@MOLECULE ZINC00526257 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3735 0.0096 C.ar 1 <0> -0.0807 2 C2 1.1695 2.0972 0.0022 C.ar 1 <0> -0.0758 3 C3 2.3856 1.4299 -0.0127 C.ar 1 <0> -0.1119 4 C4 2.4130 0.0213 -0.0201 C.ar 1 <0> -0.1608 5 C5 1.2157 -0.6943 -0.0126 C.ar 1 <0> 0.1640 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1269 7 O1 1.2302 -2.0495 -0.0206 O.3 1 <0> -0.4763 8 C7 3.7170 -0.6682 -0.0346 C.2 1 <0> 0.4090 9 O2 3.7816 -1.8558 -0.2856 O.2 1 <0> -0.4049 10 C8 4.9435 0.1011 0.2587 C.2 1 <0> -0.1378 11 C9 4.9196 1.4427 0.2653 C.2 1 <0> -0.1447 12 C10 3.6665 2.1697 -0.0205 C.2 1 <0> 0.4151 13 O3 3.6872 3.3611 -0.2587 O.2 1 <0> -0.4186 14 H1 -0.9618 1.8957 0.0259 H 1 <0> 0.1441 15 H2 1.1447 3.1769 0.0076 H 1 <0> 0.1463 16 H3 -0.9277 -0.5534 0.0081 H 1 <0> 0.1450 17 H4 1.2430 -2.4478 0.8605 H 1 <0> 0.3989 18 H5 5.8658 -0.4199 0.4697 H 1 <0> 0.1578 19 H6 5.8226 1.9944 0.4812 H 1 <0> 0.1581 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 12 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 19 1 20 12 13 2 @MOLECULE ZINC04081985 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1544 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0517 3 C3 -1.4346 -0.5338 0.0013 C.3 1 <0> -0.1072 4 C4 -2.1889 0.0264 1.2108 C.3 1 <0> -0.1723 5 C5 -1.4058 -0.3156 2.4593 C.2 1 <0> 0.3607 6 O1 -1.9391 -0.8595 3.3963 O.2 1 <0> -0.4585 7 C6 0.0624 0.0414 2.5019 C.3 1 <0> -0.1691 8 C7 0.7417 -0.5104 1.2409 C.3 1 <0> -0.0671 9 H1 0.7185 -1.6000 1.2602 H 1 <0> 0.0760 10 C8 2.1918 -0.0205 1.2136 C.3 1 <0> -0.1155 11 C9 2.8867 -0.5314 -0.0488 C.3 1 <0> -0.1138 12 C10 2.1510 0.0037 -1.2800 C.3 1 <0> -0.0702 13 H2 2.1413 1.0926 -1.2333 H 1 <0> 0.0764 14 C11 0.7089 -0.4978 -1.2637 C.3 1 <0> -0.0691 15 H3 0.7001 -1.5876 -1.2870 H 1 <0> 0.0761 16 C12 -0.0144 0.0632 -2.4931 C.3 1 <0> -0.1162 17 C13 0.6557 -0.4884 -3.7482 C.3 1 <0> -0.1034 18 C14 2.1139 -0.0296 -3.8309 C.3 1 <0> -0.1074 19 C15 2.8588 -0.4182 -2.5434 C.3 1 <0> -0.0716 20 H4 3.8494 0.0359 -2.5698 H 1 <0> 0.0742 21 C16 3.0132 -1.9470 -2.6565 C.3 1 <0> -0.1150 22 C17 3.2977 -2.1574 -4.1619 C.3 1 <0> -0.1830 23 C18 2.7858 -0.9032 -4.8899 C.2 1 <0> 0.3678 24 O2 2.8567 -0.6716 -6.0729 O.2 1 <0> -0.4383 25 C19 2.2225 1.4597 -4.1640 C.3 1 <0> -0.1312 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0641 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0617 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 29 H8 -1.9359 -0.2224 -0.9152 H 1 <0> 0.0807 30 H9 -1.4202 -1.6224 0.0548 H 1 <0> 0.0672 31 H10 -2.2790 1.1087 1.1185 H 1 <0> 0.1008 32 H11 -3.1809 -0.4221 1.2650 H 1 <0> 0.0873 33 H12 0.1741 1.1253 2.5329 H 1 <0> 0.1011 34 H13 0.5205 -0.4007 3.3866 H 1 <0> 0.0875 35 H14 2.2063 1.0694 1.2195 H 1 <0> 0.0684 36 H15 2.7170 -0.3938 2.0927 H 1 <0> 0.0650 37 H16 3.9196 -0.1834 -0.0620 H 1 <0> 0.0647 38 H17 2.8685 -1.6212 -0.0587 H 1 <0> 0.0657 39 H18 -1.0606 -0.2420 -2.4729 H 1 <0> 0.0712 40 H19 0.0517 1.1512 -2.4914 H 1 <0> 0.0724 41 H20 0.6231 -1.5777 -3.7232 H 1 <0> 0.0671 42 H21 0.1176 -0.1341 -4.6275 H 1 <0> 0.0663 43 H22 3.8516 -2.2955 -2.0533 H 1 <0> 0.0782 44 H23 2.0914 -2.4502 -2.3644 H 1 <0> 0.0779 45 H24 4.3715 -2.2394 -4.3303 H 1 <0> 0.0934 46 H25 2.7952 -3.0584 -4.5138 H 1 <0> 0.0986 47 H26 1.7344 2.0432 -3.3833 H 1 <0> 0.0662 48 H27 3.2733 1.7426 -4.2257 H 1 <0> 0.0573 49 H28 1.7370 1.6545 -5.1203 H 1 <0> 0.0634 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC02046798 47 50 0 0 0 SMALL USER_CHARGES 10,13-bis(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 H1 2.6648 3.3756 1.5346 H 1 <0> 0.0631 2 C1 1.6845 3.7855 1.2914 C.3 1 <0> -0.1429 3 H2 1.7463 4.8728 1.2465 H 1 <0> 0.0670 4 H3 0.9681 3.4937 2.0593 H 1 <0> 0.0588 5 C2 1.2287 3.2455 -0.0610 C.3 1 <0> -0.0235 6 C3 -0.1008 3.8989 -0.4129 C.3 1 <0> -0.1089 7 C4 -1.2726 3.2652 0.3277 C.3 1 <0> -0.1580 8 C5 -1.2933 1.7857 0.0075 C.2 1 <0> 0.3865 9 O1 -2.3345 1.2076 -0.2423 O.2 1 <0> -0.4597 10 C6 -0.0126 1.0772 0.0080 C.2 1 <0> -0.2427 11 C7 1.1431 1.7426 0.0005 C.2 1 <0> -0.0168 12 C8 2.4130 0.9112 0.0223 C.3 1 <0> -0.0993 13 C9 3.3621 1.3862 -1.0925 C.3 1 <0> -0.1107 14 C10 3.5709 2.8790 -0.8763 C.3 1 <0> -0.0737 15 H4 3.8324 3.0090 0.1902 H 1 <0> 0.0754 16 C11 2.2438 3.5984 -1.1457 C.3 1 <0> -0.0758 17 H5 1.8226 3.2171 -2.0873 H 1 <0> 0.0762 18 C12 2.5079 5.0855 -1.3198 C.3 1 <0> -0.1084 19 C13 3.1798 5.2993 -2.6912 C.3 1 <0> -0.1046 20 C14 4.1615 4.1853 -2.9670 C.3 1 <0> -0.1154 21 C15 4.6632 3.5295 -1.6653 C.3 1 <0> -0.0679 22 H6 5.1300 4.3144 -1.0355 H 1 <0> 0.0764 23 C16 5.7865 2.6218 -2.1898 C.3 1 <0> -0.1138 24 C17 6.4478 3.5014 -3.2867 C.3 1 <0> -0.1788 25 C18 5.4721 4.6333 -3.5887 C.2 1 <0> 0.3750 26 O2 5.6807 5.6540 -4.1838 O.2 1 <0> -0.4314 27 C19 3.5466 3.1595 -3.9217 C.3 1 <0> -0.1422 28 H7 -0.0468 4.9574 -0.1547 H 1 <0> 0.0829 29 H8 -0.2614 3.8054 -1.4872 H 1 <0> 0.0696 30 H9 -1.1602 3.4053 1.3114 H 1 <0> 0.0914 31 H10 -2.2085 3.7240 -0.0038 H 1 <0> 0.0934 32 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1321 33 H12 2.9075 1.0215 0.9856 H 1 <0> 0.0848 34 H13 2.1645 -0.1364 -0.1434 H 1 <0> 0.0779 35 H14 4.3103 0.8591 -1.0120 H 1 <0> 0.0765 36 H15 2.9039 1.2002 -2.0598 H 1 <0> 0.0708 37 H16 3.1709 5.4448 -0.5316 H 1 <0> 0.0672 38 H17 1.5686 5.6390 -1.2852 H 1 <0> 0.0706 39 H18 3.7005 6.2609 -2.6932 H 1 <0> 0.0693 40 H19 2.4119 5.3150 -3.4703 H 1 <0> 0.0693 41 H20 6.5049 2.4051 -1.3958 H 1 <0> 0.0758 42 H21 5.3984 1.6981 -2.6089 H 1 <0> 0.0818 43 H22 6.6195 2.9462 -4.1005 H 1 <0> 0.0914 44 H23 7.3882 3.9088 -2.9177 H 1 <0> 0.0926 45 H24 2.7006 2.6728 -3.4363 H 1 <0> 0.0750 46 H25 3.2059 3.6634 -4.8262 H 1 <0> 0.0603 47 H26 4.2953 2.4115 -4.1826 H 1 <0> 0.0632 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 11 1 6 5 16 1 7 5 6 1 8 6 7 1 9 6 28 1 10 6 29 1 11 7 8 1 12 7 30 1 13 7 31 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 32 1 18 11 12 1 19 12 13 1 20 12 33 1 21 12 34 1 22 13 14 1 23 13 35 1 24 13 36 1 25 14 15 1 26 14 21 1 27 14 16 1 28 16 17 1 29 16 18 1 30 18 19 1 31 18 37 1 32 18 38 1 33 19 20 1 34 19 39 1 35 19 40 1 36 20 25 1 37 20 21 1 38 20 27 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 41 1 43 23 42 1 44 24 25 1 45 24 43 1 46 24 44 1 47 25 26 2 48 27 45 1 49 27 46 1 50 27 47 1 @MOLECULE ZINC00185070 36 37 0 0 0 SMALL USER_CHARGES 4-[2-(4-hydroxy-3-methoxy-phenyl)vinyl]-2-methoxy-phenol @ATOM 1 C1 -1.1485 3.4806 0.0264 C.3 1 <0> 0.0236 2 O1 -1.2038 2.0527 0.0189 O.3 1 <0> -0.3073 3 C2 -0.0168 1.3889 0.0097 C.ar 1 <0> 0.1053 4 C3 1.1706 2.0966 0.0021 C.ar 1 <0> -0.1836 5 C4 2.3885 1.4111 -0.0133 C.ar 1 <0> -0.0266 6 C5 2.3995 0.0135 -0.0209 C.ar 1 <0> -0.1330 7 C6 1.2107 -0.6850 -0.0132 C.ar 1 <0> -0.1041 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0766 9 O2 -1.1670 -0.6980 0.0090 O.3 1 <0> -0.4861 10 C8 3.6575 2.1599 -0.0209 C.2 1 <0> -0.1023 11 C9 4.8268 1.4994 -0.0352 C.2 1 <0> -0.1023 12 C10 6.0958 2.2482 -0.0429 C.ar 1 <0> -0.0266 13 C11 6.0848 3.6458 -0.0353 C.ar 1 <0> -0.1330 14 C12 7.2736 4.3444 -0.0420 C.ar 1 <0> -0.1041 15 C13 8.4822 3.6634 -0.0558 C.ar 1 <0> 0.0765 16 C14 8.5011 2.2704 -0.0635 C.ar 1 <0> 0.1054 17 C15 7.3137 1.5627 -0.0519 C.ar 1 <0> -0.1836 18 O3 9.6880 1.6067 -0.0770 O.3 1 <0> -0.3073 19 C16 9.6328 0.1787 -0.0843 C.3 1 <0> 0.0236 20 O4 9.6513 4.3573 -0.0624 O.3 1 <0> -0.4861 21 H1 -2.1613 3.8834 0.0334 H 1 <0> 0.1031 22 H2 -0.6168 3.8190 0.9157 H 1 <0> 0.0569 23 H3 -0.6252 3.8286 -0.8642 H 1 <0> 0.0565 24 H4 1.1572 3.1765 0.0077 H 1 <0> 0.1358 25 H5 3.3389 -0.5191 -0.0331 H 1 <0> 0.1321 26 H6 1.2204 -1.7650 -0.0188 H 1 <0> 0.1389 27 H7 -1.5134 -0.8940 -0.8723 H 1 <0> 0.3881 28 H8 3.6473 3.2398 -0.0150 H 1 <0> 0.1262 29 H9 4.8370 0.4195 -0.0411 H 1 <0> 0.1262 30 H10 5.1453 4.1785 -0.0238 H 1 <0> 0.1321 31 H11 7.2639 5.4243 -0.0361 H 1 <0> 0.1389 32 H12 7.3272 0.4828 -0.0534 H 1 <0> 0.1358 33 H13 10.6456 -0.2240 -0.0950 H 1 <0> 0.1031 34 H14 9.1128 -0.1693 0.8083 H 1 <0> 0.0565 35 H15 9.0978 -0.1597 -0.9716 H 1 <0> 0.0569 36 H16 9.9971 4.5536 0.8191 H 1 <0> 0.3881 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 25 1 14 7 8 ar 15 7 26 1 16 8 9 1 17 9 27 1 18 10 11 2 19 10 28 1 20 11 12 1 21 11 29 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 30 1 26 14 15 ar 27 14 31 1 28 15 16 ar 29 15 20 1 30 16 17 ar 31 16 18 1 32 17 32 1 33 18 19 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 @MOLECULE ZINC04096508 55 55 0 0 0 SMALL USER_CHARGES 7-[2-(3-hydroxyoct-1-enyl)-5-oxo-1-cyclopent-3-enyl]heptanoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1534 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1268 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1197 4 C4 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1192 5 C5 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1439 6 C6 -0.0604 1.1126 -4.9886 C.3 1 <0> 0.1343 7 H1 0.0329 0.0273 -4.9517 H 1 <0> 0.1085 8 C7 -0.8557 1.5073 -6.2063 C.2 1 <0> -0.1918 9 C8 -0.2877 2.1968 -7.1645 C.2 1 <0> -0.1310 10 C9 -1.0830 2.5914 -8.3822 C.3 1 <0> -0.0486 11 H2 -2.1142 2.2519 -8.2846 H 1 <0> 0.0993 12 C10 -1.0402 4.0871 -8.5708 C.2 1 <0> -0.0651 13 C11 -0.4830 4.3929 -9.7337 C.2 1 <0> -0.2406 14 C12 -0.0789 3.2077 -10.4820 C.2 1 <0> 0.3884 15 O1 0.4534 3.1946 -11.5722 O.2 1 <0> -0.4330 16 C13 -0.4449 1.9971 -9.6502 C.3 1 <0> -0.1332 17 H3 -1.1049 1.4011 -10.1075 H 1 <0> 0.1003 18 C14 0.8074 1.1936 -9.2936 C.3 1 <0> -0.0984 19 C15 1.3512 0.5120 -10.5508 C.3 1 <0> -0.1286 20 C16 2.6034 -0.2915 -10.1942 C.3 1 <0> -0.1155 21 C17 3.1472 -0.9732 -11.4514 C.3 1 <0> -0.1195 22 C18 4.3995 -1.7766 -11.0948 C.3 1 <0> -0.0980 23 C19 4.9432 -2.4583 -12.3520 C.3 1 <0> -0.1583 24 C20 6.1767 -3.2497 -12.0008 C.2 1 <0> 0.4572 25 O2 6.5795 -3.2667 -10.8618 O.co2 1 <0> -0.6426 26 O3 1.2402 1.7005 -5.0581 O.3 1 <0> -0.5536 27 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.0524 28 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0530 29 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0525 30 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0612 31 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0616 32 H9 -1.7753 1.2154 -1.2238 H 1 <0> 0.0591 33 H10 -0.7675 2.6825 -1.2255 H 1 <0> 0.0592 34 H11 0.9860 1.4765 -2.4981 H 1 <0> 0.0695 35 H12 -0.0218 0.0093 -2.4963 H 1 <0> 0.0623 36 H13 -1.7991 1.2288 -3.7221 H 1 <0> 0.0713 37 H14 -0.7913 2.6960 -3.7239 H 1 <0> 0.0651 38 H15 -1.8940 1.2217 -6.2891 H 1 <0> 0.1163 39 H16 0.7505 2.4824 -7.0818 H 1 <0> 0.1251 40 H17 -1.4118 4.8082 -7.8579 H 1 <0> 0.1452 41 H18 -0.3439 5.4040 -10.0870 H 1 <0> 0.1410 42 H19 1.5651 1.8633 -8.8868 H 1 <0> 0.0664 43 H20 0.5545 0.4372 -8.5507 H 1 <0> 0.0778 44 H21 0.5934 -0.1577 -10.9576 H 1 <0> 0.0595 45 H22 1.6041 1.2684 -11.2937 H 1 <0> 0.0733 46 H23 3.3612 0.3782 -9.7874 H 1 <0> 0.0594 47 H24 2.3505 -1.0479 -9.4513 H 1 <0> 0.0594 48 H25 2.3895 -1.6428 -11.8582 H 1 <0> 0.0552 49 H26 3.4001 -0.2167 -12.1943 H 1 <0> 0.0563 50 H27 5.1572 -1.1070 -10.6880 H 1 <0> 0.0582 51 H28 4.1465 -2.5331 -10.3519 H 1 <0> 0.0581 52 H29 4.1855 -3.1280 -12.7588 H 1 <0> 0.0610 53 H30 5.1962 -1.7019 -13.0949 H 1 <0> 0.0613 54 H31 1.2337 2.6668 -5.0938 H 1 <0> 0.3725 55 O4 6.8278 -3.9356 -12.9533 O.co2 1 <0> -0.7805 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 2 21 8 38 1 22 9 10 1 23 9 39 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 2 28 12 40 1 29 13 14 1 30 13 41 1 31 14 15 2 32 14 16 1 33 16 17 1 34 16 18 1 35 18 19 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 44 1 40 19 45 1 41 20 21 1 42 20 46 1 43 20 47 1 44 21 22 1 45 21 48 1 46 21 49 1 47 22 23 1 48 22 50 1 49 22 51 1 50 23 24 1 51 23 52 1 52 23 53 1 53 24 25 2 54 24 55 1 55 26 54 1 @MOLECULE ZINC04523265 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0297 1.4330 0.0285 C.ar 1 <0> -0.0711 2 C2 1.1619 2.1361 0.0160 C.ar 1 <0> -0.1021 3 C3 2.3737 1.4685 -0.0056 C.ar 1 <0> -0.0173 4 C4 2.3769 0.0734 -0.0104 C.ar 1 <0> -0.1866 5 C5 1.1707 -0.6383 -0.0032 C.ar 1 <0> 0.1606 6 C6 -0.0324 0.0525 0.0175 C.ar 1 <0> -0.1561 7 O1 1.1786 -1.9947 -0.0168 O.3 1 <0> -0.4804 8 C7 3.6629 -0.6534 -0.0097 C.2 1 <0> 0.4350 9 O2 3.7222 -1.8274 -0.3220 O.2 1 <0> -0.4171 10 C8 4.8747 0.0947 0.3830 C.ar 1 <0> -0.1745 11 C9 4.8528 1.4897 0.3858 C.ar 1 <0> -0.0235 12 C10 5.9899 2.1771 0.7714 C.ar 1 <0> -0.1142 13 C11 7.1357 1.4940 1.1389 C.ar 1 <0> -0.0484 14 C12 7.1661 0.1137 1.1280 C.ar 1 <0> -0.1342 15 C13 6.0359 -0.5969 0.7504 C.ar 1 <0> 0.1642 16 O3 6.0551 -1.9532 0.7379 O.3 1 <0> -0.4811 17 C14 8.3626 2.2641 1.5547 C.3 1 <0> 0.1133 18 O4 8.3287 2.4885 2.9655 O.3 1 <0> -0.5640 19 C15 3.6414 2.2676 -0.0305 C.3 1 <0> 0.0001 20 H1 3.5285 3.1207 0.6385 H 1 <0> 0.1267 21 C16 3.8613 2.7914 -1.4512 C.3 1 <0> 0.1166 22 H2 4.0451 1.9532 -2.1233 H 1 <0> 0.0720 23 C17 5.0684 3.7329 -1.4670 C.3 1 <0> 0.0860 24 H3 5.9641 3.1815 -1.1809 H 1 <0> 0.0762 25 C18 5.2454 4.2997 -2.8790 C.3 1 <0> 0.0782 26 H4 5.4605 3.4877 -3.5736 H 1 <0> 0.0748 27 C19 3.9525 5.0051 -3.2999 C.3 1 <0> 0.0540 28 H5 4.0502 5.3636 -4.3246 H 1 <0> 0.0648 29 C20 2.7885 4.0146 -3.2132 C.3 1 <0> 0.0598 30 H6 2.9582 3.1925 -3.9086 H 1 <0> 0.0716 31 O5 2.6988 3.5020 -1.8823 O.3 1 <0> -0.3334 32 C21 1.4839 4.7274 -3.5747 C.3 1 <0> 0.0835 33 O6 0.4158 3.7786 -3.6073 O.3 1 <0> -0.5587 34 O7 3.7063 6.1107 -2.4286 O.3 1 <0> -0.5235 35 O8 6.3263 5.2344 -2.8869 O.3 1 <0> -0.5504 36 O9 4.8516 4.8030 -0.5452 O.3 1 <0> -0.5267 37 H7 -0.9668 1.9694 0.0515 H 1 <0> 0.1318 38 H8 1.1461 3.2160 0.0229 H 1 <0> 0.1369 39 H9 -0.9676 -0.4878 0.0247 H 1 <0> 0.1354 40 H10 1.1914 -2.3968 0.8625 H 1 <0> 0.3931 41 H11 5.9831 3.2570 0.7859 H 1 <0> 0.1435 42 H12 8.0664 -0.4108 1.4119 H 1 <0> 0.1393 43 H13 6.3333 -2.3349 -0.1058 H 1 <0> 0.3993 44 H14 9.2545 1.6921 1.2991 H 1 <0> 0.0598 45 H15 8.3839 3.2219 1.0348 H 1 <0> 0.0608 46 H16 9.0895 2.9801 3.3040 H 1 <0> 0.3849 47 H17 1.2684 5.4916 -2.8279 H 1 <0> 0.0600 48 H18 1.5846 5.1949 -4.5542 H 1 <0> 0.0605 49 H19 -0.4437 4.1615 -3.8305 H 1 <0> 0.3827 50 H20 2.9014 6.6042 -2.6373 H 1 <0> 0.3706 51 H21 6.4950 5.6335 -3.7514 H 1 <0> 0.3843 52 H22 5.5785 5.4394 -0.5033 H 1 <0> 0.3830 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 19 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 39 1 13 7 40 1 14 8 9 2 15 8 10 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 19 1 20 12 13 ar 21 12 41 1 22 13 14 ar 23 13 17 1 24 14 15 ar 25 14 42 1 26 15 16 1 27 16 43 1 28 17 18 1 29 17 44 1 30 17 45 1 31 18 46 1 32 19 20 1 33 19 21 1 34 21 22 1 35 21 31 1 36 21 23 1 37 23 24 1 38 23 25 1 39 23 36 1 40 25 26 1 41 25 27 1 42 25 35 1 43 27 28 1 44 27 29 1 45 27 34 1 46 29 30 1 47 29 31 1 48 29 32 1 49 32 33 1 50 32 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 @MOLECULE ZINC03814360 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0791 1.5267 -0.0241 C.3 1 <0> -0.1536 2 C2 -0.0620 -0.0032 -0.0340 C.3 1 <0> -0.0506 3 C3 -1.4996 -0.5307 -0.0608 C.3 1 <0> -0.1074 4 C4 -2.2727 0.0180 1.1418 C.3 1 <0> -0.1722 5 C5 -1.5107 -0.3367 2.3997 C.2 1 <0> 0.3611 6 O1 -2.0584 -0.8912 3.3222 O.2 1 <0> -0.4588 7 C6 -0.0437 0.0225 2.4684 C.3 1 <0> -0.1686 8 C7 0.6550 -0.5142 1.2167 C.3 1 <0> -0.0671 9 H1 0.6353 -1.6039 1.2286 H 1 <0> 0.0748 10 C8 2.1047 -0.0227 1.2198 C.3 1 <0> -0.1157 11 C9 2.8251 -0.5267 -0.0312 C.3 1 <0> -0.1139 12 C10 2.1153 0.0158 -1.2732 C.3 1 <0> -0.0745 13 H2 2.1230 1.1057 -1.2595 H 1 <0> 0.0857 14 C11 0.6681 -0.4981 -1.2845 C.3 1 <0> -0.0669 15 H3 0.6802 -1.5880 -1.2755 H 1 <0> 0.0665 16 C12 -0.0757 -0.0424 -2.5353 C.3 1 <0> -0.1208 17 C13 0.6746 -0.4510 -3.8142 C.3 1 <0> -0.1028 18 C14 2.0633 0.1522 -3.7349 C.3 1 <0> -0.0579 19 C15 2.7956 -0.4911 -2.5311 C.3 1 <0> -0.0829 20 H4 2.7257 -1.5774 -2.5882 H 1 <0> 0.0740 21 C16 4.2385 -0.0216 -2.7472 C.3 1 <0> -0.1123 22 C17 4.4269 -0.1743 -4.2813 C.3 1 <0> -0.1563 23 C18 2.9990 -0.1352 -4.9046 C.3 1 <0> 0.1094 24 H5 2.7384 -1.0847 -5.3722 H 1 <0> 0.0589 25 O2 2.9342 0.9236 -5.8621 O.3 1 <0> -0.5616 26 C19 1.9594 1.6627 -3.5144 C.3 1 <0> -0.1341 27 H6 0.9444 1.9014 -0.0139 H 1 <0> 0.0641 28 H7 -0.5902 1.8901 -0.9156 H 1 <0> 0.0611 29 H8 -0.6037 1.8784 0.8642 H 1 <0> 0.0573 30 H9 -1.9865 -0.2101 -0.9818 H 1 <0> 0.0807 31 H10 -1.4873 -1.6197 -0.0178 H 1 <0> 0.0666 32 H11 -2.3605 1.1013 1.0588 H 1 <0> 0.1007 33 H12 -3.2658 -0.4300 1.1754 H 1 <0> 0.0872 34 H13 0.0655 1.1062 2.5100 H 1 <0> 0.1009 35 H14 0.4010 -0.4260 3.3568 H 1 <0> 0.0876 36 H15 2.1179 1.0672 1.2312 H 1 <0> 0.0681 37 H16 2.6132 -0.3995 2.1072 H 1 <0> 0.0638 38 H17 3.8582 -0.1792 -0.0214 H 1 <0> 0.0647 39 H18 2.8066 -1.6164 -0.0480 H 1 <0> 0.0614 40 H19 -1.0679 -0.4936 -2.5445 H 1 <0> 0.0641 41 H20 -0.1788 1.0425 -2.5135 H 1 <0> 0.0717 42 H21 0.7449 -1.5372 -3.8719 H 1 <0> 0.0611 43 H22 0.1524 -0.0653 -4.6898 H 1 <0> 0.0656 44 H23 4.3545 1.0195 -2.4460 H 1 <0> 0.0703 45 H24 4.9371 -0.6606 -2.2072 H 1 <0> 0.0656 46 H25 5.0422 0.6392 -4.6655 H 1 <0> 0.0735 47 H26 4.8913 -1.1342 -4.5074 H 1 <0> 0.0642 48 H27 3.5088 0.7959 -6.6293 H 1 <0> 0.3748 49 H28 1.3664 1.8595 -2.6213 H 1 <0> 0.0609 50 H29 2.9579 2.0808 -3.3871 H 1 <0> 0.0533 51 H30 1.4798 2.1237 -4.3779 H 1 <0> 0.0585 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 23 1 39 18 19 1 40 18 26 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 24 1 50 23 25 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC04523267 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1712 1.9575 0.3021 C.ar 1 <0> -0.0700 2 C2 1.3852 2.6056 0.1591 C.ar 1 <0> -0.1358 3 C3 2.5682 1.8883 0.1335 C.ar 1 <0> -0.0108 4 C4 2.5195 0.4996 0.2586 C.ar 1 <0> -0.1706 5 C5 1.2903 -0.1570 0.3981 C.ar 1 <0> 0.1661 6 C6 0.1168 0.5830 0.4200 C.ar 1 <0> -0.1567 7 O1 1.2472 -1.5081 0.5105 O.3 1 <0> -0.4791 8 C7 3.7756 -0.2777 0.2569 C.2 1 <0> 0.4429 9 O2 3.7731 -1.4767 0.0526 O.2 1 <0> -0.4191 10 C8 5.0350 0.4512 0.5113 C.ar 1 <0> -0.1640 11 C9 5.0650 1.8403 0.3853 C.ar 1 <0> -0.0110 12 C10 6.2473 2.5114 0.6423 C.ar 1 <0> -0.1256 13 C11 7.3865 1.8168 1.0088 C.ar 1 <0> -0.0497 14 C12 7.3651 0.4412 1.1249 C.ar 1 <0> -0.1379 15 C13 6.1893 -0.2525 0.8775 C.ar 1 <0> 0.1647 16 O3 6.1576 -1.6039 0.9905 O.3 1 <0> -0.4819 17 C14 8.6631 2.5691 1.2833 C.3 1 <0> 0.1143 18 O4 8.7199 2.9222 2.6668 O.3 1 <0> -0.5637 19 C15 3.8610 2.6276 -0.0350 C.3 1 <0> -0.0047 20 H1 3.8189 3.5420 0.5568 H 1 <0> 0.1284 21 C16 4.0168 3.0103 -1.5081 C.3 1 <0> 0.1104 22 H2 3.1324 3.5555 -1.8376 H 1 <0> 0.0933 23 C17 5.2546 3.8952 -1.6775 C.3 1 <0> 0.0760 24 H3 6.1338 3.3658 -1.3104 H 1 <0> 0.0902 25 C18 5.4380 4.2243 -3.1622 C.3 1 <0> 0.0808 26 H4 6.3489 4.8076 -3.2965 H 1 <0> 0.0731 27 C19 5.5449 2.9175 -3.9541 C.3 1 <0> 0.0484 28 H5 6.4300 2.3684 -3.6331 H 1 <0> 0.0794 29 C20 4.2959 2.0704 -3.6968 C.3 1 <0> 0.0654 30 H6 4.3859 1.1206 -4.2240 H 1 <0> 0.1106 31 O5 4.1676 1.8267 -2.2946 O.3 1 <0> -0.3403 32 C21 3.0596 2.8182 -4.2000 C.3 1 <0> 0.0331 33 O6 1.9154 1.9680 -4.1005 O.3 1 <0> -0.5671 34 O7 5.6451 3.2113 -5.3490 O.3 1 <0> -0.5577 35 O8 4.3156 4.9767 -3.6273 O.3 1 <0> -0.5442 36 O9 5.0817 5.1049 -0.9367 O.3 1 <0> -0.5410 37 H7 -0.7425 2.5328 0.3262 H 1 <0> 0.1332 38 H8 1.4097 3.6813 0.0661 H 1 <0> 0.1317 39 H9 -0.8357 0.0856 0.5286 H 1 <0> 0.1364 40 H10 1.2964 -1.8287 1.4215 H 1 <0> 0.3934 41 H11 6.2812 3.5875 0.5565 H 1 <0> 0.1373 42 H12 8.2605 -0.0929 1.4069 H 1 <0> 0.1377 43 H13 6.3719 -2.0721 0.1720 H 1 <0> 0.3993 44 H14 9.5169 1.9391 1.0338 H 1 <0> 0.0596 45 H15 8.6895 3.4739 0.6760 H 1 <0> 0.0578 46 H16 9.5168 3.4099 2.9159 H 1 <0> 0.3845 47 H17 2.9030 3.7105 -3.5940 H 1 <0> 0.0888 48 H18 3.2082 3.1070 -5.2405 H 1 <0> 0.0554 49 H19 1.0934 2.3777 -4.4030 H 1 <0> 0.3784 50 H20 5.7161 2.4281 -5.9118 H 1 <0> 0.3901 51 H21 4.3653 5.2201 -4.5618 H 1 <0> 0.3863 52 H22 5.8298 5.7145 -0.9989 H 1 <0> 0.3842 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 19 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 39 1 13 7 40 1 14 8 9 2 15 8 10 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 19 1 20 12 13 ar 21 12 41 1 22 13 14 ar 23 13 17 1 24 14 15 ar 25 14 42 1 26 15 16 1 27 16 43 1 28 17 18 1 29 17 44 1 30 17 45 1 31 18 46 1 32 19 20 1 33 19 21 1 34 21 22 1 35 21 31 1 36 21 23 1 37 23 24 1 38 23 25 1 39 23 36 1 40 25 26 1 41 25 27 1 42 25 35 1 43 27 28 1 44 27 29 1 45 27 34 1 46 29 30 1 47 29 31 1 48 29 32 1 49 32 33 1 50 32 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 @MOLECULE ZINC03814379 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1327 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0582 3 C3 -1.4158 -0.5376 0.0743 C.3 1 <0> -0.1031 4 C4 -2.0776 0.1004 1.3058 C.3 1 <0> -0.1175 5 C5 -1.2987 -0.1970 2.5836 C.3 1 <0> -0.0706 6 H1 -1.3515 -1.2658 2.7907 H 1 <0> 0.0723 7 C6 0.1752 0.2165 2.4630 C.3 1 <0> -0.0761 8 H2 0.2494 1.2951 2.3243 H 1 <0> 0.0863 9 C7 0.7514 -0.5272 1.2569 C.3 1 <0> -0.0831 10 H3 0.6125 -1.6031 1.3628 H 1 <0> 0.0780 11 C8 2.2067 -0.1924 0.9110 C.3 1 <0> -0.1134 12 C9 2.3039 -0.5736 -0.5914 C.3 1 <0> -0.1574 13 C10 0.8625 -0.5030 -1.1542 C.3 1 <0> 0.1103 14 H4 0.5320 -1.4921 -1.4715 H 1 <0> 0.0569 15 O1 0.8024 0.4146 -2.2480 O.3 1 <0> -0.5600 16 C11 0.9157 -0.1993 3.7375 C.3 1 <0> -0.1135 17 C12 0.3625 0.5959 4.9221 C.3 1 <0> -0.0981 18 C13 -1.1396 0.3896 4.9907 C.2 1 <0> -0.0231 19 C14 -1.6676 0.0666 6.1711 C.2 1 <0> -0.2438 20 C15 -3.1159 -0.1282 6.2982 C.2 1 <0> 0.3878 21 O2 -3.5965 -0.7740 7.2060 O.2 1 <0> -0.4582 22 C16 -3.9807 0.5207 5.2350 C.3 1 <0> -0.1689 23 C17 -3.3979 0.1372 3.8755 C.3 1 <0> -0.1093 24 C18 -1.9353 0.5692 3.7501 C.3 1 <0> -0.0624 25 H5 -1.9238 1.6303 3.5011 H 1 <0> 0.0904 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0541 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0596 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0596 29 H9 -1.9632 -0.2607 -0.8268 H 1 <0> 0.0675 30 H10 -1.3995 -1.6222 0.1815 H 1 <0> 0.0630 31 H11 -2.1276 1.1799 1.1632 H 1 <0> 0.0695 32 H12 -3.0901 -0.2904 1.4077 H 1 <0> 0.0660 33 H13 2.4020 0.8706 1.0526 H 1 <0> 0.0710 34 H14 2.8929 -0.7943 1.5068 H 1 <0> 0.0662 35 H15 2.9456 0.1342 -1.1162 H 1 <0> 0.0726 36 H16 2.6974 -1.5847 -0.6961 H 1 <0> 0.0668 37 H17 1.3308 0.1496 -3.0133 H 1 <0> 0.3754 38 H18 0.7681 -1.2649 3.9134 H 1 <0> 0.0656 39 H19 1.9798 0.0081 3.6247 H 1 <0> 0.0719 40 H20 0.8223 0.2433 5.8454 H 1 <0> 0.0776 41 H21 0.5800 1.6550 4.7845 H 1 <0> 0.0839 42 H22 -1.0290 -0.0520 7.0340 H 1 <0> 0.1334 43 H23 -5.0043 0.1549 5.3159 H 1 <0> 0.0923 44 H24 -3.9630 1.6041 5.3535 H 1 <0> 0.0995 45 H25 -3.4588 -0.9444 3.7551 H 1 <0> 0.0688 46 H26 -3.9842 0.6144 3.0902 H 1 <0> 0.0830 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 @MOLECULE ZINC00145536 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3599 0.0095 C.ar 1 <0> -0.1584 2 C2 1.1697 2.0840 0.0021 C.ar 1 <0> -0.1169 3 C3 2.3857 1.4391 -0.0130 C.ar 1 <0> -0.1272 4 C4 2.4313 0.0473 -0.0209 C.ar 1 <0> 0.0792 5 C5 1.2273 -0.6846 -0.0134 C.ar 1 <0> -0.1063 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0747 7 C7 1.5765 -2.0555 -0.0246 C.2 1 <0> -0.1859 8 C8 2.9352 -2.1366 -0.0382 C.2 1 <0> 0.0472 9 N1 3.4642 -0.8590 -0.0361 N.pl3 1 <0> -0.5667 10 H1 4.4088 -0.6387 -0.0446 H 1 <0> 0.4179 11 C9 3.7129 -3.3792 -0.0533 C.2 1 <0> 0.5414 12 O1 4.9364 -3.3355 -0.0649 O.co2 1 <0> -0.6871 13 O2 3.1390 -4.4607 -0.0543 O.co2 1 <0> -0.6662 14 H2 -0.9617 1.8819 0.0259 H 1 <0> 0.1136 15 H3 1.1370 3.1634 0.0078 H 1 <0> 0.1165 16 H4 3.3019 2.0110 -0.0190 H 1 <0> 0.1134 17 H5 -0.9250 -0.5581 0.0079 H 1 <0> 0.1163 18 H6 0.8886 -2.8881 -0.0226 H 1 <0> 0.1439 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 18 1 15 8 9 1 16 8 11 1 17 9 10 1 18 11 12 2 19 11 13 1 @MOLECULE ZINC00097718 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0295 1.3594 0.0797 C.ar 1 <0> -0.0995 2 C2 1.1530 2.0774 0.0559 C.ar 1 <0> -0.1356 3 C3 2.3639 1.4173 0.0224 C.ar 1 <0> -0.0624 4 C4 2.3943 0.0217 0.0130 C.ar 1 <0> -0.1277 5 C5 1.1976 -0.6966 0.0376 C.ar 1 <0> -0.0752 6 C6 -0.0064 -0.0240 0.0705 C.ar 1 <0> -0.1288 7 C7 3.6879 -0.6923 -0.0234 C.2 1 <0> 0.5515 8 O1 4.7284 -0.0642 -0.0451 O.2 1 <0> -0.5408 9 N1 3.7139 -2.0398 -0.0323 N.am 1 <0> -0.6336 10 C8 4.9251 -2.7111 -0.1600 C.ar 1 <0> 0.1709 11 C9 6.0752 -2.1930 0.4214 C.ar 1 <0> -0.1410 12 C10 7.2759 -2.8610 0.2939 C.ar 1 <0> -0.1110 13 C11 7.3459 -4.0511 -0.4135 C.ar 1 <0> -0.1552 14 C12 6.2169 -4.5813 -0.9973 C.ar 1 <0> -0.0695 15 C13 4.9909 -3.9197 -0.8725 C.ar 1 <0> -0.1638 16 C14 3.7793 -4.4831 -1.4884 C.2 1 <0> 0.5258 17 O2 3.8196 -5.5827 -2.0232 O.co2 1 <0> -0.6798 18 O3 2.7314 -3.8520 -1.4657 O.co2 1 <0> -0.6892 19 H1 -0.9746 1.8811 0.1101 H 1 <0> 0.1236 20 H2 1.1280 3.1571 0.0632 H 1 <0> 0.1260 21 H3 3.2862 1.9789 0.0031 H 1 <0> 0.1341 22 H4 1.2142 -1.7765 0.0301 H 1 <0> 0.1376 23 H5 -0.9330 -0.5785 0.0895 H 1 <0> 0.1284 24 H6 2.8878 -2.5414 0.0502 H 1 <0> 0.4239 25 H7 6.0298 -1.2659 0.9736 H 1 <0> 0.1326 26 H8 8.1671 -2.4536 0.7479 H 1 <0> 0.1156 27 H9 8.2911 -4.5652 -0.5075 H 1 <0> 0.1146 28 H10 6.2774 -5.5087 -1.5476 H 1 <0> 0.1286 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 24 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 25 1 21 12 13 ar 22 12 26 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 28 1 27 15 16 1 28 16 17 2 29 16 18 1 @MOLECULE ZINC13507526 49 48 0 0 0 SMALL USER_CHARGES (6Z,9Z,12E)-octadeca-6,9,12-trienoic acid @ATOM 1 C1 6.3646 7.8319 -4.1891 C.3 1 <0> -0.1539 2 C2 5.8911 7.0330 -2.9732 C.3 1 <0> -0.1256 3 C3 5.3688 5.6697 -3.4306 C.3 1 <0> -0.1220 4 C4 4.8953 4.8708 -2.2147 C.3 1 <0> -0.1148 5 C5 4.3729 3.5074 -2.6721 C.3 1 <0> -0.0915 6 C6 3.9065 2.7205 -1.4745 C.2 1 <0> -0.1647 7 C7 2.6875 2.2423 -1.4392 C.2 1 <0> -0.1455 8 C8 2.2211 1.4554 -0.2416 C.3 1 <0> -0.0747 9 C9 0.9645 2.0779 0.3102 C.2 1 <0> -0.1619 10 C10 -0.1119 1.3486 0.4707 C.2 1 <0> -0.1415 11 C11 -0.0575 -0.1380 0.2301 C.3 1 <0> -0.0859 12 C12 -0.6679 -0.8595 1.4039 C.2 1 <0> -0.1660 13 C13 -1.6351 -1.7220 1.2118 C.2 1 <0> -0.1450 14 C14 -2.0272 -2.1146 -0.1894 C.3 1 <0> -0.1040 15 C15 -1.9813 -3.6380 -0.3239 C.3 1 <0> -0.1130 16 C16 -2.3795 -4.0366 -1.7464 C.3 1 <0> -0.0989 17 C17 -2.3336 -5.5600 -1.8809 C.3 1 <0> -0.1581 18 C18 -2.7257 -5.9526 -3.2820 C.2 1 <0> 0.4570 19 O1 -3.0125 -5.1013 -4.0901 O.co2 1 <0> -0.6425 20 H1 7.1631 7.2874 -4.6931 H 1 <0> 0.0532 21 H2 5.5314 7.9743 -4.8772 H 1 <0> 0.0535 22 H3 6.7367 8.8032 -3.8632 H 1 <0> 0.0523 23 H4 5.0926 7.5776 -2.4691 H 1 <0> 0.0602 24 H5 6.7244 6.8907 -2.2850 H 1 <0> 0.0600 25 H6 6.1672 5.1251 -3.9346 H 1 <0> 0.0613 26 H7 4.5355 5.8120 -4.1187 H 1 <0> 0.0614 27 H8 4.0968 5.4153 -1.7107 H 1 <0> 0.0615 28 H9 5.7285 4.7284 -1.5265 H 1 <0> 0.0611 29 H10 5.1714 2.9629 -3.1761 H 1 <0> 0.0694 30 H11 3.5397 3.6498 -3.3602 H 1 <0> 0.0652 31 H12 4.5773 2.5509 -0.6452 H 1 <0> 0.1064 32 H13 2.0167 2.4119 -2.2685 H 1 <0> 0.1085 33 H14 2.9972 1.4643 0.5237 H 1 <0> 0.0708 34 H15 2.0165 0.4271 -0.5397 H 1 <0> 0.0877 35 H16 0.9513 3.1253 0.5732 H 1 <0> 0.1072 36 H17 -1.0392 1.8135 0.7712 H 1 <0> 0.1089 37 H18 -0.6146 -0.3802 -0.6749 H 1 <0> 0.0895 38 H19 0.9804 -0.4493 0.1121 H 1 <0> 0.0816 39 H20 -0.3081 -0.6655 2.4036 H 1 <0> 0.1051 40 H21 -2.1513 -2.1517 2.0575 H 1 <0> 0.1072 41 H22 -3.0376 -1.7619 -0.3962 H 1 <0> 0.0694 42 H23 -1.3331 -1.6660 -0.9001 H 1 <0> 0.0753 43 H24 -0.9709 -3.9908 -0.1170 H 1 <0> 0.0571 44 H25 -2.6754 -4.0866 0.3869 H 1 <0> 0.0569 45 H26 -3.3898 -3.6838 -1.9532 H 1 <0> 0.0593 46 H27 -1.6854 -3.5880 -2.4571 H 1 <0> 0.0590 47 H28 -1.3232 -5.9127 -1.6740 H 1 <0> 0.0615 48 H29 -3.0277 -6.0085 -1.1702 H 1 <0> 0.0615 49 O2 -2.7565 -7.2480 -3.6323 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 2 32 12 39 1 33 13 14 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC08215728 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3486 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5986 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5035 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1018 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2982 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5509 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4621 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2882 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4750 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2958 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1114 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1880 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0789 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0876 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0863 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.1000 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3412 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1421 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7606 20 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2799 21 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.1154 22 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1265 23 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0901 24 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.2104 25 O6 2.2646 -11.2267 3.6088 O.2 1 <0> -1.1919 26 O7 4.3058 -9.9493 4.4731 O.3 1 <0> -1.2031 27 O8 2.0480 -9.7001 5.6503 O.3 1 <0> -1.2033 28 O9 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5466 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8229 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2003 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2320 32 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.0974 33 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0867 34 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0745 35 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0562 36 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3762 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4053 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4186 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 28 36 1 39 29 37 1 40 29 38 1 @MOLECULE ZINC00225408 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3833 0.0096 C.ar 1 <0> -0.0192 2 C2 1.1753 2.0933 0.0021 C.ar 1 <0> 0.0210 3 C3 2.3827 1.4180 -0.0130 C.ar 1 <0> -0.1517 4 C4 2.4015 0.0306 -0.0211 C.ar 1 <0> 0.2994 5 C5 1.2094 -0.6794 -0.0135 C.ar 1 <0> -0.1516 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0211 7 Cl1 -1.4894 -0.8924 0.0120 Cl 1 <0> -0.0662 8 Cl2 1.2330 -2.4152 -0.0236 Cl 1 <0> -0.0670 9 O1 3.5886 -0.6334 -0.0368 O.3 1 <0> -0.6478 10 Cl3 3.8741 2.3063 -0.0225 Cl 1 <0> -0.0670 11 Cl4 1.1518 3.8291 0.0110 Cl 1 <0> -0.0663 12 O2 -1.2038 2.0473 0.0302 O.3 1 <0> -0.4705 13 H1 -1.5343 2.2346 0.9194 H 1 <0> 0.3658 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 12 13 1 @MOLECULE ZINC03814418 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0715 1.5243 -0.0191 C.3 1 <0> -0.1491 2 C2 -0.0539 -0.0055 -0.0297 C.3 1 <0> -0.0516 3 C3 -1.4898 -0.5265 -0.0566 C.3 1 <0> -0.1057 4 C4 -1.4798 -2.0568 -0.1319 C.3 1 <0> -0.1724 5 C5 -0.6452 -2.5865 1.0133 C.2 1 <0> 0.3608 6 O1 -1.0794 -3.4333 1.7567 O.2 1 <0> -0.4593 7 C6 0.7472 -2.0279 1.2022 C.3 1 <0> -0.1712 8 C7 0.6673 -0.5113 1.2217 C.3 1 <0> -0.0686 9 H1 0.1255 -0.1909 2.1116 H 1 <0> 0.0757 10 C8 2.0926 0.0504 1.2401 C.3 1 <0> -0.1168 11 C9 2.8408 -0.4263 -0.0069 C.3 1 <0> -0.1180 12 C10 2.1172 0.0707 -1.2586 C.3 1 <0> -0.0760 13 H2 2.0827 1.1601 -1.2548 H 1 <0> 0.0861 14 C11 0.6873 -0.4932 -1.2742 C.3 1 <0> -0.0720 15 H3 0.7366 -1.5818 -1.2519 H 1 <0> 0.0693 16 C12 -0.0660 -0.0718 -2.5312 C.3 1 <0> -0.1208 17 C13 0.7050 -0.4613 -3.8037 C.3 1 <0> -0.1027 18 C14 2.0706 0.1919 -3.7221 C.3 1 <0> -0.0581 19 C15 2.8254 -0.4143 -2.5093 C.3 1 <0> -0.0826 20 H4 2.7976 -1.5026 -2.5631 H 1 <0> 0.0731 21 C16 4.2502 0.1108 -2.7172 C.3 1 <0> -0.1122 22 C17 4.4550 -0.0372 -4.2497 C.3 1 <0> -0.1556 23 C18 3.0215 -0.0666 -4.8859 C.3 1 <0> 0.1090 24 H5 2.7987 -1.0277 -5.3493 H 1 <0> 0.0599 25 O2 2.9215 0.9838 -5.8496 O.3 1 <0> -0.5617 26 C19 1.9111 1.6986 -3.5096 C.3 1 <0> -0.1345 27 H6 0.9519 1.8995 -0.0110 H 1 <0> 0.0655 28 H7 -0.5847 1.8879 -0.9094 H 1 <0> 0.0601 29 H8 -0.5943 1.8755 0.8705 H 1 <0> 0.0549 30 H9 -2.0074 -0.2111 0.8493 H 1 <0> 0.0672 31 H10 -2.0058 -0.1236 -0.9280 H 1 <0> 0.0798 32 H11 -2.4987 -2.4349 -0.0490 H 1 <0> 0.0872 33 H12 -1.0459 -2.3747 -1.0800 H 1 <0> 0.1000 34 H13 1.1614 -2.3886 2.1437 H 1 <0> 0.0878 35 H14 1.3833 -2.3438 0.3752 H 1 <0> 0.1046 36 H15 2.0543 1.1397 1.2471 H 1 <0> 0.0712 37 H16 2.6109 -0.3016 2.1321 H 1 <0> 0.0643 38 H17 3.8568 -0.0315 0.0060 H 1 <0> 0.0648 39 H18 2.8749 -1.5158 -0.0157 H 1 <0> 0.0635 40 H19 -1.0414 -0.5581 -2.5423 H 1 <0> 0.0643 41 H20 -0.2076 1.0089 -2.5167 H 1 <0> 0.0721 42 H21 0.8146 -1.5446 -3.8539 H 1 <0> 0.0608 43 H22 0.1735 -0.1003 -4.6843 H 1 <0> 0.0660 44 H23 4.3234 1.1563 -2.4175 H 1 <0> 0.0704 45 H24 4.9696 -0.4994 -2.1712 H 1 <0> 0.0658 46 H25 5.0405 0.7993 -4.6314 H 1 <0> 0.0738 47 H26 4.9583 -0.9784 -4.4707 H 1 <0> 0.0633 48 H27 3.5040 0.8735 -6.6136 H 1 <0> 0.3748 49 H28 1.3059 1.8782 -2.6210 H 1 <0> 0.0611 50 H29 2.8931 2.1530 -3.3783 H 1 <0> 0.0533 51 H30 1.4206 2.1381 -4.3782 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 23 1 39 18 19 1 40 18 26 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 24 1 50 23 25 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC13507528 49 48 0 0 0 SMALL USER_CHARGES (6Z,9E,12Z)-octadeca-6,9,12-trienoic acid @ATOM 1 C1 -1.5134 12.0623 9.4994 C.3 1 <0> -0.1541 2 C2 -0.7652 10.7671 9.8211 C.3 1 <0> -0.1255 3 C3 -0.4377 10.0308 8.5206 C.3 1 <0> -0.1220 4 C4 0.3105 8.7355 8.8423 C.3 1 <0> -0.1135 5 C5 0.6381 7.9992 7.5418 C.3 1 <0> -0.1027 6 C6 1.3750 6.7235 7.8587 C.2 1 <0> -0.1631 7 C7 0.9360 5.5805 7.3929 C.2 1 <0> -0.1492 8 C8 -0.2015 5.5565 6.4046 C.3 1 <0> -0.0717 9 C9 0.1979 4.7459 5.1986 C.2 1 <0> -0.1617 10 C10 -0.5455 3.7397 4.8102 C.2 1 <0> -0.1405 11 C11 -0.1461 2.9292 3.6041 C.3 1 <0> -0.0755 12 C12 -0.0598 1.4732 3.9835 C.2 1 <0> -0.1668 13 C13 -0.7277 0.5775 3.2996 C.2 1 <0> -0.1445 14 C14 -1.4445 0.9753 2.0351 C.3 1 <0> -0.1035 15 C15 -1.0248 0.0437 0.8963 C.3 1 <0> -0.1132 16 C16 -1.7525 0.4477 -0.3875 C.3 1 <0> -0.0989 17 C17 -1.3327 -0.4839 -1.5263 C.3 1 <0> -0.1582 18 C18 -2.0495 -0.0861 -2.7909 C.2 1 <0> 0.4570 19 O1 -2.8172 0.8469 -2.7821 O.co2 1 <0> -0.6425 20 H1 -1.7467 12.5869 10.4259 H 1 <0> 0.0525 21 H2 -0.8884 12.6963 8.8705 H 1 <0> 0.0533 22 H3 -2.4380 11.8265 8.9726 H 1 <0> 0.0538 23 H4 -1.3902 10.1331 10.4501 H 1 <0> 0.0603 24 H5 0.1594 11.0028 10.3480 H 1 <0> 0.0598 25 H6 0.1873 10.6647 7.8917 H 1 <0> 0.0613 26 H7 -1.3623 9.7950 7.9938 H 1 <0> 0.0619 27 H8 -0.3145 8.1016 9.4713 H 1 <0> 0.0615 28 H9 1.2351 8.9713 9.3692 H 1 <0> 0.0605 29 H10 1.2631 8.6332 6.9128 H 1 <0> 0.0682 30 H11 -0.2866 7.7634 7.0149 H 1 <0> 0.0766 31 H12 2.2650 6.7515 8.4699 H 1 <0> 0.1074 32 H13 1.3893 4.6554 7.7170 H 1 <0> 0.1082 33 H14 -0.4364 6.5752 6.0962 H 1 <0> 0.0837 34 H15 -1.0782 5.1066 6.8706 H 1 <0> 0.0720 35 H16 1.0970 4.9947 4.6544 H 1 <0> 0.1080 36 H17 -1.4446 3.4909 5.3543 H 1 <0> 0.1074 37 H18 0.8248 3.2688 3.2434 H 1 <0> 0.0712 38 H19 -0.8905 3.0563 2.8182 H 1 <0> 0.0897 39 H20 0.5527 1.1683 4.8191 H 1 <0> 0.1050 40 H21 -0.7647 -0.4461 3.6420 H 1 <0> 0.1073 41 H22 -1.1854 2.0025 1.7784 H 1 <0> 0.0751 42 H23 -2.5210 0.8996 2.1884 H 1 <0> 0.0697 43 H24 -1.2838 -0.9834 1.1530 H 1 <0> 0.0570 44 H25 0.0517 0.1195 0.7429 H 1 <0> 0.0571 45 H26 -2.8290 0.3720 -0.2342 H 1 <0> 0.0594 46 H27 -1.4934 1.4749 -0.6442 H 1 <0> 0.0591 47 H28 -0.2562 -0.4082 -1.6797 H 1 <0> 0.0615 48 H29 -1.5918 -1.5111 -1.2697 H 1 <0> 0.0615 49 O2 -1.8350 -0.7681 -3.9269 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 2 32 12 39 1 33 13 14 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC05510392 49 48 0 0 0 SMALL USER_CHARGES (6Z,9E,12E)-octadeca-6,9,12-trienoic acid @ATOM 1 C1 2.5892 -3.8581 -1.3574 C.3 1 <0> -0.1537 2 C2 1.7324 -3.2030 -0.2722 C.3 1 <0> -0.1264 3 C3 1.6932 -1.6902 -0.4972 C.3 1 <0> -0.1211 4 C4 0.8365 -1.0352 0.5880 C.3 1 <0> -0.1161 5 C5 0.7973 0.4777 0.3630 C.3 1 <0> -0.0908 6 C6 -0.0466 1.1229 1.4319 C.2 1 <0> -0.1632 7 C7 0.4512 2.0864 2.1668 C.2 1 <0> -0.1482 8 C8 -0.3927 2.7316 3.2357 C.3 1 <0> -0.0621 9 C9 0.3254 2.6529 4.5583 C.2 1 <0> -0.1630 10 C10 0.5483 3.7438 5.2485 C.2 1 <0> -0.1402 11 C11 1.2663 3.6652 6.5711 C.3 1 <0> -0.0755 12 C12 2.4607 4.5839 6.5496 C.2 1 <0> -0.1667 13 C13 2.6265 5.4651 7.5046 C.2 1 <0> -0.1447 14 C14 1.7222 5.4489 8.7101 C.3 1 <0> -0.1038 15 C15 2.5696 5.3897 9.9826 C.3 1 <0> -0.1130 16 C16 1.6515 5.3733 11.2064 C.3 1 <0> -0.0990 17 C17 2.4989 5.3141 12.4789 C.3 1 <0> -0.1581 18 C18 1.5946 5.2979 13.6843 C.2 1 <0> 0.4570 19 O1 0.3954 5.3305 13.5404 O.co2 1 <0> -0.6425 20 H1 2.6171 -4.9359 -1.1971 H 1 <0> 0.0529 21 H2 2.1589 -3.6474 -2.3365 H 1 <0> 0.0527 22 H3 3.6019 -3.4576 -1.3118 H 1 <0> 0.0533 23 H4 2.1627 -3.4137 0.7069 H 1 <0> 0.0612 24 H5 0.7197 -3.6035 -0.3177 H 1 <0> 0.0604 25 H6 1.2629 -1.4795 -1.4763 H 1 <0> 0.0605 26 H7 2.7060 -1.2897 -0.4516 H 1 <0> 0.0609 27 H8 1.2668 -1.2458 1.5671 H 1 <0> 0.0629 28 H9 -0.1763 -1.4356 0.5425 H 1 <0> 0.0618 29 H10 1.8100 0.8782 0.4085 H 1 <0> 0.0644 30 H11 0.3670 0.6883 -0.6161 H 1 <0> 0.0686 31 H12 -1.0618 0.7910 1.5921 H 1 <0> 0.1073 32 H13 1.4663 2.4183 2.0065 H 1 <0> 0.1075 33 H14 -0.5679 3.7763 2.9790 H 1 <0> 0.0738 34 H15 -1.3472 2.2104 3.3090 H 1 <0> 0.0729 35 H16 0.6563 1.6972 4.9371 H 1 <0> 0.1082 36 H17 0.2173 4.6995 4.8697 H 1 <0> 0.1076 37 H18 0.5898 3.9675 7.3704 H 1 <0> 0.0898 38 H19 1.5985 2.6415 6.7439 H 1 <0> 0.0714 39 H20 3.1800 4.5159 5.7468 H 1 <0> 0.1051 40 H21 3.4113 6.2031 7.4282 H 1 <0> 0.1073 41 H22 1.1142 6.3535 8.7202 H 1 <0> 0.0695 42 H23 1.0725 4.5749 8.6652 H 1 <0> 0.0751 43 H24 3.1777 4.4851 9.9724 H 1 <0> 0.0571 44 H25 3.2193 6.2637 10.0275 H 1 <0> 0.0570 45 H26 1.0434 6.2779 11.2166 H 1 <0> 0.0594 46 H27 1.0018 4.4993 11.1615 H 1 <0> 0.0591 47 H28 3.1069 4.4095 12.4687 H 1 <0> 0.0615 48 H29 3.1486 6.1881 12.5238 H 1 <0> 0.0616 49 O2 2.1213 5.2474 14.9179 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 2 32 12 39 1 33 13 14 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC03814431 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1438 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0655 3 C3 0.8905 -0.5198 -1.1356 C.3 1 <0> -0.1123 4 C4 2.3256 -0.2723 -0.5956 C.3 1 <0> -0.1235 5 C5 2.2105 -0.2331 0.9488 C.3 1 <0> -0.1149 6 C6 0.7487 -0.5440 1.2519 C.3 1 <0> -0.0829 7 H1 0.6094 -1.6225 1.3267 H 1 <0> 0.0681 8 C7 0.1468 0.1343 2.4657 C.3 1 <0> -0.0747 9 H2 0.1896 1.2164 2.3415 H 1 <0> 0.0813 10 C8 0.9002 -0.2698 3.7339 C.3 1 <0> -0.1125 11 C9 0.2443 0.3910 4.9482 C.3 1 <0> -0.1155 12 C10 -1.2122 -0.0643 5.0550 C.3 1 <0> -0.0699 13 H3 -1.2462 -1.1474 5.1730 H 1 <0> 0.0694 14 C11 -1.8675 0.6010 6.2668 C.3 1 <0> -0.1093 15 C12 -3.3237 0.1439 6.3745 C.3 1 <0> 0.1050 16 H4 -3.3568 -0.9393 6.4918 H 1 <0> 0.0518 17 C13 -4.0780 0.5428 5.1045 C.3 1 <0> -0.1535 18 C14 -3.4234 -0.1231 3.8926 C.3 1 <0> -0.1086 19 C15 -1.9672 0.3339 3.7849 C.3 1 <0> -0.0469 20 C16 -1.3185 -0.3192 2.5621 C.3 1 <0> -0.0662 21 H5 -1.3444 -1.3999 2.7023 H 1 <0> 0.0622 22 C17 -2.0931 0.0168 1.2927 C.3 1 <0> -0.1179 23 C18 -1.4125 -0.5514 0.0555 C.3 1 <0> -0.1027 24 C19 -1.9188 1.8540 3.6177 C.3 1 <0> -0.1524 25 O1 -3.9354 0.7647 7.5069 O.3 1 <0> -0.5698 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0550 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0512 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0644 29 H9 0.7205 -1.5829 -1.3060 H 1 <0> 0.0647 30 H10 0.7182 0.0505 -2.0483 H 1 <0> 0.0639 31 H11 2.9855 -1.0843 -0.9012 H 1 <0> 0.0606 32 H12 2.7060 0.6794 -0.9667 H 1 <0> 0.0618 33 H13 2.8576 -0.9882 1.3950 H 1 <0> 0.0609 34 H14 2.4713 0.7572 1.3220 H 1 <0> 0.0632 35 H15 0.8661 -1.3533 3.8471 H 1 <0> 0.0595 36 H16 1.9378 0.0555 3.6593 H 1 <0> 0.0629 37 H17 0.7817 0.1040 5.8520 H 1 <0> 0.0613 38 H18 0.2786 1.4745 4.8345 H 1 <0> 0.0659 39 H19 -1.3299 0.3177 7.1717 H 1 <0> 0.0672 40 H20 -1.8345 1.6840 6.1487 H 1 <0> 0.0731 41 H21 -5.1157 0.2181 5.1811 H 1 <0> 0.0616 42 H22 -4.0438 1.6258 4.9866 H 1 <0> 0.0739 43 H23 -3.4574 -1.2062 4.0107 H 1 <0> 0.0615 44 H24 -3.9610 0.1605 2.9878 H 1 <0> 0.0690 45 H25 -3.1000 -0.3934 1.3702 H 1 <0> 0.0617 46 H26 -2.1575 1.1001 1.1906 H 1 <0> 0.0671 47 H27 -1.9589 -0.2551 -0.8399 H 1 <0> 0.0616 48 H28 -1.3869 -1.6383 0.1328 H 1 <0> 0.0601 49 H29 -0.8810 2.1781 3.5401 H 1 <0> 0.0607 50 H30 -2.4566 2.1373 2.7130 H 1 <0> 0.0556 51 H31 -2.3843 2.3294 4.4810 H 1 <0> 0.0588 52 H32 -4.8618 0.5199 7.6370 H 1 <0> 0.3773 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 6 1 6 2 23 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 8 10 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 16 1 35 15 17 1 36 15 25 1 37 17 18 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 24 1 45 20 21 1 46 20 22 1 47 22 23 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 25 52 1 @MOLECULE ZINC02379217 21 21 0 0 0 SMALL USER_CHARGES 4-(2-hydroxyethyl)benzene-1,2-diol @ATOM 1 C1 -1.2194 1.7509 0.0173 C.ar 1 <0> -0.1062 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1273 3 C3 1.1775 1.7847 0.0004 C.ar 1 <0> 0.0787 4 C4 1.1551 3.1765 0.0076 C.ar 1 <0> 0.0829 5 C5 -0.0572 3.8465 0.0223 C.ar 1 <0> -0.1253 6 C6 -1.2416 3.1328 0.0298 C.ar 1 <0> -0.0759 7 C7 -2.5596 3.8634 0.0453 C.3 1 <0> -0.0819 8 C8 -3.0188 4.1174 -1.3919 C.3 1 <0> 0.0810 9 O1 -4.2686 4.8102 -1.3772 O.3 1 <0> -0.5750 10 O2 2.3208 3.8768 0.0007 O.3 1 <0> -0.4873 11 O3 2.3652 1.1224 -0.0145 O.3 1 <0> -0.4880 12 H1 -2.1466 1.1971 0.0187 H 1 <0> 0.1321 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1357 14 H3 -0.0774 4.9263 0.0276 H 1 <0> 0.1345 15 H4 -3.3042 3.2587 0.5631 H 1 <0> 0.0840 16 H5 -2.4412 4.8155 0.5625 H 1 <0> 0.0828 17 H6 -2.2743 4.7221 -1.9097 H 1 <0> 0.0472 18 H7 -3.1373 3.1653 -1.9092 H 1 <0> 0.0483 19 H8 -4.6206 5.0050 -2.2566 H 1 <0> 0.3833 20 H9 2.6500 4.0839 -0.8847 H 1 <0> 0.3883 21 H10 2.7002 0.9355 -0.9021 H 1 <0> 0.3881 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE ZINC02384787 39 39 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-carboxy-2-(4-hydroxyphenyl)-ethyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 3.6499 1.4901 -3.0576 C.ar 1 <0> -0.0982 2 C2 3.3447 1.7234 -4.3846 C.ar 1 <0> -0.1399 3 C3 2.5652 2.8166 -4.7340 C.ar 1 <0> 0.0890 4 C4 2.0897 3.6698 -3.7489 C.ar 1 <0> -0.1437 5 C5 2.3934 3.4292 -2.4229 C.ar 1 <0> -0.1033 6 C6 3.1701 2.3388 -2.0772 C.ar 1 <0> -0.0739 7 C7 3.4995 2.0784 -0.6299 C.3 1 <0> -0.0748 8 C8 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1092 9 H1 2.3225 0.2743 -0.6081 H 1 <0> 0.0914 10 C9 2.8135 0.8223 1.3951 C.2 1 <0> 0.4600 11 O1 2.0979 1.1308 2.3185 O.co2 1 <0> -0.6310 12 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.6974 13 C10 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5141 14 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5343 15 C11 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1498 16 C12 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1104 17 C13 -3.8141 1.6813 0.0293 C.3 1 <0> -0.0155 18 H2 -3.8474 2.3776 -0.8086 H 1 <0> 0.1379 19 C14 -4.9441 0.6919 -0.0946 C.2 1 <0> 0.4576 20 O3 -5.5561 0.3476 0.8887 O.co2 1 <0> -0.6199 21 O4 2.2682 3.0514 -6.0392 O.3 1 <0> -0.5008 22 H3 4.2603 0.6418 -2.7855 H 1 <0> 0.1301 23 H4 3.7157 1.0575 -5.1497 H 1 <0> 0.1261 24 H5 1.4824 4.5213 -4.0183 H 1 <0> 0.1240 25 H6 2.0236 4.0932 -1.6556 H 1 <0> 0.1215 26 H7 3.5375 3.0246 -0.0900 H 1 <0> 0.0725 27 H8 4.4673 1.5818 -0.5611 H 1 <0> 0.0995 28 H9 1.1304 2.8682 0.0067 H 1 <0> 0.3890 29 H10 -1.3916 2.5653 0.9126 H 1 <0> 0.0815 30 H11 -1.4000 2.5749 -0.8673 H 1 <0> 0.0989 31 H12 -2.4169 0.3134 -0.8748 H 1 <0> 0.1180 32 H13 -2.4084 0.3037 0.9051 H 1 <0> 0.0921 33 H14 -3.9219 1.8004 2.0817 H 1 <0> 0.4362 34 H15 -3.2410 3.1384 1.3660 H 1 <0> 0.4189 35 H16 2.9103 3.6137 -6.4937 H 1 <0> 0.3850 36 O5 3.9570 0.1581 1.6250 O.co2 1 <0> -0.7612 37 O6 -5.2707 0.1932 -1.2972 O.co2 1 <0> -0.7048 38 N2 -3.9728 2.4343 1.2859 N.4 1 <0> -0.6264 39 H17 -4.8877 2.9003 1.2868 H 1 <0> 0.4327 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 36 1 21 12 13 am 22 12 28 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 32 1 31 17 18 1 32 17 19 1 33 17 38 1 34 19 20 2 35 19 37 1 36 21 35 1 37 33 38 1 38 34 38 1 39 38 39 1 @MOLECULE ZINC12360703 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3477 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5982 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5025 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1035 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3047 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5402 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4629 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2844 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4724 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3046 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1209 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0380 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0803 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0474 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0927 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0874 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1038 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3327 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1423 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7600 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2795 22 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.1148 23 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1259 24 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0899 25 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.2102 26 O6 2.2646 -11.2267 3.6088 O.2 1 <0> -1.1918 27 O7 4.3058 -9.9493 4.4731 O.3 1 <0> -1.2029 28 O8 2.0481 -9.7001 5.6503 O.3 1 <0> -1.2030 29 O9 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5305 30 O10 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5307 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8235 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2001 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2326 34 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0758 35 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0570 36 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3714 37 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3761 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4052 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4183 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC04095871 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0188 1.5386 0.0105 C.3 1 <0> -0.1526 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0100 3 C3 0.7776 -0.3764 -1.2476 C.3 1 <0> -0.0858 4 C4 2.2493 0.0298 -1.1754 C.3 1 <0> -0.1736 5 C5 2.8559 -0.6205 0.0486 C.2 1 <0> 0.3874 6 O1 3.9821 -1.0792 0.0195 O.2 1 <0> -0.4661 7 C6 2.0414 -0.6862 1.2621 C.2 1 <0> -0.2481 8 C7 0.7414 -0.3764 1.2443 C.2 1 <0> -0.0107 9 C8 0.0211 -0.3915 2.5768 C.3 1 <0> -0.0968 10 C9 -1.2866 -1.1423 2.4040 C.3 1 <0> -0.1142 11 C10 -2.1501 -0.5468 1.3023 C.3 1 <0> -0.0613 12 H1 -2.4959 0.4354 1.6282 H 1 <0> 0.0775 13 C11 -1.4442 -0.4011 -0.0342 C.3 1 <0> -0.0585 14 H2 -1.9263 0.4968 -0.4756 H 1 <0> 0.0704 15 C12 -1.8512 -1.5218 -0.9737 C.3 1 <0> 0.1195 16 H3 -1.7240 -2.4848 -0.4732 H 1 <0> 0.0585 17 C13 -3.3400 -1.3599 -1.3683 C.3 1 <0> -0.1386 18 C14 -4.1538 -1.0870 -0.1296 C.3 1 <0> -0.0393 19 C15 -3.3459 -1.4772 1.1250 C.3 1 <0> -0.0922 20 H4 -2.9915 -2.5144 1.0485 H 1 <0> 0.0987 21 C16 -4.3945 -1.3718 2.2427 C.3 1 <0> -0.1179 22 C17 -5.7244 -1.7994 1.5726 C.3 1 <0> -0.1087 23 C18 -5.4363 -1.9115 0.0526 C.3 1 <0> -0.1316 24 H5 -6.2507 -1.4771 -0.5186 H 1 <0> 0.0999 25 C19 -5.2340 -3.3564 -0.3106 C.2 1 <0> 0.3592 26 O2 -4.1500 -3.8690 -0.1674 O.2 1 <0> -0.4196 27 C20 -6.3841 -4.1651 -0.8533 C.3 1 <0> 0.0234 28 O3 -5.9447 -5.4983 -1.1205 O.3 1 <0> -0.5551 29 C21 -4.5496 0.3976 -0.0858 C.3 1 <0> -0.1452 30 O4 -1.1199 -1.5313 -2.1989 O.3 1 <0> -0.5599 31 H6 1.0037 1.9159 0.0028 H 1 <0> 0.0594 32 H7 -0.5460 1.8997 -0.8726 H 1 <0> 0.0647 33 H8 -0.5290 1.8902 0.9073 H 1 <0> 0.0570 34 H9 0.7567 -1.4621 -1.3616 H 1 <0> 0.0788 35 H10 0.3303 0.1114 -2.1096 H 1 <0> 0.0887 36 H11 2.7631 -0.3404 -2.0727 H 1 <0> 0.0911 37 H12 2.3600 1.1082 -1.1308 H 1 <0> 0.0979 38 H13 2.4987 -0.9905 2.1978 H 1 <0> 0.1309 39 H14 0.6394 -0.9008 3.3207 H 1 <0> 0.0792 40 H15 -0.1682 0.6275 2.9102 H 1 <0> 0.0849 41 H16 -1.0698 -2.1832 2.1498 H 1 <0> 0.0649 42 H17 -1.8446 -1.1184 3.3384 H 1 <0> 0.0713 43 H18 -3.4187 -0.5055 -2.0551 H 1 <0> 0.0717 44 H19 -3.6575 -2.2509 -1.9006 H 1 <0> 0.0653 45 H20 -4.1446 -2.0637 3.0540 H 1 <0> 0.0659 46 H21 -4.4617 -0.3582 2.6310 H 1 <0> 0.0722 47 H22 -6.0397 -2.7694 1.9579 H 1 <0> 0.0656 48 H23 -6.4984 -1.0559 1.7508 H 1 <0> 0.0792 49 H24 -7.1900 -4.1882 -0.1198 H 1 <0> 0.0801 50 H25 -6.7451 -3.7098 -1.7755 H 1 <0> 0.0800 51 H26 -6.6348 -6.0767 -1.4731 H 1 <0> 0.3858 52 H27 -5.1309 0.6450 -0.9741 H 1 <0> 0.0571 53 H28 -5.1484 0.5879 0.8049 H 1 <0> 0.0618 54 H29 -3.6502 1.0127 -0.0573 H 1 <0> 0.0633 55 H30 -1.3735 -2.2427 -2.8029 H 1 <0> 0.3743 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @MOLECULE ZINC04096020 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2065 1.5160 0.1130 C.3 1 <0> -0.1550 2 C2 0.0031 0.0036 0.0021 C.3 1 <0> -0.0845 3 H1 -1.0631 -0.2220 0.0215 H 1 <0> 0.0755 4 C3 0.6929 -0.6912 1.1778 C.3 1 <0> -0.1177 5 C4 0.0071 -0.2853 2.4839 C.3 1 <0> -0.1214 6 C5 0.6968 -0.9801 3.6596 C.3 1 <0> -0.1151 7 C6 0.0110 -0.5741 4.9656 C.3 1 <0> -0.0981 8 C7 -1.4261 -1.0992 4.9716 C.3 1 <0> -0.1493 9 C8 0.7762 -1.1686 6.1497 C.3 1 <0> -0.1491 10 C9 0.6066 -0.4972 -1.3116 C.3 1 <0> -0.0722 11 H2 1.6566 -0.2118 -1.3773 H 1 <0> 0.0685 12 C10 0.4609 -2.0358 -1.4171 C.3 1 <0> -0.1208 13 C11 -0.3307 -2.3121 -2.7245 C.3 1 <0> -0.1161 14 C12 -0.0551 -1.0597 -3.5638 C.3 1 <0> -0.0827 15 H3 0.9536 -1.0927 -3.9755 H 1 <0> 0.0700 16 C13 -0.1691 0.0656 -2.4979 C.3 1 <0> -0.0546 17 C14 0.3708 1.3387 -3.1189 C.3 1 <0> -0.1068 18 C15 -0.5568 1.7071 -4.2891 C.3 1 <0> -0.1198 19 C16 -0.6434 0.5749 -5.3068 C.3 1 <0> -0.0725 20 H4 0.3380 0.4300 -5.7585 H 1 <0> 0.0673 21 C17 -1.0623 -0.7611 -4.6580 C.3 1 <0> -0.0753 22 H5 -2.0561 -0.6536 -4.2234 H 1 <0> 0.0835 23 C18 -1.0570 -1.8726 -5.7077 C.3 1 <0> -0.1162 24 C19 -2.0411 -1.5245 -6.8269 C.3 1 <0> -0.1167 25 C20 -1.6176 -0.2059 -7.4822 C.3 1 <0> -0.0706 26 H6 -2.3032 0.0369 -8.2940 H 1 <0> 0.0743 27 C21 -1.6457 0.9307 -6.4043 C.3 1 <0> -0.0518 28 C22 -1.2680 2.2664 -7.0426 C.3 1 <0> -0.1055 29 C23 0.1583 2.1857 -7.5964 C.3 1 <0> -0.1700 30 C24 0.2410 1.0009 -8.5334 C.2 1 <0> 0.3603 31 O1 0.6804 1.1245 -9.6514 O.2 1 <0> -0.4610 32 C25 -0.1964 -0.3613 -8.0366 C.3 1 <0> -0.1698 33 C26 -3.0425 1.0550 -5.7923 C.3 1 <0> -0.1470 34 C27 -1.6359 0.2625 -2.1099 C.3 1 <0> -0.1518 35 H7 1.2731 1.7372 0.1530 H 1 <0> 0.0511 36 H8 -0.2339 2.0064 -0.7551 H 1 <0> 0.0627 37 H9 -0.2747 1.8818 1.0200 H 1 <0> 0.0527 38 H10 0.6245 -1.7718 1.0522 H 1 <0> 0.0630 39 H11 1.7414 -0.3949 1.2107 H 1 <0> 0.0580 40 H12 0.0755 0.7953 2.6095 H 1 <0> 0.0617 41 H13 -1.0414 -0.5816 2.4510 H 1 <0> 0.0618 42 H14 0.6284 -2.0607 3.5339 H 1 <0> 0.0599 43 H15 1.7453 -0.6838 3.6924 H 1 <0> 0.0595 44 H16 0.0011 0.5127 5.0482 H 1 <0> 0.0675 45 H17 -1.9147 -0.8100 5.9020 H 1 <0> 0.0519 46 H18 -1.9712 -0.6757 4.1281 H 1 <0> 0.0562 47 H19 -1.4161 -2.1861 4.8890 H 1 <0> 0.0531 48 H20 1.8000 -0.7945 6.1454 H 1 <0> 0.0532 49 H21 0.2876 -0.8794 7.0801 H 1 <0> 0.0534 50 H22 0.7861 -2.2554 6.0671 H 1 <0> 0.0535 51 H23 1.4448 -2.5021 -1.4698 H 1 <0> 0.0597 52 H24 -0.0898 -2.4193 -0.5582 H 1 <0> 0.0658 53 H25 0.0495 -3.2029 -3.2247 H 1 <0> 0.0609 54 H26 -1.3962 -2.4104 -2.5168 H 1 <0> 0.0658 55 H27 0.3718 2.1401 -2.3801 H 1 <0> 0.0673 56 H28 1.3831 1.1713 -3.4869 H 1 <0> 0.0598 57 H29 -1.5541 1.9156 -3.9018 H 1 <0> 0.0702 58 H30 -0.1725 2.6005 -4.7814 H 1 <0> 0.0619 59 H31 -0.0548 -1.9742 -6.1240 H 1 <0> 0.0627 60 H32 -1.3538 -2.8127 -5.2427 H 1 <0> 0.0641 61 H33 -2.0390 -2.3188 -7.5733 H 1 <0> 0.0634 62 H34 -3.0429 -1.4185 -6.4106 H 1 <0> 0.0698 63 H35 -1.9605 2.4895 -7.8543 H 1 <0> 0.0668 64 H36 -1.3221 3.0554 -6.2925 H 1 <0> 0.0791 65 H37 0.3932 3.1007 -8.1401 H 1 <0> 0.0869 66 H38 0.8636 2.0545 -6.7758 H 1 <0> 0.1003 67 H39 0.4677 -0.7134 -7.2472 H 1 <0> 0.1059 68 H40 -0.2010 -1.0759 -8.8597 H 1 <0> 0.0879 69 H41 -3.0385 1.8379 -5.0339 H 1 <0> 0.0605 70 H42 -3.7598 1.3088 -6.5728 H 1 <0> 0.0539 71 H43 -3.3242 0.1069 -5.3343 H 1 <0> 0.0641 72 H44 -1.7095 1.0407 -1.3502 H 1 <0> 0.0592 73 H45 -2.2078 0.5582 -2.9895 H 1 <0> 0.0624 74 H46 -2.0355 -0.6710 -1.7137 H 1 <0> 0.0544 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 1 55 24 61 1 56 24 62 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 33 1 62 28 29 1 63 28 63 1 64 28 64 1 65 29 30 1 66 29 65 1 67 29 66 1 68 30 31 2 69 30 32 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC02516116 40 39 0 0 0 SMALL USER_CHARGES 2-amino-6-(4-amino-4-carboxy-butanoyl)amino-hexanoic acid @ATOM 1 C1 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1291 2 C2 0.6821 5.6765 -2.7953 C.3 1 <0> -0.1324 3 C3 0.6174 7.2049 -2.7664 C.3 1 <0> 0.1161 4 N1 0.3837 7.7094 -4.1218 N.am 1 <0> -0.7329 5 C4 0.2897 9.0361 -4.3401 C.2 1 <0> 0.5119 6 O1 0.3986 9.8122 -3.4145 O.2 1 <0> -0.5246 7 C5 0.0493 9.5551 -5.7343 C.3 1 <0> -0.1545 8 C6 -0.0154 11.0835 -5.7055 C.3 1 <0> -0.1152 9 C7 -0.2594 11.6104 -7.1210 C.3 1 <0> -0.0168 10 H1 -1.1552 11.1452 -7.5325 H 1 <0> 0.1406 11 C8 -0.4455 13.1052 -7.0754 C.2 1 <0> 0.4567 12 O2 0.4715 13.8372 -7.3639 O.co2 1 <0> -0.6150 13 C9 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1291 14 C10 1.2350 3.0943 0.0069 C.3 1 <0> -0.0171 15 H2 0.4688 3.4843 0.6769 H 1 <0> 0.1392 16 C11 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4550 17 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6162 18 H3 0.1116 5.4665 -0.7286 H 1 <0> 0.0823 19 H4 1.8686 5.5461 -1.0019 H 1 <0> 0.0586 20 H5 1.4968 5.3596 -3.4464 H 1 <0> 0.0741 21 H6 -0.2603 5.2800 -3.1731 H 1 <0> 0.0800 22 H7 -0.1972 7.5218 -2.1152 H 1 <0> 0.0720 23 H8 1.5599 7.6014 -2.3886 H 1 <0> 0.0683 24 H9 0.2967 7.0887 -4.8621 H 1 <0> 0.4024 25 H10 0.8640 9.2381 -6.3855 H 1 <0> 0.0851 26 H11 -0.8931 9.1586 -6.1122 H 1 <0> 0.1093 27 H12 -0.8300 11.4004 -5.0543 H 1 <0> 0.1204 28 H13 0.9270 11.4799 -5.3277 H 1 <0> 0.0919 29 H14 0.7310 11.5666 -8.9253 H 1 <0> 0.4351 30 H15 1.7382 11.7064 -7.6093 H 1 <0> 0.4356 31 H16 1.8055 3.3043 -2.0598 H 1 <0> 0.0839 32 H17 0.0485 3.2247 -1.7864 H 1 <0> 0.1130 33 H18 2.7179 3.2500 1.4264 H 1 <0> 0.4345 34 H19 3.2870 3.1816 -0.1348 H 1 <0> 0.4341 35 O4 -1.6299 13.6234 -6.7144 O.co2 1 <0> -0.6987 36 N2 0.8950 11.2610 -7.9675 N.4 1 <0> -0.6274 37 H20 1.0243 10.2425 -7.9582 H 1 <0> 0.4172 38 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7010 39 N3 2.5562 3.5557 0.4682 N.4 1 <0> -0.6271 40 H21 2.5863 4.5814 0.4342 H 1 <0> 0.4198 @BOND 1 1 2 1 2 1 13 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 am 12 4 24 1 13 5 6 2 14 5 7 1 15 7 8 1 16 7 25 1 17 7 26 1 18 8 9 1 19 8 27 1 20 8 28 1 21 9 10 1 22 9 11 1 23 9 36 1 24 11 12 2 25 11 35 1 26 13 14 1 27 13 31 1 28 13 32 1 29 14 15 1 30 14 16 1 31 14 39 1 32 16 17 2 33 16 38 1 34 29 36 1 35 30 36 1 36 33 39 1 37 34 39 1 38 36 37 1 39 39 40 1 @MOLECULE ZINC62233929 65 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1213 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1212 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1207 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> -0.1206 7 C7 2.2636 -4.5842 3.7038 C.3 1 <0> -0.1206 8 C8 2.2843 -6.1141 3.6954 C.3 1 <0> -0.1206 9 C9 3.0243 -6.6209 4.9349 C.3 1 <0> -0.1206 10 C10 3.0450 -8.1508 4.9265 C.3 1 <0> -0.1206 11 C11 3.7850 -8.6576 6.1660 C.3 1 <0> -0.1206 12 C12 3.8058 -10.1874 6.1576 C.3 1 <0> -0.1206 13 C13 4.5458 -10.6943 7.3971 C.3 1 <0> -0.1206 14 C14 4.5665 -12.2241 7.3887 C.3 1 <0> -0.1206 15 C15 5.3065 -12.7309 8.6282 C.3 1 <0> -0.1206 16 C16 5.3273 -14.2608 8.6198 C.3 1 <0> -0.1206 17 C17 6.0673 -14.7676 9.8593 C.3 1 <0> -0.1207 18 C18 6.0880 -16.2974 9.8509 C.3 1 <0> -0.1212 19 C19 6.8280 -16.8043 11.0905 C.3 1 <0> -0.1213 20 C20 6.8487 -18.3341 11.0820 C.3 1 <0> -0.1261 21 C21 7.5887 -18.8410 12.3216 C.3 1 <0> -0.1543 22 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 23 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0535 24 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 25 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 26 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 27 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0605 28 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0605 29 H8 -0.2598 -2.4180 1.2409 H 1 <0> 0.0605 30 H9 1.2730 -2.3923 0.3363 H 1 <0> 0.0605 31 H10 2.5254 -2.1703 2.4649 H 1 <0> 0.0604 32 H11 0.9926 -2.1961 3.3695 H 1 <0> 0.0604 33 H12 0.5010 -4.4547 2.4720 H 1 <0> 0.0603 34 H13 2.0337 -4.4289 1.5675 H 1 <0> 0.0604 35 H14 3.2861 -4.2070 3.6960 H 1 <0> 0.0603 36 H15 1.7534 -4.2327 4.6006 H 1 <0> 0.0603 37 H16 1.2617 -6.4914 3.7031 H 1 <0> 0.0603 38 H17 2.7945 -6.4656 2.7986 H 1 <0> 0.0603 39 H18 4.0469 -6.2436 4.9271 H 1 <0> 0.0603 40 H19 2.5141 -6.2694 5.8317 H 1 <0> 0.0603 41 H20 2.0224 -8.5280 4.9342 H 1 <0> 0.0603 42 H21 3.5552 -8.5023 4.0297 H 1 <0> 0.0603 43 H22 4.8076 -8.2803 6.1583 H 1 <0> 0.0603 44 H23 3.2748 -8.3061 7.0628 H 1 <0> 0.0603 45 H24 2.7832 -10.5647 6.1653 H 1 <0> 0.0603 46 H25 4.3160 -10.5389 5.2608 H 1 <0> 0.0603 47 H26 5.5684 -10.3170 7.3894 H 1 <0> 0.0603 48 H27 4.0356 -10.3427 8.2939 H 1 <0> 0.0603 49 H28 3.5439 -12.6014 7.3964 H 1 <0> 0.0603 50 H29 5.0767 -12.5756 6.4919 H 1 <0> 0.0603 51 H30 6.3291 -12.3537 8.6205 H 1 <0> 0.0603 52 H31 4.7963 -12.3794 9.5250 H 1 <0> 0.0603 53 H32 4.3047 -14.6381 8.6275 H 1 <0> 0.0604 54 H33 5.8375 -14.6123 7.7230 H 1 <0> 0.0604 55 H34 7.0898 -14.3903 9.8516 H 1 <0> 0.0604 56 H35 5.5571 -14.4161 10.7561 H 1 <0> 0.0604 57 H36 5.0654 -16.6747 9.8587 H 1 <0> 0.0605 58 H37 6.5982 -16.6490 8.9541 H 1 <0> 0.0605 59 H38 7.8506 -16.4270 11.0827 H 1 <0> 0.0605 60 H39 6.3178 -16.4528 11.9872 H 1 <0> 0.0605 61 H40 5.8262 -18.7114 11.0898 H 1 <0> 0.0602 62 H41 7.3589 -18.6856 10.1852 H 1 <0> 0.0602 63 H42 7.0785 -18.4894 13.2184 H 1 <0> 0.0533 64 H43 7.6035 -19.9308 12.3156 H 1 <0> 0.0535 65 H44 8.6113 -18.4637 12.3138 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 12 1 33 11 43 1 34 11 44 1 35 12 13 1 36 12 45 1 37 12 46 1 38 13 14 1 39 13 47 1 40 13 48 1 41 14 15 1 42 14 49 1 43 14 50 1 44 15 16 1 45 15 51 1 46 15 52 1 47 16 17 1 48 16 53 1 49 16 54 1 50 17 18 1 51 17 55 1 52 17 56 1 53 18 19 1 54 18 57 1 55 18 58 1 56 19 20 1 57 19 59 1 58 19 60 1 59 20 21 1 60 20 61 1 61 20 62 1 62 21 63 1 63 21 64 1 64 21 65 1 @MOLECULE ZINC01700020 39 38 0 0 0 SMALL USER_CHARGES tridecanedioic acid @ATOM 1 C1 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 2 C2 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1186 3 C3 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 4 C4 2.7554 5.0768 0.0030 C.3 1 <0> -0.1195 5 C5 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 6 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1579 7 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4575 8 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6421 9 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1186 10 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1194 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1195 12 C11 8.7780 11.4783 -0.0201 C.3 1 <0> -0.0989 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1578 14 C13 10.2765 13.4540 -0.0238 C.2 1 <0> 0.4575 15 O2 11.1637 12.6339 -0.0367 O.co2 1 <0> -0.6421 16 H1 6.2449 7.1254 0.8707 H 1 <0> 0.0595 17 H2 6.2279 7.1350 -0.9091 H 1 <0> 0.0595 18 H3 3.7681 7.4471 -0.8840 H 1 <0> 0.0579 19 H4 3.7851 7.4376 0.8959 H 1 <0> 0.0579 20 H5 4.7244 5.1428 0.8746 H 1 <0> 0.0593 21 H6 4.7074 5.1524 -0.9053 H 1 <0> 0.0593 22 H7 2.2476 5.4646 -0.8801 H 1 <0> 0.0549 23 H8 2.2646 5.4550 0.8998 H 1 <0> 0.0549 24 H9 3.2039 3.1603 0.8785 H 1 <0> 0.0582 25 H10 3.1869 3.1698 -0.9014 H 1 <0> 0.0582 26 H11 0.7271 3.4820 -0.8762 H 1 <0> 0.0610 27 H12 0.7441 3.4725 0.9036 H 1 <0> 0.0610 28 H13 5.2886 9.4297 -0.8878 H 1 <0> 0.0579 29 H14 5.3056 9.4201 0.8920 H 1 <0> 0.0579 30 H15 7.7653 9.1080 0.8669 H 1 <0> 0.0593 31 H16 7.7483 9.1175 -0.9130 H 1 <0> 0.0593 32 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0549 33 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0549 34 H19 9.2858 11.0905 0.8630 H 1 <0> 0.0582 35 H20 9.2688 11.1001 -0.9169 H 1 <0> 0.0581 36 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0610 37 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0610 38 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7829 39 O4 10.5728 14.7632 -0.0196 O.co2 1 <0> -0.7829 @BOND 1 1 2 1 2 1 9 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 8 2 21 7 38 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 1 26 10 30 1 27 10 31 1 28 11 12 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 34 1 33 12 35 1 34 13 14 1 35 13 36 1 36 13 37 1 37 14 15 2 38 14 39 1 @MOLECULE ZINC03871612 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3414 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6011 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5011 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0956 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2977 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5528 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4468 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3126 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4800 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3026 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1192 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0360 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0849 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0474 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0874 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0842 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1030 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3330 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1496 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7658 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.2918 22 O3 3.7917 -8.3409 -1.1864 O.2 1 <0> -1.1036 23 O4 1.6555 -9.6751 -1.3365 O.3 1 <0> -1.1190 24 O5 2.5438 -8.4754 -3.4363 O.3 1 <0> -1.0982 25 P2 3.4893 -9.3099 -4.4370 P.3 1 <0> 2.3459 26 O6 4.9164 -9.3898 -3.8504 O.2 1 <0> -1.1158 27 O7 2.9232 -10.7369 -4.6104 O.3 1 <0> -1.1408 28 O8 3.5378 -8.5742 -5.8682 O.3 1 <0> -1.1053 29 P3 4.4932 -8.6988 -7.1581 P.3 1 <0> 2.2215 30 O9 5.9783 -8.8782 -6.6925 O.2 1 <0> -1.1972 31 O10 4.0599 -9.9394 -8.0110 O.3 1 <0> -1.2119 32 O11 4.3712 -7.4001 -8.0258 O.3 1 <0> -1.2132 33 O12 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5196 34 O13 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5303 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8242 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1969 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2298 38 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0713 39 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0678 40 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3659 41 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3738 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4034 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4189 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 33 40 1 43 34 41 1 44 35 42 1 45 35 43 1 @MOLECULE ZINC00097685 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.1035 2 C2 1.1684 2.0935 0.0021 C.ar 1 <0> -0.1327 3 C3 2.3774 1.4292 -0.0129 C.ar 1 <0> -0.0650 4 C4 2.4034 0.0337 -0.0206 C.ar 1 <0> -0.1243 5 C5 1.2043 -0.6806 -0.0130 C.ar 1 <0> -0.0857 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1283 7 C7 3.6955 -0.6847 -0.0372 C.2 1 <0> 0.5420 8 O1 4.7382 -0.0600 -0.0443 O.2 1 <0> -0.5574 9 N1 3.7172 -2.0323 -0.0446 N.am 1 <0> -0.6922 10 C8 4.9975 -2.7441 -0.0611 C.3 1 <0> 0.0493 11 C9 4.7460 -4.2300 -0.0666 C.2 1 <0> 0.4907 12 O2 3.6033 -4.6549 -0.0575 O.co2 1 <0> -0.6923 13 O3 5.6853 -5.0072 -0.0800 O.co2 1 <0> -0.6871 14 H1 -0.9605 1.9042 0.0260 H 1 <0> 0.1232 15 H2 1.1468 3.1732 0.0078 H 1 <0> 0.1258 16 H3 3.3017 1.9878 -0.0191 H 1 <0> 0.1342 17 H4 1.2176 -1.7605 -0.0193 H 1 <0> 0.1326 18 H5 -0.9265 -0.5556 0.0079 H 1 <0> 0.1274 19 H6 2.8851 -2.5308 -0.0391 H 1 <0> 0.4075 20 H7 5.5559 -2.4669 -0.9552 H 1 <0> 0.0679 21 H8 5.5735 -2.4764 0.8246 H 1 <0> 0.0679 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 19 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 2 21 11 13 1 @MOLECULE ZINC04095872 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5297 0.0105 C.3 1 <0> -0.1530 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0208 3 C3 -1.4603 -0.3940 0.1264 C.3 1 <0> -0.1124 4 C4 -1.6936 -1.6316 0.9828 C.3 1 <0> -0.1665 5 C5 -1.0096 -1.4310 2.3202 C.2 1 <0> 0.3900 6 O1 -1.5865 -1.6105 3.3722 O.2 1 <0> -0.4575 7 C6 0.3926 -1.0027 2.2632 C.2 1 <0> -0.2430 8 C7 0.8464 -0.3963 1.1741 C.2 1 <0> -0.0152 9 C8 2.3375 -0.1102 1.0761 C.3 1 <0> -0.0988 10 C9 2.8233 -0.9075 -0.1401 C.3 1 <0> -0.1111 11 C10 2.1129 -0.4304 -1.4042 C.3 1 <0> -0.0639 12 H1 2.4222 -1.1542 -2.1884 H 1 <0> 0.0759 13 C11 0.5958 -0.4878 -1.3079 C.3 1 <0> -0.0500 14 H2 0.3406 -1.5861 -1.3531 H 1 <0> 0.0756 15 C12 -0.1161 0.1207 -2.5063 C.3 1 <0> 0.1222 16 H3 -1.1518 0.3653 -2.2028 H 1 <0> 0.0516 17 C13 0.4969 1.3926 -3.0870 C.3 1 <0> -0.1451 18 C14 1.9948 1.2985 -3.1952 C.3 1 <0> -0.0354 19 C15 2.5822 0.9409 -1.8106 C.3 1 <0> -0.0876 20 H4 2.2869 1.6851 -1.0635 H 1 <0> 0.0942 21 C16 4.0909 1.0951 -2.0596 C.3 1 <0> -0.1188 22 C17 4.1727 2.3671 -2.9449 C.3 1 <0> -0.1065 23 C18 2.7598 2.5787 -3.5484 C.3 1 <0> -0.1319 24 H5 2.8288 2.6752 -4.6334 H 1 <0> 0.0969 25 C19 2.1201 3.8007 -2.9542 C.2 1 <0> 0.3576 26 O2 1.5108 3.7184 -1.9148 O.2 1 <0> -0.4176 27 C20 2.2385 5.1296 -3.6550 C.3 1 <0> 0.0234 28 O3 1.5521 6.1295 -2.8993 O.3 1 <0> -0.5549 29 C21 2.3741 0.2483 -4.2488 C.3 1 <0> -0.1478 30 O4 -0.2393 -0.8734 -3.5335 O.3 1 <0> -0.5694 31 H6 1.0039 1.9070 0.0034 H 1 <0> 0.0721 32 H7 -0.5453 1.8908 -0.8730 H 1 <0> 0.0669 33 H8 -0.5295 1.8812 0.9069 H 1 <0> 0.0547 34 H9 -2.0017 0.4485 0.5581 H 1 <0> 0.0741 35 H10 -1.8543 -0.5837 -0.8735 H 1 <0> 0.0827 36 H11 -2.7647 -1.7792 1.1384 H 1 <0> 0.0920 37 H12 -1.2782 -2.5116 0.4869 H 1 <0> 0.0987 38 H13 1.0506 -1.1783 3.1039 H 1 <0> 0.1363 39 H14 2.5214 0.9488 0.9348 H 1 <0> 0.0853 40 H15 2.8408 -0.4652 1.9750 H 1 <0> 0.0773 41 H16 3.8976 -0.7720 -0.2571 H 1 <0> 0.0745 42 H17 2.6077 -1.9652 0.0132 H 1 <0> 0.0666 43 H18 0.0824 1.5517 -4.0992 H 1 <0> 0.0583 44 H19 0.1898 2.2531 -2.4900 H 1 <0> 0.0924 45 H20 4.6115 1.2559 -1.1120 H 1 <0> 0.0667 46 H21 4.4996 0.2275 -2.5689 H 1 <0> 0.0727 47 H22 4.4464 3.2290 -2.3340 H 1 <0> 0.0658 48 H23 4.9037 2.2279 -3.7403 H 1 <0> 0.0772 49 H24 3.2905 5.4004 -3.7450 H 1 <0> 0.0797 50 H25 1.7957 5.0572 -4.6484 H 1 <0> 0.0789 51 H26 1.5868 7.0124 -3.2922 H 1 <0> 0.3853 52 H27 1.9496 0.5304 -5.2123 H 1 <0> 0.0515 53 H28 3.4595 0.1929 -4.3322 H 1 <0> 0.0558 54 H29 1.9826 -0.7241 -3.9499 H 1 <0> 0.0781 55 H30 -0.6844 -0.5600 -4.3327 H 1 <0> 0.3763 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @MOLECULE ZINC53122793 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1712 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0127 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6350 4 C3 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0279 5 H1 1.9696 1.6236 0.8338 H 1 <0> 0.0836 6 C4 1.3993 3.5565 0.1316 C.2 1 <0> 0.4957 7 O1 1.0708 4.0718 1.1866 O.co2 1 <0> -0.6932 8 O2 1.7138 4.2555 -0.8165 O.co2 1 <0> -0.6672 9 N2 2.0667 1.6824 -1.2639 N.3 1 <0> -0.8216 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0797 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0954 12 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1252 13 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1330 14 H6 -1.8484 -0.1871 0.8426 H 1 <0> 0.4349 15 H7 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4326 16 H8 2.1486 0.6802 -1.3464 H 1 <0> 0.3137 17 H9 1.5725 2.0710 -2.0532 H 1 <0> 0.3481 18 H10 -1.3624 -1.5214 0.0069 H 1 <0> 0.4309 @BOND 1 1 2 1 2 1 4 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 18 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 2 15 6 8 1 16 9 16 1 17 9 17 1 @MOLECULE ZINC03871613 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3455 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5995 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5013 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1045 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3088 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5351 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4633 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2810 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4742 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3109 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1269 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0351 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0860 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0510 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0913 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0860 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1143 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3364 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1345 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7640 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2917 22 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1048 23 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1192 24 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0981 25 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3458 26 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1161 27 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1407 28 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.1051 29 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2215 30 O9 3.2557 -8.1921 8.2957 O.2 1 <0> -1.1974 31 O10 4.9252 -9.9500 7.4784 O.3 1 <0> -1.2118 32 O11 5.4948 -7.4625 7.2959 O.3 1 <0> -1.2131 33 O12 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5241 34 O13 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5299 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8250 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1992 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2288 38 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0667 39 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0645 40 H9 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3744 41 H10 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3762 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4039 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4175 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 33 40 1 43 34 41 1 44 35 42 1 45 35 43 1 @MOLECULE ZINC77303069 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1799 1.2787 -2.6386 C.3 1 <0> -0.1179 2 C2 -1.2176 2.0741 -1.8440 C.3 1 <0> -0.1613 3 H1 -0.8210 2.3021 -0.8547 H 1 <0> 0.1057 4 C3 -1.5288 3.3583 -2.5687 C.2 1 <0> 0.5012 5 O1 -2.6676 3.5895 -2.9377 O.co2 1 <0> -0.6564 6 O2 -0.6418 4.1660 -2.7859 O.co2 1 <0> -0.6916 7 C4 -2.4769 1.2581 -1.7046 C.2 1 <0> 0.4629 8 O3 -3.5200 1.6765 -2.1482 O.2 1 <0> -0.4569 9 O4 -2.4397 0.0666 -1.0877 O.3 1 <0> -0.3377 10 C5 -3.6878 -0.6001 -0.8885 C.3 1 <0> 0.1070 11 H2 -3.5261 -1.5080 -0.3074 H 1 <0> 0.1196 12 C6 -4.6452 0.3246 -0.1340 C.3 1 <0> -0.2298 13 C7 -4.0672 0.6501 1.2191 C.2 1 <0> 0.4951 14 O5 -2.9510 0.2593 1.5153 O.co2 1 <0> -0.6841 15 O6 -4.7158 1.3044 2.0177 O.co2 1 <0> -0.6933 16 C8 -4.2938 -0.9641 -2.2454 C.3 1 <0> -0.0538 17 N1 -3.4738 -2.0015 -2.8854 N.4 1 <0> -0.2660 18 C9 -3.5070 -3.2236 -2.0709 C.3 1 <0> -0.0491 19 C10 -4.0065 -2.2904 -4.2236 C.3 1 <0> -0.0418 20 C11 -2.0881 -1.5279 -3.0016 C.3 1 <0> -0.0560 21 H3 0.7310 1.8689 -2.7394 H 1 <0> 0.0742 22 H4 0.0452 0.3499 -2.1145 H 1 <0> 0.0509 23 H5 -0.5765 1.0507 -3.6280 H 1 <0> 0.0428 24 H6 -4.7837 1.2451 -0.7010 H 1 <0> 0.1041 25 H7 -5.6070 -0.1727 -0.0082 H 1 <0> 0.0710 26 H8 -5.3071 -1.3391 -2.1020 H 1 <0> 0.1313 27 H9 -4.3205 -0.0788 -2.8807 H 1 <0> 0.1499 28 H10 -4.5351 -3.5750 -1.9846 H 1 <0> 0.1160 29 H11 -2.8986 -3.9933 -2.5457 H 1 <0> 0.1161 30 H12 -3.1117 -3.0092 -1.0779 H 1 <0> 0.1265 31 H13 -3.9819 -1.3836 -4.8280 H 1 <0> 0.1184 32 H14 -3.3981 -3.0601 -4.6984 H 1 <0> 0.1151 33 H15 -5.0347 -2.6418 -4.1373 H 1 <0> 0.1151 34 H16 -1.6395 -1.4703 -2.0099 H 1 <0> 0.1461 35 H17 -1.5176 -2.2219 -3.6188 H 1 <0> 0.1114 36 H18 -2.0792 -0.5402 -3.4624 H 1 <0> 0.1154 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 2 11 7 9 1 12 9 10 1 13 10 11 1 14 10 12 1 15 10 16 1 16 12 13 1 17 12 24 1 18 12 25 1 19 13 14 2 20 13 15 1 21 16 17 1 22 16 26 1 23 16 27 1 24 17 18 1 25 17 19 1 26 17 20 1 27 18 28 1 28 18 29 1 29 18 30 1 30 19 31 1 31 19 32 1 32 19 33 1 33 20 34 1 34 20 35 1 35 20 36 1 @MOLECULE ZINC18130819 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5684 -4.6349 3.3672 C.3 1 <0> -0.1525 2 C2 1.7746 -4.2228 2.1258 C.3 1 <0> -0.1271 3 C3 0.3060 -4.6116 2.3072 C.3 1 <0> -0.1189 4 C4 -0.4878 -4.1995 1.0659 C.3 1 <0> -0.1193 5 C5 -1.9564 -4.5883 1.2473 C.3 1 <0> -0.1481 6 C6 -2.7502 -4.1762 0.0060 C.3 1 <0> 0.1230 7 H1 -2.2911 -4.6137 -0.8806 H 1 <0> 0.1073 8 C7 -4.1693 -4.6676 0.1312 C.2 1 <0> -0.1760 9 C8 -4.7007 -5.3859 -0.8269 C.2 1 <0> -0.1287 10 C9 -3.8546 -5.8336 -1.9908 C.3 1 <0> -0.1294 11 H2 -2.8645 -5.3823 -1.9267 H 1 <0> 0.1207 12 C10 -4.5310 -5.4344 -3.3187 C.3 1 <0> -0.0617 13 H3 -5.6055 -5.3142 -3.1802 H 1 <0> 0.0955 14 C11 -4.2335 -6.6308 -4.2579 C.3 1 <0> 0.1061 15 H4 -4.9803 -6.6976 -5.0491 H 1 <0> 0.0773 16 C12 -4.3398 -7.8406 -3.2965 C.3 1 <0> -0.2169 17 C13 -3.7361 -7.3434 -1.9940 C.2 1 <0> 0.3857 18 O1 -3.2510 -8.0250 -1.1231 O.2 1 <0> -0.4411 19 O2 -2.9193 -6.5291 -4.8098 O.3 1 <0> -0.5498 20 C14 -3.9145 -4.1474 -3.8705 C.3 1 <0> -0.0875 21 C15 -4.6723 -3.7137 -5.0987 C.2 1 <0> -0.1736 22 C16 -5.1441 -2.4944 -5.1808 C.2 1 <0> -0.1381 23 C17 -4.7831 -1.4747 -4.1315 C.3 1 <0> -0.1049 24 C18 -4.2286 -0.2200 -4.8091 C.3 1 <0> -0.0851 25 C19 -3.8621 0.8153 -3.7439 C.3 1 <0> -0.1822 26 C20 -3.3159 2.0511 -4.4113 C.2 1 <0> 0.4878 27 O3 -3.2279 2.0993 -5.6264 O.co2 1 <0> -0.7007 28 O4 -2.9620 3.0027 -3.7362 O.co2 1 <0> -0.7101 29 O5 -2.7477 -2.7519 -0.1099 O.3 1 <0> -0.5455 30 H5 3.6147 -4.3579 3.2379 H 1 <0> 0.0526 31 H6 2.1635 -4.1269 4.2425 H 1 <0> 0.0524 32 H7 2.4925 -5.7134 3.5055 H 1 <0> 0.0516 33 H8 1.8505 -3.1443 1.9875 H 1 <0> 0.0629 34 H9 2.1795 -4.7307 1.2505 H 1 <0> 0.0607 35 H10 0.2301 -5.6901 2.4456 H 1 <0> 0.0585 36 H11 -0.0988 -4.1037 3.1826 H 1 <0> 0.0594 37 H12 -0.4119 -3.1210 0.9276 H 1 <0> 0.0715 38 H13 -0.0829 -4.7074 0.1906 H 1 <0> 0.0609 39 H14 -2.0323 -5.6669 1.3856 H 1 <0> 0.0717 40 H15 -2.3612 -4.0804 2.1226 H 1 <0> 0.0657 41 H16 -4.7482 -4.4276 1.0107 H 1 <0> 0.1172 42 H17 -5.7451 -5.6571 -0.7826 H 1 <0> 0.1170 43 H18 -5.3832 -8.1203 -3.1506 H 1 <0> 0.1134 44 H19 -3.7688 -8.6849 -3.6826 H 1 <0> 0.0954 45 H20 -2.6853 -7.2546 -5.4047 H 1 <0> 0.3780 46 H21 -3.9699 -3.3646 -3.1140 H 1 <0> 0.0847 47 H22 -2.8716 -4.3271 -4.1316 H 1 <0> 0.0808 48 H23 -4.8265 -4.4082 -5.9114 H 1 <0> 0.1018 49 H24 -5.7916 -2.2199 -6.0003 H 1 <0> 0.1045 50 H25 -5.6720 -1.2145 -3.5568 H 1 <0> 0.0614 51 H26 -4.0283 -1.8912 -3.4645 H 1 <0> 0.0738 52 H27 -3.3397 -0.4802 -5.3838 H 1 <0> 0.0579 53 H28 -4.9834 0.1965 -5.4761 H 1 <0> 0.0562 54 H29 -4.7510 1.0755 -3.1691 H 1 <0> 0.0534 55 H30 -3.1073 0.3988 -3.0769 H 1 <0> 0.0565 56 H31 -3.0726 -2.2928 0.6767 H 1 <0> 0.3737 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 20 1 30 14 15 1 31 14 16 1 32 14 19 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 2 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 2 42 21 48 1 43 22 23 1 44 22 49 1 45 23 24 1 46 23 50 1 47 23 51 1 48 24 25 1 49 24 52 1 50 24 53 1 51 25 26 1 52 25 54 1 53 25 55 1 54 26 27 2 55 26 28 1 56 29 56 1 @MOLECULE ZINC26377691 18 18 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydropyridine-2-carboxylic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1399 2 C2 -0.7677 1.6005 -1.2250 C.3 1 <0> -0.1504 3 C3 -2.1470 0.9395 -1.2569 C.3 1 <0> 0.0393 4 N1 -2.8000 1.0582 0.0398 N.pl3 1 <0> -0.5023 5 C4 -2.2161 1.3280 1.1258 C.2 1 <0> 0.2999 6 C5 -0.7423 1.5861 1.2580 C.3 1 <0> -0.1248 7 C6 -3.0413 1.3942 2.3556 C.2 1 <0> 0.4512 8 O1 -2.5216 1.6506 3.4221 O.co2 1 <0> -0.5467 9 O2 -4.3675 1.1699 2.2894 O.co2 1 <0> -0.6924 10 H1 1.0185 1.4688 0.0074 H 1 <0> 0.1006 11 H2 0.0047 -0.0141 0.0091 H 1 <0> 0.0809 12 H3 -0.8754 2.6932 -1.1593 H 1 <0> 0.0867 13 H4 -0.2050 1.3415 -2.1340 H 1 <0> 0.1070 14 H5 -2.7715 1.4307 -2.0176 H 1 <0> 0.1240 15 H6 -2.0371 -0.1264 -1.5053 H 1 <0> 0.1196 16 H7 -0.3588 1.0570 2.1428 H 1 <0> 0.1377 17 H8 -0.5717 2.6665 1.3744 H 1 <0> 0.1345 18 H9 -3.8873 0.8921 0.0264 H 1 <0> 0.4751 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 2 12 4 18 1 13 5 6 1 14 5 7 1 15 6 16 1 16 6 17 1 17 7 8 2 18 7 9 1 @MOLECULE ZINC14860241 38 38 0 0 0 SMALL USER_CHARGES (3S,6R)-3,6-diisobutylpiperazine-2,5-dione @ATOM 1 C1 -1.5948 -2.4586 0.5771 C.3 1 <0> -0.1553 2 C2 -1.1775 -2.0415 -0.8346 C.3 1 <0> -0.0952 3 C3 -2.2031 -2.5613 -1.8441 C.3 1 <0> -0.1500 4 C4 -1.1098 -0.5151 -0.9163 C.3 1 <0> -0.1138 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1311 6 H1 -0.1087 -0.3623 1.0361 H 1 <0> 0.1082 7 C6 -0.0183 1.4948 0.0103 C.2 1 <0> 0.5121 8 O1 -1.0904 2.0617 0.0183 O.2 1 <0> -0.5316 9 N1 1.0964 2.2324 0.0036 N.am 1 <0> -0.7265 10 C7 2.4305 1.6478 -0.0106 C.3 1 <0> 0.1308 11 H2 3.0190 2.2402 -0.7266 H 1 <0> 0.1228 12 C8 2.3966 0.2251 -0.4818 C.2 1 <0> 0.5142 13 O2 3.4223 -0.2765 -0.8907 O.2 1 <0> -0.5342 14 N2 1.2825 -0.5132 -0.4703 N.am 1 <0> -0.7264 15 C9 3.0111 1.6933 1.4043 C.3 1 <0> -0.1213 16 C10 3.1656 3.1501 1.8456 C.3 1 <0> -0.0935 17 C11 3.6279 3.1951 3.3033 C.3 1 <0> -0.1497 18 C12 4.2025 3.8440 0.9600 C.3 1 <0> -0.1556 19 H3 -0.8575 -2.0849 1.3028 H 1 <0> 0.0548 20 H4 -1.6435 -3.5559 0.6359 H 1 <0> 0.0595 21 H5 -2.5834 -2.0348 0.8075 H 1 <0> 0.0608 22 H6 -0.1889 -2.4653 -1.0650 H 1 <0> 0.0688 23 H7 -1.9031 -2.2614 -2.8590 H 1 <0> 0.0565 24 H8 -3.1917 -2.1375 -1.6137 H 1 <0> 0.0591 25 H9 -2.2518 -3.6586 -1.7853 H 1 <0> 0.0591 26 H10 -0.8978 -0.2124 -1.9524 H 1 <0> 0.0762 27 H11 -2.0726 -0.0879 -0.5992 H 1 <0> 0.0967 28 H12 0.9750 3.3257 0.0093 H 1 <0> 0.4327 29 H13 1.3615 -1.5468 -0.8383 H 1 <0> 0.4307 30 H14 2.3336 1.1707 2.0956 H 1 <0> 0.0721 31 H15 3.9949 1.2013 1.4130 H 1 <0> 0.0876 32 H16 2.1988 3.6663 1.7516 H 1 <0> 0.0728 33 H17 3.7390 4.2425 3.6205 H 1 <0> 0.0590 34 H18 4.5947 2.6790 3.3974 H 1 <0> 0.0577 35 H19 2.8824 2.6962 3.9399 H 1 <0> 0.0549 36 H20 4.3136 4.8914 1.2773 H 1 <0> 0.0594 37 H21 3.8700 3.8116 -0.0881 H 1 <0> 0.0553 38 H22 5.1693 3.3278 1.0541 H 1 <0> 0.0602 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 22 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 14 1 16 5 7 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 28 1 21 10 11 1 22 10 12 1 23 10 15 1 24 12 13 2 25 12 14 am 26 14 29 1 27 15 16 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE ZINC03871614 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3418 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6006 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5023 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1013 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3035 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5395 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4625 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2919 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4706 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3078 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1187 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0319 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0927 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0523 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0918 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0838 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1041 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3322 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1463 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7651 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2918 22 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1043 23 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1189 24 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0982 25 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.3459 26 O6 6.0566 -9.1183 -2.4157 O.2 1 <0> -1.1159 27 O7 4.4270 -10.7586 -3.4252 O.3 1 <0> -1.1408 28 O8 5.0687 -8.6425 -4.7471 O.3 1 <0> -1.1052 29 P3 6.2880 -8.7490 -5.7932 P.3 1 <0> 2.2215 30 O9 7.6478 -8.7049 -5.0165 O.2 1 <0> -1.1973 31 O10 6.1815 -10.0974 -6.5837 O.3 1 <0> -1.2119 32 O11 6.2209 -7.5482 -6.7973 O.3 1 <0> -1.2131 33 O12 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5308 34 O13 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5396 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8234 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1974 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2362 38 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0640 39 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0729 40 H9 -0.0351 -5.5042 3.2377 H 1 <0> 0.3716 41 H10 -1.1790 -2.9622 2.7909 H 1 <0> 0.3775 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4039 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4197 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 33 40 1 43 34 41 1 44 35 42 1 45 35 43 1 @MOLECULE ZINC77303072 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0249 -0.6693 -1.6593 C.3 1 <0> -0.1217 2 C2 2.9324 0.3724 -1.0018 C.3 1 <0> -0.1535 3 H1 2.4102 1.3277 -0.9490 H 1 <0> 0.0918 4 C3 4.1888 0.5312 -1.8187 C.2 1 <0> 0.5138 5 O1 4.6692 1.6388 -1.9891 O.co2 1 <0> -0.6964 6 O2 4.7249 -0.4478 -2.3092 O.co2 1 <0> -0.6660 7 C4 3.2919 -0.0812 0.3896 C.2 1 <0> 0.4809 8 O3 4.4495 -0.2574 0.6874 O.2 1 <0> -0.4967 9 O4 2.3260 -0.2894 1.2982 O.3 1 <0> -0.3313 10 C5 2.7296 -0.8095 2.5665 C.3 1 <0> 0.1051 11 H2 1.8499 -0.9716 3.1893 H 1 <0> 0.1254 12 C6 3.4624 -2.1371 2.3635 C.3 1 <0> -0.2279 13 C7 2.5054 -3.1590 1.8057 C.2 1 <0> 0.4963 14 O5 1.3674 -2.8330 1.5140 O.co2 1 <0> -0.6837 15 O6 2.8692 -4.3117 1.6462 O.co2 1 <0> -0.6914 16 C8 3.6637 0.1889 3.2532 C.3 1 <0> -0.0565 17 N1 2.9104 1.3983 3.6106 N.4 1 <0> -0.2660 18 C9 1.8475 1.0498 4.5628 C.3 1 <0> -0.0498 19 C10 3.8176 2.3763 4.2258 C.3 1 <0> -0.0418 20 C11 2.3128 1.9784 2.4004 C.3 1 <0> -0.0568 21 H3 1.1161 -0.7842 -1.0684 H 1 <0> 0.0590 22 H4 1.7649 -0.3412 -2.6657 H 1 <0> 0.0587 23 H5 2.5471 -1.6246 -1.7121 H 1 <0> 0.0671 24 H6 4.2878 -1.9936 1.6662 H 1 <0> 0.1003 25 H7 3.8513 -2.4874 3.3197 H 1 <0> 0.0728 26 H8 4.0769 -0.2617 4.1556 H 1 <0> 0.1327 27 H9 4.4749 0.4532 2.5749 H 1 <0> 0.1511 28 H10 2.2909 0.6193 5.4607 H 1 <0> 0.1164 29 H11 1.2886 1.9472 4.8279 H 1 <0> 0.1168 30 H12 1.1744 0.3241 4.1062 H 1 <0> 0.1273 31 H13 4.6063 2.6350 3.5193 H 1 <0> 0.1189 32 H14 3.2586 3.2738 4.4910 H 1 <0> 0.1159 33 H15 4.2610 1.9459 5.1237 H 1 <0> 0.1152 34 H16 1.5144 1.3286 2.0422 H 1 <0> 0.1453 35 H17 1.9043 2.9619 2.6326 H 1 <0> 0.1136 36 H18 3.0764 2.0751 1.6287 H 1 <0> 0.1152 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 2 11 7 9 1 12 9 10 1 13 10 11 1 14 10 12 1 15 10 16 1 16 12 13 1 17 12 24 1 18 12 25 1 19 13 14 2 20 13 15 1 21 16 17 1 22 16 26 1 23 16 27 1 24 17 18 1 25 17 19 1 26 17 20 1 27 18 28 1 28 18 29 1 29 18 30 1 30 19 31 1 31 19 32 1 32 19 33 1 33 20 34 1 34 20 35 1 35 20 36 1 @MOLECULE ZINC01648177 22 21 0 0 0 SMALL USER_CHARGES heptan-4-one @ATOM 1 C1 3.7711 1.7792 -0.0244 C.3 1 <0> -0.1542 2 C2 2.4566 0.9963 -0.0160 C.3 1 <0> -0.1193 3 C3 1.2804 1.9746 0.0004 C.3 1 <0> -0.1654 4 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3501 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4504 6 C5 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1655 7 C6 -2.4788 0.9291 0.0189 C.3 1 <0> -0.1193 8 C7 -3.8141 1.6761 0.0292 C.3 1 <0> -0.1542 9 H1 3.8118 2.4114 -0.9114 H 1 <0> 0.0549 10 H2 3.8288 2.4018 0.8684 H 1 <0> 0.0552 11 H3 4.6091 1.0823 -0.0361 H 1 <0> 0.0581 12 H4 2.4159 0.3641 0.8710 H 1 <0> 0.0673 13 H5 2.3989 0.3737 -0.9089 H 1 <0> 0.0671 14 H6 1.3178 2.5545 -0.8134 H 1 <0> 0.0888 15 H7 1.3381 2.5972 0.8933 H 1 <0> 0.0976 16 H8 -1.3864 2.5088 0.8388 H 1 <0> 0.0888 17 H9 -1.3999 2.5697 -0.8673 H 1 <0> 0.0976 18 H10 -2.4168 0.3082 -0.8748 H 1 <0> 0.0673 19 H11 -2.4083 0.2985 0.9051 H 1 <0> 0.0672 20 H12 -4.6329 0.9566 0.0292 H 1 <0> 0.0581 21 H13 -3.8761 2.2970 0.9229 H 1 <0> 0.0549 22 H14 -3.8845 2.3067 -0.8570 H 1 <0> 0.0552 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 16 1 15 6 17 1 16 7 8 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE ZINC04803503 23 22 0 0 0 SMALL USER_CHARGES 2,4,5,6-tetrahydroxyhexanoic acid @ATOM 1 C1 2.0636 1.1140 1.2377 C.3 1 <0> -0.1594 2 C2 1.3768 1.6551 2.4933 C.3 1 <0> 0.0845 3 H1 0.3324 1.3433 2.4991 H 1 <0> 0.1047 4 C3 2.0800 1.1056 3.7361 C.3 1 <0> 0.0778 5 H2 3.1245 1.4173 3.7302 H 1 <0> 0.1047 6 C4 1.3933 1.6467 4.9917 C.3 1 <0> 0.0462 7 O1 2.1192 1.2284 6.1493 O.3 1 <0> -0.5675 8 O2 2.0088 -0.3216 3.7317 O.3 1 <0> -0.5455 9 O3 1.4480 3.0823 2.4976 O.3 1 <0> -0.5553 10 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0672 11 H3 1.1856 2.6471 0.0050 H 1 <0> 0.1032 12 C6 2.0284 1.1339 -1.2418 C.2 1 <0> 0.4372 13 O4 1.5370 0.3224 -1.9900 O.co2 1 <0> -0.6326 14 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5606 15 H4 2.0879 0.0250 1.2775 H 1 <0> 0.0766 16 H5 3.0822 1.4985 1.1863 H 1 <0> 0.0820 17 H6 1.3690 2.7357 4.9518 H 1 <0> 0.0633 18 H7 0.3746 1.2621 5.0430 H 1 <0> 0.0474 19 H8 1.7398 1.5361 6.9839 H 1 <0> 0.3752 20 H9 1.1070 -0.6705 3.7365 H 1 <0> 0.3725 21 H10 2.3499 3.4311 2.4928 H 1 <0> 0.3760 22 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3684 23 O6 3.2352 1.6544 -1.5148 O.co2 1 <0> -0.7661 @BOND 1 1 2 1 2 1 10 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 17 1 13 6 18 1 14 7 19 1 15 8 20 1 16 9 21 1 17 10 11 1 18 10 12 1 19 10 14 1 20 12 13 2 21 12 23 1 22 14 22 1 @MOLECULE ZINC03871615 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3408 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6032 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5021 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1010 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3094 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5510 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4592 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2880 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4721 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2994 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1393 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0419 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0918 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0483 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0915 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0727 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0999 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3164 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1463 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7652 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2915 22 O3 2.5758 -8.7172 1.8888 O.2 1 <0> -1.1035 23 O4 4.3043 -8.8016 0.0529 O.3 1 <0> -1.1181 24 O5 4.8912 -7.6599 2.2866 O.3 1 <0> -1.0977 25 P2 5.6132 -8.5476 3.4192 P.3 1 <0> 2.3459 26 O6 4.5641 -9.4373 4.1227 O.2 1 <0> -1.1160 27 O7 6.6902 -9.4411 2.7643 O.3 1 <0> -1.1405 28 O8 6.3062 -7.5773 4.5010 O.3 1 <0> -1.1050 29 P3 6.8968 -7.7954 5.9828 P.3 1 <0> 2.2216 30 O9 5.9599 -8.7647 6.7809 O.2 1 <0> -1.1975 31 O10 8.3316 -8.4172 5.8868 O.3 1 <0> -1.2118 32 O11 6.9736 -6.4165 6.7225 O.3 1 <0> -1.2131 33 O12 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5280 34 O13 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5400 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8245 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1953 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2248 38 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0736 39 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0669 40 H9 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3719 41 H10 0.5081 -2.6999 -3.3052 H 1 <0> 0.3788 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4030 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4193 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 33 40 1 43 34 41 1 44 35 42 1 45 35 43 1 @MOLECULE ZINC13536517 45 45 0 0 0 SMALL USER_CHARGES methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoate @ATOM 1 C1 0.9290 7.4481 3.4101 C.3 1 <0> -0.1204 2 C2 2.2008 7.9712 2.7937 C.2 1 <0> -0.1238 3 C3 3.0931 7.1351 2.3239 C.2 1 <0> -0.1627 4 C4 2.7911 5.6594 2.2755 C.3 1 <0> -0.0876 5 C5 2.9851 5.1457 0.8474 C.3 1 <0> -0.0882 6 C6 2.6831 3.6701 0.7990 C.2 1 <0> -0.0100 7 C7 1.4705 3.2503 0.4462 C.2 1 <0> -0.2154 8 C8 1.1537 1.8155 0.4706 C.2 1 <0> 0.4913 9 O1 2.0233 1.0054 0.7248 O.2 1 <0> -0.5098 10 O2 -0.1014 1.3979 0.2111 O.3 1 <0> -0.3587 11 C9 -0.3417 -0.0335 0.2528 C.3 1 <0> 0.0367 12 C10 3.7542 2.6698 1.1502 C.3 1 <0> -0.1258 13 C11 2.4461 9.4562 2.7178 C.3 1 <0> -0.0816 14 C12 1.7786 10.0197 1.4617 C.3 1 <0> -0.0988 15 C13 2.0276 11.5274 1.3846 C.3 1 <0> -0.0083 16 H1 2.1261 12.0400 2.3414 H 1 <0> 0.1217 17 C14 1.3923 12.2965 0.2245 C.3 1 <0> 0.0107 18 O3 2.7931 12.0203 0.2832 O.3 1 <0> -0.3494 19 C15 0.5512 11.5056 -0.7794 C.3 1 <0> -0.1319 20 C16 0.9374 13.7337 0.4862 C.3 1 <0> -0.1332 21 H2 1.1737 6.7717 4.2291 H 1 <0> 0.0667 22 H3 0.3402 8.2824 3.7915 H 1 <0> 0.0615 23 H4 0.3533 6.9120 2.6557 H 1 <0> 0.0674 24 H5 4.0452 7.5032 1.9712 H 1 <0> 0.1105 25 H6 1.7602 5.4892 2.5859 H 1 <0> 0.0759 26 H7 3.4653 5.1283 2.9474 H 1 <0> 0.0745 27 H8 4.0160 5.3159 0.5370 H 1 <0> 0.0837 28 H9 2.3109 5.6768 0.1755 H 1 <0> 0.0801 29 H10 0.7193 3.9640 0.1419 H 1 <0> 0.1385 30 H11 -0.1067 -0.4125 1.2474 H 1 <0> 0.0626 31 H12 -1.3891 -0.2328 0.0262 H 1 <0> 0.1016 32 H13 0.2902 -0.5296 -0.4838 H 1 <0> 0.0628 33 H14 3.9433 2.0240 0.2928 H 1 <0> 0.0855 34 H15 4.6702 3.1969 1.4171 H 1 <0> 0.0604 35 H16 3.4238 2.0651 1.9947 H 1 <0> 0.0849 36 H17 2.0265 9.9393 3.6001 H 1 <0> 0.0721 37 H18 3.5187 9.6455 2.6753 H 1 <0> 0.0699 38 H19 2.1982 9.5366 0.5793 H 1 <0> 0.0749 39 H20 0.7060 9.8304 1.5041 H 1 <0> 0.0820 40 H21 -0.2822 11.0312 -0.2612 H 1 <0> 0.0759 41 H22 0.1666 12.1814 -1.5433 H 1 <0> 0.0707 42 H23 1.1698 10.7408 -1.2490 H 1 <0> 0.0678 43 H24 1.7929 14.3354 0.7930 H 1 <0> 0.0676 44 H25 0.5080 14.1505 -0.4248 H 1 <0> 0.0715 45 H26 0.1872 13.7390 1.2770 H 1 <0> 0.0760 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 13 1 7 3 4 1 8 3 24 1 9 4 5 1 10 4 25 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 12 1 17 7 8 1 18 7 29 1 19 8 9 2 20 8 10 1 21 10 11 1 22 11 30 1 23 11 31 1 24 11 32 1 25 12 33 1 26 12 34 1 27 12 35 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 18 1 36 15 17 1 37 17 18 1 38 17 19 1 39 17 20 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 20 45 1 @MOLECULE ZINC04256342 49 51 0 0 0 SMALL USER_CHARGES (1R,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid @ATOM 1 C1 -9.3443 1.2855 1.4390 C.3 1 <0> -0.1428 2 C2 -8.4166 0.1045 1.7312 C.3 1 <0> -0.0526 3 C3 -8.8365 -1.0964 0.8813 C.3 1 <0> -0.1419 4 C4 -6.9976 0.4856 1.3961 C.ar 1 <0> -0.0917 5 C5 -6.6662 0.8586 0.1066 C.ar 1 <0> -0.1226 6 C6 -5.3658 1.2104 -0.1907 C.ar 1 <0> -0.1186 7 C7 -4.3874 1.1919 0.7937 C.ar 1 <0> -0.0446 8 C8 -4.7145 0.8121 2.0782 C.ar 1 <0> -0.0677 9 C9 -6.0263 0.4635 2.3748 C.ar 1 <0> -0.1226 10 C10 -3.7030 0.7414 3.1917 C.3 1 <0> -0.0823 11 C11 -2.4238 1.4934 2.8258 C.3 1 <0> -0.1214 12 C12 -1.9882 1.0449 1.4306 C.3 1 <0> -0.0417 13 H1 -1.9840 -0.0441 1.3840 H 1 <0> 0.0487 14 C13 -2.9904 1.5940 0.4166 C.3 1 <0> -0.0152 15 C14 -2.6232 1.0896 -0.9773 C.3 1 <0> -0.1005 16 C15 -1.2214 1.5957 -1.3331 C.3 1 <0> -0.1299 17 C16 -0.2072 1.0910 -0.3064 C.3 1 <0> -0.0866 18 C17 -0.5978 1.5742 1.0941 C.3 1 <0> -0.1072 19 C18 0.4093 1.0465 2.1179 C.3 1 <0> -0.1239 20 C19 -0.6094 3.0808 1.1235 C.2 1 <0> 0.5000 21 O1 -0.2332 3.7068 0.1609 O.co2 1 <0> -0.6420 22 C20 -2.8951 3.1210 0.4302 C.3 1 <0> -0.2103 23 H2 -9.2781 1.5469 0.3828 H 1 <0> 0.0555 24 H3 -10.3707 1.0099 1.6814 H 1 <0> 0.0529 25 H4 -9.0452 2.1411 2.0445 H 1 <0> 0.0555 26 H5 -8.4828 -0.1569 2.7873 H 1 <0> 0.0724 27 H6 -8.1755 -1.9377 1.0895 H 1 <0> 0.0542 28 H7 -9.8628 -1.3720 1.1237 H 1 <0> 0.0529 29 H8 -8.7702 -0.8350 -0.1748 H 1 <0> 0.0554 30 H9 -7.4221 0.8745 -0.6646 H 1 <0> 0.1129 31 H10 -5.1069 1.5027 -1.1976 H 1 <0> 0.1182 32 H11 -6.2877 0.1721 3.3813 H 1 <0> 0.1127 33 H12 -4.1314 1.1821 4.0919 H 1 <0> 0.0655 34 H13 -3.4598 -0.3030 3.3874 H 1 <0> 0.0625 35 H14 -2.6158 2.5664 2.8240 H 1 <0> 0.1108 36 H15 -1.6412 1.2606 3.5479 H 1 <0> 0.0615 37 H16 -3.3430 1.4670 -1.7036 H 1 <0> 0.0542 38 H17 -2.6315 -0.0003 -0.9873 H 1 <0> 0.0494 39 H18 -1.2205 2.6857 -1.3369 H 1 <0> 0.0985 40 H19 -0.9459 1.2318 -2.3229 H 1 <0> 0.0440 41 H20 -0.1893 0.0012 -0.3212 H 1 <0> 0.0399 42 H21 0.7824 1.4725 -0.5578 H 1 <0> 0.0572 43 H22 1.4049 1.4156 1.8717 H 1 <0> 0.0439 44 H23 0.1299 1.3912 3.1135 H 1 <0> 0.0622 45 H24 0.4107 -0.0434 2.0978 H 1 <0> 0.0393 46 H25 -3.8087 3.5458 0.0140 H 1 <0> 0.0202 47 H26 -2.7673 3.4680 1.4555 H 1 <0> 0.1120 48 H27 -2.0415 3.4371 -0.1694 H 1 <0> 0.1114 49 O2 -1.0377 3.7274 2.2190 O.co2 1 <0> -0.7577 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 30 1 15 6 7 ar 16 6 31 1 17 7 14 1 18 7 8 ar 19 8 9 ar 20 8 10 1 21 9 32 1 22 10 11 1 23 10 33 1 24 10 34 1 25 11 12 1 26 11 35 1 27 11 36 1 28 12 13 1 29 12 18 1 30 12 14 1 31 14 15 1 32 14 22 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 17 1 37 16 39 1 38 16 40 1 39 17 18 1 40 17 41 1 41 17 42 1 42 18 19 1 43 18 20 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 21 2 48 20 49 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE ZINC56874837 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1656 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4972 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5694 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6851 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0757 6 H1 -0.5565 -2.5123 -0.3315 H 1 <0> 0.0723 7 C4 -0.5952 -2.6477 -2.4812 C.3 1 <0> -0.0823 8 C5 -2.0750 -2.2627 -2.5324 C.3 1 <0> -0.7323 9 P1 -2.8080 -2.8718 -4.0865 P.3 1 <0> 2.3311 10 O2 -2.5623 -4.3921 -4.2106 O.2 1 <0> -1.0856 11 C6 -4.6013 -2.5444 -4.0819 C.3 1 <0> -0.7835 12 O3 -2.1549 -2.1452 -5.2834 O.3 1 <0> -1.0870 13 C7 1.4431 -2.6201 -1.0692 C.2 1 <0> 0.4969 14 O4 1.6857 -3.6853 -0.5278 O.co2 1 <0> -0.6997 15 O5 2.3520 -1.9463 -1.5236 O.co2 1 <0> -0.6978 16 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0864 17 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0723 18 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0801 19 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3938 20 H6 -0.0741 -2.2013 -3.3281 H 1 <0> 0.0730 21 H7 -0.5002 -3.7326 -2.5269 H 1 <0> 0.0862 22 H8 -2.5962 -2.7091 -1.6855 H 1 <0> 0.0619 23 H9 -2.1700 -1.1778 -2.4867 H 1 <0> 0.0635 24 H10 -4.7746 -1.4718 -3.9943 H 1 <0> 0.0593 25 H11 -5.0395 -2.9086 -5.0111 H 1 <0> 0.0785 26 H12 -5.0621 -3.0570 -3.2375 H 1 <0> 0.0603 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 6 1 10 5 7 1 11 5 13 1 12 7 8 1 13 7 20 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 10 2 19 9 11 1 20 9 12 1 21 11 24 1 22 11 25 1 23 11 26 1 24 13 14 2 25 13 15 1 @MOLECULE ZINC04096578 31 32 0 0 0 SMALL USER_CHARGES 2-amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-3H-pteridin-4-one @ATOM 1 C1 -3.5182 5.6929 -0.5552 C.3 1 <0> 0.1369 2 C2 -4.7695 4.9278 -0.2081 C.2 1 <0> 0.0175 3 N1 -4.7376 3.6637 0.0353 N.2 1 <0> -0.3384 4 C3 -3.5705 2.9602 0.0246 C.2 1 <0> -0.2195 5 C4 -3.5583 1.5514 0.0216 C.2 1 <0> 0.5767 6 O1 -4.6006 0.9175 0.0216 O.2 1 <0> -0.5014 7 N2 -2.3640 0.9197 0.0183 N.am 1 <0> -0.6633 8 H1 -2.3309 -0.0798 0.0170 H 1 <0> 0.4220 9 C5 -1.2058 1.6341 0.0167 C.2 1 <0> 0.6775 10 N3 -1.2031 2.9529 0.0293 N.2 1 <0> -0.6153 11 C6 -2.3436 3.6389 0.0337 C.2 1 <0> 0.4693 12 N4 -2.3595 5.0209 0.0542 N.pl3 1 <0> -0.7005 13 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8107 14 C7 -6.0862 5.6579 -0.1438 C.3 1 <0> 0.1428 15 H2 -6.3024 6.1034 -1.1149 H 1 <0> 0.1163 16 C8 -7.1979 4.6733 0.2244 C.3 1 <0> 0.0971 17 H3 -6.9818 4.2278 1.1954 H 1 <0> 0.1066 18 C9 -8.5348 5.4146 0.2896 C.3 1 <0> 0.0432 19 O2 -9.5528 4.5218 0.7461 O.3 1 <0> -0.5635 20 O3 -7.2710 3.6454 -0.7657 O.3 1 <0> -0.5194 21 O4 -6.0131 6.6858 0.8462 O.3 1 <0> -0.5499 22 H4 -3.5941 6.7098 -0.1701 H 1 <0> 0.1073 23 H5 -3.3954 5.7214 -1.6379 H 1 <0> 0.0721 24 H6 -1.6358 5.5276 0.4546 H 1 <0> 0.4165 25 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4194 26 H8 0.8223 1.4622 0.0021 H 1 <0> 0.4315 27 H9 -8.4514 6.2541 0.9798 H 1 <0> 0.0605 28 H10 -8.7940 5.7844 -0.7025 H 1 <0> 0.0467 29 H11 -10.4292 4.9251 0.8119 H 1 <0> 0.3780 30 H12 -7.4610 3.9702 -1.6565 H 1 <0> 0.3619 31 H13 -5.8232 6.3611 1.7370 H 1 <0> 0.3818 @BOND 1 1 12 1 2 1 2 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 14 1 7 3 4 1 8 4 11 2 9 4 5 1 10 5 6 2 11 5 7 am 12 7 8 1 13 7 9 1 14 9 10 2 15 9 13 1 16 10 11 1 17 11 12 1 18 12 24 1 19 13 25 1 20 13 26 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 20 1 27 18 19 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC12493517 13 14 0 0 0 SMALL USER_CHARGES purine-2,6-dione @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3517 2 N1 1.2225 -0.4732 -0.0122 N.2 1 <0> -0.4637 3 C2 2.0830 0.5792 -0.0147 C.2 1 <0> 0.3612 4 N2 3.3742 0.7478 -0.0269 N.2 1 <0> -0.3986 5 C3 3.9267 1.9706 -0.0265 C.2 1 <0> 0.6668 6 O1 5.1390 2.0459 -0.0384 O.2 1 <0> -0.4214 7 N3 3.2280 3.1145 -0.0133 N.am 1 <0> -0.6754 8 C4 1.8735 3.1105 0.0009 C.2 1 <0> 0.5949 9 O2 1.2362 4.1444 0.0136 O.2 1 <0> -0.4144 10 C5 1.2056 1.7915 0.0002 C.2 1 <0> 0.0866 11 N4 -0.0162 1.3448 0.0094 N.2 1 <0> -0.3856 12 H1 -0.8839 -0.6216 0.0077 H 1 <0> 0.2548 13 H2 3.7013 3.9611 -0.0136 H 1 <0> 0.4432 @BOND 1 1 11 1 2 1 2 2 3 1 12 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 5 6 2 9 5 7 am 10 7 8 am 11 7 13 1 12 8 9 2 13 8 10 1 14 10 11 2 @MOLECULE ZINC01672449 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1386 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3253 3 O1 1.0562 -0.5937 -0.0112 O.2 1 <0> -0.3712 4 C3 -1.2750 -0.7647 0.0101 C.2 1 <0> 0.3253 5 O2 -2.3291 -0.1751 0.0234 O.2 1 <0> -0.3712 6 C4 -1.2545 -2.2716 0.0018 C.3 1 <0> -0.1386 7 Br1 -3.0989 -2.9521 0.0158 Br 1 <0> -0.1027 8 Br2 1.8261 2.1833 -0.0037 Br 1 <0> -0.1027 9 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1436 10 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1436 11 H3 -0.7443 -2.6231 -0.8950 H 1 <0> 0.1436 12 H4 -0.7273 -2.6326 0.8849 H 1 <0> 0.1436 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 6 7 1 10 6 11 1 11 6 12 1 @MOLECULE ZINC62240326 114 113 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5914 0.5350 1.3004 C.3 1 <0> -0.1543 2 C2 -0.5067 -0.9894 1.2003 C.3 1 <0> -0.1262 3 C3 0.2010 -1.3766 -0.0998 C.3 1 <0> -0.1213 4 C4 0.2857 -2.9009 -0.1998 C.3 1 <0> -0.1212 5 C5 0.9934 -3.2881 -1.4999 C.3 1 <0> -0.1206 6 C6 1.0781 -4.8125 -1.6000 C.3 1 <0> -0.1206 7 C7 1.7858 -5.1997 -2.9000 C.3 1 <0> -0.1205 8 C8 1.8705 -6.7241 -3.0001 C.3 1 <0> -0.1207 9 C9 2.5782 -7.1113 -4.3002 C.3 1 <0> -0.1204 10 C10 2.6629 -8.6357 -4.4003 C.3 1 <0> -0.1208 11 C11 3.3706 -9.0229 -5.7003 C.3 1 <0> -0.1202 12 C12 3.4553 -10.5472 -5.8004 C.3 1 <0> -0.1210 13 C13 4.1629 -10.9344 -7.1005 C.3 1 <0> -0.1199 14 C14 4.2476 -12.4588 -7.2006 C.3 1 <0> -0.1204 15 C15 4.9553 -12.8460 -8.5006 C.3 1 <0> -0.1199 16 C16 5.0400 -14.3704 -8.6007 C.3 1 <0> -0.1038 17 C17 5.7477 -14.7576 -9.9008 C.3 1 <0> -0.1392 18 C18 5.8311 -16.2590 -9.9994 C.2 1 <0> 0.5184 19 O1 5.3700 -16.9513 -9.1167 O.2 1 <0> -0.5465 20 N1 6.4182 -16.8326 -11.0684 N.am 1 <0> -0.7034 21 C19 6.4993 -18.2922 -11.1642 C.3 1 <0> 0.1230 22 H1 6.6418 -18.7143 -10.1694 H 1 <0> 0.0996 23 C20 5.2032 -18.8365 -11.7682 C.3 1 <0> 0.0667 24 O2 5.0687 -18.3654 -13.1106 O.3 1 <0> -0.5690 25 C21 7.6800 -18.6799 -12.0567 C.3 1 <0> 0.0775 26 H2 7.5872 -18.1786 -13.0201 H 1 <0> 0.1108 27 C22 8.9877 -18.2559 -11.3851 C.3 1 <0> 0.0777 28 H3 9.0806 -18.7572 -10.4217 H 1 <0> 0.0983 29 C23 10.1685 -18.6436 -12.2775 C.3 1 <0> -0.1468 30 C24 11.4794 -18.3334 -11.5522 C.3 1 <0> -0.1151 31 C25 12.6601 -18.7211 -12.4447 C.3 1 <0> -0.1197 32 C26 13.9711 -18.4109 -11.7194 C.3 1 <0> -0.1200 33 C27 15.1518 -18.7986 -12.6118 C.3 1 <0> -0.1203 34 C28 16.4628 -18.4884 -11.8865 C.3 1 <0> -0.1206 35 C29 17.6435 -18.8760 -12.7790 C.3 1 <0> -0.1205 36 C30 18.9545 -18.5658 -12.0537 C.3 1 <0> -0.1206 37 C31 20.1352 -18.9535 -12.9461 C.3 1 <0> -0.1205 38 C32 21.4461 -18.6433 -12.2208 C.3 1 <0> -0.1207 39 C33 22.6269 -19.0310 -13.1133 C.3 1 <0> -0.1211 40 C34 23.9378 -18.7208 -12.3879 C.3 1 <0> -0.1213 41 C35 25.1185 -19.1085 -13.2804 C.3 1 <0> -0.1261 42 C36 26.4295 -18.7983 -12.5551 C.3 1 <0> -0.1543 43 O3 8.9847 -16.8407 -11.1873 O.3 1 <0> -0.5459 44 O4 7.6831 -20.0951 -12.2544 O.3 1 <0> -0.5415 45 H4 0.4141 0.9559 1.2947 H 1 <0> 0.0533 46 H5 -1.1530 0.9242 0.4512 H 1 <0> 0.0533 47 H6 -1.0955 0.8109 2.2266 H 1 <0> 0.0534 48 H7 0.0550 -1.3786 2.0495 H 1 <0> 0.0602 49 H8 -1.5121 -1.4103 1.2060 H 1 <0> 0.0602 50 H9 -0.3606 -0.9873 -0.9490 H 1 <0> 0.0605 51 H10 1.2065 -0.9557 -0.1054 H 1 <0> 0.0605 52 H11 0.8473 -3.2902 0.6494 H 1 <0> 0.0605 53 H12 -0.7197 -3.3218 -0.1942 H 1 <0> 0.0605 54 H13 0.4318 -2.8989 -2.3491 H 1 <0> 0.0603 55 H14 1.9988 -2.8672 -1.5056 H 1 <0> 0.0604 56 H15 1.6397 -5.2017 -0.7508 H 1 <0> 0.0604 57 H16 0.0727 -5.2334 -1.5943 H 1 <0> 0.0603 58 H17 1.2242 -4.8105 -3.7493 H 1 <0> 0.0603 59 H18 2.7912 -4.7788 -2.9057 H 1 <0> 0.0603 60 H19 2.4321 -7.1133 -2.1509 H 1 <0> 0.0603 61 H20 0.8651 -7.1450 -2.9945 H 1 <0> 0.0603 62 H21 2.0166 -6.7221 -5.1494 H 1 <0> 0.0602 63 H22 3.5836 -6.6904 -4.3058 H 1 <0> 0.0602 64 H23 3.2245 -9.0249 -3.5511 H 1 <0> 0.0603 65 H24 1.6574 -9.0566 -4.3946 H 1 <0> 0.0603 66 H25 2.8089 -8.6336 -6.5496 H 1 <0> 0.0601 67 H26 4.3760 -8.6020 -5.7060 H 1 <0> 0.0602 68 H27 4.0169 -10.9365 -4.9512 H 1 <0> 0.0606 69 H28 2.4498 -10.9681 -5.7948 H 1 <0> 0.0605 70 H29 3.6013 -10.5452 -7.9497 H 1 <0> 0.0603 71 H30 5.1684 -10.5135 -7.1061 H 1 <0> 0.0605 72 H31 4.8092 -12.8480 -6.3513 H 1 <0> 0.0618 73 H32 3.2422 -12.8797 -7.1949 H 1 <0> 0.0615 74 H33 4.3937 -12.4568 -9.3499 H 1 <0> 0.0614 75 H34 5.9608 -12.4251 -8.5063 H 1 <0> 0.0621 76 H35 5.6016 -14.7596 -7.7515 H 1 <0> 0.0689 77 H36 4.0346 -14.7913 -8.5951 H 1 <0> 0.0677 78 H37 5.1861 -14.3684 -10.7500 H 1 <0> 0.0912 79 H38 6.7531 -14.3367 -9.9064 H 1 <0> 0.0950 80 H39 6.7870 -16.2790 -11.7743 H 1 <0> 0.4007 81 H40 5.2311 -19.9261 -11.7666 H 1 <0> 0.0580 82 H41 4.3545 -18.4939 -11.1762 H 1 <0> 0.0510 83 H42 4.2673 -18.6720 -13.5566 H 1 <0> 0.3812 84 H43 10.1203 -19.7093 -12.5012 H 1 <0> 0.0797 85 H44 10.1238 -18.0751 -13.2065 H 1 <0> 0.0649 86 H45 11.5276 -17.2677 -11.3286 H 1 <0> 0.0670 87 H46 11.5240 -18.9020 -10.6233 H 1 <0> 0.0591 88 H47 12.6120 -19.7868 -12.6683 H 1 <0> 0.0601 89 H48 12.6155 -18.1526 -13.3736 H 1 <0> 0.0598 90 H49 14.0192 -17.3452 -11.4957 H 1 <0> 0.0606 91 H50 14.0157 -18.9794 -10.7905 H 1 <0> 0.0601 92 H51 15.1037 -19.8643 -12.8355 H 1 <0> 0.0603 93 H52 15.1072 -18.2300 -13.5407 H 1 <0> 0.0602 94 H53 16.5109 -17.4226 -11.6629 H 1 <0> 0.0603 95 H54 16.5074 -19.0569 -10.9576 H 1 <0> 0.0603 96 H55 17.5954 -19.9418 -13.0026 H 1 <0> 0.0603 97 H56 17.5989 -18.3075 -13.7079 H 1 <0> 0.0603 98 H57 19.0026 -17.5001 -11.8300 H 1 <0> 0.0603 99 H58 18.9991 -19.1344 -11.1247 H 1 <0> 0.0603 100 H59 20.0870 -20.0193 -13.1697 H 1 <0> 0.0603 101 H60 20.0905 -18.3850 -13.8750 H 1 <0> 0.0603 102 H61 21.4943 -17.5776 -11.9972 H 1 <0> 0.0604 103 H62 21.4908 -19.2119 -11.2919 H 1 <0> 0.0604 104 H63 22.5787 -20.0967 -13.3369 H 1 <0> 0.0605 105 H64 22.5822 -18.4625 -14.0422 H 1 <0> 0.0605 106 H65 23.9859 -17.6551 -12.1643 H 1 <0> 0.0605 107 H66 23.9824 -19.2893 -11.4590 H 1 <0> 0.0605 108 H67 25.0704 -20.1742 -13.5040 H 1 <0> 0.0602 109 H68 25.0739 -18.5399 -14.2093 H 1 <0> 0.0602 110 H69 26.4776 -17.7325 -12.3315 H 1 <0> 0.0533 111 H70 26.4741 -19.3668 -11.6262 H 1 <0> 0.0533 112 H71 27.2707 -19.0745 -13.1909 H 1 <0> 0.0535 113 H72 8.9047 -16.3296 -12.0043 H 1 <0> 0.3702 114 H73 7.6865 -20.6069 -11.4340 H 1 <0> 0.3761 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 2 48 1 7 2 49 1 8 3 4 1 9 3 50 1 10 3 51 1 11 4 5 1 12 4 52 1 13 4 53 1 14 5 6 1 15 5 54 1 16 5 55 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 1 21 7 58 1 22 7 59 1 23 8 9 1 24 8 60 1 25 8 61 1 26 9 10 1 27 9 62 1 28 9 63 1 29 10 11 1 30 10 64 1 31 10 65 1 32 11 12 1 33 11 66 1 34 11 67 1 35 12 13 1 36 12 68 1 37 12 69 1 38 13 14 1 39 13 70 1 40 13 71 1 41 14 15 1 42 14 72 1 43 14 73 1 44 15 16 1 45 15 74 1 46 15 75 1 47 16 17 1 48 16 76 1 49 16 77 1 50 17 18 1 51 17 78 1 52 17 79 1 53 18 19 2 54 18 20 am 55 20 21 1 56 20 80 1 57 21 22 1 58 21 23 1 59 21 25 1 60 23 24 1 61 23 81 1 62 23 82 1 63 24 83 1 64 25 26 1 65 25 27 1 66 25 44 1 67 27 28 1 68 27 29 1 69 27 43 1 70 29 30 1 71 29 84 1 72 29 85 1 73 30 31 1 74 30 86 1 75 30 87 1 76 31 32 1 77 31 88 1 78 31 89 1 79 32 33 1 80 32 90 1 81 32 91 1 82 33 34 1 83 33 92 1 84 33 93 1 85 34 35 1 86 34 94 1 87 34 95 1 88 35 36 1 89 35 96 1 90 35 97 1 91 36 37 1 92 36 98 1 93 36 99 1 94 37 38 1 95 37 100 1 96 37 101 1 97 38 39 1 98 38 102 1 99 38 103 1 100 39 40 1 101 39 104 1 102 39 105 1 103 40 41 1 104 40 106 1 105 40 107 1 106 41 42 1 107 41 108 1 108 41 109 1 109 42 110 1 110 42 111 1 111 42 112 1 112 43 113 1 113 44 114 1 @MOLECULE ZINC01530092 30 29 0 0 0 SMALL USER_CHARGES 2-amino-5-(N-phosphonocarbamimidoyl)amino-pentanoic acid @ATOM 1 C1 0.6123 0.3893 -1.0857 C.3 1 <0> -0.1418 2 C2 1.3648 0.3631 -2.4175 C.3 1 <0> -0.1287 3 C3 1.6150 -1.0879 -2.8335 C.3 1 <0> -0.0152 4 H1 0.6679 -1.6270 -2.8586 H 1 <0> 0.1404 5 C4 2.2459 -1.1165 -4.2018 C.2 1 <0> 0.4563 6 O1 3.4389 -1.2718 -4.3138 O.co2 1 <0> -0.6157 7 C5 0.3622 1.8403 -0.6697 C.3 1 <0> 0.0977 8 N1 -0.3584 1.8654 0.6057 N.pl3 1 <0> -0.7325 9 C6 -0.6958 3.0677 1.1809 C.cat 1 <0> 0.7465 10 N2 -1.3721 3.0912 2.3778 N.pl3 1 <0> -0.9645 11 P1 -1.7748 4.5253 3.0640 P.3 1 <0> 2.0993 12 O2 -2.4905 4.2799 4.3359 O.2 1 <0> -1.1067 13 H2 1.2083 -0.1100 -0.3217 H 1 <0> 0.0681 14 H3 -0.3415 -0.1263 -1.1970 H 1 <0> 0.0918 15 H4 0.7689 0.8625 -3.1814 H 1 <0> 0.1195 16 H5 2.3187 0.8787 -2.3061 H 1 <0> 0.0910 17 H6 2.6461 -2.7034 -2.0816 H 1 <0> 0.4342 18 H7 3.4020 -1.2446 -1.8233 H 1 <0> 0.4355 19 H8 1.3160 2.3560 -0.5583 H 1 <0> 0.0852 20 H9 -0.2338 2.3396 -1.4336 H 1 <0> 0.0895 21 H10 -0.5973 1.0339 1.0441 H 1 <0> 0.4203 22 H11 -0.5687 5.0834 0.9185 H 1 <0> 0.4659 23 H12 -1.6111 2.2597 2.8163 H 1 <0> 0.4107 24 O3 1.4825 -0.9697 -5.2960 O.co2 1 <0> -0.7001 25 N3 2.5029 -1.7232 -1.8439 N.4 1 <0> -0.6279 26 H13 2.0702 -1.6635 -0.9147 H 1 <0> 0.4201 27 N4 -0.3409 4.1672 0.5321 N.pl3 1 <0> -0.7812 28 H14 0.1634 4.0971 -0.3595 H 1 <0> 0.4319 29 O4 -0.4384 5.3747 3.3555 O.3 1 <0> -1.1451 30 O5 -2.7275 5.3508 2.0626 O.3 1 <0> -1.1443 @BOND 1 1 2 1 2 1 7 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 25 1 11 5 6 2 12 5 24 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 21 1 18 9 10 1 19 9 27 2 20 10 11 1 21 10 23 1 22 11 12 2 23 11 29 1 24 11 30 1 25 17 25 1 26 18 25 1 27 22 27 1 28 25 26 1 29 27 28 1 @MOLECULE ZINC04899521 29 30 0 0 0 SMALL USER_CHARGES (2R)-2-amino-3-(1H-indol-3-yl)propanamide @ATOM 1 C1 1.1843 1.7793 0.0003 C.ar 1 <0> -0.1274 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0880 3 C3 -1.2186 1.7413 0.0173 C.ar 1 <0> -0.1217 4 C4 -1.2402 3.1323 0.0298 C.ar 1 <0> 0.0954 5 C5 -0.0248 3.8404 0.0215 C.ar 1 <0> -0.1015 6 C6 1.1863 3.1455 0.0067 C.ar 1 <0> -0.0840 7 C7 -0.3836 5.2606 0.0312 C.2 1 <0> -0.2248 8 C8 -1.7244 5.3265 0.0441 C.2 1 <0> 0.0670 9 N1 -2.2533 4.0646 0.0434 N.pl3 1 <0> -0.5831 10 H1 -3.2010 3.8576 0.0514 H 1 <0> 0.4254 11 C9 0.5711 6.4266 0.0274 C.3 1 <0> -0.0500 12 C10 0.9780 6.7478 -1.4121 C.3 1 <0> 0.0165 13 H2 1.3835 5.8526 -1.8835 H 1 <0> 0.1638 14 C11 2.0252 7.8315 -1.4081 C.2 1 <0> 0.5094 15 O1 1.7104 8.9799 -1.6384 O.2 1 <0> -0.5255 16 N2 3.3117 7.5246 -1.1486 N.am 1 <0> -0.8236 17 H3 2.1212 1.2423 -0.0112 H 1 <0> 0.1303 18 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1339 19 H5 -2.1443 1.1850 0.0191 H 1 <0> 0.1273 20 H6 2.1212 3.6861 -0.0000 H 1 <0> 0.1225 21 H7 -2.3002 6.2401 0.0532 H 1 <0> 0.1741 22 H8 0.0849 7.2958 0.4701 H 1 <0> 0.1036 23 H9 1.4581 6.1717 0.6074 H 1 <0> 0.1216 24 H10 3.5635 6.6061 -0.9644 H 1 <0> 0.4137 25 H11 3.9857 8.2221 -1.1461 H 1 <0> 0.4247 26 H12 -0.8892 6.4746 -2.2350 H 1 <0> 0.4423 27 H13 -0.5929 8.0361 -1.7452 H 1 <0> 0.4425 28 N3 -0.1876 7.2115 -2.1851 N.4 1 <0> -0.6286 29 H14 0.1129 7.4530 -3.1367 H 1 <0> 0.4444 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 21 1 17 9 10 1 18 11 12 1 19 11 22 1 20 11 23 1 21 12 13 1 22 12 14 1 23 12 28 1 24 14 15 2 25 14 16 am 26 16 24 1 27 16 25 1 28 26 28 1 29 27 28 1 30 28 29 1 @MOLECULE ZINC04899513 26 26 0 0 0 SMALL USER_CHARGES (2S)-2-amino-3-(4-hydroxyphenyl)propanamide @ATOM 1 C1 0.3736 5.7469 1.2560 C.ar 1 <0> -0.0834 2 C2 0.4687 7.1249 1.2390 C.ar 1 <0> -0.1359 3 C3 -0.6688 7.8998 1.4128 C.ar 1 <0> 0.1323 4 C4 -1.9002 7.2882 1.5978 C.ar 1 <0> -0.1371 5 C5 -1.9909 5.9097 1.6085 C.ar 1 <0> -0.1166 6 C6 -0.8557 5.1398 1.4349 C.ar 1 <0> -0.1445 7 C7 -0.9575 3.6362 1.4470 C.3 1 <0> -0.0889 8 C8 -1.2077 3.1306 0.0248 C.3 1 <0> 0.0174 9 H1 -0.4286 3.5082 -0.6374 H 1 <0> 0.1654 10 C9 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5090 11 O1 -2.2293 1.0032 0.0181 O.2 1 <0> -0.5225 12 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8232 13 O2 -0.5771 9.2556 1.4015 O.3 1 <0> -0.4970 14 H2 1.2596 5.1432 1.1255 H 1 <0> 0.1357 15 H3 1.4285 7.5987 1.0947 H 1 <0> 0.1403 16 H4 -2.7873 7.8892 1.7330 H 1 <0> 0.1397 17 H5 -2.9494 5.4332 1.7521 H 1 <0> 0.1290 18 H6 -1.7830 3.3331 2.0909 H 1 <0> 0.1081 19 H7 -0.0272 3.2121 1.8249 H 1 <0> 0.1256 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4257 21 H9 0.8223 1.4622 0.0021 H 1 <0> 0.4138 22 H10 -3.2576 3.2682 0.1579 H 1 <0> 0.4440 23 H11 -2.5357 4.6119 -0.5051 H 1 <0> 0.4434 24 H12 -0.4185 9.6464 2.2717 H 1 <0> 0.4049 25 N2 -2.5187 3.5942 -0.4630 N.4 1 <0> -0.6310 26 H13 -2.6813 3.2172 -1.4041 H 1 <0> 0.4460 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 25 1 19 10 11 2 20 10 12 am 21 12 20 1 22 12 21 1 23 13 24 1 24 22 25 1 25 23 25 1 26 25 26 1 @MOLECULE ZINC18168715 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0827 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1212 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0544 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1162 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0165 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1383 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> 0.3169 9 O1 -3.1208 -3.3453 -0.9962 O.2 1 <0> -0.4425 10 O2 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5319 11 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5476 12 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5407 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5651 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0566 16 H6 -3.5792 -2.2675 0.6029 H 1 <0> 0.1089 17 H7 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3813 18 H8 -1.9133 -0.1959 1.8244 H 1 <0> 0.3801 19 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3684 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 19 13 20 1 @MOLECULE ZINC00902219 20 19 0 0 0 SMALL USER_CHARGES 1,3,4,5-tetrahydroxypentan-2-one @ATOM 1 C1 -2.9210 3.2532 1.4270 C.3 1 <0> 0.0488 2 C2 -1.5857 2.5063 1.4166 C.3 1 <0> 0.0829 3 H1 -1.6199 1.6908 2.1390 H 1 <0> 0.1150 4 C3 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0517 5 H2 -1.2981 2.6873 -0.6438 H 1 <0> 0.1188 6 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3278 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4165 8 C5 1.2804 1.9746 0.0004 C.3 1 <0> 0.0329 9 O2 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5572 10 O3 -2.3822 1.0378 -0.3297 O.3 1 <0> -0.5335 11 O4 -0.5330 3.4076 1.7652 O.3 1 <0> -0.5417 12 O5 -3.2162 3.6827 2.7575 O.3 1 <0> -0.5643 13 H3 -2.8569 4.1212 0.7708 H 1 <0> 0.0539 14 H4 -3.7112 2.5897 1.0756 H 1 <0> 0.0679 15 H5 1.3177 2.5545 -0.8134 H 1 <0> 0.0718 16 H6 1.3381 2.5972 0.8933 H 1 <0> 0.1001 17 H7 3.2462 1.4886 -0.0209 H 1 <0> 0.3881 18 H8 -2.4713 0.2857 0.2715 H 1 <0> 0.3902 19 H9 -0.4439 4.1597 1.1639 H 1 <0> 0.3785 20 H10 -4.0506 4.1645 2.8393 H 1 <0> 0.3848 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 19 12 20 1 @MOLECULE ZINC18168715 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0450 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0853 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1145 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0524 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1206 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0132 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1452 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.3216 9 O1 -3.0343 -3.2749 -1.3196 O.2 1 <0> -0.4412 10 O2 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5333 11 O3 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5493 12 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5400 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5647 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0636 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0497 16 H6 -3.5953 -2.3363 0.3336 H 1 <0> 0.1048 17 H7 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3759 18 H8 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3806 19 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3737 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3824 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 19 13 20 1 @MOLECULE ZINC00902225 20 19 0 0 0 SMALL USER_CHARGES 1,3,4,5-tetrahydroxypentan-2-one @ATOM 1 C1 1.5268 1.7569 4.3444 C.3 1 <0> 0.0488 2 C2 0.9859 2.1268 2.9618 C.3 1 <0> 0.0831 3 H1 0.6453 3.1622 2.9700 H 1 <0> 0.1151 4 C3 -0.1853 1.2075 2.6097 C.3 1 <0> 0.0518 5 H2 0.1271 0.2576 2.6022 H 1 <0> 0.1180 6 C4 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3289 7 O1 -1.7103 2.2532 1.1502 O.2 1 <0> -0.4170 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0345 9 O2 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5565 10 O3 -1.2205 1.3606 3.5828 O.3 1 <0> -0.5338 11 O4 2.0210 1.9736 1.9887 O.3 1 <0> -0.5417 12 O5 2.5426 2.6879 4.7232 O.3 1 <0> -0.5642 13 H3 0.7159 1.7879 5.0720 H 1 <0> 0.0680 14 H4 1.9483 0.7522 4.3127 H 1 <0> 0.0539 15 H5 0.0008 0.0859 0.0025 H 1 <0> 0.0722 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0972 17 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3882 18 H8 -1.5719 2.2594 3.6450 H 1 <0> 0.3906 19 H9 2.3725 1.0749 1.9265 H 1 <0> 0.3782 20 H10 2.9314 2.5141 5.5914 H 1 <0> 0.3848 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 19 12 20 1 @MOLECULE ZINC03802188 51 50 0 0 0 SMALL USER_CHARGES octadeca-9,12-dienoic acid @ATOM 1 C1 -1.9237 6.8077 -6.0764 C.3 1 <0> -0.1539 2 C2 -1.1837 6.3009 -4.8369 C.3 1 <0> -0.1260 3 C3 -1.3752 4.7881 -4.7116 C.3 1 <0> -0.1217 4 C4 -0.6352 4.2812 -3.4721 C.3 1 <0> -0.1155 5 C5 -0.8267 2.7684 -3.3468 C.3 1 <0> -0.0916 6 C6 -0.0979 2.2692 -2.1259 C.2 1 <0> -0.1622 7 C7 -0.7416 1.5850 -1.2129 C.2 1 <0> -0.1495 8 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0622 9 C9 -0.7181 1.5718 1.2479 C.2 1 <0> -0.1613 10 C10 -1.1093 0.7142 2.1576 C.2 1 <0> -0.1501 11 C11 -1.8147 1.2002 3.3975 C.3 1 <0> -0.0931 12 C12 -3.1556 0.4770 3.5379 C.3 1 <0> -0.1149 13 C13 -3.8718 0.9704 4.7968 C.3 1 <0> -0.1196 14 C14 -5.2127 0.2472 4.9372 C.3 1 <0> -0.1193 15 C15 -5.9289 0.7406 6.1961 C.3 1 <0> -0.1198 16 C16 -7.2698 0.0174 6.3365 C.3 1 <0> -0.0989 17 C17 -7.9859 0.5108 7.5954 C.3 1 <0> -0.1583 18 C18 -9.3067 -0.2016 7.7337 C.2 1 <0> 0.4569 19 O1 -9.6409 -1.0199 6.9101 O.co2 1 <0> -0.6425 20 H1 -1.5249 6.3162 -6.9639 H 1 <0> 0.0527 21 H2 -2.9860 6.5825 -5.9828 H 1 <0> 0.0538 22 H3 -1.7872 7.8854 -6.1657 H 1 <0> 0.0529 23 H4 -1.5824 6.7923 -3.9494 H 1 <0> 0.0611 24 H5 -0.1213 6.5261 -4.9306 H 1 <0> 0.0599 25 H6 -0.9765 4.2966 -5.5991 H 1 <0> 0.0607 26 H7 -2.4376 4.5629 -4.6180 H 1 <0> 0.0617 27 H8 -1.0339 4.7727 -2.5846 H 1 <0> 0.0626 28 H9 0.4272 4.5064 -3.5657 H 1 <0> 0.0612 29 H10 -0.4280 2.2770 -4.2343 H 1 <0> 0.0689 30 H11 -1.8891 2.5432 -3.2531 H 1 <0> 0.0654 31 H12 0.9552 2.4755 -2.0037 H 1 <0> 0.1067 32 H13 -1.7946 1.3787 -1.3351 H 1 <0> 0.1086 33 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.0738 34 H15 1.0099 1.4631 0.0003 H 1 <0> 0.0721 35 H16 -0.9010 2.6271 1.3865 H 1 <0> 0.1076 36 H17 -0.9264 -0.3411 2.0190 H 1 <0> 0.1072 37 H18 -1.1971 0.9935 4.2715 H 1 <0> 0.0703 38 H19 -1.9872 2.2737 3.3201 H 1 <0> 0.0645 39 H20 -3.7733 0.6837 2.6639 H 1 <0> 0.0615 40 H21 -2.9831 -0.5965 3.6153 H 1 <0> 0.0618 41 H22 -3.2542 0.7637 5.6708 H 1 <0> 0.0597 42 H23 -4.0443 2.0439 4.7194 H 1 <0> 0.0592 43 H24 -5.8304 0.4539 4.0632 H 1 <0> 0.0598 44 H25 -5.0402 -0.8263 5.0146 H 1 <0> 0.0599 45 H26 -5.3112 0.5339 7.0701 H 1 <0> 0.0556 46 H27 -6.1014 1.8141 6.1187 H 1 <0> 0.0554 47 H28 -7.8874 0.2241 5.4625 H 1 <0> 0.0584 48 H29 -7.0973 -1.0561 6.4139 H 1 <0> 0.0584 49 H30 -7.3683 0.3041 8.4694 H 1 <0> 0.0612 50 H31 -8.1584 1.5843 7.5180 H 1 <0> 0.0612 51 O2 -10.1118 0.0731 8.7720 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 1 32 12 39 1 33 12 40 1 34 13 14 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 43 1 39 14 44 1 40 15 16 1 41 15 45 1 42 15 46 1 43 16 17 1 44 16 47 1 45 16 48 1 46 17 18 1 47 17 49 1 48 17 50 1 49 18 19 2 50 18 51 1 @MOLECULE ZINC02384788 37 36 0 0 0 SMALL USER_CHARGES 2-(4-amino-4-carboxy-butanoyl)amino-4-methyl-pentanoic acid @ATOM 1 C1 -2.8449 4.4298 2.5315 C.3 1 <0> -0.1449 2 C2 -2.6940 3.6519 1.2227 C.3 1 <0> -0.0958 3 C3 -2.6122 4.6340 0.0523 C.3 1 <0> -0.1490 4 C4 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1045 5 C5 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0996 6 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0935 7 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4582 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6355 9 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.6973 10 C7 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5120 11 O2 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5351 12 C8 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1503 13 C9 -4.3135 -0.9602 -2.5825 C.3 1 <0> -0.1141 14 C10 -5.4628 -1.9702 -2.5826 C.3 1 <0> -0.0149 15 H2 -6.3208 -1.5443 -2.0624 H 1 <0> 0.1377 16 C11 -5.8469 -2.2940 -4.0034 C.2 1 <0> 0.4603 17 O3 -5.4491 -3.3113 -4.5198 O.co2 1 <0> -0.6189 18 H3 -1.9841 5.0847 2.6662 H 1 <0> 0.0549 19 H4 -3.7550 5.0286 2.4954 H 1 <0> 0.0496 20 H5 -2.9031 3.7301 3.3653 H 1 <0> 0.0509 21 H6 -3.5548 2.9969 1.0879 H 1 <0> 0.0644 22 H7 -2.5047 4.0798 -0.8802 H 1 <0> 0.0586 23 H8 -3.5223 5.2328 0.0162 H 1 <0> 0.0480 24 H9 -1.7514 5.2889 0.1870 H 1 <0> 0.0559 25 H10 -1.4355 2.1745 2.1577 H 1 <0> 0.0589 26 H11 -0.5495 3.4704 1.3187 H 1 <0> 0.0866 27 H12 -2.8387 0.7030 0.8562 H 1 <0> 0.3900 28 H13 -3.7211 -1.4123 -0.5613 H 1 <0> 0.0807 29 H14 -4.8922 -0.0795 -0.7036 H 1 <0> 0.0995 30 H15 -4.5991 -0.0849 -3.1659 H 1 <0> 0.1181 31 H16 -3.4279 -1.4177 -3.0236 H 1 <0> 0.0925 32 H17 -5.7971 -3.8565 -1.8287 H 1 <0> 0.4296 33 H18 -4.2410 -3.6124 -2.3623 H 1 <0> 0.4364 34 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7637 35 O5 -6.6310 -1.4524 -4.6951 O.co2 1 <0> -0.7055 36 N2 -5.0295 -3.1885 -1.8762 N.4 1 <0> -0.6271 37 H19 -4.7412 -2.9411 -0.9223 H 1 <0> 0.4208 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 34 1 19 9 10 am 20 9 27 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 15 1 30 14 16 1 31 14 36 1 32 16 17 2 33 16 35 1 34 32 36 1 35 33 36 1 36 36 37 1 @MOLECULE ZINC04096611 70 73 0 0 0 SMALL USER_CHARGES 17-(1,5-dimethylhex-4-enyl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -3.8970 5.8492 -3.4494 C.3 1 <0> -0.1544 2 C2 -4.7238 4.6846 -2.9007 C.3 1 <0> -0.0858 3 H1 -4.6982 3.8558 -3.6081 H 1 <0> 0.0775 4 C3 -6.1710 5.1376 -2.6979 C.3 1 <0> -0.1102 5 C4 -6.7950 5.4735 -4.0539 C.3 1 <0> -0.0952 6 C5 -8.2205 5.9197 -3.8542 C.2 1 <0> -0.1670 7 C6 -8.6186 7.0732 -4.3305 C.2 1 <0> -0.1354 8 C7 -7.6927 7.8928 -5.1919 C.3 1 <0> -0.1181 9 C8 -10.0026 7.5807 -4.0172 C.3 1 <0> -0.1186 10 C9 -4.1392 4.2305 -1.5617 C.3 1 <0> -0.0712 11 H2 -4.0983 5.0657 -0.8625 H 1 <0> 0.0709 12 C10 -4.9847 3.0726 -0.9693 C.3 1 <0> -0.1198 13 C11 -4.0072 1.8821 -0.7573 C.3 1 <0> -0.1166 14 C12 -2.6493 2.5778 -0.6337 C.3 1 <0> -0.0592 15 H3 -2.5428 3.0511 0.3424 H 1 <0> 0.0845 16 C13 -2.7520 3.6421 -1.7633 C.3 1 <0> -0.0522 17 C14 -1.5556 4.5560 -1.6401 C.3 1 <0> -0.1085 18 C15 -0.3083 3.7367 -2.0149 C.3 1 <0> -0.1127 19 C16 -0.1503 2.5076 -1.1226 C.3 1 <0> -0.0376 20 H4 0.0767 2.8895 -0.1272 H 1 <0> 0.0683 21 C17 -1.4406 1.7531 -0.9752 C.2 1 <0> -0.0756 22 C18 -1.5408 0.4489 -1.1370 C.2 1 <0> -0.1387 23 C19 -0.3629 -0.3576 -1.4701 C.2 1 <0> -0.1212 24 C20 0.8162 0.2134 -1.6516 C.2 1 <0> -0.1012 25 C21 1.0392 1.6868 -1.5330 C.3 1 <0> -0.0105 26 C22 2.2316 1.9531 -0.6090 C.3 1 <0> -0.1034 27 C23 3.4449 1.1650 -1.1065 C.3 1 <0> -0.1173 28 C24 3.1492 -0.3343 -1.0386 C.3 1 <0> 0.1083 29 H5 2.8645 -0.6030 -0.0213 H 1 <0> 0.0556 30 C25 2.0018 -0.6704 -1.9963 C.3 1 <0> -0.1151 31 O1 4.3159 -1.0678 -1.4165 O.3 1 <0> -0.5681 32 C26 1.4609 2.1818 -2.9180 C.3 1 <0> -0.1563 33 C27 -2.7108 2.9378 -3.1209 C.3 1 <0> -0.1478 34 H6 -2.8850 5.5064 -3.6652 H 1 <0> 0.0609 35 H7 -4.3571 6.2220 -4.3645 H 1 <0> 0.0539 36 H8 -3.8597 6.6487 -2.7095 H 1 <0> 0.0523 37 H9 -6.7394 4.3370 -2.2247 H 1 <0> 0.0640 38 H10 -6.1891 6.0218 -2.0606 H 1 <0> 0.0598 39 H11 -6.2266 6.2741 -4.5271 H 1 <0> 0.0728 40 H12 -6.7770 4.5894 -4.6911 H 1 <0> 0.0659 41 H13 -8.9139 5.2884 -3.3183 H 1 <0> 0.1057 42 H14 -7.3946 7.3089 -6.0627 H 1 <0> 0.0647 43 H15 -8.2060 8.7970 -5.5191 H 1 <0> 0.0591 44 H16 -6.8076 8.1653 -4.6169 H 1 <0> 0.0656 45 H17 -10.1144 7.6886 -2.9383 H 1 <0> 0.0644 46 H18 -10.1520 8.5482 -4.4965 H 1 <0> 0.0607 47 H19 -10.7424 6.8724 -4.3901 H 1 <0> 0.0635 48 H20 -5.7731 2.7900 -1.6669 H 1 <0> 0.0681 49 H21 -5.4183 3.3753 -0.0162 H 1 <0> 0.0626 50 H22 -4.0214 1.2127 -1.6174 H 1 <0> 0.0711 51 H23 -4.2477 1.3392 0.1568 H 1 <0> 0.0638 52 H24 -1.4682 4.9154 -0.6148 H 1 <0> 0.0617 53 H25 -1.6627 5.4000 -2.3215 H 1 <0> 0.0715 54 H26 0.5751 4.3668 -1.9117 H 1 <0> 0.0647 55 H27 -0.3937 3.4139 -3.0526 H 1 <0> 0.0754 56 H28 -2.5007 -0.0318 -1.0185 H 1 <0> 0.1154 57 H29 -0.4598 -1.4283 -1.5728 H 1 <0> 0.1126 58 H30 2.4634 3.0182 -0.6122 H 1 <0> 0.0742 59 H31 1.9836 1.6380 0.4046 H 1 <0> 0.0645 60 H32 3.6617 1.4456 -2.1372 H 1 <0> 0.0770 61 H33 4.3073 1.3933 -0.4802 H 1 <0> 0.0714 62 H34 1.7239 -1.7183 -1.8829 H 1 <0> 0.0712 63 H35 2.3139 -0.4820 -3.0235 H 1 <0> 0.0818 64 H36 4.2007 -2.0277 -1.3962 H 1 <0> 0.3785 65 H37 0.6705 1.9663 -3.6370 H 1 <0> 0.0557 66 H38 1.6359 3.2570 -2.8818 H 1 <0> 0.0661 67 H39 2.3766 1.6746 -3.2218 H 1 <0> 0.0588 68 H40 -1.8467 2.2745 -3.1601 H 1 <0> 0.0615 69 H41 -3.6222 2.3554 -3.2559 H 1 <0> 0.0549 70 H42 -2.6341 3.6817 -3.9139 H 1 <0> 0.0569 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 41 1 16 7 8 1 17 7 9 1 18 8 42 1 19 8 43 1 20 8 44 1 21 9 45 1 22 9 46 1 23 9 47 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 1 28 12 48 1 29 12 49 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 21 1 35 14 16 1 36 16 17 1 37 16 33 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 25 1 46 19 21 1 47 21 22 2 48 22 23 1 49 22 56 1 50 23 24 2 51 23 57 1 52 24 30 1 53 24 25 1 54 25 26 1 55 25 32 1 56 26 27 1 57 26 58 1 58 26 59 1 59 27 28 1 60 27 60 1 61 27 61 1 62 28 29 1 63 28 30 1 64 28 31 1 65 30 62 1 66 30 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE ZINC04545920 37 36 0 0 0 SMALL USER_CHARGES 2-(4-amino-4-carboxy-butanoyl)amino-4-methyl-pentanoic acid @ATOM 1 C1 -0.2769 -0.8071 -2.8585 C.3 1 <0> -0.1488 2 C2 -1.3910 -0.1168 -2.0690 C.3 1 <0> -0.0946 3 C3 -2.7502 -0.5323 -2.6353 C.3 1 <0> -0.1453 4 C4 -1.3040 -0.5285 -0.5980 C.3 1 <0> -0.1051 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0999 6 H1 0.8431 -0.3527 -0.5974 H 1 <0> 0.0925 7 C6 0.1462 -0.5123 1.4134 C.2 1 <0> 0.4559 8 O1 0.2243 0.2690 2.3318 O.co2 1 <0> -0.6302 9 N1 -0.0178 1.4608 0.0101 N.am 1 <0> -0.6975 10 C7 1.1401 2.1505 0.0027 C.2 1 <0> 0.5116 11 O2 2.1985 1.5584 -0.0106 O.2 1 <0> -0.5356 12 C8 1.1197 3.6573 0.0110 C.3 1 <0> -0.1494 13 C9 2.5551 4.1869 0.0001 C.3 1 <0> -0.1097 14 C10 2.5343 5.7167 0.0086 C.3 1 <0> -0.0164 15 H2 1.9481 6.0675 0.8579 H 1 <0> 0.1396 16 C11 3.9439 6.2376 0.1217 C.2 1 <0> 0.4573 17 O3 4.5263 6.6237 -0.8640 O.co2 1 <0> -0.6228 18 H3 0.6914 -0.5111 -2.4550 H 1 <0> 0.0583 19 H4 -0.3896 -1.8881 -2.7765 H 1 <0> 0.0566 20 H5 -0.3389 -0.5138 -3.9065 H 1 <0> 0.0466 21 H6 -1.2783 0.9642 -2.1510 H 1 <0> 0.0628 22 H7 -3.5439 -0.0406 -2.0729 H 1 <0> 0.0514 23 H8 -2.8122 -0.2390 -3.6833 H 1 <0> 0.0487 24 H9 -2.8629 -1.6134 -2.5533 H 1 <0> 0.0554 25 H10 -1.3275 -1.6157 -0.5230 H 1 <0> 0.0869 26 H11 -2.1490 -0.1083 -0.0525 H 1 <0> 0.0596 27 H12 -0.8643 1.9343 0.0167 H 1 <0> 0.3898 28 H13 0.5925 4.0184 -0.8721 H 1 <0> 0.0762 29 H14 0.6095 4.0088 0.9078 H 1 <0> 0.1034 30 H15 3.0822 3.8258 0.8832 H 1 <0> 0.1207 31 H16 3.0652 3.8354 -0.8966 H 1 <0> 0.0892 32 H17 2.4561 5.8931 -2.0411 H 1 <0> 0.4339 33 H18 0.9641 5.9229 -1.3069 H 1 <0> 0.4177 34 O4 0.1878 -1.8328 1.6503 O.co2 1 <0> -0.7653 35 O5 4.5524 6.2727 1.3176 O.co2 1 <0> -0.7011 36 N2 1.9327 6.2301 -1.2348 N.4 1 <0> -0.6257 37 H19 1.9587 7.2564 -1.2236 H 1 <0> 0.4331 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 34 1 19 9 10 am 20 9 27 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 15 1 30 14 16 1 31 14 36 1 32 16 17 2 33 16 35 1 34 32 36 1 35 33 36 1 36 36 37 1 @MOLECULE ZINC04545921 37 36 0 0 0 SMALL USER_CHARGES 2-(4-amino-4-carboxy-butanoyl)amino-4-methyl-pentanoic acid @ATOM 1 C1 -2.8449 4.4298 2.5315 C.3 1 <0> -0.1453 2 C2 -2.6940 3.6519 1.2227 C.3 1 <0> -0.0945 3 C3 -2.6122 4.6340 0.0523 C.3 1 <0> -0.1489 4 C4 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1051 5 C5 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0999 6 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0928 7 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4558 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6302 9 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.6973 10 C7 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5117 11 O2 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5349 12 C8 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1499 13 C9 -4.3135 -0.9602 -2.5825 C.3 1 <0> -0.1134 14 C10 -5.4628 -1.9702 -2.5826 C.3 1 <0> -0.0158 15 H2 -5.2130 -2.8049 -1.9277 H 1 <0> 0.1395 16 C11 -5.6840 -2.4795 -3.9836 C.2 1 <0> 0.4601 17 O3 -6.5787 -2.0259 -4.6571 O.co2 1 <0> -0.6221 18 H3 -1.9841 5.0847 2.6662 H 1 <0> 0.0554 19 H4 -3.7550 5.0286 2.4954 H 1 <0> 0.0488 20 H5 -2.9031 3.7301 3.3653 H 1 <0> 0.0514 21 H6 -3.5548 2.9969 1.0879 H 1 <0> 0.0628 22 H7 -2.5047 4.0798 -0.8802 H 1 <0> 0.0583 23 H8 -3.5223 5.2328 0.0162 H 1 <0> 0.0467 24 H9 -1.7514 5.2889 0.1870 H 1 <0> 0.0566 25 H10 -1.4355 2.1745 2.1577 H 1 <0> 0.0596 26 H11 -0.5495 3.4704 1.3187 H 1 <0> 0.0869 27 H12 -2.8387 0.7030 0.8562 H 1 <0> 0.3899 28 H13 -3.7211 -1.4123 -0.5613 H 1 <0> 0.1042 29 H14 -4.8922 -0.0795 -0.7036 H 1 <0> 0.0756 30 H15 -4.5991 -0.0849 -3.1659 H 1 <0> 0.0898 31 H16 -3.4279 -1.4177 -3.0236 H 1 <0> 0.1208 32 H17 -6.9403 -0.5405 -2.6904 H 1 <0> 0.4341 33 H18 -7.4457 -1.9803 -2.0290 H 1 <0> 0.4301 34 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7651 35 O5 -4.8870 -3.4371 -4.4832 O.co2 1 <0> -0.7011 36 N2 -6.6796 -1.3107 -2.0767 N.4 1 <0> -0.6263 37 H19 -6.4975 -0.9423 -1.1357 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 34 1 19 9 10 am 20 9 27 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 15 1 30 14 16 1 31 14 36 1 32 16 17 2 33 16 35 1 34 32 36 1 35 33 36 1 36 36 37 1 @MOLECULE ZINC04545922 37 36 0 0 0 SMALL USER_CHARGES 2-(4-amino-4-carboxy-butanoyl)amino-4-methyl-pentanoic acid @ATOM 1 C1 -2.7273 -0.5218 -4.5117 C.3 1 <0> -0.1488 2 C2 -1.1993 -0.5874 -4.4680 C.3 1 <0> -0.0960 3 C3 -0.7003 -1.5680 -5.5312 C.3 1 <0> -0.1448 4 C4 -0.6211 0.8020 -4.7442 C.3 1 <0> -0.1044 5 C5 -0.9997 1.7480 -3.6028 C.3 1 <0> 0.0997 6 H1 -2.0822 1.7483 -3.4751 H 1 <0> 0.0931 7 C6 -0.5321 3.1427 -3.9303 C.2 1 <0> 0.4583 8 O1 0.2534 3.7029 -3.2030 O.co2 1 <0> -0.6354 9 N1 -0.3618 1.2975 -2.3633 N.am 1 <0> -0.6973 10 C7 -0.9026 1.6196 -1.1715 C.2 1 <0> 0.5121 11 O2 -1.9172 2.2823 -1.1252 O.2 1 <0> -0.5351 12 C8 -0.2464 1.1563 0.1036 C.3 1 <0> -0.1503 13 C9 -1.0553 1.6536 1.3033 C.3 1 <0> -0.1141 14 C10 -0.3891 1.1831 2.5978 C.3 1 <0> -0.0148 15 H2 -0.2704 0.0999 2.5725 H 1 <0> 0.1377 16 C11 -1.2497 1.5669 3.7739 C.2 1 <0> 0.4603 17 O3 -0.9763 2.5447 4.4290 O.co2 1 <0> -0.6189 18 H3 -3.0484 -0.1839 -5.4970 H 1 <0> 0.0558 19 H4 -3.1392 -1.5116 -4.3150 H 1 <0> 0.0480 20 H5 -3.0828 0.1768 -3.7543 H 1 <0> 0.0584 21 H6 -0.8782 -0.9253 -3.4828 H 1 <0> 0.0646 22 H7 -1.1171 -2.5564 -5.3380 H 1 <0> 0.0496 23 H8 -1.0162 -1.2268 -6.5170 H 1 <0> 0.0548 24 H9 0.3879 -1.6193 -5.4959 H 1 <0> 0.0509 25 H10 -1.0251 1.1839 -5.6817 H 1 <0> 0.0866 26 H11 0.4645 0.7360 -4.8164 H 1 <0> 0.0589 27 H12 0.4497 0.7675 -2.4003 H 1 <0> 0.3900 28 H13 -0.2081 0.0670 0.1175 H 1 <0> 0.0995 29 H14 0.7662 1.5561 0.1572 H 1 <0> 0.0807 30 H15 -1.0935 2.7428 1.2894 H 1 <0> 0.0925 31 H16 -2.0679 1.2537 1.2497 H 1 <0> 0.1181 32 H17 0.8464 2.8225 2.7541 H 1 <0> 0.4364 33 H18 1.4169 1.4738 3.5424 H 1 <0> 0.4296 34 O4 -0.9882 3.7625 -5.0301 O.co2 1 <0> -0.7638 35 O5 -2.3199 0.8225 4.0936 O.co2 1 <0> -0.7055 36 N2 0.9404 1.8093 2.7069 N.4 1 <0> -0.6272 37 H19 1.4984 1.5626 1.8811 H 1 <0> 0.4208 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 34 1 19 9 10 am 20 9 27 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 15 1 30 14 16 1 31 14 36 1 32 16 17 2 33 16 35 1 34 32 36 1 35 33 36 1 36 36 37 1 @MOLECULE ZINC12446789 27 29 0 0 0 SMALL USER_CHARGES 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione @ATOM 1 C1 -2.3028 4.3892 -0.4509 C.3 1 <0> -0.1060 2 C2 -1.0997 3.5138 -0.2117 C.ar 1 <0> -0.1240 3 C3 -1.2772 2.1773 -0.0318 C.ar 1 <0> -0.0370 4 C4 -0.1586 1.3548 0.1979 C.ar 1 <0> -0.0100 5 C5 1.1734 1.9644 0.2255 C.ar 1 <0> 0.1697 6 C6 1.2878 3.3505 0.0270 C.ar 1 <0> -0.1175 7 C7 0.1668 4.0926 -0.1853 C.ar 1 <0> -0.0431 8 C8 0.2994 5.5788 -0.3967 C.3 1 <0> -0.1158 9 N1 2.2451 1.1942 0.4372 N.ar 1 <0> -0.4874 10 C9 2.0872 -0.1019 0.6182 C.ar 1 <0> 0.3835 11 C10 0.7974 -0.6877 0.5903 C.ar 1 <0> -0.0455 12 N2 -0.2814 0.0407 0.3843 N.ar 1 <0> -0.3447 13 C11 0.6950 -2.1513 0.8010 C.2 1 <0> 0.5800 14 O1 -0.3846 -2.7089 0.7873 O.2 1 <0> -0.5230 15 N3 1.8320 -2.8490 1.0080 N.am 1 <0> -0.6972 16 H1 1.7887 -3.9365 1.1674 H 1 <0> 0.4245 17 C12 3.0287 -2.2426 1.0245 C.2 1 <0> 0.6547 18 O2 4.0195 -2.9203 1.2158 O.3 1 <0> -0.5862 19 N4 3.1820 -0.9216 0.8398 N.2 1 <0> -0.6403 20 H2 -3.2133 3.7721 -0.4397 H 1 <0> 0.0622 21 H3 -2.2074 4.8843 -1.4285 H 1 <0> 0.0653 22 H4 -2.3658 5.1502 0.3409 H 1 <0> 0.0654 23 H5 -2.2691 1.7512 -0.0612 H 1 <0> 0.1305 24 H6 2.2584 3.8238 0.0431 H 1 <0> 0.1345 25 H7 1.3607 5.8633 -0.3445 H 1 <0> 0.0662 26 H8 -0.2620 6.1118 0.3848 H 1 <0> 0.0706 27 H9 -0.1037 5.8460 -1.3847 H 1 <0> 0.0706 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 12 ar 10 4 5 ar 11 5 6 ar 12 5 9 ar 13 6 7 ar 14 6 24 1 15 7 8 1 16 8 25 1 17 8 26 1 18 8 27 1 19 9 10 ar 20 10 19 1 21 10 11 ar 22 11 12 ar 23 11 13 1 24 13 14 2 25 13 15 am 26 15 16 1 27 15 17 1 28 17 18 1 29 17 19 2 @MOLECULE ZINC17819771 17 18 0 0 0 SMALL USER_CHARGES 2-amino-3H-pteridin-4-one @ATOM 1 C1 -4.6552 5.0086 0.0528 C.ar 1 <0> 0.0072 2 C2 -3.4335 5.6748 0.0511 C.ar 1 <0> 0.1310 3 N1 -2.2999 5.0020 0.0411 N.ar 1 <0> -0.4491 4 C3 -2.3243 3.6686 0.0330 C.ar 1 <0> 0.3664 5 C4 -3.5689 2.9981 0.0353 C.ar 1 <0> -0.0767 6 N2 -4.6994 3.6914 0.0449 N.ar 1 <0> -0.3587 7 C5 -3.5626 1.5251 0.0272 C.2 1 <0> 0.5841 8 O1 -4.6001 0.8892 0.0283 O.2 1 <0> -0.4784 9 N3 -2.3595 0.9057 0.0182 N.am 1 <0> -0.6795 10 H1 -2.3066 -0.1930 0.0120 H 1 <0> 0.4461 11 C6 -1.2073 1.6349 0.0167 C.2 1 <0> 0.6719 12 N4 -1.1895 2.9450 0.0290 N.2 1 <0> -0.5881 13 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8387 14 H2 -5.5744 5.5754 0.0606 H 1 <0> 0.1800 15 H3 -3.4139 6.7546 0.0576 H 1 <0> 0.1830 16 H4 0.9340 1.5287 0.0060 H 1 <0> 0.4594 17 H5 0.0038 -0.1341 0.0014 H 1 <0> 0.4399 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 2 12 7 9 am 13 9 10 1 14 9 11 1 15 11 12 2 16 11 13 1 17 13 16 1 18 13 17 1 @MOLECULE ZINC05822376 78 81 0 0 0 SMALL USER_CHARGES 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1580 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0844 3 H1 -0.7436 2.6691 1.2728 H 1 <0> 0.0750 4 C3 0.0111 1.0724 2.5063 C.3 1 <0> -0.1007 5 C4 1.4049 1.7011 2.5609 C.3 1 <0> -0.1409 6 C5 2.1338 1.2019 3.7818 C.2 1 <0> 0.5036 7 O1 1.5918 0.4202 4.5342 O.2 1 <0> -0.5429 8 N1 3.3879 1.6241 4.0375 N.am 1 <0> -0.7252 9 C6 4.0965 1.1388 5.2244 C.3 1 <0> 0.1341 10 C7 5.4902 1.7675 5.2789 C.3 1 <0> -0.6908 11 S1 6.3676 1.1666 6.7485 S.o2 1 <0> 2.6438 12 O2 5.7510 1.6689 7.9261 O.2 1 <0> -1.0489 13 O3 6.6539 -0.2188 6.6152 O.2 1 <0> -1.0489 14 C8 -2.1642 1.0497 1.2777 C.3 1 <0> -0.0704 15 H2 -2.1642 -0.0402 1.2621 H 1 <0> 0.0708 16 C9 -2.9184 1.5686 2.5273 C.3 1 <0> -0.1203 17 C10 -4.1645 2.3320 2.0013 C.3 1 <0> -0.1159 18 C11 -4.3915 1.7077 0.6201 C.3 1 <0> -0.0759 19 H3 -4.8379 0.7183 0.7191 H 1 <0> 0.0808 20 C12 -2.9386 1.5972 0.0834 C.3 1 <0> -0.0564 21 C13 -2.9777 0.7260 -1.1566 C.3 1 <0> -0.1064 22 C14 -3.8111 1.4711 -2.2129 C.3 1 <0> -0.1198 23 C15 -5.2117 1.7826 -1.6971 C.3 1 <0> -0.0677 24 H4 -5.7421 0.8454 -1.5285 H 1 <0> 0.0839 25 C16 -5.1666 2.5563 -0.3702 C.3 1 <0> -0.0661 26 H5 -4.6573 3.5089 -0.5165 H 1 <0> 0.0899 27 C17 -6.5952 2.7828 0.1265 C.3 1 <0> 0.1110 28 H6 -6.5698 3.3252 1.0716 H 1 <0> 0.0534 29 C18 -7.3711 3.5990 -0.9094 C.3 1 <0> -0.1497 30 C19 -7.4086 2.8387 -2.2365 C.3 1 <0> -0.0631 31 H7 -7.9591 3.4218 -2.9748 H 1 <0> 0.0620 32 C20 -5.9795 2.6059 -2.7322 C.3 1 <0> -0.0490 33 C21 -6.0187 1.8469 -4.0603 C.3 1 <0> -0.1071 34 C22 -6.7117 0.4983 -3.8556 C.3 1 <0> -0.1521 35 C23 -8.1401 0.7289 -3.3583 C.3 1 <0> 0.1054 36 H8 -8.6919 1.3118 -4.0957 H 1 <0> 0.0424 37 C24 -8.1017 1.4900 -2.0316 C.3 1 <0> -0.1373 38 O4 -8.7867 -0.5309 -3.1661 O.3 1 <0> -0.5682 39 C25 -5.2811 3.9522 -2.9339 C.3 1 <0> -0.1494 40 O5 -7.2386 1.5213 0.3182 O.3 1 <0> -0.5496 41 C26 -2.4141 2.9880 -0.2792 C.3 1 <0> -0.1571 42 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0538 43 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0530 44 H11 -0.5399 1.4469 -0.8751 H 1 <0> 0.0644 45 H12 -0.5471 1.3483 3.4009 H 1 <0> 0.0720 46 H13 0.1037 -0.0125 2.4560 H 1 <0> 0.0684 47 H14 1.9632 1.4252 1.6663 H 1 <0> 0.0921 48 H15 1.3124 2.7860 2.6112 H 1 <0> 0.0895 49 H16 3.8214 2.2493 3.4357 H 1 <0> 0.3997 50 H17 3.5382 1.4147 6.1189 H 1 <0> 0.0755 51 H18 4.1890 0.0539 5.1740 H 1 <0> 0.0755 52 H19 6.0485 1.4917 4.3843 H 1 <0> 0.1122 53 H20 5.3977 2.8524 5.3292 H 1 <0> 0.1121 54 H21 -3.2289 0.7307 3.1516 H 1 <0> 0.0618 55 H22 -2.2791 2.2432 3.0968 H 1 <0> 0.0661 56 H23 -5.0243 2.1593 2.6486 H 1 <0> 0.0599 57 H24 -3.9558 3.3984 1.9160 H 1 <0> 0.0622 58 H25 -1.9659 0.5647 -1.5286 H 1 <0> 0.0663 59 H26 -3.4447 -0.2308 -0.9230 H 1 <0> 0.0605 60 H27 -3.3097 2.4043 -2.4695 H 1 <0> 0.0669 61 H28 -3.8906 0.8518 -3.1063 H 1 <0> 0.0588 62 H29 -6.8799 4.5609 -1.0558 H 1 <0> 0.0745 63 H30 -8.3891 3.7613 -0.5550 H 1 <0> 0.0628 64 H31 -6.5706 2.4311 -4.7966 H 1 <0> 0.0584 65 H32 -5.0013 1.6827 -4.4152 H 1 <0> 0.0685 66 H33 -6.7392 -0.0432 -4.8011 H 1 <0> 0.0577 67 H34 -6.1602 -0.0854 -3.1186 H 1 <0> 0.0759 68 H35 -9.1194 1.6546 -1.6777 H 1 <0> 0.0556 69 H36 -7.5505 0.9067 -1.2940 H 1 <0> 0.1290 70 H37 -8.8469 -1.0684 -3.9677 H 1 <0> 0.3736 71 H38 -4.2632 3.7844 -3.2859 H 1 <0> 0.0584 72 H39 -5.8287 4.5387 -3.6717 H 1 <0> 0.0509 73 H40 -5.2539 4.4928 -1.9877 H 1 <0> 0.0603 74 H41 -8.1505 1.5887 0.6330 H 1 <0> 0.3734 75 H42 -1.3630 2.9184 -0.5593 H 1 <0> 0.0642 76 H43 -2.9876 3.3857 -1.1165 H 1 <0> 0.0597 77 H44 -2.5181 3.6509 0.5798 H 1 <0> 0.0547 78 O6 7.7265 1.8504 6.6996 O.3 1 <0> -1.0822 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 45 1 10 4 46 1 11 5 6 1 12 5 47 1 13 5 48 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 49 1 18 9 10 1 19 9 50 1 20 9 51 1 21 10 11 1 22 10 52 1 23 10 53 1 24 11 12 2 25 11 13 2 26 11 78 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 54 1 32 16 55 1 33 17 18 1 34 17 56 1 35 17 57 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 41 1 41 21 22 1 42 21 58 1 43 21 59 1 44 22 23 1 45 22 60 1 46 22 61 1 47 23 24 1 48 23 32 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 29 1 54 27 40 1 55 29 30 1 56 29 62 1 57 29 63 1 58 30 31 1 59 30 37 1 60 30 32 1 61 32 33 1 62 32 39 1 63 33 34 1 64 33 64 1 65 33 65 1 66 34 35 1 67 34 66 1 68 34 67 1 69 35 36 1 70 35 37 1 71 35 38 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 40 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @MOLECULE ZINC03995571 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0266 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.5798 3 S1 -1.6997 -0.6320 0.0149 S.o 1 <0> 1.4657 4 O1 -2.3527 -0.1110 -1.1965 O.2 1 <0> -0.9942 5 O2 -1.6181 -2.0822 -0.2203 O.3 1 <0> -0.9828 6 N1 1.3595 2.0342 0.0000 N.4 1 <0> -0.6390 7 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1274 8 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1325 9 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0728 10 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0950 11 H5 1.3458 3.0431 0.0056 H 1 <0> 0.4226 12 H6 1.8475 1.7000 0.8174 H 1 <0> 0.4264 13 H7 1.8318 1.7088 -0.8301 H 1 <0> 0.4269 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE ZINC04545927 27 26 0 0 0 SMALL USER_CHARGES (2,3,4,5-tetrahydroxy-6-oxo-hexoxy)phosphonic acid @ATOM 1 C1 -5.6045 2.5579 -2.4560 C.3 1 <0> 0.1058 2 C2 -4.2693 1.8110 -2.4664 C.3 1 <0> 0.0784 3 H1 -3.7055 2.0869 -3.3576 H 1 <0> 0.0983 4 C3 -3.4661 2.1847 -1.2189 C.3 1 <0> 0.0537 5 H2 -4.0299 1.9088 -0.3277 H 1 <0> 0.1017 6 C4 -2.1309 1.4378 -1.2293 C.3 1 <0> 0.0599 7 H3 -1.5672 1.7137 -2.1205 H 1 <0> 0.1041 8 C5 -1.3278 1.8115 0.0182 C.3 1 <0> 0.0254 9 H4 -1.8450 1.5584 0.8358 H 1 <0> 0.1156 10 C6 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3201 11 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4553 12 O2 -1.0857 3.2198 0.0247 O.3 1 <0> -0.5211 13 O3 -2.3729 0.0295 -1.2358 O.3 1 <0> -0.5290 14 O4 -3.2241 3.5931 -1.2124 O.3 1 <0> -0.5296 15 O5 -4.5113 0.4027 -2.4729 O.3 1 <0> -0.5326 16 O6 -6.3040 2.3002 -3.6752 O.3 1 <0> -0.7528 17 P1 -7.7494 2.9273 -4.0063 P.3 1 <0> 2.1346 18 O7 -8.6953 2.5873 -2.9199 O.2 1 <0> -1.1671 19 H5 -6.2054 2.2163 -1.6132 H 1 <0> 0.0329 20 H6 -5.4214 3.6283 -2.3615 H 1 <0> 0.0475 21 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1050 22 H8 -0.5874 3.5368 -0.7410 H 1 <0> 0.3768 23 H9 -2.8712 -0.2875 -0.4701 H 1 <0> 0.3750 24 H10 -2.7258 3.9100 -1.9781 H 1 <0> 0.3728 25 H11 -5.0096 0.0857 -1.7072 H 1 <0> 0.3623 26 O8 -7.6249 4.5278 -4.1281 O.3 1 <0> -1.2017 27 O9 -8.2904 2.3237 -5.3973 O.3 1 <0> -1.1807 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 21 1 19 12 22 1 20 13 23 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC05766454 72 74 0 0 0 SMALL USER_CHARGES 3-[2-[1-(1,5-dimethylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol @ATOM 1 C1 -6.1519 4.5014 -4.7446 C.3 1 <0> -0.1351 2 C2 -5.0822 3.8415 -5.5760 C.2 1 <0> -0.1095 3 C3 -3.9967 3.4103 -4.9638 C.2 1 <0> -0.0962 4 C4 -2.8615 2.7226 -5.6648 C.3 1 <0> -0.1114 5 C5 -2.9383 2.9815 -7.1709 C.3 1 <0> 0.1048 6 H1 -2.7029 4.0260 -7.3753 H 1 <0> 0.0582 7 C6 -4.3631 2.6719 -7.6463 C.3 1 <0> -0.1133 8 C7 -5.3108 3.7171 -7.0543 C.3 1 <0> -0.0808 9 O1 -2.0104 2.1343 -7.8515 O.3 1 <0> -0.5659 10 C8 -3.8957 3.6084 -3.5161 C.2 1 <0> -0.1298 11 C9 -2.7596 3.2785 -2.8678 C.2 1 <0> -0.1077 12 C10 -2.6958 3.3731 -1.4075 C.2 1 <0> -0.0780 13 C11 -3.7181 3.8799 -0.7102 C.2 1 <0> -0.1494 14 C12 -3.7862 4.0099 0.7803 C.3 1 <0> -0.0849 15 C13 -2.4815 3.5780 1.4691 C.3 1 <0> -0.1087 16 C14 -1.9643 2.3730 0.7095 C.3 1 <0> -0.0540 17 C15 -1.4920 2.8961 -0.6752 C.3 1 <0> -0.0547 18 H2 -0.7896 3.7188 -0.5413 H 1 <0> 0.0795 19 C16 -0.7611 1.6736 -1.2315 C.3 1 <0> -0.1117 20 C17 0.0304 1.1567 0.0029 C.3 1 <0> -0.1198 21 C18 -0.7244 1.6744 1.2547 C.3 1 <0> -0.0711 22 H3 -0.1031 2.3803 1.8059 H 1 <0> 0.0710 23 C19 -1.1261 0.5039 2.1543 C.3 1 <0> -0.0835 24 H4 -1.7561 -0.1862 1.5930 H 1 <0> 0.0749 25 C20 -1.9001 1.0324 3.3636 C.3 1 <0> -0.1559 26 C21 0.1304 -0.2265 2.6324 C.3 1 <0> -0.1167 27 C22 -0.2738 -1.4689 3.4288 C.3 1 <0> -0.1220 28 C23 0.9827 -2.1993 3.9069 C.3 1 <0> -0.1150 29 C24 0.5785 -3.4416 4.7032 C.3 1 <0> -0.0983 30 C25 1.8305 -4.2388 5.0748 C.3 1 <0> -0.1490 31 C26 -0.1515 -3.0149 5.9783 C.3 1 <0> -0.1493 32 C27 -3.0922 1.3565 0.5216 C.3 1 <0> -0.1516 33 H5 -5.8862 4.4328 -3.6897 H 1 <0> 0.0729 34 H6 -6.2388 5.5498 -5.0300 H 1 <0> 0.0677 35 H7 -7.1044 3.9989 -4.9128 H 1 <0> 0.0663 36 H8 -1.9154 3.1038 -5.2804 H 1 <0> 0.0739 37 H9 -2.9188 1.6500 -5.4792 H 1 <0> 0.0824 38 H10 -4.4036 2.7156 -8.7347 H 1 <0> 0.0754 39 H11 -4.6550 1.6784 -7.3058 H 1 <0> 0.0718 40 H12 -5.1318 4.6797 -7.5332 H 1 <0> 0.0786 41 H13 -6.3420 3.4127 -7.2337 H 1 <0> 0.0807 42 H14 -1.0897 2.2670 -7.5872 H 1 <0> 0.3786 43 H15 -4.7307 4.0186 -2.9676 H 1 <0> 0.1276 44 H16 -1.8970 2.9448 -3.4255 H 1 <0> 0.1167 45 H17 -4.5681 4.2340 -1.2745 H 1 <0> 0.1013 46 H18 -4.6026 3.3904 1.1513 H 1 <0> 0.0747 47 H19 -3.9906 5.0503 1.0330 H 1 <0> 0.0705 48 H20 -2.6795 3.3078 2.5064 H 1 <0> 0.0715 49 H21 -1.7521 4.3868 1.4263 H 1 <0> 0.0635 50 H22 -0.0813 1.9616 -2.0334 H 1 <0> 0.0622 51 H23 -1.4716 0.9227 -1.5770 H 1 <0> 0.0691 52 H24 0.0529 0.0669 0.0036 H 1 <0> 0.0672 53 H25 1.0462 1.5517 -0.0116 H 1 <0> 0.0621 54 H26 -2.1863 0.1985 4.0046 H 1 <0> 0.0538 55 H27 -1.2701 1.7224 3.9249 H 1 <0> 0.0520 56 H28 -2.7953 1.5527 3.0230 H 1 <0> 0.0630 57 H29 0.7269 -0.5256 1.7706 H 1 <0> 0.0623 58 H30 0.7169 0.4372 3.2676 H 1 <0> 0.0589 59 H31 -0.8703 -1.1698 4.2906 H 1 <0> 0.0659 60 H32 -0.8604 -2.1326 2.7936 H 1 <0> 0.0584 61 H33 1.5793 -2.4983 3.0451 H 1 <0> 0.0595 62 H34 1.5693 -1.5355 4.5421 H 1 <0> 0.0602 63 H35 -0.0812 -4.0627 4.0974 H 1 <0> 0.0676 64 H36 2.4902 -3.6177 5.6806 H 1 <0> 0.0535 65 H37 1.5425 -5.1239 5.6422 H 1 <0> 0.0534 66 H38 2.3505 -4.5428 4.1664 H 1 <0> 0.0533 67 H39 0.5083 -2.3937 6.5841 H 1 <0> 0.0531 68 H40 -1.0434 -2.4469 5.7136 H 1 <0> 0.0561 69 H41 -0.4394 -3.8999 6.5457 H 1 <0> 0.0520 70 H42 -2.7389 0.5320 -0.0976 H 1 <0> 0.0539 71 H43 -3.4021 0.9737 1.4940 H 1 <0> 0.0608 72 H44 -3.9393 1.8396 0.0346 H 1 <0> 0.0624 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 36 1 11 4 37 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 38 1 17 7 39 1 18 8 40 1 19 8 41 1 20 9 42 1 21 10 11 2 22 10 43 1 23 11 12 1 24 11 44 1 25 12 17 1 26 12 13 2 27 13 14 1 28 13 45 1 29 14 15 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 21 1 36 16 17 1 37 16 32 1 38 17 18 1 39 17 19 1 40 19 20 1 41 19 50 1 42 19 51 1 43 20 21 1 44 20 52 1 45 20 53 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 27 1 55 26 57 1 56 26 58 1 57 27 28 1 58 27 59 1 59 27 60 1 60 28 29 1 61 28 61 1 62 28 62 1 63 29 30 1 64 29 31 1 65 29 63 1 66 30 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC04545928 27 26 0 0 0 SMALL USER_CHARGES (2,3,4,5-tetrahydroxy-6-oxo-hexoxy)phosphonic acid @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1088 2 C2 1.4181 1.9544 -0.0010 C.3 1 <0> 0.0762 3 H1 1.9710 1.5226 0.8333 H 1 <0> 0.1120 4 C3 1.4004 3.4784 0.1331 C.3 1 <0> 0.0517 5 H2 0.9993 3.7526 1.1088 H 1 <0> 0.1100 6 C4 2.8253 4.0188 -0.0027 C.3 1 <0> 0.0599 7 H3 3.2265 3.7445 -0.9784 H 1 <0> 0.1116 8 C5 2.8077 5.5428 0.1314 C.3 1 <0> 0.0257 9 H4 2.4397 5.7944 1.0265 H 1 <0> 0.1160 10 C6 4.2112 6.0752 -0.0024 C.2 1 <0> 0.3204 11 O1 4.4803 6.8530 -0.8860 O.2 1 <0> -0.4547 12 O2 1.9863 6.1019 -0.8957 O.3 1 <0> -0.5205 13 O3 3.6467 3.4598 1.0244 O.3 1 <0> -0.5417 14 O4 0.5790 4.0374 -0.8940 O.3 1 <0> -0.5308 15 O5 2.0503 1.5916 -1.2301 O.3 1 <0> -0.5460 16 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7531 17 P1 -1.3361 -0.8992 0.0100 P.3 1 <0> 2.1345 18 O7 -2.2020 -0.5022 -1.1227 O.2 1 <0> -1.1661 19 H5 -0.5445 1.7859 -0.8732 H 1 <0> 0.0422 20 H6 -0.5275 1.7763 0.9067 H 1 <0> 0.0382 21 H7 4.9764 5.7610 0.6921 H 1 <0> 0.1049 22 H8 2.2846 5.8978 -1.7926 H 1 <0> 0.3766 23 H9 3.3484 3.6639 1.9213 H 1 <0> 0.3787 24 H10 0.8774 3.8333 -1.7909 H 1 <0> 0.3674 25 H11 1.6109 1.9422 -2.0169 H 1 <0> 0.3611 26 O8 -0.9428 -2.4537 -0.1344 O.3 1 <0> -1.1805 27 O9 -2.1257 -0.6718 1.3945 O.3 1 <0> -1.2024 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 21 1 19 12 22 1 20 13 23 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC03649921 23 22 0 0 0 SMALL USER_CHARGES 3-hydroxy-5-methyl-hexanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1451 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0948 3 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1497 4 C4 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1480 5 C5 -0.8659 3.5427 1.2174 C.3 1 <0> 0.1231 6 H1 0.1191 3.9874 1.0751 H 1 <0> 0.0983 7 C6 -1.4687 4.0477 2.5298 C.3 1 <0> -0.1932 8 C7 -1.4844 5.5546 2.5284 C.2 1 <0> 0.4594 9 O1 -1.0572 6.1623 1.5755 O.co2 1 <0> -0.6254 10 O2 -1.7164 3.9109 0.1297 O.3 1 <0> -0.5454 11 H2 0.5293 -0.3651 0.8851 H 1 <0> 0.0505 12 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.0503 13 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0499 14 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0757 15 H6 1.4019 3.1452 0.0056 H 1 <0> 0.0629 16 H7 1.9439 1.6943 0.8826 H 1 <0> 0.0499 17 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.0487 18 H9 -1.7269 1.5708 1.3222 H 1 <0> 0.0594 19 H10 -0.1596 1.7338 2.1500 H 1 <0> 0.0659 20 H11 -2.4878 3.6738 2.6291 H 1 <0> 0.0640 21 H12 -0.8678 3.6914 3.3665 H 1 <0> 0.0693 22 H13 -2.6112 3.5494 0.1904 H 1 <0> 0.3572 23 O3 -1.9730 6.2217 3.5858 O.co2 1 <0> -0.7831 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 1 18 7 20 1 19 7 21 1 20 8 9 2 21 8 23 1 22 10 22 1 @MOLECULE ZINC33342870 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0693 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1851 3 C3 -1.1812 -0.6001 0.0048 C.2 1 <0> 0.0822 4 N1 -1.2787 -2.0017 0.0455 N.am 1 <0> -0.5498 5 C4 -0.2020 -2.9825 -0.2497 C.3 1 <0> 0.1212 6 H1 -0.0655 -3.2308 -1.3022 H 1 <0> 0.1377 7 C5 -1.0235 -3.9746 0.5453 C.3 1 <0> 0.1249 8 H2 -1.2065 -4.9161 0.0274 H 1 <0> 0.1469 9 C6 -2.1252 -2.9627 0.3856 C.2 1 <0> 0.5247 10 O1 -3.3300 -3.0089 0.5178 O.2 1 <0> -0.4406 11 N2 -0.5693 -4.1551 1.9264 N.am 1 <0> -0.6921 12 C7 -0.8367 -5.3036 2.5790 C.2 1 <0> 0.5322 13 O2 -1.4534 -6.1876 2.0230 O.2 1 <0> -0.5191 14 C8 -0.3694 -5.4893 3.9997 C.3 1 <0> 0.1243 15 H3 0.6317 -5.0727 4.1103 H 1 <0> 0.1149 16 C9 -1.3144 -4.7812 4.9359 C.ar 1 <0> -0.1376 17 C10 -2.5094 -5.3785 5.2925 C.ar 1 <0> -0.0901 18 C11 -3.3776 -4.7313 6.1502 C.ar 1 <0> -0.1404 19 C12 -3.0494 -3.4811 6.6543 C.ar 1 <0> 0.1121 20 C13 -1.8496 -2.8841 6.2954 C.ar 1 <0> -0.1397 21 C14 -0.9825 -3.5378 5.4414 C.ar 1 <0> -0.0863 22 O3 -3.9020 -2.8421 7.4979 O.3 1 <0> -0.4963 23 N3 -0.3420 -6.9221 4.3228 N.3 1 <0> -0.8197 24 S1 1.3006 -2.3513 0.5724 S.3 1 <0> -0.2440 25 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0227 26 C16 -2.4068 0.2141 -0.0346 C.2 1 <0> 0.5183 27 O4 -2.3294 1.4347 -0.0697 O.co2 1 <0> -0.6636 28 O5 -3.5028 -0.3296 -0.0322 O.co2 1 <0> -0.6567 29 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0230 30 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0809 31 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0731 32 H7 -0.0761 -3.4481 2.3710 H 1 <0> 0.4134 33 H8 -2.7644 -6.3517 4.8998 H 1 <0> 0.1276 34 H9 -4.3111 -5.1979 6.4279 H 1 <0> 0.1310 35 H10 -1.5919 -1.9110 6.6865 H 1 <0> 0.1328 36 H11 -0.0464 -3.0754 5.1652 H 1 <0> 0.1316 37 H12 -3.7522 -3.0397 8.4326 H 1 <0> 0.3890 38 H13 0.0290 -7.0770 5.2482 H 1 <0> 0.3506 39 H14 -1.2592 -7.3318 4.2277 H 1 <0> 0.3528 40 H15 1.7402 -0.6284 -1.0338 H 1 <0> 0.0917 41 H16 2.0252 -0.0648 0.6242 H 1 <0> 0.1163 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 25 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 24 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 32 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 33 1 29 18 19 ar 30 18 34 1 31 19 20 ar 32 19 22 1 33 20 21 ar 34 20 35 1 35 21 36 1 36 22 37 1 37 23 38 1 38 23 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC04545929 27 26 0 0 0 SMALL USER_CHARGES (2,3,4,5-tetrahydroxy-6-oxo-hexoxy)phosphonic acid @ATOM 1 C1 1.2036 1.4640 -2.4970 C.3 1 <0> 0.1084 2 C2 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0772 3 H1 2.9933 1.6528 -1.3129 H 1 <0> 0.1059 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0488 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1207 6 C4 2.0636 1.1140 1.2377 C.3 1 <0> 0.0594 7 H3 3.0180 1.6389 1.2773 H 1 <0> 0.1116 8 C5 1.2513 1.4372 2.4933 C.3 1 <0> 0.0269 9 H4 0.3756 0.9556 2.4569 H 1 <0> 0.1215 10 C6 2.0168 0.9961 3.7141 C.2 1 <0> 0.3211 11 O1 2.3303 1.8044 4.5549 O.2 1 <0> -0.4558 12 O2 1.0180 2.8454 2.5603 O.3 1 <0> -0.5339 13 O3 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5277 14 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5439 15 O5 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5305 16 O6 1.9547 1.1658 -3.6756 O.3 1 <0> -0.7530 17 P1 1.3821 1.3975 -5.1624 P.3 1 <0> 2.1347 18 O7 0.9446 2.8038 -5.3089 O.2 1 <0> -1.1673 19 H5 0.2889 0.8713 -2.4895 H 1 <0> 0.0407 20 H6 0.9498 2.5240 -2.4864 H 1 <0> 0.0387 21 H7 2.2851 -0.0427 3.8372 H 1 <0> 0.1065 22 H8 1.8253 3.3765 2.5982 H 1 <0> 0.3797 23 H9 1.4895 -0.8253 1.1328 H 1 <0> 0.3701 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3654 25 H11 1.4676 -0.8129 -1.1657 H 1 <0> 0.3570 26 O8 2.5372 1.0800 -6.2379 O.3 1 <0> -1.1805 27 O9 0.1301 0.4170 -5.4141 O.3 1 <0> -1.2015 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 21 1 19 12 22 1 20 13 23 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC02508229 27 26 0 0 0 SMALL USER_CHARGES (2,3,4,5-tetrahydroxy-6-oxo-hexoxy)phosphonic acid @ATOM 1 C1 2.0285 0.9894 3.7328 C.3 1 <0> 0.1055 2 C2 1.2513 1.4372 2.4933 C.3 1 <0> 0.0800 3 H1 0.2968 0.9123 2.4537 H 1 <0> 0.1064 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0513 5 H2 3.0180 1.6389 1.2773 H 1 <0> 0.1148 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0585 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.1179 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0275 9 H4 2.1321 0.1317 -1.2669 H 1 <0> 0.1218 10 C6 1.2742 1.5684 -2.4815 C.2 1 <0> 0.3211 11 O1 1.7867 2.3183 -3.2773 O.2 1 <0> -0.4548 12 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5333 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5425 14 O4 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5418 15 O5 1.0180 2.8454 2.5603 O.3 1 <0> -0.5453 16 O6 1.2224 1.1841 4.8965 O.3 1 <0> -0.7524 17 P1 1.7246 0.8194 6.3821 P.3 1 <0> 2.1342 18 O7 2.1561 -0.5957 6.4235 O.2 1 <0> -1.1663 19 H5 2.2836 -0.0662 3.6400 H 1 <0> 0.0488 20 H6 2.9420 1.5775 3.8210 H 1 <0> 0.0329 21 H7 0.2672 1.2139 -2.6447 H 1 <0> 0.1063 22 H8 3.3240 2.6932 -1.2645 H 1 <0> 0.3799 23 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3743 24 H10 1.4895 -0.8253 1.1328 H 1 <0> 0.3702 25 H11 1.8253 3.3765 2.5982 H 1 <0> 0.3672 26 O8 2.9622 1.7697 6.7787 O.3 1 <0> -1.2020 27 O9 0.5197 1.0438 7.4261 O.3 1 <0> -1.1802 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 21 1 19 12 22 1 20 13 23 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC03875126 32 34 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-5-methyl-pyrimidine-2,4-dione @ATOM 1 C1 0.8011 3.5606 6.7300 C.3 1 <0> -0.0817 2 C2 0.8747 3.6982 5.2311 C.2 1 <0> -0.2677 3 C3 0.7818 2.6089 4.4387 C.2 1 <0> 0.1750 4 N1 0.8557 2.7513 3.0798 N.am 1 <0> -0.5353 5 C4 1.0088 3.9676 2.5255 C.2 1 <0> 0.6920 6 O1 1.0675 4.0718 1.3155 O.2 1 <0> -0.5157 7 N2 1.0985 5.0707 3.2915 N.am 1 <0> -0.6620 8 H1 1.2122 5.9669 2.8627 H 1 <0> 0.4377 9 C5 1.0357 4.9721 4.6348 C.2 1 <0> 0.5562 10 O2 1.1163 5.9697 5.3286 O.2 1 <0> -0.5183 11 C6 0.7610 1.5688 2.2201 C.3 1 <0> 0.2989 12 H2 0.7382 0.6671 2.8320 H 1 <0> 0.1411 13 C7 -0.5215 1.6477 1.3490 C.3 1 <0> -0.1548 14 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0889 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0948 16 C9 1.4156 1.6926 -0.0024 C.3 1 <0> -0.0247 17 H4 1.3340 2.7600 -0.2077 H 1 <0> 0.1127 18 O3 1.8903 1.5237 1.3219 O.3 1 <0> -0.3419 19 C10 2.2276 1.0493 -1.1071 C.3 1 <0> 0.1113 20 O4 1.6349 1.4678 -2.3602 O.3 1 <0> -0.7180 21 P1 0.0332 1.3369 -2.5891 P.3 1 <0> 2.1481 22 O5 -0.3002 -0.0251 -3.0627 O.2 1 <0> -1.0561 23 O6 -0.6762 1.6155 -1.1452 O.3 1 <0> -0.7012 24 H5 0.8895 4.5448 7.1900 H 1 <0> 0.0790 25 H6 -0.1539 3.1143 7.0074 H 1 <0> 0.0692 26 H7 1.6145 2.9231 7.0767 H 1 <0> 0.0689 27 H8 0.6544 1.6295 4.8755 H 1 <0> 0.1793 28 H9 -0.8573 2.6789 1.2392 H 1 <0> 0.1039 29 H10 -1.3133 1.0217 1.7605 H 1 <0> 0.1050 30 H11 3.2627 1.3867 -1.0534 H 1 <0> 0.0992 31 H12 2.1833 -0.0362 -1.0182 H 1 <0> 0.0683 32 O7 -0.4596 2.4287 -3.6650 O.3 1 <0> -1.0522 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 23 1 24 14 16 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 32 1 @MOLECULE ZINC01575499 25 25 0 0 0 SMALL USER_CHARGES 1-(2-aminoacetyl)-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 1.4280 1.6616 -0.0027 C.3 1 <0> -0.1038 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0918 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0788 4 C3 -0.5537 1.6264 1.3552 C.3 1 <0> 0.0580 5 N1 0.5964 1.5655 2.2754 N.am 1 <0> -0.5654 6 C4 1.8354 1.6013 1.4846 C.3 1 <0> 0.0905 7 H2 2.4234 0.7029 1.6718 H 1 <0> 0.0906 8 C5 2.6389 2.8240 1.8459 C.2 1 <0> 0.4661 9 O1 2.1098 3.7470 2.4187 O.co2 1 <0> -0.6295 10 C6 0.5241 1.4906 3.6191 C.2 1 <0> 0.5055 11 O2 1.5404 1.4464 4.2796 O.2 1 <0> -0.5225 12 C7 -0.8195 1.4616 4.3010 C.3 1 <0> -0.0178 13 O3 -0.7744 1.5910 -1.0905 O.3 1 <0> -0.5473 14 H3 2.0873 1.0400 -0.6086 H 1 <0> 0.0953 15 H4 1.4293 2.6909 -0.3614 H 1 <0> 0.0909 16 H5 -0.8946 2.6554 1.2415 H 1 <0> 0.0898 17 H6 -1.3645 0.9953 1.7190 H 1 <0> 0.0773 18 H7 -1.3699 2.3705 4.0580 H 1 <0> 0.1573 19 H8 -1.3823 0.5934 3.9582 H 1 <0> 0.1567 20 H9 -1.5160 1.3578 6.2356 H 1 <0> 0.4404 21 H10 -0.0658 0.5783 6.0010 H 1 <0> 0.4421 22 H11 -1.6957 1.2974 -1.0984 H 1 <0> 0.3789 23 O4 3.9422 2.8876 1.5314 O.co2 1 <0> -0.7446 24 N2 -0.6166 1.4004 5.7592 N.4 1 <0> -0.6277 25 H12 -0.1146 2.2420 6.0658 H 1 <0> 0.4486 @BOND 1 1 6 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 10 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 23 1 17 10 11 2 18 10 12 1 19 12 18 1 20 12 19 1 21 12 24 1 22 13 22 1 23 20 24 1 24 21 24 1 25 24 25 1 @MOLECULE ZINC12493539 60 63 0 0 0 SMALL USER_CHARGES 2-hydroxy-1-[(3S,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone @ATOM 1 C1 0.7575 -1.0068 -2.5977 C.3 1 <0> -0.1439 2 C2 0.7037 0.5111 -2.7814 C.3 1 <0> -0.0403 3 C3 0.2234 0.8371 -4.1971 C.3 1 <0> -0.1073 4 C4 1.1932 0.2364 -5.2165 C.3 1 <0> -0.1508 5 C5 2.5882 0.8275 -5.0029 C.3 1 <0> 0.1053 6 H1 2.5482 1.9091 -5.1320 H 1 <0> 0.0507 7 C6 3.0691 0.5002 -3.5877 C.3 1 <0> -0.1099 8 C7 2.0995 1.1009 -2.5681 C.3 1 <0> -0.0729 9 H2 2.0594 2.1823 -2.6985 H 1 <0> 0.0675 10 C8 2.5813 0.7760 -1.1529 C.3 1 <0> -0.1144 11 C9 1.6102 1.3724 -0.1319 C.3 1 <0> -0.1138 12 C10 0.2184 0.7753 -0.3443 C.3 1 <0> -0.0772 13 H3 0.2589 -0.3067 -0.2186 H 1 <0> 0.0959 14 C11 -0.2641 1.1152 -1.7630 C.3 1 <0> -0.0598 15 H4 -0.2874 2.1990 -1.8772 H 1 <0> 0.0762 16 C12 -1.6669 0.5766 -2.0222 C.3 1 <0> 0.1090 17 H5 -2.0016 0.9112 -3.0041 H 1 <0> 0.0568 18 C13 -2.6620 1.0692 -0.9579 C.3 1 <0> -0.1271 19 C14 -2.1322 0.6293 0.3927 C.3 1 <0> -0.0398 20 C15 -0.7675 1.3694 0.6439 C.3 1 <0> -0.0770 21 H6 -0.8834 2.4388 0.4674 H 1 <0> 0.0794 22 C16 -0.5299 1.0803 2.1105 C.3 1 <0> -0.1094 23 C17 -1.9357 1.2585 2.7464 C.3 1 <0> -0.1461 24 C18 -2.9622 1.0197 1.6111 C.3 1 <0> 0.1027 25 C19 -3.9016 -0.0985 1.9831 C.2 1 <0> 0.3342 26 O1 -3.5588 -0.9331 2.7857 O.2 1 <0> -0.4136 27 C20 -5.2686 -0.1751 1.3534 C.3 1 <0> 0.0401 28 O2 -5.9647 -1.3141 1.8635 O.3 1 <0> -0.5569 29 O3 -3.6962 2.2171 1.3472 O.3 1 <0> -0.5396 30 C21 -1.8988 -0.8828 0.3889 C.3 1 <0> -0.1665 31 O4 -1.6303 -0.8518 -2.0026 O.3 1 <0> -0.5443 32 O5 3.4941 0.2671 -5.9554 O.3 1 <0> -0.5697 33 H7 0.8395 -1.2417 -1.5364 H 1 <0> 0.0561 34 H8 -0.1517 -1.4539 -2.9995 H 1 <0> 0.0829 35 H9 1.6231 -1.4063 -3.1261 H 1 <0> 0.0452 36 H10 0.1836 1.9186 -4.3272 H 1 <0> 0.0577 37 H11 -0.7704 0.4162 -4.3494 H 1 <0> 0.0683 38 H12 0.8506 0.4688 -6.2248 H 1 <0> 0.0599 39 H13 1.2331 -0.8451 -5.0866 H 1 <0> 0.0744 40 H14 4.0631 0.9208 -3.4354 H 1 <0> 0.0663 41 H15 3.1084 -0.5813 -3.4584 H 1 <0> 0.0752 42 H16 3.5738 1.2001 -1.0009 H 1 <0> 0.0611 43 H17 2.6249 -0.3055 -1.0238 H 1 <0> 0.0666 44 H18 1.5655 2.4537 -0.2614 H 1 <0> 0.0600 45 H19 1.9551 1.1409 0.8759 H 1 <0> 0.0639 46 H20 -2.7335 2.1563 -0.9920 H 1 <0> 0.0818 47 H21 -3.6427 0.6276 -1.1346 H 1 <0> 0.0632 48 H22 0.1754 1.8000 2.5261 H 1 <0> 0.0705 49 H23 -0.1685 0.0619 2.2528 H 1 <0> 0.0729 50 H24 -2.0425 2.2690 3.1409 H 1 <0> 0.0795 51 H25 -2.0816 0.5283 3.5424 H 1 <0> 0.0837 52 H26 -5.7827 0.6547 1.5707 H 1 <0> 0.0725 53 H27 -5.1659 -0.2662 0.2721 H 1 <0> 0.0793 54 H28 -6.8541 -1.4263 1.5009 H 1 <0> 0.3861 55 H29 -4.2431 2.5143 2.0872 H 1 <0> 0.3787 56 H30 -1.0569 -1.1189 -0.2618 H 1 <0> 0.1164 57 H31 -1.6802 -1.2193 1.4024 H 1 <0> 0.0513 58 H32 -2.7932 -1.3876 0.0235 H 1 <0> 0.0472 59 H33 -2.4881 -1.2694 -2.1602 H 1 <0> 0.3649 60 H34 3.2509 0.4358 -6.8760 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 7 1 16 5 32 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 31 1 36 18 19 1 37 18 46 1 38 18 47 1 39 19 24 1 40 19 20 1 41 19 30 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 29 1 52 25 26 2 53 25 27 1 54 27 28 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 @MOLECULE ZINC01575497 25 25 0 0 0 SMALL USER_CHARGES 1-(2-aminoacetyl)-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.6616 2.4012 1.4536 C.3 1 <0> -0.1034 2 C2 -3.1973 2.1799 1.5405 C.3 1 <0> 0.0882 3 H1 -3.5105 2.0103 2.5707 H 1 <0> 0.0883 4 C3 -3.3780 0.8996 0.6873 C.3 1 <0> 0.0581 5 N1 -2.4088 1.0405 -0.4146 N.am 1 <0> -0.5618 6 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0934 7 H2 -1.2766 2.8025 -0.6451 H 1 <0> 0.0884 8 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4642 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6319 10 C6 -2.4979 0.4443 -1.6201 C.2 1 <0> 0.5039 11 O2 -1.6389 0.6334 -2.4551 O.2 1 <0> -0.5250 12 C7 -3.6649 -0.4573 -1.9304 C.3 1 <0> -0.0174 13 O3 -3.9049 3.2813 0.9676 O.3 1 <0> -0.5511 14 H3 -1.1414 1.7851 2.1870 H 1 <0> 0.0949 15 H4 -1.4131 3.4541 1.5872 H 1 <0> 0.0986 16 H5 -4.3934 0.8454 0.2948 H 1 <0> 0.0781 17 H6 -3.1519 0.0135 1.2804 H 1 <0> 0.0904 18 H7 -3.6805 -1.2875 -1.2242 H 1 <0> 0.1591 19 H8 -4.5931 0.1081 -1.8470 H 1 <0> 0.1529 20 H9 -2.6478 -1.4526 -3.4180 H 1 <0> 0.4464 21 H10 -4.3017 -1.5872 -3.5292 H 1 <0> 0.4400 22 H11 -4.8609 3.1478 0.9108 H 1 <0> 0.3751 23 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7457 24 N2 -3.5315 -0.9576 -3.3099 N.4 1 <0> -0.6275 25 H12 -3.5524 -0.1635 -3.9605 H 1 <0> 0.4438 @BOND 1 1 6 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 10 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 23 1 17 10 11 2 18 10 12 1 19 12 18 1 20 12 19 1 21 12 24 1 22 13 22 1 23 20 24 1 24 21 24 1 25 24 25 1 @MOLECULE ZINC01747831 19 19 0 0 0 SMALL USER_CHARGES 3-phenylpropanenitrile @ATOM 1 C1 1.3369 0.1643 4.7277 C.ar 1 <0> -0.1204 2 C2 1.6804 1.3801 4.1666 C.ar 1 <0> -0.1182 3 C3 1.0121 1.8378 3.0465 C.ar 1 <0> -0.1142 4 C4 0.0000 1.0800 2.4877 C.ar 1 <0> -0.0881 5 C5 -0.3473 -0.1331 3.0522 C.ar 1 <0> -0.1142 6 C6 0.3245 -0.5933 4.1692 C.ar 1 <0> -0.1182 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0765 8 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0207 9 C9 -0.7246 1.5734 -1.1845 C.1 1 <0> 0.2022 10 N1 -1.2741 1.9498 -2.1049 N.1 1 <0> -0.4333 11 H1 1.8593 -0.1934 5.6027 H 1 <0> 0.1218 12 H2 2.4712 1.9722 4.6032 H 1 <0> 0.1229 13 H3 1.2805 2.7877 2.6081 H 1 <0> 0.1238 14 H4 -1.1410 -0.7231 2.6182 H 1 <0> 0.1238 15 H5 0.0559 -1.5429 4.6078 H 1 <0> 0.1229 16 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0825 17 H7 -1.7514 1.2020 1.2746 H 1 <0> 0.0825 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1108 19 H9 1.0099 1.4631 0.0003 H 1 <0> 0.1108 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 3 @MOLECULE ZINC01575498 25 25 0 0 0 SMALL USER_CHARGES 1-(2-aminoacetyl)-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 0.0677 1.0708 4.8666 C.3 1 <0> -0.1040 2 C2 1.4225 0.8489 4.1437 C.3 1 <0> 0.0884 3 H1 1.9942 0.0529 4.6208 H 1 <0> 0.0883 4 C3 0.9545 0.4253 2.7291 C.3 1 <0> 0.0581 5 N1 -0.2416 1.2460 2.4658 N.am 1 <0> -0.5619 6 C4 -0.8249 1.6553 3.7517 C.3 1 <0> 0.0939 7 H2 -0.8432 2.7430 3.8210 H 1 <0> 0.0886 8 C5 -2.2230 1.1072 3.8780 C.2 1 <0> 0.4644 9 O1 -2.5769 0.1878 3.1785 O.co2 1 <0> -0.6318 10 C6 -0.7181 1.5718 1.2479 C.2 1 <0> 0.5038 11 O2 -1.7145 2.2562 1.1498 O.2 1 <0> -0.5250 12 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0174 13 O3 2.1796 2.0598 4.0915 O.3 1 <0> -0.5510 14 H3 -0.3340 0.1255 5.2315 H 1 <0> 0.0951 15 H4 0.1792 1.7823 5.6848 H 1 <0> 0.0983 16 H5 0.6982 -0.6341 2.7157 H 1 <0> 0.0903 17 H6 1.7293 0.6367 1.9921 H 1 <0> 0.0779 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1590 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1529 20 H9 -0.2694 1.2597 -2.0273 H 1 <0> 0.4400 21 H10 -1.6917 1.2898 -1.1659 H 1 <0> 0.4464 22 H11 2.9887 1.9954 3.5659 H 1 <0> 0.3752 23 O4 -3.0750 1.6403 4.7677 O.co2 1 <0> -0.7459 24 N2 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6275 25 H12 -0.6943 2.6238 -1.1711 H 1 <0> 0.4438 @BOND 1 1 6 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 10 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 23 1 17 10 11 2 18 10 12 1 19 12 18 1 20 12 19 1 21 12 24 1 22 13 22 1 23 20 24 1 24 21 24 1 25 24 25 1 @MOLECULE ZINC01575496 25 25 0 0 0 SMALL USER_CHARGES 1-(2-aminoacetyl)-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 1.4312 1.6304 -0.0029 C.3 1 <0> -0.1040 2 C2 1.7036 1.9228 1.4964 C.3 1 <0> 0.0920 3 H1 2.0056 1.0173 2.0225 H 1 <0> 0.0789 4 C3 0.3125 2.4063 1.9766 C.3 1 <0> 0.0584 5 N1 -0.6527 1.5704 1.2397 N.am 1 <0> -0.5653 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0907 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0903 8 C5 -0.7614 1.5946 -1.1968 C.2 1 <0> 0.4662 9 O1 -1.5119 2.5354 -1.0888 O.co2 1 <0> -0.6294 10 C6 -1.9132 1.2963 1.6302 C.2 1 <0> 0.5053 11 O2 -2.6222 0.5936 0.9413 O.2 1 <0> -0.5226 12 C7 -2.4416 1.8628 2.9228 C.3 1 <0> -0.0177 13 O3 2.6838 2.9516 1.6477 O.3 1 <0> -0.5472 14 H3 2.1240 0.8787 -0.3812 H 1 <0> 0.0951 15 H4 1.4945 2.5437 -0.5944 H 1 <0> 0.0910 16 H5 0.2067 2.2510 3.0503 H 1 <0> 0.0769 17 H6 0.1709 3.4587 1.7306 H 1 <0> 0.0898 18 H7 -1.8269 1.5116 3.7516 H 1 <0> 0.1567 19 H8 -2.4094 2.9515 2.8824 H 1 <0> 0.1573 20 H9 -3.8943 0.4143 3.0969 H 1 <0> 0.4421 21 H10 -4.2059 1.7879 3.9812 H 1 <0> 0.4404 22 H11 2.8870 3.1690 2.5677 H 1 <0> 0.3790 23 O4 -0.5946 1.0028 -2.3899 O.co2 1 <0> -0.7446 24 N2 -3.8395 1.4315 3.1001 N.4 1 <0> -0.6278 25 H12 -4.4069 1.8000 2.3277 H 1 <0> 0.4486 @BOND 1 1 6 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 10 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 23 1 17 10 11 2 18 10 12 1 19 12 18 1 20 12 19 1 21 12 24 1 22 13 22 1 23 20 24 1 24 21 24 1 25 24 25 1 @MOLECULE ZINC00113386 32 32 0 0 0 SMALL USER_CHARGES 2,2-dichloro-N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide @ATOM 1 C1 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1074 2 C2 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.0452 3 C3 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.0402 4 C4 1.1505 3.5924 0.0100 C.ar 1 <0> -0.0481 5 C5 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1043 6 C6 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0716 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1434 8 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.1336 9 C8 -0.2279 -0.5251 1.4221 C.3 1 <0> 0.1199 10 H2 0.5606 -0.1546 2.0772 H 1 <0> 0.1182 11 C9 -0.2072 -2.0549 1.4137 C.3 1 <0> 0.0675 12 O1 -1.1623 -2.5390 0.4675 O.3 1 <0> -0.5546 13 N1 -1.5277 -0.0570 1.9094 N.am 1 <0> -0.7084 14 C10 -1.7481 0.0615 3.2338 C.2 1 <0> 0.5148 15 O2 -0.8702 -0.2194 4.0221 O.2 1 <0> -0.4885 16 C11 -3.0852 0.5430 3.7351 C.3 1 <0> 0.0228 17 Cl1 -3.0219 0.7343 5.5268 Cl 1 <0> -0.0762 18 Cl2 -3.4761 2.1303 2.9746 Cl 1 <0> -0.1048 19 O3 -1.0317 -0.4897 -0.8568 O.3 1 <0> -0.5159 20 N2 -0.0759 5.7472 0.0333 N.pl3 1 <0> 0.0254 21 O4 0.9705 6.3705 0.0267 O.2 1 <0> -0.1541 22 O5 -1.1389 6.3418 0.0467 O.3 1 <0> -0.1554 23 H3 -2.1526 1.6249 0.0211 H 1 <0> 0.1366 24 H4 -2.1860 4.0870 0.0438 H 1 <0> 0.1548 25 H5 2.0784 4.1450 0.0041 H 1 <0> 0.1579 26 H6 2.1118 1.6830 -0.0091 H 1 <0> 0.1519 27 H7 0.7877 -2.4032 1.1363 H 1 <0> 0.0618 28 H8 -0.4587 -2.4271 2.4068 H 1 <0> 0.0558 29 H9 -1.2037 -3.5033 0.4087 H 1 <0> 0.3808 30 H10 -2.2298 0.1677 1.2790 H 1 <0> 0.4007 31 H11 -3.8543 -0.1841 3.4743 H 1 <0> 0.1604 32 H12 -1.9216 -0.2179 -0.5938 H 1 <0> 0.3684 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 29 1 23 13 14 am 24 13 30 1 25 14 15 2 26 14 16 1 27 16 17 1 28 16 18 1 29 16 31 1 30 19 32 1 31 20 21 2 32 20 22 1 @MOLECULE ZINC02559033 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3796 0.0096 C.ar 1 <0> -0.1019 2 C2 1.1662 2.0887 0.0021 C.ar 1 <0> -0.0799 3 C3 2.3855 1.4066 -0.0131 C.ar 1 <0> -0.1179 4 C4 2.3967 0.0095 -0.0207 C.ar 1 <0> -0.0785 5 C5 1.2059 -0.6864 -0.0130 C.ar 1 <0> -0.1400 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1215 7 C7 -1.2948 -0.7716 0.0107 C.3 1 <0> 0.0018 8 H1 -2.0958 -0.1275 0.3736 H 1 <0> 0.1348 9 C8 -1.6153 -1.2323 -1.3879 C.2 1 <0> 0.4982 10 O1 -1.5480 -2.4165 -1.6701 O.co2 1 <0> -0.6793 11 O2 -1.9417 -0.4208 -2.2372 O.co2 1 <0> -0.6314 12 N1 -1.1670 -1.9388 0.8935 N.4 1 <0> -0.6099 13 C9 3.6552 2.1581 -0.0217 C.2 1 <0> 0.5176 14 O3 3.6420 3.3809 -0.0154 O.co2 1 <0> -0.6819 15 O4 4.7207 1.5581 -0.0350 O.co2 1 <0> -0.6836 16 H2 -0.9599 1.9055 0.0260 H 1 <0> 0.1224 17 H3 1.1501 3.1686 0.0077 H 1 <0> 0.1337 18 H4 3.3355 -0.5243 -0.0328 H 1 <0> 0.1324 19 H5 1.2130 -1.7663 -0.0192 H 1 <0> 0.1108 20 H6 -2.0353 -2.4527 0.8993 H 1 <0> 0.4280 21 H7 -0.4256 -2.5350 0.5576 H 1 <0> 0.4299 22 H8 -0.9525 -1.6304 1.8299 H 1 <0> 0.4163 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 20 1 19 12 21 1 20 12 22 1 21 13 14 2 22 13 15 1 @MOLECULE ZINC13509284 58 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3143 1.5084 0.3571 C.3 1 <0> -0.1534 2 C2 1.3200 -0.0215 0.3403 C.3 1 <0> -0.1257 3 C3 1.7849 -0.5146 -1.0315 C.3 1 <0> -0.1206 4 C4 1.7906 -2.0445 -1.0483 C.3 1 <0> -0.1172 5 C5 2.2555 -2.5377 -2.4201 C.3 1 <0> -0.1440 6 C6 2.2612 -4.0676 -2.4369 C.3 1 <0> 0.1393 7 H1 1.2761 -4.4378 -2.1529 H 1 <0> 0.1042 8 C7 2.6000 -4.5534 -3.8227 C.2 1 <0> -0.2046 9 C8 3.6010 -5.3796 -4.0006 C.2 1 <0> -0.1085 10 C9 3.9398 -5.8654 -5.3863 C.3 1 <0> -0.0541 11 H2 3.2609 -5.4208 -6.1140 H 1 <0> 0.0834 12 C10 5.3982 -5.5003 -5.7324 C.3 1 <0> 0.1123 13 H3 5.4922 -5.2699 -6.7936 H 1 <0> 0.0660 14 C11 6.2027 -6.7765 -5.3814 C.3 1 <0> -0.1891 15 C12 5.2493 -7.9141 -5.8241 C.3 1 <0> 0.1058 16 H4 5.4772 -8.8340 -5.2857 H 1 <0> 0.0621 17 C13 3.8439 -7.4000 -5.4450 C.3 1 <0> -0.0663 18 H5 3.5523 -7.7934 -4.4712 H 1 <0> 0.0874 19 C14 2.8265 -7.8214 -6.5072 C.3 1 <0> -0.0837 20 C15 2.6519 -9.3177 -6.4699 C.2 1 <0> -0.1651 21 C16 1.4524 -9.8349 -6.3706 C.2 1 <0> -0.1457 22 C17 0.2387 -8.9466 -6.4644 C.3 1 <0> -0.1035 23 C18 -0.7051 -9.4847 -7.5417 C.3 1 <0> -0.0859 24 C19 -1.9374 -8.5828 -7.6369 C.3 1 <0> -0.1833 25 C20 -2.8670 -9.1128 -8.6980 C.2 1 <0> 0.4878 26 O1 -2.5714 -10.1186 -9.3204 O.co2 1 <0> -0.6995 27 O2 -3.9148 -8.5357 -8.9341 O.co2 1 <0> -0.7100 28 O3 5.3433 -8.1251 -7.2343 O.3 1 <0> -0.5507 29 O4 5.8384 -4.3950 -4.9408 O.3 1 <0> -0.5585 30 O5 3.2367 -4.5505 -1.5111 O.3 1 <0> -0.5597 31 H6 2.3207 1.8777 0.1602 H 1 <0> 0.0523 32 H7 0.6349 1.8777 -0.4111 H 1 <0> 0.0533 33 H8 0.9831 1.8597 1.3344 H 1 <0> 0.0522 34 H9 1.9994 -0.3908 1.1085 H 1 <0> 0.0601 35 H10 0.3136 -0.3908 0.5372 H 1 <0> 0.0608 36 H11 1.1055 -0.1454 -1.7997 H 1 <0> 0.0602 37 H12 2.7913 -0.1453 -1.2284 H 1 <0> 0.0592 38 H13 2.4700 -2.4138 -0.2801 H 1 <0> 0.0669 39 H14 0.7842 -2.4138 -0.8514 H 1 <0> 0.0611 40 H15 1.5761 -2.1684 -3.1883 H 1 <0> 0.0713 41 H16 3.2619 -2.1684 -2.6170 H 1 <0> 0.0656 42 H17 2.0177 -4.2204 -4.6691 H 1 <0> 0.1127 43 H18 4.1833 -5.7125 -3.1542 H 1 <0> 0.1146 44 H19 7.1350 -6.8126 -5.9450 H 1 <0> 0.0702 45 H20 6.3955 -6.8291 -4.3099 H 1 <0> 0.0838 46 H21 1.8701 -7.3388 -6.3058 H 1 <0> 0.0754 47 H22 3.1844 -7.5217 -7.4922 H 1 <0> 0.0798 48 H23 3.5156 -9.9637 -6.5250 H 1 <0> 0.1030 49 H24 1.3334 -10.8980 -6.2216 H 1 <0> 0.1042 50 H25 -0.2765 -8.9328 -5.5039 H 1 <0> 0.0618 51 H26 0.5484 -7.9346 -6.7252 H 1 <0> 0.0689 52 H27 -0.1899 -9.4985 -8.5022 H 1 <0> 0.0583 53 H28 -1.0148 -10.4967 -7.2809 H 1 <0> 0.0576 54 H29 -2.4526 -8.5690 -6.6764 H 1 <0> 0.0545 55 H30 -1.6277 -7.5708 -7.8977 H 1 <0> 0.0541 56 H31 6.2224 -8.3943 -7.5340 H 1 <0> 0.3724 57 H32 6.7493 -4.1229 -5.1174 H 1 <0> 0.3734 58 H33 4.1388 -4.2597 -1.7028 H 1 <0> 0.3734 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 28 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 57 29 57 1 58 30 58 1 @MOLECULE ZINC13433326 28 28 0 0 0 SMALL USER_CHARGES (E)-3-[(2S,3R)-3-pentyloxiran-2-yl]prop-2-enal @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1547 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1261 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1210 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1192 5 C5 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1124 6 C6 0.0350 1.0590 5.0047 C.3 1 <0> 0.0134 7 H1 0.5616 0.1119 4.8868 H 1 <0> 0.1318 8 C7 -0.5706 1.3724 6.3743 C.3 1 <0> 0.0003 9 H2 -0.4452 0.6338 7.1661 H 1 <0> 0.1386 10 O1 0.6018 2.0309 5.8856 O.3 1 <0> -0.3399 11 C8 -1.8553 2.1593 6.4107 C.2 1 <0> -0.0588 12 C9 -2.9464 1.6300 6.9679 C.2 1 <0> -0.2325 13 C10 -4.1933 2.3937 7.0031 C.2 1 <0> 0.3674 14 O2 -5.1853 1.9126 7.5097 O.2 1 <0> -0.4571 15 H3 -0.2425 1.2411 -2.1283 H 1 <0> 0.0542 16 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0539 17 H5 -0.7675 2.6825 -1.2255 H 1 <0> 0.0537 18 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0615 19 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0612 20 H8 -0.7436 2.6691 1.2728 H 1 <0> 0.0625 21 H9 -1.7514 1.2020 1.2746 H 1 <0> 0.0633 22 H10 0.0259 -0.0175 2.5003 H 1 <0> 0.0669 23 H11 1.0337 1.4497 2.4986 H 1 <0> 0.0657 24 H12 -0.7198 2.6557 3.7711 H 1 <0> 0.0770 25 H13 -1.7276 1.1885 3.7729 H 1 <0> 0.0838 26 H14 -1.8930 3.1515 5.9858 H 1 <0> 0.1317 27 H15 -2.9087 0.6378 7.3927 H 1 <0> 0.1338 28 H16 -4.2310 3.3859 6.5783 H 1 <0> 0.1008 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 26 1 25 12 13 1 26 12 27 1 27 13 14 2 28 13 28 1 @MOLECULE ZINC00113378 32 32 0 0 0 SMALL USER_CHARGES 2,2-dichloro-N-[(1R,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide @ATOM 1 C1 0.0374 1.1283 -0.0435 C.ar 1 <0> -0.1112 2 C2 1.1809 1.8995 -0.1357 C.ar 1 <0> -0.0489 3 C3 1.0813 3.2752 -0.2266 C.ar 1 <0> -0.0422 4 C4 -0.1619 3.8797 -0.2263 C.ar 1 <0> -0.0469 5 C5 -1.3054 3.1085 -0.1345 C.ar 1 <0> -0.1085 6 C6 -1.2059 1.7324 -0.0480 C.ar 1 <0> -0.0690 7 C7 -2.4528 0.8913 0.0462 C.3 1 <0> 0.1428 8 H1 -2.2221 -0.1340 -0.2431 H 1 <0> 0.1340 9 C8 -2.9734 0.9104 1.4848 C.3 1 <0> 0.1232 10 H2 -3.2322 1.9318 1.7640 H 1 <0> 0.1109 11 C9 -4.2152 0.0229 1.5896 C.3 1 <0> 0.0667 12 O1 -3.9014 -1.2921 1.1265 O.3 1 <0> -0.5686 13 N1 -1.9350 0.4058 2.3867 N.am 1 <0> -0.7030 14 C10 -1.9308 0.7749 3.6829 C.2 1 <0> 0.5143 15 O2 -2.7866 1.5247 4.1027 O.2 1 <0> -0.4918 16 C11 -0.8626 0.2558 4.6107 C.3 1 <0> 0.0228 17 Cl1 -1.2090 0.8047 6.2928 Cl 1 <0> -0.0778 18 Cl2 -0.8449 -1.5463 4.5582 Cl 1 <0> -0.0995 19 O3 -3.4512 1.4199 -0.8288 O.3 1 <0> -0.5317 20 N2 2.3058 4.1010 -0.3249 N.pl3 1 <0> 0.0249 21 O4 3.4011 3.5684 -0.3256 O.2 1 <0> -0.1540 22 O5 2.2180 5.3132 -0.4050 O.3 1 <0> -0.1547 23 H3 0.1152 0.0534 0.0276 H 1 <0> 0.1500 24 H4 2.1522 1.4272 -0.1363 H 1 <0> 0.1582 25 H5 -0.2397 4.9546 -0.2974 H 1 <0> 0.1573 26 H6 -2.2767 3.5808 -0.1339 H 1 <0> 0.1461 27 H7 -4.5404 -0.0258 2.6288 H 1 <0> 0.0584 28 H8 -5.0142 0.4423 0.9782 H 1 <0> 0.0671 29 H9 -4.6441 -1.9101 1.1645 H 1 <0> 0.3872 30 H10 -1.2505 -0.1939 2.0509 H 1 <0> 0.4084 31 H11 0.1086 0.6381 4.2965 H 1 <0> 0.1573 32 H12 -3.7769 2.2934 -0.5718 H 1 <0> 0.3782 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 29 1 23 13 14 am 24 13 30 1 25 14 15 2 26 14 16 1 27 16 17 1 28 16 18 1 29 16 31 1 30 19 32 1 31 20 21 2 32 20 22 1 @MOLECULE ZINC13433327 28 28 0 0 0 SMALL USER_CHARGES (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal @ATOM 1 C1 -6.5274 4.1787 -5.0094 C.3 1 <0> -0.1548 2 C2 -5.6523 3.0156 -4.5379 C.3 1 <0> -0.1260 3 C3 -4.8509 3.4464 -3.3078 C.3 1 <0> -0.1213 4 C4 -3.9758 2.2833 -2.8362 C.3 1 <0> -0.1189 5 C5 -3.1744 2.7140 -1.6062 C.3 1 <0> -0.1119 6 C6 -2.2994 1.5509 -1.1346 C.3 1 <0> 0.0135 7 H1 -1.9932 0.8458 -1.9074 H 1 <0> 0.1294 8 C7 -1.3278 1.8115 0.0182 C.3 1 <0> 0.0015 9 H2 -1.3061 2.8131 0.4476 H 1 <0> 0.1374 10 O1 -2.5201 1.0416 0.1841 O.3 1 <0> -0.3396 11 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0620 12 C9 1.1340 1.7588 0.0007 C.2 1 <0> -0.2318 13 C10 2.4104 1.0448 -0.0153 C.2 1 <0> 0.3675 14 O2 3.4528 1.6657 -0.0220 O.2 1 <0> -0.4572 15 H3 -7.2124 4.4648 -4.2114 H 1 <0> 0.0537 16 H4 -5.8947 5.0281 -5.2671 H 1 <0> 0.0539 17 H5 -7.0983 3.8718 -5.8858 H 1 <0> 0.0542 18 H6 -4.9672 2.7295 -5.3359 H 1 <0> 0.0616 19 H7 -6.2849 2.1662 -4.2802 H 1 <0> 0.0612 20 H8 -5.5360 3.7325 -2.5097 H 1 <0> 0.0628 21 H9 -4.2183 4.2958 -3.5655 H 1 <0> 0.0635 22 H10 -3.2908 1.9972 -3.6343 H 1 <0> 0.0669 23 H11 -4.6085 1.4338 -2.5785 H 1 <0> 0.0658 24 H12 -3.8595 3.0001 -0.8081 H 1 <0> 0.0781 25 H13 -2.5418 3.5634 -1.8639 H 1 <0> 0.0846 26 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.1327 27 H15 1.1194 2.8387 0.0066 H 1 <0> 0.1336 28 H16 2.4250 -0.0351 -0.0213 H 1 <0> 0.1013 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 26 1 25 12 13 1 26 12 27 1 27 13 14 2 28 13 28 1 @MOLECULE ZINC13433329 28 28 0 0 0 SMALL USER_CHARGES (E)-3-[(2R,3R)-3-pentyloxiran-2-yl]prop-2-enal @ATOM 1 C1 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1547 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1262 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1212 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1190 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1114 6 C6 0.0111 1.0724 2.5063 C.3 1 <0> 0.0067 7 H1 0.5568 0.1371 2.3819 H 1 <0> 0.1272 8 C7 -0.6110 1.3582 3.8746 C.3 1 <0> 0.0033 9 H2 -1.5517 1.9083 3.8999 H 1 <0> 0.1412 10 O1 0.5505 2.0448 3.4039 O.3 1 <0> -0.3414 11 C8 -0.4265 0.3280 4.9589 C.2 1 <0> -0.0727 12 C9 0.1058 0.6807 6.1308 C.2 1 <0> -0.2205 13 C10 0.2849 -0.3191 7.1832 C.2 1 <0> 0.3655 14 O2 0.7688 0.0015 8.2486 O.2 1 <0> -0.4554 15 H3 -0.2664 1.2545 -4.6266 H 1 <0> 0.0541 16 H4 -1.7991 1.2288 -3.7221 H 1 <0> 0.0539 17 H5 -0.7913 2.6960 -3.7239 H 1 <0> 0.0537 18 H6 0.9860 1.4765 -2.4981 H 1 <0> 0.0611 19 H7 -0.0218 0.0093 -2.4963 H 1 <0> 0.0615 20 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0634 21 H9 -0.7675 2.6825 -1.2255 H 1 <0> 0.0624 22 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0667 23 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0651 24 H12 -0.7436 2.6691 1.2728 H 1 <0> 0.0766 25 H13 -1.7514 1.2020 1.2746 H 1 <0> 0.0841 26 H14 -0.7250 -0.6957 4.7876 H 1 <0> 0.1421 27 H15 0.4043 1.7044 6.3021 H 1 <0> 0.1312 28 H16 -0.0136 -1.3428 7.0119 H 1 <0> 0.1028 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 26 1 25 12 13 1 26 12 27 1 27 13 14 2 28 13 28 1 @MOLECULE ZINC01760169 16 15 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybutanal @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0470 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0844 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1122 4 C3 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0233 5 H2 0.8964 1.2487 2.5357 H 1 <0> 0.1198 6 C4 -0.7691 1.4573 3.7432 C.2 1 <0> 0.3194 7 O1 -1.2885 0.6651 4.4922 O.2 1 <0> -0.4410 8 O2 -0.1458 -0.4537 2.4363 O.3 1 <0> -0.5387 9 O3 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5436 10 O4 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5651 11 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0664 12 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0528 13 H5 -0.8101 2.5141 3.9620 H 1 <0> 0.1127 14 H6 -1.0502 -0.7944 2.4021 H 1 <0> 0.3865 15 H7 0.2576 3.3450 1.3680 H 1 <0> 0.3799 16 H8 -0.3044 1.2838 -1.9862 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 13 1 13 8 14 1 14 9 15 1 15 10 16 1 @MOLECULE ZINC13433331 28 28 0 0 0 SMALL USER_CHARGES (E)-3-[(2R,3S)-3-pentyloxiran-2-yl]prop-2-enal @ATOM 1 C1 -3.7733 5.1038 3.4959 C.3 1 <0> -0.1547 2 C2 -3.3839 4.4032 2.1927 C.3 1 <0> -0.1261 3 C3 -2.0900 3.6146 2.4045 C.3 1 <0> -0.1210 4 C4 -1.7006 2.9140 1.1013 C.3 1 <0> -0.1188 5 C5 -0.4067 2.1253 1.3131 C.3 1 <0> -0.1115 6 C6 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0056 7 H1 -0.3124 1.9338 -0.9077 H 1 <0> 0.1298 8 C7 1.2859 0.6234 -0.0069 C.3 1 <0> 0.0026 9 H2 1.8561 0.6003 -0.9356 H 1 <0> 0.1420 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3414 11 C8 2.0986 0.5778 1.2614 C.2 1 <0> -0.0701 12 C9 2.4363 -0.5976 1.7957 C.2 1 <0> -0.2213 13 C10 3.2250 -0.6419 3.0266 C.2 1 <0> 0.3655 14 O2 3.5321 -1.7105 3.5122 O.2 1 <0> -0.4554 15 H3 -4.6951 5.6657 3.3450 H 1 <0> 0.0541 16 H4 -3.9255 4.3592 4.2773 H 1 <0> 0.0536 17 H5 -2.9768 5.7856 3.7940 H 1 <0> 0.0538 18 H6 -3.2317 5.1479 1.4113 H 1 <0> 0.0615 19 H7 -4.1803 3.7214 1.8946 H 1 <0> 0.0610 20 H8 -2.2422 2.8699 3.1859 H 1 <0> 0.0621 21 H9 -1.2936 4.2964 2.7026 H 1 <0> 0.0633 22 H10 -1.5484 3.6586 0.3199 H 1 <0> 0.0669 23 H11 -2.4971 2.2322 0.8032 H 1 <0> 0.0650 24 H12 -0.5589 1.3807 2.0945 H 1 <0> 0.0755 25 H13 0.3897 2.8072 1.6112 H 1 <0> 0.0836 26 H14 2.4077 1.4963 1.7380 H 1 <0> 0.1410 27 H15 2.1272 -1.5162 1.3191 H 1 <0> 0.1311 28 H16 3.5341 0.2766 3.5032 H 1 <0> 0.1022 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 26 1 25 12 13 1 26 12 27 1 27 13 14 2 28 13 28 1 @MOLECULE ZINC04096637 48 51 0 0 0 SMALL USER_CHARGES 16-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 -4.2950 5.1497 -0.6201 C.3 1 <0> -0.1566 2 C2 -4.1596 5.0429 0.9001 C.3 1 <0> -0.0279 3 C3 -5.5083 4.6203 1.4294 C.3 1 <0> -0.1128 4 C4 -5.7810 5.1231 2.8315 C.3 1 <0> -0.1583 5 C5 -5.6083 6.6302 2.8169 C.2 1 <0> 0.3876 6 O1 -6.4625 7.3785 3.2442 O.2 1 <0> -0.4556 7 C6 -4.3463 7.1309 2.2545 C.2 1 <0> -0.2388 8 C7 -3.6808 6.3760 1.3844 C.2 1 <0> -0.0237 9 C8 -2.3350 6.8629 0.8742 C.3 1 <0> -0.0963 10 C9 -1.3067 5.7598 1.1491 C.3 1 <0> -0.1116 11 C10 -1.7672 4.4460 0.5278 C.3 1 <0> -0.0797 12 H1 -1.9183 4.5729 -0.5442 H 1 <0> 0.0904 13 C11 -3.0860 3.9878 1.1697 C.3 1 <0> -0.0661 14 H2 -2.9298 3.9010 2.2449 H 1 <0> 0.0741 15 C12 -3.5441 2.6412 0.6176 C.3 1 <0> -0.1232 16 C13 -2.4471 1.5726 0.7495 C.3 1 <0> -0.0965 17 C14 -1.2242 2.0903 0.0184 C.3 1 <0> -0.1253 18 C15 -0.7358 3.3594 0.7735 C.3 1 <0> -0.0748 19 H3 -0.6214 3.1571 1.8384 H 1 <0> 0.0888 20 C16 0.6330 3.5832 0.1182 C.3 1 <0> -0.1090 21 C17 1.1909 2.1383 0.0022 C.3 1 <0> 0.0599 22 H4 1.7124 2.0495 -0.8464 H 1 <0> 0.0769 23 C18 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3543 24 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4255 25 O3 2.0395 1.8506 1.1153 O.3 1 <0> -0.5477 26 C19 -1.6062 2.4565 -1.4172 C.3 1 <0> -0.1465 27 H5 -4.5895 4.1825 -1.0275 H 1 <0> 0.0684 28 H6 -5.0529 5.8935 -0.8661 H 1 <0> 0.0579 29 H7 -3.3391 5.4491 -1.0499 H 1 <0> 0.0670 30 H8 -6.2839 5.0019 0.7653 H 1 <0> 0.0721 31 H9 -5.5586 3.5315 1.4393 H 1 <0> 0.0880 32 H10 -5.1358 4.7010 3.4683 H 1 <0> 0.0894 33 H11 -6.7986 4.8702 3.1291 H 1 <0> 0.0917 34 H12 -3.9645 8.0989 2.5433 H 1 <0> 0.1362 35 H13 -2.3933 7.0551 -0.1971 H 1 <0> 0.0835 36 H14 -2.0490 7.7749 1.3982 H 1 <0> 0.0791 37 H15 -0.3455 6.0467 0.7226 H 1 <0> 0.0744 38 H16 -1.1993 5.6253 2.2254 H 1 <0> 0.0678 39 H17 -3.8028 2.7575 -0.4348 H 1 <0> 0.0771 40 H18 -4.4270 2.3143 1.1669 H 1 <0> 0.0726 41 H19 -2.7821 0.6392 0.2973 H 1 <0> 0.0725 42 H20 -2.2101 1.4122 1.8013 H 1 <0> 0.0683 43 H21 1.2718 4.1948 0.7553 H 1 <0> 0.0916 44 H22 0.5210 4.0351 -0.8674 H 1 <0> 0.0908 45 H23 2.4031 0.9545 1.1114 H 1 <0> 0.3865 46 H24 -1.8535 1.5501 -1.9698 H 1 <0> 0.0616 47 H25 -2.4697 3.1216 -1.4050 H 1 <0> 0.0841 48 H26 -0.7676 2.9587 -1.8995 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 34 1 18 8 9 1 19 9 10 1 20 9 35 1 21 9 36 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 39 1 32 15 40 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 23 1 37 17 18 1 38 17 26 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 22 1 45 21 23 1 46 21 25 1 47 23 24 2 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE ZINC01760171 16 15 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybutanal @ATOM 1 C1 1.2036 1.4640 -2.4970 C.3 1 <0> 0.0495 2 C2 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0805 3 H1 2.9933 1.6528 -1.3129 H 1 <0> 0.1246 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0209 5 H2 1.1940 2.5575 0.0044 H 1 <0> 0.1268 6 C4 2.0519 1.1207 1.2190 C.2 1 <0> 0.3238 7 O1 1.5393 0.3709 2.0148 O.2 1 <0> -0.4398 8 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5404 9 O3 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5466 10 O4 1.9547 1.1658 -3.6756 O.3 1 <0> -0.5656 11 H3 0.2889 0.8713 -2.4895 H 1 <0> 0.0580 12 H4 0.9498 2.5240 -2.4864 H 1 <0> 0.0595 13 H5 3.0589 1.4752 1.3822 H 1 <0> 0.1088 14 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.3809 15 H7 1.4676 -0.8129 -1.1657 H 1 <0> 0.3749 16 H8 1.4853 1.3550 -4.4995 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 13 1 13 8 14 1 14 9 15 1 15 10 16 1 @MOLECULE ZINC12493547 50 53 0 0 0 SMALL USER_CHARGES (3S,8S,9R,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one @ATOM 1 C1 0.9849 8.0531 0.4100 C.3 1 <0> -0.1439 2 C2 2.1908 7.1828 0.0357 C.3 1 <0> -0.0112 3 C3 3.2968 7.4178 1.0569 C.3 1 <0> -0.1012 4 C4 4.4490 8.1917 0.4173 C.3 1 <0> -0.1090 5 C5 3.9676 9.4529 -0.2917 C.3 1 <0> 0.1116 6 H1 4.8347 10.0008 -0.6740 H 1 <0> 0.0509 7 C6 3.0506 9.0888 -1.4661 C.3 1 <0> -0.1216 8 C7 2.6881 7.6203 -1.3223 C.2 1 <0> -0.0986 9 C8 2.8168 6.8347 -2.3469 C.2 1 <0> -0.1633 10 C9 2.5173 5.3563 -2.2991 C.3 1 <0> -0.0813 11 C10 2.7085 4.9178 -0.8469 C.3 1 <0> -0.0665 12 H2 3.7344 5.2059 -0.5428 H 1 <0> 0.0740 13 C11 1.7249 5.7352 0.0053 C.3 1 <0> -0.0733 14 H3 0.7415 5.7374 -0.4707 H 1 <0> 0.0799 15 C12 1.6163 5.1137 1.3904 C.3 1 <0> -0.1091 16 C13 0.9223 3.7440 1.3191 C.3 1 <0> -0.1011 17 C14 1.1451 3.0992 -0.0250 C.3 1 <0> -0.0429 18 C15 2.5324 3.4563 -0.5973 C.3 1 <0> -0.0759 19 H4 3.3043 3.1326 0.1357 H 1 <0> 0.0769 20 C16 2.6249 2.5081 -1.8006 C.3 1 <0> -0.1665 21 C17 1.9886 1.2167 -1.2824 C.2 1 <0> 0.3431 22 O1 2.0464 0.1303 -1.8053 O.2 1 <0> -0.4323 23 C18 1.2666 1.5591 0.0169 C.3 1 <0> 0.0614 24 H5 1.7784 1.2872 0.8318 H 1 <0> 0.0837 25 O2 -0.0333 0.9757 0.0380 O.3 1 <0> -0.5429 26 C19 0.0047 3.4260 -0.9907 C.3 1 <0> -0.1428 27 O3 3.2663 10.2903 0.6294 O.3 1 <0> -0.5626 28 H6 0.1994 7.9251 -0.3348 H 1 <0> 0.0479 29 H7 0.6100 7.7531 1.3885 H 1 <0> 0.0551 30 H8 1.2881 9.0995 0.4422 H 1 <0> 0.0696 31 H9 3.6727 6.4599 1.4188 H 1 <0> 0.0658 32 H10 2.9009 7.9872 1.8987 H 1 <0> 0.0713 33 H11 4.9598 7.5476 -0.2994 H 1 <0> 0.0737 34 H12 5.1591 8.4741 1.1988 H 1 <0> 0.0644 35 H13 3.5857 9.2418 -2.4085 H 1 <0> 0.0707 36 H14 2.1566 9.7089 -1.4585 H 1 <0> 0.0821 37 H15 3.1549 7.2539 -3.2798 H 1 <0> 0.1027 38 H16 3.2143 4.8261 -2.9444 H 1 <0> 0.0724 39 H17 1.4956 5.1841 -2.6210 H 1 <0> 0.0768 40 H18 2.6172 4.9816 1.8124 H 1 <0> 0.0639 41 H19 1.0470 5.7702 2.0518 H 1 <0> 0.0676 42 H20 -0.1524 3.8709 1.4970 H 1 <0> 0.0699 43 H21 1.3204 3.0959 2.1103 H 1 <0> 0.0638 44 H22 2.1386 2.9074 -2.5778 H 1 <0> 0.1018 45 H23 3.6713 2.3327 -2.0629 H 1 <0> 0.0963 46 H24 -0.0304 0.0088 0.0448 H 1 <0> 0.3833 47 H25 -0.8938 2.8889 -0.6869 H 1 <0> 0.0737 48 H26 -0.1898 4.4984 -0.9735 H 1 <0> 0.0633 49 H27 0.2852 3.1237 -1.9997 H 1 <0> 0.0523 50 H28 2.9548 11.1218 0.2464 H 1 <0> 0.3759 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 2 21 9 10 1 22 9 37 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 12 1 27 11 18 1 28 11 13 1 29 13 14 1 30 13 15 1 31 15 16 1 32 15 40 1 33 15 41 1 34 16 17 1 35 16 42 1 36 16 43 1 37 17 23 1 38 17 18 1 39 17 26 1 40 18 19 1 41 18 20 1 42 20 21 1 43 20 44 1 44 20 45 1 45 21 22 2 46 21 23 1 47 23 24 1 48 23 25 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC01702656 19 18 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxypentanal @ATOM 1 C1 -1.3295 1.9391 0.0189 C.3 1 <0> -0.2126 2 C2 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3506 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4573 4 C3 -1.3650 2.9037 1.2060 C.3 1 <0> 0.0857 5 H1 -0.4983 3.5634 1.1641 H 1 <0> 0.1116 6 C4 -2.6453 3.7393 1.1460 C.3 1 <0> 0.0783 7 H2 -3.5120 3.0796 1.1878 H 1 <0> 0.1090 8 C5 -2.6809 4.7039 2.3330 C.3 1 <0> 0.0453 9 O2 -3.9280 5.4015 2.3427 O.3 1 <0> -0.5662 10 O3 -2.6717 4.4836 -0.0736 O.3 1 <0> -0.5448 11 O4 -1.3387 2.1594 2.4255 O.3 1 <0> -0.5540 12 H3 -1.4299 2.4542 -0.8323 H 1 <0> 0.1059 13 H4 -2.1459 1.2225 0.1084 H 1 <0> 0.0924 14 H5 0.9136 1.7561 0.0028 H 1 <0> 0.0982 15 H6 -2.5714 4.1424 3.2609 H 1 <0> 0.0648 16 H7 -1.8644 5.4205 2.2435 H 1 <0> 0.0502 17 H8 -4.0205 6.0318 3.0703 H 1 <0> 0.3825 18 H9 -1.9281 5.0929 -0.1787 H 1 <0> 0.3765 19 H10 -2.0823 1.5501 2.5306 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 4 5 1 8 4 6 1 9 4 11 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 @MOLECULE ZINC01702657 19 18 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxypentanal @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> -0.2098 2 C2 2.0669 1.1095 3.7174 C.2 1 <0> 0.3469 3 O1 2.2592 1.9541 4.5587 O.2 1 <0> -0.4589 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0850 5 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1157 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0761 7 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1165 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0481 9 O2 1.3761 1.6453 -2.4154 O.3 1 <0> -0.5665 10 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5452 11 O4 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5539 12 H3 1.0184 2.4097 2.4985 H 1 <0> 0.0880 13 H4 0.3365 0.8445 2.4968 H 1 <0> 0.1097 14 H5 2.4794 0.1192 3.8422 H 1 <0> 0.1030 15 H6 3.0592 1.5115 -1.2247 H 1 <0> 0.0568 16 H7 2.0631 0.0389 -1.3127 H 1 <0> 0.0573 17 H8 1.7999 1.4086 -3.2518 H 1 <0> 0.3827 18 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3710 19 H10 1.4895 -0.8253 1.1328 H 1 <0> 0.3775 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 4 5 1 8 4 6 1 9 4 11 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 @MOLECULE ZINC01702658 19 18 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxypentanal @ATOM 1 C1 -0.7348 2.0192 1.2692 C.3 1 <0> -0.2108 2 C2 -0.6482 3.5220 1.3400 C.2 1 <0> 0.3499 3 O1 -1.6553 4.1808 1.4408 O.2 1 <0> -0.4573 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0823 5 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1199 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0761 7 H2 0.6044 -0.3639 0.8362 H 1 <0> 0.1174 8 C5 0.6061 -0.4987 -1.3138 C.3 1 <0> 0.0476 9 O2 0.7330 -1.9215 -1.2746 O.3 1 <0> -0.5667 10 O3 -1.3323 -0.4993 0.1295 O.3 1 <0> -0.5460 11 O4 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5555 12 H3 -1.6950 1.7418 1.2368 H 1 <0> 0.0867 13 H4 -0.2610 1.5861 2.1502 H 1 <0> 0.1126 14 H5 0.3145 4.0099 1.3004 H 1 <0> 0.0980 15 H6 -0.0439 -0.2146 -2.1414 H 1 <0> 0.0562 16 H7 1.5895 -0.0499 -1.4536 H 1 <0> 0.0574 17 H8 1.1100 -2.3051 -2.0782 H 1 <0> 0.3826 18 H9 -1.9257 -0.2180 -0.5803 H 1 <0> 0.3716 19 H10 -1.6280 1.7017 -1.2062 H 1 <0> 0.3780 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 4 5 1 8 4 6 1 9 4 11 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 @MOLECULE ZINC01702659 19 18 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxypentanal @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.2145 2 C2 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.3472 3 O1 -0.1482 2.2157 -2.0545 O.2 1 <0> -0.4581 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0868 5 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1076 6 C4 0.0786 1.1786 2.5031 C.3 1 <0> 0.0788 7 H2 0.1720 0.0932 2.5400 H 1 <0> 0.1096 8 C5 -0.6375 1.6720 3.7619 C.3 1 <0> 0.0451 9 O2 0.0536 1.1986 4.9196 O.3 1 <0> -0.5661 10 O3 1.3792 1.7665 2.4336 O.3 1 <0> -0.5448 11 O4 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5525 12 H3 0.0009 0.0859 0.0025 H 1 <0> 0.0943 13 H4 1.0099 1.4631 0.0003 H 1 <0> 0.1058 14 H5 -1.7946 1.3787 -1.3351 H 1 <0> 0.1032 15 H6 -0.6523 2.7619 3.7679 H 1 <0> 0.0497 16 H7 -1.6601 1.2947 3.7696 H 1 <0> 0.0653 17 H8 -0.3458 1.4740 5.7561 H 1 <0> 0.3825 18 H9 1.3727 2.7328 2.3980 H 1 <0> 0.3771 19 H10 -2.0229 0.0250 1.3720 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 4 5 1 8 4 6 1 9 4 11 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 @MOLECULE ZINC00901673 15 14 0 0 0 SMALL USER_CHARGES 2-amino-3-oxo-butanoic acid @ATOM 1 C1 -0.9223 3.5865 -1.9650 C.3 1 <0> -0.1824 2 C2 -1.6541 2.4079 -1.3763 C.2 1 <0> 0.3727 3 O1 -2.5006 1.8386 -2.0226 O.2 1 <0> -0.4543 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0601 5 H1 -1.2652 2.7294 0.6290 H 1 <0> 0.1488 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4602 7 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5966 8 H2 -0.2616 3.9347 -1.2999 H 1 <0> 0.0882 9 H3 -0.3984 3.2745 -2.8684 H 1 <0> 0.1082 10 H4 -1.6371 4.3714 -2.2122 H 1 <0> 0.1037 11 H5 -3.2699 1.5281 0.5701 H 1 <0> 0.4261 12 H6 -2.4751 0.2339 -0.1075 H 1 <0> 0.4420 13 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6809 14 N1 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6180 15 H7 -2.1243 0.7012 1.4523 H 1 <0> 0.4423 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 2 11 6 13 1 12 11 14 1 13 12 14 1 14 14 15 1 @MOLECULE ZINC06093098 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7992 0.0582 1.1944 C.ar 1 <0> -0.1284 2 C2 1.9870 0.7626 1.1664 C.ar 1 <0> -0.1178 3 C3 2.3796 1.4144 0.0065 C.ar 1 <0> 0.0660 4 C4 1.5792 1.3588 -1.1252 C.ar 1 <0> -0.0982 5 C5 0.3915 0.6543 -1.0970 C.ar 1 <0> -0.1287 6 C6 -0.0010 0.0026 0.0628 C.ar 1 <0> 0.1143 7 O1 -1.1701 -0.6913 0.0903 O.3 1 <0> -0.4965 8 O2 3.5486 2.1082 -0.0210 O.3 1 <0> -0.2404 9 C7 4.7090 1.4068 0.0688 C.ar 1 <0> 0.1590 10 C8 4.6855 0.0195 0.0544 C.ar 1 <0> -0.1807 11 C9 5.8664 -0.6912 0.1452 C.ar 1 <0> -0.0467 12 C10 7.0718 -0.0215 0.2505 C.ar 1 <0> -0.1375 13 C11 7.0985 1.3606 0.2656 C.ar 1 <0> -0.0716 14 C12 5.9204 2.0768 0.1692 C.ar 1 <0> -0.1290 15 I1 5.9623 4.1713 0.1826 I 1 <0> -0.0119 16 C13 8.3585 -0.7998 0.3495 C.3 1 <0> -0.0797 17 C14 8.9123 -1.0502 -1.0546 C.3 1 <0> -0.0453 18 H1 8.1527 -1.5418 -1.6624 H 1 <0> 0.1344 19 C15 10.1311 -1.9319 -0.9639 C.2 1 <0> 0.4914 20 O3 10.0134 -3.1045 -0.6516 O.co2 1 <0> -0.6330 21 O4 11.2349 -1.4725 -1.2029 O.co2 1 <0> -0.6702 22 N1 9.2797 0.2312 -1.6718 N.4 1 <0> -0.6147 23 H2 0.4957 -0.4530 2.0960 H 1 <0> 0.1397 24 H3 2.6098 0.8062 2.0477 H 1 <0> 0.1356 25 H4 1.8847 1.8665 -2.0281 H 1 <0> 0.1392 26 H5 -0.2316 0.6110 -1.9780 H 1 <0> 0.1411 27 H6 -1.9337 -0.1646 0.3633 H 1 <0> 0.3972 28 H7 3.7445 -0.5043 -0.0275 H 1 <0> 0.1426 29 H8 5.8484 -1.7710 0.1344 H 1 <0> 0.1424 30 H9 8.0411 1.8812 0.3486 H 1 <0> 0.1366 31 H10 9.0840 -0.2299 0.9299 H 1 <0> 0.0937 32 H11 8.1690 -1.7541 0.8409 H 1 <0> 0.1223 33 H12 8.4636 0.8215 -1.7325 H 1 <0> 0.4103 34 H13 9.9828 0.6862 -1.1092 H 1 <0> 0.4312 35 H14 9.6449 0.0660 -2.5978 H 1 <0> 0.4335 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 27 1 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 28 1 19 11 12 ar 20 11 29 1 21 12 13 ar 22 12 16 1 23 13 14 ar 24 13 30 1 25 14 15 1 26 16 17 1 27 16 31 1 28 16 32 1 29 17 18 1 30 17 19 1 31 17 22 1 32 19 20 2 33 19 21 1 34 22 33 1 35 22 34 1 36 22 35 1 @MOLECULE ZINC02119731 22 22 0 0 0 SMALL USER_CHARGES 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-tetrahydrofuran-2-one @ATOM 1 C1 2.7970 5.0358 2.9821 C.3 1 <0> 0.0424 2 C2 1.7453 4.6861 1.9273 C.3 1 <0> 0.1254 3 H1 0.8016 4.4508 2.4193 H 1 <0> 0.1282 4 C3 2.2157 3.4744 1.1202 C.3 1 <0> 0.0556 5 H2 3.1805 3.6787 0.6559 H 1 <0> 0.1155 6 C4 1.1682 3.1014 0.0465 C.3 1 <0> 0.0967 7 H3 1.4227 3.5408 -0.9180 H 1 <0> 0.1050 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0123 9 H4 1.8404 1.2514 -0.8877 H 1 <0> 0.1112 10 C6 2.0471 1.1898 1.2524 C.2 1 <0> 0.4598 11 O1 2.3769 0.0683 1.5578 O.2 1 <0> -0.4387 12 O2 2.2978 2.2947 1.9736 O.3 1 <0> -0.3281 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5296 14 O4 -0.1425 3.4988 0.4543 O.3 1 <0> -0.5271 15 O5 1.5609 5.7997 1.0510 O.3 1 <0> -0.5263 16 O6 2.3076 6.0920 3.8109 O.3 1 <0> -0.5614 17 H5 3.0024 4.1583 3.5952 H 1 <0> 0.0639 18 H6 3.7142 5.3567 2.4882 H 1 <0> 0.0504 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3974 20 H8 -0.8452 3.2084 -0.1431 H 1 <0> 0.3935 21 H9 2.3617 6.0652 0.5784 H 1 <0> 0.3710 22 H10 2.9240 6.3660 4.5038 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC00896455 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1393 1.3034 -0.7375 C.3 1 <0> -0.0478 2 N1 0.0864 -0.1636 -0.6820 N.4 1 <0> -0.3864 3 C2 1.0003 -0.6474 0.3614 C.3 1 <0> -0.0540 4 C3 -1.2835 -0.5928 -0.3705 C.3 1 <0> -0.0136 5 C4 -1.3670 -2.1192 -0.4352 C.3 1 <0> -0.1449 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> 0.0142 7 H1 -3.0930 -2.1550 0.8534 H 1 <0> 0.1110 8 C6 -2.8481 -4.0711 -0.0538 C.ar 1 <0> -0.0755 9 C7 -2.3965 -4.8198 -1.1246 C.ar 1 <0> -0.1089 10 C8 -2.4456 -6.2001 -1.0726 C.ar 1 <0> -0.0878 11 C9 -2.9468 -6.8323 0.0510 C.ar 1 <0> -0.0840 12 C10 -3.3985 -6.0827 1.1222 C.ar 1 <0> -0.0852 13 C11 -3.3441 -4.7025 1.0715 C.ar 1 <0> -0.0955 14 Br1 -3.0148 -8.7207 0.1225 Br 1 <0> -0.0350 15 C12 -3.7314 -2.0698 -1.1812 C.ar 1 <0> 0.1219 16 C13 -3.3064 -2.0281 -2.4958 C.ar 1 <0> -0.1831 17 C14 -4.1766 -1.5699 -3.4728 C.ar 1 <0> -0.0678 18 C15 -5.4475 -1.1689 -3.0893 C.ar 1 <0> -0.1654 19 C16 -5.8018 -1.2390 -1.7555 C.ar 1 <0> 0.1123 20 N2 -4.9493 -1.6855 -0.8536 N.ar 1 <0> -0.4737 21 H2 1.1558 1.6218 -0.9687 H 1 <0> 0.1260 22 H3 -0.5388 1.6623 -1.5117 H 1 <0> 0.1225 23 H4 -0.1599 1.7145 0.2266 H 1 <0> 0.1230 24 H5 2.0168 -0.3290 0.1303 H 1 <0> 0.1256 25 H6 0.7012 -0.2363 1.3256 H 1 <0> 0.1239 26 H7 0.9611 -1.7359 0.4026 H 1 <0> 0.1252 27 H8 -1.5507 -0.2565 0.6313 H 1 <0> 0.1349 28 H9 -1.9734 -0.1601 -1.0950 H 1 <0> 0.1296 29 H10 -1.0998 -2.4555 -1.4371 H 1 <0> 0.0945 30 H11 -0.6771 -2.5518 0.2893 H 1 <0> 0.1027 31 H12 -2.0055 -4.3261 -2.0020 H 1 <0> 0.1271 32 H13 -2.0931 -6.7850 -1.9093 H 1 <0> 0.1366 33 H14 -3.7899 -6.5759 1.9997 H 1 <0> 0.1391 34 H15 -3.6930 -4.1173 1.9094 H 1 <0> 0.1360 35 H16 -2.3089 -2.3481 -2.7585 H 1 <0> 0.1314 36 H17 -3.8719 -1.5259 -4.5080 H 1 <0> 0.1393 37 H18 -6.1514 -0.8062 -3.8237 H 1 <0> 0.1422 38 H19 -6.7897 -0.9286 -1.4487 H 1 <0> 0.1634 39 H20 0.3633 -0.5442 -1.5745 H 1 <0> 0.4262 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 39 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 15 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 14 1 28 12 13 ar 29 12 33 1 30 13 34 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 20 ar 40 19 38 1 @MOLECULE ZINC00900729 12 12 0 0 0 SMALL USER_CHARGES bromobenzene @ATOM 1 C1 -0.0611 4.6514 0.0267 C.ar 1 <0> -0.1052 2 C2 1.1455 3.9768 0.0120 C.ar 1 <0> -0.1145 3 C3 1.1647 2.5948 0.0049 C.ar 1 <0> -0.0924 4 C4 -0.0236 1.8867 0.0124 C.ar 1 <0> -0.0922 5 C5 -1.2306 2.5622 0.0218 C.ar 1 <0> -0.0924 6 C6 -1.2489 3.9442 0.0342 C.ar 1 <0> -0.1145 7 Br1 0.0021 -0.0041 0.0020 Br 1 <0> -0.0501 8 H1 -0.0757 5.7313 0.0319 H 1 <0> 0.1301 9 H2 2.0732 4.5297 0.0065 H 1 <0> 0.1326 10 H3 2.1073 2.0678 -0.0069 H 1 <0> 0.1330 11 H4 -2.1587 2.0098 0.0235 H 1 <0> 0.1330 12 H5 -2.1912 4.4717 0.0457 H 1 <0> 0.1326 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 11 1 12 6 12 1 @MOLECULE ZINC06920422 92 91 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1211 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1207 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1206 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1206 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1206 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1206 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1205 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1206 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1205 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1205 14 C14 4.4234 -12.1436 -7.6013 C.3 1 <0> -0.1206 15 C15 5.1395 -12.6370 -8.8601 C.3 1 <0> -0.1205 16 C16 5.1603 -14.1669 -8.8685 C.3 1 <0> -0.1205 17 C17 5.8764 -14.6603 -10.1273 C.3 1 <0> -0.1205 18 C18 5.8972 -16.1901 -10.1357 C.3 1 <0> -0.1205 19 C19 6.6133 -16.6835 -11.3945 C.3 1 <0> -0.1206 20 C20 6.6341 -18.2134 -11.4029 C.3 1 <0> -0.1206 21 C21 7.3502 -18.7068 -12.6617 C.3 1 <0> -0.1205 22 C22 7.3709 -20.2366 -12.6701 C.3 1 <0> -0.1205 23 C23 8.0871 -20.7300 -13.9289 C.3 1 <0> -0.1206 24 C24 8.1078 -22.2599 -13.9374 C.3 1 <0> -0.1206 25 C25 8.8240 -22.7533 -15.1962 C.3 1 <0> -0.1206 26 C26 8.8447 -24.2831 -15.2046 C.3 1 <0> -0.1207 27 C27 9.5609 -24.7765 -16.4634 C.3 1 <0> -0.1211 28 C28 9.5816 -26.3064 -16.4718 C.3 1 <0> -0.1213 29 C29 10.2977 -26.7998 -17.7306 C.3 1 <0> -0.1261 30 C30 10.3185 -28.3296 -17.7390 C.3 1 <0> -0.1543 31 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 32 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 33 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0534 34 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 35 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 36 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 37 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0605 38 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0605 39 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0605 40 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 41 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0604 42 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0603 43 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0604 44 H14 1.6648 -4.1829 -4.6743 H 1 <0> 0.0603 45 H15 3.2146 -4.1667 -3.7990 H 1 <0> 0.0603 46 H16 2.7399 -6.4349 -2.9166 H 1 <0> 0.0603 47 H17 1.1901 -6.4511 -3.7919 H 1 <0> 0.0603 48 H18 2.4017 -6.2062 -5.9415 H 1 <0> 0.0603 49 H19 3.9515 -6.1900 -5.0662 H 1 <0> 0.0603 50 H20 3.4768 -8.4582 -4.1838 H 1 <0> 0.0603 51 H21 1.9270 -8.4744 -5.0591 H 1 <0> 0.0603 52 H22 3.1386 -8.2294 -7.2087 H 1 <0> 0.0603 53 H23 4.6884 -8.2132 -6.3334 H 1 <0> 0.0603 54 H24 4.2137 -10.4814 -5.4510 H 1 <0> 0.0603 55 H25 2.6639 -10.4976 -6.3263 H 1 <0> 0.0603 56 H26 3.8755 -10.2527 -8.4759 H 1 <0> 0.0603 57 H27 5.4252 -10.2365 -7.6006 H 1 <0> 0.0603 58 H28 4.9506 -12.5047 -6.7182 H 1 <0> 0.0603 59 H29 3.4008 -12.5209 -7.5935 H 1 <0> 0.0603 60 H30 4.6123 -12.2759 -9.7431 H 1 <0> 0.0603 61 H31 6.1621 -12.2597 -8.8678 H 1 <0> 0.0603 62 H32 5.6875 -14.5279 -7.9854 H 1 <0> 0.0603 63 H33 4.1377 -14.5441 -8.8608 H 1 <0> 0.0603 64 H34 5.3492 -14.2992 -11.0104 H 1 <0> 0.0603 65 H35 6.8990 -14.2830 -10.1350 H 1 <0> 0.0603 66 H36 6.4243 -16.5512 -9.2527 H 1 <0> 0.0603 67 H37 4.8746 -16.5674 -10.1280 H 1 <0> 0.0603 68 H38 6.0861 -16.3224 -12.2776 H 1 <0> 0.0603 69 H39 7.6359 -16.3062 -11.4023 H 1 <0> 0.0603 70 H40 7.1612 -18.5744 -10.5199 H 1 <0> 0.0603 71 H41 5.6115 -18.5906 -11.3952 H 1 <0> 0.0603 72 H42 6.8230 -18.3457 -13.5448 H 1 <0> 0.0603 73 H43 8.3728 -18.3295 -12.6695 H 1 <0> 0.0603 74 H44 7.8981 -20.5977 -11.7871 H 1 <0> 0.0603 75 H45 6.3483 -20.6139 -12.6624 H 1 <0> 0.0603 76 H46 7.5599 -20.3690 -14.8120 H 1 <0> 0.0603 77 H47 9.1097 -20.3528 -13.9367 H 1 <0> 0.0603 78 H48 8.6350 -22.6210 -13.0543 H 1 <0> 0.0603 79 H49 7.0852 -22.6372 -13.9296 H 1 <0> 0.0603 80 H50 8.2968 -22.3922 -16.0792 H 1 <0> 0.0604 81 H51 9.8466 -22.3760 -15.2039 H 1 <0> 0.0604 82 H52 9.3719 -24.6442 -14.3215 H 1 <0> 0.0604 83 H53 7.8221 -24.6604 -15.1968 H 1 <0> 0.0604 84 H54 9.0337 -24.4155 -17.3464 H 1 <0> 0.0605 85 H55 10.5834 -24.3993 -16.4711 H 1 <0> 0.0605 86 H56 10.1088 -26.6675 -15.5887 H 1 <0> 0.0605 87 H57 8.5590 -26.6837 -16.4641 H 1 <0> 0.0605 88 H58 9.7706 -26.4387 -18.6137 H 1 <0> 0.0602 89 H59 11.3203 -26.4225 -17.7383 H 1 <0> 0.0602 90 H60 10.8457 -28.6907 -16.8560 H 1 <0> 0.0533 91 H61 9.2959 -28.7069 -17.7313 H 1 <0> 0.0533 92 H62 10.8287 -28.6812 -18.6358 H 1 <0> 0.0534 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 42 1 19 6 43 1 20 7 8 1 21 7 44 1 22 7 45 1 23 8 9 1 24 8 46 1 25 8 47 1 26 9 10 1 27 9 48 1 28 9 49 1 29 10 11 1 30 10 50 1 31 10 51 1 32 11 12 1 33 11 52 1 34 11 53 1 35 12 13 1 36 12 54 1 37 12 55 1 38 13 14 1 39 13 56 1 40 13 57 1 41 14 15 1 42 14 58 1 43 14 59 1 44 15 16 1 45 15 60 1 46 15 61 1 47 16 17 1 48 16 62 1 49 16 63 1 50 17 18 1 51 17 64 1 52 17 65 1 53 18 19 1 54 18 66 1 55 18 67 1 56 19 20 1 57 19 68 1 58 19 69 1 59 20 21 1 60 20 70 1 61 20 71 1 62 21 22 1 63 21 72 1 64 21 73 1 65 22 23 1 66 22 74 1 67 22 75 1 68 23 24 1 69 23 76 1 70 23 77 1 71 24 25 1 72 24 78 1 73 24 79 1 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1.0159 3.5081 N.ar 1 <0> -0.5266 17 C9 2.1130 0.6056 4.5120 C.ar 1 <0> 0.3465 18 N4 1.7541 -0.3904 5.3011 N.ar 1 <0> -0.5733 19 C10 0.6066 -1.0353 5.1170 C.ar 1 <0> 0.4471 20 N5 0.2389 -2.0779 5.9495 N.pl3 1 <0> -0.7435 21 O2 1.3192 1.6034 -0.0019 O.3 1 <0> -0.5278 22 O3 0.0020 2.4914 -1.9922 O.3 1 <0> -0.5423 23 H5 -4.0842 2.7366 -0.8754 H 1 <0> 0.0746 24 H6 -3.1197 2.6417 -2.3684 H 1 <0> 0.0790 25 H7 -3.4898 1.1611 -1.4524 H 1 <0> 0.0698 26 H8 -2.6630 -0.4245 1.9814 H 1 <0> 0.2268 27 H9 3.0541 1.1021 4.6970 H 1 <0> 0.2074 28 H10 -0.6251 -1.8551 6.4009 H 1 <0> 0.3699 29 H11 0.8213 -2.3459 6.6774 H 1 <0> 0.3739 30 H12 1.8419 1.3296 -0.7680 H 1 <0> 0.3910 31 H13 -0.4498 2.8576 -2.7648 H 1 <0> 0.3874 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 15 1 18 11 12 1 19 12 13 2 20 12 26 1 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 17 27 1 28 18 19 ar 29 19 20 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC04096458 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1416 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1252 3 C3 -1.4163 -0.5350 0.0756 C.3 1 <0> -0.0968 4 C4 -2.0764 0.1074 1.3055 C.3 1 <0> -0.1202 5 C5 -1.2977 -0.1878 2.5844 C.3 1 <0> -0.0677 6 H1 -1.3420 -1.2602 2.7740 H 1 <0> 0.0696 7 C6 0.1764 0.2220 2.4631 C.3 1 <0> -0.0710 8 H2 0.2586 1.3009 2.3311 H 1 <0> 0.0870 9 C7 0.7518 -0.5240 1.2577 C.3 1 <0> -0.0778 10 H3 0.6134 -1.5994 1.3697 H 1 <0> 0.0839 11 C8 2.2040 -0.1836 0.8989 C.3 1 <0> -0.1122 12 C9 2.2738 -0.5532 -0.6080 C.3 1 <0> -0.1829 13 C10 0.8451 -0.4923 -1.1387 C.2 1 <0> 0.3809 14 O1 0.4693 -0.7791 -2.2500 O.2 1 <0> -0.4438 15 C11 0.8999 -0.2123 3.7427 C.3 1 <0> -0.0795 16 C12 0.2061 0.3862 4.9312 C.2 1 <0> -0.1613 17 C13 -1.0538 0.7104 4.9287 C.2 1 <0> -0.0973 18 C14 -1.9435 0.5327 3.7563 C.3 1 <0> -0.0177 19 C15 -3.2170 -0.2013 4.1855 C.3 1 <0> -0.1049 20 C16 -3.8458 0.5263 5.3756 C.3 1 <0> -0.1216 21 C17 -2.8844 0.4916 6.5651 C.3 1 <0> 0.1129 22 H4 -2.6296 -0.5427 6.7962 H 1 <0> 0.0994 23 C18 -1.6469 1.3019 6.1964 C.3 1 <0> -0.1130 24 O2 -3.5096 1.0931 7.7006 O.3 1 <0> -0.7763 25 S1 -3.1372 0.4466 9.0272 S.o2 1 <0> 2.7709 26 O3 -4.1021 0.9139 10.0104 O.2 1 <0> -1.0728 27 O4 -3.2142 -0.9928 8.8319 O.2 1 <0> -1.0974 28 O5 -1.7854 0.8805 9.3438 O.3 1 <0> -1.0911 29 C19 -2.3527 1.9312 3.2898 C.3 1 <0> -0.1512 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0603 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0573 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0839 33 H8 -1.9633 -0.2593 -0.8260 H 1 <0> 0.0680 34 H9 -1.4018 -1.6193 0.1855 H 1 <0> 0.0650 35 H10 -2.1246 1.1865 1.1600 H 1 <0> 0.0764 36 H11 -3.0895 -0.2814 1.4087 H 1 <0> 0.0665 37 H12 2.4004 0.8784 1.0465 H 1 <0> 0.0781 38 H13 2.8986 -0.7911 1.4791 H 1 <0> 0.0778 39 H14 2.9004 0.1631 -1.1395 H 1 <0> 0.0960 40 H15 2.6737 -1.5602 -0.7273 H 1 <0> 0.0958 41 H16 0.8817 -1.2994 3.8200 H 1 <0> 0.0729 42 H17 1.9330 0.1338 3.7120 H 1 <0> 0.0704 43 H18 0.7793 0.5554 5.8308 H 1 <0> 0.1093 44 H19 -3.9235 -0.2192 3.3557 H 1 <0> 0.0719 45 H20 -2.9683 -1.2226 4.4738 H 1 <0> 0.0675 46 H21 -4.0478 1.5620 5.1024 H 1 <0> 0.0764 47 H22 -4.7795 0.0350 5.6492 H 1 <0> 0.0724 48 H23 -0.9277 1.2192 7.0113 H 1 <0> 0.0901 49 H24 -1.8957 2.3501 6.0308 H 1 <0> 0.0855 50 H25 -3.0607 1.8466 2.4654 H 1 <0> 0.0612 51 H26 -2.8193 2.4678 4.1159 H 1 <0> 0.0628 52 H27 -1.4694 2.4756 2.9557 H 1 <0> 0.0532 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 37 1 24 11 38 1 25 12 13 1 26 12 39 1 27 12 40 1 28 13 14 2 29 15 16 1 30 15 41 1 31 15 42 1 32 16 17 2 33 16 43 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 44 1 40 19 45 1 41 20 21 1 42 20 46 1 43 20 47 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 25 26 2 51 25 27 2 52 25 28 1 53 29 50 1 54 29 51 1 55 29 52 1 @MOLECULE ZINC00895427 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxy-2-methyl-3-oxo-butanoic acid @ATOM 1 C1 -2.1456 -0.6868 1.3191 C.3 1 <0> -0.1889 2 C2 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.3206 3 O1 -1.9566 -0.8146 -1.0255 O.2 1 <0> -0.4131 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0413 5 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1163 6 C5 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4419 7 O2 0.0688 -0.7807 -2.2215 O.co2 1 <0> -0.6042 8 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5382 9 H1 -2.2120 0.2004 1.7757 H 1 <0> 0.0781 10 H2 -3.1468 -1.0729 1.1281 H 1 <0> 0.0714 11 H3 -1.6028 -1.3841 1.9571 H 1 <0> 0.0870 12 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0744 13 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0678 14 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0569 15 H7 0.7451 -1.4412 1.2202 H 1 <0> 0.3715 16 O4 2.0452 -0.6001 -1.2494 O.co2 1 <0> -0.7501 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 7 2 14 6 16 1 15 8 15 1 @MOLECULE ZINC03995631 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.1087 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1541 3 C3 -0.7970 -0.6857 0.8220 C.2 1 <0> -0.1851 4 C4 -0.7771 -2.1526 0.8139 C.2 1 <0> 0.5067 5 O1 -0.0266 -2.7502 0.0541 O.co2 1 <0> -0.6920 6 O2 -1.5109 -2.7786 1.5670 O.co2 1 <0> -0.6971 7 O3 1.3223 1.9974 0.0002 O.3 1 <0> -0.5702 8 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0490 9 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0454 10 H3 0.6644 -0.5315 -0.6685 H 1 <0> 0.1225 11 H4 -1.4592 -0.1583 1.4926 H 1 <0> 0.0957 12 H5 1.3855 2.9623 0.0047 H 1 <0> 0.3704 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 6 1 11 7 12 1 @MOLECULE ZINC04096507 55 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1206 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1181 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1450 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.1341 7 H1 -2.2249 -4.4827 0.8411 H 1 <0> 0.1087 8 C7 -4.2344 -4.6451 0.1414 C.2 1 <0> -0.1871 9 C8 -4.7117 -5.4786 -0.7495 C.2 1 <0> -0.1369 10 C9 -6.1189 -6.0008 -0.6150 C.3 1 <0> -0.0469 11 H2 -6.5957 -5.5748 0.2677 H 1 <0> 0.1027 12 C10 -6.9182 -5.6700 -1.8504 C.2 1 <0> -0.0652 13 C11 -7.3403 -6.7787 -2.4412 C.2 1 <0> -0.2410 14 C12 -6.9135 -7.9800 -1.7323 C.2 1 <0> 0.3869 15 O1 -7.1578 -9.1252 -2.0500 O.2 1 <0> -0.4343 16 C13 -6.1101 -7.5371 -0.5258 C.3 1 <0> -0.1396 17 H3 -5.0903 -7.9171 -0.5854 H 1 <0> 0.1119 18 C14 -6.7821 -8.0026 0.7675 C.3 1 <0> -0.0997 19 C15 -6.6505 -9.5218 0.8924 C.3 1 <0> -0.1273 20 C16 -7.3224 -9.9872 2.1858 C.3 1 <0> -0.1164 21 C17 -7.1908 -11.5064 2.3107 C.3 1 <0> -0.1206 22 C18 -7.8628 -11.9719 3.6041 C.3 1 <0> -0.0927 23 C19 -7.7312 -13.4911 3.7290 C.3 1 <0> -0.1841 24 C20 -8.3930 -13.9496 5.0029 C.2 1 <0> 0.4876 25 O2 -8.9210 -13.1366 5.7423 O.co2 1 <0> -0.7006 26 O3 -8.4005 -15.1335 5.2941 O.co2 1 <0> -0.7101 27 O4 -2.2631 -4.5849 -1.2221 O.3 1 <0> -0.5569 28 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0529 29 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0527 30 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 31 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0608 32 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0609 33 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0602 34 H10 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0596 35 H11 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0683 36 H12 -0.8854 -2.4246 0.8875 H 1 <0> 0.0619 37 H13 -3.3581 -2.2415 0.9121 H 1 <0> 0.0731 38 H14 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0658 39 H15 -4.8494 -4.3322 0.9722 H 1 <0> 0.1188 40 H16 -4.0967 -5.7915 -1.5803 H 1 <0> 0.1213 41 H17 -7.1190 -4.6695 -2.2039 H 1 <0> 0.1448 42 H18 -7.9329 -6.7913 -3.3441 H 1 <0> 0.1405 43 H19 -6.2994 -7.5247 1.6200 H 1 <0> 0.0742 44 H20 -7.8372 -7.7297 0.7474 H 1 <0> 0.0652 45 H21 -7.1331 -9.9996 0.0399 H 1 <0> 0.0738 46 H22 -5.5954 -9.7947 0.9126 H 1 <0> 0.0610 47 H23 -6.8398 -9.5094 3.0383 H 1 <0> 0.0592 48 H24 -8.3775 -9.7144 2.1656 H 1 <0> 0.0588 49 H25 -7.6735 -11.9843 1.4582 H 1 <0> 0.0549 50 H26 -6.1357 -11.7793 2.3309 H 1 <0> 0.0541 51 H27 -7.3801 -11.4941 4.4566 H 1 <0> 0.0567 52 H28 -8.9179 -11.6990 3.5839 H 1 <0> 0.0567 53 H29 -8.2138 -13.9689 2.8765 H 1 <0> 0.0543 54 H30 -6.6761 -13.7640 3.7491 H 1 <0> 0.0541 55 H31 -2.7489 -4.3018 -2.0088 H 1 <0> 0.3734 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 8 1 19 6 27 1 20 8 9 2 21 8 39 1 22 9 10 1 23 9 40 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 2 28 12 41 1 29 13 14 1 30 13 42 1 31 14 15 2 32 14 16 1 33 16 17 1 34 16 18 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 1 42 20 47 1 43 20 48 1 44 21 22 1 45 21 49 1 46 21 50 1 47 22 23 1 48 22 51 1 49 22 52 1 50 23 24 1 51 23 53 1 52 23 54 1 53 24 25 2 54 24 26 1 55 27 55 1 @MOLECULE ZINC04096671 48 51 0 0 0 SMALL USER_CHARGES 11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 1.1090 3.1686 -1.5836 C.3 1 <0> -0.1475 2 C2 1.1758 1.6452 -1.7086 C.3 1 <0> -0.0265 3 C3 2.4088 1.2122 -0.9534 C.3 1 <0> -0.1068 4 C4 3.0196 -0.0672 -1.5241 C.3 1 <0> -0.1613 5 C5 3.2851 0.1697 -2.9987 C.2 1 <0> 0.3888 6 O1 4.3709 -0.0408 -3.4975 O.2 1 <0> -0.4565 7 C6 2.1503 0.6687 -3.7881 C.2 1 <0> -0.2431 8 C7 1.1756 1.3326 -3.1725 C.2 1 <0> -0.0214 9 C8 -0.0347 1.7695 -3.9808 C.3 1 <0> -0.0961 10 C9 -1.2834 1.2159 -3.2849 C.3 1 <0> -0.1128 11 C10 -1.3132 1.6739 -1.8264 C.3 1 <0> -0.0813 12 H1 -1.2884 2.7628 -1.7833 H 1 <0> 0.1047 13 C11 -0.1028 1.0982 -1.0720 C.3 1 <0> -0.0585 14 H2 -0.1100 0.0116 -1.1573 H 1 <0> 0.0832 15 C12 -0.1447 1.4872 0.4027 C.3 1 <0> 0.1107 16 H3 0.6778 0.9969 0.9234 H 1 <0> 0.0611 17 C13 -1.4609 1.0571 1.0664 C.3 1 <0> -0.1315 18 C14 -2.5763 1.7340 0.2944 C.3 1 <0> -0.1193 19 C15 -2.5636 1.1491 -1.1437 C.3 1 <0> -0.0810 20 H4 -2.5546 0.0595 -1.1157 H 1 <0> 0.0808 21 C16 -3.8935 1.6622 -1.7106 C.3 1 <0> -0.1103 22 C17 -4.8517 1.5074 -0.4843 C.3 1 <0> -0.1771 23 C18 -3.9778 1.4799 0.7656 C.2 1 <0> 0.3786 24 O2 -4.3400 1.2921 1.9021 O.2 1 <0> -0.4399 25 C19 -2.3233 3.2419 0.2393 C.3 1 <0> -0.1473 26 O3 0.0115 2.9031 0.5162 O.3 1 <0> -0.5433 27 H5 1.3957 3.4633 -0.5741 H 1 <0> 0.0938 28 H6 1.7915 3.6224 -2.3022 H 1 <0> 0.0401 29 H7 0.0922 3.5055 -1.7855 H 1 <0> 0.0671 30 H8 3.1504 2.0096 -1.0011 H 1 <0> 0.0728 31 H9 2.1425 1.0418 0.0897 H 1 <0> 0.0845 32 H10 2.3806 -0.8262 -1.3991 H 1 <0> 0.0885 33 H11 3.9549 -0.2912 -1.0112 H 1 <0> 0.0902 34 H12 2.1081 0.4984 -4.8537 H 1 <0> 0.1354 35 H13 -0.0827 2.8579 -4.0153 H 1 <0> 0.0839 36 H14 0.0326 1.3695 -4.9925 H 1 <0> 0.0779 37 H15 -2.1743 1.5797 -3.7969 H 1 <0> 0.0740 38 H16 -1.2648 0.1267 -3.3206 H 1 <0> 0.0658 39 H17 -1.4767 1.3854 2.1056 H 1 <0> 0.0756 40 H18 -1.5798 -0.0253 1.0176 H 1 <0> 0.0761 41 H19 -3.8120 2.7096 -2.0012 H 1 <0> 0.0786 42 H20 -4.2174 1.0500 -2.5523 H 1 <0> 0.0792 43 H21 -5.3708 0.6572 -0.5721 H 1 <0> 0.0867 44 H22 -5.5479 2.3447 -0.4346 H 1 <0> 0.0971 45 H23 -3.2074 3.7445 -0.1530 H 1 <0> 0.0442 46 H24 -2.1104 3.6115 1.2424 H 1 <0> 0.0553 47 H25 -1.4720 3.4440 -0.4107 H 1 <0> 0.1178 48 H26 -0.0045 3.2288 1.4265 H 1 <0> 0.3690 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 34 1 18 8 9 1 19 9 10 1 20 9 35 1 21 9 36 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 26 1 33 17 18 1 34 17 39 1 35 17 40 1 36 18 23 1 37 18 19 1 38 18 25 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 41 1 43 21 42 1 44 22 23 1 45 22 43 1 46 22 44 1 47 23 24 2 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @MOLECULE ZINC19418965 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3616 0.0095 C.ar 1 <0> -0.1454 2 C2 1.1695 2.0833 0.0021 C.ar 1 <0> -0.0997 3 C3 2.3848 1.4354 -0.0136 C.ar 1 <0> -0.1295 4 C4 2.4283 0.0454 -0.0218 C.ar 1 <0> 0.0961 5 C5 1.2225 -0.6835 -0.0137 C.ar 1 <0> -0.0978 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0713 7 C7 1.6088 -2.0882 -0.0263 C.2 1 <0> -0.1591 8 C8 2.9566 -2.1372 -0.0397 C.2 1 <0> 0.0694 9 N1 3.4598 -0.8692 -0.0378 N.pl3 1 <0> -0.5861 10 H1 4.4034 -0.6444 -0.0464 H 1 <0> 0.4138 11 C9 3.7316 -3.4345 -0.0523 C.3 1 <0> 0.1245 12 N2 2.8254 -4.5211 0.3537 N.3 1 <0> -0.6853 13 C10 1.5870 -4.5132 -0.4375 C.3 1 <0> 0.0560 14 C11 0.7260 -3.3100 -0.0273 C.3 1 <0> -0.0425 15 H2 -0.9614 1.8843 0.0259 H 1 <0> 0.1229 16 H3 1.1388 3.1629 0.0083 H 1 <0> 0.1256 17 H4 3.3020 2.0056 -0.0198 H 1 <0> 0.1194 18 H5 -0.9252 -0.5577 0.0086 H 1 <0> 0.1211 19 H6 4.1088 -3.6271 -1.0567 H 1 <0> 0.0518 20 H7 4.5651 -3.3710 0.6473 H 1 <0> 0.0906 21 H8 3.2861 -5.4169 0.2954 H 1 <0> 0.3535 22 H9 1.8330 -4.4399 -1.4969 H 1 <0> 0.0367 23 H10 1.0338 -5.4347 -0.2558 H 1 <0> 0.0824 24 H11 0.3182 -3.4712 0.9706 H 1 <0> 0.0782 25 H12 -0.0865 -3.1773 -0.7416 H 1 <0> 0.0748 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 14 1 14 7 8 2 15 8 9 1 16 8 11 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 1 22 12 21 1 23 13 14 1 24 13 22 1 25 13 23 1 26 14 24 1 27 14 25 1 @MOLECULE ZINC18153302 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3956 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5212 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2529 4 N2 3.5704 1.9439 -0.0216 N.pl3 1 <0> -0.5548 5 C3 4.3979 0.8610 -0.0354 C.2 1 <0> 0.2255 6 N3 3.6921 -0.2330 -0.0345 N.2 1 <0> -0.4295 7 C4 2.3764 0.0832 -0.0202 C.2 1 <0> -0.1032 8 C5 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5731 9 N4 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6440 10 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5061 11 H1 -0.9686 1.8618 0.0259 H 1 <0> 0.2207 12 H2 5.4770 0.9040 -0.0455 H 1 <0> 0.2305 13 H3 3.8436 2.8746 -0.0192 H 1 <0> 0.4326 14 H4 -0.8330 -0.4976 0.0074 H 1 <0> 0.4280 @BOND 1 1 9 1 2 1 2 2 3 1 11 1 4 2 3 1 5 3 7 2 6 3 4 1 7 4 5 1 8 4 13 1 9 5 6 2 10 5 12 1 11 6 7 1 12 7 8 1 13 8 9 am 14 8 10 2 15 9 14 1 @MOLECULE ZINC00901672 15 14 0 0 0 SMALL USER_CHARGES 2-amino-3-oxo-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1888 2 C2 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3707 3 O1 -1.7103 2.2532 1.1502 O.2 1 <0> -0.4508 4 C3 -0.1853 1.2075 2.6097 C.3 1 <0> -0.0597 5 H1 0.1269 0.2575 2.6023 H 1 <0> 0.1477 6 C4 0.9683 2.1130 2.9565 C.2 1 <0> 0.4603 7 O2 0.7953 3.0579 3.6894 O.co2 1 <0> -0.5956 8 H2 0.0009 0.0859 0.0025 H 1 <0> 0.0917 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.1190 10 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0947 11 H5 -1.5823 2.3170 3.6370 H 1 <0> 0.4424 12 H6 -2.0072 0.7217 3.4362 H 1 <0> 0.4259 13 O3 2.1878 1.8699 2.4513 O.co2 1 <0> -0.6822 14 N1 -1.2366 1.3588 3.6310 N.4 1 <0> -0.6179 15 H7 -0.8447 1.1383 4.5540 H 1 <0> 0.4425 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 2 11 6 13 1 12 11 14 1 13 12 14 1 14 14 15 1 @MOLECULE ZINC25627601 16 16 0 0 0 SMALL USER_CHARGES 3-(1H-imidazol-4-yl)-2-oxo-propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0237 2 C2 1.2963 -0.3761 -0.0123 C.2 1 <0> -0.0314 3 N1 2.0475 0.7351 -0.0135 N.pl3 1 <0> -0.5167 4 C3 1.2679 1.7816 -0.0005 C.2 1 <0> 0.1692 5 N2 -0.0165 1.3646 0.0095 N.2 1 <0> -0.5035 6 H1 3.1447 0.6572 -0.0243 H 1 <0> 0.4474 7 C4 1.8104 -1.7926 -0.0249 C.3 1 <0> -0.0979 8 C5 2.7367 -1.9805 -1.1986 C.2 1 <0> 0.3229 9 O1 2.9567 -1.0590 -1.9478 O.2 1 <0> -0.4450 10 C6 3.3814 -3.3035 -1.4350 C.2 1 <0> 0.4289 11 O2 3.1605 -4.2287 -0.6828 O.co2 1 <0> -0.6071 12 O3 4.2087 -3.4713 -2.4834 O.co2 1 <0> -0.7181 13 H2 -0.7177 -0.6983 0.0057 H 1 <0> 0.1562 14 H3 1.4761 2.7597 0.0027 H 1 <0> 0.1878 15 H4 2.3564 -1.9928 0.9088 H 1 <0> 0.1092 16 H5 0.9635 -2.4893 -0.1110 H 1 <0> 0.1221 @BOND 1 1 5 1 2 1 2 2 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 14 1 10 7 8 1 11 7 15 1 12 7 16 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC04096681 43 46 0 0 0 SMALL USER_CHARGES 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one @ATOM 1 C1 1.3689 3.1745 -0.2236 C.3 1 <0> -0.1446 2 C2 1.4308 1.6618 -0.0027 C.3 1 <0> -0.1257 3 C3 2.1861 1.0188 -1.1460 C.3 1 <0> -0.0976 4 C4 1.4946 1.4369 -2.4580 C.3 1 <0> -0.1133 5 C5 0.0260 1.0388 -2.4391 C.3 1 <0> -0.0456 6 H1 -0.0253 -0.0473 -2.3616 H 1 <0> 0.0795 7 C6 -0.6774 1.4260 -3.7069 C.ar 1 <0> -0.0606 8 C7 0.0511 1.3240 -4.8997 C.ar 1 <0> -0.1308 9 C8 -0.5475 1.6488 -6.1029 C.ar 1 <0> 0.0785 10 C9 -1.8807 2.0489 -6.1207 C.ar 1 <0> 0.0794 11 C10 -2.5884 2.1216 -4.9359 C.ar 1 <0> -0.1317 12 C11 -1.9833 1.7991 -3.7270 C.ar 1 <0> -0.0650 13 C12 -2.8169 1.9125 -2.4777 C.3 1 <0> -0.0807 14 C13 -2.1605 1.1858 -1.3046 C.3 1 <0> -0.1139 15 C14 -0.6967 1.6208 -1.2321 C.3 1 <0> -0.0740 16 H2 -0.6226 2.7080 -1.2579 H 1 <0> 0.0878 17 C15 -0.0128 1.0861 0.0099 C.3 1 <0> -0.0776 18 H3 0.0018 -0.0038 0.0040 H 1 <0> 0.0849 19 C16 -0.5294 1.6169 1.3531 C.3 1 <0> -0.1129 20 C17 0.6980 1.4253 2.2857 C.3 1 <0> -0.1756 21 C18 1.9293 1.3942 1.3857 C.2 1 <0> 0.3804 22 O1 3.0717 1.1949 1.7225 O.2 1 <0> -0.4372 23 O2 -2.4836 2.3660 -7.2977 O.3 1 <0> -0.4882 24 O3 0.1613 1.5776 -7.2613 O.3 1 <0> -0.4886 25 H4 0.7243 3.6258 0.5307 H 1 <0> 0.0644 26 H5 2.3715 3.5947 -0.1434 H 1 <0> 0.0597 27 H6 0.9669 3.3807 -1.2156 H 1 <0> 0.0802 28 H7 3.2198 1.3645 -1.1468 H 1 <0> 0.0733 29 H8 2.1586 -0.0660 -1.0433 H 1 <0> 0.0681 30 H9 1.5726 2.5176 -2.5769 H 1 <0> 0.0718 31 H10 1.9890 0.9470 -3.2969 H 1 <0> 0.0700 32 H11 1.0852 1.0130 -4.8835 H 1 <0> 0.1363 33 H12 -3.6225 2.4327 -4.9495 H 1 <0> 0.1317 34 H13 -3.7988 1.4770 -2.6631 H 1 <0> 0.0776 35 H14 -2.9360 2.9658 -2.2236 H 1 <0> 0.0784 36 H15 -2.2167 0.1086 -1.4614 H 1 <0> 0.0677 37 H16 -2.6688 1.4494 -0.3771 H 1 <0> 0.0746 38 H17 -0.7960 2.6710 1.2759 H 1 <0> 0.0794 39 H18 -1.3767 1.0268 1.7024 H 1 <0> 0.0789 40 H19 0.6003 0.5694 2.7936 H 1 <0> 0.0889 41 H20 0.7687 2.2571 2.9865 H 1 <0> 0.0978 42 H21 -2.4072 3.2990 -7.5399 H 1 <0> 0.3870 43 H22 0.6173 2.3978 -7.4945 H 1 <0> 0.3873 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 24 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 33 1 27 12 13 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 22 2 45 23 42 1 46 24 43 1 @MOLECULE ZINC04096682 46 49 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one @ATOM 1 C1 -4.4775 -0.2313 1.5516 C.3 1 <0> -0.1453 2 C2 -4.4298 1.1637 2.1783 C.3 1 <0> -0.1254 3 C3 -5.0461 2.1554 1.2152 C.3 1 <0> -0.0972 4 C4 -4.3037 2.0246 -0.1285 C.3 1 <0> -0.1138 5 C5 -2.8108 2.2535 0.0586 C.3 1 <0> -0.0451 6 H1 -2.6807 3.2736 0.4201 H 1 <0> 0.0802 7 C6 -2.0597 2.1212 -1.2349 C.ar 1 <0> -0.0367 8 C7 -2.6841 2.5400 -2.4021 C.ar 1 <0> -0.1964 9 C8 -2.0334 2.4513 -3.6187 C.ar 1 <0> 0.1020 10 C9 -0.7412 1.9365 -3.6703 C.ar 1 <0> 0.0746 11 C10 -0.1250 1.5169 -2.5067 C.ar 1 <0> -0.1085 12 C11 -0.7820 1.6045 -1.2849 C.ar 1 <0> -0.0954 13 C12 -0.0477 1.1188 -0.0627 C.3 1 <0> -0.0762 14 C13 -0.7279 1.5970 1.2194 C.3 1 <0> -0.1136 15 C14 -2.2224 1.3010 1.1075 C.3 1 <0> -0.0744 16 H2 -2.3736 0.2673 0.7969 H 1 <0> 0.0888 17 C15 -2.9479 1.5709 2.4102 C.3 1 <0> -0.0770 18 H3 -2.8601 2.6202 2.6918 H 1 <0> 0.0861 19 C16 -2.5731 0.6573 3.5844 C.3 1 <0> -0.1139 20 C17 -3.8428 0.7171 4.4771 C.3 1 <0> -0.1756 21 C18 -5.0009 1.1049 3.5630 C.2 1 <0> 0.3812 22 O1 -6.1437 1.3207 3.8884 O.2 1 <0> -0.4374 23 O2 -0.0881 1.8473 -4.8599 O.3 1 <0> -0.4870 24 O3 -2.6516 2.8646 -4.7573 O.3 1 <0> -0.3079 25 C19 -3.9771 3.3817 -4.6248 C.3 1 <0> 0.0247 26 H4 -3.9408 -0.9343 2.1885 H 1 <0> 0.0637 27 H5 -5.5152 -0.5498 1.4526 H 1 <0> 0.0597 28 H6 -4.0105 -0.2034 0.5671 H 1 <0> 0.0815 29 H7 -6.1032 1.9285 1.0771 H 1 <0> 0.0729 30 H8 -4.9322 3.1675 1.6035 H 1 <0> 0.0677 31 H9 -4.6953 2.7626 -0.8285 H 1 <0> 0.0668 32 H10 -4.4660 1.0255 -0.5328 H 1 <0> 0.0723 33 H11 -3.6868 2.9390 -2.3593 H 1 <0> 0.1338 34 H12 0.8774 1.1170 -2.5470 H 1 <0> 0.1345 35 H13 -0.0252 0.0290 -0.0696 H 1 <0> 0.0762 36 H14 0.9744 1.4968 -0.0867 H 1 <0> 0.0753 37 H15 -0.3124 1.0664 2.0761 H 1 <0> 0.0735 38 H16 -0.5733 2.6692 1.3398 H 1 <0> 0.0668 39 H17 -2.3901 -0.3605 3.2396 H 1 <0> 0.0792 40 H18 -1.7064 1.0481 4.1175 H 1 <0> 0.0793 41 H19 -3.9979 -0.1774 4.8964 H 1 <0> 0.0894 42 H20 -3.7152 1.4670 5.2578 H 1 <0> 0.0973 43 H21 0.4288 2.6330 -5.0846 H 1 <0> 0.3865 44 H22 -4.3527 3.6742 -5.6054 H 1 <0> 0.1020 45 H23 -4.6257 2.6148 -4.2013 H 1 <0> 0.0558 46 H24 -3.9641 4.2506 -3.9668 H 1 <0> 0.0551 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 24 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 2 45 23 43 1 46 24 25 1 47 25 44 1 48 25 45 1 49 25 46 1 @MOLECULE ZINC03860283 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2226 1.5036 0.1519 C.3 1 <0> -0.1549 2 C2 0.0019 -0.0024 0.0022 C.3 1 <0> -0.0846 3 H1 0.5222 -0.2008 -0.9348 H 1 <0> 0.0755 4 C3 -1.3486 -0.7215 -0.0021 C.3 1 <0> -0.1177 5 C4 -2.1438 -0.3056 -1.2413 C.3 1 <0> -0.1215 6 C5 -3.4943 -1.0247 -1.2456 C.3 1 <0> -0.1151 7 C6 -4.2895 -0.6089 -2.4849 C.3 1 <0> -0.0982 8 C7 -5.5850 -1.4198 -2.5553 C.3 1 <0> -0.1491 9 C8 -4.6247 0.8815 -2.3993 C.3 1 <0> -0.1493 10 C9 0.8467 -0.5109 1.1722 C.3 1 <0> -0.0722 11 H2 0.3734 -0.2523 2.1194 H 1 <0> 0.0685 12 C10 1.0384 -2.0446 1.0691 C.3 1 <0> -0.1208 13 C11 2.5711 -2.2929 1.0324 C.3 1 <0> -0.1162 14 C12 3.1381 -1.0429 1.7144 C.3 1 <0> -0.0825 15 H3 2.9925 -1.0993 2.7932 H 1 <0> 0.0706 16 C13 2.2514 0.0786 1.1050 C.3 1 <0> -0.0549 17 C14 2.4971 1.3399 1.9095 C.3 1 <0> -0.1066 18 C15 3.9661 1.7405 1.6940 C.3 1 <0> -0.1198 19 C16 4.9152 0.6176 2.0988 C.3 1 <0> -0.0679 20 H4 4.8258 0.4509 3.1722 H 1 <0> 0.0641 21 C17 4.5835 -0.7126 1.3931 C.3 1 <0> -0.0744 22 H5 4.7068 -0.5932 0.3167 H 1 <0> 0.0827 23 C18 5.5094 -1.8127 1.9161 C.3 1 <0> -0.1125 24 C19 6.9591 -1.4385 1.6054 C.3 1 <0> -0.1156 25 C20 7.3132 -0.1159 2.2902 C.3 1 <0> -0.0677 26 H6 7.2226 -0.2286 3.3705 H 1 <0> 0.0759 27 C21 6.3581 1.0158 1.7794 C.3 1 <0> -0.0506 28 C22 6.6787 2.3270 2.5027 C.3 1 <0> -0.1076 29 C23 8.0890 2.7901 2.1260 C.3 1 <0> -0.1666 30 C24 9.0557 1.6667 2.4308 C.2 1 <0> 0.3567 31 C25 8.7596 0.2481 1.9313 C.3 1 <0> -0.1651 32 O1 10.0423 1.8610 3.0994 O.2 1 <0> -0.4615 33 C26 6.5104 1.2144 0.2700 C.3 1 <0> -0.1506 34 C27 2.6450 0.3122 -0.3549 C.3 1 <0> -0.1516 35 H7 0.7405 2.0099 0.2161 H 1 <0> 0.0628 36 H8 -0.7724 1.8766 -0.7122 H 1 <0> 0.0525 37 H9 -0.7959 1.6971 1.0585 H 1 <0> 0.0512 38 H10 -1.1864 -1.7992 -0.0192 H 1 <0> 0.0629 39 H11 -1.9064 -0.4522 0.8948 H 1 <0> 0.0582 40 H12 -2.3060 0.7721 -1.2242 H 1 <0> 0.0655 41 H13 -1.5860 -0.5749 -2.1382 H 1 <0> 0.0580 42 H14 -3.3321 -2.1024 -1.2628 H 1 <0> 0.0594 43 H15 -4.0521 -0.7555 -0.3487 H 1 <0> 0.0600 44 H16 -3.6942 -0.7967 -3.3784 H 1 <0> 0.0675 45 H17 -6.1803 -1.2320 -1.6617 H 1 <0> 0.0535 46 H18 -6.1515 -1.1235 -3.4381 H 1 <0> 0.0534 47 H19 -5.3462 -2.4815 -2.6162 H 1 <0> 0.0532 48 H20 -3.7018 1.4592 -2.3491 H 1 <0> 0.0561 49 H21 -5.1912 1.1778 -3.2822 H 1 <0> 0.0520 50 H22 -5.2200 1.0693 -1.5057 H 1 <0> 0.0531 51 H23 0.6006 -2.5356 1.9381 H 1 <0> 0.0597 52 H24 0.5768 -2.4188 0.1553 H 1 <0> 0.0658 53 H25 2.8300 -3.1900 1.5948 H 1 <0> 0.0609 54 H26 2.9255 -2.3654 0.0042 H 1 <0> 0.0656 55 H27 1.8403 2.1365 1.5601 H 1 <0> 0.0669 56 H28 2.3168 1.1464 2.9669 H 1 <0> 0.0601 57 H29 4.1206 1.9755 0.6409 H 1 <0> 0.0700 58 H30 4.1856 2.6254 2.2913 H 1 <0> 0.0619 59 H31 5.3823 -1.9139 2.9939 H 1 <0> 0.0605 60 H32 5.2646 -2.7568 1.4293 H 1 <0> 0.0642 61 H33 7.6218 -2.2236 1.9695 H 1 <0> 0.0628 62 H34 7.0828 -1.3327 0.5276 H 1 <0> 0.0665 63 H35 5.9562 3.0889 2.2101 H 1 <0> 0.0809 64 H36 6.6243 2.1699 3.5799 H 1 <0> 0.0666 65 H37 8.1258 3.0281 1.0630 H 1 <0> 0.1004 66 H38 9.4395 -0.4824 2.3696 H 1 <0> 0.0897 67 H39 8.3540 3.6719 2.7093 H 1 <0> 0.0882 68 H40 8.8765 0.2544 0.8476 H 1 <0> 0.0941 69 H41 5.8341 2.0017 -0.0630 H 1 <0> 0.0616 70 H42 7.5380 1.4980 0.0427 H 1 <0> 0.0559 71 H43 6.2676 0.2850 -0.2451 H 1 <0> 0.0633 72 H44 2.0115 1.0897 -0.7820 H 1 <0> 0.0591 73 H45 3.6879 0.6253 -0.4044 H 1 <0> 0.0623 74 H46 2.5159 -0.6119 -0.9183 H 1 <0> 0.0543 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 1 55 24 61 1 56 24 62 1 57 25 26 1 58 25 27 1 59 25 31 1 60 27 28 1 61 27 33 1 62 28 63 1 63 28 64 1 64 28 29 1 65 29 65 1 66 29 67 1 67 29 30 1 68 30 31 1 69 30 32 2 70 31 66 1 71 31 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC00901212 7 6 0 0 0 SMALL USER_CHARGES prop-2-enenitrile @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1020 2 C2 -1.1737 1.7253 0.0170 C.2 1 <0> -0.0975 3 C3 -2.4040 0.9926 0.0188 C.1 1 <0> 0.2331 4 N1 -3.3800 0.4113 0.0203 N.1 1 <0> -0.4247 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1075 6 H2 0.9153 1.6285 0.0021 H 1 <0> 0.1284 7 H3 -1.1884 2.8052 0.0229 H 1 <0> 0.1552 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 4 3 @MOLECULE ZINC03847274 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1485 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0233 3 C3 0.6836 -0.4846 -1.2523 C.ar 1 <0> -0.0830 4 C4 -0.0339 -0.4746 -2.4399 C.ar 1 <0> -0.0972 5 C5 0.5539 -0.9042 -3.6160 C.ar 1 <0> 0.0866 6 C6 1.8729 -1.3489 -3.6065 C.ar 1 <0> 0.0943 7 C7 2.5840 -1.3584 -2.4198 C.ar 1 <0> -0.1294 8 C8 1.9895 -0.9272 -1.2435 C.ar 1 <0> -0.0942 9 C9 2.7989 -0.9616 0.0280 C.3 1 <0> -0.0988 10 C10 2.1267 -0.0948 1.0934 C.3 1 <0> -0.0117 11 N1 0.7118 -0.4842 1.1910 N.4 1 <0> -0.4790 12 O1 2.4599 -1.7715 -4.7582 O.3 1 <0> -0.4854 13 O2 -0.1543 -0.8927 -4.7770 O.3 1 <0> -0.4812 14 C11 -1.4136 -0.5202 0.0262 C.2 1 <0> 0.5028 15 O3 -2.1843 -0.2282 -0.8722 O.co2 1 <0> -0.6225 16 O4 -1.7881 -1.2298 0.9442 O.co2 1 <0> -0.6643 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0686 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1042 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0777 20 H4 -1.0571 -0.1290 -2.4461 H 1 <0> 0.1793 21 H5 3.6075 -1.7030 -2.4095 H 1 <0> 0.1382 22 H6 2.8669 -1.9887 0.3866 H 1 <0> 0.1006 23 H7 3.8009 -0.5808 -0.1698 H 1 <0> 0.1165 24 H8 2.6165 -0.2507 2.0546 H 1 <0> 0.1326 25 H9 2.1981 0.9552 0.8094 H 1 <0> 0.1299 26 H10 0.3044 -0.0720 2.0170 H 1 <0> 0.4297 27 H11 2.9082 -1.0708 -5.2513 H 1 <0> 0.3907 28 H12 -0.0809 -0.0666 -5.2743 H 1 <0> 0.3901 29 H13 0.6411 -1.4894 1.2436 H 1 <0> 0.4301 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 11 1 6 2 3 1 7 2 14 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 20 1 12 5 6 ar 13 5 13 1 14 6 7 ar 15 6 12 1 16 7 8 ar 17 7 21 1 18 8 9 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 29 1 27 12 27 1 28 13 28 1 29 14 15 2 30 14 16 1 @MOLECULE ZINC00901213 10 9 0 0 0 SMALL USER_CHARGES prop-2-en-1-ol @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1789 2 C2 -1.1558 1.7153 0.0169 C.2 1 <0> -0.1587 3 C3 -1.1763 3.2222 0.0251 C.3 1 <0> 0.1002 4 O1 -2.1398 3.6907 -0.9204 O.3 1 <0> -0.5721 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1052 6 H2 0.9153 1.6285 0.0021 H 1 <0> 0.0984 7 H3 -2.0837 1.1627 0.0183 H 1 <0> 0.1154 8 H4 -1.4424 3.5764 1.0210 H 1 <0> 0.0564 9 H5 -0.1899 3.6004 -0.2435 H 1 <0> 0.0516 10 H6 -2.2071 4.6541 -0.9689 H 1 <0> 0.3824 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 8 1 8 3 9 1 9 4 10 1 @MOLECULE ZINC04096634 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2350 0.7958 0.4141 C.3 1 <0> -0.2046 2 C2 -0.0219 -0.0010 0.0083 C.2 1 <0> 0.3388 3 O1 0.9428 -0.0435 0.7335 O.2 1 <0> -0.4451 4 C3 -0.0127 -0.7447 -1.3023 C.3 1 <0> 0.0976 5 C4 1.4425 -0.9559 -1.7894 C.3 1 <0> -0.1484 6 C5 1.6311 -2.4887 -1.9541 C.3 1 <0> -0.1135 7 C6 0.1976 -2.9901 -2.1609 C.3 1 <0> -0.0773 8 H1 -0.1430 -2.7582 -3.1700 H 1 <0> 0.0822 9 C7 -0.5842 -2.1470 -1.1183 C.3 1 <0> -0.0406 10 C8 -2.0602 -2.3194 -1.4226 C.3 1 <0> -0.0938 11 C9 -2.4040 -3.7963 -1.1743 C.3 1 <0> -0.1228 12 C10 -1.5425 -4.7281 -2.0221 C.3 1 <0> -0.0680 13 H2 -1.7838 -4.5594 -3.0715 H 1 <0> 0.0663 14 C11 -0.0408 -4.4565 -1.8484 C.3 1 <0> -0.0710 15 H3 0.2579 -4.6768 -0.8235 H 1 <0> 0.0820 16 C12 0.7346 -5.3254 -2.8449 C.3 1 <0> -0.0822 17 C13 0.3619 -6.7648 -2.6398 C.2 1 <0> -0.1532 18 C14 -0.7828 -7.1369 -2.1466 C.2 1 <0> -0.1053 19 C15 -1.8644 -6.1741 -1.6834 C.3 1 <0> -0.0120 20 C16 -3.1902 -6.5816 -2.3325 C.3 1 <0> -0.1054 21 C17 -3.4924 -8.0431 -1.9956 C.3 1 <0> -0.1131 22 C18 -2.4062 -8.9438 -2.5861 C.3 1 <0> 0.1096 23 H4 -2.3360 -8.7721 -3.6602 H 1 <0> 0.0487 24 C19 -1.0509 -8.6248 -1.9935 C.3 1 <0> -0.1197 25 O2 -2.7382 -10.3123 -2.3432 O.3 1 <0> -0.5680 26 C20 -2.0405 -6.2818 -0.1674 C.3 1 <0> -0.1496 27 C21 -0.2774 -2.6515 0.2931 C.3 1 <0> -0.1581 28 O3 -0.7658 -0.0279 -2.2827 O.3 1 <0> -0.5363 29 H5 -1.1394 1.8167 0.0444 H 1 <0> 0.0963 30 H6 -2.1288 0.3381 -0.0097 H 1 <0> 0.0909 31 H7 -1.3141 0.8090 1.5011 H 1 <0> 0.0845 32 H8 1.5932 -0.4554 -2.7459 H 1 <0> 0.0777 33 H9 2.1442 -0.5699 -1.0499 H 1 <0> 0.0826 34 H10 2.2467 -2.7101 -2.8260 H 1 <0> 0.0707 35 H11 2.0654 -2.9229 -1.0536 H 1 <0> 0.0713 36 H12 -2.6520 -1.6844 -0.7634 H 1 <0> 0.0632 37 H13 -2.2574 -2.0620 -2.4633 H 1 <0> 0.0747 38 H14 -2.2449 -4.0258 -0.1207 H 1 <0> 0.0737 39 H15 -3.4533 -3.9627 -1.4182 H 1 <0> 0.0649 40 H16 0.4830 -5.0255 -3.8622 H 1 <0> 0.0739 41 H17 1.8050 -5.1997 -2.6816 H 1 <0> 0.0717 42 H18 1.0767 -7.5264 -2.9146 H 1 <0> 0.1042 43 H19 -3.9912 -5.9476 -1.9522 H 1 <0> 0.0736 44 H20 -3.1165 -6.4654 -3.4138 H 1 <0> 0.0643 45 H21 -3.5180 -8.1678 -0.9131 H 1 <0> 0.0741 46 H22 -4.4600 -8.3193 -2.4147 H 1 <0> 0.0710 47 H23 -0.2603 -9.1927 -2.4840 H 1 <0> 0.0725 48 H24 -1.0877 -8.8843 -0.9355 H 1 <0> 0.0765 49 H25 -2.0917 -10.9416 -2.6912 H 1 <0> 0.3779 50 H26 -2.8557 -5.6319 0.1508 H 1 <0> 0.0658 51 H27 -2.2726 -7.3129 0.0991 H 1 <0> 0.0579 52 H28 -1.1186 -5.9771 0.3280 H 1 <0> 0.0546 53 H29 -0.8127 -2.0420 1.0212 H 1 <0> 0.0528 54 H30 -0.5953 -3.6901 0.3848 H 1 <0> 0.0782 55 H31 0.7944 -2.5819 0.4789 H 1 <0> 0.0652 56 H32 -0.4363 0.8645 -2.4567 H 1 <0> 0.3779 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 32 1 12 5 33 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 27 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 2 36 17 42 1 37 18 24 1 38 18 19 1 39 19 20 1 40 19 26 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 24 1 49 22 25 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC04096690 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.5279 5.4544 2.6557 C.3 1 <0> 0.1373 2 C2 1.3341 4.3405 1.9848 C.3 1 <0> 0.0907 3 H1 1.8561 3.7473 2.7356 H 1 <0> 0.0889 4 C3 2.3431 4.9410 0.9738 C.3 1 <0> 0.0425 5 H2 1.9151 5.7978 0.4535 H 1 <0> 0.0955 6 C4 2.5425 3.7410 0.0083 C.3 1 <0> 0.0625 7 H3 3.2938 3.0525 0.3952 H 1 <0> 0.0905 8 C5 1.1449 3.0852 0.0077 C.3 1 <0> 0.2812 9 O1 0.4701 3.5031 1.2001 O.3 1 <0> -0.3414 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0559 11 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5547 12 O3 0.4083 3.5107 -1.1406 O.3 1 <0> -0.5366 13 O4 2.8921 4.1943 -1.3010 O.3 1 <0> -0.5326 14 O5 3.5692 5.2933 1.6176 O.3 1 <0> -0.5420 15 O6 -0.3604 4.8853 3.6196 O.3 1 <0> -0.7515 16 P1 -1.3633 5.7689 4.5171 P.3 1 <0> 2.1345 17 O7 -0.5941 6.8054 5.2412 O.2 1 <0> -1.1667 18 H4 1.2079 6.1465 3.1524 H 1 <0> 0.0543 19 H5 -0.0490 5.9901 1.9018 H 1 <0> 0.0413 20 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0584 21 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0600 22 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3778 23 H9 -0.4814 3.1362 -1.1981 H 1 <0> 0.3875 24 H10 3.7618 4.6139 -1.3527 H 1 <0> 0.3726 25 H11 4.2306 5.6732 1.0231 H 1 <0> 0.3738 26 O8 -2.4531 6.4758 3.5660 O.3 1 <0> -1.2000 27 O9 -2.1132 4.8180 5.5780 O.3 1 <0> -1.1801 @BOND 1 1 2 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 22 1 21 12 23 1 22 13 24 1 23 14 25 1 24 15 16 1 25 16 17 2 26 16 26 1 27 16 27 1 @MOLECULE ZINC00895425 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxy-2-methyl-3-oxo-butanoic acid @ATOM 1 C1 1.3155 0.7921 2.4921 C.3 1 <0> -0.1935 2 C2 2.0519 1.1207 1.2190 C.2 1 <0> 0.3225 3 O1 3.2554 1.0306 1.1771 O.2 1 <0> -0.4167 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0409 5 C4 1.1449 3.0852 0.0077 C.3 1 <0> -0.1156 6 C5 2.0284 1.1339 -1.2418 C.2 1 <0> 0.4428 7 O2 3.2227 0.9560 -1.1999 O.co2 1 <0> -0.6052 8 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5384 9 H1 0.3336 0.9194 2.3516 H 1 <0> 0.0767 10 H2 1.5118 -0.2439 2.7683 H 1 <0> 0.0819 11 H3 1.6569 1.4517 3.2899 H 1 <0> 0.0825 12 H4 0.6082 3.3946 0.9045 H 1 <0> 0.0570 13 H5 2.1345 3.5420 0.0007 H 1 <0> 0.0681 14 H6 0.5912 3.4042 -0.8753 H 1 <0> 0.0743 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3718 16 O4 1.3625 0.9505 -2.3927 O.co2 1 <0> -0.7491 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 7 2 14 6 16 1 15 8 15 1 @MOLECULE ZINC05925699 17 16 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)butanoic acid @ATOM 1 C1 -0.3439 3.9007 1.2129 C.3 1 <0> -0.1607 2 C2 -1.4165 2.8114 1.2733 C.3 1 <0> -0.0911 3 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1386 4 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0733 5 C4 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1019 6 O1 -2.4666 0.1943 -1.2063 O.3 1 <0> -0.5577 7 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4710 8 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6310 9 H2 0.6415 3.4378 1.1598 H 1 <0> 0.1029 10 H3 -0.5031 4.5187 0.3292 H 1 <0> 0.0408 11 H4 -0.4059 4.5217 2.1066 H 1 <0> 0.0318 12 H5 -2.4019 3.2743 1.3264 H 1 <0> 0.0439 13 H6 -1.2574 2.1933 2.1570 H 1 <0> 0.0522 14 H7 -2.3587 0.2426 0.8564 H 1 <0> 0.0421 15 H8 -3.4271 1.4585 0.1158 H 1 <0> 0.0254 16 H9 -3.1697 -0.4659 -1.2757 H 1 <0> 0.3613 17 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7675 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 1 12 5 14 1 13 5 15 1 14 6 16 1 15 7 8 2 16 7 17 1 @MOLECULE ZINC01532615 26 26 0 0 0 SMALL USER_CHARGES 3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 -2.6334 1.6157 2.6082 C.3 1 <0> 0.0791 2 C2 -2.0293 1.0858 1.3062 C.3 1 <0> 0.0624 3 H1 -2.0409 -0.0040 1.3172 H 1 <0> 0.0938 4 C3 -2.8512 1.5932 0.1184 C.3 1 <0> 0.0914 5 H2 -2.8737 2.6829 0.1300 H 1 <0> 0.0918 6 C4 -2.2058 1.1083 -1.1834 C.3 1 <0> 0.0960 7 H3 -2.2279 0.0191 -1.2177 H 1 <0> 0.1000 8 C5 -0.7536 1.5932 -1.2319 C.3 1 <0> -0.0293 9 H4 -0.7328 2.6829 -1.2482 H 1 <0> 0.1679 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2614 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0840 12 O1 -0.6820 1.5469 1.1834 O.3 1 <0> -0.3620 13 O2 1.3278 1.5807 -0.0021 O.3 1 <0> -0.5471 14 O3 -2.9237 1.6364 -2.3004 O.3 1 <0> -0.5216 15 O4 -4.1840 1.0859 0.2085 O.3 1 <0> -0.5373 16 O5 -1.9382 1.0494 3.7209 O.3 1 <0> -0.5628 17 H6 -2.5407 2.7014 2.6363 H 1 <0> 0.0665 18 H7 -3.6866 1.3395 2.6589 H 1 <0> 0.0744 19 H8 1.8570 1.2984 0.7564 H 1 <0> 0.4217 20 H9 0.8592 1.3739 -2.4925 H 1 <0> 0.4542 21 H10 -0.1674 0.0655 -2.4813 H 1 <0> 0.4374 22 H11 -2.5643 1.3735 -3.1588 H 1 <0> 0.3775 23 H12 -4.6537 1.3541 1.0102 H 1 <0> 0.3969 24 H13 -2.2688 1.3417 4.5813 H 1 <0> 0.3961 25 N1 -0.1164 1.0826 -2.4585 N.4 1 <0> -0.6344 26 H14 -0.6077 1.4612 -3.2768 H 1 <0> 0.4418 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 25 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 19 1 21 14 22 1 22 15 23 1 23 16 24 1 24 20 25 1 25 21 25 1 26 25 26 1 @MOLECULE ZINC01530152 20 19 0 0 0 SMALL USER_CHARGES 4,5,6-trihydroxy-2,3-dioxo-hexanoic acid @ATOM 1 C1 0.9884 -4.2894 1.3630 C.3 1 <0> 0.0509 2 C2 0.9676 -2.7596 1.3714 C.3 1 <0> 0.0848 3 H1 1.6962 -2.3903 2.0932 H 1 <0> 0.1093 4 C3 1.3207 -2.2371 -0.0226 C.3 1 <0> 0.0482 5 H2 0.6523 -2.5759 -0.6847 H 1 <0> 0.1191 6 C4 1.3003 -0.7303 -0.0143 C.2 1 <0> 0.2896 7 O1 2.3380 -0.1121 -0.0209 O.2 1 <0> -0.3692 8 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2954 9 O2 -1.0359 -0.6223 0.0086 O.2 1 <0> -0.3939 10 C6 -0.0182 1.4875 0.0102 C.2 1 <0> 0.4359 11 O3 1.0238 2.1081 0.0036 O.co2 1 <0> -0.5827 12 O4 2.6250 -2.6938 -0.3862 O.3 1 <0> -0.5395 13 O5 -0.3367 -2.3029 1.7351 O.3 1 <0> -0.5348 14 O6 0.7736 -4.7760 2.6893 O.3 1 <0> -0.5633 15 H3 0.1999 -4.6599 0.7079 H 1 <0> 0.0522 16 H4 1.9555 -4.6377 1.0004 H 1 <0> 0.0644 17 H5 3.3253 -2.4022 0.2136 H 1 <0> 0.3852 18 H6 -1.0369 -2.5945 1.1352 H 1 <0> 0.3827 19 H7 0.7741 -5.7405 2.7594 H 1 <0> 0.3778 20 O7 -1.1926 2.1444 0.0194 O.co2 1 <0> -0.7121 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 20 1 17 12 17 1 18 13 18 1 19 14 19 1 @MOLECULE ZINC01530154 20 19 0 0 0 SMALL USER_CHARGES 4,5,6-trihydroxy-2,3-dioxo-hexanoic acid @ATOM 1 C1 -4.2251 -0.1078 1.4421 C.3 1 <0> 0.0508 2 C2 -2.9106 0.6751 1.4401 C.3 1 <0> 0.0853 3 H1 -2.9981 1.5338 2.1058 H 1 <0> 0.1102 4 C3 -2.6073 1.1590 0.0207 C.3 1 <0> 0.0481 5 H2 -2.5269 0.3712 -0.5900 H 1 <0> 0.1190 6 C4 -1.3126 1.9302 0.0188 C.2 1 <0> 0.2909 7 O1 -1.3290 3.1379 0.0254 O.2 1 <0> -0.3694 8 C5 -0.0143 1.2039 0.0087 C.2 1 <0> 0.2963 9 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.3970 10 C6 1.2673 1.9673 0.0005 C.2 1 <0> 0.4358 11 O3 1.2508 3.1800 0.0072 O.co2 1 <0> -0.5821 12 O4 -3.6666 2.0054 -0.4305 O.3 1 <0> -0.5394 13 O5 -1.8513 -0.1713 1.8913 O.3 1 <0> -0.5367 14 O6 -4.5679 -0.4598 2.7840 O.3 1 <0> -0.5634 15 H3 -5.0159 0.5088 1.0149 H 1 <0> 0.0648 16 H4 -4.1093 -1.0138 0.8472 H 1 <0> 0.0525 17 H5 -3.8018 2.7915 0.1162 H 1 <0> 0.3854 18 H6 -1.7160 -0.9574 1.3447 H 1 <0> 0.3826 19 H7 -5.3923 -0.9592 2.8613 H 1 <0> 0.3780 20 O7 2.4417 1.3104 -0.0142 O.co2 1 <0> -0.7119 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 20 1 17 12 17 1 18 13 18 1 19 14 19 1 @MOLECULE ZINC02166829 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1431 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1246 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0492 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.1344 5 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4889 6 O1 -1.0650 -2.5627 1.1714 O.co2 1 <0> -0.6337 7 O2 -1.7461 -2.7250 -0.8209 O.co2 1 <0> -0.6726 8 N1 -2.1072 -0.1473 -1.2339 N.4 1 <0> -0.6136 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1355 10 N2 1.3968 3.5202 0.0076 N.am 1 <0> -0.7490 11 C6 2.5547 4.2099 0.0003 C.2 1 <0> 0.7036 12 O3 3.6158 3.6164 -0.0130 O.2 1 <0> -0.5888 13 N3 2.5365 5.5575 0.0077 N.am 1 <0> -0.8669 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0609 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0828 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0865 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1154 18 H6 -2.1205 0.8587 -1.3113 H 1 <0> 0.4112 19 H7 -1.6103 -0.5386 -2.0201 H 1 <0> 0.4321 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0759 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0719 22 H10 0.5503 3.9937 0.0183 H 1 <0> 0.3957 23 H11 1.6900 6.0310 0.0183 H 1 <0> 0.3968 24 H12 3.3698 6.0539 0.0024 H 1 <0> 0.4174 25 H13 -3.0538 -0.4965 -1.2267 H 1 <0> 0.4326 @BOND 1 1 2 1 2 1 9 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 18 1 14 8 19 1 15 8 25 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 am 20 10 22 1 21 11 12 2 22 11 13 am 23 13 23 1 24 13 24 1 @MOLECULE ZINC02545362 14 14 0 0 0 SMALL USER_CHARGES (5R)-5-(hydroxymethyl)-5H-furan-2-one @ATOM 1 C1 -0.8874 3.3226 0.0275 C.2 1 <0> -0.1136 2 C2 -1.2257 2.0358 0.0183 C.2 1 <0> -0.2197 3 C3 -0.0144 1.2111 0.0087 C.2 1 <0> 0.4864 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4508 5 O2 1.0773 1.9987 0.0025 O.3 1 <0> -0.3102 6 C4 0.6223 3.3809 0.0137 C.3 1 <0> 0.0834 7 H1 0.9865 3.8888 0.9068 H 1 <0> 0.1346 8 C5 1.1101 4.1065 -1.2419 C.3 1 <0> 0.0773 9 O3 2.5344 4.2158 -1.2057 O.3 1 <0> -0.5637 10 H2 -1.5633 4.1649 0.0381 H 1 <0> 0.1803 11 H3 -2.2372 1.6573 0.0209 H 1 <0> 0.1714 12 H4 0.8112 3.5435 -2.1260 H 1 <0> 0.0597 13 H5 0.6700 5.1030 -1.2797 H 1 <0> 0.0761 14 H6 2.9139 4.6664 -1.9726 H 1 <0> 0.3889 @BOND 1 1 6 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 8 9 1 12 8 12 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC03875158 46 48 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-5-[6-(4-hydroxy-3-methyl-but-2-enyl)aminopurin-9-yl]-tetrahydrofuran-3,4-diol @ATOM 1 C1 -9.8050 0.7645 1.4226 C.3 1 <0> -0.1197 2 C2 -9.9359 2.0181 0.5965 C.2 1 <0> -0.1264 3 C3 -8.9545 2.3921 -0.1865 C.2 1 <0> -0.1430 4 C4 -7.6428 1.6507 -0.1570 C.3 1 <0> 0.0991 5 N1 -6.5563 2.5917 0.1266 N.pl3 1 <0> -0.5919 6 C5 -5.2509 2.1386 0.2033 C.ar 1 <0> 0.4346 7 C6 -4.1961 3.0271 0.4741 C.ar 1 <0> -0.0609 8 C7 -2.8921 2.5084 0.5388 C.ar 1 <0> 0.2975 9 N2 -2.7041 1.2071 0.3438 N.ar 1 <0> -0.5421 10 C8 -3.7227 0.4122 0.0933 C.ar 1 <0> 0.3428 11 N3 -4.9656 0.8535 0.0223 N.ar 1 <0> -0.5725 12 N4 -2.0738 3.5752 0.8118 N.pl3 1 <0> -0.4564 13 C9 -2.8640 4.6815 0.9108 C.2 1 <0> 0.2976 14 N5 -4.1081 4.3588 0.7065 N.2 1 <0> -0.4617 15 C10 -0.6184 3.5323 0.9735 C.3 1 <0> 0.3129 16 H1 -0.1789 2.8212 0.2740 H 1 <0> 0.1221 17 C11 -0.2495 3.1560 2.4257 C.3 1 <0> 0.0753 18 H2 -0.0118 2.0947 2.4966 H 1 <0> 0.0950 19 C12 1.0003 4.0123 2.7294 C.3 1 <0> 0.0453 20 H3 1.8559 3.3742 2.9505 H 1 <0> 0.0909 21 C13 1.2386 4.8045 1.4248 C.3 1 <0> 0.0514 22 H4 1.9644 4.2895 0.7954 H 1 <0> 0.0956 23 O1 -0.0517 4.8461 0.7774 O.3 1 <0> -0.3473 24 C14 1.7211 6.2212 1.7426 C.3 1 <0> 0.0806 25 O2 2.0463 6.8977 0.5266 O.3 1 <0> -0.5644 26 O3 0.7444 4.9035 3.8168 O.3 1 <0> -0.5395 27 O4 -1.3143 3.4901 3.3182 O.3 1 <0> -0.5290 28 C15 -11.1959 2.8414 0.6711 C.3 1 <0> 0.1133 29 O5 -11.0790 3.9708 -0.1966 O.3 1 <0> -0.5709 30 H5 -9.2896 0.9958 2.3547 H 1 <0> 0.0709 31 H6 -10.7967 0.3700 1.6439 H 1 <0> 0.0645 32 H7 -9.2339 0.0209 0.8665 H 1 <0> 0.0720 33 H8 -9.0854 3.2317 -0.8530 H 1 <0> 0.1255 34 H9 -7.4708 1.1780 -1.1240 H 1 <0> 0.0602 35 H10 -7.6743 0.8872 0.6202 H 1 <0> 0.0941 36 H11 -6.5274 3.2922 -0.5865 H 1 <0> 0.3669 37 H12 -3.5353 -0.6402 -0.0603 H 1 <0> 0.2041 38 H13 -2.5096 5.6791 1.1244 H 1 <0> 0.2211 39 H14 0.9322 6.7658 2.2615 H 1 <0> 0.0693 40 H15 2.6055 6.1700 2.3776 H 1 <0> 0.0639 41 H16 2.3602 7.8036 0.6523 H 1 <0> 0.3868 42 H17 1.4961 5.4653 4.0500 H 1 <0> 0.3838 43 H18 -1.1224 3.3024 4.2472 H 1 <0> 0.3897 44 H19 -12.0463 2.2330 0.3630 H 1 <0> 0.0556 45 H20 -11.3461 3.1839 1.6949 H 1 <0> 0.0600 46 H21 -11.8558 4.5467 -0.1994 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 28 1 7 3 4 1 8 3 33 1 9 4 5 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 36 1 14 6 11 ar 15 6 7 ar 16 7 14 1 17 7 8 ar 18 8 9 ar 19 8 12 1 20 9 10 ar 21 10 11 ar 22 10 37 1 23 12 13 1 24 12 15 1 25 13 14 2 26 13 38 1 27 15 16 1 28 15 23 1 29 15 17 1 30 17 18 1 31 17 19 1 32 17 27 1 33 19 20 1 34 19 21 1 35 19 26 1 36 21 22 1 37 21 23 1 38 21 24 1 39 24 25 1 40 24 39 1 41 24 40 1 42 25 41 1 43 26 42 1 44 27 43 1 45 28 29 1 46 28 44 1 47 28 45 1 48 29 46 1 @MOLECULE ZINC71788297 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1212 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1205 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1207 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1202 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1208 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1198 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1200 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1201 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1021 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1399 14 C14 -8.4860 -12.3376 0.0168 C.2 1 <0> 0.4987 15 O1 -7.4276 -12.9296 0.0035 O.2 1 <0> -0.5638 16 N1 -9.6439 -13.0273 0.0242 N.am 1 <0> -0.7018 17 C15 -9.6241 -14.4921 0.0161 C.3 1 <0> 0.0499 18 C16 -11.0379 -15.0137 0.0268 C.2 1 <0> 0.4898 19 O2 -11.9752 -14.2341 0.0400 O.co2 1 <0> -0.6926 20 O3 -11.2444 -16.2153 0.0223 O.co2 1 <0> -0.6893 21 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0526 22 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0531 23 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 24 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 25 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 26 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0604 27 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0604 28 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0604 29 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0604 30 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0602 31 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0602 32 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0602 33 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0602 34 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0600 35 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0600 36 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 37 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 38 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0600 39 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0600 40 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0612 41 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0612 42 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0609 43 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0609 44 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0674 45 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0674 46 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0891 47 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0891 48 H28 -10.4905 -12.5538 0.0348 H 1 <0> 0.4075 49 H29 -9.1139 -14.8436 -0.8807 H 1 <0> 0.0644 50 H30 -9.0969 -14.8532 0.8992 H 1 <0> 0.0644 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 1 27 9 38 1 28 9 39 1 29 10 11 1 30 10 40 1 31 10 41 1 32 11 12 1 33 11 42 1 34 11 43 1 35 12 13 1 36 12 44 1 37 12 45 1 38 13 14 1 39 13 46 1 40 13 47 1 41 14 15 2 42 14 16 am 43 16 17 1 44 16 48 1 45 17 18 1 46 17 49 1 47 17 50 1 48 18 19 2 49 18 20 1 @MOLECULE ZINC01718820 14 13 0 0 0 SMALL USER_CHARGES 4-amino-4-oxo-butanoic acid @ATOM 1 C1 -1.2077 3.1306 0.0248 C.3 1 <0> -0.1205 2 C2 -2.6570 3.6210 0.0343 C.3 1 <0> -0.1429 3 C3 -2.6775 5.1278 0.0426 C.2 1 <0> 0.4598 4 O1 -1.6394 5.7461 0.0411 O.co2 1 <0> -0.6453 5 C4 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5136 6 O2 -2.2293 1.0032 0.0181 O.2 1 <0> -0.5491 7 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8639 8 H1 -0.6947 3.4961 0.9144 H 1 <0> 0.0931 9 H2 -0.7031 3.5057 -0.8656 H 1 <0> 0.0930 10 H3 -3.1701 3.2555 -0.8552 H 1 <0> 0.0706 11 H4 -3.1616 3.2458 0.9247 H 1 <0> 0.0706 12 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3930 13 H6 0.8223 1.4622 0.0021 H 1 <0> 0.4002 14 O3 -3.8489 5.7831 0.0517 O.co2 1 <0> -0.7723 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 14 1 10 5 6 2 11 5 7 am 12 7 12 1 13 7 13 1 @MOLECULE ZINC03869371 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5782 -0.9628 -0.3637 C.3 1 <0> -0.1608 2 C2 -1.1673 -0.3739 -0.3040 C.3 1 <0> -0.0840 3 H1 -0.6456 -0.7681 0.5681 H 1 <0> 0.0727 4 C3 -1.2546 1.1501 -0.2003 C.3 1 <0> -0.1150 5 C4 -1.9014 1.5343 1.1320 C.3 1 <0> -0.1224 6 C5 -1.9887 3.0583 1.2357 C.3 1 <0> -0.1151 7 C6 -2.6355 3.4426 2.5680 C.3 1 <0> -0.0982 8 C7 -2.6099 4.9640 2.7272 C.3 1 <0> -0.1491 9 C8 -4.0843 2.9515 2.5920 C.3 1 <0> -0.1493 10 C9 -0.4013 -0.7557 -1.5722 C.3 1 <0> -0.0726 11 H2 0.5767 -0.2745 -1.5811 H 1 <0> 0.0719 12 C10 -1.2095 -0.3508 -2.8291 C.3 1 <0> -0.1209 13 C11 -1.5610 -1.6696 -3.5675 C.3 1 <0> -0.1156 14 C12 -1.5047 -2.7227 -2.4515 C.3 1 <0> -0.0591 15 H3 -2.4004 -2.6912 -1.8313 H 1 <0> 0.0995 16 C13 -0.2454 -2.2703 -1.6593 C.3 1 <0> -0.0524 17 C14 -0.1606 -3.0188 -0.3536 C.3 1 <0> -0.1130 18 C15 -0.5465 -4.4884 -0.5647 C.3 1 <0> -0.1071 19 C16 -0.2824 -4.9134 -2.0119 C.3 1 <0> -0.0508 20 H4 0.7452 -4.6426 -2.2542 H 1 <0> 0.1028 21 C17 -1.2205 -4.1194 -2.9274 C.2 1 <0> -0.0858 22 C18 -1.6885 -4.5950 -4.0597 C.2 1 <0> -0.1366 23 C19 -1.4581 -5.9976 -4.4403 C.2 1 <0> -0.1194 24 C20 -0.9119 -6.8312 -3.5793 C.2 1 <0> -0.1054 25 C21 -0.4237 -6.3849 -2.2070 C.3 1 <0> -0.0178 26 C22 -1.2210 -7.1488 -1.1653 C.3 1 <0> -0.0998 27 C23 -1.0173 -8.6500 -1.4165 C.3 1 <0> -0.1182 28 C24 -1.4936 -9.0468 -2.8115 C.3 1 <0> 0.1120 29 H5 -2.5532 -8.8105 -2.9097 H 1 <0> 0.0502 30 C25 -0.7523 -8.3078 -3.8940 C.3 1 <0> -0.1174 31 O1 -1.3064 -10.4521 -2.9907 O.3 1 <0> -0.5701 32 C26 0.9961 -6.9389 -2.0720 C.3 1 <0> -0.1614 33 C27 1.0025 -2.5960 -2.4824 C.3 1 <0> -0.1520 34 H6 -3.0475 -0.6866 -1.3079 H 1 <0> 0.0602 35 H7 -2.5220 -2.0488 -0.2898 H 1 <0> 0.0620 36 H8 -3.1701 -0.5724 0.4642 H 1 <0> 0.0535 37 H9 -0.2527 1.5759 -0.2540 H 1 <0> 0.0589 38 H10 -1.8581 1.5361 -1.0218 H 1 <0> 0.0616 39 H11 -2.9033 1.1085 1.1857 H 1 <0> 0.0667 40 H12 -1.2979 1.1482 1.9535 H 1 <0> 0.0586 41 H13 -0.9868 3.4842 1.1820 H 1 <0> 0.0595 42 H14 -2.5922 3.4444 0.4142 H 1 <0> 0.0602 43 H15 -2.0822 2.9822 3.3866 H 1 <0> 0.0676 44 H16 -3.1632 5.4244 1.9087 H 1 <0> 0.0535 45 H17 -3.0707 5.2378 3.6764 H 1 <0> 0.0534 46 H18 -1.5777 5.3139 2.7101 H 1 <0> 0.0533 47 H19 -4.6376 3.4119 1.7734 H 1 <0> 0.0531 48 H20 -4.1025 1.8676 2.4786 H 1 <0> 0.0561 49 H21 -4.5451 3.2253 3.5411 H 1 <0> 0.0520 50 H22 -2.1219 0.1683 -2.5359 H 1 <0> 0.0714 51 H23 -0.6051 0.2885 -3.4725 H 1 <0> 0.0602 52 H24 -2.5620 -1.6158 -3.9956 H 1 <0> 0.0631 53 H25 -0.8226 -1.8869 -4.3393 H 1 <0> 0.0683 54 H26 0.8585 -2.9639 0.0293 H 1 <0> 0.0616 55 H27 -0.8410 -2.5662 0.3677 H 1 <0> 0.0742 56 H28 0.0416 -5.1143 0.1065 H 1 <0> 0.0648 57 H29 -1.6052 -4.6177 -0.3399 H 1 <0> 0.0624 58 H30 -2.2492 -3.9486 -4.7187 H 1 <0> 0.1133 59 H31 -1.7371 -6.3433 -5.4247 H 1 <0> 0.1132 60 H32 -0.8658 -6.8908 -0.1677 H 1 <0> 0.0770 61 H33 -2.2785 -6.9004 -1.2560 H 1 <0> 0.0636 62 H34 0.0420 -8.8878 -1.3198 H 1 <0> 0.0777 63 H35 -1.5787 -9.2160 -0.6731 H 1 <0> 0.0699 64 H36 -1.1755 -8.5302 -4.8735 H 1 <0> 0.0744 65 H37 0.3016 -8.5849 -3.8679 H 1 <0> 0.0854 66 H38 -1.5871 -10.7791 -3.8563 H 1 <0> 0.3784 67 H39 1.3339 -6.8256 -1.0419 H 1 <0> 0.0577 68 H40 1.0012 -7.9950 -2.3420 H 1 <0> 0.0679 69 H41 1.6646 -6.3909 -2.7360 H 1 <0> 0.0517 70 H42 1.6624 -1.7286 -2.5005 H 1 <0> 0.0509 71 H43 1.5245 -3.4404 -2.0322 H 1 <0> 0.0621 72 H44 0.7096 -2.8510 -3.5009 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 25 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 58 1 52 23 24 2 53 23 59 1 54 24 30 1 55 24 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC03869372 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9495 -0.5299 -2.1716 C.3 1 <0> -0.1524 2 C2 0.3062 -0.1521 -0.8358 C.3 1 <0> -0.0839 3 H1 0.2949 0.9329 -0.7320 H 1 <0> 0.0716 4 C3 -1.1279 -0.6836 -0.7920 C.3 1 <0> -0.1271 5 C4 -1.9430 -0.0453 -1.9185 C.3 1 <0> -0.1242 6 C5 -3.3770 -0.5768 -1.8747 C.3 1 <0> -0.1143 7 C6 -4.1921 0.0614 -3.0013 C.3 1 <0> -0.0978 8 C7 -5.5893 -0.5613 -3.0358 C.3 1 <0> -0.1490 9 C8 -4.3107 1.5669 -2.7553 C.3 1 <0> -0.1492 10 C9 1.1128 -0.7658 0.3103 C.3 1 <0> -0.0729 11 H2 2.1457 -0.4200 0.2717 H 1 <0> 0.0720 12 C10 1.0617 -2.3113 0.2345 C.3 1 <0> -0.1205 13 C11 0.3286 -2.7888 1.5161 C.3 1 <0> -0.1154 14 C12 -0.5123 -1.5676 1.9154 C.3 1 <0> -0.0610 15 H3 -1.4036 -1.4800 1.2941 H 1 <0> 0.1020 16 C13 0.4842 -0.4033 1.6518 C.3 1 <0> -0.0524 17 C14 -0.2353 0.9191 1.7275 C.3 1 <0> -0.1140 18 C15 -1.2360 0.9066 2.8902 C.3 1 <0> -0.1068 19 C16 -0.7981 -0.0883 3.9687 C.3 1 <0> -0.0510 20 H4 0.2381 0.1343 4.2234 H 1 <0> 0.1029 21 C17 -0.8577 -1.5004 3.3762 C.2 1 <0> -0.0855 22 C18 -1.1285 -2.5677 4.0938 C.2 1 <0> -0.1365 23 C19 -1.5494 -2.4442 5.4984 C.2 1 <0> -0.1194 24 C20 -1.8068 -1.2563 6.0057 C.2 1 <0> -0.1054 25 C21 -1.6089 0.0304 5.2145 C.3 1 <0> -0.0173 26 C22 -2.9608 0.7110 5.0993 C.3 1 <0> -0.0997 27 C23 -3.4936 0.9545 6.5189 C.3 1 <0> -0.1183 28 C24 -3.6495 -0.3575 7.2835 C.3 1 <0> 0.1121 29 H5 -4.3453 -1.0040 6.7487 H 1 <0> 0.0501 30 C25 -2.3427 -1.0935 7.4167 C.3 1 <0> -0.1173 31 O1 -4.1684 -0.0839 8.5866 O.3 1 <0> -0.5701 32 C26 -0.7999 0.9563 6.1250 C.3 1 <0> -0.1617 33 C27 1.5682 -0.4237 2.7313 C.3 1 <0> -0.1521 34 H6 1.0291 -1.6147 -2.2426 H 1 <0> 0.0554 35 H7 0.3338 -0.1564 -2.9899 H 1 <0> 0.0570 36 H8 1.9438 -0.0878 -2.2339 H 1 <0> 0.0508 37 H9 -1.1182 -1.7661 -0.9188 H 1 <0> 0.0640 38 H10 -1.5785 -0.4343 0.1687 H 1 <0> 0.0767 39 H11 -1.9526 1.0372 -1.7917 H 1 <0> 0.0617 40 H12 -1.4923 -0.2946 -2.8792 H 1 <0> 0.0624 41 H13 -3.3674 -1.6594 -2.0015 H 1 <0> 0.0592 42 H14 -3.8277 -0.3276 -0.9140 H 1 <0> 0.0597 43 H15 -3.6930 -0.1128 -3.9545 H 1 <0> 0.0672 44 H16 -6.0884 -0.3871 -2.0826 H 1 <0> 0.0535 45 H17 -6.1699 -0.1066 -3.8384 H 1 <0> 0.0532 46 H18 -5.5048 -1.6338 -3.2111 H 1 <0> 0.0530 47 H19 -4.8098 1.7410 -1.8020 H 1 <0> 0.0531 48 H20 -3.3153 2.0105 -2.7306 H 1 <0> 0.0563 49 H21 -4.8914 2.0215 -3.5578 H 1 <0> 0.0517 50 H22 0.5088 -2.6243 -0.6512 H 1 <0> 0.0708 51 H23 2.0725 -2.7181 0.2082 H 1 <0> 0.0602 52 H24 -0.3127 -3.6425 1.2971 H 1 <0> 0.0631 53 H25 1.0450 -3.0355 2.2998 H 1 <0> 0.0682 54 H26 0.4903 1.7173 1.8834 H 1 <0> 0.0614 55 H27 -0.7686 1.0947 0.7933 H 1 <0> 0.0756 56 H28 -1.2944 1.9046 3.3246 H 1 <0> 0.0647 57 H29 -2.2187 0.6206 2.5154 H 1 <0> 0.0625 58 H30 -1.0413 -3.5471 3.6471 H 1 <0> 0.1132 59 H31 -1.6475 -3.3270 6.1128 H 1 <0> 0.1130 60 H32 -2.8509 1.6625 4.5790 H 1 <0> 0.0769 61 H33 -3.6509 0.0689 4.5520 H 1 <0> 0.0635 62 H34 -2.7984 1.6002 7.0554 H 1 <0> 0.0779 63 H35 -4.4630 1.4490 6.4565 H 1 <0> 0.0698 64 H36 -2.4942 -2.0707 7.8752 H 1 <0> 0.0743 65 H37 -1.6503 -0.5008 8.0146 H 1 <0> 0.0853 66 H38 -4.2949 -0.8716 9.1329 H 1 <0> 0.3784 67 H39 -0.7753 1.9577 5.6954 H 1 <0> 0.0576 68 H40 -1.2654 0.9948 7.1099 H 1 <0> 0.0680 69 H41 0.2173 0.5760 6.2186 H 1 <0> 0.0517 70 H42 2.5481 -0.3247 2.2643 H 1 <0> 0.0508 71 H43 1.4093 0.4050 3.4214 H 1 <0> 0.0623 72 H44 1.5195 -1.3657 3.2774 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 25 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 58 1 52 23 24 2 53 23 59 1 54 24 30 1 55 24 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC03869373 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1021 0.5224 -0.2481 C.3 1 <0> -0.1559 2 C2 -1.4163 -0.9411 -0.5652 C.3 1 <0> -0.0870 3 H1 -2.4863 -1.0533 -0.7402 H 1 <0> 0.0784 4 C3 -0.9977 -1.8199 0.6153 C.3 1 <0> -0.1166 5 C4 -1.8547 -1.4771 1.8354 C.3 1 <0> -0.1218 6 C5 -1.4361 -2.3559 3.0159 C.3 1 <0> -0.1151 7 C6 -2.2932 -2.0131 4.2360 C.3 1 <0> -0.0982 8 C7 -1.9614 -2.9748 5.3788 C.3 1 <0> -0.1490 9 C8 -2.0016 -0.5773 4.6769 C.3 1 <0> -0.1493 10 C9 -0.6472 -1.3682 -1.8169 C.3 1 <0> -0.0717 11 H2 0.4257 -1.2672 -1.6529 H 1 <0> 0.0706 12 C10 -0.9975 -2.8296 -2.1888 C.3 1 <0> -0.1199 13 C11 -1.5595 -2.7912 -3.6347 C.3 1 <0> -0.1145 14 C12 -0.9489 -1.5072 -4.2147 C.3 1 <0> -0.0522 15 H3 0.0936 -1.6562 -4.4961 H 1 <0> 0.0869 16 C13 -1.0797 -0.5289 -3.0146 C.3 1 <0> -0.0512 17 C14 -0.2890 0.7261 -3.2834 C.3 1 <0> -0.1066 18 C15 -0.4600 1.1511 -4.7474 C.3 1 <0> -0.1074 19 C16 -1.7870 0.6326 -5.3085 C.3 1 <0> -0.0497 20 H4 -2.5775 0.9337 -4.6210 H 1 <0> 0.1036 21 C17 -1.7352 -0.8975 -5.3407 C.2 1 <0> -0.0871 22 C18 -2.3669 -1.6181 -6.2401 C.2 1 <0> -0.1330 23 C19 -3.0486 -0.9770 -7.3757 C.2 1 <0> -0.1207 24 C20 -2.9030 0.3150 -7.5857 C.2 1 <0> -0.1044 25 C21 -2.1028 1.2101 -6.6465 C.3 1 <0> -0.0189 26 C22 -0.9486 1.7990 -7.4371 C.3 1 <0> -0.0995 27 C23 -1.5321 2.5573 -8.6384 C.3 1 <0> -0.1184 28 C24 -2.3418 1.6276 -9.5386 C.3 1 <0> 0.1118 29 H5 -1.6962 0.8283 -9.9024 H 1 <0> 0.0509 30 C25 -3.5033 0.9952 -8.8030 C.3 1 <0> -0.1173 31 O1 -2.8439 2.3701 -10.6516 O.3 1 <0> -0.5701 32 C26 -3.0073 2.4093 -6.3552 C.3 1 <0> -0.1614 33 C27 -2.5510 -0.1439 -2.8476 C.3 1 <0> -0.1669 34 H6 -0.0359 0.6302 -0.0490 H 1 <0> 0.0511 35 H7 -1.3777 1.1457 -1.0987 H 1 <0> 0.0636 36 H8 -1.6689 0.8338 0.6293 H 1 <0> 0.0525 37 H9 -1.1389 -2.8689 0.3552 H 1 <0> 0.0619 38 H10 0.0523 -1.6411 0.8469 H 1 <0> 0.0587 39 H11 -1.7136 -0.4280 2.0955 H 1 <0> 0.0659 40 H12 -2.9047 -1.6558 1.6038 H 1 <0> 0.0581 41 H13 -1.5773 -3.4049 2.7558 H 1 <0> 0.0594 42 H14 -0.3862 -2.1771 3.2475 H 1 <0> 0.0602 43 H15 -3.3479 -2.1066 3.9771 H 1 <0> 0.0675 44 H16 -0.9067 -2.8813 5.6377 H 1 <0> 0.0535 45 H17 -2.5720 -2.7306 6.2481 H 1 <0> 0.0534 46 H18 -2.1691 -3.9977 5.0647 H 1 <0> 0.0532 47 H19 -0.9470 -0.4838 4.9359 H 1 <0> 0.0532 48 H20 -2.2380 0.1079 3.8628 H 1 <0> 0.0561 49 H21 -2.6122 -0.3330 5.5462 H 1 <0> 0.0520 50 H22 -0.1019 -3.4499 -2.1520 H 1 <0> 0.0621 51 H23 -1.7513 -3.2193 -1.5047 H 1 <0> 0.0668 52 H24 -1.2294 -3.6633 -4.1991 H 1 <0> 0.0632 53 H25 -2.6476 -2.7285 -3.6229 H 1 <0> 0.0690 54 H26 -0.6443 1.5240 -2.6313 H 1 <0> 0.0675 55 H27 0.7657 0.5392 -3.0818 H 1 <0> 0.0618 56 H28 -0.4443 2.2392 -4.8098 H 1 <0> 0.0652 57 H29 0.3622 0.7462 -5.3374 H 1 <0> 0.0625 58 H30 -2.3856 -2.6937 -6.1448 H 1 <0> 0.1141 59 H31 -3.6682 -1.5655 -8.0363 H 1 <0> 0.1138 60 H32 -0.3834 2.4860 -6.8073 H 1 <0> 0.0773 61 H33 -0.2965 0.9991 -7.7880 H 1 <0> 0.0636 62 H34 -2.1789 3.3564 -8.2763 H 1 <0> 0.0778 63 H35 -0.7169 2.9930 -9.2159 H 1 <0> 0.0700 64 H36 -4.0044 0.2609 -9.4337 H 1 <0> 0.0745 65 H37 -4.2075 1.7669 -8.4919 H 1 <0> 0.0861 66 H38 -3.3701 1.8446 -11.2697 H 1 <0> 0.3785 67 H39 -2.4306 3.1858 -5.8528 H 1 <0> 0.0578 68 H40 -3.4050 2.8004 -7.2916 H 1 <0> 0.0680 69 H41 -3.8308 2.0958 -5.7135 H 1 <0> 0.0519 70 H42 -2.6186 0.8549 -2.4164 H 1 <0> 0.0563 71 H43 -3.0418 -0.1535 -3.8208 H 1 <0> 0.0729 72 H44 -3.0409 -0.8589 -2.1866 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 25 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 58 1 52 23 24 2 53 23 59 1 54 24 30 1 55 24 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC03869374 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2886 1.8974 0.0355 C.3 1 <0> -0.1513 2 C2 -0.3351 0.3682 0.0520 C.3 1 <0> -0.0876 3 H1 -1.3653 0.0374 0.1837 H 1 <0> 0.0786 4 C3 0.2091 -0.1729 -1.2716 C.3 1 <0> -0.1218 5 C4 -0.7175 0.2479 -2.4141 C.3 1 <0> -0.1221 6 C5 -0.1733 -0.2932 -3.7377 C.3 1 <0> -0.1143 7 C6 -1.1000 0.1276 -4.8802 C.3 1 <0> -0.0980 8 C7 -0.4921 -0.3057 -6.2157 C.3 1 <0> -0.1490 9 C8 -2.4654 -0.5390 -4.7012 C.3 1 <0> -0.1492 10 C9 0.5204 -0.1556 1.2074 C.3 1 <0> -0.0719 11 H2 1.5546 0.1670 1.0870 H 1 <0> 0.0706 12 C10 -0.0427 0.3433 2.5605 C.3 1 <0> -0.1197 13 C11 -0.3585 -0.9245 3.3977 C.3 1 <0> -0.1146 14 C12 0.5689 -1.9867 2.7898 C.3 1 <0> -0.0522 15 H3 1.5939 -1.8651 3.1400 H 1 <0> 0.0869 16 C13 0.4459 -1.6774 1.2720 C.3 1 <0> -0.0512 17 C14 1.4945 -2.4403 0.5033 C.3 1 <0> -0.1067 18 C15 1.6347 -3.8582 1.0720 C.3 1 <0> -0.1073 19 C16 0.3349 -4.2985 1.7511 C.3 1 <0> -0.0496 20 H4 -0.4789 -4.1383 1.0439 H 1 <0> 0.1038 21 C17 0.0963 -3.4018 2.9692 C.2 1 <0> -0.0871 22 C18 -0.5165 -3.8156 4.0558 C.2 1 <0> -0.1330 23 C19 -0.8802 -5.2317 4.2227 C.2 1 <0> -0.1208 24 C20 -0.4587 -6.1257 3.3521 C.2 1 <0> -0.1044 25 C21 0.3448 -5.7447 2.1140 C.3 1 <0> -0.0186 26 C22 1.6980 -6.4258 2.2106 C.3 1 <0> -0.0996 27 C23 1.4620 -7.9384 2.3323 C.3 1 <0> -0.1185 28 C24 0.6367 -8.2712 3.5726 C.3 1 <0> 0.1118 29 H5 1.1648 -7.9213 4.4596 H 1 <0> 0.0508 30 C25 -0.7234 -7.6082 3.5437 C.3 1 <0> -0.1172 31 O1 0.4631 -9.6871 3.6563 O.3 1 <0> -0.5701 32 C26 -0.3464 -6.4496 0.9451 C.3 1 <0> -0.1616 33 C27 -0.9321 -2.1297 0.7845 C.3 1 <0> -0.1662 34 H6 0.7416 2.2282 -0.0962 H 1 <0> 0.0515 35 H7 -0.8980 2.2706 -0.7876 H 1 <0> 0.0548 36 H8 -0.6763 2.2829 0.9785 H 1 <0> 0.0537 37 H9 1.2069 0.2298 -1.4460 H 1 <0> 0.0575 38 H10 0.2591 -1.2608 -1.2263 H 1 <0> 0.0729 39 H11 -1.7153 -0.1547 -2.2397 H 1 <0> 0.0616 40 H12 -0.7675 1.3358 -2.4594 H 1 <0> 0.0611 41 H13 0.8244 0.1094 -3.9121 H 1 <0> 0.0594 42 H14 -0.1233 -1.3811 -3.6924 H 1 <0> 0.0596 43 H15 -1.2203 1.2109 -4.8701 H 1 <0> 0.0673 44 H16 -0.3717 -1.3889 -6.2258 H 1 <0> 0.0534 45 H17 -1.1522 -0.0059 -7.0297 H 1 <0> 0.0532 46 H18 0.4807 0.1692 -6.3433 H 1 <0> 0.0531 47 H19 -2.3451 -1.6223 -4.7112 H 1 <0> 0.0530 48 H20 -2.8985 -0.2303 -3.7497 H 1 <0> 0.0562 49 H21 -3.1256 -0.2392 -5.5151 H 1 <0> 0.0518 50 H22 0.7006 0.9542 3.0726 H 1 <0> 0.0621 51 H23 -0.9532 0.9199 2.3970 H 1 <0> 0.0666 52 H24 -0.1194 -0.7610 4.4485 H 1 <0> 0.0631 53 H25 -1.4030 -1.2129 3.2801 H 1 <0> 0.0691 54 H26 1.2033 -2.4984 -0.5455 H 1 <0> 0.0679 55 H27 2.4501 -1.9223 0.5835 H 1 <0> 0.0618 56 H28 1.8685 -4.5487 0.2616 H 1 <0> 0.0651 57 H29 2.4445 -3.8741 1.8015 H 1 <0> 0.0625 58 H30 -0.7557 -3.1079 4.8357 H 1 <0> 0.1140 59 H31 -1.4924 -5.5376 5.0581 H 1 <0> 0.1137 60 H32 2.2811 -6.2150 1.3142 H 1 <0> 0.0773 61 H33 2.2302 -6.0642 3.0905 H 1 <0> 0.0636 62 H34 0.9329 -8.2897 1.4464 H 1 <0> 0.0780 63 H35 2.4245 -8.4459 2.3970 H 1 <0> 0.0700 64 H36 -1.2534 -7.7763 4.4813 H 1 <0> 0.0744 65 H37 -1.3056 -7.9961 2.7078 H 1 <0> 0.0859 66 H38 -0.0531 -9.9756 4.4214 H 1 <0> 0.3785 67 H39 0.2751 -6.3688 0.0533 H 1 <0> 0.0577 68 H40 -0.4942 -7.5012 1.1910 H 1 <0> 0.0682 69 H41 -1.3126 -5.9809 0.7583 H 1 <0> 0.0518 70 H42 -0.8734 -2.4016 -0.2694 H 1 <0> 0.0564 71 H43 -1.2574 -2.9931 1.3649 H 1 <0> 0.0728 72 H44 -1.6470 -1.3167 0.9107 H 1 <0> 0.0600 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 25 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 58 1 52 23 24 2 53 23 59 1 54 24 30 1 55 24 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC01683663 14 13 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxybutanal @ATOM 1 C1 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1878 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1056 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0648 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1796 5 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.3494 6 O1 -0.1482 2.2157 -2.0545 O.2 1 <0> -0.4577 7 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5685 8 H2 -0.5739 1.3228 3.4001 H 1 <0> 0.0634 9 H3 -0.1264 -0.1157 2.4522 H 1 <0> 0.0695 10 H4 0.9829 1.2737 2.5386 H 1 <0> 0.0665 11 H5 0.0009 0.0859 0.0025 H 1 <0> 0.1016 12 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0941 13 H7 -1.7946 1.3787 -1.3351 H 1 <0> 0.0957 14 H8 -1.0807 3.3872 2.1086 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 11 1 10 4 12 1 11 5 6 2 12 5 13 1 13 7 14 1 @MOLECULE ZINC08034121 12 11 0 0 0 SMALL USER_CHARGES 2-aminoethanethiol @ATOM 1 C1 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0157 2 C2 -2.2069 0.9381 -1.0756 C.3 1 <0> -0.1288 3 S1 -3.1749 1.5827 -2.4678 S.3 1 <0> -0.1905 4 H1 -0.8526 2.6132 -1.0504 H 1 <0> 0.1446 5 H2 -0.3144 1.2475 -2.0571 H 1 <0> 0.1474 6 H3 -2.1498 -0.1482 -1.1450 H 1 <0> 0.1073 7 H4 -2.6880 1.2175 -0.1383 H 1 <0> 0.1069 8 H5 -4.3793 1.0017 -2.3234 H 1 <0> 0.1157 9 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.4384 10 H7 0.9253 1.3792 0.0006 H 1 <0> 0.4459 11 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6435 12 H8 -0.4761 1.3157 0.8986 H 1 <0> 0.4409 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 7 1 8 3 8 1 9 9 11 1 10 10 11 1 11 11 12 1 @MOLECULE ZINC08034120 9 8 0 0 0 SMALL USER_CHARGES hydroxyurea @ATOM 1 C1 1.3972 2.8985 0.0043 C.2 1 <0> 0.7218 2 O1 0.4040 3.5997 0.0175 O.2 1 <0> -0.5735 3 N1 2.6209 3.4634 -0.0044 N.am 1 <0> -0.8550 4 N2 1.2746 1.5563 -0.0018 N.am 1 <0> -0.6130 5 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.3003 6 H1 3.4132 2.9039 -0.0149 H 1 <0> 0.3989 7 H2 2.7092 4.4293 -0.0000 H 1 <0> 0.4247 8 H3 2.0669 0.9969 -0.0123 H 1 <0> 0.4059 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.3905 @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 3 6 1 5 3 7 1 6 4 5 1 7 4 8 1 8 5 9 1 @MOLECULE ZINC19796039 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3669 -0.9201 0.0143 C.3 1 <0> -0.1530 2 C2 -0.8508 -1.0920 -0.0992 C.3 1 <0> 0.0573 3 O1 -0.3390 -1.6247 1.1240 O.3 1 <0> -0.3450 4 C3 0.9920 -1.8379 1.1900 C.2 1 <0> 0.5215 5 O2 1.6979 -1.5779 0.2335 O.2 1 <0> -0.4853 6 C4 1.5663 -2.3635 2.3705 C.2 1 <0> -0.1706 7 C5 1.4893 -3.6844 2.6076 C.2 1 <0> 0.1614 8 N1 2.0418 -4.2273 3.7355 N.pl3 1 <0> -0.6268 9 C6 2.9751 -3.5288 4.4518 C.2 1 <0> 0.2330 10 C7 3.1134 -2.2013 4.2923 C.2 1 <0> -0.2444 11 C8 2.2545 -1.4343 3.3297 C.3 1 <0> 0.0708 12 H1 2.8758 -0.7357 2.7693 H 1 <0> 0.1107 13 C9 1.2171 -0.6630 4.1042 C.ar 1 <0> -0.0765 14 C10 0.3009 -1.3352 4.8915 C.ar 1 <0> -0.0900 15 C11 -0.6507 -0.6279 5.6019 C.ar 1 <0> -0.1153 16 C12 -0.6869 0.7521 5.5257 C.ar 1 <0> -0.1012 17 C13 0.2284 1.4252 4.7390 C.ar 1 <0> -0.1091 18 C14 1.1849 0.7180 4.0320 C.ar 1 <0> -0.0177 19 Cl1 2.3393 1.5632 3.0488 Cl 1 <0> -0.0561 20 C15 4.0934 -1.5126 5.0439 C.2 1 <0> 0.5169 21 O3 4.8005 -2.1217 5.8248 O.2 1 <0> -0.5187 22 O4 4.2446 -0.1798 4.8951 O.3 1 <0> -0.3402 23 C16 5.2539 0.4509 5.6860 C.3 1 <0> 0.0368 24 C17 3.8586 -4.2567 5.4320 C.3 1 <0> -0.1140 25 C18 0.7865 -4.5783 1.6187 C.3 1 <0> 0.1008 26 O5 1.7317 -5.4747 1.0312 O.3 1 <0> -0.3919 27 C19 1.1651 -6.3711 0.0734 C.3 1 <0> 0.0232 28 C20 2.2620 -7.2786 -0.4871 C.3 1 <0> 0.0008 29 N2 2.7843 -8.1355 0.5857 N.4 1 <0> -0.6373 30 H2 -2.5949 -0.2363 0.8320 H 1 <0> 0.0704 31 H3 -2.7574 -0.5137 -0.9187 H 1 <0> 0.0836 32 H4 -2.8286 -1.8878 0.2105 H 1 <0> 0.0650 33 H5 -0.6229 -1.7758 -0.9168 H 1 <0> 0.0663 34 H6 -0.3892 -0.1243 -0.2954 H 1 <0> 0.0731 35 H7 1.7703 -5.1111 4.0287 H 1 <0> 0.4203 36 H8 0.3285 -2.4132 4.9512 H 1 <0> 0.1195 37 H9 -1.3665 -1.1535 6.2166 H 1 <0> 0.1286 38 H10 -1.4309 1.3042 6.0807 H 1 <0> 0.1338 39 H11 0.1999 2.5032 4.6793 H 1 <0> 0.1358 40 H12 5.0362 0.2970 6.7429 H 1 <0> 0.0604 41 H13 6.2254 0.0176 5.4483 H 1 <0> 0.0600 42 H14 5.2699 1.5192 5.4701 H 1 <0> 0.1018 43 H15 3.6076 -5.3174 5.4292 H 1 <0> 0.0604 44 H16 4.9022 -4.1295 5.1443 H 1 <0> 0.1051 45 H17 3.7050 -3.8496 6.4314 H 1 <0> 0.1051 46 H18 0.0135 -5.1505 2.1317 H 1 <0> 0.0890 47 H19 0.3301 -3.9691 0.8386 H 1 <0> 0.0859 48 H20 0.3999 -6.9805 0.5544 H 1 <0> 0.0817 49 H21 0.7166 -5.7990 -0.7387 H 1 <0> 0.1030 50 H22 1.8484 -7.9011 -1.2804 H 1 <0> 0.1514 51 H23 3.0696 -6.6667 -0.8890 H 1 <0> 0.1445 52 H24 3.1672 -7.5592 1.3202 H 1 <0> 0.4406 53 H25 2.0368 -8.7018 0.9578 H 1 <0> 0.4340 54 H26 3.5077 -8.7339 0.2161 H 1 <0> 0.4405 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 9 1 16 8 35 1 17 9 10 2 18 9 24 1 19 10 11 1 20 10 20 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 37 1 29 16 17 ar 30 16 38 1 31 17 18 ar 32 17 39 1 33 18 19 1 34 20 21 2 35 20 22 1 36 22 23 1 37 23 40 1 38 23 41 1 39 23 42 1 40 24 43 1 41 24 44 1 42 24 45 1 43 25 26 1 44 25 46 1 45 25 47 1 46 26 27 1 47 27 28 1 48 27 48 1 49 27 49 1 50 28 29 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 @MOLECULE ZINC00334294 20 20 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-2-phenyl-acetamide @ATOM 1 C1 -1.7583 4.1446 -3.6173 C.ar 1 <0> -0.1127 2 C2 -1.2520 4.7642 -2.4901 C.ar 1 <0> -0.1150 3 C3 -1.1131 4.0522 -1.3134 C.ar 1 <0> -0.1095 4 C4 -1.4809 2.7206 -1.2639 C.ar 1 <0> -0.1239 5 C5 -1.9822 2.0995 -2.3925 C.ar 1 <0> -0.1054 6 C6 -2.1252 2.8127 -3.5680 C.ar 1 <0> -0.1129 7 C7 -1.3296 1.9443 0.0189 C.3 1 <0> 0.1349 8 H1 -1.3549 2.6315 0.8646 H 1 <0> 0.1345 9 C8 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4946 10 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5318 11 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.8475 12 O2 -2.3999 1.0049 0.1363 O.3 1 <0> -0.5284 13 H2 -1.8674 4.7011 -4.5364 H 1 <0> 0.1262 14 H3 -0.9654 5.8048 -2.5286 H 1 <0> 0.1278 15 H4 -0.7176 4.5363 -0.4328 H 1 <0> 0.1269 16 H5 -2.2655 1.0580 -2.3550 H 1 <0> 0.1232 17 H6 -2.5210 2.3287 -4.4486 H 1 <0> 0.1273 18 H7 1.9900 1.4248 -0.0093 H 1 <0> 0.4049 19 H8 1.1304 2.8682 0.0067 H 1 <0> 0.4024 20 H9 -2.4388 0.3609 -0.5840 H 1 <0> 0.3844 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 am 18 11 18 1 19 11 19 1 20 12 20 1 @MOLECULE ZINC00334292 20 20 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-2-phenyl-acetamide @ATOM 1 C1 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1122 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1154 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1081 4 C4 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1244 5 C5 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1057 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1132 7 C7 1.1505 3.5924 0.0099 C.3 1 <0> 0.1349 8 H1 0.1767 3.9443 -0.3307 H 1 <0> 0.1340 9 C8 1.4035 4.0909 1.4094 C.2 1 <0> 0.4945 10 O1 2.4083 4.7240 1.6552 O.2 1 <0> -0.5321 11 N1 0.5131 3.8333 2.3878 N.am 1 <0> -0.8474 12 O2 2.1679 4.0871 -0.8632 O.3 1 <0> -0.5283 13 H2 1.2231 -1.7588 -0.0196 H 1 <0> 0.1262 14 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1278 15 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1274 16 H5 3.3052 1.9634 -0.0192 H 1 <0> 0.1229 17 H6 3.3386 -0.4987 -0.0327 H 1 <0> 0.1272 18 H7 -0.2906 3.3270 2.1912 H 1 <0> 0.4027 19 H8 0.6759 4.1542 3.2886 H 1 <0> 0.4048 20 H9 3.0626 3.8126 -0.6199 H 1 <0> 0.3844 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 am 18 11 18 1 19 11 19 1 20 12 20 1 @MOLECULE ZINC13507793 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-[(1R,3R,5R,6R,8R)-3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]octan-8-yl]-1H-purin-6-one @ATOM 1 C1 -1.1292 2.2529 0.0190 C.2 1 <0> 0.2281 2 N1 -0.7778 3.5055 0.0283 N.2 1 <0> -0.4249 3 C2 0.5747 3.5922 0.0159 C.2 1 <0> -0.1304 4 C3 1.4929 4.6683 0.0133 C.2 1 <0> 0.5950 5 O1 1.1020 5.8231 0.0229 O.2 1 <0> -0.5147 6 N2 2.8141 4.3845 -0.0005 N.am 1 <0> -0.6417 7 H1 3.4827 5.1281 -0.0027 H 1 <0> 0.4290 8 C4 3.2399 3.0897 -0.0115 C.2 1 <0> 0.5987 9 N3 2.3971 2.0812 -0.0093 N.2 1 <0> -0.5413 10 C5 1.0746 2.2851 0.0041 C.2 1 <0> 0.3060 11 N4 -0.0178 1.4608 0.0101 N.pl3 1 <0> -0.4470 12 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3003 13 H2 0.8197 -0.3658 -0.6215 H 1 <0> 0.1241 14 C7 0.1487 -0.5412 1.4347 C.3 1 <0> 0.0120 15 H3 -0.2910 0.1569 2.1470 H 1 <0> 0.1175 16 C8 -0.6460 -1.8643 1.4211 C.3 1 <0> 0.0115 17 H4 -1.2516 -1.9934 2.3182 H 1 <0> 0.1300 18 C9 -1.5032 -1.7802 0.1424 C.3 1 <0> 0.0915 19 H5 -1.2278 -2.5847 -0.5396 H 1 <0> 0.1149 20 O2 -1.2513 -0.5145 -0.4755 O.3 1 <0> -0.3502 21 C10 -2.9854 -1.8937 0.5046 C.3 1 <0> 0.0771 22 O3 -3.7664 -1.9321 -0.6914 O.3 1 <0> -0.5622 23 O4 0.3119 -2.9378 1.2460 O.3 1 <0> -0.6483 24 P1 1.6132 -2.3814 2.0559 P.3 1 <0> 2.0732 25 O5 1.4972 -2.6626 3.5043 O.2 1 <0> -1.0356 26 O6 1.5221 -0.7752 1.7534 O.3 1 <0> -0.6320 27 N5 4.5876 2.8316 -0.0249 N.pl3 1 <0> -0.7453 28 H6 -2.1477 1.8937 0.0212 H 1 <0> 0.2240 29 H7 -3.1508 -2.8070 1.0761 H 1 <0> 0.0725 30 H8 -3.2801 -1.0319 1.1035 H 1 <0> 0.0589 31 H9 -4.7184 -2.0038 -0.5374 H 1 <0> 0.3818 32 H10 4.9964 3.2365 -0.8428 H 1 <0> 0.3697 33 H11 4.9060 1.9154 -0.0329 H 1 <0> 0.3998 34 O7 2.9738 -2.9999 1.4573 O.3 1 <0> -1.0422 @BOND 1 1 11 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 26 1 21 14 16 1 22 16 17 1 23 16 18 1 24 16 23 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 29 1 30 21 30 1 31 22 31 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 34 1 36 27 32 1 37 27 33 1 @MOLECULE ZINC08381630 49 52 0 0 0 SMALL USER_CHARGES 2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -1.2451 0.5388 11.9307 C.ar 1 <0> -0.0935 2 C2 -1.7440 0.9642 10.7121 C.ar 1 <0> -0.1232 3 C3 -1.1384 0.5661 9.5385 C.ar 1 <0> -0.0794 4 C4 -0.0194 -0.2683 9.5821 C.ar 1 <0> -0.0738 5 C5 0.4752 -0.6985 10.8152 C.ar 1 <0> -0.0802 6 C6 -0.1367 -0.2880 11.9813 C.ar 1 <0> -0.1209 7 C7 0.6343 -0.6986 8.3298 C.2 1 <0> 0.2095 8 C8 1.7220 -1.5106 8.4059 C.2 1 <0> -0.3134 9 C9 2.3620 -1.9335 7.2163 C.2 1 <0> 0.4250 10 O1 3.3399 -2.6624 7.2470 O.2 1 <0> -0.4721 11 C10 1.8002 -1.4579 5.9383 C.ar 1 <0> -0.2538 12 C11 2.3666 -1.8230 4.7168 C.ar 1 <0> 0.0100 13 C12 1.8205 -1.3636 3.5520 C.ar 1 <0> -0.2088 14 C13 0.7020 -0.5333 3.5778 C.ar 1 <0> 0.1891 15 C14 0.1317 -0.1580 4.7828 C.ar 1 <0> -0.1765 16 C15 0.6720 -0.6208 5.9740 C.ar 1 <0> 0.1837 17 O2 0.1319 -0.2726 7.1604 O.3 1 <0> -0.2189 18 O3 0.1702 -0.0840 2.4125 O.3 1 <0> -0.3128 19 C16 0.8084 -0.5023 1.2042 C.3 1 <0> 0.2137 20 H1 0.8626 -1.5907 1.1797 H 1 <0> 0.1204 21 C17 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0663 22 H2 0.4648 -0.3570 -0.9196 H 1 <0> 0.1038 23 C18 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0838 24 H3 -0.5266 1.8804 0.9080 H 1 <0> 0.0821 25 C19 1.4223 2.0468 -0.0005 C.3 1 <0> 0.0899 26 H4 1.4178 3.1351 0.0612 H 1 <0> 0.0848 27 C20 2.1738 1.4693 1.2018 C.3 1 <0> 0.1003 28 H5 1.7049 1.8143 2.1234 H 1 <0> 0.0895 29 O4 2.1285 0.0420 1.1493 O.3 1 <0> -0.3523 30 C21 3.6306 1.9353 1.1651 C.3 1 <0> 0.0888 31 O5 4.3023 1.4923 2.3460 O.3 1 <0> -0.5654 32 O6 2.0679 1.6384 -1.2082 O.3 1 <0> -0.5488 33 O7 -0.7069 2.0027 -1.1483 O.3 1 <0> -0.5590 34 O8 -1.3354 -0.5003 0.0853 O.3 1 <0> -0.5507 35 H6 -1.7229 0.8538 12.8466 H 1 <0> 0.1303 36 H7 -2.6092 1.6098 10.6799 H 1 <0> 0.1321 37 H8 -1.5290 0.8986 8.5880 H 1 <0> 0.1349 38 H9 1.3376 -1.3475 10.8560 H 1 <0> 0.1361 39 H10 0.2474 -0.6164 12.9358 H 1 <0> 0.1343 40 H11 2.0952 -1.8308 9.3674 H 1 <0> 0.1620 41 H12 3.2339 -2.4661 4.6921 H 1 <0> 0.1460 42 H13 2.2584 -1.6453 2.6059 H 1 <0> 0.1466 43 H14 -0.7328 0.4893 4.7950 H 1 <0> 0.1505 44 H15 4.1239 1.5169 0.2878 H 1 <0> 0.0687 45 H16 3.6628 3.0237 1.1155 H 1 <0> 0.0640 46 H17 5.2326 1.7526 2.3904 H 1 <0> 0.3845 47 H18 1.6413 1.9651 -2.0122 H 1 <0> 0.3894 48 H19 -1.6251 1.7058 -1.2097 H 1 <0> 0.3949 49 H20 -1.3977 -1.4652 0.0848 H 1 <0> 0.3885 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 38 1 12 6 39 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 41 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 @MOLECULE ZINC04096745 58 61 0 0 0 SMALL USER_CHARGES 11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -2.5818 3.8107 -2.5120 C.3 1 <0> -0.1443 2 C2 -1.9608 3.1254 -1.2932 C.3 1 <0> -0.0463 3 C3 -2.1808 1.6172 -1.3962 C.3 1 <0> -0.1052 4 C4 -1.4931 0.9158 -0.2203 C.3 1 <0> -0.1655 5 C5 -1.9915 1.5324 1.0681 C.2 1 <0> 0.3598 6 O1 -2.4212 0.8414 1.9604 O.2 1 <0> -0.4570 7 C6 -1.9430 3.0383 1.2052 C.3 1 <0> -0.1624 8 C7 -2.6143 3.6686 -0.0207 C.3 1 <0> -0.0705 9 H1 -3.6789 3.4348 -0.0272 H 1 <0> 0.0774 10 C8 -2.4212 5.1874 0.0334 C.3 1 <0> -0.1162 11 C9 -0.9249 5.5080 0.0506 C.3 1 <0> -0.1185 12 C10 -0.2699 4.9589 -1.2171 C.3 1 <0> -0.0781 13 H2 -0.7266 5.4167 -2.0945 H 1 <0> 0.0988 14 C11 -0.4643 3.4349 -1.2672 C.3 1 <0> -0.0656 15 H3 -0.0278 2.9934 -0.3713 H 1 <0> 0.0790 16 C12 0.2182 2.8236 -2.4859 C.3 1 <0> 0.1090 17 H4 0.1278 1.7384 -2.4384 H 1 <0> 0.0582 18 C13 1.7077 3.2025 -2.5432 C.3 1 <0> -0.1283 19 C14 1.7884 4.7162 -2.5551 C.3 1 <0> -0.0374 20 C15 1.2237 5.2226 -1.2000 C.3 1 <0> -0.0780 21 H5 1.6928 4.6946 -0.3698 H 1 <0> 0.0804 22 C16 1.6426 6.6968 -1.2221 C.3 1 <0> -0.1109 23 C17 3.0876 6.6394 -1.7887 C.3 1 <0> -0.1473 24 C18 3.1859 5.3249 -2.6023 C.3 1 <0> 0.1033 25 C19 3.5788 5.6207 -4.0268 C.2 1 <0> 0.3341 26 O2 3.3505 6.7067 -4.5031 O.2 1 <0> -0.4134 27 C20 4.2565 4.5612 -4.8570 C.3 1 <0> 0.0401 28 O3 4.5265 5.0785 -6.1615 O.3 1 <0> -0.5569 29 O4 4.1322 4.4395 -2.0003 O.3 1 <0> -0.5397 30 C21 0.9443 5.2698 -3.7049 C.3 1 <0> -0.1661 31 O5 -0.4297 3.2939 -3.6696 O.3 1 <0> -0.5454 32 H6 -3.6674 3.8135 -2.4135 H 1 <0> 0.0403 33 H7 -2.2201 4.8370 -2.5753 H 1 <0> 0.0614 34 H8 -2.3004 3.2699 -3.4156 H 1 <0> 0.0873 35 H9 -1.7599 1.2521 -2.3330 H 1 <0> 0.0800 36 H10 -3.2494 1.4038 -1.3714 H 1 <0> 0.0683 37 H11 -1.7124 -0.0597 -0.2396 H 1 <0> 0.0788 38 H12 -0.4137 1.0472 -0.2959 H 1 <0> 0.0965 39 H13 -0.9904 3.3374 1.2614 H 1 <0> 0.0941 40 H14 -2.4712 3.3432 2.1086 H 1 <0> 0.0869 41 H15 -2.8810 5.6440 -0.8431 H 1 <0> 0.0723 42 H16 -2.8884 5.5815 0.9359 H 1 <0> 0.0642 43 H17 -0.7854 6.5882 0.0927 H 1 <0> 0.0660 44 H18 -0.4649 5.0481 0.9252 H 1 <0> 0.0629 45 H19 2.2239 2.8106 -1.6668 H 1 <0> 0.0823 46 H20 2.1583 2.7989 -3.4499 H 1 <0> 0.0644 47 H21 1.6395 7.1137 -0.2150 H 1 <0> 0.0712 48 H22 0.9926 7.2726 -1.8809 H 1 <0> 0.0732 49 H23 3.8095 6.6289 -0.9721 H 1 <0> 0.0794 50 H24 3.2700 7.4958 -2.4378 H 1 <0> 0.0836 51 H25 5.1154 4.2941 -4.4200 H 1 <0> 0.0724 52 H26 3.6046 3.6915 -4.9388 H 1 <0> 0.0795 53 H27 4.9632 4.4491 -6.7516 H 1 <0> 0.3863 54 H28 5.0396 4.7739 -2.0012 H 1 <0> 0.3792 55 H29 -0.1124 5.1130 -3.4880 H 1 <0> 0.1160 56 H30 1.1378 6.3366 -3.8168 H 1 <0> 0.0519 57 H31 1.2060 4.7541 -4.6288 H 1 <0> 0.0479 58 H32 -0.0510 2.9479 -4.4893 H 1 <0> 0.3668 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 39 1 18 7 40 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 41 1 23 10 42 1 24 11 12 1 25 11 43 1 26 11 44 1 27 12 13 1 28 12 20 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 18 1 34 16 31 1 35 18 19 1 36 18 45 1 37 18 46 1 38 19 24 1 39 19 20 1 40 19 30 1 41 20 21 1 42 20 22 1 43 22 23 1 44 22 47 1 45 22 48 1 46 23 24 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 29 1 51 25 26 2 52 25 27 1 53 27 28 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 @MOLECULE ZINC01599726 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1442 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0526 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1511 4 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1270 5 C5 2.0617 0.1708 -1.6217 C.3 1 <0> -0.0831 6 C6 2.7013 -0.8187 -2.6274 C.3 1 <0> -0.1026 7 C7 2.3141 -2.1801 -2.0601 C.2 1 <0> -0.0973 8 C8 3.0442 -3.2672 -2.0235 C.2 1 <0> -0.1826 9 C9 0.8972 -1.9986 -1.5458 C.3 1 <0> -0.1411 10 H1 0.5265 -2.7521 -0.8509 H 1 <0> 0.1073 11 C10 -0.0914 -1.1700 -2.3679 C.3 1 <0> -0.1372 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0559 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0559 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0548 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0714 16 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0591 17 H7 -1.4185 -1.6235 0.0069 H 1 <0> 0.0538 18 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.0565 19 H9 1.8926 1.1395 -2.0920 H 1 <0> 0.0709 20 H10 2.6894 0.2775 -0.7371 H 1 <0> 0.0746 21 H11 2.2803 -0.6821 -3.6235 H 1 <0> 0.0796 22 H12 3.7849 -0.7028 -2.6463 H 1 <0> 0.0729 23 H13 4.0456 -3.2590 -2.4278 H 1 <0> 0.1042 24 H14 2.6446 -4.1716 -1.5891 H 1 <0> 0.1024 25 H15 -1.1542 -1.3317 -2.1879 H 1 <0> 0.1074 26 H16 0.1806 -0.9396 -3.3979 H 1 <0> 0.0923 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 9 1 12 4 11 1 13 4 5 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 2 21 7 9 1 22 8 23 1 23 8 24 1 24 9 10 1 25 9 11 1 26 11 25 1 27 11 26 1 @MOLECULE ZINC02038870 36 37 0 0 0 SMALL USER_CHARGES 3-(5-carboxy-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzoic acid @ATOM 1 C1 -9.1113 -0.1380 -2.0559 C.3 1 <0> 0.0275 2 O1 -7.8989 0.6154 -2.1238 O.3 1 <0> -0.3155 3 C2 -7.0557 0.5253 -1.0604 C.ar 1 <0> 0.0789 4 C3 -7.3903 -0.2688 0.0195 C.ar 1 <0> -0.1509 5 C4 -6.5256 -0.3639 1.1147 C.ar 1 <0> -0.0839 6 C5 -5.3214 0.3412 1.1153 C.ar 1 <0> -0.0835 7 C6 -4.9887 1.1436 0.0309 C.ar 1 <0> -0.0339 8 C7 -5.8571 1.2340 -1.0621 C.ar 1 <0> 0.0847 9 O2 -5.5313 2.0134 -2.1248 O.3 1 <0> -0.4866 10 C8 -3.7116 1.8984 0.0295 C.ar 1 <0> -0.0464 11 C9 -2.5008 1.2172 0.0147 C.ar 1 <0> -0.0859 12 C10 -1.3016 1.9309 0.0187 C.ar 1 <0> -0.0893 13 C11 -1.3210 3.3293 0.0264 C.ar 1 <0> -0.1477 14 C12 -2.5258 4.0055 0.0358 C.ar 1 <0> 0.0736 15 C13 -3.7247 3.2972 0.0376 C.ar 1 <0> 0.1022 16 O3 -4.9069 3.9646 0.0477 O.3 1 <0> -0.4803 17 O4 -2.5409 5.3654 0.0437 O.3 1 <0> -0.3149 18 C14 -1.2749 6.0283 0.0418 C.3 1 <0> 0.0276 19 C15 -0.0144 1.2108 0.0087 C.2 1 <0> 0.4937 20 O5 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6248 21 C16 -6.8843 -1.2126 2.2665 C.2 1 <0> 0.4931 22 O6 -6.1330 -1.2949 3.2178 O.co2 1 <0> -0.6232 23 H1 -8.8756 -1.1977 -1.9580 H 1 <0> 0.0541 24 H2 -9.6927 0.1861 -1.1928 H 1 <0> 0.0542 25 H3 -9.6904 0.0229 -2.9653 H 1 <0> 0.0906 26 H4 -8.3207 -0.8173 0.0178 H 1 <0> 0.1395 27 H5 -4.6508 0.2660 1.9586 H 1 <0> 0.1362 28 H6 -5.0309 1.5524 -2.8120 H 1 <0> 0.3789 29 H7 -2.4877 0.1373 0.0042 H 1 <0> 0.1356 30 H8 -0.3928 3.8815 0.0254 H 1 <0> 0.1392 31 H9 -5.2539 4.1633 -0.8327 H 1 <0> 0.3805 32 H10 -0.7187 5.7467 -0.8524 H 1 <0> 0.0533 33 H11 -1.4297 7.1072 0.0487 H 1 <0> 0.0905 34 H12 -0.7107 5.7365 0.9275 H 1 <0> 0.0543 35 O7 1.1432 1.9004 0.0013 O.co2 1 <0> -0.7609 36 O8 -8.0453 -1.8966 2.2637 O.co2 1 <0> -0.7607 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 21 1 12 6 7 ar 13 6 27 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 28 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 29 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 30 1 26 14 15 ar 27 14 17 1 28 15 16 1 29 16 31 1 30 17 18 1 31 18 32 1 32 18 33 1 33 18 34 1 34 19 20 2 35 19 35 1 36 21 22 2 37 21 36 1 @MOLECULE ZINC37256276 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3410 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6022 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5003 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0990 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3083 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5501 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4465 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3004 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4794 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3021 11 H1 -0.2916 -2.9008 -0.6079 H 1 <0> 0.1152 12 C7 0.1897 -3.4769 1.4271 C.3 1 <0> 0.0700 13 H2 -0.8899 -3.3913 1.5509 H 1 <0> 0.0849 14 C8 0.6413 -4.9463 1.6104 C.3 1 <0> -0.1843 15 C9 0.7433 -5.4398 0.1446 C.3 1 <0> 0.0796 16 H3 -0.2394 -5.7183 -0.2359 H 1 <0> 0.0934 17 O1 1.2544 -4.2893 -0.5663 O.3 1 <0> -0.3406 18 C10 1.7137 -6.6180 0.0392 C.3 1 <0> 0.1386 19 O2 1.7013 -7.1273 -1.2960 O.3 1 <0> -0.7614 20 P1 2.6062 -8.3725 -1.7679 P.3 1 <0> 2.2898 21 O3 4.0887 -8.0847 -1.4417 O.2 1 <0> -1.1033 22 O4 2.1536 -9.6490 -1.0245 O.3 1 <0> -1.1179 23 O5 2.4378 -8.5873 -3.3546 O.3 1 <0> -1.0976 24 P2 3.2589 -9.4157 -4.4644 P.3 1 <0> 2.3455 25 O6 4.7737 -9.2799 -4.1921 O.2 1 <0> -1.1156 26 O7 2.8553 -10.9055 -4.3982 O.3 1 <0> -1.1403 27 O8 2.9222 -8.8329 -5.9270 O.3 1 <0> -1.1051 28 P3 3.6041 -8.9886 -7.3771 P.3 1 <0> 2.2212 29 O9 5.1633 -8.9576 -7.2271 O.2 1 <0> -1.1972 30 O10 3.1680 -10.3510 -8.0158 O.3 1 <0> -1.2116 31 O11 3.1447 -7.8086 -8.2996 O.3 1 <0> -1.2130 32 O12 0.8671 -2.6237 2.3519 O.3 1 <0> -0.5467 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8255 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1960 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2274 36 H6 1.6107 -4.9964 2.1061 H 1 <0> 0.0985 37 H7 -0.1060 -5.5170 2.1618 H 1 <0> 0.0954 38 H8 2.7200 -6.2836 0.2912 H 1 <0> 0.0626 39 H9 1.4081 -7.4034 0.7304 H 1 <0> 0.0685 40 H10 0.6487 -2.7954 3.2781 H 1 <0> 0.3778 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4029 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4182 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC05273916 75 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1056 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0981 3 C3 0.0057 -0.6844 -1.1985 C.ar 1 <0> -0.1161 4 C4 0.0253 -2.0710 -1.2073 C.ar 1 <0> 0.0750 5 C5 0.0432 -2.7684 -0.0100 C.ar 1 <0> -0.1166 6 C6 0.0407 -2.0866 1.1951 C.ar 1 <0> -0.1403 7 C7 0.0230 -0.7028 1.2044 C.ar 1 <0> 0.1296 8 O1 0.0136 0.0051 2.3650 O.3 1 <0> -0.2994 9 C8 0.4028 -0.6700 3.5619 C.3 1 <0> 0.1184 10 C9 -0.3672 -1.9943 3.6429 C.3 1 <0> -0.1488 11 C10 0.0660 -2.8806 2.4766 C.3 1 <0> -0.0787 12 C11 1.9067 -0.9495 3.5301 C.3 1 <0> -0.1773 13 C12 0.0648 0.1976 4.7760 C.3 1 <0> -0.1039 14 C13 0.8145 1.5277 4.6769 C.3 1 <0> -0.1201 15 C14 0.4765 2.3953 5.8910 C.3 1 <0> -0.1151 16 C15 1.2263 3.7253 5.7919 C.3 1 <0> -0.0908 17 H1 2.2932 3.5334 5.6784 H 1 <0> 0.0675 18 C16 0.7173 4.5087 4.5803 C.3 1 <0> -0.1502 19 C17 0.9874 4.5414 7.0639 C.3 1 <0> -0.1151 20 C18 1.8350 5.8144 7.0198 C.3 1 <0> -0.1220 21 C19 1.5961 6.6304 8.2918 C.3 1 <0> -0.1151 22 C20 2.4436 7.9035 8.2477 C.3 1 <0> -0.0921 23 H2 3.4893 7.6385 8.0912 H 1 <0> 0.0677 24 C21 1.9660 8.7946 7.0994 C.3 1 <0> -0.1500 25 C22 2.3010 8.6572 9.5715 C.3 1 <0> -0.1152 26 C23 3.2431 9.8628 9.5759 C.3 1 <0> -0.1227 27 C24 3.1005 10.6166 10.8997 C.3 1 <0> -0.1155 28 C25 4.0425 11.8221 10.9042 C.3 1 <0> -0.0984 29 C26 3.6061 12.8144 9.8244 C.3 1 <0> -0.1495 30 C27 3.9924 12.5035 12.2732 C.3 1 <0> -0.1490 31 O2 0.0265 -2.7449 -2.3884 O.3 1 <0> -0.4973 32 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0690 33 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0653 34 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0729 35 H6 -0.0072 -0.1378 -2.1299 H 1 <0> 0.1336 36 H7 0.0595 -3.8483 -0.0168 H 1 <0> 0.1290 37 H8 -0.1451 -2.4913 4.5872 H 1 <0> 0.0852 38 H9 -1.4377 -1.8018 3.5712 H 1 <0> 0.0767 39 H10 -0.6077 -3.7330 2.3886 H 1 <0> 0.0830 40 H11 1.0791 -3.2375 2.6622 H 1 <0> 0.0799 41 H12 2.4498 -0.0075 3.4535 H 1 <0> 0.0702 42 H13 2.2000 -1.4646 4.4449 H 1 <0> 0.0719 43 H14 2.1418 -1.5755 2.6694 H 1 <0> 0.0630 44 H15 -1.0084 0.3865 4.8001 H 1 <0> 0.0723 45 H16 0.3631 -0.3206 5.6873 H 1 <0> 0.0813 46 H17 1.8878 1.3388 4.6528 H 1 <0> 0.0633 47 H18 0.5162 2.0459 3.7656 H 1 <0> 0.0736 48 H19 -0.5967 2.5841 5.9151 H 1 <0> 0.0613 49 H20 0.7749 1.8770 6.8023 H 1 <0> 0.0597 50 H21 -0.3497 4.7006 4.6938 H 1 <0> 0.0527 51 H22 1.2514 5.4562 4.5097 H 1 <0> 0.0542 52 H23 0.8875 3.9273 3.6741 H 1 <0> 0.0563 53 H24 -0.0671 4.8091 7.1312 H 1 <0> 0.0603 54 H25 1.2679 3.9481 7.9342 H 1 <0> 0.0593 55 H26 2.8894 5.5467 6.9525 H 1 <0> 0.0587 56 H27 1.5545 6.4076 6.1495 H 1 <0> 0.0666 57 H28 0.5416 6.8981 8.3590 H 1 <0> 0.0602 58 H29 1.8766 6.0372 9.1621 H 1 <0> 0.0594 59 H30 2.5698 9.7016 7.0679 H 1 <0> 0.0546 60 H31 2.0676 8.2576 6.1563 H 1 <0> 0.0549 61 H32 0.9203 9.0596 7.2558 H 1 <0> 0.0527 62 H33 1.2725 8.9994 9.6857 H 1 <0> 0.0603 63 H34 2.5569 7.9931 10.3971 H 1 <0> 0.0596 64 H35 4.2716 9.5206 9.4616 H 1 <0> 0.0591 65 H36 2.9872 10.5269 8.7503 H 1 <0> 0.0666 66 H37 2.0719 10.9588 11.0140 H 1 <0> 0.0606 67 H38 3.3563 9.9525 11.7253 H 1 <0> 0.0599 68 H39 5.0603 11.4887 10.7014 H 1 <0> 0.0678 69 H40 4.2773 13.6733 9.8276 H 1 <0> 0.0523 70 H41 3.6419 12.3290 8.8491 H 1 <0> 0.0562 71 H42 2.5884 13.1478 10.0273 H 1 <0> 0.0534 72 H43 4.3032 11.7966 13.0425 H 1 <0> 0.0533 73 H44 4.6635 13.3624 12.2764 H 1 <0> 0.0536 74 H45 2.9746 12.8369 12.4761 H 1 <0> 0.0536 75 H46 0.9102 -2.9273 -2.7362 H 1 <0> 0.3872 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 36 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 @MOLECULE ZINC00391177 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0229 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3061 3 C2 0.6051 -0.6064 -1.0545 C.ar 1 <0> 0.1879 4 C3 1.1726 0.1715 -2.0621 C.ar 1 <0> -0.2276 5 C4 1.7820 -0.4190 -3.1308 C.ar 1 <0> -0.0103 6 C5 1.8380 -1.8150 -3.2156 C.ar 1 <0> -0.2012 7 C6 2.4860 -2.4761 -4.3503 C.2 1 <0> 0.0108 8 C7 2.5080 -3.8341 -4.3748 C.2 1 <0> -0.2569 9 C8 1.9159 -4.5642 -3.3238 C.2 1 <0> 0.5094 10 O2 1.9427 -5.7814 -3.3580 O.2 1 <0> -0.4611 11 O3 1.3239 -3.9521 -2.2862 O.3 1 <0> -0.2700 12 C9 1.2671 -2.6057 -2.2012 C.ar 1 <0> 0.1893 13 C10 0.6563 -1.9891 -1.1195 C.ar 1 <0> -0.1773 14 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0620 15 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0620 16 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1075 17 H4 1.1295 1.2486 -1.9968 H 1 <0> 0.1423 18 H5 2.2195 0.1889 -3.9089 H 1 <0> 0.1443 19 H6 2.9338 -1.8996 -5.1463 H 1 <0> 0.1541 20 H7 2.9775 -4.3533 -5.1973 H 1 <0> 0.1648 21 H8 0.2181 -2.5850 -0.3326 H 1 <0> 0.1531 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 12 ar 13 6 7 1 14 7 8 2 15 7 19 1 16 8 9 1 17 8 20 1 18 9 10 2 19 9 11 1 20 11 12 1 21 12 13 ar 22 13 21 1 @MOLECULE ZINC19364229 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.5838 1.7354 -2.0449 C.ar 1 <0> -0.1107 2 C2 6.6402 1.5890 -0.6715 C.ar 1 <0> -0.1163 3 C3 5.7105 0.7987 -0.0219 C.ar 1 <0> -0.1082 4 C4 4.7241 0.1552 -0.7456 C.ar 1 <0> -0.0914 5 C5 4.6671 0.3024 -2.1190 C.ar 1 <0> -0.0934 6 C6 5.5977 1.0915 -2.7687 C.ar 1 <0> -0.1225 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1743 8 H1 4.0605 -0.9234 0.9720 H 1 <0> 0.0708 9 C8 2.3932 0.0203 0.0319 C.ar 1 <0> -0.0842 10 C9 1.5996 0.1215 -1.0955 C.ar 1 <0> -0.0811 11 C10 0.3907 0.7885 -1.0324 C.ar 1 <0> -0.1132 12 C11 -0.0252 1.3549 0.1595 C.ar 1 <0> -0.0286 13 C12 0.7695 1.2532 1.2874 C.ar 1 <0> -0.1076 14 C13 1.9756 0.5811 1.2245 C.ar 1 <0> -0.0960 15 Cl1 -1.5432 2.1933 0.2394 Cl 1 <0> -0.0629 16 N1 3.5378 -1.9653 -0.7758 N.3 1 <0> -0.5298 17 C14 2.5169 -2.8115 -0.1418 C.3 1 <0> 0.0222 18 C15 2.3244 -4.0823 -0.9724 C.3 1 <0> 0.0017 19 N2 3.5990 -4.8067 -1.0618 N.4 1 <0> -0.3864 20 C16 4.6016 -3.9580 -1.7191 C.3 1 <0> -0.0032 21 C17 4.8130 -2.6862 -0.8947 C.3 1 <0> 0.0253 22 C18 3.4096 -6.0357 -1.8439 C.3 1 <0> 0.0041 23 C19 4.7036 -6.8519 -1.8326 C.3 1 <0> 0.0167 24 O1 4.9787 -7.2902 -0.5006 O.3 1 <0> -0.3695 25 C20 6.1728 -8.0657 -0.3788 C.3 1 <0> -0.0010 26 C21 6.3633 -8.4720 1.0598 C.2 1 <0> 0.4965 27 O2 5.5518 -8.1293 1.9027 O.co2 1 <0> -0.6775 28 O3 7.3291 -9.1434 1.3809 O.co2 1 <0> -0.6784 29 H2 7.3074 2.3565 -2.5519 H 1 <0> 0.1239 30 H3 7.4108 2.0918 -0.1060 H 1 <0> 0.1254 31 H4 5.7550 0.6838 1.0511 H 1 <0> 0.1218 32 H5 3.8967 -0.2007 -2.6845 H 1 <0> 0.1274 33 H6 5.5534 1.2062 -3.8417 H 1 <0> 0.1236 34 H7 1.9245 -0.3203 -2.0259 H 1 <0> 0.1377 35 H8 -0.2290 0.8679 -1.9133 H 1 <0> 0.1350 36 H9 0.4455 1.6953 2.2180 H 1 <0> 0.1366 37 H10 2.5937 0.4975 2.1061 H 1 <0> 0.1321 38 H11 2.8403 -3.0799 0.8639 H 1 <0> 0.0657 39 H12 1.5747 -2.2661 -0.0878 H 1 <0> 0.1233 40 H13 1.5779 -4.7179 -0.4962 H 1 <0> 0.1355 41 H14 1.9879 -3.8142 -1.9739 H 1 <0> 0.1340 42 H15 5.5432 -4.5015 -1.7965 H 1 <0> 0.1351 43 H16 4.2534 -3.6906 -2.7167 H 1 <0> 0.1344 44 H17 5.5460 -2.0494 -1.3900 H 1 <0> 0.1243 45 H18 5.1743 -2.9525 0.0986 H 1 <0> 0.0662 46 H19 2.6044 -6.6250 -1.4053 H 1 <0> 0.1376 47 H20 3.1524 -5.7767 -2.8710 H 1 <0> 0.1358 48 H21 4.5924 -7.7184 -2.4845 H 1 <0> 0.0876 49 H22 5.5270 -6.2327 -2.1887 H 1 <0> 0.0629 50 H23 6.0920 -8.9573 -1.0005 H 1 <0> 0.0560 51 H24 7.0266 -7.4716 -0.7047 H 1 <0> 0.0519 52 H25 3.9163 -5.0446 -0.1339 H 1 <0> 0.4362 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 35 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 36 1 26 14 37 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 38 1 31 17 39 1 32 18 19 1 33 18 40 1 34 18 41 1 35 19 20 1 36 19 22 1 37 19 52 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 25 26 1 51 25 50 1 52 25 51 1 53 26 27 2 54 26 28 1 @MOLECULE ZINC04342821 28 29 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione @ATOM 1 C1 -0.0178 1.4615 0.0101 C.2 1 <0> 0.0257 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5203 3 O1 -1.0390 -0.6345 0.0090 O.2 1 <0> -0.4818 4 N1 1.1889 -0.6455 -0.0128 N.am 1 <0> -0.6604 5 H1 1.2167 -1.6451 -0.0185 H 1 <0> 0.4418 6 C3 2.3357 0.0595 -0.0199 C.2 1 <0> 0.6865 7 O2 3.4000 -0.5285 -0.0332 O.2 1 <0> -0.5347 8 N2 2.3221 1.4043 -0.0130 N.am 1 <0> -0.4329 9 N3 1.1133 2.1103 0.0028 N.2 1 <0> -0.1032 10 C4 3.5889 2.1401 -0.0221 C.3 1 <0> 0.3333 11 H2 4.4192 1.4671 0.1917 H 1 <0> 0.1390 12 C5 3.5500 3.2905 1.0081 C.3 1 <0> 0.0368 13 H3 4.0453 2.9925 1.9322 H 1 <0> 0.0892 14 C6 4.3249 4.4367 0.3204 C.3 1 <0> 0.0483 15 H4 5.2054 4.7062 0.9036 H 1 <0> 0.0891 16 C7 4.7402 3.8432 -1.0441 C.3 1 <0> 0.0895 17 H5 5.7491 3.4343 -0.9887 H 1 <0> 0.0988 18 O3 3.7824 2.7921 -1.2962 O.3 1 <0> -0.3530 19 C8 4.6587 4.9113 -2.1365 C.3 1 <0> 0.0931 20 O4 5.1565 4.3758 -3.3643 O.3 1 <0> -0.5722 21 O5 3.4783 5.5729 0.1353 O.3 1 <0> -0.5345 22 O6 2.2012 3.6838 1.2688 O.3 1 <0> -0.5107 23 H6 -0.9560 1.9965 0.0174 H 1 <0> 0.2230 24 H7 3.6211 5.2181 -2.2680 H 1 <0> 0.0670 25 H8 5.2587 5.7740 -1.8467 H 1 <0> 0.0656 26 H9 5.1348 4.9996 -4.1029 H 1 <0> 0.3843 27 H10 3.1393 5.9492 0.9591 H 1 <0> 0.3802 28 H11 2.1182 4.4035 1.9093 H 1 <0> 0.3721 @BOND 1 1 9 2 2 1 2 1 3 1 23 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 6 am 8 6 7 2 9 6 8 am 10 8 9 1 11 8 10 1 12 10 11 1 13 10 18 1 14 10 12 1 15 12 13 1 16 12 14 1 17 12 22 1 18 14 15 1 19 14 16 1 20 14 21 1 21 16 17 1 22 16 18 1 23 16 19 1 24 19 20 1 25 19 24 1 26 19 25 1 27 20 26 1 28 21 27 1 29 22 28 1 @MOLECULE ZINC37256278 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3441 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6009 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5037 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1023 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2975 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5460 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4745 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2804 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4679 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2927 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1412 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0790 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0740 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> -0.1811 15 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0614 16 H3 2.7313 -4.5279 -0.9770 H 1 <0> 0.0868 17 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3182 18 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1393 19 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7622 20 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2901 21 O3 2.5758 -8.7172 1.8888 O.2 1 <0> -1.1036 22 O4 4.3043 -8.8016 0.0529 O.3 1 <0> -1.1174 23 O5 4.8912 -7.6599 2.2866 O.3 1 <0> -1.0973 24 P2 5.6132 -8.5476 3.4192 P.3 1 <0> 2.3457 25 O6 4.5641 -9.4373 4.1227 O.2 1 <0> -1.1159 26 O7 6.6902 -9.4411 2.7643 O.3 1 <0> -1.1403 27 O8 6.3062 -7.5773 4.5010 O.3 1 <0> -1.1050 28 P3 6.8968 -7.7954 5.9828 P.3 1 <0> 2.2214 29 O9 5.9599 -8.7647 6.7809 O.2 1 <0> -1.1974 30 O10 8.3316 -8.4171 5.8868 O.3 1 <0> -1.2116 31 O11 6.9736 -6.4165 6.7225 O.3 1 <0> -1.2130 32 O12 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.5467 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8227 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1982 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2301 36 H6 -0.0769 -5.6365 -1.5371 H 1 <0> 0.1033 37 H7 1.1180 -4.9860 -2.7076 H 1 <0> 0.0952 38 H8 1.1872 -6.8935 0.1958 H 1 <0> 0.0653 39 H9 2.3024 -7.0301 -1.1848 H 1 <0> 0.0688 40 H10 -1.5915 -3.6370 -2.4600 H 1 <0> 0.3818 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4041 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4198 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC04096762 59 62 0 0 0 SMALL USER_CHARGES 1-(3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-ethanone @ATOM 1 C1 3.5293 3.2715 1.3116 C.3 1 <0> -0.1418 2 C2 3.6361 1.7454 1.2891 C.3 1 <0> -0.0406 3 C3 4.6197 1.2863 2.3676 C.3 1 <0> -0.1085 4 C4 4.7218 -0.2403 2.3466 C.3 1 <0> -0.1543 5 C5 5.2192 -0.6995 0.9745 C.3 1 <0> 0.1046 6 H1 6.2012 -0.2680 0.7809 H 1 <0> 0.0519 7 C6 4.2377 -0.2381 -0.1047 C.3 1 <0> -0.1110 8 C7 4.1358 1.2884 -0.0834 C.3 1 <0> -0.0738 9 H2 5.1176 1.7210 -0.2762 H 1 <0> 0.0701 10 C8 3.1544 1.7486 -1.1631 C.3 1 <0> -0.1143 11 C9 1.7748 1.1450 -0.8920 C.3 1 <0> -0.1172 12 C10 1.2771 1.6070 0.4784 C.3 1 <0> -0.0752 13 H3 1.1904 2.6935 0.4914 H 1 <0> 0.0952 14 C11 2.2616 1.1311 1.5579 C.3 1 <0> -0.0635 15 H4 2.3445 0.0455 1.5055 H 1 <0> 0.0821 16 C12 1.7863 1.5077 2.9569 C.3 1 <0> 0.1126 17 H5 2.4668 1.0787 3.6923 H 1 <0> 0.0554 18 C13 0.3643 0.9866 3.2246 C.3 1 <0> -0.1408 19 C14 -0.5370 1.5639 2.1510 C.3 1 <0> -0.0463 20 C15 -0.0698 0.9818 0.7894 C.3 1 <0> -0.0817 21 H6 0.0203 -0.1029 0.8489 H 1 <0> 0.0737 22 C16 -1.2195 1.3718 -0.1461 C.3 1 <0> -0.1124 23 C17 -2.4812 1.0846 0.7496 C.3 1 <0> -0.1169 24 C18 -2.0047 1.1560 2.2219 C.3 1 <0> -0.1196 25 H7 -2.0831 0.2720 2.6827 H 1 <0> 0.0871 26 C19 -2.7978 2.1891 2.9800 C.2 1 <0> 0.3585 27 O1 -3.3538 3.0803 2.3842 O.2 1 <0> -0.4236 28 C20 -2.8971 2.1101 4.4816 C.3 1 <0> 0.0361 29 O2 -3.6960 3.1923 4.9638 O.3 1 <0> -0.5551 30 C21 -0.4258 3.0897 2.1265 C.3 1 <0> -0.1620 31 O3 1.7949 2.9308 3.0864 O.3 1 <0> -0.5437 32 O4 5.3132 -2.1253 0.9547 O.3 1 <0> -0.5697 33 H8 2.6704 3.5844 0.7178 H 1 <0> 0.0584 34 H9 3.4037 3.6118 2.3395 H 1 <0> 0.0835 35 H10 4.4376 3.7055 0.8936 H 1 <0> 0.0381 36 H11 4.2658 1.6134 3.3453 H 1 <0> 0.0684 37 H12 5.6010 1.7189 2.1727 H 1 <0> 0.0621 38 H13 3.7403 -0.6728 2.5406 H 1 <0> 0.0709 39 H14 5.4217 -0.5681 3.1152 H 1 <0> 0.0612 40 H15 3.2559 -0.6704 0.0885 H 1 <0> 0.0754 41 H16 4.5926 -0.5650 -1.0821 H 1 <0> 0.0666 42 H17 3.5089 1.4199 -2.1400 H 1 <0> 0.0610 43 H18 3.0839 2.8363 -1.1496 H 1 <0> 0.0675 44 H19 1.8450 0.0573 -0.9053 H 1 <0> 0.0629 45 H20 1.0766 1.4735 -1.6619 H 1 <0> 0.0630 46 H21 0.3524 -0.1021 3.1727 H 1 <0> 0.0747 47 H22 0.0282 1.3145 4.2083 H 1 <0> 0.0652 48 H23 -1.1638 2.4290 -0.4056 H 1 <0> 0.0709 49 H24 -1.2138 0.7526 -1.0431 H 1 <0> 0.0696 50 H25 -2.8724 0.0910 0.5307 H 1 <0> 0.0687 51 H26 -3.2480 1.8375 0.5677 H 1 <0> 0.0803 52 H27 -3.3194 1.2420 4.7425 H 1 <0> 0.0696 53 H28 -1.8992 2.1736 4.9156 H 1 <0> 0.0764 54 H29 -3.8030 3.2045 5.9248 H 1 <0> 0.3847 55 H30 -1.1895 3.4990 1.4653 H 1 <0> 0.0515 56 H31 -0.5696 3.4807 3.1337 H 1 <0> 0.0443 57 H32 0.5611 3.3763 1.7630 H 1 <0> 0.1081 58 H33 1.5040 3.2487 3.9520 H 1 <0> 0.3651 59 H34 5.9196 -2.4887 1.6145 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 7 1 16 5 32 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 31 1 36 18 19 1 37 18 46 1 38 18 47 1 39 19 24 1 40 19 20 1 41 19 30 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 26 1 52 26 27 2 53 26 28 1 54 28 29 1 55 28 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 32 59 1 @MOLECULE ZINC00520134 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3930 0.0097 C.ar 1 <0> -0.1370 2 C2 1.1785 2.0782 0.0020 C.ar 1 <0> 0.1175 3 N1 2.3300 1.4317 -0.0129 N.ar 1 <0> -0.4791 4 C3 2.3908 0.1125 -0.0206 C.ar 1 <0> 0.1222 5 C4 1.2419 -0.6482 -0.0138 C.ar 1 <0> -0.1757 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0778 7 S1 -1.4976 -0.9290 0.0119 S.3 1 <0> 0.0091 8 S2 -0.8757 -2.8823 -0.0047 S.3 1 <0> 0.0091 9 C6 -0.5875 -3.2524 1.6937 C.ar 1 <0> -0.0779 10 C7 -0.8017 -2.2901 2.6838 C.ar 1 <0> -0.1757 11 C8 -0.5647 -2.6206 4.0003 C.ar 1 <0> 0.1222 12 N2 -0.1410 -3.8271 4.3302 N.ar 1 <0> -0.4791 13 C9 0.0736 -4.7644 3.4249 C.ar 1 <0> 0.1176 14 C10 -0.1441 -4.5178 2.0868 C.ar 1 <0> -0.1370 15 H1 -0.9549 1.9280 0.0260 H 1 <0> 0.1448 16 H2 1.1738 3.1582 0.0078 H 1 <0> 0.1670 17 H3 3.3536 -0.3766 -0.0328 H 1 <0> 0.1637 18 H4 1.2989 -1.7266 -0.0208 H 1 <0> 0.1452 19 H5 -1.1479 -1.3014 2.4210 H 1 <0> 0.1452 20 H6 -0.7272 -1.8832 4.7725 H 1 <0> 0.1637 21 H7 0.4202 -5.7382 3.7378 H 1 <0> 0.1670 22 H8 0.0293 -5.2901 1.3521 H 1 <0> 0.1448 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 4 5 ar 8 4 17 1 9 5 6 ar 10 5 18 1 11 6 7 1 12 7 8 1 13 8 9 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 19 1 18 11 12 ar 19 11 20 1 20 12 13 ar 21 13 14 ar 22 13 21 1 23 14 22 1 @MOLECULE ZINC03117816 28 29 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione @ATOM 1 C1 4.5603 -0.3295 -1.6731 C.2 1 <0> 0.0559 2 C2 5.7089 -0.5881 -0.8000 C.2 1 <0> 0.5191 3 O1 6.7673 -0.9636 -1.2691 O.2 1 <0> -0.4776 4 N1 5.5782 -0.4044 0.5301 N.am 1 <0> -0.6598 5 H1 6.3540 -0.5770 1.1371 H 1 <0> 0.4433 6 C3 4.4039 0.0112 1.0407 C.2 1 <0> 0.6898 7 O2 4.2967 0.1733 2.2410 O.2 1 <0> -0.5240 8 N2 3.3474 0.2492 0.2433 N.am 1 <0> -0.4462 9 N3 3.4372 0.0665 -1.1417 N.2 1 <0> -0.1762 10 C4 2.0842 0.7001 0.8325 C.3 1 <0> 0.3353 11 H2 2.2511 1.0281 1.8585 H 1 <0> 0.1528 12 C5 1.5017 1.8607 -0.0023 C.3 1 <0> 0.0418 13 H3 1.8932 1.8417 -1.0193 H 1 <0> 0.1036 14 C6 -0.0189 1.5452 0.0105 C.3 1 <0> 0.0455 15 H4 -0.5088 1.9364 -0.8811 H 1 <0> 0.0965 16 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0907 17 H5 0.1315 -0.3751 -1.0147 H 1 <0> 0.1015 18 O3 1.1303 -0.3683 0.8131 O.3 1 <0> -0.3458 19 C8 -1.2901 -0.5560 0.6074 C.3 1 <0> 0.0846 20 O4 -1.3033 -1.9797 0.4851 O.3 1 <0> -0.5701 21 O5 -0.6387 2.0454 1.1970 O.3 1 <0> -0.5378 22 O6 1.7653 3.1187 0.6223 O.3 1 <0> -0.5412 23 H6 4.6416 -0.4698 -2.7409 H 1 <0> 0.2262 24 H7 -1.3441 -0.2813 1.6608 H 1 <0> 0.0673 25 H8 -2.1466 -0.1380 0.0785 H 1 <0> 0.0644 26 H9 -2.0954 -2.3984 0.8489 H 1 <0> 0.3844 27 H10 -0.6741 3.0105 1.2454 H 1 <0> 0.3870 28 H11 1.3455 3.8713 0.1836 H 1 <0> 0.3891 @BOND 1 1 9 2 2 1 2 1 3 1 23 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 6 am 8 6 7 2 9 6 8 am 10 8 9 1 11 8 10 1 12 10 11 1 13 10 18 1 14 10 12 1 15 12 13 1 16 12 14 1 17 12 22 1 18 14 15 1 19 14 16 1 20 14 21 1 21 16 17 1 22 16 18 1 23 16 19 1 24 19 20 1 25 19 24 1 26 19 25 1 27 20 26 1 28 21 27 1 29 22 28 1 @MOLECULE ZINC00391122 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1298 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1352 3 C3 -1.1371 -0.6826 0.0093 C.2 1 <0> -0.1340 4 C4 -1.1171 -2.1602 0.0011 C.ar 1 <0> -0.0206 5 C5 0.1001 -2.8430 -0.0083 C.ar 1 <0> -0.1390 6 C6 0.1173 -4.2223 -0.0154 C.ar 1 <0> -0.1026 7 C7 -1.0733 -4.9337 -0.0137 C.ar 1 <0> 0.0707 8 C8 -2.2914 -4.2584 -0.0042 C.ar 1 <0> 0.1060 9 C9 -2.3152 -2.8758 0.0087 C.ar 1 <0> -0.1888 10 O1 -3.4572 -4.9587 -0.0025 O.3 1 <0> -0.3078 11 C10 -4.6689 -4.2013 0.0073 C.3 1 <0> 0.0241 12 O2 -1.0513 -6.2931 -0.0216 O.3 1 <0> -0.4864 13 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0649 14 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0694 15 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0693 16 H4 0.9446 -0.5313 -0.0098 H 1 <0> 0.1152 17 H5 -2.0796 -0.1554 0.0211 H 1 <0> 0.1190 18 H6 1.0286 -2.2914 -0.0104 H 1 <0> 0.1313 19 H7 1.0599 -4.7494 -0.0227 H 1 <0> 0.1380 20 H8 -3.2590 -2.3509 0.0205 H 1 <0> 0.1342 21 H9 -4.7005 -3.5779 0.9008 H 1 <0> 0.0560 22 H10 -4.7089 -3.5682 -0.8791 H 1 <0> 0.0565 23 H11 -5.5217 -4.8802 0.0077 H 1 <0> 0.1027 24 H12 -1.0406 -6.6914 0.8595 H 1 <0> 0.3869 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 17 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 19 1 15 7 8 ar 16 7 12 1 17 8 9 ar 18 8 10 1 19 9 20 1 20 10 11 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 @MOLECULE ZINC04342824 28 29 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione @ATOM 1 C1 1.1074 3.1211 0.0078 C.2 1 <0> 0.0557 2 C2 1.1482 1.6559 -0.0000 C.2 1 <0> 0.5194 3 O1 2.2144 1.0692 -0.0133 O.2 1 <0> -0.4756 4 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6589 5 H1 0.0025 -0.0341 0.0061 H 1 <0> 0.4443 6 C3 -1.1861 1.6227 0.0165 C.2 1 <0> 0.6917 7 O2 -2.2252 0.9912 0.0180 O.2 1 <0> -0.5241 8 N2 -1.2281 2.9669 0.0288 N.am 1 <0> -0.4347 9 N3 -0.0495 3.7225 0.0216 N.2 1 <0> -0.1666 10 C4 -2.5242 3.6496 0.0439 C.3 1 <0> 0.3366 11 H2 -3.3216 2.9630 -0.2407 H 1 <0> 0.1394 12 C5 -2.5019 4.8840 -0.8931 C.3 1 <0> 0.0371 13 H3 -1.5353 5.3860 -0.8521 H 1 <0> 0.1082 14 C6 -3.6128 5.7737 -0.2840 C.3 1 <0> 0.0483 15 H4 -4.5469 5.6457 -0.8311 H 1 <0> 0.0967 16 C7 -3.7591 5.2588 1.1610 C.3 1 <0> 0.0918 17 H5 -4.7612 4.8584 1.3145 H 1 <0> 0.1001 18 O3 -2.7838 4.2190 1.3450 O.3 1 <0> -0.3530 19 C8 -3.4975 6.3980 2.1482 C.3 1 <0> 0.0895 20 O4 -3.7327 5.9374 3.4804 O.3 1 <0> -0.5711 21 O5 -3.2133 7.1457 -0.2881 O.3 1 <0> -0.5467 22 O6 -2.8247 4.5119 -2.2345 O.3 1 <0> -0.5468 23 H6 2.0227 3.6944 0.0024 H 1 <0> 0.2278 24 H7 -2.4631 6.7289 2.0554 H 1 <0> 0.0607 25 H8 -4.1663 7.2302 1.9282 H 1 <0> 0.0704 26 H9 -3.5858 6.6090 4.1604 H 1 <0> 0.3836 27 H10 -3.1060 7.5215 -1.1726 H 1 <0> 0.3863 28 H11 -2.8237 5.2505 -2.8587 H 1 <0> 0.3896 @BOND 1 1 9 2 2 1 2 1 3 1 23 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 6 am 8 6 7 2 9 6 8 am 10 8 9 1 11 8 10 1 12 10 11 1 13 10 18 1 14 10 12 1 15 12 13 1 16 12 14 1 17 12 22 1 18 14 15 1 19 14 16 1 20 14 21 1 21 16 17 1 22 16 18 1 23 16 19 1 24 19 20 1 25 19 24 1 26 19 25 1 27 20 26 1 28 21 27 1 29 22 28 1 @MOLECULE ZINC37256281 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3450 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5996 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5024 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1012 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2992 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5440 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4639 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2893 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4732 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3017 11 H1 -0.2916 -2.9008 -0.6079 H 1 <0> 0.1189 12 C7 0.1897 -3.4769 1.4271 C.3 1 <0> 0.0733 13 H2 0.7082 -2.8276 2.1326 H 1 <0> 0.0739 14 C8 0.6413 -4.9463 1.6104 C.3 1 <0> -0.1820 15 C9 0.7433 -5.4398 0.1446 C.3 1 <0> 0.0810 16 H3 -0.2394 -5.7183 -0.2359 H 1 <0> 0.0947 17 O1 1.2544 -4.2893 -0.5663 O.3 1 <0> -0.3385 18 C10 1.7137 -6.6180 0.0392 C.3 1 <0> 0.1379 19 O2 1.7013 -7.1273 -1.2960 O.3 1 <0> -0.7611 20 P1 2.6062 -8.3725 -1.7679 P.3 1 <0> 2.2901 21 O3 4.0887 -8.0847 -1.4417 O.2 1 <0> -1.1036 22 O4 2.1536 -9.6490 -1.0245 O.3 1 <0> -1.1180 23 O5 2.4378 -8.5873 -3.3546 O.3 1 <0> -1.0976 24 P2 3.2589 -9.4157 -4.4644 P.3 1 <0> 2.3457 25 O6 4.7737 -9.2799 -4.1921 O.2 1 <0> -1.1157 26 O7 2.8553 -10.9055 -4.3982 O.3 1 <0> -1.1404 27 O8 2.9222 -8.8329 -5.9270 O.3 1 <0> -1.1051 28 P3 3.6041 -8.9886 -7.3771 P.3 1 <0> 2.2213 29 O9 5.1633 -8.9576 -7.2271 O.2 1 <0> -1.1973 30 O10 3.1680 -10.3510 -8.0158 O.3 1 <0> -1.2116 31 O11 3.1447 -7.8086 -8.2996 O.3 1 <0> -1.2130 32 O12 -1.2253 -3.3617 1.5902 O.3 1 <0> -0.5476 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8236 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1989 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2331 36 H6 1.6107 -4.9964 2.1061 H 1 <0> 0.0965 37 H7 -0.1060 -5.5170 2.1618 H 1 <0> 0.0990 38 H8 2.7200 -6.2836 0.2912 H 1 <0> 0.0622 39 H9 1.4081 -7.4034 0.7304 H 1 <0> 0.0687 40 H10 -1.5363 -3.5660 2.4827 H 1 <0> 0.3812 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4041 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4188 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC12493634 58 61 0 0 0 SMALL USER_CHARGES (3R,5R,8R,9S,10S,13S,14S,17R)-17-ethyl-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-one @ATOM 1 C1 -1.6857 -5.8788 -2.8396 C.3 1 <0> -0.1609 2 C2 -1.8399 -4.3921 -2.5125 C.3 1 <0> -0.1480 3 C3 -0.6607 -3.9343 -1.6518 C.3 1 <0> 0.1417 4 C4 0.6630 -4.0534 -2.4477 C.3 1 <0> -0.1503 5 C5 1.2933 -2.6339 -2.4643 C.3 1 <0> -0.1141 6 C6 0.6776 -1.9720 -1.2270 C.3 1 <0> -0.0806 7 H1 1.1488 -2.3488 -0.3192 H 1 <0> 0.0768 8 C7 -0.7962 -2.4532 -1.3146 C.3 1 <0> -0.0473 9 C8 -1.4637 -2.1159 0.0039 C.3 1 <0> -0.0908 10 C9 -1.4790 -0.5830 0.1301 C.3 1 <0> -0.1238 11 C10 -0.0705 -0.0057 0.0464 C.3 1 <0> -0.0747 12 H2 0.5055 -0.3544 0.9035 H 1 <0> 0.0656 13 C11 0.6496 -0.4553 -1.2351 C.3 1 <0> -0.0749 14 H3 0.1010 -0.1023 -2.1083 H 1 <0> 0.0858 15 C12 2.0719 0.1056 -1.2363 C.3 1 <0> -0.1176 16 C13 2.0213 1.6343 -1.1871 C.3 1 <0> -0.1169 17 C14 1.3014 2.0765 0.0918 C.3 1 <0> -0.0752 18 H4 1.2701 3.1651 0.1365 H 1 <0> 0.0861 19 C15 -0.1251 1.5215 0.0753 C.3 1 <0> -0.0421 20 C16 -0.8792 1.9917 1.3208 C.3 1 <0> -0.1530 21 C17 -0.0767 1.6139 2.5459 C.2 1 <0> 0.3322 22 O1 -0.5876 1.0157 3.4621 O.2 1 <0> -0.4425 23 C18 1.3838 2.0057 2.5915 C.3 1 <0> 0.0751 24 H5 1.8181 1.5812 3.3859 H 1 <0> 0.0695 25 C19 2.0562 1.5223 1.3030 C.3 1 <0> -0.1138 26 O2 1.4969 3.4270 2.6883 O.3 1 <0> -0.5441 27 C20 -0.8524 2.0273 -1.1721 C.3 1 <0> -0.1491 28 C21 -1.5101 -1.7264 -2.4561 C.3 1 <0> -0.1509 29 O3 -0.5920 -4.7106 -0.4540 O.3 1 <0> -0.5528 30 H6 -2.5257 -6.2050 -3.4527 H 1 <0> 0.0584 31 H7 -0.7551 -6.0362 -3.3849 H 1 <0> 0.0569 32 H8 -1.6663 -6.4543 -1.9141 H 1 <0> 0.0547 33 H9 -2.7705 -4.2347 -1.9672 H 1 <0> 0.0688 34 H10 -1.8593 -3.8166 -3.4379 H 1 <0> 0.0758 35 H11 1.3348 -4.7552 -1.9536 H 1 <0> 0.0703 36 H12 0.4588 -4.3840 -3.4661 H 1 <0> 0.0692 37 H13 2.3777 -2.6923 -2.3706 H 1 <0> 0.0652 38 H14 1.0117 -2.0975 -3.3704 H 1 <0> 0.0684 39 H15 -0.8976 -2.5502 0.8279 H 1 <0> 0.0685 40 H16 -2.4842 -2.4989 0.0129 H 1 <0> 0.0602 41 H17 -1.9209 -0.3082 1.0879 H 1 <0> 0.0626 42 H18 -2.0844 -0.1648 -0.6741 H 1 <0> 0.0695 43 H19 2.6101 -0.2679 -0.3651 H 1 <0> 0.0630 44 H20 2.5861 -0.2110 -2.1438 H 1 <0> 0.0638 45 H21 3.0361 2.0322 -1.1895 H 1 <0> 0.0645 46 H22 1.4816 2.0087 -2.0570 H 1 <0> 0.0693 47 H23 -0.9980 2.9839 1.2837 H 1 <0> 0.0927 48 H24 -1.8559 1.5096 1.3606 H 1 <0> 0.0922 49 H25 2.0416 0.4329 1.2726 H 1 <0> 0.0880 50 H26 3.0883 1.8721 1.2788 H 1 <0> 0.0835 51 H27 1.0913 3.8006 3.4826 H 1 <0> 0.3827 52 H28 -1.8661 1.6270 -1.1891 H 1 <0> 0.0596 53 H29 -0.8922 3.1164 -1.1529 H 1 <0> 0.0575 54 H30 -0.3172 1.6989 -2.0631 H 1 <0> 0.0684 55 H31 -1.5098 -0.6541 -2.2606 H 1 <0> 0.0707 56 H32 -0.9914 -1.9249 -3.3940 H 1 <0> 0.0573 57 H33 -2.5379 -2.0825 -2.5270 H 1 <0> 0.0573 58 H34 -0.5052 -5.6616 -0.6061 H 1 <0> 0.3714 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 8 1 9 3 4 1 10 3 29 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 13 1 19 6 8 1 20 8 9 1 21 8 28 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 10 41 1 27 10 42 1 28 11 12 1 29 11 19 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 43 1 35 15 44 1 36 16 17 1 37 16 45 1 38 16 46 1 39 17 18 1 40 17 25 1 41 17 19 1 42 19 20 1 43 19 27 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 2 48 21 23 1 49 23 24 1 50 23 25 1 51 23 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 @MOLECULE ZINC04342826 28 29 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione @ATOM 1 C1 -5.6709 0.1612 -0.8527 C.2 1 <0> 0.0328 2 C2 -6.6926 0.5533 0.1223 C.2 1 <0> 0.5211 3 O1 -7.7290 1.0739 -0.2468 O.2 1 <0> -0.4837 4 N1 -6.4697 0.3303 1.4341 N.am 1 <0> -0.6609 5 H1 -7.1568 0.5964 2.1101 H 1 <0> 0.4409 6 C3 -5.3226 -0.2503 1.8333 C.2 1 <0> 0.6874 7 O2 -5.1336 -0.4509 3.0176 O.2 1 <0> -0.5354 8 N2 -4.3803 -0.6069 0.9426 N.am 1 <0> -0.4411 9 N3 -4.5701 -0.3942 -0.4280 N.2 1 <0> -0.1302 10 C4 -3.1412 -1.2319 1.4122 C.3 1 <0> 0.3291 11 H2 -3.2551 -1.5466 2.4495 H 1 <0> 0.1594 12 C5 -2.8009 -2.4485 0.5298 C.3 1 <0> 0.0474 13 H3 -2.6982 -3.3469 1.1385 H 1 <0> 0.0955 14 C6 -1.4464 -2.0777 -0.1217 C.3 1 <0> 0.0487 15 H4 -1.4240 -2.3770 -1.1696 H 1 <0> 0.0934 16 C7 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0865 17 H5 -2.0169 -0.0739 -0.7847 H 1 <0> 0.1045 18 O3 -2.0509 -0.3023 1.2972 O.3 1 <0> -0.3413 19 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0878 20 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5707 21 O5 -0.3575 -2.6615 0.5963 O.3 1 <0> -0.5458 22 O6 -3.8029 -2.6361 -0.4715 O.3 1 <0> -0.5326 23 H6 -5.8273 0.3302 -1.9079 H 1 <0> 0.2214 24 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0640 25 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0670 26 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3845 27 H10 -0.3230 -3.6263 0.5422 H 1 <0> 0.3860 28 H11 -3.6102 -3.3529 -1.0914 H 1 <0> 0.3842 @BOND 1 1 9 2 2 1 2 1 3 1 23 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 6 am 8 6 7 2 9 6 8 am 10 8 9 1 11 8 10 1 12 10 11 1 13 10 18 1 14 10 12 1 15 12 13 1 16 12 14 1 17 12 22 1 18 14 15 1 19 14 16 1 20 14 21 1 21 16 17 1 22 16 18 1 23 16 19 1 24 19 20 1 25 19 24 1 26 19 25 1 27 20 26 1 28 21 27 1 29 22 28 1 @MOLECULE ZINC37256284 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3437 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6004 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5007 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0977 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2978 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5501 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4515 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3062 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4825 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3054 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1260 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0668 13 H2 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0870 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> -0.1790 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0862 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1003 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3433 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1225 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7592 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2906 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1055 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1191 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0975 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3460 25 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1163 26 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1406 27 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.1050 28 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2214 29 O9 3.2557 -8.1921 8.2957 O.2 1 <0> -1.1975 30 O10 4.9252 -9.9500 7.4784 O.3 1 <0> -1.2117 31 O11 5.4948 -7.4625 7.2959 O.3 1 <0> -1.2129 32 O12 1.2631 -3.3212 -2.3772 O.3 1 <0> -0.5450 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8250 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1985 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2253 36 H6 -1.2187 -5.1017 -0.9498 H 1 <0> 0.0997 37 H7 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0972 38 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0566 39 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0624 40 H10 1.0450 -3.5323 -3.2953 H 1 <0> 0.3781 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4034 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4178 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC03875755 12 11 0 0 0 SMALL USER_CHARGES 2-hydroxyethanesulfonic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0916 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.6770 3 S1 2.7918 3.8455 -0.0039 S.o2 1 <0> 2.6451 4 O1 3.4597 3.5852 1.2230 O.2 1 <0> -1.0520 5 O2 3.4362 3.5984 -1.2461 O.2 1 <0> -1.0520 6 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5734 7 H1 1.8401 1.2428 0.8812 H 1 <0> 0.0538 8 H2 1.8231 1.2523 -0.8987 H 1 <0> 0.0538 9 H3 0.5912 3.4042 -0.8753 H 1 <0> 0.1108 10 H4 0.6082 3.3946 0.9045 H 1 <0> 0.1108 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3700 12 O4 2.5305 5.3448 0.0066 O.3 1 <0> -1.0814 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 2 10 3 12 1 11 6 11 1 @MOLECULE ZINC12493639 58 61 0 0 0 SMALL USER_CHARGES (3R,5S,8R,9S,10S,13S,14S,17R)-17-ethyl-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-one @ATOM 1 C1 8.6751 8.1207 -5.0265 C.3 1 <0> -0.1606 2 C2 7.5216 7.1309 -4.8514 C.3 1 <0> -0.1489 3 C3 7.3977 6.7481 -3.3752 C.3 1 <0> 0.1424 4 C4 7.0834 8.0013 -2.5203 C.3 1 <0> -0.1509 5 C5 5.7533 7.7009 -1.7765 C.3 1 <0> -0.1147 6 C6 5.7176 6.1693 -1.7420 C.3 1 <0> -0.0792 7 H1 6.4018 5.7907 -0.9826 H 1 <0> 0.0781 8 C7 6.2115 5.8118 -3.1699 C.3 1 <0> -0.0471 9 C8 6.5101 4.3256 -3.1878 C.3 1 <0> -0.0904 10 C9 5.1808 3.5886 -2.9530 C.3 1 <0> -0.1244 11 C10 4.5162 4.0175 -1.6483 C.3 1 <0> -0.0666 12 H2 5.1599 3.6968 -0.8291 H 1 <0> 0.0686 13 C11 4.3462 5.5420 -1.5761 C.3 1 <0> -0.0759 14 H3 3.6834 5.8806 -2.3724 H 1 <0> 0.0841 15 C12 3.7561 5.9112 -0.2135 C.3 1 <0> -0.1140 16 C13 2.3871 5.2471 -0.0623 C.3 1 <0> -0.1137 17 C14 2.5355 3.7258 -0.1488 C.3 1 <0> -0.0773 18 H4 3.1802 3.3772 0.6579 H 1 <0> 0.0788 19 C15 3.1514 3.3426 -1.4955 C.3 1 <0> -0.0397 20 C16 3.3487 1.8225 -1.5545 C.3 1 <0> -0.1567 21 C17 2.0310 1.1470 -1.2520 C.2 1 <0> 0.3296 22 O1 1.5849 0.2994 -1.9875 O.2 1 <0> -0.4438 23 C18 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0704 24 H5 1.7970 1.2635 0.8047 H 1 <0> 0.0796 25 C19 1.1509 3.0873 -0.0069 C.3 1 <0> -0.1078 26 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5508 27 C20 2.2222 3.7834 -2.6283 C.3 1 <0> -0.1549 28 C21 5.1176 6.1314 -4.1907 C.3 1 <0> -0.1510 29 O3 8.6035 6.1294 -2.9220 O.3 1 <0> -0.5531 30 H6 8.7634 8.3934 -6.0781 H 1 <0> 0.0579 31 H7 8.4797 9.0148 -4.4344 H 1 <0> 0.0572 32 H8 9.6040 7.6591 -4.6916 H 1 <0> 0.0542 33 H9 7.7170 6.2368 -5.4434 H 1 <0> 0.0688 34 H10 6.5927 7.5926 -5.1862 H 1 <0> 0.0765 35 H11 6.9636 8.8728 -3.1639 H 1 <0> 0.0698 36 H12 7.8835 8.1748 -1.8008 H 1 <0> 0.0705 37 H13 4.9028 8.0939 -2.3334 H 1 <0> 0.0679 38 H14 5.7728 8.1090 -0.7660 H 1 <0> 0.0655 39 H15 6.9252 4.0424 -4.1550 H 1 <0> 0.0605 40 H16 7.2166 4.0798 -2.3950 H 1 <0> 0.0697 41 H17 4.5014 3.8073 -3.7768 H 1 <0> 0.0680 42 H18 5.3687 2.5154 -2.9212 H 1 <0> 0.0618 43 H19 3.6453 6.9935 -0.1458 H 1 <0> 0.0654 44 H20 4.4197 5.5619 0.5775 H 1 <0> 0.0627 45 H21 1.7270 5.5925 -0.8580 H 1 <0> 0.0678 46 H22 1.9592 5.5150 0.9037 H 1 <0> 0.0660 47 H23 4.0336 1.5488 -0.8792 H 1 <0> 0.0911 48 H24 3.6856 1.5364 -2.5508 H 1 <0> 0.0946 49 H25 0.5233 3.3931 -0.8440 H 1 <0> 0.0815 50 H26 0.6938 3.4141 0.9271 H 1 <0> 0.0834 51 H27 0.0021 -0.0041 0.0020 H 1 <0> 0.3859 52 H28 1.2572 3.2883 -2.5201 H 1 <0> 0.0563 53 H29 2.0832 4.8637 -2.5847 H 1 <0> 0.0683 54 H30 2.6642 3.5124 -3.5871 H 1 <0> 0.0618 55 H31 4.8791 7.1941 -4.1470 H 1 <0> 0.0573 56 H32 5.4691 5.8788 -5.1911 H 1 <0> 0.0574 57 H33 4.2252 5.5490 -3.9613 H 1 <0> 0.0706 58 H34 9.3854 6.6940 -2.9915 H 1 <0> 0.3718 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 8 1 9 3 4 1 10 3 29 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 13 1 19 6 8 1 20 8 9 1 21 8 28 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 10 41 1 27 10 42 1 28 11 12 1 29 11 19 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 43 1 35 15 44 1 36 16 17 1 37 16 45 1 38 16 46 1 39 17 18 1 40 17 25 1 41 17 19 1 42 19 20 1 43 19 27 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 2 48 21 23 1 49 23 24 1 50 23 25 1 51 23 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 @MOLECULE ZINC04096771 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.9606 -1.5316 3.4846 C.3 1 <0> -0.1990 2 C2 -1.1883 -0.5604 2.3550 C.2 1 <0> 0.3581 3 O1 -1.5890 -0.9588 1.2878 O.2 1 <0> -0.4453 4 C3 -0.9172 0.9011 2.5563 C.3 1 <0> -0.1339 5 H1 -0.1195 1.0136 3.1488 H 1 <0> 0.0889 6 C4 -2.1697 1.5939 3.1557 C.3 1 <0> -0.1077 7 C5 -2.8548 2.3533 1.9890 C.3 1 <0> -0.1198 8 C6 -2.1496 1.8101 0.7362 C.3 1 <0> -0.0786 9 H2 -2.5779 0.8107 0.5152 H 1 <0> 0.0843 10 C7 -0.6977 1.6447 1.2250 C.3 1 <0> -0.0339 11 C8 0.1618 0.9537 0.2037 C.3 1 <0> -0.1062 12 C9 -0.2393 1.3484 -1.2262 C.3 1 <0> -0.1042 13 C10 -0.9360 2.6983 -1.2630 C.3 1 <0> -0.0669 14 H3 -0.2897 3.4574 -0.8200 H 1 <0> 0.0792 15 C11 -2.2615 2.6462 -0.5039 C.3 1 <0> -0.0694 16 H4 -2.9916 2.1407 -1.1701 H 1 <0> 0.0617 17 C12 -2.7895 4.0548 -0.2607 C.3 1 <0> -0.1107 18 C13 -2.6544 4.8747 -1.5543 C.3 1 <0> -0.1125 19 C14 -2.5414 3.9159 -2.7294 C.3 1 <0> -0.0757 20 H5 -3.3520 3.1753 -2.6433 H 1 <0> 0.0726 21 C15 -1.2081 3.1666 -2.6919 C.3 1 <0> -0.0560 22 C16 -1.2777 2.0104 -3.6857 C.3 1 <0> -0.1057 23 C17 -1.3856 2.5891 -5.1061 C.3 1 <0> -0.1640 24 C18 -2.5502 3.5522 -5.1600 C.2 1 <0> 0.3592 25 O2 -3.3571 3.4806 -6.0574 O.2 1 <0> -0.4593 26 C19 -2.7004 4.6084 -4.0813 C.3 1 <0> -0.1565 27 C20 -0.0638 4.1062 -3.0820 C.3 1 <0> -0.1494 28 C21 -0.0728 2.9993 1.6031 C.3 1 <0> -0.1507 29 H6 -1.7995 -1.6210 4.0215 H 1 <0> 0.0851 30 H7 -0.6844 -2.5042 3.0775 H 1 <0> 0.0850 31 H8 -0.1577 -1.1639 4.1236 H 1 <0> 0.0836 32 H9 -1.8713 2.2923 3.9364 H 1 <0> 0.0754 33 H10 -2.8473 0.8440 3.5633 H 1 <0> 0.0644 34 H11 -2.7202 3.4274 2.0892 H 1 <0> 0.0743 35 H12 -3.9208 2.1119 1.9548 H 1 <0> 0.0627 36 H13 0.1132 -0.1350 0.2875 H 1 <0> 0.0684 37 H14 1.2153 1.2388 0.3635 H 1 <0> 0.0537 38 H15 0.6608 1.3827 -1.8490 H 1 <0> 0.0605 39 H16 -0.9053 0.5808 -1.6336 H 1 <0> 0.0629 40 H17 -2.2191 4.5396 0.5278 H 1 <0> 0.0662 41 H18 -3.8408 4.0076 0.0223 H 1 <0> 0.0625 42 H19 -1.7796 5.5162 -1.4905 H 1 <0> 0.0672 43 H20 -3.5473 5.4946 -1.6747 H 1 <0> 0.0634 44 H21 -0.3744 1.4027 -3.6113 H 1 <0> 0.0808 45 H22 -2.1508 1.3926 -3.4734 H 1 <0> 0.0691 46 H23 -0.5337 3.0571 -5.3409 H 1 <0> 0.0945 47 H24 -1.5817 1.7663 -5.8048 H 1 <0> 0.0873 48 H25 -2.0071 5.3231 -4.1733 H 1 <0> 0.0942 49 H26 -3.7095 5.0360 -4.1448 H 1 <0> 0.0876 50 H27 0.8827 3.5685 -3.0270 H 1 <0> 0.0587 51 H28 -0.2192 4.4651 -4.0994 H 1 <0> 0.0561 52 H29 -0.0404 4.9540 -2.3972 H 1 <0> 0.0594 53 H30 -0.1098 3.6689 0.7439 H 1 <0> 0.0674 54 H31 -0.6304 3.4384 2.4304 H 1 <0> 0.0580 55 H32 0.9645 2.8498 1.9029 H 1 <0> 0.0529 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 27 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 2 50 24 26 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC04096772 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -5.0426 2.3935 1.3001 C.3 1 <0> -0.2000 2 C2 -3.9217 1.5868 0.6968 C.2 1 <0> 0.3602 3 O1 -4.0793 0.4117 0.4671 O.2 1 <0> -0.4538 4 C3 -2.6086 2.2442 0.3812 C.3 1 <0> -0.1346 5 H1 -2.3777 2.8927 1.1065 H 1 <0> 0.0903 6 C4 -1.4947 1.1827 0.1959 C.3 1 <0> -0.1225 7 C5 -0.7191 1.5823 -1.0913 C.3 1 <0> -0.1162 8 C6 -1.1812 3.0300 -1.3318 C.3 1 <0> -0.0716 9 H2 -0.6925 3.6663 -0.5645 H 1 <0> 0.0701 10 C7 -2.6844 2.9311 -1.0034 C.3 1 <0> -0.0362 11 C8 -3.3364 4.2882 -0.9886 C.3 1 <0> -0.1095 12 C9 -2.7495 5.1951 -2.0782 C.3 1 <0> -0.1084 13 C10 -2.1280 4.3773 -3.2044 C.3 1 <0> -0.0708 14 H3 -2.8552 3.6814 -3.6092 H 1 <0> 0.0828 15 C11 -0.9038 3.6175 -2.6832 C.3 1 <0> -0.0695 16 H4 -0.0859 4.3511 -2.5687 H 1 <0> 0.0669 17 C12 -0.4523 2.5855 -3.7121 C.3 1 <0> -0.1124 18 C13 -0.4396 3.2348 -5.1050 C.3 1 <0> -0.1137 19 C14 -0.3807 4.7464 -4.9327 C.3 1 <0> -0.0729 20 H5 0.4180 4.9733 -4.2084 H 1 <0> 0.0733 21 C15 -1.6996 5.2760 -4.3673 C.3 1 <0> -0.0539 22 C16 -1.5098 6.7256 -3.9353 C.3 1 <0> -0.1022 23 C17 -1.1475 7.5860 -5.1515 C.3 1 <0> -0.1615 24 C18 -0.0176 6.9595 -5.9295 C.2 1 <0> 0.3599 25 O2 0.9051 7.6411 -6.3164 O.2 1 <0> -0.4609 26 C19 -0.0388 5.4742 -6.2283 C.3 1 <0> -0.1554 27 C20 -2.7986 5.2044 -5.4291 C.3 1 <0> -0.1483 28 C21 -3.4314 1.9693 -1.9289 C.3 1 <0> -0.1546 29 H6 -5.2883 3.1385 0.6800 H 1 <0> 0.0834 30 H7 -5.9089 1.7510 1.4573 H 1 <0> 0.0809 31 H8 -4.7191 2.8075 2.2551 H 1 <0> 0.0912 32 H9 -1.9357 0.1943 0.0743 H 1 <0> 0.0820 33 H10 -0.8230 1.1930 1.0527 H 1 <0> 0.0656 34 H11 -0.9724 0.9325 -1.9214 H 1 <0> 0.0743 35 H12 0.3571 1.5574 -0.9039 H 1 <0> 0.0640 36 H13 -3.1908 4.7595 -0.0070 H 1 <0> 0.0651 37 H14 -4.4170 4.1815 -1.1499 H 1 <0> 0.0624 38 H15 -1.9901 5.8460 -1.6367 H 1 <0> 0.0643 39 H16 -3.5483 5.8230 -2.4855 H 1 <0> 0.0646 40 H17 0.5509 2.2397 -3.4685 H 1 <0> 0.0639 41 H18 -1.1402 1.7429 -3.7199 H 1 <0> 0.0670 42 H19 -1.3308 2.9415 -5.6532 H 1 <0> 0.0681 43 H20 0.4461 2.8955 -5.6479 H 1 <0> 0.0638 44 H21 -2.4370 7.1013 -3.4924 H 1 <0> 0.0803 45 H22 -0.7126 6.7870 -3.1909 H 1 <0> 0.0685 46 H23 -0.8451 8.4880 -4.8435 H 1 <0> 0.0762 47 H24 -2.0140 7.7262 -5.7958 H 1 <0> 0.1014 48 H25 0.8640 5.1838 -6.5455 H 1 <0> 0.0768 49 H26 -0.7493 5.2491 -7.0160 H 1 <0> 0.1006 50 H27 -3.7390 5.5538 -5.0028 H 1 <0> 0.0584 51 H28 -2.5272 5.8346 -6.2760 H 1 <0> 0.0566 52 H29 -2.9127 4.1737 -5.7650 H 1 <0> 0.0594 53 H30 -3.0967 0.9494 -1.7397 H 1 <0> 0.0668 54 H31 -4.5024 2.0412 -1.7397 H 1 <0> 0.0515 55 H32 -3.2273 2.2319 -2.9670 H 1 <0> 0.0681 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 27 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 2 50 24 26 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC04096773 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.4994 0.9166 0.1382 C.3 1 <0> -0.2111 2 C2 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3565 3 O1 -0.0422 0.8994 1.9891 O.2 1 <0> -0.4321 4 C3 -0.7802 3.0662 1.4326 C.3 1 <0> -0.1263 5 H1 -0.8826 3.5082 0.5415 H 1 <0> 0.0903 6 C4 0.4787 3.5768 2.1715 C.3 1 <0> -0.1126 7 C5 0.1067 3.6652 3.6635 C.3 1 <0> -0.1217 8 C6 -1.3569 3.1595 3.7776 C.3 1 <0> -0.0710 9 H2 -1.9070 3.6910 4.5541 H 1 <0> 0.0761 10 C7 -1.9309 3.4482 2.3819 C.3 1 <0> -0.0404 11 C8 -3.2019 2.6852 2.0932 C.3 1 <0> -0.1140 12 C9 -3.0036 1.1892 2.3219 C.3 1 <0> -0.1733 13 C10 -2.6029 0.9622 3.7877 C.3 1 <0> -0.0574 14 H3 -3.3670 1.3770 4.4451 H 1 <0> 0.0675 15 C11 -1.2745 1.6531 4.0533 C.3 1 <0> -0.1393 16 H4 -0.5259 1.2158 3.3927 H 1 <0> 0.1447 17 C12 -0.8208 1.4684 5.5026 C.3 1 <0> -0.1080 18 C13 -1.1378 0.0611 6.0045 C.3 1 <0> -0.1128 19 C14 -1.2265 -0.8719 4.8015 C.3 1 <0> -0.0721 20 H5 -0.3565 -0.7215 4.1624 H 1 <0> 0.0827 21 C15 -2.4967 -0.5423 4.0155 C.3 1 <0> -0.0523 22 C16 -2.4795 -1.3123 2.6954 C.3 1 <0> -0.1116 23 C17 -2.5738 -2.8129 3.0159 C.3 1 <0> -0.1652 24 C18 -1.4722 -3.1779 3.9847 C.2 1 <0> 0.3612 25 O2 -0.7538 -4.1240 3.7678 O.2 1 <0> -0.4590 26 C19 -1.2833 -2.3386 5.2325 C.3 1 <0> -0.1599 27 C20 -3.7115 -0.9887 4.8315 C.3 1 <0> -0.1532 28 C21 -2.2143 4.9462 2.2532 C.3 1 <0> -0.1434 29 H6 -1.4214 -0.0772 0.2174 H 1 <0> 0.0770 30 H7 -1.1011 1.2367 -0.8246 H 1 <0> 0.0888 31 H8 -2.5477 1.2058 0.2121 H 1 <0> 0.1018 32 H9 1.3027 2.8768 2.0328 H 1 <0> 0.0710 33 H10 0.7577 4.5617 1.7971 H 1 <0> 0.0694 34 H11 0.1738 4.6980 4.0056 H 1 <0> 0.0610 35 H12 0.7690 3.0311 4.2528 H 1 <0> 0.0700 36 H13 -3.9934 3.0462 2.7499 H 1 <0> 0.0704 37 H14 -3.4931 2.8536 1.0564 H 1 <0> 0.0658 38 H15 -2.2148 0.8206 1.6661 H 1 <0> 0.1052 39 H16 -3.9334 0.6609 2.1112 H 1 <0> 0.0723 40 H17 0.2544 1.6362 5.5647 H 1 <0> 0.0591 41 H18 -1.3328 2.1955 6.1328 H 1 <0> 0.0547 42 H19 -0.3456 -0.2768 6.6725 H 1 <0> 0.0622 43 H20 -2.0885 0.0678 6.5377 H 1 <0> 0.0660 44 H21 -3.3302 -1.0126 2.0834 H 1 <0> 0.0806 45 H22 -1.5516 -1.1070 2.1616 H 1 <0> 0.0754 46 H23 -3.4640 -3.0108 3.4261 H 1 <0> 0.0918 47 H24 -2.4608 -3.3899 2.0981 H 1 <0> 0.0858 48 H25 -0.4309 -2.5835 5.6946 H 1 <0> 0.0789 49 H26 -2.1220 -2.4921 5.9115 H 1 <0> 0.1000 50 H27 -3.7211 -0.4628 5.7861 H 1 <0> 0.0598 51 H28 -4.6236 -0.7587 4.2807 H 1 <0> 0.0563 52 H29 -3.6553 -2.0627 5.0089 H 1 <0> 0.0582 53 H30 -2.5218 5.1714 1.2320 H 1 <0> 0.0568 54 H31 -3.0111 5.2257 2.9425 H 1 <0> 0.0592 55 H32 -1.3121 5.5086 2.4934 H 1 <0> 0.0604 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 27 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 2 50 24 26 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC04096774 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 3.9745 -2.6889 3.3221 C.3 1 <0> -0.1988 2 C2 2.6472 -2.7614 4.0321 C.2 1 <0> 0.3613 3 O1 2.4893 -3.5433 4.9387 O.2 1 <0> -0.4543 4 C3 1.5168 -1.8582 3.6106 C.3 1 <0> -0.1256 5 H1 1.5515 -1.7205 2.6207 H 1 <0> 0.0900 6 C4 0.1634 -2.4709 4.0252 C.3 1 <0> -0.1192 7 C5 -0.4994 -1.4585 4.9852 C.3 1 <0> -0.1219 8 C6 0.1534 -0.0974 4.5992 C.3 1 <0> -0.0737 9 H2 0.0722 0.6490 5.3894 H 1 <0> 0.0849 10 C7 1.6110 -0.5145 4.3453 C.3 1 <0> -0.0379 11 C8 2.3876 0.5229 3.5661 C.3 1 <0> -0.1104 12 C9 1.6734 0.8629 2.2605 C.3 1 <0> -0.1192 13 C10 0.2808 1.4227 2.5860 C.3 1 <0> -0.0631 14 H3 0.3815 2.2993 3.2259 H 1 <0> 0.0761 15 C11 -0.5329 0.3587 3.3065 C.3 1 <0> -0.0730 16 H4 -0.6356 -0.5078 2.6533 H 1 <0> 0.0718 17 C12 -1.9284 0.8683 3.6724 C.3 1 <0> -0.1146 18 C13 -2.5055 1.7375 2.5564 C.3 1 <0> -0.1139 19 C14 -1.8348 1.3442 1.2447 C.3 1 <0> -0.0722 20 H5 -1.8493 0.2590 1.1428 H 1 <0> 0.0756 21 C15 -0.3809 1.8223 1.2718 C.3 1 <0> -0.0564 22 C16 0.3565 1.2353 0.0682 C.3 1 <0> -0.1067 23 C17 -0.2517 1.8400 -1.2074 C.3 1 <0> -0.1661 24 C18 -1.7456 1.6088 -1.1976 C.2 1 <0> 0.3597 25 O2 -2.2996 1.1387 -2.1622 O.2 1 <0> -0.4576 26 C19 -2.5370 1.9758 0.0417 C.3 1 <0> -0.1594 27 C20 -0.3608 3.3486 1.1683 C.3 1 <0> -0.1527 28 C21 2.2892 -0.7336 5.6992 C.3 1 <0> -0.1560 29 H6 3.9309 -1.9942 2.6041 H 1 <0> 0.0728 30 H7 4.7545 -2.4250 4.0362 H 1 <0> 0.0910 31 H8 4.2019 -3.6575 2.8771 H 1 <0> 0.0915 32 H9 -0.4646 -2.6194 3.1467 H 1 <0> 0.0665 33 H10 0.3235 -3.4205 4.5357 H 1 <0> 0.0779 34 H11 -1.5767 -1.4260 4.8229 H 1 <0> 0.0699 35 H12 -0.2770 -1.7119 6.0217 H 1 <0> 0.0668 36 H13 3.3808 0.1341 3.3415 H 1 <0> 0.0635 37 H14 2.4842 1.4263 4.1684 H 1 <0> 0.0683 38 H15 1.5724 -0.0375 1.6545 H 1 <0> 0.0680 39 H16 2.2485 1.6102 1.7138 H 1 <0> 0.0690 40 H17 -1.8658 1.4565 4.5879 H 1 <0> 0.0626 41 H18 -2.5877 0.0166 3.8397 H 1 <0> 0.0625 42 H19 -2.3073 2.7880 2.7694 H 1 <0> 0.0687 43 H20 -3.5806 1.5740 2.4824 H 1 <0> 0.0647 44 H21 0.2364 0.1520 0.0554 H 1 <0> 0.0692 45 H22 1.4154 1.4875 0.1264 H 1 <0> 0.0853 46 H23 -0.0622 2.8215 -1.2341 H 1 <0> 0.0923 47 H24 0.1872 1.3616 -2.0830 H 1 <0> 0.0869 48 H25 -2.5678 2.9686 0.1572 H 1 <0> 0.0934 49 H26 -3.5525 1.5882 -0.0400 H 1 <0> 0.0873 50 H27 -0.8549 3.6569 0.2469 H 1 <0> 0.0580 51 H28 -0.8845 3.7777 2.0225 H 1 <0> 0.0607 52 H29 0.6714 3.6988 1.1617 H 1 <0> 0.0583 53 H30 2.2145 0.1764 6.2945 H 1 <0> 0.0602 54 H31 1.7969 -1.5524 6.2239 H 1 <0> 0.0664 55 H32 3.3393 -0.9809 5.5437 H 1 <0> 0.0518 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 27 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 2 50 24 26 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC12493643 58 61 0 0 0 SMALL USER_CHARGES (3S,5R,8R,9S,10S,13S,14S,17R)-17-ethyl-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-one @ATOM 1 C1 0.9743 2.2934 -7.0362 C.3 1 <0> -0.1609 2 C2 0.0159 2.5855 -5.8798 C.3 1 <0> -0.1481 3 C3 0.0928 1.4521 -4.8550 C.3 1 <0> 0.1419 4 C4 1.5062 1.3940 -4.2238 C.3 1 <0> -0.1499 5 C5 1.3082 1.5498 -2.6912 C.3 1 <0> -0.1133 6 C6 -0.1290 1.0611 -2.4727 C.3 1 <0> -0.0795 7 H1 -0.1956 -0.0261 -2.5141 H 1 <0> 0.0797 8 C7 -0.8565 1.7249 -3.6931 C.3 1 <0> -0.0484 9 C8 -2.2369 1.1053 -3.7850 C.3 1 <0> -0.0912 10 C9 -3.0039 1.5060 -2.5134 C.3 1 <0> -0.1239 11 C10 -2.2663 1.0578 -1.2566 C.3 1 <0> -0.0746 12 H2 -2.2445 -0.0316 -1.2296 H 1 <0> 0.0699 13 C11 -0.8229 1.5855 -1.2299 C.3 1 <0> -0.0754 14 H3 -0.8298 2.6755 -1.2292 H 1 <0> 0.0856 15 C12 -0.1230 1.0736 0.0293 C.3 1 <0> -0.1198 16 C13 -0.8722 1.5666 1.2693 C.3 1 <0> -0.1141 17 C14 -2.3098 1.0379 1.2368 C.3 1 <0> -0.0788 18 H4 -2.8455 1.3785 2.1229 H 1 <0> 0.0799 19 C15 -3.0048 1.5686 -0.0197 C.3 1 <0> -0.0440 20 C16 -4.4567 1.0865 -0.0446 C.3 1 <0> -0.1595 21 C17 -4.4796 -0.4136 0.0873 C.2 1 <0> 0.3307 22 O1 -5.0970 -1.0983 -0.6926 O.2 1 <0> -0.4420 23 C18 -3.7059 -1.0385 1.2272 C.3 1 <0> 0.0692 24 H5 -4.1450 -0.8060 2.0950 H 1 <0> 0.0785 25 C19 -2.2752 -0.4923 1.1996 C.3 1 <0> -0.1091 26 O2 -3.6806 -2.4590 1.0740 O.3 1 <0> -0.5504 27 C20 -2.9776 3.0983 -0.0075 C.3 1 <0> -0.1497 28 C21 -0.9810 3.2336 -3.4707 C.3 1 <0> -0.1502 29 O3 -0.2272 0.2041 -5.4732 O.3 1 <0> -0.5525 30 H6 0.6937 1.3538 -7.5120 H 1 <0> 0.0548 31 H7 0.9195 3.1009 -7.7663 H 1 <0> 0.0583 32 H8 1.9923 2.2175 -6.6541 H 1 <0> 0.0570 33 H9 -1.0021 2.6615 -6.2620 H 1 <0> 0.0687 34 H10 0.2965 3.5252 -5.4040 H 1 <0> 0.0757 35 H11 1.9756 0.4354 -4.4448 H 1 <0> 0.0704 36 H12 2.1210 2.2084 -4.6071 H 1 <0> 0.0692 37 H13 2.0061 0.9147 -2.1456 H 1 <0> 0.0640 38 H14 1.4219 2.5916 -2.3916 H 1 <0> 0.0691 39 H15 -2.1532 0.0199 -3.8411 H 1 <0> 0.0689 40 H16 -2.7563 1.4829 -4.6658 H 1 <0> 0.0598 41 H17 -3.9910 1.0440 -2.5316 H 1 <0> 0.0624 42 H18 -3.1176 2.5898 -2.4930 H 1 <0> 0.0693 43 H19 -0.1127 -0.0163 0.0211 H 1 <0> 0.0648 44 H20 0.9011 1.4460 0.0521 H 1 <0> 0.0647 45 H21 -0.3713 1.2019 2.1660 H 1 <0> 0.0659 46 H22 -0.8853 2.6565 1.2770 H 1 <0> 0.0714 47 H23 -4.9589 1.5020 0.7137 H 1 <0> 0.0914 48 H24 -4.9200 1.3706 -0.9895 H 1 <0> 0.0960 49 H25 -1.7783 -0.8221 0.2872 H 1 <0> 0.0857 50 H26 -1.7277 -0.8642 2.0656 H 1 <0> 0.0822 51 H27 -4.5553 -2.8712 1.0825 H 1 <0> 0.3853 52 H28 -3.4656 3.4776 -0.9054 H 1 <0> 0.0614 53 H29 -3.5039 3.4640 0.8741 H 1 <0> 0.0575 54 H30 -1.9438 3.4431 0.0174 H 1 <0> 0.0696 55 H31 -1.5735 3.4211 -2.5753 H 1 <0> 0.0704 56 H32 0.0119 3.6657 -3.3465 H 1 <0> 0.0573 57 H33 -1.4701 3.6886 -4.3320 H 1 <0> 0.0575 58 H34 0.3440 -0.0229 -6.2198 H 1 <0> 0.3713 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 8 1 9 3 4 1 10 3 29 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 13 1 19 6 8 1 20 8 9 1 21 8 28 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 10 41 1 27 10 42 1 28 11 12 1 29 11 19 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 43 1 35 15 44 1 36 16 17 1 37 16 45 1 38 16 46 1 39 17 18 1 40 17 25 1 41 17 19 1 42 19 20 1 43 19 27 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 2 48 21 23 1 49 23 24 1 50 23 25 1 51 23 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 @MOLECULE ZINC04546595 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-sulfino-butanoic acid @ATOM 1 C1 0.9909 3.6212 -1.4086 C.3 1 <0> -0.0914 2 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.5522 3 S1 0.6368 5.7743 -3.0580 S.o 1 <0> 1.4575 4 O1 -0.6817 5.4385 -3.4677 O.2 1 <0> -0.9962 5 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.0154 6 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1277 7 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4610 8 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6281 9 H2 1.8055 3.3043 -2.0598 H 1 <0> 0.0822 10 H3 0.0485 3.2247 -1.7864 H 1 <0> 0.1031 11 H4 0.1116 5.4665 -0.7286 H 1 <0> 0.0610 12 H5 1.8686 5.5461 -1.0019 H 1 <0> 0.0653 13 H6 2.7179 3.2500 1.4264 H 1 <0> 0.4233 14 H7 3.2870 3.1816 -0.1348 H 1 <0> 0.4311 15 O3 0.5952 7.2860 -2.8861 O.3 1 <0> -1.0202 16 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7104 17 N1 2.5562 3.5557 0.4682 N.4 1 <0> -0.6221 18 H8 2.5863 4.5814 0.4342 H 1 <0> 0.4237 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 15 1 10 5 6 1 11 5 7 1 12 5 17 1 13 7 8 2 14 7 16 1 15 13 17 1 16 14 17 1 17 17 18 1 @MOLECULE ZINC12493646 58 61 0 0 0 SMALL USER_CHARGES (3S,5S,8R,9S,10S,13S,14S,17R)-17-ethyl-3,17-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-one @ATOM 1 C1 -2.2084 -0.1008 1.1625 C.3 1 <0> -0.1606 2 C2 -0.7473 -0.5512 1.2185 C.3 1 <0> -0.1486 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1422 4 C4 -0.0189 1.5449 0.0105 C.3 1 <0> -0.1509 5 C5 1.4650 2.0032 -0.0012 C.3 1 <0> -0.1142 6 C6 2.1904 0.8040 -0.6218 C.3 1 <0> -0.0792 7 H1 2.0344 0.7664 -1.7000 H 1 <0> 0.0785 8 C7 1.4765 -0.3871 0.0733 C.3 1 <0> -0.0476 9 C8 1.8861 -1.6502 -0.6577 C.3 1 <0> -0.0911 10 C9 3.3996 -1.8283 -0.4522 C.3 1 <0> -0.1241 11 C10 4.1755 -0.6115 -0.9449 C.3 1 <0> -0.0662 12 H2 4.0470 -0.5256 -2.0239 H 1 <0> 0.0697 13 C11 3.6676 0.6850 -0.2971 C.3 1 <0> -0.0751 14 H3 3.8174 0.6449 0.7818 H 1 <0> 0.0821 15 C12 4.4360 1.8672 -0.8724 C.3 1 <0> -0.1139 16 C13 5.9236 1.7037 -0.5576 C.3 1 <0> -0.1155 17 C14 6.4482 0.4090 -1.1835 C.3 1 <0> -0.0747 18 H4 6.3318 0.4557 -2.2663 H 1 <0> 0.0858 19 C15 5.6647 -0.7856 -0.6376 C.3 1 <0> -0.0398 20 C16 6.1540 -2.0769 -1.3056 C.3 1 <0> -0.1506 21 C17 7.6538 -2.1734 -1.1367 C.2 1 <0> 0.3312 22 O1 8.1604 -3.1772 -0.6961 O.2 1 <0> -0.4451 23 C18 8.5009 -0.9823 -1.5276 C.3 1 <0> 0.0766 24 H5 9.4457 -1.1360 -1.2384 H 1 <0> 0.0699 25 C19 7.9321 0.2599 -0.8356 C.3 1 <0> -0.1133 26 O2 8.4598 -0.8054 -2.9450 O.3 1 <0> -0.5437 27 C20 5.8676 -0.8830 0.8758 C.3 1 <0> -0.1562 28 C21 1.9188 -0.4700 1.5356 C.3 1 <0> -0.1527 29 O3 -0.5808 -0.5006 -1.2045 O.3 1 <0> -0.5528 30 H6 -2.2534 0.9882 1.1676 H 1 <0> 0.0572 31 H7 -2.6705 -0.4792 0.2507 H 1 <0> 0.0542 32 H8 -2.7423 -0.4906 2.0291 H 1 <0> 0.0578 33 H9 -0.7024 -1.6403 1.2134 H 1 <0> 0.0688 34 H10 -0.2852 -0.1728 2.1303 H 1 <0> 0.0765 35 H11 -0.5324 1.9169 -0.8760 H 1 <0> 0.0704 36 H12 -0.5153 1.9073 0.9107 H 1 <0> 0.0696 37 H13 1.5893 2.8917 -0.6203 H 1 <0> 0.0655 38 H14 1.8201 2.1860 1.0130 H 1 <0> 0.0682 39 H15 1.3526 -2.5067 -0.2454 H 1 <0> 0.0598 40 H16 1.6641 -1.5520 -1.7204 H 1 <0> 0.0697 41 H17 3.6006 -1.9734 0.6092 H 1 <0> 0.0692 42 H18 3.7327 -2.7088 -1.0016 H 1 <0> 0.0614 43 H19 4.0694 2.7928 -0.4285 H 1 <0> 0.0639 44 H20 4.2938 1.9000 -1.9526 H 1 <0> 0.0621 45 H21 6.0631 1.6662 0.5228 H 1 <0> 0.0645 46 H22 6.4741 2.5518 -0.9646 H 1 <0> 0.0641 47 H23 5.7092 -2.8632 -0.8768 H 1 <0> 0.0831 48 H24 5.9116 -2.0530 -2.3681 H 1 <0> 0.1016 49 H25 8.4743 1.1433 -1.1728 H 1 <0> 0.0842 50 H26 8.0431 0.1567 0.2438 H 1 <0> 0.0842 51 H27 8.8062 -1.5569 -3.4454 H 1 <0> 0.3832 52 H28 5.3152 -1.7396 1.2621 H 1 <0> 0.0613 53 H29 6.9285 -1.0070 1.0929 H 1 <0> 0.0529 54 H30 5.5036 0.0281 1.3506 H 1 <0> 0.0691 55 H31 1.3425 -1.2415 2.0463 H 1 <0> 0.0580 56 H32 2.9791 -0.7186 1.5810 H 1 <0> 0.0702 57 H33 1.7499 0.4911 2.0213 H 1 <0> 0.0574 58 H34 -1.5078 -0.2528 -1.3245 H 1 <0> 0.3716 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 8 1 9 3 4 1 10 3 29 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 13 1 19 6 8 1 20 8 9 1 21 8 28 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 10 41 1 27 10 42 1 28 11 12 1 29 11 19 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 43 1 35 15 44 1 36 16 17 1 37 16 45 1 38 16 46 1 39 17 18 1 40 17 25 1 41 17 19 1 42 19 20 1 43 19 27 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 2 48 21 23 1 49 23 24 1 50 23 25 1 51 23 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 @MOLECULE ZINC04546605 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-sulfino-butanoic acid @ATOM 1 C1 -1.8771 -1.9917 0.0093 C.3 1 <0> -0.0892 2 C2 -1.7518 -0.4668 0.0163 C.3 1 <0> -0.5486 3 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.4595 4 O1 0.5685 -0.3333 -1.2589 O.2 1 <0> -1.0048 5 C3 -3.3564 -2.3820 0.0213 C.3 1 <0> -0.0158 6 H1 -3.8500 -1.9093 0.8704 H 1 <0> 0.1322 7 C4 -3.4799 -3.8794 0.1383 C.2 1 <0> 0.4582 8 O2 -3.6974 -4.5463 -0.8455 O.co2 1 <0> -0.6279 9 H2 -1.4032 -2.3910 -0.8874 H 1 <0> 0.0742 10 H3 -1.3862 -2.4006 0.8924 H 1 <0> 0.1113 11 H4 -2.2257 -0.0675 0.9130 H 1 <0> 0.0857 12 H5 -2.2427 -0.0579 -0.8669 H 1 <0> 0.0407 13 H6 -3.9786 -0.9278 -1.2965 H 1 <0> 0.4207 14 H7 -3.5510 -2.3588 -2.0281 H 1 <0> 0.4314 15 O3 -0.0186 1.5178 0.0104 O.3 1 <0> -1.0189 16 O4 -3.3483 -4.4722 1.3354 O.co2 1 <0> -0.7116 17 N1 -4.0146 -1.9431 -1.2219 N.4 1 <0> -0.6231 18 H8 -4.9963 -2.2434 -1.2082 H 1 <0> 0.4260 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 15 1 10 5 6 1 11 5 7 1 12 5 17 1 13 7 8 2 14 7 16 1 15 13 17 1 16 14 17 1 17 17 18 1 @MOLECULE ZINC06019199 24 25 0 0 0 SMALL USER_CHARGES 2-(4-methoxy-1H-indol-3-yl)acetonitrile @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0261 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3120 3 C2 -0.1489 1.1822 2.3794 C.ar 1 <0> 0.1781 4 C3 0.9894 0.4003 2.4243 C.ar 1 <0> -0.2425 5 C4 1.5350 0.0270 3.6442 C.ar 1 <0> -0.0548 6 C5 0.9537 0.4276 4.8271 C.ar 1 <0> -0.1690 7 C6 -0.1934 1.2155 4.8077 C.ar 1 <0> 0.1339 8 C7 -0.7465 1.6011 3.5743 C.ar 1 <0> -0.1264 9 C8 -1.9210 2.4165 3.8931 C.2 1 <0> -0.1635 10 C9 -2.0036 2.4790 5.2312 C.2 1 <0> 0.0646 11 N1 -0.9835 1.7603 5.7951 N.pl3 1 <0> -0.5904 12 H1 -0.8340 1.6583 6.7481 H 1 <0> 0.4213 13 C10 -2.8583 3.0629 2.9059 C.3 1 <0> 0.0531 14 C11 -3.8863 2.0918 2.4970 C.1 1 <0> 0.2141 15 N2 -4.6795 1.3424 2.1815 N.1 1 <0> -0.4408 16 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0561 17 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0580 18 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.1007 19 H5 1.4565 0.0780 1.5055 H 1 <0> 0.1296 20 H6 2.4248 -0.5847 3.6665 H 1 <0> 0.1293 21 H7 1.3885 0.1304 5.7700 H 1 <0> 0.1229 22 H8 -2.7664 3.0099 5.7814 H 1 <0> 0.1768 23 H9 -3.3372 3.9250 3.3703 H 1 <0> 0.1154 24 H10 -2.2963 3.3875 2.0302 H 1 <0> 0.1194 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 11 1 15 7 8 ar 16 8 9 1 17 9 10 2 18 9 13 1 19 10 11 1 20 10 22 1 21 11 12 1 22 13 14 1 23 13 23 1 24 13 24 1 25 14 15 3 @MOLECULE ZINC12405084 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3706 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6469 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4208 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5787 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5195 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.1003 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2513 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4950 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4379 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2548 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4346 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.2988 13 H2 -0.3291 -2.8967 0.5868 H 1 <0> 0.1233 14 C7 0.1184 -3.4844 -1.4629 C.3 1 <0> 0.0381 15 H3 0.8748 -3.1542 -2.1749 H 1 <0> 0.0822 16 C8 0.0131 -5.0259 -1.4609 C.3 1 <0> 0.0476 17 H4 0.7174 -5.4578 -2.1720 H 1 <0> 0.0938 18 C9 0.3881 -5.4260 -0.0168 C.3 1 <0> 0.0872 19 H5 -0.5098 -5.5403 0.5906 H 1 <0> 0.1043 20 O2 1.1896 -4.3289 0.4759 O.3 1 <0> -0.3309 21 C10 1.1986 -6.7237 -0.0170 C.3 1 <0> 0.1418 22 O3 1.4352 -7.1378 1.3301 O.3 1 <0> -0.7599 23 P1 2.2600 -8.4682 1.7065 P.3 1 <0> 2.2791 24 O4 1.6249 -9.6855 0.9981 O.2 1 <0> -1.1146 25 O5 3.7267 -8.3122 1.2467 O.3 1 <0> -1.1254 26 O6 2.2181 -8.6927 3.3002 O.3 1 <0> -1.0898 27 P2 2.5575 -9.9372 4.2636 P.3 1 <0> 2.2100 28 O7 2.0390 -11.2621 3.6076 O.2 1 <0> -1.1918 29 O8 4.1076 -10.0293 4.4714 O.3 1 <0> -1.2027 30 O9 1.8561 -9.7314 5.6493 O.3 1 <0> -1.2030 31 O10 -1.3209 -5.4371 -1.7669 O.3 1 <0> -0.5302 32 O11 -1.1465 -2.8938 -1.7681 O.3 1 <0> -0.5318 33 H6 -0.9679 1.8086 0.0256 H 1 <0> 0.2144 34 H7 3.4080 -3.0200 -0.0463 H 1 <0> 0.2351 35 H8 0.6423 -7.4994 -0.5432 H 1 <0> 0.0762 36 H9 2.1519 -6.5566 -0.5184 H 1 <0> 0.0576 37 H10 -1.6274 -5.1590 -2.6409 H 1 <0> 0.3716 38 H11 -1.4624 -3.0809 -2.6627 H 1 <0> 0.3772 @BOND 1 1 8 2 2 1 2 1 3 1 33 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 34 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 32 38 1 @MOLECULE ZINC19364230 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.1006 1.9749 1.2595 C.ar 1 <0> -0.1109 2 C2 7.1296 1.6479 -0.0833 C.ar 1 <0> -0.1164 3 C3 6.2125 0.7495 -0.5959 C.ar 1 <0> -0.1084 4 C4 5.2666 0.1778 0.2344 C.ar 1 <0> -0.0910 5 C5 5.2381 0.5042 1.5774 C.ar 1 <0> -0.0938 6 C6 6.1544 1.4036 2.0897 C.ar 1 <0> -0.1223 7 C7 4.2661 -0.8007 -0.3246 C.3 1 <0> 0.1743 8 H1 4.5900 -1.1267 -1.3130 H 1 <0> 0.0708 9 C8 2.9183 -0.1352 -0.4318 C.ar 1 <0> -0.0847 10 C9 2.1639 0.0845 0.7056 C.ar 1 <0> -0.0804 11 C10 0.9276 0.6948 0.6080 C.ar 1 <0> -0.1135 12 C11 0.4453 1.0860 -0.6283 C.ar 1 <0> -0.0282 13 C12 1.2008 0.8659 -1.7663 C.ar 1 <0> -0.1077 14 C13 2.4394 0.2606 -1.6667 C.ar 1 <0> -0.0957 15 Cl1 -1.1076 1.8522 -0.7518 Cl 1 <0> -0.0629 16 N1 4.1683 -1.9641 0.5670 N.3 1 <0> -0.5297 17 C14 3.1882 -2.9351 0.0603 C.3 1 <0> 0.0239 18 C15 3.0729 -4.1004 1.0454 C.3 1 <0> -0.0027 19 N2 4.3856 -4.7404 1.2028 N.4 1 <0> -0.3865 20 C16 5.3475 -3.7650 1.7327 C.3 1 <0> 0.0017 21 C17 5.4817 -2.5969 0.7532 C.3 1 <0> 0.0236 22 C18 4.2706 -5.8702 2.1347 C.3 1 <0> 0.0043 23 C19 3.3954 -6.9590 1.5106 C.3 1 <0> 0.0168 24 O1 4.0336 -7.4696 0.3384 O.3 1 <0> -0.3700 25 C20 3.2950 -8.4977 -0.3245 C.3 1 <0> -0.0010 26 C21 4.0570 -8.9597 -1.5398 C.2 1 <0> 0.4967 27 O2 5.1328 -8.4552 -1.8129 O.co2 1 <0> -0.6778 28 O3 3.5976 -9.8378 -2.2499 O.co2 1 <0> -0.6781 29 H2 7.8199 2.6733 1.6609 H 1 <0> 0.1238 30 H3 7.8686 2.0945 -0.7320 H 1 <0> 0.1253 31 H4 6.2347 0.4946 -1.6451 H 1 <0> 0.1219 32 H5 4.4989 0.0578 2.2260 H 1 <0> 0.1275 33 H6 6.1319 1.6588 3.1389 H 1 <0> 0.1237 34 H7 2.5403 -0.2213 1.6706 H 1 <0> 0.1374 35 H8 0.3381 0.8661 1.4966 H 1 <0> 0.1350 36 H9 0.8247 1.1708 -2.7316 H 1 <0> 0.1368 37 H10 3.0314 0.0930 -2.5543 H 1 <0> 0.1321 38 H11 2.2175 -2.4507 -0.0453 H 1 <0> 0.1229 39 H12 3.5155 -3.3098 -0.9096 H 1 <0> 0.0666 40 H13 2.7325 -3.7272 2.0113 H 1 <0> 0.1344 41 H14 2.3569 -4.8287 0.6645 H 1 <0> 0.1348 42 H15 4.9954 -3.3935 2.6951 H 1 <0> 0.1338 43 H16 6.3178 -4.2446 1.8613 H 1 <0> 0.1354 44 H17 5.8467 -2.9661 -0.2052 H 1 <0> 0.0654 45 H18 6.1842 -1.8658 1.1532 H 1 <0> 0.1246 46 H19 5.2619 -6.2742 2.3400 H 1 <0> 0.1373 47 H20 3.8174 -5.5288 3.0654 H 1 <0> 0.1357 48 H21 3.2537 -7.7670 2.2283 H 1 <0> 0.0876 49 H22 2.4267 -6.5372 1.2424 H 1 <0> 0.0628 50 H23 3.1512 -9.3376 0.3552 H 1 <0> 0.0561 51 H24 2.3243 -8.1078 -0.6308 H 1 <0> 0.0520 52 H25 4.7058 -5.0755 0.3065 H 1 <0> 0.4365 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 35 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 36 1 26 14 37 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 38 1 31 17 39 1 32 18 19 1 33 18 40 1 34 18 41 1 35 19 20 1 36 19 22 1 37 19 52 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 25 26 1 51 25 50 1 52 25 51 1 53 26 27 2 54 26 28 1 @MOLECULE ZINC03869685 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9741 -0.2755 -0.9644 C.ar 1 <0> -0.0748 2 C2 2.1569 0.4329 -0.9701 C.ar 1 <0> -0.1346 3 C3 2.3856 1.4156 -0.0177 C.ar 1 <0> 0.1032 4 C4 1.4203 1.6918 0.9495 C.ar 1 <0> 0.0788 5 C5 0.2328 0.9863 0.9617 C.ar 1 <0> -0.0762 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0447 7 C7 -1.2637 -0.7605 0.0100 C.2 1 <0> 0.1350 8 C8 -2.4363 -0.0759 0.1235 C.2 1 <0> -0.0429 9 C9 -3.6628 -0.7894 0.1327 C.2 1 <0> 0.4011 10 O1 -4.7327 -0.2102 0.2323 O.2 1 <0> -0.4484 11 C10 -3.5946 -2.2549 0.0170 C.ar 1 <0> -0.2690 12 C11 -4.7561 -3.0387 0.0170 C.ar 1 <0> 0.2244 13 C12 -4.6504 -4.4123 -0.0941 C.ar 1 <0> -0.2081 14 C13 -3.3994 -5.0103 -0.2044 C.ar 1 <0> 0.2000 15 C14 -2.2463 -4.2416 -0.2047 C.ar 1 <0> -0.1854 16 C15 -2.3316 -2.8618 -0.0952 C.ar 1 <0> 0.1876 17 O2 -1.2182 -2.0992 -0.1003 O.3 1 <0> -0.1970 18 O3 -3.3070 -6.3605 -0.3125 O.3 1 <0> -0.4866 19 O4 -5.9758 -2.4535 0.1257 O.3 1 <0> -0.4726 20 O5 -2.4312 1.2810 0.2275 O.3 1 <0> -0.4502 21 O6 1.6480 2.6557 1.8815 O.3 1 <0> -0.4836 22 O7 3.5534 2.1101 -0.0273 O.3 1 <0> -0.4861 23 H1 0.7971 -1.0371 -1.7094 H 1 <0> 0.1379 24 H2 2.9075 0.2221 -1.7176 H 1 <0> 0.1421 25 H3 -0.5155 1.1988 1.7108 H 1 <0> 0.1429 26 H4 -5.5413 -5.0229 -0.0948 H 1 <0> 0.1515 27 H5 -1.2805 -4.7174 -0.2903 H 1 <0> 0.1559 28 H6 -3.3257 -6.6843 -1.2235 H 1 <0> 0.4050 29 H7 -6.3751 -2.2160 -0.7224 H 1 <0> 0.4036 30 H8 -3.3120 1.6729 0.3033 H 1 <0> 0.4079 31 H9 1.3508 3.5370 1.6166 H 1 <0> 0.3905 32 H10 3.5287 2.9137 -0.5647 H 1 <0> 0.3924 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 34 22 32 1 @MOLECULE ZINC04546649 23 22 0 0 0 SMALL USER_CHARGES 2,6-diamino-6-oxo-hexanoic acid @ATOM 1 C1 1.4170 2.0324 -0.0006 C.3 1 <0> -0.1174 2 C2 1.3963 3.5622 0.0079 C.3 1 <0> -0.1311 3 C3 2.8317 4.0918 -0.0030 C.3 1 <0> -0.0157 4 H1 3.3685 3.6691 -0.8523 H 1 <0> 0.1393 5 C4 2.8119 5.5942 -0.1186 C.2 1 <0> 0.4559 6 O1 2.9644 6.2779 0.8659 O.co2 1 <0> -0.6167 7 C5 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1445 8 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5160 9 O2 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5482 10 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.8555 11 H2 1.9442 1.6713 0.8825 H 1 <0> 0.0629 12 H3 1.9272 1.6808 -0.8974 H 1 <0> 0.0853 13 H4 0.8691 3.9233 -0.8752 H 1 <0> 0.1133 14 H5 0.8861 3.9137 0.9047 H 1 <0> 0.0846 15 H6 4.4743 3.9876 1.2337 H 1 <0> 0.4337 16 H7 3.0266 4.0854 2.0465 H 1 <0> 0.4338 17 H8 -0.5455 1.8639 -0.8728 H 1 <0> 0.1043 18 H9 -0.5286 1.8543 0.9071 H 1 <0> 0.0996 19 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.4042 20 H11 -1.1427 -1.6637 0.0040 H 1 <0> 0.4038 21 O3 2.6250 6.1729 -1.3152 O.co2 1 <0> -0.7022 22 N2 3.5031 3.6802 1.2425 N.4 1 <0> -0.6274 23 H12 3.4764 2.6566 1.3180 H 1 <0> 0.4220 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 22 1 11 5 6 2 12 5 21 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 am 18 10 19 1 19 10 20 1 20 15 22 1 21 16 22 1 22 22 23 1 @MOLECULE ZINC04546654 23 22 0 0 0 SMALL USER_CHARGES 2,6-diamino-6-oxo-hexanoic acid @ATOM 1 C1 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.1174 2 C2 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1310 3 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0157 4 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1392 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4558 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6167 7 C5 -3.2586 3.7429 -2.7834 C.3 1 <0> -0.1445 8 C6 -4.5096 4.5827 -2.7531 C.2 1 <0> 0.5160 9 O2 -5.0813 4.7815 -1.7021 O.2 1 <0> -0.5482 10 N1 -4.9931 5.1129 -3.8940 N.am 1 <0> -0.8555 11 H2 -3.7570 2.6725 -0.9815 H 1 <0> 0.0629 12 H3 -2.7712 4.1316 -0.7213 H 1 <0> 0.0853 13 H4 -0.8311 3.0102 -1.7829 H 1 <0> 0.1134 14 H5 -1.8169 1.5511 -2.0432 H 1 <0> 0.0846 15 H6 -2.4751 0.2339 -0.1075 H 1 <0> 0.4337 16 H7 -2.2286 0.7636 1.4495 H 1 <0> 0.4336 17 H8 -2.4307 4.3381 -3.1687 H 1 <0> 0.1043 18 H9 -3.4165 2.8790 -3.4290 H 1 <0> 0.0996 19 H10 -4.5358 4.9539 -4.7346 H 1 <0> 0.4042 20 H11 -5.7982 5.6534 -3.8746 H 1 <0> 0.4038 21 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7022 22 N2 -2.4100 1.0558 0.4907 N.4 1 <0> -0.6274 23 H12 -3.3009 1.5651 0.4585 H 1 <0> 0.4220 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 22 1 11 5 6 2 12 5 21 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 am 18 10 19 1 19 10 20 1 20 15 22 1 21 16 22 1 22 22 23 1 @MOLECULE ZINC04096801 58 61 0 0 0 SMALL USER_CHARGES 2-hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-ethanone @ATOM 1 C1 3.6791 1.7469 -1.1255 C.3 1 <0> -0.1440 2 C2 2.1579 1.7826 -1.3256 C.3 1 <0> -0.0062 3 C3 1.8198 2.8565 -2.3520 C.3 1 <0> -0.0999 4 C4 1.5369 2.2297 -3.7162 C.3 1 <0> -0.1110 5 C5 2.5697 1.1634 -4.0676 C.3 1 <0> 0.1099 6 H1 3.5731 1.5791 -3.9684 H 1 <0> 0.0561 7 C6 2.4155 -0.0425 -3.1341 C.3 1 <0> -0.1201 8 C7 1.7400 0.4333 -1.8591 C.2 1 <0> -0.1003 9 C8 0.8531 -0.3373 -1.3048 C.2 1 <0> -0.1643 10 C9 0.1059 0.0388 -0.0500 C.3 1 <0> -0.0777 11 C10 0.0604 1.5656 -0.0134 C.3 1 <0> -0.0671 12 H2 -0.3850 1.9074 -0.9711 H 1 <0> 0.0727 13 C11 1.5115 2.0729 0.0238 C.3 1 <0> -0.0630 14 H3 2.0827 1.5159 0.7677 H 1 <0> 0.0859 15 C12 1.4999 3.5529 0.3794 C.3 1 <0> 0.1220 16 H4 0.8014 4.0788 -0.2810 H 1 <0> 0.0551 17 C13 1.0445 3.7621 1.8358 C.3 1 <0> -0.1389 18 C14 0.1121 2.6677 2.2738 C.3 1 <0> -0.0156 19 C15 -0.7458 2.1380 1.1088 C.3 1 <0> -0.0902 20 H5 -1.3544 2.9708 0.6985 H 1 <0> 0.0926 21 C16 -1.7072 1.1783 1.8289 C.3 1 <0> -0.1142 22 C17 -2.0022 1.8937 3.1740 C.3 1 <0> -0.1427 23 C18 -0.9811 3.0565 3.2877 C.3 1 <0> 0.0928 24 C19 -1.6426 4.3576 2.9433 C.2 1 <0> 0.3353 25 O1 -1.7341 4.7016 1.7893 O.2 1 <0> -0.4067 26 C20 -2.1931 5.2357 4.0373 C.3 1 <0> 0.0291 27 O2 -2.7692 6.4097 3.4611 O.3 1 <0> -0.5529 28 O3 -0.4261 3.1005 4.6019 O.3 1 <0> -0.5344 29 C21 0.9136 1.5354 2.9411 C.3 1 <0> -0.1381 30 O4 2.7976 4.1300 0.2209 O.3 1 <0> -0.5593 31 O5 2.3750 0.7440 -5.4216 O.3 1 <0> -0.5706 32 H6 4.1665 1.5464 -2.0796 H 1 <0> 0.0494 33 H7 4.0175 2.7085 -0.7396 H 1 <0> 0.0814 34 H8 3.9337 0.9604 -0.4151 H 1 <0> 0.0475 35 H9 0.9346 3.4071 -2.0274 H 1 <0> 0.0679 36 H10 2.6573 3.5512 -2.4416 H 1 <0> 0.0721 37 H11 0.5431 1.7814 -3.7075 H 1 <0> 0.0665 38 H12 1.5633 3.0130 -4.4767 H 1 <0> 0.0668 39 H13 3.3888 -0.4747 -2.9088 H 1 <0> 0.0750 40 H14 1.7901 -0.7999 -3.6165 H 1 <0> 0.0773 41 H15 0.6370 -1.2877 -1.7611 H 1 <0> 0.1038 42 H16 0.6352 -0.3498 0.8157 H 1 <0> 0.0770 43 H17 -0.9022 -0.3659 -0.0943 H 1 <0> 0.0755 44 H18 1.9375 3.7595 2.4827 H 1 <0> 0.0749 45 H19 0.5945 4.7530 1.9199 H 1 <0> 0.0639 46 H20 -1.2497 0.2060 1.9932 H 1 <0> 0.0797 47 H21 -2.6286 1.0657 1.2507 H 1 <0> 0.0695 48 H22 -1.8717 1.2010 4.0048 H 1 <0> 0.0904 49 H23 -3.0167 2.2904 3.1736 H 1 <0> 0.0685 50 H24 -2.8941 4.7353 4.5454 H 1 <0> 0.0718 51 H25 -1.3878 5.5208 4.7142 H 1 <0> 0.0855 52 H26 -3.1442 7.0222 4.1087 H 1 <0> 0.3877 53 H27 -1.0623 3.3396 5.2898 H 1 <0> 0.3751 54 H28 1.5395 1.9501 3.7312 H 1 <0> 0.0636 55 H29 0.2254 0.8058 3.3679 H 1 <0> 0.0598 56 H30 1.5434 1.0485 2.1965 H 1 <0> 0.0629 57 H31 2.8382 5.0718 0.4362 H 1 <0> 0.3749 58 H32 2.9974 0.0652 -5.7165 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 7 1 16 5 31 1 17 7 8 1 18 7 39 1 19 7 40 1 20 8 9 2 21 9 10 1 22 9 41 1 23 10 11 1 24 10 42 1 25 10 43 1 26 11 12 1 27 11 19 1 28 11 13 1 29 13 14 1 30 13 15 1 31 15 16 1 32 15 17 1 33 15 30 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 23 1 38 18 19 1 39 18 29 1 40 19 20 1 41 19 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 23 28 1 50 24 25 2 51 24 26 1 52 26 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 @MOLECULE ZINC04096802 58 61 0 0 0 SMALL USER_CHARGES 2-hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-ethanone @ATOM 1 C1 3.9749 0.6578 -1.6853 C.3 1 <0> -0.1430 2 C2 3.3622 2.0508 -1.5831 C.3 1 <0> 0.0006 3 C3 3.7587 2.8702 -2.8137 C.3 1 <0> -0.0998 4 C4 5.2611 3.1413 -2.8424 C.3 1 <0> -0.1135 5 C5 5.6906 3.9172 -1.5982 C.3 1 <0> 0.1082 6 H1 5.1321 4.8516 -1.5404 H 1 <0> 0.0541 7 C6 5.4007 3.0735 -0.3529 C.3 1 <0> -0.1175 8 C7 3.9197 2.7330 -0.3580 C.2 1 <0> -0.1053 9 C8 3.2215 3.0633 0.6890 C.2 1 <0> -0.1631 10 C9 1.7443 2.7896 0.8211 C.3 1 <0> -0.0792 11 C10 1.4382 1.5848 -0.0654 C.3 1 <0> -0.0658 12 H2 2.0860 0.7536 0.2759 H 1 <0> 0.0722 13 C11 1.8487 1.9371 -1.5005 C.3 1 <0> -0.0641 14 H3 1.4662 2.9350 -1.7373 H 1 <0> 0.0789 15 C12 1.2243 0.9370 -2.4577 C.3 1 <0> 0.1249 16 H4 1.4170 -0.0834 -2.1114 H 1 <0> 0.0554 17 C13 -0.3042 1.1420 -2.5195 C.3 1 <0> -0.1392 18 C14 -0.8372 1.6064 -1.1933 C.3 1 <0> -0.0165 19 C15 0.0200 1.1080 -0.0141 C.3 1 <0> -0.0891 20 H5 0.0349 -0.0016 -0.0184 H 1 <0> 0.0922 21 C16 -0.8100 1.5519 1.2010 C.3 1 <0> -0.1142 22 C17 -2.2771 1.3394 0.7422 C.3 1 <0> -0.1429 23 C18 -2.2282 1.0838 -0.7876 C.3 1 <0> 0.0933 24 C19 -2.3907 -0.3811 -1.0685 C.2 1 <0> 0.3351 25 O1 -1.4309 -1.1131 -1.0313 O.2 1 <0> -0.4068 26 C20 -3.7515 -0.9390 -1.3970 C.3 1 <0> 0.0292 27 O2 -3.6477 -2.3462 -1.6225 O.3 1 <0> -0.5530 28 O3 -3.2397 1.8439 -1.4472 O.3 1 <0> -0.5343 29 C21 -0.9518 3.1420 -1.1925 C.3 1 <0> -0.1367 30 O4 1.7496 1.0862 -3.7778 O.3 1 <0> -0.5594 31 O5 7.0892 4.2007 -1.6682 O.3 1 <0> -0.5687 32 H6 3.7229 0.0837 -0.7938 H 1 <0> 0.0507 33 H7 3.5814 0.1516 -2.5668 H 1 <0> 0.0668 34 H8 5.0584 0.7428 -1.7686 H 1 <0> 0.0557 35 H9 3.4845 2.3348 -3.7227 H 1 <0> 0.0930 36 H10 3.2226 3.8237 -2.7933 H 1 <0> 0.0558 37 H11 5.8171 2.2089 -2.9080 H 1 <0> 0.0710 38 H12 5.4926 3.7433 -3.7292 H 1 <0> 0.0659 39 H13 5.6402 3.6497 0.5414 H 1 <0> 0.0673 40 H14 5.9967 2.1642 -0.3737 H 1 <0> 0.0802 41 H15 3.7207 3.5579 1.5080 H 1 <0> 0.1041 42 H16 1.1852 3.6615 0.4948 H 1 <0> 0.0780 43 H17 1.5115 2.5590 1.8590 H 1 <0> 0.0754 44 H18 -0.5178 1.9072 -3.2846 H 1 <0> 0.0748 45 H19 -0.7667 0.2147 -2.8579 H 1 <0> 0.0635 46 H20 -0.5857 0.9159 2.0614 H 1 <0> 0.0697 47 H21 -0.6242 2.5937 1.4497 H 1 <0> 0.0794 48 H22 -2.8696 2.2292 0.9514 H 1 <0> 0.0904 49 H23 -2.7067 0.4756 1.2489 H 1 <0> 0.0687 50 H24 -4.3746 -0.7689 -0.6336 H 1 <0> 0.0718 51 H25 -4.1358 -0.4545 -2.2946 H 1 <0> 0.0855 52 H26 -4.4879 -2.7729 -1.8395 H 1 <0> 0.3878 53 H27 -4.1414 1.5661 -1.2354 H 1 <0> 0.3752 54 H28 0.0455 3.5807 -1.1590 H 1 <0> 0.0623 55 H29 -1.4622 3.4687 -2.0984 H 1 <0> 0.0625 56 H30 -1.5196 3.4635 -0.3194 H 1 <0> 0.0600 57 H31 1.3782 0.4672 -4.4212 H 1 <0> 0.3756 58 H32 7.4293 4.6925 -0.9083 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 7 1 16 5 31 1 17 7 8 1 18 7 39 1 19 7 40 1 20 8 9 2 21 9 10 1 22 9 41 1 23 10 11 1 24 10 42 1 25 10 43 1 26 11 12 1 27 11 19 1 28 11 13 1 29 13 14 1 30 13 15 1 31 15 16 1 32 15 17 1 33 15 30 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 23 1 38 18 19 1 39 18 29 1 40 19 20 1 41 19 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 23 28 1 50 24 25 2 51 24 26 1 52 26 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 @MOLECULE ZINC04096803 58 61 0 0 0 SMALL USER_CHARGES 2-hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-ethanone @ATOM 1 C1 4.0594 2.5152 2.3756 C.3 1 <0> -0.1422 2 C2 2.8717 3.4878 2.4094 C.3 1 <0> -0.0003 3 C3 2.7348 4.0453 3.8200 C.3 1 <0> -0.0945 4 C4 3.1119 5.5261 3.8446 C.3 1 <0> -0.1110 5 C5 4.4847 5.7648 3.2240 C.3 1 <0> 0.1124 6 H1 4.7475 6.8205 3.3343 H 1 <0> 0.0503 7 C6 4.4578 5.4087 1.7335 C.3 1 <0> -0.1212 8 C7 3.1873 4.6211 1.4608 C.2 1 <0> -0.0973 9 C8 2.4588 4.9566 0.4414 C.2 1 <0> -0.1698 10 C9 1.1433 4.2926 0.1174 C.3 1 <0> -0.0777 11 C10 0.6013 3.7380 1.4339 C.3 1 <0> -0.0663 12 H2 0.5520 4.5794 2.1539 H 1 <0> 0.0718 13 C11 1.6301 2.7278 1.9669 C.3 1 <0> -0.0641 14 H3 1.9407 2.0585 1.1595 H 1 <0> 0.0834 15 C12 0.9792 1.9134 3.0763 C.3 1 <0> 0.1221 16 H4 0.4925 2.5919 3.7838 H 1 <0> 0.0536 17 C13 -0.0934 0.9736 2.4913 C.3 1 <0> -0.1390 18 C14 -0.7334 1.5824 1.2748 C.3 1 <0> -0.0154 19 C15 -0.7596 3.1223 1.3418 C.3 1 <0> -0.0886 20 H5 -1.3373 3.4338 2.2374 H 1 <0> 0.0911 21 C16 -1.5997 3.4818 0.1065 C.3 1 <0> -0.1138 22 C17 -2.6813 2.3688 0.0568 C.3 1 <0> -0.1433 23 C18 -2.2251 1.2704 1.0524 C.3 1 <0> 0.0932 24 C19 -3.0251 1.3627 2.3182 C.2 1 <0> 0.3349 25 O1 -2.6892 2.1274 3.1904 O.2 1 <0> -0.4070 26 C20 -4.2479 0.5011 2.5013 C.3 1 <0> 0.0291 27 O2 -4.8328 0.7692 3.7773 O.3 1 <0> -0.5529 28 O3 -2.3636 -0.0211 0.4603 O.3 1 <0> -0.5347 29 C21 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1377 30 O4 1.9445 1.1315 3.7804 O.3 1 <0> -0.5565 31 O5 5.4651 4.9739 3.8964 O.3 1 <0> -0.5605 32 H6 4.1906 2.1369 1.3617 H 1 <0> 0.0397 33 H7 4.9644 3.0357 2.6891 H 1 <0> 0.0618 34 H8 3.8665 1.6824 3.0519 H 1 <0> 0.0764 35 H9 1.7046 3.9380 4.1611 H 1 <0> 0.0595 36 H10 3.3913 3.4950 4.4935 H 1 <0> 0.0749 37 H11 2.3620 6.0964 3.2943 H 1 <0> 0.0723 38 H12 3.1248 5.8705 4.8804 H 1 <0> 0.0639 39 H13 4.4516 6.3266 1.1385 H 1 <0> 0.0701 40 H14 5.3370 4.8240 1.4671 H 1 <0> 0.0807 41 H15 2.7873 5.7616 -0.1894 H 1 <0> 0.1026 42 H16 0.4571 5.0317 -0.2906 H 1 <0> 0.0743 43 H17 1.3074 3.4939 -0.5976 H 1 <0> 0.0760 44 H18 -0.8143 0.7373 3.2757 H 1 <0> 0.0637 45 H19 0.3989 0.0283 2.2088 H 1 <0> 0.0741 46 H20 -2.0725 4.4583 0.2430 H 1 <0> 0.0691 47 H21 -1.0005 3.4815 -0.7984 H 1 <0> 0.0793 48 H22 -3.6452 2.7700 0.3628 H 1 <0> 0.0685 49 H23 -2.7498 1.9537 -0.9493 H 1 <0> 0.0904 50 H24 -4.9108 0.7058 1.7811 H 1 <0> 0.0718 51 H25 -3.9636 -0.5497 2.4455 H 1 <0> 0.0855 52 H26 -5.6262 0.2487 3.9634 H 1 <0> 0.3876 53 H27 -3.2800 -0.2808 0.2929 H 1 <0> 0.3748 54 H28 0.0224 -0.0036 0.0134 H 1 <0> 0.0637 55 H29 1.0026 1.4819 -0.0113 H 1 <0> 0.0628 56 H30 -0.5529 1.4276 -0.8749 H 1 <0> 0.0594 57 H31 1.5765 0.6187 4.5131 H 1 <0> 0.3742 58 H32 6.3614 5.0797 3.5493 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 7 1 16 5 31 1 17 7 8 1 18 7 39 1 19 7 40 1 20 8 9 2 21 9 10 1 22 9 41 1 23 10 11 1 24 10 42 1 25 10 43 1 26 11 12 1 27 11 19 1 28 11 13 1 29 13 14 1 30 13 15 1 31 15 16 1 32 15 17 1 33 15 30 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 23 1 38 18 19 1 39 18 29 1 40 19 20 1 41 19 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 23 28 1 50 24 25 2 51 24 26 1 52 26 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 @MOLECULE ZINC04096804 58 61 0 0 0 SMALL USER_CHARGES 2-hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-ethanone @ATOM 1 C1 0.2328 2.8946 -2.2472 C.3 1 <0> -0.1434 2 C2 0.1162 3.5942 -0.8955 C.3 1 <0> 0.0034 3 C3 -1.2959 3.3873 -0.3427 C.3 1 <0> -0.0967 4 C4 -2.3419 4.1159 -1.1817 C.3 1 <0> -0.1136 5 C5 -2.0544 5.6157 -1.2282 C.3 1 <0> 0.1082 6 H1 -2.8309 6.1204 -1.8031 H 1 <0> 0.0522 7 C6 -0.6951 5.8428 -1.8978 C.3 1 <0> -0.1215 8 C7 0.3435 5.0720 -1.0996 C.2 1 <0> -0.0922 9 C8 1.3551 5.7416 -0.6282 C.2 1 <0> -0.1683 10 C9 2.4492 5.1126 0.1963 C.3 1 <0> -0.0774 11 C10 2.5127 3.6414 -0.2045 C.3 1 <0> -0.0652 12 H2 2.6880 3.6069 -1.2981 H 1 <0> 0.0702 13 C11 1.1399 3.0144 0.0670 C.3 1 <0> -0.0640 14 H3 0.8069 3.3198 1.0639 H 1 <0> 0.0803 15 C12 1.2681 1.5015 0.0373 C.3 1 <0> 0.1251 16 H4 1.7894 1.1864 -0.8725 H 1 <0> 0.0543 17 C13 2.0835 1.0083 1.2518 C.3 1 <0> -0.1394 18 C14 3.1162 2.0230 1.6541 C.3 1 <0> -0.0159 19 C15 3.6055 2.8585 0.4553 C.3 1 <0> -0.0892 20 H5 4.0442 2.1807 -0.3056 H 1 <0> 0.0917 21 C16 4.7564 3.6701 1.0693 C.3 1 <0> -0.1145 22 C17 5.4115 2.6865 2.0744 C.3 1 <0> -0.1422 23 C18 4.4501 1.4737 2.1940 C.3 1 <0> 0.0927 24 C19 4.9673 0.3254 1.3787 C.2 1 <0> 0.3354 25 O1 4.7171 0.2615 0.1990 O.2 1 <0> -0.4069 26 C20 5.7990 -0.7482 2.0319 C.3 1 <0> 0.0291 27 O2 6.1689 -1.7241 1.0557 O.3 1 <0> -0.5530 28 O3 4.2973 1.0977 3.5624 O.3 1 <0> -0.5342 29 C21 2.5535 2.9211 2.7708 C.3 1 <0> -0.1379 30 O4 -0.0154 0.8734 0.0771 O.3 1 <0> -0.5590 31 O5 -2.0275 6.1439 0.0989 O.3 1 <0> -0.5586 32 H6 1.2274 3.0645 -2.6596 H 1 <0> 0.0498 33 H7 0.0711 1.8245 -2.1177 H 1 <0> 0.0659 34 H8 -0.5167 3.2954 -2.9296 H 1 <0> 0.0530 35 H9 -1.5391 2.3226 -0.3395 H 1 <0> 0.0826 36 H10 -1.3360 3.7545 0.6859 H 1 <0> 0.0625 37 H11 -2.3637 3.7146 -2.1941 H 1 <0> 0.0739 38 H12 -3.3289 3.9601 -0.7309 H 1 <0> 0.0647 39 H13 -0.4536 6.9057 -1.8818 H 1 <0> 0.0680 40 H14 -0.7233 5.4869 -2.9244 H 1 <0> 0.0801 41 H15 1.4184 6.7984 -0.8378 H 1 <0> 0.1013 42 H16 2.2108 5.2152 1.2507 H 1 <0> 0.0768 43 H17 3.3961 5.6018 -0.0272 H 1 <0> 0.0728 44 H18 1.3869 0.8449 2.0907 H 1 <0> 0.0746 45 H19 2.5195 0.0393 1.0063 H 1 <0> 0.0631 46 H20 4.3876 4.5597 1.5747 H 1 <0> 0.0797 47 H21 5.4738 3.9506 0.2930 H 1 <0> 0.0691 48 H22 5.5291 3.1644 3.0461 H 1 <0> 0.0904 49 H23 6.3796 2.3558 1.6997 H 1 <0> 0.0682 50 H24 6.6233 -0.3393 2.4235 H 1 <0> 0.0718 51 H25 5.2199 -1.2261 2.8221 H 1 <0> 0.0855 52 H26 6.7070 -2.4469 1.4065 H 1 <0> 0.3876 53 H27 5.1018 0.7428 3.9649 H 1 <0> 0.3747 54 H28 2.1825 2.2990 3.5852 H 1 <0> 0.0635 55 H29 3.3422 3.5750 3.1432 H 1 <0> 0.0592 56 H30 1.7375 3.5254 2.3745 H 1 <0> 0.0637 57 H31 0.0197 -0.0930 0.0824 H 1 <0> 0.3743 58 H32 -1.8494 7.0935 0.1407 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 7 1 16 5 31 1 17 7 8 1 18 7 39 1 19 7 40 1 20 8 9 2 21 9 10 1 22 9 41 1 23 10 11 1 24 10 42 1 25 10 43 1 26 11 12 1 27 11 19 1 28 11 13 1 29 13 14 1 30 13 15 1 31 15 16 1 32 15 17 1 33 15 30 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 23 1 38 18 19 1 39 18 29 1 40 19 20 1 41 19 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 23 28 1 50 24 25 2 51 24 26 1 52 26 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 @MOLECULE ZINC04096806 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -2.7620 0.2030 4.0495 C.3 1 <0> -0.1949 2 C2 -1.3212 0.3768 4.4556 C.2 1 <0> 0.3362 3 O1 -0.8253 -0.3763 5.2589 O.2 1 <0> -0.4408 4 C3 -0.4993 1.4903 3.8594 C.3 1 <0> 0.0996 5 C4 0.6767 1.8546 4.7995 C.3 1 <0> -0.1486 6 C5 1.9858 1.6880 3.9662 C.3 1 <0> -0.1123 7 C6 1.4834 1.8255 2.5247 C.3 1 <0> -0.0794 8 H1 1.2952 2.8725 2.2869 H 1 <0> 0.0859 9 C7 0.1512 1.0291 2.5592 C.3 1 <0> -0.0401 10 C8 -0.5959 1.3490 1.2788 C.3 1 <0> -0.1248 11 C9 0.2439 0.8026 0.1131 C.3 1 <0> 0.1035 12 H2 0.3153 -0.2813 0.2036 H 1 <0> 0.0664 13 C10 1.6496 1.3953 0.1063 C.3 1 <0> -0.0577 14 H3 1.5889 2.4619 -0.1099 H 1 <0> 0.0821 15 C11 2.3560 1.1912 1.4575 C.3 1 <0> -0.0811 16 H4 2.4631 0.1251 1.6577 H 1 <0> 0.0899 17 C12 3.7353 1.8497 1.4296 C.3 1 <0> -0.1095 18 C13 4.6163 1.1759 0.3712 C.3 1 <0> -0.0975 19 C14 3.8747 1.2408 -0.9533 C.2 1 <0> -0.0255 20 C15 4.4915 1.7628 -2.0099 C.2 1 <0> -0.2383 21 C16 3.7621 1.8663 -3.2818 C.2 1 <0> 0.3838 22 O2 4.3347 1.8932 -4.3511 O.2 1 <0> -0.4607 23 C17 2.2501 1.9379 -3.1773 C.3 1 <0> -0.1507 24 C18 1.7897 0.7550 -2.3262 C.3 1 <0> -0.1549 25 C19 2.4832 0.7242 -0.9857 C.3 1 <0> -0.0243 26 C20 2.5816 -0.7551 -0.6077 C.3 1 <0> -0.1594 27 O3 -0.4045 1.1258 -1.1186 O.3 1 <0> -0.5430 28 C21 0.4454 -0.4707 2.6302 C.3 1 <0> -0.1642 29 O4 -1.3182 2.6374 3.6235 O.3 1 <0> -0.5365 30 H5 -2.8133 0.0402 3.0642 H 1 <0> 0.0842 31 H6 -3.1893 -0.6473 4.5810 H 1 <0> 0.0822 32 H7 -3.3209 1.1051 4.2983 H 1 <0> 0.0957 33 H8 0.5862 2.8900 5.1280 H 1 <0> 0.0787 34 H9 0.6863 1.1883 5.6621 H 1 <0> 0.0847 35 H10 2.4196 0.7018 4.1310 H 1 <0> 0.0722 36 H11 2.7066 2.4716 4.1998 H 1 <0> 0.0746 37 H12 -0.7137 2.4279 1.1775 H 1 <0> 0.0869 38 H13 -1.5737 0.8675 1.2895 H 1 <0> 0.0682 39 H14 3.6264 2.9074 1.1897 H 1 <0> 0.0683 40 H15 4.2050 1.7472 2.4078 H 1 <0> 0.0743 41 H16 5.5660 1.7046 0.2895 H 1 <0> 0.0790 42 H17 4.7945 0.1362 0.6458 H 1 <0> 0.0834 43 H18 5.5128 2.1058 -1.9342 H 1 <0> 0.1339 44 H19 1.9861 2.8027 -2.7502 H 1 <0> 0.0867 45 H20 1.8071 1.8731 -4.1711 H 1 <0> 0.0859 46 H21 0.7134 0.8298 -2.1707 H 1 <0> 0.1548 47 H22 2.0034 -0.1698 -2.8621 H 1 <0> 0.0597 48 H23 1.5812 -1.1854 -0.5608 H 1 <0> 0.0640 49 H24 3.1696 -1.2835 -1.3580 H 1 <0> 0.0578 50 H25 3.0639 -0.8502 0.3651 H 1 <0> 0.0641 51 H26 -1.2999 0.7693 -1.1971 H 1 <0> 0.3736 52 H27 1.0370 -0.6831 3.5207 H 1 <0> 0.0705 53 H28 -0.4931 -1.0231 2.6772 H 1 <0> 0.0556 54 H29 1.0017 -0.7742 1.7434 H 1 <0> 0.0780 55 H30 -1.7583 2.9760 4.4152 H 1 <0> 0.3796 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 29 1 10 5 6 1 11 5 33 1 12 5 34 1 13 6 7 1 14 6 35 1 15 6 36 1 16 7 8 1 17 7 15 1 18 7 9 1 19 9 10 1 20 9 28 1 21 10 11 1 22 10 37 1 23 10 38 1 24 11 12 1 25 11 13 1 26 11 27 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 @MOLECULE ZINC13507863 17 16 0 0 0 SMALL USER_CHARGES (Z)-hex-2-enal @ATOM 1 C1 -3.4125 -2.4517 0.9238 C.3 1 <0> -0.1555 2 C2 -3.4282 -0.9218 0.9324 C.3 1 <0> -0.1203 3 C3 -2.4185 -0.3956 -0.0896 C.3 1 <0> -0.1209 4 C4 -2.4340 1.1113 -0.0811 C.2 1 <0> -0.0604 5 C5 -1.2984 1.7893 0.0976 C.2 1 <0> -0.2602 6 C6 -0.0220 1.0771 0.1503 C.2 1 <0> 0.3598 7 O1 1.0170 1.6990 0.2267 O.2 1 <0> -0.4633 8 H1 -2.4149 -2.8062 1.1830 H 1 <0> 0.0559 9 H2 -4.1319 -2.8265 1.6518 H 1 <0> 0.0577 10 H3 -3.6795 -2.8122 -0.0696 H 1 <0> 0.0563 11 H4 -3.1612 -0.5613 1.9258 H 1 <0> 0.0653 12 H5 -4.4258 -0.5672 0.6732 H 1 <0> 0.0666 13 H6 -2.6855 -0.7561 -1.0830 H 1 <0> 0.0862 14 H7 -1.4209 -0.7502 0.1696 H 1 <0> 0.0783 15 H8 -3.3640 1.6425 -0.2196 H 1 <0> 0.1247 16 H9 -1.3219 2.8638 0.2032 H 1 <0> 0.1304 17 H10 -0.0041 -0.0023 0.1167 H 1 <0> 0.0995 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 15 1 13 5 6 1 14 5 16 1 15 6 7 2 16 6 17 1 @MOLECULE ZINC18275062 28 29 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 2.0636 1.1140 1.2377 C.3 1 <0> -0.1822 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0819 3 H1 1.1856 2.6471 0.0050 H 1 <0> 0.0959 4 C3 2.0397 1.1274 -1.2607 C.3 1 <0> 0.1399 5 H2 2.1405 0.0421 -1.2675 H 1 <0> 0.1230 6 C4 1.2742 1.5684 -2.4815 C.ar 1 <0> -0.0015 7 C5 1.9042 2.3476 -3.4471 C.ar 1 <0> 0.1370 8 N1 1.2530 2.7432 -4.5228 N.ar 1 <0> -0.4403 9 C6 -0.0234 2.3934 -4.6871 C.ar 1 <0> 0.3618 10 C7 -0.6576 1.6021 -3.7021 C.ar 1 <0> -0.0650 11 N2 0.0149 1.2086 -2.6288 N.ar 1 <0> -0.3225 12 C8 -2.0680 1.2327 -3.9122 C.2 1 <0> 0.5830 13 O1 -2.6701 0.5533 -3.1019 O.2 1 <0> -0.4663 14 N3 -2.6686 1.6770 -5.0405 N.am 1 <0> -0.6649 15 H3 -3.5967 1.4533 -5.2125 H 1 <0> 0.4217 16 C9 -1.9774 2.4366 -5.9376 C.2 1 <0> 0.6680 17 N4 -0.7234 2.7772 -5.7707 N.2 1 <0> -0.5768 18 N5 -2.6256 2.8648 -7.0668 N.pl3 1 <0> -0.8110 19 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5414 20 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5364 21 H4 2.1644 0.0287 1.2309 H 1 <0> 0.0609 22 H5 3.0532 1.5708 1.2307 H 1 <0> 0.0737 23 H6 1.5269 1.4234 2.1345 H 1 <0> 0.0662 24 H7 2.9378 2.6308 -3.3139 H 1 <0> 0.1855 25 H8 -3.5545 2.6263 -7.2128 H 1 <0> 0.4185 26 H9 -2.1555 3.4064 -7.7199 H 1 <0> 0.4336 27 H10 3.3240 2.6932 -1.2645 H 1 <0> 0.3807 28 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 6 1 10 4 19 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 24 1 15 8 9 ar 16 9 17 1 17 9 10 ar 18 10 11 ar 19 10 12 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC34676245 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0175 1.4383 0.0099 C.3 1 <0> 0.0063 2 C2 1.4944 1.7690 -0.0027 C.3 1 <0> -0.0539 3 H1 1.6946 2.6417 -0.6243 H 1 <0> 0.1482 4 C3 2.0980 0.5202 -0.6168 C.2 1 <0> 0.3244 5 O1 3.3506 0.4100 -1.1143 O.3 1 <0> -0.6720 6 N1 1.2229 -0.4098 -0.5844 N.2 1 <0> -0.4086 7 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2210 8 N2 1.9943 1.9778 1.3627 N.4 1 <0> -0.6135 9 H2 -0.4929 1.8177 0.9144 H 1 <0> 0.0984 10 H3 -0.5101 1.8273 -0.8812 H 1 <0> 0.0986 11 H4 1.8492 1.1399 1.9058 H 1 <0> 0.4327 12 H5 2.9799 2.1917 1.3311 H 1 <0> 0.4373 13 H6 1.4971 2.7453 1.7892 H 1 <0> 0.4230 @BOND 1 1 7 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 2 10 6 7 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE ZINC04096817 63 67 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 3.7051 2.9801 -1.2734 C.3 1 <0> -0.1367 2 C2 3.0142 3.8816 -0.2482 C.3 1 <0> -0.0592 3 C3 3.6553 3.6903 1.1103 C.3 1 <0> -0.1007 4 C4 3.5845 2.1856 1.4347 C.3 1 <0> -0.1173 5 C5 2.1418 1.7016 1.4228 C.3 1 <0> -0.0337 6 H1 1.5953 2.2577 2.1845 H 1 <0> 0.0709 7 C6 2.0374 0.2414 1.7541 C.ar 1 <0> -0.1059 8 C7 2.9191 -0.2856 2.6883 C.ar 1 <0> -0.0806 9 C8 2.8498 -1.6143 3.0485 C.ar 1 <0> -0.1767 10 C9 1.8904 -2.4334 2.4704 C.ar 1 <0> 0.1331 11 C10 1.0159 -1.9098 1.5342 C.ar 1 <0> -0.1543 12 C11 1.0886 -0.5719 1.1697 C.ar 1 <0> -0.0447 13 C12 0.1108 -0.0751 0.1377 C.3 1 <0> -0.0771 14 C13 0.0504 1.4518 0.1204 C.3 1 <0> -0.1106 15 C14 1.4817 1.9859 0.0675 C.3 1 <0> -0.0764 16 H2 2.0342 1.4806 -0.7246 H 1 <0> 0.0860 17 C15 1.5153 3.4869 -0.1340 C.3 1 <0> -0.0803 18 H3 1.0481 3.9950 0.7096 H 1 <0> 0.0766 19 C16 0.9602 3.9997 -1.4672 C.3 1 <0> -0.1119 20 C17 1.6620 5.3758 -1.6302 C.3 1 <0> -0.1554 21 C18 2.9620 5.3053 -0.7904 C.3 1 <0> 0.1104 22 H4 2.9205 6.0209 0.0308 H 1 <0> 0.0555 23 O1 4.1006 5.5636 -1.6143 O.3 1 <0> -0.5582 24 O2 1.8096 -3.7436 2.8222 O.3 1 <0> -0.3019 25 C19 2.7450 -4.2130 3.7951 C.3 1 <0> 0.2211 26 H5 2.6789 -3.5952 4.6907 H 1 <0> 0.0683 27 C20 2.4239 -5.6666 4.1524 C.3 1 <0> 0.0635 28 H6 2.4501 -6.2778 3.2503 H 1 <0> 0.0858 29 C21 3.4663 -6.1812 5.1499 C.3 1 <0> 0.1265 30 H7 3.4065 -5.6018 6.0712 H 1 <0> 0.0715 31 C22 4.8620 -6.0278 4.5377 C.3 1 <0> 0.1082 32 H8 4.9386 -6.6464 3.6436 H 1 <0> 0.0668 33 C23 5.0890 -4.5603 4.1655 C.3 1 <0> 0.0228 34 H9 5.0537 -3.9470 5.0659 H 1 <0> 0.0732 35 O3 4.0679 -4.1365 3.2600 O.3 1 <0> -0.3576 36 C24 6.4370 -4.4111 3.5084 C.2 1 <0> 0.4753 37 O4 6.5107 -4.0720 2.3511 O.co2 1 <0> -0.5988 38 O5 5.8478 -6.4375 5.4877 O.3 1 <0> -0.5544 39 O6 3.2181 -7.5593 5.4349 O.3 1 <0> -0.5423 40 O7 1.1238 -5.7375 4.7412 O.3 1 <0> -0.5571 41 H10 3.1932 3.0615 -2.2322 H 1 <0> 0.0525 42 H11 4.7437 3.2903 -1.3885 H 1 <0> 0.0603 43 H12 3.6706 1.9463 -0.9297 H 1 <0> 0.0634 44 H13 4.6963 4.0117 1.0764 H 1 <0> 0.0669 45 H14 3.1143 4.2688 1.8591 H 1 <0> 0.0622 46 H15 4.0099 2.0227 2.4249 H 1 <0> 0.0653 47 H16 4.1589 1.6208 0.7004 H 1 <0> 0.0741 48 H17 3.6664 0.3519 3.1373 H 1 <0> 0.1245 49 H18 3.5389 -2.0159 3.7767 H 1 <0> 0.1304 50 H19 0.2699 -2.5474 1.0833 H 1 <0> 0.1254 51 H20 -0.8797 -0.4689 0.3657 H 1 <0> 0.0733 52 H21 0.4188 -0.4313 -0.8453 H 1 <0> 0.0757 53 H22 -0.5002 1.7881 -0.7581 H 1 <0> 0.0677 54 H23 -0.4428 1.8106 1.0238 H 1 <0> 0.0637 55 H24 1.2327 3.3290 -2.2820 H 1 <0> 0.0715 56 H25 -0.1215 4.1226 -1.4129 H 1 <0> 0.0652 57 H26 1.0175 6.1711 -1.2559 H 1 <0> 0.0650 58 H27 1.9030 5.5510 -2.6786 H 1 <0> 0.0710 59 H28 4.1217 6.4553 -1.9878 H 1 <0> 0.3720 60 H29 6.7573 -6.3620 5.1681 H 1 <0> 0.4011 61 H30 2.3501 -7.7301 5.8255 H 1 <0> 0.3793 62 H31 0.4136 -5.4221 4.1656 H 1 <0> 0.3895 63 O8 7.5557 -4.6551 4.2088 O.co2 1 <0> -0.7436 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 48 1 21 9 10 ar 22 9 49 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 50 1 27 12 13 1 28 13 14 1 29 13 51 1 30 13 52 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 55 1 40 19 56 1 41 20 21 1 42 20 57 1 43 20 58 1 44 21 22 1 45 21 23 1 46 23 59 1 47 24 25 1 48 25 26 1 49 25 35 1 50 25 27 1 51 27 28 1 52 27 29 1 53 27 40 1 54 29 30 1 55 29 31 1 56 29 39 1 57 31 32 1 58 31 33 1 59 31 38 1 60 33 34 1 61 33 35 1 62 33 36 1 63 36 37 2 64 36 63 1 65 38 60 1 66 39 61 1 67 40 62 1 @MOLECULE ZINC12494942 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1777 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0683 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1806 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0693 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0802 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1371 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0653 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1262 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0576 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0830 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5338 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7330 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1496 14 O3 4.7163 -0.3578 2.4144 O.2 1 <0> -1.1896 15 O4 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.1973 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.1842 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7311 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.2113 19 O7 3.7364 3.1052 4.0706 O.2 1 <0> -1.0958 20 O8 1.6425 2.8948 5.4623 O.3 1 <0> -1.1188 21 O9 3.5834 1.2446 5.8461 O.3 1 <0> -0.8876 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5328 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7295 24 P3 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2179 25 O12 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1118 26 O13 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1062 27 O14 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8926 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7294 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2172 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1096 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1080 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8925 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0644 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0575 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3778 36 H8 3.9940 1.7733 6.5439 H 1 <0> 0.3909 37 H9 -0.2424 1.2490 4.5078 H 1 <0> 0.3675 38 H10 -5.5107 1.6724 1.4519 H 1 <0> 0.3922 39 H11 -2.3209 0.9185 -4.1816 H 1 <0> 0.3919 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 21 36 1 29 22 37 1 30 23 24 1 31 24 25 2 32 24 26 1 33 24 27 1 34 27 38 1 35 28 29 1 36 29 30 2 37 29 31 1 38 29 32 1 39 32 39 1 @MOLECULE ZINC00895265 19 18 0 0 0 SMALL USER_CHARGES 2,2-diureidoacetic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> 0.3480 2 C2 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4617 3 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6139 4 N1 -1.5748 2.4829 1.3572 N.am 1 <0> -0.7273 5 C3 -2.7910 2.3550 1.9239 C.2 1 <0> 0.6999 6 O2 -3.6845 1.7888 1.3243 O.2 1 <0> -0.5812 7 N2 -3.0167 2.8546 3.1551 N.am 1 <0> -0.8728 8 N3 -1.2835 3.0358 -0.9521 N.am 1 <0> -0.7248 9 C4 -2.3232 3.2429 -1.7843 C.2 1 <0> 0.6985 10 O3 -3.2993 2.5200 -1.7293 O.2 1 <0> -0.5850 11 N4 -2.2808 4.2512 -2.6776 N.am 1 <0> -0.8730 12 H1 -2.1325 1.2522 -0.2470 H 1 <0> 0.1266 13 H2 -0.8620 2.9345 1.8355 H 1 <0> 0.3948 14 H3 -2.3038 3.3063 3.6333 H 1 <0> 0.3929 15 H4 -3.8919 2.7626 3.5629 H 1 <0> 0.4086 16 H5 -0.5048 3.6125 -0.9959 H 1 <0> 0.3990 17 H6 -1.5021 4.8279 -2.7215 H 1 <0> 0.3933 18 H7 -3.0291 4.4002 -3.2766 H 1 <0> 0.4081 19 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7533 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 12 1 5 2 3 2 6 2 19 1 7 4 5 am 8 4 13 1 9 5 6 2 10 5 7 am 11 7 14 1 12 7 15 1 13 8 9 am 14 8 16 1 15 9 10 2 16 9 11 am 17 11 17 1 18 11 18 1 @MOLECULE ZINC04096983 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4112 0.5162 -1.3559 C.3 1 <0> -0.1544 2 C2 0.4357 -0.9930 -1.1057 C.3 1 <0> -0.1241 3 C3 1.0708 -1.2738 0.2576 C.3 1 <0> -0.1232 4 C4 1.0953 -2.7830 0.5077 C.3 1 <0> -0.1142 5 C5 1.7305 -3.0638 1.8711 C.3 1 <0> -0.1547 6 C6 1.7549 -4.5730 2.1212 C.3 1 <0> 0.1141 7 H1 2.2625 -5.0701 1.2946 H 1 <0> 0.0987 8 C7 2.5009 -4.8617 3.4254 C.3 1 <0> -0.1458 9 C8 2.6322 -6.3517 3.6098 C.2 1 <0> -0.0276 10 C9 3.8331 -6.8964 3.7941 C.2 1 <0> -0.2249 11 C10 5.1688 -6.1858 3.8543 C.3 1 <0> -0.0366 12 H2 5.3632 -5.6708 2.9135 H 1 <0> 0.1016 13 C11 6.2000 -7.2629 4.0802 C.2 1 <0> -0.0591 14 C12 5.6057 -8.4443 4.1489 C.2 1 <0> -0.2431 15 C13 4.1521 -8.3237 3.9908 C.2 1 <0> 0.4128 16 O1 3.3511 -9.2394 4.0148 O.2 1 <0> -0.4550 17 C14 5.1835 -5.1878 5.0139 C.3 1 <0> -0.0899 18 C15 6.4699 -4.4034 4.9853 C.2 1 <0> -0.1834 19 C16 6.4393 -3.0939 5.0084 C.2 1 <0> -0.1310 20 C17 5.1346 -2.3746 5.2349 C.3 1 <0> -0.1064 21 C18 5.2874 -1.3961 6.4011 C.3 1 <0> -0.0868 22 C19 3.9628 -0.6658 6.6310 C.3 1 <0> -0.1826 23 C20 4.1134 0.2980 7.7797 C.2 1 <0> 0.4872 24 O2 5.1812 0.3921 8.3606 O.co2 1 <0> -0.6991 25 O3 3.1674 0.9837 8.1282 O.co2 1 <0> -0.7086 26 O4 0.4156 -5.0611 2.2204 O.3 1 <0> -0.5606 27 H3 1.4301 0.9031 -1.3431 H 1 <0> 0.0537 28 H4 -0.0413 0.7162 -2.3271 H 1 <0> 0.0514 29 H5 -0.1727 1.0044 -0.5756 H 1 <0> 0.0544 30 H6 -0.5833 -1.3800 -1.1185 H 1 <0> 0.0596 31 H7 1.0195 -1.4813 -1.8860 H 1 <0> 0.0587 32 H8 2.0897 -0.8868 0.2703 H 1 <0> 0.0615 33 H9 0.4870 -0.7856 1.0379 H 1 <0> 0.0627 34 H10 0.0764 -3.1700 0.4950 H 1 <0> 0.0673 35 H11 1.6791 -3.2712 -0.2726 H 1 <0> 0.0588 36 H12 2.7494 -2.6768 1.8838 H 1 <0> 0.0748 37 H13 1.1466 -2.5756 2.6514 H 1 <0> 0.0708 38 H14 3.4929 -4.4119 3.3839 H 1 <0> 0.0938 39 H15 1.9454 -4.4396 4.2629 H 1 <0> 0.0927 40 H16 1.7523 -6.9776 3.5923 H 1 <0> 0.1317 41 H17 7.2630 -7.0959 4.1721 H 1 <0> 0.1484 42 H18 6.1250 -9.3782 4.3056 H 1 <0> 0.1416 43 H19 4.3394 -4.5051 4.9165 H 1 <0> 0.0914 44 H20 5.1076 -5.7269 5.9582 H 1 <0> 0.0719 45 H21 7.4171 -4.9208 4.9458 H 1 <0> 0.1071 46 H22 7.3491 -2.5299 4.8651 H 1 <0> 0.1089 47 H23 4.8610 -1.8259 4.3337 H 1 <0> 0.0648 48 H24 4.3556 -3.1002 5.4691 H 1 <0> 0.0682 49 H25 5.5610 -1.9448 7.3023 H 1 <0> 0.0592 50 H26 6.0664 -0.6706 6.1669 H 1 <0> 0.0593 51 H27 3.6892 -0.1171 5.7298 H 1 <0> 0.0546 52 H28 3.1838 -1.3913 6.8653 H 1 <0> 0.0538 53 H29 -0.0967 -4.6615 2.9366 H 1 <0> 0.3759 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 1 21 8 38 1 22 8 39 1 23 9 10 2 24 9 40 1 25 10 15 1 26 10 11 1 27 11 12 1 28 11 13 1 29 11 17 1 30 13 14 2 31 13 41 1 32 14 15 1 33 14 42 1 34 15 16 2 35 17 18 1 36 17 43 1 37 17 44 1 38 18 19 2 39 18 45 1 40 19 20 1 41 19 46 1 42 20 21 1 43 20 47 1 44 20 48 1 45 21 22 1 46 21 49 1 47 21 50 1 48 22 23 1 49 22 51 1 50 22 52 1 51 23 24 2 52 23 25 1 53 26 53 1 @MOLECULE ZINC22066975 13 13 0 0 0 SMALL USER_CHARGES (4S)-2-thioxothiazolidine-4-carboxylic acid @ATOM 1 C1 -1.6448 2.4108 -1.4156 C.3 1 <0> -0.0746 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0609 3 H1 -1.3191 2.8035 0.6999 H 1 <0> 0.1119 4 N1 -2.3431 1.0704 0.5697 N.pl3 1 <0> -0.6222 5 C3 -3.4289 0.7413 -0.1443 C.2 1 <0> 0.3651 6 S1 -4.7205 -0.2699 0.3459 S.2 1 <0> -0.5415 7 S2 -3.2489 1.5730 -1.7091 S.3 1 <0> -0.1151 8 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4640 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6071 10 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7370 11 H2 -0.9116 2.0708 -2.1618 H 1 <0> 0.1227 12 H3 -1.7783 3.4992 -1.5022 H 1 <0> 0.1235 13 H4 -2.2297 0.6692 1.5876 H 1 <0> 0.4495 @BOND 1 1 7 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 13 1 10 5 6 2 11 5 7 1 12 8 9 2 13 8 10 1 @MOLECULE ZINC13509110 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1178 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6089 3 C2 0.0061 -0.7190 -1.2156 C.2 1 <0> -0.0349 4 C3 -0.3016 -2.0492 -1.2328 C.2 1 <0> 0.3324 5 N2 -0.2954 -2.7192 -2.4289 N.pl3 1 <0> -0.6354 6 H1 -0.5149 -3.6636 -2.4570 H 1 <0> 0.4101 7 C4 0.0183 -2.0589 -3.5767 C.2 1 <0> 0.6556 8 N3 0.3193 -0.7782 -3.5709 N.2 1 <0> -0.6290 9 C5 0.3261 -0.0737 -2.4272 C.2 1 <0> 0.5410 10 O1 0.6080 1.1166 -2.4370 O.2 1 <0> -0.5221 11 N4 0.0213 -2.7434 -4.7651 N.pl3 1 <0> -0.8256 12 N5 -0.6106 -2.7089 -0.0600 N.pl3 1 <0> -0.7331 13 C6 -0.9777 -1.9246 1.1281 C.3 1 <0> 0.1304 14 C7 0.0244 -0.7630 1.2629 C.3 1 <0> 0.1270 15 H2 -0.2700 -0.1151 2.0885 H 1 <0> 0.1020 16 C8 1.4303 -1.3130 1.5112 C.3 1 <0> 0.1185 17 N6 2.3977 -0.2133 1.4786 N.pl3 1 <0> -0.7376 18 C9 3.7493 -0.4702 1.6799 C.ar 1 <0> 0.2271 19 C10 4.1824 -1.7737 1.9067 C.ar 1 <0> -0.2105 20 C11 5.5194 -2.0312 2.1062 C.ar 1 <0> -0.0180 21 C12 6.4431 -0.9821 2.0811 C.ar 1 <0> -0.1685 22 C13 6.0050 0.3257 1.8531 C.ar 1 <0> -0.0344 23 C14 4.6674 0.5759 1.6486 C.ar 1 <0> -0.2000 24 C15 7.8770 -1.2546 2.2951 C.2 1 <0> 0.5506 25 O2 8.2566 -2.3926 2.4937 O.2 1 <0> -0.5622 26 N7 8.7663 -0.2422 2.2706 N.am 1 <0> -0.6791 27 C16 10.1903 -0.5128 2.4832 C.3 1 <0> 0.0747 28 H3 10.4464 -1.4770 2.0442 H 1 <0> 0.0765 29 C17 11.0228 0.5866 1.8204 C.3 1 <0> -0.0821 30 C18 10.8227 0.5340 0.3044 C.3 1 <0> -0.1771 31 C19 11.6427 1.6168 -0.3484 C.2 1 <0> 0.4912 32 O3 12.3240 2.3615 0.3355 O.co2 1 <0> -0.6981 33 O4 11.6248 1.7481 -1.5604 O.co2 1 <0> -0.7197 34 C20 10.4811 -0.5408 3.9616 C.2 1 <0> 0.4986 35 O5 11.3792 -1.2435 4.3930 O.co2 1 <0> -0.7031 36 O6 9.8183 0.1393 4.7262 O.co2 1 <0> -0.6990 37 H4 1.0048 1.8381 0.0023 H 1 <0> 0.0440 38 H5 -0.5450 1.8219 -0.8730 H 1 <0> 0.0773 39 H6 -0.5280 1.8123 0.9069 H 1 <0> 0.0507 40 H7 -0.1987 -3.6880 -4.7813 H 1 <0> 0.4087 41 H8 0.2434 -2.2830 -5.5895 H 1 <0> 0.4304 42 H9 -0.5861 -3.6778 -0.0204 H 1 <0> 0.4010 43 H10 -1.9875 -1.5311 1.0114 H 1 <0> 0.0732 44 H11 -0.9287 -2.5561 2.0151 H 1 <0> 0.0974 45 H12 1.4638 -1.7976 2.4870 H 1 <0> 0.0635 46 H13 1.6787 -2.0385 0.7366 H 1 <0> 0.0589 47 H14 2.0953 0.6940 1.3166 H 1 <0> 0.3982 48 H15 3.4683 -2.5837 1.9264 H 1 <0> 0.1158 49 H16 5.8547 -3.0426 2.2825 H 1 <0> 0.1307 50 H17 6.7162 1.1383 1.8335 H 1 <0> 0.1287 51 H18 4.3289 1.5854 1.4678 H 1 <0> 0.1211 52 H19 8.4635 0.6656 2.1122 H 1 <0> 0.3904 53 H20 10.7046 1.5593 2.1953 H 1 <0> 0.0597 54 H21 12.0768 0.4345 2.0532 H 1 <0> 0.0715 55 H22 11.1410 -0.4388 -0.0705 H 1 <0> 0.0522 56 H23 9.7688 0.6860 0.0716 H 1 <0> 0.0517 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 14 1 6 2 3 1 7 3 9 1 8 3 4 2 9 4 5 1 10 4 12 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 11 1 15 8 9 1 16 9 10 2 17 11 40 1 18 11 41 1 19 12 13 1 20 12 42 1 21 13 14 1 22 13 43 1 23 13 44 1 24 14 15 1 25 14 16 1 26 16 17 1 27 16 45 1 28 16 46 1 29 17 18 1 30 17 47 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 48 1 35 20 21 ar 36 20 49 1 37 21 22 ar 38 21 24 1 39 22 23 ar 40 22 50 1 41 23 51 1 42 24 25 2 43 24 26 am 44 26 27 1 45 26 52 1 46 27 28 1 47 27 29 1 48 27 34 1 49 29 30 1 50 29 53 1 51 29 54 1 52 30 31 1 53 30 55 1 54 30 56 1 55 31 32 2 56 31 33 1 57 34 35 2 58 34 36 1 @MOLECULE ZINC13513592 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2921 1.5279 -0.1445 C.3 1 <0> -0.1455 2 C2 -0.2968 -0.0019 -0.1664 C.3 1 <0> -0.0261 3 C3 -1.7413 -0.4315 -0.2470 C.3 1 <0> -0.1058 4 C4 -1.9840 -1.7829 0.4242 C.3 1 <0> -0.1685 5 C5 -1.4774 -1.6831 1.8507 C.2 1 <0> 0.3887 6 O1 -2.1690 -1.9860 2.8004 O.2 1 <0> -0.4583 7 C6 -0.0997 -1.1985 2.0148 C.2 1 <0> -0.2454 8 C7 0.4405 -0.4516 1.0560 C.2 1 <0> -0.0197 9 C8 1.8974 -0.0400 1.1858 C.3 1 <0> -0.0967 10 C9 2.6177 -0.4650 -0.0988 C.3 1 <0> -0.1124 11 C10 1.9108 0.1339 -1.3148 C.3 1 <0> -0.0806 12 H1 1.8768 1.2193 -1.2212 H 1 <0> 0.1012 13 C11 0.4802 -0.4220 -1.4147 C.3 1 <0> -0.0562 14 H2 0.5202 -1.5102 -1.4637 H 1 <0> 0.0782 15 C12 -0.2356 0.0950 -2.6591 C.3 1 <0> 0.1108 16 H3 -1.2081 -0.3911 -2.7377 H 1 <0> 0.0571 17 C13 0.5713 -0.1879 -3.9362 C.3 1 <0> -0.1361 18 C14 1.9302 0.4632 -3.7628 C.3 1 <0> -0.0434 19 C15 2.6490 -0.2463 -2.5852 C.3 1 <0> -0.0854 20 H4 2.6212 -1.3262 -2.7305 H 1 <0> 0.0717 21 C16 4.0802 0.2869 -2.7113 C.3 1 <0> -0.1135 22 C17 4.3256 0.2642 -4.2446 C.3 1 <0> -0.1228 23 C18 2.9136 0.3010 -4.9173 C.3 1 <0> -0.1062 24 H5 2.7040 -0.6174 -5.4657 H 1 <0> 0.0784 25 C19 2.8352 1.5084 -5.8538 C.3 1 <0> 0.0481 26 H6 3.0822 2.4142 -5.3002 H 1 <0> 0.1342 27 C20 3.8129 1.3297 -6.9866 C.2 1 <0> 0.3082 28 O2 3.4167 1.2992 -8.1270 O.2 1 <0> -0.4467 29 O3 1.5112 1.6178 -6.3801 O.3 1 <0> -0.5390 30 C21 1.7559 1.9474 -3.4347 C.3 1 <0> -0.1559 31 O4 -0.4284 1.5054 -2.5339 O.3 1 <0> -0.5439 32 H7 0.6852 1.8928 -0.4605 H 1 <0> 0.0681 33 H8 -1.0572 1.9034 -0.8239 H 1 <0> 0.0923 34 H9 -0.5008 1.8774 0.8667 H 1 <0> 0.0383 35 H10 -2.3613 0.3212 0.2401 H 1 <0> 0.0714 36 H11 -2.0313 -0.5007 -1.2955 H 1 <0> 0.0845 37 H12 -3.0502 -2.0093 0.4252 H 1 <0> 0.0908 38 H13 -1.4398 -2.5632 -0.1078 H 1 <0> 0.0965 39 H14 0.4699 -1.4560 2.8955 H 1 <0> 0.1346 40 H15 1.9665 1.0409 1.3078 H 1 <0> 0.0830 41 H16 2.3473 -0.5391 2.0440 H 1 <0> 0.0764 42 H17 3.6487 -0.1123 -0.0694 H 1 <0> 0.0715 43 H18 2.6106 -1.5523 -0.1751 H 1 <0> 0.0634 44 H19 0.6893 -1.2632 -4.0699 H 1 <0> 0.0673 45 H20 0.0620 0.2406 -4.7994 H 1 <0> 0.0753 46 H21 4.1484 1.3037 -2.3247 H 1 <0> 0.0714 47 H22 4.7829 -0.3698 -2.1984 H 1 <0> 0.0671 48 H23 4.9233 1.1263 -4.5406 H 1 <0> 0.0705 49 H24 4.8321 -0.6582 -4.5289 H 1 <0> 0.0680 50 H25 4.8679 1.2289 -6.7786 H 1 <0> 0.0977 51 H26 1.2238 0.8453 -6.8858 H 1 <0> 0.3763 52 H27 1.3405 2.0515 -2.4323 H 1 <0> 0.1005 53 H28 2.7243 2.4457 -3.4802 H 1 <0> 0.0368 54 H29 1.0789 2.4022 -4.1577 H 1 <0> 0.0617 55 H30 -0.8788 1.9093 -3.2883 H 1 <0> 0.3683 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 39 1 18 8 9 1 19 9 10 1 20 9 40 1 21 9 41 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 44 1 35 17 45 1 36 18 23 1 37 18 19 1 38 18 30 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 25 26 1 50 25 27 1 51 25 29 1 52 27 28 2 53 27 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 @MOLECULE ZINC01464311 13 12 0 0 0 SMALL USER_CHARGES 2-ureidoacetic acid @ATOM 1 C1 -1.2947 2.0587 0.0194 C.3 1 <0> 0.0938 2 C2 -1.0395 3.5439 0.0262 C.2 1 <0> 0.4595 3 O1 0.0941 3.9621 0.0231 O.co2 1 <0> -0.6371 4 N1 -0.0162 1.3436 0.0094 N.am 1 <0> -0.7226 5 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6980 6 O2 -1.0425 -0.6263 0.0086 O.2 1 <0> -0.6100 7 N2 1.1783 -0.6620 -0.0127 N.am 1 <0> -0.8736 8 H1 -1.8669 1.7925 -0.8694 H 1 <0> 0.0711 9 H2 -1.8585 1.7828 0.9106 H 1 <0> 0.0715 10 H3 0.8172 1.8399 0.0041 H 1 <0> 0.4036 11 H4 2.0116 -0.1656 -0.0180 H 1 <0> 0.3949 12 H5 1.1914 -1.6319 -0.0181 H 1 <0> 0.4081 13 O3 -2.0715 4.4022 0.0358 O.co2 1 <0> -0.7574 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 13 1 7 4 5 am 8 4 10 1 9 5 6 2 10 5 7 am 11 7 11 1 12 7 12 1 @MOLECULE ZINC04096986 59 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1536 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1260 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1205 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1178 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1443 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> 0.1353 7 H1 1.9538 -4.4298 1.5268 H 1 <0> 0.1071 8 C7 2.3563 -4.5748 3.6176 C.2 1 <0> -0.1902 9 C8 1.8444 -5.4185 4.4792 C.2 1 <0> -0.1363 10 C9 2.6772 -5.9159 5.6325 C.3 1 <0> -0.0502 11 H2 3.6702 -5.4671 5.6063 H 1 <0> 0.0909 12 C10 1.9778 -5.6064 6.9794 C.3 1 <0> 0.1093 13 H3 0.8998 -5.7448 6.8956 H 1 <0> 0.0668 14 C11 2.5938 -6.6589 7.9342 C.3 1 <0> -0.1935 15 C12 2.7232 -7.9275 7.0661 C.3 1 <0> 0.1149 16 H4 1.8591 -8.5741 7.2186 H 1 <0> 0.0635 17 C13 2.7792 -7.4548 5.6006 C.3 1 <0> -0.0660 18 H5 1.9420 -7.8730 5.0416 H 1 <0> 0.0897 19 C14 4.1021 -7.8792 4.9598 C.3 1 <0> -0.1518 20 C15 4.1356 -9.3796 4.8231 C.2 1 <0> 0.3704 21 O1 3.1980 -10.0413 5.1993 O.2 1 <0> -0.4543 22 C16 5.3390 -10.0544 4.2168 C.3 1 <0> -0.1696 23 C17 5.1181 -11.5682 4.1956 C.3 1 <0> -0.1090 24 C18 6.3399 -12.2533 3.5801 C.3 1 <0> -0.0929 25 C19 6.1191 -13.7671 3.5589 C.3 1 <0> -0.1834 26 C20 7.3225 -14.4419 2.9526 C.2 1 <0> 0.4880 27 O2 8.2691 -13.7739 2.5728 O.co2 1 <0> -0.7006 28 O3 7.3496 -15.6558 2.8420 O.co2 1 <0> -0.7097 29 O4 3.9233 -8.6282 7.3990 O.3 1 <0> -0.5552 30 O5 2.2837 -4.2805 7.4159 O.3 1 <0> -0.5595 31 O6 0.1892 -4.5726 2.5918 O.3 1 <0> -0.5574 32 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0530 33 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0527 34 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0526 35 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.0606 36 H10 0.5123 -0.3556 -0.8948 H 1 <0> 0.0608 37 H11 1.7647 -0.1336 1.2338 H 1 <0> 0.0601 38 H12 0.2319 -0.1594 2.1383 H 1 <0> 0.0594 39 H13 -0.2598 -2.4180 1.2409 H 1 <0> 0.0678 40 H14 1.2730 -2.3923 0.3363 H 1 <0> 0.0616 41 H15 2.5254 -2.1703 2.4649 H 1 <0> 0.0722 42 H16 0.9926 -2.1961 3.3695 H 1 <0> 0.0655 43 H17 3.3751 -4.2358 3.7337 H 1 <0> 0.1160 44 H18 0.8256 -5.7575 4.3630 H 1 <0> 0.1176 45 H19 3.5742 -6.3321 8.2807 H 1 <0> 0.0864 46 H20 1.9306 -6.8413 8.7798 H 1 <0> 0.0698 47 H21 4.1915 -7.4225 3.9741 H 1 <0> 0.0904 48 H22 4.9312 -7.5531 5.5878 H 1 <0> 0.1031 49 H23 5.4830 -9.6939 3.1983 H 1 <0> 0.0920 50 H24 6.2227 -9.8245 4.8120 H 1 <0> 0.0946 51 H25 4.9741 -11.9287 5.2141 H 1 <0> 0.0600 52 H26 4.2344 -11.7982 3.6004 H 1 <0> 0.0583 53 H27 6.4840 -11.8928 2.5616 H 1 <0> 0.0577 54 H28 7.2237 -12.0233 4.1753 H 1 <0> 0.0580 55 H29 5.9751 -14.1276 4.5774 H 1 <0> 0.0547 56 H30 5.2354 -13.9970 2.9637 H 1 <0> 0.0547 57 H31 3.9590 -8.9335 8.3159 H 1 <0> 0.3762 58 H32 1.8696 -4.0374 8.2553 H 1 <0> 0.3774 59 H33 -0.2563 -4.2977 3.4048 H 1 <0> 0.3726 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 8 1 19 6 31 1 20 8 9 2 21 8 43 1 22 9 10 1 23 9 44 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 30 1 30 14 15 1 31 14 45 1 32 14 46 1 33 15 16 1 34 15 17 1 35 15 29 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 47 1 40 19 48 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 49 1 45 22 50 1 46 23 24 1 47 23 51 1 48 23 52 1 49 24 25 1 50 24 53 1 51 24 54 1 52 25 26 1 53 25 55 1 54 25 56 1 55 26 27 2 56 26 28 1 57 29 57 1 58 30 58 1 59 31 59 1 @MOLECULE ZINC04096827 53 54 0 0 0 SMALL USER_CHARGES 2-amino-6-[5-(3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl)pentanoylamino]hexanoic acid @ATOM 1 C1 1.4241 -0.6049 -0.0149 C.3 1 <0> -0.0793 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1217 3 H1 -0.5570 -0.3904 0.8543 H 1 <0> 0.1070 4 C3 -0.0187 1.5274 0.0104 C.3 1 <0> 0.1219 5 H2 -0.5879 1.8890 0.8668 H 1 <0> 0.1071 6 C4 1.3865 2.1667 0.0005 C.3 1 <0> -0.0413 7 H3 1.7106 2.4151 1.0111 H 1 <0> 0.1124 8 S1 2.4045 0.7983 -0.7044 S.3 1 <0> -0.2766 9 C5 1.4224 3.4002 -0.9041 C.3 1 <0> -0.1018 10 C6 2.7905 4.0758 -0.7912 C.3 1 <0> -0.1191 11 C7 2.8263 5.3092 -1.6958 C.3 1 <0> -0.1036 12 C8 4.1944 5.9848 -1.5829 C.3 1 <0> -0.1411 13 C9 4.2298 7.1997 -2.4739 C.2 1 <0> 0.5118 14 O1 3.2566 7.4961 -3.1341 O.2 1 <0> -0.5382 15 N1 5.3429 7.9570 -2.5370 N.am 1 <0> -0.7362 16 C10 5.3773 9.1380 -3.4031 C.3 1 <0> 0.1176 17 C11 6.7454 9.8136 -3.2902 C.3 1 <0> -0.1332 18 C12 6.7813 11.0471 -4.1948 C.3 1 <0> -0.1278 19 C13 8.1494 11.7227 -4.0819 C.3 1 <0> -0.1257 20 C14 8.1852 12.9561 -4.9865 C.3 1 <0> -0.0175 21 H4 7.3534 13.6145 -4.7362 H 1 <0> 0.1389 22 C15 9.4856 13.6902 -4.7835 C.2 1 <0> 0.4526 23 O2 10.3894 13.5476 -5.5726 O.co2 1 <0> -0.6170 24 N2 -0.7172 1.8821 -1.2352 N.am 1 <0> -0.7292 25 C16 -1.0573 0.7578 -1.8803 C.2 1 <0> 0.7041 26 O3 -1.6485 0.7556 -2.9428 O.2 1 <0> -0.5809 27 N3 -0.6868 -0.3639 -1.2475 N.am 1 <0> -0.7322 28 H5 1.7550 -0.8555 0.9930 H 1 <0> 0.1067 29 H6 1.4733 -1.4754 -0.6690 H 1 <0> 0.1168 30 H7 1.2504 3.0982 -1.9372 H 1 <0> 0.0824 31 H8 0.6452 4.0996 -0.5958 H 1 <0> 0.0795 32 H9 2.9624 4.3777 0.2419 H 1 <0> 0.0666 33 H10 3.5676 3.3764 -1.0995 H 1 <0> 0.0690 34 H11 2.6544 5.0073 -2.7289 H 1 <0> 0.0712 35 H12 2.0492 6.0086 -1.3875 H 1 <0> 0.0711 36 H13 4.3664 6.2868 -0.5498 H 1 <0> 0.0949 37 H14 4.9716 5.2855 -1.8912 H 1 <0> 0.0945 38 H15 6.1213 7.7200 -2.0089 H 1 <0> 0.4025 39 H16 5.2053 8.8361 -4.4362 H 1 <0> 0.0658 40 H17 4.6001 9.8374 -3.0948 H 1 <0> 0.0686 41 H18 6.9174 10.1156 -2.2571 H 1 <0> 0.0789 42 H19 7.5225 9.1142 -3.5985 H 1 <0> 0.0743 43 H20 6.6093 10.7451 -5.2279 H 1 <0> 0.0587 44 H21 6.0041 11.7465 -3.8865 H 1 <0> 0.0803 45 H22 8.3214 12.0246 -3.0488 H 1 <0> 0.1128 46 H23 8.9265 11.0233 -4.3902 H 1 <0> 0.0838 47 H24 8.8335 11.9258 -6.6468 H 1 <0> 0.4341 48 H25 7.1815 12.0996 -6.5667 H 1 <0> 0.4188 49 H26 -0.9020 2.7842 -1.5400 H 1 <0> 0.4330 50 H27 -0.8469 -1.2673 -1.5623 H 1 <0> 0.4325 51 O4 9.6398 14.5026 -3.7262 O.co2 1 <0> -0.7019 52 N4 8.0750 12.5600 -6.4015 N.4 1 <0> -0.6266 53 H28 8.1345 13.3977 -6.9921 H 1 <0> 0.4369 @BOND 1 1 8 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 27 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 24 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 30 1 16 9 31 1 17 10 11 1 18 10 32 1 19 10 33 1 20 11 12 1 21 11 34 1 22 11 35 1 23 12 13 1 24 12 36 1 25 12 37 1 26 13 14 2 27 13 15 am 28 15 16 1 29 15 38 1 30 16 17 1 31 16 39 1 32 16 40 1 33 17 18 1 34 17 41 1 35 17 42 1 36 18 19 1 37 18 43 1 38 18 44 1 39 19 20 1 40 19 45 1 41 19 46 1 42 20 21 1 43 20 22 1 44 20 52 1 45 22 23 2 46 22 51 1 47 24 25 am 48 24 49 1 49 25 26 2 50 25 27 am 51 27 50 1 52 47 52 1 53 48 52 1 54 52 53 1 @MOLECULE ZINC01666580 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.4933 2 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.2629 3 O1 0.7507 -0.4737 1.1148 O.2 1 <0> -0.8414 4 C2 0.8734 -0.4227 -1.5329 C.3 1 <0> -0.4751 5 C3 0.9658 -1.9439 -1.6683 C.3 1 <0> -0.1080 6 C4 1.7007 -2.2970 -2.9630 C.3 1 <0> -0.0446 7 H1 1.2046 -1.8150 -3.8054 H 1 <0> 0.1362 8 C5 1.6844 -3.7912 -3.1584 C.2 1 <0> 0.4869 9 O2 0.7718 -4.3157 -3.7735 O.co2 1 <0> -0.6344 10 O3 2.5840 -4.4756 -2.7012 O.co2 1 <0> -0.6670 11 N1 3.0907 -1.8291 -2.8802 N.4 1 <0> -0.6156 12 H2 1.0001 2.1870 0.0043 H 1 <0> 0.0788 13 H3 -0.5497 2.1708 -0.8711 H 1 <0> 0.1152 14 H4 -0.5327 2.1613 0.9088 H 1 <0> 0.1104 15 H5 0.3274 -0.0147 -2.3835 H 1 <0> 0.1298 16 H6 1.8772 0.0015 -1.5082 H 1 <0> 0.0756 17 H7 1.5118 -2.3519 -0.8177 H 1 <0> 0.0888 18 H8 -0.0380 -2.3681 -1.6931 H 1 <0> 0.1192 19 H9 3.5499 -2.2752 -2.1004 H 1 <0> 0.4334 20 H10 3.5754 -2.0619 -3.7340 H 1 <0> 0.4312 21 H11 3.1016 -0.8286 -2.7494 H 1 <0> 0.4111 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 15 1 9 4 16 1 10 5 6 1 11 5 17 1 12 5 18 1 13 6 7 1 14 6 8 1 15 6 11 1 16 8 9 2 17 8 10 1 18 11 19 1 19 11 20 1 20 11 21 1 @MOLECULE ZINC01666602 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4183 1.4591 -0.0221 C.3 1 <0> -0.1753 2 C2 0.2097 -0.0334 -0.0186 C.2 1 <0> 0.5082 3 O1 0.3218 -0.6590 1.0143 O.2 1 <0> -0.5454 4 N1 -0.1016 -0.6730 -1.1634 N.am 1 <0> -0.6268 5 C3 -0.4177 -2.1033 -1.1407 C.3 1 <0> 0.0811 6 C4 -0.1238 0.0620 -2.4305 C.3 1 <0> 0.0755 7 H1 1.4490 1.6812 -0.2984 H 1 <0> 0.0938 8 H2 -0.2581 1.9188 -0.7427 H 1 <0> 0.0839 9 H3 0.2149 1.8567 0.9721 H 1 <0> 0.0932 10 H4 -1.4889 -2.2363 -0.9890 H 1 <0> 0.0555 11 H5 -0.1262 -2.5550 -2.0889 H 1 <0> 0.0701 12 H6 0.1267 -2.5829 -0.3273 H 1 <0> 0.0777 13 H7 0.8838 0.1039 -2.8439 H 1 <0> 0.0590 14 H8 -0.7842 -0.4456 -3.1335 H 1 <0> 0.0748 15 H9 -0.4876 1.0747 -2.2567 H 1 <0> 0.0748 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE ZINC13436738 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3105 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2000 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5267 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7057 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5530 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6595 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4242 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5550 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5300 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2989 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1089 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> -0.1912 13 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0824 14 H3 6.3116 2.8605 0.9593 H 1 <0> 0.0816 15 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0837 16 H4 5.2100 4.4516 -0.2711 H 1 <0> 0.1005 17 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3446 18 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1458 19 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7662 20 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2917 21 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.1050 22 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1195 23 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0982 24 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.3456 25 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.1160 26 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.1410 27 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -1.1049 28 P3 -0.5245 10.9186 -1.7042 P.3 1 <0> 2.2213 29 O11 -1.5754 10.9894 -0.5445 O.2 1 <0> -1.1972 30 O12 -0.0712 12.3684 -2.0876 O.3 1 <0> -1.2119 31 O13 -1.1701 10.2261 -2.9525 O.3 1 <0> -1.2131 32 O14 5.4391 3.4472 2.7516 O.3 1 <0> -0.5363 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1788 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1998 35 H7 3.7751 1.6965 2.1205 H 1 <0> 0.0943 36 H8 5.0279 0.9021 1.1103 H 1 <0> 0.0993 37 H9 3.5619 5.0287 2.2345 H 1 <0> 0.0631 38 H10 5.1840 5.6939 1.9269 H 1 <0> 0.0714 39 H11 5.8440 2.7789 3.3212 H 1 <0> 0.3728 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 32 39 1 @MOLECULE ZINC71788334 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1688 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5035 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.4919 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7274 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1383 6 H1 -2.1585 -2.5359 0.0091 H 1 <0> 0.1001 7 C4 -0.4198 -2.6520 -1.2575 C.3 1 <0> -0.1184 8 C5 -1.2273 -2.2514 -2.4938 C.3 1 <0> -0.1330 9 C6 -0.5219 -2.7374 -3.7337 C.2 1 <0> 0.5099 10 O2 0.5237 -3.3444 -3.6379 O.2 1 <0> -0.5253 11 N2 -1.0530 -2.4974 -4.9489 N.am 1 <0> -0.8635 12 C7 -0.4071 -2.6578 1.2222 C.2 1 <0> 0.5042 13 O3 0.3501 -1.9224 1.8194 O.2 1 <0> -0.5159 14 N3 -0.5967 -3.9216 1.6505 N.am 1 <0> -0.6980 15 C8 0.1118 -4.4069 2.8373 C.3 1 <0> 0.0779 16 H2 0.2140 -3.5946 3.5570 H 1 <0> 0.0803 17 C9 -0.6796 -5.5529 3.4707 C.3 1 <0> -0.0922 18 C10 -2.0189 -5.0234 3.9872 C.3 1 <0> -0.1388 19 C11 -2.7984 -6.1522 4.6111 C.2 1 <0> 0.5139 20 O4 -2.3290 -7.2701 4.6398 O.2 1 <0> -0.5373 21 N4 -4.0173 -5.9194 5.1371 N.am 1 <0> -0.8635 22 C12 1.4790 -4.9004 2.4394 C.2 1 <0> 0.4888 23 O5 1.8291 -4.8512 1.2725 O.co2 1 <0> -0.6773 24 O6 2.2351 -5.3487 3.2843 O.co2 1 <0> -0.7006 25 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0882 26 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0795 27 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0823 28 H6 -2.0023 -0.2203 0.0200 H 1 <0> 0.3973 29 H7 0.5723 -2.2036 -1.3105 H 1 <0> 0.1027 30 H8 -0.3265 -3.7374 -1.2206 H 1 <0> 0.0885 31 H9 -2.2193 -2.6998 -2.4408 H 1 <0> 0.0909 32 H10 -1.3206 -1.1660 -2.5307 H 1 <0> 0.0905 33 H11 -1.8892 -2.0119 -5.0255 H 1 <0> 0.3977 34 H12 -0.5990 -2.8103 -5.7470 H 1 <0> 0.3983 35 H13 -1.2023 -4.5098 1.1728 H 1 <0> 0.3862 36 H14 -0.8583 -6.3270 2.7245 H 1 <0> 0.0676 37 H15 -0.1105 -5.9725 4.3003 H 1 <0> 0.0892 38 H16 -1.8401 -4.2493 4.7335 H 1 <0> 0.0920 39 H17 -2.5880 -4.6038 3.1576 H 1 <0> 0.0892 40 H18 -4.3927 -5.0253 5.1142 H 1 <0> 0.3988 41 H19 -4.5190 -6.6459 5.5387 H 1 <0> 0.3961 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 28 1 9 5 6 1 10 5 7 1 11 5 12 1 12 7 8 1 13 7 29 1 14 7 30 1 15 8 9 1 16 8 31 1 17 8 32 1 18 9 10 2 19 9 11 am 20 11 33 1 21 11 34 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 35 1 26 15 16 1 27 15 17 1 28 15 22 1 29 17 18 1 30 17 36 1 31 17 37 1 32 18 19 1 33 18 38 1 34 18 39 1 35 19 20 2 36 19 21 am 37 21 40 1 38 21 41 1 39 22 23 2 40 22 24 1 @MOLECULE ZINC13436741 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3145 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1959 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5272 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6933 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5107 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6605 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4270 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5559 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5366 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2953 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1244 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> -0.1918 13 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0822 14 H3 6.5730 1.5192 1.3614 H 1 <0> 0.0872 15 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0932 16 H4 6.2158 0.6434 -0.7666 H 1 <0> 0.1069 17 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3383 18 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1348 19 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7641 20 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2936 21 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1067 22 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1209 23 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0987 24 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.3469 25 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1169 26 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.1413 27 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -1.1052 28 P3 6.0056 1.6086 -9.4731 P.3 1 <0> 2.2216 29 O11 5.6447 3.0847 -9.8547 O.2 1 <0> -1.1976 30 O12 7.1613 1.0975 -10.3991 O.3 1 <0> -1.2118 31 O13 4.7448 0.6977 -9.6603 O.3 1 <0> -1.2133 32 O14 6.1543 3.5028 0.8880 O.3 1 <0> -0.5386 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1697 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1810 35 H7 4.1155 2.4978 2.0773 H 1 <0> 0.0909 36 H8 4.2882 0.7817 1.5734 H 1 <0> 0.1003 37 H9 6.1480 3.5966 -1.5403 H 1 <0> 0.0629 38 H10 7.6330 2.6953 -1.1521 H 1 <0> 0.0608 39 H11 6.1088 3.8548 1.7875 H 1 <0> 0.3710 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 32 39 1 @MOLECULE ZINC12493681 40 39 0 0 0 SMALL USER_CHARGES [(2S)-4-hydroxy-2-[(2R)-2-methylbutanoyl]oxy-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 1.2383 -0.9372 1.7881 C.3 1 <0> -0.1540 2 C2 0.7935 -0.2795 0.4802 C.3 1 <0> -0.1099 3 C3 -0.6070 0.3109 0.6568 C.3 1 <0> -0.0835 4 H1 -1.2873 -0.4659 1.0061 H 1 <0> 0.1124 5 C4 -0.5570 1.4443 1.6834 C.3 1 <0> -0.1486 6 C5 -1.0951 0.8498 -0.6631 C.2 1 <0> 0.4772 7 O1 -0.3947 0.7700 -1.6444 O.2 1 <0> -0.4723 8 O2 -2.3079 1.4186 -0.7487 O.3 1 <0> -0.3584 9 C6 -2.7683 1.7933 -2.0738 C.3 1 <0> 0.0783 10 H2 -1.9435 1.7109 -2.7817 H 1 <0> 0.1126 11 C7 -3.9031 0.8607 -2.5021 C.3 1 <0> -0.1719 12 C8 -3.3728 -0.5425 -2.6463 C.2 1 <0> 0.4569 13 O3 -2.2069 -0.7731 -2.4288 O.co2 1 <0> -0.6233 14 C9 -3.2762 3.2363 -2.0482 C.3 1 <0> -0.0127 15 N1 -2.1350 4.1553 -1.9427 N.4 1 <0> -0.2696 16 C10 -1.3458 4.1001 -3.1805 C.3 1 <0> -0.0550 17 C11 -2.6261 5.5241 -1.7357 C.3 1 <0> -0.0429 18 C12 -1.2918 3.7605 -0.8064 C.3 1 <0> -0.0573 19 H3 0.5398 -1.7315 2.0513 H 1 <0> 0.0588 20 H4 2.2360 -1.3577 1.6623 H 1 <0> 0.0608 21 H5 1.2561 -0.1910 2.5824 H 1 <0> 0.0564 22 H6 0.7757 -1.0257 -0.3141 H 1 <0> 0.0801 23 H7 1.4920 0.5148 0.2170 H 1 <0> 0.0664 24 H8 0.1233 2.2210 1.3342 H 1 <0> 0.0552 25 H9 -1.5547 1.8648 1.8092 H 1 <0> 0.0651 26 H10 -0.2040 1.0544 2.6381 H 1 <0> 0.0781 27 H11 -4.6901 0.8760 -1.7481 H 1 <0> 0.0859 28 H12 -4.3081 1.1960 -3.4569 H 1 <0> 0.0896 29 H13 -3.8264 3.4442 -2.9658 H 1 <0> 0.1438 30 H14 -3.9345 3.3745 -1.1905 H 1 <0> 0.1383 31 H15 -1.9293 4.5155 -4.0021 H 1 <0> 0.1231 32 H16 -0.4315 4.6799 -3.0546 H 1 <0> 0.1212 33 H17 -1.0912 3.0639 -3.4032 H 1 <0> 0.1272 34 H18 -3.2117 5.5651 -0.8172 H 1 <0> 0.1201 35 H19 -1.7793 6.2060 -1.6574 H 1 <0> 0.1192 36 H20 -3.2518 5.8171 -2.5788 H 1 <0> 0.1204 37 H21 -0.7931 2.8183 -1.0340 H 1 <0> 0.1207 38 H22 -0.5442 4.5323 -0.6233 H 1 <0> 0.1170 39 H23 -1.9124 3.6379 0.0813 H 1 <0> 0.1272 40 O4 -4.1958 -1.5363 -3.0163 O.co2 1 <0> -0.7526 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 24 1 12 5 25 1 13 5 26 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 27 1 22 11 28 1 23 12 13 2 24 12 40 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 17 1 30 15 18 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE ZINC00895803 22 22 0 0 0 SMALL USER_CHARGES 2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde @ATOM 1 C1 -4.6936 -1.8194 -0.6254 C.3 1 <0> 0.0234 2 O1 -4.6526 -1.1960 -1.9106 O.3 1 <0> -0.3065 3 C2 -3.8053 -0.1427 -2.0592 C.ar 1 <0> 0.1064 4 C3 -3.0306 0.2812 -0.9914 C.ar 1 <0> -0.1894 5 C4 -2.1695 1.3518 -1.1442 C.ar 1 <0> -0.0566 6 C5 -2.0830 2.0053 -2.3595 C.ar 1 <0> -0.1327 7 C6 -2.8490 1.5839 -3.4304 C.ar 1 <0> -0.1023 8 C7 -3.7141 0.5115 -3.2840 C.ar 1 <0> 0.0770 9 O2 -4.4720 0.0989 -4.3350 O.3 1 <0> -0.4860 10 C8 -1.3278 1.8115 0.0182 C.3 1 <0> -0.1414 11 C9 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3501 12 O3 1.0249 1.6938 0.0014 O.2 1 <0> -0.4544 13 H1 -5.4075 -2.6429 -0.6436 H 1 <0> 0.1032 14 H2 -3.7040 -2.2021 -0.3755 H 1 <0> 0.0574 15 H3 -5.0004 -1.0890 0.1231 H 1 <0> 0.0568 16 H4 -3.0998 -0.2246 -0.0396 H 1 <0> 0.1366 17 H5 -1.4124 2.8441 -2.4736 H 1 <0> 0.1318 18 H6 -2.7762 2.0933 -4.3799 H 1 <0> 0.1397 19 H7 -5.3347 0.5320 -4.3919 H 1 <0> 0.3888 20 H8 -1.8092 1.6219 0.8739 H 1 <0> 0.0988 21 H9 -1.1455 2.8828 -0.0664 H 1 <0> 0.0999 22 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0994 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 18 1 16 8 9 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 22 1 @MOLECULE ZINC13436745 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3135 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1948 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5268 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6918 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5056 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6604 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4273 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5558 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5364 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2921 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1245 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> -0.1953 13 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0837 14 H3 6.0817 3.1726 0.8622 H 1 <0> 0.0881 15 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0906 16 H4 6.2158 0.6434 -0.7666 H 1 <0> 0.1072 17 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3342 18 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1277 19 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7583 20 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2918 21 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1060 22 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1188 23 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0979 24 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.3467 25 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1167 26 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.1408 27 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -1.1050 28 P3 6.0056 1.6086 -9.4731 P.3 1 <0> 2.2215 29 O11 5.6447 3.0847 -9.8547 O.2 1 <0> -1.1975 30 O12 7.1613 1.0975 -10.3991 O.3 1 <0> -1.2117 31 O13 4.7448 0.6977 -9.6603 O.3 1 <0> -1.2132 32 O14 6.7971 1.3393 1.5412 O.3 1 <0> -0.5417 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1698 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1812 35 H7 4.1155 2.4978 2.0773 H 1 <0> 0.0901 36 H8 4.2882 0.7817 1.5734 H 1 <0> 0.1025 37 H9 6.1480 3.5966 -1.5403 H 1 <0> 0.0550 38 H10 7.6330 2.6953 -1.1521 H 1 <0> 0.0644 39 H11 6.7989 1.5320 2.4888 H 1 <0> 0.3732 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 32 39 1 @MOLECULE ZINC04556611 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0868 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1029 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0961 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0921 5 H2 -2.0404 -0.1423 -0.6733 H 1 <0> 0.0762 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0853 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0665 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0572 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.0848 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2159 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.0994 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3735 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.3552 14 C7 2.8228 -1.9763 -0.3082 C.3 1 <0> 0.0302 15 C8 3.5815 -2.5725 0.8792 C.3 1 <0> 0.0913 16 H6 3.4576 -3.6555 0.8827 H 1 <0> 0.1022 17 C9 5.0677 -2.2296 0.7590 C.3 1 <0> 0.0552 18 H7 5.1915 -1.1466 0.7554 H 1 <0> 0.1026 19 C10 5.8263 -2.8258 1.9463 C.3 1 <0> 0.0569 20 H8 5.7025 -3.9088 1.9498 H 1 <0> 0.1018 21 C11 7.3125 -2.4829 1.8261 C.3 1 <0> 0.0824 22 H9 7.4364 -1.3999 1.8226 H 1 <0> 0.1041 23 C12 8.0712 -3.0791 3.0135 C.3 1 <0> 0.0449 24 O3 9.4371 -2.6620 2.9640 O.3 1 <0> -0.5659 25 O4 7.8297 -3.0254 0.6095 O.3 1 <0> -0.5295 26 O5 5.3092 -2.2833 3.1630 O.3 1 <0> -0.5301 27 O6 5.5848 -2.7721 -0.4577 O.3 1 <0> -0.5305 28 O7 3.0643 -2.0300 2.0958 O.3 1 <0> -0.5242 29 O8 -0.6562 -3.9207 -1.2908 O.3 1 <0> -0.5482 30 O9 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5245 31 O10 -1.9732 -0.1208 1.3921 O.3 1 <0> -0.5430 32 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5678 33 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0504 34 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0728 35 H12 3.2746 -2.3212 -1.2383 H 1 <0> 0.0611 36 H13 2.8724 -0.8884 -0.2618 H 1 <0> 0.0606 37 H14 7.6194 -2.7342 3.9435 H 1 <0> 0.0631 38 H15 8.0216 -4.1670 2.9670 H 1 <0> 0.0470 39 H16 9.9791 -3.0035 3.6884 H 1 <0> 0.3808 40 H17 7.7526 -3.9870 0.5435 H 1 <0> 0.3685 41 H18 5.3863 -1.3216 3.2289 H 1 <0> 0.3754 42 H19 5.5077 -3.7338 -0.5236 H 1 <0> 0.3731 43 H20 3.1415 -1.0684 2.1618 H 1 <0> 0.3690 44 H21 -0.2489 -4.2639 -2.0979 H 1 <0> 0.3859 45 H22 -0.6008 -3.5476 1.1893 H 1 <0> 0.3835 46 H23 -2.8790 -0.4225 1.5457 H 1 <0> 0.3842 47 H24 1.3852 2.9853 0.0049 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 35 1 23 14 36 1 24 15 16 1 25 15 17 1 26 15 28 1 27 17 18 1 28 17 19 1 29 17 27 1 30 19 20 1 31 19 21 1 32 19 26 1 33 21 22 1 34 21 23 1 35 21 25 1 36 23 24 1 37 23 37 1 38 23 38 1 39 24 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC04556612 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0900 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1143 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0765 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0906 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0863 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0824 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0812 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0609 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0766 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2237 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0622 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3741 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3556 14 C7 2.6640 -1.8463 2.6456 C.3 1 <0> 0.0334 15 C8 3.2253 -2.2883 3.9985 C.3 1 <0> 0.0870 16 H6 3.0926 -3.3641 4.1130 H 1 <0> 0.1047 17 C9 4.7153 -1.9479 4.0682 C.3 1 <0> 0.0559 18 H7 4.8480 -0.8721 3.9538 H 1 <0> 0.1044 19 C10 5.2767 -2.3899 5.4212 C.3 1 <0> 0.0565 20 H8 5.1440 -3.4657 5.5356 H 1 <0> 0.1027 21 C11 6.7667 -2.0495 5.4909 C.3 1 <0> 0.0824 22 H9 6.8994 -0.9737 5.3764 H 1 <0> 0.1047 23 C12 7.3281 -2.4915 6.8438 C.3 1 <0> 0.0449 24 O3 8.6890 -2.0701 6.9555 O.3 1 <0> -0.5658 25 O4 7.4602 -2.7292 4.4424 O.3 1 <0> -0.5293 26 O5 4.5833 -1.7102 6.4696 O.3 1 <0> -0.5306 27 O6 5.4088 -2.6276 3.0198 O.3 1 <0> -0.5295 28 O7 2.5319 -1.6086 5.0469 O.3 1 <0> -0.5288 29 O8 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5389 30 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5476 31 O10 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5571 32 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5683 33 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0765 34 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0572 35 H12 3.2505 -2.2960 1.8444 H 1 <0> 0.0679 36 H13 2.7156 -0.7603 2.5681 H 1 <0> 0.0674 37 H14 6.7416 -2.0418 7.6450 H 1 <0> 0.0631 38 H15 7.2764 -3.5775 6.9213 H 1 <0> 0.0472 39 H16 9.1099 -2.3169 7.7904 H 1 <0> 0.3813 40 H17 7.3854 -3.6925 4.4814 H 1 <0> 0.3688 41 H18 4.6580 -0.7469 6.4306 H 1 <0> 0.3758 42 H19 5.3340 -3.5909 3.0588 H 1 <0> 0.3740 43 H20 2.6066 -0.6453 5.0080 H 1 <0> 0.3723 44 H21 -1.1142 -2.3060 3.2147 H 1 <0> 0.3890 45 H22 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3864 46 H23 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3933 47 H24 1.3852 2.9853 0.0049 H 1 <0> 0.3842 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 35 1 23 14 36 1 24 15 16 1 25 15 17 1 26 15 28 1 27 17 18 1 28 17 19 1 29 17 27 1 30 19 20 1 31 19 21 1 32 19 26 1 33 21 22 1 34 21 23 1 35 21 25 1 36 23 24 1 37 23 37 1 38 23 38 1 39 24 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC04556613 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0854 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1085 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0979 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0860 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0832 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0887 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0662 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0605 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.0892 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2188 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.0963 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3692 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.3589 14 C7 2.8228 -1.9763 -0.3082 C.3 1 <0> 0.0303 15 C8 3.5815 -2.5725 0.8792 C.3 1 <0> 0.0913 16 H6 3.4576 -3.6555 0.8827 H 1 <0> 0.1025 17 C9 5.0677 -2.2296 0.7590 C.3 1 <0> 0.0552 18 H7 5.1915 -1.1466 0.7554 H 1 <0> 0.1025 19 C10 5.8263 -2.8258 1.9463 C.3 1 <0> 0.0569 20 H8 5.7025 -3.9088 1.9498 H 1 <0> 0.1019 21 C11 7.3125 -2.4829 1.8261 C.3 1 <0> 0.0824 22 H9 7.4364 -1.3999 1.8226 H 1 <0> 0.1041 23 C12 8.0712 -3.0791 3.0135 C.3 1 <0> 0.0449 24 O3 9.4371 -2.6620 2.9640 O.3 1 <0> -0.5659 25 O4 7.8297 -3.0254 0.6095 O.3 1 <0> -0.5294 26 O5 5.3092 -2.2833 3.1630 O.3 1 <0> -0.5303 27 O6 5.5848 -2.7721 -0.4577 O.3 1 <0> -0.5302 28 O7 3.0643 -2.0300 2.0958 O.3 1 <0> -0.5252 29 O8 -0.6562 -3.9207 -1.2908 O.3 1 <0> -0.5524 30 O9 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5342 31 O10 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5472 32 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5689 33 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 34 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0606 35 H12 3.2746 -2.3212 -1.2383 H 1 <0> 0.0609 36 H13 2.8724 -0.8884 -0.2618 H 1 <0> 0.0602 37 H14 7.6194 -2.7342 3.9435 H 1 <0> 0.0630 38 H15 8.0216 -4.1670 2.9670 H 1 <0> 0.0470 39 H16 9.9791 -3.0035 3.6884 H 1 <0> 0.3808 40 H17 7.7526 -3.9870 0.5435 H 1 <0> 0.3686 41 H18 5.3863 -1.3216 3.2289 H 1 <0> 0.3752 42 H19 5.5077 -3.7338 -0.5236 H 1 <0> 0.3732 43 H20 3.1415 -1.0684 2.1618 H 1 <0> 0.3685 44 H21 -0.2489 -4.2639 -2.0979 H 1 <0> 0.3851 45 H22 -0.6008 -3.5476 1.1893 H 1 <0> 0.3895 46 H23 -3.1517 -0.3151 -0.9011 H 1 <0> 0.3815 47 H24 1.3852 2.9853 0.0049 H 1 <0> 0.3820 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 35 1 23 14 36 1 24 15 16 1 25 15 17 1 26 15 28 1 27 17 18 1 28 17 19 1 29 17 27 1 30 19 20 1 31 19 21 1 32 19 26 1 33 21 22 1 34 21 23 1 35 21 25 1 36 23 24 1 37 23 37 1 38 23 38 1 39 24 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC12493688 40 39 0 0 0 SMALL USER_CHARGES [(2S)-4-hydroxy-2-[(2S)-2-methylbutanoyl]oxy-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 -3.7248 6.6260 1.7931 C.3 1 <0> -0.1542 2 C2 -3.4508 5.1652 1.4298 C.3 1 <0> -0.1114 3 C3 -2.0189 4.8009 1.8268 C.3 1 <0> -0.0798 4 H1 -1.8675 5.0217 2.8834 H 1 <0> 0.1051 5 C4 -1.0336 5.6181 0.9887 C.3 1 <0> -0.1504 6 C5 -1.7882 3.3318 1.5826 C.2 1 <0> 0.4604 7 O1 -2.6778 2.6466 1.1367 O.2 1 <0> -0.5063 8 O2 -0.5944 2.7846 1.8604 O.3 1 <0> -0.3260 9 C6 -0.4065 1.3920 1.4948 C.3 1 <0> 0.0914 10 H2 -1.3395 0.8484 1.6430 H 1 <0> 0.0919 11 C7 0.0081 1.3022 0.0248 C.3 1 <0> -0.1867 12 C8 1.2696 2.0980 -0.1909 C.2 1 <0> 0.4601 13 O3 1.7245 2.7647 0.7082 O.co2 1 <0> -0.6277 14 C9 0.6866 0.7776 2.3715 C.3 1 <0> -0.0081 15 N1 0.2201 0.7139 3.7630 N.4 1 <0> -0.2702 16 C10 -1.0631 0.0009 3.8171 C.3 1 <0> -0.0544 17 C11 1.2113 0.0007 4.5795 C.3 1 <0> -0.0417 18 C12 0.0456 2.0763 4.2838 C.3 1 <0> -0.0436 19 H3 -3.5996 6.7629 2.8672 H 1 <0> 0.0555 20 H4 -3.0251 7.2702 1.2607 H 1 <0> 0.0621 21 H5 -4.7450 6.8856 1.5102 H 1 <0> 0.0611 22 H6 -3.5760 5.0284 0.3557 H 1 <0> 0.0729 23 H7 -4.1506 4.5210 1.9621 H 1 <0> 0.0699 24 H8 -1.1850 5.3973 -0.0679 H 1 <0> 0.0623 25 H9 -1.2005 6.6807 1.1654 H 1 <0> 0.0741 26 H10 -0.0135 5.3585 1.2716 H 1 <0> 0.0795 27 H11 -0.7872 1.7049 -0.6024 H 1 <0> 0.0886 28 H12 0.1865 0.2598 -0.2394 H 1 <0> 0.0902 29 H13 0.9134 -0.2282 2.0179 H 1 <0> 0.1372 30 H14 1.5846 1.3930 2.3171 H 1 <0> 0.1685 31 H15 -0.9337 -1.0101 3.4306 H 1 <0> 0.1210 32 H16 -1.4092 -0.0464 4.8496 H 1 <0> 0.1199 33 H17 -1.7986 0.5301 3.2112 H 1 <0> 0.1182 34 H18 2.1635 0.5297 4.5394 H 1 <0> 0.1229 35 H19 0.8652 -0.0466 5.6120 H 1 <0> 0.1176 36 H20 1.3408 -1.0103 4.1931 H 1 <0> 0.1180 37 H21 -0.8139 2.5422 3.8019 H 1 <0> 0.1207 38 H22 -0.1196 2.0353 5.3604 H 1 <0> 0.1109 39 H23 0.9408 2.6623 4.0756 H 1 <0> 0.1296 40 O4 1.8878 2.0661 -1.3819 O.co2 1 <0> -0.7491 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 24 1 12 5 25 1 13 5 26 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 27 1 22 11 28 1 23 12 13 2 24 12 40 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 17 1 30 15 18 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE ZINC01700280 21 20 0 0 0 SMALL USER_CHARGES 4-amino-4-methyl-pentanedioic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1572 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0117 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0969 4 C4 -2.1494 -0.0402 1.2717 C.3 1 <0> -0.1723 5 C5 -3.5633 -0.5619 1.2824 C.2 1 <0> 0.4580 6 O1 -3.9576 -1.2569 0.3762 O.co2 1 <0> -0.6279 7 C6 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4594 8 O2 0.0688 -0.7807 -2.2215 O.co2 1 <0> -0.5743 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0728 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0956 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0760 12 H4 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1089 13 H5 -1.4185 -1.6235 0.0069 H 1 <0> 0.0789 14 H6 -1.6223 -0.4013 2.1547 H 1 <0> 0.0529 15 H7 -2.1642 1.0497 1.2777 H 1 <0> 0.0762 16 H8 0.2970 -0.1254 2.0359 H 1 <0> 0.4167 17 H9 0.7399 -1.4992 1.2098 H 1 <0> 0.4283 18 O3 -4.3844 -0.2543 2.2986 O.co2 1 <0> -0.7718 19 O4 2.0452 -0.6001 -1.2494 O.co2 1 <0> -0.7493 20 N1 0.7355 -0.4808 1.1879 N.4 1 <0> -0.6193 21 H10 1.7039 -0.1424 1.1444 H 1 <0> 0.4337 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 7 1 7 2 20 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 18 1 16 7 8 2 17 7 19 1 18 16 20 1 19 17 20 1 20 20 21 1 @MOLECULE ZINC01530233 33 33 0 0 0 SMALL USER_CHARGES 2-[2-(4-hydroxyphenyl)acetyl]aminopentanedioic acid @ATOM 1 C1 -5.2398 -0.2511 -3.3034 C.ar 1 <0> -0.0907 2 C2 -5.5146 -0.6279 -4.6038 C.ar 1 <0> -0.1447 3 C3 -4.8639 -1.7192 -5.1608 C.ar 1 <0> 0.0881 4 C4 -3.9344 -2.4261 -4.4118 C.ar 1 <0> -0.1438 5 C5 -3.6591 -2.0419 -3.1137 C.ar 1 <0> -0.0870 6 C6 -4.3089 -0.9539 -2.5609 C.ar 1 <0> -0.0540 7 C7 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1061 8 C8 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5139 9 O1 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5471 10 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.6919 11 C9 -1.3295 1.9397 0.0189 C.3 1 <0> 0.1009 12 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0840 13 C10 -1.4165 2.8114 1.2733 C.3 1 <0> -0.0862 14 C11 -2.6940 3.6519 1.2227 C.3 1 <0> -0.1521 15 C12 -2.7797 4.5104 2.4582 C.2 1 <0> 0.4609 16 O2 -1.9085 4.4556 3.2936 O.co2 1 <0> -0.6385 17 C13 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4649 18 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6418 19 O4 -5.1362 -2.0949 -6.4381 O.3 1 <0> -0.5009 20 H2 -5.7496 0.5955 -2.8678 H 1 <0> 0.1262 21 H3 -6.2385 -0.0759 -5.1849 H 1 <0> 0.1239 22 H4 -3.4268 -3.2763 -4.8430 H 1 <0> 0.1242 23 H5 -2.9353 -2.5917 -2.5303 H 1 <0> 0.1275 24 H6 -3.7211 -1.4123 -0.5613 H 1 <0> 0.1007 25 H7 -4.8922 -0.0795 -0.7036 H 1 <0> 0.0989 26 H8 -2.8387 0.7030 0.8562 H 1 <0> 0.3921 27 H9 -1.4355 2.1745 2.1577 H 1 <0> 0.0572 28 H10 -0.5495 3.4704 1.3187 H 1 <0> 0.0835 29 H11 -2.6750 4.2888 0.3383 H 1 <0> 0.0600 30 H12 -3.5610 2.9929 1.1773 H 1 <0> 0.0577 31 H13 -5.8561 -2.7359 -6.5146 H 1 <0> 0.3811 32 O5 -3.8240 5.3360 2.6307 O.co2 1 <0> -0.7912 33 O6 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7698 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 26 1 20 11 12 1 21 11 13 1 22 11 17 1 23 13 14 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 2 30 15 32 1 31 17 18 2 32 17 33 1 33 19 31 1 @MOLECULE ZINC01757297 21 20 0 0 0 SMALL USER_CHARGES 4-amino-4-methyl-pentanedioic acid @ATOM 1 C1 0.8569 -2.5354 -1.3272 C.3 1 <0> -0.1568 2 C2 1.4720 -2.0242 -0.0229 C.3 1 <0> 0.0125 3 C3 1.4513 -0.4944 -0.0145 C.3 1 <0> -0.1000 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1745 5 C5 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4588 6 O1 1.0197 2.1211 0.0037 O.co2 1 <0> -0.6263 7 C6 2.8952 -2.5079 0.0848 C.2 1 <0> 0.4620 8 O2 3.8031 -1.8007 -0.2835 O.co2 1 <0> -0.5751 9 H1 1.4333 -2.1596 -2.1725 H 1 <0> 0.0956 10 H2 0.8717 -3.6253 -1.3332 H 1 <0> 0.0734 11 H3 -0.1725 -2.1856 -1.4050 H 1 <0> 0.0745 12 H4 1.9516 -0.1193 -0.9073 H 1 <0> 0.1071 13 H5 1.9686 -0.1289 0.8726 H 1 <0> 0.0811 14 H6 -0.4983 -0.3791 0.8948 H 1 <0> 0.0527 15 H7 -0.5153 -0.3696 -0.8850 H 1 <0> 0.0764 16 H8 0.6397 -3.5380 1.0969 H 1 <0> 0.4298 17 H9 1.0818 -2.2067 1.9903 H 1 <0> 0.4289 18 O3 -1.1898 2.1580 0.0194 O.co2 1 <0> -0.7709 19 O4 3.1543 -3.7243 0.5898 O.co2 1 <0> -0.7485 20 N1 0.6728 -2.5200 1.1115 N.4 1 <0> -0.6201 21 H10 -0.2831 -2.1526 1.0371 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 7 1 7 2 20 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 18 1 16 7 8 2 17 7 19 1 18 16 20 1 19 17 20 1 20 20 21 1 @MOLECULE ZINC01530234 33 33 0 0 0 SMALL USER_CHARGES 2-[2-(4-hydroxyphenyl)acetyl]aminopentanedioic acid @ATOM 1 C1 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.0902 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1450 3 C3 1.2134 -0.6801 -0.0132 C.ar 1 <0> 0.0883 4 C4 2.4032 0.0333 -0.0207 C.ar 1 <0> -0.1440 5 C5 2.3791 1.4145 -0.0130 C.ar 1 <0> -0.0868 6 C6 1.1705 2.0859 0.0021 C.ar 1 <0> -0.0543 7 C7 1.1472 3.5927 0.0099 C.3 1 <0> -0.1061 8 C8 1.1526 4.0879 1.4332 C.2 1 <0> 0.5139 9 O1 1.1735 3.2952 2.3509 O.2 1 <0> -0.5472 10 N1 1.1344 5.4115 1.6863 N.am 1 <0> -0.6919 11 C9 1.1397 5.8928 3.0700 C.3 1 <0> 0.1009 12 H1 0.5666 5.2081 3.6951 H 1 <0> 0.0840 13 C10 0.5089 7.2855 3.1279 C.3 1 <0> -0.0861 14 C11 -0.9675 7.1933 2.7371 C.3 1 <0> -0.1521 15 C12 -1.5889 8.5650 2.7942 C.2 1 <0> 0.4609 16 O2 -0.9196 9.5186 3.1146 O.co2 1 <0> -0.6385 17 C13 2.5589 5.9630 3.5720 C.2 1 <0> 0.4649 18 O3 3.4722 5.6436 2.8482 O.co2 1 <0> -0.6418 19 O4 1.2345 -2.0389 -0.0202 O.3 1 <0> -0.5009 20 H2 -0.9595 1.9040 0.0169 H 1 <0> 0.1262 21 H3 -0.9255 -0.5572 0.0075 H 1 <0> 0.1239 22 H4 3.3475 -0.4907 -0.0321 H 1 <0> 0.1242 23 H5 3.3051 1.9703 -0.0189 H 1 <0> 0.1275 24 H6 2.0266 3.9724 -0.5103 H 1 <0> 0.1007 25 H7 0.2469 3.9448 -0.4938 H 1 <0> 0.0989 26 H8 1.1177 6.0455 0.9523 H 1 <0> 0.3921 27 H9 0.5927 7.6805 4.1404 H 1 <0> 0.0835 28 H10 1.0273 7.9484 2.4352 H 1 <0> 0.0572 29 H11 -1.0514 6.7983 1.7247 H 1 <0> 0.0576 30 H12 -1.4860 6.5304 3.4299 H 1 <0> 0.0600 31 H13 1.2320 -2.4277 -0.9056 H 1 <0> 0.3811 32 O5 -2.8859 8.7275 2.4891 O.co2 1 <0> -0.7911 33 O6 2.8084 6.3802 4.8232 O.co2 1 <0> -0.7697 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 26 1 20 11 12 1 21 11 13 1 22 11 17 1 23 13 14 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 2 30 15 32 1 31 17 18 2 32 17 33 1 33 19 31 1 @MOLECULE ZINC13542398 20 20 0 0 0 SMALL USER_CHARGES 3-(3-hydroxyphenyl)-2-oxo-propanoic acid @ATOM 1 C1 3.1190 2.3965 1.1835 C.ar 1 <0> -0.1032 2 C2 3.7345 2.6918 -0.0191 C.ar 1 <0> -0.1191 3 C3 3.0965 2.4091 -1.2125 C.ar 1 <0> -0.0469 4 C4 1.8421 1.8300 -1.2064 C.ar 1 <0> -0.1347 5 C5 1.2228 1.5324 -0.0014 C.ar 1 <0> 0.1015 6 C6 1.8628 1.8224 1.1951 C.ar 1 <0> -0.1542 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4996 8 C7 3.7697 2.7332 -2.5213 C.3 1 <0> -0.1221 9 C8 3.3987 4.1312 -2.9444 C.2 1 <0> 0.3234 10 O2 2.6634 4.7959 -2.2542 O.2 1 <0> -0.4358 11 C9 3.9393 4.6936 -4.2146 C.2 1 <0> 0.4304 12 O3 4.6775 4.0262 -4.9075 O.co2 1 <0> -0.6098 13 H1 3.6193 2.6187 2.1145 H 1 <0> 0.1248 14 H2 4.7151 3.1445 -0.0261 H 1 <0> 0.1240 15 H3 1.3443 1.6090 -2.1389 H 1 <0> 0.1270 16 H4 1.3807 1.5961 2.1346 H 1 <0> 0.1240 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3853 18 H6 4.7616 2.6706 -2.4104 H 1 <0> 0.0973 19 H7 3.4438 2.0246 -3.2828 H 1 <0> 0.1064 20 O4 3.6079 5.9422 -4.5924 O.co2 1 <0> -0.7187 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 12 2 20 11 20 1 @MOLECULE ZINC05247724 78 81 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -3.5450 9.0037 1.1666 C.3 1 <0> -0.1572 2 C2 -3.4674 7.5877 0.5923 C.3 1 <0> -0.1241 3 C3 -3.1092 6.6037 1.7078 C.3 1 <0> -0.0834 4 H1 -3.8074 6.7238 2.5362 H 1 <0> 0.0680 5 C4 -3.1943 5.1729 1.1726 C.3 1 <0> -0.1172 6 C5 -2.9652 4.1853 2.3184 C.3 1 <0> -0.1154 7 C6 -2.9783 2.7568 1.7707 C.3 1 <0> -0.0814 8 H2 -3.9044 2.5866 1.2217 H 1 <0> 0.0713 9 C7 -1.7858 2.5592 0.8328 C.3 1 <0> -0.1636 10 C8 -2.8843 1.7685 2.9271 C.3 1 <0> -0.0775 11 H3 -3.5950 2.0147 3.7112 H 1 <0> 0.0690 12 C9 -1.4395 1.7550 3.4941 C.3 1 <0> -0.1223 13 C10 -0.7532 0.4853 2.9242 C.3 1 <0> -0.1175 14 C11 -1.7258 0.0019 1.8365 C.3 1 <0> -0.0996 15 H4 -1.5804 0.6448 0.9458 H 1 <0> 0.0997 16 C12 -3.0959 0.3150 2.4650 C.3 1 <0> -0.0454 17 C13 -4.2386 0.0696 1.5145 C.3 1 <0> -0.1070 18 C14 -3.8025 -0.9179 0.4099 C.3 1 <0> -0.1076 19 C15 -2.9567 -2.0003 1.0637 C.3 1 <0> -0.0744 20 H5 -3.4492 -2.2931 2.0024 H 1 <0> 0.0740 21 C16 -1.5754 -1.4230 1.3933 C.3 1 <0> -0.0724 22 H6 -0.9732 -1.3972 0.4661 H 1 <0> 0.0662 23 C17 -0.8597 -2.3614 2.3527 C.3 1 <0> -0.1088 24 C18 -0.6229 -3.6869 1.6085 C.3 1 <0> -0.0998 25 C19 -1.9367 -4.2091 1.0576 C.2 1 <0> -0.0132 26 C20 -2.2644 -5.4662 1.3413 C.2 1 <0> -0.2459 27 C21 -3.4896 -6.0681 0.8127 C.2 1 <0> 0.3874 28 O1 -3.9306 -7.1066 1.2674 O.2 1 <0> -0.4608 29 C22 -4.1854 -5.3446 -0.3197 C.3 1 <0> -0.1566 30 C23 -4.2029 -3.8542 -0.0067 C.3 1 <0> -0.1072 31 C24 -2.8160 -3.2858 0.2519 C.3 1 <0> -0.0241 32 C25 -2.1560 -2.9999 -1.0937 C.3 1 <0> -0.1418 33 C26 -3.3135 -0.5088 3.7464 C.3 1 <0> -0.1484 34 C27 -1.6861 6.8820 2.1958 C.3 1 <0> -0.0918 35 C28 -0.8129 7.2989 1.0106 C.3 1 <0> -0.1510 36 C29 -1.7129 8.0085 3.2307 C.3 1 <0> -0.1655 37 H7 -2.5416 9.4241 1.2334 H 1 <0> 0.0600 38 H8 -4.1575 9.6270 0.5152 H 1 <0> 0.0496 39 H9 -3.9911 8.9687 2.1605 H 1 <0> 0.0567 40 H10 -2.7025 7.5517 -0.1834 H 1 <0> 0.0683 41 H11 -4.4322 7.3160 0.1640 H 1 <0> 0.0573 42 H12 -2.4319 5.0252 0.4077 H 1 <0> 0.0658 43 H13 -4.1805 5.0049 0.7398 H 1 <0> 0.0588 44 H14 -3.7571 4.2978 3.0589 H 1 <0> 0.0580 45 H15 -2.0007 4.3869 2.7845 H 1 <0> 0.0655 46 H16 -2.0321 1.8045 0.0858 H 1 <0> 0.0575 47 H17 -1.5549 3.5011 0.3352 H 1 <0> 0.0540 48 H18 -0.9207 2.2312 1.4090 H 1 <0> 0.0711 49 H19 -1.4678 1.7111 4.5816 H 1 <0> 0.0582 50 H20 -0.9067 2.6468 3.1669 H 1 <0> 0.0677 51 H21 -0.6150 -0.2650 3.6984 H 1 <0> 0.0675 52 H22 0.2110 0.7457 2.4796 H 1 <0> 0.0585 53 H23 -4.6043 0.9837 1.0553 H 1 <0> 0.0683 54 H24 -5.0760 -0.3816 2.0687 H 1 <0> 0.0570 55 H25 -3.2190 -0.3864 -0.3418 H 1 <0> 0.0646 56 H26 -4.6853 -1.3584 -0.0526 H 1 <0> 0.0646 57 H27 0.1002 -1.9357 2.6445 H 1 <0> 0.0721 58 H28 -1.4694 -2.5463 3.2337 H 1 <0> 0.0672 59 H29 0.0788 -3.5219 0.7928 H 1 <0> 0.0834 60 H30 -0.2059 -4.4160 2.3032 H 1 <0> 0.0750 61 H31 -1.6133 -6.0541 1.9767 H 1 <0> 0.1309 62 H32 -5.1234 -5.6809 -0.4036 H 1 <0> 0.0825 63 H33 -3.6569 -5.5283 -1.2567 H 1 <0> 0.0997 64 H34 -4.8209 -3.6805 0.8757 H 1 <0> 0.0684 65 H35 -4.6450 -3.3199 -0.8506 H 1 <0> 0.0816 66 H36 -2.0175 -3.9349 -1.6365 H 1 <0> 0.0575 67 H37 -2.7917 -2.3326 -1.6757 H 1 <0> 0.0657 68 H38 -1.1872 -2.5278 -0.9302 H 1 <0> 0.0630 69 H39 -2.4913 -0.3278 4.4388 H 1 <0> 0.0573 70 H40 -4.2532 -0.2134 4.2131 H 1 <0> 0.0499 71 H41 -3.3501 -1.5688 3.4951 H 1 <0> 0.0572 72 H42 -1.2752 5.9806 2.6505 H 1 <0> 0.0714 73 H43 -1.1582 8.2580 0.6246 H 1 <0> 0.0600 74 H44 0.2230 7.3903 1.3369 H 1 <0> 0.0488 75 H45 -0.8816 6.5455 0.2259 H 1 <0> 0.0536 76 H46 -2.2454 7.6721 4.1203 H 1 <0> 0.0504 77 H47 -0.6919 8.2796 3.4993 H 1 <0> 0.0500 78 H48 -2.2205 8.8765 2.8099 H 1 <0> 0.0706 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 5 1 10 3 34 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 49 1 28 12 50 1 29 13 14 1 30 13 51 1 31 13 52 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 33 1 37 17 18 1 38 17 53 1 39 17 54 1 40 18 19 1 41 18 55 1 42 18 56 1 43 19 20 1 44 19 31 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 57 1 50 23 58 1 51 24 25 1 52 24 59 1 53 24 60 1 54 25 31 1 55 25 26 2 56 26 27 1 57 26 61 1 58 27 28 2 59 27 29 1 60 29 30 1 61 29 62 1 62 29 63 1 63 30 31 1 64 30 64 1 65 30 65 1 66 31 32 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC01530235 34 34 0 0 0 SMALL USER_CHARGES 5-amino-5-oxo-2-(2-phenylacetyl)amino-pentanoic acid @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1265 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1199 3 C3 2.3773 1.4107 -0.0141 C.ar 1 <0> -0.1021 4 C4 2.3960 0.0285 -0.0212 C.ar 1 <0> -0.0568 5 C5 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1076 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1233 7 C7 3.7112 -0.7071 -0.0378 C.3 1 <0> -0.1034 8 C8 4.1359 -0.9447 -1.4640 C.2 1 <0> 0.5159 9 O1 3.4393 -0.5550 -2.3771 O.2 1 <0> -0.5358 10 N1 5.2899 -1.5902 -1.7248 N.am 1 <0> -0.7036 11 C9 5.7029 -1.8212 -3.1113 C.3 1 <0> 0.1018 12 H1 4.8222 -2.0040 -3.7271 H 1 <0> 0.0892 13 C10 6.6288 -3.0377 -3.1718 C.3 1 <0> -0.0929 14 C11 5.8509 -4.2914 -2.7670 C.3 1 <0> -0.1400 15 C12 6.7629 -5.4896 -2.8265 C.2 1 <0> 0.5146 16 O2 7.9211 -5.3541 -3.1599 O.2 1 <0> -0.5374 17 N2 6.2916 -6.7117 -2.5093 N.am 1 <0> -0.8629 18 C13 6.4332 -0.6079 -3.6267 C.2 1 <0> 0.4592 19 O3 6.5924 0.3513 -2.9095 O.co2 1 <0> -0.6297 20 H2 -0.9592 1.9054 0.0170 H 1 <0> 0.1172 21 H3 1.1563 3.1654 0.0081 H 1 <0> 0.1196 22 H4 3.3051 1.9634 -0.0204 H 1 <0> 0.1219 23 H5 1.2231 -1.7588 -0.0196 H 1 <0> 0.1176 24 H6 -0.9258 -0.5567 0.0079 H 1 <0> 0.1180 25 H7 4.4677 -0.1105 0.4720 H 1 <0> 0.1012 26 H8 3.5987 -1.6640 0.4720 H 1 <0> 0.0962 27 H9 5.8471 -1.9019 -0.9945 H 1 <0> 0.3911 28 H10 7.0066 -3.1566 -4.1873 H 1 <0> 0.0943 29 H11 7.4649 -2.8922 -2.4878 H 1 <0> 0.0689 30 H12 5.4731 -4.1725 -1.7515 H 1 <0> 0.0902 31 H13 5.0148 -4.4369 -3.4510 H 1 <0> 0.0939 32 H14 5.3652 -6.8201 -2.2426 H 1 <0> 0.3993 33 H15 6.8786 -7.4830 -2.5476 H 1 <0> 0.3966 34 O4 6.9067 -0.5928 -4.8826 O.co2 1 <0> -0.7650 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 27 1 20 11 12 1 21 11 13 1 22 11 18 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 15 1 27 14 30 1 28 14 31 1 29 15 16 2 30 15 17 am 31 17 32 1 32 17 33 1 33 18 19 2 34 18 34 1 @MOLECULE ZINC05247726 78 81 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 4.2341 5.8531 -2.0824 C.3 1 <0> -0.1561 2 C2 3.9925 4.8672 -0.9376 C.3 1 <0> -0.1214 3 C3 3.8486 3.4532 -1.5040 C.3 1 <0> -0.0804 4 H1 3.6098 2.7610 -0.6966 H 1 <0> 0.0661 5 C4 2.7257 3.4318 -2.5430 C.3 1 <0> -0.1241 6 C5 1.3937 3.7506 -1.8610 C.3 1 <0> -0.1241 7 C6 0.2557 3.6105 -2.8740 C.3 1 <0> -0.0805 8 H2 0.1454 2.5628 -3.1539 H 1 <0> 0.0687 9 C7 0.5761 4.4401 -4.1190 C.3 1 <0> -0.1497 10 C8 -1.0450 4.1102 -2.2504 C.3 1 <0> -0.0779 11 H3 -1.8742 4.0182 -2.9453 H 1 <0> 0.0682 12 C9 -0.8766 5.5921 -1.8192 C.3 1 <0> -0.1239 13 C10 -0.7741 5.5966 -0.2704 C.3 1 <0> -0.1170 14 C11 -0.4875 4.1254 0.0682 C.3 1 <0> -0.1069 15 H4 0.5761 3.9270 -0.1770 H 1 <0> 0.1077 16 C12 -1.3818 3.3779 -0.9388 C.3 1 <0> -0.0436 17 C13 -1.1355 1.8898 -0.9182 C.3 1 <0> -0.1074 18 C14 -0.5053 1.4783 0.4311 C.3 1 <0> -0.1085 19 C15 -1.2038 2.2655 1.5294 C.3 1 <0> -0.0748 20 H5 -2.2826 2.2528 1.3179 H 1 <0> 0.0739 21 C16 -0.7090 3.7162 1.4930 C.3 1 <0> -0.0705 22 H6 0.2796 3.7599 1.9885 H 1 <0> 0.0661 23 C17 -1.6562 4.5765 2.3137 C.3 1 <0> -0.1081 24 C18 -1.5597 4.1120 3.7751 C.3 1 <0> -0.1002 25 C19 -1.7686 2.6157 3.8793 C.2 1 <0> -0.0103 26 C20 -2.6197 2.1840 4.8061 C.2 1 <0> -0.2466 27 C21 -2.8719 0.7581 5.0098 C.2 1 <0> 0.3870 28 O1 -3.8069 0.3730 5.6881 O.2 1 <0> -0.4622 29 C22 -1.9332 -0.2245 4.3439 C.3 1 <0> -0.1571 30 C23 -1.6271 0.2777 2.9366 C.3 1 <0> -0.1074 31 C24 -1.0491 1.6889 2.9341 C.3 1 <0> -0.0246 32 C25 0.4250 1.6020 3.3179 C.3 1 <0> -0.1411 33 C26 -2.8703 3.6561 -0.6713 C.3 1 <0> -0.1476 34 C27 5.1629 3.0323 -2.1647 C.3 1 <0> -0.0935 35 C28 6.2858 3.0537 -1.1257 C.3 1 <0> -0.1505 36 C29 5.0190 1.6183 -2.7311 C.3 1 <0> -0.1501 37 H7 4.4314 6.8439 -1.6732 H 1 <0> 0.0488 38 H8 5.0918 5.5250 -2.6695 H 1 <0> 0.0556 39 H9 3.3510 5.8927 -2.7202 H 1 <0> 0.0566 40 H10 3.0798 5.1413 -0.4085 H 1 <0> 0.0607 41 H11 4.8357 4.8981 -0.2475 H 1 <0> 0.0617 42 H12 2.6725 2.4438 -3.0002 H 1 <0> 0.0618 43 H13 2.9278 4.1776 -3.3118 H 1 <0> 0.0672 44 H14 1.4163 4.7711 -1.4787 H 1 <0> 0.0717 45 H15 1.2330 3.0569 -1.0357 H 1 <0> 0.0775 46 H16 0.8046 5.4643 -3.8242 H 1 <0> 0.0557 47 H17 1.4363 4.0090 -4.6313 H 1 <0> 0.0553 48 H18 -0.2841 4.4379 -4.7883 H 1 <0> 0.0503 49 H19 0.0364 5.9996 -2.2524 H 1 <0> 0.0683 50 H20 -1.7389 6.1747 -2.1365 H 1 <0> 0.0573 51 H21 0.0596 6.2291 0.0496 H 1 <0> 0.0578 52 H22 -1.6998 5.9388 0.1824 H 1 <0> 0.0664 53 H23 -0.5029 1.5523 -1.7288 H 1 <0> 0.0694 54 H24 -2.1022 1.3679 -1.0105 H 1 <0> 0.0556 55 H25 -0.6434 0.4092 0.5823 H 1 <0> 0.0646 56 H26 0.5594 1.7131 0.4178 H 1 <0> 0.0649 57 H27 -1.3614 5.6263 2.2494 H 1 <0> 0.0715 58 H28 -2.6815 4.4620 1.9686 H 1 <0> 0.0668 59 H29 -0.5753 4.3737 4.1678 H 1 <0> 0.0826 60 H30 -2.3227 4.6247 4.3645 H 1 <0> 0.0749 61 H31 -3.1314 2.9137 5.4262 H 1 <0> 0.1302 62 H32 -2.3709 -1.1223 4.2942 H 1 <0> 0.0829 63 H33 -1.0132 -0.3075 4.9255 H 1 <0> 0.1000 64 H34 -2.5410 0.2741 2.3460 H 1 <0> 0.0688 65 H35 -0.9007 -0.3944 2.4724 H 1 <0> 0.0817 66 H36 0.5138 1.2197 4.3348 H 1 <0> 0.0572 67 H37 0.9403 0.9305 2.6311 H 1 <0> 0.0662 68 H38 0.8741 2.5936 3.2620 H 1 <0> 0.0627 69 H39 -3.1658 3.1828 0.2651 H 1 <0> 0.0565 70 H40 -3.0321 4.7317 -0.6016 H 1 <0> 0.0572 71 H41 -3.4681 3.2508 -1.4877 H 1 <0> 0.0499 72 H42 5.4017 3.7246 -2.9721 H 1 <0> 0.0705 73 H43 6.0470 2.3615 -0.3184 H 1 <0> 0.0525 74 H44 7.2221 2.7538 -1.5964 H 1 <0> 0.0514 75 H45 6.3883 4.0611 -0.7222 H 1 <0> 0.0571 76 H46 4.2190 1.6031 -3.4713 H 1 <0> 0.0572 77 H47 5.9553 1.3185 -3.2018 H 1 <0> 0.0511 78 H48 4.7802 0.9261 -1.9237 H 1 <0> 0.0525 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 5 1 10 3 34 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 49 1 28 12 50 1 29 13 14 1 30 13 51 1 31 13 52 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 33 1 37 17 18 1 38 17 53 1 39 17 54 1 40 18 19 1 41 18 55 1 42 18 56 1 43 19 20 1 44 19 31 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 57 1 50 23 58 1 51 24 25 1 52 24 59 1 53 24 60 1 54 25 31 1 55 25 26 2 56 26 27 1 57 26 61 1 58 27 28 2 59 27 29 1 60 29 30 1 61 29 62 1 62 29 63 1 63 30 31 1 64 30 64 1 65 30 65 1 66 31 32 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC12493693 40 39 0 0 0 SMALL USER_CHARGES [(2R)-4-hydroxy-2-[(2R)-2-methylbutanoyl]oxy-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 1.8232 4.7649 -6.2861 C.3 1 <0> -0.1554 2 C2 1.5987 5.1184 -4.8146 C.3 1 <0> -0.1097 3 C3 2.3750 4.1400 -3.9308 C.3 1 <0> -0.0911 4 H1 2.0885 3.1185 -4.1811 H 1 <0> 0.1189 5 C4 3.8759 4.3208 -4.1661 C.3 1 <0> -0.1493 6 C5 2.0573 4.4104 -2.4827 C.2 1 <0> 0.4662 7 O1 1.2889 5.2949 -2.1878 O.2 1 <0> -0.5045 8 O2 2.6281 3.6686 -1.5206 O.3 1 <0> -0.3286 9 C6 2.2012 3.9181 -0.1554 C.3 1 <0> 0.0991 10 H2 2.7069 3.2242 0.5160 H 1 <0> 0.1368 11 C7 0.6880 3.7187 -0.0496 C.3 1 <0> -0.1993 12 C8 0.3540 2.2695 -0.2936 C.2 1 <0> 0.4594 13 O3 1.2247 1.4939 -0.6102 O.co2 1 <0> -0.6279 14 C9 2.5548 5.3546 0.2351 C.3 1 <0> -0.0509 15 N1 4.0154 5.5014 0.2911 N.4 1 <0> -0.2666 16 C10 4.5792 5.3046 -1.0510 C.3 1 <0> -0.0638 17 C11 4.3541 6.8475 0.7720 C.3 1 <0> -0.0433 18 C12 4.5734 4.4988 1.2084 C.3 1 <0> -0.0559 19 H3 1.2702 5.4620 -6.9157 H 1 <0> 0.0619 20 H4 2.8863 4.8311 -6.5176 H 1 <0> 0.0584 21 H5 1.4731 3.7498 -6.4735 H 1 <0> 0.0602 22 H6 0.5356 5.0522 -4.5831 H 1 <0> 0.0761 23 H7 1.9488 6.1335 -4.6272 H 1 <0> 0.0681 24 H8 4.4290 3.6238 -3.5365 H 1 <0> 0.0692 25 H9 4.1057 4.1252 -5.2135 H 1 <0> 0.0810 26 H10 4.1625 5.3423 -3.9159 H 1 <0> 0.0555 27 H11 0.1871 4.3373 -0.7943 H 1 <0> 0.1021 28 H12 0.3523 4.0061 0.9468 H 1 <0> 0.0887 29 H13 2.1486 6.0430 -0.5060 H 1 <0> 0.1500 30 H14 2.1291 5.5806 1.2127 H 1 <0> 0.1408 31 H15 4.0522 5.9397 -1.7631 H 1 <0> 0.1106 32 H16 5.6369 5.5677 -1.0430 H 1 <0> 0.1195 33 H17 4.4667 4.2605 -1.3429 H 1 <0> 0.1440 34 H18 3.9358 6.9934 1.7679 H 1 <0> 0.1199 35 H19 5.4379 6.9564 0.8136 H 1 <0> 0.1198 36 H20 3.9401 7.5913 0.0914 H 1 <0> 0.1175 37 H21 4.3221 3.5000 0.8516 H 1 <0> 0.1299 38 H22 5.6572 4.6078 1.2500 H 1 <0> 0.1217 39 H23 4.1551 4.6448 2.2043 H 1 <0> 0.1219 40 O4 -0.9107 1.8404 -0.1592 O.co2 1 <0> -0.7513 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 24 1 12 5 25 1 13 5 26 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 27 1 22 11 28 1 23 12 13 2 24 12 40 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 17 1 30 15 18 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE ZINC08214965 68 67 0 0 0 SMALL USER_CHARGES 3-octadecoxypropane-1,2-diol @ATOM 1 C1 -3.4329 0.4489 25.9015 C.3 1 <0> -0.1543 2 C2 -2.5666 -0.0044 24.7246 C.3 1 <0> -0.1261 3 C3 -3.1448 0.5518 23.4218 C.3 1 <0> -0.1213 4 C4 -2.2786 0.0985 22.2450 C.3 1 <0> -0.1211 5 C5 -2.8568 0.6546 20.9422 C.3 1 <0> -0.1207 6 C6 -1.9906 0.2013 19.7653 C.3 1 <0> -0.1206 7 C7 -2.5688 0.7575 18.4625 C.3 1 <0> -0.1207 8 C8 -1.7026 0.3042 17.2856 C.3 1 <0> -0.1205 9 C9 -2.2808 0.8604 15.9828 C.3 1 <0> -0.1207 10 C10 -1.4145 0.4071 14.8059 C.3 1 <0> -0.1205 11 C11 -1.9927 0.9633 13.5031 C.3 1 <0> -0.1208 12 C12 -1.1265 0.5100 12.3262 C.3 1 <0> -0.1204 13 C13 -1.7047 1.0661 11.0234 C.3 1 <0> -0.1209 14 C14 -0.8385 0.6128 9.8465 C.3 1 <0> -0.1203 15 C15 -1.4167 1.1690 8.5437 C.3 1 <0> -0.1195 16 C16 -0.5505 0.7157 7.3668 C.3 1 <0> -0.1170 17 C17 -1.1287 1.2719 6.0640 C.3 1 <0> -0.1190 18 C18 -0.2624 0.8186 4.8871 C.3 1 <0> 0.0606 19 O1 -0.8025 1.3380 3.6703 O.3 1 <0> -0.3764 20 C19 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0339 21 C20 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1087 22 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1134 23 C21 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0475 24 O2 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5613 25 O3 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5426 26 H2 -3.0209 0.0527 26.8297 H 1 <0> 0.0534 27 H3 -3.4453 1.5379 25.9453 H 1 <0> 0.0533 28 H4 -4.4495 0.0790 25.7681 H 1 <0> 0.0533 29 H5 -2.5542 -1.0935 24.6809 H 1 <0> 0.0602 30 H6 -1.5500 0.3655 24.8581 H 1 <0> 0.0602 31 H7 -3.1573 1.6408 23.4656 H 1 <0> 0.0606 32 H8 -4.1614 0.1818 23.2884 H 1 <0> 0.0605 33 H9 -2.2662 -0.9906 22.2012 H 1 <0> 0.0604 34 H10 -1.2620 0.4684 22.3784 H 1 <0> 0.0605 35 H11 -2.8692 1.7437 20.9859 H 1 <0> 0.0604 36 H12 -3.8734 0.2847 20.8087 H 1 <0> 0.0604 37 H13 -1.9781 -0.8877 19.7215 H 1 <0> 0.0603 38 H14 -0.9740 0.5713 19.8987 H 1 <0> 0.0603 39 H15 -2.5812 1.8466 18.5062 H 1 <0> 0.0604 40 H16 -3.5854 0.3876 18.3290 H 1 <0> 0.0604 41 H17 -1.6901 -0.7848 17.2418 H 1 <0> 0.0602 42 H18 -0.6860 0.6741 17.4190 H 1 <0> 0.0602 43 H19 -2.2932 1.9494 16.0265 H 1 <0> 0.0604 44 H20 -3.2974 0.4905 15.8494 H 1 <0> 0.0604 45 H21 -1.4021 -0.6820 14.7621 H 1 <0> 0.0602 46 H22 -0.3979 0.7770 14.9393 H 1 <0> 0.0602 47 H23 -2.0052 2.0523 13.5468 H 1 <0> 0.0605 48 H24 -3.0093 0.5933 13.3697 H 1 <0> 0.0605 49 H25 -1.1141 -0.5791 12.2825 H 1 <0> 0.0602 50 H26 -0.1099 0.8799 12.4596 H 1 <0> 0.0603 51 H27 -1.7172 2.1552 11.0671 H 1 <0> 0.0610 52 H28 -2.7213 0.6962 10.8900 H 1 <0> 0.0609 53 H29 -0.8260 -0.4762 9.8028 H 1 <0> 0.0608 54 H30 0.1781 0.9828 9.9799 H 1 <0> 0.0608 55 H31 -1.4291 2.2581 8.5875 H 1 <0> 0.0631 56 H32 -2.4333 0.7991 8.4103 H 1 <0> 0.0630 57 H33 -0.5380 -0.3733 7.3231 H 1 <0> 0.0630 58 H34 0.4661 1.0856 7.5002 H 1 <0> 0.0631 59 H35 -1.1411 2.3609 6.1078 H 1 <0> 0.0718 60 H36 -2.1453 0.9020 5.9306 H 1 <0> 0.0712 61 H37 -0.2500 -0.2705 4.8434 H 1 <0> 0.0484 62 H38 0.7542 1.1885 5.0206 H 1 <0> 0.0484 63 H39 -0.0472 -0.1146 2.4102 H 1 <0> 0.0599 64 H40 0.9570 1.3444 2.5873 H 1 <0> 0.0542 65 H41 0.0021 -0.0041 0.0020 H 1 <0> 0.0573 66 H42 1.0099 1.4631 0.0003 H 1 <0> 0.0515 67 H43 -0.3044 1.2838 -1.9862 H 1 <0> 0.3827 68 H44 0.2576 3.3450 1.3680 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 9 43 1 28 9 44 1 29 10 11 1 30 10 45 1 31 10 46 1 32 11 12 1 33 11 47 1 34 11 48 1 35 12 13 1 36 12 49 1 37 12 50 1 38 13 14 1 39 13 51 1 40 13 52 1 41 14 15 1 42 14 53 1 43 14 54 1 44 15 16 1 45 15 55 1 46 15 56 1 47 16 17 1 48 16 57 1 49 16 58 1 50 17 18 1 51 17 59 1 52 17 60 1 53 18 19 1 54 18 61 1 55 18 62 1 56 19 20 1 57 20 21 1 58 20 63 1 59 20 64 1 60 21 22 1 61 21 23 1 62 21 25 1 63 23 24 1 64 23 65 1 65 23 66 1 66 24 67 1 67 25 68 1 @MOLECULE ZINC12493697 40 39 0 0 0 SMALL USER_CHARGES [(2R)-4-hydroxy-2-[(2S)-2-methylbutanoyl]oxy-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 -1.7484 5.6026 -4.4838 C.3 1 <0> -0.1543 2 C2 -0.9644 5.1544 -3.2488 C.3 1 <0> -0.1118 3 C3 -1.2755 3.6860 -2.9523 C.3 1 <0> -0.0826 4 H1 -1.0712 3.0852 -3.8384 H 1 <0> 0.1044 5 C4 -2.7500 3.5445 -2.5690 C.3 1 <0> -0.1510 6 C5 -0.4123 3.2099 -1.8124 C.2 1 <0> 0.4619 7 O1 0.3714 3.9672 -1.2908 O.2 1 <0> -0.5008 8 O2 -0.5141 1.9444 -1.3767 O.3 1 <0> -0.3328 9 C6 0.2916 1.5766 -0.2261 C.3 1 <0> 0.0995 10 H2 0.0575 0.5539 0.0694 H 1 <0> 0.1370 11 C7 -0.0137 2.5255 0.9346 C.3 1 <0> -0.2024 12 C8 -1.4384 2.3270 1.3842 C.2 1 <0> 0.4612 13 O3 -2.1059 1.4422 0.9033 O.co2 1 <0> -0.6294 14 C9 1.7746 1.6757 -0.5892 C.3 1 <0> -0.0474 15 N1 2.1062 0.6429 -1.5799 N.4 1 <0> -0.2681 16 C10 1.2483 0.8042 -2.7614 C.3 1 <0> -0.0548 17 C11 3.5145 0.7779 -1.9753 C.3 1 <0> -0.0432 18 C12 1.8874 -0.6862 -0.9937 C.3 1 <0> -0.0530 19 H3 -2.8163 5.4879 -4.2977 H 1 <0> 0.0627 20 H4 -1.5267 6.6487 -4.6951 H 1 <0> 0.0616 21 H5 -1.4608 4.9904 -5.3386 H 1 <0> 0.0547 22 H6 -1.2520 5.7666 -2.3940 H 1 <0> 0.0757 23 H7 0.1035 5.2691 -3.4350 H 1 <0> 0.0689 24 H8 -2.9717 2.4984 -2.3578 H 1 <0> 0.0748 25 H9 -2.9544 4.1453 -1.6828 H 1 <0> 0.0674 26 H10 -3.3744 3.8889 -3.3934 H 1 <0> 0.0750 27 H11 0.6616 2.3144 1.7637 H 1 <0> 0.0875 28 H12 0.1238 3.5560 0.6072 H 1 <0> 0.1060 29 H13 1.9811 2.6606 -1.0081 H 1 <0> 0.1461 30 H14 2.3785 1.5277 0.3060 H 1 <0> 0.1411 31 H15 1.2772 1.8424 -3.0924 H 1 <0> 0.1075 32 H16 1.6071 0.1575 -3.5620 H 1 <0> 0.1176 33 H17 0.2239 0.5326 -2.5064 H 1 <0> 0.1443 34 H18 4.1511 0.6582 -1.0986 H 1 <0> 0.1197 35 H19 3.7606 0.0116 -2.7104 H 1 <0> 0.1200 36 H20 3.6769 1.7641 -2.4103 H 1 <0> 0.1173 37 H21 0.8424 -0.7863 -0.7003 H 1 <0> 0.1279 38 H22 2.1335 -1.4525 -1.7288 H 1 <0> 0.1217 39 H23 2.5240 -0.8059 -0.1170 H 1 <0> 0.1213 40 O4 -1.9657 3.1334 2.3188 O.co2 1 <0> -0.7511 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 24 1 12 5 25 1 13 5 26 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 27 1 22 11 28 1 23 12 13 2 24 12 40 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 17 1 30 15 18 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE ZINC03871633 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0921 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1230 3 C3 2.3774 1.4303 -0.0130 C.ar 1 <0> -0.0790 4 C4 2.4038 0.0341 -0.0208 C.ar 1 <0> -0.0756 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0796 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1207 7 C7 3.6945 -0.6834 -0.0374 C.2 1 <0> 0.2091 8 C8 3.6864 -2.0423 -0.0503 C.2 1 <0> -0.3117 9 C9 4.9141 -2.7479 -0.0669 C.2 1 <0> 0.4234 10 O1 4.9443 -3.9678 -0.0790 O.2 1 <0> -0.4507 11 C10 6.1530 -1.9519 -0.0693 C.ar 1 <0> -0.2508 12 C11 6.0489 -0.5496 -0.0552 C.ar 1 <0> 0.1748 13 O2 4.8301 0.0318 -0.0449 O.3 1 <0> -0.2163 14 C12 7.2014 0.2203 -0.0572 C.ar 1 <0> -0.1662 15 C13 8.4452 -0.3910 -0.0736 C.ar 1 <0> 0.1647 16 C14 8.5528 -1.7804 -0.0881 C.ar 1 <0> 0.0244 17 C15 7.4110 -2.5656 -0.0858 C.ar 1 <0> 0.1934 18 O3 7.5117 -3.9201 -0.0990 O.3 1 <0> -0.4665 19 O4 9.7814 -2.3670 -0.1045 O.3 1 <0> -0.4726 20 O5 9.5696 0.3710 -0.0759 O.3 1 <0> -0.4763 21 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1310 22 H2 1.1464 3.1737 0.0078 H 1 <0> 0.1327 23 H3 3.3016 1.9892 -0.0192 H 1 <0> 0.1352 24 H4 1.2173 -1.7605 -0.0194 H 1 <0> 0.1363 25 H5 -0.9265 -0.5555 0.0079 H 1 <0> 0.1348 26 H6 2.7501 -2.5805 -0.0475 H 1 <0> 0.1647 27 H7 7.1302 1.2979 -0.0464 H 1 <0> 0.1582 28 H8 7.5333 -4.3043 -0.9861 H 1 <0> 0.4056 29 H9 10.1439 -2.5451 0.7741 H 1 <0> 0.3918 30 H10 9.9027 0.5834 0.8067 H 1 <0> 0.4008 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 26 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 27 1 25 15 16 ar 26 15 20 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 28 1 31 19 29 1 32 20 30 1 @MOLECULE ZINC04533721 22 21 0 0 0 SMALL USER_CHARGES 2-amino-4-(carboxymethylamino)-4-oxo-butanoic acid @ATOM 1 C1 -1.6456 2.3996 1.4435 C.3 1 <0> -0.1497 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0057 3 H1 -1.2654 2.8077 -0.6373 H 1 <0> 0.1439 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4573 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6191 6 C4 -2.8967 3.2396 1.4343 C.2 1 <0> 0.5003 7 O2 -3.4783 3.4498 0.3910 O.2 1 <0> -0.5792 8 N1 -3.3693 3.7573 2.5854 N.am 1 <0> -0.6868 9 C5 -4.5856 4.5739 2.5764 C.3 1 <0> 0.0715 10 C6 -4.8969 5.0268 3.9796 C.2 1 <0> 0.4568 11 O3 -4.1767 4.7010 4.8934 O.co2 1 <0> -0.6323 12 H2 -1.7973 1.5287 2.0812 H 1 <0> 0.1119 13 H3 -0.8140 2.9905 1.8275 H 1 <0> 0.1394 14 H4 -2.4739 0.2325 0.1376 H 1 <0> 0.4280 15 H5 -3.2751 1.5340 -0.5183 H 1 <0> 0.4299 16 H6 -2.9041 3.5892 3.4198 H 1 <0> 0.4143 17 H7 -4.4338 5.4448 1.9388 H 1 <0> 0.0786 18 H8 -5.4171 3.9829 2.1925 H 1 <0> 0.0770 19 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7039 20 N2 -2.3853 1.0396 -0.4775 N.4 1 <0> -0.6232 21 H9 -2.1380 0.7168 -1.4203 H 1 <0> 0.4318 22 O5 -5.9743 5.7923 4.2143 O.co2 1 <0> -0.7522 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 19 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 16 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 11 2 18 10 22 1 19 14 20 1 20 15 20 1 21 20 21 1 @MOLECULE ZINC01731778 22 21 0 0 0 SMALL USER_CHARGES 2-amino-4-(carboxymethylamino)-4-oxo-butanoic acid @ATOM 1 C1 1.0180 3.6060 1.4324 C.3 1 <0> -0.1533 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0061 3 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1436 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4600 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6183 6 C4 0.9539 5.1116 1.4213 C.2 1 <0> 0.5001 7 O2 1.0703 5.7158 0.3762 O.2 1 <0> -0.5792 8 N1 0.7673 5.7866 2.5729 N.am 1 <0> -0.6853 9 C5 0.7050 7.2502 2.5621 C.3 1 <0> 0.0708 10 C6 0.4913 7.7542 3.9662 C.2 1 <0> 0.4568 11 O3 0.4004 6.9711 4.8819 O.co2 1 <0> -0.6322 12 H2 0.0830 3.2053 1.8238 H 1 <0> 0.1395 13 H3 1.8449 3.2821 2.0644 H 1 <0> 0.1125 14 H4 3.2893 3.1803 0.1103 H 1 <0> 0.4276 15 H5 2.6906 3.2654 -1.4389 H 1 <0> 0.4289 16 H6 0.6742 5.3033 3.4087 H 1 <0> 0.4148 17 H7 1.6400 7.6508 2.1707 H 1 <0> 0.0776 18 H8 -0.1219 7.5740 1.9301 H 1 <0> 0.0791 19 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7041 20 N2 2.5472 3.5608 -0.4746 N.4 1 <0> -0.6244 21 H9 2.5780 4.5861 -0.4302 H 1 <0> 0.4312 22 O5 0.4020 9.0730 4.1996 O.co2 1 <0> -0.7517 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 19 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 16 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 11 2 18 10 22 1 19 14 20 1 20 15 20 1 21 20 21 1 @MOLECULE ZINC04096852 28 30 0 0 0 SMALL USER_CHARGES 2-amino-3-oxo-phenoxazine-1,9-dicarboxylic acid @ATOM 1 C1 0.1192 5.1964 0.0293 C.ar 1 <0> -0.0846 2 C2 0.0673 3.8094 0.0219 C.ar 1 <0> -0.1048 3 C3 1.2384 3.0648 0.0067 C.ar 1 <0> -0.0270 4 C4 2.4915 3.7313 0.0043 C.ar 1 <0> 0.0449 5 C5 2.5233 5.1401 0.0065 C.ar 1 <0> 0.0536 6 C6 1.3289 5.8569 0.0218 C.ar 1 <0> -0.1376 7 O1 3.7031 5.7993 -0.0012 O.3 1 <0> -0.2011 8 C7 4.8542 5.0952 0.0002 C.2 1 <0> 0.1633 9 C8 6.0715 5.7359 -0.0026 C.2 1 <0> -0.2994 10 C9 7.2659 5.0072 -0.0125 C.2 1 <0> 0.4373 11 O2 8.3331 5.6005 -0.0145 O.2 1 <0> -0.5059 12 C10 7.2537 3.5341 -0.0212 C.2 1 <0> 0.1190 13 C11 6.0451 2.8527 -0.0185 C.2 1 <0> -0.1403 14 C12 4.7944 3.6254 -0.0076 C.2 1 <0> 0.1633 15 N1 3.6245 3.0177 -0.0053 N.2 1 <0> -0.3141 16 C13 6.0156 1.3839 -0.0261 C.2 1 <0> 0.5259 17 O3 5.9976 0.7817 -1.0820 O.co2 1 <0> -0.6251 18 N2 8.4385 2.8352 -0.0309 N.pl3 1 <0> -0.8365 19 C14 1.1812 1.5909 -0.0007 C.2 1 <0> 0.4715 20 O4 2.2089 0.9431 -0.0140 O.co2 1 <0> -0.5491 21 H1 -0.7991 5.7647 0.0408 H 1 <0> 0.1339 22 H2 -0.8888 3.3073 0.0276 H 1 <0> 0.1458 23 H3 1.3509 6.9367 0.0281 H 1 <0> 0.1331 24 H4 6.1057 6.8153 0.0032 H 1 <0> 0.1459 25 H5 9.2830 3.3124 -0.0320 H 1 <0> 0.3958 26 H6 8.4295 1.8653 -0.0365 H 1 <0> 0.4091 27 O5 6.0084 0.7038 1.1381 O.co2 1 <0> -0.7488 28 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7684 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 19 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 1 14 8 14 1 15 8 9 2 16 9 10 1 17 9 24 1 18 10 11 2 19 10 12 1 20 12 13 2 21 12 18 1 22 13 14 1 23 13 16 1 24 14 15 2 25 16 17 2 26 16 27 1 27 18 25 1 28 18 26 1 29 19 20 2 30 19 28 1 @MOLECULE ZINC02390911 37 36 0 0 0 SMALL USER_CHARGES 6-amino-2-(2-amino-3-carboxy-propanoyl)amino-hexanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1174 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1544 3 C3 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0049 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1117 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0986 6 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0956 7 C6 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4511 8 O1 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6156 9 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.6796 10 C7 -1.5740 3.7373 2.0189 C.2 1 <0> 0.5038 11 O2 -2.4799 3.1552 2.5768 O.2 1 <0> -0.5357 12 C8 -1.4874 5.2402 2.0896 C.3 1 <0> 0.0414 13 H2 -1.1808 5.6325 1.1200 H 1 <0> 0.1517 14 C9 -0.4609 5.6425 3.1503 C.3 1 <0> -0.1797 15 C10 -0.2842 7.1391 3.1362 C.2 1 <0> 0.4591 16 O3 -0.9146 7.8145 2.3576 O.co2 1 <0> -0.6541 17 H3 -1.7753 1.2154 -1.2238 H 1 <0> 0.0741 18 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0695 19 H5 0.9860 1.4765 -2.4981 H 1 <0> 0.0884 20 H6 -0.0218 0.0093 -2.4963 H 1 <0> 0.0906 21 H7 -1.7991 1.2288 -3.7221 H 1 <0> 0.1334 22 H8 -0.7913 2.6960 -3.7239 H 1 <0> 0.1300 23 H9 -0.0052 0.1268 -4.9361 H 1 <0> 0.4372 24 H10 -0.5588 1.4541 -5.7714 H 1 <0> 0.4371 25 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0956 26 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0694 27 H13 0.0799 3.5058 0.8893 H 1 <0> 0.3996 28 H14 -0.8113 5.3273 4.1331 H 1 <0> 0.1002 29 H15 0.4931 5.1620 2.9334 H 1 <0> 0.1205 30 H16 -3.1086 5.4412 3.3426 H 1 <0> 0.4347 31 H17 -2.7864 6.7989 2.4378 H 1 <0> 0.4486 32 N2 -0.0665 1.1436 -4.9354 N.4 1 <0> -0.6474 33 H18 0.8821 1.5364 -4.9399 H 1 <0> 0.4392 34 O4 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7561 35 O5 0.5736 7.7217 3.9886 O.co2 1 <0> -0.7186 36 N3 -2.8158 5.7808 2.4279 N.4 1 <0> -0.6201 37 H19 -3.4954 5.4721 1.7227 H 1 <0> 0.4258 @BOND 1 1 2 1 2 1 4 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 32 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 34 1 19 9 10 am 20 9 27 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 36 1 26 14 15 1 27 14 28 1 28 14 29 1 29 15 16 2 30 15 35 1 31 23 32 1 32 24 32 1 33 30 36 1 34 31 36 1 35 32 33 1 36 36 37 1 @MOLECULE ZINC00895230 18 17 0 0 0 SMALL USER_CHARGES 2-ureidobutanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1494 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1407 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0862 4 C3 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4619 5 O1 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6436 6 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.6893 7 C4 -1.5740 3.7373 2.0189 C.2 1 <0> 0.7144 8 O2 -2.4822 3.1537 2.5782 O.2 1 <0> -0.6120 9 N2 -1.4966 5.0814 2.0821 N.am 1 <0> -0.8794 10 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4629 11 O3 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6325 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0862 13 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0586 14 H4 0.0799 3.5058 0.8893 H 1 <0> 0.3825 15 H5 -0.7720 5.5470 1.6359 H 1 <0> 0.3869 16 H6 -2.1654 5.5831 2.5739 H 1 <0> 0.3996 17 O4 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7797 18 O5 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7939 @BOND 1 1 2 1 2 1 10 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 17 1 10 6 7 am 11 6 14 1 12 7 8 2 13 7 9 am 14 9 15 1 15 9 16 1 16 10 11 2 17 10 18 1 @MOLECULE ZINC04632115 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1086 2 C2 1.1645 2.0989 0.0022 C.ar 1 <0> -0.1234 3 C3 2.3843 1.4409 -0.0129 C.ar 1 <0> -0.0779 4 C4 2.4187 0.0511 -0.0207 C.ar 1 <0> -0.1268 5 C5 1.2163 -0.6779 -0.0131 C.ar 1 <0> -0.0925 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0894 7 C7 1.2619 -2.1575 -0.0209 C.2 1 <0> 0.4199 8 O1 0.2284 -2.7981 -0.0149 O.2 1 <0> -0.5229 9 C8 2.5538 -2.8497 -0.0364 C.2 1 <0> -0.4670 10 C9 3.7114 -2.1571 -0.0433 C.2 1 <0> 0.2463 11 C10 3.7064 -0.6750 -0.0363 C.2 1 <0> 0.3896 12 O2 4.7539 -0.0607 -0.0435 O.2 1 <0> -0.4341 13 O3 4.8896 -2.8226 -0.0567 O.3 1 <0> -0.6521 14 H1 -0.9613 1.9058 0.0260 H 1 <0> 0.1264 15 H2 1.1373 3.1785 0.0079 H 1 <0> 0.1266 16 H3 3.3047 2.0059 -0.0190 H 1 <0> 0.1338 17 H4 -0.9248 -0.5583 0.0078 H 1 <0> 0.1359 18 H5 2.5794 -3.9294 -0.0420 H 1 <0> 0.1160 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 18 1 17 10 11 1 18 10 13 1 19 11 12 2 @MOLECULE ZINC00902052 22 21 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-isopropyl-butanedioic acid @ATOM 1 C1 -2.7637 3.5719 -1.2147 C.3 1 <0> -0.1415 2 C2 -1.4284 2.8250 -1.2251 C.3 1 <0> -0.0685 3 C3 -0.2791 3.8349 -1.2251 C.3 1 <0> -0.1526 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1411 5 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0752 6 C5 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0868 7 H2 -3.4279 1.4595 -0.0633 H 1 <0> 0.0768 8 C6 -2.4537 0.1402 1.3022 C.2 1 <0> 0.4528 9 O1 -2.2332 -1.0475 1.2765 O.co2 1 <0> -0.6240 10 O2 -2.3318 0.0409 -1.0903 O.3 1 <0> -0.5831 11 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4732 12 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6160 13 H3 -2.8257 4.1928 -0.3210 H 1 <0> 0.0466 14 H4 -2.8341 4.2025 -2.1009 H 1 <0> 0.0374 15 H5 -3.5824 2.8524 -1.2147 H 1 <0> 0.0527 16 H6 -1.3664 2.2040 -2.1188 H 1 <0> 0.0591 17 H7 0.6722 3.3028 -1.2325 H 1 <0> 0.1032 18 H8 -0.3495 4.4655 -2.1113 H 1 <0> 0.0190 19 H9 -0.3411 4.4559 -0.3314 H 1 <0> 0.0369 20 H10 -1.5076 -0.4648 -1.0825 H 1 <0> 0.3851 21 O4 -2.6763 0.7563 2.4737 O.co2 1 <0> -0.7981 22 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7796 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 11 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 21 1 19 10 20 1 20 11 12 2 21 11 22 1 @MOLECULE ZINC00389532 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1294 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1377 3 C3 0.5946 -0.6645 0.9873 C.2 1 <0> -0.1276 4 C4 0.6147 -2.1421 0.9792 C.ar 1 <0> -0.0415 5 C5 0.0155 -2.8440 -0.0677 C.ar 1 <0> -0.1076 6 C6 0.0352 -4.2231 -0.0737 C.ar 1 <0> -0.0960 7 C7 0.6497 -4.9169 0.9583 C.ar 1 <0> 0.0283 8 C8 1.2504 -4.2215 2.0068 C.ar 1 <0> 0.0346 9 C9 1.2378 -2.8388 2.0154 C.ar 1 <0> -0.0935 10 O1 1.7777 -5.1253 2.8839 O.3 1 <0> -0.3089 11 C10 1.1397 -6.3784 2.5743 C.3 1 <0> 0.2130 12 O2 0.8019 -6.2553 1.1802 O.3 1 <0> -0.3086 13 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0695 14 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0646 15 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0695 16 H4 -0.4659 -0.5460 -0.8065 H 1 <0> 0.1147 17 H5 1.0626 -0.1225 1.7958 H 1 <0> 0.1218 18 H6 -0.4640 -2.3073 -0.8729 H 1 <0> 0.1406 19 H7 -0.4297 -4.7645 -0.8844 H 1 <0> 0.1376 20 H8 1.7061 -2.2988 2.8250 H 1 <0> 0.1375 21 H9 1.8295 -7.2079 2.7294 H 1 <0> 0.1333 22 H10 0.2404 -6.5092 3.1761 H 1 <0> 0.0857 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 17 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 19 1 15 7 12 1 16 7 8 ar 17 8 9 ar 18 8 10 1 19 9 20 1 20 10 11 1 21 11 12 1 22 11 21 1 23 11 22 1 @MOLECULE ZINC03008621 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1463 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1230 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0933 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1611 5 C5 -2.8413 -2.5937 0.1410 C.3 1 <0> -0.0933 6 C6 -2.8102 -4.1189 0.2579 C.3 1 <0> -0.1230 7 C7 -4.2389 -4.6491 0.3944 C.3 1 <0> -0.1463 8 C8 -0.8177 -2.5507 -1.2916 C.2 1 <0> 0.5037 9 O1 0.1892 -3.2381 -1.2799 O.co2 1 <0> -0.7065 10 O2 -1.3432 -2.2574 -2.3519 O.co2 1 <0> -0.7012 11 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0464 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0509 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0463 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0661 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0532 16 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0424 17 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0618 18 H8 -0.8102 -2.4233 0.8386 H 1 <0> 0.0561 19 H9 -3.3022 -2.1702 1.0333 H 1 <0> 0.0424 20 H10 -3.4202 -2.3083 -0.7374 H 1 <0> 0.0618 21 H11 -2.3493 -4.5424 -0.6344 H 1 <0> 0.0661 22 H12 -2.2313 -4.4042 1.1363 H 1 <0> 0.0532 23 H13 -4.2168 -5.7356 0.4777 H 1 <0> 0.0464 24 H14 -4.6999 -4.2256 1.2868 H 1 <0> 0.0463 25 H15 -4.8179 -4.3637 -0.4839 H 1 <0> 0.0509 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 8 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 23 1 21 7 24 1 22 7 25 1 23 8 9 2 24 8 10 1 @MOLECULE ZINC00389513 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5007 1.4544 0.0808 C.3 1 <0> -0.1191 2 C2 -0.2294 -0.0273 0.0358 C.ar 1 <0> -0.0276 3 C3 -0.3285 -0.7124 -1.1577 C.ar 1 <0> -0.1365 4 C4 -0.0798 -2.0726 -1.2007 C.ar 1 <0> -0.0980 5 C5 0.2698 -2.7550 -0.0487 C.ar 1 <0> -0.1364 6 C6 0.3728 -2.0819 1.1509 C.ar 1 <0> -0.0808 7 C7 0.1283 -0.7084 1.2002 C.ar 1 <0> -0.1309 8 C8 0.2424 0.0206 2.4814 C.2 1 <0> 0.5423 9 O1 0.1399 1.2316 2.5029 O.2 1 <0> -0.5512 10 N1 0.4601 -0.6577 3.6255 N.am 1 <0> -0.6932 11 C9 0.5732 0.0646 4.8951 C.3 1 <0> 0.0504 12 C10 0.8137 -0.9178 6.0122 C.2 1 <0> 0.4903 13 O2 0.8842 -2.1107 5.7704 O.co2 1 <0> -0.6923 14 O3 0.9379 -0.5196 7.1579 O.co2 1 <0> -0.6876 15 H1 0.4417 1.9984 0.0180 H 1 <0> 0.0731 16 H2 -1.1375 1.7328 -0.7589 H 1 <0> 0.0525 17 H3 -1.0026 1.7037 1.0157 H 1 <0> 0.0965 18 H4 -0.6012 -0.1858 -2.0603 H 1 <0> 0.1249 19 H5 -0.1591 -2.6043 -2.1373 H 1 <0> 0.1229 20 H6 0.4620 -3.8170 -0.0888 H 1 <0> 0.1265 21 H7 0.6457 -2.6156 2.0493 H 1 <0> 0.1322 22 H8 0.5420 -1.6241 3.6084 H 1 <0> 0.4070 23 H9 1.4066 0.7652 4.8415 H 1 <0> 0.0675 24 H10 -0.3500 0.6121 5.0851 H 1 <0> 0.0674 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 ar 10 4 19 1 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 21 1 15 7 8 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 22 1 20 11 12 1 21 11 23 1 22 11 24 1 23 12 13 2 24 12 14 1 @MOLECULE ZINC00902048 22 21 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-isopropyl-butanedioic acid @ATOM 1 C1 1.2921 1.4888 -2.5080 C.3 1 <0> -0.1647 2 C2 1.5654 2.9937 -2.4676 C.3 1 <0> -0.0702 3 C3 1.4593 3.5694 -3.8812 C.3 1 <0> -0.1470 4 C4 0.5380 3.6745 -1.5611 C.3 1 <0> -0.1391 5 H1 -0.4670 3.3921 -1.8749 H 1 <0> 0.0784 6 C5 0.7631 3.2331 -0.1136 C.3 1 <0> 0.0847 7 H2 0.1463 3.8381 0.5509 H 1 <0> 0.0916 8 C6 0.3856 1.7816 0.0335 C.2 1 <0> 0.4536 9 O1 1.2198 0.9704 0.3591 O.co2 1 <0> -0.6481 10 O2 2.1402 3.4041 0.2278 O.3 1 <0> -0.5489 11 C7 0.6935 5.1702 -1.6602 C.2 1 <0> 0.4732 12 O3 0.9574 5.8167 -0.6742 O.co2 1 <0> -0.6347 13 H3 0.2196 1.3166 -2.5979 H 1 <0> 0.0554 14 H4 1.8037 1.0495 -3.3644 H 1 <0> 0.0284 15 H5 1.6584 1.0283 -1.5905 H 1 <0> 0.0817 16 H6 2.5678 3.1706 -2.0776 H 1 <0> 0.0509 17 H7 1.6540 4.6415 -3.8524 H 1 <0> 0.1014 18 H8 2.1913 3.0844 -4.5269 H 1 <0> 0.0161 19 H9 0.4569 3.3925 -4.2712 H 1 <0> 0.0386 20 H10 2.7485 2.8937 -0.3241 H 1 <0> 0.3536 21 O4 -0.8774 1.3899 -0.1971 O.co2 1 <0> -0.7761 22 O5 0.5389 5.7840 -2.8438 O.co2 1 <0> -0.7789 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 11 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 21 1 19 10 20 1 20 11 12 2 21 11 22 1 @MOLECULE ZINC52957434 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0944 1.5263 -0.1201 C.3 1 <0> -0.0688 2 C2 -0.0505 0.0202 -0.0907 C.2 1 <0> -0.1748 3 C3 -1.0807 -0.8454 -0.0644 C.2 1 <0> -0.1163 4 C4 -0.7418 -2.2563 -0.0406 C.2 1 <0> -0.2133 5 C5 0.6238 -2.5293 -0.0718 C.2 1 <0> 0.0879 6 S1 1.3770 -1.0447 -0.0901 S.3 1 <0> 0.1606 7 N1 1.1872 -3.7946 -0.1169 N.pl3 1 <0> -0.6680 8 C6 0.7759 -4.6303 -1.1815 C.ar 1 <0> 0.0944 9 C7 1.7302 -5.1445 -2.0382 C.ar 1 <0> -0.1117 10 C8 1.3513 -5.9441 -3.1053 C.ar 1 <0> -0.1309 11 C9 0.0149 -6.2253 -3.3132 C.ar 1 <0> -0.1055 12 C10 -0.9459 -5.7252 -2.4574 C.ar 1 <0> -0.1158 13 C11 -0.5794 -4.9262 -1.3671 C.ar 1 <0> 0.1690 14 N2 -1.5605 -4.5108 -0.5207 N.2 1 <0> -0.6205 15 C12 -1.7264 -3.3603 0.0396 C.2 1 <0> 0.5341 16 N3 -2.8842 -3.1467 0.7528 N.pl3 1 <0> -0.5932 17 C13 -3.9636 -4.1457 0.7567 C.3 1 <0> 0.1269 18 C14 -4.3489 -4.4403 2.2103 C.3 1 <0> 0.0398 19 N4 -4.6668 -3.1798 2.8945 N.3 1 <0> -0.5426 20 C15 -3.4950 -2.2959 2.9543 C.3 1 <0> 0.0389 21 C16 -3.0721 -1.9161 1.5361 C.3 1 <0> 0.1148 22 C17 -5.2057 -3.4313 4.2377 C.3 1 <0> 0.0244 23 H1 0.9222 1.9190 -0.1423 H 1 <0> 0.0737 24 H2 -0.6310 1.8568 -1.0094 H 1 <0> 0.0816 25 H3 -0.6060 1.8924 0.7700 H 1 <0> 0.0802 26 H4 -2.1065 -0.5075 -0.0608 H 1 <0> 0.1456 27 H5 1.8293 -4.0917 0.5466 H 1 <0> 0.4180 28 H6 2.7746 -4.9225 -1.8762 H 1 <0> 0.1231 29 H7 2.0991 -6.3460 -3.7728 H 1 <0> 0.1261 30 H8 -0.2801 -6.8405 -4.1504 H 1 <0> 0.1258 31 H9 -1.9878 -5.9514 -2.6300 H 1 <0> 0.1270 32 H10 -4.8280 -3.7529 0.2212 H 1 <0> 0.0711 33 H11 -3.6171 -5.0610 0.2770 H 1 <0> 0.1044 34 H12 -5.2205 -5.0947 2.2301 H 1 <0> 0.0873 35 H13 -3.5156 -4.9284 2.7157 H 1 <0> 0.0374 36 H14 -3.7472 -1.3950 3.5137 H 1 <0> 0.0889 37 H15 -2.6736 -2.8139 3.4494 H 1 <0> 0.0369 38 H16 -2.1365 -1.3580 1.5715 H 1 <0> 0.0997 39 H17 -3.8491 -1.3049 1.0770 H 1 <0> 0.0767 40 H18 -4.4683 -3.9738 4.8294 H 1 <0> 0.0253 41 H19 -5.4324 -2.4814 4.7219 H 1 <0> 0.0703 42 H20 -6.1163 -4.0252 4.1585 H 1 <0> 0.0713 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 15 1 10 4 5 2 11 5 6 1 12 5 7 1 13 7 8 1 14 7 27 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 28 1 19 10 11 ar 20 10 29 1 21 11 12 ar 22 11 30 1 23 12 13 ar 24 12 31 1 25 13 14 1 26 14 15 2 27 15 16 1 28 16 21 1 29 16 17 1 30 17 18 1 31 17 32 1 32 17 33 1 33 18 19 1 34 18 34 1 35 18 35 1 36 19 20 1 37 19 22 1 38 20 21 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 22 42 1 @MOLECULE ZINC14767984 42 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1265 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1360 3 C3 0.5870 -0.6559 0.9746 C.2 1 <0> -0.1737 4 C4 0.6621 -2.1727 1.0561 C.3 1 <0> 0.0830 5 N1 1.5909 -2.5458 2.1212 N.3 1 <0> -0.4600 6 C5 1.3097 -1.9545 3.4412 C.3 1 <0> -0.0263 7 H1 2.2514 -1.4385 3.5112 H 1 <0> 0.0658 8 C6 1.7359 -2.8268 4.5838 C.3 1 <0> 0.0099 9 C7 3.2375 -2.9094 4.2665 C.2 1 <0> -0.1605 10 C8 4.3181 -3.4260 5.0596 C.ar 1 <0> -0.0954 11 C9 4.3836 -4.0083 6.3304 C.ar 1 <0> -0.0660 12 C10 5.6207 -4.4038 6.7730 C.ar 1 <0> -0.1472 13 C11 6.7647 -4.2380 6.0096 C.ar 1 <0> -0.0990 14 C12 6.7327 -3.6612 4.7521 C.ar 1 <0> -0.1305 15 C13 5.4899 -3.2505 4.2749 C.ar 1 <0> 0.0961 16 N2 5.1132 -2.6611 3.1012 N.pl3 1 <0> -0.5771 17 H2 5.7199 -2.4130 2.3858 H 1 <0> 0.4147 18 C14 3.7584 -2.4756 3.0816 C.2 1 <0> 0.0702 19 C15 2.9336 -1.9104 1.9422 C.3 1 <0> 0.1261 20 H3 3.3709 -2.1813 0.9735 H 1 <0> 0.0986 21 C16 2.7526 -0.3958 2.0473 C.3 1 <0> -0.1372 22 C17 1.2759 0.0167 2.1611 C.3 1 <0> -0.0486 23 H4 1.1488 1.1012 2.1516 H 1 <0> 0.1039 24 C18 0.6014 -0.6486 3.4033 C.3 1 <0> -0.1236 25 H5 -0.4695 -0.7918 3.2356 H 1 <0> 0.1032 26 C19 0.8395 0.1591 4.6528 C.2 1 <0> 0.3557 27 O1 -0.0925 0.4830 5.3491 O.2 1 <0> -0.4439 28 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0646 29 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0637 30 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0658 31 H9 -0.4659 -0.5460 -0.8065 H 1 <0> 0.1162 32 H10 -0.3261 -2.5757 1.2762 H 1 <0> 0.0960 33 H11 1.0165 -2.5726 0.1063 H 1 <0> 0.0915 34 H12 1.5581 -2.3567 5.5471 H 1 <0> 0.0843 35 H13 1.2656 -3.8089 4.5272 H 1 <0> 0.0891 36 H14 3.4993 -4.1411 6.9362 H 1 <0> 0.1297 37 H15 5.7056 -4.8607 7.7480 H 1 <0> 0.1191 38 H16 7.7118 -4.5720 6.4070 H 1 <0> 0.1217 39 H17 7.6309 -3.5354 4.1659 H 1 <0> 0.1268 40 H18 3.2957 -0.0254 2.9141 H 1 <0> 0.0758 41 H19 3.1731 0.0692 1.1534 H 1 <0> 0.0824 42 H20 1.8436 0.4484 4.9257 H 1 <0> 0.0976 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 31 1 7 3 22 1 8 3 4 1 9 4 5 1 10 4 32 1 11 4 33 1 12 5 19 1 13 5 6 1 14 6 7 1 15 6 24 1 16 6 8 1 17 8 9 1 18 8 34 1 19 8 35 1 20 9 18 2 21 9 10 1 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 11 36 1 26 12 13 ar 27 12 37 1 28 13 14 ar 29 13 38 1 30 14 15 ar 31 14 39 1 32 15 16 1 33 16 17 1 34 16 18 1 35 18 19 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 40 1 40 21 41 1 41 22 23 1 42 22 24 1 43 24 25 1 44 24 26 1 45 26 27 2 46 26 42 1 @MOLECULE ZINC03200634 29 28 0 0 0 SMALL USER_CHARGES 2-acetylamino-6-amino-hexanoic acid @ATOM 1 C1 -4.4172 0.9750 2.0947 C.3 1 <0> -0.1661 2 C2 -3.0456 1.5949 2.0214 C.2 1 <0> 0.5098 3 O1 -2.8267 2.6503 2.5774 O.2 1 <0> -0.5482 4 N1 -2.0622 0.9766 1.3380 N.am 1 <0> -0.7059 5 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0987 6 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0893 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1079 8 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1172 9 C6 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1527 10 C7 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0054 11 C8 0.0665 1.1846 2.4845 C.2 1 <0> 0.4528 12 O2 -0.4296 0.4729 3.3255 O.co2 1 <0> -0.6228 13 H2 -4.4221 0.0370 1.5395 H 1 <0> 0.0693 14 H3 -4.6736 0.7819 3.1364 H 1 <0> 0.0929 15 H4 -5.1481 1.6576 1.6611 H 1 <0> 0.0867 16 H5 -2.2373 0.1325 0.8933 H 1 <0> 0.3896 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0643 18 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0897 19 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0711 20 H9 -0.7675 2.6825 -1.2255 H 1 <0> 0.0735 21 H10 0.9860 1.4765 -2.4981 H 1 <0> 0.0888 22 H11 -0.0218 0.0093 -2.4963 H 1 <0> 0.0866 23 H12 -1.7991 1.2288 -3.7221 H 1 <0> 0.1330 24 H13 -0.7913 2.6960 -3.7239 H 1 <0> 0.1311 25 H14 -0.0052 0.1268 -4.9361 H 1 <0> 0.4358 26 H15 -0.5588 1.4541 -5.7714 H 1 <0> 0.4362 27 N2 -0.0665 1.1436 -4.9354 N.4 1 <0> -0.6470 28 H16 0.8821 1.5364 -4.9399 H 1 <0> 0.4390 29 O3 1.3260 1.6237 2.6348 O.co2 1 <0> -0.7653 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 17 1 14 7 18 1 15 8 9 1 16 8 19 1 17 8 20 1 18 9 10 1 19 9 21 1 20 9 22 1 21 10 23 1 22 10 24 1 23 10 27 1 24 11 12 2 25 11 29 1 26 25 27 1 27 26 27 1 28 27 28 1 @MOLECULE ZINC04096945 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1041 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0629 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.1123 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0952 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0666 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0987 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4879 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4802 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4831 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1555 11 H1 0.2116 3.9442 0.4555 H 1 <0> 0.1020 12 C8 1.2498 4.1207 -1.4298 C.3 1 <0> 0.0425 13 H2 2.1746 3.7675 -1.8860 H 1 <0> 0.1065 14 C9 1.2549 5.6372 -1.3585 C.2 1 <0> 0.3745 15 O4 0.6483 6.3157 -2.1616 O.2 1 <0> -0.4199 16 C10 2.0302 6.2406 -0.2690 C.ar 1 <0> -0.2938 17 C11 2.3072 7.6168 -0.2638 C.ar 1 <0> 0.2251 18 C12 3.0302 8.1624 0.7818 C.ar 1 <0> -0.2174 19 C13 3.4789 7.3502 1.8163 C.ar 1 <0> 0.2009 20 C14 3.2128 5.9870 1.8135 C.ar 1 <0> -0.1969 21 C15 2.4932 5.4202 0.7763 C.ar 1 <0> 0.2092 22 O5 2.2468 4.0890 0.7733 O.3 1 <0> -0.2888 23 O6 4.1847 7.8944 2.8392 O.3 1 <0> -0.4890 24 O7 1.8697 8.4055 -1.2765 O.3 1 <0> -0.4785 25 O8 0.1285 3.6717 -2.1934 O.3 1 <0> -0.5328 26 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1420 27 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1424 28 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3978 29 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3920 30 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3917 31 H8 3.2463 9.2204 0.7940 H 1 <0> 0.1481 32 H9 3.5689 5.3674 2.6233 H 1 <0> 0.1513 33 H10 3.6377 8.1983 3.5765 H 1 <0> 0.4042 34 H11 0.9920 8.7837 -1.1295 H 1 <0> 0.4047 35 H12 0.1353 3.9682 -3.1138 H 1 <0> 0.3967 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 28 1 14 8 29 1 15 9 30 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 25 1 22 14 15 2 23 14 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 24 1 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 23 1 32 20 21 ar 33 20 32 1 34 21 22 1 35 23 33 1 36 24 34 1 37 25 35 1 @MOLECULE ZINC13517144 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0811 2 N1 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.5505 3 C2 -0.8540 2.8992 -1.3768 C.2 1 <0> 0.5933 4 O1 -0.3888 3.6909 -0.5766 O.2 1 <0> -0.5088 5 C3 -1.5378 3.3603 -2.5224 C.2 1 <0> -0.1520 6 C4 -2.0577 2.4349 -3.4185 C.2 1 <0> 0.3174 7 N2 -2.6471 3.1223 -4.4001 N.2 1 <0> -0.5006 8 H1 -1.6266 5.4627 -2.6323 H 1 <0> 0.4394 9 C5 -2.5289 4.4061 -4.1753 C.2 1 <0> 0.2794 10 N3 -1.8516 4.6060 -3.0278 N.pl3 1 <0> -0.5173 11 N4 -1.8883 1.0845 -3.1590 N.am 1 <0> -0.6108 12 H2 -2.2446 0.4246 -3.7742 H 1 <0> 0.4399 13 C6 -1.2246 0.6867 -2.0571 C.2 1 <0> 0.7128 14 O2 -1.0815 -0.5027 -1.8484 O.2 1 <0> -0.5318 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1069 16 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0827 17 H5 -0.5229 1.4373 0.9048 H 1 <0> 0.0828 18 H6 -2.9152 5.1872 -4.8133 H 1 <0> 0.2363 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 13 am 6 2 3 am 7 3 4 2 8 3 5 1 9 5 10 1 10 5 6 2 11 6 7 1 12 6 11 1 13 7 9 2 14 8 10 1 15 9 10 1 16 9 18 1 17 11 12 1 18 11 13 am 19 13 14 2 @MOLECULE ZINC05443821 26 26 0 0 0 SMALL USER_CHARGES 3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 2.4036 5.2420 -0.1556 C.3 1 <0> 0.0789 2 C2 2.5380 3.7192 -0.0928 C.3 1 <0> 0.0535 3 H1 3.1207 3.4416 0.7855 H 1 <0> 0.0986 4 C3 1.1466 3.0871 -0.0035 C.3 1 <0> 0.0957 5 H2 0.5498 3.3973 -0.8613 H 1 <0> 0.0870 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0948 7 H3 1.8400 1.2460 0.8824 H 1 <0> 0.1054 8 C5 2.0421 1.1279 -1.2616 C.3 1 <0> -0.0235 9 H4 1.4630 1.3975 -2.1448 H 1 <0> 0.1712 10 C6 3.3990 1.8357 -1.3023 C.3 1 <0> 0.2504 11 H5 3.9236 1.5635 -2.2182 H 1 <0> 0.1329 12 O1 3.1981 3.2502 -1.2703 O.3 1 <0> -0.3516 13 O2 4.1775 1.4392 -0.1715 O.3 1 <0> -0.5865 14 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5279 15 O4 0.5068 3.5094 1.2025 O.3 1 <0> -0.5381 16 O5 3.7027 5.8366 -0.1229 O.3 1 <0> -0.5629 17 H6 1.8979 5.5244 -1.0789 H 1 <0> 0.0643 18 H7 1.8227 5.5910 0.6982 H 1 <0> 0.0718 19 H8 5.0520 1.8500 -0.1325 H 1 <0> 0.4215 20 H9 2.7446 -0.6367 -2.0558 H 1 <0> 0.4470 21 H10 2.7282 -0.6080 -0.3931 H 1 <0> 0.4458 22 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3756 23 H12 0.3854 4.4664 1.2691 H 1 <0> 0.3951 24 H13 3.6940 6.8029 -0.1594 H 1 <0> 0.3951 25 N1 2.2235 -0.3342 -1.2345 N.4 1 <0> -0.6352 26 H14 1.3028 -0.7886 -1.2357 H 1 <0> 0.4410 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 25 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 19 1 21 14 22 1 22 15 23 1 23 16 24 1 24 20 25 1 25 21 25 1 26 25 26 1 @MOLECULE ZINC04096947 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1046 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0611 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.1124 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0952 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0666 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0995 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4872 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4802 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4827 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1539 11 H1 0.1698 3.9479 -0.3298 H 1 <0> 0.1019 12 C8 1.4024 4.1074 1.4362 C.3 1 <0> 0.0433 13 H2 2.3702 3.7504 1.7884 H 1 <0> 0.1050 14 C9 1.4006 5.6244 1.3789 C.2 1 <0> 0.3698 15 O4 0.8837 6.2951 2.2485 O.2 1 <0> -0.4133 16 C10 2.0561 6.2383 0.2189 C.ar 1 <0> -0.2926 17 C11 2.3318 7.6147 0.1971 C.ar 1 <0> 0.2235 18 C12 2.9399 8.1703 -0.9143 C.ar 1 <0> -0.2168 19 C13 3.2758 7.3680 -1.9980 C.ar 1 <0> 0.2008 20 C14 3.0108 6.0047 -1.9797 C.ar 1 <0> -0.1974 21 C15 2.4052 5.4279 -0.8772 C.ar 1 <0> 0.2087 22 O5 2.1599 4.0966 -0.8605 O.3 1 <0> -0.2883 23 O6 3.8685 7.9221 -3.0854 O.3 1 <0> -0.4893 24 O7 2.0039 8.3939 1.2575 O.3 1 <0> -0.4750 25 O8 0.3683 3.6508 2.3103 O.3 1 <0> -0.5315 26 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1420 27 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1411 28 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3975 29 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3921 30 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3909 31 H8 3.1534 9.2286 -0.9398 H 1 <0> 0.1481 32 H9 3.2780 5.3929 -2.8287 H 1 <0> 0.1516 33 H10 4.8345 7.9335 -3.0439 H 1 <0> 0.4042 34 H11 2.7018 8.4667 1.9228 H 1 <0> 0.4009 35 H12 0.4729 3.9387 3.2275 H 1 <0> 0.3958 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 28 1 14 8 29 1 15 9 30 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 25 1 22 14 15 2 23 14 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 24 1 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 23 1 32 20 21 ar 33 20 32 1 34 21 22 1 35 23 33 1 36 24 34 1 37 25 35 1 @MOLECULE ZINC12496591 65 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1378 0.8717 -1.3743 C.3 1 <0> -0.1298 2 C2 1.1392 1.4277 -0.6905 C.3 1 <0> -0.1227 3 C3 2.2496 0.6026 -1.3877 C.3 1 <0> 0.1214 4 H1 2.4967 1.0403 -2.3549 H 1 <0> 0.0924 5 N1 1.6669 -0.7398 -1.5657 N.am 1 <0> -0.5935 6 C4 0.2016 -0.6196 -1.5800 C.3 1 <0> 0.0926 7 C5 2.3622 -1.8871 -1.6949 C.2 1 <0> 0.5297 8 O1 3.5701 -1.8797 -1.5858 O.2 1 <0> -0.5123 9 C6 1.6388 -3.1792 -1.9748 C.3 1 <0> 0.1337 10 H2 0.8212 -2.9942 -2.6715 H 1 <0> 0.1201 11 C7 1.0775 -3.7429 -0.6679 C.3 1 <0> -0.1172 12 C8 0.2157 -4.9704 -0.9704 C.3 1 <0> -0.1271 13 C9 -0.3372 -5.5256 0.3169 C.2 1 <0> 0.5063 14 O2 -0.0684 -4.9921 1.3724 O.2 1 <0> -0.5284 15 N2 -1.1303 -6.6151 0.2952 N.am 1 <0> -0.8577 16 N3 2.5719 -4.1440 -2.5619 N.am 1 <0> -0.6809 17 C10 2.1085 -5.1409 -3.3416 C.2 1 <0> 0.4949 18 O3 0.9191 -5.2393 -3.5572 O.2 1 <0> -0.5283 19 C11 3.0684 -6.1334 -3.9455 C.3 1 <0> -0.0272 20 N4 2.3212 -7.1122 -4.7464 N.4 1 <0> -0.6203 21 C12 3.4768 0.5328 -0.5158 C.2 1 <0> 0.5134 22 O4 3.5733 -0.3339 0.3271 O.2 1 <0> -0.5153 23 N5 4.4671 1.4335 -0.6727 N.am 1 <0> -0.6967 24 C13 5.6601 1.3656 0.1749 C.3 1 <0> 0.0819 25 H3 5.8970 0.3227 0.3858 H 1 <0> 0.0836 26 C14 6.8382 2.0198 -0.5496 C.3 1 <0> -0.1081 27 C15 7.1830 1.2075 -1.7995 C.3 1 <0> -0.1270 28 C16 8.3612 1.8617 -2.5239 C.3 1 <0> 0.0889 29 N6 8.6913 1.0840 -3.7208 N.pl3 1 <0> -0.6888 30 C17 9.7186 1.4805 -4.5323 C.cat 1 <0> 0.7379 31 N7 10.0187 0.7734 -5.6204 N.pl3 1 <0> -0.8007 32 N8 10.4188 2.5737 -4.2343 N.pl3 1 <0> -0.7924 33 C18 5.3992 2.0931 1.4686 C.2 1 <0> 0.4866 34 O5 5.9608 1.7388 2.4911 O.co2 1 <0> -0.6868 35 O6 4.6266 3.0360 1.4927 O.co2 1 <0> -0.6846 36 H4 -1.0042 0.9837 -0.7225 H 1 <0> 0.0934 37 H5 -0.3080 1.3641 -2.3318 H 1 <0> 0.0827 38 H6 1.2585 2.4922 -0.8922 H 1 <0> 0.0993 39 H7 1.1238 1.2341 0.3821 H 1 <0> 0.0908 40 H8 -0.2268 -1.2122 -0.7716 H 1 <0> 0.0774 41 H9 -0.1889 -0.9599 -2.5391 H 1 <0> 0.0749 42 H10 1.9002 -4.0291 -0.0126 H 1 <0> 0.0901 43 H11 0.4688 -2.9838 -0.1765 H 1 <0> 0.0984 44 H12 -0.6070 -4.6841 -1.6256 H 1 <0> 0.1029 45 H13 0.8243 -5.7294 -1.4618 H 1 <0> 0.0832 46 H14 -1.3453 -7.0418 -0.5489 H 1 <0> 0.3987 47 H15 -1.4862 -6.9724 1.1238 H 1 <0> 0.4057 48 H16 3.5232 -4.0653 -2.3894 H 1 <0> 0.4212 49 H17 3.7797 -5.6089 -4.5835 H 1 <0> 0.1648 50 H18 3.6058 -6.6494 -3.1499 H 1 <0> 0.1665 51 H19 1.6628 -7.5977 -4.1558 H 1 <0> 0.4427 52 H20 1.8237 -6.6345 -5.4829 H 1 <0> 0.4426 53 H21 4.3899 2.1266 -1.3468 H 1 <0> 0.3877 54 H22 6.5681 3.0353 -0.8392 H 1 <0> 0.0738 55 H23 7.7021 2.0490 0.1145 H 1 <0> 0.0848 56 H24 7.4531 0.1920 -1.5099 H 1 <0> 0.0788 57 H25 6.3191 1.1783 -2.4635 H 1 <0> 0.0760 58 H26 8.0910 2.8772 -2.8136 H 1 <0> 0.0941 59 H27 9.2251 1.8909 -1.8599 H 1 <0> 0.0952 60 H28 8.1814 0.2879 -3.9378 H 1 <0> 0.4328 61 H29 9.5088 -0.0227 -5.8374 H 1 <0> 0.4376 62 H30 10.2002 3.0886 -3.4419 H 1 <0> 0.4422 63 H31 11.1472 2.8549 -4.8098 H 1 <0> 0.4391 64 H32 10.7472 1.0546 -6.1959 H 1 <0> 0.4391 65 H33 2.9638 -7.7767 -5.1508 H 1 <0> 0.4456 @BOND 1 1 6 1 2 1 2 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 5 1 10 3 21 1 11 5 6 1 12 5 7 am 13 6 40 1 14 6 41 1 15 7 8 2 16 7 9 1 17 9 10 1 18 9 11 1 19 9 16 1 20 11 12 1 21 11 42 1 22 11 43 1 23 12 13 1 24 12 44 1 25 12 45 1 26 13 14 2 27 13 15 am 28 15 46 1 29 15 47 1 30 16 17 am 31 16 48 1 32 17 18 2 33 17 19 1 34 19 20 1 35 19 49 1 36 19 50 1 37 20 51 1 38 20 52 1 39 20 65 1 40 21 22 2 41 21 23 am 42 23 24 1 43 23 53 1 44 24 25 1 45 24 26 1 46 24 33 1 47 26 27 1 48 26 54 1 49 26 55 1 50 27 28 1 51 27 56 1 52 27 57 1 53 28 29 1 54 28 58 1 55 28 59 1 56 29 30 1 57 29 60 1 58 30 31 2 59 30 32 1 60 31 61 1 61 31 64 1 62 32 62 1 63 32 63 1 64 33 34 2 65 33 35 1 @MOLECULE ZINC04096533 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3604 0.0095 C.2 1 <0> 0.1487 2 N1 1.2008 1.8124 0.0003 N.2 1 <0> -0.4259 3 C2 2.0687 0.7622 -0.0136 C.2 1 <0> -0.1359 4 C3 1.3057 -0.4009 -0.0126 C.2 1 <0> 0.3166 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4874 6 C4 -1.1691 -0.8842 0.0092 C.3 1 <0> 0.3057 7 H1 -0.9791 -1.7722 -0.5936 H 1 <0> 0.0983 8 C5 -1.5323 -1.2842 1.4564 C.3 1 <0> 0.0339 9 H2 -1.1595 -0.5424 2.1627 H 1 <0> 0.0851 10 C6 -3.0772 -1.3091 1.4626 C.3 1 <0> 0.0464 11 H3 -3.4681 -0.5796 2.1719 H 1 <0> 0.0872 12 C7 -3.4646 -0.9212 0.0183 C.3 1 <0> 0.0876 13 H4 -3.6286 -1.8150 -0.5836 H 1 <0> 0.0918 14 O1 -2.3298 -0.1805 -0.4840 O.3 1 <0> -0.3263 15 C8 -4.7183 -0.0442 0.0204 C.3 1 <0> 0.1419 16 O2 -5.1264 0.2066 -1.3259 O.3 1 <0> -0.7503 17 P1 -6.4141 1.0976 -1.7002 P.3 1 <0> 2.1307 18 O3 -7.6766 0.5225 -0.9724 O.2 1 <0> -1.1910 19 O4 -6.1763 2.5770 -1.2429 O.3 1 <0> -1.1856 20 O5 -6.6423 1.0603 -3.2497 O.3 1 <0> -1.1682 21 O6 -3.5556 -2.6182 1.7778 O.3 1 <0> -0.5362 22 O7 -1.0067 -2.5766 1.7656 O.3 1 <0> -0.5401 23 N3 1.7746 -1.6961 -0.0244 N.pl3 1 <0> -0.8380 24 C9 3.4825 0.8401 -0.0271 C.2 1 <0> 0.5677 25 O8 4.0359 1.9334 -0.0265 O.co2 1 <0> -0.6940 26 O9 4.1526 -0.1857 -0.0394 O.co2 1 <0> -0.7201 27 H5 -0.9072 1.9709 0.0254 H 1 <0> 0.2023 28 H6 -5.5192 -0.5567 0.5534 H 1 <0> 0.0576 29 H7 -4.4992 0.9016 0.5159 H 1 <0> 0.0453 30 H8 -3.2894 -2.9343 2.6520 H 1 <0> 0.3682 31 H9 -1.2054 -2.8776 2.6628 H 1 <0> 0.3745 32 H10 2.7295 -1.8662 -0.0344 H 1 <0> 0.4258 33 H11 1.1498 -2.4381 -0.0227 H 1 <0> 0.3836 @BOND 1 1 5 1 2 1 2 2 3 1 27 1 4 2 3 1 5 3 4 2 6 3 24 1 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 28 1 24 15 29 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 21 30 1 30 22 31 1 31 23 32 1 32 23 33 1 33 24 25 2 34 24 26 1 @MOLECULE ZINC00895664 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1285 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0050 3 C3 0.0219 -0.6703 1.1418 C.2 1 <0> -0.0348 4 O1 0.0404 -2.0303 1.1343 O.3 1 <0> -0.4859 5 O2 0.0001 -0.6778 -1.1796 O.3 1 <0> -0.4783 6 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0742 7 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0722 8 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0775 9 H4 0.0236 -0.1354 2.0800 H 1 <0> 0.1331 10 H5 0.0542 -2.4283 2.0155 H 1 <0> 0.3892 11 H6 -0.0151 -0.1052 -1.9587 H 1 <0> 0.3864 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 5 1 7 3 4 1 8 3 9 1 9 4 10 1 10 5 11 1 @MOLECULE ZINC00895635 46 50 0 0 0 SMALL USER_CHARGES methylBLAHone @ATOM 1 C1 -7.5558 5.9286 2.1035 C.3 1 <0> -0.0521 2 C2 -5.8272 4.4802 1.3598 C.3 1 <0> -0.0135 3 C3 -4.3786 4.8776 1.6233 C.3 1 <0> -0.1067 4 C4 -3.4473 4.0630 0.7660 C.ar 1 <0> -0.0458 5 C5 -2.5475 3.2448 1.4287 C.ar 1 <0> -0.1072 6 C6 -1.6637 2.4342 0.7292 C.ar 1 <0> 0.0841 7 C7 -1.6785 2.4416 -0.6642 C.ar 1 <0> 0.0443 8 C8 -2.5702 3.2544 -1.3320 C.ar 1 <0> -0.0498 9 C9 -3.4588 4.0920 -0.6270 C.ar 1 <0> -0.1507 10 C10 -4.3616 4.9179 -1.4309 C.2 1 <0> 0.3864 11 O1 -4.7171 4.5014 -2.5204 O.2 1 <0> -0.4133 12 C11 -4.8192 6.2831 -1.0218 C.3 1 <0> -0.1259 13 C12 -6.0819 6.6713 -1.7456 C.ar 1 <0> -0.0769 14 C13 -5.9830 7.5069 -2.8486 C.ar 1 <0> -0.0762 15 C14 -7.1155 7.8901 -3.5384 C.ar 1 <0> -0.0738 16 C15 -8.3618 7.4411 -3.1280 C.ar 1 <0> 0.0586 17 C16 -8.4601 6.6012 -2.0264 C.ar 1 <0> 0.0618 18 C17 -7.3140 6.2094 -1.3370 C.ar 1 <0> -0.1102 19 C18 -7.4681 5.2711 -0.1733 C.3 1 <0> 0.0427 20 O2 -9.7703 6.2941 -1.8139 O.3 1 <0> -0.3057 21 C19 -10.5424 7.1031 -2.7082 C.3 1 <0> 0.2175 22 O3 -9.6065 7.6734 -3.6282 O.3 1 <0> -0.2943 23 O4 -0.7359 1.5751 -1.1262 O.3 1 <0> -0.2971 24 C20 -0.0127 1.0863 0.0080 C.3 1 <0> 0.2154 25 O5 -0.7135 1.5637 1.1620 O.3 1 <0> -0.2955 26 H1 -8.0803 4.9989 2.3242 H 1 <0> 0.1223 27 H2 -7.0025 6.2517 2.9853 H 1 <0> 0.1320 28 H3 -8.2782 6.6964 1.8264 H 1 <0> 0.1273 29 H4 -6.2794 4.0795 2.2626 H 1 <0> 0.1441 30 H5 -5.8778 3.7602 0.5514 H 1 <0> 0.1324 31 H6 -4.2214 5.9360 1.4568 H 1 <0> 0.1093 32 H7 -4.1470 4.6649 2.6767 H 1 <0> 0.1227 33 H8 -2.5418 3.2368 2.5094 H 1 <0> 0.1504 34 H9 -2.5913 3.2572 -2.4129 H 1 <0> 0.1512 35 H10 -4.9864 6.2971 -0.0360 H 1 <0> 0.0747 36 H11 -4.0379 7.0054 -1.2922 H 1 <0> 0.1450 37 H12 -5.0124 7.8564 -3.1701 H 1 <0> 0.1530 38 H13 -7.0321 8.5377 -4.3985 H 1 <0> 0.1530 39 H14 -8.4986 5.2919 0.1795 H 1 <0> 0.1408 40 H15 -7.1918 4.2655 -0.4629 H 1 <0> 0.1389 41 H16 -11.0539 7.8910 -2.1549 H 1 <0> 0.1036 42 H17 -11.2670 6.4869 -3.2408 H 1 <0> 0.1276 43 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.1244 44 H19 1.0063 1.4738 0.0004 H 1 <0> 0.1082 45 N1 -6.6481 5.6448 0.9863 N.4 1 <0> -0.4065 46 H20 -6.0584 6.4580 0.7736 H 1 <0> 0.4295 @BOND 1 1 26 1 2 1 27 1 3 1 28 1 4 1 45 1 5 2 3 1 6 2 29 1 7 2 30 1 8 2 45 1 9 3 4 1 10 3 31 1 11 3 32 1 12 4 9 ar 13 4 5 ar 14 5 6 ar 15 5 33 1 16 6 25 1 17 6 7 ar 18 7 8 ar 19 7 23 1 20 8 9 ar 21 8 34 1 22 9 10 1 23 10 11 2 24 10 12 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 14 37 1 32 15 16 ar 33 15 38 1 34 16 22 1 35 16 17 ar 36 17 18 ar 37 17 20 1 38 18 19 1 39 19 39 1 40 19 40 1 41 19 45 1 42 20 21 1 43 21 22 1 44 21 41 1 45 21 42 1 46 23 24 1 47 24 25 1 48 24 43 1 49 24 44 1 50 45 46 1 @MOLECULE ZINC00895126 9 8 0 0 0 SMALL USER_CHARGES 3-oxopropanoic acid @ATOM 1 C1 -1.3278 1.8115 0.0182 C.3 1 <0> -0.2290 2 C2 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3757 3 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4950 4 C3 -2.1695 1.3518 -1.1442 C.2 1 <0> 0.4720 5 O2 -1.7450 0.5129 -1.9031 O.co2 1 <0> -0.6378 6 H1 -1.8092 1.6218 0.8739 H 1 <0> 0.0941 7 H2 -1.1455 2.8828 -0.0664 H 1 <0> 0.0882 8 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0924 9 O3 -3.3909 1.8744 -1.3365 O.co2 1 <0> -0.7607 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 8 1 7 4 5 2 8 4 9 1 @MOLECULE ZINC33954298 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2451 -0.1396 -0.2939 C.3 1 <0> -0.1472 2 C2 -1.8625 -1.6061 -0.5034 C.3 1 <0> -0.1073 3 C3 -3.1111 -2.4481 -0.5587 C.2 1 <0> -0.1580 4 C4 -3.3052 -3.2667 -1.5628 C.2 1 <0> -0.1513 5 C5 -2.2145 -3.4834 -2.5799 C.3 1 <0> -0.1284 6 C6 -1.9361 -4.9816 -2.7178 C.3 1 <0> 0.1433 7 H1 -2.8630 -5.5029 -2.9567 H 1 <0> 0.1068 8 C7 -0.9343 -5.2069 -3.8209 C.2 1 <0> -0.1986 9 C8 0.1827 -5.8835 -3.5759 C.2 1 <0> -0.1146 10 C9 1.1606 -6.1034 -4.6527 C.2 1 <0> -0.1493 11 C10 2.3166 -6.7027 -4.3881 C.2 1 <0> -0.1198 12 C11 2.5656 -7.2903 -3.0229 C.3 1 <0> -0.0835 13 C12 2.9546 -8.7395 -3.1632 C.2 1 <0> -0.1652 14 C13 4.0515 -9.1807 -2.5991 C.2 1 <0> -0.1374 15 C14 4.8341 -8.2870 -1.6719 C.3 1 <0> -0.0833 16 C15 5.0624 -8.9979 -0.3628 C.2 1 <0> -0.1713 17 C16 6.2759 -9.1136 0.1168 C.2 1 <0> -0.1328 18 C17 7.4229 -8.4046 -0.5562 C.3 1 <0> -0.0892 19 C18 8.1817 -7.5959 0.4642 C.2 1 <0> -0.1772 20 C19 9.4670 -7.7884 0.6283 C.2 1 <0> -0.1373 21 C20 10.1520 -8.9361 -0.0680 C.3 1 <0> -0.0824 22 C21 11.2418 -8.3931 -0.9946 C.3 1 <0> -0.1781 23 C22 11.9267 -9.5408 -1.6909 C.2 1 <0> 0.4878 24 O1 11.5758 -10.6867 -1.4668 O.co2 1 <0> -0.6991 25 O2 12.8318 -9.3233 -2.4783 O.co2 1 <0> -0.7081 26 O3 -1.4107 -5.4836 -1.4874 O.3 1 <0> -0.5550 27 H2 -1.3420 0.4694 -0.2539 H 1 <0> 0.0557 28 H3 -2.8720 0.1940 -1.1208 H 1 <0> 0.0535 29 H4 -2.7940 -0.0375 0.6423 H 1 <0> 0.0540 30 H5 -1.3137 -1.7082 -1.4396 H 1 <0> 0.0740 31 H6 -1.2356 -1.9398 0.3235 H 1 <0> 0.0695 32 H7 -3.8460 -2.3766 0.2295 H 1 <0> 0.1079 33 H8 -4.2468 -3.7864 -1.6617 H 1 <0> 0.1083 34 H9 -2.5309 -3.0826 -3.5429 H 1 <0> 0.0801 35 H10 -1.3077 -2.9738 -2.2544 H 1 <0> 0.0820 36 H11 -1.1243 -4.8184 -4.8105 H 1 <0> 0.1162 37 H12 0.3727 -6.2720 -2.5863 H 1 <0> 0.1263 38 H13 0.9389 -5.7778 -5.6583 H 1 <0> 0.1126 39 H14 3.0778 -6.7687 -5.1514 H 1 <0> 0.1151 40 H15 3.3715 -6.7435 -2.5335 H 1 <0> 0.0881 41 H16 1.6583 -7.2140 -2.4236 H 1 <0> 0.0806 42 H17 2.3291 -9.4143 -3.7287 H 1 <0> 0.1083 43 H18 4.3950 -10.1850 -2.7986 H 1 <0> 0.1117 44 H19 5.7949 -8.0445 -2.1260 H 1 <0> 0.0875 45 H20 4.2743 -7.3688 -1.4939 H 1 <0> 0.0792 46 H21 4.2255 -9.4119 0.1799 H 1 <0> 0.1058 47 H22 6.4544 -9.7172 0.9944 H 1 <0> 0.1090 48 H23 8.0902 -9.1394 -1.0067 H 1 <0> 0.0964 49 H24 7.0363 -7.7420 -1.3305 H 1 <0> 0.0799 50 H25 7.6658 -6.8577 1.0603 H 1 <0> 0.1011 51 H26 10.0358 -7.1247 1.2626 H 1 <0> 0.1027 52 H27 10.6016 -9.5953 0.6745 H 1 <0> 0.0699 53 H28 9.4214 -9.4937 -0.6540 H 1 <0> 0.0765 54 H29 10.7921 -7.7339 -1.7371 H 1 <0> 0.0555 55 H30 11.9724 -7.8356 -0.4085 H 1 <0> 0.0553 56 H31 -0.5841 -5.0639 -1.2123 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 2 19 8 36 1 20 9 10 1 21 9 37 1 22 10 11 2 23 10 38 1 24 11 12 1 25 11 39 1 26 12 13 1 27 12 40 1 28 12 41 1 29 13 14 2 30 13 42 1 31 14 15 1 32 14 43 1 33 15 16 1 34 15 44 1 35 15 45 1 36 16 17 2 37 16 46 1 38 17 18 1 39 17 47 1 40 18 19 1 41 18 48 1 42 18 49 1 43 19 20 2 44 19 50 1 45 20 21 1 46 20 51 1 47 21 22 1 48 21 52 1 49 21 53 1 50 22 23 1 51 22 54 1 52 22 55 1 53 23 24 2 54 23 25 1 55 26 56 1 @MOLECULE ZINC00900605 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1016 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1995 3 C3 0.0059 -0.6990 -1.1973 C.ar 1 <0> -0.2932 4 C4 0.0249 -2.0845 -1.1599 C.ar 1 <0> 0.1977 5 N1 0.0386 -2.6981 0.0118 N.ar 1 <0> -0.5753 6 C5 0.0345 -2.0039 1.1397 C.ar 1 <0> 0.5716 7 N2 0.0220 -0.6796 1.1391 N.ar 1 <0> -0.4846 8 N3 0.0493 -2.6805 2.3514 N.pl3 1 <0> -0.6120 9 C6 0.0452 -1.9751 3.5338 C.2 1 <0> 0.6812 10 O1 0.0268 -0.6244 3.5145 O.3 1 <0> -0.6822 11 N4 0.0591 -2.6091 4.6691 N.2 1 <0> -1.0859 12 S1 0.0542 -1.7607 6.0913 S.o2 1 <0> 2.6885 13 O2 1.2905 -1.0627 6.1521 O.2 1 <0> -1.0119 14 O3 -1.1999 -1.0965 6.1637 O.2 1 <0> -0.9758 15 C7 0.0763 -2.9391 7.4010 C.ar 1 <0> -0.5857 16 C8 1.1608 -3.0080 8.2509 C.ar 1 <0> -0.0402 17 C9 1.1796 -3.9324 9.2801 C.ar 1 <0> -0.1137 18 C10 0.1124 -4.7940 9.4643 C.ar 1 <0> -0.0957 19 C11 -0.9782 -4.7360 8.6220 C.ar 1 <0> -0.0913 20 C12 -1.0062 -3.8014 7.5846 C.ar 1 <0> -0.0198 21 C13 -2.1734 -3.7296 6.6820 C.2 1 <0> 0.4647 22 O4 -2.1928 -2.9190 5.7775 O.2 1 <0> -0.4128 23 O5 -3.2163 -4.5631 6.8619 O.3 1 <0> -0.3561 24 C14 -4.3111 -4.4382 5.9520 C.3 1 <0> 0.0367 25 C15 0.0292 -2.8820 -2.4386 C.3 1 <0> -0.0982 26 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0797 27 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0725 28 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0842 29 H4 -0.0060 -0.1725 -2.1402 H 1 <0> 0.1349 30 H5 0.0625 -3.6503 2.3652 H 1 <0> 0.4147 31 H6 1.9973 -2.3390 8.1123 H 1 <0> 0.1490 32 H7 2.0311 -3.9821 9.9425 H 1 <0> 0.1340 33 H8 0.1337 -5.5137 10.2692 H 1 <0> 0.1334 34 H9 -1.8104 -5.4089 8.7668 H 1 <0> 0.1416 35 H10 -4.7254 -3.4322 6.0180 H 1 <0> 0.0611 36 H11 -3.9617 -4.6214 4.9359 H 1 <0> 0.0619 37 H12 -5.0812 -5.1659 6.2081 H 1 <0> 0.0975 38 H13 1.0578 -3.0604 -2.7520 H 1 <0> 0.0789 39 H14 -0.4709 -3.8363 -2.2733 H 1 <0> 0.0769 40 H15 -0.4961 -2.3262 -3.2153 H 1 <0> 0.0755 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 29 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 6 7 ar 13 6 8 1 14 8 9 1 15 8 30 1 16 9 10 1 17 9 11 2 18 11 12 1 19 12 13 2 20 12 14 2 21 12 15 1 22 15 20 ar 23 15 16 ar 24 16 17 ar 25 16 31 1 26 17 18 ar 27 17 32 1 28 18 19 ar 29 18 33 1 30 19 20 ar 31 19 34 1 32 20 21 1 33 21 22 2 34 21 23 1 35 23 24 1 36 24 35 1 37 24 36 1 38 24 37 1 39 25 38 1 40 25 39 1 41 25 40 1 @MOLECULE ZINC40165198 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4678 2.5515 -1.6791 C.3 1 <0> -0.1535 2 C2 -1.2459 1.0494 -1.4907 C.3 1 <0> -0.1264 3 C3 -2.5985 0.3466 -1.3590 C.3 1 <0> -0.1202 4 C4 -2.3766 -1.1555 -1.1707 C.3 1 <0> -0.1182 5 C5 -3.7293 -1.8582 -1.0389 C.3 1 <0> -0.1467 6 C6 -3.5074 -3.3603 -0.8506 C.3 1 <0> 0.1357 7 H1 -2.8967 -3.7427 -1.6685 H 1 <0> 0.1009 8 C7 -4.8380 -4.0677 -0.8439 C.2 1 <0> -0.1869 9 C8 -5.1009 -5.0017 -1.7578 C.2 1 <0> -0.1089 10 C9 -6.3942 -5.6893 -1.7512 C.2 1 <0> -0.1264 11 C10 -6.6603 -6.6345 -2.6762 C.2 1 <0> -0.1091 12 C11 -5.6558 -6.9733 -3.6870 C.2 1 <0> -0.1228 13 C12 -5.9187 -7.9073 -4.6009 C.2 1 <0> -0.1704 14 C13 -4.8854 -8.2559 -5.6409 C.3 1 <0> 0.1419 15 H2 -3.9953 -7.6456 -5.4875 H 1 <0> 0.1014 16 C14 -4.5166 -9.7356 -5.5176 C.3 1 <0> -0.1271 17 C15 -3.3966 -10.0556 -6.4738 C.2 1 <0> -0.1752 18 C16 -2.3135 -10.6502 -6.0384 C.2 1 <0> -0.1368 19 C17 -2.2542 -11.1664 -4.6238 C.3 1 <0> -0.1063 20 C18 -1.8566 -12.6438 -4.6364 C.3 1 <0> -0.0862 21 C19 -1.7963 -13.1679 -3.2002 C.3 1 <0> -0.1838 22 C20 -1.4047 -14.6231 -3.2125 C.2 1 <0> 0.4877 23 O1 -1.1935 -15.1886 -4.2718 O.co2 1 <0> -0.6995 24 O2 -1.2992 -15.2350 -2.1632 O.co2 1 <0> -0.7091 25 O3 -5.4167 -8.0043 -6.9434 O.3 1 <0> -0.5561 26 O4 -2.8389 -3.5911 0.3911 O.3 1 <0> -0.5543 27 H3 -0.5041 3.0521 -1.7729 H 1 <0> 0.0530 28 H4 -2.0551 2.7217 -2.5814 H 1 <0> 0.0529 29 H5 -2.0022 2.9507 -0.8170 H 1 <0> 0.0525 30 H6 -0.7114 0.6502 -2.3528 H 1 <0> 0.0612 31 H7 -0.6586 0.8792 -0.5884 H 1 <0> 0.0612 32 H8 -3.1330 0.7458 -0.4970 H 1 <0> 0.0595 33 H9 -3.1858 0.5168 -2.2613 H 1 <0> 0.0598 34 H10 -1.8422 -1.5547 -2.0327 H 1 <0> 0.0620 35 H11 -1.7893 -1.3257 -0.2683 H 1 <0> 0.0690 36 H12 -4.2637 -1.4590 -0.1769 H 1 <0> 0.0656 37 H13 -4.3166 -1.6880 -1.9413 H 1 <0> 0.0722 38 H14 -5.5786 -3.8179 -0.0985 H 1 <0> 0.1132 39 H15 -4.3603 -5.2515 -2.5031 H 1 <0> 0.1181 40 H16 -7.1348 -5.4395 -1.0059 H 1 <0> 0.1179 41 H17 -7.6139 -7.1415 -2.6713 H 1 <0> 0.1191 42 H18 -4.7022 -6.4663 -3.6919 H 1 <0> 0.1179 43 H19 -6.8724 -8.4143 -4.5961 H 1 <0> 0.1152 44 H20 -4.1950 -9.9462 -4.4977 H 1 <0> 0.0898 45 H21 -5.3858 -10.3479 -5.7582 H 1 <0> 0.0717 46 H22 -3.4868 -9.7948 -7.5179 H 1 <0> 0.1095 47 H23 -1.4631 -10.7704 -6.6932 H 1 <0> 0.1080 48 H24 -1.5160 -10.5963 -4.0597 H 1 <0> 0.0642 49 H25 -3.2326 -11.0574 -4.1559 H 1 <0> 0.0685 50 H26 -2.5947 -13.2139 -5.2005 H 1 <0> 0.0586 51 H27 -0.8782 -12.7528 -5.1043 H 1 <0> 0.0590 52 H28 -1.0582 -12.5978 -2.6360 H 1 <0> 0.0552 53 H29 -2.7747 -13.0589 -2.7323 H 1 <0> 0.0542 54 H30 -6.2119 -8.5146 -7.1491 H 1 <0> 0.3737 55 H31 -3.3259 -3.2754 1.1646 H 1 <0> 0.3735 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 2 21 8 38 1 22 9 10 1 23 9 39 1 24 10 11 2 25 10 40 1 26 11 12 1 27 11 41 1 28 12 13 2 29 12 42 1 30 13 14 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 25 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC01849692 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0344 1.8630 -0.2744 C.3 1 <0> -0.0792 2 C2 -0.2416 2.8344 -1.4077 C.2 1 <0> 0.5011 3 O1 0.6987 3.4822 -1.8350 O.co2 1 <0> -0.6835 4 O2 -1.3496 2.9725 -1.8974 O.co2 1 <0> -0.6741 5 N1 1.3984 1.7720 0.0367 N.4 1 <0> -0.3096 6 C3 2.1364 1.3694 -1.1679 C.3 1 <0> -0.0958 7 C4 1.7666 -0.0448 -1.5345 C.2 1 <0> 0.4945 8 O3 0.9257 -0.6428 -0.8850 O.co2 1 <0> -0.6825 9 O4 2.3082 -0.5909 -2.4804 O.co2 1 <0> -0.6792 10 C5 1.8842 3.0807 0.4941 C.3 1 <0> -0.0953 11 C6 1.2552 3.4138 1.8225 C.2 1 <0> 0.4941 12 O5 0.4746 2.6333 2.3401 O.co2 1 <0> -0.6839 13 O6 1.5270 4.4638 2.3795 O.co2 1 <0> -0.6790 14 H1 -0.5759 2.2103 0.6055 H 1 <0> 0.1309 15 H2 -0.4061 0.8805 -0.5654 H 1 <0> 0.1346 16 H3 1.8806 2.0368 -1.9908 H 1 <0> 0.1574 17 H4 3.2075 1.4261 -0.9737 H 1 <0> 0.0951 18 H5 2.9682 3.0479 0.6035 H 1 <0> 0.0947 19 H6 1.6157 3.8436 -0.2366 H 1 <0> 0.1586 20 H7 1.5419 1.0871 0.7637 H 1 <0> 0.4011 @BOND 1 1 2 1 2 1 5 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 10 1 9 5 20 1 10 6 7 1 11 6 16 1 12 6 17 1 13 7 8 2 14 7 9 1 15 10 11 1 16 10 18 1 17 10 19 1 18 11 12 2 19 11 13 1 @MOLECULE ZINC40165199 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6976 2.5457 -1.4097 C.3 1 <0> -0.1535 2 C2 -1.4467 1.0442 -1.2560 C.3 1 <0> -0.1264 3 C3 -2.7853 0.3130 -1.1367 C.3 1 <0> -0.1202 4 C4 -2.5344 -1.1884 -0.9830 C.3 1 <0> -0.1181 5 C5 -3.8730 -1.9196 -0.8637 C.3 1 <0> -0.1467 6 C6 -3.6221 -3.4211 -0.7100 C.3 1 <0> 0.1362 7 H1 -3.0067 -3.7732 -1.5379 H 1 <0> 0.1014 8 C7 -4.9390 -4.1537 -0.7158 C.2 1 <0> -0.1891 9 C8 -5.1869 -5.0716 -1.6499 C.2 1 <0> -0.1070 10 C9 -6.4668 -5.7837 -1.6555 C.2 1 <0> -0.1300 11 C10 -6.7177 -6.7127 -2.6009 C.2 1 <0> -0.1065 12 C11 -5.7101 -7.0094 -3.6218 C.2 1 <0> -0.1361 13 C12 -5.9580 -7.9274 -4.5559 C.2 1 <0> -0.1718 14 C13 -4.9213 -8.2326 -5.6062 C.3 1 <0> 0.1406 15 H2 -5.3006 -7.9430 -6.5862 H 1 <0> 0.1084 16 C14 -4.6155 -9.7318 -5.6005 C.3 1 <0> -0.1258 17 C15 -3.6722 -10.0564 -6.7300 C.2 1 <0> -0.1723 18 C16 -2.5679 -10.7194 -6.4911 C.2 1 <0> -0.1344 19 C17 -2.3213 -11.3050 -5.1246 C.3 1 <0> -0.1048 20 C18 -2.0071 -12.7965 -5.2581 C.3 1 <0> -0.0865 21 C19 -1.7567 -13.3910 -3.8707 C.3 1 <0> -0.1837 22 C20 -1.4472 -14.8600 -4.0022 C.2 1 <0> 0.4876 23 O1 -1.4286 -15.3830 -5.1034 O.co2 1 <0> -0.6995 24 O2 -1.2154 -15.5256 -3.0073 O.co2 1 <0> -0.7092 25 O3 -3.7265 -7.5017 -5.3228 O.3 1 <0> -0.5558 26 O4 -2.9456 -3.6670 0.5245 O.3 1 <0> -0.5548 27 H3 -0.7439 3.0666 -1.4947 H 1 <0> 0.0530 28 H4 -2.2908 2.7250 -2.3065 H 1 <0> 0.0529 29 H5 -2.2369 2.9151 -0.5375 H 1 <0> 0.0524 30 H6 -0.9074 0.6748 -2.1282 H 1 <0> 0.0613 31 H7 -0.8535 0.8649 -0.3593 H 1 <0> 0.0611 32 H8 -3.3246 0.6824 -0.2645 H 1 <0> 0.0593 33 H9 -3.3785 0.4923 -2.0335 H 1 <0> 0.0598 34 H10 -1.9950 -1.5578 -1.8552 H 1 <0> 0.0622 35 H11 -1.9412 -1.3677 -0.0863 H 1 <0> 0.0688 36 H12 -4.4123 -1.5502 0.0085 H 1 <0> 0.0652 37 H13 -4.4661 -1.7403 -1.7604 H 1 <0> 0.0721 38 H14 -5.6819 -3.9349 0.0369 H 1 <0> 0.1123 39 H15 -4.4439 -5.2904 -2.4026 H 1 <0> 0.1191 40 H16 -7.2098 -5.5649 -0.9028 H 1 <0> 0.1167 41 H17 -7.6615 -7.2378 -2.6051 H 1 <0> 0.1175 42 H18 -4.7663 -6.4844 -3.6176 H 1 <0> 0.1247 43 H19 -6.9018 -8.4524 -4.5601 H 1 <0> 0.1189 44 H20 -4.1537 -10.0048 -4.6516 H 1 <0> 0.0844 45 H21 -5.5417 -10.2920 -5.7283 H 1 <0> 0.0782 46 H22 -3.9065 -9.7423 -7.7364 H 1 <0> 0.1047 47 H23 -1.8343 -10.8464 -7.2734 H 1 <0> 0.1072 48 H24 -1.4776 -10.7963 -4.6582 H 1 <0> 0.0641 49 H25 -3.2104 -11.1748 -4.5076 H 1 <0> 0.0676 50 H26 -2.8507 -13.3052 -5.7245 H 1 <0> 0.0585 51 H27 -1.1180 -12.9267 -5.8750 H 1 <0> 0.0589 52 H28 -0.9130 -12.8823 -3.4043 H 1 <0> 0.0551 53 H29 -2.6458 -13.2608 -3.2537 H 1 <0> 0.0541 54 H30 -3.3327 -7.7093 -4.4644 H 1 <0> 0.3745 55 H31 -3.4362 -3.3782 1.3062 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 2 21 8 38 1 22 9 10 1 23 9 39 1 24 10 11 2 25 10 40 1 26 11 12 1 27 11 41 1 28 12 13 2 29 12 42 1 30 13 14 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 25 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC00388731 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0307 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> -0.0555 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4902 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.2087 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5616 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4321 7 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0478 8 C5 2.7000 3.4183 1.1763 C.3 1 <0> 0.0405 9 H2 3.5101 2.6910 1.1234 H 1 <0> 0.1548 10 C6 3.2792 4.8328 1.1078 C.3 1 <0> 0.0505 11 O1 4.2597 4.9963 2.1344 O.3 1 <0> -0.5805 12 N3 1.9711 3.2483 2.4404 N.4 1 <0> -0.6306 13 H3 -0.8922 1.9965 0.0253 H 1 <0> 0.1834 14 H4 1.6529 -1.4057 -0.0218 H 1 <0> 0.2177 15 H5 2.2605 3.4145 -0.9326 H 1 <0> 0.1233 16 H6 0.8868 3.8690 0.1039 H 1 <0> 0.1022 17 H7 3.7433 4.9885 0.1339 H 1 <0> 0.0966 18 H8 2.4797 5.5600 1.2497 H 1 <0> 0.0733 19 H9 4.6699 5.8718 2.1506 H 1 <0> 0.4105 20 H10 1.5892 2.3155 2.4856 H 1 <0> 0.4334 21 H11 2.6025 3.3911 3.2145 H 1 <0> 0.4414 22 H12 1.2212 3.9216 2.4894 H 1 <0> 0.4284 @BOND 1 1 5 1 2 1 2 2 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 14 1 9 5 6 1 10 7 8 1 11 7 15 1 12 7 16 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 17 1 18 10 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE ZINC40165204 78 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1871 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1116 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0956 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1119 5 H2 1.7331 -0.0608 1.2995 H 1 <0> 0.0769 6 C4 -0.0697 -0.1880 2.5208 C.3 1 <0> -0.1186 7 C5 -0.3263 -1.5452 3.2311 C.3 1 <0> -0.1152 8 C6 0.8131 -2.4265 2.7079 C.3 1 <0> -0.0811 9 H3 1.7516 -2.1629 3.1955 H 1 <0> 0.0691 10 C7 0.8536 -2.0315 1.2055 C.3 1 <0> -0.0567 11 C8 2.1282 -2.6037 0.6171 C.3 1 <0> -0.1024 12 C9 2.0201 -4.1360 0.6948 C.3 1 <0> -0.1178 13 C10 1.7996 -4.6049 2.1287 C.3 1 <0> -0.0718 14 H4 2.6780 -4.3504 2.7217 H 1 <0> 0.0722 15 C11 0.5810 -3.9239 2.7851 C.3 1 <0> -0.0721 16 H5 -0.3202 -4.1859 2.2306 H 1 <0> 0.0801 17 C12 0.4627 -4.3693 4.2433 C.3 1 <0> -0.1134 18 C13 0.2827 -5.8876 4.2997 C.3 1 <0> -0.1141 19 C14 1.4917 -6.5702 3.6565 C.3 1 <0> -0.0749 20 H6 1.3644 -7.6519 3.6992 H 1 <0> 0.0719 21 C15 1.6050 -6.1215 2.1600 C.3 1 <0> -0.0471 22 C16 2.8165 -6.8032 1.5200 C.3 1 <0> -0.1081 23 C17 4.0810 -6.4211 2.2920 C.3 1 <0> -0.1398 24 C18 3.9489 -6.8785 3.7461 C.3 1 <0> 0.0925 25 H7 3.8198 -7.9604 3.7763 H 1 <0> 0.0772 26 C19 2.7613 -6.1747 4.4136 C.3 1 <0> -0.1072 27 O1 5.1291 -6.5194 4.4674 O.3 1 <0> -0.3647 28 C20 6.1488 -7.5204 4.4490 C.3 1 <0> 0.2204 29 H8 6.3853 -7.7793 3.4170 H 1 <0> 0.0533 30 C21 7.4041 -6.9832 5.1413 C.3 1 <0> 0.1035 31 H9 7.1589 -6.6861 6.1609 H 1 <0> 0.0780 32 C22 8.4711 -8.0819 5.1708 C.3 1 <0> 0.1253 33 H10 8.7525 -8.3444 4.1510 H 1 <0> 0.0667 34 C23 7.8996 -9.3145 5.8782 C.3 1 <0> 0.0680 35 H11 7.6644 -9.0644 6.9127 H 1 <0> 0.0672 36 C24 6.6251 -9.7616 5.1575 C.3 1 <0> 0.0004 37 H12 6.8679 -10.0501 4.1348 H 1 <0> 0.0625 38 O2 5.6869 -8.6838 5.1384 O.3 1 <0> -0.3595 39 C25 6.0243 -10.9384 5.8823 C.2 1 <0> 0.5067 40 O3 4.9345 -10.8324 6.4185 O.co2 1 <0> -0.6599 41 O4 6.6282 -11.9963 5.9326 O.co2 1 <0> -0.6830 42 O5 8.8617 -10.3707 5.8491 O.3 1 <0> -0.5669 43 O6 9.6207 -7.6128 5.8782 O.3 1 <0> -0.5528 44 O7 7.9003 -5.8533 4.4208 O.3 1 <0> -0.5490 45 C26 0.3375 -6.4905 1.3865 C.3 1 <0> -0.1440 46 C27 -0.3592 -2.6220 0.4834 C.3 1 <0> -0.1325 47 O8 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5541 48 H13 1.0039 1.9031 0.0027 H 1 <0> 0.0633 49 H14 -0.5459 1.8868 -0.8726 H 1 <0> 0.0602 50 H15 -0.5289 1.8773 0.9072 H 1 <0> 0.0578 51 H16 0.5040 0.4721 3.1713 H 1 <0> 0.0630 52 H17 -1.0175 0.2798 2.2543 H 1 <0> 0.0584 53 H18 -0.2611 -1.4326 4.3133 H 1 <0> 0.0622 54 H19 -1.2943 -1.9547 2.9424 H 1 <0> 0.0680 55 H20 2.2298 -2.2913 -0.4223 H 1 <0> 0.0572 56 H21 2.9884 -2.2629 1.1934 H 1 <0> 0.0593 57 H22 1.1837 -4.4663 0.0788 H 1 <0> 0.0685 58 H23 2.9400 -4.5784 0.3123 H 1 <0> 0.0611 59 H24 1.3677 -4.0904 4.7830 H 1 <0> 0.0636 60 H25 -0.3984 -3.8840 4.7028 H 1 <0> 0.0578 61 H26 0.1969 -6.2048 5.3390 H 1 <0> 0.0618 62 H27 -0.6219 -6.1664 3.7593 H 1 <0> 0.0633 63 H28 2.6839 -7.8847 1.5518 H 1 <0> 0.0629 64 H29 2.9110 -6.4785 0.4838 H 1 <0> 0.0668 65 H30 4.9450 -6.9046 1.8361 H 1 <0> 0.0591 66 H31 4.2122 -5.3394 2.2619 H 1 <0> 0.0717 67 H32 2.8872 -5.0928 4.3714 H 1 <0> 0.0745 68 H33 2.6772 -6.4901 5.4536 H 1 <0> 0.0719 69 H34 8.5659 -11.1841 6.2803 H 1 <0> 0.4020 70 H35 10.3379 -8.2590 5.9358 H 1 <0> 0.3851 71 H36 7.2731 -5.1198 4.3591 H 1 <0> 0.3824 72 H37 0.4330 -6.1581 0.3528 H 1 <0> 0.0554 73 H38 0.1997 -7.5715 1.4094 H 1 <0> 0.0523 74 H39 -0.5231 -6.0047 1.8464 H 1 <0> 0.0603 75 H40 -0.3825 -2.2590 -0.5441 H 1 <0> 0.0589 76 H41 -0.2877 -3.7097 0.4830 H 1 <0> 0.0508 77 H42 -1.2713 -2.3181 0.9969 H 1 <0> 0.0602 78 H43 -1.8531 -0.2245 0.7836 H 1 <0> 0.3667 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 1 6 2 4 1 7 2 47 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 51 1 13 6 52 1 14 7 8 1 15 7 53 1 16 7 54 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 46 1 22 11 12 1 23 11 55 1 24 11 56 1 25 12 13 1 26 12 57 1 27 12 58 1 28 13 14 1 29 13 21 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 59 1 35 17 60 1 36 18 19 1 37 18 61 1 38 18 62 1 39 19 20 1 40 19 26 1 41 19 21 1 42 21 22 1 43 21 45 1 44 22 23 1 45 22 63 1 46 22 64 1 47 23 24 1 48 23 65 1 49 23 66 1 50 24 25 1 51 24 26 1 52 24 27 1 53 26 67 1 54 26 68 1 55 27 28 1 56 28 29 1 57 28 38 1 58 28 30 1 59 30 31 1 60 30 32 1 61 30 44 1 62 32 33 1 63 32 34 1 64 32 43 1 65 34 35 1 66 34 36 1 67 34 42 1 68 36 37 1 69 36 38 1 70 36 39 1 71 39 40 2 72 39 41 1 73 42 69 1 74 43 70 1 75 44 71 1 76 45 72 1 77 45 73 1 78 45 74 1 79 46 75 1 80 46 76 1 81 46 77 1 82 47 78 1 @MOLECULE ZINC04096207 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3560 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5889 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5283 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1144 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3089 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5868 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4724 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2374 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4524 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3147 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1120 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0371 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0809 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0458 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0860 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0893 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0927 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3329 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1425 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7503 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1324 22 O3 1.8087 -9.6769 0.9890 O.2 1 <0> -1.1925 23 O4 3.9093 -8.2385 1.2417 O.3 1 <0> -1.1864 24 O5 2.3891 -8.6480 3.2583 O.3 1 <0> -1.1691 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5365 26 O7 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5269 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6124 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1052 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0871 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1788 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4918 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6818 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7262 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4984 35 O10 2.5580 5.2212 -1.6340 O.co2 1 <0> -0.7104 36 O11 3.6578 3.5678 -2.3524 O.co2 1 <0> -0.7031 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1875 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2190 39 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0570 40 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0450 41 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3682 42 H11 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3693 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4068 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0557 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0671 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 41 1 35 26 42 1 36 27 28 1 37 27 43 1 38 28 29 1 39 28 30 1 40 28 34 1 41 30 31 1 42 30 44 1 43 30 45 1 44 31 32 2 45 31 33 1 46 34 35 2 47 34 36 1 @MOLECULE ZINC00105325 28 29 0 0 0 SMALL USER_CHARGES 1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -0.7422 -1.3616 -3.3694 C.2 1 <0> -0.2892 2 C2 -0.3302 -0.3300 -2.6018 C.2 1 <0> 0.1731 3 N1 -1.2548 0.5048 -2.0355 N.am 1 <0> -0.5416 4 C3 -2.5699 0.3134 -2.2448 C.2 1 <0> 0.6876 5 O1 -3.3742 1.0699 -1.7357 O.2 1 <0> -0.4958 6 N2 -3.0080 -0.7040 -3.0094 N.am 1 <0> -0.6660 7 H1 -3.9892 -0.8316 -3.1541 H 1 <0> 0.4367 8 C4 -2.1290 -1.5518 -3.5810 C.2 1 <0> 0.5482 9 O2 -2.5245 -2.4729 -4.2726 O.2 1 <0> -0.5159 10 C5 -0.8081 1.6211 -1.1984 C.3 1 <0> 0.3006 11 H2 -0.1849 2.2985 -1.7822 H 1 <0> 0.1095 12 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.2045 13 C7 -0.7884 1.6104 1.2408 C.3 1 <0> 0.0816 14 H3 -1.4616 0.8469 1.6306 H 1 <0> 0.0816 15 C8 -1.5871 2.7971 0.6380 C.3 1 <0> 0.0818 16 H4 -0.9593 3.6857 0.5717 H 1 <0> 0.0942 17 O3 -1.9465 2.3290 -0.6796 O.3 1 <0> -0.3094 18 C9 -2.8399 3.0853 1.4677 C.3 1 <0> 0.0895 19 O4 -3.5441 4.1910 0.8988 O.3 1 <0> -0.5632 20 O5 0.1112 2.0608 2.2556 O.3 1 <0> -0.5504 21 H5 -0.0232 -2.0303 -3.8190 H 1 <0> 0.1741 22 H6 0.7239 -0.1669 -2.4322 H 1 <0> 0.1788 23 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0948 24 H8 1.0034 1.4803 0.0004 H 1 <0> 0.1084 25 H9 -3.4845 2.2063 1.4697 H 1 <0> 0.0558 26 H10 -2.5508 3.3262 2.4906 H 1 <0> 0.0674 27 H11 -4.3512 4.4301 1.3746 H 1 <0> 0.3838 28 H12 0.6953 1.3704 2.5980 H 1 <0> 0.3883 @BOND 1 1 8 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC05758789 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0334 1.4970 -0.2410 C.3 1 <0> -0.1550 2 C2 0.0028 -0.0130 0.0032 C.3 1 <0> -0.0848 3 H1 0.5561 -0.2197 0.9193 H 1 <0> 0.0759 4 C3 0.6914 -0.7038 -1.1755 C.3 1 <0> -0.1179 5 C4 2.1569 -0.2685 -1.2365 C.3 1 <0> -0.1212 6 C5 2.8455 -0.9593 -2.4152 C.3 1 <0> -0.1153 7 C6 4.3110 -0.5240 -2.4762 C.3 1 <0> -0.0980 8 C7 5.0439 -1.0239 -1.2296 C.3 1 <0> -0.1494 9 C8 4.9673 -1.1156 -3.7252 C.3 1 <0> -0.1491 10 C9 -1.4264 -0.5418 0.1402 C.3 1 <0> -0.0714 11 H2 -2.0130 -0.2756 -0.7391 H 1 <0> 0.0703 12 C10 -1.4139 -2.0790 0.3320 C.3 1 <0> -0.1206 13 C11 -2.1466 -2.3592 1.6725 C.3 1 <0> -0.1144 14 C12 -3.0368 -1.1231 1.8421 C.3 1 <0> -0.0724 15 H3 -3.8966 -1.1788 1.1744 H 1 <0> 0.0754 16 C13 -2.0785 0.0180 1.3997 C.3 1 <0> -0.0562 17 C14 -2.9078 1.2757 1.2344 C.3 1 <0> -0.1080 18 C15 -3.4630 1.6445 2.6212 C.3 1 <0> -0.1159 19 C16 -4.2779 0.4998 3.2118 C.3 1 <0> -0.0640 20 H4 -5.1287 0.3239 2.5535 H 1 <0> 0.0669 21 C17 -3.4865 -0.8212 3.2589 C.3 1 <0> -0.1200 22 H5 -2.6261 -0.7198 3.9204 H 1 <0> 0.1125 23 C18 -4.4259 -1.9038 3.7500 C.2 1 <0> 0.3920 24 O1 -4.5425 -2.9622 3.1682 O.2 1 <0> -0.4447 25 C19 -5.1865 -1.6021 4.9681 C.2 1 <0> -0.2374 26 C20 -5.3742 -0.3370 5.3439 C.2 1 <0> -0.0218 27 C21 -4.8208 0.8688 4.5795 C.3 1 <0> -0.0246 28 C22 -5.9315 1.9123 4.4166 C.3 1 <0> -0.1083 29 C23 -6.5227 2.2573 5.7835 C.3 1 <0> -0.1142 30 C24 -7.1777 1.0094 6.3808 C.3 1 <0> 0.1088 31 H6 -7.9091 0.6098 5.6783 H 1 <0> 0.0517 32 C25 -6.1531 -0.0895 6.6226 C.3 1 <0> -0.1316 33 O2 -7.8289 1.3513 7.6060 O.3 1 <0> -0.5640 34 C26 -3.6917 1.5205 5.3803 C.3 1 <0> -0.1485 35 C27 -1.0142 0.2432 2.4756 C.3 1 <0> -0.1536 36 H7 0.9851 1.8831 -0.2809 H 1 <0> 0.0532 37 H8 -0.5363 1.7002 -1.1864 H 1 <0> 0.0517 38 H9 -0.5748 1.9834 0.5704 H 1 <0> 0.0624 39 H10 0.6386 -1.7846 -1.0445 H 1 <0> 0.0636 40 H11 0.1908 -0.4254 -2.1028 H 1 <0> 0.0585 41 H12 2.2097 0.8124 -1.3675 H 1 <0> 0.0617 42 H13 2.6575 -0.5469 -0.3092 H 1 <0> 0.0618 43 H14 2.7928 -2.0401 -2.2841 H 1 <0> 0.0601 44 H15 2.3449 -0.6809 -3.3425 H 1 <0> 0.0596 45 H16 4.3654 0.5639 -2.5179 H 1 <0> 0.0674 46 H17 6.0879 -0.7137 -1.2731 H 1 <0> 0.0519 47 H18 4.5763 -0.6023 -0.3398 H 1 <0> 0.0562 48 H19 4.9895 -2.1117 -1.1879 H 1 <0> 0.0532 49 H20 4.4452 -0.7595 -4.6133 H 1 <0> 0.0532 50 H21 6.0113 -0.8055 -3.7687 H 1 <0> 0.0533 51 H22 4.9129 -2.2035 -3.6835 H 1 <0> 0.0536 52 H23 -1.9406 -2.5629 -0.4905 H 1 <0> 0.0612 53 H24 -0.3871 -2.4412 0.3840 H 1 <0> 0.0668 54 H25 -2.7515 -3.2630 1.5998 H 1 <0> 0.0731 55 H26 -1.4333 -2.4362 2.4931 H 1 <0> 0.0623 56 H27 -2.2824 2.0853 0.8582 H 1 <0> 0.0726 57 H28 -3.7300 1.0895 0.5434 H 1 <0> 0.0629 58 H29 -2.6326 1.8735 3.2890 H 1 <0> 0.0766 59 H30 -4.0989 2.5250 2.5287 H 1 <0> 0.0679 60 H31 -5.5953 -2.4068 5.5613 H 1 <0> 0.1335 61 H32 -5.5187 2.8131 3.9626 H 1 <0> 0.0816 62 H33 -6.7149 1.5103 3.7741 H 1 <0> 0.0674 63 H34 -5.7296 2.6043 6.4458 H 1 <0> 0.0774 64 H35 -7.2710 3.0415 5.6689 H 1 <0> 0.0773 65 H36 -6.6255 -1.0165 6.9475 H 1 <0> 0.0835 66 H37 -5.4765 0.2687 7.3985 H 1 <0> 0.0901 67 H38 -8.2664 0.6062 8.0401 H 1 <0> 0.3801 68 H39 -3.3462 2.4140 4.8603 H 1 <0> 0.0728 69 H40 -4.0591 1.7949 6.3692 H 1 <0> 0.0623 70 H41 -2.8654 0.8170 5.4821 H 1 <0> 0.0586 71 H42 -0.3381 1.0367 2.1574 H 1 <0> 0.0633 72 H43 -1.4970 0.5300 3.4098 H 1 <0> 0.0593 73 H44 -0.4493 -0.6768 2.6261 H 1 <0> 0.0569 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 2 52 23 25 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC02556389 28 29 0 0 0 SMALL USER_CHARGES 1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -4.9731 2.9863 -2.6940 C.2 1 <0> -0.2891 2 C2 -4.1779 2.0938 -2.0662 C.2 1 <0> 0.1737 3 N1 -3.1333 2.5372 -1.3017 N.am 1 <0> -0.5330 4 C3 -2.8942 3.8542 -1.1656 C.2 1 <0> 0.6966 5 O1 -1.9632 4.2264 -0.4778 O.2 1 <0> -0.5175 6 N2 -3.6678 4.7653 -1.7845 N.am 1 <0> -0.6642 7 H1 -3.4710 5.7400 -1.6786 H 1 <0> 0.4377 8 C4 -4.7071 4.3690 -2.5467 C.2 1 <0> 0.5488 9 O2 -5.4101 5.1928 -3.1036 O.2 1 <0> -0.5138 10 C5 -2.2707 1.5689 -0.6200 C.3 1 <0> 0.3045 11 H2 -2.6750 0.5623 -0.7266 H 1 <0> 0.1219 12 C6 -0.8321 1.6341 -1.1920 C.3 1 <0> -0.2006 13 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0860 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0834 15 C8 -0.8043 1.6179 1.2220 C.3 1 <0> 0.0957 16 H4 -0.3345 2.5257 1.6006 H 1 <0> 0.1078 17 O3 -2.1377 1.9082 0.7694 O.3 1 <0> -0.3490 18 C9 -0.8447 0.5549 2.3216 C.3 1 <0> 0.0703 19 O4 -1.4769 1.0953 3.4836 O.3 1 <0> -0.5624 20 O5 1.3165 1.6103 -0.0019 O.3 1 <0> -0.5470 21 H5 -5.8013 2.6499 -3.3002 H 1 <0> 0.1748 22 H6 -4.3657 1.0350 -2.1666 H 1 <0> 0.1807 23 H7 -0.5483 2.6603 -1.4254 H 1 <0> 0.1076 24 H8 -0.7273 0.9910 -2.0658 H 1 <0> 0.0989 25 H9 -1.4078 -0.3098 1.9706 H 1 <0> 0.0519 26 H10 0.1720 0.2500 2.5698 H 1 <0> 0.0653 27 H11 -1.5374 0.4750 4.2229 H 1 <0> 0.3826 28 H12 1.8406 1.3392 -0.7680 H 1 <0> 0.3884 @BOND 1 1 8 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC12360704 33 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3638 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5931 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5091 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1050 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3033 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5585 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4714 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2705 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4641 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2723 11 H1 -0.2801 -2.9072 0.5883 H 1 <0> 0.1257 12 C7 0.1601 -3.4659 -1.4691 C.3 1 <0> 0.0798 13 H2 0.6220 -2.7768 -2.1762 H 1 <0> 0.0874 14 C8 0.6878 -4.8910 -1.6790 C.3 1 <0> 0.0900 15 H3 1.6828 -4.8824 -2.1241 H 1 <0> 0.1021 16 C9 0.7246 -5.4096 -0.2158 C.3 1 <0> -0.0185 17 H4 -0.2918 -5.6007 0.1285 H 1 <0> 0.1021 18 O1 1.2699 -4.3046 0.5052 O.3 1 <0> -0.3408 19 C10 1.5268 -6.6949 -0.1674 C.3 1 <0> 0.1123 20 O2 0.7669 -7.6885 -0.8965 O.3 1 <0> -0.7126 21 P1 0.1954 -7.3546 -2.3788 P.3 1 <0> 2.1309 22 O3 1.2806 -7.6425 -3.4402 O.2 1 <0> -1.0609 23 O4 -0.1950 -5.7527 -2.4037 O.3 1 <0> -0.6784 24 O5 -1.0611 -8.2070 -2.6645 O.3 1 <0> -1.0331 25 O6 -1.2634 -3.4291 -1.5886 O.3 1 <0> -0.5164 26 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8181 27 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2059 28 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2258 29 H7 2.4974 -6.5466 -0.6408 H 1 <0> 0.0754 30 H8 1.6600 -7.0125 0.8668 H 1 <0> 0.1060 31 H9 -1.6522 -2.5651 -1.3953 H 1 <0> 0.3796 32 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4097 33 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4191 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 3 4 ar 6 3 26 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 28 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 25 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 31 1 35 26 32 1 36 26 33 1 @MOLECULE ZINC04758522 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0232 1.3341 -0.5069 C.ar 1 <0> -0.1825 2 C2 1.2163 2.0329 -0.4457 C.ar 1 <0> -0.0489 3 C3 2.3787 1.3321 -0.1024 C.ar 1 <0> -0.1695 4 C4 2.2877 -0.0355 0.1628 C.ar 1 <0> 0.1315 5 N1 1.1284 -0.6557 0.0912 N.ar 1 <0> -0.4905 6 C5 0.0172 -0.0209 -0.2298 C.ar 1 <0> 0.1136 7 C6 3.6786 2.0276 -0.0227 C.2 1 <0> 0.1559 8 N2 3.7291 3.3166 -0.1143 N.2 1 <0> -0.3259 9 O1 2.5333 4.0749 -0.0990 O.3 1 <0> -0.4045 10 H1 -0.8942 1.8425 -0.7641 H 1 <0> 0.1389 11 H2 1.2498 3.0913 -0.6577 H 1 <0> 0.1687 12 H3 3.1759 -0.5896 0.4286 H 1 <0> 0.1632 13 H4 -0.9126 -0.5683 -0.2765 H 1 <0> 0.1588 14 H5 4.5874 1.4598 0.1122 H 1 <0> 0.1931 15 H6 2.6716 5.0291 -0.1725 H 1 <0> 0.3981 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 6 13 1 12 7 8 2 13 7 14 1 14 8 9 1 15 9 15 1 @MOLECULE ZINC05247776 78 81 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.8337 0.1013 5.9247 C.3 1 <0> -0.1561 2 C2 -0.7688 1.1962 5.8347 C.3 1 <0> -0.1221 3 C3 -0.4011 1.4307 4.3682 C.3 1 <0> -0.0818 4 H1 0.3680 2.2005 4.3051 H 1 <0> 0.0667 5 C4 -1.6422 1.8854 3.5976 C.3 1 <0> -0.1197 6 C5 -2.0982 3.2479 4.1234 C.3 1 <0> -0.1145 7 C6 -3.3393 3.7026 3.3528 C.3 1 <0> -0.0812 8 H2 -3.1381 3.6601 2.2824 H 1 <0> 0.0711 9 C7 -4.5137 2.7812 3.6881 C.3 1 <0> -0.1622 10 C8 -3.6868 5.1330 3.7480 C.3 1 <0> -0.0772 11 H3 -2.8107 5.7751 3.7027 H 1 <0> 0.0688 12 C9 -4.2932 5.1525 5.1764 C.3 1 <0> -0.1222 13 C10 -5.8284 5.2996 5.0028 C.3 1 <0> -0.1174 14 C11 -6.0526 5.0558 3.5024 C.3 1 <0> -0.0985 15 H4 -6.0059 3.9630 3.3273 H 1 <0> 0.0995 16 C12 -4.8109 5.7181 2.8759 C.3 1 <0> -0.0456 17 C13 -4.7128 5.4718 1.3926 C.3 1 <0> -0.1069 18 C14 -6.1026 5.1119 0.8234 C.3 1 <0> -0.1076 19 C15 -7.1264 6.0203 1.4874 C.3 1 <0> -0.0739 20 H5 -6.7126 7.0388 1.5054 H 1 <0> 0.0739 21 C16 -7.3450 5.5533 2.9307 C.3 1 <0> -0.0732 22 H6 -8.0328 4.6862 2.9176 H 1 <0> 0.0655 23 C17 -8.0568 6.6573 3.6977 C.3 1 <0> -0.1092 24 C18 -9.4625 6.7890 3.0873 C.3 1 <0> -0.0999 25 C19 -9.3604 7.0059 1.5894 C.2 1 <0> -0.0117 26 C20 -10.0661 8.0116 1.0745 C.2 1 <0> -0.2467 27 C21 -10.0642 8.2901 -0.3616 C.2 1 <0> 0.3870 28 O1 -10.5198 9.3293 -0.8022 O.2 1 <0> -0.4618 29 C22 -9.4732 7.2416 -1.2788 C.3 1 <0> -0.1569 30 C23 -8.2097 6.6870 -0.6332 C.3 1 <0> -0.1074 31 C24 -8.4640 6.1238 0.7589 C.3 1 <0> -0.0242 32 C25 -9.1003 4.7451 0.6114 C.3 1 <0> -0.1416 33 C26 -4.8091 7.2347 3.1393 C.3 1 <0> -0.1482 34 C27 0.1282 0.1299 3.7609 C.3 1 <0> -0.0929 35 C28 0.6205 0.3953 2.3368 C.3 1 <0> -0.1500 36 C29 1.2864 -0.3958 4.6112 C.3 1 <0> -0.1499 37 H7 -2.7416 0.4353 5.4224 H 1 <0> 0.0562 38 H8 -2.0534 -0.1068 6.9719 H 1 <0> 0.0492 39 H9 -1.4648 -0.8047 5.4439 H 1 <0> 0.0562 40 H10 -1.1595 2.1190 6.2634 H 1 <0> 0.0616 41 H11 0.1185 0.8862 6.3868 H 1 <0> 0.0615 42 H12 -1.4020 1.9669 2.5375 H 1 <0> 0.0614 43 H13 -2.4417 1.1572 3.7341 H 1 <0> 0.0678 44 H14 -2.3383 3.1664 5.1835 H 1 <0> 0.0643 45 H15 -1.2987 3.9761 3.9869 H 1 <0> 0.0575 46 H16 -5.2154 2.7688 2.8541 H 1 <0> 0.0579 47 H17 -4.1439 1.7715 3.8668 H 1 <0> 0.0528 48 H18 -5.0186 3.1467 4.5823 H 1 <0> 0.0702 49 H19 -4.0629 4.2184 5.6874 H 1 <0> 0.0678 50 H20 -3.8958 5.9961 5.7381 H 1 <0> 0.0581 51 H21 -6.1621 6.2901 5.3013 H 1 <0> 0.0674 52 H22 -6.3479 4.5376 5.5906 H 1 <0> 0.0583 53 H23 -4.3674 6.3931 0.8985 H 1 <0> 0.0569 54 H24 -4.0077 4.6834 1.1450 H 1 <0> 0.0683 55 H25 -6.3248 4.0681 1.0436 H 1 <0> 0.0647 56 H26 -6.1044 5.2692 -0.2550 H 1 <0> 0.0644 57 H27 -8.1431 6.3865 4.7491 H 1 <0> 0.0727 58 H28 -7.5270 7.6003 3.5935 H 1 <0> 0.0679 59 H29 -10.0272 5.8793 3.2876 H 1 <0> 0.0832 60 H30 -9.9713 7.6379 3.5436 H 1 <0> 0.0755 61 H31 -10.6523 8.6368 1.7372 H 1 <0> 0.1303 62 H32 -9.2447 7.6588 -2.1584 H 1 <0> 0.0827 63 H33 -10.1973 6.4420 -1.4431 H 1 <0> 0.1002 64 H34 -7.4652 7.4795 -0.5574 H 1 <0> 0.0687 65 H35 -7.8106 5.8886 -1.2611 H 1 <0> 0.0818 66 H36 -10.0689 4.8426 0.1210 H 1 <0> 0.0576 67 H37 -8.4514 4.1078 0.0107 H 1 <0> 0.0662 68 H38 -9.2353 4.2999 1.5972 H 1 <0> 0.0627 69 H39 -3.8824 7.6677 2.7630 H 1 <0> 0.0498 70 H40 -5.6572 7.6928 2.6305 H 1 <0> 0.0572 71 H41 -4.8866 7.4173 4.2111 H 1 <0> 0.0571 72 H42 -0.6706 -0.6113 3.7369 H 1 <0> 0.0706 73 H43 1.4193 1.1365 2.3607 H 1 <0> 0.0525 74 H44 0.9976 -0.5313 1.9041 H 1 <0> 0.0518 75 H45 -0.2046 0.7698 1.7310 H 1 <0> 0.0562 76 H46 0.9111 -0.6988 5.5887 H 1 <0> 0.0567 77 H47 1.7416 -1.2529 4.1151 H 1 <0> 0.0517 78 H48 2.0316 0.3899 4.7357 H 1 <0> 0.0529 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 5 1 10 3 34 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 49 1 28 12 50 1 29 13 14 1 30 13 51 1 31 13 52 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 33 1 37 17 18 1 38 17 53 1 39 17 54 1 40 18 19 1 41 18 55 1 42 18 56 1 43 19 20 1 44 19 31 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 57 1 50 23 58 1 51 24 25 1 52 24 59 1 53 24 60 1 54 25 31 1 55 25 26 2 56 26 27 1 57 26 61 1 58 27 28 2 59 27 29 1 60 29 30 1 61 29 62 1 62 29 63 1 63 30 31 1 64 30 64 1 65 30 65 1 66 31 32 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC00388609 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1474 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0148 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1474 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1749 5 C5 -2.1387 -0.0476 1.2528 C.2 1 <0> 0.4956 6 O1 -1.5481 0.6570 2.0535 O.co2 1 <0> -0.6803 7 O2 -3.3000 -0.3591 1.4551 O.co2 1 <0> -0.7283 8 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1748 9 C7 2.1320 0.0241 -1.2675 C.2 1 <0> 0.4956 10 O3 2.5300 0.7255 -0.3530 O.co2 1 <0> -0.6804 11 O4 2.8779 -0.2552 -2.1906 O.co2 1 <0> -0.7282 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0752 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0064 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0752 15 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0752 16 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0064 17 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0752 18 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0429 19 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0429 20 H9 0.7330 -1.5874 -1.2628 H 1 <0> 0.0430 21 H10 0.1910 -0.1364 -2.1398 H 1 <0> 0.0430 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 2 15 5 7 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 10 2 20 9 11 1 @MOLECULE ZINC05247778 78 81 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -3.6608 6.3700 0.5263 C.3 1 <0> -0.1553 2 C2 -3.0488 5.0727 -0.0062 C.3 1 <0> -0.1207 3 C3 -2.1675 5.3842 -1.2175 C.3 1 <0> -0.0829 4 H1 -2.7396 5.9609 -1.9443 H 1 <0> 0.0677 5 C4 -1.7006 4.0757 -1.8584 C.3 1 <0> -0.1258 6 C5 -0.9879 4.3799 -3.1776 C.3 1 <0> -0.1380 7 C6 -0.6477 3.0681 -3.8878 C.3 1 <0> -0.0810 8 H2 -1.5661 2.5925 -4.2320 H 1 <0> 0.0682 9 C7 0.0765 2.1347 -2.9155 C.3 1 <0> -0.1510 10 C8 0.2536 3.3559 -5.0819 C.3 1 <0> -0.0788 11 H3 0.4415 2.4509 -5.6547 H 1 <0> 0.0683 12 C9 1.5935 3.9723 -4.6003 C.3 1 <0> -0.1252 13 C10 1.5010 5.4972 -4.8738 C.3 1 <0> -0.1190 14 C11 0.0194 5.7230 -5.2156 C.3 1 <0> -0.1192 15 H4 -0.5503 5.7345 -4.2681 H 1 <0> 0.1207 16 C12 -0.3270 4.4434 -6.0036 C.3 1 <0> -0.0443 17 C13 -1.7967 4.3409 -6.3162 C.3 1 <0> -0.1065 18 C14 -2.4424 5.7415 -6.3267 C.3 1 <0> -0.1084 19 C15 -1.4616 6.7265 -6.9395 C.3 1 <0> -0.0730 20 H5 -1.0542 6.2748 -7.8562 H 1 <0> 0.0737 21 C16 -0.3071 6.9794 -5.9658 C.3 1 <0> -0.0720 22 H6 -0.6364 7.7161 -5.2108 H 1 <0> 0.0659 23 C17 0.8303 7.6320 -6.7393 C.3 1 <0> -0.1101 24 C18 0.3410 9.0273 -7.1620 C.3 1 <0> -0.0996 25 C19 -0.9737 8.9210 -7.9101 C.2 1 <0> -0.0109 26 C20 -1.0808 9.6033 -9.0492 C.2 1 <0> -0.2464 27 C21 -2.3127 9.5867 -9.8396 C.2 1 <0> 0.3865 28 O1 -2.3371 10.0222 -10.9774 O.2 1 <0> -0.4627 29 C22 -3.5545 9.0088 -9.1978 C.3 1 <0> -0.1570 30 C23 -3.1580 7.7651 -8.4110 C.3 1 <0> -0.1075 31 C24 -2.0822 8.0536 -7.3730 C.3 1 <0> -0.0244 32 C25 -2.7387 8.7472 -6.1827 C.3 1 <0> -0.1422 33 C26 0.4834 4.3672 -7.3088 C.3 1 <0> -0.1486 34 C27 -0.9502 6.1946 -0.7677 C.3 1 <0> -0.0916 35 C28 0.1228 5.2465 -0.2285 C.3 1 <0> -0.1549 36 C29 -0.3894 6.9756 -1.9578 C.3 1 <0> -0.1762 37 H7 -2.8657 7.0793 0.7559 H 1 <0> 0.0564 38 H8 -4.3215 6.7966 -0.2283 H 1 <0> 0.0521 39 H9 -4.2311 6.1582 1.4308 H 1 <0> 0.0516 40 H10 -3.8453 4.3900 -0.3022 H 1 <0> 0.0596 41 H11 -2.4442 4.6094 0.7735 H 1 <0> 0.0606 42 H12 -1.0135 3.5654 -1.1834 H 1 <0> 0.0729 43 H13 -2.5629 3.4371 -2.0501 H 1 <0> 0.0567 44 H14 -1.6401 4.9787 -3.8133 H 1 <0> 0.0778 45 H15 -0.0702 4.9324 -2.9758 H 1 <0> 0.0908 46 H16 0.9299 2.6547 -2.4802 H 1 <0> 0.0570 47 H17 -0.6083 1.8334 -2.1228 H 1 <0> 0.0559 48 H18 0.4239 1.2511 -3.4508 H 1 <0> 0.0511 49 H19 1.7278 3.7869 -3.5364 H 1 <0> 0.0688 50 H20 2.4202 3.5408 -5.1642 H 1 <0> 0.0584 51 H21 1.7745 6.0599 -3.9788 H 1 <0> 0.0588 52 H22 2.1457 5.7805 -5.7032 H 1 <0> 0.0670 53 H23 -1.9104 3.9063 -7.3234 H 1 <0> 0.0556 54 H24 -2.3335 3.7000 -5.6241 H 1 <0> 0.0689 55 H25 -3.3606 5.7125 -6.9161 H 1 <0> 0.0645 56 H26 -2.6796 6.0351 -5.3030 H 1 <0> 0.0639 57 H27 1.7078 7.7302 -6.1045 H 1 <0> 0.0730 58 H28 1.0688 7.0502 -7.6257 H 1 <0> 0.0674 59 H29 0.2060 9.6432 -6.2739 H 1 <0> 0.0830 60 H30 1.0901 9.4858 -7.8081 H 1 <0> 0.0753 61 H31 -0.2373 10.1883 -9.3951 H 1 <0> 0.1299 62 H32 -4.2124 8.7606 -9.9088 H 1 <0> 0.0826 63 H33 -4.0117 9.7464 -8.5368 H 1 <0> 0.1005 64 H34 -2.7839 7.0087 -9.1012 H 1 <0> 0.0686 65 H35 -4.0379 7.3718 -7.8995 H 1 <0> 0.0821 66 H36 -1.9889 8.9397 -5.4154 H 1 <0> 0.0627 67 H37 -3.1761 9.6911 -6.5082 H 1 <0> 0.0574 68 H38 -3.5202 8.1063 -5.7744 H 1 <0> 0.0665 69 H39 0.2980 3.4101 -7.7963 H 1 <0> 0.0494 70 H40 0.1808 5.1775 -7.9721 H 1 <0> 0.0576 71 H41 1.5457 4.4601 -7.0829 H 1 <0> 0.0575 72 H42 -1.2470 6.8910 0.0166 H 1 <0> 0.0694 73 H43 1.0032 5.8206 0.0601 H 1 <0> 0.0491 74 H44 0.3948 4.5283 -1.0020 H 1 <0> 0.0645 75 H45 -0.2653 4.7151 0.6404 H 1 <0> 0.0526 76 H46 0.5069 7.5137 -1.6493 H 1 <0> 0.0502 77 H47 -0.1389 6.2830 -2.7613 H 1 <0> 0.0831 78 H48 -1.1366 7.6864 -2.3106 H 1 <0> 0.0512 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 5 1 10 3 34 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 49 1 28 12 50 1 29 13 14 1 30 13 51 1 31 13 52 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 33 1 37 17 18 1 38 17 53 1 39 17 54 1 40 18 19 1 41 18 55 1 42 18 56 1 43 19 20 1 44 19 31 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 57 1 50 23 58 1 51 24 25 1 52 24 59 1 53 24 60 1 54 25 31 1 55 25 26 2 56 26 27 1 57 26 61 1 58 27 28 2 59 27 29 1 60 29 30 1 61 29 62 1 62 29 63 1 63 30 31 1 64 30 64 1 65 30 65 1 66 31 32 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC00388555 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1089 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1275 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0507 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0792 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1268 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0098 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.1599 8 C8 -1.7390 -1.0225 -1.4078 C.2 1 <0> 0.4959 9 O1 -1.0666 -0.6129 -2.3387 O.co2 1 <0> -0.6849 10 O2 -2.7718 -1.6334 -1.6241 O.co2 1 <0> -0.7006 11 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4895 12 O4 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4898 13 H1 -0.9598 1.9038 0.0259 H 1 <0> 0.1236 14 H2 1.1522 3.1684 0.0077 H 1 <0> 0.1259 15 H3 1.2190 -1.7621 -0.0189 H 1 <0> 0.1262 16 H4 -1.1467 -1.7271 0.5175 H 1 <0> 0.0715 17 H5 -2.0555 -0.1967 0.5344 H 1 <0> 0.0728 18 H6 3.9367 -0.8389 0.8430 H 1 <0> 0.3773 19 H7 3.8938 2.3101 0.8602 H 1 <0> 0.3747 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 10 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC12494320 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0888 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1102 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0846 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0871 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0865 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0856 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0750 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0620 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0906 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2261 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0632 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3723 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3429 14 C7 2.6640 -1.8463 2.6456 C.3 1 <0> 0.0747 15 H6 2.8299 -0.9370 2.0678 H 1 <0> 0.1104 16 C8 3.6179 -2.9672 2.1766 C.3 1 <0> 0.0599 17 H7 3.1319 -3.9392 2.2615 H 1 <0> 0.0936 18 O3 4.7474 -2.8898 3.0733 O.3 1 <0> -0.3468 19 C9 4.1808 -2.6406 4.3782 C.3 1 <0> 0.2434 20 C10 3.0417 -1.6229 4.1270 C.3 1 <0> 0.1020 21 H8 2.1904 -1.8338 4.7742 H 1 <0> 0.1022 22 O4 3.5070 -0.2870 4.3291 O.3 1 <0> -0.5380 23 C11 5.2344 -2.0389 5.3103 C.3 1 <0> 0.0589 24 O5 6.3123 -2.9633 5.4704 O.3 1 <0> -0.5617 25 O6 3.6569 -3.8492 4.9322 O.3 1 <0> -0.5541 26 C12 4.0624 -2.7193 0.7337 C.3 1 <0> 0.0840 27 O7 4.8482 -3.8236 0.2809 O.3 1 <0> -0.5617 28 O8 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5588 29 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5547 30 O10 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5453 31 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5681 32 H9 -0.5459 1.8868 -0.8726 H 1 <0> 0.0661 33 H10 -0.5289 1.8773 0.9072 H 1 <0> 0.0700 34 H11 3.7581 -0.0919 5.2424 H 1 <0> 0.3860 35 H12 5.6122 -1.1111 4.8808 H 1 <0> 0.0746 36 H13 4.7850 -1.8330 6.2818 H 1 <0> 0.0688 37 H14 7.0187 -2.6473 6.0503 H 1 <0> 0.3875 38 H15 4.3198 -4.5404 5.0655 H 1 <0> 0.3957 39 H16 3.1846 -2.6124 0.0964 H 1 <0> 0.0567 40 H17 4.6574 -1.8072 0.6885 H 1 <0> 0.0610 41 H18 5.1649 -3.7343 -0.6283 H 1 <0> 0.3837 42 H19 -0.2092 -4.2863 2.0604 H 1 <0> 0.3950 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3960 44 H21 -3.1339 -0.3252 0.9618 H 1 <0> 0.3894 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3854 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 20 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 19 20 1 29 19 23 1 30 19 25 1 31 20 21 1 32 20 22 1 33 22 34 1 34 23 24 1 35 23 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC04692578 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0577 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5119 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5220 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.8547 5 O2 1.3223 1.9974 0.0002 O.3 1 <0> -0.5491 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0791 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0791 8 H3 -2.0023 -0.2203 0.0200 H 1 <0> 0.4024 9 H4 -1.1427 -1.6637 0.0040 H 1 <0> 0.4068 10 H5 1.3855 2.9623 0.0047 H 1 <0> 0.3888 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 am 7 4 8 1 8 4 9 1 9 5 10 1 @MOLECULE ZINC00388544 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3879 0.0097 C.ar 1 <0> -0.1706 2 C2 1.1510 2.0944 0.0023 C.ar 1 <0> -0.0575 3 C3 2.3784 1.4209 -0.0130 C.ar 1 <0> -0.1679 4 C4 2.4013 0.0157 -0.0207 C.ar 1 <0> 0.1518 5 C5 1.2094 -0.6879 -0.0131 C.ar 1 <0> -0.1923 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1031 7 O1 -1.1654 -0.6952 0.0094 O.3 1 <0> -0.5016 8 O2 3.5844 -0.6470 -0.0359 O.3 1 <0> -0.4731 9 C7 3.6361 2.1794 -0.0214 C.2 1 <0> 0.5191 10 O3 3.6128 3.4030 -0.0150 O.co2 1 <0> -0.6914 11 O4 4.7073 1.5879 -0.0348 O.co2 1 <0> -0.6710 12 H1 -0.9611 1.9118 0.0260 H 1 <0> 0.1221 13 H2 1.1283 3.1741 0.0079 H 1 <0> 0.1345 14 H3 1.2190 -1.7679 -0.0189 H 1 <0> 0.1259 15 H4 -1.5122 -0.8908 -0.8718 H 1 <0> 0.3831 16 H5 3.9363 -0.8439 0.8430 H 1 <0> 0.3859 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 8 16 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC00968221 12 11 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-sulfanyl-propanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0743 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0807 3 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1099 4 C3 0.0000 1.0800 2.4877 C.2 1 <0> 0.4449 5 O1 0.5340 1.8646 3.2355 O.co2 1 <0> -0.6227 6 O2 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5475 7 S1 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.2483 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0978 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0783 10 H4 0.1297 3.4134 1.2685 H 1 <0> 0.3714 11 H5 -0.1764 1.1953 -2.4903 H 1 <0> 0.0688 12 O3 0.0560 -0.2363 2.7445 O.co2 1 <0> -0.7591 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 12 1 10 6 10 1 11 7 11 1 @MOLECULE ZINC13513777 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2010 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3229 3 O1 0.0203 -0.6136 1.0447 O.2 1 <0> -0.4116 4 C3 -0.0001 -0.7403 -1.2893 C.2 1 <0> 0.2976 5 O2 -0.0183 -0.1308 -2.3319 O.2 1 <0> -0.3752 6 C4 0.0203 -2.2471 -1.2976 C.3 1 <0> 0.0991 7 H1 0.6921 -2.6110 -0.5201 H 1 <0> 0.1333 8 C5 -1.3970 -2.7875 -1.0545 C.3 1 <0> 0.1329 9 N1 -2.2464 -2.3713 -2.1800 N.pl3 1 <0> -0.7383 10 C6 -1.7696 -2.5063 -3.4686 C.2 1 <0> 0.3434 11 C7 -0.4345 -2.6802 -3.6957 C.2 1 <0> -0.0365 12 C8 0.0240 -2.8095 -5.0222 C.2 1 <0> 0.5439 13 O3 1.2158 -2.9635 -5.2512 O.2 1 <0> -0.5291 14 N2 -0.8597 -2.7616 -6.0326 N.2 1 <0> -0.6277 15 C9 -2.1445 -2.5963 -5.8027 C.2 1 <0> 0.6581 16 N3 -2.6278 -2.4668 -4.5371 N.pl3 1 <0> -0.6353 17 H2 -3.5791 -2.3463 -4.3911 H 1 <0> 0.4121 18 N4 -3.0156 -2.5536 -6.8611 N.pl3 1 <0> -0.8232 19 N5 0.4712 -2.7318 -2.6122 N.pl3 1 <0> -0.7140 20 H3 1.0042 1.8801 0.0026 H 1 <0> 0.1058 21 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0930 22 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0951 23 H6 -1.3708 -3.8756 -0.9963 H 1 <0> 0.0895 24 H7 -1.7921 -2.3783 -0.1247 H 1 <0> 0.1027 25 H8 -3.1308 -2.0067 -2.0192 H 1 <0> 0.4035 26 H9 -2.6823 -2.6448 -7.7675 H 1 <0> 0.4318 27 H10 -3.9649 -2.4321 -6.7034 H 1 <0> 0.4105 28 H11 1.3691 -3.0791 -2.7312 H 1 <0> 0.4168 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 6 7 1 10 6 19 1 11 6 8 1 12 8 9 1 13 8 23 1 14 8 24 1 15 9 10 1 16 9 25 1 17 10 16 1 18 10 11 2 19 11 12 1 20 11 19 1 21 12 13 2 22 12 14 1 23 14 15 2 24 15 16 1 25 15 18 1 26 16 17 1 27 18 26 1 28 18 27 1 29 19 28 1 @MOLECULE ZINC00968222 12 11 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-sulfanyl-propanoic acid @ATOM 1 C1 0.6581 3.6205 1.3226 C.3 1 <0> -0.0740 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0807 3 H1 0.6521 3.4847 -0.8273 H 1 <0> 0.1105 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4450 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6228 6 O2 2.5934 3.5189 -0.1212 O.3 1 <0> -0.5482 7 S1 0.5917 5.4326 1.2720 S.3 1 <0> -0.2509 8 H2 -0.3474 3.2239 1.4629 H 1 <0> 0.0987 9 H3 1.2925 3.3031 2.1502 H 1 <0> 0.0784 10 H4 3.1715 3.2073 0.5886 H 1 <0> 0.3712 11 H5 0.0748 5.7727 2.4662 H 1 <0> 0.0699 12 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7587 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 12 1 10 6 10 1 11 7 11 1 @MOLECULE ZINC13412855 53 56 0 0 0 SMALL USER_CHARGES (2R,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.5660 2.0124 1.2182 C.ar 1 <0> -0.0487 2 C2 0.6176 2.7204 1.2155 C.ar 1 <0> -0.1250 3 C3 1.1532 3.1775 0.0203 C.ar 1 <0> 0.1384 4 C4 0.4973 2.9230 -1.1829 C.ar 1 <0> 0.0886 5 C5 -0.6889 2.2142 -1.1865 C.ar 1 <0> -0.0773 6 C6 -1.2304 1.7590 0.0174 C.ar 1 <0> -0.1160 7 C7 -2.5030 1.0050 0.0194 C.2 1 <0> 0.2636 8 C8 -3.7093 1.7187 0.1423 C.2 1 <0> 0.0572 9 C9 -4.8855 1.0010 0.1372 C.2 1 <0> 0.0010 10 C10 -4.7438 -0.3976 0.0169 C.ar 1 <0> -0.1388 11 C11 -5.8614 -1.2518 0.0023 C.ar 1 <0> 0.1935 12 C12 -5.6788 -2.6014 -0.1166 C.ar 1 <0> -0.1440 13 C13 -4.3937 -3.1368 -0.2228 C.ar 1 <0> 0.2292 14 C14 -3.2824 -2.3224 -0.2111 C.ar 1 <0> -0.1665 15 C15 -3.4355 -0.9327 -0.0909 C.ar 1 <0> 0.1299 16 O1 -2.4631 -0.1996 -0.0798 O.3 1 <0> -0.0094 17 O2 -4.2366 -4.4808 -0.3391 O.3 1 <0> -0.4734 18 O3 -7.1141 -0.7388 0.1051 O.3 1 <0> -0.4673 19 O4 -3.7145 3.0731 0.2578 O.3 1 <0> -0.2522 20 C16 -4.9885 3.7091 0.3776 C.3 1 <0> 0.2137 21 H1 -5.6503 3.3484 -0.4098 H 1 <0> 0.0792 22 C17 -4.8169 5.2247 0.2458 C.3 1 <0> 0.0694 23 H2 -4.4259 5.4623 -0.7436 H 1 <0> 0.0797 24 C18 -6.1771 5.9031 0.4352 C.3 1 <0> 0.0798 25 H3 -6.8563 5.5854 -0.3559 H 1 <0> 0.0835 26 C19 -6.7515 5.4993 1.7966 C.3 1 <0> 0.0868 27 H4 -7.7442 5.9334 1.9163 H 1 <0> 0.0837 28 C20 -6.8484 3.9732 1.8685 C.3 1 <0> 0.1150 29 H5 -7.5349 3.6160 1.1009 H 1 <0> 0.0862 30 O5 -5.5552 3.4044 1.6536 O.3 1 <0> -0.3681 31 C21 -7.3651 3.5591 3.2478 C.3 1 <0> 0.0867 32 O6 -7.5661 2.1446 3.2763 O.3 1 <0> -0.5734 33 O7 -5.8941 5.9741 2.8365 O.3 1 <0> -0.5293 34 O8 -6.0145 7.3220 0.3868 O.3 1 <0> -0.5391 35 O9 -3.9075 5.6910 1.2446 O.3 1 <0> -0.5116 36 O10 1.0248 3.3719 -2.3533 O.3 1 <0> -0.4771 37 O11 2.3198 3.8742 0.0225 O.3 1 <0> -0.4798 38 H6 -0.9809 1.6577 2.1501 H 1 <0> 0.1445 39 H7 1.1284 2.9197 2.1460 H 1 <0> 0.1563 40 H8 -1.1984 2.0167 -2.1180 H 1 <0> 0.1449 41 H9 -5.8512 1.4769 0.2233 H 1 <0> 0.1957 42 H10 -6.5356 -3.2589 -0.1280 H 1 <0> 0.1748 43 H11 -2.2954 -2.7527 -0.2943 H 1 <0> 0.1807 44 H12 -4.2343 -4.7990 -1.2522 H 1 <0> 0.4211 45 H13 -7.5201 -0.5189 -0.7445 H 1 <0> 0.4133 46 H14 -6.6352 3.8378 4.0079 H 1 <0> 0.0731 47 H15 -8.3098 4.0645 3.4486 H 1 <0> 0.0728 48 H16 -7.8939 1.8109 4.1226 H 1 <0> 0.3907 49 H17 -5.7838 6.9348 2.8474 H 1 <0> 0.3913 50 H18 -5.6475 7.6476 -0.4465 H 1 <0> 0.3906 51 H19 -3.0256 5.2984 1.1876 H 1 <0> 0.3794 52 H20 0.7262 4.2563 -2.6057 H 1 <0> 0.3982 53 H21 2.2066 4.8306 0.1094 H 1 <0> 0.4044 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 2 14 7 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 9 41 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 42 1 25 13 14 ar 26 13 17 1 27 14 15 ar 28 14 43 1 29 15 16 1 30 17 44 1 31 18 45 1 32 19 20 1 33 20 21 1 34 20 30 1 35 20 22 1 36 22 23 1 37 22 24 1 38 22 35 1 39 24 25 1 40 24 26 1 41 24 34 1 42 26 27 1 43 26 28 1 44 26 33 1 45 28 29 1 46 28 30 1 47 28 31 1 48 31 32 1 49 31 46 1 50 31 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 @MOLECULE ZINC13585233 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1815 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0764 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0949 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0650 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.0992 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1208 7 H3 1.2722 -2.3972 0.3378 H 1 <0> 0.0941 8 C5 1.4895 -2.5567 2.4838 C.3 1 <0> 0.1192 9 N1 0.7255 -2.1394 3.6682 N.pl3 1 <0> -0.7088 10 C6 -0.6508 -2.3035 3.6739 C.2 1 <0> 0.3972 11 C7 -1.3275 -2.5090 2.4797 C.2 1 <0> -0.0966 12 C8 -2.7169 -2.6691 2.5041 C.2 1 <0> 0.5409 13 O1 -3.3427 -2.8511 1.4708 O.2 1 <0> -0.5448 14 N2 -3.3512 -2.6184 3.6958 N.am 1 <0> -0.6514 15 H4 -4.3143 -2.7263 3.7362 H 1 <0> 0.4121 16 C9 -2.6420 -2.4167 4.8397 C.2 1 <0> 0.6288 17 N3 -1.3349 -2.2650 4.8235 N.2 1 <0> -0.5927 18 N4 -3.3062 -2.3699 6.0393 N.pl3 1 <0> -0.8267 19 N5 -0.6152 -2.5570 1.2601 N.pl3 1 <0> -0.7095 20 O2 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5525 21 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5376 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0706 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 25 H8 1.5503 -3.6445 2.4505 H 1 <0> 0.0675 26 H9 2.4930 -2.1334 2.5262 H 1 <0> 0.0969 27 H10 1.1782 -1.7550 4.4351 H 1 <0> 0.4068 28 H11 -4.2696 -2.4800 6.0649 H 1 <0> 0.4135 29 H12 -2.8124 -2.2268 6.8618 H 1 <0> 0.4266 30 H13 -1.0240 -2.9219 0.4597 H 1 <0> 0.4095 31 H14 2.5972 -0.2904 0.4599 H 1 <0> 0.3745 32 H15 -1.8531 -0.2245 0.7836 H 1 <0> 0.3711 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 17 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 16 1 27 16 17 2 28 16 18 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC00895896 17 17 0 0 0 SMALL USER_CHARGES 2-(1-methylimidazol-4-yl)acetaldehyde @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0708 2 N1 -0.0178 1.4608 0.0101 N.pl3 1 <0> -0.4635 3 C2 -1.1305 2.2579 0.0190 C.2 1 <0> -0.0429 4 C3 -0.6964 3.5327 0.0277 C.2 1 <0> -0.0036 5 N2 0.6447 3.5145 0.0148 N.2 1 <0> -0.4903 6 C4 1.0582 2.2768 0.0042 C.2 1 <0> 0.1891 7 C5 -1.5652 4.7640 0.0419 C.3 1 <0> -0.0914 8 C6 -1.1783 5.6385 1.2066 C.2 1 <0> 0.3580 9 O1 -0.8757 6.7927 1.0208 O.2 1 <0> -0.4591 10 H1 0.0164 -0.3729 1.0276 H 1 <0> 0.0800 11 H2 -0.8875 -0.3767 -0.5057 H 1 <0> 0.0873 12 H3 0.8922 -0.3525 -0.5218 H 1 <0> 0.0899 13 H4 -2.1588 1.9280 0.0211 H 1 <0> 0.1781 14 H5 2.0900 1.9579 -0.0079 H 1 <0> 0.2080 15 H6 -1.4397 5.2704 -0.8112 H 1 <0> 0.0864 16 H7 -2.6103 4.4701 0.1396 H 1 <0> 0.1095 17 H8 -1.1716 5.2329 2.2076 H 1 <0> 0.0936 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 13 1 9 4 5 1 10 4 7 1 11 5 6 2 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC03860469 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0783 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0524 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0974 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0563 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0884 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0952 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.1017 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0199 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.1699 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2469 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1361 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3522 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.5863 14 N1 -0.6292 -3.9743 1.2658 N.4 1 <0> -0.6220 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5650 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5501 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5628 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0697 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0633 20 H8 2.3653 -2.0531 0.1857 H 1 <0> 0.4215 21 H9 -0.0876 -4.2915 0.4758 H 1 <0> 0.4419 22 H10 -0.1797 -4.2662 2.1207 H 1 <0> 0.4400 23 H11 -3.2369 -2.3150 -0.8874 H 1 <0> 0.4181 24 H12 -2.0418 0.8545 -1.4541 H 1 <0> 0.3998 25 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3946 26 H14 -1.5554 -4.3719 1.2200 H 1 <0> 0.4471 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC04556538 45 46 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.7241 1.6316 -0.8458 C.3 1 <0> 0.0934 2 C2 -1.2162 1.8803 -0.9186 C.3 1 <0> 0.1159 3 H1 -0.7997 1.3425 -1.7703 H 1 <0> 0.0732 4 C3 -0.5545 1.3861 0.3705 C.3 1 <0> 0.0902 5 H2 -0.7030 0.3106 0.4670 H 1 <0> 0.0671 6 C4 0.9452 1.6930 0.3154 C.3 1 <0> 0.0802 7 H3 1.3996 1.1443 -0.5096 H 1 <0> 0.0754 8 C5 1.1399 3.1972 0.1017 C.3 1 <0> 0.0623 9 H4 2.2032 3.4170 0.0060 H 1 <0> 0.0606 10 C6 0.4127 3.6214 -1.1770 C.3 1 <0> 0.2177 11 H5 0.8507 3.1066 -2.0321 H 1 <0> 0.0885 12 O1 -0.9709 3.2797 -1.0723 O.3 1 <0> -0.3371 13 O2 0.5428 5.0336 -1.3531 O.3 1 <0> -0.3223 14 C7 0.0024 5.5180 -2.5841 C.3 1 <0> 0.2763 15 C8 0.0116 7.0590 -2.5900 C.3 1 <0> 0.1020 16 H6 0.6181 7.4337 -3.4145 H 1 <0> 0.0905 17 C9 -1.4780 7.4434 -2.7895 C.3 1 <0> 0.0418 18 H7 -1.5734 8.2832 -3.4778 H 1 <0> 0.0840 19 C10 -2.0668 6.1505 -3.4095 C.3 1 <0> 0.0446 20 H8 -1.8644 6.1085 -4.4797 H 1 <0> 0.0823 21 O3 -1.3650 5.0954 -2.7175 O.3 1 <0> -0.3056 22 C11 -3.5708 6.0619 -3.1434 C.3 1 <0> 0.0840 23 O4 -4.0898 4.8691 -3.7349 O.3 1 <0> -0.5503 24 O5 -2.1021 7.7390 -1.5384 O.3 1 <0> -0.5299 25 O6 0.4959 7.5610 -1.3428 O.3 1 <0> -0.5166 26 C12 0.8276 4.9883 -3.7585 C.3 1 <0> 0.0408 27 O7 0.6809 3.5693 -3.8421 O.3 1 <0> -0.5478 28 O8 0.6032 3.9114 1.2170 O.3 1 <0> -0.5254 29 O9 1.5587 1.3015 1.5452 O.3 1 <0> -0.5501 30 O10 -1.1371 2.0512 1.4931 O.3 1 <0> -0.5277 31 O11 -3.3259 1.9849 -2.0928 O.3 1 <0> -0.5518 32 H9 -2.9090 0.5775 -0.6389 H 1 <0> 0.0536 33 H10 -3.1546 2.2390 -0.0497 H 1 <0> 0.0623 34 H11 -3.7490 6.0415 -2.0682 H 1 <0> 0.0619 35 H12 -4.0683 6.9291 -3.5778 H 1 <0> 0.0548 36 H13 -5.0403 4.7473 -3.6055 H 1 <0> 0.3784 37 H14 -3.0538 7.8982 -1.6016 H 1 <0> 0.3788 38 H15 0.5230 8.5263 -1.2912 H 1 <0> 0.3816 39 H16 0.4771 5.4449 -4.6841 H 1 <0> 0.0603 40 H17 1.8779 5.2366 -3.6058 H 1 <0> 0.0656 41 H18 1.1780 3.1644 -4.5660 H 1 <0> 0.3775 42 H19 0.6922 4.8719 1.1487 H 1 <0> 0.3810 43 H20 2.5107 1.4675 1.5801 H 1 <0> 0.3837 44 H21 -0.7625 1.7873 2.3446 H 1 <0> 0.3808 45 H22 -4.2835 1.8526 -2.1190 H 1 <0> 0.3737 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 26 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 34 1 35 22 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC13412858 53 56 0 0 0 SMALL USER_CHARGES (2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.2398 4.5423 4.3951 C.ar 1 <0> -0.0530 2 C2 -0.3522 3.7324 5.3416 C.ar 1 <0> -0.1257 3 C3 -1.7105 3.4590 5.2730 C.ar 1 <0> 0.1361 4 C4 -2.4826 4.0020 4.2474 C.ar 1 <0> 0.0903 5 C5 -1.8959 4.8184 3.2994 C.ar 1 <0> -0.0784 6 C6 -0.5276 5.0887 3.3656 C.ar 1 <0> -0.1119 7 C7 0.1061 5.9575 2.3498 C.2 1 <0> 0.2567 8 C8 0.6307 5.3635 1.1872 C.2 1 <0> 0.0551 9 C9 1.2122 6.1882 0.2490 C.2 1 <0> 0.0064 10 C10 1.2213 7.5622 0.5695 C.ar 1 <0> -0.1393 11 C11 1.7827 8.5163 -0.2984 C.ar 1 <0> 0.1966 12 C12 1.7699 9.8379 0.0511 C.ar 1 <0> -0.1463 13 C13 1.2045 10.2464 1.2605 C.ar 1 <0> 0.2300 14 C14 0.6477 9.3324 2.1282 C.ar 1 <0> -0.1692 15 C15 0.6454 7.9681 1.7996 C.ar 1 <0> 0.1310 16 O1 0.1571 7.1481 2.5560 O.3 1 <0> -0.0112 17 O2 1.2029 11.5648 1.5865 O.3 1 <0> -0.4741 18 O3 2.3344 8.1269 -1.4762 O.3 1 <0> -0.4722 19 O4 0.5611 4.0199 0.9932 O.3 1 <0> -0.2880 20 C16 1.1159 3.5101 -0.2210 C.3 1 <0> 0.2014 21 H1 2.1527 3.8340 -0.3112 H 1 <0> 0.1284 22 C17 1.0584 1.9804 -0.2058 C.3 1 <0> 0.0707 23 H2 1.5943 1.6034 0.6652 H 1 <0> 0.0845 24 C18 -0.4051 1.5328 -0.1396 C.3 1 <0> 0.0811 25 H3 -0.8508 1.8803 0.7925 H 1 <0> 0.0843 26 C19 -1.1648 2.1314 -1.3274 C.3 1 <0> 0.0910 27 H4 -2.2191 1.8634 -1.2579 H 1 <0> 0.0790 28 C20 -1.0214 3.6553 -1.2993 C.3 1 <0> 0.1035 29 H5 -1.4726 4.0461 -0.3872 H 1 <0> 0.0807 30 O5 0.3643 4.0028 -1.3321 O.3 1 <0> -0.3501 31 C21 -1.7273 4.2571 -2.5160 C.3 1 <0> 0.0866 32 O6 -1.6930 5.6830 -2.4297 O.3 1 <0> -0.5797 33 O7 -0.6210 1.6231 -2.5472 O.3 1 <0> -0.5321 34 O8 -0.4720 0.1067 -0.1990 O.3 1 <0> -0.5450 35 O9 1.6610 1.4680 -1.3960 O.3 1 <0> -0.5046 36 O10 -3.8140 3.7327 4.1829 O.3 1 <0> -0.4774 37 O11 -2.2895 2.6605 6.2077 O.3 1 <0> -0.4799 38 H6 1.2975 4.7534 4.4505 H 1 <0> 0.1437 39 H7 0.2430 3.3100 6.1376 H 1 <0> 0.1558 40 H8 -2.4937 5.2432 2.5065 H 1 <0> 0.1451 41 H9 1.6327 5.8083 -0.6704 H 1 <0> 0.2015 42 H10 2.2005 10.5720 -0.6139 H 1 <0> 0.1744 43 H11 0.2137 9.6653 3.0595 H 1 <0> 0.1795 44 H12 0.4202 12.0443 1.2822 H 1 <0> 0.4212 45 H13 1.7119 8.1117 -2.2161 H 1 <0> 0.4186 46 H14 -1.2203 3.9358 -3.4259 H 1 <0> 0.0762 47 H15 -2.7634 3.9192 -2.5389 H 1 <0> 0.0707 48 H16 -2.1234 6.1323 -3.1700 H 1 <0> 0.3904 49 H17 -0.6740 0.6611 -2.6307 H 1 <0> 0.3922 50 H18 -0.0051 -0.3393 0.5208 H 1 <0> 0.3901 51 H19 2.5903 1.7131 -1.5032 H 1 <0> 0.3810 52 H20 -4.3666 4.3628 4.6652 H 1 <0> 0.3995 53 H21 -2.6249 3.1375 6.9791 H 1 <0> 0.4045 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 2 14 7 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 9 41 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 42 1 25 13 14 ar 26 13 17 1 27 14 15 ar 28 14 43 1 29 15 16 1 30 17 44 1 31 18 45 1 32 19 20 1 33 20 21 1 34 20 30 1 35 20 22 1 36 22 23 1 37 22 24 1 38 22 35 1 39 24 25 1 40 24 26 1 41 24 34 1 42 26 27 1 43 26 28 1 44 26 33 1 45 28 29 1 46 28 30 1 47 28 31 1 48 31 32 1 49 31 46 1 50 31 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 @MOLECULE ZINC04556539 45 46 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.2289 3.2135 -0.7111 C.3 1 <0> 0.0929 2 C2 0.7475 2.8729 0.4165 C.3 1 <0> 0.1085 3 H1 0.3382 3.2144 1.3673 H 1 <0> 0.0977 4 C3 0.9606 1.3577 0.4671 C.3 1 <0> 0.0885 5 H2 1.3305 1.0095 -0.4973 H 1 <0> 0.0706 6 C4 1.9846 1.0301 1.5582 C.3 1 <0> 0.0858 7 H3 2.1830 -0.0417 1.5621 H 1 <0> 0.0601 8 C5 3.2827 1.7904 1.2696 C.3 1 <0> 0.0524 9 H4 3.7006 1.4511 0.3218 H 1 <0> 0.0804 10 C6 2.9799 3.2889 1.1881 C.3 1 <0> 0.2067 11 H5 3.8925 3.8312 0.9406 H 1 <0> 0.1320 12 O1 1.9983 3.5207 0.1757 O.3 1 <0> -0.3481 13 O2 2.4819 3.7439 2.4478 O.3 1 <0> -0.3172 14 C7 2.4136 5.1664 2.5663 C.3 1 <0> 0.2695 15 C8 1.6625 5.5492 3.8563 C.3 1 <0> 0.1033 16 H6 2.3055 6.1362 4.5122 H 1 <0> 0.0841 17 C9 0.4694 6.4027 3.3616 C.3 1 <0> 0.0412 18 H7 0.3043 7.2581 4.0167 H 1 <0> 0.0799 19 C10 0.9565 6.8624 1.9638 C.3 1 <0> 0.0479 20 H8 1.6216 7.7213 2.0524 H 1 <0> 0.0772 21 O3 1.6734 5.7138 1.4624 O.3 1 <0> -0.3098 22 C11 -0.2333 7.1915 1.0600 C.3 1 <0> 0.0847 23 O4 0.2430 7.6235 -0.2161 O.3 1 <0> -0.5532 24 O5 -0.7146 5.6099 3.2537 O.3 1 <0> -0.5266 25 O6 1.1951 4.3784 4.5291 O.3 1 <0> -0.5062 26 C12 3.8258 5.7548 2.5887 C.3 1 <0> 0.0404 27 O7 4.4465 5.5517 1.3176 O.3 1 <0> -0.5496 28 O8 4.2220 1.5495 2.3192 O.3 1 <0> -0.5503 29 O9 1.4706 1.4275 2.8309 O.3 1 <0> -0.5193 30 O10 -0.2783 0.7109 0.7651 O.3 1 <0> -0.5435 31 O11 -0.5180 4.6127 -0.6845 O.3 1 <0> -0.5471 32 H9 0.2187 2.9532 -1.6703 H 1 <0> 0.0421 33 H10 -1.1515 2.6492 -0.5756 H 1 <0> 0.0621 34 H11 -0.8516 6.3025 0.9351 H 1 <0> 0.0753 35 H12 -0.8261 7.9854 1.5144 H 1 <0> 0.0475 36 H13 -0.4587 7.8496 -0.8420 H 1 <0> 0.3766 37 H14 -1.4663 6.0767 2.8637 H 1 <0> 0.3766 38 H15 0.7148 4.5609 5.3483 H 1 <0> 0.3766 39 H16 3.7711 6.8227 2.7999 H 1 <0> 0.0568 40 H17 4.4130 5.2609 3.3628 H 1 <0> 0.0657 41 H18 5.3465 5.9006 1.2593 H 1 <0> 0.3779 42 H19 5.0671 2.0049 2.2029 H 1 <0> 0.3828 43 H20 2.0686 1.2492 3.5697 H 1 <0> 0.3801 44 H21 -0.2172 -0.2529 0.8128 H 1 <0> 0.3796 45 H22 -1.1323 4.9006 -1.3735 H 1 <0> 0.3674 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 26 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 34 1 35 22 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC13434873 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3459 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5995 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5037 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1002 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2954 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5525 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4616 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2941 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4740 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2961 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1106 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1924 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0834 14 H2 -1.2507 -5.1255 1.1924 H 1 <0> 0.0819 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0830 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0984 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3422 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1472 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7663 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2824 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1160 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1302 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0910 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.2114 25 O6 6.0743 -9.1163 -2.4035 O.2 1 <0> -1.1921 26 O7 4.4219 -10.7796 -3.4271 O.3 1 <0> -1.2042 27 O8 5.0613 -8.6592 -4.7078 O.3 1 <0> -1.2040 28 O9 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5355 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8224 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1991 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2346 32 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0967 33 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0918 34 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0610 35 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0696 36 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3734 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4050 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4195 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 28 36 1 39 29 37 1 40 29 38 1 @MOLECULE ZINC08218947 87 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8218 1.4529 0.0945 C.3 1 <0> -0.1543 2 C2 -2.6591 -0.0501 -0.1407 C.3 1 <0> -0.1260 3 C3 -4.0388 -0.7082 -0.2071 C.3 1 <0> -0.1214 4 C4 -3.8762 -2.2112 -0.4422 C.3 1 <0> -0.1210 5 C5 -5.2558 -2.8693 -0.5087 C.3 1 <0> -0.1206 6 C6 -5.0932 -4.3723 -0.7438 C.3 1 <0> -0.1205 7 C7 -6.4728 -5.0304 -0.8102 C.3 1 <0> -0.1138 8 C8 -6.3102 -6.5334 -1.0454 C.3 1 <0> -0.1013 9 C9 -7.6691 -7.1816 -1.1108 C.2 1 <0> -0.1606 10 C10 -7.9842 -7.9408 -2.1308 C.2 1 <0> -0.1596 11 C11 -6.9312 -8.3244 -3.1383 C.3 1 <0> -0.1014 12 C12 -6.9068 -9.8460 -3.2963 C.3 1 <0> -0.1143 13 C13 -5.8377 -10.2355 -4.3193 C.3 1 <0> -0.1199 14 C14 -5.8133 -11.7571 -4.4772 C.3 1 <0> -0.1206 15 C15 -4.7442 -12.1465 -5.5002 C.3 1 <0> -0.1193 16 C16 -4.7198 -13.6681 -5.6582 C.3 1 <0> -0.1108 17 C17 -3.6508 -14.0576 -6.6811 C.3 1 <0> -0.1124 18 C18 -3.6267 -15.5563 -6.8367 C.2 1 <0> 0.4572 19 O1 -4.3866 -16.2426 -6.1952 O.2 1 <0> -0.5056 20 O2 -2.7610 -16.1289 -7.6879 O.3 1 <0> -0.3425 21 C19 -2.7932 -17.5542 -7.7850 C.3 1 <0> 0.0316 22 C20 -1.7440 -18.0203 -8.7963 C.3 1 <0> 0.1092 23 H1 -0.7677 -17.6258 -8.5150 H 1 <0> 0.1153 24 C21 -1.6919 -19.5494 -8.8090 C.3 1 <0> 0.1093 25 O3 -0.6337 -19.9828 -9.6660 O.3 1 <0> -0.7532 26 P1 -0.2891 -21.5353 -9.9174 P.3 1 <0> 2.2145 27 O4 -0.0450 -22.2348 -8.5616 O.2 1 <0> -1.0900 28 O5 -1.4725 -22.2148 -10.6418 O.3 1 <0> -1.0840 29 O6 1.0345 -21.6507 -10.8268 O.3 1 <0> -0.7605 30 C22 1.6575 -22.8982 -11.1396 C.3 1 <0> 0.1011 31 C23 2.8854 -22.6490 -12.0177 C.3 1 <0> -0.0077 32 N1 3.9158 -21.9555 -11.2332 N.4 1 <0> -0.2688 33 C24 4.3176 -22.7983 -10.0990 C.3 1 <0> -0.0548 34 C25 5.0835 -21.6905 -12.0842 C.3 1 <0> -0.0425 35 C26 3.3767 -20.6843 -10.7318 C.3 1 <0> -0.0397 36 O7 -2.0929 -17.5448 -10.0980 O.3 1 <0> -0.5457 37 H2 -1.8389 1.9217 0.1418 H 1 <0> 0.0533 38 H3 -3.3933 1.8891 -0.7248 H 1 <0> 0.0533 39 H4 -3.3490 1.6187 1.0340 H 1 <0> 0.0533 40 H5 -2.1319 -0.2159 -1.0801 H 1 <0> 0.0602 41 H6 -2.0876 -0.4863 0.6786 H 1 <0> 0.0602 42 H7 -4.5660 -0.5424 0.7324 H 1 <0> 0.0606 43 H8 -4.6103 -0.2720 -1.0263 H 1 <0> 0.0606 44 H9 -3.3489 -2.3770 -1.3817 H 1 <0> 0.0605 45 H10 -3.3046 -2.6474 0.3770 H 1 <0> 0.0605 46 H11 -5.7830 -2.7035 0.4308 H 1 <0> 0.0607 47 H12 -5.8273 -2.4331 -1.3279 H 1 <0> 0.0607 48 H13 -4.5659 -4.5381 -1.6833 H 1 <0> 0.0608 49 H14 -4.5216 -4.8085 0.0754 H 1 <0> 0.0610 50 H15 -7.0001 -4.8646 0.1292 H 1 <0> 0.0611 51 H16 -7.0443 -4.5942 -1.6295 H 1 <0> 0.0615 52 H17 -5.7829 -6.6992 -1.9849 H 1 <0> 0.0755 53 H18 -5.7386 -6.9696 -0.2261 H 1 <0> 0.0675 54 H19 -8.3832 -7.0201 -0.3168 H 1 <0> 0.1071 55 H20 -8.9986 -8.2919 -2.2496 H 1 <0> 0.1073 56 H21 -7.1620 -7.8631 -4.0986 H 1 <0> 0.0676 57 H22 -5.9563 -7.9791 -2.7943 H 1 <0> 0.0753 58 H23 -6.6760 -10.3074 -2.3361 H 1 <0> 0.0619 59 H24 -7.8817 -10.1913 -3.6403 H 1 <0> 0.0618 60 H25 -6.0685 -9.7741 -5.2795 H 1 <0> 0.0617 61 H26 -4.8628 -9.8902 -3.9752 H 1 <0> 0.0612 62 H27 -5.5825 -12.2184 -3.5170 H 1 <0> 0.0629 63 H28 -6.7882 -12.1024 -4.8212 H 1 <0> 0.0631 64 H29 -4.9750 -11.6852 -6.4604 H 1 <0> 0.0648 65 H30 -3.7693 -11.8012 -5.1562 H 1 <0> 0.0644 66 H31 -4.4890 -14.1294 -4.6979 H 1 <0> 0.0722 67 H32 -5.6947 -14.0134 -6.0022 H 1 <0> 0.0724 68 H33 -3.8815 -13.5962 -7.6413 H 1 <0> 0.1067 69 H34 -2.6758 -13.7123 -6.3371 H 1 <0> 0.1058 70 H35 -2.5763 -17.9898 -6.8096 H 1 <0> 0.0823 71 H36 -3.7821 -17.8737 -8.1138 H 1 <0> 0.0769 72 H37 -1.5135 -19.9152 -7.7979 H 1 <0> 0.0694 73 H38 -2.6403 -19.9423 -9.1755 H 1 <0> 0.0638 74 H39 1.9643 -23.3923 -10.2178 H 1 <0> 0.0803 75 H40 0.9511 -23.5330 -11.6745 H 1 <0> 0.1015 76 H41 3.2784 -23.6020 -12.3717 H 1 <0> 0.1373 77 H42 2.6027 -22.0329 -12.8713 H 1 <0> 0.1354 78 H43 4.7176 -23.7415 -10.4710 H 1 <0> 0.1197 79 H44 5.0821 -22.2837 -9.5169 H 1 <0> 0.1200 80 H45 3.4511 -22.9949 -9.4676 H 1 <0> 0.1286 81 H46 4.7854 -21.0652 -12.9257 H 1 <0> 0.1184 82 H47 5.8480 -21.1760 -11.5021 H 1 <0> 0.1178 83 H48 5.4835 -22.6337 -12.4562 H 1 <0> 0.1172 84 H49 2.6286 -20.8843 -9.9647 H 1 <0> 0.1331 85 H50 4.1847 -20.0900 -10.3052 H 1 <0> 0.1075 86 H51 2.9167 -20.1354 -11.5535 H 1 <0> 0.1219 87 H52 -2.9520 -17.8570 -10.4136 H 1 <0> 0.3755 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 48 1 19 6 49 1 20 7 8 1 21 7 50 1 22 7 51 1 23 8 9 1 24 8 52 1 25 8 53 1 26 9 10 2 27 9 54 1 28 10 11 1 29 10 55 1 30 11 12 1 31 11 56 1 32 11 57 1 33 12 13 1 34 12 58 1 35 12 59 1 36 13 14 1 37 13 60 1 38 13 61 1 39 14 15 1 40 14 62 1 41 14 63 1 42 15 16 1 43 15 64 1 44 15 65 1 45 16 17 1 46 16 66 1 47 16 67 1 48 17 18 1 49 17 68 1 50 17 69 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 70 1 56 21 71 1 57 22 23 1 58 22 24 1 59 22 36 1 60 24 25 1 61 24 72 1 62 24 73 1 63 25 26 1 64 26 27 2 65 26 28 1 66 26 29 1 67 29 30 1 68 30 31 1 69 30 74 1 70 30 75 1 71 31 32 1 72 31 76 1 73 31 77 1 74 32 33 1 75 32 34 1 76 32 35 1 77 33 78 1 78 33 79 1 79 33 80 1 80 34 81 1 81 34 82 1 82 34 83 1 83 35 84 1 84 35 85 1 85 35 86 1 86 36 87 1 @MOLECULE ZINC02539606 20 19 0 0 0 SMALL USER_CHARGES pentane-1-sulfonic acid @ATOM 1 C1 -1.7332 2.3633 6.2726 C.3 1 <0> -0.1507 2 C2 -0.8118 1.8548 5.1620 C.3 1 <0> -0.1292 3 C3 -1.4214 2.1914 3.7996 C.3 1 <0> -0.1138 4 C4 -0.5000 1.6830 2.6890 C.3 1 <0> -0.1075 5 C5 -1.1096 2.0196 1.3266 C.3 1 <0> -0.6747 6 S1 -0.0172 1.4168 0.0098 S.o2 1 <0> 2.6409 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -1.0568 8 O2 1.1953 2.1578 0.0022 O.2 1 <0> -1.0568 9 H1 -1.2989 2.1235 7.2432 H 1 <0> 0.0503 10 H2 -1.8484 3.4435 6.1830 H 1 <0> 0.0518 11 H3 -2.7086 1.8851 6.1828 H 1 <0> 0.0518 12 H4 -0.6965 0.7747 5.2516 H 1 <0> 0.0616 13 H5 0.1636 2.3330 5.2517 H 1 <0> 0.0616 14 H6 -1.5366 3.2716 3.7100 H 1 <0> 0.0595 15 H7 -2.3968 1.7133 3.7098 H 1 <0> 0.0595 16 H8 -0.3847 0.6028 2.7786 H 1 <0> 0.0681 17 H9 0.4754 2.1612 2.7787 H 1 <0> 0.0681 18 H10 -1.2249 3.0998 1.2370 H 1 <0> 0.1034 19 H11 -2.0850 1.5414 1.2369 H 1 <0> 0.1034 20 O3 -0.7164 1.8028 -1.2858 O.3 1 <0> -1.0906 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 2 18 6 8 2 19 6 20 1 @MOLECULE ZINC04556540 45 46 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.2360 0.3467 -0.2472 C.3 1 <0> 0.0951 2 C2 -0.7732 0.9941 1.0308 C.3 1 <0> 0.1168 3 H1 -0.7012 2.0785 0.9469 H 1 <0> 0.0710 4 C3 0.0520 0.5189 2.2296 C.3 1 <0> 0.0900 5 H2 0.0136 -0.5687 2.2900 H 1 <0> 0.0812 6 C4 -0.5290 1.1237 3.5114 C.3 1 <0> 0.0843 7 H3 -0.4455 2.2098 3.4725 H 1 <0> 0.0786 8 C5 -2.0040 0.7270 3.6270 C.3 1 <0> 0.0572 9 H4 -2.4398 1.1977 4.5082 H 1 <0> 0.0687 10 C6 -2.7498 1.1941 2.3743 C.3 1 <0> 0.2173 11 H5 -2.7040 2.2811 2.3082 H 1 <0> 0.0930 12 O1 -2.1398 0.6201 1.2164 O.3 1 <0> -0.3419 13 O2 -4.1148 0.7783 2.4495 O.3 1 <0> -0.3298 14 C7 -4.9316 1.2696 1.3848 C.3 1 <0> 0.2781 15 C8 -6.3267 0.6117 1.4485 C.3 1 <0> 0.1010 16 H6 -7.1031 1.3196 1.1581 H 1 <0> 0.0980 17 C9 -6.2008 -0.5300 0.4032 C.3 1 <0> 0.0431 18 H7 -7.1702 -0.7726 -0.0323 H 1 <0> 0.0860 19 C10 -5.2674 0.1303 -0.6425 C.3 1 <0> 0.0484 20 H8 -5.8433 0.7635 -1.3174 H 1 <0> 0.0852 21 O3 -4.3456 0.9248 0.1240 O.3 1 <0> -0.3113 22 C11 -4.5146 -0.9411 -1.4339 C.3 1 <0> 0.0821 23 O4 -3.7492 -0.3195 -2.4683 O.3 1 <0> -0.5513 24 O5 -5.5930 -1.6890 0.9771 O.3 1 <0> -0.5258 25 O6 -6.5823 0.0867 2.7527 O.3 1 <0> -0.5206 26 C12 -5.0689 2.7894 1.4950 C.3 1 <0> 0.0511 27 O7 -3.7958 3.3999 1.2750 O.3 1 <0> -0.5495 28 O8 -2.1088 -0.6934 3.7433 O.3 1 <0> -0.5421 29 O9 0.1896 0.6275 4.6425 O.3 1 <0> -0.5504 30 O10 1.4083 0.9410 2.0731 O.3 1 <0> -0.5587 31 O11 -0.9296 0.8778 -1.3780 O.3 1 <0> -0.5492 32 H9 -0.3893 -0.7315 -0.2004 H 1 <0> 0.0477 33 H10 0.8290 0.5584 -0.3418 H 1 <0> 0.0662 34 H11 -3.8475 -1.4851 -0.7653 H 1 <0> 0.0626 35 H12 -5.2292 -1.6345 -1.8774 H 1 <0> 0.0496 36 H13 -3.2448 -0.9404 -3.0116 H 1 <0> 0.3766 37 H14 -5.4941 -2.4274 0.3605 H 1 <0> 0.3778 38 H15 -7.4468 -0.3371 2.8437 H 1 <0> 0.3827 39 H16 -5.7768 3.1455 0.7465 H 1 <0> 0.0614 40 H17 -5.4300 3.0504 2.4898 H 1 <0> 0.0673 41 H18 -3.8077 4.3653 1.3300 H 1 <0> 0.3780 42 H19 -3.0172 -1.0158 3.8206 H 1 <0> 0.3875 43 H20 -0.1259 0.9699 5.4900 H 1 <0> 0.3838 44 H21 1.9895 0.6737 2.7983 H 1 <0> 0.3893 45 H22 -0.6400 0.5114 -2.2248 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 26 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 34 1 35 22 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC03875248 32 33 0 0 0 SMALL USER_CHARGES [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -1.1966 3.0370 0.0298 C.2 1 <0> -0.3122 2 C2 -0.0204 3.7001 0.0221 C.2 1 <0> 0.2193 3 N1 1.1536 2.9973 0.0071 N.am 1 <0> -0.5155 4 C3 1.1469 1.6519 -0.0000 C.2 1 <0> 0.6965 5 O1 2.2017 1.0474 -0.0129 O.2 1 <0> -0.5268 6 N2 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6677 7 H1 0.0024 -0.0341 0.0061 H 1 <0> 0.4222 8 C4 -1.1893 1.6214 0.0165 C.2 1 <0> 0.5573 9 O2 -2.2375 1.0014 0.0182 O.2 1 <0> -0.5531 10 C5 2.4298 3.7166 -0.0007 C.3 1 <0> 0.2812 11 H2 2.5344 4.3123 0.9061 H 1 <0> 0.1004 12 C6 2.5313 4.6182 -1.2510 C.3 1 <0> 0.1246 13 H3 2.2691 5.6466 -1.0026 H 1 <0> 0.0784 14 C7 4.0174 4.5228 -1.6630 C.3 1 <0> 0.0696 15 H4 4.4893 5.5045 -1.6206 H 1 <0> 0.0760 16 C8 4.6380 3.5749 -0.6128 C.3 1 <0> 0.0381 17 H5 5.0832 4.1486 0.2001 H 1 <0> 0.0783 18 O3 3.5293 2.7884 -0.1248 O.3 1 <0> -0.3070 19 C9 5.6882 2.6728 -1.2642 C.3 1 <0> 0.0862 20 O4 6.3311 1.8872 -0.2584 O.3 1 <0> -0.5653 21 O5 4.1390 3.9664 -2.9736 O.3 1 <0> -0.5071 22 O6 1.6873 4.1254 -2.2935 O.3 1 <0> -0.7109 23 P1 0.4859 4.9875 -2.9303 P.3 1 <0> 2.1208 24 O7 -0.4247 5.4355 -1.8530 O.2 1 <0> -1.1450 25 H6 -2.1304 3.5794 0.0413 H 1 <0> 0.1673 26 H7 -0.0063 4.7800 0.0274 H 1 <0> 0.2067 27 H8 5.2044 2.0143 -1.9856 H 1 <0> 0.0696 28 H9 6.4297 3.2879 -1.7739 H 1 <0> 0.0546 29 H10 7.0106 1.2902 -0.6003 H 1 <0> 0.3725 30 H11 5.0515 3.8838 -3.2827 H 1 <0> 0.3532 31 O8 1.0908 6.2715 -3.6902 O.3 1 <0> -1.1930 32 O9 -0.3299 4.0782 -3.9790 O.3 1 <0> -1.1691 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 30 1 30 22 23 1 31 23 24 2 32 23 31 1 33 23 32 1 @MOLECULE ZINC00388511 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.0859 2 C2 1.1695 2.0870 0.0021 C.ar 1 <0> -0.1298 3 C3 2.3806 1.4115 -0.0131 C.ar 1 <0> 0.1293 4 C4 2.3986 0.0234 -0.0208 C.ar 1 <0> -0.0645 5 C5 1.2086 -0.6819 -0.0132 C.ar 1 <0> -0.0189 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1090 7 Cl1 1.2287 -2.4178 -0.0233 Cl 1 <0> -0.0410 8 Cl2 3.9124 -0.8262 -0.0404 Cl 1 <0> -0.0340 9 O1 3.5481 2.1074 -0.0210 O.3 1 <0> -0.4821 10 H1 -0.9595 1.9044 0.0260 H 1 <0> 0.1455 11 H2 1.1534 3.1669 0.0077 H 1 <0> 0.1460 12 H3 -0.9263 -0.5559 0.0083 H 1 <0> 0.1466 13 H4 3.8946 2.3043 0.8601 H 1 <0> 0.3978 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 9 13 1 @MOLECULE ZINC04556541 45 46 0 0 0 SMALL USER_CHARGES 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.6183 -1.9427 -1.6644 C.3 1 <0> 0.0853 2 C2 2.9037 -1.6951 -0.3344 C.3 1 <0> 0.1153 3 H1 1.9043 -2.1286 -0.3724 H 1 <0> 0.0975 4 C3 3.6990 -2.3445 0.8011 C.3 1 <0> 0.0820 5 H2 3.7380 -3.4231 0.6481 H 1 <0> 0.0744 6 C4 3.0099 -2.0413 2.1351 C.3 1 <0> 0.0893 7 H3 3.6012 -2.4533 2.9529 H 1 <0> 0.0581 8 C5 2.8914 -0.5233 2.3025 C.3 1 <0> 0.0548 9 H4 3.8874 -0.0828 2.3458 H 1 <0> 0.0832 10 C6 2.1272 0.0557 1.1090 C.3 1 <0> 0.2063 11 H5 2.0768 1.1406 1.2014 H 1 <0> 0.1296 12 O1 2.8046 -0.2885 -0.1013 O.3 1 <0> -0.3410 13 O2 0.8037 -0.4825 1.0840 O.3 1 <0> -0.3265 14 C7 -0.0672 0.1594 0.1503 C.3 1 <0> 0.2728 15 C8 -1.4919 -0.4211 0.2786 C.3 1 <0> 0.1027 16 H6 -2.2421 0.3565 0.1347 H 1 <0> 0.0917 17 C9 -1.5320 -1.4552 -0.8794 C.3 1 <0> 0.0423 18 H7 -2.5491 -1.5958 -1.2454 H 1 <0> 0.0810 19 C10 -0.6508 -0.7455 -1.9380 C.3 1 <0> 0.0491 20 H8 -1.2394 -0.0136 -2.4911 H 1 <0> 0.0800 21 O3 0.3848 -0.0892 -1.1859 O.3 1 <0> -0.3142 22 C11 -0.0432 -1.7711 -2.8971 C.3 1 <0> 0.0896 23 O4 0.6694 -1.0914 -3.9325 O.3 1 <0> -0.5437 24 O5 -0.9546 -2.6995 -0.4791 O.3 1 <0> -0.5200 25 O6 -1.6667 -1.0655 1.5421 O.3 1 <0> -0.5144 26 C12 -0.0945 1.6657 0.4172 C.3 1 <0> 0.0459 27 O7 1.1817 2.2279 0.1054 O.3 1 <0> -0.5408 28 O8 2.1859 -0.2285 3.5097 O.3 1 <0> -0.5536 29 O9 1.7062 -2.6264 2.1435 O.3 1 <0> -0.5297 30 O10 5.0268 -1.8165 0.8186 O.3 1 <0> -0.5471 31 O11 2.8186 -1.4385 -2.7360 O.3 1 <0> -0.5361 32 H9 4.5820 -1.4334 -1.6594 H 1 <0> 0.0542 33 H10 3.7738 -3.0131 -1.7996 H 1 <0> 0.0458 34 H11 0.6415 -2.4192 -2.3499 H 1 <0> 0.0640 35 H12 -0.8385 -2.3723 -3.3377 H 1 <0> 0.0409 36 H13 1.0819 -1.6809 -4.5785 H 1 <0> 0.3715 37 H14 -0.9581 -3.3753 -1.1707 H 1 <0> 0.3737 38 H15 -2.5460 -1.4466 1.6709 H 1 <0> 0.3782 39 H16 -0.8585 2.1312 -0.2054 H 1 <0> 0.0577 40 H17 -0.3234 1.8445 1.4678 H 1 <0> 0.0650 41 H18 1.2373 3.1822 0.2512 H 1 <0> 0.3747 42 H19 2.0705 0.7170 3.6769 H 1 <0> 0.3811 43 H20 1.2091 -2.4678 2.9577 H 1 <0> 0.3872 44 H21 5.5861 -2.1817 1.5178 H 1 <0> 0.3766 45 H22 3.2109 -1.5615 -3.6112 H 1 <0> 0.3657 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 26 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 34 1 35 22 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC04353077 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0177 1.4544 0.0100 C.ar 1 <0> -0.1350 2 C2 1.2354 2.1367 0.0017 C.ar 1 <0> 0.2946 3 N1 2.3613 1.4062 -0.0130 N.ar 1 <0> -0.6496 4 C3 2.3158 0.0913 -0.0196 C.ar 1 <0> 0.6331 5 N2 1.1808 -0.6056 -0.0125 N.ar 1 <0> -0.6714 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.5437 7 O1 -1.1465 -0.7182 0.0096 O.3 1 <0> -0.6477 8 N3 3.5114 -0.6050 -0.0352 N.pl3 1 <0> -0.8300 9 N4 0.9323 3.4216 0.0120 N.2 1 <0> -0.3359 10 N5 -0.3500 3.5459 0.0251 N.pl3 1 <0> -0.2452 11 N6 -0.9384 2.3990 0.0290 N.2 1 <0> -0.2274 12 H1 4.3532 -0.1232 -0.0410 H 1 <0> 0.4026 13 H2 3.5077 -1.5750 -0.0404 H 1 <0> 0.4060 14 H3 -0.8151 4.3971 0.0350 H 1 <0> 0.4622 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 2 4 2 3 ar 5 2 9 2 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 15 10 14 1 @MOLECULE ZINC13412861 53 56 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.8740 4.3579 -1.2057 C.ar 1 <0> -0.0502 2 C2 4.0205 5.1245 -1.2113 C.ar 1 <0> -0.1256 3 C3 4.5518 5.5918 -0.0180 C.ar 1 <0> 0.1374 4 C4 3.9285 5.2891 1.1913 C.ar 1 <0> 0.0901 5 C5 2.7766 4.5258 1.2027 C.ar 1 <0> -0.0779 6 C6 2.2458 4.0505 0.0018 C.ar 1 <0> -0.1151 7 C7 1.0164 3.2279 0.0092 C.2 1 <0> 0.2620 8 C8 1.1410 1.8302 0.1114 C.2 1 <0> 0.0575 9 C9 -0.0143 1.0793 0.1168 C.2 1 <0> 0.0017 10 C10 -1.2157 1.8116 0.0116 C.ar 1 <0> -0.1392 11 C11 -2.4691 1.1727 0.0110 C.ar 1 <0> 0.1952 12 C12 -3.6089 1.9211 -0.0872 C.ar 1 <0> -0.1450 13 C13 -3.5382 3.3124 -0.1813 C.ar 1 <0> 0.2294 14 C14 -2.3237 3.9631 -0.1776 C.ar 1 <0> -0.1677 15 C15 -1.1350 3.2241 -0.0781 C.ar 1 <0> 0.1300 16 O1 -0.0540 3.7847 -0.0733 O.3 1 <0> -0.0098 17 O2 -4.6839 4.0353 -0.2774 O.3 1 <0> -0.4739 18 O3 -2.5460 -0.1796 0.1021 O.3 1 <0> -0.4724 19 O4 2.3619 1.2395 0.2024 O.3 1 <0> -0.2517 20 C16 2.3872 -0.1857 0.3030 C.3 1 <0> 0.2182 21 H1 1.7015 -0.5070 1.0870 H 1 <0> 0.0850 22 C17 3.8060 -0.6483 0.6446 C.3 1 <0> 0.0639 23 H2 4.4989 -0.2915 -0.1175 H 1 <0> 0.1006 24 C18 3.8383 -2.1790 0.6913 C.3 1 <0> 0.0874 25 H3 3.1831 -2.5334 1.4871 H 1 <0> 0.0798 26 C19 3.3551 -2.7302 -0.6537 C.3 1 <0> 0.0840 27 H4 3.3223 -3.8189 -0.6106 H 1 <0> 0.0957 28 C20 1.9537 -2.1872 -0.9451 C.3 1 <0> 0.1109 29 H5 1.2623 -2.5349 -0.1776 H 1 <0> 0.0926 30 O5 1.9881 -0.7586 -0.9438 O.3 1 <0> -0.3754 31 C21 1.4881 -2.6854 -2.3148 C.3 1 <0> 0.0879 32 O6 0.1372 -2.2758 -2.5367 O.3 1 <0> -0.5773 33 O7 4.2521 -2.3201 -1.6878 O.3 1 <0> -0.5468 34 O8 5.1745 -2.6217 0.9371 O.3 1 <0> -0.5471 35 O9 4.1857 -0.1235 1.9184 O.3 1 <0> -0.5503 36 O10 4.4515 5.7484 2.3597 O.3 1 <0> -0.4770 37 O11 5.6817 6.3464 -0.0283 O.3 1 <0> -0.4797 38 H6 2.4626 3.9950 -2.1361 H 1 <0> 0.1437 39 H7 4.5059 5.3613 -2.1466 H 1 <0> 0.1558 40 H8 2.2905 4.2936 2.1387 H 1 <0> 0.1465 41 H9 -0.0009 0.0020 0.1918 H 1 <0> 0.1960 42 H10 -4.5719 1.4322 -0.0917 H 1 <0> 0.1746 43 H11 -2.2867 5.0400 -0.2508 H 1 <0> 0.1801 44 H12 -4.9803 4.1835 -1.1859 H 1 <0> 0.4213 45 H13 -2.5328 -0.6328 -0.7520 H 1 <0> 0.4189 46 H14 2.1274 -2.2648 -3.0910 H 1 <0> 0.0741 47 H15 1.5476 -3.7733 -2.3452 H 1 <0> 0.0759 48 H16 -0.2245 -2.5577 -3.3880 H 1 <0> 0.3916 49 H17 5.1610 -2.6263 -1.5644 H 1 <0> 0.3963 50 H18 5.5472 -2.3035 1.7708 H 1 <0> 0.4005 51 H19 4.1826 0.8425 1.9626 H 1 <0> 0.3937 52 H20 4.1134 6.6135 2.6287 H 1 <0> 0.3993 53 H21 5.5192 7.2970 -0.1000 H 1 <0> 0.4043 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 2 14 7 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 9 41 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 42 1 25 13 14 ar 26 13 17 1 27 14 15 ar 28 14 43 1 29 15 16 1 30 17 44 1 31 18 45 1 32 19 20 1 33 20 21 1 34 20 30 1 35 20 22 1 36 22 23 1 37 22 24 1 38 22 35 1 39 24 25 1 40 24 26 1 41 24 34 1 42 26 27 1 43 26 28 1 44 26 33 1 45 28 29 1 46 28 30 1 47 28 31 1 48 31 32 1 49 31 46 1 50 31 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 @MOLECULE ZINC03875249 32 33 0 0 0 SMALL USER_CHARGES [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -4.1442 4.2192 -2.0836 C.2 1 <0> -0.3283 2 C2 -3.3552 3.1350 -1.9253 C.2 1 <0> 0.1884 3 N1 -3.2560 2.2160 -2.9342 N.am 1 <0> -0.5413 4 C3 -3.9331 2.3853 -4.0844 C.2 1 <0> 0.6693 5 O1 -3.8268 1.5587 -4.9698 O.2 1 <0> -0.4428 6 N2 -4.7306 3.4541 -4.2668 N.am 1 <0> -0.6603 7 H1 -5.2326 3.5602 -5.1251 H 1 <0> 0.4345 8 C4 -4.8554 4.3824 -3.2968 C.2 1 <0> 0.5575 9 O2 -5.5734 5.3519 -3.4627 O.2 1 <0> -0.5493 10 C5 -2.3996 1.0398 -2.7628 C.3 1 <0> 0.2794 11 H2 -2.8878 0.1613 -3.1847 H 1 <0> 0.1496 12 C6 -1.0449 1.2718 -3.4597 C.3 1 <0> 0.1484 13 H3 -1.0280 2.2474 -3.9456 H 1 <0> 0.0743 14 C7 -0.0121 1.2222 -2.3076 C.3 1 <0> 0.0671 15 H4 0.7486 1.9928 -2.4330 H 1 <0> 0.0847 16 C8 -0.8949 1.5131 -1.0673 C.3 1 <0> 0.0258 17 H5 -1.0623 2.5846 -0.9581 H 1 <0> 0.0866 18 O3 -2.1312 0.8300 -1.3663 O.3 1 <0> -0.3407 19 C9 -0.2537 0.9379 0.1972 C.3 1 <0> 0.0818 20 O4 -1.0253 1.3189 1.3380 O.3 1 <0> -0.5668 21 O5 0.5869 -0.0719 -2.2151 O.3 1 <0> -0.5080 22 O6 -0.7845 0.2367 -4.4099 O.3 1 <0> -0.7108 23 P1 -0.4855 0.5286 -5.9647 P.3 1 <0> 2.1145 24 O7 -1.5889 1.3319 -6.5370 O.2 1 <0> -1.1385 25 H6 -4.2313 4.9524 -1.2954 H 1 <0> 0.1624 26 H7 -2.8049 2.9939 -1.0068 H 1 <0> 0.1721 27 H8 -0.2223 -0.1493 0.1264 H 1 <0> 0.0686 28 H9 0.7603 1.3248 0.2986 H 1 <0> 0.0641 29 H10 -0.6764 0.9883 2.1771 H 1 <0> 0.3771 30 H11 1.1741 -0.1800 -1.4544 H 1 <0> 0.3542 31 O8 0.8974 1.3416 -6.1018 O.3 1 <0> -1.1984 32 O9 -0.3689 -0.8665 -6.7599 O.3 1 <0> -1.1750 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 30 1 30 22 23 1 31 23 24 2 32 23 31 1 33 23 32 1 @MOLECULE ZINC13434875 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3493 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5986 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5029 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1031 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3004 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5488 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4626 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2832 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4769 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3005 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1185 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1893 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0809 14 H2 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0897 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0879 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1096 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3472 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1345 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7647 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2823 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1167 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1304 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0909 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.2113 25 O6 1.1061 -8.5304 6.1191 O.2 1 <0> -1.1923 26 O7 2.2647 -10.5203 5.0041 O.3 1 <0> -1.2040 27 O8 3.6351 -8.4874 5.7351 O.3 1 <0> -1.2038 28 O9 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5370 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8238 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2007 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2277 32 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0972 33 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0916 34 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0629 35 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0617 36 H10 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3747 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4050 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4177 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 28 36 1 39 29 37 1 40 29 38 1 @MOLECULE ZINC03875250 32 33 0 0 0 SMALL USER_CHARGES [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -1.7403 4.5402 3.3928 C.2 1 <0> -0.3351 2 C2 -1.2149 3.5860 2.5951 C.2 1 <0> 0.2059 3 N1 0.0361 3.0971 2.8568 N.am 1 <0> -0.5175 4 C3 0.7452 3.5547 3.9046 C.2 1 <0> 0.6844 5 O1 1.8530 3.1031 4.1217 O.2 1 <0> -0.4762 6 N2 0.2477 4.5091 4.7129 N.am 1 <0> -0.6620 7 H1 0.7917 4.8430 5.4827 H 1 <0> 0.4337 8 C4 -0.9812 5.0167 4.4888 C.2 1 <0> 0.5576 9 O2 -1.4338 5.8772 5.2220 O.2 1 <0> -0.5474 10 C5 0.6061 2.0614 1.9916 C.3 1 <0> 0.2720 11 H2 1.1631 1.3337 2.5818 H 1 <0> 0.1413 12 C6 1.5146 2.6951 0.9075 C.3 1 <0> 0.1437 13 H3 1.0997 3.6393 0.5547 H 1 <0> 0.0851 14 C7 1.4805 1.6247 -0.2105 C.3 1 <0> 0.0158 15 H4 2.3613 0.9850 -0.1559 H 1 <0> 0.1452 16 C8 0.2047 0.8121 0.0836 C.3 1 <0> 0.0570 17 H5 0.4671 -0.2221 0.3067 H 1 <0> 0.0945 18 O3 -0.4307 1.4122 1.2248 O.3 1 <0> -0.3716 19 C9 -0.7335 0.8615 -1.1240 C.3 1 <0> 0.0835 20 O4 -1.8620 0.0179 -0.8854 O.3 1 <0> -0.5670 21 O5 1.3933 2.2454 -1.4947 O.3 1 <0> -0.5421 22 O6 2.8441 2.8771 1.3988 O.3 1 <0> -0.7206 23 P1 3.9963 1.7633 1.2439 P.3 1 <0> 2.1199 24 O7 3.5397 0.4933 1.8513 O.2 1 <0> -1.1546 25 H6 -2.7264 4.9350 3.1973 H 1 <0> 0.1643 26 H7 -1.7793 3.2101 1.7545 H 1 <0> 0.1780 27 H8 -1.0721 1.8858 -1.2794 H 1 <0> 0.0614 28 H9 -0.2026 0.5158 -2.0110 H 1 <0> 0.0631 29 H10 -2.5005 0.0003 -1.6114 H 1 <0> 0.3710 30 H11 1.3105 1.6210 -2.2285 H 1 <0> 0.3679 31 O8 4.3098 1.5291 -0.3179 O.3 1 <0> -1.1799 32 O9 5.3318 2.2654 1.9899 O.3 1 <0> -1.1711 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 30 1 30 22 23 1 31 23 24 2 32 23 31 1 33 23 32 1 @MOLECULE ZINC13412864 53 56 0 0 0 SMALL USER_CHARGES (2S,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.9791 3.8950 -0.3271 C.ar 1 <0> -0.0559 2 C2 4.4519 4.7722 0.6265 C.ar 1 <0> -0.1265 3 C3 4.9445 4.2922 1.8312 C.ar 1 <0> 0.1363 4 C4 4.9590 2.9217 2.0848 C.ar 1 <0> 0.0920 5 C5 4.4817 2.0385 1.1353 C.ar 1 <0> -0.0736 6 C6 3.9856 2.5222 -0.0770 C.ar 1 <0> -0.1113 7 C7 3.4735 1.5807 -1.0965 C.2 1 <0> 0.2578 8 C8 2.1108 1.2314 -1.0678 C.2 1 <0> 0.0538 9 C9 1.6518 0.3493 -2.0216 C.2 1 <0> 0.0030 10 C10 2.6178 -0.1054 -2.9440 C.ar 1 <0> -0.1385 11 C11 2.2862 -1.0055 -3.9730 C.ar 1 <0> 0.1956 12 C12 3.2546 -1.4247 -4.8422 C.ar 1 <0> -0.1461 13 C13 4.5675 -0.9667 -4.7161 C.ar 1 <0> 0.2290 14 C14 4.9187 -0.0849 -3.7173 C.ar 1 <0> -0.1687 15 C15 3.9484 0.3646 -2.8088 C.ar 1 <0> 0.1300 16 O1 4.2433 1.1436 -1.9204 O.3 1 <0> -0.0112 17 O2 5.5127 -1.3965 -5.5915 O.3 1 <0> -0.4743 18 O3 1.0119 -1.4557 -4.1019 O.3 1 <0> -0.4724 19 O4 1.2751 1.7434 -0.1259 O.3 1 <0> -0.2775 20 C16 -0.0918 1.3297 -0.1775 C.3 1 <0> 0.2042 21 H1 -0.1434 0.2413 -0.1515 H 1 <0> 0.1291 22 C17 -0.8452 1.9055 1.0244 C.3 1 <0> 0.0675 23 H2 -1.8776 1.5564 1.0084 H 1 <0> 0.1147 24 C18 -0.8194 3.4352 0.9482 C.3 1 <0> 0.0842 25 H3 0.2103 3.7863 1.0146 H 1 <0> 0.0802 26 C19 -1.4271 3.8792 -0.3859 C.3 1 <0> 0.0881 27 H4 -1.3625 4.9639 -0.4726 H 1 <0> 0.0902 28 C20 -0.6513 3.2272 -1.5334 C.3 1 <0> 0.1004 29 H5 0.3840 3.5677 -1.5118 H 1 <0> 0.0859 30 O5 -0.6886 1.8064 -1.3853 O.3 1 <0> -0.3550 31 C21 -1.2893 3.6183 -2.8678 C.3 1 <0> 0.0863 32 O6 -0.4984 3.1064 -3.9422 O.3 1 <0> -0.5785 33 O7 -2.7969 3.4763 -0.4444 O.3 1 <0> -0.5486 34 O8 -1.5810 3.9805 2.0274 O.3 1 <0> -0.5530 35 O9 -0.2148 1.4770 2.2331 O.3 1 <0> -0.5451 36 O10 5.4425 2.4539 3.2667 O.3 1 <0> -0.4768 37 O11 5.4141 5.1598 2.7656 O.3 1 <0> -0.4798 38 H6 3.6002 4.2710 -1.2660 H 1 <0> 0.1420 39 H7 4.4425 5.8347 0.4332 H 1 <0> 0.1550 40 H8 4.4927 0.9763 1.3303 H 1 <0> 0.1454 41 H9 0.6209 0.0301 -2.0625 H 1 <0> 0.2008 42 H10 3.0021 -2.1160 -5.6326 H 1 <0> 0.1741 43 H11 5.9388 0.2598 -3.6340 H 1 <0> 0.1793 44 H12 5.6009 -0.8419 -6.3788 H 1 <0> 0.4210 45 H13 0.4569 -0.9074 -4.6732 H 1 <0> 0.4181 46 H14 -2.2947 3.2012 -2.9260 H 1 <0> 0.0761 47 H15 -1.3419 4.7046 -2.9409 H 1 <0> 0.0724 48 H16 -0.8443 3.3169 -4.8203 H 1 <0> 0.3913 49 H17 -3.3471 3.8498 0.2576 H 1 <0> 0.3965 50 H18 -1.2544 3.7335 2.9034 H 1 <0> 0.3993 51 H19 -0.1909 0.5168 2.3452 H 1 <0> 0.3904 52 H20 6.3901 2.2615 3.2555 H 1 <0> 0.3990 53 H21 6.3578 5.3541 2.6829 H 1 <0> 0.4039 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 2 14 7 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 9 41 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 42 1 25 13 14 ar 26 13 17 1 27 14 15 ar 28 14 43 1 29 15 16 1 30 17 44 1 31 18 45 1 32 19 20 1 33 20 21 1 34 20 30 1 35 20 22 1 36 22 23 1 37 22 24 1 38 22 35 1 39 24 25 1 40 24 26 1 41 24 34 1 42 26 27 1 43 26 28 1 44 26 33 1 45 28 29 1 46 28 30 1 47 28 31 1 48 31 32 1 49 31 46 1 50 31 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 @MOLECULE ZINC40165236 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1426 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0354 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1129 4 C3 0.7309 -0.5033 1.2229 C.ar 1 <0> -0.0837 5 C4 2.0501 -0.1479 1.4338 C.ar 1 <0> -0.0776 6 C5 2.7187 -0.6058 2.5537 C.ar 1 <0> -0.1141 7 C6 2.0680 -1.4188 3.4630 C.ar 1 <0> -0.0758 8 C7 0.7486 -1.7734 3.2525 C.ar 1 <0> -0.1236 9 C8 0.0787 -1.3120 2.1348 C.ar 1 <0> -0.1057 10 C9 2.7972 -1.9188 4.6833 C.3 1 <0> -0.0776 11 C10 2.6142 -0.9230 5.8304 C.3 1 <0> -0.0898 12 C11 3.2480 -1.4887 7.1029 C.3 1 <0> -0.1478 13 C12 3.2904 0.4011 5.4691 C.3 1 <0> -0.1523 14 C13 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4624 15 O1 1.7002 -1.1719 -1.1401 O.2 1 <0> -0.4679 16 O2 0.2329 -0.1655 -2.4508 O.3 1 <0> -0.3433 17 C14 0.9516 -0.6605 -3.5824 C.3 1 <0> 0.2266 18 H2 1.0427 -1.7443 -3.5095 H 1 <0> 0.0702 19 C15 0.1985 -0.2967 -4.8646 C.3 1 <0> 0.0633 20 H3 0.0713 0.7846 -4.9180 H 1 <0> 0.0861 21 C16 1.0047 -0.7776 -6.0750 C.3 1 <0> 0.1259 22 H4 1.0897 -1.8639 -6.0482 H 1 <0> 0.0707 23 C17 2.4024 -0.1528 -6.0245 C.3 1 <0> 0.1069 24 H5 2.3197 0.9313 -6.1013 H 1 <0> 0.0665 25 C18 3.0704 -0.5222 -4.6975 C.3 1 <0> 0.0017 26 H6 3.1894 -1.6042 -4.6392 H 1 <0> 0.0671 27 O3 2.2542 -0.0738 -3.6135 O.3 1 <0> -0.3473 28 C19 4.4228 0.1373 -4.6149 C.2 1 <0> 0.5101 29 O4 4.6363 0.9862 -3.7661 O.co2 1 <0> -0.6584 30 O5 5.3036 -0.1780 -5.3968 O.co2 1 <0> -0.6793 31 O6 3.1872 -0.6500 -7.1103 O.3 1 <0> -0.5543 32 O7 0.3444 -0.3794 -7.2781 O.3 1 <0> -0.5431 33 O8 -1.0832 -0.9286 -4.8613 O.3 1 <0> -0.5574 34 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0676 35 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0735 36 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0723 37 H10 2.5584 0.4872 0.7235 H 1 <0> 0.1240 38 H11 3.7495 -0.3288 2.7182 H 1 <0> 0.1223 39 H12 0.2403 -2.4088 3.9627 H 1 <0> 0.1195 40 H13 -0.9532 -1.5860 1.9723 H 1 <0> 0.1206 41 H14 2.3937 -2.8882 4.9759 H 1 <0> 0.0704 42 H15 3.8584 -2.0205 4.4563 H 1 <0> 0.0724 43 H16 1.5506 -0.7538 5.9985 H 1 <0> 0.0696 44 H17 4.3116 -1.6579 6.9348 H 1 <0> 0.0549 45 H18 3.1176 -0.7793 7.9201 H 1 <0> 0.0540 46 H19 2.7663 -2.4320 7.3603 H 1 <0> 0.0532 47 H20 4.3539 0.2319 5.3010 H 1 <0> 0.0544 48 H21 2.8388 0.8041 4.5626 H 1 <0> 0.0615 49 H22 3.1600 1.1105 6.2863 H 1 <0> 0.0514 50 H23 4.0864 -0.2956 -7.1403 H 1 <0> 0.3983 51 H24 -0.5499 -0.7351 -7.3721 H 1 <0> 0.3786 52 H25 -1.6461 -0.6726 -4.1179 H 1 <0> 0.3880 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 37 1 12 6 7 ar 13 6 38 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 39 1 18 9 40 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 13 1 24 11 43 1 25 12 44 1 26 12 45 1 27 12 46 1 28 13 47 1 29 13 48 1 30 13 49 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 27 1 36 17 19 1 37 19 20 1 38 19 21 1 39 19 33 1 40 21 22 1 41 21 23 1 42 21 32 1 43 23 24 1 44 23 25 1 45 23 31 1 46 25 26 1 47 25 27 1 48 25 28 1 49 28 29 2 50 28 30 1 51 31 50 1 52 32 51 1 53 33 52 1 @MOLECULE ZINC40165237 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1400 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0384 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1165 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.0815 5 C4 2.0258 -0.1416 -1.4645 C.ar 1 <0> -0.0820 6 C5 2.6729 -0.5874 -2.6018 C.ar 1 <0> -0.1168 7 C6 2.0017 -1.3820 -3.5123 C.ar 1 <0> -0.0757 8 C7 0.6836 -1.7312 -3.2852 C.ar 1 <0> -0.1200 9 C8 0.0378 -1.2890 -2.1457 C.ar 1 <0> -0.1009 10 C9 2.7067 -1.8672 -4.7526 C.3 1 <0> -0.0749 11 C10 3.3802 -3.2104 -4.4641 C.3 1 <0> -0.0926 12 C11 3.9897 -3.7629 -5.7541 C.3 1 <0> -0.1464 13 C12 4.4832 -3.0144 -3.4220 C.3 1 <0> -0.1526 14 C13 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4632 15 O1 1.7215 -1.1839 1.0989 O.2 1 <0> -0.4673 16 O2 0.2797 -0.1918 2.4481 O.3 1 <0> -0.3434 17 C14 1.0198 -0.6989 3.5604 C.3 1 <0> 0.2267 18 H2 2.0626 -0.3941 3.4724 H 1 <0> 0.0702 19 C15 0.4331 -0.1425 4.8603 C.3 1 <0> 0.0631 20 H3 -0.6207 -0.4125 4.9293 H 1 <0> 0.0861 21 C16 1.1929 -0.7373 6.0500 C.3 1 <0> 0.1261 22 H4 2.2368 -0.4264 6.0082 H 1 <0> 0.0708 23 C17 1.1102 -2.2653 5.9821 C.3 1 <0> 0.1066 24 H5 0.0701 -2.5782 6.0738 H 1 <0> 0.0665 25 C18 1.6707 -2.7398 4.6388 C.3 1 <0> 0.0018 26 H6 2.7221 -2.4618 4.5651 H 1 <0> 0.0671 27 O3 0.9399 -2.1256 3.5754 O.3 1 <0> -0.3474 28 C19 1.5387 -4.2377 4.5401 C.2 1 <0> 0.5099 29 O4 0.8077 -4.7311 3.6982 O.co2 1 <0> -0.6581 30 O5 2.1629 -4.9562 5.3020 O.co2 1 <0> -0.6794 31 O6 1.8752 -2.8328 7.0474 O.3 1 <0> -0.5543 32 O7 0.6060 -0.2788 7.2696 O.3 1 <0> -0.5430 33 O8 0.5632 1.2805 4.8723 O.3 1 <0> -0.5571 34 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0623 35 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0735 36 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0729 37 H10 2.5502 0.4792 -0.7532 H 1 <0> 0.1172 38 H11 3.7027 -0.3146 -2.7792 H 1 <0> 0.1203 39 H12 0.1591 -2.3518 -3.9967 H 1 <0> 0.1212 40 H13 -0.9908 -1.5649 -1.9665 H 1 <0> 0.1232 41 H14 1.9824 -1.9896 -5.5580 H 1 <0> 0.0703 42 H15 3.4612 -1.1389 -5.0501 H 1 <0> 0.0702 43 H16 2.6400 -3.9133 -4.0818 H 1 <0> 0.0721 44 H17 4.7299 -3.0599 -6.1363 H 1 <0> 0.0532 45 H18 4.4695 -4.7197 -5.5485 H 1 <0> 0.0552 46 H19 3.2040 -3.9025 -6.4965 H 1 <0> 0.0529 47 H20 5.2234 -2.3114 -3.8042 H 1 <0> 0.0514 48 H21 4.0490 -2.6207 -2.5030 H 1 <0> 0.0631 49 H22 4.9630 -3.9712 -3.2164 H 1 <0> 0.0536 50 H23 1.8674 -3.7996 7.0655 H 1 <0> 0.3983 51 H24 0.6190 0.6823 7.3753 H 1 <0> 0.3786 52 H25 0.1090 1.7232 4.1424 H 1 <0> 0.3877 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 37 1 12 6 7 ar 13 6 38 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 39 1 18 9 40 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 13 1 24 11 43 1 25 12 44 1 26 12 45 1 27 12 46 1 28 13 47 1 29 13 48 1 30 13 49 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 27 1 36 17 19 1 37 19 20 1 38 19 21 1 39 19 33 1 40 21 22 1 41 21 23 1 42 21 32 1 43 23 24 1 44 23 25 1 45 23 31 1 46 25 26 1 47 25 27 1 48 25 28 1 49 28 29 2 50 28 30 1 51 31 50 1 52 32 51 1 53 33 52 1 @MOLECULE ZINC03875251 32 33 0 0 0 SMALL USER_CHARGES [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -1.2104 5.3494 1.4067 C.2 1 <0> -0.3242 2 C2 0.0210 5.2211 0.8679 C.2 1 <0> 0.2187 3 N1 1.1218 5.2436 1.6804 N.am 1 <0> -0.5115 4 C3 0.9892 5.4031 3.0097 C.2 1 <0> 0.7076 5 O1 1.9811 5.4249 3.7126 O.2 1 <0> -0.5408 6 N2 -0.2259 5.5394 3.5724 N.am 1 <0> -0.6611 7 H1 -0.3060 5.6577 4.5621 H 1 <0> 0.4305 8 C4 -1.3356 5.5170 2.8068 C.2 1 <0> 0.5626 9 O2 -2.4355 5.6395 3.3152 O.2 1 <0> -0.5426 10 C5 2.4576 5.0987 1.0966 C.3 1 <0> 0.2748 11 H2 3.2017 4.9558 1.8802 H 1 <0> 0.1632 12 C6 2.4859 3.9140 0.1056 C.3 1 <0> 0.1354 13 H3 3.4597 3.4245 0.1200 H 1 <0> 0.1003 14 C7 2.2294 4.5690 -1.2700 C.3 1 <0> 0.0591 15 H4 1.3150 4.1769 -1.7152 H 1 <0> 0.0932 16 C8 2.0765 6.0720 -0.9475 C.3 1 <0> 0.0240 17 H5 1.0241 6.3295 -0.8286 H 1 <0> 0.0873 18 O3 2.7853 6.2562 0.2973 O.3 1 <0> -0.3436 19 C9 2.7099 6.9208 -2.0517 C.3 1 <0> 0.0835 20 O4 2.4567 8.3034 -1.7942 O.3 1 <0> -0.5654 21 O5 3.3411 4.3545 -2.1418 O.3 1 <0> -0.5356 22 O6 1.4516 2.9777 0.4150 O.3 1 <0> -0.7301 23 P1 1.7372 1.4203 0.7065 P.3 1 <0> 2.1121 24 O7 2.4838 0.8346 -0.4293 O.2 1 <0> -1.1519 25 H6 -2.0879 5.3289 0.7773 H 1 <0> 0.1668 26 H7 0.1363 5.0967 -0.1987 H 1 <0> 0.1707 27 H8 3.7857 6.7461 -2.0723 H 1 <0> 0.0689 28 H9 2.2787 6.6455 -3.0141 H 1 <0> 0.0606 29 H10 2.8303 8.9016 -2.4558 H 1 <0> 0.3755 30 H11 3.2334 4.7449 -3.0199 H 1 <0> 0.3661 31 O8 0.3389 0.6430 0.8875 O.3 1 <0> -1.1670 32 O9 2.6089 1.2772 2.0526 O.3 1 <0> -1.1870 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 30 1 30 22 23 1 31 23 24 2 32 23 31 1 33 23 32 1 @MOLECULE ZINC13434876 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3461 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5995 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5036 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1006 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2961 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5517 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4625 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2916 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4738 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2981 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1119 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1884 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0784 14 H2 0.2092 -5.5955 2.1186 H 1 <0> 0.0918 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0868 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1005 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3426 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1374 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7590 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2798 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1143 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1281 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0898 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.2106 25 O6 6.0743 -9.1163 -2.4035 O.2 1 <0> -1.1917 26 O7 4.4219 -10.7796 -3.4271 O.3 1 <0> -1.2036 27 O8 5.0612 -8.6592 -4.7078 O.3 1 <0> -1.2032 28 O9 -1.5871 -5.1600 1.1692 O.3 1 <0> -0.5515 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8225 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1992 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2346 32 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0943 33 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0950 34 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0589 35 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0672 36 H10 -2.0743 -4.8478 1.9440 H 1 <0> 0.3764 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4049 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4194 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 28 36 1 39 29 37 1 40 29 38 1 @MOLECULE ZINC04096931 31 32 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-3-carboxylic acid @ATOM 1 C1 -0.0130 3.8060 0.0222 C.ar 1 <0> -0.1335 2 C2 -1.2324 3.1518 0.0303 C.ar 1 <0> 0.0367 3 C3 -1.2343 1.7514 0.0174 C.ar 1 <0> -0.1055 4 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.1567 5 N1 1.1218 1.7440 0.0007 N.ar 1 <0> -0.3396 6 C5 1.1537 3.0632 0.0071 C.ar 1 <0> 0.1093 7 C6 2.3847 1.0018 -0.0153 C.3 1 <0> 0.2531 8 H1 2.2419 -0.0049 0.3775 H 1 <0> 0.1544 9 C7 2.9693 0.9501 -1.4499 C.3 1 <0> 0.0769 10 H2 2.7941 1.8889 -1.9753 H 1 <0> 0.1007 11 C8 4.4791 0.7427 -1.1777 C.3 1 <0> 0.0485 12 H3 5.0765 1.3419 -1.8647 H 1 <0> 0.0976 13 C9 4.6714 1.2272 0.2725 C.3 1 <0> 0.0500 14 H4 5.0070 0.4002 0.8982 H 1 <0> 0.1085 15 O1 3.3974 1.7052 0.7359 O.3 1 <0> -0.3428 16 C10 5.7004 2.3590 0.3106 C.3 1 <0> 0.0761 17 O2 5.9584 2.7225 1.6683 O.3 1 <0> -0.5632 18 O3 4.8228 -0.6396 -1.2929 O.3 1 <0> -0.5343 19 O4 2.4271 -0.1508 -2.1821 O.3 1 <0> -0.5274 20 C11 -2.5072 1.0019 0.0199 C.2 1 <0> 0.4896 21 O5 -2.4968 -0.2128 0.0136 O.co2 1 <0> -0.5958 22 H5 0.0272 4.8852 0.0279 H 1 <0> 0.1819 23 H6 -2.1588 3.7069 0.0421 H 1 <0> 0.1830 24 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.2112 25 H8 2.1067 3.5714 0.0007 H 1 <0> 0.1973 26 H9 6.6258 2.0245 -0.1582 H 1 <0> 0.0724 27 H10 5.3111 3.2223 -0.2290 H 1 <0> 0.0598 28 H11 6.6032 3.4362 1.7686 H 1 <0> 0.3904 29 H12 5.7577 -0.8271 -1.1321 H 1 <0> 0.3930 30 H13 2.7626 -0.2254 -3.0860 H 1 <0> 0.4025 31 O6 -3.6795 1.6653 0.0290 O.co2 1 <0> -0.7074 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 19 1 19 11 12 1 20 11 13 1 21 11 18 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 26 1 27 16 27 1 28 17 28 1 29 18 29 1 30 19 30 1 31 20 21 2 32 20 31 1 @MOLECULE ZINC00895928 19 19 0 0 0 SMALL USER_CHARGES 1-methyl-6-oxo-pyridine-3-carboxamide @ATOM 1 C1 -4.9161 1.1184 0.0302 C.3 1 <0> 0.0442 2 N1 -3.6670 1.8839 0.0293 N.am 1 <0> -0.4913 3 C2 -2.4901 1.2309 0.0148 C.2 1 <0> 0.2170 4 C3 -1.3013 1.9317 0.0187 C.2 1 <0> -0.2628 5 C4 -1.3269 3.3474 0.0265 C.2 1 <0> 0.0002 6 C5 -2.5277 3.9853 0.0357 C.2 1 <0> -0.2388 7 C6 -3.7145 3.2284 0.0373 C.2 1 <0> 0.5131 8 O1 -4.7941 3.7958 0.0456 O.2 1 <0> -0.5356 9 C7 -0.0144 1.2119 0.0087 C.2 1 <0> 0.5832 10 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5485 11 N2 1.1435 1.9016 0.0014 N.am 1 <0> -0.8498 12 H1 -5.7629 1.8047 0.0377 H 1 <0> 0.1087 13 H2 -4.9612 0.4956 -0.8632 H 1 <0> 0.0870 14 H3 -4.9537 0.4853 0.9167 H 1 <0> 0.0871 15 H4 -2.4760 0.1511 0.0044 H 1 <0> 0.1809 16 H5 -0.4063 3.9122 0.0256 H 1 <0> 0.1392 17 H6 -2.5705 5.0644 0.0415 H 1 <0> 0.1568 18 H7 1.9900 1.4280 -0.0093 H 1 <0> 0.4084 19 H8 1.1303 2.8715 0.0067 H 1 <0> 0.4010 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 am 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 4 9 1 11 5 6 2 12 5 16 1 13 6 7 1 14 6 17 1 15 7 8 2 16 9 10 2 17 9 11 am 18 11 18 1 19 11 19 1 @MOLECULE ZINC00895930 19 19 0 0 0 SMALL USER_CHARGES 1-methyl-4-oxo-pyridine-3-carboxamide @ATOM 1 C1 2.4506 3.8187 -0.0008 C.3 1 <0> 0.0523 2 N1 1.1585 3.1283 0.0078 N.pl3 1 <0> -0.4752 3 C2 1.1421 1.7726 0.0007 C.2 1 <0> 0.1232 4 C3 -0.0126 1.0758 0.0080 C.2 1 <0> -0.2596 5 C4 -1.2449 1.7745 0.0176 C.2 1 <0> 0.4038 6 O1 -2.3088 1.1756 0.0189 O.2 1 <0> -0.4752 7 C5 -1.2015 3.2449 0.0310 C.2 1 <0> -0.3067 8 C6 0.0328 3.8616 0.0230 C.2 1 <0> 0.1776 9 C7 -2.4427 4.0377 0.0477 C.2 1 <0> 0.5750 10 O2 -3.5221 3.4775 0.0546 O.2 1 <0> -0.5117 11 N2 -2.3822 5.3841 0.0553 N.am 1 <0> -0.8616 12 H1 2.7612 3.9955 -1.0305 H 1 <0> 0.0836 13 H2 2.3566 4.7721 0.5191 H 1 <0> 0.0924 14 H3 3.1953 3.2022 0.5026 H 1 <0> 0.0948 15 H4 2.0793 1.2361 -0.0116 H 1 <0> 0.1671 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1562 17 H6 0.0944 4.9398 0.0286 H 1 <0> 0.1658 18 H7 -1.5213 5.8310 0.0498 H 1 <0> 0.3921 19 H8 -3.1996 5.9063 0.0662 H 1 <0> 0.4060 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 4 16 1 11 5 6 2 12 5 7 1 13 7 8 2 14 7 9 1 15 8 17 1 16 9 10 2 17 9 11 am 18 11 18 1 19 11 19 1 @MOLECULE ZINC03860713 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0795 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0902 3 H1 0.5973 -0.3619 -0.8381 H 1 <0> 0.0976 4 C3 -1.4361 -0.5470 -0.1058 C.3 1 <0> 0.0879 5 H2 -2.1545 0.2727 -0.1029 H 1 <0> 0.0882 6 C4 -1.6072 -1.4219 1.1599 C.3 1 <0> 0.0527 7 H3 -2.1127 -0.8675 1.9506 H 1 <0> 0.0907 8 C5 -0.1370 -1.7226 1.5480 C.3 1 <0> 0.2201 9 H4 0.2573 -2.5446 0.9506 H 1 <0> 0.0833 10 O1 0.5550 -0.4922 1.2358 O.3 1 <0> -0.3777 11 O2 -0.0356 -2.0216 2.9417 O.3 1 <0> -0.5462 12 O3 -2.3116 -2.6273 0.8551 O.3 1 <0> -0.5475 13 O4 -1.5852 -1.3371 -1.2871 O.3 1 <0> -0.5440 14 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5636 15 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0668 16 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 17 H7 0.8640 -2.2174 3.2375 H 1 <0> 0.3936 18 H8 -2.4436 -3.2089 1.6164 H 1 <0> 0.3929 19 H9 -2.4719 -1.7044 -1.4053 H 1 <0> 0.3933 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC05426132 19 20 0 0 0 SMALL USER_CHARGES 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 -0.3005 4.2166 -1.1011 C.3 1 <0> -0.1306 2 C2 -1.7438 3.8483 -1.5375 C.3 1 <0> -0.0998 3 C3 -1.7866 2.3333 -1.2239 C.3 1 <0> 0.0456 4 H1 -1.3516 1.7650 -2.0460 H 1 <0> 0.0710 5 N1 -0.9781 2.1625 0.0169 N.am 1 <0> -0.5155 6 C4 -0.0898 3.3311 0.1417 C.3 1 <0> 0.0606 7 H2 -0.1246 3.8651 1.0913 H 1 <0> 0.1207 8 C5 1.0289 2.2989 0.0046 C.3 1 <0> -0.2049 9 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5052 10 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4656 11 C7 -3.2060 1.8908 -0.9778 C.2 1 <0> 0.4692 12 O2 -3.5174 1.4284 0.0942 O.co2 1 <0> -0.6122 13 H3 -0.2329 5.2726 -0.8397 H 1 <0> 0.0807 14 H4 0.4185 3.9660 -1.8811 H 1 <0> 0.0740 15 H5 -2.4812 4.3907 -0.9457 H 1 <0> 0.0787 16 H6 -1.8889 4.0317 -2.6021 H 1 <0> 0.0856 17 H7 1.6915 2.2644 0.8693 H 1 <0> 0.0952 18 H8 1.5705 2.3733 -0.9384 H 1 <0> 0.1107 19 O3 -4.1243 2.0104 -1.9495 O.co2 1 <0> -0.7685 @BOND 1 1 6 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 11 1 11 5 9 am 12 5 6 1 13 6 7 1 14 6 8 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 10 2 19 11 12 2 20 11 19 1 @MOLECULE ZINC03860714 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0684 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0970 3 H1 0.5974 -0.3611 -0.8383 H 1 <0> 0.1047 4 C3 -1.4389 -0.5468 -0.1090 C.3 1 <0> 0.0864 5 H2 -2.1602 0.1942 0.2358 H 1 <0> 0.0925 6 C4 -1.4046 -1.7710 0.8460 C.3 1 <0> 0.0503 7 H3 -2.3912 -1.9709 1.2641 H 1 <0> 0.0876 8 C5 -0.4276 -1.2654 1.9372 C.3 1 <0> 0.2189 9 H4 -0.9559 -0.6418 2.6585 H 1 <0> 0.0799 10 O1 0.5558 -0.4893 1.2307 O.3 1 <0> -0.3769 11 O2 0.1925 -2.3702 2.5983 O.3 1 <0> -0.5481 12 O3 -0.8856 -2.9262 0.1841 O.3 1 <0> -0.5305 13 O4 -1.7287 -0.9499 -1.4490 O.3 1 <0> -0.5354 14 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5625 15 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0641 16 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0509 17 H7 0.8152 -2.1141 3.2923 H 1 <0> 0.3938 18 H8 -0.8457 -3.7147 0.7424 H 1 <0> 0.3887 19 H9 -2.6226 -1.2983 -1.5704 H 1 <0> 0.3878 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC00388462 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1470 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1214 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1185 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0199 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1184 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1215 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.1602 8 C8 4.1644 -0.9594 1.3773 C.2 1 <0> 0.4963 9 O1 3.4827 -0.5773 2.3131 O.co2 1 <0> -0.6870 10 O2 5.2129 -1.5457 1.5862 O.co2 1 <0> -0.7032 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1112 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1126 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1133 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1133 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1126 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0689 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0689 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC13434878 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3497 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5984 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5032 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1026 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3002 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5497 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4622 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2853 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4763 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2973 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1186 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1906 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0811 14 H2 -1.2187 -5.1017 -0.9498 H 1 <0> 0.0912 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0873 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1096 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3426 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1271 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7587 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2801 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1159 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1282 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0899 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.2107 25 O6 1.1061 -8.5304 6.1191 O.2 1 <0> -1.1921 26 O7 2.2647 -10.5203 5.0041 O.3 1 <0> -1.2034 27 O8 3.6351 -8.4874 5.7351 O.3 1 <0> -1.2032 28 O9 -0.0085 -5.6939 -2.5369 O.3 1 <0> -0.5435 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8235 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2009 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2280 32 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0965 33 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0932 34 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0550 35 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0654 36 H10 -0.5612 -5.3719 -3.2621 H 1 <0> 0.3774 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4051 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4178 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 28 36 1 39 29 37 1 40 29 38 1 @MOLECULE ZINC12371979 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.3042 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> 0.3013 3 C2 0.8794 -0.6050 1.4716 C.3 1 <0> -0.3016 4 C3 2.3148 -0.0754 1.4608 C.3 1 <0> -0.1072 5 C4 3.0548 -0.5822 2.7003 C.3 1 <0> -0.0495 6 H1 2.4965 -0.3063 3.5949 H 1 <0> 0.1310 7 C5 4.4276 0.0370 2.7540 C.2 1 <0> 0.4889 8 O1 4.5512 1.2255 2.9967 O.co2 1 <0> -0.6369 9 O2 5.4147 -0.6503 2.5547 O.co2 1 <0> -0.6734 10 N1 3.1795 -2.0444 2.6324 N.4 1 <0> -0.6125 11 C6 -1.6997 -0.6320 0.0149 C.3 1 <0> -0.2587 12 C7 -2.4397 -0.1251 -1.2246 C.3 1 <0> 0.1066 13 H2 -2.3762 0.9613 -1.2858 H 1 <0> 0.0910 14 C8 -3.9168 -0.5764 -1.1912 C.3 1 <0> 0.0439 15 H3 -4.5535 0.2276 -0.8220 H 1 <0> 0.0851 16 C9 -4.2460 -0.8933 -2.6671 C.3 1 <0> 0.0320 17 H4 -5.0455 -0.2461 -3.0276 H 1 <0> 0.0894 18 C10 -2.9290 -0.5961 -3.4177 C.3 1 <0> 0.3178 19 H5 -2.9405 0.4180 -3.8172 H 1 <0> 0.1204 20 O3 -1.8940 -0.7286 -2.4178 O.3 1 <0> -0.3522 21 N2 -2.7269 -1.5660 -4.4969 N.pl3 1 <0> -0.4552 22 C11 -1.9970 -2.7150 -4.4225 C.2 1 <0> 0.2866 23 N3 -2.0307 -3.3378 -5.5646 N.2 1 <0> -0.4689 24 C12 -2.7821 -2.6303 -6.4421 C.ar 1 <0> -0.1040 25 C13 -3.2423 -1.4876 -5.7659 C.ar 1 <0> 0.3092 26 N4 -4.0151 -0.6216 -6.4131 N.ar 1 <0> -0.5636 27 C14 -4.3493 -0.8291 -7.6694 C.ar 1 <0> 0.3633 28 N5 -3.9443 -1.8889 -8.3448 N.ar 1 <0> -0.5924 29 C15 -3.1615 -2.8049 -7.7837 C.ar 1 <0> 0.5080 30 N6 -2.7429 -3.9130 -8.4994 N.pl3 1 <0> -0.8176 31 O4 -4.6107 -2.2671 -2.8149 O.3 1 <0> -0.5304 32 O5 -4.0655 -1.7436 -0.3803 O.3 1 <0> -0.5334 33 H6 1.0001 2.1870 0.0043 H 1 <0> 0.0907 34 H7 -0.5497 2.1708 -0.8711 H 1 <0> 0.0840 35 H8 -0.5327 2.1613 0.9088 H 1 <0> 0.0745 36 H9 0.3692 -0.2535 2.3684 H 1 <0> 0.0836 37 H10 0.8942 -1.6949 1.4656 H 1 <0> 0.0773 38 H11 2.8250 -0.4269 0.5640 H 1 <0> 0.0844 39 H12 2.3000 1.0145 1.4668 H 1 <0> 0.1064 40 H13 3.6963 -2.2998 1.8043 H 1 <0> 0.4313 41 H14 3.6675 -2.3786 3.4499 H 1 <0> 0.4311 42 H15 -1.6850 -1.7218 0.0089 H 1 <0> 0.1067 43 H16 -2.2099 -0.2804 0.9117 H 1 <0> 0.0939 44 H17 -1.4685 -3.0576 -3.5452 H 1 <0> 0.2188 45 H18 -4.9787 -0.1055 -8.1661 H 1 <0> 0.2045 46 H19 -2.1809 -4.5803 -8.0754 H 1 <0> 0.4191 47 H20 -3.0115 -4.0223 -9.4250 H 1 <0> 0.4107 48 H21 -5.3986 -2.5209 -2.3150 H 1 <0> 0.3804 49 H22 -4.9738 -2.0705 -0.3242 H 1 <0> 0.3783 50 H23 2.2603 -2.4590 2.5965 H 1 <0> 0.4117 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 11 1 7 3 4 1 8 3 36 1 9 3 37 1 10 4 5 1 11 4 38 1 12 4 39 1 13 5 6 1 14 5 7 1 15 5 10 1 16 7 8 2 17 7 9 1 18 10 40 1 19 10 41 1 20 10 50 1 21 11 12 1 22 11 42 1 23 11 43 1 24 12 13 1 25 12 20 1 26 12 14 1 27 14 15 1 28 14 16 1 29 14 32 1 30 16 17 1 31 16 18 1 32 16 31 1 33 18 19 1 34 18 20 1 35 18 21 1 36 21 25 1 37 21 22 1 38 22 23 2 39 22 44 1 40 23 24 1 41 24 29 ar 42 24 25 ar 43 25 26 ar 44 26 27 ar 45 27 28 ar 46 27 45 1 47 28 29 ar 48 29 30 1 49 30 46 1 50 30 47 1 51 31 48 1 52 32 49 1 @MOLECULE ZINC00388593 21 22 0 0 0 SMALL USER_CHARGES 5,6-dimethyl-1H-benzoimidazole @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1150 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0650 3 C3 -0.0058 -0.6824 -1.1985 C.ar 1 <0> -0.1129 4 C4 0.0179 -2.0701 -1.2042 C.ar 1 <0> 0.0451 5 C5 0.0385 -2.7740 0.0121 C.ar 1 <0> 0.0421 6 C6 0.0407 -2.0656 1.2162 C.ar 1 <0> -0.0624 7 C7 0.0229 -0.6994 1.2023 C.ar 1 <0> -0.0933 8 C8 0.0254 0.0598 2.5041 C.3 1 <0> -0.1135 9 N1 0.0527 -4.0962 -0.2965 N.2 1 <0> -0.4977 10 C9 0.0424 -4.2439 -1.5892 C.2 1 <0> 0.2607 11 N2 0.0208 -3.0278 -2.1986 N.pl3 1 <0> -0.6068 12 H1 0.0092 -2.8589 -3.1842 H 1 <0> 0.4297 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0727 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0663 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0726 16 H5 -0.0262 -0.1363 -2.1301 H 1 <0> 0.1231 17 H6 0.0562 -2.5969 2.1563 H 1 <0> 0.1295 18 H7 -1.0015 0.2292 2.8279 H 1 <0> 0.0709 19 H8 0.5543 -0.5190 3.2613 H 1 <0> 0.0673 20 H9 0.5252 1.0184 2.3648 H 1 <0> 0.0699 21 H10 0.0495 -5.1935 -2.1034 H 1 <0> 0.2166 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 11 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 17 1 15 7 8 1 16 8 18 1 17 8 19 1 18 8 20 1 19 9 10 2 20 10 11 1 21 10 21 1 22 11 12 1 @MOLECULE ZINC62592054 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2365 2 C2 -0.7472 2.0020 -1.2106 C.2 1 <0> 0.3922 3 N1 -1.7387 2.8003 -1.0819 N.pl3 1 <0> -0.6647 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5065 5 O1 -0.5263 -0.6159 -0.9107 O.co2 1 <0> -0.6784 6 O2 0.5469 -0.6113 0.9080 O.co2 1 <0> -0.6433 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1459 8 H2 -0.4327 1.6858 -2.1942 H 1 <0> 0.2066 9 H3 -2.0212 3.0843 -0.1984 H 1 <0> 0.4312 10 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1054 11 H5 -2.2078 3.1217 -1.8677 H 1 <0> 0.4351 @BOND 1 1 4 1 2 1 7 1 3 1 10 1 4 1 2 1 5 2 8 1 6 2 3 2 7 3 9 1 8 3 11 1 9 4 5 2 10 4 6 1 @MOLECULE ZINC13536861 40 42 0 0 0 SMALL USER_CHARGES (2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one @ATOM 1 C1 -0.0884 5.3427 -0.0900 C.ar 1 <0> -0.0880 2 C2 1.0550 6.0848 0.1089 C.ar 1 <0> -0.1024 3 C3 2.1707 5.5063 0.6993 C.ar 1 <0> 0.0409 4 C4 2.1389 4.1675 1.0949 C.ar 1 <0> 0.0351 5 C5 0.9954 3.4182 0.9041 C.ar 1 <0> -0.0890 6 C6 -0.1280 4.0001 0.3038 C.ar 1 <0> -0.0687 7 C7 -1.3457 3.2060 0.0937 C.2 1 <0> -0.0620 8 C8 -1.2528 1.8817 -0.1721 C.2 1 <0> -0.1420 9 C9 0.0090 1.2959 -0.4050 C.2 1 <0> -0.0356 10 C10 0.1143 -0.0484 -0.5651 C.2 1 <0> -0.2279 11 C11 1.3798 -0.6357 -0.8046 C.2 1 <0> 0.5485 12 O1 2.3861 0.0490 -0.7648 O.2 1 <0> -0.5464 13 N1 1.4710 -1.9525 -1.0767 N.am 1 <0> -0.6122 14 C12 0.2603 -2.7695 -1.2367 C.3 1 <0> 0.1045 15 C13 0.3391 -3.5007 -2.5855 C.3 1 <0> -0.1362 16 C14 1.6459 -4.2942 -2.6534 C.3 1 <0> -0.1213 17 C15 2.8335 -3.3339 -2.5565 C.3 1 <0> -0.1353 18 C16 2.7830 -2.5996 -1.2130 C.3 1 <0> 0.1099 19 O2 3.3482 3.8465 1.6415 O.3 1 <0> -0.3035 20 C17 3.9761 5.1048 1.9501 C.3 1 <0> 0.2119 21 O3 3.3989 6.0186 0.9991 O.3 1 <0> -0.3066 22 H1 -0.9538 5.7966 -0.5500 H 1 <0> 0.1440 23 H2 1.0836 7.1207 -0.1953 H 1 <0> 0.1399 24 H3 0.9687 2.3838 1.2135 H 1 <0> 0.1439 25 H4 -2.3152 3.6785 0.1513 H 1 <0> 0.1386 26 H5 -2.1449 1.2738 -0.2058 H 1 <0> 0.1316 27 H6 0.8907 1.9170 -0.4603 H 1 <0> 0.1416 28 H7 -0.7675 -0.6695 -0.5098 H 1 <0> 0.1305 29 H8 0.2004 -3.4964 -0.4268 H 1 <0> 0.0701 30 H9 -0.6195 -2.1263 -1.2190 H 1 <0> 0.0884 31 H10 0.3118 -2.7745 -3.3979 H 1 <0> 0.0678 32 H11 -0.5060 -4.1828 -2.6780 H 1 <0> 0.0764 33 H12 1.6931 -4.8360 -3.5981 H 1 <0> 0.0665 34 H13 1.6835 -5.0030 -1.8262 H 1 <0> 0.0649 35 H14 2.7827 -2.6093 -3.3692 H 1 <0> 0.0664 36 H15 3.7638 -3.8973 -2.6285 H 1 <0> 0.0755 37 H16 3.5682 -1.8444 -1.1796 H 1 <0> 0.0931 38 H17 2.9246 -3.3131 -0.4012 H 1 <0> 0.0666 39 H18 3.7385 5.4117 2.9686 H 1 <0> 0.0866 40 H19 5.0551 5.0385 1.8110 H 1 <0> 0.1342 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 21 1 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 2 22 11 13 am 23 13 18 1 24 13 14 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 31 1 30 15 32 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 20 1 40 20 21 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC04096940 36 38 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 3.9857 4.1810 4.3418 C.ar 1 <0> -0.0619 2 C2 4.1323 4.7149 5.6089 C.ar 1 <0> -0.1337 3 C3 5.3241 4.5516 6.2958 C.ar 1 <0> 0.0909 4 C4 6.3722 3.8493 5.7076 C.ar 1 <0> 0.0781 5 C5 6.2166 3.3117 4.4404 C.ar 1 <0> -0.1180 6 C6 5.0262 3.4833 3.7579 C.ar 1 <0> -0.0818 7 C7 4.8609 2.9031 2.3770 C.3 1 <0> 0.1486 8 H1 5.5301 2.0516 2.2534 H 1 <0> 0.0986 9 C8 5.1848 3.9718 1.3252 C.3 1 <0> 0.0466 10 H2 6.1871 4.3643 1.4968 H 1 <0> 0.0799 11 C9 5.1155 3.3207 -0.0583 C.3 1 <0> 0.1338 12 H3 5.9711 2.6584 -0.1900 H 1 <0> 0.0773 13 C10 3.8410 2.5245 -0.1819 C.ar 1 <0> -0.2014 14 C11 3.3983 2.1650 -1.4500 C.ar 1 <0> 0.1872 15 C12 2.2345 1.4295 -1.6009 C.ar 1 <0> -0.2129 16 C13 1.5079 1.0491 -0.4824 C.ar 1 <0> 0.1677 17 C14 1.9448 1.4118 0.7808 C.ar 1 <0> -0.1905 18 C15 3.1154 2.1477 0.9339 C.ar 1 <0> 0.1860 19 O1 3.5086 2.4832 2.1903 O.3 1 <0> -0.2916 20 O2 0.3660 0.3264 -0.6260 O.3 1 <0> -0.4926 21 O3 4.1108 2.5366 -2.5459 O.3 1 <0> -0.4872 22 O4 5.1410 4.3361 -1.0635 O.3 1 <0> -0.5492 23 O5 4.2314 5.0332 1.4064 O.3 1 <0> -0.5371 24 O6 7.5442 3.6863 6.3778 O.3 1 <0> -0.4861 25 O7 5.4701 5.0764 7.5418 O.3 1 <0> -0.4878 26 H4 3.0560 4.3091 3.8074 H 1 <0> 0.1391 27 H5 3.3175 5.2591 6.0632 H 1 <0> 0.1371 28 H6 7.0264 2.7621 3.9838 H 1 <0> 0.1351 29 H7 1.8936 1.1523 -2.5875 H 1 <0> 0.1390 30 H8 1.3764 1.1186 1.6510 H 1 <0> 0.1426 31 H9 0.5028 -0.6308 -0.6184 H 1 <0> 0.3980 32 H10 3.8504 3.3926 -2.9127 H 1 <0> 0.3997 33 H11 5.9690 4.8345 -1.0982 H 1 <0> 0.3840 34 H12 4.3682 5.7354 0.7557 H 1 <0> 0.3843 35 H13 7.5776 2.8885 6.9233 H 1 <0> 0.3885 36 H14 5.2066 4.4778 8.2541 H 1 <0> 0.3899 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC00000419 36 38 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 -3.1769 -2.3151 -1.1115 C.ar 1 <0> -0.0883 2 C2 -4.4032 -2.8810 -1.4087 C.ar 1 <0> -0.1321 3 C3 -4.9759 -3.7909 -0.5352 C.ar 1 <0> 0.0886 4 C4 -4.3118 -4.1376 0.6380 C.ar 1 <0> 0.0808 5 C5 -3.0811 -3.5712 0.9269 C.ar 1 <0> -0.0967 6 C6 -2.5149 -2.6636 0.0506 C.ar 1 <0> -0.0714 7 C7 -1.1759 -2.0484 0.3664 C.3 1 <0> 0.1464 8 H1 -0.9684 -2.1478 1.4319 H 1 <0> 0.1007 9 C8 -0.0789 -2.7535 -0.4416 C.3 1 <0> 0.0908 10 H2 -0.2342 -2.5751 -1.5056 H 1 <0> 0.0828 11 C9 1.2750 -2.1813 -0.0146 C.3 1 <0> 0.1286 12 H3 2.0445 -2.5108 -0.7127 H 1 <0> 0.0744 13 C10 1.2118 -0.6748 -0.0120 C.ar 1 <0> -0.2405 14 C11 2.4022 0.0437 -0.0216 C.ar 1 <0> 0.1683 15 C12 2.3820 1.4286 -0.0137 C.ar 1 <0> -0.2037 16 C13 1.1694 2.1016 0.0022 C.ar 1 <0> 0.1689 17 C14 -0.0168 1.3869 0.0097 C.ar 1 <0> -0.1837 18 C15 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1800 19 O1 -1.1839 -0.6668 0.0047 O.3 1 <0> -0.2947 20 O2 1.1452 3.4603 0.0104 O.3 1 <0> -0.4919 21 O3 3.5903 -0.6156 -0.0383 O.3 1 <0> -0.4945 22 O4 1.5944 -2.6452 1.2988 O.3 1 <0> -0.5429 23 O5 -0.1134 -4.1575 -0.1779 O.3 1 <0> -0.5342 24 O6 -4.8699 -5.0306 1.4985 O.3 1 <0> -0.4853 25 O7 -6.1842 -4.3445 -0.8234 O.3 1 <0> -0.4877 26 H4 -2.7334 -1.6025 -1.7913 H 1 <0> 0.1324 27 H5 -4.9163 -2.6104 -2.3196 H 1 <0> 0.1366 28 H6 -2.5640 -3.8382 1.8366 H 1 <0> 0.1370 29 H7 3.3087 1.9833 -0.0207 H 1 <0> 0.1414 30 H8 -0.9607 1.9117 0.0170 H 1 <0> 0.1448 31 H9 1.1469 3.8484 0.8961 H 1 <0> 0.3999 32 H10 3.9243 -0.8018 -0.9265 H 1 <0> 0.3982 33 H11 2.4413 -2.3215 1.6351 H 1 <0> 0.3849 34 H12 0.5558 -4.6644 -0.6579 H 1 <0> 0.3853 35 H13 -5.4351 -4.6277 2.1717 H 1 <0> 0.3881 36 H14 -6.9378 -3.8434 -0.4826 H 1 <0> 0.3891 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC03591028 36 38 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 1.0403 -4.1988 1.2622 C.ar 1 <0> -0.0868 2 C2 0.7327 -5.4792 1.6847 C.ar 1 <0> -0.1323 3 C3 1.2498 -6.5737 1.0112 C.ar 1 <0> 0.0896 4 C4 2.0741 -6.3813 -0.0938 C.ar 1 <0> 0.0808 5 C5 2.3737 -5.0961 -0.5151 C.ar 1 <0> -0.0969 6 C6 1.8542 -4.0079 0.1617 C.ar 1 <0> -0.0733 7 C7 2.1812 -2.6105 -0.2981 C.3 1 <0> 0.1464 8 H1 2.4424 -2.6233 -1.3563 H 1 <0> 0.0949 9 C8 3.3578 -2.0600 0.5179 C.3 1 <0> 0.0540 10 H2 3.0650 -1.9596 1.5631 H 1 <0> 0.0755 11 C9 3.7344 -0.6883 -0.0474 C.3 1 <0> 0.1306 12 H3 4.2179 -0.8156 -1.0160 H 1 <0> 0.1181 13 C10 2.4929 0.1512 -0.2128 C.ar 1 <0> -0.2473 14 C11 2.6310 1.5278 -0.3517 C.ar 1 <0> 0.1846 15 C12 1.5127 2.3294 -0.5105 C.ar 1 <0> -0.2077 16 C13 0.2497 1.7566 -0.5309 C.ar 1 <0> 0.1692 17 C14 0.1110 0.3858 -0.3910 C.ar 1 <0> -0.1872 18 C15 1.2333 -0.4203 -0.2307 C.ar 1 <0> 0.1717 19 O1 1.0529 -1.7596 -0.0914 O.3 1 <0> -0.2942 20 O2 -0.8497 2.5388 -0.6935 O.3 1 <0> -0.4921 21 O3 3.8684 2.0892 -0.3305 O.3 1 <0> -0.4784 22 O4 4.6334 -0.0344 0.8505 O.3 1 <0> -0.5324 23 O5 4.4734 -2.9469 0.4134 O.3 1 <0> -0.5444 24 O6 2.5846 -7.4526 -0.7579 O.3 1 <0> -0.4858 25 O7 0.9524 -7.8334 1.4285 O.3 1 <0> -0.4876 26 H4 0.6403 -3.3463 1.7910 H 1 <0> 0.1332 27 H5 0.0929 -5.6257 2.5423 H 1 <0> 0.1368 28 H6 3.0128 -4.9441 -1.3724 H 1 <0> 0.1365 29 H7 1.6240 3.3982 -0.6185 H 1 <0> 0.1408 30 H8 -0.8729 -0.0593 -0.4060 H 1 <0> 0.1438 31 H9 -1.2294 2.8608 0.1355 H 1 <0> 0.3993 32 H10 4.2843 2.1574 -1.2008 H 1 <0> 0.3948 33 H11 4.2996 0.0422 1.7548 H 1 <0> 0.3767 34 H12 5.2531 -2.6581 0.9069 H 1 <0> 0.3906 35 H13 3.4394 -7.7537 -0.4206 H 1 <0> 0.3889 36 H14 1.5737 -8.1895 2.0783 H 1 <0> 0.3895 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC00388396 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1586 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1048 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1506 4 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1236 5 C5 2.1873 -0.0730 -1.2073 C.3 1 <0> -0.0533 6 H1 2.2492 1.0061 -1.0668 H 1 <0> 0.1344 7 C6 2.8632 -0.4509 -2.5001 C.2 1 <0> 0.4893 8 O1 2.5842 0.1401 -3.5293 O.co2 1 <0> -0.6356 9 O2 3.6891 -1.3477 -2.5168 O.co2 1 <0> -0.6745 10 N1 2.8556 -0.7515 -0.0888 N.4 1 <0> -0.6130 11 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0538 12 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0673 13 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0620 14 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0588 15 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0635 16 H7 -1.4185 -1.6235 0.0069 H 1 <0> 0.0584 17 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.0607 18 H9 0.6556 -1.5845 -1.3079 H 1 <0> 0.0813 19 H10 0.2444 -0.0644 -2.1377 H 1 <0> 0.1102 20 H11 2.4030 -0.4985 0.7768 H 1 <0> 0.4117 21 H12 2.7983 -1.7505 -0.2188 H 1 <0> 0.4311 22 H13 3.8244 -0.4716 -0.0561 H 1 <0> 0.4314 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 2 18 7 9 1 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE ZINC04353761 34 36 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.7476 2.6127 -3.8208 C.2 1 <0> 0.3564 2 N1 1.7327 2.1547 -3.0662 N.2 1 <0> -0.5017 3 H1 3.7307 4.1635 -4.6000 H 1 <0> 0.4272 4 C2 0.8582 3.0213 -2.4704 C.2 1 <0> 0.2642 5 C3 1.0371 4.3891 -2.6587 C.2 1 <0> -0.1102 6 C4 2.1602 4.8246 -3.4912 C.2 1 <0> 0.5723 7 O1 2.3670 6.0107 -3.6930 O.2 1 <0> -0.5150 8 N2 2.9592 3.8829 -4.0290 N.am 1 <0> -0.6215 9 N3 0.0568 5.0227 -1.9755 N.2 1 <0> -0.4331 10 C5 -0.7012 4.1365 -1.3954 C.2 1 <0> 0.2316 11 N4 -0.2354 2.8849 -1.6719 N.pl3 1 <0> -0.4380 12 C6 -0.8112 1.6230 -1.2004 C.3 1 <0> 0.2913 13 H2 -0.8183 0.8850 -2.0025 H 1 <0> 0.1444 14 C7 -0.0180 1.0903 0.0135 C.3 1 <0> 0.0418 15 H3 -0.0011 0.0004 0.0102 H 1 <0> 0.0989 16 C8 -0.8009 1.6159 1.2375 C.3 1 <0> 0.0461 17 H4 -0.1735 2.2744 1.8381 H 1 <0> 0.0865 18 C9 -1.9776 2.4039 0.6204 C.3 1 <0> 0.0645 19 H5 -1.7285 3.4625 0.5473 H 1 <0> 0.0951 20 O2 -2.1516 1.8363 -0.6963 O.3 1 <0> -0.3121 21 C10 -3.2440 2.2122 1.4572 C.3 1 <0> 0.1484 22 O3 -4.2876 3.0389 0.9380 O.3 1 <0> -0.7577 23 P1 -5.7649 3.0906 1.5761 P.3 1 <0> 2.1341 24 O4 -5.6691 3.4199 3.0158 O.2 1 <0> -1.1657 25 O5 -1.2861 0.5277 2.0265 O.3 1 <0> -0.5312 26 O6 1.3129 1.6105 0.0093 O.3 1 <0> -0.5408 27 H6 3.4172 1.8970 -4.2744 H 1 <0> 0.2084 28 H7 -1.5646 4.3589 -0.7860 H 1 <0> 0.2308 29 H8 -3.5529 1.1677 1.4149 H 1 <0> 0.0557 30 H9 -3.0414 2.4896 2.4916 H 1 <0> 0.0562 31 H10 -0.5894 -0.0364 2.3892 H 1 <0> 0.3712 32 H11 1.8467 1.3314 0.7658 H 1 <0> 0.3794 33 O7 -6.6350 4.2176 0.8246 O.3 1 <0> -1.1785 34 O8 -6.4762 1.6571 1.3997 O.3 1 <0> -1.1991 @BOND 1 1 27 1 2 1 2 2 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 9 1 9 5 6 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 11 1 14 10 28 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 26 1 22 16 17 1 23 16 18 1 24 16 25 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 29 1 30 21 30 1 31 22 23 1 32 23 24 2 33 23 33 1 34 23 34 1 35 25 31 1 36 26 32 1 @MOLECULE ZINC00968223 36 38 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 3.1206 2.3973 1.1822 C.ar 1 <0> -0.0624 2 C2 1.8629 1.8225 1.1929 C.ar 1 <0> -0.1364 3 C3 1.2237 1.5328 -0.0014 C.ar 1 <0> 0.0922 4 C4 1.8454 1.8316 -1.2104 C.ar 1 <0> 0.0781 5 C5 3.1032 2.4122 -1.2140 C.ar 1 <0> -0.1147 6 C6 3.7382 2.6935 -0.0182 C.ar 1 <0> -0.0846 7 C7 5.1065 3.3251 -0.0241 C.3 1 <0> 0.1511 8 H1 5.5762 3.1743 -0.9960 H 1 <0> 0.1050 9 C8 4.9835 4.8269 0.2639 C.3 1 <0> 0.0850 10 H2 4.3083 5.2854 -0.4585 H 1 <0> 0.0885 11 C9 6.3743 5.4546 0.1409 C.3 1 <0> 0.1316 12 H3 6.3510 6.4689 0.5393 H 1 <0> 0.0743 13 C10 7.3724 4.6333 0.9173 C.ar 1 <0> -0.2371 14 C11 8.5946 5.2070 1.2499 C.ar 1 <0> 0.1652 15 C12 9.5386 4.4793 1.9555 C.ar 1 <0> -0.2057 16 C13 9.2637 3.1730 2.3318 C.ar 1 <0> 0.1684 17 C14 8.0460 2.6014 2.0025 C.ar 1 <0> -0.1891 18 C15 7.0963 3.3317 1.2955 C.ar 1 <0> 0.1937 19 O1 5.9128 2.7352 0.9965 O.3 1 <0> -0.2919 20 O2 10.1876 2.4552 3.0231 O.3 1 <0> -0.4919 21 O3 8.8641 6.4867 0.8807 O.3 1 <0> -0.4951 22 O4 6.7584 5.4937 -1.2349 O.3 1 <0> -0.5542 23 O5 4.4809 5.0242 1.5869 O.3 1 <0> -0.5384 24 O6 1.2193 1.5547 -2.3854 O.3 1 <0> -0.4905 25 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4931 26 H4 3.6196 2.6192 2.1140 H 1 <0> 0.1388 27 H5 1.3808 1.5957 2.1323 H 1 <0> 0.1365 28 H6 3.5879 2.6447 -2.1507 H 1 <0> 0.1366 29 H7 10.4866 4.9284 2.2124 H 1 <0> 0.1399 30 H8 7.8327 1.5842 2.2961 H 1 <0> 0.1429 31 H9 10.1124 2.5386 3.9835 H 1 <0> 0.3984 32 H10 8.5986 7.1487 1.5337 H 1 <0> 0.3963 33 H11 7.6301 5.8830 -1.3890 H 1 <0> 0.3913 34 H12 4.3786 5.9534 1.8343 H 1 <0> 0.3829 35 H13 0.6684 2.2768 -2.7172 H 1 <0> 0.3932 36 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3951 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC02165184 26 25 0 0 0 SMALL USER_CHARGES 2-acetylamino-5-amino-pentanoic acid @ATOM 1 C1 -3.9956 -0.5496 1.1808 C.3 1 <0> -0.1668 2 C2 -2.8635 0.4451 1.1808 C.2 1 <0> 0.5102 3 O1 -2.3426 0.7710 2.2265 O.2 1 <0> -0.5452 4 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7092 5 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0988 6 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0914 7 C4 -1.4284 2.8250 -1.2251 C.3 1 <0> -0.1058 8 C5 -2.7052 3.6648 -1.1532 C.3 1 <0> -0.1520 9 C6 -2.8041 4.5500 -2.3972 C.3 1 <0> -0.0056 10 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4519 11 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6191 12 H2 -4.3325 -0.7166 0.1577 H 1 <0> 0.0699 13 H3 -3.6517 -1.4914 1.6084 H 1 <0> 0.0943 14 H4 -4.8214 -0.1603 1.7763 H 1 <0> 0.0875 15 H5 -2.8466 0.7121 -0.8174 H 1 <0> 0.3899 16 H6 -0.5618 3.4845 -1.2715 H 1 <0> 0.0979 17 H7 -1.4558 2.1977 -2.1161 H 1 <0> 0.0728 18 H8 -3.5718 3.0053 -1.1068 H 1 <0> 0.0840 19 H9 -2.6779 4.2921 -0.2622 H 1 <0> 0.0870 20 H10 -1.9376 5.2096 -2.4436 H 1 <0> 0.1337 21 H11 -2.8315 3.9228 -3.2882 H 1 <0> 0.1342 22 H12 -4.1185 5.9502 -3.1392 H 1 <0> 0.4357 23 H13 -4.8434 4.7693 -2.2195 H 1 <0> 0.4345 24 N2 -4.0253 5.3698 -2.3072 N.4 1 <0> -0.6463 25 H14 -3.9646 5.9762 -1.4809 H 1 <0> 0.4384 26 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7621 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 7 1 11 5 10 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 9 1 16 8 18 1 17 8 19 1 18 9 20 1 19 9 21 1 20 9 24 1 21 10 11 2 22 10 26 1 23 22 24 1 24 23 24 1 25 24 25 1 @MOLECULE ZINC12371980 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.2903 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> 0.2930 3 C2 -1.6997 -0.6320 0.0149 C.3 1 <0> -0.3029 4 C3 -2.4397 -0.1251 -1.2246 C.3 1 <0> -0.1064 5 C4 -3.8751 -0.6547 -1.2138 C.3 1 <0> -0.0497 6 H1 -3.8608 -1.7414 -1.1302 H 1 <0> 0.1319 7 C5 -4.5665 -0.2583 -2.4928 C.2 1 <0> 0.4887 8 O1 -4.2382 -0.7732 -3.5481 O.co2 1 <0> -0.6359 9 O2 -5.4541 0.5772 -2.4723 O.co2 1 <0> -0.6745 10 N1 -4.5986 -0.0850 -0.0692 N.4 1 <0> -0.6127 11 C6 0.8794 -0.6050 1.4716 C.3 1 <0> -0.2573 12 C7 2.3148 -0.0754 1.4608 C.3 1 <0> 0.1054 13 H2 2.8068 -0.3339 0.5231 H 1 <0> 0.0977 14 C8 3.1071 -0.6446 2.6585 C.3 1 <0> 0.0440 15 H3 3.7121 -1.4959 2.3463 H 1 <0> 0.0862 16 C9 4.0103 0.5277 3.1024 C.3 1 <0> 0.0322 17 H4 5.0619 0.2561 3.0097 H 1 <0> 0.0895 18 C10 3.6569 1.6666 2.1204 C.3 1 <0> 0.3175 19 H5 4.3557 1.6769 1.2840 H 1 <0> 0.1210 20 O3 2.3242 1.3556 1.6557 O.3 1 <0> -0.3567 21 N2 3.6707 2.9584 2.8113 N.pl3 1 <0> -0.4548 22 C11 2.5950 3.5918 3.3588 C.2 1 <0> 0.2855 23 N3 2.9669 4.7189 3.8927 N.2 1 <0> -0.4687 24 C12 4.3011 4.8800 3.7222 C.ar 1 <0> -0.1045 25 C13 4.7697 3.7497 3.0310 C.ar 1 <0> 0.3095 26 N4 6.0636 3.6603 2.7412 N.ar 1 <0> -0.5633 27 C14 6.8984 4.6139 3.0974 C.ar 1 <0> 0.3638 28 N5 6.5057 5.6922 3.7506 N.ar 1 <0> -0.5923 29 C15 5.2298 5.8733 4.0762 C.ar 1 <0> 0.5082 30 N6 4.8280 7.0063 4.7618 N.pl3 1 <0> -0.8175 31 O4 3.7099 0.9103 4.4461 O.3 1 <0> -0.5311 32 O5 2.2189 -1.0228 3.7121 O.3 1 <0> -0.5335 33 H6 1.0001 2.1870 0.0043 H 1 <0> 0.0949 34 H7 -0.5497 2.1708 -0.8711 H 1 <0> 0.0818 35 H8 -0.5327 2.1613 0.9088 H 1 <0> 0.0701 36 H9 -1.6850 -1.7218 0.0089 H 1 <0> 0.0960 37 H10 -2.2099 -0.2804 0.9117 H 1 <0> 0.0630 38 H11 -2.4545 0.9648 -1.2186 H 1 <0> 0.0775 39 H12 -1.9295 -0.4766 -2.1214 H 1 <0> 0.1118 40 H13 -4.6118 0.9209 -0.1466 H 1 <0> 0.4303 41 H14 -5.5452 -0.4342 -0.0621 H 1 <0> 0.4307 42 H15 0.3692 -0.2535 2.3684 H 1 <0> 0.0941 43 H16 0.8942 -1.6949 1.4656 H 1 <0> 0.1055 44 H17 1.5832 3.2142 3.3505 H 1 <0> 0.2167 45 H18 7.9436 4.5101 2.8464 H 1 <0> 0.2048 46 H19 3.8957 7.1217 5.0036 H 1 <0> 0.4190 47 H20 5.4786 7.6849 5.0005 H 1 <0> 0.4108 48 H21 3.8579 0.2104 5.0968 H 1 <0> 0.3804 49 H22 2.6636 -1.3870 4.4898 H 1 <0> 0.3780 50 H23 -4.1357 -0.3504 0.7872 H 1 <0> 0.4122 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 11 1 7 3 4 1 8 3 36 1 9 3 37 1 10 4 5 1 11 4 38 1 12 4 39 1 13 5 6 1 14 5 7 1 15 5 10 1 16 7 8 2 17 7 9 1 18 10 40 1 19 10 41 1 20 10 50 1 21 11 12 1 22 11 42 1 23 11 43 1 24 12 13 1 25 12 20 1 26 12 14 1 27 14 15 1 28 14 16 1 29 14 32 1 30 16 17 1 31 16 18 1 32 16 31 1 33 18 19 1 34 18 20 1 35 18 21 1 36 21 25 1 37 21 22 1 38 22 23 2 39 22 44 1 40 23 24 1 41 24 29 ar 42 24 25 ar 43 25 26 ar 44 26 27 ar 45 27 28 ar 46 27 45 1 47 28 29 ar 48 29 30 1 49 30 46 1 50 30 47 1 51 31 48 1 52 32 49 1 @MOLECULE ZINC04096941 37 39 0 0 0 SMALL USER_CHARGES 2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 3.2941 2.8004 1.7430 C.ar 1 <0> -0.0890 2 C2 3.7683 2.9079 0.4491 C.ar 1 <0> -0.0658 3 C3 2.9798 2.5124 -0.6151 C.ar 1 <0> -0.1270 4 C4 1.7090 2.0059 -0.3883 C.ar 1 <0> 0.0956 5 C5 1.2285 1.8962 0.9112 C.ar 1 <0> 0.0637 6 C6 2.0222 2.3003 1.9780 C.ar 1 <0> 0.0942 7 O1 1.5544 2.2002 3.2511 O.3 1 <0> -0.4830 8 O2 -0.0181 1.3995 1.1380 O.3 1 <0> -0.4807 9 O3 0.9342 1.6166 -1.4359 O.3 1 <0> -0.4888 10 C7 5.1489 3.4573 0.1980 C.3 1 <0> 0.1485 11 H1 5.1963 3.8881 -0.8022 H 1 <0> 0.1008 12 C8 6.1840 2.3322 0.3257 C.3 1 <0> 0.0468 13 H2 5.9278 1.5186 -0.3529 H 1 <0> 0.0801 14 C9 7.5572 2.8988 -0.0432 C.3 1 <0> 0.1297 15 H3 7.6000 3.0753 -1.1180 H 1 <0> 0.0731 16 C10 7.7840 4.1979 0.6880 C.ar 1 <0> -0.2026 17 C11 9.0817 4.6850 0.7976 C.ar 1 <0> 0.1867 18 C12 9.3266 5.8770 1.4592 C.ar 1 <0> -0.2118 19 C13 8.2730 6.5877 2.0146 C.ar 1 <0> 0.1681 20 C14 6.9803 6.1026 1.9072 C.ar 1 <0> -0.1905 21 C15 6.7332 4.9049 1.2441 C.ar 1 <0> 0.1858 22 O4 5.4517 4.4598 1.1691 O.3 1 <0> -0.2910 23 O5 8.5089 7.7582 2.6636 O.3 1 <0> -0.4916 24 O6 10.1140 3.9890 0.2530 O.3 1 <0> -0.4757 25 O7 8.5723 1.9627 0.3247 O.3 1 <0> -0.5324 26 O8 6.2067 1.8490 1.6703 O.3 1 <0> -0.5375 27 H4 3.9131 3.1109 2.5718 H 1 <0> 0.1455 28 H5 3.3538 2.5983 -1.6246 H 1 <0> 0.1386 29 H6 1.7546 1.3561 3.6784 H 1 <0> 0.3912 30 H7 -0.0435 0.4404 1.2585 H 1 <0> 0.3912 31 H8 0.3749 2.3195 -1.7940 H 1 <0> 0.3966 32 H9 10.3359 6.2524 1.5420 H 1 <0> 0.1395 33 H10 6.1604 6.6567 2.3398 H 1 <0> 0.1430 34 H11 8.4749 8.5381 2.0930 H 1 <0> 0.3974 35 H12 10.3108 4.2295 -0.6627 H 1 <0> 0.3886 36 H13 8.5411 1.1334 -0.1717 H 1 <0> 0.3770 37 H14 6.8410 1.1348 1.8209 H 1 <0> 0.3854 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 29 1 14 8 30 1 15 9 31 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 26 1 22 14 15 1 23 14 16 1 24 14 25 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 24 1 29 18 19 ar 30 18 32 1 31 19 20 ar 32 19 23 1 33 20 21 ar 34 20 33 1 35 21 22 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 @MOLECULE ZINC04096942 37 39 0 0 0 SMALL USER_CHARGES 2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 0.8467 2.1144 3.1204 C.ar 1 <0> -0.1052 2 C2 0.0330 1.1906 2.4917 C.ar 1 <0> -0.0542 3 C3 -0.0761 -0.0935 2.9918 C.ar 1 <0> -0.1163 4 C4 0.6398 -0.4631 4.1204 C.ar 1 <0> 0.0950 5 C5 1.4587 0.4628 4.7557 C.ar 1 <0> 0.0624 6 C6 1.5611 1.7544 4.2530 C.ar 1 <0> 0.0979 7 O1 2.3614 2.6640 4.8709 O.3 1 <0> -0.4818 8 O2 2.1579 0.1057 5.8673 O.3 1 <0> -0.4755 9 O3 0.5358 -1.7282 4.6086 O.3 1 <0> -0.4834 10 C7 -0.7421 1.5862 1.2614 C.3 1 <0> 0.1469 11 H1 -0.8393 2.6711 1.2211 H 1 <0> 0.1036 12 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0907 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0832 14 C9 -0.7642 1.5984 -1.2230 C.3 1 <0> 0.1287 15 H3 -0.3923 1.0902 -2.1127 H 1 <0> 0.0749 16 C10 -2.2389 1.3247 -1.0685 C.ar 1 <0> -0.2403 17 C11 -3.0470 1.3603 -2.1994 C.ar 1 <0> 0.1683 18 C12 -4.4066 1.1173 -2.0942 C.ar 1 <0> -0.2018 19 C13 -4.9643 0.8373 -0.8556 C.ar 1 <0> 0.1690 20 C14 -4.1600 0.8002 0.2712 C.ar 1 <0> -0.1850 21 C15 -2.7942 1.0428 0.1667 C.ar 1 <0> 0.1801 22 O4 -2.0395 0.9883 1.2951 O.3 1 <0> -0.2957 23 O5 -6.2979 0.5993 -0.7478 O.3 1 <0> -0.4910 24 O6 -2.5008 1.6351 -3.4130 O.3 1 <0> -0.4936 25 O7 -0.5542 3.0056 -1.3565 O.3 1 <0> -0.5426 26 O8 1.3260 1.5857 -0.0021 O.3 1 <0> -0.5343 27 H4 0.9258 3.1179 2.7292 H 1 <0> 0.1411 28 H5 -0.7163 -0.8110 2.5002 H 1 <0> 0.1387 29 H6 1.9151 3.1787 5.5571 H 1 <0> 0.3902 30 H7 1.6818 0.2538 6.6959 H 1 <0> 0.3854 31 H8 -0.1723 -1.8425 5.2571 H 1 <0> 0.3899 32 H9 -5.0312 1.1461 -2.9748 H 1 <0> 0.1418 33 H10 -4.5950 0.5824 1.2354 H 1 <0> 0.1447 34 H11 -6.5406 -0.3314 -0.8469 H 1 <0> 0.3992 35 H12 -2.1984 0.8529 -3.8945 H 1 <0> 0.3977 36 H13 -1.0021 3.3997 -2.1175 H 1 <0> 0.3856 37 H14 1.8416 1.3136 -0.7736 H 1 <0> 0.3860 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 29 1 14 8 30 1 15 9 31 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 26 1 22 14 15 1 23 14 16 1 24 14 25 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 24 1 29 18 19 ar 30 18 32 1 31 19 20 ar 32 19 23 1 33 20 21 ar 34 20 33 1 35 21 22 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 @MOLECULE ZINC36046319 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0958 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1217 3 C3 2.3774 1.4303 -0.0130 C.ar 1 <0> -0.0759 4 C4 2.4038 0.0341 -0.0208 C.ar 1 <0> -0.0718 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0812 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1242 7 C7 3.6945 -0.6834 -0.0374 C.2 1 <0> 0.2094 8 C8 3.6864 -2.0423 -0.0503 C.2 1 <0> -0.3158 9 C9 4.9141 -2.7479 -0.0669 C.2 1 <0> 0.4300 10 O1 4.9443 -3.9678 -0.0790 O.2 1 <0> -0.4639 11 C10 6.1530 -1.9519 -0.0693 C.ar 1 <0> -0.2772 12 C11 6.0489 -0.5496 -0.0552 C.ar 1 <0> 0.1978 13 O2 4.8301 0.0318 -0.0449 O.3 1 <0> -0.2135 14 C12 7.2014 0.2203 -0.0572 C.ar 1 <0> -0.2079 15 C13 8.4452 -0.3910 -0.0736 C.ar 1 <0> 0.1956 16 C14 8.5528 -1.7804 -0.0881 C.ar 1 <0> 0.0234 17 C15 7.4110 -2.5656 -0.0858 C.ar 1 <0> 0.2084 18 O3 7.5117 -3.9201 -0.0990 O.3 1 <0> -0.4635 19 O4 9.7814 -2.3670 -0.1045 O.3 1 <0> -0.4731 20 O5 9.5696 0.3710 -0.0759 O.3 1 <0> -0.2734 21 C16 9.3924 1.7889 -0.0610 C.3 1 <0> 0.2130 22 H1 8.6852 2.0751 -0.8395 H 1 <0> 0.0698 23 C17 10.7373 2.4743 -0.3160 C.3 1 <0> 0.1058 24 H2 11.4568 2.1569 0.4388 H 1 <0> 0.0928 25 C18 10.5506 3.9927 -0.2388 C.3 1 <0> 0.1279 26 H3 9.8692 4.3167 -1.0254 H 1 <0> 0.0754 27 C19 9.9636 4.3550 1.1289 C.3 1 <0> 0.0621 28 H4 9.7758 5.4278 1.1721 H 1 <0> 0.0799 29 C20 8.6485 3.5970 1.3281 C.3 1 <0> -0.0043 30 H5 7.9315 3.9069 0.5678 H 1 <0> 0.0646 31 O6 8.8873 2.1927 1.2134 O.3 1 <0> -0.3469 32 C21 8.0944 3.9027 2.6958 C.2 1 <0> 0.5056 33 O7 7.7359 5.0355 2.9690 O.co2 1 <0> -0.6824 34 O8 8.0047 3.0172 3.5290 O.co2 1 <0> -0.6554 35 O9 10.8869 3.9900 2.1566 O.3 1 <0> -0.5476 36 O10 11.8143 4.6388 -0.4049 O.3 1 <0> -0.5418 37 O11 11.2173 2.1163 -1.6135 O.3 1 <0> -0.5516 38 H6 -0.9606 1.9042 0.0260 H 1 <0> 0.1285 39 H7 1.1464 3.1737 0.0078 H 1 <0> 0.1326 40 H8 3.3016 1.9892 -0.0192 H 1 <0> 0.1377 41 H9 1.2173 -1.7605 -0.0194 H 1 <0> 0.1351 42 H10 -0.9265 -0.5555 0.0079 H 1 <0> 0.1319 43 H11 2.7501 -2.5805 -0.0475 H 1 <0> 0.1616 44 H12 7.1302 1.2979 -0.0464 H 1 <0> 0.1570 45 H13 7.5333 -4.3043 -0.9861 H 1 <0> 0.4008 46 H14 10.1439 -2.5451 0.7741 H 1 <0> 0.3915 47 H15 10.5795 4.1913 3.0511 H 1 <0> 0.3871 48 H16 11.7705 5.6041 -0.3669 H 1 <0> 0.3794 49 H17 11.3541 1.1667 -1.7341 H 1 <0> 0.3840 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 40 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 41 1 12 6 42 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 43 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 44 1 25 15 16 ar 26 15 20 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 37 1 39 25 26 1 40 25 27 1 41 25 36 1 42 27 28 1 43 27 29 1 44 27 35 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 2 49 32 34 1 50 35 47 1 51 36 48 1 52 37 49 1 @MOLECULE ZINC03947432 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3929 0.0097 C.ar 1 <0> -0.0712 2 C2 1.1675 2.0983 0.0022 C.ar 1 <0> -0.1308 3 C3 2.3803 1.4240 -0.0135 C.ar 1 <0> 0.1087 4 C4 2.4067 0.0300 -0.0212 C.ar 1 <0> 0.0791 5 C5 1.2240 -0.6832 -0.0138 C.ar 1 <0> -0.0909 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0641 7 C7 -1.2642 -0.7606 0.0105 C.2 1 <0> 0.2044 8 C8 -2.4374 -0.0724 0.0203 C.2 1 <0> -0.3044 9 C9 -3.6620 -0.7813 0.0286 C.2 1 <0> 0.4244 10 O1 -4.7331 -0.1964 0.0371 O.2 1 <0> -0.4550 11 C10 -3.5935 -2.2524 0.0260 C.ar 1 <0> -0.2850 12 C11 -4.7554 -3.0344 0.0332 C.ar 1 <0> 0.2417 13 C12 -4.6484 -4.4128 0.0300 C.ar 1 <0> -0.2409 14 C13 -3.3955 -5.0163 0.0203 C.ar 1 <0> 0.2071 15 C14 -2.2415 -4.2483 0.0131 C.ar 1 <0> -0.1870 16 C15 -2.3286 -2.8648 0.0157 C.ar 1 <0> 0.1995 17 O2 -1.2147 -2.1022 0.0028 O.3 1 <0> -0.2177 18 O3 -3.3016 -6.3705 0.0182 O.3 1 <0> -0.3206 19 C16 -4.5270 -7.1057 0.0263 C.3 1 <0> 0.2106 20 H1 -5.1481 -6.7864 -0.8106 H 1 <0> 0.1197 21 C17 -4.2260 -8.6012 -0.1027 C.3 1 <0> 0.0683 22 H2 -3.6593 -8.7812 -1.0162 H 1 <0> 0.0789 23 C18 -3.4037 -9.0548 1.1075 C.3 1 <0> 0.0810 24 H3 -2.4469 -8.5327 1.1146 H 1 <0> 0.0862 25 C19 -4.1765 -8.7257 2.3884 C.3 1 <0> 0.0928 26 H4 -3.5745 -8.9948 3.2563 H 1 <0> 0.0735 27 C20 -4.4794 -7.2255 2.4212 C.3 1 <0> 0.1030 28 H5 -3.5442 -6.6662 2.4463 H 1 <0> 0.0845 29 O4 -5.2194 -6.8644 1.2529 O.3 1 <0> -0.3459 30 C21 -5.3031 -6.8984 3.6683 C.3 1 <0> 0.0888 31 O5 -5.4868 -5.4842 3.7605 O.3 1 <0> -0.5656 32 O6 -5.4011 -9.4620 2.4097 O.3 1 <0> -0.5320 33 O7 -3.1787 -10.4639 1.0315 O.3 1 <0> -0.5510 34 O8 -5.4525 -9.3329 -0.1495 O.3 1 <0> -0.5127 35 O9 -5.9771 -2.4436 0.0436 O.3 1 <0> -0.4706 36 O10 3.5971 -0.6274 -0.0366 O.3 1 <0> -0.4832 37 O11 3.5446 2.1239 -0.0217 O.3 1 <0> -0.4849 38 H6 -0.9593 1.9201 0.0260 H 1 <0> 0.1450 39 H7 1.1515 3.1781 0.0081 H 1 <0> 0.1465 40 H8 1.2430 -1.7630 -0.0205 H 1 <0> 0.1466 41 H9 -2.4342 1.0076 0.0222 H 1 <0> 0.1638 42 H10 -5.5400 -5.0224 0.0355 H 1 <0> 0.1543 43 H11 -1.2739 -4.7281 0.0059 H 1 <0> 0.1532 44 H12 -6.2750 -7.3873 3.6004 H 1 <0> 0.0687 45 H13 -4.7781 -7.2551 4.5544 H 1 <0> 0.0623 46 H14 -6.0016 -5.2038 4.5295 H 1 <0> 0.3837 47 H15 -5.2835 -10.4215 2.3865 H 1 <0> 0.3852 48 H16 -2.6985 -10.7435 0.2401 H 1 <0> 0.3863 49 H17 -6.0257 -9.0928 -0.8903 H 1 <0> 0.3779 50 H18 -6.3379 -2.2705 -0.8367 H 1 <0> 0.4017 51 H19 3.9502 -0.8223 0.8423 H 1 <0> 0.3915 52 H20 3.8907 2.3221 0.8592 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC13435042 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3265 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2258 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5270 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6637 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5573 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6273 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5067 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8212 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2861 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1056 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1851 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0810 13 H2 6.3227 2.7983 0.9576 H 1 <0> 0.0808 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0855 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.0975 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3513 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1473 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7668 19 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2824 20 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1167 21 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1304 22 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0912 23 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2116 24 O7 0.6732 9.9000 1.3594 O.2 1 <0> -1.1924 25 O8 2.5894 11.2322 0.3113 O.3 1 <0> -1.2042 26 O9 0.8725 10.0675 -1.1857 O.3 1 <0> -1.2040 27 O10 5.4577 3.3962 2.7499 O.3 1 <0> -0.5379 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1581 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1933 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4142 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4066 32 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0911 33 H9 5.0157 0.8554 1.1098 H 1 <0> 0.0996 34 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0600 35 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0692 36 H12 5.8547 2.7233 3.3197 H 1 <0> 0.3734 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 27 36 1 @MOLECULE ZINC04096943 37 39 0 0 0 SMALL USER_CHARGES 2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 4.3806 6.6900 -0.4361 C.ar 1 <0> -0.1054 2 C2 3.7121 5.6684 0.2120 C.ar 1 <0> -0.0565 3 C3 4.3000 5.0236 1.2841 C.ar 1 <0> -0.1149 4 C4 5.5684 5.3920 1.7065 C.ar 1 <0> 0.0953 5 C5 6.2437 6.4190 1.0578 C.ar 1 <0> 0.0633 6 C6 5.6468 7.0686 -0.0160 C.ar 1 <0> 0.0976 7 O1 6.3033 8.0744 -0.6538 O.3 1 <0> -0.4823 8 O2 7.4860 6.7878 1.4734 O.3 1 <0> -0.4754 9 O3 6.1482 4.7532 2.7578 O.3 1 <0> -0.4824 10 C7 2.3360 5.2606 -0.2475 C.3 1 <0> 0.1465 11 H1 2.2104 5.5127 -1.3005 H 1 <0> 0.0977 12 C8 1.2754 5.9886 0.5882 C.3 1 <0> 0.0540 13 H2 1.3407 5.6655 1.6271 H 1 <0> 0.0756 14 C9 -0.1039 5.6380 0.0246 C.3 1 <0> 0.1307 15 H3 -0.2405 6.1369 -0.9349 H 1 <0> 0.1188 16 C10 -0.2103 4.1461 -0.1660 C.ar 1 <0> -0.2475 17 C11 -1.4723 3.5787 -0.3034 C.ar 1 <0> 0.1846 18 C12 -1.6073 2.2129 -0.4901 C.ar 1 <0> -0.2075 19 C13 -0.4795 1.4064 -0.5292 C.ar 1 <0> 0.1698 20 C14 0.7778 1.9705 -0.3915 C.ar 1 <0> -0.1866 21 C15 0.9149 3.3425 -0.2075 C.ar 1 <0> 0.1715 22 O4 2.1654 3.8543 -0.0660 O.3 1 <0> -0.2939 23 O5 -0.6078 0.0654 -0.7080 O.3 1 <0> -0.4922 24 O6 -2.5775 4.3681 -0.2597 O.3 1 <0> -0.4784 25 O7 -1.1148 6.0743 0.9356 O.3 1 <0> -0.5320 26 O8 1.4840 7.4000 0.5078 O.3 1 <0> -0.5445 27 H4 3.9161 7.1943 -1.2705 H 1 <0> 0.1404 28 H5 3.7726 4.2288 1.7906 H 1 <0> 0.1399 29 H6 6.1339 8.9515 -0.2835 H 1 <0> 0.3909 30 H7 7.4855 7.4807 2.1480 H 1 <0> 0.3858 31 H8 5.9567 5.1549 3.6163 H 1 <0> 0.3896 32 H9 -2.5889 1.7762 -0.6005 H 1 <0> 0.1410 33 H10 1.6556 1.3424 -0.4267 H 1 <0> 0.1442 34 H11 -0.6904 -0.4351 0.1153 H 1 <0> 0.3997 35 H12 -2.8523 4.7082 -1.1222 H 1 <0> 0.3948 36 H13 -1.0107 5.7297 1.8330 H 1 <0> 0.3768 37 H14 0.8358 7.9221 1.0001 H 1 <0> 0.3911 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 29 1 14 8 30 1 15 9 31 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 26 1 22 14 15 1 23 14 16 1 24 14 25 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 24 1 29 18 19 ar 30 18 32 1 31 19 20 ar 32 19 23 1 33 20 21 ar 34 20 33 1 35 21 22 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 @MOLECULE ZINC36046318 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0958 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1217 3 C3 2.3774 1.4303 -0.0130 C.ar 1 <0> -0.0759 4 C4 2.4038 0.0341 -0.0208 C.ar 1 <0> -0.0717 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0813 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1242 7 C7 3.6945 -0.6834 -0.0374 C.2 1 <0> 0.2094 8 C8 3.6864 -2.0423 -0.0503 C.2 1 <0> -0.3158 9 C9 4.9141 -2.7479 -0.0669 C.2 1 <0> 0.4299 10 O1 4.9443 -3.9678 -0.0790 O.2 1 <0> -0.4640 11 C10 6.1530 -1.9519 -0.0693 C.ar 1 <0> -0.2775 12 C11 6.0489 -0.5496 -0.0552 C.ar 1 <0> 0.1977 13 O2 4.8301 0.0318 -0.0449 O.3 1 <0> -0.2136 14 C12 7.2014 0.2203 -0.0572 C.ar 1 <0> -0.2084 15 C13 8.4452 -0.3910 -0.0736 C.ar 1 <0> 0.1965 16 C14 8.5528 -1.7804 -0.0881 C.ar 1 <0> 0.0233 17 C15 7.4110 -2.5656 -0.0858 C.ar 1 <0> 0.2083 18 O3 7.5117 -3.9201 -0.0990 O.3 1 <0> -0.4635 19 O4 9.7814 -2.3670 -0.1045 O.3 1 <0> -0.4732 20 O5 9.5696 0.3710 -0.0759 O.3 1 <0> -0.2722 21 C16 9.3924 1.7889 -0.0610 C.3 1 <0> 0.2074 22 H1 8.6852 2.0751 -0.8395 H 1 <0> 0.0656 23 C17 10.7373 2.4743 -0.3160 C.3 1 <0> 0.1108 24 H2 11.1029 2.2022 -1.3062 H 1 <0> 0.0698 25 C18 10.5506 3.9927 -0.2388 C.3 1 <0> 0.1193 26 H3 9.8692 4.3167 -1.0254 H 1 <0> 0.0791 27 C19 9.9636 4.3550 1.1289 C.3 1 <0> 0.0652 28 H4 9.7758 5.4278 1.1721 H 1 <0> 0.0677 29 C20 8.6485 3.5970 1.3281 C.3 1 <0> -0.0017 30 H5 7.9315 3.9069 0.5678 H 1 <0> 0.0583 31 O6 8.8873 2.1927 1.2134 O.3 1 <0> -0.3412 32 C21 8.0944 3.9027 2.6958 C.2 1 <0> 0.5062 33 O7 7.7359 5.0355 2.9690 O.co2 1 <0> -0.6855 34 O8 8.0047 3.0172 3.5290 O.co2 1 <0> -0.6565 35 O9 10.8869 3.9900 2.1566 O.3 1 <0> -0.5245 36 O10 11.8143 4.6388 -0.4049 O.3 1 <0> -0.5406 37 O11 11.6810 2.0571 0.6727 O.3 1 <0> -0.5079 38 H6 -0.9606 1.9042 0.0260 H 1 <0> 0.1285 39 H7 1.1464 3.1737 0.0078 H 1 <0> 0.1326 40 H8 3.3016 1.9892 -0.0192 H 1 <0> 0.1377 41 H9 1.2173 -1.7605 -0.0194 H 1 <0> 0.1351 42 H10 -0.9265 -0.5555 0.0079 H 1 <0> 0.1319 43 H11 2.7501 -2.5805 -0.0475 H 1 <0> 0.1615 44 H12 7.1302 1.2979 -0.0464 H 1 <0> 0.1571 45 H13 7.5333 -4.3043 -0.9861 H 1 <0> 0.4006 46 H14 10.1439 -2.5451 0.7741 H 1 <0> 0.3916 47 H15 10.5795 4.1913 3.0511 H 1 <0> 0.3762 48 H16 11.7705 5.6041 -0.3669 H 1 <0> 0.3782 49 H17 11.8443 1.1041 0.6831 H 1 <0> 0.3713 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 40 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 41 1 12 6 42 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 43 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 44 1 25 15 16 ar 26 15 20 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 37 1 39 25 26 1 40 25 27 1 41 25 36 1 42 27 28 1 43 27 29 1 44 27 35 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 2 49 32 34 1 50 35 47 1 51 36 48 1 52 37 49 1 @MOLECULE ZINC04096944 37 39 0 0 0 SMALL USER_CHARGES 2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 4.5832 2.4045 -0.9432 C.ar 1 <0> -0.1232 2 C2 3.5163 2.3390 -0.0668 C.ar 1 <0> -0.0664 3 C3 3.5255 3.0862 1.0961 C.ar 1 <0> -0.0907 4 C4 4.6111 3.8962 1.3935 C.ar 1 <0> 0.0925 5 C5 5.6855 3.9651 0.5147 C.ar 1 <0> 0.0638 6 C6 5.6699 3.2166 -0.6563 C.ar 1 <0> 0.0947 7 O1 6.7187 3.2810 -1.5196 O.3 1 <0> -0.4825 8 O2 6.7504 4.7631 0.8001 O.3 1 <0> -0.4758 9 O3 4.6215 4.6270 2.5403 O.3 1 <0> -0.4825 10 C7 2.3372 1.4554 -0.3829 C.3 1 <0> 0.1518 11 H1 2.3142 1.2415 -1.4515 H 1 <0> 0.1078 12 C8 2.4489 0.1435 0.4044 C.3 1 <0> 0.0836 13 H2 3.4025 -0.3368 0.1849 H 1 <0> 0.0899 14 C9 1.2993 -0.7723 -0.0233 C.3 1 <0> 0.1316 15 H3 1.2341 -1.6170 0.6624 H 1 <0> 0.0751 16 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2368 17 C11 -1.1938 -0.7133 0.0169 C.ar 1 <0> 0.1658 18 C12 -2.4044 -0.0406 0.0364 C.ar 1 <0> -0.2053 19 C13 -2.4239 1.3462 0.0411 C.ar 1 <0> 0.1685 20 C14 -1.2332 2.0534 0.0308 C.ar 1 <0> -0.1891 21 C15 -0.0167 1.3791 0.0096 C.ar 1 <0> 0.1936 22 O4 1.1282 2.1105 0.0026 O.3 1 <0> -0.2926 23 O5 -3.6095 2.0101 0.0587 O.3 1 <0> -0.4920 24 O6 -1.1747 -2.0721 0.0118 O.3 1 <0> -0.4950 25 O7 1.5415 -1.2529 -1.3471 O.3 1 <0> -0.5538 26 O8 2.3557 0.4116 1.8049 O.3 1 <0> -0.5381 27 H4 4.5703 1.8225 -1.8530 H 1 <0> 0.1405 28 H5 2.6881 3.0357 1.7762 H 1 <0> 0.1453 29 H6 6.6325 3.9702 -2.1924 H 1 <0> 0.3904 30 H7 6.6691 5.6643 0.4592 H 1 <0> 0.3857 31 H8 4.2350 5.5086 2.4484 H 1 <0> 0.3897 32 H9 -3.3313 -0.5949 0.0482 H 1 <0> 0.1401 33 H10 -1.2493 3.1333 0.0342 H 1 <0> 0.1427 34 H11 -3.9412 2.1994 0.9471 H 1 <0> 0.3986 35 H12 -1.1564 -2.4685 0.8937 H 1 <0> 0.3967 36 H13 0.8533 -1.8433 -1.6832 H 1 <0> 0.3913 37 H14 2.4012 -0.3785 2.3605 H 1 <0> 0.3839 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 29 1 14 8 30 1 15 9 31 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 26 1 22 14 15 1 23 14 16 1 24 14 25 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 24 1 29 18 19 ar 30 18 32 1 31 19 20 ar 32 19 23 1 33 20 21 ar 34 20 33 1 35 21 22 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 @MOLECULE ZINC13435044 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3260 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2110 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5275 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6548 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5151 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6181 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4990 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8246 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2854 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1128 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1888 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0817 13 H2 6.5681 1.4542 1.3602 H 1 <0> 0.0863 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0950 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1050 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3373 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1364 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7642 19 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2848 20 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1186 21 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1320 22 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0915 23 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2126 24 O7 7.0057 3.9271 -7.2415 O.2 1 <0> -1.1931 25 O8 8.9059 2.2216 -7.4013 O.3 1 <0> -1.2045 26 O9 6.5023 1.5104 -7.9133 O.3 1 <0> -1.2045 27 O10 6.1730 3.4424 0.8861 O.3 1 <0> -0.5400 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1508 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1748 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4097 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4083 32 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0871 33 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1019 34 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0595 35 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0585 36 H12 6.1320 3.7953 1.7854 H 1 <0> 0.3706 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 27 36 1 @MOLECULE ZINC62240763 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1359 1.5128 -0.6192 C.3 1 <0> -0.1203 2 C2 0.1747 -0.0164 -0.6482 C.3 1 <0> -0.1196 3 C3 -1.2319 -0.5574 -0.9125 C.3 1 <0> -0.1178 4 C4 -1.1931 -2.0866 -0.9416 C.3 1 <0> -0.1220 5 C5 -2.5996 -2.6276 -1.2059 C.3 1 <0> 0.0735 6 O1 -2.5634 -4.0558 -1.2330 O.3 1 <0> -0.5769 7 C6 1.5424 2.0537 -0.3549 C.3 1 <0> -0.1209 8 C7 1.5036 3.5830 -0.3259 C.3 1 <0> -0.1138 9 C8 2.9102 4.1239 -0.0615 C.3 1 <0> -0.1020 10 C9 2.8720 5.6301 -0.0330 C.2 1 <0> -0.1598 11 C10 3.3786 6.2790 0.9861 C.2 1 <0> -0.1600 12 C11 4.1487 5.5343 2.0460 C.3 1 <0> -0.1022 13 C12 5.5220 6.1833 2.2293 C.3 1 <0> -0.1136 14 C13 6.3039 5.4273 3.3054 C.3 1 <0> -0.1209 15 C14 7.6772 6.0763 3.4887 C.3 1 <0> -0.1203 16 C15 8.4591 5.3203 4.5648 C.3 1 <0> -0.1196 17 C16 9.8324 5.9693 4.7480 C.3 1 <0> -0.1178 18 C17 10.6143 5.2133 5.8242 C.3 1 <0> -0.1220 19 C18 11.9876 5.8623 6.0074 C.3 1 <0> 0.0735 20 O2 12.7179 5.1562 7.0125 O.3 1 <0> -0.5769 21 H1 -0.2223 1.8854 -1.5789 H 1 <0> 0.0613 22 H2 -0.5357 1.8442 0.1728 H 1 <0> 0.0613 23 H3 0.8462 -0.3479 -1.4402 H 1 <0> 0.0627 24 H4 0.5329 -0.3891 0.3114 H 1 <0> 0.0627 25 H5 -1.9034 -0.2259 -0.1205 H 1 <0> 0.0634 26 H6 -1.5901 -0.1848 -1.8722 H 1 <0> 0.0633 27 H7 -0.5216 -2.4181 -1.7336 H 1 <0> 0.0690 28 H8 -0.8349 -2.4593 0.0181 H 1 <0> 0.0690 29 H9 -3.2712 -2.2961 -0.4139 H 1 <0> 0.0448 30 H10 -2.9578 -2.2549 -2.1656 H 1 <0> 0.0448 31 H11 -3.4227 -4.4681 -1.3964 H 1 <0> 0.3805 32 H12 1.9006 1.6811 0.6048 H 1 <0> 0.0613 33 H13 2.2140 1.7223 -1.1469 H 1 <0> 0.0616 34 H14 1.1454 3.9556 -1.2855 H 1 <0> 0.0612 35 H15 0.8321 3.9144 0.4662 H 1 <0> 0.0616 36 H16 3.2684 3.7513 0.8981 H 1 <0> 0.0760 37 H17 3.5817 3.7924 -0.8536 H 1 <0> 0.0680 38 H18 2.4269 6.1747 -0.8526 H 1 <0> 0.1072 39 H19 3.2444 7.3476 1.0666 H 1 <0> 0.1072 40 H20 3.6005 5.5720 2.9874 H 1 <0> 0.0678 41 H21 4.2755 4.4957 1.7407 H 1 <0> 0.0760 42 H22 6.0702 6.1456 1.2879 H 1 <0> 0.0616 43 H23 5.3952 7.2220 2.5346 H 1 <0> 0.0612 44 H24 5.7557 5.4650 4.2468 H 1 <0> 0.0616 45 H25 6.4307 4.3886 3.0001 H 1 <0> 0.0613 46 H26 8.2254 6.0386 2.5473 H 1 <0> 0.0613 47 H27 7.5504 7.1150 3.7939 H 1 <0> 0.0613 48 H28 7.9109 5.3580 5.5061 H 1 <0> 0.0627 49 H29 8.5859 4.2816 4.2595 H 1 <0> 0.0627 50 H30 10.3806 5.9316 3.8067 H 1 <0> 0.0634 51 H31 9.7056 7.0080 5.0533 H 1 <0> 0.0633 52 H32 10.0661 5.2510 6.7655 H 1 <0> 0.0690 53 H33 10.7411 4.1746 5.5189 H 1 <0> 0.0690 54 H34 12.5358 5.8246 5.0661 H 1 <0> 0.0448 55 H35 11.8608 6.9010 6.3127 H 1 <0> 0.0448 56 H36 13.6003 5.5136 7.1817 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 7 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 31 1 18 7 8 1 19 7 32 1 20 7 33 1 21 8 9 1 22 8 34 1 23 8 35 1 24 9 10 1 25 9 36 1 26 9 37 1 27 10 11 2 28 10 38 1 29 11 12 1 30 11 39 1 31 12 13 1 32 12 40 1 33 12 41 1 34 13 14 1 35 13 42 1 36 13 43 1 37 14 15 1 38 14 44 1 39 14 45 1 40 15 16 1 41 15 46 1 42 15 47 1 43 16 17 1 44 16 48 1 45 16 49 1 46 17 18 1 47 17 50 1 48 17 51 1 49 18 19 1 50 18 52 1 51 18 53 1 52 19 20 1 53 19 54 1 54 19 55 1 55 20 56 1 @MOLECULE ZINC00161958 21 21 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-2-phenyl-propanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1212 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1183 3 C3 -0.7493 3.0861 1.2751 C.ar 1 <0> -0.0631 4 C4 0.2751 3.7945 0.6755 C.ar 1 <0> -0.1019 5 C5 0.2542 5.1767 0.6792 C.ar 1 <0> -0.1228 6 C6 -0.7866 5.8505 1.2906 C.ar 1 <0> -0.1377 7 C7 -1.8083 5.1420 1.8948 C.ar 1 <0> -0.1215 8 C8 -1.7896 3.7598 1.8873 C.ar 1 <0> -0.1181 9 C9 0.0000 1.0800 2.4877 C.2 1 <0> 0.4471 10 O1 0.8215 1.7810 3.0296 O.co2 1 <0> -0.6254 11 O2 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5444 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0665 13 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0673 14 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0553 15 H4 1.0902 3.2681 0.2011 H 1 <0> 0.1210 16 H5 1.0523 5.7302 0.2069 H 1 <0> 0.1164 17 H6 -0.8016 6.9304 1.2959 H 1 <0> 0.1143 18 H7 -2.6214 5.6684 2.3725 H 1 <0> 0.1160 19 H8 -2.5878 3.2064 2.3593 H 1 <0> 0.1153 20 H9 -2.5840 1.3588 2.0484 H 1 <0> 0.3677 21 O3 -0.2634 -0.1434 2.9732 O.co2 1 <0> -0.7490 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 9 1 7 2 11 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 15 1 12 5 6 ar 13 5 16 1 14 6 7 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 19 1 19 9 10 2 20 9 21 1 21 11 20 1 @MOLECULE ZINC00388314 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1558 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1318 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0975 4 H1 1.7103 -0.0491 -1.3098 H 1 <0> 0.1154 5 C4 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1644 6 C5 0.8493 -2.0210 -1.2049 C.3 1 <0> -0.0486 7 H2 1.3468 -2.3116 -0.2797 H 1 <0> 0.1327 8 C6 1.6611 -2.4957 -2.3824 C.2 1 <0> 0.4919 9 O1 2.8556 -2.2569 -2.4353 O.co2 1 <0> -0.6366 10 O2 1.1236 -3.1186 -3.2822 O.co2 1 <0> -0.6734 11 N1 -0.4869 -2.6293 -1.2543 N.4 1 <0> -0.6140 12 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0622 13 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0609 14 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0591 15 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0728 16 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0546 17 H8 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0451 18 H9 -0.1826 0.9885 -2.5300 H 1 <0> 0.0764 19 H10 0.4210 -0.4484 -3.3899 H 1 <0> 0.0781 20 H11 -0.9475 -2.3603 -2.1108 H 1 <0> 0.4298 21 H12 -0.4005 -3.6341 -1.2201 H 1 <0> 0.4312 22 H13 -1.0305 -2.3115 -0.4659 H 1 <0> 0.4120 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 17 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC00388313 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1558 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1320 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0927 4 H1 0.2444 -0.0644 -2.1377 H 1 <0> 0.0853 5 C4 2.1873 -0.0730 -1.2073 C.3 1 <0> -0.1509 6 C5 0.6303 -2.0233 -1.3286 C.3 1 <0> -0.0512 7 H2 1.1041 -2.4564 -0.4477 H 1 <0> 0.1317 8 C6 1.3357 -2.5093 -2.5685 C.2 1 <0> 0.4907 9 O1 2.5503 -2.4379 -2.6464 O.co2 1 <0> -0.6293 10 O2 0.6917 -2.9738 -3.4937 O.co2 1 <0> -0.6750 11 N1 -0.7802 -2.4308 -1.3761 N.4 1 <0> -0.6136 12 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0661 13 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0575 14 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0591 15 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0745 16 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0496 17 H8 2.6611 -0.5061 -0.3263 H 1 <0> 0.0580 18 H9 2.6975 -0.4246 -2.1040 H 1 <0> 0.0930 19 H10 2.2499 1.0140 -1.1561 H 1 <0> 0.0608 20 H11 -1.2188 -2.0299 -2.1916 H 1 <0> 0.4310 21 H12 -0.8382 -3.4370 -1.4235 H 1 <0> 0.4313 22 H13 -1.2525 -2.1054 -0.5460 H 1 <0> 0.4120 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 17 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC08221075 87 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1206 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1205 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1206 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1206 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1206 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1205 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1206 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1205 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1206 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1205 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1206 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> -0.1205 19 C19 -12.7504 -17.0090 0.0325 C.3 1 <0> -0.1206 20 C20 -12.7296 -18.5388 0.0240 C.3 1 <0> -0.1205 21 C21 -14.1650 -19.0684 0.0349 C.3 1 <0> -0.1207 22 C22 -14.1443 -20.5982 0.0265 C.3 1 <0> -0.1205 23 C23 -15.5797 -21.1278 0.0374 C.3 1 <0> -0.1209 24 C24 -15.5589 -22.6577 0.0289 C.3 1 <0> -0.1204 25 C25 -16.9943 -23.1872 0.0398 C.3 1 <0> -0.1196 26 C26 -16.9735 -24.7171 0.0314 C.3 1 <0> -0.1177 27 C27 -18.4089 -25.2467 0.0422 C.3 1 <0> -0.1221 28 C28 -18.3882 -26.7765 0.0338 C.3 1 <0> 0.0736 29 O1 -19.7288 -27.2711 0.0440 O.3 1 <0> -0.5769 30 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0534 31 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 32 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 33 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 34 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 35 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 36 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 37 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 38 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 39 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 40 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 41 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0604 42 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0604 43 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 44 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 45 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 46 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 47 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0603 48 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0603 49 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0603 50 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0603 51 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0603 52 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0603 53 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0603 54 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0603 55 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0603 56 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0603 57 H28 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0603 58 H29 -7.9586 -12.7217 0.8998 H 1 <0> 0.0603 59 H30 -10.4313 -12.5386 0.9244 H 1 <0> 0.0603 60 H31 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0603 61 H32 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0603 62 H33 -9.3732 -14.7811 0.9022 H 1 <0> 0.0602 63 H34 -11.8459 -14.5981 0.9268 H 1 <0> 0.0603 64 H35 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0603 65 H36 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0603 66 H37 -10.7878 -16.8405 0.9047 H 1 <0> 0.0603 67 H38 -13.2606 -16.6575 0.9292 H 1 <0> 0.0603 68 H39 -13.2776 -16.6479 -0.8506 H 1 <0> 0.0603 69 H40 -12.2195 -18.8903 -0.8727 H 1 <0> 0.0603 70 H41 -12.2025 -18.8999 0.9071 H 1 <0> 0.0603 71 H42 -14.6752 -18.7169 0.9317 H 1 <0> 0.0604 72 H43 -14.6922 -18.7073 -0.8482 H 1 <0> 0.0604 73 H44 -13.6341 -20.9498 -0.8703 H 1 <0> 0.0604 74 H45 -13.6171 -20.9593 0.9096 H 1 <0> 0.0604 75 H46 -16.0899 -20.7763 0.9341 H 1 <0> 0.0608 76 H47 -16.1068 -20.7667 -0.8457 H 1 <0> 0.0608 77 H48 -15.0487 -23.0092 -0.8679 H 1 <0> 0.0610 78 H49 -15.0317 -23.0187 0.9120 H 1 <0> 0.0610 79 H50 -17.5045 -22.8357 0.9366 H 1 <0> 0.0626 80 H51 -17.5215 -22.8262 -0.8433 H 1 <0> 0.0626 81 H52 -16.4634 -25.0686 -0.8654 H 1 <0> 0.0633 82 H53 -16.4464 -25.0782 0.9144 H 1 <0> 0.0633 83 H54 -18.9191 -24.8951 0.9390 H 1 <0> 0.0690 84 H55 -18.9361 -24.8856 -0.8408 H 1 <0> 0.0690 85 H56 -17.8780 -27.1280 -0.8630 H 1 <0> 0.0448 86 H57 -17.8610 -27.1376 0.9169 H 1 <0> 0.0448 87 H58 -19.7921 -28.2360 0.0394 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 41 1 19 6 42 1 20 7 8 1 21 7 43 1 22 7 44 1 23 8 9 1 24 8 45 1 25 8 46 1 26 9 10 1 27 9 47 1 28 9 48 1 29 10 11 1 30 10 49 1 31 10 50 1 32 11 12 1 33 11 51 1 34 11 52 1 35 12 13 1 36 12 53 1 37 12 54 1 38 13 14 1 39 13 55 1 40 13 56 1 41 14 15 1 42 14 57 1 43 14 58 1 44 15 16 1 45 15 59 1 46 15 60 1 47 16 17 1 48 16 61 1 49 16 62 1 50 17 18 1 51 17 63 1 52 17 64 1 53 18 19 1 54 18 65 1 55 18 66 1 56 19 20 1 57 19 67 1 58 19 68 1 59 20 21 1 60 20 69 1 61 20 70 1 62 21 22 1 63 21 71 1 64 21 72 1 65 22 23 1 66 22 73 1 67 22 74 1 68 23 24 1 69 23 75 1 70 23 76 1 71 24 25 1 72 24 77 1 73 24 78 1 74 25 26 1 75 25 79 1 76 25 80 1 77 26 27 1 78 26 81 1 79 26 82 1 80 27 28 1 81 27 83 1 82 27 84 1 83 28 29 1 84 28 85 1 85 28 86 1 86 29 87 1 @MOLECULE ZINC00391099 25 26 0 0 0 SMALL USER_CHARGES methyl 2-(1H-indol-3-yl)acetate @ATOM 1 C1 2.1627 8.0013 -3.0250 C.3 1 <0> 0.0356 2 O1 1.8215 7.7526 -1.6357 O.3 1 <0> -0.3633 3 C2 0.9712 6.7439 -1.3881 C.2 1 <0> 0.4552 4 O2 0.5268 6.0903 -2.3020 O.2 1 <0> -0.4957 5 C3 0.5710 6.4265 0.0297 C.3 1 <0> -0.0334 6 C4 -0.3838 5.2606 0.0331 C.2 1 <0> -0.1725 7 C5 -1.7244 5.3264 0.0465 C.2 1 <0> 0.0759 8 N1 -2.2536 4.0645 0.0453 N.pl3 1 <0> -0.5925 9 H1 -3.2012 3.8576 0.0535 H 1 <0> 0.4180 10 C6 -1.2405 3.1321 0.0307 C.ar 1 <0> 0.0951 11 C7 -0.0248 3.8404 0.0225 C.ar 1 <0> -0.0902 12 C8 1.1859 3.1457 0.0072 C.ar 1 <0> -0.0728 13 C9 1.1839 1.7791 0.0003 C.ar 1 <0> -0.1428 14 C10 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0994 15 C11 -1.2190 1.7415 0.0173 C.ar 1 <0> -0.1285 16 H2 2.8555 8.8406 -3.0843 H 1 <0> 0.1015 17 H3 2.6309 7.1129 -3.4487 H 1 <0> 0.0624 18 H4 1.2576 8.2370 -3.5848 H 1 <0> 0.0620 19 H5 0.0848 7.2955 0.4731 H 1 <0> 0.1132 20 H6 1.4582 6.1714 0.6092 H 1 <0> 0.1130 21 H7 -2.3002 6.2400 0.0562 H 1 <0> 0.1715 22 H8 2.1209 3.6863 0.0011 H 1 <0> 0.1184 23 H9 2.1209 1.2421 -0.0115 H 1 <0> 0.1229 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1259 25 H11 -2.1447 1.1852 0.0188 H 1 <0> 0.1204 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 19 1 10 5 20 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 21 1 15 8 9 1 16 8 10 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 12 13 ar 21 12 22 1 22 13 14 ar 23 13 23 1 24 14 15 ar 25 14 24 1 26 15 25 1 @MOLECULE ZINC00388312 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1554 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1329 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0981 4 H1 0.2444 -0.0644 -2.1377 H 1 <0> 0.1109 5 C4 2.1873 -0.0730 -1.2073 C.3 1 <0> -0.1629 6 C5 0.6303 -2.0233 -1.3286 C.3 1 <0> -0.0480 7 H2 -0.4163 -2.3257 -1.3639 H 1 <0> 0.1316 8 C6 1.3357 -2.5093 -2.5685 C.2 1 <0> 0.4899 9 O1 2.5230 -2.7834 -2.5265 O.co2 1 <0> -0.6667 10 O2 0.7191 -2.6283 -3.6135 O.co2 1 <0> -0.6383 11 N1 1.2689 -2.6069 -0.1414 N.4 1 <0> -0.6154 12 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0618 13 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0619 14 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0593 15 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0547 16 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0725 17 H8 2.6611 -0.5061 -0.3263 H 1 <0> 0.0452 18 H9 2.6975 -0.4246 -2.1040 H 1 <0> 0.0846 19 H10 2.2499 1.0140 -1.1561 H 1 <0> 0.0716 20 H11 2.2377 -2.3270 -0.1087 H 1 <0> 0.4312 21 H12 0.7966 -2.2815 0.6888 H 1 <0> 0.4126 22 H13 1.2109 -3.6132 -0.1887 H 1 <0> 0.4296 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 17 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC13435046 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3266 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2246 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5280 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6632 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5560 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6270 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5063 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8214 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2884 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1069 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1817 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0765 13 H2 5.4278 3.3043 2.4249 H 1 <0> 0.0889 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0891 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.0997 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3517 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1375 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7595 19 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2798 20 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1150 21 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1283 22 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0900 23 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2108 24 O7 0.6732 9.9000 1.3594 O.2 1 <0> -1.1920 25 O8 2.5894 11.2322 0.3113 O.3 1 <0> -1.2035 26 O9 0.8725 10.0675 -1.1857 O.3 1 <0> -1.2032 27 O10 6.6295 2.7337 0.8286 O.3 1 <0> -0.5527 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1580 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1932 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4141 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4066 32 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0885 33 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1029 34 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0578 35 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0667 36 H12 7.1048 2.0166 1.2701 H 1 <0> 0.3769 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 27 36 1 @MOLECULE ZINC00161956 21 21 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-2-phenyl-propanoic acid @ATOM 1 C1 -3.5945 1.7957 -0.6924 C.3 1 <0> -0.1212 2 C2 -2.5137 0.9795 0.0193 C.3 1 <0> 0.1182 3 C3 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.0630 4 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1181 5 C5 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1215 6 C6 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1377 7 C7 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1228 8 C8 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1019 9 C9 -2.9386 0.7147 1.4408 C.2 1 <0> 0.4471 10 O1 -2.5655 1.4443 2.3286 O.co2 1 <0> -0.6254 11 O2 -2.3291 -0.2630 -0.6619 O.3 1 <0> -0.5444 12 H1 -3.2873 1.9872 -1.7205 H 1 <0> 0.0553 13 H2 -4.5310 1.2379 -0.6910 H 1 <0> 0.0665 14 H3 -3.7353 2.7434 -0.1727 H 1 <0> 0.0673 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1153 16 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1160 17 H6 2.0841 3.7181 0.0014 H 1 <0> 0.1143 18 H7 -0.0647 4.9201 0.0276 H 1 <0> 0.1163 19 H8 -2.1802 3.6600 0.0410 H 1 <0> 0.1210 20 H9 -1.6568 -0.8333 -0.2647 H 1 <0> 0.3677 21 O3 -3.7314 -0.3316 1.7204 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 9 1 7 2 11 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 15 1 12 5 6 ar 13 5 16 1 14 6 7 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 19 1 19 9 10 2 20 9 21 1 21 11 20 1 @MOLECULE ZINC00388292 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0782 1.2574 0.0402 C.ar 1 <0> -0.1969 2 C2 1.0210 2.0851 0.0072 C.ar 1 <0> -0.0391 3 C3 2.3086 1.5375 -0.0391 C.ar 1 <0> -0.2167 4 C4 2.4688 0.1428 -0.0516 C.ar 1 <0> 0.2391 5 C5 1.3437 -0.6796 -0.0177 C.ar 1 <0> -0.0207 6 C6 0.0795 -0.1200 0.0279 C.ar 1 <0> -0.0954 7 O1 1.4889 -2.0319 -0.0300 O.3 1 <0> -0.4959 8 N1 3.7408 -0.4144 -0.0979 N.pl3 1 <0> -0.8530 9 C7 3.4860 2.4176 -0.0749 C.2 1 <0> 0.5332 10 O2 3.3420 3.6281 -0.1801 O.co2 1 <0> -0.6833 11 O3 4.6098 1.9395 0.0004 O.co2 1 <0> -0.6908 12 H1 -1.0698 1.6836 0.0804 H 1 <0> 0.1132 13 H2 0.8902 3.1571 0.0167 H 1 <0> 0.1253 14 H3 -0.7900 -0.7600 0.0544 H 1 <0> 0.1148 15 H4 1.5610 -2.4277 0.8494 H 1 <0> 0.3667 16 H5 4.5228 0.1563 -0.0369 H 1 <0> 0.4195 17 H6 3.8469 -1.3741 -0.1912 H 1 <0> 0.3799 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 15 1 14 8 16 1 15 8 17 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC13435048 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3251 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2098 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5272 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6532 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5096 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6169 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4985 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8246 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2819 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1129 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1924 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0839 13 H2 6.0965 3.1131 0.8604 H 1 <0> 0.0856 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0922 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1055 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3333 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1291 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7582 19 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2828 20 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1179 21 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1299 22 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0905 23 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2120 24 O7 7.0057 3.9271 -7.2415 O.2 1 <0> -1.1929 25 O8 8.9059 2.2216 -7.4013 O.3 1 <0> -1.2040 26 O9 6.5023 1.5104 -7.9133 O.3 1 <0> -1.2039 27 O10 6.7901 1.2717 1.5401 O.3 1 <0> -0.5417 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1508 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1750 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4096 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4084 32 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0862 33 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1043 34 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0514 35 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0622 36 H12 6.7945 1.4647 2.4876 H 1 <0> 0.3731 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 27 36 1 @MOLECULE ZINC00388271 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3932 0.0097 C.ar 1 <0> -0.0706 2 C2 1.1692 2.0962 0.0022 C.ar 1 <0> -0.1169 3 C3 2.3783 1.4209 -0.0130 C.ar 1 <0> -0.0378 4 C4 2.4048 0.0345 -0.0207 C.ar 1 <0> -0.0432 5 C5 1.2252 -0.6805 -0.0133 C.ar 1 <0> -0.0655 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1154 7 C7 -1.2630 -0.7618 0.0105 C.2 1 <0> 0.5215 8 O1 -2.3318 -0.1673 0.0243 O.co2 1 <0> -0.6788 9 O2 -1.2435 -1.9846 0.0038 O.co2 1 <0> -0.6782 10 Cl1 3.9254 -0.8029 -0.0403 Cl 1 <0> -0.0694 11 Cl2 3.8669 2.3140 -0.0230 Cl 1 <0> -0.0716 12 H1 -0.9588 1.9214 0.0260 H 1 <0> 0.1433 13 H2 1.1553 3.1761 0.0077 H 1 <0> 0.1357 14 H3 1.2466 -1.7602 -0.0197 H 1 <0> 0.1469 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC62240784 105 104 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1206 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1206 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1205 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1205 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1206 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1205 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1205 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1205 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1206 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1206 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1205 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> -0.1205 19 C19 -12.7504 -17.0090 0.0325 C.3 1 <0> -0.1206 20 C20 -12.7296 -18.5388 0.0240 C.3 1 <0> -0.1205 21 C21 -14.1650 -19.0684 0.0349 C.3 1 <0> -0.1206 22 C22 -14.1443 -20.5982 0.0265 C.3 1 <0> -0.1205 23 C23 -15.5797 -21.1278 0.0374 C.3 1 <0> -0.1206 24 C24 -15.5589 -22.6577 0.0289 C.3 1 <0> -0.1205 25 C25 -16.9943 -23.1872 0.0398 C.3 1 <0> -0.1206 26 C26 -16.9735 -24.7171 0.0314 C.3 1 <0> -0.1205 27 C27 -18.4089 -25.2467 0.0422 C.3 1 <0> -0.1207 28 C28 -18.3882 -26.7765 0.0338 C.3 1 <0> -0.1205 29 C29 -19.8236 -27.3061 0.0447 C.3 1 <0> -0.1208 30 C30 -19.8028 -28.8359 0.0363 C.3 1 <0> -0.1204 31 C31 -21.2382 -29.3655 0.0471 C.3 1 <0> -0.1196 32 C32 -21.2175 -30.8953 0.0387 C.3 1 <0> -0.1177 33 C33 -22.6528 -31.4249 0.0496 C.3 1 <0> -0.1221 34 C34 -22.6321 -32.9547 0.0412 C.3 1 <0> 0.0736 35 O1 -23.9727 -33.4494 0.0513 O.3 1 <0> -0.5769 36 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0535 37 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 38 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 39 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 40 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 41 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 42 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 43 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 44 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 45 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 46 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 47 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0604 48 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0603 49 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 50 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 51 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 52 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 53 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0603 54 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0603 55 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0603 56 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0603 57 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0603 58 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0603 59 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0603 60 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0603 61 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0603 62 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0603 63 H28 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0603 64 H29 -7.9586 -12.7217 0.8998 H 1 <0> 0.0603 65 H30 -10.4313 -12.5386 0.9244 H 1 <0> 0.0603 66 H31 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0603 67 H32 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0603 68 H33 -9.3732 -14.7811 0.9022 H 1 <0> 0.0603 69 H34 -11.8459 -14.5981 0.9268 H 1 <0> 0.0603 70 H35 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0603 71 H36 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0603 72 H37 -10.7878 -16.8405 0.9047 H 1 <0> 0.0603 73 H38 -13.2606 -16.6575 0.9292 H 1 <0> 0.0603 74 H39 -13.2776 -16.6479 -0.8506 H 1 <0> 0.0603 75 H40 -12.2195 -18.8903 -0.8727 H 1 <0> 0.0603 76 H41 -12.2025 -18.8999 0.9071 H 1 <0> 0.0603 77 H42 -14.6752 -18.7169 0.9317 H 1 <0> 0.0603 78 H43 -14.6922 -18.7073 -0.8482 H 1 <0> 0.0603 79 H44 -13.6341 -20.9498 -0.8703 H 1 <0> 0.0603 80 H45 -13.6171 -20.9593 0.9096 H 1 <0> 0.0602 81 H46 -16.0899 -20.7763 0.9341 H 1 <0> 0.0603 82 H47 -16.1068 -20.7667 -0.8457 H 1 <0> 0.0603 83 H48 -15.0487 -23.0092 -0.8679 H 1 <0> 0.0603 84 H49 -15.0317 -23.0187 0.9120 H 1 <0> 0.0603 85 H50 -17.5045 -22.8357 0.9366 H 1 <0> 0.0603 86 H51 -17.5215 -22.8262 -0.8433 H 1 <0> 0.0603 87 H52 -16.4634 -25.0686 -0.8654 H 1 <0> 0.0603 88 H53 -16.4464 -25.0782 0.9144 H 1 <0> 0.0603 89 H54 -18.9191 -24.8951 0.9390 H 1 <0> 0.0604 90 H55 -18.9361 -24.8856 -0.8408 H 1 <0> 0.0604 91 H56 -17.8780 -27.1280 -0.8630 H 1 <0> 0.0604 92 H57 -17.8610 -27.1376 0.9169 H 1 <0> 0.0604 93 H58 -20.3338 -26.9546 0.9415 H 1 <0> 0.0608 94 H59 -20.3508 -26.9450 -0.8384 H 1 <0> 0.0608 95 H60 -19.2926 -29.1874 -0.8605 H 1 <0> 0.0610 96 H61 -19.2756 -29.1970 0.9193 H 1 <0> 0.0610 97 H62 -21.7484 -29.0140 0.9439 H 1 <0> 0.0625 98 H63 -21.7654 -29.0044 -0.8359 H 1 <0> 0.0626 99 H64 -20.7073 -31.2469 -0.8581 H 1 <0> 0.0633 100 H65 -20.6903 -31.2564 0.9218 H 1 <0> 0.0633 101 H66 -23.1630 -31.0734 0.9464 H 1 <0> 0.0690 102 H67 -23.1800 -31.0638 -0.8335 H 1 <0> 0.0690 103 H68 -22.1219 -33.3063 -0.8556 H 1 <0> 0.0448 104 H69 -22.1049 -33.3158 0.9242 H 1 <0> 0.0448 105 H70 -24.0360 -34.4143 0.0467 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 39 1 7 2 40 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 45 1 16 5 46 1 17 6 7 1 18 6 47 1 19 6 48 1 20 7 8 1 21 7 49 1 22 7 50 1 23 8 9 1 24 8 51 1 25 8 52 1 26 9 10 1 27 9 53 1 28 9 54 1 29 10 11 1 30 10 55 1 31 10 56 1 32 11 12 1 33 11 57 1 34 11 58 1 35 12 13 1 36 12 59 1 37 12 60 1 38 13 14 1 39 13 61 1 40 13 62 1 41 14 15 1 42 14 63 1 43 14 64 1 44 15 16 1 45 15 65 1 46 15 66 1 47 16 17 1 48 16 67 1 49 16 68 1 50 17 18 1 51 17 69 1 52 17 70 1 53 18 19 1 54 18 71 1 55 18 72 1 56 19 20 1 57 19 73 1 58 19 74 1 59 20 21 1 60 20 75 1 61 20 76 1 62 21 22 1 63 21 77 1 64 21 78 1 65 22 23 1 66 22 79 1 67 22 80 1 68 23 24 1 69 23 81 1 70 23 82 1 71 24 25 1 72 24 83 1 73 24 84 1 74 25 26 1 75 25 85 1 76 25 86 1 77 26 27 1 78 26 87 1 79 26 88 1 80 27 28 1 81 27 89 1 82 27 90 1 83 28 29 1 84 28 91 1 85 28 92 1 86 29 30 1 87 29 93 1 88 29 94 1 89 30 31 1 90 30 95 1 91 30 96 1 92 31 32 1 93 31 97 1 94 31 98 1 95 32 33 1 96 32 99 1 97 32 100 1 98 33 34 1 99 33 101 1 100 33 102 1 101 34 35 1 102 34 103 1 103 34 104 1 104 35 105 1 @MOLECULE ZINC00388262 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0260 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3143 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1022 4 C3 -2.3743 0.0994 0.0195 C.ar 1 <0> -0.1892 5 C4 -3.5965 -0.5465 0.0272 C.ar 1 <0> 0.0132 6 C5 -3.6519 -1.9279 0.0261 C.ar 1 <0> -0.1376 7 C6 -2.4852 -2.6694 0.0172 C.ar 1 <0> -0.1042 8 C7 -1.2569 -2.0283 0.0032 C.ar 1 <0> 0.0446 9 O2 -0.1083 -2.7563 -0.0116 O.3 1 <0> -0.4880 10 C8 -4.8714 0.2570 0.0374 C.3 1 <0> -0.1608 11 C9 -5.3064 0.5269 -1.3800 C.2 1 <0> 0.4967 12 O3 -4.6427 0.1058 -2.3120 O.co2 1 <0> -0.6849 13 O4 -6.3221 1.1663 -1.5947 O.co2 1 <0> -0.7009 14 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0950 15 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0571 16 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0521 17 H4 -2.3338 1.1787 0.0211 H 1 <0> 0.1253 18 H5 -4.6086 -2.4288 0.0325 H 1 <0> 0.1222 19 H6 -2.5312 -3.7485 0.0167 H 1 <0> 0.1286 20 H7 0.2323 -2.9716 0.8674 H 1 <0> 0.3737 21 H8 -5.6496 -0.3029 0.5559 H 1 <0> 0.0731 22 H9 -4.7006 1.2029 0.5514 H 1 <0> 0.0699 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 1 19 10 21 1 20 10 22 1 21 11 12 2 22 11 13 1 @MOLECULE ZINC00388241 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0245 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3111 3 C2 0.6058 -0.6071 -1.0557 C.ar 1 <0> 0.2037 4 C3 1.1723 0.1615 -2.0613 C.ar 1 <0> -0.2785 5 C4 1.7884 -0.4538 -3.1407 C.ar 1 <0> 0.2037 6 C5 1.8382 -1.8378 -3.2141 C.ar 1 <0> -0.2785 7 C6 1.2725 -2.6063 -2.2079 C.ar 1 <0> 0.2037 8 C7 0.6602 -1.9910 -1.1265 C.ar 1 <0> -0.2785 9 O2 1.3209 -3.9625 -2.2801 O.3 1 <0> -0.3111 10 C8 0.7181 -4.6911 -1.2088 C.3 1 <0> 0.0245 11 O3 2.3428 0.2993 -4.1266 O.3 1 <0> -0.3110 12 C9 2.9607 -0.4009 -5.2082 C.3 1 <0> 0.0245 13 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0597 14 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0597 15 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1032 16 H4 1.1335 1.2393 -2.0042 H 1 <0> 0.1388 17 H5 2.3174 -2.3170 -4.0550 H 1 <0> 0.1388 18 H6 0.2229 -2.5895 -0.3410 H 1 <0> 0.1388 19 H7 1.2081 -4.4301 -0.2708 H 1 <0> 0.0597 20 H8 -0.3406 -4.4387 -1.1482 H 1 <0> 0.0596 21 H9 0.8268 -5.7604 -1.3903 H 1 <0> 0.1032 22 H10 3.7698 -1.0220 -4.8240 H 1 <0> 0.0597 23 H11 2.2216 -1.0318 -5.7021 H 1 <0> 0.0596 24 H12 3.3619 0.3168 -5.9237 H 1 <0> 0.1032 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 9 1 16 8 18 1 17 9 10 1 18 10 19 1 19 10 20 1 20 10 21 1 21 11 12 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE ZINC08219063 83 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1825 -1.3226 0.7701 C.3 1 <0> -0.1542 2 C2 2.9763 -2.8375 0.7122 C.3 1 <0> -0.1262 3 C3 1.4782 -3.1486 0.7118 C.3 1 <0> -0.1212 4 C4 1.2719 -4.6635 0.6539 C.3 1 <0> -0.1213 5 C5 -0.2261 -4.9746 0.6535 C.3 1 <0> -0.1205 6 C6 -0.4324 -6.4895 0.5956 C.3 1 <0> -0.1208 7 C7 -1.9304 -6.8006 0.5952 C.3 1 <0> -0.1204 8 C8 -2.1367 -8.3155 0.5373 C.3 1 <0> -0.1209 9 C9 -3.6348 -8.6266 0.5369 C.3 1 <0> -0.1202 10 C10 -3.8410 -10.1415 0.4790 C.3 1 <0> -0.1212 11 C11 -5.3391 -10.4526 0.4786 C.3 1 <0> -0.1199 12 C12 -5.5454 -11.9675 0.4207 C.3 1 <0> -0.1207 13 C13 -7.0434 -12.2786 0.4203 C.3 1 <0> -0.1194 14 C14 -7.2497 -13.7935 0.3624 C.3 1 <0> -0.1107 15 C15 -8.7477 -14.1046 0.3620 C.3 1 <0> -0.1124 16 C16 -8.9509 -15.5967 0.3050 C.2 1 <0> 0.4573 17 O1 -7.9956 -16.3355 0.2684 O.2 1 <0> -0.5056 18 O2 -10.1932 -16.1050 0.2948 O.3 1 <0> -0.3425 19 C17 -10.3115 -17.5280 0.2398 C.3 1 <0> 0.0316 20 C18 -11.7912 -17.9170 0.2362 C.3 1 <0> 0.1091 21 H1 -12.2991 -17.4067 -0.5822 H 1 <0> 0.1153 22 C19 -11.9203 -19.4304 0.0520 C.3 1 <0> 0.1093 23 O3 -13.3008 -19.7796 -0.0681 O.3 1 <0> -0.7535 24 P1 -13.8075 -21.2938 -0.2741 P.3 1 <0> 2.2149 25 O4 -13.1100 -21.9067 -1.5090 O.2 1 <0> -1.0899 26 O5 -13.4614 -22.1278 0.9795 O.3 1 <0> -1.0839 27 O6 -15.4016 -21.3003 -0.4998 O.3 1 <0> -0.7608 28 C20 -16.1382 -22.4836 -0.8148 C.3 1 <0> 0.0998 29 C21 -17.6212 -22.1371 -0.9617 C.3 1 <0> -0.0076 30 N1 -17.8087 -21.2759 -2.1369 N.4 1 <0> -0.2679 31 C22 -17.2283 -21.9271 -3.3189 C.3 1 <0> -0.0564 32 C23 -19.2440 -21.0524 -2.3562 C.3 1 <0> -0.0427 33 C24 -17.1414 -19.9869 -1.9108 C.3 1 <0> -0.0413 34 O7 -12.3870 -17.5359 1.4780 O.3 1 <0> -0.5457 35 H2 4.2498 -1.1010 0.7704 H 1 <0> 0.0534 36 H3 2.7154 -0.8588 -0.0987 H 1 <0> 0.0532 37 H4 2.7294 -0.9287 1.6799 H 1 <0> 0.0533 38 H5 3.4294 -3.2314 -0.1976 H 1 <0> 0.0603 39 H6 3.4434 -3.3013 1.5810 H 1 <0> 0.0603 40 H7 1.0251 -2.7547 1.6216 H 1 <0> 0.0605 41 H8 1.0111 -2.6848 -0.1570 H 1 <0> 0.0604 42 H9 1.7250 -5.0574 -0.2559 H 1 <0> 0.0605 43 H10 1.7391 -5.1273 1.5227 H 1 <0> 0.0605 44 H11 -0.6792 -4.5807 1.5633 H 1 <0> 0.0603 45 H12 -0.6933 -4.5108 -0.2153 H 1 <0> 0.0603 46 H13 0.0207 -6.8834 -0.3142 H 1 <0> 0.0604 47 H14 0.0348 -6.9533 1.4644 H 1 <0> 0.0605 48 H15 -2.3835 -6.4067 1.5050 H 1 <0> 0.0602 49 H16 -2.3976 -6.3368 -0.2736 H 1 <0> 0.0602 50 H17 -1.6836 -8.7094 -0.3725 H 1 <0> 0.0604 51 H18 -1.6696 -8.7793 1.4061 H 1 <0> 0.0605 52 H19 -4.0879 -8.2327 1.4467 H 1 <0> 0.0603 53 H20 -4.1019 -8.1628 -0.3319 H 1 <0> 0.0601 54 H21 -3.3879 -10.5354 -0.4308 H 1 <0> 0.0607 55 H22 -3.3739 -10.6053 1.3478 H 1 <0> 0.0609 56 H23 -5.7922 -10.0587 1.3884 H 1 <0> 0.0610 57 H24 -5.8063 -9.9888 -0.3902 H 1 <0> 0.0607 58 H25 -5.0923 -12.3614 -0.4891 H 1 <0> 0.0626 59 H26 -5.0782 -12.4313 1.2895 H 1 <0> 0.0628 60 H27 -7.4965 -11.8847 1.3301 H 1 <0> 0.0647 61 H28 -7.5106 -11.8148 -0.4485 H 1 <0> 0.0643 62 H29 -6.7966 -14.1874 -0.5473 H 1 <0> 0.0721 63 H30 -6.7825 -14.2573 1.2312 H 1 <0> 0.0724 64 H31 -9.2009 -13.7107 1.2718 H 1 <0> 0.1067 65 H32 -9.2149 -13.6408 -0.5068 H 1 <0> 0.1058 66 H33 -9.8366 -17.8972 -0.6691 H 1 <0> 0.0823 67 H34 -9.8225 -17.9671 1.1094 H 1 <0> 0.0769 68 H35 -11.3891 -19.7331 -0.8504 H 1 <0> 0.0694 69 H36 -11.4904 -19.9394 0.9146 H 1 <0> 0.0638 70 H37 -15.7687 -22.9033 -1.7504 H 1 <0> 0.0819 71 H38 -16.0131 -23.2132 -0.0147 H 1 <0> 0.1011 72 H39 -18.1977 -23.0536 -1.0872 H 1 <0> 0.1372 73 H40 -17.9620 -21.6129 -0.0689 H 1 <0> 0.1351 74 H41 -17.7235 -22.8835 -3.4866 H 1 <0> 0.1198 75 H42 -17.3675 -21.2880 -4.1909 H 1 <0> 0.1199 76 H43 -16.1634 -22.0929 -3.1561 H 1 <0> 0.1310 77 H44 -19.6746 -20.5692 -1.4792 H 1 <0> 0.1181 78 H45 -19.3831 -20.4133 -3.2282 H 1 <0> 0.1178 79 H46 -19.7391 -22.0088 -2.5240 H 1 <0> 0.1173 80 H47 -16.0609 -20.1264 -1.9438 H 1 <0> 0.1353 81 H48 -17.4405 -19.2819 -2.6865 H 1 <0> 0.1083 82 H49 -17.4276 -19.5959 -0.9345 H 1 <0> 0.1195 83 H50 -11.9842 -17.9529 2.2519 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 6 1 15 5 44 1 16 5 45 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 48 1 22 7 49 1 23 8 9 1 24 8 50 1 25 8 51 1 26 9 10 1 27 9 52 1 28 9 53 1 29 10 11 1 30 10 54 1 31 10 55 1 32 11 12 1 33 11 56 1 34 11 57 1 35 12 13 1 36 12 58 1 37 12 59 1 38 13 14 1 39 13 60 1 40 13 61 1 41 14 15 1 42 14 62 1 43 14 63 1 44 15 16 1 45 15 64 1 46 15 65 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 66 1 52 19 67 1 53 20 21 1 54 20 22 1 55 20 34 1 56 22 23 1 57 22 68 1 58 22 69 1 59 23 24 1 60 24 25 2 61 24 26 1 62 24 27 1 63 27 28 1 64 28 29 1 65 28 70 1 66 28 71 1 67 29 30 1 68 29 72 1 69 29 73 1 70 30 31 1 71 30 32 1 72 30 33 1 73 31 74 1 74 31 75 1 75 31 76 1 76 32 77 1 77 32 78 1 78 32 79 1 79 33 80 1 80 33 81 1 81 33 82 1 82 34 83 1 @MOLECULE ZINC03878253 18 18 0 0 0 SMALL USER_CHARGES 2-amino-5-nitro-benzoic acid @ATOM 1 C1 4.7750 -0.6743 -0.0341 C.ar 1 <0> -0.0036 2 C2 4.8371 0.7007 -0.1329 C.ar 1 <0> -0.2242 3 C3 3.6688 1.4522 -0.1310 C.ar 1 <0> 0.3008 4 C4 2.4267 0.8048 -0.0285 C.ar 1 <0> -0.2045 5 C5 2.3814 -0.5882 0.0757 C.ar 1 <0> 0.0385 6 C6 3.5509 -1.3162 0.0672 C.ar 1 <0> -0.1325 7 N1 3.5002 -2.7918 0.1725 N.pl3 1 <0> 0.0502 8 O1 4.5323 -3.4384 0.1700 O.2 1 <0> -0.1986 9 O2 2.4262 -3.3594 0.2616 O.3 1 <0> -0.1837 10 C7 1.1800 1.5893 -0.0247 C.2 1 <0> 0.5056 11 O3 1.2263 2.8035 -0.0068 O.co2 1 <0> -0.6309 12 N2 3.7287 2.8358 -0.2293 N.pl3 1 <0> -0.8340 13 H1 5.6862 -1.2539 -0.0353 H 1 <0> 0.1437 14 H2 5.7951 1.1931 -0.2114 H 1 <0> 0.1378 15 H3 1.4306 -1.0934 0.1594 H 1 <0> 0.1578 16 H4 2.9190 3.3634 -0.1466 H 1 <0> 0.4247 17 H5 4.5803 3.2748 -0.3808 H 1 <0> 0.3881 18 O4 -0.0118 0.9605 -0.0411 O.co2 1 <0> -0.7352 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 18 1 17 12 16 1 18 12 17 1 @MOLECULE ZINC01530296 27 26 0 0 0 SMALL USER_CHARGES 2-(3-carboxypropanoylamino)pentanedioic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0830 2 C2 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1540 3 C3 -0.7691 1.4573 3.7432 C.2 1 <0> 0.4638 4 O1 -1.7075 2.2124 3.6477 O.co2 1 <0> -0.6426 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1004 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0810 7 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4650 8 O2 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6370 9 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.7005 10 C6 2.3184 0.9327 -0.6846 C.2 1 <0> 0.5135 11 O3 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5627 12 C7 3.7322 1.4544 -0.6953 C.3 1 <0> -0.1151 13 C8 4.6117 0.5268 -1.5361 C.3 1 <0> -0.1365 14 C9 6.0255 1.0484 -1.5468 C.2 1 <0> 0.4647 15 O4 6.3014 2.0584 -0.9438 O.co2 1 <0> -0.6457 16 H2 -0.6662 2.6662 1.3180 H 1 <0> 0.0553 17 H3 -1.7755 1.2768 1.2315 H 1 <0> 0.0789 18 H4 -0.1264 -0.1157 2.4522 H 1 <0> 0.0596 19 H5 0.9829 1.2737 2.5386 H 1 <0> 0.0621 20 H6 1.5832 2.4038 0.4817 H 1 <0> 0.3911 21 H7 3.7466 2.4563 -1.1244 H 1 <0> 0.0859 22 H8 4.1138 1.4906 0.3251 H 1 <0> 0.0838 23 H9 4.5973 -0.4751 -1.1070 H 1 <0> 0.0676 24 H10 4.2301 0.4905 -2.5565 H 1 <0> 0.0691 25 O5 -0.3549 1.0513 4.9537 O.co2 1 <0> -0.7941 26 O6 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7813 27 O7 6.9783 0.3909 -2.2262 O.co2 1 <0> -0.7891 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 2 9 3 25 1 10 5 6 1 11 5 7 1 12 5 9 1 13 7 8 2 14 7 26 1 15 9 10 am 16 9 20 1 17 10 11 2 18 10 12 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 14 1 23 13 23 1 24 13 24 1 25 14 15 2 26 14 27 1 @MOLECULE ZINC08214423 83 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2144 -1.2856 0.9148 C.3 1 <0> -0.1542 2 C2 3.0076 -2.8012 0.8785 C.3 1 <0> -0.1262 3 C3 1.5096 -3.1109 0.8471 C.3 1 <0> -0.1212 4 C4 1.3028 -4.6264 0.8109 C.3 1 <0> -0.1213 5 C5 -0.1952 -4.9361 0.7795 C.3 1 <0> -0.1205 6 C6 -0.4020 -6.4516 0.7432 C.3 1 <0> -0.1208 7 C7 -1.9000 -6.7614 0.7119 C.3 1 <0> -0.1204 8 C8 -2.1068 -8.2769 0.6756 C.3 1 <0> -0.1209 9 C9 -3.6048 -8.5866 0.6442 C.3 1 <0> -0.1202 10 C10 -3.8116 -10.1021 0.6080 C.3 1 <0> -0.1212 11 C11 -5.3096 -10.4118 0.5766 C.3 1 <0> -0.1199 12 C12 -5.5164 -11.9274 0.5403 C.3 1 <0> -0.1207 13 C13 -7.0143 -12.2371 0.5089 C.3 1 <0> -0.1194 14 C14 -7.2211 -13.7526 0.4727 C.3 1 <0> -0.1107 15 C15 -8.7191 -14.0623 0.4413 C.3 1 <0> -0.1124 16 C16 -8.9228 -15.5551 0.4056 C.2 1 <0> 0.4574 17 O1 -7.9679 -16.2953 0.4052 O.2 1 <0> -0.5056 18 O2 -10.1652 -16.0623 0.3741 O.3 1 <0> -0.3424 19 C17 -10.2840 -17.4860 0.3413 C.3 1 <0> 0.0319 20 C18 -11.7637 -17.8737 0.3085 C.3 1 <0> 0.1085 21 H1 -12.2785 -17.4139 1.1521 H 1 <0> 0.1176 22 C19 -11.8943 -19.3954 0.3991 C.3 1 <0> 0.1097 23 O3 -13.2758 -19.7506 0.4859 O.3 1 <0> -0.7535 24 P1 -13.7842 -21.2743 0.5949 P.3 1 <0> 2.2150 25 O4 -13.2130 -22.0935 -0.5839 O.2 1 <0> -1.0897 26 O5 -13.2996 -21.8847 1.9290 O.3 1 <0> -1.0842 27 O6 -15.3930 -21.3082 0.5423 O.3 1 <0> -0.7608 28 C20 -16.1453 -22.5228 0.5124 C.3 1 <0> 0.0998 29 C21 -17.6393 -22.1964 0.4650 C.3 1 <0> -0.0075 30 N1 -17.9583 -21.5468 -0.8133 N.4 1 <0> -0.2679 31 C22 -17.4975 -22.3939 -1.9215 C.3 1 <0> -0.0563 32 C23 -19.4110 -21.3542 -0.9156 C.3 1 <0> -0.0428 33 C24 -17.2855 -20.2427 -0.8813 C.3 1 <0> -0.0410 34 O7 -12.3487 -17.4173 -0.9127 O.3 1 <0> -0.5464 35 H2 4.2816 -1.0650 0.9371 H 1 <0> 0.0534 36 H3 2.7691 -0.8368 0.0269 H 1 <0> 0.0532 37 H4 2.7398 -0.8754 1.8062 H 1 <0> 0.0533 38 H5 3.4822 -3.2114 -0.0129 H 1 <0> 0.0603 39 H6 3.4529 -3.2500 1.7664 H 1 <0> 0.0603 40 H7 1.0350 -2.7006 1.7385 H 1 <0> 0.0605 41 H8 1.0643 -2.6621 -0.0408 H 1 <0> 0.0605 42 H9 1.7774 -5.0366 -0.0805 H 1 <0> 0.0605 43 H10 1.7481 -5.0752 1.6988 H 1 <0> 0.0605 44 H11 -0.6697 -4.5259 1.6709 H 1 <0> 0.0603 45 H12 -0.6405 -4.4873 -0.1084 H 1 <0> 0.0603 46 H13 0.0726 -6.8619 -0.1482 H 1 <0> 0.0604 47 H14 0.0433 -6.9005 1.6311 H 1 <0> 0.0604 48 H15 -2.3745 -6.3511 1.6033 H 1 <0> 0.0602 49 H16 -2.3453 -6.3125 -0.1761 H 1 <0> 0.0602 50 H17 -1.6322 -8.6871 -0.2158 H 1 <0> 0.0604 51 H18 -1.6615 -8.7257 1.5635 H 1 <0> 0.0605 52 H19 -4.0793 -8.1764 1.5356 H 1 <0> 0.0602 53 H20 -4.0500 -8.1378 -0.2437 H 1 <0> 0.0602 54 H21 -3.3370 -10.5124 -0.2834 H 1 <0> 0.0607 55 H22 -3.3663 -10.5509 1.4959 H 1 <0> 0.0608 56 H23 -5.7841 -10.0016 1.4680 H 1 <0> 0.0609 57 H24 -5.7548 -9.9630 -0.3113 H 1 <0> 0.0608 58 H25 -5.0418 -12.3376 -0.3511 H 1 <0> 0.0626 59 H26 -5.0711 -12.3762 1.4282 H 1 <0> 0.0627 60 H27 -7.4889 -11.8268 1.4003 H 1 <0> 0.0646 61 H28 -7.4596 -11.7883 -0.3790 H 1 <0> 0.0644 62 H29 -6.7466 -14.1628 -0.4187 H 1 <0> 0.0721 63 H30 -6.7759 -14.2014 1.3606 H 1 <0> 0.0724 64 H31 -9.1937 -13.6521 1.3327 H 1 <0> 0.1062 65 H32 -9.1644 -13.6135 -0.4466 H 1 <0> 0.1063 66 H33 -9.7875 -17.8716 -0.5492 H 1 <0> 0.0763 67 H34 -9.8168 -17.9102 1.2301 H 1 <0> 0.0832 68 H35 -11.4571 -19.8512 -0.4892 H 1 <0> 0.0648 69 H36 -11.3709 -19.7528 1.2859 H 1 <0> 0.0687 70 H37 -15.8710 -23.0984 -0.3717 H 1 <0> 0.0820 71 H38 -15.9290 -23.1062 1.4073 H 1 <0> 0.1010 72 H39 -18.2155 -23.1169 0.5586 H 1 <0> 0.1372 73 H40 -17.8908 -21.5253 1.2863 H 1 <0> 0.1348 74 H41 -17.9967 -23.3615 -1.8710 H 1 <0> 0.1197 75 H42 -17.7342 -21.9119 -2.8700 H 1 <0> 0.1200 76 H43 -16.4195 -22.5368 -1.8456 H 1 <0> 0.1310 77 H44 -19.7530 -20.7256 -0.0934 H 1 <0> 0.1179 78 H45 -19.6478 -20.8722 -1.8642 H 1 <0> 0.1179 79 H46 -19.9103 -22.3218 -0.8652 H 1 <0> 0.1172 80 H47 -16.2128 -20.3932 -1.0032 H 1 <0> 0.1360 81 H48 -17.6720 -19.6782 -1.7299 H 1 <0> 0.1085 82 H49 -17.4724 -19.6890 0.0388 H 1 <0> 0.1190 83 H50 -11.9393 -17.7866 -1.7071 H 1 <0> 0.3731 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 6 1 15 5 44 1 16 5 45 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 48 1 22 7 49 1 23 8 9 1 24 8 50 1 25 8 51 1 26 9 10 1 27 9 52 1 28 9 53 1 29 10 11 1 30 10 54 1 31 10 55 1 32 11 12 1 33 11 56 1 34 11 57 1 35 12 13 1 36 12 58 1 37 12 59 1 38 13 14 1 39 13 60 1 40 13 61 1 41 14 15 1 42 14 62 1 43 14 63 1 44 15 16 1 45 15 64 1 46 15 65 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 66 1 52 19 67 1 53 20 21 1 54 20 22 1 55 20 34 1 56 22 23 1 57 22 68 1 58 22 69 1 59 23 24 1 60 24 25 2 61 24 26 1 62 24 27 1 63 27 28 1 64 28 29 1 65 28 70 1 66 28 71 1 67 29 30 1 68 29 72 1 69 29 73 1 70 30 31 1 71 30 32 1 72 30 33 1 73 31 74 1 74 31 75 1 75 31 76 1 76 32 77 1 77 32 78 1 78 32 79 1 79 33 80 1 80 33 81 1 81 33 82 1 82 34 83 1 @MOLECULE ZINC00388198 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0826 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1415 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1336 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1406 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0878 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1588 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1351 8 H1 -2.0858 -0.1567 -0.4125 H 1 <0> 0.1327 9 C8 -1.6533 -1.1503 1.4493 C.3 1 <0> -0.0422 10 N1 -2.9161 -1.9008 1.4578 N.4 1 <0> -0.6334 11 O1 -1.1467 -1.9619 -0.7699 O.3 1 <0> -0.5484 12 O2 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4953 13 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1328 14 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1393 15 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1387 16 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1274 17 H6 -0.8609 -1.7677 1.8725 H 1 <0> 0.1384 18 H7 -1.7652 -0.2442 2.0448 H 1 <0> 0.1467 19 H8 -3.6496 -1.3294 1.0661 H 1 <0> 0.4370 20 H9 -2.8126 -2.7396 0.9066 H 1 <0> 0.4388 21 H10 -0.4572 -2.5599 -0.4504 H 1 <0> 0.3890 22 H11 3.8951 2.3001 0.8601 H 1 <0> 0.4014 23 H12 -3.1535 -2.1490 2.4066 H 1 <0> 0.4395 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 23 1 22 11 21 1 23 12 22 1 @MOLECULE ZINC00388193 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1175 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1639 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0523 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0608 5 C4 2.2100 -0.0858 1.1685 C.3 1 <0> -0.1825 6 C5 2.9389 -0.5850 2.3894 C.2 1 <0> 0.4891 7 O1 2.3398 -1.2218 3.2392 O.co2 1 <0> -0.6961 8 O2 4.1277 -0.3521 2.5274 O.co2 1 <0> -0.7265 9 C6 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4966 10 O3 -2.1751 -0.2365 -0.8929 O.co2 1 <0> -0.7213 11 O4 -1.7922 -1.2369 0.9270 O.co2 1 <0> -0.6955 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0399 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0437 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0401 15 H5 0.2852 -0.0874 2.1360 H 1 <0> 0.0511 16 H6 0.6803 -1.5984 1.2822 H 1 <0> 0.0543 17 H7 2.6669 -0.5093 0.2741 H 1 <0> 0.0462 18 H8 2.2717 1.0017 1.1279 H 1 <0> 0.0506 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 15 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 7 2 15 6 8 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC00517261 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3589 0.6470 0.7586 C.3 1 <0> 0.0223 2 O1 1.5806 -0.5228 0.4979 O.3 1 <0> -0.3046 3 C2 1.4050 -0.8698 -0.8053 C.ar 1 <0> 0.0999 4 C3 1.9734 -0.1054 -1.8063 C.ar 1 <0> -0.1620 5 C4 1.7913 -0.4653 -3.1446 C.ar 1 <0> -0.0203 6 C5 1.0351 -1.5966 -3.4638 C.ar 1 <0> -0.0846 7 C6 0.4712 -2.3541 -2.4598 C.ar 1 <0> -0.1098 8 C7 0.6567 -1.9995 -1.1308 C.ar 1 <0> 0.0974 9 O2 0.1029 -2.7528 -0.1448 O.3 1 <0> -0.4841 10 C8 2.3950 0.3469 -4.2171 C.2 1 <0> 0.1312 11 C9 3.0776 -0.2846 -5.2130 C.2 1 <0> -0.0399 12 C10 3.6640 0.4829 -6.2526 C.2 1 <0> 0.4007 13 O3 4.2823 -0.0479 -7.1614 O.2 1 <0> -0.4475 14 C11 3.4970 1.9438 -6.1925 C.ar 1 <0> -0.2690 15 C12 4.0422 2.7786 -7.1770 C.ar 1 <0> 0.2248 16 C13 3.8632 4.1461 -7.0855 C.ar 1 <0> -0.2084 17 C14 3.1468 4.6876 -6.0232 C.ar 1 <0> 0.1999 18 C15 2.6052 3.8681 -5.0455 C.ar 1 <0> -0.1864 19 C16 2.7735 2.4937 -5.1200 C.ar 1 <0> 0.1873 20 O4 2.2470 1.6822 -4.1790 O.3 1 <0> -0.1984 21 O5 2.9770 6.0321 -5.9430 O.3 1 <0> -0.4869 22 O6 4.7412 2.2485 -8.2125 O.3 1 <0> -0.4726 23 O7 3.1964 -1.6403 -5.2106 O.3 1 <0> -0.4473 24 H1 3.3619 0.5138 0.3533 H 1 <0> 0.0571 25 H2 1.8879 1.5094 0.2868 H 1 <0> 0.0576 26 H3 2.4205 0.8101 1.8345 H 1 <0> 0.1047 27 H4 2.5567 0.7682 -1.5552 H 1 <0> 0.1392 28 H5 0.8923 -1.8769 -4.4970 H 1 <0> 0.1391 29 H6 -0.1129 -3.2281 -2.7077 H 1 <0> 0.1457 30 H7 -0.7889 -2.4767 0.1073 H 1 <0> 0.3912 31 H8 4.2808 4.7958 -7.8404 H 1 <0> 0.1515 32 H9 2.0512 4.3003 -4.2253 H 1 <0> 0.1549 33 H10 2.1822 6.3554 -6.3888 H 1 <0> 0.4051 34 H11 4.1983 2.0283 -8.9819 H 1 <0> 0.4039 35 H12 3.6982 -1.9925 -5.9584 H 1 <0> 0.4078 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 29 1 16 8 9 1 17 9 30 1 18 10 20 1 19 10 11 2 20 11 12 1 21 11 23 1 22 12 13 2 23 12 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 22 1 28 16 17 ar 29 16 31 1 30 17 18 ar 31 17 21 1 32 18 19 ar 33 18 32 1 34 19 20 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE ZINC00388180 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3567 0.0095 C.ar 1 <0> -0.1183 2 C2 1.1685 2.0906 0.0021 C.ar 1 <0> -0.1137 3 C3 2.3785 1.4679 -0.0132 C.ar 1 <0> -0.1081 4 C4 2.4378 0.0637 -0.0214 C.ar 1 <0> -0.0342 5 C5 1.2328 -0.6827 -0.0134 C.ar 1 <0> -0.0518 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1040 7 C7 1.2920 -2.0865 -0.0210 C.ar 1 <0> -0.1038 8 C8 2.5022 -2.7094 -0.0359 C.ar 1 <0> -0.1145 9 C9 3.6867 -1.9757 -0.0433 C.ar 1 <0> -0.1023 10 C10 3.6681 -0.6146 -0.0367 C.ar 1 <0> -0.0585 11 C11 4.9603 0.1606 -0.0459 C.3 1 <0> -0.1064 12 C12 5.3414 0.5186 1.3675 C.2 1 <0> 0.5156 13 O1 4.6334 0.1777 2.2913 O.2 1 <0> -0.5283 14 N1 6.4691 1.2175 1.6049 N.am 1 <0> -0.8586 15 H1 -0.9634 1.8756 0.0259 H 1 <0> 0.1235 16 H2 1.1258 3.1698 0.0084 H 1 <0> 0.1226 17 H3 3.2883 2.0497 -0.0195 H 1 <0> 0.1209 18 H4 -0.9241 -0.5595 0.0082 H 1 <0> 0.1276 19 H5 0.3820 -2.6682 -0.0147 H 1 <0> 0.1277 20 H6 2.5450 -3.7886 -0.0417 H 1 <0> 0.1249 21 H7 4.6338 -2.4947 -0.0548 H 1 <0> 0.1219 22 H8 5.7467 -0.4491 -0.4909 H 1 <0> 0.1071 23 H9 4.8331 1.0722 -0.6299 H 1 <0> 0.1060 24 H10 7.0354 1.4901 0.8661 H 1 <0> 0.4018 25 H11 6.7144 1.4479 2.5147 H 1 <0> 0.4030 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 18 1 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 21 1 19 10 11 1 20 11 12 1 21 11 22 1 22 11 23 1 23 12 13 2 24 12 14 am 25 14 24 1 26 14 25 1 @MOLECULE ZINC01847640 31 30 0 0 0 SMALL USER_CHARGES 2-acetylamino-5-guanidino-pentanoic acid @ATOM 1 C1 0.5082 3.8734 5.6457 C.3 1 <0> -0.1664 2 C2 0.3725 2.4041 5.3397 C.2 1 <0> 0.5103 3 O1 -0.3763 1.7141 5.9986 O.2 1 <0> -0.5474 4 N1 1.0832 1.8568 4.3337 N.am 1 <0> -0.7070 5 C3 0.9512 0.4284 4.0362 C.3 1 <0> 0.0997 6 H1 -0.0770 0.1136 4.2145 H 1 <0> 0.0907 7 C4 1.3150 0.1768 2.5716 C.3 1 <0> -0.1049 8 C5 0.2979 0.8744 1.6663 C.3 1 <0> -0.1317 9 C6 0.6617 0.6228 0.2017 C.3 1 <0> 0.0900 10 N2 -0.3124 1.2908 -0.6652 N.pl3 1 <0> -0.6914 11 C7 -0.1892 1.2046 -2.0318 C.cat 1 <0> 0.7345 12 N3 -1.1032 1.8315 -2.8452 N.pl3 1 <0> -0.8122 13 C8 1.8788 -0.3579 4.9265 C.2 1 <0> 0.4535 14 O2 2.5782 0.2160 5.7273 O.co2 1 <0> -0.6214 15 H2 1.2201 4.3244 4.9543 H 1 <0> 0.0696 16 H3 -0.4618 4.3585 5.5362 H 1 <0> 0.0868 17 H4 0.8645 4.0002 6.6680 H 1 <0> 0.0932 18 H5 1.6820 2.4087 3.8067 H 1 <0> 0.3901 19 H6 1.3030 -0.8949 2.3732 H 1 <0> 0.0945 20 H7 2.3108 0.5723 2.3715 H 1 <0> 0.0691 21 H8 0.3098 1.9461 1.8647 H 1 <0> 0.0784 22 H9 -0.6979 0.4790 1.8665 H 1 <0> 0.0813 23 H10 0.6497 -0.4490 0.0033 H 1 <0> 0.0957 24 H11 1.6575 1.0182 0.0016 H 1 <0> 0.0933 25 H12 -1.0441 1.7939 -0.2749 H 1 <0> 0.4328 26 H13 0.9659 0.4095 -3.5090 H 1 <0> 0.4480 27 H14 -1.8350 2.3346 -2.4550 H 1 <0> 0.4386 28 H15 -1.0164 1.7707 -3.8094 H 1 <0> 0.4358 29 N4 0.8317 0.5028 -2.5020 N.pl3 1 <0> -0.7973 30 H16 1.4878 0.0528 -1.8529 H 1 <0> 0.4577 31 O3 1.9279 -1.6958 4.8298 O.co2 1 <0> -0.7640 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 13 1 12 7 8 1 13 7 19 1 14 7 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 11 1 22 10 25 1 23 11 12 1 24 11 29 2 25 12 27 1 26 12 28 1 27 13 14 2 28 13 31 1 29 26 29 1 30 29 30 1 @MOLECULE ZINC00388179 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0972 2 C2 1.1658 2.0892 0.0021 C.ar 1 <0> -0.1391 3 C3 2.3878 1.4121 -0.0132 C.ar 1 <0> -0.0911 4 C4 2.4065 0.0159 -0.0209 C.ar 1 <0> -0.1575 5 C5 1.2125 -0.6881 -0.0133 C.ar 1 <0> 0.1879 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2063 7 N1 1.2253 -2.0851 -0.0214 N.pl3 1 <0> -0.8878 8 C7 3.6541 2.1697 -0.0217 C.2 1 <0> 0.5186 9 O1 3.6351 3.3924 -0.0153 O.co2 1 <0> -0.6868 10 O2 4.7224 1.5748 -0.0351 O.co2 1 <0> -0.6889 11 H1 -0.9602 1.9032 0.0260 H 1 <0> 0.1121 12 H2 1.1467 3.1690 0.0078 H 1 <0> 0.1222 13 H3 3.3477 -0.5135 -0.0331 H 1 <0> 0.1227 14 H4 -0.9270 -0.5547 0.0079 H 1 <0> 0.1078 15 H5 2.0698 -2.5623 -0.0323 H 1 <0> 0.3938 16 H6 0.3898 -2.5778 -0.0160 H 1 <0> 0.3896 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 10 1 @MOLECULE ZINC02169795 31 30 0 0 0 SMALL USER_CHARGES 2-acetylamino-5-guanidino-pentanoic acid @ATOM 1 C1 -2.4453 -0.3783 3.1524 C.3 1 <0> -0.1664 2 C2 -1.1229 0.2751 2.8439 C.2 1 <0> 0.5103 3 O1 -0.7469 1.2227 3.5009 O.2 1 <0> -0.5474 4 N1 -0.3582 -0.1934 1.8378 N.am 1 <0> -0.7070 5 C3 0.9274 0.4418 1.5379 C.3 1 <0> 0.0997 6 H1 0.8524 1.5148 1.7145 H 1 <0> 0.0907 7 C4 1.2912 0.1902 0.0733 C.3 1 <0> -0.1049 8 C5 0.2740 0.8879 -0.8320 C.3 1 <0> -0.1317 9 C6 0.6378 0.6362 -2.2966 C.3 1 <0> 0.0900 10 N2 -0.3362 1.3042 -3.1635 N.pl3 1 <0> -0.6914 11 C7 -0.2131 1.2180 -4.5301 C.cat 1 <0> 0.7345 12 N3 -1.1270 1.8449 -5.3435 N.pl3 1 <0> -0.8122 13 C8 1.9951 -0.1403 2.4279 C.2 1 <0> 0.4535 14 O2 1.7113 -0.9979 3.2303 O.co2 1 <0> -0.6214 15 H2 -2.6115 -1.2057 2.4625 H 1 <0> 0.0695 16 H3 -2.4348 -0.7548 4.1753 H 1 <0> 0.0932 17 H4 -3.2463 0.3528 3.0425 H 1 <0> 0.0868 18 H5 -0.6590 -0.9512 1.3124 H 1 <0> 0.3900 19 H6 1.2792 -0.8815 -0.1251 H 1 <0> 0.0692 20 H7 2.2870 0.5857 -0.1268 H 1 <0> 0.0945 21 H8 -0.7219 0.4924 -0.6319 H 1 <0> 0.0784 22 H9 0.2859 1.9595 -0.6336 H 1 <0> 0.0813 23 H10 1.6336 1.0317 -2.4968 H 1 <0> 0.0957 24 H11 0.6258 -0.4356 -2.4950 H 1 <0> 0.0933 25 H12 -1.0680 1.8073 -2.7733 H 1 <0> 0.4328 26 H13 0.9420 0.4229 -6.0073 H 1 <0> 0.4480 27 H14 -1.8589 2.3480 -4.9533 H 1 <0> 0.4386 28 H15 -1.0402 1.7841 -6.3078 H 1 <0> 0.4358 29 N4 0.8078 0.5162 -5.0003 N.pl3 1 <0> -0.7973 30 H16 1.4639 0.0662 -4.3512 H 1 <0> 0.4577 31 O3 3.2614 0.2939 2.3291 O.co2 1 <0> -0.7640 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 13 1 12 7 8 1 13 7 19 1 14 7 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 11 1 22 10 25 1 23 11 12 1 24 11 29 2 25 12 27 1 26 12 28 1 27 13 14 2 28 13 31 1 29 26 29 1 30 29 30 1 @MOLECULE ZINC02168788 22 23 0 0 0 SMALL USER_CHARGES (5R)-5-(4-hydroxyphenyl)imidazolidine-2,4-dione @ATOM 1 C1 -1.3238 3.3803 -2.4033 C.ar 1 <0> -0.0803 2 C2 -1.7952 4.0229 -3.5317 C.ar 1 <0> -0.1440 3 C3 -2.1699 5.3569 -3.4632 C.ar 1 <0> 0.1219 4 C4 -2.0756 6.0406 -2.2597 C.ar 1 <0> -0.1435 5 C5 -1.6090 5.3918 -1.1328 C.ar 1 <0> -0.0721 6 C6 -1.2361 4.0623 -1.2038 C.ar 1 <0> -0.1184 7 C7 -0.7274 3.3570 0.0271 C.3 1 <0> 0.1394 8 H1 -1.0781 3.8599 0.9283 H 1 <0> 0.1403 9 C8 0.7866 3.2836 0.0122 C.2 1 <0> 0.5322 10 O1 1.5648 4.2131 0.0104 O.2 1 <0> -0.4552 11 N1 1.0875 1.9700 0.0023 N.am 1 <0> -0.6796 12 C9 -0.0144 1.2112 0.0087 C.2 1 <0> 0.7039 13 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5368 14 N2 -1.1427 1.9437 0.0176 N.am 1 <0> -0.7187 15 O3 -2.6291 5.9928 -4.5730 O.3 1 <0> -0.4986 16 H2 -1.0275 2.3431 -2.4572 H 1 <0> 0.1266 17 H3 -1.8677 3.4886 -4.4674 H 1 <0> 0.1341 18 H4 -2.3671 7.0790 -2.2037 H 1 <0> 0.1363 19 H5 -1.5350 5.9237 -0.1958 H 1 <0> 0.1359 20 H6 1.9914 1.6181 -0.0078 H 1 <0> 0.4358 21 H7 -2.0524 1.6069 0.0193 H 1 <0> 0.4448 22 H8 -1.9370 6.4193 -5.0966 H 1 <0> 0.3961 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 7 14 1 15 7 9 1 16 9 10 2 17 9 11 am 18 11 12 am 19 11 20 1 20 12 13 2 21 12 14 am 22 14 21 1 23 15 22 1 @MOLECULE ZINC00388166 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3813 0.0096 C.ar 1 <0> -0.1361 2 C2 1.1618 2.0937 0.0022 C.ar 1 <0> -0.0786 3 C3 2.3873 1.4182 -0.0131 C.ar 1 <0> -0.1503 4 C4 2.4060 0.0165 -0.0207 C.ar 1 <0> 0.1164 5 C5 1.2058 -0.6878 -0.0131 C.ar 1 <0> 0.0493 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1388 7 O1 1.2154 -2.0477 -0.0209 O.3 1 <0> -0.4916 8 O2 3.5879 -0.6499 -0.0360 O.3 1 <0> -0.4640 9 C7 3.6495 2.1751 -0.0215 C.2 1 <0> 0.5198 10 O3 3.6292 3.3983 -0.0152 O.co2 1 <0> -0.6895 11 O4 4.7189 1.5812 -0.0349 O.co2 1 <0> -0.6692 12 H1 -0.9609 1.9055 0.0260 H 1 <0> 0.1215 13 H2 1.1404 3.1734 0.0078 H 1 <0> 0.1325 14 H3 -0.9276 -0.5537 0.0079 H 1 <0> 0.1221 15 H4 1.2267 -2.4460 0.8602 H 1 <0> 0.3765 16 H5 3.9393 -0.8478 0.8429 H 1 <0> 0.3799 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 15 1 14 8 16 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC03137564 21 20 0 0 0 SMALL USER_CHARGES 2-acetylamino-4-amino-4-oxo-butanoic acid @ATOM 1 C1 -1.4874 5.2402 2.0896 C.3 1 <0> -0.1630 2 C2 -1.5740 3.7373 2.0189 C.2 1 <0> 0.5168 3 O1 -2.4799 3.1552 2.5768 O.2 1 <0> -0.5569 4 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.6929 5 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1172 6 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0954 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1336 8 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.5135 9 O2 -1.7359 2.2682 -1.0884 O.2 1 <0> -0.5338 10 N2 -0.2884 1.2723 -2.4431 N.am 1 <0> -0.8629 11 C6 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4587 12 O3 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6248 13 H2 -0.6143 5.5804 1.5329 H 1 <0> 0.0679 14 H3 -2.3873 5.6767 1.6563 H 1 <0> 0.0851 15 H4 -1.3981 5.5504 3.1307 H 1 <0> 0.0879 16 H5 0.0799 3.5058 0.8893 H 1 <0> 0.3879 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1172 18 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0926 19 H8 0.5068 0.7259 -2.5426 H 1 <0> 0.3998 20 H9 -0.7576 1.5936 -3.2289 H 1 <0> 0.3949 21 O4 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7669 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 17 1 14 7 18 1 15 8 9 2 16 8 10 am 17 10 19 1 18 10 20 1 19 11 12 2 20 11 21 1 @MOLECULE ZINC03830763 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5222 0.0104 C.3 1 <0> -0.1338 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0499 3 C3 -1.4025 -0.5602 0.0577 C.3 1 <0> -0.1013 4 C4 -2.0134 -0.2333 1.4262 C.3 1 <0> -0.1071 5 C5 -1.1834 -0.8132 2.5676 C.3 1 <0> -0.0379 6 H1 -1.1938 -1.9069 2.4781 H 1 <0> 0.0763 7 C6 -1.8095 -0.4395 3.8868 C.ar 1 <0> -0.0780 8 C7 -3.0343 -1.0196 4.1986 C.ar 1 <0> -0.1012 9 C8 -3.6666 -0.7316 5.3887 C.ar 1 <0> -0.1476 10 C9 -3.0766 0.1466 6.2864 C.ar 1 <0> 0.1029 11 C10 -1.8574 0.7248 5.9767 C.ar 1 <0> -0.1473 12 C11 -1.2233 0.4314 4.7777 C.ar 1 <0> -0.0572 13 C12 0.1014 1.0976 4.5025 C.3 1 <0> -0.0855 14 C13 0.3637 1.0994 2.9901 C.3 1 <0> -0.1138 15 C14 0.2728 -0.3421 2.5082 C.3 1 <0> -0.0612 16 H2 0.8397 -0.9632 3.2340 H 1 <0> 0.0663 17 C15 0.8335 -0.6080 1.1508 C.3 1 <0> -0.0781 18 H3 0.8433 -1.7140 1.0086 H 1 <0> 0.0659 19 C16 2.2442 -0.1142 0.8151 C.3 1 <0> -0.1116 20 C17 2.3061 -0.3052 -0.7281 C.3 1 <0> -0.1573 21 C18 0.8401 -0.4484 -1.2124 C.3 1 <0> 0.1028 22 H4 0.6131 -1.4803 -1.4590 H 1 <0> 0.0584 23 O1 0.5889 0.4165 -2.3173 O.3 1 <0> -0.5569 24 O2 -3.6909 0.4377 7.4629 O.3 1 <0> -0.5000 25 H5 1.0035 1.8992 0.0460 H 1 <0> 0.0546 26 H6 -0.5081 1.8839 -0.8939 H 1 <0> 0.0628 27 H7 -0.5661 1.8733 0.8851 H 1 <0> 0.0573 28 H8 -2.0113 -0.1121 -0.7322 H 1 <0> 0.0684 29 H9 -1.3786 -1.6441 -0.0842 H 1 <0> 0.0609 30 H10 -2.1048 0.8416 1.5511 H 1 <0> 0.0672 31 H11 -3.0166 -0.6692 1.4708 H 1 <0> 0.0610 32 H12 -3.4935 -1.7042 3.5005 H 1 <0> 0.1247 33 H13 -4.6174 -1.1880 5.6230 H 1 <0> 0.1274 34 H14 -1.3976 1.4101 6.6735 H 1 <0> 0.1266 35 H15 0.0731 2.1234 4.8606 H 1 <0> 0.0766 36 H16 0.8955 0.5485 5.0019 H 1 <0> 0.0777 37 H17 -0.4047 1.7144 2.5223 H 1 <0> 0.0740 38 H18 1.3515 1.5089 2.7952 H 1 <0> 0.0724 39 H19 2.3868 0.9258 1.0896 H 1 <0> 0.0735 40 H20 2.9932 -0.7431 1.3025 H 1 <0> 0.0641 41 H21 2.7731 0.5606 -1.1943 H 1 <0> 0.0740 42 H22 2.8660 -1.2097 -0.9669 H 1 <0> 0.0650 43 H23 1.0867 0.1905 -3.1149 H 1 <0> 0.3745 44 H24 -3.4501 -0.1536 8.1892 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 @MOLECULE ZINC03830765 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5288 0.0104 C.3 1 <0> -0.1314 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0501 3 C3 -1.4013 -0.5504 -0.0205 C.3 1 <0> -0.1021 4 C4 -1.8918 -0.8680 1.4070 C.3 1 <0> -0.1061 5 C5 -1.2246 0.0619 2.3975 C.3 1 <0> -0.0479 6 H1 -1.3348 1.0902 2.0559 H 1 <0> 0.0869 7 C6 -1.7977 0.0312 3.7854 C.ar 1 <0> -0.0776 8 C7 -3.1264 -0.3025 3.9706 C.ar 1 <0> -0.1017 9 C8 -3.6664 -0.3408 5.2414 C.ar 1 <0> -0.1470 10 C9 -2.8661 -0.0350 6.3306 C.ar 1 <0> 0.1016 11 C10 -1.5401 0.3133 6.1406 C.ar 1 <0> -0.1487 12 C11 -0.9917 0.3508 4.8647 C.ar 1 <0> -0.0587 13 C12 0.4563 0.7422 4.7404 C.3 1 <0> -0.0823 14 C13 0.9213 0.8656 3.2849 C.3 1 <0> -0.1105 15 C14 0.2693 -0.2691 2.5011 C.3 1 <0> -0.0671 16 H2 0.3551 -1.1826 3.1233 H 1 <0> 0.0665 17 C15 0.8392 -0.5819 1.1595 C.3 1 <0> -0.0709 18 H3 0.8784 -1.6881 1.0452 H 1 <0> 0.0694 19 C16 2.2432 -0.0476 0.8326 C.3 1 <0> -0.1121 20 C17 2.3193 -0.1877 -0.7123 C.3 1 <0> -0.1584 21 C18 0.8675 -0.4213 -1.2073 C.3 1 <0> 0.1014 22 H4 0.6970 -1.4668 -1.4389 H 1 <0> 0.0595 23 O1 0.5747 0.4174 -2.3202 O.3 1 <0> -0.5563 24 O2 -3.3834 -0.0810 7.5868 O.3 1 <0> -0.5012 25 H5 0.9799 1.9069 -0.2083 H 1 <0> 0.0565 26 H6 -0.7167 1.8869 -0.7464 H 1 <0> 0.0590 27 H7 -0.3342 1.8825 0.9920 H 1 <0> 0.0543 28 H8 -2.0756 0.1807 -0.4847 H 1 <0> 0.0672 29 H9 -1.4302 -1.4655 -0.6242 H 1 <0> 0.0615 30 H10 -2.9775 -0.7277 1.4453 H 1 <0> 0.0652 31 H11 -1.6690 -1.9091 1.6536 H 1 <0> 0.0647 32 H12 -3.7562 -0.5265 3.1235 H 1 <0> 0.1280 33 H13 -4.7040 -0.6035 5.3806 H 1 <0> 0.1282 34 H14 -0.9248 0.5619 6.9928 H 1 <0> 0.1254 35 H15 0.6048 1.7020 5.2365 H 1 <0> 0.0763 36 H16 1.0686 -0.0092 5.2419 H 1 <0> 0.0760 37 H17 0.6035 1.8280 2.8826 H 1 <0> 0.0680 38 H18 2.0053 0.7807 3.2410 H 1 <0> 0.0739 39 H19 2.3622 0.9880 1.1372 H 1 <0> 0.0737 40 H20 3.0062 -0.6706 1.3066 H 1 <0> 0.0644 41 H21 2.7274 0.7194 -1.1556 H 1 <0> 0.0738 42 H22 2.9425 -1.0419 -0.9773 H 1 <0> 0.0639 43 H23 1.0849 0.2089 -3.1148 H 1 <0> 0.3747 44 H24 -3.2980 -0.9434 8.0159 H 1 <0> 0.3899 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 @MOLECULE ZINC04096987 57 57 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]-6-oxo-heptanoic acid @ATOM 1 C1 -4.3669 8.9034 4.6047 C.3 1 <0> -0.1537 2 C2 -4.2482 7.3799 4.6796 C.3 1 <0> -0.1261 3 C3 -3.4582 6.8700 3.4725 C.3 1 <0> -0.1204 4 C4 -3.3394 5.3464 3.5474 C.3 1 <0> -0.1180 5 C5 -2.5495 4.8365 2.3404 C.3 1 <0> -0.1445 6 C6 -2.4307 3.3130 2.4153 C.3 1 <0> 0.1342 7 H1 -3.4251 2.8748 2.5005 H 1 <0> 0.1081 8 C7 -1.7608 2.7994 1.1669 C.2 1 <0> -0.1839 9 C8 -0.6888 2.0521 1.2589 C.2 1 <0> -0.1407 10 C9 -0.0188 1.5386 0.0105 C.3 1 <0> -0.0483 11 H2 -0.5205 1.9197 -0.8790 H 1 <0> 0.0990 12 C10 1.4814 1.9274 -0.0017 C.3 1 <0> 0.1113 13 H3 1.9056 1.8671 1.0005 H 1 <0> 0.0756 14 C11 2.0957 0.8468 -0.9259 C.3 1 <0> -0.2108 15 C12 1.3354 -0.4218 -0.5822 C.2 1 <0> 0.3691 16 O1 1.7221 -1.5542 -0.7450 O.2 1 <0> -0.4038 17 C13 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1239 18 H4 -0.1023 -0.3440 0.9366 H 1 <0> 0.1037 19 C14 -1.1400 -0.5377 -0.8651 C.3 1 <0> -0.1505 20 C15 -1.1847 -2.0409 -0.7674 C.2 1 <0> 0.3391 21 O2 -0.3856 -2.6251 -0.0756 O.2 1 <0> -0.4245 22 C16 -2.2266 -2.8151 -1.5329 C.3 1 <0> -0.1593 23 C17 -2.0529 -4.3107 -1.2610 C.3 1 <0> -0.1123 24 C18 -3.1107 -5.0966 -2.0382 C.3 1 <0> -0.0981 25 C19 -2.9369 -6.5922 -1.7662 C.3 1 <0> -0.1582 26 C20 -3.9789 -7.3664 -2.5318 C.2 1 <0> 0.4579 27 O3 -4.7784 -6.7819 -3.2239 O.co2 1 <0> -0.6435 28 O4 1.6636 3.2324 -0.5547 O.3 1 <0> -0.5544 29 O5 -1.6514 2.9515 3.5572 O.3 1 <0> -0.5571 30 H5 -3.3709 9.3461 4.6090 H 1 <0> 0.0527 31 H6 -4.8848 9.1828 3.6872 H 1 <0> 0.0531 32 H7 -4.9297 9.2667 5.4646 H 1 <0> 0.0528 33 H8 -5.2442 6.9371 4.6753 H 1 <0> 0.0608 34 H9 -3.7303 7.1005 5.5971 H 1 <0> 0.0607 35 H10 -2.4622 7.3127 3.4768 H 1 <0> 0.0596 36 H11 -3.9761 7.1494 2.5550 H 1 <0> 0.0601 37 H12 -4.3355 4.9037 3.5432 H 1 <0> 0.0617 38 H13 -2.8216 5.0670 4.4649 H 1 <0> 0.0680 39 H14 -1.5535 5.2793 2.3447 H 1 <0> 0.0661 40 H15 -3.0674 5.1159 1.4229 H 1 <0> 0.0727 41 H16 -2.1645 3.0474 0.1963 H 1 <0> 0.1179 42 H17 -0.2851 1.8041 2.2294 H 1 <0> 0.1201 43 H18 3.0751 0.7671 -0.7403 H 1 <0> 0.0858 44 H19 1.9455 1.1088 -1.9732 H 1 <0> 0.1124 45 H20 -2.0075 -0.1568 -0.5450 H 1 <0> 0.0984 46 H21 -0.9756 -0.2458 -1.9023 H 1 <0> 0.1002 47 H22 -3.1382 -2.5267 -1.2399 H 1 <0> 0.0880 48 H23 -2.1103 -2.6239 -2.5997 H 1 <0> 0.0956 49 H24 -1.0592 -4.6250 -1.5802 H 1 <0> 0.0638 50 H25 -2.1691 -4.5018 -0.1942 H 1 <0> 0.0628 51 H26 -4.1043 -4.7823 -1.7189 H 1 <0> 0.0598 52 H27 -2.9944 -4.9055 -3.1050 H 1 <0> 0.0600 53 H28 -1.9433 -6.9065 -2.0855 H 1 <0> 0.0627 54 H29 -3.0532 -6.7834 -0.6994 H 1 <0> 0.0625 55 H30 2.5859 3.5218 -0.5843 H 1 <0> 0.3814 56 H31 -0.7524 3.3077 3.5486 H 1 <0> 0.3732 57 O6 -4.0187 -8.7053 -2.4448 O.co2 1 <0> -0.7788 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 47 1 44 22 48 1 45 23 24 1 46 23 49 1 47 23 50 1 48 24 25 1 49 24 51 1 50 24 52 1 51 25 26 1 52 25 53 1 53 25 54 1 54 26 27 2 55 26 57 1 56 28 55 1 57 29 56 1 @MOLECULE ZINC01593115 33 32 0 0 0 SMALL USER_CHARGES undecanedioic acid @ATOM 1 C1 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1179 2 C2 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 3 C3 2.7554 5.0768 0.0030 C.3 1 <0> -0.1191 4 C4 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 5 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1577 6 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4578 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6420 8 C7 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1194 9 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1191 10 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.0990 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1576 12 C11 8.7560 11.4714 -0.0199 C.2 1 <0> 0.4578 13 O2 9.6432 10.6513 -0.0328 O.co2 1 <0> -0.6420 14 H1 3.7681 7.4471 -0.8840 H 1 <0> 0.0570 15 H2 3.7851 7.4376 0.8959 H 1 <0> 0.0570 16 H3 4.7244 5.1428 0.8746 H 1 <0> 0.0591 17 H4 4.7074 5.1524 -0.9053 H 1 <0> 0.0591 18 H5 2.2476 5.4646 -0.8801 H 1 <0> 0.0546 19 H6 2.2646 5.4550 0.8998 H 1 <0> 0.0546 20 H7 3.2039 3.1603 0.8785 H 1 <0> 0.0581 21 H8 3.1869 3.1698 -0.9014 H 1 <0> 0.0581 22 H9 0.7271 3.4820 -0.8762 H 1 <0> 0.0608 23 H10 0.7441 3.4725 0.9036 H 1 <0> 0.0608 24 H11 6.2449 7.1254 0.8707 H 1 <0> 0.0591 25 H12 6.2279 7.1350 -0.9091 H 1 <0> 0.0591 26 H13 5.2886 9.4297 -0.8878 H 1 <0> 0.0546 27 H14 5.3056 9.4201 0.8920 H 1 <0> 0.0546 28 H15 7.7653 9.1080 0.8669 H 1 <0> 0.0581 29 H16 7.7483 9.1175 -0.9130 H 1 <0> 0.0580 30 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0609 31 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0609 32 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7840 33 O4 9.0523 12.7806 -0.0157 O.co2 1 <0> -0.7840 @BOND 1 1 2 1 2 1 8 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 2 18 6 32 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 1 23 9 26 1 24 9 27 1 25 10 11 1 26 10 28 1 27 10 29 1 28 11 12 1 29 11 30 1 30 11 31 1 31 12 13 2 32 12 33 1 @MOLECULE ZINC01680036 29 28 0 0 0 SMALL USER_CHARGES 6-acetylamino-2-amino-hexanoic acid @ATOM 1 C1 -6.2527 6.2898 -5.7212 C.3 1 <0> -0.1728 2 C2 -5.9281 5.8217 -4.3260 C.2 1 <0> 0.5101 3 O1 -6.6423 6.1388 -3.3984 O.2 1 <0> -0.5472 4 N1 -4.8442 5.0507 -4.1090 N.am 1 <0> -0.7343 5 C3 -4.5287 4.5955 -2.7527 C.3 1 <0> 0.1156 6 C4 -3.2586 3.7429 -2.7834 C.3 1 <0> -0.1331 7 C5 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.1278 8 C6 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1257 9 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0174 10 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1389 11 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4525 12 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6172 13 H2 -5.5044 5.9082 -6.4158 H 1 <0> 0.0765 14 H3 -7.2371 5.9205 -6.0085 H 1 <0> 0.0962 15 H4 -6.2514 7.3795 -5.7483 H 1 <0> 0.0967 16 H5 -4.2730 4.7971 -4.8508 H 1 <0> 0.4031 17 H6 -5.3566 4.0004 -2.3673 H 1 <0> 0.0661 18 H7 -4.3708 5.4595 -2.1071 H 1 <0> 0.0689 19 H8 -2.4307 4.3381 -3.1687 H 1 <0> 0.0791 20 H9 -3.4165 2.8790 -3.4290 H 1 <0> 0.0744 21 H10 -3.7570 2.6725 -0.9815 H 1 <0> 0.0587 22 H11 -2.7712 4.1316 -0.7213 H 1 <0> 0.0804 23 H12 -0.8311 3.0102 -1.7829 H 1 <0> 0.1129 24 H13 -1.8169 1.5511 -2.0432 H 1 <0> 0.0838 25 H14 -3.2699 1.5281 0.5701 H 1 <0> 0.4188 26 H15 -2.4751 0.2339 -0.1075 H 1 <0> 0.4341 27 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7017 28 N2 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6265 29 H16 -2.1243 0.7012 1.4523 H 1 <0> 0.4369 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 9 1 19 8 23 1 20 8 24 1 21 9 10 1 22 9 11 1 23 9 28 1 24 11 12 2 25 11 27 1 26 25 28 1 27 26 28 1 28 28 29 1 @MOLECULE ZINC40165321 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5390 0.0105 C.3 1 <0> -0.1021 2 C2 1.4884 1.9071 -0.0019 C.3 1 <0> 0.0927 3 H1 1.9087 1.8665 1.0030 H 1 <0> 0.0762 4 C3 2.0751 0.7854 -0.8949 C.3 1 <0> 0.0571 5 N1 1.3027 -0.4200 -0.5430 N.am 1 <0> -0.5626 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0658 7 H2 -0.1121 -0.3819 1.0180 H 1 <0> 0.0791 8 C5 -1.1100 -0.5269 -0.8703 C.2 1 <0> 0.5011 9 O1 -0.9199 -0.6999 -2.0621 O.co2 1 <0> -0.6853 10 O2 -2.1998 -0.7769 -0.3842 O.co2 1 <0> -0.6857 11 C6 1.7195 -1.6925 -0.6962 C.2 1 <0> 0.5167 12 O3 0.9967 -2.6106 -0.3714 O.2 1 <0> -0.5330 13 C7 3.0836 -1.9745 -1.2711 C.3 1 <0> 0.0413 14 H3 3.2843 -1.2808 -2.0876 H 1 <0> 0.1545 15 C8 4.1427 -1.7992 -0.1810 C.3 1 <0> -0.2082 16 C9 5.5148 -1.9605 -0.7830 C.2 1 <0> 0.4913 17 O4 5.6345 -2.1940 -1.9736 O.co2 1 <0> -0.6984 18 O5 6.5052 -1.8575 -0.0794 O.co2 1 <0> -0.6589 19 N2 3.1261 -3.3526 -1.7780 N.4 1 <0> -0.6084 20 O6 1.6969 3.1927 -0.5899 O.3 1 <0> -0.5518 21 H4 -0.4998 1.9132 0.9143 H 1 <0> 0.0861 22 H5 -0.5169 1.9228 -0.8798 H 1 <0> 0.0879 23 H6 1.9388 1.0291 -1.9485 H 1 <0> 0.0875 24 H7 3.1318 0.6372 -0.6725 H 1 <0> 0.0810 25 H8 4.0526 -0.8050 0.2567 H 1 <0> 0.1073 26 H9 3.9950 -2.5518 0.5935 H 1 <0> 0.0909 27 H10 2.4276 -3.4683 -2.4969 H 1 <0> 0.4286 28 H11 4.0394 -3.5415 -2.1629 H 1 <0> 0.4444 29 H12 2.6240 3.4659 -0.6197 H 1 <0> 0.3787 30 H13 2.9403 -3.9948 -1.0222 H 1 <0> 0.4263 @BOND 1 1 6 1 2 1 2 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 19 1 22 15 16 1 23 15 25 1 24 15 26 1 25 16 17 2 26 16 18 1 27 19 27 1 28 19 28 1 29 19 30 1 30 20 29 1 @MOLECULE ZINC40165322 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5390 0.0105 C.3 1 <0> -0.1030 2 C2 1.4884 1.9071 -0.0019 C.3 1 <0> 0.0903 3 H1 1.6475 2.8874 -0.4510 H 1 <0> 0.0828 4 C3 2.0751 0.7854 -0.8949 C.3 1 <0> 0.0564 5 N1 1.3027 -0.4200 -0.5430 N.am 1 <0> -0.5583 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0697 7 H2 -0.1121 -0.3819 1.0180 H 1 <0> 0.0771 8 C5 -1.1100 -0.5269 -0.8703 C.2 1 <0> 0.4992 9 O1 -0.9199 -0.6999 -2.0621 O.co2 1 <0> -0.6885 10 O2 -2.1998 -0.7769 -0.3842 O.co2 1 <0> -0.6865 11 C6 1.7195 -1.6925 -0.6962 C.2 1 <0> 0.5153 12 O3 0.9967 -2.6106 -0.3714 O.2 1 <0> -0.5361 13 C7 3.0836 -1.9745 -1.2711 C.3 1 <0> 0.0417 14 H3 3.2843 -1.2808 -2.0876 H 1 <0> 0.1531 15 C8 4.1427 -1.7992 -0.1810 C.3 1 <0> -0.2073 16 C9 5.5148 -1.9605 -0.7830 C.2 1 <0> 0.4913 17 O4 5.6345 -2.1940 -1.9736 O.co2 1 <0> -0.6994 18 O5 6.5052 -1.8575 -0.0794 O.co2 1 <0> -0.6591 19 N2 3.1261 -3.3526 -1.7780 N.4 1 <0> -0.6085 20 O6 2.0393 1.8548 1.3156 O.3 1 <0> -0.5538 21 H4 -0.4998 1.9132 0.9143 H 1 <0> 0.0892 22 H5 -0.5169 1.9228 -0.8798 H 1 <0> 0.0912 23 H6 1.9388 1.0291 -1.9485 H 1 <0> 0.0871 24 H7 3.1318 0.6372 -0.6725 H 1 <0> 0.0821 25 H8 4.0526 -0.8050 0.2567 H 1 <0> 0.1080 26 H9 3.9950 -2.5518 0.5935 H 1 <0> 0.0902 27 H10 2.4276 -3.4683 -2.4969 H 1 <0> 0.4281 28 H11 4.0394 -3.5415 -2.1629 H 1 <0> 0.4440 29 H12 2.9794 2.0773 1.3579 H 1 <0> 0.3776 30 H13 2.9403 -3.9948 -1.0222 H 1 <0> 0.4263 @BOND 1 1 6 1 2 1 2 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 19 1 22 15 16 1 23 15 25 1 24 15 26 1 25 16 17 2 26 16 18 1 27 19 27 1 28 19 28 1 29 19 30 1 30 20 29 1 @MOLECULE ZINC40165323 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5390 0.0105 C.3 1 <0> -0.1026 2 C2 1.4884 1.9071 -0.0019 C.3 1 <0> 0.0925 3 H1 1.9087 1.8665 1.0030 H 1 <0> 0.0793 4 C3 2.0751 0.7854 -0.8949 C.3 1 <0> 0.0553 5 N1 1.3027 -0.4200 -0.5430 N.am 1 <0> -0.5590 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0656 7 H2 -0.1121 -0.3819 1.0180 H 1 <0> 0.0815 8 C5 -1.1100 -0.5269 -0.8703 C.2 1 <0> 0.5020 9 O1 -0.9199 -0.6999 -2.0621 O.co2 1 <0> -0.6881 10 O2 -2.1998 -0.7769 -0.3842 O.co2 1 <0> -0.6830 11 C6 1.7195 -1.6925 -0.6962 C.2 1 <0> 0.5200 12 O3 0.9967 -2.6106 -0.3714 O.2 1 <0> -0.5288 13 C7 3.0836 -1.9745 -1.2711 C.3 1 <0> 0.0090 14 H3 3.2843 -1.2808 -2.0876 H 1 <0> 0.1538 15 C8 4.1427 -1.7992 -0.1810 C.3 1 <0> -0.1130 16 C9 5.5358 -1.9630 -0.7922 C.3 1 <0> -0.1978 17 C10 6.5789 -1.7903 0.2816 C.2 1 <0> 0.4902 18 O4 6.2397 -1.5578 1.4294 O.co2 1 <0> -0.6862 19 O5 7.7622 -1.8831 0.0026 O.co2 1 <0> -0.6914 20 N2 3.1261 -3.3526 -1.7780 N.4 1 <0> -0.6162 21 O6 1.6969 3.1927 -0.5899 O.3 1 <0> -0.5518 22 H4 -0.4998 1.9132 0.9143 H 1 <0> 0.0875 23 H5 -0.5169 1.9228 -0.8798 H 1 <0> 0.0877 24 H6 1.9388 1.0291 -1.9485 H 1 <0> 0.0868 25 H7 3.1318 0.6372 -0.6725 H 1 <0> 0.0827 26 H8 4.0526 -0.8050 0.2567 H 1 <0> 0.1117 27 H9 3.9950 -2.5518 0.5935 H 1 <0> 0.0945 28 H10 5.6259 -2.9572 -1.2298 H 1 <0> 0.0550 29 H11 5.6835 -1.2103 -1.5666 H 1 <0> 0.0743 30 H12 4.0394 -3.5415 -2.1629 H 1 <0> 0.4353 31 H13 2.9403 -3.9948 -1.0222 H 1 <0> 0.4379 32 H14 2.6240 3.4659 -0.6197 H 1 <0> 0.3794 33 H15 2.4276 -3.4683 -2.4969 H 1 <0> 0.4355 @BOND 1 1 6 1 2 1 2 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 26 1 24 15 27 1 25 16 17 1 26 16 28 1 27 16 29 1 28 17 18 2 29 17 19 1 30 20 30 1 31 20 31 1 32 20 33 1 33 21 32 1 @MOLECULE ZINC40165324 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5390 0.0105 C.3 1 <0> -0.1037 2 C2 1.4884 1.9071 -0.0019 C.3 1 <0> 0.0908 3 H1 1.6475 2.8874 -0.4510 H 1 <0> 0.0826 4 C3 2.0751 0.7854 -0.8949 C.3 1 <0> 0.0541 5 N1 1.3027 -0.4200 -0.5430 N.am 1 <0> -0.5545 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0695 7 H2 -0.1121 -0.3819 1.0180 H 1 <0> 0.0794 8 C5 -1.1100 -0.5269 -0.8703 C.2 1 <0> 0.5001 9 O1 -0.9199 -0.6999 -2.0621 O.co2 1 <0> -0.6914 10 O2 -2.1998 -0.7769 -0.3842 O.co2 1 <0> -0.6838 11 C6 1.7195 -1.6925 -0.6962 C.2 1 <0> 0.5184 12 O3 0.9967 -2.6106 -0.3714 O.2 1 <0> -0.5320 13 C7 3.0836 -1.9745 -1.2711 C.3 1 <0> 0.0093 14 H3 3.2843 -1.2808 -2.0876 H 1 <0> 0.1524 15 C8 4.1427 -1.7992 -0.1810 C.3 1 <0> -0.1123 16 C9 5.5358 -1.9630 -0.7922 C.3 1 <0> -0.1975 17 C10 6.5789 -1.7903 0.2816 C.2 1 <0> 0.4900 18 O4 6.2397 -1.5578 1.4294 O.co2 1 <0> -0.6848 19 O5 7.7622 -1.8831 0.0026 O.co2 1 <0> -0.6923 20 N2 3.1261 -3.3526 -1.7780 N.4 1 <0> -0.6162 21 O6 2.0393 1.8548 1.3156 O.3 1 <0> -0.5521 22 H4 -0.4998 1.9132 0.9143 H 1 <0> 0.0906 23 H5 -0.5169 1.9228 -0.8798 H 1 <0> 0.0909 24 H6 1.9388 1.0291 -1.9485 H 1 <0> 0.0863 25 H7 3.1318 0.6372 -0.6725 H 1 <0> 0.0836 26 H8 4.0526 -0.8050 0.2567 H 1 <0> 0.1124 27 H9 3.9950 -2.5518 0.5935 H 1 <0> 0.0939 28 H10 5.6259 -2.9572 -1.2298 H 1 <0> 0.0544 29 H11 5.6835 -1.2103 -1.5666 H 1 <0> 0.0735 30 H12 4.0394 -3.5415 -2.1629 H 1 <0> 0.4348 31 H13 2.9403 -3.9948 -1.0222 H 1 <0> 0.4380 32 H14 2.9794 2.0773 1.3579 H 1 <0> 0.3805 33 H15 2.4276 -3.4683 -2.4969 H 1 <0> 0.4350 @BOND 1 1 6 1 2 1 2 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 26 1 24 15 27 1 25 16 17 1 26 16 28 1 27 16 29 1 28 17 18 2 29 17 19 1 30 20 30 1 31 20 31 1 32 20 33 1 33 21 32 1 @MOLECULE ZINC04556610 47 47 0 0 0 SMALL USER_CHARGES 6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,4,5-pentaol @ATOM 1 C1 0.2458 -2.2385 8.8237 C.3 1 <0> 0.0892 2 C2 0.4800 -0.7281 8.7560 C.3 1 <0> 0.1135 3 H1 1.5510 -0.5269 8.7351 H 1 <0> 0.0784 4 C3 -0.1415 -0.0595 9.9849 C.3 1 <0> 0.0910 5 H2 0.3495 -0.4261 10.8864 H 1 <0> 0.0732 6 C4 0.0443 1.4574 9.8800 C.3 1 <0> 0.0784 7 H3 1.1078 1.6957 9.8865 H 1 <0> 0.0777 8 C5 -0.5830 1.9482 8.5716 C.3 1 <0> 0.0661 9 H4 -0.4070 3.0184 8.4623 H 1 <0> 0.0680 10 C6 0.0556 1.2021 7.3972 C.3 1 <0> 0.2260 11 H5 1.1211 1.4287 7.3585 H 1 <0> 0.0556 12 O1 -0.1264 -0.2044 7.5727 O.3 1 <0> -0.3699 13 O2 -0.5640 1.6143 6.1773 O.3 1 <0> -0.3555 14 C7 0.0350 1.0590 5.0047 C.3 1 <0> 0.0344 15 C8 -0.7050 1.5658 3.7651 C.3 1 <0> 0.0872 16 H6 -0.7198 2.6557 3.7711 H 1 <0> 0.1041 17 C9 0.0111 1.0724 2.5063 C.3 1 <0> 0.0559 18 H7 0.0259 -0.0175 2.5003 H 1 <0> 0.1042 19 C10 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0564 20 H8 -0.7436 2.6691 1.2728 H 1 <0> 0.1025 21 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0824 22 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1046 23 C12 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0449 24 O3 -0.1537 1.0374 -2.4041 O.3 1 <0> -0.5658 25 O4 1.3279 1.5804 -0.0021 O.3 1 <0> -0.5294 26 O5 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5305 27 O6 1.3518 1.5670 2.4962 O.3 1 <0> -0.5298 28 O7 -2.0456 1.0712 3.7753 O.3 1 <0> -0.5285 29 O8 -1.9890 1.6939 8.5912 O.3 1 <0> -0.5230 30 O9 -0.5953 2.0950 10.9875 O.3 1 <0> -0.5478 31 O10 -1.5359 -0.3670 10.0419 O.3 1 <0> -0.5285 32 O11 0.9236 -2.8748 7.7384 O.3 1 <0> -0.5699 33 H10 0.6303 -2.6238 9.7680 H 1 <0> 0.0636 34 H11 -0.8225 -2.4440 8.7554 H 1 <0> 0.0695 35 H12 -0.0267 -0.0285 5.0453 H 1 <0> 0.0664 36 H13 1.0808 1.3618 4.9527 H 1 <0> 0.0661 37 H14 -1.7985 1.2898 -1.1795 H 1 <0> 0.0632 38 H15 -0.6910 2.6801 -1.2722 H 1 <0> 0.0472 39 H16 -0.5730 1.3163 -3.2297 H 1 <0> 0.3812 40 H17 1.3912 2.5454 0.0024 H 1 <0> 0.3687 41 H18 -2.1327 0.1197 1.2724 H 1 <0> 0.3758 42 H19 1.4150 2.5319 2.5008 H 1 <0> 0.3738 43 H20 -2.1089 0.1063 3.7707 H 1 <0> 0.3723 44 H21 -2.4509 1.9756 7.7897 H 1 <0> 0.3822 45 H22 -0.5172 3.0589 10.9851 H 1 <0> 0.3862 46 H23 -1.9946 0.0251 10.7976 H 1 <0> 0.3846 47 H24 0.8186 -3.8359 7.7183 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 35 1 23 14 36 1 24 15 16 1 25 15 17 1 26 15 28 1 27 17 18 1 28 17 19 1 29 17 27 1 30 19 20 1 31 19 21 1 32 19 26 1 33 21 22 1 34 21 23 1 35 21 25 1 36 23 24 1 37 23 37 1 38 23 38 1 39 24 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC04978673 55 54 0 0 0 SMALL USER_CHARGES stearic acid @ATOM 1 C1 13.3987 18.9548 -0.0241 C.3 1 <0> -0.1539 2 C2 13.3394 17.4259 -0.0317 C.3 1 <0> -0.1262 3 C3 11.8783 16.9722 -0.0202 C.3 1 <0> -0.1212 4 C4 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1212 5 C5 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1206 6 C6 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1206 7 C7 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1204 8 C8 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1206 9 C9 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1203 10 C10 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1205 11 C11 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 12 C12 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 13 C13 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1193 14 C14 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 15 C15 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 16 C16 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 17 C17 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 18 C18 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 19 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 20 H1 14.4397 19.2780 -0.0323 H 1 <0> 0.0528 21 H2 12.8909 19.3425 -0.9072 H 1 <0> 0.0531 22 H3 12.9079 19.3330 0.8727 H 1 <0> 0.0531 23 H4 13.8472 17.0382 0.8514 H 1 <0> 0.0602 24 H5 13.8302 17.0478 -0.9285 H 1 <0> 0.0602 25 H6 11.3704 17.3600 -0.9033 H 1 <0> 0.0604 26 H7 11.3874 17.3504 0.8765 H 1 <0> 0.0604 27 H8 12.3268 15.0556 0.8553 H 1 <0> 0.0604 28 H9 12.3098 15.0652 -0.9246 H 1 <0> 0.0604 29 H10 9.8500 15.3774 -0.8994 H 1 <0> 0.0602 30 H11 9.8670 15.3678 0.8804 H 1 <0> 0.0602 31 H12 10.8063 13.0731 0.8591 H 1 <0> 0.0603 32 H13 10.7893 13.0826 -0.9207 H 1 <0> 0.0603 33 H14 8.3295 13.3948 -0.8956 H 1 <0> 0.0601 34 H15 8.3465 13.3853 0.8843 H 1 <0> 0.0601 35 H16 9.2858 11.0905 0.8630 H 1 <0> 0.0602 36 H17 9.2688 11.1001 -0.9169 H 1 <0> 0.0602 37 H18 6.8090 11.4123 -0.8917 H 1 <0> 0.0599 38 H19 6.8260 11.4027 0.8882 H 1 <0> 0.0599 39 H20 7.7653 9.1080 0.8669 H 1 <0> 0.0601 40 H21 7.7483 9.1175 -0.9130 H 1 <0> 0.0601 41 H22 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 42 H23 5.3056 9.4201 0.8920 H 1 <0> 0.0595 43 H24 6.2449 7.1254 0.8707 H 1 <0> 0.0599 44 H25 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 45 H26 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 46 H27 3.7851 7.4376 0.8959 H 1 <0> 0.0587 47 H28 4.7244 5.1428 0.8746 H 1 <0> 0.0595 48 H29 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 49 H30 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 50 H31 2.2646 5.4550 0.8998 H 1 <0> 0.0553 51 H32 3.2039 3.1603 0.8785 H 1 <0> 0.0583 52 H33 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 53 H34 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 54 H35 0.7441 3.4725 0.9036 H 1 <0> 0.0612 55 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 1 27 9 37 1 28 9 38 1 29 10 11 1 30 10 39 1 31 10 40 1 32 11 12 1 33 11 41 1 34 11 42 1 35 12 13 1 36 12 43 1 37 12 44 1 38 13 14 1 39 13 45 1 40 13 46 1 41 14 15 1 42 14 47 1 43 14 48 1 44 15 16 1 45 15 49 1 46 15 50 1 47 16 17 1 48 16 51 1 49 16 52 1 50 17 18 1 51 17 53 1 52 17 54 1 53 18 19 2 54 18 55 1 @MOLECULE ZINC13551344 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1458 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1242 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0485 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1336 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4870 6 O1 -1.3670 -2.7340 0.8784 O.co2 1 <0> -0.6666 7 O2 -1.4508 -2.5500 -1.2236 O.co2 1 <0> -0.6344 8 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.6153 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1215 10 N2 1.3968 3.5202 0.0076 N.pl3 1 <0> -0.6878 11 C6 2.5547 4.2099 0.0003 C.2 1 <0> 0.5677 12 N3 2.5365 5.5575 0.0077 N.pl3 1 <0> -0.8045 13 S1 4.0488 3.3742 -0.0185 S.2 1 <0> -0.6283 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0831 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0614 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1143 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0922 18 H6 -1.5715 -0.5604 2.0487 H 1 <0> 0.4342 19 H7 -2.0949 0.8443 1.3648 H 1 <0> 0.4108 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0940 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0971 22 H10 0.5503 3.9937 0.0183 H 1 <0> 0.3964 23 H11 1.6900 6.0310 0.0183 H 1 <0> 0.3958 24 H12 -3.0299 -0.5100 1.2835 H 1 <0> 0.4315 25 H13 3.3698 6.0539 0.0024 H 1 <0> 0.4346 @BOND 1 1 2 1 2 1 9 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 18 1 14 8 19 1 15 8 24 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 1 20 10 22 1 21 11 12 1 22 11 13 2 23 12 23 1 24 12 25 1 @MOLECULE ZINC03652727 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1847 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0795 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1016 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0530 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1047 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.0134 7 H3 -0.2598 -2.4180 1.2409 H 1 <0> 0.1304 8 C5 1.4917 -2.5400 2.4540 C.2 1 <0> 0.3155 9 O1 2.4818 -3.2202 2.3301 O.2 1 <0> -0.4446 10 O2 1.4317 -2.5016 0.0574 O.3 1 <0> -0.5208 11 O3 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5465 12 O4 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5396 13 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0586 14 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0669 15 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0737 16 H7 1.1286 -2.2894 3.4398 H 1 <0> 0.1067 17 H8 2.3486 -2.2034 -0.0159 H 1 <0> 0.3771 18 H9 -0.8437 -0.3483 2.4905 H 1 <0> 0.3829 19 H10 1.5879 -0.1667 -1.2470 H 1 <0> 0.3724 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 @MOLECULE ZINC17991274 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0120 1.3814 -0.0110 C.ar 1 <0> -0.1684 2 C2 1.1764 2.0841 -0.0288 C.ar 1 <0> -0.0039 3 C3 2.3818 1.4068 -0.0649 C.ar 1 <0> -0.6815 4 C4 2.4019 0.0240 -0.0829 C.ar 1 <0> -0.0080 5 C5 1.2176 -0.6857 -0.0653 C.ar 1 <0> -0.1590 6 C6 0.0041 -0.0086 -0.0290 C.ar 1 <0> 0.1870 7 N1 -1.1942 -0.7219 -0.0107 N.pl3 1 <0> -0.4622 8 N2 -1.1774 -2.0117 -0.0274 N.2 1 <0> -0.0679 9 C7 -2.3034 -2.6876 0.0954 C.2 1 <0> -0.0998 10 C8 -3.6802 -2.1468 0.1373 C.2 1 <0> 0.0857 11 N3 -4.4942 -3.1666 0.2673 N.2 1 <0> -0.2211 12 N4 -3.7909 -4.3695 0.3186 N.am 1 <0> -0.4123 13 C9 -2.4663 -4.1444 0.2141 C.2 1 <0> 0.5659 14 O1 -1.5803 -4.9806 0.2198 O.2 1 <0> -0.4932 15 C10 -4.3783 -5.6332 0.4539 C.ar 1 <0> 0.2112 16 C11 -3.5814 -6.7697 0.5006 C.ar 1 <0> -0.1802 17 C12 -4.1639 -8.0148 0.6340 C.ar 1 <0> -0.0084 18 C13 -5.5392 -8.1306 0.7211 C.ar 1 <0> -0.6854 19 C14 -6.3355 -7.0010 0.6750 C.ar 1 <0> -0.0123 20 C15 -5.7589 -5.7525 0.5474 C.ar 1 <0> -0.1586 21 S1 -6.2784 -9.7210 0.8907 S.o2 1 <0> 2.7059 22 O2 -7.5870 -9.6480 0.2596 O.2 1 <0> -1.0701 23 O3 -5.4027 -10.6678 0.2179 O.2 1 <0> -1.0699 24 O4 -6.3772 -9.9910 2.3167 O.3 1 <0> -1.0696 25 C16 -4.0640 -0.7299 0.0503 C.2 1 <0> 0.5514 26 O5 -4.0823 -0.0379 1.0594 O.co2 1 <0> -0.6514 27 O6 -4.3650 -0.2429 -1.0312 O.co2 1 <0> -0.6490 28 S2 3.8957 2.3081 -0.0887 S.o2 1 <0> 2.7047 29 O7 4.8587 1.4969 -0.8171 O.2 1 <0> -1.0682 30 O8 3.6264 3.5685 -0.7632 O.2 1 <0> -1.0685 31 O9 4.2907 2.5069 1.2971 O.3 1 <0> -1.0677 32 H1 -0.9528 1.9108 0.0213 H 1 <0> 0.1344 33 H2 1.1646 3.1639 -0.0148 H 1 <0> 0.1395 34 H3 3.3450 -0.5014 -0.1112 H 1 <0> 0.1378 35 H4 1.2341 -1.7655 -0.0798 H 1 <0> 0.1393 36 H5 -2.0403 -0.2482 0.0147 H 1 <0> 0.4131 37 H6 -2.5073 -6.6799 0.4322 H 1 <0> 0.1532 38 H7 -3.5447 -8.8989 0.6700 H 1 <0> 0.1358 39 H8 -7.4093 -7.0948 0.7429 H 1 <0> 0.1354 40 H9 -6.3810 -4.8703 0.5163 H 1 <0> 0.1360 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 34 1 10 5 6 ar 11 5 35 1 12 6 7 1 13 7 8 1 14 7 36 1 15 8 9 2 16 9 13 1 17 9 10 1 18 10 11 2 19 10 25 1 20 11 12 1 21 12 13 am 22 12 15 1 23 13 14 2 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 16 37 1 28 17 18 ar 29 17 38 1 30 18 19 ar 31 18 21 1 32 19 20 ar 33 19 39 1 34 20 40 1 35 21 22 2 36 21 23 2 37 21 24 1 38 25 26 2 39 25 27 1 40 28 29 2 41 28 30 2 42 28 31 1 @MOLECULE ZINC18007499 77 80 0 0 0 SMALL USER_CHARGES 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid @ATOM 1 C1 5.5954 -6.4587 -0.0393 C.3 1 <0> -0.0834 2 C2 5.9682 -4.9991 -0.0760 C.2 1 <0> -0.0985 3 C3 7.2557 -4.4744 -0.2030 C.2 1 <0> -0.1442 4 C4 7.1592 -3.1214 -0.1934 C.2 1 <0> 0.0669 5 N1 5.8525 -2.7729 -0.0698 N.pl3 1 <0> -0.5416 6 H1 5.5087 -1.8663 -0.0402 H 1 <0> 0.4132 7 C5 5.0967 -3.9228 0.0099 C.2 1 <0> 0.0017 8 C6 3.6958 -3.9926 0.1473 C.2 1 <0> -0.0248 9 C7 2.9862 -2.8826 0.5675 C.2 1 <0> 0.0627 10 C8 1.5889 -2.7666 0.5819 C.2 1 <0> -0.0331 11 C9 1.2808 -1.5053 1.0710 C.2 1 <0> -0.1716 12 C10 2.5543 -0.8404 1.3546 C.2 1 <0> 0.5422 13 O1 2.6943 0.2876 1.7951 O.2 1 <0> -0.5010 14 N2 3.5428 -1.7009 1.0447 N.am 1 <0> -0.6680 15 C11 -0.0673 -0.9413 1.2621 C.2 1 <0> -0.0993 16 C12 -0.2108 0.2894 1.7429 C.2 1 <0> -0.1728 17 C13 0.6024 -3.8194 0.1466 C.3 1 <0> -0.0998 18 C14 8.3144 -2.1605 -0.3078 C.3 1 <0> 0.0034 19 C15 8.6387 -1.9356 -1.7622 C.2 1 <0> 0.0441 20 C16 8.0293 -1.0380 -2.5757 C.2 1 <0> -0.1382 21 C17 8.6160 -1.1349 -3.8396 C.2 1 <0> -0.1155 22 C18 9.5867 -2.1214 -3.7630 C.2 1 <0> 0.0262 23 N3 9.5848 -2.6031 -2.4723 N.pl3 1 <0> -0.5403 24 H2 10.1623 -3.3024 -2.1282 H 1 <0> 0.4141 25 C19 10.4241 -2.5531 -4.8146 C.2 1 <0> -0.0543 26 C20 11.5580 -3.2830 -4.5365 C.2 1 <0> 0.0998 27 C21 12.4373 -3.9392 -5.5085 C.2 1 <0> -0.0104 28 C22 13.4419 -4.5483 -4.7677 C.2 1 <0> -0.1760 29 C23 13.2017 -4.2864 -3.4150 C.2 1 <0> 0.5546 30 O2 13.8991 -4.6778 -2.4927 O.2 1 <0> -0.5186 31 N4 12.0955 -3.5361 -3.2786 N.am 1 <0> -0.6610 32 C24 14.5900 -5.3504 -5.3240 C.3 1 <0> -0.0791 33 C25 12.2861 -3.9504 -6.9743 C.2 1 <0> -0.0933 34 C26 13.3351 -3.7041 -7.7526 C.2 1 <0> -0.1686 35 C27 8.2568 -0.3244 -5.0583 C.3 1 <0> -0.0809 36 C28 6.9177 -0.0988 -2.1841 C.3 1 <0> -0.0207 37 C29 7.5151 1.2165 -1.6803 C.3 1 <0> -0.1495 38 C30 6.4035 2.1557 -1.2887 C.2 1 <0> 0.4581 39 O3 5.2516 1.8086 -1.4011 O.co2 1 <0> -0.6394 40 C31 8.5288 -5.2710 -0.3281 C.3 1 <0> -0.0294 41 C32 8.8186 -5.5405 -1.8060 C.3 1 <0> -0.1613 42 C33 10.0917 -6.3371 -1.9311 C.2 1 <0> 0.4555 43 O4 10.7044 -6.6565 -0.9399 O.co2 1 <0> -0.6411 44 H3 5.4051 -6.8108 -1.0532 H 1 <0> 0.0661 45 H4 6.4136 -7.0319 0.3967 H 1 <0> 0.0687 46 H5 4.6978 -6.5894 0.5652 H 1 <0> 0.0587 47 H6 3.1765 -4.9129 -0.0755 H 1 <0> 0.1578 48 H7 4.4921 -1.5232 1.1358 H 1 <0> 0.4107 49 H8 -0.9386 -1.5281 1.0115 H 1 <0> 0.1191 50 H9 0.6606 0.8762 1.9936 H 1 <0> 0.1203 51 H10 -1.1986 0.7043 1.8788 H 1 <0> 0.1001 52 H11 -0.4121 -3.4411 0.2728 H 1 <0> 0.0740 53 H12 0.7711 -4.0640 -0.9021 H 1 <0> 0.0807 54 H13 0.7345 -4.7145 0.7543 H 1 <0> 0.0794 55 H14 8.0447 -1.2113 0.1554 H 1 <0> 0.0980 56 H15 9.1851 -2.5773 0.1984 H 1 <0> 0.0963 57 H16 10.1752 -2.3108 -5.8372 H 1 <0> 0.1560 58 H17 11.7287 -3.2231 -2.4370 H 1 <0> 0.4058 59 H18 15.4330 -4.6886 -5.5228 H 1 <0> 0.0678 60 H19 14.8869 -6.1098 -4.6006 H 1 <0> 0.0736 61 H20 14.2805 -5.8331 -6.2510 H 1 <0> 0.0696 62 H21 11.3229 -4.1588 -7.4162 H 1 <0> 0.1295 63 H22 13.2091 -3.6355 -8.8230 H 1 <0> 0.1076 64 H23 14.3135 -3.5727 -7.3146 H 1 <0> 0.1013 65 H24 7.4730 -0.8361 -5.6168 H 1 <0> 0.0614 66 H25 7.9004 0.6582 -4.7491 H 1 <0> 0.0677 67 H26 9.1373 -0.2092 -5.6904 H 1 <0> 0.0587 68 H27 6.2858 0.0973 -3.0503 H 1 <0> 0.0676 69 H28 6.3201 -0.5528 -1.3937 H 1 <0> 0.0478 70 H29 8.1470 1.0204 -0.8141 H 1 <0> 0.0590 71 H30 8.1128 1.6705 -2.4708 H 1 <0> 0.0645 72 H31 9.3542 -4.7076 0.1072 H 1 <0> 0.0582 73 H32 8.4178 -6.2185 0.1991 H 1 <0> 0.0692 74 H33 7.9933 -6.1039 -2.2412 H 1 <0> 0.0606 75 H34 8.9297 -4.5930 -2.3332 H 1 <0> 0.0639 76 O5 6.6930 3.3778 -0.8151 O.co2 1 <0> -0.7804 77 O6 10.5451 -6.6918 -3.1437 O.co2 1 <0> -0.7661 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 7 2 6 2 3 1 7 3 4 2 8 3 40 1 9 4 5 1 10 4 18 1 11 5 6 1 12 5 7 1 13 7 8 1 14 8 9 2 15 8 47 1 16 9 14 1 17 9 10 1 18 10 11 2 19 10 17 1 20 11 12 1 21 11 15 1 22 12 13 2 23 12 14 am 24 14 48 1 25 15 16 2 26 15 49 1 27 16 50 1 28 16 51 1 29 17 52 1 30 17 53 1 31 17 54 1 32 18 19 1 33 18 55 1 34 18 56 1 35 19 23 1 36 19 20 2 37 20 21 1 38 20 36 1 39 21 22 2 40 21 35 1 41 22 23 1 42 22 25 1 43 23 24 1 44 25 26 2 45 25 57 1 46 26 31 1 47 26 27 1 48 27 28 2 49 27 33 1 50 28 29 1 51 28 32 1 52 29 30 2 53 29 31 am 54 31 58 1 55 32 59 1 56 32 60 1 57 32 61 1 58 33 34 2 59 33 62 1 60 34 63 1 61 34 64 1 62 35 65 1 63 35 66 1 64 35 67 1 65 36 37 1 66 36 68 1 67 36 69 1 68 37 38 1 69 37 70 1 70 37 71 1 71 38 39 2 72 38 76 1 73 40 41 1 74 40 72 1 75 40 73 1 76 41 42 1 77 41 74 1 78 41 75 1 79 42 43 2 80 42 77 1 @MOLECULE ZINC08773249 57 57 0 0 0 SMALL USER_CHARGES 3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentyl-benzoic acid @ATOM 1 C1 5.7984 -2.4203 5.4100 C.3 1 <0> -0.1505 2 C2 5.2998 -2.2503 3.9736 C.3 1 <0> -0.1249 3 C3 4.7045 -0.8513 3.8025 C.3 1 <0> -0.1163 4 C4 4.2059 -0.6814 2.3660 C.3 1 <0> -0.1161 5 C5 3.6106 0.7176 2.1949 C.3 1 <0> -0.0786 6 C6 3.1196 0.8850 0.7800 C.ar 1 <0> -0.0431 7 C7 3.9291 1.4719 -0.1646 C.ar 1 <0> -0.1504 8 C8 3.4808 1.6279 -1.4728 C.ar 1 <0> 0.1018 9 C9 2.2138 1.1938 -1.8346 C.ar 1 <0> -0.1375 10 C10 1.3891 0.6026 -0.8936 C.ar 1 <0> 0.1341 11 C11 1.8379 0.4488 0.4278 C.ar 1 <0> -0.1097 12 C12 0.9660 -0.1736 1.4366 C.2 1 <0> 0.5086 13 O1 0.9991 -1.3762 1.6096 O.co2 1 <0> -0.6295 14 O2 0.1496 0.1784 -1.2452 O.3 1 <0> -0.4837 15 C13 1.7351 1.3667 -3.2530 C.3 1 <0> -0.0442 16 C14 1.0438 2.6987 -3.3911 C.2 1 <0> -0.1338 17 C15 1.4228 3.5400 -4.3210 C.2 1 <0> -0.1450 18 C16 2.6391 3.2397 -5.1585 C.3 1 <0> -0.1221 19 C17 0.6425 4.8082 -4.5531 C.3 1 <0> -0.0717 20 C18 1.2850 5.9533 -3.7677 C.3 1 <0> -0.0894 21 C19 0.5047 7.2215 -3.9998 C.2 1 <0> -0.1665 22 C20 0.0418 7.9016 -2.9804 C.2 1 <0> -0.1350 23 C21 0.3822 7.4778 -1.5748 C.3 1 <0> -0.1204 24 C22 -0.8310 9.1079 -3.2132 C.3 1 <0> -0.1159 25 O3 4.2863 2.2076 -2.3983 O.3 1 <0> -0.4937 26 H1 4.9653 -2.2929 6.1012 H 1 <0> 0.0535 27 H2 6.2225 -3.4169 5.5319 H 1 <0> 0.0492 28 H3 6.5626 -1.6720 5.6203 H 1 <0> 0.0500 29 H4 4.5356 -2.9986 3.7633 H 1 <0> 0.0637 30 H5 6.1329 -2.3777 3.2823 H 1 <0> 0.0571 31 H6 5.4687 -0.1031 4.0127 H 1 <0> 0.0551 32 H7 3.8714 -0.7239 4.4937 H 1 <0> 0.0631 33 H8 3.4417 -1.4296 2.1557 H 1 <0> 0.0807 34 H9 5.0391 -0.8088 1.6748 H 1 <0> 0.0544 35 H10 4.3748 1.4659 2.4052 H 1 <0> 0.0640 36 H11 2.7775 0.8450 2.8861 H 1 <0> 0.0825 37 H12 4.9166 1.8125 0.1100 H 1 <0> 0.1236 38 H13 0.1205 -0.7370 -1.5555 H 1 <0> 0.3836 39 H14 2.5873 1.3276 -3.9315 H 1 <0> 0.0848 40 H15 1.0366 0.5674 -3.5007 H 1 <0> 0.0789 41 H16 0.2360 2.9596 -2.7235 H 1 <0> 0.1091 42 H17 2.3565 2.5970 -5.9922 H 1 <0> 0.0602 43 H18 3.0549 4.1713 -5.5426 H 1 <0> 0.0562 44 H19 3.3858 2.7337 -4.5465 H 1 <0> 0.0772 45 H20 0.6481 5.0488 -5.6162 H 1 <0> 0.0654 46 H21 -0.3851 4.6691 -4.2174 H 1 <0> 0.0658 47 H22 1.2795 5.7127 -2.7046 H 1 <0> 0.0728 48 H23 2.3127 6.0924 -4.1034 H 1 <0> 0.0679 49 H24 0.3271 7.5696 -5.0066 H 1 <0> 0.1054 50 H25 1.4650 7.4185 -1.4653 H 1 <0> 0.0654 51 H26 -0.0150 8.2074 -0.8691 H 1 <0> 0.0584 52 H27 -0.0574 6.5009 -1.3734 H 1 <0> 0.0697 53 H28 -0.9658 9.2575 -4.2844 H 1 <0> 0.0579 54 H29 -1.8018 8.9500 -2.7434 H 1 <0> 0.0653 55 H30 -0.3567 9.9886 -2.7801 H 1 <0> 0.0619 56 H31 4.1889 3.1678 -2.4584 H 1 <0> 0.3792 57 O4 0.1307 0.5899 2.1688 O.co2 1 <0> -0.7482 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 11 ar 18 6 7 ar 19 7 8 ar 20 7 37 1 21 8 9 ar 22 8 25 1 23 9 10 ar 24 9 15 1 25 10 11 ar 26 10 14 1 27 11 12 1 28 12 13 2 29 12 57 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 17 2 35 16 41 1 36 17 18 1 37 17 19 1 38 18 42 1 39 18 43 1 40 18 44 1 41 19 20 1 42 19 45 1 43 19 46 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 2 48 21 49 1 49 22 23 1 50 22 24 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 24 55 1 57 25 56 1 @MOLECULE ZINC12496598 77 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2952 1.7044 -1.0264 C.3 1 <0> -0.2091 2 C2 -2.0231 0.2230 -0.7571 C.3 1 <0> 0.0871 3 H1 -2.9469 -0.3433 -0.8751 H 1 <0> 0.1090 4 C3 -1.4987 0.0520 0.6700 C.3 1 <0> 0.0188 5 H2 -2.2761 0.3359 1.3792 H 1 <0> 0.1745 6 C4 -1.1151 -1.3879 0.8949 C.2 1 <0> 0.5378 7 O1 0.0486 -1.7230 0.8282 O.2 1 <0> -0.5229 8 N1 -2.0652 -2.3033 1.1703 N.am 1 <0> -0.5862 9 C5 -3.5113 -2.0361 1.2743 C.3 1 <0> 0.0808 10 C6 -4.1884 -3.3974 0.9777 C.3 1 <0> -0.1363 11 C7 -3.2076 -4.3882 1.6587 C.3 1 <0> -0.1247 12 C8 -1.8318 -3.7349 1.4104 C.3 1 <0> 0.2175 13 H3 -1.1980 -3.8652 2.2875 H 1 <0> 0.1237 14 C9 -1.1766 -4.3567 0.2041 C.2 1 <0> 0.3417 15 N2 -0.4591 -5.4211 0.3365 N.2 1 <0> -0.5537 16 C10 0.0830 -6.0910 -0.8482 C.3 1 <0> 0.1026 17 H4 -0.1266 -5.4902 -1.7332 H 1 <0> 0.0684 18 C11 1.5958 -6.2584 -0.6920 C.3 1 <0> -0.1000 19 C12 2.2597 -4.8806 -0.6498 C.3 1 <0> -0.1352 20 C13 3.7725 -5.0480 -0.4936 C.3 1 <0> 0.0989 21 N3 4.4082 -3.7287 -0.4532 N.pl3 1 <0> -0.6914 22 C14 5.7655 -3.6275 -0.3176 C.cat 1 <0> 0.7416 23 N4 6.3435 -2.4280 -0.2809 N.pl3 1 <0> -0.7941 24 N5 6.5093 -4.7283 -0.2223 N.pl3 1 <0> -0.7948 25 C15 -0.5596 -7.4460 -0.9972 C.2 1 <0> 0.3133 26 N6 -0.6446 -7.9952 -2.1618 N.2 1 <0> -0.5268 27 C16 -0.0060 -7.3624 -3.3185 C.3 1 <0> 0.0170 28 H5 0.5990 -6.5198 -2.9837 H 1 <0> 0.0417 29 C17 0.8875 -8.3815 -4.0285 C.3 1 <0> -0.0926 30 C18 2.0052 -8.8260 -3.0830 C.3 1 <0> -0.1135 31 C19 2.9407 -9.7893 -3.8164 C.3 1 <0> -0.1556 32 C20 4.0584 -10.2338 -2.8708 C.3 1 <0> -0.0070 33 N7 4.9566 -11.1587 -3.5750 N.4 1 <0> -0.6394 34 C21 -1.0654 -6.8729 -4.2719 C.2 1 <0> 0.4913 35 O2 -0.8532 -5.8957 -4.9694 O.co2 1 <0> -0.6950 36 O3 -2.1347 -7.4540 -4.3456 O.co2 1 <0> -0.6576 37 O4 -1.0460 -8.0848 0.0871 O.3 1 <0> -0.4630 38 O5 -1.3401 -3.8006 -1.0142 O.3 1 <0> -0.5088 39 N8 -0.3214 0.9086 0.8650 N.4 1 <0> -0.6180 40 O6 -1.0477 -0.2582 -1.6840 O.3 1 <0> -0.5626 41 H6 -1.3714 2.2707 -0.9084 H 1 <0> 0.0632 42 H7 -2.6688 1.8263 -2.0431 H 1 <0> 0.0982 43 H8 -3.0392 2.0715 -0.3194 H 1 <0> 0.0899 44 H9 -3.7633 -1.6981 2.2795 H 1 <0> 0.0933 45 H10 -3.8138 -1.2931 0.5364 H 1 <0> 0.0847 46 H11 -5.1767 -3.4500 1.4345 H 1 <0> 0.1042 47 H12 -4.2455 -3.5798 -0.0954 H 1 <0> 0.0885 48 H13 -3.4155 -4.4642 2.7260 H 1 <0> 0.1022 49 H14 -3.2579 -5.3682 1.1842 H 1 <0> 0.1017 50 H15 1.8085 -6.7928 0.2339 H 1 <0> 0.0900 51 H16 1.9878 -6.8249 -1.5367 H 1 <0> 0.0806 52 H17 2.0469 -4.3463 -1.5757 H 1 <0> 0.0788 53 H18 1.8677 -4.3141 0.1949 H 1 <0> 0.0902 54 H19 3.9852 -5.5823 0.4323 H 1 <0> 0.0939 55 H20 4.1645 -5.6145 -1.3383 H 1 <0> 0.0884 56 H21 3.8665 -2.9270 -0.5226 H 1 <0> 0.4357 57 H22 5.8019 -1.6263 -0.3503 H 1 <0> 0.4401 58 H23 6.0884 -5.6018 -0.2491 H 1 <0> 0.4374 59 H24 7.4718 -4.6565 -0.1262 H 1 <0> 0.4414 60 H25 0.2919 -9.2468 -4.3191 H 1 <0> 0.0785 61 H26 1.3235 -7.9254 -4.9173 H 1 <0> 0.0714 62 H27 2.5689 -7.9540 -2.7514 H 1 <0> 0.0592 63 H28 1.5714 -9.3284 -2.2184 H 1 <0> 0.0762 64 H29 2.3770 -10.6613 -4.1479 H 1 <0> 0.0935 65 H30 3.3746 -9.2868 -4.6809 H 1 <0> 0.0881 66 H31 4.6221 -9.3618 -2.5392 H 1 <0> 0.1253 67 H32 3.6246 -10.7362 -2.0063 H 1 <0> 0.1336 68 H33 4.4348 -11.9659 -3.8819 H 1 <0> 0.4393 69 H34 5.3582 -10.6935 -4.3753 H 1 <0> 0.4350 70 H35 -1.4389 -8.9467 -0.1076 H 1 <0> 0.4021 71 H36 -0.9463 -4.3104 -1.7354 H 1 <0> 0.4015 72 H37 0.0245 0.7958 1.8061 H 1 <0> 0.4386 73 H38 0.3983 0.6457 0.2084 H 1 <0> 0.4451 74 H39 -1.3136 -0.1808 -2.6105 H 1 <0> 0.4127 75 H40 7.3060 -2.3562 -0.1847 H 1 <0> 0.4423 76 H41 5.6937 -11.4518 -2.9514 H 1 <0> 0.4361 77 H42 -0.5782 1.8727 0.7144 H 1 <0> 0.4415 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 40 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 2 12 6 8 am 13 8 12 1 14 8 9 1 15 9 10 1 16 9 44 1 17 9 45 1 18 10 11 1 19 10 46 1 20 10 47 1 21 11 12 1 22 11 48 1 23 11 49 1 24 12 13 1 25 12 14 1 26 14 15 2 27 14 38 1 28 15 16 1 29 16 17 1 30 16 18 1 31 16 25 1 32 18 19 1 33 18 50 1 34 18 51 1 35 19 20 1 36 19 52 1 37 19 53 1 38 20 21 1 39 20 54 1 40 20 55 1 41 21 22 1 42 21 56 1 43 22 23 2 44 22 24 1 45 23 57 1 46 23 75 1 47 24 58 1 48 24 59 1 49 25 26 2 50 25 37 1 51 26 27 1 52 27 28 1 53 27 29 1 54 27 34 1 55 29 30 1 56 29 60 1 57 29 61 1 58 30 31 1 59 30 62 1 60 30 63 1 61 31 32 1 62 31 64 1 63 31 65 1 64 32 33 1 65 32 66 1 66 32 67 1 67 33 68 1 68 33 69 1 69 33 76 1 70 34 35 2 71 34 36 1 72 37 70 1 73 38 71 1 74 39 72 1 75 39 73 1 76 39 77 1 77 40 74 1 @MOLECULE ZINC03938633 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0184 1.5257 -0.0163 C.3 1 <0> -0.1565 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0992 3 C3 0.8475 -0.5091 1.1729 C.3 1 <0> -0.0253 4 C4 2.2211 0.0614 1.0796 C.2 1 <0> -0.0788 5 C5 3.0925 -0.5295 0.2431 C.2 1 <0> -0.1554 6 C6 2.7540 -1.6767 -0.5208 C.2 1 <0> -0.0181 7 C7 3.6375 -2.1480 -1.4418 C.2 1 <0> -0.1269 8 C8 4.8749 -1.3311 -1.7279 C.3 1 <0> -0.0793 9 C9 6.0507 -2.2461 -2.0581 C.3 1 <0> -0.1681 10 C10 5.6220 -3.2876 -3.0581 C.2 1 <0> 0.3859 11 O1 6.3870 -3.6366 -3.9357 O.2 1 <0> -0.4723 12 C11 4.3459 -3.8534 -2.9795 C.2 1 <0> -0.2590 13 C12 3.3993 -3.3385 -2.1432 C.2 1 <0> 0.0332 14 C13 2.1022 -4.0908 -1.9672 C.3 1 <0> -0.0993 15 C14 1.5888 -3.8685 -0.5395 C.3 1 <0> -0.1104 16 C15 1.4201 -2.3670 -0.3225 C.3 1 <0> -0.0541 17 H1 0.6953 -1.9737 -1.0353 H 1 <0> 0.1034 18 C16 0.9747 -2.0576 1.0932 C.3 1 <0> -0.0796 19 H2 1.7119 -2.4245 1.8074 H 1 <0> 0.0849 20 C17 -0.4401 -2.4986 1.4826 C.3 1 <0> -0.1123 21 C18 -0.7896 -1.5459 2.6589 C.3 1 <0> -0.1442 22 C19 0.0955 -0.2867 2.4785 C.3 1 <0> 0.2550 23 C20 1.0427 -0.1640 3.5985 C.1 1 <0> -0.2148 24 C21 1.7982 -0.0660 4.4918 C.1 1 <0> -0.1735 25 O2 -0.7199 0.8832 2.3874 O.3 1 <0> -0.5306 26 H3 1.0488 1.8786 0.0271 H 1 <0> 0.0472 27 H4 -0.4497 1.8831 -0.9336 H 1 <0> 0.0458 28 H5 -0.5323 1.9053 0.8443 H 1 <0> 0.0875 29 H6 -1.0235 -0.3551 0.1164 H 1 <0> 0.0710 30 H7 0.4137 -0.3831 -0.9334 H 1 <0> 0.0656 31 H8 2.5075 0.9226 1.6651 H 1 <0> 0.1227 32 H9 4.0857 -0.1160 0.1490 H 1 <0> 0.1254 33 H10 4.6834 -0.6705 -2.5735 H 1 <0> 0.0809 34 H11 5.1205 -0.7299 -0.8525 H 1 <0> 0.0888 35 H12 6.8640 -1.6540 -2.4777 H 1 <0> 0.0943 36 H13 6.3941 -2.7376 -1.1478 H 1 <0> 0.0981 37 H14 4.1060 -4.7112 -3.5901 H 1 <0> 0.1340 38 H15 1.3662 -3.7214 -2.6814 H 1 <0> 0.0894 39 H16 2.2718 -5.1547 -2.1326 H 1 <0> 0.0870 40 H17 0.6288 -4.3688 -0.4118 H 1 <0> 0.0802 41 H18 2.3089 -4.2651 0.1762 H 1 <0> 0.0714 42 H19 -1.1312 -2.3555 0.6519 H 1 <0> 0.0781 43 H20 -0.4430 -3.5372 1.8136 H 1 <0> 0.0752 44 H21 -1.8437 -1.2713 2.6176 H 1 <0> 0.0846 45 H22 -0.5650 -2.0279 3.6104 H 1 <0> 0.0750 46 H23 2.4738 0.0215 5.2908 H 1 <0> 0.2187 47 H24 -1.2231 1.0754 3.1905 H 1 <0> 0.3743 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 18 1 9 3 22 1 10 3 4 1 11 4 5 2 12 4 31 1 13 5 6 1 14 5 32 1 15 6 16 1 16 6 7 2 17 7 13 1 18 7 8 1 19 8 9 1 20 8 33 1 21 8 34 1 22 9 10 1 23 9 35 1 24 9 36 1 25 10 11 2 26 10 12 1 27 12 13 2 28 12 37 1 29 13 14 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 18 1 38 18 19 1 39 18 20 1 40 20 21 1 41 20 42 1 42 20 43 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 25 1 48 23 24 3 49 24 46 1 50 25 47 1 @MOLECULE ZINC00388099 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3786 0.0096 C.ar 1 <0> -0.1782 2 C2 1.1695 2.0894 0.0021 C.ar 1 <0> -0.0729 3 C3 2.3774 1.4200 -0.0130 C.ar 1 <0> -0.1966 4 C4 2.3998 0.0311 -0.0206 C.ar 1 <0> 0.2183 5 C5 1.2064 -0.6798 -0.0130 C.ar 1 <0> -0.1857 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0751 7 N1 3.6196 -0.6492 -0.0363 N.pl3 1 <0> -0.6022 8 N2 3.6399 -2.0150 -0.0438 N.3 1 <0> -0.6045 9 H1 -0.9598 1.9046 0.0260 H 1 <0> 0.1186 10 H2 1.1513 3.1692 0.0077 H 1 <0> 0.1219 11 H3 3.3034 1.9757 -0.0192 H 1 <0> 0.1189 12 H4 1.2204 -1.7597 -0.0193 H 1 <0> 0.1248 13 H5 -0.9261 -0.5561 0.0079 H 1 <0> 0.1211 14 H6 4.4523 -0.1517 -0.0419 H 1 <0> 0.4021 15 H7 3.1115 -2.3802 -0.8219 H 1 <0> 0.3328 16 H8 4.5872 -2.3625 -0.0550 H 1 <0> 0.3568 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 12 1 12 6 13 1 13 7 8 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE ZINC01530328 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3,4-dihydroxy-butanoic acid @ATOM 1 C1 -3.0920 -1.7152 1.4667 C.3 1 <0> 0.0333 2 C2 -1.8454 -0.8287 1.4359 C.3 1 <0> 0.1024 3 H1 -2.1072 0.1779 1.7620 H 1 <0> 0.1483 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0515 5 H2 -2.0139 -0.2813 -0.6408 H 1 <0> 0.1511 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4669 7 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6076 8 O2 -0.8541 -1.3702 2.3112 O.3 1 <0> -0.5205 9 O3 -3.6749 -1.6723 2.7707 O.3 1 <0> -0.5484 10 H3 -3.8134 -1.3533 0.7341 H 1 <0> 0.0690 11 H4 -2.8140 -2.7414 1.2265 H 1 <0> 0.0399 12 H5 -0.7475 -2.1362 -1.4351 H 1 <0> 0.4398 13 H6 -0.3861 -2.6207 0.1143 H 1 <0> 0.4327 14 H7 -0.5728 -2.2661 2.0804 H 1 <0> 0.3624 15 H8 -4.4714 -2.2128 2.8634 H 1 <0> 0.3881 16 O4 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.6963 17 N1 -1.0752 -2.1510 -0.4707 N.4 1 <0> -0.6289 18 H9 -1.9611 -2.6682 -0.4258 H 1 <0> 0.4195 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 2 12 6 16 1 13 8 14 1 14 9 15 1 15 12 17 1 16 13 17 1 17 17 18 1 @MOLECULE ZINC04556622 45 45 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal @ATOM 1 C1 8.1983 8.2200 -0.9337 C.3 1 <0> 0.0903 2 C2 7.7495 6.7761 -1.1672 C.3 1 <0> 0.1123 3 H1 8.0876 6.1520 -0.3400 H 1 <0> 0.0749 4 C3 8.3523 6.2594 -2.4762 C.3 1 <0> 0.0915 5 H2 9.4396 6.2541 -2.3994 H 1 <0> 0.0709 6 C4 7.8504 4.8352 -2.7333 C.3 1 <0> 0.0783 7 H3 8.1971 4.1770 -1.9366 H 1 <0> 0.0757 8 C5 6.3189 4.8427 -2.7617 C.3 1 <0> 0.0705 9 H4 5.9520 3.8243 -2.8890 H 1 <0> 0.0705 10 C6 5.7946 5.4141 -1.4417 C.3 1 <0> 0.2288 11 H5 6.1069 4.7720 -0.6181 H 1 <0> 0.0526 12 O1 6.3236 6.7276 -1.2492 O.3 1 <0> -0.3593 13 O2 4.3676 5.4764 -1.4828 O.3 1 <0> -0.3247 14 C7 3.7683 5.8915 -0.2537 C.3 1 <0> 0.0125 15 H6 4.3450 5.6055 0.5116 H 1 <0> 0.0806 16 C8 3.6289 7.3920 -0.2444 C.2 1 <0> 0.3165 17 O3 4.0041 8.0392 -1.1923 O.2 1 <0> -0.4075 18 C9 2.3858 5.2500 -0.1183 C.3 1 <0> 0.0935 19 H7 1.7573 5.5618 -0.9524 H 1 <0> 0.1142 20 C10 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0549 21 H8 3.1558 3.4149 0.7064 H 1 <0> 0.1009 22 C11 1.1449 3.0852 0.0077 C.3 1 <0> 0.0836 23 H9 0.5164 3.3969 -0.8265 H 1 <0> 0.1068 24 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0458 25 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5650 26 O5 0.5456 3.5002 1.2368 O.3 1 <0> -0.5282 27 O6 3.1266 3.3116 -1.3569 O.3 1 <0> -0.5360 28 O7 1.7865 5.6651 1.1108 O.3 1 <0> -0.5220 29 O8 5.8654 5.6542 -3.8470 O.3 1 <0> -0.5210 30 O9 8.3496 4.3719 -3.9896 O.3 1 <0> -0.5478 31 O10 7.9527 7.1084 -3.5539 O.3 1 <0> -0.5261 32 O11 7.7323 8.6632 0.3424 O.3 1 <0> -0.5705 33 H10 9.2868 8.2710 -0.9608 H 1 <0> 0.0617 34 H11 7.7851 8.8596 -1.7136 H 1 <0> 0.0701 35 H12 3.1935 7.8885 0.6102 H 1 <0> 0.1013 36 H13 1.8401 1.2428 0.8812 H 1 <0> 0.0464 37 H14 1.8231 1.2523 -0.8987 H 1 <0> 0.0622 38 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.3813 39 H16 1.0519 3.2558 2.0235 H 1 <0> 0.3687 40 H17 2.6203 3.5560 -2.1436 H 1 <0> 0.3821 41 H18 2.2929 5.4206 1.8976 H 1 <0> 0.3756 42 H19 4.9029 5.7082 -3.9223 H 1 <0> 0.3802 43 H20 8.0647 3.4771 -4.2201 H 1 <0> 0.3857 44 H21 8.2954 6.8369 -4.4164 H 1 <0> 0.3835 45 H22 7.9807 9.5726 0.5577 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 2 25 16 35 1 26 18 19 1 27 18 20 1 28 18 28 1 29 20 21 1 30 20 22 1 31 20 27 1 32 22 23 1 33 22 24 1 34 22 26 1 35 24 25 1 36 24 36 1 37 24 37 1 38 25 38 1 39 26 39 1 40 27 40 1 41 28 41 1 42 29 42 1 43 30 43 1 44 31 44 1 45 32 45 1 @MOLECULE ZINC04556623 45 45 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal @ATOM 1 C1 7.2322 8.5368 -2.4446 C.3 1 <0> 0.0873 2 C2 6.4869 7.2014 -2.4896 C.3 1 <0> 0.0897 3 H1 5.4340 7.3799 -2.7080 H 1 <0> 0.1123 4 C3 7.0919 6.3156 -3.5819 C.3 1 <0> 0.0926 5 H2 8.1545 6.1710 -3.3865 H 1 <0> 0.0736 6 C4 6.3807 4.9590 -3.5805 C.3 1 <0> 0.0848 7 H3 6.8439 4.3037 -4.3181 H 1 <0> 0.0648 8 C5 6.5040 4.3316 -2.1885 C.3 1 <0> 0.0643 9 H4 7.5545 4.1460 -1.9644 H 1 <0> 0.0801 10 C6 5.9216 5.2940 -1.1501 C.3 1 <0> 0.2221 11 H5 6.0453 4.8715 -0.1530 H 1 <0> 0.1062 12 O1 6.6069 6.5458 -1.2256 O.3 1 <0> -0.3805 13 O2 4.5316 5.4951 -1.4135 O.3 1 <0> -0.3256 14 C7 3.8658 6.3003 -0.4386 C.3 1 <0> 0.0057 15 H6 4.5275 6.6149 0.2420 H 1 <0> 0.0852 16 C8 3.2367 7.4909 -1.1153 C.2 1 <0> 0.3322 17 O3 3.2814 7.5955 -2.3175 O.2 1 <0> -0.4185 18 C9 2.7795 5.4725 0.2508 C.3 1 <0> 0.0819 19 H7 2.0582 5.1296 -0.4910 H 1 <0> 0.1121 20 C10 3.4182 4.2638 0.9378 C.3 1 <0> 0.0560 21 H8 4.1394 4.6067 1.6797 H 1 <0> 0.0994 22 C11 2.3319 3.4360 1.6273 C.3 1 <0> 0.0852 23 H9 1.6106 3.0931 0.8854 H 1 <0> 0.1060 24 C12 2.9706 2.2273 2.3143 C.3 1 <0> 0.0464 25 O4 1.9465 1.3925 2.8586 O.3 1 <0> -0.5651 26 O5 1.6661 4.2412 2.6022 O.3 1 <0> -0.5282 27 O6 4.0840 3.4586 -0.0371 O.3 1 <0> -0.5451 28 O7 2.1137 6.2777 1.2257 O.3 1 <0> -0.5266 29 O8 5.7822 3.0988 -2.1547 O.3 1 <0> -0.5445 30 O9 5.0008 5.1424 -3.9035 O.3 1 <0> -0.5212 31 O10 6.9214 6.9429 -4.8544 O.3 1 <0> -0.5423 32 O11 6.5956 9.4062 -1.5060 O.3 1 <0> -0.5681 33 H10 8.2647 8.3665 -2.1398 H 1 <0> 0.0491 34 H11 7.2161 8.9954 -3.4333 H 1 <0> 0.0715 35 H12 2.7458 8.2505 -0.5250 H 1 <0> 0.1053 36 H13 3.6252 2.5690 3.1161 H 1 <0> 0.0454 37 H14 3.5523 1.6613 1.5867 H 1 <0> 0.0623 38 H15 2.2797 0.6049 3.3102 H 1 <0> 0.3810 39 H16 2.2483 4.5816 3.2952 H 1 <0> 0.3684 40 H17 3.5017 3.1182 -0.7300 H 1 <0> 0.3885 41 H18 2.6959 6.6181 1.9187 H 1 <0> 0.3742 42 H19 5.8133 2.6481 -1.2997 H 1 <0> 0.3874 43 H20 4.4885 4.3224 -3.9206 H 1 <0> 0.3807 44 H21 7.2823 6.4357 -5.5944 H 1 <0> 0.3830 45 H22 7.0159 10.2733 -1.4252 H 1 <0> 0.3813 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 2 25 16 35 1 26 18 19 1 27 18 20 1 28 18 28 1 29 20 21 1 30 20 22 1 31 20 27 1 32 22 23 1 33 22 24 1 34 22 26 1 35 24 25 1 36 24 36 1 37 24 37 1 38 25 38 1 39 26 39 1 40 27 40 1 41 28 41 1 42 29 42 1 43 30 43 1 44 31 44 1 45 32 45 1 @MOLECULE ZINC04556624 45 45 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal @ATOM 1 C1 -3.0619 2.8948 5.5480 C.3 1 <0> 0.0911 2 C2 -3.5260 2.8706 4.0903 C.3 1 <0> 0.1139 3 H1 -3.4882 3.8797 3.6800 H 1 <0> 0.0731 4 C3 -4.9619 2.3444 4.0201 C.3 1 <0> 0.0906 5 H2 -5.0082 1.3514 4.4671 H 1 <0> 0.0864 6 C4 -5.3978 2.2666 2.5537 C.3 1 <0> 0.0827 7 H3 -5.3993 3.2667 2.1202 H 1 <0> 0.0793 8 C5 -4.4146 1.3770 1.7868 C.3 1 <0> 0.0653 9 H4 -4.6854 1.3606 0.7311 H 1 <0> 0.0791 10 C6 -2.9998 1.9406 1.9432 C.3 1 <0> 0.2265 11 H5 -2.9549 2.9375 1.5047 H 1 <0> 0.0595 12 O1 -2.6690 2.0152 3.3314 O.3 1 <0> -0.3643 13 O2 -2.0695 1.0846 1.2770 O.3 1 <0> -0.3250 14 C7 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0116 15 H6 -0.7423 2.5791 1.2723 H 1 <0> 0.0823 16 C8 0.0000 1.0800 2.4877 C.2 1 <0> 0.3190 17 O3 -0.5698 0.3736 3.2843 O.2 1 <0> -0.4117 18 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0936 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1145 20 C10 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0545 21 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.1016 22 C11 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.0837 23 H9 -0.0218 0.0093 -2.4963 H 1 <0> 0.1068 24 C12 -0.7766 1.6061 -3.7298 C.3 1 <0> 0.0457 25 O4 -0.1776 1.0508 -4.9024 O.3 1 <0> -0.5650 26 O5 1.3041 1.5939 -2.5005 O.3 1 <0> -0.5283 27 O6 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5362 28 O7 1.3279 1.5804 -0.0021 O.3 1 <0> -0.5217 29 O8 -4.4608 0.0495 2.3136 O.3 1 <0> -0.5368 30 O9 -6.7105 1.7074 2.4742 O.3 1 <0> -0.5475 31 O10 -5.8300 3.2291 4.7313 O.3 1 <0> -0.5580 32 O11 -1.7663 3.4927 5.6255 O.3 1 <0> -0.5690 33 H10 -3.7661 3.4753 6.1439 H 1 <0> 0.0748 34 H11 -3.0152 1.8756 5.9314 H 1 <0> 0.0576 35 H12 1.0320 1.3541 2.6502 H 1 <0> 0.1032 36 H13 -1.8223 1.3032 -3.6778 H 1 <0> 0.0622 37 H14 -0.7148 2.6936 -3.7705 H 1 <0> 0.0466 38 H15 -0.5968 1.3297 -5.7280 H 1 <0> 0.3815 39 H16 1.3673 2.5588 -2.4959 H 1 <0> 0.3689 40 H17 -2.1566 0.1331 -1.2259 H 1 <0> 0.3820 41 H18 1.3912 2.5454 0.0024 H 1 <0> 0.3762 42 H19 -3.8582 -0.5681 1.8770 H 1 <0> 0.3870 43 H20 -7.0505 1.6285 1.5724 H 1 <0> 0.3858 44 H21 -6.7578 2.9566 4.7282 H 1 <0> 0.3927 45 H22 -1.4086 3.5414 6.5226 H 1 <0> 0.3838 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 2 25 16 35 1 26 18 19 1 27 18 20 1 28 18 28 1 29 20 21 1 30 20 22 1 31 20 27 1 32 22 23 1 33 22 24 1 34 22 26 1 35 24 25 1 36 24 36 1 37 24 37 1 38 25 38 1 39 26 39 1 40 27 40 1 41 28 41 1 42 29 42 1 43 30 43 1 44 31 44 1 45 32 45 1 @MOLECULE ZINC04556625 45 45 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal @ATOM 1 C1 7.2323 8.5363 -2.4451 C.3 1 <0> 0.0858 2 C2 6.4868 7.2009 -2.4899 C.3 1 <0> 0.0976 3 H1 5.4340 7.3795 -2.7082 H 1 <0> 0.1120 4 C3 7.0918 6.3149 -3.5820 C.3 1 <0> 0.0859 5 H2 6.9617 6.7933 -4.5527 H 1 <0> 0.0812 6 C4 6.3804 4.9583 -3.5804 C.3 1 <0> 0.0881 7 H3 6.8435 4.3029 -4.3180 H 1 <0> 0.0645 8 C5 6.5037 4.3309 -2.1882 C.3 1 <0> 0.0680 9 H4 7.5542 4.1453 -1.9641 H 1 <0> 0.0847 10 C6 5.9215 5.2938 -1.1500 C.3 1 <0> 0.2252 11 H5 6.0452 4.8714 -0.1529 H 1 <0> 0.1032 12 O1 6.6069 6.5454 -1.2257 O.3 1 <0> -0.3762 13 O2 4.5315 5.4949 -1.4134 O.3 1 <0> -0.3293 14 C7 3.8659 6.3004 -0.4386 C.3 1 <0> 0.0053 15 H6 4.5277 6.6151 0.2418 H 1 <0> 0.0854 16 C8 3.2366 7.4908 -1.1155 C.2 1 <0> 0.3352 17 O3 3.2814 7.5952 -2.3177 O.2 1 <0> -0.4237 18 C9 2.7795 5.4727 0.2511 C.3 1 <0> 0.0821 19 H7 2.0582 5.1297 -0.4906 H 1 <0> 0.1119 20 C10 3.4183 4.2642 0.9383 C.3 1 <0> 0.0558 21 H8 4.1397 4.6072 1.6801 H 1 <0> 0.0993 22 C11 2.3320 3.4365 1.6281 C.3 1 <0> 0.0853 23 H9 1.6107 3.0935 0.8864 H 1 <0> 0.1059 24 C12 2.9708 2.2280 2.3153 C.3 1 <0> 0.0463 25 O4 1.9468 1.3933 2.8599 O.3 1 <0> -0.5652 26 O5 1.6664 4.2420 2.6029 O.3 1 <0> -0.5285 27 O6 4.0840 3.4587 -0.0364 O.3 1 <0> -0.5441 28 O7 2.1139 6.2782 1.2259 O.3 1 <0> -0.5271 29 O8 5.7818 3.0982 -2.1539 O.3 1 <0> -0.5488 30 O9 5.0005 5.1418 -3.9033 O.3 1 <0> -0.5310 31 O10 8.4845 6.1241 -3.3251 O.3 1 <0> -0.5479 32 O11 6.5958 9.4058 -1.5065 O.3 1 <0> -0.5693 33 H10 8.2648 8.3660 -2.1403 H 1 <0> 0.0623 34 H11 7.2162 8.9947 -3.4339 H 1 <0> 0.0591 35 H12 2.7457 8.2505 -0.5254 H 1 <0> 0.1056 36 H13 3.6255 2.5699 3.1169 H 1 <0> 0.0455 37 H14 3.5525 1.6618 1.5878 H 1 <0> 0.0624 38 H15 2.2799 0.6059 3.3116 H 1 <0> 0.3810 39 H16 2.2487 4.5825 3.2957 H 1 <0> 0.3684 40 H17 3.5017 3.1182 -0.7293 H 1 <0> 0.3880 41 H18 2.6962 6.6187 1.9188 H 1 <0> 0.3744 42 H19 5.8128 2.6478 -1.2987 H 1 <0> 0.3866 43 H20 4.4882 4.3218 -3.9204 H 1 <0> 0.3867 44 H21 8.9330 5.5709 -3.9794 H 1 <0> 0.3804 45 H22 7.0162 10.2729 -1.4259 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 2 25 16 35 1 26 18 19 1 27 18 20 1 28 18 28 1 29 20 21 1 30 20 22 1 31 20 27 1 32 22 23 1 33 22 24 1 34 22 26 1 35 24 25 1 36 24 36 1 37 24 37 1 38 25 38 1 39 26 39 1 40 27 40 1 41 28 41 1 42 29 42 1 43 30 43 1 44 31 44 1 45 32 45 1 @MOLECULE ZINC13436558 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2526 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4304 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1385 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.2926 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4423 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2930 7 H1 -2.6355 3.2580 0.6527 H 1 <0> 0.1102 8 C5 -1.9903 3.6487 -1.3994 C.3 1 <0> -0.1922 9 C6 -1.7969 5.1768 -1.2438 C.3 1 <0> 0.0835 10 H2 -2.7605 5.6739 -1.1326 H 1 <0> 0.0810 11 C7 -0.9629 5.3227 0.0438 C.3 1 <0> 0.0827 12 H3 -1.5314 5.8737 0.7931 H 1 <0> 0.0979 13 O1 -0.6812 3.9967 0.5259 O.3 1 <0> -0.3400 14 C8 0.3431 6.0585 -0.2629 C.3 1 <0> 0.1468 15 O2 1.0553 6.2919 0.9538 O.3 1 <0> -0.7662 16 P1 2.4768 7.0459 1.0069 P.3 1 <0> 2.2824 17 O3 3.4737 6.3322 0.0668 O.2 1 <0> -1.1157 18 O4 2.2996 8.5118 0.5524 O.3 1 <0> -1.1305 19 O5 3.0442 7.0160 2.5133 O.3 1 <0> -1.0912 20 P2 4.4862 7.2992 3.1711 P.3 1 <0> 2.2114 21 O6 5.6054 6.6966 2.2554 O.2 1 <0> -1.1919 22 O7 4.7018 8.8446 3.3111 O.3 1 <0> -1.2044 23 O8 4.5544 6.6321 4.5870 O.3 1 <0> -1.2039 24 O9 -1.0878 5.7079 -2.3650 O.3 1 <0> -0.5351 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5680 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4262 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6390 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6572 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5974 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5156 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8261 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2339 33 H6 -1.2579 3.2324 -2.0911 H 1 <0> 0.0982 34 H7 -3.0049 3.4159 -1.7227 H 1 <0> 0.0910 35 H8 0.9540 5.4511 -0.9307 H 1 <0> 0.0616 36 H9 0.1193 7.0118 -0.7416 H 1 <0> 0.0692 37 H10 -1.5432 5.5904 -3.2100 H 1 <0> 0.3731 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4121 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4135 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 24 37 1 34 25 27 2 35 26 31 1 36 27 31 1 37 27 28 1 38 28 29 am 39 28 39 1 40 29 30 2 41 31 38 1 @MOLECULE ZINC08036015 55 54 0 0 0 SMALL USER_CHARGES octadec-9-enamide @ATOM 1 C1 0.0625 2.5023 -8.6169 C.3 1 <0> -0.1544 2 C2 0.6195 1.7877 -7.3840 C.3 1 <0> -0.1260 3 C3 -0.1205 2.2727 -6.1358 C.3 1 <0> -0.1214 4 C4 0.4365 1.5582 -4.9028 C.3 1 <0> -0.1210 5 C5 -0.3035 2.0432 -3.6546 C.3 1 <0> -0.1206 6 C6 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1205 7 C7 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1139 8 C8 0.0704 1.0991 0.0595 C.3 1 <0> -0.1017 9 C9 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1600 10 C10 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1599 11 C11 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1018 12 C12 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1143 13 C13 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1199 14 C14 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1208 15 C15 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1200 16 C16 1.1656 -5.5496 5.4494 C.3 1 <0> -0.1067 17 C17 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1430 18 C18 1.9461 -7.6343 6.5420 C.2 1 <0> 0.5135 19 O1 2.0990 -6.9270 7.5152 O.2 1 <0> -0.5433 20 N1 2.2446 -8.9469 6.6092 N.am 1 <0> -0.8595 21 H1 0.5897 2.1567 -9.5062 H 1 <0> 0.0534 22 H2 -1.0002 2.2813 -8.7158 H 1 <0> 0.0533 23 H3 0.2014 3.5778 -8.5072 H 1 <0> 0.0533 24 H4 1.6823 2.0087 -7.2852 H 1 <0> 0.0602 25 H5 0.4807 0.7122 -7.4938 H 1 <0> 0.0602 26 H6 -1.1833 2.0518 -6.2346 H 1 <0> 0.0606 27 H7 0.0183 3.3483 -6.0260 H 1 <0> 0.0606 28 H8 1.4993 1.7791 -4.8040 H 1 <0> 0.0606 29 H9 0.2977 0.4826 -5.0126 H 1 <0> 0.0605 30 H10 -1.3663 1.8222 -3.7534 H 1 <0> 0.0607 31 H11 -0.1647 3.1187 -3.5449 H 1 <0> 0.0607 32 H12 1.3162 1.5496 -2.3228 H 1 <0> 0.0611 33 H13 0.1146 0.2531 -2.5314 H 1 <0> 0.0607 34 H14 -1.5493 1.5927 -1.2723 H 1 <0> 0.0615 35 H15 -0.3477 2.8892 -1.0637 H 1 <0> 0.0612 36 H16 -0.0684 0.0235 -0.0502 H 1 <0> 0.0758 37 H17 1.1332 1.3200 0.1583 H 1 <0> 0.0678 38 H18 -0.7375 2.6344 1.4931 H 1 <0> 0.1072 39 H19 -1.8206 1.0500 2.9228 H 1 <0> 0.1073 40 H20 -1.8742 -1.2605 1.6470 H 1 <0> 0.0676 41 H21 -0.2081 -0.9081 1.1292 H 1 <0> 0.0757 42 H22 0.5196 -0.8659 3.4992 H 1 <0> 0.0619 43 H23 -1.1465 -1.2183 4.0171 H 1 <0> 0.0616 44 H24 -1.0857 -3.3543 2.7591 H 1 <0> 0.0612 45 H25 0.5804 -3.0019 2.2413 H 1 <0> 0.0609 46 H26 1.3081 -2.9596 4.6114 H 1 <0> 0.0625 47 H27 -0.3580 -3.3120 5.1292 H 1 <0> 0.0625 48 H28 -0.2972 -5.4480 3.8712 H 1 <0> 0.0622 49 H29 1.3689 -5.0956 3.3534 H 1 <0> 0.0621 50 H30 2.0966 -5.0534 5.7235 H 1 <0> 0.0698 51 H31 0.4305 -5.4058 6.2413 H 1 <0> 0.0698 52 H32 0.4913 -7.5418 4.9834 H 1 <0> 0.0941 53 H33 2.1574 -7.1894 4.4655 H 1 <0> 0.0941 54 H34 2.1224 -9.5126 5.8308 H 1 <0> 0.4017 55 H35 2.5818 -9.3259 7.4361 H 1 <0> 0.4011 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 2 27 9 38 1 28 10 11 1 29 10 39 1 30 11 12 1 31 11 40 1 32 11 41 1 33 12 13 1 34 12 42 1 35 12 43 1 36 13 14 1 37 13 44 1 38 13 45 1 39 14 15 1 40 14 46 1 41 14 47 1 42 15 16 1 43 15 48 1 44 15 49 1 45 16 17 1 46 16 50 1 47 16 51 1 48 17 18 1 49 17 52 1 50 17 53 1 51 18 19 2 52 18 20 am 53 20 54 1 54 20 55 1 @MOLECULE ZINC08035017 58 57 0 0 0 SMALL USER_CHARGES N-(2-hydroxyethyl)hexadecanamide @ATOM 1 C1 -5.8075 19.0315 12.0746 C.3 1 <0> -0.1543 2 C2 -5.1659 18.5871 10.7586 C.3 1 <0> -0.1262 3 C3 -5.0244 17.0637 10.7491 C.3 1 <0> -0.1212 4 C4 -4.3827 16.6193 9.4332 C.3 1 <0> -0.1212 5 C5 -4.2413 15.0959 9.4236 C.3 1 <0> -0.1206 6 C6 -3.5996 14.6515 8.1077 C.3 1 <0> -0.1208 7 C7 -3.4581 13.1281 8.0982 C.3 1 <0> -0.1204 8 C8 -2.8165 12.6837 6.7822 C.3 1 <0> -0.1208 9 C9 -2.6750 11.1603 6.7727 C.3 1 <0> -0.1203 10 C10 -2.0333 10.7159 5.4567 C.3 1 <0> -0.1211 11 C11 -1.8918 9.1925 5.4472 C.3 1 <0> -0.1199 12 C12 -1.2502 8.7481 4.1313 C.3 1 <0> -0.1207 13 C13 -1.1087 7.2247 4.1217 C.3 1 <0> -0.1201 14 C14 -0.4670 6.7803 2.8058 C.3 1 <0> -0.1050 15 C15 -0.3256 5.2569 2.7963 C.3 1 <0> -0.1404 16 C16 0.3065 4.8192 1.5001 C.2 1 <0> 0.5101 17 O1 0.6135 5.6445 0.6661 O.2 1 <0> -0.5411 18 N1 0.5305 3.5107 1.2677 N.am 1 <0> -0.7288 19 C17 1.1449 3.0852 0.0077 C.3 1 <0> 0.1176 20 C18 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0628 21 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5723 22 H1 -5.9083 20.1168 12.0814 H 1 <0> 0.0534 23 H2 -6.7924 18.5745 12.1711 H 1 <0> 0.0533 24 H3 -5.1790 18.7197 12.9087 H 1 <0> 0.0533 25 H4 -4.1810 19.0441 10.6621 H 1 <0> 0.0602 26 H5 -5.7944 18.8989 9.9244 H 1 <0> 0.0603 27 H6 -6.0093 16.6067 10.8456 H 1 <0> 0.0605 28 H7 -4.3959 16.7519 11.5833 H 1 <0> 0.0605 29 H8 -3.3979 17.0763 9.3366 H 1 <0> 0.0605 30 H9 -5.0113 16.9311 8.5990 H 1 <0> 0.0605 31 H10 -5.2261 14.6389 9.5201 H 1 <0> 0.0604 32 H11 -3.6127 14.7841 10.2578 H 1 <0> 0.0603 33 H12 -2.6147 15.1085 8.0112 H 1 <0> 0.0604 34 H13 -4.2281 14.9633 7.2735 H 1 <0> 0.0604 35 H14 -4.4430 12.6711 8.1947 H 1 <0> 0.0602 36 H15 -2.8296 12.8164 8.9323 H 1 <0> 0.0602 37 H16 -1.8316 13.1407 6.6857 H 1 <0> 0.0604 38 H17 -3.4450 12.9955 5.9480 H 1 <0> 0.0604 39 H18 -3.6598 10.7033 6.8692 H 1 <0> 0.0602 40 H19 -2.0465 10.8486 7.6069 H 1 <0> 0.0601 41 H20 -1.0484 11.1729 5.3602 H 1 <0> 0.0606 42 H21 -2.6618 11.0277 4.6226 H 1 <0> 0.0607 43 H22 -2.8767 8.7355 5.5437 H 1 <0> 0.0605 44 H23 -1.2633 8.8808 6.2814 H 1 <0> 0.0603 45 H24 -0.2653 9.2051 4.0347 H 1 <0> 0.0620 46 H25 -1.8787 9.0599 3.2971 H 1 <0> 0.0621 47 H26 -2.0936 6.7677 4.2183 H 1 <0> 0.0620 48 H27 -0.4802 6.9130 4.9559 H 1 <0> 0.0618 49 H28 0.5178 7.2373 2.7093 H 1 <0> 0.0693 50 H29 -1.0956 7.0921 1.9716 H 1 <0> 0.0695 51 H30 -1.3104 4.8000 2.8928 H 1 <0> 0.0936 52 H31 0.3030 4.9452 3.6305 H 1 <0> 0.0929 53 H32 0.2849 2.8506 1.9348 H 1 <0> 0.4035 54 H33 2.1297 3.5421 -0.0888 H 1 <0> 0.0823 55 H34 0.5164 3.3969 -0.8265 H 1 <0> 0.0751 56 H35 1.8401 1.2428 0.8812 H 1 <0> 0.0540 57 H36 1.8231 1.2523 -0.8987 H 1 <0> 0.0648 58 H37 0.0021 -0.0041 0.0020 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 12 1 33 11 43 1 34 11 44 1 35 12 13 1 36 12 45 1 37 12 46 1 38 13 14 1 39 13 47 1 40 13 48 1 41 14 15 1 42 14 49 1 43 14 50 1 44 15 16 1 45 15 51 1 46 15 52 1 47 16 17 2 48 16 18 am 49 18 19 1 50 18 53 1 51 19 20 1 52 19 54 1 53 19 55 1 54 20 21 1 55 20 56 1 56 20 57 1 57 21 58 1 @MOLECULE ZINC00388057 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.0889 2 C2 1.1698 2.0876 0.0021 C.ar 1 <0> -0.1206 3 C3 2.3802 1.4115 -0.0130 C.ar 1 <0> 0.1227 4 C4 2.3976 0.0231 -0.0206 C.ar 1 <0> -0.0552 5 C5 1.2087 -0.6816 -0.0130 C.ar 1 <0> -0.0886 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0353 7 Cl1 -1.4901 -0.8912 0.0120 Cl 1 <0> -0.0515 8 Cl2 3.9112 -0.8267 -0.0401 Cl 1 <0> -0.0419 9 O1 3.5483 2.1069 -0.0209 O.3 1 <0> -0.4838 10 H1 -0.9594 1.9058 0.0260 H 1 <0> 0.1462 11 H2 1.1542 3.1675 0.0077 H 1 <0> 0.1500 12 H3 1.2213 -1.7615 -0.0189 H 1 <0> 0.1491 13 H4 3.8948 2.3037 0.8602 H 1 <0> 0.3977 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 9 13 1 @MOLECULE ZINC13436561 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2408 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4329 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1442 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3025 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4443 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2974 7 H1 -2.6529 3.2590 -0.5394 H 1 <0> 0.1182 8 C5 -1.9648 3.6201 1.4996 C.3 1 <0> -0.1887 9 C6 -1.7640 5.1519 1.3404 C.3 1 <0> 0.0806 10 H2 -1.4082 5.5952 2.2704 H 1 <0> 0.0897 11 C7 -0.6789 5.2280 0.2449 C.3 1 <0> 0.0874 12 H3 0.2997 5.3711 0.7031 H 1 <0> 0.1098 13 O1 -0.7032 3.9893 -0.4766 O.3 1 <0> -0.3452 14 C8 -0.9814 6.3882 -0.7056 C.3 1 <0> 0.1349 15 O2 0.0863 6.5247 -1.6455 O.3 1 <0> -0.7643 16 P1 0.1016 7.6489 -2.7979 P.3 1 <0> 2.2829 17 O3 -1.1887 7.5401 -3.6407 O.2 1 <0> -1.1171 18 O4 0.1771 9.0495 -2.1502 O.3 1 <0> -1.1307 19 O5 1.3829 7.4268 -3.7472 O.3 1 <0> -1.0909 20 P2 1.8073 7.9763 -5.1998 P.3 1 <0> 2.2115 21 O6 0.5513 8.0017 -6.1359 O.2 1 <0> -1.1926 22 O7 2.3849 9.4260 -5.0616 O.3 1 <0> -1.2042 23 O8 2.8986 7.0358 -5.8156 O.3 1 <0> -1.2036 24 O9 -2.9725 5.7811 0.9094 O.3 1 <0> -0.5371 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5670 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4281 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6421 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6574 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5989 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5199 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8242 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2268 33 H6 -2.9752 3.3893 1.8371 H 1 <0> 0.0963 34 H7 -1.2208 3.1943 2.1728 H 1 <0> 0.0932 35 H8 -1.9111 6.1884 -1.2384 H 1 <0> 0.0623 36 H9 -1.0816 7.3103 -0.1331 H 1 <0> 0.0612 37 H10 -3.7090 5.6839 1.5285 H 1 <0> 0.3737 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4123 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4138 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 24 37 1 34 25 27 2 35 26 31 1 36 27 31 1 37 27 28 1 38 28 29 am 39 28 39 1 40 29 30 2 41 31 38 1 @MOLECULE ZINC04513857 35 37 0 0 0 SMALL USER_CHARGES [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 2.2998 0.0448 -0.0189 C.ar 1 <0> 0.3384 2 N1 2.3323 1.3651 -0.0117 N.ar 1 <0> -0.5804 3 C2 1.2129 2.0810 0.0017 C.ar 1 <0> 0.4298 4 C3 -0.0170 1.4007 0.0097 C.ar 1 <0> -0.0501 5 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3407 6 N2 1.1723 -0.6342 -0.0122 N.ar 1 <0> -0.4992 7 N3 -1.3114 -0.4002 0.0124 N.pl3 1 <0> -0.4500 8 C5 -2.0780 0.7268 0.0258 C.2 1 <0> 0.2950 9 N4 -1.3166 1.7823 0.0295 N.2 1 <0> -0.4775 10 C6 -1.8004 -1.7812 0.0092 C.3 1 <0> 0.2897 11 H1 -1.1386 -2.4186 0.5957 H 1 <0> 0.1043 12 C7 -1.9116 -2.3090 -1.4383 C.3 1 <0> 0.1337 13 H2 -1.0386 -2.9094 -1.6941 H 1 <0> 0.0776 14 C8 -3.1848 -3.1843 -1.4220 C.3 1 <0> 0.0662 15 H3 -2.9415 -4.2169 -1.6721 H 1 <0> 0.0773 16 C9 -3.6921 -3.0818 0.0335 C.3 1 <0> 0.0521 17 H4 -3.3236 -3.9209 0.6237 H 1 <0> 0.0829 18 O1 -3.1461 -1.8393 0.5302 O.3 1 <0> -0.3565 19 C10 -5.2213 -3.0420 0.0630 C.3 1 <0> 0.0826 20 O2 -5.6723 -3.0648 1.4187 O.3 1 <0> -0.5674 21 O3 -4.1597 -2.6670 -2.3297 O.3 1 <0> -0.5074 22 O4 -2.0583 -1.2242 -2.3569 O.3 1 <0> -0.7091 23 P1 -1.0119 -0.9343 -3.5457 P.3 1 <0> 2.1184 24 O5 -0.8618 -2.1489 -4.3779 O.2 1 <0> -1.1666 25 N5 1.2569 3.4641 0.0083 N.pl3 1 <0> -0.7536 26 H5 3.2334 -0.4980 -0.0304 H 1 <0> 0.1898 27 H6 -3.1579 0.7417 0.0356 H 1 <0> 0.2118 28 H7 -5.5704 -2.1297 -0.4208 H 1 <0> 0.0716 29 H8 -5.6176 -3.9085 -0.4664 H 1 <0> 0.0592 30 H9 -6.6344 -3.0417 1.5136 H 1 <0> 0.3750 31 H10 -4.9798 -3.1785 -2.3596 H 1 <0> 0.3527 32 H11 0.7887 3.8163 -0.8021 H 1 <0> 0.3641 33 H12 2.1120 3.9222 0.0026 H 1 <0> 0.3576 34 O6 -1.5565 0.2764 -4.4566 O.3 1 <0> -1.1785 35 O7 0.4157 -0.5338 -2.9183 O.3 1 <0> -1.1740 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 31 1 32 22 23 1 33 23 24 2 34 23 34 1 35 23 35 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC01530346 18 17 0 0 0 SMALL USER_CHARGES 6-oxohexanoic acid @ATOM 1 C1 2.7554 5.0768 0.0030 C.3 1 <0> -0.1144 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0991 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.1587 4 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6423 6 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1825 7 C6 4.2750 7.0364 -0.0010 C.2 1 <0> 0.3471 8 O2 4.9060 7.6119 0.8528 O.2 1 <0> -0.4736 9 H1 2.2476 5.4646 -0.8801 H 1 <0> 0.0665 10 H2 2.2646 5.4550 0.8998 H 1 <0> 0.0614 11 H3 3.2039 3.1603 0.8785 H 1 <0> 0.0616 12 H4 3.1869 3.1698 -0.9014 H 1 <0> 0.0629 13 H5 0.7272 3.4820 -0.8762 H 1 <0> 0.0635 14 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0627 15 H7 4.6825 5.1749 0.8017 H 1 <0> 0.0761 16 H8 4.7074 5.1524 -0.9053 H 1 <0> 0.0979 17 H9 3.7526 7.6009 -0.7592 H 1 <0> 0.0925 18 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7783 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 18 1 13 6 7 1 14 6 15 1 15 6 16 1 16 7 8 2 17 7 17 1 @MOLECULE ZINC03977916 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3026 -0.0396 0.7495 C.3 1 <0> -0.2091 2 C2 -0.8490 -0.1929 0.3827 C.2 1 <0> 0.3655 3 O1 0.0082 0.0459 1.1991 O.2 1 <0> -0.4557 4 C3 -0.4659 -0.6433 -0.9999 C.3 1 <0> -0.1431 5 H1 -1.0917 -0.1865 -1.7583 H 1 <0> 0.1014 6 C4 1.0401 -0.3715 -1.2730 C.3 1 <0> -0.1188 7 C5 1.5460 -1.5724 -2.1156 C.3 1 <0> -0.1161 8 C6 0.2818 -2.3903 -2.3929 C.3 1 <0> -0.0726 9 H2 -0.2560 -1.8751 -3.2170 H 1 <0> 0.0684 10 C7 -0.5380 -2.1895 -1.1011 C.3 1 <0> -0.0369 11 C8 -1.9292 -2.7366 -1.2804 C.3 1 <0> -0.1069 12 C9 -1.9150 -4.1240 -1.9298 C.3 1 <0> -0.1102 13 C10 -0.5268 -4.7331 -2.0148 C.3 1 <0> -0.0680 14 H3 -0.1436 -4.9274 -1.0089 H 1 <0> 0.0818 15 C11 0.4454 -3.8243 -2.7748 C.3 1 <0> -0.0672 16 H4 0.2387 -3.9301 -3.8575 H 1 <0> 0.0713 17 C12 1.8600 -4.3595 -2.5218 C.3 1 <0> -0.0832 18 C13 1.8932 -5.7927 -2.9821 C.2 1 <0> -0.1425 19 C14 0.8350 -6.5368 -3.0832 C.2 1 <0> -0.1132 20 C15 -0.5557 -6.0929 -2.7166 C.3 1 <0> -0.0205 21 C16 -1.4613 -6.0840 -3.9347 C.3 1 <0> -0.0967 22 C17 -0.9725 -7.0397 -5.0200 C.3 1 <0> -0.1681 23 C18 -0.2593 -8.2297 -4.4250 C.2 1 <0> 0.3669 24 O2 -0.6637 -9.3552 -4.6022 O.2 1 <0> -0.4579 25 C19 0.9852 -7.9633 -3.5940 C.3 1 <0> -0.1361 26 C20 -1.1199 -7.0988 -1.7080 C.3 1 <0> -0.1490 27 C21 0.1452 -2.7616 0.1426 C.3 1 <0> -0.1519 28 H5 -2.6286 0.9762 0.5259 H 1 <0> 0.0951 29 H6 -2.8992 -0.7475 0.1742 H 1 <0> 0.0859 30 H7 -2.4315 -0.2365 1.8138 H 1 <0> 0.0838 31 H8 1.1535 0.5519 -1.8407 H 1 <0> 0.0642 32 H9 1.5902 -0.3086 -0.3375 H 1 <0> 0.0820 33 H10 1.9755 -1.2178 -3.0514 H 1 <0> 0.0655 34 H11 2.2716 -2.1525 -1.5554 H 1 <0> 0.0721 35 H12 -2.4297 -2.8002 -0.3032 H 1 <0> 0.0622 36 H13 -2.5189 -2.0499 -1.9044 H 1 <0> 0.0658 37 H14 -2.5729 -4.7870 -1.3534 H 1 <0> 0.0636 38 H15 -2.3394 -4.0443 -2.9392 H 1 <0> 0.0646 39 H16 2.5816 -3.7771 -3.0903 H 1 <0> 0.0765 40 H17 2.0909 -4.3134 -1.4607 H 1 <0> 0.0780 41 H18 2.8481 -6.2220 -3.2415 H 1 <0> 0.1069 42 H19 -2.4698 -6.3724 -3.6355 H 1 <0> 0.0722 43 H20 -1.4945 -5.0744 -4.3500 H 1 <0> 0.0781 44 H21 -1.8310 -7.3916 -5.5960 H 1 <0> 0.0864 45 H22 -0.2934 -6.5095 -5.6880 H 1 <0> 0.0962 46 H23 1.8767 -8.0436 -4.2210 H 1 <0> 0.1063 47 H24 1.0526 -8.6656 -2.7651 H 1 <0> 0.1032 48 H25 -2.1240 -6.7936 -1.4134 H 1 <0> 0.0627 49 H26 -1.1601 -8.0877 -2.1647 H 1 <0> 0.0525 50 H27 -0.4771 -7.1306 -0.8283 H 1 <0> 0.0592 51 H28 -0.4950 -2.6089 1.0114 H 1 <0> 0.0519 52 H29 0.3198 -3.8284 0.0028 H 1 <0> 0.0679 53 H30 1.0975 -2.2550 0.2994 H 1 <0> 0.0656 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 2 36 18 41 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 26 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 2 48 23 25 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC13436564 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2500 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4300 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1393 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.2940 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4434 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2949 7 H1 -2.6355 3.2580 0.6527 H 1 <0> 0.1116 8 C5 -1.9903 3.6487 -1.3994 C.3 1 <0> -0.1880 9 C6 -1.7969 5.1768 -1.2438 C.3 1 <0> 0.0780 10 H2 -1.2540 5.5815 -2.0979 H 1 <0> 0.0919 11 C7 -0.9629 5.3227 0.0438 C.3 1 <0> 0.0867 12 H3 -1.5314 5.8737 0.7931 H 1 <0> 0.1000 13 O1 -0.6812 3.9967 0.5259 O.3 1 <0> -0.3404 14 C8 0.3431 6.0585 -0.2629 C.3 1 <0> 0.1370 15 O2 1.0553 6.2919 0.9538 O.3 1 <0> -0.7589 16 P1 2.4768 7.0459 1.0069 P.3 1 <0> 2.2798 17 O3 3.4737 6.3322 0.0668 O.2 1 <0> -1.1140 18 O4 2.2996 8.5118 0.5524 O.3 1 <0> -1.1283 19 O5 3.0442 7.0160 2.5133 O.3 1 <0> -1.0900 20 P2 4.4862 7.2992 3.1711 P.3 1 <0> 2.2107 21 O6 5.6054 6.6966 2.2554 O.2 1 <0> -1.1915 22 O7 4.7018 8.8446 3.3111 O.3 1 <0> -1.2038 23 O8 4.5544 6.6321 4.5870 O.3 1 <0> -1.2031 24 O9 -3.0604 5.8289 -1.1011 O.3 1 <0> -0.5518 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5674 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4265 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6391 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6573 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5976 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5160 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8259 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2339 33 H6 -1.2579 3.2324 -2.0911 H 1 <0> 0.0959 34 H7 -3.0049 3.4159 -1.7227 H 1 <0> 0.0942 35 H8 0.9540 5.4511 -0.9307 H 1 <0> 0.0595 36 H9 0.1193 7.0118 -0.7416 H 1 <0> 0.0668 37 H10 -3.6476 5.7195 -1.8616 H 1 <0> 0.3756 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4121 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4135 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 24 37 1 34 25 27 2 35 26 31 1 36 27 31 1 37 27 28 1 38 28 29 am 39 28 39 1 40 29 30 2 41 31 38 1 @MOLECULE ZINC04513860 35 37 0 0 0 SMALL USER_CHARGES [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 2.1890 7.8798 1.0745 C.ar 1 <0> 0.3465 2 N1 3.4362 8.2458 1.3083 N.ar 1 <0> -0.5504 3 C2 4.3638 7.3548 1.6425 C.ar 1 <0> 0.4315 4 C3 3.9893 6.0040 1.7432 C.ar 1 <0> -0.1062 5 C4 2.6505 5.6658 1.4841 C.ar 1 <0> 0.3111 6 N2 1.7931 6.6272 1.1563 N.ar 1 <0> -0.4696 7 N3 2.5644 4.3069 1.6517 N.pl3 1 <0> -0.4753 8 C5 3.8032 3.8591 2.0024 C.2 1 <0> 0.2587 9 N4 4.6390 4.8555 2.0498 N.2 1 <0> -0.4804 10 C6 1.3604 3.4880 1.4897 C.3 1 <0> 0.2796 11 H1 0.4862 4.0376 1.8388 H 1 <0> 0.1459 12 C7 1.1819 3.1063 0.0075 C.3 1 <0> 0.1509 13 H2 1.9746 3.5460 -0.5979 H 1 <0> 0.0737 14 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0673 15 H3 1.8662 1.2163 -0.8577 H 1 <0> 0.0843 16 C9 2.0355 1.2790 1.3253 C.3 1 <0> 0.0307 17 H4 3.1088 1.4200 1.1977 H 1 <0> 0.0841 18 O1 1.4975 2.2650 2.2324 O.3 1 <0> -0.3402 19 C10 1.7319 -0.1350 1.8246 C.3 1 <0> 0.0835 20 O2 2.5225 -0.4112 2.9825 O.3 1 <0> -0.5665 21 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5086 22 O4 -0.0992 3.5238 -0.4685 O.3 1 <0> -0.7124 23 P1 -0.2893 4.4878 -1.7439 P.3 1 <0> 2.1145 24 O5 0.4903 5.7299 -1.5441 O.2 1 <0> -1.1384 25 N5 5.6683 7.7479 1.8852 N.pl3 1 <0> -0.7571 26 H5 1.4669 8.6366 0.8056 H 1 <0> 0.2063 27 H6 4.0546 2.8290 2.2078 H 1 <0> 0.2149 28 H7 0.6749 -0.2111 2.0797 H 1 <0> 0.0683 29 H8 1.9696 -0.8555 1.0420 H 1 <0> 0.0630 30 H9 2.3814 -1.2928 3.3539 H 1 <0> 0.3763 31 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3557 32 H11 6.0437 8.1812 1.0659 H 1 <0> 0.3574 33 H12 6.3364 7.0880 2.1284 H 1 <0> 0.3731 34 O6 0.2314 3.7346 -3.0682 O.3 1 <0> -1.1989 35 O7 -1.8480 4.8538 -1.9125 O.3 1 <0> -1.1736 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 31 1 32 22 23 1 33 23 24 2 34 23 34 1 35 23 35 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC03977917 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2323 0.7666 0.4313 C.3 1 <0> -0.2093 2 C2 -0.0086 -0.0026 0.0045 C.2 1 <0> 0.3645 3 O1 0.9698 -0.0216 0.7121 O.2 1 <0> -0.4554 4 C3 -0.0060 -0.7479 -1.3053 C.3 1 <0> -0.1344 5 H1 -0.5984 -0.2094 -2.0450 H 1 <0> 0.0981 6 C4 1.4398 -0.9291 -1.8112 C.3 1 <0> -0.1177 7 C5 1.6826 -2.4515 -1.9048 C.3 1 <0> -0.1223 8 C6 0.2526 -3.0485 -2.0667 C.3 1 <0> -0.0733 9 H2 0.2109 -4.1013 -1.7874 H 1 <0> 0.0849 10 C7 -0.5638 -2.1636 -1.1095 C.3 1 <0> -0.0361 11 C8 -2.0527 -2.2440 -1.3598 C.3 1 <0> -0.1095 12 C9 -2.3729 -1.9309 -2.8194 C.3 1 <0> -0.1211 13 C10 -1.6624 -2.9555 -3.7144 C.3 1 <0> -0.0655 14 H3 -1.9873 -3.9620 -3.4510 H 1 <0> 0.0774 15 C11 -0.1449 -2.8280 -3.5301 C.3 1 <0> -0.0714 16 H4 0.1731 -1.8360 -3.8507 H 1 <0> 0.0788 17 C12 0.5540 -3.9062 -4.3711 C.3 1 <0> -0.0859 18 C13 0.0662 -3.8539 -5.7871 C.2 1 <0> -0.1409 19 C14 -1.0595 -3.3189 -6.1371 C.2 1 <0> -0.1145 20 C15 -2.0330 -2.6578 -5.1642 C.3 1 <0> -0.0198 21 C16 -2.1537 -1.1595 -5.4027 C.3 1 <0> -0.0966 22 C17 -1.9092 -0.8040 -6.8668 C.3 1 <0> -0.1661 23 C18 -2.2714 -1.9623 -7.7663 C.2 1 <0> 0.3634 24 O2 -3.1576 -1.8710 -8.5815 O.2 1 <0> -0.4567 25 C19 -1.4563 -3.2973 -7.6076 C.3 1 <0> -0.1287 26 C20 -3.4149 -3.2611 -5.4233 C.3 1 <0> -0.1525 27 C21 -0.2946 -2.6090 0.3292 C.3 1 <0> -0.1560 28 H5 -1.1672 1.7888 0.0587 H 1 <0> 0.0955 29 H6 -2.1228 0.2875 0.0242 H 1 <0> 0.0855 30 H7 -1.2920 0.7796 1.5195 H 1 <0> 0.0839 31 H8 1.5521 -0.4714 -2.7941 H 1 <0> 0.0668 32 H9 2.1412 -0.4811 -1.1073 H 1 <0> 0.0771 33 H10 2.2967 -2.6883 -2.7736 H 1 <0> 0.0699 34 H11 2.1504 -2.8211 -0.9922 H 1 <0> 0.0668 35 H12 -2.4028 -3.2487 -1.1231 H 1 <0> 0.0685 36 H13 -2.5638 -1.5261 -0.7183 H 1 <0> 0.0646 37 H14 -3.4496 -1.9919 -2.9782 H 1 <0> 0.0678 38 H15 -2.0224 -0.9280 -3.0631 H 1 <0> 0.0706 39 H16 1.6306 -3.7367 -4.3534 H 1 <0> 0.0743 40 H17 0.3382 -4.8885 -3.9507 H 1 <0> 0.0751 41 H18 0.6877 -4.2858 -6.5575 H 1 <0> 0.1067 42 H19 -3.1544 -0.8333 -5.1193 H 1 <0> 0.0745 43 H20 -1.4224 -0.6402 -4.7832 H 1 <0> 0.0777 44 H21 -2.5174 0.0606 -7.1326 H 1 <0> 0.0877 45 H22 -0.8564 -0.5576 -7.0053 H 1 <0> 0.0962 46 H23 -0.5680 -3.2817 -8.2390 H 1 <0> 0.1033 47 H24 -2.0760 -4.1621 -7.8450 H 1 <0> 0.1001 48 H25 -4.1407 -2.8109 -4.7461 H 1 <0> 0.0621 49 H26 -3.7095 -3.0649 -6.4542 H 1 <0> 0.0541 50 H27 -3.3790 -4.3373 -5.2542 H 1 <0> 0.0591 51 H28 -0.8718 -1.9893 1.0155 H 1 <0> 0.0529 52 H29 -0.5878 -3.6521 0.4476 H 1 <0> 0.0600 53 H30 0.7676 -2.5029 0.5497 H 1 <0> 0.0657 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 2 36 18 41 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 26 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 2 48 23 25 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC02569310 20 20 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 1.1048 4.7270 -1.9237 C.3 1 <0> 0.0843 2 C2 1.8473 3.5374 -1.3118 C.3 1 <0> 0.0879 3 H1 2.8924 3.7927 -1.1365 H 1 <0> 0.0958 4 C3 1.1714 3.1025 0.0075 C.3 1 <0> 0.0884 5 H2 0.1250 3.4074 0.0216 H 1 <0> 0.0899 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0521 7 H3 1.8711 1.2172 0.8511 H 1 <0> 0.0945 8 C5 2.0180 1.2480 -1.3257 C.3 1 <0> 0.2118 9 H4 1.6203 0.3367 -1.7723 H 1 <0> 0.1070 10 O1 1.7472 2.3841 -2.1753 O.3 1 <0> -0.3645 11 O2 3.4232 1.1200 -1.0992 O.3 1 <0> -0.5662 12 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5470 13 O4 1.8662 3.6496 1.1301 O.3 1 <0> -0.5472 14 O5 1.8109 5.1867 -3.0778 O.3 1 <0> -0.5660 15 H5 0.0996 4.4188 -2.2115 H 1 <0> 0.0581 16 H6 1.0423 5.5320 -1.1914 H 1 <0> 0.0676 17 H7 3.9337 0.9227 -1.8964 H 1 <0> 0.3922 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3882 19 H9 1.5206 3.3604 1.9856 H 1 <0> 0.3885 20 H10 1.3962 5.9412 -3.5180 H 1 <0> 0.3845 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC01529162 22 22 0 0 0 SMALL USER_CHARGES 2-(3-carboxy-3-oxo-prop-1-enyl)benzoic acid @ATOM 1 C1 2.4705 1.2645 -0.0483 C.ar 1 <0> -0.1292 2 C2 1.3569 2.0878 -0.0280 C.ar 1 <0> -0.1377 3 C3 0.0854 1.5474 0.0149 C.ar 1 <0> -0.0859 4 C4 -0.0840 0.1655 0.0380 C.ar 1 <0> -0.0974 5 C5 1.0500 -0.6752 0.0173 C.ar 1 <0> -0.0416 6 C6 2.3266 -0.1080 -0.0261 C.ar 1 <0> -0.1195 7 C7 0.8894 -2.1347 0.0417 C.2 1 <0> -0.0364 8 C8 1.9793 -2.9351 0.1439 C.2 1 <0> -0.2421 9 C9 1.8246 -4.3412 0.1674 C.2 1 <0> 0.3408 10 O1 0.7146 -4.8319 0.0960 O.2 1 <0> -0.4495 11 C10 3.0231 -5.2215 0.2798 C.2 1 <0> 0.4363 12 O2 4.1306 -4.7319 0.3511 O.co2 1 <0> -0.6201 13 C11 -1.4404 -0.4167 0.0834 C.2 1 <0> 0.4894 14 O3 -1.5889 -1.6187 -0.0093 O.co2 1 <0> -0.6078 15 H1 3.4584 1.6996 -0.0823 H 1 <0> 0.1147 16 H2 1.4830 3.1603 -0.0462 H 1 <0> 0.1134 17 H3 -0.7772 2.1972 0.0260 H 1 <0> 0.1295 18 H4 3.1999 -0.7432 -0.0418 H 1 <0> 0.1278 19 H5 -0.0967 -2.5706 -0.0217 H 1 <0> 0.1851 20 H6 2.9654 -2.4992 0.2074 H 1 <0> 0.1240 21 O4 2.8760 -6.5589 0.3022 O.co2 1 <0> -0.7359 22 O5 -2.5133 0.3855 0.2276 O.co2 1 <0> -0.7578 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 19 1 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 12 2 20 11 21 1 21 13 14 2 22 13 22 1 @MOLECULE ZINC13436567 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2429 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4324 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1432 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3020 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4438 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2942 7 H1 -2.6529 3.2590 -0.5394 H 1 <0> 0.1182 8 C5 -1.9648 3.6201 1.4996 C.3 1 <0> -0.1902 9 C6 -1.7640 5.1519 1.3404 C.3 1 <0> 0.0812 10 H2 -2.6849 5.6314 1.0082 H 1 <0> 0.0904 11 C7 -0.6789 5.2280 0.2449 C.3 1 <0> 0.0866 12 H3 0.2997 5.3711 0.7031 H 1 <0> 0.1098 13 O1 -0.7032 3.9893 -0.4766 O.3 1 <0> -0.3406 14 C8 -0.9814 6.3882 -0.7056 C.3 1 <0> 0.1275 15 O2 0.0863 6.5247 -1.6455 O.3 1 <0> -0.7583 16 P1 0.1016 7.6489 -2.7979 P.3 1 <0> 2.2808 17 O3 -1.1887 7.5401 -3.6407 O.2 1 <0> -1.1164 18 O4 0.1771 9.0495 -2.1502 O.3 1 <0> -1.1286 19 O5 1.3829 7.4268 -3.7472 O.3 1 <0> -1.0899 20 P2 1.8073 7.9763 -5.1998 P.3 1 <0> 2.2109 21 O6 0.5513 8.0017 -6.1359 O.2 1 <0> -1.1924 22 O7 2.3849 9.4260 -5.0616 O.3 1 <0> -1.2036 23 O8 2.8986 7.0358 -5.8156 O.3 1 <0> -1.2030 24 O9 -1.3020 5.7338 2.5610 O.3 1 <0> -0.5432 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5679 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4280 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6425 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6573 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5988 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5192 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8241 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2272 33 H6 -2.9752 3.3893 1.8371 H 1 <0> 0.0956 34 H7 -1.2208 3.1943 2.1728 H 1 <0> 0.0948 35 H8 -1.9111 6.1884 -1.2384 H 1 <0> 0.0545 36 H9 -1.0816 7.3103 -0.1331 H 1 <0> 0.0649 37 H10 -1.9154 5.6331 3.3017 H 1 <0> 0.3769 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4124 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4139 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 24 37 1 34 25 27 2 35 26 31 1 36 27 31 1 37 27 28 1 38 28 29 am 39 28 39 1 40 29 30 2 41 31 38 1 @MOLECULE ZINC04513863 35 37 0 0 0 SMALL USER_CHARGES [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -0.6632 3.5732 0.0283 C.ar 1 <0> 0.3489 2 N1 0.5858 4.0025 0.0187 N.ar 1 <0> -0.5755 3 C2 1.6060 3.1512 0.0041 C.ar 1 <0> 0.4230 4 C3 1.3285 1.7734 -0.0011 C.ar 1 <0> -0.0685 5 C4 -0.0165 1.3678 0.0096 C.ar 1 <0> 0.3320 6 N2 -0.9703 2.2934 0.0284 N.ar 1 <0> -0.4681 7 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4641 8 C5 1.3079 -0.3949 -0.0125 C.2 1 <0> 0.2656 9 N4 2.0845 0.6494 -0.0144 N.2 1 <0> -0.4717 10 C6 -1.1670 -0.8869 0.0089 C.3 1 <0> 0.2924 11 H1 -1.9656 -0.4626 -0.5996 H 1 <0> 0.1165 12 C7 -1.6579 -1.1180 1.4552 C.3 1 <0> 0.1399 13 H2 -0.8457 -0.9582 2.1644 H 1 <0> 0.0800 14 C8 -2.1081 -2.5960 1.4673 C.3 1 <0> 0.0646 15 H3 -3.1702 -2.6699 1.7012 H 1 <0> 0.0948 16 C9 -1.8360 -3.0830 0.0268 C.3 1 <0> 0.0546 17 H4 -2.7377 -2.9973 -0.5795 H 1 <0> 0.0904 18 O1 -0.8082 -2.2002 -0.4733 O.3 1 <0> -0.3626 19 C10 -1.3389 -4.5300 0.0387 C.3 1 <0> 0.0828 20 O2 -1.2047 -4.9986 -1.3046 O.3 1 <0> -0.5655 21 O3 -1.3343 -3.3475 2.4045 O.3 1 <0> -0.5404 22 O4 -2.7585 -0.2569 1.7541 O.3 1 <0> -0.7310 23 P1 -2.7249 0.8288 2.9425 P.3 1 <0> 2.1217 24 O5 -1.5548 1.7176 2.7657 O.2 1 <0> -1.1403 25 N5 2.9114 3.6106 -0.0064 N.pl3 1 <0> -0.7513 26 H5 -1.4624 4.2995 0.0398 H 1 <0> 0.1974 27 H6 1.6478 -1.4200 -0.0219 H 1 <0> 0.2165 28 H7 -0.3715 -4.5778 0.5386 H 1 <0> 0.0679 29 H8 -2.0547 -5.1556 0.5719 H 1 <0> 0.0622 30 H9 -0.8927 -5.9113 -1.3734 H 1 <0> 0.3750 31 H10 -1.5751 -4.2828 2.4531 H 1 <0> 0.3654 32 H11 3.3905 3.2719 0.8034 H 1 <0> 0.3600 33 H12 3.0901 4.5640 -0.0027 H 1 <0> 0.3601 34 O6 -4.0749 1.7053 2.9069 O.3 1 <0> -1.1742 35 O7 -2.6142 0.0711 4.3587 O.3 1 <0> -1.1987 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 31 1 32 22 23 1 33 23 24 2 34 23 34 1 35 23 35 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC04513866 35 37 0 0 0 SMALL USER_CHARGES [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -4.3374 2.0320 -1.1101 C.ar 1 <0> 0.3503 2 N1 -4.5575 2.5392 -2.3096 N.ar 1 <0> -0.5774 3 C2 -3.5513 2.8733 -3.1107 C.ar 1 <0> 0.4244 4 C3 -2.2371 2.6751 -2.6535 C.ar 1 <0> -0.0747 5 C4 -2.0560 2.1276 -1.3724 C.ar 1 <0> 0.3260 6 N2 -3.1247 1.8289 -0.6406 N.ar 1 <0> -0.4753 7 N3 -0.6995 2.0479 -1.1835 N.pl3 1 <0> -0.4584 8 C5 -0.1011 2.5220 -2.3128 C.2 1 <0> 0.2461 9 N4 -1.0050 2.8894 -3.1740 N.2 1 <0> -0.4681 10 C6 -0.0189 1.5406 0.0105 C.3 1 <0> 0.2829 11 H1 -0.5138 1.9008 0.9124 H 1 <0> 0.1454 12 C7 0.0138 -0.0038 -0.0046 C.3 1 <0> 0.1411 13 H2 -0.0546 -0.3972 1.0097 H 1 <0> 0.0917 14 C8 1.3870 -0.3442 -0.6258 C.3 1 <0> 0.0649 15 H3 1.2589 -0.9056 -1.5513 H 1 <0> 0.0909 16 C9 2.0215 1.0348 -0.9125 C.3 1 <0> 0.0292 17 H4 1.8280 1.3347 -1.9424 H 1 <0> 0.0883 18 O1 1.3693 1.9391 0.0055 O.3 1 <0> -0.3420 19 C10 3.5273 0.9943 -0.6445 C.3 1 <0> 0.0835 20 O2 4.1126 2.2411 -1.0255 O.3 1 <0> -0.5660 21 O3 2.1872 -1.0806 0.3013 O.3 1 <0> -0.5394 22 O4 -1.0441 -0.5191 -0.8153 O.3 1 <0> -0.7267 23 P1 -2.1947 -1.4889 -0.2430 P.3 1 <0> 2.1194 24 O5 -2.8528 -0.8437 0.9150 O.2 1 <0> -1.1410 25 N5 -3.7919 3.4045 -4.3657 N.pl3 1 <0> -0.7449 26 H5 -5.1842 1.7739 -0.4915 H 1 <0> 0.2007 27 H6 0.9657 2.5836 -2.4697 H 1 <0> 0.2138 28 H7 3.7028 0.8199 0.4170 H 1 <0> 0.0688 29 H8 3.9780 0.1890 -1.2245 H 1 <0> 0.0613 30 H9 5.0679 2.2870 -0.8830 H 1 <0> 0.3759 31 H10 3.0607 -1.3207 -0.0371 H 1 <0> 0.3647 32 H11 -3.3827 4.3149 -4.4263 H 1 <0> 0.3546 33 H12 -4.7034 3.5366 -4.6699 H 1 <0> 0.3615 34 O6 -3.2854 -1.7654 -1.3946 O.3 1 <0> -1.1724 35 O7 -1.5389 -2.8841 0.2212 O.3 1 <0> -1.1991 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 31 1 32 22 23 1 33 23 24 2 34 23 34 1 35 23 35 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC13542567 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4970 0.0103 C.2 1 <0> 0.1165 2 N1 1.2147 1.8643 0.0005 N.2 1 <0> -0.2070 3 N2 2.1038 0.7868 0.0747 N.pl3 1 <0> -0.5056 4 C2 1.4420 -0.3281 0.4056 C.2 1 <0> 0.4717 5 N3 1.6197 -1.4910 0.9610 N.2 1 <0> -0.5678 6 C3 0.5887 -2.1559 1.5028 C.2 1 <0> 0.6880 7 O1 0.7997 -3.2790 1.9211 O.2 1 <0> -0.4856 8 N4 -0.6590 -1.6736 1.6182 N.am 1 <0> -0.6958 9 C4 -1.0571 -0.5876 0.9012 C.2 1 <0> 0.5598 10 O2 -2.1755 -0.1261 0.9796 O.2 1 <0> -0.4616 11 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.2162 12 H1 -0.1625 -0.3463 -1.0197 H 1 <0> 0.1829 13 H2 -0.8884 2.1366 0.0260 H 1 <0> 0.2345 14 H3 3.0583 0.8399 -0.0896 H 1 <0> 0.4583 15 H4 -1.2849 -2.1047 2.2210 H 1 <0> 0.4279 @BOND 1 1 11 1 2 1 2 2 3 1 13 1 4 2 3 1 5 3 4 1 6 3 14 1 7 4 11 1 8 4 5 2 9 5 6 1 10 6 7 2 11 6 8 am 12 8 9 am 13 8 15 1 14 9 10 2 15 9 11 1 16 11 12 1 @MOLECULE ZINC04095676 61 60 0 0 0 SMALL USER_CHARGES (3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid @ATOM 1 C1 -0.6660 3.1191 -1.2886 C.3 1 <0> -0.1497 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0984 3 C3 -0.1114 0.9981 -2.4870 C.3 1 <0> -0.1485 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1155 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1225 6 C6 0.0111 1.0724 2.5063 C.3 1 <0> -0.1150 7 C7 -0.7050 1.5658 3.7651 C.3 1 <0> -0.0922 8 H1 -0.7983 2.6512 3.7282 H 1 <0> 0.0678 9 C8 -2.0975 0.9364 3.8395 C.3 1 <0> -0.1498 10 C9 0.1025 1.1652 5.0014 C.3 1 <0> -0.1149 11 C10 -0.5464 1.7645 6.2507 C.3 1 <0> -0.1219 12 C11 0.2610 1.3639 7.4869 C.3 1 <0> -0.1143 13 C12 -0.3879 1.9632 8.7362 C.3 1 <0> -0.0923 14 H2 -0.4868 3.0417 8.6124 H 1 <0> 0.0676 15 C13 -1.7723 1.3441 8.9388 C.3 1 <0> -0.1493 16 C14 0.4864 1.6680 9.9566 C.3 1 <0> -0.1140 17 C15 -0.0963 2.3721 11.1837 C.3 1 <0> -0.1204 18 C16 0.7780 2.0769 12.4041 C.3 1 <0> -0.1146 19 C17 0.1953 2.7809 13.6312 C.3 1 <0> -0.0724 20 H3 0.0862 3.8450 13.4218 H 1 <0> 0.0669 21 C18 -1.1740 2.1828 13.9600 C.3 1 <0> -0.1451 22 C19 1.1351 2.5893 14.8232 C.3 1 <0> -0.1543 23 C20 0.6249 3.3836 15.9979 C.2 1 <0> 0.4594 24 O1 -0.3867 4.0359 15.8924 O.co2 1 <0> -0.6373 25 H4 -1.1932 3.4802 -2.1717 H 1 <0> 0.0514 26 H5 -1.1229 3.5427 -0.3942 H 1 <0> 0.0572 27 H6 0.3797 3.4220 -1.3406 H 1 <0> 0.0532 28 H7 -1.7985 1.2898 -1.1795 H 1 <0> 0.0677 29 H8 -0.1731 -0.0894 -2.4463 H 1 <0> 0.0530 30 H9 -0.6386 1.3592 -3.3700 H 1 <0> 0.0527 31 H10 0.9344 1.3010 -2.5390 H 1 <0> 0.0534 32 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0598 33 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0603 34 H13 -0.7436 2.6691 1.2728 H 1 <0> 0.0627 35 H14 -1.7514 1.2020 1.2746 H 1 <0> 0.0627 36 H15 0.0259 -0.0175 2.5003 H 1 <0> 0.0597 37 H16 1.0337 1.4497 2.4986 H 1 <0> 0.0597 38 H17 -2.0042 -0.1490 3.8764 H 1 <0> 0.0522 39 H18 -2.6077 1.2879 4.7363 H 1 <0> 0.0562 40 H19 -2.6728 1.2218 2.9588 H 1 <0> 0.0533 41 H20 0.1206 0.0787 5.0871 H 1 <0> 0.0596 42 H21 1.1219 1.5392 4.9065 H 1 <0> 0.0592 43 H22 -0.5646 2.8510 6.1650 H 1 <0> 0.0587 44 H23 -1.5659 1.3905 6.3456 H 1 <0> 0.0661 45 H24 0.2791 0.2774 7.5726 H 1 <0> 0.0591 46 H25 1.2804 1.7379 7.3920 H 1 <0> 0.0588 47 H26 -1.6734 0.2656 9.0626 H 1 <0> 0.0514 48 H27 -2.2346 1.7711 9.8287 H 1 <0> 0.0582 49 H28 -2.3951 1.5544 8.0693 H 1 <0> 0.0513 50 H29 0.5128 0.5927 10.1330 H 1 <0> 0.0584 51 H30 1.4979 2.0315 9.7753 H 1 <0> 0.0579 52 H31 -0.1227 3.4474 11.0072 H 1 <0> 0.0578 53 H32 -1.1078 2.0087 11.3649 H 1 <0> 0.0658 54 H33 0.8044 1.0016 12.5805 H 1 <0> 0.0546 55 H34 1.7895 2.4403 12.2228 H 1 <0> 0.0540 56 H35 -1.5891 2.6844 14.8342 H 1 <0> 0.0797 57 H36 -1.8435 2.3193 13.1108 H 1 <0> 0.0390 58 H37 -1.0649 1.1187 14.1693 H 1 <0> 0.0362 59 H38 1.1747 1.5329 15.0886 H 1 <0> 0.0605 60 H39 2.1342 2.9348 14.5574 H 1 <0> 0.0599 61 O2 1.2941 3.3663 17.1613 O.co2 1 <0> -0.7810 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 38 1 24 9 39 1 25 9 40 1 26 10 11 1 27 10 41 1 28 10 42 1 29 11 12 1 30 11 43 1 31 11 44 1 32 12 13 1 33 12 45 1 34 12 46 1 35 13 14 1 36 13 15 1 37 13 16 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 2 60 23 61 1 @MOLECULE ZINC30730613 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0602 1.3784 0.6370 C.3 1 <0> -0.1195 2 C2 0.0551 -0.1252 0.3541 C.3 1 <0> -0.1196 3 C3 -1.3866 -0.6374 0.3447 C.3 1 <0> -0.1146 4 C4 -1.3917 -2.1411 0.0618 C.3 1 <0> -0.1069 5 C5 -2.8117 -2.6456 0.0525 C.2 1 <0> -0.1339 6 C6 -3.2539 -3.3387 -0.9674 C.2 1 <0> -0.1698 7 C7 -2.3018 -3.7771 -2.0501 C.3 1 <0> -0.1719 8 C8 -2.4165 -5.2668 -2.2470 C.2 1 <0> 0.3525 9 O1 -2.6551 -5.7144 -3.3429 O.2 1 <0> -0.4660 10 C9 1.5019 1.8907 0.6464 C.3 1 <0> -0.1206 11 C10 1.5070 3.3943 0.9293 C.3 1 <0> -0.0937 12 C11 2.9486 3.9066 0.9387 C.3 1 <0> -0.1840 13 C12 2.9537 5.3876 1.2173 C.2 1 <0> 0.4872 14 O2 1.9017 5.9786 1.3921 O.co2 1 <0> -0.7001 15 O3 4.0098 5.9948 1.2679 O.co2 1 <0> -0.7099 16 H1 -0.5042 1.8960 -0.1387 H 1 <0> 0.0598 17 H2 -0.3988 1.5671 1.6074 H 1 <0> 0.0600 18 H3 0.5140 -0.3139 -0.6164 H 1 <0> 0.0592 19 H4 0.6195 -0.6427 1.1298 H 1 <0> 0.0600 20 H5 -1.8456 -0.4487 1.3152 H 1 <0> 0.0631 21 H6 -1.9510 -0.1199 -0.4310 H 1 <0> 0.0625 22 H7 -0.9328 -2.3298 -0.9087 H 1 <0> 0.0745 23 H8 -0.8273 -2.6586 0.8375 H 1 <0> 0.0736 24 H9 -3.4648 -2.4358 0.8867 H 1 <0> 0.1148 25 H10 -4.3008 -3.5960 -1.0322 H 1 <0> 0.1130 26 H11 -2.5505 -3.2674 -2.9809 H 1 <0> 0.0922 27 H12 -1.2814 -3.5265 -1.7600 H 1 <0> 0.1119 28 H13 -2.2853 -5.9341 -1.4080 H 1 <0> 0.0960 29 H14 2.0663 1.3731 1.4220 H 1 <0> 0.0539 30 H15 1.9608 1.7020 -0.3241 H 1 <0> 0.0538 31 H16 0.9426 3.9119 0.1536 H 1 <0> 0.0571 32 H17 1.0480 3.5830 1.8997 H 1 <0> 0.0572 33 H18 3.5131 3.3890 1.7143 H 1 <0> 0.0540 34 H19 3.4076 3.7179 -0.0318 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 10 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 2 15 5 24 1 16 6 7 1 17 6 25 1 18 7 8 1 19 7 26 1 20 7 27 1 21 8 9 2 22 8 28 1 23 10 11 1 24 10 29 1 25 10 30 1 26 11 12 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 2 33 13 15 1 @MOLECULE ZINC01589727 16 15 0 0 0 SMALL USER_CHARGES 2,2-dimethylpropanal @ATOM 1 C1 -2.4788 0.9291 0.0189 C.3 1 <0> -0.1358 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1392 3 C3 -1.4165 2.8107 1.2733 C.3 1 <0> -0.1376 4 C4 -1.4284 2.8243 -1.2251 C.3 1 <0> -0.1376 5 C5 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3498 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4552 7 H1 -2.4083 0.2985 0.9051 H 1 <0> 0.0593 8 H2 -3.4301 1.4613 0.0263 H 1 <0> 0.0608 9 H3 -2.4168 0.3082 -0.8748 H 1 <0> 0.0592 10 H4 -0.5977 3.5302 1.2733 H 1 <0> 0.0636 11 H5 -2.3678 3.3428 1.2807 H 1 <0> 0.0680 12 H6 -1.3461 2.1801 2.1596 H 1 <0> 0.0588 13 H7 -1.3664 2.2033 -2.1188 H 1 <0> 0.0588 14 H8 -2.3796 3.3564 -1.2177 H 1 <0> 0.0680 15 H9 -0.6096 3.5438 -1.2251 H 1 <0> 0.0636 16 H10 0.9136 1.7561 0.0028 H 1 <0> 0.0955 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 16 1 @MOLECULE ZINC02562295 23 23 0 0 0 SMALL USER_CHARGES (2S)-2-aminooxy-3-phenyl-propanoic acid @ATOM 1 C1 -5.9041 -2.3373 1.1248 C.ar 1 <0> -0.1353 2 C2 -4.8283 -2.9833 1.7046 C.ar 1 <0> -0.1245 3 C3 -3.5933 -2.3640 1.7512 C.ar 1 <0> -0.1071 4 C4 -3.4341 -1.0986 1.2179 C.ar 1 <0> -0.0668 5 C5 -4.5112 -0.4505 0.6428 C.ar 1 <0> -0.1199 6 C6 -5.7449 -1.0719 0.5916 C.ar 1 <0> -0.1230 7 C7 -2.0879 -0.4233 1.2690 C.3 1 <0> -0.0652 8 C8 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0579 9 H1 -1.8762 -0.5150 -0.8728 H 1 <0> 0.0622 10 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4491 11 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6118 12 O2 -1.0125 -2.1765 0.0000 O.3 1 <0> -0.2182 13 N1 -0.7943 -2.7300 -1.3365 N.3 1 <0> -0.6679 14 H2 -6.8690 -2.8210 1.0888 H 1 <0> 0.1150 15 H3 -4.9527 -3.9718 2.1216 H 1 <0> 0.1162 16 H4 -2.7529 -2.8686 2.2045 H 1 <0> 0.1216 17 H5 -4.3878 0.5399 0.2301 H 1 <0> 0.1231 18 H6 -6.5855 -0.5670 0.1389 H 1 <0> 0.1174 19 H7 -1.5436 -0.7641 2.1498 H 1 <0> 0.0756 20 H8 -2.2250 0.6567 1.3221 H 1 <0> 0.0985 21 H9 -0.6008 -3.7192 -1.2911 H 1 <0> 0.3533 22 H10 -1.5823 -2.5430 -1.9384 H 1 <0> 0.3247 23 O3 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.7747 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 23 1 21 12 13 1 22 13 21 1 23 13 22 1 @MOLECULE ZINC04533905 51 52 0 0 0 SMALL USER_CHARGES N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -0.6139 1.2501 -0.1550 C.3 1 <0> -0.1736 2 C2 -1.3415 1.8845 1.0022 C.2 1 <0> 0.5188 3 O1 -2.5147 1.6397 1.1884 O.2 1 <0> -0.5555 4 N1 -0.6885 2.7238 1.8302 N.am 1 <0> -0.6882 5 C3 -1.3621 3.2506 3.0197 C.3 1 <0> 0.0991 6 H1 -2.1178 2.5403 3.3550 H 1 <0> 0.1065 7 C4 -2.0290 4.5873 2.6805 C.3 1 <0> 0.0763 8 H2 -2.5717 4.9553 3.5512 H 1 <0> 0.0769 9 C5 -0.9485 5.5985 2.2851 C.3 1 <0> 0.0745 10 H3 -1.4081 6.5684 2.0947 H 1 <0> 0.0960 11 C6 0.0621 5.7268 3.4279 C.3 1 <0> 0.1097 12 H4 -0.4404 6.1099 4.3161 H 1 <0> 0.0829 13 O2 0.6219 4.4434 3.7133 O.3 1 <0> -0.3841 14 C7 -0.3356 3.4697 4.1342 C.3 1 <0> 0.2623 15 H5 -0.8432 3.8232 5.0316 H 1 <0> 0.0660 16 O3 0.3304 2.2375 4.4175 O.3 1 <0> -0.5336 17 C8 1.1775 6.6902 3.0172 C.3 1 <0> 0.0922 18 O4 2.0585 6.8980 4.1230 O.3 1 <0> -0.5702 19 O5 -0.2804 5.1468 1.1054 O.3 1 <0> -0.3334 20 C9 -0.7350 5.7731 -0.0959 C.3 1 <0> 0.2277 21 H6 -1.8228 5.7220 -0.1433 H 1 <0> 0.0694 22 C10 -0.1368 5.0511 -1.3060 C.3 1 <0> 0.0685 23 H7 -0.4870 4.0190 -1.3242 H 1 <0> 0.0652 24 C11 -0.5801 5.7646 -2.5870 C.3 1 <0> 0.0787 25 H8 -1.6645 5.7063 -2.6803 H 1 <0> 0.0768 26 C12 -0.1502 7.2330 -2.5152 C.3 1 <0> 0.0920 27 H9 -0.5099 7.7615 -3.3981 H 1 <0> 0.0716 28 C13 -0.7479 7.8708 -1.2584 C.3 1 <0> 0.1157 29 H10 -1.8358 7.8474 -1.3211 H 1 <0> 0.0775 30 O6 -0.3213 7.1409 -0.1062 O.3 1 <0> -0.3737 31 C14 -0.2743 9.3215 -1.1478 C.3 1 <0> 0.0898 32 O7 -0.9229 9.9512 -0.0411 O.3 1 <0> -0.5698 33 O8 1.2756 7.3111 -2.4599 O.3 1 <0> -0.5288 34 O9 0.0329 5.1418 -3.7177 O.3 1 <0> -0.5479 35 O10 1.2893 5.0713 -1.2172 O.3 1 <0> -0.5221 36 O11 -2.9359 4.4062 1.5911 O.3 1 <0> -0.5472 37 H11 -1.2778 0.5496 -0.6616 H 1 <0> 0.0914 38 H12 0.2624 0.7175 0.2147 H 1 <0> 0.0874 39 H13 -0.2998 2.0243 -0.8551 H 1 <0> 0.0824 40 H14 0.2275 2.9791 1.6386 H 1 <0> 0.4092 41 H15 0.9964 2.3019 5.1156 H 1 <0> 0.3918 42 H16 1.7356 6.2653 2.1829 H 1 <0> 0.0674 43 H17 0.7421 7.6428 2.7156 H 1 <0> 0.0676 44 H18 2.7915 7.4998 3.9342 H 1 <0> 0.3843 45 H19 0.8048 9.3408 -0.9956 H 1 <0> 0.0689 46 H20 -0.5214 9.8553 -2.0655 H 1 <0> 0.0625 47 H21 -0.6696 10.8753 0.0894 H 1 <0> 0.3835 48 H22 1.7208 6.9209 -3.2245 H 1 <0> 0.3844 49 H23 -0.1906 4.2066 -3.8208 H 1 <0> 0.3857 50 H24 1.6402 4.6400 -0.4261 H 1 <0> 0.3776 51 H25 -3.6438 3.7722 1.7699 H 1 <0> 0.3896 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 45 1 47 31 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC04533906 51 52 0 0 0 SMALL USER_CHARGES N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -6.9631 -3.1450 2.1766 C.3 1 <0> -0.1737 2 C2 -5.5071 -2.7570 2.2007 C.2 1 <0> 0.5126 3 O1 -4.9150 -2.6892 3.2569 O.2 1 <0> -0.5124 4 N1 -4.8630 -2.4853 1.0484 N.am 1 <0> -0.7328 5 C3 -3.4475 -2.1082 1.0718 C.3 1 <0> 0.0991 6 H1 -2.9391 -2.6507 1.8688 H 1 <0> 0.1184 7 C4 -2.8034 -2.4537 -0.2743 C.3 1 <0> 0.0835 8 H2 -3.3431 -1.9522 -1.0777 H 1 <0> 0.0767 9 C5 -1.3453 -1.9844 -0.2656 C.3 1 <0> 0.0742 10 H3 -0.8950 -2.1765 -1.2395 H 1 <0> 0.1014 11 C6 -1.3024 -0.4830 0.0307 C.3 1 <0> 0.1090 12 H4 -1.8193 0.0587 -0.7614 H 1 <0> 0.0831 13 O2 -1.9449 -0.2271 1.2812 O.3 1 <0> -0.3802 14 C7 -3.3234 -0.6020 1.3164 C.3 1 <0> 0.2617 15 H5 -3.8670 -0.0618 0.5413 H 1 <0> 0.0496 16 O3 -3.8723 -0.2802 2.5960 O.3 1 <0> -0.5201 17 C8 0.1536 -0.0182 0.1006 C.3 1 <0> 0.0909 18 O4 0.1932 1.4007 0.2657 O.3 1 <0> -0.5696 19 O5 -0.6222 -2.6913 0.7441 O.3 1 <0> -0.3326 20 C9 0.1023 -3.8222 0.2560 C.3 1 <0> 0.2248 21 H6 -0.5545 -4.4364 -0.3601 H 1 <0> 0.0723 22 C10 0.6143 -4.6494 1.4381 C.3 1 <0> 0.0673 23 H7 -0.2319 -5.0275 2.0118 H 1 <0> 0.0676 24 C11 1.4402 -5.8257 0.9084 C.3 1 <0> 0.0794 25 H8 0.8035 -6.4786 0.3113 H 1 <0> 0.0770 26 C12 2.5803 -5.2849 0.0401 C.3 1 <0> 0.0915 27 H9 3.1401 -6.1175 -0.3859 H 1 <0> 0.0719 28 C13 1.9924 -4.4331 -1.0879 C.3 1 <0> 0.1157 29 H10 1.3605 -5.0554 -1.7217 H 1 <0> 0.0780 30 O6 1.2110 -3.3760 -0.5275 O.3 1 <0> -0.3738 31 C14 3.1279 -3.8403 -1.9246 C.3 1 <0> 0.0894 32 O7 2.5800 -3.1419 -3.0444 O.3 1 <0> -0.5701 33 O8 3.4515 -4.4836 0.8408 O.3 1 <0> -0.5290 34 O9 1.9832 -6.5615 2.0065 O.3 1 <0> -0.5488 35 O10 1.4314 -3.8297 2.2762 O.3 1 <0> -0.5244 36 O11 -2.8493 -3.8675 -0.4774 O.3 1 <0> -0.5489 37 H11 -7.0877 -4.0520 1.5852 H 1 <0> 0.0867 38 H12 -7.3081 -3.3249 3.1948 H 1 <0> 0.0936 39 H13 -7.5467 -2.3386 1.7325 H 1 <0> 0.0874 40 H14 -5.3365 -2.5396 0.2036 H 1 <0> 0.3969 41 H15 -3.8273 0.6598 2.8181 H 1 <0> 0.3843 42 H16 0.6668 -0.2911 -0.8216 H 1 <0> 0.0679 43 H17 0.6475 -0.4964 0.9464 H 1 <0> 0.0686 44 H18 1.0871 1.7658 0.3179 H 1 <0> 0.3846 45 H19 3.7070 -3.1485 -1.3128 H 1 <0> 0.0693 46 H20 3.7757 -4.6424 -2.2782 H 1 <0> 0.0630 47 H21 3.2443 -2.7392 -3.6203 H 1 <0> 0.3835 48 H22 3.8565 -4.9598 1.5786 H 1 <0> 0.3848 49 H23 1.3159 -6.9278 2.6029 H 1 <0> 0.3866 50 H24 0.9724 -3.0619 2.6434 H 1 <0> 0.3812 51 H25 -3.7442 -4.2335 -0.4940 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 45 1 47 31 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC04097050 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]-1H-purin-6-one @ATOM 1 C1 -5.6188 2.2195 0.0401 C.2 1 <0> 0.2315 2 N1 -4.8904 3.2974 0.0427 N.2 1 <0> -0.4250 3 C2 -3.5795 2.9531 0.0351 C.2 1 <0> -0.1283 4 C3 -2.3689 3.6848 0.0337 C.2 1 <0> 0.5923 5 O1 -2.3756 4.9039 0.0404 O.2 1 <0> -0.5160 6 N2 -1.2045 2.9987 0.0296 N.am 1 <0> -0.6654 7 H1 -0.3355 3.4935 0.0361 H 1 <0> 0.4228 8 C4 -1.2087 1.6357 0.0167 C.2 1 <0> 0.6004 9 N3 -2.3266 0.9445 0.0182 N.2 1 <0> -0.5162 10 C5 -3.5173 1.5550 0.0272 C.2 1 <0> 0.3050 11 N4 -4.8139 1.1173 0.0305 N.pl3 1 <0> -0.4448 12 C6 -5.2570 -0.2791 0.0244 C.3 1 <0> 0.3033 13 H2 -4.5673 -0.8940 -0.5538 H 1 <0> 0.1295 14 C7 -5.3791 -0.8133 1.4702 C.3 1 <0> 0.0073 15 H3 -5.5309 -0.0023 2.1824 H 1 <0> 0.1210 16 C8 -6.6060 -1.7539 1.4154 C.3 1 <0> 0.0177 17 H4 -7.3890 -1.4267 2.0995 H 1 <0> 0.1252 18 C9 -7.0716 -1.6702 -0.0565 C.3 1 <0> 0.0830 19 H5 -6.6241 -2.4708 -0.6455 H 1 <0> 0.1055 20 O2 -6.5967 -0.3818 -0.5116 O.3 1 <0> -0.3512 21 C10 -8.5979 -1.7367 -0.1389 C.3 1 <0> 0.0884 22 O3 -9.0035 -1.6916 -1.5084 O.3 1 <0> -0.5652 23 O4 -6.1847 -3.1039 1.6896 O.3 1 <0> -0.6479 24 P1 -4.8085 -2.8922 2.5433 P.3 1 <0> 2.0750 25 O5 -3.9080 -4.0591 2.4101 O.2 1 <0> -1.0214 26 O6 -4.2012 -1.5833 1.7782 O.3 1 <0> -0.6377 27 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7428 28 H6 -6.6986 2.1998 0.0450 H 1 <0> 0.2258 29 H7 -8.9460 -2.6657 0.3126 H 1 <0> 0.0769 30 H8 -9.0279 -0.8896 0.3954 H 1 <0> 0.0610 31 H9 -9.9612 -1.7298 -1.6365 H 1 <0> 0.3821 32 H10 0.0554 0.3907 0.8228 H 1 <0> 0.3870 33 H11 0.8223 1.4622 0.0021 H 1 <0> 0.3805 34 O7 -5.1213 -2.5730 4.0900 O.3 1 <0> -1.0593 @BOND 1 1 11 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 26 1 21 14 16 1 22 16 17 1 23 16 18 1 24 16 23 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 29 1 30 21 30 1 31 22 31 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 34 1 36 27 32 1 37 27 33 1 @MOLECULE ZINC04533907 51 52 0 0 0 SMALL USER_CHARGES N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -2.3499 -0.2625 4.1257 C.3 1 <0> -0.1715 2 C2 -2.5753 1.2092 3.8926 C.2 1 <0> 0.5100 3 O1 -3.7045 1.6455 3.8185 O.2 1 <0> -0.5547 4 N1 -1.5220 2.0405 3.7664 N.am 1 <0> -0.6904 5 C3 -1.7411 3.4712 3.5397 C.3 1 <0> 0.1015 6 H1 -2.6457 3.7879 4.0589 H 1 <0> 0.1049 7 C4 -1.8939 3.7342 2.0385 C.3 1 <0> 0.0754 8 H2 -2.7115 3.1316 1.6428 H 1 <0> 0.0744 9 C5 -0.5895 3.3566 1.3298 C.3 1 <0> 0.0732 10 H3 -0.6704 3.5913 0.2684 H 1 <0> 0.1007 11 C6 0.5649 4.1523 1.9445 C.3 1 <0> 0.1165 12 H4 0.3979 5.2175 1.7845 H 1 <0> 0.0905 13 O2 0.6319 3.8857 3.3468 O.3 1 <0> -0.3872 14 C7 -0.5422 4.2625 4.0691 C.3 1 <0> 0.2653 15 H5 -0.7238 5.3291 3.9371 H 1 <0> 0.0719 16 O3 -0.3592 3.9785 5.4576 O.3 1 <0> -0.5376 17 C8 1.8803 3.7367 1.2827 C.3 1 <0> 0.0900 18 O4 2.9401 4.5627 1.7694 O.3 1 <0> -0.5693 19 O5 -0.3453 1.9580 1.4923 O.3 1 <0> -0.3337 20 C9 -0.8222 1.1551 0.4106 C.3 1 <0> 0.2217 21 H6 -1.8816 1.3545 0.2493 H 1 <0> 0.0549 22 C10 -0.6269 -0.3251 0.7487 C.3 1 <0> 0.0678 23 H7 -1.2186 -0.5790 1.6283 H 1 <0> 0.0675 24 C11 -1.0845 -1.1769 -0.4393 C.3 1 <0> 0.0780 25 H8 -2.1504 -1.0240 -0.6085 H 1 <0> 0.0771 26 C12 -0.3005 -0.7571 -1.6864 C.3 1 <0> 0.0918 27 H9 -0.6586 -1.3199 -2.5485 H 1 <0> 0.0735 28 C13 -0.5083 0.7399 -1.9305 C.3 1 <0> 0.1141 29 H10 -1.5636 0.9337 -2.1226 H 1 <0> 0.0785 30 O6 -0.0916 1.4717 -0.7760 O.3 1 <0> -0.3687 31 C14 0.3196 1.1795 -3.1397 C.3 1 <0> 0.0895 32 O7 0.0366 2.5479 -3.4386 O.3 1 <0> -0.5696 33 O8 1.0898 -1.0213 -1.4878 O.3 1 <0> -0.5282 34 O9 -0.8377 -2.5567 -0.1615 O.3 1 <0> -0.5461 35 O10 0.7549 -0.5765 1.0124 O.3 1 <0> -0.5194 36 O11 -2.1722 5.1189 1.8216 O.3 1 <0> -0.5541 37 H11 -1.2795 -0.4648 4.1625 H 1 <0> 0.0770 38 H12 -2.8077 -0.5550 5.0706 H 1 <0> 0.0977 39 H13 -2.7996 -0.8323 3.3124 H 1 <0> 0.0906 40 H14 -0.6189 1.6916 3.8256 H 1 <0> 0.4119 41 H15 0.3849 4.4468 5.8601 H 1 <0> 0.3917 42 H16 2.0934 2.6946 1.5206 H 1 <0> 0.0644 43 H17 1.7961 3.8529 0.2022 H 1 <0> 0.0657 44 H18 3.8057 4.3550 1.3917 H 1 <0> 0.3829 45 H19 1.3801 1.0688 -2.9135 H 1 <0> 0.0698 46 H20 0.0648 0.5596 -3.9993 H 1 <0> 0.0638 47 H21 0.5276 2.8947 -4.1961 H 1 <0> 0.3846 48 H22 1.2937 -1.9521 -1.3231 H 1 <0> 0.3852 49 H23 -1.2985 -2.8889 0.6212 H 1 <0> 0.3861 50 H24 1.1136 -0.0658 1.7511 H 1 <0> 0.3794 51 H25 -2.9860 5.4273 2.2432 H 1 <0> 0.3913 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 45 1 47 31 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC04533908 51 52 0 0 0 SMALL USER_CHARGES N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -4.2682 3.4836 -8.6483 C.3 1 <0> -0.1702 2 C2 -3.3195 3.4594 -7.4776 C.2 1 <0> 0.5131 3 O1 -3.3942 4.3125 -6.6188 O.2 1 <0> -0.5142 4 N1 -2.3879 2.4898 -7.3851 N.am 1 <0> -0.7294 5 C3 -1.4656 2.4663 -6.2471 C.3 1 <0> 0.0990 6 H1 -1.9809 2.8179 -5.3533 H 1 <0> 0.1161 7 C4 -0.9676 1.0354 -6.0214 C.3 1 <0> 0.0786 8 H2 -1.8079 0.3926 -5.7591 H 1 <0> 0.0764 9 C5 0.0531 1.0360 -4.8792 C.3 1 <0> 0.0727 10 H3 0.4531 0.0307 -4.7476 H 1 <0> 0.1046 11 C6 1.1916 2.0000 -5.2232 C.3 1 <0> 0.1158 12 H4 1.7015 1.6542 -6.1224 H 1 <0> 0.0911 13 O2 0.6563 3.3053 -5.4511 O.3 1 <0> -0.3836 14 C7 -0.2685 3.3750 -6.5383 C.3 1 <0> 0.2651 15 H5 0.2224 3.0471 -7.4547 H 1 <0> 0.0554 16 O3 -0.7195 4.7219 -6.6949 O.3 1 <0> -0.5240 17 C8 2.1851 2.0517 -4.0608 C.3 1 <0> 0.0883 18 O4 3.3086 2.8540 -4.4298 O.3 1 <0> -0.5687 19 O5 -0.5823 1.4591 -3.6712 O.3 1 <0> -0.3322 20 C9 -1.1779 0.3962 -2.9246 C.3 1 <0> 0.2192 21 H6 -1.7979 -0.2095 -3.5855 H 1 <0> 0.0567 22 C10 -2.0440 0.9809 -1.8058 C.3 1 <0> 0.0669 23 H7 -2.8536 1.5671 -2.2405 H 1 <0> 0.0694 24 C11 -2.6303 -0.1636 -0.9735 C.3 1 <0> 0.0788 25 H8 -3.2811 -0.7737 -1.5999 H 1 <0> 0.0769 26 C12 -1.4853 -1.0252 -0.4323 C.3 1 <0> 0.0912 27 H9 -1.8955 -1.8738 0.1153 H 1 <0> 0.0736 28 C13 -0.6408 -1.5325 -1.6041 C.3 1 <0> 0.1140 29 H10 -1.2538 -2.1635 -2.2476 H 1 <0> 0.0787 30 O6 -0.1518 -0.4188 -2.3544 O.3 1 <0> -0.3680 31 C14 0.5399 -2.3446 -1.0682 C.3 1 <0> 0.0892 32 O7 1.2614 -2.9148 -2.1620 O.3 1 <0> -0.5700 33 O8 -0.6701 -0.2419 0.4417 O.3 1 <0> -0.5284 34 O9 -3.3819 0.3726 0.1172 O.3 1 <0> -0.5470 35 O10 -1.2426 1.8178 -0.9694 O.3 1 <0> -0.5212 36 O11 -0.3492 0.5506 -7.2149 O.3 1 <0> -0.5491 37 H11 -4.0503 2.6453 -9.3099 H 1 <0> 0.0739 38 H12 -5.2934 3.4042 -8.2867 H 1 <0> 0.0951 39 H13 -4.1471 4.4189 -9.1948 H 1 <0> 0.0969 40 H14 -2.3282 1.8076 -8.0721 H 1 <0> 0.3938 41 H15 -0.0123 5.3543 -6.8820 H 1 <0> 0.3838 42 H16 1.6996 2.4863 -3.1870 H 1 <0> 0.0658 43 H17 2.5214 1.0421 -3.8251 H 1 <0> 0.0657 44 H18 3.9807 2.9312 -3.7389 H 1 <0> 0.3833 45 H19 1.2008 -1.6919 -0.4978 H 1 <0> 0.0702 46 H20 0.1699 -3.1410 -0.4225 H 1 <0> 0.0640 47 H21 2.0254 -3.4444 -1.8958 H 1 <0> 0.3846 48 H22 -1.1431 0.1158 1.2055 H 1 <0> 0.3856 49 H23 -4.1229 0.9320 -0.1531 H 1 <0> 0.3872 50 H24 -0.8390 2.5650 -1.4318 H 1 <0> 0.3825 51 H25 -0.9393 0.5232 -7.9805 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 45 1 47 31 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC04632132 54 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0120 1.3608 -0.1958 C.3 1 <0> -0.1118 2 C2 0.0596 -0.1685 -0.1868 C.3 1 <0> -0.0952 3 C3 -1.3479 -0.7239 -0.4133 C.3 1 <0> -0.1825 4 C4 -1.3010 -2.2302 -0.4043 C.2 1 <0> 0.4869 5 O1 -0.2401 -2.8060 -0.2327 O.co2 1 <0> -0.6962 6 O2 -2.3239 -2.8729 -0.5687 O.co2 1 <0> -0.7129 7 C5 1.4195 1.9162 0.0307 C.3 1 <0> -0.1055 8 C6 1.3726 3.4224 0.0218 C.2 1 <0> -0.1445 9 C7 1.8922 4.0998 1.0154 C.2 1 <0> -0.1676 10 C8 2.6838 3.3866 2.0811 C.3 1 <0> -0.1287 11 C9 4.0570 4.0460 2.2236 C.3 1 <0> 0.1436 12 H1 4.5533 4.0652 1.2533 H 1 <0> 0.1031 13 C10 4.8931 3.2593 3.2000 C.2 1 <0> -0.1879 14 C11 6.0467 2.7200 2.8063 C.2 1 <0> -0.1038 15 C12 6.8593 1.9554 3.7552 C.2 1 <0> -0.1251 16 C13 8.0268 1.4096 3.3568 C.2 1 <0> -0.1143 17 C14 8.8394 0.6450 4.3057 C.2 1 <0> -0.1255 18 C15 9.9461 0.0290 3.8904 C.2 1 <0> -0.1647 19 C16 10.4429 0.2396 2.4833 C.3 1 <0> 0.1249 20 H2 9.8253 0.9891 1.9884 H 1 <0> 0.1079 21 C17 10.3619 -1.0788 1.7112 C.3 1 <0> -0.1497 22 C18 10.7475 -0.8386 0.2502 C.3 1 <0> -0.0887 23 C19 10.6666 -2.1570 -0.5219 C.3 1 <0> -0.1844 24 C20 11.0464 -1.9205 -1.9610 C.2 1 <0> 0.4883 25 O3 11.3534 -0.8012 -2.3344 O.co2 1 <0> -0.6992 26 O4 11.0467 -2.8485 -2.7518 O.co2 1 <0> -0.7099 27 O5 11.7992 0.6882 2.5191 O.3 1 <0> -0.5525 28 O6 3.8962 5.3825 2.7029 O.3 1 <0> -0.5573 29 H3 -0.3646 1.7068 -1.1583 H 1 <0> 0.0547 30 H4 -0.6480 1.7084 0.5989 H 1 <0> 0.0535 31 H5 0.7197 -0.5161 -0.9815 H 1 <0> 0.0599 32 H6 0.4363 -0.5146 0.7758 H 1 <0> 0.0578 33 H7 -2.0079 -0.3762 0.3815 H 1 <0> 0.0528 34 H8 -1.7245 -0.3778 -1.3758 H 1 <0> 0.0537 35 H9 1.7962 1.5701 0.9932 H 1 <0> 0.0744 36 H10 2.0796 1.5685 -0.7640 H 1 <0> 0.0716 37 H11 0.9106 3.9434 -0.8038 H 1 <0> 0.1065 38 H12 1.7534 5.1694 1.0707 H 1 <0> 0.1085 39 H13 2.1516 3.4468 3.0304 H 1 <0> 0.0703 40 H14 2.8102 2.3408 1.8011 H 1 <0> 0.0918 41 H15 4.5576 3.1326 4.2187 H 1 <0> 0.1128 42 H16 6.3822 2.8467 1.7876 H 1 <0> 0.1177 43 H17 6.5238 1.8287 4.7739 H 1 <0> 0.1137 44 H18 8.3624 1.5363 2.3381 H 1 <0> 0.1236 45 H19 8.5419 0.5803 5.3419 H 1 <0> 0.1143 46 H20 10.4869 -0.6210 4.5623 H 1 <0> 0.1151 47 H21 11.0472 -1.8017 2.1537 H 1 <0> 0.0599 48 H22 9.3442 -1.4662 1.7594 H 1 <0> 0.0683 49 H23 10.0622 -0.1157 -0.1924 H 1 <0> 0.0584 50 H24 11.7652 -0.4512 0.2020 H 1 <0> 0.0643 51 H25 11.3519 -2.8799 -0.0794 H 1 <0> 0.0528 52 H26 9.6489 -2.5444 -0.4737 H 1 <0> 0.0559 53 H27 12.4190 0.0385 2.8781 H 1 <0> 0.3699 54 H28 3.4605 5.4418 3.5642 H 1 <0> 0.3710 @BOND 1 1 2 1 2 1 7 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 2 12 4 6 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 2 17 8 37 1 18 9 10 1 19 9 38 1 20 10 11 1 21 10 39 1 22 10 40 1 23 11 12 1 24 11 13 1 25 11 28 1 26 13 14 2 27 13 41 1 28 14 15 1 29 14 42 1 30 15 16 2 31 15 43 1 32 16 17 1 33 16 44 1 34 17 18 2 35 17 45 1 36 18 19 1 37 18 46 1 38 19 20 1 39 19 21 1 40 19 27 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 23 1 45 22 49 1 46 22 50 1 47 23 24 1 48 23 51 1 49 23 52 1 50 24 25 2 51 24 26 1 52 27 53 1 53 28 54 1 @MOLECULE ZINC04632133 73 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1767 3.2819 -1.8515 C.3 1 <0> -0.1548 2 C2 0.0573 1.8078 -1.5150 C.3 1 <0> -0.1254 3 C3 0.5420 1.0701 -2.7647 C.3 1 <0> -0.1221 4 C4 0.7760 -0.4040 -2.4281 C.3 1 <0> -0.1143 5 C5 1.2606 -1.1417 -3.6778 C.3 1 <0> -0.1035 6 C6 1.4911 -2.5936 -3.3464 C.2 1 <0> -0.1551 7 C7 0.9312 -3.5283 -4.0736 C.2 1 <0> -0.1547 8 C8 0.1815 -3.1595 -5.3278 C.3 1 <0> -0.0854 9 C9 0.7049 -3.9730 -6.4834 C.2 1 <0> -0.1229 10 C10 -0.1367 -4.6859 -7.2318 C.2 1 <0> -0.1439 11 C11 -1.5816 -4.5697 -7.0221 C.2 1 <0> -0.1059 12 C12 -2.4296 -5.3538 -7.7192 C.2 1 <0> -0.1290 13 C13 -3.8746 -5.2375 -7.5095 C.2 1 <0> -0.1018 14 C14 -4.7125 -6.0122 -8.1983 C.2 1 <0> -0.1476 15 C15 -6.1991 -5.8926 -7.9825 C.3 1 <0> -0.0413 16 H1 -6.3970 -5.1270 -7.2323 H 1 <0> 0.1043 17 C16 -6.7541 -7.2344 -7.5004 C.3 1 <0> 0.1329 18 H2 -6.6087 -7.9872 -8.2752 H 1 <0> 0.1075 19 C17 -8.2479 -7.0911 -7.2025 C.3 1 <0> -0.1551 20 C18 -8.8311 -8.4606 -6.8483 C.3 1 <0> -0.0870 21 C19 -10.3249 -8.3172 -6.5504 C.3 1 <0> -0.1832 22 C20 -10.8993 -9.6661 -6.2015 C.2 1 <0> 0.4868 23 O1 -10.1804 -10.6508 -6.1920 O.co2 1 <0> -0.6985 24 O2 -12.0828 -9.7727 -5.9287 O.co2 1 <0> -0.7071 25 O3 -6.0678 -7.6347 -6.3126 O.3 1 <0> -0.5375 26 S1 -7.0015 -5.4319 -9.5428 S.3 1 <0> -0.2322 27 C21 -6.3440 -3.7801 -9.9034 C.3 1 <0> -0.1317 28 C22 -7.0408 -3.2130 -11.1418 C.3 1 <0> 0.0325 29 H3 -8.1128 -3.1449 -10.9564 H 1 <0> 0.1722 30 C23 -6.4946 -1.8408 -11.4413 C.2 1 <0> 0.4903 31 O4 -5.6585 -1.6968 -12.3080 O.2 1 <0> -0.5445 32 N1 -6.9354 -0.7736 -10.7461 N.am 1 <0> -0.6584 33 C24 -6.4044 0.5604 -11.0373 C.3 1 <0> 0.0426 34 C25 -7.0561 1.5700 -10.1279 C.2 1 <0> 0.4885 35 O5 -7.8871 1.2087 -9.3121 O.co2 1 <0> -0.6858 36 O6 -6.7524 2.7481 -10.2078 O.co2 1 <0> -0.6730 37 N2 -6.7976 -4.0980 -12.2888 N.4 1 <0> -0.6167 38 H4 0.7556 3.7279 -2.1980 H 1 <0> 0.0526 39 H5 -0.9304 3.3605 -2.6351 H 1 <0> 0.0553 40 H6 -0.5220 3.8075 -0.9612 H 1 <0> 0.0533 41 H7 0.8109 1.7292 -0.7314 H 1 <0> 0.0594 42 H8 -0.8750 1.3619 -1.1685 H 1 <0> 0.0612 43 H9 -0.2117 1.1487 -3.5482 H 1 <0> 0.0625 44 H10 1.4742 1.5161 -3.1112 H 1 <0> 0.0608 45 H11 1.5296 -0.4826 -1.6446 H 1 <0> 0.0611 46 H12 -0.1563 -0.8499 -2.0816 H 1 <0> 0.0627 47 H13 0.5070 -1.0631 -4.4614 H 1 <0> 0.0761 48 H14 2.1929 -0.6957 -4.0244 H 1 <0> 0.0691 49 H15 2.1179 -2.8635 -2.5093 H 1 <0> 0.1095 50 H16 1.0068 -4.5633 -3.7743 H 1 <0> 0.1098 51 H17 -0.8801 -3.3649 -5.1902 H 1 <0> 0.0816 52 H18 0.3223 -2.0990 -5.5367 H 1 <0> 0.0884 53 H19 1.7619 -3.9782 -6.7052 H 1 <0> 0.1153 54 H20 0.2469 -5.3493 -7.9928 H 1 <0> 0.1158 55 H21 -1.9682 -3.8563 -6.3093 H 1 <0> 0.1202 56 H22 -2.0431 -6.0672 -8.4319 H 1 <0> 0.1157 57 H23 -4.2611 -4.5241 -6.7967 H 1 <0> 0.1140 58 H24 -4.3259 -6.7256 -8.9110 H 1 <0> 0.1246 59 H25 -8.3874 -6.4089 -6.3639 H 1 <0> 0.0643 60 H26 -8.7573 -6.6956 -8.0812 H 1 <0> 0.0757 61 H27 -8.6916 -9.1428 -7.6869 H 1 <0> 0.0573 62 H28 -8.3217 -8.8561 -5.9696 H 1 <0> 0.0667 63 H29 -10.4643 -7.6350 -5.7118 H 1 <0> 0.0548 64 H30 -10.8343 -7.9217 -7.4291 H 1 <0> 0.0535 65 H31 -6.1539 -7.0103 -5.5793 H 1 <0> 0.3750 66 H32 -6.5245 -3.1235 -9.0523 H 1 <0> 0.1340 67 H33 -5.2721 -3.8482 -10.0888 H 1 <0> 0.1144 68 H34 -7.6041 -0.8887 -10.0530 H 1 <0> 0.4181 69 H35 -5.3268 0.5663 -10.8736 H 1 <0> 0.0783 70 H36 -6.6156 0.8169 -12.0754 H 1 <0> 0.0787 71 H37 -7.1632 -5.0167 -12.0883 H 1 <0> 0.4410 72 H38 -7.2571 -3.7240 -13.1056 H 1 <0> 0.4400 73 H39 -5.8053 -4.1610 -12.4605 H 1 <0> 0.4399 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 47 1 16 5 48 1 17 6 7 2 18 6 49 1 19 7 8 1 20 7 50 1 21 8 9 1 22 8 51 1 23 8 52 1 24 9 10 2 25 9 53 1 26 10 11 1 27 10 54 1 28 11 12 2 29 11 55 1 30 12 13 1 31 12 56 1 32 13 14 2 33 13 57 1 34 14 15 1 35 14 58 1 36 15 16 1 37 15 17 1 38 15 26 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 59 1 44 19 60 1 45 20 21 1 46 20 61 1 47 20 62 1 48 21 22 1 49 21 63 1 50 21 64 1 51 22 23 2 52 22 24 1 53 25 65 1 54 26 27 1 55 27 28 1 56 27 66 1 57 27 67 1 58 28 29 1 59 28 30 1 60 28 37 1 61 30 31 2 62 30 32 am 63 32 33 1 64 32 68 1 65 33 34 1 66 33 69 1 67 33 70 1 68 34 35 2 69 34 36 1 70 37 71 1 71 37 72 1 72 37 73 1 @MOLECULE ZINC18179993 45 46 0 0 0 SMALL USER_CHARGES (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.6525 -0.4705 -6.0135 C.3 1 <0> 0.0936 2 C2 3.2930 -0.9020 -4.6927 C.3 1 <0> 0.1144 3 H1 4.2838 -0.4558 -4.6063 H 1 <0> 0.0712 4 C3 3.4155 -2.4276 -4.6591 C.3 1 <0> 0.0895 5 H2 2.4297 -2.8750 -4.7861 H 1 <0> 0.0853 6 C4 4.0019 -2.8554 -3.3102 C.3 1 <0> 0.0828 7 H3 5.0076 -2.4487 -3.2044 H 1 <0> 0.0804 8 C5 3.1112 -2.3188 -2.1855 C.3 1 <0> 0.0598 9 H4 3.5510 -2.5714 -1.2206 H 1 <0> 0.0749 10 C6 3.0005 -0.7973 -2.3146 C.3 1 <0> 0.2262 11 H5 3.9874 -0.3498 -2.1969 H 1 <0> 0.0602 12 O1 2.4778 -0.4665 -3.6028 O.3 1 <0> -0.3419 13 O2 2.1258 -0.2955 -1.3021 O.3 1 <0> -0.3460 14 C7 2.0401 1.1304 -1.2626 C.3 1 <0> 0.2300 15 H6 3.0439 1.5549 -1.2491 H 1 <0> 0.0553 16 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0645 17 H7 1.8408 1.2433 0.8809 H 1 <0> 0.0669 18 C9 1.1461 3.0871 0.0045 C.3 1 <0> 0.0789 19 H8 2.1347 3.5440 0.0476 H 1 <0> 0.0774 20 C10 0.4329 3.5286 -1.2772 C.3 1 <0> 0.0897 21 H9 0.3780 4.6168 -1.3071 H 1 <0> 0.0712 22 C11 1.2190 3.0225 -2.4895 C.3 1 <0> 0.1141 23 H10 2.2121 3.4718 -2.4922 H 1 <0> 0.0744 24 O3 1.3394 1.6003 -2.4176 O.3 1 <0> -0.3387 25 C12 0.4811 3.4079 -3.7732 C.3 1 <0> 0.0923 26 O4 1.2708 3.0389 -4.9056 O.3 1 <0> -0.5455 27 O5 -0.8876 2.9829 -1.3011 O.3 1 <0> -0.5274 28 O6 0.3823 3.4921 1.1423 O.3 1 <0> -0.5474 29 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5200 30 O8 1.8106 -2.9023 -2.2849 O.3 1 <0> -0.5360 31 O9 4.0532 -4.2818 -3.2401 O.3 1 <0> -0.5473 32 O10 4.2773 -2.8609 -5.7134 O.3 1 <0> -0.5569 33 O11 2.6444 0.9562 -6.0952 O.3 1 <0> -0.5447 34 H11 3.2258 -0.8788 -6.8458 H 1 <0> 0.0680 35 H12 1.6292 -0.8429 -6.0598 H 1 <0> 0.0520 36 H13 -0.4758 2.8874 -3.8124 H 1 <0> 0.0641 37 H14 0.3101 4.4843 -3.7848 H 1 <0> 0.0555 38 H15 0.8636 3.2539 -5.7559 H 1 <0> 0.3738 39 H16 -1.4409 3.2592 -0.5577 H 1 <0> 0.3827 40 H17 0.7739 3.2387 1.9894 H 1 <0> 0.3853 41 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.3788 42 H19 1.1921 -2.6029 -1.6046 H 1 <0> 0.3866 43 H20 4.4094 -4.6221 -2.4080 H 1 <0> 0.3853 44 H21 4.4043 -3.8188 -5.7490 H 1 <0> 0.3914 45 H22 2.2517 1.3013 -6.9087 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 36 1 38 25 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03634656 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1884 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4936 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6439 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.7543 5 C3 1.4170 2.0324 -0.0006 C.3 1 <0> 0.0817 6 C4 1.3994 3.5564 0.1335 C.3 1 <0> -0.0012 7 H1 0.9982 3.8306 1.1092 H 1 <0> 0.0690 8 C5 2.8029 4.0887 -0.0002 C.2 1 <0> 0.5056 9 O3 3.3348 4.1366 -1.0962 O.co2 1 <0> -0.6906 10 O4 3.4064 4.4714 0.9876 O.co2 1 <0> -0.6992 11 F1 0.5952 4.1037 -0.8720 F 1 <0> -0.2398 12 C6 2.1814 1.4354 1.1529 C.2 1 <0> 0.5570 13 O5 3.1755 0.7618 0.9419 O.co2 1 <0> -0.6723 14 O6 1.8058 1.6261 2.2970 O.co2 1 <0> -0.7295 15 O7 2.0493 1.6696 -1.2297 O.3 1 <0> -0.5025 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0373 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0533 18 H4 1.6098 2.0202 -2.0165 H 1 <0> 0.3241 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 12 1 9 5 15 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 12 13 2 16 12 14 1 17 15 18 1 @MOLECULE ZINC03869465 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4524 -0.2355 0.0211 C.3 1 <0> -0.1626 2 C2 0.0630 -0.0377 0.0934 C.3 1 <0> -0.0815 3 H1 0.4551 -0.5523 0.9707 H 1 <0> 0.0711 4 C3 0.3780 1.4561 0.1952 C.3 1 <0> -0.1141 5 C4 -0.1869 2.0083 1.5055 C.3 1 <0> -0.1227 6 C5 0.1282 3.5021 1.6073 C.3 1 <0> -0.1151 7 C6 -0.4367 4.0543 2.9175 C.3 1 <0> -0.0981 8 C7 0.2884 3.4064 4.0988 C.3 1 <0> -0.1495 9 C8 -0.2319 5.5699 2.9626 C.3 1 <0> -0.1491 10 C9 0.7100 -0.6085 -1.1614 C.3 1 <0> -0.0788 11 H2 1.7630 -0.3341 -1.2124 H 1 <0> 0.0676 12 C10 -0.0337 -0.1039 -2.4263 C.3 1 <0> -0.1235 13 C11 -0.8047 -1.3266 -2.9998 C.3 1 <0> -0.1175 14 C12 -0.8579 -2.2771 -1.7902 C.3 1 <0> -0.1020 15 H3 -1.5710 -1.8499 -1.0589 H 1 <0> 0.0979 16 C13 0.5782 -2.1420 -1.2411 C.3 1 <0> -0.0428 17 C14 0.7249 -2.9051 0.0433 C.3 1 <0> -0.1013 18 C15 0.1616 -4.3282 -0.0675 C.3 1 <0> -0.1096 19 C16 -0.2737 -4.7046 -1.4710 C.3 1 <0> -0.0656 20 H4 0.6041 -4.7909 -2.1205 H 1 <0> 0.0750 21 C17 -1.2560 -3.6935 -2.0640 C.3 1 <0> -0.0642 22 H5 -2.2514 -3.8732 -1.6131 H 1 <0> 0.0627 23 C18 -1.3711 -3.9926 -3.5644 C.3 1 <0> -0.0789 24 C19 -1.8273 -5.4194 -3.7125 C.2 1 <0> -0.1627 25 C20 -1.6461 -6.3253 -2.8026 C.2 1 <0> -0.1006 26 C21 -0.9191 -6.0892 -1.5015 C.3 1 <0> -0.0141 27 C22 -1.8958 -6.3058 -0.3542 C.3 1 <0> -0.0993 28 C23 -3.1918 -6.9302 -0.8719 C.3 1 <0> -0.1087 29 C24 -2.9353 -8.1423 -1.7597 C.3 1 <0> 0.1124 30 H6 -3.8963 -8.5831 -2.0464 H 1 <0> 0.0498 31 C25 -2.1810 -7.7293 -3.0295 C.3 1 <0> -0.1209 32 O1 -2.1817 -9.1212 -1.0425 O.3 1 <0> -0.5621 33 C26 0.2101 -7.1194 -1.3865 C.3 1 <0> -0.1456 34 C27 1.6362 -2.5930 -2.2589 C.3 1 <0> -0.1496 35 H7 -1.7926 -0.0653 -1.0004 H 1 <0> 0.0672 36 H8 -1.7007 -1.2533 0.3219 H 1 <0> 0.0604 37 H9 -1.9434 0.4711 0.6901 H 1 <0> 0.0543 38 H10 1.4581 1.6019 0.1751 H 1 <0> 0.0587 39 H11 -0.0751 1.9811 -0.6457 H 1 <0> 0.0609 40 H12 -1.2669 1.8626 1.5256 H 1 <0> 0.0637 41 H13 0.2663 1.4833 2.3464 H 1 <0> 0.0623 42 H14 1.2082 3.6478 1.5872 H 1 <0> 0.0600 43 H15 -0.3250 4.0271 0.7664 H 1 <0> 0.0596 44 H16 -1.5017 3.8297 2.9774 H 1 <0> 0.0675 45 H17 -0.1141 3.7998 5.0322 H 1 <0> 0.0519 46 H18 0.1425 2.3266 4.0667 H 1 <0> 0.0564 47 H19 1.3533 3.6310 4.0389 H 1 <0> 0.0531 48 H20 -0.7485 6.0315 2.1211 H 1 <0> 0.0532 49 H21 -0.6344 5.9633 3.8961 H 1 <0> 0.0534 50 H22 0.8330 5.7946 2.9028 H 1 <0> 0.0535 51 H23 -0.7335 0.6848 -2.1553 H 1 <0> 0.0692 52 H24 0.6846 0.2611 -3.1586 H 1 <0> 0.0577 53 H25 -1.8168 -1.0295 -3.2863 H 1 <0> 0.0572 54 H26 -0.2867 -1.7653 -3.8426 H 1 <0> 0.0703 55 H27 1.7916 -2.9666 0.3141 H 1 <0> 0.0543 56 H28 0.2134 -2.4038 0.8740 H 1 <0> 0.0633 57 H29 0.9291 -5.0324 0.2802 H 1 <0> 0.0577 58 H30 -0.6901 -4.4174 0.6193 H 1 <0> 0.0605 59 H31 -2.1054 -3.3285 -4.0153 H 1 <0> 0.0699 60 H32 -0.4044 -3.8671 -4.0443 H 1 <0> 0.0726 61 H33 -2.3305 -5.7018 -4.6232 H 1 <0> 0.0994 62 H34 -1.4479 -6.9652 0.3894 H 1 <0> 0.0691 63 H35 -2.1329 -5.3485 0.1130 H 1 <0> 0.0651 64 H36 -3.7973 -7.2403 -0.0158 H 1 <0> 0.0635 65 H37 -3.7492 -6.1811 -1.4359 H 1 <0> 0.0732 66 H38 -2.8697 -7.7252 -3.8796 H 1 <0> 0.0703 67 H39 -1.3675 -8.4229 -3.2315 H 1 <0> 0.0809 68 H40 -1.9852 -9.9183 -1.5535 H 1 <0> 0.3753 69 H41 0.7467 -6.9674 -0.4500 H 1 <0> 0.0539 70 H42 -0.2116 -8.1243 -1.4047 H 1 <0> 0.0704 71 H43 0.8983 -6.9990 -2.2232 H 1 <0> 0.0460 72 H44 2.6015 -2.1612 -1.9950 H 1 <0> 0.0500 73 H45 1.7097 -3.6805 -2.2488 H 1 <0> 0.0595 74 H46 1.3482 -2.2575 -3.2552 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03634658 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1895 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4938 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6446 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.7547 5 C3 1.4170 2.0324 -0.0006 C.3 1 <0> 0.0716 6 C4 1.3963 3.5622 0.0079 C.3 1 <0> 0.0125 7 H1 0.9660 3.9146 0.9453 H 1 <0> 0.0362 8 C5 2.8035 4.0844 -0.1266 C.2 1 <0> 0.4968 9 O3 3.3683 4.0435 -1.2063 O.co2 1 <0> -0.6572 10 O4 3.3772 4.5477 0.8443 O.co2 1 <0> -0.7243 11 F1 0.6232 4.0240 -1.0628 F 1 <0> -0.2124 12 C6 2.1224 1.5464 -1.2404 C.2 1 <0> 0.5646 13 O5 1.6913 1.8411 -2.3422 O.co2 1 <0> -0.7134 14 O6 3.1241 0.8584 -1.1418 O.co2 1 <0> -0.6840 15 O7 2.1082 1.5590 1.1571 O.3 1 <0> -0.5042 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0632 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0279 18 H4 1.7088 1.8343 1.9937 H 1 <0> 0.3176 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 12 1 9 5 15 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 12 13 2 16 12 14 1 17 15 18 1 @MOLECULE ZINC03869466 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6608 0.0390 -1.3046 C.3 1 <0> -0.1523 2 C2 0.0147 0.1349 0.0790 C.3 1 <0> -0.0804 3 H1 -0.0106 1.1773 0.3967 H 1 <0> 0.0690 4 C3 -1.4122 -0.4134 0.0146 C.3 1 <0> -0.1240 5 C4 -2.1595 0.2445 -1.1471 C.3 1 <0> -0.1269 6 C5 -3.5865 -0.3038 -1.2114 C.3 1 <0> -0.1145 7 C6 -4.3337 0.3542 -2.3731 C.3 1 <0> -0.0977 8 C7 -3.6827 -0.0555 -3.6957 C.3 1 <0> -0.1492 9 C8 -5.7949 -0.0995 -2.3619 C.3 1 <0> -0.1489 10 C9 0.8272 -0.6802 1.0762 C.3 1 <0> -0.0792 11 H2 1.8466 -0.3023 1.1446 H 1 <0> 0.0674 12 C10 0.8403 -2.1759 0.6633 C.3 1 <0> -0.1233 13 C11 -0.0484 -2.9248 1.6967 C.3 1 <0> -0.1170 14 C12 -0.8841 -1.7813 2.2997 C.3 1 <0> -0.1119 15 H3 -1.6113 -1.4557 1.5310 H 1 <0> 0.1075 16 C13 0.1912 -0.6889 2.4800 C.3 1 <0> -0.0421 17 C14 -0.4335 0.5921 2.9518 C.3 1 <0> -0.1025 18 C15 -1.3876 0.3644 4.1317 C.3 1 <0> -0.1095 19 C16 -1.3768 -1.0576 4.6597 C.3 1 <0> -0.0656 20 H4 -0.4160 -1.2662 5.1425 H 1 <0> 0.0747 21 C17 -1.6341 -2.0868 3.5581 C.3 1 <0> -0.0631 22 H5 -2.7181 -2.0867 3.3312 H 1 <0> 0.0624 23 C18 -1.2854 -3.4670 4.1304 C.3 1 <0> -0.0790 24 C19 -2.1354 -3.6828 5.3538 C.2 1 <0> -0.1626 25 C20 -2.6434 -2.7143 6.0505 C.2 1 <0> -0.1008 26 C21 -2.4172 -1.2505 5.7620 C.3 1 <0> -0.0137 27 C22 -3.7561 -0.6107 5.4224 C.3 1 <0> -0.0991 28 C23 -4.8993 -1.5777 5.7316 C.3 1 <0> -0.1085 29 C24 -4.7880 -2.1767 7.1287 C.3 1 <0> 0.1124 30 H6 -5.6637 -2.8076 7.3161 H 1 <0> 0.0496 31 C25 -3.5235 -3.0364 7.2466 C.3 1 <0> -0.1209 32 O1 -4.7609 -1.1345 8.1053 O.3 1 <0> -0.5621 33 C26 -1.8641 -0.5893 7.0294 C.3 1 <0> -0.1456 34 C27 1.3111 -1.1254 3.4359 C.3 1 <0> -0.1494 35 H7 0.6899 -1.0038 -1.6205 H 1 <0> 0.0563 36 H8 0.0768 0.6190 -2.0193 H 1 <0> 0.0575 37 H9 1.6759 0.4335 -1.2597 H 1 <0> 0.0504 38 H10 -1.3804 -1.4922 -0.1383 H 1 <0> 0.0701 39 H11 -1.9283 -0.1941 0.9493 H 1 <0> 0.0768 40 H12 -2.1914 1.3233 -0.9942 H 1 <0> 0.0579 41 H13 -1.6435 0.0252 -2.0818 H 1 <0> 0.0677 42 H14 -3.5546 -1.3825 -1.3644 H 1 <0> 0.0598 43 H15 -4.1025 -0.0844 -0.2767 H 1 <0> 0.0591 44 H16 -4.2890 1.4380 -2.2666 H 1 <0> 0.0673 45 H17 -4.2150 0.4132 -4.5233 H 1 <0> 0.0516 46 H18 -2.6417 0.2677 -3.7037 H 1 <0> 0.0561 47 H19 -3.7274 -1.1394 -3.8023 H 1 <0> 0.0530 48 H20 -6.2587 0.1924 -1.4197 H 1 <0> 0.0531 49 H21 -6.3273 0.3692 -3.1895 H 1 <0> 0.0530 50 H22 -5.8396 -1.1834 -2.4685 H 1 <0> 0.0533 51 H23 0.4250 -2.2884 -0.3367 H 1 <0> 0.0683 52 H24 1.8578 -2.5617 0.6974 H 1 <0> 0.0577 53 H25 -0.7020 -3.6345 1.1829 H 1 <0> 0.0568 54 H26 0.5488 -3.4326 2.4426 H 1 <0> 0.0695 55 H27 0.3576 1.2924 3.2661 H 1 <0> 0.0541 56 H28 -0.9981 1.0869 2.1522 H 1 <0> 0.0646 57 H29 -1.1129 1.0575 4.9379 H 1 <0> 0.0574 58 H30 -2.4033 0.6313 3.8116 H 1 <0> 0.0605 59 H31 -1.5080 -4.2362 3.3940 H 1 <0> 0.0697 60 H32 -0.2348 -3.5013 4.4056 H 1 <0> 0.0723 61 H33 -2.3311 -4.6959 5.6663 H 1 <0> 0.0991 62 H34 -3.8853 0.3012 6.0055 H 1 <0> 0.0689 63 H35 -3.7869 -0.3636 4.3599 H 1 <0> 0.0652 64 H36 -5.8463 -1.0367 5.6529 H 1 <0> 0.0634 65 H37 -4.8979 -2.3808 4.9934 H 1 <0> 0.0732 66 H38 -3.7972 -4.0953 7.2245 H 1 <0> 0.0702 67 H39 -3.0021 -2.8209 8.1769 H 1 <0> 0.0808 68 H40 -4.6908 -1.4509 9.0164 H 1 <0> 0.3753 69 H41 -1.6963 0.4713 6.8423 H 1 <0> 0.0538 70 H42 -2.5807 -0.7059 7.8424 H 1 <0> 0.0703 71 H43 -0.9218 -1.0631 7.3048 H 1 <0> 0.0459 72 H44 2.2029 -0.5277 3.2477 H 1 <0> 0.0497 73 H45 0.9867 -0.9797 4.4662 H 1 <0> 0.0590 74 H46 1.5385 -2.1788 3.2721 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC30731069 46 45 0 0 0 SMALL USER_CHARGES pentadecanoic acid @ATOM 1 C1 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1550 2 C2 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1266 3 C3 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1218 4 C4 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1214 5 C5 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1212 6 C6 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1208 7 C7 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1211 8 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1204 9 C9 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1210 10 C10 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1197 11 C11 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1199 12 C12 2.7554 5.0768 0.0030 C.3 1 <0> -0.1201 13 C13 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0994 14 C14 1.2350 3.0943 0.0069 C.3 1 <0> -0.1585 15 C15 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 16 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6427 17 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7802 18 H1 11.8616 16.5426 -0.0224 H 1 <0> 0.0527 19 H2 12.3141 15.0618 -0.9329 H 1 <0> 0.0535 20 H3 12.3314 15.0521 0.8633 H 1 <0> 0.0535 21 H4 9.8626 15.3713 0.8887 H 1 <0> 0.0604 22 H5 9.8452 15.3811 -0.9074 H 1 <0> 0.0604 23 H6 10.7939 13.0792 -0.9290 H 1 <0> 0.0607 24 H7 10.8110 13.0695 0.8672 H 1 <0> 0.0607 25 H8 8.3420 13.3888 0.8925 H 1 <0> 0.0605 26 H9 8.3248 13.3984 -0.9037 H 1 <0> 0.0605 27 H10 9.2734 11.0967 -0.9251 H 1 <0> 0.0605 28 H11 9.2905 11.0870 0.8711 H 1 <0> 0.0605 29 H12 6.8216 11.4062 0.8964 H 1 <0> 0.0602 30 H13 6.8044 11.4158 -0.8998 H 1 <0> 0.0602 31 H14 7.7528 9.1140 -0.9212 H 1 <0> 0.0603 32 H15 7.7700 9.1044 0.8750 H 1 <0> 0.0603 33 H16 5.3011 9.4236 0.9003 H 1 <0> 0.0598 34 H17 5.2839 9.4333 -0.8959 H 1 <0> 0.0598 35 H18 6.2323 7.1315 -0.9174 H 1 <0> 0.0602 36 H19 6.2495 7.1217 0.8788 H 1 <0> 0.0602 37 H20 3.7806 7.4411 0.9041 H 1 <0> 0.0589 38 H21 3.7634 7.4507 -0.8921 H 1 <0> 0.0589 39 H22 4.7120 5.1490 -0.9135 H 1 <0> 0.0598 40 H23 4.7291 5.1393 0.8827 H 1 <0> 0.0598 41 H24 2.2601 5.4585 0.9080 H 1 <0> 0.0555 42 H25 2.2429 5.4681 -0.8882 H 1 <0> 0.0555 43 H26 3.1915 3.1664 -0.9096 H 1 <0> 0.0586 44 H27 3.2086 3.1567 0.8866 H 1 <0> 0.0586 45 H28 0.7397 3.4760 0.9119 H 1 <0> 0.0613 46 H29 0.7225 3.4856 -0.8843 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 11 1 30 10 37 1 31 10 38 1 32 11 12 1 33 11 39 1 34 11 40 1 35 12 13 1 36 12 41 1 37 12 42 1 38 13 14 1 39 13 43 1 40 13 44 1 41 14 15 1 42 14 45 1 43 14 46 1 44 15 16 2 45 15 17 1 @MOLECULE ZINC03869467 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2055 1.4043 0.1611 C.3 1 <0> -0.1558 2 C2 0.0030 -0.1033 -0.0033 C.3 1 <0> -0.0861 3 H1 -1.0629 -0.3307 0.0132 H 1 <0> 0.0772 4 C3 0.6993 -0.8395 1.1430 C.3 1 <0> -0.1163 5 C4 0.0196 -0.4817 2.4663 C.3 1 <0> -0.1221 6 C5 0.7159 -1.2178 3.6127 C.3 1 <0> -0.1150 7 C6 0.0362 -0.8601 4.9359 C.3 1 <0> -0.0982 8 C7 -1.4003 -1.3867 4.9301 C.3 1 <0> -0.1493 9 C8 0.8079 -1.4961 6.0939 C.3 1 <0> -0.1490 10 C9 0.5991 -0.5547 -1.3343 C.3 1 <0> -0.0790 11 H2 1.6467 -0.2904 -1.4104 H 1 <0> 0.0700 12 C10 0.3926 -2.0782 -1.5332 C.3 1 <0> -0.1209 13 C11 -0.2047 -2.2563 -2.9597 C.3 1 <0> -0.1176 14 C12 0.1603 -0.9186 -3.6270 C.3 1 <0> -0.0741 15 H3 1.2583 -0.9086 -3.7764 H 1 <0> 0.0654 16 C13 -0.1911 0.0793 -2.5027 C.3 1 <0> -0.0473 17 C14 0.2460 1.4683 -2.8816 C.3 1 <0> -0.1041 18 C15 -0.1589 1.8217 -4.3162 C.3 1 <0> -0.1096 19 C16 -1.1029 0.8075 -4.9385 C.3 1 <0> -0.0671 20 H4 -2.0533 0.8089 -4.3949 H 1 <0> 0.0769 21 C17 -0.5058 -0.6014 -4.9277 C.3 1 <0> -0.0652 22 H5 0.2478 -0.6617 -5.7368 H 1 <0> 0.0641 23 C18 -1.6323 -1.5828 -5.2742 C.3 1 <0> -0.0781 24 C19 -2.1881 -1.1832 -6.6149 C.2 1 <0> -0.1628 25 C20 -2.0928 0.0157 -7.1000 C.2 1 <0> -0.1003 26 C21 -1.4613 1.1787 -6.3757 C.3 1 <0> -0.0134 27 C22 -0.2532 1.6500 -7.1737 C.3 1 <0> -0.0996 28 C23 -0.2318 0.9818 -8.5479 C.3 1 <0> -0.1087 29 C24 -1.5762 1.0762 -9.2592 C.3 1 <0> 0.1128 30 H6 -1.4800 0.6378 -10.2592 H 1 <0> 0.0493 31 C25 -2.6500 0.3042 -8.4837 C.3 1 <0> -0.1212 32 O1 -1.9616 2.4428 -9.3976 O.3 1 <0> -0.5614 33 C26 -2.4830 2.3195 -6.3113 C.3 1 <0> -0.1452 34 C27 -1.6657 0.0438 -2.1047 C.3 1 <0> -0.1493 35 H7 1.2552 1.6496 -0.0006 H 1 <0> 0.0514 36 H8 -0.4080 1.9348 -0.5671 H 1 <0> 0.0617 37 H9 -0.0863 1.7024 1.1681 H 1 <0> 0.0536 38 H10 0.6313 -1.9149 0.9787 H 1 <0> 0.0617 39 H11 1.7476 -0.5434 1.1814 H 1 <0> 0.0577 40 H12 0.0877 0.5937 2.6306 H 1 <0> 0.0624 41 H13 -1.0287 -0.7778 2.4280 H 1 <0> 0.0619 42 H14 0.6479 -2.2932 3.4483 H 1 <0> 0.0598 43 H15 1.7642 -0.9218 3.6510 H 1 <0> 0.0594 44 H16 0.0257 0.2230 5.0577 H 1 <0> 0.0675 45 H17 -1.8845 -1.1318 5.8728 H 1 <0> 0.0519 46 H18 -1.9500 -0.9336 4.1051 H 1 <0> 0.0564 47 H19 -1.3897 -2.4698 4.8082 H 1 <0> 0.0531 48 H20 1.8313 -1.1210 6.0980 H 1 <0> 0.0532 49 H21 0.3237 -1.2412 7.0366 H 1 <0> 0.0533 50 H22 0.8184 -2.5792 5.9720 H 1 <0> 0.0535 51 H23 1.3472 -2.5970 -1.4629 H 1 <0> 0.0597 52 H24 -0.3037 -2.4616 -0.7890 H 1 <0> 0.0643 53 H25 0.2952 -3.0798 -3.4739 H 1 <0> 0.0582 54 H26 -1.2731 -2.4202 -2.9261 H 1 <0> 0.0719 55 H27 -0.1973 2.1981 -2.1896 H 1 <0> 0.0643 56 H28 1.3386 1.5501 -2.7843 H 1 <0> 0.0572 57 H29 -0.6294 2.8121 -4.3161 H 1 <0> 0.0593 58 H30 0.7509 1.8953 -4.9263 H 1 <0> 0.0596 59 H31 -1.2333 -2.5930 -5.3337 H 1 <0> 0.0702 60 H32 -2.4162 -1.5318 -4.5235 H 1 <0> 0.0734 61 H33 -2.6914 -1.9350 -7.2016 H 1 <0> 0.0999 62 H34 -0.2913 2.7317 -7.2942 H 1 <0> 0.0693 63 H35 0.6630 1.3815 -6.6422 H 1 <0> 0.0648 64 H36 0.5296 1.4706 -9.1628 H 1 <0> 0.0636 65 H37 0.0420 -0.0681 -8.4305 H 1 <0> 0.0731 66 H38 -2.8626 -0.6403 -8.9940 H 1 <0> 0.0704 67 H39 -3.5662 0.8875 -8.4164 H 1 <0> 0.0810 68 H40 -2.8104 2.5689 -9.8434 H 1 <0> 0.3756 69 H41 -2.0431 3.1724 -5.7945 H 1 <0> 0.0540 70 H42 -2.7642 2.6130 -7.3227 H 1 <0> 0.0707 71 H43 -3.3683 1.9843 -5.7709 H 1 <0> 0.0463 72 H44 -1.8312 0.7165 -1.2631 H 1 <0> 0.0597 73 H45 -2.2777 0.3610 -2.9491 H 1 <0> 0.0589 74 H46 -1.9404 -0.9713 -1.8180 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03634659 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1897 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4937 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6429 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.7550 5 C3 1.4170 2.0324 -0.0006 C.3 1 <0> 0.0759 6 C4 1.3994 3.5564 0.1335 C.3 1 <0> 0.0095 7 H1 0.8465 3.9881 -0.7007 H 1 <0> 0.0363 8 C5 2.8132 4.0780 0.1228 C.2 1 <0> 0.4995 9 O3 3.4699 4.0381 -0.9036 O.co2 1 <0> -0.6959 10 O4 3.3003 4.5399 1.1406 O.co2 1 <0> -0.6930 11 F1 0.7804 3.9115 1.3368 F 1 <0> -0.2084 12 C6 2.1814 1.4354 1.1529 C.2 1 <0> 0.5559 13 O5 3.1755 0.7618 0.9419 O.co2 1 <0> -0.6801 14 O6 1.8058 1.6261 2.2970 O.co2 1 <0> -0.7167 15 O7 2.0493 1.6696 -1.2297 O.3 1 <0> -0.4967 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0290 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0608 18 H4 1.6098 2.0202 -2.0165 H 1 <0> 0.3177 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 12 1 9 5 15 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 12 13 2 16 12 14 1 17 15 18 1 @MOLECULE ZINC03869468 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4725 1.4888 0.2078 C.3 1 <0> -0.1511 2 C2 -0.0423 0.0250 0.0924 C.3 1 <0> -0.0867 3 H1 -0.9249 -0.6146 0.0986 H 1 <0> 0.0773 4 C3 0.7264 -0.1791 -1.2146 C.3 1 <0> -0.1239 5 C4 -0.1836 0.1534 -2.3988 C.3 1 <0> -0.1226 6 C5 0.5851 -0.0508 -3.7058 C.3 1 <0> -0.1145 7 C6 -0.3249 0.2817 -4.8899 C.3 1 <0> -0.0980 8 C7 -0.6807 1.7694 -4.8577 C.3 1 <0> -0.1492 9 C8 0.4012 -0.0408 -6.1975 C.3 1 <0> -0.1489 10 C9 0.8560 -0.3359 1.2728 C.3 1 <0> -0.0792 11 H2 1.7786 0.2312 1.2578 H 1 <0> 0.0701 12 C10 0.1004 -0.1357 2.6116 C.3 1 <0> -0.1207 13 C11 0.3061 -1.4439 3.4300 C.3 1 <0> -0.1176 14 C12 1.5296 -2.0658 2.7341 C.3 1 <0> -0.0741 15 H3 2.4081 -1.4357 2.9771 H 1 <0> 0.0654 16 C13 1.1672 -1.8505 1.2489 C.3 1 <0> -0.0474 17 C14 2.3208 -2.2451 0.3671 C.3 1 <0> -0.1045 18 C15 2.9169 -3.5950 0.7788 C.3 1 <0> -0.1096 19 C16 2.0757 -4.3321 1.8064 C.3 1 <0> -0.0670 20 H4 1.1101 -4.6006 1.3658 H 1 <0> 0.0769 21 C17 1.8512 -3.4885 3.0632 C.3 1 <0> -0.0652 22 H5 2.7809 -3.5127 3.6642 H 1 <0> 0.0641 23 C18 0.7528 -4.1715 3.8875 C.3 1 <0> -0.0781 24 C19 1.2131 -5.5731 4.1869 C.2 1 <0> -0.1628 25 C20 2.0838 -6.2091 3.4665 C.2 1 <0> -0.1004 26 C21 2.7152 -5.6582 2.2119 C.3 1 <0> -0.0130 27 C22 4.2161 -5.5358 2.4367 C.3 1 <0> -0.0997 28 C23 4.6180 -6.2429 3.7305 C.3 1 <0> -0.1088 29 C24 4.0447 -7.6518 3.8231 C.3 1 <0> 0.1128 30 H6 4.4180 -8.1273 4.7375 H 1 <0> 0.0493 31 C25 2.5133 -7.6063 3.8809 C.3 1 <0> -0.1212 32 O1 4.4681 -8.4270 2.7028 O.3 1 <0> -0.5614 33 C26 2.4686 -6.6516 1.0711 C.3 1 <0> -0.1452 34 C27 -0.1229 -2.5565 0.8349 C.3 1 <0> -0.1490 35 H7 0.4100 2.1284 0.2017 H 1 <0> 0.0507 36 H8 -1.1139 1.7465 -0.6350 H 1 <0> 0.0542 37 H9 -1.0202 1.6342 1.1389 H 1 <0> 0.0530 38 H10 1.5971 0.4765 -1.2302 H 1 <0> 0.0576 39 H11 1.0517 -1.2169 -1.2865 H 1 <0> 0.0740 40 H12 -1.0543 -0.5022 -2.3831 H 1 <0> 0.0576 41 H13 -0.5089 1.1912 -2.3268 H 1 <0> 0.0654 42 H14 1.4558 0.6048 -3.7214 H 1 <0> 0.0598 43 H15 0.9104 -1.0886 -3.7777 H 1 <0> 0.0593 44 H16 -1.2370 -0.3115 -4.8250 H 1 <0> 0.0674 45 H17 -1.3290 2.0063 -5.7014 H 1 <0> 0.0517 46 H18 -1.1980 1.9992 -3.9262 H 1 <0> 0.0561 47 H19 0.2314 2.3626 -4.9227 H 1 <0> 0.0530 48 H20 0.6547 -1.1007 -6.2204 H 1 <0> 0.0532 49 H21 -0.2471 0.1960 -7.0411 H 1 <0> 0.0532 50 H22 1.3133 0.5524 -6.2624 H 1 <0> 0.0534 51 H23 0.5182 0.7110 3.1536 H 1 <0> 0.0597 52 H24 -0.9605 0.0205 2.4226 H 1 <0> 0.0641 53 H25 0.5483 -1.2017 4.4669 H 1 <0> 0.0583 54 H26 -0.5636 -2.0847 3.3812 H 1 <0> 0.0719 55 H27 1.9864 -2.3003 -0.6783 H 1 <0> 0.0657 56 H28 3.1038 -1.4742 0.4178 H 1 <0> 0.0576 57 H29 3.0339 -4.2167 -0.1167 H 1 <0> 0.0594 58 H30 3.9215 -3.4218 1.1864 H 1 <0> 0.0597 59 H31 0.6047 -3.6315 4.8200 H 1 <0> 0.0702 60 H32 -0.1737 -4.2042 3.3207 H 1 <0> 0.0734 61 H33 0.7958 -6.0729 5.0465 H 1 <0> 0.0999 62 H34 4.7509 -5.9784 1.5975 H 1 <0> 0.0693 63 H35 4.4886 -4.4808 2.5180 H 1 <0> 0.0648 64 H36 5.7096 -6.3010 3.7729 H 1 <0> 0.0636 65 H37 4.2709 -5.6548 4.5818 H 1 <0> 0.0731 66 H38 2.1794 -7.8002 4.9049 H 1 <0> 0.0704 67 H39 2.0836 -8.3543 3.2177 H 1 <0> 0.0810 68 H40 4.1353 -9.3349 2.7043 H 1 <0> 0.3756 69 H41 2.9220 -6.2729 0.1551 H 1 <0> 0.0540 70 H42 2.9125 -7.6142 1.3252 H 1 <0> 0.0707 71 H43 1.3959 -6.7744 0.9217 H 1 <0> 0.0463 72 H44 -0.3565 -2.3088 -0.2005 H 1 <0> 0.0600 73 H45 0.0062 -3.6346 0.9304 H 1 <0> 0.0588 74 H46 -0.9388 -2.2298 1.4796 H 1 <0> 0.0570 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03918156 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2065 1.5132 0.1145 C.3 1 <0> -0.1505 2 C2 0.0028 0.0010 0.0021 C.3 1 <0> -0.0879 3 H1 -1.0635 -0.2244 0.0211 H 1 <0> 0.0689 4 C3 0.6922 -0.6952 1.1772 C.3 1 <0> -0.0882 5 C4 0.0063 -0.2904 2.4835 C.3 1 <0> -0.1821 6 C5 0.6854 -0.9762 3.6409 C.2 1 <0> 0.4869 7 O1 1.6304 -1.7198 3.4396 O.co2 1 <0> -0.7003 8 O2 0.2898 -0.7874 4.7786 O.co2 1 <0> -0.7116 9 C6 0.6063 -0.4986 -1.3121 C.3 1 <0> -0.0698 10 H2 1.6563 -0.2135 -1.3773 H 1 <0> 0.0666 11 C7 0.4602 -2.0371 -1.4192 C.3 1 <0> -0.1217 12 C8 -0.3312 -2.3120 -2.7271 C.3 1 <0> -0.1144 13 C9 -0.0549 -1.0587 -3.5646 C.3 1 <0> -0.0829 14 H3 0.9542 -1.0915 -3.9755 H 1 <0> 0.0681 15 C10 -0.1692 0.0656 -2.4979 C.3 1 <0> -0.0536 16 C11 0.3718 1.3393 -3.1171 C.3 1 <0> -0.1065 17 C12 -0.5558 1.7088 -4.2870 C.3 1 <0> -0.1170 18 C13 -0.6421 0.5777 -5.3057 C.3 1 <0> -0.0716 19 H4 0.3403 0.4327 -5.7553 H 1 <0> 0.0695 20 C14 -1.0610 -0.7592 -4.6601 C.3 1 <0> -0.0739 21 H5 -2.0560 -0.6543 -4.2276 H 1 <0> 0.0807 22 C15 -1.0472 -1.8687 -5.7126 C.3 1 <0> -0.1145 23 C16 -2.0290 -1.5206 -6.8332 C.3 1 <0> -0.1147 24 C17 -1.6154 -0.1986 -7.4832 C.3 1 <0> -0.0731 25 H6 -2.3134 0.0478 -8.2833 H 1 <0> 0.0659 26 C18 -1.6405 0.9388 -6.4064 C.3 1 <0> -0.0482 27 C19 -1.2237 2.2591 -7.0584 C.3 1 <0> -0.1081 28 C20 0.1793 2.1123 -7.6511 C.3 1 <0> -0.1528 29 C21 0.1743 1.0033 -8.7054 C.3 1 <0> 0.1060 30 H7 -0.5284 1.2592 -9.4984 H 1 <0> 0.0515 31 C22 -0.2046 -0.3350 -8.0599 C.3 1 <0> -0.1087 32 O3 1.4852 0.8649 -9.2570 O.3 1 <0> -0.5707 33 C23 -3.0388 1.0813 -5.8018 C.3 1 <0> -0.1456 34 C24 -1.6361 0.2623 -2.1102 C.3 1 <0> -0.1497 35 H8 1.2731 1.7341 0.1549 H 1 <0> 0.0490 36 H9 -0.2337 2.0046 -0.7531 H 1 <0> 0.0545 37 H10 -0.2747 1.8782 1.0219 H 1 <0> 0.0532 38 H11 0.6235 -1.7757 1.0504 H 1 <0> 0.0599 39 H12 1.7407 -0.3992 1.2105 H 1 <0> 0.0544 40 H13 0.0750 0.7900 2.6103 H 1 <0> 0.0552 41 H14 -1.0422 -0.5864 2.4503 H 1 <0> 0.0513 42 H15 1.4439 -2.5036 -1.4722 H 1 <0> 0.0598 43 H16 -0.0908 -2.4213 -0.5608 H 1 <0> 0.0704 44 H17 0.0489 -3.2023 -3.2281 H 1 <0> 0.0577 45 H18 -1.3968 -2.4101 -2.5197 H 1 <0> 0.0636 46 H19 0.3728 2.1399 -2.3775 H 1 <0> 0.0675 47 H20 1.3841 1.1719 -3.4851 H 1 <0> 0.0581 48 H21 -1.5532 1.9167 -3.8995 H 1 <0> 0.0673 49 H22 -0.1717 2.6028 -4.7783 H 1 <0> 0.0569 50 H23 -0.0433 -1.9649 -6.1260 H 1 <0> 0.0621 51 H24 -1.3420 -2.8111 -5.2510 H 1 <0> 0.0616 52 H25 -2.0203 -2.3121 -7.5826 H 1 <0> 0.0585 53 H26 -3.0328 -1.4235 -6.4195 H 1 <0> 0.0652 54 H27 -1.9284 2.5118 -7.8505 H 1 <0> 0.0590 55 H28 -1.2205 3.0499 -6.3082 H 1 <0> 0.0694 56 H29 0.4782 3.0526 -8.1143 H 1 <0> 0.0597 57 H30 0.8835 1.8574 -6.8591 H 1 <0> 0.0760 58 H31 0.4927 -0.5826 -7.2594 H 1 <0> 0.0803 59 H32 -0.1934 -1.1268 -8.8089 H 1 <0> 0.0661 60 H33 1.8179 1.6650 -9.6861 H 1 <0> 0.3733 61 H34 -3.0300 1.8680 -5.0474 H 1 <0> 0.0587 62 H35 -3.7496 1.3386 -6.5869 H 1 <0> 0.0496 63 H36 -3.3328 0.1386 -5.3401 H 1 <0> 0.0628 64 H37 -1.7098 1.0404 -1.3504 H 1 <0> 0.0605 65 H38 -2.2079 0.5580 -2.9898 H 1 <0> 0.0570 66 H39 -2.0356 -0.6713 -1.7141 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 42 1 21 11 43 1 22 12 13 1 23 12 44 1 24 12 45 1 25 13 14 1 26 13 20 1 27 13 15 1 28 15 16 1 29 15 34 1 30 16 17 1 31 16 46 1 32 16 47 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 1 37 18 26 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 50 1 43 22 51 1 44 23 24 1 45 23 52 1 46 23 53 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 54 1 54 27 55 1 55 28 29 1 56 28 56 1 57 28 57 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 58 1 62 31 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @MOLECULE ZINC05998596 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5471 -0.2226 -1.8016 C.3 1 <0> 0.0269 2 O1 -0.0346 -0.0094 -0.5138 O.3 1 <0> -0.2966 3 C2 -1.2622 -0.5534 -0.2927 C.2 1 <0> -0.0759 4 C3 -1.4252 -1.9626 -0.2621 C.2 1 <0> 0.4066 5 O2 -0.4784 -2.7143 -0.4312 O.2 1 <0> -0.4379 6 C4 -2.7801 -2.4825 -0.0181 C.ar 1 <0> -0.2641 7 C5 -3.0321 -3.8601 0.0291 C.ar 1 <0> 0.2220 8 C6 -4.3185 -4.3092 0.2611 C.ar 1 <0> -0.2047 9 C7 -5.3538 -3.3988 0.4463 C.ar 1 <0> 0.1957 10 C8 -5.1120 -2.0349 0.4010 C.ar 1 <0> -0.1819 11 C9 -3.8282 -1.5647 0.1694 C.ar 1 <0> 0.1815 12 O3 -3.5767 -0.2396 0.1229 O.3 1 <0> -0.2032 13 C10 -2.3440 0.2507 -0.0933 C.2 1 <0> 0.1748 14 C11 -2.1566 1.7130 -0.1216 C.ar 1 <0> -0.0600 15 C12 -3.0265 2.5166 -0.8639 C.ar 1 <0> -0.0708 16 C13 -2.8498 3.8834 -0.8887 C.ar 1 <0> -0.1358 17 C14 -1.8093 4.4649 -0.1778 C.ar 1 <0> 0.1081 18 C15 -0.9380 3.6699 0.5646 C.ar 1 <0> 0.0777 19 C16 -1.1120 2.2995 0.5985 C.ar 1 <0> -0.0702 20 O4 0.0804 4.2434 1.2599 O.3 1 <0> -0.4815 21 O5 -1.6394 5.8128 -0.2060 O.3 1 <0> -0.4854 22 O6 -6.6137 -3.8508 0.6731 O.3 1 <0> -0.4867 23 O7 -2.0208 -4.7468 -0.1522 O.3 1 <0> -0.4724 24 H1 1.4756 0.3430 -1.8790 H 1 <0> 0.1000 25 H2 0.7561 -1.2841 -1.9346 H 1 <0> 0.0598 26 H3 -0.1468 0.1106 -2.5734 H 1 <0> 0.0460 27 H4 -4.5204 -5.3695 0.2985 H 1 <0> 0.1514 28 H5 -5.9241 -1.3378 0.5463 H 1 <0> 0.1552 29 H6 -3.8368 2.0667 -1.4183 H 1 <0> 0.1390 30 H7 -3.5224 4.5032 -1.4629 H 1 <0> 0.1433 31 H8 -0.4399 1.6827 1.1768 H 1 <0> 0.1470 32 H9 -0.1517 4.4901 2.1657 H 1 <0> 0.3901 33 H10 -2.1169 6.2841 0.4904 H 1 <0> 0.3932 34 H11 -6.8225 -3.9809 1.6083 H 1 <0> 0.4046 35 H12 -1.5709 -5.0027 0.6646 H 1 <0> 0.4041 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 13 2 7 3 4 1 8 4 5 2 9 4 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 23 1 14 8 9 ar 15 8 27 1 16 9 10 ar 17 9 22 1 18 10 11 ar 19 10 28 1 20 11 12 1 21 12 13 1 22 13 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 15 29 1 27 16 17 ar 28 16 30 1 29 17 18 ar 30 17 21 1 31 18 19 ar 32 18 20 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE ZINC31356870 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1523 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0539 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0772 4 C3 -1.1897 -1.3875 0.0375 C.2 1 <0> -0.1472 5 C4 -1.4220 -2.2863 -0.8868 C.2 1 <0> -0.1477 6 C5 -2.6883 -3.1022 -0.8431 C.3 1 <0> -0.0572 7 H2 -3.2817 -2.8060 0.0219 H 1 <0> 0.0705 8 C6 -2.3349 -4.5869 -0.7349 C.3 1 <0> -0.1461 9 C7 -3.4944 -2.8616 -2.1211 C.3 1 <0> -0.0880 10 C8 -4.7800 -3.6900 -2.0767 C.3 1 <0> -0.1512 11 C9 -3.8478 -1.3769 -2.2293 C.3 1 <0> -0.1466 12 C10 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0667 13 H3 0.2964 -0.5317 2.1468 H 1 <0> 0.0716 14 C11 1.3128 -2.2994 1.3655 C.3 1 <0> -0.1161 15 C12 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1171 16 C13 3.1604 -0.9133 2.0549 C.3 1 <0> -0.0587 17 H4 2.9173 -0.8769 3.1168 H 1 <0> 0.0839 18 C14 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0514 19 C15 2.2015 1.3600 1.8373 C.3 1 <0> -0.1080 20 C16 3.5883 1.9665 1.5650 C.3 1 <0> -0.1185 21 C17 4.7064 1.1167 2.1657 C.3 1 <0> -0.0898 22 C18 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0838 23 C19 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1501 24 C20 6.8394 -0.5044 1.0783 C.2 1 <0> -0.1088 25 C21 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0914 26 C22 9.2201 -0.6765 0.3277 C.3 1 <0> -0.1106 27 C23 9.6812 -1.0926 -1.0728 C.3 1 <0> 0.1087 28 H5 9.0062 -0.6700 -1.8170 H 1 <0> 0.0568 29 C24 9.6751 -2.6173 -1.1886 C.3 1 <0> -0.1112 30 C25 8.2372 -3.1388 -1.1015 C.3 1 <0> -0.0797 31 C26 7.6406 -2.6745 0.2165 C.2 1 <0> -0.0888 32 C27 6.9710 -3.5041 1.0166 C.2 1 <0> -0.1827 33 O1 11.0050 -0.6054 -1.3013 O.3 1 <0> -0.5675 34 C28 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1529 35 H6 0.6390 1.5032 -0.1460 H 1 <0> 0.0675 36 H7 -0.8511 1.0845 -1.0249 H 1 <0> 0.0520 37 H8 -0.8702 1.2093 0.7506 H 1 <0> 0.0539 38 H9 -1.9056 -1.2312 0.8308 H 1 <0> 0.1039 39 H10 -0.7061 -2.4425 -1.6802 H 1 <0> 0.1044 40 H11 -1.7606 -4.7582 0.1755 H 1 <0> 0.0539 41 H12 -3.2508 -5.1770 -0.7033 H 1 <0> 0.0587 42 H13 -1.7415 -4.8831 -1.5999 H 1 <0> 0.0542 43 H14 -2.9010 -3.1578 -2.9861 H 1 <0> 0.0685 44 H15 -5.3734 -3.3938 -1.2117 H 1 <0> 0.0534 45 H16 -5.3542 -3.5186 -2.9872 H 1 <0> 0.0537 46 H17 -4.5282 -4.7477 -1.9997 H 1 <0> 0.0576 47 H18 -2.9319 -0.7868 -2.2609 H 1 <0> 0.0568 48 H19 -4.4220 -1.2055 -3.1398 H 1 <0> 0.0514 49 H20 -4.4412 -1.0807 -1.3643 H 1 <0> 0.0519 50 H21 0.8732 -2.7612 2.2496 H 1 <0> 0.0617 51 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0669 52 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0633 53 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0702 54 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0706 55 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0624 56 H27 3.7383 2.0409 0.4879 H 1 <0> 0.0679 57 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0616 58 H29 5.6665 1.4672 1.7871 H 1 <0> 0.0700 59 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0697 60 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1294 61 H32 7.0129 0.5327 1.3246 H 1 <0> 0.1187 62 H33 9.1810 0.4109 0.3935 H 1 <0> 0.0716 63 H34 9.9137 -1.0652 1.0733 H 1 <0> 0.0830 64 H35 10.1094 -2.9099 -2.1446 H 1 <0> 0.0743 65 H36 10.2652 -3.0446 -0.3778 H 1 <0> 0.0713 66 H37 7.6525 -2.7440 -1.9324 H 1 <0> 0.0765 67 H38 8.2388 -4.2282 -1.1380 H 1 <0> 0.0776 68 H39 6.5576 -3.1416 1.9462 H 1 <0> 0.1074 69 H40 6.8418 -4.5387 0.7353 H 1 <0> 0.1032 70 H41 11.0847 0.3568 -1.2483 H 1 <0> 0.3789 71 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0607 72 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0624 73 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 38 1 10 5 6 1 11 5 39 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 40 1 16 8 41 1 17 8 42 1 18 9 10 1 19 9 11 1 20 9 43 1 21 10 44 1 22 10 45 1 23 10 46 1 24 11 47 1 25 11 48 1 26 11 49 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 50 1 32 14 51 1 33 15 16 1 34 15 52 1 35 15 53 1 36 16 17 1 37 16 22 1 38 16 18 1 39 18 19 1 40 18 34 1 41 19 20 1 42 19 54 1 43 19 55 1 44 20 21 1 45 20 56 1 46 20 57 1 47 21 22 1 48 21 58 1 49 21 59 1 50 22 23 2 51 23 24 1 52 23 60 1 53 24 25 2 54 24 61 1 55 25 31 1 56 25 26 1 57 26 27 1 58 26 62 1 59 26 63 1 60 27 28 1 61 27 29 1 62 27 33 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 31 1 67 30 66 1 68 30 67 1 69 31 32 2 70 32 68 1 71 32 69 1 72 33 70 1 73 34 71 1 74 34 72 1 75 34 73 1 @MOLECULE ZINC01532646 18 18 0 0 0 SMALL USER_CHARGES (5S)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione @ATOM 1 C1 2.7876 3.9792 -1.2507 C.3 1 <0> 0.0478 2 C2 1.2608 4.0777 -1.2405 C.3 1 <0> 0.1060 3 H1 0.8592 3.5880 -2.1277 H 1 <0> 0.1237 4 C3 0.7138 3.3911 0.0126 C.3 1 <0> 0.0193 5 H2 1.0873 3.8362 0.8265 H 1 <0> 0.1377 6 C4 -0.7970 3.4671 0.0268 C.2 1 <0> 0.3090 7 O1 -1.4850 4.4598 0.0380 O.2 1 <0> -0.3128 8 C5 -1.2506 2.0431 0.0185 C.2 1 <0> 0.2697 9 O2 -2.3918 1.6467 0.0215 O.2 1 <0> -0.2935 10 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4490 11 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.3791 12 O4 1.0739 1.9871 0.0025 O.3 1 <0> -0.2906 13 O5 0.8722 5.4528 -1.2384 O.3 1 <0> -0.5254 14 O6 3.2914 4.5163 -2.4753 O.3 1 <0> -0.5613 15 H3 3.1937 4.5443 -0.4118 H 1 <0> 0.0584 16 H4 3.0848 2.9342 -1.1628 H 1 <0> 0.0710 17 H5 1.1954 5.9517 -0.4756 H 1 <0> 0.3831 18 H6 4.2550 4.4865 -2.5510 H 1 <0> 0.3878 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 17 13 17 1 18 14 18 1 @MOLECULE ZINC01606052 17 16 0 0 0 SMALL USER_CHARGES 2-propanoylaminoacetic acid @ATOM 1 C1 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1334 2 C2 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1441 3 C3 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5003 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5607 5 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7074 6 C4 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0750 7 C5 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4588 8 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 9 H1 -2.4169 0.3134 -0.8748 H 1 <0> 0.0593 10 H2 -2.4084 0.3037 0.9051 H 1 <0> 0.0594 11 H3 -3.4301 1.4665 0.0263 H 1 <0> 0.0559 12 H4 -1.3916 2.5653 0.9126 H 1 <0> 0.0897 13 H5 -1.4000 2.5749 -0.8673 H 1 <0> 0.0898 14 H6 1.1304 2.8682 0.0067 H 1 <0> 0.4072 15 H7 2.4967 0.5526 0.8712 H 1 <0> 0.0721 16 H8 2.4797 0.5621 -0.9086 H 1 <0> 0.0721 17 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7578 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 14 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 8 2 16 7 17 1 @MOLECULE ZINC03634661 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1912 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4940 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6449 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.7543 5 C3 1.4170 2.0324 -0.0006 C.3 1 <0> 0.0824 6 C4 1.3963 3.5622 0.0079 C.3 1 <0> -0.0021 7 H1 0.8691 3.9233 -0.8752 H 1 <0> 0.0679 8 C5 2.8101 4.0838 -0.0028 C.2 1 <0> 0.4996 9 O3 3.4975 3.9613 -1.0023 O.co2 1 <0> -0.6657 10 O4 3.2665 4.6283 0.9880 O.co2 1 <0> -0.7169 11 F1 0.7415 4.0134 1.1589 F 1 <0> -0.2378 12 C6 2.1224 1.5464 -1.2404 C.2 1 <0> 0.5668 13 O5 1.6913 1.8411 -2.3422 O.co2 1 <0> -0.7300 14 O6 3.1241 0.8584 -1.1418 O.co2 1 <0> -0.6733 15 O7 2.1082 1.5590 1.1571 O.3 1 <0> -0.5080 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0554 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0360 18 H4 1.7088 1.8343 1.9937 H 1 <0> 0.3223 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 12 1 9 5 15 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 12 13 2 16 12 14 1 17 15 18 1 @MOLECULE ZINC03914810 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2212 1.5072 0.1531 C.3 1 <0> -0.1490 2 C2 0.0016 0.0010 0.0027 C.3 1 <0> -0.0899 3 H1 0.5215 -0.1976 -0.9345 H 1 <0> 0.0682 4 C3 -1.3498 -0.7165 -0.0018 C.3 1 <0> -0.0876 5 C4 -2.1447 -0.2991 -1.2407 C.3 1 <0> -0.1820 6 C5 -3.4757 -1.0058 -1.2451 C.2 1 <0> 0.4870 7 O1 -3.7620 -1.7722 -0.3411 O.co2 1 <0> -0.6997 8 O2 -4.2663 -0.8111 -2.1526 O.co2 1 <0> -0.7119 9 C6 0.8459 -0.5090 1.1723 C.3 1 <0> -0.0661 10 H2 0.3732 -0.2502 2.1197 H 1 <0> 0.0747 11 C7 1.0357 -2.0430 1.0685 C.3 1 <0> -0.1206 12 C8 2.5681 -2.2933 1.0317 C.3 1 <0> -0.1162 13 C9 3.1358 -1.0444 1.7148 C.3 1 <0> -0.0771 14 H3 2.9879 -1.1011 2.7932 H 1 <0> 0.0818 15 C10 2.2516 0.0786 1.1050 C.3 1 <0> -0.0472 16 C11 2.4977 1.3405 1.9084 C.3 1 <0> 0.1168 17 H4 1.8441 2.1382 1.5555 H 1 <0> 0.0588 18 C12 3.9687 1.7373 1.6975 C.3 1 <0> -0.1498 19 C13 4.9116 0.6122 2.1096 C.3 1 <0> -0.0659 20 H5 4.8124 0.4442 3.1820 H 1 <0> 0.0772 21 C14 4.5826 -0.7160 1.3974 C.3 1 <0> -0.0743 22 H6 4.7037 -0.5876 0.3217 H 1 <0> 0.0777 23 C15 5.5046 -1.8218 1.9133 C.3 1 <0> -0.1139 24 C16 6.9603 -1.4452 1.6304 C.3 1 <0> -0.1149 25 C17 7.2959 -0.1317 2.3400 C.3 1 <0> -0.0725 26 H7 8.3338 0.1349 2.1405 H 1 <0> 0.0657 27 C18 6.3582 1.0021 1.8026 C.3 1 <0> -0.0496 28 C19 6.6940 2.3138 2.5159 C.3 1 <0> -0.1080 29 C20 6.5085 2.1339 4.0240 C.3 1 <0> -0.1526 30 C21 7.4413 1.0292 4.5246 C.3 1 <0> 0.1065 31 H8 8.4752 1.3053 4.3178 H 1 <0> 0.0510 32 C22 7.0925 -0.3015 3.8471 C.3 1 <0> -0.1092 33 O3 7.2661 0.8597 5.9327 O.3 1 <0> -0.5698 34 C23 6.5311 1.1775 0.2925 C.3 1 <0> -0.1462 35 O4 2.2540 1.0899 3.2940 O.3 1 <0> -0.5556 36 C24 2.6458 0.3108 -0.3550 C.3 1 <0> -0.1519 37 H9 0.7426 2.0125 0.2155 H 1 <0> 0.0497 38 H10 -0.7722 1.8809 -0.7099 H 1 <0> 0.0541 39 H11 -0.7925 1.7011 1.0609 H 1 <0> 0.0501 40 H12 -1.1888 -1.7944 -0.0195 H 1 <0> 0.0604 41 H13 -1.9072 -0.4470 0.8953 H 1 <0> 0.0549 42 H14 -2.3056 0.7788 -1.2230 H 1 <0> 0.0549 43 H15 -1.5873 -0.5686 -2.1378 H 1 <0> 0.0513 44 H16 0.5972 -2.5338 1.9374 H 1 <0> 0.0604 45 H17 0.5736 -2.4162 0.1546 H 1 <0> 0.0695 46 H18 2.8259 -3.1911 1.5935 H 1 <0> 0.0581 47 H19 2.9226 -2.3654 0.0035 H 1 <0> 0.0622 48 H20 4.1282 1.9688 0.6444 H 1 <0> 0.0752 49 H21 4.1882 2.6231 2.2936 H 1 <0> 0.0596 50 H22 5.3624 -1.9417 2.9873 H 1 <0> 0.0631 51 H23 5.2668 -2.7581 1.4085 H 1 <0> 0.0618 52 H24 7.6173 -2.2341 1.9968 H 1 <0> 0.0588 53 H25 7.1021 -1.3244 0.5565 H 1 <0> 0.0649 54 H26 7.7283 2.5870 2.3068 H 1 <0> 0.0592 55 H27 6.0304 3.1017 2.1594 H 1 <0> 0.0675 56 H28 6.7456 3.0680 4.5332 H 1 <0> 0.0592 57 H29 5.4747 1.8587 4.2326 H 1 <0> 0.0769 58 H30 6.0547 -0.5693 4.0456 H 1 <0> 0.0818 59 H31 7.7479 -1.0907 4.2154 H 1 <0> 0.0661 60 H32 7.4590 1.6528 6.4512 H 1 <0> 0.3730 61 H33 5.8612 1.9612 -0.0613 H 1 <0> 0.0574 62 H34 7.5623 1.4554 0.0747 H 1 <0> 0.0501 63 H35 6.2929 0.2410 -0.2117 H 1 <0> 0.0634 64 H36 2.3940 1.8590 3.8633 H 1 <0> 0.3687 65 H37 2.0126 1.0878 -0.7831 H 1 <0> 0.0623 66 H38 3.6887 0.6238 -0.4044 H 1 <0> 0.0586 67 H39 2.5169 -0.6139 -0.9176 H 1 <0> 0.0627 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 44 1 21 11 45 1 22 12 13 1 23 12 46 1 24 12 47 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 36 1 30 16 17 1 31 16 18 1 32 16 35 1 33 18 19 1 34 18 48 1 35 18 49 1 36 19 20 1 37 19 27 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 50 1 43 23 51 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 54 1 54 28 55 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 58 1 62 32 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE ZINC03914808 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2212 1.5072 0.1531 C.3 1 <0> -0.1505 2 C2 0.0016 0.0010 0.0027 C.3 1 <0> -0.0879 3 H1 0.5215 -0.1976 -0.9345 H 1 <0> 0.0686 4 C3 -1.3498 -0.7165 -0.0018 C.3 1 <0> -0.0882 5 C4 -2.1447 -0.2991 -1.2407 C.3 1 <0> -0.1820 6 C5 -3.4757 -1.0058 -1.2451 C.2 1 <0> 0.4869 7 O1 -3.7620 -1.7722 -0.3411 O.co2 1 <0> -0.7002 8 O2 -4.2663 -0.8111 -2.1526 O.co2 1 <0> -0.7118 9 C6 0.8459 -0.5090 1.1723 C.3 1 <0> -0.0692 10 H2 0.3732 -0.2502 2.1197 H 1 <0> 0.0671 11 C7 1.0357 -2.0430 1.0685 C.3 1 <0> -0.1205 12 C8 2.5681 -2.2933 1.0317 C.3 1 <0> -0.1149 13 C9 3.1358 -1.0444 1.7148 C.3 1 <0> -0.0768 14 H3 2.9879 -1.1011 2.7932 H 1 <0> 0.0787 15 C10 2.2516 0.0786 1.1050 C.3 1 <0> -0.0553 16 C11 2.4977 1.3405 1.9084 C.3 1 <0> -0.1063 17 C12 3.9687 1.7373 1.6975 C.3 1 <0> -0.1179 18 C13 4.9117 0.6122 2.1096 C.3 1 <0> -0.0691 19 H4 4.8124 0.4442 3.1820 H 1 <0> 0.0823 20 C14 4.5826 -0.7160 1.3974 C.3 1 <0> -0.0663 21 H5 4.7037 -0.5876 0.3217 H 1 <0> 0.0887 22 C15 5.5046 -1.8218 1.9133 C.3 1 <0> 0.1121 23 H6 5.2668 -2.7581 1.4084 H 1 <0> 0.0541 24 C16 6.9603 -1.4452 1.6304 C.3 1 <0> -0.1495 25 C17 7.2959 -0.1318 2.3400 C.3 1 <0> -0.0655 26 H7 8.3338 0.1349 2.1405 H 1 <0> 0.0601 27 C18 6.3582 1.0021 1.8026 C.3 1 <0> -0.0494 28 C19 6.6940 2.3138 2.5159 C.3 1 <0> -0.1069 29 C20 6.5085 2.1339 4.0240 C.3 1 <0> -0.1518 30 C21 7.4413 1.0291 4.5246 C.3 1 <0> 0.1055 31 H8 8.4752 1.3053 4.3178 H 1 <0> 0.0438 32 C22 7.0925 -0.3015 3.8471 C.3 1 <0> -0.1353 33 O3 7.2661 0.8597 5.9326 O.3 1 <0> -0.5693 34 C23 6.5311 1.1775 0.2925 C.3 1 <0> -0.1471 35 O4 5.3182 -1.9791 3.3213 O.3 1 <0> -0.5488 36 C24 2.6458 0.3108 -0.3550 C.3 1 <0> -0.1507 37 H9 0.7426 2.0125 0.2156 H 1 <0> 0.0545 38 H10 -0.7722 1.8810 -0.7099 H 1 <0> 0.0530 39 H11 -0.7926 1.7011 1.0608 H 1 <0> 0.0492 40 H12 -1.1888 -1.7944 -0.0195 H 1 <0> 0.0599 41 H13 -1.9072 -0.4470 0.8953 H 1 <0> 0.0545 42 H14 -2.3056 0.7788 -1.2230 H 1 <0> 0.0552 43 H15 -1.5873 -0.5686 -2.1378 H 1 <0> 0.0511 44 H16 0.5972 -2.5338 1.9374 H 1 <0> 0.0601 45 H17 0.5736 -2.4162 0.1546 H 1 <0> 0.0698 46 H18 2.8259 -3.1911 1.5935 H 1 <0> 0.0576 47 H19 2.9226 -2.3654 0.0035 H 1 <0> 0.0608 48 H20 1.8441 2.1382 1.5555 H 1 <0> 0.0670 49 H21 2.3131 1.1490 2.9655 H 1 <0> 0.0593 50 H22 4.1282 1.9688 0.6444 H 1 <0> 0.0658 51 H23 4.1882 2.6230 2.2936 H 1 <0> 0.0574 52 H24 7.6173 -2.2341 1.9968 H 1 <0> 0.0618 53 H25 7.1021 -1.3244 0.5565 H 1 <0> 0.0736 54 H26 7.7283 2.5869 2.3068 H 1 <0> 0.0575 55 H27 6.0304 3.1017 2.1594 H 1 <0> 0.0687 56 H28 6.7456 3.0680 4.5332 H 1 <0> 0.0573 57 H29 5.4747 1.8587 4.2326 H 1 <0> 0.0768 58 H30 6.0547 -0.5693 4.0456 H 1 <0> 0.1315 59 H31 7.7479 -1.0907 4.2154 H 1 <0> 0.0565 60 H32 7.4590 1.6528 6.4512 H 1 <0> 0.3709 61 H33 5.8612 1.9612 -0.0613 H 1 <0> 0.0597 62 H34 7.5623 1.4554 0.0747 H 1 <0> 0.0497 63 H35 6.2929 0.2410 -0.2117 H 1 <0> 0.0602 64 H36 5.8724 -2.6655 3.7172 H 1 <0> 0.3719 65 H37 2.0126 1.0878 -0.7831 H 1 <0> 0.0613 66 H38 3.6887 0.6238 -0.4044 H 1 <0> 0.0558 67 H39 2.5169 -0.6139 -0.9176 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 44 1 21 11 45 1 22 12 13 1 23 12 46 1 24 12 47 1 25 13 14 1 26 13 20 1 27 13 15 1 28 15 16 1 29 15 36 1 30 16 17 1 31 16 48 1 32 16 49 1 33 17 18 1 34 17 50 1 35 17 51 1 36 18 19 1 37 18 27 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 24 1 43 22 35 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 54 1 54 28 55 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 58 1 62 32 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE ZINC20111233 45 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0181 1.4858 0.0102 C.3 1 <0> -0.0012 2 N1 0.0021 -0.0041 0.0020 N.3 1 <0> -0.4863 3 C2 0.8107 -0.4236 -1.1727 C.3 1 <0> 0.0280 4 C3 0.1523 -1.6384 -1.8184 C.3 1 <0> -0.0796 5 C4 1.1647 -2.4878 -2.5437 C.ar 1 <0> -0.0258 6 C5 1.5939 -2.1185 -3.8040 C.ar 1 <0> -0.1036 7 C6 2.5087 -2.9073 -4.4992 C.ar 1 <0> 0.0638 8 C7 2.9927 -4.0807 -3.9267 C.ar 1 <0> 0.0305 9 C8 2.5711 -4.4498 -2.6602 C.ar 1 <0> -0.0624 10 C9 1.6592 -3.6443 -1.9493 C.ar 1 <0> -0.1490 11 C10 1.3160 -4.0538 -0.5912 C.2 1 <0> 0.4250 12 O1 0.8487 -5.1416 -0.3650 O.2 1 <0> -0.4273 13 C11 1.6015 -3.1248 0.5534 C.3 1 <0> -0.1353 14 C12 0.4448 -2.9251 1.4790 C.ar 1 <0> -0.0674 15 C13 -0.2040 -4.0177 2.0244 C.ar 1 <0> -0.0944 16 C14 -1.2674 -3.8407 2.8889 C.ar 1 <0> -0.0990 17 C15 -1.6831 -2.5573 3.2091 C.ar 1 <0> 0.0418 18 C16 -1.0326 -1.4548 2.6650 C.ar 1 <0> 0.0534 19 C17 0.0303 -1.6423 1.8001 C.ar 1 <0> -0.0420 20 C18 0.7309 -0.4412 1.2246 C.3 1 <0> 0.0602 21 O2 -1.6201 -0.3216 3.1417 O.3 1 <0> -0.3115 22 C19 -2.5144 -0.6924 4.1986 C.3 1 <0> 0.2275 23 O3 -2.6792 -2.1042 4.0162 O.3 1 <0> -0.3180 24 O4 3.8495 -4.6807 -4.7892 O.3 1 <0> -0.3030 25 C20 3.9197 -3.8708 -5.9638 C.3 1 <0> 0.2192 26 O5 3.0678 -2.7499 -5.7267 O.3 1 <0> -0.3029 27 H1 1.0045 1.8631 0.0025 H 1 <0> 0.0359 28 H2 -0.5453 1.8469 -0.8729 H 1 <0> 0.0729 29 H3 -0.5283 1.8373 0.9070 H 1 <0> 0.0730 30 H4 0.8308 0.4040 -1.8831 H 1 <0> 0.0757 31 H5 1.8190 -0.6579 -0.8513 H 1 <0> 0.0613 32 H6 -0.3407 -2.2366 -1.0512 H 1 <0> 0.0874 33 H7 -0.6015 -1.2975 -2.5345 H 1 <0> 0.0866 34 H8 1.2179 -1.2103 -4.2508 H 1 <0> 0.1445 35 H9 2.9448 -5.3555 -2.2071 H 1 <0> 0.1421 36 H10 2.4362 -3.5423 1.1241 H 1 <0> 0.1157 37 H11 1.9174 -2.1700 0.1434 H 1 <0> 0.0994 38 H12 0.1265 -5.0163 1.7770 H 1 <0> 0.1486 39 H13 -1.7689 -4.6986 3.3130 H 1 <0> 0.1388 40 H14 1.7622 -0.6603 0.9873 H 1 <0> 0.0744 41 H15 0.6888 0.3772 1.9517 H 1 <0> 0.0810 42 H16 -2.0660 -0.4819 5.1683 H 1 <0> 0.0876 43 H17 -3.4660 -0.1759 4.0901 H 1 <0> 0.1216 44 H18 4.9442 -3.5357 -6.1282 H 1 <0> 0.1073 45 H19 3.5686 -4.4330 -6.8297 H 1 <0> 0.1051 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 20 1 6 2 3 1 7 3 4 1 8 3 30 1 9 3 31 1 10 4 5 1 11 4 32 1 12 4 33 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 34 1 17 7 26 1 18 7 8 ar 19 8 9 ar 20 8 24 1 21 9 10 ar 22 9 35 1 23 10 11 1 24 11 12 2 25 11 13 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 38 1 33 16 17 ar 34 16 39 1 35 17 23 1 36 17 18 ar 37 18 19 ar 38 18 21 1 39 19 20 1 40 20 40 1 41 20 41 1 42 21 22 1 43 22 23 1 44 22 42 1 45 22 43 1 46 24 25 1 47 25 26 1 48 25 44 1 49 25 45 1 @MOLECULE ZINC08215926 56 57 0 0 0 SMALL USER_CHARGES 7-[6-(3-hydroxyoct-1-enyl)-2,3-dioxabicyclo[2.2.1]hept-5-yl]hept-5-enoic acid @ATOM 1 C1 0.5030 11.2576 -8.5647 C.3 1 <0> -0.1538 2 C2 0.5100 9.7483 -8.3136 C.3 1 <0> -0.1258 3 C3 -0.0236 9.4627 -6.9084 C.3 1 <0> -0.1208 4 C4 -0.0166 7.9534 -6.6573 C.3 1 <0> -0.1175 5 C5 -0.5502 7.6677 -5.2521 C.3 1 <0> -0.1452 6 C6 -0.5433 6.1585 -5.0010 C.3 1 <0> 0.1347 7 H1 0.4589 5.7660 -5.1735 H 1 <0> 0.1089 8 C7 -0.9518 5.8843 -3.5766 C.2 1 <0> -0.1870 9 C8 -1.9535 5.0781 -3.3261 C.2 1 <0> -0.1412 10 C9 -2.3620 4.8040 -1.9016 C.3 1 <0> -0.0832 11 H2 -1.7541 5.3878 -1.2105 H 1 <0> 0.0933 12 C10 -3.8758 5.1199 -1.6976 C.3 1 <0> 0.0415 13 H3 -4.2389 6.0448 -2.1459 H 1 <0> 0.1488 14 C11 -4.5253 3.7793 -2.1927 C.3 1 <0> -0.1670 15 C12 -3.6971 2.8623 -1.2245 C.3 1 <0> 0.0364 16 H4 -3.9023 1.7922 -1.2547 H 1 <0> 0.1510 17 C13 -2.2426 3.2948 -1.5854 C.3 1 <0> -0.0962 18 H5 -1.8873 2.7471 -2.4583 H 1 <0> 0.0886 19 C14 -1.3065 3.0695 -0.3962 C.3 1 <0> -0.0907 20 C15 -1.1823 1.5918 -0.1277 C.2 1 <0> -0.1751 21 C16 0.0016 1.0342 -0.0679 C.2 1 <0> -0.1376 22 C17 1.2407 1.8912 -0.1022 C.3 1 <0> -0.1034 23 C18 2.1395 1.5360 1.0839 C.3 1 <0> -0.0920 24 C19 3.3976 2.4061 1.0490 C.3 1 <0> -0.1576 25 C20 4.2829 2.0562 2.2172 C.2 1 <0> 0.4574 26 O1 3.9426 1.1989 2.9977 O.co2 1 <0> -0.6418 27 O2 -3.9609 3.5342 0.0426 O.3 1 <0> -0.1954 28 O3 -4.0752 4.9782 -0.2600 O.3 1 <0> -0.2063 29 O4 -1.4633 5.5233 -5.8911 O.3 1 <0> -0.5571 30 H6 -0.5158 11.6355 -8.4791 H 1 <0> 0.0524 31 H7 1.1368 11.7514 -7.8281 H 1 <0> 0.0535 32 H8 0.8831 11.4611 -9.5658 H 1 <0> 0.0526 33 H9 1.5288 9.3704 -8.3992 H 1 <0> 0.0611 34 H10 -0.1238 9.2546 -9.0502 H 1 <0> 0.0602 35 H11 -1.0424 9.8406 -6.8228 H 1 <0> 0.0593 36 H12 0.6102 9.9564 -6.1718 H 1 <0> 0.0608 37 H13 1.0022 7.5755 -6.7429 H 1 <0> 0.0622 38 H14 -0.6504 7.4596 -7.3939 H 1 <0> 0.0675 39 H15 -1.5690 8.0456 -5.1665 H 1 <0> 0.0651 40 H16 0.0836 8.1615 -4.5155 H 1 <0> 0.0738 41 H17 -0.4187 6.3525 -2.7623 H 1 <0> 0.1181 42 H18 -2.4865 4.6100 -4.1404 H 1 <0> 0.1191 43 H19 -4.3055 3.5770 -3.2410 H 1 <0> 0.0963 44 H20 -5.5947 3.7381 -1.9857 H 1 <0> 0.0909 45 H21 -1.7127 3.5661 0.4850 H 1 <0> 0.0805 46 H22 -0.3235 3.4812 -0.6246 H 1 <0> 0.0811 47 H23 -2.0693 0.9926 0.0155 H 1 <0> 0.1026 48 H24 0.0897 -0.0399 0.0016 H 1 <0> 0.1066 49 H25 1.7798 1.7134 -1.0327 H 1 <0> 0.0646 50 H26 0.9575 2.9421 -0.0416 H 1 <0> 0.0706 51 H27 1.6004 1.7139 2.0144 H 1 <0> 0.0603 52 H28 2.4228 0.4852 1.0232 H 1 <0> 0.0597 53 H29 3.9367 2.2282 0.1185 H 1 <0> 0.0616 54 H30 3.1144 3.4569 1.1096 H 1 <0> 0.0613 55 H31 -2.3769 5.8247 -5.7932 H 1 <0> 0.3716 56 O5 5.4495 2.6970 2.3908 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 28 1 29 12 14 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 56 1 56 27 28 1 57 29 55 1 @MOLECULE ZINC19366144 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1924 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0079 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1702 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0313 5 N1 0.6589 -1.9765 1.2963 N.4 1 <0> -0.6502 6 N2 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6509 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1238 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1083 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0978 10 H5 1.7879 -0.2080 1.1895 H 1 <0> 0.1835 11 H6 0.2852 -0.0874 2.1360 H 1 <0> 0.1641 12 H7 -0.3092 -2.2569 1.3445 H 1 <0> 0.4246 13 H8 1.0818 -2.3686 0.4684 H 1 <0> 0.4483 14 H9 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4621 15 H10 -1.3624 -1.5214 0.0069 H 1 <0> 0.4243 16 H11 1.1469 -2.3108 2.1138 H 1 <0> 0.4644 17 H12 -1.8484 -0.1871 0.8426 H 1 <0> 0.4456 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 16 1 14 6 14 1 15 6 15 1 16 6 17 1 @MOLECULE ZINC01692494 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1334 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1200 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1199 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0707 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1198 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1200 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0846 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.1129 9 C9 5.5066 -1.7102 1.3812 C.3 1 <0> -0.0932 10 C10 5.9667 -1.9663 2.8177 C.3 1 <0> -0.1838 11 C11 7.2819 -2.7020 2.8002 C.2 1 <0> 0.4875 12 O1 7.8028 -2.9943 1.7374 O.co2 1 <0> -0.6998 13 O2 7.8249 -3.0048 3.8490 O.co2 1 <0> -0.7094 14 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1171 15 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1186 16 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1213 17 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1213 18 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1186 19 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0720 20 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0720 21 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.0564 22 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0564 23 H10 5.3838 -2.6617 0.8639 H 1 <0> 0.0587 24 H11 6.2527 -1.1082 0.8625 H 1 <0> 0.0587 25 H12 6.0895 -1.0148 3.3350 H 1 <0> 0.0545 26 H13 5.2206 -2.5682 3.3364 H 1 <0> 0.0545 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 11 1 23 10 25 1 24 10 26 1 25 11 12 2 26 11 13 1 @MOLECULE ZINC01678992 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1031 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1289 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0477 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.1316 5 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4926 6 O1 -1.0650 -2.5627 1.1714 O.co2 1 <0> -0.6418 7 O2 -1.7461 -2.7250 -0.8209 O.co2 1 <0> -0.6829 8 N1 -2.1072 -0.1473 -1.2339 N.4 1 <0> -0.6121 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1855 10 C6 1.3963 3.5622 0.0079 C.2 1 <0> 0.4885 11 O3 0.3323 4.1574 0.0212 O.co2 1 <0> -0.7034 12 O4 2.4437 4.1861 0.0012 O.co2 1 <0> -0.7014 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0504 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0705 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0739 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1035 17 H6 -1.6103 -0.5386 -2.0201 H 1 <0> 0.4284 18 H7 -3.0538 -0.4965 -1.2267 H 1 <0> 0.4255 19 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0637 20 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0590 21 H10 -2.1205 0.8587 -1.3113 H 1 <0> 0.4191 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 17 1 14 8 18 1 15 8 21 1 16 9 10 1 17 9 19 1 18 9 20 1 19 10 11 2 20 10 12 1 @MOLECULE ZINC01747043 19 18 0 0 0 SMALL USER_CHARGES 3-acetoxy-2-amino-propanoic acid @ATOM 1 C1 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1461 2 C2 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4628 3 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.4974 4 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3771 5 C3 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0573 6 C4 1.1247 -2.1650 -0.0203 C.3 1 <0> -0.0090 7 H1 0.5047 -2.4610 0.8259 H 1 <0> 0.1508 8 C5 2.4724 -2.8308 0.0871 C.2 1 <0> 0.4555 9 O3 3.0119 -3.2658 -0.9027 O.co2 1 <0> -0.6059 10 H2 -2.1501 1.3543 0.0196 H 1 <0> 0.0919 11 H3 -1.3933 2.6947 0.9133 H 1 <0> 0.1103 12 H4 -1.4018 2.7044 -0.8666 H 1 <0> 0.1088 13 H5 1.8490 -0.3404 -0.9075 H 1 <0> 0.0928 14 H6 1.8660 -0.3499 0.8724 H 1 <0> 0.1191 15 H7 -0.4577 -2.1938 -1.3369 H 1 <0> 0.4267 16 H8 1.0296 -2.3123 -2.0716 H 1 <0> 0.4347 17 O4 3.0733 -2.9406 1.2823 O.co2 1 <0> -0.6904 18 N1 0.4736 -2.6008 -1.2683 N.4 1 <0> -0.6248 19 H9 0.3926 -3.6244 -1.2671 H 1 <0> 0.4397 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 13 1 10 5 14 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 2 15 8 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC03830999 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3964 9.1817 -3.6528 C.ar 1 <0> -0.1576 2 C2 0.1763 9.8444 -4.8449 C.ar 1 <0> -0.0964 3 C3 0.1102 11.2293 -4.8665 C.ar 1 <0> 0.1165 4 C4 0.2600 11.9496 -3.6898 C.ar 1 <0> -0.0955 5 C5 0.4748 11.2867 -2.4970 C.ar 1 <0> -0.0853 6 C6 0.5408 9.9010 -2.4757 C.ar 1 <0> 0.1172 7 O1 0.7528 9.2484 -1.3019 O.3 1 <0> -0.2423 8 C7 0.8102 7.8909 -1.3280 C.ar 1 <0> 0.1500 9 C8 2.0253 7.2501 -1.5256 C.ar 1 <0> -0.1104 10 C9 2.0808 5.8694 -1.5512 C.ar 1 <0> -0.0808 11 C10 0.9272 5.1266 -1.3802 C.ar 1 <0> -0.0964 12 C11 -0.2856 5.7624 -1.1888 C.ar 1 <0> -0.0429 13 C12 -0.3462 7.1427 -1.1566 C.ar 1 <0> -0.1074 14 I1 -2.1831 8.1050 -0.8587 I 1 <0> 0.0127 15 C13 0.9909 3.6212 -1.4086 C.3 1 <0> -0.0843 16 C14 1.2350 3.0943 0.0069 C.3 1 <0> -0.0134 17 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1415 18 C15 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4555 19 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6116 20 I2 3.7739 8.3746 -1.7841 I 1 <0> 0.0083 21 I3 0.1609 14.0420 -3.7224 I 1 <0> -0.0081 22 O3 -0.1008 11.8817 -6.0409 O.3 1 <0> -0.4824 23 H2 0.4522 8.1033 -3.6369 H 1 <0> 0.1308 24 H3 0.0597 9.2840 -5.7607 H 1 <0> 0.1439 25 H4 0.5917 11.8471 -1.5811 H 1 <0> 0.1457 26 H5 3.0261 5.3702 -1.7046 H 1 <0> 0.1446 27 H6 -1.1858 5.1797 -1.0599 H 1 <0> 0.1544 28 H7 1.8055 3.3043 -2.0598 H 1 <0> 0.1024 29 H8 0.0485 3.2247 -1.7864 H 1 <0> 0.1302 30 H9 3.2870 3.1816 -0.1348 H 1 <0> 0.4349 31 H10 2.6024 4.5358 0.5458 H 1 <0> 0.4158 32 H11 0.7103 12.1096 -6.5155 H 1 <0> 0.3941 33 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6956 34 N1 2.5594 3.5194 0.4930 N.4 1 <0> -0.6288 35 H12 2.7168 3.1284 1.4293 H 1 <0> 0.4405 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 26 1 20 11 12 ar 21 11 15 1 22 12 13 ar 23 12 27 1 24 13 14 1 25 15 16 1 26 15 28 1 27 15 29 1 28 16 17 1 29 16 18 1 30 16 34 1 31 18 19 2 32 18 33 1 33 22 32 1 34 30 34 1 35 31 34 1 36 34 35 1 @MOLECULE ZINC02164321 15 15 0 0 0 SMALL USER_CHARGES (2S)-tetrahydrofuran-2-carboxylic acid @ATOM 1 C1 -0.7884 1.6104 1.2408 C.3 1 <0> -0.1544 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1303 3 C3 -0.8081 1.6211 -1.1984 C.3 1 <0> 0.0319 4 H1 -0.1849 2.2985 -1.7822 H 1 <0> 0.0653 5 O1 -1.9465 2.3290 -0.6796 O.3 1 <0> -0.3567 6 C4 -1.5871 2.7971 0.6380 C.3 1 <0> 0.0413 7 C5 -1.2676 0.4728 -2.0595 C.2 1 <0> 0.4661 8 O2 -2.4474 0.2410 -2.1781 O.co2 1 <0> -0.6203 9 H2 -1.4616 0.8469 1.6306 H 1 <0> 0.0728 10 H3 -0.1022 1.9540 2.0149 H 1 <0> 0.0717 11 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0781 12 H5 1.0034 1.4803 0.0004 H 1 <0> 0.0672 13 H6 -0.9593 3.6857 0.5717 H 1 <0> 0.0497 14 H7 -2.4796 3.0024 1.2291 H 1 <0> 0.0833 15 O3 -0.3661 -0.2924 -2.6947 O.co2 1 <0> -0.7659 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 1 12 6 13 1 13 6 14 1 14 7 8 2 15 7 15 1 @MOLECULE ZINC01530408 35 34 0 0 0 SMALL USER_CHARGES N-(4-aminobutyl)butane-1,4-diamine @ATOM 1 C1 -3.2556 9.1556 -4.5068 C.3 1 <0> -0.1529 2 C2 -3.2348 7.6258 -4.5152 C.3 1 <0> -0.1510 3 C3 -2.4109 7.1204 -3.3292 C.3 1 <0> -0.0053 4 C4 -1.6071 5.1295 -2.2099 C.3 1 <0> -0.0053 5 C5 -1.6095 3.6001 -2.2519 C.3 1 <0> -0.1510 6 C6 -0.7931 3.0563 -1.0777 C.3 1 <0> -0.1529 7 C7 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0039 8 C8 -4.0795 9.6610 -5.6928 C.3 1 <0> -0.0039 9 H1 -3.7029 9.5078 -3.5773 H 1 <0> 0.1000 10 H2 -2.2361 9.5333 -4.5853 H 1 <0> 0.1004 11 H3 -2.7876 7.2736 -5.4447 H 1 <0> 0.1009 12 H4 -4.2543 7.2482 -4.4366 H 1 <0> 0.1008 13 H5 -2.8582 7.4726 -2.3996 H 1 <0> 0.1368 14 H6 -1.3915 7.4980 -3.4077 H 1 <0> 0.1368 15 H7 -2.0489 5.4679 -1.2726 H 1 <0> 0.1368 16 H8 -0.5821 5.4933 -2.2807 H 1 <0> 0.1368 17 H9 -1.1678 3.2617 -3.1892 H 1 <0> 0.1009 18 H10 -2.6346 3.2362 -2.1811 H 1 <0> 0.1008 19 H11 -1.2348 3.3947 -0.1405 H 1 <0> 0.1000 20 H12 0.2319 3.4201 -1.1486 H 1 <0> 0.1004 21 H13 -0.3538 1.1885 -2.0571 H 1 <0> 0.1388 22 H14 -1.8205 1.1631 -1.0490 H 1 <0> 0.1362 23 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.4504 24 H16 0.9253 1.3792 0.0006 H 1 <0> 0.4410 25 H17 -3.6322 9.3088 -6.6223 H 1 <0> 0.1388 26 H18 -5.0990 9.2834 -5.6142 H 1 <0> 0.1362 27 H19 -3.1625 11.5043 -5.6916 H 1 <0> 0.4410 28 H20 -4.6378 11.4885 -6.4591 H 1 <0> 0.4504 29 N1 -2.3959 5.6454 -3.3445 N.4 1 <0> -0.5212 30 H21 -1.9773 5.3201 -4.2238 H 1 <0> 0.4374 31 H22 -3.3589 5.2962 -3.2741 H 1 <0> 0.4373 32 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6489 33 H23 -0.4761 1.3157 0.8986 H 1 <0> 0.4434 34 N3 -4.1110 11.1340 -5.6626 N.4 1 <0> -0.6489 35 H24 -4.5653 11.4441 -4.7956 H 1 <0> 0.4433 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 29 1 11 4 5 1 12 4 15 1 13 4 16 1 14 4 29 1 15 5 6 1 16 5 17 1 17 5 18 1 18 6 7 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 7 32 1 24 8 25 1 25 8 26 1 26 8 34 1 27 23 32 1 28 24 32 1 29 27 34 1 30 28 34 1 31 29 30 1 32 29 31 1 33 32 33 1 34 34 35 1 @MOLECULE ZINC02522597 34 33 0 0 0 SMALL USER_CHARGES 2-(3-amino-3-carboxy-propanoyl)amino-4-methyl-pentanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1475 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0966 3 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1459 4 C4 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1071 5 C5 -2.2039 1.5947 1.2197 C.3 1 <0> 0.0977 6 H1 -2.2658 0.5156 1.0792 H 1 <0> 0.0945 7 C6 -2.8798 1.9726 2.5125 C.2 1 <0> 0.4551 8 O1 -3.8216 2.7295 2.5031 O.co2 1 <0> -0.6265 9 N1 -2.8704 2.2714 0.1043 N.am 1 <0> -0.6828 10 C7 -3.9658 1.7238 -0.4585 C.2 1 <0> 0.5112 11 O2 -4.3998 0.6709 -0.0414 O.2 1 <0> -0.5672 12 C8 -4.6514 2.4198 -1.6059 C.3 1 <0> -0.1468 13 C9 -5.8583 1.5940 -2.0555 C.3 1 <0> 0.0048 14 H2 -6.5131 1.4136 -1.2030 H 1 <0> 0.1454 15 C10 -6.6146 2.3477 -3.1190 C.2 1 <0> 0.4582 16 O3 -6.4606 2.0664 -4.2839 O.co2 1 <0> -0.6225 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0476 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0571 19 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0554 20 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0642 21 H7 1.9269 1.7038 -0.8972 H 1 <0> 0.0499 22 H8 1.4019 3.1452 0.0056 H 1 <0> 0.0531 23 H9 1.9439 1.6943 0.8826 H 1 <0> 0.0554 24 H10 -0.2610 1.5861 2.1502 H 1 <0> 0.0888 25 H11 -0.6722 3.1062 1.3204 H 1 <0> 0.0623 26 H12 -2.5233 3.1135 -0.2293 H 1 <0> 0.3979 27 H13 -4.9855 3.4065 -1.2849 H 1 <0> 0.1387 28 H14 -3.9533 2.5250 -2.4364 H 1 <0> 0.1067 29 H15 -4.7885 0.4500 -3.3916 H 1 <0> 0.4257 30 H16 -4.9434 -0.2426 -1.8876 H 1 <0> 0.4297 31 O4 -2.4356 1.4684 3.6745 O.co2 1 <0> -0.7630 32 O5 -7.4593 3.3315 -2.7722 O.co2 1 <0> -0.7021 33 N2 -5.4198 0.2996 -2.6064 N.4 1 <0> -0.6225 34 H17 -6.2407 -0.2241 -2.9321 H 1 <0> 0.4315 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 31 1 19 9 10 am 20 9 26 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 27 1 25 12 28 1 26 13 14 1 27 13 15 1 28 13 33 1 29 15 16 2 30 15 32 1 31 29 33 1 32 30 33 1 33 33 34 1 @MOLECULE ZINC12375085 44 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0858 2 C2 1.1694 2.0886 0.0021 C.ar 1 <0> -0.1003 3 C3 2.3803 1.4160 -0.0131 C.ar 1 <0> 0.0380 4 C4 2.3992 0.0233 -0.0208 C.ar 1 <0> 0.0329 5 C5 1.2069 -0.6820 -0.0135 C.ar 1 <0> -0.0878 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0800 7 C7 -1.2936 -0.7736 0.0103 C.3 1 <0> 0.1301 8 H1 -1.1470 -1.7617 0.4465 H 1 <0> 0.0881 9 C8 -1.8622 -0.8929 -1.4230 C.3 1 <0> -0.1448 10 H2 -1.4267 -1.7067 -2.0027 H 1 <0> 0.1155 11 C9 -1.7587 0.4891 -2.1109 C.3 1 <0> 0.0484 12 O1 -2.9530 0.5632 -2.9171 O.3 1 <0> -0.3602 13 C10 -4.0206 0.0017 -2.1366 C.3 1 <0> 0.1312 14 H3 -4.5230 0.7897 -1.5756 H 1 <0> 0.0870 15 C11 -3.3935 -1.0431 -1.1629 C.3 1 <0> -0.1447 16 H4 -3.7532 -2.0602 -1.3183 H 1 <0> 0.1151 17 C12 -3.5791 -0.5455 0.2821 C.3 1 <0> 0.0505 18 O2 -2.3081 -0.0473 0.7336 O.3 1 <0> -0.3598 19 C13 -5.0069 -0.6904 -3.0417 C.ar 1 <0> -0.0832 20 C14 -4.5548 -1.4144 -4.1290 C.ar 1 <0> -0.0821 21 C15 -5.4558 -2.0512 -4.9622 C.ar 1 <0> -0.1011 22 C16 -6.8149 -1.9653 -4.7086 C.ar 1 <0> 0.0351 23 C17 -7.2704 -1.2361 -3.6127 C.ar 1 <0> 0.0321 24 C18 -6.3617 -0.6047 -2.7794 C.ar 1 <0> -0.0895 25 O3 -8.6334 -1.3031 -3.5803 O.3 1 <0> -0.3081 26 C19 -9.0284 -1.7376 -4.8950 C.3 1 <0> 0.2131 27 O4 -7.8926 -2.4890 -5.3625 O.3 1 <0> -0.3084 28 O5 3.6984 -0.3953 -0.0361 O.3 1 <0> -0.3076 29 C20 4.4665 0.7502 -0.4497 C.3 1 <0> 0.2129 30 O6 3.6676 1.8698 -0.0234 O.3 1 <0> -0.3076 31 H5 -0.9598 1.9041 0.0260 H 1 <0> 0.1465 32 H6 1.1518 3.1684 0.0078 H 1 <0> 0.1393 33 H7 1.2186 -1.7619 -0.0194 H 1 <0> 0.1376 34 H8 -1.7483 1.2866 -1.3680 H 1 <0> 0.0805 35 H9 -0.8692 0.5382 -2.7391 H 1 <0> 0.0973 36 H10 -4.3208 0.2529 0.3064 H 1 <0> 0.0947 37 H11 -3.8988 -1.3699 0.9195 H 1 <0> 0.0692 38 H12 -3.4956 -1.4824 -4.3283 H 1 <0> 0.1411 39 H13 -5.0998 -2.6156 -5.8114 H 1 <0> 0.1377 40 H14 -6.7118 -0.0421 -1.9266 H 1 <0> 0.1369 41 H15 -9.9117 -2.3737 -4.8388 H 1 <0> 0.1336 42 H16 -9.2131 -0.8802 -5.5422 H 1 <0> 0.0862 43 H17 5.4365 0.7606 0.0473 H 1 <0> 0.1338 44 H18 4.5897 0.7580 -1.5327 H 1 <0> 0.0866 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 30 1 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 33 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 34 1 21 11 35 1 22 12 13 1 23 13 14 1 24 13 15 1 25 13 19 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 36 1 30 17 37 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 39 1 37 22 27 1 38 22 23 ar 39 23 24 ar 40 23 25 1 41 24 40 1 42 25 26 1 43 26 27 1 44 26 41 1 45 26 42 1 46 28 29 1 47 29 30 1 48 29 43 1 49 29 44 1 @MOLECULE ZINC16051666 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5406 0.0105 C.3 1 <0> -0.1939 2 C2 1.4746 1.9364 -0.0016 C.3 1 <0> 0.0831 3 C3 2.2212 0.5840 -0.0160 C.3 1 <0> 0.0907 4 O1 1.2881 -0.3587 0.5553 O.3 1 <0> -0.3488 5 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3176 6 N1 -1.0770 -0.5334 0.8397 N.am 1 <0> -0.5011 7 C5 -2.1545 -1.2697 0.3917 C.2 1 <0> 0.3885 8 C6 -2.9312 -1.5693 1.5041 C.2 1 <0> -0.1435 9 C7 -4.1040 -2.3192 1.3336 C.2 1 <0> 0.5813 10 N2 -4.4349 -2.7235 0.0873 N.am 1 <0> -0.6454 11 C8 -3.6383 -2.4027 -0.9693 C.2 1 <0> 0.6594 12 N3 -2.5369 -1.7001 -0.8162 N.2 1 <0> -0.5759 13 N4 -3.9933 -2.8235 -2.2259 N.pl3 1 <0> -0.8123 14 O2 -4.8095 -2.6005 2.2892 O.2 1 <0> -0.5253 15 N5 -2.2958 -0.9994 2.6101 N.am 1 <0> -0.6030 16 C9 -1.1776 -0.3864 2.1741 C.2 1 <0> 0.6833 17 O3 -0.3834 0.2102 2.8773 O.2 1 <0> -0.5338 18 C10 3.4872 0.6654 0.8394 C.3 1 <0> 0.0849 19 O4 4.2221 -0.5543 0.7197 O.3 1 <0> -0.5661 20 O5 1.7831 2.6911 -1.1752 O.3 1 <0> -0.5553 21 H1 -0.5048 1.9110 0.9131 H 1 <0> 0.0955 22 H2 -0.5219 1.9206 -0.8786 H 1 <0> 0.1011 23 H3 1.7270 2.5024 0.8950 H 1 <0> 0.0840 24 H4 2.4705 0.2991 -1.0381 H 1 <0> 0.0957 25 H5 -0.0889 -0.3792 -1.0173 H 1 <0> 0.1219 26 H6 -3.4347 -2.6019 -2.9873 H 1 <0> 0.4324 27 H7 -4.8028 -3.3426 -2.3528 H 1 <0> 0.4201 28 H8 -5.2414 -3.2435 -0.0547 H 1 <0> 0.4243 29 H9 4.1040 1.4964 0.4972 H 1 <0> 0.0684 30 H10 3.2116 0.8228 1.8821 H 1 <0> 0.0607 31 H11 5.0390 -0.5736 1.2368 H 1 <0> 0.3842 32 H12 1.2955 3.5231 -1.2472 H 1 <0> 0.3876 33 H13 -2.6032 -1.0404 3.5292 H 1 <0> 0.4399 @BOND 1 1 5 1 2 1 2 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 20 1 7 2 23 1 8 3 4 1 9 3 18 1 10 3 24 1 11 4 5 1 12 5 25 1 13 5 6 1 14 6 7 1 15 6 16 am 16 7 12 1 17 7 8 2 18 8 15 1 19 8 9 1 20 9 10 am 21 9 14 2 22 10 28 1 23 10 11 1 24 11 13 1 25 11 12 2 26 13 27 1 27 13 26 1 28 15 16 am 29 15 33 1 30 16 17 2 31 18 19 1 32 18 29 1 33 18 30 1 34 19 31 1 35 20 32 1 @MOLECULE ZINC00161833 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1048 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1175 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0906 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1081 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0981 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1178 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1376 8 H1 4.5187 -0.0547 0.2946 H 1 <0> 0.1384 9 C8 4.0001 -1.2503 -1.4229 C.2 1 <0> 0.5325 10 O1 4.1439 -0.6129 -2.4441 O.2 1 <0> -0.4550 11 N1 4.0645 -2.5892 -1.2832 N.am 1 <0> -0.6793 12 C9 3.8587 -2.9635 -0.0153 C.2 1 <0> 0.7038 13 O2 3.8685 -4.1202 0.3577 O.2 1 <0> -0.5370 14 N2 3.6409 -1.9143 0.8037 N.am 1 <0> -0.7192 15 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1273 16 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1296 17 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1302 18 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1205 19 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1274 20 H7 4.2382 -3.2054 -2.0119 H 1 <0> 0.4357 21 H8 3.4715 -1.9465 1.7582 H 1 <0> 0.4445 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 14 1 15 7 9 1 16 9 10 2 17 9 11 am 18 11 12 am 19 11 20 1 20 12 13 2 21 12 14 am 22 14 21 1 @MOLECULE ZINC04097097 51 52 0 0 0 SMALL USER_CHARGES N-[2,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 6.9224 4.5953 -2.5415 C.3 1 <0> -0.1700 2 C2 5.4845 4.1469 -2.4918 C.2 1 <0> 0.5141 3 O1 4.8793 3.9355 -3.5213 O.2 1 <0> -0.5441 4 N1 4.8711 3.9809 -1.3033 N.am 1 <0> -0.7106 5 C3 3.4733 3.5450 -1.2550 C.3 1 <0> 0.1369 6 H1 2.9282 3.9759 -2.0947 H 1 <0> 0.1185 7 C4 2.8369 4.0069 0.0596 C.3 1 <0> 0.1037 8 H2 3.4122 3.6179 0.8997 H 1 <0> 0.0864 9 C5 1.4006 3.4794 0.1317 C.3 1 <0> 0.0645 10 H3 0.8136 3.9090 -0.6800 H 1 <0> 0.0688 11 C6 1.4181 1.9544 -0.0010 C.3 1 <0> 0.0611 12 H4 1.9710 1.5230 0.8335 H 1 <0> 0.0844 13 O2 2.0506 1.5917 -1.2300 O.3 1 <0> -0.3760 14 C7 3.4107 2.0174 -1.3341 C.3 1 <0> 0.2521 15 H5 3.8237 1.6854 -2.2866 H 1 <0> 0.1131 16 O3 4.1699 1.4532 -0.2630 O.3 1 <0> -0.5739 17 C8 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0828 18 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5633 19 O5 0.8208 3.8430 1.3862 O.3 1 <0> -0.4992 20 O6 2.8247 5.4350 0.1089 O.3 1 <0> -0.3507 21 C9 2.9115 5.9717 1.4305 C.3 1 <0> 0.2293 22 H6 3.7949 5.5715 1.9280 H 1 <0> 0.0542 23 C10 3.0143 7.4973 1.3562 C.3 1 <0> 0.0611 24 H7 2.1508 7.8950 0.8230 H 1 <0> 0.0870 25 C11 3.0463 8.0689 2.7770 C.3 1 <0> 0.0860 26 H8 3.9363 7.7118 3.2951 H 1 <0> 0.0722 27 C12 1.7950 7.6064 3.5299 C.3 1 <0> 0.0863 28 H9 1.8366 7.9629 4.5591 H 1 <0> 0.0805 29 C13 1.7393 6.0766 3.5202 C.3 1 <0> 0.1074 30 H10 2.6074 5.6779 4.0451 H 1 <0> 0.0770 31 O7 1.7433 5.6096 2.1696 O.3 1 <0> -0.3250 32 C14 0.4610 5.6080 4.2182 C.3 1 <0> 0.0965 33 O8 0.4644 4.1821 4.3113 O.3 1 <0> -0.5584 34 O9 0.6307 8.1307 2.8883 O.3 1 <0> -0.5449 35 O10 3.0681 9.4965 2.7176 O.3 1 <0> -0.5566 36 O11 4.2120 7.8623 0.6676 O.3 1 <0> -0.5614 37 H11 7.2952 4.7337 -1.5266 H 1 <0> 0.0768 38 H12 7.5215 3.8390 -3.0486 H 1 <0> 0.0970 39 H13 6.9906 5.5375 -3.0853 H 1 <0> 0.0977 40 H14 5.3552 4.1500 -0.4799 H 1 <0> 0.4055 41 H15 4.1739 0.4863 -0.2503 H 1 <0> 0.3909 42 H16 -0.5445 1.7859 -0.8732 H 1 <0> 0.0562 43 H17 -0.5275 1.7763 0.9067 H 1 <0> 0.0642 44 H18 -0.8759 -0.4094 0.0082 H 1 <0> 0.3830 45 H19 -0.0889 3.5365 1.5026 H 1 <0> 0.3662 46 H20 0.4154 6.0374 5.2191 H 1 <0> 0.0566 47 H21 -0.4066 5.9326 3.6437 H 1 <0> 0.0658 48 H22 -0.3183 3.8143 4.7441 H 1 <0> 0.3780 49 H23 0.5995 9.0968 2.8583 H 1 <0> 0.3868 50 H24 3.8351 9.8591 2.2536 H 1 <0> 0.3942 51 H25 4.2617 7.5290 -0.2388 H 1 <0> 0.3914 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 45 1 30 20 21 1 31 21 22 1 32 21 31 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 36 1 37 25 26 1 38 25 27 1 39 25 35 1 40 27 28 1 41 27 29 1 42 27 34 1 43 29 30 1 44 29 31 1 45 29 32 1 46 32 33 1 47 32 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC38140512 79 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5315 -0.9028 -0.4912 C.3 1 <0> -0.1428 2 C2 1.1191 -2.2896 -0.2363 C.3 1 <0> -0.0448 3 C3 0.0026 -3.3326 -0.2620 C.3 1 <0> -0.1020 4 C4 -0.9995 -3.0735 0.8589 C.3 1 <0> -0.0878 5 C5 -0.3209 -3.0524 2.2258 C.3 1 <0> -0.1252 6 C6 0.8319 -2.0477 2.2462 C.3 1 <0> -0.0775 7 C7 1.8183 -2.3366 1.1256 C.3 1 <0> -0.0497 8 H1 2.2618 -3.3258 1.2722 H 1 <0> 0.0821 9 C8 2.9186 -1.2909 1.0818 C.2 1 <0> -0.0187 10 C9 2.8848 -0.3027 1.9672 C.2 1 <0> -0.2530 11 C10 3.9696 0.6901 1.9232 C.2 1 <0> 0.3937 12 O1 4.3634 1.2167 2.9390 O.2 1 <0> -0.4458 13 C11 4.5472 0.9636 0.5413 C.3 1 <0> -0.1050 14 H2 3.7503 1.3219 -0.1092 H 1 <0> 0.0981 15 C12 5.6007 2.0621 0.6875 C.3 1 <0> -0.0245 16 C13 4.9720 3.2775 1.3919 C.3 1 <0> -0.1278 17 C14 6.0386 4.3552 1.5857 C.3 1 <0> -0.1446 18 C15 7.1573 3.8371 2.4792 C.3 1 <0> 0.1190 19 H3 6.7543 3.6393 3.4795 H 1 <0> 0.0514 20 C16 7.7883 2.5528 1.9422 C.3 1 <0> -0.0326 21 C17 6.7473 1.5338 1.5331 C.3 1 <0> -0.0765 22 H4 6.2958 1.1650 2.4888 H 1 <0> 0.0872 23 C18 7.3476 0.2987 0.8694 C.3 1 <0> -0.1153 24 C19 6.2838 -0.8120 0.8313 C.3 1 <0> -0.1135 25 C20 5.0639 -0.3748 0.0183 C.3 1 <0> -0.0185 26 C21 3.9736 -1.4391 0.0256 C.3 1 <0> -0.0175 27 C22 3.3002 -1.5939 -1.3371 C.3 1 <0> -0.0986 28 C23 2.1506 -2.6021 -1.3166 C.3 1 <0> -0.1139 29 C24 4.6510 -2.7861 0.2960 C.3 1 <0> -0.1511 30 C25 5.5235 -0.2446 -1.4429 C.3 1 <0> -0.1534 31 C26 8.7753 2.8807 0.8233 C.3 1 <0> -0.1324 32 C27 8.6120 1.9526 3.1095 C.3 1 <0> -0.1472 33 O2 8.1727 4.8416 2.5967 O.3 1 <0> -0.5683 34 C28 6.0533 2.5606 -0.6845 C.3 1 <0> -0.1536 35 C29 0.1894 -4.4491 2.5814 C.3 1 <0> -0.1186 36 C30 -1.3411 -2.6358 3.2637 C.2 1 <0> 0.4997 37 O3 -2.3476 -3.3032 3.4314 O.co2 1 <0> -0.7000 38 O4 -1.1563 -1.6329 3.9320 O.co2 1 <0> -0.6972 39 H5 1.3307 -0.1617 -0.4788 H 1 <0> 0.0527 40 H6 0.0392 -0.8900 -1.4636 H 1 <0> 0.0484 41 H7 -0.1946 -0.6673 0.2869 H 1 <0> 0.0652 42 H8 -0.5125 -3.2753 -1.2271 H 1 <0> 0.0521 43 H9 0.4339 -4.3291 -0.1628 H 1 <0> 0.0574 44 H10 -1.5247 -2.1337 0.6939 H 1 <0> 0.0539 45 H11 -1.7472 -3.8781 0.8542 H 1 <0> 0.0573 46 H12 0.4360 -1.0361 2.1660 H 1 <0> 0.0701 47 H13 1.3515 -2.1327 3.2097 H 1 <0> 0.0537 48 H14 2.0984 -0.2209 2.6991 H 1 <0> 0.1492 49 H15 4.1730 3.6709 0.7594 H 1 <0> 0.0572 50 H16 4.5666 3.0022 2.3562 H 1 <0> 0.0928 51 H17 6.4305 4.7058 0.6380 H 1 <0> 0.0722 52 H18 5.5659 5.2168 2.0837 H 1 <0> 0.0537 53 H19 7.7001 0.5104 -0.1321 H 1 <0> 0.0678 54 H20 8.1907 -0.0736 1.4611 H 1 <0> 0.0604 55 H21 6.7780 -1.6665 0.3603 H 1 <0> 0.0694 56 H22 5.9952 -1.0498 1.8511 H 1 <0> 0.0631 57 H23 2.9405 -0.6309 -1.6926 H 1 <0> 0.0669 58 H24 4.0234 -2.0003 -2.0627 H 1 <0> 0.0660 59 H25 2.5361 -3.6109 -1.1650 H 1 <0> 0.0609 60 H26 1.6467 -2.5810 -2.2914 H 1 <0> 0.0595 61 H27 3.9116 -3.5843 0.2303 H 1 <0> 0.0634 62 H28 5.4337 -2.9541 -0.4437 H 1 <0> 0.0589 63 H29 5.0896 -2.7784 1.2938 H 1 <0> 0.0578 64 H30 6.4414 0.3417 -1.4842 H 1 <0> 0.0672 65 H31 5.7072 -1.2366 -1.8557 H 1 <0> 0.0601 66 H32 4.7479 0.2532 -2.0248 H 1 <0> 0.0591 67 H33 9.6165 3.4397 1.2332 H 1 <0> 0.0576 68 H34 9.1376 1.9552 0.3758 H 1 <0> 0.0499 69 H35 8.2761 3.4810 0.0628 H 1 <0> 0.0546 70 H36 7.9508 1.7420 3.9501 H 1 <0> 0.0514 71 H37 9.0876 1.0285 2.7810 H 1 <0> 0.0532 72 H38 9.3769 2.6650 3.4184 H 1 <0> 0.0580 73 H39 7.8611 5.6729 2.9798 H 1 <0> 0.3721 74 H40 5.1841 2.6875 -1.3298 H 1 <0> 0.0523 75 H41 6.5657 3.5161 -0.5729 H 1 <0> 0.0632 76 H42 6.7329 1.8336 -1.1291 H 1 <0> 0.0644 77 H43 0.9088 -4.7752 1.8302 H 1 <0> 0.0379 78 H44 0.6716 -4.4218 3.5586 H 1 <0> 0.0415 79 H45 -0.6483 -5.1459 2.6089 H 1 <0> 0.0538 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 1 6 2 28 1 7 2 3 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 9 1 22 9 26 1 23 9 10 2 24 10 11 1 25 10 48 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 25 1 30 13 15 1 31 15 21 1 32 15 16 1 33 15 34 1 34 16 17 1 35 16 49 1 36 16 50 1 37 17 18 1 38 17 51 1 39 17 52 1 40 18 19 1 41 18 20 1 42 18 33 1 43 20 21 1 44 20 31 1 45 20 32 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 53 1 50 23 54 1 51 24 25 1 52 24 55 1 53 24 56 1 54 25 26 1 55 25 30 1 56 26 27 1 57 26 29 1 58 27 28 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 34 74 1 77 34 75 1 78 34 76 1 79 35 77 1 80 35 78 1 81 35 79 1 82 36 37 2 83 36 38 1 @MOLECULE ZINC04097100 33 33 0 0 0 SMALL USER_CHARGES (5-acetylamino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 1.1860 -4.1583 2.2666 C.3 1 <0> -0.1701 2 C2 1.0939 -2.6547 2.3063 C.2 1 <0> 0.5084 3 O1 1.1952 -2.0686 3.3633 O.2 1 <0> -0.5476 4 N1 0.8990 -1.9612 1.1673 N.am 1 <0> -0.7039 5 C3 0.8094 -0.4994 1.2059 C.3 1 <0> 0.1416 6 H1 0.3169 -0.1889 2.1274 H 1 <0> 0.1158 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1134 8 H2 0.4664 -0.3574 -0.9187 H 1 <0> 0.0790 9 C5 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0512 10 H3 -0.5273 1.8800 0.9078 H 1 <0> 0.0752 11 C6 1.4204 2.0497 -0.0005 C.3 1 <0> 0.0582 12 H4 1.9159 1.7307 -0.9174 H 1 <0> 0.0816 13 O2 2.1240 1.5269 1.1281 O.3 1 <0> -0.3596 14 C7 2.2165 0.1011 1.1487 C.3 1 <0> 0.2455 15 H5 2.7820 -0.2139 2.0258 H 1 <0> 0.1059 16 O3 2.8798 -0.3508 -0.0335 O.3 1 <0> -0.5817 17 C8 1.4091 3.5781 0.0684 C.3 1 <0> 0.1376 18 O4 2.7445 4.0705 -0.0589 O.3 1 <0> -0.7488 19 P1 3.1073 5.6389 -0.0300 P.3 1 <0> 2.1312 20 O5 2.5706 6.2466 1.2081 O.2 1 <0> -1.1638 21 O6 -0.7077 2.0022 -1.1480 O.3 1 <0> -0.5660 22 O7 -1.3352 -0.5008 0.0862 O.3 1 <0> -0.5612 23 H6 2.0211 -4.4545 1.6318 H 1 <0> 0.0873 24 H7 1.3436 -4.5395 3.2756 H 1 <0> 0.0901 25 H8 0.2600 -4.5686 1.8638 H 1 <0> 0.0861 26 H9 0.8180 -2.4299 0.3219 H 1 <0> 0.4044 27 H10 3.7786 -0.0089 -0.1354 H 1 <0> 0.3934 28 H11 0.7971 3.9739 -0.7421 H 1 <0> 0.0484 29 H12 0.9945 3.8956 1.0252 H 1 <0> 0.0447 30 H13 -0.7591 2.9659 -1.2078 H 1 <0> 0.3959 31 H14 -1.9057 -0.2198 -0.6423 H 1 <0> 0.3861 32 O8 4.7066 5.8205 -0.0674 O.3 1 <0> -1.1781 33 O9 2.4547 6.3644 -1.3106 O.3 1 <0> -1.2000 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 27 1 25 17 18 1 26 17 28 1 27 17 29 1 28 18 19 1 29 19 20 2 30 19 32 1 31 19 33 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC19203128 79 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7148 -0.6841 1.4015 C.3 1 <0> -0.1520 2 C2 -1.0796 -2.1598 1.3273 C.3 1 <0> -0.0304 3 C3 -2.2177 -3.1073 1.6357 C.3 1 <0> -0.0930 4 C4 -2.6805 -2.9671 3.0576 C.3 1 <0> -0.0918 5 C5 -1.5773 -3.2845 4.0977 C.3 1 <0> -0.1116 6 C6 -0.1851 -2.7400 3.6759 C.3 1 <0> -0.1005 7 C7 0.0497 -2.1857 2.3105 C.3 1 <0> -0.0392 8 H1 0.2900 -1.0865 2.4852 H 1 <0> 0.0602 9 C8 1.3028 -2.6571 1.6655 C.2 1 <0> 0.0078 10 C9 2.4120 -1.9784 1.8264 C.2 1 <0> -0.2494 11 C10 3.6049 -2.4371 1.1078 C.2 1 <0> 0.3806 12 O1 4.7228 -2.1868 1.5909 O.2 1 <0> -0.4624 13 C11 3.4045 -3.3057 -0.0994 C.3 1 <0> -0.1042 14 H2 3.0090 -2.6326 -0.9227 H 1 <0> 0.1079 15 C12 4.9156 -3.7600 -0.5082 C.3 1 <0> -0.0052 16 C13 5.7831 -2.4866 -0.7188 C.3 1 <0> -0.1180 17 C14 7.1812 -2.8824 -1.0966 C.3 1 <0> -0.1483 18 C15 7.8221 -3.7604 0.0175 C.3 1 <0> 0.0993 19 H3 7.9228 -3.1172 0.9680 H 1 <0> 0.0336 20 C16 6.8664 -4.9805 0.3940 C.3 1 <0> -0.0297 21 C17 5.4492 -4.5851 0.5037 C.3 1 <0> -0.0661 22 H4 5.4198 -4.0828 1.4976 H 1 <0> 0.0825 23 C18 4.5780 -5.8308 0.8601 C.3 1 <0> -0.1106 24 C19 3.2078 -5.3843 1.2957 C.3 1 <0> -0.1193 25 C20 2.5245 -4.4585 0.2386 C.3 1 <0> -0.0089 26 C21 1.1984 -3.8971 0.7202 C.3 1 <0> -0.0208 27 C22 0.2093 -3.6398 -0.3202 C.3 1 <0> -0.1027 28 C23 -0.5262 -2.3020 -0.0829 C.3 1 <0> -0.1117 29 C24 0.5459 -4.9816 1.6374 C.3 1 <0> -0.1760 30 C25 2.1993 -5.3738 -0.8886 C.3 1 <0> -0.1522 31 C26 7.4423 -5.5095 1.6987 C.3 1 <0> -0.1439 32 C27 7.1086 -6.0501 -0.6821 C.3 1 <0> -0.1401 33 O2 9.0782 -4.2407 -0.3025 O.3 1 <0> -0.5471 34 C28 4.8135 -4.4326 -1.9431 C.3 1 <0> -0.1546 35 C29 -1.5279 -4.7486 4.2732 C.3 1 <0> -0.1230 36 C30 -1.9583 -2.6564 5.4088 C.2 1 <0> 0.4990 37 O3 -2.9981 -2.9769 5.9589 O.co2 1 <0> -0.6982 38 O4 -1.2277 -1.8263 5.9223 O.co2 1 <0> -0.6929 39 H5 -0.9545 0.0523 1.1413 H 1 <0> 0.0468 40 H6 -2.5465 -0.6108 0.7007 H 1 <0> 0.0492 41 H7 -2.0741 -0.4936 2.4128 H 1 <0> 0.0640 42 H8 -3.0679 -2.9571 0.9388 H 1 <0> 0.0591 43 H9 -1.8499 -4.1219 1.4695 H 1 <0> 0.0586 44 H10 -3.0599 -1.9559 3.2411 H 1 <0> 0.0488 45 H11 -3.5049 -3.5643 3.2634 H 1 <0> 0.0559 46 H12 0.0867 -2.0221 4.4364 H 1 <0> 0.0941 47 H13 0.5528 -3.5989 3.8077 H 1 <0> 0.0362 48 H14 2.4583 -1.1078 2.3780 H 1 <0> 0.1273 49 H15 5.3967 -1.8954 -1.5522 H 1 <0> 0.0524 50 H16 5.8062 -1.8644 0.1454 H 1 <0> 0.0967 51 H17 7.2125 -3.5005 -2.0424 H 1 <0> 0.0692 52 H18 7.8000 -2.0154 -1.2095 H 1 <0> 0.0557 53 H19 4.4593 -6.4570 -0.1057 H 1 <0> 0.0568 54 H20 4.9562 -6.4347 1.5717 H 1 <0> 0.0689 55 H21 2.5935 -6.2099 1.5627 H 1 <0> 0.0789 56 H22 3.3500 -4.7624 2.2328 H 1 <0> 0.0503 57 H23 0.7171 -3.4685 -1.3401 H 1 <0> 0.0578 58 H24 -0.5090 -4.4489 -0.4668 H 1 <0> 0.0780 59 H25 -1.4102 -2.2914 -0.8503 H 1 <0> 0.0493 60 H26 0.0903 -1.4496 -0.4119 H 1 <0> 0.0651 61 H27 -0.3970 -4.6037 2.0327 H 1 <0> 0.0929 62 H28 0.3603 -5.8850 1.0564 H 1 <0> 0.0543 63 H29 1.2194 -5.2124 2.4628 H 1 <0> 0.0577 64 H30 3.0787 -5.9663 -1.1408 H 1 <0> 0.0691 65 H31 1.3861 -6.0375 -0.5946 H 1 <0> 0.0647 66 H32 1.8948 -4.7881 -1.7559 H 1 <0> 0.0579 67 H33 7.4191 -4.7219 2.4518 H 1 <0> 0.0506 68 H34 6.8484 -6.3570 2.0408 H 1 <0> 0.0523 69 H35 8.4721 -5.8286 1.5383 H 1 <0> 0.0622 70 H36 8.1243 -6.4348 -0.5898 H 1 <0> 0.0568 71 H37 6.3977 -6.8658 -0.5501 H 1 <0> 0.0487 72 H38 6.9757 -5.6085 -1.6697 H 1 <0> 0.0554 73 H39 9.7314 -3.5490 -0.4754 H 1 <0> 0.3745 74 H40 4.1720 -3.8271 -2.5834 H 1 <0> 0.0530 75 H41 5.8079 -4.4999 -2.3845 H 1 <0> 0.0596 76 H42 4.3905 -5.4325 -1.8464 H 1 <0> 0.0642 77 H43 -1.2945 -5.2213 3.3192 H 1 <0> 0.0434 78 H44 -0.7578 -5.0014 5.0020 H 1 <0> 0.0403 79 H45 -2.4950 -5.1048 4.6282 H 1 <0> 0.0560 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 1 6 2 28 1 7 2 3 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 9 1 22 9 26 1 23 9 10 2 24 10 11 1 25 10 48 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 25 1 30 13 15 1 31 15 21 1 32 15 16 1 33 15 34 1 34 16 17 1 35 16 49 1 36 16 50 1 37 17 18 1 38 17 51 1 39 17 52 1 40 18 19 1 41 18 20 1 42 18 33 1 43 20 21 1 44 20 31 1 45 20 32 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 53 1 50 23 54 1 51 24 25 1 52 24 55 1 53 24 56 1 54 25 26 1 55 25 30 1 56 26 27 1 57 26 29 1 58 27 28 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 34 74 1 77 34 75 1 78 34 76 1 79 35 77 1 80 35 78 1 81 35 79 1 82 36 37 2 83 36 38 1 @MOLECULE ZINC01569745 42 42 0 0 0 SMALL USER_CHARGES 2-(2-amino-4-methyl-pentanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 5.7921 -1.5820 4.9799 C.3 1 <0> -0.1535 2 C2 4.9057 -0.3551 4.7567 C.3 1 <0> -0.1006 3 C3 5.5834 0.5896 3.7622 C.3 1 <0> -0.1634 4 C4 3.5522 -0.7986 4.1977 C.3 1 <0> -0.1353 5 C5 2.6228 0.4121 4.0916 C.3 1 <0> 0.0121 6 H1 3.1046 1.1892 3.4982 H 1 <0> 0.1570 7 C6 1.3342 -0.0005 3.4279 C.2 1 <0> 0.4997 8 O1 0.3502 -0.2242 4.1006 O.2 1 <0> -0.5325 9 N1 1.2754 -0.1207 2.0868 N.am 1 <0> -0.6633 10 C7 0.0228 -0.5218 1.4416 C.3 1 <0> 0.1070 11 H2 -0.8197 -0.1015 1.9910 H 1 <0> 0.0983 12 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0792 13 C9 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0727 14 C10 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1129 15 C11 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1145 16 C12 -0.0559 4.2672 0.0247 C.ar 1 <0> -0.1297 17 C13 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1221 18 C14 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1255 19 C15 -0.0807 -2.0252 1.4363 C.2 1 <0> 0.4579 20 O2 0.8014 -2.6931 1.9217 O.co2 1 <0> -0.6291 21 H3 5.9422 -2.0990 4.0321 H 1 <0> 0.0672 22 H4 6.7563 -1.2661 5.3781 H 1 <0> 0.0648 23 H5 5.3092 -2.2551 5.6884 H 1 <0> 0.0622 24 H6 4.7555 0.1619 5.7045 H 1 <0> 0.0636 25 H7 4.9519 1.4637 3.6032 H 1 <0> 0.0521 26 H8 6.5476 0.9056 4.1604 H 1 <0> 0.0684 27 H9 5.7335 0.0726 2.8144 H 1 <0> 0.0708 28 H10 3.1094 -1.5395 4.8633 H 1 <0> 0.0999 29 H11 3.6931 -1.2362 3.2094 H 1 <0> 0.1222 30 H12 2.0624 0.0583 1.5488 H 1 <0> 0.3988 31 H13 -0.8878 -0.3767 -0.5053 H 1 <0> 0.1062 32 H14 0.8920 -0.3525 -0.5222 H 1 <0> 0.0766 33 H15 -2.1527 1.6249 0.0211 H 1 <0> 0.1265 34 H16 -2.1860 4.0870 0.0434 H 1 <0> 0.1220 35 H17 -0.0705 5.3471 0.0299 H 1 <0> 0.1190 36 H18 2.0784 4.1450 0.0037 H 1 <0> 0.1183 37 H19 2.1118 1.6830 -0.0091 H 1 <0> 0.1154 38 H20 1.8899 0.2272 6.0066 H 1 <0> 0.4437 39 H21 3.1771 1.2724 5.8780 H 1 <0> 0.4356 40 O3 -1.1528 -2.6223 0.8924 O.co2 1 <0> -0.7445 41 N2 2.3212 0.9482 5.4306 N.4 1 <0> -0.6282 42 H22 1.6711 1.7377 5.3396 H 1 <0> 0.4417 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 7 1 16 5 41 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 30 1 21 10 11 1 22 10 12 1 23 10 19 1 24 12 13 1 25 12 31 1 26 12 32 1 27 13 18 ar 28 13 14 ar 29 14 15 ar 30 14 33 1 31 15 16 ar 32 15 34 1 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 37 1 38 19 20 2 39 19 40 1 40 38 41 1 41 39 41 1 42 41 42 1 @MOLECULE ZINC03874928 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1523 2 C2 1.1700 2.0882 0.0021 C.ar 1 <0> -0.0820 3 C3 2.3773 1.4175 -0.0134 C.ar 1 <0> -0.1829 4 C4 2.3989 0.0301 -0.0210 C.ar 1 <0> 0.1277 5 C5 1.2072 -0.6797 -0.0130 C.ar 1 <0> -0.1197 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0635 7 C7 1.2269 -2.1866 -0.0218 C.3 1 <0> 0.1279 8 O1 -0.1140 -2.6805 -0.0110 O.3 1 <0> -0.5706 9 O2 3.5855 -0.6321 -0.0368 O.3 1 <0> -0.2967 10 C8 4.7724 0.1636 -0.0448 C.3 1 <0> 0.2291 11 H1 4.6985 0.9188 -0.8272 H 1 <0> 0.0725 12 C9 5.9853 -0.7315 -0.3121 C.3 1 <0> 0.0623 13 H2 6.0365 -1.5119 0.4471 H 1 <0> 0.0920 14 C10 7.2587 0.1183 -0.2594 C.3 1 <0> 0.0864 15 H3 7.2301 0.8674 -1.0506 H 1 <0> 0.0765 16 C11 7.3388 0.8143 1.1027 C.3 1 <0> 0.0870 17 H4 8.2133 1.4645 1.1287 H 1 <0> 0.0877 18 C12 6.0737 1.6497 1.3154 C.3 1 <0> 0.1088 19 H5 6.0169 2.4245 0.5509 H 1 <0> 0.0860 20 O3 4.9251 0.8045 1.2233 O.3 1 <0> -0.3666 21 C13 6.1188 2.3007 2.6993 C.3 1 <0> 0.0892 22 O4 4.9964 3.1718 2.8527 O.3 1 <0> -0.5670 23 O5 7.4433 -0.1678 2.1355 O.3 1 <0> -0.5454 24 O6 8.4013 -0.7213 -0.4371 O.3 1 <0> -0.5537 25 O7 5.8620 -1.3295 -1.6041 O.3 1 <0> -0.5577 26 H6 -0.9596 1.9045 0.0259 H 1 <0> 0.1261 27 H7 1.1527 3.1681 0.0080 H 1 <0> 0.1262 28 H8 3.3038 1.9724 -0.0200 H 1 <0> 0.1288 29 H9 -0.9260 -0.5563 0.0079 H 1 <0> 0.1397 30 H10 1.7364 -2.5381 -0.9189 H 1 <0> 0.0584 31 H11 1.7544 -2.5481 0.8609 H 1 <0> 0.0599 32 H12 -0.1777 -3.6454 -0.0158 H 1 <0> 0.3848 33 H13 6.0855 1.5268 3.4661 H 1 <0> 0.0696 34 H14 7.0402 2.8740 2.8013 H 1 <0> 0.0665 35 H15 4.9604 3.6199 3.7088 H 1 <0> 0.3853 36 H16 8.2216 -0.7367 2.0600 H 1 <0> 0.3896 37 H17 8.4120 -1.1982 -1.2782 H 1 <0> 0.3961 38 H18 5.0735 -1.8793 -1.7093 H 1 <0> 0.3937 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 32 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 33 1 35 21 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC01569746 42 42 0 0 0 SMALL USER_CHARGES 2-(2-amino-4-methyl-pentanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 3.8206 -0.3009 5.1634 C.3 1 <0> -0.1652 2 C2 4.7360 -0.7775 4.0339 C.3 1 <0> -0.1013 3 C3 4.8671 -2.3007 4.0919 C.3 1 <0> -0.1523 4 C4 4.1388 -0.3679 2.6861 C.3 1 <0> -0.1386 5 C5 4.1427 1.1576 2.5690 C.3 1 <0> 0.0107 6 H1 3.6140 1.5887 3.4191 H 1 <0> 0.1599 7 C6 3.4557 1.5651 1.2911 C.2 1 <0> 0.5034 8 O1 4.1140 1.8638 0.3173 O.2 1 <0> -0.5318 9 N1 2.1097 1.5975 1.2304 N.am 1 <0> -0.6636 10 C7 1.4418 1.9936 -0.0119 C.3 1 <0> 0.1075 11 H2 2.0198 1.6374 -0.8647 H 1 <0> 0.0988 12 C8 0.0400 1.3821 -0.0547 C.3 1 <0> -0.0791 13 C9 0.1488 -0.1194 -0.1218 C.ar 1 <0> -0.0730 14 C10 0.2058 -0.7541 -1.3485 C.ar 1 <0> -0.1127 15 C11 0.3104 -2.1312 -1.4100 C.ar 1 <0> -0.1142 16 C12 0.3476 -2.8742 -0.2449 C.ar 1 <0> -0.1288 17 C13 0.2853 -2.2399 0.9817 C.ar 1 <0> -0.1210 18 C14 0.1859 -0.8625 1.0433 C.ar 1 <0> -0.1250 19 C15 1.3365 3.4959 -0.0687 C.2 1 <0> 0.4592 20 O2 1.7744 4.1668 0.8357 O.co2 1 <0> -0.6334 21 H3 2.8362 -0.7549 5.0492 H 1 <0> 0.0706 22 H4 4.2461 -0.5927 6.1235 H 1 <0> 0.0697 23 H5 3.7272 0.7843 5.1220 H 1 <0> 0.0557 24 H6 5.7204 -0.3235 4.1481 H 1 <0> 0.0645 25 H7 3.8836 -2.7549 3.9707 H 1 <0> 0.0660 26 H8 5.5249 -2.6396 3.2916 H 1 <0> 0.0611 27 H9 5.2860 -2.5930 5.0548 H 1 <0> 0.0662 28 H10 3.1149 -0.7350 2.6159 H 1 <0> 0.1173 29 H11 4.7343 -0.7958 1.8797 H 1 <0> 0.0974 30 H12 1.5832 1.3586 2.0092 H 1 <0> 0.3988 31 H13 -0.4892 1.7478 -0.9347 H 1 <0> 0.1060 32 H14 -0.5082 1.6669 0.8434 H 1 <0> 0.0764 33 H15 0.1723 -0.1739 -2.2588 H 1 <0> 0.1260 34 H16 0.3587 -2.6268 -2.3684 H 1 <0> 0.1217 35 H17 0.4249 -3.9504 -0.2930 H 1 <0> 0.1189 36 H18 0.3140 -2.8204 1.8919 H 1 <0> 0.1181 37 H19 0.1370 -0.3669 2.0016 H 1 <0> 0.1148 38 H20 6.0403 1.2585 1.7769 H 1 <0> 0.4412 39 H21 5.5579 2.6527 2.5446 H 1 <0> 0.4448 40 O3 0.7563 4.0886 -1.1240 O.co2 1 <0> -0.7429 41 N2 5.5369 1.6348 2.5785 N.4 1 <0> -0.6278 42 H22 5.9959 1.3188 3.4409 H 1 <0> 0.4362 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 7 1 16 5 41 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 30 1 21 10 11 1 22 10 12 1 23 10 19 1 24 12 13 1 25 12 31 1 26 12 32 1 27 13 18 ar 28 13 14 ar 29 14 15 ar 30 14 33 1 31 15 16 ar 32 15 34 1 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 37 1 38 19 20 2 39 19 40 1 40 38 41 1 41 39 41 1 42 41 42 1 @MOLECULE ZINC05967123 26 27 0 0 0 SMALL USER_CHARGES 1-methyl-5-(1-oxido-5-pyridyl)-pyrrolidin-2-one @ATOM 1 C1 -3.2497 2.2525 2.1526 C.3 1 <0> 0.0901 2 N1 -3.5197 1.6647 0.8382 N.am 1 <0> -0.6201 3 C2 -2.5179 0.9720 0.0193 C.3 1 <0> 0.1785 4 H1 -2.3548 -0.0381 0.3951 H 1 <0> 0.1051 5 C3 -3.1128 0.9227 -1.4055 C.3 1 <0> -0.1250 6 C4 -4.6299 1.0011 -1.1166 C.3 1 <0> -0.1554 7 C5 -4.7165 1.6910 0.2269 C.2 1 <0> 0.5181 8 O1 -5.7199 2.1946 0.6857 O.2 1 <0> -0.5207 9 C6 -1.2227 1.7423 0.0173 C.ar 1 <0> -0.1032 10 C7 -1.2307 3.1290 0.0292 C.ar 1 <0> -0.0653 11 C8 -0.0157 3.7965 0.0208 C.ar 1 <0> -0.1164 12 C9 1.1557 3.0632 0.0066 C.ar 1 <0> 0.0771 13 N2 1.1259 1.7438 0.0007 N.ar 1 <0> -0.1154 14 C10 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0861 15 O2 2.3466 1.0264 -0.0144 O.3 1 <0> -0.5446 16 H2 -2.9342 3.2886 2.0295 H 1 <0> 0.0582 17 H3 -4.1549 2.2180 2.7589 H 1 <0> 0.0813 18 H4 -2.4592 1.6884 2.6475 H 1 <0> 0.0731 19 H5 -2.7834 1.7780 -1.9955 H 1 <0> 0.0884 20 H6 -2.8582 -0.0134 -1.9024 H 1 <0> 0.1025 21 H7 -5.1339 1.5914 -1.8818 H 1 <0> 0.1084 22 H8 -5.0601 0.0011 -1.0626 H 1 <0> 0.1112 23 H9 -2.1617 3.6762 0.0404 H 1 <0> 0.1518 24 H10 0.0152 4.8760 0.0256 H 1 <0> 0.1673 25 H11 2.1063 3.5757 -0.0000 H 1 <0> 0.1848 26 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.1841 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 15 1 27 14 26 1 @MOLECULE ZINC01569747 42 42 0 0 0 SMALL USER_CHARGES 2-(2-amino-4-methyl-pentanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 -3.0064 8.6303 -0.5979 C.3 1 <0> -0.1522 2 C2 -1.6771 7.8850 -0.7340 C.3 1 <0> -0.1016 3 C3 -0.7930 8.1941 0.4758 C.3 1 <0> -0.1653 4 C4 -1.9412 6.3795 -0.8014 C.3 1 <0> -0.1385 5 C5 -0.6295 5.6438 -1.0830 C.3 1 <0> 0.0108 6 H1 0.1018 5.8983 -0.3159 H 1 <0> 0.1598 7 C6 -0.8747 4.1569 -1.0698 C.2 1 <0> 0.5035 8 O1 -1.0009 3.5538 -2.1144 O.2 1 <0> -0.5317 9 N1 -0.9537 3.4974 0.1029 N.am 1 <0> -0.6636 10 C7 -1.1920 2.0519 0.1158 C.3 1 <0> 0.1076 11 H2 -1.8546 1.7856 -0.7077 H 1 <0> 0.0988 12 C8 -1.8420 1.6540 1.4425 C.3 1 <0> -0.0792 13 C9 -3.2073 2.2841 1.5419 C.ar 1 <0> -0.0730 14 C10 -3.3521 3.5326 2.1174 C.ar 1 <0> -0.1249 15 C11 -4.6039 4.1127 2.2042 C.ar 1 <0> -0.1211 16 C12 -5.7122 3.4397 1.7251 C.ar 1 <0> -0.1288 17 C13 -5.5681 2.1889 1.1544 C.ar 1 <0> -0.1142 18 C14 -4.3157 1.6112 1.0628 C.ar 1 <0> -0.1127 19 C15 0.1190 1.3252 -0.0392 C.2 1 <0> 0.4591 20 O2 1.1465 1.9506 -0.1541 O.co2 1 <0> -0.6335 21 H3 -3.6179 8.4469 -1.4814 H 1 <0> 0.0611 22 H4 -3.5327 8.2757 0.2882 H 1 <0> 0.0661 23 H5 -2.8156 9.6993 -0.5037 H 1 <0> 0.0664 24 H6 -1.1720 8.2064 -1.6449 H 1 <0> 0.0643 25 H7 0.1540 7.6632 0.3788 H 1 <0> 0.0556 26 H8 -0.6049 9.2667 0.5237 H 1 <0> 0.0697 27 H9 -1.2981 7.8727 1.3866 H 1 <0> 0.0707 28 H10 -2.6534 6.1708 -1.5997 H 1 <0> 0.0974 29 H11 -2.3514 6.0396 0.1496 H 1 <0> 0.1174 30 H12 -0.8527 3.9797 0.9384 H 1 <0> 0.3988 31 H13 -1.9382 0.5693 1.4890 H 1 <0> 0.1060 32 H14 -1.2213 1.9996 2.2692 H 1 <0> 0.0764 33 H15 -2.4868 4.0565 2.4957 H 1 <0> 0.1148 34 H16 -4.7165 5.0897 2.6504 H 1 <0> 0.1181 35 H17 -6.6908 3.8910 1.7969 H 1 <0> 0.1188 36 H18 -6.4341 1.6630 0.7804 H 1 <0> 0.1217 37 H19 -4.2031 0.6338 0.6173 H 1 <0> 0.1260 38 H20 0.7811 5.6210 -2.5824 H 1 <0> 0.4447 39 H21 -0.7772 5.8183 -3.1290 H 1 <0> 0.4412 40 O3 0.1448 -0.0167 -0.0551 O.co2 1 <0> -0.7429 41 N2 -0.1149 6.0688 -2.3967 N.4 1 <0> -0.6279 42 H22 0.0137 7.0875 -2.3954 H 1 <0> 0.4361 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 7 1 16 5 41 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 30 1 21 10 11 1 22 10 12 1 23 10 19 1 24 12 13 1 25 12 31 1 26 12 32 1 27 13 18 ar 28 13 14 ar 29 14 15 ar 30 14 33 1 31 15 16 ar 32 15 34 1 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 37 1 38 19 20 2 39 19 40 1 40 38 41 1 41 39 41 1 42 41 42 1 @MOLECULE ZINC00039811 19 19 0 0 0 SMALL USER_CHARGES (E)-3-(4-hydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0999 2 C2 -1.2132 1.7490 0.0173 C.ar 1 <0> -0.1432 3 C3 -1.2334 3.1391 0.0297 C.ar 1 <0> 0.0845 4 C4 -0.0425 3.8566 0.0222 C.ar 1 <0> -0.1404 5 C5 1.1634 3.1931 0.0076 C.ar 1 <0> -0.1038 6 C6 1.1894 1.7934 0.0003 C.ar 1 <0> -0.0427 7 C7 2.4741 1.0799 -0.0157 C.2 1 <0> -0.1166 8 C8 3.6326 1.7747 -0.0231 C.2 1 <0> -0.1396 9 C9 4.8720 1.0864 -0.0386 C.2 1 <0> 0.4685 10 O1 4.8921 -0.1299 -0.0453 O.co2 1 <0> -0.6366 11 O2 -2.4199 3.7981 0.0441 O.3 1 <0> -0.5013 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1293 13 H2 -2.1411 1.1964 0.0190 H 1 <0> 0.1255 14 H3 -0.0637 4.9364 0.0282 H 1 <0> 0.1262 15 H4 2.0879 3.7514 0.0014 H 1 <0> 0.1329 16 H5 2.4920 0.0001 -0.0217 H 1 <0> 0.1299 17 H6 3.6147 2.8546 -0.0171 H 1 <0> 0.1070 18 H7 -2.7720 3.9936 -0.8350 H 1 <0> 0.3846 19 O3 6.0291 1.7803 -0.0459 O.co2 1 <0> -0.7643 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 19 1 19 11 18 1 @MOLECULE ZINC04097103 29 29 0 0 0 SMALL USER_CHARGES (5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -1.4451 3.3450 2.6067 C.3 1 <0> 0.1403 2 C2 -0.7354 2.9698 1.3042 C.3 1 <0> 0.0896 3 H1 0.2777 3.3721 1.3134 H 1 <0> 0.0934 4 C3 -1.5055 3.5529 0.1166 C.3 1 <0> 0.0965 5 H2 -2.5309 3.1834 0.1306 H 1 <0> 0.0850 6 C4 -0.8228 3.1227 -1.1855 C.3 1 <0> 0.0532 7 H3 0.1852 3.5358 -1.2224 H 1 <0> 0.1050 8 C5 -0.7536 1.5932 -1.2319 C.3 1 <0> -0.0228 9 H4 -1.7635 1.1833 -1.2459 H 1 <0> 0.1709 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2398 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1243 12 O1 -0.6820 1.5469 1.1834 O.3 1 <0> -0.3345 13 O2 1.3278 1.5807 -0.0021 O.3 1 <0> -0.5970 14 O3 -1.5767 3.6012 -2.3012 O.3 1 <0> -0.5419 15 O4 -1.5106 4.9791 0.2045 O.3 1 <0> -0.5275 16 O5 -0.6660 2.9002 3.7190 O.3 1 <0> -0.7515 17 P1 -1.1125 3.1271 5.2491 P.3 1 <0> 2.1234 18 O6 -2.4665 2.5665 5.4561 O.2 1 <0> -1.1600 19 H6 -1.5647 4.4273 2.6565 H 1 <0> 0.0706 20 H7 -2.4254 2.8694 2.6363 H 1 <0> 0.0455 21 H8 1.8570 1.2984 0.7564 H 1 <0> 0.4249 22 H9 0.0289 0.1648 -2.4912 H 1 <0> 0.4413 23 H10 -0.4678 1.5477 -3.2702 H 1 <0> 0.4301 24 H11 -1.2009 3.3647 -3.1602 H 1 <0> 0.3702 25 H12 -1.9824 5.4161 -0.5177 H 1 <0> 0.3864 26 N1 -0.0115 1.1812 -2.4364 N.4 1 <0> -0.6347 27 H13 0.9446 1.5523 -2.3872 H 1 <0> 0.4459 28 O7 -0.0699 2.3874 6.2277 O.3 1 <0> -1.1727 29 O8 -1.1288 4.7037 5.5752 O.3 1 <0> -1.1938 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 26 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 21 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 28 1 26 17 29 1 27 22 26 1 28 23 26 1 29 26 27 1 @MOLECULE ZINC03874927 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1527 2 C2 1.1700 2.0882 0.0021 C.ar 1 <0> -0.0820 3 C3 2.3773 1.4175 -0.0134 C.ar 1 <0> -0.1835 4 C4 2.3989 0.0301 -0.0210 C.ar 1 <0> 0.1286 5 C5 1.2072 -0.6797 -0.0130 C.ar 1 <0> -0.1199 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0635 7 C7 1.2269 -2.1866 -0.0218 C.3 1 <0> 0.1280 8 O1 -0.1140 -2.6805 -0.0110 O.3 1 <0> -0.5708 9 O2 3.5855 -0.6321 -0.0368 O.3 1 <0> -0.2957 10 C8 4.7724 0.1636 -0.0448 C.3 1 <0> 0.2254 11 H1 4.6985 0.9188 -0.8272 H 1 <0> 0.0683 12 C9 5.9853 -0.7315 -0.3121 C.3 1 <0> 0.0665 13 H2 5.8918 -1.1868 -1.2980 H 1 <0> 0.0727 14 C10 7.2587 0.1183 -0.2594 C.3 1 <0> 0.0795 15 H3 7.2301 0.8674 -1.0506 H 1 <0> 0.0802 16 C11 7.3388 0.8143 1.1027 C.3 1 <0> 0.0903 17 H4 8.2133 1.4645 1.1287 H 1 <0> 0.0756 18 C12 6.0737 1.6497 1.3154 C.3 1 <0> 0.1115 19 H5 6.0169 2.4245 0.5509 H 1 <0> 0.0803 20 O3 4.9251 0.8045 1.2233 O.3 1 <0> -0.3609 21 C13 6.1188 2.3007 2.6993 C.3 1 <0> 0.0897 22 O4 4.9964 3.1718 2.8527 O.3 1 <0> -0.5681 23 O5 7.4433 -0.1678 2.1355 O.3 1 <0> -0.5283 24 O6 8.4013 -0.7213 -0.4371 O.3 1 <0> -0.5459 25 O7 6.0516 -1.7555 0.6824 O.3 1 <0> -0.5206 26 H6 -0.9596 1.9045 0.0259 H 1 <0> 0.1259 27 H7 1.1527 3.1681 0.0080 H 1 <0> 0.1260 28 H8 3.3038 1.9724 -0.0200 H 1 <0> 0.1289 29 H9 -0.9260 -0.5563 0.0079 H 1 <0> 0.1395 30 H10 1.7364 -2.5381 -0.9189 H 1 <0> 0.0579 31 H11 1.7544 -2.5481 0.8609 H 1 <0> 0.0606 32 H12 -0.1777 -3.6454 -0.0158 H 1 <0> 0.3848 33 H13 6.0855 1.5268 3.4661 H 1 <0> 0.0698 34 H14 7.0402 2.8740 2.8013 H 1 <0> 0.0645 35 H15 4.9604 3.6199 3.7088 H 1 <0> 0.3844 36 H16 8.2216 -0.7367 2.0600 H 1 <0> 0.3853 37 H17 8.4120 -1.1982 -1.2782 H 1 <0> 0.3871 38 H18 5.2739 -2.3297 0.7082 H 1 <0> 0.3808 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 32 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 33 1 35 21 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC01569748 42 42 0 0 0 SMALL USER_CHARGES 2-(2-amino-4-methyl-pentanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 -2.6681 4.5473 -0.5625 C.3 1 <0> -0.1639 2 C2 -2.9291 3.2722 -1.3669 C.3 1 <0> -0.1006 3 C3 -3.3287 3.6437 -2.7963 C.3 1 <0> -0.1534 4 C4 -1.6591 2.4196 -1.3976 C.3 1 <0> -0.1388 5 C5 -1.3296 1.9443 0.0189 C.3 1 <0> 0.0120 6 H1 -1.2592 2.8051 0.6839 H 1 <0> 0.1570 7 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5025 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5319 9 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.6636 10 C7 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1074 11 H2 2.3338 0.2679 0.5707 H 1 <0> 0.0982 12 C8 3.5111 2.0719 0.5893 C.3 1 <0> -0.0792 13 C9 3.2095 2.3167 2.0454 C.ar 1 <0> -0.0728 14 C10 2.4447 3.4058 2.4192 C.ar 1 <0> -0.1254 15 C11 2.1639 3.6276 3.7545 C.ar 1 <0> -0.1221 16 C12 2.6568 2.7663 4.7167 C.ar 1 <0> -0.1297 17 C13 3.4260 1.6801 4.3433 C.ar 1 <0> -0.1145 18 C14 3.7024 1.4553 3.0077 C.ar 1 <0> -0.1129 19 C15 2.7864 0.8375 -1.4355 C.2 1 <0> 0.4580 20 O2 2.0534 1.1558 -2.3418 O.co2 1 <0> -0.6292 21 H3 -1.8620 5.1129 -1.0297 H 1 <0> 0.0714 22 H4 -3.5729 5.1547 -0.5407 H 1 <0> 0.0689 23 H5 -2.3835 4.2826 0.4558 H 1 <0> 0.0524 24 H6 -3.7353 2.7065 -0.8997 H 1 <0> 0.0628 25 H7 -3.5146 2.7353 -3.3693 H 1 <0> 0.0625 26 H8 -4.2335 4.2511 -2.7744 H 1 <0> 0.0651 27 H9 -2.5225 4.2094 -3.2635 H 1 <0> 0.0677 28 H10 -0.8312 3.0147 -1.7829 H 1 <0> 0.1224 29 H11 -1.8170 1.5557 -2.0432 H 1 <0> 0.1004 30 H12 1.1304 2.8682 0.0067 H 1 <0> 0.3987 31 H13 4.4774 1.5761 0.4968 H 1 <0> 0.1062 32 H14 3.5389 3.0238 0.0590 H 1 <0> 0.0766 33 H15 2.0633 4.0813 1.6677 H 1 <0> 0.1154 34 H16 1.5633 4.4765 4.0462 H 1 <0> 0.1183 35 H17 2.4412 2.9421 5.7603 H 1 <0> 0.1190 36 H18 3.8114 1.0073 5.0952 H 1 <0> 0.1219 37 H19 4.3037 0.6069 2.7160 H 1 <0> 0.1264 38 H20 -2.4751 0.2384 -0.1075 H 1 <0> 0.4437 39 H21 -2.2287 0.7682 1.4496 H 1 <0> 0.4391 40 O3 3.9253 0.1759 -1.6943 O.co2 1 <0> -0.7445 41 N2 -2.4100 1.0603 0.4907 N.4 1 <0> -0.6284 42 H22 -3.3010 1.5695 0.4585 H 1 <0> 0.4369 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 7 1 16 5 41 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 30 1 21 10 11 1 22 10 12 1 23 10 19 1 24 12 13 1 25 12 31 1 26 12 32 1 27 13 18 ar 28 13 14 ar 29 14 15 ar 30 14 33 1 31 15 16 ar 32 15 34 1 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 37 1 38 19 20 2 39 19 40 1 40 38 41 1 41 39 41 1 42 41 42 1 @MOLECULE ZINC00896137 17 16 0 0 0 SMALL USER_CHARGES ureidomethylurea @ATOM 1 C1 -1.2947 2.0587 0.0194 C.3 1 <0> 0.3613 2 N1 -0.0162 1.3436 0.0094 N.am 1 <0> -0.7500 3 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.7068 4 O1 -1.0425 -0.6263 0.0086 O.2 1 <0> -0.5952 5 N2 1.1783 -0.6620 -0.0127 N.am 1 <0> -0.8659 6 N3 -1.6556 2.3947 1.3989 N.am 1 <0> -0.7498 7 C3 -1.3419 3.6051 1.9018 C.2 1 <0> 0.7068 8 O2 -0.7594 4.4183 1.2106 O.2 1 <0> -0.5952 9 N4 -1.6739 3.9142 3.1710 N.am 1 <0> -0.8660 10 H1 -1.2036 2.9740 -0.5655 H 1 <0> 0.1093 11 H2 -2.0686 1.4256 -0.4147 H 1 <0> 0.1093 12 H3 0.8172 1.8399 0.0041 H 1 <0> 0.3999 13 H4 2.0116 -0.1656 -0.0180 H 1 <0> 0.3984 14 H5 1.1914 -1.6319 -0.0181 H 1 <0> 0.4160 15 H6 -2.1203 1.7460 1.9504 H 1 <0> 0.3999 16 H7 -2.1386 3.2655 3.7224 H 1 <0> 0.3984 17 H8 -1.4481 4.7854 3.5329 H 1 <0> 0.4160 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 am 6 2 12 1 7 3 4 2 8 3 5 am 9 5 13 1 10 5 14 1 11 6 7 am 12 6 15 1 13 7 8 2 14 7 9 am 15 9 16 1 16 9 17 1 @MOLECULE ZINC00161829 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1049 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1175 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0906 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1082 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0981 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1178 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1376 8 H1 4.5116 -0.0513 -0.3801 H 1 <0> 0.1384 9 C8 4.0290 -1.2641 1.3359 C.2 1 <0> 0.5324 10 O1 4.1931 -0.6369 2.3604 O.2 1 <0> -0.4550 11 N1 4.0904 -2.6015 1.1815 N.am 1 <0> -0.6793 12 C9 3.8579 -2.9631 -0.0854 C.2 1 <0> 0.7038 13 O2 3.8598 -4.1160 -0.4701 O.2 1 <0> -0.5370 14 N2 3.6232 -1.9059 -0.8892 N.am 1 <0> -0.7192 15 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1273 16 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1296 17 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1302 18 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1205 19 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1274 20 H7 4.2802 -3.2248 1.9001 H 1 <0> 0.4357 21 H8 3.4327 -1.9286 -1.8400 H 1 <0> 0.4445 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 14 1 15 7 9 1 16 9 10 2 17 9 11 am 18 11 12 am 19 11 20 1 20 12 13 2 21 12 14 am 22 14 21 1 @MOLECULE ZINC00895988 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-methyl-butanedioic acid @ATOM 1 C1 -0.3371 3.7337 -1.4092 C.3 1 <0> -0.1247 2 C2 -1.4832 2.7279 -1.2835 C.3 1 <0> -0.1458 3 H1 -1.4578 2.0406 -2.1292 H 1 <0> 0.0567 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0889 5 H2 -1.3548 2.6270 0.8646 H 1 <0> 0.0895 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4425 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6493 8 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5453 9 C5 -2.7984 3.4635 -1.2732 C.2 1 <0> 0.4710 10 O3 -3.5370 3.3674 -0.3219 O.co2 1 <0> -0.6308 11 H3 0.6141 3.2016 -1.4166 H 1 <0> 0.0852 12 H4 -0.4466 4.2952 -2.3370 H 1 <0> 0.0365 13 H5 -0.3625 4.4209 -0.5635 H 1 <0> 0.0339 14 H6 -2.4388 0.3563 -0.5840 H 1 <0> 0.3540 15 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7676 16 O5 -3.1492 4.2256 -2.3210 O.co2 1 <0> -0.7945 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 15 1 13 8 14 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC04096712 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0692 3.2239 0.8615 C.3 1 <0> -0.1553 2 C2 0.5032 2.4120 -0.3022 C.3 1 <0> -0.1183 3 C3 -0.3906 2.5836 -1.5320 C.3 1 <0> -0.0528 4 H1 -1.4180 2.3273 -1.2732 H 1 <0> 0.0701 5 C4 0.0913 1.6755 -2.6339 C.2 1 <0> -0.1477 6 C5 -0.7051 0.7561 -3.1204 C.2 1 <0> -0.1471 7 C6 -0.2232 -0.1520 -4.2222 C.3 1 <0> -0.0554 8 H2 0.8042 0.1044 -4.4811 H 1 <0> 0.0780 9 C7 -0.2820 -1.6053 -3.7477 C.3 1 <0> -0.1507 10 C8 -1.1170 0.0196 -5.4521 C.3 1 <0> -0.0674 11 H3 -2.1328 -0.3061 -5.2284 H 1 <0> 0.0696 12 C9 -1.1169 1.4983 -5.9136 C.3 1 <0> -0.1179 13 C10 -0.6283 1.4943 -7.3900 C.3 1 <0> -0.1157 14 C11 -0.9698 0.0762 -7.8602 C.3 1 <0> -0.0812 15 H4 -2.0387 -0.0245 -8.0488 H 1 <0> 0.0730 16 C12 -0.5550 -0.7723 -6.6285 C.3 1 <0> -0.0557 17 C13 -1.1198 -2.1647 -6.8361 C.3 1 <0> -0.1070 18 C14 -0.4156 -2.7597 -8.0654 C.3 1 <0> -0.1210 19 C15 -0.6036 -1.8868 -9.3030 C.3 1 <0> -0.0661 20 H5 -1.6622 -1.8830 -9.5630 H 1 <0> 0.0637 21 C16 -0.1749 -0.4352 -9.0482 C.3 1 <0> -0.0690 22 H6 0.8961 -0.3872 -8.8516 H 1 <0> 0.0834 23 C17 -0.5486 0.3860 -10.3052 C.3 1 <0> -0.0846 24 C18 0.1074 -0.2304 -11.5063 C.2 1 <0> -0.1542 25 C19 0.4197 -1.4912 -11.5746 C.2 1 <0> -0.1061 26 C20 0.1732 -2.4746 -10.4693 C.3 1 <0> -0.0129 27 C21 -0.5735 -3.6841 -11.0391 C.3 1 <0> -0.1041 28 C22 0.2201 -4.2648 -12.2110 C.3 1 <0> -0.1154 29 C23 0.2885 -3.2272 -13.3329 C.3 1 <0> 0.1079 30 H7 -0.7213 -2.9261 -13.6115 H 1 <0> 0.0544 31 C24 1.0711 -2.0031 -12.8484 C.3 1 <0> -0.1170 32 O1 0.9464 -3.7949 -14.4674 O.3 1 <0> -0.5690 33 C25 1.5285 -2.9550 -9.9466 C.3 1 <0> -0.1491 34 C26 0.9701 -0.8407 -6.5270 C.3 1 <0> -0.1520 35 C27 -0.3318 4.0370 -2.0066 C.3 1 <0> -0.0887 36 C28 1.0883 4.3641 -2.4728 C.3 1 <0> -0.1503 37 C29 -1.3080 4.2343 -3.1680 C.3 1 <0> -0.1504 38 H8 -0.1700 4.2670 0.5619 H 1 <0> 0.0569 39 H9 -1.0474 2.8280 1.1343 H 1 <0> 0.0523 40 H10 0.6022 3.1550 1.7175 H 1 <0> 0.0530 41 H11 0.5423 1.3584 -0.0256 H 1 <0> 0.0605 42 H12 1.5086 2.7650 -0.5317 H 1 <0> 0.0652 43 H13 1.0932 1.7827 -3.0226 H 1 <0> 0.1063 44 H14 -1.7070 0.6490 -2.7317 H 1 <0> 0.1029 45 H15 0.0000 -2.2667 -4.5669 H 1 <0> 0.0657 46 H16 0.4075 -1.7439 -2.9150 H 1 <0> 0.0514 47 H17 -1.2956 -1.8408 -3.4232 H 1 <0> 0.0530 48 H18 -2.1246 1.9093 -5.8527 H 1 <0> 0.0595 49 H19 -0.4359 2.0831 -5.2953 H 1 <0> 0.0677 50 H20 0.4462 1.6697 -7.4420 H 1 <0> 0.0654 51 H21 -1.1677 2.2363 -7.9787 H 1 <0> 0.0611 52 H22 -0.9205 -2.7810 -5.9593 H 1 <0> 0.0676 53 H23 -2.1936 -2.1073 -7.0146 H 1 <0> 0.0608 54 H24 0.6498 -2.8522 -7.8545 H 1 <0> 0.0744 55 H25 -0.8243 -3.7505 -8.2641 H 1 <0> 0.0594 56 H26 -0.1974 1.4107 -10.1842 H 1 <0> 0.0692 57 H27 -1.6303 0.3846 -10.4402 H 1 <0> 0.0722 58 H28 0.3300 0.4021 -12.3529 H 1 <0> 0.1020 59 H29 -0.6730 -4.4469 -10.2669 H 1 <0> 0.0719 60 H30 -1.5634 -3.3752 -11.3750 H 1 <0> 0.0646 61 H31 -0.2775 -5.1627 -12.5773 H 1 <0> 0.0696 62 H32 1.2301 -4.5162 -11.8875 H 1 <0> 0.0750 63 H33 1.0457 -1.2254 -13.6118 H 1 <0> 0.0683 64 H34 2.1044 -2.2841 -12.6450 H 1 <0> 0.0794 65 H35 1.0258 -3.1914 -15.2187 H 1 <0> 0.3777 66 H36 1.3739 -3.7133 -9.1791 H 1 <0> 0.0639 67 H37 2.1043 -3.3815 -10.7680 H 1 <0> 0.0570 68 H38 2.0730 -2.1124 -9.5204 H 1 <0> 0.0549 69 H39 1.2500 -1.4317 -5.6550 H 1 <0> 0.0597 70 H40 1.3735 -1.3062 -7.4263 H 1 <0> 0.0623 71 H41 1.3732 0.1671 -6.4275 H 1 <0> 0.0545 72 H42 -0.6060 4.6988 -1.1850 H 1 <0> 0.0710 73 H43 1.3625 3.7023 -3.2943 H 1 <0> 0.0565 74 H44 1.1302 5.3995 -2.8108 H 1 <0> 0.0509 75 H45 1.7838 4.2236 -1.6454 H 1 <0> 0.0558 76 H46 -1.2082 5.2470 -3.5585 H 1 <0> 0.0511 77 H47 -1.0836 3.5167 -3.9572 H 1 <0> 0.0612 78 H48 -2.3278 4.0796 -2.8156 H 1 <0> 0.0503 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 2 12 5 43 1 13 6 7 1 14 6 44 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 45 1 19 9 46 1 20 9 47 1 21 10 11 1 22 10 16 1 23 10 12 1 24 12 13 1 25 12 48 1 26 12 49 1 27 13 14 1 28 13 50 1 29 13 51 1 30 14 15 1 31 14 21 1 32 14 16 1 33 16 17 1 34 16 34 1 35 17 18 1 36 17 52 1 37 17 53 1 38 18 19 1 39 18 54 1 40 18 55 1 41 19 20 1 42 19 26 1 43 19 21 1 44 21 22 1 45 21 23 1 46 23 24 1 47 23 56 1 48 23 57 1 49 24 25 2 50 24 58 1 51 25 31 1 52 25 26 1 53 26 27 1 54 26 33 1 55 27 28 1 56 27 59 1 57 27 60 1 58 28 29 1 59 28 61 1 60 28 62 1 61 29 30 1 62 29 31 1 63 29 32 1 64 31 63 1 65 31 64 1 66 32 65 1 67 33 66 1 68 33 67 1 69 33 68 1 70 34 69 1 71 34 70 1 72 34 71 1 73 35 36 1 74 35 37 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 79 37 76 1 80 37 77 1 81 37 78 1 @MOLECULE ZINC03913922 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5978 8.0085 -0.4034 C.3 1 <0> -0.1457 2 C2 -2.0704 7.7223 -0.7044 C.3 1 <0> -0.0376 3 C3 -2.5937 8.7492 -1.7102 C.3 1 <0> -0.1036 4 C4 -2.4552 10.1551 -1.1228 C.3 1 <0> -0.1519 5 C5 -3.2675 10.2491 0.1705 C.3 1 <0> 0.1051 6 H1 -3.1695 11.2507 0.5891 H 1 <0> 0.0501 7 C6 -2.7445 9.2224 1.1767 C.3 1 <0> -0.1101 8 C7 -2.8812 7.8160 0.5897 C.3 1 <0> -0.0700 9 H2 -3.9304 7.6119 0.3765 H 1 <0> 0.0748 10 C8 -2.3581 6.7910 1.5979 C.3 1 <0> -0.1169 11 C9 -2.4835 5.3839 1.0104 C.3 1 <0> -0.1134 12 C10 -1.6632 5.2957 -0.2775 C.3 1 <0> -0.0762 13 H3 -0.6166 5.5114 -0.0627 H 1 <0> 0.0948 14 C11 -2.2065 6.3162 -1.2902 C.3 1 <0> -0.0606 15 H4 -3.2624 6.1044 -1.4582 H 1 <0> 0.0753 16 C12 -1.4675 6.2319 -2.6213 C.3 1 <0> 0.1111 17 H5 -1.9388 6.9087 -3.3340 H 1 <0> 0.0563 18 C13 -1.4948 4.8036 -3.1904 C.3 1 <0> -0.1273 19 C14 -0.8810 3.8892 -2.1485 C.3 1 <0> -0.0370 20 C15 -1.8062 3.9208 -0.9017 C.3 1 <0> -0.0778 21 H6 -2.8418 3.7419 -1.1911 H 1 <0> 0.0800 22 C16 -1.2565 2.7513 -0.0779 C.3 1 <0> -0.1111 23 C17 -1.0004 1.6597 -1.1526 C.3 1 <0> -0.1477 24 C18 -0.8152 2.4058 -2.4975 C.3 1 <0> 0.1029 25 C19 0.5244 2.0702 -3.1007 C.2 1 <0> 0.3351 26 O1 1.4147 1.6529 -2.3996 O.2 1 <0> -0.4146 27 C20 0.7549 2.2613 -4.5776 C.3 1 <0> 0.0403 28 O2 2.0937 1.8827 -4.9037 O.3 1 <0> -0.5571 29 O3 -1.8653 2.0636 -3.4043 O.3 1 <0> -0.5392 30 C21 0.5133 4.3949 -1.7730 C.3 1 <0> -0.1658 31 O4 -0.1093 6.6318 -2.4277 O.3 1 <0> -0.5449 32 O5 -4.6430 9.9828 -0.1106 O.3 1 <0> -0.5634 33 H7 -0.0620 8.1765 -1.3376 H 1 <0> 0.0820 34 H8 -0.5212 8.8965 0.2241 H 1 <0> 0.0424 35 H9 -0.1612 7.1565 0.1178 H 1 <0> 0.0551 36 H10 -2.0159 8.6820 -2.6320 H 1 <0> 0.0615 37 H11 -3.6432 8.5464 -1.9237 H 1 <0> 0.0627 38 H12 -1.4059 10.3576 -0.9084 H 1 <0> 0.0738 39 H13 -2.8275 10.8869 -1.8398 H 1 <0> 0.0596 40 H14 -1.6954 9.4260 1.3914 H 1 <0> 0.0782 41 H15 -3.3233 9.2891 2.0979 H 1 <0> 0.0656 42 H16 -1.3114 7.0003 1.8185 H 1 <0> 0.0635 43 H17 -2.9423 6.8541 2.5160 H 1 <0> 0.0589 44 H18 -2.1103 4.6550 1.7297 H 1 <0> 0.0622 45 H19 -3.5302 5.1739 0.7899 H 1 <0> 0.0597 46 H20 -0.9125 4.7602 -4.1108 H 1 <0> 0.0626 47 H21 -2.5234 4.5021 -3.3884 H 1 <0> 0.0820 48 H22 -0.3264 3.0315 0.4167 H 1 <0> 0.0721 49 H23 -1.9928 2.4134 0.6513 H 1 <0> 0.0709 50 H24 -1.8553 0.9862 -1.2129 H 1 <0> 0.0791 51 H25 -0.0981 1.0988 -0.9086 H 1 <0> 0.0843 52 H26 0.1130 1.6922 -5.0915 H 1 <0> 0.0727 53 H27 0.6001 3.3086 -4.8370 H 1 <0> 0.0793 54 H28 2.3129 1.9801 -5.8405 H 1 <0> 0.3859 55 H29 -1.8860 1.1277 -3.6469 H 1 <0> 0.3788 56 H30 1.1004 4.5481 -2.6785 H 1 <0> 0.0470 57 H31 0.4247 5.3379 -1.2336 H 1 <0> 0.1174 58 H32 1.0083 3.6590 -1.1393 H 1 <0> 0.0500 59 H33 0.4195 6.6333 -3.2373 H 1 <0> 0.3648 60 H34 -5.0413 10.5965 -0.7429 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 7 1 16 5 32 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 31 1 36 18 19 1 37 18 46 1 38 18 47 1 39 19 24 1 40 19 20 1 41 19 30 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 29 1 52 25 26 2 53 25 27 1 54 27 28 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 @MOLECULE ZINC01680376 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3814 0.0096 C.ar 1 <0> -0.0262 2 C2 1.1642 2.0968 0.0022 C.ar 1 <0> -0.1960 3 C3 2.3806 1.4310 -0.0135 C.ar 1 <0> 0.1580 4 C4 2.4046 0.0278 -0.0213 C.ar 1 <0> -0.1928 5 C5 1.2004 -0.6833 -0.0131 C.ar 1 <0> 0.0186 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.6882 7 S1 -1.5143 -0.9015 0.0117 S.o2 1 <0> 2.7069 8 O1 -1.2572 -2.1577 0.6985 O.2 1 <0> -1.0664 9 O2 -2.4850 -0.0829 0.7214 O.2 1 <0> -1.0760 10 O3 -1.8911 -1.1091 -1.3779 O.3 1 <0> -1.0720 11 C7 3.6887 -0.6908 -0.0384 C.2 1 <0> 0.5258 12 O4 3.7051 -1.9141 -0.0451 O.co2 1 <0> -0.6911 13 O5 4.7399 -0.0649 -0.0459 O.co2 1 <0> -0.6843 14 O6 3.5412 2.1322 -0.0217 O.3 1 <0> -0.4782 15 H1 -0.9611 1.9050 0.0260 H 1 <0> 0.1265 16 H2 1.1406 3.1765 0.0082 H 1 <0> 0.1173 17 H3 1.2099 -1.7633 -0.0194 H 1 <0> 0.1388 18 H4 3.8868 2.3312 0.8593 H 1 <0> 0.3793 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 2 14 7 9 2 15 7 10 1 16 11 12 2 17 11 13 1 18 14 18 1 @MOLECULE ZINC04097113 45 46 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.4027 -0.2733 4.2295 C.3 1 <0> 0.0976 2 C2 2.8389 -0.2330 2.7635 C.3 1 <0> 0.1071 3 H1 2.7940 -1.2377 2.3432 H 1 <0> 0.0745 4 C3 4.2728 0.2953 2.6716 C.3 1 <0> 0.0889 5 H2 4.3268 1.2836 3.1283 H 1 <0> 0.0777 6 C4 4.6805 0.3893 1.1981 C.3 1 <0> 0.0856 7 H3 4.6745 -0.6060 0.7539 H 1 <0> 0.0755 8 C5 3.6821 1.2861 0.4597 C.3 1 <0> 0.0587 9 H4 3.7242 2.2944 0.8716 H 1 <0> 0.0837 10 C6 2.2710 0.7195 0.6370 C.3 1 <0> 0.2246 11 H5 2.2185 -0.2727 0.1888 H 1 <0> 0.0625 12 O1 1.9669 0.6297 2.0304 O.3 1 <0> -0.3280 13 O2 1.3275 1.5816 -0.0021 O.3 1 <0> -0.3492 14 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0796 15 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0859 16 C8 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.1083 17 H7 -0.7350 2.6839 -1.2447 H 1 <0> 0.0834 18 O3 -2.1125 1.1437 -1.1868 O.3 1 <0> -0.3845 19 C9 -2.8487 1.6148 -0.0562 C.3 1 <0> 0.2370 20 H8 -2.8556 2.7048 -0.0552 H 1 <0> 0.0643 21 C10 -2.1884 1.1073 1.2284 C.3 1 <0> 0.0597 22 H9 -2.2176 0.0178 1.2481 H 1 <0> 0.0795 23 C11 -0.7322 1.5811 1.2663 C.3 1 <0> 0.0957 24 H10 -0.7039 2.6703 1.2977 H 1 <0> 0.0677 25 O4 -0.0858 1.0524 2.4259 O.3 1 <0> -0.5006 26 O5 -2.8885 1.6244 2.3617 O.3 1 <0> -0.5546 27 O6 -4.1910 1.1298 -0.1258 O.3 1 <0> -0.5428 28 C12 -0.0765 1.0541 -2.4903 C.3 1 <0> 0.0884 29 O7 -0.6970 1.6208 -3.6461 O.3 1 <0> -0.5650 30 O8 4.0107 1.3229 -0.9306 O.3 1 <0> -0.5568 31 O9 5.9918 0.9487 1.0997 O.3 1 <0> -0.5561 32 O10 5.1550 -0.5961 3.3565 O.3 1 <0> -0.5512 33 O11 1.1093 -0.8733 4.3253 O.3 1 <0> -0.5569 34 H11 3.1187 -0.8595 4.8056 H 1 <0> 0.0694 35 H12 2.3626 0.7417 4.6247 H 1 <0> 0.0533 36 H13 -0.4901 1.3260 3.2607 H 1 <0> 0.3764 37 H14 -3.8188 1.3635 2.4020 H 1 <0> 0.3924 38 H15 -4.6711 1.4130 -0.9160 H 1 <0> 0.3952 39 H16 0.9800 1.3221 -2.4770 H 1 <0> 0.0731 40 H17 -0.1757 -0.0310 -2.5199 H 1 <0> 0.0569 41 H18 -0.3162 1.3221 -4.4833 H 1 <0> 0.3854 42 H19 3.4154 1.8698 -1.4611 H 1 <0> 0.3919 43 H20 6.3145 1.0375 0.1924 H 1 <0> 0.3941 44 H21 6.0823 -0.3226 3.3387 H 1 <0> 0.3930 45 H22 0.7689 -0.9320 5.2285 H 1 <0> 0.3789 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC08687129 54 54 0 0 0 SMALL USER_CHARGES N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 5.3672 -8.5783 5.6679 C.3 1 <0> -0.1543 2 C2 5.3630 -7.0498 5.7355 C.3 1 <0> -0.1263 3 C3 4.5628 -6.4894 4.5580 C.3 1 <0> -0.1209 4 C4 4.5586 -4.9609 4.6256 C.3 1 <0> -0.1214 5 C5 3.7584 -4.4005 3.4481 C.3 1 <0> -0.1179 6 C6 3.7542 -2.8720 3.5158 C.3 1 <0> -0.1178 7 C7 2.9540 -2.3116 2.3383 C.3 1 <0> -0.1147 8 C8 2.9498 -0.7831 2.4059 C.3 1 <0> 0.0616 9 O1 2.2024 -0.2597 1.3061 O.3 1 <0> -0.3969 10 C9 2.1361 1.1674 1.2752 C.3 1 <0> 0.2393 11 H1 3.1453 1.5787 1.2930 H 1 <0> 0.1119 12 C10 1.4237 1.6178 -0.0028 C.3 1 <0> 0.1460 13 H2 1.4084 2.7068 -0.0480 H 1 <0> 0.1246 14 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1105 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0854 16 C12 -0.7196 1.5817 1.2732 C.3 1 <0> 0.0507 17 H4 -1.7249 1.1627 1.3168 H 1 <0> 0.0758 18 C13 0.0756 1.1327 2.5019 C.3 1 <0> 0.0584 19 H5 0.0992 0.0437 2.5416 H 1 <0> 0.0843 20 O2 1.4103 1.6355 2.4137 O.3 1 <0> -0.3631 21 C14 -0.5913 1.6750 3.7677 C.3 1 <0> 0.0803 22 O3 0.0827 1.1618 4.9185 O.3 1 <0> -0.5612 23 O4 -0.7964 3.0085 1.2492 O.3 1 <0> -0.5401 24 O5 -0.7072 1.5608 -1.1470 O.3 1 <0> -0.5446 25 N1 2.1327 1.0892 -1.1708 N.am 1 <0> -0.7103 26 C15 3.1835 1.7607 -1.6820 C.2 1 <0> 0.5127 27 O6 3.5422 2.8025 -1.1752 O.2 1 <0> -0.5458 28 C16 3.9129 1.2170 -2.8835 C.3 1 <0> -0.1694 29 H6 5.9373 -8.9775 6.5068 H 1 <0> 0.0535 30 H7 4.3426 -8.9469 5.7167 H 1 <0> 0.0533 31 H8 5.8247 -8.8993 4.7321 H 1 <0> 0.0533 32 H9 6.3876 -6.6812 5.6868 H 1 <0> 0.0605 33 H10 4.9055 -6.7288 6.6713 H 1 <0> 0.0604 34 H11 3.5382 -6.8580 4.6068 H 1 <0> 0.0607 35 H12 5.0203 -6.8104 3.6222 H 1 <0> 0.0608 36 H13 5.5832 -4.5923 4.5769 H 1 <0> 0.0614 37 H14 4.1011 -4.6399 5.5614 H 1 <0> 0.0614 38 H15 2.7338 -4.7691 3.4969 H 1 <0> 0.0618 39 H16 4.2159 -4.7215 2.5123 H 1 <0> 0.0620 40 H17 4.7788 -2.5034 3.4670 H 1 <0> 0.0635 41 H18 3.2967 -2.5510 4.4516 H 1 <0> 0.0647 42 H19 1.9294 -2.6802 2.3870 H 1 <0> 0.0679 43 H20 3.4115 -2.6326 1.4025 H 1 <0> 0.0688 44 H21 3.9744 -0.4145 2.3571 H 1 <0> 0.0491 45 H22 2.4923 -0.4621 3.3417 H 1 <0> 0.0612 46 H23 -0.5361 2.7636 3.7696 H 1 <0> 0.0589 47 H24 -1.6359 1.3642 3.7897 H 1 <0> 0.0632 48 H25 -0.2875 1.4648 5.7588 H 1 <0> 0.3840 49 H26 -1.2332 3.3919 2.0220 H 1 <0> 0.3775 50 H27 -1.6257 1.2640 -1.2035 H 1 <0> 0.3813 51 H28 1.8459 0.2560 -1.5762 H 1 <0> 0.4054 52 H29 3.4507 0.2806 -3.1960 H 1 <0> 0.0764 53 H30 3.8589 1.9386 -3.6986 H 1 <0> 0.0966 54 H31 4.9566 1.0384 -2.6248 H 1 <0> 0.0957 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 48 1 46 23 49 1 47 24 50 1 48 25 26 am 49 25 51 1 50 26 27 2 51 26 28 1 52 28 52 1 53 28 53 1 54 28 54 1 @MOLECULE ZINC00901781 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-butanedioic acid @ATOM 1 C1 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1369 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1426 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1138 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0089 5 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1301 6 C4 -0.7475 2.0250 -1.2105 C.2 1 <0> 0.4646 7 O1 -1.8987 2.3816 -1.1231 O.co2 1 <0> -0.6283 8 C5 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4662 9 O2 1.1870 0.2838 2.0182 O.co2 1 <0> -0.6524 10 H3 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0675 11 H4 -1.4185 -1.6235 0.0069 H 1 <0> 0.0753 12 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0381 13 H6 -0.6770 3.0062 1.2806 H 1 <0> 0.4159 14 H7 -1.6570 1.6629 1.2496 H 1 <0> 0.4189 15 O3 -0.1179 2.0734 -2.3949 O.co2 1 <0> -0.7193 16 N1 -0.6919 1.9886 1.2368 N.4 1 <0> -0.6199 17 H8 -0.1999 1.6108 2.0549 H 1 <0> 0.4312 18 O4 0.8735 -1.8223 1.4269 O.co2 1 <0> -0.7312 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 2 12 6 15 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC13542524 74 77 0 0 0 SMALL USER_CHARGES 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid @ATOM 1 C1 -2.2960 1.0756 6.2438 C.3 1 <0> -0.1577 2 C2 -0.9034 1.7050 6.1694 C.3 1 <0> -0.0850 3 H1 -0.9968 2.7904 6.1325 H 1 <0> 0.0754 4 C3 -0.1873 1.2116 4.9106 C.3 1 <0> -0.0981 5 C4 -0.9273 1.7184 3.6711 C.3 1 <0> -0.1404 6 C5 -0.2219 1.2324 2.4312 C.2 1 <0> 0.5016 7 O1 0.7745 0.5480 2.5293 O.2 1 <0> -0.5596 8 N1 -0.6984 1.5583 1.2133 N.am 1 <0> -0.7079 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0758 10 C7 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4589 11 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6364 12 C8 -0.0960 1.3043 7.4057 C.3 1 <0> -0.0697 13 H2 -0.0031 0.2197 7.4603 H 1 <0> 0.0688 14 C9 1.3061 1.9619 7.3674 C.3 1 <0> -0.1257 15 C10 1.4336 2.7978 8.6702 C.3 1 <0> -0.0985 16 C11 0.4405 2.1133 9.6158 C.3 1 <0> -0.0765 17 H3 0.8531 1.1744 9.9851 H 1 <0> 0.0650 18 C12 -0.7598 1.8440 8.6682 C.3 1 <0> -0.0548 19 C13 -1.7070 0.9062 9.3903 C.3 1 <0> -0.1078 20 C14 -2.2424 1.6561 10.6218 C.3 1 <0> -0.1165 21 C15 -1.1065 2.1193 11.5273 C.3 1 <0> -0.0707 22 H4 -0.5965 1.2439 11.9293 H 1 <0> 0.0714 23 C16 -0.0640 2.9585 10.7701 C.3 1 <0> -0.0661 24 H5 -0.5400 3.8605 10.3854 H 1 <0> 0.0879 25 C17 1.0879 3.3191 11.7094 C.3 1 <0> 0.1114 26 H6 1.5551 2.4061 12.0786 H 1 <0> 0.0526 27 C18 0.5482 4.1294 12.8898 C.3 1 <0> -0.1479 28 C19 -0.4871 3.2984 13.6503 C.3 1 <0> -0.0705 29 H7 -0.8727 3.8774 14.4894 H 1 <0> 0.0713 30 C20 -1.6657 2.9422 12.6888 C.3 1 <0> -0.0502 31 C21 -2.6734 2.1024 13.4728 C.3 1 <0> -0.1087 32 C22 -2.0165 0.8230 13.9949 C.3 1 <0> -0.1525 33 C23 -0.8645 1.1877 14.9332 C.3 1 <0> 0.1061 34 H8 -1.2492 1.7666 15.7729 H 1 <0> 0.0513 35 C24 0.1703 2.0191 14.1723 C.3 1 <0> -0.1116 36 O3 -0.2505 -0.0073 15.4201 O.3 1 <0> -0.5695 37 C25 -2.3286 4.2091 12.1443 C.3 1 <0> -0.1460 38 O4 2.0552 4.0962 11.0006 O.3 1 <0> -0.5577 39 C26 -1.4757 3.1592 8.3541 C.3 1 <0> -0.1554 40 H9 -2.2026 -0.0098 6.2807 H 1 <0> 0.0526 41 H10 -2.8062 1.4271 7.1406 H 1 <0> 0.0629 42 H11 -2.8712 1.3610 5.3630 H 1 <0> 0.0548 43 H12 -0.1725 0.1217 4.9046 H 1 <0> 0.0662 44 H13 0.8353 1.5889 4.9029 H 1 <0> 0.0706 45 H14 -0.9421 2.8083 3.6771 H 1 <0> 0.0882 46 H15 -1.9499 1.3411 3.6788 H 1 <0> 0.0904 47 H16 -1.4954 2.1056 1.1349 H 1 <0> 0.4066 48 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.0714 49 H18 1.0099 1.4631 0.0003 H 1 <0> 0.0715 50 H19 2.0789 1.1937 7.3386 H 1 <0> 0.0585 51 H20 1.3914 2.6107 6.4957 H 1 <0> 0.0660 52 H21 2.4469 2.7403 9.0677 H 1 <0> 0.0641 53 H22 1.1459 3.8342 8.4931 H 1 <0> 0.0654 54 H23 -2.5332 0.6351 8.7330 H 1 <0> 0.0686 55 H24 -1.1732 0.0091 9.7040 H 1 <0> 0.0594 56 H25 -2.8116 2.5247 10.2909 H 1 <0> 0.0702 57 H26 -2.8998 0.9936 11.1848 H 1 <0> 0.0608 58 H27 1.3692 4.3873 13.5588 H 1 <0> 0.0620 59 H28 0.0808 5.0421 12.5202 H 1 <0> 0.0754 60 H29 -3.4945 1.8428 12.8046 H 1 <0> 0.0689 61 H30 -3.0573 2.6825 14.3120 H 1 <0> 0.0616 62 H31 -1.6321 0.2433 13.1557 H 1 <0> 0.0757 63 H32 -2.7538 0.2315 14.5377 H 1 <0> 0.0624 64 H33 0.5556 1.4400 13.3331 H 1 <0> 0.0767 65 H34 0.9906 2.2790 14.8414 H 1 <0> 0.0671 66 H35 -0.8493 -0.5842 15.9137 H 1 <0> 0.3769 67 H36 -3.1401 3.9338 11.4706 H 1 <0> 0.0609 68 H37 -2.7270 4.7953 12.9724 H 1 <0> 0.0522 69 H38 -1.5911 4.8008 11.6021 H 1 <0> 0.0640 70 H39 2.8157 4.3611 11.5359 H 1 <0> 0.3714 71 H40 -2.2533 2.9813 7.6112 H 1 <0> 0.0643 72 H41 -1.9265 3.5540 9.2646 H 1 <0> 0.0577 73 H42 -0.7572 3.8794 7.9626 H 1 <0> 0.0566 74 O5 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7581 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 2 22 10 74 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 50 1 28 14 51 1 29 15 16 1 30 15 52 1 31 15 53 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 39 1 37 19 20 1 38 19 54 1 39 19 55 1 40 20 21 1 41 20 56 1 42 20 57 1 43 21 22 1 44 21 30 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 27 1 50 25 38 1 51 27 28 1 52 27 58 1 53 27 59 1 54 28 29 1 55 28 35 1 56 28 30 1 57 30 31 1 58 30 37 1 59 31 32 1 60 31 60 1 61 31 61 1 62 32 33 1 63 32 62 1 64 32 63 1 65 33 34 1 66 33 35 1 67 33 36 1 68 35 64 1 69 35 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @MOLECULE ZINC00368993 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3797 0.0114 C.ar 1 <0> -0.1073 2 C2 0.4200 0.7179 1.1445 C.ar 1 <0> -0.1083 3 C3 1.6255 0.0438 1.1313 C.ar 1 <0> -0.1004 4 C4 2.3994 0.0307 -0.0212 C.ar 1 <0> 0.1051 5 C5 1.9587 0.6957 -1.1574 C.ar 1 <0> -0.1003 6 C6 0.7526 1.3685 -1.1380 C.ar 1 <0> -0.1083 7 N1 3.6236 -0.6522 -0.0375 N.am 1 <0> -0.5321 8 C7 4.8019 -0.0248 -0.1387 C.2 1 <0> 0.5244 9 O1 4.9535 1.1748 -0.2259 O.2 1 <0> -0.4688 10 C8 5.9146 -1.0502 -0.1266 C.3 1 <0> -0.1543 11 C9 5.1671 -2.3933 0.0005 C.3 1 <0> -0.1542 12 C10 3.7109 -1.9851 0.0526 C.2 1 <0> 0.5243 13 O2 2.7720 -2.7449 0.1566 O.2 1 <0> -0.4688 14 H1 -0.9609 1.9027 0.0228 H 1 <0> 0.1310 15 H2 -0.1824 0.7283 2.0408 H 1 <0> 0.1328 16 H3 1.9659 -0.4724 2.0168 H 1 <0> 0.1258 17 H4 2.5588 0.6876 -2.0553 H 1 <0> 0.1259 18 H5 0.4094 1.8863 -2.0215 H 1 <0> 0.1329 19 H6 6.4808 -1.0129 -1.0573 H 1 <0> 0.1253 20 H7 6.5709 -0.8940 0.7294 H 1 <0> 0.1251 21 H8 5.3614 -3.0241 -0.8669 H 1 <0> 0.1255 22 H9 5.4516 -2.9051 0.9198 H 1 <0> 0.1248 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 12 am 14 7 8 am 15 8 9 2 16 8 10 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 1 21 11 21 1 22 11 22 1 23 12 13 2 @MOLECULE ZINC38140516 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0496 1.4744 -0.2424 C.3 1 <0> -0.1544 2 C2 0.9776 -0.0468 -0.1716 C.3 1 <0> -0.0344 3 C3 -0.4414 -0.4320 0.2852 C.3 1 <0> -0.1100 4 C4 -0.6897 0.1067 1.6909 C.3 1 <0> -0.1479 5 C5 0.2812 -0.5259 2.6789 C.3 1 <0> 0.1192 6 H1 0.0837 -1.6021 2.7373 H 1 <0> 0.0462 7 C6 1.7401 -0.3149 2.2727 C.3 1 <0> -0.0370 8 C7 1.9789 -0.6323 0.8152 C.3 1 <0> -0.0576 9 H2 1.8838 -1.7444 0.7165 H 1 <0> 0.0567 10 C8 3.3983 -0.3014 0.3539 C.3 1 <0> -0.1127 11 C9 3.6415 -1.0889 -0.9453 C.3 1 <0> -0.1111 12 C10 2.6563 -0.6599 -2.0262 C.3 1 <0> -0.0258 13 C11 1.2136 -0.6828 -1.5431 C.3 1 <0> -0.0554 14 H3 0.8926 -1.7402 -1.4417 H 1 <0> 0.0588 15 C12 0.3116 -0.0483 -2.6021 C.3 1 <0> -0.0723 16 C13 0.6022 -0.6520 -3.9456 C.2 1 <0> -0.1754 17 C14 1.6958 -1.3013 -4.2436 C.2 1 <0> -0.0465 18 C15 2.7840 -1.5827 -3.2502 C.3 1 <0> 0.0076 19 C16 4.1715 -1.4761 -3.8675 C.3 1 <0> -0.0993 20 C17 4.2334 -2.1439 -5.2427 C.3 1 <0> -0.0860 21 C18 3.2141 -1.5179 -6.1889 C.3 1 <0> -0.1131 22 C19 1.8056 -1.8053 -5.6737 C.3 1 <0> -0.0179 23 H4 1.0844 -1.2438 -6.2878 H 1 <0> 0.0687 24 C20 1.4872 -3.2910 -5.7424 C.3 1 <0> -0.0990 25 C21 1.6418 -3.8241 -7.1678 C.3 1 <0> -0.0627 26 C22 3.0578 -3.5504 -7.6696 C.3 1 <0> -0.1012 27 C23 3.3860 -2.0656 -7.6041 C.3 1 <0> -0.0919 28 C24 0.6108 -3.1802 -8.0925 C.3 1 <0> -0.1396 29 C25 1.4091 -5.3427 -7.1506 C.3 1 <0> -0.1397 30 C26 3.4206 -0.0218 -6.2447 C.2 1 <0> 0.5073 31 O1 4.4867 0.4328 -6.6234 O.co2 1 <0> -0.7086 32 O2 2.5212 0.7307 -5.9109 O.co2 1 <0> -0.6827 33 C27 2.6055 -3.0264 -2.7623 C.3 1 <0> -0.1509 34 C28 3.0344 0.7562 -2.4903 C.3 1 <0> -0.1529 35 C29 2.5744 -1.3054 3.1239 C.3 1 <0> -0.1461 36 C30 2.1912 1.0937 2.6572 C.3 1 <0> -0.1324 37 O3 0.0720 0.0412 3.9783 O.3 1 <0> -0.5663 38 H5 2.0840 1.7824 -0.3946 H 1 <0> 0.0654 39 H6 0.4390 1.8287 -1.0729 H 1 <0> 0.0591 40 H7 0.6772 1.8995 0.6896 H 1 <0> 0.0551 41 H8 -1.1651 -0.0028 -0.4063 H 1 <0> 0.0681 42 H9 -0.5304 -1.5174 0.2840 H 1 <0> 0.0591 43 H10 -0.6146 1.1895 1.7190 H 1 <0> 0.0756 44 H11 -1.7152 -0.1601 1.9877 H 1 <0> 0.0527 45 H12 3.5355 0.7555 0.1833 H 1 <0> 0.0698 46 H13 4.1252 -0.6437 1.0936 H 1 <0> 0.0562 47 H14 4.6626 -0.8894 -1.2809 H 1 <0> 0.0598 48 H15 3.5506 -2.1435 -0.6978 H 1 <0> 0.0615 49 H16 -0.7358 -0.2597 -2.3499 H 1 <0> 0.0505 50 H17 0.4350 1.0275 -2.6637 H 1 <0> 0.0736 51 H18 -0.1434 -0.5441 -4.7229 H 1 <0> 0.0900 52 H19 4.5381 -0.4615 -3.9450 H 1 <0> 0.0747 53 H20 4.8786 -2.0149 -3.2085 H 1 <0> 0.0379 54 H21 5.2371 -2.0027 -5.6578 H 1 <0> 0.0520 55 H22 4.0472 -3.2116 -5.1475 H 1 <0> 0.0448 56 H23 2.1681 -3.8584 -5.1047 H 1 <0> 0.0615 57 H24 0.4628 -3.4656 -5.4046 H 1 <0> 0.0491 58 H25 3.7720 -4.1106 -7.0604 H 1 <0> 0.0548 59 H26 3.1439 -3.8952 -8.7049 H 1 <0> 0.0481 60 H27 2.7473 -1.5053 -8.2880 H 1 <0> 0.0507 61 H28 4.4266 -1.9146 -7.9138 H 1 <0> 0.0570 62 H29 0.7544 -2.0997 -8.1004 H 1 <0> 0.0623 63 H30 0.7347 -3.5705 -9.1026 H 1 <0> 0.0466 64 H31 -0.3926 -3.4107 -7.7344 H 1 <0> 0.0478 65 H32 0.4047 -5.5522 -6.7827 H 1 <0> 0.0490 66 H33 1.5159 -5.7381 -8.1607 H 1 <0> 0.0486 67 H34 2.1417 -5.8150 -6.4961 H 1 <0> 0.0496 68 H35 1.5831 -3.1677 -2.4120 H 1 <0> 0.0497 69 H36 2.8068 -3.7148 -3.5830 H 1 <0> 0.0574 70 H37 3.2999 -3.2222 -1.9452 H 1 <0> 0.0536 71 H38 4.0220 0.7360 -2.9511 H 1 <0> 0.0541 72 H39 2.3017 1.1083 -3.2165 H 1 <0> 0.0769 73 H40 3.0474 1.4284 -1.6323 H 1 <0> 0.0461 74 H41 2.2528 -2.3255 2.9138 H 1 <0> 0.0476 75 H42 3.6302 -1.1987 2.8748 H 1 <0> 0.0558 76 H43 2.4271 -1.0887 4.1820 H 1 <0> 0.0574 77 H44 2.2161 1.1834 3.7433 H 1 <0> 0.0562 78 H45 3.1870 1.2789 2.2545 H 1 <0> 0.0526 79 H46 1.4923 1.8233 2.2483 H 1 <0> 0.0566 80 H47 -0.8199 -0.0929 4.3270 H 1 <0> 0.3711 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 7 1 16 5 37 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 45 1 24 10 46 1 25 11 12 1 26 11 47 1 27 11 48 1 28 12 18 1 29 12 13 1 30 12 34 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 49 1 35 15 50 1 36 16 17 2 37 16 51 1 38 17 22 1 39 17 18 1 40 18 19 1 41 18 33 1 42 19 20 1 43 19 52 1 44 19 53 1 45 20 21 1 46 20 54 1 47 20 55 1 48 21 27 1 49 21 22 1 50 21 30 1 51 22 23 1 52 22 24 1 53 24 25 1 54 24 56 1 55 24 57 1 56 25 26 1 57 25 28 1 58 25 29 1 59 26 27 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 28 64 1 67 29 65 1 68 29 66 1 69 29 67 1 70 30 31 2 71 30 32 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 35 76 1 81 36 77 1 82 36 78 1 83 36 79 1 84 37 80 1 @MOLECULE ZINC04097121 58 58 0 0 0 SMALL USER_CHARGES 7-[5-hydroxy-2-(3-hydroxyoct-1-enyl)-3-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 -11.5352 -11.0648 -6.4969 C.3 1 <0> -0.1539 2 C2 -10.0767 -10.6270 -6.3486 C.3 1 <0> -0.1256 3 C3 -9.9100 -9.8410 -5.0465 C.3 1 <0> -0.1212 4 C4 -8.4515 -9.4033 -4.8982 C.3 1 <0> -0.1169 5 C5 -8.2849 -8.6173 -3.5961 C.3 1 <0> -0.1465 6 C6 -6.8264 -8.1795 -3.4478 C.3 1 <0> 0.1355 7 H1 -6.5224 -7.6222 -4.3339 H 1 <0> 0.1107 8 C7 -6.6864 -7.3026 -2.2302 C.2 1 <0> -0.1800 9 C8 -5.8168 -7.6081 -1.2994 C.2 1 <0> -0.1406 10 C9 -5.6769 -6.7312 -0.0819 C.3 1 <0> -0.1068 11 H2 -6.3334 -5.9788 -0.1358 H 1 <0> 0.0922 12 C10 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.0723 13 H3 -3.6475 -6.5445 -0.8295 H 1 <0> 0.0962 14 C11 -3.6638 -6.7134 1.3389 C.3 1 <0> 0.1070 15 H4 -2.6151 -6.9854 1.2192 H 1 <0> 0.0779 16 C12 -4.5213 -7.9685 1.6367 C.3 1 <0> -0.2100 17 C13 -5.9135 -7.5477 1.1784 C.2 1 <0> 0.3890 18 O1 -6.9709 -7.8063 1.7011 O.2 1 <0> -0.4346 19 O2 -3.8170 -5.7427 2.3764 O.3 1 <0> -0.5495 20 C14 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1054 21 C15 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1129 22 C16 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1174 23 C17 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1183 24 C18 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0988 25 C19 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1579 26 C20 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4568 27 O3 -1.0728 2.0926 0.0185 O.co2 1 <0> -0.6424 28 O4 -5.9953 -9.3329 -3.3022 O.3 1 <0> -0.5568 29 H5 -12.1782 -10.1849 -6.5188 H 1 <0> 0.0532 30 H6 -11.6540 -11.6247 -7.4245 H 1 <0> 0.0529 31 H7 -11.8125 -11.6966 -5.6531 H 1 <0> 0.0528 32 H8 -9.7994 -9.9952 -7.1924 H 1 <0> 0.0608 33 H9 -9.4337 -11.5069 -6.3267 H 1 <0> 0.0606 34 H10 -10.1874 -10.4728 -4.2027 H 1 <0> 0.0599 35 H11 -10.5531 -8.9612 -5.0684 H 1 <0> 0.0605 36 H12 -8.1742 -8.7715 -5.7420 H 1 <0> 0.0622 37 H13 -7.8085 -10.2831 -4.8763 H 1 <0> 0.0683 38 H14 -8.5622 -9.2491 -2.7523 H 1 <0> 0.0662 39 H15 -8.9279 -7.7374 -3.6180 H 1 <0> 0.0738 40 H16 -7.3031 -6.4222 -2.1251 H 1 <0> 0.1193 41 H17 -5.2001 -8.4885 -1.4046 H 1 <0> 0.1238 42 H18 -4.1566 -8.7494 1.1295 H 1 <0> 0.1046 43 H19 -4.5180 -8.1936 2.7032 H 1 <0> 0.0915 44 H20 -3.4704 -6.0254 3.2337 H 1 <0> 0.3789 45 H21 -4.7728 -4.3010 0.9146 H 1 <0> 0.0760 46 H22 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0595 47 H23 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0544 48 H24 -2.3000 -4.4840 0.8900 H 1 <0> 0.0658 49 H25 -3.3581 -2.2415 0.9121 H 1 <0> 0.0605 50 H26 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0573 51 H27 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0543 52 H28 -0.8854 -2.4246 0.8875 H 1 <0> 0.0551 53 H29 -1.9435 -0.1821 0.9097 H 1 <0> 0.0582 54 H30 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0579 55 H31 0.5123 -0.3556 -0.8948 H 1 <0> 0.0609 56 H32 0.5293 -0.3651 0.8851 H 1 <0> 0.0609 57 H33 -6.2095 -9.8773 -2.5323 H 1 <0> 0.3733 58 O5 1.1348 2.1897 0.0030 O.co2 1 <0> -0.7805 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 20 1 30 14 15 1 31 14 16 1 32 14 19 1 33 16 17 1 34 16 42 1 35 16 43 1 36 17 18 2 37 19 44 1 38 20 21 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 23 1 45 22 49 1 46 22 50 1 47 23 24 1 48 23 51 1 49 23 52 1 50 24 25 1 51 24 53 1 52 24 54 1 53 25 26 1 54 25 55 1 55 25 56 1 56 26 27 2 57 26 58 1 58 28 57 1 @MOLECULE ZINC00083317 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1397 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0909 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1320 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0962 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1029 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0698 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1933 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0417 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5908 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4193 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0468 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> -0.0434 13 H2 -0.1919 -2.6956 -1.9099 H 1 <0> 0.1320 14 C11 -0.7946 -4.6885 -1.4416 C.2 1 <0> 0.4906 15 O1 -1.9128 -4.4704 -1.0073 O.co2 1 <0> -0.6345 16 O2 -0.5102 -5.7961 -1.8646 O.co2 1 <0> -0.6746 17 N2 1.4043 -4.0228 -2.2333 N.4 1 <0> -0.6116 18 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1268 19 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1284 20 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1217 21 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1284 22 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1711 23 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.0874 24 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.1158 25 H10 1.1205 -4.2297 -3.1793 H 1 <0> 0.4311 26 H11 2.0943 -3.2867 -2.2426 H 1 <0> 0.4108 27 H12 1.8004 -4.8499 -1.8125 H 1 <0> 0.4290 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 22 1 17 9 10 1 18 11 12 1 19 11 23 1 20 11 24 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 25 1 27 17 26 1 28 17 27 1 @MOLECULE ZINC39205604 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0897 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1121 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0773 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0923 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0707 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0787 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0770 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0662 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0677 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2248 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0541 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3680 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3549 14 C7 2.6640 -1.8463 2.6456 C.3 1 <0> 0.0358 15 C8 3.2253 -2.2883 3.9985 C.3 1 <0> 0.0876 16 H6 3.0926 -3.3641 4.1130 H 1 <0> 0.1013 17 C9 4.7153 -1.9479 4.0682 C.3 1 <0> 0.0538 18 H7 4.8480 -0.8721 3.9538 H 1 <0> 0.0973 19 C10 5.2767 -2.3899 5.4212 C.3 1 <0> 0.0753 20 H8 5.1440 -3.4657 5.5356 H 1 <0> 0.0883 21 C11 6.7667 -2.0495 5.4909 C.3 1 <0> 0.0099 22 H9 6.8994 -0.9737 5.3764 H 1 <0> 0.0863 23 C12 7.3196 -2.4848 6.8235 C.2 1 <0> 0.4720 24 O3 8.1594 -3.3672 6.8762 O.co2 1 <0> -0.6941 25 O4 6.9272 -1.9547 7.8489 O.co2 1 <0> -0.6798 26 O5 7.4602 -2.7292 4.4424 O.3 1 <0> -0.5409 27 O6 4.5833 -1.7102 6.4696 O.3 1 <0> -0.5146 28 O7 5.4088 -2.6276 3.0198 O.3 1 <0> -0.5334 29 O8 2.5319 -1.6086 5.0470 O.3 1 <0> -0.5269 30 O9 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5253 31 O10 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5495 32 O11 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5273 33 O12 1.3220 2.0204 0.0003 O.3 1 <0> -0.5677 34 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0610 35 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0692 36 H12 3.2505 -2.2960 1.8444 H 1 <0> 0.0651 37 H13 2.7156 -0.7603 2.5681 H 1 <0> 0.0647 38 H14 7.3854 -3.6925 4.4814 H 1 <0> 0.3643 39 H15 4.6580 -0.7469 6.4306 H 1 <0> 0.3644 40 H16 5.3340 -3.5909 3.0588 H 1 <0> 0.3706 41 H17 2.6066 -0.6453 5.0080 H 1 <0> 0.3697 42 H18 -1.1142 -2.3060 3.2147 H 1 <0> 0.3846 43 H19 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3853 44 H20 -3.1339 -0.3252 0.9618 H 1 <0> 0.3827 45 H21 1.3852 2.9853 0.0049 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 29 1 27 17 18 1 28 17 19 1 29 17 28 1 30 19 20 1 31 19 21 1 32 19 27 1 33 21 22 1 34 21 23 1 35 21 26 1 36 23 24 2 37 23 25 1 38 26 38 1 39 27 39 1 40 28 40 1 41 29 41 1 42 30 42 1 43 31 43 1 44 32 44 1 45 33 45 1 @MOLECULE ZINC39205605 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0884 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1007 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0987 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0932 5 H2 -2.0404 -0.1423 -0.6733 H 1 <0> 0.0740 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0856 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0637 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0577 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.0817 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2143 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.0979 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3745 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.3548 14 C7 2.8228 -1.9763 -0.3082 C.3 1 <0> 0.0319 15 C8 3.5815 -2.5725 0.8792 C.3 1 <0> 0.0917 16 H6 3.4576 -3.6555 0.8827 H 1 <0> 0.0995 17 C9 5.0677 -2.2296 0.7590 C.3 1 <0> 0.0531 18 H7 5.1915 -1.1466 0.7554 H 1 <0> 0.0956 19 C10 5.8263 -2.8258 1.9463 C.3 1 <0> 0.0758 20 H8 5.7025 -3.9088 1.9498 H 1 <0> 0.0876 21 C11 7.3125 -2.4829 1.8261 C.3 1 <0> 0.0101 22 H9 7.4364 -1.3999 1.8226 H 1 <0> 0.0858 23 C12 8.0598 -3.0701 2.9956 C.2 1 <0> 0.4721 24 O3 8.8891 -3.9448 2.8121 O.co2 1 <0> -0.6947 25 O4 7.8351 -2.6706 4.1254 O.co2 1 <0> -0.6801 26 O5 7.8297 -3.0254 0.6095 O.3 1 <0> -0.5411 27 O6 5.3092 -2.2833 3.1630 O.3 1 <0> -0.5142 28 O7 5.5848 -2.7721 -0.4577 O.3 1 <0> -0.5341 29 O8 3.0643 -2.0300 2.0958 O.3 1 <0> -0.5226 30 O9 -0.6562 -3.9207 -1.2908 O.3 1 <0> -0.5481 31 O10 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5222 32 O11 -1.9732 -0.1208 1.3921 O.3 1 <0> -0.5421 33 O12 1.3220 2.0204 0.0003 O.3 1 <0> -0.5643 34 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0478 35 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0713 36 H12 3.2746 -2.3212 -1.2383 H 1 <0> 0.0600 37 H13 2.8724 -0.8884 -0.2618 H 1 <0> 0.0589 38 H14 7.7526 -3.9870 0.5435 H 1 <0> 0.3641 39 H15 5.3863 -1.3216 3.2289 H 1 <0> 0.3639 40 H16 5.5077 -3.7338 -0.5236 H 1 <0> 0.3699 41 H17 3.1415 -1.0684 2.1618 H 1 <0> 0.3663 42 H18 -0.2489 -4.2639 -2.0979 H 1 <0> 0.3854 43 H19 -0.6008 -3.5476 1.1893 H 1 <0> 0.3844 44 H20 -2.8790 -0.4225 1.5457 H 1 <0> 0.3817 45 H21 1.3852 2.9853 0.0049 H 1 <0> 0.3801 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 29 1 27 17 18 1 28 17 19 1 29 17 28 1 30 19 20 1 31 19 21 1 32 19 27 1 33 21 22 1 34 21 23 1 35 21 26 1 36 23 24 2 37 23 25 1 38 26 38 1 39 27 39 1 40 28 40 1 41 29 41 1 42 30 42 1 43 31 43 1 44 32 44 1 45 33 45 1 @MOLECULE ZINC00083315 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1301 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0973 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1188 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0981 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1169 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1023 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.2103 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0843 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5900 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4213 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0460 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> -0.0416 13 H2 1.1200 -3.7379 -2.0756 H 1 <0> 0.1302 14 C11 -0.6016 -4.8418 -1.4659 C.2 1 <0> 0.4881 15 O1 -1.8116 -4.7672 -1.3360 O.co2 1 <0> -0.6684 16 O2 -0.0693 -5.9300 -1.6044 O.co2 1 <0> -0.6382 17 N2 -0.5518 -2.4687 -1.9863 N.4 1 <0> -0.6144 18 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1279 19 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1300 20 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1243 21 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1184 22 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1783 23 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.1117 24 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.0903 25 H10 0.0090 -1.6300 -1.9793 H 1 <0> 0.4140 26 H11 -0.8356 -2.6756 -2.9322 H 1 <0> 0.4277 27 H12 -1.3700 -2.3311 -1.4122 H 1 <0> 0.4298 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 22 1 17 9 10 1 18 11 12 1 19 11 23 1 20 11 24 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 25 1 27 17 26 1 28 17 27 1 @MOLECULE ZINC39205606 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0904 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1133 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0753 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0912 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0861 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0830 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0805 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0611 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0764 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2224 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0608 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3722 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3549 14 C7 2.6640 -1.8463 2.6456 C.3 1 <0> 0.0347 15 C8 3.2253 -2.2883 3.9985 C.3 1 <0> 0.0874 16 H6 3.0926 -3.3641 4.1130 H 1 <0> 0.1020 17 C9 4.7153 -1.9479 4.0682 C.3 1 <0> 0.0538 18 H7 4.8480 -0.8721 3.9538 H 1 <0> 0.0975 19 C10 5.2767 -2.3899 5.4212 C.3 1 <0> 0.0752 20 H8 5.1440 -3.4657 5.5356 H 1 <0> 0.0885 21 C11 6.7667 -2.0495 5.4909 C.3 1 <0> 0.0099 22 H9 6.8994 -0.9737 5.3764 H 1 <0> 0.0864 23 C12 7.3196 -2.4848 6.8235 C.2 1 <0> 0.4719 24 O3 8.1594 -3.3672 6.8762 O.co2 1 <0> -0.6939 25 O4 6.9272 -1.9547 7.8489 O.co2 1 <0> -0.6799 26 O5 7.4602 -2.7292 4.4424 O.3 1 <0> -0.5408 27 O6 4.5833 -1.7102 6.4696 O.3 1 <0> -0.5147 28 O7 5.4088 -2.6276 3.0198 O.3 1 <0> -0.5331 29 O8 2.5319 -1.6086 5.0469 O.3 1 <0> -0.5272 30 O9 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5412 31 O10 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5493 32 O11 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5581 33 O12 1.3220 2.0204 0.0003 O.3 1 <0> -0.5662 34 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0741 35 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0568 36 H12 3.2505 -2.2960 1.8444 H 1 <0> 0.0669 37 H13 2.7156 -0.7603 2.5681 H 1 <0> 0.0657 38 H14 7.3854 -3.6925 4.4814 H 1 <0> 0.3643 39 H15 4.6580 -0.7469 6.4306 H 1 <0> 0.3643 40 H16 5.3340 -3.5909 3.0588 H 1 <0> 0.3709 41 H17 2.6066 -0.6453 5.0080 H 1 <0> 0.3697 42 H18 -1.1142 -2.3060 3.2147 H 1 <0> 0.3914 43 H19 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3855 44 H20 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3911 45 H21 1.3852 2.9853 0.0049 H 1 <0> 0.3829 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 29 1 27 17 18 1 28 17 19 1 29 17 28 1 30 19 20 1 31 19 21 1 32 19 27 1 33 21 22 1 34 21 23 1 35 21 26 1 36 23 24 2 37 23 25 1 38 26 38 1 39 27 39 1 40 28 40 1 41 29 41 1 42 30 42 1 43 31 43 1 44 32 44 1 45 33 45 1 @MOLECULE ZINC04632126 19 19 0 0 0 SMALL USER_CHARGES 3-(2-hydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 -3.8369 0.0331 0.5052 C.ar 1 <0> -0.1441 2 C2 -4.0581 -1.3148 0.7392 C.ar 1 <0> -0.1121 3 C3 -3.0002 -2.2023 0.7717 C.ar 1 <0> -0.1631 4 C4 -1.7065 -1.7499 0.5645 C.ar 1 <0> 0.0971 5 C5 -1.4764 -0.3845 0.3318 C.ar 1 <0> -0.0434 6 C6 -2.5582 0.5029 0.3018 C.ar 1 <0> -0.0151 7 C7 -0.1096 0.1085 0.1153 C.2 1 <0> -0.1046 8 C8 0.1442 0.9772 -0.8879 C.2 1 <0> -0.1602 9 C9 -0.8277 1.2000 -1.8955 C.2 1 <0> 0.4647 10 O1 -1.8414 0.5279 -1.9221 O.co2 1 <0> -0.6180 11 O2 -0.6671 -2.6216 0.5910 O.3 1 <0> -0.4945 12 H1 -4.6713 0.7184 0.4819 H 1 <0> 0.1152 13 H2 -5.0644 -1.6736 0.8976 H 1 <0> 0.1145 14 H3 -3.1818 -3.2511 0.9547 H 1 <0> 0.1168 15 H4 -2.3907 1.5542 0.1198 H 1 <0> 0.1165 16 H5 0.6923 -0.2235 0.7581 H 1 <0> 0.1135 17 H6 1.0894 1.4985 -0.9246 H 1 <0> 0.1090 18 H7 -0.2764 -2.7414 1.4674 H 1 <0> 0.3759 19 O3 -0.6286 2.1576 -2.8251 O.co2 1 <0> -0.7680 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 19 1 19 11 18 1 @MOLECULE ZINC00895984 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-methyl-butanedioic acid @ATOM 1 C1 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1187 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1502 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0766 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0893 5 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0888 6 C4 -0.7475 2.0250 -1.2105 C.2 1 <0> 0.4453 7 O1 -1.7871 2.6286 -1.0887 O.co2 1 <0> -0.6478 8 O2 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5437 9 C5 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4717 10 O3 1.1870 0.2838 2.0182 O.co2 1 <0> -0.6295 11 H3 -1.9435 -0.1821 0.9097 H 1 <0> 0.0398 12 H4 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0462 13 H5 -1.4185 -1.6235 0.0069 H 1 <0> 0.0523 14 H6 -1.6045 1.6884 1.2594 H 1 <0> 0.3534 15 O4 -0.2418 1.7991 -2.4332 O.co2 1 <0> -0.7797 16 O5 0.8735 -1.8223 1.4269 O.co2 1 <0> -0.7941 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 15 1 13 8 14 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC13509188 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1571 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0830 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0743 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1118 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1502 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> 0.0844 7 H2 -2.9981 -3.1175 -0.9921 H 1 <0> 0.0962 8 C6 -3.9209 -2.0432 -2.6154 C.3 1 <0> 0.0956 9 C7 -5.2670 -2.7664 -2.5377 C.3 1 <0> -0.1757 10 C8 -4.1472 -0.5873 -3.0279 C.3 1 <0> -0.1479 11 O1 -3.0888 -2.6882 -3.5817 O.3 1 <0> -0.5542 12 O2 -4.1203 -1.5454 -0.2590 O.3 1 <0> -0.5529 13 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0708 14 H3 0.2964 -0.5317 2.1468 H 1 <0> 0.0714 15 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1186 16 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1173 17 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0604 18 H4 2.9173 -0.8768 3.1168 H 1 <0> 0.0848 19 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0511 20 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1079 21 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1189 22 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0902 23 C17 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0785 24 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1448 25 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1085 26 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0896 27 C21 7.6338 -2.7091 0.2017 C.3 1 <0> -0.1141 28 C22 8.8077 -3.5170 0.7643 C.3 1 <0> 0.1083 29 H5 8.8135 -3.4386 1.8515 H 1 <0> 0.0565 30 C23 10.1244 -2.9734 0.2084 C.3 1 <0> -0.1114 31 C24 10.3642 -1.5550 0.7354 C.3 1 <0> -0.0796 32 C25 9.1839 -0.6891 0.3280 C.2 1 <0> -0.0915 33 C26 9.3504 0.5171 -0.2143 C.2 1 <0> -0.1794 34 O3 8.6645 -4.8881 0.3877 O.3 1 <0> -0.5674 35 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1525 36 H6 0.6390 1.5032 -0.1460 H 1 <0> 0.0650 37 H7 -0.8511 1.0844 -1.0249 H 1 <0> 0.0523 38 H8 -0.8703 1.2093 0.7506 H 1 <0> 0.0528 39 H9 -0.9603 -2.4481 0.2043 H 1 <0> 0.0609 40 H10 -1.8429 -1.0438 0.8502 H 1 <0> 0.0659 41 H11 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0703 42 H12 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0763 43 H13 -5.9017 -2.2744 -1.8007 H 1 <0> 0.0725 44 H14 -5.7524 -2.7364 -3.5132 H 1 <0> 0.0624 45 H15 -5.1058 -3.8036 -2.2439 H 1 <0> 0.0575 46 H16 -3.1883 -0.0722 -3.0832 H 1 <0> 0.0681 47 H17 -4.6327 -0.5573 -4.0033 H 1 <0> 0.0667 48 H18 -4.7820 -0.0954 -2.2908 H 1 <0> 0.0695 49 H19 -2.9031 -3.6163 -3.3839 H 1 <0> 0.3767 50 H20 -4.3778 -0.6275 -0.4214 H 1 <0> 0.3727 51 H21 0.8733 -2.7613 2.2496 H 1 <0> 0.0628 52 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0665 53 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0634 54 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0702 55 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0707 56 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0622 57 H27 3.7382 2.0409 0.4879 H 1 <0> 0.0681 58 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0620 59 H29 5.6665 1.4673 1.7871 H 1 <0> 0.0711 60 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0709 61 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1184 62 H32 7.0129 0.5328 1.3246 H 1 <0> 0.1184 63 H33 6.7000 -3.0682 0.6345 H 1 <0> 0.0766 64 H34 7.6012 -2.8152 -0.8826 H 1 <0> 0.0817 65 H35 10.9443 -3.6198 0.5217 H 1 <0> 0.0743 66 H36 10.0768 -2.9522 -0.8803 H 1 <0> 0.0712 67 H37 10.4503 -1.5766 1.8218 H 1 <0> 0.0771 68 H38 11.2795 -1.1521 0.3019 H 1 <0> 0.0780 69 H39 8.4899 1.1082 -0.4911 H 1 <0> 0.1008 70 H40 10.3458 0.9033 -0.3769 H 1 <0> 0.1044 71 H41 7.8522 -5.3018 0.7102 H 1 <0> 0.3784 72 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0613 73 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0617 74 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 43 1 21 9 44 1 22 9 45 1 23 10 46 1 24 10 47 1 25 10 48 1 26 11 49 1 27 12 50 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 16 53 1 36 16 54 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 35 1 42 20 21 1 43 20 55 1 44 20 56 1 45 21 22 1 46 21 57 1 47 21 58 1 48 22 23 1 49 22 59 1 50 22 60 1 51 23 24 2 52 24 25 1 53 24 61 1 54 25 26 2 55 25 62 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 63 1 60 27 64 1 61 28 29 1 62 28 30 1 63 28 34 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 67 1 69 31 68 1 70 32 33 2 71 33 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC39205607 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0869 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1067 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.1007 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0866 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0825 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0892 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0635 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0610 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.0862 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2172 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.0947 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3704 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.3586 14 C7 2.8228 -1.9763 -0.3082 C.3 1 <0> 0.0320 15 C8 3.5815 -2.5725 0.8792 C.3 1 <0> 0.0918 16 H6 3.4576 -3.6555 0.8827 H 1 <0> 0.0997 17 C9 5.0677 -2.2296 0.7590 C.3 1 <0> 0.0532 18 H7 5.1915 -1.1466 0.7554 H 1 <0> 0.0955 19 C10 5.8263 -2.8258 1.9463 C.3 1 <0> 0.0757 20 H8 5.7025 -3.9088 1.9498 H 1 <0> 0.0876 21 C11 7.3125 -2.4829 1.8261 C.3 1 <0> 0.0102 22 H9 7.4364 -1.3999 1.8226 H 1 <0> 0.0857 23 C12 8.0598 -3.0701 2.9956 C.2 1 <0> 0.4719 24 O3 8.8891 -3.9448 2.8121 O.co2 1 <0> -0.6945 25 O4 7.8351 -2.6706 4.1254 O.co2 1 <0> -0.6802 26 O5 7.8297 -3.0254 0.6095 O.3 1 <0> -0.5410 27 O6 5.3092 -2.2833 3.1630 O.3 1 <0> -0.5144 28 O7 5.5848 -2.7721 -0.4577 O.3 1 <0> -0.5339 29 O8 3.0643 -2.0300 2.0958 O.3 1 <0> -0.5236 30 O9 -0.6562 -3.9207 -1.2908 O.3 1 <0> -0.5523 31 O10 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5318 32 O11 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5477 33 O12 1.3220 2.0204 0.0003 O.3 1 <0> -0.5655 34 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0608 35 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0590 36 H12 3.2746 -2.3212 -1.2383 H 1 <0> 0.0598 37 H13 2.8724 -0.8884 -0.2618 H 1 <0> 0.0584 38 H14 7.7526 -3.9870 0.5435 H 1 <0> 0.3641 39 H15 5.3863 -1.3216 3.2289 H 1 <0> 0.3637 40 H16 5.5077 -3.7338 -0.5236 H 1 <0> 0.3700 41 H17 3.1415 -1.0684 2.1618 H 1 <0> 0.3658 42 H18 -0.2489 -4.2639 -2.0979 H 1 <0> 0.3846 43 H19 -0.6008 -3.5476 1.1893 H 1 <0> 0.3904 44 H20 -3.1517 -0.3151 -0.9011 H 1 <0> 0.3787 45 H21 1.3852 2.9853 0.0049 H 1 <0> 0.3802 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 29 1 27 17 18 1 28 17 19 1 29 17 28 1 30 19 20 1 31 19 21 1 32 19 27 1 33 21 22 1 34 21 23 1 35 21 26 1 36 23 24 2 37 23 25 1 38 26 38 1 39 27 39 1 40 28 40 1 41 29 41 1 42 30 42 1 43 31 43 1 44 32 44 1 45 33 45 1 @MOLECULE ZINC00895052 20 20 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0802 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0953 3 H1 0.5434 3.4033 0.8592 H 1 <0> 0.0949 4 C3 2.5415 3.7547 0.0529 C.3 1 <0> 0.0842 5 H2 3.2618 3.2020 -0.5502 H 1 <0> 0.0939 6 C4 2.2261 5.1376 -0.5797 C.3 1 <0> 0.0513 7 H3 3.1082 5.5507 -1.0689 H 1 <0> 0.0869 8 C5 1.1382 4.7832 -1.6163 C.3 1 <0> 0.2163 9 H4 1.5877 4.6817 -2.6040 H 1 <0> 0.0903 10 O1 0.5511 3.5385 -1.2193 O.3 1 <0> -0.3760 11 O2 0.1393 5.8049 -1.6392 O.3 1 <0> -0.5610 12 O3 1.7185 6.0457 0.4000 O.3 1 <0> -0.5316 13 O4 3.0013 3.8967 1.3984 O.3 1 <0> -0.5348 14 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5645 15 H5 1.8401 1.2428 0.8812 H 1 <0> 0.0681 16 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.0535 17 H7 -0.5779 5.6396 -2.2664 H 1 <0> 0.3934 18 H8 1.4270 6.8933 0.0370 H 1 <0> 0.3892 19 H9 3.8716 4.3111 1.4750 H 1 <0> 0.3876 20 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3829 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC04474564 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.0191 -0.6958 -1.7942 C.3 1 <0> -0.1474 2 C2 3.6297 -2.1330 -2.1457 C.3 1 <0> -0.1075 3 C3 2.3021 -2.4627 -1.5134 C.2 1 <0> -0.1625 4 C4 1.3312 -2.9507 -2.2451 C.2 1 <0> -0.1505 5 C5 1.5885 -3.3343 -3.6796 C.3 1 <0> -0.0837 6 C6 1.1480 -4.7576 -3.9057 C.2 1 <0> -0.1566 7 C7 0.3355 -5.0428 -4.8929 C.2 1 <0> -0.1468 8 C8 -0.0304 -3.9815 -5.8983 C.3 1 <0> -0.0833 9 C9 0.2525 -4.4882 -7.2891 C.2 1 <0> -0.1598 10 C10 -0.6864 -4.4546 -8.2020 C.2 1 <0> -0.1438 11 C11 -1.9901 -3.7546 -7.9167 C.3 1 <0> -0.0828 12 C12 -2.2736 -2.7559 -9.0091 C.2 1 <0> -0.1645 13 C13 -3.4181 -2.7887 -9.6456 C.2 1 <0> -0.1413 14 C14 -4.5125 -3.7147 -9.1810 C.3 1 <0> -0.0861 15 C15 -5.7876 -2.9329 -8.9967 C.2 1 <0> -0.1684 16 C16 -6.8722 -3.2878 -9.6399 C.2 1 <0> -0.1327 17 C17 -6.8050 -4.3609 -10.6959 C.3 1 <0> -0.0879 18 C18 -7.7010 -5.5076 -10.3046 C.2 1 <0> -0.1793 19 C19 -8.5945 -5.9587 -11.1498 C.2 1 <0> -0.1383 20 C20 -8.6197 -5.4437 -12.5658 C.3 1 <0> -0.0800 21 C21 -8.5669 -6.6235 -13.5386 C.3 1 <0> -0.1770 22 C22 -8.5922 -6.1085 -14.9547 C.2 1 <0> 0.4885 23 O1 -8.6472 -4.9090 -15.1662 O.co2 1 <0> -0.6992 24 O2 -8.5575 -6.8913 -15.8887 O.co2 1 <0> -0.7077 25 H1 4.9794 -0.4573 -2.2516 H 1 <0> 0.0553 26 H2 3.2582 -0.0112 -2.1689 H 1 <0> 0.0548 27 H3 4.0973 -0.5949 -0.7117 H 1 <0> 0.0536 28 H4 3.5516 -2.2339 -3.2282 H 1 <0> 0.0759 29 H5 4.3906 -2.8176 -1.7710 H 1 <0> 0.0679 30 H6 2.1511 -2.2967 -0.4570 H 1 <0> 0.1082 31 H7 0.3465 -3.0781 -1.8203 H 1 <0> 0.1089 32 H8 1.0282 -2.6714 -4.3390 H 1 <0> 0.0841 33 H9 2.6534 -3.2450 -3.8942 H 1 <0> 0.0830 34 H10 1.5022 -5.5425 -3.2539 H 1 <0> 0.1087 35 H11 -0.0722 -6.0386 -4.9863 H 1 <0> 0.1103 36 H12 -1.0903 -3.7442 -5.8067 H 1 <0> 0.0847 37 H13 0.5602 -3.0847 -5.7112 H 1 <0> 0.0818 38 H14 1.2293 -4.8790 -7.5332 H 1 <0> 0.1085 39 H15 -0.5261 -4.9285 -9.1592 H 1 <0> 0.1108 40 H16 -2.7953 -4.4882 -7.8772 H 1 <0> 0.0851 41 H17 -1.9228 -3.2371 -6.9598 H 1 <0> 0.0806 42 H18 -1.5332 -2.0132 -9.2672 H 1 <0> 0.1074 43 H19 -3.5775 -2.1520 -10.5033 H 1 <0> 0.1109 44 H20 -4.6690 -4.4948 -9.9260 H 1 <0> 0.0900 45 H21 -4.2252 -4.1699 -8.2332 H 1 <0> 0.0819 46 H22 -5.8072 -2.0801 -8.3344 H 1 <0> 0.1060 47 H23 -7.8146 -2.8114 -9.4134 H 1 <0> 0.1084 48 H24 -7.1345 -3.9518 -11.6510 H 1 <0> 0.0952 49 H25 -5.7788 -4.7166 -10.7876 H 1 <0> 0.0803 50 H26 -7.6066 -5.9575 -9.3273 H 1 <0> 0.1007 51 H27 -9.3129 -6.6997 -10.8318 H 1 <0> 0.1021 52 H28 -9.5366 -4.8778 -12.7304 H 1 <0> 0.0675 53 H29 -7.7585 -4.7966 -12.7325 H 1 <0> 0.0747 54 H30 -7.6500 -7.1893 -13.3741 H 1 <0> 0.0558 55 H31 -9.4281 -7.2706 -13.3719 H 1 <0> 0.0554 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 30 1 10 4 5 1 11 4 31 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 2 16 6 34 1 17 7 8 1 18 7 35 1 19 8 9 1 20 8 36 1 21 8 37 1 22 9 10 2 23 9 38 1 24 10 11 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 2 30 12 42 1 31 13 14 1 32 13 43 1 33 14 15 1 34 14 44 1 35 14 45 1 36 15 16 2 37 15 46 1 38 16 17 1 39 16 47 1 40 17 18 1 41 17 48 1 42 17 49 1 43 18 19 2 44 18 50 1 45 19 20 1 46 19 51 1 47 20 21 1 48 20 52 1 49 20 53 1 50 21 22 1 51 21 54 1 52 21 55 1 53 22 23 2 54 22 24 1 @MOLECULE ZINC01530353 20 20 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 3.5450 2.2709 2.7713 C.3 1 <0> 0.0852 2 C2 3.0415 2.2115 1.3278 C.3 1 <0> 0.0938 3 H1 3.8658 2.0026 0.6458 H 1 <0> 0.0944 4 C3 2.3496 3.5385 0.9446 C.3 1 <0> 0.0815 5 H2 1.9872 4.0514 1.8354 H 1 <0> 0.0932 6 C4 1.1683 3.1013 0.0467 C.3 1 <0> 0.0535 7 H3 1.2693 3.5238 -0.9530 H 1 <0> 0.0889 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2194 9 H4 1.8405 1.2514 -0.8877 H 1 <0> 0.0786 10 O1 2.0124 1.2070 1.1952 O.3 1 <0> -0.3740 11 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5440 12 O3 -0.0758 3.4898 0.6326 O.3 1 <0> -0.5453 13 O4 3.2464 4.3783 0.2148 O.3 1 <0> -0.5505 14 O5 4.2183 1.0519 3.0915 O.3 1 <0> -0.5655 15 H5 4.2356 3.1071 2.8812 H 1 <0> 0.0690 16 H6 2.6996 2.4070 3.4457 H 1 <0> 0.0587 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3955 18 H8 -0.8527 3.1873 0.1428 H 1 <0> 0.3919 19 H9 2.8634 5.2254 -0.0512 H 1 <0> 0.3908 20 H10 4.5649 1.0191 3.9937 H 1 <0> 0.3851 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC02556400 20 20 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 -0.5722 1.0854 2.4574 C.3 1 <0> 0.0877 2 C2 -0.8150 1.9604 1.2260 C.3 1 <0> 0.0940 3 H1 -0.5499 2.9974 1.4324 H 1 <0> 0.0981 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0806 5 H2 0.9962 1.8257 0.0024 H 1 <0> 0.0955 6 C4 -0.8371 1.9727 -1.1836 C.3 1 <0> 0.0571 7 H3 -0.9080 1.2247 -1.9732 H 1 <0> 0.0881 8 C5 -2.2272 2.2632 -0.5853 C.3 1 <0> 0.2124 9 H4 -2.9867 1.6902 -1.1172 H 1 <0> 0.0987 10 O1 -2.1905 1.8631 0.7948 O.3 1 <0> -0.3702 11 O2 -2.5158 3.6594 -0.6821 O.3 1 <0> -0.5640 12 O3 -0.2478 3.1738 -1.6857 O.3 1 <0> -0.5408 13 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5451 14 O5 -1.2236 1.6650 3.5896 O.3 1 <0> -0.5709 15 H5 -0.9731 0.0877 2.2789 H 1 <0> 0.0658 16 H6 0.4986 1.0177 2.6495 H 1 <0> 0.0631 17 H7 -3.3781 3.9086 -0.3224 H 1 <0> 0.3897 18 H8 -0.7211 3.5608 -2.4349 H 1 <0> 0.3907 19 H9 0.4511 -0.3871 -0.7640 H 1 <0> 0.3862 20 H10 -1.1118 1.1619 4.4078 H 1 <0> 0.3833 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC37246271 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1157 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0739 3 C2 -0.7196 1.5817 1.2732 C.3 1 <0> 0.1119 4 H2 -1.7249 1.1627 1.3168 H 1 <0> 0.0561 5 C3 0.0756 1.1327 2.5019 C.3 1 <0> -0.0023 6 H3 0.0992 0.0437 2.5416 H 1 <0> 0.0477 7 O1 1.4103 1.6355 2.4137 O.3 1 <0> -0.3321 8 C4 2.1361 1.1674 1.2752 C.3 1 <0> 0.2900 9 H4 2.1867 0.0789 1.2988 H 1 <0> 0.0295 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0584 11 H5 1.9512 1.2245 -0.8718 H 1 <0> 0.0498 12 O2 1.4037 3.0455 -0.0606 O.3 1 <0> -0.5252 13 O3 3.4592 1.7067 1.2988 O.3 1 <0> -0.7343 14 P1 4.6940 0.9689 2.0222 P.3 1 <0> 2.1284 15 O4 4.3256 0.6783 3.5169 O.2 1 <0> -1.1747 16 O5 4.9989 -0.3808 1.2875 O.3 1 <0> -1.1922 17 O6 5.9590 1.8915 1.9660 O.3 1 <0> -1.1711 18 C6 -0.5816 1.6668 3.7485 C.2 1 <0> 0.5115 19 O7 -1.6971 1.2863 4.0605 O.co2 1 <0> -0.7146 20 O8 0.0023 2.4795 4.4451 O.co2 1 <0> -0.6538 21 O9 -0.7977 3.0084 1.2485 O.3 1 <0> -0.5256 22 O10 -0.7072 1.5608 -1.1470 O.3 1 <0> -0.5477 23 H6 2.2815 3.4511 -0.0705 H 1 <0> 0.3737 24 H7 -1.2346 3.3918 2.0213 H 1 <0> 0.3659 25 H8 -0.3105 1.2861 -1.9851 H 1 <0> 0.3610 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 18 19 2 23 18 20 1 24 21 24 1 25 22 25 1 @MOLECULE ZINC04545883 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1186 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0617 3 C2 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.1087 4 H2 -1.7826 1.2670 -1.2105 H 1 <0> 0.0586 5 C3 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.0036 6 H3 -1.2105 3.5201 -0.3884 H 1 <0> 0.0540 7 O1 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3360 8 C4 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2941 9 H4 0.9003 3.5421 0.8146 H 1 <0> 0.0358 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0569 11 H5 1.9346 1.3058 0.9080 H 1 <0> 0.0494 12 O2 2.1158 1.1008 -1.1411 O.3 1 <0> -0.5347 13 O3 2.7293 3.6481 -0.1408 O.3 1 <0> -0.7388 14 P1 3.1588 5.0816 0.4529 P.3 1 <0> 2.1306 15 O4 2.2534 6.1977 -0.1707 O.2 1 <0> -1.1757 16 O5 2.9833 5.0760 2.0097 O.3 1 <0> -1.1929 17 O6 4.6579 5.3661 0.0975 O.3 1 <0> -1.1731 18 C6 -1.3567 3.6319 -2.5147 C.2 1 <0> 0.5079 19 O7 -2.5505 3.4529 -2.6857 O.co2 1 <0> -0.7169 20 O8 -0.7016 4.2208 -3.3576 O.co2 1 <0> -0.6580 21 O9 -0.1097 1.0764 -2.4090 O.3 1 <0> -0.5368 22 O10 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5498 23 H6 3.0335 1.3973 -1.2116 H 1 <0> 0.3799 24 H7 -0.5214 1.3590 -3.2371 H 1 <0> 0.3757 25 H8 -0.2724 1.2647 2.0085 H 1 <0> 0.3771 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 18 19 2 23 18 20 1 24 21 24 1 25 22 25 1 @MOLECULE ZINC12358683 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7412 0.5610 0.7960 C.2 1 <0> -0.2020 2 C2 -1.7220 0.1931 -0.0436 C.2 1 <0> -0.2021 3 C3 -2.3562 -1.1340 0.0975 C.2 1 <0> 0.5095 4 O1 -2.0880 -1.8405 1.0582 O.co2 1 <0> -0.6349 5 O2 -3.1492 -1.5253 -0.7465 O.co2 1 <0> -0.7462 6 C4 0.1222 -0.4642 1.4179 C.2 1 <0> 0.5095 7 O3 0.0348 -1.6317 1.0666 O.co2 1 <0> -0.6349 8 O4 0.9238 -0.1447 2.2837 O.co2 1 <0> -0.7461 9 H1 -0.5804 1.6066 1.0133 H 1 <0> 0.0735 10 H2 -2.0475 0.8671 -0.8222 H 1 <0> 0.0736 @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 5 1 8 6 7 2 9 6 8 1 @MOLECULE ZINC25722529 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1210 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0703 3 C2 -0.7196 1.5817 1.2732 C.3 1 <0> 0.1121 4 H2 -0.7782 2.6700 1.2549 H 1 <0> 0.0673 5 C3 0.0756 1.1327 2.5019 C.3 1 <0> 0.0010 6 H3 0.0992 0.0437 2.5416 H 1 <0> 0.0520 7 O1 1.4103 1.6355 2.4137 O.3 1 <0> -0.3380 8 C4 2.1361 1.1674 1.2752 C.3 1 <0> 0.2881 9 H4 2.1867 0.0789 1.2988 H 1 <0> 0.0362 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0550 11 H5 1.9512 1.2245 -0.8718 H 1 <0> 0.0618 12 O2 1.4037 3.0455 -0.0606 O.3 1 <0> -0.5487 13 O3 3.4592 1.7067 1.2988 O.3 1 <0> -0.7342 14 P1 4.6940 0.9689 2.0222 P.3 1 <0> 2.1259 15 O4 4.3256 0.6783 3.5169 O.2 1 <0> -1.1731 16 O5 4.9989 -0.3808 1.2875 O.3 1 <0> -1.1904 17 O6 5.9590 1.8915 1.9660 O.3 1 <0> -1.1696 18 C6 -0.5816 1.6668 3.7485 C.2 1 <0> 0.5126 19 O7 -1.6971 1.2863 4.0605 O.co2 1 <0> -0.7092 20 O8 0.0023 2.4795 4.4451 O.co2 1 <0> -0.6546 21 O9 -2.0381 1.0335 1.3296 O.3 1 <0> -0.5704 22 O10 -0.7072 1.5608 -1.1470 O.3 1 <0> -0.5489 23 H6 2.2815 3.4511 -0.0705 H 1 <0> 0.3844 24 H7 -2.5445 1.3062 2.1069 H 1 <0> 0.3878 25 H8 -0.3105 1.2861 -1.9851 H 1 <0> 0.3617 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 18 19 2 23 18 20 1 24 21 24 1 25 22 25 1 @MOLECULE ZINC04545882 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1234 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0599 3 C2 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.1100 4 H2 -0.2594 1.2004 -2.1312 H 1 <0> 0.0707 5 C3 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.0045 6 H3 -1.2105 3.5201 -0.3884 H 1 <0> 0.0584 7 O1 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3422 8 C4 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2921 9 H4 0.9003 3.5421 0.8146 H 1 <0> 0.0422 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0520 11 H5 1.9346 1.3058 0.9080 H 1 <0> 0.0611 12 O2 2.1158 1.1008 -1.1411 O.3 1 <0> -0.5577 13 O3 2.7293 3.6481 -0.1408 O.3 1 <0> -0.7387 14 P1 3.1588 5.0816 0.4529 P.3 1 <0> 2.1283 15 O4 2.2534 6.1977 -0.1707 O.2 1 <0> -1.1744 16 O5 2.9833 5.0760 2.0097 O.3 1 <0> -1.1912 17 O6 4.6579 5.3661 0.0975 O.3 1 <0> -1.1717 18 C6 -1.3567 3.6319 -2.5147 C.2 1 <0> 0.5088 19 O7 -2.5505 3.4529 -2.6857 O.co2 1 <0> -0.7115 20 O8 -0.7016 4.2208 -3.3576 O.co2 1 <0> -0.6589 21 O9 -2.1054 1.1637 -1.2027 O.3 1 <0> -0.5688 22 O10 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5402 23 H6 3.0335 1.3973 -1.2116 H 1 <0> 0.3899 24 H7 -2.6290 1.4512 -1.9632 H 1 <0> 0.3869 25 H8 -0.2724 1.2647 2.0085 H 1 <0> 0.3672 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 18 19 2 23 18 20 1 24 21 24 1 25 22 25 1 @MOLECULE ZINC00039798 21 21 0 0 0 SMALL USER_CHARGES 2-[(3-chlorobenzoyl)amino]acetic acid @ATOM 1 C1 -3.6306 -1.2290 0.0122 C.ar 1 <0> -0.1132 2 C2 -2.4420 -0.5282 0.0050 C.ar 1 <0> -0.0809 3 C3 -2.4575 0.8672 0.0184 C.ar 1 <0> -0.1112 4 C4 -3.6773 1.5457 0.0279 C.ar 1 <0> -0.0551 5 C5 -4.8598 0.8330 0.0297 C.ar 1 <0> -0.0455 6 C6 -4.8366 -0.5517 0.0216 C.ar 1 <0> -0.0925 7 Cl1 -6.3783 1.6742 0.0414 Cl 1 <0> -0.0696 8 C7 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5464 9 O1 -1.2038 2.8392 0.0232 O.2 1 <0> -0.5484 10 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6956 11 C8 1.2475 1.7155 -0.0006 C.3 1 <0> 0.0747 12 C9 2.4061 0.7519 -0.0169 C.2 1 <0> 0.4598 13 O2 2.2015 -0.4389 -0.0213 O.co2 1 <0> -0.6362 14 H1 -3.6194 -2.3089 0.0056 H 1 <0> 0.1393 15 H2 -1.5013 -1.0586 -0.0072 H 1 <0> 0.1397 16 H3 -3.6961 2.6255 0.0342 H 1 <0> 0.1465 17 H4 -5.7641 -1.1050 0.0223 H 1 <0> 0.1359 18 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4074 19 H6 1.2883 2.3477 -0.8877 H 1 <0> 0.0765 20 H7 1.3053 2.3381 0.8922 H 1 <0> 0.0766 21 O3 3.6654 1.2165 -0.0264 O.co2 1 <0> -0.7543 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 8 9 2 14 8 10 am 15 10 11 1 16 10 18 1 17 11 12 1 18 11 19 1 19 11 20 1 20 12 13 2 21 12 21 1 @MOLECULE ZINC00087959 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3738 0.0096 C.ar 1 <0> -0.1277 2 C2 1.1719 2.0893 0.0021 C.ar 1 <0> -0.1038 3 C3 2.3847 1.4358 -0.0135 C.ar 1 <0> -0.1169 4 C4 2.4243 0.0450 -0.0213 C.ar 1 <0> 0.0729 5 C5 1.2206 -0.6766 -0.0133 C.ar 1 <0> -0.0668 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0831 7 C7 1.6051 -2.1018 -0.0248 C.2 1 <0> -0.2972 8 C8 2.9834 -2.1277 -0.0386 C.2 1 <0> 0.1581 9 N1 3.4594 -0.8679 -0.0365 N.pl3 1 <0> -0.5706 10 H1 4.4007 -0.6341 -0.0451 H 1 <0> 0.4226 11 C9 0.7327 -3.2188 -0.0217 C.2 1 <0> 0.4093 12 O1 1.1877 -4.3443 -0.0323 O.2 1 <0> -0.4888 13 H2 -0.9603 1.8987 0.0259 H 1 <0> 0.1285 14 H3 1.1462 3.1689 0.0082 H 1 <0> 0.1296 15 H4 3.3040 2.0027 -0.0199 H 1 <0> 0.1235 16 H5 -0.9242 -0.5594 0.0075 H 1 <0> 0.1283 17 H6 3.5890 -3.0218 -0.0494 H 1 <0> 0.1877 18 H7 -0.3367 -3.0687 -0.0099 H 1 <0> 0.0942 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 17 1 17 9 10 1 18 11 12 2 19 11 18 1 @MOLECULE ZINC03874778 55 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1537 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1265 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1202 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1185 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1452 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> 0.1319 7 H1 0.4580 -4.4283 -2.4352 H 1 <0> 0.1126 8 C7 2.0707 -4.5378 -3.8285 C.2 1 <0> -0.1586 9 C8 3.1139 -5.3721 -3.8127 C.2 1 <0> -0.1161 10 C9 3.6907 -5.8444 -5.0693 C.2 1 <0> -0.0144 11 C10 4.7370 -6.6891 -5.1749 C.2 1 <0> -0.2043 12 C11 5.0796 -6.9729 -6.5040 C.2 1 <0> 0.3890 13 O1 5.9810 -7.7030 -6.8645 O.2 1 <0> -0.4469 14 C12 4.1365 -6.2172 -7.4138 C.3 1 <0> -0.1823 15 C13 3.2019 -5.4661 -6.4475 C.3 1 <0> -0.1008 16 C14 5.4626 -7.2673 -3.9873 C.3 1 <0> -0.0679 17 C15 4.8827 -8.6438 -3.6560 C.3 1 <0> -0.1107 18 C16 5.6194 -9.2308 -2.4503 C.3 1 <0> -0.1173 19 C17 5.0395 -10.6073 -2.1190 C.3 1 <0> -0.1201 20 C18 5.7761 -11.1943 -0.9132 C.3 1 <0> -0.0928 21 C19 5.1963 -12.5709 -0.5820 C.3 1 <0> -0.1839 22 C20 5.9218 -13.1490 0.6057 C.2 1 <0> 0.4876 23 O2 6.8195 -12.5184 1.1378 O.co2 1 <0> -0.7001 24 O3 5.6112 -14.2472 1.0344 O.co2 1 <0> -0.7103 25 O4 2.2655 -4.5223 -1.4388 O.3 1 <0> -0.5531 26 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0530 27 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0523 28 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 29 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0620 30 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0607 31 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0593 32 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.0602 33 H9 1.2661 -2.3884 -0.3821 H 1 <0> 0.0707 34 H10 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0622 35 H11 0.9279 -2.1597 -3.4071 H 1 <0> 0.0726 36 H12 2.4777 -2.1435 -2.5317 H 1 <0> 0.0676 37 H13 1.6537 -4.2124 -4.7701 H 1 <0> 0.1220 38 H14 3.5310 -5.6974 -2.8711 H 1 <0> 0.1366 39 H15 4.6894 -5.5156 -8.0385 H 1 <0> 0.1045 40 H16 3.5644 -6.9101 -8.0307 H 1 <0> 0.1047 41 H17 2.1700 -5.7888 -6.5863 H 1 <0> 0.0928 42 H18 3.2879 -4.3901 -6.5989 H 1 <0> 0.0914 43 H19 6.5224 -7.3663 -4.2220 H 1 <0> 0.0752 44 H20 5.3406 -6.6057 -3.1297 H 1 <0> 0.0724 45 H21 3.8229 -8.5448 -3.4214 H 1 <0> 0.0599 46 H22 5.0047 -9.3054 -4.5136 H 1 <0> 0.0607 47 H23 6.6792 -9.3298 -2.6849 H 1 <0> 0.0613 48 H24 5.4974 -8.5692 -1.5927 H 1 <0> 0.0610 49 H25 3.9797 -10.5083 -1.8843 H 1 <0> 0.0539 50 H26 5.1615 -11.2689 -2.9766 H 1 <0> 0.0539 51 H27 6.8359 -11.2933 -1.1479 H 1 <0> 0.0573 52 H28 5.6542 -10.5327 -0.0556 H 1 <0> 0.0573 53 H29 4.1365 -12.4718 -0.3473 H 1 <0> 0.0538 54 H30 5.3182 -13.2325 -1.4396 H 1 <0> 0.0539 55 H31 3.1852 -4.2243 -1.4604 H 1 <0> 0.3763 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 25 1 20 8 9 2 21 8 37 1 22 9 10 1 23 9 38 1 24 10 15 1 25 10 11 2 26 11 12 1 27 11 16 1 28 12 13 2 29 12 14 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 41 1 34 15 42 1 35 16 17 1 36 16 43 1 37 16 44 1 38 17 18 1 39 17 45 1 40 17 46 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 24 1 55 25 55 1 @MOLECULE ZINC04474603 51 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3299 1.0201 -0.8333 C.3 1 <0> -0.1472 2 C2 2.0803 -0.4696 -1.0769 C.3 1 <0> -0.1072 3 C3 0.6976 -0.8320 -0.5996 C.2 1 <0> -0.1637 4 C4 -0.1277 -1.4606 -1.3996 C.2 1 <0> -0.1495 5 C5 0.3546 -1.9636 -2.7358 C.3 1 <0> -0.0832 6 C6 0.0362 -3.4309 -2.8650 C.2 1 <0> -0.1581 7 C7 -0.6077 -3.8712 -3.9174 C.2 1 <0> -0.1456 8 C8 -0.8888 -2.9437 -5.0714 C.3 1 <0> -0.0834 9 C9 -0.3802 -3.5620 -6.3482 C.2 1 <0> -0.1605 10 C10 -1.1789 -3.6868 -7.3790 C.2 1 <0> -0.1424 11 C11 -2.5492 -3.0603 -7.3507 C.3 1 <0> -0.0846 12 C12 -2.7325 -2.1976 -8.5726 C.2 1 <0> -0.1648 13 C13 -3.7708 -2.3768 -9.3511 C.2 1 <0> -0.1398 14 C14 -4.8630 -3.3314 -8.9427 C.3 1 <0> -0.0871 15 C15 -6.1957 -2.6319 -9.0183 C.2 1 <0> -0.1716 16 C16 -7.1549 -3.1282 -9.7597 C.2 1 <0> -0.1368 17 C17 -6.8743 -4.2924 -10.6747 C.3 1 <0> -0.1087 18 C18 -7.7596 -5.4762 -10.2799 C.3 1 <0> -0.0876 19 C19 -7.4748 -6.6581 -11.2088 C.3 1 <0> -0.1843 20 C20 -8.3467 -7.8241 -10.8200 C.2 1 <0> 0.4875 21 O1 -9.1240 -7.7194 -9.8865 O.co2 1 <0> -0.6995 22 O2 -8.2750 -8.8720 -11.4390 O.co2 1 <0> -0.7094 23 H1 3.3300 1.2822 -1.1785 H 1 <0> 0.0550 24 H2 1.5915 1.6064 -1.3803 H 1 <0> 0.0547 25 H3 2.2459 1.2330 0.2324 H 1 <0> 0.0535 26 H4 2.1643 -0.6826 -2.1426 H 1 <0> 0.0759 27 H5 2.8187 -1.0559 -0.5300 H 1 <0> 0.0676 28 H6 0.3870 -0.5734 0.4019 H 1 <0> 0.1081 29 H7 -1.1536 -1.6185 -1.1014 H 1 <0> 0.1092 30 H8 -0.1438 -1.4121 -3.5330 H 1 <0> 0.0840 31 H9 1.4321 -1.8175 -2.8117 H 1 <0> 0.0825 32 H10 0.3390 -4.1194 -2.0899 H 1 <0> 0.1087 33 H11 -0.9371 -4.8990 -3.9579 H 1 <0> 0.1111 34 H12 -1.9632 -2.7779 -5.1508 H 1 <0> 0.0852 35 H13 -0.3856 -1.9916 -4.9032 H 1 <0> 0.0812 36 H14 0.6427 -3.9023 -6.4133 H 1 <0> 0.1081 37 H15 -0.8554 -4.2387 -8.2491 H 1 <0> 0.1105 38 H16 -3.3069 -3.8439 -7.3421 H 1 <0> 0.0872 39 H17 -2.6502 -2.4476 -6.4549 H 1 <0> 0.0808 40 H18 -2.0079 -1.4317 -8.8066 H 1 <0> 0.1062 41 H19 -3.8440 -1.8403 -10.2856 H 1 <0> 0.1083 42 H20 -4.8649 -4.1901 -9.6141 H 1 <0> 0.0911 43 H21 -4.6873 -3.6690 -7.9214 H 1 <0> 0.0829 44 H22 -6.3600 -1.7214 -8.4612 H 1 <0> 0.1040 45 H23 -8.1467 -2.7031 -9.7153 H 1 <0> 0.1076 46 H24 -7.0891 -4.0054 -11.7040 H 1 <0> 0.0661 47 H25 -5.8260 -4.5780 -10.5882 H 1 <0> 0.0718 48 H26 -7.5449 -5.7631 -9.2505 H 1 <0> 0.0586 49 H27 -8.8080 -5.1906 -10.3663 H 1 <0> 0.0584 50 H28 -7.6895 -6.3711 -12.2382 H 1 <0> 0.0548 51 H29 -6.4264 -6.9436 -11.1224 H 1 <0> 0.0544 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 2 9 3 28 1 10 4 5 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 2 16 6 32 1 17 7 8 1 18 7 33 1 19 8 9 1 20 8 34 1 21 8 35 1 22 9 10 2 23 9 36 1 24 10 11 1 25 10 37 1 26 11 12 1 27 11 38 1 28 11 39 1 29 12 13 2 30 12 40 1 31 13 14 1 32 13 41 1 33 14 15 1 34 14 42 1 35 14 43 1 36 15 16 2 37 15 44 1 38 16 17 1 39 16 45 1 40 17 18 1 41 17 46 1 42 17 47 1 43 18 19 1 44 18 48 1 45 18 49 1 46 19 20 1 47 19 50 1 48 19 51 1 49 20 21 2 50 20 22 1 @MOLECULE ZINC03874745 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2443 0.7622 0.4362 C.3 1 <0> -0.2101 2 C2 -0.0181 -0.0039 0.0111 C.2 1 <0> 0.3636 3 O1 0.9582 -0.0231 0.7216 O.2 1 <0> -0.4541 4 C3 -0.0103 -0.7458 -1.3005 C.3 1 <0> -0.1354 5 H1 -0.6013 -0.2129 -2.0454 H 1 <0> 0.1007 6 C4 1.4381 -0.9531 -1.8006 C.3 1 <0> -0.1185 7 C5 1.4905 -2.3605 -2.4243 C.3 1 <0> -0.1228 8 C6 0.0522 -2.9362 -2.3201 C.3 1 <0> -0.0714 9 H2 0.0594 -4.0136 -2.1552 H 1 <0> 0.0832 10 C7 -0.5372 -2.1811 -1.1153 C.3 1 <0> -0.0361 11 C8 -2.0447 -2.2418 -1.0483 C.3 1 <0> -0.1119 12 C9 -2.6721 -1.7815 -2.3624 C.3 1 <0> -0.1211 13 C10 -2.1776 -2.6994 -3.4884 C.3 1 <0> -0.0685 14 H3 -2.4376 -3.7331 -3.2606 H 1 <0> 0.0749 15 C11 -0.6568 -2.5721 -3.6285 C.3 1 <0> -0.0756 16 H4 -0.4198 -1.5415 -3.8925 H 1 <0> 0.0777 17 C12 -0.1354 -3.4999 -4.7321 C.3 1 <0> -0.1147 18 C13 -0.7149 -3.0626 -6.0783 C.3 1 <0> -0.0975 19 C14 -2.2287 -3.0403 -5.9684 C.2 1 <0> -0.0230 20 C15 -2.9300 -3.6604 -6.9167 C.2 1 <0> -0.2433 21 C16 -4.3961 -3.6544 -6.8661 C.2 1 <0> 0.3882 22 O2 -5.0589 -4.4874 -7.4483 O.2 1 <0> -0.4581 23 C17 -5.0391 -2.5522 -6.0473 C.3 1 <0> -0.1663 24 C18 -4.3491 -2.5335 -4.6838 C.3 1 <0> -0.1074 25 C19 -2.8654 -2.2681 -4.7909 C.3 1 <0> -0.0226 26 C20 -2.6319 -0.7667 -4.9707 C.3 1 <0> -0.1474 27 C21 0.0387 -2.7670 0.1755 C.3 1 <0> -0.1497 28 H5 -1.1798 1.7855 0.0664 H 1 <0> 0.0958 29 H6 -2.1328 0.2828 0.0253 H 1 <0> 0.0868 30 H7 -1.3073 0.7724 1.5243 H 1 <0> 0.0842 31 H8 1.6849 -0.2024 -2.5515 H 1 <0> 0.0646 32 H9 2.1346 -0.8888 -0.9647 H 1 <0> 0.0797 33 H10 1.7933 -2.2959 -3.4695 H 1 <0> 0.0696 34 H11 2.1870 -2.9899 -1.8704 H 1 <0> 0.0646 35 H12 -2.3526 -3.2674 -0.8448 H 1 <0> 0.0686 36 H13 -2.3931 -1.5978 -0.2408 H 1 <0> 0.0660 37 H14 -3.7580 -1.8426 -2.2907 H 1 <0> 0.0705 38 H15 -2.3737 -0.7539 -2.5703 H 1 <0> 0.0727 39 H16 0.9525 -3.4450 -4.7694 H 1 <0> 0.0732 40 H17 -0.4410 -4.5245 -4.5202 H 1 <0> 0.0658 41 H18 -0.3513 -2.0655 -6.3269 H 1 <0> 0.0837 42 H19 -0.4145 -3.7683 -6.8528 H 1 <0> 0.0767 43 H20 -2.4193 -4.1668 -7.7224 H 1 <0> 0.1335 44 H21 -4.9016 -1.5924 -6.5453 H 1 <0> 0.0995 45 H22 -6.1024 -2.7563 -5.9216 H 1 <0> 0.0924 46 H23 -4.7727 -1.7294 -4.0821 H 1 <0> 0.0801 47 H24 -4.5287 -3.4841 -4.1815 H 1 <0> 0.0713 48 H25 -1.5613 -0.5696 -5.0260 H 1 <0> 0.0637 49 H26 -3.1110 -0.4322 -5.8909 H 1 <0> 0.0577 50 H27 -3.0571 -0.2288 -4.1234 H 1 <0> 0.0712 51 H28 -0.3534 -2.2167 1.0309 H 1 <0> 0.0525 52 H29 -0.2459 -3.8160 0.2569 H 1 <0> 0.0590 53 H30 1.1255 -2.6856 0.1583 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC03874744 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2072 0.8127 0.4021 C.3 1 <0> -0.2290 2 C2 0.0052 -0.0035 0.0023 C.2 1 <0> 0.3583 3 O1 -0.9188 -0.1333 0.7690 O.2 1 <0> -0.4265 4 C3 -0.0439 -0.6580 -1.3543 C.3 1 <0> -0.1349 5 H1 0.5425 -0.0886 -2.0755 H 1 <0> 0.0978 6 C4 -1.5059 -0.8052 -1.8357 C.3 1 <0> -0.1104 7 C5 -1.9539 -2.2279 -1.4513 C.3 1 <0> -0.1220 8 C6 -0.7553 -2.8748 -0.7057 C.3 1 <0> -0.0715 9 H2 -0.6857 -3.9443 -0.9046 H 1 <0> 0.0745 10 C7 0.4580 -2.1118 -1.2739 C.3 1 <0> -0.0386 11 C8 1.7033 -2.2501 -0.4308 C.3 1 <0> -0.1106 12 C9 1.4281 -1.8703 1.0225 C.3 1 <0> -0.1802 13 C10 0.3378 -2.7998 1.5728 C.3 1 <0> -0.0603 14 H3 0.6602 -3.8373 1.4837 H 1 <0> 0.0647 15 C11 -0.9680 -2.5924 0.7850 C.3 1 <0> -0.1471 16 H4 -1.2934 -1.5601 0.9138 H 1 <0> 0.1592 17 C12 -2.0687 -3.5278 1.2993 C.3 1 <0> -0.1079 18 C13 -2.4061 -3.1667 2.7467 C.3 1 <0> -0.0967 19 C14 -1.1305 -3.2206 3.5678 C.2 1 <0> -0.0161 20 C15 -1.1545 -3.9080 4.7091 C.2 1 <0> -0.2517 21 C16 0.0468 -3.9778 5.5481 C.2 1 <0> 0.3898 22 O2 0.2075 -4.8635 6.3616 O.2 1 <0> -0.4608 23 C17 1.0772 -2.8843 5.3442 C.3 1 <0> -0.1655 24 C18 1.3466 -2.7837 3.8434 C.3 1 <0> -0.1073 25 C19 0.1173 -2.4517 3.0513 C.3 1 <0> -0.0219 26 C20 -0.1450 -0.9474 3.1458 C.3 1 <0> -0.1526 27 C21 0.7579 -2.6206 -2.6854 C.3 1 <0> -0.1431 28 H5 1.9010 0.1869 0.9634 H 1 <0> 0.1139 29 H6 1.7021 1.1926 -0.4917 H 1 <0> 0.0856 30 H7 0.8879 1.6492 1.0239 H 1 <0> 0.0882 31 H8 -2.1381 -0.0680 -1.3407 H 1 <0> 0.0699 32 H9 -1.5578 -0.6766 -2.9168 H 1 <0> 0.0694 33 H10 -2.8229 -2.1823 -0.7948 H 1 <0> 0.0702 34 H11 -2.1908 -2.8010 -2.3477 H 1 <0> 0.0614 35 H12 2.0496 -3.2828 -0.4712 H 1 <0> 0.0685 36 H13 2.4798 -1.5976 -0.8301 H 1 <0> 0.0667 37 H14 2.3389 -1.9866 1.6099 H 1 <0> 0.0716 38 H15 1.0868 -0.8363 1.0722 H 1 <0> 0.1130 39 H16 -2.9588 -3.4169 0.6799 H 1 <0> 0.0690 40 H17 -1.7199 -4.5594 1.2537 H 1 <0> 0.0565 41 H18 -2.8239 -2.1607 2.7852 H 1 <0> 0.0855 42 H19 -3.1274 -3.8810 3.1436 H 1 <0> 0.0738 43 H20 -2.0580 -4.4139 5.0160 H 1 <0> 0.1326 44 H21 0.6890 -1.9357 5.7153 H 1 <0> 0.0995 45 H22 1.9974 -3.1398 5.8695 H 1 <0> 0.0917 46 H23 2.0645 -1.9834 3.6640 H 1 <0> 0.0775 47 H24 1.7712 -3.7251 3.4947 H 1 <0> 0.0683 48 H25 -1.0795 -0.7088 2.6380 H 1 <0> 0.0872 49 H26 -0.2163 -0.6561 4.1938 H 1 <0> 0.0510 50 H27 0.6741 -0.4053 2.6731 H 1 <0> 0.0628 51 H28 1.5425 -2.0102 -3.1325 H 1 <0> 0.0571 52 H29 1.0889 -3.6579 -2.6350 H 1 <0> 0.0586 53 H30 -0.1439 -2.5561 -3.2941 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC03875374 27 27 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 2.3235 1.1647 3.5879 C.3 1 <0> 0.1450 2 C2 1.5056 1.6604 2.3936 C.3 1 <0> 0.1059 3 H1 1.4912 2.7503 2.3902 H 1 <0> 0.0767 4 C3 0.0732 1.1309 2.5008 C.3 1 <0> 0.0887 5 H2 0.0897 0.0420 2.5451 H 1 <0> 0.0781 6 C4 -0.7226 1.5812 1.2718 C.3 1 <0> 0.0851 7 H3 -0.7814 2.6694 1.2541 H 1 <0> 0.0754 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0590 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0808 10 C6 1.4231 1.6170 -0.0028 C.3 1 <0> 0.2331 11 H5 1.4074 2.7063 -0.0377 H 1 <0> 0.0593 12 O1 2.0973 1.1878 1.1818 O.3 1 <0> -0.3686 13 O2 2.1089 1.1133 -1.1509 O.3 1 <0> -0.5535 14 O3 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5633 15 O4 -2.0400 1.0303 1.3271 O.3 1 <0> -0.5576 16 O5 -0.5403 1.6490 3.6829 O.3 1 <0> -0.5393 17 O6 3.6260 1.7511 3.5496 O.3 1 <0> -0.7543 18 P1 4.7557 1.4511 4.6568 P.3 1 <0> 2.1342 19 O7 4.2189 1.7506 6.0030 O.2 1 <0> -1.1653 20 H6 1.8238 1.4497 4.5138 H 1 <0> 0.0667 21 H7 2.4122 0.0793 3.5421 H 1 <0> 0.0426 22 H8 3.0265 1.4099 -1.2224 H 1 <0> 0.3974 23 H9 -0.3088 1.2854 -1.9854 H 1 <0> 0.3889 24 H10 -2.5982 1.2696 0.5747 H 1 <0> 0.3843 25 H11 -1.4516 1.3539 3.8147 H 1 <0> 0.3809 26 O8 5.1821 -0.0997 4.5819 O.3 1 <0> -1.2001 27 O9 6.0430 2.3758 4.3743 O.3 1 <0> -1.1802 @BOND 1 1 2 1 2 1 17 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 25 1 24 17 18 1 25 18 19 2 26 18 26 1 27 18 27 1 @MOLECULE ZINC03874743 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1240 0.7786 0.4180 C.3 1 <0> -0.2082 2 C2 0.0798 -0.0091 -0.0309 C.2 1 <0> 0.3653 3 O1 1.0762 -0.0301 0.6511 O.2 1 <0> -0.4552 4 C3 0.0402 -0.7693 -1.3283 C.3 1 <0> -0.1404 5 H1 -0.5355 -0.2390 -2.0778 H 1 <0> 0.0984 6 C4 1.4789 -1.0490 -1.8335 C.3 1 <0> -0.1217 7 C5 1.5481 -2.5731 -2.1397 C.3 1 <0> -0.1168 8 C6 0.0608 -2.9418 -2.2804 C.3 1 <0> -0.0694 9 H2 -0.3083 -2.4930 -3.2201 H 1 <0> 0.0733 10 C7 -0.5577 -2.1727 -1.0959 C.3 1 <0> -0.0400 11 C8 -2.0644 -2.2318 -1.1147 C.3 1 <0> -0.1095 12 C9 -2.5477 -3.4871 -1.8663 C.3 1 <0> -0.1084 13 C10 -1.6007 -4.6342 -1.5496 C.3 1 <0> -0.0714 14 H3 -1.4080 -4.6243 -0.4636 H 1 <0> 0.0757 15 C11 -0.2756 -4.3989 -2.2873 C.3 1 <0> -0.0750 16 H4 -0.4182 -4.6558 -3.3534 H 1 <0> 0.0692 17 C12 0.7904 -5.3507 -1.7726 C.3 1 <0> -0.1075 18 C13 0.3408 -6.7853 -2.1199 C.3 1 <0> -0.0987 19 C14 -1.0342 -6.9979 -1.5086 C.2 1 <0> -0.0216 20 C15 -1.2038 -8.0356 -0.6963 C.2 1 <0> -0.2430 21 C16 -2.4962 -8.2374 -0.0318 C.2 1 <0> 0.3899 22 O2 -2.8567 -9.3174 0.3819 O.2 1 <0> -0.4554 23 C17 -3.3386 -6.9872 0.1492 C.3 1 <0> -0.1681 24 C18 -3.4616 -6.3063 -1.2094 C.3 1 <0> -0.1081 25 C19 -2.1281 -6.0241 -1.8620 C.3 1 <0> -0.0232 26 C20 -2.3758 -6.1373 -3.3660 C.3 1 <0> -0.1497 27 C21 -0.0211 -2.6690 0.2489 C.3 1 <0> -0.1534 28 H5 -1.0579 1.7953 0.0309 H 1 <0> 0.0954 29 H6 -2.0299 0.3043 0.0405 H 1 <0> 0.0850 30 H7 -1.1549 0.8058 1.5072 H 1 <0> 0.0838 31 H8 1.6704 -0.4822 -2.7427 H 1 <0> 0.0667 32 H9 2.2029 -0.7911 -1.0636 H 1 <0> 0.0809 33 H10 2.0675 -2.7406 -3.0861 H 1 <0> 0.0648 34 H11 2.0309 -3.1173 -1.3401 H 1 <0> 0.0747 35 H12 -2.4472 -2.2565 -0.0888 H 1 <0> 0.0660 36 H13 -2.4643 -1.3411 -1.6106 H 1 <0> 0.0671 37 H14 -3.5618 -3.7309 -1.5499 H 1 <0> 0.0703 38 H15 -2.5431 -3.2879 -2.9412 H 1 <0> 0.0664 39 H16 1.7405 -5.1437 -2.2623 H 1 <0> 0.0739 40 H17 0.8949 -5.2566 -0.6952 H 1 <0> 0.0684 41 H18 0.3033 -6.9090 -3.1974 H 1 <0> 0.0838 42 H19 1.0458 -7.4966 -1.6892 H 1 <0> 0.0768 43 H20 -0.3906 -8.7288 -0.5250 H 1 <0> 0.1344 44 H21 -4.3271 -7.2593 0.5207 H 1 <0> 0.0917 45 H22 -2.8523 -6.3160 0.8590 H 1 <0> 0.0979 46 H23 -4.0354 -6.9562 -1.8758 H 1 <0> 0.0706 47 H24 -4.0056 -5.3722 -1.0899 H 1 <0> 0.0853 48 H25 -1.4413 -5.9703 -3.9017 H 1 <0> 0.0640 49 H26 -2.7546 -7.1327 -3.5979 H 1 <0> 0.0568 50 H27 -3.1081 -5.3897 -3.6709 H 1 <0> 0.0657 51 H28 -0.4298 -2.0555 1.0519 H 1 <0> 0.0516 52 H29 -0.3180 -3.7072 0.3978 H 1 <0> 0.0640 53 H30 1.0665 -2.5977 0.2548 H 1 <0> 0.0669 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC03875375 27 27 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -1.4332 -0.5337 -0.0158 C.3 1 <0> 0.1452 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0975 3 H1 0.5305 -0.3556 -0.8842 H 1 <0> 0.0825 4 C3 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0926 5 H2 0.1664 -0.1941 2.1430 H 1 <0> 0.0721 6 C4 2.1334 0.0727 1.2986 C.3 1 <0> 0.0856 7 H3 2.6999 -0.2842 0.4385 H 1 <0> 0.0822 8 C5 2.0458 1.6014 1.2560 C.3 1 <0> 0.0601 9 H4 1.5232 1.9612 2.1423 H 1 <0> 0.0856 10 C6 1.2791 2.0260 0.0007 C.3 1 <0> 0.2222 11 H5 1.1765 3.1110 -0.0129 H 1 <0> 0.0982 12 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3600 13 O2 1.9937 1.6000 -1.1611 O.3 1 <0> -0.5742 14 O3 3.3630 2.1544 1.2209 O.3 1 <0> -0.5555 15 O4 2.7834 -0.3354 2.5040 O.3 1 <0> -0.5643 16 O5 0.7892 -1.9370 1.2235 O.3 1 <0> -0.5399 17 O6 -2.0645 -0.1576 -1.2414 O.3 1 <0> -0.7542 18 P1 -3.5845 -0.5482 -1.6007 P.3 1 <0> 2.1349 19 O7 -4.4830 -0.0761 -0.5236 O.2 1 <0> -1.1660 20 H6 -1.4205 -1.6204 0.0677 H 1 <0> 0.0630 21 H7 -1.9869 -0.1113 0.8227 H 1 <0> 0.0406 22 H8 1.5644 1.8350 -1.9951 H 1 <0> 0.3918 23 H9 3.3832 3.1208 1.1928 H 1 <0> 0.3799 24 H10 3.6861 -0.0014 2.5966 H 1 <0> 0.3824 25 H11 1.2313 -2.3269 1.9901 H 1 <0> 0.3792 26 O8 -4.0028 0.1466 -2.9915 O.3 1 <0> -1.1808 27 O9 -3.7089 -2.1473 -1.7410 O.3 1 <0> -1.2009 @BOND 1 1 2 1 2 1 17 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 25 1 24 17 18 1 25 18 19 2 26 18 26 1 27 18 27 1 @MOLECULE ZINC03874742 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0001 1.5046 0.0134 C.3 1 <0> -0.2076 2 C2 0.0119 -0.0023 0.0034 C.2 1 <0> 0.3621 3 O1 0.0247 -0.6129 1.0452 O.2 1 <0> -0.4470 4 C3 0.0081 -0.7441 -1.3012 C.3 1 <0> -0.1415 5 H1 0.5700 -0.2030 -2.0585 H 1 <0> 0.0976 6 C4 -1.4544 -0.9649 -1.7755 C.3 1 <0> -0.1084 7 C5 -1.7688 -2.4695 -1.5467 C.3 1 <0> -0.1211 8 C6 -0.6594 -2.9021 -0.5690 C.3 1 <0> -0.0773 9 H2 -0.8959 -2.4771 0.4211 H 1 <0> 0.0870 10 C7 0.5640 -2.1724 -1.1586 C.3 1 <0> -0.0366 11 C8 1.8002 -2.3406 -0.3191 C.3 1 <0> -0.1013 12 C9 1.6931 -3.6049 0.5586 C.3 1 <0> -0.1060 13 C10 1.0316 -4.6989 -0.2642 C.3 1 <0> -0.0682 14 H3 1.4910 -4.6908 -1.2672 H 1 <0> 0.0733 15 C11 -0.4612 -4.3763 -0.4049 C.3 1 <0> -0.0743 16 H4 -0.9636 -4.6251 0.5485 H 1 <0> 0.0661 17 C12 -1.1000 -5.2736 -1.4515 C.3 1 <0> -0.1068 18 C13 -1.0042 -6.7269 -0.9413 C.3 1 <0> -0.0991 19 C14 0.4636 -7.0234 -0.6795 C.2 1 <0> -0.0193 20 C15 1.0124 -8.0687 -1.2875 C.2 1 <0> -0.2447 21 C16 2.4435 -8.3452 -1.1172 C.2 1 <0> 0.3904 22 O2 2.9220 -9.4425 -1.3039 O.2 1 <0> -0.4567 23 C17 3.3008 -7.1517 -0.7358 C.3 1 <0> -0.1675 24 C18 2.6606 -6.4822 0.4756 C.3 1 <0> -0.1081 25 C19 1.2118 -6.1133 0.2605 C.3 1 <0> -0.0239 26 C20 0.5508 -6.2261 1.6337 C.3 1 <0> -0.1497 27 C21 0.8533 -2.6615 -2.5893 C.3 1 <0> -0.1504 28 H5 1.0246 1.8762 0.0080 H 1 <0> 0.0951 29 H6 -0.5236 1.8696 -0.8703 H 1 <0> 0.0839 30 H7 -0.5101 1.8580 0.9096 H 1 <0> 0.0840 31 H8 -2.1311 -0.3491 -1.1861 H 1 <0> 0.0652 32 H9 -1.5423 -0.7212 -2.8327 H 1 <0> 0.0750 33 H10 -2.7477 -2.5780 -1.0712 H 1 <0> 0.0631 34 H11 -1.7377 -3.0294 -2.4727 H 1 <0> 0.0764 35 H12 2.6704 -2.4610 -0.9860 H 1 <0> 0.0559 36 H13 1.9997 -1.4808 0.3152 H 1 <0> 0.0641 37 H14 2.6892 -3.9113 0.8730 H 1 <0> 0.0659 38 H15 1.0875 -3.3815 1.4390 H 1 <0> 0.0688 39 H16 -2.1477 -5.0067 -1.5800 H 1 <0> 0.0725 40 H17 -0.5712 -5.1877 -2.3968 H 1 <0> 0.0677 41 H18 -1.5839 -6.8364 -0.0305 H 1 <0> 0.0836 42 H19 -1.3833 -7.4029 -1.7070 H 1 <0> 0.0764 43 H20 0.4055 -8.7150 -1.9085 H 1 <0> 0.1338 44 H21 4.3085 -7.4870 -0.4868 H 1 <0> 0.0914 45 H22 3.3446 -6.4485 -1.5690 H 1 <0> 0.0977 46 H23 2.7127 -7.1716 1.3228 H 1 <0> 0.0700 47 H24 3.2253 -5.5879 0.7270 H 1 <0> 0.0854 48 H25 -0.5120 -6.0009 1.5449 H 1 <0> 0.0639 49 H26 0.6768 -7.2392 2.0155 H 1 <0> 0.0563 50 H27 1.0160 -5.5186 2.3201 H 1 <0> 0.0660 51 H28 1.5083 -1.9493 -3.0912 H 1 <0> 0.0537 52 H29 1.3396 -3.6361 -2.5487 H 1 <0> 0.0610 53 H30 -0.0830 -2.7453 -3.1410 H 1 <0> 0.0622 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC02019243 26 25 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxyoctanoic acid @ATOM 1 C1 -0.7556 3.5490 1.2776 C.3 1 <0> -0.1520 2 C2 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1261 3 C3 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1197 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1160 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1520 6 C6 0.7390 -2.0273 -1.2652 C.3 1 <0> 0.1249 7 H1 1.1870 -2.3897 -0.3400 H 1 <0> 0.0947 8 C7 1.5619 -2.5197 -2.4574 C.3 1 <0> -0.1927 9 C8 1.6854 -4.0204 -2.3971 C.2 1 <0> 0.4593 10 O1 1.1682 -4.6333 -1.4933 O.co2 1 <0> -0.6256 11 O2 -0.5977 -2.5212 -1.3725 O.3 1 <0> -0.5457 12 H2 0.2670 3.9263 1.2699 H 1 <0> 0.0519 13 H3 -1.2827 3.9101 0.3946 H 1 <0> 0.0519 14 H4 -1.2657 3.9005 2.1744 H 1 <0> 0.0505 15 H5 -1.7574 1.6419 1.2770 H 1 <0> 0.0605 16 H6 -0.2076 1.6581 2.1523 H 1 <0> 0.0601 17 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0580 18 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0580 19 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0596 20 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0671 21 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.0592 22 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0655 23 H13 1.0657 -2.2329 -3.3846 H 1 <0> 0.0643 24 H14 2.5550 -2.0717 -2.4232 H 1 <0> 0.0697 25 H15 -1.0586 -2.2377 -2.1739 H 1 <0> 0.3577 26 O3 2.3698 -4.6762 -3.3474 O.co2 1 <0> -0.7829 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 8 1 19 6 11 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 2 24 9 26 1 25 11 25 1 @MOLECULE ZINC00562702 16 16 0 0 0 SMALL USER_CHARGES 4-hydroxy-3-nitro-benzaldehyde @ATOM 1 C1 -2.4988 1.0786 0.0139 C.ar 1 <0> -0.0025 2 C2 -3.6959 1.7580 0.0286 C.ar 1 <0> -0.2481 3 C3 -3.7059 3.1487 0.0358 C.ar 1 <0> 0.3248 4 C4 -2.5092 3.8575 0.0340 C.ar 1 <0> -0.2005 5 C5 -1.3160 3.1929 0.0256 C.ar 1 <0> 0.0607 6 C6 -1.2942 1.7927 0.0179 C.ar 1 <0> -0.3288 7 C7 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3929 8 O1 1.0295 1.6965 0.0013 O.2 1 <0> -0.4978 9 N1 -2.5289 5.3375 0.0416 N.pl3 1 <0> 0.0619 10 O2 -1.4823 5.9605 0.0405 O.2 1 <0> -0.2538 11 O3 -3.5917 5.9324 0.0491 O.3 1 <0> -0.1568 12 H1 -2.4886 -0.0013 0.0035 H 1 <0> 0.1217 13 H2 -4.6273 1.2112 0.0300 H 1 <0> 0.1250 14 H3 -0.3892 3.7474 0.0246 H 1 <0> 0.1343 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0899 16 O4 -4.8869 3.8162 0.0450 O.3 1 <0> -0.6230 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 15 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC02019242 26 25 0 0 0 SMALL USER_CHARGES (3S)-3-hydroxyoctanoic acid @ATOM 1 C1 -8.7555 1.1348 -0.5782 C.3 1 <0> -0.1520 2 C2 -7.4233 0.3913 -0.4629 C.3 1 <0> -0.1261 3 C3 -6.2833 1.4040 -0.3374 C.3 1 <0> -0.1198 4 C4 -4.9510 0.6606 -0.2220 C.3 1 <0> -0.1160 5 C5 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.1520 6 C6 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1249 7 H1 -2.3667 0.2518 -0.8272 H 1 <0> 0.0947 8 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1927 9 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4592 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6256 11 O2 -2.4550 0.1810 1.2358 O.3 1 <0> -0.5456 12 H2 -9.5676 0.4133 -0.6677 H 1 <0> 0.0505 13 H3 -8.9087 1.7460 0.3112 H 1 <0> 0.0519 14 H4 -8.7392 1.7748 -1.4605 H 1 <0> 0.0519 15 H5 -7.2700 -0.2198 -1.3523 H 1 <0> 0.0601 16 H6 -7.4395 -0.2486 0.4193 H 1 <0> 0.0605 17 H7 -6.4365 2.0152 0.5521 H 1 <0> 0.0580 18 H8 -6.2670 2.0440 -1.2196 H 1 <0> 0.0580 19 H9 -4.7978 0.0494 -1.1114 H 1 <0> 0.0596 20 H10 -4.9673 0.0206 0.6602 H 1 <0> 0.0671 21 H11 -3.9643 2.2844 0.7929 H 1 <0> 0.0592 22 H12 -3.7948 2.3132 -0.9787 H 1 <0> 0.0655 23 H13 -1.3915 2.5607 0.9126 H 1 <0> 0.0643 24 H14 -1.4000 2.5704 -0.8673 H 1 <0> 0.0697 25 H15 -2.5501 0.7215 2.0320 H 1 <0> 0.3576 26 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7830 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 8 1 19 6 11 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 2 24 9 26 1 25 11 25 1 @MOLECULE ZINC03860720 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4968 0.0103 C.3 1 <0> -0.1033 2 C2 1.4110 2.0429 -0.0004 C.3 1 <0> 0.1156 3 H1 1.8696 1.8495 -0.9702 H 1 <0> 0.0681 4 C3 2.2116 1.3338 1.0987 C.3 1 <0> 0.1241 5 H2 1.6717 1.3968 2.0435 H 1 <0> 0.0718 6 C4 2.3856 -0.1340 0.7030 C.3 1 <0> 0.1124 7 H3 2.7935 -0.6898 1.5472 H 1 <0> 0.0623 8 C5 1.0621 -0.7239 0.3117 C.2 1 <0> -0.2017 9 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1346 10 C7 -1.2282 -0.7103 -0.3721 C.2 1 <0> 0.5101 11 O1 -1.2500 -1.9337 -0.3903 O.co2 1 <0> -0.6889 12 O2 -2.2326 -0.0759 -0.6659 O.co2 1 <0> -0.6887 13 O3 3.2866 -0.2229 -0.4026 O.3 1 <0> -0.5522 14 O4 3.4921 1.9532 1.2353 O.3 1 <0> -0.5451 15 O5 1.3891 3.4499 0.2482 O.3 1 <0> -0.5603 16 H4 -0.5320 1.8463 0.9059 H 1 <0> 0.0813 17 H5 -0.5489 1.8558 -0.8715 H 1 <0> 0.0867 18 H6 0.9732 -1.7999 0.2817 H 1 <0> 0.1230 19 H7 3.4453 -1.1263 -0.7088 H 1 <0> 0.3758 20 H8 4.0519 1.5534 1.9150 H 1 <0> 0.3690 21 H9 0.8866 3.9568 -0.4042 H 1 <0> 0.3748 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 18 1 16 9 10 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 @MOLECULE ZINC03847505 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1512 2 C2 1.1700 2.0882 0.0021 C.ar 1 <0> -0.0823 3 C3 2.3773 1.4175 -0.0134 C.ar 1 <0> -0.1796 4 C4 2.3989 0.0301 -0.0210 C.ar 1 <0> 0.1252 5 C5 1.2072 -0.6797 -0.0130 C.ar 1 <0> -0.1194 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0646 7 C7 1.2269 -2.1866 -0.0218 C.3 1 <0> 0.1279 8 O1 -0.1140 -2.6805 -0.0110 O.3 1 <0> -0.5704 9 O2 3.5855 -0.6321 -0.0368 O.3 1 <0> -0.2980 10 C8 4.7724 0.1636 -0.0448 C.3 1 <0> 0.2262 11 H1 4.7549 0.8511 0.8009 H 1 <0> 0.0773 12 C9 5.9983 -0.7471 0.0630 C.3 1 <0> 0.0610 13 H2 5.9947 -1.4617 -0.7601 H 1 <0> 0.0871 14 C10 7.2674 0.1077 -0.0068 C.3 1 <0> 0.0857 15 H3 7.2957 0.7886 0.8439 H 1 <0> 0.0791 16 C11 7.2553 0.9147 -1.3088 C.3 1 <0> 0.0901 17 H4 7.2771 0.2337 -2.1596 H 1 <0> 0.0812 18 C12 5.9809 1.7612 -1.3635 C.3 1 <0> 0.1080 19 H5 5.9793 2.4697 -0.5352 H 1 <0> 0.0833 20 O3 4.8390 0.9080 -1.2628 O.3 1 <0> -0.3703 21 C13 5.9322 2.5249 -2.6884 C.3 1 <0> 0.0906 22 O4 4.8045 3.4025 -2.6911 O.3 1 <0> -0.5657 23 O5 8.3999 1.7692 -1.3516 O.3 1 <0> -0.5492 24 O6 8.4172 -0.7404 0.0213 O.3 1 <0> -0.5537 25 O7 5.9627 -1.4506 1.3063 O.3 1 <0> -0.5533 26 H6 -0.9596 1.9045 0.0259 H 1 <0> 0.1261 27 H7 1.1527 3.1681 0.0080 H 1 <0> 0.1265 28 H8 3.3038 1.9724 -0.0200 H 1 <0> 0.1319 29 H9 -0.9260 -0.5563 0.0079 H 1 <0> 0.1396 30 H10 1.7364 -2.5381 -0.9189 H 1 <0> 0.0592 31 H11 1.7544 -2.5481 0.8609 H 1 <0> 0.0585 32 H12 -0.1777 -3.6454 -0.0158 H 1 <0> 0.3848 33 H13 6.8461 3.1073 -2.8058 H 1 <0> 0.0788 34 H14 5.8439 1.8172 -3.5127 H 1 <0> 0.0574 35 H15 4.7107 3.9200 -3.5026 H 1 <0> 0.3855 36 H16 9.2438 1.2984 -1.3161 H 1 <0> 0.3957 37 H17 8.4845 -1.2854 0.8172 H 1 <0> 0.3961 38 H18 5.1818 -2.0095 1.4197 H 1 <0> 0.3950 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 32 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 33 1 35 21 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC00034161 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-hydroxy-3-phenyl-propanoic acid @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1079 2 C2 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1118 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1258 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1556 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1037 6 C6 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1085 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1565 8 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.1200 9 C8 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.0509 10 H2 -1.1950 -0.1768 1.7847 H 1 <0> 0.1376 11 C9 -0.2075 -2.0319 1.4138 C.2 1 <0> 0.4624 12 O1 0.7873 -2.6245 1.7590 O.co2 1 <0> -0.6163 13 O2 -1.0317 -0.4897 -0.8568 O.3 1 <0> -0.5104 14 H3 -0.0705 5.3471 0.0318 H 1 <0> 0.1292 15 H4 2.0784 4.1450 0.0052 H 1 <0> 0.1304 16 H5 2.1118 1.6830 -0.0087 H 1 <0> 0.1283 17 H6 -2.1527 1.6249 0.0211 H 1 <0> 0.1286 18 H7 -2.1860 4.0870 0.0436 H 1 <0> 0.1307 19 H8 0.6704 -0.3027 3.2611 H 1 <0> 0.4365 20 H9 1.7419 -0.3353 1.9897 H 1 <0> 0.4356 21 H10 -1.9216 -0.2179 -0.5938 H 1 <0> 0.3824 22 O3 -1.2944 -2.7157 1.0229 O.co2 1 <0> -0.6875 23 N1 0.8317 -0.0009 2.3017 N.4 1 <0> -0.6201 24 H11 0.8220 1.0253 2.2672 H 1 <0> 0.4204 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 9 1 15 7 13 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 2 20 11 22 1 21 13 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC04474613 51 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1443 2.0146 -0.3291 C.3 1 <0> -0.1543 2 C2 0.3725 0.5057 -0.2196 C.3 1 <0> -0.1254 3 C3 0.8073 -0.0443 -1.5795 C.3 1 <0> -0.1222 4 C4 1.0355 -1.5532 -1.4700 C.3 1 <0> -0.1137 5 C5 1.4703 -2.1033 -2.8299 C.3 1 <0> -0.1025 6 C6 1.6951 -3.5895 -2.7220 C.2 1 <0> -0.1627 7 C7 1.1050 -4.4039 -3.5614 C.2 1 <0> -0.1487 8 C8 0.3399 -3.8508 -4.7360 C.3 1 <0> -0.0838 9 C9 0.8450 -4.4832 -6.0073 C.2 1 <0> -0.1591 10 C10 0.0027 -5.0429 -6.8399 C.2 1 <0> -0.1520 11 C11 -1.4813 -4.9077 -6.6152 C.3 1 <0> -0.1030 12 C12 -2.1412 -4.3593 -7.8820 C.3 1 <0> -0.1136 13 C13 -3.6478 -4.2220 -7.6537 C.3 1 <0> -0.1192 14 C14 -4.3076 -3.6736 -8.9206 C.3 1 <0> -0.1191 15 C15 -5.8143 -3.5363 -8.6923 C.3 1 <0> -0.1205 16 C16 -6.4741 -2.9879 -9.9591 C.3 1 <0> -0.0935 17 C17 -7.9807 -2.8506 -9.7309 C.3 1 <0> -0.1840 18 C18 -8.6306 -2.3105 -10.9787 C.2 1 <0> 0.4872 19 O1 -7.9517 -2.0587 -11.9596 O.co2 1 <0> -0.7000 20 O2 -9.8354 -2.1253 -11.0073 O.co2 1 <0> -0.7101 21 H1 1.0695 2.5006 -0.6386 H 1 <0> 0.0528 22 H2 -0.6340 2.2118 -1.0664 H 1 <0> 0.0546 23 H3 -0.1654 2.4065 0.6397 H 1 <0> 0.0526 24 H4 1.1508 0.3086 0.5177 H 1 <0> 0.0593 25 H5 -0.5527 0.0198 0.0900 H 1 <0> 0.0609 26 H6 0.0290 0.1528 -2.3168 H 1 <0> 0.0626 27 H7 1.7325 0.4416 -1.8890 H 1 <0> 0.0608 28 H8 1.8138 -1.7504 -0.7327 H 1 <0> 0.0601 29 H9 0.1103 -2.0392 -1.1604 H 1 <0> 0.0622 30 H10 0.6920 -1.9061 -3.5672 H 1 <0> 0.0770 31 H11 2.3955 -1.6173 -3.1394 H 1 <0> 0.0676 32 H12 2.3428 -3.9832 -1.9526 H 1 <0> 0.1071 33 H13 1.1667 -5.4717 -3.4116 H 1 <0> 0.1076 34 H14 -0.7205 -4.0729 -4.6161 H 1 <0> 0.0849 35 H15 0.4816 -2.7712 -4.7861 H 1 <0> 0.0828 36 H16 1.9013 -4.4749 -6.2318 H 1 <0> 0.1065 37 H17 0.3718 -5.6013 -7.6875 H 1 <0> 0.1083 38 H18 -1.9036 -5.8845 -6.3793 H 1 <0> 0.0683 39 H19 -1.6624 -4.2238 -5.7860 H 1 <0> 0.0747 40 H20 -1.7189 -3.3825 -8.1179 H 1 <0> 0.0614 41 H21 -1.9601 -5.0432 -8.7112 H 1 <0> 0.0613 42 H22 -4.0700 -5.1988 -7.4178 H 1 <0> 0.0592 43 H23 -3.8288 -3.5381 -6.8246 H 1 <0> 0.0588 44 H24 -3.8854 -2.6968 -9.1564 H 1 <0> 0.0596 45 H25 -4.1266 -4.3576 -9.7497 H 1 <0> 0.0597 46 H26 -6.2365 -4.5131 -8.4564 H 1 <0> 0.0537 47 H27 -5.9953 -2.8524 -7.8631 H 1 <0> 0.0537 48 H28 -6.0518 -2.0111 -10.1950 H 1 <0> 0.0571 49 H29 -6.2930 -3.6719 -10.7883 H 1 <0> 0.0570 50 H30 -8.4030 -3.8275 -9.4950 H 1 <0> 0.0540 51 H31 -8.1618 -2.1667 -8.9017 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 2 18 6 32 1 19 7 8 1 20 7 33 1 21 8 9 1 22 8 34 1 23 8 35 1 24 9 10 2 25 9 36 1 26 10 11 1 27 10 37 1 28 11 12 1 29 11 38 1 30 11 39 1 31 12 13 1 32 12 40 1 33 12 41 1 34 13 14 1 35 13 42 1 36 13 43 1 37 14 15 1 38 14 44 1 39 14 45 1 40 15 16 1 41 15 46 1 42 15 47 1 43 16 17 1 44 16 48 1 45 16 49 1 46 17 18 1 47 17 50 1 48 17 51 1 49 18 19 2 50 18 20 1 @MOLECULE ZINC30731174 23 22 0 0 0 SMALL USER_CHARGES 7-sulfanylheptanoic acid @ATOM 1 C1 2.7554 5.0768 0.0030 C.3 1 <0> -0.1191 2 C2 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1122 3 C3 4.2759 7.0594 -0.0009 C.3 1 <0> -0.0999 4 C4 5.7370 7.5131 -0.0124 C.3 1 <0> -0.0499 5 S1 5.8074 9.3257 -0.0033 S.3 1 <0> -0.1918 6 C5 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0996 7 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1587 8 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4566 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6433 10 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7798 11 H1 2.2601 5.4585 0.9080 H 1 <0> 0.0598 12 H2 2.2429 5.4681 -0.8882 H 1 <0> 0.0598 13 H3 4.7291 5.1393 0.8827 H 1 <0> 0.0643 14 H4 4.7120 5.1489 -0.9134 H 1 <0> 0.0643 15 H5 3.7634 7.4506 -0.8921 H 1 <0> 0.0782 16 H6 3.7805 7.4411 0.9040 H 1 <0> 0.0782 17 H7 6.2495 7.1218 0.8788 H 1 <0> 0.0812 18 H8 6.2324 7.1314 -0.9174 H 1 <0> 0.0812 19 H9 6.7806 9.8384 -0.0098 H 1 <0> -0.0123 20 H10 3.1915 3.1664 -0.9096 H 1 <0> 0.0592 21 H11 3.2086 3.1567 0.8866 H 1 <0> 0.0592 22 H12 0.7397 3.4760 0.9119 H 1 <0> 0.0622 23 H13 0.7225 3.4856 -0.8843 H 1 <0> 0.0622 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 19 1 15 6 7 1 16 6 20 1 17 6 21 1 18 7 8 1 19 7 22 1 20 7 23 1 21 8 9 2 22 8 10 1 @MOLECULE ZINC03874670 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0985 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1420 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.0995 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1427 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1008 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0887 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0742 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.1468 9 C9 -3.0415 -1.7967 -1.4201 C.2 1 <0> 0.3994 10 O1 -3.5528 -2.1124 -0.3655 O.2 1 <0> -0.4414 11 C10 -3.6821 -2.1633 -2.6814 C.ar 1 <0> -0.2420 12 C11 -3.0901 -1.8044 -3.9072 C.ar 1 <0> 0.2092 13 C12 -3.7036 -2.1555 -5.0944 C.ar 1 <0> -0.2195 14 C13 -4.9010 -2.8605 -5.0811 C.ar 1 <0> 0.2005 15 C14 -5.4934 -3.2188 -3.8767 C.ar 1 <0> -0.2418 16 C15 -4.8920 -2.8823 -2.6785 C.ar 1 <0> 0.2180 17 O2 -5.4688 -3.2388 -1.5041 O.3 1 <0> -0.2598 18 C16 -6.6959 -3.9672 -1.5787 C.3 1 <0> 0.2218 19 H1 -7.3840 -3.4524 -2.2493 H 1 <0> 0.0745 20 C17 -7.3186 -4.0627 -0.1834 C.3 1 <0> 0.0653 21 H2 -6.6147 -4.5410 0.4976 H 1 <0> 0.0941 22 C18 -8.6018 -4.8956 -0.2614 C.3 1 <0> 0.0865 23 H3 -9.3247 -4.3923 -0.9034 H 1 <0> 0.0762 24 C19 -8.2692 -6.2722 -0.8450 C.3 1 <0> 0.0869 25 H4 -9.1855 -6.8520 -0.9556 H 1 <0> 0.0880 26 C20 -7.6098 -6.0913 -2.2147 C.3 1 <0> 0.1089 27 H5 -8.3099 -5.6046 -2.8938 H 1 <0> 0.0867 28 O3 -6.4401 -5.2822 -2.0760 O.3 1 <0> -0.3678 29 C21 -7.2202 -7.4595 -2.7781 C.3 1 <0> 0.0897 30 O4 -6.7117 -7.3013 -4.1042 O.3 1 <0> -0.5684 31 O5 -7.3727 -6.9584 0.0311 O.3 1 <0> -0.5453 32 O6 -9.1518 -5.0500 1.0485 O.3 1 <0> -0.5532 33 O7 -7.6274 -2.7511 0.2926 O.3 1 <0> -0.5584 34 O8 -5.4958 -3.2007 -6.2521 O.3 1 <0> -0.4924 35 O9 -1.9217 -1.1160 -3.9227 O.3 1 <0> -0.4830 36 O10 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5007 37 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1267 38 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1283 39 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1280 40 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1262 41 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0779 42 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0788 43 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.1102 44 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0942 45 H14 -3.2512 -1.8809 -6.0358 H 1 <0> 0.1456 46 H15 -6.4243 -3.7663 -3.8766 H 1 <0> 0.1437 47 H16 -6.4536 -7.9078 -2.1461 H 1 <0> 0.0703 48 H17 -8.0972 -8.1065 -2.8000 H 1 <0> 0.0675 49 H18 -6.4443 -8.1302 -4.5244 H 1 <0> 0.3852 50 H19 -7.7252 -7.1033 0.9198 H 1 <0> 0.3904 51 H20 -9.3800 -4.2153 1.4802 H 1 <0> 0.3968 52 H21 -6.8597 -2.1673 0.3626 H 1 <0> 0.3975 53 H22 -5.2201 -4.0606 -6.5980 H 1 <0> 0.4032 54 H23 -1.1345 -1.6775 -3.9334 H 1 <0> 0.4013 55 H24 3.8951 2.3001 0.8601 H 1 <0> 0.3907 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 1 14 7 41 1 15 7 42 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 2 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 35 1 25 13 14 ar 26 13 45 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 46 1 31 16 17 1 32 17 18 1 33 18 19 1 34 18 28 1 35 18 20 1 36 20 21 1 37 20 22 1 38 20 33 1 39 22 23 1 40 22 24 1 41 22 32 1 42 24 25 1 43 24 26 1 44 24 31 1 45 26 27 1 46 26 28 1 47 26 29 1 48 29 30 1 49 29 47 1 50 29 48 1 51 30 49 1 52 31 50 1 53 32 51 1 54 33 52 1 55 34 53 1 56 35 54 1 57 36 55 1 @MOLECULE ZINC03861661 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0008 1.5258 0.0212 C.3 1 <0> -0.1532 2 C2 0.0228 -0.0040 0.0134 C.3 1 <0> -0.0462 3 C3 -1.4120 -0.5354 0.0326 C.3 1 <0> -0.1091 4 C4 -2.1211 -0.0467 1.2971 C.3 1 <0> -0.1536 5 C5 -1.3727 -0.5559 2.5307 C.3 1 <0> 0.1049 6 H1 -1.3555 -1.6457 2.5211 H 1 <0> 0.0519 7 C6 0.0613 -0.0228 2.5122 C.3 1 <0> -0.1094 8 C7 0.7701 -0.5102 1.2491 C.3 1 <0> -0.0712 9 H2 0.7878 -1.6000 1.2414 H 1 <0> 0.0701 10 C8 2.2046 0.0211 1.2325 C.3 1 <0> -0.1157 11 C9 2.9157 -0.4668 -0.0314 C.3 1 <0> -0.1130 12 C10 2.1706 0.0454 -1.2648 C.3 1 <0> -0.0752 13 H3 2.1526 1.1353 -1.2579 H 1 <0> 0.0859 14 C11 0.7334 -0.4977 -1.2475 C.3 1 <0> -0.0687 15 H4 0.7685 -1.5870 -1.2284 H 1 <0> 0.0668 16 C12 -0.0433 -0.0661 -2.4868 C.3 1 <0> -0.1199 17 C13 0.6921 -0.4679 -3.7764 C.3 1 <0> -0.0972 18 C14 2.0689 0.1634 -3.7269 C.3 1 <0> -0.1245 19 C15 2.8458 -0.4483 -2.5312 C.3 1 <0> -0.0785 20 H5 2.8101 -1.5365 -2.5838 H 1 <0> 0.0801 21 C16 4.2661 0.0771 -2.7756 C.3 1 <0> -0.1112 22 C17 4.4122 -0.0523 -4.3164 C.3 1 <0> -0.1800 23 C18 2.9753 -0.0894 -4.8949 C.2 1 <0> 0.3772 24 O1 2.6502 -0.2438 -6.0477 O.2 1 <0> -0.4379 25 C19 1.9355 1.6700 -3.4964 C.3 1 <0> -0.1438 26 O2 -2.0355 -0.1002 3.7118 O.3 1 <0> -0.5698 27 H6 1.0230 1.9040 0.0077 H 1 <0> 0.0614 28 H7 -0.5315 1.8860 -0.8591 H 1 <0> 0.0561 29 H8 -0.5047 1.8774 0.9207 H 1 <0> 0.0606 30 H9 -1.9454 -0.1727 -0.8461 H 1 <0> 0.0696 31 H10 -1.3959 -1.6252 0.0234 H 1 <0> 0.0622 32 H11 -2.1375 1.0431 1.3063 H 1 <0> 0.0741 33 H12 -3.1430 -0.4256 1.3100 H 1 <0> 0.0619 34 H13 0.0440 1.0671 2.5206 H 1 <0> 0.0731 35 H14 0.5948 -0.3845 3.3913 H 1 <0> 0.0675 36 H15 2.1884 1.1109 1.2424 H 1 <0> 0.0668 37 H16 2.7366 -0.3421 2.1118 H 1 <0> 0.0627 38 H17 3.9382 -0.0893 -0.0417 H 1 <0> 0.0649 39 H18 2.9305 -1.5567 -0.0423 H 1 <0> 0.0616 40 H19 -1.0257 -0.5381 -2.4745 H 1 <0> 0.0663 41 H20 -0.1687 1.0166 -2.4701 H 1 <0> 0.0712 42 H21 0.7835 -1.5528 -3.8284 H 1 <0> 0.0650 43 H22 0.1463 -0.0989 -4.6448 H 1 <0> 0.0696 44 H23 4.3524 1.1182 -2.4646 H 1 <0> 0.0781 45 H24 5.0017 -0.5433 -2.2635 H 1 <0> 0.0776 46 H25 4.9795 0.7913 -4.7097 H 1 <0> 0.0984 47 H26 4.9121 -0.9880 -4.5668 H 1 <0> 0.0925 48 H27 1.3394 1.8493 -2.6016 H 1 <0> 0.0822 49 H28 2.9257 2.1068 -3.3669 H 1 <0> 0.0628 50 H29 1.4464 2.1273 -4.3565 H 1 <0> 0.0574 51 H30 -2.9514 -0.4005 3.7896 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC02041003 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.2 1 <0> -0.2178 2 C2 -1.3676 1.7793 0.0179 C.2 1 <0> 0.4331 3 N1 -2.1110 0.6196 0.0149 N.am 1 <0> -0.6240 4 H1 -3.0798 0.5709 0.0190 H 1 <0> 0.4301 5 C3 -1.2747 -0.4348 0.0054 C.2 1 <0> 0.6813 6 O1 -1.6196 -1.6015 -0.0002 O.2 1 <0> -0.5847 7 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6039 8 H2 0.7938 -0.5644 -0.0087 H 1 <0> 0.4291 9 N3 -1.6812 3.0697 0.0259 N.2 1 <0> -0.6337 10 C4 -0.7342 4.0026 0.0263 C.2 1 <0> 0.6663 11 O2 -1.0580 5.1794 0.0338 O.2 1 <0> -0.5872 12 N4 0.5723 3.6814 0.0192 N.am 1 <0> -0.6526 13 H3 1.2425 4.3827 0.0203 H 1 <0> 0.4078 14 C5 0.9584 2.3699 0.0056 C.2 1 <0> 0.5189 15 O3 2.2674 2.0362 -0.0077 O.3 1 <0> -0.6626 @BOND 1 1 7 1 2 1 14 2 3 1 2 1 4 2 3 1 5 2 9 2 6 3 4 1 7 3 5 am 8 5 6 2 9 5 7 am 10 7 8 1 11 9 10 1 12 10 11 2 13 10 12 am 14 12 13 1 15 12 14 1 16 14 15 1 @MOLECULE ZINC03874669 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0984 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1418 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.0999 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1428 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1009 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0891 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0736 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.1475 9 C9 -3.0415 -1.7967 -1.4201 C.2 1 <0> 0.4002 10 O1 -3.5528 -2.1124 -0.3655 O.2 1 <0> -0.4438 11 C10 -3.6821 -2.1633 -2.6814 C.ar 1 <0> -0.2441 12 C11 -3.0901 -1.8044 -3.9072 C.ar 1 <0> 0.2069 13 C12 -3.7036 -2.1555 -5.0944 C.ar 1 <0> -0.2193 14 C13 -4.9010 -2.8605 -5.0811 C.ar 1 <0> 0.2001 15 C14 -5.4934 -3.2188 -3.8767 C.ar 1 <0> -0.2388 16 C15 -4.8920 -2.8823 -2.6785 C.ar 1 <0> 0.2165 17 O2 -5.4688 -3.2388 -1.5041 O.3 1 <0> -0.2956 18 C16 -6.6959 -3.9672 -1.5787 C.3 1 <0> 0.2067 19 H1 -6.5547 -4.8552 -2.1948 H 1 <0> 0.1155 20 C17 -7.1276 -4.3858 -0.1708 C.3 1 <0> 0.0705 21 H2 -6.3388 -4.9802 0.2903 H 1 <0> 0.0777 22 C18 -7.3819 -3.1316 0.6710 C.3 1 <0> 0.0819 23 H3 -6.4554 -2.5665 0.7724 H 1 <0> 0.0911 24 C19 -8.4359 -2.2667 -0.0271 C.3 1 <0> 0.0937 25 H4 -8.5828 -1.3455 0.5368 H 1 <0> 0.0721 26 C20 -7.9538 -1.9298 -1.4405 C.3 1 <0> 0.1049 27 H5 -7.0342 -1.3476 -1.3818 H 1 <0> 0.0832 28 O3 -7.7064 -3.1402 -2.1593 O.3 1 <0> -0.3485 29 C21 -9.0275 -1.1160 -2.1655 C.3 1 <0> 0.0894 30 O4 -8.5321 -0.7027 -3.4405 O.3 1 <0> -0.5657 31 O5 -9.6698 -2.9837 -0.1003 O.3 1 <0> -0.5331 32 O6 -7.8539 -3.5120 1.9650 O.3 1 <0> -0.5524 33 O7 -8.3256 -5.1608 -0.2493 O.3 1 <0> -0.5141 34 O8 -5.4958 -3.2007 -6.2521 O.3 1 <0> -0.4899 35 O9 -1.9217 -1.1160 -3.9227 O.3 1 <0> -0.4831 36 O10 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5006 37 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1266 38 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1284 39 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1280 40 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1258 41 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0773 42 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0782 43 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.1099 44 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0942 45 H14 -3.2512 -1.8809 -6.0358 H 1 <0> 0.1444 46 H15 -6.4243 -3.7663 -3.8766 H 1 <0> 0.1503 47 H16 -9.9176 -1.7299 -2.3032 H 1 <0> 0.0684 48 H17 -9.2803 -0.2376 -1.5718 H 1 <0> 0.0619 49 H18 -9.1616 -0.1808 -3.9568 H 1 <0> 0.3827 50 H19 -10.0313 -3.2335 0.7611 H 1 <0> 0.3846 51 H20 -7.2371 -4.0675 2.4610 H 1 <0> 0.3858 52 H21 -8.2375 -5.9693 -0.7725 H 1 <0> 0.3758 53 H22 -5.2201 -4.0606 -6.5980 H 1 <0> 0.3998 54 H23 -1.1345 -1.6775 -3.9334 H 1 <0> 0.4001 55 H24 3.8951 2.3001 0.8601 H 1 <0> 0.3908 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 1 14 7 41 1 15 7 42 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 2 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 35 1 25 13 14 ar 26 13 45 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 46 1 31 16 17 1 32 17 18 1 33 18 19 1 34 18 28 1 35 18 20 1 36 20 21 1 37 20 22 1 38 20 33 1 39 22 23 1 40 22 24 1 41 22 32 1 42 24 25 1 43 24 26 1 44 24 31 1 45 26 27 1 46 26 28 1 47 26 29 1 48 29 30 1 49 29 47 1 50 29 48 1 51 30 49 1 52 31 50 1 53 32 51 1 54 33 52 1 55 34 53 1 56 35 54 1 57 36 55 1 @MOLECULE ZINC03874668 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0987 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1421 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.0995 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1427 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1007 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0887 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0741 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.1468 9 C9 -3.0415 -1.7967 -1.4201 C.2 1 <0> 0.4000 10 O1 -3.5528 -2.1124 -0.3655 O.2 1 <0> -0.4418 11 C10 -3.6821 -2.1633 -2.6814 C.ar 1 <0> -0.2423 12 C11 -3.0901 -1.8044 -3.9072 C.ar 1 <0> 0.2091 13 C12 -3.7036 -2.1555 -5.0944 C.ar 1 <0> -0.2200 14 C13 -4.9010 -2.8605 -5.0811 C.ar 1 <0> 0.2004 15 C14 -5.4934 -3.2188 -3.8767 C.ar 1 <0> -0.2424 16 C15 -4.8920 -2.8823 -2.6785 C.ar 1 <0> 0.2190 17 O2 -5.4688 -3.2388 -1.5041 O.3 1 <0> -0.2587 18 C16 -6.6959 -3.9672 -1.5787 C.3 1 <0> 0.2178 19 H1 -7.3840 -3.4524 -2.2493 H 1 <0> 0.0702 20 C17 -7.3186 -4.0627 -0.1834 C.3 1 <0> 0.0696 21 H2 -7.5551 -3.0623 0.1792 H 1 <0> 0.0733 22 C18 -8.6018 -4.8956 -0.2614 C.3 1 <0> 0.0796 23 H3 -9.3247 -4.3923 -0.9034 H 1 <0> 0.0797 24 C19 -8.2692 -6.2722 -0.8450 C.3 1 <0> 0.0905 25 H4 -9.1855 -6.8520 -0.9556 H 1 <0> 0.0758 26 C20 -7.6098 -6.0913 -2.2147 C.3 1 <0> 0.1117 27 H5 -8.3099 -5.6046 -2.8938 H 1 <0> 0.0810 28 O3 -6.4401 -5.2822 -2.0760 O.3 1 <0> -0.3621 29 C21 -7.2202 -7.4595 -2.7781 C.3 1 <0> 0.0902 30 O4 -6.7117 -7.3013 -4.1042 O.3 1 <0> -0.5695 31 O5 -7.3727 -6.9584 0.0311 O.3 1 <0> -0.5282 32 O6 -9.1518 -5.0500 1.0485 O.3 1 <0> -0.5454 33 O7 -6.3952 -4.6884 0.7098 O.3 1 <0> -0.5215 34 O8 -5.4958 -3.2007 -6.2521 O.3 1 <0> -0.4928 35 O9 -1.9217 -1.1160 -3.9227 O.3 1 <0> -0.4832 36 O10 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5008 37 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1264 38 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1282 39 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1281 40 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1264 41 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0784 42 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0784 43 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.1097 44 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0943 45 H14 -3.2512 -1.8809 -6.0358 H 1 <0> 0.1454 46 H15 -6.4243 -3.7663 -3.8766 H 1 <0> 0.1438 47 H16 -6.4536 -7.9078 -2.1461 H 1 <0> 0.0704 48 H17 -8.0972 -8.1065 -2.8000 H 1 <0> 0.0655 49 H18 -6.4443 -8.1302 -4.5244 H 1 <0> 0.3843 50 H19 -7.7252 -7.1033 0.9198 H 1 <0> 0.3860 51 H20 -9.3800 -4.2153 1.4802 H 1 <0> 0.3877 52 H21 -5.5569 -4.2156 0.8037 H 1 <0> 0.3865 53 H22 -5.2201 -4.0606 -6.5980 H 1 <0> 0.4034 54 H23 -1.1345 -1.6775 -3.9334 H 1 <0> 0.4014 55 H24 3.8951 2.3001 0.8601 H 1 <0> 0.3907 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 1 14 7 41 1 15 7 42 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 2 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 35 1 25 13 14 ar 26 13 45 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 46 1 31 16 17 1 32 17 18 1 33 18 19 1 34 18 28 1 35 18 20 1 36 20 21 1 37 20 22 1 38 20 33 1 39 22 23 1 40 22 24 1 41 22 32 1 42 24 25 1 43 24 26 1 44 24 31 1 45 26 27 1 46 26 28 1 47 26 29 1 48 29 30 1 49 29 47 1 50 29 48 1 51 30 49 1 52 31 50 1 53 32 51 1 54 33 52 1 55 34 53 1 56 35 54 1 57 36 55 1 @MOLECULE ZINC02384856 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-4-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -2.7311 4.8893 0.9746 C.3 1 <0> -0.1752 2 C2 -4.2336 5.0530 0.7372 C.3 1 <0> -0.1014 3 C3 -4.5095 6.4403 0.1537 C.3 1 <0> -0.1501 4 C4 -4.7146 3.9822 -0.2441 C.3 1 <0> -0.1415 5 C5 -4.9271 2.6642 0.5032 C.3 1 <0> 0.0117 6 H1 -5.2611 1.8989 -0.1975 H 1 <0> 0.1592 7 C6 -3.6306 2.2322 1.1385 C.2 1 <0> 0.5246 8 O1 -3.5030 2.2724 2.3439 O.2 1 <0> -0.5185 9 N1 -2.6130 1.8011 0.3671 N.am 1 <0> -0.5693 10 C7 -2.6319 1.7022 -1.1037 C.3 1 <0> 0.0825 11 C8 -1.1432 1.7776 -1.5253 C.3 1 <0> -0.1340 12 C9 -0.4556 0.9819 -0.3845 C.3 1 <0> -0.1085 13 C10 -1.2959 1.3520 0.8558 C.3 1 <0> 0.0921 14 H2 -0.8091 2.1568 1.4067 H 1 <0> 0.0844 15 C11 -1.4588 0.1450 1.7433 C.2 1 <0> 0.4633 16 O2 -2.5613 -0.2951 1.9684 O.co2 1 <0> -0.6285 17 H3 -2.3633 5.7274 1.5665 H 1 <0> 0.0653 18 H4 -2.5473 3.9579 1.5102 H 1 <0> 0.0773 19 H5 -2.2122 4.8658 0.0163 H 1 <0> 0.0628 20 H6 -4.7649 4.9443 1.6827 H 1 <0> 0.0616 21 H7 -5.5800 6.5569 -0.0154 H 1 <0> 0.0577 22 H8 -4.1669 7.2031 0.8528 H 1 <0> 0.0657 23 H9 -3.9783 6.5490 -0.7918 H 1 <0> 0.0644 24 H10 -3.9659 3.8412 -1.0237 H 1 <0> 0.1192 25 H11 -5.6544 4.2993 -0.6960 H 1 <0> 0.1004 26 H12 -3.1903 2.5342 -1.5327 H 1 <0> 0.0766 27 H13 -3.0665 0.7521 -1.4144 H 1 <0> 0.0780 28 H14 -0.7949 2.8102 -1.5464 H 1 <0> 0.0772 29 H15 -0.9846 1.2942 -2.4894 H 1 <0> 0.0883 30 H16 -0.5047 -0.0897 -0.5778 H 1 <0> 0.0806 31 H17 0.5785 1.3028 -0.2595 H 1 <0> 0.0875 32 H18 -5.6156 3.4782 2.2644 H 1 <0> 0.4384 33 H19 -6.8127 3.1793 1.1494 H 1 <0> 0.4366 34 O3 -0.3790 -0.4412 2.2838 O.co2 1 <0> -0.7492 35 N2 -5.9469 2.8273 1.5544 N.4 1 <0> -0.6273 36 H20 -6.1281 1.9168 1.9930 H 1 <0> 0.4482 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 7 1 16 5 35 1 17 7 8 2 18 7 9 am 19 9 13 1 20 9 10 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 1 28 12 30 1 29 12 31 1 30 13 14 1 31 13 15 1 32 15 16 2 33 15 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC04556773 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-4-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.2873 3.0110 -1.1246 C.3 1 <0> -0.1626 2 C2 -1.0601 1.4981 -1.1098 C.3 1 <0> -0.1011 3 C3 -0.4520 1.0606 -2.4438 C.3 1 <0> -0.1530 4 C4 -0.1045 1.1370 0.0292 C.3 1 <0> -0.1338 5 C5 -0.7726 1.4416 1.3715 C.3 1 <0> 0.0146 6 H1 -1.0658 2.4910 1.4015 H 1 <0> 0.1546 7 C6 0.1962 1.1585 2.4905 C.2 1 <0> 0.5135 8 O1 0.1171 0.1207 3.1131 O.2 1 <0> -0.5152 9 N1 1.1506 2.0587 2.7995 N.am 1 <0> -0.5683 10 C7 1.3591 3.3545 2.1281 C.3 1 <0> 0.0882 11 C8 2.0857 4.2324 3.1775 C.3 1 <0> -0.1350 12 C9 3.0127 3.1946 3.8636 C.3 1 <0> -0.1075 13 C10 2.1521 1.9137 3.8660 C.3 1 <0> 0.0884 14 H2 1.6543 1.8011 4.8292 H 1 <0> 0.0846 15 C11 3.0223 0.7142 3.5923 C.2 1 <0> 0.4618 16 O2 2.8317 0.0418 2.6067 O.co2 1 <0> -0.6246 17 H3 -0.3351 3.5200 -1.2741 H 1 <0> 0.0703 18 H4 -1.9682 3.2683 -1.9360 H 1 <0> 0.0688 19 H5 -1.7206 3.3227 -0.1742 H 1 <0> 0.0514 20 H6 -2.0124 0.9891 -0.9602 H 1 <0> 0.0637 21 H7 0.5388 1.5014 -2.5534 H 1 <0> 0.0663 22 H8 -0.3708 -0.0262 -2.4671 H 1 <0> 0.0623 23 H9 -1.0908 1.3948 -3.2613 H 1 <0> 0.0653 24 H10 0.1386 0.0757 -0.0231 H 1 <0> 0.1014 25 H11 0.8093 1.7240 -0.0634 H 1 <0> 0.1176 26 H12 1.9824 3.2272 1.2430 H 1 <0> 0.0782 27 H13 0.4018 3.7993 1.8563 H 1 <0> 0.0723 28 H14 2.6678 5.0172 2.6945 H 1 <0> 0.0887 29 H15 1.3779 4.6555 3.8903 H 1 <0> 0.0774 30 H16 3.9247 3.0497 3.2845 H 1 <0> 0.0811 31 H17 3.2492 3.5027 4.8821 H 1 <0> 0.0881 32 H18 -2.6710 0.8380 0.8518 H 1 <0> 0.4351 33 H19 -1.7229 -0.3822 1.4666 H 1 <0> 0.4442 34 O3 4.0092 0.3928 4.4435 O.co2 1 <0> -0.7503 35 N2 -1.9701 0.6023 1.5524 N.4 1 <0> -0.6280 36 H20 -2.3613 0.7692 2.4869 H 1 <0> 0.4417 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 7 1 16 5 35 1 17 7 8 2 18 7 9 am 19 9 13 1 20 9 10 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 1 28 12 30 1 29 12 31 1 30 13 14 1 31 13 15 1 32 15 16 2 33 15 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC04556774 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-4-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1627 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1009 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1529 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1337 5 C5 -2.1103 -0.1453 1.3289 C.3 1 <0> 0.0141 6 H1 -2.0441 0.9339 1.4668 H 1 <0> 0.1548 7 C6 -3.5589 -0.5588 1.2898 C.2 1 <0> 0.5139 8 O1 -3.9136 -1.5781 1.8430 O.2 1 <0> -0.5156 9 N1 -4.4602 0.2040 0.6400 N.am 1 <0> -0.5684 10 C7 -4.1675 1.4611 -0.0723 C.3 1 <0> 0.0881 11 C8 -5.5120 2.2304 -0.0877 C.3 1 <0> -0.1348 12 C9 -6.5296 1.0753 -0.2813 C.3 1 <0> -0.1079 13 C10 -5.8970 -0.0831 0.5187 C.3 1 <0> 0.0884 14 H2 -6.3490 -0.1375 1.5090 H 1 <0> 0.0844 15 C11 -6.0995 -1.3851 -0.2126 C.2 1 <0> 0.4620 16 O2 -5.1442 -2.0168 -0.5975 O.co2 1 <0> -0.6248 17 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0689 18 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0702 19 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0514 20 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0643 21 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0651 22 H8 0.7330 -1.5874 -1.2628 H 1 <0> 0.0625 23 H9 0.1910 -0.1364 -2.1398 H 1 <0> 0.0661 24 H10 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1178 25 H11 -1.4207 -1.6194 -0.0826 H 1 <0> 0.1009 26 H12 -3.4094 2.0328 0.4631 H 1 <0> 0.0725 27 H13 -3.8380 1.2526 -1.0901 H 1 <0> 0.0783 28 H14 -5.6792 2.7439 0.8591 H 1 <0> 0.0774 29 H15 -5.5520 2.9303 -0.9224 H 1 <0> 0.0887 30 H16 -7.5022 1.3452 0.1302 H 1 <0> 0.0882 31 H17 -6.6157 0.8096 -1.3349 H 1 <0> 0.0809 32 H18 -1.4848 -1.8261 2.3398 H 1 <0> 0.4443 33 H19 -0.4809 -0.5142 2.5320 H 1 <0> 0.4351 34 O3 -7.3413 -1.8431 -0.4362 O.co2 1 <0> -0.7501 35 N2 -1.4516 -0.8156 2.4639 N.4 1 <0> -0.6281 36 H20 -1.9409 -0.5684 3.3320 H 1 <0> 0.4415 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 7 1 16 5 35 1 17 7 8 2 18 7 9 am 19 9 13 1 20 9 10 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 1 28 12 30 1 29 12 31 1 30 13 14 1 31 13 15 1 32 15 16 2 33 15 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC04556775 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-4-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 0.0726 1.6185 2.5055 C.3 1 <0> -0.1651 2 C2 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1019 3 C3 -0.8659 3.5427 1.2174 C.3 1 <0> -0.1523 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1399 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0136 6 H1 0.4501 -0.3665 0.9272 H 1 <0> 0.1566 7 C6 0.8126 -0.4890 -1.1723 C.2 1 <0> 0.5179 8 O1 0.2538 -0.8652 -2.1808 O.2 1 <0> -0.5143 9 N1 2.1584 -0.5047 -1.1017 N.am 1 <0> -0.5689 10 C7 2.9632 -0.0716 0.0551 C.3 1 <0> 0.0851 11 C8 4.3420 0.3049 -0.5368 C.3 1 <0> -0.1347 12 C9 4.5086 -0.7639 -1.6491 C.3 1 <0> -0.1074 13 C10 3.0673 -0.9505 -2.1679 C.3 1 <0> 0.0890 14 H2 2.9140 -0.3466 -3.0622 H 1 <0> 0.0847 15 C11 2.8160 -2.4030 -2.4813 C.2 1 <0> 0.4637 16 O2 1.9644 -3.0126 -1.8788 O.co2 1 <0> -0.6298 17 H3 0.1660 0.5332 2.5425 H 1 <0> 0.0551 18 H4 1.0647 2.0669 2.4525 H 1 <0> 0.0702 19 H5 -0.4375 1.9701 3.4023 H 1 <0> 0.0704 20 H6 -1.7269 1.5708 1.3222 H 1 <0> 0.0658 21 H7 -1.4411 3.8281 0.3366 H 1 <0> 0.0616 22 H8 -1.3760 3.8942 2.1142 H 1 <0> 0.0667 23 H9 0.1262 3.9911 1.1644 H 1 <0> 0.0655 24 H10 1.0039 1.9031 0.0027 H 1 <0> 0.1159 25 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.0981 26 H12 2.5055 0.7948 0.5327 H 1 <0> 0.0746 27 H13 3.0699 -0.8876 0.7699 H 1 <0> 0.0775 28 H14 5.1285 0.2150 0.2125 H 1 <0> 0.0889 29 H15 4.3206 1.3092 -0.9600 H 1 <0> 0.0774 30 H16 4.8929 -1.6957 -1.2341 H 1 <0> 0.0809 31 H17 5.1595 -0.3965 -2.4425 H 1 <0> 0.0884 32 H18 -1.8094 -0.1895 -0.9585 H 1 <0> 0.4415 33 H19 -1.3909 -1.5190 -0.0512 H 1 <0> 0.4455 34 O3 3.5384 -3.0196 -3.4299 O.co2 1 <0> -0.7486 35 N2 -1.3822 -0.5011 -0.0878 N.4 1 <0> -0.6273 36 H20 -1.9250 -0.1328 0.7022 H 1 <0> 0.4355 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 7 1 16 5 35 1 17 7 8 2 18 7 9 am 19 9 13 1 20 9 10 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 1 28 12 30 1 29 12 31 1 30 13 14 1 31 13 15 1 32 15 16 2 33 15 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC01769321 15 14 0 0 0 SMALL USER_CHARGES 5-chloro-4-oxo-pentanoic acid @ATOM 1 C1 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1349 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1505 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4600 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6438 5 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.3380 6 O2 -3.8104 2.8730 0.0357 O.2 1 <0> -0.4298 7 C5 -5.0887 0.8943 0.0310 C.3 1 <0> -0.0780 8 Cl1 -6.4749 2.0472 0.0439 Cl 1 <0> -0.1606 9 H1 -2.4219 0.3601 -0.8010 H 1 <0> 0.0915 10 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.1016 11 H3 -1.3915 2.5607 0.9126 H 1 <0> 0.0712 12 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0709 13 H5 -5.1377 0.3232 -0.7884 H 1 <0> 0.1099 14 H6 -5.1338 0.2621 0.9178 H 1 <0> 0.1248 15 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7702 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 15 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 13 1 14 7 14 1 @MOLECULE ZINC03860467 46 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3334 1.2877 -0.1275 C.3 1 <0> -0.1143 2 C2 0.2614 -0.2352 0.0010 C.3 1 <0> -0.1136 3 C3 1.0609 -0.9694 -1.0932 C.3 1 <0> 0.1528 4 H1 0.5396 -0.8648 -2.0447 H 1 <0> 0.0667 5 C4 1.2212 -2.4293 -0.7810 C.2 1 <0> -0.1805 6 C5 0.7941 -2.9983 0.3227 C.2 1 <0> -0.1300 7 C6 0.0881 -2.1479 1.3220 C.3 1 <0> 0.1150 8 C7 0.8297 -0.7609 1.3414 C.3 1 <0> -0.0720 9 H2 1.9171 -0.8268 1.3776 H 1 <0> 0.1358 10 C8 0.1815 -0.0750 2.5619 C.3 1 <0> -0.1408 11 H3 -0.7705 0.3773 2.2842 H 1 <0> 0.0687 12 C9 -0.0370 -1.2101 3.5568 C.3 1 <0> -0.0332 13 C10 0.0901 -2.5673 2.7735 C.3 1 <0> -0.0622 14 H4 1.0265 -3.0652 3.0255 H 1 <0> 0.0988 15 C11 -1.1138 -3.4375 3.1390 C.3 1 <0> -0.1078 16 C12 -1.1586 -3.6101 4.6638 C.3 1 <0> -0.1328 17 C13 -1.2681 -2.2228 5.3247 C.3 1 <0> 0.1474 18 C14 -1.4501 -1.1580 4.1788 C.3 1 <0> -0.0968 19 C15 0.1078 -1.8742 5.8842 C.2 1 <0> -0.1343 20 C16 0.5301 -2.0870 7.1059 C.2 1 <0> -0.1985 21 C17 0.9075 -1.2153 4.7533 C.3 1 <0> -0.0744 22 O1 -2.3112 -2.1570 6.2992 O.3 1 <0> -0.5435 23 C18 1.1094 0.9634 3.1377 C.2 1 <0> 0.5125 24 O2 0.6572 2.0022 3.5884 O.co2 1 <0> -0.6949 25 O3 2.3122 0.7649 3.1529 O.co2 1 <0> -0.6874 26 O4 -1.2227 -1.8214 0.8459 O.3 1 <0> -0.3179 27 C19 -1.1631 -0.7658 0.0027 C.2 1 <0> 0.4956 28 O5 -2.0767 -0.3320 -0.6585 O.2 1 <0> -0.4512 29 O6 2.3550 -0.3734 -1.2035 O.3 1 <0> -0.5373 30 H5 1.3728 1.6091 -0.0617 H 1 <0> 0.0815 31 H6 -0.0806 1.5912 -1.0890 H 1 <0> 0.0580 32 H7 -0.2408 1.7477 0.6768 H 1 <0> 0.0694 33 H8 1.7189 -3.0508 -1.5106 H 1 <0> 0.1209 34 H9 0.9497 -4.0521 0.5008 H 1 <0> 0.1312 35 H10 -2.0299 -2.9543 2.7994 H 1 <0> 0.0828 36 H11 -1.0163 -4.4136 2.6639 H 1 <0> 0.0644 37 H12 -2.0243 -4.2134 4.9371 H 1 <0> 0.0710 38 H13 -0.2474 -4.1039 5.0016 H 1 <0> 0.0695 39 H14 -1.6811 -0.1616 4.5554 H 1 <0> 0.0822 40 H15 -2.2072 -1.4974 3.4718 H 1 <0> 0.0814 41 H16 -0.1223 -2.5534 7.8292 H 1 <0> 0.0946 42 H17 1.5307 -1.7961 7.3897 H 1 <0> 0.1027 43 H18 1.7908 -1.8150 4.5337 H 1 <0> 0.0745 44 H19 1.1970 -0.1961 5.0096 H 1 <0> 0.1007 45 H20 -2.2120 -2.7884 7.0249 H 1 <0> 0.3692 46 H21 2.9201 -0.7815 -1.8738 H 1 <0> 0.3762 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 27 1 7 2 3 1 8 3 4 1 9 3 5 1 10 3 29 1 11 5 6 2 12 5 33 1 13 6 7 1 14 6 34 1 15 7 13 1 16 7 8 1 17 7 26 1 18 8 9 1 19 8 10 1 20 10 11 1 21 10 12 1 22 10 23 1 23 12 18 1 24 12 21 1 25 12 13 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 35 1 30 15 36 1 31 16 17 1 32 16 37 1 33 16 38 1 34 17 18 1 35 17 19 1 36 17 22 1 37 18 39 1 38 18 40 1 39 19 20 2 40 19 21 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 22 45 1 46 23 24 2 47 23 25 1 48 26 27 1 49 27 28 2 50 29 46 1 @MOLECULE ZINC05115341 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1021 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5928 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0769 4 C3 0.0000 -0.6837 -1.1901 C.2 1 <0> 0.6517 5 N2 0.0132 -2.0466 -1.1749 N.am 1 <0> -0.6582 6 H1 0.0237 -2.5197 -0.3282 H 1 <0> 0.4177 7 C4 0.0111 -2.7422 -2.3336 C.2 1 <0> 0.5964 8 O1 0.0219 -3.9613 -2.3305 O.2 1 <0> -0.5088 9 C5 -0.0045 -2.0206 -3.5502 C.2 1 <0> -0.1495 10 C6 -0.0170 -0.6220 -3.4992 C.2 1 <0> 0.3262 11 N3 -0.0199 -0.0018 -2.3135 N.2 1 <0> -0.5711 12 N4 -0.0310 -0.1949 -4.7993 N.pl3 1 <0> -0.4564 13 C7 -0.0268 -1.3036 -5.5953 C.2 1 <0> 0.2187 14 N5 -0.0113 -2.3755 -4.8582 N.2 1 <0> -0.4178 15 C8 -0.0477 1.1978 -5.2537 C.3 1 <0> 0.3120 16 H2 -0.6450 1.8096 -4.5775 H 1 <0> 0.1221 17 C9 1.3919 1.7499 -5.3485 C.3 1 <0> 0.0800 18 H3 2.1049 0.9363 -5.4818 H 1 <0> 0.0868 19 C10 1.3647 2.6564 -6.5994 C.3 1 <0> 0.0472 20 H4 2.0643 2.2910 -7.3512 H 1 <0> 0.0871 21 C11 -0.0881 2.5448 -7.1124 C.3 1 <0> 0.0504 22 H5 -0.6921 3.3643 -6.7228 H 1 <0> 0.0994 23 O2 -0.5670 1.2816 -6.5987 O.3 1 <0> -0.3448 24 C12 -0.1144 2.5455 -8.6422 C.3 1 <0> 0.0817 25 O3 -1.4696 2.5591 -9.0953 O.3 1 <0> -0.5635 26 O4 1.6715 4.0066 -6.2461 O.3 1 <0> -0.5395 27 O5 1.7143 2.5105 -4.1825 O.3 1 <0> -0.5264 28 H6 1.0048 1.8381 0.0023 H 1 <0> 0.0619 29 H7 -0.5450 1.8219 -0.8730 H 1 <0> 0.0893 30 H8 -0.5280 1.8123 0.9069 H 1 <0> 0.0750 31 H9 -0.9979 -0.9406 1.5900 H 1 <0> 0.0697 32 H10 0.5496 -1.6879 1.1262 H 1 <0> 0.0703 33 H11 0.5371 -0.1514 2.0246 H 1 <0> 0.0923 34 H12 -0.0352 -1.2927 -6.6752 H 1 <0> 0.2218 35 H13 0.4019 3.4305 -9.0140 H 1 <0> 0.0665 36 H14 0.3842 1.6506 -9.0145 H 1 <0> 0.0615 37 H15 -1.5625 2.5603 -10.0578 H 1 <0> 0.3868 38 H16 1.6684 4.6194 -6.9942 H 1 <0> 0.3872 39 H17 2.6075 2.8811 -4.1892 H 1 <0> 0.3900 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 4 1 7 3 31 1 8 3 32 1 9 3 33 1 10 4 11 2 11 4 5 1 12 5 6 1 13 5 7 am 14 7 8 2 15 7 9 1 16 9 14 1 17 9 10 2 18 10 11 1 19 10 12 1 20 12 13 1 21 12 15 1 22 13 14 2 23 13 34 1 24 15 16 1 25 15 23 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 27 1 30 19 20 1 31 19 21 1 32 19 26 1 33 21 22 1 34 21 23 1 35 21 24 1 36 24 25 1 37 24 35 1 38 24 36 1 39 25 37 1 40 26 38 1 41 27 39 1 @MOLECULE ZINC01823084 15 14 0 0 0 SMALL USER_CHARGES 2-amino-3-sulfino-propanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.5553 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0225 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1315 4 C3 0.0665 1.1846 2.4845 C.2 1 <0> 0.4626 5 O1 -0.2591 0.2174 3.1314 O.co2 1 <0> -0.6356 6 H2 -2.0063 -0.0317 1.3735 H 1 <0> 0.4310 7 H3 -2.5835 1.3343 2.1262 H 1 <0> 0.4244 8 S1 -0.8901 1.6867 -1.4616 S.o 1 <0> 1.4345 9 O2 -0.7246 3.0939 -1.5696 O.2 1 <0> -0.9908 10 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0904 11 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0971 12 O3 1.1366 1.9076 2.8505 O.co2 1 <0> -0.7193 13 N1 -2.0755 0.9830 1.3162 N.4 1 <0> -0.6201 14 H6 -2.5882 1.2362 0.4634 H 1 <0> 0.4205 15 O4 -0.0824 1.1306 -2.6256 O.3 1 <0> -0.9935 @BOND 1 1 2 1 2 1 8 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 12 1 10 6 13 1 11 7 13 1 12 8 9 2 13 8 15 1 14 13 14 1 @MOLECULE ZINC04090655 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3531 0.0095 C.ar 1 <0> -0.0982 2 C2 1.1608 2.1032 0.0023 C.ar 1 <0> -0.1194 3 C3 2.3833 1.5126 -0.0126 C.ar 1 <0> -0.0639 4 C4 2.4767 0.1052 -0.0211 C.ar 1 <0> 0.0766 5 C5 1.2393 -0.6842 -0.0135 C.ar 1 <0> 0.0972 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0938 7 N1 1.2927 -2.0115 -0.0217 N.ar 1 <0> -0.4334 8 C7 2.4736 -2.6196 -0.0368 C.ar 1 <0> 0.1114 9 C8 2.5691 -4.0292 -0.0463 C.ar 1 <0> -0.1204 10 C9 3.7814 -4.6392 -0.0617 C.ar 1 <0> -0.0751 11 C10 4.9768 -3.9292 -0.0693 C.ar 1 <0> -0.1012 12 C11 4.9903 -2.5420 -0.0614 C.ar 1 <0> -0.0763 13 C12 3.7087 -1.8285 -0.0443 C.ar 1 <0> 0.1184 14 N2 3.6588 -0.5049 -0.0362 N.ar 1 <0> -0.3447 15 C13 6.2615 -1.8029 -0.0690 C.2 1 <0> 0.5178 16 O1 7.3230 -2.4116 -0.0825 O.co2 1 <0> -0.6865 17 O2 6.2579 -0.5793 -0.0619 O.co2 1 <0> -0.6487 18 H1 -0.9666 1.8660 0.0259 H 1 <0> 0.1287 19 H2 1.0976 3.1813 0.0083 H 1 <0> 0.1300 20 H3 3.2785 2.1166 -0.0182 H 1 <0> 0.1422 21 H4 -0.9237 -0.5601 0.0083 H 1 <0> 0.1345 22 H5 1.6694 -4.6266 -0.0410 H 1 <0> 0.1333 23 H6 3.8191 -5.7186 -0.0680 H 1 <0> 0.1293 24 H7 5.9128 -4.4679 -0.0812 H 1 <0> 0.1424 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 14 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 21 1 13 7 8 ar 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 22 1 18 10 11 ar 19 10 23 1 20 11 12 ar 21 11 24 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 15 16 2 26 15 17 1 @MOLECULE ZINC19795938 70 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -12.4049 2.0278 -1.3259 C.3 1 <0> -0.1088 2 C2 -11.2432 1.0883 -1.5171 C.2 1 <0> -0.0614 3 C3 -11.3743 0.0410 -2.3725 C.2 1 <0> 0.0009 4 C4 -10.2845 -0.8306 -2.5916 C.2 1 <0> 0.3824 5 O1 -10.4174 -1.8053 -3.3180 O.2 1 <0> -0.4987 6 C5 -9.0435 -0.5717 -1.9793 C.2 1 <0> -0.2558 7 C6 -8.9124 0.4583 -1.1031 C.2 1 <0> 0.0326 8 C7 -10.0350 1.2666 -0.8004 C.2 1 <0> -0.1225 9 C8 -9.9415 2.2203 0.2157 C.2 1 <0> 0.0273 10 C9 -8.7707 2.3245 0.9779 C.2 1 <0> -0.2062 11 C10 -7.6609 1.6271 0.7055 C.2 1 <0> 0.0258 12 C11 -7.5604 0.7314 -0.4931 C.3 1 <0> -0.0014 13 C12 -6.8770 -0.5893 -0.1596 C.3 1 <0> -0.0977 14 C13 -5.6736 -0.4130 0.7612 C.3 1 <0> -0.1173 15 C14 -6.0604 0.3382 2.0406 C.3 1 <0> -0.0201 16 C15 -6.4828 1.7587 1.6492 C.3 1 <0> -0.0218 17 C16 -6.8890 2.5162 2.9124 C.3 1 <0> -0.1075 18 C17 -5.6835 2.6488 3.8346 C.3 1 <0> -0.1050 19 C18 -5.0880 1.2946 4.2117 C.3 1 <0> -0.0395 20 C19 -4.9108 0.3649 3.0296 C.3 1 <0> -0.0371 21 H1 -4.0361 0.7925 2.4575 H 1 <0> 0.0426 22 C20 -4.4489 -1.0242 3.4190 C.3 1 <0> -0.0956 23 C21 -4.8581 -1.5886 4.7588 C.3 1 <0> -0.1169 24 C22 -5.2365 -0.5960 5.8400 C.3 1 <0> -0.0949 25 C23 -5.9152 0.6562 5.3186 C.3 1 <0> -0.0984 26 C24 -3.6448 -2.3985 5.2939 C.3 1 <0> -0.1274 27 C25 -5.9768 -2.5991 4.5823 C.2 1 <0> 0.5064 28 O2 -6.6860 -2.8949 5.5289 O.co2 1 <0> -0.6987 29 O3 -6.1663 -3.1149 3.4940 O.co2 1 <0> -0.6900 30 C26 -3.6836 1.5948 4.7871 C.3 1 <0> -0.1442 31 C27 -5.3389 2.5220 0.9798 C.3 1 <0> -0.1477 32 C28 -7.2810 -0.3781 2.6374 C.3 1 <0> -0.1633 33 C29 -6.7499 1.4270 -1.5938 C.3 1 <0> -0.1367 34 O4 -12.5602 -0.1646 -3.0110 O.3 1 <0> -0.4690 35 H2 -12.3257 2.8524 -2.0343 H 1 <0> 0.0720 36 H3 -13.3381 1.4909 -1.4960 H 1 <0> 0.0757 37 H4 -12.3915 2.4199 -0.3089 H 1 <0> 0.0658 38 H5 -8.1912 -1.1918 -2.2233 H 1 <0> 0.1409 39 H6 -10.7573 2.8893 0.4364 H 1 <0> 0.1359 40 H7 -8.7763 3.0047 1.8178 H 1 <0> 0.1353 41 H8 -7.5909 -1.2970 0.2548 H 1 <0> 0.0798 42 H9 -6.5118 -1.0292 -1.1054 H 1 <0> 0.0656 43 H10 -5.3126 -1.4097 1.0483 H 1 <0> 0.0839 44 H11 -4.8605 0.0892 0.2484 H 1 <0> 0.0603 45 H12 -7.2256 3.5215 2.6221 H 1 <0> 0.0565 46 H13 -7.7078 2.0245 3.4236 H 1 <0> 0.0721 47 H14 -4.9232 3.2907 3.3971 H 1 <0> 0.0620 48 H15 -6.0169 3.1378 4.7667 H 1 <0> 0.0538 49 H16 -4.7822 -1.7341 2.6379 H 1 <0> 0.0861 50 H17 -3.3426 -1.0520 3.3465 H 1 <0> 0.0301 51 H18 -5.9404 -1.0980 6.5343 H 1 <0> 0.0703 52 H19 -4.3561 -0.3356 6.4406 H 1 <0> 0.0401 53 H20 -5.9808 1.3833 6.1492 H 1 <0> 0.0405 54 H21 -6.9309 0.4562 4.9983 H 1 <0> 0.0696 55 H22 -2.7845 -1.7375 5.3988 H 1 <0> 0.0366 56 H23 -3.8940 -2.8275 6.2645 H 1 <0> 0.0463 57 H24 -3.4049 -3.1988 4.5938 H 1 <0> 0.0445 58 H25 -3.7791 2.2408 5.6599 H 1 <0> 0.0470 59 H26 -3.2026 0.6608 5.0773 H 1 <0> 0.0614 60 H27 -3.0798 2.0945 4.0296 H 1 <0> 0.0447 61 H28 -5.6342 3.5603 0.8289 H 1 <0> 0.0537 62 H29 -4.4552 2.4845 1.6168 H 1 <0> 0.0701 63 H30 -5.1120 2.0652 0.0165 H 1 <0> 0.0656 64 H31 -7.1809 -1.4531 2.4869 H 1 <0> 0.0918 65 H32 -7.3416 -0.1648 3.7046 H 1 <0> 0.0660 66 H33 -8.1866 -0.0250 2.1442 H 1 <0> 0.0360 67 H34 -7.1355 2.4349 -1.7470 H 1 <0> 0.0595 68 H35 -5.7028 1.4799 -1.2956 H 1 <0> 0.0779 69 H36 -6.8354 0.8604 -2.5211 H 1 <0> 0.0692 70 H37 -12.5622 -0.9319 -3.5995 H 1 <0> 0.3991 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 34 1 9 4 5 2 10 4 6 1 11 6 7 2 12 6 38 1 13 7 12 1 14 7 8 1 15 8 9 2 16 9 10 1 17 9 39 1 18 10 11 2 19 10 40 1 20 11 16 1 21 11 12 1 22 12 13 1 23 12 33 1 24 13 14 1 25 13 41 1 26 13 42 1 27 14 15 1 28 14 43 1 29 14 44 1 30 15 20 1 31 15 16 1 32 15 32 1 33 16 17 1 34 16 31 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 1 39 18 47 1 40 18 48 1 41 19 25 1 42 19 20 1 43 19 30 1 44 20 21 1 45 20 22 1 46 22 23 1 47 22 49 1 48 22 50 1 49 23 24 1 50 23 26 1 51 23 27 1 52 24 25 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 26 57 1 60 27 28 2 61 27 29 1 62 30 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 33 69 1 74 34 70 1 @MOLECULE ZINC03875383 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2052 1.4982 0.1222 C.3 1 <0> -0.1549 2 C2 0.0008 -0.0133 0.0018 C.3 1 <0> -0.0847 3 H1 -1.0656 -0.2383 0.0192 H 1 <0> 0.0754 4 C3 0.6894 -0.7160 1.1736 C.3 1 <0> -0.1175 5 C4 0.0031 -0.3176 2.4817 C.3 1 <0> -0.1214 6 C5 0.6918 -1.0203 3.6534 C.3 1 <0> -0.1151 7 C6 0.0055 -0.6219 4.9616 C.3 1 <0> -0.0982 8 C7 -1.4319 -1.1460 4.9636 C.3 1 <0> -0.1493 9 C8 0.7696 -1.2243 6.1424 C.3 1 <0> -0.1490 10 C9 0.6045 -0.5064 -1.3147 C.3 1 <0> -0.0723 11 H2 1.6550 -0.2225 -1.3775 H 1 <0> 0.0690 12 C10 0.4563 -2.0440 -1.4305 C.3 1 <0> -0.1205 13 C11 -0.3345 -2.3103 -2.7404 C.3 1 <0> -0.1165 14 C12 -0.0564 -1.0524 -3.5705 C.3 1 <0> -0.0829 15 H3 0.9532 -1.0842 -3.9801 H 1 <0> 0.0715 16 C13 -0.1693 0.0659 -2.4981 C.3 1 <0> -0.0547 17 C14 0.3845 1.3358 -3.1159 C.3 1 <0> -0.1065 18 C15 -0.5453 1.7164 -4.2785 C.3 1 <0> -0.1202 19 C16 -0.6557 0.5932 -5.3058 C.3 1 <0> -0.0668 20 H4 0.3219 0.4517 -5.7668 H 1 <0> 0.0626 21 C17 -1.0608 -0.7497 -4.6679 C.3 1 <0> -0.0688 22 H5 -2.0643 -0.6727 -4.2496 H 1 <0> 0.0811 23 C18 -0.9950 -1.8443 -5.7388 C.3 1 <0> -0.0827 24 C19 -1.8632 -1.4532 -6.8990 C.2 1 <0> -0.1539 25 C20 -2.1362 -0.2162 -7.1944 C.2 1 <0> -0.1059 26 C21 -1.6444 0.9858 -6.3910 C.3 1 <0> -0.0115 27 C22 -0.9979 1.9889 -7.3506 C.3 1 <0> -0.1054 28 C23 -1.9995 2.3622 -8.4453 C.3 1 <0> -0.1127 29 C24 -2.3551 1.1202 -9.2644 C.3 1 <0> 0.1096 30 H6 -1.4443 0.6787 -9.6690 H 1 <0> 0.0484 31 C25 -3.0207 0.0577 -8.3993 C.3 1 <0> -0.1197 32 O1 -3.2229 1.4899 -10.3379 O.3 1 <0> -0.5681 33 C26 -2.8321 1.6835 -5.7252 C.3 1 <0> -0.1485 34 C27 -1.6357 0.2673 -2.1111 C.3 1 <0> -0.1509 35 H7 1.2717 1.7178 0.1713 H 1 <0> 0.0513 36 H8 -0.2282 1.9937 -0.7465 H 1 <0> 0.0627 37 H9 -0.2823 1.8598 1.0275 H 1 <0> 0.0527 38 H10 0.6202 -1.7957 1.0411 H 1 <0> 0.0630 39 H11 1.7380 -0.4207 1.2088 H 1 <0> 0.0581 40 H12 0.0723 0.7621 2.6141 H 1 <0> 0.0617 41 H13 -1.0455 -0.6129 2.4465 H 1 <0> 0.0618 42 H14 0.6226 -2.1000 3.5210 H 1 <0> 0.0599 43 H15 1.7404 -0.7250 3.6887 H 1 <0> 0.0595 44 H16 -0.0036 0.4644 5.0509 H 1 <0> 0.0675 45 H17 -1.9208 -0.8621 5.8956 H 1 <0> 0.0519 46 H18 -1.9763 -0.7168 4.1224 H 1 <0> 0.0563 47 H19 -1.4227 -2.2323 4.8743 H 1 <0> 0.0531 48 H20 1.7937 -0.8510 6.1409 H 1 <0> 0.0532 49 H21 0.2808 -0.9405 7.0743 H 1 <0> 0.0534 50 H22 0.7788 -2.3106 6.0530 H 1 <0> 0.0535 51 H23 1.4394 -2.5115 -1.4853 H 1 <0> 0.0601 52 H24 -0.0958 -2.4321 -0.5746 H 1 <0> 0.0661 53 H25 0.0451 -3.1980 -3.2464 H 1 <0> 0.0614 54 H26 -1.4003 -2.4087 -2.5343 H 1 <0> 0.0659 55 H27 0.3978 2.1344 -2.3742 H 1 <0> 0.0676 56 H28 1.3928 1.1580 -3.4896 H 1 <0> 0.0604 57 H29 -1.5373 1.9350 -3.8831 H 1 <0> 0.0744 58 H30 -0.1550 2.6086 -4.7681 H 1 <0> 0.0597 59 H31 0.0345 -1.9609 -6.0774 H 1 <0> 0.0718 60 H32 -1.3500 -2.7857 -5.3195 H 1 <0> 0.0704 61 H33 -2.2800 -2.2346 -7.5171 H 1 <0> 0.1031 62 H34 -0.7099 2.8848 -6.8005 H 1 <0> 0.0732 63 H35 -0.1139 1.5406 -7.8041 H 1 <0> 0.0635 64 H36 -2.9028 2.7658 -7.9880 H 1 <0> 0.0741 65 H37 -1.5581 3.1140 -9.0996 H 1 <0> 0.0708 66 H38 -3.1818 -0.8666 -8.9542 H 1 <0> 0.0725 67 H39 -3.9783 0.4594 -8.0681 H 1 <0> 0.0760 68 H40 -3.4898 0.7501 -10.9004 H 1 <0> 0.3779 69 H41 -2.4830 2.5710 -5.1975 H 1 <0> 0.0653 70 H42 -3.5558 1.9747 -6.4865 H 1 <0> 0.0567 71 H43 -3.3038 1.0019 -5.0173 H 1 <0> 0.0547 72 H44 -1.7075 1.0469 -1.3526 H 1 <0> 0.0596 73 H45 -2.2065 0.5631 -2.9913 H 1 <0> 0.0613 74 H46 -2.0379 -0.6645 -1.7135 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC02516840 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1567 1.5156 0.0889 C.3 1 <0> -0.1546 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0831 3 H1 -1.0558 -0.2643 0.0383 H 1 <0> 0.0736 4 C3 0.7290 -0.6588 1.1784 C.3 1 <0> -0.1158 5 C4 0.0464 -0.2566 2.4873 C.3 1 <0> -0.1222 6 C5 0.7733 -0.9113 3.6637 C.3 1 <0> -0.1150 7 C6 0.0907 -0.5092 4.9726 C.3 1 <0> -0.0982 8 C7 -1.3280 -1.0812 5.0045 C.3 1 <0> -0.1493 9 C8 0.8898 -1.0610 6.1550 C.3 1 <0> -0.1490 10 C9 0.6054 -0.5038 -1.3122 C.3 1 <0> -0.0732 11 H2 1.6563 -0.2233 -1.3837 H 1 <0> 0.0716 12 C10 0.4370 -2.0420 -1.4444 C.3 1 <0> -0.1172 13 C11 0.1347 -2.3216 -2.9378 C.3 1 <0> -0.1150 14 C12 0.2237 -0.9645 -3.6277 C.3 1 <0> -0.0835 15 H3 1.2528 -0.7733 -3.9319 H 1 <0> 0.0681 16 C13 -0.1830 0.0364 -2.5110 C.3 1 <0> -0.0546 17 C14 0.2166 1.4207 -2.9909 C.3 1 <0> -0.1100 18 C15 -0.6391 1.7347 -4.2277 C.3 1 <0> -0.1207 19 C16 -0.4528 0.6912 -5.3253 C.3 1 <0> -0.0645 20 H4 0.5770 0.7445 -5.6785 H 1 <0> 0.0633 21 C17 -0.7074 -0.7393 -4.8031 C.3 1 <0> -0.0668 22 H5 -1.7449 -0.8525 -4.4886 H 1 <0> 0.0797 23 C18 -0.3652 -1.7238 -5.9270 C.3 1 <0> -0.0820 24 C19 -1.1726 -1.3831 -7.1454 C.2 1 <0> -0.1606 25 C20 -1.6167 -0.1853 -7.3905 C.2 1 <0> -0.0938 26 C21 -1.3754 1.0007 -6.4923 C.3 1 <0> -0.0101 27 C22 -0.8165 2.1713 -7.3059 C.3 1 <0> -0.1009 28 C23 -1.7456 2.4586 -8.4870 C.3 1 <0> -0.1156 29 C24 -1.7869 1.2446 -9.4167 C.3 1 <0> 0.1080 30 H6 -2.3958 1.4765 -10.2905 H 1 <0> 0.0530 31 C25 -2.4168 0.0387 -8.6626 C.3 1 <0> -0.1200 32 O1 -0.4596 0.9186 -9.8339 O.3 1 <0> -0.5587 33 C26 -2.7297 1.4351 -5.9285 C.3 1 <0> -0.1502 34 C27 -1.6871 -0.0421 -2.2423 C.3 1 <0> -0.1446 35 H7 1.1965 1.7861 -0.0949 H 1 <0> 0.0522 36 H8 -0.4795 1.9889 -0.6590 H 1 <0> 0.0610 37 H9 -0.1367 1.8545 1.0825 H 1 <0> 0.0541 38 H10 0.6948 -1.7427 1.0688 H 1 <0> 0.0615 39 H11 1.7674 -0.3277 1.1935 H 1 <0> 0.0583 40 H12 0.0806 0.8273 2.5969 H 1 <0> 0.0625 41 H13 -0.9920 -0.5877 2.4722 H 1 <0> 0.0619 42 H14 0.7391 -1.9953 3.5541 H 1 <0> 0.0599 43 H15 1.8117 -0.5803 3.6788 H 1 <0> 0.0596 44 H16 0.0459 0.5778 5.0400 H 1 <0> 0.0675 45 H17 -1.8143 -0.7947 5.9370 H 1 <0> 0.0519 46 H18 -1.8973 -0.6881 4.1622 H 1 <0> 0.0563 47 H19 -1.2832 -2.1681 4.9372 H 1 <0> 0.0531 48 H20 1.9005 -0.6535 6.1322 H 1 <0> 0.0532 49 H21 0.4035 -0.7745 7.0874 H 1 <0> 0.0533 50 H22 0.9346 -2.1480 6.0876 H 1 <0> 0.0535 51 H23 1.3570 -2.5459 -1.1482 H 1 <0> 0.0592 52 H24 -0.3927 -2.3822 -0.8246 H 1 <0> 0.0634 53 H25 0.8760 -3.0051 -3.3517 H 1 <0> 0.0602 54 H26 -0.8669 -2.7370 -3.0491 H 1 <0> 0.0625 55 H27 0.0231 2.1551 -2.2091 H 1 <0> 0.0716 56 H28 1.2733 1.4307 -3.2580 H 1 <0> 0.0603 57 H29 -1.6891 1.7598 -3.9361 H 1 <0> 0.0729 58 H30 -0.3564 2.7131 -4.6162 H 1 <0> 0.0586 59 H31 0.6967 -1.6528 -6.1623 H 1 <0> 0.0702 60 H32 -0.6007 -2.7386 -5.6062 H 1 <0> 0.0674 61 H33 -1.3950 -2.1692 -7.8519 H 1 <0> 0.0993 62 H34 -0.7501 3.0557 -6.6721 H 1 <0> 0.0633 63 H35 0.1755 1.9149 -7.6777 H 1 <0> 0.0712 64 H36 -2.7495 2.6661 -8.1167 H 1 <0> 0.0778 65 H37 -1.3763 3.3242 -9.0369 H 1 <0> 0.0677 66 H38 -2.3667 -0.8517 -9.2893 H 1 <0> 0.0688 67 H39 -3.4554 0.2524 -8.4102 H 1 <0> 0.0800 68 H40 -0.4097 0.1565 -10.4270 H 1 <0> 0.3748 69 H41 -2.5978 2.3227 -5.3096 H 1 <0> 0.0626 70 H42 -3.4092 1.6627 -6.7499 H 1 <0> 0.0542 71 H43 -3.1471 0.6296 -5.3243 H 1 <0> 0.0537 72 H44 -1.9343 0.5729 -1.3770 H 1 <0> 0.0570 73 H45 -2.2314 0.3215 -3.1139 H 1 <0> 0.0609 74 H46 -1.9673 -1.0768 -2.0446 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC04474696 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4699 3.0103 1.6795 C.3 1 <0> -0.1538 2 C2 1.1470 1.5224 1.8304 C.3 1 <0> -0.1261 3 C3 2.2011 0.8593 2.7193 C.3 1 <0> -0.1213 4 C4 1.8782 -0.6286 2.8702 C.3 1 <0> -0.1147 5 C5 2.9323 -1.2916 3.7591 C.3 1 <0> -0.1013 6 C6 2.6142 -2.7572 3.9077 C.2 1 <0> -0.1643 7 C7 3.5316 -3.6560 3.6493 C.2 1 <0> -0.1477 8 C8 4.9477 -3.2268 3.3638 C.3 1 <0> -0.0833 9 C9 5.8898 -3.9597 4.2837 C.2 1 <0> -0.1590 10 C10 6.9144 -4.6095 3.7897 C.2 1 <0> -0.1439 11 C11 7.2468 -4.4906 2.3247 C.3 1 <0> -0.0848 12 C12 8.6877 -4.0777 2.1683 C.2 1 <0> -0.1631 13 C13 9.4920 -4.7809 1.4103 C.2 1 <0> -0.1393 14 C14 8.9417 -5.8950 0.5577 C.3 1 <0> -0.0841 15 C15 9.3779 -5.6965 -0.8711 C.2 1 <0> -0.1735 16 C16 9.9891 -6.6633 -1.5096 C.2 1 <0> -0.1364 17 C17 10.1105 -8.0256 -0.8767 C.3 1 <0> -0.1061 18 C18 9.5949 -9.0878 -1.8497 C.3 1 <0> -0.0866 19 C19 9.7182 -10.4708 -1.2070 C.3 1 <0> -0.1839 20 C20 9.2103 -11.5171 -2.1654 C.2 1 <0> 0.4876 21 O1 8.7888 -11.1872 -3.2608 O.co2 1 <0> -0.6995 22 O2 9.2209 -12.6935 -1.8453 O.co2 1 <0> -0.7093 23 H1 2.4534 3.1242 1.2236 H 1 <0> 0.0536 24 H2 0.7189 3.4826 1.0462 H 1 <0> 0.0527 25 H3 1.4674 3.4840 2.6612 H 1 <0> 0.0526 26 H4 0.1635 1.4084 2.2863 H 1 <0> 0.0599 27 H5 1.1495 1.0487 0.8487 H 1 <0> 0.0612 28 H6 3.1846 0.9733 2.2634 H 1 <0> 0.0615 29 H7 2.1986 1.3330 3.7010 H 1 <0> 0.0604 30 H8 0.8947 -0.7425 3.3261 H 1 <0> 0.0607 31 H9 1.8807 -1.1023 1.8885 H 1 <0> 0.0628 32 H10 3.9158 -1.1777 3.3032 H 1 <0> 0.0761 33 H11 2.9298 -0.8179 4.7408 H 1 <0> 0.0669 34 H12 1.6300 -3.0664 4.2272 H 1 <0> 0.1077 35 H13 3.2730 -4.7045 3.6409 H 1 <0> 0.1094 36 H14 5.1962 -3.4599 2.3284 H 1 <0> 0.0847 37 H15 5.0419 -2.1533 3.5273 H 1 <0> 0.0820 38 H16 5.7203 -3.9492 5.3503 H 1 <0> 0.1078 39 H17 7.5209 -5.2304 4.4324 H 1 <0> 0.1100 40 H18 7.0897 -5.4528 1.8372 H 1 <0> 0.0870 41 H19 6.6022 -3.7411 1.8655 H 1 <0> 0.0813 42 H20 9.0572 -3.2020 2.6812 H 1 <0> 0.1066 43 H21 10.5496 -4.5623 1.3965 H 1 <0> 0.1084 44 H22 9.3168 -6.8511 0.9226 H 1 <0> 0.0873 45 H23 7.8529 -5.8882 0.6094 H 1 <0> 0.0803 46 H24 9.1867 -4.7572 -1.3685 H 1 <0> 0.1044 47 H25 10.4060 -6.4842 -2.4897 H 1 <0> 0.1075 48 H26 11.1560 -8.2251 -0.6416 H 1 <0> 0.0642 49 H27 9.5202 -8.0546 0.0392 H 1 <0> 0.0699 50 H28 8.5494 -8.8883 -2.0848 H 1 <0> 0.0589 51 H29 10.1852 -9.0588 -2.7655 H 1 <0> 0.0587 52 H30 10.7637 -10.6704 -0.9719 H 1 <0> 0.0549 53 H31 9.1279 -10.4999 -0.2912 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 2 25 9 38 1 26 10 11 1 27 10 39 1 28 11 12 1 29 11 40 1 30 11 41 1 31 12 13 2 32 12 42 1 33 13 14 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 16 2 39 15 46 1 40 16 17 1 41 16 47 1 42 17 18 1 43 17 48 1 44 17 49 1 45 18 19 1 46 18 50 1 47 18 51 1 48 19 20 1 49 19 52 1 50 19 53 1 51 20 21 2 52 20 22 1 @MOLECULE ZINC01530464 27 27 0 0 0 SMALL USER_CHARGES 2-amino-3-(4-phosphonooxyphenyl)-propanoic acid @ATOM 1 C1 -1.0424 -0.9570 -2.9750 C.ar 1 <0> -0.0882 2 C2 -1.7767 -0.5951 -4.0877 C.ar 1 <0> -0.1408 3 C3 -1.5371 0.6216 -4.7098 C.ar 1 <0> 0.1927 4 C4 -0.5641 1.4743 -4.2091 C.ar 1 <0> -0.1456 5 C5 0.1636 1.1103 -3.0927 C.ar 1 <0> -0.1233 6 C6 -0.0771 -0.1029 -2.4745 C.ar 1 <0> -0.1737 7 C7 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0658 8 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0091 9 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1372 10 C9 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4600 11 O1 1.4853 0.2294 1.8179 O.co2 1 <0> -0.6273 12 O2 -2.2546 0.9776 -5.8077 O.3 1 <0> -0.6623 13 P1 -1.5958 0.5103 -7.2004 P.3 1 <0> 2.0835 14 O3 -1.3626 -0.9509 -7.1701 O.2 1 <0> -1.1380 15 H2 -1.2252 -1.9061 -2.4931 H 1 <0> 0.1214 16 H3 -2.5336 -1.2606 -4.4757 H 1 <0> 0.1283 17 H4 -0.3760 2.4222 -4.6914 H 1 <0> 0.1299 18 H5 0.9209 1.7739 -2.7022 H 1 <0> 0.1118 19 H6 1.7103 -0.0491 -1.3098 H 1 <0> 0.0830 20 H7 0.8116 -1.5829 -1.2198 H 1 <0> 0.1115 21 H8 0.9191 1.8392 0.0032 H 1 <0> 0.4301 22 H9 -0.5563 1.8234 -0.7642 H 1 <0> 0.4263 23 O4 0.5421 -1.7619 1.6494 O.co2 1 <0> -0.7108 24 N1 -0.0294 1.4689 0.0323 N.4 1 <0> -0.6244 25 H10 -0.4837 1.7790 0.8993 H 1 <0> 0.4280 26 O5 -2.5924 0.8696 -8.4128 O.3 1 <0> -1.1620 27 O6 -0.1942 1.2732 -7.4138 O.3 1 <0> -1.1724 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 24 1 19 10 11 2 20 10 23 1 21 12 13 1 22 13 14 2 23 13 26 1 24 13 27 1 25 21 24 1 26 22 24 1 27 24 25 1 @MOLECULE ZINC13549397 22 21 0 0 0 SMALL USER_CHARGES (2R,4S)-2-amino-4-methylsulfanyl-pentanedioic acid @ATOM 1 C1 0.0356 0.8699 2.8583 C.3 1 <0> -0.1107 2 S1 -0.8618 1.6708 1.5005 S.3 1 <0> -0.2634 3 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1058 4 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0975 5 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0887 6 C4 -2.1465 0.9639 -1.2860 C.3 1 <0> -0.0151 7 H2 -2.0571 -0.1217 -1.2468 H 1 <0> 0.1308 8 C5 -2.8290 1.3658 -2.5681 C.2 1 <0> 0.4630 9 O1 -3.6416 2.2600 -2.5653 O.co2 1 <0> -0.6217 10 C6 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4696 11 O2 2.3262 0.8488 0.1661 O.co2 1 <0> -0.6237 12 H3 -0.4071 1.1642 3.8099 H 1 <0> 0.1024 13 H4 -0.0280 -0.2126 2.7473 H 1 <0> 0.0807 14 H5 1.0812 1.1768 2.8337 H 1 <0> 0.0950 15 H6 -0.8452 2.6775 -1.1811 H 1 <0> 0.1005 16 H7 -0.1944 1.3168 -2.1261 H 1 <0> 0.1217 17 H8 -3.0371 2.4358 -0.1552 H 1 <0> 0.4256 18 H9 -3.8423 0.9811 -0.1189 H 1 <0> 0.4113 19 O3 -2.5343 0.7303 -3.7131 O.co2 1 <0> -0.7129 20 N1 -2.9249 1.4239 -0.1225 N.4 1 <0> -0.6278 21 H10 -2.4269 1.1697 0.7387 H 1 <0> 0.4006 22 O4 1.6326 2.9148 -0.1997 O.co2 1 <0> -0.7289 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 15 1 11 5 16 1 12 6 7 1 13 6 8 1 14 6 20 1 15 8 9 2 16 8 19 1 17 10 11 2 18 10 22 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC12493972 82 85 0 0 0 SMALL USER_CHARGES (3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -0.3178 6.9449 0.5382 C.3 1 <0> -0.1554 2 C2 -0.3518 5.4183 0.4428 C.3 1 <0> -0.1232 3 C3 -1.8051 4.9400 0.4355 C.3 1 <0> -0.0819 4 H1 -2.3258 5.3466 1.3024 H 1 <0> 0.0668 5 C4 -1.8393 3.4114 0.4908 C.3 1 <0> -0.1180 6 C5 -1.2635 2.9363 1.8263 C.3 1 <0> -0.1185 7 C6 -1.2976 1.4077 1.8816 C.3 1 <0> -0.0840 8 H2 -2.3144 1.0601 1.6984 H 1 <0> 0.0746 9 C7 -0.3633 0.8377 0.8124 C.3 1 <0> -0.1546 10 C8 -0.8389 0.9370 3.2632 C.3 1 <0> -0.0716 11 H3 0.2011 1.2168 3.4309 H 1 <0> 0.0679 12 C9 -1.7441 1.5431 4.3646 C.3 1 <0> -0.1198 13 C10 -2.3400 0.3437 5.1514 C.3 1 <0> -0.1155 14 C11 -1.3211 -0.7725 4.8968 C.3 1 <0> -0.0824 15 H4 -0.4255 -0.6131 5.4973 H 1 <0> 0.0690 16 C12 -1.0065 -0.5735 3.3893 C.3 1 <0> -0.0542 17 C13 0.2083 -1.4197 3.0629 C.3 1 <0> -0.1060 18 C14 -0.1618 -2.8810 3.2763 C.3 1 <0> -0.1198 19 C15 -0.6568 -3.1305 4.6966 C.3 1 <0> -0.0686 20 H5 0.1700 -2.9487 5.3832 H 1 <0> 0.0685 21 C16 -1.8202 -2.1956 5.0616 C.3 1 <0> -0.0737 22 H6 -2.6705 -2.3663 4.4014 H 1 <0> 0.0816 23 C17 -2.2331 -2.4500 6.5120 C.3 1 <0> -0.1152 24 C18 -2.6815 -3.9048 6.6667 C.3 1 <0> -0.1185 25 C19 -1.5265 -4.8377 6.2966 C.3 1 <0> -0.0682 26 H7 -1.8447 -5.8740 6.4103 H 1 <0> 0.0759 27 C20 -1.1146 -4.5858 4.8439 C.3 1 <0> -0.0447 28 C21 0.0421 -5.5178 4.4763 C.3 1 <0> -0.1055 29 C22 1.2324 -5.2449 5.3982 C.3 1 <0> -0.1536 30 C23 0.8207 -5.4941 6.8505 C.3 1 <0> 0.1050 31 H8 1.6681 -5.2974 7.5072 H 1 <0> 0.0496 32 C24 -0.3367 -4.5641 7.2192 C.3 1 <0> -0.1101 33 O1 0.4063 -6.8533 7.0016 O.3 1 <0> -0.5631 34 C25 -2.3050 -4.8538 3.9209 C.3 1 <0> -0.1461 35 C26 -2.1981 -1.0338 2.5472 C.3 1 <0> -0.1510 36 C27 -2.4934 5.4195 -0.8440 C.3 1 <0> -0.0938 37 C28 -1.8289 4.7648 -2.0567 C.3 1 <0> -0.1512 38 C29 -3.9732 5.0329 -0.8027 C.3 1 <0> -0.1506 39 H9 -0.7438 7.2589 1.4912 H 1 <0> 0.0516 40 H10 0.7137 7.2903 0.4699 H 1 <0> 0.0511 41 H11 -0.8992 7.3730 -0.2783 H 1 <0> 0.0556 42 H12 0.1676 4.9890 1.2995 H 1 <0> 0.0631 43 H13 0.1398 5.1007 -0.4767 H 1 <0> 0.0629 44 H14 -1.2438 3.0048 -0.3267 H 1 <0> 0.0659 45 H15 -2.8692 3.0673 0.3961 H 1 <0> 0.0622 46 H16 -1.8590 3.3428 2.6438 H 1 <0> 0.0617 47 H17 -0.2336 3.2804 1.9210 H 1 <0> 0.0610 48 H18 -0.3221 -0.2474 0.9070 H 1 <0> 0.0627 49 H19 0.6360 1.2522 0.9448 H 1 <0> 0.0507 50 H20 -0.7384 1.1023 -0.1762 H 1 <0> 0.0519 51 H21 -1.1529 2.1710 5.0311 H 1 <0> 0.0591 52 H22 -2.5445 2.1277 3.9111 H 1 <0> 0.0656 53 H23 -3.3183 0.0707 4.7559 H 1 <0> 0.0652 54 H24 -2.4053 0.5711 6.2154 H 1 <0> 0.0605 55 H25 0.5055 -1.2577 2.0268 H 1 <0> 0.0660 56 H26 1.0304 -1.1611 3.7302 H 1 <0> 0.0571 57 H27 0.7119 -3.5051 3.0882 H 1 <0> 0.0599 58 H28 -0.9490 -3.1497 2.5718 H 1 <0> 0.0663 59 H29 -1.3853 -2.2592 7.1700 H 1 <0> 0.0605 60 H30 -3.0558 -1.7860 6.7774 H 1 <0> 0.0594 61 H31 -2.9777 -4.0857 7.6999 H 1 <0> 0.0585 62 H32 -3.5283 -4.0959 6.0075 H 1 <0> 0.0641 63 H33 0.3359 -5.3418 3.4415 H 1 <0> 0.0623 64 H34 -0.2777 -6.5534 4.5924 H 1 <0> 0.0656 65 H35 1.5506 -4.2087 5.2834 H 1 <0> 0.0732 66 H36 2.0556 -5.9090 5.1348 H 1 <0> 0.0606 67 H37 -0.0199 -3.5274 7.1056 H 1 <0> 0.0796 68 H38 -0.6306 -4.7426 8.2536 H 1 <0> 0.0651 69 H39 1.0917 -7.4999 6.7844 H 1 <0> 0.3742 70 H40 -3.1269 -4.1886 4.1856 H 1 <0> 0.0606 71 H41 -2.0107 -4.6741 2.8869 H 1 <0> 0.0548 72 H42 -2.6255 -5.8896 4.0327 H 1 <0> 0.0520 73 H43 -1.9814 -0.8710 1.4914 H 1 <0> 0.0588 74 H44 -2.3783 -2.0945 2.7218 H 1 <0> 0.0618 75 H45 -3.0836 -0.4637 2.8284 H 1 <0> 0.0540 76 H46 -2.4030 6.5030 -0.9211 H 1 <0> 0.0699 77 H47 -1.9194 3.6813 -1.9797 H 1 <0> 0.0570 78 H48 -2.3193 5.1064 -2.9683 H 1 <0> 0.0502 79 H49 -0.7747 5.0402 -2.0862 H 1 <0> 0.0557 80 H50 -4.0637 3.9577 -0.6488 H 1 <0> 0.0574 81 H51 -4.4636 5.5597 0.0159 H 1 <0> 0.0519 82 H52 -4.4466 5.3061 -1.7458 H 1 <0> 0.0520 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 36 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 48 1 21 9 49 1 22 9 50 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 51 1 28 12 52 1 29 13 14 1 30 13 53 1 31 13 54 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 35 1 37 17 18 1 38 17 55 1 39 17 56 1 40 18 19 1 41 18 57 1 42 18 58 1 43 19 20 1 44 19 27 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 59 1 50 23 60 1 51 24 25 1 52 24 61 1 53 24 62 1 54 25 26 1 55 25 32 1 56 25 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 63 1 61 28 64 1 62 29 30 1 63 29 65 1 64 29 66 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 67 1 69 32 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 @MOLECULE ZINC13549400 22 21 0 0 0 SMALL USER_CHARGES (2R,4R)-2-amino-4-methylsulfanyl-pentanedioic acid @ATOM 1 C1 -0.3594 7.4778 0.4413 C.3 1 <0> -0.1169 2 S1 -0.5093 5.6707 0.4911 S.3 1 <0> -0.2462 3 C2 0.9530 5.1345 1.4212 C.3 1 <0> -0.1078 4 H1 1.8506 5.5330 0.9483 H 1 <0> 0.0735 5 C3 1.0180 3.6060 1.4324 C.3 1 <0> -0.0873 6 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.0198 7 H2 0.4562 3.4914 -0.6442 H 1 <0> 0.1445 8 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4614 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6266 10 C6 0.8626 5.6439 2.8366 C.2 1 <0> 0.4695 11 O2 0.3259 4.9736 3.6867 O.co2 1 <0> -0.6068 12 H3 -0.3530 7.8700 1.4583 H 1 <0> 0.0910 13 H4 0.5691 7.7517 -0.0596 H 1 <0> 0.0692 14 H5 -1.2043 7.8976 -0.1046 H 1 <0> 0.0923 15 H6 0.0830 3.2053 1.8238 H 1 <0> 0.1228 16 H7 1.8449 3.2821 2.0644 H 1 <0> 0.0904 17 H8 2.5920 4.5417 -0.5425 H 1 <0> 0.4194 18 H9 3.2893 3.1803 0.1103 H 1 <0> 0.4316 19 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7043 20 N1 2.5500 3.5248 -0.4999 N.4 1 <0> -0.6233 21 H10 2.6894 3.1439 -1.4431 H 1 <0> 0.4302 22 O4 1.3783 6.8421 3.1529 O.co2 1 <0> -0.7569 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 15 1 11 5 16 1 12 6 7 1 13 6 8 1 14 6 20 1 15 8 9 2 16 8 19 1 17 10 11 2 18 10 22 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC01683467 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0261 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3661 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> -0.0041 4 C3 -1.1560 -2.1035 0.0018 C.2 1 <0> 0.4967 5 O2 -0.0483 -2.6128 -0.0115 O.co2 1 <0> -0.6767 6 O3 -2.1509 -2.8082 0.0075 O.co2 1 <0> -0.6980 7 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0756 8 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0297 9 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0297 10 H4 -1.8320 -0.2936 0.9080 H 1 <0> 0.0436 11 H5 -1.8490 -0.2840 -0.8718 H 1 <0> 0.0435 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 5 2 10 4 6 1 @MOLECULE ZINC04556804 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 2.2419 -3.4858 2.0557 C.3 1 <0> 0.0940 2 C2 2.5665 -2.0965 1.5030 C.3 1 <0> 0.1074 3 H1 2.2840 -2.0486 0.4513 H 1 <0> 0.0692 4 C3 4.0677 -1.8300 1.6411 C.3 1 <0> 0.0951 5 H2 4.6226 -2.5552 1.0458 H 1 <0> 0.0627 6 C4 4.3752 -0.4151 1.1414 C.3 1 <0> 0.0792 7 H3 4.1307 -0.3414 0.0817 H 1 <0> 0.0718 8 C5 3.5313 0.5887 1.9330 C.3 1 <0> 0.0691 9 H4 3.7027 1.5934 1.5465 H 1 <0> 0.0644 10 C6 2.0508 0.2288 1.7837 C.3 1 <0> 0.2177 11 H5 1.7615 0.3075 0.7357 H 1 <0> 0.0411 12 O1 1.8393 -1.1097 2.2374 O.3 1 <0> -0.3450 13 O2 1.2608 1.1274 2.5649 O.3 1 <0> -0.2956 14 C7 -0.1458 1.0081 2.3428 C.3 1 <0> 0.0852 15 H6 -0.3376 0.1918 1.6464 H 1 <0> 0.0772 16 C8 -0.6841 2.3166 1.7581 C.3 1 <0> 0.0840 17 H7 -1.7491 2.2114 1.5510 H 1 <0> 0.0727 18 O3 -0.4835 3.3746 2.6974 O.3 1 <0> -0.3531 19 C9 -1.1591 3.1855 3.9424 C.3 1 <0> 0.2963 20 H8 -2.2303 3.0916 3.7640 H 1 <0> 0.0402 21 C10 -0.6399 1.9120 4.6148 C.3 1 <0> 0.0573 22 H9 -1.1850 1.7421 5.5433 H 1 <0> 0.0613 23 C11 -0.8517 0.7234 3.6721 C.3 1 <0> 0.1059 24 H10 -1.9182 0.5833 3.4959 H 1 <0> 0.0743 25 O4 -0.3053 -0.4579 4.2620 O.3 1 <0> -0.5297 26 O5 0.7536 2.0552 4.8972 O.3 1 <0> -0.5324 27 O6 -0.9140 4.3074 4.7928 O.3 1 <0> -0.7282 28 P1 -1.8559 5.6129 4.8156 P.3 1 <0> 2.1224 29 O7 -1.9698 6.1630 3.4464 O.2 1 <0> -1.1491 30 C12 0.0586 2.6390 0.4599 C.3 1 <0> 0.0932 31 O8 -0.5253 3.7923 -0.1491 O.3 1 <0> -0.5453 32 O9 3.8980 0.5390 3.3133 O.3 1 <0> -0.5283 33 O10 5.7622 -0.1308 1.3346 O.3 1 <0> -0.5529 34 O11 4.4489 -1.9452 3.0135 O.3 1 <0> -0.5237 35 O12 0.8636 -3.7816 1.8216 O.3 1 <0> -0.5639 36 H11 2.8630 -4.2296 1.5566 H 1 <0> 0.0532 37 H12 2.4410 -3.5062 3.1272 H 1 <0> 0.0685 38 H13 -0.7033 -0.6937 5.1112 H 1 <0> 0.3687 39 H14 0.9618 2.7934 5.4860 H 1 <0> 0.3813 40 H15 -0.0157 1.7914 -0.2214 H 1 <0> 0.0456 41 H16 1.1075 2.8367 0.6810 H 1 <0> 0.0557 42 H17 -0.1035 4.0552 -0.9786 H 1 <0> 0.3692 43 H18 3.3988 1.1476 3.8750 H 1 <0> 0.3938 44 H19 6.0265 0.7534 1.0458 H 1 <0> 0.3845 45 H20 5.3884 -1.7838 3.1756 H 1 <0> 0.3790 46 H21 0.5868 -4.6492 2.1468 H 1 <0> 0.3770 47 O13 -3.3183 5.2102 5.3555 O.3 1 <0> -1.1967 48 O14 -1.2117 6.7227 5.7880 O.3 1 <0> -1.1744 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 34 1 11 6 7 1 12 6 8 1 13 6 33 1 14 8 9 1 15 8 10 1 16 8 32 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 38 1 37 26 39 1 38 27 28 1 39 28 29 2 40 28 47 1 41 28 48 1 42 30 31 1 43 30 40 1 44 30 41 1 45 31 42 1 46 32 43 1 47 33 44 1 48 34 45 1 49 35 46 1 @MOLECULE ZINC04556805 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 3.5514 3.4109 -1.8810 C.3 1 <0> 0.0938 2 C2 3.2531 3.0283 -0.4299 C.3 1 <0> 0.0951 3 H1 2.2546 3.3729 -0.1609 H 1 <0> 0.1287 4 C3 3.3263 1.5067 -0.2777 C.3 1 <0> 0.0945 5 H2 4.3114 1.1559 -0.5855 H 1 <0> 0.0626 6 C4 3.0862 1.1360 1.1890 C.3 1 <0> 0.0868 7 H3 3.1908 0.0583 1.3145 H 1 <0> 0.0531 8 C5 4.1172 1.8578 2.0620 C.3 1 <0> 0.0591 9 H4 5.1187 1.5151 1.8018 H 1 <0> 0.0703 10 C6 4.0134 3.3659 1.8195 C.3 1 <0> 0.2000 11 H5 4.7736 3.8816 2.4061 H 1 <0> 0.0899 12 O1 4.2161 3.6388 0.4315 O.3 1 <0> -0.3803 13 O2 2.7175 3.8234 2.2110 O.3 1 <0> -0.2903 14 C7 2.6021 5.2457 2.2881 C.3 1 <0> 0.0769 15 H6 3.3849 5.7078 1.6866 H 1 <0> 0.0729 16 C8 2.7457 5.6924 3.7453 C.3 1 <0> 0.0778 17 H7 2.6980 6.7800 3.7985 H 1 <0> 0.0659 18 O3 1.6853 5.1304 4.5212 O.3 1 <0> -0.3501 19 C9 0.3797 5.5365 4.1056 C.3 1 <0> 0.2982 20 H8 0.3011 6.6221 4.1635 H 1 <0> 0.0357 21 C10 0.1411 5.0836 2.6628 C.3 1 <0> 0.0567 22 H9 -0.8368 5.4306 2.3291 H 1 <0> 0.0565 23 C11 1.2299 5.6772 1.7614 C.3 1 <0> 0.1174 24 H10 1.1602 6.7649 1.7738 H 1 <0> 0.0731 25 O4 1.0593 5.2006 0.4251 O.3 1 <0> -0.5335 26 O5 0.1899 3.6570 2.5959 O.3 1 <0> -0.5154 27 O6 -0.5990 4.9416 4.9602 O.3 1 <0> -0.7281 28 P1 -1.1295 5.6444 6.3080 P.3 1 <0> 2.1251 29 O7 0.0210 5.9709 7.1799 O.2 1 <0> -1.1503 30 C12 4.0904 5.2130 4.2958 C.3 1 <0> 0.0914 31 O8 4.2755 5.7279 5.6159 O.3 1 <0> -0.5437 32 O9 3.8585 1.5755 3.4388 O.3 1 <0> -0.5392 33 O10 1.7696 1.5365 1.5739 O.3 1 <0> -0.5063 34 O11 2.3253 0.8963 -1.0947 O.3 1 <0> -0.5431 35 O12 3.3748 4.8190 -2.0483 O.3 1 <0> -0.5527 36 H11 4.5795 3.1423 -2.1236 H 1 <0> 0.0372 37 H12 2.8704 2.8779 -2.5446 H 1 <0> 0.0632 38 H13 0.2097 5.4373 0.0286 H 1 <0> 0.3697 39 H14 -0.4707 3.2146 3.1464 H 1 <0> 0.3756 40 H15 4.1032 4.1235 4.3257 H 1 <0> 0.0533 41 H16 4.8943 5.5683 3.6512 H 1 <0> 0.0454 42 H17 5.1095 5.4636 6.0278 H 1 <0> 0.3682 43 H18 4.4749 2.0014 4.0502 H 1 <0> 0.3809 44 H19 1.5492 1.3320 2.4929 H 1 <0> 0.3882 45 H20 2.3109 -0.0692 -1.0436 H 1 <0> 0.3760 46 H21 3.5474 5.1331 -2.9464 H 1 <0> 0.3686 47 O13 -1.9196 6.9962 5.9333 O.3 1 <0> -1.1986 48 O14 -2.1215 4.6400 7.0823 O.3 1 <0> -1.1758 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 34 1 11 6 7 1 12 6 8 1 13 6 33 1 14 8 9 1 15 8 10 1 16 8 32 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 38 1 37 26 39 1 38 27 28 1 39 28 29 2 40 28 47 1 41 28 48 1 42 30 31 1 43 30 40 1 44 30 41 1 45 31 42 1 46 32 43 1 47 33 44 1 48 34 45 1 49 35 46 1 @MOLECULE ZINC06932857 47 48 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.9349 4.9787 -1.9325 C.3 1 <0> -0.1935 2 C2 3.2565 3.7558 -1.3118 C.3 1 <0> 0.0683 3 H1 4.0140 3.0263 -1.0251 H 1 <0> 0.1129 4 C3 2.4659 4.1845 -0.0729 C.3 1 <0> 0.0877 5 H2 3.1356 4.6706 0.6365 H 1 <0> 0.0675 6 C4 1.3651 5.1640 -0.4914 C.3 1 <0> 0.1179 7 H3 1.8169 6.0622 -0.9124 H 1 <0> 0.0800 8 C5 0.4769 4.4943 -1.5465 C.3 1 <0> 0.0703 9 H4 -0.2766 5.2022 -1.8916 H 1 <0> 0.0650 10 C6 1.3444 4.0537 -2.7284 C.3 1 <0> 0.2238 11 H5 1.8025 4.9288 -3.1893 H 1 <0> 0.0690 12 O1 2.3666 3.1697 -2.2639 O.3 1 <0> -0.3770 13 O2 0.5318 3.3787 -3.6908 O.3 1 <0> -0.3019 14 C7 1.1869 3.1369 -4.9375 C.3 1 <0> 0.0852 15 H6 2.2666 3.1394 -4.7881 H 1 <0> 0.0893 16 C8 0.8060 4.2333 -5.9370 C.3 1 <0> 0.0929 17 H7 1.3451 4.0780 -6.8716 H 1 <0> 0.0818 18 C9 -0.7023 4.1705 -6.1968 C.3 1 <0> 0.0521 19 H8 -0.9737 4.9121 -6.9481 H 1 <0> 0.0696 20 C10 -1.0675 2.7720 -6.7013 C.3 1 <0> 0.0690 21 H9 -0.5608 2.5832 -7.6478 H 1 <0> 0.0731 22 O3 -0.6584 1.7980 -5.7390 O.3 1 <0> -0.3696 23 C11 0.7500 1.7776 -5.4898 C.3 1 <0> 0.2613 24 H10 1.2805 1.5758 -6.4204 H 1 <0> 0.0641 25 O4 1.0528 0.7564 -4.5372 O.3 1 <0> -0.3424 26 C12 0.8947 -0.5721 -5.0392 C.3 1 <0> 0.0281 27 C13 -2.5811 2.6825 -6.9061 C.3 1 <0> 0.0823 28 O5 -2.9094 1.4185 -7.4863 O.3 1 <0> -0.5624 29 O6 -1.4075 4.4397 -4.9835 O.3 1 <0> -0.5212 30 O7 1.1451 5.5119 -5.3964 O.3 1 <0> -0.5452 31 O8 -0.1660 3.3535 -0.9745 O.3 1 <0> -0.5178 32 O9 0.5768 5.5126 0.6484 O.3 1 <0> -0.5385 33 O10 1.8756 3.0354 0.5381 O.3 1 <0> -0.5179 34 H11 4.6129 5.4261 -1.2057 H 1 <0> 0.0743 35 H12 4.4978 4.6733 -2.8145 H 1 <0> 0.0707 36 H13 3.1773 5.7079 -2.2195 H 1 <0> 0.0622 37 H14 -0.1384 -0.7213 -5.3532 H 1 <0> 0.0539 38 H15 1.5583 -0.7200 -5.8911 H 1 <0> 0.0406 39 H16 1.1434 -1.2884 -4.2562 H 1 <0> 0.0917 40 H17 -3.0844 2.7826 -5.9444 H 1 <0> 0.0612 41 H18 -2.9057 3.4828 -7.5711 H 1 <0> 0.0633 42 H19 -3.8549 1.2921 -7.6446 H 1 <0> 0.3845 43 H20 -2.3699 4.4163 -5.0744 H 1 <0> 0.3702 44 H21 0.9309 6.2542 -5.9779 H 1 <0> 0.3824 45 H22 -0.7417 2.8774 -1.5885 H 1 <0> 0.3765 46 H23 -0.1409 6.1315 0.4559 H 1 <0> 0.3769 47 H24 2.5160 2.3708 0.8267 H 1 <0> 0.3679 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 33 1 11 6 7 1 12 6 8 1 13 6 32 1 14 8 9 1 15 8 10 1 16 8 31 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 18 20 1 29 18 29 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 23 24 1 35 23 25 1 36 25 26 1 37 26 37 1 38 26 38 1 39 26 39 1 40 27 28 1 41 27 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 47 32 46 1 48 33 47 1 @MOLECULE ZINC13549402 22 21 0 0 0 SMALL USER_CHARGES (2S,4S)-2-amino-4-methylsulfanyl-pentanedioic acid @ATOM 1 C1 -0.5477 3.1261 2.1791 C.3 1 <0> -0.1167 2 S1 1.1441 3.5001 1.6420 S.3 1 <0> -0.2448 3 C2 1.1422 3.0973 -0.1267 C.3 1 <0> -0.1078 4 H1 0.3230 3.6224 -0.6180 H 1 <0> 0.0732 5 C3 2.4712 3.5293 -0.7496 C.3 1 <0> -0.0877 6 C4 2.5883 5.0539 -0.6952 C.3 1 <0> -0.0191 7 H2 2.4850 5.3896 0.3367 H 1 <0> 0.1445 8 C5 3.9341 5.4736 -1.2277 C.2 1 <0> 0.4612 9 O1 4.0354 5.8804 -2.3609 O.co2 1 <0> -0.6263 10 C6 0.9641 1.6114 -0.3033 C.2 1 <0> 0.4695 11 O2 1.9232 0.8781 -0.2558 O.co2 1 <0> -0.6057 12 H3 -1.2558 3.6735 1.5570 H 1 <0> 0.0706 13 H4 -0.7312 2.0560 2.0831 H 1 <0> 0.0865 14 H5 -0.6726 3.4242 3.2201 H 1 <0> 0.0934 15 H6 3.2953 3.0815 -0.1943 H 1 <0> 0.1229 16 H7 2.5104 3.1988 -1.7876 H 1 <0> 0.0906 17 H8 1.6021 5.3600 -2.4762 H 1 <0> 0.4318 18 H9 0.6160 5.4423 -1.1395 H 1 <0> 0.4194 19 O3 5.0204 5.3957 -0.4430 O.co2 1 <0> -0.7045 20 N1 1.5338 5.6805 -1.5117 N.4 1 <0> -0.6234 21 H10 1.6503 6.7004 -1.4885 H 1 <0> 0.4303 22 O4 -0.2601 1.1024 -0.5135 O.co2 1 <0> -0.7577 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 15 1 11 5 16 1 12 6 7 1 13 6 8 1 14 6 20 1 15 8 9 2 16 8 19 1 17 10 11 2 18 10 22 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC04556806 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -5.0136 2.5596 -1.5649 C.3 1 <0> 0.0945 2 C2 -4.9916 1.5423 -0.4224 C.3 1 <0> 0.1102 3 H1 -5.5187 0.6391 -0.7297 H 1 <0> 0.0675 4 C3 -5.6788 2.1410 0.8076 C.3 1 <0> 0.0919 5 H2 -5.1779 3.0665 1.0915 H 1 <0> 0.0857 6 C4 -5.5997 1.1403 1.9647 C.3 1 <0> 0.0845 7 H3 -6.1442 0.2334 1.7021 H 1 <0> 0.0757 8 C5 -4.1304 0.7974 2.2290 C.3 1 <0> 0.0636 9 H4 -4.0677 0.0440 3.0142 H 1 <0> 0.0733 10 C6 -3.5029 0.2506 0.9441 C.3 1 <0> 0.2151 11 H5 -4.0103 -0.6697 0.6549 H 1 <0> 0.0482 12 O1 -3.6379 1.2177 -0.0993 O.3 1 <0> -0.3497 13 O2 -2.1175 -0.0190 1.1676 O.3 1 <0> -0.2958 14 C7 -1.4905 -0.7517 0.1130 C.3 1 <0> 0.0840 15 H6 -2.2020 -0.9050 -0.6983 H 1 <0> 0.0787 16 C8 -1.0186 -2.1083 0.6429 C.3 1 <0> 0.0838 17 H7 -0.5769 -2.6830 -0.1712 H 1 <0> 0.0737 18 O3 -0.0429 -1.9050 1.6669 O.3 1 <0> -0.3527 19 C9 1.1303 -1.2180 1.2269 C.3 1 <0> 0.2962 20 H8 1.6002 -1.7808 0.4204 H 1 <0> 0.0407 21 C10 0.7448 0.1744 0.7205 C.3 1 <0> 0.0571 22 H9 1.6319 0.6835 0.3436 H 1 <0> 0.0620 23 C11 -0.2821 0.0329 -0.4072 C.3 1 <0> 0.1059 24 H10 0.1674 -0.5004 -1.2448 H 1 <0> 0.0761 25 O4 -0.7026 1.3294 -0.8363 O.3 1 <0> -0.5317 26 O5 0.1775 0.9329 1.7906 O.3 1 <0> -0.5338 27 O6 2.0461 -1.0921 2.3167 O.3 1 <0> -0.7282 28 P1 3.1728 -2.1937 2.6469 P.3 1 <0> 2.1219 29 O7 2.5345 -3.5191 2.8085 O.2 1 <0> -1.1487 30 C12 -2.2114 -2.8738 1.2193 C.3 1 <0> 0.0926 31 O8 -1.7935 -4.1838 1.6085 O.3 1 <0> -0.5449 32 O9 -3.4314 1.9747 2.6383 O.3 1 <0> -0.5441 33 O10 -6.1738 1.7199 3.1380 O.3 1 <0> -0.5528 34 O11 -7.0485 2.4129 0.5043 O.3 1 <0> -0.5621 35 O12 -4.4774 1.9607 -2.7464 O.3 1 <0> -0.5623 36 H11 -6.0403 2.8747 -1.7511 H 1 <0> 0.0667 37 H12 -4.4115 3.4261 -1.2915 H 1 <0> 0.0559 38 H13 0.0145 1.8843 -1.1723 H 1 <0> 0.3695 39 H14 0.7741 1.0620 2.5406 H 1 <0> 0.3819 40 H15 -2.5983 -2.3425 2.0888 H 1 <0> 0.0555 41 H16 -2.9929 -2.9514 0.4634 H 1 <0> 0.0463 42 H17 -2.5003 -4.7268 1.9836 H 1 <0> 0.3696 43 H18 -2.4921 1.8319 2.8184 H 1 <0> 0.4004 44 H19 -6.1513 1.1424 3.9133 H 1 <0> 0.3846 45 H20 -7.5473 2.7902 1.2419 H 1 <0> 0.3872 46 H21 -4.4605 2.5498 -3.5131 H 1 <0> 0.3773 47 O13 4.2353 -2.2535 1.4387 O.3 1 <0> -1.1965 48 O14 3.9315 -1.7936 4.0094 O.3 1 <0> -1.1741 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 34 1 11 6 7 1 12 6 8 1 13 6 33 1 14 8 9 1 15 8 10 1 16 8 32 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 38 1 37 26 39 1 38 27 28 1 39 28 29 2 40 28 47 1 41 28 48 1 42 30 31 1 43 30 40 1 44 30 41 1 45 31 42 1 46 32 43 1 47 33 44 1 48 34 45 1 49 35 46 1 @MOLECULE ZINC04556807 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 0.7714 1.5861 -1.6561 C.3 1 <0> 0.0955 2 C2 -0.2944 1.9859 -0.6337 C.3 1 <0> 0.1096 3 H1 -1.1654 1.3401 -0.7451 H 1 <0> 0.1397 4 C3 0.2735 1.8380 0.7802 C.3 1 <0> 0.0827 5 H2 0.5257 0.7936 0.9640 H 1 <0> 0.0735 6 C4 -0.7771 2.2972 1.7960 C.3 1 <0> 0.0922 7 H3 -0.3585 2.2475 2.8012 H 1 <0> 0.0499 8 C5 -1.1815 3.7402 1.4787 C.3 1 <0> 0.0612 9 H4 -0.3170 4.3942 1.5925 H 1 <0> 0.0742 10 C6 -1.6932 3.8147 0.0377 C.3 1 <0> 0.2122 11 H5 -1.9415 4.8475 -0.2069 H 1 <0> 0.0802 12 O1 -0.6780 3.3452 -0.8517 O.3 1 <0> -0.3684 13 O2 -2.8591 2.9995 -0.0970 O.3 1 <0> -0.2986 14 C7 -3.6221 3.2667 -1.2753 C.3 1 <0> 0.0810 15 H6 -3.1733 4.0977 -1.8193 H 1 <0> 0.0669 16 C8 -5.0578 3.6270 -0.8844 C.3 1 <0> 0.0899 17 H7 -5.6285 3.8700 -1.7807 H 1 <0> 0.0647 18 O3 -5.6628 2.5152 -0.2210 O.3 1 <0> -0.3484 19 C9 -5.7511 1.3352 -1.0222 C.3 1 <0> 0.2959 20 H8 -6.3308 1.5482 -1.9203 H 1 <0> 0.0361 21 C10 -4.3433 0.8828 -1.4187 C.3 1 <0> 0.0564 22 H9 -4.4105 0.0086 -2.0662 H 1 <0> 0.0526 23 C11 -3.6413 2.0207 -2.1661 C.3 1 <0> 0.0993 24 H10 -4.1811 2.2395 -3.0874 H 1 <0> 0.0667 25 O4 -2.3009 1.6339 -2.4758 O.3 1 <0> -0.5177 26 O5 -3.5998 0.5512 -0.2442 O.3 1 <0> -0.5136 27 O6 -6.3923 0.2991 -0.2756 O.3 1 <0> -0.7283 28 P1 -7.9858 0.0699 -0.2840 P.3 1 <0> 2.1256 29 O7 -8.4539 -0.0904 -1.6789 O.2 1 <0> -1.1644 30 C12 -5.0430 4.8352 0.0543 C.3 1 <0> 0.0925 31 O8 -6.3852 5.2435 0.3262 O.3 1 <0> -0.5465 32 O9 -2.2149 4.1545 2.3744 O.3 1 <0> -0.5472 33 O10 -1.9253 1.4507 1.7121 O.3 1 <0> -0.5115 34 O11 1.4471 2.6427 0.9101 O.3 1 <0> -0.5537 35 O12 0.1929 1.5619 -2.9625 O.3 1 <0> -0.5435 36 H11 1.5865 2.3094 -1.6329 H 1 <0> 0.0452 37 H12 1.1567 0.5964 -1.4110 H 1 <0> 0.0455 38 H13 -2.2358 0.8152 -2.9863 H 1 <0> 0.3670 39 H14 -3.9906 -0.1608 0.2806 H 1 <0> 0.3763 40 H15 -4.5495 4.5642 0.9876 H 1 <0> 0.0630 41 H16 -4.5023 5.6555 -0.4178 H 1 <0> 0.0406 42 H17 -6.4522 6.0065 0.9165 H 1 <0> 0.3677 43 H18 -2.5230 5.0594 2.2280 H 1 <0> 0.3770 44 H19 -2.6323 1.6845 2.3291 H 1 <0> 0.3904 45 H20 1.8595 2.5987 1.7837 H 1 <0> 0.3701 46 H21 0.8128 1.3157 -3.6626 H 1 <0> 0.3627 47 O13 -8.3418 -1.2559 0.5572 O.3 1 <0> -1.1772 48 O14 -8.7144 1.3409 0.3838 O.3 1 <0> -1.1850 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 34 1 11 6 7 1 12 6 8 1 13 6 33 1 14 8 9 1 15 8 10 1 16 8 32 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 38 1 37 26 39 1 38 27 28 1 39 28 29 2 40 28 47 1 41 28 48 1 42 30 31 1 43 30 40 1 44 30 41 1 45 31 42 1 46 32 43 1 47 33 44 1 48 34 45 1 49 35 46 1 @MOLECULE ZINC13549404 22 21 0 0 0 SMALL USER_CHARGES (2S,4R)-2-amino-4-methylsulfanyl-pentanedioic acid @ATOM 1 C1 1.9129 2.0424 -0.0135 C.3 1 <0> -0.1059 2 S1 0.1363 1.6880 0.0796 S.3 1 <0> -0.2686 3 C2 0.0412 -0.1181 -0.0599 C.3 1 <0> -0.0864 4 H1 0.5521 -0.4398 -0.9674 H 1 <0> 0.1177 5 C3 -1.4258 -0.5484 -0.1207 C.3 1 <0> -0.0791 6 C4 -2.0580 -0.0242 -1.4116 C.3 1 <0> -0.0297 7 H2 -1.9140 1.0544 -1.4748 H 1 <0> 0.1450 8 C5 -1.4051 -0.6884 -2.5963 C.2 1 <0> 0.4596 9 O1 -1.9517 -1.6149 -3.1466 O.co2 1 <0> -0.6316 10 C6 0.7008 -0.7499 1.1387 C.2 1 <0> 0.4693 11 O2 1.7495 -1.3365 1.0120 O.co2 1 <0> -0.6266 12 H3 2.4271 1.5396 0.8056 H 1 <0> 0.0774 13 H4 2.3059 1.6827 -0.9644 H 1 <0> 0.0765 14 H5 2.0734 3.1179 0.0625 H 1 <0> 0.0907 15 H6 -1.4863 -1.6366 -0.1022 H 1 <0> 0.0844 16 H7 -1.9599 -0.1402 0.7373 H 1 <0> 0.0896 17 H8 -3.6574 -1.3115 -1.2599 H 1 <0> 0.4304 18 H9 -3.9818 0.2290 -0.7238 H 1 <0> 0.4196 19 O3 -0.2164 -0.2508 -3.0404 O.co2 1 <0> -0.6903 20 N1 -3.5013 -0.3201 -1.4346 N.4 1 <0> -0.6218 21 H10 -3.8807 -0.0788 -2.3577 H 1 <0> 0.4311 22 O4 0.1233 -0.6611 2.3472 O.co2 1 <0> -0.7514 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 15 1 11 5 16 1 12 6 7 1 13 6 8 1 14 6 20 1 15 8 9 2 16 8 19 1 17 10 11 2 18 10 22 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC18043251 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0852 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5114 3 C2 -1.1889 -0.7120 0.0039 C.2 1 <0> 0.3216 4 C3 -1.1437 -2.1005 -0.0039 C.2 1 <0> -0.1538 5 C4 0.1107 -2.7476 -0.0134 C.2 1 <0> 0.5936 6 O1 0.1765 -3.9638 -0.0207 O.2 1 <0> -0.5134 7 N2 1.2361 -2.0032 -0.0148 N.am 1 <0> -0.5513 8 C5 1.1776 -0.6603 -0.0127 C.2 1 <0> 0.7076 9 O2 2.2126 -0.0219 -0.0196 O.2 1 <0> -0.5305 10 C6 2.5413 -2.6685 -0.0246 C.3 1 <0> 0.0826 11 N3 -2.4557 -2.5297 0.0001 N.pl3 1 <0> -0.5179 12 H1 -2.7618 -3.4502 -0.0030 H 1 <0> 0.4389 13 C7 -3.2306 -1.4275 0.0098 C.2 1 <0> 0.2785 14 N4 -2.4766 -0.3579 0.0120 N.2 1 <0> -0.4991 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1033 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0800 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0801 18 H5 2.3982 -3.7491 -0.0298 H 1 <0> 0.1039 19 H6 3.0941 -2.3709 -0.9157 H 1 <0> 0.0832 20 H7 3.1026 -2.3806 0.8643 H 1 <0> 0.0832 21 H8 -4.3106 -1.4268 0.0144 H 1 <0> 0.2358 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 8 am 6 2 3 1 7 3 14 1 8 3 4 2 9 4 5 1 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 am 14 7 10 1 15 8 9 2 16 10 18 1 17 10 19 1 18 10 20 1 19 11 12 1 20 11 13 1 21 13 14 2 22 13 21 1 @MOLECULE ZINC06932870 47 48 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.5802 6.4222 -0.1884 C.3 1 <0> -0.1882 2 C2 -2.8502 6.0147 1.2614 C.3 1 <0> 0.0710 3 H1 -2.7786 6.8916 1.9048 H 1 <0> 0.1127 4 C3 -4.2544 5.4148 1.3703 C.3 1 <0> 0.0871 5 H2 -4.4627 5.1616 2.4098 H 1 <0> 0.0826 6 C4 -4.3286 4.1492 0.5104 C.3 1 <0> 0.1221 7 H3 -4.1709 4.4097 -0.5362 H 1 <0> 0.0768 8 C5 -3.2415 3.1709 0.9661 C.3 1 <0> 0.0679 9 H4 -3.2509 2.2906 0.3234 H 1 <0> 0.0769 10 C6 -1.8764 3.8577 0.8730 C.3 1 <0> 0.2213 11 H5 -1.6713 4.1196 -0.1649 H 1 <0> 0.0750 12 O1 -1.8855 5.0432 1.6709 O.3 1 <0> -0.3813 13 O2 -0.8630 2.9701 1.3498 O.3 1 <0> -0.3028 14 C7 0.4694 3.4136 1.0853 C.3 1 <0> 0.0849 15 H6 0.4726 4.4947 0.9461 H 1 <0> 0.0909 16 C8 0.9932 2.7327 -0.1830 C.3 1 <0> 0.0927 17 H7 1.9905 3.1078 -0.4128 H 1 <0> 0.0825 18 C9 1.0561 1.2203 0.0516 C.3 1 <0> 0.0518 19 H8 1.4788 0.7327 -0.8269 H 1 <0> 0.0703 20 C10 1.9386 0.9369 1.2700 C.3 1 <0> 0.0689 21 H9 2.9530 1.2834 1.0725 H 1 <0> 0.0737 22 O3 1.4131 1.6242 2.4073 O.3 1 <0> -0.3694 23 C11 1.3746 3.0455 2.2638 C.3 1 <0> 0.2612 24 H10 2.3817 3.4196 2.0793 H 1 <0> 0.0651 25 O4 0.8601 3.6317 3.4611 O.3 1 <0> -0.3438 26 C12 1.7452 3.5414 4.5793 C.3 1 <0> 0.0280 27 C13 1.9580 -0.5677 1.5471 C.3 1 <0> 0.0823 28 O5 2.8720 -0.8445 2.6101 O.3 1 <0> -0.5625 29 O6 -0.2608 0.7187 0.2887 O.3 1 <0> -0.5220 30 O7 0.1128 3.0112 -1.2735 O.3 1 <0> -0.5450 31 O8 -3.4880 2.7794 2.3181 O.3 1 <0> -0.5410 32 O9 -5.6130 3.5419 0.6636 O.3 1 <0> -0.5398 33 O10 -5.2167 6.3647 0.9080 O.3 1 <0> -0.5504 34 H11 -2.6521 5.5453 -0.8318 H 1 <0> 0.0600 35 H12 -3.3161 7.1632 -0.5006 H 1 <0> 0.0796 36 H13 -1.5800 6.8485 -0.2658 H 1 <0> 0.0664 37 H14 1.2818 4.0088 5.4482 H 1 <0> 0.0917 38 H15 1.9502 2.4932 4.7968 H 1 <0> 0.0542 39 H16 2.6788 4.0534 4.3460 H 1 <0> 0.0411 40 H17 0.9589 -0.8976 1.8318 H 1 <0> 0.0611 41 H18 2.2737 -1.0985 0.6489 H 1 <0> 0.0636 42 H19 2.9356 -1.7816 2.8400 H 1 <0> 0.3847 43 H20 -0.2962 -0.2348 0.4455 H 1 <0> 0.3705 44 H21 0.3806 2.6045 -2.1089 H 1 <0> 0.3831 45 H22 -2.8339 2.1626 2.6744 H 1 <0> 0.3873 46 H23 -5.7300 2.7335 0.1459 H 1 <0> 0.3778 47 H24 -5.2217 7.1936 1.4060 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 33 1 11 6 7 1 12 6 8 1 13 6 32 1 14 8 9 1 15 8 10 1 16 8 31 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 18 20 1 29 18 29 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 23 24 1 35 23 25 1 36 25 26 1 37 26 37 1 38 26 38 1 39 26 39 1 40 27 28 1 41 27 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 47 32 46 1 48 33 47 1 @MOLECULE ZINC00968248 23 23 0 0 0 SMALL USER_CHARGES 4-isopropylbenzaldehyde @ATOM 1 C1 -5.8335 3.5089 -1.1985 C.3 1 <0> -0.1457 2 C2 -5.0296 3.8822 0.0486 C.3 1 <0> -0.0641 3 C3 -5.8201 3.4945 1.2999 C.3 1 <0> -0.1457 4 C4 -3.7144 3.1465 0.0373 C.ar 1 <0> -0.0411 5 C5 -2.5275 3.8584 0.0351 C.ar 1 <0> -0.1335 6 C6 -1.3201 3.1926 0.0257 C.ar 1 <0> -0.0566 7 C7 -1.2969 1.7943 0.0180 C.ar 1 <0> -0.2001 8 C8 -2.5006 1.0822 0.0140 C.ar 1 <0> -0.0655 9 C9 -3.6999 1.7626 0.0297 C.ar 1 <0> -0.1313 10 C10 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3815 11 O1 1.0292 1.6963 0.0013 O.2 1 <0> -0.4604 12 H1 -6.0181 2.4347 -1.2037 H 1 <0> 0.0583 13 H2 -6.7848 4.0410 -1.1903 H 1 <0> 0.0615 14 H3 -5.2703 3.7851 -2.0899 H 1 <0> 0.0570 15 H4 -4.8450 4.9565 0.0538 H 1 <0> 0.0809 16 H5 -5.2474 3.7605 2.1884 H 1 <0> 0.0571 17 H6 -6.7714 4.0266 1.3081 H 1 <0> 0.0615 18 H7 -6.0047 2.4203 1.2947 H 1 <0> 0.0583 19 H8 -2.5471 4.9382 0.0410 H 1 <0> 0.1279 20 H9 -0.3947 3.7494 0.0246 H 1 <0> 0.1325 21 H10 -2.4909 0.0023 0.0032 H 1 <0> 0.1328 22 H11 -4.6303 1.2142 0.0316 H 1 <0> 0.1286 23 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.1060 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 19 1 15 6 7 ar 16 6 20 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 21 1 21 9 22 1 22 10 11 2 23 10 23 1 @MOLECULE ZINC03918159 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9831 -3.3112 4.0450 C.3 1 <0> -0.1534 2 C2 3.9635 -2.1489 4.2148 C.3 1 <0> -0.0855 3 H1 4.4640 -1.9542 3.2663 H 1 <0> 0.0694 4 C3 5.0047 -2.5108 5.2759 C.3 1 <0> -0.0933 5 C4 5.8510 -3.6851 4.7804 C.3 1 <0> -0.1567 6 C5 6.8765 -4.0415 5.8255 C.2 1 <0> 0.4566 7 O1 6.9255 -3.4201 6.8605 O.co2 1 <0> -0.6427 8 C6 3.2003 -0.8981 4.6549 C.3 1 <0> -0.0702 9 H2 2.6854 -1.0812 5.5980 H 1 <0> 0.0681 10 C7 4.1710 0.3007 4.7973 C.3 1 <0> -0.1210 11 C8 3.6379 1.4106 3.8505 C.3 1 <0> -0.1146 12 C9 2.1511 1.0632 3.7173 C.3 1 <0> -0.0822 13 H3 1.6095 1.3616 4.6149 H 1 <0> 0.0708 14 C10 2.2018 -0.4827 3.5797 C.3 1 <0> -0.0535 15 C11 0.7847 -0.9987 3.7344 C.3 1 <0> -0.1072 16 C12 -0.0177 -0.4514 2.5433 C.3 1 <0> -0.1179 17 C13 0.0108 1.0726 2.5055 C.3 1 <0> -0.0721 18 H4 -0.4876 1.4570 3.3955 H 1 <0> 0.0738 19 C14 1.4553 1.5965 2.4793 C.3 1 <0> -0.0735 20 H5 1.9628 1.2325 1.5860 H 1 <0> 0.0845 21 C15 1.4328 3.1257 2.4981 C.3 1 <0> -0.1474 22 C16 0.6867 3.6394 1.2651 C.3 1 <0> 0.1100 23 H6 1.1942 3.2949 0.3641 H 1 <0> 0.0573 24 C17 -0.7481 3.1091 1.2759 C.3 1 <0> -0.0607 25 H7 -1.2753 3.4707 0.3930 H 1 <0> 0.0732 26 C18 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0474 27 C19 -2.1646 1.0509 1.2768 C.3 1 <0> -0.1064 28 C20 -2.8823 1.5450 2.5338 C.3 1 <0> -0.1540 29 C21 -2.9019 3.0748 2.5414 C.3 1 <0> 0.1051 30 H8 -3.4268 3.4359 1.6570 H 1 <0> 0.0500 31 C22 -1.4659 3.6030 2.5334 C.3 1 <0> -0.1046 32 O2 -3.5729 3.5369 3.7154 O.3 1 <0> -0.5683 33 C23 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1509 34 O3 0.6661 5.0681 1.2823 O.3 1 <0> -0.5681 35 C24 2.7412 -0.8614 2.1990 C.3 1 <0> -0.1537 36 H9 2.4827 -3.5059 4.9936 H 1 <0> 0.0496 37 H10 2.2414 -3.0534 3.2891 H 1 <0> 0.0573 38 H11 3.5269 -4.2024 3.7315 H 1 <0> 0.0551 39 H12 5.6489 -1.6512 5.4609 H 1 <0> 0.0603 40 H13 4.4993 -2.7916 6.1999 H 1 <0> 0.0562 41 H14 5.2068 -4.5447 4.5954 H 1 <0> 0.0626 42 H15 6.3564 -3.4043 3.8563 H 1 <0> 0.0586 43 H16 5.1767 0.0053 4.4984 H 1 <0> 0.0692 44 H17 4.1768 0.6583 5.8269 H 1 <0> 0.0605 45 H18 4.1338 1.3616 2.8811 H 1 <0> 0.0637 46 H19 3.7650 2.3965 4.2977 H 1 <0> 0.0578 47 H20 0.7825 -2.0885 3.7133 H 1 <0> 0.0689 48 H21 0.3614 -0.6442 4.6742 H 1 <0> 0.0600 49 H22 -1.0505 -0.7865 2.6391 H 1 <0> 0.0571 50 H23 0.3969 -0.8390 1.6128 H 1 <0> 0.0699 51 H24 0.9261 3.4706 3.3994 H 1 <0> 0.0720 52 H25 2.4549 3.5043 2.4883 H 1 <0> 0.0643 53 H26 -2.6905 1.4117 0.3929 H 1 <0> 0.0611 54 H27 -2.1506 -0.0390 1.2714 H 1 <0> 0.0723 55 H28 -2.3570 1.1839 3.4179 H 1 <0> 0.0760 56 H29 -3.9052 1.1685 2.5399 H 1 <0> 0.0610 57 H30 -0.9407 3.2411 3.4174 H 1 <0> 0.0752 58 H31 -1.4796 4.6929 2.5397 H 1 <0> 0.0741 59 H32 -4.4903 3.2396 3.7868 H 1 <0> 0.3751 60 H33 0.0021 -0.0041 0.0020 H 1 <0> 0.0618 61 H34 1.0099 1.4631 0.0003 H 1 <0> 0.0615 62 H35 -0.5399 1.4469 -0.8751 H 1 <0> 0.0528 63 H36 1.5437 5.4742 1.2748 H 1 <0> 0.3766 64 H37 3.7454 -0.4553 2.0773 H 1 <0> 0.0551 65 H38 2.7749 -1.9470 2.1073 H 1 <0> 0.0642 66 H39 2.0878 -0.4518 1.4287 H 1 <0> 0.0579 67 O4 7.7356 -5.0494 5.6066 O.co2 1 <0> -0.7813 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 51 1 43 21 52 1 44 22 23 1 45 22 24 1 46 22 34 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC05967244 26 27 0 0 0 SMALL USER_CHARGES 1-methyl-5-(1-oxido-5-pyridyl)-pyrrolidin-2-one @ATOM 1 C1 3.1765 2.3639 2.1417 C.3 1 <0> 0.0889 2 N1 3.4696 1.8163 0.8149 N.am 1 <0> -0.6237 3 C2 2.4992 1.0933 -0.0155 C.3 1 <0> 0.1796 4 H1 2.3854 0.0699 0.3420 H 1 <0> 0.1073 5 C3 3.0904 1.0984 -1.4427 C.3 1 <0> -0.1262 6 C4 4.6040 1.2447 -1.1550 C.3 1 <0> -0.1553 7 C5 4.6621 1.9112 0.2018 C.2 1 <0> 0.5175 8 O1 5.6419 2.4528 0.6683 O.2 1 <0> -0.5185 9 C6 1.1691 1.8016 0.0006 C.ar 1 <0> -0.1047 10 C7 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0661 11 C8 -1.2131 1.7689 0.0173 C.ar 1 <0> -0.1158 12 C9 -1.1932 3.1508 0.0305 C.ar 1 <0> 0.0748 13 N2 -0.0495 3.8092 0.0231 N.ar 1 <0> -0.1157 14 C10 1.1118 3.1819 0.0086 C.ar 1 <0> 0.0866 15 O2 -0.0687 5.2251 0.0304 O.3 1 <0> -0.5434 16 H2 3.3959 1.6133 2.9011 H 1 <0> 0.0632 17 H3 3.7922 3.2465 2.3147 H 1 <0> 0.0821 18 H4 2.1232 2.6391 2.1966 H 1 <0> 0.0681 19 H5 2.8783 0.1606 -1.9561 H 1 <0> 0.1027 20 H6 2.7187 1.9479 -2.0158 H 1 <0> 0.0880 21 H7 5.0773 1.8732 -1.9094 H 1 <0> 0.1092 22 H8 5.0806 0.2651 -1.1195 H 1 <0> 0.1112 23 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1586 24 H10 -2.1523 1.2357 0.0184 H 1 <0> 0.1690 25 H11 -2.1242 3.6980 0.0420 H 1 <0> 0.1849 26 H12 2.0277 3.7543 0.0033 H 1 <0> 0.1778 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 15 1 27 14 26 1 @MOLECULE ZINC04026294 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1339 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0583 3 C3 -1.4159 -0.5374 0.0715 C.3 1 <0> -0.1023 4 C4 -2.0791 0.0934 1.3064 C.3 1 <0> -0.1241 5 C5 -1.3003 -0.2134 2.5818 C.3 1 <0> -0.0662 6 H1 -1.3446 -1.2841 2.7812 H 1 <0> 0.0803 7 C6 0.1709 0.2202 2.4645 C.3 1 <0> -0.0824 8 H2 0.2242 1.2984 2.3140 H 1 <0> 0.0887 9 C7 0.7515 -0.5271 1.2570 C.3 1 <0> -0.0827 10 H3 0.6133 -1.6031 1.3623 H 1 <0> 0.0798 11 C8 2.2067 -0.1918 0.9121 C.3 1 <0> -0.1136 12 C9 2.3046 -0.5733 -0.5902 C.3 1 <0> -0.1574 13 C10 0.8634 -0.5029 -1.1537 C.3 1 <0> 0.1106 14 H4 0.5333 -1.4920 -1.4712 H 1 <0> 0.0575 15 O1 0.8038 0.4147 -2.2475 O.3 1 <0> -0.5602 16 C11 0.9290 -0.1590 3.7367 C.3 1 <0> -0.1128 17 C12 0.3475 0.5957 4.9378 C.3 1 <0> -0.0975 18 C13 -1.1409 0.2955 4.9932 C.2 1 <0> -0.0155 19 C14 -1.6603 -0.1687 6.1265 C.2 1 <0> -0.2322 20 C15 -3.0916 -0.5005 6.1709 C.2 1 <0> 0.3921 21 O2 -3.7224 -0.4889 7.2073 O.2 1 <0> -0.4585 22 C16 -3.7331 -0.8578 4.8432 C.3 1 <0> -0.1652 23 C17 -3.4175 0.2686 3.8599 C.3 1 <0> -0.1108 24 C18 -1.9215 0.5439 3.7558 C.3 1 <0> -0.0227 25 C19 -1.7681 2.0329 3.4394 C.3 1 <0> 0.0704 26 O3 -2.3307 2.8060 4.5014 O.3 1 <0> -0.5681 27 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0550 28 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0607 29 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0570 30 H8 -1.9630 -0.2556 -0.8282 H 1 <0> 0.0686 31 H9 -1.3998 -1.6226 0.1725 H 1 <0> 0.0647 32 H10 -2.1281 1.1739 1.1708 H 1 <0> 0.0724 33 H11 -3.0917 -0.2977 1.4052 H 1 <0> 0.0711 34 H12 2.4015 0.8713 1.0535 H 1 <0> 0.0705 35 H13 2.8928 -0.7933 1.5083 H 1 <0> 0.0670 36 H14 2.9464 0.1344 -1.1149 H 1 <0> 0.0727 37 H15 2.6980 -1.5845 -0.6945 H 1 <0> 0.0673 38 H16 1.3329 0.1498 -3.0124 H 1 <0> 0.3758 39 H17 0.8386 -1.2321 3.9054 H 1 <0> 0.0672 40 H18 1.9815 0.1002 3.6215 H 1 <0> 0.0721 41 H19 0.8276 0.2561 5.8555 H 1 <0> 0.0786 42 H20 0.5041 1.6671 4.8123 H 1 <0> 0.0813 43 H21 -1.0398 -0.3001 7.0006 H 1 <0> 0.1347 44 H22 -3.3212 -1.7971 4.4743 H 1 <0> 0.0966 45 H23 -4.8122 -0.9494 4.9667 H 1 <0> 0.0914 46 H24 -3.8004 -0.0040 2.8764 H 1 <0> 0.0855 47 H25 -3.9188 1.1777 4.1920 H 1 <0> 0.0820 48 H26 -0.7106 2.2751 3.3345 H 1 <0> 0.0563 49 H27 -2.2873 2.2620 2.5088 H 1 <0> 0.0559 50 H28 -2.2687 3.7617 4.3678 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 43 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 26 1 51 25 48 1 52 25 49 1 53 26 50 1 @MOLECULE ZINC14449065 68 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1203 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1206 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1202 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1205 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1198 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1205 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1191 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1193 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1206 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.0935 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1840 12 C12 -7.0714 -10.2782 0.0144 C.2 1 <0> 0.4873 13 O1 -6.0074 -10.8733 0.0010 O.co2 1 <0> -0.7000 14 O2 -8.1189 -10.9021 0.0210 O.co2 1 <0> -0.7102 15 C13 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1206 16 C14 1.3960 3.5852 0.0080 C.3 1 <0> -0.1204 17 C15 2.8313 4.1148 -0.0029 C.3 1 <0> -0.1207 18 C16 2.8106 5.6446 0.0055 C.3 1 <0> -0.1204 19 C17 4.2460 6.1742 -0.0053 C.3 1 <0> -0.1208 20 C18 4.2252 7.7040 0.0031 C.3 1 <0> -0.1203 21 C19 5.6606 8.2336 -0.0078 C.3 1 <0> -0.1197 22 C20 5.6399 9.7634 0.0006 C.3 1 <0> -0.1177 23 C21 7.0753 10.2930 -0.0102 C.3 1 <0> -0.1220 24 C22 7.0545 11.8229 -0.0018 C.3 1 <0> 0.0736 25 O3 8.3951 12.3175 -0.0119 O.3 1 <0> -0.5770 26 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0600 27 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0600 28 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 29 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 30 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0598 31 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0598 32 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0601 33 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0601 34 H9 -3.3581 -2.2415 0.9121 H 1 <0> 0.0594 35 H10 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0594 36 H11 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0599 37 H12 -2.3000 -4.4840 0.8900 H 1 <0> 0.0599 38 H13 -4.7728 -4.3010 0.9146 H 1 <0> 0.0583 39 H14 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0583 40 H15 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0593 41 H16 -3.7146 -6.5434 0.8924 H 1 <0> 0.0593 42 H17 -6.1874 -6.3604 0.9170 H 1 <0> 0.0536 43 H18 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0536 44 H19 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0570 45 H20 -5.1293 -8.6028 0.8949 H 1 <0> 0.0570 46 H21 -7.6020 -8.4198 0.9195 H 1 <0> 0.0540 47 H22 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0540 48 H23 1.9439 1.6943 0.8826 H 1 <0> 0.0603 49 H24 1.9269 1.7038 -0.8972 H 1 <0> 0.0602 50 H25 0.8688 3.9463 -0.8751 H 1 <0> 0.0601 51 H26 0.8858 3.9367 0.9048 H 1 <0> 0.0601 52 H27 3.3585 3.7537 0.8802 H 1 <0> 0.0604 53 H28 3.3415 3.7632 -0.8997 H 1 <0> 0.0604 54 H29 2.2834 6.0057 -0.8775 H 1 <0> 0.0603 55 H30 2.3004 5.9961 0.9023 H 1 <0> 0.0603 56 H31 4.7732 5.8131 0.8777 H 1 <0> 0.0608 57 H32 4.7562 5.8227 -0.9021 H 1 <0> 0.0608 58 H33 3.6980 8.0651 -0.8800 H 1 <0> 0.0609 59 H34 3.7150 8.0555 0.8999 H 1 <0> 0.0609 60 H35 6.1878 7.8725 0.8753 H 1 <0> 0.0625 61 H36 6.1708 7.8821 -0.9046 H 1 <0> 0.0625 62 H37 5.1127 10.1245 -0.8824 H 1 <0> 0.0633 63 H38 5.1297 10.1150 0.8974 H 1 <0> 0.0633 64 H39 7.6024 9.9319 0.8728 H 1 <0> 0.0690 65 H40 7.5854 9.9415 -0.9070 H 1 <0> 0.0690 66 H41 6.5273 12.1839 -0.8849 H 1 <0> 0.0448 67 H42 6.5443 12.1744 0.8950 H 1 <0> 0.0448 68 H43 8.4584 13.2824 -0.0074 H 1 <0> 0.3800 @BOND 1 1 2 1 2 1 15 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 2 36 12 14 1 37 15 16 1 38 15 48 1 39 15 49 1 40 16 17 1 41 16 50 1 42 16 51 1 43 17 18 1 44 17 52 1 45 17 53 1 46 18 19 1 47 18 54 1 48 18 55 1 49 19 20 1 50 19 56 1 51 19 57 1 52 20 21 1 53 20 58 1 54 20 59 1 55 21 22 1 56 21 60 1 57 21 61 1 58 22 23 1 59 22 62 1 60 22 63 1 61 23 24 1 62 23 64 1 63 23 65 1 64 24 25 1 65 24 66 1 66 24 67 1 67 25 68 1 @MOLECULE ZINC40165547 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0191 1.2821 -0.0610 C.2 1 <0> -0.2186 2 C2 1.3899 1.6229 -0.1209 C.2 1 <0> -0.1795 3 C3 2.0822 0.4754 -0.0047 C.2 1 <0> -0.0432 4 O1 1.2082 -0.5365 0.1217 O.3 1 <0> -0.1709 5 C4 -0.0444 -0.0532 0.0882 C.2 1 <0> -0.0258 6 C5 3.5836 0.3470 -0.0150 C.3 1 <0> 0.2131 7 N1 4.0927 0.4580 1.3542 N.pl3 1 <0> -0.6953 8 C6 5.4524 0.3700 1.5962 C.ar 1 <0> 0.5040 9 C7 5.9580 0.4685 2.9039 C.ar 1 <0> -0.1098 10 C8 7.3475 0.3717 3.0869 C.ar 1 <0> 0.3097 11 N2 8.1278 0.1916 2.0259 N.ar 1 <0> -0.5311 12 C9 7.6097 0.1047 0.8191 C.ar 1 <0> 0.3627 13 N3 6.3100 0.1850 0.5981 N.ar 1 <0> -0.5891 14 N4 7.5612 0.4995 4.4360 N.pl3 1 <0> -0.4937 15 C10 6.3449 0.6655 5.0285 C.2 1 <0> 0.2565 16 N5 5.4056 0.6470 4.1279 N.2 1 <0> -0.4633 17 C11 8.8587 0.4636 5.1154 C.3 1 <0> 0.3218 18 H1 9.1989 -0.5689 5.1950 H 1 <0> 0.1476 19 C12 8.7181 1.0644 6.5165 C.3 1 <0> 0.0836 20 H2 9.6735 1.0012 7.0374 H 1 <0> 0.1036 21 C13 8.2978 2.5323 6.3944 C.3 1 <0> 0.0322 22 H3 7.3194 2.5930 5.9178 H 1 <0> 0.0828 23 C14 9.3297 3.2782 5.5428 C.3 1 <0> 0.0489 24 H4 10.2974 3.2598 6.0441 H 1 <0> 0.0831 25 C15 9.4466 2.5920 4.1794 C.3 1 <0> 0.0971 26 H5 8.4890 2.6465 3.6616 H 1 <0> 0.0779 27 O2 9.8100 1.2224 4.3662 O.3 1 <0> -0.3235 28 C16 10.5188 3.2952 3.3445 C.3 1 <0> 0.0932 29 O3 10.5472 2.7303 2.0322 O.3 1 <0> -0.5530 30 O4 8.9109 4.6326 5.3628 O.3 1 <0> -0.5487 31 O5 8.2333 3.1209 7.6949 O.3 1 <0> -0.5539 32 O6 7.7263 0.3417 7.2486 O.3 1 <0> -0.5489 33 H6 -0.8166 1.9637 -0.1192 H 1 <0> 0.1515 34 H7 1.8022 2.6142 -0.2381 H 1 <0> 0.1509 35 H8 -0.9492 -0.6375 0.1679 H 1 <0> 0.2059 36 H9 3.8626 -0.6220 -0.4289 H 1 <0> 0.0881 37 H10 4.0120 1.1405 -0.6273 H 1 <0> 0.1020 38 H11 3.4767 0.5931 2.0912 H 1 <0> 0.4197 39 H12 8.2718 -0.0413 -0.0215 H 1 <0> 0.2032 40 H13 6.1843 0.7936 6.0888 H 1 <0> 0.2315 41 H14 10.2878 4.3583 3.2775 H 1 <0> 0.0708 42 H15 11.4919 3.1639 3.8177 H 1 <0> 0.0547 43 H16 11.2053 3.1289 1.4466 H 1 <0> 0.3810 44 H17 8.8119 5.1267 6.1881 H 1 <0> 0.3837 45 H18 7.9725 4.0520 7.6927 H 1 <0> 0.3872 46 H19 7.5846 0.6690 8.1475 H 1 <0> 0.4001 @BOND 1 1 5 2 2 1 2 1 3 1 33 1 4 2 3 2 5 2 34 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 35 1 10 6 7 1 11 6 36 1 12 6 37 1 13 7 8 1 14 7 38 1 15 8 13 ar 16 8 9 ar 17 9 16 1 18 9 10 ar 19 10 11 ar 20 10 14 1 21 11 12 ar 22 12 13 ar 23 12 39 1 24 14 15 1 25 14 17 1 26 15 16 2 27 15 40 1 28 17 18 1 29 17 27 1 30 17 19 1 31 19 20 1 32 19 21 1 33 19 32 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 28 1 43 28 29 1 44 28 41 1 45 28 42 1 46 29 43 1 47 30 44 1 48 31 45 1 49 32 46 1 @MOLECULE ZINC01655440 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1755 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1210 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.0782 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4916 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.7120 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.7045 7 N1 0.6043 -0.4911 1.2455 N.am 1 <0> -0.6804 8 C4 1.1878 -1.7055 1.2812 C.2 1 <0> 0.7122 9 O3 1.2144 -2.3968 0.2814 O.2 1 <0> -0.6165 10 N2 1.7418 -2.1536 2.4252 N.am 1 <0> -0.8808 11 C5 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4921 12 O4 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6889 13 O5 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7246 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0723 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0517 16 H4 0.5831 0.0604 2.0432 H 1 <0> 0.3801 17 H5 1.7206 -1.6021 3.2229 H 1 <0> 0.3860 18 H6 2.1618 -3.0276 2.4509 H 1 <0> 0.3981 @BOND 1 1 2 1 2 1 11 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 am 11 7 16 1 12 8 9 2 13 8 10 am 14 10 17 1 15 10 18 1 16 11 12 2 17 11 13 1 @MOLECULE ZINC12495027 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3236 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2068 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5267 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6502 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.4985 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6123 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4969 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8245 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2798 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1056 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> -0.1843 12 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0813 13 H2 6.2864 0.7214 0.9741 H 1 <0> 0.0868 14 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0896 15 H3 5.9566 3.0441 -0.9339 H 1 <0> 0.0933 16 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3292 17 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1424 18 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7620 19 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2812 20 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1171 21 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1272 22 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0905 23 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.2117 24 O7 9.9265 1.5320 -6.4376 O.2 1 <0> -1.1926 25 O8 8.0512 0.2186 -7.5792 O.3 1 <0> -1.2039 26 O9 8.0173 2.7767 -7.5999 O.3 1 <0> -1.2045 27 O10 6.6574 2.7129 1.4379 O.3 1 <0> -0.5506 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1501 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1724 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4091 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4093 32 H8 4.2766 2.5821 1.9942 H 1 <0> 0.0873 33 H9 4.0926 0.8265 1.6864 H 1 <0> 0.0922 34 H10 7.8006 1.3032 -1.0742 H 1 <0> 0.0697 35 H11 6.5461 0.0768 -1.3746 H 1 <0> 0.0584 36 H12 6.6942 2.6209 2.3999 H 1 <0> 0.3731 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 27 36 1 @MOLECULE ZINC24433941 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0748 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0591 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0536 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0683 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1874 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0665 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1693 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0477 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0898 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0559 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1435 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0628 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7456 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1345 15 O2 4.5139 0.9595 -0.2719 O.2 1 <0> -1.1791 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2007 17 O4 3.9552 0.0289 -2.5885 O.3 1 <0> -1.1829 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5190 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7242 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1570 21 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.1965 22 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.1947 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1901 24 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7277 25 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2216 26 O11 -2.4745 5.7419 1.5538 O.2 1 <0> -1.1003 27 O12 -3.9026 3.6739 1.7761 O.3 1 <0> -1.1251 28 O13 -3.1471 4.9196 3.9009 O.3 1 <0> -0.8890 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5354 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5357 31 H7 3.2571 3.3657 -0.7761 H 1 <0> 0.3618 32 H8 -3.9394 5.4719 3.9494 H 1 <0> 0.3893 33 H9 -2.1327 0.1197 1.2724 H 1 <0> 0.3482 34 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3550 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 28 32 1 33 29 33 1 34 30 34 1 @MOLECULE ZINC03861759 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4254 0.9199 0.0186 C.2 1 <0> -0.2973 2 C2 -3.5929 1.6058 0.0283 C.2 1 <0> 0.2010 3 N1 -3.5653 2.9681 0.0360 N.am 1 <0> -0.5200 4 C3 -2.3905 3.6243 0.0336 C.2 1 <0> 0.6415 5 O1 -2.3846 4.8442 0.0406 O.2 1 <0> -0.4928 6 N2 -1.2340 2.9637 0.0296 N.2 1 <0> -0.5957 7 C4 -1.2116 1.6374 0.0167 C.2 1 <0> 0.4490 8 N3 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7523 9 C5 -4.8212 3.7224 0.0466 C.3 1 <0> 0.2781 10 H1 -5.6700 3.0460 -0.0546 H 1 <0> 0.1066 11 C6 -4.9426 4.5466 1.3475 C.3 1 <0> -0.1845 12 C7 -5.6130 5.8647 0.8935 C.3 1 <0> 0.0804 13 H2 -4.9604 6.7158 1.0883 H 1 <0> 0.0850 14 C8 -5.8194 5.6774 -0.6259 C.3 1 <0> 0.0917 15 H3 -6.8223 5.3029 -0.8310 H 1 <0> 0.0883 16 O2 -4.8288 4.7012 -1.0153 O.3 1 <0> -0.3279 17 C9 -5.5841 6.9978 -1.3622 C.3 1 <0> 0.1407 18 O3 -5.8214 6.8131 -2.7592 O.3 1 <0> -0.7531 19 P1 -5.6675 7.9975 -3.8388 P.3 1 <0> 2.1343 20 O4 -4.3140 8.5869 -3.7350 O.2 1 <0> -1.1643 21 O5 -6.8694 6.0377 1.5519 O.3 1 <0> -0.5522 22 H4 -2.4240 -0.1601 0.0127 H 1 <0> 0.1578 23 H5 -4.5356 1.0789 0.0303 H 1 <0> 0.1757 24 H6 0.0554 0.3907 0.8228 H 1 <0> 0.3648 25 H7 0.8223 1.4622 0.0021 H 1 <0> 0.3727 26 H8 -5.5696 4.0269 2.0719 H 1 <0> 0.0884 27 H9 -3.9564 4.7450 1.7673 H 1 <0> 0.0905 28 H10 -6.2649 7.7559 -0.9751 H 1 <0> 0.0544 29 H11 -4.5547 7.3212 -1.2082 H 1 <0> 0.0471 30 H12 -6.7986 6.1596 2.5086 H 1 <0> 0.3737 31 O6 -5.8825 7.4045 -5.3202 O.3 1 <0> -1.1805 32 O7 -6.7712 9.1335 -3.5502 O.3 1 <0> -1.2013 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 26 1 19 11 27 1 20 12 13 1 21 12 14 1 22 12 21 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 28 1 28 17 29 1 29 18 19 1 30 19 20 2 31 19 31 1 32 19 32 1 33 21 30 1 @MOLECULE ZINC05004607 53 56 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 3.9885 -1.5687 0.8846 C.ar 1 <0> -0.0503 2 C2 5.2122 -2.2037 0.8636 C.ar 1 <0> -0.1349 3 C3 6.1747 -1.8316 -0.0639 C.ar 1 <0> 0.1096 4 C4 5.9076 -0.8173 -0.9822 C.ar 1 <0> 0.0754 5 C5 4.6818 -0.1805 -0.9710 C.ar 1 <0> -0.0899 6 C6 3.7115 -0.5555 -0.0368 C.ar 1 <0> -0.0652 7 C7 2.4012 0.1206 -0.0202 C.2 1 <0> 0.1660 8 C8 1.2712 -0.6396 0.0228 C.2 1 <0> -0.0639 9 C9 0.0027 -0.0038 0.0388 C.2 1 <0> 0.4105 10 O1 -1.0311 -0.6519 0.0776 O.2 1 <0> -0.4384 11 C10 -0.0179 1.4673 0.0074 C.ar 1 <0> -0.2830 12 C11 -1.2259 2.1774 0.0147 C.ar 1 <0> 0.2441 13 C12 -1.2034 3.5592 -0.0101 C.ar 1 <0> -0.2437 14 C13 0.0101 4.2377 -0.0529 C.ar 1 <0> 0.2125 15 C14 1.2086 3.5420 -0.0664 C.ar 1 <0> -0.1842 16 C15 1.2070 2.1555 -0.0363 C.ar 1 <0> 0.1995 17 O2 2.3657 1.4639 -0.0484 O.3 1 <0> -0.2048 18 O3 0.0205 5.5949 -0.0822 O.3 1 <0> -0.2829 19 C16 -1.2474 6.2539 -0.0662 C.3 1 <0> 0.2216 20 H1 -1.8930 5.8185 -0.8289 H 1 <0> 0.0753 21 C17 -1.0515 7.7448 -0.3535 C.3 1 <0> 0.0668 22 H2 -0.6301 7.8713 -1.3508 H 1 <0> 0.0759 23 C18 -2.4068 8.4543 -0.2753 C.3 1 <0> 0.0794 24 H3 -3.0691 8.0615 -1.0468 H 1 <0> 0.0817 25 C19 -3.0227 8.2042 1.1047 C.3 1 <0> 0.0897 26 H4 -4.0121 8.6593 1.1499 H 1 <0> 0.0771 27 C20 -3.1424 6.6956 1.3357 C.3 1 <0> 0.1117 28 H5 -3.8130 6.2660 0.5915 H 1 <0> 0.0828 29 O4 -1.8519 6.0932 1.2186 O.3 1 <0> -0.3618 30 C21 -3.7015 6.4366 2.7362 C.3 1 <0> 0.0897 31 O5 -3.9226 5.0354 2.9092 O.3 1 <0> -0.5691 32 O6 -2.1868 8.7779 2.1118 O.3 1 <0> -0.5285 33 O7 -2.2234 9.8581 -0.4697 O.3 1 <0> -0.5448 34 O8 -0.1626 8.3050 0.6150 O.3 1 <0> -0.5198 35 O9 -2.4090 1.5134 0.0508 O.3 1 <0> -0.4736 36 O10 1.3584 -1.9974 0.0497 O.3 1 <0> -0.4565 37 O11 6.8537 -0.4550 -1.8895 O.3 1 <0> -0.4836 38 O12 7.3810 -2.4570 -0.0768 O.3 1 <0> -0.4856 39 H6 3.2426 -1.8575 1.6103 H 1 <0> 0.1453 40 H7 5.4235 -2.9897 1.5735 H 1 <0> 0.1449 41 H8 4.4736 0.6054 -1.6819 H 1 <0> 0.1418 42 H9 -2.1304 4.1133 -0.0007 H 1 <0> 0.1492 43 H10 2.1445 4.0799 -0.1001 H 1 <0> 0.1565 44 H11 -2.9885 6.7868 3.4825 H 1 <0> 0.0705 45 H12 -4.6442 6.9706 2.8555 H 1 <0> 0.0660 46 H13 -4.2775 4.7974 3.7766 H 1 <0> 0.3853 47 H14 -2.0636 9.7329 2.0237 H 1 <0> 0.3862 48 H15 -1.8300 10.0890 -1.3223 H 1 <0> 0.3878 49 H16 0.7150 7.8991 0.6247 H 1 <0> 0.3821 50 H17 -2.7355 1.3398 0.9443 H 1 <0> 0.4063 51 H18 1.3630 -2.4086 -0.8255 H 1 <0> 0.3885 52 H19 7.4432 0.2478 -1.5836 H 1 <0> 0.3907 53 H20 8.0462 -2.0402 0.4878 H 1 <0> 0.3938 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC00056758 40 41 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-4-methyl-pentanoic acid @ATOM 1 C1 -0.3514 5.6989 -2.3437 C.3 1 <0> -0.1444 2 C2 0.3614 5.1546 -1.1041 C.3 1 <0> -0.0962 3 C3 -0.3612 5.6401 0.1541 C.3 1 <0> -0.1471 4 C4 0.3509 3.6251 -1.1401 C.3 1 <0> -0.1039 5 C5 1.1874 3.0818 0.0201 C.3 1 <0> 0.1029 6 H1 0.8015 3.4740 0.9610 H 1 <0> 0.0889 7 C6 1.1101 1.5769 0.0336 C.2 1 <0> 0.4570 8 O1 2.1168 0.9192 -0.0841 O.co2 1 <0> -0.6300 9 N1 2.5822 3.4977 -0.1468 N.am 1 <0> -0.7032 10 C7 3.3897 3.5948 0.9279 C.2 1 <0> 0.5139 11 O2 2.9616 3.3379 2.0332 O.2 1 <0> -0.5359 12 C8 4.8244 4.0225 0.7562 C.3 1 <0> -0.0656 13 C9 5.5046 4.0505 2.1007 C.2 1 <0> -0.1384 14 C10 5.6590 5.1212 2.8953 C.2 1 <0> 0.0530 15 N2 6.3233 4.7633 4.0368 N.pl3 1 <0> -0.5973 16 H2 6.5488 5.3660 4.7626 H 1 <0> 0.4124 17 C11 6.6279 3.4210 3.9998 C.ar 1 <0> 0.0951 18 C12 6.1284 2.9155 2.7853 C.ar 1 <0> -0.0888 19 C13 6.2931 1.5651 2.4727 C.ar 1 <0> -0.0584 20 C14 6.9397 0.7397 3.3492 C.ar 1 <0> -0.1508 21 C15 7.4346 1.2335 4.5481 C.ar 1 <0> -0.1008 22 C16 7.2828 2.5630 4.8768 C.ar 1 <0> -0.1381 23 H3 -0.3870 6.7872 -2.2938 H 1 <0> 0.0484 24 H4 0.1914 5.3937 -3.2383 H 1 <0> 0.0513 25 H5 -1.3664 5.3035 -2.3820 H 1 <0> 0.0538 26 H6 1.3916 5.5107 -1.0917 H 1 <0> 0.0662 27 H7 0.1466 5.2524 1.0372 H 1 <0> 0.0581 28 H8 -0.3537 6.7298 0.1798 H 1 <0> 0.0459 29 H9 -1.3913 5.2840 0.1417 H 1 <0> 0.0544 30 H10 0.7727 3.2810 -2.0845 H 1 <0> 0.0591 31 H11 -0.6743 3.2665 -1.0480 H 1 <0> 0.0838 32 H12 2.9245 3.7032 -1.0308 H 1 <0> 0.3893 33 H13 5.3384 3.3168 0.1036 H 1 <0> 0.0972 34 H14 4.8563 5.0175 0.3122 H 1 <0> 0.0928 35 H15 5.3089 6.1174 2.6683 H 1 <0> 0.1666 36 H16 5.9108 1.1739 1.5414 H 1 <0> 0.1231 37 H17 7.0664 -0.3051 3.1070 H 1 <0> 0.1204 38 H18 7.9435 0.5689 5.2305 H 1 <0> 0.1209 39 H19 7.6709 2.9374 5.8126 H 1 <0> 0.1150 40 O3 -0.0771 0.9671 0.1764 O.co2 1 <0> -0.7706 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 40 1 19 9 10 am 20 9 32 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 33 1 25 12 34 1 26 13 18 1 27 13 14 2 28 14 15 1 29 14 35 1 30 15 16 1 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 22 ar 40 21 38 1 41 22 39 1 @MOLECULE ZINC18185774 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3929 0.0097 C.ar 1 <0> -0.0705 2 C2 1.1675 2.0983 0.0022 C.ar 1 <0> -0.1309 3 C3 2.3803 1.4240 -0.0135 C.ar 1 <0> 0.1099 4 C4 2.4067 0.0300 -0.0212 C.ar 1 <0> 0.0792 5 C5 1.2240 -0.6832 -0.0138 C.ar 1 <0> -0.0904 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0661 7 C7 -1.2642 -0.7606 0.0105 C.2 1 <0> 0.2069 8 C8 -2.4374 -0.0724 0.0203 C.2 1 <0> -0.3067 9 C9 -3.6620 -0.7813 0.0286 C.2 1 <0> 0.4226 10 O1 -4.7331 -0.1964 0.0371 O.2 1 <0> -0.4521 11 C10 -3.5935 -2.2524 0.0260 C.ar 1 <0> -0.2661 12 C11 -4.7554 -3.0344 0.0332 C.ar 1 <0> 0.2196 13 C12 -4.6484 -4.4128 0.0300 C.ar 1 <0> -0.2046 14 C13 -3.3955 -5.0163 0.0203 C.ar 1 <0> 0.1928 15 C14 -2.2415 -4.2483 0.0131 C.ar 1 <0> -0.1829 16 C15 -2.3286 -2.8648 0.0157 C.ar 1 <0> 0.1832 17 O2 -1.2147 -2.1022 0.0028 O.3 1 <0> -0.2181 18 O3 -3.3016 -6.3705 0.0182 O.3 1 <0> -0.4872 19 O4 -5.9771 -2.4436 0.0436 O.3 1 <0> -0.4722 20 O5 3.5971 -0.6274 -0.0366 O.3 1 <0> -0.4831 21 O6 3.5446 2.1239 -0.0217 O.3 1 <0> -0.4848 22 H1 -0.9593 1.9201 0.0260 H 1 <0> 0.1451 23 H2 1.1515 3.1781 0.0081 H 1 <0> 0.1468 24 H3 1.2430 -1.7630 -0.0205 H 1 <0> 0.1466 25 H4 -2.4342 1.0076 0.0222 H 1 <0> 0.1649 26 H5 -5.5400 -5.0224 0.0355 H 1 <0> 0.1504 27 H6 -1.2739 -4.7281 0.0059 H 1 <0> 0.1535 28 H7 -3.2809 -6.7620 -0.8658 H 1 <0> 0.4041 29 H8 -6.3379 -2.2705 -0.8367 H 1 <0> 0.4034 30 H9 3.9502 -0.8223 0.8423 H 1 <0> 0.3919 31 H10 3.8907 2.3221 0.8592 H 1 <0> 0.3948 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC05004608 53 56 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 8.0160 3.0628 -3.0277 C.ar 1 <0> -0.0697 2 C2 9.3095 3.5401 -3.0336 C.ar 1 <0> -0.1363 3 C3 10.3764 2.6609 -3.1509 C.ar 1 <0> 0.1090 4 C4 10.1458 1.2905 -3.2627 C.ar 1 <0> 0.0772 5 C5 8.8529 0.8044 -3.2526 C.ar 1 <0> -0.0712 6 C6 7.7773 1.6906 -3.1398 C.ar 1 <0> -0.0648 7 C7 6.3948 1.1779 -3.1331 C.2 1 <0> 0.1643 8 C8 6.0213 0.2858 -4.0929 C.2 1 <0> -0.0637 9 C9 4.6943 -0.2168 -4.1000 C.2 1 <0> 0.4097 10 O1 4.3239 -1.0174 -4.9438 O.2 1 <0> -0.4379 11 C10 3.7823 0.2644 -3.0502 C.ar 1 <0> -0.2820 12 C11 2.4547 -0.1786 -2.9818 C.ar 1 <0> 0.2440 13 C12 1.6309 0.2920 -1.9766 C.ar 1 <0> -0.2409 14 C13 2.1144 1.2082 -1.0484 C.ar 1 <0> 0.2095 15 C14 3.4260 1.6515 -1.1102 C.ar 1 <0> -0.1862 16 C15 4.2700 1.1860 -2.1073 C.ar 1 <0> 0.1977 17 O2 5.5496 1.6082 -2.1808 O.3 1 <0> -0.2049 18 O3 1.2949 1.6686 -0.0688 O.3 1 <0> -0.3202 19 C16 -0.0457 1.1738 -0.0587 C.3 1 <0> 0.2104 20 H1 -0.0308 0.0842 -0.0334 H 1 <0> 0.1200 21 C17 -0.7760 1.7034 1.1781 C.3 1 <0> 0.0684 22 H2 -0.2345 1.4058 2.0761 H 1 <0> 0.0791 23 C18 -0.8456 3.2318 1.1050 C.3 1 <0> 0.0809 24 H3 0.1632 3.6440 1.1252 H 1 <0> 0.0862 25 C19 -1.5394 3.6388 -0.1987 C.3 1 <0> 0.0926 26 H4 -1.5438 4.7253 -0.2851 H 1 <0> 0.0737 27 C20 -0.7793 3.0345 -1.3822 C.3 1 <0> 0.1030 28 H5 0.2336 3.4363 -1.4071 H 1 <0> 0.0845 29 O4 -0.7249 1.6139 -1.2365 O.3 1 <0> -0.3458 30 C21 -1.5001 3.3865 -2.6851 C.3 1 <0> 0.0887 31 O5 -0.7304 2.9218 -3.7958 O.3 1 <0> -0.5659 32 O6 -2.8833 3.1532 -0.1961 O.3 1 <0> -0.5319 33 O7 -1.5888 3.7320 2.2183 O.3 1 <0> -0.5508 34 O8 -2.0998 1.1666 1.2174 O.3 1 <0> -0.5125 35 O9 1.9833 -1.0687 -3.8914 O.3 1 <0> -0.4709 36 O10 6.9137 -0.1201 -5.0368 O.3 1 <0> -0.4565 37 O11 11.1942 0.4318 -3.3770 O.3 1 <0> -0.4816 38 O12 11.6492 3.1366 -3.1562 O.3 1 <0> -0.4855 39 H6 7.1874 3.7495 -2.9367 H 1 <0> 0.1394 40 H7 9.4927 4.6009 -2.9472 H 1 <0> 0.1433 41 H8 8.6731 -0.2573 -3.3350 H 1 <0> 0.1478 42 H9 0.6081 -0.0491 -1.9144 H 1 <0> 0.1552 43 H10 3.7912 2.3597 -0.3812 H 1 <0> 0.1547 44 H11 -2.4806 2.9105 -2.6979 H 1 <0> 0.0687 45 H12 -1.6201 4.4677 -2.7532 H 1 <0> 0.0624 46 H13 -1.1282 3.1110 -4.6567 H 1 <0> 0.3839 47 H14 -3.4240 3.4960 0.5286 H 1 <0> 0.3852 48 H15 -1.2058 3.5109 3.0782 H 1 <0> 0.3862 49 H16 -2.1316 0.2010 1.2594 H 1 <0> 0.3779 50 H17 2.0962 -1.9934 -3.6319 H 1 <0> 0.4027 51 H18 6.9218 0.4293 -5.8325 H 1 <0> 0.3887 52 H19 11.5299 0.1061 -2.5306 H 1 <0> 0.3904 53 H20 12.0503 3.1967 -2.2784 H 1 <0> 0.3936 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC08216082 49 48 0 0 0 SMALL USER_CHARGES hexadecanal @ATOM 1 C1 -10.9252 13.9198 8.4011 C.3 1 <0> -0.1543 2 C2 -9.5899 13.1729 8.3907 C.3 1 <0> -0.1261 3 C3 -9.5544 12.2083 7.2037 C.3 1 <0> -0.1213 4 C4 -8.2191 11.4614 7.1933 C.3 1 <0> -0.1212 5 C5 -8.1836 10.4968 6.0062 C.3 1 <0> -0.1207 6 C6 -6.8483 9.7499 5.9958 C.3 1 <0> -0.1207 7 C7 -6.8127 8.7852 4.8087 C.3 1 <0> -0.1207 8 C8 -5.4775 8.0383 4.7983 C.3 1 <0> -0.1206 9 C9 -5.4419 7.0737 3.6113 C.3 1 <0> -0.1207 10 C10 -4.1067 6.3268 3.6009 C.3 1 <0> -0.1207 11 C11 -4.0711 5.3622 2.4138 C.3 1 <0> -0.1209 12 C12 -2.7359 4.6152 2.4034 C.3 1 <0> -0.1210 13 C13 -2.7003 3.6506 1.2164 C.3 1 <0> -0.1205 14 C14 -1.3650 2.9037 1.2060 C.3 1 <0> -0.1151 15 C15 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1844 16 C16 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3424 17 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4628 18 H1 -11.7416 13.2033 8.4907 H 1 <0> 0.0533 19 H2 -10.9505 14.6071 9.2468 H 1 <0> 0.0535 20 H3 -11.0347 14.4813 7.4733 H 1 <0> 0.0533 21 H4 -9.4805 12.6115 9.3186 H 1 <0> 0.0603 22 H5 -8.7735 13.8895 8.3012 H 1 <0> 0.0603 23 H6 -9.6638 12.7698 6.2758 H 1 <0> 0.0605 24 H7 -10.3708 11.4917 7.2932 H 1 <0> 0.0605 25 H8 -8.1096 10.8999 8.1211 H 1 <0> 0.0605 26 H9 -7.4027 12.1780 7.1037 H 1 <0> 0.0605 27 H10 -8.2930 11.0582 5.0784 H 1 <0> 0.0604 28 H11 -9.0000 9.7802 6.0957 H 1 <0> 0.0604 29 H12 -6.7388 9.1884 6.9236 H 1 <0> 0.0604 30 H13 -6.0318 10.4664 5.9063 H 1 <0> 0.0604 31 H14 -6.9222 9.3467 3.8809 H 1 <0> 0.0603 32 H15 -7.6292 8.0687 4.8983 H 1 <0> 0.0603 33 H16 -5.3680 7.4769 5.7262 H 1 <0> 0.0604 34 H17 -4.6610 8.7549 4.7088 H 1 <0> 0.0604 35 H18 -5.5514 7.6352 2.6834 H 1 <0> 0.0604 36 H19 -6.2584 6.3571 3.7008 H 1 <0> 0.0604 37 H20 -3.9972 5.7653 4.5287 H 1 <0> 0.0606 38 H21 -3.2902 7.0434 3.5113 H 1 <0> 0.0607 39 H22 -4.1806 5.9236 1.4860 H 1 <0> 0.0611 40 H23 -4.8876 4.6456 2.5034 H 1 <0> 0.0609 41 H24 -2.6264 4.0538 3.3313 H 1 <0> 0.0618 42 H25 -1.9194 5.3318 2.3139 H 1 <0> 0.0624 43 H26 -2.8098 4.2121 0.2885 H 1 <0> 0.0644 44 H27 -3.5168 2.9340 1.3059 H 1 <0> 0.0637 45 H28 -1.2556 2.3422 2.1338 H 1 <0> 0.0664 46 H29 -0.5486 3.6203 1.1164 H 1 <0> 0.0710 47 H30 -1.4300 2.4543 -0.8323 H 1 <0> 0.0890 48 H31 -2.1459 1.2225 0.1084 H 1 <0> 0.0849 49 H32 0.9136 1.7561 0.0028 H 1 <0> 0.0959 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 11 1 30 10 37 1 31 10 38 1 32 11 12 1 33 11 39 1 34 11 40 1 35 12 13 1 36 12 41 1 37 12 42 1 38 13 14 1 39 13 43 1 40 13 44 1 41 14 15 1 42 14 45 1 43 14 46 1 44 15 16 1 45 15 47 1 46 15 48 1 47 16 17 2 48 16 49 1 @MOLECULE ZINC18155852 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1842 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0858 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0606 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1790 5 H2 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1197 6 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.0257 7 N1 -0.2825 -2.6466 0.2041 N.2 1 <0> -0.3414 8 C5 -0.2030 -4.0051 0.2772 C.2 1 <0> -0.2178 9 C6 -1.3312 -4.7890 -0.0033 C.2 1 <0> 0.4660 10 N2 -1.2577 -6.1153 0.0792 N.2 1 <0> -0.6135 11 C7 -0.1274 -6.7121 0.4039 C.2 1 <0> 0.6747 12 N3 1.0063 -6.0065 0.6657 N.am 1 <0> -0.6597 13 C8 1.0016 -4.6566 0.6076 C.2 1 <0> 0.5776 14 O1 2.0157 -4.0177 0.8352 O.2 1 <0> -0.5081 15 N4 -0.0938 -8.0786 0.4800 N.pl3 1 <0> -0.8113 16 N5 -2.4990 -4.1476 -0.3712 N.pl3 1 <0> -0.7028 17 C9 -2.7183 -2.7897 0.1592 C.3 1 <0> 0.1381 18 O2 -2.1371 0.0205 1.1263 O.3 1 <0> -0.5510 19 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5454 20 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0561 21 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0627 22 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0692 23 H6 -0.8945 -8.5944 0.2963 H 1 <0> 0.4315 24 H7 0.7306 -8.5310 0.7177 H 1 <0> 0.4192 25 H8 -3.1480 -4.5749 -0.9517 H 1 <0> 0.4161 26 H9 -3.0806 -2.8495 1.1855 H 1 <0> 0.0744 27 H10 -3.4526 -2.2725 -0.4583 H 1 <0> 0.1029 28 H11 -1.7471 -0.1945 1.9846 H 1 <0> 0.3852 29 H12 1.6114 -0.1800 1.2187 H 1 <0> 0.3750 30 H13 1.8235 -6.4759 0.8957 H 1 <0> 0.4157 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 17 1 12 6 7 2 13 7 8 1 14 8 13 1 15 8 9 2 16 9 10 1 17 9 16 1 18 10 11 2 19 11 12 1 20 11 15 1 21 12 13 am 22 12 30 1 23 13 14 2 24 15 23 1 25 15 24 1 26 16 17 1 27 16 25 1 28 17 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @MOLECULE ZINC05004609 53 56 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 5.7831 1.3015 -0.9754 C.ar 1 <0> -0.0504 2 C2 6.9525 0.5712 -0.9859 C.ar 1 <0> -0.1350 3 C3 7.1410 -0.4562 -0.0726 C.ar 1 <0> 0.1095 4 C4 6.1508 -0.7523 0.8629 C.ar 1 <0> 0.0755 5 C5 4.9783 -0.0222 0.8824 C.ar 1 <0> -0.0898 6 C6 4.7882 1.0135 -0.0374 C.ar 1 <0> -0.0652 7 C7 3.5385 1.7959 -0.0217 C.2 1 <0> 0.1660 8 C8 3.6155 3.1559 -0.0520 C.2 1 <0> -0.0638 9 C9 2.4218 3.9230 -0.0374 C.2 1 <0> 0.4105 10 O1 2.4516 5.1431 -0.0639 O.2 1 <0> -0.4382 11 C10 1.1465 3.1904 0.0104 C.ar 1 <0> -0.2827 12 C11 -0.0804 3.8670 0.0273 C.ar 1 <0> 0.2443 13 C12 -1.2568 3.1427 0.0719 C.ar 1 <0> -0.2433 14 C13 -1.2210 1.7523 0.0954 C.ar 1 <0> 0.2117 15 C14 -0.0112 1.0764 0.0839 C.ar 1 <0> -0.1841 16 C15 1.1798 1.7853 0.0388 C.ar 1 <0> 0.1995 17 O2 2.3655 1.1411 0.0215 O.3 1 <0> -0.2047 18 O3 -2.3826 1.0507 0.1343 O.3 1 <0> -0.2840 19 C16 -3.5962 1.8051 0.1443 C.3 1 <0> 0.2254 20 H1 -3.5397 2.5744 0.9144 H 1 <0> 0.0794 21 C17 -4.7743 0.8730 0.4391 C.3 1 <0> 0.0627 22 H2 -4.8070 0.0798 -0.3077 H 1 <0> 0.0949 23 C18 -6.0768 1.6775 0.3886 C.3 1 <0> 0.0864 24 H3 -6.0654 2.4393 1.1681 H 1 <0> 0.0780 25 C19 -6.1962 2.3494 -0.9828 C.3 1 <0> 0.0864 26 H4 -7.0928 2.9687 -1.0082 H 1 <0> 0.0893 27 C20 -4.9631 3.2245 -1.2227 C.3 1 <0> 0.1089 28 H5 -4.9248 4.0126 -0.4706 H 1 <0> 0.0885 29 O4 -3.7852 2.4206 -1.1315 O.3 1 <0> -0.3672 30 C21 -5.0460 3.8520 -2.6156 C.3 1 <0> 0.0892 31 O5 -3.9562 4.7588 -2.7951 O.3 1 <0> -0.5680 32 O6 -6.2781 1.3485 -1.9994 O.3 1 <0> -0.5455 33 O7 -7.1878 0.8017 0.5901 O.3 1 <0> -0.5526 34 O8 -4.6167 0.3006 1.7390 O.3 1 <0> -0.5565 35 O9 -0.1135 5.2235 0.0004 O.3 1 <0> -0.4733 36 O10 4.8273 3.7736 -0.0954 O.3 1 <0> -0.4565 37 O11 6.3389 -1.7603 1.7562 O.3 1 <0> -0.4836 38 O12 8.2934 -1.1758 -0.0904 O.3 1 <0> -0.4855 39 H6 5.6374 2.0982 -1.6899 H 1 <0> 0.1453 40 H7 7.7220 0.7968 -1.7094 H 1 <0> 0.1448 41 H8 4.2101 -0.2510 1.6062 H 1 <0> 0.1419 42 H9 -2.2061 3.6574 0.0851 H 1 <0> 0.1490 43 H10 0.0039 -0.0033 0.1055 H 1 <0> 0.1566 44 H11 -4.9945 3.0679 -3.3710 H 1 <0> 0.0704 45 H12 -5.9878 4.3915 -2.7156 H 1 <0> 0.0680 46 H13 -3.9452 5.1945 -3.6583 H 1 <0> 0.3862 47 H14 -7.0354 0.7545 -1.9064 H 1 <0> 0.3906 48 H15 -7.1732 0.3365 1.4378 H 1 <0> 0.3969 49 H16 -3.8085 -0.2198 1.8442 H 1 <0> 0.3949 50 H17 -0.1451 5.5986 -0.8903 H 1 <0> 0.4062 51 H18 5.2000 3.9702 0.7750 H 1 <0> 0.3886 52 H19 6.0286 -2.6225 1.4474 H 1 <0> 0.3907 53 H20 8.2620 -1.9547 -0.6626 H 1 <0> 0.3938 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC05004610 53 56 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 0.2353 1.5005 0.9802 C.ar 1 <0> -0.0698 2 C2 -0.9693 2.1710 0.9923 C.ar 1 <0> -0.1370 3 C3 -1.2394 3.1366 0.0332 C.ar 1 <0> 0.1101 4 C4 -0.2919 3.4373 -0.9442 C.ar 1 <0> 0.0778 5 C5 0.9152 2.7661 -0.9660 C.ar 1 <0> -0.0715 6 C6 1.1876 1.7930 0.0003 C.ar 1 <0> -0.0656 7 C7 2.4765 1.0768 -0.0148 C.2 1 <0> 0.1660 8 C8 3.6265 1.7981 -0.1316 C.2 1 <0> -0.0654 9 C9 4.8751 1.1240 -0.1416 C.2 1 <0> 0.4101 10 O1 5.9261 1.7371 -0.2395 O.2 1 <0> -0.4391 11 C10 4.8532 -0.3436 -0.0358 C.ar 1 <0> -0.2826 12 C11 6.0387 -1.0905 -0.0439 C.ar 1 <0> 0.2432 13 C12 5.9764 -2.4675 0.0574 C.ar 1 <0> -0.2421 14 C13 4.7451 -3.1053 0.1667 C.ar 1 <0> 0.2082 15 C14 3.5684 -2.3731 0.1755 C.ar 1 <0> -0.1855 16 C15 3.6101 -0.9907 0.0748 C.ar 1 <0> 0.1976 17 O2 2.4730 -0.2638 0.0816 O.3 1 <0> -0.2046 18 O3 4.6955 -4.4583 0.2661 O.3 1 <0> -0.3094 19 C16 5.9424 -5.1561 0.2511 C.3 1 <0> 0.2126 20 H1 6.5896 -4.7606 1.0340 H 1 <0> 0.1214 21 C17 5.6962 -6.6469 0.4969 C.3 1 <0> 0.0665 22 H2 6.6501 -7.1735 0.5271 H 1 <0> 0.1044 23 C18 4.8357 -7.2084 -0.6391 C.3 1 <0> 0.0838 24 H3 3.8626 -6.7175 -0.6364 H 1 <0> 0.0825 25 C19 5.5394 -6.9479 -1.9745 C.3 1 <0> 0.0898 26 H4 4.9082 -7.2949 -2.7927 H 1 <0> 0.0852 27 C20 5.7917 -5.4454 -2.1249 C.3 1 <0> 0.0996 28 H5 4.8385 -4.9169 -2.1446 H 1 <0> 0.0899 29 O4 6.5709 -4.9817 -1.0204 O.3 1 <0> -0.3521 30 C21 6.5479 -5.1829 -3.4288 C.3 1 <0> 0.0891 31 O5 6.6812 -3.7740 -3.6268 O.3 1 <0> -0.5671 32 O6 6.7857 -7.6464 -2.0019 O.3 1 <0> -0.5488 33 O7 4.6620 -8.6151 -0.4569 O.3 1 <0> -0.5588 34 O8 5.0158 -6.8198 1.7416 O.3 1 <0> -0.5504 35 O9 7.2392 -0.4664 -0.1501 O.3 1 <0> -0.4742 36 O10 3.5783 3.1545 -0.2323 O.3 1 <0> -0.4561 37 O11 -0.5581 4.3880 -1.8795 O.3 1 <0> -0.4868 38 O12 -2.4282 3.7944 0.0498 O.3 1 <0> -0.4908 39 H6 0.4428 0.7491 1.7277 H 1 <0> 0.1392 40 H7 -1.7047 1.9438 1.7499 H 1 <0> 0.1432 41 H8 1.6486 2.9955 -1.7249 H 1 <0> 0.1478 42 H9 6.8860 -3.0498 0.0515 H 1 <0> 0.1544 43 H10 2.6184 -2.8796 0.2604 H 1 <0> 0.1547 44 H11 7.5372 -5.6371 -3.3728 H 1 <0> 0.0692 45 H12 5.9957 -5.6164 -4.2626 H 1 <0> 0.0648 46 H13 7.1519 -3.5334 -4.4365 H 1 <0> 0.3848 47 H14 6.7014 -8.6050 -1.9066 H 1 <0> 0.3898 48 H15 4.2278 -8.8534 0.3737 H 1 <0> 0.3952 49 H16 5.5021 -6.4815 2.5059 H 1 <0> 0.3889 50 H17 7.5419 -0.3483 -1.0609 H 1 <0> 0.4056 51 H18 3.6116 3.6135 0.6181 H 1 <0> 0.3873 52 H19 -0.9872 4.0469 -2.6761 H 1 <0> 0.3959 53 H20 -2.4226 4.6036 0.5791 H 1 <0> 0.3991 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC40165555 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1544 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1213 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1187 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1174 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1177 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> 0.0620 9 O1 2.8816 -6.5347 -4.9753 O.3 1 <0> -0.3669 10 C9 2.9564 -7.9578 -5.0814 C.3 1 <0> 0.2265 11 H1 1.9543 -8.3807 -5.0110 H 1 <0> 0.0655 12 C10 3.5773 -8.3374 -6.4283 C.3 1 <0> 0.0594 13 H2 4.5632 -7.8811 -6.5164 H 1 <0> 0.0835 14 C11 3.7094 -9.8613 -6.5094 C.3 1 <0> 0.0846 15 H3 2.7194 -10.3157 -6.4711 H 1 <0> 0.0769 16 C12 4.5455 -10.3541 -5.3243 C.3 1 <0> 0.0905 17 H4 5.5510 -9.9385 -5.3901 H 1 <0> 0.0798 18 C13 3.8872 -9.8966 -4.0201 C.3 1 <0> 0.1101 19 H5 2.8973 -10.3450 -3.9357 H 1 <0> 0.0811 20 O2 3.7664 -8.4727 -4.0227 O.3 1 <0> -0.3787 21 C14 4.7482 -10.3336 -2.8333 C.3 1 <0> 0.0899 22 O3 4.0778 -10.0099 -1.6135 O.3 1 <0> -0.5673 23 O4 4.6159 -11.7811 -5.3501 O.3 1 <0> -0.5505 24 O5 4.3534 -10.2209 -7.7333 O.3 1 <0> -0.5559 25 O6 2.7394 -7.8724 -7.4884 O.3 1 <0> -0.5562 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0534 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 29 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0605 30 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 31 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.0609 32 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0610 33 H13 1.2661 -2.3884 -0.3821 H 1 <0> 0.0616 34 H14 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0613 35 H15 0.9279 -2.1597 -3.4071 H 1 <0> 0.0625 36 H16 2.4777 -2.1435 -2.5317 H 1 <0> 0.0629 37 H17 2.0030 -4.4117 -1.6494 H 1 <0> 0.0653 38 H18 0.4533 -4.4279 -2.5247 H 1 <0> 0.0639 39 H19 1.6648 -4.1829 -4.6743 H 1 <0> 0.0700 40 H20 3.2146 -4.1667 -3.7990 H 1 <0> 0.0717 41 H21 2.7399 -6.4349 -2.9166 H 1 <0> 0.0648 42 H22 1.1901 -6.4511 -3.7919 H 1 <0> 0.0511 43 H23 4.9146 -11.4098 -2.8818 H 1 <0> 0.0778 44 H24 5.7067 -9.8158 -2.8695 H 1 <0> 0.0570 45 H25 4.5671 -10.2592 -0.8176 H 1 <0> 0.3848 46 H26 5.0191 -12.1406 -6.1522 H 1 <0> 0.3949 47 H27 3.8799 -9.9336 -8.5261 H 1 <0> 0.3952 48 H28 2.6086 -6.9143 -7.4949 H 1 <0> 0.3950 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 45 1 46 23 46 1 47 24 47 1 48 25 48 1 @MOLECULE ZINC02169830 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3657 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5913 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5092 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1099 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3136 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5494 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4715 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2632 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4603 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3137 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1234 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0796 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0853 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0473 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0872 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0504 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1003 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3469 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.0821 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.5635 21 O3 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5387 22 O4 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5254 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8172 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2064 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2235 26 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0672 27 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0610 28 H9 2.0996 -7.9235 1.4072 H 1 <0> 0.3868 29 H10 -1.3212 -6.4377 -1.7794 H 1 <0> 0.3874 30 H11 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3908 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4112 32 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 26 1 29 19 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC00402721 37 41 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0166 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.2924 3 C2 -0.7872 2.8888 1.3458 C.ar 1 <0> 0.2501 4 C3 -0.2568 3.7415 0.4027 C.ar 1 <0> -0.2599 5 C4 -0.3633 5.1269 0.5563 C.ar 1 <0> 0.2387 6 C5 -1.0032 5.6439 1.6767 C.ar 1 <0> -0.2424 7 C6 -1.5345 4.8122 2.6433 C.ar 1 <0> 0.2631 8 C7 -1.4353 3.4143 2.4836 C.ar 1 <0> -0.2127 9 C8 -1.9831 2.5487 3.4521 C.2 1 <0> 0.1079 10 C9 -2.6118 3.0944 4.5626 C.2 1 <0> -0.3442 11 C10 -2.6769 4.5598 4.6820 C.2 1 <0> 0.5314 12 O2 -3.2170 5.0663 5.6475 O.2 1 <0> -0.4323 13 O3 -2.1424 5.3394 3.7286 O.3 1 <0> -0.2587 14 C11 -3.1155 2.0448 5.4451 C.2 1 <0> 0.4176 15 O4 -3.7079 2.2175 6.4903 O.2 1 <0> -0.4288 16 C12 -2.7698 0.7081 4.8335 C.3 1 <0> -0.1590 17 C13 -2.0292 1.0432 3.5303 C.3 1 <0> -0.0869 18 C14 -0.9718 7.1557 1.5522 C.3 1 <0> -0.0865 19 H1 -1.9025 7.6397 1.8485 H 1 <0> 0.1300 20 C15 0.2820 7.6870 2.2773 C.3 1 <0> -0.1470 21 C16 1.0462 8.4886 1.2109 C.3 1 <0> 0.0447 22 O5 0.2855 8.4482 0.0004 O.3 1 <0> -0.3420 23 C17 -0.6150 7.3360 0.0480 C.3 1 <0> 0.2364 24 H2 -1.4891 7.4800 -0.5871 H 1 <0> 0.1587 25 O6 0.0900 6.1221 -0.2527 O.3 1 <0> -0.2995 26 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1138 27 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0676 28 H5 -0.5399 1.4469 -0.8751 H 1 <0> 0.0679 29 H6 0.2424 3.3360 -0.4649 H 1 <0> 0.1549 30 H7 -3.6093 0.1913 4.6656 H 1 <0> 0.1037 31 H8 -2.1223 0.1400 5.5014 H 1 <0> 0.1154 32 H9 -2.5722 0.6395 2.6757 H 1 <0> 0.1137 33 H10 -1.0178 0.6378 3.5586 H 1 <0> 0.1145 34 H11 0.8914 6.8581 2.6374 H 1 <0> 0.0840 35 H12 -0.0035 8.3348 3.1062 H 1 <0> 0.0941 36 H13 2.0264 8.0414 1.0455 H 1 <0> 0.0700 37 H14 1.1629 9.5216 1.5388 H 1 <0> 0.0975 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 25 1 11 5 6 ar 12 6 7 ar 13 6 18 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 32 1 29 17 33 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 1 34 20 34 1 35 20 35 1 36 21 22 1 37 21 36 1 38 21 37 1 39 22 23 1 40 23 24 1 41 23 25 1 @MOLECULE ZINC04529135 67 70 0 0 0 SMALL USER_CHARGES 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 0.6141 0.1139 1.3612 C.3 1 <0> -0.1471 2 C2 -0.0605 0.0875 -0.0118 C.3 1 <0> -0.0857 3 H1 -0.4026 1.0903 -0.2679 H 1 <0> 0.0642 4 C3 0.9415 -0.3936 -1.0632 C.3 1 <0> -0.0987 5 C4 2.2817 0.3134 -0.8515 C.3 1 <0> -0.1628 6 C5 3.2687 -0.1605 -1.8871 C.2 1 <0> 0.4569 7 O1 2.9344 -0.9796 -2.7100 O.co2 1 <0> -0.6411 8 C6 -1.2520 -0.8613 0.0259 C.3 1 <0> -0.0749 9 H2 -1.9882 -0.5350 0.7569 H 1 <0> 0.0626 10 C7 -0.7714 -2.3005 0.3528 C.3 1 <0> -0.1218 11 C8 -0.7652 -3.0787 -0.9892 C.3 1 <0> -0.1135 12 C9 -0.9455 -1.9805 -2.0484 C.3 1 <0> -0.1248 13 H3 0.0348 -1.4782 -2.1791 H 1 <0> 0.1319 14 C10 -1.9216 -1.0131 -1.3536 C.3 1 <0> -0.0426 15 C11 -2.1177 0.2488 -2.1468 C.3 1 <0> -0.1026 16 C12 -2.0831 -0.0278 -3.6579 C.3 1 <0> -0.1080 17 C13 -2.4575 -1.4676 -3.9743 C.3 1 <0> -0.0683 18 H4 -3.4380 -1.6936 -3.5549 H 1 <0> 0.0734 19 C14 -1.4148 -2.4255 -3.4007 C.3 1 <0> -0.0657 20 H5 -0.5330 -2.3720 -4.0722 H 1 <0> 0.0658 21 C15 -1.9159 -3.8624 -3.4496 C.3 1 <0> -0.1411 22 C16 -2.5225 -4.1357 -4.8373 C.3 1 <0> 0.1162 23 H6 -3.6069 -4.1033 -4.7749 H 1 <0> 0.0537 24 C17 -2.0003 -3.0835 -5.8030 C.3 1 <0> -0.0708 25 H7 -0.9072 -3.0244 -5.6682 H 1 <0> 0.0787 26 C18 -2.5822 -1.7073 -5.4791 C.3 1 <0> -0.0470 27 C19 -1.8415 -0.6599 -6.3024 C.3 1 <0> -0.1043 28 C20 -2.0109 -0.9666 -7.7942 C.3 1 <0> -0.1493 29 C21 -1.5318 -2.3748 -8.1315 C.3 1 <0> 0.1042 30 H8 -0.4555 -2.4393 -7.9628 H 1 <0> 0.0535 31 C22 -2.2391 -3.4247 -7.2664 C.3 1 <0> -0.0956 32 O2 -1.8015 -2.6462 -9.5102 O.3 1 <0> -0.5721 33 C23 -4.0715 -1.6642 -5.8259 C.3 1 <0> -0.1448 34 O3 -2.1123 -5.4357 -5.2755 O.3 1 <0> -0.5673 35 C24 -3.2824 -1.6811 -1.0865 C.3 1 <0> -0.1431 36 H9 1.3952 0.8741 1.3677 H 1 <0> 0.0583 37 H10 -0.1269 0.3478 2.1256 H 1 <0> 0.0435 38 H11 1.0545 -0.8614 1.5684 H 1 <0> 0.0552 39 H12 1.0797 -1.4705 -0.9674 H 1 <0> 0.0732 40 H13 0.5623 -0.1630 -2.0588 H 1 <0> 0.0711 41 H14 2.1436 1.3904 -0.9473 H 1 <0> 0.0575 42 H15 2.6609 0.0828 0.1440 H 1 <0> 0.0642 43 H16 0.2343 -2.2687 0.7718 H 1 <0> 0.0687 44 H17 -1.4558 -2.7704 1.0576 H 1 <0> 0.0526 45 H18 0.1946 -3.5834 -1.1301 H 1 <0> 0.0595 46 H19 -1.5741 -3.8043 -1.0251 H 1 <0> 0.0595 47 H20 -1.3629 1.0046 -1.9168 H 1 <0> 0.0670 48 H21 -3.0970 0.6883 -1.8933 H 1 <0> 0.0494 49 H22 -1.0763 0.1785 -4.0343 H 1 <0> 0.0650 50 H23 -2.7813 0.6507 -4.1578 H 1 <0> 0.0562 51 H24 -1.0829 -4.5459 -3.2858 H 1 <0> 0.0739 52 H25 -2.6777 -4.0223 -2.6905 H 1 <0> 0.0630 53 H26 -2.2460 0.3323 -6.0873 H 1 <0> 0.0708 54 H27 -0.7797 -0.6742 -6.0437 H 1 <0> 0.0703 55 H28 -3.0479 -0.8447 -8.0979 H 1 <0> 0.0699 56 H29 -1.4090 -0.2487 -8.3673 H 1 <0> 0.0570 57 H30 -1.7974 -4.4064 -7.4802 H 1 <0> 0.0724 58 H31 -3.2952 -3.4654 -7.5035 H 1 <0> 0.0680 59 H32 -1.3649 -2.0391 -10.1233 H 1 <0> 0.3743 60 H33 -4.6016 -2.4196 -5.2458 H 1 <0> 0.0518 61 H34 -4.4712 -0.6781 -5.5895 H 1 <0> 0.0540 62 H35 -4.2029 -1.8642 -6.8893 H 1 <0> 0.0587 63 H36 -2.3903 -6.1538 -4.6906 H 1 <0> 0.3737 64 H37 -3.8116 -1.1295 -0.3095 H 1 <0> 0.0452 65 H38 -3.8745 -1.6781 -2.0017 H 1 <0> 0.0543 66 H39 -3.1246 -2.7088 -0.7592 H 1 <0> 0.0552 67 O4 4.5191 0.3275 -1.8953 O.co2 1 <0> -0.7814 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 51 1 43 21 52 1 44 22 23 1 45 22 24 1 46 22 34 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC04529136 67 70 0 0 0 SMALL USER_CHARGES 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -0.9165 0.7009 -4.8082 C.3 1 <0> -0.1601 2 C2 0.2810 1.4078 -5.4462 C.3 1 <0> -0.0845 3 H1 0.0888 2.4799 -5.4905 H 1 <0> 0.0675 4 C3 0.4962 0.8694 -6.8621 C.3 1 <0> -0.0905 5 C4 -0.6827 1.2779 -7.7477 C.3 1 <0> -0.1573 6 C5 -0.4707 0.7476 -9.1423 C.2 1 <0> 0.4567 7 O1 0.5214 0.1084 -9.4012 O.co2 1 <0> -0.6428 8 C6 1.5276 1.1496 -4.6099 C.3 1 <0> -0.0758 9 H2 2.4237 1.4655 -5.1393 H 1 <0> 0.0683 10 C7 1.6198 -0.3560 -4.2466 C.3 1 <0> -0.1234 11 C8 1.1570 -0.4824 -2.7709 C.3 1 <0> -0.1135 12 C9 0.5369 0.8895 -2.4636 C.3 1 <0> -0.1027 13 H3 -0.4736 0.9118 -2.9185 H 1 <0> 0.1007 14 C10 1.4653 1.8461 -3.2372 C.3 1 <0> -0.0433 15 C11 0.9412 3.2550 -3.2243 C.3 1 <0> -0.1067 16 C12 0.3138 3.6114 -1.8691 C.3 1 <0> -0.1042 17 C13 0.7928 2.7012 -0.7511 C.3 1 <0> -0.0705 18 H4 1.8786 2.7751 -0.6567 H 1 <0> 0.0771 19 C14 0.3999 1.2498 -1.0138 C.3 1 <0> -0.0630 20 H5 -0.6776 1.1617 -0.7640 H 1 <0> 0.0584 21 C15 1.1430 0.3130 -0.0692 C.3 1 <0> -0.1436 22 C16 1.1206 0.9039 1.3506 C.3 1 <0> 0.1138 23 H6 2.0667 1.4011 1.5529 H 1 <0> 0.0556 24 C17 -0.0379 1.8845 1.4470 C.3 1 <0> -0.0656 25 H7 -0.9350 1.3896 1.0421 H 1 <0> 0.0748 26 C18 0.2345 3.1319 0.6037 C.3 1 <0> -0.0494 27 C19 -1.0458 3.9462 0.5121 C.3 1 <0> -0.0996 28 C20 -1.5029 4.3446 1.9180 C.3 1 <0> -0.1515 29 C21 -1.6444 3.1400 2.8405 C.3 1 <0> 0.1061 30 H8 -2.4664 2.5124 2.4886 H 1 <0> 0.0499 31 C22 -0.3576 2.3018 2.8786 C.3 1 <0> -0.0986 32 O2 -1.9460 3.5924 4.1643 O.3 1 <0> -0.5710 33 C23 1.3185 3.9874 1.2703 C.3 1 <0> -0.1493 34 O3 0.9322 -0.1568 2.2932 O.3 1 <0> -0.5679 35 C24 2.9004 1.8124 -2.6859 C.3 1 <0> -0.1458 36 H9 -0.5908 -0.2432 -4.3716 H 1 <0> 0.0653 37 H10 -1.3397 1.3348 -4.0290 H 1 <0> 0.0535 38 H11 -1.6722 0.5076 -5.5696 H 1 <0> 0.0566 39 H12 1.4183 1.2819 -7.2715 H 1 <0> 0.0568 40 H13 0.5672 -0.2178 -6.8304 H 1 <0> 0.0590 41 H14 -1.6048 0.8654 -7.3383 H 1 <0> 0.0636 42 H15 -0.7536 2.3652 -7.7793 H 1 <0> 0.0591 43 H16 0.9632 -0.9339 -4.8962 H 1 <0> 0.0722 44 H17 2.6473 -0.7015 -4.3506 H 1 <0> 0.0566 45 H18 1.9977 -0.6968 -2.1160 H 1 <0> 0.0630 46 H19 0.4012 -1.2670 -2.6773 H 1 <0> 0.0560 47 H20 1.7709 3.9533 -3.4240 H 1 <0> 0.0542 48 H21 0.1920 3.4232 -4.0033 H 1 <0> 0.0691 49 H22 0.5663 4.6503 -1.6266 H 1 <0> 0.0569 50 H23 -0.7767 3.5442 -1.9535 H 1 <0> 0.0589 51 H24 0.6525 -0.6597 -0.0582 H 1 <0> 0.0736 52 H25 2.1762 0.2004 -0.3900 H 1 <0> 0.0672 53 H26 -0.8667 4.8474 -0.0784 H 1 <0> 0.0721 54 H27 -1.8247 3.3533 0.0295 H 1 <0> 0.0647 55 H28 -2.4834 4.8339 1.8347 H 1 <0> 0.0570 56 H29 -0.8151 5.0666 2.3528 H 1 <0> 0.0719 57 H30 -0.5513 1.3987 3.4755 H 1 <0> 0.0722 58 H31 0.4496 2.8484 3.3437 H 1 <0> 0.0728 59 H32 -2.7474 4.1303 4.2231 H 1 <0> 0.3747 60 H33 1.5335 4.8537 0.6448 H 1 <0> 0.0556 61 H34 0.9678 4.3222 2.2466 H 1 <0> 0.0600 62 H35 2.2247 3.3943 1.3936 H 1 <0> 0.0530 63 H36 1.6254 -0.8307 2.2707 H 1 <0> 0.3759 64 H37 3.3453 0.8386 -2.8903 H 1 <0> 0.0548 65 H38 3.4927 2.5907 -3.1670 H 1 <0> 0.0491 66 H39 2.8802 1.9840 -1.6097 H 1 <0> 0.0570 67 O4 -1.3841 0.9852 -10.0967 O.co2 1 <0> -0.7807 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 51 1 43 21 52 1 44 22 23 1 45 22 24 1 46 22 34 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC01742215 17 16 0 0 0 SMALL USER_CHARGES 2-amino-4-hydroxy-butanoic acid @ATOM 1 C1 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1344 2 C2 -2.9291 3.2676 -1.3669 C.3 1 <0> 0.0686 3 O1 -3.2369 3.7116 -2.6899 O.3 1 <0> -0.5630 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0121 5 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1408 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4569 7 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6139 8 H2 -0.8311 3.0102 -1.7829 H 1 <0> 0.1198 9 H3 -1.8169 1.5511 -2.0432 H 1 <0> 0.0912 10 H4 -3.7570 2.6725 -0.9815 H 1 <0> 0.0347 11 H5 -2.7712 4.1316 -0.7213 H 1 <0> 0.0594 12 H6 -4.0321 4.2589 -2.7460 H 1 <0> 0.3882 13 H7 -2.4751 0.2339 -0.1075 H 1 <0> 0.4361 14 H8 -2.2286 0.7636 1.4495 H 1 <0> 0.4350 15 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6986 16 N1 -2.4100 1.0558 0.4907 N.4 1 <0> -0.6277 17 H9 -3.3009 1.5651 0.4585 H 1 <0> 0.4190 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 12 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 7 2 13 6 15 1 14 13 16 1 15 14 16 1 16 16 17 1 @MOLECULE ZINC04529137 67 70 0 0 0 SMALL USER_CHARGES 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -10.3519 -1.0711 -0.6038 C.3 1 <0> -0.1477 2 C2 -9.3630 0.0918 -0.5002 C.3 1 <0> -0.0893 3 H1 -9.4864 0.7512 -1.3593 H 1 <0> 0.0722 4 C3 -9.6300 0.8751 0.7866 C.3 1 <0> -0.1012 5 C4 -10.9953 1.5594 0.6932 C.3 1 <0> -0.1571 6 C5 -11.2583 2.3309 1.9607 C.2 1 <0> 0.4572 7 O1 -10.4378 2.3333 2.8477 O.co2 1 <0> -0.6422 8 C6 -7.9376 -0.4531 -0.4777 C.3 1 <0> -0.0776 9 H2 -7.7525 -1.0456 0.4104 H 1 <0> 0.0696 10 C7 -7.6445 -1.2699 -1.7605 C.3 1 <0> -0.1188 11 C8 -6.2563 -0.7996 -2.2759 C.3 1 <0> -0.1143 12 C9 -5.6850 -0.0265 -1.0786 C.3 1 <0> -0.0732 13 H3 -5.3752 -0.7749 -0.3177 H 1 <0> 0.0638 14 C10 -6.9288 0.7154 -0.5498 C.3 1 <0> -0.0457 15 C11 -6.6499 1.3746 0.7773 C.3 1 <0> -0.1106 16 C12 -5.2070 1.8946 0.8443 C.3 1 <0> -0.1049 17 C13 -4.6594 2.1835 -0.5466 C.3 1 <0> -0.0746 18 H4 -5.3318 2.8648 -1.0693 H 1 <0> 0.0796 19 C14 -4.5254 0.8845 -1.3413 C.3 1 <0> -0.0623 20 H5 -3.6219 0.3689 -0.9586 H 1 <0> 0.0596 21 C15 -4.2742 1.1808 -2.8133 C.3 1 <0> -0.1417 22 C16 -3.1920 2.2687 -2.9294 C.3 1 <0> 0.1140 23 H6 -3.6604 3.2252 -3.1473 H 1 <0> 0.0578 24 C17 -2.4259 2.3244 -1.6173 C.3 1 <0> -0.0656 25 H7 -2.1572 1.2903 -1.3454 H 1 <0> 0.0725 26 C18 -3.3043 2.8852 -0.4974 C.3 1 <0> -0.0474 27 C19 -2.5857 2.6882 0.8320 C.3 1 <0> -0.1011 28 C20 -1.2390 3.4178 0.8012 C.3 1 <0> -0.1520 29 C21 -0.3787 2.9528 -0.3690 C.3 1 <0> 0.1070 30 H8 -0.1151 1.9031 -0.2259 H 1 <0> 0.0489 31 C22 -1.1225 3.1051 -1.7011 C.3 1 <0> -0.0981 32 O2 0.8201 3.7305 -0.4107 O.3 1 <0> -0.5705 33 C23 -3.5558 4.3789 -0.7180 C.3 1 <0> -0.1487 34 O3 -2.2988 1.9242 -3.9939 O.3 1 <0> -0.5682 35 C24 -7.4854 1.7222 -1.5576 C.3 1 <0> -0.1445 36 H9 -10.2285 -1.7306 0.2552 H 1 <0> 0.0490 37 H10 -11.3700 -0.6820 -0.6199 H 1 <0> 0.0555 38 H11 -10.1617 -1.6292 -1.5206 H 1 <0> 0.0463 39 H12 -9.6233 0.1919 1.6359 H 1 <0> 0.0546 40 H13 -8.8542 1.6290 0.9207 H 1 <0> 0.0742 41 H14 -11.0020 2.2426 -0.1561 H 1 <0> 0.0578 42 H15 -11.7711 0.8055 0.5592 H 1 <0> 0.0606 43 H16 -7.6157 -2.3337 -1.5280 H 1 <0> 0.0566 44 H17 -8.4079 -1.0723 -2.5125 H 1 <0> 0.0630 45 H18 -5.6265 -1.6637 -2.5042 H 1 <0> 0.0546 46 H19 -6.3575 -0.1655 -3.1524 H 1 <0> 0.0667 47 H20 -6.8113 0.6529 1.5884 H 1 <0> 0.0630 48 H21 -7.3442 2.2103 0.9296 H 1 <0> 0.0748 49 H22 -4.5782 1.1476 1.3370 H 1 <0> 0.0563 50 H23 -5.1857 2.8102 1.4429 H 1 <0> 0.0612 51 H24 -3.9263 0.2786 -3.3150 H 1 <0> 0.0722 52 H25 -5.1864 1.5351 -3.2867 H 1 <0> 0.0680 53 H26 -3.1973 3.0895 1.6445 H 1 <0> 0.0741 54 H27 -2.4207 1.6225 1.0069 H 1 <0> 0.0634 55 H28 -0.7028 3.1992 1.7350 H 1 <0> 0.0568 56 H29 -1.3848 4.4944 0.7503 H 1 <0> 0.0730 57 H30 -1.2923 4.1513 -1.9255 H 1 <0> 0.0710 58 H31 -0.5005 2.6768 -2.4976 H 1 <0> 0.0721 59 H32 1.3547 3.6725 0.3930 H 1 <0> 0.3747 60 H33 -4.0601 4.5253 -1.6732 H 1 <0> 0.0539 61 H34 -4.1822 4.7646 0.0864 H 1 <0> 0.0588 62 H35 -2.6043 4.9105 -0.7242 H 1 <0> 0.0590 63 H36 -2.7228 1.8711 -4.8614 H 1 <0> 0.3755 64 H37 -6.7060 2.4347 -1.8278 H 1 <0> 0.0528 65 H38 -7.8210 1.1948 -2.4506 H 1 <0> 0.0534 66 H39 -8.3260 2.2547 -1.1127 H 1 <0> 0.0635 67 O4 -12.4039 3.0155 2.1043 O.co2 1 <0> -0.7816 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 51 1 43 21 52 1 44 22 23 1 45 22 24 1 46 22 34 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC04245654 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0410 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1273 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1263 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0555 5 H2 -1.8496 -0.2566 1.1040 H 1 <0> 0.1182 6 C4 -1.4632 -2.0741 -0.0561 C.3 1 <0> 0.0875 7 H3 -1.3107 -2.5941 0.8897 H 1 <0> 0.1071 8 C5 -2.9122 -2.2652 -0.5724 C.3 1 <0> 0.0140 9 H4 -2.9345 -2.9842 -1.3913 H 1 <0> 0.1121 10 C6 -3.3102 -0.8866 -1.0640 C.2 1 <0> 0.4611 11 O1 -4.3972 -0.5812 -1.4941 O.2 1 <0> -0.4341 12 O2 -2.2560 -0.0539 -0.9407 O.3 1 <0> -0.3361 13 O3 -3.7705 -2.6891 0.4885 O.3 1 <0> -0.5356 14 O4 -0.5073 -2.4938 -1.0318 O.3 1 <0> -0.5131 15 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5189 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5628 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0575 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0550 19 H7 -4.6898 -2.8240 0.2207 H 1 <0> 0.3972 20 H8 -0.4953 -3.4484 -1.1856 H 1 <0> 0.3829 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3750 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC04529138 67 70 0 0 0 SMALL USER_CHARGES 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 0.2856 -3.0271 -0.2017 C.3 1 <0> -0.1515 2 C2 1.5294 -2.9998 0.6890 C.3 1 <0> -0.0890 3 H1 2.4194 -2.9019 0.0673 H 1 <0> 0.0725 4 C3 1.6095 -4.2990 1.4932 C.3 1 <0> -0.0929 5 C4 1.8202 -5.4768 0.5397 C.3 1 <0> -0.1571 6 C5 1.8990 -6.7564 1.3318 C.2 1 <0> 0.4565 7 O1 1.7971 -6.7291 2.5354 O.co2 1 <0> -0.6428 8 C6 1.4441 -1.8131 1.6461 C.3 1 <0> -0.0750 9 H2 0.5272 -1.8350 2.2229 H 1 <0> 0.0688 10 C7 2.6838 -1.7748 2.5751 C.3 1 <0> -0.1217 11 C8 3.1977 -0.3085 2.5649 C.3 1 <0> -0.1150 12 C9 2.0209 0.4667 1.9558 C.3 1 <0> -0.0733 13 H3 1.2293 0.5348 2.7336 H 1 <0> 0.0644 14 C10 1.5357 -0.4918 0.8508 C.3 1 <0> -0.0495 15 C11 0.2240 -0.0283 0.2668 C.3 1 <0> -0.1048 16 C12 0.1538 1.5046 0.2214 C.3 1 <0> -0.1054 17 C13 1.5450 2.1178 0.1484 C.3 1 <0> -0.0744 18 H4 2.0898 1.6859 -0.6892 H 1 <0> 0.0797 19 C14 2.3024 1.8481 1.4493 C.3 1 <0> -0.0631 20 H5 1.8985 2.5531 2.2042 H 1 <0> 0.0599 21 C15 3.7801 2.1746 1.2870 C.3 1 <0> -0.1434 22 C16 3.9187 3.5383 0.5867 C.3 1 <0> 0.1145 23 H6 4.1692 3.3859 -0.4598 H 1 <0> 0.0571 24 C17 2.6014 4.2841 0.7306 C.3 1 <0> -0.0667 25 H7 2.2989 4.2198 1.7900 H 1 <0> 0.0732 26 C18 1.5033 3.6229 -0.1042 C.3 1 <0> -0.0474 27 C19 0.1635 4.2465 0.2660 C.3 1 <0> -0.1002 28 C20 0.2056 5.7530 -0.0113 C.3 1 <0> -0.1515 29 C21 1.3540 6.4235 0.7371 C.3 1 <0> 0.1060 30 H8 1.1794 6.3408 1.8111 H 1 <0> 0.0497 31 C22 2.6965 5.7652 0.3959 C.3 1 <0> -0.0983 32 O2 1.4059 7.8081 0.3798 O.3 1 <0> -0.5703 33 C23 1.7681 3.8406 -1.5963 C.3 1 <0> -0.1477 34 O3 4.9645 4.2818 1.2212 O.3 1 <0> -0.5682 35 C24 2.5809 -0.7059 -0.2451 C.3 1 <0> -0.1442 36 H9 -0.6077 -2.9665 0.4199 H 1 <0> 0.0488 37 H10 0.3102 -2.1792 -0.8862 H 1 <0> 0.0530 38 H11 0.2683 -3.9551 -0.7732 H 1 <0> 0.0565 39 H12 2.4444 -4.2430 2.1916 H 1 <0> 0.0602 40 H13 0.6814 -4.4413 2.0469 H 1 <0> 0.0557 41 H14 0.9852 -5.5327 -0.1588 H 1 <0> 0.0630 42 H15 2.7482 -5.3345 -0.0141 H 1 <0> 0.0587 43 H16 3.4564 -2.4436 2.1956 H 1 <0> 0.0677 44 H17 2.4019 -2.0632 3.5875 H 1 <0> 0.0612 45 H18 4.0960 -0.2126 1.9626 H 1 <0> 0.0664 46 H19 3.3880 0.0326 3.5850 H 1 <0> 0.0561 47 H20 -0.6052 -0.4098 0.8770 H 1 <0> 0.0604 48 H21 0.1072 -0.4281 -0.7470 H 1 <0> 0.0643 49 H22 -0.4295 1.8101 -0.6519 H 1 <0> 0.0590 50 H23 -0.3569 1.8659 1.1196 H 1 <0> 0.0575 51 H24 4.2536 2.2300 2.2672 H 1 <0> 0.0737 52 H25 4.2715 1.4141 0.6860 H 1 <0> 0.0689 53 H26 -0.6324 3.7899 -0.3273 H 1 <0> 0.0721 54 H27 -0.0398 4.0747 1.3264 H 1 <0> 0.0639 55 H28 0.2938 5.9474 -1.0771 H 1 <0> 0.0728 56 H29 -0.7380 6.1966 0.3321 H 1 <0> 0.0568 57 H30 3.4756 6.2225 1.0185 H 1 <0> 0.0733 58 H31 2.9482 5.9294 -0.6440 H 1 <0> 0.0709 59 H32 0.6001 8.2992 0.5908 H 1 <0> 0.3748 60 H33 2.7302 3.4027 -1.8622 H 1 <0> 0.0544 61 H34 0.9790 3.3648 -2.1786 H 1 <0> 0.0563 62 H35 1.7837 4.9092 -1.8104 H 1 <0> 0.0594 63 H36 5.8291 3.8499 1.1895 H 1 <0> 0.3768 64 H37 2.8222 0.2506 -0.7089 H 1 <0> 0.0520 65 H38 3.4825 -1.1356 0.1916 H 1 <0> 0.0572 66 H39 2.1830 -1.3851 -0.9990 H 1 <0> 0.0606 67 O4 2.0824 -7.9265 0.7001 O.co2 1 <0> -0.7811 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 51 1 43 21 52 1 44 22 23 1 45 22 24 1 46 22 34 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC01587728 24 23 0 0 0 SMALL USER_CHARGES 2-oxooctanoic acid @ATOM 1 C1 -7.4480 0.4033 0.0396 C.3 1 <0> -0.1526 2 C2 -6.2986 1.4132 0.0396 C.3 1 <0> -0.1255 3 C3 -4.9634 0.6663 0.0292 C.3 1 <0> -0.1206 4 C4 -3.8141 1.6763 0.0292 C.3 1 <0> -0.1196 5 C5 -2.4788 0.9294 0.0189 C.3 1 <0> -0.1134 6 C6 -1.3295 1.9393 0.0189 C.3 1 <0> -0.1559 7 C7 -0.0143 1.2036 0.0087 C.2 1 <0> 0.3208 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4480 9 C8 1.2663 1.9664 0.0005 C.2 1 <0> 0.4260 10 O2 1.2499 3.1790 0.0072 O.co2 1 <0> -0.6117 11 H1 -7.3859 -0.2177 -0.8541 H 1 <0> 0.0525 12 H2 -7.3775 -0.2273 0.9258 H 1 <0> 0.0525 13 H3 -8.3992 0.9354 0.0470 H 1 <0> 0.0505 14 H4 -6.3607 2.0342 0.9333 H 1 <0> 0.0599 15 H5 -6.3691 2.0439 -0.8466 H 1 <0> 0.0599 16 H6 -4.9014 0.0454 -0.8645 H 1 <0> 0.0606 17 H7 -4.8929 0.0357 0.9155 H 1 <0> 0.0605 18 H8 -3.8761 2.2972 0.9229 H 1 <0> 0.0610 19 H9 -3.8845 2.3069 -0.8570 H 1 <0> 0.0613 20 H10 -2.4168 0.3084 -0.8748 H 1 <0> 0.0635 21 H11 -2.4083 0.2987 0.9051 H 1 <0> 0.0632 22 H12 -1.3864 2.5090 0.8388 H 1 <0> 0.0854 23 H13 -1.3999 2.5699 -0.8673 H 1 <0> 0.0935 24 O3 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7238 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 2 21 7 9 1 22 9 10 2 23 9 24 1 @MOLECULE ZINC02579355 20 19 0 0 0 SMALL USER_CHARGES 3-hydroxyhexanoic acid @ATOM 1 C1 4.2733 7.0407 -0.3778 C.3 1 <0> -0.1506 2 C2 4.2136 5.5164 -0.2597 C.3 1 <0> -0.1215 3 C3 2.7559 5.0723 -0.1227 C.3 1 <0> -0.1524 4 C4 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1242 5 H1 3.2098 3.0974 -0.8538 H 1 <0> 0.0949 6 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1928 7 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4592 8 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6256 9 O2 3.3315 3.1390 1.2082 O.3 1 <0> -0.5459 10 H2 3.7124 7.3593 -1.2564 H 1 <0> 0.0503 11 H3 3.8384 7.4916 0.5142 H 1 <0> 0.0503 12 H4 5.3118 7.3571 -0.4754 H 1 <0> 0.0495 13 H5 4.7745 5.1978 0.6189 H 1 <0> 0.0667 14 H6 4.6485 5.0655 -1.1517 H 1 <0> 0.0595 15 H7 2.1949 5.3909 -1.0013 H 1 <0> 0.0657 16 H8 2.3209 5.5232 0.7692 H 1 <0> 0.0592 17 H9 0.7272 3.4820 -0.8762 H 1 <0> 0.0698 18 H10 0.7441 3.4725 0.9036 H 1 <0> 0.0644 19 H11 2.9259 3.5032 2.0069 H 1 <0> 0.3578 20 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7829 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC01709621 27 26 0 0 0 SMALL USER_CHARGES 2-(3-amino-3-carboxy-propanoyl)aminobutanedioic acid @ATOM 1 C1 -2.9976 -1.8318 -2.5810 C.3 1 <0> -0.1469 2 C2 -3.6729 -3.1881 -2.3684 C.3 1 <0> 0.0091 3 H1 -4.6730 -3.0364 -1.9625 H 1 <0> 0.1428 4 C3 -3.7701 -3.9129 -3.6860 C.2 1 <0> 0.4615 5 O1 -2.9697 -4.7751 -3.9618 O.co2 1 <0> -0.6262 6 C4 -3.0105 -1.0561 -1.2890 C.2 1 <0> 0.5148 7 O2 -3.5105 -1.5405 -0.2959 O.2 1 <0> -0.5847 8 N1 -2.4663 0.1758 -1.2371 N.am 1 <0> -0.6544 9 C5 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1219 10 H2 -2.3587 0.2426 0.8564 H 1 <0> 0.0899 11 C6 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1525 12 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4655 13 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6422 14 C8 -3.7898 1.6607 0.1529 C.2 1 <0> 0.4612 15 O4 -4.6278 1.5620 -0.7120 O.co2 1 <0> -0.6389 16 H3 -3.5373 -1.2731 -3.3456 H 1 <0> 0.1325 17 H4 -1.9674 -1.9852 -2.9024 H 1 <0> 0.1060 18 H5 -1.9463 -4.1430 -1.7805 H 1 <0> 0.4271 19 H6 -2.8524 -3.5546 -0.5161 H 1 <0> 0.4343 20 H7 -2.0663 0.5632 -2.0314 H 1 <0> 0.3938 21 H8 -1.3915 2.5607 0.9126 H 1 <0> 0.0887 22 H9 -1.4000 2.5704 -0.8673 H 1 <0> 0.0621 23 O5 -4.7458 -3.6008 -4.5534 O.co2 1 <0> -0.7109 24 N2 -2.8922 -4.0097 -1.4266 N.4 1 <0> -0.6214 25 H10 -3.3436 -4.9261 -1.3237 H 1 <0> 0.4249 26 O6 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7855 27 O7 -4.0267 2.4215 1.2331 O.co2 1 <0> -0.7725 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 24 1 8 4 5 2 9 4 23 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 20 1 14 9 10 1 15 9 11 1 16 9 14 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 13 2 21 12 26 1 22 14 15 2 23 14 27 1 24 18 24 1 25 19 24 1 26 24 25 1 @MOLECULE ZINC58638714 125 126 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -12.2136 11.7308 -3.9555 C.3 1 <0> -0.1216 2 C2 -13.1258 10.6199 -3.5029 C.2 1 <0> -0.1175 3 C3 -14.0375 10.1266 -4.3516 C.2 1 <0> -0.1111 4 C4 -14.9457 9.0393 -3.9403 C.2 1 <0> 0.4233 5 O1 -15.7669 8.6025 -4.7217 O.2 1 <0> -0.4167 6 C5 -14.8523 8.4826 -2.5734 C.ar 1 <0> -0.1236 7 C6 -15.6956 7.4577 -2.1613 C.ar 1 <0> -0.0674 8 C7 -15.5876 6.9529 -0.8747 C.ar 1 <0> -0.0983 9 C8 -14.6474 7.4617 0.0006 C.ar 1 <0> -0.0989 10 C9 -13.7991 8.4840 -0.3959 C.ar 1 <0> -0.0671 11 C10 -13.8952 9.0004 -1.6825 C.ar 1 <0> -0.1257 12 C11 -12.9984 10.0865 -2.1334 C.2 1 <0> 0.4227 13 O2 -12.1633 10.5411 -1.3772 O.2 1 <0> -0.4214 14 C12 -14.1371 10.6907 -5.7455 C.3 1 <0> -0.0587 15 C13 -13.3227 9.8440 -6.6894 C.2 1 <0> -0.1704 16 C14 -13.8958 9.2795 -7.7233 C.2 1 <0> -0.1033 17 C15 -15.3886 9.3786 -7.9046 C.3 1 <0> -0.1312 18 C16 -13.0624 8.5310 -8.7313 C.3 1 <0> -0.0795 19 C17 -13.0562 7.0413 -8.3824 C.3 1 <0> -0.0883 20 C18 -12.2227 6.2927 -9.3904 C.2 1 <0> -0.1632 21 C19 -11.1720 5.6158 -8.9982 C.2 1 <0> -0.1255 22 C20 -10.7018 5.7150 -7.5699 C.3 1 <0> -0.1205 23 C21 -10.4335 4.7378 -9.9753 C.3 1 <0> -0.0771 24 C22 -9.2573 5.5144 -10.5707 C.3 1 <0> -0.0892 25 C23 -8.5188 4.6364 -11.5478 C.2 1 <0> -0.1639 26 C24 -8.4491 4.9766 -12.8110 C.2 1 <0> -0.1257 27 C25 -9.1643 6.2097 -13.2998 C.3 1 <0> -0.1210 28 C26 -7.6538 4.1347 -13.7752 C.3 1 <0> -0.0774 29 C27 -8.5847 3.1402 -14.4718 C.3 1 <0> -0.0894 30 C28 -7.7893 2.2983 -15.4361 C.2 1 <0> -0.1638 31 C29 -7.7103 1.0022 -15.2630 C.2 1 <0> -0.1257 32 C30 -8.3395 0.3640 -14.0514 C.3 1 <0> -0.1224 33 C31 -6.9903 0.1493 -16.2755 C.3 1 <0> -0.0777 34 C32 -5.5454 -0.0699 -15.8224 C.3 1 <0> -0.0884 35 C33 -4.8254 -0.9227 -16.8350 C.2 1 <0> -0.1641 36 C34 -3.7834 -0.4463 -17.4701 C.2 1 <0> -0.1257 37 C35 -3.3913 0.9985 -17.2972 C.3 1 <0> -0.1209 38 C36 -2.9769 -1.3430 -18.3737 C.3 1 <0> -0.0780 39 C37 -3.4679 -1.1897 -19.8147 C.3 1 <0> -0.0885 40 C38 -2.6614 -2.0865 -20.7183 C.2 1 <0> -0.1641 41 C39 -3.2578 -3.0226 -21.4140 C.2 1 <0> -0.1258 42 C40 -4.7202 -3.3106 -21.1916 C.3 1 <0> -0.1206 43 C41 -2.4815 -3.8116 -22.4367 C.3 1 <0> -0.0778 44 C42 -1.9789 -5.1109 -21.8043 C.3 1 <0> -0.0897 45 C43 -1.2026 -5.8999 -22.8270 C.2 1 <0> -0.1640 46 C44 0.0568 -6.1898 -22.6126 C.2 1 <0> -0.1261 47 C45 0.7603 -5.6403 -21.3985 C.3 1 <0> -0.1219 48 C46 0.8020 -7.0729 -23.5800 C.3 1 <0> -0.0783 49 C47 1.5528 -6.2030 -24.5902 C.3 1 <0> -0.0894 50 C48 2.2980 -7.0861 -25.5576 C.2 1 <0> -0.1688 51 C49 2.0306 -7.0262 -26.8386 C.2 1 <0> -0.1324 52 C50 0.9023 -6.1582 -27.3330 C.3 1 <0> -0.1227 53 C51 2.8514 -7.8252 -27.8178 C.3 1 <0> -0.1189 54 H1 -11.5391 12.0009 -3.1430 H 1 <0> 0.0811 55 H2 -11.6319 11.3961 -4.8145 H 1 <0> 0.0832 56 H3 -12.8099 12.5989 -4.2365 H 1 <0> 0.0840 57 H4 -16.4327 7.0562 -2.8408 H 1 <0> 0.1436 58 H5 -16.2432 6.1567 -0.5542 H 1 <0> 0.1389 59 H6 -14.5730 7.0605 1.0005 H 1 <0> 0.1390 60 H7 -13.0664 8.8779 0.2928 H 1 <0> 0.1436 61 H8 -15.1795 10.6900 -6.0641 H 1 <0> 0.0946 62 H9 -13.7558 11.7118 -5.7523 H 1 <0> 0.0939 63 H10 -12.2665 9.7027 -6.5135 H 1 <0> 0.1102 64 H11 -15.6330 10.3190 -8.3985 H 1 <0> 0.0656 65 H12 -15.7364 8.5460 -8.5160 H 1 <0> 0.0616 66 H13 -15.8761 9.3425 -6.9304 H 1 <0> 0.0816 67 H14 -13.4849 8.6693 -9.7265 H 1 <0> 0.0713 68 H15 -12.0415 8.9125 -8.7137 H 1 <0> 0.0682 69 H16 -12.6337 6.9030 -7.3872 H 1 <0> 0.0713 70 H17 -14.0771 6.6597 -8.3999 H 1 <0> 0.0718 71 H18 -12.4917 6.3144 -10.4361 H 1 <0> 0.1074 72 H19 -11.2627 5.0129 -6.9531 H 1 <0> 0.0644 73 H20 -9.6397 5.4749 -7.5195 H 1 <0> 0.0613 74 H21 -10.8628 6.7291 -7.2040 H 1 <0> 0.0654 75 H22 -10.0607 3.8532 -9.4591 H 1 <0> 0.0689 76 H23 -11.1100 4.4342 -10.7742 H 1 <0> 0.0670 77 H24 -9.6301 6.3990 -11.0870 H 1 <0> 0.0729 78 H25 -8.5808 5.8180 -9.7718 H 1 <0> 0.0694 79 H26 -8.0470 3.7268 -11.2067 H 1 <0> 0.1066 80 H27 -8.5436 7.0866 -13.1158 H 1 <0> 0.0653 81 H28 -9.3565 6.1184 -14.3688 H 1 <0> 0.0606 82 H29 -10.1100 6.3159 -12.7683 H 1 <0> 0.0666 83 H30 -7.1871 4.7788 -14.5205 H 1 <0> 0.0683 84 H31 -6.8820 3.5902 -13.2312 H 1 <0> 0.0666 85 H32 -9.0513 2.4960 -13.7265 H 1 <0> 0.0735 86 H33 -9.3564 3.6846 -15.0159 H 1 <0> 0.0697 87 H34 -7.2845 2.7636 -16.2698 H 1 <0> 0.1067 88 H35 -9.3754 0.1069 -14.2729 H 1 <0> 0.0652 89 H36 -7.7889 -0.5395 -13.7895 H 1 <0> 0.0612 90 H37 -8.3093 1.0631 -13.2157 H 1 <0> 0.0673 91 H38 -7.4936 -0.8135 -16.3632 H 1 <0> 0.0685 92 H39 -6.9954 0.6515 -17.2430 H 1 <0> 0.0667 93 H40 -5.0421 0.8930 -15.7347 H 1 <0> 0.0726 94 H41 -5.5402 -0.5720 -14.8550 H 1 <0> 0.0701 95 H42 -5.1683 -1.9267 -17.0369 H 1 <0> 0.1067 96 H43 -2.7596 1.1004 -16.4148 H 1 <0> 0.0649 97 H44 -2.8427 1.3339 -18.1774 H 1 <0> 0.0611 98 H45 -4.2878 1.6061 -17.1745 H 1 <0> 0.0662 99 H46 -1.9246 -1.0645 -18.3169 H 1 <0> 0.0689 100 H47 -3.0960 -2.3794 -18.0576 H 1 <0> 0.0668 101 H48 -4.5202 -1.4683 -19.8715 H 1 <0> 0.0724 102 H49 -3.3488 -0.1534 -20.1308 H 1 <0> 0.0705 103 H50 -1.5917 -1.9573 -20.7923 H 1 <0> 0.1068 104 H51 -5.3206 -2.6224 -21.7866 H 1 <0> 0.0648 105 H52 -4.9384 -4.3356 -21.4913 H 1 <0> 0.0611 106 H53 -4.9594 -3.1820 -20.1360 H 1 <0> 0.0660 107 H54 -3.1281 -4.0455 -23.2825 H 1 <0> 0.0690 108 H55 -1.6315 -3.2226 -22.7812 H 1 <0> 0.0669 109 H56 -1.3323 -4.8770 -20.9586 H 1 <0> 0.0734 110 H57 -2.8289 -5.6999 -21.4598 H 1 <0> 0.0702 111 H58 -1.6845 -6.2262 -23.7368 H 1 <0> 0.1068 112 H59 0.6155 -6.3177 -20.5569 H 1 <0> 0.0652 113 H60 1.8256 -5.5441 -21.6083 H 1 <0> 0.0612 114 H61 0.3488 -4.6615 -21.1520 H 1 <0> 0.0671 115 H62 1.5138 -7.6913 -23.0332 H 1 <0> 0.0690 116 H63 0.0943 -7.7130 -24.1068 H 1 <0> 0.0668 117 H64 0.8410 -5.5846 -25.1370 H 1 <0> 0.0733 118 H65 2.2605 -5.5630 -24.0633 H 1 <0> 0.0704 119 H66 3.0525 -7.7684 -25.1948 H 1 <0> 0.1075 120 H67 1.2726 -5.1493 -27.5144 H 1 <0> 0.0657 121 H68 0.5052 -6.5717 -28.2601 H 1 <0> 0.0613 122 H69 0.1128 -6.1259 -26.5821 H 1 <0> 0.0674 123 H70 2.3987 -8.8073 -27.9551 H 1 <0> 0.0656 124 H71 2.8850 -7.3037 -28.7744 H 1 <0> 0.0630 125 H72 3.8642 -7.9427 -27.4323 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 57 1 15 8 9 ar 16 8 58 1 17 9 10 ar 18 9 59 1 19 10 11 ar 20 10 60 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 61 1 25 14 62 1 26 15 16 2 27 15 63 1 28 16 17 1 29 16 18 1 30 17 64 1 31 17 65 1 32 17 66 1 33 18 19 1 34 18 67 1 35 18 68 1 36 19 20 1 37 19 69 1 38 19 70 1 39 20 21 2 40 20 71 1 41 21 22 1 42 21 23 1 43 22 72 1 44 22 73 1 45 22 74 1 46 23 24 1 47 23 75 1 48 23 76 1 49 24 25 1 50 24 77 1 51 24 78 1 52 25 26 2 53 25 79 1 54 26 27 1 55 26 28 1 56 27 80 1 57 27 81 1 58 27 82 1 59 28 29 1 60 28 83 1 61 28 84 1 62 29 30 1 63 29 85 1 64 29 86 1 65 30 31 2 66 30 87 1 67 31 32 1 68 31 33 1 69 32 88 1 70 32 89 1 71 32 90 1 72 33 34 1 73 33 91 1 74 33 92 1 75 34 35 1 76 34 93 1 77 34 94 1 78 35 36 2 79 35 95 1 80 36 37 1 81 36 38 1 82 37 96 1 83 37 97 1 84 37 98 1 85 38 39 1 86 38 99 1 87 38 100 1 88 39 40 1 89 39 101 1 90 39 102 1 91 40 41 2 92 40 103 1 93 41 42 1 94 41 43 1 95 42 104 1 96 42 105 1 97 42 106 1 98 43 44 1 99 43 107 1 100 43 108 1 101 44 45 1 102 44 109 1 103 44 110 1 104 45 46 2 105 45 111 1 106 46 47 1 107 46 48 1 108 47 112 1 109 47 113 1 110 47 114 1 111 48 49 1 112 48 115 1 113 48 116 1 114 49 50 1 115 49 117 1 116 49 118 1 117 50 51 2 118 50 119 1 119 51 52 1 120 51 53 1 121 52 120 1 122 52 121 1 123 52 122 1 124 53 123 1 125 53 124 1 126 53 125 1 @MOLECULE ZINC00056759 40 41 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-4-methyl-pentanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1442 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0961 3 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1475 4 C4 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1040 5 C5 -0.8659 3.5427 1.2174 C.3 1 <0> 0.1025 6 H1 0.1191 3.9874 1.0751 H 1 <0> 0.0899 7 C6 -1.4597 4.0401 2.5101 C.2 1 <0> 0.4574 8 O1 -2.5041 4.6475 2.5009 O.co2 1 <0> -0.6322 9 N1 -1.7378 3.9202 0.1023 N.am 1 <0> -0.7032 10 C7 -1.6204 5.1382 -0.4625 C.2 1 <0> 0.5140 11 O2 -0.7929 5.9218 -0.0476 O.2 1 <0> -0.5360 12 C8 -2.5174 5.5265 -1.6096 C.3 1 <0> -0.0648 13 C9 -2.1852 6.9273 -2.0551 C.2 1 <0> -0.1432 14 C10 -2.7996 8.0557 -1.6661 C.2 1 <0> 0.0626 15 N2 -2.2232 9.1354 -2.2780 N.pl3 1 <0> -0.5958 16 H2 -2.4946 10.0581 -2.1516 H 1 <0> 0.4138 17 C11 -1.2034 8.7168 -3.1030 C.ar 1 <0> 0.0949 18 C12 -1.1349 7.3153 -2.9996 C.ar 1 <0> -0.0877 19 C13 -0.1810 6.6085 -3.7339 C.ar 1 <0> -0.0648 20 C14 0.6826 7.2828 -4.5508 C.ar 1 <0> -0.1517 21 C15 0.6187 8.6651 -4.6566 C.ar 1 <0> -0.1046 22 C16 -0.3147 9.3825 -3.9406 C.ar 1 <0> -0.1331 23 H3 0.5293 -0.3651 0.8851 H 1 <0> 0.0537 24 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0512 25 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0485 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0661 27 H7 1.9439 1.6943 0.8826 H 1 <0> 0.0544 28 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.0464 29 H9 1.4019 3.1452 0.0056 H 1 <0> 0.0586 30 H10 -1.7269 1.5708 1.3222 H 1 <0> 0.0587 31 H11 -0.1596 1.7338 2.1500 H 1 <0> 0.0842 32 H12 -2.3996 3.2934 -0.2295 H 1 <0> 0.3894 33 H13 -2.3659 4.8359 -2.4391 H 1 <0> 0.0927 34 H14 -3.5579 5.4848 -1.2874 H 1 <0> 0.0973 35 H15 -3.6253 8.1043 -0.9717 H 1 <0> 0.1700 36 H16 -0.1256 5.5327 -3.6567 H 1 <0> 0.1178 37 H17 1.4207 6.7356 -5.1183 H 1 <0> 0.1185 38 H18 1.3079 9.1839 -5.3065 H 1 <0> 0.1206 39 H19 -0.3560 10.4580 -4.0293 H 1 <0> 0.1157 40 O3 -0.8283 3.8083 3.6717 O.co2 1 <0> -0.7700 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 40 1 19 9 10 am 20 9 32 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 33 1 25 12 34 1 26 13 18 1 27 13 14 2 28 14 15 1 29 14 35 1 30 15 16 1 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 22 ar 40 21 38 1 41 22 39 1 @MOLECULE ZINC01769275 15 14 0 0 0 SMALL USER_CHARGES 2-(carboxymethylamino)acetic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.0500 2 C2 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4508 3 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6181 4 C3 2.7340 4.9958 0.0028 C.3 1 <0> -0.0499 5 C4 4.1845 5.4041 -0.0089 C.2 1 <0> 0.4508 6 O2 5.0495 4.5606 -0.0217 O.co2 1 <0> -0.6181 7 H1 0.7271 3.4820 -0.8762 H 1 <0> 0.1255 8 H2 0.7441 3.4725 0.9036 H 1 <0> 0.1255 9 H3 2.2365 5.3967 -0.8803 H 1 <0> 0.1255 10 H4 2.2535 5.3871 0.8995 H 1 <0> 0.1255 11 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7242 12 N1 2.6462 3.5233 -0.0043 N.4 1 <0> -0.4817 13 H5 3.1037 3.1608 -0.8491 H 1 <0> 0.4312 14 H6 3.1198 3.1517 0.8275 H 1 <0> 0.4312 15 O4 4.5156 6.7049 -0.0050 O.co2 1 <0> -0.7243 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 12 1 5 2 3 2 6 2 11 1 7 4 5 1 8 4 9 1 9 4 10 1 10 4 12 1 11 5 6 2 12 5 15 1 13 12 13 1 14 12 14 1 @MOLECULE ZINC01655444 22 21 0 0 0 SMALL USER_CHARGES (E)-oct-2-enedioic acid @ATOM 1 C1 3.3322 5.6568 1.1823 C.3 1 <0> -0.1146 2 C2 3.3916 7.1856 1.1900 C.3 1 <0> -0.0975 3 C3 4.2493 7.6568 2.3660 C.3 1 <0> -0.1578 4 C4 4.3078 9.1627 2.3735 C.2 1 <0> 0.4592 5 O1 3.7233 9.7942 1.5253 O.co2 1 <0> -0.6434 6 C5 2.4744 5.1856 0.0063 C.3 1 <0> -0.0890 7 C6 2.4160 3.6797 -0.0012 C.2 1 <0> -0.1327 8 C7 1.2386 3.0595 0.0067 C.2 1 <0> -0.1911 9 C8 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4792 10 O2 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6436 11 H1 2.8931 5.3056 2.1161 H 1 <0> 0.0575 12 H2 4.3402 5.2546 1.0810 H 1 <0> 0.0571 13 H3 3.8307 7.5369 0.2562 H 1 <0> 0.0574 14 H4 2.3836 7.5878 1.2913 H 1 <0> 0.0578 15 H5 3.8102 7.3056 3.2997 H 1 <0> 0.0619 16 H6 5.2573 7.2546 2.2646 H 1 <0> 0.0615 17 H7 2.9136 5.5368 -0.9275 H 1 <0> 0.0659 18 H8 1.4664 5.5878 0.1076 H 1 <0> 0.0615 19 H9 3.3296 3.1039 -0.0131 H 1 <0> 0.1133 20 H10 0.3249 3.6353 0.0185 H 1 <0> 0.0989 21 O3 5.0091 9.8024 3.3225 O.co2 1 <0> -0.7859 22 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7757 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 21 1 13 6 7 1 14 6 17 1 15 6 18 1 16 7 8 2 17 7 19 1 18 8 9 1 19 8 20 1 20 9 10 2 21 9 22 1 @MOLECULE ZINC01709622 27 26 0 0 0 SMALL USER_CHARGES 2-(3-amino-3-carboxy-propanoyl)aminobutanedioic acid @ATOM 1 C1 -2.9976 -1.8318 -2.5810 C.3 1 <0> -0.1469 2 C2 -3.6729 -3.1881 -2.3684 C.3 1 <0> 0.0090 3 H1 -3.1881 -3.7100 -1.5433 H 1 <0> 0.1428 4 C3 -3.5516 -4.0120 -3.6244 C.2 1 <0> 0.4614 5 O1 -4.4839 -4.0882 -4.3892 O.co2 1 <0> -0.6272 6 C4 -3.0105 -1.0561 -1.2890 C.2 1 <0> 0.5153 7 O2 -3.5105 -1.5405 -0.2959 O.2 1 <0> -0.5849 8 N1 -2.4663 0.1758 -1.2371 N.am 1 <0> -0.6542 9 C5 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1203 10 H2 -2.3587 0.2426 0.8564 H 1 <0> 0.0915 11 C6 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1521 12 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4617 13 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6341 14 C8 -3.7898 1.6607 0.1529 C.2 1 <0> 0.4654 15 O4 -4.6278 1.5620 -0.7120 O.co2 1 <0> -0.6484 16 H3 -3.5373 -1.2731 -3.3456 H 1 <0> 0.1047 17 H4 -1.9674 -1.9852 -2.9024 H 1 <0> 0.1338 18 H5 -5.2012 -2.4892 -1.1792 H 1 <0> 0.4352 19 H6 -5.5647 -2.5016 -2.8020 H 1 <0> 0.4264 20 H7 -2.0663 0.5632 -2.0314 H 1 <0> 0.3938 21 H8 -1.3915 2.5607 0.9126 H 1 <0> 0.0880 22 H9 -1.4000 2.5704 -0.8673 H 1 <0> 0.0610 23 O5 -2.4080 -4.6613 -3.8934 O.co2 1 <0> -0.7095 24 N2 -5.1003 -3.0080 -2.0500 N.4 1 <0> -0.6214 25 H10 -5.5414 -3.9292 -1.9442 H 1 <0> 0.4248 26 O6 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7870 27 O7 -4.0267 2.4215 1.2331 O.co2 1 <0> -0.7693 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 24 1 8 4 5 2 9 4 23 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 20 1 14 9 10 1 15 9 11 1 16 9 14 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 13 2 21 12 26 1 22 14 15 2 23 14 27 1 24 18 24 1 25 19 24 1 26 24 25 1 @MOLECULE ZINC01709623 27 26 0 0 0 SMALL USER_CHARGES 2-(3-amino-3-carboxy-propanoyl)aminobutanedioic acid @ATOM 1 C1 -1.6456 2.3996 1.4435 C.3 1 <0> -0.1505 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0091 3 H1 -1.2654 2.8077 -0.6373 H 1 <0> 0.1425 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4642 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6265 6 C4 -2.8967 3.2396 1.4343 C.2 1 <0> 0.5149 7 O2 -3.4783 3.4498 0.3910 O.2 1 <0> -0.5848 8 N1 -3.3693 3.7573 2.5854 N.am 1 <0> -0.6525 9 C5 -4.5856 4.5739 2.5764 C.3 1 <0> 0.1196 10 H2 -4.6242 5.1580 1.6570 H 1 <0> 0.0920 11 C6 -4.5749 5.5180 3.7804 C.3 1 <0> -0.1521 12 C7 -3.4370 6.4961 3.6417 C.2 1 <0> 0.4615 13 O3 -2.7091 6.4436 2.6786 O.co2 1 <0> -0.6342 14 C8 -5.7938 3.6764 2.6526 C.2 1 <0> 0.4655 15 O4 -5.6533 2.4776 2.7085 O.co2 1 <0> -0.6485 16 H3 -1.7973 1.5287 2.0812 H 1 <0> 0.1054 17 H4 -0.8140 2.9905 1.8275 H 1 <0> 0.1339 18 H5 -2.2422 0.7792 -1.4158 H 1 <0> 0.4220 19 H6 -2.4739 0.2325 0.1376 H 1 <0> 0.4257 20 H7 -2.9041 3.5892 3.4198 H 1 <0> 0.3943 21 H8 -5.5184 6.0620 3.8239 H 1 <0> 0.0883 22 H9 -4.4469 4.9390 4.6950 H 1 <0> 0.0611 23 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7098 24 N2 -2.4144 1.0609 -0.4522 N.4 1 <0> -0.6230 25 H10 -3.3051 1.5697 -0.4059 H 1 <0> 0.4372 26 O6 -3.2319 7.4258 4.5879 O.co2 1 <0> -0.7867 27 O7 -7.0260 4.2087 2.6581 O.co2 1 <0> -0.7686 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 24 1 8 4 5 2 9 4 23 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 20 1 14 9 10 1 15 9 11 1 16 9 14 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 13 2 21 12 26 1 22 14 15 2 23 14 27 1 24 18 24 1 25 19 24 1 26 24 25 1 @MOLECULE ZINC14946150 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0474 -0.0389 0.1550 H 1 <0> 0.0618 2 C1 0.0440 1.0510 0.1727 C.3 1 <0> -0.1402 3 H2 1.0702 1.4172 0.2026 H 1 <0> 0.0595 4 H3 -0.4501 1.4273 -0.7230 H 1 <0> 0.0673 5 C2 -0.7078 1.5384 1.4127 C.3 1 <0> -0.0354 6 C3 -0.7608 3.0615 1.4395 C.3 1 <0> -0.1061 7 C4 0.6525 3.6364 1.5740 C.3 1 <0> -0.1698 8 C5 1.3225 3.0382 2.7849 C.2 1 <0> 0.3875 9 O1 2.2053 3.6483 3.3522 O.2 1 <0> -0.4646 10 C6 0.9130 1.7242 3.2752 C.2 1 <0> -0.2410 11 C7 -0.0262 1.0191 2.6561 C.2 1 <0> -0.0150 12 C8 -0.4449 -0.3311 3.1903 C.3 1 <0> -0.0968 13 C9 -1.9224 -0.2773 3.5807 C.3 1 <0> -0.1081 14 C10 -2.6298 0.8437 2.8318 C.3 1 <0> -0.0671 15 H4 -2.3373 1.7865 3.3415 H 1 <0> 0.0665 16 C11 -2.1334 0.9582 1.3962 C.3 1 <0> -0.0673 17 H5 -2.0432 -0.0420 0.9578 H 1 <0> 0.0832 18 C12 -3.0416 1.8167 0.5325 C.3 1 <0> -0.1115 19 C13 -4.4988 1.3508 0.5163 C.3 1 <0> -0.1001 20 C14 -4.7565 0.3045 1.5704 C.3 1 <0> -0.1120 21 C15 -4.1238 0.7481 2.9065 C.3 1 <0> -0.0712 22 H6 -4.5322 1.7459 3.1790 H 1 <0> 0.0752 23 C16 -4.7126 -0.2814 3.8831 C.3 1 <0> -0.1132 24 C17 -6.1758 -0.4242 3.3789 C.3 1 <0> -0.1856 25 C18 -6.2153 0.1733 1.9776 C.2 1 <0> 0.3732 26 O2 -7.1752 0.4800 1.3251 O.2 1 <0> -0.4332 27 C19 -4.2922 -1.0774 1.1184 C.3 1 <0> -0.1418 28 H7 -1.2070 3.4308 0.5126 H 1 <0> 0.0835 29 H8 -1.3677 3.3947 2.2835 H 1 <0> 0.0724 30 H9 1.2375 3.4268 0.6818 H 1 <0> 0.1031 31 H10 0.5857 4.7213 1.7040 H 1 <0> 0.0940 32 H11 1.3837 1.3185 4.1593 H 1 <0> 0.1299 33 H12 -0.2979 -1.0912 2.4260 H 1 <0> 0.0838 34 H13 0.1513 -0.5733 4.0698 H 1 <0> 0.0774 35 H14 -2.3838 -1.2311 3.3361 H 1 <0> 0.0732 36 H15 -2.0000 -0.0990 4.6521 H 1 <0> 0.0702 37 H16 -3.0138 2.8529 0.8977 H 1 <0> 0.0664 38 H17 -2.6628 1.8268 -0.4976 H 1 <0> 0.0672 39 H18 -5.1590 2.2127 0.6866 H 1 <0> 0.0645 40 H19 -4.7405 0.9414 -0.4739 H 1 <0> 0.0664 41 H20 -4.1904 -1.2320 3.8366 H 1 <0> 0.0833 42 H21 -4.7012 0.1099 4.9030 H 1 <0> 0.0754 43 H22 -6.4565 -1.4764 3.3453 H 1 <0> 0.1008 44 H23 -6.8502 0.1222 4.0376 H 1 <0> 0.0935 45 H24 -3.2528 -1.0236 0.7946 H 1 <0> 0.0771 46 H25 -4.3784 -1.7790 1.9482 H 1 <0> 0.0649 47 H26 -4.9138 -1.4165 0.2898 H 1 <0> 0.0592 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 11 1 6 5 16 1 7 5 6 1 8 6 7 1 9 6 28 1 10 6 29 1 11 7 8 1 12 7 30 1 13 7 31 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 32 1 18 11 12 1 19 12 13 1 20 12 33 1 21 12 34 1 22 13 14 1 23 13 35 1 24 13 36 1 25 14 15 1 26 14 21 1 27 14 16 1 28 16 17 1 29 16 18 1 30 18 19 1 31 18 37 1 32 18 38 1 33 19 20 1 34 19 39 1 35 19 40 1 36 20 25 1 37 20 21 1 38 20 27 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 41 1 43 23 42 1 44 24 25 1 45 24 43 1 46 24 44 1 47 25 26 2 48 27 45 1 49 27 46 1 50 27 47 1 @MOLECULE ZINC16921576 49 52 0 0 0 SMALL USER_CHARGES (5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -3.5988 -1.9280 -4.0630 C.3 1 <0> -0.1340 2 C2 -2.8729 -2.7819 -3.0213 C.3 1 <0> -0.0574 3 C3 -3.5377 -2.6156 -1.6690 C.3 1 <0> -0.1030 4 C4 -3.5724 -1.1096 -1.3600 C.3 1 <0> -0.1203 5 C5 -2.1731 -0.5035 -1.3791 C.3 1 <0> -0.0650 6 H1 -1.5897 -0.9378 -0.5672 H 1 <0> 0.0701 7 C6 -1.4473 -0.7924 -2.7012 C.3 1 <0> -0.0748 8 H2 -1.9884 -0.3362 -3.5302 H 1 <0> 0.0885 9 C7 -1.4042 -2.2987 -2.8776 C.3 1 <0> -0.0838 10 H3 -0.9265 -2.7782 -2.0232 H 1 <0> 0.0756 11 C8 -0.7846 -2.7997 -4.1871 C.3 1 <0> -0.1128 12 C9 -1.4013 -4.2164 -4.3440 C.3 1 <0> -0.1571 13 C10 -2.7240 -4.2090 -3.5377 C.3 1 <0> 0.1100 14 H4 -2.6619 -4.9079 -2.7036 H 1 <0> 0.0564 15 O1 -3.8233 -4.5457 -4.3865 O.3 1 <0> -0.5599 16 C11 -0.0265 -0.2291 -2.6163 C.3 1 <0> -0.1171 17 C12 -0.1106 1.2697 -2.4240 C.3 1 <0> -0.1142 18 C13 -0.8628 1.6161 -1.1454 C.3 1 <0> -0.0707 19 H5 -0.9496 2.7001 -1.0709 H 1 <0> 0.0763 20 C14 -2.2630 1.0106 -1.1685 C.3 1 <0> -0.0337 21 C15 -2.9721 1.2794 0.1304 C.2 1 <0> -0.0528 22 C16 -2.3272 1.5308 1.2630 C.2 1 <0> -0.2361 23 C17 -0.8602 1.5730 1.3060 C.2 1 <0> 0.3859 24 O2 -0.2712 1.9764 2.2870 O.2 1 <0> -0.4566 25 C18 -0.1055 1.0957 0.0807 C.3 1 <0> -0.1571 26 C19 -3.0660 1.6344 -2.3117 C.3 1 <0> -0.1482 27 H6 -3.6152 -0.8891 -3.7336 H 1 <0> 0.0608 28 H7 -3.0774 -1.9984 -5.0176 H 1 <0> 0.0538 29 H8 -4.6209 -2.2883 -4.1797 H 1 <0> 0.0596 30 H9 -2.9612 -3.1378 -0.9055 H 1 <0> 0.0619 31 H10 -4.5530 -3.0107 -1.7036 H 1 <0> 0.0667 32 H11 -4.0129 -0.9581 -0.3746 H 1 <0> 0.0625 33 H12 -4.1886 -0.6070 -2.1056 H 1 <0> 0.0740 34 H13 -1.0733 -2.1589 -5.0203 H 1 <0> 0.0703 35 H14 0.3007 -2.8557 -4.1035 H 1 <0> 0.0660 36 H15 -1.6050 -4.4215 -5.3950 H 1 <0> 0.0723 37 H16 -0.7212 -4.9672 -3.9417 H 1 <0> 0.0664 38 H17 -3.7829 -5.4428 -4.7451 H 1 <0> 0.3751 39 H18 0.4943 -0.6793 -1.7712 H 1 <0> 0.0638 40 H19 0.5107 -0.4542 -3.5376 H 1 <0> 0.0680 41 H20 -0.6215 1.7177 -3.2763 H 1 <0> 0.0711 42 H21 0.9035 1.6649 -2.3649 H 1 <0> 0.0658 43 H22 -4.0520 1.2677 0.1420 H 1 <0> 0.1230 44 H23 -2.8903 1.7071 2.1675 H 1 <0> 0.1316 45 H24 -0.0692 0.0968 0.0508 H 1 <0> 0.0948 46 H25 0.9083 1.4959 0.0892 H 1 <0> 0.0924 47 H26 -2.5661 1.4329 -3.2591 H 1 <0> 0.0688 48 H27 -4.0669 1.2032 -2.3302 H 1 <0> 0.0645 49 H28 -3.1372 2.7115 -2.1603 H 1 <0> 0.0586 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 20 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 19 1 38 18 25 1 39 18 20 1 40 20 21 1 41 20 26 1 42 21 22 2 43 21 43 1 44 22 23 1 45 22 44 1 46 23 24 2 47 23 25 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE ZINC01709624 27 26 0 0 0 SMALL USER_CHARGES 2-(3-amino-3-carboxy-propanoyl)aminobutanedioic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1469 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0090 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1428 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4616 5 O1 1.6840 2.5722 -0.6728 O.co2 1 <0> -0.6262 6 C4 -2.1005 0.9593 1.3401 C.2 1 <0> 0.5148 7 O2 -2.4689 0.1978 0.4710 O.2 1 <0> -0.5847 8 N1 -2.9177 1.2511 2.3713 N.am 1 <0> -0.6544 9 C5 -4.2511 0.6484 2.4425 C.3 1 <0> 0.1218 10 H2 -4.6561 0.5425 1.4361 H 1 <0> 0.0899 11 C6 -5.1726 1.5454 3.2714 C.3 1 <0> -0.1526 12 C7 -5.3667 2.8599 2.5604 C.2 1 <0> 0.4655 13 O3 -4.8236 3.0588 1.4995 O.co2 1 <0> -0.6422 14 C8 -4.1550 -0.7087 3.0907 C.2 1 <0> 0.4612 15 O4 -3.0827 -1.1293 3.4558 O.co2 1 <0> -0.6389 16 H3 -0.1536 1.2938 2.1476 H 1 <0> 0.1325 17 H4 -0.8222 2.6646 1.2299 H 1 <0> 0.1060 18 H5 -1.6533 1.1846 -1.2317 H 1 <0> 0.4343 19 H6 -0.7506 2.5809 -1.1997 H 1 <0> 0.4271 20 H7 -2.6230 1.8601 3.0664 H 1 <0> 0.3938 21 H8 -6.1378 1.0554 3.3992 H 1 <0> 0.0887 22 H9 -4.7235 1.7237 4.2484 H 1 <0> 0.0620 23 O5 2.3460 1.0003 0.7323 O.co2 1 <0> -0.7109 24 N2 -0.7082 1.5631 -1.2002 N.4 1 <0> -0.6213 25 H10 -0.1938 1.2497 -2.0317 H 1 <0> 0.4249 26 O6 -6.1428 3.8096 3.1056 O.co2 1 <0> -0.7854 27 O7 -5.2606 -1.4502 3.2626 O.co2 1 <0> -0.7724 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 24 1 8 4 5 2 9 4 23 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 20 1 14 9 10 1 15 9 11 1 16 9 14 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 13 2 21 12 26 1 22 14 15 2 23 14 27 1 24 18 24 1 25 19 24 1 26 24 25 1 @MOLECULE ZINC00968253 22 24 0 0 0 SMALL USER_CHARGES fluoren-9-one @ATOM 1 C1 1.1758 1.7802 0.0004 C.ar 1 <0> -0.0853 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1239 3 C3 -1.2227 1.7493 0.0173 C.ar 1 <0> -0.0453 4 C4 -1.2417 3.1392 0.0299 C.ar 1 <0> -0.1748 5 C5 -0.0338 3.8561 0.0217 C.ar 1 <0> -0.0242 6 C6 1.1705 3.1662 0.0070 C.ar 1 <0> -0.1013 7 C7 -0.3441 5.3095 0.0320 C.ar 1 <0> -0.0242 8 C8 0.4735 6.4311 0.0297 C.ar 1 <0> -0.1013 9 C9 -0.0874 7.6984 0.0422 C.ar 1 <0> -0.0853 10 C10 -1.4598 7.8561 0.0564 C.ar 1 <0> -0.1239 11 C11 -2.2895 6.7471 0.0585 C.ar 1 <0> -0.0454 12 C12 -1.7393 5.4706 0.0463 C.ar 1 <0> -0.1748 13 C13 -2.3518 4.1210 0.0455 C.2 1 <0> 0.4489 14 O1 -3.5393 3.8674 0.0562 O.2 1 <0> -0.4197 15 H1 2.1152 1.2474 -0.0111 H 1 <0> 0.1358 16 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1366 17 H3 -2.1499 1.1956 0.0191 H 1 <0> 0.1351 18 H4 2.1038 3.7096 0.0010 H 1 <0> 0.1327 19 H5 1.5474 6.3162 0.0187 H 1 <0> 0.1327 20 H6 0.5525 8.5684 0.0411 H 1 <0> 0.1358 21 H7 -1.8874 8.8478 0.0661 H 1 <0> 0.1366 22 H8 -3.3620 6.8739 0.0691 H 1 <0> 0.1352 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 22 1 23 12 13 1 24 13 14 2 @MOLECULE ZINC14556041 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1030 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0608 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1721 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0741 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1577 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1710 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0486 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0564 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0645 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0558 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5438 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5181 13 O3 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7221 14 P1 1.2945 5.9732 -2.3970 P.3 1 <0> 2.1645 15 O4 2.7960 5.5684 -2.5874 O.2 1 <0> -1.2159 16 O5 0.5147 5.7308 -3.7340 O.3 1 <0> -1.1743 17 O6 1.2074 7.4885 -2.0089 O.3 1 <0> -1.1980 18 O7 -1.4646 3.5959 -2.3808 O.3 1 <0> -0.7033 19 P2 -2.7899 4.5064 -2.2996 P.3 1 <0> 2.1775 20 O8 -3.8692 3.7809 -1.4260 O.2 1 <0> -1.2150 21 O9 -2.4356 5.8878 -1.6512 O.3 1 <0> -1.1924 22 O10 -3.3547 4.7364 -3.7428 O.3 1 <0> -1.1943 23 O11 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.7233 24 P3 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.2106 25 O12 -2.5164 0.8736 -3.7528 O.2 1 <0> -1.0871 26 O13 -1.9439 -1.1834 -2.4088 O.3 1 <0> -1.1375 27 O14 -4.2593 -0.0914 -2.1192 O.3 1 <0> -0.8857 28 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5199 29 H5 -1.2836 3.4740 -0.3263 H 1 <0> 0.0434 30 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0407 31 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3742 32 H8 3.2717 3.3575 0.7539 H 1 <0> 0.3274 33 H9 -4.6873 -0.6461 -2.7857 H 1 <0> 0.3888 34 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3397 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 18 1 10 5 29 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 30 1 19 11 31 1 20 12 32 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 19 1 26 19 20 2 27 19 21 1 28 19 22 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 27 33 1 34 28 34 1 @MOLECULE ZINC14880616 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1212 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1211 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1186 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1171 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1161 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> 0.0597 9 O1 2.8816 -6.5347 -4.9753 O.3 1 <0> -0.3891 10 C9 2.9564 -7.9578 -5.0814 C.3 1 <0> 0.2156 11 H1 1.9543 -8.3807 -5.0110 H 1 <0> 0.1039 12 C10 3.5773 -8.3374 -6.4283 C.3 1 <0> 0.0645 13 H2 3.5975 -9.4227 -6.5271 H 1 <0> 0.0926 14 C11 5.0066 -7.7905 -6.4951 C.3 1 <0> 0.0860 15 H3 4.9831 -6.7019 -6.4462 H 1 <0> 0.0811 16 C12 5.8074 -8.3396 -5.3104 C.3 1 <0> 0.0907 17 H4 6.8100 -7.9119 -5.3190 H 1 <0> 0.0811 18 C13 5.1004 -7.9599 -4.0067 C.3 1 <0> 0.1030 19 H5 5.0714 -6.8744 -3.9117 H 1 <0> 0.0890 20 O2 3.7664 -8.4727 -4.0227 O.3 1 <0> -0.3641 21 C14 5.8620 -8.5556 -2.8210 C.3 1 <0> 0.0881 22 O3 5.2706 -8.1057 -1.6004 O.3 1 <0> -0.5682 23 O4 5.8943 -9.7624 -5.4111 O.3 1 <0> -0.5500 24 O5 5.6187 -8.2009 -7.7194 O.3 1 <0> -0.5624 25 O6 2.7999 -7.7759 -7.4877 O.3 1 <0> -0.5527 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0534 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 29 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0604 30 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 31 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.0608 32 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0609 33 H13 1.2661 -2.3884 -0.3821 H 1 <0> 0.0615 34 H14 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0611 35 H15 0.9279 -2.1597 -3.4071 H 1 <0> 0.0621 36 H16 2.4777 -2.1435 -2.5317 H 1 <0> 0.0623 37 H17 2.0030 -4.4117 -1.6494 H 1 <0> 0.0649 38 H18 0.4533 -4.4279 -2.5247 H 1 <0> 0.0631 39 H19 1.6648 -4.1829 -4.6743 H 1 <0> 0.0694 40 H20 3.2146 -4.1667 -3.7990 H 1 <0> 0.0687 41 H21 2.7399 -6.4349 -2.9166 H 1 <0> 0.0616 42 H22 1.1901 -6.4511 -3.7919 H 1 <0> 0.0487 43 H23 5.8146 -9.6436 -2.8683 H 1 <0> 0.0670 44 H24 6.9031 -8.2353 -2.8599 H 1 <0> 0.0625 45 H25 5.7034 -8.4451 -0.8051 H 1 <0> 0.3834 46 H26 6.3283 -10.0739 -6.2171 H 1 <0> 0.3877 47 H27 5.1585 -7.8924 -8.5120 H 1 <0> 0.3936 48 H28 1.8808 -8.0762 -7.5030 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 45 1 46 23 46 1 47 24 47 1 48 25 48 1 @MOLECULE ZINC08216125 14 13 0 0 0 SMALL USER_CHARGES N,N-dimethylmethanamine @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0440 2 C2 1.3463 2.0098 -0.0000 C.3 1 <0> -0.0438 3 C3 -0.8017 1.9868 -1.1173 C.3 1 <0> -0.0439 4 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1216 5 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1217 6 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1226 7 H4 1.8422 1.7306 -0.9296 H 1 <0> 0.1226 8 H5 1.3040 3.0963 0.0771 H 1 <0> 0.1217 9 H6 1.9047 1.6071 0.8450 H 1 <0> 0.1218 10 H7 -1.8073 1.5673 -1.0858 H 1 <0> 0.1218 11 H8 -0.8589 3.0731 -1.0479 H 1 <0> 0.1216 12 H9 -0.3206 1.7074 -2.0546 H 1 <0> 0.1226 13 N1 -0.0305 1.4733 0.0344 N.4 1 <0> -0.4001 14 H10 -0.4856 1.7779 0.9029 H 1 <0> 0.4338 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 1 13 1 5 2 7 1 6 2 8 1 7 2 9 1 8 2 13 1 9 3 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 13 14 1 @MOLECULE ZINC35155746 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0695 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0986 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0664 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0612 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1868 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0555 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1535 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0468 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.1535 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0595 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1856 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0450 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7160 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.2286 15 O2 3.7126 3.1187 1.5723 O.2 1 <0> -1.1234 16 O3 1.6187 2.9082 2.9639 O.3 1 <0> -1.1239 17 O4 3.5595 1.2580 3.3477 O.3 1 <0> -0.8833 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.7004 19 P2 3.5202 -1.1653 -1.2871 P.3 1 <0> 2.1544 20 O6 4.4021 -0.7204 -2.5032 O.2 1 <0> -1.1932 21 O7 4.3075 -0.9228 0.0454 O.3 1 <0> -1.2012 22 O8 3.1761 -2.6878 -1.4208 O.3 1 <0> -1.1975 23 O9 2.0677 1.1680 -3.6769 O.3 1 <0> -0.6945 24 P3 2.6821 2.1632 -4.7832 P.3 1 <0> 2.2387 25 O10 1.5806 3.1274 -5.2771 O.2 1 <0> -1.1387 26 O11 3.8371 2.9775 -4.1587 O.3 1 <0> -1.1233 27 O12 3.2409 1.3053 -6.0257 O.3 1 <0> -0.8756 28 O13 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.6901 29 P4 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.2197 30 O14 -2.1755 -0.8083 -3.8211 O.2 1 <0> -1.1319 31 O15 0.0522 -0.9561 -4.9962 O.3 1 <0> -1.1086 32 O16 -0.5944 -2.7707 -3.2856 O.3 1 <0> -0.8835 33 O17 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5332 34 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5471 35 H7 3.9702 1.7867 4.0455 H 1 <0> 0.3877 36 H8 3.6267 1.8413 -6.7320 H 1 <0> 0.3834 37 H9 -0.9820 -3.3612 -3.9460 H 1 <0> 0.3863 38 H10 -2.6079 1.3722 -0.4499 H 1 <0> 0.3444 39 H11 -1.5985 1.2485 1.2570 H 1 <0> 0.3405 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 17 35 1 24 18 19 1 25 19 20 2 26 19 21 1 27 19 22 1 28 23 24 1 29 24 25 2 30 24 26 1 31 24 27 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC26751905 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0624 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0633 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0749 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0913 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1815 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0585 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1654 8 H4 1.9737 1.2409 3.3785 H 1 <0> 0.0713 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1447 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0452 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1848 12 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0626 13 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.7021 14 P1 2.0553 3.9365 -1.1659 P.3 1 <0> 2.1988 15 O2 3.5360 3.5374 -1.3537 O.2 1 <0> -1.0892 16 O3 1.2863 3.6975 -2.4844 O.3 1 <0> -1.1258 17 O4 1.9657 5.4937 -0.7670 O.3 1 <0> -0.8923 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.6944 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1638 20 O6 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2073 21 O7 4.8254 -0.1655 -0.1344 O.3 1 <0> -1.2092 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.1789 23 O9 1.4272 3.0308 2.5033 O.3 1 <0> -0.7020 24 P3 2.1015 3.9105 3.6711 P.3 1 <0> 2.1851 25 O10 1.5304 3.4750 5.0390 O.2 1 <0> -1.1136 26 O11 3.6314 3.6955 3.6596 O.3 1 <0> -1.0844 27 O12 1.7766 5.4681 3.4252 O.3 1 <0> -0.8957 28 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7276 29 P4 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2166 30 O14 -2.2484 -0.4479 4.1087 O.2 1 <0> -1.1190 31 O15 -0.1283 -0.2522 5.4623 O.3 1 <0> -1.1097 32 O16 -2.0613 1.3935 5.9008 O.3 1 <0> -0.8912 33 O17 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5495 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5310 35 H7 2.3406 6.0913 -1.4284 H 1 <0> 0.3887 36 H8 2.1527 6.0584 4.0924 H 1 <0> 0.3875 37 H9 -2.4586 0.8573 6.6006 H 1 <0> 0.3923 38 H10 -2.5986 1.3670 0.5184 H 1 <0> 0.3428 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3412 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 17 35 1 24 18 19 1 25 19 20 2 26 19 21 1 27 19 22 1 28 23 24 1 29 24 25 2 30 24 26 1 31 24 27 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC03873977 33 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3638 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5931 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5091 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1050 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3033 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5585 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4714 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2705 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4641 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2723 11 H1 -0.2801 -2.9072 0.5883 H 1 <0> 0.1258 12 C7 0.1601 -3.4659 -1.4691 C.3 1 <0> 0.0798 13 H2 0.6220 -2.7768 -2.1762 H 1 <0> 0.0874 14 C8 0.6878 -4.8910 -1.6790 C.3 1 <0> 0.0899 15 H3 1.6828 -4.8824 -2.1241 H 1 <0> 0.1021 16 C9 0.7246 -5.4096 -0.2158 C.3 1 <0> -0.0185 17 H4 -0.2918 -5.6007 0.1285 H 1 <0> 0.1021 18 O1 1.2699 -4.3046 0.5052 O.3 1 <0> -0.3408 19 C10 1.5268 -6.6949 -0.1674 C.3 1 <0> 0.1123 20 O2 0.7669 -7.6885 -0.8965 O.3 1 <0> -0.7126 21 P1 0.1954 -7.3546 -2.3788 P.3 1 <0> 2.1309 22 O3 -1.0624 -8.2053 -2.6636 O.2 1 <0> -1.0332 23 O4 -0.1950 -5.7527 -2.4037 O.3 1 <0> -0.6783 24 O5 1.2798 -7.6447 -3.4404 O.3 1 <0> -1.0608 25 O6 -1.2634 -3.4291 -1.5886 O.3 1 <0> -0.5164 26 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8181 27 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2059 28 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2258 29 H7 2.4974 -6.5466 -0.6408 H 1 <0> 0.0754 30 H8 1.6600 -7.0125 0.8668 H 1 <0> 0.1060 31 H9 -1.6522 -2.5651 -1.3953 H 1 <0> 0.3796 32 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4097 33 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4191 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 3 4 ar 6 3 26 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 28 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 25 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 31 1 35 26 32 1 36 26 33 1 @MOLECULE ZINC00967336 24 25 0 0 0 SMALL USER_CHARGES 4-benzylpyridine @ATOM 1 C1 0.0397 -2.7685 -0.0135 C.ar 1 <0> -0.1212 2 C2 -1.0119 -2.0883 -0.5985 C.ar 1 <0> -0.1176 3 C3 -1.0309 -0.7061 -0.5905 C.ar 1 <0> -0.1137 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0812 5 C5 1.0566 -0.6842 0.5820 C.ar 1 <0> -0.1137 6 C6 1.0729 -2.0665 0.5786 C.ar 1 <0> -0.1176 7 C7 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0449 8 C8 -0.7237 1.9888 1.2502 C.ar 1 <0> -0.0319 9 C9 -2.0921 2.2123 1.2467 C.ar 1 <0> -0.1693 10 C10 -2.7052 2.6540 2.4039 C.ar 1 <0> 0.1009 11 N1 -2.0029 2.8715 3.4986 N.ar 1 <0> -0.4887 12 C11 -0.6996 2.6741 3.5370 C.ar 1 <0> 0.1009 13 C12 -0.0189 2.2285 2.4198 C.ar 1 <0> -0.1692 14 H1 0.0544 -3.8483 -0.0194 H 1 <0> 0.1225 15 H2 -1.8190 -2.6367 -1.0614 H 1 <0> 0.1232 16 H3 -1.8525 -0.1746 -1.0475 H 1 <0> 0.1215 17 H4 1.8658 -0.1357 1.0410 H 1 <0> 0.1215 18 H5 1.8948 -2.5979 1.0353 H 1 <0> 0.1232 19 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0879 20 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0879 21 H8 -2.6720 2.0403 0.3520 H 1 <0> 0.1338 22 H9 -3.7712 2.8273 2.4104 H 1 <0> 0.1560 23 H10 -0.1579 2.8632 4.4520 H 1 <0> 0.1560 24 H11 1.0487 2.0694 2.4573 H 1 <0> 0.1337 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 21 1 20 10 11 ar 21 10 22 1 22 11 12 ar 23 12 13 ar 24 12 23 1 25 13 24 1 @MOLECULE ZINC04513814 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3537 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5961 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5050 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1002 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3028 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5591 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4515 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2993 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4747 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3090 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1203 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0339 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0891 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0443 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0882 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0877 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1006 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3380 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1364 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7499 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.3053 22 O3 3.6860 -8.4689 -0.9941 O.2 1 <0> -1.1224 23 N5 1.4931 -9.7532 -1.5485 N.pl3 1 <0> -1.3106 24 O4 2.7537 -8.3444 -3.3352 O.3 1 <0> -1.1025 25 O5 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5289 26 O6 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5296 27 N6 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8206 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2013 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2245 30 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0806 31 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0568 32 H9 1.6184 -10.5459 -2.0933 H 1 <0> 0.3939 33 H10 0.8366 -9.7542 -0.8345 H 1 <0> 0.3712 34 H11 0.9424 -5.3509 3.2441 H 1 <0> 0.3752 35 H12 1.0102 -3.2674 3.2710 H 1 <0> 0.3784 36 H13 3.3774 3.1975 -0.0138 H 1 <0> 0.4077 37 H14 4.3085 1.7992 -0.0299 H 1 <0> 0.4189 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC05157163 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4957 0.0103 C.3 1 <0> -0.1140 2 C2 1.3982 2.0678 -0.0002 C.3 1 <0> 0.1141 3 H1 1.3531 3.1505 -0.1173 H 1 <0> 0.0735 4 C3 2.1786 1.4568 -1.1726 C.3 1 <0> 0.0723 5 H2 3.1817 1.8816 -1.2119 H 1 <0> 0.0836 6 C4 2.2605 -0.0365 -0.9302 C.2 1 <0> 0.3745 7 O1 3.2852 -0.6503 -1.1358 O.2 1 <0> -0.4662 8 C5 1.0481 -0.7173 -0.4341 C.2 1 <0> -0.2277 9 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0662 10 C7 -1.1852 -0.7268 0.4973 C.2 1 <0> 0.5082 11 O2 -1.1984 -1.9494 0.5030 O.co2 1 <0> -0.6765 12 O3 -2.1558 -0.1031 0.9020 O.co2 1 <0> -0.6816 13 O4 1.4933 1.7147 -2.3997 O.3 1 <0> -0.5373 14 O5 2.0520 1.7472 1.2294 O.3 1 <0> -0.5624 15 H3 -0.5364 1.8410 0.9049 H 1 <0> 0.0914 16 H4 -0.5533 1.8506 -0.8706 H 1 <0> 0.0986 17 H5 1.0045 -1.7963 -0.4230 H 1 <0> 0.1391 18 H6 1.9356 1.3541 -3.1805 H 1 <0> 0.3875 19 H7 1.6087 2.0984 2.0138 H 1 <0> 0.3890 @BOND 1 1 9 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 17 1 15 9 10 1 16 10 11 2 17 10 12 1 18 13 18 1 19 14 19 1 @MOLECULE ZINC04513817 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3567 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5949 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5053 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1087 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3128 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5423 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4686 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2691 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4680 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3161 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1261 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0349 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0881 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0463 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0923 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0909 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1117 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3407 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1206 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7480 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.3050 22 O3 -0.5622 -7.5721 3.5069 O.2 1 <0> -1.1235 23 N5 0.5057 -9.5002 2.1256 N.pl3 1 <0> -1.3105 24 O4 1.8885 -8.0864 3.8152 O.3 1 <0> -1.1027 25 O5 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5334 26 O6 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5281 27 N6 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8211 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2029 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2251 30 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0761 31 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0540 32 H9 0.7060 -10.2988 2.6385 H 1 <0> 0.3937 33 H10 0.1712 -9.5777 1.2184 H 1 <0> 0.3712 34 H11 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3835 35 H12 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3819 36 H13 3.3774 3.1975 -0.0138 H 1 <0> 0.4082 37 H14 4.3085 1.7992 -0.0299 H 1 <0> 0.4179 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC01530546 27 26 0 0 0 SMALL USER_CHARGES 2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid @ATOM 1 C1 1.4250 2.8240 -4.5456 C.3 1 <0> -0.1353 2 C2 0.0485 2.3313 -4.9109 C.2 1 <0> -0.0928 3 C3 -0.5629 1.4655 -4.1410 C.2 1 <0> -0.1691 4 C4 0.0293 1.0943 -2.8059 C.3 1 <0> -0.0446 5 S1 -1.1006 1.6025 -1.4809 S.3 1 <0> -0.2845 6 C5 -0.2527 1.0913 0.0391 C.3 1 <0> -0.1021 7 C6 -1.1084 1.4654 1.2509 C.3 1 <0> 0.0064 8 H1 -2.0721 0.9604 1.1851 H 1 <0> 0.1468 9 C7 -0.4040 1.0407 2.5136 C.2 1 <0> 0.4604 10 O1 0.2085 1.8526 3.1660 O.co2 1 <0> -0.6088 11 C8 -0.6247 2.8346 -6.1617 C.3 1 <0> -0.1226 12 H2 1.7868 2.2786 -3.6740 H 1 <0> 0.0694 13 H3 2.1033 2.6613 -5.3833 H 1 <0> 0.0737 14 H4 1.3808 3.8885 -4.3155 H 1 <0> 0.0713 15 H5 -1.4915 1.0177 -4.4632 H 1 <0> 0.1213 16 H6 0.9871 1.5993 -2.6803 H 1 <0> 0.1011 17 H7 0.1788 0.0155 -2.7621 H 1 <0> 0.0960 18 H8 -0.0973 0.0125 0.0231 H 1 <0> 0.1276 19 H9 0.7110 1.5963 0.1049 H 1 <0> 0.1018 20 H10 -1.9334 3.1848 2.0266 H 1 <0> 0.4355 21 H11 -0.4387 3.4104 1.3332 H 1 <0> 0.4349 22 H12 -1.2050 3.7272 -5.9279 H 1 <0> 0.0738 23 H13 0.1312 3.0779 -6.9083 H 1 <0> 0.0667 24 H14 -1.2871 2.0628 -6.5535 H 1 <0> 0.0671 25 O2 -0.4570 -0.2395 2.9136 O.co2 1 <0> -0.6944 26 N1 -1.3289 2.9224 1.2498 N.4 1 <0> -0.6253 27 H15 -1.7790 3.1949 0.3681 H 1 <0> 0.4258 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 8 1 17 7 9 1 18 7 26 1 19 9 10 2 20 9 25 1 21 11 22 1 22 11 23 1 23 11 24 1 24 20 26 1 25 21 26 1 26 26 27 1 @MOLECULE ZINC00967520 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1217 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1195 3 C3 0.7460 -0.6673 -1.1971 C.3 1 <0> -0.1090 4 C4 1.0648 -2.1006 -0.7128 C.3 1 <0> -0.1265 5 C5 0.4739 -2.1650 0.7293 C.3 1 <0> -0.0893 6 H1 0.8594 -2.9581 1.3701 H 1 <0> 0.1107 7 C6 0.7274 -0.6923 1.2115 C.3 1 <0> -0.0594 8 C7 0.0340 -0.3955 2.5427 C.3 1 <0> -0.1455 9 C8 2.2180 -0.3508 1.2584 C.3 1 <0> -0.1371 10 C9 -1.0707 -2.1463 0.5142 C.3 1 <0> -0.1747 11 C10 -1.3691 -0.6922 0.0580 C.2 1 <0> 0.3703 12 O1 -2.4419 -0.2106 -0.2169 O.2 1 <0> -0.4388 13 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0666 14 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 15 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0616 16 H5 0.1008 -0.6974 -2.0751 H 1 <0> 0.0666 17 H6 1.6665 -0.1274 -1.4190 H 1 <0> 0.0806 18 H7 0.5808 -2.8359 -1.3556 H 1 <0> 0.0695 19 H8 2.1422 -2.2639 -0.6903 H 1 <0> 0.0744 20 H9 -0.9915 -0.7630 2.5081 H 1 <0> 0.0553 21 H10 0.5710 -0.8923 3.3507 H 1 <0> 0.0643 22 H11 0.0288 0.6804 2.7176 H 1 <0> 0.0611 23 H12 2.3408 0.7276 1.3580 H 1 <0> 0.0592 24 H13 2.6783 -0.8493 2.1115 H 1 <0> 0.0600 25 H14 2.6970 -0.6876 0.3390 H 1 <0> 0.0642 26 H15 -1.3568 -2.8750 -0.2443 H 1 <0> 0.0985 27 H16 -1.5867 -2.3516 1.4521 H 1 <0> 0.0953 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 1 6 2 11 1 7 2 3 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 1 18 7 9 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 12 2 @MOLECULE ZINC04513820 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3552 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5951 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5059 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1065 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3098 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5450 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4666 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2769 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4662 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3126 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1207 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0324 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0924 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0476 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0946 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0886 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1015 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3373 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1328 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7493 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.3058 22 O3 4.1486 -8.1346 0.0158 O.2 1 <0> -1.1234 23 N5 2.2741 -9.7214 -0.8411 N.pl3 1 <0> -1.3108 24 O4 3.7362 -8.3125 -2.4669 O.3 1 <0> -1.1027 25 O5 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5418 26 O6 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5362 27 N6 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8202 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2023 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2297 30 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0734 31 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0621 32 H9 2.5965 -10.5329 -1.2634 H 1 <0> 0.3938 33 H10 1.4826 -9.7476 -0.2809 H 1 <0> 0.3717 34 H11 -0.0351 -5.5042 3.2377 H 1 <0> 0.3812 35 H12 -1.1790 -2.9622 2.7909 H 1 <0> 0.3828 36 H13 3.3774 3.1975 -0.0138 H 1 <0> 0.4082 37 H14 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC00895630 48 50 0 0 0 SMALL USER_CHARGES 1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol @ATOM 1 C1 -0.6725 9.2886 0.6855 C.3 1 <0> -0.0523 2 C2 0.2310 7.1909 -0.1249 C.3 1 <0> 0.0019 3 C3 -0.2066 5.7942 -0.5666 C.3 1 <0> -0.1091 4 C4 -0.8406 5.0636 0.5895 C.ar 1 <0> -0.0526 5 C5 -0.9751 3.6854 0.5048 C.ar 1 <0> -0.1872 6 C6 -1.5610 2.9748 1.5370 C.ar 1 <0> 0.1345 7 C7 -2.0064 3.6480 2.6711 C.ar 1 <0> 0.0946 8 C8 -1.8631 5.0211 2.7537 C.ar 1 <0> -0.0859 9 C9 -1.2794 5.7305 1.7134 C.ar 1 <0> -0.1458 10 C10 -1.1423 7.2240 1.8553 C.3 1 <0> 0.0953 11 H1 -0.3058 7.4472 2.5175 H 1 <0> 0.1502 12 C11 -2.4284 7.7942 2.4567 C.3 1 <0> -0.0977 13 C12 -3.5812 7.5258 1.5239 C.ar 1 <0> -0.1408 14 C13 -3.8342 8.3889 0.4739 C.ar 1 <0> -0.1211 15 C14 -4.8870 8.1439 -0.3880 C.ar 1 <0> -0.1867 16 C15 -5.6983 7.0376 -0.1936 C.ar 1 <0> 0.1181 17 C16 -5.4472 6.1721 0.8666 C.ar 1 <0> 0.0945 18 C17 -4.3868 6.4203 1.7234 C.ar 1 <0> -0.0842 19 O1 -6.2404 5.0847 1.0612 O.3 1 <0> -0.4818 20 O2 -6.7376 6.7980 -1.0375 O.3 1 <0> -0.3004 21 C18 -6.9355 7.7288 -2.1036 C.3 1 <0> 0.0212 22 O3 -2.5795 2.9584 3.6936 O.3 1 <0> -0.4792 23 O4 -1.6961 1.6246 1.4466 O.3 1 <0> -0.2968 24 C19 -1.2158 1.0031 0.2529 C.3 1 <0> 0.0201 25 H2 0.2389 9.4584 1.2587 H 1 <0> 0.1290 26 H3 -0.5684 9.7353 -0.3033 H 1 <0> 0.1262 27 H4 -1.5171 9.7437 1.2027 H 1 <0> 0.1245 28 H5 0.5254 7.7753 -0.9966 H 1 <0> 0.1375 29 H6 1.0702 7.1104 0.5660 H 1 <0> 0.1356 30 H7 -0.9281 5.8811 -1.3790 H 1 <0> 0.1031 31 H8 0.6627 5.2353 -0.9130 H 1 <0> 0.1243 32 H9 -0.6238 3.1647 -0.3737 H 1 <0> 0.1432 33 H10 -2.2072 5.5446 3.6334 H 1 <0> 0.1467 34 H11 -2.6213 7.3194 3.4187 H 1 <0> 0.1205 35 H12 -2.3180 8.8694 2.5978 H 1 <0> 0.1040 36 H13 -3.2052 9.2539 0.3239 H 1 <0> 0.1257 37 H14 -5.0797 8.8172 -1.2101 H 1 <0> 0.1412 38 H15 -4.1896 5.7499 2.5468 H 1 <0> 0.1431 39 H16 -7.0007 5.2501 1.6355 H 1 <0> 0.3973 40 H17 -6.0464 7.7539 -2.7336 H 1 <0> 0.0585 41 H18 -7.7946 7.4212 -2.6997 H 1 <0> 0.1099 42 H19 -7.1163 8.7212 -1.6906 H 1 <0> 0.0607 43 H20 -1.9518 2.6540 4.3632 H 1 <0> 0.3973 44 H21 -1.3843 -0.0723 0.3101 H 1 <0> 0.1116 45 H22 -0.1489 1.1985 0.1454 H 1 <0> 0.0607 46 H23 -1.7480 1.4089 -0.6075 H 1 <0> 0.0609 47 N1 -0.9219 7.8380 0.5354 N.4 1 <0> -0.3970 48 H24 -1.7596 7.7014 -0.0424 H 1 <0> 0.4268 @BOND 1 1 25 1 2 1 26 1 3 1 27 1 4 1 47 1 5 2 3 1 6 2 28 1 7 2 29 1 8 2 47 1 9 3 4 1 10 3 30 1 11 3 31 1 12 4 9 ar 13 4 5 ar 14 5 6 ar 15 5 32 1 16 6 7 ar 17 6 23 1 18 7 8 ar 19 7 22 1 20 8 9 ar 21 8 33 1 22 9 10 1 23 10 11 1 24 10 12 1 25 10 47 1 26 12 13 1 27 12 34 1 28 12 35 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 36 1 33 15 16 ar 34 15 37 1 35 16 17 ar 36 16 20 1 37 17 18 ar 38 17 19 1 39 18 38 1 40 19 39 1 41 20 21 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 23 24 1 47 24 44 1 48 24 45 1 49 24 46 1 50 47 48 1 @MOLECULE ZINC00896404 17 17 0 0 0 SMALL USER_CHARGES 4-methylbenzaldehyde @ATOM 1 C1 -5.0314 4.0148 0.0458 C.3 1 <0> -0.1232 2 C2 -3.7162 3.2791 0.0361 C.ar 1 <0> -0.0513 3 C3 -2.5293 3.9909 0.0353 C.ar 1 <0> -0.1375 4 C4 -1.3219 3.3251 0.0264 C.ar 1 <0> -0.0640 5 C5 -1.2987 1.9268 0.0187 C.ar 1 <0> -0.2020 6 C6 -2.5024 1.2148 0.0147 C.ar 1 <0> -0.0561 7 C7 -3.7017 1.8951 0.0285 C.ar 1 <0> -0.1367 8 C8 -0.0144 1.2083 0.0087 C.2 1 <0> 0.3817 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4604 10 H1 -5.3528 4.1981 -0.9795 H 1 <0> 0.0769 11 H2 -5.7809 3.4124 0.5593 H 1 <0> 0.0708 12 H3 -4.9119 4.9659 0.5646 H 1 <0> 0.0711 13 H4 -2.5489 5.0707 0.0412 H 1 <0> 0.1295 14 H5 -0.3965 3.8819 0.0258 H 1 <0> 0.1334 15 H6 -2.4927 0.1348 0.0046 H 1 <0> 0.1329 16 H7 -4.6321 1.3467 0.0295 H 1 <0> 0.1288 17 H8 0.9135 1.7610 0.0028 H 1 <0> 0.1063 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 15 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC00967521 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1217 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1196 3 C3 -1.3903 -0.7032 0.0635 C.3 1 <0> -0.1090 4 C4 -1.0847 -2.1367 0.5556 C.3 1 <0> -0.1265 5 C5 0.4645 -2.1652 0.7348 C.3 1 <0> -0.0893 6 H1 0.8589 -2.9581 1.3703 H 1 <0> 0.1107 7 C6 0.7274 -0.6923 1.2115 C.3 1 <0> -0.0594 8 C7 2.2200 -0.3587 1.2527 C.3 1 <0> -0.1455 9 C8 0.0398 -0.3875 2.5438 C.3 1 <0> -0.1371 10 C9 1.0220 -2.1111 -0.7207 C.3 1 <0> -0.1747 11 C10 0.7307 -0.6569 -1.1811 C.2 1 <0> 0.3703 12 O1 0.9955 -0.1532 -2.2462 O.2 1 <0> -0.4388 13 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0616 14 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 15 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0666 16 H5 -2.0426 -0.1898 0.7699 H 1 <0> 0.0806 17 H6 -1.8462 -0.7301 -0.9261 H 1 <0> 0.0667 18 H7 -1.5814 -2.3265 1.5071 H 1 <0> 0.0744 19 H8 -1.3951 -2.8692 -0.1896 H 1 <0> 0.0695 20 H9 2.3488 0.7194 1.3485 H 1 <0> 0.0611 21 H10 2.6802 -0.8569 2.1060 H 1 <0> 0.0643 22 H11 2.6943 -0.7010 0.3330 H 1 <0> 0.0552 23 H12 -0.9879 -0.7495 2.5135 H 1 <0> 0.0642 24 H13 0.5765 -0.8846 3.3518 H 1 <0> 0.0600 25 H14 0.0408 0.6890 2.7153 H 1 <0> 0.0591 26 H15 2.0972 -2.2897 -0.7219 H 1 <0> 0.0953 27 H16 0.5145 -2.8435 -1.3486 H 1 <0> 0.0985 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 1 6 2 11 1 7 2 3 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 1 18 7 9 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 12 2 @MOLECULE ZINC03869597 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3352 -0.1110 0.1993 C.3 1 <0> -0.1667 2 C2 0.1946 -0.1023 0.2229 C.3 1 <0> -0.0817 3 H1 0.5488 -0.7254 1.0441 H 1 <0> 0.0711 4 C3 0.6935 1.3308 0.4181 C.3 1 <0> -0.1143 5 C4 0.1410 1.8888 1.7313 C.3 1 <0> -0.1238 6 C5 0.6400 3.3219 1.9264 C.3 1 <0> -0.1152 7 C6 0.0875 3.8799 3.2396 C.3 1 <0> -0.0981 8 C7 0.6649 3.0868 4.4137 C.3 1 <0> -0.1495 9 C8 0.4828 5.3517 3.3747 C.3 1 <0> -0.1491 10 C9 0.7258 -0.6497 -1.0955 C.3 1 <0> -0.0772 11 H2 1.7955 -0.4780 -1.1869 H 1 <0> 0.0700 12 C10 -0.0278 -0.0084 -2.2938 C.3 1 <0> -0.1224 13 C11 -0.9748 -1.1079 -2.8588 C.3 1 <0> -0.1125 14 C12 -1.0536 -2.0982 -1.6869 C.3 1 <0> -0.0816 15 H3 -1.6836 -1.6627 -0.8885 H 1 <0> 0.1129 16 C13 0.4309 -2.1511 -1.2525 C.3 1 <0> -0.0482 17 C14 0.6169 -3.0448 -0.0691 C.3 1 <0> -0.0999 18 C15 -0.0408 -4.4186 -0.2463 C.3 1 <0> -0.1045 19 C16 -0.6698 -4.6338 -1.6114 C.3 1 <0> -0.0419 20 H4 0.1403 -4.6965 -2.3432 H 1 <0> 0.0808 21 C17 -1.5431 -3.4779 -1.9987 C.2 1 <0> -0.0876 22 C18 -2.7048 -3.6071 -2.5798 C.2 1 <0> -0.1694 23 C19 -3.2991 -4.9606 -2.8682 C.3 1 <0> -0.0816 24 C20 -2.8498 -5.8959 -1.7405 C.3 1 <0> -0.0652 25 H5 -3.1779 -5.4671 -0.7818 H 1 <0> 0.0694 26 C21 -1.3317 -5.9968 -1.7338 C.3 1 <0> -0.0446 27 C22 -0.8827 -6.9159 -0.5975 C.3 1 <0> -0.1050 28 C23 -1.5216 -8.2958 -0.7368 C.3 1 <0> -0.1520 29 C24 -3.0446 -8.1825 -0.7570 C.3 1 <0> 0.1065 30 H6 -3.3906 -7.7679 0.1911 H 1 <0> 0.0518 31 C25 -3.4923 -7.2705 -1.9014 C.3 1 <0> -0.1068 32 O1 -3.6156 -9.4805 -0.9379 O.3 1 <0> -0.5699 33 C26 -0.8481 -6.6015 -3.0561 C.3 1 <0> -0.1502 34 C27 1.3410 -2.6105 -2.4003 C.3 1 <0> -0.1524 35 H7 -1.6845 0.1263 -0.8056 H 1 <0> 0.0686 36 H8 -1.6974 -1.0982 0.4862 H 1 <0> 0.0599 37 H9 -1.7136 0.6328 0.9006 H 1 <0> 0.0576 38 H10 1.7830 1.3349 0.4514 H 1 <0> 0.0590 39 H11 0.3531 1.9503 -0.4117 H 1 <0> 0.0612 40 H12 -0.9484 1.8847 1.6979 H 1 <0> 0.0654 41 H13 0.4815 1.2694 2.5610 H 1 <0> 0.0624 42 H14 1.7295 3.3260 1.9598 H 1 <0> 0.0600 43 H15 0.2995 3.9414 1.0967 H 1 <0> 0.0598 44 H16 -0.9991 3.7938 3.2423 H 1 <0> 0.0676 45 H17 0.3832 2.0383 4.3174 H 1 <0> 0.0563 46 H18 1.7515 3.1729 4.4110 H 1 <0> 0.0531 47 H19 0.2713 3.4843 5.3492 H 1 <0> 0.0520 48 H20 0.0715 5.9167 2.5383 H 1 <0> 0.0533 49 H21 0.0893 5.7492 4.3102 H 1 <0> 0.0534 50 H22 1.5694 5.4378 3.3720 H 1 <0> 0.0535 51 H23 -0.6112 0.8454 -1.9523 H 1 <0> 0.0708 52 H24 0.6829 0.3004 -3.0587 H 1 <0> 0.0598 53 H25 -1.9635 -0.6817 -3.0543 H 1 <0> 0.0577 54 H26 -0.5798 -1.5602 -3.7572 H 1 <0> 0.0711 55 H27 1.6919 -3.1881 0.1103 H 1 <0> 0.0566 56 H28 0.1994 -2.5843 0.8338 H 1 <0> 0.0615 57 H29 0.7182 -5.1915 -0.0735 H 1 <0> 0.0620 58 H30 -0.8118 -4.5379 0.5255 H 1 <0> 0.0577 59 H31 -3.2498 -2.7176 -2.8564 H 1 <0> 0.1044 60 H32 -4.3922 -4.8809 -2.8546 H 1 <0> 0.0665 61 H33 -2.9821 -5.3200 -3.8396 H 1 <0> 0.0769 62 H34 0.2038 -7.0183 -0.6246 H 1 <0> 0.0670 63 H35 -1.1761 -6.4812 0.3599 H 1 <0> 0.0657 64 H36 -1.1721 -8.7947 -1.6369 H 1 <0> 0.0730 65 H37 -1.2265 -8.9075 0.1252 H 1 <0> 0.0590 66 H38 -4.5822 -7.1607 -1.8542 H 1 <0> 0.0659 67 H39 -3.2335 -7.7153 -2.8568 H 1 <0> 0.0736 68 H40 -3.3853 -10.1118 -0.2426 H 1 <0> 0.3772 69 H41 0.2375 -6.6971 -3.0365 H 1 <0> 0.0530 70 H42 -1.2972 -7.5854 -3.1914 H 1 <0> 0.0598 71 H43 -1.1407 -5.9520 -3.8812 H 1 <0> 0.0573 72 H44 2.3374 -2.1899 -2.2646 H 1 <0> 0.0514 73 H45 1.4031 -3.6988 -2.4015 H 1 <0> 0.0568 74 H46 0.9288 -2.2692 -3.3499 H 1 <0> 0.0611 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 59 1 52 23 24 1 53 23 60 1 54 23 61 1 55 24 25 1 56 24 31 1 57 24 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03869598 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7023 0.3085 -1.2608 C.3 1 <0> -0.1496 2 C2 0.0376 0.1703 0.1103 C.3 1 <0> -0.0813 3 H1 -0.0433 1.1527 0.5755 H 1 <0> 0.0699 4 C3 -1.3592 -0.4307 -0.0583 C.3 1 <0> -0.1246 5 C4 -2.0735 0.2579 -1.2230 C.3 1 <0> -0.1263 6 C5 -3.4704 -0.3432 -1.3917 C.3 1 <0> -0.1151 7 C6 -4.1847 0.3454 -2.5564 C.3 1 <0> -0.0976 8 C7 -3.4496 0.0335 -3.8615 C.3 1 <0> -0.1492 9 C8 -5.6236 -0.1667 -2.6466 C.3 1 <0> -0.1490 10 C9 0.8796 -0.7417 0.9931 C.3 1 <0> -0.0776 11 H2 1.8956 -0.3660 1.0859 H 1 <0> 0.0699 12 C10 0.8893 -2.1890 0.4270 C.3 1 <0> -0.1217 13 C11 -0.0151 -3.0372 1.3691 C.3 1 <0> -0.1121 14 C12 -0.8365 -1.9553 2.0868 C.3 1 <0> -0.0912 15 H3 -1.5855 -1.5452 1.3832 H 1 <0> 0.1224 16 C13 0.2644 -0.9115 2.3925 C.3 1 <0> -0.0478 17 C14 -0.3041 0.2904 3.0752 C.3 1 <0> -0.1003 18 C15 -1.1909 -0.0650 4.2746 C.3 1 <0> -0.1044 19 C16 -1.2462 -1.5499 4.5867 C.3 1 <0> -0.0424 20 H4 -0.2627 -1.8463 4.9619 H 1 <0> 0.0811 21 C17 -1.5242 -2.3573 3.3540 C.2 1 <0> -0.0866 22 C18 -2.3361 -3.3789 3.3218 C.2 1 <0> -0.1698 23 C19 -3.1170 -3.8075 4.5362 C.3 1 <0> -0.0815 24 C20 -3.4456 -2.5374 5.3280 C.3 1 <0> -0.0649 25 H5 -3.9986 -1.8507 4.6697 H 1 <0> 0.0694 26 C21 -2.1558 -1.8589 5.7649 C.3 1 <0> -0.0445 27 C22 -2.4836 -0.5822 6.5396 C.3 1 <0> -0.1050 28 C23 -3.3711 -0.8950 7.7422 C.3 1 <0> -0.1520 29 C24 -4.6562 -1.5887 7.2947 C.3 1 <0> 0.1066 30 H6 -5.2245 -0.9184 6.6479 H 1 <0> 0.0517 31 C25 -4.3260 -2.8715 6.5286 C.3 1 <0> -0.1069 32 O1 -5.4448 -1.9144 8.4417 O.3 1 <0> -0.5699 33 C26 -1.3698 -2.7915 6.6925 C.3 1 <0> -0.1503 34 C27 1.3917 -1.5103 3.2454 C.3 1 <0> -0.1533 35 H7 0.6907 -0.6557 -1.7690 H 1 <0> 0.0554 36 H8 0.1568 1.0400 -1.8570 H 1 <0> 0.0567 37 H9 1.7329 0.6396 -1.1333 H 1 <0> 0.0508 38 H10 -1.2733 -1.4976 -0.2645 H 1 <0> 0.0728 39 H11 -1.9315 -0.2826 0.8575 H 1 <0> 0.0735 40 H12 -2.1595 1.3247 -1.0169 H 1 <0> 0.0581 41 H13 -1.5013 0.1097 -2.1388 H 1 <0> 0.0684 42 H14 -3.3844 -1.4100 -1.5978 H 1 <0> 0.0599 43 H15 -4.0426 -0.1951 -0.4759 H 1 <0> 0.0590 44 H16 -4.1921 1.4229 -2.3921 H 1 <0> 0.0672 45 H17 -2.4244 0.3983 -3.7972 H 1 <0> 0.0561 46 H18 -3.4422 -1.0440 -4.0258 H 1 <0> 0.0531 47 H19 -3.9584 0.5241 -4.6913 H 1 <0> 0.0517 48 H20 -6.1473 0.0555 -1.7168 H 1 <0> 0.0531 49 H21 -6.1325 0.3239 -3.4764 H 1 <0> 0.0531 50 H22 -5.6162 -1.2442 -2.8109 H 1 <0> 0.0535 51 H23 0.4835 -2.1959 -0.5835 H 1 <0> 0.0692 52 H24 1.9042 -2.5835 0.4301 H 1 <0> 0.0598 53 H25 -0.6764 -3.6745 0.7741 H 1 <0> 0.0571 54 H26 0.5650 -3.6390 2.0540 H 1 <0> 0.0703 55 H27 0.5183 0.9323 3.4218 H 1 <0> 0.0563 56 H28 -0.9034 0.8857 2.3767 H 1 <0> 0.0620 57 H29 -0.8179 0.4743 5.1539 H 1 <0> 0.0618 58 H30 -2.2078 0.2965 4.0753 H 1 <0> 0.0576 59 H31 -2.4481 -3.9253 2.3979 H 1 <0> 0.1041 60 H32 -4.0512 -4.2801 4.2115 H 1 <0> 0.0662 61 H33 -2.5491 -4.5151 5.1278 H 1 <0> 0.0766 62 H34 -1.5560 -0.1232 6.8870 H 1 <0> 0.0669 63 H35 -3.0042 0.1181 5.8837 H 1 <0> 0.0657 64 H36 -2.8429 -1.5151 8.4617 H 1 <0> 0.0729 65 H37 -3.6353 0.0478 8.2377 H 1 <0> 0.0589 66 H38 -5.2625 -3.3145 6.1697 H 1 <0> 0.0658 67 H39 -3.8392 -3.5846 7.1860 H 1 <0> 0.0735 68 H40 -5.7034 -1.1481 8.9718 H 1 <0> 0.3772 69 H41 -0.4601 -2.2914 7.0247 H 1 <0> 0.0529 70 H42 -1.9824 -3.0440 7.5580 H 1 <0> 0.0597 71 H43 -1.1078 -3.7026 6.1546 H 1 <0> 0.0572 72 H44 2.3072 -0.9393 3.0904 H 1 <0> 0.0509 73 H45 1.1119 -1.4695 4.2981 H 1 <0> 0.0578 74 H46 1.5566 -2.5475 2.9533 H 1 <0> 0.0609 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 59 1 52 23 24 1 53 23 60 1 54 23 61 1 55 24 25 1 56 24 31 1 57 24 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC04513824 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3543 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5976 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5053 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1062 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3160 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5560 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4629 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2734 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4688 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3048 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1418 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0402 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0956 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0456 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0909 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0762 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0982 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3217 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1330 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7491 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.3048 22 O3 2.5419 -8.8256 1.6617 O.2 1 <0> -1.1223 23 N5 4.5746 -8.7361 0.0412 N.pl3 1 <0> -1.3104 24 O4 4.6569 -7.6742 2.4143 O.3 1 <0> -1.1010 25 O5 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5361 26 O6 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5393 27 N6 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8216 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2005 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2185 30 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0827 31 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0558 32 H9 5.3083 -9.3222 0.2842 H 1 <0> 0.3942 33 H10 4.3395 -8.6146 -0.8920 H 1 <0> 0.3712 34 H11 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3812 35 H12 0.5081 -2.6999 -3.3052 H 1 <0> 0.3838 36 H13 3.3774 3.1975 -0.0138 H 1 <0> 0.4073 37 H14 4.3085 1.7992 -0.0299 H 1 <0> 0.4183 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC00967801 29 29 0 0 0 SMALL USER_CHARGES (1S,2S,5S)-5-isopropenyl-2-methyl-cyclohexan-1-ol @ATOM 1 C1 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1452 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0843 3 H1 -0.7436 2.6691 1.2728 H 1 <0> 0.0761 4 C3 0.0111 1.0724 2.5063 C.3 1 <0> -0.1143 5 C4 1.4465 1.6020 2.4955 C.3 1 <0> -0.1144 6 C5 2.1627 1.1086 1.2367 C.3 1 <0> -0.0495 7 H2 2.1775 0.0187 1.2307 H 1 <0> 0.0751 8 C6 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1435 9 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1096 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0536 11 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5654 12 C8 3.5765 1.6302 1.2260 C.2 1 <0> -0.1202 13 C9 4.5836 0.7925 1.2119 C.2 1 <0> -0.1963 14 C10 3.8317 3.1154 1.2315 C.3 1 <0> -0.1214 15 H4 -2.1494 -0.0402 1.2717 H 1 <0> 0.0516 16 H5 -2.6744 1.4012 2.1745 H 1 <0> 0.0539 17 H6 -2.6914 1.4107 0.3946 H 1 <0> 0.0632 18 H7 0.0259 -0.0175 2.5003 H 1 <0> 0.0644 19 H8 -0.4990 1.4239 3.4031 H 1 <0> 0.0709 20 H9 1.9737 1.2409 3.3785 H 1 <0> 0.0662 21 H10 1.4318 2.6919 2.5015 H 1 <0> 0.0666 22 H11 1.9329 1.2639 -0.8996 H 1 <0> 0.0648 23 H12 1.4079 2.7053 0.0031 H 1 <0> 0.0734 24 H13 -0.3044 1.2838 -1.9862 H 1 <0> 0.3771 25 H14 5.5968 1.1664 1.2042 H 1 <0> 0.0979 26 H15 4.4007 -0.2718 1.2079 H 1 <0> 0.0961 27 H16 3.3954 3.5557 2.1281 H 1 <0> 0.0667 28 H17 4.9060 3.2995 1.2222 H 1 <0> 0.0611 29 H18 3.3784 3.5653 0.3482 H 1 <0> 0.0659 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 10 1 21 9 11 1 22 11 24 1 23 12 13 2 24 12 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE ZINC03869599 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2107 1.3763 0.1714 C.3 1 <0> -0.1559 2 C2 0.0081 -0.1299 -0.0054 C.3 1 <0> -0.0867 3 H1 -1.0577 -0.3577 0.0126 H 1 <0> 0.0781 4 C3 0.7084 -0.8757 1.1322 C.3 1 <0> -0.1164 5 C4 0.0330 -0.5297 2.4608 C.3 1 <0> -0.1222 6 C5 0.7333 -1.2755 3.5984 C.3 1 <0> -0.1150 7 C6 0.0579 -0.9295 4.9269 C.3 1 <0> -0.0982 8 C7 -1.3785 -1.4565 4.9213 C.3 1 <0> -0.1494 9 C8 0.8335 -1.5753 6.0768 C.3 1 <0> -0.1490 10 C9 0.5994 -0.5691 -1.3413 C.3 1 <0> -0.0773 11 H2 1.6472 -0.3083 -1.4191 H 1 <0> 0.0707 12 C10 0.3880 -2.0923 -1.5586 C.3 1 <0> -0.1201 13 C11 -0.2028 -2.2521 -2.9920 C.3 1 <0> -0.1131 14 C12 0.1724 -0.9109 -3.6395 C.3 1 <0> -0.0523 15 H3 1.2622 -0.8949 -3.8279 H 1 <0> 0.0795 16 C13 -0.1906 0.0710 -2.4997 C.3 1 <0> -0.0503 17 C14 0.1702 1.4771 -2.8678 C.3 1 <0> -0.1043 18 C15 -0.3030 1.8687 -4.2704 C.3 1 <0> -0.1051 19 C16 -1.1925 0.8286 -4.9284 C.3 1 <0> -0.0439 20 H4 -2.1193 0.7776 -4.3462 H 1 <0> 0.0829 21 C17 -0.5628 -0.5329 -4.8866 C.2 1 <0> -0.0894 22 C18 -0.6169 -1.3881 -5.8702 C.2 1 <0> -0.1647 23 C19 -1.2793 -1.0391 -7.1778 C.3 1 <0> -0.0823 24 C20 -1.0324 0.4537 -7.4148 C.3 1 <0> -0.0656 25 H5 0.0538 0.6336 -7.3899 H 1 <0> 0.0693 26 C21 -1.6810 1.2607 -6.3002 C.3 1 <0> -0.0441 27 C22 -1.4218 2.7512 -6.5207 C.3 1 <0> -0.1048 28 C23 -1.9284 3.1905 -7.8935 C.3 1 <0> -0.1520 29 C24 -1.2690 2.3642 -8.9962 C.3 1 <0> 0.1058 30 H6 -0.1899 2.5265 -8.9764 H 1 <0> 0.0519 31 C25 -1.5595 0.8775 -8.7813 C.3 1 <0> -0.1066 32 O1 -1.7825 2.7689 -10.2679 O.3 1 <0> -0.5698 33 C26 -3.1979 1.0357 -6.3162 C.3 1 <0> -0.1507 34 C27 -1.6625 -0.0226 -2.1000 C.3 1 <0> -0.1532 35 H7 1.2542 1.6273 -0.0187 H 1 <0> 0.0518 36 H8 -0.4262 1.9135 -0.5313 H 1 <0> 0.0611 37 H9 -0.0517 1.6610 1.1904 H 1 <0> 0.0545 38 H10 0.6401 -1.9497 0.9588 H 1 <0> 0.0619 39 H11 1.7567 -0.5796 1.1696 H 1 <0> 0.0581 40 H12 0.1012 0.5442 2.6342 H 1 <0> 0.0625 41 H13 -1.0154 -0.8258 2.4233 H 1 <0> 0.0620 42 H14 0.6650 -2.3495 3.4250 H 1 <0> 0.0600 43 H15 1.7816 -0.9795 3.6358 H 1 <0> 0.0595 44 H16 0.0474 0.1525 5.0582 H 1 <0> 0.0675 45 H17 -1.9311 -0.9964 4.1021 H 1 <0> 0.0563 46 H18 -1.3681 -2.5385 4.7900 H 1 <0> 0.0531 47 H19 -1.8597 -1.2100 5.8677 H 1 <0> 0.0520 48 H20 1.8568 -1.1999 6.0808 H 1 <0> 0.0532 49 H21 0.3523 -1.3288 7.0233 H 1 <0> 0.0534 50 H22 0.8440 -2.6573 5.9455 H 1 <0> 0.0535 51 H23 1.3396 -2.6161 -1.4892 H 1 <0> 0.0615 52 H24 -0.3127 -2.4804 -0.8220 H 1 <0> 0.0658 53 H25 0.2996 -3.0743 -3.5104 H 1 <0> 0.0584 54 H26 -1.2707 -2.4187 -2.9720 H 1 <0> 0.0721 55 H27 -0.2706 2.1686 -2.1367 H 1 <0> 0.0662 56 H28 1.2614 1.5975 -2.8119 H 1 <0> 0.0572 57 H29 -0.8494 2.8179 -4.2024 H 1 <0> 0.0633 58 H30 0.5757 2.0405 -4.9045 H 1 <0> 0.0571 59 H31 -0.1762 -2.3636 -5.7411 H 1 <0> 0.1056 60 H32 -0.8083 -1.6149 -7.9821 H 1 <0> 0.0674 61 H33 -2.3358 -1.2735 -7.1458 H 1 <0> 0.0778 62 H34 -1.9415 3.3245 -5.7485 H 1 <0> 0.0672 63 H35 -0.3511 2.9498 -6.4522 H 1 <0> 0.0659 64 H36 -3.0100 3.0948 -7.9540 H 1 <0> 0.0730 65 H37 -1.6711 4.2466 -8.0420 H 1 <0> 0.0596 66 H38 -1.0424 0.3032 -9.5587 H 1 <0> 0.0665 67 H39 -2.6255 0.6911 -8.8673 H 1 <0> 0.0737 68 H40 -1.6260 3.7000 -10.4770 H 1 <0> 0.3773 69 H41 -3.6622 1.6338 -5.5321 H 1 <0> 0.0535 70 H42 -3.5990 1.3324 -7.2853 H 1 <0> 0.0599 71 H43 -3.4106 -0.0192 -6.1425 H 1 <0> 0.0573 72 H44 -1.8499 0.6309 -1.2480 H 1 <0> 0.0603 73 H45 -2.2870 0.2855 -2.9386 H 1 <0> 0.0584 74 H46 -1.9005 -1.0510 -1.8284 H 1 <0> 0.0588 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 59 1 52 23 24 1 53 23 60 1 54 23 61 1 55 24 25 1 56 24 31 1 57 24 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC00967805 29 29 0 0 0 SMALL USER_CHARGES (1S,2R,5S)-5-isopropenyl-2-methyl-cyclohexan-1-ol @ATOM 1 C1 -2.1673 -0.4668 -1.2291 C.3 1 <0> -0.1469 2 C2 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.0847 3 H1 -2.7153 1.4241 -2.1037 H 1 <0> 0.0753 4 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1145 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1158 6 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0495 7 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0745 8 C6 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1449 9 C7 -2.9042 1.5565 0.0381 C.3 1 <0> 0.1093 10 H3 -2.9190 2.6464 0.0441 H 1 <0> 0.0529 11 O1 -4.2449 1.0619 0.0483 O.3 1 <0> -0.5655 12 C8 0.0000 1.0800 2.4877 C.2 1 <0> -0.1184 13 C9 0.4945 1.9334 3.3499 C.2 1 <0> -0.1984 14 C10 0.1601 -0.4009 2.7167 C.3 1 <0> -0.1217 15 H4 -1.6401 -0.8278 -0.3460 H 1 <0> 0.0580 16 H5 -3.1899 -0.8440 -1.2213 H 1 <0> 0.0617 17 H6 -1.6571 -0.8183 -2.1259 H 1 <0> 0.0523 18 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0637 19 H8 -0.2425 1.2411 -2.1283 H 1 <0> 0.0709 20 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0704 21 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0650 22 H11 -2.6744 1.4012 2.1745 H 1 <0> 0.0635 23 H12 -2.1494 -0.0402 1.2717 H 1 <0> 0.0775 24 H13 -4.7594 1.3360 0.8198 H 1 <0> 0.3771 25 H14 1.0168 1.5756 4.2249 H 1 <0> 0.0976 26 H15 0.3798 2.9946 3.1858 H 1 <0> 0.0965 27 H16 -0.3123 -0.9478 1.9007 H 1 <0> 0.0623 28 H17 1.2205 -0.6500 2.7553 H 1 <0> 0.0662 29 H18 -0.3123 -0.6758 3.6598 H 1 <0> 0.0656 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 10 1 21 9 11 1 22 11 24 1 23 12 13 2 24 12 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE ZINC12494068 67 70 0 0 0 SMALL USER_CHARGES methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1617 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0836 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0789 4 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1071 5 C4 -0.1114 0.9981 -2.4870 C.3 1 <0> -0.1152 6 C5 -0.8403 1.4973 -3.7079 C.2 1 <0> 0.4570 7 O1 -1.7766 2.2513 -3.5863 O.2 1 <0> -0.5066 8 O2 -0.4493 1.1044 -4.9304 O.3 1 <0> -0.3625 9 C6 -1.1974 1.6250 -6.0607 C.3 1 <0> 0.0346 10 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0706 11 H2 -0.7618 2.6687 1.2795 H 1 <0> 0.0732 12 C8 -2.1634 0.9980 1.3311 C.3 1 <0> -0.1207 13 C9 -2.2595 0.2220 2.6754 C.3 1 <0> -0.1144 14 C10 -1.1830 0.8918 3.5366 C.3 1 <0> -0.0752 15 H3 -1.5165 1.8643 3.8986 H 1 <0> 0.0765 16 C11 -0.0246 1.0574 2.5141 C.3 1 <0> -0.0563 17 C12 1.0205 1.9603 3.1360 C.3 1 <0> -0.1090 18 C13 1.5806 1.2382 4.3756 C.3 1 <0> -0.1176 19 C14 0.4650 0.8994 5.3546 C.3 1 <0> -0.0694 20 H4 0.0233 1.8285 5.7152 H 1 <0> 0.0754 21 C15 -0.6353 0.0615 4.6793 C.3 1 <0> -0.1187 22 H5 -0.2744 -0.8000 4.3222 H 1 <0> 0.1065 23 C16 -1.6920 -0.2388 5.7150 C.2 1 <0> 0.3584 24 O3 -2.8559 0.0089 5.5089 O.2 1 <0> -0.4418 25 C17 -1.2438 -0.8613 7.0209 C.3 1 <0> -0.1617 26 C18 -0.0977 -0.0268 7.6013 C.3 1 <0> -0.0638 27 H6 0.3016 -0.5223 8.4863 H 1 <0> 0.0929 28 C19 0.9941 0.1144 6.5514 C.3 1 <0> -0.0601 29 C20 2.1908 0.8868 7.1622 C.3 1 <0> -0.1047 30 C21 1.7482 2.3059 7.5340 C.3 1 <0> -0.1650 31 C22 0.5377 2.2114 8.4360 C.2 1 <0> 0.3622 32 O4 0.5028 2.8011 9.4893 O.2 1 <0> -0.4512 33 C23 -0.6279 1.3590 7.9856 C.3 1 <0> -0.1663 34 C24 1.4412 -1.2745 6.0909 C.3 1 <0> -0.1486 35 C25 0.5883 -0.3138 2.2227 C.3 1 <0> -0.1616 36 H7 1.9499 1.2543 0.8802 H 1 <0> 0.0694 37 H8 1.9329 1.2639 -0.8996 H 1 <0> 0.0543 38 H9 1.4079 2.7053 0.0031 H 1 <0> 0.0555 39 H10 -1.7985 1.2898 -1.1795 H 1 <0> 0.0747 40 H11 -0.6910 2.6801 -1.2722 H 1 <0> 0.0714 41 H12 0.9344 1.3010 -2.5390 H 1 <0> 0.1071 42 H13 -0.1731 -0.0894 -2.4463 H 1 <0> 0.1049 43 H14 -2.2412 1.3227 -5.9758 H 1 <0> 0.0631 44 H15 -1.1337 2.7131 -6.0685 H 1 <0> 0.0631 45 H16 -0.7789 1.2299 -6.9864 H 1 <0> 0.1021 46 H17 -2.8955 1.8053 1.3103 H 1 <0> 0.0633 47 H18 -2.3300 0.3196 0.4944 H 1 <0> 0.0660 48 H19 -2.0342 -0.8343 2.5289 H 1 <0> 0.0631 49 H20 -3.2449 0.3459 3.1247 H 1 <0> 0.0724 50 H21 1.8226 2.1445 2.4214 H 1 <0> 0.0728 51 H22 0.5644 2.9051 3.4317 H 1 <0> 0.0630 52 H23 2.0742 0.3183 4.0622 H 1 <0> 0.0748 53 H24 2.3063 1.8843 4.8695 H 1 <0> 0.0700 54 H25 -2.0104 -0.8774 7.6629 H 1 <0> 0.0824 55 H26 -0.8990 -1.8795 6.8404 H 1 <0> 0.1056 56 H27 3.0025 0.9375 6.4365 H 1 <0> 0.0843 57 H28 2.5347 0.3672 8.0566 H 1 <0> 0.0716 58 H29 1.5169 2.8115 6.7028 H 1 <0> 0.0925 59 H30 2.5553 2.8190 8.0569 H 1 <0> 0.0913 60 H31 -1.0714 1.7777 7.1932 H 1 <0> 0.0894 61 H32 -1.3499 1.2629 8.7965 H 1 <0> 0.0935 62 H33 2.2292 -1.1737 5.3446 H 1 <0> 0.0652 63 H34 1.8194 -1.8362 6.9451 H 1 <0> 0.0614 64 H35 0.5934 -1.8031 5.6550 H 1 <0> 0.0627 65 H36 1.3285 -0.2195 1.4282 H 1 <0> 0.0677 66 H37 1.0688 -0.6959 3.1234 H 1 <0> 0.0615 67 H38 -0.1957 -1.0030 1.9089 H 1 <0> 0.0571 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 43 1 18 9 44 1 19 9 45 1 20 10 11 1 21 10 16 1 22 10 12 1 23 12 13 1 24 12 46 1 25 12 47 1 26 13 14 1 27 13 48 1 28 13 49 1 29 14 15 1 30 14 21 1 31 14 16 1 32 16 17 1 33 16 35 1 34 17 18 1 35 17 50 1 36 17 51 1 37 18 19 1 38 18 52 1 39 18 53 1 40 19 20 1 41 19 28 1 42 19 21 1 43 21 22 1 44 21 23 1 45 23 24 2 46 23 25 1 47 25 26 1 48 25 54 1 49 25 55 1 50 26 27 1 51 26 33 1 52 26 28 1 53 28 29 1 54 28 34 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 58 1 60 30 59 1 61 31 32 2 62 31 33 1 63 33 60 1 64 33 61 1 65 34 62 1 66 34 63 1 67 34 64 1 68 35 65 1 69 35 66 1 70 35 67 1 @MOLECULE ZINC12362022 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3525 0.3513 -0.7447 C.2 1 <0> -0.2467 2 C2 -1.0920 -0.4417 0.0471 C.2 1 <0> -0.0859 3 C3 -0.7739 -1.8772 0.1566 C.2 1 <0> 0.5236 4 O1 -0.0511 -2.2762 1.0586 O.co2 1 <0> -0.6842 5 O2 -1.2330 -2.6688 -0.6546 O.co2 1 <0> -0.6883 6 C4 0.8247 -0.1992 -1.4503 C.2 1 <0> 0.5369 7 O3 1.1820 -1.3408 -1.2368 O.2 1 <0> -0.5020 8 N1 1.5014 0.5653 -2.3301 N.am 1 <0> -0.8676 9 H1 -0.6201 1.3901 -0.8699 H 1 <0> 0.1122 10 H2 -1.9199 -0.0281 0.6038 H 1 <0> 0.1166 11 H3 1.2162 1.4766 -2.5005 H 1 <0> 0.3925 12 H4 2.2736 0.2042 -2.7929 H 1 <0> 0.3930 @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 5 1 8 6 7 2 9 6 8 am 10 8 11 1 11 8 12 1 @MOLECULE ZINC00967812 29 29 0 0 0 SMALL USER_CHARGES (1S,2S,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol @ATOM 1 C1 -2.1435 -0.4802 1.2693 C.3 1 <0> -0.1519 2 C2 -2.1642 1.0497 1.2777 C.3 1 <0> -0.0847 3 H1 -2.6744 1.4012 2.1745 H 1 <0> 0.0751 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1116 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1126 6 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0461 7 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0800 8 C6 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.1456 9 C7 -2.9042 1.5565 0.0381 C.3 1 <0> 0.1089 10 H3 -3.9268 1.1792 0.0459 H 1 <0> 0.0539 11 O1 -2.9236 2.9853 0.0460 O.3 1 <0> -0.5638 12 C8 -0.0473 1.1066 -2.4714 C.2 1 <0> -0.1216 13 C9 0.4307 1.9692 -3.3337 C.2 1 <0> -0.1974 14 C10 0.1082 -0.3717 -2.7193 C.3 1 <0> -0.1212 15 H4 -1.6333 -0.8317 0.3725 H 1 <0> 0.0630 16 H5 -1.6163 -0.8413 2.1523 H 1 <0> 0.0609 17 H6 -3.1661 -0.8575 1.2770 H 1 <0> 0.0551 18 H7 -0.2017 1.2182 2.1499 H 1 <0> 0.0615 19 H8 -0.7436 2.6691 1.2728 H 1 <0> 0.0705 20 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0656 21 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0617 22 H11 -2.7153 1.4241 -2.1037 H 1 <0> 0.0636 23 H12 -2.1733 -0.0268 -1.2266 H 1 <0> 0.0766 24 H13 -3.3779 3.3767 -0.7126 H 1 <0> 0.3762 25 H14 0.9362 1.6209 -4.2222 H 1 <0> 0.0965 26 H15 0.3193 3.0287 -3.1560 H 1 <0> 0.0961 27 H16 -0.8763 -0.8359 -2.7774 H 1 <0> 0.0647 28 H17 0.6399 -0.5287 -3.6578 H 1 <0> 0.0605 29 H18 0.6734 -0.8196 -1.9021 H 1 <0> 0.0662 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 10 1 21 9 11 1 22 11 24 1 23 12 13 2 24 12 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE ZINC03869600 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4969 1.4934 0.2419 C.3 1 <0> -0.1513 2 C2 -0.0491 0.0355 0.1191 C.3 1 <0> -0.0873 3 H1 -0.9236 -0.6151 0.1268 H 1 <0> 0.0783 4 C3 0.7162 -0.1542 -1.1921 C.3 1 <0> -0.1241 5 C4 -0.1967 0.1917 -2.3701 C.3 1 <0> -0.1229 6 C5 0.5686 0.0020 -3.6813 C.3 1 <0> -0.1144 7 C6 -0.3444 0.3479 -4.8593 C.3 1 <0> -0.0980 8 C7 -0.6997 1.8352 -4.8096 C.3 1 <0> -0.1493 9 C8 0.3783 0.0397 -6.1722 C.3 1 <0> -0.1489 10 C9 0.8583 -0.3184 1.2933 C.3 1 <0> -0.0774 11 H2 1.7736 0.2594 1.2787 H 1 <0> 0.0707 12 C10 0.1066 -0.1351 2.6399 C.3 1 <0> -0.1199 13 C11 0.3444 -1.4419 3.4554 C.3 1 <0> -0.1131 14 C12 1.5738 -2.0344 2.7508 C.3 1 <0> -0.0523 15 H3 2.4620 -1.4262 3.0049 H 1 <0> 0.0795 16 C13 1.1850 -1.8244 1.2675 C.3 1 <0> -0.0505 17 C14 2.2905 -2.2606 0.3563 C.3 1 <0> -0.1048 18 C15 2.8547 -3.6377 0.7162 C.3 1 <0> -0.1050 19 C16 2.0676 -4.3576 1.7972 C.3 1 <0> -0.0439 20 H4 1.0777 -4.5819 1.3844 H 1 <0> 0.0830 21 C17 1.8631 -3.4814 2.9982 C.2 1 <0> -0.0894 22 C18 1.9308 -3.9092 4.2287 C.2 1 <0> -0.1647 23 C19 2.2900 -5.3382 4.5439 C.3 1 <0> -0.0823 24 C20 3.2867 -5.7909 3.4729 C.3 1 <0> -0.0657 25 H5 4.1391 -5.0936 3.4758 H 1 <0> 0.0693 26 C21 2.6238 -5.7372 2.1047 C.3 1 <0> -0.0438 27 C22 3.6198 -6.1698 1.0285 C.3 1 <0> -0.1048 28 C23 4.1668 -7.5646 1.3279 C.3 1 <0> -0.1521 29 C24 4.8224 -7.5971 2.7073 C.3 1 <0> 0.1059 30 H6 5.6641 -6.9025 2.7263 H 1 <0> 0.0519 31 C25 3.8086 -7.1905 3.7786 C.3 1 <0> -0.1066 32 O1 5.2963 -8.9184 2.9796 O.3 1 <0> -0.5698 33 C26 1.4360 -6.7066 2.0689 C.3 1 <0> -0.1508 34 C27 -0.1229 -2.5269 0.9055 C.3 1 <0> -0.1530 35 H7 0.3776 2.1439 0.2342 H 1 <0> 0.0511 36 H8 -1.1452 1.7462 -0.5971 H 1 <0> 0.0548 37 H9 -1.0421 1.6285 1.1760 H 1 <0> 0.0532 38 H10 1.5871 0.5013 -1.2026 H 1 <0> 0.0580 39 H11 1.0410 -1.1913 -1.2764 H 1 <0> 0.0738 40 H12 -1.0675 -0.4638 -2.3596 H 1 <0> 0.0578 41 H13 -0.5215 1.2287 -2.2858 H 1 <0> 0.0659 42 H14 1.4394 0.6574 -3.6918 H 1 <0> 0.0599 43 H15 0.8934 -1.0351 -3.7656 H 1 <0> 0.0591 44 H16 -1.2565 -0.2458 -4.7987 H 1 <0> 0.0674 45 H17 -1.2145 2.0547 -3.8743 H 1 <0> 0.0561 46 H18 0.2125 2.4289 -4.8703 H 1 <0> 0.0531 47 H19 -1.3501 2.0816 -5.6489 H 1 <0> 0.0519 48 H20 0.6315 -1.0199 -6.2076 H 1 <0> 0.0531 49 H21 -0.2721 0.2862 -7.0115 H 1 <0> 0.0533 50 H22 1.2904 0.6334 -6.2329 H 1 <0> 0.0534 51 H23 0.5107 0.7185 3.1812 H 1 <0> 0.0615 52 H24 -0.9575 0.0012 2.4576 H 1 <0> 0.0656 53 H25 0.5884 -1.1925 4.4924 H 1 <0> 0.0585 54 H26 -0.5117 -2.1009 3.4200 H 1 <0> 0.0721 55 H27 1.9204 -2.2859 -0.6778 H 1 <0> 0.0677 56 H28 3.1028 -1.5208 0.3925 H 1 <0> 0.0576 57 H29 2.8700 -4.2567 -0.1898 H 1 <0> 0.0634 58 H30 3.8931 -3.5181 1.0496 H 1 <0> 0.0572 59 H31 1.7257 -3.2224 5.0342 H 1 <0> 0.1056 60 H32 2.7736 -5.3769 5.5263 H 1 <0> 0.0673 61 H33 1.4043 -5.9605 4.5601 H 1 <0> 0.0778 62 H34 3.1166 -6.1848 0.0582 H 1 <0> 0.0671 63 H35 4.4473 -5.4597 0.9900 H 1 <0> 0.0659 64 H36 3.3754 -8.3086 1.2752 H 1 <0> 0.0729 65 H37 4.9215 -7.8161 0.5723 H 1 <0> 0.0595 66 H38 4.3121 -7.1805 4.7522 H 1 <0> 0.0665 67 H39 2.9991 -7.9128 3.8171 H 1 <0> 0.0737 68 H40 5.9513 -9.2400 2.3451 H 1 <0> 0.3773 69 H41 0.9781 -6.6837 1.0800 H 1 <0> 0.0535 70 H42 1.7846 -7.7165 2.2846 H 1 <0> 0.0599 71 H43 0.7010 -6.4084 2.8165 H 1 <0> 0.0573 72 H44 -0.3891 -2.2907 -0.1247 H 1 <0> 0.0606 73 H45 0.0023 -3.6046 1.0105 H 1 <0> 0.0584 74 H46 -0.9149 -2.1864 1.5726 H 1 <0> 0.0586 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 59 1 52 23 24 1 53 23 60 1 54 23 61 1 55 24 25 1 56 24 31 1 57 24 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC00967813 27 27 0 0 0 SMALL USER_CHARGES (2S,5R)-5-isopropenyl-2-methyl-cyclohexan-1-one @ATOM 1 C1 -0.7277 2.0059 1.2715 C.3 1 <0> -0.1459 2 C2 -0.0184 1.5085 0.0103 C.3 1 <0> -0.1323 3 H1 -0.5012 1.8449 -0.7983 H 1 <0> 0.0859 4 C3 1.4276 2.0153 -0.0007 C.3 1 <0> -0.1131 5 C4 2.1946 1.3890 1.1650 C.3 1 <0> -0.1201 6 C5 2.2679 -0.1279 0.9822 C.3 1 <0> -0.0465 7 H2 2.7239 -0.3563 0.0189 H 1 <0> 0.0802 8 C6 0.8535 -0.7154 1.0303 C.3 1 <0> -0.1541 9 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3643 10 O1 -0.6444 -0.6277 -0.8051 O.2 1 <0> -0.4529 11 C8 3.0991 -0.7277 2.0869 C.2 1 <0> -0.1237 12 C9 4.1850 -1.4010 1.7978 C.2 1 <0> -0.1890 13 C10 2.6811 -0.5529 3.5242 C.3 1 <0> -0.1228 14 H3 -0.1966 1.6462 2.1528 H 1 <0> 0.0659 15 H4 -0.7410 3.0958 1.2749 H 1 <0> 0.0705 16 H5 -1.7507 1.6299 1.2852 H 1 <0> 0.0598 17 H6 1.9034 1.7362 -0.9408 H 1 <0> 0.0686 18 H7 1.4332 3.1005 0.1016 H 1 <0> 0.0792 19 H8 1.6824 1.6169 2.0998 H 1 <0> 0.0751 20 H9 3.2039 1.7993 1.1968 H 1 <0> 0.0739 21 H10 0.4689 -0.5841 1.9440 H 1 <0> 0.0924 22 H11 0.8914 -1.7803 0.8008 H 1 <0> 0.0888 23 H12 4.7807 -1.8309 2.5895 H 1 <0> 0.1001 24 H13 4.4845 -1.5263 0.7677 H 1 <0> 0.0978 25 H14 2.0290 -1.3763 3.8156 H 1 <0> 0.0677 26 H15 3.5654 -0.5467 4.1615 H 1 <0> 0.0650 27 H16 2.1467 0.3906 3.6350 H 1 <0> 0.0651 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 2 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC03078958 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1677 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1273 3 N1 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.6805 4 C3 -1.6061 -1.8712 0.0073 C.ar 1 <0> 0.6421 5 N2 -2.8525 -2.3319 0.0112 N.ar 1 <0> -0.6527 6 C4 -3.0734 -3.6419 0.0058 C.ar 1 <0> 0.6444 7 N3 -2.0465 -4.4885 -0.0034 N.ar 1 <0> -0.6228 8 C5 -0.8069 -4.0268 -0.0072 C.ar 1 <0> 0.4758 9 N4 -0.5836 -2.7226 -0.0070 N.ar 1 <0> -0.6246 10 Cl1 0.5299 -5.1344 -0.0187 Cl 1 <0> 0.0378 11 N5 -4.3663 -4.1243 0.0103 N.pl3 1 <0> -0.6754 12 C6 -4.6091 -5.5691 0.0044 C.3 1 <0> 0.1480 13 C7 -5.9796 -5.8585 0.6198 C.3 1 <0> -0.1627 14 C8 -4.5772 -6.0857 -1.4354 C.3 1 <0> -0.1638 15 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0800 16 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 17 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0633 18 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0728 19 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0729 20 H6 -2.1181 0.1091 0.0229 H 1 <0> 0.4183 21 H7 -5.1144 -3.5069 0.0174 H 1 <0> 0.4169 22 H8 -3.8360 -6.0698 0.5872 H 1 <0> 0.0965 23 H9 -6.7527 -5.3577 0.0370 H 1 <0> 0.0625 24 H10 -6.1602 -6.9334 0.6154 H 1 <0> 0.0785 25 H11 -6.0023 -5.4904 1.6456 H 1 <0> 0.0630 26 H12 -4.7579 -7.1606 -1.4398 H 1 <0> 0.0698 27 H13 -5.3503 -5.5850 -2.0183 H 1 <0> 0.0558 28 H14 -3.6008 -5.8795 -1.8739 H 1 <0> 0.0611 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 6 7 ar 14 6 11 1 15 7 8 ar 16 8 9 ar 17 8 10 1 18 11 12 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE ZINC03861744 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3276 1.3770 -0.0129 C.2 1 <0> -0.3302 2 C2 1.1503 2.0458 0.0021 C.2 1 <0> 0.2121 3 N1 -0.0162 1.3414 0.0094 N.am 1 <0> -0.5181 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6432 5 O1 -1.0518 -0.6184 0.0088 O.2 1 <0> -0.4942 6 N2 1.1519 -0.6761 -0.0131 N.2 1 <0> -0.5682 7 C4 2.3122 -0.0330 -0.0207 C.2 1 <0> 0.4568 8 N3 3.4935 -0.7376 -0.0368 N.pl3 1 <0> -0.7595 9 C5 -1.2968 2.0528 0.0193 C.3 1 <0> 0.2887 10 H1 -1.1326 3.1274 0.0993 H 1 <0> 0.1158 11 C6 -2.1049 1.7233 -1.2553 C.3 1 <0> 0.0380 12 H2 -1.7950 0.7624 -1.6663 H 1 <0> 0.0894 13 C7 -3.5686 1.6557 -0.7650 C.3 1 <0> 0.0502 14 H3 -3.9823 0.6614 -0.9335 H 1 <0> 0.0909 15 C8 -3.4717 1.9524 0.7480 C.3 1 <0> 0.0929 16 H4 -3.6432 3.0114 0.9404 H 1 <0> 0.0919 17 O2 -2.1218 1.5877 1.1098 O.3 1 <0> -0.3201 18 C9 -4.4793 1.1011 1.5232 C.3 1 <0> 0.1405 19 O3 -4.4031 1.4213 2.9138 O.3 1 <0> -0.7526 20 P1 -5.3249 0.7141 4.0283 P.3 1 <0> 2.1335 21 O4 -6.7499 0.8649 3.6580 O.2 1 <0> -1.1659 22 O5 -4.3623 2.6473 -1.4198 O.3 1 <0> -0.5365 23 O6 -1.9500 2.7587 -2.2280 O.3 1 <0> -0.5478 24 H5 3.2640 1.9151 -0.0193 H 1 <0> 0.1539 25 H6 1.1360 3.1257 0.0077 H 1 <0> 0.1745 26 H7 3.5464 -1.3182 0.7756 H 1 <0> 0.3715 27 H8 4.3404 -0.2646 -0.0423 H 1 <0> 0.3741 28 H9 -5.4855 1.3063 1.1578 H 1 <0> 0.0571 29 H10 -4.2490 0.0454 1.3804 H 1 <0> 0.0475 30 H11 -4.4564 2.5097 -2.3723 H 1 <0> 0.3697 31 H12 -2.4366 2.6030 -3.0490 H 1 <0> 0.3791 32 O7 -4.9559 -0.8506 4.1158 O.3 1 <0> -1.1982 33 O8 -5.0657 1.4074 5.4580 O.3 1 <0> -1.1799 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 22 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 20 1 30 20 21 2 31 20 32 1 32 20 33 1 33 22 30 1 34 23 31 1 @MOLECULE ZINC00967816 27 27 0 0 0 SMALL USER_CHARGES (2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-one @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1439 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1339 3 H1 -0.9361 -0.3502 0.0091 H 1 <0> 0.0956 4 C3 0.7508 -0.5154 1.2373 C.3 1 <0> -0.1108 5 C4 0.8916 -2.0362 1.1528 C.3 1 <0> -0.1187 6 C5 1.7491 -2.4111 -0.0571 C.3 1 <0> -0.0467 7 H2 2.7151 -1.9111 0.0131 H 1 <0> 0.0805 8 C6 1.0380 -1.9711 -1.3411 C.3 1 <0> -0.1536 9 C7 0.7177 -0.4957 -1.2367 C.2 1 <0> 0.3610 10 O1 1.0286 0.2701 -2.1172 O.2 1 <0> -0.4492 11 C8 1.9560 -3.9036 -0.0834 C.2 1 <0> -0.1239 12 C9 3.1676 -4.3980 -0.0236 C.2 1 <0> -0.1893 13 C10 0.7691 -4.8273 -0.1783 C.3 1 <0> -0.1229 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0595 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0636 17 H6 1.7404 -0.0603 1.2768 H 1 <0> 0.0690 18 H7 0.1930 -0.2512 2.1357 H 1 <0> 0.0785 19 H8 1.3654 -2.4072 2.0616 H 1 <0> 0.0744 20 H9 -0.0958 -2.4863 1.0505 H 1 <0> 0.0722 21 H10 1.6346 -2.1373 -2.1262 H 1 <0> 0.0807 22 H11 0.1133 -2.5360 -1.4595 H 1 <0> 0.0997 23 H12 4.0183 -3.7361 0.0444 H 1 <0> 0.0977 24 H13 3.3159 -5.4676 -0.0425 H 1 <0> 0.1002 25 H14 0.5443 -5.0234 -1.2267 H 1 <0> 0.0677 26 H15 0.9980 -5.7661 0.3260 H 1 <0> 0.0649 27 H16 -0.0936 -4.3605 0.2971 H 1 <0> 0.0657 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 2 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC00967817 29 29 0 0 0 SMALL USER_CHARGES (1S,2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol @ATOM 1 C1 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1457 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0841 3 H1 -1.7753 1.2154 -1.2238 H 1 <0> 0.0783 4 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> -0.1117 5 C4 -1.4896 3.6159 0.0357 C.3 1 <0> -0.1116 6 C5 -0.7496 3.1091 1.2752 C.3 1 <0> -0.0468 7 H2 0.2730 3.4864 1.2675 H 1 <0> 0.0807 8 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1438 9 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1095 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0539 11 O1 1.3279 1.5804 -0.0021 O.3 1 <0> -0.5606 12 C8 -1.4550 3.5951 2.5151 C.2 1 <0> -0.1210 13 C9 -0.8204 4.3522 3.3755 C.2 1 <0> -0.1984 14 C10 -2.8903 3.2101 2.7652 C.3 1 <0> -0.1217 15 H4 -0.0218 0.0093 -2.4963 H 1 <0> 0.0514 16 H5 -0.5637 1.4603 -3.3734 H 1 <0> 0.0533 17 H6 0.9860 1.4765 -2.4981 H 1 <0> 0.0635 18 H7 0.2491 3.4998 -1.2308 H 1 <0> 0.0715 19 H8 -1.3006 3.4836 -2.1062 H 1 <0> 0.0613 20 H9 -1.5044 4.7058 0.0417 H 1 <0> 0.0630 21 H10 -2.5122 3.2386 0.0434 H 1 <0> 0.0621 22 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0725 23 H12 -0.2017 1.2182 2.1499 H 1 <0> 0.0646 24 H13 1.8571 1.2981 0.7564 H 1 <0> 0.3752 25 H14 0.2083 4.6280 3.1962 H 1 <0> 0.0963 26 H15 -1.3259 4.7005 4.2640 H 1 <0> 0.0964 27 H16 -2.9235 2.2796 3.3319 H 1 <0> 0.0658 28 H17 -3.3845 3.9988 3.3326 H 1 <0> 0.0622 29 H18 -3.4013 3.0735 1.8121 H 1 <0> 0.0641 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 10 1 21 9 11 1 22 11 24 1 23 12 13 2 24 12 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE ZINC04271989 18 18 0 0 0 SMALL USER_CHARGES (4-aminophenyl)methanol @ATOM 1 C1 -0.3585 2.7795 1.8175 C.ar 1 <0> -0.0499 2 C2 -1.0068 3.2305 2.9505 C.ar 1 <0> -0.2024 3 C3 -2.0132 2.4642 3.5244 C.ar 1 <0> 0.2213 4 C4 -2.3680 1.2488 2.9529 C.ar 1 <0> -0.2024 5 C5 -1.7196 0.8064 1.8166 C.ar 1 <0> -0.0499 6 C6 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.1554 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1231 8 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5705 9 N1 -2.6673 2.9148 4.6733 N.pl3 1 <0> -0.8779 10 H1 0.4273 3.3726 1.3735 H 1 <0> 0.1217 11 H2 -0.7285 4.1759 3.3924 H 1 <0> 0.1213 12 H3 -3.1498 0.6504 3.3968 H 1 <0> 0.1213 13 H4 -1.9952 -0.1382 1.3716 H 1 <0> 0.1217 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0511 15 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0511 16 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3783 17 H8 -3.3702 2.3790 5.0730 H 1 <0> 0.3988 18 H9 -2.4187 3.7637 5.0715 H 1 <0> 0.3988 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @MOLECULE ZINC18006959 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0475 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0806 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1184 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0539 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1179 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0539 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1179 8 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> 0.0806 9 H4 -3.4373 -2.2365 0.7384 H 1 <0> 0.1184 10 C6 -2.8303 -4.1171 -0.1194 C.3 1 <0> 0.0475 11 O1 -4.1709 -4.6117 -0.1093 O.3 1 <0> -0.5660 12 O2 -3.4384 -2.1121 -1.3239 O.3 1 <0> -0.5433 13 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5436 14 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5436 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5433 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5660 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0557 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0556 19 H7 -2.3201 -4.4686 -1.0162 H 1 <0> 0.0556 20 H8 -2.3031 -4.4782 0.7637 H 1 <0> 0.0557 21 H9 -4.2342 -5.5766 -0.1138 H 1 <0> 0.3819 22 H10 -2.9678 -2.3867 -2.1228 H 1 <0> 0.3679 23 H11 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3735 24 H12 -1.9133 -0.1959 1.8244 H 1 <0> 0.3735 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3679 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC01764662 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1648 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5038 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5711 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6845 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0714 6 H1 0.6223 -2.4962 -0.3427 H 1 <0> 0.0755 7 C4 0.6239 -2.6311 -2.4927 C.3 1 <0> -0.0807 8 C5 2.0915 -2.2059 -2.5719 C.3 1 <0> -0.1770 9 C6 2.6864 -2.6931 -3.8680 C.2 1 <0> 0.4907 10 O2 2.0002 -3.3221 -4.6554 O.co2 1 <0> -0.6974 11 O3 3.8540 -2.4583 -4.1291 O.co2 1 <0> -0.7207 12 C7 -1.3873 -2.6587 -1.0424 C.2 1 <0> 0.4966 13 O4 -2.3325 -1.8937 -1.1316 O.co2 1 <0> -0.7003 14 O5 -1.5806 -3.8461 -0.8444 O.co2 1 <0> -0.7026 15 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0812 16 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0735 17 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0809 18 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3910 19 H6 0.5577 -3.7182 -2.5370 H 1 <0> 0.0752 20 H7 0.0749 -2.1993 -3.3295 H 1 <0> 0.0562 21 H8 2.1578 -1.1189 -2.5277 H 1 <0> 0.0511 22 H9 2.6405 -2.6378 -1.7351 H 1 <0> 0.0520 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 12 1 12 7 8 1 13 7 19 1 14 7 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 2 19 9 11 1 20 12 13 2 21 12 14 1 @MOLECULE ZINC13508527 51 50 0 0 0 SMALL USER_CHARGES (9Z,12E)-octadeca-9,12-dienoic acid @ATOM 1 C1 1.1203 6.7708 11.0129 C.3 1 <0> -0.1538 2 C2 1.6270 6.1872 9.6925 C.3 1 <0> -0.1261 3 C3 0.4886 6.1742 8.6704 C.3 1 <0> -0.1214 4 C4 0.9953 5.5905 7.3499 C.3 1 <0> -0.1156 5 C5 -0.1432 5.5775 6.3279 C.3 1 <0> -0.0909 6 C6 0.3559 5.0027 5.0273 C.2 1 <0> -0.1634 7 C7 -0.2609 3.9837 4.4820 C.2 1 <0> -0.1470 8 C8 0.2382 3.4088 3.1815 C.3 1 <0> -0.0743 9 C9 0.4945 1.9334 3.3499 C.2 1 <0> -0.1607 10 C10 -0.0588 1.0746 2.5299 C.2 1 <0> -0.1514 11 C11 -0.8110 1.5654 1.3197 C.3 1 <0> -0.1030 12 C12 -0.2777 0.8642 0.0688 C.3 1 <0> -0.1139 13 C13 -1.0414 1.3625 -1.1598 C.3 1 <0> -0.1194 14 C14 -0.5081 0.6613 -2.4108 C.3 1 <0> -0.1193 15 C15 -1.2717 1.1596 -3.6394 C.3 1 <0> -0.1198 16 C16 -0.7385 0.4584 -4.8903 C.3 1 <0> -0.0989 17 C17 -1.5021 0.9567 -6.1189 C.3 1 <0> -0.1582 18 C18 -0.9769 0.2660 -7.3510 C.2 1 <0> 0.4568 19 O1 -0.0835 -0.5419 -7.2562 O.co2 1 <0> -0.6426 20 H1 0.7679 7.7891 10.8486 H 1 <0> 0.0532 21 H2 0.3007 6.1590 11.3897 H 1 <0> 0.0531 22 H3 1.9314 6.7800 11.7410 H 1 <0> 0.0528 23 H4 1.9794 5.1689 9.8568 H 1 <0> 0.0605 24 H5 2.4467 6.7989 9.3156 H 1 <0> 0.0606 25 H6 0.1362 7.1925 8.5061 H 1 <0> 0.0611 26 H7 -0.3311 5.5624 9.0472 H 1 <0> 0.0608 27 H8 1.3477 4.5722 7.5143 H 1 <0> 0.0619 28 H9 1.8149 6.2023 6.9731 H 1 <0> 0.0620 29 H10 -0.4956 6.5958 6.1635 H 1 <0> 0.0692 30 H11 -0.9628 4.9658 6.7047 H 1 <0> 0.0642 31 H12 1.2221 5.4308 4.5447 H 1 <0> 0.1074 32 H13 -1.1271 3.5556 4.9646 H 1 <0> 0.1070 33 H14 1.1639 3.9080 2.8950 H 1 <0> 0.0717 34 H15 -0.5119 3.5610 2.4054 H 1 <0> 0.0868 35 H16 1.1344 1.5839 4.1467 H 1 <0> 0.1067 36 H17 0.0240 0.0149 2.7210 H 1 <0> 0.1085 37 H18 -0.6742 2.6421 1.2189 H 1 <0> 0.0749 38 H19 -1.8717 1.3433 1.4365 H 1 <0> 0.0688 39 H20 -0.4145 -0.2125 0.1696 H 1 <0> 0.0614 40 H21 0.7830 1.0863 -0.0479 H 1 <0> 0.0615 41 H22 -2.1021 1.1404 -1.0431 H 1 <0> 0.0597 42 H23 -0.9046 2.4392 -1.2606 H 1 <0> 0.0593 43 H24 0.5526 0.8834 -2.5275 H 1 <0> 0.0599 44 H25 -0.6449 -0.4154 -2.3099 H 1 <0> 0.0599 45 H26 -2.3325 0.9375 -3.5226 H 1 <0> 0.0555 46 H27 -1.1349 2.2363 -3.7402 H 1 <0> 0.0555 47 H28 0.3222 0.6805 -5.0070 H 1 <0> 0.0584 48 H29 -0.8753 -0.6183 -4.7895 H 1 <0> 0.0584 49 H30 -2.5629 0.7346 -6.0022 H 1 <0> 0.0612 50 H31 -1.3653 2.0334 -6.2197 H 1 <0> 0.0612 51 O2 -1.5016 0.5483 -8.5538 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 1 32 12 39 1 33 12 40 1 34 13 14 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 43 1 39 14 44 1 40 15 16 1 41 15 45 1 42 15 46 1 43 16 17 1 44 16 47 1 45 16 48 1 46 17 18 1 47 17 49 1 48 17 50 1 49 18 19 2 50 18 51 1 @MOLECULE ZINC01764753 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0858 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1249 3 H1 1.4019 3.1452 0.0056 H 1 <0> 0.0543 4 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.0417 5 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.0830 6 H2 2.6808 -0.3290 -0.3846 H 1 <0> 0.0760 7 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1193 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0725 9 C7 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4778 10 O1 -2.1751 -0.2365 -0.8929 O.co2 1 <0> -0.6930 11 O2 -1.7922 -1.2369 0.9270 O.co2 1 <0> -0.6836 12 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5311 13 O4 2.8225 -0.4288 -2.4434 O.3 1 <0> -0.5673 14 O5 3.4735 2.0566 -1.2694 O.3 1 <0> -0.5684 15 O6 2.1079 1.5820 1.1573 O.3 1 <0> -0.5291 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0784 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0925 18 H5 1.6057 1.9230 -2.1423 H 1 <0> 0.0675 19 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0784 20 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0670 21 H8 0.7451 -1.4412 1.2202 H 1 <0> 0.3616 22 H9 3.7394 -0.1305 -2.5166 H 1 <0> 0.3651 23 H10 3.9880 1.7824 -2.0409 H 1 <0> 0.3732 24 H11 3.0261 1.8795 1.2162 H 1 <0> 0.3636 @BOND 1 1 8 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 14 1 10 4 18 1 11 5 6 1 12 5 7 1 13 5 13 1 14 7 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 12 1 19 9 10 2 20 9 11 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC13508529 51 50 0 0 0 SMALL USER_CHARGES (9E,12Z)-octadeca-9,12-dienoic acid @ATOM 1 C1 -1.2717 1.1596 -3.6394 C.3 1 <0> -0.1539 2 C2 -0.5081 0.6613 -2.4108 C.3 1 <0> -0.1259 3 C3 -1.0414 1.3625 -1.1598 C.3 1 <0> -0.1215 4 C4 -0.2777 0.8642 0.0688 C.3 1 <0> -0.1143 5 C5 -0.8110 1.5654 1.3197 C.3 1 <0> -0.1017 6 C6 -0.0588 1.0746 2.5299 C.2 1 <0> -0.1630 7 C7 0.4945 1.9334 3.3499 C.2 1 <0> -0.1500 8 C8 0.2382 3.4088 3.1815 C.3 1 <0> -0.0720 9 C9 -0.2609 3.9837 4.4820 C.2 1 <0> -0.1597 10 C10 0.3559 5.0027 5.0273 C.2 1 <0> -0.1508 11 C11 -0.1432 5.5775 6.3279 C.3 1 <0> -0.0929 12 C12 0.9953 5.5905 7.3499 C.3 1 <0> -0.1149 13 C13 0.4886 6.1742 8.6704 C.3 1 <0> -0.1196 14 C14 1.6270 6.1872 9.6925 C.3 1 <0> -0.1193 15 C15 1.1203 6.7708 11.0129 C.3 1 <0> -0.1198 16 C16 2.2588 6.7838 12.0350 C.3 1 <0> -0.0989 17 C17 1.7521 7.3674 13.3554 C.3 1 <0> -0.1582 18 C18 2.8734 7.3802 14.3621 C.2 1 <0> 0.4568 19 O1 3.9658 6.9651 14.0550 O.co2 1 <0> -0.6426 20 H1 -0.8919 0.6600 -4.5306 H 1 <0> 0.0527 21 H2 -2.3325 0.9375 -3.5226 H 1 <0> 0.0531 22 H3 -1.1349 2.2363 -3.7402 H 1 <0> 0.0534 23 H4 0.5526 0.8834 -2.5275 H 1 <0> 0.0606 24 H5 -0.6449 -0.4154 -2.3099 H 1 <0> 0.0602 25 H6 -2.1021 1.1404 -1.0431 H 1 <0> 0.0611 26 H7 -0.9046 2.4392 -1.2606 H 1 <0> 0.0612 27 H8 -0.4145 -0.2125 0.1696 H 1 <0> 0.0611 28 H9 0.7830 1.0863 -0.0479 H 1 <0> 0.0619 29 H10 -0.6742 2.6421 1.2189 H 1 <0> 0.0758 30 H11 -1.8717 1.3433 1.4365 H 1 <0> 0.0679 31 H12 0.0240 0.0149 2.7210 H 1 <0> 0.1081 32 H13 1.1344 1.5839 4.1467 H 1 <0> 0.1093 33 H14 1.1639 3.9080 2.8950 H 1 <0> 0.0718 34 H15 -0.5119 3.5610 2.4054 H 1 <0> 0.0831 35 H16 -1.1271 3.5556 4.9646 H 1 <0> 0.1074 36 H17 1.2221 5.4308 4.5447 H 1 <0> 0.1070 37 H18 -0.4956 6.5958 6.1635 H 1 <0> 0.0701 38 H19 -0.9628 4.9658 6.7047 H 1 <0> 0.0645 39 H20 1.3477 4.5722 7.5143 H 1 <0> 0.0614 40 H21 1.8149 6.2023 6.9731 H 1 <0> 0.0617 41 H22 0.1362 7.1925 8.5061 H 1 <0> 0.0597 42 H23 -0.3311 5.5624 9.0472 H 1 <0> 0.0592 43 H24 1.9794 5.1689 9.8568 H 1 <0> 0.0598 44 H25 2.4467 6.7989 9.3156 H 1 <0> 0.0599 45 H26 0.7679 7.7891 10.8486 H 1 <0> 0.0556 46 H27 0.3007 6.1590 11.3897 H 1 <0> 0.0554 47 H28 2.6111 5.7655 12.1993 H 1 <0> 0.0583 48 H29 3.0784 7.3955 11.6581 H 1 <0> 0.0584 49 H30 1.3997 8.3857 13.1911 H 1 <0> 0.0612 50 H31 0.9324 6.7557 13.7322 H 1 <0> 0.0612 51 O2 2.6586 7.8527 15.6000 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 1 32 12 39 1 33 12 40 1 34 13 14 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 43 1 39 14 44 1 40 15 16 1 41 15 45 1 42 15 46 1 43 16 17 1 44 16 47 1 45 16 48 1 46 17 18 1 47 17 49 1 48 17 50 1 49 18 19 2 50 18 51 1 @MOLECULE ZINC00968247 25 25 0 0 0 SMALL USER_CHARGES (4-isopropylphenyl)methanol @ATOM 1 C1 -1.7015 3.1268 5.8918 C.3 1 <0> -0.1449 2 C2 -2.7180 2.9497 4.7620 C.3 1 <0> -0.0594 3 C3 -3.3948 4.2905 4.4702 C.3 1 <0> -0.1453 4 C4 -2.0119 2.4633 3.5227 C.ar 1 <0> -0.0690 5 C5 -2.3665 1.2538 2.9550 C.ar 1 <0> -0.1217 6 C6 -1.7194 0.8079 1.8177 C.ar 1 <0> -0.0966 7 C7 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.1002 8 C8 -0.3599 2.7788 1.8186 C.ar 1 <0> -0.0971 9 C9 -1.0099 3.2267 2.9534 C.ar 1 <0> -0.1180 10 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1163 11 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5681 12 H1 -2.2122 3.4786 6.7882 H 1 <0> 0.0594 13 H2 -1.2193 2.1716 6.0997 H 1 <0> 0.0560 14 H3 -0.9489 3.8562 5.5925 H 1 <0> 0.0570 15 H4 -3.4706 2.2203 5.0614 H 1 <0> 0.0781 16 H5 -4.1190 4.1644 3.6653 H 1 <0> 0.0564 17 H6 -3.9055 4.6424 5.3666 H 1 <0> 0.0594 18 H7 -2.6422 5.0199 4.1709 H 1 <0> 0.0570 19 H8 -3.1493 0.6573 3.3998 H 1 <0> 0.1232 20 H9 -1.9965 -0.1370 1.3742 H 1 <0> 0.1223 21 H10 0.4254 3.3735 1.3759 H 1 <0> 0.1221 22 H11 -0.7331 4.1718 3.3968 H 1 <0> 0.1230 23 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0546 24 H13 1.0099 1.4631 0.0003 H 1 <0> 0.0546 25 H14 -0.3044 1.2838 -1.9862 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 19 1 15 6 7 ar 16 6 20 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 21 1 21 9 22 1 22 10 11 1 23 10 23 1 24 10 24 1 25 11 25 1 @MOLECULE ZINC00968289 27 28 0 0 0 SMALL USER_CHARGES (1S,4S,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane @ATOM 1 C1 1.6515 3.0967 0.0029 C.3 1 <0> -0.1212 2 C2 1.3998 1.6108 -0.0027 C.2 1 <0> -0.1208 3 C3 2.4090 0.7756 -0.0168 C.2 1 <0> -0.1939 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0564 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0799 6 C5 -0.7371 1.5836 1.2638 C.3 1 <0> -0.1105 7 C6 -2.0201 0.7714 1.4412 C.3 1 <0> -0.0983 8 C7 -2.8648 0.8384 0.1707 C.3 1 <0> 0.0140 9 C8 -2.2246 1.1802 -1.1657 C.3 1 <0> 0.0055 10 H2 -2.8648 1.6772 -1.8945 H 1 <0> 0.1153 11 C9 -0.7588 1.5956 -1.2249 C.3 1 <0> -0.1001 12 O1 -2.5748 -0.1537 -0.8265 O.3 1 <0> -0.3521 13 C10 -4.3301 1.2297 0.3725 C.3 1 <0> -0.1334 14 H3 1.7220 3.4494 1.0319 H 1 <0> 0.0679 15 H4 2.5847 3.3091 -0.5187 H 1 <0> 0.0632 16 H5 0.8298 3.6062 -0.5004 H 1 <0> 0.0644 17 H6 2.2286 -0.2892 -0.0208 H 1 <0> 0.0965 18 H7 3.4213 1.1519 -0.0244 H 1 <0> 0.0987 19 H8 -0.0952 1.4484 2.1343 H 1 <0> 0.0723 20 H9 -0.9822 2.6396 1.1505 H 1 <0> 0.0713 21 H10 -1.7641 -0.2673 1.6506 H 1 <0> 0.0761 22 H11 -2.5925 1.1776 2.2751 H 1 <0> 0.0830 23 H12 -0.6941 2.6831 -1.2604 H 1 <0> 0.0877 24 H13 -0.2991 1.1791 -2.1212 H 1 <0> 0.0763 25 H14 -4.4176 2.3161 0.3856 H 1 <0> 0.0767 26 H15 -4.9295 0.8266 -0.4438 H 1 <0> 0.0673 27 H16 -4.6870 0.8250 1.3196 H 1 <0> 0.0707 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 12 1 19 8 9 1 20 8 13 1 21 9 10 1 22 9 11 1 23 9 12 1 24 11 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 13 27 1 @MOLECULE ZINC06844860 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2876 1.3316 1.4747 C.ar 1 <0> -0.1037 2 C2 3.2589 2.1282 0.9786 C.ar 1 <0> -0.1148 3 C3 3.5292 3.3864 1.5649 C.ar 1 <0> 0.0676 4 C4 2.7961 3.8493 2.6822 C.ar 1 <0> -0.6537 5 C5 1.8097 3.0982 3.2179 C.ar 1 <0> 0.0187 6 C6 1.5095 1.7846 2.6345 C.ar 1 <0> 0.0428 7 N1 0.5556 1.0286 3.1392 N.2 1 <0> -0.4142 8 C7 0.3061 -0.0856 2.6304 C.1 1 <0> 0.2033 9 S1 -0.0040 -1.4703 1.9979 S.2 1 <0> -0.0531 10 S2 3.1692 5.4243 3.3785 S.o2 1 <0> 2.6928 11 O1 2.3649 5.5544 4.5427 O.2 1 <0> -1.0563 12 O2 4.5860 5.5264 3.4160 O.2 1 <0> -1.0407 13 C8 4.5432 4.1905 1.0279 C.2 1 <0> -0.1089 14 C9 5.4655 3.6471 0.1472 C.2 1 <0> -0.1070 15 C10 6.4794 4.4512 -0.3898 C.ar 1 <0> 0.0636 16 C11 6.3636 5.8584 -0.3095 C.ar 1 <0> -0.1155 17 C12 7.3277 6.6587 -0.8138 C.ar 1 <0> -0.1037 18 C13 8.4987 6.0531 -1.4602 C.ar 1 <0> 0.0442 19 C14 8.5879 4.5893 -1.5332 C.ar 1 <0> 0.0207 20 C15 7.5955 3.8397 -1.0065 C.ar 1 <0> -0.6529 21 S3 7.6927 2.0823 -1.0880 S.o2 1 <0> 2.6935 22 O3 9.0328 1.7655 -1.4387 O.2 1 <0> -1.0551 23 O4 7.0766 1.5863 0.0925 O.2 1 <0> -1.0394 24 N2 9.4518 6.8093 -1.9660 N.2 1 <0> -0.4145 25 C16 9.3643 8.0544 -1.8976 C.1 1 <0> 0.2035 26 S4 9.2555 9.6018 -1.8125 S.2 1 <0> -0.0517 27 H1 2.0856 0.3715 1.0232 H 1 <0> 0.1302 28 H2 3.8352 1.8008 0.1258 H 1 <0> 0.1483 29 H3 1.2504 3.4582 4.0687 H 1 <0> 0.1514 30 H4 4.6062 5.2338 1.3002 H 1 <0> 0.1526 31 H5 5.4025 2.6039 -0.1251 H 1 <0> 0.1627 32 H6 5.4978 6.2975 0.1637 H 1 <0> 0.1483 33 H7 7.2363 7.7327 -0.7458 H 1 <0> 0.1305 34 H8 9.4378 4.1171 -2.0033 H 1 <0> 0.1506 35 O5 2.6830 6.4782 2.3939 O.3 1 <0> -1.0699 36 O6 6.8212 1.6370 -2.2536 O.3 1 <0> -1.0701 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 2 14 8 9 2 15 10 11 2 16 10 12 2 17 10 35 1 18 13 14 2 19 13 30 1 20 14 15 1 21 14 31 1 22 15 20 ar 23 15 16 ar 24 16 17 ar 25 16 32 1 26 17 18 ar 27 17 33 1 28 18 19 ar 29 18 24 1 30 19 20 ar 31 19 34 1 32 20 21 1 33 21 22 2 34 21 23 2 35 21 36 1 36 24 25 2 37 25 26 2 @MOLECULE ZINC03852714 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0886 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6260 3 C2 1.2806 -0.7192 -0.0140 C.3 1 <0> 0.0854 4 C3 -1.1942 -0.7166 0.0096 C.ar 1 <0> 0.2485 5 C4 -1.1732 -2.1084 0.0077 C.ar 1 <0> -0.2072 6 C5 -2.3535 -2.8163 0.0152 C.ar 1 <0> 0.0007 7 C6 -3.5756 -2.1351 0.0247 C.ar 1 <0> -0.0219 8 C7 -3.5925 -0.7360 0.0266 C.ar 1 <0> -0.0373 9 C8 -2.4079 -0.0353 0.0249 C.ar 1 <0> -0.2053 10 N2 -4.7478 -2.8333 0.0317 N.2 1 <0> -0.1952 11 N3 -5.8736 -2.2036 0.0405 N.2 1 <0> -0.2448 12 C9 -7.0481 -2.9032 0.0475 C.ar 1 <0> 0.0559 13 C10 -7.0330 -4.3006 0.0510 C.ar 1 <0> -0.1078 14 C11 -8.2218 -4.9996 0.0580 C.ar 1 <0> -0.1232 15 C12 -9.4277 -4.3206 0.0616 C.ar 1 <0> -0.1015 16 C13 -9.4505 -2.9369 0.0578 C.ar 1 <0> -0.1226 17 C14 -8.2696 -2.2244 0.0571 C.ar 1 <0> -0.0678 18 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0774 19 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0592 20 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0594 21 H4 1.6074 -0.9021 1.0096 H 1 <0> 0.0544 22 H5 1.1583 -1.6705 -0.5318 H 1 <0> 0.0732 23 H6 2.0272 -0.1171 -0.5318 H 1 <0> 0.0714 24 H7 -0.2294 -2.6335 -0.0001 H 1 <0> 0.1340 25 H8 -2.3363 -3.8962 0.0133 H 1 <0> 0.1357 26 H9 -4.5339 -0.2066 0.0337 H 1 <0> 0.1374 27 H10 -2.4201 1.0446 0.0308 H 1 <0> 0.1278 28 H11 -6.0927 -4.8318 0.0477 H 1 <0> 0.1347 29 H12 -8.2117 -6.0796 0.0603 H 1 <0> 0.1262 30 H13 -10.3555 -4.8733 0.0671 H 1 <0> 0.1266 31 H14 -10.3953 -2.4137 0.0604 H 1 <0> 0.1312 32 H15 -8.2889 -1.1446 0.0590 H 1 <0> 0.1329 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 3 21 1 8 3 22 1 9 3 23 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 24 1 14 6 7 ar 15 6 25 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 26 1 20 9 27 1 21 10 11 2 22 11 12 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 28 1 27 14 15 ar 28 14 29 1 29 15 16 ar 30 15 30 1 31 16 17 ar 32 16 31 1 33 17 32 1 @MOLECULE ZINC05962584 61 60 0 0 0 SMALL USER_CHARGES (3S,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid @ATOM 1 C1 0.8522 2.7485 -14.8094 C.3 1 <0> -0.1485 2 C2 -0.0646 2.9271 -13.5976 C.3 1 <0> -0.0986 3 C3 -1.4401 2.3325 -13.9067 C.3 1 <0> -0.1494 4 C4 0.5413 2.2100 -12.3895 C.3 1 <0> -0.1154 5 C5 -0.3095 2.4920 -11.1495 C.3 1 <0> -0.1226 6 C6 0.2964 1.7749 -9.9414 C.3 1 <0> -0.1149 7 C7 -0.5544 2.0569 -8.7015 C.3 1 <0> -0.0922 8 H1 -0.6508 3.1339 -8.5642 H 1 <0> 0.0678 9 C8 -1.9425 1.4398 -8.8842 C.3 1 <0> -0.1497 10 C9 0.1182 1.4442 -7.4714 C.3 1 <0> -0.1149 11 C10 -0.6655 1.8315 -6.2157 C.3 1 <0> -0.1219 12 C11 0.0071 1.2188 -4.9856 C.3 1 <0> -0.1143 13 C12 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0921 14 H2 -0.8691 2.6910 -3.6795 H 1 <0> 0.0674 15 C13 -2.1703 0.9773 -3.7844 C.3 1 <0> -0.1496 16 C14 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1140 17 C15 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1202 18 C16 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1146 19 C17 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0723 20 H3 -1.7755 1.2768 1.2315 H 1 <0> 0.0669 21 C18 -0.6410 3.1050 1.3386 C.3 1 <0> -0.1453 22 C19 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1543 23 C20 -0.8428 1.3581 3.7340 C.2 1 <0> 0.4594 24 O1 -1.8288 2.0490 3.6325 O.co2 1 <0> -0.6372 25 H4 0.9572 1.6867 -15.0322 H 1 <0> 0.0533 26 H5 0.4205 3.2594 -15.6701 H 1 <0> 0.0527 27 H6 1.8321 3.1721 -14.5892 H 1 <0> 0.0532 28 H7 -0.1696 3.9889 -13.3748 H 1 <0> 0.0679 29 H8 -1.8717 2.8434 -14.7674 H 1 <0> 0.0514 30 H9 -1.3351 1.2707 -14.1295 H 1 <0> 0.0531 31 H10 -2.0932 2.4598 -13.0434 H 1 <0> 0.0569 32 H11 1.5561 2.5716 -12.2237 H 1 <0> 0.0599 33 H12 0.5642 1.1367 -12.5780 H 1 <0> 0.0603 34 H13 -1.3244 2.1305 -11.3153 H 1 <0> 0.0664 35 H14 -0.3325 3.5653 -10.9611 H 1 <0> 0.0591 36 H15 1.3112 2.1364 -9.7757 H 1 <0> 0.0595 37 H16 0.3193 0.7016 -10.1299 H 1 <0> 0.0599 38 H17 -2.5486 1.6407 -8.0008 H 1 <0> 0.0563 39 H18 -2.4216 1.8763 -9.7606 H 1 <0> 0.0531 40 H19 -1.8460 0.3628 -9.0215 H 1 <0> 0.0523 41 H20 1.1392 1.8173 -7.3919 H 1 <0> 0.0592 42 H21 0.1346 0.3587 -7.5691 H 1 <0> 0.0597 43 H22 -1.6865 1.4584 -6.2951 H 1 <0> 0.0662 44 H23 -0.6819 2.9170 -6.1180 H 1 <0> 0.0586 45 H24 1.0282 1.5919 -4.9061 H 1 <0> 0.0587 46 H25 0.0235 0.1333 -5.0833 H 1 <0> 0.0592 47 H26 -2.7286 1.2532 -2.8898 H 1 <0> 0.0584 48 H27 -2.6975 1.3384 -4.6674 H 1 <0> 0.0513 49 H28 -2.0778 -0.1076 -3.8347 H 1 <0> 0.0516 50 H29 0.9860 1.4765 -2.4981 H 1 <0> 0.0579 51 H30 -0.0218 0.0093 -2.4963 H 1 <0> 0.0583 52 H31 -1.7753 1.2154 -1.2238 H 1 <0> 0.0614 53 H32 -0.7675 2.6825 -1.2255 H 1 <0> 0.0621 54 H33 0.0021 -0.0041 0.0020 H 1 <0> 0.0541 55 H34 1.0099 1.4631 0.0003 H 1 <0> 0.0544 56 H35 -1.1511 3.4565 2.2354 H 1 <0> 0.0797 57 H36 0.4057 3.4074 1.3739 H 1 <0> 0.0362 58 H37 -1.1148 3.5381 0.4577 H 1 <0> 0.0392 59 H38 -0.0472 -0.1146 2.4102 H 1 <0> 0.0599 60 H39 0.9570 1.3444 2.5873 H 1 <0> 0.0605 61 O2 -0.4413 0.9349 4.9430 O.co2 1 <0> -0.7811 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 38 1 24 9 39 1 25 9 40 1 26 10 11 1 27 10 41 1 28 10 42 1 29 11 12 1 30 11 43 1 31 11 44 1 32 12 13 1 33 12 45 1 34 12 46 1 35 13 14 1 36 13 15 1 37 13 16 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 2 60 23 61 1 @MOLECULE ZINC13508536 49 48 0 0 0 SMALL USER_CHARGES (9Z,12Z,15E)-octadeca-9,12,15-trienoic acid @ATOM 1 C1 4.8953 4.8708 -2.2147 C.3 1 <0> -0.1480 2 C2 4.3729 3.5074 -2.6721 C.3 1 <0> -0.0973 3 C3 3.9065 2.7205 -1.4745 C.2 1 <0> -0.1622 4 C4 2.6875 2.2423 -1.4392 C.2 1 <0> -0.1493 5 C5 2.2211 1.4554 -0.2416 C.3 1 <0> -0.0746 6 C6 0.9645 2.0779 0.3102 C.2 1 <0> -0.1579 7 C7 -0.1119 1.3486 0.4707 C.2 1 <0> -0.1460 8 C8 -0.0575 -0.1380 0.2301 C.3 1 <0> -0.0847 9 C9 -0.6679 -0.8595 1.4039 C.2 1 <0> -0.1600 10 C10 -1.6351 -1.7220 1.2118 C.2 1 <0> -0.1515 11 C11 -2.0272 -2.1146 -0.1894 C.3 1 <0> -0.1035 12 C12 -1.9813 -3.6380 -0.3239 C.3 1 <0> -0.1137 13 C13 -2.3795 -4.0366 -1.7464 C.3 1 <0> -0.1194 14 C14 -2.3336 -5.5600 -1.8809 C.3 1 <0> -0.1193 15 C15 -2.7317 -5.9586 -3.3034 C.3 1 <0> -0.1198 16 C16 -2.6858 -7.4820 -3.4379 C.3 1 <0> -0.0989 17 C17 -3.0840 -7.8805 -4.8604 C.3 1 <0> -0.1582 18 C18 -3.0388 -9.3810 -4.9929 C.2 1 <0> 0.4568 19 O1 -2.7208 -10.0618 -4.0467 O.co2 1 <0> -0.6426 20 H1 5.7285 4.7284 -1.5265 H 1 <0> 0.0543 21 H2 5.2326 5.4399 -3.0809 H 1 <0> 0.0549 22 H3 4.0968 5.4153 -1.7107 H 1 <0> 0.0540 23 H4 5.1714 2.9629 -3.1761 H 1 <0> 0.0700 24 H5 3.5397 3.6498 -3.3602 H 1 <0> 0.0649 25 H6 4.5773 2.5509 -0.6452 H 1 <0> 0.1072 26 H7 2.0167 2.4119 -2.2685 H 1 <0> 0.1084 27 H8 2.9972 1.4643 0.5237 H 1 <0> 0.0719 28 H9 2.0165 0.4271 -0.5397 H 1 <0> 0.0867 29 H10 0.9513 3.1253 0.5732 H 1 <0> 0.1083 30 H11 -1.0392 1.8135 0.7712 H 1 <0> 0.1093 31 H12 -0.6146 -0.3802 -0.6749 H 1 <0> 0.0870 32 H13 0.9804 -0.4493 0.1121 H 1 <0> 0.0825 33 H14 -0.3081 -0.6655 2.4036 H 1 <0> 0.1069 34 H15 -2.1513 -2.1517 2.0575 H 1 <0> 0.1085 35 H16 -3.0376 -1.7619 -0.3962 H 1 <0> 0.0686 36 H17 -1.3331 -1.6660 -0.9001 H 1 <0> 0.0753 37 H18 -0.9709 -3.9908 -0.1170 H 1 <0> 0.0615 38 H19 -2.6754 -4.0866 0.3869 H 1 <0> 0.0613 39 H20 -3.3898 -3.6838 -1.9532 H 1 <0> 0.0596 40 H21 -1.6854 -3.5880 -2.4571 H 1 <0> 0.0592 41 H22 -1.3232 -5.9127 -1.6740 H 1 <0> 0.0599 42 H23 -3.0277 -6.0085 -1.1702 H 1 <0> 0.0599 43 H24 -3.7421 -5.6058 -3.5103 H 1 <0> 0.0555 44 H25 -2.0376 -5.5100 -4.0141 H 1 <0> 0.0555 45 H26 -1.6755 -7.8347 -3.2311 H 1 <0> 0.0584 46 H27 -3.3799 -7.9305 -2.7272 H 1 <0> 0.0584 47 H28 -4.0944 -7.5278 -5.0673 H 1 <0> 0.0612 48 H29 -2.3899 -7.4320 -5.5712 H 1 <0> 0.0612 49 O2 -3.3518 -9.9613 -6.1621 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 2 9 3 25 1 10 4 5 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC13508538 49 48 0 0 0 SMALL USER_CHARGES (9Z,12E,15Z)-octadeca-9,12,15-trienoic acid @ATOM 1 C1 0.3105 8.7355 8.8423 C.3 1 <0> -0.1469 2 C2 0.6381 7.9992 7.5418 C.3 1 <0> -0.1081 3 C3 1.3750 6.7235 7.8587 C.2 1 <0> -0.1617 4 C4 0.9360 5.5805 7.3929 C.2 1 <0> -0.1520 5 C5 -0.2015 5.5565 6.4046 C.3 1 <0> -0.0726 6 C6 0.1979 4.7459 5.1986 C.2 1 <0> -0.1569 7 C7 -0.5455 3.7397 4.8102 C.2 1 <0> -0.1455 8 C8 -0.1461 2.9292 3.6041 C.3 1 <0> -0.0743 9 C9 -0.0598 1.4732 3.9835 C.2 1 <0> -0.1608 10 C10 -0.7277 0.5775 3.2996 C.2 1 <0> -0.1511 11 C11 -1.4445 0.9753 2.0351 C.3 1 <0> -0.1031 12 C12 -1.0248 0.0437 0.8963 C.3 1 <0> -0.1139 13 C13 -1.7525 0.4477 -0.3875 C.3 1 <0> -0.1194 14 C14 -1.3327 -0.4839 -1.5263 C.3 1 <0> -0.1193 15 C15 -2.0604 -0.0800 -2.8102 C.3 1 <0> -0.1198 16 C16 -1.6407 -1.0116 -3.9490 C.3 1 <0> -0.0989 17 C17 -2.3684 -0.6076 -5.2328 C.3 1 <0> -0.1582 18 C18 -1.9550 -1.5252 -6.3545 C.2 1 <0> 0.4568 19 O1 -1.1600 -2.4114 -6.1482 O.co2 1 <0> -0.6426 20 H1 -0.3145 8.1016 9.4713 H 1 <0> 0.0542 21 H2 1.2351 8.9713 9.3692 H 1 <0> 0.0537 22 H3 -0.2225 9.6583 8.6131 H 1 <0> 0.0555 23 H4 1.2631 8.6332 6.9128 H 1 <0> 0.0685 24 H5 -0.2866 7.7634 7.0149 H 1 <0> 0.0760 25 H6 2.2650 6.7515 8.4699 H 1 <0> 0.1083 26 H7 1.3893 4.6554 7.7170 H 1 <0> 0.1087 27 H8 -0.4364 6.5752 6.0962 H 1 <0> 0.0844 28 H9 -1.0782 5.1066 6.8706 H 1 <0> 0.0724 29 H10 1.0970 4.9947 4.6544 H 1 <0> 0.1085 30 H11 -1.4446 3.4909 5.3543 H 1 <0> 0.1078 31 H12 0.8248 3.2688 3.2434 H 1 <0> 0.0720 32 H13 -0.8905 3.0563 2.8182 H 1 <0> 0.0872 33 H14 0.5527 1.1683 4.8191 H 1 <0> 0.1068 34 H15 -0.7647 -0.4461 3.6420 H 1 <0> 0.1085 35 H16 -1.1854 2.0025 1.7784 H 1 <0> 0.0750 36 H17 -2.5210 0.8996 2.1884 H 1 <0> 0.0689 37 H18 -1.2838 -0.9834 1.1530 H 1 <0> 0.0614 38 H19 0.0517 0.1195 0.7429 H 1 <0> 0.0615 39 H20 -2.8290 0.3720 -0.2342 H 1 <0> 0.0597 40 H21 -1.4934 1.4749 -0.6442 H 1 <0> 0.0593 41 H22 -0.2562 -0.4082 -1.6797 H 1 <0> 0.0599 42 H23 -1.5918 -1.5111 -1.2697 H 1 <0> 0.0599 43 H24 -3.1369 -0.1557 -2.6568 H 1 <0> 0.0555 44 H25 -1.8014 0.9472 -3.0668 H 1 <0> 0.0555 45 H26 -0.5642 -0.9358 -4.1023 H 1 <0> 0.0584 46 H27 -1.8998 -2.0388 -3.6923 H 1 <0> 0.0584 47 H28 -3.4449 -0.6834 -5.0794 H 1 <0> 0.0612 48 H29 -2.1094 0.4195 -5.4894 H 1 <0> 0.0612 49 O2 -2.4701 -1.3581 -7.5827 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 2 9 3 25 1 10 4 5 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC00402671 35 39 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -1.0189 7.5374 0.0525 C.3 1 <0> 0.0164 2 O1 -1.1439 6.1139 0.0468 O.3 1 <0> -0.2923 3 C2 0.0057 5.3949 0.0279 C.ar 1 <0> 0.2449 4 C3 1.2227 6.0400 0.0151 C.ar 1 <0> -0.2502 5 C4 2.4150 5.3099 -0.0022 C.ar 1 <0> 0.2204 6 C5 2.3674 3.9212 0.0029 C.ar 1 <0> -0.2239 7 C6 1.1601 3.2486 0.0064 C.ar 1 <0> 0.2633 8 C7 -0.0426 3.9848 0.0208 C.ar 1 <0> -0.2070 9 C8 -1.2837 3.3164 0.0289 C.2 1 <0> 0.1065 10 C9 -1.3000 1.9288 0.0187 C.2 1 <0> -0.3424 11 C10 -0.0144 1.2125 0.0087 C.2 1 <0> 0.5310 12 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4326 13 O3 1.1402 1.8976 0.0014 O.3 1 <0> -0.2549 14 C11 -2.6706 1.4231 0.0254 C.2 1 <0> 0.4176 15 O4 -2.9980 0.2543 0.0247 O.2 1 <0> -0.4285 16 C12 -3.6097 2.6057 0.0332 C.3 1 <0> -0.1587 17 C13 -2.6977 3.8415 0.0437 C.3 1 <0> -0.0870 18 C14 3.7986 3.4203 0.0109 C.3 1 <0> -0.0616 19 H1 4.1142 2.9633 -0.9270 H 1 <0> 0.1312 20 C15 4.0047 2.5378 1.2293 C.2 1 <0> -0.2593 21 C16 4.4567 3.3427 2.2025 C.2 1 <0> 0.0405 22 O5 4.5799 4.6369 1.8330 O.3 1 <0> -0.3166 23 C17 4.5841 4.7130 0.3962 C.3 1 <0> 0.2298 24 H2 5.5836 4.7689 -0.0352 H 1 <0> 0.1808 25 O6 3.7078 5.7580 -0.0486 O.3 1 <0> -0.2698 26 H3 -0.4870 7.8590 -0.8429 H 1 <0> 0.0676 27 H4 -2.0107 7.9892 0.0680 H 1 <0> 0.1140 28 H5 -0.4635 7.8498 0.9368 H 1 <0> 0.0675 29 H6 1.2562 7.1194 0.0182 H 1 <0> 0.1553 30 H7 -4.1937 2.5729 -0.7779 H 1 <0> 0.1045 31 H8 -4.2275 2.5923 0.9311 H 1 <0> 0.1151 32 H9 -2.8675 4.4370 0.9407 H 1 <0> 0.1152 33 H10 -2.8844 4.4417 -0.8468 H 1 <0> 0.1132 34 H11 3.8238 1.4745 1.2846 H 1 <0> 0.1631 35 H12 4.6999 2.9850 3.1922 H 1 <0> 0.1871 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 25 1 11 5 6 ar 12 6 7 ar 13 6 18 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 32 1 29 17 33 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 2 34 20 34 1 35 21 22 1 36 21 35 1 37 22 23 1 38 23 24 1 39 23 25 1 @MOLECULE ZINC04514065 35 37 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -4.3049 2.2866 1.1152 C.ar 1 <0> 0.3315 2 N1 -4.5033 2.7482 2.3366 N.ar 1 <0> -0.5784 3 C2 -3.4860 2.9681 3.1629 C.ar 1 <0> 0.4383 4 C3 -2.1838 2.6978 2.7085 C.ar 1 <0> -0.0569 5 C4 -2.0253 2.2132 1.3993 C.ar 1 <0> 0.2819 6 N2 -3.1041 2.0194 0.6473 N.ar 1 <0> -0.5279 7 N3 -0.6765 2.0350 1.2226 N.pl3 1 <0> -0.4579 8 C5 -0.0600 2.4081 2.3798 C.2 1 <0> 0.3087 9 N4 -0.9461 2.7966 3.2502 N.2 1 <0> -0.4723 10 C6 -0.0189 1.5406 0.0105 C.3 1 <0> 0.2661 11 H1 -0.5253 1.9181 -0.8778 H 1 <0> 0.1101 12 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0564 13 H2 -0.8113 -0.3937 -0.6101 H 1 <0> 0.0819 14 C8 1.3706 -0.3575 -0.6221 C.3 1 <0> 0.1462 15 H3 1.2353 -0.9219 -1.5447 H 1 <0> 0.0793 16 C9 2.0146 1.0153 -0.9168 C.3 1 <0> 0.0775 17 H4 1.8201 1.3123 -1.9474 H 1 <0> 0.0844 18 O1 1.3722 1.9285 -0.0007 O.3 1 <0> -0.3560 19 C10 3.5209 0.9646 -0.6535 C.3 1 <0> 0.0864 20 O2 4.1144 2.2052 -1.0418 O.3 1 <0> -0.5832 21 O3 2.1682 -1.0960 0.3056 O.3 1 <0> -0.7148 22 P1 2.7091 -2.5828 0.0077 P.3 1 <0> 2.1236 23 O4 3.4642 -2.5873 -1.2652 O.2 1 <0> -1.1616 24 O5 -0.0873 -0.5134 1.3342 O.3 1 <0> -0.4953 25 N5 -3.7038 3.4516 4.4411 N.pl3 1 <0> -0.7457 26 H5 -5.1601 2.1218 0.4766 H 1 <0> 0.2023 27 H6 1.0064 2.3847 2.5492 H 1 <0> 0.2283 28 H7 3.6986 0.7934 0.4082 H 1 <0> 0.0720 29 H8 3.9637 0.1534 -1.2314 H 1 <0> 0.0864 30 H9 5.0705 2.2444 -0.9025 H 1 <0> 0.3749 31 H10 -0.9018 -0.2694 1.7948 H 1 <0> 0.3472 32 H11 -3.3535 2.7957 5.1098 H 1 <0> 0.3678 33 H12 -4.6073 3.6343 4.7431 H 1 <0> 0.3671 34 O6 3.6756 -3.0525 1.2067 O.3 1 <0> -1.1745 35 O7 1.4622 -3.5951 -0.1044 O.3 1 <0> -1.1940 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 34 1 34 22 35 1 35 24 31 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC13508540 49 48 0 0 0 SMALL USER_CHARGES (9Z,12E,15E)-octadeca-9,12,15-trienoic acid @ATOM 1 C1 3.4695 7.7686 8.5318 C.3 1 <0> -0.1488 2 C2 2.4311 6.7211 8.9383 C.3 1 <0> -0.0968 3 C3 1.3097 6.7083 7.9316 C.2 1 <0> -0.1615 4 C4 0.9782 5.5903 7.3346 C.2 1 <0> -0.1512 5 C5 -0.1432 5.5775 6.3279 C.3 1 <0> -0.0627 6 C6 0.3559 5.0027 5.0273 C.2 1 <0> -0.1584 7 C7 -0.2609 3.9837 4.4820 C.2 1 <0> -0.1449 8 C8 0.2382 3.4088 3.1815 C.3 1 <0> -0.0744 9 C9 0.4945 1.9334 3.3499 C.2 1 <0> -0.1609 10 C10 -0.0588 1.0746 2.5299 C.2 1 <0> -0.1510 11 C11 -0.8110 1.5654 1.3197 C.3 1 <0> -0.1031 12 C12 -0.2777 0.8642 0.0688 C.3 1 <0> -0.1139 13 C13 -1.0414 1.3625 -1.1598 C.3 1 <0> -0.1194 14 C14 -0.5081 0.6613 -2.4108 C.3 1 <0> -0.1193 15 C15 -1.2717 1.1596 -3.6394 C.3 1 <0> -0.1198 16 C16 -0.7385 0.4584 -4.8903 C.3 1 <0> -0.0990 17 C17 -1.5021 0.9567 -6.1189 C.3 1 <0> -0.1582 18 C18 -0.9769 0.2660 -7.3510 C.2 1 <0> 0.4568 19 O1 -0.0835 -0.5419 -7.2562 O.co2 1 <0> -0.6426 20 H1 3.8677 7.5225 7.5474 H 1 <0> 0.0551 21 H2 3.0000 8.7517 8.4983 H 1 <0> 0.0547 22 H3 4.2805 7.7779 9.2599 H 1 <0> 0.0551 23 H4 2.0328 6.9672 9.9226 H 1 <0> 0.0692 24 H5 2.9006 5.7379 8.9717 H 1 <0> 0.0645 25 H6 0.7795 7.6208 7.7022 H 1 <0> 0.1078 26 H7 1.5084 4.6778 7.5639 H 1 <0> 0.1080 27 H8 -0.4956 6.5958 6.1635 H 1 <0> 0.0736 28 H9 -0.9628 4.9658 6.7047 H 1 <0> 0.0742 29 H10 1.2221 5.4308 4.5447 H 1 <0> 0.1085 30 H11 -1.1271 3.5556 4.9646 H 1 <0> 0.1080 31 H12 1.1639 3.9080 2.8950 H 1 <0> 0.0721 32 H13 -0.5119 3.5610 2.4054 H 1 <0> 0.0873 33 H14 1.1344 1.5839 4.1467 H 1 <0> 0.1069 34 H15 0.0240 0.0149 2.7210 H 1 <0> 0.1086 35 H16 -0.6742 2.6421 1.2189 H 1 <0> 0.0749 36 H17 -1.8717 1.3433 1.4365 H 1 <0> 0.0690 37 H18 -0.4145 -0.2125 0.1696 H 1 <0> 0.0614 38 H19 0.7830 1.0863 -0.0479 H 1 <0> 0.0615 39 H20 -2.1021 1.1404 -1.0431 H 1 <0> 0.0597 40 H21 -0.9046 2.4392 -1.2606 H 1 <0> 0.0593 41 H22 0.5526 0.8834 -2.5275 H 1 <0> 0.0599 42 H23 -0.6449 -0.4154 -2.3099 H 1 <0> 0.0599 43 H24 -2.3325 0.9375 -3.5226 H 1 <0> 0.0555 44 H25 -1.1349 2.2363 -3.7402 H 1 <0> 0.0555 45 H26 0.3222 0.6805 -5.0070 H 1 <0> 0.0584 46 H27 -0.8753 -0.6183 -4.7895 H 1 <0> 0.0584 47 H28 -2.5629 0.7346 -6.0022 H 1 <0> 0.0612 48 H29 -1.3653 2.0334 -6.2197 H 1 <0> 0.0612 49 O2 -1.5016 0.5483 -8.5538 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 2 9 3 25 1 10 4 5 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC00402670 35 39 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -1.0324 7.5348 0.0267 C.3 1 <0> 0.0152 2 O1 -1.1529 6.1109 0.0226 O.3 1 <0> -0.2896 3 C2 -0.0008 5.3956 0.0269 C.ar 1 <0> 0.2464 4 C3 1.2170 6.0412 0.0354 C.ar 1 <0> -0.2397 5 C4 2.4035 5.3231 0.0345 C.ar 1 <0> 0.2060 6 C5 2.3776 3.9096 0.0101 C.ar 1 <0> -0.1906 7 C6 1.1618 3.2497 0.0127 C.ar 1 <0> 0.2542 8 C7 -0.0403 3.9847 0.0232 C.ar 1 <0> -0.1978 9 C8 -1.2822 3.3163 0.0313 C.2 1 <0> 0.1022 10 C9 -1.2999 1.9289 0.0187 C.2 1 <0> -0.3365 11 C10 -0.0144 1.2125 0.0087 C.2 1 <0> 0.5310 12 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4305 13 O3 1.1397 1.8975 0.0014 O.3 1 <0> -0.2573 14 C11 -2.6708 1.4247 0.0330 C.2 1 <0> 0.4170 15 O4 -2.9993 0.2563 0.0281 O.2 1 <0> -0.4267 16 C12 -3.6089 2.6081 0.0493 C.3 1 <0> -0.1587 17 C13 -2.6955 3.8430 0.0476 C.3 1 <0> -0.0865 18 C14 3.7838 3.5410 -0.0290 C.3 1 <0> -0.0858 19 H1 4.1203 3.7465 -1.0452 H 1 <0> 0.1022 20 C15 4.6120 2.4559 0.4643 C.2 1 <0> -0.2009 21 C16 5.7943 3.0336 0.7521 C.2 1 <0> 0.0188 22 O5 5.7601 4.3943 0.5026 O.3 1 <0> -0.2978 23 C17 4.4128 4.7576 0.7709 C.3 1 <0> 0.2260 24 H2 4.1890 4.7641 1.8376 H 1 <0> 0.1314 25 O6 3.7138 5.7717 0.0658 O.3 1 <0> -0.2724 26 H3 -0.4945 7.8513 0.9204 H 1 <0> 0.0686 27 H4 -0.4851 7.8557 -0.8596 H 1 <0> 0.0686 28 H5 -2.0257 7.9835 0.0226 H 1 <0> 0.1153 29 H6 1.2476 7.1208 0.0432 H 1 <0> 0.1579 30 H7 -4.1834 2.5668 0.8668 H 1 <0> 0.1043 31 H8 -4.2400 2.6030 -0.8394 H 1 <0> 0.1161 32 H9 -2.8647 4.4361 0.9463 H 1 <0> 0.1141 33 H10 -2.8811 4.4471 -0.8406 H 1 <0> 0.1154 34 H11 4.3406 1.4166 0.5761 H 1 <0> 0.1652 35 H12 6.6567 2.5038 1.1289 H 1 <0> 0.1951 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 25 1 11 5 6 ar 12 6 7 ar 13 6 18 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 32 1 29 17 33 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 2 34 20 34 1 35 21 22 1 36 21 35 1 37 22 23 1 38 23 24 1 39 23 25 1 @MOLECULE ZINC00402672 35 39 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 2.5346 -0.6675 2.6390 C.3 1 <0> 0.0165 2 O1 1.4342 0.0870 2.1272 O.3 1 <0> -0.2924 3 C2 0.6051 0.6595 3.0347 C.ar 1 <0> 0.2467 4 C3 0.8420 0.5005 4.3824 C.ar 1 <0> -0.2536 5 C4 -0.0057 1.0856 5.3280 C.ar 1 <0> 0.2257 6 C5 -1.0993 1.8283 4.8999 C.ar 1 <0> -0.2297 7 C6 -1.3592 2.0056 3.5543 C.ar 1 <0> 0.2659 8 C7 -0.5019 1.4188 2.6003 C.ar 1 <0> -0.2095 9 C8 -0.7512 1.5884 1.2233 C.2 1 <0> 0.1079 10 C9 -1.8526 2.3352 0.8241 C.2 1 <0> -0.3439 11 C10 -2.7147 2.9227 1.8622 C.2 1 <0> 0.5314 12 O2 -3.6865 3.5813 1.5425 O.2 1 <0> -0.4320 13 O3 -2.4279 2.7342 3.1640 O.3 1 <0> -0.2566 14 C11 -1.9429 2.3947 -0.6328 C.2 1 <0> 0.4179 15 O4 -2.7987 2.9736 -1.2697 O.2 1 <0> -0.4289 16 C12 -0.7882 1.6108 -1.2094 C.3 1 <0> -0.1588 17 C13 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0871 18 C14 -1.8309 2.3096 6.1379 C.3 1 <0> -0.0573 19 H1 -1.7333 3.3792 6.3237 H 1 <0> 0.1348 20 C15 -3.2666 1.7647 6.0994 C.2 1 <0> -0.2575 21 C16 -3.2822 0.6213 6.7481 C.2 1 <0> 0.0430 22 O5 -2.0724 0.2512 7.2239 O.3 1 <0> -0.3188 23 C17 -1.2084 1.4016 7.2448 C.3 1 <0> 0.2284 24 H2 -1.1398 1.8787 8.2224 H 1 <0> 0.1805 25 O6 0.0657 1.0533 6.6852 O.3 1 <0> -0.2702 26 H3 2.1594 -1.4875 3.2513 H 1 <0> 0.0675 27 H4 3.1163 -1.0698 1.8097 H 1 <0> 0.1139 28 H5 3.1674 -0.0205 3.2466 H 1 <0> 0.0677 29 H6 1.6902 -0.0813 4.7116 H 1 <0> 0.1552 30 H7 -0.2289 2.2122 -1.7799 H 1 <0> 0.1039 31 H8 -1.1561 0.7795 -1.8109 H 1 <0> 0.1155 32 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1145 33 H10 1.0056 1.4745 0.0004 H 1 <0> 0.1138 34 H11 -4.1137 2.2446 5.6319 H 1 <0> 0.1585 35 H12 -4.1772 0.0330 6.8871 H 1 <0> 0.1870 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 25 1 11 5 6 ar 12 6 7 ar 13 6 18 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 32 1 29 17 33 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 2 34 20 34 1 35 21 22 1 36 21 35 1 37 22 23 1 38 23 24 1 39 23 25 1 @MOLECULE ZINC04514067 35 37 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -0.6634 3.5727 -0.0612 C.ar 1 <0> 0.3344 2 N1 0.5856 4.0021 -0.0594 N.ar 1 <0> -0.5798 3 C2 1.6059 3.1510 -0.0386 C.ar 1 <0> 0.4406 4 C3 1.3284 1.7733 -0.0182 C.ar 1 <0> -0.0631 5 C4 -0.0166 1.3676 -0.0210 C.ar 1 <0> 0.2900 6 N2 -0.9705 2.2931 -0.0385 N.ar 1 <0> -0.5283 7 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4722 8 C5 1.3080 -0.3948 0.0178 C.2 1 <0> 0.2725 9 N4 2.0845 0.6495 0.0059 N.2 1 <0> -0.4639 10 C6 -1.1670 -0.8869 0.0084 C.3 1 <0> 0.2563 11 H1 -1.9298 -0.5004 0.6844 H 1 <0> 0.1382 12 C7 -1.7381 -1.0335 -1.4194 C.3 1 <0> 0.0692 13 H2 -1.4592 -0.1762 -2.0321 H 1 <0> 0.0725 14 C8 -1.0794 -2.3238 -1.9566 C.3 1 <0> 0.1483 15 H3 -0.4748 -2.1059 -2.8370 H 1 <0> 0.0757 16 C9 -0.1883 -2.8041 -0.7898 C.3 1 <0> 0.0535 17 H4 0.8317 -2.4413 -0.9169 H 1 <0> 0.0800 18 O1 -0.7845 -2.2250 0.3946 O.3 1 <0> -0.3305 19 C10 -0.2022 -4.3316 -0.7028 C.3 1 <0> 0.0842 20 O2 0.7161 -4.7597 0.3049 O.3 1 <0> -0.5847 21 O3 -2.0737 -3.3032 -2.2634 O.3 1 <0> -0.7140 22 P1 -2.2744 -3.9168 -3.7383 P.3 1 <0> 2.1212 23 O4 -2.4810 -2.8165 -4.7064 O.2 1 <0> -1.1593 24 O5 -3.1593 -1.1766 -1.3780 O.3 1 <0> -0.4974 25 N5 2.9113 3.6104 -0.0365 N.pl3 1 <0> -0.7435 26 H5 -1.4626 4.2989 -0.0781 H 1 <0> 0.2031 27 H6 1.6480 -1.4197 0.0368 H 1 <0> 0.2288 28 H7 -1.2059 -4.6719 -0.4480 H 1 <0> 0.0725 29 H8 0.0911 -4.7529 -1.6644 H 1 <0> 0.0925 30 H9 0.7596 -5.7194 0.4152 H 1 <0> 0.3765 31 H10 -3.6199 -0.4186 -0.9930 H 1 <0> 0.3606 32 H11 3.3762 3.2896 0.7887 H 1 <0> 0.3655 33 H12 3.0899 4.5637 -0.0506 H 1 <0> 0.3677 34 O6 -0.9653 -4.7574 -4.1526 O.3 1 <0> -1.1940 35 O7 -3.5596 -4.8865 -3.7458 O.3 1 <0> -1.1730 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 34 1 34 22 35 1 35 24 31 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC02168692 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0265 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2902 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1436 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1878 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0936 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1364 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.0848 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0920 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.7031 10 S1 -1.3489 -3.1096 -0.3761 S.o2 1 <0> 2.7528 11 O3 -1.8758 -3.5877 0.8927 O.2 1 <0> -1.0614 12 O4 -2.0152 -1.8943 -0.8178 O.2 1 <0> -1.0716 13 O5 -1.3721 -4.1442 -1.3985 O.3 1 <0> -1.0813 14 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1565 15 H1 1.9777 1.3825 -4.2037 H 1 <0> 0.1131 16 C9 3.9159 0.4606 -4.0185 C.3 1 <0> 0.0486 17 O6 4.4850 1.3460 -4.9850 O.3 1 <0> -0.5656 18 O7 2.1307 -0.2203 -5.4983 O.3 1 <0> -0.5451 19 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0514 20 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0576 21 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1004 22 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1369 23 H6 2.3175 -2.3124 -4.0537 H 1 <0> 0.1300 24 H7 1.3136 -3.6837 -2.2735 H 1 <0> 0.1486 25 H8 4.1230 0.8353 -3.0161 H 1 <0> 0.0580 26 H9 4.3527 -0.5315 -4.1330 H 1 <0> 0.0532 27 H10 5.4439 1.4460 -4.9103 H 1 <0> 0.3780 28 H11 2.4806 -1.1168 -5.5928 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 23 1 14 7 8 ar 15 7 24 1 16 8 9 1 17 9 10 1 18 10 11 2 19 10 12 2 20 10 13 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 1 25 16 25 1 26 16 26 1 27 17 27 1 28 18 28 1 @MOLECULE ZINC04514071 35 37 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -3.5268 1.6132 0.0280 C.ar 1 <0> 0.3366 2 N1 -2.3695 0.9769 0.0186 N.ar 1 <0> -0.5521 3 C2 -1.2188 1.6414 0.0168 C.ar 1 <0> 0.4478 4 C3 -1.2568 3.0463 0.0305 C.ar 1 <0> -0.0934 5 C4 -2.5128 3.6758 0.0349 C.ar 1 <0> 0.2896 6 N2 -3.6108 2.9267 0.0360 N.ar 1 <0> -0.5319 7 N3 -2.2600 5.0242 0.0411 N.pl3 1 <0> -0.4611 8 C5 -0.9066 5.1863 0.0351 C.2 1 <0> 0.3003 9 N4 -0.3198 4.0247 0.0257 N.2 1 <0> -0.4817 10 C6 -3.2611 6.0938 0.0528 C.3 1 <0> 0.2680 11 H1 -4.1104 5.8108 0.6747 H 1 <0> 0.1149 12 C7 -3.7290 6.4082 -1.3855 C.3 1 <0> 0.0565 13 H2 -2.9667 6.1157 -2.1076 H 1 <0> 0.0871 14 C8 -3.9203 7.9414 -1.3913 C.3 1 <0> 0.1471 15 H3 -4.9573 8.1961 -1.6101 H 1 <0> 0.0875 16 C9 -3.5454 8.3719 0.0442 C.3 1 <0> 0.0827 17 H4 -4.4385 8.4402 0.6653 H 1 <0> 0.0879 18 O1 -2.6754 7.3255 0.5279 O.3 1 <0> -0.3572 19 C10 -2.8088 9.7128 0.0229 C.3 1 <0> 0.0833 20 O2 -2.5745 10.1488 1.3634 O.3 1 <0> -0.5832 21 O3 -3.0449 8.5517 -2.3417 O.3 1 <0> -0.7335 22 P1 -3.5737 9.4279 -3.5846 P.3 1 <0> 2.1149 23 O4 -4.5351 8.6294 -4.3775 O.2 1 <0> -1.1544 24 O5 -4.9635 5.7458 -1.6666 O.3 1 <0> -0.5338 25 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7521 26 H5 -4.4384 1.0341 0.0295 H 1 <0> 0.2071 27 H6 -0.3964 6.1383 0.0374 H 1 <0> 0.2299 28 H7 -1.8558 9.5956 -0.4929 H 1 <0> 0.0699 29 H8 -3.4159 10.4525 -0.4990 H 1 <0> 0.0942 30 H9 -2.1101 10.9947 1.4264 H 1 <0> 0.3754 31 H10 -4.9125 4.7814 -1.6174 H 1 <0> 0.3720 32 H11 0.0554 0.3907 0.8227 H 1 <0> 0.3606 33 H12 0.8223 1.4622 0.0021 H 1 <0> 0.3809 34 O6 -4.3024 10.7541 -3.0348 O.3 1 <0> -1.1884 35 O7 -2.3280 9.8464 -4.5148 O.3 1 <0> -1.1711 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 34 1 34 22 35 1 35 24 31 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC38809955 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0229 1.8378 0.0121 C.3 1 <0> -0.1396 2 C2 1.5049 2.1033 -0.0010 C.3 1 <0> 0.0801 3 H1 1.8489 2.2686 1.0200 H 1 <0> 0.1532 4 C3 2.2426 0.9425 -0.5865 C.2 1 <0> -0.2974 5 C4 1.6378 -0.2463 -0.6664 C.2 1 <0> -0.0217 6 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.1005 7 C5 2.2044 -1.4976 -1.1971 C.2 1 <0> 0.5339 8 O1 3.3496 -1.5165 -1.6270 O.co2 1 <0> -0.6499 9 O2 1.5300 -2.5182 -1.2081 O.co2 1 <0> -0.6427 10 N1 1.7800 3.3027 -0.8033 N.4 1 <0> -0.6304 11 H2 -0.4875 2.2256 0.9187 H 1 <0> 0.1375 12 H3 -0.5047 2.2353 -0.8812 H 1 <0> 0.1155 13 H4 3.2552 1.0637 -0.9421 H 1 <0> 0.1605 14 H5 1.3023 4.0944 -0.3994 H 1 <0> 0.4309 15 H6 2.7734 3.4793 -0.8146 H 1 <0> 0.4365 16 H7 1.4533 3.1584 -1.7470 H 1 <0> 0.4341 @BOND 1 1 6 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 2 9 4 13 1 10 5 6 1 11 5 7 1 12 7 8 2 13 7 9 1 14 10 14 1 15 10 15 1 16 10 16 1 @MOLECULE ZINC02037243 46 45 0 0 0 SMALL USER_CHARGES 12-methyltetradecanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1545 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1207 3 C3 -2.1642 1.0497 1.2777 C.3 1 <0> -0.0936 4 H1 -2.6643 1.3363 0.3526 H 1 <0> 0.0682 5 C4 -2.1442 -0.4757 1.3950 C.3 1 <0> -0.1507 6 C5 -2.9177 1.6430 2.4698 C.3 1 <0> -0.1158 7 C6 -4.3849 1.2132 2.4108 C.3 1 <0> -0.1211 8 C7 -5.1385 1.8066 3.6029 C.3 1 <0> -0.1205 9 C8 -6.6057 1.3767 3.5440 C.3 1 <0> -0.1197 10 C9 -7.3592 1.9701 4.7361 C.3 1 <0> -0.1205 11 C10 -8.8264 1.5403 4.6772 C.3 1 <0> -0.1192 12 C11 -9.5799 2.1336 5.8692 C.3 1 <0> -0.1194 13 C12 -11.0471 1.7038 5.8103 C.3 1 <0> -0.1198 14 C13 -11.8006 2.2972 7.0024 C.3 1 <0> -0.0989 15 C14 -13.2678 1.8674 6.9435 C.3 1 <0> -0.1582 16 C15 -14.0100 2.4518 8.1176 C.2 1 <0> 0.4568 17 O1 -13.4254 3.1414 8.9193 O.co2 1 <0> -0.6426 18 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0559 19 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0514 20 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0525 21 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0603 22 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0601 23 H7 -3.1668 -0.8530 1.4028 H 1 <0> 0.0567 24 H8 -1.6074 -0.8984 0.5458 H 1 <0> 0.0539 25 H9 -1.6441 -0.7624 2.3201 H 1 <0> 0.0528 26 H10 -2.4710 1.2843 3.3970 H 1 <0> 0.0607 27 H11 -2.8560 2.7307 2.4337 H 1 <0> 0.0602 28 H12 -4.8317 1.5719 1.4836 H 1 <0> 0.0593 29 H13 -4.4467 0.1255 2.4469 H 1 <0> 0.0629 30 H14 -4.6917 1.4478 4.5302 H 1 <0> 0.0598 31 H15 -5.0768 2.8942 3.5669 H 1 <0> 0.0597 32 H16 -7.0524 1.7355 2.6167 H 1 <0> 0.0594 33 H17 -6.6674 0.2891 3.5800 H 1 <0> 0.0593 34 H18 -6.9124 1.6114 5.6633 H 1 <0> 0.0598 35 H19 -7.2975 3.0578 4.7000 H 1 <0> 0.0598 36 H20 -9.2731 1.8990 3.7499 H 1 <0> 0.0586 37 H21 -8.8881 0.4526 4.7132 H 1 <0> 0.0586 38 H22 -9.1332 1.7749 6.7965 H 1 <0> 0.0595 39 H23 -9.5182 3.2213 5.8332 H 1 <0> 0.0595 40 H24 -11.4938 2.0626 4.8830 H 1 <0> 0.0553 41 H25 -11.1088 0.6162 5.8464 H 1 <0> 0.0553 42 H26 -11.3539 1.9385 7.9297 H 1 <0> 0.0583 43 H27 -11.7389 3.3848 6.9664 H 1 <0> 0.0583 44 H28 -13.7146 2.2261 6.0162 H 1 <0> 0.0612 45 H29 -13.3295 0.7797 6.9795 H 1 <0> 0.0612 46 O2 -15.3205 2.2063 8.2729 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 23 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 8 31 1 23 9 10 1 24 9 32 1 25 9 33 1 26 10 11 1 27 10 34 1 28 10 35 1 29 11 12 1 30 11 36 1 31 11 37 1 32 12 13 1 33 12 38 1 34 12 39 1 35 13 14 1 36 13 40 1 37 13 41 1 38 14 15 1 39 14 42 1 40 14 43 1 41 15 16 1 42 15 44 1 43 15 45 1 44 16 17 2 45 16 46 1 @MOLECULE ZINC02008675 21 21 0 0 0 SMALL USER_CHARGES 2-methyl-3,5-dinitro-aniline @ATOM 1 C1 -2.4670 -0.0310 0.5719 C.3 1 <0> -0.1265 2 C2 -1.1714 -0.7393 0.2704 C.ar 1 <0> -0.0589 3 C3 0.0222 -0.0285 0.2539 C.ar 1 <0> 0.2312 4 C4 1.2148 -0.6863 -0.0184 C.ar 1 <0> -0.0967 5 C5 1.2098 -2.0431 -0.2774 C.ar 1 <0> 0.0066 6 C6 0.0193 -2.7462 -0.2663 C.ar 1 <0> -0.0586 7 C7 -1.1700 -2.0943 0.0045 C.ar 1 <0> 0.0094 8 N1 -2.4420 -2.8510 0.0154 N.pl3 1 <0> 0.0214 9 O1 -2.4711 -3.9870 0.4540 O.2 1 <0> -0.1339 10 O2 -3.4597 -2.3379 -0.4143 O.3 1 <0> -0.1303 11 N2 2.4802 -2.7450 -0.5677 N.pl3 1 <0> 0.0251 12 O3 3.5293 -2.1261 -0.5781 O.2 1 <0> -0.1399 13 O4 2.4766 -3.9413 -0.7962 O.3 1 <0> -0.1379 14 N3 0.0237 1.3434 0.5162 N.pl3 1 <0> -0.8522 15 H1 -2.9530 0.2507 -0.3622 H 1 <0> 0.1045 16 H2 -3.1215 -0.6954 1.1361 H 1 <0> 0.0854 17 H3 -2.2635 0.8640 1.1599 H 1 <0> 0.0801 18 H4 2.1449 -0.1376 -0.0279 H 1 <0> 0.1706 19 H5 0.0181 -3.8068 -0.4698 H 1 <0> 0.1751 20 H6 0.8582 1.8378 0.5084 H 1 <0> 0.4135 21 H7 -0.8103 1.8024 0.7024 H 1 <0> 0.4118 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 18 1 11 5 6 ar 12 5 11 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 9 2 17 8 10 1 18 11 12 2 19 11 13 1 20 14 20 1 21 14 21 1 @MOLECULE ZINC04514075 35 37 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 4.5276 8.7316 -3.8235 C.ar 1 <0> 0.3341 2 N1 5.7357 9.1227 -3.4604 N.ar 1 <0> -0.5814 3 C2 6.2073 8.8619 -2.2457 C.ar 1 <0> 0.4406 4 C3 5.3944 8.1442 -1.3516 C.ar 1 <0> -0.0619 5 C4 4.1187 7.7480 -1.7869 C.ar 1 <0> 0.2957 6 N2 3.7302 8.0617 -3.0187 N.ar 1 <0> -0.5343 7 N3 3.5498 7.0798 -0.7323 N.pl3 1 <0> -0.4622 8 C5 4.4574 7.0734 0.2848 C.2 1 <0> 0.2755 9 N4 5.5389 7.6983 -0.0806 N.2 1 <0> -0.4655 10 C6 2.2144 6.4780 -0.7062 C.3 1 <0> 0.2568 11 H1 1.5008 7.1171 -1.2263 H 1 <0> 0.1402 12 C7 2.2446 5.0697 -1.3480 C.3 1 <0> 0.0598 13 H2 1.3066 4.8639 -1.8637 H 1 <0> 0.1050 14 C8 2.4212 4.1168 -0.1447 C.3 1 <0> 0.1464 15 H3 3.3495 3.5529 -0.2371 H 1 <0> 0.0836 16 C9 2.4794 5.0584 1.0785 C.3 1 <0> 0.0577 17 H4 3.5145 5.2851 1.3340 H 1 <0> 0.0823 18 O1 1.7899 6.2551 0.6561 O.3 1 <0> -0.3334 19 C10 1.7636 4.4248 2.2730 C.3 1 <0> 0.0820 20 O2 1.9285 5.2566 3.4233 O.3 1 <0> -0.5841 21 O3 1.3060 3.2294 -0.0408 O.3 1 <0> -0.7330 22 P1 1.4542 1.6266 -0.0791 P.3 1 <0> 2.1151 23 O4 2.1734 1.2269 -1.3092 O.2 1 <0> -1.1546 24 O5 3.3486 4.9503 -2.2475 O.3 1 <0> -0.5349 25 N5 7.4751 9.2746 -1.8748 N.pl3 1 <0> -0.7434 26 H5 4.1809 8.9707 -4.8181 H 1 <0> 0.2020 27 H6 4.3021 6.6167 1.2511 H 1 <0> 0.2266 28 H7 0.7020 4.3224 2.0479 H 1 <0> 0.0709 29 H8 2.1893 3.4412 2.4718 H 1 <0> 0.0959 30 H9 1.4994 4.9156 4.2200 H 1 <0> 0.3767 31 H10 3.2893 5.5268 -3.0216 H 1 <0> 0.3694 32 H11 7.4099 9.8787 -1.0805 H 1 <0> 0.3650 33 H12 8.0266 9.7693 -2.5008 H 1 <0> 0.3671 34 O6 -0.0077 0.9522 -0.0690 O.3 1 <0> -1.1712 35 O7 2.2817 1.1333 1.2108 O.3 1 <0> -1.1884 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 34 1 34 22 35 1 35 24 31 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC02037244 46 45 0 0 0 SMALL USER_CHARGES 12-methyltetradecanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1545 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1207 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0936 4 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0682 5 C4 -0.6410 3.1050 1.3386 C.3 1 <0> -0.1507 6 C5 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1158 7 C6 -0.8547 1.3640 3.7528 C.3 1 <0> -0.1211 8 C7 -0.1896 0.7560 4.9893 C.3 1 <0> -0.1205 9 C8 -0.9805 1.1487 6.2388 C.3 1 <0> -0.1197 10 C9 -0.3154 0.5408 7.4754 C.3 1 <0> -0.1205 11 C10 -1.1063 0.9334 8.7248 C.3 1 <0> -0.1193 12 C11 -0.4413 0.3255 9.9614 C.3 1 <0> -0.1194 13 C12 -1.2322 0.7181 11.2108 C.3 1 <0> -0.1198 14 C13 -0.5671 0.1102 12.4474 C.3 1 <0> -0.0989 15 C14 -1.3580 0.5029 13.6968 C.3 1 <0> -0.1582 16 C15 -0.7029 -0.0959 14.9148 C.2 1 <0> 0.4568 17 O1 0.2942 -0.7678 14.7957 O.co2 1 <0> -0.6426 18 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0559 19 H3 -0.2425 1.2411 -2.1283 H 1 <0> 0.0514 20 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0525 21 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0601 22 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0603 23 H7 -1.1511 3.4565 2.2354 H 1 <0> 0.0566 24 H8 0.4057 3.4074 1.3739 H 1 <0> 0.0528 25 H9 -1.1148 3.5381 0.4577 H 1 <0> 0.0539 26 H10 -0.0472 -0.1146 2.4102 H 1 <0> 0.0602 27 H11 0.9570 1.3444 2.5873 H 1 <0> 0.0607 28 H12 -0.8712 2.4498 3.8460 H 1 <0> 0.0630 29 H13 -1.8754 0.9909 3.6688 H 1 <0> 0.0593 30 H14 -0.1730 -0.3298 4.8962 H 1 <0> 0.0597 31 H15 0.8311 1.1291 5.0733 H 1 <0> 0.0598 32 H16 -0.9971 2.2346 6.3320 H 1 <0> 0.0593 33 H17 -2.0012 0.7756 6.1549 H 1 <0> 0.0594 34 H18 -0.2989 -0.5451 7.3822 H 1 <0> 0.0598 35 H19 0.7053 0.9139 7.5593 H 1 <0> 0.0598 36 H20 -1.1229 2.0193 8.8180 H 1 <0> 0.0586 37 H21 -2.1271 0.5603 8.6409 H 1 <0> 0.0586 38 H22 -0.4247 -0.7604 9.8682 H 1 <0> 0.0595 39 H23 0.5795 0.6986 10.0453 H 1 <0> 0.0595 40 H24 -1.2487 1.8040 11.3040 H 1 <0> 0.0553 41 H25 -2.2529 0.3451 11.1269 H 1 <0> 0.0553 42 H26 -0.5505 -0.9757 12.3542 H 1 <0> 0.0583 43 H27 0.4536 0.4833 12.5313 H 1 <0> 0.0583 44 H28 -1.3746 1.5887 13.7900 H 1 <0> 0.0612 45 H29 -2.3787 0.1298 13.6129 H 1 <0> 0.0612 46 O2 -1.2272 0.1171 16.1319 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 23 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 8 31 1 23 9 10 1 24 9 32 1 25 9 33 1 26 10 11 1 27 10 34 1 28 10 35 1 29 11 12 1 30 11 36 1 31 11 37 1 32 12 13 1 33 12 38 1 34 12 39 1 35 13 14 1 36 13 40 1 37 13 41 1 38 14 15 1 39 14 42 1 40 14 43 1 41 15 16 1 42 15 44 1 43 15 45 1 44 16 17 2 45 16 46 1 @MOLECULE ZINC13424716 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0966 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1222 3 C3 2.3774 1.4303 -0.0130 C.ar 1 <0> -0.0754 4 C4 2.4038 0.0341 -0.0208 C.ar 1 <0> -0.0708 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0816 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1244 7 C7 3.6945 -0.6834 -0.0374 C.2 1 <0> 0.2090 8 C8 3.6864 -2.0423 -0.0503 C.2 1 <0> -0.3165 9 C9 4.9141 -2.7479 -0.0669 C.2 1 <0> 0.4296 10 O1 4.9443 -3.9678 -0.0790 O.2 1 <0> -0.4650 11 C10 6.1530 -1.9519 -0.0693 C.ar 1 <0> -0.2790 12 C11 6.0489 -0.5496 -0.0552 C.ar 1 <0> 0.1972 13 O2 4.8301 0.0318 -0.0449 O.3 1 <0> -0.2120 14 C12 7.2014 0.2203 -0.0572 C.ar 1 <0> -0.2113 15 C13 8.4452 -0.3910 -0.0736 C.ar 1 <0> 0.1901 16 C14 8.5528 -1.7804 -0.0881 C.ar 1 <0> 0.0218 17 C15 7.4110 -2.5656 -0.0858 C.ar 1 <0> 0.2060 18 O3 7.5117 -3.9201 -0.0990 O.3 1 <0> -0.4665 19 O4 9.7814 -2.3670 -0.1045 O.3 1 <0> -0.4693 20 O5 9.5696 0.3710 -0.0759 O.3 1 <0> -0.2991 21 C16 9.3924 1.7889 -0.0610 C.3 1 <0> 0.1985 22 H1 8.7696 2.0685 0.7888 H 1 <0> 0.1150 23 C17 10.7568 2.4728 0.0591 C.3 1 <0> 0.1099 24 H2 10.6195 3.5529 0.1113 H 1 <0> 0.1031 25 C18 11.6042 2.1232 -1.1681 C.3 1 <0> 0.1245 26 H3 11.7833 1.0483 -1.1933 H 1 <0> 0.0814 27 C19 10.8509 2.5469 -2.4327 C.3 1 <0> 0.0654 28 H4 11.4220 2.2519 -3.3130 H 1 <0> 0.0761 29 C20 9.4828 1.8602 -2.4565 C.3 1 <0> -0.0107 30 H5 9.6192 0.7796 -2.4992 H 1 <0> 0.0681 31 O6 8.7584 2.2027 -1.2730 O.3 1 <0> -0.3324 32 C21 8.7119 2.3177 -3.6679 C.2 1 <0> 0.5057 33 O7 9.1131 2.0420 -4.7857 O.co2 1 <0> -0.6832 34 O8 7.6870 2.9636 -3.5301 O.co2 1 <0> -0.6610 35 O9 10.6747 3.9650 -2.4310 O.3 1 <0> -0.5517 36 O10 12.8530 2.8144 -1.0993 O.3 1 <0> -0.5479 37 O11 11.4166 2.0176 1.2421 O.3 1 <0> -0.5443 38 H6 -0.9606 1.9042 0.0260 H 1 <0> 0.1280 39 H7 1.1464 3.1737 0.0078 H 1 <0> 0.1322 40 H8 3.3016 1.9892 -0.0192 H 1 <0> 0.1389 41 H9 1.2173 -1.7605 -0.0194 H 1 <0> 0.1349 42 H10 -0.9265 -0.5555 0.0079 H 1 <0> 0.1315 43 H11 2.7501 -2.5805 -0.0475 H 1 <0> 0.1609 44 H12 7.1302 1.2979 -0.0464 H 1 <0> 0.1654 45 H13 7.5333 -4.3043 -0.9861 H 1 <0> 0.4026 46 H14 10.1439 -2.5451 0.7741 H 1 <0> 0.3865 47 H15 10.2039 4.3038 -3.2047 H 1 <0> 0.3860 48 H16 13.4413 2.6390 -1.8464 H 1 <0> 0.3775 49 H17 10.9324 2.2025 2.0584 H 1 <0> 0.3753 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 40 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 41 1 12 6 42 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 43 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 44 1 25 15 16 ar 26 15 20 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 37 1 39 25 26 1 40 25 27 1 41 25 36 1 42 27 28 1 43 27 29 1 44 27 35 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 2 49 32 34 1 50 35 47 1 51 36 48 1 52 37 49 1 @MOLECULE ZINC13424728 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0410 1.5457 -0.5642 C.ar 1 <0> -0.0605 2 C2 1.1299 2.2665 -0.6436 C.ar 1 <0> -0.1496 3 C3 2.3503 1.6067 -0.7251 C.ar 1 <0> 0.1350 4 C4 2.3951 0.2177 -0.7270 C.ar 1 <0> -0.1475 5 C5 1.2290 -0.5110 -0.6483 C.ar 1 <0> -0.0616 6 C6 -0.0006 0.1486 -0.5657 C.ar 1 <0> -0.0843 7 C7 -1.2520 -0.6276 -0.4804 C.2 1 <0> 0.2082 8 C8 -1.1803 -1.9860 -0.4784 C.2 1 <0> -0.3116 9 C9 -2.3703 -2.7474 -0.3967 C.2 1 <0> 0.4245 10 O1 -2.3432 -3.9675 -0.3921 O.2 1 <0> -0.4557 11 C10 -3.6426 -2.0099 -0.3167 C.ar 1 <0> -0.2706 12 C11 -3.6048 -0.6047 -0.3261 C.ar 1 <0> 0.1880 13 O2 -2.4177 0.0336 -0.4021 O.3 1 <0> -0.2181 14 C12 -4.7904 0.1091 -0.2517 C.ar 1 <0> -0.1931 15 C13 -6.0007 -0.5623 -0.1684 C.ar 1 <0> 0.2414 16 C14 -6.0409 -1.9520 -0.1590 C.ar 1 <0> -0.1747 17 C15 -4.8683 -2.6815 -0.2325 C.ar 1 <0> 0.2300 18 O3 -4.9054 -4.0381 -0.2236 O.3 1 <0> -0.4695 19 C16 -7.3654 -2.6651 -0.0681 C.3 1 <0> 0.1546 20 H1 -7.2335 -3.7128 -0.3382 H 1 <0> 0.1018 21 C17 -7.8990 -2.5704 1.3637 C.3 1 <0> 0.0884 22 H2 -7.2108 -3.0736 2.0430 H 1 <0> 0.0708 23 C18 -9.2724 -3.2448 1.4342 C.3 1 <0> 0.0395 24 H3 -9.6830 -3.1321 2.4376 H 1 <0> 0.0680 25 C19 -10.2081 -2.5799 0.4199 C.3 1 <0> 0.0527 26 H4 -10.3485 -1.5323 0.6861 H 1 <0> 0.0884 27 C20 -9.5854 -2.6743 -0.9754 C.3 1 <0> 0.1110 28 H5 -10.2267 -2.1652 -1.6949 H 1 <0> 0.1162 29 O4 -8.2973 -2.0557 -0.9638 O.3 1 <0> -0.3432 30 C21 -9.4415 -4.1451 -1.3715 C.3 1 <0> 0.0322 31 O5 -9.0043 -4.2322 -2.7292 O.3 1 <0> -0.5705 32 O6 -11.4715 -3.2477 0.4265 O.3 1 <0> -0.5577 33 O7 -9.1394 -4.6337 1.1255 O.3 1 <0> -0.5505 34 O8 -8.0204 -1.1967 1.7382 O.3 1 <0> -0.5172 35 O9 -7.1576 0.1442 -0.0950 O.3 1 <0> -0.4574 36 O10 3.5021 2.3211 -0.8037 O.3 1 <0> -0.4967 37 H6 -0.9886 2.0593 -0.4964 H 1 <0> 0.1406 38 H7 1.0996 3.3461 -0.6428 H 1 <0> 0.1391 39 H8 3.3456 -0.2911 -0.7905 H 1 <0> 0.1410 40 H9 1.2646 -1.5904 -0.6505 H 1 <0> 0.1413 41 H10 -0.2219 -2.4800 -0.5392 H 1 <0> 0.1629 42 H11 -4.7715 1.1889 -0.2582 H 1 <0> 0.1529 43 H12 -4.8579 -4.4270 0.6604 H 1 <0> 0.4007 44 H13 -8.7097 -4.6262 -0.7226 H 1 <0> 0.0843 45 H14 -10.4042 -4.6454 -1.2670 H 1 <0> 0.0581 46 H15 -8.8914 -5.1379 -3.0488 H 1 <0> 0.3795 47 H16 -11.9210 -3.2306 1.2825 H 1 <0> 0.3831 48 H17 -9.9725 -5.1240 1.1513 H 1 <0> 0.3874 49 H18 -8.3539 -1.0617 2.6358 H 1 <0> 0.3712 50 H19 -7.5512 0.3449 -0.9551 H 1 <0> 0.3989 51 H20 3.8952 2.5291 0.0550 H 1 <0> 0.3980 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC14806381 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1088 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1205 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0854 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0878 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0943 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1223 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1538 8 H1 4.4878 -0.0741 0.3917 H 1 <0> 0.0970 9 C8 4.0810 -1.0615 -1.4853 C.3 1 <0> 0.0437 10 H2 3.3019 -1.6836 -1.9257 H 1 <0> 0.1044 11 C9 5.3906 -1.8281 -1.4397 C.2 1 <0> 0.3739 12 O1 6.2658 -1.6451 -2.2605 O.2 1 <0> -0.4218 13 C10 5.5442 -2.8009 -0.3525 C.ar 1 <0> -0.2946 14 C11 6.5946 -3.7322 -0.3677 C.ar 1 <0> 0.2244 15 C12 6.7237 -4.6308 0.6761 C.ar 1 <0> -0.2185 16 C13 5.8168 -4.6099 1.7288 C.ar 1 <0> 0.2005 17 C14 4.7723 -3.6947 1.7464 C.ar 1 <0> -0.1980 18 C15 4.6233 -2.7883 0.7114 C.ar 1 <0> 0.2100 19 O2 3.5965 -1.9062 0.7284 O.3 1 <0> -0.2885 20 O3 5.9529 -5.4930 2.7497 O.3 1 <0> -0.4893 21 O4 7.4760 -3.7510 -1.3982 O.3 1 <0> -0.4788 22 O5 4.2412 0.1332 -2.2529 O.3 1 <0> -0.5320 23 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1249 24 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1271 25 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1262 26 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1269 27 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1259 28 H8 7.5298 -5.3496 0.6726 H 1 <0> 0.1477 29 H9 4.0740 -3.6906 2.5702 H 1 <0> 0.1510 30 H10 6.5051 -5.1725 3.4760 H 1 <0> 0.4039 31 H11 8.2469 -3.1823 -1.2668 H 1 <0> 0.4044 32 H12 4.4757 -0.0222 -3.1781 H 1 <0> 0.3950 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 @MOLECULE ZINC30731379 50 50 0 0 0 SMALL USER_CHARGES (2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethyl-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 -1.3788 1.9839 -5.3489 C.3 1 <0> -0.1204 2 C2 -0.6379 0.6849 -5.1624 C.2 1 <0> -0.1234 3 C3 -0.2232 0.3088 -3.9185 C.2 1 <0> -0.0881 4 C4 -0.4864 1.1313 -2.8128 C.2 1 <0> -0.1621 5 C5 -0.0712 0.7548 -1.5676 C.2 1 <0> -0.0704 6 C6 -0.3344 1.5772 -0.4620 C.2 1 <0> -0.0891 7 C7 0.0803 1.2012 0.7817 C.2 1 <0> -0.1443 8 C8 -0.0446 2.0933 1.8660 C.2 1 <0> 0.4711 9 O1 -0.4170 3.2365 1.6741 O.co2 1 <0> -0.6138 10 O2 0.2489 1.6800 3.1178 O.co2 1 <0> -0.7588 11 C9 -1.0752 2.8762 -0.6485 C.3 1 <0> -0.1873 12 C10 -0.3741 -0.1396 -6.2708 C.2 1 <0> -0.0950 13 C11 -0.7871 0.2350 -7.5097 C.2 1 <0> -0.1346 14 C12 -0.4697 -0.5666 -8.6353 C.2 1 <0> -0.0634 15 C13 -0.8950 -1.8186 -8.6494 C.2 1 <0> -0.1149 16 C14 -0.6285 -2.7761 -9.7743 C.3 1 <0> -0.0771 17 C15 -0.1886 -2.0122 -11.0249 C.3 1 <0> -0.1225 18 C16 0.9301 -1.0391 -10.6333 C.3 1 <0> -0.1102 19 C17 0.3352 0.0521 -9.7410 C.3 1 <0> -0.0184 20 C18 -0.5682 0.9574 -10.5807 C.3 1 <0> -0.1394 21 C19 1.4666 0.8874 -9.1385 C.3 1 <0> -0.1394 22 C20 -1.6976 -2.3101 -7.4725 C.3 1 <0> 0.0998 23 O3 -2.9843 -2.7413 -7.9201 O.3 1 <0> -0.5999 24 H1 -1.6288 2.1140 -6.4122 H 1 <0> 0.0630 25 H2 -0.7444 2.8188 -5.0165 H 1 <0> 0.0673 26 H3 -2.3040 1.9670 -4.7541 H 1 <0> 0.0666 27 H4 0.3176 -0.6394 -3.7823 H 1 <0> 0.1113 28 H5 -1.0272 2.0795 -2.9489 H 1 <0> 0.1228 29 H6 0.4696 -0.1933 -1.4315 H 1 <0> 0.1119 30 H7 0.5122 0.2018 0.9387 H 1 <0> 0.1079 31 H8 -1.1858 3.3781 0.3240 H 1 <0> 0.1624 32 H9 -2.0701 2.6734 -1.0717 H 1 <0> 0.0393 33 H10 -0.5105 3.5252 -1.3340 H 1 <0> 0.0459 34 H11 0.1666 -1.0878 -6.1346 H 1 <0> 0.1120 35 H12 -1.3677 1.1602 -7.6395 H 1 <0> 0.1254 36 H13 0.1686 -3.4747 -9.4800 H 1 <0> 0.0687 37 H14 -1.5453 -3.3402 -10.0007 H 1 <0> 0.0766 38 H15 0.1799 -2.7238 -11.7785 H 1 <0> 0.0634 39 H16 -1.0442 -1.4551 -11.4342 H 1 <0> 0.0668 40 H17 1.7151 -1.5833 -10.0877 H 1 <0> 0.0644 41 H18 1.3590 -0.5891 -11.5408 H 1 <0> 0.0654 42 H19 0.0200 1.4118 -11.3916 H 1 <0> 0.0572 43 H20 -0.9874 1.7499 -9.9433 H 1 <0> 0.0563 44 H21 -1.3866 0.3614 -11.0108 H 1 <0> 0.0579 45 H22 2.0577 1.3417 -9.9473 H 1 <0> 0.0551 46 H23 2.1151 0.2409 -8.5290 H 1 <0> 0.0552 47 H24 1.0404 1.6801 -8.5060 H 1 <0> 0.0606 48 H25 -1.1734 -3.1524 -6.9973 H 1 <0> 0.0417 49 H26 -1.8171 -1.4947 -6.7439 H 1 <0> 0.0711 50 H27 -3.7144 -3.1352 -7.1977 H 1 <0> 0.4052 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 12 1 7 3 4 1 8 3 27 1 9 4 5 2 10 4 28 1 11 5 6 1 12 5 29 1 13 6 7 2 14 6 11 1 15 7 8 1 16 7 30 1 17 8 9 2 18 8 10 1 19 11 31 1 20 11 32 1 21 11 33 1 22 12 13 2 23 12 34 1 24 13 14 1 25 13 35 1 26 14 19 1 27 14 15 2 28 15 16 1 29 15 22 1 30 16 17 1 31 16 36 1 32 16 37 1 33 17 18 1 34 17 38 1 35 17 39 1 36 18 19 1 37 18 40 1 38 18 41 1 39 19 20 1 40 19 21 1 41 20 42 1 42 20 43 1 43 20 44 1 44 21 45 1 45 21 46 1 46 21 47 1 47 22 23 1 48 22 48 1 49 22 49 1 50 23 50 1 @MOLECULE ZINC00058176 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1063 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2315 3 N1 0.0060 -0.6712 -1.1131 N.2 1 <0> -0.5099 4 C3 -0.0149 -2.1245 -1.1872 C.3 1 <0> 0.0434 5 C4 0.7509 -2.7893 -0.0420 C.3 1 <0> -0.0765 6 C5 0.3758 -2.1012 1.2456 C.2 1 <0> -0.1319 7 C6 0.0244 -0.7721 1.2546 C.2 1 <0> 0.0286 8 N2 -0.2653 -0.3900 2.5406 N.pl3 1 <0> -0.5557 9 H1 -0.5450 0.4958 2.8197 H 1 <0> 0.4219 10 C7 -0.0931 -1.4703 3.3620 C.ar 1 <0> 0.1150 11 C8 0.3059 -2.5678 2.5549 C.ar 1 <0> -0.1034 12 C9 0.5587 -3.8256 3.1259 C.ar 1 <0> -0.0468 13 C10 0.3888 -3.9429 4.4802 C.ar 1 <0> -0.1691 14 C11 -0.0162 -2.8730 5.2711 C.ar 1 <0> 0.1315 15 C12 -0.2515 -1.6173 4.7369 C.ar 1 <0> -0.1572 16 O1 -0.1646 -3.0617 6.6083 O.3 1 <0> -0.4994 17 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0872 18 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0881 19 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0711 20 H5 -1.0507 -2.4628 -1.1603 H 1 <0> 0.0808 21 H6 0.4291 -2.4345 -2.1332 H 1 <0> 0.0982 22 H7 0.4823 -3.8441 0.0146 H 1 <0> 0.0880 23 H8 1.8230 -2.6897 -0.2117 H 1 <0> 0.0787 24 H9 0.8733 -4.6646 2.5231 H 1 <0> 0.1363 25 H10 0.5751 -4.8979 4.9490 H 1 <0> 0.1281 26 H11 -0.5624 -0.7921 5.3604 H 1 <0> 0.1360 27 H12 0.6369 -2.8896 7.1212 H 1 <0> 0.3918 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 1 6 2 3 2 7 3 4 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 6 1 12 5 22 1 13 5 23 1 14 6 11 1 15 6 7 2 16 7 8 1 17 8 9 1 18 8 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 12 13 ar 23 12 24 1 24 13 14 ar 25 13 25 1 26 14 15 ar 27 14 16 1 28 15 26 1 29 16 27 1 @MOLECULE ZINC03860193 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3383 0.0094 C.2 1 <0> -0.1916 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1916 3 C3 -1.2673 -0.7602 0.0101 C.2 1 <0> 0.5117 4 O1 -2.3341 -0.1635 0.0235 O.co2 1 <0> -0.7046 5 O2 -1.2507 -1.9825 0.0034 O.co2 1 <0> -0.7143 6 C4 1.2533 2.0944 0.0013 C.2 1 <0> 0.5117 7 O3 2.3200 1.4977 -0.0121 O.co2 1 <0> -0.7046 8 O4 1.2367 3.3167 0.0081 O.co2 1 <0> -0.7144 9 H1 -0.9587 1.8655 0.0167 H 1 <0> 0.0988 10 H2 0.9446 -0.5313 -0.0098 H 1 <0> 0.0988 @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 5 1 8 6 7 2 9 6 8 1 @MOLECULE ZINC00967396 14 13 0 0 0 SMALL USER_CHARGES 3-methylbut-2-enoic acid @ATOM 1 C1 -0.0262 4.1629 0.1255 C.3 1 <0> -0.0996 2 C2 -1.3184 3.3875 0.1272 C.2 1 <0> -0.1228 3 C3 -1.3192 2.0950 -0.1900 C.2 1 <0> -0.1914 4 C4 -0.0926 1.4610 -0.6930 C.2 1 <0> 0.4755 5 O1 0.8907 2.1373 -0.9226 O.co2 1 <0> -0.6309 6 C5 -2.6096 4.0756 0.4880 C.3 1 <0> -0.1105 7 H1 0.1889 4.5083 -0.8857 H 1 <0> 0.0613 8 H2 -0.1167 5.0213 0.7911 H 1 <0> 0.0309 9 H3 0.7838 3.5199 0.4698 H 1 <0> 0.0870 10 H4 -2.2214 1.5120 -0.0777 H 1 <0> 0.0994 11 H5 -3.4301 3.3600 0.4343 H 1 <0> 0.0556 12 H6 -2.5392 4.4723 1.5008 H 1 <0> 0.0575 13 H7 -2.7935 4.8923 -0.2101 H 1 <0> 0.0605 14 O2 -0.0599 0.1302 -0.9049 O.co2 1 <0> -0.7725 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 10 1 9 4 5 2 10 4 14 1 11 6 11 1 12 6 12 1 13 6 13 1 @MOLECULE ZINC01712891 32 31 0 0 0 SMALL USER_CHARGES 2-amino-4-(3-amino-3-carboxy-propyl)disulfanyl-butanoic acid @ATOM 1 C1 -1.3371 -1.6329 -2.7513 C.3 1 <0> -0.1302 2 C2 -2.1223 -0.4744 -2.1329 C.3 1 <0> -0.1309 3 S1 -1.9531 -0.5248 -0.3275 S.3 1 <0> -0.1220 4 S2 0.0021 -0.0041 0.0020 S.3 1 <0> -0.0863 5 C3 -0.0225 1.8097 0.0120 C.3 1 <0> -0.1294 6 C4 -0.7387 2.3032 1.2708 C.3 1 <0> -0.1248 7 C5 -0.7594 3.8330 1.2792 C.3 1 <0> -0.0150 8 H1 0.2584 4.2107 1.1819 H 1 <0> 0.1427 9 C6 -1.3543 4.3202 2.5753 C.2 1 <0> 0.4541 10 O1 -2.5080 4.6771 2.6140 O.co2 1 <0> -0.6150 11 C7 -1.4798 -1.5904 -4.2740 C.3 1 <0> -0.0131 12 H2 -1.1712 -0.6114 -4.6407 H 1 <0> 0.1382 13 C8 -0.6090 -2.6550 -4.8900 C.2 1 <0> 0.4557 14 O2 -1.0958 -3.7012 -5.2480 O.co2 1 <0> -0.6113 15 H3 -0.2846 -1.5428 -2.4823 H 1 <0> 0.1208 16 H4 -1.7284 -2.5784 -2.3759 H 1 <0> 0.0991 17 H5 -3.1748 -0.5645 -2.4018 H 1 <0> 0.1071 18 H6 -1.7310 0.4711 -2.5083 H 1 <0> 0.0981 19 H7 1.0001 2.1870 0.0043 H 1 <0> 0.1324 20 H8 -0.5497 2.1708 -0.8711 H 1 <0> 0.0806 21 H9 -1.7613 1.9259 1.2785 H 1 <0> 0.0916 22 H10 -0.2115 1.9421 2.1539 H 1 <0> 0.1264 23 H11 -1.1573 4.0589 -0.7280 H 1 <0> 0.4153 24 H12 -2.5199 3.9811 0.2223 H 1 <0> 0.4341 25 H13 -3.0143 -1.7447 -5.6378 H 1 <0> 0.4360 26 H14 -3.1917 -2.7334 -4.3123 H 1 <0> 0.4375 27 O3 -0.6025 4.3577 3.6866 O.co2 1 <0> -0.6958 28 N1 -1.5698 4.3428 0.1591 N.4 1 <0> -0.6272 29 H15 -1.5981 5.3683 0.2023 H 1 <0> 0.4396 30 O4 0.7075 -2.4408 -5.0410 O.co2 1 <0> -0.6975 31 N2 -2.8927 -1.8124 -4.6287 N.4 1 <0> -0.6275 32 H16 -3.4715 -1.0973 -4.1728 H 1 <0> 0.4168 @BOND 1 1 2 1 2 1 11 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 1 17 7 9 1 18 7 28 1 19 9 10 2 20 9 27 1 21 11 12 1 22 11 13 1 23 11 31 1 24 13 14 2 25 13 30 1 26 23 28 1 27 24 28 1 28 25 31 1 29 26 31 1 30 28 29 1 31 31 32 1 @MOLECULE ZINC04556975 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-pyrimidine-2,4-dione @ATOM 1 C1 0.0146 5.2749 0.0293 C.3 1 <0> 0.0808 2 N1 -0.0046 3.8101 0.0216 N.am 1 <0> -0.5586 3 C2 -1.1825 3.1539 0.0293 C.2 1 <0> 0.5468 4 O1 -2.2310 3.7733 0.0422 O.2 1 <0> -0.5187 5 C3 -1.1891 1.7382 0.0171 C.2 1 <0> -0.2951 6 C4 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1898 7 N2 1.1611 1.7793 0.0005 N.am 1 <0> -0.5220 8 C5 1.1537 3.1246 0.0074 C.2 1 <0> 0.6909 9 O2 2.2082 3.7298 0.0001 O.2 1 <0> -0.4972 10 C6 2.4377 1.0607 -0.0145 C.3 1 <0> 0.3032 11 H1 2.5260 0.4645 -0.9227 H 1 <0> 0.1163 12 C7 2.5626 0.1601 1.2343 C.3 1 <0> 0.0686 13 H2 2.2964 -0.8687 0.9915 H 1 <0> 0.0950 14 C8 4.0559 0.2566 1.6190 C.3 1 <0> 0.0476 15 H3 4.5280 -0.7245 1.5663 H 1 <0> 0.0883 16 C9 4.6566 1.2041 0.5570 C.3 1 <0> 0.0379 17 H4 5.0889 0.6301 -0.2626 H 1 <0> 0.0908 18 O3 3.5387 1.9896 0.0888 O.3 1 <0> -0.3005 19 C10 5.7160 2.1091 1.1890 C.3 1 <0> 0.0844 20 O4 6.3401 2.8945 0.1713 O.3 1 <0> -0.5622 21 O5 4.2011 0.8139 2.9267 O.3 1 <0> -0.5401 22 O6 1.7375 0.6531 2.2918 O.3 1 <0> -0.5302 23 H5 0.0099 5.6437 -0.9964 H 1 <0> 0.0724 24 H6 -0.8659 5.6471 0.5532 H 1 <0> 0.0921 25 H7 0.9139 5.6239 0.5368 H 1 <0> 0.0900 26 H8 -2.1227 1.1953 0.0189 H 1 <0> 0.1723 27 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1735 28 H10 5.2434 2.7678 1.9176 H 1 <0> 0.0670 29 H11 6.4673 1.4962 1.6869 H 1 <0> 0.0587 30 H12 7.0243 3.4933 0.5006 H 1 <0> 0.3845 31 H13 5.1191 0.8973 3.2190 H 1 <0> 0.3837 32 H14 1.7775 0.1248 3.1008 H 1 <0> 0.3903 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 am 6 2 3 am 7 3 4 2 8 3 5 1 9 5 6 2 10 5 26 1 11 6 7 1 12 6 27 1 13 7 8 am 14 7 10 1 15 8 9 2 16 10 11 1 17 10 18 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 22 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC04534215 38 40 0 0 0 SMALL USER_CHARGES 2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 8.5947 2.0790 -4.2776 C.ar 1 <0> -0.1223 2 C2 8.4341 1.4285 -5.4812 C.ar 1 <0> -0.0549 3 C3 7.2116 0.8659 -5.8247 C.ar 1 <0> -0.1212 4 C4 6.1416 0.9433 -4.9595 C.ar 1 <0> 0.0521 5 C5 6.2919 1.5921 -3.7314 C.ar 1 <0> -0.1013 6 C6 7.5297 2.1646 -3.3866 C.ar 1 <0> 0.1411 7 N1 7.3874 2.7209 -2.1349 N.pl3 1 <0> -0.5771 8 H1 8.0874 3.1821 -1.6469 H 1 <0> 0.4261 9 C7 6.1043 2.5256 -1.6808 C.2 1 <0> -0.0107 10 C8 5.3928 1.8528 -2.6022 C.2 1 <0> 0.0520 11 O1 4.0866 1.4791 -2.5032 O.3 1 <0> -0.2659 12 C9 3.3990 1.8357 -1.3023 C.3 1 <0> 0.2254 13 H2 3.9928 1.5333 -0.4398 H 1 <0> 0.0642 14 C10 2.0421 1.1279 -1.2616 C.3 1 <0> 0.0672 15 H3 2.1946 0.0489 -1.2414 H 1 <0> 0.0727 16 C11 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0799 17 H4 1.8400 1.2460 0.8824 H 1 <0> 0.0792 18 C12 1.1466 3.0871 -0.0035 C.3 1 <0> 0.0904 19 H5 0.6586 3.4092 0.9164 H 1 <0> 0.0744 20 C13 2.5380 3.7192 -0.0928 C.3 1 <0> 0.1121 21 H6 3.1206 3.4414 0.7856 H 1 <0> 0.0791 22 O2 3.1981 3.2502 -1.2703 O.3 1 <0> -0.3623 23 C14 2.4039 5.2421 -0.1554 C.3 1 <0> 0.0896 24 O3 3.7030 5.8364 -0.1226 O.3 1 <0> -0.5701 25 O4 0.3642 3.4938 -1.1281 O.3 1 <0> -0.5277 26 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5462 27 O6 1.2835 1.4827 -2.4195 O.3 1 <0> -0.5205 28 Cl1 4.6154 0.2390 -5.3935 Cl 1 <0> -0.0334 29 Br1 7.0144 -0.0116 -7.4882 Br 1 <0> -0.0284 30 H7 9.5504 2.5113 -4.0205 H 1 <0> 0.1402 31 H8 9.2651 1.3616 -6.1678 H 1 <0> 0.1473 32 H9 5.7252 2.8615 -0.7269 H 1 <0> 0.1754 33 H10 1.8983 5.5246 -1.0788 H 1 <0> 0.0704 34 H11 1.8230 5.5910 0.6983 H 1 <0> 0.0641 35 H12 3.6945 6.8027 -0.1590 H 1 <0> 0.3843 36 H13 -0.5299 3.1257 -1.1389 H 1 <0> 0.3854 37 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3872 38 H15 1.7034 1.2371 -3.2552 H 1 <0> 0.3824 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 28 1 10 5 10 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 32 1 17 10 11 1 18 11 12 1 19 12 13 1 20 12 22 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 27 1 25 16 17 1 26 16 18 1 27 16 26 1 28 18 19 1 29 18 20 1 30 18 25 1 31 20 21 1 32 20 22 1 33 20 23 1 34 23 24 1 35 23 33 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 40 27 38 1 @MOLECULE ZINC04556976 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-pyrimidine-2,4-dione @ATOM 1 C1 -5.4560 3.6679 -5.5111 C.3 1 <0> 0.0783 2 N1 -4.7143 3.5136 -4.2572 N.am 1 <0> -0.5559 3 C2 -4.7999 4.4645 -3.3050 C.2 1 <0> 0.5451 4 O1 -5.4911 5.4514 -3.4824 O.2 1 <0> -0.5101 5 C3 -4.0785 4.3052 -2.0973 C.2 1 <0> -0.2873 6 C4 -3.3231 3.1996 -1.9243 C.2 1 <0> 0.1657 7 N2 -3.2590 2.2604 -2.9174 N.am 1 <0> -0.5468 8 C5 -3.9498 2.4235 -4.0603 C.2 1 <0> 0.6950 9 O2 -3.8822 1.5743 -4.9279 O.2 1 <0> -0.5231 10 C6 -2.4354 1.0632 -2.7318 C.3 1 <0> 0.3045 11 H1 -2.9821 0.1818 -3.0669 H 1 <0> 0.1506 12 C7 -1.1238 1.2008 -3.5291 C.3 1 <0> 0.0885 13 H2 -1.1042 2.1464 -4.0710 H 1 <0> 0.0882 14 C8 -0.0172 1.1733 -2.4469 C.3 1 <0> 0.0448 15 H3 0.7606 1.9044 -2.6673 H 1 <0> 0.0927 16 C9 -0.8019 1.5683 -1.1700 C.3 1 <0> 0.0286 17 H4 -0.9218 2.6502 -1.1125 H 1 <0> 0.0949 18 O3 -2.0819 0.9235 -1.3441 O.3 1 <0> -0.3264 19 C10 -0.0975 1.0387 0.0807 C.3 1 <0> 0.0784 20 O4 -0.8042 1.4717 1.2448 O.3 1 <0> -0.5639 21 O5 0.5392 -0.1367 -2.3187 O.3 1 <0> -0.5328 22 O6 -0.9691 0.1030 -4.4307 O.3 1 <0> -0.5249 23 H5 -6.4432 3.2178 -5.4071 H 1 <0> 0.0755 24 H6 -5.5624 4.7278 -5.7422 H 1 <0> 0.0947 25 H7 -4.9141 3.1730 -6.3170 H 1 <0> 0.0926 26 H8 -4.1347 5.0562 -1.3232 H 1 <0> 0.1744 27 H9 -2.7687 3.0591 -1.0081 H 1 <0> 0.1805 28 H10 -0.0771 -0.0507 0.0523 H 1 <0> 0.0682 29 H11 0.9229 1.4206 0.1122 H 1 <0> 0.0676 30 H12 -0.4129 1.1719 2.0767 H 1 <0> 0.3890 31 H13 1.1727 -0.2257 -1.5935 H 1 <0> 0.3827 32 H14 -0.1331 0.1080 -4.9167 H 1 <0> 0.3909 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 am 6 2 3 am 7 3 4 2 8 3 5 1 9 5 6 2 10 5 26 1 11 6 7 1 12 6 27 1 13 7 8 am 14 7 10 1 15 8 9 2 16 10 11 1 17 10 18 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 22 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC08382216 30 32 0 0 0 SMALL USER_CHARGES 1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]pyrimidine-2,4-dione @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3013 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1902 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5354 4 C3 2.3379 0.0462 -0.0196 C.2 1 <0> 0.6854 5 O1 3.3978 -0.5494 -0.0325 O.2 1 <0> -0.4920 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6654 7 H1 1.2078 -1.6493 -0.0187 H 1 <0> 0.4342 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5527 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5256 10 C5 3.6034 2.1217 -0.0214 C.3 1 <0> 0.3146 11 H2 3.6782 2.7719 0.8502 H 1 <0> 0.1298 12 C6 3.7545 2.9170 -1.3013 C.3 1 <0> -0.0217 13 H3 3.5038 2.2876 -2.1552 H 1 <0> 0.0972 14 C7 5.3086 3.1507 -1.2633 C.3 1 <0> -0.0014 15 H4 5.5453 3.8457 -0.4577 H 1 <0> 0.1086 16 C8 5.7767 1.7618 -0.9004 C.3 1 <0> 0.0972 17 H5 6.7114 1.8122 -0.3420 H 1 <0> 0.1222 18 O3 4.7275 1.1975 -0.0716 O.3 1 <0> -0.3067 19 C9 5.9620 0.9197 -2.1643 C.3 1 <0> 0.0733 20 O4 6.4654 -0.3694 -1.8083 O.3 1 <0> -0.5595 21 O5 5.5456 3.7633 -2.5149 O.3 1 <0> -0.6350 22 P1 4.3330 4.8771 -2.5178 P.3 1 <0> 2.0806 23 O6 3.7713 5.0388 -3.8775 O.2 1 <0> -1.0186 24 O7 3.2278 4.2030 -1.5068 O.3 1 <0> -0.6399 25 H6 -0.9556 1.9460 0.0172 H 1 <0> 0.1744 26 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1867 27 H8 5.0030 0.8082 -2.6704 H 1 <0> 0.0471 28 H9 6.6688 1.4146 -2.8303 H 1 <0> 0.0732 29 H10 6.6074 -0.9582 -2.5621 H 1 <0> 0.3773 30 O8 4.8523 6.2890 -1.9443 O.3 1 <0> -1.0422 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 24 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 30 1 @MOLECULE ZINC01712893 32 31 0 0 0 SMALL USER_CHARGES 2-amino-4-(3-amino-3-carboxy-propyl)disulfanyl-butanoic acid @ATOM 1 C1 2.3342 2.1688 -1.3642 C.3 1 <0> -0.1259 2 C2 1.7282 2.5085 -0.0010 C.3 1 <0> -0.1283 3 S1 -0.0257 2.0457 0.0133 S.3 1 <0> -0.1053 4 S2 0.0021 -0.0041 0.0020 S.3 1 <0> -0.1054 5 C3 0.1782 -0.4502 1.7515 C.3 1 <0> -0.1283 6 C4 -1.1163 -0.1165 2.4957 C.3 1 <0> -0.1259 7 C5 -0.9678 -0.4928 3.9712 C.3 1 <0> -0.0150 8 H1 -0.6780 -1.5404 4.0516 H 1 <0> 0.1421 9 C6 -2.2812 -0.2792 4.6787 C.2 1 <0> 0.4533 10 O1 -2.4573 0.7184 5.3373 O.co2 1 <0> -0.6136 11 C7 3.8135 2.5591 -1.3762 C.3 1 <0> -0.0150 12 H2 3.9142 3.6102 -1.1055 H 1 <0> 0.1421 13 C8 4.3799 2.3391 -2.7553 C.2 1 <0> 0.4533 14 O2 5.0256 1.3456 -2.9917 O.co2 1 <0> -0.6135 15 H3 2.2393 1.0985 -1.5475 H 1 <0> 0.0927 16 H4 1.8069 2.7191 -2.1435 H 1 <0> 0.1271 17 H5 1.8231 3.5788 0.1823 H 1 <0> 0.1304 18 H6 2.2555 1.9582 0.7783 H 1 <0> 0.0767 19 H7 0.3807 -1.5179 1.8355 H 1 <0> 0.1304 20 H8 1.0036 0.1117 2.1884 H 1 <0> 0.0767 21 H9 -1.3189 0.9512 2.4116 H 1 <0> 0.0927 22 H10 -1.9418 -0.6784 2.0587 H 1 <0> 0.1271 23 H11 0.9681 0.1772 4.1756 H 1 <0> 0.4129 24 H12 -0.1812 1.3264 4.5282 H 1 <0> 0.4352 25 H13 4.2283 1.9094 0.5328 H 1 <0> 0.4129 26 H14 4.4681 0.7524 -0.6375 H 1 <0> 0.4352 27 O3 -3.2552 -1.1971 4.5773 O.co2 1 <0> -0.6951 28 N1 0.0632 0.3412 4.6137 N.4 1 <0> -0.6271 29 H15 0.1236 0.0962 5.6090 H 1 <0> 0.4399 30 O4 4.1671 3.2468 -3.7209 O.co2 1 <0> -0.6952 31 N2 4.5696 1.7406 -0.4120 N.4 1 <0> -0.6271 32 H16 5.5633 1.9947 -0.4596 H 1 <0> 0.4399 @BOND 1 1 2 1 2 1 11 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 1 17 7 9 1 18 7 28 1 19 9 10 2 20 9 27 1 21 11 12 1 22 11 13 1 23 11 31 1 24 13 14 2 25 13 30 1 26 23 28 1 27 24 28 1 28 25 31 1 29 26 31 1 30 28 29 1 31 31 32 1 @MOLECULE ZINC04534216 38 40 0 0 0 SMALL USER_CHARGES 2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.0229 -0.2667 -5.9844 C.ar 1 <0> -0.1213 2 C2 1.1032 -0.9474 -6.3916 C.ar 1 <0> -0.0565 3 C3 2.0101 -1.4373 -5.4608 C.ar 1 <0> -0.1209 4 C4 1.7952 -1.2481 -4.1126 C.ar 1 <0> 0.0506 5 C5 0.6602 -0.5550 -3.6847 C.ar 1 <0> -0.1011 6 C6 -0.2603 -0.0645 -4.6286 C.ar 1 <0> 0.1400 7 N1 -1.2684 0.5604 -3.9288 N.pl3 1 <0> -0.5766 8 H1 -2.0382 0.9946 -4.3284 H 1 <0> 0.4259 9 C7 -1.0203 0.4770 -2.5789 C.2 1 <0> -0.0038 10 C8 0.1287 -0.1885 -2.3676 C.2 1 <0> 0.0475 11 O1 0.6948 -0.4649 -1.1598 O.3 1 <0> -0.3031 12 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2139 13 H2 -1.0204 -0.3814 -0.0107 H 1 <0> 0.1113 14 C10 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0687 15 H3 0.7722 -1.5985 1.2315 H 1 <0> 0.0763 16 C11 2.1334 0.0727 1.2986 C.3 1 <0> 0.0825 17 H4 2.6999 -0.2842 0.4385 H 1 <0> 0.0863 18 C12 2.0458 1.6014 1.2560 C.3 1 <0> 0.0933 19 H5 3.0505 2.0232 1.2292 H 1 <0> 0.0711 20 C13 1.2791 2.0260 0.0007 C.3 1 <0> 0.1066 21 H6 1.8242 1.7010 -0.8855 H 1 <0> 0.0857 22 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3531 23 C14 1.1351 3.5491 -0.0184 C.3 1 <0> 0.0898 24 O3 0.5220 3.9542 -1.2440 O.3 1 <0> -0.5672 25 O4 1.3606 2.0731 2.4179 O.3 1 <0> -0.5332 26 O5 2.7834 -0.3354 2.5040 O.3 1 <0> -0.5526 27 O6 -0.0050 -0.0958 2.4185 O.3 1 <0> -0.5151 28 Cl1 2.9323 -1.8613 -2.9530 Cl 1 <0> -0.0367 29 Br1 3.5484 -2.3683 -6.0463 Br 1 <0> -0.0293 30 H7 -0.7211 0.1100 -6.7173 H 1 <0> 0.1398 31 H8 1.2830 -1.1013 -7.4453 H 1 <0> 0.1468 32 H9 -1.6534 0.8845 -1.8047 H 1 <0> 0.1790 33 H10 0.5151 3.8660 0.8201 H 1 <0> 0.0674 34 H11 2.1202 4.0082 0.0642 H 1 <0> 0.0611 35 H12 0.3991 4.9099 -1.3252 H 1 <0> 0.3815 36 H13 1.7899 1.8355 3.2512 H 1 <0> 0.3842 37 H14 2.8672 -1.2939 2.6006 H 1 <0> 0.3854 38 H15 -0.9131 -0.4261 2.4554 H 1 <0> 0.3759 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 28 1 10 5 10 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 32 1 17 10 11 1 18 11 12 1 19 12 13 1 20 12 22 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 27 1 25 16 17 1 26 16 18 1 27 16 26 1 28 18 19 1 29 18 20 1 30 18 25 1 31 20 21 1 32 20 22 1 33 20 23 1 34 23 24 1 35 23 33 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 40 27 38 1 @MOLECULE ZINC04556977 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-pyrimidine-2,4-dione @ATOM 1 C1 4.5991 5.9387 1.9605 C.3 1 <0> 0.0799 2 N1 3.4814 5.0085 2.1381 N.am 1 <0> -0.5590 3 C2 3.0810 4.6691 3.3801 C.2 1 <0> 0.5454 4 O1 3.6440 5.1326 4.3554 O.2 1 <0> -0.5156 5 C3 1.9997 3.7693 3.5398 C.2 1 <0> -0.2874 6 C4 1.3926 3.2704 2.4418 C.2 1 <0> 0.1711 7 N2 1.8294 3.6401 1.1989 N.am 1 <0> -0.5374 8 C5 2.8615 4.4921 1.0607 C.2 1 <0> 0.6875 9 O2 3.2364 4.8037 -0.0532 O.2 1 <0> -0.4905 10 C6 1.1711 3.0984 0.0075 C.3 1 <0> 0.3109 11 H1 0.1213 3.3914 -0.0038 H 1 <0> 0.1176 12 C7 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0656 13 H2 1.8704 1.2178 0.8518 H 1 <0> 0.0961 14 C8 2.0203 1.2444 -1.3274 C.3 1 <0> 0.0492 15 H3 1.5853 0.3711 -1.8134 H 1 <0> 0.0925 16 C9 1.7597 2.5268 -2.1580 C.3 1 <0> 0.0444 17 H4 0.7729 2.4940 -2.6198 H 1 <0> 0.0952 18 O3 1.8267 3.5833 -1.1762 O.3 1 <0> -0.3016 19 C10 2.8445 2.7098 -3.2213 C.3 1 <0> 0.0822 20 O4 2.5741 3.8905 -3.9794 O.3 1 <0> -0.5595 21 O5 3.4192 1.0573 -1.1036 O.3 1 <0> -0.5451 22 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5442 23 H5 4.9748 6.2458 2.9366 H 1 <0> 0.1015 24 H6 5.3961 5.4468 1.4029 H 1 <0> 0.0772 25 H7 4.2582 6.8156 1.4101 H 1 <0> 0.0780 26 H8 1.6647 3.4861 4.5267 H 1 <0> 0.1750 27 H9 0.5659 2.5830 2.5441 H 1 <0> 0.1798 28 H10 3.8163 2.8038 -2.7365 H 1 <0> 0.0639 29 H11 2.8519 1.8454 -3.8853 H 1 <0> 0.0608 30 H12 3.2231 4.0695 -4.6735 H 1 <0> 0.3840 31 H13 3.9223 0.8561 -1.9046 H 1 <0> 0.3868 32 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3954 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 am 6 2 3 am 7 3 4 2 8 3 5 1 9 5 6 2 10 5 26 1 11 6 7 1 12 6 27 1 13 7 8 am 14 7 10 1 15 8 9 2 16 10 11 1 17 10 18 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 22 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC06827693 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0145 1.2208 0.0088 C.2 1 <0> 0.6062 2 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.8688 3 O2 1.0379 1.8477 0.0021 O.co2 1 <0> -0.8687 4 O3 -1.0836 1.8188 0.0171 O.co2 1 <0> -0.8687 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 @MOLECULE ZINC01045361 38 40 0 0 0 SMALL USER_CHARGES 2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.5075 1.4438 0.0212 C.ar 1 <0> -0.1221 2 C2 -3.4351 2.4620 0.0305 C.ar 1 <0> -0.0549 3 C3 -3.0291 3.7902 0.0352 C.ar 1 <0> -0.1210 4 C4 -1.6881 4.1085 0.0376 C.ar 1 <0> 0.0516 5 C5 -0.7356 3.0867 0.0243 C.ar 1 <0> -0.1010 6 C6 -1.1486 1.7420 0.0164 C.ar 1 <0> 0.1411 7 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.5770 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.4262 9 C7 1.1032 1.7714 0.0010 C.2 1 <0> -0.0096 10 C8 0.7309 3.0634 0.0107 C.2 1 <0> 0.0508 11 O1 1.5587 4.1453 0.0080 O.3 1 <0> -0.2668 12 C9 2.9640 3.8869 -0.0061 C.3 1 <0> 0.2293 13 H2 3.2093 3.1680 0.7757 H 1 <0> 0.0683 14 C10 3.7255 5.1914 0.2429 C.3 1 <0> 0.0633 15 H3 3.4498 5.9245 -0.5152 H 1 <0> 0.0924 16 C11 5.2307 4.9176 0.1662 C.3 1 <0> 0.0869 17 H4 5.5153 4.2224 0.9561 H 1 <0> 0.0755 18 C12 5.5583 4.3043 -1.1987 C.3 1 <0> 0.0868 19 H5 6.6186 4.0551 -1.2410 H 1 <0> 0.0866 20 C13 4.7260 3.0340 -1.3916 C.3 1 <0> 0.1095 21 H6 4.9945 2.3040 -0.6280 H 1 <0> 0.0849 22 O2 3.3378 3.3537 -1.2781 O.3 1 <0> -0.3681 23 C14 5.0029 2.4479 -2.7775 C.3 1 <0> 0.0890 24 O3 4.3158 1.2024 -2.9140 O.3 1 <0> -0.5690 25 O4 5.2453 5.2417 -2.2309 O.3 1 <0> -0.5449 26 O5 5.9498 6.1421 0.3251 O.3 1 <0> -0.5539 27 O6 3.3971 5.6962 1.5388 O.3 1 <0> -0.5583 28 Cl1 -1.1855 5.7702 0.0410 Cl 1 <0> -0.0335 29 Br1 -4.3231 5.1691 0.0473 Br 1 <0> -0.0283 30 H7 -2.8349 0.4146 0.0180 H 1 <0> 0.1403 31 H8 -4.4888 2.2252 0.0346 H 1 <0> 0.1474 32 H9 2.1241 1.4193 -0.0104 H 1 <0> 0.1755 33 H10 4.6529 3.1416 -3.5420 H 1 <0> 0.0702 34 H11 6.0744 2.2867 -2.8964 H 1 <0> 0.0661 35 H12 4.4465 0.7729 -3.7705 H 1 <0> 0.3853 36 H13 5.7373 6.0720 -2.1706 H 1 <0> 0.3897 37 H14 5.7894 6.5858 1.1693 H 1 <0> 0.3963 38 H15 2.4570 5.8876 1.6597 H 1 <0> 0.3954 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 28 1 10 5 10 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 32 1 17 10 11 1 18 11 12 1 19 12 13 1 20 12 22 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 27 1 25 16 17 1 26 16 18 1 27 16 26 1 28 18 19 1 29 18 20 1 30 18 25 1 31 20 21 1 32 20 22 1 33 20 23 1 34 23 24 1 35 23 33 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 40 27 38 1 @MOLECULE ZINC04556978 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-pyrimidine-2,4-dione @ATOM 1 C1 0.5101 -0.2183 -6.0082 C.3 1 <0> 0.0807 2 N1 1.2395 0.3498 -4.8717 N.am 1 <0> -0.5564 3 C2 2.5608 0.1169 -4.7377 C.2 1 <0> 0.5462 4 O1 3.1510 -0.5640 -5.5569 O.2 1 <0> -0.5153 5 C3 3.2556 0.6710 -3.6356 C.2 1 <0> -0.2911 6 C4 2.5784 1.4265 -2.7446 C.2 1 <0> 0.1599 7 N2 1.2366 1.6343 -2.9138 N.am 1 <0> -0.5393 8 C5 0.5878 1.1018 -3.9653 C.2 1 <0> 0.7093 9 O2 -0.6038 1.3029 -4.0989 O.2 1 <0> -0.5185 10 C6 0.5006 2.4494 -1.9441 C.3 1 <0> 0.3101 11 H1 -0.0806 3.2157 -2.4571 H 1 <0> 0.1517 12 C7 -0.4234 1.5606 -1.0823 C.3 1 <0> 0.0831 13 H2 -1.3343 2.0985 -0.8196 H 1 <0> 0.1069 14 C8 0.4137 1.2638 0.1820 C.3 1 <0> 0.0455 15 H3 0.5883 0.1925 0.2817 H 1 <0> 0.0912 16 C9 1.7444 2.0084 -0.0655 C.3 1 <0> 0.0237 17 H4 2.4826 1.3328 -0.4977 H 1 <0> 0.0972 18 O3 1.4123 3.0560 -1.0025 O.3 1 <0> -0.3269 19 C10 2.2699 2.6085 1.2402 C.3 1 <0> 0.0791 20 O4 3.5549 3.1909 1.0135 O.3 1 <0> -0.5652 21 O5 -0.2364 1.7745 1.3476 O.3 1 <0> -0.5474 22 O6 -0.7370 0.3485 -1.7711 O.3 1 <0> -0.5340 23 H5 0.5333 0.4831 -6.8421 H 1 <0> 0.0727 24 H6 0.9785 -1.1556 -6.3086 H 1 <0> 0.0923 25 H7 -0.5242 -0.4052 -5.7193 H 1 <0> 0.0920 26 H8 4.3140 0.4954 -3.5116 H 1 <0> 0.1720 27 H9 3.0925 1.8609 -1.9000 H 1 <0> 0.1817 28 H10 1.5799 3.3759 1.5909 H 1 <0> 0.0712 29 H11 2.3540 1.8243 1.9925 H 1 <0> 0.0649 30 H12 3.9495 3.5914 1.8002 H 1 <0> 0.3892 31 H13 0.2616 1.6417 2.1658 H 1 <0> 0.3849 32 H14 -1.2656 -0.2732 -1.2522 H 1 <0> 0.3886 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 am 6 2 3 am 7 3 4 2 8 3 5 1 9 5 6 2 10 5 26 1 11 6 7 1 12 6 27 1 13 7 8 am 14 7 10 1 15 8 9 2 16 10 11 1 17 10 18 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 22 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC01529418 30 32 0 0 0 SMALL USER_CHARGES 1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]pyrimidine-2,4-dione @ATOM 1 C1 -0.8711 1.6857 3.5459 C.2 1 <0> -0.3040 2 C2 -0.2307 1.2403 2.4438 C.2 1 <0> 0.2072 3 N1 -0.7106 1.5642 1.2039 N.am 1 <0> -0.5423 4 C3 -1.8205 2.3133 1.0729 C.2 1 <0> 0.6928 5 O1 -2.2322 2.5854 -0.0383 O.2 1 <0> -0.5063 6 N2 -2.4819 2.7652 2.1546 N.am 1 <0> -0.6639 7 H1 -3.3057 3.3201 2.0388 H 1 <0> 0.4304 8 C4 -2.0381 2.4726 3.3938 C.2 1 <0> 0.5601 9 O2 -2.6354 2.8818 4.3730 O.2 1 <0> -0.5331 10 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2899 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1287 12 C6 1.4280 1.6247 -0.0029 C.3 1 <0> 0.0070 13 H3 2.1391 0.8446 -0.2747 H 1 <0> 0.1427 14 C7 1.3896 2.7567 -1.0572 C.3 1 <0> 0.0026 15 H4 2.3296 2.8538 -1.6004 H 1 <0> 0.1317 16 C8 0.2124 2.3471 -1.9627 C.3 1 <0> 0.0961 17 H5 0.5769 1.7542 -2.8015 H 1 <0> 0.0983 18 O3 -0.6778 1.5656 -1.1620 O.3 1 <0> -0.3095 19 C9 -0.5080 3.5943 -2.4789 C.3 1 <0> 0.0901 20 O4 -1.5228 3.2079 -3.4078 O.3 1 <0> -0.5687 21 O5 1.0329 3.9693 -0.3531 O.3 1 <0> -0.6454 22 P1 1.8492 3.7867 1.0488 P.3 1 <0> 2.0732 23 O6 1.1922 4.5313 2.1462 O.2 1 <0> -1.0191 24 O7 1.7361 2.1812 1.2841 O.3 1 <0> -0.6524 25 H6 -0.5006 1.4410 4.5304 H 1 <0> 0.1682 26 H7 0.6586 0.6352 2.5403 H 1 <0> 0.1797 27 H8 -0.9639 4.1231 -1.6419 H 1 <0> 0.0730 28 H9 0.2087 4.2486 -2.9751 H 1 <0> 0.0573 29 H10 -2.0215 3.9498 -3.7766 H 1 <0> 0.3767 30 O8 3.3856 4.2395 0.8863 O.3 1 <0> -1.0609 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 24 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 30 1 @MOLECULE ZINC02597047 38 40 0 0 0 SMALL USER_CHARGES 2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.2186 1.7412 0.0173 C.ar 1 <0> -0.1227 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0561 3 C3 1.1847 1.7795 0.0003 C.ar 1 <0> -0.1222 4 C4 1.1825 3.1578 0.0068 C.ar 1 <0> 0.0509 5 C5 -0.0328 3.8465 0.0217 C.ar 1 <0> -0.1015 6 C6 -1.2446 3.1321 0.0299 C.ar 1 <0> 0.1401 7 N1 -2.2639 4.0580 0.0439 N.pl3 1 <0> -0.5770 8 H1 -3.2103 3.8453 0.0520 H 1 <0> 0.4254 9 C7 -1.7395 5.3291 0.0449 C.2 1 <0> -0.0082 10 C8 -0.3965 5.2675 0.0318 C.2 1 <0> 0.0474 11 O1 0.4633 6.3241 0.0286 O.3 1 <0> -0.2919 12 C9 -0.1148 7.6309 0.0402 C.3 1 <0> 0.2148 13 H2 -0.7931 7.7207 0.8887 H 1 <0> 0.1116 14 C10 0.9947 8.6789 0.1604 C.3 1 <0> 0.0680 15 H3 0.5522 9.6737 0.2112 H 1 <0> 0.0991 16 C11 1.9090 8.5859 -1.0651 C.3 1 <0> 0.0847 17 H4 2.3901 7.6081 -1.0878 H 1 <0> 0.0827 18 C12 1.0677 8.7726 -2.3314 C.3 1 <0> 0.0903 19 H5 1.7010 8.6530 -3.2104 H 1 <0> 0.0826 20 C13 -0.0447 7.7210 -2.3553 C.3 1 <0> 0.1038 21 H6 0.3972 6.7254 -2.3956 H 1 <0> 0.0906 22 O2 -0.8388 7.8426 -1.1735 O.3 1 <0> -0.3585 23 C14 -0.9261 7.9385 -3.5869 C.3 1 <0> 0.0895 24 O3 -1.8922 6.8891 -3.6725 O.3 1 <0> -0.5661 25 O4 0.4895 10.0794 -2.3322 O.3 1 <0> -0.5500 26 O5 2.9045 9.6089 -0.9975 O.3 1 <0> -0.5606 27 O6 1.7567 8.4341 1.3443 O.3 1 <0> -0.5493 28 Cl1 2.6817 4.0331 -0.0028 Cl 1 <0> -0.0328 29 Br1 2.8267 0.8417 -0.0198 Br 1 <0> -0.0299 30 H7 -2.1434 1.1834 0.0187 H 1 <0> 0.1393 31 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1464 32 H9 -2.3194 6.2402 0.0544 H 1 <0> 0.1782 33 H10 -1.4376 8.8973 -3.5028 H 1 <0> 0.0672 34 H11 -0.3055 7.9351 -4.4830 H 1 <0> 0.0628 35 H12 -2.4867 6.9628 -4.4316 H 1 <0> 0.3823 36 H13 1.1380 10.7965 -2.3128 H 1 <0> 0.3884 37 H14 3.4706 9.5557 -0.2153 H 1 <0> 0.3942 38 H15 1.2390 8.4725 2.1601 H 1 <0> 0.3865 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 28 1 10 5 10 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 32 1 17 10 11 1 18 11 12 1 19 12 13 1 20 12 22 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 27 1 25 16 17 1 26 16 18 1 27 16 26 1 28 18 19 1 29 18 20 1 30 18 25 1 31 20 21 1 32 20 22 1 33 20 23 1 34 23 24 1 35 23 33 1 36 23 34 1 37 24 35 1 38 25 36 1 39 26 37 1 40 27 38 1 @MOLECULE ZINC08382217 30 32 0 0 0 SMALL USER_CHARGES 1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]pyrimidine-2,4-dione @ATOM 1 C1 1.4237 1.3874 -4.2873 C.2 1 <0> -0.2950 2 C2 1.0486 2.0132 -3.1512 C.2 1 <0> 0.1702 3 N1 -0.0235 1.5448 -2.4417 N.am 1 <0> -0.5398 4 C3 -0.7042 0.4633 -2.8627 C.2 1 <0> 0.7083 5 O1 -1.6509 0.0612 -2.2144 O.2 1 <0> -0.5155 6 N2 -0.3551 -0.1765 -3.9943 N.am 1 <0> -0.6602 7 H1 -0.8769 -0.9742 -4.2966 H 1 <0> 0.4376 8 C4 0.6954 0.2538 -4.7219 C.2 1 <0> 0.5540 9 O2 1.0145 -0.3270 -5.7436 O.2 1 <0> -0.5227 10 C5 -0.4302 2.2235 -1.2087 C.3 1 <0> 0.3186 11 H2 -1.5141 2.3306 -1.1673 H 1 <0> 0.1594 12 C6 0.0812 1.4729 0.0100 C.3 1 <0> -0.0215 13 H3 -0.3848 1.8365 0.9258 H 1 <0> 0.1213 14 C7 1.5888 1.9095 -0.0683 C.3 1 <0> 0.0013 15 H4 2.0135 1.4500 -0.9607 H 1 <0> 0.0843 16 C8 1.4440 3.3831 -0.3337 C.3 1 <0> 0.0860 17 H5 2.2932 3.7472 -0.9120 H 1 <0> 0.1215 18 O3 0.2183 3.5218 -1.0997 O.3 1 <0> -0.3352 19 C9 1.3332 4.1500 0.9856 C.3 1 <0> 0.0693 20 O4 1.3136 5.5540 0.7202 O.3 1 <0> -0.5671 21 O5 2.1832 1.3201 1.0534 O.3 1 <0> -0.6341 22 P1 1.3896 -0.1152 1.1519 P.3 1 <0> 2.0755 23 O6 0.8172 -0.3122 2.5024 O.2 1 <0> -1.0207 24 O7 0.1967 0.0592 0.0314 O.3 1 <0> -0.6245 25 H6 2.2678 1.7469 -4.8571 H 1 <0> 0.1730 26 H7 1.5920 2.8797 -2.8043 H 1 <0> 0.1770 27 H8 0.4135 3.8639 1.4960 H 1 <0> 0.0577 28 H9 2.1887 3.9115 1.6175 H 1 <0> 0.0788 29 H10 1.2446 6.1032 1.5131 H 1 <0> 0.3825 30 O8 2.3651 -1.3355 0.7629 O.3 1 <0> -1.0399 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 24 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 30 1 @MOLECULE ZINC02584392 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1025 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5219 3 C2 -1.1084 -0.8228 0.0027 C.2 1 <0> 0.4064 4 C3 -0.6463 -2.1325 -0.0065 C.2 1 <0> -0.2332 5 C4 -1.5774 -3.1822 -0.0075 C.2 1 <0> 0.5741 6 O1 -1.2074 -4.3453 -0.0151 O.2 1 <0> -0.5837 7 N2 -2.8935 -2.8751 0.0006 N.am 1 <0> -0.5509 8 C5 -3.2914 -1.5751 0.0095 C.2 1 <0> 0.6276 9 O2 -4.6113 -1.2921 0.0180 O.3 1 <0> -0.6588 10 N3 -2.4264 -0.5877 0.0108 N.2 1 <0> -0.6111 11 C6 -3.8937 -3.9456 -0.0006 C.3 1 <0> 0.0875 12 N4 0.7488 -2.0725 -0.0127 N.am 1 <0> -0.6030 13 H1 1.3529 -2.8314 -0.0201 H 1 <0> 0.4267 14 C7 1.1069 -0.7732 -0.0131 C.2 1 <0> 0.6748 15 O3 2.2514 -0.3595 -0.0223 O.2 1 <0> -0.5858 16 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0871 17 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0728 18 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0728 19 H5 -4.1368 -4.2169 1.0267 H 1 <0> 0.0572 20 H6 -4.7946 -3.6005 -0.5081 H 1 <0> 0.0848 21 H7 -3.4940 -4.8157 -0.5214 H 1 <0> 0.0741 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 14 am 6 2 3 1 7 3 10 1 8 3 4 2 9 4 5 1 10 4 12 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 11 1 15 8 9 1 16 8 10 2 17 11 19 1 18 11 20 1 19 11 21 1 20 12 13 1 21 12 14 am 22 14 15 2 @MOLECULE ZINC03650321 30 32 0 0 0 SMALL USER_CHARGES 1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]pyrimidine-2,4-dione @ATOM 1 C1 4.1673 5.4462 0.8996 C.2 1 <0> -0.3006 2 C2 3.6343 4.2326 1.1570 C.2 1 <0> 0.1760 3 N1 2.2828 4.0490 1.0474 N.am 1 <0> -0.5419 4 C3 1.4790 5.0690 0.6960 C.2 1 <0> 0.6954 5 O1 0.2803 4.8849 0.6091 O.2 1 <0> -0.5144 6 N2 1.9830 6.2904 0.4397 N.am 1 <0> -0.6614 7 H1 1.3708 7.0374 0.1804 H 1 <0> 0.4373 8 C4 3.3101 6.5109 0.5312 C.2 1 <0> 0.5527 9 O2 3.7670 7.6155 0.2986 O.2 1 <0> -0.5234 10 C5 1.7050 2.7309 1.3213 C.3 1 <0> 0.2853 11 H2 0.7988 2.8400 1.9170 H 1 <0> 0.1549 12 C6 1.3794 2.0136 -0.0004 C.3 1 <0> 0.0251 13 H3 1.5976 2.6496 -0.8584 H 1 <0> 0.1208 14 C7 2.2960 0.7651 0.0027 C.3 1 <0> 0.0050 15 H4 2.7043 0.5202 -0.9778 H 1 <0> 0.1361 16 C8 3.3863 1.1660 1.0299 C.3 1 <0> 0.0738 17 H5 4.1453 1.7907 0.5590 H 1 <0> 0.0968 18 O3 2.6577 1.9159 2.0250 O.3 1 <0> -0.3300 19 C9 4.0222 -0.0783 1.6528 C.3 1 <0> 0.0904 20 O4 5.0995 0.3137 2.5060 O.3 1 <0> -0.5747 21 O5 1.5275 -0.3183 0.5778 O.3 1 <0> -0.6446 22 P1 0.0335 -0.0195 -0.0060 P.3 1 <0> 2.0757 23 O6 -1.0070 -0.5662 0.8934 O.2 1 <0> -1.0240 24 O7 0.0058 1.6069 -0.0093 O.3 1 <0> -0.6383 25 H6 5.2329 5.6037 0.9781 H 1 <0> 0.1722 26 H7 4.2722 3.4096 1.4437 H 1 <0> 0.1817 27 H8 3.2741 -0.6156 2.2357 H 1 <0> 0.0784 28 H9 4.4017 -0.7265 0.8629 H 1 <0> 0.0712 29 H10 5.5500 -0.4262 2.9358 H 1 <0> 0.3842 30 O8 -0.1308 -0.6027 -1.4977 O.3 1 <0> -1.0595 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 24 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 30 1 @MOLECULE ZINC12494114 49 50 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1687 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5118 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5231 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7178 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1296 6 H1 2.3340 0.2666 0.5687 H 1 <0> 0.1260 7 C4 3.5133 2.0719 0.5898 C.3 1 <0> 0.1025 8 H2 3.5659 3.0108 0.0386 H 1 <0> 0.0856 9 C5 4.8583 1.3449 0.4966 C.3 1 <0> 0.0678 10 H3 5.6495 1.9927 0.8742 H 1 <0> 0.1162 11 C6 5.1394 0.9938 -0.9668 C.3 1 <0> 0.2801 12 H4 5.2175 1.9101 -1.5519 H 1 <0> 0.0854 13 O2 4.0718 0.1923 -1.4765 O.3 1 <0> -0.4016 14 C7 2.7972 0.8383 -1.4583 C.3 1 <0> 0.2787 15 H5 2.8446 1.7525 -2.0499 H 1 <0> 0.0559 16 O3 1.8116 -0.0366 -2.0108 O.3 1 <0> -0.5203 17 O4 6.3659 0.2658 -1.0550 O.3 1 <0> -0.7538 18 S1 7.1148 0.4711 -2.3641 S.o2 1 <0> 2.7650 19 O5 8.1815 -0.4677 -2.3733 O.2 1 <0> -1.0581 20 O6 6.1332 0.5189 -3.3904 O.2 1 <0> -1.0823 21 O7 4.8090 0.1477 1.2752 O.3 1 <0> -0.5392 22 O8 3.2080 2.3386 1.9601 O.3 1 <0> -0.3335 23 C8 3.6899 3.5999 2.4282 C.3 1 <0> 0.2154 24 H6 3.3153 4.3943 1.7828 H 1 <0> 0.0598 25 C9 3.2024 3.8331 3.8605 C.3 1 <0> 0.1051 26 H7 3.5426 3.0174 4.4984 H 1 <0> 0.0820 27 C10 3.7725 5.1580 4.3763 C.3 1 <0> 0.1271 28 H8 3.3927 5.9803 3.7699 H 1 <0> 0.0685 29 C11 5.3007 5.1150 4.2819 C.3 1 <0> 0.0697 30 H9 5.6835 4.3251 4.9283 H 1 <0> 0.0679 31 C12 5.7070 4.8324 2.8332 C.3 1 <0> 0.0217 32 H10 5.3590 5.6431 2.1931 H 1 <0> 0.0712 33 O9 5.1188 3.6020 2.4063 O.3 1 <0> -0.3598 34 C13 7.2078 4.7298 2.7430 C.2 1 <0> 0.4709 35 O10 7.7246 3.6805 2.4401 O.co2 1 <0> -0.5881 36 O11 5.8413 6.3723 4.6929 O.3 1 <0> -0.5689 37 O12 3.3828 5.3483 5.7379 O.3 1 <0> -0.5530 38 O13 1.7745 3.8892 3.8757 O.3 1 <0> -0.5496 39 H11 -1.6418 2.1161 1.0490 H 1 <0> 0.0904 40 H12 -1.2146 2.9012 -0.4903 H 1 <0> 0.0761 41 H13 -2.0836 1.3477 -0.4946 H 1 <0> 0.0886 42 H14 1.1304 2.8682 0.0067 H 1 <0> 0.3977 43 H15 1.9855 -0.2971 -2.9257 H 1 <0> 0.3843 44 H16 5.6293 -0.3643 1.2618 H 1 <0> 0.3896 45 H17 6.8065 6.4171 4.6538 H 1 <0> 0.4054 46 H18 3.7154 6.1665 6.1315 H 1 <0> 0.3843 47 H19 1.3458 3.0833 3.5565 H 1 <0> 0.3834 48 O14 7.7515 1.8523 -2.3064 O.3 1 <0> -1.0925 49 O15 7.9706 5.8042 2.9992 O.co2 1 <0> -0.7533 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 42 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 43 1 25 17 18 1 26 18 19 2 27 18 20 2 28 18 48 1 29 21 44 1 30 22 23 1 31 23 24 1 32 23 33 1 33 23 25 1 34 25 26 1 35 25 27 1 36 25 38 1 37 27 28 1 38 27 29 1 39 27 37 1 40 29 30 1 41 29 31 1 42 29 36 1 43 31 32 1 44 31 33 1 45 31 34 1 46 34 35 2 47 34 49 1 48 36 45 1 49 37 46 1 50 38 47 1 @MOLECULE ZINC00185722 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1270 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.1241 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0907 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0761 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.0781 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0568 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.5012 8 C7 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.0979 9 C8 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0267 10 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5994 11 H1 3.9751 2.7941 -0.0208 H 1 <0> 0.4093 12 C9 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.1246 13 C10 4.4182 -2.2584 -1.4676 C.2 1 <0> 0.4947 14 O2 4.0459 -1.5449 -2.3835 O.co2 1 <0> -0.6877 15 O3 4.8341 -3.3807 -1.6995 O.co2 1 <0> -0.7074 16 H2 -0.9621 1.9101 0.0260 H 1 <0> 0.1242 17 H3 1.1325 3.1852 0.0080 H 1 <0> 0.1178 18 H4 1.2172 -1.7637 -0.0192 H 1 <0> 0.1251 19 H5 -1.5147 -0.8930 -0.8718 H 1 <0> 0.3810 20 H6 5.6093 0.8408 -0.0472 H 1 <0> 0.1640 21 H7 5.3681 -1.7548 0.3759 H 1 <0> 0.0667 22 H8 3.7180 -2.4009 0.5433 H 1 <0> 0.0664 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 19 1 14 8 9 2 15 8 12 1 16 9 10 1 17 9 20 1 18 10 11 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 14 2 23 13 15 1 @MOLECULE ZINC12955464 17 16 0 0 0 SMALL USER_CHARGES ethyl (2S)-2-hydroxybut-3-ynoate @ATOM 1 C1 4.4165 1.2096 -2.0819 C.3 1 <0> -0.1537 2 C2 3.5982 1.7618 -0.9129 C.3 1 <0> 0.0601 3 O1 2.2524 1.2193 -0.9652 O.3 1 <0> -0.3507 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4413 5 O2 1.7683 2.3750 0.8551 O.2 1 <0> -0.4925 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2423 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1592 8 C5 -0.7246 1.5734 -1.1845 C.1 1 <0> -0.2475 9 C6 -1.2925 1.9623 -2.1356 C.1 1 <0> -0.1263 10 O3 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5173 11 H2 3.9456 1.4960 -3.0223 H 1 <0> 0.0677 12 H3 5.4268 1.6168 -2.0426 H 1 <0> 0.0829 13 H4 4.4599 0.1226 -2.0135 H 1 <0> 0.0687 14 H5 3.5548 2.8488 -0.9812 H 1 <0> 0.0718 15 H6 4.0691 1.4754 0.0275 H 1 <0> 0.0737 16 H7 -1.8003 2.3102 -2.9863 H 1 <0> 0.2279 17 H8 -0.7322 2.5097 1.2555 H 1 <0> 0.3924 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 3 15 9 16 1 16 10 17 1 @MOLECULE ZINC03881421 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1436 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1257 3 C3 -1.4164 -0.5342 0.0739 C.3 1 <0> -0.0976 4 C4 -2.0782 0.1052 1.3049 C.3 1 <0> -0.1234 5 C5 -1.2992 -0.1933 2.5822 C.3 1 <0> -0.0608 6 H1 -1.3466 -1.2623 2.7899 H 1 <0> 0.0779 7 C6 0.1724 0.2342 2.4645 C.3 1 <0> -0.0795 8 H2 0.2314 1.3123 2.3149 H 1 <0> 0.0939 9 C7 0.7521 -0.5233 1.2582 C.3 1 <0> -0.0784 10 H3 0.6126 -1.5982 1.3728 H 1 <0> 0.0860 11 C8 2.2043 -0.1827 0.8989 C.3 1 <0> -0.1120 12 C9 2.2740 -0.5517 -0.6081 C.3 1 <0> -0.1841 13 C10 0.8453 -0.4915 -1.1388 C.2 1 <0> 0.3793 14 O1 0.4696 -0.7783 -2.2501 O.2 1 <0> -0.4373 15 C11 0.9229 -0.1517 3.7407 C.3 1 <0> -0.1135 16 C12 0.3464 0.6196 4.9322 C.3 1 <0> -0.0960 17 C13 -1.1463 0.3542 4.9888 C.2 1 <0> -0.0267 18 C14 -1.6838 -0.0557 6.1292 C.2 1 <0> -0.2263 19 C15 -3.1240 -0.3423 6.2167 C.2 1 <0> 0.4064 20 O2 -3.6276 -0.6837 7.2705 O.2 1 <0> -0.4588 21 C16 -3.9425 -0.2072 4.9999 C.2 1 <0> -0.2185 22 C17 -3.3858 0.2099 3.8738 C.2 1 <0> -0.0695 23 C18 -1.9264 0.5750 3.7495 C.3 1 <0> -0.0136 24 C19 -1.8471 2.0673 3.4212 C.3 1 <0> -0.1465 25 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0631 26 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0609 27 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0806 28 H7 -1.9626 -0.2564 -0.8276 H 1 <0> 0.0732 29 H8 -1.4024 -1.6188 0.1811 H 1 <0> 0.0677 30 H9 -2.1268 1.1847 1.1621 H 1 <0> 0.0772 31 H10 -3.0910 -0.2847 1.4068 H 1 <0> 0.0694 32 H11 2.4007 0.8792 1.0469 H 1 <0> 0.0789 33 H12 2.8991 -0.7904 1.4787 H 1 <0> 0.0784 34 H13 2.9001 0.1652 -1.1394 H 1 <0> 0.0986 35 H14 2.6746 -1.5583 -0.7278 H 1 <0> 0.0978 36 H15 0.8149 -1.2223 3.9152 H 1 <0> 0.0680 37 H16 1.9793 0.0918 3.6279 H 1 <0> 0.0758 38 H17 0.8162 0.2773 5.8542 H 1 <0> 0.0809 39 H18 0.5257 1.6867 4.8012 H 1 <0> 0.0859 40 H19 -1.0590 -0.1805 7.0013 H 1 <0> 0.1364 41 H20 -4.9949 -0.4483 5.0262 H 1 <0> 0.1384 42 H21 -4.0130 0.2915 2.9984 H 1 <0> 0.1292 43 H22 -2.3939 2.2661 2.4995 H 1 <0> 0.0727 44 H23 -2.2871 2.6424 4.2360 H 1 <0> 0.0621 45 H24 -0.8039 2.3565 3.2944 H 1 <0> 0.0731 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 32 1 24 11 33 1 25 12 13 1 26 12 34 1 27 12 35 1 28 13 14 2 29 15 16 1 30 15 36 1 31 15 37 1 32 16 17 1 33 16 38 1 34 16 39 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 40 1 39 19 20 2 40 19 21 1 41 21 22 2 42 21 41 1 43 22 23 1 44 22 42 1 45 23 24 1 46 24 43 1 47 24 44 1 48 24 45 1 @MOLECULE ZINC01586738 18 17 0 0 0 SMALL USER_CHARGES (2R)-2-methylbutan-1-ol @ATOM 1 C1 -0.8547 1.3640 3.7528 C.3 1 <0> -0.1539 2 C2 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1194 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0946 4 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0767 5 C4 -0.6410 3.1050 1.3386 C.3 1 <0> -0.1460 6 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0779 7 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5739 8 H2 -0.8712 2.4498 3.8460 H 1 <0> 0.0582 9 H3 -1.8754 0.9909 3.6688 H 1 <0> 0.0548 10 H4 -0.3809 0.9309 4.6337 H 1 <0> 0.0556 11 H5 -0.0472 -0.1146 2.4102 H 1 <0> 0.0627 12 H6 0.9570 1.3444 2.5873 H 1 <0> 0.0635 13 H7 -1.1148 3.5381 0.4577 H 1 <0> 0.0609 14 H8 -1.1511 3.4565 2.2354 H 1 <0> 0.0567 15 H9 0.4057 3.4074 1.3739 H 1 <0> 0.0516 16 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0445 17 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0450 18 H12 -0.3044 1.2838 -1.9862 H 1 <0> 0.3796 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 13 1 12 5 14 1 13 5 15 1 14 6 7 1 15 6 16 1 16 6 17 1 17 7 18 1 @MOLECULE ZINC12494118 22 21 0 0 0 SMALL USER_CHARGES 5-(carboxymethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 -2.4789 0.9344 0.0189 C.3 1 <0> -0.0814 2 C2 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1388 3 C3 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5033 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5527 5 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7146 6 C4 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0771 7 C5 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4609 8 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6369 9 C6 -3.8141 1.6813 0.0293 C.3 1 <0> -0.1576 10 C7 -4.9462 0.6865 0.0292 C.2 1 <0> 0.4593 11 O3 -4.7093 -0.4983 0.0217 O.co2 1 <0> -0.6377 12 H1 -2.4169 0.3134 -0.8748 H 1 <0> 0.0659 13 H2 -2.4084 0.3037 0.9051 H 1 <0> 0.0659 14 H3 -1.3916 2.5653 0.9126 H 1 <0> 0.0857 15 H4 -1.4000 2.5749 -0.8673 H 1 <0> 0.0858 16 H5 1.1304 2.8682 0.0067 H 1 <0> 0.4051 17 H6 2.4967 0.5526 0.8712 H 1 <0> 0.0694 18 H7 2.4797 0.5621 -0.9086 H 1 <0> 0.0694 19 H8 -3.8761 2.3022 0.9230 H 1 <0> 0.0621 20 H9 -3.8846 2.3119 -0.8570 H 1 <0> 0.0621 21 O4 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7654 22 O5 -6.2176 1.1167 0.0376 O.co2 1 <0> -0.7869 @BOND 1 1 2 1 2 1 9 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 16 1 12 6 7 1 13 6 17 1 14 6 18 1 15 7 8 2 16 7 21 1 17 9 10 1 18 9 19 1 19 9 20 1 20 10 11 2 21 10 22 1 @MOLECULE ZINC04404499 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3897 0.0097 C.ar 1 <0> -0.0898 2 C2 1.1691 2.0941 0.0021 C.ar 1 <0> -0.1444 3 C3 2.3804 1.4165 -0.0135 C.ar 1 <0> 0.1110 4 C4 2.4026 0.0286 -0.0217 C.ar 1 <0> -0.1438 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0708 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0378 7 C7 -1.2713 -0.7647 0.0106 C.2 1 <0> -0.2376 8 C8 -2.1308 -0.6985 -1.0391 C.2 1 <0> 0.1265 9 O1 -3.2790 -1.3788 -1.0759 O.3 1 <0> -0.2131 10 C9 -3.8133 -1.9283 0.0323 C.ar 1 <0> 0.1936 11 C10 -5.1371 -2.3448 0.0457 C.ar 1 <0> -0.1836 12 C11 -5.6741 -2.9171 1.1876 C.ar 1 <0> 0.2088 13 C12 -4.9001 -3.0841 2.3313 C.ar 1 <0> -0.2430 14 C13 -3.5799 -2.6737 2.3405 C.ar 1 <0> 0.2404 15 C14 -3.0336 -2.0875 1.1922 C.ar 1 <0> -0.2821 16 C15 -1.6367 -1.6192 1.1574 C.2 1 <0> 0.4358 17 O2 -0.8325 -1.9156 2.0245 O.2 1 <0> -0.4409 18 O3 -2.8202 -2.8370 3.4529 O.3 1 <0> -0.4735 19 O4 -6.9707 -3.3190 1.1905 O.3 1 <0> -0.2838 20 C16 -7.4666 -3.9017 2.3974 C.3 1 <0> 0.2219 21 H1 -6.7813 -4.6797 2.7337 H 1 <0> 0.0738 22 C17 -8.8463 -4.5131 2.1397 C.3 1 <0> 0.0668 23 H2 -8.7588 -5.3125 1.4040 H 1 <0> 0.0755 24 C18 -9.3969 -5.0820 3.4510 C.3 1 <0> 0.0795 25 H3 -8.7484 -5.8853 3.8007 H 1 <0> 0.0812 26 C19 -9.4421 -3.9665 4.4997 C.3 1 <0> 0.0897 27 H4 -9.7806 -4.3751 5.4518 H 1 <0> 0.0770 28 C20 -8.0393 -3.3762 4.6662 C.3 1 <0> 0.1123 29 H5 -7.3616 -4.1474 5.0325 H 1 <0> 0.0821 30 O5 -7.5741 -2.8934 3.4043 O.3 1 <0> -0.3607 31 C21 -8.0875 -2.2212 5.6685 C.3 1 <0> 0.0889 32 O6 -6.7619 -1.7463 5.9120 O.3 1 <0> -0.5668 33 O7 -10.3439 -2.9442 4.0711 O.3 1 <0> -0.5282 34 O8 -10.7146 -5.5912 3.2351 O.3 1 <0> -0.5449 35 O9 -9.7308 -3.5049 1.6465 O.3 1 <0> -0.5198 36 O10 3.5472 2.1134 -0.0214 O.3 1 <0> -0.5000 37 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1288 38 H7 1.1551 3.1740 0.0081 H 1 <0> 0.1323 39 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1320 40 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1277 41 H10 -1.8749 -0.0692 -1.8787 H 1 <0> 0.2019 42 H11 -5.7497 -2.2223 -0.8352 H 1 <0> 0.1558 43 H12 -5.3310 -3.5346 3.2132 H 1 <0> 0.1482 44 H13 -2.3502 -3.6814 3.4877 H 1 <0> 0.4034 45 H14 -8.6942 -1.4122 5.2617 H 1 <0> 0.0701 46 H15 -8.5261 -2.5696 6.6035 H 1 <0> 0.0654 47 H16 -6.7162 -1.0121 6.5396 H 1 <0> 0.3851 48 H17 -11.2520 -3.2500 3.9412 H 1 <0> 0.3860 49 H18 -10.7602 -6.2979 2.5767 H 1 <0> 0.3877 50 H19 -9.4406 -3.0977 0.8188 H 1 <0> 0.3823 51 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 20 1 32 20 21 1 33 20 30 1 34 20 22 1 35 22 23 1 36 22 24 1 37 22 35 1 38 24 25 1 39 24 26 1 40 24 34 1 41 26 27 1 42 26 28 1 43 26 33 1 44 28 29 1 45 28 30 1 46 28 31 1 47 31 32 1 48 31 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC04820557 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -3.7004 1.9047 0.0304 C.ar 1 <0> -0.1227 2 C2 -3.7240 3.2877 0.0385 C.ar 1 <0> -0.0445 3 C3 -2.5413 4.0000 0.0373 C.ar 1 <0> -0.1189 4 C4 -1.3259 3.3256 0.0322 C.ar 1 <0> -0.0441 5 C5 -1.3061 1.9363 0.0188 C.ar 1 <0> -0.0381 6 C6 -2.4931 1.2305 0.0206 C.ar 1 <0> -0.0361 7 N1 -0.0144 1.2138 0.0087 N.pl3 1 <0> 0.0309 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.1564 9 O2 1.0320 1.8371 0.0021 O.3 1 <0> -0.1493 10 S1 0.1861 4.2304 0.0367 S.3 1 <0> 0.0609 11 C7 -0.3412 5.9660 0.0549 C.3 1 <0> 0.0132 12 H1 -1.0813 6.1293 -0.7284 H 1 <0> 0.0863 13 C8 0.8697 6.8700 -0.1904 C.3 1 <0> 0.0729 14 H2 1.2829 6.6655 -1.1781 H 1 <0> 0.0756 15 C9 0.4276 8.3346 -0.1137 C.3 1 <0> 0.0826 16 H3 -0.2924 8.5401 -0.9059 H 1 <0> 0.0784 17 C10 -0.2216 8.5898 1.2500 C.3 1 <0> 0.0939 18 H4 -0.5890 9.6151 1.2924 H 1 <0> 0.0725 19 C11 -1.3904 7.6193 1.4397 C.3 1 <0> 0.0975 20 H5 -2.1444 7.8044 0.6746 H 1 <0> 0.0780 21 O3 -0.9158 6.2762 1.3260 O.3 1 <0> -0.3295 22 C12 -2.0067 7.8273 2.8245 C.3 1 <0> 0.0902 23 O4 -3.1677 7.0049 2.9576 O.3 1 <0> -0.5708 24 O5 0.7428 8.3837 2.2841 O.3 1 <0> -0.5287 25 O6 1.5648 9.1860 -0.2686 O.3 1 <0> -0.5473 26 O7 1.8631 6.6184 0.8056 O.3 1 <0> -0.5175 27 H6 -4.6271 1.3501 0.0315 H 1 <0> 0.1515 28 H7 -4.6687 3.8109 0.0462 H 1 <0> 0.1474 29 H8 -2.5605 5.0798 0.0440 H 1 <0> 0.1461 30 H9 -2.4785 0.1506 0.0146 H 1 <0> 0.1592 31 H10 -1.2797 7.5562 3.5901 H 1 <0> 0.0699 32 H11 -2.2870 8.8738 2.9440 H 1 <0> 0.0632 33 H12 -3.6109 7.0857 3.8133 H 1 <0> 0.3845 34 H13 1.5147 8.9630 2.2232 H 1 <0> 0.3854 35 H14 2.0295 9.0725 -1.1090 H 1 <0> 0.3869 36 H15 2.1859 5.7069 0.8177 H 1 <0> 0.3770 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC01703902 25 24 0 0 0 SMALL USER_CHARGES 3,5-diaminohexanoic acid @ATOM 1 C1 -3.3051 -5.3418 -0.2465 C.3 1 <0> -0.1877 2 C2 -1.9963 -4.5495 -0.2545 C.3 1 <0> 0.0211 3 H1 -1.3725 -4.8699 0.5800 H 1 <0> 0.1324 4 C3 -2.3030 -3.0567 -0.1181 C.3 1 <0> -0.1749 5 C4 -0.9927 -2.2755 -0.0007 C.3 1 <0> 0.0441 6 H2 -0.3515 -2.5117 -0.8499 H 1 <0> 0.1316 7 C5 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1900 8 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4468 9 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6511 10 H3 -3.9289 -5.0213 -1.0810 H 1 <0> 0.0919 11 H4 -3.0866 -6.4053 -0.3437 H 1 <0> 0.0916 12 H5 -3.8322 -5.1633 0.6907 H 1 <0> 0.1119 13 H6 -2.9067 -2.8898 0.7740 H 1 <0> 0.1368 14 H7 -2.8512 -2.7167 -0.9967 H 1 <0> 0.1357 15 H8 -1.8592 -0.5245 0.9070 H 1 <0> 0.1010 16 H9 -1.8762 -0.5150 -0.8728 H 1 <0> 0.1193 17 H10 0.5876 -2.1938 1.3162 H 1 <0> 0.4583 18 H11 -0.8852 -2.4384 2.0488 H 1 <0> 0.4359 19 H12 -1.8439 -4.5009 -2.3070 H 1 <0> 0.4452 20 H13 -0.3883 -4.3291 -1.5210 H 1 <0> 0.4354 21 O2 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.7033 22 N1 -0.3084 -2.6726 1.2425 N.4 1 <0> -0.6426 23 H14 -0.1465 -3.6864 1.2296 H 1 <0> 0.4140 24 N2 -1.2835 -4.8152 -1.5165 N.4 1 <0> -0.6524 25 H15 -1.1171 -5.8246 -1.6041 H 1 <0> 0.4489 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 24 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 7 1 13 5 22 1 14 7 8 1 15 7 15 1 16 7 16 1 17 8 9 2 18 8 21 1 19 17 22 1 20 18 22 1 21 19 24 1 22 20 24 1 23 22 23 1 24 24 25 1 @MOLECULE ZINC04820558 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -4.4237 -2.7438 -0.6319 C.ar 1 <0> -0.1222 2 C2 -3.2400 -2.0317 -0.5609 C.ar 1 <0> -0.0453 3 C3 -3.2653 -0.6646 -0.3700 C.ar 1 <0> -0.1199 4 C4 -4.4819 -0.0055 -0.2376 C.ar 1 <0> -0.0458 5 C5 -5.6690 -0.7242 -0.3095 C.ar 1 <0> -0.0381 6 C6 -5.6361 -2.0907 -0.5064 C.ar 1 <0> -0.0394 7 N1 -6.9671 -0.0260 -0.1757 N.pl3 1 <0> 0.0312 8 O1 -8.0072 -0.6567 -0.2388 O.2 1 <0> -0.1567 9 O2 -6.9953 1.1793 -0.0025 O.3 1 <0> -0.1510 10 S1 -4.5190 1.7381 0.0135 S.3 1 <0> 0.0447 11 C7 -2.7691 2.2156 0.0360 C.3 1 <0> 0.0144 12 H1 -2.2857 1.8679 -0.8770 H 1 <0> 0.1007 13 C8 -2.6569 3.7398 0.1246 C.3 1 <0> 0.0682 14 H2 -3.1752 4.0919 1.0165 H 1 <0> 0.0865 15 C9 -1.1781 4.1313 0.2038 C.3 1 <0> 0.0829 16 H3 -1.0928 5.2114 0.3234 H 1 <0> 0.0817 17 C10 -0.5394 3.4305 1.4068 C.3 1 <0> 0.0914 18 H4 -1.0150 3.7764 2.3246 H 1 <0> 0.0905 19 C11 -0.7334 1.9182 1.2687 C.3 1 <0> 0.0965 20 H5 -0.3183 1.4171 2.1431 H 1 <0> 0.1246 21 O3 -2.1286 1.6254 1.1690 O.3 1 <0> -0.3395 22 C12 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0412 23 O4 -0.0647 -0.0027 -0.0365 O.3 1 <0> -0.5756 24 O5 0.8570 3.7309 1.4485 O.3 1 <0> -0.5428 25 O6 -0.5104 3.7288 -0.9938 O.3 1 <0> -0.5439 26 O7 -3.2461 4.3314 -1.0351 O.3 1 <0> -0.5515 27 H6 -4.4009 -3.8126 -0.7855 H 1 <0> 0.1510 28 H7 -2.2949 -2.5451 -0.6594 H 1 <0> 0.1478 29 H8 -2.3409 -0.1085 -0.3195 H 1 <0> 0.1628 30 H9 -6.5583 -2.6500 -0.5620 H 1 <0> 0.1586 31 H10 1.0218 1.7534 0.0306 H 1 <0> 0.0702 32 H11 -0.5101 1.8335 -0.8723 H 1 <0> 0.0806 33 H12 0.3712 -0.3858 -0.8100 H 1 <0> 0.3802 34 H13 1.0541 4.6736 1.5355 H 1 <0> 0.3868 35 H14 -0.8640 4.1352 -1.7969 H 1 <0> 0.3865 36 H15 -4.1839 4.1250 -1.1485 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC02554951 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.6705 -0.5102 -6.0758 C.ar 1 <0> -0.1222 2 C2 -0.3468 -0.7550 -4.7534 C.ar 1 <0> -0.0446 3 C3 -0.9935 -0.0696 -3.7444 C.ar 1 <0> -0.1183 4 C4 -1.9712 0.8671 -4.0586 C.ar 1 <0> -0.0447 5 C5 -2.2981 1.1059 -5.3879 C.ar 1 <0> -0.0377 6 C6 -1.6427 0.4209 -6.3922 C.ar 1 <0> -0.0362 7 N1 -3.3428 2.0978 -5.7273 N.pl3 1 <0> 0.0308 8 O1 -3.6287 2.3066 -6.8927 O.2 1 <0> -0.1557 9 O2 -3.9165 2.7054 -4.8412 O.3 1 <0> -0.1497 10 S1 -2.7992 1.7442 -2.7743 S.3 1 <0> 0.0596 11 C7 -2.0537 1.0996 -1.2514 C.3 1 <0> 0.0173 12 H1 -2.0656 0.0099 -1.2738 H 1 <0> 0.0890 13 C8 -2.8527 1.5941 -0.0427 C.3 1 <0> 0.0708 14 H2 -2.8763 2.6838 -0.0417 H 1 <0> 0.0930 15 C9 -2.1827 1.0953 1.2412 C.3 1 <0> 0.0889 16 H3 -2.2042 0.0058 1.2642 H 1 <0> 0.0747 17 C10 -0.7297 1.5798 1.2672 C.3 1 <0> 0.0904 18 H4 -0.2293 1.1832 2.1506 H 1 <0> 0.0845 19 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0947 20 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0837 21 O3 -0.7043 1.5594 -1.1494 O.3 1 <0> -0.3339 22 C12 1.4226 1.6156 -0.0028 C.3 1 <0> 0.0897 23 O4 2.1265 1.0616 -1.1162 O.3 1 <0> -0.5697 24 O5 -0.7032 3.0081 1.3027 O.3 1 <0> -0.5457 25 O6 -2.8790 1.6113 2.3774 O.3 1 <0> -0.5550 26 O7 -4.1871 1.0876 -0.1128 O.3 1 <0> -0.5561 27 H6 -0.1630 -1.0478 -6.8630 H 1 <0> 0.1517 28 H7 0.4129 -1.4829 -4.5100 H 1 <0> 0.1476 29 H8 -0.7403 -0.2612 -2.7121 H 1 <0> 0.1461 30 H9 -1.8926 0.6098 -7.4258 H 1 <0> 0.1594 31 H10 1.4081 2.7023 -0.0864 H 1 <0> 0.0698 32 H11 1.9227 1.3290 0.9223 H 1 <0> 0.0651 33 H12 3.0453 1.3546 -1.1860 H 1 <0> 0.3854 34 H13 -1.1407 3.3905 2.0756 H 1 <0> 0.3897 35 H14 -3.8070 1.3436 2.4249 H 1 <0> 0.3959 36 H15 -4.6719 1.3644 -0.9024 H 1 <0> 0.3916 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC04820559 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.2252 -2.9608 0.2115 C.ar 1 <0> -0.1222 2 C2 1.3820 -2.2044 0.1548 C.ar 1 <0> -0.0452 3 C3 1.3066 -0.8263 0.1201 C.ar 1 <0> -0.1201 4 C4 0.0668 -0.1988 0.1537 C.ar 1 <0> -0.0455 5 C5 -1.0930 -0.9619 0.2106 C.ar 1 <0> -0.0381 6 C6 -1.0101 -2.3401 0.2393 C.ar 1 <0> -0.0393 7 N1 -2.4157 -0.2984 0.2400 N.pl3 1 <0> 0.0312 8 O1 -3.4319 -0.9680 0.2899 O.2 1 <0> -0.1566 9 O2 -2.4880 0.9172 0.2142 O.3 1 <0> -0.1510 10 S1 -0.0340 1.5600 0.1170 S.3 1 <0> 0.0465 11 C7 1.6970 2.0974 0.0458 C.3 1 <0> 0.0112 12 H1 2.1904 1.6228 -0.8024 H 1 <0> 0.0984 13 C8 1.7530 3.6187 -0.1168 C.3 1 <0> 0.0697 14 H2 1.2841 3.9018 -1.0591 H 1 <0> 0.0829 15 C9 3.2165 4.0709 -0.1156 C.3 1 <0> 0.0793 16 H3 3.2621 5.1584 -0.1748 H 1 <0> 0.0845 17 C10 3.8840 3.5998 1.1801 C.3 1 <0> 0.0954 18 H4 3.3986 4.0738 2.0332 H 1 <0> 0.0964 19 C11 3.7457 2.0793 1.2925 C.3 1 <0> 0.0993 20 H5 4.1814 1.7432 2.2335 H 1 <0> 0.1217 21 O3 2.3621 1.7240 1.2543 O.3 1 <0> -0.3353 22 C12 4.4764 1.4128 0.1251 C.3 1 <0> 0.0415 23 O4 4.4819 -0.0038 0.3131 O.3 1 <0> -0.5751 24 O5 5.2682 3.9545 1.1605 O.3 1 <0> -0.5493 25 O6 3.8940 3.5007 -1.2371 O.3 1 <0> -0.5401 26 O7 1.0601 4.2406 0.9673 O.3 1 <0> -0.5421 27 H6 0.2871 -4.0388 0.2337 H 1 <0> 0.1510 28 H7 2.3451 -2.6926 0.1332 H 1 <0> 0.1478 29 H8 2.2100 -0.2365 0.0710 H 1 <0> 0.1628 30 H9 -1.9112 -2.9338 0.2839 H 1 <0> 0.1586 31 H10 3.9664 1.6535 -0.8077 H 1 <0> 0.0772 32 H11 5.5026 1.7777 0.0829 H 1 <0> 0.0698 33 H12 4.9297 -0.4923 -0.3911 H 1 <0> 0.3794 34 H13 5.4296 4.9050 1.0862 H 1 <0> 0.3853 35 H14 3.5191 3.7518 -2.0924 H 1 <0> 0.3801 36 H15 0.1270 3.9950 1.0302 H 1 <0> 0.3901 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC03815418 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1378 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0564 3 C3 -1.4064 -0.5323 0.1772 C.3 1 <0> -0.1021 4 C4 -1.9756 0.0797 1.4714 C.3 1 <0> -0.1135 5 C5 -1.0851 -0.2532 2.6598 C.3 1 <0> -0.0424 6 H1 -1.0806 -1.3360 2.7843 H 1 <0> 0.0776 7 C6 -1.6005 0.3571 3.9311 C.ar 1 <0> -0.0777 8 C7 -2.9742 0.4710 4.0964 C.ar 1 <0> -0.1028 9 C8 -3.5002 1.0150 5.2487 C.ar 1 <0> -0.1471 10 C9 -2.6480 1.4512 6.2530 C.ar 1 <0> 0.1026 11 C10 -1.2787 1.3413 6.0863 C.ar 1 <0> -0.1480 12 C11 -0.7495 0.7994 4.9225 C.ar 1 <0> -0.0577 13 C12 0.7502 0.7384 4.8002 C.3 1 <0> -0.0823 14 C13 1.1786 -0.1827 3.6588 C.3 1 <0> -0.1133 15 C14 0.3612 0.2021 2.4252 C.3 1 <0> -0.0750 16 H2 0.3879 1.2814 2.2748 H 1 <0> 0.0867 17 C15 0.8604 -0.5199 1.1907 C.3 1 <0> -0.0783 18 H3 0.7388 -1.5961 1.3133 H 1 <0> 0.0815 19 C16 2.2767 -0.1707 0.7204 C.3 1 <0> -0.1433 20 C17 2.2489 -0.5546 -0.7844 C.3 1 <0> 0.0669 21 H4 2.8367 0.1577 -1.3632 H 1 <0> 0.0649 22 C18 0.7638 -0.4984 -1.2221 C.3 1 <0> 0.1197 23 H5 0.4163 -1.4913 -1.5078 H 1 <0> 0.0706 24 O1 0.6019 0.4156 -2.3086 O.3 1 <0> -0.5544 25 O2 2.7644 -1.8753 -0.9632 O.3 1 <0> -0.5652 26 O3 -3.1559 1.9844 7.3952 O.3 1 <0> -0.5003 27 H6 1.0033 1.9032 -0.0250 H 1 <0> 0.0535 28 H7 -0.5695 1.8864 -0.8582 H 1 <0> 0.0635 29 H8 -0.5046 1.8775 0.9205 H 1 <0> 0.0623 30 H9 -2.0207 -0.2365 -0.6732 H 1 <0> 0.0702 31 H10 -1.3862 -1.6190 0.2597 H 1 <0> 0.0653 32 H11 -2.0364 1.1623 1.3603 H 1 <0> 0.0714 33 H12 -2.9745 -0.3191 1.6483 H 1 <0> 0.0673 34 H13 -3.6371 0.1306 3.3147 H 1 <0> 0.1280 35 H14 -4.5700 1.1016 5.3689 H 1 <0> 0.1277 36 H15 -0.6155 1.6804 6.8684 H 1 <0> 0.1259 37 H16 1.1338 1.7413 4.6125 H 1 <0> 0.0773 38 H17 1.1695 0.3666 5.7351 H 1 <0> 0.0750 39 H18 2.2408 -0.0469 3.4558 H 1 <0> 0.0709 40 H19 0.9854 -1.2202 3.9313 H 1 <0> 0.0669 41 H20 2.4720 0.8946 0.8429 H 1 <0> 0.0790 42 H21 3.0180 -0.7638 1.2560 H 1 <0> 0.0736 43 H22 1.0650 0.1529 -3.1159 H 1 <0> 0.3783 44 H23 3.6843 -1.9797 -0.6837 H 1 <0> 0.3805 45 H24 -3.3231 1.3350 8.0920 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 36 1 27 12 13 1 28 13 14 1 29 13 37 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 41 1 40 19 42 1 41 20 21 1 42 20 22 1 43 20 25 1 44 22 23 1 45 22 24 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE ZINC04404500 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3897 0.0097 C.ar 1 <0> -0.0899 2 C2 1.1691 2.0941 0.0021 C.ar 1 <0> -0.1444 3 C3 2.3804 1.4165 -0.0135 C.ar 1 <0> 0.1110 4 C4 2.4026 0.0286 -0.0217 C.ar 1 <0> -0.1438 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0707 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0378 7 C7 -1.2713 -0.7647 0.0106 C.2 1 <0> -0.2376 8 C8 -2.1308 -0.6985 -1.0391 C.2 1 <0> 0.1265 9 O1 -3.2790 -1.3788 -1.0759 O.3 1 <0> -0.2130 10 C9 -3.8133 -1.9283 0.0323 C.ar 1 <0> 0.1936 11 C10 -5.1371 -2.3448 0.0457 C.ar 1 <0> -0.1834 12 C11 -5.6741 -2.9171 1.1876 C.ar 1 <0> 0.2079 13 C12 -4.9001 -3.0841 2.3313 C.ar 1 <0> -0.2425 14 C13 -3.5799 -2.6737 2.3405 C.ar 1 <0> 0.2405 15 C14 -3.0336 -2.0875 1.1922 C.ar 1 <0> -0.2817 16 C15 -1.6367 -1.6192 1.1574 C.2 1 <0> 0.4358 17 O2 -0.8325 -1.9156 2.0245 O.2 1 <0> -0.4407 18 O3 -2.8202 -2.8370 3.4529 O.3 1 <0> -0.4736 19 O4 -6.9707 -3.3190 1.1905 O.3 1 <0> -0.2848 20 C16 -7.4666 -3.9017 2.3974 C.3 1 <0> 0.2259 21 H1 -6.7813 -4.6797 2.7337 H 1 <0> 0.0778 22 C17 -8.8463 -4.5131 2.1397 C.3 1 <0> 0.0624 23 H2 -9.5213 -3.7438 1.7646 H 1 <0> 0.0948 24 C18 -9.3969 -5.0820 3.4510 C.3 1 <0> 0.0867 25 H3 -8.7484 -5.8853 3.8007 H 1 <0> 0.0774 26 C19 -9.4421 -3.9665 4.4997 C.3 1 <0> 0.0864 27 H4 -9.7806 -4.3751 5.4518 H 1 <0> 0.0891 28 C20 -8.0393 -3.3762 4.6662 C.3 1 <0> 0.1095 29 H5 -7.3616 -4.1474 5.0325 H 1 <0> 0.0877 30 O5 -7.5741 -2.8934 3.4043 O.3 1 <0> -0.3662 31 C21 -8.0875 -2.2212 5.6685 C.3 1 <0> 0.0884 32 O6 -6.7619 -1.7463 5.9120 O.3 1 <0> -0.5657 33 O7 -10.3439 -2.9442 4.0711 O.3 1 <0> -0.5452 34 O8 -10.7146 -5.5912 3.2351 O.3 1 <0> -0.5526 35 O9 -8.7318 -5.5602 1.1741 O.3 1 <0> -0.5569 36 O10 3.5472 2.1134 -0.0214 O.3 1 <0> -0.5000 37 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1287 38 H7 1.1551 3.1740 0.0081 H 1 <0> 0.1323 39 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1321 40 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1278 41 H10 -1.8749 -0.0692 -1.8787 H 1 <0> 0.2019 42 H11 -5.7497 -2.2223 -0.8352 H 1 <0> 0.1559 43 H12 -5.3310 -3.5346 3.2132 H 1 <0> 0.1481 44 H13 -2.3502 -3.6814 3.4877 H 1 <0> 0.4037 45 H14 -8.6942 -1.4122 5.2617 H 1 <0> 0.0699 46 H15 -8.5261 -2.5696 6.6035 H 1 <0> 0.0674 47 H16 -6.7162 -1.0121 6.5396 H 1 <0> 0.3861 48 H17 -11.2520 -3.2500 3.9412 H 1 <0> 0.3903 49 H18 -10.7602 -6.2979 2.5767 H 1 <0> 0.3967 50 H19 -8.3844 -5.2708 0.3194 H 1 <0> 0.3950 51 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 20 1 32 20 21 1 33 20 30 1 34 20 22 1 35 22 23 1 36 22 24 1 37 22 35 1 38 24 25 1 39 24 26 1 40 24 34 1 41 26 27 1 42 26 28 1 43 26 33 1 44 28 29 1 45 28 30 1 46 28 31 1 47 31 32 1 48 31 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC01586659 12 11 0 0 0 SMALL USER_CHARGES 4-chlorobutanenitrile @ATOM 1 C1 -0.7340 1.9612 1.2689 C.3 1 <0> -0.1302 2 C2 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0241 3 C3 0.0021 -0.0041 0.0020 C.1 1 <0> 0.2012 4 N1 0.0175 -1.1399 -0.0042 N.1 1 <0> -0.4278 5 C4 -0.7548 3.4910 1.2773 C.3 1 <0> -0.0355 6 Cl1 -1.5987 4.0725 2.7607 Cl 1 <0> -0.1782 7 H1 -1.7566 1.5839 1.2767 H 1 <0> 0.0852 8 H2 -0.2068 1.6001 2.1520 H 1 <0> 0.0852 9 H3 1.0047 1.8451 0.0024 H 1 <0> 0.1131 10 H4 -0.5451 1.8289 -0.8729 H 1 <0> 0.1131 11 H5 0.2678 3.8683 1.2696 H 1 <0> 0.0990 12 H6 -1.2820 3.8521 0.3943 H 1 <0> 0.0990 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 3 9 5 6 1 10 5 11 1 11 5 12 1 @MOLECULE ZINC12496804 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1048 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0716 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1909 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0717 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0892 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1498 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0662 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0671 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0638 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0501 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5360 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5225 13 O3 2.1377 1.1286 3.6532 O.3 1 <0> -0.7491 14 P1 2.7732 2.1120 4.7582 P.3 1 <0> 2.1370 15 O4 3.7499 3.1192 4.0610 O.2 1 <0> -1.1850 16 O5 1.6267 2.9058 5.4722 O.3 1 <0> -1.1890 17 O6 3.5616 1.2680 5.8168 O.3 1 <0> -1.1831 18 O7 0.0305 -0.3564 2.4985 O.3 1 <0> -0.5586 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7392 20 P2 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1363 21 O9 -3.2594 3.0327 2.5088 O.2 1 <0> -1.1916 22 O10 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.1849 23 O11 -4.6570 1.1806 1.4309 O.3 1 <0> -1.1841 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5137 25 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0790 26 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0436 27 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3685 28 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3406 29 H9 0.4848 -0.7478 3.2571 H 1 <0> 0.3677 30 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3390 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 29 1 26 19 20 1 27 20 21 2 28 20 22 1 29 20 23 1 30 24 30 1 @MOLECULE ZINC03881360 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1501 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0607 3 C3 -1.4142 -0.5425 0.0489 C.3 1 <0> -0.0941 4 C4 -2.0973 0.0441 1.2987 C.3 1 <0> -0.1141 5 C5 -1.3125 -0.3073 2.5542 C.3 1 <0> -0.0425 6 H1 -1.3075 -1.3927 2.6533 H 1 <0> 0.0777 7 C6 -1.9424 0.2651 3.7900 C.ar 1 <0> -0.0770 8 C7 -3.3273 0.3484 3.8443 C.ar 1 <0> -0.1030 9 C8 -3.9576 0.8569 4.9598 C.ar 1 <0> -0.1470 10 C9 -3.2003 1.2884 6.0396 C.ar 1 <0> 0.1021 11 C10 -1.8198 1.2087 5.9840 C.ar 1 <0> -0.1479 12 C11 -1.1856 0.7013 4.8579 C.ar 1 <0> -0.0582 13 C12 0.3200 0.6669 4.8604 C.3 1 <0> -0.0822 14 C13 0.8561 -0.2330 3.7476 C.3 1 <0> -0.1134 15 C14 0.1446 0.1628 2.4542 C.3 1 <0> -0.0759 16 H2 0.1741 1.2443 2.3212 H 1 <0> 0.0842 17 C15 0.7512 -0.5345 1.2564 C.3 1 <0> -0.0740 18 H3 0.6224 -1.6140 1.3350 H 1 <0> 0.0828 19 C16 2.2091 -0.2046 0.9567 C.3 1 <0> -0.1441 20 C17 2.3296 -0.2454 -0.5872 C.3 1 <0> 0.0679 21 H4 2.7000 0.7100 -0.9588 H 1 <0> 0.0614 22 C18 0.8992 -0.5108 -1.1319 C.3 1 <0> 0.1243 23 H5 0.7231 0.0563 -2.0459 H 1 <0> 0.0630 24 O1 0.6936 -1.9074 -1.3539 O.3 1 <0> -0.5465 25 O2 3.2095 -1.2995 -0.9827 O.3 1 <0> -0.5624 26 O3 -3.8114 1.7866 7.1465 O.3 1 <0> -0.5004 27 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0565 28 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0583 29 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0742 30 H9 -1.9557 -0.2363 -0.8462 H 1 <0> 0.0645 31 H10 -1.3938 -1.6303 0.1152 H 1 <0> 0.0740 32 H11 -2.1534 1.1283 1.2019 H 1 <0> 0.0678 33 H12 -3.1059 -0.3612 1.3804 H 1 <0> 0.0666 34 H13 -3.9166 0.0119 3.0041 H 1 <0> 0.1278 35 H14 -5.0353 0.9194 4.9932 H 1 <0> 0.1275 36 H15 -1.2303 1.5447 6.8243 H 1 <0> 0.1258 37 H16 0.7004 1.6782 4.7161 H 1 <0> 0.0768 38 H17 0.6669 0.2901 5.8226 H 1 <0> 0.0748 39 H18 1.9304 -0.0840 3.6396 H 1 <0> 0.0705 40 H19 0.6513 -1.2763 3.9877 H 1 <0> 0.0670 41 H20 2.4554 0.7900 1.3285 H 1 <0> 0.0700 42 H21 2.8651 -0.9498 1.4065 H 1 <0> 0.0738 43 H22 1.2383 -2.2774 -2.0621 H 1 <0> 0.3830 44 H23 4.1131 -1.2023 -0.6523 H 1 <0> 0.3809 45 H24 -4.0209 1.1191 7.8141 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 36 1 27 12 13 1 28 13 14 1 29 13 37 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 41 1 40 19 42 1 41 20 21 1 42 20 22 1 43 20 25 1 44 22 23 1 45 22 24 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE ZINC00161387 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0726 2 C2 1.1686 2.0871 0.0021 C.ar 1 <0> -0.1408 3 C3 2.3820 1.4095 -0.0131 C.ar 1 <0> 0.1667 4 C4 2.3981 0.0196 -0.0208 C.ar 1 <0> -0.1225 5 C5 1.2085 -0.6831 -0.0132 C.ar 1 <0> -0.0079 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1216 7 Cl1 1.2265 -2.4190 -0.0233 Cl 1 <0> -0.0525 8 N1 3.5810 2.1226 -0.0212 N.pl3 1 <0> -0.4725 9 N2 4.7064 1.4922 -0.0354 N.2 1 <0> -0.0951 10 C7 5.8374 2.1649 -0.0430 C.2 1 <0> 0.1563 11 C8 5.8189 3.5968 -0.0356 C.1 1 <0> 0.2177 12 N3 5.8043 4.7327 -0.0297 N.1 1 <0> -0.3561 13 C9 7.0867 1.4651 -0.0587 C.1 1 <0> 0.2841 14 N4 8.0777 0.9099 -0.0712 N.1 1 <0> -0.3619 15 H1 -0.9596 1.9048 0.0260 H 1 <0> 0.1449 16 H2 1.1527 3.1670 0.0077 H 1 <0> 0.1383 17 H3 3.3391 -0.5102 -0.0330 H 1 <0> 0.1527 18 H4 -0.9265 -0.5555 0.0083 H 1 <0> 0.1412 19 H5 3.5685 3.0925 -0.0162 H 1 <0> 0.4016 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 7 1 12 6 18 1 13 8 9 1 14 8 19 1 15 9 10 2 16 10 11 1 17 10 13 1 18 11 12 3 19 13 14 3 @MOLECULE ZINC04404502 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3897 0.0097 C.ar 1 <0> -0.0903 2 C2 1.1691 2.0941 0.0021 C.ar 1 <0> -0.1446 3 C3 2.3804 1.4165 -0.0135 C.ar 1 <0> 0.1107 4 C4 2.4026 0.0286 -0.0217 C.ar 1 <0> -0.1436 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0707 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0374 7 C7 -1.2713 -0.7647 0.0106 C.2 1 <0> -0.2383 8 C8 -2.1308 -0.6985 -1.0391 C.2 1 <0> 0.1262 9 O1 -3.2790 -1.3788 -1.0759 O.3 1 <0> -0.2138 10 C9 -3.8133 -1.9283 0.0323 C.ar 1 <0> 0.1917 11 C10 -5.1371 -2.3448 0.0457 C.ar 1 <0> -0.1854 12 C11 -5.6741 -2.9171 1.1876 C.ar 1 <0> 0.2047 13 C12 -4.9001 -3.0841 2.3313 C.ar 1 <0> -0.2412 14 C13 -3.5799 -2.6737 2.3405 C.ar 1 <0> 0.2397 15 C14 -3.0336 -2.0875 1.1922 C.ar 1 <0> -0.2815 16 C15 -1.6367 -1.6192 1.1574 C.2 1 <0> 0.4353 17 O2 -0.8325 -1.9156 2.0245 O.2 1 <0> -0.4410 18 O3 -2.8202 -2.8370 3.4529 O.3 1 <0> -0.4775 19 O4 -6.9707 -3.3190 1.1905 O.3 1 <0> -0.3102 20 C16 -7.4666 -3.9017 2.3974 C.3 1 <0> 0.2129 21 H1 -7.3006 -3.2151 3.2275 H 1 <0> 0.1208 22 C17 -8.9659 -4.1756 2.2535 C.3 1 <0> 0.0664 23 H2 -9.3531 -4.5826 3.1876 H 1 <0> 0.1040 24 C18 -9.1862 -5.1870 1.1243 C.3 1 <0> 0.0838 25 H3 -8.8442 -4.7607 0.1812 H 1 <0> 0.0824 26 C19 -8.3896 -6.4590 1.4304 C.3 1 <0> 0.0899 27 H4 -8.4963 -7.1631 0.6052 H 1 <0> 0.0852 28 C20 -6.9125 -6.0968 1.6061 C.3 1 <0> 0.0998 29 H5 -6.5270 -5.6811 0.6752 H 1 <0> 0.0899 30 O5 -6.7812 -5.1298 2.6503 O.3 1 <0> -0.3523 31 C21 -6.1191 -7.3531 1.9711 C.3 1 <0> 0.0891 32 O6 -4.7259 -7.0388 2.0209 O.3 1 <0> -0.5670 33 O7 -8.8829 -7.0537 2.6325 O.3 1 <0> -0.5490 34 O8 -10.5766 -5.5028 1.0299 O.3 1 <0> -0.5588 35 O9 -9.6465 -2.9576 1.9448 O.3 1 <0> -0.5504 36 O10 3.5472 2.1134 -0.0214 O.3 1 <0> -0.5000 37 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1284 38 H7 1.1551 3.1740 0.0081 H 1 <0> 0.1321 39 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1321 40 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1279 41 H10 -1.8749 -0.0692 -1.8787 H 1 <0> 0.2012 42 H11 -5.7497 -2.2223 -0.8352 H 1 <0> 0.1535 43 H12 -5.3310 -3.5346 3.2132 H 1 <0> 0.1535 44 H13 -2.3502 -3.6814 3.4877 H 1 <0> 0.4063 45 H14 -6.4443 -7.7179 2.9454 H 1 <0> 0.0691 46 H15 -6.2912 -8.1229 1.2189 H 1 <0> 0.0648 47 H16 -4.1611 -7.7903 2.2473 H 1 <0> 0.3846 48 H17 -9.8160 -7.3045 2.5930 H 1 <0> 0.3898 49 H18 -11.1414 -4.7403 0.8434 H 1 <0> 0.3953 50 H19 -9.5458 -2.2696 2.6168 H 1 <0> 0.3889 51 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 20 1 32 20 21 1 33 20 30 1 34 20 22 1 35 22 23 1 36 22 24 1 37 22 35 1 38 24 25 1 39 24 26 1 40 24 34 1 41 26 27 1 42 26 28 1 43 26 33 1 44 28 29 1 45 28 30 1 46 28 31 1 47 31 32 1 48 31 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC08613701 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5396 0.0105 C.3 1 <0> -0.2001 2 C2 1.4941 1.8898 -0.0021 C.3 1 <0> 0.0779 3 H1 1.6698 2.8560 -0.4751 H 1 <0> 0.0915 4 C3 2.0564 0.7339 -0.8673 C.3 1 <0> 0.0900 5 H2 1.9340 0.9601 -1.9265 H 1 <0> 0.0932 6 O1 1.2747 -0.4169 -0.5096 O.3 1 <0> -0.3138 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3016 8 H3 -0.1287 -0.3812 1.0163 H 1 <0> 0.1196 9 N1 -1.0684 -0.5109 -0.8602 N.am 1 <0> -0.5487 10 C5 -2.3703 -0.1962 -0.5804 C.2 1 <0> 0.1741 11 C6 -3.3568 -0.6630 -1.3754 C.2 1 <0> -0.2920 12 C7 -3.0206 -1.4723 -2.4873 C.2 1 <0> 0.5478 13 O2 -3.8929 -1.9046 -3.2189 O.2 1 <0> -0.5171 14 N2 -1.7255 -1.7596 -2.7290 N.am 1 <0> -0.6631 15 C8 -0.7617 -1.2768 -1.9230 C.2 1 <0> 0.6850 16 O3 0.4022 -1.5400 -2.1562 O.2 1 <0> -0.4952 17 C9 3.5328 0.4974 -0.5429 C.3 1 <0> 0.0870 18 O4 4.0630 -0.4900 -1.4295 O.3 1 <0> -0.5646 19 O5 2.0408 1.8592 1.3179 O.3 1 <0> -0.5493 20 H4 -0.4967 1.9161 0.9150 H 1 <0> 0.1058 21 H5 -0.5138 1.9257 -0.8806 H 1 <0> 0.0993 22 H6 -2.6077 0.4223 0.2725 H 1 <0> 0.1772 23 H7 -4.3886 -0.4225 -1.1657 H 1 <0> 0.1727 24 H8 4.0853 1.4291 -0.6644 H 1 <0> 0.0604 25 H9 3.6276 0.1503 0.4860 H 1 <0> 0.0640 26 H10 4.9972 -0.6908 -1.2811 H 1 <0> 0.3810 27 H11 1.6397 2.4964 1.9246 H 1 <0> 0.3862 28 H12 -1.4872 -2.3134 -3.4889 H 1 <0> 0.4296 @BOND 1 1 7 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 15 am 15 9 10 1 16 10 11 2 17 10 22 1 18 11 12 1 19 11 23 1 20 12 13 2 21 12 14 am 22 14 15 am 23 14 28 1 24 15 16 2 25 17 18 1 26 17 24 1 27 17 25 1 28 18 26 1 29 19 27 1 @MOLECULE ZINC02004208 12 11 0 0 0 SMALL USER_CHARGES (2S)-2-bromobutanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1425 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0389 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0940 4 C3 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4756 5 O1 1.1310 0.9609 2.5747 O.co2 1 <0> -0.6265 6 Br1 -0.6159 3.5398 1.3591 Br 1 <0> -0.1847 7 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4642 8 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6272 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0695 10 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0764 11 O3 -0.8287 0.4688 3.4697 O.co2 1 <0> -0.7680 12 O4 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7917 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 11 1 10 7 8 2 11 7 12 1 @MOLECULE ZINC00388410 14 13 0 0 0 SMALL USER_CHARGES 3-oxopentanedioic acid @ATOM 1 C1 -3.8890 1.4280 0.0283 C.3 1 <0> -0.2069 2 C2 -2.4615 0.9450 0.0189 C.2 1 <0> 0.3264 3 O1 -2.2248 -0.2392 0.0113 O.2 1 <0> -0.3668 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.2069 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4580 6 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6020 7 C5 -4.8202 0.2431 0.0262 C.2 1 <0> 0.4580 8 O3 -4.3708 -0.8785 0.0180 O.co2 1 <0> -0.6020 9 H1 -4.0498 1.9769 0.8486 H 1 <0> 0.0805 10 H2 -4.0727 2.0360 -0.8576 H 1 <0> 0.0855 11 H3 -1.3864 2.5094 0.8388 H 1 <0> 0.0805 12 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0856 13 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7950 14 O5 -6.1489 0.4337 0.0336 O.co2 1 <0> -0.7950 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 11 1 9 4 12 1 10 5 6 2 11 5 13 1 12 7 8 2 13 7 14 1 @MOLECULE ZINC01624515 29 29 0 0 0 SMALL USER_CHARGES 2-benzoylaminopentanedioic acid @ATOM 1 C1 -1.3297 7.9732 2.2186 C.ar 1 <0> -0.1113 2 C2 -2.3645 7.3122 2.8563 C.ar 1 <0> -0.1337 3 C3 -2.4498 5.9366 2.7950 C.ar 1 <0> -0.0668 4 C4 -1.4891 5.2117 2.0882 C.ar 1 <0> -0.1092 5 C5 -0.4445 5.8843 1.4521 C.ar 1 <0> -0.0858 6 C6 -0.3741 7.2606 1.5163 C.ar 1 <0> -0.1288 7 C7 -1.5740 3.7373 2.0189 C.2 1 <0> 0.5515 8 O1 -2.4819 3.1539 2.5781 O.2 1 <0> -0.5505 9 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.6825 10 C8 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0991 11 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0867 12 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0863 13 C10 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1535 14 C11 -0.0473 1.1067 -2.4714 C.2 1 <0> 0.4615 15 O2 0.9454 0.4249 -2.3737 O.co2 1 <0> -0.6385 16 C12 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4650 17 O3 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6397 18 H2 -1.2679 9.0503 2.2690 H 1 <0> 0.1192 19 H3 -3.1073 7.8743 3.4028 H 1 <0> 0.1225 20 H4 -3.2581 5.4218 3.2932 H 1 <0> 0.1336 21 H5 0.3045 5.3289 0.9073 H 1 <0> 0.1289 22 H6 0.4311 7.7826 1.0208 H 1 <0> 0.1243 23 H7 0.0799 3.5058 0.8893 H 1 <0> 0.3915 24 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0855 25 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0575 26 H10 -1.7753 1.2154 -1.2238 H 1 <0> 0.0610 27 H11 -0.7675 2.6825 -1.2255 H 1 <0> 0.0574 28 O4 -0.5219 1.4312 -3.6843 O.co2 1 <0> -0.7905 29 O5 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7682 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 23 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 2 27 14 28 1 28 16 17 2 29 16 29 1 @MOLECULE ZINC00895421 12 11 0 0 0 SMALL USER_CHARGES 2-aminopropanedioic acid @ATOM 1 C1 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0666 2 C2 -0.8745 3.0288 -1.0239 C.2 1 <0> 0.4728 3 O1 -0.0690 3.6348 -0.3578 O.co2 1 <0> -0.6356 4 C3 -0.1304 1.1406 -2.4157 C.2 1 <0> 0.4755 5 O2 1.0369 0.8287 -2.4262 O.co2 1 <0> -0.6352 6 H1 -1.8010 1.1074 -1.0883 H 1 <0> 0.1363 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.4159 8 H3 0.9253 1.3792 0.0006 H 1 <0> 0.4344 9 O3 -1.8398 3.6932 -1.6785 O.co2 1 <0> -0.7061 10 O4 -0.8347 1.1430 -3.5584 O.co2 1 <0> -0.7062 11 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6040 12 H4 -0.4761 1.3157 0.8986 H 1 <0> 0.4188 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 11 1 5 2 3 2 6 2 9 1 7 4 5 2 8 4 10 1 9 7 11 1 10 8 11 1 11 11 12 1 @MOLECULE ZINC01746655 29 29 0 0 0 SMALL USER_CHARGES 2-benzoylaminopentanedioic acid @ATOM 1 C1 1.0187 -4.9085 -0.7031 C.ar 1 <0> -0.1113 2 C2 1.9856 -4.2027 -1.3969 C.ar 1 <0> -0.1336 3 C3 1.9723 -2.8232 -1.3938 C.ar 1 <0> -0.0668 4 C4 0.9809 -2.1396 -0.6883 C.ar 1 <0> -0.1091 5 C5 0.0118 -2.8576 0.0142 C.ar 1 <0> -0.0859 6 C6 0.0331 -4.2369 -0.0018 C.ar 1 <0> -0.1287 7 C7 0.9608 -0.6613 -0.6802 C.2 1 <0> 0.5514 8 O1 1.8090 -0.0386 -1.2888 O.2 1 <0> -0.5505 9 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6824 10 C8 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0991 11 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0867 12 C9 -0.7339 1.9542 1.2689 C.3 1 <0> -0.0864 13 C10 0.0735 1.5535 2.5052 C.3 1 <0> -0.1534 14 C11 -0.6319 2.0395 3.7450 C.2 1 <0> 0.4614 15 O2 -1.6735 2.6443 3.6497 O.co2 1 <0> -0.6384 16 C12 -0.7467 1.9600 -1.2108 C.2 1 <0> 0.4650 17 O3 -1.2027 1.1729 -2.0061 O.co2 1 <0> -0.6397 18 H2 1.0331 -5.9884 -0.7094 H 1 <0> 0.1192 19 H3 2.7522 -4.7330 -1.9424 H 1 <0> 0.1224 20 H4 2.7276 -2.2735 -1.9358 H 1 <0> 0.1336 21 H5 -0.7555 -2.3345 0.5657 H 1 <0> 0.1289 22 H6 -0.7188 -4.7937 0.5377 H 1 <0> 0.1243 23 H7 -0.6748 -0.5010 0.4877 H 1 <0> 0.3915 24 H8 -0.8273 3.0396 1.2319 H 1 <0> 0.0855 25 H9 -1.7260 1.5058 1.3219 H 1 <0> 0.0575 26 H10 0.1669 0.4682 2.5421 H 1 <0> 0.0574 27 H11 1.0656 2.0020 2.4522 H 1 <0> 0.0610 28 O4 -0.1029 1.8006 4.9554 O.co2 1 <0> -0.7906 29 O5 -0.8892 3.2790 -1.4148 O.co2 1 <0> -0.7682 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 23 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 2 27 14 28 1 28 16 17 2 29 16 29 1 @MOLECULE ZINC06363706 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3672 -0.3554 0.3698 C.3 1 <0> -0.1396 2 C2 0.1025 -0.0919 0.0361 C.3 1 <0> 0.2179 3 C3 0.3365 1.4156 -0.0807 C.3 1 <0> -0.1703 4 C4 0.9541 -0.6393 1.1046 C.1 1 <0> 0.1759 5 N1 1.6114 -1.0618 1.9293 N.1 1 <0> -0.4023 6 O1 0.4298 -0.7222 -1.2039 O.3 1 <0> -0.3706 7 C5 1.8119 -0.6311 -1.5552 C.3 1 <0> 0.2094 8 H1 2.4245 -0.8592 -0.6830 H 1 <0> 0.1023 9 C6 2.1218 -1.6310 -2.6723 C.3 1 <0> 0.0657 10 H2 1.8595 -2.6368 -2.3440 H 1 <0> 0.0727 11 C7 1.3017 -1.2678 -3.9140 C.3 1 <0> 0.0831 12 H3 0.2390 -1.3560 -3.6878 H 1 <0> 0.0869 13 C8 1.6212 0.1743 -4.3195 C.3 1 <0> 0.0924 14 H4 1.0010 0.4597 -5.1692 H 1 <0> 0.0711 15 C9 1.3307 1.1045 -3.1388 C.3 1 <0> 0.1033 16 H5 0.2702 1.0577 -2.8916 H 1 <0> 0.0887 17 O2 2.1022 0.6927 -2.0084 O.3 1 <0> -0.3498 18 C10 1.7039 2.5396 -3.5160 C.3 1 <0> 0.0886 19 O3 1.3254 3.4237 -2.4590 O.3 1 <0> -0.5675 20 O4 3.0004 0.2746 -4.6799 O.3 1 <0> -0.5333 21 O5 1.6376 -2.1528 -4.9845 O.3 1 <0> -0.5534 22 O6 3.5148 -1.5793 -2.9867 O.3 1 <0> -0.5174 23 H6 -1.9987 0.0667 -0.4119 H 1 <0> 0.0876 24 H7 -1.5381 -1.4300 0.4342 H 1 <0> 0.0727 25 H8 -1.6119 0.1092 1.3250 H 1 <0> 0.0840 26 H9 -0.0319 1.9112 0.8175 H 1 <0> 0.0717 27 H10 1.4033 1.6102 -0.1914 H 1 <0> 0.0854 28 H11 -0.1951 1.7994 -0.9514 H 1 <0> 0.0890 29 H12 2.7801 2.6049 -3.6765 H 1 <0> 0.0667 30 H13 1.1824 2.8223 -4.4304 H 1 <0> 0.0612 31 H14 1.5325 4.3526 -2.6301 H 1 <0> 0.3829 32 H15 3.2557 -0.2927 -5.4202 H 1 <0> 0.3840 33 H16 1.4660 -3.0850 -4.7927 H 1 <0> 0.3853 34 H17 4.0941 -1.7946 -2.2429 H 1 <0> 0.3758 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 3 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 1 20 11 13 1 21 11 21 1 22 13 14 1 23 13 15 1 24 13 20 1 25 15 16 1 26 15 17 1 27 15 18 1 28 18 19 1 29 18 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 @MOLECULE ZINC05275264 56 59 0 0 0 SMALL USER_CHARGES 17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 8.2920 -2.2879 -5.0861 C.3 1 <0> -0.1966 2 C2 7.0255 -2.0378 -4.2648 C.3 1 <0> 0.0860 3 H1 7.2711 -2.0581 -3.2030 H 1 <0> 0.1053 4 C3 6.4465 -0.6755 -4.6263 C.3 1 <0> 0.1048 5 C4 7.5298 0.4219 -4.4518 C.3 1 <0> -0.1599 6 C5 7.2091 1.1509 -3.1200 C.3 1 <0> -0.1163 7 C6 6.1588 0.2507 -2.4517 C.3 1 <0> -0.0735 8 H2 6.6905 -0.6122 -2.0044 H 1 <0> 0.0699 9 C7 5.3343 -0.2402 -3.6571 C.3 1 <0> -0.0259 10 C8 4.3247 -1.2902 -3.2717 C.3 1 <0> -0.1231 11 C9 4.0194 -1.2003 -1.7609 C.3 1 <0> -0.1080 12 C10 3.9178 0.2722 -1.3923 C.3 1 <0> -0.0753 13 H3 3.3246 0.7758 -2.1694 H 1 <0> 0.0750 14 C11 5.3258 0.8778 -1.3770 C.3 1 <0> -0.0725 15 H4 5.8086 0.6119 -0.4178 H 1 <0> 0.0691 16 C12 5.2040 2.3935 -1.3899 C.3 1 <0> -0.1096 17 C13 4.5678 2.8003 -0.0500 C.3 1 <0> -0.0992 18 C14 3.2704 2.0452 0.1641 C.2 1 <0> -0.0131 19 C15 2.2141 2.7570 0.5568 C.2 1 <0> -0.2457 20 C16 0.9226 2.1250 0.8244 C.2 1 <0> 0.3864 21 O1 -0.0882 2.7901 0.9580 O.2 1 <0> -0.4617 22 C17 0.8845 0.6155 0.9235 C.3 1 <0> -0.1576 23 C18 1.7826 0.0375 -0.1642 C.3 1 <0> -0.1079 24 C19 3.2116 0.5576 -0.0696 C.3 1 <0> -0.0246 25 C20 3.9112 -0.1666 1.0761 C.3 1 <0> -0.1420 26 C21 4.6097 0.9346 -4.3368 C.3 1 <0> -0.1362 27 O2 5.9538 -0.6720 -5.9661 O.3 1 <0> -0.5468 28 O3 6.0637 -3.0553 -4.5508 O.3 1 <0> -0.5485 29 H5 9.0256 -1.5118 -4.8679 H 1 <0> 0.0730 30 H6 8.7062 -3.2624 -4.8275 H 1 <0> 0.0688 31 H7 8.0464 -2.2676 -6.1478 H 1 <0> 0.0587 32 H8 7.4876 1.1226 -5.2839 H 1 <0> 0.0754 33 H9 8.5156 -0.0386 -4.3974 H 1 <0> 0.0737 34 H10 6.8206 2.1491 -3.3050 H 1 <0> 0.0741 35 H11 8.1065 1.2094 -2.4975 H 1 <0> 0.0642 36 H12 3.3893 -1.1074 -3.8231 H 1 <0> 0.0556 37 H13 4.6545 -2.2969 -3.5115 H 1 <0> 0.1022 38 H14 3.0778 -1.7063 -1.5501 H 1 <0> 0.0657 39 H15 4.8256 -1.6736 -1.2005 H 1 <0> 0.0633 40 H16 4.5674 2.7218 -2.2071 H 1 <0> 0.0698 41 H17 6.1903 2.8479 -1.4743 H 1 <0> 0.0734 42 H18 4.3667 3.8718 -0.0615 H 1 <0> 0.0769 43 H19 5.2611 2.5733 0.7595 H 1 <0> 0.0838 44 H20 2.3176 3.8285 0.6790 H 1 <0> 0.1306 45 H21 1.2098 0.3324 1.8257 H 1 <0> 0.0912 46 H22 -0.1419 0.2661 0.7759 H 1 <0> 0.0936 47 H23 1.8023 -1.0491 -0.0704 H 1 <0> 0.0828 48 H24 1.3799 0.3010 -1.1422 H 1 <0> 0.0696 49 H25 3.9163 -1.2386 0.8791 H 1 <0> 0.0677 50 H26 4.9370 0.1923 1.1603 H 1 <0> 0.0617 51 H27 3.3802 0.0291 2.0077 H 1 <0> 0.0580 52 H28 5.3434 1.6615 -4.6851 H 1 <0> 0.0530 53 H29 4.0338 0.5646 -5.1851 H 1 <0> 0.0597 54 H30 3.9384 1.4101 -3.6217 H 1 <0> 0.0545 55 H31 6.6273 -0.8622 -6.6334 H 1 <0> 0.3704 56 H32 5.7981 -3.0955 -5.4798 H 1 <0> 0.3766 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 28 1 8 4 9 1 9 4 5 1 10 4 27 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 24 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 24 1 40 18 19 2 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 25 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC01628352 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3619 0.0095 C.ar 1 <0> -0.1476 2 C2 1.1699 2.0834 0.0021 C.ar 1 <0> -0.0926 3 C3 2.3856 1.4363 -0.0130 C.ar 1 <0> -0.1330 4 C4 2.4281 0.0453 -0.0209 C.ar 1 <0> 0.1052 5 C5 1.2232 -0.6809 -0.0133 C.ar 1 <0> -0.1302 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0637 7 C7 1.6013 -2.0980 -0.0250 C.2 1 <0> 0.0129 8 C8 2.9450 -2.1460 -0.0384 C.2 1 <0> 0.0317 9 N1 3.4563 -0.8698 -0.0361 N.pl3 1 <0> -0.5896 10 H1 4.4005 -0.6474 -0.0443 H 1 <0> 0.4210 11 O1 0.7524 -3.1634 -0.0221 O.3 1 <0> -0.4700 12 H2 -0.9613 1.8847 0.0259 H 1 <0> 0.1247 13 H3 1.1390 3.1630 0.0078 H 1 <0> 0.1276 14 H4 3.3028 2.0064 -0.0191 H 1 <0> 0.1229 15 H5 -0.9247 -0.5586 0.0083 H 1 <0> 0.1235 16 H6 3.5342 -3.0511 -0.0489 H 1 <0> 0.1762 17 H7 0.4981 -3.4661 -0.9047 H 1 <0> 0.3812 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 16 1 17 9 10 1 18 11 17 1 @MOLECULE ZINC12494147 49 52 0 0 0 SMALL USER_CHARGES (8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.0796 0.7305 -2.4395 C.3 1 <0> -0.1475 2 C2 -0.6267 1.6049 -1.3080 C.3 1 <0> -0.0446 3 C3 -2.1331 1.6517 -1.3493 C.3 1 <0> -0.1038 4 C4 -2.6205 2.8513 -2.1733 C.3 1 <0> -0.1092 5 C5 -1.6032 3.2398 -3.2392 C.3 1 <0> -0.0683 6 H1 -1.3633 2.3772 -3.8604 H 1 <0> 0.0819 7 C6 -0.3328 3.7778 -2.5798 C.3 1 <0> -0.0707 8 H2 -0.5509 4.8258 -2.2910 H 1 <0> 0.0621 9 C7 -0.0247 3.0242 -1.3203 C.3 1 <0> -0.0702 10 H3 -0.4379 3.5918 -0.4604 H 1 <0> 0.0762 11 C8 1.4578 2.7493 -1.0249 C.3 1 <0> -0.1166 12 C9 1.4091 1.6065 0.0252 C.3 1 <0> -0.1572 13 C10 -0.0399 1.0581 0.0116 C.3 1 <0> 0.1012 14 H4 -0.0440 -0.0258 -0.0035 H 1 <0> 0.0584 15 O1 -0.7722 1.5656 1.1238 O.3 1 <0> -0.5586 16 C11 0.8182 3.8343 -3.5705 C.3 1 <0> -0.1063 17 C12 0.3216 4.3537 -4.9222 C.3 1 <0> -0.0973 18 C13 -0.9867 5.0852 -4.7312 C.2 1 <0> -0.0115 19 C14 -1.0886 6.3676 -5.0632 C.2 1 <0> -0.2443 20 C15 -2.3380 7.1016 -4.8838 C.2 1 <0> 0.3869 21 O2 -2.4143 8.2614 -5.2364 O.2 1 <0> -0.4658 22 C16 -3.5348 6.4260 -4.2658 C.3 1 <0> -0.1602 23 C17 -3.0698 5.2690 -3.3785 C.3 1 <0> -0.1072 24 C18 -2.1649 4.3280 -4.1652 C.3 1 <0> -0.0352 25 C19 -2.9442 3.6658 -5.3032 C.3 1 <0> -0.1395 26 H5 -0.2897 -0.3170 -2.2233 H 1 <0> 0.0551 27 H6 -0.5570 1.0105 -3.3785 H 1 <0> 0.0659 28 H7 0.9976 0.8754 -2.5222 H 1 <0> 0.0601 29 H8 -2.5384 1.7241 -0.3339 H 1 <0> 0.0760 30 H9 -2.5177 0.7258 -1.7966 H 1 <0> 0.0567 31 H10 -2.7873 3.6989 -1.5023 H 1 <0> 0.0642 32 H11 -3.5711 2.5943 -2.6482 H 1 <0> 0.0636 33 H12 1.9290 3.6369 -0.5955 H 1 <0> 0.0626 34 H13 1.9916 2.4359 -1.9179 H 1 <0> 0.0718 35 H14 1.6511 1.9960 1.0135 H 1 <0> 0.0692 36 H15 2.1092 0.8177 -0.2484 H 1 <0> 0.0683 37 H16 -0.4345 1.2760 1.9823 H 1 <0> 0.3763 38 H17 1.5860 4.5102 -3.1950 H 1 <0> 0.0670 39 H18 1.2430 2.8446 -3.7099 H 1 <0> 0.0712 40 H19 1.0616 5.0398 -5.3351 H 1 <0> 0.0761 41 H20 0.1786 3.5160 -5.6021 H 1 <0> 0.0832 42 H21 -0.2288 6.8771 -5.4747 H 1 <0> 0.1296 43 H22 -4.1312 6.0776 -4.9889 H 1 <0> 0.0929 44 H23 -4.0767 7.1524 -3.6513 H 1 <0> 0.0957 45 H24 -3.9447 4.7206 -3.0187 H 1 <0> 0.0832 46 H25 -2.5266 5.6680 -2.5184 H 1 <0> 0.0723 47 H26 -2.2916 2.9743 -5.8362 H 1 <0> 0.0612 48 H27 -3.7937 3.1201 -4.8924 H 1 <0> 0.0670 49 H28 -3.3025 4.4311 -5.9916 H 1 <0> 0.0582 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC12406184 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3581 0.0095 C.2 1 <0> -0.2837 2 C2 1.2120 2.0690 0.0016 C.2 1 <0> 0.3862 3 C3 2.4253 1.3328 -0.0139 C.2 1 <0> -0.2838 4 C4 2.3785 -0.0287 -0.0208 C.2 1 <0> 0.1088 5 N1 1.1834 -0.6831 -0.0134 N.pl3 1 <0> -0.5363 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1088 7 C6 -1.2752 -0.7548 0.0102 C.2 1 <0> 0.5297 8 O1 -2.3383 -0.1520 0.0236 O.co2 1 <0> -0.6647 9 O2 -1.2658 -1.9769 0.0035 O.co2 1 <0> -0.6777 10 C7 3.6400 -0.8057 -0.0370 C.2 1 <0> 0.5298 11 O3 4.7153 -0.2250 -0.0442 O.co2 1 <0> -0.6646 12 O4 3.6051 -2.0273 -0.0433 O.co2 1 <0> -0.6777 13 O5 1.2247 3.2897 0.0076 O.2 1 <0> -0.5826 14 H1 -0.9555 1.8912 0.0258 H 1 <0> 0.1408 15 H2 3.3754 1.8464 -0.0206 H 1 <0> 0.1408 16 H3 1.1733 -1.6530 -0.0191 H 1 <0> 0.4260 @BOND 1 1 6 2 2 1 2 1 3 1 14 1 4 2 3 1 5 2 13 2 6 3 4 2 7 3 15 1 8 4 5 1 9 4 10 1 10 5 6 1 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC62592267 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1660 2.4638 1.6353 C.ar 1 <0> -0.1280 2 C2 1.4072 2.8515 1.1818 C.ar 1 <0> -0.0210 3 C3 2.2886 1.8989 0.6550 C.ar 1 <0> -0.0146 4 C4 1.8983 0.5522 0.5936 C.ar 1 <0> 0.0728 5 C5 0.6412 0.1791 1.0562 C.ar 1 <0> 0.0577 6 C6 -0.2183 1.1340 1.5742 C.ar 1 <0> -0.1393 7 O1 0.2554 -1.1239 1.0001 O.3 1 <0> -0.4911 8 O2 2.7431 -0.3807 0.0849 O.3 1 <0> -0.4826 9 C7 3.6128 2.3068 0.1697 C.2 1 <0> -0.1135 10 C8 3.7280 3.3468 -0.6888 C.2 1 <0> -0.1753 11 C9 2.5736 3.8997 -1.2882 C.2 1 <0> 0.4941 12 O3 1.4833 3.3643 -1.1268 O.co2 1 <0> -0.6726 13 O4 2.6630 4.9144 -1.9691 O.co2 1 <0> -0.7003 14 H1 -0.5099 3.1997 2.0451 H 1 <0> 0.1193 15 H2 1.7006 3.8897 1.2319 H 1 <0> 0.1179 16 H3 -1.1937 0.8401 1.9328 H 1 <0> 0.1198 17 H4 0.4802 -1.6350 1.7896 H 1 <0> 0.3725 18 H5 3.3245 -0.7854 0.7432 H 1 <0> 0.3708 19 H6 4.4949 1.7770 0.4977 H 1 <0> 0.1098 20 H7 4.7021 3.7541 -0.9159 H 1 <0> 0.1034 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 8 18 1 15 9 10 2 16 9 19 1 17 10 11 1 18 10 20 1 19 11 12 2 20 11 13 1 @MOLECULE ZINC15638542 62 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1212 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1207 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1206 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1206 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1206 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1206 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1206 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1206 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1206 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1206 14 C14 4.4234 -12.1436 -7.6013 C.3 1 <0> -0.1206 15 C15 5.1395 -12.6370 -8.8601 C.3 1 <0> -0.1206 16 C16 5.1603 -14.1669 -8.8685 C.3 1 <0> -0.1207 17 C17 5.8764 -14.6603 -10.1273 C.3 1 <0> -0.1212 18 C18 5.8972 -16.1901 -10.1357 C.3 1 <0> -0.1213 19 C19 6.6133 -16.6835 -11.3945 C.3 1 <0> -0.1262 20 C20 6.6341 -18.2134 -11.4029 C.3 1 <0> -0.1543 21 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 22 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 23 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 24 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 25 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 26 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 27 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0605 28 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0605 29 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0605 30 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 31 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0604 32 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0603 33 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0604 34 H14 1.6648 -4.1829 -4.6743 H 1 <0> 0.0603 35 H15 3.2146 -4.1667 -3.7990 H 1 <0> 0.0603 36 H16 2.7399 -6.4349 -2.9166 H 1 <0> 0.0603 37 H17 1.1901 -6.4511 -3.7919 H 1 <0> 0.0603 38 H18 2.4017 -6.2062 -5.9415 H 1 <0> 0.0603 39 H19 3.9515 -6.1900 -5.0662 H 1 <0> 0.0603 40 H20 3.4768 -8.4582 -4.1838 H 1 <0> 0.0603 41 H21 1.9270 -8.4744 -5.0591 H 1 <0> 0.0603 42 H22 3.1386 -8.2294 -7.2087 H 1 <0> 0.0603 43 H23 4.6884 -8.2132 -6.3334 H 1 <0> 0.0603 44 H24 4.2137 -10.4814 -5.4510 H 1 <0> 0.0603 45 H25 2.6639 -10.4976 -6.3263 H 1 <0> 0.0603 46 H26 3.8755 -10.2527 -8.4759 H 1 <0> 0.0603 47 H27 5.4252 -10.2365 -7.6006 H 1 <0> 0.0603 48 H28 4.9506 -12.5047 -6.7182 H 1 <0> 0.0603 49 H29 3.4008 -12.5209 -7.5935 H 1 <0> 0.0603 50 H30 4.6123 -12.2759 -9.7431 H 1 <0> 0.0604 51 H31 6.1621 -12.2597 -8.8678 H 1 <0> 0.0604 52 H32 5.6875 -14.5279 -7.9854 H 1 <0> 0.0604 53 H33 4.1377 -14.5441 -8.8608 H 1 <0> 0.0604 54 H34 5.3492 -14.2992 -11.0104 H 1 <0> 0.0605 55 H35 6.8990 -14.2830 -10.1350 H 1 <0> 0.0605 56 H36 6.4243 -16.5512 -9.2527 H 1 <0> 0.0605 57 H37 4.8746 -16.5674 -10.1280 H 1 <0> 0.0605 58 H38 6.0861 -16.3224 -12.2776 H 1 <0> 0.0602 59 H39 7.6359 -16.3062 -11.4023 H 1 <0> 0.0602 60 H40 5.6115 -18.5906 -11.3952 H 1 <0> 0.0533 61 H41 7.1442 -18.5649 -12.2997 H 1 <0> 0.0535 62 H42 7.1612 -18.5744 -10.5199 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 1 27 9 38 1 28 9 39 1 29 10 11 1 30 10 40 1 31 10 41 1 32 11 12 1 33 11 42 1 34 11 43 1 35 12 13 1 36 12 44 1 37 12 45 1 38 13 14 1 39 13 46 1 40 13 47 1 41 14 15 1 42 14 48 1 43 14 49 1 44 15 16 1 45 15 50 1 46 15 51 1 47 16 17 1 48 16 52 1 49 16 53 1 50 17 18 1 51 17 54 1 52 17 55 1 53 18 19 1 54 18 56 1 55 18 57 1 56 19 20 1 57 19 58 1 58 19 59 1 59 20 60 1 60 20 61 1 61 20 62 1 @MOLECULE ZINC00396154 24 25 0 0 0 SMALL USER_CHARGES methyl naphthalene-2-carboxylate @ATOM 1 C1 2.3714 1.1259 -0.0145 C.3 1 <0> 0.0360 2 O1 1.1431 1.9001 0.0013 O.3 1 <0> -0.3540 3 C2 -0.0144 1.2106 0.0087 C.2 1 <0> 0.5081 4 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5051 5 C3 -1.3030 1.9314 0.0187 C.ar 1 <0> -0.1260 6 C4 -1.3160 3.3383 0.0322 C.ar 1 <0> -0.0744 7 C5 -2.4875 4.0232 0.0357 C.ar 1 <0> -0.1141 8 C6 -3.7103 3.3268 0.0377 C.ar 1 <0> -0.0263 9 C7 -4.9353 4.0143 0.0480 C.ar 1 <0> -0.1149 10 C8 -6.1026 3.3137 0.0498 C.ar 1 <0> -0.0993 11 C9 -6.1035 1.9201 0.0423 C.ar 1 <0> -0.1194 12 C10 -4.9369 1.2194 0.0326 C.ar 1 <0> -0.0928 13 C11 -3.7108 1.9088 0.0300 C.ar 1 <0> -0.0695 14 C12 -2.4903 1.2173 0.0205 C.ar 1 <0> -0.0237 15 H1 2.4133 0.4927 0.8717 H 1 <0> 0.0650 16 H2 2.3963 0.5023 -0.9082 H 1 <0> 0.0650 17 H3 3.2267 1.8016 -0.0191 H 1 <0> 0.1048 18 H4 -0.3817 3.8801 0.0355 H 1 <0> 0.1391 19 H5 -2.4814 5.1031 0.0419 H 1 <0> 0.1365 20 H6 -4.9510 5.0942 0.0546 H 1 <0> 0.1320 21 H7 -7.0423 3.8460 0.0574 H 1 <0> 0.1277 22 H8 -7.0436 1.3885 0.0447 H 1 <0> 0.1281 23 H9 -4.9524 0.1395 0.0273 H 1 <0> 0.1325 24 H10 -2.4762 0.1374 0.0149 H 1 <0> 0.1446 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 14 ar 9 5 6 ar 10 6 7 ar 11 6 18 1 12 7 8 ar 13 7 19 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 22 1 22 12 13 ar 23 12 23 1 24 13 14 ar 25 14 24 1 @MOLECULE ZINC00538242 11 11 0 0 0 SMALL USER_CHARGES 5-methylenefuran-2-one @ATOM 1 C1 -2.4786 1.5319 0.0205 C.2 1 <0> -0.1151 2 C2 -1.1993 1.9379 0.0175 C.2 1 <0> 0.0137 3 C3 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0649 4 C4 1.0615 1.9016 0.0021 C.2 1 <0> -0.2422 5 C5 0.5825 3.2314 0.0139 C.2 1 <0> 0.4956 6 O1 1.2795 4.2295 0.0129 O.2 1 <0> -0.4428 7 O2 -0.7620 3.2232 0.0267 O.3 1 <0> -0.2743 8 H1 -2.7103 0.4770 0.0156 H 1 <0> 0.1465 9 H2 -3.2762 2.2600 0.0277 H 1 <0> 0.1279 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1781 11 H4 2.0979 1.5982 -0.0094 H 1 <0> 0.1776 @BOND 1 1 2 2 2 1 8 1 3 1 9 1 4 2 7 1 5 2 3 1 6 3 4 2 7 3 10 1 8 4 5 1 9 4 11 1 10 5 6 2 11 5 7 1 @MOLECULE ZINC04514129 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol @ATOM 1 C1 -0.5847 -2.2263 -0.0043 C.ar 1 <0> 0.3432 2 N1 0.6755 -2.6215 -0.0185 N.ar 1 <0> -0.5754 3 C2 1.6723 -1.7427 -0.0233 C.ar 1 <0> 0.4461 4 C3 1.3576 -0.3730 -0.0129 C.ar 1 <0> -0.0615 5 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2972 6 N2 -0.9264 -0.9552 0.0051 N.ar 1 <0> -0.5401 7 N3 -0.0165 1.3677 0.0096 N.pl3 1 <0> -0.4570 8 C5 1.2782 1.7940 -0.0005 C.2 1 <0> 0.2958 9 N4 2.0828 0.7712 -0.0137 N.2 1 <0> -0.4629 10 C6 -1.2092 2.2185 0.0201 C.3 1 <0> 0.3128 11 H1 -1.9869 1.7727 0.6402 H 1 <0> 0.1204 12 C7 -1.7274 2.4358 -1.4189 C.3 1 <0> 0.0670 13 H2 -2.5519 1.7564 -1.6346 H 1 <0> 0.0889 14 C8 -2.2177 3.9010 -1.4240 C.3 1 <0> -0.1831 15 C9 -1.9378 4.3956 0.0124 C.3 1 <0> 0.0835 16 H3 -2.8285 4.2873 0.6313 H 1 <0> 0.0905 17 O1 -0.8791 3.5411 0.4971 O.3 1 <0> -0.3543 18 C10 -1.4779 5.8547 -0.0067 C.3 1 <0> 0.0831 19 O2 -1.3367 6.3273 1.3344 O.3 1 <0> -0.5669 20 O3 -0.6703 2.2583 -2.3639 O.3 1 <0> -0.5470 21 N5 2.9896 -2.1665 -0.0386 N.pl3 1 <0> -0.7437 22 H4 -1.3639 -2.9740 -0.0005 H 1 <0> 0.2055 23 H5 1.5902 2.8280 0.0017 H 1 <0> 0.2218 24 H6 -1.6539 4.4900 -2.1474 H 1 <0> 0.0969 25 H7 -3.2847 3.9459 -1.6423 H 1 <0> 0.0974 26 H8 -0.5191 5.9267 -0.5202 H 1 <0> 0.0596 27 H9 -2.2168 6.4617 -0.5299 H 1 <0> 0.0675 28 H10 -1.0471 7.2476 1.3987 H 1 <0> 0.3858 29 H11 -0.9402 2.3832 -3.2841 H 1 <0> 0.3866 30 H12 3.4432 -1.8155 -0.8578 H 1 <0> 0.3694 31 H13 3.1940 -3.1146 -0.0456 H 1 <0> 0.3730 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 20 1 21 14 15 1 22 14 24 1 23 14 25 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC17176123 29 30 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 -0.3417 -0.7692 3.4880 C.ar 1 <0> 0.1421 2 C2 0.1104 0.0747 2.4781 C.ar 1 <0> 0.0323 3 N1 -0.0143 1.3817 2.5922 N.ar 1 <0> -0.2930 4 C3 -0.5710 1.8941 3.6814 C.ar 1 <0> -0.0756 5 C4 -0.7337 3.3473 3.8588 C.2 1 <0> 0.5845 6 O1 -0.3611 4.1330 3.0075 O.2 1 <0> -0.4715 7 N2 -1.3129 3.7758 5.0043 N.am 1 <0> -0.6808 8 H1 -1.4549 4.8524 5.1795 H 1 <0> 0.4451 9 C5 -1.7238 2.8805 5.9472 C.2 1 <0> 0.6727 10 N3 -1.5890 1.5845 5.8103 N.2 1 <0> -0.5886 11 C6 -1.0276 1.0427 4.7135 C.ar 1 <0> 0.3675 12 N4 -0.8927 -0.2773 4.5799 N.ar 1 <0> -0.4489 13 N5 -2.3058 3.3590 7.0921 N.pl3 1 <0> -0.8391 14 C7 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1900 15 H2 0.7426 -1.6097 1.2939 H 1 <0> 0.0894 16 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0912 17 H3 -1.0519 -0.3186 0.0104 H 1 <0> 0.0589 18 C9 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0513 19 O2 -0.0359 -0.1233 -2.4115 O.3 1 <0> -0.6014 20 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5556 21 O4 2.1131 -0.1139 1.1734 O.3 1 <0> -0.5755 22 H4 -0.2364 -1.8384 3.3777 H 1 <0> 0.1799 23 H5 -2.6467 2.6595 7.8696 H 1 <0> 0.4588 24 H6 -2.4320 4.4425 7.2335 H 1 <0> 0.4395 25 H7 1.7194 -0.0450 -1.3103 H 1 <0> 0.0557 26 H8 0.8124 -1.5928 -1.2196 H 1 <0> 0.0478 27 H9 0.3246 -0.3933 -3.4151 H 1 <0> 0.4146 28 H10 -0.5089 1.9727 -0.8075 H 1 <0> 0.4022 29 H11 2.7412 -0.4473 0.3341 H 1 <0> 0.4064 @BOND 1 1 12 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 11 ar 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 9 1 13 9 10 2 14 9 13 1 15 10 11 1 16 11 12 ar 17 13 23 1 18 13 24 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 20 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 21 29 1 @MOLECULE ZINC12494152 49 52 0 0 0 SMALL USER_CHARGES (8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.0398 3.9941 -1.1935 C.3 1 <0> -0.1469 2 C2 -1.2037 3.0068 -1.2199 C.3 1 <0> -0.0491 3 C3 -2.1061 3.2511 -0.0342 C.3 1 <0> -0.0984 4 C4 -1.3083 2.9348 1.2492 C.3 1 <0> -0.1097 5 C5 -0.8184 1.5011 1.2421 C.3 1 <0> -0.0622 6 H1 -1.7465 0.8875 1.1733 H 1 <0> 0.0627 7 C6 -0.0132 1.1207 0.0082 C.3 1 <0> -0.0569 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0579 9 C7 -0.7657 1.5295 -1.2306 C.3 1 <0> -0.0751 10 H3 -1.6799 0.8918 -1.3050 H 1 <0> 0.0754 11 C8 -0.0381 1.4334 -2.5772 C.3 1 <0> -0.1157 12 C9 -0.9707 2.2464 -3.5203 C.3 1 <0> -0.1572 13 C10 -1.8633 3.1243 -2.6056 C.3 1 <0> 0.1024 14 H4 -1.8500 4.1590 -2.9335 H 1 <0> 0.0580 15 O1 -3.1932 2.6142 -2.5612 O.3 1 <0> -0.5587 16 C11 1.4380 1.5397 -0.0034 C.3 1 <0> -0.1086 17 C12 1.9464 1.9716 1.3683 C.3 1 <0> -0.0921 18 C13 1.3324 1.0570 2.3980 C.2 1 <0> -0.0123 19 C14 2.0941 0.2791 3.1571 C.2 1 <0> -0.2446 20 C15 1.5053 -0.6341 4.1333 C.2 1 <0> 0.3873 21 O2 2.2252 -1.2404 4.9023 O.2 1 <0> -0.4661 22 C16 0.0127 -0.8261 4.1953 C.3 1 <0> -0.1583 23 C17 -0.6325 -0.3610 2.8907 C.3 1 <0> -0.1090 24 C18 -0.1688 1.0584 2.5427 C.3 1 <0> -0.0282 25 C19 -0.5456 1.9977 3.6915 C.3 1 <0> -0.1414 26 H5 0.5363 3.8523 -0.2792 H 1 <0> 0.0686 27 H6 0.6020 3.8224 -2.0577 H 1 <0> 0.0573 28 H7 -0.4266 5.0127 -1.2250 H 1 <0> 0.0557 29 H8 -2.9811 2.6017 -0.0860 H 1 <0> 0.0715 30 H9 -2.4251 4.2943 -0.0162 H 1 <0> 0.0611 31 H10 -2.0146 3.0883 2.0763 H 1 <0> 0.0631 32 H11 -0.4823 3.6255 1.3620 H 1 <0> 0.0657 33 H12 0.0161 0.3929 -2.9060 H 1 <0> 0.0627 34 H13 0.9546 1.8683 -2.5349 H 1 <0> 0.0716 35 H14 -1.5915 1.5668 -4.1044 H 1 <0> 0.0703 36 H15 -0.3772 2.8753 -4.1820 H 1 <0> 0.0682 37 H16 -3.6609 2.6613 -3.4063 H 1 <0> 0.3758 38 H17 2.0347 0.6531 -0.2946 H 1 <0> 0.0544 39 H18 1.6574 2.2971 -0.7357 H 1 <0> 0.0783 40 H19 3.0310 1.8810 1.3981 H 1 <0> 0.0768 41 H20 1.6537 3.0002 1.5623 H 1 <0> 0.0836 42 H21 3.1684 0.3226 3.0520 H 1 <0> 0.1303 43 H22 -0.3598 -0.2983 4.9586 H 1 <0> 0.0944 44 H23 -0.1978 -1.8946 4.3333 H 1 <0> 0.0973 45 H24 -1.7188 -0.3672 2.9958 H 1 <0> 0.0802 46 H25 -0.3492 -1.0370 2.0810 H 1 <0> 0.0709 47 H26 -0.1926 3.0045 3.4683 H 1 <0> 0.0641 48 H27 -1.6291 2.0106 3.8099 H 1 <0> 0.0672 49 H28 -0.0835 1.6469 4.6142 H 1 <0> 0.0576 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC04514131 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol @ATOM 1 C1 -0.2436 9.2088 -2.0485 C.ar 1 <0> 0.3471 2 N1 -1.2935 9.6184 -1.3598 N.ar 1 <0> -0.5740 3 C2 -1.9324 8.8020 -0.5285 C.ar 1 <0> 0.4485 4 C3 -1.4657 7.4830 -0.3948 C.ar 1 <0> -0.0682 5 C4 -0.3454 7.0962 -1.1491 C.ar 1 <0> 0.2966 6 N2 0.2280 7.9835 -1.9558 N.ar 1 <0> -0.5325 7 N3 -0.1101 5.7826 -0.8307 N.pl3 1 <0> -0.4839 8 C5 -1.0581 5.4052 0.0733 C.2 1 <0> 0.2659 9 N4 -1.8493 6.4057 0.3315 N.2 1 <0> -0.4521 10 C6 0.9598 4.9385 -1.3683 C.3 1 <0> 0.3033 11 H1 1.1358 5.1855 -2.4153 H 1 <0> 0.1457 12 C7 2.2520 5.1494 -0.5557 C.3 1 <0> 0.0761 13 H2 2.0972 5.8949 0.2243 H 1 <0> 0.0803 14 C8 2.5377 3.7623 0.0695 C.3 1 <0> -0.1826 15 C9 1.1449 3.0852 0.0077 C.3 1 <0> 0.0652 16 H3 0.5244 3.4066 0.8442 H 1 <0> 0.0873 17 O1 0.5945 3.5525 -1.2426 O.3 1 <0> -0.3335 18 C10 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0839 19 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5670 20 O3 3.3246 5.5414 -1.4147 O.3 1 <0> -0.5447 21 N5 -3.0319 9.2401 0.1885 N.pl3 1 <0> -0.7437 22 H4 0.2463 9.9054 -2.7128 H 1 <0> 0.2074 23 H5 -1.1390 4.4218 0.5123 H 1 <0> 0.2222 24 H6 2.8761 3.8627 1.1007 H 1 <0> 0.0989 25 H7 3.2654 3.2101 -0.5252 H 1 <0> 0.1016 26 H8 1.8401 1.2428 0.8812 H 1 <0> 0.0685 27 H9 1.8231 1.2523 -0.8987 H 1 <0> 0.0609 28 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3870 29 H11 4.1758 5.6318 -0.9649 H 1 <0> 0.3913 30 H12 -3.8283 8.6843 -0.0498 H 1 <0> 0.3703 31 H13 -3.3445 10.1528 0.0876 H 1 <0> 0.3739 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 20 1 21 14 15 1 22 14 24 1 23 14 25 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC00896610 14 14 0 0 0 SMALL USER_CHARGES 3,6-dichlorobenzene-1,2-diol @ATOM 1 C1 3.1217 2.3984 1.1838 C.ar 1 <0> -0.0924 2 C2 3.7392 2.6952 -0.0172 C.ar 1 <0> -0.0924 3 C3 3.1040 2.4131 -1.2131 C.ar 1 <0> -0.0493 4 C4 1.8450 1.8314 -1.2093 C.ar 1 <0> 0.1041 5 C5 1.2239 1.5329 -0.0014 C.ar 1 <0> 0.1041 6 C6 1.8638 1.8230 1.1944 C.ar 1 <0> -0.0493 7 Cl1 1.0888 1.4585 2.7044 Cl 1 <0> -0.0391 8 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4750 9 O2 1.2189 1.5539 -2.3845 O.3 1 <0> -0.4750 10 Cl2 3.8830 2.7868 -2.7188 Cl 1 <0> -0.0391 11 H1 3.6207 2.6200 2.1155 H 1 <0> 0.1519 12 H2 4.7195 3.1485 -0.0214 H 1 <0> 0.1519 13 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.3998 14 H4 0.6676 2.2757 -2.7165 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC04023707 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2586 3.6134 1.4755 C.3 1 <0> -0.1425 2 C2 2.2977 2.1755 0.9543 C.3 1 <0> -0.0541 3 C3 3.3997 2.0446 -0.0990 C.3 1 <0> -0.1423 4 C4 2.5806 1.2349 2.0965 C.ar 1 <0> -0.0866 5 C5 3.7471 1.3583 2.8272 C.ar 1 <0> -0.1252 6 C6 4.0052 0.4867 3.8663 C.ar 1 <0> -0.1162 7 C7 3.1007 -0.5194 4.1865 C.ar 1 <0> -0.0598 8 C8 1.9306 -0.6186 3.4742 C.ar 1 <0> -0.0661 9 C9 1.6731 0.2478 2.4222 C.ar 1 <0> -0.1199 10 C10 0.8806 -1.6391 3.8300 C.3 1 <0> -0.0868 11 C11 1.0547 -2.0067 5.3121 C.3 1 <0> -0.1068 12 C12 2.4639 -2.5809 5.4786 C.3 1 <0> -0.0312 13 H1 2.6240 -3.2845 4.6426 H 1 <0> 0.0604 14 C13 3.4763 -1.4571 5.3196 C.3 1 <0> -0.0063 15 C14 3.5656 -0.6021 6.5847 C.3 1 <0> -0.0983 16 C15 3.8479 -1.4665 7.8099 C.3 1 <0> -0.1187 17 C16 2.7089 -2.4678 7.9887 C.3 1 <0> -0.0834 18 C17 2.5979 -3.3734 6.7648 C.3 1 <0> -0.1205 19 C18 3.8074 -4.3170 6.7174 C.3 1 <0> -0.1232 20 C19 1.3878 -4.2688 6.9620 C.2 1 <0> 0.5051 21 O1 1.1260 -5.1297 6.1394 O.co2 1 <0> -0.6996 22 O2 0.6778 -4.1269 7.9429 O.co2 1 <0> -0.6988 23 C20 4.8640 -2.0163 4.9749 C.3 1 <0> -0.1452 24 H2 3.2204 3.8641 1.9228 H 1 <0> 0.0553 25 H3 2.0539 4.2940 0.6490 H 1 <0> 0.0538 26 H4 1.4735 3.7067 2.2259 H 1 <0> 0.0552 27 H5 1.3359 1.9248 0.5069 H 1 <0> 0.0737 28 H6 4.3615 2.2953 0.3483 H 1 <0> 0.0553 29 H7 3.4276 1.0202 -0.4703 H 1 <0> 0.0551 30 H8 3.1950 2.7252 -0.9255 H 1 <0> 0.0538 31 H9 4.4571 2.1363 2.5866 H 1 <0> 0.1132 32 H10 4.9138 0.6071 4.4368 H 1 <0> 0.1174 33 H11 0.7595 0.1521 1.8547 H 1 <0> 0.1158 34 H12 -0.1080 -1.2173 3.6797 H 1 <0> 0.0687 35 H13 1.0122 -2.5291 3.2229 H 1 <0> 0.0771 36 H14 0.9590 -1.0989 5.9125 H 1 <0> 0.0538 37 H15 0.2661 -2.6990 5.5682 H 1 <0> 0.0778 38 H16 4.3679 0.1302 6.4687 H 1 <0> 0.0518 39 H17 2.6232 -0.0692 6.7275 H 1 <0> 0.0586 40 H18 4.8012 -1.9753 7.7128 H 1 <0> 0.0589 41 H19 3.8926 -0.8193 8.6950 H 1 <0> 0.0483 42 H20 2.8996 -3.0792 8.8747 H 1 <0> 0.0524 43 H21 1.7689 -1.9298 8.1297 H 1 <0> 0.0607 44 H22 4.7263 -3.7316 6.7504 H 1 <0> 0.0444 45 H23 3.7756 -4.9918 7.5728 H 1 <0> 0.0419 46 H24 3.7794 -4.8976 5.7954 H 1 <0> 0.0510 47 H25 5.5387 -1.1936 4.7381 H 1 <0> 0.0503 48 H26 5.2539 -2.5720 5.8278 H 1 <0> 0.0690 49 H27 4.7846 -2.6804 4.1142 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 27 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 31 1 15 6 7 ar 16 6 32 1 17 7 14 1 18 7 8 ar 19 8 9 ar 20 8 10 1 21 9 33 1 22 10 11 1 23 10 34 1 24 10 35 1 25 11 12 1 26 11 36 1 27 11 37 1 28 12 13 1 29 12 18 1 30 12 14 1 31 14 15 1 32 14 23 1 33 15 16 1 34 15 38 1 35 15 39 1 36 16 17 1 37 16 40 1 38 16 41 1 39 17 18 1 40 17 42 1 41 17 43 1 42 18 19 1 43 18 20 1 44 19 44 1 45 19 45 1 46 19 46 1 47 20 21 2 48 20 22 1 49 23 47 1 50 23 48 1 51 23 49 1 @MOLECULE ZINC00057256 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol @ATOM 1 C1 0.5496 5.4709 0.0255 C.ar 1 <0> 0.3467 2 N1 -0.7711 5.4672 0.0381 N.ar 1 <0> -0.5737 3 C2 -1.4561 4.3285 0.0389 C.ar 1 <0> 0.4479 4 C3 -0.7424 3.1177 0.0259 C.ar 1 <0> -0.0664 5 C4 0.6612 3.1752 0.0128 C.ar 1 <0> 0.2967 6 N2 1.2591 4.3624 0.0135 N.ar 1 <0> -0.5318 7 N3 1.0931 1.8731 0.0017 N.pl3 1 <0> -0.4738 8 C5 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2753 9 N4 -1.0885 1.8080 0.0165 N.2 1 <0> -0.4553 10 C6 2.4869 1.4222 -0.0141 C.3 1 <0> 0.3121 11 H1 3.1012 2.0967 0.5823 H 1 <0> 0.1221 12 C7 3.0083 1.3821 -1.4636 C.3 1 <0> 0.0704 13 H2 2.2152 1.6495 -2.1619 H 1 <0> 0.0807 14 C8 3.4380 -0.0945 -1.6681 C.3 1 <0> -0.1822 15 C9 3.6317 -0.5813 -0.2094 C.3 1 <0> 0.0842 16 H3 4.6072 -0.2776 0.1703 H 1 <0> 0.0938 17 O1 2.5747 0.0873 0.5119 O.3 1 <0> -0.3518 18 C10 3.4667 -2.0999 -0.1218 C.3 1 <0> 0.0827 19 O2 3.6619 -2.5231 1.2290 O.3 1 <0> -0.5653 20 O3 4.1274 2.2573 -1.6170 O.3 1 <0> -0.5458 21 N5 -2.8399 4.3346 0.0525 N.pl3 1 <0> -0.7430 22 H4 1.0667 6.4190 0.0254 H 1 <0> 0.2075 23 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.2252 24 H6 4.3733 -0.1525 -2.2249 H 1 <0> 0.1018 25 H7 2.6542 -0.6640 -2.1675 H 1 <0> 0.0953 26 H8 2.4639 -2.3758 -0.4477 H 1 <0> 0.0583 27 H9 4.2032 -2.5829 -0.7640 H 1 <0> 0.0684 28 H10 3.5720 -3.4771 1.3592 H 1 <0> 0.3855 29 H11 4.4961 2.2715 -2.5108 H 1 <0> 0.3906 30 H12 -3.1833 3.8687 -0.7630 H 1 <0> 0.3697 31 H13 -3.3211 5.1768 0.0614 H 1 <0> 0.3741 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 20 1 21 14 15 1 22 14 24 1 23 14 25 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC00896611 14 14 0 0 0 SMALL USER_CHARGES 2,6-dichlorobenzene-1,4-diol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1197 2 C2 -0.0167 1.3827 0.0096 C.ar 1 <0> 0.1265 3 C3 1.1746 2.0927 0.0021 C.ar 1 <0> -0.1196 4 C4 2.3814 1.4184 -0.0130 C.ar 1 <0> -0.0383 5 C5 2.4006 0.0310 -0.0211 C.ar 1 <0> 0.1174 6 C6 1.2085 -0.6791 -0.0136 C.ar 1 <0> -0.0383 7 Cl1 1.2319 -2.4149 -0.0231 Cl 1 <0> -0.0344 8 O1 3.5878 -0.6329 -0.0360 O.3 1 <0> -0.4735 9 Cl2 3.8725 2.3073 -0.0219 Cl 1 <0> -0.0344 10 O2 -1.2035 2.0463 0.0189 O.3 1 <0> -0.4868 11 H1 -0.9258 -0.5567 0.0079 H 1 <0> 0.1517 12 H2 1.1596 3.1726 0.0080 H 1 <0> 0.1517 13 H3 3.9226 -0.8201 -0.9236 H 1 <0> 0.3978 14 H4 -1.5427 2.2335 0.9049 H 1 <0> 0.3999 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 13 1 14 10 14 1 @MOLECULE ZINC00896614 14 14 0 0 0 SMALL USER_CHARGES 2,3,5-trichlorobenzene-1,4-diol @ATOM 1 C1 -0.0058 -0.6909 -1.2027 C.ar 1 <0> -0.1071 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1360 3 C3 0.0230 -0.7042 1.1999 C.ar 1 <0> -0.0477 4 C4 0.0413 -2.0876 1.1921 C.ar 1 <0> -0.0393 5 C5 0.0387 -2.7742 -0.0134 C.ar 1 <0> 0.1306 6 C6 0.0178 -2.0732 -1.2109 C.ar 1 <0> -0.0369 7 Cl1 0.0147 -2.9323 -2.7194 Cl 1 <0> -0.0254 8 O1 0.0563 -4.1343 -0.0216 O.3 1 <0> -0.4683 9 Cl2 0.0668 -2.9640 2.6904 Cl 1 <0> -0.0138 10 Cl3 0.0255 0.1556 2.7080 Cl 1 <0> -0.0180 11 O2 -0.0164 1.3558 0.0095 O.3 1 <0> -0.4746 12 H1 -0.0262 -0.1458 -2.1348 H 1 <0> 0.1614 13 H2 -0.8220 -4.5390 -0.0156 H 1 <0> 0.4010 14 H3 0.8616 1.7611 0.0033 H 1 <0> 0.4021 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 13 1 14 11 14 1 @MOLECULE ZINC04514134 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol @ATOM 1 C1 3.4765 -3.6601 -2.7918 C.ar 1 <0> 0.3451 2 N1 2.8789 -4.1251 -3.8739 N.ar 1 <0> -0.5503 3 C2 1.6933 -3.6636 -4.2574 C.ar 1 <0> 0.4536 4 C3 1.0819 -2.6626 -3.4830 C.ar 1 <0> -0.0968 5 C4 1.7582 -2.2019 -2.3410 C.ar 1 <0> 0.3003 6 N2 2.9419 -2.7241 -2.0365 N.ar 1 <0> -0.5427 7 N3 0.9492 -1.2446 -1.7828 N.pl3 1 <0> -0.4649 8 C5 -0.1654 -1.1469 -2.5615 C.2 1 <0> 0.2950 9 N4 -0.0830 -1.9757 -3.5615 N.2 1 <0> -0.4746 10 C6 1.2290 -0.4736 -0.5690 C.3 1 <0> 0.3123 11 H1 1.7573 -1.0976 0.1518 H 1 <0> 0.1328 12 C7 2.0837 0.7633 -0.9196 C.3 1 <0> 0.0665 13 H2 3.1325 0.5912 -0.6777 H 1 <0> 0.0954 14 C8 1.4726 1.8571 -0.0020 C.3 1 <0> -0.1809 15 C9 -0.0174 1.4322 0.0099 C.3 1 <0> 0.0828 16 H3 -0.5253 1.8086 -0.8781 H 1 <0> 0.0899 17 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3519 18 C10 -0.7063 1.9470 1.2753 C.3 1 <0> 0.0784 19 O2 -2.0894 1.5890 1.2440 O.3 1 <0> -0.5657 20 O3 1.9324 1.1122 -2.2971 O.3 1 <0> -0.5466 21 N5 1.0749 -4.1570 -5.3928 N.pl3 1 <0> -0.7514 22 H4 4.4398 -4.0633 -2.5161 H 1 <0> 0.2080 23 H5 -0.9932 -0.4781 -2.3775 H 1 <0> 0.2187 24 H6 1.5949 2.8487 -0.4378 H 1 <0> 0.1019 25 H7 1.9013 1.8145 0.9992 H 1 <0> 0.0990 26 H8 -0.2356 1.5020 2.1520 H 1 <0> 0.0573 27 H9 -0.6129 3.0319 1.3241 H 1 <0> 0.0661 28 H10 -2.5896 1.8840 2.0172 H 1 <0> 0.3850 29 H11 2.4498 1.8834 -2.5666 H 1 <0> 0.3886 30 H12 1.6587 -3.9934 -6.1881 H 1 <0> 0.3663 31 H13 0.2094 -3.8120 -5.6625 H 1 <0> 0.3828 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 20 1 21 14 15 1 22 14 24 1 23 14 25 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC00087031 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1173 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1160 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1119 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0917 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1164 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1163 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0794 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0973 9 H1 4.2268 -0.0276 1.9553 H 1 <0> 0.1320 10 C9 5.5116 -1.6713 1.4113 C.2 1 <0> 0.5290 11 O1 6.5607 -1.2609 0.9633 O.2 1 <0> -0.4609 12 N1 5.2946 -2.8515 2.0247 N.am 1 <0> -0.6791 13 C10 4.0168 -2.9861 2.3977 C.2 1 <0> 0.7031 14 O2 3.5794 -3.9656 2.9691 O.2 1 <0> -0.5394 15 N2 3.2679 -1.9131 2.0710 N.am 1 <0> -0.7204 16 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1233 17 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1246 18 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1257 19 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1228 20 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1244 21 H7 3.5884 -1.6586 -0.5549 H 1 <0> 0.0866 22 H8 4.4573 -0.1052 -0.5563 H 1 <0> 0.1026 23 H9 5.9800 -3.5209 2.1766 H 1 <0> 0.4350 24 H10 2.3214 -1.7896 2.2436 H 1 <0> 0.4423 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 19 1 12 6 20 1 13 7 8 1 14 7 21 1 15 7 22 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 2 20 10 12 am 21 12 13 am 22 12 23 1 23 13 14 2 24 13 15 am 25 15 24 1 @MOLECULE ZINC05082283 30 31 0 0 0 SMALL USER_CHARGES 1,2-dimethyl-3,4-dihydro-1H-isoquinoline-6,7-diol @ATOM 1 C1 -4.2253 1.6566 -0.0789 C.3 1 <0> -0.1853 2 C2 -2.7862 2.1217 0.1527 C.3 1 <0> 0.0864 3 H1 -2.7944 3.1490 0.5170 H 1 <0> 0.1460 4 C3 -2.0288 2.0615 -1.1482 C.ar 1 <0> -0.1237 5 C4 -2.6629 2.5053 -2.3002 C.ar 1 <0> -0.1067 6 C5 -2.0063 2.4741 -3.5172 C.ar 1 <0> 0.0975 7 C6 -0.7015 1.9938 -3.5850 C.ar 1 <0> 0.1126 8 C7 -0.0743 1.5506 -2.4344 C.ar 1 <0> -0.1196 9 C8 -0.7377 1.5832 -1.2165 C.ar 1 <0> -0.0814 10 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1070 11 C10 -0.7241 1.5768 1.2691 C.3 1 <0> 0.0005 12 C11 -2.8268 1.3813 2.4552 C.3 1 <0> -0.0452 13 O1 -0.0467 1.9604 -4.7764 O.3 1 <0> -0.4819 14 O2 -2.6328 2.9104 -4.6426 O.3 1 <0> -0.4811 15 H2 -4.2206 0.6323 -0.4515 H 1 <0> 0.0848 16 H3 -4.7764 1.6988 0.8606 H 1 <0> 0.0878 17 H4 -4.7042 2.3072 -0.8106 H 1 <0> 0.1077 18 H5 -3.6752 2.8777 -2.2461 H 1 <0> 0.1462 19 H6 0.9378 1.1772 -2.4846 H 1 <0> 0.1463 20 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1062 21 H8 1.0104 1.4616 0.0003 H 1 <0> 0.1250 22 H9 -0.3081 1.0754 2.1429 H 1 <0> 0.1385 23 H10 -0.5954 2.6548 1.3660 H 1 <0> 0.1336 24 H11 -3.8721 1.0900 2.3524 H 1 <0> 0.1253 25 H12 -2.3379 0.7307 3.1803 H 1 <0> 0.1262 26 H13 -2.7697 2.4146 2.7977 H 1 <0> 0.1245 27 H14 0.4504 2.7658 -4.9747 H 1 <0> 0.4008 28 H15 -2.5065 3.8520 -4.8231 H 1 <0> 0.3992 29 N1 -2.1543 1.2368 1.1450 N.4 1 <0> -0.3933 30 H16 -2.2417 0.2633 0.8305 H 1 <0> 0.4302 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 13 1 16 8 9 ar 17 8 19 1 18 9 10 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 29 1 25 12 24 1 26 12 25 1 27 12 26 1 28 12 29 1 29 13 27 1 30 14 28 1 31 29 30 1 @MOLECULE ZINC00087027 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1173 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1163 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1165 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0917 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1119 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1160 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0794 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0973 9 H1 3.4035 -1.4995 1.9565 H 1 <0> 0.1320 10 C9 5.4761 -1.7348 1.4114 C.2 1 <0> 0.5290 11 O1 5.6755 -2.8436 0.9636 O.2 1 <0> -0.4609 12 N1 6.3686 -0.9313 2.0230 N.am 1 <0> -0.6792 13 C10 5.8149 0.2285 2.3949 C.2 1 <0> 0.7032 14 O2 6.4210 1.1145 2.9647 O.2 1 <0> -0.5393 15 N2 4.5084 0.3045 2.0690 N.am 1 <0> -0.7204 16 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1233 17 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1244 18 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1228 19 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1257 20 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1246 21 H7 3.5884 -1.6586 -0.5549 H 1 <0> 0.1026 22 H8 4.4573 -0.1052 -0.5563 H 1 <0> 0.0867 23 H9 7.2976 -1.1653 2.1754 H 1 <0> 0.4350 24 H10 3.9082 1.0471 2.2402 H 1 <0> 0.4423 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 19 1 12 6 20 1 13 7 8 1 14 7 21 1 15 7 22 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 2 20 10 12 am 21 12 13 am 22 12 23 1 23 13 14 2 24 13 15 am 25 15 24 1 @MOLECULE ZINC04023706 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2233 1.8168 -0.0831 C.3 1 <0> -0.1429 2 C2 -0.1843 0.2896 -0.1678 C.3 1 <0> -0.0543 3 C3 0.5068 -0.1317 -1.4662 C.3 1 <0> -0.1418 4 C4 0.5804 -0.2595 1.0094 C.ar 1 <0> -0.0865 5 C5 1.9018 0.0975 1.2032 C.ar 1 <0> -0.1248 6 C6 2.5938 -0.4096 2.2856 C.ar 1 <0> -0.1163 7 C7 1.9716 -1.2696 3.1745 C.ar 1 <0> -0.0598 8 C8 0.6561 -1.6325 2.9858 C.ar 1 <0> -0.0592 9 C9 -0.0366 -1.1183 1.8936 C.ar 1 <0> -0.1238 10 C10 -0.0935 -2.5643 3.8979 C.3 1 <0> -0.0811 11 C11 0.8196 -3.2244 4.9329 C.3 1 <0> -0.1041 12 C12 1.7922 -2.1667 5.4509 C.3 1 <0> -0.0452 13 H1 1.1724 -1.2517 5.6295 H 1 <0> 0.0751 14 C13 2.7681 -1.8006 4.3479 C.3 1 <0> -0.0088 15 C14 3.7577 -0.7447 4.8314 C.3 1 <0> -0.1004 16 C15 4.4858 -1.2579 6.0749 C.3 1 <0> -0.1124 17 C16 3.4867 -1.5163 7.1949 C.3 1 <0> -0.0923 18 C17 2.4105 -2.5225 6.7839 C.3 1 <0> -0.1165 19 C18 2.9798 -3.9407 6.8089 C.3 1 <0> -0.1175 20 C19 1.3208 -2.4547 7.8489 C.2 1 <0> 0.4996 21 O1 1.3811 -3.1765 8.8297 O.co2 1 <0> -0.6988 22 O2 0.3893 -1.6788 7.7194 O.co2 1 <0> -0.6954 23 C20 3.5491 -3.0106 3.8364 C.3 1 <0> -0.1410 24 H2 0.7941 2.2075 -0.0965 H 1 <0> 0.0554 25 H3 -0.7763 2.2138 -0.9344 H 1 <0> 0.0535 26 H4 -0.7156 2.1169 0.8419 H 1 <0> 0.0560 27 H5 -1.2017 -0.1012 -0.1544 H 1 <0> 0.0733 28 H6 1.5242 0.2591 -1.4796 H 1 <0> 0.0553 29 H7 0.5346 -1.2197 -1.5265 H 1 <0> 0.0544 30 H8 -0.0462 0.2654 -2.3175 H 1 <0> 0.0535 31 H9 2.3914 0.7679 0.5131 H 1 <0> 0.1138 32 H10 3.6267 -0.1299 2.4281 H 1 <0> 0.1188 33 H11 -1.0688 -1.3959 1.7394 H 1 <0> 0.1139 34 H12 -0.8700 -2.0029 4.4207 H 1 <0> 0.0768 35 H13 -0.5687 -3.3434 3.2994 H 1 <0> 0.0649 36 H14 0.1959 -3.5960 5.7525 H 1 <0> 0.0676 37 H15 1.3334 -4.0677 4.4849 H 1 <0> 0.0567 38 H16 4.4878 -0.5399 4.0463 H 1 <0> 0.0555 39 H17 3.2219 0.1742 5.0735 H 1 <0> 0.0609 40 H18 5.0494 -2.1581 5.8504 H 1 <0> 0.0609 41 H19 5.1948 -0.4879 6.4064 H 1 <0> 0.0487 42 H20 4.0182 -1.9012 8.0704 H 1 <0> 0.0543 43 H21 3.0056 -0.5743 7.4739 H 1 <0> 0.0533 44 H22 3.8286 -4.0035 6.1279 H 1 <0> 0.0365 45 H23 3.3066 -4.1833 7.8201 H 1 <0> 0.0554 46 H24 2.2103 -4.6466 6.4965 H 1 <0> 0.0419 47 H25 4.1228 -2.7263 2.9542 H 1 <0> 0.0455 48 H26 4.2281 -3.3601 4.6142 H 1 <0> 0.0657 49 H27 2.8536 -3.8083 3.5759 H 1 <0> 0.0555 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 27 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 31 1 15 6 7 ar 16 6 32 1 17 7 14 1 18 7 8 ar 19 8 9 ar 20 8 10 1 21 9 33 1 22 10 11 1 23 10 34 1 24 10 35 1 25 11 12 1 26 11 36 1 27 11 37 1 28 12 13 1 29 12 18 1 30 12 14 1 31 14 15 1 32 14 23 1 33 15 16 1 34 15 38 1 35 15 39 1 36 16 17 1 37 16 40 1 38 16 41 1 39 17 18 1 40 17 42 1 41 17 43 1 42 18 19 1 43 18 20 1 44 19 44 1 45 19 45 1 46 19 46 1 47 20 21 2 48 20 22 1 49 23 47 1 50 23 48 1 51 23 49 1 @MOLECULE ZINC00967324 12 12 0 0 0 SMALL USER_CHARGES 1-oxidopyridin-1-ium @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0794 2 C2 -1.2133 1.7690 0.0173 C.ar 1 <0> -0.1213 3 C3 -1.1934 3.1507 0.0296 C.ar 1 <0> 0.0722 4 N1 -0.0496 3.8092 0.0226 N.ar 1 <0> -0.1194 5 O1 -0.0689 5.2251 0.0300 O.3 1 <0> -0.5510 6 C4 1.1116 3.1820 0.0086 C.ar 1 <0> 0.0722 7 C5 1.1689 1.8014 0.0006 C.ar 1 <0> -0.1213 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1545 9 H2 -2.1525 1.2358 0.0184 H 1 <0> 0.1645 10 H3 -2.1245 3.6979 0.0407 H 1 <0> 0.1822 11 H4 2.0274 3.7544 0.0029 H 1 <0> 0.1822 12 H5 2.1221 1.2939 -0.0116 H 1 <0> 0.1645 @BOND 1 1 7 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 10 1 8 4 5 1 9 4 6 ar 10 6 7 ar 11 6 11 1 12 7 12 1 @MOLECULE ZINC00896722 17 17 0 0 0 SMALL USER_CHARGES 3-methylbenzaldehyde @ATOM 1 C1 -2.5139 0.9709 0.0192 C.3 1 <0> -0.1166 2 C2 -1.2227 1.7479 0.0173 C.ar 1 <0> -0.1009 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0875 4 C4 1.1785 1.7803 0.0004 C.ar 1 <0> -0.1298 5 C5 1.1681 3.1594 0.0070 C.ar 1 <0> -0.0671 6 C6 -0.0502 3.8456 0.0218 C.ar 1 <0> -0.1902 7 C7 -1.2497 3.1262 0.0299 C.ar 1 <0> -0.0708 8 C8 -0.0701 5.3171 0.0294 C.2 1 <0> 0.3816 9 O1 0.9716 5.9376 0.0228 O.2 1 <0> -0.4586 10 H1 -2.8203 0.7779 1.0473 H 1 <0> 0.0730 11 H2 -3.2865 1.5488 -0.4878 H 1 <0> 0.0692 12 H3 -2.3688 0.0238 -0.5004 H 1 <0> 0.0687 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1275 14 H5 2.1186 1.2489 -0.0111 H 1 <0> 0.1296 15 H6 2.0984 3.7078 0.0003 H 1 <0> 0.1324 16 H7 -2.1946 3.6492 0.0417 H 1 <0> 0.1326 17 H8 -1.0127 5.8443 0.0409 H 1 <0> 0.1069 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 15 1 13 6 7 ar 14 6 8 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC05275304 56 59 0 0 0 SMALL USER_CHARGES 17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -2.5866 4.9989 -1.0287 C.3 1 <0> -0.1878 2 C2 -1.5648 3.9479 -1.4674 C.3 1 <0> 0.0739 3 H1 -0.5584 4.3522 -1.3589 H 1 <0> 0.1128 4 C3 -1.7097 2.7028 -0.5965 C.3 1 <0> 0.1035 5 C4 -0.7624 1.5812 -1.0908 C.3 1 <0> -0.1443 6 C5 -0.0426 1.0239 0.1672 C.3 1 <0> -0.1169 7 C6 -0.8822 1.5787 1.3269 C.3 1 <0> -0.0688 8 H2 -1.8230 0.9935 1.3663 H 1 <0> 0.0768 9 C7 -1.2195 2.9990 0.8348 C.3 1 <0> -0.0325 10 C8 -2.2330 3.6769 1.7254 C.3 1 <0> -0.1046 11 C9 -2.2067 3.0458 3.1324 C.3 1 <0> -0.1084 12 C10 -0.7586 2.7597 3.4975 C.3 1 <0> -0.0740 13 H3 -0.1596 3.6388 3.2185 H 1 <0> 0.0739 14 C11 -0.2640 1.5540 2.6890 C.3 1 <0> -0.0741 15 H4 -0.6213 0.6296 3.1798 H 1 <0> 0.0699 16 C12 1.2556 1.5214 2.7571 C.3 1 <0> -0.1099 17 C13 1.6311 1.2189 4.2176 C.3 1 <0> -0.0995 18 C14 0.9620 2.2148 5.1450 C.2 1 <0> -0.0130 19 C15 1.7293 2.7982 6.0648 C.2 1 <0> -0.2453 20 C16 1.1715 3.7190 7.0558 C.2 1 <0> 0.3860 21 O1 1.8959 4.3814 7.7762 O.2 1 <0> -0.4617 22 C17 -0.3352 3.8227 7.1535 C.3 1 <0> -0.1575 23 C18 -0.9161 3.7834 5.7455 C.3 1 <0> -0.1079 24 C19 -0.5031 2.5301 4.9846 C.3 1 <0> -0.0246 25 C20 -1.3361 1.3597 5.4971 C.3 1 <0> -0.1424 26 C21 0.0358 3.8678 0.7066 C.3 1 <0> -0.1578 27 O2 -3.0584 2.2447 -0.5771 O.3 1 <0> -0.5444 28 O3 -1.7944 3.6022 -2.8348 O.3 1 <0> -0.5596 29 H5 -2.4115 5.2626 0.0143 H 1 <0> 0.0737 30 H6 -2.4831 5.8880 -1.6506 H 1 <0> 0.0599 31 H7 -3.5930 4.5946 -1.1372 H 1 <0> 0.0639 32 H8 -0.0324 1.9885 -1.7886 H 1 <0> 0.0749 33 H9 -1.3399 0.7909 -1.5693 H 1 <0> 0.0689 34 H10 -0.0733 -0.0687 0.1655 H 1 <0> 0.0638 35 H11 0.9861 1.3699 0.2147 H 1 <0> 0.0715 36 H12 -1.9942 4.7428 1.8084 H 1 <0> 0.0600 37 H13 -3.2358 3.5787 1.3054 H 1 <0> 0.0785 38 H14 -2.6419 3.7427 3.8499 H 1 <0> 0.0657 39 H15 -2.7845 2.1213 3.1271 H 1 <0> 0.0666 40 H16 1.6431 0.7347 2.1121 H 1 <0> 0.0737 41 H17 1.6726 2.4834 2.4700 H 1 <0> 0.0690 42 H18 1.3095 0.2093 4.4694 H 1 <0> 0.0842 43 H19 2.7135 1.2905 4.3288 H 1 <0> 0.0768 44 H20 2.7868 2.5639 6.0936 H 1 <0> 0.1307 45 H21 -0.6877 3.0576 7.6923 H 1 <0> 0.0911 46 H22 -0.6056 4.7673 7.6353 H 1 <0> 0.0939 47 H23 -2.0045 3.8101 5.8066 H 1 <0> 0.0826 48 H24 -0.5714 4.6557 5.1898 H 1 <0> 0.0692 49 H25 -1.0691 0.4562 4.9490 H 1 <0> 0.0625 50 H26 -1.1401 1.2118 6.5591 H 1 <0> 0.0579 51 H27 -2.3945 1.5749 5.3495 H 1 <0> 0.0671 52 H28 -0.2383 4.8463 0.3121 H 1 <0> 0.0606 53 H29 0.4966 3.9874 1.6871 H 1 <0> 0.0680 54 H30 0.7422 3.3879 0.0292 H 1 <0> 0.0622 55 H31 -3.3979 1.9845 -1.4444 H 1 <0> 0.3714 56 H32 -2.6725 3.2351 -3.0056 H 1 <0> 0.3695 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 28 1 8 4 9 1 9 4 5 1 10 4 27 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 24 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 24 1 40 18 19 2 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 25 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC00170090 22 21 0 0 0 SMALL USER_CHARGES (3S)-3-amino-4-methyl-pentanoic acid @ATOM 1 C1 -4.0367 2.5433 -1.0820 C.3 1 <0> -0.1703 2 C2 -3.8099 1.6719 0.1549 C.3 1 <0> -0.1153 3 C3 -4.9487 0.6578 0.2802 C.3 1 <0> -0.1647 4 C4 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0571 5 H1 -2.3587 0.2426 0.8564 H 1 <0> 0.1379 6 C5 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1896 7 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4504 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6484 9 H2 -4.0614 1.9130 -1.9710 H 1 <0> 0.0498 10 H3 -4.9850 3.0720 -0.9851 H 1 <0> 0.0780 11 H4 -3.2254 3.2657 -1.1713 H 1 <0> 0.0755 12 H5 -3.7852 2.3022 1.0439 H 1 <0> 0.1128 13 H6 -4.7870 0.0370 1.1615 H 1 <0> 0.0706 14 H7 -5.8969 1.1865 0.3772 H 1 <0> 0.0760 15 H8 -4.9733 0.0275 -0.6087 H 1 <0> 0.0509 16 H9 -1.3915 2.5607 0.9126 H 1 <0> 0.1120 17 H10 -1.4000 2.5704 -0.8673 H 1 <0> 0.0915 18 H11 -3.1757 -0.5437 -1.2387 H 1 <0> 0.4209 19 H12 -2.5761 0.7889 -2.0327 H 1 <0> 0.4197 20 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7235 21 N1 -2.4429 0.1639 -1.2395 N.4 1 <0> -0.6385 22 H13 -1.5305 -0.2988 -1.3271 H 1 <0> 0.4473 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 21 1 14 6 7 1 15 6 16 1 16 6 17 1 17 7 8 2 18 7 20 1 19 18 21 1 20 19 21 1 21 21 22 1 @MOLECULE ZINC38690961 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1492 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0923 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0676 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1142 5 C4 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1219 6 C5 -3.5706 -0.6608 -1.2748 C.3 1 <0> -0.1148 7 C6 -4.2725 -0.2584 -2.5734 C.3 1 <0> -0.0922 8 H2 -3.6876 -0.6055 -3.4252 H 1 <0> 0.0678 9 C7 -4.4035 1.2649 -2.6314 C.3 1 <0> -0.1498 10 C8 -5.6644 -0.8920 -2.6183 C.3 1 <0> -0.1149 11 C9 -6.3175 -0.5931 -3.9692 C.3 1 <0> -0.1225 12 C10 -7.7094 -1.2268 -4.0141 C.3 1 <0> -0.1154 13 C11 -8.3625 -0.9279 -5.3650 C.3 1 <0> -0.0985 14 C12 -7.5690 -1.6148 -6.4783 C.3 1 <0> -0.1497 15 C13 -9.7995 -1.4533 -5.3642 C.3 1 <0> -0.1485 16 C14 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1139 17 C15 2.2100 -0.0858 1.1685 C.3 1 <0> -0.1202 18 C16 2.9500 -0.5926 2.4081 C.3 1 <0> -0.1153 19 C17 4.4179 -0.1675 2.3350 C.3 1 <0> -0.0673 20 H3 4.8510 -0.5162 1.3975 H 1 <0> 0.0658 21 C18 4.5111 1.3581 2.4036 C.3 1 <0> -0.1435 22 C19 5.1849 -0.7786 3.5095 C.3 1 <0> -0.1799 23 C20 6.6517 -0.4621 3.3707 C.2 1 <0> 0.4897 24 O1 7.0471 0.1916 2.4205 O.co2 1 <0> -0.6942 25 O2 7.4431 -0.8598 4.2085 O.co2 1 <0> -0.7110 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0584 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0512 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0513 29 H7 -1.4190 -1.6203 0.0965 H 1 <0> 0.0587 30 H8 -1.9701 -0.1109 0.8621 H 1 <0> 0.0590 31 H9 -2.1495 0.9555 -1.3693 H 1 <0> 0.0661 32 H10 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0587 33 H11 -3.5563 -1.7475 -1.1912 H 1 <0> 0.0592 34 H12 -4.1074 -0.2381 -0.4256 H 1 <0> 0.0596 35 H13 -3.4119 1.7163 -2.5994 H 1 <0> 0.0563 36 H14 -4.9036 1.5516 -3.5565 H 1 <0> 0.0533 37 H15 -4.9884 1.6120 -1.7796 H 1 <0> 0.0522 38 H16 -5.5770 -1.9707 -2.4877 H 1 <0> 0.0596 39 H17 -6.2782 -0.4778 -1.8184 H 1 <0> 0.0597 40 H18 -6.4050 0.4855 -4.0998 H 1 <0> 0.0627 41 H19 -5.7038 -1.0073 -4.7691 H 1 <0> 0.0627 42 H20 -7.6220 -2.3054 -3.8836 H 1 <0> 0.0603 43 H21 -8.3232 -0.8126 -3.2142 H 1 <0> 0.0598 44 H22 -8.3694 0.1488 -5.5350 H 1 <0> 0.0677 45 H23 -7.5620 -2.6914 -6.3084 H 1 <0> 0.0532 46 H24 -8.0342 -1.4018 -7.4407 H 1 <0> 0.0514 47 H25 -6.5453 -1.2404 -6.4789 H 1 <0> 0.0572 48 H26 -10.3648 -0.9639 -4.5711 H 1 <0> 0.0530 49 H27 -10.2648 -1.2403 -6.3266 H 1 <0> 0.0527 50 H28 -9.7925 -2.5300 -5.1943 H 1 <0> 0.0534 51 H29 0.2852 -0.0874 2.1360 H 1 <0> 0.0579 52 H30 0.6803 -1.5984 1.2822 H 1 <0> 0.0575 53 H31 2.6669 -0.5093 0.2741 H 1 <0> 0.0575 54 H32 2.2717 1.0017 1.1279 H 1 <0> 0.0656 55 H33 2.4931 -0.1691 3.3025 H 1 <0> 0.0527 56 H34 2.8883 -1.6801 2.4487 H 1 <0> 0.0521 57 H35 5.5569 1.6610 2.3516 H 1 <0> 0.0826 58 H36 3.9647 1.7935 1.5670 H 1 <0> 0.0362 59 H37 4.0781 1.7068 3.3412 H 1 <0> 0.0331 60 H38 4.8102 -0.3619 4.4444 H 1 <0> 0.0533 61 H39 5.0451 -1.8596 3.5116 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 5 31 1 13 5 32 1 14 6 7 1 15 6 33 1 16 6 34 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 35 1 21 9 36 1 22 9 37 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 1 30 12 42 1 31 12 43 1 32 13 14 1 33 13 15 1 34 13 44 1 35 14 45 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 15 50 1 41 16 17 1 42 16 51 1 43 16 52 1 44 17 18 1 45 17 53 1 46 17 54 1 47 18 19 1 48 18 55 1 49 18 56 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 57 1 54 21 58 1 55 21 59 1 56 22 23 1 57 22 60 1 58 22 61 1 59 23 24 2 60 23 25 1 @MOLECULE ZINC00967473 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0229 1.8381 0.0121 C.3 1 <0> -0.0558 2 C2 1.4944 2.1601 -0.0006 C.3 1 <0> -0.0626 3 H1 1.8289 2.2799 -1.0311 H 1 <0> 0.1438 4 N1 2.2551 1.0684 0.6353 N.4 1 <0> -0.4989 5 C3 1.8286 -0.2488 0.0733 C.3 1 <0> 0.0329 6 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2281 7 C4 1.7384 3.4412 0.7545 C.2 1 <0> 0.4957 8 O1 1.9351 3.4119 1.9574 O.co2 1 <0> -0.6564 9 O2 1.7392 4.5071 0.1625 O.co2 1 <0> -0.6235 10 H2 -0.4968 2.2187 0.9170 H 1 <0> 0.1283 11 H3 -0.5139 2.2284 -0.8793 H 1 <0> 0.1382 12 H4 3.2401 1.2025 0.4626 H 1 <0> 0.4306 13 H5 2.2448 -0.4069 -0.9216 H 1 <0> 0.1528 14 H6 2.0913 -1.0675 0.7433 H 1 <0> 0.1642 15 H7 2.0858 1.0782 1.6299 H 1 <0> 0.4388 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 12 1 10 4 15 1 11 5 6 1 12 5 13 1 13 5 14 1 14 7 8 2 15 7 9 1 @MOLECULE ZINC02560709 19 18 0 0 0 SMALL USER_CHARGES 2,4-diaminobutanoic acid @ATOM 1 C1 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1610 2 C2 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.0157 3 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0143 4 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1508 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4464 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5996 7 H2 -0.8311 3.0102 -1.7829 H 1 <0> 0.1371 8 H3 -1.8169 1.5511 -2.0432 H 1 <0> 0.1087 9 H4 -3.7570 2.6725 -0.9815 H 1 <0> 0.1219 10 H5 -2.7712 4.1316 -0.7213 H 1 <0> 0.1479 11 H6 -4.0810 4.2896 -2.7333 H 1 <0> 0.4455 12 H7 -2.4675 4.2236 -3.1308 H 1 <0> 0.4463 13 H8 -3.2699 1.5281 0.5701 H 1 <0> 0.4148 14 H9 -2.4751 0.2339 -0.1075 H 1 <0> 0.4389 15 N1 -3.2492 3.7016 -2.7382 N.4 1 <0> -0.6443 16 H10 -3.4266 2.8752 -3.3211 H 1 <0> 0.4428 17 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6853 18 N2 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6316 19 H11 -2.1243 0.7012 1.4523 H 1 <0> 0.4507 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 8 1 5 2 9 1 6 2 10 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 18 1 11 5 6 2 12 5 17 1 13 11 15 1 14 12 15 1 15 13 18 1 16 14 18 1 17 15 16 1 18 18 19 1 @MOLECULE ZINC38819942 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1494 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0922 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0675 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1142 5 C4 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1217 6 C5 -3.5706 -0.6608 -1.2748 C.3 1 <0> -0.1148 7 C6 -4.2725 -0.2584 -2.5734 C.3 1 <0> -0.0921 8 H2 -4.2089 0.8223 -2.7010 H 1 <0> 0.0676 9 C7 -3.5940 -0.9524 -3.7561 C.3 1 <0> -0.1500 10 C8 -5.7423 -0.6788 -2.5101 C.3 1 <0> -0.1150 11 C9 -6.4730 -0.1672 -3.7532 C.3 1 <0> -0.1226 12 C10 -7.9428 -0.5877 -3.6899 C.3 1 <0> -0.1154 13 C11 -8.6735 -0.0760 -4.9330 C.3 1 <0> -0.0986 14 C12 -8.1085 -0.7653 -6.1766 C.3 1 <0> -0.1495 15 C13 -10.1665 -0.3875 -4.8112 C.3 1 <0> -0.1485 16 C14 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1139 17 C15 2.2100 -0.0858 1.1685 C.3 1 <0> -0.1202 18 C16 2.9500 -0.5926 2.4081 C.3 1 <0> -0.1153 19 C17 4.4179 -0.1675 2.3350 C.3 1 <0> -0.0673 20 H3 4.8510 -0.5162 1.3975 H 1 <0> 0.0658 21 C18 4.5111 1.3581 2.4036 C.3 1 <0> -0.1435 22 C19 5.1849 -0.7786 3.5095 C.3 1 <0> -0.1799 23 C20 6.6517 -0.4621 3.3707 C.2 1 <0> 0.4897 24 O1 7.0471 0.1916 2.4205 O.co2 1 <0> -0.6942 25 O2 7.4431 -0.8598 4.2085 O.co2 1 <0> -0.7110 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0583 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0514 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0512 29 H7 -1.4190 -1.6203 0.0965 H 1 <0> 0.0588 30 H8 -1.9701 -0.1109 0.8621 H 1 <0> 0.0588 31 H9 -2.1495 0.9555 -1.3693 H 1 <0> 0.0624 32 H10 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0624 33 H11 -3.5563 -1.7475 -1.1912 H 1 <0> 0.0597 34 H12 -4.1074 -0.2381 -0.4256 H 1 <0> 0.0591 35 H13 -4.0940 -0.6657 -4.6812 H 1 <0> 0.0531 36 H14 -2.5469 -0.6528 -3.8012 H 1 <0> 0.0566 37 H15 -3.6576 -2.0330 -3.6285 H 1 <0> 0.0524 38 H16 -5.8078 -1.7662 -2.4719 H 1 <0> 0.0600 39 H17 -6.2032 -0.2555 -1.6177 H 1 <0> 0.0594 40 H18 -6.4075 0.9201 -3.7914 H 1 <0> 0.0590 41 H19 -6.0121 -0.5906 -4.6456 H 1 <0> 0.0665 42 H20 -8.0083 -1.6750 -3.6517 H 1 <0> 0.0604 43 H21 -8.4037 -0.1643 -2.7975 H 1 <0> 0.0598 44 H22 -8.5330 1.0014 -5.0193 H 1 <0> 0.0678 45 H23 -8.2490 -1.8428 -6.0902 H 1 <0> 0.0531 46 H24 -8.6291 -0.4008 -7.0621 H 1 <0> 0.0514 47 H25 -7.0449 -0.5434 -6.2633 H 1 <0> 0.0570 48 H26 -10.5691 0.1035 -3.9252 H 1 <0> 0.0531 49 H27 -10.6871 -0.0231 -5.6967 H 1 <0> 0.0527 50 H28 -10.3070 -1.4650 -4.7248 H 1 <0> 0.0533 51 H29 0.2852 -0.0874 2.1360 H 1 <0> 0.0579 52 H30 0.6803 -1.5984 1.2822 H 1 <0> 0.0575 53 H31 2.6669 -0.5093 0.2741 H 1 <0> 0.0575 54 H32 2.2717 1.0017 1.1279 H 1 <0> 0.0656 55 H33 2.4931 -0.1691 3.3025 H 1 <0> 0.0527 56 H34 2.8883 -1.6801 2.4487 H 1 <0> 0.0521 57 H35 5.5569 1.6610 2.3516 H 1 <0> 0.0826 58 H36 3.9647 1.7935 1.5670 H 1 <0> 0.0362 59 H37 4.0781 1.7068 3.3412 H 1 <0> 0.0331 60 H38 4.8102 -0.3619 4.4444 H 1 <0> 0.0533 61 H39 5.0451 -1.8596 3.5116 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 5 31 1 13 5 32 1 14 6 7 1 15 6 33 1 16 6 34 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 35 1 21 9 36 1 22 9 37 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 1 30 12 42 1 31 12 43 1 32 13 14 1 33 13 15 1 34 13 44 1 35 14 45 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 15 50 1 41 16 17 1 42 16 51 1 43 16 52 1 44 17 18 1 45 17 53 1 46 17 54 1 47 18 19 1 48 18 55 1 49 18 56 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 57 1 54 21 58 1 55 21 59 1 56 22 23 1 57 22 60 1 58 22 61 1 59 23 24 2 60 23 25 1 @MOLECULE ZINC00967515 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1497 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0875 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0754 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1149 5 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1136 6 C5 1.4790 -2.5342 -0.0257 C.3 1 <0> -0.0726 7 H2 2.5015 -2.1569 -0.0334 H 1 <0> 0.0772 8 C6 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1075 9 H3 1.2900 -2.4018 2.1162 H 1 <0> 0.0557 10 C7 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1485 11 O1 -0.5778 -2.5354 1.2433 O.3 1 <0> -0.5598 12 C8 1.4997 -4.0640 -0.0341 C.3 1 <0> -0.0897 13 C9 2.2158 -4.5574 -1.2929 C.3 1 <0> -0.1509 14 C10 2.2397 -4.5708 1.2054 C.3 1 <0> -0.1494 15 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0528 16 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0546 17 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0528 18 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0613 19 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.0586 20 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0704 21 H10 1.2492 -2.3788 -2.1620 H 1 <0> 0.0631 22 H11 1.7647 -0.1336 1.2338 H 1 <0> 0.0697 23 H12 0.2319 -0.1594 2.1383 H 1 <0> 0.0631 24 H13 -1.0924 -2.2612 2.0148 H 1 <0> 0.3739 25 H14 0.4771 -4.4413 -0.0263 H 1 <0> 0.0780 26 H15 3.2384 -4.1801 -1.3006 H 1 <0> 0.0522 27 H16 2.2306 -5.6473 -1.2989 H 1 <0> 0.0532 28 H17 1.6887 -4.1963 -2.1760 H 1 <0> 0.0573 29 H18 1.7295 -4.2193 2.1022 H 1 <0> 0.0548 30 H19 2.2545 -5.6607 1.1994 H 1 <0> 0.0537 31 H20 3.2623 -4.1935 1.1977 H 1 <0> 0.0516 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE ZINC39949166 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1497 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0920 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0674 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1142 5 C4 2.2100 -0.0858 1.1685 C.3 1 <0> -0.1217 6 C5 2.9500 -0.5926 2.4081 C.3 1 <0> -0.1149 7 C6 4.4179 -0.1675 2.3350 C.3 1 <0> -0.0920 8 H2 4.4772 0.9131 2.2050 H 1 <0> 0.0676 9 C7 5.0915 -0.8616 1.1495 C.3 1 <0> -0.1500 10 C8 5.1291 -0.5652 3.6301 C.3 1 <0> -0.1150 11 C9 6.5626 -0.0309 3.6094 C.3 1 <0> -0.1225 12 C10 7.2738 -0.4286 4.9045 C.3 1 <0> -0.1155 13 C11 8.7073 0.1057 4.8838 C.3 1 <0> -0.0985 14 C12 8.6816 1.6355 4.8895 C.3 1 <0> -0.1496 15 C13 9.4565 -0.3963 6.1198 C.3 1 <0> -0.1485 16 C14 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1140 17 C15 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1200 18 C16 -3.5706 -0.6608 -1.2748 C.3 1 <0> -0.1153 19 C17 -4.2725 -0.2584 -2.5734 C.3 1 <0> -0.0672 20 H3 -4.2089 0.8223 -2.7010 H 1 <0> 0.0657 21 C18 -3.5940 -0.9524 -3.7561 C.3 1 <0> -0.1438 22 C19 -5.7423 -0.6788 -2.5101 C.3 1 <0> -0.1799 23 C20 -6.4620 -0.1749 -3.7345 C.2 1 <0> 0.4898 24 O1 -5.8557 0.4615 -4.5793 O.co2 1 <0> -0.6941 25 O2 -7.6507 -0.4036 -3.8802 O.co2 1 <0> -0.7111 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0514 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0586 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0513 29 H7 0.2852 -0.0874 2.1360 H 1 <0> 0.0589 30 H8 0.6803 -1.5984 1.2822 H 1 <0> 0.0587 31 H9 2.6669 -0.5093 0.2741 H 1 <0> 0.0623 32 H10 2.2717 1.0017 1.1279 H 1 <0> 0.0624 33 H11 2.4931 -0.1691 3.3025 H 1 <0> 0.0592 34 H12 2.8883 -1.6801 2.4487 H 1 <0> 0.0596 35 H13 4.5849 -0.5783 0.2269 H 1 <0> 0.0566 36 H14 6.1373 -0.5587 1.0975 H 1 <0> 0.0533 37 H15 5.0322 -1.9421 1.2795 H 1 <0> 0.0523 38 H16 4.5961 -0.1426 4.4818 H 1 <0> 0.0595 39 H17 5.1474 -1.6516 3.7156 H 1 <0> 0.0598 40 H18 7.0956 -0.4535 2.7577 H 1 <0> 0.0628 41 H19 6.5443 1.0556 3.5239 H 1 <0> 0.0626 42 H20 6.7407 -0.0060 5.7562 H 1 <0> 0.0603 43 H21 7.2921 -1.5150 4.9900 H 1 <0> 0.0599 44 H22 9.2132 -0.2459 3.9846 H 1 <0> 0.0677 45 H23 8.1757 1.9870 5.7887 H 1 <0> 0.0532 46 H24 9.7029 2.0161 4.8748 H 1 <0> 0.0514 47 H25 8.1479 1.9931 4.0090 H 1 <0> 0.0572 48 H26 9.4748 -1.4862 6.1158 H 1 <0> 0.0531 49 H27 10.4778 -0.0157 6.1051 H 1 <0> 0.0527 50 H28 8.9506 -0.0448 7.0190 H 1 <0> 0.0534 51 H29 -1.4190 -1.6203 0.0965 H 1 <0> 0.0575 52 H30 -1.9701 -0.1109 0.8621 H 1 <0> 0.0579 53 H31 -2.1495 0.9555 -1.3693 H 1 <0> 0.0611 54 H32 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0619 55 H33 -3.5563 -1.7475 -1.1912 H 1 <0> 0.0526 56 H34 -4.1074 -0.2381 -0.4256 H 1 <0> 0.0522 57 H35 -4.0940 -0.6657 -4.6812 H 1 <0> 0.0826 58 H36 -2.5469 -0.6528 -3.8012 H 1 <0> 0.0364 59 H37 -3.6576 -2.0330 -3.6285 H 1 <0> 0.0331 60 H38 -5.8078 -1.7662 -2.4719 H 1 <0> 0.0532 61 H39 -6.2032 -0.2555 -1.6177 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 5 31 1 13 5 32 1 14 6 7 1 15 6 33 1 16 6 34 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 35 1 21 9 36 1 22 9 37 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 1 30 12 42 1 31 12 43 1 32 13 14 1 33 13 15 1 34 13 44 1 35 14 45 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 15 50 1 41 16 17 1 42 16 51 1 43 16 52 1 44 17 18 1 45 17 53 1 46 17 54 1 47 18 19 1 48 18 55 1 49 18 56 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 57 1 54 21 58 1 55 21 59 1 56 22 23 1 57 22 60 1 58 22 61 1 59 23 24 2 60 23 25 1 @MOLECULE ZINC35052096 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2609 -3.4510 -2.3570 C.3 1 <0> -0.1724 2 C2 1.0363 -4.6303 -1.7663 C.3 1 <0> 0.1158 3 N1 1.3839 -4.3376 -0.3735 N.pl3 1 <0> -0.6216 4 C3 0.4679 -4.7164 0.7052 C.3 1 <0> 0.1177 5 C4 0.8034 -6.1294 1.1866 C.3 1 <0> -0.1734 6 C5 2.5840 -3.6999 -0.0753 C.ar 1 <0> 0.2353 7 C6 3.4507 -3.3357 -1.1026 C.ar 1 <0> -0.1916 8 C7 4.6343 -2.7072 -0.8131 C.ar 1 <0> -0.0608 9 C8 4.9711 -2.4316 0.5179 C.ar 1 <0> -0.0642 10 C9 4.0967 -2.7996 1.5479 C.ar 1 <0> -0.0197 11 C10 2.9125 -3.4227 1.2493 C.ar 1 <0> -0.2077 12 N2 6.1463 -1.8077 0.8099 N.2 1 <0> -0.1711 13 N3 6.7985 -1.1936 -0.1182 N.2 1 <0> -0.0892 14 C11 6.1432 -0.7363 -1.2245 C.ar 1 <0> 0.0194 15 C12 4.8137 -0.3218 -1.1327 C.ar 1 <0> -0.1311 16 C13 4.1562 0.1401 -2.2544 C.ar 1 <0> -0.1196 17 C14 4.8062 0.1966 -3.4771 C.ar 1 <0> -0.1258 18 C15 6.1203 -0.2081 -3.5908 C.ar 1 <0> -0.0844 19 C16 6.8065 -0.6737 -2.4682 C.ar 1 <0> -0.0952 20 C17 8.2113 -1.1014 -2.5821 C.2 1 <0> 0.5141 21 O1 8.7822 -1.0452 -3.6625 O.co2 1 <0> -0.6892 22 O2 8.8073 -1.5128 -1.5961 O.co2 1 <0> -0.6518 23 H1 0.8785 -2.5537 -2.3175 H 1 <0> 0.0613 24 H2 0.0023 -3.6688 -3.3932 H 1 <0> 0.0636 25 H3 -0.6505 -3.2904 -1.7811 H 1 <0> 0.0542 26 H4 0.4187 -5.5276 -1.8057 H 1 <0> 0.0723 27 H5 1.9477 -4.7909 -2.3422 H 1 <0> 0.0777 28 H6 0.5727 -4.0158 1.5337 H 1 <0> 0.0769 29 H7 -0.5575 -4.6921 0.3364 H 1 <0> 0.0718 30 H8 0.1218 -6.4112 1.9892 H 1 <0> 0.0628 31 H9 0.6986 -6.8299 0.3582 H 1 <0> 0.0550 32 H10 1.8288 -6.1536 1.5554 H 1 <0> 0.0611 33 H11 3.1903 -3.5489 -2.1288 H 1 <0> 0.1240 34 H12 5.3060 -2.4253 -1.6104 H 1 <0> 0.1365 35 H13 4.3527 -2.5889 2.5758 H 1 <0> 0.1320 36 H14 2.2353 -3.7026 2.0427 H 1 <0> 0.1264 37 H15 4.2994 -0.3628 -0.1839 H 1 <0> 0.1191 38 H16 3.1273 0.4596 -2.1791 H 1 <0> 0.1175 39 H17 4.2800 0.5599 -4.3475 H 1 <0> 0.1194 40 H18 6.6191 -0.1607 -4.5475 H 1 <0> 0.1351 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 6 1 10 4 5 1 11 4 28 1 12 4 29 1 13 5 30 1 14 5 31 1 15 5 32 1 16 6 11 ar 17 6 7 ar 18 7 8 ar 19 7 33 1 20 8 9 ar 21 8 34 1 22 9 10 ar 23 9 12 1 24 10 11 ar 25 10 35 1 26 11 36 1 27 12 13 2 28 13 14 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 37 1 33 16 17 ar 34 16 38 1 35 17 18 ar 36 17 39 1 37 18 19 ar 38 18 40 1 39 19 20 1 40 20 21 2 41 20 22 1 @MOLECULE ZINC01575493 23 22 0 0 0 SMALL USER_CHARGES 2-(2-aminopropanoylamino)propanoic acid @ATOM 1 C1 -2.2343 1.0162 -1.0204 C.3 1 <0> -0.1828 2 C2 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0122 3 H1 -0.3538 1.1885 -2.0571 H 1 <0> 0.1659 4 C3 -0.7931 3.0333 -1.0784 C.2 1 <0> 0.4877 5 O1 -0.1972 3.6148 -0.1966 O.2 1 <0> -0.5492 6 N1 -1.4533 3.7344 -2.0213 N.am 1 <0> -0.6626 7 C4 -1.4511 5.1989 -1.9810 C.3 1 <0> 0.0892 8 H2 -1.4593 5.5338 -0.9438 H 1 <0> 0.0979 9 C5 -0.1949 5.7262 -2.6773 C.3 1 <0> -0.1407 10 C6 -2.6746 5.7227 -2.6878 C.2 1 <0> 0.4606 11 O2 -3.4672 4.9519 -3.1752 O.co2 1 <0> -0.6334 12 H3 -2.6760 1.3546 -0.0831 H 1 <0> 0.0880 13 H4 -2.8159 1.4036 -1.8569 H 1 <0> 0.1157 14 H5 -2.2360 -0.0734 -1.0504 H 1 <0> 0.0928 15 H6 -1.9300 3.2694 -2.7266 H 1 <0> 0.4132 16 H7 -0.1866 5.3913 -3.7145 H 1 <0> 0.0538 17 H8 -0.1932 6.8158 -2.6473 H 1 <0> 0.0823 18 H9 0.6901 5.3473 -2.1661 H 1 <0> 0.0480 19 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4389 20 H11 0.9253 1.3792 0.0006 H 1 <0> 0.4425 21 O3 -2.8839 7.0457 -2.7759 O.co2 1 <0> -0.7355 22 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6269 23 H12 -0.4761 1.3157 0.8986 H 1 <0> 0.4424 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 19 22 1 21 20 22 1 22 22 23 1 @MOLECULE ZINC01575494 23 22 0 0 0 SMALL USER_CHARGES 2-(2-aminopropanoylamino)propanoic acid @ATOM 1 C1 -2.0422 6.4168 -0.8535 C.3 1 <0> -0.1778 2 C2 -1.7540 5.8434 0.5354 C.3 1 <0> 0.0110 3 H1 -0.7129 6.0319 0.7975 H 1 <0> 0.1612 4 C3 -2.0093 4.3582 0.5286 C.2 1 <0> 0.4890 5 O1 -3.0480 3.9193 0.9750 O.2 1 <0> -0.5451 6 N1 -1.0832 3.5176 0.0263 N.am 1 <0> -0.6636 7 C4 -1.3313 2.0738 0.0196 C.3 1 <0> 0.0897 8 H2 -1.8950 1.7979 0.9108 H 1 <0> 0.0976 9 C5 -2.1344 1.7001 -1.2279 C.3 1 <0> -0.1408 10 C6 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4606 11 O2 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6337 12 H3 -3.0833 6.2283 -1.1155 H 1 <0> 0.0878 13 H4 -1.8576 7.4911 -0.8485 H 1 <0> 0.0930 14 H5 -1.3910 5.9396 -1.5858 H 1 <0> 0.1118 15 H6 -0.2524 3.8686 -0.3308 H 1 <0> 0.4134 16 H7 -2.3191 0.6258 -1.2328 H 1 <0> 0.0821 17 H8 -3.0857 2.2322 -1.2205 H 1 <0> 0.0486 18 H9 -1.5707 1.9760 -2.1190 H 1 <0> 0.0539 19 H10 -3.6029 6.3262 1.3014 H 1 <0> 0.4416 20 H11 -2.4167 6.1719 2.4567 H 1 <0> 0.4416 21 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7354 22 N2 -2.6250 6.5107 1.5189 N.4 1 <0> -0.6275 23 H12 -2.4594 7.5234 1.4841 H 1 <0> 0.4412 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 19 22 1 21 20 22 1 22 22 23 1 @MOLECULE ZINC01575495 23 22 0 0 0 SMALL USER_CHARGES 2-(2-aminopropanoylamino)propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1778 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0110 3 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.1612 4 C3 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4890 5 O1 1.8910 2.4339 -1.0374 O.2 1 <0> -0.5451 6 N1 2.1085 2.0843 1.1427 N.am 1 <0> -0.6636 7 C4 3.4829 2.5914 1.1323 C.3 1 <0> 0.0897 8 H2 3.5653 3.4028 0.4091 H 1 <0> 0.0977 9 C5 4.4400 1.4627 0.7437 C.3 1 <0> -0.1409 10 C6 3.8400 3.1029 2.5041 C.2 1 <0> 0.4606 11 O2 3.0296 3.0494 3.3987 O.co2 1 <0> -0.6338 12 H3 0.5293 -0.3651 0.8851 H 1 <0> 0.1118 13 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0930 14 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0879 15 H6 1.7118 1.7751 1.9721 H 1 <0> 0.4133 16 H7 5.4626 1.8400 0.7359 H 1 <0> 0.0821 17 H8 4.3575 0.6513 1.4668 H 1 <0> 0.0538 18 H9 4.1817 1.0928 -0.2485 H 1 <0> 0.0485 19 H10 -0.8128 3.0178 -1.1650 H 1 <0> 0.4416 20 H11 -0.2753 1.6996 -2.0248 H 1 <0> 0.4416 21 O3 5.0583 3.6180 2.7321 O.co2 1 <0> -0.7353 22 N2 -0.7516 2.0011 -1.1763 N.4 1 <0> -0.6275 23 H12 -1.7001 1.6082 -1.1670 H 1 <0> 0.4412 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 19 22 1 21 20 22 1 22 22 23 1 @MOLECULE ZINC39949167 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1496 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0921 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0674 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1142 5 C4 2.2100 -0.0858 1.1685 C.3 1 <0> -0.1219 6 C5 2.9500 -0.5926 2.4081 C.3 1 <0> -0.1148 7 C6 4.4179 -0.1675 2.3350 C.3 1 <0> -0.0922 8 H2 4.8510 -0.5162 1.3975 H 1 <0> 0.0678 9 C7 4.5111 1.3581 2.4036 C.3 1 <0> -0.1497 10 C8 5.1849 -0.7786 3.5095 C.3 1 <0> -0.1150 11 C9 6.6741 -0.4573 3.3685 C.3 1 <0> -0.1227 12 C10 7.4411 -1.0684 4.5430 C.3 1 <0> -0.1154 13 C11 8.9303 -0.7470 4.4020 C.3 1 <0> -0.0986 14 C12 9.1398 0.7636 4.5239 C.3 1 <0> -0.1494 15 C13 9.7128 -1.4612 5.5059 C.3 1 <0> -0.1485 16 C14 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1139 17 C15 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1200 18 C16 -3.5706 -0.6608 -1.2748 C.3 1 <0> -0.1153 19 C17 -4.2725 -0.2584 -2.5734 C.3 1 <0> -0.0672 20 H3 -4.2089 0.8223 -2.7010 H 1 <0> 0.0657 21 C18 -3.5940 -0.9524 -3.7561 C.3 1 <0> -0.1438 22 C19 -5.7423 -0.6788 -2.5101 C.3 1 <0> -0.1799 23 C20 -6.4620 -0.1749 -3.7345 C.2 1 <0> 0.4897 24 O1 -5.8557 0.4615 -4.5793 O.co2 1 <0> -0.6941 25 O2 -7.6507 -0.4036 -3.8802 O.co2 1 <0> -0.7111 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0512 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0586 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0514 29 H7 0.2852 -0.0874 2.1360 H 1 <0> 0.0591 30 H8 0.6803 -1.5984 1.2822 H 1 <0> 0.0586 31 H9 2.6669 -0.5093 0.2741 H 1 <0> 0.0587 32 H10 2.2717 1.0017 1.1279 H 1 <0> 0.0662 33 H11 2.4931 -0.1691 3.3025 H 1 <0> 0.0597 34 H12 2.8883 -1.6801 2.4487 H 1 <0> 0.0591 35 H13 5.5569 1.6610 2.3516 H 1 <0> 0.0531 36 H14 3.9647 1.7935 1.5670 H 1 <0> 0.0564 37 H15 4.0781 1.7068 3.3412 H 1 <0> 0.0522 38 H16 4.8102 -0.3619 4.4444 H 1 <0> 0.0599 39 H17 5.0451 -1.8596 3.5116 H 1 <0> 0.0595 40 H18 7.0488 -0.8740 2.4336 H 1 <0> 0.0591 41 H19 6.8139 0.6237 3.3664 H 1 <0> 0.0664 42 H20 7.0663 -0.6517 5.4778 H 1 <0> 0.0603 43 H21 7.3012 -2.1494 4.5451 H 1 <0> 0.0598 44 H22 9.2845 -1.0856 3.4284 H 1 <0> 0.0679 45 H23 8.7856 1.1022 5.4976 H 1 <0> 0.0531 46 H24 10.2008 0.9925 4.4236 H 1 <0> 0.0514 47 H25 8.5824 1.2724 3.7375 H 1 <0> 0.0569 48 H26 9.5635 -2.5374 5.4191 H 1 <0> 0.0532 49 H27 10.7737 -1.2323 5.4055 H 1 <0> 0.0527 50 H28 9.3586 -1.1227 6.4796 H 1 <0> 0.0533 51 H29 -1.4190 -1.6203 0.0965 H 1 <0> 0.0575 52 H30 -1.9701 -0.1109 0.8621 H 1 <0> 0.0579 53 H31 -2.1495 0.9555 -1.3693 H 1 <0> 0.0611 54 H32 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0619 55 H33 -3.5563 -1.7475 -1.1912 H 1 <0> 0.0526 56 H34 -4.1074 -0.2381 -0.4256 H 1 <0> 0.0522 57 H35 -4.0940 -0.6657 -4.6812 H 1 <0> 0.0826 58 H36 -2.5469 -0.6528 -3.8012 H 1 <0> 0.0364 59 H37 -3.6576 -2.0330 -3.6285 H 1 <0> 0.0331 60 H38 -5.8078 -1.7662 -2.4719 H 1 <0> 0.0532 61 H39 -6.2032 -0.2555 -1.6177 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 5 31 1 13 5 32 1 14 6 7 1 15 6 33 1 16 6 34 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 35 1 21 9 36 1 22 9 37 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 1 30 12 42 1 31 12 43 1 32 13 14 1 33 13 15 1 34 13 44 1 35 14 45 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 15 50 1 41 16 17 1 42 16 51 1 43 16 52 1 44 17 18 1 45 17 53 1 46 17 54 1 47 18 19 1 48 18 55 1 49 18 56 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 57 1 54 21 58 1 55 21 59 1 56 22 23 1 57 22 60 1 58 22 61 1 59 23 24 2 60 23 25 1 @MOLECULE ZINC01677331 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-butanedioic acid @ATOM 1 C1 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1233 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1377 3 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0855 4 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0064 5 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.1300 6 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.4632 7 O1 -4.4148 1.8074 -0.9977 O.co2 1 <0> -0.6318 8 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4648 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6531 10 H3 -2.3678 3.3435 1.2807 H 1 <0> 0.0775 11 H4 -1.3461 2.1807 2.1596 H 1 <0> 0.0515 12 H5 -0.5978 3.5309 1.2733 H 1 <0> 0.0625 13 H6 -3.1050 -0.6242 -1.1776 H 1 <0> 0.4162 14 H7 -2.4582 0.6547 -2.0213 H 1 <0> 0.4199 15 O3 -4.2757 2.1631 1.1789 O.co2 1 <0> -0.7117 16 N1 -2.3720 0.0832 -1.1825 N.4 1 <0> -0.6198 17 H8 -1.4570 -0.3825 -1.1870 H 1 <0> 0.4314 18 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7313 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 2 12 6 15 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC00967523 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1486 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0865 3 H1 -1.0204 -0.3815 0.0098 H 1 <0> 0.0745 4 C3 0.7186 -0.4976 -1.2560 C.3 1 <0> -0.1219 5 C4 0.6660 -2.0251 -1.3172 C.3 1 <0> -0.1112 6 C5 1.4329 -2.6090 -0.1261 C.3 1 <0> -0.1332 7 H2 2.4896 -2.3553 -0.2111 H 1 <0> 0.1033 8 C6 0.8689 -2.0164 1.1463 C.2 1 <0> 0.3632 9 O1 0.5268 -2.7261 2.0614 O.2 1 <0> -0.4472 10 C7 0.7437 -0.5119 1.2430 C.3 1 <0> -0.1665 11 C8 1.2697 -4.1301 -0.1056 C.3 1 <0> -0.0828 12 C9 1.8229 -4.7199 -1.4045 C.3 1 <0> -0.1499 13 C10 2.0367 -4.7094 1.0848 C.3 1 <0> -0.1638 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0578 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0597 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 17 H6 0.2300 -0.0827 -2.1376 H 1 <0> 0.0720 18 H7 1.7584 -0.1716 -1.2322 H 1 <0> 0.0688 19 H8 -0.3722 -2.3549 -1.2781 H 1 <0> 0.0673 20 H9 1.1217 -2.3676 -2.2462 H 1 <0> 0.0784 21 H10 1.7366 -0.0641 1.2849 H 1 <0> 0.0981 22 H11 0.1818 -0.2479 2.1389 H 1 <0> 0.0883 23 H12 0.2129 -4.3810 -0.0138 H 1 <0> 0.0718 24 H13 2.8796 -4.4691 -1.4963 H 1 <0> 0.0551 25 H14 1.7066 -5.8036 -1.3899 H 1 <0> 0.0568 26 H15 1.2764 -4.3073 -2.2525 H 1 <0> 0.0576 27 H16 1.6426 -4.2892 2.0102 H 1 <0> 0.0802 28 H17 1.9204 -5.7931 1.0994 H 1 <0> 0.0530 29 H18 3.0934 -4.4585 0.9930 H 1 <0> 0.0482 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 13 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC01677332 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-butanedioic acid @ATOM 1 C1 -0.5545 3.3517 -1.8911 C.3 1 <0> -0.1233 2 C2 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1375 3 H1 -1.7294 1.5542 -2.0625 H 1 <0> 0.0854 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0063 5 H2 -1.2591 2.8006 0.6838 H 1 <0> 0.1299 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4630 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6318 8 C5 -2.9742 3.1507 -1.3873 C.2 1 <0> 0.4647 9 O2 -3.5853 3.2815 -0.3532 O.co2 1 <0> -0.6531 10 H3 -0.7893 3.6903 -2.9002 H 1 <0> 0.0625 11 H4 -0.4842 4.2126 -1.2262 H 1 <0> 0.0514 12 H5 0.3967 2.8196 -1.8985 H 1 <0> 0.0778 13 H6 -2.4751 0.2339 -0.1075 H 1 <0> 0.4199 14 H7 -2.2286 0.7636 1.4495 H 1 <0> 0.4161 15 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7116 16 N1 -2.4100 1.0558 0.4907 N.4 1 <0> -0.6198 17 H8 -3.3009 1.5651 0.4585 H 1 <0> 0.4314 18 O4 -3.4668 3.6607 -2.5271 O.co2 1 <0> -0.7313 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 2 12 6 15 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC03787942 17 17 0 0 0 SMALL USER_CHARGES [(R)-methylsulfinyl]benzene @ATOM 1 C1 3.0792 0.7178 -1.7831 C.3 1 <0> -0.4977 2 S1 2.7127 0.9231 -0.0184 S.o 1 <0> 1.3306 3 O1 3.6301 1.8465 0.5516 O.2 1 <0> -0.8550 4 C2 1.1750 1.7832 0.0004 C.ar 1 <0> -0.4631 5 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0439 6 C4 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1375 7 C5 -1.2377 3.1328 0.0290 C.ar 1 <0> -0.0847 8 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1358 9 C7 1.1563 3.1654 0.0081 C.ar 1 <0> -0.0567 10 H1 3.1508 1.6974 -2.2556 H 1 <0> 0.0802 11 H2 4.0251 0.1886 -1.8985 H 1 <0> 0.1076 12 H3 2.2819 0.1439 -2.2554 H 1 <0> 0.1113 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1380 14 H5 -2.1469 1.1980 0.0188 H 1 <0> 0.1299 15 H6 -2.1802 3.6600 0.0398 H 1 <0> 0.1265 16 H7 -0.0647 4.9201 0.0280 H 1 <0> 0.1251 17 H8 2.0841 3.7181 0.0025 H 1 <0> 0.1254 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 13 1 11 6 7 ar 12 6 14 1 13 7 8 ar 14 7 15 1 15 8 9 ar 16 8 16 1 17 9 17 1 @MOLECULE ZINC01677333 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-butanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1384 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1402 3 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1140 4 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0087 5 H2 -1.1799 3.4615 2.2127 H 1 <0> 0.1332 6 C4 -1.5823 3.6065 0.1219 C.2 1 <0> 0.4615 7 O1 -1.0449 3.9921 -0.8892 O.co2 1 <0> -0.6295 8 C5 0.0000 1.0800 2.4877 C.2 1 <0> 0.4650 9 O2 0.4561 1.8671 3.2830 O.co2 1 <0> -0.6534 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0770 11 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0372 12 H5 -0.5399 1.4469 -0.8751 H 1 <0> 0.0667 13 H6 1.1841 3.3519 1.9388 H 1 <0> 0.4305 14 H7 1.0432 3.3050 0.2823 H 1 <0> 0.4213 15 O3 -2.9211 3.6212 0.2180 O.co2 1 <0> -0.7179 16 N1 0.6175 3.6430 1.1438 N.4 1 <0> -0.6182 17 H8 0.5782 4.6687 1.1181 H 1 <0> 0.4211 18 O4 0.1426 -0.2390 2.6917 O.co2 1 <0> -0.7384 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 2 12 6 15 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC04097379 50 53 0 0 0 SMALL USER_CHARGES 6-[hydroxy-(6-methoxy-4-quinolyl)-methyl]-3-vinyl-quinuclidin-3-ol @ATOM 1 C1 6.7066 2.0862 5.5979 C.3 1 <0> 0.0204 2 O1 6.0194 1.6241 4.4332 O.3 1 <0> -0.3142 3 C2 5.3209 0.4642 4.5487 C.ar 1 <0> 0.1576 4 C3 5.3036 -0.2136 5.7718 C.ar 1 <0> -0.1761 5 C4 4.6140 -1.3762 5.9188 C.ar 1 <0> -0.0344 6 C5 3.9048 -1.9115 4.8285 C.ar 1 <0> 0.0983 7 C6 3.9227 -1.2248 3.5887 C.ar 1 <0> -0.0451 8 C7 4.6439 -0.0267 3.4685 C.ar 1 <0> -0.1795 9 C8 3.2119 -1.7636 2.4998 C.ar 1 <0> -0.0893 10 C9 2.5274 -2.9303 2.6908 C.ar 1 <0> -0.1335 11 C10 2.5545 -3.5564 3.9347 C.ar 1 <0> 0.1210 12 N1 3.2181 -3.0520 4.9467 N.ar 1 <0> -0.4425 13 C11 3.2011 -1.0695 1.1623 C.3 1 <0> 0.1408 14 H1 4.1769 -0.6199 0.9783 H 1 <0> 0.1319 15 C12 2.1287 0.0218 1.1626 C.3 1 <0> 0.0003 16 H2 2.2503 0.6509 2.0444 H 1 <0> 0.1463 17 C13 0.7409 -0.6250 1.1839 C.3 1 <0> -0.1296 18 C14 -0.0273 -0.1909 -0.0708 C.3 1 <0> -0.0827 19 H3 -1.0224 -0.6355 -0.0878 H 1 <0> 0.1243 20 C15 -0.1331 1.3392 -0.0747 C.3 1 <0> -0.1359 21 C16 1.2787 1.9323 -0.0605 C.3 1 <0> -0.0048 22 C17 2.1545 0.0176 -1.2588 C.3 1 <0> -0.0505 23 C18 0.7675 -0.6295 -1.3073 C.3 1 <0> 0.1705 24 C19 0.0467 -0.1861 -2.5543 C.2 1 <0> -0.2235 25 C20 -0.3521 -1.0739 -3.4310 C.2 1 <0> -0.1337 26 O2 0.9027 -2.0521 -1.3098 O.3 1 <0> -0.5396 27 O3 2.9132 -2.0199 0.1347 O.3 1 <0> -0.5415 28 H4 5.9885 2.2554 6.4002 H 1 <0> 0.0625 29 H5 7.4330 1.3369 5.9124 H 1 <0> 0.0634 30 H6 7.2224 3.0189 5.3693 H 1 <0> 0.1089 31 H7 5.8466 0.1925 6.6124 H 1 <0> 0.1452 32 H8 4.6112 -1.8874 6.8702 H 1 <0> 0.1491 33 H9 4.6633 0.5039 2.5280 H 1 <0> 0.1282 34 H10 1.9684 -3.3684 1.8772 H 1 <0> 0.1397 35 H11 2.0118 -4.4802 4.0702 H 1 <0> 0.1687 36 H12 0.2005 -0.3009 2.0733 H 1 <0> 0.1074 37 H13 0.8438 -1.7101 1.1920 H 1 <0> 0.1026 38 H14 -0.6579 1.6668 -0.9722 H 1 <0> 0.1059 39 H15 -0.6772 1.6700 0.8100 H 1 <0> 0.1074 40 H16 1.4248 2.5449 -0.9502 H 1 <0> 0.1317 41 H17 1.4056 2.5478 0.8301 H 1 <0> 0.1306 42 H18 2.9181 -0.7599 -1.2394 H 1 <0> 0.1690 43 H19 2.2948 0.6434 -2.1401 H 1 <0> 0.1298 44 H20 -0.1410 0.8637 -2.7251 H 1 <0> 0.1252 45 H21 -0.8686 -0.7561 -4.3247 H 1 <0> 0.1136 46 H22 -0.1644 -2.1237 -3.2602 H 1 <0> 0.1120 47 H23 1.3960 -2.3990 -2.0657 H 1 <0> 0.3977 48 H24 2.0581 -2.4602 0.2345 H 1 <0> 0.3948 49 N2 2.2914 0.8548 -0.0478 N.4 1 <0> -0.3797 50 H25 3.2273 1.2771 -0.0386 H 1 <0> 0.4312 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 12 ar 13 6 7 ar 14 7 8 ar 15 7 9 ar 16 8 33 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 34 1 21 11 12 ar 22 11 35 1 23 13 14 1 24 13 15 1 25 13 27 1 26 15 16 1 27 15 17 1 28 15 49 1 29 17 18 1 30 17 36 1 31 17 37 1 32 18 19 1 33 18 23 1 34 18 20 1 35 20 21 1 36 20 38 1 37 20 39 1 38 21 40 1 39 21 41 1 40 21 49 1 41 22 23 1 42 22 42 1 43 22 43 1 44 22 49 1 45 23 24 1 46 23 26 1 47 24 25 2 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 49 50 1 @MOLECULE ZINC03872835 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5304 0.0105 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0207 3 C3 -1.4616 -0.3916 0.1258 C.3 1 <0> -0.1122 4 C4 -1.7034 -1.6095 1.0073 C.3 1 <0> -0.1665 5 C5 -1.0167 -1.3893 2.3404 C.2 1 <0> 0.3899 6 O1 -1.5956 -1.5378 3.3965 O.2 1 <0> -0.4572 7 C6 0.3904 -0.9808 2.2725 C.2 1 <0> -0.2420 8 C7 0.8467 -0.3927 1.1746 C.2 1 <0> -0.0159 9 C8 2.3403 -0.1219 1.0719 C.3 1 <0> -0.0991 10 C9 2.8160 -0.9256 -0.1437 C.3 1 <0> -0.1110 11 C10 2.1100 -0.4383 -1.4069 C.3 1 <0> -0.0631 12 H1 2.4145 -1.1603 -2.1941 H 1 <0> 0.0787 13 C11 0.5932 -0.4858 -1.3098 C.3 1 <0> -0.0515 14 H2 0.3306 -1.5818 -1.3593 H 1 <0> 0.0778 15 C12 -0.1145 0.1319 -2.5067 C.3 1 <0> 0.1230 16 H3 -1.1492 0.3791 -2.2026 H 1 <0> 0.0529 17 C13 0.5056 1.4027 -3.0811 C.3 1 <0> -0.1457 18 C14 2.0030 1.3011 -3.1893 C.3 1 <0> -0.0223 19 C15 2.5887 0.9317 -1.8071 C.3 1 <0> -0.0895 20 H4 2.3000 1.6746 -1.0560 H 1 <0> 0.0945 21 C16 4.0985 1.0762 -2.0579 C.3 1 <0> -0.1156 22 C17 4.1869 2.3559 -2.9313 C.3 1 <0> -0.1408 23 C18 2.7759 2.5788 -3.5359 C.3 1 <0> 0.0980 24 C19 2.1430 3.8009 -2.9346 C.2 1 <0> 0.3340 25 O2 1.5334 3.7160 -1.8956 O.2 1 <0> -0.4060 26 C20 2.2685 5.1330 -3.6278 C.3 1 <0> 0.0181 27 O3 1.5878 6.1324 -2.8663 O.3 1 <0> -0.5516 28 O4 2.8686 2.7148 -4.9568 O.3 1 <0> -0.5366 29 C21 2.3759 0.2544 -4.2488 C.3 1 <0> -0.1340 30 O5 -0.2404 -0.8573 -3.5377 O.3 1 <0> -0.5683 31 H5 1.0037 1.9078 -0.0058 H 1 <0> 0.0711 32 H6 -0.5533 1.8914 -0.8682 H 1 <0> 0.0666 33 H7 -0.5215 1.8820 0.9114 H 1 <0> 0.0556 34 H8 -2.0057 0.4607 0.5347 H 1 <0> 0.0744 35 H9 -1.8478 -0.6036 -0.8726 H 1 <0> 0.0830 36 H10 -2.7761 -1.7445 1.1681 H 1 <0> 0.0920 37 H11 -1.2978 -2.5041 0.5294 H 1 <0> 0.0990 38 H12 1.0500 -1.1569 3.1119 H 1 <0> 0.1366 39 H13 2.5331 0.9353 0.9289 H 1 <0> 0.0848 40 H14 2.8426 -0.4792 1.9704 H 1 <0> 0.0781 41 H15 3.8912 -0.8034 -0.2616 H 1 <0> 0.0751 42 H16 2.5860 -1.9800 0.0094 H 1 <0> 0.0685 43 H17 0.0921 1.5680 -4.0934 H 1 <0> 0.0631 44 H18 0.2031 2.2631 -2.4810 H 1 <0> 0.0902 45 H19 4.6233 1.2234 -1.1105 H 1 <0> 0.0702 46 H20 4.4985 0.2102 -2.5777 H 1 <0> 0.0769 47 H21 4.4631 3.2113 -2.3124 H 1 <0> 0.0694 48 H22 4.9188 2.2211 -3.7270 H 1 <0> 0.0887 49 H23 3.3220 5.3987 -3.7164 H 1 <0> 0.0801 50 H24 1.8252 5.0687 -4.6215 H 1 <0> 0.0860 51 H25 1.6272 7.0173 -3.2542 H 1 <0> 0.3873 52 H26 3.3466 3.5041 -5.2460 H 1 <0> 0.3746 53 H27 1.9528 0.5443 -5.2106 H 1 <0> 0.0606 54 H28 3.4609 0.1930 -4.3328 H 1 <0> 0.0539 55 H29 1.9786 -0.7172 -3.9552 H 1 <0> 0.0730 56 H30 -0.6828 -0.5388 -4.3364 H 1 <0> 0.3775 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 28 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @MOLECULE ZINC00967525 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1241 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1727 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1276 4 C4 0.0134 -2.0959 -1.3126 C.3 1 <0> -0.0870 5 C5 0.4423 -2.7708 -0.0079 C.3 1 <0> -0.0498 6 H1 1.5013 -2.5839 0.1703 H 1 <0> 0.0846 7 C6 -0.3860 -2.1791 1.1395 C.3 1 <0> -0.1050 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> 0.1447 9 H2 -0.6729 -0.2294 2.0066 H 1 <0> 0.0609 10 O1 1.3421 -0.6526 1.8727 O.3 1 <0> -0.5583 11 C8 0.1987 -4.2550 -0.1014 C.2 1 <0> -0.1220 12 C9 1.1989 -5.0920 0.0217 C.2 1 <0> -0.1937 13 C10 -1.1956 -4.7764 -0.3364 C.3 1 <0> -0.1216 14 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0662 15 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0646 16 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0616 17 H6 -0.0002 0.0053 -2.0358 H 1 <0> 0.1060 18 H7 -0.9866 -2.4350 -1.5829 H 1 <0> 0.0786 19 H8 0.7109 -2.3661 -2.1054 H 1 <0> 0.0744 20 H9 -1.4464 -2.2381 0.8943 H 1 <0> 0.0793 21 H10 -0.1878 -2.7322 2.0576 H 1 <0> 0.0757 22 H11 1.6623 0.2469 2.0259 H 1 <0> 0.3772 23 H12 2.1981 -4.7184 0.1901 H 1 <0> 0.0971 24 H13 1.0243 -6.1557 -0.0453 H 1 <0> 0.0976 25 H14 -1.3749 -4.8639 -1.4080 H 1 <0> 0.0670 26 H15 -1.3009 -5.7556 0.1308 H 1 <0> 0.0631 27 H16 -1.9194 -4.0868 0.0980 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 11 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 1 19 8 10 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC17886255 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3786 0.0096 C.ar 1 <0> -0.1810 2 C2 1.1695 2.0894 0.0021 C.ar 1 <0> -0.0722 3 C3 2.3774 1.4200 -0.0130 C.ar 1 <0> -0.2007 4 C4 2.3998 0.0311 -0.0206 C.ar 1 <0> 0.2131 5 C5 1.2064 -0.6798 -0.0130 C.ar 1 <0> -0.2007 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0722 7 N1 3.6196 -0.6492 -0.0363 N.pl3 1 <0> -0.8802 8 H1 -0.9598 1.9046 0.0260 H 1 <0> 0.1185 9 H2 1.1513 3.1692 0.0077 H 1 <0> 0.1209 10 H3 3.3034 1.9757 -0.0192 H 1 <0> 0.1187 11 H4 1.2204 -1.7597 -0.0193 H 1 <0> 0.1187 12 H5 -0.9261 -0.5561 0.0079 H 1 <0> 0.1209 13 H6 4.4523 -0.1517 -0.0419 H 1 <0> 0.3980 14 H7 3.6341 -1.6190 -0.0416 H 1 <0> 0.3980 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 @MOLECULE ZINC03872834 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0188 1.5385 0.0105 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0107 3 C3 0.7687 -0.3750 -1.2531 C.3 1 <0> -0.0865 4 C4 2.2435 0.0266 -1.1745 C.3 1 <0> -0.1737 5 C5 2.8446 -0.6564 0.0359 C.2 1 <0> 0.3875 6 O1 3.9591 -1.1423 -0.0044 O.2 1 <0> -0.4652 7 C6 2.0351 -0.7087 1.2546 C.2 1 <0> -0.2476 8 C7 0.7410 -0.3797 1.2434 C.2 1 <0> -0.0116 9 C8 0.0293 -0.3504 2.5809 C.3 1 <0> -0.0964 10 C9 -1.3070 -1.0567 2.4348 C.3 1 <0> -0.1149 11 C10 -2.1534 -0.4585 1.3197 C.3 1 <0> -0.0586 12 H1 -2.4395 0.5555 1.6179 H 1 <0> 0.0794 13 C11 -1.4478 -0.3971 -0.0233 C.3 1 <0> -0.0616 14 H2 -1.9139 0.4789 -0.5182 H 1 <0> 0.0734 15 C12 -1.8541 -1.5607 -0.9053 C.3 1 <0> 0.1213 16 H3 -1.7238 -2.4988 -0.3611 H 1 <0> 0.0576 17 C13 -3.3416 -1.4178 -1.3091 C.3 1 <0> -0.1375 18 C14 -4.1560 -0.9982 -0.1162 C.3 1 <0> -0.0242 19 C15 -3.4028 -1.3203 1.1910 C.3 1 <0> -0.0935 20 H4 -3.1205 -2.3832 1.2247 H 1 <0> 0.1002 21 C16 -4.4717 -1.0380 2.2624 C.3 1 <0> -0.1149 22 C17 -5.8098 -1.4473 1.5946 C.3 1 <0> -0.1438 23 C18 -5.4894 -1.7305 0.1038 C.3 1 <0> 0.0970 24 C19 -5.3673 -3.2123 -0.1110 C.2 1 <0> 0.3357 25 O2 -4.3208 -3.7709 0.1149 O.2 1 <0> -0.4077 26 C20 -6.5507 -4.0016 -0.6084 C.3 1 <0> 0.0180 27 O3 -6.1874 -5.3782 -0.7313 O.3 1 <0> -0.5517 28 O4 -6.5010 -1.1793 -0.7355 O.3 1 <0> -0.5342 29 C21 -4.4747 0.5022 -0.2062 C.3 1 <0> -0.1360 30 O5 -1.1238 -1.6184 -2.1325 O.3 1 <0> -0.5586 31 H5 1.0037 1.9158 0.0028 H 1 <0> 0.0598 32 H6 -0.5460 1.8996 -0.8726 H 1 <0> 0.0651 33 H7 -0.5290 1.8901 0.9073 H 1 <0> 0.0576 34 H8 0.7540 -1.4615 -1.3677 H 1 <0> 0.0806 35 H9 0.3195 0.1100 -2.1131 H 1 <0> 0.0880 36 H10 2.7555 -0.3287 -2.0770 H 1 <0> 0.0911 37 H11 2.3516 1.1021 -1.0997 H 1 <0> 0.0983 38 H12 2.4898 -1.0263 2.1854 H 1 <0> 0.1306 39 H13 0.6387 -0.8611 3.3290 H 1 <0> 0.0803 40 H14 -0.1286 0.6840 2.8911 H 1 <0> 0.0853 41 H15 -1.1284 -2.1100 2.2070 H 1 <0> 0.0653 42 H16 -1.8577 -0.9872 3.3749 H 1 <0> 0.0722 43 H17 -3.4122 -0.6486 -2.0898 H 1 <0> 0.0760 44 H18 -3.6785 -2.3564 -1.7371 H 1 <0> 0.0641 45 H19 -4.2911 -1.6592 3.1440 H 1 <0> 0.0696 46 H20 -4.4824 0.0145 2.5445 H 1 <0> 0.0769 47 H21 -6.2084 -2.3429 2.0653 H 1 <0> 0.0690 48 H22 -6.5310 -0.6351 1.6714 H 1 <0> 0.0901 49 H23 -7.3749 -3.9050 0.0984 H 1 <0> 0.0805 50 H24 -6.8596 -3.6191 -1.5812 H 1 <0> 0.0869 51 H25 -6.9027 -5.9470 -1.0476 H 1 <0> 0.3878 52 H26 -7.3652 -1.6024 -0.6397 H 1 <0> 0.3766 53 H27 -5.0298 0.7014 -1.1229 H 1 <0> 0.0663 54 H28 -5.0752 0.7983 0.6539 H 1 <0> 0.0598 55 H29 -3.5450 1.0713 -0.2135 H 1 <0> 0.0600 56 H30 -1.3738 -2.3568 -2.7046 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 28 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @MOLECULE ZINC04268917 12 11 0 0 0 SMALL USER_CHARGES methylsulfanylsulfonylmethane @ATOM 1 C1 -0.6785 3.7239 -1.8696 C.3 1 <0> -0.0274 2 S1 -0.9589 1.9368 -1.7352 S.3 1 <0> -0.7929 3 S2 -0.0172 1.4168 0.0098 S.o2 1 <0> 2.3770 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.8361 5 O2 1.1953 2.1578 0.0022 O.2 1 <0> -0.8615 6 C2 -1.1096 2.0196 1.3266 C.3 1 <0> -0.6081 7 H1 -1.1113 4.2257 -1.0041 H 1 <0> 0.0909 8 H2 0.3927 3.9218 -1.9063 H 1 <0> 0.1011 9 H3 -1.1485 4.0981 -2.7791 H 1 <0> 0.1186 10 H4 -0.6753 1.7798 2.2972 H 1 <0> 0.1500 11 H5 -1.2249 3.0998 1.2370 H 1 <0> 0.1403 12 H6 -2.0850 1.5414 1.2369 H 1 <0> 0.1480 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 2 7 3 5 2 8 3 6 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE ZINC03872833 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5253 0.0104 C.3 1 <0> -0.1502 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0070 3 C3 -1.4476 -0.4282 0.0269 C.3 1 <0> -0.1062 4 C4 -1.6445 -1.8410 0.5723 C.3 1 <0> -0.1646 5 C5 -1.0920 -1.8603 1.9850 C.2 1 <0> 0.3871 6 O1 -1.7080 -2.3551 2.9067 O.2 1 <0> -0.4603 7 C6 0.2279 -1.2494 2.1694 C.2 1 <0> -0.2420 8 C7 0.7427 -0.4497 1.2443 C.2 1 <0> -0.0264 9 C8 2.1946 -0.0288 1.4016 C.3 1 <0> -0.1002 10 C9 2.9437 -0.5651 0.1623 C.3 1 <0> -0.1067 11 C10 2.2595 0.0151 -1.0595 C.3 1 <0> -0.0770 12 H1 2.2220 1.1103 -0.8887 H 1 <0> 0.0730 13 C11 0.8084 -0.4911 -1.1817 C.3 1 <0> -0.0585 14 H2 0.8242 -1.5932 -1.1105 H 1 <0> 0.0792 15 C12 0.3363 -0.1290 -2.5798 C.3 1 <0> 0.1231 16 H3 0.6794 0.8777 -2.8364 H 1 <0> 0.0602 17 C13 0.9871 -1.1365 -3.5616 C.3 1 <0> -0.1382 18 C14 2.4443 -1.3042 -3.2213 C.3 1 <0> -0.0207 19 C15 2.9717 -0.1354 -2.3681 C.3 1 <0> -0.0894 20 H4 2.8414 0.8084 -2.9304 H 1 <0> 0.0932 21 C16 4.4772 -0.4348 -2.3032 C.3 1 <0> -0.1145 22 C17 4.8010 -1.0020 -3.7110 C.3 1 <0> -0.1435 23 C18 3.4386 -1.2945 -4.3940 C.3 1 <0> 0.0950 24 C19 3.1280 -0.2176 -5.3927 C.2 1 <0> 0.3370 25 O2 2.6005 0.8069 -5.0315 O.2 1 <0> -0.4087 26 C20 3.4745 -0.4150 -6.8460 C.3 1 <0> 0.0179 27 O3 3.0833 0.7404 -7.5902 O.3 1 <0> -0.5519 28 O4 3.4663 -2.5755 -5.0221 O.3 1 <0> -0.5344 29 C21 2.6484 -2.6447 -2.4937 C.3 1 <0> -0.1378 30 O5 -1.0752 -0.2025 -2.7314 O.3 1 <0> -0.5568 31 H5 1.0039 1.9026 0.0027 H 1 <0> 0.0620 32 H6 -0.5459 1.8864 -0.8726 H 1 <0> 0.0673 33 H7 -0.5289 1.8768 0.9072 H 1 <0> 0.0575 34 H8 -1.9691 0.2603 0.7142 H 1 <0> 0.0569 35 H9 -1.9209 -0.3334 -0.9311 H 1 <0> 0.1110 36 H10 -2.7054 -2.0901 0.5856 H 1 <0> 0.0910 37 H11 -1.1041 -2.5568 -0.0469 H 1 <0> 0.0963 38 H12 0.7911 -1.4537 3.0738 H 1 <0> 0.1319 39 H13 2.2810 1.0499 1.4485 H 1 <0> 0.0842 40 H14 2.6134 -0.4815 2.2986 H 1 <0> 0.0784 41 H15 3.9817 -0.2409 0.2037 H 1 <0> 0.0779 42 H16 2.8877 -1.6507 0.1533 H 1 <0> 0.0711 43 H17 0.4759 -2.1037 -3.4418 H 1 <0> 0.0748 44 H18 0.8261 -0.7991 -4.5792 H 1 <0> 0.0642 45 H19 5.0392 0.4867 -2.1304 H 1 <0> 0.0700 46 H20 4.7070 -1.1613 -1.5274 H 1 <0> 0.0798 47 H21 5.3560 -0.2668 -4.2925 H 1 <0> 0.0691 48 H22 5.3757 -1.9228 -3.6221 H 1 <0> 0.0904 49 H23 4.5495 -0.5649 -6.9461 H 1 <0> 0.0807 50 H24 2.9485 -1.2894 -7.2293 H 1 <0> 0.0870 51 H25 3.2766 0.6832 -8.5359 H 1 <0> 0.3878 52 H26 4.0758 -2.6334 -5.7706 H 1 <0> 0.3760 53 H27 2.3178 -3.4608 -3.1361 H 1 <0> 0.0658 54 H28 3.7048 -2.7729 -2.2578 H 1 <0> 0.0601 55 H29 2.0670 -2.6497 -1.5717 H 1 <0> 0.0602 56 H30 -1.3880 0.0258 -3.6175 H 1 <0> 0.3781 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 28 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @MOLECULE ZINC00402720 37 41 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -7.7223 0.8948 -1.0221 C.3 1 <0> 0.0166 2 O1 -7.0343 1.6782 -1.9994 O.3 1 <0> -0.2925 3 C2 -5.7333 1.9687 -1.7508 C.ar 1 <0> 0.2511 4 C3 -5.1326 1.5132 -0.5977 C.ar 1 <0> -0.2623 5 C4 -3.7920 1.8062 -0.3300 C.ar 1 <0> 0.2432 6 C5 -3.0644 2.5695 -1.2355 C.ar 1 <0> -0.2431 7 C6 -3.6397 3.0332 -2.4028 C.ar 1 <0> 0.2641 8 C7 -4.9922 2.7378 -2.6728 C.ar 1 <0> -0.2145 9 C8 -5.5993 3.2092 -3.8545 C.2 1 <0> 0.1087 10 C9 -4.8443 3.9599 -4.7448 C.2 1 <0> -0.3455 11 C10 -3.4359 4.2314 -4.4146 C.2 1 <0> 0.5316 12 O2 -2.7488 4.8836 -5.1781 O.2 1 <0> -0.4328 13 O3 -2.9074 3.7621 -3.2732 O.3 1 <0> -0.2593 14 C11 -5.6434 4.3565 -5.9017 C.2 1 <0> 0.4176 15 O4 -5.2543 5.0170 -6.8427 O.2 1 <0> -0.4292 16 C12 -7.0372 3.8030 -5.7243 C.3 1 <0> -0.1589 17 C13 -7.0028 3.0528 -4.3844 C.3 1 <0> -0.0869 18 C14 -1.6672 2.7274 -0.6688 C.3 1 <0> -0.0889 19 H1 -1.2506 3.7260 -0.8003 H 1 <0> 0.1296 20 C15 -0.7697 1.6018 -1.2273 C.3 1 <0> -0.1474 21 C16 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0469 22 O5 -0.6937 1.5527 1.1737 O.3 1 <0> -0.3446 23 C17 -1.8523 2.3081 0.8174 C.3 1 <0> 0.2431 24 H2 -2.0128 3.1638 1.4732 H 1 <0> 0.1592 25 O6 -3.0241 1.4374 0.7301 O.3 1 <0> -0.3053 26 H3 -8.7517 0.7355 -1.3431 H 1 <0> 0.1137 27 H4 -7.2232 -0.0679 -0.9111 H 1 <0> 0.0675 28 H5 -7.7167 1.4192 -0.0665 H 1 <0> 0.0679 29 H6 -5.7024 0.9241 0.1057 H 1 <0> 0.1546 30 H7 -7.2548 3.1964 -6.4890 H 1 <0> 0.1037 31 H8 -7.7643 4.6141 -5.6852 H 1 <0> 0.1153 32 H9 -7.2301 1.9980 -4.5390 H 1 <0> 0.1135 33 H10 -7.7176 3.4922 -3.6887 H 1 <0> 0.1145 34 H11 -0.0724 1.9991 -1.9649 H 1 <0> 0.0977 35 H12 -1.3755 0.8078 -1.6640 H 1 <0> 0.0835 36 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.0798 37 H14 1.0081 1.4678 0.0003 H 1 <0> 0.0875 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 25 1 11 5 6 ar 12 6 7 ar 13 6 18 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 32 1 29 17 33 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 1 34 20 34 1 35 20 35 1 36 21 22 1 37 21 36 1 38 21 37 1 39 22 23 1 40 23 24 1 41 23 25 1 @MOLECULE ZINC00967566 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1573 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1178 3 C3 -1.4356 -0.5355 0.0183 C.3 1 <0> -0.1143 4 C4 -1.3957 -2.0682 0.0297 C.3 1 <0> -0.1181 5 C5 -0.5792 -2.5314 1.2406 C.3 1 <0> -0.1423 6 C6 -0.0982 -1.3027 2.0182 C.3 1 <0> 0.1167 7 O1 0.6932 -0.4784 1.1597 O.3 1 <0> -0.3640 8 C7 -1.3127 -0.5081 2.5073 C.3 1 <0> -0.1421 9 C8 -2.1287 -0.0464 1.2954 C.3 1 <0> -0.1186 10 C9 0.7429 -1.7513 3.2149 C.3 1 <0> -0.1383 11 C10 0.7162 -0.4984 -1.2576 C.3 1 <0> -0.1571 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0624 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0648 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0613 15 H4 -1.9747 -0.1760 -0.8581 H 1 <0> 0.0852 16 H5 -2.4104 -2.4596 0.1018 H 1 <0> 0.0673 17 H6 -0.9272 -2.4283 -0.8863 H 1 <0> 0.0692 18 H7 -1.2028 -3.1501 1.8859 H 1 <0> 0.0721 19 H8 0.2813 -3.1080 0.9012 H 1 <0> 0.0704 20 H9 -1.9309 -1.1418 3.1432 H 1 <0> 0.0721 21 H10 -0.9762 0.3608 3.0728 H 1 <0> 0.0704 22 H11 -2.1855 1.0420 1.2864 H 1 <0> 0.0692 23 H12 -3.1331 -0.4664 1.3498 H 1 <0> 0.0673 24 H13 1.6049 -2.3172 2.8616 H 1 <0> 0.0637 25 H14 1.0845 -0.8760 3.7674 H 1 <0> 0.0635 26 H15 0.1384 -2.3803 3.8685 H 1 <0> 0.0702 27 H16 1.7389 -0.1214 -1.2671 H 1 <0> 0.0624 28 H17 0.7306 -1.5883 -1.2630 H 1 <0> 0.0613 29 H18 0.1878 -0.1376 -2.1401 H 1 <0> 0.0649 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 1 6 2 3 1 7 2 11 1 8 3 9 1 9 3 4 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 8 1 19 6 10 1 20 8 9 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 11 29 1 @MOLECULE ZINC02039832 36 40 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0096 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2904 3 C2 0.6045 -0.6059 -1.0535 C.ar 1 <0> 0.2448 4 C3 1.1577 0.1566 -2.0586 C.ar 1 <0> -0.2508 5 C4 1.7897 -0.4520 -3.1472 C.ar 1 <0> 0.2279 6 C5 1.8577 -1.8378 -3.2117 C.ar 1 <0> -0.2286 7 C6 1.2999 -2.6276 -2.2234 C.ar 1 <0> 0.2661 8 C7 0.6605 -2.0128 -1.1265 C.ar 1 <0> -0.2225 9 C8 0.0852 -2.8035 -0.1112 C.2 1 <0> 0.1262 10 C9 0.1562 -4.1836 -0.2250 C.2 1 <0> -0.3354 11 C10 0.8306 -4.7733 -1.3810 C.2 1 <0> 0.5299 12 O2 0.9041 -5.9828 -1.4935 O.2 1 <0> -0.4177 13 O3 1.3699 -3.9740 -2.3196 O.3 1 <0> -0.2553 14 C11 -0.4452 -5.0325 0.8148 C.2 1 <0> 0.5416 15 O4 -0.5602 -6.2334 0.6647 O.2 1 <0> -0.4214 16 O5 -0.8660 -4.4168 1.9510 O.3 1 <0> -0.3542 17 C12 -1.5502 -3.1486 1.7331 C.3 1 <0> 0.0686 18 C13 -0.5865 -2.1619 1.0716 C.3 1 <0> -0.1392 19 C14 2.6104 -2.1947 -4.4786 C.3 1 <0> -0.0594 20 H1 1.9860 -2.6320 -5.2578 H 1 <0> 0.1333 21 C15 3.8365 -3.0111 -4.1097 C.2 1 <0> -0.2585 22 C16 4.8375 -2.1745 -3.9480 C.2 1 <0> 0.0443 23 O6 4.4989 -0.8800 -4.1382 O.3 1 <0> -0.3190 24 C17 3.2553 -0.8251 -4.8599 C.3 1 <0> 0.2298 25 H2 3.3649 -0.6706 -5.9333 H 1 <0> 0.1829 26 O7 2.3796 0.1205 -4.2301 O.3 1 <0> -0.2695 27 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0688 28 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.0685 29 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.1145 30 H6 1.1064 1.2340 -2.0032 H 1 <0> 0.1564 31 H7 -1.8836 -2.7459 2.6895 H 1 <0> 0.1275 32 H8 -2.4115 -3.3066 1.0840 H 1 <0> 0.0782 33 H9 0.1700 -1.8566 1.7945 H 1 <0> 0.1212 34 H10 -1.1404 -1.2838 0.7397 H 1 <0> 0.1354 35 H11 3.8784 -4.0847 -3.9999 H 1 <0> 0.1595 36 H12 5.8364 -2.4918 -3.6872 H 1 <0> 0.1868 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC02029390 38 42 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -2.4773 -2.7276 0.0402 C.3 1 <0> 0.0097 2 O1 -1.2076 -2.0723 0.0198 O.3 1 <0> -0.2904 3 C2 -1.2146 -0.7161 0.0215 C.ar 1 <0> 0.2487 4 C3 -2.4107 -0.0327 0.0426 C.ar 1 <0> -0.2575 5 C4 -2.4307 1.3649 0.0432 C.ar 1 <0> 0.2413 6 C5 -1.2313 2.0664 0.0191 C.ar 1 <0> -0.2419 7 C6 -0.0171 1.4066 0.0098 C.ar 1 <0> 0.2645 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2261 9 C8 1.2316 -0.6927 -0.0269 C.2 1 <0> 0.1269 10 C9 2.4054 0.0456 -0.0440 C.2 1 <0> -0.3362 11 C10 2.3331 1.5062 -0.0227 C.2 1 <0> 0.5303 12 O2 3.3543 2.1682 -0.0275 O.2 1 <0> -0.4171 13 O3 1.1337 2.1156 0.0026 O.3 1 <0> -0.2588 14 C11 3.7019 -0.6474 -0.0891 C.2 1 <0> 0.5414 15 O4 4.7379 -0.0416 -0.2828 O.2 1 <0> -0.4215 16 O5 3.6923 -1.9940 0.0946 O.3 1 <0> -0.3541 17 C12 2.6076 -2.6892 -0.5865 C.3 1 <0> 0.0685 18 C13 1.2680 -2.1960 -0.0363 C.3 1 <0> -0.1392 19 C14 -1.5770 3.5438 0.0073 C.3 1 <0> -0.0883 20 H1 -0.9518 4.1335 -0.6631 H 1 <0> 0.1296 21 C15 -1.6144 4.0819 1.4527 C.3 1 <0> -0.1478 22 C16 -3.0172 4.6908 1.6122 C.3 1 <0> 0.0462 23 O6 -3.7090 4.5299 0.3827 O.3 1 <0> -0.3410 24 C17 -3.0796 3.5067 -0.3964 C.3 1 <0> 0.2373 25 H2 -3.2308 3.6351 -1.4682 H 1 <0> 0.1596 26 O7 -3.4944 2.2128 0.0670 O.3 1 <0> -0.2987 27 H3 -3.0506 -2.4367 -0.8400 H 1 <0> 0.0688 28 H4 -2.3289 -3.8075 0.0365 H 1 <0> 0.1144 29 H5 -3.0209 -2.4387 0.9397 H 1 <0> 0.0688 30 H6 -3.3408 -0.5815 0.0585 H 1 <0> 0.1562 31 H7 2.6592 -2.4850 -1.6559 H 1 <0> 0.0781 32 H8 2.6990 -3.7619 -0.4160 H 1 <0> 0.1275 33 H9 1.1367 -2.5668 0.9803 H 1 <0> 0.1212 34 H10 0.4596 -2.5729 -0.6628 H 1 <0> 0.1352 35 H11 -1.4711 3.2684 2.1639 H 1 <0> 0.0837 36 H12 -0.8496 4.8459 1.5926 H 1 <0> 0.0947 37 H13 -3.5604 4.1649 2.3974 H 1 <0> 0.0679 38 H14 -2.9339 5.7476 1.8659 H 1 <0> 0.0982 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 1 35 21 35 1 36 21 36 1 37 22 23 1 38 22 37 1 39 22 38 1 40 23 24 1 41 24 25 1 42 24 26 1 @MOLECULE ZINC39644846 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1847 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0795 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1017 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0530 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.1047 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.0134 7 H3 1.2730 -2.3923 0.3363 H 1 <0> 0.1304 8 C5 1.4917 -2.5400 2.4540 C.2 1 <0> 0.3155 9 O1 0.9219 -3.2464 3.2506 O.2 1 <0> -0.4446 10 O2 -0.5778 -2.5354 1.2433 O.3 1 <0> -0.5208 11 O3 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5465 12 O4 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5396 13 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0737 14 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0669 15 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0586 16 H7 2.5236 -2.2659 2.6166 H 1 <0> 0.1067 17 H8 -1.0924 -2.2612 2.0148 H 1 <0> 0.3771 18 H9 2.5972 -0.2904 0.4599 H 1 <0> 0.3829 19 H10 -1.8531 -0.2245 0.7836 H 1 <0> 0.3724 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 @MOLECULE ZINC01530005 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1162 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1688 3 C3 0.0055 -0.6603 -1.1532 C.2 1 <0> -0.1041 4 C4 0.0229 -2.1319 -1.1577 C.2 1 <0> -0.1238 5 C5 -0.3470 -2.7993 -0.0701 C.2 1 <0> -0.1727 6 C6 -0.7853 -2.0541 1.1627 C.3 1 <0> 0.1400 7 H1 -1.8455 -1.8141 1.0829 H 1 <0> 0.0805 8 C7 0.0247 -0.7619 1.3030 C.3 1 <0> 0.1534 9 H2 -0.4114 -0.1452 2.0888 H 1 <0> 0.0703 10 O1 1.3758 -1.0777 1.6448 O.3 1 <0> -0.5414 11 O2 -0.5694 -2.8727 2.3140 O.3 1 <0> -0.5482 12 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0712 13 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0698 14 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0667 15 H6 -0.0047 -0.1156 -2.0858 H 1 <0> 0.1225 16 H7 0.3350 -2.6674 -2.0421 H 1 <0> 0.1225 17 H8 -0.3336 -3.8792 -0.0704 H 1 <0> 0.1230 18 H9 1.9449 -0.3037 1.7548 H 1 <0> 0.3760 19 H10 -1.0540 -3.7094 2.2981 H 1 <0> 0.3794 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 16 1 11 5 6 1 12 5 17 1 13 6 7 1 14 6 8 1 15 6 11 1 16 8 9 1 17 8 10 1 18 10 18 1 19 11 19 1 @MOLECULE ZINC01582457 29 28 0 0 0 SMALL USER_CHARGES 2-acetylamino-6-amino-hexanoic acid @ATOM 1 C1 -4.4802 1.0103 -4.4936 C.3 1 <0> -0.1700 2 C2 -3.1073 1.6296 -4.4399 C.2 1 <0> 0.5097 3 O1 -2.8989 2.6909 -4.9886 O.2 1 <0> -0.5469 4 N1 -2.1111 1.0040 -3.7820 N.am 1 <0> -0.7074 5 C3 -0.7766 1.6061 -3.7298 C.3 1 <0> 0.0994 6 H1 -0.8691 2.6910 -3.6795 H 1 <0> 0.0892 7 C4 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1079 8 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1171 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1527 10 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0054 11 C8 -0.0047 1.2246 -4.9667 C.2 1 <0> 0.4527 12 O2 -0.5168 0.5220 -5.8057 O.co2 1 <0> -0.6228 13 H2 -4.8659 0.8936 -3.4808 H 1 <0> 0.0781 14 H3 -5.1478 1.6556 -5.0645 H 1 <0> 0.0879 15 H4 -4.4197 0.0339 -4.9742 H 1 <0> 0.0866 16 H5 -2.2778 0.1552 -3.3432 H 1 <0> 0.3898 17 H6 0.9860 1.4765 -2.4981 H 1 <0> 0.0897 18 H7 -0.0218 0.0093 -2.4963 H 1 <0> 0.0644 19 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0710 20 H9 -0.7675 2.6825 -1.2255 H 1 <0> 0.0735 21 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0866 22 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0888 23 H12 -0.7436 2.6691 1.2728 H 1 <0> 0.1311 24 H13 -1.7514 1.2020 1.2746 H 1 <0> 0.1330 25 H14 -0.4722 1.4054 3.3021 H 1 <0> 0.4362 26 H15 0.0653 0.0872 2.4422 H 1 <0> 0.4358 27 N2 0.0040 1.1039 2.4535 N.4 1 <0> -0.6469 28 H16 0.9526 1.4968 2.4442 H 1 <0> 0.4391 29 O3 1.2518 1.6654 -5.1363 O.co2 1 <0> -0.7654 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 17 1 14 7 18 1 15 8 9 1 16 8 19 1 17 8 20 1 18 9 10 1 19 9 21 1 20 9 22 1 21 10 23 1 22 10 24 1 23 10 27 1 24 11 12 2 25 11 29 1 26 25 27 1 27 26 27 1 28 27 28 1 @MOLECULE ZINC00967595 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1236 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1241 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1638 4 C4 0.0337 -2.0957 -1.3127 C.3 1 <0> -0.0851 5 C5 -0.3638 -2.7815 -0.0038 C.3 1 <0> -0.1101 6 H1 -1.4254 -2.6228 0.1853 H 1 <0> 0.0727 7 C6 0.4602 -2.1678 1.1352 C.3 1 <0> -0.1124 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> -0.0851 9 C8 -0.0774 -4.2813 -0.1014 C.3 1 <0> 0.1309 10 C9 -0.7864 -4.8570 -1.3290 C.3 1 <0> -0.1818 11 C10 1.4305 -4.5052 -0.2316 C.3 1 <0> -0.1442 12 O1 -0.5562 -4.9353 1.0755 O.3 1 <0> -0.5589 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0655 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0609 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0614 16 H5 -0.0159 0.0050 -2.0358 H 1 <0> 0.1026 17 H6 -0.6644 -2.3844 -2.0984 H 1 <0> 0.0724 18 H7 1.0396 -2.4081 -1.5933 H 1 <0> 0.0770 19 H8 0.2862 -2.7259 2.0552 H 1 <0> 0.0726 20 H9 1.5193 -2.1987 0.8791 H 1 <0> 0.0663 21 H10 0.7207 -0.2104 1.9934 H 1 <0> 0.0719 22 H11 -0.9737 -0.6946 1.7614 H 1 <0> 0.0712 23 H12 -0.4211 -4.3582 -2.2267 H 1 <0> 0.0689 24 H13 -0.5824 -5.9255 -1.3985 H 1 <0> 0.0634 25 H14 -1.8606 -4.6975 -1.2362 H 1 <0> 0.0575 26 H15 1.9355 -4.0951 0.6429 H 1 <0> 0.0660 27 H16 1.6345 -5.5737 -0.3011 H 1 <0> 0.0614 28 H17 1.7957 -4.0064 -1.1293 H 1 <0> 0.0714 29 H18 -1.5068 -4.8352 1.2219 H 1 <0> 0.3747 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 21 1 19 8 22 1 20 9 10 1 21 9 11 1 22 9 12 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 @MOLECULE ZINC12494203 67 70 0 0 0 SMALL USER_CHARGES (4R)-4-[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid @ATOM 1 C1 -1.9678 0.9516 3.3521 C.3 1 <0> -0.1533 2 C2 -1.1929 0.4257 2.1422 C.3 1 <0> -0.0856 3 H1 -1.8286 -0.2489 1.5687 H 1 <0> 0.0695 4 C3 0.0496 -0.3280 2.6207 C.3 1 <0> -0.0932 5 C4 -0.3779 -1.5733 3.4000 C.3 1 <0> -0.1567 6 C5 0.8460 -2.3156 3.8714 C.2 1 <0> 0.4565 7 O1 1.9471 -1.8921 3.6107 O.co2 1 <0> -0.6428 8 C6 -0.7681 1.6004 1.2588 C.3 1 <0> -0.0701 9 H2 -0.1396 2.2900 1.8224 H 1 <0> 0.0680 10 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1212 11 C8 -0.7938 1.6151 -1.2257 C.3 1 <0> -0.1148 12 C9 -1.5223 2.8434 -0.6692 C.3 1 <0> -0.0821 13 H3 -0.8308 3.6792 -0.5625 H 1 <0> 0.0702 14 C10 -1.9964 2.3259 0.7159 C.3 1 <0> -0.0528 15 C11 -2.4798 3.5251 1.5074 C.3 1 <0> -0.1069 16 C12 -3.7077 4.0917 0.7748 C.3 1 <0> -0.1181 17 C13 -3.3724 4.4634 -0.6655 C.3 1 <0> -0.0711 18 H4 -2.6513 5.2806 -0.6487 H 1 <0> 0.0702 19 C14 -2.7619 3.2776 -1.4285 C.3 1 <0> -0.0725 20 H5 -3.4700 2.4506 -1.4809 H 1 <0> 0.0838 21 C15 -2.3897 3.7292 -2.8415 C.3 1 <0> -0.1472 22 C16 -3.6466 4.2082 -3.5710 C.3 1 <0> 0.1062 23 H6 -4.3668 3.3920 -3.6278 H 1 <0> 0.0548 24 C17 -4.2654 5.3814 -2.8082 C.3 1 <0> -0.0570 25 H7 -5.1615 5.7207 -3.3277 H 1 <0> 0.0807 26 C18 -4.6338 4.9321 -1.3923 C.3 1 <0> -0.0445 27 C19 -5.2544 6.1057 -0.6314 C.3 1 <0> -0.1030 28 C20 -4.2445 7.2526 -0.5536 C.3 1 <0> -0.1549 29 C21 -3.8728 7.7019 -1.9681 C.3 1 <0> 0.1047 30 H8 -3.1527 8.5182 -1.9126 H 1 <0> 0.0498 31 C22 -3.2553 6.5281 -2.7307 C.3 1 <0> -0.1049 32 O2 -5.0467 8.1481 -2.6501 O.3 1 <0> -0.5621 33 C23 -5.6403 3.7822 -1.4669 C.3 1 <0> -0.1497 34 O3 -3.2992 4.6293 -4.8916 O.3 1 <0> -0.5672 35 C24 -3.1444 1.3315 0.5311 C.3 1 <0> -0.1534 36 H9 -2.2705 0.1147 3.9815 H 1 <0> 0.0551 37 H10 -1.3321 1.6262 3.9255 H 1 <0> 0.0495 38 H11 -2.8530 1.4886 3.0112 H 1 <0> 0.0573 39 H12 0.6480 -0.6258 1.7597 H 1 <0> 0.0603 40 H13 0.6411 0.3201 3.2675 H 1 <0> 0.0561 41 H14 -0.9762 -1.2754 4.2611 H 1 <0> 0.0626 42 H15 -0.9693 -2.2214 2.7533 H 1 <0> 0.0587 43 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.0692 44 H17 1.0060 1.4735 0.0004 H 1 <0> 0.0602 45 H18 -0.1077 1.9019 -2.0226 H 1 <0> 0.0577 46 H19 -1.5073 0.8707 -1.5789 H 1 <0> 0.0640 47 H20 -1.6947 4.2798 1.5538 H 1 <0> 0.0583 48 H21 -2.7585 3.2177 2.5153 H 1 <0> 0.0686 49 H22 -4.0579 4.9802 1.3001 H 1 <0> 0.0587 50 H23 -4.4992 3.3423 0.7747 H 1 <0> 0.0682 51 H24 -1.6695 4.5454 -2.7842 H 1 <0> 0.0697 52 H25 -1.9497 2.8938 -3.3859 H 1 <0> 0.0631 53 H26 -5.5197 5.7860 0.3763 H 1 <0> 0.0658 54 H27 -6.1496 6.4444 -1.1529 H 1 <0> 0.0660 55 H28 -3.3490 6.9135 -0.0331 H 1 <0> 0.0752 56 H29 -4.6855 8.0888 -0.0109 H 1 <0> 0.0607 57 H30 -2.3593 6.1884 -2.2110 H 1 <0> 0.0780 58 H31 -2.9912 6.8484 -3.7385 H 1 <0> 0.0733 59 H32 -5.4915 8.8923 -2.2217 H 1 <0> 0.3720 60 H33 -5.1979 2.9467 -2.0093 H 1 <0> 0.0598 61 H34 -5.9023 3.4626 -0.4583 H 1 <0> 0.0597 62 H35 -6.5378 4.1181 -1.9862 H 1 <0> 0.0527 63 H36 -2.9016 3.9345 -5.4341 H 1 <0> 0.3745 64 H37 -2.8025 0.4896 -0.0709 H 1 <0> 0.0550 65 H38 -3.4735 0.9713 1.5058 H 1 <0> 0.0640 66 H39 -3.9750 1.8252 0.0268 H 1 <0> 0.0578 67 O4 0.7127 -3.4473 4.5808 O.co2 1 <0> -0.7811 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 51 1 43 21 52 1 44 22 23 1 45 22 24 1 46 22 34 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC00967597 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1164 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0749 3 C3 0.0057 -0.6883 -1.1997 C.ar 1 <0> -0.1273 4 C4 0.0244 -2.0706 -1.2107 C.ar 1 <0> -0.0968 5 C5 0.0391 -2.7719 -0.0203 C.ar 1 <0> -0.1061 6 C6 0.0355 -2.0879 1.1864 C.ar 1 <0> 0.1081 7 C7 0.0229 -0.7004 1.1947 C.ar 1 <0> -0.1447 8 O1 0.0500 -2.7755 2.3585 O.3 1 <0> -0.4960 9 C8 0.0585 -4.2788 -0.0330 C.3 1 <0> -0.0574 10 C9 -1.1875 -4.7988 -0.7527 C.3 1 <0> -0.1429 11 C10 1.3107 -4.7665 -0.7644 C.3 1 <0> -0.1446 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0722 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0686 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0673 15 H4 -0.0065 -0.1419 -2.1312 H 1 <0> 0.1245 16 H5 0.0272 -2.6027 -2.1505 H 1 <0> 0.1257 17 H6 0.0248 -0.1655 2.1329 H 1 <0> 0.1275 18 H7 0.9375 -2.9627 2.6938 H 1 <0> 0.3887 19 H8 0.0682 -4.6506 0.9915 H 1 <0> 0.0841 20 H9 -1.1971 -4.4269 -1.7772 H 1 <0> 0.0556 21 H10 -1.1735 -5.8887 -0.7618 H 1 <0> 0.0591 22 H11 -2.0796 -4.4513 -0.2316 H 1 <0> 0.0559 23 H12 2.1984 -4.3960 -0.2518 H 1 <0> 0.0537 24 H13 1.3248 -5.8564 -0.7736 H 1 <0> 0.0595 25 H14 1.3011 -4.3946 -1.7890 H 1 <0> 0.0564 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 15 1 9 4 5 ar 10 4 16 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 17 1 16 8 18 1 17 9 10 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE ZINC34194163 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1836 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0775 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1091 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0457 5 H2 1.7879 -0.2080 1.1895 H 1 <0> 0.1238 6 C4 0.6554 -2.0374 1.2986 C.3 1 <0> 0.0112 7 H3 1.1896 -2.4636 0.4495 H 1 <0> 0.1384 8 C5 1.2769 -2.5282 2.5808 C.2 1 <0> 0.3199 9 O1 0.6144 -3.1569 3.3709 O.2 1 <0> -0.4433 10 O2 -0.7151 -2.4389 1.2494 O.3 1 <0> -0.5201 11 O3 0.1431 0.0444 2.4141 O.3 1 <0> -0.5503 12 O4 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5387 13 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0673 14 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0664 15 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0653 16 H7 2.3147 -2.3177 2.7931 H 1 <0> 0.1023 17 H8 -1.2520 -2.0952 1.9765 H 1 <0> 0.3707 18 H9 -0.7898 -0.1845 2.5253 H 1 <0> 0.3727 19 H10 -1.8531 -0.2245 0.7836 H 1 <0> 0.3659 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 @MOLECULE ZINC02569829 29 30 0 0 0 SMALL USER_CHARGES 3-(2-aminoethyl)-5-sulfooxy-1H-indole @ATOM 1 C1 3.2845 2.3775 4.7765 C.ar 1 <0> -0.0821 2 C2 2.5575 1.2382 5.0417 C.ar 1 <0> -0.1103 3 C3 1.4861 0.8916 4.2258 C.ar 1 <0> 0.0887 4 C4 1.1578 1.7083 3.1287 C.ar 1 <0> -0.0870 5 C5 1.8974 2.8649 2.8736 C.ar 1 <0> -0.0917 6 C6 2.9579 3.1915 3.6954 C.ar 1 <0> 0.1162 7 O1 3.6859 4.3132 3.4479 O.3 1 <0> -0.7137 8 S1 4.8737 4.0887 2.5231 S.o2 1 <0> 2.7577 9 O2 5.6329 5.2899 2.5383 O.2 1 <0> -1.0478 10 O3 5.4315 2.8305 2.8765 O.2 1 <0> -1.0710 11 C7 0.0000 1.0800 2.4877 C.2 1 <0> -0.2023 12 C8 -0.2852 -0.0277 3.1904 C.2 1 <0> 0.0797 13 N1 0.5914 -0.1578 4.2326 N.pl3 1 <0> -0.5882 14 H1 0.5847 -0.8804 4.8797 H 1 <0> 0.4206 15 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0604 16 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0089 17 H2 4.1156 2.6420 5.4135 H 1 <0> 0.1415 18 H3 2.8192 0.6143 5.8835 H 1 <0> 0.1323 19 H4 1.6448 3.4974 2.0354 H 1 <0> 0.1360 20 H5 -1.0875 -0.7149 2.9657 H 1 <0> 0.1708 21 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0933 22 H7 -1.7514 1.2020 1.2746 H 1 <0> 0.0883 23 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1301 24 H9 1.0099 1.4631 0.0003 H 1 <0> 0.1431 25 H10 -0.8068 2.5779 -1.1674 H 1 <0> 0.4377 26 H11 -0.2694 1.2597 -2.0273 H 1 <0> 0.4386 27 O4 4.3234 3.9397 1.1119 O.3 1 <0> -1.0984 28 N2 -0.7456 1.5611 -1.1787 N.4 1 <0> -0.6460 29 H12 -1.6942 1.1683 -1.1693 H 1 <0> 0.4334 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 13 1 7 3 4 ar 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 8 9 2 15 8 10 2 16 8 27 1 17 11 12 2 18 11 15 1 19 12 13 1 20 12 20 1 21 13 14 1 22 15 16 1 23 15 21 1 24 15 22 1 25 16 23 1 26 16 24 1 27 16 28 1 28 25 28 1 29 26 28 1 30 28 29 1 @MOLECULE ZINC05973818 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3575 0.0095 C.2 1 <0> 0.0824 2 C2 1.2622 1.8291 -0.0002 C.2 1 <0> -0.0386 3 C3 2.1369 0.6458 -0.0149 C.2 1 <0> -0.2868 4 C4 1.2883 -0.4666 -0.0127 C.2 1 <0> 0.3595 5 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5365 6 H1 -0.7876 -0.5674 0.0068 H 1 <0> 0.4308 7 N2 1.8244 -1.6959 -0.0249 N.2 1 <0> -0.5912 8 C5 3.1263 -1.8706 -0.0386 C.2 1 <0> 0.6628 9 N3 3.9978 -0.8225 -0.0413 N.am 1 <0> -0.6598 10 H2 4.9536 -0.9876 -0.0519 H 1 <0> 0.4183 11 C6 3.5321 0.4471 -0.0293 C.2 1 <0> 0.5819 12 O1 4.2991 1.3949 -0.0319 O.2 1 <0> -0.5182 13 N4 3.6248 -3.1488 -0.0502 N.pl3 1 <0> -0.8182 14 C7 1.6723 3.2011 0.0033 C.1 1 <0> 0.2836 15 N5 1.9977 4.2895 0.0060 N.1 1 <0> -0.4151 16 H3 -0.9065 1.9689 0.0253 H 1 <0> 0.1970 17 H4 3.0184 -3.9059 -0.0481 H 1 <0> 0.4300 18 H5 4.5836 -3.2954 -0.0604 H 1 <0> 0.4180 @BOND 1 1 5 1 2 1 2 2 3 1 16 1 4 2 3 1 5 2 14 1 6 3 11 1 7 3 4 2 8 4 5 1 9 4 7 1 10 5 6 1 11 7 8 2 12 8 9 1 13 8 13 1 14 9 10 1 15 9 11 am 16 11 12 2 17 13 17 1 18 13 18 1 19 14 15 3 @MOLECULE ZINC12494207 40 39 0 0 0 SMALL USER_CHARGES [(2S)-4-hydroxy-2-(3-methylbutanoyloxy)-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 -6.4364 1.2719 1.3016 C.3 1 <0> -0.1528 2 C2 -5.9114 0.3461 2.4008 C.3 1 <0> -0.0883 3 C3 -7.0252 -0.6062 2.8407 C.3 1 <0> -0.1479 4 C4 -4.7299 -0.4643 1.8638 C.3 1 <0> -0.1069 5 C5 -3.5869 0.4647 1.5453 C.2 1 <0> 0.4693 6 O1 -3.7051 1.6530 1.7290 O.2 1 <0> -0.4683 7 O2 -2.4375 -0.0280 1.0576 O.3 1 <0> -0.3600 8 C6 -1.3406 0.9073 0.8835 C.3 1 <0> 0.0765 9 H1 -1.7058 1.9251 1.0208 H 1 <0> 0.1159 10 C7 -0.2506 0.6129 1.9159 C.3 1 <0> -0.1720 11 C8 -0.7772 0.9006 3.2983 C.2 1 <0> 0.4571 12 O3 -1.9278 1.2373 3.4486 O.co2 1 <0> -0.6227 13 C9 -0.7624 0.7587 -0.5252 C.3 1 <0> -0.0119 14 N1 -1.7559 1.2031 -1.5118 N.4 1 <0> -0.2698 15 C10 -2.1927 2.5674 -1.1864 C.3 1 <0> -0.0616 16 C11 -1.1555 1.1878 -2.8524 C.3 1 <0> -0.0431 17 C12 -2.9130 0.2986 -1.4831 C.3 1 <0> -0.0488 18 H2 -6.7623 0.6756 0.4494 H 1 <0> 0.0466 19 H3 -7.2781 1.8492 1.6842 H 1 <0> 0.0578 20 H4 -5.6429 1.9503 0.9883 H 1 <0> 0.0664 21 H5 -5.5855 0.9423 3.2531 H 1 <0> 0.0882 22 H6 -6.6511 -1.2658 3.6237 H 1 <0> 0.0591 23 H7 -7.8668 -0.0289 3.2232 H 1 <0> 0.0614 24 H8 -7.3510 -1.2025 1.9884 H 1 <0> 0.0543 25 H9 -5.0324 -0.9917 0.9591 H 1 <0> 0.0955 26 H10 -4.4126 -1.1862 2.6163 H 1 <0> 0.1081 27 H11 0.0400 -0.4355 1.8487 H 1 <0> 0.0853 28 H12 0.6164 1.2435 1.7189 H 1 <0> 0.0895 29 H13 -0.5123 -0.2866 -0.7069 H 1 <0> 0.1376 30 H14 0.1368 1.3682 -0.6151 H 1 <0> 0.1431 31 H15 -1.3341 3.2386 -1.2077 H 1 <0> 0.1232 32 H16 -2.9299 2.8972 -1.9185 H 1 <0> 0.1212 33 H17 -2.6382 2.5788 -0.1917 H 1 <0> 0.1323 34 H18 -0.8314 0.1755 -3.0938 H 1 <0> 0.1201 35 H19 -1.8927 1.5176 -3.5844 H 1 <0> 0.1192 36 H20 -0.2969 1.8590 -2.8737 H 1 <0> 0.1201 37 H21 -3.4708 0.4513 -0.5592 H 1 <0> 0.1185 38 H22 -3.5587 0.5075 -2.3361 H 1 <0> 0.1160 39 H23 -2.5681 -0.7342 -1.5328 H 1 <0> 0.1249 40 O4 0.0321 0.7827 4.3628 O.co2 1 <0> -0.7531 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 9 1 18 8 10 1 19 8 13 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 2 24 11 40 1 25 13 14 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 16 1 30 14 17 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 @MOLECULE ZINC03793840 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4688 -2.4118 -0.6240 C.3 1 <0> -0.1703 2 C2 -3.3787 -0.9075 -0.6186 C.2 1 <0> 0.5109 3 O1 -4.2684 -0.2485 -0.1236 O.2 1 <0> -0.5211 4 N1 -2.3093 -0.2945 -1.1637 N.am 1 <0> -0.7213 5 C3 -2.2217 1.1679 -1.1584 C.3 1 <0> 0.1332 6 H1 -2.6683 1.5572 -0.2435 H 1 <0> 0.1067 7 C4 -2.9687 1.7301 -2.3718 C.3 1 <0> 0.0968 8 H2 -2.5560 1.3027 -3.2856 H 1 <0> 0.0604 9 C5 -2.8042 3.2528 -2.3985 C.3 1 <0> -0.1441 10 C6 -1.3126 3.5968 -2.4239 C.3 1 <0> 0.2507 11 O2 -0.6723 3.0184 -1.2847 O.3 1 <0> -0.3596 12 C7 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0572 13 H3 -0.2959 1.1692 -2.1260 H 1 <0> 0.0788 14 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0996 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1047 16 C9 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0787 17 H5 1.4079 2.7053 0.0031 H 1 <0> 0.1239 18 C10 2.1627 1.1086 1.2367 C.3 1 <0> 0.0485 19 O3 3.4644 1.6958 1.2876 O.3 1 <0> -0.5625 20 O4 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5390 21 O5 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5514 22 C11 -1.1415 5.0937 -2.3906 C.2 1 <0> 0.4622 23 O6 -0.4581 5.6047 -1.5352 O.co2 1 <0> -0.6074 24 O7 -0.7235 3.0762 -3.6172 O.3 1 <0> -0.5625 25 O8 -4.3557 1.4007 -2.2740 O.3 1 <0> -0.5484 26 H6 -3.0095 -2.8066 0.2822 H 1 <0> 0.0885 27 H7 -4.5157 -2.7129 -0.6616 H 1 <0> 0.0896 28 H8 -2.9464 -2.8039 -1.4966 H 1 <0> 0.0750 29 H9 -1.5977 -0.8216 -1.5596 H 1 <0> 0.3925 30 H10 -3.2625 3.6843 -1.5087 H 1 <0> 0.0861 31 H11 -3.2863 3.6566 -3.2888 H 1 <0> 0.0922 32 H12 1.6044 1.3845 2.1313 H 1 <0> 0.0633 33 H13 2.2552 0.0237 1.1863 H 1 <0> 0.0432 34 H14 3.9914 1.4187 2.0496 H 1 <0> 0.3752 35 H15 2.1422 0.1915 -1.2503 H 1 <0> 0.3643 36 H16 -0.7322 2.5097 1.2555 H 1 <0> 0.3909 37 H17 0.2229 3.2567 -3.6997 H 1 <0> 0.3798 38 H18 -4.8914 1.7321 -3.0078 H 1 <0> 0.3713 39 O9 -1.7482 5.8592 -3.3112 O.co2 1 <0> -0.7368 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 29 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 25 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 22 1 20 10 24 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 20 1 30 18 19 1 31 18 32 1 32 18 33 1 33 19 34 1 34 20 35 1 35 21 36 1 36 22 23 2 37 22 39 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC12494956 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3141 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1940 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5258 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6885 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.4948 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6599 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4289 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5556 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5367 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2898 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1176 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> -0.1873 13 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0814 14 H3 6.3002 0.7833 0.9749 H 1 <0> 0.0873 15 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0876 16 H4 5.9431 3.1028 -0.9322 H 1 <0> 0.0982 17 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3321 18 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1420 19 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7614 20 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2907 21 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.1053 22 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1168 23 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0978 24 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.3455 25 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.1160 26 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.1403 27 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -1.1051 28 P3 8.6523 3.6451 -8.8879 P.3 1 <0> 2.2217 29 O11 10.2108 3.6731 -8.7299 O.2 1 <0> -1.1975 30 O12 8.2742 2.8769 -10.1999 O.3 1 <0> -1.2118 31 O13 8.1090 5.1124 -8.9669 O.3 1 <0> -1.2134 32 O14 6.6472 2.7789 1.4397 O.3 1 <0> -0.5483 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1689 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1790 35 H7 4.2680 2.6194 1.9952 H 1 <0> 0.0915 36 H8 4.1051 0.8618 1.6866 H 1 <0> 0.0908 37 H9 7.8078 1.3841 -1.0728 H 1 <0> 0.0732 38 H10 6.5681 0.1429 -1.3740 H 1 <0> 0.0589 39 H11 6.6849 2.6869 2.4016 H 1 <0> 0.3733 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 32 39 1 @MOLECULE ZINC04095531 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4459 3.3450 2.6063 C.3 1 <0> 0.0890 2 C2 -0.7356 2.9698 1.3041 C.3 1 <0> 0.0985 3 H1 0.2773 3.3722 1.3135 H 1 <0> 0.0879 4 C3 -1.5056 3.5529 0.1163 C.3 1 <0> 0.0951 5 H2 -2.5306 3.1825 0.1295 H 1 <0> 0.0737 6 C4 -0.8226 3.1227 -1.1856 C.3 1 <0> 0.0851 7 H3 0.1860 3.5345 -1.2216 H 1 <0> 0.0838 8 C5 -0.7536 1.5932 -1.2319 C.3 1 <0> 0.0628 9 H4 -1.7635 1.1833 -1.2459 H 1 <0> 0.0892 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2116 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1191 12 O1 -0.6820 1.5469 1.1834 O.3 1 <0> -0.3654 13 O2 1.3278 1.5807 -0.0021 O.3 1 <0> -0.3798 14 C7 2.1732 0.9894 0.9867 C.3 1 <0> 0.2116 15 H6 1.6799 1.0299 1.9579 H 1 <0> 0.1191 16 C8 3.4957 1.7576 1.0533 C.3 1 <0> 0.0628 17 H7 4.1249 1.3324 1.8352 H 1 <0> 0.0892 18 C9 4.2108 1.6457 -0.2966 C.3 1 <0> 0.0851 19 H8 3.6038 2.1150 -1.0708 H 1 <0> 0.0838 20 C10 4.4148 0.1652 -0.6327 C.3 1 <0> 0.0951 21 H9 5.0626 -0.2921 0.1151 H 1 <0> 0.0736 22 C11 3.0568 -0.5416 -0.6342 C.3 1 <0> 0.0984 23 H10 2.4236 -0.1107 -1.4098 H 1 <0> 0.0879 24 O3 2.4317 -0.3726 0.6400 O.3 1 <0> -0.3654 25 C12 3.2581 -2.0330 -0.9100 C.3 1 <0> 0.0890 26 O4 1.9852 -2.6718 -1.0269 O.3 1 <0> -0.5691 27 O5 5.0174 0.0471 -1.9230 O.3 1 <0> -0.5511 28 O6 5.4800 2.2980 -0.2208 O.3 1 <0> -0.5622 29 O7 3.2352 3.1325 1.3432 O.3 1 <0> -0.5481 30 O8 -0.0537 1.1821 -2.4080 O.3 1 <0> -0.5481 31 O9 -1.5762 3.6012 -2.3015 O.3 1 <0> -0.5622 32 O10 -1.5120 4.9792 0.2035 O.3 1 <0> -0.5511 33 O11 -0.6665 2.9014 3.7189 O.3 1 <0> -0.5691 34 H11 -1.5664 4.4272 2.6556 H 1 <0> 0.0755 35 H12 -2.4258 2.8686 2.6360 H 1 <0> 0.0549 36 H13 3.8145 -2.1589 -1.8388 H 1 <0> 0.0755 37 H14 3.8160 -2.4823 -0.0884 H 1 <0> 0.0549 38 H15 2.0363 -3.6214 -1.2024 H 1 <0> 0.3847 39 H16 5.8806 0.4771 -1.9949 H 1 <0> 0.3933 40 H17 5.4263 3.2389 -0.0043 H 1 <0> 0.3936 41 H18 2.7788 3.2777 2.1832 H 1 <0> 0.3881 42 H19 0.0320 0.2233 -2.4998 H 1 <0> 0.3882 43 H20 -1.2040 3.3589 -3.1605 H 1 <0> 0.3936 44 H21 -1.9801 5.4155 -0.5214 H 1 <0> 0.3933 45 H22 -1.0573 3.1060 4.5794 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 36 1 38 25 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC13521567 31 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[(1R,3R,5R,6R,8R)-3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]octan-8-yl]pyrimidin-2-one @ATOM 1 C1 -0.2252 4.3007 -5.0056 C.2 1 <0> -0.3244 2 C2 -0.2451 4.1590 -3.6591 C.2 1 <0> 0.2131 3 N1 0.2329 3.0106 -3.1027 N.am 1 <0> -0.5172 4 C3 0.7099 2.0241 -3.8838 C.2 1 <0> 0.6519 5 O1 1.1299 1.0011 -3.3689 O.2 1 <0> -0.5188 6 N2 0.7313 2.1465 -5.2099 N.2 1 <0> -0.5736 7 C4 0.2811 3.2483 -5.7957 C.2 1 <0> 0.4626 8 N3 0.3078 3.3633 -7.1663 N.pl3 1 <0> -0.7558 9 C5 0.2219 2.8466 -1.6469 C.3 1 <0> 0.2869 10 H1 -0.1183 3.7645 -1.1675 H 1 <0> 0.1219 11 C6 -0.6858 1.6708 -1.2517 C.3 1 <0> 0.0150 12 H2 -0.7093 0.9270 -2.0481 H 1 <0> 0.1280 13 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0146 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1283 15 C8 1.4052 1.6912 -0.0023 C.3 1 <0> 0.0973 16 H4 1.5495 2.3073 0.8853 H 1 <0> 0.1092 17 O2 1.5324 2.4979 -1.1772 O.3 1 <0> -0.3428 18 C9 2.4462 0.5703 -0.0290 C.3 1 <0> 0.0763 19 O3 3.7552 1.1332 0.0790 O.3 1 <0> -0.5644 20 O4 -0.7041 1.6193 1.1647 O.3 1 <0> -0.6506 21 P1 -2.2424 1.7438 0.6160 P.3 1 <0> 2.0758 22 O5 -2.9498 0.4503 0.7455 O.2 1 <0> -1.0370 23 O6 -2.0061 2.1258 -0.9478 O.3 1 <0> -0.6492 24 H5 -0.5957 5.2039 -5.4674 H 1 <0> 0.1583 25 H6 -0.6317 4.9493 -3.0326 H 1 <0> 0.1792 26 H7 1.2514 3.2886 -7.4887 H 1 <0> 0.3708 27 H8 -0.0221 4.1702 -7.5918 H 1 <0> 0.3778 28 H9 2.2721 -0.1074 0.8068 H 1 <0> 0.0669 29 H10 2.3636 0.0200 -0.9663 H 1 <0> 0.0663 30 H11 4.4670 0.4787 0.0687 H 1 <0> 0.3789 31 O7 -3.0394 2.9141 1.3823 O.3 1 <0> -1.0453 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 23 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 31 1 @MOLECULE ZINC01599725 26 27 0 0 0 SMALL USER_CHARGES (1R,5R)-1-isopropyl-4-methylene-bicyclo[3.1.0]hexane @ATOM 1 C1 0.6096 -2.7834 0.8177 C.3 1 <0> -0.1464 2 C2 1.7627 -1.7777 0.8165 C.3 1 <0> -0.0535 3 C3 2.5666 -1.9250 -0.4769 C.3 1 <0> -0.1460 4 C4 1.2009 -0.3576 0.9089 C.3 1 <0> -0.1314 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0883 6 C6 -0.0189 1.5448 0.0105 C.3 1 <0> -0.1032 7 C7 1.4623 1.9065 -0.0017 C.2 1 <0> -0.1161 8 C8 2.0392 2.8904 -0.6462 C.2 1 <0> -0.1849 9 C9 2.1219 0.8755 0.8968 C.3 1 <0> -0.1152 10 H1 3.1701 1.1548 0.7143 H 1 <0> 0.1267 11 C10 1.4038 0.4651 2.1834 C.3 1 <0> -0.1417 12 H2 0.0317 -2.6775 1.7476 H 1 <0> 0.0549 13 H3 1.0135 -3.8044 0.7513 H 1 <0> 0.0555 14 H4 -0.0453 -2.5913 -0.0450 H 1 <0> 0.0565 15 H5 2.4177 -1.9697 1.6791 H 1 <0> 0.0707 16 H6 3.3956 -1.2020 -0.4777 H 1 <0> 0.0549 17 H7 1.9117 -1.7329 -1.3396 H 1 <0> 0.0544 18 H8 2.9705 -2.9460 -0.5433 H 1 <0> 0.0546 19 H9 0.1708 -0.4136 -1.0049 H 1 <0> 0.0726 20 H10 -0.9171 -0.4362 0.4243 H 1 <0> 0.0698 21 H11 -0.5509 1.9092 -0.8807 H 1 <0> 0.0695 22 H12 -0.5338 1.8996 0.9155 H 1 <0> 0.0793 23 H13 3.1263 3.0380 -0.5657 H 1 <0> 0.1051 24 H14 1.4365 3.5689 -1.2678 H 1 <0> 0.1069 25 H15 0.4354 0.8629 2.5211 H 1 <0> 0.0922 26 H16 1.8312 -0.1753 2.9690 H 1 <0> 0.1033 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 9 1 12 4 11 1 13 4 5 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 2 21 7 9 1 22 8 23 1 23 8 24 1 24 9 10 1 25 9 11 1 26 11 25 1 27 11 26 1 @MOLECULE ZINC02570173 21 21 0 0 0 SMALL USER_CHARGES 4-oxo-4-(3-pyridyl)butanoic acid @ATOM 1 C1 -0.3133 1.2999 4.9647 C.ar 1 <0> -0.1881 2 C2 -0.8412 1.6665 3.7398 C.ar 1 <0> -0.0240 3 C3 -0.1978 1.2160 2.5777 C.ar 1 <0> -0.2149 4 C4 0.9502 0.4276 2.7051 C.ar 1 <0> 0.1500 5 N1 1.4144 0.1101 3.8950 N.ar 1 <0> -0.4924 6 C5 0.8261 0.5161 5.0045 C.ar 1 <0> 0.1186 7 C6 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3955 8 O1 -1.7143 2.2560 1.1498 O.2 1 <0> -0.4512 9 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1365 10 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1496 11 C9 -0.0473 1.1067 -2.4714 C.2 1 <0> 0.4600 12 O2 0.9454 0.4249 -2.3737 O.co2 1 <0> -0.6427 13 H1 -0.7839 1.6251 5.8808 H 1 <0> 0.1391 14 H2 -1.7274 2.2808 3.6798 H 1 <0> 0.1435 15 H3 1.4596 0.0762 1.8200 H 1 <0> 0.1720 16 H4 1.2415 0.2319 5.9601 H 1 <0> 0.1585 17 H5 0.0008 0.0859 0.0025 H 1 <0> 0.0919 18 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1015 19 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0701 20 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0704 21 O3 -0.5219 1.4312 -3.6843 O.co2 1 <0> -0.7716 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 6 16 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 2 21 11 21 1 @MOLECULE ZINC03872731 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1108 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1498 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5092 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5215 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7096 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1296 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1283 8 C5 -3.5501 -2.4119 -1.4141 C.3 1 <0> -0.1311 9 S1 -3.5261 -0.7446 -2.1282 S.3 1 <0> 0.1247 10 N2 -1.9806 -0.4829 -2.4487 N.2 1 <0> -0.3653 11 O2 -1.6320 0.5729 -2.9460 O.2 1 <0> 0.1071 12 C6 -3.0343 -3.7462 0.6114 C.2 1 <0> 0.5053 13 O3 -2.0021 -4.2593 0.9884 O.2 1 <0> -0.5496 14 N3 -4.1992 -4.4148 0.7230 N.am 1 <0> -0.6849 15 C7 -4.2185 -5.7614 1.2997 C.3 1 <0> 0.0485 16 C8 -5.6323 -6.2830 1.3104 C.2 1 <0> 0.4901 17 O4 -6.5397 -5.5939 0.8765 O.co2 1 <0> -0.6892 18 O5 -5.8688 -7.3942 1.7530 O.co2 1 <0> -0.6830 19 C9 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0481 20 H2 1.9535 1.6326 -0.8497 H 1 <0> 0.1360 21 C10 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4913 22 O6 1.3672 4.2462 0.8898 O.co2 1 <0> -0.6723 23 O7 1.4108 4.0849 -1.2153 O.co2 1 <0> -0.6326 24 N4 2.0906 1.6690 1.2464 N.4 1 <0> -0.6163 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1223 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0897 27 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1096 28 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0830 29 H7 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4128 30 H8 -2.9235 -3.0728 -2.0131 H 1 <0> 0.1073 31 H9 -4.5727 -2.7892 -1.4064 H 1 <0> 0.1441 32 H10 -5.0248 -4.0045 0.4215 H 1 <0> 0.4112 33 H11 -3.5920 -6.4222 0.7007 H 1 <0> 0.0702 34 H12 -3.8369 -5.7252 2.3201 H 1 <0> 0.0702 35 H13 2.1039 0.6630 1.3237 H 1 <0> 0.4113 36 H14 3.0372 2.0182 1.2392 H 1 <0> 0.4292 37 H15 1.5937 2.0603 2.0325 H 1 <0> 0.4331 @BOND 1 1 2 1 2 1 19 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 29 1 12 6 7 1 13 6 8 1 14 6 12 1 15 8 9 1 16 8 30 1 17 8 31 1 18 9 10 1 19 10 11 2 20 12 13 2 21 12 14 am 22 14 15 1 23 14 32 1 24 15 16 1 25 15 33 1 26 15 34 1 27 16 17 2 28 16 18 1 29 19 20 1 30 19 21 1 31 19 24 1 32 21 22 2 33 21 23 1 34 24 35 1 35 24 36 1 36 24 37 1 @MOLECULE ZINC03956731 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.3395 -2.7677 3.8608 C.ar 1 <0> -0.1492 2 C2 -2.8879 -2.1535 2.7498 C.ar 1 <0> -0.0272 3 C3 -2.8743 -0.7764 2.6433 C.ar 1 <0> -0.1883 4 C4 -2.3000 -0.0098 3.6472 C.ar 1 <0> 0.1946 5 C5 -1.7506 -0.6283 4.7606 C.ar 1 <0> -0.0786 6 C6 -1.7718 -2.0058 4.8650 C.ar 1 <0> -0.0265 7 N1 -1.1427 0.1868 5.8360 N.pl3 1 <0> 0.0366 8 O1 -0.6604 -0.3568 6.8135 O.2 1 <0> -0.1749 9 O2 -1.1247 1.4011 5.7436 O.3 1 <0> -0.1444 10 O3 -2.2809 1.3450 3.5423 O.3 1 <0> -0.3001 11 C7 -2.8648 1.9132 2.3683 C.3 1 <0> 0.2070 12 H1 -3.8900 1.5581 2.2639 H 1 <0> 0.1198 13 C8 -2.8626 3.4397 2.4846 C.3 1 <0> 0.0702 14 H2 -3.4037 3.7374 3.3827 H 1 <0> 0.0810 15 C9 -1.4158 3.9354 2.5706 C.3 1 <0> 0.0806 16 H3 -0.9489 3.5425 3.4738 H 1 <0> 0.0931 17 C10 -0.6456 3.4449 1.3407 C.3 1 <0> 0.0932 18 H4 0.3988 3.7463 1.4209 H 1 <0> 0.0741 19 C11 -0.7334 1.9182 1.2687 C.3 1 <0> 0.1038 20 H5 -0.2600 1.4849 2.1497 H 1 <0> 0.0816 21 O4 -2.1059 1.5230 1.2220 O.3 1 <0> -0.3493 22 C12 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0893 23 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5693 24 O6 -1.2185 4.0124 0.1610 O.3 1 <0> -0.5334 25 O7 -1.3994 5.3638 2.6066 O.3 1 <0> -0.5513 26 O8 -3.4946 4.0082 1.3359 O.3 1 <0> -0.5125 27 H6 -2.3544 -3.8444 3.9440 H 1 <0> 0.1497 28 H7 -3.3308 -2.7508 1.9666 H 1 <0> 0.1466 29 H8 -3.3067 -0.2970 1.7775 H 1 <0> 0.1566 30 H9 -1.3441 -2.4878 5.7317 H 1 <0> 0.1596 31 H10 1.0053 1.8021 0.0021 H 1 <0> 0.0638 32 H11 -0.5445 1.7859 -0.8732 H 1 <0> 0.0702 33 H12 0.4417 -0.3872 -0.7693 H 1 <0> 0.3839 34 H13 -1.1968 4.9789 0.1390 H 1 <0> 0.3859 35 H14 -1.8698 5.7437 3.3613 H 1 <0> 0.3873 36 H15 -4.4153 3.7368 1.2188 H 1 <0> 0.3763 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC03872713 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0826 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4872 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6705 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6708 5 N1 1.3598 2.0112 -0.0001 N.4 1 <0> -0.4491 6 C3 1.3399 3.4801 0.0080 C.3 1 <0> -0.5986 7 P1 3.0501 4.1111 -0.0050 P.3 1 <0> 2.1308 8 O3 3.8448 3.4905 1.1941 O.2 1 <0> -1.1410 9 O4 3.7433 3.7134 -1.3525 O.3 1 <0> -1.1411 10 O5 3.0321 5.6716 0.1323 O.3 1 <0> -1.1394 11 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1089 12 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1090 13 H3 1.8478 1.6770 0.8173 H 1 <0> 0.4268 14 H4 0.8127 3.8412 -0.8751 H 1 <0> 0.1027 15 H5 0.8297 3.8316 0.9047 H 1 <0> 0.1027 16 H6 1.8321 1.6858 -0.8303 H 1 <0> 0.4250 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 13 1 9 5 16 1 10 6 7 1 11 6 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 7 10 1 @MOLECULE ZINC03872686 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1264 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1204 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1174 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1519 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.1149 7 H1 -2.2409 -4.4737 -0.8424 H 1 <0> 0.1022 8 C7 -4.2583 -4.6517 -0.1080 C.3 1 <0> -0.2078 9 C8 -4.2301 -6.1527 -0.2398 C.2 1 <0> 0.3522 10 O1 -3.1744 -6.7389 -0.2417 O.2 1 <0> -0.4319 11 C9 -5.5194 -6.9221 -0.3694 C.3 1 <0> -0.1655 12 C10 -5.2121 -8.4162 -0.4874 C.3 1 <0> -0.0730 13 C11 -6.5014 -9.1856 -0.6169 C.ar 1 <0> -0.0511 14 C12 -7.1511 -9.6386 0.5163 C.ar 1 <0> -0.1379 15 C13 -8.3341 -10.3448 0.4028 C.ar 1 <0> -0.1026 16 C14 -8.8714 -10.5996 -0.8487 C.ar 1 <0> 0.0698 17 C15 -8.2177 -10.1433 -1.9893 C.ar 1 <0> 0.1061 18 C16 -7.0348 -9.4319 -1.8682 C.ar 1 <0> -0.1927 19 O2 -8.7412 -10.3909 -3.2198 O.3 1 <0> -0.3077 20 C17 -8.0159 -9.8923 -4.3456 C.3 1 <0> 0.0244 21 O3 -10.0349 -11.2946 -0.9622 O.3 1 <0> -0.4866 22 O4 -2.2398 -4.5980 1.2199 O.3 1 <0> -0.5481 23 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0539 24 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0530 25 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 26 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0607 27 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0613 28 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0601 29 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0597 30 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0615 31 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0694 32 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0664 33 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0716 34 H13 -4.8203 -4.3759 0.7843 H 1 <0> 0.1009 35 H14 -4.7362 -4.2187 -0.9867 H 1 <0> 0.1059 36 H15 -6.1372 -6.7466 0.5113 H 1 <0> 0.0997 37 H16 -6.0531 -6.5895 -1.2597 H 1 <0> 0.0977 38 H17 -4.5943 -8.5916 -1.3681 H 1 <0> 0.0789 39 H18 -4.6784 -8.7488 0.4030 H 1 <0> 0.0828 40 H19 -6.7333 -9.4406 1.4923 H 1 <0> 0.1294 41 H20 -8.8393 -10.6981 1.2895 H 1 <0> 0.1372 42 H21 -6.5275 -9.0734 -2.7516 H 1 <0> 0.1322 43 H22 -8.5412 -10.1583 -5.2629 H 1 <0> 0.1025 44 H23 -7.9353 -8.8077 -4.2745 H 1 <0> 0.0554 45 H24 -7.0181 -10.3308 -4.3582 H 1 <0> 0.0566 46 H25 -10.8269 -10.7398 -0.9533 H 1 <0> 0.3866 47 H26 -2.7104 -4.3234 2.0187 H 1 <0> 0.3688 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 22 1 20 8 9 1 21 8 34 1 22 8 35 1 23 9 10 2 24 9 11 1 25 11 12 1 26 11 36 1 27 11 37 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 18 ar 32 13 14 ar 33 14 15 ar 34 14 40 1 35 15 16 ar 36 15 41 1 37 16 17 ar 38 16 21 1 39 17 18 ar 40 17 19 1 41 18 42 1 42 19 20 1 43 20 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 22 47 1 @MOLECULE ZINC13519459 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0882 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2730 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1881 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5250 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7038 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5528 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6587 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4247 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5593 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5255 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3017 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1099 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1873 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0775 15 H3 -4.3334 -3.7773 -2.4560 H 1 <0> 0.0909 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0873 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1024 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3446 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1365 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7591 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2895 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.1033 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1175 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0973 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.3456 26 O8 -7.7260 3.5827 -1.2386 O.2 1 <0> -1.1157 27 O9 -9.7969 2.5707 -0.2126 O.3 1 <0> -1.1406 28 O10 -7.9428 3.4822 1.3266 O.3 1 <0> -1.1047 29 P3 -8.0683 5.0040 1.8370 P.3 1 <0> 2.2212 30 O11 -7.6281 5.9772 0.6910 O.2 1 <0> -1.1971 31 O12 -9.5548 5.3012 2.2324 O.3 1 <0> -1.2119 32 O13 -7.1441 5.2143 3.0845 O.3 1 <0> -1.2129 33 O14 -4.4235 -5.1300 -0.8812 O.3 1 <0> -0.5519 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0739 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0790 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0778 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1981 38 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0917 39 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1026 40 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0609 41 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0688 42 H13 -4.0363 -5.8900 -1.3369 H 1 <0> 0.3758 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 33 42 1 @MOLECULE ZINC04534328 49 52 0 0 0 SMALL USER_CHARGES 2-(6-benzylaminopurin-9-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -12.5988 -3.2172 -1.9997 C.ar 1 <0> -0.1140 2 C2 -12.4199 -2.1131 -1.1874 C.ar 1 <0> -0.1208 3 C3 -11.5795 -1.0905 -1.5861 C.ar 1 <0> -0.1093 4 C4 -10.9180 -1.1721 -2.7972 C.ar 1 <0> -0.0930 5 C5 -11.1009 -2.2738 -3.6119 C.ar 1 <0> -0.0924 6 C6 -11.9369 -3.2989 -3.2105 C.ar 1 <0> -0.1213 7 C7 -10.0021 -0.0571 -3.2321 C.3 1 <0> 0.1167 8 N1 -8.6444 -0.3247 -2.7511 N.pl3 1 <0> -0.5934 9 C8 -7.6234 0.5668 -3.0299 C.ar 1 <0> 0.4339 10 C9 -6.3150 0.3262 -2.5766 C.ar 1 <0> -0.0586 11 C10 -5.3218 1.2707 -2.8855 C.ar 1 <0> 0.2899 12 N2 -5.6498 2.3430 -3.5993 N.ar 1 <0> -0.5417 13 C11 -6.8891 2.5271 -4.0026 C.ar 1 <0> 0.3433 14 N3 -7.8573 1.6705 -3.7321 N.ar 1 <0> -0.5704 15 N4 -4.1602 0.7921 -2.3343 N.pl3 1 <0> -0.4616 16 C12 -4.4566 -0.3856 -1.7151 C.2 1 <0> 0.3045 17 N5 -5.7213 -0.6571 -1.8584 N.2 1 <0> -0.4637 18 C13 -2.8439 1.4324 -2.3948 C.3 1 <0> 0.3370 19 H1 -2.9644 2.5151 -2.3597 H 1 <0> 0.1058 20 C14 -2.1439 1.0385 -3.6981 C.3 1 <0> 0.0851 21 H2 -2.7224 1.4019 -4.5475 H 1 <0> 0.0767 22 C15 -0.7455 1.6630 -3.7264 C.3 1 <0> 0.0396 23 H3 -0.8313 2.7496 -3.7220 H 1 <0> 0.0776 24 C16 0.0313 1.2053 -2.4881 C.3 1 <0> 0.0507 25 H4 1.0085 1.6878 -2.4710 H 1 <0> 0.0748 26 C17 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1137 27 H5 -0.8457 2.6775 -1.1811 H 1 <0> 0.0859 28 O1 -2.0540 1.0045 -1.2834 O.3 1 <0> -0.3509 29 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0895 30 O2 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5684 31 O3 0.1998 -0.2132 -2.5275 O.3 1 <0> -0.5273 32 O4 -0.0573 1.2409 -4.9055 O.3 1 <0> -0.5545 33 O5 -2.0330 -0.3844 -3.7695 O.3 1 <0> -0.5271 34 H6 -13.2553 -4.0161 -1.6881 H 1 <0> 0.1226 35 H7 -12.9370 -2.0492 -0.2414 H 1 <0> 0.1232 36 H8 -11.4400 -0.2278 -0.9516 H 1 <0> 0.1206 37 H9 -10.5875 -2.3354 -4.5600 H 1 <0> 0.1235 38 H10 -12.0764 -4.1617 -3.8450 H 1 <0> 0.1236 39 H11 -10.3555 0.8865 -2.8162 H 1 <0> 0.0633 40 H12 -9.9965 0.0049 -4.3203 H 1 <0> 0.0942 41 H13 -8.6496 -0.3815 -1.7527 H 1 <0> 0.3674 42 H14 -7.1229 3.4116 -4.5764 H 1 <0> 0.2052 43 H15 -3.7466 -1.0025 -1.1842 H 1 <0> 0.2250 44 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.0712 45 H17 1.0099 1.4631 0.0003 H 1 <0> 0.0657 46 H18 -0.2663 1.2624 2.0094 H 1 <0> 0.3860 47 H19 0.6892 -0.5299 -3.2990 H 1 <0> 0.3794 48 H20 0.8394 1.5941 -4.9852 H 1 <0> 0.3887 49 H21 -1.5940 -0.7050 -4.5692 H 1 <0> 0.3842 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 37 1 12 6 38 1 13 7 8 1 14 7 39 1 15 7 40 1 16 8 9 1 17 8 41 1 18 9 14 ar 19 9 10 ar 20 10 17 1 21 10 11 ar 22 11 12 ar 23 11 15 1 24 12 13 ar 25 13 14 ar 26 13 42 1 27 15 16 1 28 15 18 1 29 16 17 2 30 16 43 1 31 18 19 1 32 18 28 1 33 18 20 1 34 20 21 1 35 20 22 1 36 20 33 1 37 22 23 1 38 22 24 1 39 22 32 1 40 24 25 1 41 24 26 1 42 24 31 1 43 26 27 1 44 26 28 1 45 26 29 1 46 29 30 1 47 29 44 1 48 29 45 1 49 30 46 1 50 31 47 1 51 32 48 1 52 33 49 1 @MOLECULE ZINC04534329 49 52 0 0 0 SMALL USER_CHARGES 2-(6-benzylaminopurin-9-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -7.7701 4.8442 0.0902 C.ar 1 <0> -0.1139 2 C2 -7.0530 5.0441 1.2550 C.ar 1 <0> -0.1205 3 C3 -5.6938 5.2889 1.1965 C.ar 1 <0> -0.1094 4 C4 -5.0517 5.3344 -0.0269 C.ar 1 <0> -0.0928 5 C5 -5.7699 5.1401 -1.1920 C.ar 1 <0> -0.0928 6 C6 -7.1281 4.8896 -1.1331 C.ar 1 <0> -0.1214 7 C7 -3.5700 5.6017 -0.0907 C.3 1 <0> 0.1166 8 N1 -2.8417 4.3320 -0.0315 N.pl3 1 <0> -0.5944 9 C8 -1.4585 4.3250 -0.0745 C.ar 1 <0> 0.4332 10 C9 -0.7434 3.1163 -0.0193 C.ar 1 <0> -0.0750 11 C10 0.6595 3.1729 -0.0680 C.ar 1 <0> 0.3040 12 N2 1.2554 4.3572 -0.1632 N.ar 1 <0> -0.5051 13 C11 0.5445 5.4639 -0.2115 C.ar 1 <0> 0.3486 14 N3 -0.7755 5.4610 -0.1694 N.ar 1 <0> -0.5704 15 N4 1.0931 1.8731 0.0017 N.pl3 1 <0> -0.4989 16 C12 -0.0109 1.0781 0.0882 C.2 1 <0> 0.2466 17 N5 -1.0875 1.8091 0.0701 N.2 1 <0> -0.4434 18 C13 2.4869 1.4222 -0.0148 C.3 1 <0> 0.3205 19 H1 2.8978 1.4745 0.9934 H 1 <0> 0.1436 20 C14 2.5502 -0.0224 -0.5176 C.3 1 <0> 0.0909 21 H2 1.9336 -0.6570 0.1190 H 1 <0> 0.0803 22 C15 2.0268 -0.0776 -1.9561 C.3 1 <0> 0.0328 23 H3 0.9798 0.2249 -1.9750 H 1 <0> 0.0741 24 C16 2.8517 0.8770 -2.8248 C.3 1 <0> 0.0519 25 H4 2.4513 0.8848 -3.8386 H 1 <0> 0.0686 26 C17 2.7767 2.2869 -2.2329 C.3 1 <0> 0.1046 27 H5 1.7435 2.6337 -2.2497 H 1 <0> 0.0737 28 O1 3.2492 2.2619 -0.8843 O.3 1 <0> -0.3118 29 C18 3.6466 3.2348 -3.0610 C.3 1 <0> 0.0931 30 O2 3.4858 4.5709 -2.5804 O.3 1 <0> -0.5530 31 O3 4.2127 0.4423 -2.8522 O.3 1 <0> -0.5265 32 O4 2.1506 -1.4094 -2.4591 O.3 1 <0> -0.5550 33 O5 3.9030 -0.4814 -0.4824 O.3 1 <0> -0.5228 34 H6 -8.8319 4.6522 0.1360 H 1 <0> 0.1227 35 H7 -7.5547 5.0086 2.2108 H 1 <0> 0.1234 36 H8 -5.1336 5.4451 2.1065 H 1 <0> 0.1206 37 H9 -5.2690 5.1800 -2.1480 H 1 <0> 0.1231 38 H10 -7.6882 4.7331 -2.0431 H 1 <0> 0.1235 39 H11 -3.2772 6.2282 0.7518 H 1 <0> 0.0636 40 H12 -3.3330 6.1134 -1.0235 H 1 <0> 0.0942 41 H13 -3.0592 3.8626 0.8243 H 1 <0> 0.3663 42 H14 1.0600 6.4098 -0.2889 H 1 <0> 0.2045 43 H15 0.0054 0.0004 0.1570 H 1 <0> 0.2222 44 H16 4.6921 2.9399 -2.9716 H 1 <0> 0.0671 45 H17 3.3434 3.1859 -4.1068 H 1 <0> 0.0557 46 H18 4.0094 5.2272 -3.0602 H 1 <0> 0.3791 47 H19 4.3343 -0.4471 -3.2117 H 1 <0> 0.3777 48 H20 1.8371 -1.5174 -3.3675 H 1 <0> 0.3893 49 H21 4.0176 -1.3916 -0.7883 H 1 <0> 0.3908 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 37 1 12 6 38 1 13 7 8 1 14 7 39 1 15 7 40 1 16 8 9 1 17 8 41 1 18 9 14 ar 19 9 10 ar 20 10 17 1 21 10 11 ar 22 11 12 ar 23 11 15 1 24 12 13 ar 25 13 14 ar 26 13 42 1 27 15 16 1 28 15 18 1 29 16 17 2 30 16 43 1 31 18 19 1 32 18 28 1 33 18 20 1 34 20 21 1 35 20 22 1 36 20 33 1 37 22 23 1 38 22 24 1 39 22 32 1 40 24 25 1 41 24 26 1 42 24 31 1 43 26 27 1 44 26 28 1 45 26 29 1 46 29 30 1 47 29 44 1 48 29 45 1 49 30 46 1 50 31 47 1 51 32 48 1 52 33 49 1 @MOLECULE ZINC04534330 49 52 0 0 0 SMALL USER_CHARGES 2-(6-benzylaminopurin-9-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 5.2230 -4.6306 -10.7394 C.ar 1 <0> -0.1143 2 C2 6.0901 -4.2446 -9.7344 C.ar 1 <0> -0.1208 3 C3 5.7803 -4.5114 -8.4139 C.ar 1 <0> -0.1095 4 C4 4.6035 -5.1646 -8.0984 C.ar 1 <0> -0.0923 5 C5 3.7392 -5.5557 -9.1038 C.ar 1 <0> -0.0926 6 C6 4.0463 -5.2838 -10.4239 C.ar 1 <0> -0.1214 7 C7 4.2659 -5.4558 -6.6589 C.3 1 <0> 0.1167 8 N1 3.5070 -4.3348 -6.0989 N.pl3 1 <0> -0.5940 9 C8 3.0833 -4.3753 -4.7821 C.ar 1 <0> 0.4326 10 C9 2.3546 -3.3088 -4.2281 C.ar 1 <0> -0.0673 11 C10 1.9525 -3.4069 -2.8855 C.ar 1 <0> 0.3115 12 N2 2.2725 -4.4955 -2.1932 N.ar 1 <0> -0.5224 13 C11 2.9563 -5.4703 -2.7541 C.ar 1 <0> 0.3418 14 N3 3.3563 -5.4232 -4.0119 N.ar 1 <0> -0.5712 15 N4 1.2708 -2.2488 -2.6093 N.pl3 1 <0> -0.4655 16 C12 1.2645 -1.4971 -3.7464 C.2 1 <0> 0.2785 17 N5 1.9059 -2.1182 -4.6933 N.2 1 <0> -0.4570 18 C13 0.6568 -1.8888 -1.3288 C.3 1 <0> 0.3370 19 H1 1.2673 -2.2736 -0.5119 H 1 <0> 0.1020 20 C14 -0.7465 -2.4952 -1.2471 C.3 1 <0> 0.0838 21 H2 -1.3453 -2.1424 -2.0868 H 1 <0> 0.0832 22 C15 -1.4046 -2.0648 0.0675 C.3 1 <0> 0.0426 23 H3 -0.8332 -2.4596 0.9076 H 1 <0> 0.0813 24 C16 -1.4275 -0.5348 0.1372 C.3 1 <0> 0.0455 25 H4 -1.8440 -0.2200 1.0940 H 1 <0> 0.0824 26 C17 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1109 27 H5 0.6040 -0.3640 0.8364 H 1 <0> 0.0912 28 O1 0.5662 -0.4663 -1.2269 O.3 1 <0> -0.3535 29 C18 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0890 30 O2 1.3220 2.0204 0.0003 O.3 1 <0> -0.5674 31 O3 -2.2305 -0.0203 -0.9270 O.3 1 <0> -0.5430 32 O4 -2.7412 -2.5676 0.1200 O.3 1 <0> -0.5546 33 O5 -0.6541 -3.9206 -1.2906 O.3 1 <0> -0.5385 34 H6 5.4648 -4.4215 -11.7710 H 1 <0> 0.1224 35 H7 7.0095 -3.7342 -9.9808 H 1 <0> 0.1231 36 H8 6.4577 -4.2098 -7.6287 H 1 <0> 0.1206 37 H9 2.8219 -6.0699 -8.8577 H 1 <0> 0.1235 38 H10 3.3687 -5.5851 -11.2091 H 1 <0> 0.1234 39 H11 5.1859 -5.5919 -6.0903 H 1 <0> 0.0630 40 H12 3.6665 -6.3645 -6.6030 H 1 <0> 0.0942 41 H13 4.0570 -3.5012 -6.1502 H 1 <0> 0.3664 42 H14 3.1998 -6.3411 -2.1634 H 1 <0> 0.2039 43 H15 0.7985 -0.5280 -3.8460 H 1 <0> 0.2248 44 H16 -0.5459 1.8868 -0.8726 H 1 <0> 0.0709 45 H17 -0.5289 1.8773 0.9072 H 1 <0> 0.0678 46 H18 1.3852 2.9853 0.0049 H 1 <0> 0.3869 47 H19 -3.1508 -0.3164 -0.9039 H 1 <0> 0.3862 48 H20 -3.2185 -2.3322 0.9274 H 1 <0> 0.3886 49 H21 -1.5080 -4.3718 -1.2430 H 1 <0> 0.3900 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 37 1 12 6 38 1 13 7 8 1 14 7 39 1 15 7 40 1 16 8 9 1 17 8 41 1 18 9 14 ar 19 9 10 ar 20 10 17 1 21 10 11 ar 22 11 12 ar 23 11 15 1 24 12 13 ar 25 13 14 ar 26 13 42 1 27 15 16 1 28 15 18 1 29 16 17 2 30 16 43 1 31 18 19 1 32 18 28 1 33 18 20 1 34 20 21 1 35 20 22 1 36 20 33 1 37 22 23 1 38 22 24 1 39 22 32 1 40 24 25 1 41 24 26 1 42 24 31 1 43 26 27 1 44 26 28 1 45 26 29 1 46 29 30 1 47 29 44 1 48 29 45 1 49 30 46 1 50 31 47 1 51 32 48 1 52 33 49 1 @MOLECULE ZINC02242694 33 32 0 0 0 SMALL USER_CHARGES 2-(4-amino-4-carboxy-butanoyl)aminopentanedioic acid @ATOM 1 C1 2.5551 4.1869 0.0001 C.3 1 <0> -0.1090 2 C2 1.1197 3.6573 0.0110 C.3 1 <0> -0.1505 3 C3 1.1401 2.1505 0.0027 C.2 1 <0> 0.5101 4 O1 2.1985 1.5584 -0.0106 O.2 1 <0> -0.5460 5 N1 -0.0178 1.4608 0.0101 N.am 1 <0> -0.6890 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0990 7 H1 0.8543 -0.3591 0.5815 H 1 <0> 0.0864 8 C5 -1.2924 -0.5351 0.6212 C.3 1 <0> -0.0860 9 C6 -1.3512 -0.1392 2.0979 C.3 1 <0> -0.1526 10 C7 -2.6262 -0.6622 2.7078 C.2 1 <0> 0.4605 11 O2 -3.4076 -1.2875 2.0308 O.co2 1 <0> -0.6388 12 C8 0.1192 -0.4971 -1.4172 C.2 1 <0> 0.4658 13 O3 0.1798 0.2940 -2.3285 O.co2 1 <0> -0.6458 14 C9 2.5343 5.7167 0.0086 C.3 1 <0> -0.0154 15 H2 1.9481 6.0675 0.8579 H 1 <0> 0.1386 16 C10 3.9439 6.2376 0.1217 C.2 1 <0> 0.4596 17 O4 4.5263 6.6237 -0.8640 O.co2 1 <0> -0.6242 18 H3 3.0822 3.8258 0.8832 H 1 <0> 0.1182 19 H4 3.0652 3.8354 -0.8966 H 1 <0> 0.0906 20 H5 0.5925 4.0184 -0.8721 H 1 <0> 0.0792 21 H6 0.6095 4.0088 0.9078 H 1 <0> 0.0995 22 H7 -0.8643 1.9343 0.0167 H 1 <0> 0.3915 23 H8 -2.1475 -0.1091 0.0965 H 1 <0> 0.0568 24 H9 -1.3174 -1.6214 0.5350 H 1 <0> 0.0847 25 H10 -0.4960 -0.5652 2.6226 H 1 <0> 0.0612 26 H11 -1.3261 0.9471 2.1841 H 1 <0> 0.0568 27 H12 2.4561 5.8931 -2.0411 H 1 <0> 0.4351 28 H13 0.9641 5.9229 -1.3069 H 1 <0> 0.4210 29 O5 -2.8937 -0.4335 4.0031 O.co2 1 <0> -0.7895 30 O6 0.1561 -1.8150 -1.6690 O.co2 1 <0> -0.7656 31 O7 4.5524 6.2727 1.3176 O.co2 1 <0> -0.7067 32 N2 1.9327 6.2301 -1.2348 N.4 1 <0> -0.6260 33 H14 1.9587 7.2564 -1.2236 H 1 <0> 0.4302 @BOND 1 1 2 1 2 1 14 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 22 1 12 6 7 1 13 6 8 1 14 6 12 1 15 8 9 1 16 8 23 1 17 8 24 1 18 9 10 1 19 9 25 1 20 9 26 1 21 10 11 2 22 10 29 1 23 12 13 2 24 12 30 1 25 14 15 1 26 14 16 1 27 14 32 1 28 16 17 2 29 16 31 1 30 27 32 1 31 28 32 1 32 32 33 1 @MOLECULE ZINC04534331 49 52 0 0 0 SMALL USER_CHARGES 2-(6-benzylaminopurin-9-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 8.1247 1.0951 -8.7983 C.ar 1 <0> -0.1143 2 C2 6.8036 0.6892 -8.7714 C.ar 1 <0> -0.1205 3 C3 5.8582 1.4559 -8.1162 C.ar 1 <0> -0.1094 4 C4 6.2339 2.6285 -7.4879 C.ar 1 <0> -0.0921 5 C5 7.5542 3.0370 -7.5193 C.ar 1 <0> -0.0929 6 C6 8.5006 2.2674 -8.1696 C.ar 1 <0> -0.1215 7 C7 5.2032 3.4645 -6.7739 C.3 1 <0> 0.1167 8 N1 5.1080 3.0343 -5.3768 N.pl3 1 <0> -0.5948 9 C8 4.2212 3.6607 -4.5188 C.ar 1 <0> 0.4295 10 C9 4.1165 3.2611 -3.1754 C.ar 1 <0> -0.0722 11 C10 3.1986 3.9351 -2.3526 C.ar 1 <0> 0.2959 12 N2 2.4679 4.9177 -2.8695 N.ar 1 <0> -0.5098 13 C11 2.5995 5.2577 -4.1342 C.ar 1 <0> 0.3431 14 N3 3.4487 4.6541 -4.9459 N.ar 1 <0> -0.5706 15 N4 3.3021 3.3530 -1.1145 N.pl3 1 <0> -0.4953 16 C12 4.2488 2.3760 -1.2002 C.2 1 <0> 0.2643 17 N5 4.7215 2.3202 -2.4114 N.2 1 <0> -0.4575 18 C13 2.5395 3.7187 0.0818 C.3 1 <0> 0.3233 19 H1 1.5349 3.3012 0.0141 H 1 <0> 0.1449 20 C14 3.2408 3.1628 1.3239 C.3 1 <0> 0.0871 21 H2 2.6529 3.3996 2.2107 H 1 <0> 0.1081 22 C15 4.6288 3.7993 1.4449 C.3 1 <0> 0.0331 23 H3 5.2342 3.5205 0.5825 H 1 <0> 0.0792 24 C16 4.4791 5.3230 1.4948 C.3 1 <0> 0.0480 25 H4 5.4658 5.7851 1.5244 H 1 <0> 0.0774 26 C17 3.7281 5.7952 0.2470 C.3 1 <0> 0.0997 27 H5 4.3110 5.5503 -0.6409 H 1 <0> 0.0784 28 O1 2.4588 5.1421 0.1788 O.3 1 <0> -0.3191 29 C18 3.5197 7.3092 0.3190 C.3 1 <0> 0.0922 30 O2 2.9242 7.7664 -0.8969 O.3 1 <0> -0.5552 31 O3 3.7422 5.6924 2.6621 O.3 1 <0> -0.5417 32 O4 5.2619 3.3417 2.6415 O.3 1 <0> -0.5546 33 O5 3.3744 1.7452 1.2027 O.3 1 <0> -0.5531 34 H6 8.8633 0.4961 -9.3102 H 1 <0> 0.1225 35 H7 6.5099 -0.2267 -9.2625 H 1 <0> 0.1232 36 H8 4.8259 1.1390 -8.0954 H 1 <0> 0.1206 37 H9 7.8470 3.9554 -7.0322 H 1 <0> 0.1230 38 H10 9.5328 2.5844 -8.1904 H 1 <0> 0.1233 39 H11 4.2351 3.3403 -7.2592 H 1 <0> 0.0628 40 H12 5.4967 4.5136 -6.8119 H 1 <0> 0.0938 41 H13 4.8388 2.0718 -5.3420 H 1 <0> 0.3658 42 H14 1.9905 6.0606 -4.5227 H 1 <0> 0.2031 43 H15 4.5588 1.7402 -0.3840 H 1 <0> 0.2340 44 H16 2.8635 7.5462 1.1564 H 1 <0> 0.0678 45 H17 4.4816 7.8020 0.4602 H 1 <0> 0.0588 46 H18 2.7628 8.7195 -0.9218 H 1 <0> 0.3813 47 H19 4.1571 5.4196 3.4918 H 1 <0> 0.3847 48 H20 6.1455 3.7078 2.7836 H 1 <0> 0.3898 49 H21 3.8155 1.3260 1.9542 H 1 <0> 0.3994 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 37 1 12 6 38 1 13 7 8 1 14 7 39 1 15 7 40 1 16 8 9 1 17 8 41 1 18 9 14 ar 19 9 10 ar 20 10 17 1 21 10 11 ar 22 11 12 ar 23 11 15 1 24 12 13 ar 25 13 14 ar 26 13 42 1 27 15 16 1 28 15 18 1 29 16 17 2 30 16 43 1 31 18 19 1 32 18 28 1 33 18 20 1 34 20 21 1 35 20 22 1 36 20 33 1 37 22 23 1 38 22 24 1 39 22 32 1 40 24 25 1 41 24 26 1 42 24 31 1 43 26 27 1 44 26 28 1 45 26 29 1 46 29 30 1 47 29 44 1 48 29 45 1 49 30 46 1 50 31 47 1 51 32 48 1 52 33 49 1 @MOLECULE ZINC01719889 26 25 0 0 0 SMALL USER_CHARGES 2,6-diamino-5-hydroxy-hexanoic acid @ATOM 1 C1 -2.8948 1.5931 0.2334 C.3 1 <0> -0.1663 2 C2 -2.2343 1.0162 -1.0204 C.3 1 <0> -0.1269 3 C3 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0180 4 H1 -0.7938 2.6165 -1.0898 H 1 <0> 0.1399 5 C4 -0.1848 1.0590 -2.4156 C.2 1 <0> 0.4514 6 O1 0.5510 0.1007 -2.4255 O.co2 1 <0> -0.6093 7 C5 -4.3336 1.0824 0.3328 C.3 1 <0> 0.0820 8 H2 -4.3353 -0.0072 0.3028 H 1 <0> 0.1272 9 C6 -4.9536 1.5573 1.6484 C.3 1 <0> -0.0413 10 O2 -5.0961 1.5902 -0.7639 O.3 1 <0> -0.5472 11 H3 -2.3362 1.2795 1.1153 H 1 <0> 0.0759 12 H4 -2.8988 2.6814 0.1739 H 1 <0> 0.0942 13 H5 -2.7929 1.3298 -1.9023 H 1 <0> 0.1229 14 H6 -2.2303 -0.0722 -0.9609 H 1 <0> 0.0883 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4361 16 H8 0.9253 1.3792 0.0006 H 1 <0> 0.4397 17 H9 -4.3231 1.2450 2.4808 H 1 <0> 0.1409 18 H10 -5.0333 2.6444 1.6409 H 1 <0> 0.1400 19 H11 -6.7221 1.2680 2.6618 H 1 <0> 0.4423 20 H12 -6.8755 1.1912 1.0076 H 1 <0> 0.4437 21 H13 -5.1379 2.5556 -0.8003 H 1 <0> 0.3945 22 O3 -0.4582 1.7070 -3.5589 O.co2 1 <0> -0.6941 23 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6280 24 H14 -0.4761 1.3157 0.8986 H 1 <0> 0.4141 25 N2 -6.2851 0.9447 1.8003 N.4 1 <0> -0.6437 26 H15 -6.1845 -0.0764 1.8384 H 1 <0> 0.4413 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 9 1 15 7 10 1 16 9 17 1 17 9 18 1 18 9 25 1 19 10 21 1 20 15 23 1 21 16 23 1 22 19 25 1 23 20 25 1 24 23 24 1 25 25 26 1 @MOLECULE ZINC01719890 26 25 0 0 0 SMALL USER_CHARGES 2,6-diamino-5-hydroxy-hexanoic acid @ATOM 1 C1 -3.2967 2.7478 -1.3680 C.3 1 <0> -0.1662 2 C2 -1.9054 2.1118 -1.3981 C.3 1 <0> -0.1268 3 C3 -1.3313 2.0738 0.0196 C.3 1 <0> -0.0180 4 H1 -2.0296 1.5605 0.6807 H 1 <0> 0.1397 5 C4 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4514 6 O1 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6091 7 C5 -3.8708 2.7859 -2.7857 C.3 1 <0> 0.0817 8 H2 -3.1725 3.2991 -3.4468 H 1 <0> 0.1285 9 C6 -5.2060 3.5328 -2.7753 C.3 1 <0> -0.0413 10 O2 -4.0753 1.4509 -3.2528 O.3 1 <0> -0.5480 11 H3 -3.9518 2.1584 -0.7264 H 1 <0> 0.0939 12 H4 -3.2237 3.7631 -0.9781 H 1 <0> 0.0762 13 H5 -1.2503 2.7012 -2.0396 H 1 <0> 0.0885 14 H6 -1.9784 1.0966 -1.7879 H 1 <0> 0.1228 15 H7 -0.8030 3.4493 1.4574 H 1 <0> 0.4396 16 H8 -0.4769 3.9432 -0.0969 H 1 <0> 0.4363 17 H9 -5.9043 3.0195 -2.1142 H 1 <0> 0.1368 18 H10 -5.0500 4.5510 -2.4190 H 1 <0> 0.1440 19 H11 -6.6399 4.0578 -4.1561 H 1 <0> 0.4422 20 H12 -5.1007 3.9828 -4.7814 H 1 <0> 0.4397 21 H13 -4.6872 0.9341 -2.7109 H 1 <0> 0.3938 22 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6943 23 N1 -1.1446 3.4550 0.4977 N.4 1 <0> -0.6281 24 H14 -2.0448 3.9479 0.4655 H 1 <0> 0.4142 25 N2 -5.7602 3.5445 -4.1406 N.4 1 <0> -0.6429 26 H15 -5.9305 2.5785 -4.4440 H 1 <0> 0.4451 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 9 1 15 7 10 1 16 9 17 1 17 9 18 1 18 9 25 1 19 10 21 1 20 15 23 1 21 16 23 1 22 19 25 1 23 20 25 1 24 23 24 1 25 25 26 1 @MOLECULE ZINC01719891 26 25 0 0 0 SMALL USER_CHARGES 2,6-diamino-5-hydroxy-hexanoic acid @ATOM 1 C1 -3.0234 1.4818 -2.2498 C.3 1 <0> -0.1651 2 C2 -4.4685 0.9924 -2.1362 C.3 1 <0> -0.1271 3 C3 -5.2849 1.5361 -3.3104 C.3 1 <0> -0.0181 4 H1 -5.1951 2.6219 -3.3434 H 1 <0> 0.1399 5 C4 -6.7327 1.1569 -3.1338 C.2 1 <0> 0.4516 6 O1 -7.1887 0.2154 -3.7384 O.co2 1 <0> -0.6083 7 C5 -2.2069 0.9381 -1.0756 C.3 1 <0> 0.0802 8 H2 -2.6880 1.2175 -0.1383 H 1 <0> 0.1335 9 C6 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0405 10 O2 -2.1320 -0.4861 -1.1665 O.3 1 <0> -0.5491 11 H3 -3.0062 2.5715 -2.2305 H 1 <0> 0.0997 12 H4 -2.5926 1.1282 -3.1865 H 1 <0> 0.0709 13 H5 -4.4856 -0.0973 -2.1555 H 1 <0> 0.0950 14 H6 -4.8993 1.3460 -1.1994 H 1 <0> 0.1167 15 H7 -4.8510 -0.0419 -4.5593 H 1 <0> 0.4365 16 H8 -5.2588 1.3569 -5.3611 H 1 <0> 0.4396 17 H9 -0.8526 2.6132 -1.0504 H 1 <0> 0.1446 18 H10 -0.3144 1.2475 -2.0571 H 1 <0> 0.1372 19 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.4417 20 H12 0.9253 1.3792 0.0006 H 1 <0> 0.4424 21 H13 -1.7142 -0.8070 -1.9775 H 1 <0> 0.3880 22 O3 -7.5157 1.8652 -2.3049 O.co2 1 <0> -0.6955 23 N1 -4.7544 0.9721 -4.5641 N.4 1 <0> -0.6277 24 H14 -3.7600 1.2136 -4.6486 H 1 <0> 0.4139 25 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6433 26 H15 -0.4761 1.3157 0.8986 H 1 <0> 0.4433 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 9 1 15 7 10 1 16 9 17 1 17 9 18 1 18 9 25 1 19 10 21 1 20 15 23 1 21 16 23 1 22 19 25 1 23 20 25 1 24 23 24 1 25 25 26 1 @MOLECULE ZINC01850420 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5788 1.4386 0.0969 C.3 1 <0> -0.1006 2 C2 -0.2670 -0.0348 0.0436 C.ar 1 <0> -0.0676 3 C3 -0.3659 -0.7197 -1.1497 C.ar 1 <0> -0.1342 4 C4 -0.0800 -2.0725 -1.2006 C.ar 1 <0> -0.1364 5 C5 0.3069 -2.7484 -0.0564 C.ar 1 <0> -0.1389 6 C6 0.4096 -2.0768 1.1437 C.ar 1 <0> -0.0975 7 C7 0.1284 -0.7092 1.2013 C.ar 1 <0> -0.1187 8 C8 0.2428 0.0177 2.4801 C.2 1 <0> 0.5244 9 O1 0.9234 1.0314 2.5484 O.co2 1 <0> -0.6832 10 O2 -0.3431 -0.3934 3.4717 O.co2 1 <0> -0.6883 11 H1 0.3441 2.0093 -0.0057 H 1 <0> 0.0709 12 H2 -1.2575 1.6960 -0.7163 H 1 <0> 0.0493 13 H3 -1.0488 1.6762 1.0513 H 1 <0> 0.0681 14 H4 -0.6675 -0.1988 -2.0464 H 1 <0> 0.1127 15 H5 -0.1594 -2.6037 -2.1375 H 1 <0> 0.1109 16 H6 0.5285 -3.8044 -0.1034 H 1 <0> 0.1123 17 H7 0.7112 -2.6056 2.0358 H 1 <0> 0.1170 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 17 1 15 7 8 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC58649855 114 114 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.8499 2.8360 -1.8898 C.3 1 <0> -0.1194 2 C2 5.2427 1.9230 -0.8559 C.2 1 <0> -0.1145 3 C3 4.1806 2.3275 -0.1487 C.2 1 <0> -0.1098 4 C4 3.5814 1.4351 0.8668 C.2 1 <0> 0.3996 5 O1 2.6174 1.8045 1.5070 O.2 1 <0> -0.3964 6 C5 4.1543 0.0957 1.1023 C.2 1 <0> 0.0399 7 C6 5.2279 -0.3133 0.3874 C.2 1 <0> 0.0349 8 C7 5.8177 0.5796 -0.6289 C.2 1 <0> 0.3998 9 O2 6.7785 0.2130 -1.2754 O.2 1 <0> -0.4009 10 O3 5.7581 -1.5447 0.6008 O.3 1 <0> -0.3020 11 C8 7.0683 -1.5974 1.1688 C.3 1 <0> 0.0291 12 O4 3.6055 -0.7244 2.0347 O.3 1 <0> -0.3014 13 C9 2.2714 -1.1773 1.7957 C.3 1 <0> 0.0285 14 C10 3.5947 3.6953 -0.3876 C.3 1 <0> -0.0563 15 C11 2.4524 3.5887 -1.3647 C.2 1 <0> -0.1730 16 C12 1.2592 4.0101 -1.0259 C.2 1 <0> -0.1013 17 C13 1.0126 4.5363 0.3645 C.3 1 <0> -0.1309 18 C14 0.1331 3.9686 -2.0266 C.3 1 <0> -0.0798 19 C15 -0.6686 2.6790 -1.8391 C.3 1 <0> -0.0888 20 C16 -1.7946 2.6376 -2.8397 C.2 1 <0> -0.1637 21 C17 -1.8744 1.6489 -3.6954 C.2 1 <0> -0.1250 22 C18 -0.7912 0.6022 -3.7405 C.3 1 <0> -0.1212 23 C19 -3.0495 1.5582 -4.6346 C.3 1 <0> -0.0778 24 C20 -2.6841 2.2044 -5.9724 C.3 1 <0> -0.0884 25 C21 -3.8591 2.1137 -6.9116 C.2 1 <0> -0.1642 26 C22 -4.3981 3.2060 -7.3938 C.2 1 <0> -0.1256 27 C23 -3.9267 4.5543 -6.9134 C.3 1 <0> -0.1207 28 C24 -5.4896 3.1142 -8.4288 C.3 1 <0> -0.0780 29 C25 -6.8536 3.1821 -7.7391 C.3 1 <0> -0.0886 30 C26 -7.9450 3.0903 -8.7742 C.2 1 <0> -0.1642 31 C27 -8.8221 2.1190 -8.7168 C.2 1 <0> -0.1258 32 C28 -8.6555 1.0118 -7.7081 C.3 1 <0> -0.1208 33 C29 -9.9978 2.1087 -9.6596 C.3 1 <0> -0.0778 34 C30 -9.6660 1.2464 -10.8791 C.3 1 <0> -0.0900 35 C31 -10.8417 1.2361 -11.8219 C.2 1 <0> -0.1639 36 C32 -10.7029 1.6793 -13.0468 C.2 1 <0> -0.1260 37 C33 -9.3967 2.2911 -13.4832 C.3 1 <0> -0.1224 38 C34 -11.8495 1.5775 -14.0194 C.3 1 <0> -0.0781 39 C35 -12.6342 2.8909 -14.0221 C.3 1 <0> -0.0887 40 C36 -13.7808 2.7890 -14.9947 C.2 1 <0> -0.1642 41 C37 -15.0114 2.9503 -14.5757 C.2 1 <0> -0.1261 42 C38 -15.2941 3.0835 -13.1015 C.3 1 <0> -0.1211 43 C39 -16.1445 3.0027 -15.5679 C.3 1 <0> -0.0785 44 C40 -16.7627 1.6104 -15.7100 C.3 1 <0> -0.0888 45 C41 -17.8957 1.6627 -16.7023 C.2 1 <0> -0.1695 46 C42 -17.8618 0.9122 -17.7754 C.2 1 <0> -0.1322 47 C43 -16.6250 0.1137 -18.0977 C.3 1 <0> -0.1217 48 C44 -19.0596 0.8473 -18.6877 C.3 1 <0> -0.1191 49 H1 6.6958 2.3373 -2.3630 H 1 <0> 0.0827 50 H2 5.1020 3.0780 -2.6449 H 1 <0> 0.0866 51 H3 6.1910 3.7529 -1.4093 H 1 <0> 0.0872 52 H4 7.0445 -1.1822 2.1764 H 1 <0> 0.0547 53 H5 7.4048 -2.6333 1.2106 H 1 <0> 0.1046 54 H6 7.7550 -1.0169 0.5528 H 1 <0> 0.0582 55 H7 1.9895 -1.8983 2.5630 H 1 <0> 0.1046 56 H8 1.5885 -0.3283 1.8264 H 1 <0> 0.0615 57 H9 2.2185 -1.6507 0.8153 H 1 <0> 0.0529 58 H10 3.2299 4.1039 0.5547 H 1 <0> 0.0967 59 H11 4.3620 4.3529 -0.7961 H 1 <0> 0.0969 60 H12 2.6174 3.1649 -2.3443 H 1 <0> 0.1118 61 H13 1.3046 5.5854 0.4131 H 1 <0> 0.0676 62 H14 -0.0461 4.4422 0.6062 H 1 <0> 0.0625 63 H15 1.6010 3.9619 1.0801 H 1 <0> 0.0788 64 H16 -0.5200 4.8279 -1.8743 H 1 <0> 0.0717 65 H17 0.5430 3.9981 -3.0362 H 1 <0> 0.0689 66 H18 -0.0154 1.8198 -1.9913 H 1 <0> 0.0717 67 H19 -1.0784 2.6496 -0.8295 H 1 <0> 0.0714 68 H20 -2.5358 3.4230 -2.8514 H 1 <0> 0.1076 69 H21 -0.9863 -0.1556 -2.9817 H 1 <0> 0.0648 70 H22 -0.7780 0.1352 -4.7253 H 1 <0> 0.0612 71 H23 0.1742 1.0698 -3.5473 H 1 <0> 0.0658 72 H24 -3.3064 0.5111 -4.7950 H 1 <0> 0.0686 73 H25 -3.9027 2.0793 -4.2004 H 1 <0> 0.0670 74 H26 -2.4271 3.2515 -5.8120 H 1 <0> 0.0728 75 H27 -1.8309 1.6833 -6.4066 H 1 <0> 0.0701 76 H28 -4.2569 1.1482 -7.1872 H 1 <0> 0.1067 77 H29 -3.0411 4.8510 -7.4753 H 1 <0> 0.0650 78 H30 -4.7163 5.2904 -7.0645 H 1 <0> 0.0609 79 H31 -3.6817 4.4969 -5.8528 H 1 <0> 0.0663 80 H32 -5.3956 3.9431 -9.1304 H 1 <0> 0.0688 81 H33 -5.4012 2.1707 -8.9673 H 1 <0> 0.0667 82 H34 -6.9476 2.3532 -7.0375 H 1 <0> 0.0726 83 H35 -6.9419 4.1256 -7.2006 H 1 <0> 0.0704 84 H36 -8.0041 3.8253 -9.5632 H 1 <0> 0.1068 85 H37 -9.0852 1.3208 -6.7552 H 1 <0> 0.0649 86 H38 -9.1658 0.1166 -8.0635 H 1 <0> 0.0610 87 H39 -7.5950 0.7973 -7.5759 H 1 <0> 0.0662 88 H40 -10.8688 1.6971 -9.1497 H 1 <0> 0.0688 89 H41 -10.2134 3.1271 -9.9826 H 1 <0> 0.0669 90 H42 -8.7950 1.6579 -11.3890 H 1 <0> 0.0738 91 H43 -9.4504 0.2279 -10.5561 H 1 <0> 0.0700 92 H44 -11.7986 0.8633 -11.4877 H 1 <0> 0.1067 93 H45 -8.7409 1.5107 -13.8693 H 1 <0> 0.0651 94 H46 -9.5836 3.0279 -14.2645 H 1 <0> 0.0612 95 H47 -8.9207 2.7773 -12.6317 H 1 <0> 0.0674 96 H48 -11.4615 1.3839 -15.0194 H 1 <0> 0.0686 97 H49 -12.5078 0.7616 -13.7208 H 1 <0> 0.0667 98 H50 -13.0221 3.0845 -13.0221 H 1 <0> 0.0729 99 H51 -11.9759 3.7068 -14.3206 H 1 <0> 0.0706 100 H52 -13.5879 2.5831 -16.0372 H 1 <0> 0.1069 101 H53 -15.1862 4.1265 -12.8036 H 1 <0> 0.0650 102 H54 -16.3110 2.7500 -12.8949 H 1 <0> 0.0613 103 H55 -14.5894 2.4705 -12.5396 H 1 <0> 0.0665 104 H56 -16.9027 3.7028 -15.2170 H 1 <0> 0.0693 105 H57 -15.7654 3.3324 -16.5353 H 1 <0> 0.0669 106 H58 -16.0045 0.9103 -16.0609 H 1 <0> 0.0727 107 H59 -17.1418 1.2807 -14.7427 H 1 <0> 0.0708 108 H60 -18.7357 2.3190 -16.5286 H 1 <0> 0.1075 109 H61 -16.6649 -0.8436 -17.5780 H 1 <0> 0.0654 110 H62 -16.5736 -0.0584 -19.1728 H 1 <0> 0.0614 111 H63 -15.7420 0.6656 -17.7754 H 1 <0> 0.0667 112 H64 -19.2793 1.8440 -19.0702 H 1 <0> 0.0644 113 H65 -18.8461 0.1774 -19.5206 H 1 <0> 0.0611 114 H66 -19.9196 0.4736 -18.1321 H 1 <0> 0.0650 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 7 2 12 6 12 1 13 7 8 1 14 7 10 1 15 8 9 2 16 10 11 1 17 11 52 1 18 11 53 1 19 11 54 1 20 12 13 1 21 13 55 1 22 13 56 1 23 13 57 1 24 14 15 1 25 14 58 1 26 14 59 1 27 15 16 2 28 15 60 1 29 16 17 1 30 16 18 1 31 17 61 1 32 17 62 1 33 17 63 1 34 18 19 1 35 18 64 1 36 18 65 1 37 19 20 1 38 19 66 1 39 19 67 1 40 20 21 2 41 20 68 1 42 21 22 1 43 21 23 1 44 22 69 1 45 22 70 1 46 22 71 1 47 23 24 1 48 23 72 1 49 23 73 1 50 24 25 1 51 24 74 1 52 24 75 1 53 25 26 2 54 25 76 1 55 26 27 1 56 26 28 1 57 27 77 1 58 27 78 1 59 27 79 1 60 28 29 1 61 28 80 1 62 28 81 1 63 29 30 1 64 29 82 1 65 29 83 1 66 30 31 2 67 30 84 1 68 31 32 1 69 31 33 1 70 32 85 1 71 32 86 1 72 32 87 1 73 33 34 1 74 33 88 1 75 33 89 1 76 34 35 1 77 34 90 1 78 34 91 1 79 35 36 2 80 35 92 1 81 36 37 1 82 36 38 1 83 37 93 1 84 37 94 1 85 37 95 1 86 38 39 1 87 38 96 1 88 38 97 1 89 39 40 1 90 39 98 1 91 39 99 1 92 40 41 2 93 40 100 1 94 41 42 1 95 41 43 1 96 42 101 1 97 42 102 1 98 42 103 1 99 43 44 1 100 43 104 1 101 43 105 1 102 44 45 1 103 44 106 1 104 44 107 1 105 45 46 2 106 45 108 1 107 46 47 1 108 46 48 1 109 47 109 1 110 47 110 1 111 47 111 1 112 48 112 1 113 48 113 1 114 48 114 1 @MOLECULE ZINC04972689 15 15 0 0 0 SMALL USER_CHARGES (4S)-4-methyltetrahydrofuran-2-one @ATOM 1 C1 1.9630 -0.8757 -1.3380 C.3 1 <0> -0.1520 2 C2 1.4854 -0.4257 0.0442 C.3 1 <0> -0.1282 3 H1 1.6444 -1.2116 0.7825 H 1 <0> 0.1080 4 C3 2.1878 0.8856 0.4694 C.3 1 <0> -0.1861 5 C4 1.2224 1.9574 0.0009 C.2 1 <0> 0.4842 6 O1 1.5215 3.0813 -0.3265 O.2 1 <0> -0.4531 7 O2 -0.0176 1.4495 0.0100 O.3 1 <0> -0.3511 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0568 9 H2 1.8276 -0.0630 -2.0516 H 1 <0> 0.0585 10 H3 3.0184 -1.1435 -1.2883 H 1 <0> 0.0685 11 H4 1.3832 -1.7412 -1.6587 H 1 <0> 0.0684 12 H5 2.3103 0.9237 1.5518 H 1 <0> 0.1168 13 H6 3.1514 0.9861 -0.0299 H 1 <0> 0.1127 14 H7 -0.5205 -0.3893 0.8776 H 1 <0> 0.0988 15 H8 -0.4668 -0.3787 -0.9079 H 1 <0> 0.0976 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 7 1 13 7 8 1 14 8 14 1 15 8 15 1 @MOLECULE ZINC04655398 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0390 1.5056 0.6957 C.3 1 <0> -0.1531 2 C2 -0.0153 -0.0205 0.5894 C.3 1 <0> -0.1267 3 C3 -1.4497 -0.5513 0.5490 C.3 1 <0> -0.1200 4 C4 -1.4260 -2.0774 0.4427 C.3 1 <0> -0.1126 5 C5 -2.8604 -2.6082 0.4023 C.3 1 <0> -0.1662 6 C6 -2.8370 -4.1114 0.2976 C.2 1 <0> 0.3792 7 O1 -1.7757 -4.7011 0.2592 O.2 1 <0> -0.4682 8 C7 -4.0451 -4.8322 0.2445 C.2 1 <0> -0.2641 9 C8 -4.0241 -6.1862 0.1502 C.2 1 <0> -0.0071 10 C9 -5.2780 -6.9343 0.0950 C.2 1 <0> -0.1764 11 C10 -5.2590 -8.2567 -0.0929 C.2 1 <0> -0.0885 12 C11 -3.9463 -8.9967 -0.1096 C.3 1 <0> -0.1147 13 C12 -3.9930 -10.1412 0.9047 C.3 1 <0> -0.1138 14 C13 -2.6603 -10.8924 0.8878 C.3 1 <0> -0.1202 15 C14 -2.7070 -12.0369 1.9021 C.3 1 <0> -0.1188 16 C15 -1.3743 -12.7882 1.8852 C.3 1 <0> -0.1209 17 C16 -1.4210 -13.9326 2.8995 C.3 1 <0> -0.0934 18 C17 -0.0883 -14.6839 2.8826 C.3 1 <0> -0.1841 19 C18 -0.1343 -15.8111 3.8817 C.2 1 <0> 0.4873 20 O2 -1.1398 -15.9964 4.5458 O.co2 1 <0> -0.7002 21 O3 0.8340 -16.5378 4.0259 O.co2 1 <0> -0.7099 22 H1 0.9828 1.8838 0.7245 H 1 <0> 0.0530 23 H2 -0.5563 1.9220 -0.1687 H 1 <0> 0.0526 24 H3 -0.5606 1.7983 1.6069 H 1 <0> 0.0530 25 H4 0.5063 -0.3132 -0.3218 H 1 <0> 0.0614 26 H5 0.5019 -0.4369 1.4538 H 1 <0> 0.0619 27 H6 -1.9713 -0.2586 1.4602 H 1 <0> 0.0614 28 H7 -1.9669 -0.1349 -0.3155 H 1 <0> 0.0609 29 H8 -0.9044 -2.3701 -0.4685 H 1 <0> 0.0668 30 H9 -0.9087 -2.4938 1.3071 H 1 <0> 0.0675 31 H10 -3.3819 -2.3155 1.3135 H 1 <0> 0.0949 32 H11 -3.3776 -2.1919 -0.4622 H 1 <0> 0.0944 33 H12 -4.9887 -4.3079 0.2787 H 1 <0> 0.1283 34 H13 -3.0805 -6.7105 0.1160 H 1 <0> 0.1348 35 H14 -6.2201 -6.4181 0.2062 H 1 <0> 0.1224 36 H15 -6.1845 -8.7956 -0.2329 H 1 <0> 0.1221 37 H16 -3.7701 -9.4015 -1.1062 H 1 <0> 0.0800 38 H17 -3.1398 -8.3118 0.1522 H 1 <0> 0.0766 39 H18 -4.1693 -9.7364 1.9013 H 1 <0> 0.0636 40 H19 -4.7996 -10.8261 0.6429 H 1 <0> 0.0646 41 H20 -2.4841 -11.2972 -0.1088 H 1 <0> 0.0607 42 H21 -1.8538 -10.2076 1.1496 H 1 <0> 0.0607 43 H22 -2.8833 -11.6321 2.8987 H 1 <0> 0.0600 44 H23 -3.5135 -12.7218 1.6403 H 1 <0> 0.0601 45 H24 -1.1980 -13.1929 0.8886 H 1 <0> 0.0540 46 H25 -0.5678 -12.1033 2.1470 H 1 <0> 0.0543 47 H26 -1.5972 -13.5278 3.8961 H 1 <0> 0.0571 48 H27 -2.2275 -14.6175 2.6377 H 1 <0> 0.0570 49 H28 0.0880 -15.0887 1.8860 H 1 <0> 0.0540 50 H29 0.7183 -13.9990 3.1444 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 33 1 21 9 10 1 22 9 34 1 23 10 11 2 24 10 35 1 25 11 12 1 26 11 36 1 27 12 13 1 28 12 37 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 2 49 19 21 1 @MOLECULE ZINC04217475 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4701 2.4009 3.5288 C.3 1 <0> 0.0873 2 C2 -0.8571 0.9244 3.6337 C.3 1 <0> 0.1065 3 H1 -1.5538 0.6735 2.8337 H 1 <0> 0.0750 4 C3 -1.5210 0.6656 4.9887 C.3 1 <0> 0.0916 5 H2 -0.8399 0.9545 5.7891 H 1 <0> 0.0710 6 C4 -1.8509 -0.8253 5.1104 C.3 1 <0> 0.0847 7 H3 -2.5709 -1.1048 4.3413 H 1 <0> 0.0822 8 C5 -0.5653 -1.6379 4.9283 C.3 1 <0> 0.0581 9 H4 0.1351 -1.3955 5.7275 H 1 <0> 0.0850 10 C6 0.0617 -1.2902 3.5757 C.3 1 <0> 0.1996 11 H5 0.9993 -1.8338 3.4591 H 1 <0> 0.1448 12 O1 0.3148 0.1150 3.5166 O.3 1 <0> -0.3397 13 O2 -0.8357 -1.6573 2.5260 O.3 1 <0> -0.3539 14 C7 -0.2390 -1.6657 1.2275 C.3 1 <0> 0.2734 15 C8 -1.3205 -1.9213 0.1558 C.3 1 <0> 0.1038 16 H6 -0.9302 -2.5372 -0.6544 H 1 <0> 0.0947 17 C9 -1.6351 -0.4850 -0.3440 C.3 1 <0> 0.0422 18 H7 -2.3599 0.0068 0.3048 H 1 <0> 0.0907 19 C10 -0.2401 0.1792 -0.2274 C.3 1 <0> 0.0516 20 H8 0.3651 -0.0556 -1.1030 H 1 <0> 0.0845 21 O3 0.3478 -0.3879 0.9541 O.3 1 <0> -0.3183 22 C11 -0.3846 1.6946 -0.0737 C.3 1 <0> 0.0775 23 O4 0.9107 2.2980 -0.0630 O.3 1 <0> -0.5477 24 O5 -2.0877 -0.4980 -1.6994 O.3 1 <0> -0.5510 25 O6 -2.4794 -2.5231 0.7362 O.3 1 <0> -0.5299 26 C12 0.8313 -2.7566 1.1554 C.3 1 <0> 0.0537 27 O7 1.9199 -2.4134 2.0151 O.3 1 <0> -0.5507 28 O8 -0.8725 -3.0329 4.9678 O.3 1 <0> -0.5490 29 O9 -2.4040 -1.0886 6.4014 O.3 1 <0> -0.5647 30 O10 -2.7242 1.4304 5.0861 O.3 1 <0> -0.5536 31 O11 0.1284 2.6471 2.2547 O.3 1 <0> -0.5401 32 H9 -1.3615 3.0187 3.6369 H 1 <0> 0.0662 33 H10 0.2406 2.6471 4.3177 H 1 <0> 0.0507 34 H11 -0.9632 2.0909 -0.9082 H 1 <0> 0.0393 35 H12 -0.8971 1.9177 0.8621 H 1 <0> 0.0864 36 H13 0.8956 3.2602 0.0317 H 1 <0> 0.3718 37 H14 -2.1941 0.3815 -2.0870 H 1 <0> 0.3883 38 H15 -3.2196 -2.6238 0.1222 H 1 <0> 0.3869 39 H16 0.4031 -3.7073 1.4732 H 1 <0> 0.0712 40 H17 1.1916 -2.8449 0.1305 H 1 <0> 0.0632 41 H18 2.6371 -3.0621 2.0196 H 1 <0> 0.3806 42 H19 -0.1038 -3.6084 4.8537 H 1 <0> 0.3839 43 H20 -2.6305 -2.0168 6.5505 H 1 <0> 0.3920 44 H21 -3.1997 1.3110 5.9196 H 1 <0> 0.3909 45 H22 0.3994 3.5653 2.1183 H 1 <0> 0.3693 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 26 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 34 1 35 22 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC34676244 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0175 1.4383 0.0099 C.3 1 <0> 0.0063 2 C2 1.4944 1.7690 -0.0027 C.3 1 <0> -0.0539 3 H1 1.7066 2.6350 0.6243 H 1 <0> 0.1482 4 C3 2.1095 0.5137 0.5863 C.2 1 <0> 0.3244 5 O1 3.3714 0.3984 1.0585 O.3 1 <0> -0.6720 6 N1 1.2338 -0.4159 0.5606 N.2 1 <0> -0.4086 7 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2209 8 N2 1.9681 1.9925 -1.3751 N.4 1 <0> -0.6135 9 H2 -0.4929 1.8177 0.9144 H 1 <0> 0.0986 10 H3 -0.5101 1.8273 -0.8812 H 1 <0> 0.0985 11 H4 1.4630 2.7645 -1.7838 H 1 <0> 0.4230 12 H5 2.9542 2.2061 -1.3600 H 1 <0> 0.4373 13 H6 1.8127 1.1605 -1.9243 H 1 <0> 0.4327 @BOND 1 1 7 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 2 10 6 7 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE ZINC12494830 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0921 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0697 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1729 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0654 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1647 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1635 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0608 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0883 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0735 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1094 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7565 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1894 13 O2 1.6044 3.1140 -2.7788 O.2 1 <0> -1.0955 14 O3 3.8610 2.9641 -1.6604 O.3 1 <0> -1.1009 15 O4 3.2648 1.2918 -3.5274 O.3 1 <0> -0.8965 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5341 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7183 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1514 19 O7 3.7500 3.1192 4.0610 O.2 1 <0> -1.2098 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.1797 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1870 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7115 23 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2337 24 O11 -2.2484 -0.4479 4.1087 O.2 1 <0> -1.1307 25 O12 -0.1283 -0.2522 5.4623 O.3 1 <0> -1.1035 26 O13 -2.0613 1.3935 5.9008 O.3 1 <0> -0.8842 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7285 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2073 29 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1011 30 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1109 31 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8910 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5279 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0667 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0782 35 H7 3.6505 1.8279 -4.2337 H 1 <0> 0.4015 36 H8 2.6217 -0.7034 0.4575 H 1 <0> 0.3502 37 H9 -2.4586 0.8573 6.6006 H 1 <0> 0.3828 38 H10 -5.5107 1.6724 1.4519 H 1 <0> 0.3911 39 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3551 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 15 35 1 24 16 36 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 26 37 1 34 27 28 1 35 28 29 2 36 28 30 1 37 28 31 1 38 31 38 1 39 32 39 1 @MOLECULE ZINC04097409 19 18 0 0 0 SMALL USER_CHARGES 3-allylsulfanylsulfinylprop-1-ene @ATOM 1 C1 -0.7022 -1.0693 3.4481 C.2 1 <0> -0.1479 2 C2 -0.2005 -0.1106 2.7097 C.2 1 <0> -0.1759 3 C3 0.7558 -0.4415 1.5930 C.3 1 <0> 0.0348 4 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.6612 5 S2 -0.0257 2.0457 0.0133 S.o 1 <0> 1.2915 6 O1 1.3482 2.4082 0.0021 O.2 1 <0> -0.7580 7 C4 -0.7794 2.4831 -1.5777 C.3 1 <0> -0.3928 8 C5 -0.8608 3.9830 -1.6995 C.2 1 <0> -0.1592 9 C6 -0.1676 4.6038 -2.6215 C.2 1 <0> -0.1567 10 H1 -1.3875 -0.8322 4.2485 H 1 <0> 0.1087 11 H2 -0.4305 -2.0969 3.2566 H 1 <0> 0.1024 12 H3 -0.4722 0.9170 2.9013 H 1 <0> 0.1169 13 H4 0.9776 -1.5086 1.6088 H 1 <0> 0.1163 14 H5 1.6785 0.1234 1.7254 H 1 <0> 0.0950 15 H6 -0.1708 2.0851 -2.3897 H 1 <0> 0.1061 16 H7 -1.7820 2.0591 -1.6336 H 1 <0> 0.1408 17 H8 -1.4906 4.5460 -1.0267 H 1 <0> 0.1286 18 H9 0.4622 4.0408 -3.2944 H 1 <0> 0.0990 19 H10 -0.2259 5.6787 -2.7089 H 1 <0> 0.1116 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 17 1 17 9 18 1 18 9 19 1 @MOLECULE ZINC01672966 26 27 0 0 0 SMALL USER_CHARGES 1,2-diphenylethane-1,2-dione @ATOM 1 C1 1.6146 -1.2472 3.6201 C.ar 1 <0> -0.0783 2 C2 2.8063 -0.5425 3.6076 C.ar 1 <0> -0.1296 3 C3 3.4876 -0.3543 2.4240 C.ar 1 <0> -0.0651 4 C4 2.9718 -0.8776 1.2335 C.ar 1 <0> -0.1721 5 C5 1.7671 -1.5885 1.2545 C.ar 1 <0> -0.0527 6 C6 1.0977 -1.7681 2.4462 C.ar 1 <0> -0.1314 7 C7 3.6938 -0.6805 -0.0367 C.2 1 <0> 0.3775 8 O1 3.2958 -1.2164 -1.0505 O.2 1 <0> -0.4140 9 C8 4.9132 0.1773 -0.0760 C.2 1 <0> 0.3768 10 O2 4.8068 1.3857 -0.0349 O.2 1 <0> -0.4129 11 C9 6.2481 -0.4425 -0.1649 C.ar 1 <0> -0.1730 12 C10 6.3714 -1.8282 -0.3125 C.ar 1 <0> -0.0654 13 C11 7.6229 -2.3996 -0.4001 C.ar 1 <0> -0.1297 14 C12 8.7560 -1.6072 -0.3308 C.ar 1 <0> -0.0783 15 C13 8.6424 -0.2358 -0.1794 C.ar 1 <0> -0.1315 16 C14 7.3979 0.3513 -0.0961 C.ar 1 <0> -0.0531 17 H1 1.0833 -1.3874 4.5498 H 1 <0> 0.1322 18 H2 3.2032 -0.1392 4.5274 H 1 <0> 0.1338 19 H3 4.4172 0.1953 2.4158 H 1 <0> 0.1280 20 H4 1.3624 -1.9952 0.3395 H 1 <0> 0.1376 21 H5 0.1674 -2.3164 2.4640 H 1 <0> 0.1344 22 H6 5.4884 -2.4481 -0.3623 H 1 <0> 0.1292 23 H7 7.7197 -3.4687 -0.5186 H 1 <0> 0.1338 24 H8 9.7338 -2.0613 -0.3954 H 1 <0> 0.1321 25 H9 9.5310 0.3758 -0.1268 H 1 <0> 0.1344 26 H10 7.3108 1.4213 0.0224 H 1 <0> 0.1376 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 22 1 21 13 14 ar 22 13 23 1 23 14 15 ar 24 14 24 1 25 15 16 ar 26 15 25 1 27 16 26 1 @MOLECULE ZINC03872566 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5065 -6.9356 3.2145 C.3 1 <0> -0.1191 2 C2 -1.2015 -8.2228 2.7661 C.3 1 <0> -0.1126 3 C3 -1.1416 -9.2545 3.8943 C.3 1 <0> -0.1117 4 C4 -2.6409 -7.9264 2.4323 C.ar 1 <0> -0.0151 5 C5 -3.1270 -6.6379 2.5523 C.ar 1 <0> -0.1234 6 C6 -4.4473 -6.3660 2.2461 C.ar 1 <0> -0.1115 7 C7 -5.2814 -7.3825 1.8196 C.ar 1 <0> -0.1565 8 C8 -4.7950 -8.6708 1.6987 C.ar 1 <0> -0.1121 9 C9 -3.4736 -8.9419 2.0008 C.ar 1 <0> -0.1055 10 C10 -6.7210 -7.0863 1.4867 C.3 1 <0> 0.1610 11 H1 -7.0185 -6.1509 1.9607 H 1 <0> 0.1035 12 C11 -6.8787 -6.9622 -0.0300 C.3 1 <0> -0.1466 13 C12 -8.3114 -6.5392 -0.3609 C.3 1 <0> -0.1438 14 C13 -8.4690 -6.4151 -1.8777 C.3 1 <0> -0.0116 15 N1 -9.8446 -6.0090 -2.1954 N.4 1 <0> -0.3820 16 C14 -10.0925 -4.6651 -1.6596 C.3 1 <0> -0.0115 17 C15 -11.5482 -4.2699 -1.9168 C.3 1 <0> -0.1366 18 C16 -11.8146 -4.2770 -3.4248 C.3 1 <0> -0.1207 19 C17 -11.4816 -5.6626 -3.9856 C.3 1 <0> -0.1471 20 C18 -10.0283 -6.0062 -3.6517 C.3 1 <0> -0.0033 21 C19 -13.2885 -3.9602 -3.6856 C.3 1 <0> 0.2358 22 C20 -13.5989 -2.5710 -3.1906 C.ar 1 <0> -0.0814 23 C21 -12.7991 -1.5083 -3.5672 C.ar 1 <0> -0.1146 24 C22 -13.0838 -0.2341 -3.1133 C.ar 1 <0> -0.1179 25 C23 -14.1686 -0.0224 -2.2831 C.ar 1 <0> -0.1111 26 C24 -14.9690 -1.0850 -1.9072 C.ar 1 <0> -0.1190 27 C25 -14.6868 -2.3586 -2.3646 C.ar 1 <0> -0.0906 28 C26 -13.5654 -4.0400 -5.1647 C.ar 1 <0> -0.1187 29 C27 -12.7403 -3.3838 -6.0588 C.ar 1 <0> -0.1126 30 C28 -12.9943 -3.4571 -7.4156 C.ar 1 <0> -0.1158 31 C29 -14.0732 -4.1869 -7.8784 C.ar 1 <0> -0.1115 32 C30 -14.8979 -4.8438 -6.9844 C.ar 1 <0> -0.1138 33 C31 -14.6413 -4.7741 -5.6279 C.ar 1 <0> -0.1070 34 O1 -14.1082 -4.9058 -2.9957 O.3 1 <0> -0.5409 35 O2 -7.5489 -8.1477 1.9664 O.3 1 <0> -0.5588 36 C32 -0.5057 -8.7708 1.5468 C.2 1 <0> 0.5093 37 O3 -0.4926 -9.9724 1.3409 O.co2 1 <0> -0.6885 38 O4 0.0442 -8.0125 0.7663 O.co2 1 <0> -0.6897 39 H2 0.5346 -7.1500 3.4559 H 1 <0> 0.0508 40 H3 -0.5492 -6.2006 2.4108 H 1 <0> 0.0595 41 H4 -1.0098 -6.5393 4.0964 H 1 <0> 0.0386 42 H5 -1.6449 -8.8581 4.7762 H 1 <0> 0.0365 43 H6 -1.6367 -10.1715 3.5748 H 1 <0> 0.0590 44 H7 -0.1005 -9.4688 4.1357 H 1 <0> 0.0517 45 H8 -2.4754 -5.8437 2.8855 H 1 <0> 0.1269 46 H9 -4.8273 -5.3595 2.3405 H 1 <0> 0.1140 47 H10 -5.4467 -9.4651 1.3658 H 1 <0> 0.1107 48 H11 -3.0926 -9.9477 1.9028 H 1 <0> 0.1312 49 H12 -6.1824 -6.2135 -0.4077 H 1 <0> 0.0860 50 H13 -6.6667 -7.9239 -0.4973 H 1 <0> 0.0795 51 H14 -9.0077 -7.2880 0.0167 H 1 <0> 0.0925 52 H15 -8.5233 -5.5775 0.1063 H 1 <0> 0.0858 53 H16 -7.7727 -5.6663 -2.2553 H 1 <0> 0.1295 54 H17 -8.2570 -7.3768 -2.3450 H 1 <0> 0.1312 55 H18 -9.8995 -4.6609 -0.5868 H 1 <0> 0.1347 56 H19 -9.4306 -3.9512 -2.1497 H 1 <0> 0.1275 57 H20 -12.2110 -4.9832 -1.4268 H 1 <0> 0.0967 58 H21 -11.7298 -3.2712 -1.5197 H 1 <0> 0.1134 59 H22 -11.1883 -3.5277 -3.9090 H 1 <0> 0.1001 60 H23 -12.1430 -6.4047 -3.5385 H 1 <0> 0.0881 61 H24 -11.6156 -5.6593 -5.0673 H 1 <0> 0.1162 62 H25 -9.3678 -5.2637 -4.0994 H 1 <0> 0.1288 63 H26 -9.7879 -6.9921 -4.0497 H 1 <0> 0.1321 64 H27 -11.9515 -1.6737 -4.2159 H 1 <0> 0.1191 65 H28 -12.4585 0.5961 -3.4069 H 1 <0> 0.1258 66 H29 -14.3907 0.9730 -1.9278 H 1 <0> 0.1253 67 H30 -15.8164 -0.9197 -1.2583 H 1 <0> 0.1257 68 H31 -15.3143 -3.1881 -2.0740 H 1 <0> 0.1325 69 H32 -11.8973 -2.8136 -5.6972 H 1 <0> 0.1200 70 H33 -12.3500 -2.9438 -8.1141 H 1 <0> 0.1257 71 H34 -14.2721 -4.2435 -8.9384 H 1 <0> 0.1257 72 H35 -15.7410 -5.4137 -7.3459 H 1 <0> 0.1263 73 H36 -15.2834 -5.2904 -4.9296 H 1 <0> 0.1294 74 H37 -13.9617 -5.8232 -3.2644 H 1 <0> 0.3779 75 H38 -7.3402 -9.0119 1.5862 H 1 <0> 0.3764 76 H39 -10.4916 -6.6604 -1.7770 H 1 <0> 0.4220 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 36 1 8 3 42 1 9 3 43 1 10 3 44 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 45 1 15 6 7 ar 16 6 46 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 47 1 21 9 48 1 22 10 11 1 23 10 12 1 24 10 35 1 25 12 13 1 26 12 49 1 27 12 50 1 28 13 14 1 29 13 51 1 30 13 52 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 20 1 35 15 16 1 36 15 76 1 37 16 17 1 38 16 55 1 39 16 56 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 21 1 45 18 59 1 46 19 20 1 47 19 60 1 48 19 61 1 49 20 62 1 50 20 63 1 51 21 22 1 52 21 28 1 53 21 34 1 54 22 27 ar 55 22 23 ar 56 23 24 ar 57 23 64 1 58 24 25 ar 59 24 65 1 60 25 26 ar 61 25 66 1 62 26 27 ar 63 26 67 1 64 27 68 1 65 28 33 ar 66 28 29 ar 67 29 30 ar 68 29 69 1 69 30 31 ar 70 30 70 1 71 31 32 ar 72 31 71 1 73 32 33 ar 74 32 72 1 75 33 73 1 76 34 74 1 77 35 75 1 78 36 37 2 79 36 38 1 @MOLECULE ZINC04654603 16 15 0 0 0 SMALL USER_CHARGES 2,3-dimethylbut-2-enedioic acid @ATOM 1 C1 -3.7661 1.9960 -0.1804 C.3 1 <0> -0.0862 2 C2 -2.4591 1.2525 -0.0800 C.2 1 <0> -0.1769 3 C3 -1.3048 1.9329 0.0118 C.2 1 <0> -0.1391 4 C4 -1.3237 3.4328 0.1565 C.3 1 <0> -0.0883 5 C5 -0.0180 1.2118 -0.0289 C.2 1 <0> 0.5298 6 O1 0.6129 1.0372 0.9941 O.co2 1 <0> -0.6631 7 C6 -2.4476 -0.2231 -0.0827 C.2 1 <0> 0.4812 8 O2 -1.3911 -0.8221 -0.0921 O.co2 1 <0> -0.5875 9 H1 -4.0432 2.1038 -1.2291 H 1 <0> 0.0471 10 H2 -4.5420 1.4394 0.3451 H 1 <0> 0.0593 11 H3 -3.6583 2.9827 0.2701 H 1 <0> 0.0381 12 H4 -0.3028 3.8136 0.1271 H 1 <0> 0.0493 13 H5 -1.8980 3.8694 -0.6606 H 1 <0> 0.0501 14 H6 -1.7841 3.7003 1.1076 H 1 <0> 0.0531 15 O3 0.4543 0.7420 -1.2002 O.co2 1 <0> -0.7647 16 O4 -3.6092 -0.9060 -0.0747 O.co2 1 <0> -0.8021 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 7 1 7 3 4 1 8 3 5 1 9 4 12 1 10 4 13 1 11 4 14 1 12 5 6 2 13 5 15 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC00136391 24 24 0 0 0 SMALL USER_CHARGES 2-[(2-phenylacetyl)amino]acetic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1263 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1208 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1062 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0569 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1062 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1209 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.1051 8 C8 -0.0909 5.8570 -1.3868 C.2 1 <0> 0.5049 9 O1 -0.0890 5.0740 -2.3130 O.2 1 <0> -0.5492 10 N1 -0.1112 7.1833 -1.6257 N.am 1 <0> -0.7064 11 C9 -0.1311 7.6790 -3.0042 C.3 1 <0> 0.0763 12 C10 -0.1515 9.1859 -2.9958 C.2 1 <0> 0.4591 13 O2 -0.1497 9.7843 -1.9462 O.co2 1 <0> -0.6362 14 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1179 15 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1194 16 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1197 17 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1197 18 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1194 19 H6 -0.9604 5.6955 0.5554 H 1 <0> 0.1015 20 H7 0.8193 5.7197 0.5385 H 1 <0> 0.1015 21 H8 -0.1127 7.8096 -0.8850 H 1 <0> 0.4074 22 H9 0.7588 7.3306 -3.5284 H 1 <0> 0.0723 23 H10 -1.0209 7.3064 -3.5115 H 1 <0> 0.0723 24 O3 -0.1717 9.8632 -4.1545 O.co2 1 <0> -0.7573 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 21 1 20 11 12 1 21 11 22 1 22 11 23 1 23 12 13 2 24 12 24 1 @MOLECULE ZINC01673020 14 14 0 0 0 SMALL USER_CHARGES 2,6-dichloro-4-nitro-phenol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0007 2 C2 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1672 3 C3 1.1696 2.0885 0.0021 C.ar 1 <0> 0.0007 4 C4 2.3784 1.4176 -0.0130 C.ar 1 <0> -0.1561 5 C5 2.4003 0.0299 -0.0207 C.ar 1 <0> 0.3159 6 C6 1.2079 -0.6803 -0.0131 C.ar 1 <0> -0.1561 7 Cl1 1.2306 -2.4162 -0.0221 Cl 1 <0> -0.0694 8 Cl2 3.8674 2.3101 -0.0218 Cl 1 <0> -0.0694 9 N1 -1.3093 2.0995 0.0196 N.pl3 1 <0> 0.0690 10 O1 -2.3550 1.4751 0.0212 O.2 1 <0> -0.2129 11 O2 -1.3272 3.3174 0.0263 O.3 1 <0> -0.2131 12 H1 -0.9261 -0.5562 0.0075 H 1 <0> 0.1396 13 H2 1.1519 3.1684 0.0081 H 1 <0> 0.1396 14 O3 3.5875 -0.6324 -0.0351 O.3 1 <0> -0.6214 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 9 10 2 14 9 11 1 @MOLECULE ZINC04507480 21 20 0 0 0 SMALL USER_CHARGES 2-(2-amino-3-sulfanyl-propanoyl)aminoacetic acid @ATOM 1 C1 1.7378 1.8035 -0.0048 C.3 1 <0> -0.1081 2 C2 1.8630 3.3284 0.0021 C.3 1 <0> 0.0368 3 H1 1.2972 3.7432 -0.8321 H 1 <0> 0.1736 4 C3 3.3135 3.7139 -0.1335 C.2 1 <0> 0.4923 5 O1 3.9506 4.0325 0.8481 O.2 1 <0> -0.5369 6 N1 3.9027 3.7048 -1.3456 N.am 1 <0> -0.6640 7 C4 5.3128 4.0796 -1.4774 C.3 1 <0> 0.0677 8 C5 5.7240 3.9871 -2.9243 C.2 1 <0> 0.4559 9 O2 4.9216 3.6433 -3.7596 O.co2 1 <0> -0.6325 10 S1 -0.0162 1.3408 0.0094 S.3 1 <0> -0.2422 11 H2 2.2286 1.3946 0.8783 H 1 <0> 0.1185 12 H3 2.2116 1.4042 -0.9016 H 1 <0> 0.1389 13 H4 3.3931 3.4500 -2.1306 H 1 <0> 0.4174 14 H5 5.4516 5.1016 -1.1249 H 1 <0> 0.0878 15 H6 5.9258 3.4033 -0.8815 H 1 <0> 0.0870 16 H7 1.8399 3.4876 2.0546 H 1 <0> 0.4431 17 H8 1.3437 4.8665 1.2683 H 1 <0> 0.4449 18 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1371 19 O3 6.9818 4.2865 -3.2850 O.co2 1 <0> -0.7361 20 N2 1.3081 3.8484 1.2643 N.4 1 <0> -0.6262 21 H10 0.3305 3.5471 1.3527 H 1 <0> 0.4451 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 13 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 2 16 8 19 1 17 10 18 1 18 16 20 1 19 17 20 1 20 20 21 1 @MOLECULE ZINC12402601 45 48 0 0 0 SMALL USER_CHARGES (8S,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol @ATOM 1 C1 -2.1059 3.4611 -3.2214 C.3 1 <0> -0.1486 2 C2 -3.3323 2.6372 -2.8304 C.3 1 <0> -0.0511 3 C3 -4.0828 3.2791 -1.6839 C.3 1 <0> -0.0969 4 C4 -3.2040 3.2192 -0.4275 C.3 1 <0> -0.1075 5 C5 -2.8481 1.7825 -0.0580 C.3 1 <0> -0.0371 6 H1 -3.7768 1.2545 0.1905 H 1 <0> 0.0773 7 C6 -1.9638 1.7796 1.1623 C.ar 1 <0> -0.0773 8 C7 -2.5325 2.1884 2.3638 C.ar 1 <0> -0.1010 9 C8 -1.7885 2.2082 3.5235 C.ar 1 <0> -0.1472 10 C9 -0.4581 1.8151 3.4945 C.ar 1 <0> 0.1025 11 C10 0.1091 1.4085 2.2989 C.ar 1 <0> -0.1472 12 C11 -0.6430 1.3914 1.1328 C.ar 1 <0> -0.0583 13 C12 0.0370 0.9405 -0.1354 C.3 1 <0> -0.0851 14 C13 -0.7273 1.4972 -1.3443 C.3 1 <0> -0.1138 15 C14 -2.1758 1.0439 -1.2179 C.3 1 <0> -0.0628 16 H2 -2.1564 -0.0321 -0.9445 H 1 <0> 0.0650 17 C15 -3.0006 1.1784 -2.4548 C.3 1 <0> -0.0741 18 H3 -3.9663 0.6614 -2.2568 H 1 <0> 0.0784 19 C16 -2.4770 0.6060 -3.7709 C.3 1 <0> -0.1437 20 C17 -3.3376 1.3149 -4.8518 C.3 1 <0> 0.0662 21 H4 -2.6960 1.7826 -5.5955 H 1 <0> 0.0628 22 C18 -4.1733 2.3918 -4.1042 C.3 1 <0> 0.1169 23 H5 -4.2461 3.3049 -4.6891 H 1 <0> 0.0634 24 O1 -5.4642 1.8896 -3.7645 O.3 1 <0> -0.5465 25 O2 -4.2077 0.3692 -5.4770 O.3 1 <0> -0.5641 26 O3 0.2838 1.8296 4.6327 O.3 1 <0> -0.5000 27 H6 -1.5458 2.9347 -3.9942 H 1 <0> 0.0581 28 H7 -2.4260 4.4312 -3.6017 H 1 <0> 0.0578 29 H8 -1.4711 3.6052 -2.3471 H 1 <0> 0.0720 30 H9 -4.3076 4.3218 -1.9240 H 1 <0> 0.0630 31 H10 -5.0187 2.7459 -1.5006 H 1 <0> 0.0755 32 H11 -2.2942 3.7928 -0.5771 H 1 <0> 0.0645 33 H12 -3.7572 3.6654 0.4042 H 1 <0> 0.0613 34 H13 -3.5686 2.4926 2.3868 H 1 <0> 0.1251 35 H14 -2.2393 2.5278 4.4518 H 1 <0> 0.1275 36 H15 1.1447 1.1026 2.2749 H 1 <0> 0.1263 37 H16 0.0382 -0.1451 -0.1818 H 1 <0> 0.0778 38 H17 1.0564 1.3173 -0.1541 H 1 <0> 0.0760 39 H18 -0.6578 2.5842 -1.3084 H 1 <0> 0.0725 40 H19 -0.2833 1.1161 -2.2600 H 1 <0> 0.0711 41 H20 -1.4253 0.8352 -3.9061 H 1 <0> 0.0732 42 H21 -2.6447 -0.4698 -3.8056 H 1 <0> 0.0722 43 H22 -6.0011 1.6363 -4.5279 H 1 <0> 0.3836 44 H23 -3.7465 -0.3466 -5.9352 H 1 <0> 0.3818 45 H24 0.7406 2.6665 4.7938 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 36 1 27 12 13 1 28 13 14 1 29 13 37 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 41 1 40 19 42 1 41 20 21 1 42 20 22 1 43 20 25 1 44 22 23 1 45 22 24 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE ZINC12402603 45 48 0 0 0 SMALL USER_CHARGES (8S,9R,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol @ATOM 1 C1 1.3056 0.0147 2.1048 C.3 1 <0> -0.1510 2 C2 1.3923 -0.3176 0.6114 C.3 1 <0> -0.0483 3 C3 1.9095 -1.7159 0.3961 C.3 1 <0> -0.1015 4 C4 3.4396 -1.7277 0.2285 C.3 1 <0> -0.1055 5 C5 4.0537 -0.5329 0.9301 C.3 1 <0> -0.0447 6 H1 3.7038 -0.5006 1.9588 H 1 <0> 0.0852 7 C6 5.5546 -0.5639 1.0163 C.ar 1 <0> -0.0781 8 C7 6.2087 -1.7814 1.0785 C.ar 1 <0> -0.1016 9 C8 7.5852 -1.8338 1.1706 C.ar 1 <0> -0.1469 10 C9 8.3131 -0.6537 1.2137 C.ar 1 <0> 0.1015 11 C10 7.6566 0.5626 1.1579 C.ar 1 <0> -0.1488 12 C11 6.2723 0.6179 1.0447 C.ar 1 <0> -0.0593 13 C12 5.6398 1.9830 0.9751 C.3 1 <0> -0.0821 14 C13 4.1124 1.9259 1.0756 C.3 1 <0> -0.1096 15 C14 3.6470 0.7590 0.2148 C.3 1 <0> -0.0690 16 H2 4.2437 0.8016 -0.7233 H 1 <0> 0.0647 17 C15 2.2114 0.7272 -0.1744 C.3 1 <0> -0.0671 18 H3 2.1595 0.4584 -1.2510 H 1 <0> 0.0795 19 C16 1.3811 2.0020 -0.0060 C.3 1 <0> -0.1445 20 C17 -0.0864 1.4990 0.0179 C.3 1 <0> 0.0661 21 H4 -0.5901 1.8514 0.9160 H 1 <0> 0.0629 22 C18 -0.0124 -0.0530 0.0121 C.3 1 <0> 0.1152 23 H5 -0.7767 -0.4835 0.6529 H 1 <0> 0.0637 24 O1 -0.0946 -0.5627 -1.3161 O.3 1 <0> -0.5461 25 O2 -0.7775 1.9594 -1.1448 O.3 1 <0> -0.5643 26 O3 9.6682 -0.6927 1.3096 O.3 1 <0> -0.5004 27 H6 0.4746 -0.5315 2.5509 H 1 <0> 0.0585 28 H7 2.2352 -0.2736 2.5957 H 1 <0> 0.0681 29 H8 1.1455 1.0856 2.2300 H 1 <0> 0.0604 30 H9 1.6346 -2.3454 1.2535 H 1 <0> 0.0606 31 H10 1.4455 -2.1537 -0.4969 H 1 <0> 0.0773 32 H11 3.8383 -2.6534 0.6566 H 1 <0> 0.0654 33 H12 3.6924 -1.7032 -0.8355 H 1 <0> 0.0647 34 H13 5.6470 -2.7032 1.0571 H 1 <0> 0.1281 35 H14 8.0900 -2.7873 1.2083 H 1 <0> 0.1279 36 H15 8.2250 1.4802 1.2008 H 1 <0> 0.1253 37 H16 5.9109 2.4501 0.0273 H 1 <0> 0.0765 38 H17 6.0235 2.5948 1.7918 H 1 <0> 0.0758 39 H18 3.6883 2.8586 0.7063 H 1 <0> 0.0721 40 H19 3.8211 1.7685 2.1127 H 1 <0> 0.0666 41 H20 1.5372 2.6637 -0.8572 H 1 <0> 0.0731 42 H21 1.6298 2.5065 0.9221 H 1 <0> 0.0743 43 H22 -0.9208 -0.3468 -1.7698 H 1 <0> 0.3839 44 H23 -0.8571 2.9215 -1.1999 H 1 <0> 0.3817 45 H24 9.9982 -0.6971 2.2185 H 1 <0> 0.3897 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 36 1 27 12 13 1 28 13 14 1 29 13 37 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 41 1 40 19 42 1 41 20 21 1 42 20 22 1 43 20 25 1 44 22 23 1 45 22 24 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE ZINC17968769 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0159 1.3178 0.0093 C.cat 1 <0> 0.7525 2 N1 1.1607 2.0098 0.0018 N.am 1 <0> -0.6349 3 H1 1.1582 2.9798 0.0073 H 1 <0> 0.4529 4 C2 2.3272 1.3319 -0.0130 C.2 1 <0> 0.6692 5 O1 3.3866 1.9355 -0.0195 O.2 1 <0> -0.4398 6 N2 2.3155 -0.0024 -0.0201 N.2 1 <0> -0.5718 7 C3 1.1635 -0.6624 -0.0126 C.2 1 <0> 0.6744 8 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6119 9 N4 1.1667 -2.0363 -0.0200 N.pl3 1 <0> -0.7697 10 N5 -1.2063 1.9880 0.0299 N.pl3 1 <0> -0.7625 11 H2 2.0078 -2.5193 -0.0306 H 1 <0> 0.4531 12 H3 0.3278 -2.5232 -0.0146 H 1 <0> 0.4310 13 H4 -2.0410 1.4939 0.0393 H 1 <0> 0.4490 14 H5 -1.2168 2.9579 0.0352 H 1 <0> 0.4542 15 H6 -0.8327 -0.4981 0.0073 H 1 <0> 0.4542 @BOND 1 1 8 2 2 1 2 1 3 1 10 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 7 2 9 7 8 1 10 7 9 1 11 8 15 1 12 9 11 1 13 9 12 1 14 10 13 1 15 10 14 1 @MOLECULE ZINC00410077 31 32 0 0 0 SMALL USER_CHARGES phenethyl benzoate @ATOM 1 C1 -7.1736 -0.3984 0.0339 C.ar 1 <0> -0.1186 2 C2 -6.5935 -0.0206 1.2304 C.ar 1 <0> -0.1181 3 C3 -5.4443 0.7476 1.2291 C.ar 1 <0> -0.1126 4 C4 -4.8754 1.1384 0.0314 C.ar 1 <0> -0.0885 5 C5 -5.4588 0.7654 -1.1651 C.ar 1 <0> -0.1126 6 C6 -6.6051 -0.0072 -1.1638 C.ar 1 <0> -0.1181 7 C7 -3.6228 1.9763 0.0300 C.3 1 <0> -0.0785 8 C8 -2.3969 1.0609 0.0192 C.3 1 <0> 0.0738 9 O1 -1.1900 1.8681 0.0178 O.3 1 <0> -0.3533 10 C9 -0.0144 1.2105 0.0087 C.2 1 <0> 0.5099 11 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5038 12 C10 1.2548 1.9665 0.0006 C.ar 1 <0> -0.1284 13 C11 1.2394 3.3627 0.0025 C.ar 1 <0> -0.0621 14 C12 2.4283 4.0623 0.0012 C.ar 1 <0> -0.1335 15 C13 3.6340 3.3837 -0.0139 C.ar 1 <0> -0.0828 16 C14 3.6564 2.0002 -0.0221 C.ar 1 <0> -0.1313 17 C15 2.4750 1.2880 -0.0147 C.ar 1 <0> -0.0551 18 H1 -8.0713 -0.9989 0.0349 H 1 <0> 0.1233 19 H2 -7.0379 -0.3259 2.1662 H 1 <0> 0.1242 20 H3 -4.9910 1.0428 2.1639 H 1 <0> 0.1235 21 H4 -5.0168 1.0744 -2.1008 H 1 <0> 0.1235 22 H5 -7.0585 -0.3021 -2.0986 H 1 <0> 0.1242 23 H6 -3.6023 2.6005 0.9233 H 1 <0> 0.0859 24 H7 -3.6107 2.6102 -0.8566 H 1 <0> 0.0859 25 H8 -2.4175 0.4366 -0.8741 H 1 <0> 0.0740 26 H9 -2.4091 0.4269 0.9058 H 1 <0> 0.0740 27 H10 0.2989 3.8936 0.0095 H 1 <0> 0.1388 28 H11 2.4179 5.1422 0.0075 H 1 <0> 0.1330 29 H12 4.5619 3.9363 -0.0198 H 1 <0> 0.1310 30 H13 4.6010 1.4767 -0.0339 H 1 <0> 0.1343 31 H14 2.4939 0.2082 -0.0210 H 1 <0> 0.1380 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 25 1 18 8 26 1 19 9 10 1 20 10 11 2 21 10 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 31 1 @MOLECULE ZINC00967163 14 13 0 0 0 SMALL USER_CHARGES 2-methylenebutanoic acid @ATOM 1 C1 -2.9644 0.7936 1.4575 C.3 1 <0> -0.1374 2 C2 -2.4688 0.9543 0.0189 C.3 1 <0> -0.0760 3 C3 -1.1740 1.7255 0.0170 C.2 1 <0> -0.1480 4 C4 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1834 5 C5 -1.1939 3.1948 0.0251 C.2 1 <0> 0.4817 6 O1 -0.1498 3.8168 0.0235 O.co2 1 <0> -0.6393 7 H1 -3.1268 1.7773 1.8979 H 1 <0> 0.0620 8 H2 -3.9009 0.2358 1.4589 H 1 <0> 0.0461 9 H3 -2.2187 0.2531 2.0405 H 1 <0> 0.0436 10 H4 -3.2145 1.4948 -0.5640 H 1 <0> 0.0743 11 H5 -2.3064 -0.0294 -0.4215 H 1 <0> 0.0494 12 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0860 13 H7 0.9153 1.6285 0.0021 H 1 <0> 0.1018 14 O2 -2.3704 3.8529 0.0342 O.co2 1 <0> -0.7607 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 4 12 1 11 4 13 1 12 5 6 2 13 5 14 1 @MOLECULE ZINC04416998 57 60 0 0 0 SMALL USER_CHARGES 3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one @ATOM 1 C1 -1.4568 -0.6197 2.2456 C.3 1 <0> -0.1532 2 C2 -1.1531 -1.0073 0.7970 C.3 1 <0> -0.0367 3 C3 -2.3182 -0.5857 -0.0990 C.3 1 <0> -0.1295 4 C4 -2.0162 -0.9722 -1.5482 C.3 1 <0> -0.1505 5 C5 -1.8235 -2.4872 -1.6414 C.3 1 <0> 0.1032 6 H1 -2.7326 -2.9902 -1.3119 H 1 <0> 0.0534 7 C6 -0.6553 -2.9077 -0.7477 C.3 1 <0> -0.1103 8 C7 -0.9561 -2.5235 0.7042 C.3 1 <0> -0.0734 9 H2 -1.8651 -3.0280 1.0316 H 1 <0> 0.0753 10 C8 0.2098 -2.9518 1.5967 C.3 1 <0> -0.1182 11 C9 1.4904 -2.2304 1.1645 C.3 1 <0> -0.1136 12 C10 1.2572 -0.7256 1.3024 C.3 1 <0> -0.0762 13 H3 0.9748 -0.4768 2.3254 H 1 <0> 0.0939 14 C11 0.1277 -0.3134 0.3420 C.3 1 <0> -0.1181 15 H4 0.3506 -0.6023 -0.5891 H 1 <0> 0.0999 16 C12 -0.0330 1.1844 0.3458 C.2 1 <0> 0.3673 17 O1 -1.1279 1.6828 0.4510 O.2 1 <0> -0.4398 18 C13 1.2051 2.0609 0.2087 C.3 1 <0> -0.1504 19 C14 2.2131 1.5516 1.2256 C.3 1 <0> -0.0501 20 C15 2.4924 0.0567 0.9083 C.3 1 <0> -0.0853 21 H5 2.7024 -0.0753 -0.1531 H 1 <0> 0.0857 22 C16 3.7422 -0.2147 1.7552 C.3 1 <0> -0.1118 23 C17 4.5903 1.0691 1.5516 C.3 1 <0> -0.1169 24 C18 3.5981 2.1910 1.1599 C.3 1 <0> -0.1158 25 H6 3.7658 2.5286 0.2337 H 1 <0> 0.0931 26 C19 3.6908 3.3356 2.1358 C.2 1 <0> 0.3565 27 O2 4.1194 3.1469 3.2489 O.2 1 <0> -0.4208 28 C20 3.2487 4.7158 1.7225 C.3 1 <0> 0.0339 29 O3 3.4328 5.6213 2.8125 O.3 1 <0> -0.5551 30 C21 1.6457 1.6854 2.6402 C.3 1 <0> -0.1582 31 O4 -1.5425 -2.8493 -2.9949 O.3 1 <0> -0.5700 32 H7 -1.5853 0.4606 2.3133 H 1 <0> 0.0621 33 H8 -2.3716 -1.1154 2.5702 H 1 <0> 0.0578 34 H9 -0.6298 -0.9280 2.8852 H 1 <0> 0.0620 35 H10 -3.2284 -1.0880 0.2286 H 1 <0> 0.0613 36 H11 -2.4553 0.4936 -0.0325 H 1 <0> 0.1020 37 H12 -2.8480 -0.6717 -2.1854 H 1 <0> 0.0631 38 H13 -1.1067 -0.4691 -1.8765 H 1 <0> 0.0644 39 H14 -0.5157 -3.9866 -0.8161 H 1 <0> 0.0696 40 H15 0.2532 -2.4025 -1.0758 H 1 <0> 0.0737 41 H16 -0.0157 -2.6994 2.6328 H 1 <0> 0.0689 42 H17 0.3546 -4.0288 1.5112 H 1 <0> 0.0658 43 H18 2.3151 -2.5326 1.8101 H 1 <0> 0.0705 44 H19 1.7229 -2.4873 0.1311 H 1 <0> 0.0698 45 H20 1.5631 1.9888 -0.7222 H 1 <0> 0.0936 46 H21 0.9524 3.0996 0.4217 H 1 <0> 0.0893 47 H22 3.4766 -0.3383 2.8051 H 1 <0> 0.0738 48 H23 4.2750 -1.0909 1.3859 H 1 <0> 0.0743 49 H24 5.3156 0.9155 0.7525 H 1 <0> 0.0737 50 H25 5.1036 1.3301 2.4771 H 1 <0> 0.0838 51 H26 3.7931 5.0201 0.9408 H 1 <0> 0.0722 52 H27 2.1951 4.6916 1.4442 H 1 <0> 0.0784 53 H28 3.1683 6.5307 2.6173 H 1 <0> 0.3863 54 H29 2.3157 1.1976 3.3481 H 1 <0> 0.0746 55 H30 1.5528 2.7409 2.8960 H 1 <0> 0.0576 56 H31 0.6643 1.2132 2.6842 H 1 <0> 0.0654 57 H32 -2.2420 -2.6118 -3.6189 H 1 <0> 0.3778 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 7 1 16 5 31 1 17 7 8 1 18 7 39 1 19 7 40 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 43 1 27 11 44 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 2 34 16 18 1 35 18 19 1 36 18 45 1 37 18 46 1 38 19 24 1 39 19 20 1 40 19 30 1 41 20 21 1 42 20 22 1 43 22 23 1 44 22 47 1 45 22 48 1 46 23 24 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 26 1 51 26 27 2 52 26 28 1 53 28 29 1 54 28 51 1 55 28 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 @MOLECULE ZINC18130819 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4239 1.5338 -1.1290 C.3 1 <0> -0.1534 2 C2 -0.3961 0.0040 -1.1290 C.3 1 <0> -0.1259 3 C3 -1.8012 -0.5316 -0.8468 C.3 1 <0> -0.1208 4 C4 -1.7734 -2.0614 -0.8469 C.3 1 <0> -0.1173 5 C5 -3.1785 -2.5970 -0.5647 C.3 1 <0> -0.1456 6 C6 -3.1507 -4.1267 -0.5647 C.3 1 <0> 0.1346 7 H1 -2.4015 -4.4765 0.1455 H 1 <0> 0.1118 8 C7 -4.5052 -4.6538 -0.1664 C.2 1 <0> -0.1780 9 C8 -5.1351 -5.4972 -0.9462 C.2 1 <0> -0.1404 10 C9 -6.4896 -6.0242 -0.5478 C.3 1 <0> -0.1144 11 H2 -6.7925 -5.5901 0.4050 H 1 <0> 0.1096 12 C10 -6.4449 -7.5623 -0.4361 C.3 1 <0> -0.0620 13 H3 -5.6365 -7.9672 -1.0450 H 1 <0> 0.0970 14 C11 -7.8210 -8.0120 -0.9893 C.3 1 <0> 0.1064 15 H4 -7.7713 -9.0323 -1.3696 H 1 <0> 0.0773 16 C12 -8.0590 -7.0055 -2.1423 C.3 1 <0> -0.2173 17 C13 -7.5096 -5.6903 -1.6163 C.2 1 <0> 0.3856 18 O1 -7.8274 -4.5839 -1.9815 O.2 1 <0> -0.4429 19 O2 -8.8343 -7.8937 0.0113 O.3 1 <0> -0.5505 20 C14 -6.2827 -7.9908 1.0237 C.3 1 <0> -0.0863 21 C15 -6.1189 -9.4872 1.0928 C.2 1 <0> -0.1731 22 C16 -5.1055 -10.0059 1.7410 C.2 1 <0> -0.1382 23 C17 -4.2008 -9.1201 2.5582 C.3 1 <0> -0.1047 24 C18 -4.1060 -9.6653 3.9847 C.3 1 <0> -0.0861 25 C19 -3.1874 -8.7660 4.8143 C.3 1 <0> -0.1831 26 C20 -3.0941 -9.3029 6.2193 C.2 1 <0> 0.4876 27 O3 -3.7056 -10.3114 6.5284 O.co2 1 <0> -0.6996 28 O4 -2.4071 -8.7288 7.0469 O.co2 1 <0> -0.7095 29 O5 -2.8226 -4.5971 -1.8736 O.3 1 <0> -0.5567 30 H5 0.5772 1.9154 -1.3300 H 1 <0> 0.0524 31 H6 -1.1084 1.8847 -1.9012 H 1 <0> 0.0521 32 H7 -0.7602 1.8910 -0.1557 H 1 <0> 0.0533 33 H8 -0.0597 -0.3532 -2.1023 H 1 <0> 0.0602 34 H9 0.2884 -0.3469 -0.3568 H 1 <0> 0.0615 35 H10 -2.1375 -0.1744 0.1265 H 1 <0> 0.0607 36 H11 -2.4857 -0.1806 -1.6191 H 1 <0> 0.0591 37 H12 -1.4371 -2.4186 -1.8202 H 1 <0> 0.0676 38 H13 -1.0889 -2.4123 -0.0746 H 1 <0> 0.0631 39 H14 -3.5149 -2.2397 0.4086 H 1 <0> 0.0738 40 H15 -3.8630 -2.2460 -1.3369 H 1 <0> 0.0654 41 H16 -4.9566 -4.3362 0.7619 H 1 <0> 0.1189 42 H17 -4.6837 -5.8148 -1.8745 H 1 <0> 0.1213 43 H18 -7.5167 -7.3148 -3.0358 H 1 <0> 0.1137 44 H19 -9.1243 -6.9149 -2.3547 H 1 <0> 0.0951 45 H20 -9.7141 -8.1632 -0.2861 H 1 <0> 0.3782 46 H21 -5.4020 -7.5088 1.4481 H 1 <0> 0.0798 47 H22 -7.1665 -7.6955 1.5893 H 1 <0> 0.0816 48 H23 -6.8368 -10.1320 0.6079 H 1 <0> 0.1028 49 H24 -4.9185 -11.0684 1.6898 H 1 <0> 0.1055 50 H25 -3.2076 -9.1023 2.1093 H 1 <0> 0.0630 51 H26 -4.6070 -8.1090 2.5819 H 1 <0> 0.0695 52 H27 -5.0991 -9.6831 4.4335 H 1 <0> 0.0585 53 H28 -3.6998 -10.6765 3.9609 H 1 <0> 0.0580 54 H29 -2.1943 -8.7481 4.3655 H 1 <0> 0.0546 55 H30 -3.5936 -7.7548 4.8380 H 1 <0> 0.0541 56 H31 -3.4481 -4.3231 -2.5583 H 1 <0> 0.3719 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 20 1 30 14 15 1 31 14 16 1 32 14 19 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 2 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 2 42 21 48 1 43 22 23 1 44 22 49 1 45 23 24 1 46 23 50 1 47 23 51 1 48 24 25 1 49 24 52 1 50 24 53 1 51 25 26 1 52 25 54 1 53 25 55 1 54 26 27 2 55 26 28 1 56 29 56 1 @MOLECULE ZINC04654893 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4464 1.7411 0.2312 C.3 1 <0> -0.1530 2 C2 0.3287 0.2158 0.2098 C.3 1 <0> -0.0436 3 C3 -1.1458 -0.1839 0.2967 C.3 1 <0> -0.1049 4 C4 -1.7450 0.3531 1.5979 C.3 1 <0> -0.1547 5 C5 -0.9867 -0.2356 2.7896 C.3 1 <0> 0.1051 6 H1 -1.4138 0.1465 3.7168 H 1 <0> 0.0507 7 C6 0.4873 0.1656 2.7035 C.3 1 <0> -0.1101 8 C7 1.0864 -0.3717 1.4024 C.3 1 <0> -0.0679 9 H2 1.0042 -1.4585 1.3851 H 1 <0> 0.0772 10 C8 2.5608 0.0276 1.3184 C.3 1 <0> -0.1184 11 C9 3.1616 -0.5060 0.0161 C.3 1 <0> -0.1123 12 C10 2.4064 0.0879 -1.1739 C.3 1 <0> -0.0762 13 H3 2.4873 1.1748 -1.1560 H 1 <0> 0.0823 14 C11 0.9286 -0.3243 -1.0891 C.3 1 <0> -0.0663 15 H4 0.8661 -1.4124 -1.0803 H 1 <0> 0.0657 16 C12 0.1343 0.1907 -2.2846 C.3 1 <0> -0.1194 17 C13 0.7661 -0.2584 -3.6129 C.3 1 <0> -0.1044 18 C14 2.1949 0.2481 -3.6275 C.3 1 <0> -0.0517 19 C15 2.9702 -0.4467 -2.4770 C.3 1 <0> -0.0773 20 H5 2.8274 -1.5256 -2.5375 H 1 <0> 0.0762 21 C16 4.4229 -0.0666 -2.7834 C.3 1 <0> -0.1140 22 C17 4.5020 -0.2126 -4.3278 C.3 1 <0> -0.1153 23 C18 3.0267 -0.0925 -4.8596 C.3 1 <0> -0.1274 24 H6 2.6712 -1.0187 -5.3111 H 1 <0> 0.1012 25 C19 2.9653 1.0339 -5.8588 C.2 1 <0> 0.3610 26 O1 3.8098 1.8971 -5.8483 O.2 1 <0> -0.4267 27 C20 1.8500 1.0831 -6.8711 C.3 1 <0> 0.0227 28 O2 2.0097 2.2361 -7.7001 O.3 1 <0> -0.5550 29 C21 2.2097 1.7603 -3.3954 C.3 1 <0> -0.1579 30 O3 -1.0950 -1.6603 2.7666 O.3 1 <0> -0.5629 31 H7 1.4969 2.0253 0.1696 H 1 <0> 0.0606 32 H8 -0.0935 2.1591 -0.6185 H 1 <0> 0.0545 33 H9 0.0197 2.1255 1.1576 H 1 <0> 0.0570 34 H10 -1.6863 0.2351 -0.5521 H 1 <0> 0.0624 35 H11 -1.2292 -1.2705 0.2797 H 1 <0> 0.0668 36 H12 -1.6616 1.4398 1.6151 H 1 <0> 0.0732 37 H13 -2.7953 0.0683 1.6590 H 1 <0> 0.0614 38 H14 0.5697 1.2523 2.7200 H 1 <0> 0.0762 39 H15 1.0279 -0.2528 3.5525 H 1 <0> 0.0666 40 H16 2.6445 1.1142 1.3385 H 1 <0> 0.0631 41 H17 3.1001 -0.3939 2.1666 H 1 <0> 0.0597 42 H18 4.2124 -0.2225 -0.0422 H 1 <0> 0.0618 43 H19 3.0764 -1.5924 -0.0050 H 1 <0> 0.0603 44 H20 -0.8848 -0.1916 -2.2271 H 1 <0> 0.0640 45 H21 0.1077 1.2799 -2.2526 H 1 <0> 0.0689 46 H22 0.7578 -1.3465 -3.6782 H 1 <0> 0.0676 47 H23 0.2129 0.1683 -4.4496 H 1 <0> 0.0619 48 H24 4.6243 0.9614 -2.4823 H 1 <0> 0.0701 49 H25 5.1128 -0.7549 -2.2951 H 1 <0> 0.0688 50 H26 5.1420 0.5650 -4.7448 H 1 <0> 0.0828 51 H27 4.8886 -1.1971 -4.5912 H 1 <0> 0.0666 52 H28 1.8794 0.1851 -7.4881 H 1 <0> 0.0792 53 H29 0.8920 1.1374 -6.3539 H 1 <0> 0.0794 54 H30 1.3253 2.3321 -8.3764 H 1 <0> 0.3843 55 H31 1.7100 1.9883 -2.4540 H 1 <0> 0.0729 56 H32 3.2408 2.1114 -3.3538 H 1 <0> 0.0643 57 H33 1.6890 2.2585 -4.2132 H 1 <0> 0.0488 58 H34 -2.0039 -1.9865 2.8175 H 1 <0> 0.3746 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 7 1 16 5 30 1 17 7 8 1 18 7 38 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 42 1 27 11 43 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 44 1 35 16 45 1 36 17 18 1 37 17 46 1 38 17 47 1 39 18 23 1 40 18 19 1 41 18 29 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 48 1 46 21 49 1 47 22 23 1 48 22 50 1 49 22 51 1 50 23 24 1 51 23 25 1 52 25 26 2 53 25 27 1 54 27 28 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 30 58 1 @MOLECULE ZINC30731544 39 39 0 0 0 SMALL USER_CHARGES (4Z)-4-(1,5-dimethylhex-4-enylidene)-1-methyl-cyclohexene @ATOM 1 C1 4.1167 0.8477 -4.5010 C.3 1 <0> -0.1261 2 C2 3.3773 1.4460 -3.3321 C.2 1 <0> -0.1210 3 C3 2.1218 1.6989 -3.4971 C.2 1 <0> -0.1566 4 C4 1.2389 2.3150 -2.4478 C.3 1 <0> -0.0595 5 C5 1.9870 2.3385 -1.1321 C.2 1 <0> -0.1278 6 C6 1.3951 2.0474 -0.0003 C.2 1 <0> -0.1278 7 C7 2.2024 1.9476 1.2683 C.3 1 <0> -0.1157 8 C8 -0.0931 1.8124 0.0332 C.3 1 <0> -0.0779 9 C9 -0.3752 0.3128 -0.0788 C.3 1 <0> -0.0885 10 C10 -1.8634 0.0778 -0.0454 C.2 1 <0> -0.1697 11 C11 -2.4430 -0.5897 -1.0122 C.2 1 <0> -0.1329 12 C12 -1.6216 -1.1225 -2.1578 C.3 1 <0> -0.1200 13 C13 -3.9312 -0.8247 -0.9788 C.3 1 <0> -0.1204 14 C14 3.4536 2.7214 -1.1870 C.3 1 <0> -0.0878 15 C15 4.1637 1.6941 -2.0821 C.3 1 <0> -0.0764 16 H1 3.4244 0.7198 -5.3462 H 1 <0> 0.0597 17 H2 4.5280 -0.1309 -4.2126 H 1 <0> 0.0633 18 H3 4.9374 1.5175 -4.7974 H 1 <0> 0.0640 19 H4 1.6340 1.4614 -4.4540 H 1 <0> 0.1057 20 H5 0.9767 3.3410 -2.7455 H 1 <0> 0.0795 21 H6 0.3212 1.7175 -2.3438 H 1 <0> 0.0816 22 H7 1.5370 1.6969 2.1076 H 1 <0> 0.0604 23 H8 2.6951 2.9110 1.4661 H 1 <0> 0.0646 24 H9 2.9644 1.1621 1.1571 H 1 <0> 0.0643 25 H10 -0.5031 2.1929 0.9803 H 1 <0> 0.0689 26 H11 -0.5665 2.3385 -0.8089 H 1 <0> 0.0700 27 H12 0.0350 -0.0677 -1.0259 H 1 <0> 0.0728 28 H13 0.0981 -0.2133 0.7634 H 1 <0> 0.0697 29 H14 -2.4630 0.4668 0.7908 H 1 <0> 0.1089 30 H15 -2.2780 -1.6506 -2.8651 H 1 <0> 0.0598 31 H16 -0.8625 -1.8189 -1.7720 H 1 <0> 0.0653 32 H17 -1.1248 -0.2869 -2.6725 H 1 <0> 0.0662 33 H18 -4.2318 -1.3987 -1.8677 H 1 <0> 0.0613 34 H19 -4.4551 0.1425 -0.9724 H 1 <0> 0.0649 35 H20 -4.1929 -1.3895 -0.0719 H 1 <0> 0.0648 36 H21 3.5530 3.7328 -1.6079 H 1 <0> 0.0722 37 H22 3.8754 2.7039 -0.1712 H 1 <0> 0.0751 38 H23 4.2724 0.7523 -1.5243 H 1 <0> 0.0733 39 H24 5.1591 2.0810 -2.3458 H 1 <0> 0.0720 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 2 13 5 14 1 14 6 7 1 15 6 8 1 16 7 22 1 17 7 23 1 18 7 24 1 19 8 9 1 20 8 25 1 21 8 26 1 22 9 10 1 23 9 27 1 24 9 28 1 25 10 11 2 26 10 29 1 27 11 12 1 28 11 13 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1 35 14 15 1 36 14 36 1 37 14 37 1 38 15 38 1 39 15 39 1 @MOLECULE ZINC04095573 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0192 0.9165 0.2981 C.3 1 <0> -0.1571 2 C2 -0.0264 -0.5713 -0.0560 C.3 1 <0> -0.0829 3 H1 -1.0645 -0.8941 -0.1355 H 1 <0> 0.0744 4 C3 0.6760 -1.3777 1.0382 C.3 1 <0> -0.1165 5 C4 -0.1049 -1.2491 2.3475 C.3 1 <0> -0.1217 6 C5 0.5975 -2.0556 3.4417 C.3 1 <0> -0.1150 7 C6 -0.1834 -1.9270 4.7510 C.3 1 <0> -0.0981 8 C7 -1.5595 -2.5762 4.5900 C.3 1 <0> -0.1494 9 C8 0.5835 -2.6291 5.8734 C.3 1 <0> -0.1490 10 C9 0.6825 -0.7994 -1.3925 C.3 1 <0> -0.0713 11 H2 1.7261 -0.4922 -1.3241 H 1 <0> 0.0697 12 C10 0.5858 -2.2913 -1.8061 C.3 1 <0> -0.1188 13 C11 -0.0921 -2.3135 -3.2053 C.3 1 <0> -0.1168 14 C12 0.2247 -0.9211 -3.7568 C.3 1 <0> -0.0594 15 H3 1.2628 -0.8584 -4.0832 H 1 <0> 0.0802 16 C13 -0.0219 -0.0343 -2.5015 C.3 1 <0> -0.0509 17 C14 0.4515 1.3632 -2.8254 C.3 1 <0> -0.1075 18 C15 -0.5027 1.9407 -3.8852 C.3 1 <0> -0.1170 19 C16 -0.5424 1.0743 -5.1416 C.3 1 <0> -0.0365 20 H4 0.4239 1.1718 -5.6366 H 1 <0> 0.0658 21 C17 -0.7036 -0.3966 -4.8177 C.2 1 <0> -0.0890 22 C18 -1.5683 -1.1818 -5.3800 C.2 1 <0> -0.1643 23 C19 -2.5309 -0.7175 -6.4340 C.3 1 <0> -0.0832 24 C20 -1.9383 0.4940 -7.1637 C.3 1 <0> -0.0673 25 H5 -1.0461 0.1924 -7.7124 H 1 <0> 0.0748 26 C21 -1.6018 1.5874 -6.1032 C.3 1 <0> -0.0439 27 C22 -1.0758 2.8384 -6.8130 C.3 1 <0> -0.1086 28 C23 -2.1446 3.3824 -7.7615 C.3 1 <0> -0.1501 29 C24 -2.4814 2.3149 -8.8053 C.3 1 <0> 0.1049 30 H6 -1.5818 2.0540 -9.3626 H 1 <0> 0.0474 31 C25 -2.9869 1.0343 -8.1401 C.3 1 <0> -0.1111 32 O1 -3.4697 2.8216 -9.7044 O.3 1 <0> -0.5691 33 C26 -2.8544 1.9721 -5.3132 C.3 1 <0> -0.1512 34 C27 -1.5227 0.0111 -2.2077 C.3 1 <0> -0.1535 35 H7 1.0573 1.2393 0.3777 H 1 <0> 0.0516 36 H8 -0.4812 1.4910 -0.4813 H 1 <0> 0.0647 37 H9 -0.4858 1.0790 1.2503 H 1 <0> 0.0534 38 H10 0.7219 -2.4263 0.7439 H 1 <0> 0.0619 39 H11 1.6870 -0.9953 1.1790 H 1 <0> 0.0585 40 H12 -0.1508 -0.2006 2.6417 H 1 <0> 0.0621 41 H13 -1.1159 -1.6315 2.2067 H 1 <0> 0.0619 42 H14 0.6434 -3.1041 3.1474 H 1 <0> 0.0600 43 H15 1.6085 -1.6732 3.5825 H 1 <0> 0.0596 44 H16 -0.3059 -0.8726 4.9990 H 1 <0> 0.0675 45 H17 -2.1059 -2.0760 3.7904 H 1 <0> 0.0563 46 H18 -1.4370 -3.6305 4.3420 H 1 <0> 0.0531 47 H19 -2.1159 -2.4846 5.5228 H 1 <0> 0.0520 48 H20 1.5638 -2.1666 5.9881 H 1 <0> 0.0532 49 H21 0.0271 -2.5375 6.8062 H 1 <0> 0.0534 50 H22 0.7060 -3.6834 5.6254 H 1 <0> 0.0535 51 H23 1.5825 -2.7285 -1.8660 H 1 <0> 0.0613 52 H24 -0.0219 -2.8405 -1.0869 H 1 <0> 0.0661 53 H25 0.3470 -3.0874 -3.8350 H 1 <0> 0.0623 54 H26 -1.1686 -2.4557 -3.1108 H 1 <0> 0.0708 55 H27 0.4248 1.9805 -1.9275 H 1 <0> 0.0699 56 H28 1.4666 1.3278 -3.2211 H 1 <0> 0.0599 57 H29 -1.5061 2.0024 -3.4642 H 1 <0> 0.0769 58 H30 -0.1696 2.9429 -4.1550 H 1 <0> 0.0603 59 H31 -1.5972 -2.2178 -5.0763 H 1 <0> 0.1060 60 H32 -2.7050 -1.5227 -7.1478 H 1 <0> 0.0685 61 H33 -3.4741 -0.4350 -5.9663 H 1 <0> 0.0750 62 H34 -0.8281 3.5984 -6.0720 H 1 <0> 0.0674 63 H35 -0.1819 2.5833 -7.3822 H 1 <0> 0.0618 64 H36 -3.0411 3.6331 -7.1946 H 1 <0> 0.0751 65 H37 -1.7676 4.2745 -8.2616 H 1 <0> 0.0641 66 H38 -3.2196 0.2698 -8.8814 H 1 <0> 0.0717 67 H39 -3.8926 1.2938 -7.5921 H 1 <0> 0.0691 68 H40 -3.1944 3.6139 -10.1857 H 1 <0> 0.3781 69 H41 -2.6049 2.7520 -4.5937 H 1 <0> 0.0604 70 H42 -3.6174 2.3408 -5.9988 H 1 <0> 0.0588 71 H43 -3.2332 1.0975 -4.7843 H 1 <0> 0.0589 72 H44 -1.7031 0.6371 -1.3338 H 1 <0> 0.0595 73 H45 -2.0488 0.4267 -3.0671 H 1 <0> 0.0648 74 H46 -1.8855 -0.9981 -2.0128 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 59 1 52 23 24 1 53 23 60 1 54 23 61 1 55 24 25 1 56 24 31 1 57 24 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC12494276 77 80 0 0 0 SMALL USER_CHARGES 2-[[(4R)-4-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid @ATOM 1 C1 -2.2519 6.8451 7.3070 C.3 1 <0> -0.1544 2 C2 -2.9813 7.4193 6.0909 C.3 1 <0> -0.0786 3 H1 -3.9898 7.0083 6.0446 H 1 <0> 0.0695 4 C3 -2.2200 7.0473 4.8169 C.3 1 <0> -0.1228 5 C4 -2.2120 5.5260 4.6535 C.3 1 <0> -0.1404 6 C5 -1.4622 5.1596 3.3987 C.2 1 <0> 0.5038 7 O1 -0.9815 6.0295 2.7036 O.2 1 <0> -0.5421 8 N1 -1.3257 3.8652 3.0489 N.am 1 <0> -0.7253 9 C6 -0.5967 3.5089 1.8291 C.3 1 <0> 0.1346 10 C7 -0.5887 1.9877 1.6657 C.3 1 <0> -0.6908 11 S1 0.3139 1.5466 0.1553 S.o2 1 <0> 2.6433 12 O2 1.6936 1.8531 0.3024 O.2 1 <0> -1.0488 13 O3 -0.4066 1.9810 -0.9899 O.2 1 <0> -1.0489 14 C8 -3.0563 8.9384 6.2133 C.3 1 <0> -0.0732 15 H2 -2.0625 9.3755 6.0881 H 1 <0> 0.0690 16 C9 -3.6361 9.3388 7.5941 C.3 1 <0> -0.1228 17 C10 -4.9944 10.0377 7.3179 C.3 1 <0> -0.1172 18 C11 -5.3742 9.5068 5.9289 C.3 1 <0> -0.0777 19 H3 -5.7172 8.4709 6.0351 H 1 <0> 0.0823 20 C12 -4.0161 9.5455 5.1894 C.3 1 <0> -0.0511 21 C13 -4.1867 8.8198 3.8758 C.3 1 <0> -0.1133 22 C14 -5.2575 9.5232 3.0356 C.3 1 <0> -0.1139 23 C15 -6.5805 9.7457 3.7604 C.3 1 <0> -0.0571 24 H4 -7.1076 10.5431 3.1754 H 1 <0> 0.0511 25 C16 -6.3916 10.3105 5.1600 C.3 1 <0> -0.0618 26 H5 -6.0408 11.3543 5.0706 H 1 <0> 0.0613 27 C17 -7.7092 10.3822 5.9336 C.3 1 <0> -0.1187 28 C18 -8.3263 8.9811 5.9743 C.3 1 <0> -0.1083 29 C19 -8.7057 8.6136 4.5403 C.3 1 <0> -0.0642 30 H6 -9.3319 9.4392 4.1462 H 1 <0> 0.0562 31 C20 -7.4729 8.5128 3.6553 C.3 1 <0> -0.0311 32 C21 -6.6791 7.2434 3.9371 C.3 1 <0> -0.1055 33 C22 -7.5588 5.9988 3.8416 C.3 1 <0> -0.1555 34 C23 -8.7289 6.1016 4.8158 C.3 1 <0> 0.1123 35 H7 -9.3689 5.2180 4.6886 H 1 <0> 0.0426 36 C24 -9.5524 7.3498 4.5244 C.3 1 <0> -0.1046 37 O4 -8.2484 6.1177 6.1592 O.3 1 <0> -0.5588 38 C25 -7.9753 8.4469 2.1915 C.3 1 <0> -0.1542 39 C26 -3.5631 10.9868 4.9279 C.3 1 <0> -0.1433 40 H8 -2.7942 7.1101 8.2146 H 1 <0> 0.0576 41 H9 -2.1983 5.7599 7.2196 H 1 <0> 0.0541 42 H10 -1.2434 7.2561 7.3533 H 1 <0> 0.0534 43 H11 -1.1947 7.4105 4.8872 H 1 <0> 0.0664 44 H12 -2.7086 7.5027 3.9556 H 1 <0> 0.0953 45 H13 -3.2373 5.1628 4.5832 H 1 <0> 0.0878 46 H14 -1.7234 5.0706 5.5148 H 1 <0> 0.0906 47 H15 -1.7101 3.1694 3.6049 H 1 <0> 0.3992 48 H16 0.4285 3.8722 1.8994 H 1 <0> 0.0753 49 H17 -1.0854 3.9643 0.9678 H 1 <0> 0.0752 50 H18 -1.6140 1.6244 1.5954 H 1 <0> 0.1119 51 H19 -0.1001 1.5323 2.5270 H 1 <0> 0.1121 52 H20 -3.7928 8.4473 8.2032 H 1 <0> 0.0694 53 H21 -2.9569 10.0223 8.1025 H 1 <0> 0.0578 54 H22 -5.7389 9.7307 8.0561 H 1 <0> 0.0587 55 H23 -4.8906 11.1192 7.3150 H 1 <0> 0.0622 56 H24 -4.4730 7.7814 4.0407 H 1 <0> 0.0782 57 H25 -3.2344 8.8324 3.3300 H 1 <0> 0.0669 58 H26 -5.4296 8.9245 2.1329 H 1 <0> 0.0602 59 H27 -4.8772 10.4901 2.6902 H 1 <0> 0.0554 60 H28 -7.5195 10.7283 6.9466 H 1 <0> 0.0606 61 H29 -8.3892 11.0648 5.4279 H 1 <0> 0.0541 62 H30 -7.5999 8.2769 6.3682 H 1 <0> 0.0847 63 H31 -9.2161 8.9938 6.6014 H 1 <0> 0.0519 64 H32 -6.2252 7.2867 4.9236 H 1 <0> 0.0754 65 H33 -5.8838 7.1506 3.1850 H 1 <0> 0.0646 66 H34 -6.9561 5.1208 4.1039 H 1 <0> 0.0597 67 H35 -7.9282 5.8647 2.8273 H 1 <0> 0.0708 68 H36 -10.3373 7.4388 5.2888 H 1 <0> 0.0641 69 H37 -10.0504 7.2419 3.5577 H 1 <0> 0.0714 70 H38 -7.7178 5.3449 6.3965 H 1 <0> 0.3727 71 H39 -8.5435 9.3482 1.9614 H 1 <0> 0.0502 72 H40 -7.1219 8.3735 1.5174 H 1 <0> 0.0560 73 H41 -8.6140 7.5727 2.0656 H 1 <0> 0.0552 74 H42 -2.5546 10.9813 4.5145 H 1 <0> 0.0519 75 H43 -4.2437 11.4586 4.2192 H 1 <0> 0.0563 76 H44 -3.5691 11.5450 5.8641 H 1 <0> 0.0529 77 O5 0.2579 0.0268 0.0959 O.3 1 <0> -1.0820 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 50 1 23 10 51 1 24 11 12 2 25 11 13 2 26 11 77 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 52 1 32 16 53 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 39 1 41 21 22 1 42 21 56 1 43 21 57 1 44 22 23 1 45 22 58 1 46 22 59 1 47 23 24 1 48 23 31 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 60 1 54 27 61 1 55 28 29 1 56 28 62 1 57 28 63 1 58 29 30 1 59 29 36 1 60 29 31 1 61 31 32 1 62 31 38 1 63 32 33 1 64 32 64 1 65 32 65 1 66 33 34 1 67 33 66 1 68 33 67 1 69 34 35 1 70 34 36 1 71 34 37 1 72 36 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 @MOLECULE ZINC02018621 24 25 0 0 0 SMALL USER_CHARGES 2,4-dihydroxy-8-methoxy-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one @ATOM 1 C1 2.3062 -0.3101 -0.0199 C.3 1 <0> 0.0243 2 O1 2.3651 1.1177 -0.0137 O.3 1 <0> -0.3094 3 C2 1.1802 1.7843 0.0004 C.ar 1 <0> 0.1492 4 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.2002 5 C4 -1.2200 1.7493 0.0173 C.ar 1 <0> -0.0564 6 C5 -1.2376 3.1341 0.0296 C.ar 1 <0> 0.0675 7 C6 -0.0404 3.8481 0.0216 C.ar 1 <0> 0.1375 8 C7 1.1665 3.1716 0.0075 C.ar 1 <0> -0.1401 9 O2 -0.0726 5.2076 0.0266 O.3 1 <0> -0.3284 10 C8 -1.1669 5.8275 -0.6540 C.3 1 <0> 0.2819 11 H1 -1.0216 5.7378 -1.7305 H 1 <0> 0.1121 12 C9 -2.4557 5.1500 -0.2633 C.2 1 <0> 0.4818 13 O3 -3.4897 5.7832 -0.2264 O.2 1 <0> -0.4863 14 N1 -2.4542 3.8350 0.0460 N.am 1 <0> -0.4045 15 O4 -3.6606 3.1737 0.3809 O.3 1 <0> -0.3042 16 O5 -1.2283 7.2095 -0.2958 O.3 1 <0> -0.5065 17 H2 1.7860 -0.6562 0.8733 H 1 <0> 0.0599 18 H3 1.7697 -0.6477 -0.9066 H 1 <0> 0.0598 19 H4 3.3179 -0.7154 -0.0311 H 1 <0> 0.1052 20 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1432 21 H6 -2.1477 1.1964 0.0192 H 1 <0> 0.1456 22 H7 2.0956 3.7222 0.0018 H 1 <0> 0.1553 23 H8 -4.4405 3.7451 0.3628 H 1 <0> 0.4064 24 H9 -0.4309 7.7093 -0.5182 H 1 <0> 0.4063 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 14 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 22 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 16 1 21 12 13 2 22 12 14 am 23 14 15 1 24 15 23 1 25 16 24 1 @MOLECULE ZINC00967796 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1486 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0865 3 H1 0.5122 -0.3558 -0.8947 H 1 <0> 0.0745 4 C3 -1.4328 -0.5338 0.0136 C.3 1 <0> -0.1219 5 C4 -1.4229 -2.0602 -0.0845 C.3 1 <0> -0.1113 6 C5 -0.7363 -2.6455 1.1540 C.3 1 <0> -0.1332 7 H2 -1.3275 -2.4195 2.0415 H 1 <0> 0.1033 8 C6 0.6349 -2.0203 1.2843 C.2 1 <0> 0.3632 9 O1 1.6189 -2.7078 1.4169 O.2 1 <0> -0.4472 10 C7 0.7425 -0.5120 1.2437 C.3 1 <0> -0.1665 11 C8 -0.6016 -4.1616 0.9987 C.3 1 <0> -0.0828 12 C9 0.0841 -4.7422 2.2371 C.3 1 <0> -0.1638 13 C10 -1.9909 -4.7841 0.8462 C.3 1 <0> -0.1499 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0575 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0597 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0578 17 H6 -1.9224 -0.2335 0.9399 H 1 <0> 0.0688 18 H7 -1.9787 -0.1198 -0.8342 H 1 <0> 0.0720 19 H8 -2.4476 -2.4276 -0.1399 H 1 <0> 0.0784 20 H9 -0.8789 -2.3635 -0.9791 H 1 <0> 0.0673 21 H10 1.7915 -0.2209 1.1890 H 1 <0> 0.0883 22 H11 0.2884 -0.0884 2.1395 H 1 <0> 0.0981 23 H12 -0.0045 -4.3846 0.1145 H 1 <0> 0.0718 24 H13 -0.5130 -4.5192 3.1212 H 1 <0> 0.0482 25 H14 0.1801 -5.8223 2.1264 H 1 <0> 0.0530 26 H15 1.0739 -4.2987 2.3458 H 1 <0> 0.0802 27 H16 -2.4795 -4.3704 -0.0361 H 1 <0> 0.0576 28 H17 -1.8950 -5.8642 0.7355 H 1 <0> 0.0568 29 H18 -2.5881 -4.5610 1.7303 H 1 <0> 0.0551 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 13 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC02018620 24 25 0 0 0 SMALL USER_CHARGES 2,4-dihydroxy-8-methoxy-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one @ATOM 1 C1 4.7836 5.4358 0.3075 C.3 1 <0> 0.0245 2 O1 4.8116 4.0492 -0.0370 O.3 1 <0> -0.3100 3 C2 3.6247 3.3861 -0.0251 C.ar 1 <0> 0.1472 4 C3 2.4591 4.0593 0.3112 C.ar 1 <0> -0.1993 5 C4 1.2498 3.3893 0.3247 C.ar 1 <0> -0.0588 6 C5 1.2028 2.0434 0.0015 C.ar 1 <0> 0.0747 7 C6 2.3726 1.3651 -0.3371 C.ar 1 <0> 0.1300 8 C7 3.5816 2.0380 -0.3498 C.ar 1 <0> -0.1400 9 O2 2.3121 0.0437 -0.6523 O.3 1 <0> -0.3166 10 C8 1.3209 -0.7341 0.0239 C.3 1 <0> 0.2699 11 H1 1.2114 -1.6960 -0.4769 H 1 <0> 0.1610 12 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4928 13 O3 -1.0385 -0.6271 -0.0217 O.2 1 <0> -0.4984 14 N1 -0.0162 1.3467 0.0094 N.am 1 <0> -0.3968 15 O4 -1.2458 2.0490 0.0191 O.3 1 <0> -0.3055 16 O5 1.7248 -0.9460 1.3781 O.3 1 <0> -0.5520 17 H2 4.1420 5.9712 -0.3923 H 1 <0> 0.0595 18 H3 4.3939 5.5510 1.3189 H 1 <0> 0.0595 19 H4 5.7936 5.8427 0.2587 H 1 <0> 0.1050 20 H5 2.4965 5.1089 0.5627 H 1 <0> 0.1426 21 H6 0.3433 3.9145 0.5872 H 1 <0> 0.1447 22 H7 4.4895 1.5149 -0.6113 H 1 <0> 0.1540 23 H8 -2.0255 1.4770 0.0197 H 1 <0> 0.4064 24 H9 2.5674 -1.4117 1.4689 H 1 <0> 0.4057 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 14 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 22 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 16 1 21 12 13 2 22 12 14 am 23 14 15 1 24 15 23 1 25 16 24 1 @MOLECULE ZINC01686994 23 24 0 0 0 SMALL USER_CHARGES 2-aminonaphthalene-1-sulfonic acid @ATOM 1 C1 0.0057 1.1104 -0.5140 C.ar 1 <0> -0.1502 2 C2 -1.2048 1.7930 -0.6208 C.ar 1 <0> -0.1051 3 C3 -1.2613 3.1451 -0.4771 C.ar 1 <0> -0.1369 4 C4 -0.0814 3.8684 -0.2288 C.ar 1 <0> 0.0666 5 C5 1.1508 3.1746 -0.1260 C.ar 1 <0> -0.1197 6 C6 1.1678 1.7771 -0.2743 C.ar 1 <0> -0.0929 7 C7 2.3328 3.8937 0.1217 C.ar 1 <0> -0.0429 8 C8 2.2876 5.2452 0.2601 C.ar 1 <0> -0.1881 9 C9 1.0754 5.9383 0.1605 C.ar 1 <0> 0.3098 10 C10 -0.1018 5.2644 -0.0816 C.ar 1 <0> -0.7529 11 S1 -1.6211 6.1481 -0.2060 S.o2 1 <0> 2.7065 12 O1 -1.7257 6.5884 -1.5530 O.2 1 <0> -1.0604 13 O2 -2.6133 5.3386 0.4102 O.2 1 <0> -1.0522 14 N1 1.0591 7.3266 0.3075 N.pl3 1 <0> -0.8602 15 H1 0.0224 0.0366 -0.6275 H 1 <0> 0.1146 16 H2 -2.1118 1.2403 -0.8161 H 1 <0> 0.1193 17 H3 -2.2070 3.6604 -0.5576 H 1 <0> 0.1510 18 H4 2.0986 1.2348 -0.1982 H 1 <0> 0.1175 19 H5 3.2757 3.3731 0.2019 H 1 <0> 0.1242 20 H6 3.1995 5.7919 0.4500 H 1 <0> 0.1219 21 H7 1.7977 7.7765 0.7468 H 1 <0> 0.3915 22 H8 0.3091 7.8413 -0.0296 H 1 <0> 0.4172 23 O3 -1.4859 7.3985 0.6512 O.3 1 <0> -1.0786 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 18 1 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 14 1 19 10 11 1 20 11 12 2 21 11 13 2 22 11 23 1 23 14 21 1 24 14 22 1 @MOLECULE ZINC00967799 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1240 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1220 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1632 4 C4 0.0134 -2.0959 -1.3126 C.3 1 <0> -0.0868 5 C5 0.4423 -2.7708 -0.0079 C.3 1 <0> -0.1126 6 H1 1.5013 -2.5839 0.1703 H 1 <0> 0.0793 7 C6 -0.3860 -2.1791 1.1395 C.3 1 <0> -0.1109 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> -0.0859 9 C8 0.1950 -4.2777 -0.1028 C.3 1 <0> 0.1308 10 C9 1.0063 -4.8556 -1.2641 C.3 1 <0> -0.1815 11 C10 0.6251 -4.9484 1.2033 C.3 1 <0> -0.1425 12 O1 -1.1956 -4.5189 -0.3267 O.3 1 <0> -0.5577 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0651 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0614 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0620 16 H5 -0.0002 0.0053 -2.0358 H 1 <0> 0.1027 17 H6 -0.9866 -2.4350 -1.5829 H 1 <0> 0.0708 18 H7 0.7109 -2.3661 -2.1054 H 1 <0> 0.0727 19 H8 -1.4464 -2.2381 0.8943 H 1 <0> 0.0693 20 H9 -0.1878 -2.7322 2.0576 H 1 <0> 0.0695 21 H10 1.0294 -0.6673 1.7425 H 1 <0> 0.0722 22 H11 -0.6729 -0.2294 2.0066 H 1 <0> 0.0714 23 H12 2.0670 -4.6716 -1.0933 H 1 <0> 0.0655 24 H13 0.8301 -5.9291 -1.3317 H 1 <0> 0.0636 25 H14 0.6999 -4.3778 -2.1947 H 1 <0> 0.0604 26 H15 0.0471 -4.5367 2.0307 H 1 <0> 0.0663 27 H16 0.4489 -6.0219 1.1357 H 1 <0> 0.0625 28 H17 1.6858 -4.7644 1.3741 H 1 <0> 0.0690 29 H18 -1.5378 -4.1219 -1.1393 H 1 <0> 0.3726 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 21 1 19 8 22 1 20 9 10 1 21 9 11 1 22 9 12 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 @MOLECULE ZINC12494280 77 80 0 0 0 SMALL USER_CHARGES 2-[[(4R)-4-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid @ATOM 1 C1 -2.2866 1.0589 6.2310 C.3 1 <0> -0.1559 2 C2 -0.9015 1.7059 6.1692 C.3 1 <0> -0.0871 3 H1 -1.0080 2.7903 6.1409 H 1 <0> 0.0775 4 C3 -0.1730 1.2319 4.9101 C.3 1 <0> -0.1009 5 C4 -0.9128 1.7402 3.6710 C.3 1 <0> -0.1414 6 C5 -0.1952 1.2733 2.4308 C.2 1 <0> 0.5037 7 O1 0.8091 0.6004 2.5283 O.2 1 <0> -0.5430 8 N1 -0.6694 1.6037 1.2132 N.am 1 <0> -0.7252 9 C6 0.0282 1.1499 0.0075 C.3 1 <0> 0.1342 10 C7 -0.7116 1.6581 -1.2315 C.3 1 <0> -0.6908 11 S1 0.1522 1.0962 -2.7244 S.o2 1 <0> 2.6437 12 O2 1.4161 1.7372 -2.8292 O.2 1 <0> -1.0489 13 O3 0.0430 -0.3149 -2.8512 O.2 1 <0> -1.0490 14 C8 -0.0959 1.3048 7.4059 C.3 1 <0> -0.0715 15 H2 -0.0377 0.2220 7.4916 H 1 <0> 0.0696 16 C9 1.3231 1.9243 7.3472 C.3 1 <0> -0.1212 17 C10 1.4865 2.7720 8.6399 C.3 1 <0> -0.1170 18 C11 0.4832 2.1085 9.5926 C.3 1 <0> -0.0794 19 H3 0.8924 1.1365 9.8958 H 1 <0> 0.0804 20 C12 -0.7366 1.8982 8.6648 C.3 1 <0> -0.0532 21 C13 -1.7137 1.0042 9.3954 C.3 1 <0> -0.1108 22 C14 -2.1576 1.6819 10.6928 C.3 1 <0> -0.1083 23 C15 -1.0118 2.1526 11.5830 C.3 1 <0> -0.0576 24 H4 -1.4655 2.9055 12.2764 H 1 <0> 0.0512 25 C16 0.0652 2.8963 10.8060 C.3 1 <0> -0.0611 26 H5 -0.3470 3.8700 10.4866 H 1 <0> 0.0627 27 C17 1.2801 3.2231 11.6759 C.3 1 <0> -0.1190 28 C18 1.8146 1.9215 12.2810 C.3 1 <0> -0.1089 29 C19 0.7448 1.3952 13.2369 C.3 1 <0> -0.0651 30 H6 0.4880 2.2193 13.9294 H 1 <0> 0.0569 31 C20 -0.5217 1.0206 12.4802 C.3 1 <0> -0.0316 32 C21 -0.3369 -0.2656 11.6855 C.3 1 <0> -0.1052 33 C22 0.1531 -1.4070 12.5747 C.3 1 <0> -0.1542 34 C23 1.4683 -1.0244 13.2476 C.3 1 <0> 0.1116 35 H7 1.7680 -1.8403 13.9186 H 1 <0> 0.0420 36 C24 1.2931 0.2464 14.0698 C.3 1 <0> -0.1051 37 O4 2.4904 -0.8527 12.2669 O.3 1 <0> -0.5577 38 C25 -1.6236 0.7766 13.5394 C.3 1 <0> -0.1529 39 C26 -1.4050 3.2190 8.2878 C.3 1 <0> -0.1467 40 H8 -2.8392 1.4637 7.0790 H 1 <0> 0.0617 41 H9 -2.8284 1.2716 5.3094 H 1 <0> 0.0534 42 H10 -2.1791 -0.0193 6.3487 H 1 <0> 0.0532 43 H11 -0.1448 0.1424 4.8950 H 1 <0> 0.0678 44 H12 0.8449 1.6217 4.9108 H 1 <0> 0.0727 45 H13 -0.9409 2.8297 3.6861 H 1 <0> 0.0896 46 H14 -1.9307 1.3504 3.6702 H 1 <0> 0.0921 47 H15 -1.4726 2.1419 1.1352 H 1 <0> 0.3997 48 H16 0.0564 0.0603 -0.0075 H 1 <0> 0.0754 49 H17 1.0462 1.5396 0.0083 H 1 <0> 0.0755 50 H18 -1.7295 1.2683 -1.2323 H 1 <0> 0.1121 51 H19 -0.7397 2.7477 -1.2164 H 1 <0> 0.1122 52 H20 2.0733 1.1326 7.3275 H 1 <0> 0.0610 53 H21 1.4240 2.5565 6.4668 H 1 <0> 0.0671 54 H22 1.2426 3.8144 8.4627 H 1 <0> 0.0639 55 H23 2.5015 2.6776 9.0315 H 1 <0> 0.0593 56 H24 -2.5885 0.8286 8.7570 H 1 <0> 0.0602 57 H25 -1.2443 0.0410 9.5993 H 1 <0> 0.0685 58 H26 -2.7943 2.5426 10.4581 H 1 <0> 0.0550 59 H27 -2.7904 0.9802 11.2480 H 1 <0> 0.0576 60 H28 0.9832 3.9006 12.4738 H 1 <0> 0.0540 61 H29 2.0521 3.6848 11.0645 H 1 <0> 0.0620 62 H30 2.7340 2.1228 12.8269 H 1 <0> 0.0531 63 H31 1.9981 1.2040 11.4863 H 1 <0> 0.0850 64 H32 -1.3037 -0.5613 11.2595 H 1 <0> 0.0629 65 H33 0.3727 -0.1172 10.8753 H 1 <0> 0.0765 66 H34 -0.5922 -1.6588 13.3250 H 1 <0> 0.0692 67 H35 0.3208 -2.2924 11.9490 H 1 <0> 0.0585 68 H36 0.6314 0.0454 14.9164 H 1 <0> 0.0710 69 H37 2.2698 0.5387 14.4796 H 1 <0> 0.0650 70 H38 2.6664 -1.6439 11.7395 H 1 <0> 0.3734 71 H39 -2.5521 0.4992 13.0405 H 1 <0> 0.0542 72 H40 -1.3148 -0.0286 14.2061 H 1 <0> 0.0547 73 H41 -1.7798 1.6873 14.1176 H 1 <0> 0.0506 74 H42 -2.2434 3.0240 7.6190 H 1 <0> 0.0621 75 H43 -1.7668 3.7135 9.1893 H 1 <0> 0.0514 76 H44 -0.6819 3.8619 7.7860 H 1 <0> 0.0555 77 O5 -0.6635 1.6544 -3.8818 O.3 1 <0> -1.0821 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 50 1 23 10 51 1 24 11 12 2 25 11 13 2 26 11 77 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 52 1 32 16 53 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 39 1 41 21 22 1 42 21 56 1 43 21 57 1 44 22 23 1 45 22 58 1 46 22 59 1 47 23 24 1 48 23 31 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 60 1 54 27 61 1 55 28 29 1 56 28 62 1 57 28 63 1 58 29 30 1 59 29 36 1 60 29 31 1 61 31 32 1 62 31 38 1 63 32 33 1 64 32 64 1 65 32 65 1 66 33 34 1 67 33 66 1 68 33 67 1 69 34 35 1 70 34 36 1 71 34 37 1 72 36 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 @MOLECULE ZINC00967800 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1246 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1660 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1398 4 C4 0.0134 -2.0959 -1.3126 C.3 1 <0> -0.0854 5 C5 0.4423 -2.7708 -0.0079 C.3 1 <0> -0.0500 6 H1 1.5013 -2.5839 0.1703 H 1 <0> 0.0785 7 C6 -0.3860 -2.1791 1.1395 C.3 1 <0> -0.1028 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> 0.1441 9 H2 1.0294 -0.6673 1.7425 H 1 <0> 0.0631 10 O1 -0.8897 -0.0784 2.2190 O.3 1 <0> -0.5611 11 C8 0.1987 -4.2550 -0.1014 C.2 1 <0> -0.1191 12 C9 1.1989 -5.0920 0.0217 C.2 1 <0> -0.1933 13 C10 -1.1956 -4.7764 -0.3364 C.3 1 <0> -0.1228 14 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0671 15 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0663 16 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0630 17 H6 -0.0002 0.0053 -2.0358 H 1 <0> 0.1072 18 H7 -0.9866 -2.4350 -1.5829 H 1 <0> 0.0796 19 H8 0.7109 -2.3661 -2.1054 H 1 <0> 0.0750 20 H9 -1.4464 -2.2381 0.8943 H 1 <0> 0.0771 21 H10 -0.1878 -2.7322 2.0576 H 1 <0> 0.0737 22 H11 -0.6888 0.8518 2.3907 H 1 <0> 0.3769 23 H12 2.1981 -4.7184 0.1901 H 1 <0> 0.0970 24 H13 1.0243 -6.1557 -0.0453 H 1 <0> 0.0993 25 H14 -1.3749 -4.8639 -1.4080 H 1 <0> 0.0678 26 H15 -1.3009 -5.7556 0.1308 H 1 <0> 0.0641 27 H16 -1.9194 -4.0868 0.0980 H 1 <0> 0.0651 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 11 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 1 19 8 10 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC00160784 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0534 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3881 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0474 4 C3 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0083 5 C4 2.1588 -0.0534 -1.1571 C.3 1 <0> -0.0991 6 C5 2.8641 -0.5394 -2.3970 C.ar 1 <0> -0.1205 7 C6 3.4591 -1.7874 -2.4081 C.ar 1 <0> -0.0912 8 C7 4.1067 -2.2351 -3.5433 C.ar 1 <0> -0.1424 9 C8 4.1594 -1.4313 -4.6729 C.ar 1 <0> 0.1262 10 C9 3.5613 -0.1797 -4.6593 C.ar 1 <0> -0.1425 11 C10 2.9104 0.2612 -3.5233 C.ar 1 <0> -0.0914 12 O1 4.7963 -1.8693 -5.7907 O.3 1 <0> -0.4966 13 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1246 14 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1227 15 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1251 16 H4 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1219 17 H5 -1.3613 -1.6024 0.0065 H 1 <0> 0.1234 18 H6 -1.8863 -0.1610 0.9092 H 1 <0> 0.1250 19 H7 0.6270 -1.5648 -1.2578 H 1 <0> 0.1321 20 H8 0.2158 -0.0447 -2.0875 H 1 <0> 0.1310 21 H9 2.2214 1.0336 -1.1059 H 1 <0> 0.0958 22 H10 2.6326 -0.4865 -0.2761 H 1 <0> 0.0956 23 H11 3.4178 -2.4127 -1.5285 H 1 <0> 0.1293 24 H12 4.5719 -3.2097 -3.5513 H 1 <0> 0.1363 25 H13 3.6010 0.4479 -5.5373 H 1 <0> 0.1362 26 H14 2.4408 1.2338 -3.5136 H 1 <0> 0.1288 27 H15 4.2265 -2.3535 -6.4038 H 1 <0> 0.3996 28 H16 0.4901 -0.3383 0.8195 H 1 <0> 0.4272 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 11 ar 18 6 7 ar 19 7 8 ar 20 7 23 1 21 8 9 ar 22 8 24 1 23 9 10 ar 24 9 12 1 25 10 11 ar 26 10 25 1 27 11 26 1 28 12 27 1 @MOLECULE ZINC62234568 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4480 1.4960 0.1304 C.3 1 <0> -0.1214 2 C2 0.4148 -0.0079 0.1079 C.2 1 <0> -0.1482 3 C3 0.3312 -0.6645 -1.0184 C.2 1 <0> -0.1460 4 C4 0.3665 0.0554 -2.3421 C.3 1 <0> -0.0866 5 C5 1.0762 -0.8416 -3.3561 C.3 1 <0> -0.0261 6 C6 2.5285 -0.4942 -3.4802 C.2 1 <0> -0.1503 7 C7 3.3336 -0.3417 -2.4657 C.2 1 <0> -0.1416 8 C8 2.9016 -0.4607 -1.0364 C.3 1 <0> -0.1236 9 C9 2.8880 -1.8882 -0.5704 C.2 1 <0> -0.0951 10 C10 2.4791 -2.1845 0.6414 C.2 1 <0> -0.1829 11 C11 2.0396 -1.1123 1.6003 C.3 1 <0> -0.0841 12 C12 0.5566 -0.7875 1.3944 C.3 1 <0> -0.0765 13 C13 3.3541 -2.9957 -1.4820 C.3 1 <0> -0.1312 14 C14 0.9479 -2.2992 -2.9091 C.3 1 <0> -0.1648 15 C15 0.4056 -0.6792 -4.7217 C.3 1 <0> -0.1432 16 H1 1.4759 1.8385 0.0108 H 1 <0> 0.0651 17 H2 -0.1618 1.8851 -0.6850 H 1 <0> 0.0646 18 H3 0.0541 1.8539 1.0816 H 1 <0> 0.0644 19 H4 0.2311 -1.7428 -1.0017 H 1 <0> 0.1250 20 H5 -0.6506 0.2569 -2.6782 H 1 <0> 0.0773 21 H6 0.9118 0.9932 -2.2361 H 1 <0> 0.0743 22 H7 2.9453 -0.3592 -4.4813 H 1 <0> 0.1032 23 H8 4.3801 -0.1124 -2.6769 H 1 <0> 0.0984 24 H9 3.5872 0.1101 -0.4101 H 1 <0> 0.0654 25 H10 1.8995 -0.0445 -0.9330 H 1 <0> 0.1447 26 H11 2.4596 -3.2218 0.9512 H 1 <0> 0.1052 27 H12 2.1947 -1.4572 2.6226 H 1 <0> 0.0675 28 H13 2.6324 -0.2131 1.4322 H 1 <0> 0.0671 29 H14 0.1923 -0.1884 2.2290 H 1 <0> 0.0698 30 H15 -0.0159 -1.7126 1.3282 H 1 <0> 0.0696 31 H16 4.4234 -3.1547 -1.3433 H 1 <0> 0.0613 32 H17 2.8163 -3.9133 -1.2433 H 1 <0> 0.0591 33 H18 3.1592 -2.7196 -2.5183 H 1 <0> 0.0775 34 H19 -0.1050 -2.5801 -2.8834 H 1 <0> 0.0537 35 H20 1.4785 -2.9426 -3.6110 H 1 <0> 0.0518 36 H21 1.3788 -2.4135 -1.9145 H 1 <0> 0.0893 37 H22 0.4757 0.3611 -5.0395 H 1 <0> 0.0555 38 H23 0.9066 -1.3163 -5.4506 H 1 <0> 0.0555 39 H24 -0.6432 -0.9667 -4.6480 H 1 <0> 0.0564 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 7 2 16 6 22 1 17 7 8 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 2 23 9 13 1 24 10 11 1 25 10 26 1 26 11 12 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 @MOLECULE ZINC04038394 37 38 0 0 0 SMALL USER_CHARGES 3-phenyl-2-pyrrolidin-2-ylcarbonylamino-propanoic acid @ATOM 1 C1 -3.9865 -1.4851 0.3832 C.ar 1 <0> -0.1297 2 C2 -3.4569 -1.2402 -0.8700 C.ar 1 <0> -0.1220 3 C3 -2.1663 -0.7608 -0.9934 C.ar 1 <0> -0.1254 4 C4 -1.4051 -0.5263 0.1365 C.ar 1 <0> -0.0731 5 C5 -1.9329 -0.7761 1.3895 C.ar 1 <0> -0.1130 6 C6 -3.2255 -1.2501 1.5130 C.ar 1 <0> -0.1147 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0789 8 C8 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1063 9 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0984 10 C9 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4583 11 O1 1.7722 2.7522 -0.9063 O.co2 1 <0> -0.6299 12 N1 -0.7272 2.0111 -1.1764 N.am 1 <0> -0.6619 13 C10 -1.3123 3.2252 -1.1625 C.2 1 <0> 0.5034 14 O2 -1.2521 3.9159 -0.1675 O.2 1 <0> -0.5327 15 C11 -2.0411 3.7244 -2.3834 C.3 1 <0> 0.0046 16 H2 -2.6099 2.9110 -2.8340 H 1 <0> 0.1566 17 C12 -1.0307 4.2907 -3.4031 C.3 1 <0> -0.1309 18 C13 -1.7710 5.5264 -3.9793 C.3 1 <0> -0.1399 19 C14 -2.5308 6.0451 -2.7331 C.3 1 <0> -0.0059 20 H3 -4.9949 -1.8596 0.4795 H 1 <0> 0.1191 21 H4 -4.0515 -1.4238 -1.7528 H 1 <0> 0.1185 22 H5 -1.7524 -0.5698 -1.9725 H 1 <0> 0.1156 23 H6 -1.3367 -0.5971 2.2720 H 1 <0> 0.1265 24 H7 -3.6394 -1.4411 2.4921 H 1 <0> 0.1220 25 H8 0.4324 -0.3564 -0.9354 H 1 <0> 0.0768 26 H9 0.6044 -0.3639 0.8362 H 1 <0> 0.1063 27 H10 -0.7753 1.4586 -1.9723 H 1 <0> 0.3997 28 H11 -0.1086 4.5913 -2.9056 H 1 <0> 0.1135 29 H12 -0.8266 3.5629 -4.1884 H 1 <0> 0.1194 30 H13 -2.4658 5.2333 -4.7663 H 1 <0> 0.0986 31 H14 -1.0635 6.2714 -4.3434 H 1 <0> 0.1182 32 H15 -3.4030 6.6252 -3.0346 H 1 <0> 0.1375 33 H16 -1.8720 6.6487 -2.1088 H 1 <0> 0.1346 34 O3 2.2355 1.7290 0.9968 O.co2 1 <0> -0.7442 35 N2 -2.9440 4.8252 -2.0147 N.4 1 <0> -0.5042 36 H17 -2.8932 4.9879 -1.0022 H 1 <0> 0.4398 37 H18 -3.9072 4.5823 -2.2744 H 1 <0> 0.4330 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 34 1 21 12 13 am 22 12 27 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 17 1 27 15 35 1 28 17 18 1 29 17 28 1 30 17 29 1 31 18 19 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 35 1 37 35 36 1 38 35 37 1 @MOLECULE ZINC62234570 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.5017 0.0103 C.3 1 <0> -0.1190 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1351 3 C3 -0.0365 -0.6647 -1.1265 C.2 1 <0> -0.1406 4 C4 -0.1606 0.0659 -2.4400 C.3 1 <0> -0.0855 5 C5 -1.6267 -0.0007 -2.8929 C.3 1 <0> -0.0298 6 C6 -2.4777 -0.3720 -1.7028 C.2 1 <0> -0.1368 7 C7 -2.5658 -1.6232 -1.3263 C.2 1 <0> -0.1449 8 C8 -3.3815 -1.9943 -0.1145 C.3 1 <0> -0.0554 9 C9 -2.5992 -2.9651 0.7329 C.2 1 <0> -0.1242 10 C10 -1.6950 -2.5359 1.5770 C.2 1 <0> -0.1575 11 C11 -1.4174 -1.0638 1.7262 C.3 1 <0> -0.0918 12 C12 0.0248 -0.7639 1.3064 C.3 1 <0> -0.0753 13 C13 -2.8611 -4.4454 0.6081 C.3 1 <0> -0.1177 14 C14 -2.0615 1.3642 -3.4303 C.3 1 <0> -0.1407 15 C15 -1.7798 -1.0609 -3.9854 C.3 1 <0> -0.1409 16 H1 1.0042 1.8789 0.0026 H 1 <0> 0.0630 17 H2 -0.5455 1.8627 -0.8728 H 1 <0> 0.0656 18 H3 -0.5285 1.8532 0.9071 H 1 <0> 0.0581 19 H4 0.0243 -1.7446 -1.1190 H 1 <0> 0.1028 20 H5 0.1371 1.1065 -2.3110 H 1 <0> 0.0739 21 H6 0.4764 -0.4091 -3.1861 H 1 <0> 0.0681 22 H7 -3.0139 0.3947 -1.1644 H 1 <0> 0.1035 23 H8 -2.0547 -2.3920 -1.8880 H 1 <0> 0.1083 24 H9 -3.5994 -1.0978 0.4661 H 1 <0> 0.0739 25 H10 -4.3150 -2.4587 -0.4324 H 1 <0> 0.0736 26 H11 -1.1417 -3.2491 2.1742 H 1 <0> 0.1058 27 H12 -2.1036 -0.4995 1.0946 H 1 <0> 0.0765 28 H13 -1.5598 -0.7715 2.7666 H 1 <0> 0.0661 29 H14 0.5691 -1.6991 1.1752 H 1 <0> 0.0671 30 H15 0.5108 -0.1600 2.0728 H 1 <0> 0.0652 31 H16 -2.2086 -4.8666 -0.1567 H 1 <0> 0.0645 32 H17 -2.6622 -4.9314 1.5633 H 1 <0> 0.0612 33 H18 -3.9018 -4.6079 0.3275 H 1 <0> 0.0618 34 H19 -1.4331 1.6380 -4.2778 H 1 <0> 0.0564 35 H20 -3.1021 1.3138 -3.7509 H 1 <0> 0.0560 36 H21 -1.9592 2.1132 -2.6451 H 1 <0> 0.0555 37 H22 -1.4775 -2.0322 -3.5940 H 1 <0> 0.0569 38 H23 -2.8210 -1.1058 -4.3048 H 1 <0> 0.0558 39 H24 -1.1499 -0.7998 -4.8358 H 1 <0> 0.0558 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 7 2 16 6 22 1 17 7 8 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 2 23 9 13 1 24 10 11 1 25 10 26 1 26 11 12 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 @MOLECULE ZINC62234571 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5234 0.0104 C.3 1 <0> -0.1240 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1168 3 C3 -0.0319 -0.5655 -1.1678 C.2 1 <0> -0.1506 4 C4 0.0169 -1.9986 -1.5517 C.3 1 <0> -0.0753 5 C5 -1.1949 -2.8309 -1.1375 C.3 1 <0> -0.0214 6 C6 -0.7838 -3.6330 0.0668 C.2 1 <0> -0.1486 7 C7 -1.1394 -3.3627 1.2897 C.2 1 <0> -0.1442 8 C8 -0.5576 -4.2056 2.3994 C.3 1 <0> -0.0564 9 C9 0.3554 -3.3703 3.2550 C.2 1 <0> -0.1225 10 C10 1.0481 -2.3466 2.8501 C.2 1 <0> -0.1538 11 C11 1.0822 -1.7689 1.4629 C.3 1 <0> -0.0876 12 C12 0.0239 -0.6835 1.3330 C.3 1 <0> -0.0760 13 C13 0.4821 -3.7535 4.7225 C.3 1 <0> -0.1231 14 C14 -2.3975 -1.9402 -0.8544 C.3 1 <0> -0.1407 15 C15 -1.5452 -3.7964 -2.2813 C.3 1 <0> -0.1409 16 H1 1.0040 1.9007 0.0027 H 1 <0> 0.0642 17 H2 -0.5458 1.8845 -0.8726 H 1 <0> 0.0601 18 H3 -0.5288 1.8749 0.9072 H 1 <0> 0.0600 19 H4 -0.1088 0.1585 -2.0082 H 1 <0> 0.0925 20 H5 0.1138 -2.0654 -2.6440 H 1 <0> 0.0646 21 H6 0.9152 -2.4573 -1.1274 H 1 <0> 0.0691 22 H7 -0.1441 -4.5039 -0.0979 H 1 <0> 0.1025 23 H8 -1.8428 -2.5890 1.5436 H 1 <0> 0.1147 24 H9 -1.3696 -4.6034 3.0098 H 1 <0> 0.0764 25 H10 0.0048 -5.0328 1.9644 H 1 <0> 0.0751 26 H11 1.6755 -1.8530 3.6062 H 1 <0> 0.0965 27 H12 2.0704 -1.3192 1.2994 H 1 <0> 0.0581 28 H13 0.9399 -2.5498 0.7273 H 1 <0> 0.0857 29 H14 0.2282 0.0811 2.0999 H 1 <0> 0.0579 30 H15 -0.9618 -1.0897 1.5512 H 1 <0> 0.0779 31 H16 1.2972 -4.4671 4.8426 H 1 <0> 0.0641 32 H17 0.6895 -2.8619 5.3142 H 1 <0> 0.0611 33 H18 -0.4499 -4.2059 5.0616 H 1 <0> 0.0615 34 H19 -2.6511 -1.3761 -1.7520 H 1 <0> 0.0568 35 H20 -3.2464 -2.5581 -0.5617 H 1 <0> 0.0522 36 H21 -2.1557 -1.2490 -0.0471 H 1 <0> 0.0625 37 H22 -0.6960 -4.4513 -2.4769 H 1 <0> 0.0552 38 H23 -2.4095 -4.3970 -1.9979 H 1 <0> 0.0564 39 H24 -1.7783 -3.2255 -3.1801 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 7 2 16 6 22 1 17 7 8 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 2 23 9 13 1 24 10 11 1 25 10 26 1 26 11 12 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 @MOLECULE ZINC00967809 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1239 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1654 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1402 4 C4 0.0337 -2.0957 -1.3127 C.3 1 <0> -0.0866 5 C5 -0.3638 -2.7815 -0.0038 C.3 1 <0> -0.0494 6 H1 -1.4254 -2.6228 0.1853 H 1 <0> 0.0786 7 C6 0.4602 -2.1678 1.1352 C.3 1 <0> -0.1030 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> 0.1442 9 H2 -0.9737 -0.6946 1.7614 H 1 <0> 0.0620 10 O1 0.9374 -0.0535 2.2017 O.3 1 <0> -0.5605 11 C8 -0.0817 -4.2588 -0.0999 C.2 1 <0> -0.1192 12 C9 -1.0580 -5.1220 0.0332 C.2 1 <0> -0.1931 13 C10 1.3234 -4.7429 -0.3493 C.3 1 <0> -0.1227 14 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0702 15 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0656 16 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0602 17 H6 -0.0159 0.0050 -2.0358 H 1 <0> 0.1073 18 H7 -0.6644 -2.3844 -2.0984 H 1 <0> 0.0754 19 H8 1.0396 -2.4081 -1.5933 H 1 <0> 0.0802 20 H9 0.2862 -2.7259 2.0552 H 1 <0> 0.0735 21 H10 1.5193 -2.1987 0.8791 H 1 <0> 0.0761 22 H11 0.7145 0.8709 2.3774 H 1 <0> 0.3773 23 H12 -2.0650 -4.7750 0.2119 H 1 <0> 0.0971 24 H13 -0.8559 -6.1807 -0.0357 H 1 <0> 0.0993 25 H14 1.8303 -4.8935 0.6039 H 1 <0> 0.0684 26 H15 1.2914 -5.6850 -0.8966 H 1 <0> 0.0640 27 H16 1.8649 -4.0004 -0.9355 H 1 <0> 0.0646 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 11 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 1 19 8 10 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC00967810 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1218 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1724 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1282 4 C4 0.0337 -2.0957 -1.3127 C.3 1 <0> -0.0882 5 C5 -0.3638 -2.7815 -0.0038 C.3 1 <0> -0.0494 6 H1 -1.4254 -2.6228 0.1853 H 1 <0> 0.0846 7 C6 0.4602 -2.1678 1.1352 C.3 1 <0> -0.1041 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> 0.1443 9 H2 0.7207 -0.2104 1.9934 H 1 <0> 0.0615 10 O1 -1.2841 -0.6883 1.8976 O.3 1 <0> -0.5584 11 C8 -0.0817 -4.2588 -0.0999 C.2 1 <0> -0.1220 12 C9 -1.0580 -5.1220 0.0332 C.2 1 <0> -0.1934 13 C10 1.3234 -4.7429 -0.3493 C.3 1 <0> -0.1220 14 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0672 15 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0640 16 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0593 17 H6 -0.0159 0.0050 -2.0358 H 1 <0> 0.1061 18 H7 -0.6644 -2.3844 -2.0984 H 1 <0> 0.0748 19 H8 1.0396 -2.4081 -1.5933 H 1 <0> 0.0792 20 H9 0.2862 -2.7259 2.0552 H 1 <0> 0.0758 21 H10 1.5193 -2.1987 0.8791 H 1 <0> 0.0780 22 H11 -1.6257 0.2021 2.0571 H 1 <0> 0.3763 23 H12 -2.0650 -4.7750 0.2119 H 1 <0> 0.0972 24 H13 -0.8559 -6.1807 -0.0357 H 1 <0> 0.0976 25 H14 1.8303 -4.8935 0.6039 H 1 <0> 0.0671 26 H15 1.2914 -5.6850 -0.8966 H 1 <0> 0.0632 27 H16 1.8649 -4.0004 -0.9355 H 1 <0> 0.0637 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 11 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 1 19 8 10 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC22066252 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1594 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0646 3 H1 0.4324 -0.3564 -0.9354 H 1 <0> 0.1451 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4976 5 O1 -2.0764 -0.7331 -0.8600 O.co2 1 <0> -0.6322 6 O2 -1.8723 -0.7419 1.2418 O.co2 1 <0> -0.6708 7 N1 0.8138 -0.4890 1.1262 N.4 1 <0> -0.6087 8 N2 1.3557 2.0329 0.0000 N.pl3 1 <0> -0.5144 9 C4 2.1974 2.0610 -1.0502 C.2 1 <0> 0.6063 10 O3 1.9169 1.6204 -2.2941 O.3 1 <0> -0.6348 11 N3 3.3403 2.5907 -0.6628 N.2 1 <0> -0.6622 12 C5 3.2823 2.9189 0.6279 C.2 1 <0> 0.5822 13 O4 4.1815 3.4284 1.2748 O.2 1 <0> -0.5352 14 O5 2.0627 2.5981 1.0944 O.3 1 <0> -0.1761 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1281 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1055 17 H4 0.4155 -0.1628 1.9940 H 1 <0> 0.4297 18 H5 0.8275 -1.4979 1.1207 H 1 <0> 0.4268 19 H6 1.7560 -0.1393 1.0362 H 1 <0> 0.4182 @BOND 1 1 2 1 2 1 8 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 17 1 11 7 18 1 12 7 19 1 13 8 14 1 14 8 9 1 15 9 10 1 16 9 11 2 17 11 12 1 18 12 13 2 19 12 14 1 @MOLECULE ZINC12494290 22 23 0 0 0 SMALL USER_CHARGES (E)-3-(1H-indol-2-yl)prop-2-enoic acid @ATOM 1 C1 -0.6674 -2.3019 -0.0027 C.ar 1 <0> -0.1502 2 C2 0.6658 -2.6923 -0.0179 C.ar 1 <0> -0.1100 3 C3 1.6727 -1.7525 -0.0229 C.ar 1 <0> -0.1260 4 C4 1.3550 -0.3978 -0.0130 C.ar 1 <0> 0.0892 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0990 6 C6 -1.0042 -0.9796 0.0068 C.ar 1 <0> -0.0763 7 C7 -0.0171 1.4106 0.0098 C.2 1 <0> -0.1967 8 C8 1.2759 1.8430 -0.0002 C.2 1 <0> 0.1286 9 N1 2.1181 0.7477 -0.0141 N.pl3 1 <0> -0.5855 10 H1 3.0875 0.7807 -0.0235 H 1 <0> 0.4180 11 C9 1.7028 3.2414 0.0025 C.2 1 <0> -0.0940 12 C10 3.0229 3.5468 -0.0084 C.2 1 <0> -0.1414 13 C11 3.4363 4.9008 -0.0058 C.2 1 <0> 0.4698 14 O1 2.6061 5.7903 0.0062 O.co2 1 <0> -0.6328 15 H2 -1.4445 -3.0519 0.0014 H 1 <0> 0.1176 16 H3 0.9151 -3.7431 -0.0256 H 1 <0> 0.1207 17 H4 2.7061 -2.0662 -0.0341 H 1 <0> 0.1171 18 H5 -2.0433 -0.6856 0.0186 H 1 <0> 0.1196 19 H6 -0.8978 2.0357 0.0176 H 1 <0> 0.1469 20 H7 0.9660 4.0310 0.0131 H 1 <0> 0.1494 21 H8 3.7598 2.7573 -0.0191 H 1 <0> 0.0979 22 O2 4.7512 5.2050 -0.0167 O.co2 1 <0> -0.7628 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 19 1 15 8 9 1 16 8 11 1 17 9 10 1 18 11 12 2 19 11 20 1 20 12 13 1 21 12 21 1 22 13 14 2 23 13 22 1 @MOLECULE ZINC12494296 37 36 0 0 0 SMALL USER_CHARGES [(2S)-4-hydroxy-2-(2-methylpropanoyloxy)-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 -5.0578 -0.7684 1.4491 C.3 1 <0> -0.1480 2 C2 -4.4359 -0.2328 0.1579 C.3 1 <0> -0.0817 3 C3 -5.4549 0.6432 -0.5738 C.3 1 <0> -0.1406 4 C4 -3.2158 0.5868 0.4903 C.2 1 <0> 0.4665 5 O1 -3.1662 1.7520 0.1745 O.2 1 <0> -0.4718 6 O2 -2.1840 0.0224 1.1374 O.3 1 <0> -0.3461 7 C5 -0.9894 0.8306 1.3050 C.3 1 <0> 0.0787 8 H1 -1.1272 1.7903 0.8068 H 1 <0> 0.1117 9 C6 -0.7352 1.0618 2.7960 C.3 1 <0> -0.1703 10 C7 -1.8574 1.8841 3.3753 C.2 1 <0> 0.4563 11 O3 -2.7672 2.2478 2.6683 O.co2 1 <0> -0.6204 12 C8 0.2084 0.1040 0.6901 C.3 1 <0> -0.0199 13 N1 0.3416 0.4874 -0.7217 N.4 1 <0> -0.2701 14 C9 0.7524 1.8950 -0.8102 C.3 1 <0> -0.0542 15 C10 1.3544 -0.3598 -1.3657 C.3 1 <0> -0.0421 16 C11 -0.9488 0.3102 -1.4011 C.3 1 <0> -0.0673 17 H2 -5.3443 0.0669 2.0882 H 1 <0> 0.0704 18 H3 -5.9404 -1.3612 1.2087 H 1 <0> 0.0702 19 H4 -4.3319 -1.3924 1.9704 H 1 <0> 0.0673 20 H5 -4.1495 -1.0680 -0.4812 H 1 <0> 0.0999 21 H6 -5.0118 1.0248 -1.4937 H 1 <0> 0.0599 22 H7 -6.3374 0.0504 -0.8143 H 1 <0> 0.0703 23 H8 -5.7413 1.4785 0.0653 H 1 <0> 0.0717 24 H9 -0.6859 0.1016 3.3093 H 1 <0> 0.0862 25 H10 0.2082 1.5921 2.9257 H 1 <0> 0.0883 26 H11 0.0557 -0.9729 0.7613 H 1 <0> 0.1397 27 H12 1.1155 0.3788 1.2284 H 1 <0> 0.1448 28 H13 1.7851 1.9938 -0.4758 H 1 <0> 0.1240 29 H14 0.6711 2.2329 -1.8433 H 1 <0> 0.1220 30 H15 0.1058 2.5027 -0.1772 H 1 <0> 0.1265 31 H16 1.0495 -1.4042 -1.3000 H 1 <0> 0.1196 32 H17 1.4532 -0.0753 -2.4132 H 1 <0> 0.1196 33 H18 2.3118 -0.2283 -0.8616 H 1 <0> 0.1209 34 H19 -1.6552 1.0576 -1.0398 H 1 <0> 0.1289 35 H20 -0.8127 0.4286 -2.4761 H 1 <0> 0.1223 36 H21 -1.3359 -0.6869 -1.1915 H 1 <0> 0.1214 37 O4 -1.8463 2.2123 4.6768 O.co2 1 <0> -0.7547 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 9 1 16 7 12 1 17 9 10 1 18 9 24 1 19 9 25 1 20 10 11 2 21 10 37 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 15 1 27 13 16 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE ZINC01575492 20 19 0 0 0 SMALL USER_CHARGES 2-(2-aminopropanoylamino)acetic acid @ATOM 1 C1 -2.1403 0.8285 3.9497 C.3 1 <0> -0.1792 2 C2 -0.9273 1.7184 3.6711 C.3 1 <0> 0.0125 3 H1 -1.2575 2.7464 3.5219 H 1 <0> 0.1611 4 C3 -0.2219 1.2324 2.4312 C.2 1 <0> 0.4862 5 O1 0.7745 0.5480 2.5293 O.2 1 <0> -0.5458 6 N1 -0.6984 1.5583 1.2133 N.am 1 <0> -0.6677 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0683 8 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4561 9 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6334 10 H2 -1.8101 -0.1995 4.0989 H 1 <0> 0.0881 11 H3 -2.6505 1.1800 4.8465 H 1 <0> 0.0933 12 H4 -2.8244 0.8710 3.1022 H 1 <0> 0.1134 13 H5 -1.4954 2.1056 1.1349 H 1 <0> 0.4161 14 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0858 15 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0856 16 H8 0.3153 0.7177 4.9722 H 1 <0> 0.4419 17 H9 0.7727 2.2900 4.6818 H 1 <0> 0.4409 18 O3 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7372 19 N2 -0.0207 1.6690 4.8317 N.4 1 <0> -0.6276 20 H10 -0.5295 1.9719 5.6705 H 1 <0> 0.4415 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 13 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 2 16 8 18 1 17 16 19 1 18 17 19 1 19 19 20 1 @MOLECULE ZINC00968037 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1567 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0857 3 H1 -1.0204 -0.3815 0.0098 H 1 <0> 0.0825 4 C3 0.7186 -0.4976 -1.2560 C.3 1 <0> -0.1219 5 C4 2.1251 0.1000 -1.3199 C.3 1 <0> -0.1143 6 C5 2.9470 -0.4039 -0.1289 C.3 1 <0> -0.1332 7 H2 3.0896 -1.4813 -0.2122 H 1 <0> 0.1030 8 C6 2.1928 -0.0882 1.1438 C.2 1 <0> 0.3650 9 O1 2.7333 0.4877 2.0573 O.2 1 <0> -0.4478 10 C7 0.7437 -0.5119 1.2430 C.3 1 <0> -0.1680 11 C8 4.3080 0.2948 -0.1112 C.3 1 <0> -0.0824 12 C9 5.1255 -0.2109 1.0791 C.3 1 <0> -0.1639 13 C10 5.0556 -0.0118 -1.4104 C.3 1 <0> -0.1499 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0563 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0613 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0577 17 H6 0.7878 -1.5851 -1.2304 H 1 <0> 0.0686 18 H7 0.1548 -0.1922 -2.1375 H 1 <0> 0.0719 19 H8 2.6074 -0.2039 -2.2490 H 1 <0> 0.0771 20 H9 2.0601 1.1874 -1.2826 H 1 <0> 0.0718 21 H10 0.2964 -0.0810 2.1387 H 1 <0> 0.0887 22 H11 0.6825 -1.5993 1.2866 H 1 <0> 0.0977 23 H12 4.1626 1.3713 -0.0211 H 1 <0> 0.0714 24 H13 5.2709 -1.2874 0.9890 H 1 <0> 0.0481 25 H14 6.0951 0.2869 1.0917 H 1 <0> 0.0529 26 H15 4.5929 0.0076 2.0047 H 1 <0> 0.0804 27 H16 4.4732 0.3485 -2.2585 H 1 <0> 0.0576 28 H17 6.0252 0.4860 -1.3979 H 1 <0> 0.0567 29 H18 5.2010 -1.0883 -1.5006 H 1 <0> 0.0551 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 13 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC04557188 57 59 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.1461 12.5975 3.8878 C.ar 1 <0> -0.0168 2 C2 -1.6178 11.3450 4.2297 C.ar 1 <0> -0.1462 3 C3 -1.8143 10.3867 3.2460 C.ar 1 <0> 0.1829 4 C4 -1.5315 10.6875 1.9215 C.ar 1 <0> -0.1862 5 C5 -1.0649 11.9432 1.5841 C.ar 1 <0> -0.0122 6 C6 -0.8699 12.8965 2.5664 C.ar 1 <0> -0.0801 7 N1 -0.3651 14.2394 2.2027 N.pl3 1 <0> 0.0330 8 O1 -0.1933 15.0801 3.0671 O.2 1 <0> -0.1620 9 O2 -0.1215 14.5039 1.0390 O.3 1 <0> -0.1625 10 O3 -2.2778 9.1536 3.5799 O.3 1 <0> -0.2838 11 C7 -2.4562 8.2173 2.5152 C.3 1 <0> 0.2190 12 H1 -3.0306 8.6828 1.7143 H 1 <0> 0.0747 13 C8 -3.2079 6.9893 3.0354 C.3 1 <0> 0.0684 14 H2 -4.1993 7.2868 3.3771 H 1 <0> 0.0760 15 C9 -3.3422 5.9654 1.9041 C.3 1 <0> 0.0911 16 H3 -3.9385 6.3903 1.0966 H 1 <0> 0.0846 17 C10 -1.9465 5.6137 1.3802 C.3 1 <0> 0.0726 18 H4 -2.0347 4.9270 0.5383 H 1 <0> 0.0968 19 C11 -1.2435 6.8949 0.9239 C.3 1 <0> 0.1117 20 H5 -1.8021 7.3430 0.1021 H 1 <0> 0.0838 21 O4 -1.1793 7.8158 2.0147 O.3 1 <0> -0.3628 22 C12 0.1738 6.5599 0.4549 C.3 1 <0> 0.0915 23 O5 0.7889 7.7340 -0.0790 O.3 1 <0> -0.5703 24 O6 -1.1868 4.9972 2.4217 O.3 1 <0> -0.3117 25 C13 -1.3083 3.5741 2.4654 C.3 1 <0> 0.2251 26 H6 -2.3627 3.2984 2.4459 H 1 <0> 0.0746 27 C14 -0.6663 3.0461 3.7510 C.3 1 <0> 0.0722 28 H7 -1.1986 3.4451 4.6145 H 1 <0> 0.0691 29 C15 -0.7471 1.5165 3.7619 C.3 1 <0> 0.0785 30 H8 -1.7916 1.2052 3.7732 H 1 <0> 0.0759 31 C16 -0.0635 0.9711 2.5042 C.3 1 <0> 0.0914 32 H9 -0.1647 -0.1138 2.4761 H 1 <0> 0.0705 33 C17 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1169 34 H10 -1.7756 1.2773 1.2315 H 1 <0> 0.0769 35 O7 -0.6457 3.0042 1.3348 O.3 1 <0> -0.3780 36 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0892 37 O8 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5701 38 O9 1.3218 1.3212 2.5223 O.3 1 <0> -0.5291 39 O10 -0.0851 1.0110 4.9231 O.3 1 <0> -0.5496 40 O11 0.7027 3.4524 3.8043 O.3 1 <0> -0.5262 41 O12 -3.9779 4.7856 2.4002 O.3 1 <0> -0.5416 42 O13 -2.4816 6.4092 4.1208 O.3 1 <0> -0.5182 43 H11 -0.9925 13.3438 4.6532 H 1 <0> 0.1621 44 H12 -1.8337 11.1120 5.2620 H 1 <0> 0.1565 45 H13 -1.6797 9.9418 1.1544 H 1 <0> 0.1515 46 H14 -0.8488 12.1793 0.5526 H 1 <0> 0.1577 47 H15 0.7590 6.1949 1.2989 H 1 <0> 0.0698 48 H16 0.1291 5.7906 -0.3160 H 1 <0> 0.0700 49 H17 1.6917 7.5954 -0.3965 H 1 <0> 0.3865 50 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.0622 51 H19 1.0099 1.4631 0.0003 H 1 <0> 0.0686 52 H20 -0.3044 1.2838 -1.9862 H 1 <0> 0.3831 53 H21 1.8068 0.9685 3.2809 H 1 <0> 0.3841 54 H22 -0.4665 1.3166 5.7575 H 1 <0> 0.3857 55 H23 0.8288 4.4111 3.8006 H 1 <0> 0.3793 56 H24 -4.8675 4.9350 2.7485 H 1 <0> 0.3837 57 H25 -2.3546 7.0048 4.8720 H 1 <0> 0.3803 @BOND 1 1 6 ar 2 1 2 ar 3 1 43 1 4 2 3 ar 5 2 44 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 42 1 22 15 16 1 23 15 17 1 24 15 41 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 47 1 33 22 48 1 34 23 49 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 40 1 42 29 30 1 43 29 31 1 44 29 39 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 57 40 55 1 58 41 56 1 59 42 57 1 @MOLECULE ZINC04557189 57 59 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 9.3780 -0.9263 -6.4085 C.ar 1 <0> -0.0183 2 C2 8.7557 -1.1564 -5.1968 C.ar 1 <0> -0.1484 3 C3 7.4069 -1.4791 -5.1613 C.ar 1 <0> 0.1803 4 C4 6.6876 -1.5750 -6.3437 C.ar 1 <0> -0.1831 5 C5 7.3133 -1.3388 -7.5525 C.ar 1 <0> -0.0123 6 C6 8.6577 -1.0173 -7.5852 C.ar 1 <0> -0.0789 7 N1 9.3268 -0.7698 -8.8820 N.pl3 1 <0> 0.0330 8 O1 10.5109 -0.4862 -8.9119 O.2 1 <0> -0.1630 9 O2 8.6933 -0.8497 -9.9192 O.3 1 <0> -0.1625 10 O3 6.7925 -1.7064 -3.9706 O.3 1 <0> -0.3207 11 C7 5.4021 -2.0339 -4.0101 C.3 1 <0> 0.2080 12 H1 5.2493 -2.8928 -4.6635 H 1 <0> 0.1206 13 C8 4.9173 -2.3736 -2.5982 C.3 1 <0> 0.0694 14 H2 5.5086 -3.1975 -2.1985 H 1 <0> 0.0794 15 C9 5.0797 -1.1428 -1.7010 C.3 1 <0> 0.0929 16 H3 6.1357 -0.8832 -1.6257 H 1 <0> 0.0885 17 C10 4.3066 0.0285 -2.3150 C.3 1 <0> 0.0770 18 H4 4.4609 0.9237 -1.7125 H 1 <0> 0.0930 19 C11 4.8150 0.2754 -3.7377 C.3 1 <0> 0.1032 20 H5 5.8679 0.5554 -3.7041 H 1 <0> 0.0844 21 O4 4.6635 -0.9173 -4.5100 O.3 1 <0> -0.3484 22 C12 4.0067 1.4049 -4.3795 C.3 1 <0> 0.0913 23 O5 4.5556 1.7142 -5.6621 O.3 1 <0> -0.5695 24 O6 2.9134 -0.2868 -2.3537 O.3 1 <0> -0.3158 25 C13 2.1942 0.1136 -1.1856 C.3 1 <0> 0.2253 26 H6 2.7172 -0.2406 -0.2973 H 1 <0> 0.0745 27 C14 0.7862 -0.4864 -1.2223 C.3 1 <0> 0.0722 28 H7 0.8533 -1.5742 -1.2065 H 1 <0> 0.0689 29 C15 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0783 30 H8 0.4838 -0.3672 0.9098 H 1 <0> 0.0759 31 C16 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0915 32 H9 -0.5273 1.8800 0.9078 H 1 <0> 0.0707 33 C17 1.4204 2.0497 -0.0005 C.3 1 <0> 0.1166 34 H10 1.9333 1.7209 0.9033 H 1 <0> 0.0768 35 O7 2.1023 1.5392 -1.1479 O.3 1 <0> -0.3777 36 C18 1.4080 3.5788 -0.0528 C.3 1 <0> 0.0892 37 O8 2.7456 4.0699 0.0543 O.3 1 <0> -0.5698 38 O9 -0.7077 2.0022 -1.1480 O.3 1 <0> -0.5291 39 O10 -1.3366 -0.5000 -0.0619 O.3 1 <0> -0.5495 40 O11 0.1185 -0.0651 -2.4134 O.3 1 <0> -0.5260 41 O12 4.5618 -1.4278 -0.4001 O.3 1 <0> -0.5476 42 O13 3.5402 -2.7526 -2.6444 O.3 1 <0> -0.5114 43 H11 10.4280 -0.6754 -6.4367 H 1 <0> 0.1609 44 H12 9.3186 -1.0848 -4.2779 H 1 <0> 0.1547 45 H13 5.6385 -1.8301 -6.3190 H 1 <0> 0.1570 46 H14 6.7530 -1.4097 -8.4730 H 1 <0> 0.1569 47 H15 2.9697 1.0896 -4.4946 H 1 <0> 0.0689 48 H16 4.0492 2.2890 -3.7433 H 1 <0> 0.0668 49 H17 4.0917 2.4235 -6.1278 H 1 <0> 0.3850 50 H18 0.9752 3.9065 -0.9980 H 1 <0> 0.0685 51 H19 0.8116 3.9657 0.7735 H 1 <0> 0.0622 52 H20 2.8138 5.0342 0.0284 H 1 <0> 0.3830 53 H21 -1.6260 1.7051 -1.2087 H 1 <0> 0.3839 54 H22 -1.3986 -1.4649 -0.0707 H 1 <0> 0.3855 55 H23 0.5609 -0.3366 -3.2293 H 1 <0> 0.3788 56 H24 5.0060 -2.1605 0.0482 H 1 <0> 0.3823 57 H25 3.3630 -3.5241 -3.1998 H 1 <0> 0.3765 @BOND 1 1 6 ar 2 1 2 ar 3 1 43 1 4 2 3 ar 5 2 44 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 42 1 22 15 16 1 23 15 17 1 24 15 41 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 47 1 33 22 48 1 34 23 49 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 40 1 42 29 30 1 43 29 31 1 44 29 39 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 57 40 55 1 58 41 56 1 59 42 57 1 @MOLECULE ZINC04557190 57 59 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.1507 -7.8166 0.1893 C.ar 1 <0> -0.0168 2 C2 3.4226 -6.5084 0.5398 C.ar 1 <0> -0.1461 3 C3 3.5072 -5.5317 -0.4419 C.ar 1 <0> 0.1819 4 C4 3.3133 -5.8709 -1.7730 C.ar 1 <0> -0.1857 5 C5 3.0469 -7.1815 -2.1189 C.ar 1 <0> -0.0121 6 C6 2.9630 -8.1531 -1.1386 C.ar 1 <0> -0.0799 7 N1 2.6714 -9.5554 -1.5114 N.pl3 1 <0> 0.0331 8 O1 2.5969 -10.4120 -0.6487 O.2 1 <0> -0.1620 9 O2 2.5059 -9.8529 -2.6808 O.3 1 <0> -0.1622 10 O3 3.7741 -4.2439 -0.0995 O.3 1 <0> -0.2850 11 C7 3.8466 -3.2917 -1.1626 C.3 1 <0> 0.2229 12 H1 4.5072 -3.6682 -1.9436 H 1 <0> 0.0789 13 C8 4.3945 -1.9671 -0.6251 C.3 1 <0> 0.0643 14 H2 3.7567 -1.6104 0.1836 H 1 <0> 0.0934 15 C9 4.4127 -0.9344 -1.7563 C.3 1 <0> 0.0995 16 H3 5.0894 -1.2661 -2.5437 H 1 <0> 0.0807 17 C10 2.9973 -0.7904 -2.3240 C.3 1 <0> 0.0702 18 H4 3.0111 -0.0975 -3.1653 H 1 <0> 0.1075 19 C11 2.5024 -2.1598 -2.7970 C.3 1 <0> 0.1095 20 H5 3.1455 -2.5214 -3.5994 H 1 <0> 0.0894 21 O4 2.5408 -3.0810 -1.7035 O.3 1 <0> -0.3687 22 C12 1.0668 -2.0339 -3.3109 C.3 1 <0> 0.0912 23 O5 0.6457 -3.2846 -3.8591 O.3 1 <0> -0.5692 24 O6 2.1240 -0.2916 -1.3088 O.3 1 <0> -0.3375 25 C13 2.0383 1.1341 -1.2649 C.3 1 <0> 0.2227 26 H6 3.0422 1.5586 -1.2515 H 1 <0> 0.0802 27 C14 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0671 28 H7 1.8416 1.2415 0.8798 H 1 <0> 0.0670 29 C15 1.1461 3.0871 0.0077 C.3 1 <0> 0.0791 30 H8 2.1348 3.5439 0.0508 H 1 <0> 0.0781 31 C16 0.4318 3.5311 -1.2725 C.3 1 <0> 0.0910 32 H9 0.3768 4.6194 -1.3002 H 1 <0> 0.0728 33 C17 1.2167 3.0274 -2.4865 C.3 1 <0> 0.1161 34 H10 2.2099 3.4766 -2.4891 H 1 <0> 0.0791 35 O7 1.3371 1.6051 -2.4176 O.3 1 <0> -0.3742 36 C18 0.4778 3.4156 -3.7688 C.3 1 <0> 0.0892 37 O8 1.2665 3.0488 -4.9026 O.3 1 <0> -0.5700 38 O9 -0.8883 2.9843 -1.2970 O.3 1 <0> -0.5292 39 O10 0.3816 3.4897 1.1459 O.3 1 <0> -0.5482 40 O11 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5237 41 O12 4.8536 0.3255 -1.2463 O.3 1 <0> -0.5498 42 O13 5.7229 -2.1631 -0.1361 O.3 1 <0> -0.5557 43 H11 3.0851 -8.5774 0.9531 H 1 <0> 0.1623 44 H12 3.5688 -6.2460 1.5772 H 1 <0> 0.1567 45 H13 3.3746 -5.1117 -2.5387 H 1 <0> 0.1515 46 H14 2.8995 -7.4468 -3.1554 H 1 <0> 0.1579 47 H15 0.4088 -1.7585 -2.4867 H 1 <0> 0.0698 48 H16 1.0233 -1.2657 -4.0829 H 1 <0> 0.0719 49 H17 -0.2573 -3.2783 -4.2049 H 1 <0> 0.3873 50 H18 -0.4792 2.8955 -3.8083 H 1 <0> 0.0691 51 H19 0.3069 4.4921 -3.7779 H 1 <0> 0.0634 52 H20 0.8586 3.2658 -5.7522 H 1 <0> 0.3839 53 H21 -1.4413 3.2582 -0.5525 H 1 <0> 0.3847 54 H22 0.7727 3.2345 1.9927 H 1 <0> 0.3862 55 H23 0.0021 -0.0041 0.0020 H 1 <0> 0.3791 56 H24 5.7444 0.3077 -0.8704 H 1 <0> 0.3929 57 H25 5.7863 -2.8060 0.5835 H 1 <0> 0.3942 @BOND 1 1 6 ar 2 1 2 ar 3 1 43 1 4 2 3 ar 5 2 44 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 42 1 22 15 16 1 23 15 17 1 24 15 41 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 47 1 33 22 48 1 34 23 49 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 40 1 42 29 30 1 43 29 31 1 44 29 39 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 57 40 55 1 58 41 56 1 59 42 57 1 @MOLECULE ZINC04557191 57 59 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -3.9225 4.7958 0.8997 C.ar 1 <0> -0.0181 2 C2 -2.6244 5.2675 0.8677 C.ar 1 <0> -0.1480 3 C3 -1.7762 4.8913 -0.1636 C.ar 1 <0> 0.1792 4 C4 -2.2357 4.0462 -1.1633 C.ar 1 <0> -0.1853 5 C5 -3.5330 3.5731 -1.1239 C.ar 1 <0> -0.0123 6 C6 -4.3765 3.9495 -0.0950 C.ar 1 <0> -0.0800 7 N1 -5.7675 3.4453 -0.0581 N.pl3 1 <0> 0.0334 8 O1 -6.5112 3.7759 0.8481 O.2 1 <0> -0.1636 9 O2 -6.1685 2.6997 -0.9338 O.3 1 <0> -0.1633 10 O3 -0.4989 5.3543 -0.1976 O.3 1 <0> -0.3101 11 C7 0.3178 4.9254 -1.2890 C.3 1 <0> 0.2100 12 H1 -0.1772 5.1658 -2.2298 H 1 <0> 0.1211 13 C8 1.6702 5.6401 -1.2265 C.3 1 <0> 0.0674 14 H2 2.2781 5.3449 -2.0818 H 1 <0> 0.1032 15 C9 2.3857 5.2499 0.0706 C.3 1 <0> 0.0972 16 H3 1.8014 5.5899 0.9257 H 1 <0> 0.0843 17 C10 2.5305 3.7259 0.1223 C.3 1 <0> 0.0751 18 H4 2.9891 3.4355 1.0675 H 1 <0> 0.1033 19 C11 1.1449 3.0852 0.0077 C.3 1 <0> 0.1007 20 H5 0.5328 3.3881 0.8572 H 1 <0> 0.0894 21 O4 0.5223 3.5136 -1.2051 O.3 1 <0> -0.3534 22 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0912 23 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5684 24 O6 3.3507 3.2871 -0.9625 O.3 1 <0> -0.3412 25 C13 4.7441 3.2281 -0.6509 C.3 1 <0> 0.2230 26 H6 5.0550 4.1687 -0.1961 H 1 <0> 0.0798 27 C14 5.5448 2.9923 -1.9342 C.3 1 <0> 0.0675 28 H7 5.3984 3.8314 -2.6143 H 1 <0> 0.0667 29 C15 7.0310 2.8699 -1.5843 C.3 1 <0> 0.0790 30 H8 7.3837 3.8070 -1.1535 H 1 <0> 0.0782 31 C16 7.2138 1.7381 -0.5684 C.3 1 <0> 0.0911 32 H9 8.2612 1.6804 -0.2719 H 1 <0> 0.0726 33 C17 6.3487 2.0227 0.6621 C.3 1 <0> 0.1160 34 H10 6.6808 2.9475 1.1340 H 1 <0> 0.0790 35 O7 4.9832 2.1553 0.2624 O.3 1 <0> -0.3740 36 C18 6.4795 0.8670 1.6561 C.3 1 <0> 0.0891 37 O8 5.7646 1.1841 2.8521 O.3 1 <0> -0.5698 38 O9 6.8150 0.4982 -1.1562 O.3 1 <0> -0.5291 39 O10 7.7779 2.5764 -2.7666 O.3 1 <0> -0.5482 40 O11 5.1008 1.7864 -2.5593 O.3 1 <0> -0.5235 41 O12 3.6800 5.8545 0.1030 O.3 1 <0> -0.5557 42 O13 1.4648 7.0540 -1.2519 O.3 1 <0> -0.5496 43 H11 -4.5833 5.0887 1.7021 H 1 <0> 0.1606 44 H12 -2.2702 5.9282 1.6450 H 1 <0> 0.1546 45 H13 -1.5785 3.7552 -1.9695 H 1 <0> 0.1563 46 H14 -3.8901 2.9123 -1.8999 H 1 <0> 0.1564 47 H15 1.8401 1.2428 0.8812 H 1 <0> 0.0684 48 H16 1.8231 1.2523 -0.8987 H 1 <0> 0.0688 49 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3858 50 H18 6.0657 -0.0400 1.2153 H 1 <0> 0.0689 51 H19 7.5316 0.7086 1.8928 H 1 <0> 0.0633 52 H20 5.8042 0.4943 3.5287 H 1 <0> 0.3838 53 H21 7.3223 0.2545 -1.9426 H 1 <0> 0.3845 54 H22 7.7077 3.2526 -3.4542 H 1 <0> 0.3859 55 H23 4.1653 1.7916 -2.8041 H 1 <0> 0.3787 56 H24 3.6639 6.8207 0.0663 H 1 <0> 0.3914 57 H25 1.0113 7.3714 -2.0447 H 1 <0> 0.3883 @BOND 1 1 6 ar 2 1 2 ar 3 1 43 1 4 2 3 ar 5 2 44 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 42 1 22 15 16 1 23 15 17 1 24 15 41 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 47 1 33 22 48 1 34 23 49 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 40 1 42 29 30 1 43 29 31 1 44 29 39 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 57 40 55 1 58 41 56 1 59 42 57 1 @MOLECULE ZINC00968078 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0890 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1490 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1144 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1511 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0531 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1003 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1460 8 H1 -2.0981 -0.1343 0.3731 H 1 <0> 0.0955 9 C8 -1.6169 -1.2570 -1.4089 C.3 1 <0> 0.0767 10 H2 -1.6408 -0.4063 -2.0900 H 1 <0> 0.0796 11 C9 -2.9880 -1.9370 -1.3843 C.3 1 <0> -0.1009 12 C10 -3.0489 -2.9160 -0.2392 C.ar 1 <0> -0.1916 13 C11 -4.0330 -3.8982 -0.2519 C.ar 1 <0> 0.1573 14 C12 -4.1214 -4.8116 0.7855 C.ar 1 <0> -0.2032 15 C13 -3.2246 -4.7463 1.8415 C.ar 1 <0> 0.1576 16 C14 -2.2427 -3.7697 1.8540 C.ar 1 <0> -0.1857 17 C15 -2.1518 -2.8528 0.8118 C.ar 1 <0> 0.1755 18 O1 -1.1682 -1.9165 0.8584 O.3 1 <0> -0.2927 19 O2 -3.3094 -5.6391 2.8625 O.3 1 <0> -0.4928 20 O3 -4.9121 -3.9619 -1.2863 O.3 1 <0> -0.4919 21 O4 -0.6233 -2.1900 -1.8384 O.3 1 <0> -0.5472 22 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5000 23 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1289 24 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1322 25 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1307 26 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1353 27 H7 -3.7647 -1.1827 -1.2583 H 1 <0> 0.0900 28 H8 -3.1469 -2.4669 -2.3235 H 1 <0> 0.0876 29 H9 -4.8874 -5.5729 0.7724 H 1 <0> 0.1378 30 H10 -1.5449 -3.7194 2.6767 H 1 <0> 0.1404 31 H11 -2.7874 -6.4418 2.7275 H 1 <0> 0.3964 32 H12 -4.6192 -4.5231 -2.0173 H 1 <0> 0.3931 33 H13 -0.7676 -2.5357 -2.7299 H 1 <0> 0.3806 34 H14 3.8951 2.3001 0.8601 H 1 <0> 0.3931 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 @MOLECULE ZINC00338040 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3828 0.0096 C.ar 1 <0> -0.1089 2 C2 1.1700 2.0896 0.0021 C.ar 1 <0> -0.1296 3 C3 2.3804 1.4126 -0.0131 C.ar 1 <0> 0.1165 4 C4 2.3992 0.0257 -0.0203 C.ar 1 <0> -0.1670 5 C5 1.2125 -0.6811 -0.0118 C.ar 1 <0> -0.1057 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0722 7 O1 -1.1662 -0.6999 0.0099 O.3 1 <0> -0.4976 8 O2 3.5486 2.1084 -0.0214 O.3 1 <0> -0.2952 9 C7 4.7575 1.3465 -0.0370 C.3 1 <0> 0.2281 10 H1 4.7206 0.5902 0.7470 H 1 <0> 0.0727 11 C8 5.9498 2.2757 0.2056 C.3 1 <0> 0.0622 12 H2 5.9637 3.0566 -0.5548 H 1 <0> 0.0925 13 C9 7.2453 1.4622 0.1276 C.3 1 <0> 0.0863 14 H3 7.2537 0.7132 0.9195 H 1 <0> 0.0765 15 C10 7.3177 0.7674 -1.2356 C.3 1 <0> 0.0870 16 H4 8.2094 0.1421 -1.2789 H 1 <0> 0.0878 17 C11 6.0726 -0.1035 -1.4226 C.3 1 <0> 0.1087 18 H5 6.0530 -0.8789 -0.6568 H 1 <0> 0.0862 19 O3 4.9026 0.7090 -1.3077 O.3 1 <0> -0.3676 20 C12 6.1082 -0.7542 -2.8068 C.3 1 <0> 0.0891 21 O4 5.0080 -1.6568 -2.9374 O.3 1 <0> -0.5676 22 O5 7.3736 1.7512 -2.2706 O.3 1 <0> -0.5455 23 O6 8.3671 2.3338 0.2820 O.3 1 <0> -0.5537 24 O7 5.8355 2.8712 1.4996 O.3 1 <0> -0.5581 25 H6 -0.9592 1.9099 0.0260 H 1 <0> 0.1374 26 H7 1.1553 3.1695 0.0077 H 1 <0> 0.1363 27 H8 3.3417 -0.5015 -0.0329 H 1 <0> 0.1320 28 H9 1.2271 -1.7610 -0.0182 H 1 <0> 0.1325 29 H10 -1.5129 -0.8965 -0.8712 H 1 <0> 0.3891 30 H11 6.0378 0.0177 -3.5731 H 1 <0> 0.0699 31 H12 7.0433 -1.3013 -2.9272 H 1 <0> 0.0668 32 H13 4.9675 -2.1064 -3.7925 H 1 <0> 0.3853 33 H14 8.1369 2.3418 -2.2110 H 1 <0> 0.3899 34 H15 8.3812 2.8116 1.1226 H 1 <0> 0.3964 35 H16 5.0341 3.3986 1.6205 H 1 <0> 0.3948 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 29 1 14 8 9 1 15 9 10 1 16 9 19 1 17 9 11 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 13 15 1 23 13 23 1 24 15 16 1 25 15 17 1 26 15 22 1 27 17 18 1 28 17 19 1 29 17 20 1 30 20 21 1 31 20 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 36 24 35 1 @MOLECULE ZINC43871947 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1206 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1207 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1205 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1208 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1204 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1211 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1202 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1207 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1197 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1107 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1140 16 C16 -9.9007 -14.3970 0.0193 C.2 1 <0> 0.4569 17 O1 -8.8463 -14.9868 0.0060 O.2 1 <0> -0.5059 18 O2 -11.0539 -15.0839 0.0266 O.3 1 <0> -0.3568 19 C17 -10.9597 -16.5098 0.0180 C.3 1 <0> 0.0325 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0534 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 23 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 24 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 25 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 26 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 27 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 28 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 29 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 30 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 31 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0604 32 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0604 33 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 34 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 35 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0604 36 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0604 37 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0604 38 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0604 39 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0607 40 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0607 41 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0611 42 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0611 43 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0626 44 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0626 45 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0648 46 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0648 47 H28 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0720 48 H29 -7.9586 -12.7217 0.8998 H 1 <0> 0.0720 49 H30 -10.4313 -12.5386 0.9244 H 1 <0> 0.1067 50 H31 -10.4483 -12.5291 -0.8555 H 1 <0> 0.1067 51 H32 -11.9612 -16.9400 0.0253 H 1 <0> 0.1026 52 H33 -10.4316 -16.8336 -0.8788 H 1 <0> 0.0607 53 H34 -10.4146 -16.8432 0.9011 H 1 <0> 0.0607 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 1 27 9 37 1 28 9 38 1 29 10 11 1 30 10 39 1 31 10 40 1 32 11 12 1 33 11 41 1 34 11 42 1 35 12 13 1 36 12 43 1 37 12 44 1 38 13 14 1 39 13 45 1 40 13 46 1 41 14 15 1 42 14 47 1 43 14 48 1 44 15 16 1 45 15 49 1 46 15 50 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 51 1 51 19 52 1 52 19 53 1 @MOLECULE ZINC00968134 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3790 0.0096 C.ar 1 <0> -0.1186 2 C2 1.1686 2.0921 0.0021 C.ar 1 <0> -0.1176 3 C3 2.3774 1.4262 -0.0134 C.ar 1 <0> -0.1072 4 C4 2.4023 0.0328 -0.0211 C.ar 1 <0> -0.0402 5 C5 1.2050 -0.6804 -0.0130 C.ar 1 <0> -0.1019 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1177 7 C7 3.6983 -0.6884 -0.0382 C.ar 1 <0> -0.0755 8 C8 4.6788 -0.3433 -0.9656 C.ar 1 <0> -0.0920 9 C9 5.8830 -1.0174 -0.9776 C.ar 1 <0> -0.1267 10 C10 6.1207 -2.0358 -0.0713 C.ar 1 <0> -0.1014 11 C11 5.1548 -2.3865 0.8526 C.ar 1 <0> -0.1443 12 C12 3.9435 -1.7138 0.8799 C.ar 1 <0> 0.1170 13 O1 2.9955 -2.0535 1.7915 O.3 1 <0> -0.4913 14 H1 -0.9603 1.9042 0.0260 H 1 <0> 0.1232 15 H2 1.1481 3.1719 0.0081 H 1 <0> 0.1248 16 H3 3.3022 1.9839 -0.0199 H 1 <0> 0.1231 17 H4 1.2185 -1.7603 -0.0192 H 1 <0> 0.1170 18 H5 -0.9264 -0.5557 0.0082 H 1 <0> 0.1244 19 H6 4.4967 0.4507 -1.6747 H 1 <0> 0.1286 20 H7 6.6425 -0.7494 -1.6972 H 1 <0> 0.1284 21 H8 7.0653 -2.5591 -0.0863 H 1 <0> 0.1287 22 H9 5.3458 -3.1826 1.5570 H 1 <0> 0.1313 23 H10 2.3860 -2.7402 1.4879 H 1 <0> 0.3880 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 22 1 23 12 13 1 24 13 23 1 @MOLECULE ZINC00338043 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3828 0.0096 C.ar 1 <0> -0.1088 2 C2 1.1700 2.0896 0.0021 C.ar 1 <0> -0.1298 3 C3 2.3804 1.4126 -0.0131 C.ar 1 <0> 0.1176 4 C4 2.3992 0.0257 -0.0203 C.ar 1 <0> -0.1676 5 C5 1.2125 -0.6811 -0.0118 C.ar 1 <0> -0.1057 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0717 7 O1 -1.1662 -0.6999 0.0099 O.3 1 <0> -0.4978 8 O2 3.5486 2.1084 -0.0214 O.3 1 <0> -0.2942 9 C7 4.7575 1.3465 -0.0370 C.3 1 <0> 0.2244 10 H1 4.7206 0.5902 0.7470 H 1 <0> 0.0686 11 C8 5.9498 2.2757 0.2056 C.3 1 <0> 0.0663 12 H2 5.8632 2.7291 1.1930 H 1 <0> 0.0733 13 C9 7.2453 1.4622 0.1276 C.3 1 <0> 0.0794 14 H3 7.2537 0.7132 0.9195 H 1 <0> 0.0803 15 C10 7.3177 0.7674 -1.2356 C.3 1 <0> 0.0903 16 H4 8.2094 0.1421 -1.2789 H 1 <0> 0.0757 17 C11 6.0726 -0.1035 -1.4226 C.3 1 <0> 0.1114 18 H5 6.0530 -0.8789 -0.6568 H 1 <0> 0.0805 19 O3 4.9026 0.7090 -1.3077 O.3 1 <0> -0.3620 20 C12 6.1082 -0.7542 -2.8068 C.3 1 <0> 0.0896 21 O4 5.0080 -1.6568 -2.9374 O.3 1 <0> -0.5686 22 O5 7.3736 1.7512 -2.2706 O.3 1 <0> -0.5285 23 O6 8.3671 2.3338 0.2820 O.3 1 <0> -0.5459 24 O7 5.9671 3.3003 -0.7904 O.3 1 <0> -0.5212 25 H6 -0.9592 1.9099 0.0260 H 1 <0> 0.1372 26 H7 1.1553 3.1695 0.0077 H 1 <0> 0.1362 27 H8 3.3417 -0.5015 -0.0329 H 1 <0> 0.1321 28 H9 1.2271 -1.7610 -0.0182 H 1 <0> 0.1323 29 H10 -1.5129 -0.8965 -0.8712 H 1 <0> 0.3892 30 H11 6.0378 0.0177 -3.5731 H 1 <0> 0.0700 31 H12 7.0433 -1.3013 -2.9272 H 1 <0> 0.0648 32 H13 4.9675 -2.1064 -3.7925 H 1 <0> 0.3844 33 H14 8.1369 2.3418 -2.2110 H 1 <0> 0.3855 34 H15 8.3812 2.8116 1.1226 H 1 <0> 0.3874 35 H16 5.1732 3.8523 -0.8007 H 1 <0> 0.3820 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 29 1 14 8 9 1 15 9 10 1 16 9 19 1 17 9 11 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 13 15 1 23 13 23 1 24 15 16 1 25 15 17 1 26 15 22 1 27 17 18 1 28 17 19 1 29 17 20 1 30 20 21 1 31 20 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 36 24 35 1 @MOLECULE ZINC04529316 48 51 0 0 0 SMALL USER_CHARGES 10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 6.6670 -1.8358 -2.0511 C.3 1 <0> -0.1317 2 C2 6.3320 -1.3565 -0.6373 C.3 1 <0> -0.1087 3 C3 6.0301 0.1443 -0.6017 C.3 1 <0> -0.1026 4 C4 4.6901 0.4401 -1.2678 C.3 1 <0> -0.1215 5 C5 3.5799 -0.2618 -0.4767 C.3 1 <0> -0.0674 6 H1 3.5995 0.0652 0.5629 H 1 <0> 0.0879 7 C6 3.8124 -1.7715 -0.5541 C.3 1 <0> -0.0758 8 H2 3.7606 -2.0644 -1.6027 H 1 <0> 0.0770 9 C7 5.1714 -2.1556 -0.0203 C.3 1 <0> -0.0718 10 H3 5.3374 -3.2191 -0.1918 H 1 <0> 0.0797 11 C8 5.3167 -1.8717 1.4873 C.3 1 <0> -0.1182 12 C9 6.8489 -1.8804 1.6963 C.3 1 <0> -0.1782 13 C10 7.4775 -1.5924 0.3471 C.2 1 <0> 0.3715 14 O1 8.6585 -1.5563 0.0975 O.2 1 <0> -0.4368 15 C11 2.7181 -2.5201 0.2088 C.3 1 <0> -0.1130 16 C12 1.3511 -2.2486 -0.4294 C.3 1 <0> -0.0956 17 C13 1.1561 -0.7422 -0.4670 C.2 1 <0> -0.0169 18 C14 0.0590 -0.2218 0.0757 C.2 1 <0> -0.2315 19 C15 -0.1103 1.2384 0.0783 C.2 1 <0> 0.3906 20 O2 -1.2056 1.7587 0.1185 O.2 1 <0> -0.4570 21 C16 1.1666 2.0559 0.0212 C.3 1 <0> -0.1565 22 C17 1.9816 1.5574 -1.1716 C.3 1 <0> -0.1099 23 C18 2.2311 0.0710 -1.1171 C.3 1 <0> -0.0195 24 C19 2.3148 -0.3989 -2.5707 C.3 1 <0> 0.0698 25 O3 1.0643 -0.1621 -3.2206 O.3 1 <0> -0.5683 26 H4 5.7929 -1.7176 -2.6915 H 1 <0> 0.0648 27 H5 7.4918 -1.2448 -2.4492 H 1 <0> 0.0641 28 H6 6.9550 -2.8866 -2.0198 H 1 <0> 0.0586 29 H7 5.9976 0.4795 0.4350 H 1 <0> 0.0698 30 H8 6.8191 0.6818 -1.1277 H 1 <0> 0.0707 31 H9 4.5129 1.5156 -1.2703 H 1 <0> 0.0772 32 H10 4.7018 0.0693 -2.2927 H 1 <0> 0.0731 33 H11 4.8989 -0.8967 1.7381 H 1 <0> 0.0786 34 H12 4.8430 -2.6580 2.0751 H 1 <0> 0.0796 35 H13 7.1331 -2.7749 2.0415 H 1 <0> 0.0897 36 H14 7.1318 -1.1081 2.4116 H 1 <0> 0.0981 37 H15 2.7059 -2.1844 1.2457 H 1 <0> 0.0710 38 H16 2.9245 -3.5900 0.1797 H 1 <0> 0.0721 39 H17 0.5650 -2.7089 0.1693 H 1 <0> 0.0799 40 H18 1.3292 -2.6502 -1.4425 H 1 <0> 0.0816 41 H19 -0.6960 -0.8621 0.5074 H 1 <0> 0.1348 42 H20 0.9384 3.0233 -0.0884 H 1 <0> 0.0820 43 H21 1.7352 1.9184 0.9409 H 1 <0> 0.0960 44 H22 2.9402 2.0760 -1.1855 H 1 <0> 0.0852 45 H23 1.4411 1.7911 -2.0889 H 1 <0> 0.0838 46 H24 3.1019 0.1517 -3.0858 H 1 <0> 0.0566 47 H25 2.5411 -1.4649 -2.5955 H 1 <0> 0.0560 48 H26 1.0447 -0.4365 -4.1476 H 1 <0> 0.3811 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 1 49 24 46 1 50 24 47 1 51 25 48 1 @MOLECULE ZINC04529317 48 51 0 0 0 SMALL USER_CHARGES 10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 -2.8032 -3.1790 -1.7297 C.3 1 <0> -0.1419 2 C2 -3.1650 -2.4580 -3.0298 C.3 1 <0> -0.1156 3 C3 -1.9494 -1.7742 -3.6092 C.3 1 <0> -0.1040 4 C4 -1.9881 -0.2658 -3.2876 C.3 1 <0> -0.1115 5 C5 -2.5109 -0.0977 -1.8693 C.3 1 <0> -0.0753 6 H1 -2.0176 -0.8535 -1.2368 H 1 <0> 0.0838 7 C6 -4.0230 -0.3700 -1.8713 C.3 1 <0> -0.0749 8 H2 -4.5374 0.5205 -2.2800 H 1 <0> 0.0705 9 C7 -4.3323 -1.4719 -2.8335 C.3 1 <0> -0.0689 10 H3 -4.5694 -1.0145 -3.8169 H 1 <0> 0.0760 11 C8 -5.4854 -2.4208 -2.4742 C.3 1 <0> -0.1134 12 C9 -5.2342 -3.6279 -3.4199 C.3 1 <0> -0.1786 13 C10 -3.8084 -3.4876 -3.9415 C.2 1 <0> 0.3751 14 O1 -3.2969 -4.0581 -4.8651 O.2 1 <0> -0.4308 15 C11 -4.5288 -0.5226 -0.4484 C.3 1 <0> -0.1086 16 C12 -4.3285 0.8331 0.2616 C.3 1 <0> -0.0977 17 C13 -2.8564 1.1975 0.1558 C.2 1 <0> -0.0160 18 C14 -2.1822 1.3999 1.2809 C.2 1 <0> -0.2337 19 C15 -0.7281 1.5819 1.2492 C.2 1 <0> 0.3902 20 O2 -0.1274 2.1004 2.1698 O.2 1 <0> -0.4588 21 C16 -0.0127 1.0882 0.0080 C.3 1 <0> -0.1565 22 C17 -0.7616 1.6014 -1.2158 C.3 1 <0> -0.1114 23 C18 -2.2301 1.2430 -1.2141 C.3 1 <0> -0.0139 24 C19 -2.9264 2.3496 -2.0058 C.3 1 <0> 0.0780 25 O3 -2.6977 3.6078 -1.3680 O.3 1 <0> -0.5675 26 H4 -3.6671 -3.7394 -1.3723 H 1 <0> 0.0637 27 H5 -1.9758 -3.8647 -1.9126 H 1 <0> 0.0612 28 H6 -2.5088 -2.4467 -0.9779 H 1 <0> 0.0748 29 H7 -1.0415 -2.2103 -3.1837 H 1 <0> 0.0714 30 H8 -1.9302 -1.9108 -4.6940 H 1 <0> 0.0704 31 H9 -2.6531 0.2365 -3.9923 H 1 <0> 0.0664 32 H10 -0.9853 0.1489 -3.3762 H 1 <0> 0.0741 33 H11 -5.4522 -2.7235 -1.4322 H 1 <0> 0.0824 34 H12 -6.4475 -1.9560 -2.7039 H 1 <0> 0.0760 35 H13 -5.3500 -4.4804 -2.9102 H 1 <0> 0.0918 36 H14 -5.9386 -3.5996 -4.2505 H 1 <0> 0.0929 37 H15 -5.5881 -0.7725 -0.4537 H 1 <0> 0.0772 38 H16 -3.9640 -1.2890 0.0755 H 1 <0> 0.0714 39 H17 -4.9438 1.5907 -0.2128 H 1 <0> 0.0817 40 H18 -4.6054 0.7319 1.3107 H 1 <0> 0.0790 41 H19 -2.7100 1.4295 2.2266 H 1 <0> 0.1334 42 H20 -0.0003 0.0883 0.0060 H 1 <0> 0.0873 43 H21 1.0132 1.4616 0.0002 H 1 <0> 0.0924 44 H22 -0.6773 2.6910 -1.2469 H 1 <0> 0.0855 45 H23 -0.2968 1.1974 -2.1129 H 1 <0> 0.0824 46 H24 -2.5264 2.3780 -3.0194 H 1 <0> 0.0541 47 H25 -3.9975 2.1507 -2.0434 H 1 <0> 0.0540 48 H26 -3.1116 4.3574 -1.8172 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 1 49 24 46 1 50 24 47 1 51 25 48 1 @MOLECULE ZINC01303592 48 51 0 0 0 SMALL USER_CHARGES 10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 1.0572 -4.1263 -0.1099 C.3 1 <0> -0.1402 2 C2 1.2935 -2.6148 -0.1248 C.3 1 <0> -0.1128 3 C3 0.5512 -2.0299 -1.3039 C.3 1 <0> -0.1009 4 C4 0.6409 -0.5023 -1.2990 C.3 1 <0> -0.1255 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0670 6 H1 -1.0149 -0.3853 0.0937 H 1 <0> 0.0875 7 C6 0.8459 -0.5005 1.1767 C.3 1 <0> -0.0847 8 H2 0.4244 -0.1212 2.1076 H 1 <0> 0.0826 9 C7 0.8381 -2.0318 1.2259 C.3 1 <0> -0.0728 10 H3 -0.1230 -2.4311 1.5498 H 1 <0> 0.0991 11 C8 2.0091 -2.4489 2.1663 C.3 1 <0> -0.1204 12 C9 3.2623 -2.2613 1.2835 C.3 1 <0> -0.1981 13 C10 2.7988 -2.3585 -0.1593 C.2 1 <0> 0.3825 14 O1 3.4859 -2.2521 -1.1467 O.2 1 <0> -0.4398 15 C11 2.2877 -0.0092 1.0390 C.3 1 <0> -0.1464 16 C12 2.3257 1.5227 1.0794 C.3 1 <0> -0.0976 17 C13 1.3883 2.0366 -0.0003 C.2 1 <0> -0.0147 18 C14 1.8625 2.8784 -0.9147 C.2 1 <0> -0.2341 19 C15 0.9842 3.3152 -2.0088 C.2 1 <0> 0.3915 20 O2 1.1677 4.3580 -2.6012 O.2 1 <0> -0.4578 21 C16 -0.1649 2.3873 -2.3555 C.3 1 <0> -0.1628 22 C17 -0.9204 2.0837 -1.0620 C.3 1 <0> -0.1032 23 C18 -0.0186 1.5239 0.0104 C.3 1 <0> -0.0216 24 C19 -0.6303 1.9450 1.3481 C.3 1 <0> 0.0747 25 O3 -0.6794 3.3712 1.4215 O.3 1 <0> -0.5676 26 H4 -0.0035 -4.3268 0.0417 H 1 <0> 0.0700 27 H5 1.3754 -4.5532 -1.0610 H 1 <0> 0.0609 28 H6 1.6313 -4.5759 0.7003 H 1 <0> 0.0620 29 H7 0.9997 -2.3988 -2.2263 H 1 <0> 0.0700 30 H8 -0.4907 -2.3472 -1.2624 H 1 <0> 0.0755 31 H9 0.0891 -0.1096 -2.1530 H 1 <0> 0.0744 32 H10 1.6787 -0.1726 -1.3484 H 1 <0> 0.0734 33 H11 2.0525 -1.7963 3.0383 H 1 <0> 0.0805 34 H12 1.9055 -3.4906 2.4697 H 1 <0> 0.0768 35 H13 3.6713 -1.3682 1.4708 H 1 <0> 0.1103 36 H14 3.9890 -3.0454 1.4961 H 1 <0> 0.0920 37 H15 2.8855 -0.4075 1.8588 H 1 <0> 0.0980 38 H16 2.6993 -0.3564 0.0913 H 1 <0> 0.0731 39 H17 1.9930 1.8749 2.0558 H 1 <0> 0.0831 40 H18 3.3399 1.8724 0.8865 H 1 <0> 0.0789 41 H19 2.8798 3.2359 -0.8539 H 1 <0> 0.1340 42 H20 -0.7664 2.8345 -3.0175 H 1 <0> 0.0823 43 H21 0.2226 1.4626 -2.7831 H 1 <0> 0.1009 44 H22 -1.7080 1.3608 -1.2743 H 1 <0> 0.0795 45 H23 -1.3768 3.0032 -0.6954 H 1 <0> 0.0848 46 H24 -1.6399 1.5420 1.4289 H 1 <0> 0.0522 47 H25 -0.0191 1.5600 2.1644 H 1 <0> 0.0561 48 H26 -1.0567 3.7100 2.2449 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 1 49 24 46 1 50 24 47 1 51 25 48 1 @MOLECULE ZINC04529318 48 51 0 0 0 SMALL USER_CHARGES 10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 0.5777 -0.6155 1.2764 C.3 1 <0> -0.1447 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1161 3 C3 0.8185 -0.4225 -1.1979 C.3 1 <0> -0.0980 4 C4 2.1974 0.2567 -1.1191 C.3 1 <0> -0.1134 5 C5 2.0487 1.7729 -1.1015 C.3 1 <0> -0.0662 6 H1 1.5014 2.0564 -2.0165 H 1 <0> 0.0752 7 C6 1.2110 2.2415 0.0965 C.3 1 <0> -0.0623 8 H2 1.0019 3.3275 -0.0422 H 1 <0> 0.0722 9 C7 -0.1110 1.5317 0.0499 C.3 1 <0> -0.0751 10 H3 -0.6396 1.8657 -0.8788 H 1 <0> 0.0733 11 C8 -1.0905 1.7241 1.2138 C.3 1 <0> -0.1119 12 C9 -2.1260 0.5924 0.9461 C.3 1 <0> -0.1776 13 C10 -1.4675 -0.3827 -0.0276 C.2 1 <0> 0.3750 14 O1 -1.9771 -1.2551 -0.6731 O.2 1 <0> -0.4303 15 C11 1.9593 2.1008 1.4103 C.3 1 <0> -0.1170 16 C12 3.2192 2.9913 1.3735 C.3 1 <0> -0.0997 17 C13 4.0444 2.4680 0.2073 C.2 1 <0> -0.0116 18 C14 5.2884 2.0642 0.4320 C.2 1 <0> -0.2319 19 C15 6.0772 1.4854 -0.6609 C.2 1 <0> 0.3915 20 O2 7.2909 1.4295 -0.6090 O.2 1 <0> -0.4606 21 C16 5.3107 0.9595 -1.8562 C.3 1 <0> -0.1574 22 C17 4.2736 1.9926 -2.2777 C.3 1 <0> -0.1071 23 C18 3.3981 2.4694 -1.1424 C.3 1 <0> -0.0179 24 C19 3.1145 3.9437 -1.4734 C.3 1 <0> 0.0743 25 O3 4.3468 4.6651 -1.5286 O.3 1 <0> -0.5667 26 H4 0.0341 -0.2333 2.1404 H 1 <0> 0.0660 27 H5 0.4790 -1.7002 1.2356 H 1 <0> 0.0599 28 H6 1.6312 -0.3495 1.3632 H 1 <0> 0.0774 29 H7 0.9453 -1.5078 -1.1996 H 1 <0> 0.0715 30 H8 0.3124 -0.1192 -2.1163 H 1 <0> 0.0663 31 H9 2.7309 -0.0729 -0.2337 H 1 <0> 0.0700 32 H10 2.7740 -0.0315 -2.0030 H 1 <0> 0.0694 33 H11 -0.6097 1.6030 2.1777 H 1 <0> 0.0831 34 H12 -1.5745 2.7019 1.1461 H 1 <0> 0.0751 35 H13 -2.9562 0.9866 0.5519 H 1 <0> 0.0843 36 H14 -2.3736 0.0875 1.8773 H 1 <0> 0.0999 37 H15 1.3330 2.4071 2.2432 H 1 <0> 0.0760 38 H16 2.3129 1.0819 1.5572 H 1 <0> 0.0766 39 H17 2.9414 4.0256 1.2294 H 1 <0> 0.0832 40 H18 3.7732 2.8635 2.3025 H 1 <0> 0.0794 41 H19 5.7198 2.1611 1.4207 H 1 <0> 0.1334 42 H20 4.8526 0.1057 -1.6090 H 1 <0> 0.0891 43 H21 6.0026 0.7742 -2.6819 H 1 <0> 0.0917 44 H22 3.6363 1.5619 -3.0513 H 1 <0> 0.0783 45 H23 4.7884 2.8583 -2.7007 H 1 <0> 0.0858 46 H24 2.6116 4.0092 -2.4382 H 1 <0> 0.0524 47 H25 2.4763 4.3732 -0.7011 H 1 <0> 0.0534 48 H26 4.2438 5.6045 -1.7334 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 1 49 24 46 1 50 24 47 1 51 25 48 1 @MOLECULE ZINC04529321 41 40 0 0 0 SMALL USER_CHARGES tetradec-9-enoic acid @ATOM 1 C1 -0.5081 0.6613 -2.4108 C.3 1 <0> -0.1531 2 C2 -1.0414 1.3625 -1.1598 C.3 1 <0> -0.1269 3 C3 -0.2777 0.8642 0.0688 C.3 1 <0> -0.1134 4 C4 -0.8110 1.5654 1.3197 C.3 1 <0> -0.1027 5 C5 -0.0588 1.0746 2.5299 C.2 1 <0> -0.1659 6 C6 0.4945 1.9334 3.3499 C.2 1 <0> -0.1537 7 C7 0.2382 3.4088 3.1815 C.3 1 <0> -0.1027 8 C8 -0.2685 3.9924 4.5019 C.3 1 <0> -0.1136 9 C9 -0.5287 5.4904 4.3309 C.3 1 <0> -0.1193 10 C10 -1.0354 6.0741 5.6513 C.3 1 <0> -0.1193 11 C11 -1.2956 7.5720 5.4803 C.3 1 <0> -0.1197 12 C12 -1.8023 8.1557 6.8007 C.3 1 <0> -0.0990 13 C13 -2.0625 9.6537 6.6297 C.3 1 <0> -0.1582 14 C14 -2.5616 10.2285 7.9303 C.2 1 <0> 0.4568 15 O1 -2.6955 9.5135 8.8950 O.co2 1 <0> -0.6426 16 H1 -0.6449 -0.4154 -2.3099 H 1 <0> 0.0525 17 H2 -1.0522 1.0163 -3.2860 H 1 <0> 0.0530 18 H3 0.5526 0.8834 -2.5275 H 1 <0> 0.0531 19 H4 -2.1021 1.1404 -1.0431 H 1 <0> 0.0610 20 H5 -0.9046 2.4392 -1.2606 H 1 <0> 0.0617 21 H6 -0.4145 -0.2125 0.1696 H 1 <0> 0.0599 22 H7 0.7830 1.0863 -0.0479 H 1 <0> 0.0611 23 H8 -0.6742 2.6421 1.2189 H 1 <0> 0.0774 24 H9 -1.8717 1.3433 1.4365 H 1 <0> 0.0675 25 H10 0.0240 0.0149 2.7210 H 1 <0> 0.1057 26 H11 1.1344 1.5839 4.1467 H 1 <0> 0.1069 27 H12 1.1639 3.9080 2.8950 H 1 <0> 0.0677 28 H13 -0.5119 3.5610 2.4054 H 1 <0> 0.0753 29 H14 -1.1942 3.4933 4.7883 H 1 <0> 0.0612 30 H15 0.4816 3.8402 5.2780 H 1 <0> 0.0610 31 H16 0.3970 5.9896 4.0445 H 1 <0> 0.0595 32 H17 -1.2788 5.6426 3.5548 H 1 <0> 0.0592 33 H18 -1.9611 5.5749 5.9377 H 1 <0> 0.0598 34 H19 -0.2854 5.9219 6.4274 H 1 <0> 0.0599 35 H20 -0.3700 8.0712 5.1939 H 1 <0> 0.0555 36 H21 -2.0457 7.7242 4.7042 H 1 <0> 0.0555 37 H22 -2.7280 7.6565 7.0871 H 1 <0> 0.0584 38 H23 -1.0523 8.0035 7.5768 H 1 <0> 0.0584 39 H24 -1.1369 10.1528 6.3433 H 1 <0> 0.0612 40 H25 -2.8126 9.8059 5.8536 H 1 <0> 0.0612 41 O2 -2.8575 11.5349 8.0170 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 2 15 5 25 1 16 6 7 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 9 1 22 8 29 1 23 8 30 1 24 9 10 1 25 9 31 1 26 9 32 1 27 10 11 1 28 10 33 1 29 10 34 1 30 11 12 1 31 11 35 1 32 11 36 1 33 12 13 1 34 12 37 1 35 12 38 1 36 13 14 1 37 13 39 1 38 13 40 1 39 14 15 2 40 14 41 1 @MOLECULE ZINC17146904 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0216 1.5288 0.0301 C.3 1 <0> -0.1485 2 C2 0.0309 -0.0011 0.0158 C.3 1 <0> -0.1098 3 C3 0.7466 -0.4951 -1.2430 C.3 1 <0> -0.1104 4 S1 0.7576 -2.3090 -1.2600 S.3 1 <0> -0.0998 5 C4 1.6048 -2.7162 -2.7503 C.ar 1 <0> -0.0673 6 C5 2.0807 -1.7037 -3.5775 C.ar 1 <0> -0.1191 7 C6 2.7452 -2.0164 -4.7454 C.ar 1 <0> -0.0719 8 C7 2.9404 -3.3446 -5.0980 C.ar 1 <0> 0.0777 9 C8 2.4641 -4.3633 -4.2703 C.ar 1 <0> 0.1038 10 C9 1.8010 -4.0456 -3.0940 C.ar 1 <0> -0.0825 11 N1 2.8015 -5.5723 -4.8714 N.pl3 1 <0> -0.6098 12 H1 2.5993 -6.4552 -4.5244 H 1 <0> 0.4528 13 C10 3.4629 -5.3036 -6.0295 C.2 1 <0> 0.6702 14 N2 3.5587 -3.9565 -6.1873 N.pl3 1 <0> -0.5847 15 N3 3.9390 -6.2126 -6.8722 N.2 1 <0> -0.6416 16 C11 3.8829 -7.5101 -6.5572 C.2 1 <0> 0.6412 17 O1 3.3103 -7.8662 -5.5432 O.2 1 <0> -0.6188 18 O2 4.4608 -8.4259 -7.3631 O.3 1 <0> -0.3332 19 C12 4.3621 -9.7948 -6.9649 C.3 1 <0> 0.0465 20 H2 1.0471 1.8984 0.0265 H 1 <0> 0.0579 21 H3 -0.5005 1.8972 -0.8529 H 1 <0> 0.0579 22 H4 -0.4882 1.8807 0.9269 H 1 <0> 0.0637 23 H5 0.5530 -0.3696 0.8988 H 1 <0> 0.0745 24 H6 -0.9945 -0.3707 0.0194 H 1 <0> 0.0745 25 H7 0.2245 -0.1266 -2.1261 H 1 <0> 0.0910 26 H8 1.7720 -0.1255 -1.2467 H 1 <0> 0.0909 27 H9 1.9293 -0.6698 -3.3046 H 1 <0> 0.1390 28 H10 3.1130 -1.2280 -5.3853 H 1 <0> 0.1423 29 H11 1.4350 -4.8313 -2.4496 H 1 <0> 0.1414 30 H12 3.9838 -3.4999 -6.9300 H 1 <0> 0.4488 31 H13 4.8320 -9.9244 -5.9900 H 1 <0> 0.0590 32 H14 3.3120 -10.0803 -6.9030 H 1 <0> 0.0593 33 H15 4.8670 -10.4238 -7.6981 H 1 <0> 0.1048 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 27 1 16 7 8 ar 17 7 28 1 18 8 14 1 19 8 9 ar 20 9 10 ar 21 9 11 1 22 10 29 1 23 11 13 1 24 11 12 1 25 13 15 2 26 13 14 1 27 14 30 1 28 15 16 1 29 16 18 1 30 16 17 2 31 18 19 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE ZINC00404310 13 13 0 0 0 SMALL USER_CHARGES 2-bromo-4-chloro-phenol @ATOM 1 C1 -1.2184 1.7508 0.0173 C.ar 1 <0> -0.0784 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1261 3 C3 1.1785 1.7858 0.0004 C.ar 1 <0> 0.1406 4 C4 1.1571 3.1738 0.0076 C.ar 1 <0> -0.1128 5 C5 -0.0508 3.8449 0.0222 C.ar 1 <0> -0.0681 6 C6 -1.2381 3.1340 0.0297 C.ar 1 <0> -0.0421 7 Cl1 -2.7544 3.9791 0.0476 Cl 1 <0> -0.0520 8 Br1 2.7794 4.1454 -0.0033 Br 1 <0> -0.0213 9 O1 2.3656 1.1235 -0.0145 O.3 1 <0> -0.4830 10 H1 -2.1461 1.1979 0.0191 H 1 <0> 0.1465 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1496 12 H3 -0.0683 4.9248 0.0275 H 1 <0> 0.1483 13 H4 2.7006 0.9366 -0.9021 H 1 <0> 0.3989 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 9 13 1 @MOLECULE ZINC04343508 49 52 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 1.1851 3.2356 1.7255 C.3 1 <0> -0.1418 2 C2 0.6817 2.8406 0.3357 C.3 1 <0> -0.1234 3 C3 1.7639 2.0707 -0.3956 C.3 1 <0> -0.0983 4 C4 3.0228 2.9181 -0.4031 C.3 1 <0> -0.1211 5 C5 2.7846 4.2869 -1.0345 C.3 1 <0> -0.0673 6 H1 2.5554 4.1344 -2.0892 H 1 <0> 0.0673 7 C6 1.6031 5.0186 -0.3833 C.3 1 <0> -0.0674 8 H2 1.8105 5.2434 0.6629 H 1 <0> 0.0851 9 C7 0.3859 4.1175 -0.4959 C.3 1 <0> -0.0799 10 H3 0.1961 3.8614 -1.5382 H 1 <0> 0.0819 11 C8 -0.8981 4.6194 0.1771 C.3 1 <0> -0.1137 12 C9 -1.6879 3.3034 0.4128 C.3 1 <0> -0.1757 13 C10 -0.6592 2.1779 0.4529 C.2 1 <0> 0.3805 14 O1 -0.8793 0.9948 0.5532 O.2 1 <0> -0.4380 15 C11 1.3532 6.3136 -1.1643 C.3 1 <0> -0.0822 16 C12 2.6162 7.1238 -1.1941 C.2 1 <0> -0.1602 17 C13 3.8007 6.5951 -1.0966 C.2 1 <0> -0.0920 18 C14 4.0486 5.1247 -0.9357 C.3 1 <0> -0.0108 19 C15 5.0669 4.6619 -1.9815 C.3 1 <0> -0.1014 20 C16 6.3264 5.5246 -1.8803 C.3 1 <0> -0.1154 21 C17 5.9813 6.9797 -2.2020 C.3 1 <0> 0.1081 22 H4 6.8916 7.5792 -2.1946 H 1 <0> 0.0538 23 C18 5.0070 7.5175 -1.1499 C.3 1 <0> -0.1202 24 O2 5.3746 7.0509 -3.4939 O.3 1 <0> -0.5601 25 C19 4.6517 4.8916 0.4510 C.3 1 <0> -0.1494 26 H5 1.3005 2.3412 2.3378 H 1 <0> 0.0588 27 H6 2.1472 3.7396 1.6337 H 1 <0> 0.0801 28 H7 0.4664 3.9072 2.1950 H 1 <0> 0.0627 29 H8 1.9533 1.1243 0.1109 H 1 <0> 0.0706 30 H9 1.4577 1.8871 -1.4255 H 1 <0> 0.0639 31 H10 3.8019 2.3997 -0.9620 H 1 <0> 0.0664 32 H11 3.3549 3.0544 0.6260 H 1 <0> 0.0747 33 H12 -0.6720 5.1147 1.1213 H 1 <0> 0.0784 34 H13 -1.4491 5.2844 -0.4879 H 1 <0> 0.0775 35 H14 -2.3417 3.1691 -0.3318 H 1 <0> 0.0885 36 H15 -2.2212 3.3558 1.3620 H 1 <0> 0.0970 37 H16 1.0516 6.0718 -2.1834 H 1 <0> 0.0725 38 H17 0.5639 6.8861 -0.6771 H 1 <0> 0.0705 39 H18 2.5380 8.1956 -1.3019 H 1 <0> 0.1012 40 H19 5.3253 3.6185 -1.8005 H 1 <0> 0.0637 41 H20 4.6363 4.7626 -2.9777 H 1 <0> 0.0723 42 H21 6.7285 5.4623 -0.8691 H 1 <0> 0.0774 43 H22 7.0712 5.1637 -2.5896 H 1 <0> 0.0682 44 H23 4.6883 8.5230 -1.4248 H 1 <0> 0.0700 45 H24 5.4949 7.5403 -0.1755 H 1 <0> 0.0799 46 H25 5.1288 7.9463 -3.7642 H 1 <0> 0.3748 47 H26 3.9056 5.1143 1.2138 H 1 <0> 0.0550 48 H27 4.9642 3.8513 0.5411 H 1 <0> 0.0627 49 H28 5.5149 5.5433 0.5860 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC02508023 20 19 0 0 0 SMALL USER_CHARGES 2-oxoheptanedioic acid @ATOM 1 C1 2.7554 5.0768 0.0030 C.3 1 <0> -0.1120 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0976 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.1567 4 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4597 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6422 6 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1542 7 C6 4.2750 7.0364 -0.0010 C.2 1 <0> 0.3213 8 O2 3.2533 7.6804 0.0122 O.2 1 <0> -0.4502 9 C7 5.5938 7.7312 -0.0098 C.2 1 <0> 0.4282 10 O3 6.6197 7.0846 -0.0231 O.co2 1 <0> -0.6120 11 H1 2.2476 5.4646 -0.8801 H 1 <0> 0.0585 12 H2 2.2646 5.4550 0.8998 H 1 <0> 0.0583 13 H3 3.2039 3.1603 0.8785 H 1 <0> 0.0588 14 H4 3.1869 3.1698 -0.9014 H 1 <0> 0.0591 15 H5 0.7272 3.4820 -0.8762 H 1 <0> 0.0615 16 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0614 17 H7 4.6825 5.1749 0.8017 H 1 <0> 0.0852 18 H8 4.7074 5.1524 -0.9053 H 1 <0> 0.0931 19 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7872 20 O5 5.6460 9.0760 -0.0031 O.co2 1 <0> -0.7330 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 19 1 13 6 7 1 14 6 17 1 15 6 18 1 16 7 8 2 17 7 9 1 18 9 10 2 19 9 20 1 @MOLECULE ZINC01081099 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3129 1.2655 0.5715 C.3 1 <0> -0.1237 2 C2 -0.1137 -0.2398 0.3839 C.3 1 <0> -0.0675 3 C3 -1.3803 -1.1258 0.5888 C.3 1 <0> -0.1108 4 C4 -0.8263 -2.5442 0.8547 C.3 1 <0> -0.1283 5 C5 0.7229 -2.3816 0.7854 C.3 1 <0> -0.0928 6 H1 1.3064 -3.1663 1.2672 H 1 <0> 0.0959 7 C6 0.8893 -0.9350 1.3710 C.3 1 <0> -0.1219 8 C7 1.0229 -2.1393 -0.7254 C.3 1 <0> -0.0961 9 C8 0.4787 -0.6832 -0.9886 C.3 1 <0> 0.1136 10 H2 1.2761 -0.0061 -1.2948 H 1 <0> 0.0597 11 O1 -0.5469 -0.7287 -1.9825 O.3 1 <0> -0.5574 12 C9 2.5303 -2.1836 -0.9837 C.3 1 <0> -0.1423 13 C10 0.3023 -3.1792 -1.5857 C.3 1 <0> -0.1401 14 H3 0.6438 1.7755 0.4585 H 1 <0> 0.0567 15 H4 -1.0126 1.6356 -0.1779 H 1 <0> 0.0618 16 H5 -0.7119 1.4579 1.5674 H 1 <0> 0.0603 17 H6 -1.9546 -0.7752 1.4463 H 1 <0> 0.0584 18 H7 -1.9968 -1.1210 -0.3101 H 1 <0> 0.0775 19 H8 -1.1282 -2.8910 1.8430 H 1 <0> 0.0594 20 H9 -1.1704 -3.2367 0.0865 H 1 <0> 0.0738 21 H10 1.9059 -0.5602 1.2519 H 1 <0> 0.0693 22 H11 0.5539 -0.8719 2.4062 H 1 <0> 0.0742 23 H12 -0.2353 -0.9987 -2.8572 H 1 <0> 0.3740 24 H13 2.9195 -3.1605 -0.6968 H 1 <0> 0.0575 25 H14 2.7226 -2.0127 -2.0429 H 1 <0> 0.0536 26 H15 3.0226 -1.4093 -0.3954 H 1 <0> 0.0562 27 H16 -0.7737 -3.0141 -1.5303 H 1 <0> 0.0729 28 H17 0.6314 -3.0857 -2.6206 H 1 <0> 0.0503 29 H18 0.5358 -4.1788 -1.2192 H 1 <0> 0.0559 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 1 6 2 9 1 7 2 3 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 7 1 16 5 8 1 17 7 21 1 18 7 22 1 19 8 9 1 20 8 12 1 21 8 13 1 22 9 10 1 23 9 11 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE ZINC12494876 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2067 1.4868 0.0188 C.3 1 <0> -0.1147 2 C2 -0.0897 -0.0156 0.0087 C.2 1 <0> -0.1748 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1229 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> 0.1516 5 O1 -0.6306 -0.6579 3.4045 O.3 1 <0> -0.7657 6 P1 -0.8389 -0.1585 4.9209 P.3 1 <0> 2.2801 7 O2 0.5383 0.1004 5.5716 O.2 1 <0> -1.1174 8 O3 -1.6637 1.1479 4.9241 O.3 1 <0> -1.1293 9 O4 -1.6227 -1.2902 5.7557 O.3 1 <0> -1.0905 10 P2 -1.8665 -1.5547 7.3250 P.3 1 <0> 2.2109 11 O5 -0.5534 -1.2370 8.1184 O.2 1 <0> -1.1923 12 O6 -3.0227 -0.6298 7.8371 O.3 1 <0> -1.2036 13 O7 -2.2606 -3.0547 7.5468 O.3 1 <0> -1.2038 14 C5 -0.2146 -0.7725 -1.2884 C.3 1 <0> -0.1003 15 H1 0.6776 1.9170 0.4889 H 1 <0> 0.0633 16 H2 -0.2878 1.8518 -1.0051 H 1 <0> 0.0496 17 H3 -1.0946 1.7783 0.5798 H 1 <0> 0.0717 18 H4 0.2922 -1.7299 1.1100 H 1 <0> 0.1104 19 H5 1.1488 0.1931 2.7897 H 1 <0> 0.0569 20 H6 -0.3258 1.0620 2.3010 H 1 <0> 0.0542 21 H7 0.7696 -0.8750 -1.7455 H 1 <0> 0.0538 22 H8 -0.6295 -1.7614 -1.0936 H 1 <0> 0.0578 23 H9 -0.8742 -0.2285 -1.9644 H 1 <0> 0.0551 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 14 1 7 3 4 1 8 3 18 1 9 4 5 1 10 4 19 1 11 4 20 1 12 5 6 1 13 6 7 2 14 6 8 1 15 6 9 1 16 9 10 1 17 10 11 2 18 10 12 1 19 10 13 1 20 14 21 1 21 14 22 1 22 14 23 1 @MOLECULE ZINC05707329 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5448 0.0105 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0243 3 C3 0.6867 -0.4608 -1.2811 C.3 1 <0> -0.1031 4 C4 2.1502 -0.0158 -1.2969 C.3 1 <0> -0.1144 5 C5 2.8729 -0.6638 -0.1202 C.3 1 <0> -0.0797 6 C6 2.2429 -0.2523 1.2069 C.3 1 <0> -0.1206 7 C7 0.7414 -0.5007 1.2407 C.3 1 <0> -0.0345 8 H1 0.3339 0.0510 2.1103 H 1 <0> 0.0639 9 C8 0.4596 -1.9847 1.4852 C.3 1 <0> -0.1122 10 C9 -1.0471 -2.2004 1.6945 C.3 1 <0> -0.1074 11 C10 -1.7634 -1.8323 0.4136 C.3 1 <0> -0.0440 12 C11 -1.4654 -0.4089 -0.0084 C.3 1 <0> -0.0575 13 H2 -1.9411 0.2388 0.7726 H 1 <0> 0.0508 14 C12 -2.1873 -0.0464 -1.2972 C.3 1 <0> -0.1060 15 C13 -2.1796 -1.1547 -2.3413 C.3 1 <0> -0.1060 16 C14 -2.5749 -2.4981 -1.7149 C.3 1 <0> -0.0672 17 H3 -2.7223 -3.2791 -2.4594 H 1 <0> 0.0780 18 C15 -1.4409 -2.8408 -0.7078 C.3 1 <0> -0.1127 19 C16 -3.7993 -2.2940 -0.8357 C.2 1 <0> -0.0977 20 C17 -5.0519 -2.3794 -1.2115 C.2 1 <0> -0.2078 21 C18 -3.2956 -1.9736 0.5611 C.3 1 <0> -0.0913 22 C19 2.9417 -1.0734 2.3140 C.3 1 <0> -0.1255 23 C20 2.5859 1.1891 1.5074 C.2 1 <0> 0.5101 24 O1 3.2728 1.8275 0.7282 O.co2 1 <0> -0.6971 25 O2 2.1756 1.7131 2.5290 O.co2 1 <0> -0.7015 26 H4 1.0037 1.9221 0.0028 H 1 <0> 0.0812 27 H5 -0.5461 1.9059 -0.8725 H 1 <0> 0.0408 28 H6 -0.5291 1.8963 0.9073 H 1 <0> 0.0457 29 H7 0.6627 -1.5467 -1.3548 H 1 <0> 0.0558 30 H8 0.1758 -0.0292 -2.1439 H 1 <0> 0.0525 31 H9 2.6103 -0.3677 -2.2297 H 1 <0> 0.0368 32 H10 2.2342 1.0629 -1.2619 H 1 <0> 0.0804 33 H11 2.8287 -1.7513 -0.2204 H 1 <0> 0.0327 34 H12 3.9231 -0.3578 -0.1297 H 1 <0> 0.0550 35 H13 0.7913 -2.5646 0.6254 H 1 <0> 0.0580 36 H14 0.9443 -2.3519 2.3868 H 1 <0> 0.0599 37 H15 -1.2347 -3.2467 1.9319 H 1 <0> 0.0568 38 H16 -1.3979 -1.5679 2.5079 H 1 <0> 0.0609 39 H17 -3.2287 0.1942 -1.0522 H 1 <0> 0.0510 40 H18 -1.7451 0.8464 -1.7404 H 1 <0> 0.0649 41 H19 -2.8918 -0.9060 -3.1332 H 1 <0> 0.0516 42 H20 -1.1863 -1.2396 -2.7827 H 1 <0> 0.0689 43 H21 -0.4607 -2.7038 -1.1417 H 1 <0> 0.0825 44 H22 -1.5515 -3.8712 -0.3467 H 1 <0> 0.0584 45 H23 -5.2930 -2.6158 -2.2374 H 1 <0> 0.0965 46 H24 -5.8430 -2.2133 -0.4954 H 1 <0> 0.0963 47 H25 -3.5223 -2.7874 1.2462 H 1 <0> 0.0719 48 H26 -3.7173 -1.0371 0.9173 H 1 <0> 0.0714 49 H27 4.0093 -0.8535 2.3103 H 1 <0> 0.0410 50 H28 2.5197 -0.8091 3.2836 H 1 <0> 0.0516 51 H29 2.7891 -2.1366 2.1289 H 1 <0> 0.0394 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 1 21 7 9 1 22 9 10 1 23 9 35 1 24 9 36 1 25 10 11 1 26 10 37 1 27 10 38 1 28 11 18 1 29 11 21 1 30 11 12 1 31 12 13 1 32 12 14 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 16 1 37 15 41 1 38 15 42 1 39 16 17 1 40 16 18 1 41 16 19 1 42 18 43 1 43 18 44 1 44 19 20 2 45 19 21 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 22 51 1 53 23 24 2 54 23 25 1 @MOLECULE ZINC37250067 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3281 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2284 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5132 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6734 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5559 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6234 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5064 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8217 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2949 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1146 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0446 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0918 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0436 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0882 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0876 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.1018 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3487 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1512 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7702 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.2918 21 O4 2.6466 8.0585 1.4468 O.2 1 <0> -1.0980 22 O5 5.0499 8.6223 0.9255 O.3 1 <0> -1.1081 23 O6 3.3077 8.6489 -0.9722 O.3 1 <0> -1.0887 24 P2 2.5902 10.0485 -1.3161 P.3 1 <0> 2.2909 25 O7 1.4895 10.3336 -0.2700 O.2 1 <0> -1.0999 26 O8 3.6365 11.1849 -1.2854 O.3 1 <0> -1.1077 27 O9 1.9293 9.9669 -2.7819 O.3 1 <0> -0.7616 28 C10 1.1298 11.0145 -3.3346 C.3 1 <0> 0.1071 29 C11 0.6625 10.6144 -4.7355 C.3 1 <0> 0.1026 30 H5 0.1481 9.6547 -4.6867 H 1 <0> 0.1098 31 C12 -0.2938 11.6787 -5.2774 C.3 1 <0> 0.0451 32 O10 -0.8206 11.2499 -6.5347 O.3 1 <0> -0.5643 33 O11 1.7937 10.5050 -5.6018 O.3 1 <0> -0.5467 34 O12 4.7018 3.5050 2.9161 O.3 1 <0> -0.5263 35 O13 3.5603 1.3120 2.2948 O.3 1 <0> -0.5320 36 H6 -0.9547 1.9414 0.0261 H 1 <0> 0.1544 37 H7 1.1700 3.1577 0.0075 H 1 <0> 0.1855 38 H8 -2.0255 -0.2412 0.0201 H 1 <0> 0.4133 39 H9 -1.1611 -1.6818 0.0041 H 1 <0> 0.4078 40 H10 3.5912 5.4031 1.8674 H 1 <0> 0.0730 41 H11 5.3173 5.7795 1.6503 H 1 <0> 0.0713 42 H12 0.2622 11.1844 -2.6970 H 1 <0> 0.0623 43 H13 1.7204 11.9285 -3.3958 H 1 <0> 0.0541 44 H14 -1.1116 11.8254 -4.5719 H 1 <0> 0.0599 45 H15 0.2444 12.6172 -5.4100 H 1 <0> 0.0519 46 H16 -1.4361 11.8774 -6.9378 H 1 <0> 0.3715 47 H17 2.3000 11.3238 -5.6929 H 1 <0> 0.3684 48 H18 4.9280 2.8878 3.6253 H 1 <0> 0.3713 49 H19 4.0220 1.0815 3.1126 H 1 <0> 0.3758 @BOND 1 1 7 1 2 1 2 2 3 1 36 1 4 2 3 1 5 2 37 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 38 1 13 8 39 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 35 1 20 13 14 1 21 13 15 1 22 13 34 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 40 1 28 18 41 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 1 39 28 42 1 40 28 43 1 41 29 30 1 42 29 31 1 43 29 33 1 44 31 32 1 45 31 44 1 46 31 45 1 47 32 46 1 48 33 47 1 49 34 48 1 50 35 49 1 @MOLECULE ZINC04654730 39 42 0 0 0 SMALL USER_CHARGES trihydroxy-methyl-BLAHtrione @ATOM 1 C1 -0.7341 2.0240 1.2695 C.3 1 <0> -0.1794 2 C2 -0.0187 1.5302 0.0105 C.3 1 <0> 0.1364 3 C3 1.4138 2.0557 -0.0004 C.3 1 <0> -0.0797 4 C4 2.1947 1.4901 -1.1560 C.ar 1 <0> 0.0114 5 C5 3.3083 2.1727 -1.6058 C.ar 1 <0> -0.1453 6 C6 4.0663 1.6807 -2.6629 C.ar 1 <0> 0.1935 7 C7 3.7063 0.4787 -3.2878 C.ar 1 <0> -0.1678 8 C8 2.5767 -0.2202 -2.8413 C.ar 1 <0> -0.0467 9 C9 1.8208 0.2921 -1.7734 C.ar 1 <0> -0.1228 10 C10 0.6282 -0.4403 -1.3063 C.2 1 <0> 0.3649 11 O1 0.1657 -1.3598 -1.9474 O.2 1 <0> -0.3655 12 C11 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1827 13 C12 2.1843 -1.4887 -3.4929 C.2 1 <0> 0.3926 14 O2 1.2032 -2.0932 -3.1080 O.2 1 <0> -0.3431 15 C13 2.9885 -2.0184 -4.6133 C.ar 1 <0> -0.0994 16 C14 2.6299 -3.2111 -5.2329 C.ar 1 <0> -0.0805 17 C15 3.3895 -3.7035 -6.2823 C.ar 1 <0> -0.0797 18 C16 4.5042 -3.0198 -6.7220 C.ar 1 <0> -0.1302 19 C17 4.8811 -1.8238 -6.1163 C.ar 1 <0> 0.1624 20 C18 4.1238 -1.3147 -5.0575 C.ar 1 <0> -0.1558 21 C19 4.5097 -0.0492 -4.4071 C.2 1 <0> 0.4331 22 O3 5.4890 0.5592 -4.7931 O.2 1 <0> -0.4021 23 O4 5.9773 -1.1557 -6.5523 O.3 1 <0> -0.4760 24 O5 5.1549 2.3642 -3.0893 O.3 1 <0> -0.4735 25 O6 -0.7092 2.0040 -1.1475 O.3 1 <0> -0.5543 26 H1 -0.2065 1.6631 2.1524 H 1 <0> 0.0722 27 H2 -0.7487 3.1139 1.2752 H 1 <0> 0.0725 28 H3 -1.7567 1.6469 1.2779 H 1 <0> 0.0669 29 H4 1.3947 3.1426 -0.0806 H 1 <0> 0.1014 30 H5 1.9037 1.7762 0.9324 H 1 <0> 0.1091 31 H6 3.5936 3.0997 -1.1307 H 1 <0> 0.1499 32 H7 0.5383 -0.3345 0.7787 H 1 <0> 0.0992 33 H8 -1.0153 -0.3889 0.0725 H 1 <0> 0.1004 34 H9 1.7592 -3.7539 -4.8957 H 1 <0> 0.1466 35 H10 3.1063 -4.6298 -6.7600 H 1 <0> 0.1434 36 H11 5.0880 -3.4145 -7.5404 H 1 <0> 0.1442 37 H12 5.7942 -0.5137 -7.2519 H 1 <0> 0.3987 38 H13 4.9666 3.0104 -3.7836 H 1 <0> 0.4033 39 H14 -1.6274 1.7066 -1.2071 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 12 1 6 2 3 1 7 2 25 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 31 1 15 6 7 ar 16 6 24 1 17 7 21 1 18 7 8 ar 19 8 9 ar 20 8 13 1 21 9 10 1 22 10 11 2 23 10 12 1 24 12 32 1 25 12 33 1 26 13 14 2 27 13 15 1 28 15 20 ar 29 15 16 ar 30 16 17 ar 31 16 34 1 32 17 18 ar 33 17 35 1 34 18 19 ar 35 18 36 1 36 19 20 ar 37 19 23 1 38 20 21 1 39 21 22 2 40 23 37 1 41 24 38 1 42 25 39 1 @MOLECULE ZINC37250070 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3217 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2145 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5270 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6565 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5235 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6184 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5019 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8215 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.3000 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1215 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> 0.0333 12 H2 4.2748 0.7441 1.5731 H 1 <0> 0.1010 13 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0511 14 H3 6.5681 1.4542 1.3602 H 1 <0> 0.0908 15 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0947 16 H4 6.1999 0.5817 -0.7673 H 1 <0> 0.1097 17 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3332 18 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1374 19 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7674 20 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2938 21 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1005 22 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1096 23 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0889 24 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2920 25 O7 7.0112 3.9064 -7.2383 O.2 1 <0> -1.1009 26 O8 8.8851 2.2245 -7.3960 O.3 1 <0> -1.1082 27 O9 6.4775 1.4851 -7.9381 O.3 1 <0> -0.7614 28 C10 6.3651 1.6493 -9.3532 C.3 1 <0> 0.1073 29 C11 5.4117 0.5928 -9.9151 C.3 1 <0> 0.1021 30 H5 4.4563 0.6514 -9.3936 H 1 <0> 0.1097 31 C12 5.1939 0.8451 -11.4084 C.3 1 <0> 0.0454 32 O10 4.2150 -0.0684 -11.9079 O.3 1 <0> -0.5641 33 O11 5.9771 -0.7063 -9.7289 O.3 1 <0> -0.5461 34 O12 6.1730 3.4424 0.8861 O.3 1 <0> -0.5314 35 O13 4.0349 2.6728 2.3271 O.3 1 <0> -0.5480 36 H6 -0.9547 1.9414 0.0261 H 1 <0> 0.1535 37 H7 1.1700 3.1577 0.0075 H 1 <0> 0.1758 38 H8 -2.0255 -0.2412 0.0201 H 1 <0> 0.4116 39 H9 -1.1611 -1.6818 0.0041 H 1 <0> 0.4098 40 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0663 41 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0660 42 H12 5.9767 2.6435 -9.5739 H 1 <0> 0.0619 43 H13 7.3472 1.5329 -9.8115 H 1 <0> 0.0539 44 H14 4.8463 1.8674 -11.5572 H 1 <0> 0.0598 45 H15 6.1329 0.6992 -11.9422 H 1 <0> 0.0519 46 H16 4.0262 0.0343 -12.8507 H 1 <0> 0.3711 47 H17 6.8303 -0.8303 -10.1667 H 1 <0> 0.3681 48 H18 6.1320 3.7953 1.7854 H 1 <0> 0.3761 49 H19 4.5087 2.5170 3.1555 H 1 <0> 0.3829 @BOND 1 1 7 1 2 1 2 2 3 1 36 1 4 2 3 1 5 2 37 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 38 1 13 8 39 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 35 1 20 13 14 1 21 13 15 1 22 13 34 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 40 1 28 18 41 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 1 39 28 42 1 40 28 43 1 41 29 30 1 42 29 31 1 43 29 33 1 44 31 32 1 45 31 44 1 46 31 45 1 47 32 46 1 48 33 47 1 49 34 48 1 50 35 49 1 @MOLECULE ZINC37250074 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3238 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2173 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5302 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6528 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5170 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6230 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5047 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8205 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2987 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1141 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> 0.0399 12 H2 3.7727 1.6652 2.1200 H 1 <0> 0.0854 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0476 14 H3 6.3227 2.7983 0.9576 H 1 <0> 0.0928 15 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0882 16 H4 5.2399 4.4019 -0.2732 H 1 <0> 0.1022 17 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3484 18 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1478 19 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7695 20 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2917 21 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.0988 22 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1079 23 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0887 24 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2909 25 O7 0.6870 9.9010 1.3427 O.2 1 <0> -1.1001 26 O8 2.5767 11.2148 0.3091 O.3 1 <0> -1.1076 27 O9 0.8503 10.0702 -1.2228 O.3 1 <0> -0.7616 28 C10 -0.1285 11.0809 -1.4728 C.3 1 <0> 0.1071 29 C11 -0.7167 10.8863 -2.8718 C.3 1 <0> 0.1026 30 H5 -1.1055 9.8722 -2.9646 H 1 <0> 0.1097 31 C12 -1.8507 11.8894 -3.0923 C.3 1 <0> 0.0451 32 O10 -2.4763 11.6321 -4.3511 O.3 1 <0> -0.5643 33 O11 0.3028 11.0970 -3.8507 O.3 1 <0> -0.5467 34 O12 5.4577 3.3962 2.7499 O.3 1 <0> -0.5375 35 O13 5.1988 0.5735 1.0659 O.3 1 <0> -0.5190 36 H6 -0.9547 1.9414 0.0261 H 1 <0> 0.1561 37 H7 1.1700 3.1577 0.0075 H 1 <0> 0.1878 38 H8 -2.0255 -0.2412 0.0201 H 1 <0> 0.4137 39 H9 -1.1611 -1.6818 0.0041 H 1 <0> 0.4083 40 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0657 41 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0763 42 H12 -0.9237 11.0079 -0.7309 H 1 <0> 0.0623 43 H13 0.3392 12.0634 -1.4088 H 1 <0> 0.0541 44 H14 -2.5857 11.7882 -2.2938 H 1 <0> 0.0599 45 H15 -1.4463 12.9017 -3.0878 H 1 <0> 0.0519 46 H16 -3.2062 12.2318 -4.5575 H 1 <0> 0.3716 47 H17 0.6948 11.9806 -3.8264 H 1 <0> 0.3685 48 H18 5.8547 2.7233 3.3197 H 1 <0> 0.3771 49 H19 5.7289 0.3251 1.8356 H 1 <0> 0.3729 @BOND 1 1 7 1 2 1 2 2 3 1 36 1 4 2 3 1 5 2 37 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 38 1 13 8 39 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 35 1 20 13 14 1 21 13 15 1 22 13 34 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 40 1 28 18 41 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 1 39 28 42 1 40 28 43 1 41 29 30 1 42 29 31 1 43 29 33 1 44 31 32 1 45 31 44 1 46 31 45 1 47 32 46 1 48 33 47 1 49 34 48 1 50 35 49 1 @MOLECULE ZINC37250077 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0388 -0.4907 -0.6036 C.2 1 <0> -0.3220 2 C2 2.2260 0.1604 -0.6189 C.2 1 <0> 0.2119 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5246 4 C3 1.2581 1.9244 0.5943 C.2 1 <0> 0.6740 5 O1 1.3664 3.0142 1.1315 O.2 1 <0> -0.5562 6 N2 0.0838 1.2963 0.6177 N.2 1 <0> -0.6236 7 C4 -0.0617 0.1105 0.0410 C.2 1 <0> 0.5061 8 N3 -1.2794 -0.5288 0.0716 N.pl3 1 <0> -0.8218 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2899 10 H1 3.4357 3.1524 -0.2050 H 1 <0> 0.1420 11 C6 4.3216 1.9013 1.3296 C.3 1 <0> 0.0450 12 H2 4.5473 2.8674 1.7811 H 1 <0> 0.0937 13 C7 5.6280 1.1550 0.9651 C.3 1 <0> 0.0471 14 H3 5.8501 0.3790 1.6976 H 1 <0> 0.0916 15 C8 5.2738 0.5329 -0.4096 C.3 1 <0> 0.0717 16 H4 4.7046 -0.3875 -0.2792 H 1 <0> 0.0979 17 O2 4.4612 1.5500 -1.0419 O.3 1 <0> -0.3299 18 C9 6.5417 0.2694 -1.2245 C.3 1 <0> 0.1475 19 O3 6.1979 -0.4087 -2.4345 O.3 1 <0> -0.7702 20 P1 7.2886 -0.8450 -3.5355 P.3 1 <0> 2.2910 21 O4 8.1094 0.3914 -3.9653 O.2 1 <0> -1.0970 22 O5 8.2346 -1.9064 -2.9309 O.3 1 <0> -1.1069 23 O6 6.5382 -1.4635 -4.8186 O.3 1 <0> -1.0885 24 P2 6.9902 -1.7897 -6.3290 P.3 1 <0> 2.2907 25 O7 7.9013 -0.6560 -6.8501 O.2 1 <0> -1.0998 26 O8 7.7639 -3.1267 -6.3576 O.3 1 <0> -1.1073 27 O9 5.6863 -1.9041 -7.2665 O.3 1 <0> -0.7617 28 C10 5.7590 -2.0837 -8.6823 C.3 1 <0> 0.1071 29 C11 4.3444 -2.1522 -9.2611 C.3 1 <0> 0.1026 30 H5 3.7867 -1.2641 -8.9637 H 1 <0> 0.1099 31 C12 4.4206 -2.2192 -10.7877 C.3 1 <0> 0.0451 32 O10 3.1009 -2.1658 -11.3333 O.3 1 <0> -0.5643 33 O11 3.6830 -3.3180 -8.7656 O.3 1 <0> -0.5468 34 O12 6.7207 2.0682 0.8461 O.3 1 <0> -0.5326 35 O13 3.5217 1.1125 2.2129 O.3 1 <0> -0.5419 36 H6 0.9353 -1.4536 -1.0816 H 1 <0> 0.1540 37 H7 3.0837 -0.2796 -1.1059 H 1 <0> 0.1797 38 H8 -1.3827 -1.3957 -0.3511 H 1 <0> 0.4132 39 H9 -2.0346 -0.1127 0.5158 H 1 <0> 0.4078 40 H10 7.0235 1.2174 -1.4636 H 1 <0> 0.0769 41 H11 7.2253 -0.3491 -0.6430 H 1 <0> 0.0706 42 H12 6.2937 -1.2448 -9.1280 H 1 <0> 0.0624 43 H13 6.2877 -3.0107 -8.9043 H 1 <0> 0.0541 44 H14 5.0020 -1.3756 -11.1598 H 1 <0> 0.0600 45 H15 4.9001 -3.1511 -11.0870 H 1 <0> 0.0519 46 H16 3.0728 -2.2037 -12.2991 H 1 <0> 0.3716 47 H17 4.1249 -4.1475 -8.9931 H 1 <0> 0.3683 48 H18 6.9218 2.5492 1.6605 H 1 <0> 0.3778 49 H19 3.9244 0.9613 3.0789 H 1 <0> 0.3820 @BOND 1 1 7 1 2 1 2 2 3 1 36 1 4 2 3 1 5 2 37 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 38 1 13 8 39 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 35 1 20 13 14 1 21 13 15 1 22 13 34 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 40 1 28 18 41 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 1 39 28 42 1 40 28 43 1 41 29 30 1 42 29 31 1 43 29 33 1 44 31 32 1 45 31 44 1 46 31 45 1 47 32 46 1 48 33 47 1 49 34 48 1 50 35 49 1 @MOLECULE ZINC00338275 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0262 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3167 3 C2 0.6062 -0.6076 -1.0565 C.ar 1 <0> 0.0812 4 C3 1.1703 0.1577 -2.0577 C.ar 1 <0> -0.1582 5 C4 1.7914 -0.4666 -3.1448 C.ar 1 <0> -0.1020 6 C5 1.8377 -1.8629 -3.2120 C.ar 1 <0> -0.1058 7 C6 1.2728 -2.6194 -2.2094 C.ar 1 <0> -0.1248 8 C7 0.6610 -1.9992 -1.1276 C.ar 1 <0> 0.0582 9 O2 0.1106 -2.7498 -0.1393 O.3 1 <0> -0.4898 10 C8 2.3943 0.3443 -4.2158 C.2 1 <0> 0.5196 11 O3 2.3526 1.5654 -4.1558 O.co2 1 <0> -0.6858 12 O4 2.9370 -0.2032 -5.1658 O.co2 1 <0> -0.6827 13 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0554 14 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0549 15 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0941 16 H4 1.1319 1.2356 -2.0019 H 1 <0> 0.1376 17 H5 2.3161 -2.3477 -4.0501 H 1 <0> 0.1337 18 H6 1.3092 -3.6974 -2.2624 H 1 <0> 0.1285 19 H7 -0.8180 -2.9753 -0.2874 H 1 <0> 0.3763 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 18 1 16 8 9 1 17 9 19 1 18 10 11 2 19 10 12 1 @MOLECULE ZINC03872049 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.2844 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1045 3 Cl1 0.8741 -0.6013 1.4627 Cl 1 <0> -0.0620 4 Cl2 -1.6894 -0.6281 0.0148 Cl 1 <0> -0.0682 5 Cl3 0.8460 -0.5855 -1.4814 Cl 1 <0> -0.0772 6 O1 1.3220 2.0204 0.0003 O.3 1 <0> -0.5505 7 O2 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5614 8 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.1360 9 H2 1.8365 1.7462 -0.7712 H 1 <0> 0.3896 10 H3 -0.7617 2.9629 -1.2077 H 1 <0> 0.4048 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 6 9 1 9 7 10 1 @MOLECULE ZINC04743114 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2699 1.6261 -0.0063 C.3 1 <0> -0.1502 2 C2 0.1382 0.1022 0.0318 C.3 1 <0> -0.0505 3 C3 -1.2976 -0.2993 0.3204 C.3 1 <0> -0.1067 4 C4 -1.7073 0.3951 1.6283 C.3 1 <0> -0.1207 5 C5 -0.7829 0.0198 2.7830 C.3 1 <0> -0.0655 6 H1 -0.8995 -1.0450 2.9845 H 1 <0> 0.0675 7 C6 0.6898 0.2902 2.4442 C.3 1 <0> -0.0708 8 H2 0.8523 1.3578 2.2962 H 1 <0> 0.0840 9 C7 1.0074 -0.4928 1.1717 C.3 1 <0> -0.0782 10 H3 0.7725 -1.5495 1.2999 H 1 <0> 0.0770 11 C8 2.4303 -0.3457 0.6431 C.3 1 <0> -0.1153 12 C9 2.3036 -0.4217 -0.8990 C.3 1 <0> -0.1162 13 C10 0.7853 -0.5237 -1.2091 C.3 1 <0> -0.1274 14 H4 0.4830 -1.5653 -1.3178 H 1 <0> 0.1017 15 C11 0.4396 0.2651 -2.4459 C.2 1 <0> 0.3614 16 O1 1.1777 1.1405 -2.8296 O.2 1 <0> -0.4258 17 C12 -0.8270 -0.0386 -3.2037 C.3 1 <0> 0.0236 18 O2 -0.9304 0.8364 -4.3288 O.3 1 <0> -0.5552 19 C13 1.5491 -0.2197 3.6064 C.3 1 <0> -0.0835 20 C14 1.0983 0.4373 4.8784 C.2 1 <0> -0.1542 21 C15 -0.1122 0.8784 5.0579 C.2 1 <0> -0.1053 22 C16 -1.1795 0.7896 4.0315 C.3 1 <0> -0.0152 23 C17 -2.4344 0.1701 4.6533 C.3 1 <0> -0.1031 24 C18 -2.8113 0.9466 5.9166 C.3 1 <0> -0.1182 25 C19 -1.6902 0.8251 6.9501 C.3 1 <0> 0.1081 26 H5 -1.4959 -0.2280 7.1532 H 1 <0> 0.0589 27 C20 -0.4538 1.5191 6.3927 C.3 1 <0> -0.1155 28 O3 -2.0835 1.4787 8.1585 O.3 1 <0> -0.5698 29 C21 -1.5274 2.2214 3.6195 C.3 1 <0> -0.1516 30 H6 1.3117 1.8965 -0.1787 H 1 <0> 0.0629 31 H7 -0.3470 2.0241 -0.8119 H 1 <0> 0.0513 32 H8 -0.0611 2.0432 0.9448 H 1 <0> 0.0707 33 H9 -1.9455 0.0280 -0.4927 H 1 <0> 0.0633 34 H10 -1.3644 -1.3810 0.4374 H 1 <0> 0.0688 35 H11 -1.6736 1.4748 1.4828 H 1 <0> 0.0755 36 H12 -2.7270 0.1039 1.8806 H 1 <0> 0.0641 37 H13 2.8463 0.6167 0.9409 H 1 <0> 0.0678 38 H14 3.0560 -1.1587 1.0112 H 1 <0> 0.0670 39 H15 2.7187 0.4779 -1.3533 H 1 <0> 0.0816 40 H16 2.8221 -1.3042 -1.2739 H 1 <0> 0.0674 41 H17 -0.8052 -1.0725 -3.5483 H 1 <0> 0.0797 42 H18 -1.6861 0.1081 -2.5492 H 1 <0> 0.0805 43 H19 -1.7238 0.6971 -4.8638 H 1 <0> 0.3848 44 H20 1.4373 -1.3003 3.6951 H 1 <0> 0.0731 45 H21 2.5949 0.0251 3.4208 H 1 <0> 0.0715 46 H22 1.8115 0.5485 5.6817 H 1 <0> 0.1031 47 H23 -3.2559 0.2179 3.9385 H 1 <0> 0.0730 48 H24 -2.2367 -0.8703 4.9114 H 1 <0> 0.0638 49 H25 -2.9610 1.9967 5.6657 H 1 <0> 0.0742 50 H26 -3.7329 0.5386 6.3316 H 1 <0> 0.0689 51 H27 0.3690 1.3712 7.0922 H 1 <0> 0.0664 52 H28 -0.6309 2.5856 6.2535 H 1 <0> 0.0826 53 H29 -1.4190 1.4413 8.8600 H 1 <0> 0.3781 54 H30 -2.3554 2.2045 2.9108 H 1 <0> 0.0633 55 H31 -1.8156 2.7934 4.5014 H 1 <0> 0.0583 56 H32 -0.6590 2.6863 3.1527 H 1 <0> 0.0548 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 22 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 37 1 24 11 38 1 25 12 13 1 26 12 39 1 27 12 40 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 43 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 2 40 20 46 1 41 21 27 1 42 21 22 1 43 22 23 1 44 22 29 1 45 23 24 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 49 1 50 24 50 1 51 25 26 1 52 25 27 1 53 25 28 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 @MOLECULE ZINC18203737 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1024 2 C2 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.1952 3 C3 -0.1817 1.8565 -2.4092 C.2 1 <0> -0.3437 4 C4 -1.2034 2.2980 -3.2821 C.2 1 <0> 0.5336 5 N1 -2.3629 2.2843 -2.5934 N.am 1 <0> -0.3595 6 N2 -2.0823 1.8336 -1.2967 N.pl3 1 <0> -0.4968 7 C5 -3.6197 2.6494 -3.0863 C.ar 1 <0> 0.1645 8 C6 -4.7347 2.5926 -2.2600 C.ar 1 <0> -0.1618 9 C7 -5.9743 2.9543 -2.7496 C.ar 1 <0> -0.0889 10 C8 -6.1063 3.3721 -4.0612 C.ar 1 <0> -0.1391 11 C9 -4.9983 3.4298 -4.8865 C.ar 1 <0> -0.0850 12 C10 -3.7548 3.0750 -4.4014 C.ar 1 <0> -0.1410 13 O1 -1.0615 2.6310 -4.4449 O.2 1 <0> -0.5303 14 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0946 15 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1005 16 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0799 17 H4 0.8643 1.7545 -2.6576 H 1 <0> 0.1684 18 H5 -4.6324 2.2657 -1.2357 H 1 <0> 0.1190 19 H6 -6.8417 2.9103 -2.1076 H 1 <0> 0.1303 20 H7 -7.0770 3.6537 -4.4419 H 1 <0> 0.1284 21 H8 -5.1047 3.7565 -5.9104 H 1 <0> 0.1339 22 H9 -2.8891 3.1244 -5.0453 H 1 <0> 0.1579 23 H10 -2.7278 1.7198 -0.5817 H 1 <0> 0.4424 @BOND 1 1 14 1 2 1 15 1 3 1 16 1 4 1 2 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 13 2 10 4 5 am 11 5 7 1 12 5 6 1 13 6 23 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 18 1 18 9 10 ar 19 9 19 1 20 10 11 ar 21 10 20 1 22 11 12 ar 23 11 21 1 24 12 22 1 @MOLECULE ZINC00897434 22 21 0 0 0 SMALL USER_CHARGES 2-carboxyethyl-trimethyl-ammonium @ATOM 1 C1 -3.8558 2.4969 -1.1656 C.3 1 <0> -0.0479 2 N1 -3.7608 1.6469 0.0288 N.4 1 <0> -0.2733 3 C2 -4.8643 0.6773 0.0288 C.3 1 <0> -0.0411 4 C3 -3.8444 2.4838 1.2332 C.3 1 <0> -0.0479 5 C4 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0104 6 C5 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1895 7 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4639 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6308 9 H1 -3.7938 1.8759 -2.0592 H 1 <0> 0.1187 10 H2 -4.8071 3.0290 -1.1582 H 1 <0> 0.1151 11 H3 -3.0370 3.2164 -1.1655 H 1 <0> 0.1239 12 H4 -4.7939 0.0466 0.9150 H 1 <0> 0.1181 13 H5 -5.8156 1.2094 0.0362 H 1 <0> 0.1151 14 H6 -4.8023 0.0563 -0.8649 H 1 <0> 0.1181 15 H7 -3.0256 3.2033 1.2333 H 1 <0> 0.1239 16 H8 -4.7957 3.0159 1.2407 H 1 <0> 0.1151 17 H9 -3.7740 1.8532 2.1195 H 1 <0> 0.1187 18 H10 -2.4168 0.3088 -0.8748 H 1 <0> 0.1278 19 H11 -2.4084 0.2992 0.9051 H 1 <0> 0.1278 20 H12 -1.3915 2.5607 0.9126 H 1 <0> 0.0874 21 H13 -1.4000 2.5704 -0.8673 H 1 <0> 0.0875 22 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7409 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 15 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 2 21 7 22 1 @MOLECULE ZINC00080841 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0249 1.4455 -0.0023 C.ar 1 <0> -0.0763 2 C2 1.2521 2.0854 0.0099 C.ar 1 <0> -0.1431 3 C3 2.4237 1.3494 0.0066 C.ar 1 <0> -0.0632 4 C4 2.3761 -0.0291 -0.0089 C.ar 1 <0> -0.0447 5 C5 1.1410 -0.6818 -0.0212 C.ar 1 <0> -0.0438 6 C6 -0.0381 0.0681 -0.0178 C.ar 1 <0> -0.1095 7 C7 1.0819 -2.1559 -0.0383 C.2 1 <0> 0.5316 8 O1 1.1501 -2.7584 -1.1004 O.co2 1 <0> -0.6644 9 O2 0.9646 -2.7754 1.0096 O.co2 1 <0> -0.6637 10 N1 3.6305 -0.8148 -0.0129 N.pl3 1 <0> 0.0337 11 O3 4.6963 -0.2515 -0.1049 O.2 1 <0> -0.2017 12 O4 3.5893 -2.0198 0.0759 O.3 1 <0> -0.1111 13 H1 -0.8856 2.0264 0.0049 H 1 <0> 0.1350 14 H2 1.2954 3.1645 0.0217 H 1 <0> 0.1374 15 H3 3.3778 1.8554 0.0158 H 1 <0> 0.1442 16 H4 -0.9964 -0.4299 -0.0269 H 1 <0> 0.1395 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC01531042 19 18 0 0 0 SMALL USER_CHARGES 2-amino-4-aminooxy-butanoic acid @ATOM 1 C1 1.1382 3.5811 0.0104 C.3 1 <0> -0.1262 2 C2 1.2796 2.0577 0.0009 C.3 1 <0> 0.0533 3 O1 -0.0178 1.4588 0.0101 O.3 1 <0> -0.2360 4 N1 0.0021 -0.0041 0.0020 N.3 1 <0> -0.6706 5 C3 2.5272 4.2224 0.0006 C.3 1 <0> -0.0103 6 H1 3.0961 3.8440 -0.8487 H 1 <0> 0.1410 7 C4 2.3890 5.7187 -0.1139 C.2 1 <0> 0.4548 8 O2 2.4866 6.4115 0.8712 O.co2 1 <0> -0.6132 9 H2 0.5845 3.9001 -0.8726 H 1 <0> 0.1199 10 H3 0.6015 3.8906 0.9072 H 1 <0> 0.0943 11 H4 1.8333 1.7387 0.8839 H 1 <0> 0.0491 12 H5 1.8163 1.7483 -0.8959 H 1 <0> 0.0610 13 H6 -0.9349 -0.3784 0.0090 H 1 <0> 0.3733 14 H7 0.5256 -0.3543 -0.7863 H 1 <0> 0.3423 15 H8 2.7213 4.2298 2.0502 H 1 <0> 0.4363 16 H9 3.3914 2.8960 1.3168 H 1 <0> 0.4192 17 O3 2.1574 6.2817 -1.3102 O.co2 1 <0> -0.6988 18 N2 3.2506 3.9023 1.2438 N.4 1 <0> -0.6276 19 H10 4.1653 4.3685 1.2317 H 1 <0> 0.4383 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 7 1 13 5 18 1 14 7 8 2 15 7 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC00085742 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0225 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3034 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1121 4 C3 -2.3743 0.0994 0.0195 C.ar 1 <0> -0.2190 5 C4 -3.5965 -0.5465 0.0272 C.ar 1 <0> -0.0778 6 C5 -3.6519 -1.9279 0.0261 C.ar 1 <0> -0.1255 7 C6 -2.4852 -2.6694 0.0172 C.ar 1 <0> -0.0958 8 C7 -1.2569 -2.0283 0.0032 C.ar 1 <0> 0.0803 9 O2 -0.1083 -2.7563 -0.0116 O.3 1 <0> -0.4856 10 C8 -4.8714 0.2570 0.0374 C.3 1 <0> -0.0855 11 C9 -5.3131 0.5310 -1.4016 C.3 1 <0> -0.0429 12 H1 -5.3980 -0.4121 -1.9414 H 1 <0> 0.1351 13 C10 -6.6497 1.2270 -1.3930 C.2 1 <0> 0.4891 14 O3 -6.7027 2.4447 -1.3609 O.co2 1 <0> -0.6670 15 O4 -7.6780 0.5725 -1.4180 O.co2 1 <0> -0.6334 16 N1 -4.3197 1.3867 -2.0642 N.4 1 <0> -0.6159 17 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1067 18 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0525 19 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0595 20 H5 -2.3338 1.1787 0.0211 H 1 <0> 0.1320 21 H6 -4.6086 -2.4288 0.0325 H 1 <0> 0.1383 22 H7 -2.5312 -3.7485 0.0167 H 1 <0> 0.1430 23 H8 0.2323 -2.9716 0.8674 H 1 <0> 0.3923 24 H9 -5.6496 -0.3029 0.5559 H 1 <0> 0.1191 25 H10 -4.7006 1.2029 0.5514 H 1 <0> 0.0947 26 H11 -4.2410 2.2597 -1.5645 H 1 <0> 0.4313 27 H12 -3.4248 0.9207 -2.0700 H 1 <0> 0.4118 28 H13 -4.6110 1.5674 -3.0132 H 1 <0> 0.4316 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 21 1 14 7 8 ar 15 7 22 1 16 8 9 1 17 9 23 1 18 10 11 1 19 10 24 1 20 10 25 1 21 11 12 1 22 11 13 1 23 11 16 1 24 13 14 2 25 13 15 1 26 16 26 1 27 16 27 1 28 16 28 1 @MOLECULE ZINC02539611 28 29 0 0 0 SMALL USER_CHARGES (1S,2R,5S)-2,6,6-trimethylnorpinane @ATOM 1 C1 -0.2289 -2.3636 -0.9522 C.3 1 <0> -0.1484 2 C2 -0.1415 -0.8445 -1.1258 C.3 1 <0> -0.0688 3 H1 -1.0711 -0.5235 -1.6386 H 1 <0> 0.0641 4 C3 1.0375 -0.4686 -2.0115 C.3 1 <0> -0.1125 5 C4 1.6754 0.8612 -1.6323 C.3 1 <0> -0.0989 6 C5 1.3445 1.2884 -0.2024 C.3 1 <0> -0.1000 7 H2 1.9114 2.1643 0.1403 H 1 <0> 0.0763 8 C6 -0.1763 1.3868 0.0246 C.3 1 <0> -0.1463 9 C7 -0.0928 -0.1440 0.2318 C.3 1 <0> -0.0931 10 H3 -0.8193 -0.5350 0.9573 H 1 <0> 0.0764 11 C8 1.3092 0.1157 0.7917 C.3 1 <0> -0.0741 12 C9 1.2998 0.5757 2.2633 C.3 1 <0> -0.1323 13 C10 2.3613 -0.9657 0.5672 C.3 1 <0> -0.1437 14 H4 -1.1317 -2.6143 -0.3953 H 1 <0> 0.0544 15 H5 -0.2623 -2.8400 -1.9320 H 1 <0> 0.0540 16 H6 0.6452 -2.7177 -0.4056 H 1 <0> 0.0576 17 H7 0.6803 -0.3973 -3.0553 H 1 <0> 0.0550 18 H8 1.7879 -1.2660 -2.0050 H 1 <0> 0.0652 19 H9 1.3268 1.6403 -2.3278 H 1 <0> 0.0604 20 H10 2.7650 0.7936 -1.7516 H 1 <0> 0.0629 21 H11 -0.7323 1.6661 -0.8736 H 1 <0> 0.0644 22 H12 -0.4780 1.9478 0.8999 H 1 <0> 0.0831 23 H13 0.8358 -0.1930 2.8813 H 1 <0> 0.0571 24 H14 2.3236 0.7422 2.5984 H 1 <0> 0.0574 25 H15 0.7335 1.5029 2.3506 H 1 <0> 0.0567 26 H16 2.5904 -1.0345 -0.4962 H 1 <0> 0.0665 27 H17 3.2667 -0.7116 1.1183 H 1 <0> 0.0519 28 H18 1.9785 -1.9236 0.9191 H 1 <0> 0.0548 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 11 1 16 6 8 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 13 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 @MOLECULE ZINC02539613 28 29 0 0 0 SMALL USER_CHARGES (1S,2S,5S)-2,6,6-trimethylnorpinane @ATOM 1 C1 -2.0824 2.3112 1.1945 C.3 1 <0> -0.1489 2 C2 -0.5715 2.0695 1.3404 C.3 1 <0> -0.0749 3 H1 -0.1032 3.0131 1.6139 H 1 <0> 0.0750 4 C3 -0.3371 1.0256 2.4375 C.3 1 <0> -0.1156 5 C4 1.0444 0.3852 2.2760 C.3 1 <0> -0.1051 6 C5 1.3221 0.1415 0.7867 C.3 1 <0> -0.1012 7 H2 2.0620 -0.6395 0.5919 H 1 <0> 0.0773 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1409 9 C7 -0.0188 1.5379 0.0105 C.3 1 <0> -0.0952 10 H3 -0.4693 1.9969 -0.8741 H 1 <0> 0.0776 11 C8 1.5167 1.4464 -0.0047 C.3 1 <0> -0.0808 12 C9 2.1028 1.2284 -1.4091 C.3 1 <0> -0.1310 13 C10 2.2478 2.5605 0.7415 C.3 1 <0> -0.1402 14 H4 -2.5773 1.3740 0.9395 H 1 <0> 0.0537 15 H5 -2.4825 2.6891 2.1354 H 1 <0> 0.0540 16 H6 -2.2590 3.0418 0.4051 H 1 <0> 0.0542 17 H7 -1.1091 0.2550 2.3816 H 1 <0> 0.0635 18 H8 -0.4001 1.5100 3.4165 H 1 <0> 0.0604 19 H9 1.0443 -0.5849 2.7964 H 1 <0> 0.0593 20 H10 1.8109 1.0031 2.7325 H 1 <0> 0.0702 21 H11 -0.8028 -0.4586 0.5818 H 1 <0> 0.0673 22 H12 0.1069 -0.4510 -0.9822 H 1 <0> 0.0804 23 H13 1.8185 2.0596 -2.0544 H 1 <0> 0.0572 24 H14 3.1895 1.1735 -1.3448 H 1 <0> 0.0572 25 H15 1.7159 0.2976 -1.8238 H 1 <0> 0.0569 26 H16 1.9493 2.5524 1.7898 H 1 <0> 0.0618 27 H17 3.3237 2.4011 0.6689 H 1 <0> 0.0535 28 H18 1.9924 3.5230 0.2984 H 1 <0> 0.0544 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 11 1 16 6 8 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 13 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 @MOLECULE ZINC04654765 32 33 0 0 0 SMALL USER_CHARGES methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate @ATOM 1 C1 4.2400 4.1071 -1.8450 C.3 1 <0> -0.0337 2 C2 3.3719 1.8888 -1.3341 C.3 1 <0> 0.0276 3 H1 4.0124 1.5219 -2.1361 H 1 <0> 0.1593 4 C3 4.0525 1.7871 0.0504 C.3 1 <0> -0.1425 5 C4 3.4924 3.0097 0.8389 C.3 1 <0> -0.1463 6 C5 2.5359 3.7180 -0.1479 C.3 1 <0> 0.0565 7 H2 2.5245 4.7988 -0.0070 H 1 <0> 0.1674 8 C6 1.1436 3.0864 0.0104 C.3 1 <0> -0.1087 9 H3 0.7048 3.4044 0.9561 H 1 <0> 0.1618 10 C7 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1052 11 H4 1.8394 1.2423 0.8814 H 1 <0> 0.0981 12 C8 2.0405 1.1243 -1.2608 C.3 1 <0> -0.1879 13 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5381 14 C9 0.2592 3.5197 -1.1303 C.2 1 <0> 0.4753 15 O2 0.6889 4.2651 -1.9785 O.2 1 <0> -0.5272 16 O3 -1.0061 3.0776 -1.2038 O.3 1 <0> -0.3113 17 C10 -1.8001 3.5360 -2.3297 C.3 1 <0> 0.0277 18 H5 4.6491 3.7357 -2.7846 H 1 <0> 0.1235 19 H6 3.9715 5.1577 -1.9557 H 1 <0> 0.1259 20 H7 4.9865 4.0039 -1.0576 H 1 <0> 0.1182 21 H8 3.7806 0.8514 0.5389 H 1 <0> 0.1145 22 H9 5.1350 1.8617 -0.0527 H 1 <0> 0.1055 23 H10 4.3038 3.6782 1.1265 H 1 <0> 0.1102 24 H11 2.9471 2.6747 1.7213 H 1 <0> 0.1168 25 H12 2.2366 0.0531 -1.2152 H 1 <0> 0.1244 26 H13 1.4408 1.3502 -2.1426 H 1 <0> 0.0917 27 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3969 28 H15 -2.7996 3.1054 -2.2687 H 1 <0> 0.1158 29 H16 -1.8708 4.6234 -2.3057 H 1 <0> 0.0728 30 H17 -1.3260 3.2232 -3.2600 H 1 <0> 0.0694 31 N1 3.0349 3.3023 -1.4618 N.4 1 <0> -0.3989 32 H18 2.3052 3.4279 -2.1731 H 1 <0> 0.4301 @BOND 1 1 18 1 2 1 19 1 3 1 20 1 4 1 31 1 5 2 3 1 6 2 12 1 7 2 4 1 8 2 31 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 1 16 6 8 1 17 6 31 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 12 1 23 10 13 1 24 12 25 1 25 12 26 1 26 13 27 1 27 14 15 2 28 14 16 1 29 16 17 1 30 17 28 1 31 17 29 1 32 17 30 1 33 31 32 1 @MOLECULE ZINC01850884 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1514 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1197 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0976 4 H1 0.2444 -0.0644 -2.1377 H 1 <0> 0.0542 5 C4 0.6303 -2.0233 -1.3286 C.3 1 <0> -0.1883 6 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5678 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0616 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0516 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 10 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0692 11 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0744 12 H7 1.1041 -2.4564 -0.4477 H 1 <0> 0.0637 13 H8 -0.4163 -2.3257 -1.3639 H 1 <0> 0.0659 14 H9 1.1405 -2.3748 -2.2254 H 1 <0> 0.0578 15 H10 2.6067 -0.3808 -1.9788 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 @MOLECULE ZINC03861736 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0844 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1056 3 C2 -0.6144 1.6101 1.3283 C.3 1 <0> 0.0594 4 H2 -1.5089 2.2139 1.1756 H 1 <0> 0.1372 5 C3 0.5538 2.4052 1.9848 C.3 1 <0> 0.0694 6 H3 0.4593 3.4854 1.8733 H 1 <0> 0.1368 7 C4 0.4857 1.9351 3.4566 C.3 1 <0> 0.0543 8 H4 1.4009 1.4121 3.7339 H 1 <0> 0.1261 9 C5 -0.7005 0.9844 3.4809 C.2 1 <0> 0.4618 10 O1 -1.3970 0.7168 4.4313 O.2 1 <0> -0.4137 11 O2 -0.8353 0.4957 2.2161 O.3 1 <0> -0.3350 12 O3 0.2604 3.0452 4.3278 O.3 1 <0> -0.5346 13 O4 1.7473 1.8737 1.3734 O.3 1 <0> -0.3751 14 C6 1.4263 1.6456 -0.0027 C.3 1 <0> 0.2264 15 H5 1.4632 2.5870 -0.5509 H 1 <0> 0.0881 16 O5 2.3250 0.6966 -0.5806 O.3 1 <0> -0.5394 17 O6 -0.7500 1.5807 -1.1116 O.3 1 <0> -0.5460 18 H6 0.2090 2.8067 5.2635 H 1 <0> 0.4001 19 H7 3.2442 0.9949 -0.6135 H 1 <0> 0.3968 20 H8 -0.3965 1.3048 -1.9684 H 1 <0> 0.3973 @BOND 1 1 2 1 2 1 14 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 11 1 7 3 5 1 8 5 6 1 9 5 7 1 10 5 13 1 11 7 8 1 12 7 9 1 13 7 12 1 14 9 10 2 15 9 11 1 16 12 18 1 17 13 14 1 18 14 15 1 19 14 16 1 20 16 19 1 21 17 20 1 @MOLECULE ZINC27643422 55 54 0 0 0 SMALL USER_CHARGES (5R,6Z,8Z,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid @ATOM 1 C1 -0.9784 1.3923 -3.6710 C.3 1 <0> -0.1558 2 C2 -0.2612 0.8559 -2.4305 C.3 1 <0> -0.1253 3 C3 -0.8357 1.5249 -1.1801 C.3 1 <0> -0.1231 4 C4 -0.1185 0.9885 0.0604 C.3 1 <0> -0.1137 5 C5 -0.6930 1.6574 1.3108 C.3 1 <0> -0.1010 6 C6 0.0134 1.1291 2.5327 C.2 1 <0> -0.1550 7 C7 0.5418 1.9617 3.3950 C.2 1 <0> -0.1542 8 C8 0.2996 3.4428 3.2581 C.3 1 <0> -0.0890 9 C9 -0.2521 3.9932 4.5748 C.3 1 <0> 0.1543 10 H1 0.3822 3.7152 5.4294 H 1 <0> 0.0589 11 C10 -0.3787 5.4918 4.4790 C.2 1 <0> -0.1988 12 C11 -1.5495 6.0789 4.7265 C.2 1 <0> -0.1142 13 C12 -1.6725 7.5355 4.6334 C.2 1 <0> -0.1369 14 C13 -2.8574 8.1297 4.8839 C.2 1 <0> -0.1093 15 C14 -4.0209 7.3183 5.2490 C.2 1 <0> -0.1362 16 C15 -5.1649 7.9101 5.5923 C.2 1 <0> -0.1173 17 C16 -5.3090 9.4045 5.4618 C.3 1 <0> 0.1353 18 H2 -4.4010 9.8408 5.0200 H 1 <0> 0.0600 19 C17 -6.5529 9.7264 4.6312 C.3 1 <0> -0.1477 20 C18 -6.6308 11.2358 4.3934 C.3 1 <0> -0.0991 21 C19 -7.8747 11.5577 3.5627 C.3 1 <0> -0.1576 22 C20 -7.9514 13.0444 3.3285 C.2 1 <0> 0.4577 23 O1 -7.0987 13.7718 3.7796 O.co2 1 <0> -0.6430 24 O2 -8.9671 13.5604 2.6187 O.co2 1 <0> -0.7778 25 O3 -5.4401 9.9856 6.7608 O.3 1 <0> -0.6008 26 O4 -1.5371 3.4219 4.8287 O.3 1 <0> -0.5904 27 H3 -0.5654 0.9114 -4.5700 H 1 <0> 0.0526 28 H4 -0.8321 2.4805 -3.7373 H 1 <0> 0.0545 29 H5 -2.0533 1.1707 -3.5976 H 1 <0> 0.0541 30 H6 -0.4075 -0.2323 -2.3642 H 1 <0> 0.0598 31 H7 0.8137 1.0775 -2.5039 H 1 <0> 0.0600 32 H8 -0.6894 2.6131 -1.2464 H 1 <0> 0.0621 33 H9 -1.9106 1.3033 -1.1067 H 1 <0> 0.0621 34 H10 -0.2648 -0.0997 0.1266 H 1 <0> 0.0603 35 H11 0.9564 1.2101 -0.0130 H 1 <0> 0.0608 36 H12 -0.5467 2.7456 1.2445 H 1 <0> 0.0758 37 H13 -1.7679 1.4358 1.3842 H 1 <0> 0.0692 38 H14 0.0853 0.0444 2.7005 H 1 <0> 0.1075 39 H15 1.1623 1.5798 4.2191 H 1 <0> 0.1069 40 H16 1.2464 3.9484 3.0173 H 1 <0> 0.0837 41 H17 -0.4273 3.6226 2.4523 H 1 <0> 0.0881 42 H18 0.4951 6.1012 4.2048 H 1 <0> 0.1172 43 H19 -2.4233 5.4695 5.0007 H 1 <0> 0.1236 44 H20 -0.7987 8.1449 4.3592 H 1 <0> 0.1175 45 H21 -2.9498 9.2236 4.8140 H 1 <0> 0.1267 46 H22 -3.9506 6.2206 5.2399 H 1 <0> 0.1225 47 H23 -6.0038 7.3077 5.9709 H 1 <0> 0.1201 48 H24 -6.4930 9.2055 3.6642 H 1 <0> 0.0666 49 H25 -7.4511 9.3936 5.1719 H 1 <0> 0.0685 50 H26 -6.6908 11.7567 5.3604 H 1 <0> 0.0609 51 H27 -5.7326 11.5687 3.8527 H 1 <0> 0.0601 52 H28 -7.8147 11.0368 2.5957 H 1 <0> 0.0626 53 H29 -8.7730 11.2248 4.1034 H 1 <0> 0.0631 54 H30 -5.5563 11.0743 6.8671 H 1 <0> 0.4107 55 H31 -2.0932 3.7001 5.7361 H 1 <0> 0.4025 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 1 25 9 11 1 26 9 26 1 27 11 12 2 28 11 42 1 29 12 13 1 30 12 43 1 31 13 14 2 32 13 44 1 33 14 15 1 34 14 45 1 35 15 16 2 36 15 46 1 37 16 17 1 38 16 47 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC00896168 24 24 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0857 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1155 3 H1 -0.8449 2.6776 -1.1815 H 1 <0> 0.0914 4 C3 0.0305 1.2040 -2.4882 C.3 1 <0> 0.0836 5 H2 1.0077 1.6867 -2.4722 H 1 <0> 0.0887 6 C4 -0.7463 1.6618 -3.7265 C.3 1 <0> 0.0848 7 H3 -0.2219 1.3390 -4.6258 H 1 <0> 0.0788 8 C5 -2.1452 1.0385 -3.6974 C.3 1 <0> 0.0588 9 H4 -2.0625 -0.0470 -3.7519 H 1 <0> 0.0848 10 C6 -2.8444 1.4335 -2.3940 C.3 1 <0> 0.2434 11 H5 -2.9642 2.5163 -2.3593 H 1 <0> 0.0651 12 O1 -2.0545 1.0055 -1.2826 O.3 1 <0> -0.3850 13 O2 -4.1287 0.8098 -2.3342 O.3 1 <0> -0.5478 14 O3 -2.9040 1.5160 -4.8101 O.3 1 <0> -0.5611 15 O4 -0.8576 3.0865 -3.7213 O.3 1 <0> -0.5565 16 O5 0.1979 -0.2146 -2.5269 O.3 1 <0> -0.5424 17 O6 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5684 18 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0664 19 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0640 20 H8 -4.6289 1.0156 -1.5326 H 1 <0> 0.3942 21 H9 -3.8041 1.1651 -4.8520 H 1 <0> 0.3946 22 H10 -1.3450 3.4456 -4.4753 H 1 <0> 0.3948 23 H11 0.6868 -0.5321 -3.2985 H 1 <0> 0.3832 24 H12 -0.2663 1.2624 2.0094 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC03871978 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2807 -4.4509 3.4010 C.3 1 <0> 0.0320 2 O1 1.5608 -3.9843 2.2582 O.3 1 <0> -0.1781 3 N1 1.4497 -2.5747 2.1836 N.2 1 <0> -0.2691 4 C2 0.8149 -2.0223 1.1867 C.2 1 <0> 0.1834 5 C3 0.6020 -0.5646 1.1660 C.2 1 <0> 0.0001 6 C4 1.0188 0.3186 2.1166 C.2 1 <0> -0.1310 7 C5 0.6038 1.5946 1.6935 C.2 1 <0> -0.2229 8 C6 -0.0391 1.4326 0.5185 C.2 1 <0> 0.0084 9 O2 -0.0338 0.1286 0.2010 O.3 1 <0> -0.1606 10 C7 0.3079 -2.8612 0.0747 C.2 1 <0> 0.5309 11 O3 0.3933 -4.0716 0.1390 O.2 1 <0> -0.4915 12 N2 -0.2476 -2.2814 -1.0078 N.am 1 <0> -0.6871 13 C8 -0.8536 -3.1103 -2.0528 C.3 1 <0> 0.1154 14 H1 -1.1894 -4.0771 -1.6779 H 1 <0> 0.1416 15 C9 -1.9131 -2.3787 -2.8599 C.3 1 <0> 0.1365 16 H2 -2.8109 -2.9492 -3.0979 H 1 <0> 0.1473 17 N3 -0.8415 -2.3487 -3.9000 N.am 1 <0> -0.5599 18 C10 -0.0035 -3.2157 -3.2993 C.2 1 <0> 0.5439 19 O4 0.9987 -3.8201 -3.6177 O.2 1 <0> -0.4210 20 C11 -0.7971 -1.4947 -5.0219 C.2 1 <0> 0.0891 21 C12 -1.5129 -0.3809 -5.0456 C.2 1 <0> -0.1864 22 C13 -2.4678 0.1331 -4.0179 C.3 1 <0> -0.0045 23 S1 -2.2111 -0.6446 -2.3763 S.3 1 <0> -0.2455 24 C14 -1.3413 0.4816 -6.2694 C.3 1 <0> 0.1584 25 O5 -2.0801 1.6938 -6.1052 O.3 1 <0> -0.3849 26 C15 -2.1167 2.5345 -7.1562 C.2 1 <0> 0.6475 27 O6 -1.5371 2.2469 -8.1847 O.2 1 <0> -0.5626 28 N4 -2.7961 3.6951 -7.0675 N.am 1 <0> -0.8349 29 C16 0.0506 -1.8436 -6.1734 C.2 1 <0> 0.5141 30 O7 0.0137 -1.1623 -7.1890 O.co2 1 <0> -0.6573 31 O8 0.7922 -2.8150 -6.1150 O.co2 1 <0> -0.6480 32 H3 1.7760 -4.1196 4.3086 H 1 <0> 0.0531 33 H4 2.3215 -5.5401 3.3850 H 1 <0> 0.1051 34 H5 3.2937 -4.0490 3.3813 H 1 <0> 0.0537 35 H6 1.5619 0.0842 3.0202 H 1 <0> 0.1589 36 H7 0.7684 2.5277 2.2118 H 1 <0> 0.1574 37 H8 -0.4819 2.2220 -0.0707 H 1 <0> 0.2128 38 H9 -0.2463 -1.3154 -1.0949 H 1 <0> 0.4199 39 H10 -2.3424 1.2119 -3.9250 H 1 <0> 0.1241 40 H11 -3.4866 -0.0776 -4.3433 H 1 <0> 0.0944 41 H12 -0.2852 0.7153 -6.4041 H 1 <0> 0.0945 42 H13 -1.7098 -0.0527 -7.1451 H 1 <0> 0.0987 43 H14 -3.2587 3.9247 -6.2464 H 1 <0> 0.4032 44 H15 -2.8224 4.3008 -7.8247 H 1 <0> 0.4208 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 10 1 9 5 9 1 10 5 6 2 11 6 7 1 12 6 35 1 13 7 8 2 14 7 36 1 15 8 9 1 16 8 37 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 38 1 21 13 14 1 22 13 18 1 23 13 15 1 24 15 16 1 25 15 23 1 26 15 17 1 27 17 18 am 28 17 20 1 29 18 19 2 30 20 21 2 31 20 29 1 32 21 22 1 33 21 24 1 34 22 23 1 35 22 39 1 36 22 40 1 37 24 25 1 38 24 41 1 39 24 42 1 40 25 26 1 41 26 27 2 42 26 28 am 43 28 43 1 44 28 44 1 45 29 30 2 46 29 31 1 @MOLECULE ZINC02140511 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5243 0.0104 C.3 1 <0> -0.1425 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0335 3 C3 -1.4828 -0.4623 0.1448 C.3 1 <0> -0.0917 4 C4 -1.5362 -1.8818 -0.1823 C.3 1 <0> -0.1213 5 C5 -0.8119 -2.8729 0.6982 C.3 1 <0> -0.0952 6 C6 0.6005 -3.0578 0.2444 C.3 1 <0> -0.0495 7 C7 1.4677 -1.8632 0.7366 C.3 1 <0> -0.0753 8 H1 2.2469 -2.2042 1.4537 H 1 <0> 0.0900 9 C8 0.7382 -0.5778 1.2331 C.3 1 <0> -0.0785 10 H2 0.1359 -0.6964 2.1381 H 1 <0> 0.0944 11 C9 2.0201 0.3127 1.3960 C.3 1 <0> -0.1299 12 C10 2.8296 -0.0038 0.1147 C.3 1 <0> -0.1268 13 C11 2.0336 -1.1745 -0.5641 C.3 1 <0> -0.0742 14 H3 2.6461 -1.7610 -1.2450 H 1 <0> 0.0973 15 C12 0.7954 -0.4773 -1.1649 C.2 1 <0> -0.0753 16 C13 0.5156 -0.3064 -2.4372 C.2 1 <0> -0.1976 17 C14 0.7298 -3.3707 -1.2259 C.3 1 <0> -0.1464 18 C15 1.1306 -4.3004 1.0107 C.3 1 <0> -0.1533 19 H4 1.0039 1.9016 0.0027 H 1 <0> 0.0594 20 H5 -0.5458 1.8853 -0.8726 H 1 <0> 0.0542 21 H6 -0.5288 1.8758 0.9072 H 1 <0> 0.0552 22 H7 -1.7999 -0.2726 1.1711 H 1 <0> 0.0673 23 H8 -2.0902 0.1330 -0.5377 H 1 <0> 0.0639 24 H9 -2.6145 -2.1765 -0.1325 H 1 <0> 0.0358 25 H10 -1.2993 -2.0301 -1.2351 H 1 <0> 0.0675 26 H11 -0.8173 -2.5243 1.7364 H 1 <0> 0.0631 27 H12 -1.3277 -3.8408 0.6650 H 1 <0> 0.0583 28 H13 1.8359 1.3589 1.5376 H 1 <0> 0.0733 29 H14 2.5910 -0.0535 2.2709 H 1 <0> 0.0523 30 H15 2.8606 0.8540 -0.5485 H 1 <0> 0.0633 31 H16 3.8301 -0.3448 0.3686 H 1 <0> 0.0638 32 H17 -0.3763 0.2293 -2.7268 H 1 <0> 0.0998 33 H18 1.1776 -0.7018 -3.1935 H 1 <0> 0.1004 34 H19 0.3061 -2.5537 -1.8099 H 1 <0> 0.0728 35 H20 1.7828 -3.4912 -1.4805 H 1 <0> 0.0544 36 H21 0.1941 -4.2932 -1.4496 H 1 <0> 0.0510 37 H22 0.5186 -5.1680 0.7636 H 1 <0> 0.0508 38 H23 2.1644 -4.4912 0.7227 H 1 <0> 0.0512 39 H24 1.0807 -4.1143 2.0835 H 1 <0> 0.0514 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 9 1 6 2 15 1 7 2 3 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 17 1 19 6 18 1 20 7 8 1 21 7 13 1 22 7 9 1 23 9 10 1 24 9 11 1 25 11 12 1 26 11 28 1 27 11 29 1 28 12 13 1 29 12 30 1 30 12 31 1 31 13 14 1 32 13 15 1 33 15 16 2 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 18 39 1 @MOLECULE ZINC01531061 38 37 0 0 0 SMALL USER_CHARGES 12-hydroxydodecanoic acid @ATOM 1 C1 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1208 2 C2 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 3 C3 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1196 4 C4 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 5 C5 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0990 6 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 7 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 8 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6425 9 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1198 10 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1196 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1175 12 C11 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1219 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> 0.0737 14 O2 10.2020 13.4309 -0.0232 O.3 1 <0> -0.5771 15 H1 6.2449 7.1254 0.8707 H 1 <0> 0.0605 16 H2 6.2279 7.1350 -0.9091 H 1 <0> 0.0605 17 H3 3.7681 7.4471 -0.8840 H 1 <0> 0.0588 18 H4 3.7851 7.4376 0.8959 H 1 <0> 0.0588 19 H5 4.7244 5.1428 0.8746 H 1 <0> 0.0597 20 H6 4.7074 5.1524 -0.9053 H 1 <0> 0.0597 21 H7 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 22 H8 2.2646 5.4550 0.8998 H 1 <0> 0.0553 23 H9 3.2039 3.1603 0.8785 H 1 <0> 0.0584 24 H10 3.1869 3.1698 -0.9014 H 1 <0> 0.0584 25 H11 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 26 H12 0.7441 3.4725 0.9036 H 1 <0> 0.0612 27 H13 5.2886 9.4297 -0.8878 H 1 <0> 0.0603 28 H14 5.3056 9.4201 0.8920 H 1 <0> 0.0603 29 H15 7.7653 9.1080 0.8669 H 1 <0> 0.0623 30 H16 7.7483 9.1175 -0.9130 H 1 <0> 0.0623 31 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0629 32 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0629 33 H19 9.2858 11.0905 0.8630 H 1 <0> 0.0689 34 H20 9.2688 11.1001 -0.9169 H 1 <0> 0.0689 35 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0447 36 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0447 37 H23 10.3157 14.3912 -0.0192 H 1 <0> 0.3788 38 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 9 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 1 18 6 25 1 19 6 26 1 20 7 8 2 21 7 38 1 22 9 10 1 23 9 27 1 24 9 28 1 25 10 11 1 26 10 29 1 27 10 30 1 28 11 12 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 14 1 35 13 35 1 36 13 36 1 37 14 37 1 @MOLECULE ZINC08219019 51 50 0 0 0 SMALL USER_CHARGES (9Z,11E)-octadeca-9,11-dienoic acid @ATOM 1 C1 -0.1864 1.8004 -6.0999 C.3 1 <0> -0.1538 2 C2 0.4701 1.2486 -4.8328 C.3 1 <0> -0.1264 3 C3 -0.3032 1.7339 -3.6050 C.3 1 <0> -0.1208 4 C4 0.3533 1.1821 -2.3379 C.3 1 <0> -0.1220 5 C5 -0.4200 1.6674 -1.1102 C.3 1 <0> -0.1148 6 C6 0.2365 1.1156 0.1569 C.3 1 <0> -0.0925 7 C7 -0.5252 1.5936 1.3662 C.2 1 <0> -0.1510 8 C8 -0.9946 0.7152 2.2457 C.2 1 <0> -0.1322 9 C9 -1.7381 1.1818 3.4263 C.2 1 <0> -0.1438 10 C10 -2.2884 0.3015 4.2556 C.2 1 <0> -0.1356 11 C11 -2.0355 -1.1720 4.0664 C.3 1 <0> -0.1022 12 C12 -1.5037 -1.7698 5.3706 C.3 1 <0> -0.1143 13 C13 -1.2470 -3.2658 5.1785 C.3 1 <0> -0.1191 14 C14 -0.7152 -3.8635 6.4827 C.3 1 <0> -0.1193 15 C15 -0.4585 -5.3596 6.2907 C.3 1 <0> -0.1197 16 C16 0.0733 -5.9573 7.5948 C.3 1 <0> -0.0989 17 C17 0.3301 -7.4533 7.4028 C.3 1 <0> -0.1582 18 C18 0.8538 -8.0421 8.6873 C.2 1 <0> 0.4568 19 O1 1.0061 -7.3374 9.6569 O.co2 1 <0> -0.6426 20 H1 -1.2168 1.4497 -6.1575 H 1 <0> 0.0532 21 H2 -0.1745 2.8899 -6.0703 H 1 <0> 0.0527 22 H3 0.3645 1.4547 -6.9746 H 1 <0> 0.0528 23 H4 1.5005 1.5993 -4.7752 H 1 <0> 0.0603 24 H5 0.4582 0.1591 -4.8624 H 1 <0> 0.0609 25 H6 -1.3336 1.3832 -3.6626 H 1 <0> 0.0608 26 H7 -0.2913 2.8234 -3.5754 H 1 <0> 0.0602 27 H8 1.3837 1.5328 -2.2804 H 1 <0> 0.0614 28 H9 0.3414 0.0926 -2.3675 H 1 <0> 0.0620 29 H10 -1.4504 1.3167 -1.1677 H 1 <0> 0.0622 30 H11 -0.4081 2.7569 -1.0806 H 1 <0> 0.0614 31 H12 0.2246 0.0261 0.1273 H 1 <0> 0.0665 32 H13 1.2669 1.4663 0.2145 H 1 <0> 0.0718 33 H14 -0.6894 2.6502 1.5181 H 1 <0> 0.1077 34 H15 -0.8303 -0.3414 2.0939 H 1 <0> 0.1176 35 H16 -1.8367 2.2399 3.6189 H 1 <0> 0.1104 36 H17 -2.9168 0.6420 5.0652 H 1 <0> 0.1117 37 H18 -2.9665 -1.6682 3.7924 H 1 <0> 0.0708 38 H19 -1.3004 -1.3158 3.2745 H 1 <0> 0.0731 39 H20 -0.5727 -1.2736 5.6446 H 1 <0> 0.0619 40 H21 -2.2388 -1.6260 6.1624 H 1 <0> 0.0619 41 H22 -2.1780 -3.7620 4.9045 H 1 <0> 0.0598 42 H23 -0.5119 -3.4096 4.3867 H 1 <0> 0.0592 43 H24 0.2158 -3.3673 6.7567 H 1 <0> 0.0600 44 H25 -1.4503 -3.7197 7.2746 H 1 <0> 0.0600 45 H26 -1.3895 -5.8557 6.0166 H 1 <0> 0.0555 46 H27 0.2766 -5.5033 5.4988 H 1 <0> 0.0554 47 H28 1.0043 -5.4611 7.8689 H 1 <0> 0.0584 48 H29 -0.6618 -5.8135 8.3867 H 1 <0> 0.0584 49 H30 -0.6010 -7.9495 7.1287 H 1 <0> 0.0612 50 H31 1.0651 -7.5971 6.6109 H 1 <0> 0.0612 51 O2 1.1511 -9.3493 8.7543 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 2 21 7 33 1 22 8 9 1 23 8 34 1 24 9 10 2 25 9 35 1 26 10 11 1 27 10 36 1 28 11 12 1 29 11 37 1 30 11 38 1 31 12 13 1 32 12 39 1 33 12 40 1 34 13 14 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 43 1 39 14 44 1 40 15 16 1 41 15 45 1 42 15 46 1 43 16 17 1 44 16 47 1 45 16 48 1 46 17 18 1 47 17 49 1 48 17 50 1 49 18 19 2 50 18 51 1 @MOLECULE ZINC00057505 29 30 0 0 0 SMALL USER_CHARGES (2S)-2-amino-3-(1H-indol-3-yl)propanamide @ATOM 1 C1 0.5928 4.0816 0.0183 C.ar 1 <0> -0.1171 2 C2 -0.7296 3.6591 0.0287 C.ar 1 <0> -0.0916 3 C3 -1.0384 2.3167 0.0295 C.ar 1 <0> -0.1110 4 C4 -0.0166 1.3726 0.0096 C.ar 1 <0> 0.0994 5 C5 1.3217 1.8059 -0.0009 C.ar 1 <0> -0.1188 6 C6 1.6119 3.1717 0.0037 C.ar 1 <0> -0.1153 7 C7 2.1403 0.5912 -0.0152 C.2 1 <0> -0.2404 8 C8 1.2950 -0.4517 -0.0127 C.2 1 <0> 0.1054 9 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5833 10 H1 -0.7842 -0.5720 0.0062 H 1 <0> 0.4271 11 C9 3.6457 0.5248 -0.0299 C.3 1 <0> -0.0520 12 C10 4.1744 0.6196 1.4027 C.3 1 <0> 0.0172 13 H2 3.7112 -0.1556 2.0131 H 1 <0> 0.1627 14 C11 5.6695 0.4304 1.4000 C.2 1 <0> 0.5111 15 O1 6.4029 1.3941 1.4651 O.2 1 <0> -0.5230 16 N2 6.1916 -0.8099 1.3253 N.am 1 <0> -0.8246 17 H3 0.8178 5.1379 0.0214 H 1 <0> 0.1325 18 H4 -1.5243 4.3904 0.0398 H 1 <0> 0.1361 19 H5 -2.0702 1.9980 0.0428 H 1 <0> 0.1301 20 H6 2.6383 3.5077 -0.0040 H 1 <0> 0.1169 21 H7 1.5915 -1.4901 -0.0211 H 1 <0> 0.1799 22 H8 3.9635 -0.4191 -0.4727 H 1 <0> 0.1211 23 H9 4.0402 1.3532 -0.6183 H 1 <0> 0.1040 24 H10 5.6050 -1.5807 1.2732 H 1 <0> 0.4129 25 H11 7.1539 -0.9318 1.3235 H 1 <0> 0.4248 26 H12 4.1306 2.0049 2.9251 H 1 <0> 0.4401 27 H13 4.2673 2.6763 1.4097 H 1 <0> 0.4413 28 N3 3.8238 1.9397 1.9559 N.4 1 <0> -0.6310 29 H14 2.8050 2.0617 1.9181 H 1 <0> 0.4457 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 21 1 17 9 10 1 18 11 12 1 19 11 22 1 20 11 23 1 21 12 13 1 22 12 14 1 23 12 28 1 24 14 15 2 25 14 16 am 26 16 24 1 27 16 25 1 28 26 28 1 29 27 28 1 30 28 29 1 @MOLECULE ZINC01529385 15 14 0 0 0 SMALL USER_CHARGES (2E,4E)-3-hydroxyhexa-2,4-dienedioic acid @ATOM 1 C1 -0.2955 0.1422 0.7409 C.2 1 <0> -0.1961 2 C2 0.7585 -0.6822 0.9080 C.2 1 <0> -0.1028 3 C3 0.5515 -2.0462 1.4127 C.2 1 <0> 0.4754 4 O1 -0.5698 -2.4317 1.6797 O.co2 1 <0> -0.6187 5 C4 -0.0885 1.5057 0.2363 C.2 1 <0> 0.3725 6 C5 -1.1591 2.2928 -0.0557 C.3 1 <0> -0.1998 7 C6 -2.4649 1.7438 -0.0480 C.2 1 <0> 0.4761 8 O2 -2.6207 0.5472 0.1058 O.co2 1 <0> -0.6030 9 O3 1.1669 1.9773 0.0566 O.2 1 <0> -0.6032 10 H1 -1.2919 -0.2003 0.9781 H 1 <0> 0.1904 11 H2 1.7549 -0.3397 0.6707 H 1 <0> 0.1069 12 H3 -1.0133 3.3362 -0.2934 H 1 <0> 0.1339 13 H4 -0.9390 2.6420 0.8551 H 1 <0> 0.1134 14 O4 1.6054 -2.8705 1.5797 O.co2 1 <0> -0.7734 15 O5 -3.5360 2.5483 -0.2112 O.co2 1 <0> -0.7718 @BOND 1 1 2 2 2 1 5 1 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 14 1 8 5 6 1 9 5 9 2 10 6 7 1 11 6 12 1 12 6 13 1 13 7 8 2 14 7 15 1 @MOLECULE ZINC04095677 61 60 0 0 0 SMALL USER_CHARGES (3R,7R,11S)-3,7,11,15-tetramethylhexadecanoic acid @ATOM 1 C1 -0.6899 3.1325 -3.7869 C.3 1 <0> -0.1495 2 C2 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0986 3 C3 -0.1353 1.0115 -4.9853 C.3 1 <0> -0.1485 4 C4 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1155 5 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1226 6 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1150 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0921 8 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0676 9 C8 -0.6410 3.1050 1.3386 C.3 1 <0> -0.1500 10 C9 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1149 11 C10 -0.8547 1.3640 3.7528 C.3 1 <0> -0.1217 12 C11 -0.1896 0.7560 4.9893 C.3 1 <0> -0.1143 13 C12 -0.9805 1.1487 6.2388 C.3 1 <0> -0.0922 14 H2 -1.0729 2.2338 6.2842 H 1 <0> 0.0675 15 C13 -2.3742 0.5202 6.1786 C.3 1 <0> -0.1494 16 C14 -0.2480 0.6466 7.4847 C.3 1 <0> -0.1140 17 C15 -0.9714 1.1454 8.7373 C.3 1 <0> -0.1204 18 C16 -0.2389 0.6434 9.9832 C.3 1 <0> -0.1146 19 C17 -0.9623 1.1421 11.2357 C.3 1 <0> -0.0724 20 H3 -1.0550 2.2274 11.1939 H 1 <0> 0.0669 21 C18 -2.3555 0.5135 11.3044 C.3 1 <0> -0.1451 22 C19 -0.1623 0.7462 12.4784 C.3 1 <0> -0.1543 23 C20 -0.8085 1.3418 13.7026 C.2 1 <0> 0.4593 24 O1 -1.8065 2.0139 13.5925 O.co2 1 <0> -0.6373 25 H4 -1.2171 3.4936 -4.6700 H 1 <0> 0.0514 26 H5 -1.1468 3.5561 -2.8925 H 1 <0> 0.0569 27 H6 0.3559 3.4354 -3.8389 H 1 <0> 0.0532 28 H7 -1.8223 1.3032 -3.6778 H 1 <0> 0.0678 29 H8 -0.1970 -0.0759 -4.9446 H 1 <0> 0.0531 30 H9 -0.6624 1.3726 -5.8684 H 1 <0> 0.0527 31 H10 0.9105 1.3144 -5.0373 H 1 <0> 0.0533 32 H11 0.9860 1.4765 -2.4981 H 1 <0> 0.0604 33 H12 -0.0218 0.0093 -2.4963 H 1 <0> 0.0598 34 H13 -1.7753 1.2154 -1.2238 H 1 <0> 0.0590 35 H14 -0.7675 2.6825 -1.2255 H 1 <0> 0.0665 36 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.0594 37 H16 1.0099 1.4631 0.0003 H 1 <0> 0.0600 38 H17 -1.1148 3.5381 0.4577 H 1 <0> 0.0531 39 H18 -1.1511 3.4565 2.2354 H 1 <0> 0.0566 40 H19 0.4057 3.4074 1.3739 H 1 <0> 0.0524 41 H20 -0.0472 -0.1146 2.4102 H 1 <0> 0.0592 42 H21 0.9570 1.3444 2.5873 H 1 <0> 0.0597 43 H22 -0.8712 2.4498 3.8460 H 1 <0> 0.0624 44 H23 -1.8754 0.9909 3.6688 H 1 <0> 0.0624 45 H24 -0.1730 -0.3298 4.8962 H 1 <0> 0.0590 46 H25 0.8311 1.1291 5.0733 H 1 <0> 0.0590 47 H26 -2.9376 0.7999 7.0688 H 1 <0> 0.0581 48 H27 -2.8960 0.8779 5.2910 H 1 <0> 0.0515 49 H28 -2.2817 -0.5649 6.1332 H 1 <0> 0.0514 50 H29 -0.2336 -0.4433 7.4833 H 1 <0> 0.0584 51 H30 0.7747 1.0235 7.4815 H 1 <0> 0.0579 52 H31 -0.9858 2.2353 8.7388 H 1 <0> 0.0578 53 H32 -1.9942 0.7685 8.7405 H 1 <0> 0.0658 54 H33 -0.2245 -0.4465 9.9817 H 1 <0> 0.0546 55 H34 0.7838 1.0203 9.9800 H 1 <0> 0.0540 56 H35 -2.2628 -0.5717 11.3463 H 1 <0> 0.0362 57 H36 -2.8709 0.8688 12.1968 H 1 <0> 0.0797 58 H37 -2.9254 0.7955 10.4192 H 1 <0> 0.0390 59 H38 -0.1451 -0.3399 12.5686 H 1 <0> 0.0605 60 H39 0.8578 1.1195 12.3880 H 1 <0> 0.0599 61 O2 -0.2754 1.1256 14.9154 O.co2 1 <0> -0.7811 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 38 1 24 9 39 1 25 9 40 1 26 10 11 1 27 10 41 1 28 10 42 1 29 11 12 1 30 11 43 1 31 11 44 1 32 12 13 1 33 12 45 1 34 12 46 1 35 13 14 1 36 13 15 1 37 13 16 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 2 60 23 61 1 @MOLECULE ZINC00135484 18 18 0 0 0 SMALL USER_CHARGES 4-(hydroxymethyl)benzoic acid @ATOM 1 C1 -0.3570 2.7804 1.8166 C.ar 1 <0> -0.1188 2 C2 -1.0018 3.2336 2.9487 C.ar 1 <0> -0.0819 3 C3 -2.0137 2.4645 3.5269 C.ar 1 <0> -0.1066 4 C4 -2.3694 1.2433 2.9508 C.ar 1 <0> -0.0908 5 C5 -1.7199 0.8047 1.8157 C.ar 1 <0> -0.1179 6 C6 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.1078 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1231 8 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5671 9 C8 -2.7052 2.9409 4.7423 C.2 1 <0> 0.4880 10 O2 -3.5853 2.2699 5.2428 O.co2 1 <0> -0.6307 11 H1 0.4286 3.3723 1.3707 H 1 <0> 0.1157 12 H2 -0.7221 4.1792 3.3891 H 1 <0> 0.1319 13 H3 -3.1514 0.6438 3.3928 H 1 <0> 0.1280 14 H4 -1.9943 -0.1395 1.3688 H 1 <0> 0.1155 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0500 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0503 17 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3730 18 O3 -2.3596 4.1195 5.2956 O.co2 1 <0> -0.7539 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC04097541 20 20 0 0 0 SMALL USER_CHARGES 4-(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 0.4186 3.5533 1.2882 C.3 1 <0> 0.0300 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.1150 3 C3 2.5333 3.7573 0.0966 C.3 1 <0> 0.1020 4 H1 3.3205 3.0043 0.1337 H 1 <0> 0.0912 5 C4 2.4816 4.5520 1.4203 C.3 1 <0> 0.2094 6 H2 3.0113 5.4988 1.3153 H 1 <0> 0.1096 7 O1 1.0759 4.7857 1.6557 O.3 1 <0> -0.3753 8 O2 3.0436 3.7841 2.4864 O.3 1 <0> -0.5711 9 O3 2.7343 4.6394 -1.0095 O.3 1 <0> -0.5227 10 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0541 11 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5716 12 O5 0.4443 3.5290 -1.1560 O.3 1 <0> -0.5249 13 H3 -0.6365 3.7330 1.0818 H 1 <0> 0.1044 14 H4 0.5288 2.8119 2.0795 H 1 <0> 0.0765 15 H5 2.9941 4.2156 3.3504 H 1 <0> 0.3930 16 H6 3.5907 5.0885 -1.0039 H 1 <0> 0.3809 17 H7 1.8401 1.2428 0.8812 H 1 <0> 0.0640 18 H8 1.8231 1.2523 -0.8987 H 1 <0> 0.0627 19 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3902 20 H10 -0.4454 3.1606 -1.2439 H 1 <0> 0.3826 @BOND 1 1 7 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 10 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 9 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 15 1 15 9 16 1 16 10 11 1 17 10 17 1 18 10 18 1 19 11 19 1 20 12 20 1 @MOLECULE ZINC04097542 22 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.1461 3.0871 0.0077 C.3 1 <0> 0.1275 2 H1 2.1347 3.5439 0.0523 H 1 <0> 0.0737 3 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1016 4 H2 1.8416 1.2415 0.8798 H 1 <0> 0.0857 5 C3 2.0383 1.1341 -1.2649 C.3 1 <0> 0.0248 6 H3 3.0422 1.5586 -1.2515 H 1 <0> 0.0707 7 O1 1.3371 1.6051 -2.4176 O.3 1 <0> -0.3680 8 C4 1.2167 3.0274 -2.4865 C.3 1 <0> 0.2353 9 H4 2.2099 3.4766 -2.4891 H 1 <0> 0.0516 10 C5 0.4318 3.5311 -1.2725 C.3 1 <0> 0.0595 11 H5 -0.5751 3.1140 -1.2912 H 1 <0> 0.0880 12 O2 0.3584 4.9578 -1.3081 O.3 1 <0> -0.5663 13 O3 0.5265 3.3898 -3.6841 O.3 1 <0> -0.5499 14 C6 2.1287 -0.3694 -1.3112 C.2 1 <0> 0.4721 15 O4 1.5665 -0.9817 -2.1881 O.co2 1 <0> -0.6029 16 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5498 17 O6 0.3816 3.4897 1.1459 O.3 1 <0> -0.5441 18 H6 -0.0828 5.3095 -2.0935 H 1 <0> 0.3869 19 H7 0.9679 3.1020 -4.4949 H 1 <0> 0.3895 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3861 21 H9 0.2531 4.4456 1.2152 H 1 <0> 0.3782 22 O7 2.8337 -1.0285 -0.3783 O.co2 1 <0> -0.7502 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 5 1 7 3 16 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 18 1 18 13 19 1 19 14 15 2 20 14 22 1 21 16 20 1 22 17 21 1 @MOLECULE ZINC04097544 20 20 0 0 0 SMALL USER_CHARGES tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 3.2429 3.2066 -1.3409 C.3 1 <0> 0.0441 2 C2 2.5393 3.7175 -0.0809 C.3 1 <0> 0.0384 3 H1 3.1205 3.4418 0.7991 H 1 <0> 0.0787 4 C3 1.1461 3.0871 0.0077 C.3 1 <0> 0.1193 5 H2 0.6596 3.4027 0.9306 H 1 <0> 0.0810 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1018 7 H3 1.8416 1.2415 0.8798 H 1 <0> 0.0845 8 C5 2.0383 1.1341 -1.2649 C.3 1 <0> 0.2374 9 H4 1.4618 1.4188 -2.1451 H 1 <0> 0.0738 10 O1 3.3127 1.7798 -1.3006 O.3 1 <0> -0.4018 11 O2 2.2223 -0.2829 -1.2533 O.3 1 <0> -0.5466 12 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5428 13 O4 0.3616 3.5020 -1.1123 O.3 1 <0> -0.5491 14 O5 2.4167 5.1397 -0.1458 O.3 1 <0> -0.5565 15 H5 2.6821 3.5184 -2.2221 H 1 <0> 0.0715 16 H6 4.2509 3.6187 -1.3868 H 1 <0> 0.1040 17 H7 2.6929 -0.6248 -2.0257 H 1 <0> 0.3942 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3897 19 H9 0.2319 4.4586 -1.1690 H 1 <0> 0.3880 20 H10 3.2623 5.6052 -0.2037 H 1 <0> 0.3904 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC54399384 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3058 0.0092 C.2 1 <0> -0.2022 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1212 3 C3 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.1170 4 C4 1.3689 -1.7024 1.1438 C.2 1 <0> 0.5029 5 O1 0.4302 -1.7832 1.9075 O.2 1 <0> -0.5605 6 N1 2.4582 -2.4736 1.3310 N.am 1 <0> -0.7010 7 C5 2.5084 -3.4095 2.4570 C.3 1 <0> 0.0497 8 C6 3.8235 -4.1452 2.4405 C.2 1 <0> 0.4901 9 O2 4.6429 -3.9095 1.5689 O.co2 1 <0> -0.6926 10 O3 4.0681 -4.9759 3.2986 O.co2 1 <0> -0.6887 11 H1 0.9122 1.8585 0.0033 H 1 <0> 0.0948 12 H2 -0.9582 1.8330 0.0166 H 1 <0> 0.0976 13 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1135 14 H4 1.4134 -1.2911 -0.9498 H 1 <0> 0.1013 15 H5 2.1349 -0.0241 0.0711 H 1 <0> 0.0950 16 H6 3.2090 -2.4090 0.7202 H 1 <0> 0.4080 17 H7 2.4122 -2.8581 3.3923 H 1 <0> 0.0651 18 H8 1.6907 -4.1251 2.3714 H 1 <0> 0.0652 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 3 1 5 2 13 1 6 3 4 1 7 3 14 1 8 3 15 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC08216595 10 9 0 0 0 SMALL USER_CHARGES 2-sulfanylethanol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0922 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.0746 3 S1 2.7918 3.8455 -0.0039 S.3 1 <0> -0.2366 4 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5723 5 H1 1.8401 1.2428 0.8812 H 1 <0> 0.0600 6 H2 1.8231 1.2523 -0.8987 H 1 <0> 0.0600 7 H3 0.5912 3.4042 -0.8753 H 1 <0> 0.0915 8 H4 0.6082 3.3946 0.9045 H 1 <0> 0.0915 9 H5 2.5403 5.1667 0.0056 H 1 <0> 0.0996 10 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.3887 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 1 6 2 7 1 7 2 8 1 8 3 9 1 9 4 10 1 @MOLECULE ZINC04095678 61 60 0 0 0 SMALL USER_CHARGES (3R,7S,11R)-3,7,11,15-tetramethylhexadecanoic acid @ATOM 1 C1 0.0726 1.6185 2.5055 C.3 1 <0> -0.1496 2 C2 -0.7348 2.0192 1.2692 C.3 1 <0> -0.0985 3 C3 -0.8659 3.5427 1.2174 C.3 1 <0> -0.1485 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1154 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1225 6 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1150 7 C7 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0920 8 H1 1.1870 -2.3897 -0.3400 H 1 <0> 0.0676 9 C8 -0.6921 -2.5562 -1.3801 C.3 1 <0> -0.1500 10 C9 1.5619 -2.5197 -2.4574 C.3 1 <0> -0.1149 11 C10 1.6872 -4.0433 -2.3962 C.3 1 <0> -0.1217 12 C11 2.5101 -4.5356 -3.5884 C.3 1 <0> -0.1143 13 C12 2.6355 -6.0592 -3.5271 C.3 1 <0> -0.0920 14 H2 1.6418 -6.5036 -3.4718 H 1 <0> 0.0674 15 C13 3.4410 -6.4553 -2.2881 C.3 1 <0> -0.1498 16 C14 3.3503 -6.5630 -4.7826 C.3 1 <0> -0.1141 17 C15 3.3653 -8.0930 -4.7816 C.3 1 <0> -0.1202 18 C16 4.0801 -8.5967 -6.0371 C.3 1 <0> -0.1146 19 C17 4.0951 -10.1267 -6.0361 C.3 1 <0> -0.0723 20 H3 4.5415 -10.4850 -5.1086 H 1 <0> 0.0669 21 C18 2.6621 -10.6509 -6.1483 C.3 1 <0> -0.1453 22 C19 4.9166 -10.6293 -7.2250 C.3 1 <0> -0.1543 23 C20 5.0345 -12.1301 -7.1554 C.2 1 <0> 0.4593 24 O1 4.5148 -12.7355 -6.2481 O.co2 1 <0> -0.6372 25 H4 -0.4375 1.9701 3.4023 H 1 <0> 0.0514 26 H5 0.1660 0.5332 2.5425 H 1 <0> 0.0571 27 H6 1.0647 2.0669 2.4525 H 1 <0> 0.0531 28 H7 -1.7269 1.5708 1.3222 H 1 <0> 0.0677 29 H8 -1.4411 3.8281 0.3366 H 1 <0> 0.0531 30 H9 -1.3760 3.8942 2.1142 H 1 <0> 0.0527 31 H10 0.1262 3.9911 1.1644 H 1 <0> 0.0534 32 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0603 33 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0599 34 H13 0.5293 -0.3651 0.8851 H 1 <0> 0.0626 35 H14 -1.0205 -0.3814 0.0098 H 1 <0> 0.0628 36 H15 0.1910 -0.1364 -2.1398 H 1 <0> 0.0598 37 H16 1.7408 -0.1202 -1.2645 H 1 <0> 0.0595 38 H17 -0.6774 -3.6460 -1.3861 H 1 <0> 0.0565 39 H18 -1.2784 -2.2054 -0.5308 H 1 <0> 0.0533 40 H19 -1.1402 -2.1938 -2.3053 H 1 <0> 0.0523 41 H20 1.0657 -2.2329 -3.3846 H 1 <0> 0.0596 42 H21 2.5550 -2.0717 -2.4232 H 1 <0> 0.0592 43 H22 2.1834 -4.3300 -1.4690 H 1 <0> 0.0624 44 H23 0.6941 -4.4912 -2.4304 H 1 <0> 0.0623 45 H24 2.0140 -4.2489 -4.5155 H 1 <0> 0.0589 46 H25 3.5033 -4.0877 -3.5541 H 1 <0> 0.0590 47 H26 4.4348 -6.0109 -2.3435 H 1 <0> 0.0515 48 H27 2.9319 -6.0964 -1.3937 H 1 <0> 0.0515 49 H28 3.5304 -7.5408 -2.2445 H 1 <0> 0.0584 50 H29 2.8247 -6.2054 -5.6681 H 1 <0> 0.0579 51 H30 4.3742 -6.1896 -4.7923 H 1 <0> 0.0583 52 H31 3.8909 -8.4506 -3.8962 H 1 <0> 0.0614 53 H32 2.3413 -8.4664 -4.7720 H 1 <0> 0.0621 54 H33 3.5545 -8.2391 -6.9226 H 1 <0> 0.0544 55 H34 5.1041 -8.2233 -6.0468 H 1 <0> 0.0541 56 H35 2.6729 -11.7408 -6.1476 H 1 <0> 0.0797 57 H36 2.0769 -10.2928 -5.3014 H 1 <0> 0.0392 58 H37 2.2157 -10.2925 -7.0759 H 1 <0> 0.0362 59 H38 4.4218 -10.3464 -8.1541 H 1 <0> 0.0605 60 H39 5.9114 -10.1849 -7.1932 H 1 <0> 0.0599 61 O2 5.7169 -12.7943 -8.1015 O.co2 1 <0> -0.7811 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 38 1 24 9 39 1 25 9 40 1 26 10 11 1 27 10 41 1 28 10 42 1 29 11 12 1 30 11 43 1 31 11 44 1 32 12 13 1 33 12 45 1 34 12 46 1 35 13 14 1 36 13 15 1 37 13 16 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 2 60 23 61 1 @MOLECULE ZINC00409269 23 24 0 0 0 SMALL USER_CHARGES 2-(1H-indol-3-yl)acetamide @ATOM 1 C1 1.1843 1.7793 0.0003 C.ar 1 <0> -0.1452 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1002 3 C3 -1.2186 1.7413 0.0173 C.ar 1 <0> -0.1295 4 C4 -1.2402 3.1323 0.0298 C.ar 1 <0> 0.0948 5 C5 -0.0247 3.8404 0.0215 C.ar 1 <0> -0.0907 6 C6 1.1863 3.1455 0.0067 C.ar 1 <0> -0.0710 7 C7 -0.3836 5.2606 0.0316 C.2 1 <0> -0.1607 8 C8 -1.7243 5.3265 0.0448 C.2 1 <0> 0.0671 9 N1 -2.2533 4.0646 0.0439 N.pl3 1 <0> -0.5937 10 H1 -3.2010 3.8576 0.0517 H 1 <0> 0.4168 11 C9 0.5712 6.4265 0.0280 C.3 1 <0> -0.0647 12 C10 0.9717 6.7434 -1.3898 C.2 1 <0> 0.5129 13 O1 0.5258 6.0870 -2.3070 O.2 1 <0> -0.5310 14 N2 1.8255 7.7561 -1.6386 N.am 1 <0> -0.8614 15 H2 2.1212 1.2423 -0.0112 H 1 <0> 0.1219 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1250 17 H4 -2.1443 1.1850 0.0187 H 1 <0> 0.1196 18 H5 2.1212 3.6861 0.0007 H 1 <0> 0.1172 19 H6 -2.3001 6.2401 0.0542 H 1 <0> 0.1690 20 H7 0.0850 7.2957 0.4711 H 1 <0> 0.1011 21 H8 1.4582 6.1715 0.6078 H 1 <0> 0.1011 22 H9 2.1822 8.2811 -0.9050 H 1 <0> 0.4008 23 H10 2.0833 7.9601 -2.5512 H 1 <0> 0.4006 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 2 22 12 14 am 23 14 22 1 24 14 23 1 @MOLECULE ZINC00895834 26 26 0 0 0 SMALL USER_CHARGES 3-amino-1-(2-amino-5-hydroxy-phenyl)-propan-1-one @ATOM 1 C1 -2.1360 -4.7090 -0.0132 C.ar 1 <0> -0.0449 2 C2 -3.1965 -3.8346 0.1061 C.ar 1 <0> -0.1943 3 C3 -2.9721 -2.4641 0.1231 C.ar 1 <0> 0.2854 4 C4 -1.6591 -1.9713 0.0183 C.ar 1 <0> -0.2663 5 C5 -0.5919 -2.8693 -0.1081 C.ar 1 <0> -0.0536 6 C6 -0.8351 -4.2287 -0.1173 C.ar 1 <0> 0.0358 7 O1 0.2015 -5.1013 -0.2348 O.3 1 <0> -0.4942 8 C7 -1.4096 -0.5262 0.0352 C.2 1 <0> 0.4197 9 O2 -2.3418 0.2502 0.0394 O.2 1 <0> -0.4687 10 C8 0.0046 -0.0058 0.0473 C.3 1 <0> -0.1869 11 C9 -0.0150 1.5240 0.0639 C.3 1 <0> 0.0026 12 N1 -4.0400 -1.5839 0.2437 N.pl3 1 <0> -0.8474 13 H1 -2.3174 -5.7736 -0.0262 H 1 <0> 0.1404 14 H2 -4.2034 -4.2166 0.1860 H 1 <0> 0.1391 15 H3 0.4193 -2.4997 -0.1936 H 1 <0> 0.1327 16 H4 0.4220 -5.3294 -1.1483 H 1 <0> 0.3894 17 H5 0.4839 -0.3242 -0.7705 H 1 <0> 0.1092 18 H6 0.5190 -0.3722 0.9357 H 1 <0> 0.1245 19 H7 -0.5294 1.8904 -0.8245 H 1 <0> 0.1427 20 H8 -0.5375 1.8710 0.9554 H 1 <0> 0.1402 21 H9 1.8882 1.6709 -0.7072 H 1 <0> 0.4379 22 H10 1.3775 3.0401 0.0868 H 1 <0> 0.4444 23 H11 -3.8906 -0.6279 0.1754 H 1 <0> 0.4147 24 H12 -4.9350 -1.9252 0.3962 H 1 <0> 0.4032 25 N2 1.3716 2.0215 0.0977 N.4 1 <0> -0.6460 26 H13 1.8272 1.6931 0.9572 H 1 <0> 0.4405 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 25 1 22 12 23 1 23 12 24 1 24 21 25 1 25 22 25 1 26 25 26 1 @MOLECULE ZINC00901075 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3257 0.0093 C.2 1 <0> -0.0876 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2235 3 C3 -1.2617 -0.7568 0.0100 C.2 1 <0> 0.5453 4 O1 -2.3230 -0.1632 0.0234 O.2 1 <0> -0.5490 5 N1 -1.2434 -2.1045 0.0026 N.am 1 <0> -0.8522 6 H1 0.9119 1.8784 0.0034 H 1 <0> 0.1175 7 H2 -0.9585 1.8530 0.0167 H 1 <0> 0.1152 8 H3 0.9446 -0.5313 -0.0098 H 1 <0> 0.1280 9 H4 -0.3969 -2.5780 -0.0080 H 1 <0> 0.4029 10 H5 -2.0768 -2.6008 0.0079 H 1 <0> 0.4033 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 5 am 8 5 9 1 9 5 10 1 @MOLECULE ZINC01531087 22 21 0 0 0 SMALL USER_CHARGES heptan-2-one @ATOM 1 C1 -6.2986 1.4130 0.0396 C.3 1 <0> -0.1540 2 C2 -4.9634 0.6661 0.0292 C.3 1 <0> -0.1264 3 C3 -3.8141 1.6761 0.0292 C.3 1 <0> -0.1209 4 C4 -2.4788 0.9291 0.0189 C.3 1 <0> -0.1157 5 C5 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1657 6 C6 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3500 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4572 8 C7 1.2804 1.9746 0.0004 C.3 1 <0> -0.1987 9 H1 -6.3607 2.0340 0.9333 H 1 <0> 0.0535 10 H2 -6.3691 2.0437 -0.8466 H 1 <0> 0.0536 11 H3 -7.1174 0.6935 0.0396 H 1 <0> 0.0542 12 H4 -4.9014 0.0451 -0.8645 H 1 <0> 0.0617 13 H5 -4.8929 0.0355 0.9155 H 1 <0> 0.0616 14 H6 -3.8761 2.2970 0.9229 H 1 <0> 0.0624 15 H7 -3.8845 2.3067 -0.8570 H 1 <0> 0.0626 16 H8 -2.4168 0.3082 -0.8748 H 1 <0> 0.0677 17 H9 -2.4083 0.2985 0.9051 H 1 <0> 0.0676 18 H10 -1.3864 2.5088 0.8388 H 1 <0> 0.0894 19 H11 -1.3999 2.5697 -0.8673 H 1 <0> 0.0984 20 H12 1.5577 2.1502 -0.9442 H 1 <0> 0.0860 21 H13 1.1421 2.9224 0.5207 H 1 <0> 0.0850 22 H14 2.0528 1.3932 0.5038 H 1 <0> 0.0848 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 2 18 6 8 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE ZINC03871832 72 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9796 -0.7261 -0.7860 C.3 1 <0> -0.1860 2 C2 -0.0152 0.0025 0.1197 C.3 1 <0> -0.0821 3 C3 0.1403 1.5135 -0.0635 C.3 1 <0> -0.1739 4 C4 -1.4406 -0.4121 -0.2508 C.3 1 <0> 0.0999 5 C5 -2.4297 0.2428 0.7155 C.3 1 <0> -0.1058 6 C6 -2.1497 -0.2432 2.1390 C.3 1 <0> -0.1601 7 C7 -3.2174 0.3089 3.0856 C.3 1 <0> -0.0092 8 N1 -2.9486 -0.1577 4.4523 N.4 1 <0> -0.3875 9 C8 -1.6792 0.4121 4.9235 C.3 1 <0> -0.0584 10 C9 -4.0376 0.2722 5.3396 C.3 1 <0> -0.0075 11 C10 -3.8220 -0.3181 6.7346 C.3 1 <0> -0.0949 12 C11 -4.9392 0.1229 7.6448 C.ar 1 <0> -0.1087 13 C12 -4.8176 1.2949 8.3681 C.ar 1 <0> -0.1027 14 C13 -5.8396 1.7037 9.2044 C.ar 1 <0> -0.1718 15 C14 -6.9892 0.9387 9.3188 C.ar 1 <0> 0.1178 16 C15 -7.1118 -0.2407 8.5904 C.ar 1 <0> 0.1063 17 C16 -6.0857 -0.6423 7.7503 C.ar 1 <0> -0.1660 18 O1 -8.2381 -0.9950 8.6993 O.3 1 <0> -0.3007 19 C17 -8.2944 -2.1928 7.9221 C.3 1 <0> 0.0251 20 O2 -7.9954 1.3392 10.1414 O.3 1 <0> -0.3014 21 C18 -7.8001 2.5598 10.8584 C.3 1 <0> 0.0228 22 C19 -1.5644 -1.8762 -0.1622 C.1 1 <0> 0.2049 23 N2 -1.6600 -3.0061 -0.0938 N.1 1 <0> -0.4110 24 C20 -1.7435 0.0334 -1.6582 C.ar 1 <0> -0.0959 25 C21 -0.7344 0.5473 -2.4513 C.ar 1 <0> -0.1155 26 C22 -1.0072 0.9574 -3.7430 C.ar 1 <0> -0.1754 27 C23 -2.2943 0.8533 -4.2457 C.ar 1 <0> 0.1177 28 C24 -3.3099 0.3356 -3.4476 C.ar 1 <0> 0.1024 29 C25 -3.0286 -0.0780 -2.1554 C.ar 1 <0> -0.1606 30 O3 -4.5746 0.2315 -3.9364 O.3 1 <0> -0.3010 31 C26 -5.5661 -0.3091 -3.0608 C.3 1 <0> 0.0257 32 O4 -2.5644 1.2567 -5.5160 O.3 1 <0> -0.3026 33 C27 -1.4731 1.7782 -6.2770 C.3 1 <0> 0.0230 34 H1 1.9192 -0.1742 -0.8118 H 1 <0> 0.0735 35 H2 1.1578 -1.7288 -0.3974 H 1 <0> 0.0573 36 H3 0.5706 -0.7945 -1.7940 H 1 <0> 0.0847 37 H4 0.1807 -0.2595 1.1595 H 1 <0> 0.0819 38 H5 1.1980 1.7758 -0.0365 H 1 <0> 0.0699 39 H6 -0.2827 1.8085 -1.0238 H 1 <0> 0.0860 40 H7 -0.3834 2.0327 0.7392 H 1 <0> 0.0583 41 H8 -2.3165 1.3261 0.6725 H 1 <0> 0.1048 42 H9 -3.4470 -0.0277 0.4327 H 1 <0> 0.0851 43 H10 -2.1722 -1.3327 2.1619 H 1 <0> 0.0863 44 H11 -1.1672 0.1067 2.4557 H 1 <0> 0.0987 45 H12 -3.1950 1.3985 3.0627 H 1 <0> 0.1352 46 H13 -4.1999 -0.0410 2.7689 H 1 <0> 0.1315 47 H14 -1.7449 1.5001 4.9174 H 1 <0> 0.1255 48 H15 -1.4798 0.0659 5.9377 H 1 <0> 0.1262 49 H16 -0.8712 0.0931 4.2652 H 1 <0> 0.1253 50 H17 -4.0466 1.3603 5.4029 H 1 <0> 0.1334 51 H18 -4.9902 -0.0764 4.9408 H 1 <0> 0.1311 52 H19 -3.8131 -1.4062 6.6713 H 1 <0> 0.0933 53 H20 -2.8694 0.0305 7.1334 H 1 <0> 0.0969 54 H21 -3.9221 1.8921 8.2799 H 1 <0> 0.1289 55 H22 -5.7419 2.6193 9.7689 H 1 <0> 0.1421 56 H23 -6.1798 -1.5552 7.1810 H 1 <0> 0.1365 57 H24 -9.2433 -2.6982 8.1016 H 1 <0> 0.1072 58 H25 -8.2097 -1.9439 6.8643 H 1 <0> 0.0540 59 H26 -7.4730 -2.8501 8.2075 H 1 <0> 0.0565 60 H27 -6.9196 2.4706 11.4946 H 1 <0> 0.0592 61 H28 -7.6565 3.3773 10.1518 H 1 <0> 0.0584 62 H29 -8.6753 2.7626 11.4756 H 1 <0> 0.1079 63 H30 0.2692 0.6290 -2.0607 H 1 <0> 0.1622 64 H31 -0.2172 1.3591 -4.3602 H 1 <0> 0.1426 65 H32 -3.8143 -0.4836 -1.5352 H 1 <0> 0.1332 66 H33 -6.5276 -0.3368 -3.5736 H 1 <0> 0.1053 67 H34 -5.2809 -1.3198 -2.7688 H 1 <0> 0.0536 68 H35 -5.6462 0.3169 -2.1721 H 1 <0> 0.0535 69 H36 -1.0639 2.6536 -5.7725 H 1 <0> 0.0586 70 H37 -0.6983 1.0171 -6.3698 H 1 <0> 0.0583 71 H38 -1.8246 2.0618 -7.2690 H 1 <0> 0.1059 72 H39 -2.8878 -1.1648 4.4580 H 1 <0> 0.4246 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 37 1 8 3 38 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 22 1 13 4 24 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 43 1 19 6 44 1 20 7 8 1 21 7 45 1 22 7 46 1 23 8 9 1 24 8 10 1 25 8 72 1 26 9 47 1 27 9 48 1 28 9 49 1 29 10 11 1 30 10 50 1 31 10 51 1 32 11 12 1 33 11 52 1 34 11 53 1 35 12 17 ar 36 12 13 ar 37 13 14 ar 38 13 54 1 39 14 15 ar 40 14 55 1 41 15 16 ar 42 15 20 1 43 16 17 ar 44 16 18 1 45 17 56 1 46 18 19 1 47 19 57 1 48 19 58 1 49 19 59 1 50 20 21 1 51 21 60 1 52 21 61 1 53 21 62 1 54 22 23 3 55 24 29 ar 56 24 25 ar 57 25 26 ar 58 25 63 1 59 26 27 ar 60 26 64 1 61 27 28 ar 62 27 32 1 63 28 29 ar 64 28 30 1 65 29 65 1 66 30 31 1 67 31 66 1 68 31 67 1 69 31 68 1 70 32 33 1 71 33 69 1 72 33 70 1 73 33 71 1 @MOLECULE ZINC04095679 61 60 0 0 0 SMALL USER_CHARGES (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid @ATOM 1 C1 3.7380 1.4618 -3.6994 C.3 1 <0> -0.1494 2 C2 4.3651 0.9583 -2.3979 C.3 1 <0> -0.0986 3 C3 5.8323 1.3881 -2.3390 C.3 1 <0> -0.1485 4 C4 3.6116 1.5516 -1.2058 C.3 1 <0> -0.1154 5 C5 2.1762 1.0220 -1.1949 C.3 1 <0> -0.1226 6 C6 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1150 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0922 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0678 9 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1497 10 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1149 11 C10 -2.1214 0.9498 1.3412 C.3 1 <0> -0.1219 12 C11 -2.8375 1.4432 2.6000 C.3 1 <0> -0.1143 13 C12 -4.2301 0.8138 2.6743 C.3 1 <0> -0.0921 14 H2 -4.1416 -0.2713 2.6218 H 1 <0> 0.0674 15 C13 -5.0789 1.3136 1.5036 C.3 1 <0> -0.1496 16 C14 -4.8980 1.2077 3.9933 C.3 1 <0> -0.1140 17 C15 -6.2372 0.4794 4.1242 C.3 1 <0> -0.1202 18 C16 -6.9051 0.8733 5.4431 C.3 1 <0> -0.1146 19 C17 -8.2443 0.1450 5.5741 C.3 1 <0> -0.0723 20 H3 -8.8578 0.3522 4.6973 H 1 <0> 0.0669 21 C18 -7.9974 -1.3613 5.6795 C.3 1 <0> -0.1453 22 C19 -8.9690 0.6321 6.8304 C.3 1 <0> -0.1543 23 C20 -10.3389 0.0072 6.8943 C.2 1 <0> 0.4594 24 O1 -10.6985 -0.7502 6.0242 O.co2 1 <0> -0.6373 25 H4 4.2748 1.0391 -4.5487 H 1 <0> 0.0514 26 H5 2.6928 1.1556 -3.7414 H 1 <0> 0.0569 27 H6 3.7997 2.5495 -3.7355 H 1 <0> 0.0531 28 H7 4.3034 -0.1294 -2.3618 H 1 <0> 0.0679 29 H8 6.2790 1.0293 -1.4117 H 1 <0> 0.0532 30 H9 6.3691 0.9654 -3.1882 H 1 <0> 0.0527 31 H10 5.8940 2.4757 -2.3750 H 1 <0> 0.0533 32 H11 3.5973 2.6383 -1.2894 H 1 <0> 0.0603 33 H12 4.1116 1.2649 -0.2807 H 1 <0> 0.0599 34 H13 2.1905 -0.0647 -1.1113 H 1 <0> 0.0591 35 H14 1.6761 1.3087 -2.1200 H 1 <0> 0.0664 36 H15 1.4084 2.7021 -0.0864 H 1 <0> 0.0599 37 H16 1.9227 1.3287 0.9223 H 1 <0> 0.0595 38 H17 -0.7675 2.6825 -1.2255 H 1 <0> 0.0523 39 H18 -0.2425 1.2411 -2.1283 H 1 <0> 0.0531 40 H19 -1.7753 1.2154 -1.2238 H 1 <0> 0.0563 41 H20 -0.1536 1.2938 2.1476 H 1 <0> 0.0592 42 H21 -0.8222 2.6646 1.2299 H 1 <0> 0.0597 43 H22 -2.6966 1.2352 0.4604 H 1 <0> 0.0662 44 H23 -2.0280 -0.1356 1.3781 H 1 <0> 0.0586 45 H24 -2.2623 1.1578 3.4807 H 1 <0> 0.0587 46 H25 -2.9309 2.5286 2.5630 H 1 <0> 0.0592 47 H26 -5.1673 2.3988 1.5562 H 1 <0> 0.0515 48 H27 -4.6030 1.0330 0.5640 H 1 <0> 0.0513 49 H28 -6.0709 0.8652 1.5566 H 1 <0> 0.0584 50 H29 -4.2508 0.9305 4.8253 H 1 <0> 0.0580 51 H30 -5.0671 2.2844 4.0075 H 1 <0> 0.0583 52 H31 -6.8844 0.7566 3.2922 H 1 <0> 0.0614 53 H32 -6.0681 -0.5973 4.1100 H 1 <0> 0.0621 54 H33 -6.2579 0.5961 6.2752 H 1 <0> 0.0544 55 H34 -7.0742 1.9500 5.4574 H 1 <0> 0.0541 56 H35 -8.9515 -1.8802 5.7727 H 1 <0> 0.0797 57 H36 -7.4811 -1.7083 4.7844 H 1 <0> 0.0392 58 H37 -7.3839 -1.5685 6.5562 H 1 <0> 0.0362 59 H38 -8.3976 0.3461 7.7135 H 1 <0> 0.0605 60 H39 -9.0660 1.7173 6.7962 H 1 <0> 0.0599 61 O2 -11.1594 0.2918 7.9177 O.co2 1 <0> -0.7809 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 28 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 38 1 24 9 39 1 25 9 40 1 26 10 11 1 27 10 41 1 28 10 42 1 29 11 12 1 30 11 43 1 31 11 44 1 32 12 13 1 33 12 45 1 34 12 46 1 35 13 14 1 36 13 15 1 37 13 16 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 2 60 23 61 1 @MOLECULE ZINC02560264 37 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3740 0.0096 C.ar 1 <0> -0.1440 2 C2 1.1716 2.0886 0.0021 C.ar 1 <0> -0.0817 3 C3 2.3839 1.4333 -0.0130 C.ar 1 <0> -0.1381 4 C4 2.4234 0.0421 -0.0208 C.ar 1 <0> 0.1368 5 C5 1.2204 -0.6789 -0.0132 C.ar 1 <0> -0.0962 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0609 7 C7 1.5891 -2.1077 -0.0244 C.ar 1 <0> -0.0649 8 C8 0.8454 -3.2819 -0.0236 C.ar 1 <0> -0.0450 9 C9 1.4816 -4.5185 -0.0365 C.ar 1 <0> -0.1358 10 C10 2.8940 -4.5714 -0.0501 C.ar 1 <0> -0.0059 11 C11 3.8569 -5.6841 -0.0662 C.ar 1 <0> -0.1090 12 C12 3.7202 -7.0720 -0.0736 C.ar 1 <0> -0.0448 13 C13 4.8431 -7.8694 -0.0897 C.ar 1 <0> -0.1554 14 C14 6.1070 -7.2977 -0.0979 C.ar 1 <0> -0.0739 15 C15 6.2575 -5.9282 -0.0907 C.ar 1 <0> -0.1504 16 C16 5.1356 -5.1043 -0.0750 C.ar 1 <0> 0.1441 17 N1 4.9880 -3.7311 -0.0653 N.pl3 1 <0> -0.6105 18 H1 5.7195 -3.0941 -0.0687 H 1 <0> 0.4165 19 C17 3.6443 -3.3949 -0.0504 C.ar 1 <0> 0.1138 20 C18 2.9910 -2.1538 -0.0381 C.ar 1 <0> 0.1603 21 N2 3.4713 -0.8601 -0.0356 N.pl3 1 <0> -0.6071 22 H2 4.4105 -0.6179 -0.0435 H 1 <0> 0.4182 23 C19 0.4534 -5.5701 -0.0322 C.2 1 <0> 0.5671 24 O1 0.6821 -6.7645 -0.0405 O.2 1 <0> -0.5235 25 N3 -0.7748 -5.0244 -0.0172 N.am 1 <0> -0.7239 26 C20 -0.6370 -3.5635 -0.0107 C.3 1 <0> 0.1438 27 H3 -0.9602 1.8992 0.0259 H 1 <0> 0.1299 28 H4 1.1469 3.1683 0.0077 H 1 <0> 0.1312 29 H5 3.3035 1.9995 -0.0190 H 1 <0> 0.1253 30 H6 -0.9246 -0.5587 0.0075 H 1 <0> 0.1280 31 H7 2.7375 -7.5198 -0.0665 H 1 <0> 0.1456 32 H8 4.7391 -8.9443 -0.0955 H 1 <0> 0.1286 33 H9 6.9811 -7.9319 -0.1098 H 1 <0> 0.1300 34 H10 7.2462 -5.4938 -0.0972 H 1 <0> 0.1240 35 H11 -1.6120 -5.5143 -0.0117 H 1 <0> 0.4271 36 H12 -1.0897 -3.1483 0.8897 H 1 <0> 0.1004 37 H13 -1.1071 -3.1386 -0.8976 H 1 <0> 0.1004 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 21 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 20 ar 14 7 8 ar 15 8 26 1 16 8 9 ar 17 9 10 ar 18 9 23 1 19 10 19 ar 20 10 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 31 1 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 34 1 31 16 17 1 32 17 18 1 33 17 19 1 34 19 20 ar 35 20 21 1 36 21 22 1 37 23 24 2 38 23 25 am 39 25 26 1 40 25 35 1 41 26 36 1 42 26 37 1 @MOLECULE ZINC00409242 17 17 0 0 0 SMALL USER_CHARGES 4-hydroxybenzene-1,3-dicarboxylic acid @ATOM 1 C1 -1.2153 1.7452 0.0173 C.ar 1 <0> -0.0648 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1880 3 C3 1.1825 1.7841 0.0003 C.ar 1 <0> 0.1281 4 C4 1.1663 3.1886 0.0076 C.ar 1 <0> -0.1663 5 C5 -0.0508 3.8658 0.0224 C.ar 1 <0> -0.0251 6 C6 -1.2434 3.1448 0.0299 C.ar 1 <0> -0.1506 7 C7 -2.5355 3.8564 0.0461 C.2 1 <0> 0.4969 8 O1 -2.5599 5.0711 0.0528 O.co2 1 <0> -0.6327 9 C8 2.4330 3.9432 0.0000 C.2 1 <0> 0.4961 10 O2 3.4934 3.3502 -0.0125 O.co2 1 <0> -0.6309 11 O3 2.3632 1.1203 -0.0145 O.3 1 <0> -0.4804 12 H1 -2.1408 1.1884 0.0190 H 1 <0> 0.1260 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1141 14 H3 -0.0703 4.9456 0.0276 H 1 <0> 0.1376 15 H4 2.6976 0.9323 -0.9021 H 1 <0> 0.3753 16 O4 -3.6885 3.1593 0.0533 O.co2 1 <0> -0.7722 17 O5 2.4146 5.2905 0.0070 O.co2 1 <0> -0.7630 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 17 1 17 11 15 1 @MOLECULE ZINC12494407 16 16 0 0 0 SMALL USER_CHARGES 2-oxopyrrolidine-1-carboxylic acid @ATOM 1 C1 -0.7874 1.6098 1.2394 C.3 1 <0> -0.1308 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1541 3 C3 -0.7935 1.6113 -1.1764 C.2 1 <0> 0.5172 4 O1 -0.3772 1.6653 -2.3137 O.2 1 <0> -0.4672 5 N1 -2.0163 2.0088 -0.7845 N.am 1 <0> -0.5624 6 C4 -2.2087 1.7998 0.6554 C.3 1 <0> 0.1068 7 C5 -2.9462 2.5316 -1.6081 C.2 1 <0> 0.6781 8 O2 -4.0284 2.8647 -1.1685 O.2 1 <0> -0.5442 9 O3 -2.6758 2.6847 -2.9176 O.3 1 <0> -0.4958 10 H1 -0.7888 0.8724 2.0421 H 1 <0> 0.1048 11 H2 -0.3764 2.5586 1.5841 H 1 <0> 0.0911 12 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1173 13 H4 1.0034 1.4802 0.0004 H 1 <0> 0.1150 14 H5 -2.6862 2.6717 1.1025 H 1 <0> 0.0990 15 H6 -2.8121 0.9090 0.8299 H 1 <0> 0.0924 16 H7 -3.3740 3.0640 -3.4687 H 1 <0> 0.4327 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 7 am 12 6 14 1 13 6 15 1 14 7 8 2 15 7 9 1 16 9 16 1 @MOLECULE ZINC00902086 18 18 0 0 0 SMALL USER_CHARGES 2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]acetic acid @ATOM 1 C1 1.9377 3.3060 0.0013 C.3 1 <0> -0.1035 2 C2 1.4287 1.8875 -0.0014 C.2 1 <0> -0.0764 3 C3 2.1675 0.7810 -0.0144 C.2 1 <0> -0.2567 4 C4 1.2907 -0.3931 -0.0124 C.2 1 <0> 0.4876 5 O1 1.6708 -1.5475 -0.0218 O.2 1 <0> -0.4791 6 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2912 7 C5 -0.0177 1.4510 0.0100 C.3 1 <0> 0.1099 8 H1 -0.5124 1.8148 0.9106 H 1 <0> 0.1269 9 C6 -0.7361 1.9751 -1.2350 C.3 1 <0> -0.1615 10 C7 -2.1930 1.5951 -1.1716 C.2 1 <0> 0.4622 11 O3 -2.6136 0.9693 -0.2275 O.co2 1 <0> -0.6251 12 H2 2.0703 3.6424 1.0296 H 1 <0> 0.0863 13 H3 2.8932 3.3501 -0.5214 H 1 <0> 0.0788 14 H4 1.2179 3.9513 -0.5022 H 1 <0> 0.0829 15 H5 3.2470 0.7526 -0.0249 H 1 <0> 0.1591 16 H6 -0.6452 3.0605 -1.2771 H 1 <0> 0.0918 17 H7 -0.2850 1.5379 -2.1258 H 1 <0> 0.0772 18 O4 -3.0234 1.9518 -2.1640 O.co2 1 <0> -0.7691 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 9 16 1 16 9 17 1 17 10 11 2 18 10 18 1 @MOLECULE ZINC00902084 18 18 0 0 0 SMALL USER_CHARGES 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetic acid @ATOM 1 C1 -1.8305 4.4979 0.0423 C.3 1 <0> -0.1025 2 C2 -0.8874 3.3226 0.0275 C.2 1 <0> -0.0763 3 C3 -1.2257 2.0358 0.0183 C.2 1 <0> -0.2568 4 C4 -0.0144 1.2111 0.0087 C.2 1 <0> 0.4877 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4790 6 O2 1.0773 1.9987 0.0025 O.3 1 <0> -0.2914 7 C5 0.6223 3.3809 0.0137 C.3 1 <0> 0.1099 8 H1 0.9875 3.8891 0.9062 H 1 <0> 0.1267 9 C6 1.1101 4.1065 -1.2419 C.3 1 <0> -0.1612 10 C7 2.6122 4.2218 -1.2038 C.2 1 <0> 0.4621 11 O3 3.2292 3.7700 -0.2683 O.co2 1 <0> -0.6252 12 H2 -2.0674 4.7865 -0.9818 H 1 <0> 0.0885 13 H3 -2.7472 4.2217 0.5633 H 1 <0> 0.0781 14 H4 -1.3589 5.3357 0.5560 H 1 <0> 0.0807 15 H5 -2.2372 1.6573 0.0209 H 1 <0> 0.1591 16 H6 0.8112 3.5435 -2.1260 H 1 <0> 0.0770 17 H7 0.6700 5.1030 -1.2797 H 1 <0> 0.0918 18 O4 3.2646 4.8264 -2.2090 O.co2 1 <0> -0.7691 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 9 16 1 16 9 17 1 17 10 11 2 18 10 18 1 @MOLECULE ZINC13340446 28 28 0 0 0 SMALL USER_CHARGES (1S)-1-(3,4-dimethoxyphenyl)ethane-1,2-diol @ATOM 1 C1 -1.0695 -2.1272 0.0004 C.3 1 <0> 0.0249 2 O1 -1.1654 -0.7015 0.0090 O.3 1 <0> -0.3053 3 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1045 4 C3 1.2130 -0.6774 -0.0132 C.ar 1 <0> -0.1689 5 C4 2.3989 0.0331 -0.0207 C.ar 1 <0> -0.1061 6 C5 2.3801 1.4154 -0.0135 C.ar 1 <0> -0.1180 7 C6 1.1755 2.0934 0.0021 C.ar 1 <0> -0.1591 8 C7 -0.0168 1.3873 0.0097 C.ar 1 <0> 0.1033 9 O2 -1.2028 2.0527 0.0189 O.3 1 <0> -0.3049 10 C8 -1.1456 3.4806 0.0264 C.3 1 <0> 0.0243 11 C9 3.6758 2.1850 -0.0228 C.3 1 <0> 0.1548 12 H1 3.4916 3.2026 -0.3673 H 1 <0> 0.1132 13 C10 4.2566 2.2229 1.3922 C.3 1 <0> 0.0487 14 O3 5.4224 3.0492 1.4067 O.3 1 <0> -0.5643 15 O4 4.6035 1.5452 -0.9014 O.3 1 <0> -0.5441 16 H2 -0.5406 -2.4504 -0.8962 H 1 <0> 0.0563 17 H3 -0.5243 -2.4600 0.8837 H 1 <0> 0.0558 18 H4 -2.0704 -2.5588 0.0073 H 1 <0> 0.1027 19 H5 1.2304 -1.7572 -0.0188 H 1 <0> 0.1390 20 H6 3.3421 -0.4929 -0.0325 H 1 <0> 0.1268 21 H7 1.1636 3.1733 0.0080 H 1 <0> 0.1385 22 H8 -2.1578 3.8847 0.0334 H 1 <0> 0.1031 23 H9 -0.6134 3.8182 0.9157 H 1 <0> 0.0557 24 H10 -0.6218 3.8279 -0.8642 H 1 <0> 0.0566 25 H11 3.5143 2.6298 2.0789 H 1 <0> 0.0568 26 H12 4.5234 1.2127 1.7027 H 1 <0> 0.0513 27 H13 5.8441 3.1192 2.2740 H 1 <0> 0.3817 28 H14 4.8145 0.6342 -0.6551 H 1 <0> 0.3726 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 21 1 16 8 9 1 17 9 10 1 18 10 22 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 15 28 1 @MOLECULE ZINC00057382 30 30 0 0 0 SMALL USER_CHARGES 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide @ATOM 1 C1 7.0550 6.4673 -4.9176 C.3 1 <0> -0.1536 2 C2 6.4164 5.8978 -3.6493 C.3 1 <0> -0.1201 3 C3 5.2236 5.0183 -4.0296 C.3 1 <0> -0.1570 4 C4 4.5946 4.4573 -2.7803 C.2 1 <0> 0.3441 5 O1 5.0530 4.7326 -1.6975 O.2 1 <0> -0.4010 6 C5 3.3935 3.5528 -2.8822 C.3 1 <0> -0.1831 7 C6 2.9621 3.1330 -1.5006 C.2 1 <0> 0.5055 8 O2 3.5701 3.5293 -0.5289 O.2 1 <0> -0.4829 9 N1 1.9007 2.3172 -1.3449 N.am 1 <0> -0.7180 10 C7 1.4813 1.9091 -0.0018 C.3 1 <0> 0.0869 11 H1 1.6877 2.6976 0.7219 H 1 <0> 0.1314 12 C8 -0.0188 1.5384 0.0105 C.3 1 <0> -0.1645 13 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0529 14 O3 1.4038 -0.3952 -0.0397 O.3 1 <0> -0.3527 15 C10 2.1694 0.6183 0.4036 C.2 1 <0> 0.4717 16 O4 3.2093 0.5196 1.0109 O.2 1 <0> -0.4205 17 H2 7.9047 7.0939 -4.6467 H 1 <0> 0.0586 18 H3 7.3948 5.6489 -5.5523 H 1 <0> 0.0550 19 H4 6.3204 7.0648 -5.4575 H 1 <0> 0.0553 20 H5 6.0765 6.7163 -3.0146 H 1 <0> 0.0690 21 H6 7.1509 5.3003 -3.1094 H 1 <0> 0.0687 22 H7 5.5353 4.2675 -4.6119 H 1 <0> 0.0890 23 H8 4.4890 5.6158 -4.5694 H 1 <0> 0.0986 24 H9 3.6310 2.7425 -3.4179 H 1 <0> 0.1139 25 H10 2.5780 4.0855 -3.3713 H 1 <0> 0.1298 26 H11 1.4144 2.0003 -2.1221 H 1 <0> 0.4071 27 H12 -0.5176 1.9217 -0.8797 H 1 <0> 0.1054 28 H13 -0.5005 1.9120 0.9141 H 1 <0> 0.1079 29 H14 -0.4672 -0.3896 0.9071 H 1 <0> 0.0928 30 H15 -0.5178 -0.3805 -0.8790 H 1 <0> 0.1097 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 24 1 15 6 25 1 16 7 8 2 17 7 9 am 18 9 10 1 19 9 26 1 20 10 11 1 21 10 15 1 22 10 12 1 23 12 13 1 24 12 27 1 25 12 28 1 26 13 14 1 27 13 29 1 28 13 30 1 29 14 15 1 30 15 16 2 @MOLECULE ZINC00901979 21 21 0 0 0 SMALL USER_CHARGES 3-[(3,4-dichlorophenyl)amino]-3-oxo-propanoic acid @ATOM 1 C1 -2.2855 -0.2792 0.1916 C.ar 1 <0> -0.1405 2 C2 -3.4418 -1.0290 0.2873 C.ar 1 <0> -0.0792 3 C3 -4.6755 -0.4031 0.2906 C.ar 1 <0> -0.0584 4 C4 -4.7546 0.9771 0.2032 C.ar 1 <0> -0.0075 5 C5 -3.6004 1.7317 0.1130 C.ar 1 <0> -0.1087 6 C6 -2.3612 1.1048 0.1096 C.ar 1 <0> 0.1815 7 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.6881 8 C7 -1.1255 3.0760 0.6092 C.2 1 <0> 0.5061 9 O1 -2.1072 3.5407 1.1490 O.2 1 <0> -0.4613 10 C8 0.1687 3.8480 0.6052 C.3 1 <0> -0.1802 11 C9 -0.0233 5.1542 1.3318 C.2 1 <0> 0.4616 12 O2 -1.1005 5.4300 1.8044 O.co2 1 <0> -0.5963 13 Cl1 -6.3044 1.7592 0.2076 Cl 1 <0> -0.0488 14 Cl2 -6.1268 -1.3489 0.4050 Cl 1 <0> -0.0604 15 H1 -1.3230 -0.7689 0.1849 H 1 <0> 0.1402 16 H2 -3.3828 -2.1052 0.3552 H 1 <0> 0.1431 17 H3 -3.6620 2.8078 0.0448 H 1 <0> 0.1619 18 H4 -0.4262 1.5242 -0.4714 H 1 <0> 0.4100 19 H5 0.9416 3.2643 1.1053 H 1 <0> 0.0981 20 H6 0.4709 4.0454 -0.4233 H 1 <0> 0.0981 21 O3 1.0025 6.0114 1.4539 O.co2 1 <0> -0.7713 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 am 14 7 18 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 2 21 11 21 1 @MOLECULE ZINC13340448 28 28 0 0 0 SMALL USER_CHARGES (1R)-1-(3,4-dimethoxyphenyl)ethane-1,2-diol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0249 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3053 3 C2 -0.1484 1.1819 2.3804 C.ar 1 <0> 0.1042 4 C3 0.9900 0.3930 2.4218 C.ar 1 <0> -0.1687 5 C4 1.5342 0.0282 3.6392 C.ar 1 <0> -0.1057 6 C5 0.9381 0.4386 4.8171 C.ar 1 <0> -0.1180 7 C6 -0.2011 1.2210 4.7829 C.ar 1 <0> -0.1602 8 C7 -0.7482 1.5953 3.5661 C.ar 1 <0> 0.1034 9 O2 -1.8686 2.3653 3.5306 O.3 1 <0> -0.3048 10 C8 -2.4298 2.7523 4.7865 C.3 1 <0> 0.0243 11 C9 1.5317 0.0324 6.1414 C.3 1 <0> 0.1548 12 H1 0.7545 0.0403 6.9057 H 1 <0> 0.1137 13 C10 2.6372 1.0169 6.5282 C.3 1 <0> 0.0488 14 O3 3.1203 0.7011 7.8354 O.3 1 <0> -0.5642 15 O4 2.0809 -1.2824 6.0341 O.3 1 <0> -0.5441 16 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0563 17 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0559 18 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.1026 19 H5 1.4548 0.0671 1.5031 H 1 <0> 0.1390 20 H6 2.4243 -0.5827 3.6701 H 1 <0> 0.1271 21 H7 -0.6645 1.5408 5.7045 H 1 <0> 0.1384 22 H8 -3.3170 3.3620 4.6156 H 1 <0> 0.1031 23 H9 -2.7044 1.8616 5.3517 H 1 <0> 0.0566 24 H10 -1.6961 3.3285 5.3503 H 1 <0> 0.0555 25 H11 3.4551 0.9447 5.8113 H 1 <0> 0.0514 26 H12 2.2383 2.0313 6.5234 H 1 <0> 0.0568 27 H13 3.8247 1.2861 8.1463 H 1 <0> 0.3818 28 H14 2.7801 -1.3637 5.3710 H 1 <0> 0.3726 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 21 1 16 8 9 1 17 9 10 1 18 10 22 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 15 28 1 @MOLECULE ZINC04102315 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4045 1.8595 -0.4074 C.3 1 <0> -0.1279 2 C2 -0.3029 0.3565 -0.3686 C.2 1 <0> -0.1602 3 C3 -1.3899 -0.3722 -0.3093 C.2 1 <0> -0.1594 4 C4 -1.2882 -1.8753 -0.2705 C.3 1 <0> -0.0648 5 C5 -2.0255 -2.3977 0.9356 C.2 1 <0> -0.1445 6 C6 -2.9648 -3.2990 0.7894 C.2 1 <0> -0.1625 7 C7 -3.7021 -3.8214 1.9955 C.3 1 <0> -0.0838 8 C8 -5.2070 -3.6324 1.7947 C.3 1 <0> -0.1541 9 C9 -5.9442 -4.1548 3.0008 C.2 1 <0> 0.3523 10 O1 -5.3385 -4.7136 3.8835 O.2 1 <0> -0.4149 11 C10 -7.4374 -3.9798 3.1053 C.3 1 <0> -0.0585 12 H1 -7.9554 -3.7678 2.1700 H 1 <0> 0.1608 13 C11 -7.9940 -3.3548 4.3861 C.3 1 <0> 0.0014 14 H2 -8.8821 -2.7286 4.3013 H 1 <0> 0.1684 15 O2 -8.1304 -4.7481 4.0910 O.3 1 <0> -0.2903 16 C12 -7.0117 -2.9548 5.4567 C.2 1 <0> 0.5305 17 O3 -7.0097 -3.5311 6.5238 O.2 1 <0> -0.5081 18 N1 -6.1353 -1.9567 5.2282 N.am 1 <0> -0.8427 19 H3 0.5956 2.2902 -0.4552 H 1 <0> 0.0610 20 H4 -0.9731 2.1627 -1.2866 H 1 <0> 0.0646 21 H5 -0.9097 2.2128 0.4915 H 1 <0> 0.0645 22 H6 0.6661 -0.1200 -0.3897 H 1 <0> 0.1075 23 H7 -2.3589 0.1042 -0.2882 H 1 <0> 0.1087 24 H8 -1.7299 -2.2928 -1.1753 H 1 <0> 0.0756 25 H9 -0.2398 -2.1671 -0.2100 H 1 <0> 0.0755 26 H10 -1.7794 -2.0290 1.9204 H 1 <0> 0.1094 27 H11 -3.2109 -3.6677 -0.1954 H 1 <0> 0.1118 28 H12 -3.4829 -4.8813 2.1243 H 1 <0> 0.0798 29 H13 -3.3822 -3.2739 2.8821 H 1 <0> 0.0726 30 H14 -5.4261 -2.5725 1.6659 H 1 <0> 0.1055 31 H15 -5.5268 -4.1799 0.9081 H 1 <0> 0.1086 32 H16 -6.0875 -1.5445 4.3515 H 1 <0> 0.4017 33 H17 -5.5525 -1.6505 5.9406 H 1 <0> 0.4115 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 2 6 2 22 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 2 13 5 26 1 14 6 7 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 10 2 23 9 11 1 24 11 12 1 25 11 15 1 26 11 13 1 27 13 14 1 28 13 15 1 29 13 16 1 30 16 17 2 31 16 18 am 32 18 32 1 33 18 33 1 @MOLECULE ZINC00039114 31 32 0 0 0 SMALL USER_CHARGES (2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1366 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0960 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0866 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4632 5 O1 1.7782 2.3123 -0.9087 O.co2 1 <0> -0.6364 6 N1 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.7039 7 C4 -1.7734 0.8826 -1.6640 C.2 1 <0> 0.5055 8 O2 -2.1337 -0.1387 -1.1181 O.2 1 <0> -0.5466 9 C5 -2.5023 1.3819 -2.8849 C.3 1 <0> -0.0672 10 C6 -3.6293 0.4384 -3.2179 C.2 1 <0> -0.1423 11 C7 -3.5899 -0.5728 -4.0997 C.2 1 <0> 0.0589 12 N2 -4.8001 -1.2105 -4.1328 N.pl3 1 <0> -0.5962 13 H2 -5.0126 -1.9740 -4.6922 H 1 <0> 0.4138 14 C8 -5.6727 -0.6045 -3.2568 C.ar 1 <0> 0.0952 15 C9 -4.9776 0.4551 -2.6453 C.ar 1 <0> -0.0886 16 C10 -5.6200 1.2553 -1.6989 C.ar 1 <0> -0.0645 17 C11 -6.9228 1.0049 -1.3710 C.ar 1 <0> -0.1506 18 C12 -7.6130 -0.0386 -1.9716 C.ar 1 <0> -0.1030 19 C13 -6.9981 -0.8410 -2.9080 C.ar 1 <0> -0.1339 20 H3 -0.7436 2.6691 1.2728 H 1 <0> 0.0471 21 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.0475 22 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0694 23 H6 -0.4331 2.3880 -1.6155 H 1 <0> 0.4034 24 H7 -2.9062 2.3746 -2.6864 H 1 <0> 0.0969 25 H8 -1.8105 1.4325 -3.7257 H 1 <0> 0.0985 26 H9 -2.7298 -0.8442 -4.6938 H 1 <0> 0.1690 27 H10 -5.0892 2.0693 -1.2276 H 1 <0> 0.1191 28 H11 -7.4192 1.6240 -0.6384 H 1 <0> 0.1195 29 H12 -8.6422 -0.2240 -1.7021 H 1 <0> 0.1213 30 H13 -7.5435 -1.6510 -3.3693 H 1 <0> 0.1161 31 O3 2.2415 1.2890 0.9944 O.co2 1 <0> -0.7570 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 31 1 10 6 7 am 11 6 23 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 24 1 16 9 25 1 17 10 15 1 18 10 11 2 19 11 12 1 20 11 26 1 21 12 13 1 22 12 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 16 17 ar 27 16 27 1 28 17 18 ar 29 17 28 1 30 18 19 ar 31 18 29 1 32 19 30 1 @MOLECULE ZINC00901957 24 26 0 0 0 SMALL USER_CHARGES (1R,2R)-acenaphthene-1,2-diol @ATOM 1 C1 -1.1969 1.7544 0.0172 C.ar 1 <0> -0.1145 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0977 3 C3 1.1866 1.8069 0.0004 C.ar 1 <0> -0.0497 4 C4 2.4666 1.2291 -0.0160 C.ar 1 <0> -0.0975 5 C5 3.5584 2.0483 -0.0223 C.ar 1 <0> -0.1146 6 C6 3.4476 3.4406 -0.0128 C.ar 1 <0> -0.0855 7 C7 2.2219 4.0330 0.0033 C.ar 1 <0> -0.1215 8 C8 1.0999 3.2107 0.0095 C.ar 1 <0> -0.0627 9 C9 -0.1147 3.8886 0.0254 C.ar 1 <0> -0.1206 10 C10 -1.2582 3.1498 0.0325 C.ar 1 <0> -0.0854 11 C11 0.1932 5.3661 0.0314 C.3 1 <0> 0.1598 12 H1 -0.2230 5.8423 -0.8563 H 1 <0> 0.0908 13 C12 1.7346 5.4614 0.0170 C.3 1 <0> 0.1602 14 H2 2.0898 5.9732 0.9115 H 1 <0> 0.0909 15 O1 2.1793 6.1477 -1.1549 O.3 1 <0> -0.5513 16 O2 -0.3298 5.9781 1.2121 O.3 1 <0> -0.5510 17 H3 -2.1192 1.1925 0.0178 H 1 <0> 0.1279 18 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1329 19 H5 2.5849 0.1556 -0.0239 H 1 <0> 0.1329 20 H6 4.5428 1.6042 -0.0354 H 1 <0> 0.1279 21 H7 4.3389 4.0505 -0.0185 H 1 <0> 0.1265 22 H8 -2.2177 3.6452 0.0441 H 1 <0> 0.1265 23 H9 3.1412 6.2023 -1.2375 H 1 <0> 0.3879 24 H10 -1.2942 5.9487 1.2761 H 1 <0> 0.3879 @BOND 1 1 10 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 13 1 15 7 8 ar 16 8 9 ar 17 9 10 ar 18 9 11 1 19 10 22 1 20 11 12 1 21 11 13 1 22 11 16 1 23 13 14 1 24 13 15 1 25 15 23 1 26 16 24 1 @MOLECULE ZINC00057380 28 29 0 0 0 SMALL USER_CHARGES 2-[[2-(1H-indol-3-yl)acetyl]amino]acetic acid @ATOM 1 C1 -3.5255 -0.4150 3.4225 C.ar 1 <0> -0.1504 2 C2 -4.5342 -1.2404 2.9444 C.ar 1 <0> -0.1025 3 C3 -4.8061 -1.3087 1.5958 C.ar 1 <0> -0.1341 4 C4 -4.0638 -0.5438 0.7016 C.ar 1 <0> 0.0951 5 C5 -3.0429 0.2909 1.1911 C.ar 1 <0> -0.0893 6 C6 -2.7840 0.3443 2.5622 C.ar 1 <0> -0.0644 7 C7 -2.4616 0.9495 0.0189 C.2 1 <0> -0.1425 8 C8 -3.1325 0.5033 -1.0548 C.2 1 <0> 0.0581 9 N1 -4.0900 -0.3938 -0.6668 N.pl3 1 <0> -0.5960 10 H1 -4.6992 -0.8527 -1.2661 H 1 <0> 0.4137 11 C9 -1.3296 1.9443 0.0189 C.3 1 <0> -0.0667 12 C10 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5028 13 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5476 14 N2 1.1435 1.8983 0.0013 N.am 1 <0> -0.7089 15 C11 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0774 16 C12 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4590 17 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 18 H2 -3.3248 -0.3734 4.4829 H 1 <0> 0.1200 19 H3 -5.1113 -1.8353 3.6369 H 1 <0> 0.1215 20 H4 -5.5927 -1.9542 1.2337 H 1 <0> 0.1162 21 H5 -2.0007 0.9840 2.9413 H 1 <0> 0.1197 22 H6 -2.9431 0.8061 -2.0741 H 1 <0> 0.1688 23 H7 -1.3916 2.5653 0.9126 H 1 <0> 0.0982 24 H8 -1.4000 2.5749 -0.8673 H 1 <0> 0.0985 25 H9 1.1304 2.8682 0.0067 H 1 <0> 0.4065 26 H10 2.4967 0.5526 0.8712 H 1 <0> 0.0711 27 H11 2.4797 0.5621 -0.9086 H 1 <0> 0.0708 28 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7586 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 22 1 17 9 10 1 18 11 12 1 19 11 23 1 20 11 24 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 25 1 25 15 16 1 26 15 26 1 27 15 27 1 28 16 17 2 29 16 28 1 @MOLECULE ZINC03877658 34 35 0 0 0 SMALL USER_CHARGES 2-(4-dimethylaminophenyl)azobenzoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0956 2 N1 -0.6984 1.5583 1.2133 N.pl3 1 <0> -0.6341 3 C2 -1.2330 0.5936 2.1777 C.3 1 <0> 0.0899 4 C3 -0.8420 2.9233 1.4423 C.ar 1 <0> 0.2278 5 C4 -1.4991 3.3702 2.5856 C.ar 1 <0> -0.2017 6 C5 -1.6385 4.7143 2.8174 C.ar 1 <0> -0.0440 7 C6 -1.1283 5.6380 1.8971 C.ar 1 <0> 0.0036 8 C7 -0.4729 5.1843 0.7460 C.ar 1 <0> -0.0194 9 C8 -0.3332 3.8385 0.5244 C.ar 1 <0> -0.2054 10 N2 -1.2697 6.9746 2.1208 N.2 1 <0> -0.2469 11 N3 -1.8738 7.3906 3.1819 N.2 1 <0> -0.1609 12 C9 -2.0154 8.7294 3.4060 C.ar 1 <0> 0.0653 13 C10 -1.5084 9.6529 2.4902 C.ar 1 <0> -0.1176 14 C11 -1.6545 11.0050 2.7220 C.ar 1 <0> -0.1349 15 C12 -2.3026 11.4569 3.8603 C.ar 1 <0> -0.1124 16 C13 -2.8117 10.5610 4.7783 C.ar 1 <0> -0.0897 17 C14 -2.6801 9.1896 4.5613 C.ar 1 <0> -0.0521 18 C15 -3.2272 8.2275 5.5362 C.2 1 <0> 0.4847 19 O1 -3.1061 7.0338 5.3453 O.co2 1 <0> -0.5965 20 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0710 21 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0544 22 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0543 23 H4 -0.4708 0.3637 2.9222 H 1 <0> 0.0490 24 H5 -2.1065 1.0195 2.6714 H 1 <0> 0.0727 25 H6 -1.5194 -0.3201 1.6568 H 1 <0> 0.0650 26 H7 -1.8963 2.6570 3.2928 H 1 <0> 0.1248 27 H8 -2.1447 5.0602 3.7066 H 1 <0> 0.1542 28 H9 -0.0783 5.8935 0.0334 H 1 <0> 0.1292 29 H10 0.1726 3.4877 -0.3630 H 1 <0> 0.1247 30 H11 -1.0016 9.3090 1.6007 H 1 <0> 0.1306 31 H12 -1.2611 11.7164 2.0110 H 1 <0> 0.1184 32 H13 -2.4104 12.5180 4.0302 H 1 <0> 0.1210 33 H14 -3.3158 10.9218 5.6627 H 1 <0> 0.1391 34 O2 -3.8615 8.6725 6.6387 O.co2 1 <0> -0.7595 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 3 23 1 8 3 24 1 9 3 25 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 26 1 14 6 7 ar 15 6 27 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 28 1 20 9 29 1 21 10 11 2 22 11 12 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 30 1 27 14 15 ar 28 14 31 1 29 15 16 ar 30 15 32 1 31 16 17 ar 32 16 33 1 33 17 18 1 34 18 19 2 35 18 34 1 @MOLECULE ZINC00039113 31 32 0 0 0 SMALL USER_CHARGES (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid @ATOM 1 C1 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1362 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0956 3 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0870 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4632 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6361 6 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7039 7 C4 -3.6368 1.3252 -0.4668 C.2 1 <0> 0.5055 8 O2 -3.8117 2.4429 -0.9038 O.2 1 <0> -0.5465 9 C5 -4.7688 0.3304 -0.4668 C.3 1 <0> -0.0674 10 C6 -5.9990 0.9694 -1.0580 C.2 1 <0> -0.1413 11 C7 -6.9967 1.5588 -0.3804 C.2 1 <0> 0.0572 12 N2 -7.9411 2.0263 -1.2532 N.pl3 1 <0> -0.5965 13 H2 -8.7533 2.4915 -0.9987 H 1 <0> 0.4134 14 C8 -7.5688 1.7343 -2.5463 C.ar 1 <0> 0.0953 15 C9 -6.3359 1.0594 -2.4808 C.ar 1 <0> -0.0891 16 C10 -5.7101 0.6365 -3.6547 C.ar 1 <0> -0.0640 17 C11 -6.2993 0.8806 -4.8634 C.ar 1 <0> -0.1502 18 C12 -7.5155 1.5455 -4.9334 C.ar 1 <0> -0.1021 19 C13 -8.1504 1.9718 -3.7872 C.ar 1 <0> -0.1350 20 H3 -0.5978 3.5309 1.2733 H 1 <0> 0.0695 21 H4 -2.3678 3.3435 1.2807 H 1 <0> 0.0467 22 H5 -1.3461 2.1807 2.1596 H 1 <0> 0.0470 23 H6 -2.2901 0.0787 0.3684 H 1 <0> 0.4034 24 H7 -4.4889 -0.5385 -1.0623 H 1 <0> 0.0984 25 H8 -4.9778 0.0177 0.5562 H 1 <0> 0.0971 26 H9 -7.0457 1.6519 0.6945 H 1 <0> 0.1681 27 H10 -4.7637 0.1183 -3.6079 H 1 <0> 0.1203 28 H11 -5.8145 0.5537 -5.7714 H 1 <0> 0.1201 29 H12 -7.9688 1.7309 -5.8959 H 1 <0> 0.1215 30 H13 -9.0963 2.4890 -3.8521 H 1 <0> 0.1159 31 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7570 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 31 1 10 6 7 am 11 6 23 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 24 1 16 9 25 1 17 10 15 1 18 10 11 2 19 11 12 1 20 11 26 1 21 12 13 1 22 12 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 16 17 ar 27 16 27 1 28 17 18 ar 29 17 28 1 30 18 19 ar 31 18 29 1 32 19 30 1 @MOLECULE ZINC12358651 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0286 -1.1701 -2.0302 C.3 1 <0> -0.1228 2 C2 -0.9130 -0.9655 -1.0380 C.2 1 <0> -0.1195 3 C3 -1.0509 -0.0121 -0.1319 C.2 1 <0> -0.0846 4 C4 -0.0157 0.3046 0.9079 C.3 1 <0> -0.0189 5 C5 0.9697 -0.8582 1.0413 C.3 1 <0> -0.1095 6 C6 1.4613 -1.2436 -0.3593 C.3 1 <0> -0.1215 7 C7 0.2895 -1.8593 -1.1300 C.3 1 <0> -0.0797 8 C8 -0.7043 0.5427 2.2533 C.3 1 <0> -0.1380 9 C9 0.7436 1.5685 0.4993 C.3 1 <0> -0.1378 10 C10 -2.2434 0.7543 -0.1436 C.2 1 <0> -0.1259 11 C11 -3.4484 0.1381 -0.0202 C.2 1 <0> -0.0971 12 C12 -4.6247 0.9039 0.0582 C.2 1 <0> -0.1171 13 C13 -5.8350 0.2850 0.1820 C.2 1 <0> -0.0909 14 C14 -7.0080 1.0486 0.2602 C.2 1 <0> -0.1590 15 C15 -8.2286 0.4243 0.3851 C.2 1 <0> -0.0727 16 C16 -9.4006 1.1873 0.4632 C.2 1 <0> -0.0846 17 C17 -10.6211 0.5631 0.5882 C.2 1 <0> -0.1309 18 C18 -11.8049 1.3147 0.5138 C.2 1 <0> 0.4385 19 O1 -11.7538 2.6103 0.2004 O.co2 1 <0> -0.6898 20 O2 -12.9805 0.7331 0.7567 O.co2 1 <0> -0.7140 21 C19 -9.3254 2.6915 0.4105 C.3 1 <0> -0.1010 22 C20 -4.5496 2.4081 0.0054 C.3 1 <0> -0.1197 23 H1 -1.7305 -1.9205 -2.7624 H 1 <0> 0.0534 24 H2 -2.9229 -1.5082 -1.5068 H 1 <0> 0.0707 25 H3 -2.2392 -0.2295 -2.5391 H 1 <0> 0.0657 26 H4 1.8167 -0.5519 1.6552 H 1 <0> 0.0638 27 H5 0.4699 -1.7107 1.5013 H 1 <0> 0.0637 28 H6 1.8197 -0.3550 -0.8789 H 1 <0> 0.0667 29 H7 2.2672 -1.9728 -0.2767 H 1 <0> 0.0625 30 H8 0.0477 -2.8349 -0.7083 H 1 <0> 0.0717 31 H9 0.5710 -1.9797 -2.1761 H 1 <0> 0.0688 32 H10 -1.1790 -0.3801 2.5868 H 1 <0> 0.0541 33 H11 0.0353 0.8575 2.9894 H 1 <0> 0.0532 34 H12 -1.4600 1.3203 2.1420 H 1 <0> 0.0599 35 H13 0.0450 2.4010 0.4154 H 1 <0> 0.0553 36 H14 1.4959 1.8002 1.2533 H 1 <0> 0.0549 37 H15 1.2309 1.4048 -0.4619 H 1 <0> 0.0560 38 H16 -2.1943 1.8279 -0.2505 H 1 <0> 0.1163 39 H17 -3.5023 -0.9399 0.0176 H 1 <0> 0.1126 40 H18 -5.8889 -0.7930 0.2198 H 1 <0> 0.1099 41 H19 -6.9541 2.1266 0.2224 H 1 <0> 0.1254 42 H20 -8.2825 -0.6536 0.4229 H 1 <0> 0.1124 43 H21 -10.6682 -0.5046 0.7433 H 1 <0> 0.1098 44 H22 -9.4930 3.0280 -0.6126 H 1 <0> 0.0660 45 H23 -10.0886 3.1165 1.0624 H 1 <0> 0.0952 46 H24 -8.3402 3.0179 0.7436 H 1 <0> 0.0335 47 H25 -4.6201 2.7393 -1.0307 H 1 <0> 0.0655 48 H26 -5.3726 2.8334 0.5797 H 1 <0> 0.0686 49 H27 -3.6015 2.7395 0.4291 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 30 1 19 7 31 1 20 8 32 1 21 8 33 1 22 8 34 1 23 9 35 1 24 9 36 1 25 9 37 1 26 10 11 2 27 10 38 1 28 11 12 1 29 11 39 1 30 12 13 2 31 12 22 1 32 13 14 1 33 13 40 1 34 14 15 2 35 14 41 1 36 15 16 1 37 15 42 1 38 16 17 2 39 16 21 1 40 17 18 1 41 17 43 1 42 18 19 2 43 18 20 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE ZINC00901891 20 20 0 0 0 SMALL USER_CHARGES (4-hydrazinophenyl)methanol @ATOM 1 C1 -0.3585 2.7795 1.8175 C.ar 1 <0> -0.0527 2 C2 -1.0068 3.2305 2.9505 C.ar 1 <0> -0.1874 3 C3 -2.0132 2.4642 3.5244 C.ar 1 <0> 0.2263 4 C4 -2.3680 1.2488 2.9529 C.ar 1 <0> -0.1985 5 C5 -1.7196 0.8064 1.8166 C.ar 1 <0> -0.0505 6 C6 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.1528 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1230 8 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5700 9 N1 -2.6673 2.9148 4.6733 N.pl3 1 <0> -0.5999 10 N2 -2.3172 4.1102 5.2341 N.3 1 <0> -0.6046 11 H1 0.4273 3.3726 1.3735 H 1 <0> 0.1219 12 H2 -0.7285 4.1759 3.3924 H 1 <0> 0.1272 13 H3 -3.1503 0.6507 3.3964 H 1 <0> 0.1215 14 H4 -1.9952 -0.1382 1.3716 H 1 <0> 0.1227 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0509 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0510 17 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3782 18 H8 -3.3702 2.3790 5.0730 H 1 <0> 0.4029 19 H9 -2.8733 4.3017 6.0540 H 1 <0> 0.3574 20 H10 -1.3322 4.1328 5.4519 H 1 <0> 0.3335 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 17 1 17 9 10 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE ZINC06030197 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-butanoic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1240 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1688 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0674 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1228 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.0920 6 C4 2.1775 0.0187 1.2307 C.3 1 <0> -0.1845 7 O1 0.7614 -1.9398 1.2337 O.3 1 <0> -0.5464 8 C5 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4648 9 O2 -1.7888 -1.2305 0.9188 O.co2 1 <0> -0.6235 10 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0438 11 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0607 12 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0466 13 H6 2.1627 1.1086 1.2367 H 1 <0> 0.0640 14 H7 2.7046 -0.3424 2.1137 H 1 <0> 0.0543 15 H8 2.6876 -0.3328 0.3339 H 1 <0> 0.0514 16 H9 1.2011 -2.3229 0.4623 H 1 <0> 0.3583 17 O3 -2.2521 -0.2073 -0.9843 O.co2 1 <0> -0.7788 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 13 1 12 6 14 1 13 6 15 1 14 7 16 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC08218951 87 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8616 1.5637 0.1918 C.3 1 <0> -0.1543 2 C2 -2.7048 0.0605 -0.0462 C.3 1 <0> -0.1260 3 C3 -4.0872 -0.5904 -0.1247 C.3 1 <0> -0.1214 4 C4 -3.9304 -2.0936 -0.3627 C.3 1 <0> -0.1210 5 C5 -5.3128 -2.7445 -0.4412 C.3 1 <0> -0.1205 6 C6 -5.1560 -4.2477 -0.6793 C.3 1 <0> -0.1205 7 C7 -6.5384 -4.8986 -0.7577 C.3 1 <0> -0.1138 8 C8 -6.3816 -6.4018 -0.9958 C.3 1 <0> -0.1013 9 C9 -7.7432 -7.0429 -1.0731 C.2 1 <0> -0.1605 10 C10 -8.0545 -7.7978 -2.0974 C.2 1 <0> -0.1596 11 C11 -6.9960 -8.1840 -3.0982 C.3 1 <0> -0.1014 12 C12 -6.9781 -9.7053 -3.2601 C.3 1 <0> -0.1142 13 C13 -5.9034 -10.0973 -4.2762 C.3 1 <0> -0.1199 14 C14 -5.8854 -11.6186 -4.4381 C.3 1 <0> -0.1206 15 C15 -4.8108 -12.0107 -5.4542 C.3 1 <0> -0.1193 16 C16 -4.7928 -13.5320 -5.6161 C.3 1 <0> -0.1108 17 C17 -3.7182 -13.9240 -6.6322 C.3 1 <0> -0.1124 18 C18 -3.7005 -15.4225 -6.7917 C.2 1 <0> 0.4573 19 O1 -4.4686 -16.1066 -6.1578 O.2 1 <0> -0.5056 20 O2 -2.8314 -15.9971 -7.6380 O.3 1 <0> -0.3425 21 C19 -2.8700 -17.4220 -7.7392 C.3 1 <0> 0.0320 22 C20 -1.8157 -17.8907 -8.7440 C.3 1 <0> 0.1085 23 H1 -1.9702 -17.3830 -9.6961 H 1 <0> 0.1176 24 C21 -1.9401 -19.4022 -8.9460 C.3 1 <0> 0.1097 25 O3 -1.0350 -19.8221 -9.9690 O.3 1 <0> -0.7532 26 P1 -0.8984 -21.3544 -10.4440 P.3 1 <0> 2.2145 27 O4 -0.5935 -22.2475 -9.2208 O.2 1 <0> -1.0898 28 O5 -2.2217 -21.8108 -11.0979 O.3 1 <0> -1.0843 29 O6 0.2995 -21.4802 -11.5123 O.3 1 <0> -0.7604 30 C22 0.7394 -22.7313 -12.0446 C.3 1 <0> 0.1010 31 C23 1.8877 -22.4922 -13.0269 C.3 1 <0> -0.0076 32 N1 3.0678 -22.0147 -12.2938 N.4 1 <0> -0.2688 33 C24 3.4887 -23.0356 -11.3251 C.3 1 <0> -0.0548 34 C25 4.1613 -21.7575 -13.2404 C.3 1 <0> -0.0425 35 C26 2.7334 -20.7734 -11.5830 C.3 1 <0> -0.0392 36 O7 -0.5124 -17.5823 -8.2457 O.3 1 <0> -0.5463 37 H2 -1.8768 2.0274 0.2477 H 1 <0> 0.0533 38 H3 -3.4249 2.0050 -0.6304 H 1 <0> 0.0533 39 H4 -3.3950 1.7296 1.1278 H 1 <0> 0.0533 40 H5 -2.1714 -0.1054 -0.9822 H 1 <0> 0.0602 41 H6 -2.1416 -0.3808 0.7761 H 1 <0> 0.0602 42 H7 -4.6206 -0.4245 0.8113 H 1 <0> 0.0605 43 H8 -4.6505 -0.1491 -0.9470 H 1 <0> 0.0606 44 H9 -3.3970 -2.2595 -1.2987 H 1 <0> 0.0605 45 H10 -3.3672 -2.5349 0.4595 H 1 <0> 0.0606 46 H11 -5.8462 -2.5786 0.4948 H 1 <0> 0.0606 47 H12 -5.8760 -2.3032 -1.2635 H 1 <0> 0.0607 48 H13 -4.6226 -4.4136 -1.6153 H 1 <0> 0.0608 49 H14 -4.5927 -4.6890 0.1430 H 1 <0> 0.0611 50 H15 -7.0718 -4.7327 0.1783 H 1 <0> 0.0611 51 H16 -7.1016 -4.4573 -1.5800 H 1 <0> 0.0615 52 H17 -5.8482 -6.5677 -1.9318 H 1 <0> 0.0755 53 H18 -5.8183 -6.8431 -0.1735 H 1 <0> 0.0676 54 H19 -8.4623 -6.8800 -0.2840 H 1 <0> 0.1071 55 H20 -9.0698 -8.1435 -2.2247 H 1 <0> 0.1073 56 H21 -7.2174 -7.7189 -4.0588 H 1 <0> 0.0675 57 H22 -6.0220 -7.8446 -2.7460 H 1 <0> 0.0753 58 H23 -6.7568 -10.1704 -2.2995 H 1 <0> 0.0620 59 H24 -7.9522 -10.0447 -3.6123 H 1 <0> 0.0618 60 H25 -6.1247 -9.6323 -5.2368 H 1 <0> 0.0617 61 H26 -4.9293 -9.7579 -3.9240 H 1 <0> 0.0612 62 H27 -5.6641 -12.0837 -3.4775 H 1 <0> 0.0629 63 H28 -6.8595 -11.9581 -4.7903 H 1 <0> 0.0631 64 H29 -5.0321 -11.5456 -6.4148 H 1 <0> 0.0647 65 H30 -3.8367 -11.6713 -5.1020 H 1 <0> 0.0645 66 H31 -4.5715 -13.9971 -4.6555 H 1 <0> 0.0722 67 H32 -5.7669 -13.8714 -5.9683 H 1 <0> 0.0725 68 H33 -3.9395 -13.4590 -7.5928 H 1 <0> 0.1063 69 H34 -2.7441 -13.5846 -6.2800 H 1 <0> 0.1063 70 H35 -2.6626 -17.8613 -6.7634 H 1 <0> 0.0763 71 H36 -3.8580 -17.7356 -8.0763 H 1 <0> 0.0832 72 H37 -1.6985 -19.9143 -8.0145 H 1 <0> 0.0647 73 H38 -2.9605 -19.6466 -9.2408 H 1 <0> 0.0687 74 H39 1.0837 -23.3710 -11.2319 H 1 <0> 0.0804 75 H40 -0.0875 -23.2164 -12.5634 H 1 <0> 0.1014 76 H41 2.1297 -23.4246 -13.5370 H 1 <0> 0.1372 77 H42 1.5883 -21.7437 -13.7606 H 1 <0> 0.1352 78 H43 3.7368 -23.9566 -11.8526 H 1 <0> 0.1196 79 H44 4.3643 -22.6813 -10.7811 H 1 <0> 0.1201 80 H45 2.6773 -23.2264 -10.6227 H 1 <0> 0.1286 81 H46 3.8490 -20.9999 -13.9593 H 1 <0> 0.1182 82 H47 5.0369 -21.4031 -12.6965 H 1 <0> 0.1179 83 H48 4.4094 -22.6785 -13.7679 H 1 <0> 0.1171 84 H49 2.0529 -20.9972 -10.7614 H 1 <0> 0.1336 85 H50 3.6446 -20.3242 -11.1879 H 1 <0> 0.1077 86 H51 2.2547 -20.0777 -12.2721 H 1 <0> 0.1214 87 H52 -0.3058 -18.0012 -7.3990 H 1 <0> 0.3731 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 48 1 19 6 49 1 20 7 8 1 21 7 50 1 22 7 51 1 23 8 9 1 24 8 52 1 25 8 53 1 26 9 10 2 27 9 54 1 28 10 11 1 29 10 55 1 30 11 12 1 31 11 56 1 32 11 57 1 33 12 13 1 34 12 58 1 35 12 59 1 36 13 14 1 37 13 60 1 38 13 61 1 39 14 15 1 40 14 62 1 41 14 63 1 42 15 16 1 43 15 64 1 44 15 65 1 45 16 17 1 46 16 66 1 47 16 67 1 48 17 18 1 49 17 68 1 50 17 69 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 70 1 56 21 71 1 57 22 23 1 58 22 24 1 59 22 36 1 60 24 25 1 61 24 72 1 62 24 73 1 63 25 26 1 64 26 27 2 65 26 28 1 66 26 29 1 67 29 30 1 68 30 31 1 69 30 74 1 70 30 75 1 71 31 32 1 72 31 76 1 73 31 77 1 74 32 33 1 75 32 34 1 76 32 35 1 77 33 78 1 78 33 79 1 79 33 80 1 80 34 81 1 81 34 82 1 82 34 83 1 83 35 84 1 84 35 85 1 85 35 86 1 86 36 87 1 @MOLECULE ZINC03871702 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5746 1.7008 0.0133 C.3 1 <0> -0.1545 2 C2 0.2868 0.1995 0.0778 C.3 1 <0> 0.0123 3 C3 0.9248 -0.5601 -1.1249 C.3 1 <0> 0.0220 4 H1 0.4590 -1.5408 -1.2212 H 1 <0> 0.1027 5 N1 2.3631 -0.7247 -0.9072 N.am 1 <0> -0.5134 6 C4 2.7741 -0.9526 0.4850 C.3 1 <0> 0.1117 7 H2 3.2710 -1.8984 0.7010 H 1 <0> 0.1570 8 S1 1.2335 -0.6183 1.4400 S.3 1 <0> -0.3216 9 C5 3.6789 0.2647 0.3573 C.3 1 <0> 0.0724 10 H3 4.7409 0.0382 0.4521 H 1 <0> 0.1383 11 C6 3.1921 0.3163 -1.0595 C.2 1 <0> 0.4864 12 O1 3.4534 1.0367 -1.9996 O.2 1 <0> -0.3894 13 N2 3.2596 1.4055 1.1752 N.am 1 <0> -0.7014 14 C7 4.1653 2.3240 1.5655 C.2 1 <0> 0.5164 15 O2 5.3276 2.2062 1.2397 O.2 1 <0> -0.5254 16 C8 3.7339 3.4975 2.4068 C.3 1 <0> -0.1029 17 C9 4.9275 4.3680 2.7044 C.ar 1 <0> -0.0636 18 C10 5.6925 4.1305 3.8311 C.ar 1 <0> -0.1047 19 C11 6.7874 4.9290 4.1041 C.ar 1 <0> -0.1215 20 C12 7.1175 5.9648 3.2502 C.ar 1 <0> -0.1222 21 C13 6.3531 6.2017 2.1231 C.ar 1 <0> -0.1193 22 C14 5.2608 5.4005 1.8478 C.ar 1 <0> -0.1030 23 C15 0.6987 0.2270 -2.3900 C.2 1 <0> 0.4970 24 O3 1.6301 0.4481 -3.1450 O.co2 1 <0> -0.6406 25 O4 -0.4156 0.6427 -2.6584 O.co2 1 <0> -0.6817 26 C16 -1.2139 -0.0769 0.1891 C.3 1 <0> -0.1170 27 H4 1.6423 1.8599 -0.1382 H 1 <0> 0.0602 28 H5 0.0204 2.1418 -0.8152 H 1 <0> 0.0961 29 H6 0.2663 2.1703 0.9475 H 1 <0> 0.0637 30 H7 2.3300 1.4998 1.4358 H 1 <0> 0.4134 31 H8 2.9870 4.0779 1.8651 H 1 <0> 0.1054 32 H9 3.3055 3.1364 3.3418 H 1 <0> 0.1063 33 H10 5.4345 3.3213 4.4982 H 1 <0> 0.1197 34 H11 7.3846 4.7439 4.9847 H 1 <0> 0.1201 35 H12 7.9725 6.5891 3.4639 H 1 <0> 0.1191 36 H13 6.6109 7.0111 1.4562 H 1 <0> 0.1212 37 H14 4.6657 5.5833 0.9653 H 1 <0> 0.1215 38 H15 -1.7233 0.3252 -0.6866 H 1 <0> 0.0990 39 H16 -1.3820 -1.1524 0.2453 H 1 <0> 0.0627 40 H17 -1.6054 0.3995 1.0879 H 1 <0> 0.0576 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 3 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 2 20 13 14 am 21 13 30 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 33 1 31 19 20 ar 32 19 34 1 33 20 21 ar 34 20 35 1 35 21 22 ar 36 21 36 1 37 22 37 1 38 23 24 2 39 23 25 1 40 26 38 1 41 26 39 1 42 26 40 1 @MOLECULE ZINC03871701 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1217 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0320 3 C3 0.9183 -0.5578 -1.1267 C.3 1 <0> 0.0309 4 H1 1.7655 0.1146 -1.2616 H 1 <0> 0.0693 5 N1 1.4152 -1.8973 -0.7968 N.am 1 <0> -0.5074 6 C4 1.5639 -2.1961 0.6340 C.3 1 <0> 0.1068 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1538 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3060 9 C5 3.0673 -2.2015 0.4210 C.3 1 <0> 0.0838 10 H3 3.5574 -3.1223 0.7376 H 1 <0> 0.1373 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.4946 12 O1 3.3561 -2.3252 -2.0520 O.2 1 <0> -0.4369 13 N2 3.7428 -0.9941 0.9027 N.am 1 <0> -0.6970 14 C7 5.0446 -1.0426 1.2482 C.2 1 <0> 0.5186 15 O2 5.6569 -2.0859 1.1604 O.2 1 <0> -0.5239 16 C8 5.7395 0.1994 1.7437 C.3 1 <0> -0.1011 17 C9 7.1775 -0.1217 2.0598 C.ar 1 <0> -0.0652 18 C10 7.5278 -0.5500 3.3266 C.ar 1 <0> -0.1043 19 C11 8.8469 -0.8446 3.6166 C.ar 1 <0> -0.1210 20 C12 9.8157 -0.7112 2.6396 C.ar 1 <0> -0.1215 21 C13 9.4653 -0.2838 1.3725 C.ar 1 <0> -0.1195 22 C14 8.1456 0.0066 1.0814 C.ar 1 <0> -0.1034 23 C15 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.5135 24 O3 0.1177 0.3290 -3.1682 O.co2 1 <0> -0.6854 25 O4 -0.4864 -1.6381 -2.6935 O.co2 1 <0> -0.6574 26 C16 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1237 27 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0641 28 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0878 29 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0661 30 H7 3.2531 -0.1597 0.9729 H 1 <0> 0.4137 31 H8 5.7000 0.9696 0.9735 H 1 <0> 0.1065 32 H9 5.2414 0.5599 2.6438 H 1 <0> 0.1077 33 H10 6.7708 -0.6542 4.0899 H 1 <0> 0.1200 34 H11 9.1206 -1.1785 4.6065 H 1 <0> 0.1206 35 H12 10.8464 -0.9407 2.8663 H 1 <0> 0.1195 36 H13 10.2223 -0.1793 0.6093 H 1 <0> 0.1213 37 H14 7.8713 0.3370 0.0904 H 1 <0> 0.1209 38 H15 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0790 39 H16 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0696 40 H17 -1.9986 -0.2365 0.7662 H 1 <0> 0.0579 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 3 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 2 20 13 14 am 21 13 30 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 33 1 31 19 20 ar 32 19 34 1 33 20 21 ar 34 20 35 1 35 21 22 ar 36 21 36 1 37 22 37 1 38 23 24 2 39 23 25 1 40 26 38 1 41 26 39 1 42 26 40 1 @MOLECULE ZINC00901687 8 7 0 0 0 SMALL USER_CHARGES but-2-ynedioic acid @ATOM 1 C1 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1838 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1838 3 C3 -0.0173 1.4278 0.0099 C.2 1 <0> 0.5637 4 O1 -1.0772 2.0207 0.0181 O.co2 1 <0> -0.6264 5 C4 0.0374 -2.6098 -0.0123 C.2 1 <0> 0.5637 6 O2 1.0973 -3.2026 -0.0256 O.co2 1 <0> -0.6264 7 O3 1.1404 2.1174 0.0025 O.co2 1 <0> -0.7536 8 O4 -1.1203 -3.2994 -0.0050 O.co2 1 <0> -0.7536 @BOND 1 1 2 3 2 1 5 1 3 2 3 1 4 3 4 2 5 3 7 1 6 5 6 2 7 5 8 1 @MOLECULE ZINC03871700 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1279 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0389 3 C3 0.9183 -0.5578 -1.1267 C.3 1 <0> 0.0236 4 H1 0.6386 -1.5894 -1.3403 H 1 <0> 0.0739 5 N1 2.3300 -0.5140 -0.7328 N.am 1 <0> -0.4943 6 C4 2.6021 -0.6262 0.7066 C.3 1 <0> 0.1081 7 H2 3.2802 0.1147 1.1302 H 1 <0> 0.1448 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3111 9 C5 3.2061 -1.9917 0.4306 C.3 1 <0> 0.0891 10 H3 2.5614 -2.8263 0.7063 H 1 <0> 0.1560 11 C6 3.0979 -1.5857 -1.0089 C.2 1 <0> 0.4910 12 O1 3.5380 -2.0500 -2.0393 O.2 1 <0> -0.4406 13 N2 4.5821 -2.1436 0.9098 N.am 1 <0> -0.7111 14 C7 5.0635 -3.3688 1.1993 C.2 1 <0> 0.5181 15 O2 4.3575 -4.3454 1.0632 O.2 1 <0> -0.5210 16 C8 6.4790 -3.5251 1.6922 C.3 1 <0> -0.1010 17 C9 6.7663 -4.9834 1.9407 C.ar 1 <0> -0.0671 18 C10 6.5125 -5.5361 3.1821 C.ar 1 <0> -0.1044 19 C11 6.7760 -6.8738 3.4100 C.ar 1 <0> -0.1209 20 C12 7.2928 -7.6590 2.3964 C.ar 1 <0> -0.1210 21 C13 7.5457 -7.1065 1.1548 C.ar 1 <0> -0.1196 22 C14 7.2782 -5.7698 0.9256 C.ar 1 <0> -0.1034 23 C15 0.7281 0.2728 -2.3697 C.2 1 <0> 0.5143 24 O3 1.6205 1.0100 -2.7527 O.co2 1 <0> -0.6587 25 O4 -0.3182 0.2076 -2.9923 O.co2 1 <0> -0.6843 26 C16 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1232 27 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0660 28 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0801 29 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0608 30 H7 5.1468 -1.3625 1.0187 H 1 <0> 0.4076 31 H8 7.1697 -3.1415 0.9412 H 1 <0> 0.1067 32 H9 6.6044 -2.9668 2.6200 H 1 <0> 0.1062 33 H10 6.1088 -4.9227 3.9740 H 1 <0> 0.1199 34 H11 6.5785 -7.3055 4.3801 H 1 <0> 0.1208 35 H12 7.4994 -8.7039 2.5747 H 1 <0> 0.1198 36 H13 7.9498 -7.7198 0.3630 H 1 <0> 0.1214 37 H14 7.4723 -5.3390 -0.0456 H 1 <0> 0.1211 38 H15 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0946 39 H16 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0635 40 H17 -1.9986 -0.2365 0.7662 H 1 <0> 0.0634 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 3 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 2 20 13 14 am 21 13 30 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 33 1 31 19 20 ar 32 19 34 1 33 20 21 ar 34 20 35 1 35 21 22 ar 36 21 36 1 37 22 37 1 38 23 24 2 39 23 25 1 40 26 38 1 41 26 39 1 42 26 40 1 @MOLECULE ZINC03871699 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6449 0.7790 0.3828 C.3 1 <0> -0.1147 2 C2 -0.0865 -0.6086 0.0606 C.3 1 <0> 0.0159 3 C3 0.9248 -0.5601 -1.1249 C.3 1 <0> 0.0180 4 H1 1.5144 0.3544 -1.0600 H 1 <0> 0.1026 5 N1 1.8178 -1.7187 -1.0692 N.am 1 <0> -0.5067 6 C4 2.1938 -2.1684 0.2783 C.3 1 <0> 0.1131 7 H2 3.2538 -2.1311 0.5297 H 1 <0> 0.1486 8 S1 1.0737 -1.1985 1.3746 S.3 1 <0> -0.3209 9 C5 1.6404 -3.5386 -0.0863 C.3 1 <0> 0.0783 10 H3 0.7386 -3.8115 0.4617 H 1 <0> 0.1467 11 C6 1.3747 -2.9302 -1.4303 C.2 1 <0> 0.4848 12 O1 0.9237 -3.3727 -2.4656 O.2 1 <0> -0.3923 13 N2 2.6480 -4.6020 -0.1005 N.am 1 <0> -0.7076 14 C7 2.2786 -5.8831 0.0968 C.2 1 <0> 0.5167 15 O2 1.1120 -6.1555 0.2862 O.2 1 <0> -0.5202 16 C8 3.3150 -6.9770 0.0822 C.3 1 <0> -0.1005 17 C9 2.6466 -8.3055 0.3255 C.ar 1 <0> -0.0665 18 C10 2.4947 -8.7767 1.6162 C.ar 1 <0> -0.1047 19 C11 1.8816 -9.9954 1.8393 C.ar 1 <0> -0.1213 20 C12 1.4200 -10.7427 0.7719 C.ar 1 <0> -0.1214 21 C13 1.5711 -10.2711 -0.5187 C.ar 1 <0> -0.1195 22 C14 2.1804 -9.0504 -0.7416 C.ar 1 <0> -0.1030 23 C15 0.1684 -0.5757 -2.4282 C.2 1 <0> 0.4978 24 O3 -0.7646 0.1901 -2.6008 O.co2 1 <0> -0.6811 25 O4 0.4893 -1.3540 -3.3100 O.co2 1 <0> -0.6424 26 C16 -1.2089 -1.6166 -0.1947 C.3 1 <0> -0.1374 27 H4 0.1778 1.4864 0.4871 H 1 <0> 0.0620 28 H5 -1.3021 1.1025 -0.4243 H 1 <0> 0.0966 29 H6 -1.2081 0.7365 1.3150 H 1 <0> 0.0568 30 H7 3.5810 -4.3842 -0.2520 H 1 <0> 0.4059 31 H8 3.8129 -6.9929 -0.8873 H 1 <0> 0.1061 32 H9 4.0503 -6.7913 0.8652 H 1 <0> 0.1053 33 H10 2.8553 -8.1929 2.4501 H 1 <0> 0.1196 34 H11 1.7635 -10.3639 2.8477 H 1 <0> 0.1205 35 H12 0.9416 -11.6952 0.9462 H 1 <0> 0.1195 36 H13 1.2108 -10.8551 -1.3527 H 1 <0> 0.1214 37 H14 2.2952 -8.6802 -1.7497 H 1 <0> 0.1214 38 H15 -1.8050 -1.2886 -1.0463 H 1 <0> 0.0914 39 H16 -0.7774 -2.5945 -0.4083 H 1 <0> 0.0471 40 H17 -1.8439 -1.6847 0.6886 H 1 <0> 0.0641 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 3 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 2 20 13 14 am 21 13 30 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 33 1 31 19 20 ar 32 19 34 1 33 20 21 ar 34 20 35 1 35 21 22 ar 36 21 36 1 37 22 37 1 38 23 24 2 39 23 25 1 40 26 38 1 41 26 39 1 42 26 40 1 @MOLECULE ZINC14588455 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1114 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2056 3 C3 0.0054 -0.6553 -1.1546 C.2 1 <0> -0.0750 4 C4 0.0348 -2.1515 -1.2545 C.3 1 <0> -0.0995 5 C5 -0.4738 -2.8003 0.0320 C.3 1 <0> -0.0461 6 H1 -1.5361 -2.5877 0.1524 H 1 <0> 0.0829 7 C6 0.3036 -2.2244 1.2242 C.3 1 <0> -0.1585 8 C7 0.0241 -0.7374 1.2720 C.2 1 <0> 0.3907 9 O1 -0.1790 -0.1722 2.3262 O.2 1 <0> -0.4519 10 C8 -0.2627 -4.2908 -0.0374 C.2 1 <0> -0.1251 11 C9 -1.2882 -5.1020 0.0432 C.2 1 <0> -0.1858 12 C10 1.1280 -4.8481 -0.1996 C.3 1 <0> -0.1232 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0696 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0673 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0719 16 H5 -0.0143 -0.0797 -2.0683 H 1 <0> 0.1229 17 H6 -0.5947 -2.4666 -2.0867 H 1 <0> 0.0867 18 H7 1.0585 -2.4774 -1.4386 H 1 <0> 0.0925 19 H8 -0.0311 -2.6963 2.1480 H 1 <0> 0.0951 20 H9 1.3717 -2.3927 1.0866 H 1 <0> 0.1032 21 H10 -2.2849 -4.7027 0.1594 H 1 <0> 0.0983 22 H11 -1.1369 -6.1702 -0.0065 H 1 <0> 0.1012 23 H12 1.5694 -5.0150 0.7830 H 1 <0> 0.0690 24 H13 1.0800 -5.7926 -0.7416 H 1 <0> 0.0658 25 H14 1.7405 -4.1398 -0.7575 H 1 <0> 0.0649 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 10 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 2 19 10 11 2 20 10 12 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE ZINC01690675 14 14 0 0 0 SMALL USER_CHARGES 2-aminopyrimidine-4-carboxylic acid @ATOM 1 C1 2.4661 3.7341 0.0044 C.ar 1 <0> -0.2560 2 C2 2.4693 5.1224 0.0074 C.ar 1 <0> 0.1693 3 N1 1.3183 5.7704 0.0218 N.ar 1 <0> -0.5817 4 C3 0.1660 5.1143 0.0284 C.ar 1 <0> 0.5403 5 N2 0.1181 3.7926 0.0213 N.ar 1 <0> -0.5233 6 C4 1.2377 3.0731 0.0067 C.ar 1 <0> 0.1893 7 C5 1.1802 1.5903 -0.0007 C.2 1 <0> 0.5004 8 O1 2.2070 0.9431 -0.0139 O.co2 1 <0> -0.6167 9 N3 -1.0179 5.8315 0.0435 N.pl3 1 <0> -0.8304 10 H1 3.3926 3.1791 -0.0032 H 1 <0> 0.1480 11 H2 3.4023 5.6664 0.0018 H 1 <0> 0.1627 12 H3 -1.8680 5.3643 0.0488 H 1 <0> 0.4116 13 H4 -0.9975 6.8013 0.0489 H 1 <0> 0.4067 14 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7202 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 6 7 1 11 7 8 2 12 7 14 1 13 9 12 1 14 9 13 1 @MOLECULE ZINC30725974 81 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1767 3.2819 -1.8515 C.3 1 <0> -0.1541 2 C2 0.0573 1.8078 -1.5150 C.3 1 <0> -0.1253 3 C3 0.5420 1.0701 -2.7647 C.3 1 <0> -0.1225 4 C4 0.7760 -0.4040 -2.4281 C.3 1 <0> -0.1136 5 C5 1.2606 -1.1417 -3.6778 C.3 1 <0> -0.1027 6 C6 1.4911 -2.5936 -3.3464 C.2 1 <0> -0.1651 7 C7 0.9312 -3.5283 -4.0736 C.2 1 <0> -0.1451 8 C8 0.1815 -3.1595 -5.3278 C.3 1 <0> -0.0829 9 C9 0.7049 -3.9730 -6.4834 C.2 1 <0> -0.1484 10 C10 -0.1367 -4.6859 -7.2318 C.2 1 <0> -0.1215 11 C11 -1.5816 -4.5697 -7.0221 C.2 1 <0> -0.1417 12 C12 -2.4296 -5.3538 -7.7192 C.2 1 <0> -0.0932 13 C13 -3.8746 -5.2375 -7.5095 C.2 1 <0> -0.1394 14 C14 -4.7125 -6.0122 -8.1983 C.2 1 <0> -0.1031 15 C15 -6.1991 -5.8926 -7.9825 C.3 1 <0> -0.0705 16 H1 -6.3970 -5.1270 -7.2323 H 1 <0> 0.0906 17 C16 -6.7541 -7.2344 -7.5004 C.3 1 <0> 0.1372 18 H2 -6.6087 -7.9872 -8.2752 H 1 <0> 0.1054 19 C17 -8.2479 -7.0911 -7.2025 C.3 1 <0> -0.1550 20 C18 -8.8311 -8.4606 -6.8483 C.3 1 <0> -0.0840 21 C19 -10.3249 -8.3172 -6.5504 C.3 1 <0> -0.1835 22 C20 -10.8993 -9.6661 -6.2015 C.2 1 <0> 0.4894 23 O1 -10.1804 -10.6508 -6.1920 O.co2 1 <0> -0.7006 24 O2 -12.0828 -9.7727 -5.9287 O.co2 1 <0> -0.7123 25 O3 -6.0678 -7.6347 -6.3126 O.3 1 <0> -0.5471 26 S1 -7.0015 -5.4319 -9.5428 S.3 1 <0> -0.2299 27 C21 -6.3440 -3.7801 -9.9034 C.3 1 <0> -0.0707 28 C22 -7.0408 -3.2130 -11.1418 C.3 1 <0> 0.0948 29 H3 -8.1128 -3.1449 -10.9564 H 1 <0> 0.0933 30 C23 -6.4946 -1.8408 -11.4413 C.2 1 <0> 0.5008 31 O4 -5.7963 -1.6640 -12.4250 O.co2 1 <0> -0.6852 32 O5 -6.7511 -0.9074 -10.7000 O.co2 1 <0> -0.6885 33 N1 -6.7982 -4.0955 -12.2857 N.am 1 <0> -0.6894 34 C24 -7.6661 -4.1165 -13.3167 C.2 1 <0> 0.5143 35 O6 -8.6479 -3.4048 -13.2974 O.2 1 <0> -0.5395 36 C25 -7.4165 -5.0243 -14.4933 C.3 1 <0> -0.1497 37 C26 -8.5426 -4.8558 -15.5154 C.3 1 <0> -0.1111 38 C27 -8.2892 -5.7775 -16.7100 C.3 1 <0> -0.0477 39 H4 -8.1705 -6.8026 -16.3592 H 1 <0> 0.1336 40 C28 -9.4579 -5.7032 -17.6585 C.2 1 <0> 0.4921 41 O7 -9.4630 -4.8783 -18.5563 O.co2 1 <0> -0.6741 42 O8 -10.3984 -6.4681 -17.5281 O.co2 1 <0> -0.6394 43 N2 -7.0666 -5.3532 -17.4052 N.4 1 <0> -0.6148 44 H5 0.7556 3.7279 -2.1980 H 1 <0> 0.0520 45 H6 -0.9304 3.3605 -2.6351 H 1 <0> 0.0554 46 H7 -0.5220 3.8075 -0.9612 H 1 <0> 0.0520 47 H8 0.8109 1.7292 -0.7314 H 1 <0> 0.0584 48 H9 -0.8750 1.3619 -1.1685 H 1 <0> 0.0615 49 H10 -0.2117 1.1487 -3.5482 H 1 <0> 0.0636 50 H11 1.4742 1.5161 -3.1112 H 1 <0> 0.0600 51 H12 1.5296 -0.4826 -1.6446 H 1 <0> 0.0592 52 H13 -0.1563 -0.8499 -2.0816 H 1 <0> 0.0629 53 H14 0.5070 -1.0631 -4.4614 H 1 <0> 0.0779 54 H15 2.1929 -0.6957 -4.0244 H 1 <0> 0.0667 55 H16 2.1179 -2.8635 -2.5093 H 1 <0> 0.1066 56 H17 1.0068 -4.5633 -3.7743 H 1 <0> 0.1086 57 H18 -0.8801 -3.3649 -5.1902 H 1 <0> 0.0837 58 H19 0.3223 -2.0990 -5.5367 H 1 <0> 0.0844 59 H20 1.7619 -3.9782 -6.7052 H 1 <0> 0.1103 60 H21 0.2469 -5.3493 -7.9928 H 1 <0> 0.1126 61 H22 -1.9682 -3.8563 -6.3093 H 1 <0> 0.1179 62 H23 -2.0431 -6.0672 -8.4319 H 1 <0> 0.1128 63 H24 -4.2611 -4.5241 -6.7967 H 1 <0> 0.1115 64 H25 -4.3259 -6.7256 -8.9110 H 1 <0> 0.1201 65 H26 -8.3874 -6.4089 -6.3639 H 1 <0> 0.0589 66 H27 -8.7573 -6.6956 -8.0812 H 1 <0> 0.0816 67 H28 -8.6916 -9.1428 -7.6869 H 1 <0> 0.0564 68 H29 -8.3217 -8.8561 -5.9696 H 1 <0> 0.0621 69 H30 -10.4643 -7.6350 -5.7118 H 1 <0> 0.0528 70 H31 -10.8343 -7.9217 -7.4291 H 1 <0> 0.0561 71 H32 -6.1539 -7.0103 -5.5793 H 1 <0> 0.3694 72 H33 -6.5245 -3.1235 -9.0523 H 1 <0> 0.0948 73 H34 -5.2721 -3.8482 -10.0888 H 1 <0> 0.0789 74 H35 -6.0130 -4.6648 -12.3011 H 1 <0> 0.3926 75 H36 -6.4641 -4.7658 -14.9561 H 1 <0> 0.0793 76 H37 -7.3862 -6.0596 -14.1535 H 1 <0> 0.1004 77 H38 -9.4950 -5.1143 -15.0526 H 1 <0> 0.1137 78 H39 -8.5728 -3.8205 -15.8552 H 1 <0> 0.0918 79 H40 -7.1765 -4.4042 -17.7299 H 1 <0> 0.4337 80 H41 -6.2841 -5.4029 -16.7702 H 1 <0> 0.4142 81 H42 -6.8995 -5.9610 -18.1931 H 1 <0> 0.4254 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 1 9 3 49 1 10 3 50 1 11 4 5 1 12 4 51 1 13 4 52 1 14 5 6 1 15 5 53 1 16 5 54 1 17 6 7 2 18 6 55 1 19 7 8 1 20 7 56 1 21 8 9 1 22 8 57 1 23 8 58 1 24 9 10 2 25 9 59 1 26 10 11 1 27 10 60 1 28 11 12 2 29 11 61 1 30 12 13 1 31 12 62 1 32 13 14 2 33 13 63 1 34 14 15 1 35 14 64 1 36 15 16 1 37 15 17 1 38 15 26 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 65 1 44 19 66 1 45 20 21 1 46 20 67 1 47 20 68 1 48 21 22 1 49 21 69 1 50 21 70 1 51 22 23 2 52 22 24 1 53 25 71 1 54 26 27 1 55 27 28 1 56 27 72 1 57 27 73 1 58 28 29 1 59 28 30 1 60 28 33 1 61 30 31 2 62 30 32 1 63 33 34 am 64 33 74 1 65 34 35 2 66 34 36 1 67 36 37 1 68 36 75 1 69 36 76 1 70 37 38 1 71 37 77 1 72 37 78 1 73 38 39 1 74 38 40 1 75 38 43 1 76 40 41 2 77 40 42 1 78 43 79 1 79 43 80 1 80 43 81 1 @MOLECULE ZINC00901663 11 10 0 0 0 SMALL USER_CHARGES 2-methylsulfanylacetic acid @ATOM 1 C1 2.8645 5.4433 0.0039 C.3 1 <0> -0.1424 2 S1 2.9673 3.6322 -0.0068 S.3 1 <0> -0.2262 3 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1233 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4778 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6141 6 H1 2.3225 5.7817 -0.8791 H 1 <0> 0.0662 7 H2 2.3395 5.7721 0.9008 H 1 <0> 0.0662 8 H3 3.8699 5.8643 -0.0034 H 1 <0> 0.0926 9 H4 0.7272 3.4820 -0.8762 H 1 <0> 0.0814 10 H5 0.7441 3.4725 0.9036 H 1 <0> 0.0814 11 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7597 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 2 10 4 11 1 @MOLECULE ZINC01648266 13 13 0 0 0 SMALL USER_CHARGES 2-furylmethanol @ATOM 1 C1 -3.4103 -1.2574 -0.6042 C.2 1 <0> -0.2188 2 C2 -2.1601 -0.7921 -1.0728 C.2 1 <0> -0.1858 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> -0.0253 4 O1 -2.1362 -0.8089 1.1076 O.3 1 <0> -0.1727 5 C4 -3.3510 -1.2475 0.7396 C.2 1 <0> -0.0306 6 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1575 7 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5673 8 H1 -4.2515 -1.5620 -1.2091 H 1 <0> 0.1516 9 H2 -1.8633 -0.6729 -2.1043 H 1 <0> 0.1501 10 H3 -4.1441 -1.5465 1.4090 H 1 <0> 0.2061 11 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0811 12 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0656 13 H6 0.8606 1.8301 0.0037 H 1 <0> 0.3886 @BOND 1 1 5 2 2 1 2 1 3 1 8 1 4 2 3 2 5 2 9 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 10 1 10 6 7 1 11 6 11 1 12 6 12 1 13 7 13 1 @MOLECULE ZINC02516278 26 26 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-propanoic acid @ATOM 1 C1 -2.3605 5.2398 0.0499 C.3 1 <0> 0.0241 2 O1 -2.4214 3.8121 0.0433 O.3 1 <0> -0.3125 3 C2 -1.2371 3.1437 0.0293 C.ar 1 <0> 0.1019 4 C3 -0.0431 3.8467 0.0222 C.ar 1 <0> -0.1934 5 C4 1.1599 3.1657 0.0080 C.ar 1 <0> -0.0269 6 C5 1.1751 1.7833 0.0004 C.ar 1 <0> -0.1280 7 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1056 8 C7 -1.2218 1.7523 0.0173 C.ar 1 <0> 0.0558 9 O2 -2.3911 1.0579 0.0196 O.3 1 <0> -0.4881 10 C8 2.4575 3.9319 0.0002 C.3 1 <0> -0.1012 11 C9 2.8835 4.1989 -1.4449 C.3 1 <0> 0.0715 12 H1 2.0763 4.7057 -1.9738 H 1 <0> 0.0971 13 C10 4.1138 5.0692 -1.4533 C.2 1 <0> 0.4385 14 O3 5.1575 4.6356 -1.8804 O.co2 1 <0> -0.6294 15 O4 3.1729 2.9587 -2.0931 O.3 1 <0> -0.5550 16 H2 -1.8237 5.5764 0.9368 H 1 <0> 0.0557 17 H3 -1.8397 5.5854 -0.8430 H 1 <0> 0.0577 18 H4 -3.3717 5.6465 0.0610 H 1 <0> 0.0978 19 H5 -0.0522 4.9266 0.0273 H 1 <0> 0.1333 20 H6 2.1169 1.2548 -0.0110 H 1 <0> 0.1275 21 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1321 22 H8 -2.7250 0.8525 0.9036 H 1 <0> 0.3790 23 H9 2.3226 4.8802 0.5204 H 1 <0> 0.0899 24 H10 3.2275 3.3475 0.5039 H 1 <0> 0.0732 25 H11 3.8831 2.4528 -1.6751 H 1 <0> 0.3690 26 O5 4.0500 6.3260 -0.9863 O.co2 1 <0> -0.7643 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 21 1 16 8 9 1 17 9 22 1 18 10 11 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 13 26 1 26 15 25 1 @MOLECULE ZINC05566687 27 27 0 0 0 SMALL USER_CHARGES 2-amino-3-(1-cyclohex-2-enyl)propanoic acid @ATOM 1 C1 -0.0187 1.5297 0.0105 C.3 1 <0> -0.1205 2 C2 1.4262 2.0334 -0.0006 C.3 1 <0> -0.0998 3 C3 2.2056 1.3442 -1.0821 C.2 1 <0> -0.1297 4 C4 1.8278 0.2516 -1.6644 C.2 1 <0> -0.1779 5 C5 0.5528 -0.4732 -1.3464 C.3 1 <0> -0.0616 6 H1 -0.1815 -0.2718 -2.1264 H 1 <0> 0.0672 7 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1175 8 C7 0.8290 -1.9769 -1.2859 C.3 1 <0> -0.1217 9 C8 1.2611 -2.4720 -2.6676 C.3 1 <0> -0.0184 10 H2 2.1136 -1.8870 -3.0130 H 1 <0> 0.1385 11 C9 1.6509 -3.9251 -2.5813 C.2 1 <0> 0.4564 12 O1 0.8730 -4.7811 -2.9305 O.co2 1 <0> -0.6171 13 H3 -0.5405 1.8939 -0.8745 H 1 <0> 0.0638 14 H4 -0.5235 1.8843 0.9091 H 1 <0> 0.0701 15 H5 1.4327 3.1085 -0.1798 H 1 <0> 0.0748 16 H6 1.8881 1.8273 0.9649 H 1 <0> 0.0787 17 H7 3.1396 1.7876 -1.3943 H 1 <0> 0.1074 18 H8 2.4704 -0.1645 -2.4262 H 1 <0> 0.1064 19 H9 0.6432 -0.3662 0.8057 H 1 <0> 0.0740 20 H10 -1.0103 -0.3850 0.1369 H 1 <0> 0.0698 21 H11 1.6234 -2.1717 -0.5654 H 1 <0> 0.1128 22 H12 -0.0763 -2.5005 -0.9791 H 1 <0> 0.0861 23 H13 0.4272 -2.5790 -4.5469 H 1 <0> 0.4331 24 H14 -0.6559 -2.8524 -3.3148 H 1 <0> 0.4342 25 O2 2.8624 -4.2685 -2.1163 O.co2 1 <0> -0.7018 26 N1 0.1431 -2.2943 -3.6110 N.4 1 <0> -0.6268 27 H15 -0.1283 -1.3042 -3.6299 H 1 <0> 0.4195 @BOND 1 1 7 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 17 1 10 4 5 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 1 21 9 11 1 22 9 26 1 23 11 12 2 24 11 25 1 25 23 26 1 26 24 26 1 27 26 27 1 @MOLECULE ZINC00901630 15 15 0 0 0 SMALL USER_CHARGES 3-hydroxybenzaldehyde @ATOM 1 C1 3.1199 2.3964 1.1962 C.ar 1 <0> -0.1170 2 C2 3.7453 2.6967 0.0041 C.ar 1 <0> -0.0779 3 C3 3.1084 2.4146 -1.2085 C.ar 1 <0> -0.1774 4 C4 1.8391 1.8287 -1.2045 C.ar 1 <0> -0.0887 5 C5 1.2229 1.5325 -0.0014 C.ar 1 <0> 0.0926 6 C6 1.8620 1.8220 1.1973 C.ar 1 <0> -0.1129 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4966 8 C7 3.7713 2.7336 -2.4833 C.2 1 <0> 0.3816 9 O2 3.2165 2.4882 -3.5331 O.2 1 <0> -0.4554 10 H1 3.6125 2.6150 2.1322 H 1 <0> 0.1356 11 H2 4.7258 3.1496 0.0071 H 1 <0> 0.1373 12 H3 1.3414 1.6076 -2.1372 H 1 <0> 0.1392 13 H4 1.3760 1.5938 2.1344 H 1 <0> 0.1346 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3939 15 H6 4.7519 3.1862 -2.4836 H 1 <0> 0.1112 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 14 1 14 8 9 2 15 8 15 1 @MOLECULE ZINC00901619 16 15 0 0 0 SMALL USER_CHARGES (2S,3S)-butane-2,3-diol @ATOM 1 C1 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1837 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1064 3 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0654 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1064 5 H2 0.6044 -0.3639 0.8362 H 1 <0> 0.0654 6 C4 0.6061 -0.4987 -1.3138 C.3 1 <0> -0.1837 7 O1 -1.3323 -0.4993 0.1295 O.3 1 <0> -0.5584 8 O2 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5583 9 H3 -0.2076 1.6581 2.1523 H 1 <0> 0.0631 10 H4 -0.7496 3.1091 1.2752 H 1 <0> 0.0566 11 H5 -1.7574 1.6419 1.2770 H 1 <0> 0.0736 12 H6 0.6208 -1.5886 -1.3198 H 1 <0> 0.0566 13 H7 0.0037 -0.1389 -2.1480 H 1 <0> 0.0736 14 H8 1.6239 -0.1210 -1.4111 H 1 <0> 0.0631 15 H9 -1.3952 -1.4642 0.1316 H 1 <0> 0.3768 16 H10 -0.7617 2.9629 -1.2077 H 1 <0> 0.3768 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 @MOLECULE ZINC00901616 16 15 0 0 0 SMALL USER_CHARGES (2R,3R)-butane-2,3-diol @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> -0.1827 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0680 3 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1063 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0680 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1063 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> -0.1827 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5584 8 O2 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5584 9 H3 0.2968 0.9123 2.4537 H 1 <0> 0.0654 10 H4 1.8050 1.1182 3.3763 H 1 <0> 0.0633 11 H5 1.0734 2.5114 2.5444 H 1 <0> 0.0668 12 H6 1.4860 1.4464 -2.1437 H 1 <0> 0.0633 13 H7 3.0293 1.5842 -1.2677 H 1 <0> 0.0668 14 H8 2.1405 0.0421 -1.2675 H 1 <0> 0.0653 15 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3715 16 H10 1.4895 -0.8253 1.1328 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 @MOLECULE ZINC01578373 51 54 0 0 0 SMALL USER_CHARGES dimethyl-methylene-BLAHcarboxylic acid @ATOM 1 C1 1.6923 3.0311 0.2124 C.3 1 <0> -0.1464 2 C2 1.4982 1.5223 0.1082 C.3 1 <0> -0.0349 3 C3 2.0893 1.0501 -1.2320 C.3 1 <0> -0.1088 4 C4 1.3327 1.7060 -2.3834 C.3 1 <0> -0.1126 5 C5 -0.1303 1.2889 -2.3693 C.3 1 <0> -0.0885 6 C6 -0.8087 1.5574 -1.0278 C.3 1 <0> -0.0890 7 C7 0.0306 1.1110 0.1467 C.3 1 <0> -0.0417 8 H1 0.0306 -0.0083 0.1226 H 1 <0> 0.0602 9 C8 -0.5860 1.4850 1.4935 C.3 1 <0> -0.1010 10 C9 0.0808 0.6055 2.5637 C.3 1 <0> -0.1021 11 C10 1.5710 0.8787 2.5927 C.3 1 <0> -0.0403 12 C11 2.2382 0.8085 1.2347 C.3 1 <0> -0.0549 13 H2 2.2044 -0.2755 0.9450 H 1 <0> 0.0499 14 C12 3.7180 1.1420 1.2914 C.3 1 <0> -0.1044 15 C13 4.0952 2.2332 2.2790 C.3 1 <0> -0.1009 16 C14 3.3676 2.0528 3.6162 C.3 1 <0> -0.0668 17 H3 3.7149 2.7526 4.3770 H 1 <0> 0.0778 18 C15 1.8536 2.2161 3.3085 C.3 1 <0> -0.1123 19 C16 3.4977 0.6042 4.0604 C.2 1 <0> -0.0981 20 C17 4.4653 0.0960 4.7841 C.2 1 <0> -0.2079 21 C18 2.2939 -0.1401 3.5104 C.3 1 <0> -0.0941 22 C19 -1.2245 3.0253 -0.9368 C.3 1 <0> -0.1229 23 C20 -2.0948 0.7336 -1.0295 C.2 1 <0> 0.4670 24 O1 -2.2787 -0.1009 -0.1753 O.co2 1 <0> -0.6370 25 H4 1.1535 3.4074 1.0820 H 1 <0> 0.0564 26 H5 2.7539 3.2544 0.3181 H 1 <0> 0.0490 27 H6 1.3082 3.5099 -0.6883 H 1 <0> 0.0610 28 H7 3.1409 1.3256 -1.2798 H 1 <0> 0.0549 29 H8 1.9908 -0.0338 -1.2975 H 1 <0> 0.0563 30 H9 1.4254 2.7871 -2.3516 H 1 <0> 0.0606 31 H10 1.7837 1.3667 -3.3290 H 1 <0> 0.0453 32 H11 -0.6677 1.8405 -3.1512 H 1 <0> 0.0602 33 H12 -0.2075 0.2214 -2.6009 H 1 <0> 0.0484 34 H13 -0.4147 2.5303 1.7281 H 1 <0> 0.0497 35 H14 -1.6556 1.2829 1.4961 H 1 <0> 0.0751 36 H15 -0.0899 -0.4445 2.3252 H 1 <0> 0.0622 37 H16 -0.3496 0.8323 3.5385 H 1 <0> 0.0549 38 H17 4.2652 0.2280 1.5592 H 1 <0> 0.0498 39 H18 4.0618 1.4342 0.2953 H 1 <0> 0.0628 40 H19 3.8616 3.2146 1.8657 H 1 <0> 0.0650 41 H20 5.1765 2.1932 2.4579 H 1 <0> 0.0505 42 H21 1.6487 3.0899 2.7083 H 1 <0> 0.0801 43 H22 1.2819 2.2743 4.2468 H 1 <0> 0.0583 44 H23 4.4523 -0.9523 5.0434 H 1 <0> 0.0965 45 H24 5.2755 0.7256 5.1211 H 1 <0> 0.0961 46 H25 1.6258 -0.4398 4.3140 H 1 <0> 0.0736 47 H26 2.6074 -0.9989 2.9221 H 1 <0> 0.0710 48 H27 -0.3418 3.6590 -1.0226 H 1 <0> 0.0440 49 H28 -1.9183 3.2573 -1.7449 H 1 <0> 0.0559 50 H29 -1.7101 3.2067 0.0221 H 1 <0> 0.0430 51 O2 -3.0206 0.9366 -1.9799 O.co2 1 <0> -0.7712 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 1 21 7 9 1 22 9 10 1 23 9 34 1 24 9 35 1 25 10 11 1 26 10 36 1 27 10 37 1 28 11 18 1 29 11 21 1 30 11 12 1 31 12 13 1 32 12 14 1 33 14 15 1 34 14 38 1 35 14 39 1 36 15 16 1 37 15 40 1 38 15 41 1 39 16 17 1 40 16 18 1 41 16 19 1 42 18 42 1 43 18 43 1 44 19 20 2 45 19 21 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 53 23 24 2 54 23 51 1 @MOLECULE ZINC03871562 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0966 1.6127 -0.1048 C.3 1 <0> -0.1402 2 C2 -0.0407 0.0837 -0.1000 C.3 1 <0> -0.0354 3 C3 0.6169 -0.4285 -1.3764 C.3 1 <0> -0.1061 4 C4 2.0782 0.0238 -1.4374 C.3 1 <0> -0.1696 5 C5 2.7894 -0.4020 -0.1782 C.2 1 <0> 0.3875 6 O1 3.9912 -0.5736 -0.1906 O.2 1 <0> -0.4648 7 C6 2.0369 -0.6058 1.0568 C.2 1 <0> -0.2410 8 C7 0.7273 -0.3914 1.1097 C.2 1 <0> -0.0148 9 C8 -0.0327 -0.6260 2.3946 C.3 1 <0> -0.0970 10 C9 -1.0754 -1.7213 2.1677 C.3 1 <0> -0.1083 11 C10 -1.4122 -1.8377 0.6875 C.3 1 <0> -0.0675 12 H1 -0.5616 -2.3786 0.2205 H 1 <0> 0.0666 13 C11 -1.4723 -0.4702 0.0194 C.3 1 <0> -0.0670 14 H2 -2.0103 0.2304 0.6683 H 1 <0> 0.0829 15 C12 -2.1345 -0.5145 -1.3467 C.3 1 <0> -0.1113 16 C13 -3.5370 -1.1257 -1.3348 C.3 1 <0> -0.1002 17 C14 -3.8437 -1.7831 -0.0137 C.3 1 <0> -0.1123 18 C15 -2.6451 -2.6496 0.4274 C.3 1 <0> -0.0708 19 H3 -2.4248 -3.3857 -0.3757 H 1 <0> 0.0751 20 C16 -3.2437 -3.4184 1.6154 C.3 1 <0> -0.1127 21 C17 -4.6799 -3.7413 1.1167 C.3 1 <0> -0.1859 22 C18 -4.9411 -2.8333 -0.0789 C.2 1 <0> 0.3733 23 O2 -5.8123 -2.9146 -0.9003 O.2 1 <0> -0.4328 24 C19 -4.2623 -0.7615 1.0399 C.3 1 <0> -0.1417 25 H4 0.9166 2.0132 -0.1388 H 1 <0> 0.0594 26 H5 -0.6515 1.9532 -0.9790 H 1 <0> 0.0673 27 H6 -0.5947 1.9608 0.8001 H 1 <0> 0.0617 28 H7 0.5729 -1.5185 -1.4031 H 1 <0> 0.0726 29 H8 0.0868 -0.0307 -2.2464 H 1 <0> 0.0833 30 H9 2.5622 -0.4520 -2.2971 H 1 <0> 0.0940 31 H10 2.1406 1.1027 -1.5556 H 1 <0> 0.1031 32 H11 2.5562 -0.9359 1.9451 H 1 <0> 0.1300 33 H12 0.6610 -0.9455 3.1724 H 1 <0> 0.0775 34 H13 -0.5299 0.2920 2.7006 H 1 <0> 0.0837 35 H14 -0.6772 -2.6703 2.5223 H 1 <0> 0.0705 36 H15 -1.9727 -1.4708 2.7288 H 1 <0> 0.0731 37 H16 -2.1975 0.5032 -1.7534 H 1 <0> 0.0670 38 H17 -1.5080 -1.0991 -2.0343 H 1 <0> 0.0664 39 H18 -4.2788 -0.3401 -1.5339 H 1 <0> 0.0663 40 H19 -3.6186 -1.8674 -2.1415 H 1 <0> 0.0646 41 H20 -2.6881 -4.3424 1.7909 H 1 <0> 0.0752 42 H21 -3.2714 -2.8164 2.5184 H 1 <0> 0.0830 43 H22 -4.7411 -4.7860 0.8135 H 1 <0> 0.0934 44 H23 -5.4024 -3.5381 1.9065 H 1 <0> 0.1008 45 H24 -5.0790 -0.1529 0.6517 H 1 <0> 0.0609 46 H25 -4.5924 -1.2815 1.9392 H 1 <0> 0.0622 47 H26 -3.4145 -0.1204 1.2814 H 1 <0> 0.0779 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 32 1 18 8 9 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 17 1 34 16 39 1 35 16 40 1 36 17 22 1 37 17 18 1 38 17 24 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 43 1 46 21 44 1 47 22 23 2 48 24 45 1 49 24 46 1 50 24 47 1 @MOLECULE ZINC12494450 29 28 0 0 0 SMALL USER_CHARGES (2S)-2-acetamido-5-ureido-pentanoic acid @ATOM 1 C1 -1.4636 5.2267 4.5879 C.3 1 <0> -0.1672 2 C2 -1.5501 3.7239 4.5172 C.2 1 <0> 0.5096 3 O1 -2.4561 3.1417 5.0751 O.2 1 <0> -0.5549 4 N1 -0.6208 3.0268 3.8339 N.am 1 <0> -0.7016 5 C3 -0.7050 1.5658 3.7651 C.3 1 <0> 0.1012 6 H1 -1.7516 1.2634 3.7299 H 1 <0> 0.0886 7 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1048 8 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1280 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1349 10 N2 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.7433 11 C7 -0.2681 1.2584 -2.4090 C.2 1 <0> 0.7020 12 O2 0.7287 0.5735 -2.5338 O.2 1 <0> -0.5956 13 N3 -0.9200 1.7049 -3.5009 N.am 1 <0> -0.8711 14 C8 -0.0499 0.9670 4.9831 C.2 1 <0> 0.4574 15 O3 0.4373 1.6868 5.8224 O.co2 1 <0> -0.6297 16 H2 -2.0139 5.6620 3.7538 H 1 <0> 0.0838 17 H3 -1.8952 5.5717 5.5275 H 1 <0> 0.0867 18 H4 -0.4190 5.5335 4.5337 H 1 <0> 0.0756 19 H5 0.1037 3.4924 3.3876 H 1 <0> 0.3916 20 H6 0.0259 -0.0175 2.5003 H 1 <0> 0.0908 21 H7 1.0337 1.4497 2.4986 H 1 <0> 0.0651 22 H8 -0.7436 2.6691 1.2728 H 1 <0> 0.0658 23 H9 -1.7514 1.2020 1.2746 H 1 <0> 0.0686 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0696 25 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0674 26 H12 -1.5165 2.1175 -1.0793 H 1 <0> 0.3957 27 H13 -1.7153 2.2513 -3.4014 H 1 <0> 0.3955 28 H14 -0.5939 1.4798 -4.3863 H 1 <0> 0.4127 29 O4 -0.0076 -0.3659 5.1355 O.co2 1 <0> -0.7664 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 6 1 10 5 7 1 11 5 14 1 12 7 8 1 13 7 20 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 10 1 19 9 24 1 20 9 25 1 21 10 11 am 22 10 26 1 23 11 12 2 24 11 13 am 25 13 27 1 26 13 28 1 27 14 15 2 28 14 29 1 @MOLECULE ZINC05999104 26 26 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-propanoic acid @ATOM 1 C1 -2.3605 5.2398 0.0499 C.3 1 <0> 0.0248 2 O1 -2.4214 3.8121 0.0433 O.3 1 <0> -0.3125 3 C2 -1.2371 3.1437 0.0293 C.ar 1 <0> 0.1013 4 C3 -0.0431 3.8467 0.0222 C.ar 1 <0> -0.1805 5 C4 1.1599 3.1657 0.0080 C.ar 1 <0> -0.0274 6 C5 1.1751 1.7833 0.0004 C.ar 1 <0> -0.1402 7 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1054 8 C7 -1.2218 1.7523 0.0173 C.ar 1 <0> 0.0556 9 O2 -2.3911 1.0579 0.0196 O.3 1 <0> -0.4881 10 C8 2.4575 3.9319 0.0002 C.3 1 <0> -0.1010 11 C9 2.8835 4.1989 -1.4449 C.3 1 <0> 0.0710 12 H1 2.9323 3.2560 -1.9894 H 1 <0> 0.0996 13 C10 4.2397 4.8559 -1.4556 C.2 1 <0> 0.4386 14 O3 4.3603 5.9860 -1.8658 O.co2 1 <0> -0.6304 15 O4 1.9313 5.0616 -2.0704 O.3 1 <0> -0.5556 16 H2 -3.3717 5.6465 0.0610 H 1 <0> 0.0971 17 H3 -1.8237 5.5764 0.9368 H 1 <0> 0.0539 18 H4 -1.8397 5.5854 -0.8430 H 1 <0> 0.0590 19 H5 -0.0522 4.9266 0.0273 H 1 <0> 0.1307 20 H6 2.1169 1.2548 -0.0110 H 1 <0> 0.1307 21 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1326 22 H8 -2.7250 0.8525 0.9036 H 1 <0> 0.3790 23 H9 2.3226 4.8802 0.5204 H 1 <0> 0.0699 24 H10 3.2275 3.3475 0.5039 H 1 <0> 0.0932 25 H11 1.8355 5.9210 -1.6378 H 1 <0> 0.3673 26 O5 5.3136 4.1857 -1.0093 O.co2 1 <0> -0.7630 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 21 1 16 8 9 1 17 9 22 1 18 10 11 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 13 26 1 26 15 25 1 @MOLECULE ZINC18847072 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0175 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2031 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2237 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2019 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0359 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1637 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5488 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5600 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6788 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0745 11 H1 -3.2399 -2.3261 0.6112 H 1 <0> 0.0770 12 C9 -2.2637 -4.2464 0.6114 C.3 1 <0> -0.0822 13 C10 -1.8670 -4.1047 2.0823 C.3 1 <0> -0.1768 14 C11 -1.6321 -5.4710 2.6731 C.2 1 <0> 0.4910 15 O2 -1.7693 -6.4659 1.9818 O.co2 1 <0> -0.6980 16 O3 -1.3049 -5.5815 3.8424 O.co2 1 <0> -0.7200 17 C12 -3.0110 -3.0030 -1.3996 C.2 1 <0> 0.4982 18 O4 -2.2242 -3.0459 -2.3300 O.co2 1 <0> -0.6993 19 O5 -4.2095 -3.0763 -1.6111 O.co2 1 <0> -0.7025 20 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.7419 21 C13 4.8542 1.4162 -0.0371 C.3 1 <0> 0.1858 22 C14 5.9850 2.4124 -0.0431 C.ar 1 <0> 0.0322 23 C15 6.5885 2.7791 1.1594 C.ar 1 <0> 0.1583 24 N3 7.5780 3.6467 1.1795 N.ar 1 <0> -0.4424 25 C16 8.0084 4.1816 0.0342 C.ar 1 <0> 0.3750 26 C17 7.3916 3.8053 -1.1850 C.ar 1 <0> -0.0917 27 N4 6.3970 2.9236 -1.1837 N.ar 1 <0> -0.3630 28 C18 7.8914 4.4127 -2.4198 C.ar 1 <0> 0.5463 29 N5 8.8911 5.2778 -2.3202 N.ar 1 <0> -0.6313 30 C19 9.4230 5.5849 -1.1413 C.ar 1 <0> 0.6396 31 N6 9.0113 5.0678 -0.0009 N.ar 1 <0> -0.6031 32 N7 10.4628 6.4946 -1.1097 N.pl3 1 <0> -0.8090 33 N8 7.3422 4.0958 -3.6429 N.pl3 1 <0> -0.7892 34 H2 -0.9590 1.9215 0.0260 H 1 <0> 0.1330 35 H3 1.1522 3.1764 0.0078 H 1 <0> 0.1191 36 H4 3.3474 -0.4995 -0.0326 H 1 <0> 0.1238 37 H5 1.2416 -1.7634 -0.0204 H 1 <0> 0.1292 38 H6 -0.3974 -2.5806 -0.0078 H 1 <0> 0.3903 39 H7 -3.1771 -4.8365 0.5367 H 1 <0> 0.0716 40 H8 -1.4631 -4.7456 0.0656 H 1 <0> 0.0597 41 H9 -0.9536 -3.5146 2.1570 H 1 <0> 0.0517 42 H10 -2.6677 -3.6056 2.6281 H 1 <0> 0.0525 43 H11 3.5606 3.0997 -0.0161 H 1 <0> 0.3972 44 H12 4.9299 0.7860 0.8490 H 1 <0> 0.0861 45 H13 4.9126 0.7950 -0.9309 H 1 <0> 0.0832 46 H14 6.2395 2.3463 2.0853 H 1 <0> 0.1852 47 H15 10.7858 6.8907 -1.9341 H 1 <0> 0.4158 48 H16 10.8696 6.7369 -0.2632 H 1 <0> 0.4186 49 H17 6.6114 3.4603 -3.6964 H 1 <0> 0.4285 50 H18 7.6864 4.5083 -4.4505 H 1 <0> 0.4157 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 38 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 39 1 22 12 40 1 23 13 14 1 24 13 41 1 25 13 42 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 43 1 32 21 22 1 33 21 44 1 34 21 45 1 35 22 27 ar 36 22 23 ar 37 23 24 ar 38 23 46 1 39 24 25 ar 40 25 31 ar 41 25 26 ar 42 26 27 ar 43 26 28 ar 44 28 29 ar 45 28 33 1 46 29 30 ar 47 30 31 ar 48 30 32 1 49 32 47 1 50 32 48 1 51 33 49 1 52 33 50 1 @MOLECULE ZINC04218505 20 19 0 0 0 SMALL USER_CHARGES (5R)-5-hydroxyhexanoic acid @ATOM 1 C1 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1835 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0993 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0966 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1516 5 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0955 6 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1584 7 C6 -0.7654 1.5984 -3.7112 C.2 1 <0> 0.4568 8 O1 -1.7560 2.2791 -3.5872 O.co2 1 <0> -0.6405 9 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5617 10 H2 0.9829 1.2737 2.5386 H 1 <0> 0.0554 11 H3 -0.5739 1.3228 3.4001 H 1 <0> 0.0586 12 H4 -0.1264 -0.1157 2.4522 H 1 <0> 0.0636 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0656 14 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0597 15 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0585 16 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0662 17 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0605 18 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.0604 19 H11 0.2576 3.3450 1.3680 H 1 <0> 0.3705 20 O3 -0.3141 1.2870 -4.9364 O.co2 1 <0> -0.7804 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC04218504 20 19 0 0 0 SMALL USER_CHARGES (5S)-5-hydroxyhexanoic acid @ATOM 1 C1 -1.6024 5.5429 2.4845 C.3 1 <0> -0.1843 2 C2 -1.4714 4.0194 2.5363 C.3 1 <0> 0.0987 3 H1 -2.4635 3.5710 2.5893 H 1 <0> 0.0536 4 C3 -0.7552 3.5260 1.2775 C.3 1 <0> -0.1145 5 C4 -0.7345 1.9962 1.2691 C.3 1 <0> -0.0956 6 C5 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1586 7 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4575 8 O1 -0.5042 -0.6201 0.9098 O.co2 1 <0> -0.6415 9 O2 -0.7172 3.6452 3.6910 O.3 1 <0> -0.5616 10 H2 -0.6103 5.9914 2.4315 H 1 <0> 0.0612 11 H3 -2.1777 5.8284 1.6037 H 1 <0> 0.0637 12 H4 -2.1126 5.8945 3.3813 H 1 <0> 0.0527 13 H5 0.2673 3.9033 1.2698 H 1 <0> 0.0645 14 H6 -1.2824 3.8871 0.3945 H 1 <0> 0.0695 15 H7 -1.7571 1.6189 1.2768 H 1 <0> 0.0563 16 H8 -0.2073 1.6351 2.1522 H 1 <0> 0.0674 17 H9 1.0042 1.8801 0.0026 H 1 <0> 0.0617 18 H10 -0.5455 1.8639 -0.8728 H 1 <0> 0.0605 19 H11 -1.1131 3.9262 4.5273 H 1 <0> 0.3693 20 O3 0.5827 -0.6618 -1.0138 O.co2 1 <0> -0.7807 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC12494460 29 28 0 0 0 SMALL USER_CHARGES (2R)-2-acetamido-5-ureido-pentanoic acid @ATOM 1 C1 -4.4172 0.9750 2.0947 C.3 1 <0> -0.1693 2 C2 -3.0456 1.5949 2.0214 C.2 1 <0> 0.5096 3 O1 -2.8267 2.6503 2.5774 O.2 1 <0> -0.5543 4 N1 -2.0622 0.9766 1.3380 N.am 1 <0> -0.7024 5 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1015 6 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0886 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1048 8 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1279 9 C6 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1349 10 N2 -0.7451 1.5845 -3.6772 N.am 1 <0> -0.7433 11 C7 -0.2920 1.2718 -4.9074 C.2 1 <0> 0.7019 12 O2 0.7049 0.5869 -5.0321 O.2 1 <0> -0.5956 13 N3 -0.9438 1.7183 -5.9993 N.am 1 <0> -0.8710 14 C8 0.0665 1.1846 2.4845 C.2 1 <0> 0.4573 15 O3 -0.4296 0.4729 3.3255 O.co2 1 <0> -0.6299 16 H2 -4.3477 -0.0066 2.5635 H 1 <0> 0.0845 17 H3 -5.0738 1.6140 2.6852 H 1 <0> 0.0848 18 H4 -4.8223 0.8690 1.0883 H 1 <0> 0.0789 19 H5 -2.2373 0.1325 0.8933 H 1 <0> 0.3916 20 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0651 21 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0908 22 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0658 23 H9 -0.7675 2.6825 -1.2255 H 1 <0> 0.0687 24 H10 0.9860 1.4765 -2.4981 H 1 <0> 0.0696 25 H11 -0.0218 0.0093 -2.4963 H 1 <0> 0.0674 26 H12 -1.5404 2.1309 -3.5777 H 1 <0> 0.3957 27 H13 -1.7391 2.2647 -5.8997 H 1 <0> 0.3955 28 H14 -0.6177 1.4932 -6.8846 H 1 <0> 0.4127 29 O4 1.3260 1.6237 2.6348 O.co2 1 <0> -0.7664 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 6 1 10 5 7 1 11 5 14 1 12 7 8 1 13 7 20 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 10 1 19 9 24 1 20 9 25 1 21 10 11 am 22 10 26 1 23 11 12 2 24 11 13 am 25 13 27 1 26 13 28 1 27 14 15 2 28 14 29 1 @MOLECULE ZINC00403077 20 20 0 0 0 SMALL USER_CHARGES 1-methylpyrrolidine-2-carboxylic acid @ATOM 1 C1 3.6078 0.8152 0.1802 C.3 1 <0> -0.0273 2 C2 1.4663 1.9598 -0.0014 C.3 1 <0> -0.0060 3 C3 -0.0188 1.5384 0.0105 C.3 1 <0> -0.1469 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1259 5 C5 1.4981 -0.3849 -0.0143 C.3 1 <0> -0.0223 6 H1 1.8351 -0.5582 -1.0363 H 1 <0> 0.1362 7 C6 1.7382 -1.6086 0.8318 C.2 1 <0> 0.4619 8 O1 2.1733 -1.4920 1.9529 O.co2 1 <0> -0.6166 9 H2 3.6875 0.8634 -0.9058 H 1 <0> 0.1094 10 H3 4.0910 1.6882 0.6190 H 1 <0> 0.1161 11 H4 4.0964 -0.0900 0.5406 H 1 <0> 0.1220 12 H5 1.7983 2.1534 -1.0214 H 1 <0> 0.1244 13 H6 1.6163 2.8412 0.6219 H 1 <0> 0.1289 14 H7 -0.5264 1.9150 -0.8776 H 1 <0> 0.1037 15 H8 -0.5093 1.9054 0.9121 H 1 <0> 0.0939 16 H9 -0.4781 -0.3941 0.8994 H 1 <0> 0.0942 17 H10 -0.4952 -0.3845 -0.8902 H 1 <0> 0.1052 18 N1 2.1579 0.7895 0.5513 N.4 1 <0> -0.3805 19 H11 2.0719 0.7811 1.5745 H 1 <0> 0.4327 20 O2 1.4687 -2.8281 0.3399 O.co2 1 <0> -0.7031 @BOND 1 1 9 1 2 1 10 1 3 1 11 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 13 1 8 2 18 1 9 3 4 1 10 3 14 1 11 3 15 1 12 4 5 1 13 4 16 1 14 4 17 1 15 5 6 1 16 5 7 1 17 5 18 1 18 7 8 2 19 7 20 1 20 18 19 1 @MOLECULE ZINC00901561 16 15 0 0 0 SMALL USER_CHARGES 2-methylenepentanedioic acid @ATOM 1 C1 -4.4292 1.9089 -1.1147 C.2 1 <0> -0.2014 2 C2 -3.7940 1.6655 0.0291 C.2 1 <0> -0.1333 3 C3 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0514 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1429 5 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4664 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6465 7 C6 -4.3751 2.1141 1.3021 C.2 1 <0> 0.4845 8 O2 -5.4357 2.7074 1.3104 O.co2 1 <0> -0.6525 9 H1 -5.3717 2.4361 -1.1074 H 1 <0> 0.0953 10 H2 -4.0022 1.5792 -2.0503 H 1 <0> 0.0839 11 H3 -2.4168 0.3088 -0.8748 H 1 <0> 0.0485 12 H4 -2.4084 0.2992 0.9051 H 1 <0> 0.0728 13 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0709 14 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0529 15 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7920 16 O4 -3.7317 1.8675 2.4607 O.co2 1 <0> -0.7550 @BOND 1 1 2 2 2 1 9 1 3 1 10 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 11 1 8 3 12 1 9 4 5 1 10 4 13 1 11 4 14 1 12 5 6 2 13 5 15 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC01648204 14 14 0 0 0 SMALL USER_CHARGES 1,4-dioxane @ATOM 1 C1 -0.0187 1.5272 0.0104 C.3 1 <0> 0.0223 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0222 3 O1 0.7881 -0.4689 1.1034 O.3 1 <0> -0.3806 4 C3 2.1331 0.0188 1.0932 C.3 1 <0> 0.0223 5 C4 2.1124 1.5501 1.1016 C.3 1 <0> 0.0223 6 O2 1.3263 2.0149 0.0002 O.3 1 <0> -0.3807 7 H1 -0.5442 1.8893 -0.8732 H 1 <0> 0.1062 8 H2 -0.5272 1.8797 0.9078 H 1 <0> 0.0619 9 H3 -1.0158 -0.3827 0.0954 H 1 <0> 0.1061 10 H4 0.4379 -0.3573 -0.9325 H 1 <0> 0.0620 11 H5 2.6587 -0.3432 1.9769 H 1 <0> 0.1062 12 H6 2.6417 -0.3337 0.1958 H 1 <0> 0.0620 13 H7 1.6755 1.9034 2.0357 H 1 <0> 0.0619 14 H8 3.1303 1.9287 1.0094 H 1 <0> 0.1062 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 6 1 13 5 13 1 14 5 14 1 @MOLECULE ZINC01628334 24 26 0 0 0 SMALL USER_CHARGES 9H-fluoren-2-ol @ATOM 1 C1 -1.2404 3.1327 0.0300 C.ar 1 <0> -0.1117 2 C2 -1.2160 1.7495 0.0173 C.ar 1 <0> -0.1197 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0954 4 C4 1.1868 1.7908 0.0003 C.ar 1 <0> -0.0585 5 C5 1.1518 3.1825 0.0082 C.ar 1 <0> -0.0913 6 C6 -0.0560 3.8477 0.0229 C.ar 1 <0> -0.1015 7 C7 2.5787 3.6733 -0.0028 C.3 1 <0> -0.0442 8 C8 3.4446 2.4374 -0.0178 C.ar 1 <0> -0.0743 9 C9 2.5978 1.3319 -0.0156 C.ar 1 <0> -0.0671 10 C10 3.1459 0.0472 -0.0287 C.ar 1 <0> -0.0783 11 C11 4.5137 -0.1191 -0.0436 C.ar 1 <0> -0.1445 12 C12 5.3520 0.9878 -0.0456 C.ar 1 <0> 0.1131 13 C13 4.8119 2.2670 -0.0322 C.ar 1 <0> -0.1279 14 O1 6.7001 0.8194 -0.0605 O.3 1 <0> -0.4965 15 H1 -2.1856 3.6552 0.0415 H 1 <0> 0.1283 16 H2 -2.1428 1.1951 0.0187 H 1 <0> 0.1274 17 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1231 18 H4 -0.0774 4.9275 0.0286 H 1 <0> 0.1261 19 H5 2.7630 4.2715 -0.8952 H 1 <0> 0.1026 20 H6 2.7801 4.2618 0.8923 H 1 <0> 0.1029 21 H7 2.4972 -0.8163 -0.0268 H 1 <0> 0.1283 22 H8 4.9351 -1.1135 -0.0533 H 1 <0> 0.1339 23 H9 5.4634 3.1283 -0.0341 H 1 <0> 0.1323 24 H10 7.0813 0.7759 -0.9482 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 22 1 23 12 13 ar 24 12 14 1 25 13 23 1 26 14 24 1 @MOLECULE ZINC00901555 14 13 0 0 0 SMALL USER_CHARGES (2R)-2,3-bis-sulfanylpropan-1-ol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0772 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.0238 3 H1 2.1315 3.5412 0.0903 H 1 <0> 0.1404 4 C3 0.2852 3.5101 1.1999 C.3 1 <0> -0.0704 5 S1 0.1175 5.3163 1.2112 S.3 1 <0> -0.2158 6 S2 0.3545 3.6287 -1.5319 S.3 1 <0> -0.2102 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5798 8 H2 1.8401 1.2428 0.8812 H 1 <0> 0.0636 9 H3 1.8231 1.2523 -0.8987 H 1 <0> 0.0722 10 H4 -0.7014 3.0541 1.1173 H 1 <0> 0.0903 11 H5 0.7601 3.1835 2.1250 H 1 <0> 0.0934 12 H6 -0.6477 5.5653 2.2889 H 1 <0> 0.0771 13 H7 -0.8391 3.0088 -1.5214 H 1 <0> 0.0961 14 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3897 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 7 14 1 @MOLECULE ZINC03871494 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0770 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1083 4 C4 0.0234 -2.0792 -1.2096 C.ar 1 <0> 0.1382 5 C5 0.0353 -2.7782 -0.0153 C.ar 1 <0> -0.1495 6 C6 0.0347 -2.0906 1.1864 C.ar 1 <0> -0.0775 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0701 8 O1 0.0266 -0.0338 2.3812 O.3 1 <0> -0.4893 9 C8 0.0517 -2.8521 2.4867 C.3 1 <0> -0.1101 10 C9 0.0431 -4.2857 0.0126 C.3 1 <0> -0.0759 11 C10 0.4796 -4.8247 -1.3519 C.3 1 <0> -0.1483 12 C11 -0.3249 -4.0977 -2.4370 C.3 1 <0> 0.1179 13 O2 0.0315 -2.7149 -2.4113 O.3 1 <0> -0.2987 14 C12 -1.8215 -4.2494 -2.1576 C.3 1 <0> -0.1771 15 C13 0.0067 -4.6900 -3.8082 C.3 1 <0> -0.1038 16 C14 -0.7980 -3.9616 -4.8865 C.3 1 <0> -0.1200 17 C15 -0.4664 -4.5539 -6.2577 C.3 1 <0> -0.1149 18 C16 -1.2712 -3.8255 -7.3360 C.3 1 <0> -0.0912 19 H1 -1.0828 -2.7540 -7.2683 H 1 <0> 0.0686 20 C17 -2.7628 -4.0952 -7.1286 C.3 1 <0> -0.1499 21 C18 -0.8486 -4.3314 -8.7167 C.3 1 <0> -0.1150 22 C19 -1.5614 -3.5172 -9.7983 C.3 1 <0> -0.1218 23 C20 -1.1388 -4.0230 -11.1791 C.3 1 <0> -0.1151 24 C21 -1.8515 -3.2088 -12.2607 C.3 1 <0> -0.0919 25 H2 -2.9281 -3.2476 -12.0944 H 1 <0> 0.0676 26 C22 -1.3781 -1.7552 -12.1998 C.3 1 <0> -0.1502 27 C23 -1.5267 -3.7938 -13.6366 C.3 1 <0> -0.1152 28 C24 -2.3362 -3.0593 -14.7071 C.3 1 <0> -0.1225 29 C25 -2.0113 -3.6444 -16.0830 C.3 1 <0> -0.1155 30 C26 -2.8208 -2.9099 -17.1536 C.3 1 <0> -0.0984 31 C27 -2.4050 -3.4085 -18.5390 C.3 1 <0> -0.1490 32 C28 -4.3116 -3.1801 -16.9406 C.3 1 <0> -0.1496 33 C29 -0.0098 0.0742 -2.4958 C.3 1 <0> -0.1060 34 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0739 35 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0712 36 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0678 37 H6 -0.8557 0.1493 2.7322 H 1 <0> 0.3816 38 H7 1.0833 -3.0237 2.7939 H 1 <0> 0.0731 39 H8 -0.4642 -2.2739 3.2533 H 1 <0> 0.0684 40 H9 -0.4518 -3.8097 2.3536 H 1 <0> 0.0665 41 H10 0.7383 -4.6307 0.7781 H 1 <0> 0.0817 42 H11 -0.9583 -4.6494 0.2427 H 1 <0> 0.0792 43 H12 1.5438 -4.6388 -1.4970 H 1 <0> 0.0767 44 H13 0.2827 -5.8955 -1.4040 H 1 <0> 0.0840 45 H14 -2.0550 -3.8177 -1.1844 H 1 <0> 0.0632 46 H15 -2.3897 -3.7317 -2.9304 H 1 <0> 0.0697 47 H16 -2.0860 -5.3068 -2.1590 H 1 <0> 0.0714 48 H17 1.0718 -4.5713 -4.0073 H 1 <0> 0.0721 49 H18 -0.2488 -5.7496 -3.8177 H 1 <0> 0.0811 50 H19 -1.8631 -4.0803 -4.6874 H 1 <0> 0.0672 51 H20 -0.5425 -2.9020 -4.8770 H 1 <0> 0.0692 52 H21 0.5986 -4.4352 -6.4568 H 1 <0> 0.0608 53 H22 -0.7219 -5.6135 -6.2672 H 1 <0> 0.0602 54 H23 -3.3362 -3.5763 -7.8968 H 1 <0> 0.0550 55 H24 -2.9512 -5.1667 -7.1963 H 1 <0> 0.0524 56 H25 -3.0639 -3.7348 -6.1449 H 1 <0> 0.0544 57 H26 0.2298 -4.2204 -8.8299 H 1 <0> 0.0598 58 H27 -1.1181 -5.3828 -8.8166 H 1 <0> 0.0598 59 H28 -2.6398 -3.6281 -9.6851 H 1 <0> 0.0624 60 H29 -1.2918 -2.4657 -9.6984 H 1 <0> 0.0628 61 H30 -0.0603 -3.9121 -11.2923 H 1 <0> 0.0601 62 H31 -1.4083 -5.0744 -11.2789 H 1 <0> 0.0595 63 H32 -1.6095 -1.3384 -11.2196 H 1 <0> 0.0551 64 H33 -0.3015 -1.7164 -12.3661 H 1 <0> 0.0526 65 H34 -1.8859 -1.1751 -12.9704 H 1 <0> 0.0548 66 H35 -0.4625 -3.6745 -13.8401 H 1 <0> 0.0602 67 H36 -1.7827 -4.8532 -13.6506 H 1 <0> 0.0597 68 H37 -3.4003 -3.1787 -14.5036 H 1 <0> 0.0627 69 H38 -2.0802 -1.9999 -14.6931 H 1 <0> 0.0629 70 H39 -0.9472 -3.5250 -16.2866 H 1 <0> 0.0601 71 H40 -2.2673 -4.7038 -16.0970 H 1 <0> 0.0604 72 H41 -2.6317 -1.8388 -17.0810 H 1 <0> 0.0678 73 H42 -2.5941 -4.4795 -18.6116 H 1 <0> 0.0536 74 H43 -2.9817 -2.8852 -19.3017 H 1 <0> 0.0536 75 H44 -1.3429 -3.2159 -18.6907 H 1 <0> 0.0534 76 H45 -4.6079 -2.8249 -15.9536 H 1 <0> 0.0563 77 H46 -4.8884 -2.6568 -17.7033 H 1 <0> 0.0522 78 H47 -4.5007 -4.2511 -17.0131 H 1 <0> 0.0532 79 H48 1.0140 0.2714 -2.8136 H 1 <0> 0.0682 80 H49 -0.5192 -0.5162 -3.2574 H 1 <0> 0.0702 81 H50 -0.5354 1.0188 -2.3565 H 1 <0> 0.0679 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 11 43 1 25 11 44 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 45 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 17 1 36 16 50 1 37 16 51 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 22 1 48 21 57 1 49 21 58 1 50 22 23 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 23 62 1 56 24 25 1 57 24 26 1 58 24 27 1 59 26 63 1 60 26 64 1 61 26 65 1 62 27 28 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 30 1 69 29 70 1 70 29 71 1 71 30 31 1 72 30 32 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 33 80 1 82 33 81 1 @MOLECULE ZINC03871493 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0770 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1084 4 C4 0.0259 -2.0791 -1.2097 C.ar 1 <0> 0.1386 5 C5 0.0449 -2.7781 -0.0153 C.ar 1 <0> -0.1496 6 C6 0.0389 -2.0905 1.1864 C.ar 1 <0> -0.0777 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0702 8 O1 0.0225 -0.0339 2.3812 O.3 1 <0> -0.4896 9 C8 0.0545 -2.8521 2.4867 C.3 1 <0> -0.1113 10 C9 0.0784 -4.2852 0.0124 C.3 1 <0> -0.0772 11 C10 -0.3568 -4.8361 -1.3477 C.3 1 <0> -0.1484 12 C11 0.4167 -4.0876 -2.4407 C.3 1 <0> 0.1187 13 O2 0.0230 -2.7150 -2.4113 O.3 1 <0> -0.3000 14 C12 1.9196 -4.1985 -2.1763 C.3 1 <0> -0.1780 15 C13 0.0877 -4.6889 -3.8086 C.3 1 <0> -0.1038 16 C14 0.9538 -4.0233 -4.8799 C.3 1 <0> -0.1214 17 C15 0.6248 -4.6246 -6.2478 C.3 1 <0> -0.1149 18 C16 1.4909 -3.9590 -7.3191 C.3 1 <0> -0.0909 19 H1 2.5420 -4.0509 -7.0454 H 1 <0> 0.0675 20 C17 1.1198 -2.4787 -7.4278 C.3 1 <0> -0.1502 21 C18 1.2528 -4.6447 -8.6660 C.3 1 <0> -0.1149 22 C19 2.2082 -4.0635 -9.7102 C.3 1 <0> -0.1219 23 C20 1.9701 -4.7492 -11.0570 C.3 1 <0> -0.1150 24 C21 2.9255 -4.1680 -12.1012 C.3 1 <0> -0.0921 25 H2 2.8082 -3.0849 -12.1381 H 1 <0> 0.0677 26 C22 4.3671 -4.5121 -11.7210 C.3 1 <0> -0.1501 27 C23 2.6042 -4.7629 -13.4737 C.3 1 <0> -0.1152 28 C24 3.4747 -4.0908 -14.5373 C.3 1 <0> -0.1225 29 C25 3.1534 -4.6857 -15.9098 C.3 1 <0> -0.1155 30 C26 4.0239 -4.0137 -16.9735 C.3 1 <0> -0.0984 31 C27 3.7935 -4.6930 -18.3249 C.3 1 <0> -0.1490 32 C28 3.6513 -2.5333 -17.0767 C.3 1 <0> -0.1497 33 C29 -0.0125 0.0741 -2.4958 C.3 1 <0> -0.1060 34 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0737 35 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0713 36 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0679 37 H6 -0.8609 0.1466 2.7307 H 1 <0> 0.3820 38 H7 1.0859 -3.0205 2.7967 H 1 <0> 0.0729 39 H8 -0.4653 -2.2755 3.2518 H 1 <0> 0.0681 40 H9 -0.4456 -3.8112 2.3521 H 1 <0> 0.0682 41 H10 1.0917 -4.6215 0.2325 H 1 <0> 0.0795 42 H11 -0.5994 -4.6489 0.7847 H 1 <0> 0.0832 43 H12 -0.1314 -5.9011 -1.4019 H 1 <0> 0.0840 44 H13 -1.4271 -4.6792 -1.4822 H 1 <0> 0.0765 45 H14 2.2128 -5.2483 -2.1804 H 1 <0> 0.0715 46 H15 2.4658 -3.6656 -2.9547 H 1 <0> 0.0708 47 H16 2.1510 -3.7605 -1.2053 H 1 <0> 0.0631 48 H17 0.2889 -5.7600 -3.7925 H 1 <0> 0.0811 49 H18 -0.9649 -4.5203 -4.0359 H 1 <0> 0.0728 50 H19 0.7526 -2.9521 -4.8960 H 1 <0> 0.0726 51 H20 2.0064 -4.1919 -4.6526 H 1 <0> 0.0645 52 H21 0.8260 -5.6957 -6.2318 H 1 <0> 0.0598 53 H22 -0.4278 -4.4559 -6.4751 H 1 <0> 0.0612 54 H23 1.7368 -2.0045 -8.1911 H 1 <0> 0.0544 55 H24 0.0687 -2.3867 -7.7016 H 1 <0> 0.0526 56 H25 1.2894 -1.9901 -6.4683 H 1 <0> 0.0561 57 H26 1.4320 -5.7151 -8.5654 H 1 <0> 0.0594 58 H27 0.2233 -4.4768 -8.9822 H 1 <0> 0.0601 59 H28 2.0290 -2.9930 -9.8107 H 1 <0> 0.0628 60 H29 3.2378 -4.2313 -9.3940 H 1 <0> 0.0625 61 H30 2.1494 -5.8196 -10.9565 H 1 <0> 0.0599 62 H31 0.9406 -4.5813 -11.3732 H 1 <0> 0.0597 63 H32 4.5960 -4.0883 -10.7432 H 1 <0> 0.0550 64 H33 4.4844 -5.5951 -11.6841 H 1 <0> 0.0525 65 H34 5.0477 -4.0980 -12.4649 H 1 <0> 0.0548 66 H35 2.8067 -5.8338 -13.4619 H 1 <0> 0.0601 67 H36 1.5525 -4.5945 -13.7054 H 1 <0> 0.0598 68 H37 3.2722 -3.0199 -14.5491 H 1 <0> 0.0628 69 H38 4.5264 -4.2592 -14.3056 H 1 <0> 0.0628 70 H39 3.3559 -5.7567 -15.8981 H 1 <0> 0.0600 71 H40 2.1017 -4.5174 -16.1416 H 1 <0> 0.0604 72 H41 5.0737 -4.1056 -16.6950 H 1 <0> 0.0678 73 H42 2.7437 -4.6011 -18.6034 H 1 <0> 0.0536 74 H43 4.4137 -4.2142 -19.0827 H 1 <0> 0.0536 75 H44 4.0589 -5.7476 -18.2514 H 1 <0> 0.0533 76 H45 3.8155 -2.0494 -16.1139 H 1 <0> 0.0563 77 H46 4.2715 -2.0545 -17.8344 H 1 <0> 0.0522 78 H47 2.6015 -2.4414 -17.3552 H 1 <0> 0.0533 79 H48 1.0107 0.2732 -2.8147 H 1 <0> 0.0677 80 H49 -0.5217 -0.5171 -3.2569 H 1 <0> 0.0708 81 H50 -0.5396 1.0179 -2.3559 H 1 <0> 0.0680 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 11 43 1 25 11 44 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 45 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 17 1 36 16 50 1 37 16 51 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 22 1 48 21 57 1 49 21 58 1 50 22 23 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 23 62 1 56 24 25 1 57 24 26 1 58 24 27 1 59 26 63 1 60 26 64 1 61 26 65 1 62 27 28 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 30 1 69 29 70 1 70 29 71 1 71 30 31 1 72 30 32 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 33 80 1 82 33 81 1 @MOLECULE ZINC03871492 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0771 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1083 4 C4 0.0259 -2.0791 -1.2097 C.ar 1 <0> 0.1385 5 C5 0.0449 -2.7781 -0.0153 C.ar 1 <0> -0.1495 6 C6 0.0389 -2.0905 1.1864 C.ar 1 <0> -0.0777 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0703 8 O1 0.0225 -0.0339 2.3812 O.3 1 <0> -0.4896 9 C8 0.0545 -2.8521 2.4867 C.3 1 <0> -0.1113 10 C9 0.0784 -4.2852 0.0124 C.3 1 <0> -0.0772 11 C10 -0.3568 -4.8361 -1.3477 C.3 1 <0> -0.1485 12 C11 0.4167 -4.0876 -2.4407 C.3 1 <0> 0.1187 13 O2 0.0230 -2.7150 -2.4113 O.3 1 <0> -0.3001 14 C12 1.9196 -4.1985 -2.1763 C.3 1 <0> -0.1779 15 C13 0.0877 -4.6889 -3.8086 C.3 1 <0> -0.1038 16 C14 0.9538 -4.0233 -4.8799 C.3 1 <0> -0.1212 17 C15 0.6248 -4.6246 -6.2478 C.3 1 <0> -0.1148 18 C16 1.4909 -3.9590 -7.3191 C.3 1 <0> -0.0914 19 H1 1.3560 -2.8782 -7.2756 H 1 <0> 0.0686 20 C17 2.9616 -4.2998 -7.0703 C.3 1 <0> -0.1499 21 C18 1.0757 -4.4695 -8.7004 C.3 1 <0> -0.1149 22 C19 1.8544 -3.7136 -9.7788 C.3 1 <0> -0.1220 23 C20 1.4392 -4.2242 -11.1601 C.3 1 <0> -0.1150 24 C21 2.2180 -3.4683 -12.2385 C.3 1 <0> -0.0921 25 H2 2.0704 -2.3962 -12.1091 H 1 <0> 0.0678 26 C22 3.7074 -3.7965 -12.1166 C.3 1 <0> -0.1500 27 C23 1.7145 -3.8892 -13.6206 C.3 1 <0> -0.1152 28 C24 2.4043 -3.0445 -14.6937 C.3 1 <0> -0.1225 29 C25 1.9008 -3.4654 -16.0758 C.3 1 <0> -0.1155 30 C26 2.5906 -2.6206 -17.1489 C.3 1 <0> -0.0984 31 C27 2.1821 -3.1239 -18.5348 C.3 1 <0> -0.1490 32 C28 2.1713 -1.1574 -16.9937 C.3 1 <0> -0.1497 33 C29 -0.0125 0.0741 -2.4958 C.3 1 <0> -0.1061 34 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0737 35 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0713 36 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0679 37 H6 -0.8609 0.1466 2.7307 H 1 <0> 0.3820 38 H7 1.0859 -3.0205 2.7967 H 1 <0> 0.0729 39 H8 -0.4653 -2.2755 3.2518 H 1 <0> 0.0681 40 H9 -0.4456 -3.8112 2.3521 H 1 <0> 0.0682 41 H10 1.0917 -4.6215 0.2325 H 1 <0> 0.0795 42 H11 -0.5994 -4.6489 0.7847 H 1 <0> 0.0832 43 H12 -0.1314 -5.9011 -1.4019 H 1 <0> 0.0840 44 H13 -1.4271 -4.6792 -1.4822 H 1 <0> 0.0765 45 H14 2.2128 -5.2483 -2.1804 H 1 <0> 0.0715 46 H15 2.4658 -3.6656 -2.9547 H 1 <0> 0.0706 47 H16 2.1510 -3.7605 -1.2053 H 1 <0> 0.0632 48 H17 0.2889 -5.7600 -3.7925 H 1 <0> 0.0812 49 H18 -0.9649 -4.5203 -4.0359 H 1 <0> 0.0727 50 H19 0.7526 -2.9521 -4.8960 H 1 <0> 0.0686 51 H20 2.0064 -4.1919 -4.6526 H 1 <0> 0.0682 52 H21 0.8260 -5.6957 -6.2318 H 1 <0> 0.0603 53 H22 -0.4278 -4.4559 -6.4751 H 1 <0> 0.0607 54 H23 3.2574 -3.9361 -6.0863 H 1 <0> 0.0545 55 H24 3.0964 -5.3806 -7.1138 H 1 <0> 0.0525 56 H25 3.5786 -3.8256 -7.8336 H 1 <0> 0.0549 57 H26 1.2934 -5.5350 -8.7745 H 1 <0> 0.0600 58 H27 0.0073 -4.3063 -8.8420 H 1 <0> 0.0597 59 H28 1.6367 -2.6482 -9.7047 H 1 <0> 0.0590 60 H29 2.9228 -3.8768 -9.6372 H 1 <0> 0.0663 61 H30 1.6570 -5.2897 -11.2341 H 1 <0> 0.0601 62 H31 0.3709 -4.0610 -11.3017 H 1 <0> 0.0595 63 H32 4.0661 -3.4967 -11.1319 H 1 <0> 0.0548 64 H33 3.8550 -4.8687 -12.2461 H 1 <0> 0.0525 65 H34 4.2622 -3.2580 -12.8849 H 1 <0> 0.0548 66 H35 1.9424 -4.9424 -13.7851 H 1 <0> 0.0601 67 H36 0.6365 -3.7377 -13.6763 H 1 <0> 0.0598 68 H37 2.1764 -1.9913 -14.5292 H 1 <0> 0.0628 69 H38 3.4823 -3.1960 -14.6381 H 1 <0> 0.0628 70 H39 2.1286 -4.5185 -16.2404 H 1 <0> 0.0600 71 H40 0.8228 -3.3139 -16.1315 H 1 <0> 0.0604 72 H41 3.6716 -2.7027 -17.0367 H 1 <0> 0.0678 73 H42 1.1010 -3.0419 -18.6471 H 1 <0> 0.0536 74 H43 2.6735 -2.5221 -19.2993 H 1 <0> 0.0536 75 H44 2.4808 -4.1664 -18.6454 H 1 <0> 0.0533 76 H45 2.4623 -0.7989 -16.0064 H 1 <0> 0.0564 77 H46 2.6627 -0.5556 -17.7582 H 1 <0> 0.0522 78 H47 1.0902 -1.0753 -17.1060 H 1 <0> 0.0533 79 H48 1.0107 0.2732 -2.8147 H 1 <0> 0.0677 80 H49 -0.5217 -0.5171 -3.2569 H 1 <0> 0.0708 81 H50 -0.5396 1.0179 -2.3559 H 1 <0> 0.0680 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 11 43 1 25 11 44 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 45 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 17 1 36 16 50 1 37 16 51 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 22 1 48 21 57 1 49 21 58 1 50 22 23 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 23 62 1 56 24 25 1 57 24 26 1 58 24 27 1 59 26 63 1 60 26 64 1 61 26 65 1 62 27 28 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 30 1 69 29 70 1 70 29 71 1 71 30 31 1 72 30 32 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 33 80 1 82 33 81 1 @MOLECULE ZINC03871486 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0306 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.4026 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> 0.2117 4 H1 -1.8804 -0.2157 -0.8230 H 1 <0> 0.1048 5 C3 -1.1575 -2.1217 -0.1235 C.3 1 <0> 0.0645 6 H2 -0.6158 -2.3585 -1.0392 H 1 <0> 0.0725 7 C4 -0.3859 -2.6656 1.0828 C.3 1 <0> 0.0827 8 H3 0.6216 -2.2496 1.0890 H 1 <0> 0.0852 9 C5 -1.1157 -2.2597 2.3670 C.3 1 <0> 0.0935 10 H4 -0.5442 -2.5952 3.2323 H 1 <0> 0.0703 11 C6 -1.2552 -0.7356 2.4055 C.3 1 <0> 0.1046 12 H5 -0.2650 -0.2805 2.4298 H 1 <0> 0.0843 13 O2 -1.9547 -0.2928 1.2405 O.3 1 <0> -0.3590 14 C7 -2.0358 -0.3261 3.6560 C.3 1 <0> 0.0883 15 O3 -2.0658 1.0993 3.7533 O.3 1 <0> -0.5699 16 O4 -2.4124 -2.8598 2.3893 O.3 1 <0> -0.5333 17 O5 -0.3143 -4.0905 1.0017 O.3 1 <0> -0.5544 18 O6 -2.4558 -2.7169 -0.1693 O.3 1 <0> -0.5198 19 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0892 20 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0445 21 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0564 22 H9 -3.0548 -0.7072 3.5892 H 1 <0> 0.0675 23 H10 -1.5501 -0.7405 4.5394 H 1 <0> 0.0615 24 H11 -2.5456 1.4308 4.5246 H 1 <0> 0.3830 25 H12 -2.3990 -3.8263 2.3626 H 1 <0> 0.3837 26 H13 0.1311 -4.4173 0.2080 H 1 <0> 0.3849 27 H14 -3.0016 -2.4138 -0.9077 H 1 <0> 0.3753 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 18 1 12 7 8 1 13 7 9 1 14 7 17 1 15 9 10 1 16 9 11 1 17 9 16 1 18 11 12 1 19 11 13 1 20 11 14 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 24 1 25 16 25 1 26 17 26 1 27 18 27 1 @MOLECULE ZINC02567943 18 18 0 0 0 SMALL USER_CHARGES 2-nitro-5-thiocyanato-benzoic acid @ATOM 1 C1 2.6661 1.0964 -0.2942 C.ar 1 <0> -0.1157 2 C2 4.0032 1.3616 -0.0639 C.ar 1 <0> -0.0617 3 C3 4.4173 2.6462 0.2226 C.ar 1 <0> 0.0001 4 C4 3.4852 3.6852 0.2750 C.ar 1 <0> -0.0414 5 C5 2.1368 3.4186 0.0369 C.ar 1 <0> -0.0394 6 C6 1.7311 2.1240 -0.2502 C.ar 1 <0> -0.1173 7 S1 0.0295 1.7805 -0.5520 S.3 1 <0> 0.2134 8 C7 0.1177 -0.0017 -0.8557 C.1 1 <0> 0.1723 9 N1 0.1731 -1.1202 -1.0463 N.1 1 <0> -0.3722 10 C8 3.9259 5.0617 0.5811 C.2 1 <0> 0.4794 11 O1 5.1107 5.3146 0.6697 O.co2 1 <0> -0.5906 12 N2 5.8494 2.9232 0.4750 N.pl3 1 <0> 0.0282 13 O2 6.6925 2.5387 -0.3154 O.2 1 <0> -0.2046 14 O3 6.1845 3.5357 1.4730 O.3 1 <0> -0.0675 15 H1 2.3475 0.0880 -0.5136 H 1 <0> 0.1351 16 H2 4.7255 0.5596 -0.1036 H 1 <0> 0.1461 17 H3 1.4113 4.2177 0.0763 H 1 <0> 0.1641 18 O4 3.0138 6.0364 0.7620 O.co2 1 <0> -0.7283 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 8 9 3 15 10 11 2 16 10 18 1 17 12 13 2 18 12 14 1 @MOLECULE ZINC03871485 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0312 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3677 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> 0.2233 4 H1 -1.8946 -0.1599 0.8065 H 1 <0> 0.0574 5 C3 -1.1608 -2.1089 0.2519 C.3 1 <0> 0.0642 6 H2 -0.7148 -2.2828 1.2312 H 1 <0> 0.0692 7 C4 -2.5499 -2.7524 0.2004 C.3 1 <0> 0.0782 8 H3 -3.1675 -2.3513 1.0039 H 1 <0> 0.0784 9 C5 -3.1976 -2.4353 -1.1510 C.3 1 <0> 0.0909 10 H4 -4.2084 -2.8427 -1.1749 H 1 <0> 0.0735 11 C6 -3.2535 -0.9168 -1.3375 C.3 1 <0> 0.1130 12 H5 -3.8786 -0.4778 -0.5599 H 1 <0> 0.0788 13 O2 -1.9330 -0.3781 -1.2478 O.3 1 <0> -0.3700 14 C7 -3.8448 -0.5929 -2.7109 C.3 1 <0> 0.0890 15 O3 -4.0050 0.8213 -2.8390 O.3 1 <0> -0.5700 16 O4 -2.4227 -3.0184 -2.2005 O.3 1 <0> -0.5289 17 O5 -2.4269 -4.1679 0.3531 O.3 1 <0> -0.5482 18 O6 -0.3299 -2.6818 -0.7598 O.3 1 <0> -0.5236 19 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0919 20 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0567 21 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0434 22 H9 -3.1736 -0.9545 -3.4899 H 1 <0> 0.0696 23 H10 -4.8150 -1.0791 -2.8127 H 1 <0> 0.0638 24 H11 -4.3762 1.0999 -3.6874 H 1 <0> 0.3840 25 H12 -2.3419 -3.9802 -2.1420 H 1 <0> 0.3846 26 H13 -2.0180 -4.4396 1.1862 H 1 <0> 0.3864 27 H14 0.5651 -2.3166 -0.7872 H 1 <0> 0.3813 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 18 1 12 7 8 1 13 7 9 1 14 7 17 1 15 9 10 1 16 9 11 1 17 9 16 1 18 11 12 1 19 11 13 1 20 11 14 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 24 1 25 16 25 1 26 17 26 1 27 18 27 1 @MOLECULE ZINC00403027 19 18 0 0 0 SMALL USER_CHARGES 2-methyl-2-methylamino-propanoic acid @ATOM 1 C1 2.0487 1.1579 -1.3074 C.3 1 <0> -0.1530 2 C2 1.3525 1.5499 -0.0025 C.3 1 <0> 0.0068 3 C3 1.2932 3.0749 0.1057 C.3 1 <0> -0.1567 4 C4 2.1246 0.9930 1.1657 C.2 1 <0> 0.4546 5 O1 3.3046 0.7586 1.0534 O.co2 1 <0> -0.5782 6 C5 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0495 7 H1 1.4902 1.5607 -2.1523 H 1 <0> 0.0668 8 H2 3.0608 1.5623 -1.3149 H 1 <0> 0.1029 9 H3 2.0909 0.0715 -1.3845 H 1 <0> 0.0725 10 H4 0.7972 3.3541 1.0353 H 1 <0> 0.0791 11 H5 2.3053 3.4793 0.0982 H 1 <0> 0.0969 12 H6 0.7347 3.4777 -0.7393 H 1 <0> 0.0714 13 H7 -0.8526 2.6132 -1.0504 H 1 <0> 0.1174 14 H8 -0.3144 1.2475 -2.0571 H 1 <0> 0.1168 15 H9 -1.8010 1.1074 -1.0883 H 1 <0> 0.1165 16 O2 1.5015 0.7575 2.3310 O.co2 1 <0> -0.7340 17 N1 -0.0153 0.9979 0.0149 N.4 1 <0> -0.4953 18 H10 -0.4755 1.2610 0.8943 H 1 <0> 0.4371 19 H11 0.0315 -0.0254 -0.0540 H 1 <0> 0.4280 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 17 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 16 1 13 6 13 1 14 6 14 1 15 6 15 1 16 6 17 1 17 17 18 1 18 17 19 1 @MOLECULE ZINC12502220 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3827 0.0096 C.ar 1 <0> -0.1079 2 C2 1.1849 2.0936 0.0020 C.ar 1 <0> 0.1088 3 C3 2.3946 1.4219 -0.0136 C.ar 1 <0> -0.1588 4 C4 2.4291 0.0306 -0.0219 C.ar 1 <0> 0.1545 5 C5 1.2319 -0.6950 -0.0139 C.ar 1 <0> -0.0818 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1146 7 C7 -1.2560 -0.7805 0.0093 C.2 1 <0> 0.3639 8 O1 -2.3324 -0.2207 0.0222 O.2 1 <0> -0.4259 9 C8 -1.1683 -2.2732 0.0000 C.2 1 <0> 0.3493 10 O2 -2.1834 -2.9458 0.0052 O.2 1 <0> -0.5215 11 C9 0.0849 -2.8927 -0.0152 C.2 1 <0> -0.4907 12 C10 1.2492 -2.1617 -0.0224 C.2 1 <0> 0.3401 13 O3 2.4354 -2.8084 -0.0380 O.3 1 <0> -0.6306 14 O4 3.6182 -0.6200 -0.0380 O.3 1 <0> -0.4654 15 O5 1.1663 3.4508 0.0094 O.3 1 <0> -0.4941 16 H1 -0.9584 1.9112 0.0260 H 1 <0> 0.1407 17 H2 3.3185 1.9813 -0.0198 H 1 <0> 0.1379 18 H3 0.1397 -3.9713 -0.0218 H 1 <0> 0.1161 19 H4 3.9725 -0.8137 0.8406 H 1 <0> 0.3911 20 H5 1.1693 3.8393 0.8949 H 1 <0> 0.3889 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 12 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 11 1 17 11 12 2 18 11 18 1 19 12 13 1 20 14 19 1 21 15 20 1 @MOLECULE ZINC04097549 52 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0153 1.5196 0.0522 C.3 1 <0> -0.1548 2 C2 -0.0315 0.0059 -0.1705 C.3 1 <0> -0.1248 3 C3 -1.4668 -0.5112 -0.0549 C.3 1 <0> -0.1223 4 C4 -1.4831 -2.0248 -0.2776 C.3 1 <0> -0.1172 5 C5 -2.9184 -2.5419 -0.1620 C.3 1 <0> -0.1095 6 C6 -2.9346 -4.0555 -0.3847 C.3 1 <0> -0.0096 7 H1 -2.0283 -4.5862 -0.0932 H 1 <0> 0.1222 8 C7 -4.2701 -4.7851 -0.2265 C.3 1 <0> -0.0020 9 H2 -4.2504 -5.8006 0.1692 H 1 <0> 0.1233 10 O1 -3.6684 -4.5560 -1.5042 O.3 1 <0> -0.3549 11 C8 -5.4982 -3.9516 0.1449 C.3 1 <0> -0.0876 12 C9 -6.6754 -4.8649 0.3715 C.2 1 <0> -0.1675 13 C10 -7.3670 -4.7791 1.4807 C.2 1 <0> -0.1439 14 C11 -7.0957 -3.6603 2.4532 C.3 1 <0> -0.1039 15 C12 -8.4005 -2.9217 2.7578 C.3 1 <0> -0.1142 16 C13 -8.1251 -1.7858 3.7451 C.3 1 <0> -0.1190 17 C14 -9.4299 -1.0471 4.0496 C.3 1 <0> -0.1194 18 C15 -9.1544 0.0887 5.0370 C.3 1 <0> -0.1203 19 C16 -10.4592 0.8274 5.3415 C.3 1 <0> -0.0937 20 C17 -10.1838 1.9632 6.3289 C.3 1 <0> -0.1838 21 C18 -11.4690 2.6908 6.6288 C.2 1 <0> 0.4870 22 O2 -12.5088 2.3339 6.1018 O.co2 1 <0> -0.6999 23 O3 -11.4689 3.6363 7.3986 O.co2 1 <0> -0.7101 24 H3 1.0072 1.8880 -0.0302 H 1 <0> 0.0527 25 H4 -0.6378 2.0042 -0.7000 H 1 <0> 0.0538 26 H5 -0.4038 1.7449 1.0454 H 1 <0> 0.0550 27 H6 0.3570 -0.2194 -1.1637 H 1 <0> 0.0596 28 H7 0.5909 -0.4787 0.5817 H 1 <0> 0.0606 29 H8 -1.8553 -0.2859 0.9382 H 1 <0> 0.0645 30 H9 -2.0893 -0.0266 -0.8071 H 1 <0> 0.0624 31 H10 -1.0946 -2.2501 -1.2708 H 1 <0> 0.0628 32 H11 -0.8606 -2.5094 0.4745 H 1 <0> 0.0648 33 H12 -3.3069 -2.3166 0.8311 H 1 <0> 0.0821 34 H13 -3.5409 -2.0573 -0.9142 H 1 <0> 0.0746 35 H14 -5.2938 -3.3896 1.0562 H 1 <0> 0.0963 36 H15 -5.7262 -3.2594 -0.6655 H 1 <0> 0.0805 37 H16 -6.9487 -5.5902 -0.3806 H 1 <0> 0.1094 38 H17 -8.1316 -5.5101 1.6982 H 1 <0> 0.1108 39 H18 -6.6874 -4.0722 3.3761 H 1 <0> 0.0707 40 H19 -6.3782 -2.9655 2.0168 H 1 <0> 0.0742 41 H20 -8.8088 -2.5098 1.8348 H 1 <0> 0.0618 42 H21 -9.1180 -3.6165 3.1942 H 1 <0> 0.0621 43 H22 -7.7168 -2.1977 4.6680 H 1 <0> 0.0596 44 H23 -7.4075 -1.0910 3.3087 H 1 <0> 0.0589 45 H24 -9.8381 -0.6353 3.1267 H 1 <0> 0.0597 46 H25 -10.1474 -1.7419 4.4861 H 1 <0> 0.0598 47 H26 -8.7461 -0.3231 5.9599 H 1 <0> 0.0538 48 H27 -8.4369 0.7835 4.6005 H 1 <0> 0.0537 49 H28 -10.8675 1.2392 4.4186 H 1 <0> 0.0570 50 H29 -11.1767 0.1326 5.7780 H 1 <0> 0.0571 51 H30 -9.7755 1.5514 7.2518 H 1 <0> 0.0540 52 H31 -9.4662 2.6581 5.8924 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 35 1 25 11 36 1 26 12 13 2 27 12 37 1 28 13 14 1 29 13 38 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 17 1 37 16 43 1 38 16 44 1 39 17 18 1 40 17 45 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 23 1 @MOLECULE ZINC00901485 19 19 0 0 0 SMALL USER_CHARGES 2-oxo-3-phenyl-propanoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1315 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1201 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1121 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0629 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1114 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1204 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.1220 8 C8 -0.0909 5.8570 -1.3868 C.2 1 <0> 0.3240 9 O1 -0.0890 5.0772 -2.3091 O.2 1 <0> -0.4372 10 C9 -0.1134 7.3238 -1.6511 C.2 1 <0> 0.4297 11 O2 -0.1153 8.1068 -0.7250 O.co2 1 <0> -0.6100 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1168 13 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1185 14 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1196 15 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1200 16 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1185 17 H6 -0.8869 5.6667 0.5120 H 1 <0> 0.0951 18 H7 0.8193 5.7197 0.5385 H 1 <0> 0.1051 19 O3 -0.1316 7.7793 -2.9175 O.co2 1 <0> -0.7198 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 1 18 10 11 2 19 10 19 1 @MOLECULE ZINC18203737 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0810 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1077 3 N1 0.0081 -0.7557 -1.0287 N.2 1 <0> -0.2394 4 N2 0.0286 -2.1118 -0.7172 N.am 1 <0> -0.4136 5 C3 0.0372 -2.3038 0.6186 C.2 1 <0> 0.4954 6 O1 0.0551 -3.3613 1.2124 O.2 1 <0> -0.4793 7 C4 0.0259 -0.9096 1.2157 C.3 1 <0> -0.1750 8 C5 0.0386 -3.1418 -1.6652 C.ar 1 <0> 0.1636 9 C6 0.0529 -4.4677 -1.2520 C.ar 1 <0> -0.1517 10 C7 0.0627 -5.4815 -2.1898 C.ar 1 <0> -0.0934 11 C8 0.0587 -5.1777 -3.5389 C.ar 1 <0> -0.1360 12 C9 0.0445 -3.8585 -3.9535 C.ar 1 <0> -0.0980 13 C10 0.0284 -2.8400 -3.0209 C.ar 1 <0> -0.1309 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0941 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0886 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0919 17 H4 0.9254 -0.7359 1.8063 H 1 <0> 0.1428 18 H5 -0.8673 -0.7613 1.8226 H 1 <0> 0.1422 19 H6 0.0566 -4.7057 -0.1986 H 1 <0> 0.1505 20 H7 0.0738 -6.5128 -1.8692 H 1 <0> 0.1305 21 H8 0.0671 -5.9723 -4.2702 H 1 <0> 0.1266 22 H9 0.0418 -3.6245 -5.0079 H 1 <0> 0.1299 23 H10 0.0128 -1.8101 -3.3453 H 1 <0> 0.1348 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 1 6 2 3 2 7 3 4 1 8 4 5 am 9 4 8 1 10 5 6 2 11 5 7 1 12 7 17 1 13 7 18 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 19 1 18 10 11 ar 19 10 20 1 20 11 12 ar 21 11 21 1 22 12 13 ar 23 12 22 1 24 13 23 1 @MOLECULE ZINC00901434 18 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-6-methyl-benzoic acid @ATOM 1 C1 -1.2920 -0.7764 0.0108 C.3 1 <0> -0.1134 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0590 3 C3 -0.0166 1.3739 0.0096 C.ar 1 <0> -0.1358 4 C4 1.1696 2.0891 0.0021 C.ar 1 <0> -0.1208 5 C5 2.3830 1.4300 -0.0131 C.ar 1 <0> -0.1569 6 C6 2.4212 0.0439 -0.0209 C.ar 1 <0> 0.1168 7 C7 1.2226 -0.6841 -0.0133 C.ar 1 <0> -0.1123 8 C8 1.2502 -2.1578 -0.0210 C.2 1 <0> 0.5057 9 O1 1.2513 -2.7599 -1.0764 O.co2 1 <0> -0.6332 10 O2 3.6123 -0.6049 -0.0354 O.3 1 <0> -0.4912 11 H1 -1.6142 -0.9570 -1.0147 H 1 <0> 0.0676 12 H2 -1.1428 -1.7295 0.5180 H 1 <0> 0.0764 13 H3 -2.0549 -0.2011 0.5353 H 1 <0> 0.0608 14 H4 -0.9606 1.8985 0.0169 H 1 <0> 0.1186 15 H5 1.1454 3.1688 0.0078 H 1 <0> 0.1186 16 H6 3.3035 1.9948 -0.0189 H 1 <0> 0.1214 17 H7 3.9494 -0.7885 -0.9229 H 1 <0> 0.3843 18 O3 1.2742 -2.8373 1.1424 O.co2 1 <0> -0.7477 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 10 1 15 7 8 1 16 8 9 2 17 8 18 1 18 10 17 1 @MOLECULE ZINC00968326 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1485 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0824 3 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.1335 4 C4 -0.0042 -0.7219 -2.4052 C.ar 1 <0> -0.0713 5 C5 0.6863 -1.1686 -3.5212 C.ar 1 <0> -0.1599 6 C6 2.0515 -1.3665 -3.4340 C.ar 1 <0> 0.1214 7 N1 2.6957 -1.1360 -2.3068 N.ar 1 <0> -0.4784 8 C7 2.0724 -0.7048 -1.2275 C.ar 1 <0> 0.1060 9 C8 2.8124 -1.8518 -4.6409 C.3 1 <0> -0.0657 10 C9 3.9559 -0.8824 -4.9466 C.3 1 <0> 0.0687 11 O1 4.6774 -1.3426 -6.0910 O.3 1 <0> -0.3152 12 C10 5.7327 -0.5897 -6.4989 C.ar 1 <0> 0.1399 13 C11 6.0704 0.5652 -5.8083 C.ar 1 <0> -0.2058 14 C12 7.1439 1.3286 -6.2246 C.ar 1 <0> -0.0602 15 C13 7.8812 0.9427 -7.3288 C.ar 1 <0> -0.1383 16 C14 7.5463 -0.2076 -8.0191 C.ar 1 <0> -0.0679 17 C15 6.4775 -0.9777 -7.6031 C.ar 1 <0> -0.1517 18 C16 9.0514 1.7777 -7.7811 C.3 1 <0> -0.0494 19 C17 10.3234 1.2942 -7.0816 C.3 1 <0> -0.0713 20 H1 10.4751 0.2258 -7.2351 H 1 <0> 0.1617 21 C18 11.5388 2.0958 -7.5262 C.2 1 <0> 0.5304 22 O2 11.9246 2.1041 -8.6755 O.2 1 <0> -0.4580 23 N2 12.1444 2.7828 -6.5723 N.am 1 <0> -0.6899 24 C19 11.7359 2.7906 -5.2899 C.2 1 <0> 0.5612 25 O3 12.2256 3.3872 -4.3506 O.2 1 <0> -0.4174 26 S1 10.3050 1.7178 -5.2898 S.3 1 <0> -0.1427 27 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0568 28 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0553 29 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0621 30 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0771 31 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0751 32 H7 -1.0711 -0.5588 -2.4439 H 1 <0> 0.1358 33 H8 0.1641 -1.3598 -4.4471 H 1 <0> 0.1371 34 H9 2.6347 -0.5220 -0.3237 H 1 <0> 0.1565 35 H10 3.2199 -2.8425 -4.4393 H 1 <0> 0.0951 36 H11 2.1404 -1.9028 -5.4976 H 1 <0> 0.0911 37 H12 3.5484 0.1082 -5.1482 H 1 <0> 0.0612 38 H13 4.6278 -0.8314 -4.0898 H 1 <0> 0.0764 39 H14 5.4944 0.8673 -4.9462 H 1 <0> 0.1296 40 H15 7.4072 2.2277 -5.6873 H 1 <0> 0.1300 41 H16 8.1235 -0.5066 -8.8815 H 1 <0> 0.1325 42 H17 6.2191 -1.8785 -8.1399 H 1 <0> 0.1331 43 H18 9.1711 1.6812 -8.8602 H 1 <0> 0.1057 44 H19 8.8719 2.8224 -7.5274 H 1 <0> 0.0897 45 H20 12.9243 3.3086 -6.8092 H 1 <0> 0.4181 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 32 1 12 5 6 ar 13 5 33 1 14 6 7 ar 15 6 9 1 16 7 8 ar 17 8 34 1 18 9 10 1 19 9 35 1 20 9 36 1 21 10 11 1 22 10 37 1 23 10 38 1 24 11 12 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 39 1 29 14 15 ar 30 14 40 1 31 15 16 ar 32 15 18 1 33 16 17 ar 34 16 41 1 35 17 42 1 36 18 19 1 37 18 43 1 38 18 44 1 39 19 20 1 40 19 26 1 41 19 21 1 42 21 22 2 43 21 23 am 44 23 24 am 45 23 45 1 46 24 25 2 47 24 26 1 @MOLECULE ZINC01693559 14 13 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxybutanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1433 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1393 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0611 4 H1 0.2682 3.4868 1.1780 H 1 <0> 0.0968 5 C4 -1.3445 3.5963 2.5713 C.2 1 <0> 0.4365 6 O1 -2.3908 4.2005 2.5664 O.co2 1 <0> -0.6343 7 O2 -1.5392 3.5808 0.1816 O.3 1 <0> -0.5618 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0455 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0497 10 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0548 11 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.0561 12 H6 -0.2017 1.2182 2.1499 H 1 <0> 0.0760 13 H7 -2.4589 3.2828 0.2032 H 1 <0> 0.3694 14 O3 -0.7120 3.3590 3.7312 O.co2 1 <0> -0.7674 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 2 12 5 14 1 13 7 13 1 @MOLECULE ZINC04654922 54 54 0 0 0 SMALL USER_CHARGES 7-[5-hydroxy-2-(3-hydroxyocta-1,5-dienyl)-3-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -12.6035 -1.3427 4.4051 C.3 1 <0> -0.1467 2 C2 -11.5365 -1.9679 3.5042 C.3 1 <0> -0.1063 3 C3 -11.1090 -0.9664 2.4624 C.2 1 <0> -0.1628 4 C4 -9.8403 -0.6750 2.3156 C.2 1 <0> -0.1462 5 C5 -8.7952 -1.4603 3.0653 C.3 1 <0> -0.1289 6 C6 -7.7400 -1.9726 2.0829 C.3 1 <0> 0.1414 7 H1 -7.3318 -1.1344 1.5183 H 1 <0> 0.1130 8 C7 -6.6317 -2.6520 2.8453 C.2 1 <0> -0.1781 9 C8 -6.2955 -3.8840 2.5533 C.2 1 <0> -0.1414 10 C9 -5.1872 -4.5634 3.3157 C.3 1 <0> -0.1041 11 H2 -4.8352 -3.9425 4.0162 H 1 <0> 0.0997 12 C10 -4.0570 -4.9739 2.3491 C.3 1 <0> -0.0631 13 H3 -4.4411 -5.0824 1.3348 H 1 <0> 0.0985 14 C11 -3.5771 -6.3398 2.9022 C.3 1 <0> 0.1040 15 H4 -3.1129 -6.9350 2.1158 H 1 <0> 0.0786 16 C12 -4.9015 -6.9890 3.3751 C.3 1 <0> -0.2102 17 C13 -5.7022 -5.8363 3.9547 C.2 1 <0> 0.3864 18 O1 -6.5856 -5.9191 4.7739 O.2 1 <0> -0.4407 19 O2 -2.6804 -6.1570 3.9997 O.3 1 <0> -0.5504 20 C14 -2.9206 -3.9501 2.3852 C.3 1 <0> -0.0878 21 C15 -1.8891 -4.3077 1.3464 C.2 1 <0> -0.1716 22 C16 -1.5155 -3.4177 0.4608 C.2 1 <0> -0.1391 23 C17 -1.9856 -1.9910 0.5817 C.3 1 <0> -0.1036 24 C18 -0.7797 -1.0507 0.5309 C.3 1 <0> -0.0919 25 C19 -1.2569 0.3978 0.6537 C.3 1 <0> -0.1576 26 C20 -0.0692 1.3240 0.6037 C.2 1 <0> 0.4572 27 O3 1.0447 0.8719 0.4823 O.co2 1 <0> -0.6422 28 O4 -8.3406 -2.9059 1.1827 O.3 1 <0> -0.5536 29 H5 -12.9126 -2.0671 5.1586 H 1 <0> 0.0544 30 H6 -12.1929 -0.4604 4.8961 H 1 <0> 0.0544 31 H7 -13.4650 -1.0553 3.8024 H 1 <0> 0.0534 32 H8 -11.9470 -2.8502 3.0132 H 1 <0> 0.0669 33 H9 -10.6750 -2.2553 4.1069 H 1 <0> 0.0741 34 H10 -11.8486 -0.4889 1.8368 H 1 <0> 0.1077 35 H11 -9.5433 0.1280 1.6573 H 1 <0> 0.1105 36 H12 -9.2662 -2.3060 3.5663 H 1 <0> 0.0812 37 H13 -8.3200 -0.8176 3.8064 H 1 <0> 0.0829 38 H14 -6.1146 -2.1232 3.6323 H 1 <0> 0.1200 39 H15 -6.8126 -4.4128 1.7663 H 1 <0> 0.1221 40 H16 -4.7025 -7.6956 4.0541 H 1 <0> 0.0865 41 H17 -5.4300 -7.4335 2.5318 H 1 <0> 0.1131 42 H18 -2.3519 -6.9828 4.3809 H 1 <0> 0.3786 43 H19 -2.4587 -3.9547 3.3725 H 1 <0> 0.0819 44 H20 -3.3189 -2.9575 2.1751 H 1 <0> 0.0801 45 H21 -1.4578 -5.2978 1.3321 H 1 <0> 0.1033 46 H22 -0.8706 -3.7064 -0.3561 H 1 <0> 0.1061 47 H23 -2.5089 -1.8599 1.5288 H 1 <0> 0.0709 48 H24 -2.6613 -1.7600 -0.2418 H 1 <0> 0.0651 49 H25 -0.2564 -1.1817 -0.4162 H 1 <0> 0.0594 50 H26 -0.1039 -1.2816 1.3544 H 1 <0> 0.0598 51 H27 -1.7802 0.5289 1.6008 H 1 <0> 0.0613 52 H28 -1.9327 0.6287 -0.1698 H 1 <0> 0.0618 53 H29 -8.7255 -3.6794 1.6170 H 1 <0> 0.3711 54 O5 -0.2487 2.6511 0.6940 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 2 9 3 34 1 10 4 5 1 11 4 35 1 12 5 6 1 13 5 36 1 14 5 37 1 15 6 7 1 16 6 8 1 17 6 28 1 18 8 9 2 19 8 38 1 20 9 10 1 21 9 39 1 22 10 11 1 23 10 17 1 24 10 12 1 25 12 13 1 26 12 14 1 27 12 20 1 28 14 15 1 29 14 16 1 30 14 19 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 2 35 19 42 1 36 20 21 1 37 20 43 1 38 20 44 1 39 21 22 2 40 21 45 1 41 22 23 1 42 22 46 1 43 23 24 1 44 23 47 1 45 23 48 1 46 24 25 1 47 24 49 1 48 24 50 1 49 25 26 1 50 25 51 1 51 25 52 1 52 26 27 2 53 26 54 1 54 28 53 1 @MOLECULE ZINC05275599 48 51 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -0.7595 2.5269 -3.2310 C.3 1 <0> -0.1645 2 C2 -0.3157 1.4361 -2.2542 C.3 1 <0> -0.0362 3 C3 -0.8923 0.1772 -2.8652 C.3 1 <0> -0.1040 4 C4 -0.3025 -0.0271 -4.2615 C.3 1 <0> -0.1234 5 C5 1.2057 -0.2037 -4.1449 C.3 1 <0> -0.1153 6 C6 1.8695 0.9561 -3.4691 C.3 1 <0> -0.1074 7 C7 1.1684 1.5327 -2.2664 C.3 1 <0> -0.0627 8 H1 1.3767 2.6015 -2.3154 H 1 <0> 0.0541 9 C8 1.8519 1.0731 -0.9873 C.3 1 <0> -0.1133 10 C9 1.1619 1.6211 0.2583 C.3 1 <0> -0.1067 11 C10 -0.3008 1.1802 0.2441 C.3 1 <0> -0.0284 12 H2 -0.3784 0.0944 0.1886 H 1 <0> 0.0878 13 C11 -0.9858 1.8420 -0.9601 C.3 1 <0> -0.0854 14 H3 -0.8872 2.9211 -0.8415 H 1 <0> 0.0913 15 C12 -2.4731 1.5357 -0.9623 C.3 1 <0> -0.1108 16 C13 -3.1806 2.0593 0.2866 C.3 1 <0> -0.0961 17 C14 -2.1873 2.6949 1.2554 C.3 1 <0> -0.0969 18 C15 -1.0249 1.7128 1.4650 C.2 1 <0> -0.1010 19 C16 -0.8572 1.4584 2.7045 C.2 1 <0> -0.1560 20 C17 -1.8797 2.1590 3.5628 C.3 1 <0> -0.1472 21 C18 -2.7959 2.9114 2.6177 C.2 1 <0> 0.3824 22 O1 -3.7887 3.5412 2.8936 O.2 1 <0> -0.4292 23 C19 -1.6726 4.0201 0.6900 C.3 1 <0> -0.1384 24 H4 -0.2493 2.3903 -4.1845 H 1 <0> 0.0589 25 H5 -1.8369 2.4622 -3.3828 H 1 <0> 0.0539 26 H6 -0.5084 3.5054 -2.8214 H 1 <0> 0.0482 27 H7 -0.6440 -0.6784 -2.2371 H 1 <0> 0.0580 28 H8 -1.9757 0.2720 -2.9385 H 1 <0> 0.0671 29 H9 -0.7395 -0.9166 -4.7151 H 1 <0> 0.0607 30 H10 -0.5218 0.8429 -4.8805 H 1 <0> 0.0670 31 H11 1.4111 -1.1070 -3.5706 H 1 <0> 0.0566 32 H12 1.6250 -0.3195 -5.1443 H 1 <0> 0.0591 33 H13 1.9862 1.7497 -4.2072 H 1 <0> 0.0537 34 H14 2.8653 0.6370 -3.1612 H 1 <0> 0.0610 35 H15 2.8875 1.4128 -0.9971 H 1 <0> 0.0619 36 H16 1.8368 -0.0161 -0.9505 H 1 <0> 0.0592 37 H17 1.2154 2.7098 0.2566 H 1 <0> 0.0638 38 H18 1.6527 1.2304 1.1497 H 1 <0> 0.0651 39 H19 -2.9260 1.9931 -1.8419 H 1 <0> 0.0673 40 H20 -2.6105 0.4557 -1.0168 H 1 <0> 0.0654 41 H21 -3.9201 2.8042 -0.0073 H 1 <0> 0.0701 42 H22 -3.6863 1.2319 0.7844 H 1 <0> 0.0639 43 H23 -0.0714 0.8241 3.0874 H 1 <0> 0.1348 44 H24 -1.4159 2.7841 4.1906 H 1 <0> 0.0982 45 H25 -2.4518 1.4284 4.1347 H 1 <0> 0.1059 46 H26 -2.2796 4.8396 1.0749 H 1 <0> 0.0608 47 H27 -0.6347 4.1645 0.9902 H 1 <0> 0.0654 48 H28 -1.7367 4.0003 -0.3979 H 1 <0> 0.0810 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 9 1 22 9 10 1 23 9 35 1 24 9 36 1 25 10 11 1 26 10 37 1 27 10 38 1 28 11 12 1 29 11 18 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 41 1 38 16 42 1 39 17 21 1 40 17 18 1 41 17 23 1 42 18 19 2 43 19 20 1 44 19 43 1 45 20 21 1 46 20 44 1 47 20 45 1 48 21 22 2 49 23 46 1 50 23 47 1 51 23 48 1 @MOLECULE ZINC19203131 79 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4728 1.2638 -2.5373 C.3 1 <0> -0.1453 2 C2 0.5659 -0.2603 -2.5689 C.3 1 <0> -0.0436 3 C3 -0.7274 -0.8397 -3.1412 C.3 1 <0> -0.1021 4 C4 -1.9076 -0.5242 -2.2273 C.3 1 <0> -0.0883 5 C5 -1.6737 -1.0494 -0.8135 C.3 1 <0> -0.1254 6 C6 -0.3635 -0.5044 -0.2441 C.3 1 <0> -0.0766 7 C7 0.8019 -0.8177 -1.1676 C.3 1 <0> -0.0495 8 H1 0.9219 -1.9079 -1.2407 H 1 <0> 0.0798 9 C8 2.0968 -0.2452 -0.6259 C.2 1 <0> -0.0068 10 C9 2.0888 0.2608 0.6067 C.2 1 <0> -0.2597 11 C10 3.3159 0.8078 1.2119 C.2 1 <0> 0.3996 12 O1 3.2472 1.4848 2.2154 O.2 1 <0> -0.4514 13 C11 4.6120 0.4416 0.5262 C.3 1 <0> -0.1125 14 H2 4.7766 -0.6430 0.7099 H 1 <0> 0.0950 15 C12 5.8177 1.1540 1.1304 C.3 1 <0> -0.0230 16 C13 6.0278 0.6085 2.5540 C.3 1 <0> -0.1166 17 C14 7.2812 1.2327 3.1599 C.3 1 <0> -0.1468 18 C15 8.5107 0.8346 2.3542 C.3 1 <0> 0.1188 19 H3 8.6616 -0.2474 2.4399 H 1 <0> 0.0474 20 C16 8.3805 1.1993 0.8761 C.3 1 <0> -0.0368 21 C17 7.0445 0.7997 0.2951 C.3 1 <0> -0.0597 22 H4 7.0507 -0.3175 0.2270 H 1 <0> 0.0593 23 C18 6.8452 1.2956 -1.1367 C.3 1 <0> -0.1137 24 C19 5.7031 0.4800 -1.7608 C.3 1 <0> -0.1071 25 C20 4.4163 0.6494 -0.9686 C.3 1 <0> -0.0216 26 C21 3.3288 -0.2993 -1.4852 C.3 1 <0> -0.0139 27 C22 3.0390 -0.0304 -2.9542 C.3 1 <0> -0.1046 28 C23 1.7502 -0.6848 -3.4418 C.3 1 <0> -0.1101 29 C24 3.8613 -1.7371 -1.3874 C.3 1 <0> -0.1491 30 C25 3.8884 2.0744 -1.2110 C.3 1 <0> -0.1707 31 C26 9.4833 0.4010 0.1348 C.3 1 <0> -0.1463 32 C27 8.6956 2.6818 0.6756 C.3 1 <0> -0.1327 33 O2 9.6631 1.4926 2.8961 O.3 1 <0> -0.5663 34 C28 5.6034 2.6605 1.2285 C.3 1 <0> -0.1601 35 C29 -1.6538 -2.5782 -0.8159 C.3 1 <0> -0.1185 36 C30 -2.8131 -0.5861 0.0688 C.2 1 <0> 0.4997 37 O3 -3.9583 -0.9123 -0.1929 O.co2 1 <0> -0.7001 38 O4 -2.5855 0.1133 1.0412 O.co2 1 <0> -0.6966 39 H5 1.4030 1.6767 -2.1470 H 1 <0> 0.0565 40 H6 0.3044 1.6385 -3.5470 H 1 <0> 0.0486 41 H7 -0.3555 1.5640 -1.8956 H 1 <0> 0.0641 42 H8 -0.9070 -0.3913 -4.1254 H 1 <0> 0.0521 43 H9 -0.6208 -1.9161 -3.2703 H 1 <0> 0.0580 44 H10 -2.0885 0.5497 -2.1934 H 1 <0> 0.0539 45 H11 -2.8078 -1.0027 -2.6337 H 1 <0> 0.0579 46 H12 -0.4517 0.5698 -0.0832 H 1 <0> 0.0694 47 H13 -0.1860 -0.9801 0.7303 H 1 <0> 0.0545 48 H14 1.1756 0.2770 1.1841 H 1 <0> 0.1443 49 H15 5.1612 0.8568 3.1640 H 1 <0> 0.0820 50 H16 6.1422 -0.4741 2.5041 H 1 <0> 0.0567 51 H17 7.1963 2.3129 3.2228 H 1 <0> 0.0774 52 H18 7.3962 0.8516 4.1861 H 1 <0> 0.0560 53 H19 6.6122 2.3509 -1.1698 H 1 <0> 0.0709 54 H20 7.7484 1.1145 -1.7252 H 1 <0> 0.0629 55 H21 5.5508 0.8257 -2.7879 H 1 <0> 0.0676 56 H22 6.0226 -0.5618 -1.7899 H 1 <0> 0.0668 57 H23 3.0207 1.0230 -3.2073 H 1 <0> 0.0738 58 H24 3.8698 -0.4674 -3.5442 H 1 <0> 0.0569 59 H25 1.8467 -1.7704 -3.4156 H 1 <0> 0.0606 60 H26 1.5557 -0.3753 -4.4732 H 1 <0> 0.0615 61 H27 3.1022 -2.4310 -1.7484 H 1 <0> 0.0616 62 H28 4.7605 -1.8337 -1.9958 H 1 <0> 0.0639 63 H29 4.0989 -1.9667 -0.3487 H 1 <0> 0.0560 64 H30 4.6488 2.7983 -0.9179 H 1 <0> 0.0676 65 H31 3.6551 2.2005 -2.2683 H 1 <0> 0.0645 66 H32 2.9874 2.2339 -0.6186 H 1 <0> 0.0600 67 H33 9.3261 -0.6663 0.2905 H 1 <0> 0.0486 68 H34 9.4381 0.6231 -0.9314 H 1 <0> 0.0555 69 H35 10.4611 0.6848 0.5239 H 1 <0> 0.0593 70 H36 9.7493 2.8614 0.8889 H 1 <0> 0.0584 71 H37 8.4806 2.9627 -0.3554 H 1 <0> 0.0517 72 H38 8.0815 3.2782 1.3503 H 1 <0> 0.0569 73 H39 9.8421 1.2742 3.8210 H 1 <0> 0.3732 74 H40 4.6128 2.8608 1.6367 H 1 <0> 0.0742 75 H41 6.3602 3.0933 1.8827 H 1 <0> 0.0601 76 H42 5.6841 3.1044 0.2362 H 1 <0> 0.0592 77 H43 -0.8518 -2.9301 -1.4649 H 1 <0> 0.0380 78 H44 -1.4862 -2.9410 0.1982 H 1 <0> 0.0413 79 H45 -2.6091 -2.9534 -1.1829 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 1 6 2 28 1 7 2 3 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 9 1 22 9 26 1 23 9 10 2 24 10 11 1 25 10 48 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 25 1 30 13 15 1 31 15 21 1 32 15 16 1 33 15 34 1 34 16 17 1 35 16 49 1 36 16 50 1 37 17 18 1 38 17 51 1 39 17 52 1 40 18 19 1 41 18 20 1 42 18 33 1 43 20 21 1 44 20 31 1 45 20 32 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 53 1 50 23 54 1 51 24 25 1 52 24 55 1 53 24 56 1 54 25 26 1 55 25 30 1 56 26 27 1 57 26 29 1 58 27 28 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 34 74 1 77 34 75 1 78 34 76 1 79 35 77 1 80 35 78 1 81 35 79 1 82 36 37 2 83 36 38 1 @MOLECULE ZINC03871393 62 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.1735 2.3853 2.0591 C.3 1 <0> -0.1533 2 C2 4.5447 0.9183 2.2854 C.3 1 <0> -0.1244 3 C3 3.3986 0.0231 1.8102 C.3 1 <0> -0.1168 4 C4 3.7698 -1.4439 2.0365 C.3 1 <0> -0.1226 5 C5 2.6236 -2.3391 1.5612 C.3 1 <0> -0.1059 6 C6 3.0440 -3.8062 1.6692 C.3 1 <0> -0.0887 7 H1 3.9703 -3.9605 1.1158 H 1 <0> 0.1107 8 C7 1.9458 -4.6959 1.0834 C.3 1 <0> -0.1237 9 C8 1.8015 -4.4119 -0.3895 C.2 1 <0> 0.5263 10 O1 2.5201 -3.5930 -0.9224 O.2 1 <0> -0.5079 11 N1 0.8738 -5.0677 -1.1146 N.am 1 <0> -0.5977 12 O2 0.7382 -4.8008 -2.4986 O.3 1 <0> -0.3170 13 C9 3.2592 -4.1618 3.1178 C.2 1 <0> 0.5230 14 O3 3.0928 -3.3242 3.9790 O.2 1 <0> -0.5214 15 N2 3.6367 -5.4106 3.4563 N.am 1 <0> -0.7171 16 C10 3.8459 -5.7562 4.8644 C.3 1 <0> 0.1361 17 H2 3.1291 -5.2148 5.4818 H 1 <0> 0.1070 18 C11 5.2679 -5.3720 5.2781 C.3 1 <0> -0.0971 19 C12 5.4708 -5.6887 6.7611 C.3 1 <0> -0.1583 20 C13 6.2742 -6.1677 4.4443 C.3 1 <0> -0.1476 21 C14 3.6515 -7.2388 5.0520 C.2 1 <0> 0.5358 22 O4 3.9237 -8.0048 4.1520 O.2 1 <0> -0.5371 23 N3 3.1751 -7.7135 6.2200 N.am 1 <0> -0.6001 24 C15 2.7033 -6.8950 7.3517 C.3 1 <0> 0.0916 25 C16 1.7287 -7.8156 8.1279 C.3 1 <0> -0.1330 26 C17 2.4274 -9.1942 7.9917 C.3 1 <0> -0.1263 27 C18 3.0339 -9.1335 6.5740 C.3 1 <0> 0.1391 28 H3 2.3714 -9.6284 5.8639 H 1 <0> 0.0891 29 C19 4.4061 -9.8101 6.5686 C.3 1 <0> 0.0627 30 O5 5.2189 -9.2470 7.6003 O.3 1 <0> -0.5658 31 H4 3.2702 2.6224 2.6212 H 1 <0> 0.0527 32 H5 4.9900 3.0231 2.3977 H 1 <0> 0.0520 33 H6 3.9958 2.5555 0.9973 H 1 <0> 0.0528 34 H7 5.4480 0.6812 1.7233 H 1 <0> 0.0589 35 H8 4.7223 0.7481 3.3473 H 1 <0> 0.0600 36 H9 2.4953 0.2602 2.3722 H 1 <0> 0.0593 37 H10 3.2209 0.1933 0.7483 H 1 <0> 0.0588 38 H11 4.6731 -1.6809 1.4744 H 1 <0> 0.0551 39 H12 3.9474 -1.6141 3.0983 H 1 <0> 0.0790 40 H13 1.7455 -2.1660 2.1833 H 1 <0> 0.0659 41 H14 2.3858 -2.1047 0.5236 H 1 <0> 0.0877 42 H15 2.2113 -5.7433 1.2272 H 1 <0> 0.1034 43 H16 1.0021 -4.4879 1.5877 H 1 <0> 0.1065 44 H17 0.2990 -5.7226 -0.6884 H 1 <0> 0.4084 45 H18 0.0473 -5.3192 -2.9333 H 1 <0> 0.3887 46 H19 3.7698 -6.0805 2.7675 H 1 <0> 0.4084 47 H20 5.4196 -4.3057 5.1102 H 1 <0> 0.0878 48 H21 6.4505 -5.3311 7.0783 H 1 <0> 0.0616 49 H22 4.6963 -5.1943 7.3475 H 1 <0> 0.0584 50 H23 5.4103 -6.7662 6.9141 H 1 <0> 0.0720 51 H24 6.1296 -5.9421 3.3878 H 1 <0> 0.0564 52 H25 7.2873 -5.8939 4.7390 H 1 <0> 0.0576 53 H26 6.1225 -7.2340 4.6122 H 1 <0> 0.0592 54 H27 3.5410 -6.6076 7.9872 H 1 <0> 0.0833 55 H28 2.1809 -6.0101 6.9881 H 1 <0> 0.0768 56 H29 1.6569 -7.5155 9.1733 H 1 <0> 0.0876 57 H30 0.7452 -7.8279 7.6581 H 1 <0> 0.0755 58 H31 3.2077 -9.3071 8.7444 H 1 <0> 0.0923 59 H32 1.7008 -10.0035 8.0635 H 1 <0> 0.0807 60 H33 4.2849 -10.8790 6.7442 H 1 <0> 0.0550 61 H34 4.8850 -9.6526 5.6022 H 1 <0> 0.0587 62 H35 6.1053 -9.6294 7.6555 H 1 <0> 0.3797 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 13 1 20 8 9 1 21 8 42 1 22 8 43 1 23 9 10 2 24 9 11 am 25 11 12 1 26 11 44 1 27 12 45 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 46 1 32 16 17 1 33 16 18 1 34 16 21 1 35 18 19 1 36 18 20 1 37 18 47 1 38 19 48 1 39 19 49 1 40 19 50 1 41 20 51 1 42 20 52 1 43 20 53 1 44 21 22 2 45 21 23 am 46 23 27 1 47 23 24 1 48 24 25 1 49 24 54 1 50 24 55 1 51 25 26 1 52 25 56 1 53 25 57 1 54 26 27 1 55 26 58 1 56 26 59 1 57 27 28 1 58 27 29 1 59 29 30 1 60 29 60 1 61 29 61 1 62 30 62 1 @MOLECULE ZINC00901420 13 12 0 0 0 SMALL USER_CHARGES 2-methylpropanoic acid @ATOM 1 C1 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1215 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1443 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1222 4 C4 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4632 5 O1 -1.0728 2.0926 0.0185 O.co2 1 <0> -0.6424 6 H1 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0503 7 H2 -1.4185 -1.6235 0.0069 H 1 <0> 0.0352 8 H3 -1.9435 -0.1821 0.9097 H 1 <0> 0.0493 9 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0661 10 H5 0.7330 -1.5874 -1.2628 H 1 <0> 0.0392 11 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0445 12 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0576 13 O2 1.1348 2.1897 0.0030 O.co2 1 <0> -0.7751 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 9 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 13 1 @MOLECULE ZINC18847037 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0257 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3163 3 C2 0.6259 -0.6184 1.0416 C.ar 1 <0> 0.1346 4 C3 1.2017 0.1413 2.0505 C.ar 1 <0> -0.2081 5 C4 1.8351 -0.4792 3.1070 C.ar 1 <0> -0.0652 6 C5 1.8965 -1.8707 3.1609 C.ar 1 <0> -0.0695 7 C6 1.3173 -2.6308 2.1463 C.ar 1 <0> -0.0470 8 C7 0.6807 -2.0044 1.0951 C.ar 1 <0> -0.1503 9 C8 2.5773 -2.5411 4.2955 C.2 1 <0> -0.2301 10 C9 2.0898 -2.4416 5.5593 C.2 1 <0> 0.1222 11 O2 2.6644 -3.0420 6.6041 O.3 1 <0> -0.2153 12 C10 3.9203 -3.5262 6.5411 C.ar 1 <0> 0.1758 13 C11 4.6109 -3.8503 7.7004 C.ar 1 <0> -0.1825 14 C12 5.8988 -4.3556 7.6239 C.ar 1 <0> 0.1909 15 C13 6.5160 -4.5473 6.3921 C.ar 1 <0> -0.2036 16 C14 5.8471 -4.2284 5.2249 C.ar 1 <0> 0.2177 17 C15 4.5483 -3.7100 5.2959 C.ar 1 <0> -0.2618 18 C16 3.7998 -3.3401 4.0813 C.2 1 <0> 0.4315 19 O3 4.1694 -3.6700 2.9673 O.2 1 <0> -0.4364 20 O4 6.4443 -4.4158 4.0209 O.3 1 <0> -0.4758 21 O5 6.5661 -4.6669 8.7643 O.3 1 <0> -0.4882 22 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0568 23 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1019 24 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0568 25 H4 1.1541 1.2194 2.0079 H 1 <0> 0.1317 26 H5 2.2833 0.1125 3.8915 H 1 <0> 0.1264 27 H6 1.3632 -3.7091 2.1852 H 1 <0> 0.1304 28 H7 0.2278 -2.5928 0.3108 H 1 <0> 0.1347 29 H8 1.2005 -1.8518 5.7260 H 1 <0> 0.2010 30 H9 4.1439 -3.7080 8.6637 H 1 <0> 0.1535 31 H10 7.5190 -4.9453 6.3475 H 1 <0> 0.1500 32 H11 6.2888 -5.2893 3.6365 H 1 <0> 0.4049 33 H12 6.4352 -5.5781 9.0604 H 1 <0> 0.4038 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 27 1 16 8 28 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 29 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 30 1 26 14 15 ar 27 14 21 1 28 15 16 ar 29 15 31 1 30 16 17 ar 31 16 20 1 32 17 18 1 33 18 19 2 34 20 32 1 35 21 33 1 @MOLECULE ZINC03871392 62 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2526 1.3309 -2.0017 C.3 1 <0> -0.1548 2 C2 2.7522 -0.0970 -1.7728 C.3 1 <0> -0.1243 3 C3 2.6258 -0.4498 -0.2894 C.3 1 <0> -0.1208 4 C4 3.1254 -1.8777 -0.0604 C.3 1 <0> -0.1216 5 C5 2.9989 -2.2306 1.4230 C.3 1 <0> -0.1083 6 C6 3.4986 -3.6584 1.6520 C.3 1 <0> -0.0890 7 H1 2.9599 -4.3416 0.9953 H 1 <0> 0.1085 8 C7 4.9957 -3.7302 1.3451 C.3 1 <0> -0.1283 9 C8 5.7535 -2.8904 2.3408 C.2 1 <0> 0.5146 10 O1 5.1705 -2.3869 3.2776 O.2 1 <0> -0.4887 11 N1 7.0791 -2.6988 2.1903 N.am 1 <0> -0.5990 12 O2 7.7911 -1.9096 3.1259 O.3 1 <0> -0.3168 13 C9 3.2608 -4.0496 3.0878 C.2 1 <0> 0.5298 14 O3 2.7431 -3.2636 3.8527 O.2 1 <0> -0.5123 15 N2 3.6235 -5.2730 3.5218 N.am 1 <0> -0.7232 16 C10 3.4919 -5.6158 4.9401 C.3 1 <0> 0.1410 17 H2 2.6073 -5.1292 5.3509 H 1 <0> 0.1046 18 C11 4.7335 -5.1401 5.6971 C.3 1 <0> -0.0965 19 C12 4.5701 -5.4450 7.1874 C.3 1 <0> -0.1574 20 C13 5.9679 -5.8672 5.1601 C.3 1 <0> -0.1392 21 C14 3.3566 -7.1096 5.0853 C.2 1 <0> 0.5369 22 O4 3.8852 -7.8475 4.2809 O.2 1 <0> -0.5398 23 N3 2.6483 -7.6258 6.1092 N.am 1 <0> -0.6005 24 C15 1.8724 -6.8505 7.0942 C.3 1 <0> 0.0910 25 C16 0.8013 -7.8378 7.6212 C.3 1 <0> -0.1330 26 C17 1.5968 -9.1693 7.6591 C.3 1 <0> -0.1260 27 C18 2.5161 -9.0556 6.4249 C.3 1 <0> 0.1389 28 H3 2.0724 -9.5823 5.5801 H 1 <0> 0.0888 29 C19 3.8902 -9.6466 6.7467 C.3 1 <0> 0.0632 30 O5 4.3994 -9.0463 7.9393 O.3 1 <0> -0.5654 31 H4 2.8511 2.0243 -1.4110 H 1 <0> 0.0534 32 H5 2.3427 1.5822 -3.0585 H 1 <0> 0.0530 33 H6 1.2080 1.4033 -1.6988 H 1 <0> 0.0540 34 H7 2.1537 -0.7905 -2.3635 H 1 <0> 0.0606 35 H8 3.7968 -0.1694 -2.0757 H 1 <0> 0.0590 36 H9 3.2243 0.2436 0.3014 H 1 <0> 0.0619 37 H10 1.5812 -0.3774 0.0136 H 1 <0> 0.0633 38 H11 2.5269 -2.5712 -0.6511 H 1 <0> 0.0633 39 H12 4.1699 -1.9501 -0.3633 H 1 <0> 0.0591 40 H13 3.5975 -1.5371 2.0137 H 1 <0> 0.0850 41 H14 1.9544 -2.1582 1.7259 H 1 <0> 0.0746 42 H15 5.3313 -4.7651 1.4127 H 1 <0> 0.1037 43 H16 5.1787 -3.3540 0.3386 H 1 <0> 0.1121 44 H17 7.5453 -3.1015 1.4411 H 1 <0> 0.4058 45 H18 8.7356 -1.8297 2.9349 H 1 <0> 0.3865 46 H19 3.9716 -5.9264 2.8952 H 1 <0> 0.4039 47 H20 4.8550 -4.0660 5.5571 H 1 <0> 0.0919 48 H21 5.4106 -5.0236 7.7388 H 1 <0> 0.0597 49 H22 3.6410 -5.0042 7.5487 H 1 <0> 0.0579 50 H23 4.5422 -6.5244 7.3366 H 1 <0> 0.0709 51 H24 6.0843 -5.6500 4.0983 H 1 <0> 0.0503 52 H25 6.8525 -5.5283 5.6994 H 1 <0> 0.0540 53 H26 5.8464 -6.9414 5.3000 H 1 <0> 0.0566 54 H27 2.5166 -6.5194 7.9088 H 1 <0> 0.0835 55 H28 1.3966 -5.9953 6.6142 H 1 <0> 0.0771 56 H29 0.4659 -7.5544 8.6188 H 1 <0> 0.0873 57 H30 -0.0406 -7.9052 6.9321 H 1 <0> 0.0755 58 H31 2.1826 -9.2425 8.5754 H 1 <0> 0.0919 59 H32 0.9257 -10.0225 7.5600 H 1 <0> 0.0803 60 H33 3.7977 -10.7228 6.8926 H 1 <0> 0.0544 61 H34 4.5731 -9.4492 5.9204 H 1 <0> 0.0585 62 H35 5.2698 -9.3742 8.2040 H 1 <0> 0.3789 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 13 1 20 8 9 1 21 8 42 1 22 8 43 1 23 9 10 2 24 9 11 am 25 11 12 1 26 11 44 1 27 12 45 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 46 1 32 16 17 1 33 16 18 1 34 16 21 1 35 18 19 1 36 18 20 1 37 18 47 1 38 19 48 1 39 19 49 1 40 19 50 1 41 20 51 1 42 20 52 1 43 20 53 1 44 21 22 2 45 21 23 am 46 23 27 1 47 23 24 1 48 24 25 1 49 24 54 1 50 24 55 1 51 25 26 1 52 25 56 1 53 25 57 1 54 26 27 1 55 26 58 1 56 26 59 1 57 27 28 1 58 27 29 1 59 29 30 1 60 29 60 1 61 29 61 1 62 30 62 1 @MOLECULE ZINC04021774 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3568 0.0095 C.ar 1 <0> -0.1068 2 C2 1.1685 2.0903 0.0021 C.ar 1 <0> -0.1269 3 C3 2.3786 1.4667 -0.0127 C.ar 1 <0> -0.0894 4 C4 2.4373 0.0638 -0.0208 C.ar 1 <0> -0.0657 5 C5 1.2329 -0.6827 -0.0133 C.ar 1 <0> -0.0232 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1130 7 C7 1.2917 -2.0866 -0.0208 C.ar 1 <0> -0.1407 8 C8 2.5010 -2.7126 -0.0352 C.ar 1 <0> -0.0751 9 C9 3.6868 -1.9838 -0.0426 C.ar 1 <0> -0.1910 10 C10 3.6713 -0.6172 -0.0357 C.ar 1 <0> 0.1374 11 O1 4.8369 0.0798 -0.0435 O.3 1 <0> -0.3279 12 C11 6.0470 -0.6800 -0.0585 C.3 1 <0> 0.2139 13 H1 6.0335 -1.3685 -0.9034 H 1 <0> 0.1148 14 C12 7.2427 0.2669 -0.1907 C.3 1 <0> 0.0680 15 H2 7.1360 0.8642 -1.0962 H 1 <0> 0.0765 16 C13 7.2894 1.1913 1.0298 C.3 1 <0> 0.0821 17 H3 6.3909 1.8079 1.0548 H 1 <0> 0.0850 18 C14 7.3609 0.3383 2.3001 C.3 1 <0> 0.0932 19 H4 7.3387 0.9867 3.1760 H 1 <0> 0.0720 20 C15 6.1607 -0.6114 2.3361 C.3 1 <0> 0.1048 21 H5 5.2391 -0.0309 2.3789 H 1 <0> 0.0837 22 O2 6.1598 -1.4209 1.1582 O.3 1 <0> -0.3484 23 C16 6.2566 -1.5084 3.5718 C.3 1 <0> 0.0896 24 O3 5.0799 -2.3133 3.6686 O.3 1 <0> -0.5656 25 O4 8.5719 -0.4205 2.2983 O.3 1 <0> -0.5324 26 O5 8.4431 2.0306 0.9499 O.3 1 <0> -0.5519 27 O6 8.4497 -0.4949 -0.2607 O.3 1 <0> -0.5146 28 H6 -0.9633 1.8759 0.0259 H 1 <0> 0.1243 29 H7 1.1262 3.1695 0.0079 H 1 <0> 0.1237 30 H8 3.2887 2.0480 -0.0187 H 1 <0> 0.1274 31 H9 -0.9241 -0.5596 0.0082 H 1 <0> 0.1298 32 H10 0.3810 -2.6672 -0.0149 H 1 <0> 0.1283 33 H11 2.5405 -3.7919 -0.0406 H 1 <0> 0.1254 34 H12 4.6324 -2.5056 -0.0537 H 1 <0> 0.1340 35 H13 7.1316 -2.1527 3.4860 H 1 <0> 0.0679 36 H14 6.3476 -0.8891 4.4642 H 1 <0> 0.0613 37 H15 5.0719 -2.9083 4.4309 H 1 <0> 0.3822 38 H16 9.3740 0.1190 2.2718 H 1 <0> 0.3845 39 H17 8.4656 2.5945 0.1647 H 1 <0> 0.3856 40 H18 8.4862 -1.1061 -1.0092 H 1 <0> 0.3770 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 31 1 13 7 8 ar 14 7 32 1 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 34 1 19 10 11 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC03871391 62 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3387 1.7536 5.3875 C.3 1 <0> -0.1532 2 C2 2.9033 0.4162 4.9042 C.3 1 <0> -0.1245 3 C3 1.7512 -0.5413 4.5931 C.3 1 <0> -0.1167 4 C4 2.3159 -1.8786 4.1099 C.3 1 <0> -0.1204 5 C5 1.1637 -2.8361 3.7988 C.3 1 <0> -0.1032 6 C6 1.7219 -4.1266 3.1955 C.3 1 <0> -0.0894 7 H1 2.3719 -3.8833 2.3550 H 1 <0> 0.1097 8 C7 0.5663 -5.0037 2.7092 C.3 1 <0> -0.1237 9 C8 -0.1138 -4.3365 1.5416 C.2 1 <0> 0.5258 10 O1 0.2746 -3.2565 1.1498 O.2 1 <0> -0.5081 11 N1 -1.1537 -4.9402 0.9327 N.am 1 <0> -0.5978 12 O2 -1.7927 -4.3133 -0.1645 O.3 1 <0> -0.3171 13 C9 2.5110 -4.8702 4.2421 C.2 1 <0> 0.5227 14 O3 2.6165 -4.4130 5.3604 O.2 1 <0> -0.5166 15 N2 3.0993 -6.0433 3.9353 N.am 1 <0> -0.7138 16 C10 3.8664 -6.7662 4.9528 C.3 1 <0> 0.1375 17 H2 4.3747 -6.0517 5.6003 H 1 <0> 0.1095 18 C11 2.9187 -7.6281 5.7893 C.3 1 <0> -0.1001 19 C12 1.9651 -6.7242 6.5731 C.3 1 <0> -0.1383 20 C13 2.1112 -8.5421 4.8654 C.3 1 <0> -0.1478 21 C14 4.8863 -7.6486 4.2803 C.2 1 <0> 0.5332 22 O4 4.6991 -8.0365 3.1465 O.2 1 <0> -0.5371 23 N3 6.0065 -8.0066 4.9387 N.am 1 <0> -0.6025 24 C15 6.3116 -7.6960 6.3472 C.3 1 <0> 0.0957 25 C16 7.3191 -8.7883 6.7848 C.3 1 <0> -0.1319 26 C17 8.1648 -8.9663 5.4962 C.3 1 <0> -0.1269 27 C18 7.1236 -8.7770 4.3731 C.3 1 <0> 0.1391 28 H3 6.7674 -9.7476 4.0279 H 1 <0> 0.0900 29 C19 7.7512 -8.0061 3.2100 C.3 1 <0> 0.0622 30 O5 8.3399 -6.7999 3.7005 O.3 1 <0> -0.5674 31 H4 1.7460 1.5936 6.2881 H 1 <0> 0.0528 32 H5 3.1595 2.4357 5.6091 H 1 <0> 0.0520 33 H6 1.7084 2.1842 4.6095 H 1 <0> 0.0528 34 H7 3.4961 0.5762 4.0036 H 1 <0> 0.0588 35 H8 3.5337 -0.0145 5.6823 H 1 <0> 0.0599 36 H9 1.1585 -0.7013 5.4938 H 1 <0> 0.0597 37 H10 1.1209 -0.1106 3.8151 H 1 <0> 0.0589 38 H11 2.9086 -1.7186 3.2092 H 1 <0> 0.0553 39 H12 2.9462 -2.3093 4.8879 H 1 <0> 0.0758 40 H13 0.6256 -3.0678 4.7179 H 1 <0> 0.0680 41 H14 0.4835 -2.3671 3.0878 H 1 <0> 0.0838 42 H15 0.9528 -5.9743 2.3985 H 1 <0> 0.1022 43 H16 -0.1514 -5.1404 3.5181 H 1 <0> 0.1080 44 H17 -1.4643 -5.8040 1.2460 H 1 <0> 0.4084 45 H18 -2.5271 -4.8218 -0.5349 H 1 <0> 0.3887 46 H19 3.0149 -6.4090 3.0409 H 1 <0> 0.4082 47 H20 3.4981 -8.2351 6.4850 H 1 <0> 0.0800 48 H21 1.2899 -7.3383 7.1691 H 1 <0> 0.0523 49 H22 2.5404 -6.0731 7.2313 H 1 <0> 0.0631 50 H23 1.3856 -6.1172 5.8775 H 1 <0> 0.0604 51 H24 2.7906 -9.1861 4.3070 H 1 <0> 0.0579 52 H25 1.4360 -9.1562 5.4614 H 1 <0> 0.0588 53 H26 1.5317 -7.9351 4.1698 H 1 <0> 0.0572 54 H27 6.7644 -6.7079 6.4283 H 1 <0> 0.0768 55 H28 5.4066 -7.7504 6.9523 H 1 <0> 0.0788 56 H29 7.9370 -8.4407 7.6128 H 1 <0> 0.0879 57 H30 6.8042 -9.7131 7.0450 H 1 <0> 0.0767 58 H31 8.9432 -8.2055 5.4377 H 1 <0> 0.0919 59 H32 8.5972 -9.9660 5.4537 H 1 <0> 0.0816 60 H33 8.5192 -8.6200 2.7395 H 1 <0> 0.0557 61 H34 6.9813 -7.7630 2.4778 H 1 <0> 0.0585 62 H35 8.7576 -6.2594 3.0160 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 13 1 20 8 9 1 21 8 42 1 22 8 43 1 23 9 10 2 24 9 11 am 25 11 12 1 26 11 44 1 27 12 45 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 46 1 32 16 17 1 33 16 18 1 34 16 21 1 35 18 19 1 36 18 20 1 37 18 47 1 38 19 48 1 39 19 49 1 40 19 50 1 41 20 51 1 42 20 52 1 43 20 53 1 44 21 22 2 45 21 23 am 46 23 27 1 47 23 24 1 48 24 25 1 49 24 54 1 50 24 55 1 51 25 26 1 52 25 56 1 53 25 57 1 54 26 27 1 55 26 58 1 56 26 59 1 57 27 28 1 58 27 29 1 59 29 30 1 60 29 60 1 61 29 61 1 62 30 62 1 @MOLECULE ZINC00968327 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1485 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0825 3 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.1336 4 C4 -0.0042 -0.7219 -2.4052 C.ar 1 <0> -0.0712 5 C5 0.6863 -1.1686 -3.5212 C.ar 1 <0> -0.1598 6 C6 2.0515 -1.3665 -3.4340 C.ar 1 <0> 0.1216 7 N1 2.6957 -1.1360 -2.3068 N.ar 1 <0> -0.4787 8 C7 2.0724 -0.7048 -1.2275 C.ar 1 <0> 0.1058 9 C8 2.8124 -1.8518 -4.6409 C.3 1 <0> -0.0660 10 C9 3.9559 -0.8824 -4.9466 C.3 1 <0> 0.0690 11 O1 4.6774 -1.3426 -6.0910 O.3 1 <0> -0.3149 12 C10 5.7327 -0.5897 -6.4989 C.ar 1 <0> 0.1399 13 C11 6.0704 0.5652 -5.8083 C.ar 1 <0> -0.2075 14 C12 7.1439 1.3286 -6.2246 C.ar 1 <0> -0.0666 15 C13 7.8812 0.9427 -7.3288 C.ar 1 <0> -0.1380 16 C14 7.5463 -0.2076 -8.0191 C.ar 1 <0> -0.0619 17 C15 6.4775 -0.9777 -7.6031 C.ar 1 <0> -0.1499 18 C16 9.0514 1.7777 -7.7811 C.3 1 <0> -0.0494 19 C17 10.3234 1.2942 -7.0816 C.3 1 <0> -0.0718 20 H1 10.1976 1.2843 -5.9990 H 1 <0> 0.1610 21 C18 11.5310 2.1255 -7.4915 C.2 1 <0> 0.5304 22 O2 11.6078 3.3136 -7.2622 O.2 1 <0> -0.4586 23 N2 12.4905 1.4623 -8.1144 N.am 1 <0> -0.6899 24 C19 12.4296 0.1443 -8.3802 C.2 1 <0> 0.5610 25 O3 13.2568 -0.5460 -8.9434 O.2 1 <0> -0.4171 26 S1 10.8483 -0.3549 -7.7104 S.3 1 <0> -0.1410 27 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0567 28 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0554 29 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0622 30 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0771 31 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0752 32 H7 -1.0711 -0.5588 -2.4439 H 1 <0> 0.1359 33 H8 0.1641 -1.3598 -4.4471 H 1 <0> 0.1372 34 H9 2.6347 -0.5220 -0.3237 H 1 <0> 0.1563 35 H10 3.2199 -2.8425 -4.4393 H 1 <0> 0.0953 36 H11 2.1404 -1.9028 -5.4976 H 1 <0> 0.0913 37 H12 3.5484 0.1082 -5.1482 H 1 <0> 0.0610 38 H13 4.6278 -0.8314 -4.0898 H 1 <0> 0.0759 39 H14 5.4944 0.8673 -4.9462 H 1 <0> 0.1292 40 H15 7.4072 2.2277 -5.6873 H 1 <0> 0.1275 41 H16 8.1235 -0.5066 -8.8815 H 1 <0> 0.1348 42 H17 6.2191 -1.8785 -8.1399 H 1 <0> 0.1336 43 H18 9.1711 1.6812 -8.8602 H 1 <0> 0.0907 44 H19 8.8719 2.8224 -7.5274 H 1 <0> 0.1047 45 H20 13.2798 1.9516 -8.3948 H 1 <0> 0.4181 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 32 1 12 5 6 ar 13 5 33 1 14 6 7 ar 15 6 9 1 16 7 8 ar 17 8 34 1 18 9 10 1 19 9 35 1 20 9 36 1 21 10 11 1 22 10 37 1 23 10 38 1 24 11 12 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 39 1 29 14 15 ar 30 14 40 1 31 15 16 ar 32 15 18 1 33 16 17 ar 34 16 41 1 35 17 42 1 36 18 19 1 37 18 43 1 38 18 44 1 39 19 20 1 40 19 26 1 41 19 21 1 42 21 22 2 43 21 23 am 44 23 24 am 45 23 45 1 46 24 25 2 47 24 26 1 @MOLECULE ZINC03871390 62 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8423 1.6406 1.3587 C.3 1 <0> -0.1547 2 C2 -2.0175 0.5001 0.7587 C.3 1 <0> -0.1244 3 C3 -1.1288 -0.1121 1.8433 C.3 1 <0> -0.1204 4 C4 -0.3041 -1.2525 1.2433 C.3 1 <0> -0.1211 5 C5 0.5846 -1.8647 2.3279 C.3 1 <0> -0.1121 6 C6 1.4094 -3.0051 1.7279 C.3 1 <0> -0.0880 7 H1 0.7425 -3.7257 1.2545 H 1 <0> 0.1080 8 C7 2.3752 -2.4415 0.6838 C.3 1 <0> -0.1279 9 C8 3.3438 -1.4999 1.3519 C.2 1 <0> 0.5150 10 O1 3.2850 -1.3188 2.5497 O.2 1 <0> -0.4905 11 N1 4.2753 -0.8591 0.6184 N.am 1 <0> -0.5991 12 O2 5.1854 0.0256 1.2462 O.3 1 <0> -0.3168 13 C9 2.1923 -3.6874 2.8200 C.2 1 <0> 0.5251 14 O3 2.0852 -3.3119 3.9682 O.2 1 <0> -0.5045 15 N2 3.0116 -4.7148 2.5207 N.am 1 <0> -0.7190 16 C10 3.8357 -5.3237 3.5678 C.3 1 <0> 0.1417 17 H2 4.1562 -4.5549 4.2709 H 1 <0> 0.1067 18 C11 3.0178 -6.3834 4.3087 C.3 1 <0> -0.1000 19 C12 1.8575 -5.7099 5.0443 C.3 1 <0> -0.1371 20 C13 2.4654 -7.3961 3.3037 C.3 1 <0> -0.1466 21 C14 5.0457 -5.9691 2.9431 C.2 1 <0> 0.5352 22 O4 5.0088 -6.3359 1.7877 O.2 1 <0> -0.5401 23 N3 6.1690 -6.1386 3.6684 N.am 1 <0> -0.6024 24 C15 6.3193 -5.8349 5.1031 C.3 1 <0> 0.0955 25 C16 7.4851 -6.7370 5.5794 C.3 1 <0> -0.1316 26 C17 8.4297 -6.7008 4.3491 C.3 1 <0> -0.1266 27 C18 7.4454 -6.6631 3.1612 C.3 1 <0> 0.1391 28 H3 7.3017 -7.6680 2.7643 H 1 <0> 0.0897 29 C19 7.9890 -5.7414 2.0676 C.3 1 <0> 0.0631 30 O5 8.3066 -4.4678 2.6325 O.3 1 <0> -0.5655 31 H4 -2.1726 2.4045 1.7537 H 1 <0> 0.0534 32 H5 -3.4753 2.0767 0.5860 H 1 <0> 0.0529 33 H6 -3.4664 1.2530 2.1638 H 1 <0> 0.0540 34 H7 -2.6872 -0.2638 0.3637 H 1 <0> 0.0604 35 H8 -1.3933 0.8877 -0.0465 H 1 <0> 0.0587 36 H9 -0.4592 0.6519 2.2383 H 1 <0> 0.0619 37 H10 -1.7530 -0.4996 2.6485 H 1 <0> 0.0632 38 H11 -0.9737 -2.0164 0.8483 H 1 <0> 0.0622 39 H12 0.3201 -0.8649 0.4381 H 1 <0> 0.0579 40 H13 1.2543 -1.1008 2.7230 H 1 <0> 0.0919 41 H14 -0.0396 -2.2523 3.1331 H 1 <0> 0.0740 42 H15 2.9257 -3.2594 0.2190 H 1 <0> 0.1019 43 H16 1.8123 -1.9030 -0.0786 H 1 <0> 0.1132 44 H17 4.3224 -1.0039 -0.3395 H 1 <0> 0.4057 45 H18 5.8154 0.4377 0.6393 H 1 <0> 0.3862 46 H19 3.0557 -5.0511 1.6119 H 1 <0> 0.4040 47 H20 3.6553 -6.8966 5.0286 H 1 <0> 0.0774 48 H21 1.2748 -6.4649 5.5721 H 1 <0> 0.0499 49 H22 2.2510 -4.9884 5.7603 H 1 <0> 0.0624 50 H23 1.2199 -5.1967 4.3244 H 1 <0> 0.0624 51 H24 3.2920 -7.8759 2.7797 H 1 <0> 0.0563 52 H25 1.8827 -8.1511 3.8315 H 1 <0> 0.0576 53 H26 1.8279 -6.8828 2.5838 H 1 <0> 0.0583 54 H27 6.5711 -4.7838 5.2440 H 1 <0> 0.0765 55 H28 5.4041 -6.0820 5.6412 H 1 <0> 0.0788 56 H29 7.9720 -6.3147 6.4584 H 1 <0> 0.0878 57 H30 7.1386 -7.7516 5.7763 H 1 <0> 0.0767 58 H31 9.0524 -5.8064 4.3672 H 1 <0> 0.0914 59 H32 9.0450 -7.5997 4.3087 H 1 <0> 0.0813 60 H33 8.8876 -6.1813 1.6352 H 1 <0> 0.0549 61 H34 7.2353 -5.6162 1.2902 H 1 <0> 0.0573 62 H35 8.6574 -3.8311 1.9949 H 1 <0> 0.3784 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 13 1 20 8 9 1 21 8 42 1 22 8 43 1 23 9 10 2 24 9 11 am 25 11 12 1 26 11 44 1 27 12 45 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 46 1 32 16 17 1 33 16 18 1 34 16 21 1 35 18 19 1 36 18 20 1 37 18 47 1 38 19 48 1 39 19 49 1 40 19 50 1 41 20 51 1 42 20 52 1 43 20 53 1 44 21 22 2 45 21 23 am 46 23 27 1 47 23 24 1 48 24 25 1 49 24 54 1 50 24 55 1 51 25 26 1 52 25 56 1 53 25 57 1 54 26 27 1 55 26 58 1 56 26 59 1 57 27 28 1 58 27 29 1 59 29 30 1 60 29 60 1 61 29 61 1 62 30 62 1 @MOLECULE ZINC18847034 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3896 0.0097 C.ar 1 <0> -0.0902 2 C2 1.1691 2.0940 0.0021 C.ar 1 <0> -0.1446 3 C3 2.3804 1.4164 -0.0135 C.ar 1 <0> 0.1115 4 C4 2.4025 0.0286 -0.0216 C.ar 1 <0> -0.1436 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0710 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0389 7 C7 -1.2714 -0.7647 0.0106 C.2 1 <0> -0.2424 8 C8 -2.1312 -0.6984 -1.0395 C.2 1 <0> 0.1320 9 O1 -3.2792 -1.3783 -1.0768 O.3 1 <0> -0.2161 10 C9 -3.8134 -1.9293 0.0301 C.ar 1 <0> 0.1584 11 C10 -5.1368 -2.3510 0.0428 C.ar 1 <0> -0.1704 12 C11 -5.6660 -2.9233 1.1868 C.ar 1 <0> 0.1737 13 C12 -4.8838 -3.0822 2.3291 C.ar 1 <0> -0.1705 14 C13 -3.5815 -2.6701 2.3350 C.ar 1 <0> -0.0140 15 C14 -3.0361 -2.0875 1.1913 C.ar 1 <0> -0.2284 16 C15 -1.6365 -1.6187 1.1568 C.2 1 <0> 0.4311 17 O2 -0.8326 -1.9150 2.0240 O.2 1 <0> -0.4478 18 O3 -6.9599 -3.3335 1.1962 O.3 1 <0> -0.4913 19 O4 3.5472 2.1133 -0.0214 O.3 1 <0> -0.4998 20 H1 -0.9590 1.9174 0.0260 H 1 <0> 0.1287 21 H2 1.1551 3.1739 0.0081 H 1 <0> 0.1325 22 H3 3.3466 -0.4958 -0.0346 H 1 <0> 0.1325 23 H4 1.2380 -1.7614 -0.0204 H 1 <0> 0.1281 24 H5 -1.8752 -0.0690 -1.8790 H 1 <0> 0.2014 25 H6 -5.7514 -2.2323 -0.8373 H 1 <0> 0.1516 26 H7 -5.3090 -3.5334 3.2135 H 1 <0> 0.1442 27 H8 -2.9771 -2.7942 3.2214 H 1 <0> 0.1474 28 H9 -7.0838 -4.2506 0.9156 H 1 <0> 0.4028 29 H10 3.8936 2.3103 0.8597 H 1 <0> 0.3933 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 24 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 25 1 22 12 13 ar 23 12 18 1 24 13 14 ar 25 13 26 1 26 14 15 ar 27 14 27 1 28 15 16 1 29 16 17 2 30 18 28 1 31 19 29 1 @MOLECULE ZINC01532629 31 32 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.4990 -3.1360 -2.8038 C.2 1 <0> -0.3136 2 C2 0.6254 -2.3850 -1.6889 C.2 1 <0> 0.1882 3 N1 1.2651 -1.1772 -1.7543 N.am 1 <0> -0.5372 4 C3 1.7783 -0.7357 -2.9170 C.2 1 <0> 0.6694 5 O1 2.3470 0.3385 -2.9517 O.2 1 <0> -0.4549 6 N2 1.6708 -1.4661 -4.0424 N.am 1 <0> -0.6654 7 H1 2.0579 -1.1225 -4.8980 H 1 <0> 0.4360 8 C4 1.0432 -2.6593 -4.0208 C.2 1 <0> 0.5533 9 O2 0.9451 -3.3207 -5.0386 O.2 1 <0> -0.5380 10 C5 1.3978 -0.3599 -0.5457 C.3 1 <0> 0.2896 11 H2 1.9646 -0.9045 0.2094 H 1 <0> 0.1038 12 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1992 13 C7 -0.0189 1.5439 0.0105 C.3 1 <0> 0.0766 14 H3 -0.5138 1.9311 -0.8801 H 1 <0> 0.0816 15 C8 1.4920 1.8892 -0.0020 C.3 1 <0> 0.0826 16 H4 1.9095 1.8219 1.0026 H 1 <0> 0.0905 17 O3 2.0620 0.8760 -0.8584 O.3 1 <0> -0.3013 18 C9 1.7213 3.2829 -0.5901 C.3 1 <0> 0.1442 19 O4 3.1051 3.6232 -0.4835 O.3 1 <0> -0.7519 20 P1 3.7066 5.0229 -1.0041 P.3 1 <0> 2.1352 21 O5 2.9676 6.1412 -0.3767 O.2 1 <0> -1.1672 22 O6 -0.6453 2.0389 1.1957 O.3 1 <0> -0.5437 23 H5 -0.0071 -4.0894 -2.7670 H 1 <0> 0.1666 24 H6 0.2198 -2.7340 -0.7507 H 1 <0> 0.1738 25 H7 -0.1216 -0.3929 1.0128 H 1 <0> 0.1011 26 H8 -0.7760 -0.3926 -0.6550 H 1 <0> 0.0868 27 H9 1.4257 3.2878 -1.6392 H 1 <0> 0.0430 28 H10 1.1247 4.0115 -0.0411 H 1 <0> 0.0558 29 H11 -1.5696 1.7718 1.2930 H 1 <0> 0.3739 30 O7 5.2638 5.1188 -0.6068 O.3 1 <0> -1.1807 31 O8 3.5547 5.1102 -2.6045 O.3 1 <0> -1.1988 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC04097698 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4055 1.4026 -0.0293 C.ar 1 <0> -0.1168 2 C2 1.1872 2.0921 0.0060 C.ar 1 <0> -0.0576 3 C3 -0.0167 1.3776 0.0386 C.ar 1 <0> -0.1097 4 C4 0.0017 -0.0039 0.0357 C.ar 1 <0> 0.0926 5 C5 1.2157 -0.6860 0.0004 C.ar 1 <0> 0.0716 6 C6 2.4154 0.0210 -0.0320 C.ar 1 <0> 0.0952 7 O1 3.5980 -0.6496 -0.0668 O.3 1 <0> -0.4874 8 O2 1.2296 -2.0451 -0.0019 O.3 1 <0> -0.4796 9 O3 -1.1669 -0.6987 0.0677 O.3 1 <0> -0.4828 10 C7 1.1722 3.5601 0.0095 C.2 1 <0> -0.0168 11 C8 2.3368 4.2504 0.1045 C.2 1 <0> -0.0345 12 C9 2.4744 5.7090 0.2336 C.2 1 <0> 0.4199 13 O4 1.5846 6.5413 0.2771 O.2 1 <0> -0.4077 14 C10 3.9264 5.9389 0.2990 C.ar 1 <0> -0.3057 15 C11 4.7087 7.0949 0.4221 C.ar 1 <0> 0.2397 16 C12 6.0871 6.9871 0.4559 C.ar 1 <0> -0.2117 17 C13 6.6878 5.7368 0.3679 C.ar 1 <0> 0.2031 18 C14 5.9186 4.5895 0.2459 C.ar 1 <0> -0.1783 19 C15 4.5333 4.6756 0.2101 C.ar 1 <0> 0.1708 20 O5 3.5829 3.7211 0.1036 O.3 1 <0> -0.2059 21 O6 8.0411 5.6379 0.4012 O.3 1 <0> -0.4862 22 O7 4.1173 8.3130 0.5072 O.3 1 <0> -0.4832 23 H1 3.3360 1.9500 -0.0590 H 1 <0> 0.1590 24 H2 -0.9584 1.9058 0.0663 H 1 <0> 0.1454 25 H3 3.9652 -0.8450 0.8062 H 1 <0> 0.3969 26 H4 1.2087 -2.4372 -0.8856 H 1 <0> 0.3931 27 H5 -1.5300 -0.8981 -0.8061 H 1 <0> 0.3922 28 H6 0.2344 4.0907 -0.0636 H 1 <0> 0.1710 29 H7 6.6963 7.8739 0.5503 H 1 <0> 0.1524 30 H8 6.3992 3.6247 0.1782 H 1 <0> 0.1507 31 H9 8.4061 5.5342 1.2906 H 1 <0> 0.4051 32 H10 3.9181 8.5912 1.4117 H 1 <0> 0.4050 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 27 1 16 10 11 2 17 10 28 1 18 11 20 1 19 11 12 1 20 12 13 2 21 12 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 22 1 26 16 17 ar 27 16 29 1 28 17 18 ar 29 17 21 1 30 18 19 ar 31 18 30 1 32 19 20 1 33 21 31 1 34 22 32 1 @MOLECULE ZINC00968328 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0553 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5905 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1145 4 C3 -1.4105 -1.0203 1.7205 C.3 1 <0> 0.0303 5 O1 -2.0465 -1.8923 0.7840 O.3 1 <0> -0.3206 6 C4 -3.3348 -2.2400 1.0412 C.ar 1 <0> 0.1254 7 C5 -3.9756 -1.7474 2.1688 C.ar 1 <0> -0.2022 8 C6 -5.2854 -2.1021 2.4278 C.ar 1 <0> -0.0584 9 C7 -5.9575 -2.9475 1.5646 C.ar 1 <0> -0.1223 10 C8 -5.3210 -3.4402 0.4404 C.ar 1 <0> -0.0671 11 C9 -4.0133 -3.0837 0.1736 C.ar 1 <0> -0.1480 12 C10 -7.3862 -3.3331 1.8499 C.3 1 <0> -0.0555 13 C11 -8.3282 -2.3252 1.1885 C.3 1 <0> -0.0698 14 H1 -8.1156 -2.2277 0.1239 H 1 <0> 0.1599 15 C12 -9.7865 -2.6882 1.4311 C.2 1 <0> 0.5294 16 O2 -10.2728 -3.7226 1.0268 O.2 1 <0> -0.4537 17 N2 -10.4863 -1.7976 2.1136 N.am 1 <0> -0.6890 18 C13 -9.9701 -0.6427 2.5734 C.2 1 <0> 0.5656 19 O3 -10.5320 0.2306 3.2056 O.2 1 <0> -0.4105 20 S1 -8.2649 -0.6922 2.0368 S.3 1 <0> -0.1557 21 C14 0.0000 -0.6925 -1.2055 C.ar 1 <0> 0.4451 22 C15 0.0132 -2.0839 -1.2060 C.ar 1 <0> -0.1767 23 C16 0.0110 -2.7560 -2.4146 C.ar 1 <0> 0.0305 24 C17 -0.0044 -2.0117 -3.5870 C.ar 1 <0> -0.1669 25 C18 -0.0170 -0.6335 -3.5127 C.ar 1 <0> 0.1392 26 N3 -0.0200 -0.0186 -2.3450 N.ar 1 <0> -0.5042 27 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0864 28 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0733 29 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1059 30 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.1083 31 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.1286 32 H7 -1.3961 -1.4911 2.7035 H 1 <0> 0.0921 33 H8 -1.9619 -0.0816 1.7754 H 1 <0> 0.0744 34 H9 -3.4507 -1.0876 2.8437 H 1 <0> 0.1290 35 H10 -5.7846 -1.7188 3.3055 H 1 <0> 0.1345 36 H11 -5.8481 -4.1007 -0.2321 H 1 <0> 0.1360 37 H12 -3.5179 -3.4652 -0.7070 H 1 <0> 0.1294 38 H13 -7.5805 -4.3285 1.4504 H 1 <0> 0.1089 39 H14 -7.5539 -3.3347 2.9269 H 1 <0> 0.0935 40 H15 -11.4209 -1.9864 2.2920 H 1 <0> 0.4214 41 H16 0.0254 -2.6314 -0.2752 H 1 <0> 0.1792 42 H17 0.0214 -3.8355 -2.4461 H 1 <0> 0.1727 43 H18 -0.0062 -2.5062 -4.5471 H 1 <0> 0.1794 44 H19 -0.0287 -0.0508 -4.4219 H 1 <0> 0.2048 45 H20 -0.0329 0.9510 -2.3209 H 1 <0> 0.4381 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 21 1 7 3 4 1 8 3 30 1 9 3 31 1 10 4 5 1 11 4 32 1 12 4 33 1 13 5 6 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 34 1 18 8 9 ar 19 8 35 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 2 32 15 17 am 33 17 18 am 34 17 40 1 35 18 19 2 36 18 20 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 41 1 41 23 24 ar 42 23 42 1 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 47 26 45 1 @MOLECULE ZINC04096710 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0159 -0.1795 0.1014 C.3 1 <0> -0.1551 2 C2 -0.3271 -1.5980 -0.3578 C.3 1 <0> -0.0844 3 H1 -1.4100 -1.7126 -0.4054 H 1 <0> 0.0755 4 C3 0.2497 -2.6091 0.6352 C.3 1 <0> -0.1175 5 C4 -0.4414 -2.4441 1.9903 C.3 1 <0> -0.1214 6 C5 0.1354 -3.4551 2.9833 C.3 1 <0> -0.1150 7 C6 -0.5556 -3.2902 4.3383 C.3 1 <0> -0.0982 8 C7 -2.0356 -3.6541 4.2038 C.3 1 <0> -0.1493 9 C8 0.1055 -4.2135 5.3637 C.3 1 <0> -0.1490 10 C9 0.2732 -1.8447 -1.7434 C.3 1 <0> -0.0724 11 H2 1.3474 -1.6604 -1.7273 H 1 <0> 0.0685 12 C10 -0.0158 -3.2956 -2.2031 C.3 1 <0> -0.1203 13 C11 -0.7819 -3.1840 -3.5496 C.3 1 <0> -0.1160 14 C12 -0.3565 -1.8082 -4.0732 C.3 1 <0> -0.0826 15 H3 0.6592 -1.8494 -4.4666 H 1 <0> 0.0696 16 C13 -0.4011 -0.9500 -2.7784 C.3 1 <0> -0.0538 17 C14 0.2823 0.3689 -3.0818 C.3 1 <0> -0.1062 18 C15 -0.5609 1.0868 -4.1493 C.3 1 <0> -0.1178 19 C16 -0.7170 0.2308 -5.4013 C.3 1 <0> -0.0668 20 H4 0.2634 0.0906 -5.8567 H 1 <0> 0.0705 21 C17 -1.2881 -1.1667 -5.0844 C.3 1 <0> -0.0689 22 H5 -2.2832 -1.0600 -4.6526 H 1 <0> 0.0880 23 C18 -1.3441 -2.0049 -6.3623 C.3 1 <0> -0.1408 24 C19 -2.2468 -1.3131 -7.3859 C.3 1 <0> 0.0847 25 H6 -2.2884 -1.9111 -8.2963 H 1 <0> 0.0517 26 C20 -1.6832 0.0716 -7.7110 C.3 1 <0> 0.1564 27 C21 -1.6319 0.9331 -6.4052 C.3 1 <0> -0.0229 28 C22 -1.0632 2.3153 -6.7327 C.3 1 <0> -0.1086 29 C23 -1.9741 3.0169 -7.7418 C.3 1 <0> -0.1495 30 C24 -2.0553 2.1831 -9.0221 C.3 1 <0> 0.1084 31 H7 -1.0580 2.0727 -9.4479 H 1 <0> 0.0532 32 C25 -2.5858 0.7635 -8.7340 C.3 1 <0> -0.1358 33 O1 -2.9059 2.8390 -9.9647 O.3 1 <0> -0.5708 34 C26 -3.0301 1.0845 -5.8026 C.3 1 <0> -0.1462 35 O2 -0.3679 -0.0652 -8.2526 O.3 1 <0> -0.5452 36 O3 -3.5625 -1.1766 -6.8453 O.3 1 <0> -0.5475 37 C27 -1.8555 -0.6981 -2.3756 C.3 1 <0> -0.1516 38 H8 1.0973 -0.0795 0.1955 H 1 <0> 0.0511 39 H9 -0.3530 0.5387 -0.6309 H 1 <0> 0.0629 40 H10 -0.4521 0.0130 1.0668 H 1 <0> 0.0528 41 H11 0.0827 -3.6198 0.2629 H 1 <0> 0.0628 42 H12 1.3197 -2.4361 0.7496 H 1 <0> 0.0580 43 H13 -0.2744 -1.4334 2.3626 H 1 <0> 0.0618 44 H14 -1.5114 -2.6171 1.8759 H 1 <0> 0.0618 45 H15 -0.0315 -4.4659 2.6110 H 1 <0> 0.0598 46 H16 1.2055 -3.2822 3.0977 H 1 <0> 0.0595 47 H17 -0.4645 -2.2556 4.6691 H 1 <0> 0.0675 48 H18 -2.5279 -3.5366 5.1691 H 1 <0> 0.0519 49 H19 -2.5065 -2.9963 3.4733 H 1 <0> 0.0563 50 H20 -2.1267 -4.6887 3.8730 H 1 <0> 0.0530 51 H21 1.1598 -3.9543 5.4595 H 1 <0> 0.0532 52 H22 -0.3868 -4.0960 6.3291 H 1 <0> 0.0534 53 H23 0.0143 -5.2481 5.0329 H 1 <0> 0.0534 54 H24 0.9200 -3.8353 -2.3487 H 1 <0> 0.0595 55 H25 -0.6319 -3.8068 -1.4634 H 1 <0> 0.0658 56 H26 -0.4711 -3.9711 -4.2366 H 1 <0> 0.0593 57 H27 -1.8588 -3.2177 -3.3845 H 1 <0> 0.0653 58 H28 0.3326 0.9768 -2.1784 H 1 <0> 0.0662 59 H29 1.2869 0.1867 -3.4635 H 1 <0> 0.0597 60 H30 -1.5475 1.3023 -3.7391 H 1 <0> 0.0678 61 H31 -0.0743 2.0248 -4.4168 H 1 <0> 0.0602 62 H32 -0.3401 -2.1077 -6.7738 H 1 <0> 0.0755 63 H33 -1.7455 -2.9919 -6.1322 H 1 <0> 0.0644 64 H34 -1.0056 2.9097 -5.8208 H 1 <0> 0.0679 65 H35 -0.0657 2.2061 -7.1584 H 1 <0> 0.0694 66 H36 -2.9714 3.1268 -7.3159 H 1 <0> 0.0723 67 H37 -1.5681 4.0014 -7.9746 H 1 <0> 0.0631 68 H38 -2.6295 0.1645 -9.6437 H 1 <0> 0.0683 69 H39 -3.5887 0.8697 -8.3205 H 1 <0> 0.0880 70 H40 -2.6047 3.7223 -10.2182 H 1 <0> 0.3783 71 H41 -2.9992 1.8113 -4.9909 H 1 <0> 0.0491 72 H42 -3.7220 1.4279 -6.5717 H 1 <0> 0.0565 73 H43 -3.3652 0.1220 -5.4160 H 1 <0> 0.0871 74 H44 -0.3298 -0.5872 -9.0658 H 1 <0> 0.3748 75 H45 -3.9827 -2.0168 -6.6161 H 1 <0> 0.3736 76 H46 -1.8817 -0.1101 -1.4582 H 1 <0> 0.0589 77 H47 -2.3637 -0.1532 -3.1711 H 1 <0> 0.0634 78 H48 -2.3571 -1.6516 -2.2104 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 54 1 31 12 55 1 32 13 14 1 33 13 56 1 34 13 57 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 37 1 40 17 18 1 41 17 58 1 42 17 59 1 43 18 19 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 62 1 53 23 63 1 54 24 25 1 55 24 26 1 56 24 36 1 57 26 32 1 58 26 27 1 59 26 35 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 36 75 1 79 37 76 1 80 37 77 1 81 37 78 1 @MOLECULE ZINC13537677 16 15 0 0 0 SMALL USER_CHARGES (3E)-buta-1,3-diene-1,1,4-tricarboxylic acid @ATOM 1 C1 -2.5889 1.2380 0.7103 C.2 1 <0> -0.0734 2 C2 -1.4266 1.9033 0.8929 C.2 1 <0> -0.2426 3 C3 -0.2367 1.1863 1.3811 C.2 1 <0> 0.4899 4 O1 -0.2998 -0.0032 1.6198 O.co2 1 <0> -0.6384 5 C4 -3.7341 1.9282 0.2404 C.2 1 <0> -0.1107 6 C5 -4.8793 1.2294 -0.0721 C.2 1 <0> -0.1628 7 C6 -4.8642 -0.2437 -0.0804 C.2 1 <0> 0.4853 8 O2 -3.8208 -0.8416 0.0940 O.co2 1 <0> -0.6421 9 C7 -6.1192 1.9552 -0.3980 C.2 1 <0> 0.4912 10 O3 -6.1317 3.1702 -0.3912 O.co2 1 <0> -0.6770 11 H1 -2.6449 0.1806 0.9225 H 1 <0> 0.1719 12 H2 -1.3706 2.9608 0.6806 H 1 <0> 0.0822 13 H3 -3.7090 3.0019 0.1273 H 1 <0> 0.0999 14 O4 0.9240 1.8487 1.5579 O.co2 1 <0> -0.8055 15 O5 -6.0076 -0.9282 -0.2814 O.co2 1 <0> -0.7365 16 O6 -7.2397 1.2714 -0.7037 O.co2 1 <0> -0.7313 @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 14 1 8 5 6 2 9 5 13 1 10 6 7 1 11 6 9 1 12 7 8 2 13 7 15 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC08844373 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0260 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3166 3 C2 0.6259 -0.6184 1.0416 C.ar 1 <0> 0.1334 4 C3 1.2018 0.1413 2.0504 C.ar 1 <0> -0.2085 5 C4 1.8360 -0.4792 3.1065 C.ar 1 <0> -0.0662 6 C5 1.8977 -1.8706 3.1602 C.ar 1 <0> -0.0675 7 C6 1.3180 -2.6307 2.1458 C.ar 1 <0> -0.0474 8 C7 0.6807 -2.0044 1.0951 C.ar 1 <0> -0.1501 9 C8 2.5794 -2.5411 4.2943 C.2 1 <0> -0.2343 10 C9 2.0923 -2.4417 5.5590 C.2 1 <0> 0.1252 11 O2 2.6672 -3.0418 6.6033 O.3 1 <0> -0.2164 12 C10 3.9219 -3.5276 6.5400 C.ar 1 <0> 0.1765 13 C11 4.6129 -3.8569 7.6991 C.ar 1 <0> -0.1759 14 C12 5.8984 -4.3634 7.6138 C.ar 1 <0> 0.1878 15 C13 6.5089 -4.5476 6.3748 C.ar 1 <0> -0.2079 16 C14 5.8454 -4.2251 5.2251 C.ar 1 <0> 0.0083 17 C15 4.5513 -3.7103 5.2957 C.ar 1 <0> -0.2493 18 C16 3.8013 -3.3393 4.0793 C.2 1 <0> 0.4320 19 O3 4.1704 -3.6688 2.9653 O.2 1 <0> -0.4511 20 O4 6.5711 -4.6834 8.7485 O.3 1 <0> -0.3131 21 C17 7.8939 -5.2015 8.5942 C.3 1 <0> 0.2135 22 H1 8.4909 -4.5046 8.0060 H 1 <0> 0.1201 23 C18 8.5343 -5.3852 9.9726 C.3 1 <0> 0.0663 24 H2 9.5574 -5.7420 9.8543 H 1 <0> 0.1036 25 C19 7.7236 -6.4107 10.7710 C.3 1 <0> 0.0838 26 H3 6.7143 -6.0320 10.9322 H 1 <0> 0.0822 27 C20 7.6591 -7.7213 9.9807 C.3 1 <0> 0.0900 28 H4 7.0376 -8.4392 10.5160 H 1 <0> 0.0849 29 C21 7.0526 -7.4474 8.6020 C.3 1 <0> 0.1004 30 H5 6.0325 -7.0816 8.7198 H 1 <0> 0.0898 31 O5 7.8367 -6.4628 7.9249 O.3 1 <0> -0.3526 32 C22 7.0397 -8.7404 7.7842 C.3 1 <0> 0.0888 33 O6 6.3689 -8.5124 6.5432 O.3 1 <0> -0.5654 34 O7 8.9771 -8.2516 9.8271 O.3 1 <0> -0.5489 35 O8 8.3546 -6.6416 12.0322 O.3 1 <0> -0.5590 36 O9 8.5414 -4.1358 10.6662 O.3 1 <0> -0.5506 37 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0565 38 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.1015 39 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0565 40 H9 1.1536 1.2194 2.0082 H 1 <0> 0.1311 41 H10 2.2845 0.1125 3.8908 H 1 <0> 0.1262 42 H11 1.3642 -3.7090 2.1846 H 1 <0> 0.1307 43 H12 0.2278 -2.5928 0.3108 H 1 <0> 0.1343 44 H13 1.2030 -1.8521 5.7261 H 1 <0> 0.1994 45 H14 4.1486 -3.7179 8.6642 H 1 <0> 0.1507 46 H15 7.5111 -4.9467 6.3232 H 1 <0> 0.1466 47 H16 6.3209 -4.3680 4.2660 H 1 <0> 0.1446 48 H17 8.0642 -9.0580 7.5905 H 1 <0> 0.0686 49 H18 6.5176 -9.5179 8.3420 H 1 <0> 0.0642 50 H19 6.3230 -9.2914 5.9720 H 1 <0> 0.3846 51 H20 9.4232 -8.4447 10.6630 H 1 <0> 0.3894 52 H21 8.4342 -5.8506 12.5828 H 1 <0> 0.3950 53 H22 9.0344 -3.4376 10.2138 H 1 <0> 0.3884 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 42 1 16 8 43 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 44 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 45 1 26 14 15 ar 27 14 20 1 28 15 16 ar 29 15 46 1 30 16 17 ar 31 16 47 1 32 17 18 1 33 18 19 2 34 20 21 1 35 21 22 1 36 21 31 1 37 21 23 1 38 23 24 1 39 23 25 1 40 23 36 1 41 25 26 1 42 25 27 1 43 25 35 1 44 27 28 1 45 27 29 1 46 27 34 1 47 29 30 1 48 29 31 1 49 29 32 1 50 32 33 1 51 32 48 1 52 32 49 1 53 33 50 1 54 34 51 1 55 35 52 1 56 36 53 1 @MOLECULE ZINC00968330 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0556 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5910 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1145 4 C3 -1.4105 -1.0203 1.7205 C.3 1 <0> 0.0306 5 O1 -2.0465 -1.8923 0.7840 O.3 1 <0> -0.3203 6 C4 -3.3348 -2.2400 1.0412 C.ar 1 <0> 0.1254 7 C5 -3.9756 -1.7474 2.1688 C.ar 1 <0> -0.2040 8 C6 -5.2854 -2.1021 2.4278 C.ar 1 <0> -0.0654 9 C7 -5.9575 -2.9475 1.5646 C.ar 1 <0> -0.1221 10 C8 -5.3210 -3.4402 0.4404 C.ar 1 <0> -0.0603 11 C9 -4.0133 -3.0837 0.1736 C.ar 1 <0> -0.1461 12 C10 -7.3862 -3.3331 1.8499 C.3 1 <0> -0.0555 13 C11 -8.3282 -2.3252 1.1885 C.3 1 <0> -0.0697 14 H1 -8.0909 -1.3060 1.4933 H 1 <0> 0.1596 15 C12 -9.7859 -2.6623 1.4695 C.2 1 <0> 0.5292 16 O2 -10.2448 -2.6686 2.5917 O.2 1 <0> -0.4534 17 N2 -10.5170 -2.9474 0.4052 N.am 1 <0> -0.6890 18 C13 -10.0318 -2.9469 -0.8502 C.2 1 <0> 0.5657 19 O3 -10.6238 -3.1938 -1.8830 O.2 1 <0> -0.4109 20 S1 -8.3132 -2.4970 -0.6448 S.3 1 <0> -0.1554 21 C14 0.0000 -0.6925 -1.2055 C.ar 1 <0> 0.4449 22 C15 0.0132 -2.0839 -1.2060 C.ar 1 <0> -0.1767 23 C16 0.0110 -2.7560 -2.4146 C.ar 1 <0> 0.0308 24 C17 -0.0044 -2.0117 -3.5870 C.ar 1 <0> -0.1664 25 C18 -0.0170 -0.6335 -3.5127 C.ar 1 <0> 0.1393 26 N3 -0.0200 -0.0186 -2.3450 N.ar 1 <0> -0.5040 27 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0863 28 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0733 29 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1054 30 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.1083 31 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.1284 32 H7 -1.3961 -1.4911 2.7035 H 1 <0> 0.0918 33 H8 -1.9619 -0.0816 1.7754 H 1 <0> 0.0738 34 H9 -3.4507 -1.0876 2.8437 H 1 <0> 0.1287 35 H10 -5.7846 -1.7188 3.3055 H 1 <0> 0.1320 36 H11 -5.8481 -4.1007 -0.2321 H 1 <0> 0.1384 37 H12 -3.5179 -3.4652 -0.7070 H 1 <0> 0.1298 38 H13 -7.5805 -4.3285 1.4504 H 1 <0> 0.0942 39 H14 -7.5539 -3.3347 2.9269 H 1 <0> 0.1083 40 H15 -11.4523 -3.1688 0.5362 H 1 <0> 0.4215 41 H16 0.0254 -2.6314 -0.2752 H 1 <0> 0.1791 42 H17 0.0214 -3.8355 -2.4461 H 1 <0> 0.1728 43 H18 -0.0062 -2.5062 -4.5471 H 1 <0> 0.1796 44 H19 -0.0287 -0.0508 -4.4219 H 1 <0> 0.2049 45 H20 -0.0329 0.9510 -2.3209 H 1 <0> 0.4380 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 21 1 7 3 4 1 8 3 30 1 9 3 31 1 10 4 5 1 11 4 32 1 12 4 33 1 13 5 6 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 34 1 18 8 9 ar 19 8 35 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 2 32 15 17 am 33 17 18 am 34 17 40 1 35 18 19 2 36 18 20 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 41 1 41 23 24 ar 42 23 42 1 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 47 26 45 1 @MOLECULE ZINC04021773 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3568 0.0095 C.ar 1 <0> -0.1050 2 C2 1.1685 2.0903 0.0021 C.ar 1 <0> -0.1268 3 C3 2.3786 1.4667 -0.0127 C.ar 1 <0> -0.0869 4 C4 2.4373 0.0638 -0.0208 C.ar 1 <0> -0.0657 5 C5 1.2329 -0.6827 -0.0133 C.ar 1 <0> -0.0222 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1142 7 C7 1.2917 -2.0866 -0.0208 C.ar 1 <0> -0.1411 8 C8 2.5010 -2.7126 -0.0352 C.ar 1 <0> -0.0756 9 C9 3.6868 -1.9838 -0.0426 C.ar 1 <0> -0.1958 10 C10 3.6713 -0.6172 -0.0357 C.ar 1 <0> 0.1414 11 O1 4.8369 0.0798 -0.0435 O.3 1 <0> -0.2913 12 C11 6.0470 -0.6800 -0.0585 C.3 1 <0> 0.2249 13 H1 6.0112 -1.4364 0.7255 H 1 <0> 0.0692 14 C12 7.2376 0.2512 0.1846 C.3 1 <0> 0.0666 15 H2 7.1498 0.7045 1.1720 H 1 <0> 0.0731 16 C13 8.5346 -0.5601 0.1072 C.3 1 <0> 0.0797 17 H3 8.5440 -1.3090 0.8990 H 1 <0> 0.0803 18 C14 8.6088 -1.2547 -1.2560 C.3 1 <0> 0.0903 19 H4 9.5016 -1.8784 -1.2989 H 1 <0> 0.0757 20 C15 7.3653 -2.1278 -1.4435 C.3 1 <0> 0.1115 21 H5 7.3467 -2.9032 -0.6777 H 1 <0> 0.0805 22 O2 6.1939 -1.3173 -1.3292 O.3 1 <0> -0.3605 23 C16 7.4026 -2.7785 -2.8277 C.3 1 <0> 0.0897 24 O3 6.3041 -3.6830 -2.9587 O.3 1 <0> -0.5680 25 O4 8.6634 -0.2709 -2.2910 O.3 1 <0> -0.5282 26 O5 9.6548 0.3135 0.2621 O.3 1 <0> -0.5458 27 O6 7.2536 1.2758 -0.8114 O.3 1 <0> -0.5206 28 H6 -0.9633 1.8759 0.0259 H 1 <0> 0.1248 29 H7 1.1262 3.1695 0.0079 H 1 <0> 0.1247 30 H8 3.2887 2.0480 -0.0187 H 1 <0> 0.1292 31 H9 -0.9241 -0.5596 0.0082 H 1 <0> 0.1303 32 H10 0.3810 -2.6672 -0.0149 H 1 <0> 0.1293 33 H11 2.5405 -3.7919 -0.0406 H 1 <0> 0.1261 34 H12 4.6324 -2.5056 -0.0537 H 1 <0> 0.1279 35 H13 7.3312 -2.0067 -3.5941 H 1 <0> 0.0698 36 H14 8.3387 -3.3240 -2.9476 H 1 <0> 0.0646 37 H15 6.2647 -4.1327 -3.8139 H 1 <0> 0.3844 38 H16 9.4257 0.3211 -2.2310 H 1 <0> 0.3853 39 H17 9.6677 0.7914 1.1027 H 1 <0> 0.3872 40 H18 6.4588 1.8264 -0.8221 H 1 <0> 0.3813 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 31 1 13 7 8 ar 14 7 32 1 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 34 1 19 10 11 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC04672223 27 27 0 0 0 SMALL USER_CHARGES 2-(3-phenylpropanoylamino)acetic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1290 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1196 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1169 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0770 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1169 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1196 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.0654 8 C8 -0.0912 5.8648 -1.4085 C.3 1 <0> -0.1331 9 C9 -0.1117 7.3716 -1.4001 C.2 1 <0> 0.5028 10 O1 -0.1098 7.9723 -0.3465 O.2 1 <0> -0.5595 11 N1 -0.1320 8.0518 -2.5635 N.am 1 <0> -0.7059 12 C10 -0.1518 9.5166 -2.5554 C.3 1 <0> 0.0753 13 C11 -0.1722 10.0265 -3.9734 C.2 1 <0> 0.4587 14 O2 -0.1704 9.2464 -4.8960 O.co2 1 <0> -0.6360 15 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1183 16 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1199 17 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1223 18 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1223 19 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1199 20 H6 -0.9604 5.6955 0.5554 H 1 <0> 0.0800 21 H7 0.8193 5.7197 0.5385 H 1 <0> 0.0800 22 H8 0.7987 5.5164 -1.9327 H 1 <0> 0.0921 23 H9 -0.9811 5.4922 -1.9158 H 1 <0> 0.0921 24 H10 -0.1334 7.5713 -3.4062 H 1 <0> 0.4076 25 H11 -1.0417 9.8650 -2.0312 H 1 <0> 0.0725 26 H12 0.7380 9.8892 -2.0480 H 1 <0> 0.0725 27 O3 -0.1925 11.3474 -4.2113 O.co2 1 <0> -0.7575 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 20 1 15 7 21 1 16 8 9 1 17 8 22 1 18 8 23 1 19 9 10 2 20 9 11 am 21 11 12 1 22 11 24 1 23 12 13 1 24 12 25 1 25 12 26 1 26 13 14 2 27 13 27 1 @MOLECULE ZINC12494498 22 21 0 0 0 SMALL USER_CHARGES methyl 2-(but-3-enoylamino)acetate @ATOM 1 C1 2.3672 1.1168 -0.0145 C.3 1 <0> 0.0355 2 O1 1.1389 1.8910 0.0013 O.3 1 <0> -0.3525 3 C2 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4594 4 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5043 5 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.1261 6 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7284 7 C4 -3.7066 1.4046 0.0273 C.2 1 <0> 0.5216 8 O3 -3.9444 2.5939 0.0349 O.2 1 <0> -0.5308 9 C5 -4.8387 0.4099 0.0272 C.3 1 <0> -0.1119 10 C6 -6.1539 1.1456 0.0375 C.2 1 <0> -0.1396 11 C7 -7.0476 0.9025 -0.8890 C.2 1 <0> -0.1842 12 H1 2.4091 0.4836 0.8717 H 1 <0> 0.0666 13 H2 2.3921 0.4932 -0.9082 H 1 <0> 0.0665 14 H3 3.2225 1.7925 -0.0191 H 1 <0> 0.1071 15 H4 -1.3915 2.5607 0.9126 H 1 <0> 0.1149 16 H5 -1.4000 2.5704 -0.8673 H 1 <0> 0.1148 17 H6 -2.2398 0.0215 0.0128 H 1 <0> 0.4132 18 H7 -4.7767 -0.2111 -0.8664 H 1 <0> 0.1012 19 H8 -4.7682 -0.2208 0.9135 H 1 <0> 0.1071 20 H9 -6.3596 1.8732 0.8086 H 1 <0> 0.1172 21 H10 -6.8418 0.1748 -1.6601 H 1 <0> 0.0971 22 H11 -7.9901 1.4297 -0.8816 H 1 <0> 0.1032 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 15 1 10 5 16 1 11 6 7 am 12 6 17 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 2 19 10 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC00901320 18 19 0 0 0 SMALL USER_CHARGES 7-methylpurin-6-amine @ATOM 1 C1 -0.6505 1.4257 0.1336 C.3 1 <0> 0.0686 2 N1 -0.5164 -0.0328 0.1033 N.pl3 1 <0> -0.4708 3 C2 -0.7592 -0.8394 -0.9543 C.2 1 <0> 0.2943 4 N2 -0.5345 -2.0825 -0.6311 N.2 1 <0> -0.4902 5 C3 -0.1434 -2.1554 0.6551 C.ar 1 <0> 0.3172 6 C4 -0.1247 -0.8408 1.1499 C.ar 1 <0> -0.1302 7 C5 0.2508 -0.6312 2.4780 C.ar 1 <0> 0.4837 8 N3 0.5756 -1.6866 3.2203 N.ar 1 <0> -0.5768 9 C6 0.5460 -2.9082 2.7194 C.ar 1 <0> 0.3452 10 N4 0.1995 -3.1538 1.4752 N.ar 1 <0> -0.5218 11 N5 0.2841 0.6471 3.0113 N.pl3 1 <0> -0.8390 12 H1 0.3210 1.8838 -0.0515 H 1 <0> 0.0834 13 H2 -1.3540 1.7419 -0.6365 H 1 <0> 0.1022 14 H3 -1.0184 1.7365 1.1115 H 1 <0> 0.0824 15 H4 -1.0882 -0.5027 -1.9263 H 1 <0> 0.2271 16 H5 0.8171 -3.7372 3.3562 H 1 <0> 0.2062 17 H6 0.1439 1.4161 2.4369 H 1 <0> 0.4052 18 H7 0.4476 0.7731 3.9591 H 1 <0> 0.4131 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 ar 16 9 10 ar 17 9 16 1 18 11 17 1 19 11 18 1 @MOLECULE ZINC08656128 78 81 0 0 0 SMALL USER_CHARGES 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one @ATOM 1 C1 1.2128 4.9478 1.0827 C.3 1 <0> -0.1313 2 C2 0.2336 4.1837 1.9762 C.3 1 <0> -0.0066 3 C3 0.2529 2.7042 1.6153 C.3 1 <0> -0.1806 4 C4 -0.8634 1.9287 2.2846 C.3 1 <0> -0.2221 5 C5 -1.1294 2.5053 3.6713 C.3 1 <0> -0.1522 6 H1 -1.8706 3.2971 3.5632 H 1 <0> 0.2504 7 C6 0.1351 3.1319 4.1915 C.2 1 <0> -0.0308 8 C7 0.8262 2.6496 5.2141 C.2 1 <0> -0.2585 9 C8 0.4019 1.4050 5.8684 C.2 1 <0> 0.4007 10 O1 0.8216 1.0936 6.9633 O.2 1 <0> -0.4554 11 C9 -0.5941 0.5362 5.1245 C.3 1 <0> -0.1154 12 H2 -0.1316 0.0696 4.3706 H 1 <0> 0.0922 13 C10 -1.7033 1.4605 4.6079 C.3 1 <0> -0.0307 14 C11 -2.7630 0.6265 3.8859 C.3 1 <0> -0.1218 15 C12 -3.3548 -0.4014 4.8230 C.3 1 <0> 0.0796 16 H3 -4.1027 -0.9930 4.2952 H 1 <0> 0.0606 17 C13 -2.2495 -1.3228 5.3429 C.3 1 <0> 0.0742 18 H4 -1.7815 -1.8379 4.5040 H 1 <0> 0.0616 19 C14 -1.1984 -0.4926 6.0821 C.3 1 <0> -0.1005 20 O2 -2.8126 -2.2842 6.2377 O.3 1 <0> -0.5612 21 O3 -3.9698 0.2723 5.9230 O.3 1 <0> -0.5416 22 C15 -2.3682 2.1602 5.7950 C.3 1 <0> -0.1564 23 C16 0.6220 4.3736 3.4617 C.3 1 <0> 0.1528 24 C17 -0.2510 5.5719 3.9183 C.3 1 <0> -0.1457 25 C18 -1.5949 5.3081 3.1943 C.3 1 <0> -0.1324 26 C19 -1.1796 4.7615 1.8124 C.3 1 <0> -0.0676 27 H5 -1.1707 5.5679 1.0791 H 1 <0> 0.0897 28 C20 -2.1475 3.6618 1.3712 C.3 1 <0> 0.0887 29 C21 -3.3356 4.2910 0.6408 C.3 1 <0> -0.1708 30 C22 -1.4257 2.6939 0.4315 C.3 1 <0> -0.0742 31 H6 -0.8160 2.0057 1.0171 H 1 <0> 0.2530 32 C23 -2.4568 1.9018 -0.3750 C.3 1 <0> -0.1592 33 C24 -1.7411 0.8482 -1.2227 C.3 1 <0> -0.1403 34 C25 -2.7721 0.0562 -2.0293 C.3 1 <0> 0.1252 35 C26 -3.5445 1.0084 -2.9445 C.3 1 <0> -0.1424 36 C27 -2.0564 -0.9974 -2.8770 C.3 1 <0> -0.1810 37 O4 -3.6822 -0.5889 -1.1361 O.3 1 <0> -0.5595 38 O5 -0.5879 3.4317 -0.4605 O.3 1 <0> -0.5325 39 O6 -2.6161 2.9511 2.5190 O.3 1 <0> -0.5316 40 O7 2.0201 4.6068 3.6435 O.3 1 <0> -0.5354 41 H7 2.2183 4.5514 1.2234 H 1 <0> 0.0581 42 H8 1.1984 6.0048 1.3486 H 1 <0> 0.0479 43 H9 0.9192 4.8317 0.0394 H 1 <0> 0.0716 44 H10 0.1591 2.6011 0.5342 H 1 <0> 0.1656 45 H11 1.2035 2.2741 1.9306 H 1 <0> 0.0589 46 H12 -0.5789 0.8805 2.3763 H 1 <0> 0.0631 47 H13 -1.7667 2.0077 1.6797 H 1 <0> 0.1571 48 H14 1.7184 3.1577 5.5490 H 1 <0> 0.1248 49 H15 -3.5507 1.2822 3.5147 H 1 <0> 0.0925 50 H16 -2.3035 0.1006 3.0490 H 1 <0> 0.0772 51 H17 -0.4117 -1.1495 6.4530 H 1 <0> 0.0744 52 H18 -1.6667 0.0229 6.9206 H 1 <0> 0.0867 53 H19 -3.4883 -2.8472 5.8357 H 1 <0> 0.3784 54 H20 -4.3740 -0.3206 6.5711 H 1 <0> 0.3741 55 H21 -3.2249 2.7357 5.4443 H 1 <0> 0.0603 56 H22 -2.7023 1.4141 6.5160 H 1 <0> 0.0999 57 H23 -1.6511 2.8294 6.2705 H 1 <0> 0.0395 58 H24 -0.3861 5.5619 4.9998 H 1 <0> 0.0711 59 H25 0.1875 6.5155 3.5937 H 1 <0> 0.0806 60 H26 -2.1815 4.5670 3.7371 H 1 <0> 0.0988 61 H27 -2.1574 6.2353 3.0845 H 1 <0> 0.0701 62 H28 -2.9895 4.7574 -0.2815 H 1 <0> 0.0626 63 H29 -4.0676 3.5185 0.4049 H 1 <0> 0.0655 64 H30 -3.7962 5.0453 1.2788 H 1 <0> 0.0662 65 H31 -3.1509 1.4098 0.3063 H 1 <0> 0.0708 66 H32 -3.0070 2.5802 -1.0270 H 1 <0> 0.0740 67 H33 -1.0469 1.3403 -1.9040 H 1 <0> 0.0812 68 H34 -1.1908 0.1698 -0.5707 H 1 <0> 0.0633 69 H35 -2.8504 1.5005 -3.6257 H 1 <0> 0.0696 70 H36 -4.2791 0.4442 -3.5191 H 1 <0> 0.0611 71 H37 -4.0544 1.7591 -2.3405 H 1 <0> 0.0641 72 H38 -1.5062 -1.6758 -2.2250 H 1 <0> 0.0579 73 H39 -2.7910 -1.5617 -3.4516 H 1 <0> 0.0637 74 H40 -1.3623 -0.5054 -3.5583 H 1 <0> 0.0665 75 H41 -3.2607 -1.2086 -0.5250 H 1 <0> 0.3730 76 H42 -1.0645 4.0650 -1.0144 H 1 <0> 0.3506 77 H43 -2.6132 1.9897 2.4145 H 1 <0> 0.3913 78 H44 2.2819 4.7279 4.5665 H 1 <0> 0.3766 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 23 1 6 2 26 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 13 1 16 5 7 1 17 7 8 2 18 7 23 1 19 8 9 1 20 8 48 1 21 9 10 2 22 9 11 1 23 11 12 1 24 11 19 1 25 11 13 1 26 13 14 1 27 13 22 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 15 17 1 33 15 21 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 20 53 1 40 21 54 1 41 22 55 1 42 22 56 1 43 22 57 1 44 23 24 1 45 23 40 1 46 24 25 1 47 24 58 1 48 24 59 1 49 25 26 1 50 25 60 1 51 25 61 1 52 26 27 1 53 26 28 1 54 28 29 1 55 28 30 1 56 28 39 1 57 29 62 1 58 29 63 1 59 29 64 1 60 30 31 1 61 30 32 1 62 30 38 1 63 32 33 1 64 32 65 1 65 32 66 1 66 33 34 1 67 33 67 1 68 33 68 1 69 34 35 1 70 34 36 1 71 34 37 1 72 35 69 1 73 35 70 1 74 35 71 1 75 36 72 1 76 36 73 1 77 36 74 1 78 37 75 1 79 38 76 1 80 39 77 1 81 40 78 1 @MOLECULE ZINC03871295 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1265 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1211 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1165 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.0930 6 C6 -2.8275 -4.0999 0.0070 C.2 1 <0> -0.1409 7 C7 -3.4694 -4.7782 0.9522 C.2 1 <0> -0.1357 8 C8 -3.4495 -6.2492 0.9441 C.2 1 <0> -0.1137 9 C9 -4.0914 -6.9276 1.8892 C.2 1 <0> -0.1806 10 C10 -4.0709 -8.4344 1.8809 C.3 1 <0> 0.1351 11 H1 -3.4847 -8.7852 1.0316 H 1 <0> 0.1003 12 C11 -3.4420 -8.9431 3.1796 C.3 1 <0> -0.1467 13 C12 -3.3071 -10.4659 3.1187 C.3 1 <0> -0.1168 14 C13 -2.6782 -10.9746 4.4174 C.3 1 <0> -0.1187 15 C14 -2.5433 -12.4974 4.3564 C.3 1 <0> -0.1191 16 C15 -1.9143 -13.0061 5.6551 C.3 1 <0> -0.1203 17 C16 -1.7795 -14.5289 5.5942 C.3 1 <0> -0.0936 18 C17 -1.1505 -15.0375 6.8929 C.3 1 <0> -0.1838 19 C18 -1.0177 -16.5375 6.8328 C.2 1 <0> 0.4871 20 O1 -1.3914 -17.1435 5.8431 O.co2 1 <0> -0.6998 21 O2 -0.5365 -17.1450 7.7740 O.co2 1 <0> -0.7102 22 O3 -5.4076 -8.9283 1.7736 O.3 1 <0> -0.5553 23 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0532 24 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0530 25 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 26 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0609 27 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0611 28 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0612 29 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0613 30 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0632 31 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0634 32 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0663 33 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0729 34 H13 -2.2911 -4.6284 -0.7671 H 1 <0> 0.1112 35 H14 -4.0058 -4.2497 1.7263 H 1 <0> 0.1117 36 H15 -2.9131 -6.7778 0.1699 H 1 <0> 0.1138 37 H16 -4.6278 -6.3990 2.6634 H 1 <0> 0.1126 38 H17 -2.4560 -8.4957 3.3054 H 1 <0> 0.0713 39 H18 -4.0760 -8.6679 4.0225 H 1 <0> 0.0656 40 H19 -4.2931 -10.9132 2.9929 H 1 <0> 0.0684 41 H20 -2.6731 -10.7411 2.2758 H 1 <0> 0.0606 42 H21 -1.6922 -10.5272 4.5431 H 1 <0> 0.0578 43 H22 -3.3122 -10.6994 5.2602 H 1 <0> 0.0581 44 H23 -3.5293 -12.9447 4.2307 H 1 <0> 0.0603 45 H24 -1.9093 -12.7725 3.5136 H 1 <0> 0.0596 46 H25 -0.9284 -12.5587 5.7809 H 1 <0> 0.0534 47 H26 -2.5484 -12.7309 6.4980 H 1 <0> 0.0534 48 H27 -2.7654 -14.9762 5.4684 H 1 <0> 0.0573 49 H28 -1.1454 -14.8040 4.7513 H 1 <0> 0.0571 50 H29 -0.1645 -14.5902 7.0186 H 1 <0> 0.0538 51 H30 -1.7845 -14.7624 7.7357 H 1 <0> 0.0539 52 H31 -5.9873 -8.6548 2.4976 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 2 22 8 36 1 23 9 10 1 24 9 37 1 25 10 11 1 26 10 12 1 27 10 22 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 21 1 51 22 52 1 @MOLECULE ZINC00901316 15 15 0 0 0 SMALL USER_CHARGES 4-nitrobenzene-1,2-diol @ATOM 1 C1 -1.2194 1.7509 0.0173 C.ar 1 <0> -0.0123 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.2487 3 C3 1.1775 1.7847 0.0004 C.ar 1 <0> 0.2871 4 C4 1.1551 3.1764 0.0081 C.ar 1 <0> -0.0365 5 C5 -0.0572 3.8465 0.0234 C.ar 1 <0> -0.0385 6 C6 -1.2416 3.1328 0.0308 C.ar 1 <0> -0.1717 7 N1 -2.5360 3.8503 0.0466 N.pl3 1 <0> 0.0693 8 O1 -2.5572 5.0681 0.0530 O.2 1 <0> -0.2255 9 O2 -3.5800 3.2230 0.0532 O.3 1 <0> -0.2239 10 O3 2.3208 3.8768 0.0012 O.3 1 <0> -0.4815 11 H1 -2.1466 1.1971 0.0187 H 1 <0> 0.1275 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1248 13 H3 -0.0774 4.9263 0.0290 H 1 <0> 0.1301 14 H4 2.6498 4.0842 -0.8841 H 1 <0> 0.3662 15 O4 2.3652 1.1224 -0.0150 O.3 1 <0> -0.6665 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 14 1 @MOLECULE ZINC00901303 16 15 0 0 0 SMALL USER_CHARGES (2S)-2-methylbutanal @ATOM 1 C1 -2.8121 3.4748 -1.2794 C.3 1 <0> -0.1548 2 C2 -1.4284 2.8243 -1.2251 C.3 1 <0> -0.1158 3 C3 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1543 4 H1 -2.0807 1.2790 0.0189 H 1 <0> 0.0830 5 C4 -1.4165 2.8107 1.2733 C.3 1 <0> -0.1462 6 C5 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3469 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4603 8 H2 -2.8826 4.1055 -2.1657 H 1 <0> 0.0591 9 H3 -3.5767 2.6992 -1.3237 H 1 <0> 0.0556 10 H4 -2.9629 4.0832 -0.3877 H 1 <0> 0.0601 11 H5 -0.6638 3.5999 -1.1809 H 1 <0> 0.0717 12 H6 -1.2776 2.2159 -2.1169 H 1 <0> 0.0655 13 H7 -0.5977 3.5302 1.2733 H 1 <0> 0.0643 14 H8 -2.3678 3.3428 1.2807 H 1 <0> 0.0704 15 H9 -1.3461 2.1801 2.1596 H 1 <0> 0.0586 16 H10 0.9136 1.7561 0.0028 H 1 <0> 0.0961 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 13 1 12 5 14 1 13 5 15 1 14 6 7 2 15 6 16 1 @MOLECULE ZINC00897612 31 33 0 0 0 SMALL USER_CHARGES 2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one @ATOM 1 C1 -3.5908 2.3446 -0.1774 C.ar 1 <0> -0.0804 2 C2 -4.8401 1.7733 -0.2825 C.ar 1 <0> -0.1356 3 C3 -4.9774 0.3917 -0.2891 C.ar 1 <0> 0.0988 4 C4 -3.8512 -0.4260 -0.1948 C.ar 1 <0> 0.0769 5 C5 -2.5950 0.1371 -0.0945 C.ar 1 <0> -0.1074 6 C6 -2.4550 1.5310 -0.0877 C.ar 1 <0> -0.0763 7 C7 -1.1219 2.1366 0.0192 C.2 1 <0> -0.0142 8 C8 -0.0153 1.3517 -0.0135 C.2 1 <0> -0.0401 9 C9 1.3798 1.8167 -0.0318 C.2 1 <0> 0.4199 10 O1 1.7830 2.9672 -0.0161 O.2 1 <0> -0.4097 11 C10 2.1803 0.5826 -0.0726 C.ar 1 <0> -0.3059 12 C11 3.5592 0.3357 -0.1037 C.ar 1 <0> 0.2392 13 C12 4.0198 -0.9680 -0.1385 C.ar 1 <0> -0.2121 14 C13 3.1155 -2.0234 -0.1424 C.ar 1 <0> 0.2028 15 C14 1.7498 -1.7850 -0.1112 C.ar 1 <0> -0.1788 16 C15 1.2666 -0.4838 -0.0760 C.ar 1 <0> 0.1712 17 O2 0.0049 -0.0018 -0.0413 O.3 1 <0> -0.2058 18 O3 3.5738 -3.3006 -0.1766 O.3 1 <0> -0.4866 19 O4 4.4377 1.3697 -0.0994 O.3 1 <0> -0.4834 20 O5 -3.9910 -1.7788 -0.2021 O.3 1 <0> -0.4851 21 O6 -6.2123 -0.1654 -0.3873 O.3 1 <0> -0.4866 22 H1 -3.4875 3.4196 -0.1680 H 1 <0> 0.1396 23 H2 -5.7153 2.4018 -0.3558 H 1 <0> 0.1403 24 H3 -1.7225 -0.4951 -0.0211 H 1 <0> 0.1560 25 H4 -1.0218 3.2069 0.1240 H 1 <0> 0.1699 26 H5 5.0812 -1.1657 -0.1630 H 1 <0> 0.1522 27 H6 1.0589 -2.6152 -0.1146 H 1 <0> 0.1504 28 H7 3.6895 -3.6532 -1.0695 H 1 <0> 0.4052 29 H8 4.6759 1.6872 -0.9812 H 1 <0> 0.4049 30 H9 -4.1029 -2.1674 0.6762 H 1 <0> 0.3891 31 H10 -6.6413 -0.3235 0.4648 H 1 <0> 0.3916 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 17 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC00901301 16 15 0 0 0 SMALL USER_CHARGES (2R)-2-methylbutanal @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1548 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1158 3 C3 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1543 4 H1 -2.6230 1.3128 0.4290 H 1 <0> 0.0830 5 C4 -2.1442 -0.4757 1.3950 C.3 1 <0> -0.1462 6 C5 -2.9064 1.6341 2.4518 C.2 1 <0> 0.3469 7 O1 -3.8948 2.3034 2.2689 O.2 1 <0> -0.4603 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0600 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0591 10 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0556 11 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0717 12 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0655 13 H7 -3.1668 -0.8530 1.4028 H 1 <0> 0.0586 14 H8 -1.6074 -0.8984 0.5458 H 1 <0> 0.0705 15 H9 -1.6441 -0.7624 2.3201 H 1 <0> 0.0643 16 H10 -2.5544 1.4543 3.4569 H 1 <0> 0.0960 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 13 1 12 5 14 1 13 5 15 1 14 6 7 2 15 6 16 1 @MOLECULE ZINC04632590 19 19 0 0 0 SMALL USER_CHARGES 3-(4-hydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 3.6271 1.2412 -0.1394 C.ar 1 <0> -0.0047 2 C2 4.7575 0.4558 -0.1568 C.ar 1 <0> -0.1613 3 C3 6.0082 1.0288 0.0444 C.ar 1 <0> 0.0906 4 C4 6.1248 2.3974 0.2591 C.ar 1 <0> -0.1638 5 C5 5.0013 3.1926 0.2727 C.ar 1 <0> -0.1053 6 C6 3.7396 2.6208 0.0702 C.ar 1 <0> -0.0330 7 C7 2.5367 3.4650 0.0836 C.2 1 <0> -0.1127 8 C8 1.5796 3.2920 -0.8539 C.2 1 <0> -0.1593 9 C9 1.8348 2.4768 -1.9855 C.2 1 <0> 0.4633 10 O1 2.9518 2.0349 -2.1773 O.co2 1 <0> -0.6169 11 O2 7.1192 0.2491 0.0315 O.3 1 <0> -0.5026 12 H1 2.6556 0.7945 -0.2912 H 1 <0> 0.1172 13 H2 4.6722 -0.6080 -0.3224 H 1 <0> 0.1180 14 H3 7.0986 2.8375 0.4152 H 1 <0> 0.1166 15 H4 5.0930 4.2557 0.4396 H 1 <0> 0.1170 16 H5 2.4180 4.2238 0.8430 H 1 <0> 0.1153 17 H6 0.6200 3.7746 -0.7413 H 1 <0> 0.1095 18 H7 7.3602 -0.1064 0.8979 H 1 <0> 0.3778 19 O3 0.8387 2.1912 -2.8497 O.co2 1 <0> -0.7658 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 19 1 19 11 18 1 @MOLECULE ZINC38925988 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1734 1.7818 -0.0379 C.3 1 <0> -0.1482 2 C2 1.0743 0.2761 0.2674 C.3 1 <0> -0.0322 3 C3 -0.2708 0.0070 0.9457 C.3 1 <0> -0.1066 4 C4 -0.3305 0.7200 2.2970 C.3 1 <0> -0.1500 5 C5 0.7741 0.2049 3.2115 C.3 1 <0> 0.1172 6 H1 0.6096 -0.8624 3.4046 H 1 <0> 0.0470 7 C6 2.1607 0.3802 2.5893 C.3 1 <0> -0.0412 8 C7 2.1994 -0.1829 1.1739 C.3 1 <0> -0.0623 9 H2 2.0530 -1.2737 1.3519 H 1 <0> 0.0735 10 C8 3.5527 0.0005 0.5121 C.3 1 <0> -0.1044 11 C9 3.6089 -0.6090 -0.8876 C.3 1 <0> -0.1115 12 C10 2.3299 -1.3215 -1.2955 C.3 1 <0> -0.0276 13 C11 1.1183 -0.4346 -1.0844 C.3 1 <0> -0.0633 14 H3 1.1542 0.3694 -1.8623 H 1 <0> 0.0662 15 C12 -0.1532 -1.2436 -1.3460 C.3 1 <0> -0.0696 16 C13 -0.0669 -1.7536 -2.7565 C.2 1 <0> -0.2031 17 C14 1.0560 -1.9309 -3.3977 C.2 1 <0> -0.0514 18 C15 2.4089 -1.7301 -2.7807 C.3 1 <0> -0.0009 19 C16 3.2497 -0.7884 -3.6129 C.3 1 <0> -0.0903 20 C17 2.7091 -0.5863 -5.0331 C.3 1 <0> -0.0737 21 C18 2.1843 -1.8696 -5.6351 C.3 1 <0> -0.1253 22 C19 0.9666 -2.3436 -4.8373 C.3 1 <0> -0.0290 23 H4 0.0996 -1.7375 -5.2432 H 1 <0> 0.0408 24 C20 0.6539 -3.7750 -5.1694 C.3 1 <0> -0.0691 25 C21 0.3206 -3.8852 -6.6613 C.3 1 <0> -0.0295 26 C22 1.2192 -3.0769 -7.5786 C.3 1 <0> -0.0888 27 C23 1.6322 -1.7022 -7.0623 C.3 1 <0> -0.0898 28 C24 -1.1378 -3.4641 -6.8836 C.3 1 <0> -0.1442 29 C25 0.4364 -5.3684 -7.0610 C.3 1 <0> -0.1357 30 C26 3.2866 -2.8856 -5.7240 C.2 1 <0> 0.5148 31 O1 4.4075 -2.6046 -5.3353 O.co2 1 <0> -0.6928 32 O2 3.0606 -3.9915 -6.1850 O.co2 1 <0> -0.6828 33 C27 3.1019 -3.0995 -2.7101 C.3 1 <0> -0.1607 34 C28 2.2149 -2.6587 -0.5437 C.3 1 <0> -0.1485 35 C29 3.1333 -0.4594 3.4558 C.3 1 <0> -0.1472 36 C30 2.6070 1.8327 2.6885 C.3 1 <0> -0.1346 37 O3 0.7249 0.9024 4.4630 O.3 1 <0> -0.5665 38 H5 2.1731 2.0129 -0.4058 H 1 <0> 0.0561 39 H6 0.4368 2.0481 -0.7958 H 1 <0> 0.0502 40 H7 0.9806 2.3504 0.8718 H 1 <0> 0.0580 41 H8 -1.0795 0.3764 0.3120 H 1 <0> 0.0679 42 H9 -0.3891 -1.0669 1.1016 H 1 <0> 0.0647 43 H10 -0.2583 1.7983 2.1776 H 1 <0> 0.0729 44 H11 -1.3031 0.4975 2.7631 H 1 <0> 0.0538 45 H12 3.8050 1.0595 0.4350 H 1 <0> 0.0581 46 H13 4.3338 -0.4795 1.1150 H 1 <0> 0.0551 47 H14 3.8461 0.1921 -1.5890 H 1 <0> 0.0673 48 H15 4.4431 -1.3235 -0.9091 H 1 <0> 0.0590 49 H16 -0.2721 -2.0573 -0.6463 H 1 <0> 0.0693 50 H17 -1.0247 -0.5796 -1.2743 H 1 <0> 0.0593 51 H18 -0.9894 -1.9819 -3.2737 H 1 <0> 0.0926 52 H19 3.2778 0.2017 -3.1369 H 1 <0> 0.0391 53 H20 4.2796 -1.1580 -3.6676 H 1 <0> 0.0854 54 H21 1.9069 0.1609 -5.0054 H 1 <0> 0.0277 55 H22 3.5138 -0.1938 -5.6677 H 1 <0> 0.0492 56 H23 1.4548 -4.4596 -4.9068 H 1 <0> 0.0864 57 H24 -0.2389 -4.0933 -4.6002 H 1 <0> 0.0260 58 H25 2.1007 -3.6664 -7.8483 H 1 <0> 0.0932 59 H26 0.6699 -2.9226 -8.5323 H 1 <0> 0.0154 60 H27 0.7736 -1.0303 -7.0310 H 1 <0> 0.0393 61 H28 2.4138 -1.2767 -7.6909 H 1 <0> 0.0465 62 H29 -1.2730 -2.4342 -6.5533 H 1 <0> 0.0464 63 H30 -1.3805 -3.5406 -7.9435 H 1 <0> 0.0444 64 H31 -1.7961 -4.1184 -6.3120 H 1 <0> 0.0436 65 H32 -0.2652 -5.9592 -6.4720 H 1 <0> 0.0353 66 H33 0.2042 -5.4784 -8.1203 H 1 <0> 0.0363 67 H34 1.4519 -5.7170 -6.8735 H 1 <0> 0.0732 68 H35 2.4293 -3.8239 -2.2508 H 1 <0> 0.0447 69 H36 3.3584 -3.4293 -3.7168 H 1 <0> 0.0925 70 H37 4.0098 -3.0169 -2.1125 H 1 <0> 0.0452 71 H38 1.9454 -2.4693 0.4954 H 1 <0> 0.0461 72 H39 1.4466 -3.2739 -1.0119 H 1 <0> 0.0589 73 H40 3.1713 -3.1803 -0.5817 H 1 <0> 0.0616 74 H41 2.8252 -1.5048 3.4384 H 1 <0> 0.0487 75 H42 4.1437 -0.3717 3.0565 H 1 <0> 0.0561 76 H43 3.1149 -0.0923 4.4819 H 1 <0> 0.0575 77 H44 2.7772 2.0899 3.7339 H 1 <0> 0.0562 78 H45 3.5307 1.9682 2.1259 H 1 <0> 0.0531 79 H46 1.8325 2.4797 2.2765 H 1 <0> 0.0572 80 H47 -0.1104 0.7980 4.9389 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 7 1 16 5 37 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 45 1 24 10 46 1 25 11 12 1 26 11 47 1 27 11 48 1 28 12 18 1 29 12 13 1 30 12 34 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 49 1 35 15 50 1 36 16 17 2 37 16 51 1 38 17 22 1 39 17 18 1 40 18 19 1 41 18 33 1 42 19 20 1 43 19 52 1 44 19 53 1 45 20 21 1 46 20 54 1 47 20 55 1 48 21 27 1 49 21 22 1 50 21 30 1 51 22 23 1 52 22 24 1 53 24 25 1 54 24 56 1 55 24 57 1 56 25 26 1 57 25 28 1 58 25 29 1 59 26 27 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 28 64 1 67 29 65 1 68 29 66 1 69 29 67 1 70 30 31 2 71 30 32 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 35 76 1 81 36 77 1 82 36 78 1 83 36 79 1 84 37 80 1 @MOLECULE ZINC38925989 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9286 1.3626 -0.0113 C.3 1 <0> -0.1495 2 C2 1.0248 -0.1751 -0.0090 C.3 1 <0> -0.0284 3 C3 -0.3293 -0.7372 0.4319 C.3 1 <0> -0.1043 4 C4 -0.6283 -0.2874 1.8615 C.3 1 <0> -0.1502 5 C5 0.4379 -0.7947 2.8212 C.3 1 <0> 0.1197 6 H1 0.3986 -1.8910 2.8529 H 1 <0> 0.0454 7 C6 1.8485 -0.3707 2.4105 C.3 1 <0> -0.0406 8 C7 2.1038 -0.6632 0.9401 C.3 1 <0> -0.0617 9 H2 2.0779 -1.7793 0.9231 H 1 <0> 0.0717 10 C8 3.4830 -0.2333 0.4782 C.3 1 <0> -0.1040 11 C9 3.7836 -0.6381 -0.9650 C.3 1 <0> -0.1092 12 C10 2.6201 -1.3177 -1.6622 C.3 1 <0> -0.0236 13 C11 1.3270 -0.5709 -1.4452 C.3 1 <0> -0.0710 14 H3 1.4410 0.3991 -1.9983 H 1 <0> 0.0762 15 C12 0.1765 -1.2952 -2.1418 C.3 1 <0> -0.0720 16 C13 0.4828 -1.1767 -3.6213 C.2 1 <0> -0.1858 17 C14 1.7277 -1.2650 -4.0470 C.2 1 <0> -0.0490 18 C15 2.8979 -1.4986 -3.1569 C.3 1 <0> -0.0007 19 C16 4.0988 -0.6618 -3.5794 C.3 1 <0> -0.0959 20 C17 4.3665 -0.8169 -5.0734 C.3 1 <0> -0.0856 21 C18 3.1679 -0.3741 -5.9036 C.3 1 <0> -0.1134 22 C19 1.9052 -1.0996 -5.5445 C.3 1 <0> -0.0209 23 H4 1.0738 -0.4521 -5.8663 H 1 <0> 0.0749 24 C20 1.7008 -2.4349 -6.2287 C.3 1 <0> -0.0923 25 C21 1.9972 -2.3935 -7.7209 C.3 1 <0> -0.0604 26 C22 3.3989 -1.8351 -7.9544 C.3 1 <0> -0.1005 27 C23 3.5232 -0.4339 -7.3827 C.3 1 <0> -0.0862 28 C24 0.9554 -1.5404 -8.4440 C.3 1 <0> -0.1402 29 C25 1.9355 -3.8241 -8.2771 C.3 1 <0> -0.1389 30 C26 2.9286 1.0934 -5.6058 C.2 1 <0> 0.5007 31 O1 3.8013 1.9127 -5.8377 O.co2 1 <0> -0.7056 32 O2 1.8636 1.4540 -5.1345 O.co2 1 <0> -0.6878 33 C27 3.2975 -2.9724 -3.2963 C.3 1 <0> -0.1532 34 C28 2.5153 -2.7609 -1.1610 C.3 1 <0> -0.1651 35 C29 2.8213 -1.2495 3.2381 C.3 1 <0> -0.1469 36 C30 2.1105 1.0768 2.8060 C.3 1 <0> -0.1350 37 O3 0.1667 -0.3005 4.1384 O.3 1 <0> -0.5666 38 H5 1.9169 1.7882 -0.1853 H 1 <0> 0.0558 39 H6 0.2506 1.6830 -0.8023 H 1 <0> 0.0548 40 H7 0.5503 1.7043 0.9522 H 1 <0> 0.0563 41 H8 -1.1122 -0.3644 -0.2292 H 1 <0> 0.0701 42 H9 -0.3016 -1.8259 0.3895 H 1 <0> 0.0621 43 H10 -0.7176 0.7926 1.9220 H 1 <0> 0.0742 44 H11 -1.5982 -0.7156 2.1592 H 1 <0> 0.0526 45 H12 3.5911 0.8539 0.5599 H 1 <0> 0.0588 46 H13 4.2529 -0.6814 1.1204 H 1 <0> 0.0546 47 H14 4.0680 0.2664 -1.5189 H 1 <0> 0.0683 48 H15 4.6508 -1.3112 -0.9671 H 1 <0> 0.0557 49 H16 0.0909 -2.3296 -1.8481 H 1 <0> 0.0654 50 H17 -0.7661 -0.7747 -1.9436 H 1 <0> 0.0609 51 H18 -0.3196 -1.0206 -4.3230 H 1 <0> 0.1002 52 H19 3.9406 0.3841 -3.3247 H 1 <0> 0.0671 53 H20 4.9854 -1.0111 -3.0319 H 1 <0> 0.0478 54 H21 5.2309 -0.1928 -5.3419 H 1 <0> 0.0544 55 H22 4.6213 -1.8501 -5.3121 H 1 <0> 0.0428 56 H23 2.3449 -3.1870 -5.7690 H 1 <0> 0.0523 57 H24 0.6611 -2.7486 -6.0863 H 1 <0> 0.0480 58 H25 4.1319 -2.4909 -7.4769 H 1 <0> 0.0534 59 H26 3.6029 -1.8108 -9.0281 H 1 <0> 0.0493 60 H27 2.8913 0.2602 -7.9319 H 1 <0> 0.0523 61 H28 4.5627 -0.1015 -7.4939 H 1 <0> 0.0551 62 H29 0.9787 -0.5252 -8.0479 H 1 <0> 0.0637 63 H30 1.1796 -1.5196 -9.5105 H 1 <0> 0.0465 64 H31 -0.0352 -1.9681 -8.2893 H 1 <0> 0.0474 65 H32 0.9407 -4.2366 -8.1092 H 1 <0> 0.0490 66 H33 2.1463 -3.8076 -9.3464 H 1 <0> 0.0489 67 H34 2.6758 -4.4432 -7.7703 H 1 <0> 0.0495 68 H35 2.4389 -3.6046 -3.0702 H 1 <0> 0.0605 69 H36 3.6308 -3.1635 -4.3164 H 1 <0> 0.0488 70 H37 4.1069 -3.1967 -2.6016 H 1 <0> 0.0567 71 H38 2.2041 -2.7611 -0.1164 H 1 <0> 0.0491 72 H39 1.7810 -3.3007 -1.7589 H 1 <0> 0.0628 73 H40 3.4861 -3.2482 -1.2510 H 1 <0> 0.0622 74 H41 2.6452 -2.3006 3.0094 H 1 <0> 0.0476 75 H42 3.8494 -0.9900 2.9858 H 1 <0> 0.0556 76 H43 2.6531 -1.0758 4.3009 H 1 <0> 0.0570 77 H44 2.1476 1.1556 3.8925 H 1 <0> 0.0556 78 H45 3.0622 1.4017 2.3854 H 1 <0> 0.0528 79 H46 1.3093 1.7088 2.4229 H 1 <0> 0.0588 80 H47 -0.6904 -0.5744 4.4925 H 1 <0> 0.3709 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 7 1 16 5 37 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 45 1 24 10 46 1 25 11 12 1 26 11 47 1 27 11 48 1 28 12 18 1 29 12 13 1 30 12 34 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 49 1 35 15 50 1 36 16 17 2 37 16 51 1 38 17 22 1 39 17 18 1 40 18 19 1 41 18 33 1 42 19 20 1 43 19 52 1 44 19 53 1 45 20 21 1 46 20 54 1 47 20 55 1 48 21 27 1 49 21 22 1 50 21 30 1 51 22 23 1 52 22 24 1 53 24 25 1 54 24 56 1 55 24 57 1 56 25 26 1 57 25 28 1 58 25 29 1 59 26 27 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 28 64 1 67 29 65 1 68 29 66 1 69 29 67 1 70 30 31 2 71 30 32 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 35 76 1 81 36 77 1 82 36 78 1 83 36 79 1 84 37 80 1 @MOLECULE ZINC04654965 52 52 0 0 0 SMALL USER_CHARGES 16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid @ATOM 1 C1 -1.2153 10.4246 -0.9544 C.3 1 <0> -0.1511 2 C2 -2.3089 9.4552 -1.4074 C.3 1 <0> -0.1137 3 C3 -2.4122 8.3003 -0.4092 C.3 1 <0> -0.0127 4 H1 -2.1192 8.5320 0.6148 H 1 <0> 0.1225 5 C4 -3.5303 7.2767 -0.6166 C.3 1 <0> 0.0002 6 H2 -4.1995 7.4203 -1.4648 H 1 <0> 0.1230 7 O1 -2.1599 6.9789 -0.8912 O.3 1 <0> -0.3504 8 C5 -4.1609 6.6479 0.6276 C.3 1 <0> -0.0892 9 C6 -5.3137 5.7685 0.2166 C.2 1 <0> -0.1682 10 C7 -5.3707 4.5271 0.6311 C.2 1 <0> -0.1361 11 C8 -4.3959 4.0338 1.6691 C.3 1 <0> -0.0845 12 C9 -5.1521 3.3897 2.8024 C.2 1 <0> -0.1604 13 C10 -4.8489 2.1741 3.1849 C.2 1 <0> -0.1415 14 C11 -3.6344 1.4863 2.6166 C.3 1 <0> -0.0857 15 C12 -2.7621 0.9952 3.7431 C.2 1 <0> -0.1627 16 C13 -2.3898 -0.2602 3.7838 C.2 1 <0> -0.1394 17 C14 -2.6821 -1.1709 2.6193 C.3 1 <0> -0.0845 18 C15 -1.4070 -1.8369 2.1701 C.2 1 <0> -0.1716 19 C16 -1.3487 -3.1420 2.0731 C.2 1 <0> -0.1380 20 C17 -2.5974 -3.9672 2.2488 C.3 1 <0> -0.1048 21 C18 -2.7607 -4.9063 1.0520 C.3 1 <0> -0.0922 22 C19 -4.0285 -5.7441 1.2304 C.3 1 <0> -0.1582 23 C20 -4.1893 -6.6691 0.0516 C.2 1 <0> 0.4572 24 O2 -3.3736 -6.6593 -0.8397 O.co2 1 <0> -0.6420 25 H3 -1.4638 10.8176 0.0315 H 1 <0> 0.0578 26 H4 -0.2613 9.8994 -0.9063 H 1 <0> 0.0568 27 H5 -1.1416 11.2473 -1.6656 H 1 <0> 0.0598 28 H6 -2.0604 9.0622 -2.3933 H 1 <0> 0.0735 29 H7 -3.2628 9.9804 -1.4555 H 1 <0> 0.0801 30 H8 -4.5224 7.4352 1.2890 H 1 <0> 0.0873 31 H9 -3.4150 6.0487 1.1497 H 1 <0> 0.0883 32 H10 -6.0927 6.1617 -0.4197 H 1 <0> 0.1132 33 H11 -6.1163 3.8573 0.2289 H 1 <0> 0.1135 34 H12 -3.7245 3.3028 1.2186 H 1 <0> 0.0866 35 H13 -3.8154 4.8737 2.0506 H 1 <0> 0.0802 36 H14 -5.9441 3.9304 3.2993 H 1 <0> 0.1089 37 H15 -5.4693 1.6647 3.9075 H 1 <0> 0.1109 38 H16 -3.9487 0.6404 2.0052 H 1 <0> 0.0874 39 H17 -3.0726 2.1898 2.0022 H 1 <0> 0.0814 40 H18 -2.4438 1.6782 4.5168 H 1 <0> 0.1069 41 H19 -1.8735 -0.6424 4.6520 H 1 <0> 0.1087 42 H20 -3.4012 -1.9312 2.9242 H 1 <0> 0.0876 43 H21 -3.0966 -0.5877 1.7970 H 1 <0> 0.0806 44 H22 -0.5413 -1.2382 1.9281 H 1 <0> 0.1048 45 H23 -0.4058 -3.6266 1.8672 H 1 <0> 0.1078 46 H24 -2.5190 -4.5546 3.1636 H 1 <0> 0.0659 47 H25 -3.4627 -3.3075 2.3137 H 1 <0> 0.0713 48 H26 -2.8391 -4.3189 0.1372 H 1 <0> 0.0602 49 H27 -1.8954 -5.5660 0.9871 H 1 <0> 0.0600 50 H28 -3.9500 -6.3316 2.1452 H 1 <0> 0.0621 51 H29 -4.8938 -5.0844 1.2953 H 1 <0> 0.0618 52 O3 -5.2387 -7.5039 -0.0081 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 2 18 9 32 1 19 10 11 1 20 10 33 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 13 2 25 12 36 1 26 13 14 1 27 13 37 1 28 14 15 1 29 14 38 1 30 14 39 1 31 15 16 2 32 15 40 1 33 16 17 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 2 39 18 44 1 40 19 20 1 41 19 45 1 42 20 21 1 43 20 46 1 44 20 47 1 45 21 22 1 46 21 48 1 47 21 49 1 48 22 23 1 49 22 50 1 50 22 51 1 51 23 24 2 52 23 52 1 @MOLECULE ZINC04654966 52 52 0 0 0 SMALL USER_CHARGES 16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid @ATOM 1 C1 0.9103 -0.9243 -0.2603 C.3 1 <0> -0.1510 2 C2 0.5264 -0.2658 1.0663 C.3 1 <0> -0.1144 3 C3 0.9648 -1.1620 2.2263 C.3 1 <0> -0.0101 4 H1 0.9878 -2.2312 2.0153 H 1 <0> 0.1227 5 C4 0.5967 -0.7230 3.6450 C.3 1 <0> -0.0018 6 H2 0.0400 0.2070 3.7605 H 1 <0> 0.1248 7 O1 1.9330 -0.6426 3.1400 O.3 1 <0> -0.3550 8 C5 0.2859 -1.8146 4.6710 C.3 1 <0> -0.0885 9 C6 -0.1691 -1.1784 5.9591 C.2 1 <0> -0.1656 10 C7 -1.2931 -1.5569 6.5153 C.2 1 <0> -0.1380 11 C8 -2.0481 -2.7374 5.9608 C.3 1 <0> -0.0847 12 C9 -2.3114 -3.7289 7.0648 C.2 1 <0> -0.1607 13 C10 -3.5287 -4.1632 7.2786 C.2 1 <0> -0.1418 14 C11 -4.6363 -3.8021 6.3226 C.3 1 <0> -0.0850 15 C12 -5.3261 -5.0579 5.8556 C.2 1 <0> -0.1634 16 C13 -6.6266 -5.1706 5.9659 C.2 1 <0> -0.1391 17 C14 -7.4521 -3.9845 6.3935 C.3 1 <0> -0.0845 18 C15 -8.5526 -3.7508 5.3909 C.2 1 <0> -0.1720 19 C16 -9.7981 -3.6781 5.7905 C.2 1 <0> -0.1375 20 C17 -10.1173 -3.6631 7.2632 C.3 1 <0> -0.1051 21 C18 -11.0170 -2.4662 7.5779 C.3 1 <0> -0.0921 22 C19 -11.3411 -2.4509 9.0731 C.3 1 <0> -0.1583 23 C20 -12.2272 -1.2720 9.3830 C.2 1 <0> 0.4572 24 O2 -12.5648 -0.5211 8.4987 O.co2 1 <0> -0.6421 25 H3 0.4157 -1.8922 -0.3419 H 1 <0> 0.0584 26 H4 1.9907 -1.0641 -0.2973 H 1 <0> 0.0558 27 H5 0.5980 -0.2858 -1.0866 H 1 <0> 0.0604 28 H6 1.0210 0.7021 1.1480 H 1 <0> 0.0731 29 H7 -0.5539 -0.1260 1.1034 H 1 <0> 0.0820 30 H8 -0.5031 -2.4608 4.2863 H 1 <0> 0.0951 31 H9 1.1827 -2.4063 4.8549 H 1 <0> 0.0805 32 H10 0.4315 -0.4104 6.4237 H 1 <0> 0.1118 33 H11 -1.6788 -1.0230 7.3712 H 1 <0> 0.1136 34 H12 -2.9961 -2.3987 5.5430 H 1 <0> 0.0875 35 H13 -1.4557 -3.2129 5.1791 H 1 <0> 0.0812 36 H14 -1.4965 -4.0813 7.6797 H 1 <0> 0.1086 37 H15 -3.7385 -4.7800 8.1399 H 1 <0> 0.1106 38 H16 -5.3565 -3.1582 6.8275 H 1 <0> 0.0873 39 H17 -4.2183 -3.2764 5.4641 H 1 <0> 0.0815 40 H18 -4.7483 -5.8650 5.4300 H 1 <0> 0.1069 41 H19 -7.1071 -6.1135 5.7504 H 1 <0> 0.1086 42 H20 -7.8885 -4.1798 7.3731 H 1 <0> 0.0875 43 H21 -6.8168 -3.1005 6.4484 H 1 <0> 0.0806 44 H22 -8.3145 -3.6432 4.3430 H 1 <0> 0.1048 45 H23 -10.5961 -3.6289 5.0644 H 1 <0> 0.1079 46 H24 -10.6320 -4.5853 7.5328 H 1 <0> 0.0659 47 H25 -9.1926 -3.5827 7.8346 H 1 <0> 0.0713 48 H26 -10.5023 -1.5440 7.3082 H 1 <0> 0.0602 49 H27 -11.9417 -2.5466 7.0064 H 1 <0> 0.0600 50 H28 -11.8557 -3.3731 9.3427 H 1 <0> 0.0621 51 H29 -10.4163 -2.3705 9.6445 H 1 <0> 0.0618 52 O3 -12.6413 -1.0562 10.6414 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 2 18 9 32 1 19 10 11 1 20 10 33 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 13 2 25 12 36 1 26 13 14 1 27 13 37 1 28 14 15 1 29 14 38 1 30 14 39 1 31 15 16 2 32 15 40 1 33 16 17 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 2 39 18 44 1 40 19 20 1 41 19 45 1 42 20 21 1 43 20 46 1 44 20 47 1 45 21 22 1 46 21 48 1 47 21 49 1 48 22 23 1 49 22 50 1 50 22 51 1 51 23 24 2 52 23 52 1 @MOLECULE ZINC04654967 52 52 0 0 0 SMALL USER_CHARGES 16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid @ATOM 1 C1 -4.0347 -5.5896 -6.2291 C.3 1 <0> -0.1513 2 C2 -3.0451 -4.4314 -6.3709 C.3 1 <0> -0.1133 3 C3 -3.7740 -3.2015 -6.9158 C.3 1 <0> -0.0114 4 H1 -4.8357 -3.1363 -6.6777 H 1 <0> 0.1235 5 C4 -2.9857 -1.8945 -7.0222 C.3 1 <0> -0.0026 6 H2 -3.5238 -0.9617 -6.8539 H 1 <0> 0.1250 7 O1 -3.3388 -2.6705 -8.1691 O.3 1 <0> -0.3544 8 C5 -1.5221 -1.9064 -6.5765 C.3 1 <0> -0.0873 9 C6 -0.9652 -0.5077 -6.6436 C.2 1 <0> -0.1658 10 C7 -0.3844 0.0172 -5.5933 C.2 1 <0> -0.1380 11 C8 -0.1139 -0.8326 -4.3785 C.3 1 <0> -0.0844 12 C9 1.3426 -0.7274 -4.0060 C.2 1 <0> -0.1606 13 C10 1.6843 -0.3951 -2.7858 C.2 1 <0> -0.1418 14 C11 0.6333 -0.2912 -1.7108 C.3 1 <0> -0.0842 15 C12 1.0342 -1.1409 -0.5326 C.2 1 <0> -0.1635 16 C13 1.0663 -0.6208 0.6693 C.2 1 <0> -0.1391 17 C14 0.5203 0.7638 0.9060 C.3 1 <0> -0.0840 18 C15 -0.4705 0.7258 2.0408 C.2 1 <0> -0.1720 19 C16 -0.3290 1.5350 3.0613 C.2 1 <0> -0.1375 20 C17 0.7224 2.6141 3.0271 C.3 1 <0> -0.1051 21 C18 0.0789 3.9636 3.3518 C.3 1 <0> -0.0921 22 C19 1.1463 5.0592 3.3171 C.3 1 <0> -0.1582 23 C20 0.5124 6.3885 3.6368 C.2 1 <0> 0.4572 24 O2 -0.6716 6.4530 3.8686 O.co2 1 <0> -0.6421 25 H3 -4.4627 -5.8232 -7.2040 H 1 <0> 0.0558 26 H4 -3.5154 -6.4658 -5.8409 H 1 <0> 0.0602 27 H5 -4.8311 -5.3049 -5.5415 H 1 <0> 0.0585 28 H6 -2.2487 -4.7160 -7.0585 H 1 <0> 0.0733 29 H7 -2.6171 -4.1978 -5.3960 H 1 <0> 0.0811 30 H8 -0.9473 -2.5583 -7.2342 H 1 <0> 0.0801 31 H9 -1.4571 -2.2746 -5.5526 H 1 <0> 0.0950 32 H10 -1.0449 0.0620 -7.5577 H 1 <0> 0.1117 33 H11 -0.0994 1.0589 -5.5979 H 1 <0> 0.1135 34 H12 -0.3581 -1.8715 -4.6001 H 1 <0> 0.0808 35 H13 -0.7274 -0.4844 -3.5475 H 1 <0> 0.0873 36 H14 2.1047 -0.9260 -4.7451 H 1 <0> 0.1085 37 H15 2.7193 -0.1956 -2.5503 H 1 <0> 0.1106 38 H16 -0.3223 -0.6401 -2.1021 H 1 <0> 0.0814 39 H17 0.5388 0.7476 -1.3943 H 1 <0> 0.0868 40 H18 1.2950 -2.1786 -0.6790 H 1 <0> 0.1069 41 H19 1.4840 -1.1842 1.4906 H 1 <0> 0.1086 42 H20 1.3381 1.4383 1.1601 H 1 <0> 0.0875 43 H21 0.0244 1.1182 0.0024 H 1 <0> 0.0802 44 H22 -1.2973 0.0316 2.0128 H 1 <0> 0.1048 45 H23 -0.9658 1.4287 3.9271 H 1 <0> 0.1079 46 H24 1.4942 2.3928 3.7644 H 1 <0> 0.0659 47 H25 1.1696 2.6543 2.0339 H 1 <0> 0.0713 48 H26 -0.6929 4.1848 2.6145 H 1 <0> 0.0602 49 H27 -0.3683 3.9234 4.3450 H 1 <0> 0.0600 50 H28 1.9181 4.8380 4.0543 H 1 <0> 0.0621 51 H29 1.5935 5.0994 2.3238 H 1 <0> 0.0618 52 O3 1.2632 7.5008 3.6641 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 2 18 9 32 1 19 10 11 1 20 10 33 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 13 2 25 12 36 1 26 13 14 1 27 13 37 1 28 14 15 1 29 14 38 1 30 14 39 1 31 15 16 2 32 15 40 1 33 16 17 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 2 39 18 44 1 40 19 20 1 41 19 45 1 42 20 21 1 43 20 46 1 44 20 47 1 45 21 22 1 46 21 48 1 47 21 49 1 48 22 23 1 49 22 50 1 50 22 51 1 51 23 24 2 52 23 52 1 @MOLECULE ZINC19702112 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1759 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0833 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -1.0339 4 O1 -2.1022 -0.0728 1.1886 O.3 1 <0> -0.5167 5 P1 -2.3150 0.0702 -1.4640 P.3 1 <0> 2.2152 6 O2 -2.4480 1.6296 -1.3916 O.2 1 <0> -1.1788 7 O3 -1.5126 -0.3263 -2.7498 O.3 1 <0> -1.1577 8 O4 -3.7422 -0.5735 -1.5198 O.3 1 <0> -1.1666 9 P2 -1.4086 -2.3565 0.0029 P.3 1 <0> 2.2738 10 O5 -0.6854 -2.8547 -1.2683 O.2 1 <0> -1.0933 11 O6 -0.6613 -2.8683 1.2545 O.3 1 <0> -1.1320 12 O7 -2.9190 -2.9137 0.0143 O.3 1 <0> -0.8704 13 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0092 14 N1 1.3968 3.5242 0.0076 N.4 1 <0> -0.6314 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1464 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0701 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0809 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0367 19 H5 -1.6869 -0.3571 2.0143 H 1 <0> 0.3156 20 H6 -2.9823 -3.8786 0.0097 H 1 <0> 0.3862 21 H7 1.9439 1.6943 0.8826 H 1 <0> 0.1140 22 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.1279 23 H9 0.9088 3.8584 -0.8098 H 1 <0> 0.4384 24 H10 0.9245 3.8496 0.8378 H 1 <0> 0.4270 25 H11 2.3434 3.8734 0.0005 H 1 <0> 0.4169 @BOND 1 1 2 1 2 1 13 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 9 1 11 4 19 1 12 5 6 2 13 5 7 1 14 5 8 1 15 9 10 2 16 9 11 1 17 9 12 1 18 12 20 1 19 13 14 1 20 13 21 1 21 13 22 1 22 14 23 1 23 14 24 1 24 14 25 1 @MOLECULE ZINC59778309 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1384 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0752 3 C3 0.0049 -0.6290 -1.1690 C.2 1 <0> -0.2046 4 C4 0.0149 -2.0943 -1.2336 C.2 1 <0> 0.3853 5 O1 -0.1885 -2.6775 -2.2779 O.2 1 <0> -0.4502 6 C5 0.2874 -2.8548 0.0479 C.3 1 <0> -0.1579 7 C6 -0.4955 -2.1559 1.1686 C.3 1 <0> -0.0366 8 C7 0.0243 -0.7245 1.3173 C.3 1 <0> 0.2013 9 C8 -0.8457 0.0152 2.3007 C.2 1 <0> -0.1364 10 C9 -0.3174 0.4976 3.4288 C.2 1 <0> -0.1468 11 C10 -1.1609 1.2148 4.3822 C.2 1 <0> 0.0076 12 C11 -0.6241 1.7050 5.5286 C.2 1 <0> -0.2565 13 C12 0.7455 1.5223 5.7989 C.2 1 <0> 0.3590 14 O2 1.2258 1.9610 6.8247 O.2 1 <0> -0.4668 15 C13 -2.6269 1.4103 4.0929 C.3 1 <0> -0.1388 16 O3 1.3649 -0.7566 1.8113 O.3 1 <0> -0.5363 17 C14 -0.2924 -2.9118 2.4832 C.3 1 <0> -0.1390 18 C15 -1.9838 -2.1313 0.8148 C.3 1 <0> -0.1554 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0823 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0773 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0756 22 H4 -0.0007 -0.0533 -2.0828 H 1 <0> 0.1377 23 H5 -0.0510 -3.8859 -0.0536 H 1 <0> 0.0977 24 H6 1.3540 -2.8339 0.2719 H 1 <0> 0.1118 25 H7 -1.8963 0.1553 2.0933 H 1 <0> 0.1332 26 H8 0.7332 0.3575 3.6362 H 1 <0> 0.1355 27 H9 -1.2476 2.2351 6.2333 H 1 <0> 0.1345 28 H10 1.3690 0.9922 5.0942 H 1 <0> 0.0892 29 H11 -3.1926 0.5727 4.5009 H 1 <0> 0.0857 30 H12 -2.9676 2.3376 4.5535 H 1 <0> 0.0790 31 H13 -2.7807 1.4621 3.0150 H 1 <0> 0.0748 32 H14 1.7521 0.1178 1.9549 H 1 <0> 0.3808 33 H15 0.7680 -2.9244 2.7350 H 1 <0> 0.0712 34 H16 -0.8487 -2.4147 3.2779 H 1 <0> 0.0606 35 H17 -0.6518 -3.9350 2.3733 H 1 <0> 0.0611 36 H18 -2.3472 -3.1527 0.7010 H 1 <0> 0.0711 37 H19 -2.5385 -1.6350 1.6111 H 1 <0> 0.0675 38 H20 -2.1262 -1.5888 -0.1198 H 1 <0> 0.0595 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 23 1 13 6 24 1 14 7 8 1 15 7 17 1 16 7 18 1 17 8 9 1 18 8 16 1 19 9 10 2 20 9 25 1 21 10 11 1 22 10 26 1 23 11 12 2 24 11 15 1 25 12 13 1 26 12 27 1 27 13 14 2 28 13 28 1 29 15 29 1 30 15 30 1 31 15 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE ZINC62233141 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3544 0.0095 C.2 1 <0> 0.0429 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.3337 3 C3 -1.2109 -0.7266 0.0097 C.2 1 <0> 0.3725 4 O1 -1.1945 -1.9407 0.0030 O.2 1 <0> -0.5039 5 C4 1.1977 2.0775 0.0018 C.2 1 <0> -0.2473 6 C5 1.1793 3.4359 0.0093 C.2 1 <0> 0.1131 7 C6 2.4462 4.1905 0.0012 C.2 1 <0> 0.4941 8 O2 3.5137 3.5934 -0.0122 O.co2 1 <0> -0.6511 9 O3 2.4296 5.4136 0.0079 O.co2 1 <0> -0.6764 10 O4 -0.0032 4.0973 0.0241 O.3 1 <0> -0.4757 11 H1 -0.9589 1.8816 0.0168 H 1 <0> 0.1174 12 H2 0.9446 -0.5313 -0.0098 H 1 <0> 0.1225 13 H3 -2.1534 -0.1994 0.0215 H 1 <0> 0.0760 14 H4 2.1402 1.5503 -0.0101 H 1 <0> 0.1436 15 H5 0.0848 5.0603 0.0284 H 1 <0> 0.4059 @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 13 1 8 5 6 2 9 5 14 1 10 6 7 1 11 6 10 1 12 7 8 2 13 7 9 1 14 10 15 1 @MOLECULE ZINC06616022 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8699 -0.2024 -1.1482 C.3 1 <0> -0.1624 2 C2 -0.0869 -0.0381 0.0343 C.3 1 <0> -0.1136 3 H1 -1.0070 -0.5880 -0.1636 H 1 <0> 0.0740 4 C3 0.5682 -0.5823 1.2968 C.3 1 <0> -0.0748 5 H2 -0.0208 -0.3294 2.1776 H 1 <0> 0.0776 6 C4 2.0078 -0.0211 1.4396 C.3 1 <0> -0.1215 7 C5 2.9721 -1.2076 1.1556 C.3 1 <0> -0.1181 8 C6 2.0633 -2.1951 0.4017 C.3 1 <0> -0.1019 9 H3 1.8755 -1.7762 -0.6058 H 1 <0> 0.0965 10 C7 0.7698 -2.1091 1.2391 C.3 1 <0> -0.0432 11 C8 -0.3243 -2.9162 0.6026 C.3 1 <0> -0.1008 12 C9 0.1518 -4.3223 0.2143 C.3 1 <0> -0.1096 13 C10 1.5562 -4.6438 0.6891 C.3 1 <0> -0.0658 14 H4 1.5677 -4.7283 1.7811 H 1 <0> 0.0754 15 C11 2.5737 -3.5929 0.2428 C.3 1 <0> -0.0642 16 H5 2.8021 -3.7653 -0.8270 H 1 <0> 0.0626 17 C12 3.8649 -3.8410 1.0335 C.3 1 <0> -0.0790 18 C13 4.3084 -5.2520 0.7537 C.2 1 <0> -0.1626 19 C14 3.5021 -6.1904 0.3657 C.2 1 <0> -0.1008 20 C15 2.0143 -6.0123 0.1871 C.3 1 <0> -0.0140 21 C16 1.6706 -6.2443 -1.2776 C.3 1 <0> -0.0992 22 C17 2.8754 -6.8232 -2.0196 C.3 1 <0> -0.1086 23 C18 3.4887 -8.0114 -1.2880 C.3 1 <0> 0.1124 24 H6 4.3027 -8.4217 -1.8955 H 1 <0> 0.0498 25 C19 4.0546 -7.5745 0.0687 C.3 1 <0> -0.1210 26 O1 2.5041 -9.0292 -1.0998 O.3 1 <0> -0.5622 27 C20 1.2971 -7.0700 1.0336 C.3 1 <0> -0.1456 28 C21 0.9869 -2.5502 2.6941 C.3 1 <0> -0.1493 29 C22 -0.4105 1.4450 0.2263 C.3 1 <0> 0.1110 30 H7 0.5169 2.0100 0.3202 H 1 <0> 0.0950 31 C23 -1.1988 1.9555 -0.9815 C.3 1 <0> -0.1542 32 C24 -1.4144 3.4644 -0.8489 C.3 1 <0> -0.1103 33 C25 -2.2027 3.9750 -2.0567 C.3 1 <0> -0.0982 34 C26 -3.6050 3.3632 -2.0462 C.3 1 <0> -0.1488 35 C27 -2.3109 5.4996 -1.9877 C.3 1 <0> -0.1488 36 O2 -1.1922 1.6125 1.4108 O.3 1 <0> -0.5575 37 H8 0.8140 -1.2250 -1.5214 H 1 <0> 0.0654 38 H9 0.5889 0.4899 -1.9419 H 1 <0> 0.0553 39 H10 1.8884 0.0109 -0.8238 H 1 <0> 0.0704 40 H11 2.1700 0.7736 0.7134 H 1 <0> 0.0659 41 H12 2.1625 0.3515 2.4509 H 1 <0> 0.0596 42 H13 3.7874 -0.8794 0.5057 H 1 <0> 0.0573 43 H14 3.3651 -1.6301 2.0710 H 1 <0> 0.0708 44 H15 -1.1682 -3.0096 1.3055 H 1 <0> 0.0545 45 H16 -0.7139 -2.4308 -0.3006 H 1 <0> 0.0615 46 H17 -0.5532 -5.0539 0.6309 H 1 <0> 0.0579 47 H18 0.1016 -4.4149 -0.8784 H 1 <0> 0.0603 48 H19 4.6354 -3.1469 0.7045 H 1 <0> 0.0700 49 H20 3.6790 -3.7213 2.0972 H 1 <0> 0.0728 50 H21 5.3510 -5.4939 0.8834 H 1 <0> 0.0995 51 H22 0.8321 -6.9369 -1.3524 H 1 <0> 0.0690 52 H23 1.3956 -5.2975 -1.7455 H 1 <0> 0.0648 53 H24 2.5522 -7.1475 -3.0126 H 1 <0> 0.0635 54 H25 3.6298 -6.0444 -2.1390 H 1 <0> 0.0732 55 H26 5.1462 -7.5279 0.0124 H 1 <0> 0.0704 56 H27 3.7661 -8.2788 0.8462 H 1 <0> 0.0809 57 H28 2.8322 -9.8135 -0.6392 H 1 <0> 0.3754 58 H29 0.2191 -6.9600 0.9158 H 1 <0> 0.0538 59 H30 1.5989 -8.0644 0.7046 H 1 <0> 0.0705 60 H31 1.5634 -6.9379 2.0823 H 1 <0> 0.0462 61 H32 0.1803 -2.1616 3.3158 H 1 <0> 0.0508 62 H33 0.9939 -3.6389 2.7465 H 1 <0> 0.0594 63 H34 1.9407 -2.1631 3.0526 H 1 <0> 0.0585 64 H35 -0.6405 1.7471 -1.8942 H 1 <0> 0.0726 65 H36 -2.1649 1.4527 -1.0237 H 1 <0> 0.0661 66 H37 -1.9727 3.6729 0.0638 H 1 <0> 0.0682 67 H38 -0.4483 3.9672 -0.8067 H 1 <0> 0.0588 68 H39 -1.6882 3.6884 -2.9739 H 1 <0> 0.0663 69 H40 -4.1666 3.7269 -2.9066 H 1 <0> 0.0519 70 H41 -3.5280 2.2770 -2.0954 H 1 <0> 0.0546 71 H42 -4.1196 3.6498 -1.1290 H 1 <0> 0.0540 72 H43 -1.3119 5.9354 -1.9952 H 1 <0> 0.0534 73 H44 -2.8725 5.8633 -2.8482 H 1 <0> 0.0533 74 H45 -2.8255 5.7862 -1.0705 H 1 <0> 0.0543 75 H46 -1.9975 1.0775 1.4295 H 1 <0> 0.3708 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 28 1 22 11 12 1 23 11 44 1 24 11 45 1 25 12 13 1 26 12 46 1 27 12 47 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 2 37 18 50 1 38 19 25 1 39 19 20 1 40 20 21 1 41 20 27 1 42 21 22 1 43 21 51 1 44 21 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 58 1 55 27 59 1 56 27 60 1 57 28 61 1 58 28 62 1 59 28 63 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 64 1 65 31 65 1 66 32 33 1 67 32 66 1 68 32 67 1 69 33 34 1 70 33 35 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 @MOLECULE ZINC33979258 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.2210 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4410 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2114 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3470 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4509 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3098 7 H1 -0.9643 -1.7801 0.5985 H 1 <0> 0.1114 8 C5 -1.5576 -1.2727 -1.4355 C.3 1 <0> 0.0354 9 H2 -1.1615 -2.2562 -1.6880 H 1 <0> 0.0824 10 C6 -3.1022 -1.3006 -1.4122 C.3 1 <0> 0.0454 11 H3 -3.4698 -2.2981 -1.6533 H 1 <0> 0.0794 12 C7 -3.4625 -0.9280 0.0430 C.3 1 <0> 0.0860 13 H4 -3.6134 -1.8282 0.6389 H 1 <0> 0.0918 14 O1 -2.3197 -0.1901 0.5309 O.3 1 <0> -0.3368 15 C8 -4.7177 -0.0536 0.0738 C.3 1 <0> 0.1516 16 O2 -5.1003 0.1829 1.4301 O.3 1 <0> -0.7572 17 P1 -6.3822 1.0675 1.8381 P.3 1 <0> 2.1358 18 O3 -6.2736 2.4819 1.1731 O.2 1 <0> -1.1895 19 O4 -7.6869 0.3560 1.3421 O.3 1 <0> -1.1931 20 O5 -6.4334 1.2253 3.3959 O.3 1 <0> -1.1716 21 O6 -3.6343 -0.3382 -2.3248 O.3 1 <0> -0.5235 22 O7 -1.0857 -0.2915 -2.3611 O.3 1 <0> -0.5225 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6247 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6257 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6910 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6669 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.3984 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5914 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5753 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2085 31 H7 -4.5099 0.8976 -0.4163 H 1 <0> 0.0560 32 H8 -5.5278 -0.5623 -0.4489 H 1 <0> 0.0489 33 H9 -3.3877 -0.4924 -3.2470 H 1 <0> 0.3632 34 H10 -1.3032 -0.4842 -3.2834 H 1 <0> 0.3664 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 21 33 1 30 22 34 1 31 23 24 2 32 24 25 1 33 24 26 1 34 26 27 1 35 26 28 am 36 28 29 2 @MOLECULE ZINC20233092 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1875 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4329 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2220 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3619 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4698 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3198 7 H1 -0.9744 -1.7737 -0.5945 H 1 <0> 0.1173 8 C5 -1.5281 -1.2907 1.4601 C.3 1 <0> 0.0351 9 H2 -1.3732 -0.4604 2.1491 H 1 <0> 0.0826 10 C6 -3.0387 -1.6176 1.3083 C.3 1 <0> 0.0476 11 H3 -3.5677 -1.4522 2.2469 H 1 <0> 0.0821 12 C7 -3.4882 -0.6002 0.2376 C.3 1 <0> 0.0894 13 H4 -3.9500 0.2624 0.7180 H 1 <0> 0.1018 14 O1 -2.3212 -0.1886 -0.4865 O.3 1 <0> -0.3412 15 C8 -4.4862 -1.2584 -0.7172 C.3 1 <0> 0.1360 16 O2 -4.9851 -0.2811 -1.6326 O.3 1 <0> -0.7556 17 P1 -6.0587 -0.6239 -2.7824 P.3 1 <0> 2.1357 18 O3 -5.5197 -1.7998 -3.6663 O.2 1 <0> -1.1902 19 O4 -7.4147 -1.0466 -2.1213 O.3 1 <0> -1.1935 20 O5 -6.2864 0.6410 -3.6782 O.3 1 <0> -1.1720 21 O6 -3.2255 -2.9587 0.8515 O.3 1 <0> -0.5276 22 O7 -0.7899 -2.4426 1.8725 O.3 1 <0> -0.5213 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6068 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6250 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6835 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6671 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.3985 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5928 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5775 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2080 31 H7 -3.9883 -2.0543 -1.2711 H 1 <0> 0.0521 32 H8 -5.3144 -1.6768 -0.1454 H 1 <0> 0.0456 33 H9 -2.8787 -3.6312 1.4537 H 1 <0> 0.3725 34 H10 -0.9835 -2.7316 2.7747 H 1 <0> 0.3696 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 21 33 1 30 22 34 1 31 23 24 2 32 24 25 1 33 24 26 1 34 26 27 1 35 26 28 am 36 28 29 2 @MOLECULE ZINC33979259 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1976 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4316 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2185 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3561 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4670 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3150 7 H1 -0.9681 -1.7815 0.5977 H 1 <0> 0.1111 8 C5 -1.5735 -1.2649 -1.4387 C.3 1 <0> 0.0328 9 H2 -1.4363 -0.4208 -2.1145 H 1 <0> 0.0882 10 C6 -3.0752 -1.6039 -1.2759 C.3 1 <0> 0.0484 11 H3 -3.2155 -2.6811 -1.1855 H 1 <0> 0.0854 12 C7 -3.4830 -0.8954 0.0304 C.3 1 <0> 0.0865 13 H4 -3.8018 -1.6321 0.7677 H 1 <0> 0.0920 14 O1 -2.3262 -0.1910 0.5162 O.3 1 <0> -0.3363 15 C8 -4.6204 0.0901 -0.2455 C.3 1 <0> 0.1483 16 O2 -5.0699 0.6559 0.9873 O.3 1 <0> -0.7566 17 P1 -6.2603 1.7365 1.0737 P.3 1 <0> 2.1358 18 O3 -5.9307 2.9521 0.1421 O.2 1 <0> -1.1898 19 O4 -7.6023 1.0732 0.6117 O.3 1 <0> -1.1930 20 O5 -6.4061 2.2357 2.5516 O.3 1 <0> -1.1717 21 O6 -3.8256 -1.0940 -2.3799 O.3 1 <0> -0.5355 22 O7 -0.8393 -2.4035 -1.8932 O.3 1 <0> -0.5305 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6098 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6248 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6874 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6671 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.3985 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5921 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5744 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2142 31 H7 -4.2622 0.8842 -0.9006 H 1 <0> 0.0489 32 H8 -5.4460 -0.4337 -0.7273 H 1 <0> 0.0544 33 H9 -3.5688 -1.4652 -3.2351 H 1 <0> 0.3685 34 H10 -1.0584 -2.6789 -2.7938 H 1 <0> 0.3709 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 21 33 1 30 22 34 1 31 23 24 2 32 24 25 1 33 24 26 1 34 26 27 1 35 26 28 am 36 28 29 2 @MOLECULE ZINC33979260 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1979 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4341 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2161 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3586 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4637 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3063 7 H1 -0.9673 -1.7711 -0.5961 H 1 <0> 0.1312 8 C5 -1.5008 -1.3040 1.4538 C.3 1 <0> 0.0423 9 H2 -1.5147 -2.3902 1.5436 H 1 <0> 0.0852 10 C6 -2.9139 -0.7218 1.7006 C.3 1 <0> 0.0451 11 H3 -2.9908 -0.2984 2.7020 H 1 <0> 0.0839 12 C7 -3.0004 0.3885 0.6225 C.3 1 <0> 0.0788 13 H4 -2.4949 1.2927 0.9614 H 1 <0> 0.0944 14 O1 -2.3103 -0.1870 -0.5120 O.3 1 <0> -0.3259 15 C8 -4.4597 0.6878 0.2733 C.3 1 <0> 0.1482 16 O2 -4.5158 1.7910 -0.6332 O.3 1 <0> -0.7550 17 P1 -5.8975 2.3796 -1.2136 P.3 1 <0> 2.1354 18 O3 -6.7111 1.2268 -1.8944 O.2 1 <0> -1.1908 19 O4 -6.7383 2.9904 -0.0412 O.3 1 <0> -1.1922 20 O5 -5.5874 3.4943 -2.2698 O.3 1 <0> -1.1699 21 O6 -3.9187 -1.7161 1.4914 O.3 1 <0> -0.5333 22 O7 -0.5580 -0.7398 2.3676 O.3 1 <0> -0.5295 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6218 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6251 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6934 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6675 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.3975 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5911 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5766 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2055 31 H7 -4.9088 -0.1890 -0.1932 H 1 <0> 0.0556 32 H8 -5.0072 0.9363 1.1824 H 1 <0> 0.0477 33 H9 -3.8498 -2.4760 2.0854 H 1 <0> 0.3684 34 H10 -0.7203 -0.9703 3.2925 H 1 <0> 0.3716 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 21 33 1 30 22 34 1 31 23 24 2 32 24 25 1 33 24 26 1 34 26 27 1 35 26 28 am 36 28 29 2 @MOLECULE ZINC03815415 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1510 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0584 3 C3 -1.4064 -0.5323 0.1772 C.3 1 <0> -0.0922 4 C4 -1.9756 0.0797 1.4714 C.3 1 <0> -0.1160 5 C5 -1.0851 -0.2532 2.6598 C.3 1 <0> -0.0421 6 H1 -1.0806 -1.3360 2.7843 H 1 <0> 0.0771 7 C6 -1.6005 0.3571 3.9311 C.ar 1 <0> -0.0772 8 C7 -2.9742 0.4710 4.0964 C.ar 1 <0> -0.1032 9 C8 -3.5002 1.0150 5.2487 C.ar 1 <0> -0.1473 10 C9 -2.6480 1.4512 6.2530 C.ar 1 <0> 0.1019 11 C10 -1.2787 1.3413 6.0863 C.ar 1 <0> -0.1481 12 C11 -0.7495 0.7994 4.9225 C.ar 1 <0> -0.0580 13 C12 0.7502 0.7384 4.8002 C.3 1 <0> -0.0823 14 C13 1.1786 -0.1827 3.6588 C.3 1 <0> -0.1138 15 C14 0.3612 0.2021 2.4252 C.3 1 <0> -0.0757 16 H2 0.3879 1.2814 2.2748 H 1 <0> 0.0842 17 C15 0.8604 -0.5199 1.1907 C.3 1 <0> -0.0788 18 H3 0.7388 -1.5961 1.3133 H 1 <0> 0.0800 19 C16 2.2767 -0.1707 0.7204 C.3 1 <0> -0.1131 20 C17 2.2489 -0.5546 -0.7844 C.3 1 <0> -0.1568 21 C18 0.7638 -0.4984 -1.2221 C.3 1 <0> 0.1103 22 H4 0.6403 0.1988 -2.0509 H 1 <0> 0.0570 23 O1 0.3082 -1.8001 -1.5966 O.3 1 <0> -0.5608 24 O2 -3.1559 1.9844 7.3952 O.3 1 <0> -0.5005 25 H5 1.0038 1.9031 -0.0079 H 1 <0> 0.0581 26 H6 -0.5549 1.8867 -0.8672 H 1 <0> 0.0548 27 H7 -0.5196 1.8774 0.9124 H 1 <0> 0.0721 28 H8 -2.0207 -0.2365 -0.6732 H 1 <0> 0.0631 29 H9 -1.3862 -1.6190 0.2597 H 1 <0> 0.0715 30 H10 -2.0364 1.1623 1.3603 H 1 <0> 0.0680 31 H11 -2.9745 -0.3191 1.6483 H 1 <0> 0.0651 32 H12 -3.6371 0.1306 3.3147 H 1 <0> 0.1278 33 H13 -4.5700 1.1016 5.3689 H 1 <0> 0.1273 34 H14 -0.6155 1.6804 6.8684 H 1 <0> 0.1257 35 H15 1.1338 1.7413 4.6125 H 1 <0> 0.0770 36 H16 1.1695 0.3666 5.7351 H 1 <0> 0.0745 37 H17 2.2408 -0.0469 3.4558 H 1 <0> 0.0714 38 H18 0.9854 -1.2202 3.9313 H 1 <0> 0.0663 39 H19 2.4720 0.8946 0.8429 H 1 <0> 0.0697 40 H20 3.0180 -0.7638 1.2560 H 1 <0> 0.0667 41 H21 2.8367 0.1577 -1.3632 H 1 <0> 0.0672 42 H22 2.6412 -1.5624 -0.9207 H 1 <0> 0.0727 43 H23 0.7575 -2.1665 -2.3705 H 1 <0> 0.3757 44 H24 -3.3231 1.3350 8.0920 H 1 <0> 0.3900 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 @MOLECULE ZINC04649679 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0243 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3076 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1062 4 C3 -2.3743 0.0994 0.0195 C.ar 1 <0> -0.1923 5 C4 -3.5965 -0.5465 0.0272 C.ar 1 <0> -0.0515 6 C5 -3.6519 -1.9279 0.0256 C.ar 1 <0> -0.1376 7 C6 -2.4852 -2.6694 0.0167 C.ar 1 <0> -0.1029 8 C7 -1.2569 -2.0283 0.0032 C.ar 1 <0> 0.0704 9 O2 -0.1083 -2.7563 -0.0113 O.3 1 <0> -0.4869 10 C8 -4.8714 0.2570 0.0379 C.3 1 <0> -0.0733 11 C9 -5.3133 0.5315 -1.4010 C.3 1 <0> -0.1632 12 C10 -6.5882 1.3350 -1.3903 C.2 1 <0> 0.3460 13 O3 -7.0914 1.6551 -0.3402 O.2 1 <0> -0.4129 14 C11 -7.2351 1.7391 -2.6900 C.3 1 <0> -0.2274 15 C12 -8.4865 2.5286 -2.4041 C.2 1 <0> 0.3458 16 O4 -8.8188 2.7412 -1.2628 O.2 1 <0> -0.4126 17 C13 -9.3233 3.0527 -3.5426 C.3 1 <0> -0.1628 18 C14 -10.5272 3.8130 -2.9827 C.3 1 <0> -0.0736 19 C15 -11.3640 4.3372 -4.1212 C.ar 1 <0> -0.0513 20 C16 -11.1045 5.5885 -4.6488 C.ar 1 <0> -0.1378 21 C17 -11.8695 6.0740 -5.6929 C.ar 1 <0> -0.1028 22 C18 -12.8988 5.3059 -6.2132 C.ar 1 <0> 0.0703 23 C19 -13.1597 4.0463 -5.6824 C.ar 1 <0> 0.1062 24 C20 -12.3857 3.5635 -4.6394 C.ar 1 <0> -0.1924 25 O5 -14.1688 3.2887 -6.1897 O.3 1 <0> -0.3077 26 C21 -14.3790 2.0062 -5.5955 C.3 1 <0> 0.0244 27 O6 -13.6526 5.7822 -7.2400 O.3 1 <0> -0.4866 28 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1026 29 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0560 30 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0562 31 H4 -2.3338 1.1786 0.0211 H 1 <0> 0.1324 32 H5 -4.6086 -2.4288 0.0317 H 1 <0> 0.1294 33 H6 -2.5312 -3.7485 0.0162 H 1 <0> 0.1372 34 H7 0.2320 -2.9716 0.8679 H 1 <0> 0.3872 35 H8 -5.6495 -0.3031 0.5564 H 1 <0> 0.0827 36 H9 -4.7005 1.2028 0.5522 H 1 <0> 0.0796 37 H10 -4.5352 1.0916 -1.9195 H 1 <0> 0.0997 38 H11 -5.4842 -0.4142 -1.9152 H 1 <0> 0.1019 39 H12 -6.5420 2.3526 -3.2655 H 1 <0> 0.1302 40 H13 -7.4910 0.8468 -3.2613 H 1 <0> 0.1303 41 H14 -8.7226 3.7244 -4.1558 H 1 <0> 0.1017 42 H15 -9.6716 2.2185 -4.1516 H 1 <0> 0.0995 43 H16 -11.1280 3.1414 -2.3695 H 1 <0> 0.0797 44 H17 -10.1789 4.6472 -2.3737 H 1 <0> 0.0829 45 H18 -10.3025 6.1881 -4.2442 H 1 <0> 0.1294 46 H19 -11.6652 7.0521 -6.1028 H 1 <0> 0.1372 47 H20 -12.5835 2.5846 -4.2283 H 1 <0> 0.1324 48 H21 -13.4773 1.4035 -5.7038 H 1 <0> 0.0556 49 H22 -14.6087 2.1294 -4.5371 H 1 <0> 0.0566 50 H23 -15.2112 1.5076 -6.0923 H 1 <0> 0.1026 51 H24 -13.3092 5.5599 -8.1162 H 1 <0> 0.3868 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 32 1 14 7 8 ar 15 7 33 1 16 8 9 1 17 9 34 1 18 10 11 1 19 10 35 1 20 10 36 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 14 1 26 14 15 1 27 14 39 1 28 14 40 1 29 15 16 2 30 15 17 1 31 17 18 1 32 17 41 1 33 17 42 1 34 18 19 1 35 18 43 1 36 18 44 1 37 19 24 ar 38 19 20 ar 39 20 21 ar 40 20 45 1 41 21 22 ar 42 21 46 1 43 22 23 ar 44 22 27 1 45 23 24 ar 46 23 25 1 47 24 47 1 48 25 26 1 49 26 48 1 50 26 49 1 51 26 50 1 52 27 51 1 @MOLECULE ZINC00901132 11 10 0 0 0 SMALL USER_CHARGES (E)-but-2-enoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1183 2 C2 -0.7181 1.5718 1.2479 C.2 1 <0> -0.1541 3 C3 -0.8554 2.8773 1.4668 C.2 1 <0> -0.1806 4 C4 -1.5432 3.3512 2.6759 C.2 1 <0> 0.4749 5 O1 -1.9867 2.5510 3.4758 O.co2 1 <0> -0.6403 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0546 7 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0589 8 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0589 9 H4 -1.1122 0.8607 1.9588 H 1 <0> 0.1147 10 H5 -0.4613 3.5885 0.7559 H 1 <0> 0.0998 11 O2 -1.6823 4.6736 2.8976 O.co2 1 <0> -0.7686 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 9 1 7 3 4 1 8 3 10 1 9 4 5 2 10 4 11 1 @MOLECULE ZINC00968461 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1240 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1220 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1629 4 C4 0.0134 -2.0959 -1.3126 C.3 1 <0> -0.0863 5 C5 0.4423 -2.7708 -0.0079 C.3 1 <0> -0.1119 6 H1 1.5013 -2.5839 0.1703 H 1 <0> 0.0787 7 C6 -0.3860 -2.1791 1.1395 C.3 1 <0> -0.1101 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> -0.0859 9 C8 0.1950 -4.2777 -0.1028 C.3 1 <0> 0.1372 10 C9 0.6251 -4.9484 1.2033 C.3 1 <0> -0.1443 11 C10 1.0063 -4.8556 -1.2641 C.3 1 <0> -0.1397 12 C11 0.7589 -6.3625 -1.3590 C.3 1 <0> -0.0916 13 C12 1.5581 -6.9317 -2.5029 C.2 1 <0> -0.1677 14 C13 2.3856 -7.9253 -2.2932 C.2 1 <0> -0.1348 15 C14 2.5384 -8.4992 -0.9082 C.3 1 <0> -0.1187 16 C15 3.1848 -8.4945 -3.4371 C.3 1 <0> -0.1184 17 O1 -1.1956 -4.5189 -0.3267 O.3 1 <0> -0.5543 18 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0649 19 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0613 20 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0618 21 H5 -0.0002 0.0053 -2.0358 H 1 <0> 0.1023 22 H6 -0.9866 -2.4350 -1.5829 H 1 <0> 0.0709 23 H7 0.7109 -2.3661 -2.1054 H 1 <0> 0.0724 24 H8 -1.4464 -2.2381 0.8943 H 1 <0> 0.0695 25 H9 -0.1878 -2.7322 2.0576 H 1 <0> 0.0693 26 H10 1.0294 -0.6673 1.7425 H 1 <0> 0.0719 27 H11 -0.6729 -0.2294 2.0066 H 1 <0> 0.0711 28 H12 0.0471 -4.5367 2.0307 H 1 <0> 0.0656 29 H13 0.4489 -6.0219 1.1357 H 1 <0> 0.0655 30 H14 1.6858 -4.7644 1.3741 H 1 <0> 0.0680 31 H15 0.6999 -4.3778 -2.1947 H 1 <0> 0.0667 32 H16 2.0670 -4.6716 -1.0933 H 1 <0> 0.0700 33 H17 1.0654 -6.8403 -0.4285 H 1 <0> 0.0739 34 H18 -0.3018 -6.5465 -1.5298 H 1 <0> 0.0754 35 H19 1.4486 -6.5204 -3.4955 H 1 <0> 0.1054 36 H20 1.5768 -8.8804 -0.5647 H 1 <0> 0.0657 37 H21 3.2647 -9.3117 -0.9296 H 1 <0> 0.0593 38 H22 2.8843 -7.7205 -0.2284 H 1 <0> 0.0654 39 H23 4.1324 -7.9621 -3.5187 H 1 <0> 0.0656 40 H24 3.3767 -9.5520 -3.2555 H 1 <0> 0.0622 41 H25 2.6233 -8.3812 -4.3645 H 1 <0> 0.0610 42 H26 -1.5378 -4.1219 -1.1393 H 1 <0> 0.3718 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 17 1 23 10 28 1 24 10 29 1 25 10 30 1 26 11 12 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 2 33 13 35 1 34 14 15 1 35 14 16 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 42 17 42 1 @MOLECULE ZINC00901099 20 21 0 0 0 SMALL USER_CHARGES (1S)-indan-1-ol @ATOM 1 C1 3.8667 -0.6181 1.7013 C.ar 1 <0> -0.1139 2 C2 3.0151 -1.7072 1.7034 C.ar 1 <0> -0.1215 3 C3 1.7461 -1.5908 1.1713 C.ar 1 <0> -0.0991 4 C4 1.3227 -0.3858 0.6357 C.ar 1 <0> -0.1370 5 C5 2.1740 0.7030 0.6335 C.ar 1 <0> -0.0898 6 C6 3.4464 0.5843 1.1675 C.ar 1 <0> -0.1089 7 C7 1.4839 1.8909 -0.0020 C.3 1 <0> -0.0838 8 C8 -0.0189 1.5392 0.0105 C.3 1 <0> -0.1128 9 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1433 10 H1 -0.0503 -0.3774 -1.0207 H 1 <0> 0.0729 11 O1 -1.0852 -0.5190 0.7732 O.3 1 <0> -0.5582 12 H2 4.8595 -0.7074 2.1169 H 1 <0> 0.1261 13 H3 3.3421 -2.6482 2.1206 H 1 <0> 0.1258 14 H4 1.0813 -2.4420 1.1737 H 1 <0> 0.1193 15 H5 4.1122 1.4346 1.1661 H 1 <0> 0.1224 16 H6 1.8320 2.0274 -1.0259 H 1 <0> 0.0851 17 H7 1.6664 2.7920 0.5836 H 1 <0> 0.0815 18 H8 -0.5144 1.9249 -0.8804 H 1 <0> 0.0847 19 H9 -0.4973 1.9153 0.9148 H 1 <0> 0.0854 20 H10 -1.1230 -1.4847 0.8039 H 1 <0> 0.3785 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 1 20 9 11 1 21 11 20 1 @MOLECULE ZINC00901097 20 21 0 0 0 SMALL USER_CHARGES (1R)-indan-1-ol @ATOM 1 C1 -1.2188 1.7514 0.0173 C.ar 1 <0> -0.1139 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1213 3 C3 1.1735 1.7832 0.0004 C.ar 1 <0> -0.0996 4 C4 1.1591 3.1681 0.0076 C.ar 1 <0> -0.1377 5 C5 -0.0467 3.8435 0.0228 C.ar 1 <0> -0.0895 6 C6 -1.2351 3.1323 0.0308 C.ar 1 <0> -0.1088 7 C7 0.2030 5.3364 0.0274 C.3 1 <0> -0.0839 8 C8 1.6776 5.4980 0.4537 C.3 1 <0> -0.1129 9 C9 2.3017 4.1609 0.0009 C.3 1 <0> 0.1434 10 H1 2.7136 4.2568 -1.0037 H 1 <0> 0.0729 11 O1 3.3187 3.7526 0.9181 O.3 1 <0> -0.5583 12 H2 -2.1473 1.1998 0.0184 H 1 <0> 0.1262 13 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1259 14 H4 2.1153 1.2548 -0.0114 H 1 <0> 0.1194 15 H5 -2.1777 3.6594 0.0426 H 1 <0> 0.1225 16 H6 -0.4541 5.8276 0.7450 H 1 <0> 0.0814 17 H7 0.0501 5.7501 -0.9694 H 1 <0> 0.0852 18 H8 1.7577 5.6167 1.5343 H 1 <0> 0.0854 19 H9 2.1412 6.3372 -0.0648 H 1 <0> 0.0848 20 H10 3.7172 2.8970 0.7080 H 1 <0> 0.3786 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 1 20 9 11 1 21 11 20 1 @MOLECULE ZINC04228232 46 48 0 0 0 SMALL USER_CHARGES 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid @ATOM 1 C1 3.8176 -3.6131 2.4220 C.ar 1 <0> 0.3467 2 N1 3.8812 -4.7432 1.7415 N.ar 1 <0> -0.5735 3 C2 3.2200 -4.8967 0.5990 C.ar 1 <0> 0.4480 4 C3 2.4450 -3.8245 0.1245 C.ar 1 <0> -0.0679 5 C4 2.4150 -2.6416 0.8820 C.ar 1 <0> 0.3043 6 N2 3.1057 -2.5831 2.0162 N.ar 1 <0> -0.5273 7 N3 1.5939 -1.7779 0.2022 N.pl3 1 <0> -0.4718 8 C5 1.1623 -2.4217 -0.9192 C.2 1 <0> 0.2723 9 N4 1.6629 -3.6223 -0.9629 N.2 1 <0> -0.4524 10 C6 1.2492 -0.4120 0.6044 C.3 1 <0> 0.3206 11 H1 1.1941 -0.3353 1.6903 H 1 <0> 0.1255 12 C7 2.2740 0.6028 0.0367 C.3 1 <0> 0.0349 13 H2 2.5932 0.3143 -0.9647 H 1 <0> 0.0880 14 C8 1.4475 1.9113 -0.0015 C.3 1 <0> 0.0507 15 H3 1.6594 2.4699 -0.9132 H 1 <0> 0.0883 16 C9 -0.0174 1.4332 0.0099 C.3 1 <0> 0.1083 17 H4 -0.5174 1.7922 0.9095 H 1 <0> 0.1084 18 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3461 19 C10 -0.7432 1.9505 -1.2337 C.3 1 <0> -0.0976 20 S1 -2.4954 1.4893 -1.1468 S.3 1 <0> -0.1983 21 C11 -3.2038 2.1672 -2.6730 C.3 1 <0> -0.1141 22 C12 -4.6986 1.8454 -2.7283 C.3 1 <0> -0.1100 23 C13 -5.2961 2.4171 -4.0156 C.3 1 <0> -0.0114 24 H5 -4.7385 2.0409 -4.8733 H 1 <0> 0.1410 25 C14 -6.7385 1.9959 -4.1302 C.2 1 <0> 0.4540 26 O2 -7.6185 2.7648 -3.8232 O.co2 1 <0> -0.6140 27 O3 1.7219 2.7101 1.1512 O.3 1 <0> -0.5381 28 O4 3.3979 0.7348 0.9094 O.3 1 <0> -0.5265 29 N5 3.2930 -6.0845 -0.1072 N.pl3 1 <0> -0.7437 30 H6 4.3708 -3.5309 3.3459 H 1 <0> 0.2070 31 H7 0.5027 -1.9980 -1.6620 H 1 <0> 0.2259 32 H8 -0.6551 3.0359 -1.2806 H 1 <0> 0.1030 33 H9 -0.2955 1.5108 -2.1249 H 1 <0> 0.0954 34 H10 -3.0640 3.2480 -2.6897 H 1 <0> 0.0727 35 H11 -2.7044 1.7229 -3.5340 H 1 <0> 0.0955 36 H12 -4.8384 0.7645 -2.7116 H 1 <0> 0.1232 37 H13 -5.1980 2.2897 -1.8674 H 1 <0> 0.0940 38 H14 -5.7247 4.2568 -3.1970 H 1 <0> 0.4359 39 H15 -4.2547 4.1925 -3.9722 H 1 <0> 0.4165 40 H16 2.6306 3.0380 1.1952 H 1 <0> 0.3888 41 H17 4.0670 1.3592 0.5971 H 1 <0> 0.3846 42 H18 2.3775 -6.4773 -0.1943 H 1 <0> 0.3706 43 H19 3.8313 -6.8174 0.2306 H 1 <0> 0.3742 44 O5 -7.0455 0.7667 -4.5733 O.co2 1 <0> -0.6970 45 N6 -5.2265 3.8890 -4.0058 N.4 1 <0> -0.6272 46 H20 -5.6618 4.2531 -4.8615 H 1 <0> 0.4385 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 1 32 21 34 1 33 21 35 1 34 22 23 1 35 22 36 1 36 22 37 1 37 23 24 1 38 23 25 1 39 23 45 1 40 25 26 2 41 25 44 1 42 27 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 38 45 1 47 39 45 1 48 45 46 1 @MOLECULE ZINC04228235 53 55 0 0 0 SMALL USER_CHARGES 2-[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]aminopentanedioic acid @ATOM 1 C1 -3.1359 -3.7188 0.2917 C.ar 1 <0> -0.0165 2 C2 -2.9008 -2.3630 0.2741 C.ar 1 <0> -0.2047 3 C3 -1.6003 -1.8822 0.1498 C.ar 1 <0> 0.2263 4 C4 -0.5344 -2.7706 0.0368 C.ar 1 <0> -0.2023 5 C5 -0.7624 -4.1275 0.0590 C.ar 1 <0> -0.0366 6 C6 -2.0672 -4.6135 0.1841 C.ar 1 <0> -0.1663 7 C7 -2.3157 -6.0675 0.2032 C.2 1 <0> 0.5581 8 O1 -3.4511 -6.4889 0.3125 O.2 1 <0> -0.5583 9 N1 -1.2843 -6.9289 0.0994 N.am 1 <0> -0.6866 10 C8 -1.5311 -8.3728 0.1183 C.3 1 <0> 0.1004 11 H1 -2.4753 -8.5866 -0.3825 H 1 <0> 0.0853 12 C9 -0.3939 -9.0941 -0.6078 C.3 1 <0> -0.0860 13 C10 -0.4027 -8.7013 -2.0865 C.3 1 <0> -0.1528 14 C11 0.7174 -9.4118 -2.8017 C.2 1 <0> 0.4615 15 O2 1.4479 -10.1559 -2.1914 O.co2 1 <0> -0.6389 16 C12 -1.5997 -8.8520 1.5454 C.2 1 <0> 0.4646 17 O3 -1.4571 -8.0679 2.4536 O.co2 1 <0> -0.6390 18 N2 -1.3659 -0.5117 0.1327 N.pl3 1 <0> -0.7438 19 C13 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1353 20 C14 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0611 21 H2 -0.5486 1.8882 -0.8704 H 1 <0> 0.0569 22 C15 1.4206 2.0591 -0.0004 C.3 1 <0> 0.1311 23 N3 1.3448 3.5291 -0.0235 N.pl3 1 <0> -0.7126 24 C16 0.3981 4.1431 0.7852 C.2 1 <0> 0.4325 25 C17 -0.5998 3.3947 1.3879 C.2 1 <0> -0.1803 26 C18 -1.5417 4.0586 2.1905 C.2 1 <0> 0.5463 27 O4 -2.4394 3.4368 2.7385 O.2 1 <0> -0.5415 28 N4 -1.4383 5.3944 2.3463 N.am 1 <0> -0.6556 29 H3 -2.1021 5.8828 2.9127 H 1 <0> 0.4176 30 C19 -0.4337 6.0798 1.7354 C.2 1 <0> 0.6417 31 N5 0.4524 5.4669 0.9809 N.2 1 <0> -0.6022 32 N6 -0.3436 7.4377 1.9098 N.pl3 1 <0> -0.8251 33 N7 -0.6945 2.0008 1.2223 N.pl3 1 <0> -0.5904 34 H4 -4.1450 -4.0912 0.3888 H 1 <0> 0.1327 35 H5 -3.7261 -1.6713 0.3571 H 1 <0> 0.1196 36 H6 0.4730 -2.3945 -0.0643 H 1 <0> 0.1224 37 H7 0.0653 -4.8162 -0.0242 H 1 <0> 0.1274 38 H8 -0.3786 -6.5927 0.0122 H 1 <0> 0.3899 39 H9 0.5595 -8.8103 -0.1622 H 1 <0> 0.0567 40 H10 -0.5307 -10.1717 -0.5173 H 1 <0> 0.0839 41 H11 -1.3561 -8.9851 -2.5321 H 1 <0> 0.0605 42 H12 -0.2658 -7.6237 -2.1770 H 1 <0> 0.0580 43 H13 -2.1082 0.1082 0.2074 H 1 <0> 0.3940 44 H14 0.4324 -0.3564 -0.9354 H 1 <0> 0.0716 45 H15 0.6044 -0.3639 0.8362 H 1 <0> 0.0742 46 H16 1.9448 1.7291 0.8964 H 1 <0> 0.0826 47 H17 1.9418 1.7009 -0.8882 H 1 <0> 0.0996 48 H18 1.9372 4.0520 -0.5861 H 1 <0> 0.4107 49 H19 -0.9921 7.8996 2.4639 H 1 <0> 0.4137 50 H20 0.3685 7.9358 1.4789 H 1 <0> 0.4265 51 H21 -1.6572 1.6990 1.2413 H 1 <0> 0.3593 52 O5 0.9037 -9.2179 -4.1168 O.co2 1 <0> -0.7915 53 O6 -1.8193 -10.1500 1.8077 O.co2 1 <0> -0.7710 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 38 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 39 1 22 12 40 1 23 13 14 1 24 13 41 1 25 13 42 1 26 14 15 2 27 14 52 1 28 16 17 2 29 16 53 1 30 18 19 1 31 18 43 1 32 19 20 1 33 19 44 1 34 19 45 1 35 20 21 1 36 20 33 1 37 20 22 1 38 22 23 1 39 22 46 1 40 22 47 1 41 23 24 1 42 23 48 1 43 24 31 1 44 24 25 2 45 25 26 1 46 25 33 1 47 26 27 2 48 26 28 am 49 28 29 1 50 28 30 1 51 30 31 2 52 30 32 1 53 32 49 1 54 32 50 1 55 33 51 1 @MOLECULE ZINC04282168 78 81 0 0 0 SMALL USER_CHARGES 2-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid @ATOM 1 C1 3.0458 -3.2054 3.9087 C.3 1 <0> -0.1547 2 C2 4.0180 -2.0719 4.2418 C.3 1 <0> -0.0875 3 H1 4.6287 -1.8482 3.3671 H 1 <0> 0.0756 4 C3 4.9224 -2.4993 5.3994 C.3 1 <0> -0.1008 5 C4 5.8021 -3.6693 4.9542 C.3 1 <0> -0.1412 6 C5 6.6929 -4.0904 6.0944 C.2 1 <0> 0.5036 7 O1 6.6303 -3.5117 7.1584 O.2 1 <0> -0.5424 8 N1 7.5591 -5.1100 5.9318 N.am 1 <0> -0.7252 9 C6 8.4251 -5.5194 7.0403 C.3 1 <0> 0.1341 10 C7 9.3048 -6.6893 6.5950 C.3 1 <0> -0.6907 11 S1 10.3771 -7.1962 7.9676 S.o2 1 <0> 2.6439 12 O2 11.3280 -6.1780 8.2475 O.2 1 <0> -1.0489 13 O3 9.5997 -7.7679 9.0106 O.2 1 <0> -1.0489 14 C8 3.2285 -0.8248 4.6450 C.3 1 <0> -0.0673 15 H2 2.5632 -1.0512 5.4782 H 1 <0> 0.0782 16 C9 4.1962 0.3227 5.0273 C.3 1 <0> -0.1209 17 C10 3.8541 1.5142 4.0915 C.3 1 <0> -0.1171 18 C11 2.3994 1.2346 3.6986 C.3 1 <0> -0.0765 19 H3 1.7298 1.4784 4.5234 H 1 <0> 0.0853 20 C12 2.4284 -0.2991 3.4578 C.3 1 <0> -0.0493 21 C13 0.9912 -0.7689 3.3479 C.3 1 <0> 0.1181 22 H4 0.9624 -1.8537 3.2454 H 1 <0> 0.0569 23 C14 0.3885 -0.1089 2.0962 C.3 1 <0> -0.1525 24 C15 0.4820 1.4112 2.1708 C.3 1 <0> -0.0647 25 H5 -0.1307 1.7617 3.0013 H 1 <0> 0.0795 26 C16 1.9330 1.8627 2.3987 C.3 1 <0> -0.0754 27 H6 2.5574 1.5275 1.5706 H 1 <0> 0.0816 28 C17 1.9716 3.3869 2.5174 C.3 1 <0> -0.1161 29 C18 1.4414 4.0125 1.2257 C.3 1 <0> -0.1155 30 C19 -0.0008 3.5578 0.9923 C.3 1 <0> -0.0701 31 H7 -0.3787 4.0039 0.0724 H 1 <0> 0.0678 32 C20 -0.0407 2.0321 0.8746 C.3 1 <0> -0.0497 33 C21 -1.4818 1.5753 0.6368 C.3 1 <0> -0.1081 34 C22 -2.3537 2.0197 1.8188 C.3 1 <0> -0.1530 35 C23 -2.3123 3.5440 1.9418 C.3 1 <0> 0.1061 36 H8 -2.6928 3.9929 1.0243 H 1 <0> 0.0494 37 C24 -0.8700 3.9991 2.1720 C.3 1 <0> -0.1111 38 O4 -3.1230 3.9550 3.0445 O.3 1 <0> -0.5686 39 C25 0.8371 1.5863 -0.2965 C.3 1 <0> -0.1486 40 O5 0.2580 -0.3709 4.5081 O.3 1 <0> -0.5569 41 C26 3.1732 -0.6044 2.1565 C.3 1 <0> -0.1551 42 H9 2.4480 -2.9279 3.0404 H 1 <0> 0.0571 43 H10 3.6077 -4.1129 3.6879 H 1 <0> 0.0546 44 H11 2.3890 -3.3828 4.7603 H 1 <0> 0.0546 45 H12 5.5541 -1.6618 5.6953 H 1 <0> 0.0733 46 H13 4.3083 -2.8079 6.2454 H 1 <0> 0.0686 47 H14 5.1703 -4.5068 4.6583 H 1 <0> 0.0920 48 H15 6.4162 -3.3607 4.1082 H 1 <0> 0.0896 49 H16 7.6091 -5.5729 5.0808 H 1 <0> 0.3996 50 H17 9.0568 -4.6818 7.3362 H 1 <0> 0.0756 51 H18 7.8110 -5.8279 7.8863 H 1 <0> 0.0755 52 H19 8.6730 -7.5268 6.2991 H 1 <0> 0.1121 53 H20 9.9189 -6.3808 5.7490 H 1 <0> 0.1121 54 H21 5.2284 0.0090 4.8717 H 1 <0> 0.0667 55 H22 4.0455 0.6091 6.0681 H 1 <0> 0.0622 56 H23 4.4985 1.5115 3.2124 H 1 <0> 0.0635 57 H24 3.9346 2.4618 4.6240 H 1 <0> 0.0606 58 H25 -0.6589 -0.3980 2.0096 H 1 <0> 0.0608 59 H26 0.9284 -0.4567 1.2155 H 1 <0> 0.0759 60 H27 1.3500 3.7020 3.3555 H 1 <0> 0.0637 61 H28 2.9984 3.7125 2.6840 H 1 <0> 0.0614 62 H29 1.4707 5.0989 1.3095 H 1 <0> 0.0598 63 H30 2.0621 3.6961 0.3874 H 1 <0> 0.0660 64 H31 -1.8578 2.0227 -0.2833 H 1 <0> 0.0602 65 H32 -1.5092 0.4891 0.5504 H 1 <0> 0.0675 66 H33 -1.9753 1.5706 2.7371 H 1 <0> 0.0759 67 H34 -3.3813 1.6963 1.6529 H 1 <0> 0.0595 68 H35 -0.4901 3.5517 3.0905 H 1 <0> 0.0796 69 H36 -0.8412 5.0853 2.2581 H 1 <0> 0.0651 70 H37 -4.0524 3.6996 2.9661 H 1 <0> 0.3757 71 H38 0.8098 0.4997 -0.3780 H 1 <0> 0.0561 72 H39 1.8632 1.9122 -0.1261 H 1 <0> 0.0636 73 H40 0.4637 2.0294 -1.2197 H 1 <0> 0.0513 74 H41 -0.6777 -0.6138 4.4846 H 1 <0> 0.3714 75 H42 2.6482 -0.1423 1.3205 H 1 <0> 0.0628 76 H43 4.1857 -0.2051 2.2152 H 1 <0> 0.0630 77 H44 3.2161 -1.6832 2.0070 H 1 <0> 0.0622 78 O6 11.1979 -8.3531 7.4160 O.3 1 <0> -1.0822 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 45 1 10 4 46 1 11 5 6 1 12 5 47 1 13 5 48 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 49 1 18 9 10 1 19 9 50 1 20 9 51 1 21 10 11 1 22 10 52 1 23 10 53 1 24 11 12 2 25 11 13 2 26 11 78 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 54 1 32 16 55 1 33 17 18 1 34 17 56 1 35 17 57 1 36 18 19 1 37 18 26 1 38 18 20 1 39 20 21 1 40 20 41 1 41 21 22 1 42 21 23 1 43 21 40 1 44 23 24 1 45 23 58 1 46 23 59 1 47 24 25 1 48 24 32 1 49 24 26 1 50 26 27 1 51 26 28 1 52 28 29 1 53 28 60 1 54 28 61 1 55 29 30 1 56 29 62 1 57 29 63 1 58 30 31 1 59 30 37 1 60 30 32 1 61 32 33 1 62 32 39 1 63 33 34 1 64 33 64 1 65 33 65 1 66 34 35 1 67 34 66 1 68 34 67 1 69 35 36 1 70 35 37 1 71 35 38 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 40 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @MOLECULE ZINC04228237 53 55 0 0 0 SMALL USER_CHARGES 2-[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]aminopentanedioic acid @ATOM 1 C1 -0.2721 -3.2306 2.6490 C.ar 1 <0> -0.0363 2 C2 -0.3444 -4.6040 2.6976 C.ar 1 <0> -0.2077 3 C3 0.6296 -5.3301 3.3776 C.ar 1 <0> 0.2274 4 C4 1.6824 -4.6702 4.0054 C.ar 1 <0> -0.2044 5 C5 1.7631 -3.2973 3.9559 C.ar 1 <0> -0.0158 6 C6 0.7867 -2.5654 3.2739 C.ar 1 <0> -0.1692 7 C7 0.8703 -1.0935 3.2189 C.2 1 <0> 0.5585 8 O1 1.7891 -0.5158 3.7671 O.2 1 <0> -0.5586 9 N1 -0.0718 -0.3892 2.5610 N.am 1 <0> -0.6871 10 C8 0.0111 1.0724 2.5063 C.3 1 <0> 0.1004 11 H1 1.0569 1.3753 2.4543 H 1 <0> 0.0852 12 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0857 13 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1529 14 C11 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4616 15 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6393 16 C12 -0.6205 1.6580 3.7429 C.2 1 <0> 0.4649 17 O3 -1.0916 0.9292 4.5836 O.co2 1 <0> -0.6395 18 N2 0.5509 -6.7174 3.4295 N.pl3 1 <0> -0.7358 19 C13 -0.5564 -7.4134 2.7693 C.3 1 <0> 0.1328 20 C14 -0.4067 -8.9219 2.9769 C.3 1 <0> 0.0680 21 H2 -0.5137 -9.1567 4.0359 H 1 <0> 0.0967 22 C15 -1.4860 -9.6604 2.1734 C.3 1 <0> 0.0921 23 N3 -1.3177 -11.1002 2.4295 N.pl3 1 <0> -0.7091 24 C16 -0.0260 -11.6079 2.4590 C.2 1 <0> 0.4340 25 C17 1.0622 -10.7519 2.5070 C.2 1 <0> -0.1948 26 C18 2.3504 -11.3093 2.5531 C.2 1 <0> 0.5591 27 O4 3.3371 -10.5904 2.5989 O.2 1 <0> -0.5273 28 N4 2.4796 -12.6519 2.5455 N.am 1 <0> -0.6607 29 H3 3.3896 -13.0651 2.5808 H 1 <0> 0.4161 30 C19 1.3759 -13.4462 2.4900 C.2 1 <0> 0.6530 31 N5 0.1654 -12.9334 2.4479 N.2 1 <0> -0.6113 32 N6 1.5291 -14.8096 2.4771 N.pl3 1 <0> -0.8243 33 N7 0.9150 -9.3527 2.5097 N.pl3 1 <0> -0.5878 34 H4 -1.0304 -2.6676 2.1252 H 1 <0> 0.1261 35 H5 -1.1599 -5.1188 2.2116 H 1 <0> 0.1203 36 H6 2.4365 -5.2362 4.5321 H 1 <0> 0.1205 37 H7 2.5801 -2.7859 4.4431 H 1 <0> 0.1321 38 H8 -0.8048 -0.8501 2.1237 H 1 <0> 0.3897 39 H9 -0.7436 2.6691 1.2728 H 1 <0> 0.0837 40 H10 -1.7514 1.2020 1.2746 H 1 <0> 0.0565 41 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0581 42 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0606 43 H13 1.2291 -7.2243 3.9027 H 1 <0> 0.4075 44 H14 -1.5018 -7.0798 3.1971 H 1 <0> 0.0719 45 H15 -0.5415 -7.1902 1.7026 H 1 <0> 0.0636 46 H16 -2.4753 -9.3391 2.4992 H 1 <0> 0.0985 47 H17 -1.3608 -9.4566 1.1100 H 1 <0> 0.0729 48 H18 -2.0851 -11.6760 2.5729 H 1 <0> 0.4101 49 H19 0.7491 -15.3849 2.4373 H 1 <0> 0.4265 50 H20 2.4173 -15.1982 2.5078 H 1 <0> 0.4143 51 H21 1.1213 -8.9657 1.6010 H 1 <0> 0.3476 52 O5 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7913 53 O6 -0.6597 2.9892 3.9104 O.co2 1 <0> -0.7711 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 38 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 39 1 22 12 40 1 23 13 14 1 24 13 41 1 25 13 42 1 26 14 15 2 27 14 52 1 28 16 17 2 29 16 53 1 30 18 19 1 31 18 43 1 32 19 20 1 33 19 44 1 34 19 45 1 35 20 21 1 36 20 33 1 37 20 22 1 38 22 23 1 39 22 46 1 40 22 47 1 41 23 24 1 42 23 48 1 43 24 31 1 44 24 25 2 45 25 26 1 46 25 33 1 47 26 27 2 48 26 28 am 49 28 29 1 50 28 30 1 51 30 31 2 52 30 32 1 53 32 49 1 54 32 50 1 55 33 51 1 @MOLECULE ZINC08844372 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0259 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3166 3 C2 0.6259 -0.6184 1.0416 C.ar 1 <0> 0.1336 4 C3 1.2018 0.1413 2.0504 C.ar 1 <0> -0.2084 5 C4 1.8360 -0.4792 3.1065 C.ar 1 <0> -0.0658 6 C5 1.8977 -1.8706 3.1602 C.ar 1 <0> -0.0679 7 C6 1.3180 -2.6307 2.1458 C.ar 1 <0> -0.0474 8 C7 0.6807 -2.0044 1.0951 C.ar 1 <0> -0.1503 9 C8 2.5794 -2.5411 4.2943 C.2 1 <0> -0.2337 10 C9 2.0923 -2.4417 5.5590 C.2 1 <0> 0.1256 11 O2 2.6672 -3.0418 6.6033 O.3 1 <0> -0.2156 12 C10 3.9219 -3.5276 6.5400 C.ar 1 <0> 0.1783 13 C11 4.6129 -3.8569 7.6991 C.ar 1 <0> -0.1739 14 C12 5.8984 -4.3634 7.6138 C.ar 1 <0> 0.1908 15 C13 6.5089 -4.5476 6.3748 C.ar 1 <0> -0.2085 16 C14 5.8454 -4.2251 5.2251 C.ar 1 <0> 0.0090 17 C15 4.5513 -3.7103 5.2957 C.ar 1 <0> -0.2495 18 C16 3.8013 -3.3393 4.0793 C.2 1 <0> 0.4324 19 O3 4.1704 -3.6688 2.9653 O.2 1 <0> -0.4508 20 O4 6.5711 -4.6834 8.7485 O.3 1 <0> -0.2877 21 C17 7.8939 -5.2015 8.5942 C.3 1 <0> 0.2265 22 H1 7.8843 -6.0115 7.8649 H 1 <0> 0.0781 23 C18 8.3945 -5.7323 9.9401 C.3 1 <0> 0.0624 24 H2 8.3659 -4.9328 10.6804 H 1 <0> 0.0942 25 C19 9.8342 -6.2305 9.7801 C.3 1 <0> 0.0865 26 H3 9.8559 -7.0630 9.0768 H 1 <0> 0.0775 27 C20 10.7023 -5.0866 9.2471 C.3 1 <0> 0.0865 28 H4 11.7168 -5.4477 9.0778 H 1 <0> 0.0889 29 C21 10.1126 -4.5807 7.9280 C.3 1 <0> 0.1090 30 H5 10.1322 -5.3825 7.1898 H 1 <0> 0.0880 31 O5 8.7630 -4.1618 8.1405 O.3 1 <0> -0.3670 32 C22 10.9400 -3.3986 7.4193 C.3 1 <0> 0.0888 33 O6 10.4617 -3.0009 6.1328 O.3 1 <0> -0.5674 34 O7 10.7271 -4.0220 10.1999 O.3 1 <0> -0.5454 35 O8 10.3343 -6.6620 11.0473 O.3 1 <0> -0.5529 36 O9 7.5598 -6.8101 10.3687 O.3 1 <0> -0.5570 37 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0566 38 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.1015 39 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0566 40 H9 1.1536 1.2194 2.0082 H 1 <0> 0.1313 41 H10 2.2845 0.1125 3.8908 H 1 <0> 0.1265 42 H11 1.3642 -3.7090 2.1846 H 1 <0> 0.1306 43 H12 0.2278 -2.5928 0.3108 H 1 <0> 0.1343 44 H13 1.2030 -1.8521 5.7261 H 1 <0> 0.2001 45 H14 4.1486 -3.7179 8.6642 H 1 <0> 0.1531 46 H15 7.5111 -4.9467 6.3232 H 1 <0> 0.1410 47 H16 6.3209 -4.3680 4.2660 H 1 <0> 0.1460 48 H17 10.8478 -2.5645 8.1149 H 1 <0> 0.0701 49 H18 11.9865 -3.6937 7.3426 H 1 <0> 0.0675 50 H19 10.9412 -2.2544 5.7483 H 1 <0> 0.3862 51 H20 11.0857 -4.2739 11.0619 H 1 <0> 0.3903 52 H21 9.8266 -7.3820 11.4460 H 1 <0> 0.3967 53 H22 6.6315 -6.5659 10.4862 H 1 <0> 0.3950 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 42 1 16 8 43 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 44 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 45 1 26 14 15 ar 27 14 20 1 28 15 16 ar 29 15 46 1 30 16 17 ar 31 16 47 1 32 17 18 1 33 18 19 2 34 20 21 1 35 21 22 1 36 21 31 1 37 21 23 1 38 23 24 1 39 23 25 1 40 23 36 1 41 25 26 1 42 25 27 1 43 25 35 1 44 27 28 1 45 27 29 1 46 27 34 1 47 29 30 1 48 29 31 1 49 29 32 1 50 32 33 1 51 32 48 1 52 32 49 1 53 33 50 1 54 34 51 1 55 35 52 1 56 36 53 1 @MOLECULE ZINC04228276 16 15 0 0 0 SMALL USER_CHARGES 2-amino-3-sulfo-propanoic acid @ATOM 1 C1 -1.6456 2.3996 1.4435 C.3 1 <0> -0.6845 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0029 3 H1 -1.2654 2.8077 -0.6373 H 1 <0> 0.1450 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4662 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6250 6 H2 -2.4739 0.2325 0.1376 H 1 <0> 0.4363 7 H3 -3.2751 1.5340 -0.5183 H 1 <0> 0.4243 8 S1 -3.2287 3.2851 1.4558 S.o2 1 <0> 2.6184 9 O2 -3.1084 4.5125 0.7499 O.2 1 <0> -1.0313 10 O3 -4.2936 2.3879 1.1727 O.2 1 <0> -1.0568 11 H4 -1.7097 1.5316 2.0997 H 1 <0> 0.1242 12 H5 -0.8554 3.0631 1.7949 H 1 <0> 0.1527 13 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7096 14 N1 -2.3853 1.0396 -0.4775 N.4 1 <0> -0.6309 15 H6 -2.1380 0.7168 -1.4203 H 1 <0> 0.4323 16 O5 -3.4385 3.6911 2.9076 O.3 1 <0> -1.0584 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 2 9 4 13 1 10 6 14 1 11 7 14 1 12 8 9 2 13 8 10 2 14 8 16 1 15 14 15 1 @MOLECULE ZINC04228282 10 9 0 0 0 SMALL USER_CHARGES 2-oxoethanesulfonic acid @ATOM 1 C1 -0.7790 1.9650 1.5954 C.3 1 <0> -0.7461 2 C2 -0.8511 3.4657 1.7123 C.2 1 <0> 0.3612 3 O1 -1.9098 4.0042 1.9301 O.2 1 <0> -0.4695 4 S1 -0.0186 1.5178 0.0104 S.o2 1 <0> 2.6436 5 O2 1.3503 1.8990 -0.0006 O.2 1 <0> -1.0418 6 O3 -0.8786 1.8746 -1.0630 O.2 1 <0> -1.0425 7 H1 -1.7017 1.5823 1.6422 H 1 <0> 0.1149 8 H2 -0.1780 1.5654 2.4123 H 1 <0> 0.1445 9 H3 0.0441 4.0596 1.6014 H 1 <0> 0.1070 10 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -1.0715 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 9 1 7 4 5 2 8 4 6 2 9 4 10 1 @MOLECULE ZINC04228241 23 23 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -3.0164 2.3566 -1.6231 C.3 1 <0> 0.1393 2 C2 -2.1442 1.4320 -0.7715 C.3 1 <0> 0.0893 3 H1 -2.4563 0.3953 -0.8971 H 1 <0> 0.0892 4 C3 -2.2180 1.8394 0.7168 C.3 1 <0> 0.0854 5 H2 -2.4960 2.8891 0.8121 H 1 <0> 0.0897 6 C4 -0.7810 1.6064 1.2430 C.3 1 <0> 0.0508 7 H3 -0.3467 2.5415 1.5967 H 1 <0> 0.0846 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2132 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0731 10 O1 -0.7528 1.5848 -1.1273 O.3 1 <0> -0.3598 11 O2 1.3203 1.6005 -0.0020 O.3 1 <0> -0.5551 12 O3 -0.7791 0.6269 2.2834 O.3 1 <0> -0.5462 13 O4 -3.1481 1.0109 1.4172 O.3 1 <0> -0.5366 14 O5 -2.9674 1.9345 -2.9875 O.3 1 <0> -0.7524 15 P1 -3.7701 2.6819 -4.1661 P.3 1 <0> 2.1332 16 O6 -5.2068 2.7511 -3.8175 O.2 1 <0> -1.1653 17 H5 -4.0457 2.3152 -1.2668 H 1 <0> 0.0572 18 H6 -2.6459 3.3788 -1.5456 H 1 <0> 0.0433 19 H7 1.8424 1.3255 -0.7680 H 1 <0> 0.3900 20 H8 0.1031 0.3980 2.6065 H 1 <0> 0.3786 21 H9 -3.2340 1.2232 2.3566 H 1 <0> 0.3772 22 O7 -3.1898 4.1725 -4.3491 O.3 1 <0> -1.1996 23 O8 -3.5902 1.8635 -5.5408 O.3 1 <0> -1.1792 @BOND 1 1 2 1 2 1 14 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 19 1 18 12 20 1 19 13 21 1 20 14 15 1 21 15 16 2 22 15 22 1 23 15 23 1 @MOLECULE ZINC04228243 54 57 0 0 0 SMALL USER_CHARGES 2-[4-(amino-oxo-BLAHyl)benzoyl]aminopentanedioic acid @ATOM 1 C1 -0.6241 6.3301 -0.0011 C.ar 1 <0> -0.0568 2 C2 -0.3963 7.6872 0.0091 C.ar 1 <0> -0.1595 3 C3 -0.1436 8.3431 1.2108 C.ar 1 <0> 0.1122 4 C4 -0.1266 7.6298 2.4063 C.ar 1 <0> -0.1705 5 C5 -0.3597 6.2736 2.4034 C.ar 1 <0> -0.0351 6 C6 -0.6134 5.6121 1.1983 C.ar 1 <0> -0.1350 7 C7 -0.8633 4.1582 1.1915 C.2 1 <0> 0.5549 8 O1 -0.8487 3.5339 2.2349 O.2 1 <0> -0.5533 9 N1 -1.1077 3.5218 0.0289 N.am 1 <0> -0.6839 10 C8 -1.3558 2.0780 0.0222 C.3 1 <0> 0.0997 11 H1 -1.9006 1.7987 0.9241 H 1 <0> 0.0861 12 C9 -2.1851 1.7087 -1.2094 C.3 1 <0> -0.0860 13 C10 -3.5674 2.3565 -1.1064 C.3 1 <0> -0.1532 14 C11 -4.3842 1.9927 -2.3195 C.2 1 <0> 0.4615 15 O2 -3.9094 1.2877 -3.1783 O.co2 1 <0> -0.6392 16 C12 -0.0411 1.3425 -0.0185 C.2 1 <0> 0.4653 17 O3 0.9965 1.9610 -0.0447 O.co2 1 <0> -0.6403 18 N2 0.0920 9.7134 1.2172 N.pl3 1 <0> -0.4652 19 C13 0.8910 10.1227 0.0302 C.3 1 <0> 0.0486 20 C14 2.1789 10.7074 0.6138 C.3 1 <0> 0.0178 21 H2 2.9441 9.9396 0.7284 H 1 <0> 0.0684 22 C15 2.7338 11.9146 -0.1328 C.3 1 <0> 0.1447 23 N3 3.8992 12.3705 0.6565 N.pl3 1 <0> -0.7092 24 C16 3.8816 12.2409 2.0393 C.2 1 <0> 0.4502 25 C17 2.8042 11.6399 2.6910 C.2 1 <0> -0.1828 26 C18 2.8528 11.4970 4.0821 C.2 1 <0> 0.5483 27 O4 1.9319 10.9662 4.6845 O.2 1 <0> -0.5422 28 N4 3.9339 11.9556 4.7475 N.am 1 <0> -0.6554 29 H3 3.9895 11.8533 5.7407 H 1 <0> 0.4185 30 C19 4.9484 12.5571 4.0683 C.2 1 <0> 0.6486 31 N5 4.9151 12.6921 2.7609 N.2 1 <0> -0.6070 32 N6 6.0310 13.0330 4.7638 N.pl3 1 <0> -0.8238 33 N7 1.7230 11.2060 1.9416 N.pl3 1 <0> -0.4528 34 C20 0.8740 10.1155 2.4210 C.3 1 <0> 0.2321 35 H4 -0.8157 5.8212 -0.9342 H 1 <0> 0.1316 36 H5 -0.4092 8.2433 -0.9166 H 1 <0> 0.1298 37 H6 0.0695 8.1414 3.3370 H 1 <0> 0.1280 38 H7 -0.3464 5.7208 3.3311 H 1 <0> 0.1357 39 H8 -1.1193 4.0197 -0.8034 H 1 <0> 0.3907 40 H9 -1.6817 2.0673 -2.1072 H 1 <0> 0.0571 41 H10 -2.2945 0.6255 -1.2623 H 1 <0> 0.0847 42 H11 -4.0708 1.9978 -0.2086 H 1 <0> 0.0608 43 H12 -3.4580 3.4397 -1.0535 H 1 <0> 0.0579 44 H13 1.1151 9.2575 -0.5938 H 1 <0> 0.0879 45 H14 0.3569 10.8790 -0.5450 H 1 <0> 0.0980 46 H15 1.9828 12.7028 -0.1850 H 1 <0> 0.0861 47 H16 3.0482 11.6253 -1.1356 H 1 <0> 0.0967 48 H17 4.6698 12.7567 0.2117 H 1 <0> 0.4087 49 H18 6.7604 13.4633 4.2908 H 1 <0> 0.4267 50 H19 6.0671 12.9393 5.7286 H 1 <0> 0.4144 51 H20 0.2085 10.4674 3.2093 H 1 <0> 0.1151 52 H21 1.4832 9.2844 2.7763 H 1 <0> 0.0439 53 O5 -5.6391 2.4520 -2.4460 O.co2 1 <0> -0.7903 54 O6 -0.0230 0.0004 -0.0311 O.co2 1 <0> -0.7693 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 39 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 40 1 22 12 41 1 23 13 14 1 24 13 42 1 25 13 43 1 26 14 15 2 27 14 53 1 28 16 17 2 29 16 54 1 30 18 34 1 31 18 19 1 32 19 20 1 33 19 44 1 34 19 45 1 35 20 21 1 36 20 33 1 37 20 22 1 38 22 23 1 39 22 46 1 40 22 47 1 41 23 24 1 42 23 48 1 43 24 31 1 44 24 25 2 45 25 26 1 46 25 33 1 47 26 27 2 48 26 28 am 49 28 29 1 50 28 30 1 51 30 31 2 52 30 32 1 53 32 49 1 54 32 50 1 55 33 34 1 56 34 51 1 57 34 52 1 @MOLECULE ZINC02159505 36 38 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.3565 -2.8462 -4.4852 C.2 1 <0> 0.2491 2 N1 1.1107 -4.0416 -4.9360 N.2 1 <0> -0.4298 3 C2 1.9378 -4.3078 -5.9762 C.2 1 <0> -0.1237 4 C3 2.1181 -5.4197 -6.8319 C.2 1 <0> 0.5934 5 O1 1.4370 -6.4229 -6.7047 O.2 1 <0> -0.5144 6 N2 3.0638 -5.3421 -7.7942 N.am 1 <0> -0.6419 7 H1 3.2100 -6.1152 -8.4115 H 1 <0> 0.4259 8 C4 3.8193 -4.2155 -7.9277 C.2 1 <0> 0.5833 9 N3 3.6615 -3.1759 -7.1391 N.2 1 <0> -0.5371 10 C5 2.7487 -3.1821 -6.1607 C.2 1 <0> 0.2857 11 N4 2.3594 -2.2745 -5.2133 N.pl3 1 <0> -0.4412 12 C6 2.9209 -0.9362 -5.0131 C.3 1 <0> 0.3048 13 H2 3.9846 -0.9281 -5.2507 H 1 <0> 0.1192 14 C7 2.1626 0.1109 -5.8681 C.3 1 <0> 0.0355 15 H3 1.0967 -0.1138 -5.9032 H 1 <0> 0.0892 16 C8 2.4280 1.4235 -5.0848 C.3 1 <0> 0.0469 17 H4 1.5294 2.0398 -5.0563 H 1 <0> 0.0929 18 C9 2.7988 0.9447 -3.6678 C.3 1 <0> 0.0882 19 H5 3.8186 1.2469 -3.4295 H 1 <0> 0.0997 20 O2 2.6991 -0.4893 -3.6583 O.3 1 <0> -0.3324 21 C10 1.8277 1.5405 -2.6466 C.3 1 <0> 0.1353 22 O3 2.2434 1.1805 -1.3277 O.3 1 <0> -0.7494 23 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1297 24 O4 1.3138 3.1113 0.0062 O.2 1 <0> -1.1644 25 O5 3.5136 2.1466 -5.6685 O.3 1 <0> -0.5374 26 O6 2.7094 0.1854 -7.1862 O.3 1 <0> -0.5345 27 N5 4.7718 -4.1650 -8.9142 N.pl3 1 <0> -0.7486 28 H6 0.8438 -2.3767 -3.6588 H 1 <0> 0.2339 29 H7 0.8253 1.1538 -2.8298 H 1 <0> 0.0449 30 H8 1.8213 2.6263 -2.7419 H 1 <0> 0.0577 31 H9 3.3347 2.4716 -6.5615 H 1 <0> 0.3746 32 H10 2.2681 0.8273 -7.7594 H 1 <0> 0.3778 33 H11 5.4376 -4.8975 -8.7724 H 1 <0> 0.3674 34 H12 5.3172 -3.3700 -9.0215 H 1 <0> 0.3931 35 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1965 36 O8 2.2685 1.1664 1.3013 O.3 1 <0> -1.1766 @BOND 1 1 11 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 26 1 22 16 17 1 23 16 18 1 24 16 25 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 29 1 30 21 30 1 31 22 23 1 32 23 24 2 33 23 35 1 34 23 36 1 35 25 31 1 36 26 32 1 37 27 33 1 38 27 34 1 @MOLECULE ZINC01532558 10 9 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-oxo-propanoic acid @ATOM 1 C1 -2.6100 1.1650 0.0208 C.3 1 <0> 0.0402 2 C2 -1.3153 1.9362 0.0188 C.2 1 <0> 0.3162 3 O1 -1.3316 3.1439 0.0255 O.2 1 <0> -0.4259 4 C3 -0.0144 1.2085 0.0087 C.2 1 <0> 0.4363 5 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6099 6 O3 -3.7086 2.0788 0.0309 O.3 1 <0> -0.5639 7 H1 -2.6590 0.5938 -0.7986 H 1 <0> 0.0709 8 H2 -2.6550 0.5328 0.9075 H 1 <0> 0.0779 9 H3 -4.5759 1.6511 0.0327 H 1 <0> 0.3722 10 O4 1.1419 1.8972 0.0013 O.co2 1 <0> -0.7141 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 10 1 9 6 9 1 @MOLECULE ZINC04228245 35 37 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 -1.6115 11.7894 -1.5216 C.3 1 <0> -0.1255 2 S1 -2.4805 10.2048 -1.6785 S.3 1 <0> -0.2362 3 C2 -2.8063 9.7113 0.0364 C.3 1 <0> -0.0862 4 C3 -3.5455 8.3718 0.0499 C.3 1 <0> 0.1085 5 H1 -4.4580 8.4349 -0.5430 H 1 <0> 0.1063 6 C4 -3.8744 7.9537 1.5002 C.3 1 <0> 0.0507 7 H2 -3.1855 8.4271 2.1998 H 1 <0> 0.0886 8 C5 -3.6854 6.4184 1.5013 C.3 1 <0> 0.0362 9 H3 -2.9015 6.1310 2.2020 H 1 <0> 0.0831 10 C6 -3.2614 6.0936 0.0518 C.3 1 <0> 0.3162 11 H4 -4.1292 5.8063 -0.5420 H 1 <0> 0.1246 12 O1 -2.6913 7.3211 -0.4523 O.3 1 <0> -0.3433 13 N1 -2.2604 5.0240 0.0407 N.pl3 1 <0> -0.4725 14 C7 -0.9068 5.1860 0.0503 C.2 1 <0> 0.2782 15 N2 -0.3200 4.0244 0.0377 N.2 1 <0> -0.4655 16 C8 -1.2568 3.0459 0.0304 C.ar 1 <0> -0.1010 17 C9 -2.5132 3.6755 0.0343 C.ar 1 <0> 0.3048 18 N3 -3.6109 2.9266 0.0354 N.ar 1 <0> -0.5300 19 C10 -3.5269 1.6129 0.0275 C.ar 1 <0> 0.3494 20 N4 -2.3698 0.9768 0.0186 N.ar 1 <0> -0.5471 21 C11 -1.2189 1.6414 0.0168 C.ar 1 <0> 0.4558 22 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7507 23 O2 -4.9125 5.7607 1.8234 O.3 1 <0> -0.5261 24 O3 -5.2249 8.2901 1.8243 O.3 1 <0> -0.5363 25 H5 -2.2502 12.5042 -1.0028 H 1 <0> 0.0778 26 H6 -0.6922 11.6450 -0.9541 H 1 <0> 0.0782 27 H7 -1.3700 12.1711 -2.5136 H 1 <0> 0.1058 28 H8 -3.4199 10.4698 0.5224 H 1 <0> 0.1056 29 H9 -1.8619 9.6105 0.5712 H 1 <0> 0.0933 30 H10 -0.3967 6.1379 0.0584 H 1 <0> 0.2268 31 H11 -4.4385 1.0337 0.0287 H 1 <0> 0.2105 32 H12 0.0555 0.3907 0.8227 H 1 <0> 0.3674 33 H13 0.8223 1.4622 0.0021 H 1 <0> 0.3832 34 H14 -5.2253 5.9301 2.7226 H 1 <0> 0.3840 35 H15 -5.4851 8.0497 2.7240 H 1 <0> 0.3852 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 28 1 8 3 29 1 9 4 5 1 10 4 12 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 24 1 15 8 9 1 16 8 10 1 17 8 23 1 18 10 11 1 19 10 12 1 20 10 13 1 21 13 17 1 22 13 14 1 23 14 15 2 24 14 30 1 25 15 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 18 19 ar 30 19 20 ar 31 19 31 1 32 20 21 ar 33 21 22 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC02047514 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3758 0.0096 C.ar 1 <0> -0.1544 2 C2 1.1724 2.0861 0.0021 C.ar 1 <0> -0.0427 3 C3 2.3876 1.4275 -0.0130 C.ar 1 <0> -0.1500 4 C4 2.4298 0.0393 -0.0208 C.ar 1 <0> 0.1900 5 C5 1.2228 -0.6785 -0.0132 C.ar 1 <0> -0.2404 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0048 7 C7 1.5829 -2.1085 -0.0242 C.2 1 <0> 0.3891 8 O1 0.8312 -3.0612 -0.0225 O.2 1 <0> -0.3673 9 C8 3.0827 -2.1263 -0.0386 C.2 1 <0> 0.4940 10 O2 3.7881 -3.1131 -0.0512 O.2 1 <0> -0.4456 11 N1 3.5025 -0.8493 -0.0358 N.am 1 <0> -0.6519 12 H1 -0.9594 1.9024 0.0259 H 1 <0> 0.1397 13 H2 1.1499 3.1658 0.0077 H 1 <0> 0.1407 14 H3 3.3070 1.9941 -0.0191 H 1 <0> 0.1378 15 H4 -0.9243 -0.5592 0.0075 H 1 <0> 0.1399 16 H5 4.4345 -0.5805 -0.0435 H 1 <0> 0.4262 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 11 am 17 11 16 1 @MOLECULE ZINC13348001 57 58 0 0 0 SMALL USER_CHARGES N-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 0.0488 4.6307 3.2904 C.3 1 <0> -0.1720 2 C2 1.1962 3.6541 3.3193 C.2 1 <0> 0.5210 3 O1 1.8055 3.4647 4.3507 O.2 1 <0> -0.5600 4 N1 1.5416 2.9870 2.2003 N.am 1 <0> -0.6888 5 C3 2.7164 2.1118 2.2025 C.3 1 <0> 0.0945 6 H1 2.9533 1.8226 3.2264 H 1 <0> 0.1119 7 C4 3.9089 2.8540 1.5913 C.3 1 <0> 0.0765 8 H2 4.7951 2.2211 1.6379 H 1 <0> 0.0786 9 C5 3.5938 3.1878 0.1299 C.3 1 <0> 0.0703 10 H3 4.4586 3.6671 -0.3289 H 1 <0> 0.0963 11 C6 3.2671 1.8947 -0.6218 C.3 1 <0> 0.1098 12 H4 4.1377 1.2390 -0.6125 H 1 <0> 0.0828 13 O2 2.1696 1.2387 0.0164 O.3 1 <0> -0.3841 14 C7 2.4230 0.8595 1.3721 C.3 1 <0> 0.2625 15 H5 3.2827 0.1903 1.4074 H 1 <0> 0.0645 16 O3 1.2771 0.1922 1.9047 O.3 1 <0> -0.5310 17 C8 2.8927 2.2258 -2.0678 C.3 1 <0> 0.0927 18 O4 2.6854 1.0136 -2.7957 O.3 1 <0> -0.5684 19 O5 2.4711 4.0700 0.0728 O.3 1 <0> -0.3221 20 C9 2.8200 5.4436 -0.1097 C.3 1 <0> 0.2531 21 H6 3.5961 5.7195 0.6041 H 1 <0> 0.0799 22 C10 1.5842 6.3186 0.1161 C.3 1 <0> 0.1430 23 H7 1.2395 6.2039 1.1438 H 1 <0> 0.1078 24 C11 1.9516 7.7834 -0.1402 C.3 1 <0> 0.1011 25 H8 2.7073 8.1009 0.5784 H 1 <0> 0.0758 26 C12 2.5074 7.9179 -1.5612 C.3 1 <0> 0.0481 27 H9 2.8219 8.9473 -1.7335 H 1 <0> 0.0720 28 C13 3.7075 6.9812 -1.7222 C.3 1 <0> 0.0718 29 H10 4.4953 7.2773 -1.0296 H 1 <0> 0.0770 30 O6 3.3042 5.6396 -1.4399 O.3 1 <0> -0.3831 31 C14 4.2315 7.0653 -3.1572 C.3 1 <0> 0.0826 32 O7 5.4203 6.2814 -3.2770 O.3 1 <0> -0.5622 33 O8 1.4950 7.5636 -2.5054 O.3 1 <0> -0.5317 34 O9 0.7870 8.5998 -0.0012 O.3 1 <0> -0.5229 35 N2 0.5212 5.9120 -0.8064 N.am 1 <0> -0.6897 36 C15 -0.7709 6.0788 -0.4612 C.2 1 <0> 0.5176 37 O10 -1.0539 6.6401 0.5760 O.2 1 <0> -0.5360 38 C16 -1.8640 5.5677 -1.3640 C.3 1 <0> -0.1694 39 O11 4.1433 4.0620 2.3177 O.3 1 <0> -0.5491 40 H11 -0.0389 5.1169 4.2620 H 1 <0> 0.0891 41 H12 0.2311 5.3828 2.5228 H 1 <0> 0.0900 42 H13 -0.8756 4.0986 3.0656 H 1 <0> 0.0850 43 H14 1.0124 3.0864 1.3935 H 1 <0> 0.4108 44 H15 1.0327 -0.6120 1.4266 H 1 <0> 0.3902 45 H16 1.9775 2.8177 -2.0798 H 1 <0> 0.0657 46 H17 3.6992 2.7942 -2.5309 H 1 <0> 0.0664 47 H18 2.4444 1.1476 -3.7225 H 1 <0> 0.3831 48 H19 3.4748 6.6849 -3.8433 H 1 <0> 0.0592 49 H20 4.4549 8.1037 -3.4021 H 1 <0> 0.0641 50 H21 5.8086 6.2885 -4.1625 H 1 <0> 0.3848 51 H22 1.7783 7.6260 -3.4279 H 1 <0> 0.3711 52 H23 0.9469 9.5417 -0.1503 H 1 <0> 0.3746 53 H24 0.7473 5.5226 -1.6656 H 1 <0> 0.4048 54 H25 -2.1735 4.5760 -1.0343 H 1 <0> 0.0891 55 H26 -2.7159 6.2465 -1.3232 H 1 <0> 0.0886 56 H27 -1.4932 5.5111 -2.3874 H 1 <0> 0.0737 57 H28 4.3425 3.9256 3.2540 H 1 <0> 0.3891 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 43 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 39 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 44 1 25 17 18 1 26 17 45 1 27 17 46 1 28 18 47 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 48 1 47 31 49 1 48 32 50 1 49 33 51 1 50 34 52 1 51 35 36 am 52 35 53 1 53 36 37 2 54 36 38 1 55 38 54 1 56 38 55 1 57 38 56 1 58 39 57 1 @MOLECULE ZINC12494556 42 44 0 0 0 SMALL USER_CHARGES (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]butanedioic acid @ATOM 1 C1 5.5459 -0.2592 -3.3769 C.ar 1 <0> 0.3518 2 N1 6.7198 -0.1525 -2.7811 N.ar 1 <0> -0.5648 3 C2 6.8214 0.3043 -1.5374 C.ar 1 <0> 0.4899 4 C3 5.6459 0.6749 -0.8620 C.ar 1 <0> -0.0799 5 C4 4.4221 0.5426 -1.5392 C.ar 1 <0> 0.3039 6 N2 4.4196 0.0757 -2.7837 N.ar 1 <0> -0.5662 7 N3 3.4565 0.9675 -0.6622 N.pl3 1 <0> -0.4813 8 C5 4.0854 1.3426 0.4876 C.2 1 <0> 0.2320 9 N4 5.3692 1.1646 0.3704 N.2 1 <0> -0.4341 10 C6 2.0146 1.0153 -0.9168 C.3 1 <0> 0.3218 11 H1 1.8217 1.3114 -1.9480 H 1 <0> 0.1170 12 C7 1.3706 -0.3575 -0.6221 C.3 1 <0> 0.0783 13 H2 1.9790 -0.9208 0.0855 H 1 <0> 0.0880 14 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0461 15 H3 -0.0661 -0.3925 1.0182 H 1 <0> 0.0845 16 C9 -0.0189 1.5406 0.0105 C.3 1 <0> 0.0498 17 H4 -0.5253 1.9181 -0.8778 H 1 <0> 0.0958 18 O1 1.3722 1.9285 -0.0007 O.3 1 <0> -0.3458 19 C10 -0.7057 2.0570 1.2764 C.3 1 <0> 0.0830 20 O2 -0.8186 3.4800 1.2104 O.3 1 <0> -0.5620 21 O3 -1.0642 -0.5149 -0.8005 O.3 1 <0> -0.5407 22 O4 1.1932 -1.0974 -1.8317 O.3 1 <0> -0.5226 23 N5 8.0558 0.4121 -0.9213 N.pl3 1 <0> -0.5622 24 C11 9.2704 0.0209 -1.6412 C.3 1 <0> 0.0677 25 H5 9.1622 0.2680 -2.6973 H 1 <0> 0.0758 26 C12 10.4708 0.7722 -1.0620 C.3 1 <0> -0.1483 27 C13 10.3120 2.2484 -1.3206 C.2 1 <0> 0.4626 28 O5 9.3386 2.6575 -1.9080 O.co2 1 <0> -0.6462 29 C14 9.4868 -1.4630 -1.4919 C.2 1 <0> 0.4816 30 O6 8.7066 -2.1258 -0.8502 O.co2 1 <0> -0.6342 31 H6 5.5087 -0.6352 -4.3886 H 1 <0> 0.1956 32 H7 3.5909 1.7280 1.3670 H 1 <0> 0.2155 33 H8 -1.6997 1.6169 1.3558 H 1 <0> 0.0621 34 H9 -0.1148 1.7795 2.1493 H 1 <0> 0.0617 35 H10 -1.2456 3.8769 1.9819 H 1 <0> 0.3821 36 H11 -1.9453 -0.2710 -0.4854 H 1 <0> 0.3814 37 H12 0.7383 -1.9425 -1.7128 H 1 <0> 0.3849 38 H13 8.2206 1.3658 -0.6697 H 1 <0> 0.3780 39 H14 10.5262 0.5955 0.0122 H 1 <0> 0.0679 40 H15 11.3854 0.4165 -1.5364 H 1 <0> 0.0899 41 O7 11.2519 3.1086 -0.8985 O.co2 1 <0> -0.7797 42 O8 10.5464 -2.0483 -2.0720 O.co2 1 <0> -0.7805 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 32 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 33 1 29 19 34 1 30 20 35 1 31 21 36 1 32 22 37 1 33 23 24 1 34 23 38 1 35 24 25 1 36 24 26 1 37 24 29 1 38 26 27 1 39 26 39 1 40 26 40 1 41 27 28 2 42 27 41 1 43 29 30 2 44 29 42 1 @MOLECULE ZINC13348005 57 58 0 0 0 SMALL USER_CHARGES N-[(2S,3S,4S,5S,6S)-5-[(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 5.7124 0.8637 -2.0159 C.3 1 <0> -0.1697 2 C2 4.3146 1.4028 -1.8534 C.2 1 <0> 0.5116 3 O1 3.9058 2.2641 -2.6030 O.2 1 <0> -0.5108 4 N1 3.5186 0.9278 -0.8749 N.am 1 <0> -0.7316 5 C3 2.1597 1.4520 -0.7170 C.3 1 <0> 0.0972 6 H1 1.7433 1.6858 -1.6968 H 1 <0> 0.1203 7 C4 1.2836 0.4028 -0.0256 C.3 1 <0> 0.0843 8 H2 1.7259 0.1308 0.9328 H 1 <0> 0.0759 9 C5 -0.1127 0.9898 0.2027 C.3 1 <0> 0.0703 10 H3 -0.7266 0.2698 0.7438 H 1 <0> 0.1012 11 C6 0.0109 2.2760 1.0237 C.3 1 <0> 0.1092 12 H4 0.4360 2.0443 2.0003 H 1 <0> 0.0828 13 O2 0.8630 3.1965 0.3392 O.3 1 <0> -0.3797 14 C7 2.1955 2.7203 0.1396 C.3 1 <0> 0.2627 15 H5 2.6492 2.4945 1.1047 H 1 <0> 0.0490 16 O3 2.9654 3.7234 -0.5261 O.3 1 <0> -0.5189 17 C8 -1.3740 2.9007 1.2050 C.3 1 <0> 0.0914 18 O4 -1.2747 4.0383 2.0641 O.3 1 <0> -0.5681 19 O5 -0.7194 1.2828 -1.0576 O.3 1 <0> -0.3193 20 C9 -1.6031 0.2631 -1.5283 C.3 1 <0> 0.2514 21 H6 -1.1055 -0.7049 -1.4691 H 1 <0> 0.0825 22 C10 -1.9873 0.5517 -2.9818 C.3 1 <0> 0.1426 23 H7 -1.0949 0.5233 -3.6070 H 1 <0> 0.1091 24 C11 -2.9813 -0.5114 -3.4596 C.3 1 <0> 0.1023 25 H8 -2.5041 -1.4912 -3.4408 H 1 <0> 0.0771 26 C12 -4.1962 -0.5150 -2.5267 C.3 1 <0> 0.0478 27 H9 -4.8842 -1.3056 -2.8262 H 1 <0> 0.0724 28 C13 -3.7264 -0.7625 -1.0908 C.3 1 <0> 0.0716 29 H10 -3.2567 -1.7440 -1.0261 H 1 <0> 0.0776 30 O6 -2.7815 0.2434 -0.7201 O.3 1 <0> -0.3838 31 C14 -4.9272 -0.7081 -0.1443 C.3 1 <0> 0.0823 32 O7 -4.5077 -1.0524 1.1777 O.3 1 <0> -0.5623 33 O8 -4.8592 0.7487 -2.6011 O.3 1 <0> -0.5315 34 O9 -3.4024 -0.2103 -4.7916 O.3 1 <0> -0.5249 35 N2 -2.6070 1.8762 -3.0707 N.am 1 <0> -0.6894 36 C15 -2.5085 2.5912 -4.2089 C.2 1 <0> 0.5199 37 O10 -1.9069 2.1381 -5.1595 O.2 1 <0> -0.5406 38 C16 -3.1460 3.9537 -4.3004 C.3 1 <0> -0.1685 39 O11 1.1848 -0.7580 -0.8531 O.3 1 <0> -0.5487 40 H11 5.8990 0.1033 -1.2576 H 1 <0> 0.0732 41 H12 5.8187 0.4224 -3.0068 H 1 <0> 0.0951 42 H13 6.4306 1.6755 -1.9007 H 1 <0> 0.0955 43 H14 3.8455 0.2390 -0.2753 H 1 <0> 0.3960 44 H15 3.0308 4.5564 -0.0394 H 1 <0> 0.3834 45 H16 -1.7625 3.2108 0.2349 H 1 <0> 0.0668 46 H17 -2.0479 2.1679 1.6488 H 1 <0> 0.0669 47 H18 -2.1171 4.4853 2.2237 H 1 <0> 0.3834 48 H19 -5.3432 0.2994 -0.1426 H 1 <0> 0.0596 49 H20 -5.6867 -1.4142 -0.4799 H 1 <0> 0.0646 50 H21 -5.2194 -1.0386 1.8323 H 1 <0> 0.3846 51 H22 -5.6370 0.8189 -2.0308 H 1 <0> 0.3708 52 H23 -4.0386 -0.8413 -5.1551 H 1 <0> 0.3747 53 H24 -3.0882 2.2385 -2.3104 H 1 <0> 0.4041 54 H25 -2.4318 4.7113 -3.9777 H 1 <0> 0.0886 55 H26 -3.4411 4.1483 -5.3314 H 1 <0> 0.0884 56 H27 -4.0260 3.9869 -3.6581 H 1 <0> 0.0757 57 H28 2.0338 -1.1820 -1.0389 H 1 <0> 0.3838 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 43 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 39 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 44 1 25 17 18 1 26 17 45 1 27 17 46 1 28 18 47 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 48 1 47 31 49 1 48 32 50 1 49 33 51 1 50 34 52 1 51 35 36 am 52 35 53 1 53 36 37 2 54 36 38 1 55 38 54 1 56 38 55 1 57 38 56 1 58 39 57 1 @MOLECULE ZINC00262400 22 24 0 0 0 SMALL USER_CHARGES oxanthrene @ATOM 1 C1 1.2065 -0.6818 -0.0131 C.ar 1 <0> -0.1075 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1075 3 C3 -0.0167 1.3790 0.0096 C.ar 1 <0> -0.1042 4 C4 1.1736 2.0871 0.0021 C.ar 1 <0> 0.0505 5 C5 2.3861 1.4048 -0.0127 C.ar 1 <0> 0.0506 6 C6 2.3985 0.0199 -0.0203 C.ar 1 <0> -0.1042 7 O1 3.5567 2.0974 -0.0193 O.3 1 <0> -0.2431 8 C7 3.5413 3.4575 -0.0114 C.ar 1 <0> 0.0505 9 C8 4.7315 4.1656 -0.0176 C.ar 1 <0> -0.1042 10 C9 4.7127 5.5487 -0.0091 C.ar 1 <0> -0.1075 11 C10 3.5083 6.2264 0.0051 C.ar 1 <0> -0.1075 12 C11 2.3163 5.5247 0.0118 C.ar 1 <0> -0.1042 13 C12 2.3287 4.1398 0.0033 C.ar 1 <0> 0.0505 14 O2 1.1581 3.4472 0.0099 O.3 1 <0> -0.2431 15 H1 1.2169 -1.7618 -0.0190 H 1 <0> 0.1406 16 H2 -0.9265 -0.5555 0.0076 H 1 <0> 0.1406 17 H3 -0.9591 1.9065 0.0169 H 1 <0> 0.1421 18 H4 3.3384 -0.5119 -0.0321 H 1 <0> 0.1421 19 H5 5.6739 3.6381 -0.0286 H 1 <0> 0.1421 20 H6 5.6413 6.1002 -0.0139 H 1 <0> 0.1406 21 H7 3.4978 7.3064 0.0113 H 1 <0> 0.1406 22 H8 1.3764 6.0565 0.0228 H 1 <0> 0.1421 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 14 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 19 1 18 10 11 ar 19 10 20 1 20 11 12 ar 21 11 21 1 22 12 13 ar 23 12 22 1 24 13 14 1 @MOLECULE ZINC05606971 37 39 0 0 0 SMALL USER_CHARGES [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfamate @ATOM 1 C1 -1.9899 -3.8813 -1.0683 C.ar 1 <0> 0.3488 2 N1 -2.4661 -3.9533 -2.2981 N.ar 1 <0> -0.5489 3 C2 -2.3506 -2.9330 -3.1416 C.ar 1 <0> 0.4566 4 C3 -1.7064 -1.7658 -2.6966 C.ar 1 <0> -0.0958 5 C4 -1.2169 -1.7394 -1.3800 C.ar 1 <0> 0.3025 6 N2 -1.3795 -2.8097 -0.6087 N.ar 1 <0> -0.5440 7 N3 -0.6455 -0.5032 -1.2136 N.pl3 1 <0> -0.4710 8 C5 -0.7961 0.1775 -2.3849 C.2 1 <0> 0.2933 9 N4 -1.4139 -0.5670 -3.2554 N.2 1 <0> -0.4679 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3220 11 H1 -0.5174 -0.3858 0.8810 H 1 <0> 0.1501 12 C7 1.4796 -0.4507 0.0295 C.3 1 <0> 0.0340 13 H2 1.6127 -1.3110 0.6855 H 1 <0> 0.1098 14 C8 2.1925 0.8037 0.6040 C.3 1 <0> 0.0351 15 H3 3.2222 0.8662 0.2518 H 1 <0> 0.1161 16 C9 1.3259 1.9371 -0.0002 C.3 1 <0> 0.2908 17 O1 -0.0173 1.4282 0.0099 O.3 1 <0> -0.3483 18 C10 1.4229 3.1971 0.8623 C.3 1 <0> 0.0660 19 O2 2.7719 3.6684 0.8670 O.3 1 <0> -0.7340 20 S1 2.9857 4.9250 1.6988 S.o2 1 <0> 2.8029 21 O3 4.3082 5.3699 1.4299 O.2 1 <0> -0.9504 22 O4 1.8473 5.7492 1.4895 O.2 1 <0> -0.9852 23 N5 2.9540 4.4696 3.2907 N.pl3 1 <0> -1.2668 24 F1 1.7311 2.2122 -1.3107 F 1 <0> -0.1660 25 O5 2.1374 0.8186 2.0319 O.3 1 <0> -0.5415 26 O6 1.9473 -0.7423 -1.2890 O.3 1 <0> -0.5320 27 N6 -2.8528 -3.0178 -4.4284 N.pl3 1 <0> -0.7506 28 H4 -2.1054 -4.7339 -0.4155 H 1 <0> 0.2094 29 H5 -0.4509 1.1849 -2.5650 H 1 <0> 0.2200 30 H6 0.7699 3.9683 0.4537 H 1 <0> 0.1290 31 H7 1.1159 2.9639 1.8819 H 1 <0> 0.1253 32 H8 2.8162 3.5388 3.5262 H 1 <0> 0.4172 33 H9 3.0733 5.1337 3.9876 H 1 <0> 0.4265 34 H10 2.5764 0.0655 2.4504 H 1 <0> 0.4018 35 H11 2.8707 -1.0275 -1.3246 H 1 <0> 0.3938 36 H12 -2.4080 -3.7724 -4.9107 H 1 <0> 0.3676 37 H13 -2.7622 -2.2662 -5.0348 H 1 <0> 0.3838 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 19 1 28 18 30 1 29 18 31 1 30 19 20 1 31 20 21 2 32 20 22 2 33 20 23 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC08216841 64 63 0 0 0 SMALL USER_CHARGES (2-amino-3-hydroxy-octadecoxy)phosphonic acid @ATOM 1 C1 -0.1797 1.1797 -17.4803 C.3 1 <0> -0.1541 2 C2 -0.8958 1.6732 -16.2215 C.3 1 <0> -0.1262 3 C3 -0.1558 1.1663 -14.9820 C.3 1 <0> -0.1212 4 C4 -0.8720 1.6597 -13.7232 C.3 1 <0> -0.1213 5 C5 -0.1320 1.1529 -12.4836 C.3 1 <0> -0.1206 6 C6 -0.8481 1.6463 -11.2248 C.3 1 <0> -0.1208 7 C7 -0.1081 1.1395 -9.9853 C.3 1 <0> -0.1204 8 C8 -0.8243 1.6329 -8.7265 C.3 1 <0> -0.1209 9 C9 -0.0843 1.1261 -7.4870 C.3 1 <0> -0.1202 10 C10 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.1213 11 C11 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1199 12 C12 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1217 13 C13 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1202 14 C14 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1175 15 C15 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1651 16 C16 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0985 17 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1184 18 C17 0.0786 1.1786 2.5031 C.3 1 <0> -0.0084 19 H2 0.1720 0.0932 2.5400 H 1 <0> 0.1414 20 C18 -0.6375 1.6720 3.7619 C.3 1 <0> 0.1013 21 O1 0.0536 1.1986 4.9196 O.3 1 <0> -0.7620 22 P1 -0.4235 1.5282 6.4216 P.3 1 <0> 2.1073 23 O2 -0.5382 2.9938 6.5924 O.2 1 <0> -1.1504 24 O3 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5276 25 H3 0.8429 1.5570 -17.4880 H 1 <0> 0.0532 26 H4 -0.1649 0.0899 -17.4863 H 1 <0> 0.0533 27 H5 -0.7069 1.5408 -18.3634 H 1 <0> 0.0532 28 H6 -1.9184 1.2959 -16.2138 H 1 <0> 0.0603 29 H7 -0.9106 2.7630 -16.2155 H 1 <0> 0.0603 30 H8 0.8668 1.5436 -14.9897 H 1 <0> 0.0604 31 H9 -0.1411 0.0764 -14.9880 H 1 <0> 0.0605 32 H10 -1.8946 1.2825 -13.7154 H 1 <0> 0.0606 33 H11 -0.8868 2.7496 -13.7172 H 1 <0> 0.0605 34 H12 0.8906 1.5302 -12.4914 H 1 <0> 0.0602 35 H13 -0.1172 0.0630 -12.4896 H 1 <0> 0.0604 36 H14 -1.8707 1.2690 -11.2171 H 1 <0> 0.0606 37 H15 -0.8629 2.7362 -11.2188 H 1 <0> 0.0604 38 H16 0.9145 1.5168 -9.9930 H 1 <0> 0.0600 39 H17 -0.0933 0.0496 -9.9913 H 1 <0> 0.0603 40 H18 -1.8469 1.2556 -8.7188 H 1 <0> 0.0608 41 H19 -0.8390 2.7228 -8.7205 H 1 <0> 0.0605 42 H20 0.9383 1.5033 -7.4947 H 1 <0> 0.0598 43 H21 -0.0695 0.0362 -7.4930 H 1 <0> 0.0603 44 H22 -1.8230 1.2422 -6.2204 H 1 <0> 0.0614 45 H23 -0.8152 2.7094 -6.2222 H 1 <0> 0.0607 46 H24 0.9622 1.4899 -4.9964 H 1 <0> 0.0595 47 H25 -0.0456 0.0228 -4.9946 H 1 <0> 0.0605 48 H26 -1.7991 1.2288 -3.7221 H 1 <0> 0.0634 49 H27 -0.7913 2.6960 -3.7239 H 1 <0> 0.0618 50 H28 0.9860 1.4765 -2.4981 H 1 <0> 0.0592 51 H29 -0.0218 0.0093 -2.4963 H 1 <0> 0.0622 52 H30 -1.7753 1.2154 -1.2238 H 1 <0> 0.0775 53 H31 -0.7675 2.6825 -1.2255 H 1 <0> 0.0666 54 H32 0.0021 -0.0041 0.0020 H 1 <0> 0.0818 55 H33 1.0099 1.4631 0.0003 H 1 <0> 0.0649 56 H34 -0.6523 2.7619 3.7679 H 1 <0> 0.0612 57 H35 -1.6601 1.2947 3.7696 H 1 <0> 0.0903 58 H36 1.9333 1.4235 1.6437 H 1 <0> 0.4193 59 H37 1.3561 2.7895 2.3965 H 1 <0> 0.4306 60 H38 -2.0229 0.0250 1.3720 H 1 <0> 0.3869 61 O4 -1.8549 0.8427 6.6925 O.3 1 <0> -1.1817 62 O5 0.6554 0.9488 7.4667 O.3 1 <0> -1.1608 63 N1 1.4252 1.7748 2.4537 N.4 1 <0> -0.6335 64 H39 1.9380 1.5215 3.3065 H 1 <0> 0.4554 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 1 36 12 48 1 37 12 49 1 38 13 14 1 39 13 50 1 40 13 51 1 41 14 15 1 42 14 52 1 43 14 53 1 44 15 16 1 45 15 54 1 46 15 55 1 47 16 17 1 48 16 18 1 49 16 24 1 50 18 19 1 51 18 20 1 52 18 63 1 53 20 21 1 54 20 56 1 55 20 57 1 56 21 22 1 57 22 23 2 58 22 61 1 59 22 62 1 60 24 60 1 61 58 63 1 62 59 63 1 63 63 64 1 @MOLECULE ZINC04655034 75 76 0 0 0 SMALL USER_CHARGES 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)chroman-6-ol @ATOM 1 C1 -11.6280 6.3780 -1.5979 C.3 1 <0> -0.1136 2 C2 -10.6086 6.6299 -2.6789 C.ar 1 <0> -0.0767 3 C3 -9.4425 5.8930 -2.7143 C.ar 1 <0> -0.1083 4 C4 -8.4985 6.1209 -3.7100 C.ar 1 <0> 0.1380 5 C5 -8.7329 7.0889 -4.6708 C.ar 1 <0> -0.1493 6 C6 -9.9025 7.8291 -4.6335 C.ar 1 <0> -0.0774 7 C7 -10.8414 7.6023 -3.6399 C.ar 1 <0> 0.0704 8 O1 -11.9887 8.3315 -3.6074 O.3 1 <0> -0.4905 9 C8 -10.1557 8.8854 -5.6781 C.3 1 <0> -0.1159 10 C9 -7.7398 7.3589 -5.7728 C.3 1 <0> -0.0771 11 C10 -6.3755 6.7792 -5.3914 C.3 1 <0> -0.1482 12 C11 -6.5832 5.3397 -4.9037 C.3 1 <0> 0.1180 13 O2 -7.3609 5.3766 -3.7063 O.3 1 <0> -0.2993 14 C12 -7.3231 4.5347 -5.9740 C.3 1 <0> -0.1783 15 C13 -5.2270 4.6919 -4.6174 C.3 1 <0> -0.0954 16 C14 -5.4328 3.2237 -4.2392 C.3 1 <0> -0.0968 17 C15 -4.0969 2.5856 -3.9573 C.2 1 <0> -0.1652 18 C16 -3.8530 2.0705 -2.7778 C.2 1 <0> -0.1236 19 C17 -4.9510 1.9908 -1.7487 C.3 1 <0> -0.1211 20 C18 -2.4744 1.5574 -2.4502 C.3 1 <0> -0.0770 21 C19 -1.6806 2.6509 -1.7326 C.3 1 <0> -0.0861 22 C20 -0.3020 2.1379 -1.4049 C.2 1 <0> -0.1637 23 C21 0.7536 2.7308 -1.9052 C.2 1 <0> -0.1261 24 C22 0.5882 3.8499 -2.9009 C.3 1 <0> -0.1176 25 C23 2.1333 2.2938 -1.4851 C.3 1 <0> -0.0780 26 C24 2.6763 1.2797 -2.4939 C.3 1 <0> -0.0893 27 C25 4.0560 0.8427 -2.0738 C.2 1 <0> -0.1688 28 C26 4.2905 -0.4180 -1.8058 C.2 1 <0> -0.1324 29 C27 3.1677 -1.4216 -1.8611 C.3 1 <0> -0.1221 30 C28 5.6832 -0.8646 -1.4424 C.3 1 <0> -0.1188 31 C29 -9.1908 4.8364 -1.6697 C.3 1 <0> -0.1045 32 H1 -12.3334 5.6179 -1.9337 H 1 <0> 0.0703 33 H2 -11.1231 6.0320 -0.6960 H 1 <0> 0.0708 34 H3 -12.1647 7.3018 -1.3823 H 1 <0> 0.0746 35 H4 -12.7170 7.9413 -4.1098 H 1 <0> 0.3833 36 H5 -10.6782 8.4409 -6.5251 H 1 <0> 0.0698 37 H6 -10.7670 9.6801 -5.2505 H 1 <0> 0.0742 38 H7 -9.2049 9.2992 -6.0142 H 1 <0> 0.0696 39 H8 -8.0861 6.8931 -6.6953 H 1 <0> 0.0795 40 H9 -7.6473 8.4347 -5.9221 H 1 <0> 0.0834 41 H10 -5.9328 7.3768 -4.5945 H 1 <0> 0.0768 42 H11 -5.7187 6.7813 -6.2612 H 1 <0> 0.0843 43 H12 -7.4769 3.5152 -5.6203 H 1 <0> 0.0704 44 H13 -8.2885 4.9990 -6.1752 H 1 <0> 0.0635 45 H14 -6.7309 4.5165 -6.8889 H 1 <0> 0.0721 46 H15 -4.7413 5.2147 -3.7935 H 1 <0> 0.0738 47 H16 -4.6000 4.7535 -5.5069 H 1 <0> 0.0818 48 H17 -5.9185 2.7009 -5.0631 H 1 <0> 0.0703 49 H18 -6.0598 3.1621 -3.3498 H 1 <0> 0.0812 50 H19 -3.3407 2.5531 -4.7277 H 1 <0> 0.1061 51 H20 -4.9638 2.9077 -1.1594 H 1 <0> 0.0660 52 H21 -5.9109 1.8678 -2.2502 H 1 <0> 0.0672 53 H22 -4.7724 1.1393 -1.0920 H 1 <0> 0.0603 54 H23 -1.9612 1.2809 -3.3712 H 1 <0> 0.0660 55 H24 -2.5561 0.6839 -1.8034 H 1 <0> 0.0668 56 H25 -2.1938 2.9275 -0.8116 H 1 <0> 0.0701 57 H26 -1.5989 3.5245 -2.3794 H 1 <0> 0.0713 58 H27 -0.1844 1.2787 -0.7611 H 1 <0> 0.1068 59 H28 0.0962 4.6949 -2.4193 H 1 <0> 0.0652 60 H29 1.5676 4.1593 -3.2657 H 1 <0> 0.0593 61 H30 -0.0189 3.5048 -3.7378 H 1 <0> 0.0650 62 H31 2.7937 3.1602 -1.4495 H 1 <0> 0.0691 63 H32 2.0839 1.8337 -0.4982 H 1 <0> 0.0667 64 H33 2.0159 0.4133 -2.5295 H 1 <0> 0.0730 65 H34 2.7257 1.7397 -3.4808 H 1 <0> 0.0700 66 H35 4.8514 1.5688 -1.9936 H 1 <0> 0.1074 67 H36 3.0339 -1.7609 -2.8882 H 1 <0> 0.0660 68 H37 3.4102 -2.2734 -1.2257 H 1 <0> 0.0608 69 H38 2.2469 -0.9564 -1.5092 H 1 <0> 0.0672 70 H39 5.8154 -0.7993 -0.3624 H 1 <0> 0.0659 71 H40 5.8298 -1.8955 -1.7646 H 1 <0> 0.0626 72 H41 6.4115 -0.2222 -1.9372 H 1 <0> 0.0616 73 H42 -8.6699 5.2807 -0.8215 H 1 <0> 0.0679 74 H43 -10.1420 4.4221 -1.3354 H 1 <0> 0.0660 75 H44 -8.5785 4.0420 -2.0965 H 1 <0> 0.0705 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 31 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 11 1 21 10 39 1 22 10 40 1 23 11 12 1 24 11 41 1 25 11 42 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 43 1 30 14 44 1 31 14 45 1 32 15 16 1 33 15 46 1 34 15 47 1 35 16 17 1 36 16 48 1 37 16 49 1 38 17 18 2 39 17 50 1 40 18 19 1 41 18 20 1 42 19 51 1 43 19 52 1 44 19 53 1 45 20 21 1 46 20 54 1 47 20 55 1 48 21 22 1 49 21 56 1 50 21 57 1 51 22 23 2 52 22 58 1 53 23 24 1 54 23 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 2 65 27 66 1 66 28 29 1 67 28 30 1 68 29 67 1 69 29 68 1 70 29 69 1 71 30 70 1 72 30 71 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 @MOLECULE ZINC13348010 57 58 0 0 0 SMALL USER_CHARGES N-[(2S,3R,4R,5S,6S)-5-[(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 1.6467 -3.6782 1.6088 C.3 1 <0> -0.1685 2 C2 1.2505 -2.5028 0.7530 C.2 1 <0> 0.5125 3 O1 1.5092 -2.5008 -0.4319 O.2 1 <0> -0.5576 4 N1 0.6087 -1.4537 1.3045 N.am 1 <0> -0.6920 5 C3 0.1326 -0.3581 0.4564 C.3 1 <0> 0.1024 6 H1 -0.1843 -0.7544 -0.5084 H 1 <0> 0.1033 7 C4 1.2618 0.6555 0.2475 C.3 1 <0> 0.0727 8 H2 2.1271 0.1534 -0.1852 H 1 <0> 0.0760 9 C5 1.6451 1.2623 1.6007 C.3 1 <0> 0.0692 10 H3 2.4108 2.0241 1.4546 H 1 <0> 0.0992 11 C6 0.4052 1.8966 2.2364 C.3 1 <0> 0.1185 12 H4 0.0448 2.7058 1.6012 H 1 <0> 0.0907 13 O2 -0.6168 0.9073 2.3740 O.3 1 <0> -0.3858 14 C7 -1.0489 0.3387 1.1362 C.3 1 <0> 0.2656 15 H5 -1.4286 1.1275 0.4867 H 1 <0> 0.0714 16 O3 -2.0849 -0.6135 1.3851 O.3 1 <0> -0.5364 17 C8 0.7664 2.4523 3.6154 C.3 1 <0> 0.0894 18 O4 -0.3714 3.1094 4.1771 O.3 1 <0> -0.5669 19 O5 2.1496 0.2366 2.4583 O.3 1 <0> -0.3201 20 C9 3.5616 0.0394 2.3603 C.3 1 <0> 0.2476 21 H6 3.8387 -0.0909 1.3142 H 1 <0> 0.0655 22 C10 3.9591 -1.2084 3.1533 C.3 1 <0> 0.1416 23 H7 3.4770 -2.0845 2.7195 H 1 <0> 0.1092 24 C11 5.4801 -1.3789 3.0934 C.3 1 <0> 0.1004 25 H8 5.7885 -1.5413 2.0606 H 1 <0> 0.0766 26 C12 6.1467 -0.1100 3.6336 C.3 1 <0> 0.0484 27 H9 7.2294 -0.1998 3.5443 H 1 <0> 0.0736 28 C13 5.6648 1.0954 2.8221 C.3 1 <0> 0.0696 29 H10 5.9696 0.9790 1.7821 H 1 <0> 0.0776 30 O6 4.2400 1.1779 2.8948 O.3 1 <0> -0.3779 31 C14 6.2798 2.3743 3.3940 C.3 1 <0> 0.0827 32 O7 5.9229 3.4849 2.5685 O.3 1 <0> -0.5618 33 O8 5.7940 0.0671 5.0070 O.3 1 <0> -0.5310 34 O9 5.8674 -2.4992 3.8914 O.3 1 <0> -0.5244 35 N2 3.5380 -1.0567 4.5482 N.am 1 <0> -0.6900 36 C15 3.2988 -2.1478 5.3024 C.2 1 <0> 0.5222 37 O10 3.3438 -3.2521 4.8028 O.2 1 <0> -0.5389 38 C16 2.9755 -1.9958 6.7664 C.3 1 <0> -0.1686 39 O11 0.8204 1.6909 -0.6328 O.3 1 <0> -0.5551 40 H11 1.2736 -3.5319 2.6224 H 1 <0> 0.0789 41 H12 1.2199 -4.5908 1.1927 H 1 <0> 0.0949 42 H13 2.7333 -3.7622 1.6302 H 1 <0> 0.0934 43 H14 0.4621 -1.4241 2.2628 H 1 <0> 0.4132 44 H15 -2.8663 -0.2410 1.8161 H 1 <0> 0.3911 45 H16 1.0726 1.6345 4.2678 H 1 <0> 0.0637 46 H17 1.5855 3.1647 3.5169 H 1 <0> 0.0636 47 H18 -0.2147 3.4869 5.0535 H 1 <0> 0.3819 48 H19 5.9049 2.5374 4.4044 H 1 <0> 0.0601 49 H20 7.3649 2.2753 3.4206 H 1 <0> 0.0653 50 H21 6.2793 4.3310 2.8719 H 1 <0> 0.3856 51 H22 6.1782 0.8560 5.4133 H 1 <0> 0.3719 52 H23 6.8205 -2.6619 3.9047 H 1 <0> 0.3768 53 H24 3.4313 -0.1710 4.9291 H 1 <0> 0.4051 54 H25 1.8938 -1.9861 6.9005 H 1 <0> 0.0879 55 H26 3.4029 -2.8308 7.3215 H 1 <0> 0.0893 56 H27 3.3959 -1.0605 7.1361 H 1 <0> 0.0752 57 H28 0.5586 1.3770 -1.5092 H 1 <0> 0.3912 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 43 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 39 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 44 1 25 17 18 1 26 17 45 1 27 17 46 1 28 18 47 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 48 1 47 31 49 1 48 32 50 1 49 33 51 1 50 34 52 1 51 35 36 am 52 35 53 1 53 36 37 2 54 36 38 1 55 38 54 1 56 38 55 1 57 38 56 1 58 39 57 1 @MOLECULE ZINC18185147 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0472 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0864 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1113 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0105 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1344 6 C4 -1.4086 -2.0397 -0.1212 C.2 1 <0> 0.3208 7 O1 -1.8514 -2.6444 -1.0681 O.2 1 <0> -0.4424 8 O2 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5386 9 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5440 10 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.5655 11 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0661 12 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0528 13 H5 -0.9979 -2.5789 0.7197 H 1 <0> 0.1117 14 H6 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3857 15 H7 0.1188 -0.2046 2.0138 H 1 <0> 0.3797 16 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 13 1 13 8 14 1 14 9 15 1 15 10 16 1 @MOLECULE ZINC13348014 57 58 0 0 0 SMALL USER_CHARGES N-[(2S,3S,4R,5S,6S)-5-[(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -5.2164 -4.7440 -1.8627 C.3 1 <0> -0.1697 2 C2 -4.5012 -3.7100 -1.0319 C.2 1 <0> 0.5118 3 O1 -5.1120 -2.7616 -0.5865 O.2 1 <0> -0.5108 4 N1 -3.1827 -3.8391 -0.7838 N.am 1 <0> -0.7297 5 C3 -2.4874 -2.8339 0.0238 C.3 1 <0> 0.0982 6 H1 -3.1548 -2.4664 0.8034 H 1 <0> 0.1180 7 C4 -1.2469 -3.4621 0.6663 C.3 1 <0> 0.0791 8 H2 -1.5518 -4.2563 1.3478 H 1 <0> 0.0774 9 C5 -0.4865 -2.3835 1.4440 C.3 1 <0> 0.0693 10 H3 0.4272 -2.8093 1.8587 H 1 <0> 0.1044 11 C6 -0.1313 -1.2360 0.4949 C.3 1 <0> 0.1158 12 H4 0.5287 -1.6046 -0.2904 H 1 <0> 0.0904 13 O2 -1.3267 -0.7174 -0.0918 O.3 1 <0> -0.3828 14 C7 -2.0549 -1.6690 -0.8704 C.3 1 <0> 0.2659 15 H5 -1.4202 -2.0433 -1.6736 H 1 <0> 0.0547 16 O3 -3.2112 -1.0424 -1.4294 O.3 1 <0> -0.5226 17 C8 0.5759 -0.1273 1.2770 C.3 1 <0> 0.0887 18 O4 1.0052 0.8934 0.3737 O.3 1 <0> -0.5672 19 O5 -1.3073 -1.8895 2.5043 O.3 1 <0> -0.3193 20 C9 -1.1602 -2.6028 3.7338 C.3 1 <0> 0.2460 21 H6 -1.2499 -3.6728 3.5462 H 1 <0> 0.0681 22 C10 -2.2515 -2.1627 4.7131 C.3 1 <0> 0.1417 23 H7 -3.2303 -2.4151 4.3052 H 1 <0> 0.1097 24 C11 -2.0511 -2.8868 6.0479 C.3 1 <0> 0.1018 25 H8 -2.1645 -3.9610 5.9022 H 1 <0> 0.0770 26 C12 -0.6437 -2.5866 6.5727 C.3 1 <0> 0.0476 27 H9 -0.4725 -3.1422 7.4948 H 1 <0> 0.0739 28 C13 0.3856 -3.0104 5.5216 C.3 1 <0> 0.0700 29 H10 0.3163 -4.0857 5.3576 H 1 <0> 0.0782 30 O6 0.1235 -2.3235 4.2962 O.3 1 <0> -0.3779 31 C14 1.7912 -2.6587 6.0131 C.3 1 <0> 0.0821 32 O7 2.7583 -3.1567 5.0863 O.3 1 <0> -0.5623 33 O8 -0.5175 -1.1861 6.8272 O.3 1 <0> -0.5309 34 O9 -3.0211 -2.4273 6.9914 O.3 1 <0> -0.5233 35 N2 -2.1658 -0.7154 4.9235 N.am 1 <0> -0.6898 36 C15 -3.2692 -0.0162 5.2555 C.2 1 <0> 0.5207 37 O10 -4.3330 -0.5851 5.3800 O.2 1 <0> -0.5387 38 C16 -3.1810 1.4726 5.4719 C.3 1 <0> -0.1684 39 O11 -0.4018 -4.0034 -0.3509 O.3 1 <0> -0.5501 40 H11 -4.5096 -5.5142 -2.1717 H 1 <0> 0.0733 41 H12 -6.0125 -5.1973 -1.2721 H 1 <0> 0.0952 42 H13 -5.6443 -4.2685 -2.7452 H 1 <0> 0.0963 43 H14 -2.6942 -4.5976 -1.1400 H 1 <0> 0.3930 44 H15 -3.0119 -0.2934 -2.0076 H 1 <0> 0.3828 45 H16 -0.1130 0.2991 2.0062 H 1 <0> 0.0647 46 H17 1.4411 -0.5424 1.7939 H 1 <0> 0.0643 47 H18 1.4626 1.6302 0.8015 H 1 <0> 0.3822 48 H19 1.8880 -1.5760 6.0926 H 1 <0> 0.0605 49 H20 1.9581 -3.1112 6.9906 H 1 <0> 0.0656 50 H21 3.6739 -2.9696 5.3348 H 1 <0> 0.3857 51 H22 0.3523 -0.9233 7.1580 H 1 <0> 0.3718 52 H23 -2.9483 -2.8399 7.8629 H 1 <0> 0.3756 53 H24 -1.3150 -0.2604 4.8239 H 1 <0> 0.4052 54 H25 -3.3601 1.9881 4.5284 H 1 <0> 0.0891 55 H26 -3.9309 1.7787 6.2013 H 1 <0> 0.0889 56 H27 -2.1882 1.7277 5.8426 H 1 <0> 0.0762 57 H28 -0.8200 -4.6937 -0.8836 H 1 <0> 0.3829 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 43 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 39 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 44 1 25 17 18 1 26 17 45 1 27 17 46 1 28 18 47 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 48 1 47 31 49 1 48 32 50 1 49 33 51 1 50 34 52 1 51 35 36 am 52 35 53 1 53 36 37 2 54 36 38 1 55 38 54 1 56 38 55 1 57 38 56 1 58 39 57 1 @MOLECULE ZINC03645145 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6083 -0.2830 -0.8285 C.3 1 <0> -0.1508 2 C2 -0.1572 -0.0943 -0.3817 C.3 1 <0> -0.1044 3 C3 0.0839 -0.8755 0.9116 C.3 1 <0> -0.1587 4 C4 0.7835 -0.6106 -1.4723 C.3 1 <0> -0.1244 5 C5 2.2304 -0.2918 -1.0907 C.3 1 <0> -0.0524 6 H1 2.4421 -0.6946 -0.1002 H 1 <0> 0.1340 7 C6 3.1641 -0.9147 -2.0964 C.2 1 <0> 0.4871 8 O1 3.5015 -0.2868 -3.0855 O.co2 1 <0> -0.6698 9 O2 3.5820 -2.0465 -1.9208 O.co2 1 <0> -0.6374 10 N1 2.4243 1.1643 -1.0788 N.4 1 <0> -0.6138 11 H2 -1.7831 0.2827 -1.7437 H 1 <0> 0.0585 12 H3 -1.7969 -1.3405 -1.0134 H 1 <0> 0.0630 13 H4 -2.2785 0.0744 -0.0468 H 1 <0> 0.0607 14 H5 0.0347 0.9645 -0.2077 H 1 <0> 0.0592 15 H6 -0.1079 -1.9343 0.7376 H 1 <0> 0.0667 16 H7 1.1177 -0.7411 1.2299 H 1 <0> 0.0546 17 H8 -0.5862 -0.5077 1.6885 H 1 <0> 0.0619 18 H9 0.6639 -1.6892 -1.5746 H 1 <0> 0.1063 19 H10 0.5424 -0.1270 -2.4189 H 1 <0> 0.0843 20 H11 3.3997 1.3725 -0.9262 H 1 <0> 0.4309 21 H12 2.1326 1.5497 -1.9646 H 1 <0> 0.4315 22 H13 1.8736 1.5709 -0.3375 H 1 <0> 0.4127 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 2 18 7 9 1 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE ZINC00519174 31 33 0 0 0 SMALL USER_CHARGES 7-hydroxy-2-(4-hydroxyphenyl)-chroman-4-one @ATOM 1 C1 -2.0897 -0.5817 1.2485 C.ar 1 <0> -0.0722 2 C2 -3.3870 -1.0548 1.2899 C.ar 1 <0> -0.1462 3 C3 -4.0046 -1.4852 0.1245 C.ar 1 <0> 0.1174 4 C4 -3.3193 -1.4340 -1.0806 C.ar 1 <0> -0.1444 5 C5 -2.0241 -0.9548 -1.1176 C.ar 1 <0> -0.0829 6 C6 -1.4108 -0.5264 0.0452 C.ar 1 <0> -0.1043 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1461 8 H1 0.4924 -0.3562 -0.9055 H 1 <0> 0.0912 9 C8 -0.0188 1.5315 0.0105 C.3 1 <0> -0.1832 10 C9 1.4255 1.9998 -0.0008 C.2 1 <0> 0.4023 11 O1 1.7831 2.9501 -0.6652 O.2 1 <0> -0.4391 12 C10 2.3687 1.2415 0.8349 C.ar 1 <0> -0.2630 13 C11 3.6526 1.7334 1.0877 C.ar 1 <0> -0.0073 14 C12 4.5170 1.0093 1.8582 C.ar 1 <0> -0.1886 15 C13 4.1241 -0.2156 2.3922 C.ar 1 <0> 0.1810 16 C14 2.8525 -0.7149 2.1516 C.ar 1 <0> -0.1912 17 C15 1.9620 0.0082 1.3743 C.ar 1 <0> 0.1999 18 O2 0.7185 -0.4734 1.1439 O.3 1 <0> -0.3005 19 O3 4.9926 -0.9266 3.1543 O.3 1 <0> -0.4938 20 O4 -5.2789 -1.9559 0.1634 O.3 1 <0> -0.4990 21 H2 -1.6068 -0.2509 2.1561 H 1 <0> 0.1332 22 H3 -3.9184 -1.0937 2.2293 H 1 <0> 0.1335 23 H4 -3.7980 -1.7682 -1.9892 H 1 <0> 0.1347 24 H5 -1.4904 -0.9144 -2.0556 H 1 <0> 0.1319 25 H6 -0.5066 1.8627 -0.7972 H 1 <0> 0.1028 26 H7 -0.5186 1.8911 0.9099 H 1 <0> 0.1167 27 H8 3.9600 2.6829 0.6749 H 1 <0> 0.1424 28 H9 5.5092 1.3881 2.0544 H 1 <0> 0.1399 29 H10 2.5566 -1.6656 2.5701 H 1 <0> 0.1464 30 H11 4.9463 -0.7219 4.0982 H 1 <0> 0.4017 31 H12 -5.3417 -2.9090 0.3140 H 1 <0> 0.3947 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 @MOLECULE ZINC01692442 14 14 0 0 0 SMALL USER_CHARGES thiolane 1-oxide @ATOM 1 C1 -0.0186 1.5171 0.0104 C.3 1 <0> -0.1174 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1173 3 C3 1.4232 -0.6104 -0.0148 C.3 1 <0> -0.4167 4 S1 2.4185 0.7858 0.6690 S.o 1 <0> 1.1997 5 O1 3.6956 0.8065 0.0462 O.2 1 <0> -0.8556 6 C4 1.3856 2.1618 0.0004 C.3 1 <0> -0.4167 7 H1 -0.5661 1.8624 -0.8666 H 1 <0> 0.0689 8 H2 -0.5492 1.8529 0.9013 H 1 <0> 0.0808 9 H3 -0.5192 -0.3639 0.8891 H 1 <0> 0.0810 10 H4 -0.5332 -0.3544 -0.8805 H 1 <0> 0.0689 11 H5 1.4829 -1.4869 0.6303 H 1 <0> 0.1222 12 H6 1.7337 -0.8529 -1.0311 H 1 <0> 0.0900 13 H7 1.6896 2.4232 -1.0132 H 1 <0> 0.0900 14 H8 1.4216 3.0325 0.6552 H 1 <0> 0.1223 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 6 1 13 6 13 1 14 6 14 1 @MOLECULE ZINC04215039 55 58 0 0 0 SMALL USER_CHARGES 17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 3.7353 3.0630 3.6278 C.3 1 <0> -0.1536 2 C2 2.5338 3.1033 4.5741 C.3 1 <0> -0.0837 3 H1 2.0341 4.0681 4.4873 H 1 <0> 0.0782 4 C3 3.0105 2.9022 6.0144 C.3 1 <0> -0.0939 5 C4 3.5958 1.5076 6.1433 C.2 1 <0> -0.0117 6 C5 4.7868 1.3848 6.7281 C.2 1 <0> -0.2453 7 C6 5.3812 0.0562 6.9113 C.2 1 <0> 0.3871 8 O1 6.5734 -0.0920 7.0811 O.2 1 <0> -0.4582 9 C7 4.4277 -1.1221 6.8767 C.3 1 <0> -0.1591 10 C8 3.5573 -0.9703 5.6299 C.3 1 <0> -0.1053 11 C9 2.8008 0.3461 5.6309 C.3 1 <0> -0.0285 12 C10 2.3002 0.6428 4.2119 C.3 1 <0> -0.0697 13 H2 3.1571 0.7203 3.5427 H 1 <0> 0.0764 14 C11 1.5542 1.9850 4.2066 C.3 1 <0> -0.0710 15 H3 0.7340 1.9580 4.9240 H 1 <0> 0.0874 16 C12 1.0240 2.2095 2.8020 C.3 1 <0> -0.0827 17 H4 1.8391 2.1741 2.0792 H 1 <0> 0.0794 18 C13 0.1704 3.4676 2.6065 C.3 1 <0> -0.1131 19 C14 -0.6705 3.1252 1.3465 C.3 1 <0> -0.1509 20 C15 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1368 21 C16 -0.0056 1.0839 2.5148 C.3 1 <0> -0.0480 22 C17 0.7736 -0.2100 2.3771 C.3 1 <0> -0.1026 23 C18 1.4083 -0.5038 3.7457 C.3 1 <0> -0.1235 24 C19 -0.9944 0.9720 3.6770 C.3 1 <0> -0.1365 25 C20 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1751 26 O2 -2.0861 1.1322 1.2708 O.3 1 <0> -0.5540 27 C21 1.5791 0.1720 6.5353 C.3 1 <0> -0.1504 28 H5 4.2334 2.0973 3.7138 H 1 <0> 0.0591 29 H6 3.3950 3.2063 2.6022 H 1 <0> 0.0581 30 H7 4.4335 3.8569 3.8931 H 1 <0> 0.0539 31 H8 2.1674 3.0095 6.6969 H 1 <0> 0.0843 32 H9 3.7731 3.6426 6.2562 H 1 <0> 0.0777 33 H10 5.3149 2.2638 7.0671 H 1 <0> 0.1329 34 H11 4.9511 -1.9734 6.8402 H 1 <0> 0.0824 35 H12 3.8020 -1.1185 7.7692 H 1 <0> 0.0988 36 H13 2.8417 -1.7916 5.5934 H 1 <0> 0.0840 37 H14 4.1929 -1.0145 4.7455 H 1 <0> 0.0684 38 H15 -0.4761 3.6328 3.4684 H 1 <0> 0.0703 39 H16 0.8017 4.3379 2.4273 H 1 <0> 0.0659 40 H17 -0.1897 3.5278 0.4550 H 1 <0> 0.0678 41 H18 -1.6765 3.5328 1.4459 H 1 <0> 0.0713 42 H19 0.1008 -1.0208 2.0978 H 1 <0> 0.0663 43 H20 1.5516 -0.0965 1.6221 H 1 <0> 0.0641 44 H21 0.6166 -0.6590 4.4787 H 1 <0> 0.0756 45 H22 2.0073 -1.4115 3.6723 H 1 <0> 0.0643 46 H23 -1.7703 0.2490 3.4255 H 1 <0> 0.0613 47 H24 -0.4671 0.6425 4.5722 H 1 <0> 0.0607 48 H25 -1.4502 1.9449 3.8611 H 1 <0> 0.0532 49 H26 0.0021 -0.0041 0.0020 H 1 <0> 0.0655 50 H27 1.0099 1.4631 0.0003 H 1 <0> 0.0656 51 H28 -0.5399 1.4469 -0.8751 H 1 <0> 0.0558 52 H29 -2.6018 1.4337 0.5104 H 1 <0> 0.3728 53 H30 0.9712 -0.6555 6.1695 H 1 <0> 0.0697 54 H31 1.9075 -0.0405 7.5527 H 1 <0> 0.0581 55 H32 0.9882 1.0879 6.5281 H 1 <0> 0.0636 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 14 1 7 2 4 1 8 4 5 1 9 4 31 1 10 4 32 1 11 5 11 1 12 5 6 2 13 6 7 1 14 6 33 1 15 7 8 2 16 7 9 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 11 1 21 10 36 1 22 10 37 1 23 11 12 1 24 11 27 1 25 12 13 1 26 12 23 1 27 12 14 1 28 14 15 1 29 14 16 1 30 16 17 1 31 16 21 1 32 16 18 1 33 18 19 1 34 18 38 1 35 18 39 1 36 19 20 1 37 19 40 1 38 19 41 1 39 20 21 1 40 20 25 1 41 20 26 1 42 21 22 1 43 21 24 1 44 22 23 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 @MOLECULE ZINC01532613 17 16 0 0 0 SMALL USER_CHARGES 2-oxohexanedioic acid @ATOM 1 C1 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0911 2 C2 2.7554 5.0768 0.0030 C.3 1 <0> -0.1556 3 C3 4.1946 5.5238 -0.0083 C.2 1 <0> 0.3184 4 O1 5.0815 4.7039 -0.0212 O.2 1 <0> -0.4438 5 C4 4.5236 6.9776 -0.0037 C.2 1 <0> 0.4297 6 O2 3.6332 7.8008 0.0093 O.co2 1 <0> -0.6154 7 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1565 8 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4601 9 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6394 10 H1 3.2039 3.1603 0.8785 H 1 <0> 0.0612 11 H2 3.1869 3.1698 -0.9014 H 1 <0> 0.0611 12 H3 2.2895 5.4325 -0.8072 H 1 <0> 0.0819 13 H4 2.2646 5.4550 0.8998 H 1 <0> 0.0886 14 H5 0.7272 3.4820 -0.8762 H 1 <0> 0.0619 15 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0622 16 O4 5.8089 7.3767 -0.0138 O.co2 1 <0> -0.7343 17 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7891 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 5 6 2 11 5 16 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC04228259 22 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid @ATOM 1 C1 -0.7561 1.5945 -1.2309 C.3 1 <0> 0.1292 2 H1 -1.7622 1.1757 -1.2500 H 1 <0> 0.0796 3 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1044 4 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0815 5 C3 -0.7318 1.5808 1.2656 C.3 1 <0> 0.0187 6 H3 -1.7404 1.1685 1.2937 H 1 <0> 0.0764 7 O1 -0.8009 3.0080 1.2427 O.3 1 <0> -0.3575 8 C4 -1.5267 3.5392 0.1322 C.3 1 <0> 0.2222 9 H4 -1.5496 4.6269 0.1997 H 1 <0> 0.0949 10 C5 -0.8395 3.1229 -1.1710 C.3 1 <0> 0.0615 11 H5 0.1657 3.5432 -1.2031 H 1 <0> 0.0925 12 O2 -1.5945 3.6052 -2.2842 O.3 1 <0> -0.5585 13 O3 -2.8627 3.0324 0.1497 O.3 1 <0> -0.5743 14 C6 0.0282 1.1340 2.4878 C.2 1 <0> 0.4710 15 O4 0.5424 1.9529 3.2123 O.co2 1 <0> -0.6074 16 O5 1.3275 1.5816 -0.0021 O.3 1 <0> -0.5539 17 O6 -0.0495 1.1989 -2.4083 O.3 1 <0> -0.5505 18 H6 -1.6903 4.5672 -2.3073 H 1 <0> 0.3782 19 H7 -3.3585 3.2580 0.9487 H 1 <0> 0.3822 20 H8 1.8569 1.2997 0.7564 H 1 <0> 0.3851 21 H9 -0.4649 1.4881 -3.2322 H 1 <0> 0.3765 22 O7 0.1339 -0.1736 2.7716 O.co2 1 <0> -0.7519 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 5 1 7 3 16 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 18 1 18 13 19 1 19 14 15 2 20 14 22 1 21 16 20 1 22 17 21 1 @MOLECULE ZINC01532623 27 26 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid @ATOM 1 C1 -4.4564 4.7032 -2.7269 C.3 1 <0> 0.1081 2 C2 -3.0702 4.0572 -2.6822 C.3 1 <0> 0.0803 3 H1 -2.9882 3.3173 -3.4784 H 1 <0> 0.1025 4 C3 -2.8694 3.3738 -1.3282 C.3 1 <0> 0.0507 5 H2 -2.9513 4.1137 -0.5320 H 1 <0> 0.1015 6 C4 -1.4832 2.7279 -1.2835 C.3 1 <0> 0.0703 7 H3 -0.7191 3.5038 -1.3309 H 1 <0> 0.1175 8 C5 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0366 9 H4 -1.3548 2.6270 0.8646 H 1 <0> 0.1004 10 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4523 11 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6395 12 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5377 13 O3 -1.3337 1.8434 -2.3959 O.3 1 <0> -0.5418 14 O4 -3.8693 2.3686 -1.1491 O.3 1 <0> -0.5316 15 O5 -2.0703 5.0624 -2.8613 O.3 1 <0> -0.5447 16 O6 -4.6898 5.2405 -4.0304 O.3 1 <0> -0.7554 17 P1 -6.0526 5.9953 -4.4366 P.3 1 <0> 2.1423 18 O7 -7.2078 5.1153 -4.1512 O.2 1 <0> -1.1703 19 H5 -5.2143 3.9527 -2.5023 H 1 <0> 0.0479 20 H6 -4.5081 5.5039 -1.9892 H 1 <0> 0.0302 21 H7 -2.4388 0.3563 -0.5840 H 1 <0> 0.3599 22 H8 -1.9820 1.1263 -2.4181 H 1 <0> 0.3564 23 H9 -3.8555 1.6756 -1.8233 H 1 <0> 0.3627 24 H10 -2.0841 5.7554 -2.1871 H 1 <0> 0.3637 25 O8 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7690 26 O9 -6.1888 7.3535 -3.5829 O.3 1 <0> -1.2068 27 O10 -6.0225 6.3492 -6.0069 O.3 1 <0> -1.1864 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 25 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC08844371 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0259 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3166 3 C2 0.6259 -0.6184 1.0416 C.ar 1 <0> 0.1336 4 C3 1.2018 0.1413 2.0504 C.ar 1 <0> -0.2083 5 C4 1.8360 -0.4792 3.1065 C.ar 1 <0> -0.0657 6 C5 1.8977 -1.8706 3.1602 C.ar 1 <0> -0.0679 7 C6 1.3180 -2.6307 2.1458 C.ar 1 <0> -0.0475 8 C7 0.6807 -2.0044 1.0951 C.ar 1 <0> -0.1503 9 C8 2.5794 -2.5411 4.2943 C.2 1 <0> -0.2337 10 C9 2.0923 -2.4417 5.5590 C.2 1 <0> 0.1256 11 O2 2.6672 -3.0418 6.6033 O.3 1 <0> -0.2156 12 C10 3.9219 -3.5276 6.5400 C.ar 1 <0> 0.1783 13 C11 4.6129 -3.8569 7.6991 C.ar 1 <0> -0.1741 14 C12 5.8984 -4.3634 7.6138 C.ar 1 <0> 0.1918 15 C13 6.5089 -4.5476 6.3748 C.ar 1 <0> -0.2090 16 C14 5.8454 -4.2251 5.2251 C.ar 1 <0> 0.0090 17 C15 4.5513 -3.7103 5.2957 C.ar 1 <0> -0.2499 18 C16 3.8013 -3.3393 4.0793 C.2 1 <0> 0.4324 19 O3 4.1704 -3.6688 2.9653 O.2 1 <0> -0.4510 20 O4 6.5711 -4.6834 8.7485 O.3 1 <0> -0.2866 21 C17 7.8939 -5.2015 8.5942 C.3 1 <0> 0.2227 22 H1 7.8843 -6.0115 7.8649 H 1 <0> 0.0741 23 C18 8.3945 -5.7323 9.9401 C.3 1 <0> 0.0666 24 H2 7.7585 -6.5551 10.2665 H 1 <0> 0.0751 25 C19 9.8342 -6.2305 9.7801 C.3 1 <0> 0.0795 26 H3 9.8559 -7.0630 9.0768 H 1 <0> 0.0813 27 C20 10.7023 -5.0866 9.2471 C.3 1 <0> 0.0898 28 H4 11.7168 -5.4477 9.0778 H 1 <0> 0.0767 29 C21 10.1126 -4.5807 7.9280 C.3 1 <0> 0.1118 30 H5 10.1322 -5.3825 7.1898 H 1 <0> 0.0824 31 O5 8.7630 -4.1618 8.1405 O.3 1 <0> -0.3615 32 C22 10.9400 -3.3986 7.4193 C.3 1 <0> 0.0893 33 O6 10.4617 -3.0009 6.1328 O.3 1 <0> -0.5684 34 O7 10.7271 -4.0220 10.1999 O.3 1 <0> -0.5284 35 O8 10.3343 -6.6620 11.0473 O.3 1 <0> -0.5451 36 O9 8.3556 -4.6845 10.9110 O.3 1 <0> -0.5202 37 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0566 38 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.1015 39 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0566 40 H9 1.1536 1.2194 2.0082 H 1 <0> 0.1313 41 H10 2.2845 0.1125 3.8908 H 1 <0> 0.1266 42 H11 1.3642 -3.7090 2.1846 H 1 <0> 0.1305 43 H12 0.2278 -2.5928 0.3108 H 1 <0> 0.1343 44 H13 1.2030 -1.8521 5.7261 H 1 <0> 0.2001 45 H14 4.1486 -3.7179 8.6642 H 1 <0> 0.1530 46 H15 7.5111 -4.9467 6.3232 H 1 <0> 0.1411 47 H16 6.3209 -4.3680 4.2660 H 1 <0> 0.1458 48 H17 10.8478 -2.5645 8.1149 H 1 <0> 0.0702 49 H18 11.9865 -3.6937 7.3426 H 1 <0> 0.0655 50 H19 10.9412 -2.2544 5.7483 H 1 <0> 0.3853 51 H20 11.0857 -4.2739 11.0619 H 1 <0> 0.3860 52 H21 9.8266 -7.3820 11.4460 H 1 <0> 0.3877 53 H22 7.4730 -4.3186 11.0596 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 42 1 16 8 43 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 44 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 45 1 26 14 15 ar 27 14 20 1 28 15 16 ar 29 15 46 1 30 16 17 ar 31 16 47 1 32 17 18 1 33 18 19 2 34 20 21 1 35 21 22 1 36 21 31 1 37 21 23 1 38 23 24 1 39 23 25 1 40 23 36 1 41 25 26 1 42 25 27 1 43 25 35 1 44 27 28 1 45 27 29 1 46 27 34 1 47 29 30 1 48 29 31 1 49 29 32 1 50 32 33 1 51 32 48 1 52 32 49 1 53 33 50 1 54 34 51 1 55 35 52 1 56 36 53 1 @MOLECULE ZINC01730395 35 37 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 3.7557 -3.6946 -1.1989 C.2 1 <0> 0.2523 2 N1 4.6691 -4.4001 -1.7993 N.2 1 <0> -0.4323 3 C2 4.2427 -5.6813 -1.9148 C.2 1 <0> -0.1205 4 C3 4.8003 -6.8594 -2.4646 C.2 1 <0> 0.5933 5 O1 5.9060 -6.8467 -2.9780 O.2 1 <0> -0.5128 6 N2 4.0770 -7.9995 -2.4061 N.am 1 <0> -0.6415 7 H1 4.4498 -8.8452 -2.7879 H 1 <0> 0.4268 8 C4 2.8420 -8.0025 -1.8294 C.2 1 <0> 0.5866 9 N3 2.3130 -6.9148 -1.3152 N.2 1 <0> -0.5486 10 C5 2.9678 -5.7481 -1.3413 C.2 1 <0> 0.2755 11 N4 2.6865 -4.4859 -0.8934 N.pl3 1 <0> -0.4410 12 C6 1.4594 -4.0606 -0.2156 C.3 1 <0> 0.2923 13 H2 0.5947 -4.5727 -0.6377 H 1 <0> 0.1096 14 C7 1.5598 -4.3357 1.3012 C.3 1 <0> -0.1879 15 C8 0.8436 -3.1299 1.9496 C.3 1 <0> 0.0772 16 H3 1.5330 -2.5718 2.5832 H 1 <0> 0.0859 17 C9 0.3952 -2.2689 0.7479 C.3 1 <0> 0.0888 18 H4 -0.6333 -2.5049 0.4749 H 1 <0> 0.0943 19 O2 1.2970 -2.6294 -0.3211 O.3 1 <0> -0.3388 20 C10 0.5294 -0.7812 1.0791 C.3 1 <0> 0.1396 21 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7521 22 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1312 23 O4 -0.7125 2.0831 1.2285 O.2 1 <0> -1.1646 24 O5 -0.2891 -3.5638 2.7051 O.3 1 <0> -0.5486 25 N5 2.1307 -9.1751 -1.7840 N.pl3 1 <0> -0.7491 26 H5 3.8321 -2.6407 -0.9756 H 1 <0> 0.2326 27 H6 2.6032 -4.3737 1.6142 H 1 <0> 0.0873 28 H7 1.0510 -5.2650 1.5574 H 1 <0> 0.0965 29 H8 1.5812 -0.5347 1.2240 H 1 <0> 0.0455 30 H9 -0.0246 -0.5607 1.9915 H 1 <0> 0.0598 31 H10 -0.0652 -4.1085 3.4720 H 1 <0> 0.3764 32 H11 1.9732 -9.5056 -2.7146 H 1 <0> 0.3690 33 H12 1.2504 -9.1929 -1.3768 H 1 <0> 0.3930 34 O6 1.4907 2.1630 -0.0006 O.3 1 <0> -1.1976 35 O7 -0.7984 2.1391 -1.2935 O.3 1 <0> -1.1779 @BOND 1 1 11 1 2 1 2 2 3 1 26 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 25 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 27 1 21 14 28 1 22 15 16 1 23 15 17 1 24 15 24 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 34 1 34 22 35 1 35 24 31 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC04284502 47 46 0 0 0 SMALL USER_CHARGES 15-hydroxypentadecanoic acid @ATOM 1 C1 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1201 2 C2 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1205 3 C3 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1206 4 C4 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1204 5 C5 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1195 6 C6 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1178 7 C7 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1219 8 C8 11.8189 15.4434 -0.0279 C.3 1 <0> 0.0736 9 O1 11.8744 16.8713 -0.0207 O.3 1 <0> -0.5771 10 C9 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 11 C10 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1193 12 C11 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 13 C12 2.7554 5.0768 0.0030 C.3 1 <0> -0.1199 14 C13 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 15 C14 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 16 C15 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 17 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 18 H1 5.2886 9.4297 -0.8878 H 1 <0> 0.0597 19 H2 5.3056 9.4201 0.8920 H 1 <0> 0.0597 20 H3 7.7653 9.1080 0.8669 H 1 <0> 0.0601 21 H4 7.7483 9.1175 -0.9130 H 1 <0> 0.0601 22 H5 6.8090 11.4123 -0.8917 H 1 <0> 0.0604 23 H6 6.8260 11.4027 0.8882 H 1 <0> 0.0604 24 H7 9.2858 11.0905 0.8630 H 1 <0> 0.0609 25 H8 9.2688 11.1001 -0.9169 H 1 <0> 0.0609 26 H9 8.3295 13.3948 -0.8956 H 1 <0> 0.0623 27 H10 8.3465 13.3853 0.8843 H 1 <0> 0.0623 28 H11 10.8063 13.0731 0.8591 H 1 <0> 0.0632 29 H12 10.7893 13.0826 -0.9207 H 1 <0> 0.0632 30 H13 9.8500 15.3774 -0.8994 H 1 <0> 0.0689 31 H14 9.8670 15.3678 0.8804 H 1 <0> 0.0689 32 H15 12.3268 15.0556 0.8553 H 1 <0> 0.0448 33 H16 12.3098 15.0652 -0.9246 H 1 <0> 0.0449 34 H17 12.7723 17.2301 -0.0274 H 1 <0> 0.3794 35 H18 6.2449 7.1254 0.8707 H 1 <0> 0.0599 36 H19 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 37 H20 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 38 H21 3.7851 7.4376 0.8959 H 1 <0> 0.0587 39 H22 4.7244 5.1428 0.8746 H 1 <0> 0.0595 40 H23 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 41 H24 2.2476 5.4646 -0.8801 H 1 <0> 0.0554 42 H25 2.2646 5.4550 0.8998 H 1 <0> 0.0554 43 H26 3.2039 3.1603 0.8785 H 1 <0> 0.0583 44 H27 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 45 H28 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 46 H29 0.7441 3.4725 0.9036 H 1 <0> 0.0612 47 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 10 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 7 31 1 23 8 9 1 24 8 32 1 25 8 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 12 1 31 11 37 1 32 11 38 1 33 12 13 1 34 12 39 1 35 12 40 1 36 13 14 1 37 13 41 1 38 13 42 1 39 14 15 1 40 14 43 1 41 14 44 1 42 15 16 1 43 15 45 1 44 15 46 1 45 16 17 2 46 16 47 1 @MOLECULE ZINC01678872 34 35 0 0 0 SMALL USER_CHARGES [3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.6872 -6.6858 5.1424 C.3 1 <0> -0.0723 2 C2 0.7177 -5.6665 4.6022 C.2 1 <0> -0.2816 3 C3 0.7228 -5.3452 3.2907 C.2 1 <0> 0.1849 4 N1 -0.1647 -4.4178 2.8168 N.am 1 <0> -0.5272 5 C4 -1.0457 -3.8269 3.6442 C.2 1 <0> 0.6894 6 O1 -1.8286 -3.0090 3.2011 O.2 1 <0> -0.5019 7 N2 -1.0692 -4.1246 4.9567 N.am 1 <0> -0.6631 8 H1 -1.7257 -3.6701 5.5588 H 1 <0> 0.4359 9 C5 -0.2111 -5.0332 5.4629 C.2 1 <0> 0.5594 10 O2 -0.2344 -5.3063 6.6494 O.2 1 <0> -0.5287 11 C6 -0.1596 -4.0695 1.3938 C.3 1 <0> 0.2935 12 H2 0.6688 -4.5687 0.8910 H 1 <0> 0.1156 13 C7 -1.4941 -4.4884 0.7470 C.3 1 <0> -0.1880 14 C8 -2.0698 -3.1693 0.1766 C.3 1 <0> 0.0796 15 H3 -2.7949 -2.7324 0.8632 H 1 <0> 0.0905 16 C9 -0.8037 -2.2815 0.0707 C.3 1 <0> 0.0959 17 H4 -0.2474 -2.5089 -0.8386 H 1 <0> 0.0888 18 O3 -0.0383 -2.6456 1.2395 O.3 1 <0> -0.3337 19 C10 -1.1801 -0.7991 0.1135 C.3 1 <0> 0.1410 20 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7541 21 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1342 22 O5 -0.7125 2.0831 1.2285 O.2 1 <0> -1.1649 23 O6 -2.6527 -3.3818 -1.1106 O.3 1 <0> -0.5482 24 H5 2.6025 -6.1851 5.4582 H 1 <0> 0.0671 25 H6 1.2398 -7.1967 5.9950 H 1 <0> 0.0718 26 H7 1.9207 -7.4130 4.3647 H 1 <0> 0.0657 27 H8 1.4238 -5.8182 2.6190 H 1 <0> 0.1764 28 H9 -1.3208 -5.2069 -0.0542 H 1 <0> 0.0963 29 H10 -2.1668 -4.9058 1.4962 H 1 <0> 0.0828 30 H11 -1.6790 -0.5780 1.0570 H 1 <0> 0.0461 31 H12 -1.8511 -0.5706 -0.7146 H 1 <0> 0.0559 32 H13 -3.4480 -3.9318 -1.0963 H 1 <0> 0.3742 33 O7 1.4907 2.1630 -0.0006 O.3 1 <0> -1.1803 34 O8 -0.7984 2.1391 -1.2935 O.3 1 <0> -1.2011 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 33 1 34 21 34 1 35 23 32 1 @MOLECULE ZINC33820503 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3875 2.4271 -0.2425 C.3 1 <0> -0.1471 2 C2 0.6912 0.9293 -0.3159 C.3 1 <0> -0.1096 3 C3 1.4731 0.6362 -1.5704 C.2 1 <0> -0.1578 4 C4 2.5986 -0.0304 -1.5000 C.2 1 <0> -0.1525 5 C5 3.0304 -0.6440 -0.1931 C.3 1 <0> -0.0863 6 C6 3.3171 -2.1094 -0.3966 C.2 1 <0> -0.1281 7 C7 4.5119 -2.6018 -0.0875 C.2 1 <0> -0.1398 8 C8 5.5034 -1.7540 0.5925 C.2 1 <0> -0.1101 9 C9 6.7301 -2.2138 0.8144 C.2 1 <0> -0.1864 10 C10 7.7458 -1.3453 1.5110 C.3 1 <0> 0.1435 11 H1 7.2950 -0.3833 1.7549 H 1 <0> 0.1014 12 C11 8.2081 -2.0327 2.7973 C.3 1 <0> -0.1289 13 C12 9.1296 -1.1122 3.5554 C.2 1 <0> -0.1643 14 C13 8.8887 -0.8341 4.8127 C.2 1 <0> -0.1406 15 C14 7.7979 -1.5666 5.5508 C.3 1 <0> -0.0838 16 C15 8.3586 -2.1571 6.8189 C.2 1 <0> -0.1736 17 C16 7.7867 -1.9009 7.9693 C.2 1 <0> -0.1361 18 C17 6.4790 -1.1531 8.0108 C.3 1 <0> -0.1059 19 C18 5.4666 -1.9419 8.8437 C.3 1 <0> -0.0866 20 C19 4.1390 -1.1826 8.8859 C.3 1 <0> -0.1838 21 C20 3.1418 -1.9596 9.7063 C.2 1 <0> 0.4877 22 O1 3.4632 -3.0221 10.2105 O.co2 1 <0> -0.6995 23 O2 2.0136 -1.5256 9.8658 O.co2 1 <0> -0.7092 24 O3 8.8680 -1.1409 0.6502 O.3 1 <0> -0.5564 25 H2 1.3225 2.9871 -0.2271 H 1 <0> 0.0545 26 H3 -0.1984 2.7221 -1.1130 H 1 <0> 0.0528 27 H4 -0.1780 2.6391 0.6649 H 1 <0> 0.0573 28 H5 1.2771 0.6344 0.5547 H 1 <0> 0.0775 29 H6 -0.2438 0.3693 -0.3313 H 1 <0> 0.0695 30 H7 1.1055 0.9756 -2.5275 H 1 <0> 0.1084 31 H8 3.2171 -0.1401 -2.3785 H 1 <0> 0.1084 32 H9 3.9308 -0.1437 0.1633 H 1 <0> 0.0820 33 H10 2.2349 -0.5283 0.5431 H 1 <0> 0.0884 34 H11 2.5515 -2.7594 -0.7938 H 1 <0> 0.1143 35 H12 4.7551 -3.6245 -0.3354 H 1 <0> 0.1146 36 H13 5.2342 -0.7578 0.9112 H 1 <0> 0.1195 37 H14 6.9993 -3.2099 0.4957 H 1 <0> 0.1131 38 H15 7.3415 -2.2686 3.4149 H 1 <0> 0.0896 39 H16 8.7377 -2.9521 2.5478 H 1 <0> 0.0720 40 H17 9.9887 -0.6819 3.0622 H 1 <0> 0.1114 41 H18 9.4717 -0.0799 5.3202 H 1 <0> 0.1087 42 H19 6.9958 -0.8711 5.7974 H 1 <0> 0.0871 43 H20 7.4057 -2.3650 4.9207 H 1 <0> 0.0791 44 H21 9.2317 -2.7914 6.7793 H 1 <0> 0.1042 45 H22 8.2525 -2.2256 8.8880 H 1 <0> 0.1077 46 H23 6.6352 -0.1729 8.4614 H 1 <0> 0.0644 47 H24 6.0983 -1.0303 6.9969 H 1 <0> 0.0696 48 H25 5.3105 -2.9220 8.3932 H 1 <0> 0.0588 49 H26 5.8474 -2.0646 9.8577 H 1 <0> 0.0587 50 H27 4.2951 -0.2025 9.3365 H 1 <0> 0.0550 51 H28 3.7583 -1.0599 7.8719 H 1 <0> 0.0544 52 H29 9.3191 -1.9562 0.3918 H 1 <0> 0.3730 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 30 1 10 4 5 1 11 4 31 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 2 16 6 34 1 17 7 8 1 18 7 35 1 19 8 9 2 20 8 36 1 21 9 10 1 22 9 37 1 23 10 11 1 24 10 12 1 25 10 24 1 26 12 13 1 27 12 38 1 28 12 39 1 29 13 14 2 30 13 40 1 31 14 15 1 32 14 41 1 33 15 16 1 34 15 42 1 35 15 43 1 36 16 17 2 37 16 44 1 38 17 18 1 39 17 45 1 40 18 19 1 41 18 46 1 42 18 47 1 43 19 20 1 44 19 48 1 45 19 49 1 46 20 21 1 47 20 50 1 48 20 51 1 49 21 22 2 50 21 23 1 51 24 52 1 @MOLECULE ZINC04228260 31 32 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -5.2517 -1.0529 5.2247 C.2 1 <0> -0.3106 2 C2 -4.2128 -0.2238 4.9872 C.2 1 <0> 0.1986 3 N1 -4.3809 1.1278 5.1184 N.am 1 <0> -0.5219 4 C3 -5.5743 1.6389 5.4715 C.2 1 <0> 0.7041 5 O1 -5.7027 2.8433 5.5778 O.2 1 <0> -0.5404 6 N2 -6.6282 0.8358 5.7082 N.am 1 <0> -0.6622 7 H1 -7.5082 1.2328 5.9690 H 1 <0> 0.4342 8 C4 -6.5021 -0.5019 5.5950 C.2 1 <0> 0.5555 9 O2 -7.4549 -1.2293 5.8098 O.2 1 <0> -0.5285 10 C5 -3.2523 2.0272 4.8663 C.3 1 <0> 0.2853 11 H2 -3.5841 3.0653 4.8835 H 1 <0> 0.1260 12 C6 -2.1397 1.8008 5.9138 C.3 1 <0> -0.1916 13 C7 -0.8295 1.9680 5.1121 C.3 1 <0> 0.0768 14 H3 -0.2467 1.0471 5.1324 H 1 <0> 0.0860 15 C8 -1.3055 2.2757 3.6750 C.3 1 <0> 0.0870 16 H4 -1.3355 3.3523 3.5076 H 1 <0> 0.0950 17 O3 -2.6345 1.7155 3.5986 O.3 1 <0> -0.3459 18 C9 -0.3850 1.6043 2.6538 C.3 1 <0> 0.1401 19 O4 -0.7716 1.9950 1.3348 O.3 1 <0> -0.7520 20 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.1315 21 O5 0.0021 -0.0041 0.0020 O.2 1 <0> -1.1638 22 O6 -0.0616 3.0566 5.6291 O.3 1 <0> -0.5477 23 H5 -5.1316 -2.1220 5.1290 H 1 <0> 0.1728 24 H6 -3.2526 -0.6258 4.6995 H 1 <0> 0.1834 25 H7 -2.2066 0.7960 6.3309 H 1 <0> 0.0881 26 H8 -2.2006 2.5469 6.7060 H 1 <0> 0.0982 27 H9 -0.4642 0.5214 2.7499 H 1 <0> 0.0446 28 H10 0.6450 1.9108 2.8364 H 1 <0> 0.0583 29 H11 0.2627 2.9166 6.5292 H 1 <0> 0.3763 30 O7 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1992 31 O8 -0.7967 2.0091 -1.2942 O.3 1 <0> -1.1779 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC67910776 72 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3935 0.0097 C.ar 1 <0> -0.0612 2 C2 1.1676 2.0963 0.0022 C.ar 1 <0> -0.1488 3 C3 2.3803 1.4179 -0.0135 C.ar 1 <0> 0.1362 4 C4 2.4038 0.0284 -0.0212 C.ar 1 <0> -0.1465 5 C5 1.2241 -0.6823 -0.0133 C.ar 1 <0> -0.0610 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0836 7 C7 -1.2639 -0.7610 0.0105 C.2 1 <0> 0.2072 8 C8 -1.2134 -2.1203 0.0083 C.2 1 <0> -0.3087 9 C9 -2.4177 -2.8631 0.0169 C.2 1 <0> 0.4246 10 O1 -2.4099 -4.0836 0.0156 O.2 1 <0> -0.4536 11 C10 -3.6809 -2.1061 0.0279 C.ar 1 <0> -0.2710 12 C11 -4.9199 -2.7591 0.0374 C.ar 1 <0> 0.2270 13 C12 -6.0832 -2.0121 0.0480 C.ar 1 <0> -0.2171 14 C13 -6.0212 -0.6227 0.0493 C.ar 1 <0> 0.2390 15 C14 -4.7984 0.0300 0.0400 C.ar 1 <0> -0.1545 16 C15 -3.6212 -0.7020 0.0293 C.ar 1 <0> 0.1946 17 O2 -2.4220 -0.0821 0.0257 O.3 1 <0> -0.2205 18 C16 -4.7486 1.5362 0.0415 C.3 1 <0> 0.1526 19 H1 -3.7468 1.8671 -0.2323 H 1 <0> 0.0849 20 C17 -5.0941 2.0570 1.4391 C.3 1 <0> 0.0913 21 H2 -4.3492 1.7058 2.1531 H 1 <0> 0.0737 22 C18 -5.1004 3.5886 1.4176 C.3 1 <0> 0.0893 23 H3 -4.1025 3.9539 1.1748 H 1 <0> 0.0661 24 C19 -6.0944 4.0693 0.3559 C.3 1 <0> 0.0592 25 H4 -6.0649 5.1572 0.2953 H 1 <0> 0.0602 26 C20 -5.7103 3.4708 -0.9998 C.3 1 <0> 0.0569 27 H5 -4.7212 3.8271 -1.2874 H 1 <0> 0.0675 28 O3 -5.6933 2.0452 -0.9023 O.3 1 <0> -0.3219 29 C21 -6.7331 3.8980 -2.0544 C.3 1 <0> 0.0844 30 O4 -6.3126 3.4372 -3.3400 O.3 1 <0> -0.5624 31 O5 -7.4127 3.6463 0.7097 O.3 1 <0> -0.5113 32 O6 -5.4916 4.0831 2.6999 O.3 1 <0> -0.4912 33 O7 -6.3851 1.5783 1.8214 O.3 1 <0> -0.3238 34 C22 -6.5439 1.3966 3.2299 C.3 1 <0> 0.2204 35 H6 -5.7086 0.8135 3.6177 H 1 <0> 0.0414 36 C23 -7.8549 0.6553 3.5045 C.3 1 <0> 0.0620 37 H7 -7.8154 -0.3350 3.0507 H 1 <0> 0.0559 38 C24 -8.0473 0.5176 5.0178 C.3 1 <0> 0.0800 39 H8 -7.2417 -0.0870 5.4343 H 1 <0> 0.0727 40 C25 -8.0234 1.9111 5.6533 C.3 1 <0> 0.0919 41 H9 -8.1042 1.8190 6.7364 H 1 <0> 0.0652 42 C26 -6.7058 2.6039 5.2958 C.3 1 <0> 0.1075 43 H10 -5.8726 2.0367 5.7108 H 1 <0> 0.0667 44 O8 -6.5749 2.6716 3.8744 O.3 1 <0> -0.3033 45 C27 -6.6994 4.0192 5.8770 C.3 1 <0> 0.0985 46 O9 -5.4259 4.6240 5.6441 O.3 1 <0> -0.5607 47 O10 -9.1196 2.6815 5.1564 O.3 1 <0> -0.5247 48 O11 -9.3031 -0.1100 5.2850 O.3 1 <0> -0.5481 49 O12 -8.9457 1.3921 2.9483 O.3 1 <0> -0.5152 50 O13 -7.1695 0.1013 0.0593 O.3 1 <0> -0.4588 51 O14 -4.9782 -4.1150 0.0356 O.3 1 <0> -0.4712 52 O15 3.5455 2.1145 -0.0218 O.3 1 <0> -0.4963 53 H11 -0.9589 1.9215 0.0260 H 1 <0> 0.1370 54 H12 1.1538 3.1762 0.0081 H 1 <0> 0.1390 55 H13 3.3485 -0.4949 -0.0338 H 1 <0> 0.1416 56 H14 1.2432 -1.7622 -0.0196 H 1 <0> 0.1417 57 H15 -0.2608 -2.6290 -0.0002 H 1 <0> 0.1639 58 H16 -7.0423 -2.5086 0.0550 H 1 <0> 0.1503 59 H17 -7.7049 3.4668 -1.8138 H 1 <0> 0.0610 60 H18 -6.8108 4.9852 -2.0657 H 1 <0> 0.0592 61 H19 -6.9151 3.6727 -4.0588 H 1 <0> 0.3823 62 H20 -8.0949 3.9167 0.0799 H 1 <0> 0.3639 63 H21 -5.5173 5.0480 2.7583 H 1 <0> 0.3651 64 H22 -7.4770 4.6129 5.3964 H 1 <0> 0.0664 65 H23 -6.8887 3.9724 6.9495 H 1 <0> 0.0522 66 H24 -5.3498 5.5251 5.9868 H 1 <0> 0.3765 67 H25 -9.9871 2.2977 5.3441 H 1 <0> 0.3812 68 H26 -9.3890 -0.9952 4.9054 H 1 <0> 0.3844 69 H27 -8.8862 1.5210 1.9917 H 1 <0> 0.3801 70 H28 -7.4952 0.3100 0.9456 H 1 <0> 0.3926 71 H29 -4.9875 -4.5094 0.9185 H 1 <0> 0.4022 72 H30 3.8920 2.3119 0.8591 H 1 <0> 0.3983 @BOND 1 1 6 ar 2 1 2 ar 3 1 53 1 4 2 3 ar 5 2 54 1 6 3 4 ar 7 3 52 1 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 56 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 57 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 51 1 23 13 14 ar 24 13 58 1 25 14 15 ar 26 14 50 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 59 1 47 29 60 1 48 30 61 1 49 31 62 1 50 32 63 1 51 33 34 1 52 34 35 1 53 34 44 1 54 34 36 1 55 36 37 1 56 36 38 1 57 36 49 1 58 38 39 1 59 38 40 1 60 38 48 1 61 40 41 1 62 40 42 1 63 40 47 1 64 42 43 1 65 42 44 1 66 42 45 1 67 45 46 1 68 45 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 @MOLECULE ZINC05197198 39 40 0 0 0 SMALL USER_CHARGES 6-(4-acetylaminophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -0.8451 -0.9841 0.3456 C.3 1 <0> -0.1690 2 C2 -1.5564 -0.4942 1.5806 C.2 1 <0> 0.5080 3 O1 -2.4408 -1.1605 2.0756 O.2 1 <0> -0.5327 4 N1 -1.2099 0.6844 2.1350 N.am 1 <0> -0.6686 5 C3 -1.9342 1.1860 3.2244 C.ar 1 <0> 0.0981 6 C4 -2.1277 2.5544 3.3589 C.ar 1 <0> -0.1018 7 C5 -2.8462 3.0478 4.4300 C.ar 1 <0> -0.1606 8 C6 -3.3649 2.1775 5.3776 C.ar 1 <0> 0.1235 9 C7 -3.1675 0.8106 5.2466 C.ar 1 <0> -0.1333 10 C8 -2.4541 0.3155 4.1730 C.ar 1 <0> -0.0853 11 O2 -4.0674 2.6644 6.4350 O.3 1 <0> -0.2999 12 C9 -4.2322 4.0820 6.5069 C.3 1 <0> 0.2196 13 H1 -4.6788 4.4435 5.5807 H 1 <0> 0.0693 14 C10 -5.1463 4.4306 7.6845 C.3 1 <0> 0.0635 15 H2 -4.7205 4.0339 8.6061 H 1 <0> 0.0863 16 C11 -5.2694 5.9537 7.7918 C.3 1 <0> 0.1264 17 H3 -5.7415 6.3468 6.8915 H 1 <0> 0.0718 18 C12 -3.8703 6.5587 7.9427 C.3 1 <0> 0.1080 19 H4 -3.4179 6.2060 8.8695 H 1 <0> 0.0671 20 C13 -3.0057 6.1279 6.7550 C.3 1 <0> 0.0225 21 H5 -3.4361 6.5164 5.8320 H 1 <0> 0.0737 22 O3 -2.9580 4.7010 6.6950 O.3 1 <0> -0.3582 23 C14 -1.6102 6.6706 6.9262 C.2 1 <0> 0.4754 24 O4 -0.6820 5.9127 7.0809 O.co2 1 <0> -0.5995 25 O5 -3.9669 7.9842 7.9708 O.3 1 <0> -0.5544 26 O6 -6.0613 6.2901 8.9327 O.3 1 <0> -0.5426 27 O7 -6.4392 3.8608 7.4704 O.3 1 <0> -0.5572 28 H6 -0.0885 -0.2574 0.0498 H 1 <0> 0.0778 29 H7 -1.5652 -1.1085 -0.4631 H 1 <0> 0.0972 30 H8 -0.3673 -1.9407 0.5570 H 1 <0> 0.0967 31 H9 -0.4589 1.1852 1.7799 H 1 <0> 0.4106 32 H10 -1.7198 3.2324 2.6238 H 1 <0> 0.1283 33 H11 -3.0008 4.1117 4.5321 H 1 <0> 0.1359 34 H12 -3.5716 0.1336 5.9847 H 1 <0> 0.1330 35 H13 -2.3007 -0.7487 4.0709 H 1 <0> 0.1431 36 H14 -3.1158 8.4345 8.0599 H 1 <0> 0.4011 37 H15 -6.9617 5.9386 8.9041 H 1 <0> 0.3796 38 H16 -6.4356 2.8973 7.3880 H 1 <0> 0.3901 39 O8 -1.3985 7.9960 6.9068 O.co2 1 <0> -0.7435 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 31 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 32 1 13 7 8 ar 14 7 33 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 34 1 19 10 35 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 2 37 23 39 1 38 25 36 1 39 26 37 1 40 27 38 1 @MOLECULE ZINC03869898 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5224 0.0104 C.3 1 <0> -0.1429 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1169 3 C3 -1.4035 -0.5555 0.0602 C.3 1 <0> -0.0979 4 C4 -2.0128 -0.2229 1.4283 C.3 1 <0> -0.1070 5 C5 -1.1823 -0.8031 2.5690 C.3 1 <0> -0.0391 6 H1 -1.1918 -1.8970 2.4778 H 1 <0> 0.0778 7 C6 -1.8059 -0.4325 3.8903 C.ar 1 <0> -0.0786 8 C7 -3.0266 -1.0186 4.2068 C.ar 1 <0> -0.1008 9 C8 -3.6544 -0.7355 5.4001 C.ar 1 <0> -0.1471 10 C9 -3.0643 0.1450 6.2954 C.ar 1 <0> 0.1038 11 C10 -1.8500 0.7308 5.9804 C.ar 1 <0> -0.1473 12 C11 -1.2194 0.4414 4.7785 C.ar 1 <0> -0.0575 13 C12 0.1008 1.1135 4.4991 C.3 1 <0> -0.0851 14 C13 0.3639 1.1106 2.9869 C.3 1 <0> -0.1145 15 C14 0.2736 -0.3318 2.5090 C.3 1 <0> -0.0617 16 H2 0.8398 -0.9508 3.2373 H 1 <0> 0.0712 17 C15 0.8347 -0.6049 1.1526 C.3 1 <0> -0.0732 18 H3 0.8516 -1.7125 1.0148 H 1 <0> 0.0719 19 C16 2.2397 -0.0967 0.8103 C.3 1 <0> -0.1094 20 C17 2.2760 -0.2590 -0.7375 C.3 1 <0> -0.1846 21 C18 0.8296 -0.4345 -1.1930 C.2 1 <0> 0.3754 22 O1 0.4237 -0.8249 -2.2528 O.2 1 <0> -0.4328 23 O2 -3.6746 0.4300 7.4755 O.3 1 <0> -0.5002 24 H4 1.0032 1.8994 0.0523 H 1 <0> 0.0650 25 H5 -0.5024 1.8842 -0.8968 H 1 <0> 0.0588 26 H6 -0.5715 1.8734 0.8817 H 1 <0> 0.0776 27 H7 -2.0115 -0.1077 -0.7306 H 1 <0> 0.0711 28 H8 -1.3841 -1.6396 -0.0786 H 1 <0> 0.0656 29 H9 -2.1009 0.8524 1.5501 H 1 <0> 0.0684 30 H10 -3.0170 -0.6558 1.4748 H 1 <0> 0.0643 31 H11 -3.4851 -1.7035 3.5088 H 1 <0> 0.1249 32 H12 -4.6006 -1.1989 5.6385 H 1 <0> 0.1277 33 H13 -1.3921 1.4188 6.6757 H 1 <0> 0.1268 34 H14 0.0673 2.1409 4.8529 H 1 <0> 0.0774 35 H15 0.8981 0.5717 5.0009 H 1 <0> 0.0786 36 H16 -0.4048 1.7245 2.5177 H 1 <0> 0.0736 37 H17 1.3514 1.5207 2.7915 H 1 <0> 0.0747 38 H18 2.3831 0.9379 1.1030 H 1 <0> 0.0817 39 H19 2.9983 -0.7331 1.2734 H 1 <0> 0.0751 40 H20 2.7093 0.6282 -1.1957 H 1 <0> 0.1011 41 H21 2.8589 -1.1412 -1.0025 H 1 <0> 0.0933 42 H22 -3.4264 -0.1611 8.1995 H 1 <0> 0.3906 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 33 1 27 12 13 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 22 2 45 23 42 1 @MOLECULE ZINC03847413 24 25 0 0 0 SMALL USER_CHARGES 1,2,3,4-tetrahydroisoquinoline-6,7-diol @ATOM 1 C1 0.2044 5.1161 -0.5829 C.ar 1 <0> -0.1199 2 C2 0.1902 3.7310 -0.5069 C.ar 1 <0> -0.0833 3 C3 1.3171 3.0521 -0.0950 C.ar 1 <0> -0.1303 4 C4 2.4622 3.7580 0.2467 C.ar 1 <0> -0.1077 5 C5 2.4812 5.1390 0.1743 C.ar 1 <0> 0.0984 6 C6 1.3439 5.8237 -0.2446 C.ar 1 <0> 0.1126 7 O1 1.3530 7.1814 -0.3211 O.3 1 <0> -0.4816 8 O2 3.6061 5.8251 0.5108 O.3 1 <0> -0.4809 9 C7 1.3499 1.5488 -0.0025 C.3 1 <0> 0.0519 10 C8 -0.7777 1.5282 -1.1347 C.3 1 <0> -0.0003 11 C9 -1.0772 3.0058 -0.8815 C.3 1 <0> -0.1069 12 H1 -0.6793 5.6450 -0.9078 H 1 <0> 0.1461 13 H2 3.3440 3.2254 0.5711 H 1 <0> 0.1461 14 H3 1.0767 7.6232 0.4935 H 1 <0> 0.4008 15 H4 3.6521 6.0713 1.4448 H 1 <0> 0.3994 16 H5 1.8610 1.2560 0.9146 H 1 <0> 0.1426 17 H6 1.8912 1.1475 -0.8592 H 1 <0> 0.1413 18 H7 -0.1910 1.4247 -2.0475 H 1 <0> 0.1345 19 H8 -1.7126 0.9764 -1.2324 H 1 <0> 0.1417 20 H9 -1.7986 3.0948 -0.0693 H 1 <0> 0.1062 21 H10 -1.4950 3.4503 -1.7849 H 1 <0> 0.1248 22 N1 -0.0135 1.0013 0.0113 N.4 1 <0> -0.5133 23 H11 -0.4802 1.2719 0.8850 H 1 <0> 0.4360 24 H12 0.0301 -0.0226 -0.0504 H 1 <0> 0.4417 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 11 1 5 2 3 ar 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 14 1 14 8 15 1 15 9 16 1 16 9 17 1 17 9 22 1 18 10 11 1 19 10 18 1 20 10 19 1 21 10 22 1 22 11 20 1 23 11 21 1 24 22 23 1 25 22 24 1 @MOLECULE ZINC01532649 18 18 0 0 0 SMALL USER_CHARGES 5-(1,2-dihydroxyethyl)tetrahydrofuran-2,3,4-trione @ATOM 1 C1 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0478 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1057 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1238 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0194 5 H2 1.6617 -0.1662 -1.2550 H 1 <0> 0.1380 6 C4 -0.0061 -0.0014 -2.4887 C.2 1 <0> 0.3091 7 O1 -0.2025 1.1443 -2.8170 O.2 1 <0> -0.3127 8 C5 -0.4253 -1.2414 -3.2099 C.2 1 <0> 0.2696 9 O2 -1.0355 -1.3023 -4.2509 O.2 1 <0> -0.2936 10 C6 0.0597 -2.3888 -2.3896 C.2 1 <0> 0.4491 11 O3 -0.1013 -3.5575 -2.6705 O.2 1 <0> -0.3790 12 O4 0.6977 -1.9462 -1.2998 O.3 1 <0> -0.2905 13 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5255 14 O6 0.0101 -0.1492 2.4144 O.3 1 <0> -0.5613 15 H3 0.8346 -1.5958 1.1912 H 1 <0> 0.0710 16 H4 1.7350 -0.0630 1.2804 H 1 <0> 0.0584 17 H5 0.8606 1.8301 0.0037 H 1 <0> 0.3831 18 H6 0.4218 -0.4391 3.2399 H 1 <0> 0.3878 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 17 13 17 1 18 14 18 1 @MOLECULE ZINC63148464 6 5 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3124 0.0093 C.2 1 <0> 0.1188 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0734 3 Cl1 1.5171 -0.8515 -0.0170 Cl 1 <0> 0.0129 4 Cl2 -1.4894 -0.8924 0.0115 Cl 1 <0> 0.0194 5 F1 1.1449 2.0038 0.0019 F 1 <0> -0.0856 6 Cl3 -1.5308 2.1599 0.0210 Cl 1 <0> 0.0080 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 4 1 @MOLECULE ZINC67910778 72 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0298 1.2552 0.2377 C.ar 1 <0> -0.0548 2 C2 1.1653 1.9393 0.2156 C.ar 1 <0> -0.1481 3 C3 2.3675 1.2436 0.2611 C.ar 1 <0> 0.1367 4 C4 2.3696 -0.1444 0.3295 C.ar 1 <0> -0.1486 5 C5 1.1791 -0.8365 0.3525 C.ar 1 <0> -0.0613 6 C6 -0.0323 -0.1409 0.3065 C.ar 1 <0> -0.0855 7 C7 -1.3098 -0.8779 0.3310 C.2 1 <0> 0.2128 8 C8 -1.2803 -2.2359 0.4038 C.2 1 <0> -0.3158 9 C9 -2.4959 -2.9597 0.4288 C.2 1 <0> 0.4248 10 O1 -2.5070 -4.1783 0.4941 O.2 1 <0> -0.4552 11 C10 -3.7472 -2.1850 0.3733 C.ar 1 <0> -0.2677 12 C11 -4.9962 -2.8186 0.3936 C.ar 1 <0> 0.2234 13 C12 -6.1477 -2.0554 0.3403 C.ar 1 <0> -0.2090 14 C13 -6.0643 -0.6691 0.2672 C.ar 1 <0> 0.2115 15 C14 -4.8315 -0.0356 0.2468 C.ar 1 <0> -0.1470 16 C15 -3.6658 -0.7840 0.2994 C.ar 1 <0> 0.2057 17 O2 -2.4573 -0.1825 0.2860 O.3 1 <0> -0.2093 18 C16 -4.7585 1.4675 0.1673 C.3 1 <0> 0.1512 19 H1 -3.7524 1.7968 0.4270 H 1 <0> 0.0966 20 C17 -5.0923 1.9203 -1.2565 C.3 1 <0> 0.0868 21 H2 -6.0822 1.5566 -1.5318 H 1 <0> 0.0911 22 C18 -5.0749 3.4509 -1.3145 C.3 1 <0> 0.0958 23 H3 -5.3665 3.7814 -2.3114 H 1 <0> 0.0922 24 C19 -6.0642 4.0012 -0.2825 C.3 1 <0> 0.0488 25 H4 -7.0738 3.6795 -0.5381 H 1 <0> 0.0803 26 C20 -5.6929 3.4680 1.1037 C.3 1 <0> 0.0682 27 H5 -6.4188 3.8220 1.8357 H 1 <0> 0.1127 28 O3 -5.6976 2.0392 1.0802 O.3 1 <0> -0.3472 29 C21 -4.2980 3.9675 1.4857 C.3 1 <0> 0.0309 30 O4 -4.0136 3.5990 2.8367 O.3 1 <0> -0.5718 31 O5 -6.0047 5.4290 -0.2780 O.3 1 <0> -0.5545 32 O6 -3.7598 3.9256 -1.0191 O.3 1 <0> -0.5445 33 O7 -4.1213 1.3958 -2.1644 O.3 1 <0> -0.3309 34 C22 -4.6268 1.1508 -3.4783 C.3 1 <0> 0.2248 35 H6 -5.5477 0.5715 -3.4114 H 1 <0> 0.0558 36 C23 -3.5889 0.3682 -4.2870 C.3 1 <0> 0.0679 37 H7 -3.4171 -0.6008 -3.8182 H 1 <0> 0.0647 38 C24 -4.1126 0.1619 -5.7116 C.3 1 <0> 0.0789 39 H8 -5.0203 -0.4409 -5.6826 H 1 <0> 0.0765 40 C25 -4.4239 1.5274 -6.3320 C.3 1 <0> 0.0925 41 H9 -4.8491 1.3875 -7.3258 H 1 <0> 0.0721 42 C26 -5.4295 2.2653 -5.4444 C.3 1 <0> 0.1121 43 H10 -6.3610 1.7006 -5.4034 H 1 <0> 0.0773 44 O8 -4.8934 2.3963 -4.1263 O.3 1 <0> -0.3646 45 C27 -5.7002 3.6544 -6.0258 C.3 1 <0> 0.0903 46 O9 -6.7241 4.2981 -5.2647 O.3 1 <0> -0.5694 47 O10 -3.2209 2.2924 -6.4308 O.3 1 <0> -0.5275 48 O11 -3.1203 -0.5055 -6.4937 O.3 1 <0> -0.5472 49 O12 -2.3636 1.1024 -4.3289 O.3 1 <0> -0.5191 50 O13 -7.2012 0.0709 0.2149 O.3 1 <0> -0.4815 51 O14 -5.0753 -4.1716 0.4645 O.3 1 <0> -0.4721 52 O15 3.5433 1.9219 0.2381 O.3 1 <0> -0.4965 53 H11 -0.9636 1.7968 0.2065 H 1 <0> 0.1406 54 H12 1.1682 3.0180 0.1624 H 1 <0> 0.1384 55 H13 3.3062 -0.6811 0.3643 H 1 <0> 0.1403 56 H14 1.1817 -1.9152 0.4054 H 1 <0> 0.1401 57 H15 -0.3357 -2.7580 0.4419 H 1 <0> 0.1632 58 H16 -7.1143 -2.5370 0.3552 H 1 <0> 0.1513 59 H17 -3.5576 3.5192 0.8232 H 1 <0> 0.0902 60 H18 -4.2618 5.0526 1.3897 H 1 <0> 0.0581 61 H19 -3.1433 3.8840 3.1472 H 1 <0> 0.3788 62 H20 -6.6067 5.8457 0.3537 H 1 <0> 0.3867 63 H21 -3.6759 4.8888 -1.0380 H 1 <0> 0.3837 64 H22 -4.7880 4.2496 -5.9844 H 1 <0> 0.0694 65 H23 -6.0242 3.5577 -7.0621 H 1 <0> 0.0626 66 H24 -6.9479 5.1853 -5.5776 H 1 <0> 0.3834 67 H25 -2.5367 1.8808 -6.9763 H 1 <0> 0.3844 68 H26 -2.8709 -1.3756 -6.1534 H 1 <0> 0.3865 69 H27 -1.9774 1.2730 -3.4590 H 1 <0> 0.3801 70 H28 -7.5405 0.3324 1.0818 H 1 <0> 0.4072 71 H29 -5.1077 -4.5169 1.3672 H 1 <0> 0.4038 72 H30 3.8759 2.1622 1.1137 H 1 <0> 0.3976 @BOND 1 1 6 ar 2 1 2 ar 3 1 53 1 4 2 3 ar 5 2 54 1 6 3 4 ar 7 3 52 1 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 56 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 57 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 51 1 23 13 14 ar 24 13 58 1 25 14 15 ar 26 14 50 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 59 1 47 29 60 1 48 30 61 1 49 31 62 1 50 32 63 1 51 33 34 1 52 34 35 1 53 34 44 1 54 34 36 1 55 36 37 1 56 36 38 1 57 36 49 1 58 38 39 1 59 38 40 1 60 38 48 1 61 40 41 1 62 40 42 1 63 40 47 1 64 42 43 1 65 42 44 1 66 42 45 1 67 45 46 1 68 45 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 @MOLECULE ZINC03869900 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5263 0.0104 C.3 1 <0> -0.1435 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1155 3 C3 -1.4018 -0.5514 -0.0060 C.3 1 <0> -0.1011 4 C4 -1.9005 -0.8286 1.4232 C.3 1 <0> -0.1052 5 C5 -1.2127 0.0948 2.4101 C.3 1 <0> -0.0464 6 H1 -1.3171 1.1224 2.0733 H 1 <0> 0.0869 7 C6 -1.7760 0.0655 3.8023 C.ar 1 <0> -0.0786 8 C7 -3.1116 -0.2367 3.9969 C.ar 1 <0> -0.1011 9 C8 -3.6472 -0.2613 5.2687 C.ar 1 <0> -0.1466 10 C9 -2.8336 0.0192 6.3574 C.ar 1 <0> 0.1024 11 C10 -1.4986 0.3213 6.1603 C.ar 1 <0> -0.1488 12 C11 -0.9564 0.3528 4.8791 C.ar 1 <0> -0.0587 13 C12 0.5000 0.7079 4.7546 C.3 1 <0> -0.0825 14 C13 0.9584 0.8451 3.3002 C.3 1 <0> -0.1105 15 C14 0.2759 -0.2587 2.5049 C.3 1 <0> -0.0683 16 H2 0.3424 -1.1808 3.1216 H 1 <0> 0.0700 17 C15 0.8406 -0.5764 1.1615 C.3 1 <0> -0.0669 18 H3 0.8790 -1.6823 1.0529 H 1 <0> 0.0744 19 C16 2.2383 -0.0349 0.8255 C.3 1 <0> -0.1104 20 C17 2.2902 -0.1713 -0.7216 C.3 1 <0> -0.1847 21 C18 0.8569 -0.4078 -1.1867 C.2 1 <0> 0.3743 22 O1 0.4721 -0.8195 -2.2459 O.2 1 <0> -0.4324 23 O2 -3.3498 -0.0030 7.6149 O.3 1 <0> -0.5007 24 H4 0.9795 1.9044 -0.2102 H 1 <0> 0.0628 25 H5 -0.7181 1.8844 -0.7451 H 1 <0> 0.0615 26 H6 -0.3323 1.8800 0.9926 H 1 <0> 0.0755 27 H7 -2.0742 0.1619 -0.4983 H 1 <0> 0.0697 28 H8 -1.4253 -1.4863 -0.5829 H 1 <0> 0.0677 29 H9 -2.9825 -0.6719 1.4630 H 1 <0> 0.0689 30 H10 -1.6928 -1.8700 1.6888 H 1 <0> 0.0653 31 H11 -3.7499 -0.4518 3.1527 H 1 <0> 0.1279 32 H12 -4.6911 -0.4960 5.4126 H 1 <0> 0.1283 33 H13 -0.8687 0.5365 7.0108 H 1 <0> 0.1255 34 H14 0.6808 1.6516 5.2709 H 1 <0> 0.0775 35 H15 1.0962 -0.0726 5.2330 H 1 <0> 0.0766 36 H16 0.6725 1.8226 2.9168 H 1 <0> 0.0686 37 H17 2.0413 0.7306 3.2493 H 1 <0> 0.0755 38 H18 2.3548 1.0005 1.1340 H 1 <0> 0.0821 39 H19 3.0079 -0.6565 1.2887 H 1 <0> 0.0756 40 H20 2.6812 0.7453 -1.1640 H 1 <0> 0.1013 41 H21 2.9182 -1.0170 -1.0010 H 1 <0> 0.0934 42 H22 -3.2955 -0.8663 8.0472 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 33 1 27 12 13 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 22 2 45 23 42 1 @MOLECULE ZINC01532647 18 18 0 0 0 SMALL USER_CHARGES 5-(1,2-dihydroxyethyl)tetrahydrofuran-2,3,4-trione @ATOM 1 C1 -0.7334 1.9182 1.2687 C.3 1 <0> 0.0471 2 C2 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1071 3 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1429 4 C3 -0.7573 1.9316 -1.2297 C.3 1 <0> 0.0178 5 H2 -0.7159 2.9304 -1.2575 H 1 <0> 0.1457 6 C4 -0.1305 1.3491 -2.4771 C.2 1 <0> 0.3175 7 O1 1.0058 1.4854 -2.8636 O.2 1 <0> -0.3231 8 C5 -1.2270 0.5679 -3.1258 C.2 1 <0> 0.2711 9 O2 -1.1564 -0.0626 -4.1540 O.2 1 <0> -0.2925 10 C6 -2.4257 0.7208 -2.2515 C.2 1 <0> 0.4472 11 O3 -3.5086 0.2193 -2.4676 O.2 1 <0> -0.3781 12 O4 -2.1373 1.4896 -1.1950 O.3 1 <0> -0.2971 13 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5415 14 O6 0.0207 1.5440 2.4234 O.3 1 <0> -0.5617 15 H3 -0.8268 3.0036 1.2317 H 1 <0> 0.0653 16 H4 -1.7255 1.4698 1.3217 H 1 <0> 0.0643 17 H5 -0.8759 -0.4094 0.0082 H 1 <0> 0.3799 18 H6 -0.3751 1.8250 3.2597 H 1 <0> 0.3880 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 17 13 17 1 18 14 18 1 @MOLECULE ZINC67910780 72 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3935 0.0097 C.ar 1 <0> -0.0608 2 C2 1.1676 2.0963 0.0022 C.ar 1 <0> -0.1498 3 C3 2.3803 1.4179 -0.0135 C.ar 1 <0> 0.1333 4 C4 2.4038 0.0284 -0.0212 C.ar 1 <0> -0.1464 5 C5 1.2241 -0.6823 -0.0133 C.ar 1 <0> -0.0618 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0788 7 C7 -1.2639 -0.7610 0.0105 C.2 1 <0> 0.2056 8 C8 -1.2134 -2.1203 0.0083 C.2 1 <0> -0.3076 9 C9 -2.4177 -2.8631 0.0169 C.2 1 <0> 0.4260 10 O1 -2.4099 -4.0836 0.0156 O.2 1 <0> -0.4563 11 C10 -3.6809 -2.1061 0.0279 C.ar 1 <0> -0.2650 12 C11 -4.9199 -2.7591 0.0374 C.ar 1 <0> 0.2260 13 C12 -6.0832 -2.0121 0.0480 C.ar 1 <0> -0.2065 14 C13 -6.0212 -0.6227 0.0493 C.ar 1 <0> 0.2297 15 C14 -4.7984 0.0300 0.0400 C.ar 1 <0> -0.1413 16 C15 -3.6212 -0.7020 0.0293 C.ar 1 <0> 0.2065 17 O2 -2.4220 -0.0821 0.0257 O.3 1 <0> -0.2153 18 C16 -4.7486 1.5362 0.0415 C.3 1 <0> 0.1558 19 H1 -3.7468 1.8671 -0.2323 H 1 <0> 0.0783 20 C17 -5.0941 2.0570 1.4391 C.3 1 <0> 0.0836 21 H2 -6.0793 1.6927 1.7303 H 1 <0> 0.0979 22 C18 -5.1004 3.5886 1.4176 C.3 1 <0> 0.0931 23 H3 -4.1025 3.9539 1.1748 H 1 <0> 0.0783 24 C19 -6.0944 4.0693 0.3559 C.3 1 <0> 0.0506 25 H4 -6.0649 5.1572 0.2953 H 1 <0> 0.0734 26 C20 -5.7103 3.4708 -0.9998 C.3 1 <0> 0.0543 27 H5 -4.7212 3.8271 -1.2874 H 1 <0> 0.0760 28 O3 -5.6933 2.0452 -0.9023 O.3 1 <0> -0.3217 29 C21 -6.7331 3.8980 -2.0544 C.3 1 <0> 0.0835 30 O4 -6.3126 3.4372 -3.3400 O.3 1 <0> -0.5598 31 O5 -7.4127 3.6463 0.7097 O.3 1 <0> -0.5375 32 O6 -5.4916 4.0831 2.6999 O.3 1 <0> -0.5487 33 O7 -4.1183 1.5953 2.3754 O.3 1 <0> -0.3469 34 C22 -4.6244 1.4110 3.6990 C.3 1 <0> 0.2281 35 H6 -5.1661 2.3048 4.0088 H 1 <0> 0.0774 36 C23 -3.4599 1.1608 4.6607 C.3 1 <0> 0.0659 37 H7 -2.8089 2.0348 4.6797 H 1 <0> 0.0655 38 C24 -4.0140 0.9046 6.0656 C.3 1 <0> 0.0800 39 H8 -4.5384 1.7927 6.4182 H 1 <0> 0.0771 40 C25 -4.9871 -0.2771 6.0110 C.3 1 <0> 0.0914 41 H9 -5.4283 -0.4314 6.9957 H 1 <0> 0.0711 42 C26 -6.0927 0.0287 4.9972 C.3 1 <0> 0.1160 43 H10 -6.6536 0.9042 5.3241 H 1 <0> 0.0780 44 O8 -5.5075 0.2876 3.7194 O.3 1 <0> -0.3705 45 C27 -7.0356 -1.1717 4.8929 C.3 1 <0> 0.0904 46 O9 -8.1311 -0.8439 4.0359 O.3 1 <0> -0.5683 47 O10 -4.2847 -1.4561 5.6124 O.3 1 <0> -0.5281 48 O11 -2.9383 0.5996 6.9555 O.3 1 <0> -0.5481 49 O12 -2.7165 0.0211 4.2241 O.3 1 <0> -0.5208 50 O13 -7.1695 0.1013 0.0593 O.3 1 <0> -0.4700 51 O14 -4.9782 -4.1150 0.0356 O.3 1 <0> -0.4736 52 O15 3.5455 2.1145 -0.0218 O.3 1 <0> -0.4970 53 H11 -0.9589 1.9215 0.0260 H 1 <0> 0.1371 54 H12 1.1538 3.1762 0.0081 H 1 <0> 0.1368 55 H13 3.3485 -0.4949 -0.0338 H 1 <0> 0.1404 56 H14 1.2432 -1.7622 -0.0196 H 1 <0> 0.1413 57 H15 -0.2608 -2.6290 -0.0002 H 1 <0> 0.1616 58 H16 -7.0423 -2.5086 0.0550 H 1 <0> 0.1480 59 H17 -7.7049 3.4668 -1.8138 H 1 <0> 0.0613 60 H18 -6.8108 4.9852 -2.0657 H 1 <0> 0.0618 61 H19 -6.9151 3.6727 -4.0588 H 1 <0> 0.3841 62 H20 -8.0949 3.9167 0.0799 H 1 <0> 0.3783 63 H21 -5.5173 5.0480 2.7583 H 1 <0> 0.3807 64 H22 -6.4948 -2.0239 4.4814 H 1 <0> 0.0675 65 H23 -7.4126 -1.4248 5.8838 H 1 <0> 0.0619 66 H24 -8.7706 -1.5604 3.9235 H 1 <0> 0.3830 67 H25 -3.5659 -1.7062 6.2089 H 1 <0> 0.3838 68 H26 -2.2803 1.3039 7.0331 H 1 <0> 0.3852 69 H27 -2.3397 0.1130 3.3383 H 1 <0> 0.3756 70 H28 -7.4952 0.3100 0.9456 H 1 <0> 0.3998 71 H29 -4.9875 -4.5094 0.9185 H 1 <0> 0.4021 72 H30 3.8920 2.3119 0.8591 H 1 <0> 0.3972 @BOND 1 1 6 ar 2 1 2 ar 3 1 53 1 4 2 3 ar 5 2 54 1 6 3 4 ar 7 3 52 1 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 56 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 57 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 51 1 23 13 14 ar 24 13 58 1 25 14 15 ar 26 14 50 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 59 1 47 29 60 1 48 30 61 1 49 31 62 1 50 32 63 1 51 33 34 1 52 34 35 1 53 34 44 1 54 34 36 1 55 36 37 1 56 36 38 1 57 36 49 1 58 38 39 1 59 38 40 1 60 38 48 1 61 40 41 1 62 40 42 1 63 40 47 1 64 42 43 1 65 42 44 1 66 42 45 1 67 45 46 1 68 45 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 @MOLECULE ZINC01532656 23 22 0 0 0 SMALL USER_CHARGES 4-aminobutylurea @ATOM 1 C1 -2.2069 0.9381 -1.0756 C.3 1 <0> -0.1507 2 C2 -3.0234 1.4818 -2.2498 C.3 1 <0> -0.1313 3 C3 -4.4348 0.8930 -2.2056 C.3 1 <0> 0.1364 4 N1 -5.2166 1.4136 -3.3299 N.am 1 <0> -0.7512 5 C4 -6.4980 1.0300 -3.4946 C.2 1 <0> 0.7054 6 O1 -7.0053 0.2518 -2.7101 O.2 1 <0> -0.5899 7 N2 -7.2172 1.5090 -4.5290 N.am 1 <0> -0.8640 8 C5 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0036 9 H1 -2.1498 -0.1482 -1.1450 H 1 <0> 0.0930 10 H2 -2.6880 1.2175 -0.1383 H 1 <0> 0.0926 11 H3 -3.0805 2.5681 -2.1804 H 1 <0> 0.0823 12 H4 -2.5423 1.2024 -3.1871 H 1 <0> 0.0824 13 H5 -4.3777 -0.1933 -2.2750 H 1 <0> 0.0704 14 H6 -4.9159 1.1724 -1.2683 H 1 <0> 0.0704 15 H7 -4.8119 2.0344 -3.9558 H 1 <0> 0.3985 16 H8 -6.8125 2.1298 -5.1548 H 1 <0> 0.3988 17 H9 -8.1395 1.2329 -4.6475 H 1 <0> 0.4201 18 H10 -0.8526 2.6132 -1.0504 H 1 <0> 0.1327 19 H11 -0.3144 1.2475 -2.0571 H 1 <0> 0.1355 20 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.4381 21 H13 0.9253 1.3792 0.0006 H 1 <0> 0.4413 22 N3 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6476 23 H14 -0.4761 1.3157 0.8986 H 1 <0> 0.4404 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 am 12 4 15 1 13 5 6 2 14 5 7 am 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 22 1 20 20 22 1 21 21 22 1 22 22 23 1 @MOLECULE ZINC01532657 26 25 0 0 0 SMALL USER_CHARGES 2-acetylamino-5-amino-pentanoic acid @ATOM 1 C1 -1.4636 5.2267 4.5879 C.3 1 <0> -0.1667 2 C2 -1.5501 3.7239 4.5172 C.2 1 <0> 0.5102 3 O1 -2.4561 3.1417 5.0751 O.2 1 <0> -0.5450 4 N1 -0.6208 3.0268 3.8339 N.am 1 <0> -0.7093 5 C3 -0.7050 1.5658 3.7651 C.3 1 <0> 0.0988 6 H1 -1.7516 1.2634 3.7299 H 1 <0> 0.0915 7 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1059 8 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1520 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0056 10 C7 -0.0499 0.9670 4.9831 C.2 1 <0> 0.4519 11 O2 0.4373 1.6868 5.8224 O.co2 1 <0> -0.6191 12 H2 -0.5904 5.5670 4.0312 H 1 <0> 0.0699 13 H3 -2.3635 5.6633 4.1547 H 1 <0> 0.0875 14 H4 -1.3742 5.5369 5.6290 H 1 <0> 0.0943 15 H5 0.1037 3.4924 3.3876 H 1 <0> 0.3898 16 H6 0.0259 -0.0175 2.5003 H 1 <0> 0.0979 17 H7 1.0337 1.4497 2.4986 H 1 <0> 0.0728 18 H8 -0.7436 2.6691 1.2728 H 1 <0> 0.0836 19 H9 -1.7514 1.2020 1.2746 H 1 <0> 0.0874 20 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1366 21 H11 1.0099 1.4631 0.0003 H 1 <0> 0.1312 22 H12 -0.2694 1.2597 -2.0273 H 1 <0> 0.4357 23 H13 -1.6917 1.2898 -1.1659 H 1 <0> 0.4360 24 N2 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6463 25 H14 -0.6943 2.6238 -1.1711 H 1 <0> 0.4367 26 O3 -0.0076 -0.3659 5.1355 O.co2 1 <0> -0.7620 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 7 1 11 5 10 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 9 1 16 8 18 1 17 8 19 1 18 9 20 1 19 9 21 1 20 9 24 1 21 10 11 2 22 10 26 1 23 22 24 1 24 23 24 1 25 24 25 1 @MOLECULE ZINC04629855 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6070 0.8831 0.3772 C.3 1 <0> -0.1531 2 C2 1.4034 -0.6267 0.2366 C.3 1 <0> -0.1267 3 C3 -0.0852 -0.9551 0.3678 C.3 1 <0> -0.1201 4 C4 -0.2887 -2.4649 0.2272 C.3 1 <0> -0.1125 5 C5 -1.7773 -2.7932 0.3584 C.3 1 <0> -0.1663 6 C6 -1.9778 -4.2804 0.2199 C.2 1 <0> 0.3794 7 O1 -1.0225 -5.0074 0.0343 O.2 1 <0> -0.4687 8 C7 -3.2723 -4.8272 0.3058 C.2 1 <0> -0.2638 9 C8 -3.4529 -6.1668 0.1810 C.2 1 <0> -0.0071 10 C9 -4.7964 -6.7342 0.2701 C.2 1 <0> -0.1763 11 C10 -4.9854 -8.0397 0.0590 C.2 1 <0> -0.0805 12 C11 -3.8004 -8.9531 -0.1213 C.3 1 <0> -0.0956 13 C12 -3.8871 -10.0891 0.8651 C.2 1 <0> -0.1681 14 C13 -3.7979 -11.3275 0.4475 C.2 1 <0> -0.1312 15 C14 -3.4540 -11.6146 -0.9914 C.3 1 <0> -0.0856 16 C15 -2.2749 -12.5513 -1.0488 C.2 1 <0> -0.1749 17 C16 -2.3486 -13.6548 -1.7510 C.2 1 <0> -0.1350 18 C17 -3.5410 -13.9054 -2.6377 C.3 1 <0> -0.1059 19 C18 -3.0635 -14.2339 -4.0537 C.3 1 <0> -0.0869 20 C19 -4.2741 -14.4884 -4.9540 C.3 1 <0> -0.1837 21 C20 -3.8038 -14.8120 -6.3486 C.2 1 <0> 0.4875 22 O2 -2.6109 -14.8368 -6.5993 O.co2 1 <0> -0.6992 23 O3 -4.6162 -15.0490 -7.2263 O.co2 1 <0> -0.7093 24 H1 2.6675 1.1171 0.2837 H 1 <0> 0.0530 25 H2 1.0507 1.3992 -0.4054 H 1 <0> 0.0531 26 H3 1.2477 1.2089 1.3534 H 1 <0> 0.0526 27 H4 1.7626 -0.9524 -0.7396 H 1 <0> 0.0619 28 H5 1.9597 -1.1428 1.0191 H 1 <0> 0.0613 29 H6 -0.4444 -0.6293 1.3440 H 1 <0> 0.0609 30 H7 -0.6414 -0.4390 -0.4147 H 1 <0> 0.0615 31 H8 0.0705 -2.7906 -0.7490 H 1 <0> 0.0675 32 H9 0.2675 -2.9810 1.0098 H 1 <0> 0.0667 33 H10 -2.1365 -2.4675 1.3346 H 1 <0> 0.0944 34 H11 -2.3336 -2.2772 -0.4241 H 1 <0> 0.0951 35 H12 -4.1217 -4.1809 0.4709 H 1 <0> 0.1286 36 H13 -2.6036 -6.8131 0.0160 H 1 <0> 0.1344 37 H14 -5.6366 -6.0983 0.5067 H 1 <0> 0.1235 38 H15 -5.9874 -8.4405 0.0175 H 1 <0> 0.1236 39 H16 -3.8002 -9.3520 -1.1357 H 1 <0> 0.0974 40 H17 -2.8808 -8.3933 0.0491 H 1 <0> 0.0832 41 H18 -4.0228 -9.8822 1.9164 H 1 <0> 0.1096 42 H19 -3.9709 -12.1428 1.1343 H 1 <0> 0.1112 43 H20 -4.3094 -12.0766 -1.4842 H 1 <0> 0.0889 44 H21 -3.2026 -10.6826 -1.4977 H 1 <0> 0.0803 45 H22 -1.3691 -12.3129 -0.5111 H 1 <0> 0.1052 46 H23 -1.5548 -14.3849 -1.6943 H 1 <0> 0.1081 47 H24 -4.1163 -14.7437 -2.2446 H 1 <0> 0.0645 48 H25 -4.1684 -13.0144 -2.6634 H 1 <0> 0.0694 49 H26 -2.4882 -13.3957 -4.4467 H 1 <0> 0.0591 50 H27 -2.4362 -15.1249 -4.0280 H 1 <0> 0.0589 51 H28 -4.8494 -15.3266 -4.5609 H 1 <0> 0.0550 52 H29 -4.9015 -13.5974 -4.9796 H 1 <0> 0.0545 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 35 1 21 9 10 1 22 9 36 1 23 10 11 2 24 10 37 1 25 11 12 1 26 11 38 1 27 12 13 1 28 12 39 1 29 12 40 1 30 13 14 2 31 13 41 1 32 14 15 1 33 14 42 1 34 15 16 1 35 15 43 1 36 15 44 1 37 16 17 2 38 16 45 1 39 17 18 1 40 17 46 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 2 51 21 23 1 @MOLECULE ZINC67910783 72 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0298 1.2552 0.2377 C.ar 1 <0> -0.0591 2 C2 1.1653 1.9393 0.2156 C.ar 1 <0> -0.1487 3 C3 2.3675 1.2436 0.2611 C.ar 1 <0> 0.1338 4 C4 2.3696 -0.1444 0.3295 C.ar 1 <0> -0.1473 5 C5 1.1791 -0.8365 0.3525 C.ar 1 <0> -0.0620 6 C6 -0.0323 -0.1409 0.3065 C.ar 1 <0> -0.0815 7 C7 -1.3098 -0.8779 0.3310 C.2 1 <0> 0.2086 8 C8 -1.2803 -2.2359 0.4038 C.2 1 <0> -0.3114 9 C9 -2.4959 -2.9597 0.4288 C.2 1 <0> 0.4253 10 O1 -2.5070 -4.1783 0.4941 O.2 1 <0> -0.4573 11 C10 -3.7472 -2.1850 0.3733 C.ar 1 <0> -0.2683 12 C11 -4.9962 -2.8186 0.3936 C.ar 1 <0> 0.2252 13 C12 -6.1477 -2.0554 0.3403 C.ar 1 <0> -0.2053 14 C13 -6.0643 -0.6691 0.2672 C.ar 1 <0> 0.2461 15 C14 -4.8315 -0.0356 0.2468 C.ar 1 <0> -0.1494 16 C15 -3.6658 -0.7840 0.2994 C.ar 1 <0> 0.1962 17 O2 -2.4573 -0.1825 0.2860 O.3 1 <0> -0.2187 18 C16 -4.7585 1.4675 0.1673 C.3 1 <0> 0.1591 19 H1 -3.7524 1.7968 0.4270 H 1 <0> 0.0959 20 C17 -5.0923 1.9203 -1.2565 C.3 1 <0> 0.0752 21 H2 -4.3510 1.5212 -1.9489 H 1 <0> 0.0954 22 C18 -5.0749 3.4509 -1.3145 C.3 1 <0> 0.0933 23 H3 -5.3665 3.7814 -2.3114 H 1 <0> 0.0687 24 C19 -6.0642 4.0012 -0.2825 C.3 1 <0> 0.0531 25 H4 -7.0738 3.6795 -0.5381 H 1 <0> 0.0868 26 C20 -5.6929 3.4680 1.1037 C.3 1 <0> 0.0731 27 H5 -6.4188 3.8220 1.8357 H 1 <0> 0.1104 28 O3 -5.6976 2.0392 1.0802 O.3 1 <0> -0.3452 29 C21 -4.2980 3.9675 1.4857 C.3 1 <0> 0.0300 30 O4 -4.0136 3.5990 2.8367 O.3 1 <0> -0.5699 31 O5 -6.0047 5.4290 -0.2780 O.3 1 <0> -0.5619 32 O6 -3.7598 3.9256 -1.0191 O.3 1 <0> -0.5519 33 O7 -6.3895 1.4422 -1.6179 O.3 1 <0> -0.3095 34 C22 -6.5475 1.1901 -3.0156 C.3 1 <0> 0.2176 35 H6 -6.2073 2.0570 -3.5821 H 1 <0> 0.0497 36 C23 -8.0238 0.9265 -3.3232 C.3 1 <0> 0.0719 37 H7 -8.6098 1.8139 -3.0840 H 1 <0> 0.0635 38 C24 -8.1765 0.5980 -4.8115 C.3 1 <0> 0.0781 39 H8 -7.8714 1.4579 -5.4079 H 1 <0> 0.0743 40 C25 -7.2884 -0.6027 -5.1519 C.3 1 <0> 0.0924 41 H9 -7.3484 -0.8089 -6.2205 H 1 <0> 0.0706 42 C26 -5.8404 -0.2800 -4.7737 C.3 1 <0> 0.1143 43 H10 -5.4910 0.5676 -5.3633 H 1 <0> 0.0757 44 O8 -5.7737 0.0466 -3.3840 O.3 1 <0> -0.3624 45 C27 -4.9563 -1.4965 -5.0552 C.3 1 <0> 0.0895 46 O9 -3.5893 -1.1582 -4.8126 O.3 1 <0> -0.5687 47 O10 -7.7309 -1.7469 -4.4191 O.3 1 <0> -0.5252 48 O11 -9.5410 0.2807 -5.0935 O.3 1 <0> -0.5470 49 O12 -8.4853 -0.1760 -2.5398 O.3 1 <0> -0.5216 50 O13 -7.2012 0.0709 0.2149 O.3 1 <0> -0.4666 51 O14 -5.0753 -4.1716 0.4645 O.3 1 <0> -0.4724 52 O15 3.5433 1.9219 0.2381 O.3 1 <0> -0.4968 53 H11 -0.9636 1.7968 0.2065 H 1 <0> 0.1385 54 H12 1.1682 3.0180 0.1624 H 1 <0> 0.1378 55 H13 3.3062 -0.6811 0.3643 H 1 <0> 0.1405 56 H14 1.1817 -1.9152 0.4054 H 1 <0> 0.1411 57 H15 -0.3357 -2.7580 0.4419 H 1 <0> 0.1619 58 H16 -7.1143 -2.5370 0.3552 H 1 <0> 0.1487 59 H17 -3.5576 3.5192 0.8232 H 1 <0> 0.0859 60 H18 -4.2618 5.0526 1.3897 H 1 <0> 0.0564 61 H19 -3.1433 3.8840 3.1472 H 1 <0> 0.3785 62 H20 -6.6067 5.8457 0.3537 H 1 <0> 0.3881 63 H21 -3.6759 4.8888 -1.0380 H 1 <0> 0.3916 64 H22 -5.2490 -2.3176 -4.4008 H 1 <0> 0.0692 65 H23 -5.0764 -1.8001 -6.0951 H 1 <0> 0.0621 66 H24 -2.9703 -1.8841 -4.9712 H 1 <0> 0.3831 67 H25 -8.6436 -2.0054 -4.6069 H 1 <0> 0.3834 68 H26 -10.1603 0.9963 -4.8949 H 1 <0> 0.3850 69 H27 -8.4135 -0.0377 -1.5855 H 1 <0> 0.3860 70 H28 -7.5405 0.3324 1.0818 H 1 <0> 0.3988 71 H29 -5.1077 -4.5169 1.3672 H 1 <0> 0.4006 72 H30 3.8759 2.1622 1.1137 H 1 <0> 0.3973 @BOND 1 1 6 ar 2 1 2 ar 3 1 53 1 4 2 3 ar 5 2 54 1 6 3 4 ar 7 3 52 1 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 56 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 57 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 51 1 23 13 14 ar 24 13 58 1 25 14 15 ar 26 14 50 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 59 1 47 29 60 1 48 30 61 1 49 31 62 1 50 32 63 1 51 33 34 1 52 34 35 1 53 34 44 1 54 34 36 1 55 36 37 1 56 36 38 1 57 36 49 1 58 38 39 1 59 38 40 1 60 38 48 1 61 40 41 1 62 40 42 1 63 40 47 1 64 42 43 1 65 42 44 1 66 42 45 1 67 45 46 1 68 45 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 @MOLECULE ZINC04097812 78 81 0 0 0 SMALL USER_CHARGES 17-(4-isopropyl-1-methyl-hex-4-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 12.5611 0.8813 -0.6356 C.3 1 <0> -0.1229 2 C2 11.1403 0.4212 -0.4339 C.2 1 <0> -0.1677 3 C3 10.3311 0.3253 -1.4596 C.2 1 <0> -0.1177 4 C4 8.9103 -0.1348 -1.2580 C.3 1 <0> -0.0833 5 C5 7.9953 1.0831 -1.1148 C.3 1 <0> -0.1175 6 C6 6.5528 0.6160 -0.9101 C.3 1 <0> -0.0848 7 H1 6.2670 -0.0489 -1.7252 H 1 <0> 0.0753 8 C7 6.4427 -0.1316 0.4202 C.3 1 <0> -0.1547 9 C8 5.6214 1.8297 -0.8917 C.3 1 <0> -0.0712 10 H2 5.8527 2.4713 -0.0414 H 1 <0> 0.0692 11 C9 5.7500 2.6250 -2.2147 C.3 1 <0> -0.1203 12 C10 4.3267 2.6780 -2.8340 C.3 1 <0> -0.1162 13 C11 3.4156 2.4879 -1.6163 C.3 1 <0> -0.0827 14 H3 3.3720 3.4051 -1.0289 H 1 <0> 0.0724 15 C12 4.1657 1.3780 -0.8324 C.3 1 <0> -0.0549 16 C13 3.5373 1.3043 0.5463 C.3 1 <0> -0.1060 17 C14 2.0862 0.8354 0.3572 C.3 1 <0> -0.1206 18 C15 1.3064 1.7668 -0.5665 C.3 1 <0> -0.0650 19 H4 1.2229 2.7398 -0.0824 H 1 <0> 0.0636 20 C16 2.0201 1.9676 -1.9104 C.3 1 <0> -0.0697 21 H5 2.0763 1.0236 -2.4524 H 1 <0> 0.0832 22 C17 1.2414 3.0159 -2.7130 C.3 1 <0> -0.0835 23 C18 -0.1850 2.5707 -2.8540 C.2 1 <0> -0.1541 24 C19 -0.7754 1.7945 -1.9908 C.2 1 <0> -0.1065 25 C20 -0.0944 1.2193 -0.7847 C.3 1 <0> -0.0124 26 C21 -0.9603 1.4881 0.4494 C.3 1 <0> -0.1045 27 C22 -2.3638 0.9586 0.2265 C.3 1 <0> -0.1150 28 C23 -3.0122 1.7138 -0.9351 C.3 1 <0> 0.1081 29 H6 -2.9972 2.7836 -0.7265 H 1 <0> 0.0544 30 C24 -2.2331 1.4338 -2.2236 C.3 1 <0> -0.1167 31 O1 -4.3640 1.2778 -1.0914 O.3 1 <0> -0.5688 32 C25 0.0091 -0.2956 -0.9724 C.3 1 <0> -0.1487 33 C26 4.0034 0.0360 -1.5490 C.3 1 <0> -0.1516 34 C27 10.8210 0.6749 -2.8412 C.3 1 <0> -0.0650 35 C28 10.6959 -0.5484 -3.7515 C.3 1 <0> -0.1444 36 C29 9.9780 1.8197 -3.4067 C.3 1 <0> -0.1467 37 H7 12.5611 1.8829 -1.0656 H 1 <0> 0.0627 38 H8 13.0773 0.8980 0.3243 H 1 <0> 0.0574 39 H9 13.0726 0.1958 -1.3112 H 1 <0> 0.0629 40 H10 10.7892 0.1706 0.5562 H 1 <0> 0.1061 41 H11 8.8498 -0.7428 -0.3553 H 1 <0> 0.0670 42 H12 8.5949 -0.7273 -2.1168 H 1 <0> 0.0670 43 H13 8.0557 1.6910 -2.0175 H 1 <0> 0.0744 44 H14 8.3107 1.6755 -0.2560 H 1 <0> 0.0584 45 H15 7.1526 -0.9587 0.4321 H 1 <0> 0.0532 46 H16 6.6664 0.5509 1.2401 H 1 <0> 0.0516 47 H17 5.4308 -0.5196 0.5363 H 1 <0> 0.0614 48 H18 6.4343 2.1151 -2.8928 H 1 <0> 0.0655 49 H19 6.1077 3.6346 -2.0121 H 1 <0> 0.0601 50 H20 4.1873 1.8682 -3.5502 H 1 <0> 0.0659 51 H21 4.1461 3.6450 -3.3036 H 1 <0> 0.0614 52 H22 3.5517 2.2887 1.0142 H 1 <0> 0.0600 53 H23 4.0806 0.5908 1.1659 H 1 <0> 0.0667 54 H24 1.5934 0.8044 1.3289 H 1 <0> 0.0591 55 H25 2.0897 -0.1674 -0.0700 H 1 <0> 0.0742 56 H26 1.2744 3.9723 -2.1911 H 1 <0> 0.0717 57 H27 1.6891 3.1246 -3.7009 H 1 <0> 0.0698 58 H28 -0.7524 2.9210 -3.7036 H 1 <0> 0.1021 59 H29 -0.5296 0.9815 1.3131 H 1 <0> 0.0715 60 H30 -1.0000 2.5607 0.6391 H 1 <0> 0.0638 61 H31 -2.9573 1.1029 1.1293 H 1 <0> 0.0703 62 H32 -2.3188 -0.1041 -0.0120 H 1 <0> 0.0740 63 H33 -2.6360 2.0397 -3.0351 H 1 <0> 0.0684 64 H34 -2.3134 0.3773 -2.4795 H 1 <0> 0.0793 65 H35 -4.8376 1.7155 -1.8120 H 1 <0> 0.3777 66 H36 0.4518 -0.7426 -0.0823 H 1 <0> 0.0640 67 H37 -0.9861 -0.7109 -1.1309 H 1 <0> 0.0566 68 H38 0.6354 -0.5126 -1.8377 H 1 <0> 0.0550 69 H39 2.9439 -0.2068 -1.6302 H 1 <0> 0.0622 70 H40 4.4386 0.1016 -2.5462 H 1 <0> 0.0545 71 H41 4.5122 -0.7430 -0.9811 H 1 <0> 0.0597 72 H42 11.8650 0.9838 -2.7891 H 1 <0> 0.0774 73 H43 9.6519 -0.8574 -3.8036 H 1 <0> 0.0562 74 H44 11.0503 -0.2955 -4.7508 H 1 <0> 0.0552 75 H45 11.2965 -1.3640 -3.3486 H 1 <0> 0.0535 76 H46 8.9340 1.5108 -3.4588 H 1 <0> 0.0617 77 H47 10.0671 2.6913 -2.7582 H 1 <0> 0.0540 78 H48 10.3324 2.0726 -4.4060 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 40 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 41 1 11 4 42 1 12 5 6 1 13 5 43 1 14 5 44 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 45 1 19 8 46 1 20 8 47 1 21 9 10 1 22 9 15 1 23 9 11 1 24 11 12 1 25 11 48 1 26 11 49 1 27 12 13 1 28 12 50 1 29 12 51 1 30 13 14 1 31 13 20 1 32 13 15 1 33 15 16 1 34 15 33 1 35 16 17 1 36 16 52 1 37 16 53 1 38 17 18 1 39 17 54 1 40 17 55 1 41 18 19 1 42 18 25 1 43 18 20 1 44 20 21 1 45 20 22 1 46 22 23 1 47 22 56 1 48 22 57 1 49 23 24 2 50 23 58 1 51 24 30 1 52 24 25 1 53 25 26 1 54 25 32 1 55 26 27 1 56 26 59 1 57 26 60 1 58 27 28 1 59 27 61 1 60 27 62 1 61 28 29 1 62 28 30 1 63 28 31 1 64 30 63 1 65 30 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC04228268 23 23 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 3.2697 4.4741 -0.3600 C.3 1 <0> 0.0871 2 C2 2.2943 3.5180 -1.0496 C.3 1 <0> 0.0813 3 H1 1.8564 4.0017 -1.9228 H 1 <0> 0.0882 4 C3 1.1820 3.1050 -0.0664 C.3 1 <0> 0.1001 5 H2 1.3605 3.5409 0.9166 H 1 <0> 0.0631 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0400 7 H3 1.8642 1.2470 0.8671 H 1 <0> 0.0729 8 C5 2.0389 1.2311 -1.3159 C.3 1 <0> 0.2714 9 H4 2.5619 0.2787 -1.2294 H 1 <0> 0.0889 10 O1 2.9798 2.3188 -1.4475 O.3 1 <0> -0.3609 11 O2 1.1348 1.2117 -2.4223 O.3 1 <0> -0.7298 12 P1 1.3542 0.2811 -3.7177 P.3 1 <0> 2.1288 13 O3 2.6910 0.5461 -4.2948 O.2 1 <0> -1.1586 14 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5424 15 O5 -0.0990 3.4994 -0.5620 O.3 1 <0> -0.5326 16 O6 4.2293 4.9424 -1.3096 O.3 1 <0> -0.5543 17 H5 2.7197 5.3216 0.0489 H 1 <0> 0.0529 18 H6 3.7825 3.9504 0.4467 H 1 <0> 0.0488 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3875 20 H8 -0.8394 3.2138 -0.0094 H 1 <0> 0.3778 21 H9 4.8810 5.5544 -0.9411 H 1 <0> 0.3681 22 O7 1.2519 -1.2676 -3.2895 O.3 1 <0> -1.2007 23 O8 0.2217 0.6109 -4.8134 O.3 1 <0> -1.1777 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 22 1 20 12 23 1 21 14 19 1 22 15 20 1 23 16 21 1 @MOLECULE ZINC06505385 31 31 0 0 0 SMALL USER_CHARGES 2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid @ATOM 1 C1 1.3012 6.3165 0.0236 C.ar 1 <0> -0.0967 2 C2 1.3576 7.6931 0.0304 C.ar 1 <0> -0.1272 3 C3 2.5852 8.3413 0.0221 C.ar 1 <0> 0.0742 4 C4 3.7684 7.6027 0.0073 C.ar 1 <0> 0.0761 5 C5 3.7215 6.2231 0.0057 C.ar 1 <0> -0.1131 6 C6 2.4837 5.5684 0.0082 C.ar 1 <0> -0.0390 7 C7 2.4267 4.1000 0.0009 C.2 1 <0> -0.0579 8 C8 1.2315 3.4704 0.0089 C.2 1 <0> -0.1324 9 C9 1.1765 2.0537 0.0019 C.2 1 <0> 0.4961 10 O1 2.2056 1.4051 -0.0115 O.2 1 <0> -0.5231 11 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3105 12 C10 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0716 13 H1 0.8920 -0.3525 -0.5222 H 1 <0> 0.0839 14 C11 -1.2470 -0.5271 -0.7102 C.3 1 <0> -0.1403 15 C12 -1.2059 -0.1199 -2.1605 C.2 1 <0> 0.4681 16 O3 -0.2733 0.5228 -2.5814 O.co2 1 <0> -0.6383 17 C13 0.0225 -0.5140 1.4200 C.2 1 <0> 0.4611 18 O4 -0.0706 0.2612 2.3421 O.co2 1 <0> -0.6386 19 O5 4.9687 8.2420 -0.0003 O.3 1 <0> -0.4886 20 O6 2.6343 9.6986 0.0289 O.3 1 <0> -0.4893 21 H2 0.3447 5.8150 0.0304 H 1 <0> 0.1423 22 H3 0.4443 8.2695 0.0425 H 1 <0> 0.1355 23 H4 4.6370 5.6502 -0.0012 H 1 <0> 0.1391 24 H5 3.3403 3.5242 -0.0109 H 1 <0> 0.1408 25 H6 0.3179 4.0462 0.0208 H 1 <0> 0.1369 26 H7 -1.2774 -1.6144 -0.6388 H 1 <0> 0.0907 27 H8 -2.1361 -0.1071 -0.2399 H 1 <0> 0.0679 28 H9 5.3240 8.4222 0.8808 H 1 <0> 0.3833 29 H10 2.6570 10.0869 0.9142 H 1 <0> 0.3826 30 O7 -2.2053 -0.4711 -2.9848 O.co2 1 <0> -0.7893 31 O8 0.1439 -1.8293 1.6585 O.co2 1 <0> -0.7661 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 14 1 22 12 17 1 23 14 15 1 24 14 26 1 25 14 27 1 26 15 16 2 27 15 30 1 28 17 18 2 29 17 31 1 30 19 28 1 31 20 29 1 @MOLECULE ZINC02573094 67 70 0 0 0 SMALL USER_CHARGES (4R)-4-[(3S,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid @ATOM 1 C1 -0.6688 2.9955 -3.3004 C.3 1 <0> -0.1533 2 C2 0.1273 2.4540 -2.1113 C.3 1 <0> -0.0858 3 H1 0.5295 3.2865 -1.5339 H 1 <0> 0.0697 4 C3 1.2779 1.5842 -2.6215 C.3 1 <0> -0.0931 5 C4 2.2635 2.4517 -3.4071 C.3 1 <0> -0.1566 6 C5 3.3968 1.5950 -3.9097 C.2 1 <0> 0.4567 7 O1 3.4145 0.4119 -3.6647 O.co2 1 <0> -0.6429 8 C6 -0.7918 1.6138 -1.2224 C.3 1 <0> -0.0691 9 H2 -1.2104 0.7824 -1.7896 H 1 <0> 0.0666 10 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1256 11 C8 -0.7701 1.6018 1.2619 C.3 1 <0> -0.0969 12 C9 -2.1915 1.8315 0.7323 C.3 1 <0> -0.0761 13 H3 -2.7218 0.8870 0.6105 H 1 <0> 0.0658 14 C10 -1.9097 2.4793 -0.6507 C.3 1 <0> -0.0555 15 C11 -3.2171 2.4934 -1.4182 C.3 1 <0> -0.1077 16 C12 -4.1842 3.4168 -0.6584 C.3 1 <0> -0.1160 17 C13 -4.3795 2.9549 0.7815 C.3 1 <0> -0.0639 18 H4 -4.8820 1.9877 0.7772 H 1 <0> 0.0642 19 C14 -3.0377 2.8157 1.5176 C.3 1 <0> -0.0673 20 H5 -2.5371 3.7831 1.5562 H 1 <0> 0.0899 21 C15 -3.2966 2.3116 2.9381 C.3 1 <0> 0.1131 22 H6 -3.8040 1.3478 2.8950 H 1 <0> 0.0484 23 C16 -4.1760 3.3184 3.6824 C.3 1 <0> -0.1473 24 C17 -5.5087 3.4764 2.9479 C.3 1 <0> -0.0690 25 H7 -6.0206 2.5147 2.9133 H 1 <0> 0.0686 26 C18 -5.2616 3.9515 1.5349 C.3 1 <0> -0.0502 27 C19 -6.5957 4.1092 0.8028 C.3 1 <0> -0.1078 28 C20 -7.4757 5.1081 1.5569 C.3 1 <0> -0.1555 29 C21 -7.7305 4.5937 2.9752 C.3 1 <0> 0.1052 30 H8 -8.2352 3.6288 2.9266 H 1 <0> 0.0569 31 C22 -6.3808 4.4918 3.6892 C.3 1 <0> -0.1066 32 O2 -8.5528 5.5263 3.6796 O.3 1 <0> -0.5708 33 C23 -4.5555 5.3071 1.6032 C.3 1 <0> -0.1554 34 O3 -2.0527 2.1652 3.6260 O.3 1 <0> -0.5556 35 C24 -1.4077 3.9117 -0.4581 C.3 1 <0> -0.1547 36 H9 -0.0140 3.5941 -3.9337 H 1 <0> 0.0549 37 H10 -1.0710 2.1631 -3.8777 H 1 <0> 0.0494 38 H11 -1.4885 3.6152 -2.9369 H 1 <0> 0.0570 39 H12 1.7908 1.1271 -1.7753 H 1 <0> 0.0608 40 H13 0.8827 0.8037 -3.2717 H 1 <0> 0.0558 41 H14 1.7506 2.9088 -4.2534 H 1 <0> 0.0623 42 H15 2.6587 3.2323 -2.7570 H 1 <0> 0.0588 43 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.0576 44 H17 1.0060 1.4735 0.0004 H 1 <0> 0.0674 45 H18 -0.7684 0.8491 2.0503 H 1 <0> 0.0621 46 H19 -0.3352 2.5357 1.6179 H 1 <0> 0.0650 47 H20 -3.0519 2.8773 -2.4249 H 1 <0> 0.0692 48 H21 -3.6282 1.4852 -1.4689 H 1 <0> 0.0591 49 H22 -3.7822 4.4299 -0.6564 H 1 <0> 0.0709 50 H23 -5.1490 3.4173 -1.1656 H 1 <0> 0.0598 51 H24 -4.3600 2.9605 4.6954 H 1 <0> 0.0618 52 H25 -3.6685 4.2822 3.7245 H 1 <0> 0.0754 53 H26 -6.4145 4.4751 -0.2078 H 1 <0> 0.0718 54 H27 -7.1002 3.1442 0.7549 H 1 <0> 0.0616 55 H28 -6.9708 6.0729 1.6055 H 1 <0> 0.0745 56 H29 -8.4261 5.2213 1.0352 H 1 <0> 0.0601 57 H30 -6.5636 4.1408 4.7048 H 1 <0> 0.0636 58 H31 -5.8689 5.4535 3.7239 H 1 <0> 0.0783 59 H32 -9.4164 5.6762 3.2710 H 1 <0> 0.3756 60 H33 -4.3742 5.6736 0.5928 H 1 <0> 0.0573 61 H34 -5.1840 6.0175 2.1401 H 1 <0> 0.0587 62 H35 -3.6051 5.1958 2.1253 H 1 <0> 0.0628 63 H36 -2.1410 1.8481 4.5352 H 1 <0> 0.3704 64 H37 -1.1163 4.3273 -1.4227 H 1 <0> 0.0652 65 H38 -2.2020 4.5200 -0.0254 H 1 <0> 0.0558 66 H39 -0.5473 3.9083 0.2110 H 1 <0> 0.0563 67 O4 4.3867 2.1461 -4.6295 O.co2 1 <0> -0.7816 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC01532666 38 37 0 0 0 SMALL USER_CHARGES 2-(5-amino-5-carboxy-pentyl)aminopentanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1269 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1486 3 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0012 4 C4 0.0076 1.0777 4.9276 C.3 1 <0> -0.0183 5 H1 1.0831 1.0538 4.7519 H 1 <0> 0.1314 6 C5 -0.2988 2.0292 6.0859 C.3 1 <0> -0.1073 7 C6 0.3013 3.4047 5.7884 C.3 1 <0> -0.1670 8 C7 -0.0005 4.3419 6.9292 C.2 1 <0> 0.4581 9 O1 -0.6310 3.9499 7.8825 O.co2 1 <0> -0.6263 10 C8 -0.4756 -0.3071 5.2738 C.2 1 <0> 0.4625 11 O2 -1.3048 -0.8483 4.5814 O.co2 1 <0> -0.6287 12 C9 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1271 13 C10 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.0171 14 H2 0.0568 0.0139 -2.4534 H 1 <0> 0.1401 15 C11 -0.8319 1.4939 -3.7080 C.2 1 <0> 0.4530 16 O3 -0.5063 2.4610 -4.3549 O.co2 1 <0> -0.6175 17 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0873 18 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0631 19 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0865 20 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0946 21 H7 0.0259 -0.0175 2.5003 H 1 <0> 0.1314 22 H8 1.0337 1.4497 2.4986 H 1 <0> 0.1174 23 H9 -1.3785 2.1217 6.2042 H 1 <0> 0.0793 24 H10 0.1348 1.6346 7.0048 H 1 <0> 0.1157 25 H11 1.3809 3.3122 5.6701 H 1 <0> 0.0743 26 H12 -0.1323 3.7994 4.8695 H 1 <0> 0.0512 27 H13 -1.7753 1.2154 -1.2238 H 1 <0> 0.1157 28 H14 -0.7675 2.6825 -1.2255 H 1 <0> 0.0863 29 H15 1.2409 2.7102 -2.5970 H 1 <0> 0.4346 30 H16 1.8752 1.4022 -1.7891 H 1 <0> 0.4189 31 N1 -0.6853 1.5522 3.7150 N.4 1 <0> -0.5013 32 H17 -1.6486 1.1968 3.7144 H 1 <0> 0.4311 33 H18 -0.6992 2.5789 3.7127 H 1 <0> 0.4167 34 O4 0.4310 5.6122 6.8864 O.co2 1 <0> -0.7702 35 O5 0.0151 -0.9394 6.3514 O.co2 1 <0> -0.7024 36 O6 -1.9020 0.7709 -4.0740 O.co2 1 <0> -0.7012 37 N2 1.3085 1.6939 -2.5837 N.4 1 <0> -0.6270 38 H19 1.7583 1.3767 -3.4504 H 1 <0> 0.4368 @BOND 1 1 2 1 2 1 12 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 6 1 13 4 10 1 14 4 31 1 15 6 7 1 16 6 23 1 17 6 24 1 18 7 8 1 19 7 25 1 20 7 26 1 21 8 9 2 22 8 34 1 23 10 11 2 24 10 35 1 25 12 13 1 26 12 27 1 27 12 28 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 16 2 32 15 36 1 33 29 37 1 34 30 37 1 35 31 32 1 36 31 33 1 37 37 38 1 @MOLECULE ZINC59778361 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2075 1.5027 -0.0098 C.3 1 <0> -0.1155 2 C2 0.1853 -0.0041 -0.0139 C.ar 1 <0> -0.0922 3 C3 1.2571 -0.7098 -0.5280 C.ar 1 <0> -0.1200 4 C4 1.2367 -2.0920 -0.5319 C.ar 1 <0> -0.1197 5 C5 0.1448 -2.7685 -0.0212 C.ar 1 <0> -0.0639 6 C6 -0.9266 -2.0629 0.4937 C.ar 1 <0> -0.1088 7 C7 -0.9044 -0.6808 0.5015 C.ar 1 <0> -0.1217 8 C8 0.1221 -4.2754 -0.0263 C.3 1 <0> -0.0180 9 C9 -1.2122 -4.7819 -0.6118 C.3 1 <0> -0.1149 10 C10 -1.5471 -6.0351 0.2346 C.3 1 <0> -0.1251 11 C11 -1.0894 -5.6204 1.6550 C.3 1 <0> -0.1167 12 C12 0.2002 -4.8085 1.4150 C.3 1 <0> -0.0545 13 C13 0.2764 -3.6419 2.4020 C.3 1 <0> -0.1435 14 C14 1.4252 -5.7113 1.5742 C.3 1 <0> -0.1407 15 C15 1.2946 -4.8140 -0.8486 C.3 1 <0> -0.1432 16 H1 0.6569 1.8569 0.9180 H 1 <0> 0.0690 17 H2 0.7934 1.8598 -0.8567 H 1 <0> 0.0651 18 H3 -0.8117 1.8813 -0.0876 H 1 <0> 0.0650 19 H4 2.1102 -0.1812 -0.9270 H 1 <0> 0.1188 20 H5 2.0738 -2.6432 -0.9342 H 1 <0> 0.1237 21 H6 -1.7799 -2.5915 0.8924 H 1 <0> 0.1209 22 H7 -1.7398 -0.1295 0.9071 H 1 <0> 0.1191 23 H8 -1.9896 -4.0263 -0.4988 H 1 <0> 0.0699 24 H9 -1.0905 -5.0514 -1.6609 H 1 <0> 0.0671 25 H10 -2.6179 -6.2378 0.2176 H 1 <0> 0.0663 26 H11 -0.9835 -6.8998 -0.1159 H 1 <0> 0.0667 27 H12 -1.8470 -5.0003 2.1341 H 1 <0> 0.0658 28 H13 -0.8780 -6.5020 2.2602 H 1 <0> 0.0663 29 H14 -0.6672 -3.0964 2.3932 H 1 <0> 0.0620 30 H15 0.4648 -4.0259 3.4046 H 1 <0> 0.0493 31 H16 1.0859 -2.9724 2.1114 H 1 <0> 0.0568 32 H17 2.3277 -5.1414 1.3537 H 1 <0> 0.0573 33 H18 1.4716 -6.0837 2.5976 H 1 <0> 0.0523 34 H19 1.3489 -6.5522 0.8848 H 1 <0> 0.0589 35 H20 2.2329 -4.4813 -0.4047 H 1 <0> 0.0611 36 H21 1.2626 -5.9035 -0.8567 H 1 <0> 0.0624 37 H22 1.2236 -4.4408 -1.8703 H 1 <0> 0.0547 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 19 1 9 4 5 ar 10 4 20 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 21 1 15 7 22 1 16 8 12 1 17 8 9 1 18 8 15 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 11 1 23 10 25 1 24 10 26 1 25 11 12 1 26 11 27 1 27 11 28 1 28 12 13 1 29 12 14 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 @MOLECULE ZINC04228273 36 37 0 0 0 SMALL USER_CHARGES [5-(3-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.3064 7.3563 5.1000 C.ar 1 <0> -0.1216 2 C2 0.5922 8.5042 5.3959 C.ar 1 <0> 0.0226 3 C3 0.0906 9.2658 4.3338 C.ar 1 <0> -0.1484 4 C4 0.3296 8.8392 3.0267 C.ar 1 <0> 0.1931 5 N1 1.0149 7.7388 2.7962 N.ar 1 <0> -0.3312 6 C5 1.4950 6.9984 3.7773 C.ar 1 <0> 0.1625 7 C6 1.2459 7.3214 1.4111 C.3 1 <0> 0.2368 8 H1 0.4975 7.7624 0.7528 H 1 <0> 0.1570 9 C7 2.6662 7.7253 0.9574 C.3 1 <0> 0.0336 10 H2 3.3263 7.8319 1.8183 H 1 <0> 0.0899 11 C8 3.1244 6.5493 0.0663 C.3 1 <0> 0.0486 12 H3 4.0110 6.0744 0.4865 H 1 <0> 0.1024 13 C9 1.9267 5.5739 0.0869 C.3 1 <0> 0.0877 14 H4 1.2838 5.7440 -0.7767 H 1 <0> 0.1120 15 O1 1.2218 5.8809 1.3095 O.3 1 <0> -0.3266 16 C10 2.4196 4.1255 0.1056 C.3 1 <0> 0.1358 17 O2 1.3018 3.2407 0.0071 O.3 1 <0> -0.7495 18 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1198 19 O3 2.2025 1.2045 1.1960 O.2 1 <0> -1.1586 20 O4 3.3801 7.0002 -1.2654 O.3 1 <0> -0.5250 21 O5 2.6249 8.9385 0.2034 O.3 1 <0> -0.5387 22 C11 -0.6789 10.5014 4.5925 C.2 1 <0> 0.5724 23 O6 -1.1094 11.1551 3.6625 O.2 1 <0> -0.5097 24 N2 -0.9031 10.9029 5.8594 N.am 1 <0> -0.8361 25 H5 1.7086 6.7441 5.8936 H 1 <0> 0.1966 26 H6 0.4264 8.8049 6.4199 H 1 <0> 0.1773 27 H7 -0.0511 9.4165 2.1971 H 1 <0> 0.2179 28 H8 2.0477 6.1005 3.5437 H 1 <0> 0.2200 29 H9 2.9527 3.9351 1.0371 H 1 <0> 0.0485 30 H10 3.0902 3.9590 -0.7374 H 1 <0> 0.0706 31 H11 4.1226 7.6155 -1.3366 H 1 <0> 0.3796 32 H12 3.4811 9.2069 -0.1571 H 1 <0> 0.3964 33 H13 -0.5595 10.3812 6.6014 H 1 <0> 0.4045 34 H14 -1.4079 11.7136 6.0290 H 1 <0> 0.4206 35 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1696 36 O8 2.2434 1.1806 -1.3277 O.3 1 <0> -1.1912 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 13 1 21 11 20 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 29 1 27 16 30 1 28 17 18 1 29 18 19 2 30 18 35 1 31 18 36 1 32 20 31 1 33 21 32 1 34 22 23 2 35 22 24 am 36 24 33 1 37 24 34 1 @MOLECULE ZINC13507190 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1187 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1518 3 N1 0.5557 -0.6312 -0.9665 N.pl3 1 <0> -0.0466 4 O1 1.1490 0.0908 -2.0304 O.3 1 <0> -0.5240 5 O2 0.5749 -2.0470 -0.9743 O.3 1 <0> -0.3483 6 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0950 7 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0950 8 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0964 9 H4 -0.4505 -0.5547 0.8134 H 1 <0> 0.1763 10 H5 1.0145 -2.4302 -1.7457 H 1 <0> 0.4232 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 9 1 7 3 4 1 8 3 5 1 9 5 10 1 @MOLECULE ZINC04629861 54 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9941 1.0895 -0.5787 C.3 1 <0> -0.1539 2 C2 -1.0248 -0.4352 -0.4548 C.3 1 <0> -0.1257 3 C3 -0.0916 -0.8739 0.6755 C.3 1 <0> -0.1211 4 C4 -0.1223 -2.3985 0.7994 C.3 1 <0> -0.1174 5 C5 0.8109 -2.8372 1.9297 C.3 1 <0> -0.1461 6 C6 0.7803 -4.3619 2.0537 C.3 1 <0> 0.1367 7 H1 1.0240 -4.8097 1.0903 H 1 <0> 0.1059 8 C7 1.7896 -4.8027 3.0823 C.2 1 <0> -0.1971 9 C8 1.4078 -5.5584 4.1063 C.2 1 <0> -0.1166 10 C9 2.3931 -5.9887 5.1105 C.2 1 <0> -0.1485 11 C10 1.9971 -6.6694 6.1806 C.2 1 <0> -0.1205 12 C11 0.5673 -7.1321 6.2928 C.3 1 <0> -0.0853 13 C12 0.5381 -8.6189 6.5366 C.2 1 <0> -0.1640 14 C13 -0.1436 -9.1042 7.5445 C.2 1 <0> -0.1375 15 C14 -1.0226 -8.1968 8.3662 C.3 1 <0> -0.0840 16 C15 -2.4157 -8.7681 8.4280 C.2 1 <0> -0.1737 17 C16 -2.9990 -8.9482 9.5871 C.2 1 <0> -0.1363 18 C17 -2.3526 -8.4274 10.8448 C.3 1 <0> -0.1059 19 C18 -3.3553 -7.5653 11.6143 C.3 1 <0> -0.0866 20 C19 -2.6991 -7.0366 12.8913 C.3 1 <0> -0.1838 21 C20 -3.6868 -6.1874 13.6492 C.2 1 <0> 0.4876 22 O1 -4.8114 -6.0206 13.2088 O.co2 1 <0> -0.6994 23 O2 -3.3613 -5.6672 14.7027 O.co2 1 <0> -0.7093 24 O3 -0.5250 -4.7808 2.4571 O.3 1 <0> -0.5584 25 H2 0.0222 1.4157 -0.7995 H 1 <0> 0.0524 26 H3 -1.6590 1.4020 -1.3840 H 1 <0> 0.0528 27 H4 -1.3238 1.5369 0.3589 H 1 <0> 0.0538 28 H5 -2.0412 -0.7614 -0.2341 H 1 <0> 0.0615 29 H6 -0.6952 -0.8826 -1.3925 H 1 <0> 0.0597 30 H7 0.9248 -0.5477 0.4548 H 1 <0> 0.0593 31 H8 -0.4212 -0.4264 1.6132 H 1 <0> 0.0610 32 H9 -1.1386 -2.7247 1.0202 H 1 <0> 0.0692 33 H10 0.2074 -2.8460 -0.1382 H 1 <0> 0.0604 34 H11 1.8273 -2.5110 1.7090 H 1 <0> 0.0713 35 H12 0.4813 -2.3897 2.8674 H 1 <0> 0.0672 36 H13 2.8231 -4.5043 2.9871 H 1 <0> 0.1151 37 H14 0.3742 -5.8568 4.2015 H 1 <0> 0.1265 38 H15 3.4383 -5.7513 4.9778 H 1 <0> 0.1119 39 H16 2.7000 -6.8911 6.9701 H 1 <0> 0.1142 40 H17 0.0832 -6.6182 7.1233 H 1 <0> 0.0900 41 H18 0.0383 -6.9052 5.3672 H 1 <0> 0.0814 42 H19 1.0792 -9.2845 5.8803 H 1 <0> 0.1073 43 H20 -0.0756 -10.1545 7.7867 H 1 <0> 0.1091 44 H21 -0.6182 -8.1152 9.3751 H 1 <0> 0.0874 45 H22 -1.0551 -7.2089 7.9068 H 1 <0> 0.0804 46 H23 -2.9333 -9.0291 7.5167 H 1 <0> 0.1048 47 H24 -3.9431 -9.4699 9.6413 H 1 <0> 0.1077 48 H25 -2.0415 -9.2662 11.4676 H 1 <0> 0.0641 49 H26 -1.4817 -7.8262 10.5837 H 1 <0> 0.0696 50 H27 -3.6664 -6.7265 10.9916 H 1 <0> 0.0589 51 H28 -4.2262 -8.1665 11.8755 H 1 <0> 0.0587 52 H29 -2.3880 -7.8753 13.5140 H 1 <0> 0.0549 53 H30 -1.8282 -6.4353 12.6301 H 1 <0> 0.0545 54 H31 -0.8086 -4.4196 3.3081 H 1 <0> 0.3759 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 8 1 19 6 24 1 20 8 9 2 21 8 36 1 22 9 10 1 23 9 37 1 24 10 11 2 25 10 38 1 26 11 12 1 27 11 39 1 28 12 13 1 29 12 40 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 23 1 53 24 54 1 @MOLECULE ZINC01544494 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0008 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0274 3 O1 0.5895 -0.4792 1.2150 O.3 1 <0> -0.4201 4 C3 0.6575 -1.9034 1.3089 C.3 1 <0> 0.0574 5 C4 1.3003 -2.2966 2.6405 C.3 1 <0> -0.0442 6 H1 0.7513 -1.8327 3.4600 H 1 <0> 0.1447 7 C5 1.2608 -3.7952 2.7943 C.2 1 <0> 0.4841 8 O2 2.1847 -4.4750 2.3811 O.co2 1 <0> -0.6541 9 O3 0.3049 -4.3279 3.3320 O.co2 1 <0> -0.6189 10 N1 2.6958 -1.8385 2.6648 N.4 1 <0> -0.6129 11 N2 1.3595 2.0342 0.0000 N.4 1 <0> -0.6372 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1525 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1450 14 H4 -1.0175 -0.3808 -0.0798 H 1 <0> 0.1078 15 H5 0.5883 -0.3548 -0.8473 H 1 <0> 0.0826 16 H6 -0.3485 -2.3196 1.2542 H 1 <0> 0.1059 17 H7 1.2573 -2.2936 0.4867 H 1 <0> 0.0837 18 H8 3.2040 -2.2679 1.9062 H 1 <0> 0.4337 19 H9 2.7222 -0.8351 2.5618 H 1 <0> 0.4122 20 H10 1.8475 1.7000 0.8174 H 1 <0> 0.4353 21 H11 1.8318 1.7088 -0.8301 H 1 <0> 0.4354 22 H12 1.3458 3.0431 0.0055 H 1 <0> 0.4419 23 H13 3.1197 -2.0978 3.5429 H 1 <0> 0.4386 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 10 1 15 7 8 2 16 7 9 1 17 10 18 1 18 10 19 1 19 10 23 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC01532680 28 27 0 0 0 SMALL USER_CHARGES 2-amino-4-(2-amino-2-carboxy-ethyl)sulfanyl-butanoic acid @ATOM 1 C1 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1149 2 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.0946 3 S1 0.6368 5.7743 -3.0580 S.3 1 <0> -0.2564 4 C3 0.5872 7.5760 -2.8531 C.3 1 <0> -0.0998 5 C4 0.3459 8.2374 -4.2115 C.3 1 <0> 0.0035 6 H1 -0.6037 7.8919 -4.6203 H 1 <0> 0.1493 7 C5 0.3046 9.7342 -4.0413 C.2 1 <0> 0.4572 8 O1 1.2767 10.3997 -4.3096 O.co2 1 <0> -0.6081 9 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.0112 10 H2 0.4688 3.4843 0.6769 H 1 <0> 0.1430 11 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4564 12 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6122 13 H3 1.8055 3.3043 -2.0598 H 1 <0> 0.0946 14 H4 0.0485 3.2247 -1.7864 H 1 <0> 0.1248 15 H5 0.1116 5.4665 -0.7286 H 1 <0> 0.1054 16 H6 1.8686 5.5461 -1.0019 H 1 <0> 0.0786 17 H7 -0.2203 7.8420 -2.1710 H 1 <0> 0.1306 18 H8 1.5367 7.9215 -2.4443 H 1 <0> 0.1027 19 H9 2.3257 8.1887 -4.7740 H 1 <0> 0.4346 20 H10 1.4423 6.8864 -5.3120 H 1 <0> 0.4241 21 H11 2.7179 3.2500 1.4264 H 1 <0> 0.4375 22 H12 3.2870 3.1816 -0.1348 H 1 <0> 0.4357 23 O3 -0.8120 10.3279 -3.5915 O.co2 1 <0> -0.6912 24 N1 1.4271 7.8922 -5.1512 N.4 1 <0> -0.6252 25 H13 1.2640 8.3717 -6.0443 H 1 <0> 0.4409 26 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6952 27 N2 2.5562 3.5557 0.4682 N.4 1 <0> -0.6280 28 H14 2.5863 4.5814 0.4342 H 1 <0> 0.4180 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 24 1 15 7 8 2 16 7 23 1 17 9 10 1 18 9 11 1 19 9 27 1 20 11 12 2 21 11 26 1 22 19 24 1 23 20 24 1 24 21 27 1 25 22 27 1 26 24 25 1 27 27 28 1 @MOLECULE ZINC40165425 101 100 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -11.9584 -12.4642 1.5321 C.3 1 <0> -0.1543 2 C2 -10.4616 -12.1943 1.3654 C.3 1 <0> -0.1261 3 C3 -9.7065 -12.7421 2.5781 C.3 1 <0> -0.1213 4 C4 -8.2097 -12.4722 2.4114 C.3 1 <0> -0.1212 5 C5 -7.4546 -13.0200 3.6241 C.3 1 <0> -0.1207 6 C6 -5.9578 -12.7501 3.4574 C.3 1 <0> -0.1206 7 C7 -5.2027 -13.2978 4.6701 C.3 1 <0> -0.1205 8 C8 -3.7059 -13.0279 4.5034 C.3 1 <0> -0.1206 9 C9 -2.9508 -13.5757 5.7161 C.3 1 <0> -0.1205 10 C10 -1.4540 -13.3058 5.5494 C.3 1 <0> -0.1206 11 C11 -0.6988 -13.8536 6.7621 C.3 1 <0> -0.1203 12 C12 0.7979 -13.5837 6.5954 C.3 1 <0> -0.1201 13 C13 1.5531 -14.1314 7.8081 C.3 1 <0> -0.1198 14 C14 3.0498 -13.8615 7.6414 C.3 1 <0> -0.1152 15 C15 3.8050 -14.4093 8.8541 C.3 1 <0> -0.1527 16 C16 5.3017 -14.1394 8.6874 C.3 1 <0> 0.1074 17 H1 5.6425 -14.5550 7.7391 H 1 <0> 0.1112 18 C17 6.0693 -14.7953 9.8370 C.3 1 <0> 0.1167 19 H2 5.7029 -14.4065 10.7871 H 1 <0> 0.0999 20 C18 7.5605 -14.4820 9.6988 C.3 1 <0> 0.0682 21 O1 8.0178 -14.9003 8.4112 O.3 1 <0> -0.5690 22 N1 5.8690 -16.2459 9.7930 N.am 1 <0> -0.7176 23 C19 5.9950 -16.9779 10.9176 C.2 1 <0> 0.5139 24 O2 6.2742 -16.4358 11.9660 O.2 1 <0> -0.5407 25 C20 5.7889 -18.4701 10.8724 C.3 1 <0> -0.1408 26 C21 5.9887 -19.0552 12.2719 C.3 1 <0> -0.1043 27 C22 5.7795 -20.5701 12.2260 C.3 1 <0> -0.1202 28 C23 5.9793 -21.1552 13.6255 C.3 1 <0> -0.1204 29 C24 5.7701 -22.6701 13.5796 C.3 1 <0> -0.1200 30 C25 5.9699 -23.2552 14.9791 C.3 1 <0> -0.1210 31 C26 5.7607 -24.7701 14.9332 C.3 1 <0> -0.1203 32 C27 5.9605 -25.3552 16.3327 C.3 1 <0> -0.1208 33 C28 5.7513 -26.8701 16.2868 C.3 1 <0> -0.1205 34 C29 5.9511 -27.4552 17.6864 C.3 1 <0> -0.1213 35 C30 5.7419 -28.9701 17.6405 C.3 1 <0> -0.1212 36 C31 5.9417 -29.5552 19.0400 C.3 1 <0> -0.1262 37 C32 5.7325 -31.0701 18.9941 C.3 1 <0> -0.1543 38 O3 5.5360 -12.7298 8.7013 O.3 1 <0> -0.5482 39 H3 -12.3177 -11.9728 2.4362 H 1 <0> 0.0533 40 H4 -12.4963 -12.0740 0.6681 H 1 <0> 0.0535 41 H5 -12.1274 -13.5382 1.6106 H 1 <0> 0.0533 42 H6 -10.1023 -12.6857 0.4613 H 1 <0> 0.0602 43 H7 -10.2926 -11.1204 1.2869 H 1 <0> 0.0603 44 H8 -10.0658 -12.2507 3.4822 H 1 <0> 0.0605 45 H9 -9.8755 -13.8160 2.6566 H 1 <0> 0.0605 46 H10 -7.8504 -12.9636 1.5073 H 1 <0> 0.0605 47 H11 -8.0407 -11.3982 2.3329 H 1 <0> 0.0605 48 H12 -7.8139 -12.5285 4.5282 H 1 <0> 0.0604 49 H13 -7.6236 -14.0939 3.7026 H 1 <0> 0.0604 50 H14 -5.5985 -13.2415 2.5533 H 1 <0> 0.0604 51 H15 -5.7888 -11.6761 3.3789 H 1 <0> 0.0604 52 H16 -5.5620 -12.8064 5.5742 H 1 <0> 0.0603 53 H17 -5.3717 -14.3718 4.7486 H 1 <0> 0.0602 54 H18 -3.3466 -13.5193 3.5993 H 1 <0> 0.0604 55 H19 -3.5369 -11.9540 4.4249 H 1 <0> 0.0604 56 H20 -3.3101 -13.0843 6.6202 H 1 <0> 0.0602 57 H21 -3.1197 -14.6497 5.7946 H 1 <0> 0.0601 58 H22 -1.0947 -13.7972 4.6453 H 1 <0> 0.0604 59 H23 -1.2850 -12.2318 5.4709 H 1 <0> 0.0605 60 H24 -1.0582 -13.3621 7.6662 H 1 <0> 0.0600 61 H25 -0.8678 -14.9275 6.8406 H 1 <0> 0.0599 62 H26 1.1572 -14.0751 5.6913 H 1 <0> 0.0608 63 H27 0.9669 -12.5097 6.5169 H 1 <0> 0.0612 64 H28 1.1937 -13.6400 8.7122 H 1 <0> 0.0597 65 H29 1.3841 -15.2054 7.8866 H 1 <0> 0.0593 66 H30 3.4091 -14.3529 6.7373 H 1 <0> 0.0616 67 H31 3.2188 -12.7876 7.5629 H 1 <0> 0.0690 68 H32 3.4456 -13.9179 9.7582 H 1 <0> 0.0658 69 H33 3.6360 -15.4833 8.9326 H 1 <0> 0.0721 70 H34 7.7181 -13.4091 9.8094 H 1 <0> 0.0596 71 H35 8.1164 -15.0125 10.4718 H 1 <0> 0.0494 72 H36 8.9570 -14.7322 8.2536 H 1 <0> 0.3810 73 H37 5.6457 -16.6795 8.9545 H 1 <0> 0.4037 74 H38 4.7774 -18.6869 10.5289 H 1 <0> 0.0935 75 H39 6.5090 -18.9157 10.1861 H 1 <0> 0.0941 76 H40 7.0002 -18.8383 12.6153 H 1 <0> 0.0690 77 H41 5.2686 -18.6096 12.9582 H 1 <0> 0.0692 78 H42 4.7680 -20.7870 11.8825 H 1 <0> 0.0620 79 H43 6.4996 -21.0157 11.5397 H 1 <0> 0.0620 80 H44 6.9908 -20.9383 13.9690 H 1 <0> 0.0619 81 H45 5.2592 -20.7096 14.3118 H 1 <0> 0.0619 82 H46 4.7586 -22.8870 13.2362 H 1 <0> 0.0605 83 H47 6.4902 -23.1157 12.8933 H 1 <0> 0.0605 84 H48 6.9814 -23.0383 15.3226 H 1 <0> 0.0606 85 H49 5.2498 -22.8096 15.6654 H 1 <0> 0.0606 86 H50 4.7492 -24.9870 14.5898 H 1 <0> 0.0602 87 H51 6.4808 -25.2157 14.2469 H 1 <0> 0.0603 88 H52 6.9720 -25.1383 16.6762 H 1 <0> 0.0604 89 H53 5.2404 -24.9096 17.0191 H 1 <0> 0.0604 90 H54 4.7398 -27.0870 15.9434 H 1 <0> 0.0603 91 H55 6.4714 -27.3157 15.6005 H 1 <0> 0.0603 92 H56 6.9626 -27.2383 18.0298 H 1 <0> 0.0605 93 H57 5.2310 -27.0096 18.3727 H 1 <0> 0.0605 94 H58 4.7304 -29.1870 17.2970 H 1 <0> 0.0605 95 H59 6.4620 -29.4157 16.9542 H 1 <0> 0.0605 96 H60 6.9532 -29.3384 19.3834 H 1 <0> 0.0603 97 H61 5.2216 -29.1096 19.7263 H 1 <0> 0.0603 98 H62 5.8749 -31.4870 19.9911 H 1 <0> 0.0534 99 H63 4.7210 -31.2870 18.6506 H 1 <0> 0.0533 100 H64 6.4526 -31.5157 18.3078 H 1 <0> 0.0533 101 H65 5.2470 -12.2910 9.5131 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 48 1 16 5 49 1 17 6 7 1 18 6 50 1 19 6 51 1 20 7 8 1 21 7 52 1 22 7 53 1 23 8 9 1 24 8 54 1 25 8 55 1 26 9 10 1 27 9 56 1 28 9 57 1 29 10 11 1 30 10 58 1 31 10 59 1 32 11 12 1 33 11 60 1 34 11 61 1 35 12 13 1 36 12 62 1 37 12 63 1 38 13 14 1 39 13 64 1 40 13 65 1 41 14 15 1 42 14 66 1 43 14 67 1 44 15 16 1 45 15 68 1 46 15 69 1 47 16 17 1 48 16 18 1 49 16 38 1 50 18 19 1 51 18 20 1 52 18 22 1 53 20 21 1 54 20 70 1 55 20 71 1 56 21 72 1 57 22 23 am 58 22 73 1 59 23 24 2 60 23 25 1 61 25 26 1 62 25 74 1 63 25 75 1 64 26 27 1 65 26 76 1 66 26 77 1 67 27 28 1 68 27 78 1 69 27 79 1 70 28 29 1 71 28 80 1 72 28 81 1 73 29 30 1 74 29 82 1 75 29 83 1 76 30 31 1 77 30 84 1 78 30 85 1 79 31 32 1 80 31 86 1 81 31 87 1 82 32 33 1 83 32 88 1 84 32 89 1 85 33 34 1 86 33 90 1 87 33 91 1 88 34 35 1 89 34 92 1 90 34 93 1 91 35 36 1 92 35 94 1 93 35 95 1 94 36 37 1 95 36 96 1 96 36 97 1 97 37 98 1 98 37 99 1 99 37 100 1 100 38 101 1 @MOLECULE ZINC00897443 14 13 0 0 0 SMALL USER_CHARGES (E)-2-methylbut-2-enoic acid @ATOM 1 C1 -1.3312 2.0623 0.0196 C.3 1 <0> -0.1137 2 C2 -0.0160 1.3266 0.0093 C.2 1 <0> -0.1628 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1555 4 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1022 5 C5 1.2845 -0.7214 -0.0141 C.2 1 <0> 0.4823 6 O1 2.3286 -0.0995 -0.0207 O.co2 1 <0> -0.6398 7 H1 -1.9033 1.7961 -0.8692 H 1 <0> 0.0576 8 H2 -1.8949 1.7864 0.9108 H 1 <0> 0.0590 9 H3 -1.1465 3.1365 0.0245 H 1 <0> 0.0520 10 H4 0.9119 1.8793 0.0034 H 1 <0> 0.1137 11 H5 -1.6146 -0.9557 -1.0154 H 1 <0> 0.0567 12 H6 -1.1445 -1.7285 0.5176 H 1 <0> 0.0687 13 H7 -2.0553 -0.1993 0.5345 H 1 <0> 0.0475 14 O2 1.3028 -2.0693 -0.0215 O.co2 1 <0> -0.7635 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 5 1 9 4 11 1 10 4 12 1 11 4 13 1 12 5 6 2 13 5 14 1 @MOLECULE ZINC40165427 113 112 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7123 0.3003 -1.3123 C.3 1 <0> -0.1543 2 C2 1.5974 -1.2231 -1.2292 C.3 1 <0> -0.1261 3 C3 0.1210 -1.6208 -1.1727 C.3 1 <0> -0.1213 4 C4 0.0061 -3.1442 -1.0896 C.3 1 <0> -0.1212 5 C5 -1.4702 -3.5420 -1.0332 C.3 1 <0> -0.1206 6 C6 -1.5851 -5.0654 -0.9501 C.3 1 <0> -0.1206 7 C7 -3.0614 -5.4631 -0.8936 C.3 1 <0> -0.1205 8 C8 -3.1764 -6.9866 -0.8105 C.3 1 <0> -0.1207 9 C9 -4.6527 -7.3843 -0.7541 C.3 1 <0> -0.1204 10 C10 -4.7676 -8.9077 -0.6710 C.3 1 <0> -0.1208 11 C11 -6.2439 -9.3055 -0.6145 C.3 1 <0> -0.1203 12 C12 -6.3589 -10.8289 -0.5314 C.3 1 <0> -0.1210 13 C13 -7.8352 -11.2266 -0.4750 C.3 1 <0> -0.1199 14 C14 -7.9501 -12.7500 -0.3919 C.3 1 <0> -0.1204 15 C15 -9.4264 -13.1478 -0.3354 C.3 1 <0> -0.1202 16 C16 -9.5414 -14.6712 -0.2524 C.3 1 <0> -0.1043 17 C17 -11.0177 -15.0690 -0.1959 C.3 1 <0> -0.1409 18 C18 -11.1309 -16.5695 -0.1141 C.2 1 <0> 0.5140 19 O1 -10.1294 -17.2534 -0.1021 O.2 1 <0> -0.5407 20 N1 -12.3450 -17.1514 -0.0542 N.am 1 <0> -0.7174 21 C19 -12.4551 -18.6101 0.0254 C.3 1 <0> 0.1161 22 H1 -11.6573 -19.0671 -0.5601 H 1 <0> 0.1003 23 C20 -12.3336 -19.0518 1.4852 C.3 1 <0> 0.0676 24 O2 -13.4374 -18.5365 2.2322 O.3 1 <0> -0.5687 25 C21 -13.8113 -19.0502 -0.5295 C.3 1 <0> 0.1073 26 H2 -14.6089 -18.5657 0.0337 H 1 <0> 0.1110 27 C22 -13.9130 -18.6520 -2.0032 C.3 1 <0> -0.1517 28 C23 -15.3137 -18.9793 -2.5245 C.3 1 <0> -0.1148 29 C24 -15.4154 -18.5810 -3.9982 C.3 1 <0> -0.1198 30 C25 -16.8161 -18.9084 -4.5195 C.3 1 <0> -0.1201 31 C26 -16.9178 -18.5101 -5.9933 C.3 1 <0> -0.1203 32 C27 -18.3185 -18.8374 -6.5145 C.3 1 <0> -0.1206 33 C28 -18.4202 -18.4392 -7.9883 C.3 1 <0> -0.1205 34 C29 -19.8209 -18.7665 -8.5096 C.3 1 <0> -0.1206 35 C30 -19.9226 -18.3682 -9.9833 C.3 1 <0> -0.1205 36 C31 -21.3234 -18.6955 -10.5046 C.3 1 <0> -0.1206 37 C32 -21.4250 -18.2973 -11.9783 C.3 1 <0> -0.1206 38 C33 -22.8258 -18.6246 -12.4996 C.3 1 <0> -0.1212 39 C34 -22.9275 -18.2263 -13.9734 C.3 1 <0> -0.1213 40 C35 -24.3282 -18.5537 -14.4947 C.3 1 <0> -0.1261 41 C36 -24.4299 -18.1554 -15.9684 C.3 1 <0> -0.1543 42 O3 -13.9374 -20.4686 -0.4095 O.3 1 <0> -0.5481 43 H3 2.7640 0.5837 -1.3525 H 1 <0> 0.0534 44 H4 1.2060 0.6545 -2.2103 H 1 <0> 0.0533 45 H5 1.2487 0.7482 -0.4333 H 1 <0> 0.0533 46 H6 2.0609 -1.6709 -2.1082 H 1 <0> 0.0603 47 H7 2.1037 -1.5772 -0.3312 H 1 <0> 0.0603 48 H8 -0.3425 -1.1730 -0.2937 H 1 <0> 0.0605 49 H9 -0.3853 -1.2667 -2.0707 H 1 <0> 0.0605 50 H10 0.4697 -3.5920 -1.9687 H 1 <0> 0.0605 51 H11 0.5124 -3.4984 -0.1917 H 1 <0> 0.0605 52 H12 -1.9338 -3.0942 -0.1542 H 1 <0> 0.0604 53 H13 -1.9765 -3.1879 -1.9312 H 1 <0> 0.0604 54 H14 -1.1216 -5.5132 -1.8291 H 1 <0> 0.0604 55 H15 -1.0788 -5.4195 -0.0521 H 1 <0> 0.0604 56 H16 -3.5250 -5.0153 -0.0146 H 1 <0> 0.0603 57 H17 -3.5677 -5.1090 -1.7916 H 1 <0> 0.0603 58 H18 -2.7128 -7.4344 -1.6896 H 1 <0> 0.0603 59 H19 -2.6701 -7.3407 0.0874 H 1 <0> 0.0603 60 H20 -5.1163 -6.9365 0.1249 H 1 <0> 0.0602 61 H21 -5.1590 -7.0302 -1.6521 H 1 <0> 0.0602 62 H22 -4.3040 -9.3555 -1.5500 H 1 <0> 0.0604 63 H23 -4.2613 -9.2618 0.2270 H 1 <0> 0.0603 64 H24 -6.7075 -8.8577 0.2645 H 1 <0> 0.0602 65 H25 -6.7502 -8.9513 -1.5125 H 1 <0> 0.0602 66 H26 -5.8953 -11.2767 -1.4105 H 1 <0> 0.0606 67 H27 -5.8526 -11.1830 0.3665 H 1 <0> 0.0606 68 H28 -8.2988 -10.7788 0.4040 H 1 <0> 0.0605 69 H29 -8.3415 -10.8725 -1.3730 H 1 <0> 0.0605 70 H30 -7.4865 -13.1979 -1.2709 H 1 <0> 0.0619 71 H31 -7.4438 -13.1042 0.5061 H 1 <0> 0.0618 72 H32 -9.8900 -12.7000 0.5436 H 1 <0> 0.0620 73 H33 -9.9327 -12.7937 -1.2334 H 1 <0> 0.0620 74 H34 -9.0778 -15.1190 -1.1314 H 1 <0> 0.0693 75 H35 -9.0351 -15.0253 0.6456 H 1 <0> 0.0689 76 H36 -11.4812 -14.6211 0.6831 H 1 <0> 0.0941 77 H37 -11.5240 -14.7148 -1.0939 H 1 <0> 0.0936 78 H38 -13.1460 -16.6044 -0.0638 H 1 <0> 0.4039 79 H39 -12.3366 -20.1406 1.5367 H 1 <0> 0.0593 80 H40 -11.4020 -18.6709 1.9037 H 1 <0> 0.0499 81 H41 -13.4255 -18.7778 3.1686 H 1 <0> 0.3812 82 H42 -13.7285 -17.5825 -2.1041 H 1 <0> 0.0715 83 H43 -13.1720 -19.2046 -2.5809 H 1 <0> 0.0654 84 H44 -15.4982 -20.0488 -2.4236 H 1 <0> 0.0691 85 H45 -16.0547 -18.4267 -1.9468 H 1 <0> 0.0612 86 H46 -15.2309 -17.5115 -4.0991 H 1 <0> 0.0591 87 H47 -14.6744 -19.1336 -4.5759 H 1 <0> 0.0596 88 H48 -17.0006 -19.9779 -4.4186 H 1 <0> 0.0612 89 H49 -17.5571 -18.3558 -3.9419 H 1 <0> 0.0607 90 H50 -16.7333 -17.4406 -6.0942 H 1 <0> 0.0599 91 H51 -16.1768 -19.0627 -6.5709 H 1 <0> 0.0600 92 H52 -18.5030 -19.9069 -6.4136 H 1 <0> 0.0605 93 H53 -19.0595 -18.2848 -5.9369 H 1 <0> 0.0604 94 H54 -18.2357 -17.3696 -8.0892 H 1 <0> 0.0601 95 H55 -17.6792 -18.9918 -8.5660 H 1 <0> 0.0602 96 H56 -20.0054 -19.8360 -8.4087 H 1 <0> 0.0604 97 H57 -20.5619 -18.2139 -7.9319 H 1 <0> 0.0604 98 H58 -19.7381 -17.2987 -10.0842 H 1 <0> 0.0602 99 H59 -19.1817 -18.9208 -10.5610 H 1 <0> 0.0603 100 H60 -21.5078 -19.7651 -10.4037 H 1 <0> 0.0604 101 H61 -22.0643 -18.1429 -9.9269 H 1 <0> 0.0604 102 H62 -21.2406 -17.2278 -12.0792 H 1 <0> 0.0603 103 H63 -20.6841 -18.8499 -12.5560 H 1 <0> 0.0604 104 H64 -23.0103 -19.6941 -12.3987 H 1 <0> 0.0605 105 H65 -23.5667 -18.0720 -11.9220 H 1 <0> 0.0605 106 H66 -22.7430 -17.1568 -14.0743 H 1 <0> 0.0605 107 H67 -22.1865 -18.7789 -14.5510 H 1 <0> 0.0605 108 H68 -24.5127 -19.6232 -14.3937 H 1 <0> 0.0603 109 H69 -25.0691 -18.0011 -13.9170 H 1 <0> 0.0602 110 H70 -25.4278 -18.3886 -16.3398 H 1 <0> 0.0535 111 H71 -24.2454 -17.0859 -16.0693 H 1 <0> 0.0533 112 H72 -23.6889 -18.7080 -16.5461 H 1 <0> 0.0533 113 H73 -13.2182 -20.9639 -0.8249 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 2 46 1 7 2 47 1 8 3 4 1 9 3 48 1 10 3 49 1 11 4 5 1 12 4 50 1 13 4 51 1 14 5 6 1 15 5 52 1 16 5 53 1 17 6 7 1 18 6 54 1 19 6 55 1 20 7 8 1 21 7 56 1 22 7 57 1 23 8 9 1 24 8 58 1 25 8 59 1 26 9 10 1 27 9 60 1 28 9 61 1 29 10 11 1 30 10 62 1 31 10 63 1 32 11 12 1 33 11 64 1 34 11 65 1 35 12 13 1 36 12 66 1 37 12 67 1 38 13 14 1 39 13 68 1 40 13 69 1 41 14 15 1 42 14 70 1 43 14 71 1 44 15 16 1 45 15 72 1 46 15 73 1 47 16 17 1 48 16 74 1 49 16 75 1 50 17 18 1 51 17 76 1 52 17 77 1 53 18 19 2 54 18 20 am 55 20 21 1 56 20 78 1 57 21 22 1 58 21 23 1 59 21 25 1 60 23 24 1 61 23 79 1 62 23 80 1 63 24 81 1 64 25 26 1 65 25 27 1 66 25 42 1 67 27 28 1 68 27 82 1 69 27 83 1 70 28 29 1 71 28 84 1 72 28 85 1 73 29 30 1 74 29 86 1 75 29 87 1 76 30 31 1 77 30 88 1 78 30 89 1 79 31 32 1 80 31 90 1 81 31 91 1 82 32 33 1 83 32 92 1 84 32 93 1 85 33 34 1 86 33 94 1 87 33 95 1 88 34 35 1 89 34 96 1 90 34 97 1 91 35 36 1 92 35 98 1 93 35 99 1 94 36 37 1 95 36 100 1 96 36 101 1 97 37 38 1 98 37 102 1 99 37 103 1 100 38 39 1 101 38 104 1 102 38 105 1 103 39 40 1 104 39 106 1 105 39 107 1 106 40 41 1 107 40 108 1 108 40 109 1 109 41 110 1 110 41 111 1 111 41 112 1 112 42 113 1 @MOLECULE ZINC40165430 119 118 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8889 0.1621 -1.4494 C.3 1 <0> -0.1543 2 C2 1.7740 -1.3613 -1.3663 C.3 1 <0> -0.1261 3 C3 0.2977 -1.7591 -1.3098 C.3 1 <0> -0.1213 4 C4 0.1827 -3.2825 -1.2267 C.3 1 <0> -0.1212 5 C5 -1.2936 -3.6802 -1.1703 C.3 1 <0> -0.1206 6 C6 -1.4085 -5.2036 -1.0872 C.3 1 <0> -0.1206 7 C7 -2.8848 -5.6014 -1.0307 C.3 1 <0> -0.1205 8 C8 -2.9998 -7.1248 -0.9476 C.3 1 <0> -0.1206 9 C9 -4.4761 -7.5226 -0.8912 C.3 1 <0> -0.1205 10 C10 -4.5910 -9.0460 -0.8081 C.3 1 <0> -0.1206 11 C11 -6.0673 -9.4437 -0.7516 C.3 1 <0> -0.1204 12 C12 -6.1823 -10.9671 -0.6686 C.3 1 <0> -0.1208 13 C13 -7.6586 -11.3649 -0.6121 C.3 1 <0> -0.1203 14 C14 -7.7735 -12.8883 -0.5290 C.3 1 <0> -0.1210 15 C15 -9.2498 -13.2860 -0.4725 C.3 1 <0> -0.1200 16 C16 -9.3647 -14.8095 -0.3895 C.3 1 <0> -0.1204 17 C17 -10.8411 -15.2072 -0.3330 C.3 1 <0> -0.1202 18 C18 -10.9560 -16.7306 -0.2499 C.3 1 <0> -0.1043 19 C19 -12.4323 -17.1284 -0.1934 C.3 1 <0> -0.1408 20 C20 -12.5455 -18.6289 -0.1116 C.2 1 <0> 0.5140 21 O1 -11.5440 -19.3128 -0.0996 O.2 1 <0> -0.5406 22 N1 -13.7597 -19.2108 -0.0517 N.am 1 <0> -0.7175 23 C21 -13.8697 -20.6695 0.0278 C.3 1 <0> 0.1161 24 H1 -13.0720 -21.1265 -0.5577 H 1 <0> 0.1003 25 C22 -13.7482 -21.1113 1.4876 C.3 1 <0> 0.0676 26 O2 -14.8520 -20.5959 2.2347 O.3 1 <0> -0.5687 27 C23 -15.2259 -21.1097 -0.5270 C.3 1 <0> 0.1073 28 H2 -16.0235 -20.6251 0.0362 H 1 <0> 0.1110 29 C24 -15.3276 -20.7114 -2.0008 C.3 1 <0> -0.1517 30 C25 -16.7284 -21.0387 -2.5220 C.3 1 <0> -0.1148 31 C26 -16.8300 -20.6405 -3.9958 C.3 1 <0> -0.1198 32 C27 -18.2308 -20.9678 -4.5171 C.3 1 <0> -0.1201 33 C28 -18.3324 -20.5695 -5.9908 C.3 1 <0> -0.1203 34 C29 -19.7332 -20.8968 -6.5121 C.3 1 <0> -0.1206 35 C30 -19.8349 -20.4986 -7.9858 C.3 1 <0> -0.1204 36 C31 -21.2356 -20.8259 -8.5071 C.3 1 <0> -0.1206 37 C32 -21.3373 -20.4276 -9.9809 C.3 1 <0> -0.1205 38 C33 -22.7380 -20.7550 -10.5021 C.3 1 <0> -0.1206 39 C34 -22.8397 -20.3567 -11.9759 C.3 1 <0> -0.1207 40 C35 -24.2404 -20.6840 -12.4972 C.3 1 <0> -0.1212 41 C36 -24.3421 -20.2858 -13.9709 C.3 1 <0> -0.1213 42 C37 -25.7428 -20.6131 -14.4922 C.3 1 <0> -0.1261 43 C38 -25.8445 -20.2148 -15.9660 C.3 1 <0> -0.1543 44 O3 -15.3521 -22.5280 -0.4071 O.3 1 <0> -0.5481 45 H3 2.9407 0.4455 -1.4896 H 1 <0> 0.0535 46 H4 1.3826 0.5162 -2.3474 H 1 <0> 0.0533 47 H5 1.4253 0.6099 -0.5704 H 1 <0> 0.0533 48 H6 2.2375 -1.8091 -2.2453 H 1 <0> 0.0602 49 H7 2.2803 -1.7154 -0.4683 H 1 <0> 0.0602 50 H8 -0.1659 -1.3113 -0.4308 H 1 <0> 0.0605 51 H9 -0.2086 -1.4049 -2.2078 H 1 <0> 0.0605 52 H10 0.6463 -3.7303 -2.1058 H 1 <0> 0.0605 53 H11 0.6890 -3.6366 -0.3288 H 1 <0> 0.0605 54 H12 -1.7572 -3.2324 -0.2913 H 1 <0> 0.0604 55 H13 -1.7999 -3.3261 -2.0683 H 1 <0> 0.0604 56 H14 -0.9449 -5.6515 -1.9662 H 1 <0> 0.0604 57 H15 -0.9022 -5.5578 -0.1892 H 1 <0> 0.0604 58 H16 -3.3484 -5.1536 -0.1517 H 1 <0> 0.0603 59 H17 -3.3911 -5.2473 -1.9287 H 1 <0> 0.0603 60 H18 -2.5362 -7.5726 -1.8267 H 1 <0> 0.0603 61 H19 -2.4935 -7.4789 -0.0497 H 1 <0> 0.0603 62 H20 -4.9397 -7.0747 -0.0122 H 1 <0> 0.0602 63 H21 -4.9824 -7.1684 -1.7892 H 1 <0> 0.0602 64 H22 -4.1274 -9.4938 -1.6871 H 1 <0> 0.0603 65 H23 -4.0847 -9.4001 0.0899 H 1 <0> 0.0603 66 H24 -6.5309 -8.9959 0.1274 H 1 <0> 0.0602 67 H25 -6.5736 -9.0896 -1.6496 H 1 <0> 0.0602 68 H26 -5.7187 -11.4150 -1.5476 H 1 <0> 0.0603 69 H27 -5.6760 -11.3213 0.2294 H 1 <0> 0.0603 70 H28 -8.1221 -10.9171 0.2669 H 1 <0> 0.0602 71 H29 -8.1649 -11.0108 -1.5101 H 1 <0> 0.0602 72 H30 -7.3099 -13.3361 -1.4080 H 1 <0> 0.0606 73 H31 -7.2672 -13.2424 0.3690 H 1 <0> 0.0606 74 H32 -9.7134 -12.8382 0.4065 H 1 <0> 0.0605 75 H33 -9.7561 -12.9319 -1.3705 H 1 <0> 0.0605 76 H34 -8.9012 -15.2573 -1.2685 H 1 <0> 0.0619 77 H35 -8.8584 -15.1636 0.5085 H 1 <0> 0.0618 78 H36 -11.3046 -14.7594 0.5460 H 1 <0> 0.0620 79 H37 -11.3474 -14.8531 -1.2310 H 1 <0> 0.0620 80 H38 -10.4924 -17.1784 -1.1289 H 1 <0> 0.0693 81 H39 -10.4497 -17.0848 0.6481 H 1 <0> 0.0690 82 H40 -12.8959 -16.6806 0.6856 H 1 <0> 0.0941 83 H41 -12.9386 -16.7742 -1.0914 H 1 <0> 0.0936 84 H42 -14.5607 -18.6638 -0.0613 H 1 <0> 0.4039 85 H43 -13.7513 -22.2000 1.5392 H 1 <0> 0.0593 86 H44 -12.8167 -20.7303 1.9062 H 1 <0> 0.0499 87 H45 -14.8401 -20.8372 3.1710 H 1 <0> 0.3812 88 H46 -15.1431 -19.6419 -2.1017 H 1 <0> 0.0715 89 H47 -14.5867 -21.2640 -2.5784 H 1 <0> 0.0654 90 H48 -16.9128 -22.1082 -2.4211 H 1 <0> 0.0691 91 H49 -17.4693 -20.4861 -1.9444 H 1 <0> 0.0613 92 H50 -16.6456 -19.5709 -4.0967 H 1 <0> 0.0591 93 H51 -16.0891 -21.1931 -4.5734 H 1 <0> 0.0596 94 H52 -18.4153 -22.0373 -4.4162 H 1 <0> 0.0612 95 H53 -18.9717 -20.4152 -3.9394 H 1 <0> 0.0607 96 H54 -18.1480 -19.5000 -6.0917 H 1 <0> 0.0599 97 H55 -17.5915 -21.1221 -6.5685 H 1 <0> 0.0600 98 H56 -19.9177 -21.9664 -6.4112 H 1 <0> 0.0605 99 H57 -20.4741 -20.3442 -5.9344 H 1 <0> 0.0604 100 H58 -19.6504 -19.4290 -8.0867 H 1 <0> 0.0601 101 H59 -19.0939 -21.0512 -8.5635 H 1 <0> 0.0602 102 H60 -21.4201 -21.8954 -8.4062 H 1 <0> 0.0604 103 H61 -21.9766 -20.2733 -7.9295 H 1 <0> 0.0604 104 H62 -21.1528 -19.3581 -10.0818 H 1 <0> 0.0602 105 H63 -20.5963 -20.9802 -10.5585 H 1 <0> 0.0603 106 H64 -22.9225 -21.8245 -10.4012 H 1 <0> 0.0604 107 H65 -23.4790 -20.2024 -9.9245 H 1 <0> 0.0604 108 H66 -22.6552 -19.2872 -12.0768 H 1 <0> 0.0603 109 H67 -22.0987 -20.9093 -12.5536 H 1 <0> 0.0604 110 H68 -24.4249 -21.7535 -12.3963 H 1 <0> 0.0605 111 H69 -24.9814 -20.1314 -11.9195 H 1 <0> 0.0605 112 H70 -24.1576 -19.2162 -14.0718 H 1 <0> 0.0605 113 H71 -23.6011 -20.8384 -14.5486 H 1 <0> 0.0605 114 H72 -25.9273 -21.6826 -14.3913 H 1 <0> 0.0603 115 H73 -26.4838 -20.0605 -13.9145 H 1 <0> 0.0602 116 H74 -25.1035 -20.7674 -16.5436 H 1 <0> 0.0533 117 H75 -26.8424 -20.4480 -16.3373 H 1 <0> 0.0535 118 H76 -25.6600 -19.1453 -16.0669 H 1 <0> 0.0533 119 H77 -14.6329 -23.0233 -0.8224 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 2 48 1 7 2 49 1 8 3 4 1 9 3 50 1 10 3 51 1 11 4 5 1 12 4 52 1 13 4 53 1 14 5 6 1 15 5 54 1 16 5 55 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 1 21 7 58 1 22 7 59 1 23 8 9 1 24 8 60 1 25 8 61 1 26 9 10 1 27 9 62 1 28 9 63 1 29 10 11 1 30 10 64 1 31 10 65 1 32 11 12 1 33 11 66 1 34 11 67 1 35 12 13 1 36 12 68 1 37 12 69 1 38 13 14 1 39 13 70 1 40 13 71 1 41 14 15 1 42 14 72 1 43 14 73 1 44 15 16 1 45 15 74 1 46 15 75 1 47 16 17 1 48 16 76 1 49 16 77 1 50 17 18 1 51 17 78 1 52 17 79 1 53 18 19 1 54 18 80 1 55 18 81 1 56 19 20 1 57 19 82 1 58 19 83 1 59 20 21 2 60 20 22 am 61 22 23 1 62 22 84 1 63 23 24 1 64 23 25 1 65 23 27 1 66 25 26 1 67 25 85 1 68 25 86 1 69 26 87 1 70 27 28 1 71 27 29 1 72 27 44 1 73 29 30 1 74 29 88 1 75 29 89 1 76 30 31 1 77 30 90 1 78 30 91 1 79 31 32 1 80 31 92 1 81 31 93 1 82 32 33 1 83 32 94 1 84 32 95 1 85 33 34 1 86 33 96 1 87 33 97 1 88 34 35 1 89 34 98 1 90 34 99 1 91 35 36 1 92 35 100 1 93 35 101 1 94 36 37 1 95 36 102 1 96 36 103 1 97 37 38 1 98 37 104 1 99 37 105 1 100 38 39 1 101 38 106 1 102 38 107 1 103 39 40 1 104 39 108 1 105 39 109 1 106 40 41 1 107 40 110 1 108 40 111 1 109 41 42 1 110 41 112 1 111 41 113 1 112 42 43 1 113 42 114 1 114 42 115 1 115 43 116 1 116 43 117 1 117 43 118 1 118 44 119 1 @MOLECULE ZINC40164466 123 122 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0134 -0.2301 -0.8310 C.3 1 <0> -0.1543 2 C2 -2.8200 -1.7466 -0.7697 C.3 1 <0> -0.1261 3 C3 -1.9986 -2.1063 0.4699 C.3 1 <0> -0.1213 4 C4 -1.8053 -3.6228 0.5311 C.3 1 <0> -0.1212 5 C5 -0.9839 -3.9826 1.7708 C.3 1 <0> -0.1207 6 C6 -0.7905 -5.4991 1.8320 C.3 1 <0> -0.1206 7 C7 0.0309 -5.8589 3.0717 C.3 1 <0> -0.1206 8 C8 0.2243 -7.3754 3.1329 C.3 1 <0> -0.1206 9 C9 1.0457 -7.7351 4.3726 C.3 1 <0> -0.1205 10 C10 1.2390 -9.2516 4.4338 C.3 1 <0> -0.1206 11 C11 2.0604 -9.6114 5.6734 C.3 1 <0> -0.1205 12 C12 2.2538 -11.1279 5.7346 C.3 1 <0> -0.1207 13 C13 3.0752 -11.4877 6.9743 C.3 1 <0> -0.1204 14 C14 3.2686 -13.0042 7.0355 C.3 1 <0> -0.1207 15 C15 4.0899 -13.3639 8.2752 C.3 1 <0> -0.1203 16 C16 4.2833 -14.8804 8.3364 C.3 1 <0> -0.1210 17 C17 5.1047 -15.2402 9.5761 C.3 1 <0> -0.1199 18 C18 5.2981 -16.7567 9.6373 C.3 1 <0> -0.1203 19 C19 6.1195 -17.1165 10.8769 C.3 1 <0> -0.1202 20 C20 6.3128 -18.6330 10.9382 C.3 1 <0> -0.1042 21 C21 7.1342 -18.9927 12.1778 C.3 1 <0> -0.1407 22 C22 7.3247 -20.4864 12.2381 C.2 1 <0> 0.5144 23 O1 6.8502 -21.1936 11.3746 O.2 1 <0> -0.5405 24 N1 8.0223 -21.0364 13.2516 N.am 1 <0> -0.7167 25 C23 8.2075 -22.4885 13.3103 C.3 1 <0> 0.1236 26 H1 7.3155 -22.9843 12.9274 H 1 <0> 0.1012 27 C24 9.4157 -22.8834 12.4586 C.3 1 <0> 0.0667 28 O2 10.6006 -22.3162 13.0210 O.3 1 <0> -0.5689 29 C25 8.4448 -22.9143 14.7605 C.3 1 <0> 0.1385 30 H2 9.3281 -22.4068 15.1483 H 1 <0> 0.1189 31 C26 7.2459 -22.5441 15.5953 C.2 1 <0> -0.2066 32 C27 6.6335 -23.4598 16.3042 C.2 1 <0> -0.1356 33 C28 5.4346 -23.0897 17.1390 C.3 1 <0> -0.0936 34 C29 4.2527 -23.9837 16.7585 C.3 1 <0> -0.1150 35 C30 3.0355 -23.6079 17.6060 C.3 1 <0> -0.1205 36 C31 1.8536 -24.5018 17.2256 C.3 1 <0> -0.1205 37 C32 0.6364 -24.1261 18.0731 C.3 1 <0> -0.1204 38 C33 -0.5455 -25.0200 17.6926 C.3 1 <0> -0.1206 39 C34 -1.7627 -24.6443 18.5401 C.3 1 <0> -0.1205 40 C35 -2.9447 -25.5382 18.1597 C.3 1 <0> -0.1206 41 C36 -4.1618 -25.1625 19.0072 C.3 1 <0> -0.1206 42 C37 -5.3438 -26.0564 18.6267 C.3 1 <0> -0.1212 43 C38 -6.5609 -25.6807 19.4742 C.3 1 <0> -0.1213 44 C39 -7.7429 -26.5746 19.0938 C.3 1 <0> -0.1261 45 C40 -8.9600 -26.1989 19.9413 C.3 1 <0> -0.1543 46 O3 8.6451 -24.3281 14.8152 O.3 1 <0> -0.5463 47 H3 -2.0405 0.2583 -0.8854 H 1 <0> 0.0533 48 H4 -3.5986 0.0262 -1.7141 H 1 <0> 0.0535 49 H5 -3.5389 0.1056 0.0631 H 1 <0> 0.0533 50 H6 -3.7929 -2.2350 -0.7153 H 1 <0> 0.0602 51 H7 -2.2945 -2.0822 -1.6638 H 1 <0> 0.0602 52 H8 -1.0257 -1.6179 0.4154 H 1 <0> 0.0605 53 H9 -2.5241 -1.7707 1.3640 H 1 <0> 0.0605 54 H10 -2.7782 -4.1113 0.5856 H 1 <0> 0.0605 55 H11 -1.2798 -3.9585 -0.3629 H 1 <0> 0.0605 56 H12 -0.0109 -3.4942 1.7163 H 1 <0> 0.0604 57 H13 -1.5094 -3.6470 2.6648 H 1 <0> 0.0604 58 H14 -1.7634 -5.9875 1.8865 H 1 <0> 0.0603 59 H15 -0.2650 -5.8348 0.9380 H 1 <0> 0.0604 60 H16 1.0038 -5.3704 3.0172 H 1 <0> 0.0603 61 H17 -0.4946 -5.5232 3.9657 H 1 <0> 0.0603 62 H18 -0.7487 -7.8638 3.1874 H 1 <0> 0.0603 63 H19 0.7498 -7.7110 2.2389 H 1 <0> 0.0603 64 H20 2.0186 -7.2467 4.3181 H 1 <0> 0.0603 65 H21 0.5202 -7.3995 5.2666 H 1 <0> 0.0603 66 H22 0.2661 -9.7401 4.4882 H 1 <0> 0.0603 67 H23 1.7645 -9.5873 3.5397 H 1 <0> 0.0603 68 H24 3.0333 -9.1230 5.6190 H 1 <0> 0.0602 69 H25 1.5349 -9.2758 6.5675 H 1 <0> 0.0602 70 H26 1.2809 -11.6163 5.7891 H 1 <0> 0.0603 71 H27 2.7793 -11.4635 4.8406 H 1 <0> 0.0603 72 H28 4.0481 -10.9992 6.9198 H 1 <0> 0.0602 73 H29 2.5497 -11.1520 7.8683 H 1 <0> 0.0602 74 H30 2.2956 -13.4926 7.0900 H 1 <0> 0.0603 75 H31 3.7941 -13.3398 6.1415 H 1 <0> 0.0604 76 H32 5.0629 -12.8755 8.2207 H 1 <0> 0.0602 77 H33 3.5644 -13.0283 9.1692 H 1 <0> 0.0602 78 H34 3.3104 -15.3689 8.3909 H 1 <0> 0.0606 79 H35 4.8088 -15.2161 7.4424 H 1 <0> 0.0606 80 H36 6.0776 -14.7518 9.5216 H 1 <0> 0.0605 81 H37 4.5792 -14.9045 10.4701 H 1 <0> 0.0604 82 H38 4.3252 -17.2451 9.6918 H 1 <0> 0.0618 83 H39 5.8236 -17.0923 8.7432 H 1 <0> 0.0619 84 H40 7.0924 -16.6280 10.8225 H 1 <0> 0.0621 85 H41 5.5940 -16.7808 11.7710 H 1 <0> 0.0619 86 H42 5.3399 -19.1214 10.9926 H 1 <0> 0.0692 87 H43 6.8383 -18.9686 10.0441 H 1 <0> 0.0690 88 H44 8.1072 -18.5043 12.1233 H 1 <0> 0.0942 89 H45 6.6087 -18.6571 13.0719 H 1 <0> 0.0934 90 H46 8.4019 -20.4709 13.9423 H 1 <0> 0.4041 91 H47 9.5068 -23.9694 12.4387 H 1 <0> 0.0596 92 H48 9.2815 -22.5113 11.4429 H 1 <0> 0.0514 93 H49 11.4077 -22.5258 12.5313 H 1 <0> 0.3818 94 H50 6.8916 -21.5240 15.6090 H 1 <0> 0.1146 95 H51 6.9878 -24.4800 16.2905 H 1 <0> 0.1182 96 H52 5.6700 -23.2280 18.1942 H 1 <0> 0.0733 97 H53 5.1742 -22.0468 16.9585 H 1 <0> 0.0644 98 H54 4.0174 -23.8453 15.7033 H 1 <0> 0.0614 99 H55 4.5131 -25.0266 16.9390 H 1 <0> 0.0634 100 H56 3.2708 -23.7462 18.6613 H 1 <0> 0.0617 101 H57 2.7751 -22.5649 17.4255 H 1 <0> 0.0605 102 H58 1.6183 -24.3635 16.1703 H 1 <0> 0.0606 103 H59 2.1140 -25.5448 17.4061 H 1 <0> 0.0610 104 H60 0.8717 -24.2644 19.1283 H 1 <0> 0.0606 105 H61 0.3760 -23.0831 17.8926 H 1 <0> 0.0602 106 H62 -0.7809 -24.8817 16.6374 H 1 <0> 0.0604 107 H63 -0.2851 -26.0630 17.8731 H 1 <0> 0.0605 108 H64 -1.5274 -24.7826 19.5954 H 1 <0> 0.0604 109 H65 -2.0231 -23.6013 18.3596 H 1 <0> 0.0602 110 H66 -3.1800 -25.3999 17.1044 H 1 <0> 0.0604 111 H67 -2.6842 -26.5812 18.3402 H 1 <0> 0.0604 112 H68 -3.9265 -25.3008 20.0624 H 1 <0> 0.0604 113 H69 -4.4222 -24.1195 18.8267 H 1 <0> 0.0603 114 H70 -5.5791 -25.9181 17.5715 H 1 <0> 0.0605 115 H71 -5.0834 -27.0994 18.8072 H 1 <0> 0.0605 116 H72 -6.3256 -25.8190 20.5295 H 1 <0> 0.0605 117 H73 -6.8213 -24.6377 19.2937 H 1 <0> 0.0605 118 H74 -7.9782 -26.4363 18.0385 H 1 <0> 0.0603 119 H75 -7.4825 -27.6176 19.2743 H 1 <0> 0.0603 120 H76 -8.7247 -26.3372 20.9965 H 1 <0> 0.0533 121 H77 -9.2204 -25.1559 19.7608 H 1 <0> 0.0533 122 H78 -9.8021 -26.8357 19.6702 H 1 <0> 0.0535 123 H79 7.9375 -24.8419 14.4025 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 47 1 3 1 48 1 4 1 49 1 5 2 3 1 6 2 50 1 7 2 51 1 8 3 4 1 9 3 52 1 10 3 53 1 11 4 5 1 12 4 54 1 13 4 55 1 14 5 6 1 15 5 56 1 16 5 57 1 17 6 7 1 18 6 58 1 19 6 59 1 20 7 8 1 21 7 60 1 22 7 61 1 23 8 9 1 24 8 62 1 25 8 63 1 26 9 10 1 27 9 64 1 28 9 65 1 29 10 11 1 30 10 66 1 31 10 67 1 32 11 12 1 33 11 68 1 34 11 69 1 35 12 13 1 36 12 70 1 37 12 71 1 38 13 14 1 39 13 72 1 40 13 73 1 41 14 15 1 42 14 74 1 43 14 75 1 44 15 16 1 45 15 76 1 46 15 77 1 47 16 17 1 48 16 78 1 49 16 79 1 50 17 18 1 51 17 80 1 52 17 81 1 53 18 19 1 54 18 82 1 55 18 83 1 56 19 20 1 57 19 84 1 58 19 85 1 59 20 21 1 60 20 86 1 61 20 87 1 62 21 22 1 63 21 88 1 64 21 89 1 65 22 23 2 66 22 24 am 67 24 25 1 68 24 90 1 69 25 26 1 70 25 27 1 71 25 29 1 72 27 28 1 73 27 91 1 74 27 92 1 75 28 93 1 76 29 30 1 77 29 31 1 78 29 46 1 79 31 32 2 80 31 94 1 81 32 33 1 82 32 95 1 83 33 34 1 84 33 96 1 85 33 97 1 86 34 35 1 87 34 98 1 88 34 99 1 89 35 36 1 90 35 100 1 91 35 101 1 92 36 37 1 93 36 102 1 94 36 103 1 95 37 38 1 96 37 104 1 97 37 105 1 98 38 39 1 99 38 106 1 100 38 107 1 101 39 40 1 102 39 108 1 103 39 109 1 104 40 41 1 105 40 110 1 106 40 111 1 107 41 42 1 108 41 112 1 109 41 113 1 110 42 43 1 111 42 114 1 112 42 115 1 113 43 44 1 114 43 116 1 115 43 117 1 116 44 45 1 117 44 118 1 118 44 119 1 119 45 120 1 120 45 121 1 121 45 122 1 122 46 123 1 @MOLECULE ZINC40165431 125 124 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0655 0.0238 -1.5865 C.3 1 <0> -0.1543 2 C2 1.9506 -1.4996 -1.5034 C.3 1 <0> -0.1261 3 C3 0.4743 -1.8973 -1.4469 C.3 1 <0> -0.1213 4 C4 0.3593 -3.4207 -1.3638 C.3 1 <0> -0.1212 5 C5 -1.1170 -3.8185 -1.3074 C.3 1 <0> -0.1207 6 C6 -1.2319 -5.3419 -1.2243 C.3 1 <0> -0.1206 7 C7 -2.7082 -5.7397 -1.1678 C.3 1 <0> -0.1205 8 C8 -2.8232 -7.2631 -1.0848 C.3 1 <0> -0.1206 9 C9 -4.2995 -7.6608 -1.0283 C.3 1 <0> -0.1205 10 C10 -4.4144 -9.1842 -0.9452 C.3 1 <0> -0.1206 11 C11 -5.8907 -9.5820 -0.8887 C.3 1 <0> -0.1205 12 C12 -6.0056 -11.1054 -0.8057 C.3 1 <0> -0.1207 13 C13 -7.4820 -11.5031 -0.7492 C.3 1 <0> -0.1204 14 C14 -7.5969 -13.0266 -0.6661 C.3 1 <0> -0.1208 15 C15 -9.0732 -13.4243 -0.6096 C.3 1 <0> -0.1203 16 C16 -9.1881 -14.9477 -0.5266 C.3 1 <0> -0.1210 17 C17 -10.6644 -15.3455 -0.4701 C.3 1 <0> -0.1200 18 C18 -10.7794 -16.8689 -0.3870 C.3 1 <0> -0.1204 19 C19 -12.2557 -17.2666 -0.3305 C.3 1 <0> -0.1202 20 C20 -12.3706 -18.7900 -0.2475 C.3 1 <0> -0.1043 21 C21 -13.8469 -19.1878 -0.1910 C.3 1 <0> -0.1409 22 C22 -13.9601 -20.6883 -0.1092 C.2 1 <0> 0.5140 23 O1 -12.9586 -21.3722 -0.0972 O.2 1 <0> -0.5407 24 N1 -15.1743 -21.2702 -0.0493 N.am 1 <0> -0.7175 25 C23 -15.2844 -22.7289 0.0303 C.3 1 <0> 0.1161 26 H1 -14.4866 -23.1859 -0.5552 H 1 <0> 0.1002 27 C24 -15.1629 -23.1707 1.4901 C.3 1 <0> 0.0677 28 O2 -16.2666 -22.6553 2.2371 O.3 1 <0> -0.5687 29 C25 -16.6406 -23.1691 -0.5246 C.3 1 <0> 0.1073 30 H2 -17.4381 -22.6845 0.0386 H 1 <0> 0.1110 31 C26 -16.7423 -22.7708 -1.9983 C.3 1 <0> -0.1517 32 C27 -18.1430 -23.0981 -2.5196 C.3 1 <0> -0.1148 33 C28 -18.2447 -22.6999 -3.9933 C.3 1 <0> -0.1198 34 C29 -19.6454 -23.0272 -4.5146 C.3 1 <0> -0.1201 35 C30 -19.7471 -22.6289 -5.9884 C.3 1 <0> -0.1203 36 C31 -21.1478 -22.9563 -6.5096 C.3 1 <0> -0.1206 37 C32 -21.2495 -22.5580 -7.9834 C.3 1 <0> -0.1205 38 C33 -22.6502 -22.8853 -8.5047 C.3 1 <0> -0.1206 39 C34 -22.7519 -22.4871 -9.9784 C.3 1 <0> -0.1205 40 C35 -24.1526 -22.8144 -10.4997 C.3 1 <0> -0.1206 41 C36 -24.2543 -22.4161 -11.9735 C.3 1 <0> -0.1206 42 C37 -25.6550 -22.7434 -12.4947 C.3 1 <0> -0.1212 43 C38 -25.7567 -22.3452 -13.9685 C.3 1 <0> -0.1213 44 C39 -27.1574 -22.6725 -14.4898 C.3 1 <0> -0.1261 45 C40 -27.2591 -22.2742 -15.9635 C.3 1 <0> -0.1543 46 O3 -16.7667 -24.5874 -0.4046 O.3 1 <0> -0.5481 47 H3 3.1173 0.3072 -1.6267 H 1 <0> 0.0534 48 H4 1.5592 0.3780 -2.4845 H 1 <0> 0.0533 49 H5 1.6019 0.4717 -0.7075 H 1 <0> 0.0533 50 H6 2.4142 -1.9474 -2.3824 H 1 <0> 0.0603 51 H7 2.4569 -1.8537 -0.6054 H 1 <0> 0.0602 52 H8 0.0107 -1.4495 -0.5679 H 1 <0> 0.0605 53 H9 -0.0320 -1.5432 -2.3449 H 1 <0> 0.0605 54 H10 0.8229 -3.8686 -2.2429 H 1 <0> 0.0605 55 H11 0.8656 -3.7749 -0.4659 H 1 <0> 0.0605 56 H12 -1.5806 -3.3707 -0.4284 H 1 <0> 0.0604 57 H13 -1.6233 -3.4644 -2.2054 H 1 <0> 0.0604 58 H14 -0.7683 -5.7897 -2.1033 H 1 <0> 0.0604 59 H15 -0.7256 -5.6960 -0.3263 H 1 <0> 0.0604 60 H16 -3.1718 -5.2918 -0.2888 H 1 <0> 0.0603 61 H17 -3.2145 -5.3855 -2.0658 H 1 <0> 0.0603 62 H18 -2.3596 -7.7109 -1.9638 H 1 <0> 0.0603 63 H19 -2.3169 -7.6172 -0.1868 H 1 <0> 0.0603 64 H20 -4.7630 -7.2130 -0.1493 H 1 <0> 0.0603 65 H21 -4.8058 -7.3067 -1.9263 H 1 <0> 0.0603 66 H22 -3.9508 -9.6320 -1.8242 H 1 <0> 0.0603 67 H23 -3.9081 -9.5384 -0.0472 H 1 <0> 0.0603 68 H24 -6.3543 -9.1342 -0.0097 H 1 <0> 0.0602 69 H25 -6.3970 -9.2279 -1.7867 H 1 <0> 0.0602 70 H26 -5.5421 -11.5532 -1.6847 H 1 <0> 0.0603 71 H27 -5.4993 -11.4595 0.0923 H 1 <0> 0.0603 72 H28 -7.9455 -11.0553 0.1298 H 1 <0> 0.0602 73 H29 -7.9883 -11.1490 -1.6472 H 1 <0> 0.0602 74 H30 -7.1333 -13.4744 -1.5451 H 1 <0> 0.0604 75 H31 -7.0906 -13.3807 0.2319 H 1 <0> 0.0603 76 H32 -9.5368 -12.9765 0.2694 H 1 <0> 0.0602 77 H33 -9.5795 -13.0702 -1.5076 H 1 <0> 0.0602 78 H34 -8.7246 -15.3955 -1.4056 H 1 <0> 0.0606 79 H35 -8.6818 -15.3018 0.3714 H 1 <0> 0.0606 80 H36 -11.1280 -14.8976 0.4089 H 1 <0> 0.0605 81 H37 -11.1707 -14.9913 -1.3681 H 1 <0> 0.0604 82 H38 -10.3158 -17.3167 -1.2660 H 1 <0> 0.0619 83 H39 -10.2731 -17.2230 0.5110 H 1 <0> 0.0618 84 H40 -12.7193 -16.8188 0.5485 H 1 <0> 0.0620 85 H41 -12.7620 -16.9125 -1.2285 H 1 <0> 0.0620 86 H42 -11.9070 -19.2379 -1.1265 H 1 <0> 0.0693 87 H43 -11.8643 -19.1442 0.6505 H 1 <0> 0.0690 88 H44 -14.3105 -18.7400 0.6880 H 1 <0> 0.0941 89 H45 -14.3532 -18.8337 -1.0890 H 1 <0> 0.0936 90 H46 -15.9753 -20.7232 -0.0589 H 1 <0> 0.4039 91 H47 -15.1659 -24.2595 1.5416 H 1 <0> 0.0593 92 H48 -14.2313 -22.7897 1.9086 H 1 <0> 0.0499 93 H49 -16.2548 -22.8967 3.1735 H 1 <0> 0.3812 94 H50 -16.5578 -21.7013 -2.0992 H 1 <0> 0.0715 95 H51 -16.0013 -23.3234 -2.5760 H 1 <0> 0.0654 96 H52 -18.3275 -24.1677 -2.4187 H 1 <0> 0.0691 97 H53 -18.8840 -22.5455 -1.9419 H 1 <0> 0.0612 98 H54 -18.0602 -21.6303 -4.0942 H 1 <0> 0.0591 99 H55 -17.5037 -23.2525 -4.5710 H 1 <0> 0.0596 100 H56 -19.8299 -24.0967 -4.4137 H 1 <0> 0.0612 101 H57 -20.3864 -22.4746 -3.9370 H 1 <0> 0.0607 102 H58 -19.5626 -21.5594 -6.0893 H 1 <0> 0.0599 103 H59 -19.0061 -23.1815 -6.5660 H 1 <0> 0.0600 104 H60 -21.3323 -24.0258 -6.4087 H 1 <0> 0.0605 105 H61 -21.8888 -22.4037 -5.9320 H 1 <0> 0.0604 106 H62 -21.0650 -21.4885 -8.0843 H 1 <0> 0.0601 107 H63 -20.5085 -23.1106 -8.5611 H 1 <0> 0.0602 108 H64 -22.8347 -23.9548 -8.4038 H 1 <0> 0.0604 109 H65 -23.3912 -22.3327 -7.9270 H 1 <0> 0.0604 110 H66 -22.5674 -21.4175 -10.0793 H 1 <0> 0.0602 111 H67 -22.0109 -23.0397 -10.5561 H 1 <0> 0.0603 112 H68 -24.3371 -23.8839 -10.3988 H 1 <0> 0.0604 113 H69 -24.8936 -22.2618 -9.9220 H 1 <0> 0.0604 114 H70 -24.0698 -21.3466 -12.0744 H 1 <0> 0.0603 115 H71 -23.5133 -22.9687 -12.5511 H 1 <0> 0.0604 116 H72 -25.8395 -23.8130 -12.3938 H 1 <0> 0.0605 117 H73 -26.3960 -22.1908 -11.9171 H 1 <0> 0.0605 118 H74 -25.5722 -21.2756 -14.0694 H 1 <0> 0.0605 119 H75 -25.0157 -22.8978 -14.5461 H 1 <0> 0.0605 120 H76 -27.3419 -23.7420 -14.3889 H 1 <0> 0.0603 121 H77 -27.8984 -22.1199 -13.9121 H 1 <0> 0.0602 122 H78 -26.5182 -22.8268 -16.5412 H 1 <0> 0.0533 123 H79 -28.2570 -22.5074 -16.3349 H 1 <0> 0.0535 124 H80 -27.0746 -21.2047 -16.0644 H 1 <0> 0.0533 125 H81 -16.0475 -25.0828 -0.8200 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 47 1 3 1 48 1 4 1 49 1 5 2 3 1 6 2 50 1 7 2 51 1 8 3 4 1 9 3 52 1 10 3 53 1 11 4 5 1 12 4 54 1 13 4 55 1 14 5 6 1 15 5 56 1 16 5 57 1 17 6 7 1 18 6 58 1 19 6 59 1 20 7 8 1 21 7 60 1 22 7 61 1 23 8 9 1 24 8 62 1 25 8 63 1 26 9 10 1 27 9 64 1 28 9 65 1 29 10 11 1 30 10 66 1 31 10 67 1 32 11 12 1 33 11 68 1 34 11 69 1 35 12 13 1 36 12 70 1 37 12 71 1 38 13 14 1 39 13 72 1 40 13 73 1 41 14 15 1 42 14 74 1 43 14 75 1 44 15 16 1 45 15 76 1 46 15 77 1 47 16 17 1 48 16 78 1 49 16 79 1 50 17 18 1 51 17 80 1 52 17 81 1 53 18 19 1 54 18 82 1 55 18 83 1 56 19 20 1 57 19 84 1 58 19 85 1 59 20 21 1 60 20 86 1 61 20 87 1 62 21 22 1 63 21 88 1 64 21 89 1 65 22 23 2 66 22 24 am 67 24 25 1 68 24 90 1 69 25 26 1 70 25 27 1 71 25 29 1 72 27 28 1 73 27 91 1 74 27 92 1 75 28 93 1 76 29 30 1 77 29 31 1 78 29 46 1 79 31 32 1 80 31 94 1 81 31 95 1 82 32 33 1 83 32 96 1 84 32 97 1 85 33 34 1 86 33 98 1 87 33 99 1 88 34 35 1 89 34 100 1 90 34 101 1 91 35 36 1 92 35 102 1 93 35 103 1 94 36 37 1 95 36 104 1 96 36 105 1 97 37 38 1 98 37 106 1 99 37 107 1 100 38 39 1 101 38 108 1 102 38 109 1 103 39 40 1 104 39 110 1 105 39 111 1 106 40 41 1 107 40 112 1 108 40 113 1 109 41 42 1 110 41 114 1 111 41 115 1 112 42 43 1 113 42 116 1 114 42 117 1 115 43 44 1 116 43 118 1 117 43 119 1 118 44 45 1 119 44 120 1 120 44 121 1 121 45 122 1 122 45 123 1 123 45 124 1 124 46 125 1 @MOLECULE ZINC40164306 129 128 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4238 -0.3051 -2.3852 C.3 1 <0> -0.1543 2 C2 2.2977 -1.8262 -2.2787 C.3 1 <0> -0.1261 3 C3 0.8193 -2.2108 -2.1945 C.3 1 <0> -0.1213 4 C4 0.6932 -3.7319 -2.0880 C.3 1 <0> -0.1212 5 C5 -0.7852 -4.1165 -2.0037 C.3 1 <0> -0.1207 6 C6 -0.9113 -5.6376 -1.8972 C.3 1 <0> -0.1206 7 C7 -2.3897 -6.0222 -1.8130 C.3 1 <0> -0.1205 8 C8 -2.5158 -7.5433 -1.7065 C.3 1 <0> -0.1206 9 C9 -3.9942 -7.9279 -1.6223 C.3 1 <0> -0.1205 10 C10 -4.1202 -9.4489 -1.5158 C.3 1 <0> -0.1206 11 C11 -5.5987 -9.8335 -1.4316 C.3 1 <0> -0.1205 12 C12 -5.7247 -11.3546 -1.3251 C.3 1 <0> -0.1206 13 C13 -7.2032 -11.7392 -1.2409 C.3 1 <0> -0.1205 14 C14 -7.3292 -13.2603 -1.1344 C.3 1 <0> -0.1207 15 C15 -8.8077 -13.6449 -1.0502 C.3 1 <0> -0.1204 16 C16 -8.9337 -15.1660 -0.9437 C.3 1 <0> -0.1208 17 C17 -10.4122 -15.5506 -0.8595 C.3 1 <0> -0.1203 18 C18 -10.5382 -17.0717 -0.7530 C.3 1 <0> -0.1210 19 C19 -12.0167 -17.4563 -0.6688 C.3 1 <0> -0.1199 20 C20 -12.1427 -18.9774 -0.5623 C.3 1 <0> -0.1203 21 C21 -13.6212 -19.3620 -0.4780 C.3 1 <0> -0.1202 22 C22 -13.7472 -20.8830 -0.3715 C.3 1 <0> -0.1042 23 C23 -15.2257 -21.2676 -0.2873 C.3 1 <0> -0.1407 24 C24 -15.3498 -22.7659 -0.1824 C.2 1 <0> 0.5143 25 O1 -14.3538 -23.4579 -0.1757 O.2 1 <0> -0.5404 26 N1 -16.5676 -23.3367 -0.0961 N.am 1 <0> -0.7167 27 C25 -16.6883 -24.7932 0.0059 C.3 1 <0> 0.1236 28 H1 -15.9032 -25.2651 -0.5849 H 1 <0> 0.1013 29 C26 -16.5484 -25.2153 1.4698 C.3 1 <0> 0.0667 30 O2 -17.6364 -24.6800 2.2260 O.3 1 <0> -0.5689 31 C27 -18.0563 -25.2298 -0.5223 C.3 1 <0> 0.1385 32 H2 -18.8414 -24.7461 0.0588 H 1 <0> 0.1188 33 C28 -18.1858 -24.8327 -1.9702 C.2 1 <0> -0.2066 34 C29 -18.4795 -25.7351 -2.8732 C.2 1 <0> -0.1356 35 C30 -18.6091 -25.3380 -4.3211 C.3 1 <0> -0.0936 36 C31 -17.6751 -26.2006 -5.1722 C.3 1 <0> -0.1150 37 C32 -17.8066 -25.7974 -6.6422 C.3 1 <0> -0.1205 38 C33 -16.8726 -26.6601 -7.4932 C.3 1 <0> -0.1205 39 C34 -17.0041 -26.2568 -8.9633 C.3 1 <0> -0.1204 40 C35 -16.0701 -27.1195 -9.8143 C.3 1 <0> -0.1206 41 C36 -16.2017 -26.7163 -11.2843 C.3 1 <0> -0.1205 42 C37 -15.2676 -27.5790 -12.1354 C.3 1 <0> -0.1207 43 C38 -15.3992 -27.1757 -13.6054 C.3 1 <0> -0.1206 44 C39 -14.4651 -28.0384 -14.4564 C.3 1 <0> -0.1212 45 C40 -14.5967 -27.6352 -15.9265 C.3 1 <0> -0.1213 46 C41 -13.6627 -28.4978 -16.7775 C.3 1 <0> -0.1261 47 C42 -13.7942 -28.0946 -18.2475 C.3 1 <0> -0.1543 48 O3 -18.1817 -26.6484 -0.4044 O.3 1 <0> -0.5463 49 H3 3.4770 -0.0311 -2.4452 H 1 <0> 0.0535 50 H4 1.9069 0.0405 -3.2804 H 1 <0> 0.0533 51 H5 1.9771 0.1589 -1.5058 H 1 <0> 0.0533 52 H6 2.7444 -2.2902 -3.1580 H 1 <0> 0.0602 53 H7 2.8146 -2.1718 -1.3834 H 1 <0> 0.0602 54 H8 0.3726 -1.7468 -1.3151 H 1 <0> 0.0605 55 H9 0.3024 -1.8652 -3.0897 H 1 <0> 0.0605 56 H10 1.1399 -4.1959 -2.9673 H 1 <0> 0.0605 57 H11 1.2101 -4.0775 -1.1927 H 1 <0> 0.0605 58 H12 -1.2319 -3.6525 -1.1244 H 1 <0> 0.0604 59 H13 -1.3021 -3.7709 -2.8990 H 1 <0> 0.0604 60 H14 -0.4646 -6.1016 -2.7766 H 1 <0> 0.0603 61 H15 -0.3944 -5.9832 -1.0020 H 1 <0> 0.0603 62 H16 -2.8364 -5.5581 -0.9337 H 1 <0> 0.0603 63 H17 -2.9066 -5.6766 -2.7083 H 1 <0> 0.0603 64 H18 -2.0691 -8.0073 -2.5859 H 1 <0> 0.0603 65 H19 -1.9989 -7.8889 -0.8113 H 1 <0> 0.0603 66 H20 -4.4408 -7.4638 -0.7429 H 1 <0> 0.0603 67 H21 -4.5111 -7.5823 -2.5176 H 1 <0> 0.0603 68 H22 -3.6736 -9.9130 -2.3952 H 1 <0> 0.0603 69 H23 -3.6034 -9.7945 -0.6206 H 1 <0> 0.0603 70 H24 -6.0453 -9.3695 -0.5522 H 1 <0> 0.0603 71 H25 -6.1156 -9.4879 -2.3269 H 1 <0> 0.0603 72 H26 -5.2781 -11.8187 -2.2045 H 1 <0> 0.0603 73 H27 -5.2078 -11.7002 -0.4299 H 1 <0> 0.0603 74 H28 -7.6498 -11.2752 -0.3615 H 1 <0> 0.0602 75 H29 -7.7201 -11.3936 -2.1362 H 1 <0> 0.0602 76 H30 -6.8826 -13.7243 -2.0138 H 1 <0> 0.0603 77 H31 -6.8123 -13.6059 -0.2391 H 1 <0> 0.0603 78 H32 -9.2543 -13.1809 -0.1708 H 1 <0> 0.0602 79 H33 -9.3246 -13.2993 -1.9454 H 1 <0> 0.0602 80 H34 -8.4871 -15.6300 -1.8231 H 1 <0> 0.0603 81 H35 -8.4168 -15.5116 -0.0484 H 1 <0> 0.0604 82 H36 -10.8588 -15.0866 0.0199 H 1 <0> 0.0602 83 H37 -10.9291 -15.2050 -1.7547 H 1 <0> 0.0602 84 H38 -10.0916 -17.5357 -1.6323 H 1 <0> 0.0606 85 H39 -10.0213 -17.4173 0.1423 H 1 <0> 0.0606 86 H40 -12.4633 -16.9922 0.2106 H 1 <0> 0.0605 87 H41 -12.5336 -17.1107 -1.5640 H 1 <0> 0.0604 88 H42 -11.6961 -19.4414 -1.4416 H 1 <0> 0.0618 89 H43 -11.6258 -19.3230 0.3330 H 1 <0> 0.0619 90 H44 -14.0678 -18.8979 0.4013 H 1 <0> 0.0621 91 H45 -14.1381 -19.0164 -1.3733 H 1 <0> 0.0619 92 H46 -13.3006 -21.3471 -1.2509 H 1 <0> 0.0692 93 H47 -13.2303 -21.2286 0.5237 H 1 <0> 0.0690 94 H48 -15.6723 -20.8036 0.5920 H 1 <0> 0.0942 95 H49 -15.7426 -20.9220 -1.1826 H 1 <0> 0.0933 96 H50 -17.3642 -22.7833 -0.1015 H 1 <0> 0.4041 97 H51 -16.5598 -26.3032 1.5370 H 1 <0> 0.0597 98 H52 -15.6074 -24.8364 1.8688 H 1 <0> 0.0514 99 H53 -17.6123 -24.9081 3.1654 H 1 <0> 0.3818 100 H54 -18.0366 -23.8040 -2.2634 H 1 <0> 0.1146 101 H55 -18.6288 -26.7638 -2.5800 H 1 <0> 0.1182 102 H56 -19.6385 -25.4859 -4.6477 H 1 <0> 0.0733 103 H57 -18.3389 -24.2882 -4.4355 H 1 <0> 0.0644 104 H58 -16.6457 -26.0527 -4.8456 H 1 <0> 0.0614 105 H59 -17.9453 -27.2504 -5.0578 H 1 <0> 0.0634 106 H60 -18.8360 -25.9453 -6.9688 H 1 <0> 0.0617 107 H61 -17.5364 -24.7476 -6.7566 H 1 <0> 0.0606 108 H62 -15.8432 -26.5122 -7.1666 H 1 <0> 0.0606 109 H63 -17.1428 -27.7099 -7.3789 H 1 <0> 0.0610 110 H64 -18.0335 -26.4048 -9.2899 H 1 <0> 0.0606 111 H65 -16.7340 -25.2071 -9.0777 H 1 <0> 0.0602 112 H66 -15.0408 -26.9716 -9.4877 H 1 <0> 0.0604 113 H67 -16.3403 -28.1693 -9.6999 H 1 <0> 0.0605 114 H68 -17.2310 -26.8642 -11.6109 H 1 <0> 0.0604 115 H69 -15.9315 -25.6665 -11.3987 H 1 <0> 0.0602 116 H70 -14.2383 -27.4311 -11.8088 H 1 <0> 0.0604 117 H71 -15.5378 -28.6287 -12.0210 H 1 <0> 0.0604 118 H72 -16.4285 -27.3236 -13.9320 H 1 <0> 0.0604 119 H73 -15.1290 -26.1260 -13.7198 H 1 <0> 0.0604 120 H74 -13.4358 -27.8905 -14.1298 H 1 <0> 0.0605 121 H75 -14.7353 -29.0882 -14.3421 H 1 <0> 0.0605 122 H76 -15.6261 -27.7831 -16.2531 H 1 <0> 0.0605 123 H77 -14.3265 -26.5854 -16.0408 H 1 <0> 0.0605 124 H78 -12.6333 -28.3499 -16.4509 H 1 <0> 0.0602 125 H79 -13.9329 -29.5476 -16.6631 H 1 <0> 0.0603 126 H80 -14.8236 -28.2425 -18.5741 H 1 <0> 0.0533 127 H81 -13.5240 -27.0448 -18.3619 H 1 <0> 0.0533 128 H82 -13.1288 -28.7092 -18.8538 H 1 <0> 0.0535 129 H83 -17.4626 -27.1428 -0.8210 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 52 1 7 2 53 1 8 3 4 1 9 3 54 1 10 3 55 1 11 4 5 1 12 4 56 1 13 4 57 1 14 5 6 1 15 5 58 1 16 5 59 1 17 6 7 1 18 6 60 1 19 6 61 1 20 7 8 1 21 7 62 1 22 7 63 1 23 8 9 1 24 8 64 1 25 8 65 1 26 9 10 1 27 9 66 1 28 9 67 1 29 10 11 1 30 10 68 1 31 10 69 1 32 11 12 1 33 11 70 1 34 11 71 1 35 12 13 1 36 12 72 1 37 12 73 1 38 13 14 1 39 13 74 1 40 13 75 1 41 14 15 1 42 14 76 1 43 14 77 1 44 15 16 1 45 15 78 1 46 15 79 1 47 16 17 1 48 16 80 1 49 16 81 1 50 17 18 1 51 17 82 1 52 17 83 1 53 18 19 1 54 18 84 1 55 18 85 1 56 19 20 1 57 19 86 1 58 19 87 1 59 20 21 1 60 20 88 1 61 20 89 1 62 21 22 1 63 21 90 1 64 21 91 1 65 22 23 1 66 22 92 1 67 22 93 1 68 23 24 1 69 23 94 1 70 23 95 1 71 24 25 2 72 24 26 am 73 26 27 1 74 26 96 1 75 27 28 1 76 27 29 1 77 27 31 1 78 29 30 1 79 29 97 1 80 29 98 1 81 30 99 1 82 31 32 1 83 31 33 1 84 31 48 1 85 33 34 2 86 33 100 1 87 34 35 1 88 34 101 1 89 35 36 1 90 35 102 1 91 35 103 1 92 36 37 1 93 36 104 1 94 36 105 1 95 37 38 1 96 37 106 1 97 37 107 1 98 38 39 1 99 38 108 1 100 38 109 1 101 39 40 1 102 39 110 1 103 39 111 1 104 40 41 1 105 40 112 1 106 40 113 1 107 41 42 1 108 41 114 1 109 41 115 1 110 42 43 1 111 42 116 1 112 42 117 1 113 43 44 1 114 43 118 1 115 43 119 1 116 44 45 1 117 44 120 1 118 44 121 1 119 45 46 1 120 45 122 1 121 45 123 1 122 46 47 1 123 46 124 1 124 46 125 1 125 47 126 1 126 47 127 1 127 47 128 1 128 48 129 1 @MOLECULE ZINC01532692 24 23 0 0 0 SMALL USER_CHARGES trimethyl-(2-phosphonooxyethyl)ammonium @ATOM 1 C1 4.0960 2.8764 3.5850 C.3 1 <0> -0.0526 2 N1 4.2146 1.4295 3.3607 N.4 1 <0> -0.2640 3 C2 5.2614 0.8827 4.2343 C.3 1 <0> -0.0400 4 C3 4.5680 1.1789 1.9570 C.3 1 <0> -0.0419 5 C4 2.9330 0.7799 3.6664 C.3 1 <0> -0.0066 6 C5 1.8182 1.4449 2.8565 C.3 1 <0> 0.0922 7 O1 2.0180 1.1825 1.4661 O.3 1 <0> -0.7538 8 P1 1.0303 1.7316 0.3193 P.3 1 <0> 2.1043 9 O2 0.9060 3.2016 0.4377 O.2 1 <0> -1.1514 10 H1 3.8338 3.0623 4.6266 H 1 <0> 0.1122 11 H2 5.0470 3.3584 3.3582 H 1 <0> 0.1136 12 H3 3.3193 3.2822 2.9368 H 1 <0> 0.1361 13 H4 5.3493 -0.1910 4.0678 H 1 <0> 0.1139 14 H5 6.2124 1.3646 4.0074 H 1 <0> 0.1121 15 H6 4.9992 1.0686 5.2758 H 1 <0> 0.1107 16 H7 3.9028 1.7483 1.3077 H 1 <0> 0.1518 17 H8 5.5986 1.4870 1.7813 H 1 <0> 0.0994 18 H9 4.4646 0.1157 1.7405 H 1 <0> 0.1169 19 H10 2.7190 0.8812 4.7304 H 1 <0> 0.1215 20 H11 2.9901 -0.2770 3.4063 H 1 <0> 0.1273 21 H12 1.8358 2.5210 3.0294 H 1 <0> 0.0617 22 H13 0.8539 1.0428 3.1673 H 1 <0> 0.0816 23 O3 -0.4203 1.0547 0.4911 O.3 1 <0> -1.1843 24 O4 1.6286 1.3585 -1.1280 O.3 1 <0> -1.1607 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 16 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 1 21 8 9 2 22 8 23 1 23 8 24 1 @MOLECULE ZINC40164469 135 134 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5214 -0.5509 -0.9705 C.3 1 <0> -0.1543 2 C2 -3.3281 -2.0674 -0.9093 C.3 1 <0> -0.1261 3 C3 -2.5067 -2.4272 0.3304 C.3 1 <0> -0.1213 4 C4 -2.3133 -3.9437 0.3916 C.3 1 <0> -0.1211 5 C5 -1.4919 -4.3034 1.6313 C.3 1 <0> -0.1207 6 C6 -1.2985 -5.8199 1.6925 C.3 1 <0> -0.1206 7 C7 -0.4771 -6.1797 2.9321 C.3 1 <0> -0.1206 8 C8 -0.2838 -7.6962 2.9934 C.3 1 <0> -0.1206 9 C9 0.5376 -8.0560 4.2330 C.3 1 <0> -0.1205 10 C10 0.7310 -9.5724 4.2942 C.3 1 <0> -0.1206 11 C11 1.5524 -9.9322 5.5339 C.3 1 <0> -0.1205 12 C12 1.7457 -11.4487 5.5951 C.3 1 <0> -0.1206 13 C13 2.5671 -11.8085 6.8348 C.3 1 <0> -0.1205 14 C14 2.7605 -13.3250 6.8960 C.3 1 <0> -0.1206 15 C15 3.5819 -13.6847 8.1357 C.3 1 <0> -0.1204 16 C16 3.7753 -15.2012 8.1969 C.3 1 <0> -0.1207 17 C17 4.5967 -15.5610 9.4365 C.3 1 <0> -0.1204 18 C18 4.7900 -17.0775 9.4977 C.3 1 <0> -0.1208 19 C19 5.6114 -17.4373 10.7374 C.3 1 <0> -0.1203 20 C20 5.8048 -18.9538 10.7986 C.3 1 <0> -0.1210 21 C21 6.6262 -19.3135 12.0383 C.3 1 <0> -0.1199 22 C22 6.8196 -20.8300 12.0995 C.3 1 <0> -0.1204 23 C23 7.6410 -21.1898 13.3392 C.3 1 <0> -0.1201 24 C24 7.8343 -22.7063 13.4004 C.3 1 <0> -0.1042 25 C25 8.6557 -23.0661 14.6401 C.3 1 <0> -0.1407 26 C26 8.8462 -24.5598 14.7003 C.2 1 <0> 0.5144 27 O1 8.3717 -25.2669 13.8368 O.2 1 <0> -0.5404 28 N1 9.5438 -25.1098 15.7139 N.am 1 <0> -0.7167 29 C27 9.7290 -26.5619 15.7725 C.3 1 <0> 0.1236 30 H1 8.8370 -27.0576 15.3896 H 1 <0> 0.1012 31 C28 10.9372 -26.9567 14.9209 C.3 1 <0> 0.0667 32 O2 12.1221 -26.3895 15.4832 O.3 1 <0> -0.5689 33 C29 9.9663 -26.9876 17.2228 C.3 1 <0> 0.1385 34 H2 10.8496 -26.4802 17.6105 H 1 <0> 0.1188 35 C30 8.7674 -26.6175 18.0575 C.2 1 <0> -0.2067 36 C31 8.1550 -27.5331 18.7665 C.2 1 <0> -0.1355 37 C32 6.9561 -27.1630 19.6012 C.3 1 <0> -0.0936 38 C33 5.7742 -28.0570 19.2208 C.3 1 <0> -0.1150 39 C34 4.5570 -27.6812 20.0682 C.3 1 <0> -0.1205 40 C35 3.3751 -28.5752 19.6878 C.3 1 <0> -0.1205 41 C36 2.1579 -28.1994 20.5353 C.3 1 <0> -0.1204 42 C37 0.9759 -29.0934 20.1549 C.3 1 <0> -0.1206 43 C38 -0.2412 -28.7176 21.0023 C.3 1 <0> -0.1205 44 C39 -1.4232 -29.6116 20.6219 C.3 1 <0> -0.1206 45 C40 -2.6403 -29.2358 21.4694 C.3 1 <0> -0.1206 46 C41 -3.8223 -30.1298 21.0890 C.3 1 <0> -0.1212 47 C42 -5.0394 -29.7540 21.9364 C.3 1 <0> -0.1213 48 C43 -6.2214 -30.6480 21.5560 C.3 1 <0> -0.1261 49 C44 -7.4386 -30.2722 22.4035 C.3 1 <0> -0.1543 50 O3 10.1666 -28.4014 17.2775 O.3 1 <0> -0.5463 51 H3 -2.5485 -0.0625 -1.0250 H 1 <0> 0.0533 52 H4 -4.1066 -0.2946 -1.8536 H 1 <0> 0.0534 53 H5 -4.0469 -0.2152 -0.0765 H 1 <0> 0.0533 54 H6 -4.3010 -2.5558 -0.8548 H 1 <0> 0.0602 55 H7 -2.8026 -2.4030 -1.8033 H 1 <0> 0.0602 56 H8 -1.5338 -1.9387 0.2759 H 1 <0> 0.0605 57 H9 -3.0322 -2.0915 1.2244 H 1 <0> 0.0605 58 H10 -3.2862 -4.4321 0.4461 H 1 <0> 0.0605 59 H11 -1.7878 -4.2793 -0.5024 H 1 <0> 0.0605 60 H12 -0.5190 -3.8150 1.5768 H 1 <0> 0.0604 61 H13 -2.0174 -3.9678 2.5253 H 1 <0> 0.0604 62 H14 -2.2715 -6.3083 1.7470 H 1 <0> 0.0604 63 H15 -0.7730 -6.1556 0.7985 H 1 <0> 0.0604 64 H16 0.4958 -5.6913 2.8777 H 1 <0> 0.0603 65 H17 -1.0026 -5.8440 3.8262 H 1 <0> 0.0603 66 H18 -1.2567 -8.1846 3.0478 H 1 <0> 0.0603 67 H19 0.2417 -8.0318 2.0993 H 1 <0> 0.0603 68 H20 1.5105 -7.5675 4.1785 H 1 <0> 0.0603 69 H21 0.0121 -7.7203 5.1271 H 1 <0> 0.0603 70 H22 -0.2419 -10.0609 4.3487 H 1 <0> 0.0603 71 H23 1.2565 -9.9081 3.4002 H 1 <0> 0.0603 72 H24 2.5253 -9.4438 5.4794 H 1 <0> 0.0603 73 H25 1.0269 -9.5966 6.4279 H 1 <0> 0.0603 74 H26 0.7728 -11.9371 5.6496 H 1 <0> 0.0603 75 H27 2.2712 -11.7844 4.7011 H 1 <0> 0.0603 76 H28 3.5401 -11.3201 6.7803 H 1 <0> 0.0602 77 H29 2.0416 -11.4728 7.7288 H 1 <0> 0.0602 78 H30 1.7876 -13.8134 6.9505 H 1 <0> 0.0603 79 H31 3.2860 -13.6606 6.0020 H 1 <0> 0.0603 80 H32 4.5548 -13.1963 8.0812 H 1 <0> 0.0602 81 H33 3.0564 -13.3491 9.0297 H 1 <0> 0.0602 82 H34 2.8024 -15.6897 8.2513 H 1 <0> 0.0603 83 H35 4.3008 -15.5369 7.3028 H 1 <0> 0.0603 84 H36 5.5696 -15.0726 9.3821 H 1 <0> 0.0602 85 H37 4.0712 -15.2254 10.3306 H 1 <0> 0.0602 86 H38 3.8171 -17.5659 9.5522 H 1 <0> 0.0603 87 H39 5.3155 -17.4132 8.6037 H 1 <0> 0.0603 88 H40 6.5844 -16.9488 10.6829 H 1 <0> 0.0602 89 H41 5.0859 -17.1016 11.6314 H 1 <0> 0.0602 90 H42 4.8319 -19.4422 10.8531 H 1 <0> 0.0606 91 H43 6.3303 -19.2894 9.9046 H 1 <0> 0.0606 92 H44 7.5991 -18.8251 11.9838 H 1 <0> 0.0605 93 H45 6.1007 -18.9779 12.9323 H 1 <0> 0.0604 94 H46 5.8466 -21.3185 12.1540 H 1 <0> 0.0618 95 H47 7.3451 -21.1657 11.2055 H 1 <0> 0.0619 96 H48 8.6139 -20.7014 13.2847 H 1 <0> 0.0621 97 H49 7.1155 -20.8542 14.2332 H 1 <0> 0.0619 98 H50 6.8614 -23.1947 13.4549 H 1 <0> 0.0692 99 H51 8.3598 -23.0420 12.5064 H 1 <0> 0.0690 100 H52 9.6286 -22.5776 14.5856 H 1 <0> 0.0942 101 H53 8.1302 -22.7304 15.5341 H 1 <0> 0.0934 102 H54 9.9233 -24.5442 16.4045 H 1 <0> 0.4041 103 H55 11.0283 -28.0427 14.9009 H 1 <0> 0.0596 104 H56 10.8029 -26.5847 13.9052 H 1 <0> 0.0514 105 H57 12.9292 -26.5992 14.9935 H 1 <0> 0.3818 106 H58 8.4131 -25.5973 18.0712 H 1 <0> 0.1146 107 H59 8.5093 -28.5533 18.7527 H 1 <0> 0.1182 108 H60 7.1914 -27.3014 20.6565 H 1 <0> 0.0733 109 H61 6.6957 -26.1201 19.4207 H 1 <0> 0.0644 110 H62 5.5388 -27.9186 18.1655 H 1 <0> 0.0614 111 H63 6.0346 -29.0999 19.4012 H 1 <0> 0.0634 112 H64 4.7923 -27.8196 21.1235 H 1 <0> 0.0617 113 H65 4.2966 -26.6383 19.8878 H 1 <0> 0.0606 114 H66 3.1397 -28.4368 18.6326 H 1 <0> 0.0606 115 H67 3.6355 -29.6181 19.8683 H 1 <0> 0.0610 116 H68 2.3932 -28.3378 21.5906 H 1 <0> 0.0606 117 H69 1.8975 -27.1565 20.3548 H 1 <0> 0.0602 118 H70 0.7406 -28.9550 19.0996 H 1 <0> 0.0604 119 H71 1.2363 -30.1363 20.3353 H 1 <0> 0.0605 120 H72 -0.0059 -28.8560 22.0576 H 1 <0> 0.0603 121 H73 -0.5016 -27.6747 20.8219 H 1 <0> 0.0603 122 H74 -1.6585 -29.4732 19.5667 H 1 <0> 0.0604 123 H75 -1.1628 -30.6545 20.8024 H 1 <0> 0.0604 124 H76 -2.4050 -29.3742 22.5247 H 1 <0> 0.0604 125 H77 -2.9007 -28.1929 21.2889 H 1 <0> 0.0603 126 H78 -4.0576 -29.9914 20.0337 H 1 <0> 0.0605 127 H79 -3.5619 -31.1727 21.2694 H 1 <0> 0.0605 128 H80 -4.8041 -29.8924 22.9917 H 1 <0> 0.0605 129 H81 -5.2998 -28.7111 21.7560 H 1 <0> 0.0605 130 H82 -6.4567 -30.5096 20.5008 H 1 <0> 0.0602 131 H83 -5.9610 -31.6909 21.7365 H 1 <0> 0.0603 132 H84 -7.6990 -29.2293 22.2230 H 1 <0> 0.0533 133 H85 -8.2806 -30.9091 22.1325 H 1 <0> 0.0535 134 H86 -7.2032 -30.4106 23.4588 H 1 <0> 0.0533 135 H87 9.4590 -28.9152 16.8647 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 3 1 6 2 54 1 7 2 55 1 8 3 4 1 9 3 56 1 10 3 57 1 11 4 5 1 12 4 58 1 13 4 59 1 14 5 6 1 15 5 60 1 16 5 61 1 17 6 7 1 18 6 62 1 19 6 63 1 20 7 8 1 21 7 64 1 22 7 65 1 23 8 9 1 24 8 66 1 25 8 67 1 26 9 10 1 27 9 68 1 28 9 69 1 29 10 11 1 30 10 70 1 31 10 71 1 32 11 12 1 33 11 72 1 34 11 73 1 35 12 13 1 36 12 74 1 37 12 75 1 38 13 14 1 39 13 76 1 40 13 77 1 41 14 15 1 42 14 78 1 43 14 79 1 44 15 16 1 45 15 80 1 46 15 81 1 47 16 17 1 48 16 82 1 49 16 83 1 50 17 18 1 51 17 84 1 52 17 85 1 53 18 19 1 54 18 86 1 55 18 87 1 56 19 20 1 57 19 88 1 58 19 89 1 59 20 21 1 60 20 90 1 61 20 91 1 62 21 22 1 63 21 92 1 64 21 93 1 65 22 23 1 66 22 94 1 67 22 95 1 68 23 24 1 69 23 96 1 70 23 97 1 71 24 25 1 72 24 98 1 73 24 99 1 74 25 26 1 75 25 100 1 76 25 101 1 77 26 27 2 78 26 28 am 79 28 29 1 80 28 102 1 81 29 30 1 82 29 31 1 83 29 33 1 84 31 32 1 85 31 103 1 86 31 104 1 87 32 105 1 88 33 34 1 89 33 35 1 90 33 50 1 91 35 36 2 92 35 106 1 93 36 37 1 94 36 107 1 95 37 38 1 96 37 108 1 97 37 109 1 98 38 39 1 99 38 110 1 100 38 111 1 101 39 40 1 102 39 112 1 103 39 113 1 104 40 41 1 105 40 114 1 106 40 115 1 107 41 42 1 108 41 116 1 109 41 117 1 110 42 43 1 111 42 118 1 112 42 119 1 113 43 44 1 114 43 120 1 115 43 121 1 116 44 45 1 117 44 122 1 118 44 123 1 119 45 46 1 120 45 124 1 121 45 125 1 122 46 47 1 123 46 126 1 124 46 127 1 125 47 48 1 126 47 128 1 127 47 129 1 128 48 49 1 129 48 130 1 130 48 131 1 131 49 132 1 132 49 133 1 133 49 134 1 134 50 135 1 @MOLECULE ZINC40164467 127 126 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.4565 -10.1396 -24.6446 C.3 1 <0> -0.1543 2 C2 5.5826 -9.9964 -23.3969 C.3 1 <0> -0.1261 3 C3 6.2143 -10.7730 -22.2399 C.3 1 <0> -0.1213 4 C4 5.3404 -10.6299 -20.9922 C.3 1 <0> -0.1212 5 C5 5.9722 -11.4065 -19.8353 C.3 1 <0> -0.1206 6 C6 5.0983 -11.2634 -18.5876 C.3 1 <0> -0.1207 7 C7 5.7301 -12.0400 -17.4306 C.3 1 <0> -0.1205 8 C8 4.8562 -11.8969 -16.1829 C.3 1 <0> -0.1207 9 C9 5.4879 -12.6735 -15.0259 C.3 1 <0> -0.1204 10 C10 4.6140 -12.5304 -13.7782 C.3 1 <0> -0.1205 11 C11 5.2458 -13.3070 -12.6212 C.3 1 <0> -0.1204 12 C12 4.3719 -13.1639 -11.3736 C.3 1 <0> -0.1150 13 C13 5.0036 -13.9405 -10.2166 C.3 1 <0> -0.0934 14 C14 4.1429 -13.7995 -8.9876 C.2 1 <0> -0.1358 15 C15 3.7074 -14.8677 -8.3669 C.2 1 <0> -0.2060 16 C16 2.8466 -14.7267 -7.1380 C.3 1 <0> 0.1369 17 H1 3.3784 -15.1256 -6.2742 H 1 <0> 0.1205 18 C17 1.5428 -15.5022 -7.3368 C.3 1 <0> 0.1243 19 H2 0.9757 -15.0561 -8.1539 H 1 <0> 0.1011 20 C18 0.7149 -15.4462 -6.0514 C.3 1 <0> 0.0660 21 O1 1.4905 -15.9519 -4.9629 O.3 1 <0> -0.5697 22 N1 1.8491 -16.8979 -7.6599 N.am 1 <0> -0.7163 23 C19 0.9620 -17.6397 -8.3521 C.2 1 <0> 0.5143 24 O2 -0.0900 -17.1518 -8.7076 O.2 1 <0> -0.5406 25 C20 1.2771 -19.0754 -8.6845 C.3 1 <0> -0.1407 26 C21 0.1132 -19.6847 -9.4688 C.3 1 <0> -0.1042 27 C22 0.4331 -21.1423 -9.8062 C.3 1 <0> -0.1201 28 C23 -0.7308 -21.7515 -10.5905 C.3 1 <0> -0.1203 29 C24 -0.4109 -23.2091 -10.9279 C.3 1 <0> -0.1199 30 C25 -1.5748 -23.8184 -11.7122 C.3 1 <0> -0.1210 31 C26 -1.2548 -25.2760 -12.0496 C.3 1 <0> -0.1202 32 C27 -2.4187 -25.8852 -12.8339 C.3 1 <0> -0.1208 33 C28 -2.0988 -27.3429 -13.1713 C.3 1 <0> -0.1203 34 C29 -3.2627 -27.9521 -13.9556 C.3 1 <0> -0.1205 35 C30 -2.9428 -29.4097 -14.2931 C.3 1 <0> -0.1204 36 C31 -4.1067 -30.0189 -15.0773 C.3 1 <0> -0.1138 37 C32 -3.7867 -31.4766 -15.4148 C.3 1 <0> -0.1016 38 C33 -4.9331 -32.0766 -16.1873 C.2 1 <0> -0.1599 39 C34 -4.7105 -32.6730 -17.3322 C.2 1 <0> -0.1600 40 C35 -3.2964 -32.9254 -17.7879 C.3 1 <0> -0.1018 41 C36 -3.1251 -34.4087 -18.1214 C.3 1 <0> -0.1136 42 C37 -1.6894 -34.6649 -18.5841 C.3 1 <0> -0.1205 43 C38 -1.5182 -36.1483 -18.9177 C.3 1 <0> -0.1205 44 C39 -0.0825 -36.4045 -19.3803 C.3 1 <0> -0.1211 45 C40 0.0888 -37.8879 -19.7139 C.3 1 <0> -0.1214 46 C41 1.5245 -38.1441 -20.1765 C.3 1 <0> -0.1261 47 C42 1.6958 -39.6274 -20.5101 C.3 1 <0> -0.1543 48 O3 2.5510 -13.3459 -6.9194 O.3 1 <0> -0.5472 49 H3 7.4503 -9.7416 -24.4397 H 1 <0> 0.0533 50 H4 6.5353 -11.1928 -24.9141 H 1 <0> 0.0533 51 H5 6.0064 -9.5863 -25.4689 H 1 <0> 0.0535 52 H6 5.5038 -8.9432 -23.1274 H 1 <0> 0.0603 53 H7 4.5887 -10.3944 -23.6018 H 1 <0> 0.0602 54 H8 6.2932 -11.8262 -22.5095 H 1 <0> 0.0605 55 H9 7.2082 -10.3751 -22.0350 H 1 <0> 0.0605 56 H10 5.2616 -9.5767 -20.7227 H 1 <0> 0.0605 57 H11 4.3466 -11.0279 -21.1972 H 1 <0> 0.0605 58 H12 6.0510 -12.4597 -20.1048 H 1 <0> 0.0603 59 H13 6.9661 -11.0086 -19.6303 H 1 <0> 0.0604 60 H14 5.0195 -10.2102 -18.3181 H 1 <0> 0.0604 61 H15 4.1044 -11.6613 -18.7925 H 1 <0> 0.0604 62 H16 5.8089 -13.0932 -17.7001 H 1 <0> 0.0602 63 H17 6.7239 -11.6421 -17.2257 H 1 <0> 0.0604 64 H18 4.7773 -10.8437 -15.9134 H 1 <0> 0.0605 65 H19 3.8623 -12.2948 -16.3878 H 1 <0> 0.0604 66 H20 5.5667 -13.7267 -15.2954 H 1 <0> 0.0602 67 H21 6.4818 -12.2756 -14.8210 H 1 <0> 0.0606 68 H22 4.5352 -11.4772 -13.5087 H 1 <0> 0.0610 69 H23 3.6202 -12.9283 -13.9831 H 1 <0> 0.0605 70 H24 5.3246 -14.3602 -12.8908 H 1 <0> 0.0605 71 H25 6.2396 -12.9090 -12.4163 H 1 <0> 0.0617 72 H26 4.2931 -12.1106 -11.1040 H 1 <0> 0.0634 73 H27 3.3780 -13.5618 -11.5785 H 1 <0> 0.0614 74 H28 5.0824 -14.9937 -10.4861 H 1 <0> 0.0644 75 H29 5.9975 -13.5425 -10.0116 H 1 <0> 0.0733 76 H30 3.8850 -12.8178 -8.6187 H 1 <0> 0.1180 77 H31 3.9652 -15.8495 -8.7358 H 1 <0> 0.1146 78 H32 0.4312 -14.4138 -5.8466 H 1 <0> 0.0602 79 H33 -0.1828 -16.0528 -6.1706 H 1 <0> 0.0518 80 H34 1.0274 -15.9462 -4.1140 H 1 <0> 0.3821 81 H35 2.6904 -17.2881 -7.3757 H 1 <0> 0.4040 82 H36 2.1837 -19.1181 -9.2881 H 1 <0> 0.0932 83 H37 1.4275 -19.6372 -7.7626 H 1 <0> 0.0942 84 H38 -0.7935 -19.6420 -8.8652 H 1 <0> 0.0690 85 H39 -0.0373 -19.1229 -10.3907 H 1 <0> 0.0692 86 H40 1.3398 -21.1849 -10.4098 H 1 <0> 0.0619 87 H41 0.5836 -21.7041 -8.8843 H 1 <0> 0.0621 88 H42 -1.6374 -21.7089 -9.9869 H 1 <0> 0.0619 89 H43 -0.8812 -21.1898 -11.5124 H 1 <0> 0.0618 90 H44 0.4958 -23.2518 -11.5315 H 1 <0> 0.0604 91 H45 -0.2604 -23.7709 -10.0060 H 1 <0> 0.0605 92 H46 -2.4814 -23.7757 -11.1087 H 1 <0> 0.0606 93 H47 -1.7252 -23.2566 -12.6341 H 1 <0> 0.0606 94 H48 -0.3482 -25.3187 -12.6532 H 1 <0> 0.0602 95 H49 -1.1044 -25.8378 -11.1277 H 1 <0> 0.0602 96 H50 -3.3254 -25.8426 -12.2304 H 1 <0> 0.0604 97 H51 -2.5692 -25.3235 -13.7558 H 1 <0> 0.0604 98 H52 -1.1922 -27.3855 -13.7749 H 1 <0> 0.0603 99 H53 -1.9483 -27.9046 -12.2495 H 1 <0> 0.0603 100 H54 -4.1693 -27.9094 -13.3521 H 1 <0> 0.0606 101 H55 -3.4132 -27.3903 -14.8775 H 1 <0> 0.0606 102 H56 -2.0361 -29.4524 -14.8966 H 1 <0> 0.0607 103 H57 -2.7923 -29.9715 -13.3712 H 1 <0> 0.0610 104 H58 -5.0133 -29.9763 -14.4738 H 1 <0> 0.0612 105 H59 -4.2571 -29.4572 -15.9992 H 1 <0> 0.0615 106 H60 -2.8801 -31.5192 -16.0183 H 1 <0> 0.0755 107 H61 -3.6363 -32.0383 -14.4929 H 1 <0> 0.0676 108 H62 -5.9383 -32.0150 -15.7969 H 1 <0> 0.1073 109 H63 -5.5404 -32.9838 -17.9495 H 1 <0> 0.1072 110 H64 -3.0883 -32.3271 -18.6750 H 1 <0> 0.0676 111 H65 -2.6037 -32.6494 -16.9928 H 1 <0> 0.0756 112 H66 -3.3332 -35.0070 -17.2344 H 1 <0> 0.0615 113 H67 -3.8178 -34.6847 -18.9165 H 1 <0> 0.0612 114 H68 -1.4813 -34.0667 -19.4712 H 1 <0> 0.0611 115 H69 -0.9968 -34.3890 -17.7890 H 1 <0> 0.0608 116 H70 -1.7263 -36.7465 -18.0306 H 1 <0> 0.0607 117 H71 -2.2108 -36.4242 -19.7127 H 1 <0> 0.0607 118 H72 0.1256 -35.8063 -20.2674 H 1 <0> 0.0606 119 H73 0.6102 -36.1286 -18.5852 H 1 <0> 0.0606 120 H74 -0.1193 -38.4861 -18.8268 H 1 <0> 0.0606 121 H75 -0.6039 -38.1638 -20.5089 H 1 <0> 0.0606 122 H76 1.7326 -37.5458 -21.0636 H 1 <0> 0.0602 123 H77 2.2172 -37.8681 -19.3814 H 1 <0> 0.0602 124 H78 2.7186 -39.8100 -20.8397 H 1 <0> 0.0534 125 H79 1.4877 -40.2257 -19.6230 H 1 <0> 0.0533 126 H80 1.0031 -39.9034 -21.3051 H 1 <0> 0.0533 127 H81 2.0072 -12.9457 -7.6117 H 1 <0> 0.3752 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 52 1 7 2 53 1 8 3 4 1 9 3 54 1 10 3 55 1 11 4 5 1 12 4 56 1 13 4 57 1 14 5 6 1 15 5 58 1 16 5 59 1 17 6 7 1 18 6 60 1 19 6 61 1 20 7 8 1 21 7 62 1 22 7 63 1 23 8 9 1 24 8 64 1 25 8 65 1 26 9 10 1 27 9 66 1 28 9 67 1 29 10 11 1 30 10 68 1 31 10 69 1 32 11 12 1 33 11 70 1 34 11 71 1 35 12 13 1 36 12 72 1 37 12 73 1 38 13 14 1 39 13 74 1 40 13 75 1 41 14 15 2 42 14 76 1 43 15 16 1 44 15 77 1 45 16 17 1 46 16 18 1 47 16 48 1 48 18 19 1 49 18 20 1 50 18 22 1 51 20 21 1 52 20 78 1 53 20 79 1 54 21 80 1 55 22 23 am 56 22 81 1 57 23 24 2 58 23 25 1 59 25 26 1 60 25 82 1 61 25 83 1 62 26 27 1 63 26 84 1 64 26 85 1 65 27 28 1 66 27 86 1 67 27 87 1 68 28 29 1 69 28 88 1 70 28 89 1 71 29 30 1 72 29 90 1 73 29 91 1 74 30 31 1 75 30 92 1 76 30 93 1 77 31 32 1 78 31 94 1 79 31 95 1 80 32 33 1 81 32 96 1 82 32 97 1 83 33 34 1 84 33 98 1 85 33 99 1 86 34 35 1 87 34 100 1 88 34 101 1 89 35 36 1 90 35 102 1 91 35 103 1 92 36 37 1 93 36 104 1 94 36 105 1 95 37 38 1 96 37 106 1 97 37 107 1 98 38 39 2 99 38 108 1 100 39 40 1 101 39 109 1 102 40 41 1 103 40 110 1 104 40 111 1 105 41 42 1 106 41 112 1 107 41 113 1 108 42 43 1 109 42 114 1 110 42 115 1 111 43 44 1 112 43 116 1 113 43 117 1 114 44 45 1 115 44 118 1 116 44 119 1 117 45 46 1 118 45 120 1 119 45 121 1 120 46 47 1 121 46 122 1 122 46 123 1 123 47 124 1 124 47 125 1 125 47 126 1 126 48 127 1 @MOLECULE ZINC04228284 51 52 0 0 0 SMALL USER_CHARGES N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 1.8049 5.1732 1.8010 C.3 1 <0> -0.1696 2 C2 1.5369 3.7080 1.5720 C.2 1 <0> 0.5138 3 O1 1.1779 3.0059 2.4934 O.2 1 <0> -0.5140 4 N1 1.6962 3.1779 0.3431 N.am 1 <0> -0.7281 5 C3 1.4357 1.7535 0.1204 C.3 1 <0> 0.0947 6 H1 1.7345 1.1855 1.0014 H 1 <0> 0.1148 7 C4 2.2340 1.2710 -1.0946 C.3 1 <0> 0.1077 8 H2 1.9715 1.8719 -1.9654 H 1 <0> 0.0733 9 C5 1.8940 -0.1980 -1.3645 C.3 1 <0> 0.0750 10 H3 2.2022 -0.8063 -0.5141 H 1 <0> 0.0991 11 C6 0.3832 -0.3346 -1.5703 C.3 1 <0> 0.0873 12 H4 0.0822 0.2408 -2.4458 H 1 <0> 0.0819 13 O2 -0.3001 0.1602 -0.4169 O.3 1 <0> -0.3835 14 C7 -0.0574 1.5415 -0.1428 C.3 1 <0> 0.2599 15 H5 -0.3642 2.1415 -0.9996 H 1 <0> 0.0557 16 O3 -0.8052 1.9375 1.0087 O.3 1 <0> -0.5180 17 C8 0.0278 -1.8078 -1.7811 C.3 1 <0> 0.0809 18 O4 -1.3657 -1.9242 -2.0754 O.3 1 <0> -0.5604 19 O5 2.5779 -0.6384 -2.5394 O.3 1 <0> -0.3408 20 C9 3.0848 -1.9715 -2.4516 C.3 1 <0> 0.2235 21 H6 2.2889 -2.6425 -2.1284 H 1 <0> 0.0624 22 C10 3.5993 -2.4135 -3.8241 C.3 1 <0> 0.0609 23 H7 4.3661 -1.7188 -4.1667 H 1 <0> 0.0917 24 C11 4.1955 -3.8198 -3.7086 C.3 1 <0> 0.0857 25 H8 3.4164 -4.5231 -3.4144 H 1 <0> 0.0741 26 C12 5.3018 -3.8080 -2.6492 C.3 1 <0> 0.0872 27 H9 5.6941 -4.8168 -2.5209 H 1 <0> 0.0857 28 C13 4.7216 -3.3121 -1.3221 C.3 1 <0> 0.1087 29 H10 3.9474 -4.0008 -0.9839 H 1 <0> 0.0834 30 O6 4.1562 -2.0127 -1.5068 O.3 1 <0> -0.3631 31 C14 5.8339 -3.2403 -0.2740 C.3 1 <0> 0.0895 32 O7 5.2729 -2.8899 0.9927 O.3 1 <0> -0.5670 33 O8 6.3540 -2.9360 -3.0673 O.3 1 <0> -0.5442 34 O9 4.7425 -4.2121 -4.9691 O.3 1 <0> -0.5544 35 O10 2.5173 -2.4287 -4.7574 O.3 1 <0> -0.5597 36 O11 3.6327 1.3973 -0.8307 O.3 1 <0> -0.5313 37 H11 2.1152 5.6365 0.8645 H 1 <0> 0.0745 38 H12 0.8970 5.6564 2.1622 H 1 <0> 0.0962 39 H13 2.5961 5.2863 2.5421 H 1 <0> 0.0961 40 H14 1.9834 3.7394 -0.3939 H 1 <0> 0.3990 41 H15 -1.7614 1.8293 0.9130 H 1 <0> 0.3852 42 H16 0.6093 -2.2065 -2.6123 H 1 <0> 0.0691 43 H17 0.2561 -2.3697 -0.8754 H 1 <0> 0.0574 44 H18 -1.6623 -2.8330 -2.2211 H 1 <0> 0.3850 45 H19 6.3248 -4.2105 -0.1981 H 1 <0> 0.0647 46 H20 6.5633 -2.4861 -0.5694 H 1 <0> 0.0697 47 H21 5.9223 -2.8261 1.7063 H 1 <0> 0.3850 48 H22 6.7647 -3.1889 -3.9053 H 1 <0> 0.3885 49 H23 4.0964 -4.2350 -5.6882 H 1 <0> 0.3953 50 H24 2.0888 -1.5701 -4.8768 H 1 <0> 0.3928 51 H25 3.9188 2.3034 -0.6508 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 35 1 36 24 25 1 37 24 26 1 38 24 34 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 45 1 47 31 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC72399573 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5963 2.4965 -4.0090 C.3 1 <0> -0.1677 2 C2 -1.9688 1.1650 -3.6858 C.2 1 <0> 0.5157 3 O1 -1.0000 0.7841 -4.3080 O.2 1 <0> -0.5434 4 N1 -2.4843 0.3974 -2.7052 N.am 1 <0> -0.7018 5 C3 -1.8097 -0.8431 -2.3148 C.3 1 <0> 0.0976 6 H1 -1.3231 -1.2826 -3.1855 H 1 <0> 0.1042 7 C4 -2.8374 -1.8289 -1.7506 C.3 1 <0> 0.0796 8 H2 -2.3442 -2.7697 -1.5061 H 1 <0> 0.0862 9 C5 -3.4594 -1.2322 -0.4844 C.3 1 <0> 0.0687 10 H3 -4.1518 -1.9505 -0.0453 H 1 <0> 0.1021 11 C6 -2.3481 -0.9136 0.5192 C.3 1 <0> 0.1100 12 H4 -1.8396 -1.8349 0.8031 H 1 <0> 0.0825 13 O2 -1.4104 -0.0165 -0.0792 O.3 1 <0> -0.3803 14 C7 -0.7611 -0.5392 -1.2416 C.3 1 <0> 0.2571 15 H5 -0.2318 -1.4557 -0.9808 H 1 <0> 0.0565 16 O3 0.1693 0.4224 -1.7432 O.3 1 <0> -0.5209 17 C8 -2.9555 -0.2619 1.7632 C.3 1 <0> 0.0933 18 O4 -1.9353 -0.0654 2.7443 O.3 1 <0> -0.5678 19 O5 -4.1624 -0.0333 -0.8170 O.3 1 <0> -0.3300 20 C9 -5.5669 -0.2165 -1.0058 C.3 1 <0> 0.2469 21 H6 -5.7359 -1.0343 -1.7063 H 1 <0> 0.0842 22 C10 -6.1788 1.0702 -1.5660 C.3 1 <0> 0.0996 23 H7 -5.7442 1.2852 -2.5423 H 1 <0> 0.1068 24 C11 -7.6928 0.8863 -1.7090 C.3 1 <0> 0.0774 25 H8 -7.8974 0.0924 -2.4273 H 1 <0> 0.0762 26 C12 -8.2810 0.5082 -0.3461 C.3 1 <0> 0.0712 27 H9 -9.3498 0.3214 -0.4499 H 1 <0> 0.0966 28 C13 -7.5879 -0.7567 0.1670 C.3 1 <0> 0.1127 29 H10 -7.7836 -1.5817 -0.5180 H 1 <0> 0.0826 30 O6 -6.1796 -0.5278 0.2471 O.3 1 <0> -0.3790 31 C14 -8.1279 -1.1071 1.5550 C.3 1 <0> 0.0937 32 O7 -7.5632 -2.3466 1.9869 O.3 1 <0> -0.5681 33 O8 -8.0707 1.5777 0.5780 O.3 1 <0> -0.3200 34 C15 -9.1991 2.4402 0.7354 C.3 1 <0> 0.2532 35 H11 -9.5259 2.7934 -0.2426 H 1 <0> 0.0807 36 C16 -8.8092 3.6373 1.6064 C.3 1 <0> 0.1405 37 H12 -8.0277 4.2111 1.1083 H 1 <0> 0.1103 38 C17 -10.0389 4.5254 1.8202 C.3 1 <0> 0.1010 39 H13 -10.3747 4.9200 0.8613 H 1 <0> 0.0766 40 C18 -11.1565 3.6880 2.4495 C.3 1 <0> 0.0483 41 H14 -12.0537 4.2981 2.5543 H 1 <0> 0.0718 42 C19 -11.4558 2.4890 1.5459 C.3 1 <0> 0.0726 43 H15 -11.8123 2.8429 0.5786 H 1 <0> 0.0770 44 O9 -10.2637 1.7226 1.3630 O.3 1 <0> -0.3839 45 C20 -12.5297 1.6150 2.1969 C.3 1 <0> 0.0827 46 O10 -12.8926 0.5611 1.3027 O.3 1 <0> -0.5619 47 O11 -10.7403 3.2259 3.7361 O.3 1 <0> -0.5318 48 O12 -9.7017 5.6072 2.6907 O.3 1 <0> -0.5272 49 N2 -8.3168 3.1608 2.9013 N.am 1 <0> -0.6886 50 C21 -7.4259 3.8962 3.5955 C.2 1 <0> 0.5211 51 O13 -6.9622 4.9055 3.1085 O.2 1 <0> -0.5404 52 C22 -7.0059 3.4643 4.9769 C.3 1 <0> -0.1663 53 O14 -8.2817 2.1062 -2.1640 O.3 1 <0> -0.5476 54 N3 -5.9035 2.1815 -0.6521 N.am 1 <0> -0.6905 55 C23 -5.7628 3.4320 -1.1348 C.2 1 <0> 0.5237 56 O15 -5.7734 3.6245 -2.3322 O.2 1 <0> -0.5558 57 C24 -5.5924 4.5910 -0.1868 C.3 1 <0> -0.1724 58 O16 -3.8587 -2.0631 -2.7223 O.3 1 <0> -0.5508 59 H16 -1.9952 3.0085 -4.7604 H 1 <0> 0.0881 60 H17 -3.6035 2.3394 -4.3948 H 1 <0> 0.0842 61 H18 -2.6439 3.1045 -3.1057 H 1 <0> 0.0833 62 H19 -3.3020 0.6663 -2.2580 H 1 <0> 0.4098 63 H20 0.8638 0.6628 -1.1147 H 1 <0> 0.3847 64 H21 -3.3905 0.7005 1.4935 H 1 <0> 0.0645 65 H22 -3.7315 -0.9099 2.1707 H 1 <0> 0.0665 66 H23 -2.2494 0.3448 3.5617 H 1 <0> 0.3830 67 H24 -7.8581 -0.3200 2.2591 H 1 <0> 0.0652 68 H25 -9.2132 -1.1982 1.5103 H 1 <0> 0.0658 69 H26 -7.8618 -2.6315 2.8614 H 1 <0> 0.3830 70 H27 -12.1402 1.1891 3.1216 H 1 <0> 0.0589 71 H28 -13.4075 2.2222 2.4181 H 1 <0> 0.0639 72 H29 -13.5708 -0.0339 1.6507 H 1 <0> 0.3848 73 H30 -11.4009 2.6876 4.1933 H 1 <0> 0.3712 74 H31 -10.4354 6.2111 2.8701 H 1 <0> 0.3766 75 H32 -8.6320 2.3161 3.2591 H 1 <0> 0.4039 76 H33 -7.4543 2.4979 5.2074 H 1 <0> 0.0697 77 H34 -5.9199 3.3797 5.0166 H 1 <0> 0.0877 78 H35 -7.3397 4.2029 5.7057 H 1 <0> 0.0906 79 H36 -7.9494 2.4078 -3.0206 H 1 <0> 0.3899 80 H37 -5.8225 2.0174 0.3005 H 1 <0> 0.4099 81 H38 -4.7477 4.3982 0.4746 H 1 <0> 0.0829 82 H39 -5.4076 5.5019 -0.7561 H 1 <0> 0.0885 83 H40 -6.4986 4.7111 0.4069 H 1 <0> 0.0909 84 H41 -3.5332 -2.4356 -3.5532 H 1 <0> 0.3881 @BOND 1 1 2 1 2 1 59 1 3 1 60 1 4 1 61 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 62 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 58 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 63 1 25 17 18 1 26 17 64 1 27 17 65 1 28 18 66 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 54 1 36 24 25 1 37 24 26 1 38 24 53 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 67 1 47 31 68 1 48 32 69 1 49 33 34 1 50 34 35 1 51 34 44 1 52 34 36 1 53 36 37 1 54 36 38 1 55 36 49 1 56 38 39 1 57 38 40 1 58 38 48 1 59 40 41 1 60 40 42 1 61 40 47 1 62 42 43 1 63 42 44 1 64 42 45 1 65 45 46 1 66 45 70 1 67 45 71 1 68 46 72 1 69 47 73 1 70 48 74 1 71 49 50 am 72 49 75 1 73 50 51 2 74 50 52 1 75 52 76 1 76 52 77 1 77 52 78 1 78 53 79 1 79 54 55 am 80 54 80 1 81 55 56 2 82 55 57 1 83 57 81 1 84 57 82 1 85 57 83 1 86 58 84 1 @MOLECULE ZINC72399574 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2625 0.5929 2.8483 C.3 1 <0> -0.1729 2 C2 -1.3950 -0.5924 2.5110 C.2 1 <0> 0.5106 3 O1 -0.3431 -0.7587 3.0913 O.2 1 <0> -0.5083 4 N1 -1.7882 -1.4675 1.5645 N.am 1 <0> -0.7329 5 C3 -0.9449 -2.6197 1.2365 C.3 1 <0> 0.0983 6 H1 -0.4490 -2.9768 2.1391 H 1 <0> 0.1200 7 C4 -1.8121 -3.7389 0.6520 C.3 1 <0> 0.0846 8 H2 -2.3474 -3.3669 -0.2216 H 1 <0> 0.0745 9 C5 -0.9103 -4.9070 0.2413 C.3 1 <0> 0.0702 10 H3 -1.5129 -5.6855 -0.2264 H 1 <0> 0.1010 11 C6 0.1396 -4.4056 -0.7537 C.3 1 <0> 0.1100 12 H4 -0.3569 -4.0393 -1.6522 H 1 <0> 0.0813 13 O2 0.8904 -3.3455 -0.1583 O.3 1 <0> -0.3797 14 C7 0.1073 -2.2063 0.2042 C.3 1 <0> 0.2632 15 H5 -0.3888 -1.8105 -0.6820 H 1 <0> 0.0479 16 O3 0.9556 -1.2019 0.7643 O.3 1 <0> -0.5187 17 C8 1.0816 -5.5533 -1.1232 C.3 1 <0> 0.0924 18 O4 1.9966 -5.1136 -2.1289 O.3 1 <0> -0.5681 19 O5 -0.2592 -5.4371 1.3977 O.3 1 <0> -0.3182 20 C9 -0.9166 -6.5716 1.9660 C.3 1 <0> 0.2462 21 H6 -1.9716 -6.3427 2.1166 H 1 <0> 0.0785 22 C10 -0.2715 -6.9146 3.3113 C.3 1 <0> 0.0972 23 H7 -0.4040 -6.0816 4.0018 H 1 <0> 0.1156 24 C11 -0.9412 -8.1668 3.8854 C.3 1 <0> 0.0782 25 H8 -1.9948 -7.9621 4.0758 H 1 <0> 0.0787 26 C12 -0.8161 -9.3092 2.8726 C.3 1 <0> 0.0703 27 H9 -1.3381 -10.1888 3.2493 H 1 <0> 0.0978 28 C13 -1.4402 -8.8737 1.5443 C.3 1 <0> 0.1119 29 H10 -2.5020 -8.6751 1.6893 H 1 <0> 0.0825 30 O6 -0.7925 -7.6870 1.0813 O.3 1 <0> -0.3815 31 C14 -1.2660 -9.9871 0.5094 C.3 1 <0> 0.0934 32 O7 -1.9379 -9.6242 -0.6984 O.3 1 <0> -0.5678 33 O8 0.5640 -9.6218 2.6735 O.3 1 <0> -0.3273 34 C15 1.0297 -10.7222 3.4573 C.3 1 <0> 0.2537 35 H11 0.7630 -10.5629 4.5021 H 1 <0> 0.0832 36 C16 2.5513 -10.8322 3.3298 C.3 1 <0> 0.1424 37 H12 3.0162 -9.9297 3.7267 H 1 <0> 0.1089 38 C17 3.0358 -12.0493 4.1237 C.3 1 <0> 0.1020 39 H13 2.8101 -11.9085 5.1807 H 1 <0> 0.0767 40 C18 2.3174 -13.3001 3.6084 C.3 1 <0> 0.0479 41 H14 2.6150 -14.1627 4.2046 H 1 <0> 0.0723 42 C19 0.8048 -13.0949 3.7252 C.3 1 <0> 0.0721 43 H15 0.5351 -12.9668 4.7735 H 1 <0> 0.0776 44 O9 0.4251 -11.9298 2.9899 O.3 1 <0> -0.3833 45 C20 0.0788 -14.3160 3.1571 C.3 1 <0> 0.0827 46 O10 -1.3272 -14.1766 3.3712 O.3 1 <0> -0.5618 47 O11 2.6662 -13.5218 2.2405 O.3 1 <0> -0.5324 48 O12 4.4463 -12.2013 3.9522 O.3 1 <0> -0.5251 49 N2 2.9142 -10.9900 1.9193 N.am 1 <0> -0.6890 50 C21 4.0767 -10.4841 1.4618 C.2 1 <0> 0.5176 51 O13 4.8588 -9.9690 2.2324 O.2 1 <0> -0.5382 52 C22 4.4047 -10.5586 -0.0071 C.3 1 <0> -0.1673 53 O14 -0.2977 -8.5359 5.1068 O.3 1 <0> -0.5495 54 N3 1.1585 -7.1675 3.1182 N.am 1 <0> -0.6929 55 C23 2.0679 -6.4750 3.8323 C.2 1 <0> 0.5197 56 O15 1.7030 -5.7144 4.7037 O.2 1 <0> -0.5533 57 C24 3.5379 -6.6457 3.5481 C.3 1 <0> -0.1702 58 O16 -2.7502 -4.1799 1.6356 O.3 1 <0> -0.5484 59 H16 -1.7840 1.1825 3.6303 H 1 <0> 0.0931 60 H17 -2.3972 1.2092 1.9595 H 1 <0> 0.0865 61 H18 -3.2337 0.2441 3.1993 H 1 <0> 0.0861 62 H19 -2.6295 -1.3345 1.1003 H 1 <0> 0.3958 63 H20 1.6476 -0.8921 0.1642 H 1 <0> 0.3830 64 H21 1.6366 -5.8667 -0.2390 H 1 <0> 0.0663 65 H22 0.4997 -6.3929 -1.5034 H 1 <0> 0.0669 66 H23 2.6253 -5.7915 -2.4121 H 1 <0> 0.3829 67 H24 -0.2049 -10.1311 0.3057 H 1 <0> 0.0654 68 H25 -1.6905 -10.9132 0.8971 H 1 <0> 0.0654 69 H26 -1.8693 -10.2854 -1.4006 H 1 <0> 0.3824 70 H27 0.2777 -14.3922 2.0881 H 1 <0> 0.0590 71 H28 0.4351 -15.2161 3.6580 H 1 <0> 0.0641 72 H29 -1.8515 -14.9165 3.0355 H 1 <0> 0.3847 73 H30 2.2462 -14.2996 1.8485 H 1 <0> 0.3715 74 H31 4.8215 -12.9546 4.4285 H 1 <0> 0.3755 75 H32 2.3179 -11.4586 1.3145 H 1 <0> 0.4049 76 H33 3.5531 -10.9699 -0.5492 H 1 <0> 0.0702 77 H34 4.6250 -9.5589 -0.3814 H 1 <0> 0.0897 78 H35 5.2731 -11.2009 -0.1534 H 1 <0> 0.0899 79 H36 -0.3337 -7.8543 5.7918 H 1 <0> 0.3886 80 H37 1.4509 -7.8335 2.4764 H 1 <0> 0.4107 81 H38 3.7291 -6.4500 2.4929 H 1 <0> 0.0833 82 H39 4.1095 -5.9451 4.1569 H 1 <0> 0.0890 83 H40 3.8385 -7.6654 3.7887 H 1 <0> 0.0886 84 H41 -3.3499 -3.4875 1.9455 H 1 <0> 0.3824 @BOND 1 1 2 1 2 1 59 1 3 1 60 1 4 1 61 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 62 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 58 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 63 1 25 17 18 1 26 17 64 1 27 17 65 1 28 18 66 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 54 1 36 24 25 1 37 24 26 1 38 24 53 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 67 1 47 31 68 1 48 32 69 1 49 33 34 1 50 34 35 1 51 34 44 1 52 34 36 1 53 36 37 1 54 36 38 1 55 36 49 1 56 38 39 1 57 38 40 1 58 38 48 1 59 40 41 1 60 40 42 1 61 40 47 1 62 42 43 1 63 42 44 1 64 42 45 1 65 45 46 1 66 45 70 1 67 45 71 1 68 46 72 1 69 47 73 1 70 48 74 1 71 49 50 am 72 49 75 1 73 50 51 2 74 50 52 1 75 52 76 1 76 52 77 1 77 52 78 1 78 53 79 1 79 54 55 am 80 54 80 1 81 55 56 2 82 55 57 1 83 57 81 1 84 57 82 1 85 57 83 1 86 58 84 1 @MOLECULE ZINC72399575 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8184 2.5925 -4.1075 C.3 1 <0> -0.1683 2 C2 -2.0943 1.2995 -3.8340 C.2 1 <0> 0.5163 3 O1 -1.1984 0.9392 -4.5678 O.2 1 <0> -0.5376 4 N1 -2.4423 0.5435 -2.7739 N.am 1 <0> -0.7113 5 C3 -1.6666 -0.6542 -2.4422 C.3 1 <0> 0.0982 6 H1 -1.2790 -1.1021 -3.3572 H 1 <0> 0.1047 7 C4 -2.5656 -1.6624 -1.7197 C.3 1 <0> 0.0781 8 H2 -3.4270 -1.8965 -2.3452 H 1 <0> 0.0755 9 C5 -3.0424 -1.0499 -0.3992 C.3 1 <0> 0.0657 10 H3 -3.6378 -1.7812 0.1475 H 1 <0> 0.1055 11 C6 -1.8246 -0.6523 0.4391 C.3 1 <0> 0.1177 12 H4 -1.2419 -1.5418 0.6783 H 1 <0> 0.0903 13 O2 -1.0153 0.2623 -0.3030 O.3 1 <0> -0.3835 14 C7 -0.5011 -0.2716 -1.5263 C.3 1 <0> 0.2605 15 H5 0.0989 -1.1562 -1.3128 H 1 <0> 0.0617 16 O3 0.3108 0.7104 -2.1732 O.3 1 <0> -0.5250 17 C8 -2.2924 0.0148 1.7341 C.3 1 <0> 0.0901 18 O4 -1.1626 0.2827 2.5669 O.3 1 <0> -0.5669 19 O5 -3.8366 0.1071 -0.6686 O.3 1 <0> -0.3280 20 C9 -5.2254 -0.1721 -0.8565 C.3 1 <0> 0.2397 21 H6 -5.3404 -0.9589 -1.6020 H 1 <0> 0.0692 22 C10 -5.9404 1.0939 -1.3358 C.3 1 <0> 0.0982 23 H7 -5.5357 1.3973 -2.3014 H 1 <0> 0.1078 24 C11 -7.4376 0.8029 -1.4770 C.3 1 <0> 0.0769 25 H8 -7.5902 0.0383 -2.2388 H 1 <0> 0.0766 26 C12 -7.9783 0.3031 -0.1338 C.3 1 <0> 0.0706 27 H9 -9.0311 0.0411 -0.2397 H 1 <0> 0.0987 28 C13 -7.1846 -0.9323 0.2991 C.3 1 <0> 0.1108 29 H10 -7.3254 -1.7291 -0.4312 H 1 <0> 0.0835 30 O6 -5.7970 -0.6010 0.3810 O.3 1 <0> -0.3727 31 C14 -7.6790 -1.4023 1.6686 C.3 1 <0> 0.0934 32 O7 -7.0187 -2.6195 2.0214 O.3 1 <0> -0.5680 33 O8 -7.8385 1.3307 0.8493 O.3 1 <0> -0.3203 34 C15 -9.0252 2.0984 1.0605 C.3 1 <0> 0.2531 35 H11 -9.3815 2.4867 0.1064 H 1 <0> 0.0813 36 C16 -8.7177 3.2645 2.0035 C.3 1 <0> 0.1403 37 H12 -7.9820 3.9226 1.5412 H 1 <0> 0.1106 38 C17 -10.0069 4.0469 2.2726 C.3 1 <0> 0.1010 39 H13 -10.3751 4.4747 1.3401 H 1 <0> 0.0768 40 C18 -11.0583 3.0942 2.8498 C.3 1 <0> 0.0481 41 H14 -11.9964 3.6304 2.9927 H 1 <0> 0.0721 42 C19 -11.2753 1.9346 1.8741 C.3 1 <0> 0.0727 43 H15 -11.6612 2.3208 0.9306 H 1 <0> 0.0772 44 O9 -10.0322 1.2687 1.6433 O.3 1 <0> -0.3840 45 C20 -12.2803 0.9472 2.4705 C.3 1 <0> 0.0825 46 O10 -12.5712 -0.0731 1.5132 O.3 1 <0> -0.5621 47 O11 -10.6033 2.5849 4.1050 O.3 1 <0> -0.5319 48 O12 -9.7438 5.0946 3.2081 O.3 1 <0> -0.5274 49 N2 -8.1857 2.7459 3.2661 N.am 1 <0> -0.6888 50 C21 -7.3387 3.4955 3.9990 C.2 1 <0> 0.5213 51 O13 -6.9454 4.5599 3.5709 O.2 1 <0> -0.5408 52 C22 -6.8802 3.0110 5.3504 C.3 1 <0> -0.1665 53 O14 -8.1233 1.9981 -1.8554 O.3 1 <0> -0.5457 54 N3 -5.7391 2.1687 -0.3609 N.am 1 <0> -0.6906 55 C23 -5.6916 3.4513 -0.7722 C.2 1 <0> 0.5248 56 O15 -5.7236 3.7099 -1.9567 O.2 1 <0> -0.5550 57 C24 -5.5986 4.5641 0.2398 C.3 1 <0> -0.1721 58 O16 -1.8277 -2.8573 -1.4556 O.3 1 <0> -0.5487 59 H16 -2.3442 3.1044 -4.9449 H 1 <0> 0.0900 60 H17 -3.8591 2.3812 -4.3531 H 1 <0> 0.0837 61 H18 -2.7756 3.2272 -3.2224 H 1 <0> 0.0861 62 H19 -3.2062 0.7925 -2.2305 H 1 <0> 0.4061 63 H20 1.0701 1.0001 -1.6493 H 1 <0> 0.3842 64 H21 -2.7999 0.9502 1.4981 H 1 <0> 0.0625 65 H22 -2.9801 -0.6496 2.2572 H 1 <0> 0.0639 66 H23 -1.3850 0.7065 3.4072 H 1 <0> 0.3819 67 H24 -7.4587 -0.6397 2.4157 H 1 <0> 0.0662 68 H25 -8.7551 -1.5712 1.6282 H 1 <0> 0.0671 69 H26 -7.2840 -2.9763 2.8802 H 1 <0> 0.3841 70 H27 -11.8565 0.4943 3.3668 H 1 <0> 0.0590 71 H28 -13.1983 1.4749 2.7294 H 1 <0> 0.0642 72 H29 -13.2032 -0.7357 1.8243 H 1 <0> 0.3850 73 H30 -11.2212 1.9733 4.5286 H 1 <0> 0.3715 74 H31 -10.5180 5.6319 3.4249 H 1 <0> 0.3769 75 H32 -8.4431 1.8631 3.5747 H 1 <0> 0.4041 76 H33 -7.2631 2.0055 5.5249 H 1 <0> 0.0698 77 H34 -5.7907 2.9953 5.3803 H 1 <0> 0.0880 78 H35 -7.2552 3.6819 6.1233 H 1 <0> 0.0908 79 H36 -7.8257 2.3731 -2.6956 H 1 <0> 0.3904 80 H37 -5.6401 1.9573 0.5805 H 1 <0> 0.4114 81 H38 -4.7394 4.3943 0.8886 H 1 <0> 0.0836 82 H39 -5.4810 5.5165 -0.2772 H 1 <0> 0.0893 83 H40 -6.5083 4.5864 0.8399 H 1 <0> 0.0912 84 H41 -1.4901 -3.2946 -2.2492 H 1 <0> 0.3924 @BOND 1 1 2 1 2 1 59 1 3 1 60 1 4 1 61 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 62 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 58 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 63 1 25 17 18 1 26 17 64 1 27 17 65 1 28 18 66 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 54 1 36 24 25 1 37 24 26 1 38 24 53 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 67 1 47 31 68 1 48 32 69 1 49 33 34 1 50 34 35 1 51 34 44 1 52 34 36 1 53 36 37 1 54 36 38 1 55 36 49 1 56 38 39 1 57 38 40 1 58 38 48 1 59 40 41 1 60 40 42 1 61 40 47 1 62 42 43 1 63 42 44 1 64 42 45 1 65 45 46 1 66 45 70 1 67 45 71 1 68 46 72 1 69 47 73 1 70 48 74 1 71 49 50 am 72 49 75 1 73 50 51 2 74 50 52 1 75 52 76 1 76 52 77 1 77 52 78 1 78 53 79 1 79 54 55 am 80 54 80 1 81 55 56 2 82 55 57 1 83 57 81 1 84 57 82 1 85 57 83 1 86 58 84 1 @MOLECULE ZINC72399576 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0046 0.1474 3.0567 C.3 1 <0> -0.1731 2 C2 -1.9762 -0.8914 2.6901 C.2 1 <0> 0.5109 3 O1 -0.9392 -0.9649 3.3147 O.2 1 <0> -0.5088 4 N1 -2.2088 -1.7387 1.6682 N.am 1 <0> -0.7309 5 C3 -1.2091 -2.7486 1.3118 C.3 1 <0> 0.0991 6 H1 -0.7128 -3.1043 2.2148 H 1 <0> 0.1175 7 C4 -1.8961 -3.9233 0.6087 C.3 1 <0> 0.0787 8 H2 -2.5944 -4.4015 1.2957 H 1 <0> 0.0757 9 C5 -0.8326 -4.9355 0.1721 C.3 1 <0> 0.0692 10 H3 -1.3072 -5.7481 -0.3778 H 1 <0> 0.1042 11 C6 0.1877 -4.2352 -0.7292 C.3 1 <0> 0.1174 12 H4 -0.3106 -3.8707 -1.6275 H 1 <0> 0.0895 13 O2 0.7666 -3.1344 -0.0254 O.3 1 <0> -0.3828 14 C7 -0.1734 -2.1323 0.3678 C.3 1 <0> 0.2664 15 H5 -0.6756 -1.7395 -0.5163 H 1 <0> 0.0538 16 O3 0.5110 -1.0718 1.0380 O.3 1 <0> -0.5226 17 C8 1.2865 -5.2251 -1.1212 C.3 1 <0> 0.0894 18 O4 2.1805 -4.6027 -2.0461 O.3 1 <0> -0.5672 19 O5 -0.1717 -5.4611 1.3250 O.3 1 <0> -0.3180 20 C9 -0.8293 -6.5875 1.9088 C.3 1 <0> 0.2407 21 H6 -1.8803 -6.3498 2.0733 H 1 <0> 0.0626 22 C10 -0.1675 -6.9281 3.2466 C.3 1 <0> 0.0963 23 H7 -0.2840 -6.0905 3.9343 H 1 <0> 0.1169 24 C11 -0.8383 -8.1722 3.8371 C.3 1 <0> 0.0780 25 H8 -1.8875 -7.9585 4.0414 H 1 <0> 0.0785 26 C12 -0.7363 -9.3209 2.8289 C.3 1 <0> 0.0697 27 H9 -1.2594 -10.1944 3.2179 H 1 <0> 0.0994 28 C13 -1.3761 -8.8878 1.5072 C.3 1 <0> 0.1103 29 H10 -2.4343 -8.6805 1.6664 H 1 <0> 0.0831 30 O6 -0.7263 -7.7085 1.0286 O.3 1 <0> -0.3755 31 C14 -1.2251 -10.0080 0.4761 C.3 1 <0> 0.0932 32 O7 -1.9133 -9.6474 -0.7232 O.3 1 <0> -0.5678 33 O8 0.6385 -9.6449 2.6118 O.3 1 <0> -0.3270 34 C15 1.1066 -10.7459 3.3933 C.3 1 <0> 0.2538 35 H11 0.8571 -10.5798 4.4413 H 1 <0> 0.0833 36 C16 2.6251 -10.8694 3.2434 C.3 1 <0> 0.1422 37 H12 3.1036 -9.9693 3.6293 H 1 <0> 0.1092 38 C17 3.1112 -12.0871 4.0353 C.3 1 <0> 0.1020 39 H13 2.9027 -11.9399 5.0950 H 1 <0> 0.0768 40 C18 2.3745 -13.3340 3.5365 C.3 1 <0> 0.0477 41 H14 2.6738 -14.1966 4.1319 H 1 <0> 0.0725 42 C19 0.8656 -13.1154 3.6751 C.3 1 <0> 0.0722 43 H15 0.6130 -12.9805 4.7268 H 1 <0> 0.0777 44 O9 0.4848 -11.9503 2.9405 O.3 1 <0> -0.3834 45 C20 0.1208 -14.3327 3.1235 C.3 1 <0> 0.0826 46 O10 -1.2805 -14.1803 3.3581 O.3 1 <0> -0.5621 47 O11 2.7008 -13.5646 2.1644 O.3 1 <0> -0.5325 48 O12 4.5176 -12.2519 3.8432 O.3 1 <0> -0.5253 49 N2 2.9653 -11.0364 1.8283 N.am 1 <0> -0.6891 50 C21 4.1217 -10.5362 1.3496 C.2 1 <0> 0.5178 51 O13 4.9170 -10.0182 2.1047 O.2 1 <0> -0.5386 52 C22 4.4264 -10.6204 -0.1239 C.3 1 <0> -0.1674 53 O14 -0.1801 -8.5395 5.0511 O.3 1 <0> -0.5478 54 N3 1.2576 -7.1929 3.0345 N.am 1 <0> -0.6928 55 C23 2.1819 -6.5144 3.7429 C.2 1 <0> 0.5203 56 O15 1.8347 -5.7585 4.6255 O.2 1 <0> -0.5521 57 C24 3.6467 -6.6952 3.4385 C.3 1 <0> -0.1704 58 O16 -2.6040 -3.4466 -0.5375 O.3 1 <0> -0.5498 59 H16 -2.6428 0.7349 3.9005 H 1 <0> 0.0938 60 H17 -3.1774 0.8042 2.2041 H 1 <0> 0.0875 61 H18 -3.9373 -0.3456 3.3305 H 1 <0> 0.0860 62 H19 -3.0382 -1.6799 1.1686 H 1 <0> 0.3928 63 H20 1.1836 -0.6347 0.4980 H 1 <0> 0.3826 64 H21 1.8375 -5.5276 -0.2307 H 1 <0> 0.0641 65 H22 0.8363 -6.1025 -1.5855 H 1 <0> 0.0642 66 H23 2.9041 -5.1736 -2.3386 H 1 <0> 0.3819 67 H24 -0.1683 -10.1601 0.2569 H 1 <0> 0.0663 68 H25 -1.6495 -10.9292 0.8756 H 1 <0> 0.0665 69 H26 -1.8599 -10.3130 -1.4227 H 1 <0> 0.3836 70 H27 0.3029 -14.4152 2.0520 H 1 <0> 0.0592 71 H28 0.4770 -15.2336 3.6230 H 1 <0> 0.0643 72 H29 -1.8161 -14.9172 3.0336 H 1 <0> 0.3849 73 H30 2.2683 -14.3405 1.7823 H 1 <0> 0.3717 74 H31 4.8936 -13.0063 4.3172 H 1 <0> 0.3759 75 H32 2.3584 -11.5071 1.2358 H 1 <0> 0.4051 76 H33 3.5655 -11.0329 -0.6499 H 1 <0> 0.0703 77 H34 4.6432 -9.6235 -0.5076 H 1 <0> 0.0898 78 H35 5.2909 -11.2657 -0.2798 H 1 <0> 0.0901 79 H36 -0.2011 -7.8540 5.7329 H 1 <0> 0.3893 80 H37 1.5360 -7.8565 2.3841 H 1 <0> 0.4119 81 H38 3.8262 -6.4918 2.3828 H 1 <0> 0.0838 82 H39 4.2319 -6.0050 4.0461 H 1 <0> 0.0898 83 H40 3.9414 -7.7195 3.6664 H 1 <0> 0.0895 84 H41 -3.2899 -2.7962 -0.3337 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 59 1 3 1 60 1 4 1 61 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 62 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 58 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 63 1 25 17 18 1 26 17 64 1 27 17 65 1 28 18 66 1 29 19 20 1 30 20 21 1 31 20 30 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 54 1 36 24 25 1 37 24 26 1 38 24 53 1 39 26 27 1 40 26 28 1 41 26 33 1 42 28 29 1 43 28 30 1 44 28 31 1 45 31 32 1 46 31 67 1 47 31 68 1 48 32 69 1 49 33 34 1 50 34 35 1 51 34 44 1 52 34 36 1 53 36 37 1 54 36 38 1 55 36 49 1 56 38 39 1 57 38 40 1 58 38 48 1 59 40 41 1 60 40 42 1 61 40 47 1 62 42 43 1 63 42 44 1 64 42 45 1 65 45 46 1 66 45 70 1 67 45 71 1 68 46 72 1 69 47 73 1 70 48 74 1 71 49 50 am 72 49 75 1 73 50 51 2 74 50 52 1 75 52 76 1 76 52 77 1 77 52 78 1 78 53 79 1 79 54 55 am 80 54 80 1 81 55 56 2 82 55 57 1 83 57 81 1 84 57 82 1 85 57 83 1 86 58 84 1 @MOLECULE ZINC00037858 21 21 0 0 0 SMALL USER_CHARGES 2-acetamidobenzoic acid @ATOM 1 C1 1.1991 2.1197 -0.5480 C.3 1 <0> -0.1695 2 C2 -0.0969 1.3508 -0.5597 C.2 1 <0> 0.5060 3 O1 -0.1561 0.2703 -1.1072 O.2 1 <0> -0.5500 4 N1 -1.1918 1.8665 0.0335 N.am 1 <0> -0.6456 5 C3 -2.4127 1.2037 -0.0618 C.ar 1 <0> 0.1707 6 C4 -2.4545 -0.1842 -0.0692 C.ar 1 <0> -0.1419 7 C5 -3.6661 -0.8392 -0.1588 C.ar 1 <0> -0.1074 8 C6 -4.8471 -0.1202 -0.2526 C.ar 1 <0> -0.1567 9 C7 -4.8251 1.2574 -0.2521 C.ar 1 <0> -0.0617 10 C8 -3.6066 1.9349 -0.1566 C.ar 1 <0> -0.1460 11 C9 -3.5757 3.4084 -0.1559 C.2 1 <0> 0.4954 12 O2 -2.5109 3.9938 -0.1717 O.co2 1 <0> -0.6352 13 H1 1.9640 1.5505 -1.0763 H 1 <0> 0.0890 14 H2 1.0558 3.0809 -1.0416 H 1 <0> 0.0924 15 H3 1.5150 2.2837 0.4822 H 1 <0> 0.0863 16 H4 -1.1292 2.6994 0.5267 H 1 <0> 0.4239 17 H5 -1.5383 -0.7518 -0.0006 H 1 <0> 0.1332 18 H6 -3.6936 -1.9188 -0.1604 H 1 <0> 0.1167 19 H7 -5.7895 -0.6424 -0.3268 H 1 <0> 0.1164 20 H8 -5.7483 1.8129 -0.3257 H 1 <0> 0.1324 21 O3 -4.7281 4.1066 -0.1379 O.co2 1 <0> -0.7481 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 17 1 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 1 20 11 12 2 21 11 21 1 @MOLECULE ZINC00895327 21 22 0 0 0 SMALL USER_CHARGES 2-(1H-indol-3-yl)acetaldehyde @ATOM 1 C1 1.1843 1.7793 0.0003 C.ar 1 <0> -0.1427 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0975 3 C3 -1.2186 1.7413 0.0173 C.ar 1 <0> -0.1287 4 C4 -1.2402 3.1323 0.0298 C.ar 1 <0> 0.0945 5 C5 -0.0247 3.8404 0.0215 C.ar 1 <0> -0.1013 6 C6 1.1863 3.1455 0.0067 C.ar 1 <0> -0.0733 7 C7 -0.3836 5.2606 0.0316 C.2 1 <0> -0.1794 8 C8 -1.7243 5.3265 0.0448 C.2 1 <0> 0.0670 9 N1 -2.2533 4.0646 0.0439 N.pl3 1 <0> -0.5930 10 H1 -3.2010 3.8576 0.0517 H 1 <0> 0.4185 11 C9 0.5712 6.4265 0.0280 C.3 1 <0> -0.1012 12 C10 0.9717 6.7434 -1.3898 C.2 1 <0> 0.3506 13 O1 0.8180 7.8590 -1.8257 O.2 1 <0> -0.4640 14 H2 2.1212 1.2423 -0.0112 H 1 <0> 0.1241 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1263 16 H4 -2.1443 1.1850 0.0187 H 1 <0> 0.1206 17 H5 2.1212 3.6861 0.0007 H 1 <0> 0.1233 18 H6 -2.3001 6.2401 0.0542 H 1 <0> 0.1722 19 H7 0.1251 7.2239 0.4345 H 1 <0> 0.0832 20 H8 1.4582 6.1715 0.6078 H 1 <0> 0.1056 21 H9 1.3962 5.9727 -2.0161 H 1 <0> 0.0951 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 18 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 2 22 12 21 1 @MOLECULE ZINC04228290 30 30 0 0 0 SMALL USER_CHARGES N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 2.4234 5.1480 -4.3424 C.3 1 <0> -0.1687 2 C2 0.9809 4.7189 -4.2648 C.2 1 <0> 0.5168 3 O1 0.1044 5.4673 -4.6422 O.2 1 <0> -0.5283 4 N1 0.6649 3.5033 -3.7760 N.am 1 <0> -0.7104 5 C3 -0.7374 3.0861 -3.7005 C.3 1 <0> 0.1353 6 H1 -1.2861 3.4943 -4.5494 H 1 <0> 0.1170 7 C4 -0.8186 1.5567 -3.7263 C.3 1 <0> 0.1116 8 H2 -1.8636 1.2468 -3.7202 H 1 <0> 0.0834 9 C5 -0.1112 0.9979 -2.4879 C.3 1 <0> 0.0443 10 H3 0.9448 1.2661 -2.5195 H 1 <0> 0.0767 11 C6 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0707 12 H4 -1.7986 1.2902 -1.1795 H 1 <0> 0.0804 13 O2 -0.6707 3.0183 -1.2857 O.3 1 <0> -0.3862 14 C7 -1.3548 3.6002 -2.3973 C.3 1 <0> 0.2577 15 H5 -2.4087 3.3244 -2.3607 H 1 <0> 0.0641 16 O3 -1.2322 5.0228 -2.3407 O.3 1 <0> -0.5157 17 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0817 18 O4 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5611 19 O5 -0.2419 -0.4249 -2.4630 O.3 1 <0> -0.5544 20 O6 -0.1789 1.0638 -4.9053 O.3 1 <0> -0.5466 21 H6 3.0609 4.3502 -3.9613 H 1 <0> 0.0718 22 H7 2.6848 5.3578 -5.3796 H 1 <0> 0.0941 23 H8 2.5680 6.0465 -3.7424 H 1 <0> 0.0946 24 H9 1.3659 2.9047 -3.4741 H 1 <0> 0.3982 25 H10 -1.6032 5.4179 -1.5398 H 1 <0> 0.3866 26 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0636 27 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0592 28 H13 -0.2663 1.2624 2.0094 H 1 <0> 0.3855 29 H14 0.1801 -0.8454 -1.7013 H 1 <0> 0.3863 30 H15 -0.1869 0.1000 -4.9835 H 1 <0> 0.3918 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC01586773 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9072 0.3357 -1.6384 C.3 1 <0> -0.1496 2 C2 0.6650 -1.1134 -1.2116 C.3 1 <0> -0.1228 3 C3 1.3655 -1.3759 0.1230 C.3 1 <0> -0.1170 4 C4 1.1234 -2.8251 0.5498 C.3 1 <0> 0.0668 5 O1 1.7777 -3.0702 1.7963 O.3 1 <0> -0.3592 6 C5 1.6619 -4.3080 2.3147 C.2 1 <0> 0.5189 7 O2 1.0232 -5.1560 1.7250 O.2 1 <0> -0.4600 8 C6 2.3127 -4.6345 3.6020 C.ar 1 <0> -0.0803 9 C7 3.6757 -4.4115 3.7739 C.ar 1 <0> -0.0967 10 C8 4.2798 -4.7178 4.9795 C.ar 1 <0> -0.1357 11 C9 3.5377 -5.2462 6.0207 C.ar 1 <0> -0.1155 12 C10 2.1829 -5.4751 5.8687 C.ar 1 <0> -0.0919 13 C11 1.5558 -5.1674 4.6634 C.ar 1 <0> -0.0889 14 C12 0.1073 -5.4037 4.4978 C.2 1 <0> 0.5138 15 O3 -0.5218 -5.9816 5.3726 O.co2 1 <0> -0.6832 16 O4 -0.4628 -5.0214 3.4859 O.co2 1 <0> -0.6610 17 H1 1.9777 0.5076 -1.7501 H 1 <0> 0.0536 18 H2 0.4081 0.5227 -2.5892 H 1 <0> 0.0538 19 H3 0.5082 1.0094 -0.8800 H 1 <0> 0.0550 20 H4 -0.4056 -1.2852 -1.1000 H 1 <0> 0.0662 21 H5 1.0639 -1.7870 -1.9700 H 1 <0> 0.0635 22 H6 2.4361 -1.2041 0.0113 H 1 <0> 0.0693 23 H7 0.9666 -0.7023 0.8814 H 1 <0> 0.0725 24 H8 0.0528 -2.9969 0.6614 H 1 <0> 0.0687 25 H9 1.5223 -3.4987 -0.2086 H 1 <0> 0.0589 26 H10 4.2616 -3.9996 2.9656 H 1 <0> 0.1235 27 H11 5.3378 -4.5437 5.1090 H 1 <0> 0.1216 28 H12 4.0199 -5.4817 6.9580 H 1 <0> 0.1209 29 H13 1.6099 -5.8885 6.6855 H 1 <0> 0.1348 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 6 7 2 16 6 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 26 1 21 10 11 ar 22 10 27 1 23 11 12 ar 24 11 28 1 25 12 13 ar 26 12 29 1 27 13 14 1 28 14 15 2 29 14 16 1 @MOLECULE ZINC02522750 21 20 0 0 0 SMALL USER_CHARGES 2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid @ATOM 1 C1 -1.3311 2.0614 0.0196 C.3 1 <0> -0.1263 2 C2 -0.0160 1.3257 0.0093 C.2 1 <0> -0.0925 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1770 4 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1215 5 C5 1.2858 -0.7222 -0.0141 C.2 1 <0> 0.5403 6 O1 2.3306 -0.0998 -0.0207 O.2 1 <0> -0.5626 7 N1 1.3041 -2.0698 -0.0215 N.am 1 <0> -0.6995 8 C6 2.5826 -2.7849 -0.0376 C.3 1 <0> 0.0746 9 C7 2.3273 -4.2701 -0.0431 C.2 1 <0> 0.4594 10 O2 1.1938 -4.6884 -0.0345 O.co2 1 <0> -0.6361 11 H1 -1.9033 1.7952 -0.8692 H 1 <0> 0.0711 12 H2 -1.8949 1.7855 0.9107 H 1 <0> 0.0721 13 H3 -1.1465 3.1356 0.0245 H 1 <0> 0.0635 14 H4 0.9119 1.8784 0.0034 H 1 <0> 0.1243 15 H5 -1.6146 -0.9557 -1.0154 H 1 <0> 0.0727 16 H6 -1.1445 -1.7285 0.5176 H 1 <0> 0.0696 17 H7 -2.0553 -0.1993 0.5345 H 1 <0> 0.0698 18 H8 0.4707 -2.5662 -0.0162 H 1 <0> 0.4080 19 H9 3.1420 -2.5091 -0.9315 H 1 <0> 0.0735 20 H10 3.1590 -2.5186 0.8484 H 1 <0> 0.0736 21 O3 3.3593 -5.1284 -0.0576 O.co2 1 <0> -0.7569 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 3 4 1 8 3 5 1 9 4 15 1 10 4 16 1 11 4 17 1 12 5 6 2 13 5 7 am 14 7 8 1 15 7 18 1 16 8 9 1 17 8 19 1 18 8 20 1 19 9 10 2 20 9 21 1 @MOLECULE ZINC00897211 18 19 0 0 0 SMALL USER_CHARGES indan-2-one @ATOM 1 C1 1.2096 -0.6771 -0.0131 C.ar 1 <0> -0.1147 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1147 3 C3 -0.0166 1.3764 0.0096 C.ar 1 <0> -0.1004 4 C4 1.1718 2.0909 0.0021 C.ar 1 <0> -0.0970 5 C5 2.3762 1.4195 -0.0134 C.ar 1 <0> -0.0970 6 C6 2.3936 0.0330 -0.0206 C.ar 1 <0> -0.1004 7 C7 3.5155 2.4089 -0.0200 C.3 1 <0> -0.1340 8 C8 2.9093 3.7920 -0.0062 C.2 1 <0> 0.3830 9 O1 3.4972 4.8468 -0.0068 O.2 1 <0> -0.4305 10 C9 1.4141 3.5802 0.0073 C.3 1 <0> -0.1340 11 H1 1.2267 -1.7570 -0.0187 H 1 <0> 0.1282 12 H2 -0.9254 -0.5574 0.0082 H 1 <0> 0.1282 13 H3 -0.9603 1.9017 0.0169 H 1 <0> 0.1247 14 H4 3.3366 -0.4933 -0.0324 H 1 <0> 0.1247 15 H5 4.0872 2.2643 0.7876 H 1 <0> 0.1029 16 H6 4.1166 2.2759 -0.9194 H 1 <0> 0.1141 17 H7 0.9914 3.9895 -0.8013 H 1 <0> 0.1029 18 H8 0.9830 4.0227 0.9053 H 1 <0> 0.1141 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 10 1 18 10 17 1 19 10 18 1 @MOLECULE ZINC04228296 22 22 0 0 0 SMALL USER_CHARGES (3,5-dihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 1.4269 1.6468 -0.0027 C.3 1 <0> -0.1732 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0731 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0814 4 C3 -0.6107 1.6118 1.3317 C.3 1 <0> 0.0903 5 H2 -1.1613 2.5364 1.1584 H 1 <0> 0.0862 6 O1 0.5316 1.8583 2.1804 O.3 1 <0> -0.3674 7 C4 1.5284 2.4454 1.3158 C.3 1 <0> 0.2438 8 H3 1.3078 3.4982 1.1397 H 1 <0> 0.0655 9 O2 2.8302 2.2996 1.8867 O.3 1 <0> -0.5547 10 C5 -1.5234 0.5568 1.9602 C.3 1 <0> 0.1394 11 O3 -2.1559 1.1036 3.1190 O.3 1 <0> -0.7534 12 P1 -3.1870 0.2689 4.0313 P.3 1 <0> 2.1337 13 O4 -4.2819 -0.2554 3.1847 O.2 1 <0> -1.1660 14 O5 -0.7516 1.5814 -1.1102 O.3 1 <0> -0.5523 15 H4 2.1534 0.8343 -0.0140 H 1 <0> 0.0890 16 H5 1.5750 2.3022 -0.8610 H 1 <0> 0.0866 17 H6 2.9516 2.7801 2.7171 H 1 <0> 0.3864 18 H7 -2.2834 0.2575 1.2385 H 1 <0> 0.0549 19 H8 -0.9310 -0.3125 2.2456 H 1 <0> 0.0429 20 H9 -0.3995 1.3058 -1.9676 H 1 <0> 0.3736 21 O6 -2.4137 -0.9585 4.7295 O.3 1 <0> -1.2001 22 O7 -3.8005 1.2320 5.1663 O.3 1 <0> -1.1797 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 17 1 15 10 11 1 16 10 18 1 17 10 19 1 18 11 12 1 19 12 13 2 20 12 21 1 21 12 22 1 22 14 20 1 @MOLECULE ZINC25669369 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0456 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0855 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1072 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0656 5 H2 -2.0289 -0.1745 -0.6956 H 1 <0> 0.0928 6 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0356 7 H3 -0.8035 -2.4239 0.9643 H 1 <0> 0.1277 8 C5 -2.8131 -2.5863 0.2646 C.2 1 <0> 0.2774 9 O1 -3.3813 -3.0453 -0.6972 O.2 1 <0> -0.4511 10 C6 -3.5050 -2.5363 1.5872 C.2 1 <0> 0.4761 11 O2 -4.6446 -2.9592 1.6962 O.co2 1 <0> -0.6548 12 O3 -2.9307 -2.0724 2.5592 O.co2 1 <0> -0.6564 13 O4 -0.8418 -2.5261 -1.0989 O.3 1 <0> -0.5338 14 O5 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5303 15 O6 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5316 16 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5667 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0456 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0659 19 H6 -1.3276 -2.2430 -1.8856 H 1 <0> 0.3688 20 H7 -1.5049 -0.3554 2.1543 H 1 <0> 0.3900 21 H8 0.0804 -0.1829 -2.0137 H 1 <0> 0.3657 22 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3751 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC04228300 48 49 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.0486 -2.3564 -3.5307 C.3 1 <0> 0.0914 2 C2 0.1759 -0.8317 -3.5324 C.3 1 <0> 0.0960 3 H1 -0.2264 -0.4321 -2.6015 H 1 <0> 0.0856 4 C3 -0.6064 -0.2555 -4.7156 C.3 1 <0> 0.0963 5 H2 -0.2313 -0.6855 -5.6443 H 1 <0> 0.0723 6 C4 -0.4249 1.2652 -4.7456 C.3 1 <0> 0.0872 7 H3 -0.8446 1.7005 -3.8387 H 1 <0> 0.0824 8 C5 1.0703 1.5885 -4.8245 C.3 1 <0> 0.0661 9 H4 1.4793 1.1957 -5.7555 H 1 <0> 0.0869 10 C6 1.7878 0.9410 -3.6372 C.3 1 <0> 0.2074 11 H5 2.8584 1.1318 -3.7112 H 1 <0> 0.1329 12 O1 1.5528 -0.4685 -3.6513 O.3 1 <0> -0.3636 13 O2 1.2881 1.4953 -2.4185 O.3 1 <0> -0.3834 14 C7 2.0412 1.1279 -1.2610 C.3 1 <0> 0.2069 15 H6 2.1816 0.0471 -1.2464 H 1 <0> 0.1109 16 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0645 17 H7 1.8400 1.2451 0.8821 H 1 <0> 0.0871 18 C9 1.1460 3.0871 -0.0002 C.3 1 <0> 0.0870 19 H8 0.5496 3.3993 -0.8575 H 1 <0> 0.0822 20 C10 2.5394 3.7171 -0.0887 C.3 1 <0> 0.0931 21 H9 3.1195 3.4459 0.7933 H 1 <0> 0.0716 22 C11 3.2459 3.2000 -1.3446 C.3 1 <0> 0.0963 23 H10 2.6872 3.5073 -2.2286 H 1 <0> 0.0823 24 O3 3.3156 1.7735 -1.2970 O.3 1 <0> -0.3516 25 C12 4.6610 3.7781 -1.4089 C.3 1 <0> 0.1458 26 O4 5.2793 3.3888 -2.6369 O.3 1 <0> -0.7552 27 P1 6.7768 3.8212 -3.0404 P.3 1 <0> 2.1352 28 O5 7.7137 3.4116 -1.9705 O.2 1 <0> -1.1662 29 O6 2.4169 5.1390 -0.1610 O.3 1 <0> -0.5396 30 O7 0.5073 3.5071 1.2071 O.3 1 <0> -0.5636 31 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5540 32 O9 1.2558 3.0047 -4.7801 O.3 1 <0> -0.5543 33 O10 -1.0931 1.8040 -5.8881 O.3 1 <0> -0.5679 34 O11 -1.9928 -0.5693 -4.5697 O.3 1 <0> -0.5550 35 O12 0.6812 -2.8858 -2.3638 O.3 1 <0> -0.5645 36 H11 -1.0057 -2.6330 -3.5296 H 1 <0> 0.0693 37 H12 0.5298 -2.7621 -4.4206 H 1 <0> 0.0532 38 H13 4.6119 4.8657 -1.3556 H 1 <0> 0.0629 39 H14 5.2466 3.3994 -0.5712 H 1 <0> 0.0406 40 H15 1.9775 5.5353 0.6038 H 1 <0> 0.3792 41 H16 -0.3784 3.1396 1.3319 H 1 <0> 0.3827 42 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3816 43 H18 2.1813 3.2817 -4.8210 H 1 <0> 0.4035 44 H19 -1.0193 2.7646 -5.9702 H 1 <0> 0.3935 45 H20 -2.5495 -0.2341 -5.2859 H 1 <0> 0.3878 46 H21 0.6391 -3.8495 -2.2966 H 1 <0> 0.3786 47 O13 7.1899 3.1014 -4.4200 O.3 1 <0> -1.1804 48 O14 6.8419 5.4188 -3.2282 O.3 1 <0> -1.2008 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 34 1 11 6 7 1 12 6 8 1 13 6 33 1 14 8 9 1 15 8 10 1 16 8 32 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 31 1 27 18 19 1 28 18 20 1 29 18 30 1 30 20 21 1 31 20 22 1 32 20 29 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 38 1 38 25 39 1 39 26 27 1 40 27 28 2 41 27 47 1 42 27 48 1 43 29 40 1 44 30 41 1 45 31 42 1 46 32 43 1 47 33 44 1 48 34 45 1 49 35 46 1 @MOLECULE ZINC01532626 34 36 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -6.2212 -3.1747 4.0248 C.ar 1 <0> 0.3328 2 N1 -6.1404 -2.9716 5.3274 N.ar 1 <0> -0.5537 3 C2 -5.1511 -2.2564 5.8524 C.ar 1 <0> 0.4477 4 C3 -4.1840 -1.7154 4.9879 C.ar 1 <0> -0.0931 5 C4 -4.3143 -1.9604 3.6106 C.ar 1 <0> 0.2905 6 N2 -5.3388 -2.6883 3.1780 N.ar 1 <0> -0.5328 7 N3 -3.2539 -1.3281 3.0120 N.pl3 1 <0> -0.4638 8 C5 -2.5214 -0.7366 3.9978 C.2 1 <0> 0.3022 9 N4 -3.0718 -0.9605 5.1557 N.2 1 <0> -0.4800 10 C6 -2.9595 -1.2993 1.5772 C.3 1 <0> 0.2969 11 H1 -3.8802 -1.2205 0.9991 H 1 <0> 0.1119 12 C7 -2.1586 -2.5587 1.1590 C.3 1 <0> -0.1883 13 C8 -1.4262 -2.0694 -0.1140 C.3 1 <0> 0.0776 14 H2 -0.4034 -2.4456 -0.1366 H 1 <0> 0.0898 15 C9 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0883 16 H3 -1.9958 -0.0962 -0.8119 H 1 <0> 0.0968 17 O1 -2.0650 -0.2080 1.2624 O.3 1 <0> -0.3434 18 C10 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1357 19 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.7505 20 P1 1.3209 2.3199 0.0019 P.3 1 <0> 2.1308 21 O3 2.1868 1.9229 1.1346 O.2 1 <0> -1.1632 22 O4 -2.1340 -2.4777 -1.2864 O.3 1 <0> -0.5521 23 N5 -5.0749 -2.0491 7.2185 N.pl3 1 <0> -0.7531 24 H4 -7.0418 -3.7621 3.6403 H 1 <0> 0.2048 25 H5 -1.6192 -0.1641 3.8408 H 1 <0> 0.2352 26 H6 -2.8287 -3.3869 0.9282 H 1 <0> 0.0954 27 H7 -1.4456 -2.8413 1.9336 H 1 <0> 0.0924 28 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0558 29 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0445 30 H10 -2.1609 -3.4356 -1.4159 H 1 <0> 0.3771 31 H11 -5.8982 -1.5747 7.5301 H 1 <0> 0.3622 32 H12 -4.3479 -1.5252 7.5897 H 1 <0> 0.3822 33 O5 2.1105 2.0925 -1.3826 O.3 1 <0> -1.1996 34 O6 0.9275 3.8745 0.1463 O.3 1 <0> -1.1771 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 26 1 20 12 27 1 21 13 14 1 22 13 15 1 23 13 22 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 28 1 29 18 29 1 30 19 20 1 31 20 21 2 32 20 33 1 33 20 34 1 34 22 30 1 35 23 31 1 36 23 32 1 @MOLECULE ZINC02446417 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1642 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5122 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5780 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6657 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1028 6 H1 -0.2837 -2.5136 0.5807 H 1 <0> 0.0781 7 C4 -2.4304 -2.6896 0.6205 C.3 1 <0> -0.1743 8 C5 -2.4884 -2.2997 2.0750 C.2 1 <0> 0.4918 9 O2 -1.5787 -1.6567 2.5705 O.co2 1 <0> -0.6909 10 O3 -3.4449 -2.6272 2.7563 O.co2 1 <0> -0.7238 11 C6 -1.0188 -2.6516 -1.4179 C.2 1 <0> 0.4915 12 O4 -0.9576 -1.8533 -2.3375 O.co2 1 <0> -0.7029 13 O5 -0.9853 -3.8487 -1.6466 O.co2 1 <0> -0.7109 14 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0756 15 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0751 16 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0762 17 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3834 18 H6 -3.2856 -2.2637 0.0958 H 1 <0> 0.0505 19 H7 -2.4555 -3.7759 0.5343 H 1 <0> 0.0734 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 17 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 @MOLECULE ZINC39268170 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1669 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5112 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5561 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6952 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0830 6 H1 -0.5565 -2.5123 -0.3315 H 1 <0> 0.0843 7 C4 -0.5952 -2.6477 -2.4812 C.3 1 <0> -0.0765 8 C5 -2.0528 -2.2684 -2.5316 C.ar 1 <0> -0.0311 9 C6 -3.0063 -3.1231 -2.0103 C.ar 1 <0> -0.1364 10 C7 -4.3447 -2.7798 -2.0542 C.ar 1 <0> -0.1027 11 C8 -4.7330 -1.5766 -2.6212 C.ar 1 <0> 0.0567 12 C9 -3.7733 -0.7162 -3.1455 C.ar 1 <0> 0.1032 13 C10 -2.4330 -1.0642 -3.0940 C.ar 1 <0> -0.1905 14 O2 -4.1495 0.4658 -3.7031 O.3 1 <0> -0.3112 15 C11 -3.1103 1.2986 -4.2212 C.3 1 <0> 0.0247 16 O3 -6.0493 -1.2376 -2.6656 O.3 1 <0> -0.4891 17 C12 1.4431 -2.6201 -1.0692 C.2 1 <0> 0.4905 18 O4 2.3562 -1.8158 -0.9928 O.co2 1 <0> -0.6836 19 O5 1.6815 -3.8158 -1.0585 O.co2 1 <0> -0.6962 20 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0896 21 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0690 22 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0841 23 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3864 24 H6 -0.0741 -2.2013 -3.3281 H 1 <0> 0.0720 25 H7 -0.5002 -3.7326 -2.5269 H 1 <0> 0.0974 26 H8 -2.7049 -4.0612 -1.5681 H 1 <0> 0.1314 27 H9 -5.0876 -3.4495 -1.6469 H 1 <0> 0.1332 28 H10 -1.6859 -0.3965 -3.4969 H 1 <0> 0.1287 29 H11 -2.4200 1.5597 -3.4190 H 1 <0> 0.0555 30 H12 -2.5722 0.7638 -5.0038 H 1 <0> 0.0555 31 H13 -3.5459 2.2077 -4.6359 H 1 <0> 0.0981 32 H14 -6.3548 -0.7445 -1.8918 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 17 1 12 7 8 1 13 7 24 1 14 7 25 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 26 1 19 10 11 ar 20 10 27 1 21 11 12 ar 22 11 16 1 23 12 13 ar 24 12 14 1 25 13 28 1 26 14 15 1 27 15 29 1 28 15 30 1 29 15 31 1 30 16 32 1 31 17 18 2 32 17 19 1 @MOLECULE ZINC13542648 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0870 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1420 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1136 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1401 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0917 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1316 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.0857 8 H1 -2.0858 -0.1567 -0.4125 H 1 <0> 0.1410 9 C8 -1.6479 -1.1447 1.4277 C.2 1 <0> 0.3188 10 O1 -1.7631 -2.3063 1.7372 O.2 1 <0> -0.4412 11 O2 -1.1467 -1.9619 -0.7699 O.3 1 <0> -0.5372 12 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4985 13 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1345 14 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1344 15 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1335 16 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1268 17 H6 -1.7990 -0.3715 2.1665 H 1 <0> 0.1062 18 H7 -0.4572 -2.5599 -0.4504 H 1 <0> 0.3805 19 H8 3.8951 2.3001 0.8601 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 17 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC39268171 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1673 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5046 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5565 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6945 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0844 6 H1 0.6223 -2.4962 -0.3427 H 1 <0> 0.0817 7 C4 0.6239 -2.6311 -2.4927 C.3 1 <0> -0.0786 8 C5 2.0695 -2.2123 -2.5707 C.ar 1 <0> -0.0307 9 C6 2.4056 -0.9957 -3.1347 C.ar 1 <0> -0.1379 10 C7 3.7302 -0.6070 -3.2086 C.ar 1 <0> -0.1038 11 C8 4.7244 -1.4373 -2.7163 C.ar 1 <0> 0.0567 12 C9 4.3860 -2.6616 -2.1482 C.ar 1 <0> 0.1053 13 C10 3.0560 -3.0431 -2.0729 C.ar 1 <0> -0.1906 14 O2 5.3581 -3.4800 -1.6637 O.3 1 <0> -0.3117 15 C11 4.9370 -4.7213 -1.0945 C.3 1 <0> 0.0237 16 O3 6.0279 -1.0566 -2.7887 O.3 1 <0> -0.4890 17 C12 -1.3873 -2.6587 -1.0424 C.2 1 <0> 0.4921 18 O4 -2.3226 -2.0100 -1.4793 O.co2 1 <0> -0.6886 19 O5 -1.5905 -3.7299 -0.4967 O.co2 1 <0> -0.6927 20 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0842 21 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0760 22 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0863 23 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3911 24 H6 0.5577 -3.7182 -2.5370 H 1 <0> 0.0878 25 H7 0.0749 -2.1993 -3.3295 H 1 <0> 0.0803 26 H8 1.6317 -0.3476 -3.5188 H 1 <0> 0.1267 27 H9 3.9902 0.3436 -3.6504 H 1 <0> 0.1327 28 H10 2.7903 -3.9911 -1.6291 H 1 <0> 0.1338 29 H11 4.2708 -4.5281 -0.2537 H 1 <0> 0.0583 30 H12 4.4103 -5.3065 -1.8483 H 1 <0> 0.0564 31 H13 5.8087 -5.2761 -0.7474 H 1 <0> 0.0986 32 H14 6.3360 -0.5599 -2.0182 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 17 1 12 7 8 1 13 7 24 1 14 7 25 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 26 1 19 10 11 ar 20 10 27 1 21 11 12 ar 22 11 16 1 23 12 13 ar 24 12 14 1 25 13 28 1 26 14 15 1 27 15 29 1 28 15 30 1 29 15 31 1 30 16 32 1 31 17 18 2 32 17 19 1 @MOLECULE ZINC04629872 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0798 1.6922 -0.1754 C.3 1 <0> -0.1198 2 C2 -0.0325 0.1631 -0.2018 C.3 1 <0> -0.1109 3 C3 -1.4355 -0.3948 0.0455 C.3 1 <0> -0.1044 4 C4 -1.3889 -1.9009 0.0196 C.2 1 <0> -0.1585 5 C5 -1.8896 -2.5890 1.0156 C.2 1 <0> -0.1539 6 C6 -2.6605 -1.8873 2.1038 C.3 1 <0> -0.1288 7 C7 -4.0309 -2.5483 2.2654 C.3 1 <0> 0.1438 8 H1 -4.5456 -2.5571 1.3046 H 1 <0> 0.1027 9 C8 -4.8481 -1.7723 3.2659 C.2 1 <0> -0.1946 10 C9 -6.0089 -1.2289 2.9002 C.2 1 <0> -0.0985 11 C10 -6.8032 -0.4746 3.8726 C.2 1 <0> -0.1329 12 C11 -7.9781 0.0754 3.5024 C.2 1 <0> -0.1071 13 C12 -8.7723 0.8296 4.4749 C.2 1 <0> -0.1311 14 C13 -9.8867 1.4499 4.0874 C.2 1 <0> -0.1589 15 C14 -10.4102 1.2544 2.6879 C.3 1 <0> 0.1242 16 H2 -9.8023 0.5103 2.1732 H 1 <0> 0.1071 17 C15 -10.3439 2.5810 1.9285 C.3 1 <0> -0.1490 18 C16 -10.7574 2.3565 0.4727 C.3 1 <0> -0.0894 19 C17 -10.6910 3.6831 -0.2867 C.3 1 <0> -0.1837 20 C18 -11.0983 3.4620 -1.7206 C.2 1 <0> 0.4874 21 O1 -11.4124 2.3468 -2.1001 O.co2 1 <0> -0.6975 22 O2 -11.1136 4.3984 -2.5013 O.co2 1 <0> -0.7098 23 O3 -11.7657 0.8053 2.7448 O.3 1 <0> -0.5513 24 O4 -3.8611 -3.8899 2.7272 O.3 1 <0> -0.5556 25 C19 1.3232 2.2502 -0.4228 C.3 1 <0> -0.1203 26 C20 1.2759 3.7792 -0.3964 C.3 1 <0> 0.0727 27 O5 2.5863 4.3004 -0.6274 O.3 1 <0> -0.5779 28 H3 -0.7549 2.0483 -0.9536 H 1 <0> 0.0662 29 H4 -0.4380 2.0279 0.7978 H 1 <0> 0.0641 30 H5 0.3256 -0.1725 -1.1750 H 1 <0> 0.0633 31 H6 0.6425 -0.1930 0.5764 H 1 <0> 0.0622 32 H7 -1.7937 -0.0591 1.0187 H 1 <0> 0.0757 33 H8 -2.1106 -0.0387 -0.7327 H 1 <0> 0.0719 34 H9 -0.9428 -2.4129 -0.8202 H 1 <0> 0.1091 35 H10 -1.7498 -3.6591 1.0568 H 1 <0> 0.1125 36 H11 -2.1103 -1.9576 3.0421 H 1 <0> 0.0723 37 H12 -2.7922 -0.8386 1.8375 H 1 <0> 0.0881 38 H13 -4.4931 -1.6564 4.2794 H 1 <0> 0.1130 39 H14 -6.3639 -1.3447 1.8868 H 1 <0> 0.1172 40 H15 -6.4482 -0.3588 4.8860 H 1 <0> 0.1140 41 H16 -8.3330 -0.0405 2.4890 H 1 <0> 0.1237 42 H17 -8.4550 0.8832 5.5058 H 1 <0> 0.1152 43 H18 -10.4144 2.0926 4.7765 H 1 <0> 0.1165 44 H19 -11.0205 3.2990 2.3918 H 1 <0> 0.0611 45 H20 -9.3254 2.9679 1.9615 H 1 <0> 0.0661 46 H21 -10.0807 1.6385 0.0094 H 1 <0> 0.0576 47 H22 -11.7758 1.9696 0.4397 H 1 <0> 0.0661 48 H23 -11.3677 4.4012 0.1766 H 1 <0> 0.0537 49 H24 -9.6726 4.0701 -0.2537 H 1 <0> 0.0533 50 H25 -12.3784 1.4510 3.1225 H 1 <0> 0.3717 51 H26 -3.4090 -3.9584 3.5793 H 1 <0> 0.3726 52 H27 1.9982 1.8941 0.3554 H 1 <0> 0.0678 53 H28 1.6813 1.9145 -1.3960 H 1 <0> 0.0688 54 H29 0.6008 4.1353 -1.1746 H 1 <0> 0.0466 55 H30 0.9177 4.1149 0.5768 H 1 <0> 0.0453 56 H31 2.6316 5.2663 -0.6244 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 25 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 2 12 4 34 1 13 5 6 1 14 5 35 1 15 6 7 1 16 6 36 1 17 6 37 1 18 7 8 1 19 7 9 1 20 7 24 1 21 9 10 2 22 9 38 1 23 10 11 1 24 10 39 1 25 11 12 2 26 11 40 1 27 12 13 1 28 12 41 1 29 13 14 2 30 13 42 1 31 14 15 1 32 14 43 1 33 15 16 1 34 15 17 1 35 15 23 1 36 17 18 1 37 17 44 1 38 17 45 1 39 18 19 1 40 18 46 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 2 46 20 22 1 47 23 50 1 48 24 51 1 49 25 26 1 50 25 52 1 51 25 53 1 52 26 27 1 53 26 54 1 54 26 55 1 55 27 56 1 @MOLECULE ZINC05275811 50 53 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -5.1074 1.5865 3.7329 C.3 1 <0> -0.1338 2 C2 -4.8773 0.7831 2.4513 C.3 1 <0> -0.0302 3 C3 -4.5596 1.6870 1.2588 C.3 1 <0> -0.1063 4 C4 -3.1378 2.2328 1.3437 C.3 1 <0> -0.1164 5 C5 -2.1647 1.0495 1.2784 C.3 1 <0> -0.0694 6 H1 -2.3450 0.4560 0.3821 H 1 <0> 0.0745 7 C6 -2.3838 0.1889 2.5207 C.3 1 <0> -0.0685 8 H2 -2.1713 0.7979 3.3994 H 1 <0> 0.0705 9 C7 -3.8018 -0.2997 2.6201 C.3 1 <0> -0.0736 10 H3 -3.9488 -0.7989 3.5779 H 1 <0> 0.0703 11 C8 -4.1937 -1.2746 1.4904 C.3 1 <0> -0.0952 12 C9 -5.7106 -1.1707 1.4853 C.2 1 <0> -0.1713 13 C10 -6.0963 -0.0444 2.0458 C.2 1 <0> -0.1617 14 C11 -1.4042 -0.9868 2.5074 C.3 1 <0> -0.1130 15 C12 0.0308 -0.4569 2.4996 C.3 1 <0> -0.1157 16 C13 0.0107 1.0727 2.5067 C.3 1 <0> -0.0718 17 H4 -0.5000 1.4243 3.4031 H 1 <0> 0.0740 18 C14 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0487 19 C15 -0.7496 3.1093 1.2759 C.3 1 <0> -0.1081 20 C16 0.6857 3.6389 1.2660 C.3 1 <0> -0.1560 21 C17 1.4249 3.1322 2.5061 C.3 1 <0> 0.1054 22 H5 0.9138 3.4833 3.4026 H 1 <0> 0.0515 23 C18 1.4460 1.6023 2.4970 C.3 1 <0> -0.1106 24 O1 2.7654 3.6272 2.4973 O.3 1 <0> -0.5701 25 C19 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1475 26 H6 -5.9379 2.2767 3.5849 H 1 <0> 0.0558 27 H7 -5.3420 0.9058 4.5513 H 1 <0> 0.0553 28 H8 -4.2061 2.1494 3.9756 H 1 <0> 0.0572 29 H9 -5.2620 2.5204 1.2450 H 1 <0> 0.0593 30 H10 -4.6678 1.1136 0.3381 H 1 <0> 0.0619 31 H11 -3.0046 2.7668 2.2846 H 1 <0> 0.0663 32 H12 -2.9521 2.9081 0.5085 H 1 <0> 0.0676 33 H13 -3.7794 -0.9490 0.5362 H 1 <0> 0.0772 34 H14 -3.8752 -2.2899 1.7265 H 1 <0> 0.0680 35 H15 -6.3787 -1.9263 1.0990 H 1 <0> 0.1214 36 H16 -7.1232 0.2651 2.1733 H 1 <0> 0.1215 37 H17 -1.5733 -1.5903 1.6155 H 1 <0> 0.0627 38 H18 -1.5603 -1.5994 3.3953 H 1 <0> 0.0607 39 H19 0.5433 -0.8093 1.6045 H 1 <0> 0.0663 40 H20 0.5559 -0.8174 3.3842 H 1 <0> 0.0615 41 H21 -1.2751 3.4708 0.3920 H 1 <0> 0.0698 42 H22 -1.2615 3.4604 2.1719 H 1 <0> 0.0666 43 H23 0.6710 4.7287 1.2718 H 1 <0> 0.0615 44 H24 1.1966 3.2872 0.3696 H 1 <0> 0.0732 45 H25 1.9726 1.2409 3.3802 H 1 <0> 0.0668 46 H26 1.9567 1.2513 1.6003 H 1 <0> 0.0725 47 H27 2.8284 4.5922 2.5024 H 1 <0> 0.3772 48 H28 0.0021 -0.0041 0.0020 H 1 <0> 0.0581 49 H29 1.0099 1.4631 0.0003 H 1 <0> 0.0604 50 H30 -0.5399 1.4469 -0.8751 H 1 <0> 0.0528 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 14 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 2 26 12 35 1 27 13 36 1 28 14 15 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 17 1 35 16 23 1 36 16 18 1 37 18 19 1 38 18 25 1 39 19 20 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 23 1 47 21 24 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC04731286 54 57 0 0 0 SMALL USER_CHARGES 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.1448 4.9177 1.2154 C.3 1 <0> -0.2020 2 C2 0.5765 3.6253 0.6881 C.2 1 <0> 0.3324 3 O1 1.1816 2.9954 -0.1458 O.2 1 <0> -0.4339 4 C3 -0.7435 3.1204 1.2001 C.3 1 <0> 0.0860 5 C4 -1.8740 3.4293 0.1869 C.3 1 <0> -0.1397 6 C5 -2.7016 2.1236 0.0373 C.3 1 <0> -0.1135 7 C6 -2.2354 1.2733 1.2282 C.3 1 <0> -0.0691 8 H1 -2.7045 1.6923 2.1406 H 1 <0> 0.0793 9 C7 -0.7269 1.5802 1.2761 C.3 1 <0> -0.0291 10 C8 -0.0744 1.0113 2.5126 C.3 1 <0> -0.1065 11 C9 -0.9133 -0.1626 3.0603 C.3 1 <0> -0.1054 12 C10 -1.4230 -0.9716 1.8824 C.3 1 <0> -0.0728 13 H2 -0.5822 -1.0738 1.1683 H 1 <0> 0.0728 14 C11 -2.5437 -0.1910 1.1810 C.3 1 <0> -0.0735 15 H3 -3.4774 -0.3119 1.7590 H 1 <0> 0.0705 16 C12 -2.8129 -0.7930 -0.1873 C.3 1 <0> -0.1094 17 C13 -3.3266 -2.2312 0.0241 C.3 1 <0> -0.0977 18 C14 -2.3035 -2.9852 0.8567 C.2 1 <0> -0.0239 19 C15 -1.8113 -4.1184 0.3626 C.2 1 <0> -0.2428 20 C16 -0.7663 -4.8322 1.1086 C.2 1 <0> 0.3889 21 O2 -0.6046 -6.0288 1.0157 O.2 1 <0> -0.4545 22 C17 0.1001 -3.9636 2.0028 C.3 1 <0> -0.1595 23 C18 -0.8403 -3.1919 2.9267 C.3 1 <0> -0.1082 24 C19 -1.8747 -2.3895 2.1734 C.3 1 <0> -0.0214 25 C20 -3.1058 -2.3491 3.0810 C.3 1 <0> -0.1492 26 C21 -0.0065 1.0813 0.0196 C.3 1 <0> -0.1378 27 O3 -1.0471 3.6789 2.4743 O.3 1 <0> -0.5353 28 H4 0.5198 5.3046 1.8933 H 1 <0> 0.0720 29 H5 2.1119 4.7264 1.6803 H 1 <0> 0.0957 30 H6 1.2699 5.6219 0.3929 H 1 <0> 0.0934 31 H7 -1.4470 3.7126 -0.7743 H 1 <0> 0.0722 32 H8 -2.5071 4.2293 0.5684 H 1 <0> 0.0800 33 H9 -2.4929 1.6352 -0.9105 H 1 <0> 0.0746 34 H10 -3.7689 2.3424 0.1216 H 1 <0> 0.0689 35 H11 0.9285 0.6466 2.2649 H 1 <0> 0.0606 36 H12 0.0161 1.7788 3.2840 H 1 <0> 0.0765 37 H13 -0.2905 -0.7769 3.7094 H 1 <0> 0.0683 38 H14 -1.7528 0.2322 3.6368 H 1 <0> 0.0665 39 H15 -1.8999 -0.8206 -0.7762 H 1 <0> 0.0702 40 H16 -3.5746 -0.2114 -0.7048 H 1 <0> 0.0734 41 H17 -3.4377 -2.7181 -0.9454 H 1 <0> 0.0766 42 H18 -4.2861 -2.2072 0.5335 H 1 <0> 0.0829 43 H19 -2.1752 -4.5083 -0.5761 H 1 <0> 0.1355 44 H20 0.6381 -3.3371 1.4388 H 1 <0> 0.0889 45 H21 0.7708 -4.5887 2.5905 H 1 <0> 0.0907 46 H22 -0.2532 -2.5280 3.5553 H 1 <0> 0.0869 47 H23 -1.3611 -3.9072 3.5679 H 1 <0> 0.0716 48 H24 -3.9076 -1.8050 2.5819 H 1 <0> 0.0639 49 H25 -3.4343 -3.3666 3.2931 H 1 <0> 0.0566 50 H26 -2.8525 -1.8471 4.0148 H 1 <0> 0.0654 51 H27 -0.2942 0.0487 -0.1783 H 1 <0> 0.0543 52 H28 1.0713 1.1351 0.1732 H 1 <0> 0.0702 53 H29 -0.2839 1.7050 -0.8301 H 1 <0> 0.0620 54 H30 -1.0708 4.6455 2.4846 H 1 <0> 0.3774 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC04731287 54 57 0 0 0 SMALL USER_CHARGES 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.2473 0.2817 3.2122 C.3 1 <0> -0.1990 2 C2 -1.0636 0.2831 1.7164 C.2 1 <0> 0.3393 3 O1 -1.2099 -0.7384 1.0892 O.2 1 <0> -0.4448 4 C3 -0.6972 1.5592 1.0035 C.3 1 <0> 0.0964 5 C4 0.0159 1.2396 -0.3264 C.3 1 <0> -0.1473 6 C5 -0.8532 1.8502 -1.4477 C.3 1 <0> -0.1220 7 C6 -1.6369 2.9902 -0.7311 C.3 1 <0> -0.0726 8 H1 -2.5345 3.2824 -1.2762 H 1 <0> 0.0868 9 C7 -1.9658 2.3359 0.6216 C.3 1 <0> -0.0297 10 C8 -2.3722 3.3400 1.6763 C.3 1 <0> -0.0961 11 C9 -1.3144 4.4316 1.8266 C.3 1 <0> -0.1323 12 C10 -1.1532 5.1492 0.4801 C.3 1 <0> -0.0620 13 H2 -2.1107 5.5677 0.1701 H 1 <0> 0.0674 14 C11 -0.6515 4.1501 -0.5574 C.3 1 <0> -0.0730 15 H3 0.3156 3.7580 -0.2427 H 1 <0> 0.0885 16 C12 -0.4872 4.8498 -1.9113 C.3 1 <0> -0.1186 17 C13 0.5967 5.9237 -1.8008 C.3 1 <0> -0.0961 18 C14 0.2271 6.8662 -0.6695 C.2 1 <0> -0.0156 19 C15 0.2578 8.1757 -0.9132 C.2 1 <0> -0.2472 20 C16 -0.0547 9.1283 0.1580 C.2 1 <0> 0.3873 21 O2 -0.4023 10.2660 -0.0805 O.2 1 <0> -0.4592 22 C17 0.0802 8.6162 1.5786 C.3 1 <0> -0.1591 23 C18 -0.6691 7.2867 1.6592 C.3 1 <0> -0.1038 24 C19 -0.1295 6.2784 0.6604 C.3 1 <0> -0.0282 25 C20 1.1452 5.6684 1.2469 C.3 1 <0> -0.1446 26 C21 -3.1021 1.3304 0.4252 C.3 1 <0> -0.1612 27 O3 0.1437 2.3639 1.8326 O.3 1 <0> -0.5229 28 H4 -2.2025 0.4813 3.4309 H 1 <0> 0.0862 29 H5 -0.9804 -0.6973 3.6102 H 1 <0> 0.0838 30 H6 -0.6061 1.0422 3.6578 H 1 <0> 0.0939 31 H7 0.0935 0.1605 -0.4592 H 1 <0> 0.0808 32 H8 1.0087 1.6895 -0.3359 H 1 <0> 0.0785 33 H9 -0.2252 2.2570 -2.2402 H 1 <0> 0.0737 34 H10 -1.5412 1.1053 -1.8474 H 1 <0> 0.0686 35 H11 -3.3198 3.7964 1.3901 H 1 <0> 0.0593 36 H12 -2.4952 2.8275 2.6304 H 1 <0> 0.0620 37 H13 -1.6317 5.1462 2.5860 H 1 <0> 0.0571 38 H14 -0.3647 3.9828 2.1177 H 1 <0> 0.1208 39 H15 -1.4310 5.3140 -2.1974 H 1 <0> 0.0642 40 H16 -0.1985 4.1182 -2.6660 H 1 <0> 0.0703 41 H17 0.6576 6.4803 -2.7360 H 1 <0> 0.0760 42 H18 1.5570 5.4543 -1.5873 H 1 <0> 0.0837 43 H19 0.5131 8.5358 -1.8989 H 1 <0> 0.1323 44 H20 -0.3133 9.2826 2.2119 H 1 <0> 0.0820 45 H21 1.1324 8.4634 1.8189 H 1 <0> 0.0985 46 H22 -1.7253 7.4607 1.4537 H 1 <0> 0.0676 47 H23 -0.5649 6.8813 2.6656 H 1 <0> 0.0843 48 H24 1.5336 4.9126 0.5644 H 1 <0> 0.0628 49 H25 1.8917 6.4505 1.3859 H 1 <0> 0.0522 50 H26 0.9184 5.2077 2.2084 H 1 <0> 0.0732 51 H27 -2.7606 0.5166 -0.2145 H 1 <0> 0.0683 52 H28 -3.4040 0.9297 1.3929 H 1 <0> 0.0549 53 H29 -3.9512 1.8286 -0.0428 H 1 <0> 0.0673 54 H30 0.9763 1.9383 2.0790 H 1 <0> 0.3673 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC04284522 20 20 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol @ATOM 1 C1 3.2443 2.0337 -1.4477 C.2 1 <0> -0.3238 2 C2 3.3825 3.1699 -0.8170 C.2 1 <0> 0.0774 3 O1 2.4645 3.6563 0.0471 O.3 1 <0> -0.3040 4 C3 1.1512 3.0908 0.0077 C.3 1 <0> 0.1009 5 H1 0.6362 3.4199 -0.8949 H 1 <0> 0.0901 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0858 7 H2 1.8478 1.2366 0.8741 H 1 <0> 0.0795 8 C5 2.0342 1.1563 -1.2766 C.3 1 <0> 0.1154 9 H3 1.3757 1.2736 -2.1372 H 1 <0> 0.0731 10 O2 2.4458 -0.2083 -1.1739 O.3 1 <0> -0.5608 11 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5553 12 C6 0.3624 3.5314 1.2424 C.3 1 <0> 0.0883 13 O4 0.1391 4.9417 1.1868 O.3 1 <0> -0.5675 14 H4 4.0287 1.7121 -2.1168 H 1 <0> 0.1315 15 H5 4.2759 3.7499 -0.9958 H 1 <0> 0.1671 16 H6 2.9263 -0.5334 -1.9475 H 1 <0> 0.3864 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3929 18 H8 -0.5958 3.0124 1.2657 H 1 <0> 0.0802 19 H9 0.9291 3.2884 2.1413 H 1 <0> 0.0574 20 H10 -0.3566 5.2915 1.9398 H 1 <0> 0.3855 @BOND 1 1 8 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 6 1 9 4 12 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 1 14 8 10 1 15 10 16 1 16 11 17 1 17 12 13 1 18 12 18 1 19 12 19 1 20 13 20 1 @MOLECULE ZINC00407042 18 18 0 0 0 SMALL USER_CHARGES 2-(3-chloro-4-hydroxy-phenyl)acetic acid @ATOM 1 C1 -1.2184 1.7509 0.0173 C.ar 1 <0> -0.0949 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1300 3 C3 1.1785 1.7859 0.0004 C.ar 1 <0> 0.0890 4 C4 1.1562 3.1742 0.0081 C.ar 1 <0> -0.0549 5 C5 -0.0525 3.8443 0.0233 C.ar 1 <0> -0.0923 6 C6 -1.2384 3.1331 0.0303 C.ar 1 <0> -0.0236 7 C7 -2.5550 3.8661 0.0469 C.3 1 <0> -0.1329 8 C8 -3.0072 4.1186 -1.3683 C.2 1 <0> 0.4656 9 O1 -2.3299 3.7419 -2.2952 O.co2 1 <0> -0.6302 10 Cl1 2.6449 4.0672 -0.0019 Cl 1 <0> -0.0744 11 O2 2.3656 1.1240 -0.0150 O.3 1 <0> -0.4914 12 H1 -2.1461 1.1980 0.0183 H 1 <0> 0.1286 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1321 14 H3 -0.0708 4.9242 0.0293 H 1 <0> 0.1319 15 H4 -3.3005 3.2623 0.5643 H 1 <0> 0.0810 16 H5 -2.4347 4.8174 0.5651 H 1 <0> 0.0798 17 H6 2.7005 0.9376 -0.9028 H 1 <0> 0.3854 18 O3 -4.1625 4.7619 -1.5991 O.co2 1 <0> -0.7689 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 18 1 18 11 17 1 @MOLECULE ZINC01532751 12 11 0 0 0 SMALL USER_CHARGES 2-oxo-2-ureido-acetic acid @ATOM 1 C1 1.1468 1.6555 -0.0000 C.2 1 <0> 0.4774 2 O1 1.1304 2.8684 0.0067 O.2 1 <0> -0.4617 3 C2 2.4506 0.9263 -0.0164 C.2 1 <0> 0.4679 4 O2 2.4670 -0.2862 -0.0230 O.co2 1 <0> -0.6092 5 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6789 6 C3 -1.1873 1.6238 0.0165 C.2 1 <0> 0.6903 7 O3 -1.2038 2.8390 0.0232 O.2 1 <0> -0.5472 8 N2 -2.3452 0.9341 0.0182 N.am 1 <0> -0.8641 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.4147 10 H2 -2.3321 -0.0358 0.0129 H 1 <0> 0.3975 11 H3 -3.1918 1.4076 0.0248 H 1 <0> 0.4122 12 O4 3.6065 1.6148 -0.0237 O.co2 1 <0> -0.6989 @BOND 1 1 2 2 2 1 3 1 3 1 5 am 4 3 4 2 5 3 12 1 6 5 6 am 7 5 9 1 8 6 7 2 9 6 8 am 10 8 10 1 11 8 11 1 @MOLECULE ZINC13434879 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3433 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6009 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5037 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0989 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2942 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5522 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4618 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2968 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4729 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2960 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1104 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1919 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0839 14 H2 -1.2507 -5.1255 1.1924 H 1 <0> 0.0816 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0820 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0992 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3406 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1468 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7660 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2924 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1051 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1197 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0984 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.3461 25 O6 6.0566 -9.1183 -2.4157 O.2 1 <0> -1.1161 26 O7 4.4270 -10.7586 -3.4252 O.3 1 <0> -1.1411 27 O8 5.0687 -8.6425 -4.7471 O.3 1 <0> -1.1053 28 P3 6.2880 -8.7490 -5.7932 P.3 1 <0> 2.2217 29 O9 7.6478 -8.7049 -5.0165 O.2 1 <0> -1.1974 30 O10 6.1815 -10.0973 -6.5837 O.3 1 <0> -1.2120 31 O11 6.2209 -7.5482 -6.7972 O.3 1 <0> -1.2133 32 O12 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5350 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8224 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1979 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2360 36 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0969 37 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0911 38 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0631 39 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0710 40 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3723 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4041 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4202 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC13434881 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3471 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5996 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5028 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1021 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2997 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5480 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4626 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2857 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4765 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3001 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1190 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1888 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0813 14 H2 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0894 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0868 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1105 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3456 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1341 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7643 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2922 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1057 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1199 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0982 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3461 25 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1164 26 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1408 27 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.1052 28 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2216 29 O9 3.2557 -8.1921 8.2957 O.2 1 <0> -1.1975 30 O10 4.9252 -9.9500 7.4784 O.3 1 <0> -1.2118 31 O11 5.4948 -7.4625 7.2959 O.3 1 <0> -1.2132 32 O12 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5364 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8240 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1998 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2287 36 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0966 37 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0914 38 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0650 39 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0631 40 H10 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3737 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4042 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4180 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC00897037 14 15 0 0 0 SMALL USER_CHARGES pteridine @ATOM 1 C1 -2.3049 1.3791 0.0323 C.ar 1 <0> 0.0744 2 C2 -2.2884 -0.0185 0.0247 C.ar 1 <0> 0.1318 3 N1 -1.1515 -0.6778 0.0098 N.ar 1 <0> -0.4201 4 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2903 5 C4 -0.0172 1.4144 0.0098 C.ar 1 <0> -0.0409 6 N2 -1.1829 2.0629 0.0299 N.ar 1 <0> -0.3914 7 C5 1.2153 2.0964 0.0017 C.ar 1 <0> 0.2423 8 N3 2.3245 1.3858 -0.0122 N.ar 1 <0> -0.5121 9 C6 2.2999 0.0613 -0.0195 C.ar 1 <0> 0.3302 10 N4 1.1850 -0.6293 -0.0126 N.ar 1 <0> -0.4889 11 H1 -3.2495 1.9024 0.0449 H 1 <0> 0.1895 12 H2 -3.2210 -0.5631 0.0314 H 1 <0> 0.1909 13 H3 1.2501 3.1758 0.0072 H 1 <0> 0.1913 14 H4 3.2385 -0.4728 -0.0313 H 1 <0> 0.2128 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 4 10 ar 8 4 5 ar 9 5 6 ar 10 5 7 ar 11 7 8 ar 12 7 13 1 13 8 9 ar 14 9 10 ar 15 9 14 1 @MOLECULE ZINC13434883 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3436 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6008 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5036 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0993 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2949 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5513 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4627 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2944 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4727 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2979 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1118 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1879 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0787 14 H2 0.2092 -5.5955 2.1186 H 1 <0> 0.0921 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0856 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1013 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3410 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1372 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7588 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2901 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1034 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1176 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0974 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.3458 25 O6 6.0566 -9.1183 -2.4157 O.2 1 <0> -1.1158 26 O7 4.4270 -10.7586 -3.4252 O.3 1 <0> -1.1405 27 O8 5.0687 -8.6425 -4.7471 O.3 1 <0> -1.1051 28 P3 6.2880 -8.7490 -5.7932 P.3 1 <0> 2.2215 29 O9 7.6478 -8.7049 -5.0165 O.2 1 <0> -1.1973 30 O10 6.1815 -10.0973 -6.5837 O.3 1 <0> -1.2118 31 O11 6.2209 -7.5482 -6.7972 O.3 1 <0> -1.2131 32 O12 -1.5871 -5.1600 1.1692 O.3 1 <0> -0.5513 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8226 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1980 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2360 36 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0946 37 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0942 38 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0611 39 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0686 40 H10 -2.0743 -4.8478 1.9440 H 1 <0> 0.3752 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4041 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4201 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC13434884 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3475 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5995 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5031 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1015 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2995 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5490 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4622 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2877 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4759 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2969 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1191 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1900 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0813 14 H2 -1.2187 -5.1017 -0.9498 H 1 <0> 0.0916 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0862 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1104 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3410 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1268 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7585 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2904 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1050 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1178 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0974 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3459 25 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1162 26 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1403 27 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.1050 28 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2214 29 O9 3.2557 -8.1921 8.2957 O.2 1 <0> -1.1975 30 O10 4.9252 -9.9500 7.4784 O.3 1 <0> -1.2116 31 O11 5.4948 -7.4625 7.2959 O.3 1 <0> -1.2131 32 O12 -0.0085 -5.6939 -2.5369 O.3 1 <0> -0.5433 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8237 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2000 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2290 36 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0959 37 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0930 38 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0572 39 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0668 40 H10 -0.5612 -5.3719 -3.2621 H 1 <0> 0.3761 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4043 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4182 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC00395560 25 24 0 0 0 SMALL USER_CHARGES 3-carboxypropyl-trimethyl-ammonium @ATOM 1 C1 4.8198 5.0028 -1.2166 C.3 1 <0> -0.0502 2 N1 4.1583 5.5125 -0.0080 N.4 1 <0> -0.2703 3 C2 4.2153 6.9804 -0.0007 C.3 1 <0> -0.0424 4 C3 4.8427 4.9899 1.1821 C.3 1 <0> -0.0502 5 C4 2.7554 5.0768 0.0030 C.3 1 <0> -0.0110 6 C5 2.6961 3.5480 -0.0046 C.3 1 <0> -0.1275 7 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1575 8 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4567 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6407 10 H1 4.3120 5.3905 -2.0997 H 1 <0> 0.1188 11 H2 5.8608 5.3261 -1.2248 H 1 <0> 0.1169 12 H3 4.7775 3.9136 -1.2220 H 1 <0> 0.1290 13 H4 3.7245 7.3585 0.8960 H 1 <0> 0.1178 14 H5 5.2562 7.3036 -0.0089 H 1 <0> 0.1171 15 H6 3.7075 7.3681 -0.8838 H 1 <0> 0.1179 16 H7 4.8004 3.9008 1.1767 H 1 <0> 0.1290 17 H8 5.8837 5.3132 1.1739 H 1 <0> 0.1169 18 H9 4.3519 5.3681 2.0789 H 1 <0> 0.1188 19 H10 2.2476 5.4646 -0.8801 H 1 <0> 0.1240 20 H11 2.2646 5.4550 0.8998 H 1 <0> 0.1240 21 H12 3.2039 3.1603 0.8785 H 1 <0> 0.0857 22 H13 3.1869 3.1698 -0.9014 H 1 <0> 0.0857 23 H14 0.7272 3.4820 -0.8762 H 1 <0> 0.0736 24 H15 0.7441 3.4725 0.9036 H 1 <0> 0.0736 25 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7554 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 16 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 1 21 7 23 1 22 7 24 1 23 8 9 2 24 8 25 1 @MOLECULE ZINC00407032 20 19 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-4-methyl-pentanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1443 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0953 3 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1462 4 C4 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1277 5 C5 -0.8659 3.5427 1.2174 C.3 1 <0> 0.0611 6 H1 0.1191 3.9874 1.0751 H 1 <0> 0.0990 7 C6 -1.4597 4.0401 2.5101 C.2 1 <0> 0.4362 8 O1 -2.5467 4.5676 2.5120 O.co2 1 <0> -0.6349 9 O2 -1.7164 3.9109 0.1297 O.3 1 <0> -0.5614 10 H2 0.5293 -0.3651 0.8851 H 1 <0> 0.0520 11 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.0504 12 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0483 13 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0720 14 H6 1.4019 3.1452 0.0056 H 1 <0> 0.0577 15 H7 1.9439 1.6943 0.8826 H 1 <0> 0.0527 16 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.0466 17 H9 -1.7269 1.5708 1.3222 H 1 <0> 0.0560 18 H10 -0.1596 1.7338 2.1500 H 1 <0> 0.0762 19 H11 -2.6112 3.5494 0.1904 H 1 <0> 0.3688 20 O3 -0.7810 3.8971 3.6593 O.co2 1 <0> -0.7671 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC00895526 14 13 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-propanoic acid @ATOM 1 C1 0.4783 3.5436 -1.2909 C.3 1 <0> -0.1190 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.1347 3 H1 0.5324 3.3879 0.8570 H 1 <0> 0.0745 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0957 5 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5822 6 C4 2.5089 3.7156 0.1219 C.2 1 <0> 0.4692 7 O2 3.4932 3.0181 0.1888 O.co2 1 <0> -0.6430 8 H2 -0.5083 3.0876 -1.3735 H 1 <0> 0.0478 9 H3 0.3775 4.6289 -1.2841 H 1 <0> 0.0579 10 H4 1.0907 3.2409 -2.1402 H 1 <0> 0.0425 11 H5 1.8401 1.2428 0.8812 H 1 <0> 0.0464 12 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.0434 13 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3669 14 O3 2.6304 5.0521 0.1493 O.co2 1 <0> -0.7653 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 11 1 10 4 12 1 11 5 13 1 12 6 7 2 13 6 14 1 @MOLECULE ZINC00407031 20 19 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-4-methyl-pentanoic acid @ATOM 1 C1 -0.1391 5.6913 -2.4817 C.3 1 <0> -0.1443 2 C2 0.4627 5.1511 -1.1829 C.3 1 <0> -0.0956 3 C3 -0.3570 5.6542 0.0070 C.3 1 <0> -0.1459 4 C4 0.4398 3.6215 -1.2077 C.3 1 <0> -0.1275 5 C5 1.1715 3.0804 0.0222 C.3 1 <0> 0.0614 6 H1 0.7130 3.4845 0.9247 H 1 <0> 0.0986 7 C6 1.0777 1.5764 0.0413 C.2 1 <0> 0.4362 8 O1 2.0766 0.9073 -0.0783 O.co2 1 <0> -0.6349 9 O2 2.5450 3.4714 -0.0304 O.3 1 <0> -0.5613 10 H2 -1.1472 5.2961 -2.6069 H 1 <0> 0.0520 11 H3 -0.1783 6.7798 -2.4388 H 1 <0> 0.0484 12 H4 0.4794 5.3830 -3.3245 H 1 <0> 0.0502 13 H5 1.4918 5.4975 -1.0876 H 1 <0> 0.0725 14 H6 0.0718 5.2693 0.9323 H 1 <0> 0.0575 15 H7 -0.3407 6.7439 0.0247 H 1 <0> 0.0466 16 H8 -1.3861 5.3077 -0.0882 H 1 <0> 0.0524 17 H9 0.9350 3.2653 -2.1110 H 1 <0> 0.0560 18 H10 -0.5931 3.2734 -1.1983 H 1 <0> 0.0759 19 H11 3.0169 3.1461 -0.8093 H 1 <0> 0.3688 20 O3 -0.1155 0.9803 0.1910 O.co2 1 <0> -0.7671 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC00896832 16 15 0 0 0 SMALL USER_CHARGES 3-methylbutanal @ATOM 1 C1 -2.5426 -0.1308 -0.9787 C.3 1 <0> -0.1562 2 C2 -2.1824 1.3448 -1.1619 C.3 1 <0> -0.0912 3 C3 -3.4637 2.1786 -1.2249 C.3 1 <0> -0.1493 4 C4 -1.3278 1.8115 0.0182 C.3 1 <0> -0.1803 5 C5 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3418 6 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4624 7 H1 -3.1032 -0.2557 -0.0523 H 1 <0> 0.0599 8 H2 -3.1514 -0.4633 -1.8195 H 1 <0> 0.0607 9 H3 -1.6298 -0.7248 -0.9338 H 1 <0> 0.0572 10 H4 -1.6218 1.4696 -2.0883 H 1 <0> 0.0738 11 H5 -3.2071 3.2298 -1.3555 H 1 <0> 0.0569 12 H6 -4.0725 1.8461 -2.0657 H 1 <0> 0.0598 13 H7 -4.0243 2.0537 -0.2986 H 1 <0> 0.0577 14 H8 -1.8092 1.6219 0.8739 H 1 <0> 0.0896 15 H9 -1.1455 2.8828 -0.0664 H 1 <0> 0.0859 16 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0959 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 16 1 @MOLECULE ZINC00895528 14 13 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-propanoic acid @ATOM 1 C1 -2.1214 0.9498 1.3412 C.3 1 <0> -0.1190 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1348 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0745 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0957 5 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5821 6 C4 0.0665 1.1846 2.4845 C.2 1 <0> 0.4692 7 O2 1.1000 0.5716 2.3585 O.co2 1 <0> -0.6430 8 H2 -2.6316 1.3013 2.2380 H 1 <0> 0.0579 9 H3 -2.6966 1.2352 0.4604 H 1 <0> 0.0478 10 H4 -2.0280 -0.1356 1.3781 H 1 <0> 0.0425 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0434 12 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0463 13 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3669 14 O3 -0.3733 1.5141 3.7091 O.co2 1 <0> -0.7652 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 11 1 10 4 12 1 11 5 13 1 12 6 7 2 13 6 14 1 @MOLECULE ZINC00896830 18 17 0 0 0 SMALL USER_CHARGES 3-methylbutan-1-ol @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1526 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0956 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1481 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1174 5 C5 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0720 6 O1 -0.7326 1.4322 3.6790 O.3 1 <0> -0.5770 7 H1 1.4079 2.7053 0.0031 H 1 <0> 0.0564 8 H2 1.9499 1.2543 0.8802 H 1 <0> 0.0552 9 H3 1.9329 1.2639 -0.8996 H 1 <0> 0.0563 10 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0710 11 H5 -0.2425 1.2411 -2.1283 H 1 <0> 0.0570 12 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0557 13 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0560 14 H8 -0.6662 2.6662 1.3180 H 1 <0> 0.0697 15 H9 -1.7755 1.2768 1.2315 H 1 <0> 0.0693 16 H10 -0.1264 -0.1157 2.4522 H 1 <0> 0.0442 17 H11 0.9829 1.2737 2.5386 H 1 <0> 0.0478 18 H12 -0.3632 1.0860 4.5029 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 1 15 5 16 1 16 5 17 1 17 6 18 1 @MOLECULE ZINC08215630 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1309 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0900 3 H1 0.5974 -0.3611 -0.8383 H 1 <0> 0.0887 4 C3 -1.4389 -0.5468 -0.1090 C.3 1 <0> 0.0814 5 H2 -2.1602 0.1942 0.2358 H 1 <0> 0.0886 6 C4 -1.4046 -1.7710 0.8460 C.3 1 <0> 0.0439 7 H3 -2.3912 -1.9709 1.2641 H 1 <0> 0.0734 8 C5 -0.4276 -1.2654 1.9372 C.3 1 <0> 0.2829 9 H4 -0.9559 -0.6418 2.6585 H 1 <0> 0.0728 10 O1 0.5558 -0.4893 1.2307 O.3 1 <0> -0.3386 11 O2 0.1925 -2.3702 2.5983 O.3 1 <0> -0.7491 12 P1 0.6707 -2.3167 4.1347 P.3 1 <0> 2.2698 13 O3 1.6241 -1.1177 4.3358 O.2 1 <0> -1.0956 14 O4 -0.5616 -2.1543 5.0523 O.3 1 <0> -1.1291 15 O5 1.4396 -3.6818 4.5052 O.3 1 <0> -1.0917 16 P2 2.3970 -4.1322 5.7188 P.3 1 <0> 2.2175 17 O6 3.3646 -2.9557 6.0848 O.2 1 <0> -1.1915 18 O7 1.5223 -4.4964 6.9665 O.3 1 <0> -1.2098 19 O8 3.2356 -5.3827 5.2859 O.3 1 <0> -1.2092 20 O9 -0.8856 -2.9262 0.1841 O.3 1 <0> -0.5387 21 O10 -1.7287 -0.9499 -1.4490 O.3 1 <0> -0.5378 22 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.7461 23 P3 1.6773 3.5907 0.0053 P.3 1 <0> 2.1442 24 O12 0.9548 4.2935 -1.1940 O.2 1 <0> -1.2028 25 O13 1.1965 4.2306 1.3521 O.3 1 <0> -1.1905 26 O14 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1760 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0390 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0378 29 H7 -0.8457 -3.7147 0.7424 H 1 <0> 0.3837 30 H8 -2.6226 -1.2983 -1.5704 H 1 <0> 0.3620 @BOND 1 1 2 1 2 1 22 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 14 1 20 12 15 1 21 15 16 1 22 16 17 2 23 16 18 1 24 16 19 1 25 20 29 1 26 21 30 1 27 22 23 1 28 23 24 2 29 23 25 1 30 23 26 1 @MOLECULE ZINC03847491 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3798 0.0096 C.ar 1 <0> -0.0980 2 C2 1.1660 2.0964 0.0022 C.ar 1 <0> -0.0980 3 C3 2.3837 1.4389 -0.0134 C.ar 1 <0> -0.0688 4 C4 2.4207 0.0474 -0.0212 C.ar 1 <0> -0.1200 5 C5 1.2181 -0.6813 -0.0132 C.ar 1 <0> -0.1199 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0688 7 C7 1.2481 -2.1590 -0.0218 C.2 1 <0> 0.4348 8 O1 0.2090 -2.7887 -0.0151 O.2 1 <0> -0.4285 9 C8 2.5440 -2.8695 -0.0392 C.ar 1 <0> -0.1200 10 C9 2.5814 -4.2610 -0.0482 C.ar 1 <0> -0.0688 11 C10 3.7994 -4.9181 -0.0649 C.ar 1 <0> -0.0980 12 C11 4.9819 -4.2014 -0.0722 C.ar 1 <0> -0.0979 13 C12 4.9628 -2.8176 -0.0630 C.ar 1 <0> -0.0688 14 C13 3.7466 -2.1407 -0.0472 C.ar 1 <0> -0.1200 15 C14 3.7166 -0.6630 -0.0384 C.2 1 <0> 0.4348 16 O2 4.7557 -0.0333 -0.0456 O.2 1 <0> -0.4285 17 H1 -0.9611 1.9034 0.0260 H 1 <0> 0.1394 18 H2 1.1392 3.1760 0.0082 H 1 <0> 0.1394 19 H3 3.3037 2.0045 -0.0198 H 1 <0> 0.1443 20 H4 -0.9253 -0.5576 0.0075 H 1 <0> 0.1443 21 H5 1.6616 -4.8268 -0.0418 H 1 <0> 0.1443 22 H6 3.8263 -5.9978 -0.0718 H 1 <0> 0.1394 23 H7 5.9265 -4.7249 -0.0849 H 1 <0> 0.1394 24 H8 5.8900 -2.2638 -0.0688 H 1 <0> 0.1443 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 21 1 19 11 12 ar 20 11 22 1 21 12 13 ar 22 12 23 1 23 13 14 ar 24 13 24 1 25 14 15 1 26 15 16 2 @MOLECULE ZINC00896729 19 19 0 0 0 SMALL USER_CHARGES m-tolylmethanol @ATOM 1 C1 -2.5139 0.9796 0.0192 C.3 1 <0> -0.1159 2 C2 -1.2192 1.7508 0.0173 C.ar 1 <0> -0.0895 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1152 4 C4 1.1748 1.7831 0.0004 C.ar 1 <0> -0.1189 5 C5 1.1561 3.1655 0.0076 C.ar 1 <0> -0.1064 6 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.0916 7 C7 -1.2379 3.1327 0.0303 C.ar 1 <0> -0.1011 8 C8 -0.0705 5.3471 0.0302 C.3 1 <0> 0.1159 9 O1 -0.0896 5.8302 -1.3145 O.3 1 <0> -0.5678 10 H1 -2.8212 0.7881 1.0473 H 1 <0> 0.0714 11 H2 -3.2839 1.5611 -0.4878 H 1 <0> 0.0670 12 H3 -2.3731 0.0319 -0.5005 H 1 <0> 0.0676 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1234 14 H5 2.1173 1.2559 -0.0114 H 1 <0> 0.1248 15 H6 2.0839 3.7182 0.0014 H 1 <0> 0.1223 16 H7 -2.1804 3.6599 0.0422 H 1 <0> 0.1221 17 H8 -0.9605 5.6956 0.5541 H 1 <0> 0.0550 18 H9 0.8192 5.7199 0.5376 H 1 <0> 0.0555 19 H10 -0.1034 6.7944 -1.3859 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 15 1 13 6 7 ar 14 6 8 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE ZINC06070968 35 36 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(4-methylphenoxy)-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1070 2 C2 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1265 3 C3 -1.2257 2.1766 0.0197 C.ar 1 <0> -0.0814 4 C4 -1.2471 3.5578 0.0331 C.ar 1 <0> -0.1741 5 C5 -0.0559 4.2689 0.0251 C.ar 1 <0> 0.1274 6 C6 1.1542 3.5905 0.0099 C.ar 1 <0> -0.1476 7 C7 1.1702 2.2092 0.0027 C.ar 1 <0> -0.0893 8 O1 -0.0743 5.6278 0.0316 O.3 1 <0> -0.3017 9 C8 -1.3562 6.2591 0.0473 C.3 1 <0> 0.2202 10 H1 -1.9343 5.8870 0.8931 H 1 <0> 0.0688 11 C9 -1.1776 7.7740 0.1779 C.3 1 <0> 0.0635 12 H2 -0.5652 8.1409 -0.6458 H 1 <0> 0.0861 13 C10 -2.5524 8.4480 0.1331 C.3 1 <0> 0.1264 14 H3 -3.1483 8.1204 0.9850 H 1 <0> 0.0719 15 C11 -3.2593 8.0558 -1.1679 C.3 1 <0> 0.1082 16 H4 -2.6900 8.4283 -2.0195 H 1 <0> 0.0671 17 C12 -3.3575 6.5300 -1.2462 C.3 1 <0> 0.0224 18 H5 -3.9620 6.1614 -0.4175 H 1 <0> 0.0737 19 O2 -2.0472 5.9651 -1.1685 O.3 1 <0> -0.3581 20 C13 -3.9989 6.1340 -2.5511 C.2 1 <0> 0.4752 21 O3 -3.3646 5.5158 -3.3730 O.co2 1 <0> -0.5993 22 O4 -4.5719 8.6203 -1.1872 O.3 1 <0> -0.5543 23 O5 -2.3908 9.8671 0.1803 O.3 1 <0> -0.5425 24 O6 -0.5386 8.0742 1.4203 O.3 1 <0> -0.5570 25 H6 0.0168 -0.3729 1.0276 H 1 <0> 0.0648 26 H7 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0641 27 H8 0.8920 -0.3525 -0.5222 H 1 <0> 0.0628 28 H9 -2.1528 1.6226 0.0207 H 1 <0> 0.1239 29 H10 -2.1903 4.0836 0.0445 H 1 <0> 0.1313 30 H11 2.0828 4.1418 0.0032 H 1 <0> 0.1281 31 H12 2.1119 1.6806 -0.0091 H 1 <0> 0.1259 32 H13 -5.0798 8.4080 -1.9822 H 1 <0> 0.4012 33 H14 -1.9492 10.1863 0.9792 H 1 <0> 0.3794 34 H15 0.3365 7.6746 1.5191 H 1 <0> 0.3896 35 O7 -5.2748 6.4680 -2.8004 O.co2 1 <0> -0.7434 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 28 1 9 4 5 ar 10 4 29 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 30 1 15 7 31 1 16 8 9 1 17 9 10 1 18 9 19 1 19 9 11 1 20 11 12 1 21 11 13 1 22 11 24 1 23 13 14 1 24 13 15 1 25 13 23 1 26 15 16 1 27 15 17 1 28 15 22 1 29 17 18 1 30 17 19 1 31 17 20 1 32 20 21 2 33 20 35 1 34 22 32 1 35 23 33 1 36 24 34 1 @MOLECULE ZINC03896824 26 28 0 0 0 SMALL USER_CHARGES 9,10-dioxoanthracene-2-carboxylic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1052 2 C2 1.1782 1.7791 0.0004 C.ar 1 <0> -0.1027 3 C3 1.1750 3.1631 0.0074 C.ar 1 <0> -0.0731 4 C4 -0.0333 3.8542 0.0226 C.ar 1 <0> -0.1106 5 C5 -1.2443 3.1390 0.0308 C.ar 1 <0> -0.1154 6 C6 -1.2228 1.7469 0.0174 C.ar 1 <0> -0.0724 7 C7 -2.5316 3.8638 0.0475 C.2 1 <0> 0.4390 8 O1 -3.5774 3.2459 0.0541 O.2 1 <0> -0.4400 9 C8 -2.5453 5.3441 0.0556 C.ar 1 <0> -0.1325 10 C9 -3.7560 6.0310 0.0717 C.ar 1 <0> -0.0813 11 C10 -3.7689 7.4132 0.0793 C.ar 1 <0> -0.0588 12 C11 -2.5702 8.1277 0.0717 C.ar 1 <0> -0.0905 13 C12 -1.3504 7.4489 0.0555 C.ar 1 <0> -0.0324 14 C13 -1.3334 6.0584 0.0474 C.ar 1 <0> -0.1413 15 C14 -0.0462 5.3319 0.0307 C.2 1 <0> 0.4353 16 O2 1.0003 5.9491 0.0233 O.2 1 <0> -0.4316 17 C15 -2.5921 9.6066 0.0804 C.2 1 <0> 0.4872 18 O3 -1.5495 10.2294 0.0735 O.co2 1 <0> -0.6190 19 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1348 20 H2 2.1167 1.2448 -0.0115 H 1 <0> 0.1351 21 H3 2.1085 3.7061 0.0014 H 1 <0> 0.1427 22 H4 -2.1491 1.1916 0.0184 H 1 <0> 0.1417 23 H5 -4.6867 5.4832 0.0780 H 1 <0> 0.1390 24 H6 -4.7104 7.9422 0.0915 H 1 <0> 0.1471 25 H7 -0.4228 8.0019 0.0490 H 1 <0> 0.1484 26 O4 -3.7683 10.2627 0.0961 O.co2 1 <0> -0.7434 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 23 1 19 11 12 ar 20 11 24 1 21 12 13 ar 22 12 17 1 23 13 14 ar 24 13 25 1 25 14 15 1 26 15 16 2 27 17 18 2 28 17 26 1 @MOLECULE ZINC03920027 65 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 2.0762 -2.0680 -3.0529 C.3 1 <0> -0.1442 2 C2 1.4995 -2.9513 -1.9448 C.3 1 <0> -0.1154 3 C3 -0.0052 -2.9451 -2.0293 C.2 1 <0> 0.4591 4 O1 -0.5593 -2.3003 -2.8879 O.2 1 <0> -0.4883 5 O2 -0.7297 -3.6559 -1.1509 O.3 1 <0> -0.3249 6 C4 -2.1513 -3.5408 -1.2391 C.3 1 <0> 0.1202 7 C5 -2.6055 -2.1335 -0.7777 C.3 1 <0> -0.0974 8 H1 -3.2065 -1.6609 -1.5546 H 1 <0> 0.0987 9 C6 -3.4601 -2.3466 0.5016 C.3 1 <0> -0.1096 10 C7 -2.9539 -3.6925 1.0321 C.3 1 <0> -0.0814 11 H2 -1.9799 -3.5713 1.5060 H 1 <0> 0.0943 12 C8 -2.8212 -4.5164 -0.2768 C.3 1 <0> -0.0391 13 C9 -2.0428 -5.7732 0.0621 C.3 1 <0> -0.1330 14 C10 -2.9031 -6.5899 1.0394 C.3 1 <0> 0.0913 15 H3 -2.3560 -7.4864 1.3310 H 1 <0> 0.0777 16 C11 -3.2485 -5.7885 2.2909 C.3 1 <0> 0.1559 17 C12 -3.9008 -4.4364 1.9562 C.3 1 <0> -0.0967 18 H4 -4.8492 -4.6111 1.4480 H 1 <0> 0.1158 19 C13 -4.1210 -3.6270 3.2357 C.3 1 <0> -0.1403 20 C14 -5.1070 -4.3626 4.1488 C.3 1 <0> 0.1254 21 H5 -6.0834 -4.4177 3.6674 H 1 <0> 0.1070 22 C15 -4.5744 -5.7629 4.3883 C.2 1 <0> -0.0812 23 C16 -4.4660 -6.2051 5.6334 C.2 1 <0> -0.1935 24 C17 -3.9346 -7.5495 5.9061 C.2 1 <0> 0.4079 25 O3 -3.8702 -7.9740 7.0448 O.2 1 <0> -0.4466 26 C18 -3.4828 -8.3702 4.7698 C.2 1 <0> -0.2033 27 C19 -3.6070 -7.9111 3.5344 C.2 1 <0> -0.0714 28 C20 -4.2086 -6.6015 3.1642 C.3 1 <0> -0.0192 29 C21 -5.4708 -6.8712 2.3426 C.3 1 <0> -0.1375 30 F1 -5.2187 -3.6841 5.3671 F 1 <0> -0.1967 31 F2 -2.0770 -5.5317 3.0110 F 1 <0> -0.1879 32 O4 -4.1137 -6.9750 0.3851 O.3 1 <0> -0.5419 33 C22 -4.2105 -4.8881 -0.7989 C.3 1 <0> -0.1695 34 C23 -1.3860 -1.2667 -0.4576 C.3 1 <0> -0.1675 35 C24 -2.6091 -3.8025 -2.6508 C.2 1 <0> 0.3223 36 O5 -3.5278 -3.1633 -3.1190 O.2 1 <0> -0.4291 37 S1 -1.8562 -4.9655 -3.5653 S.3 1 <0> -0.1184 38 C25 -2.7353 -4.9140 -5.1512 C.3 1 <0> 0.0842 39 F3 -2.3374 -3.7807 -5.8684 F 1 <0> -0.1808 40 H6 3.1645 -2.0725 -2.9917 H 1 <0> 0.0725 41 H7 1.7653 -2.4537 -4.0238 H 1 <0> 0.0664 42 H8 1.7098 -1.0485 -2.9326 H 1 <0> 0.0641 43 H9 1.8659 -3.9708 -2.0650 H 1 <0> 0.1087 44 H10 1.8104 -2.5657 -0.9738 H 1 <0> 0.1070 45 H11 -3.2755 -1.5528 1.2253 H 1 <0> 0.0808 46 H12 -4.5197 -2.4041 0.2524 H 1 <0> 0.0779 47 H13 -1.8589 -6.3516 -0.8433 H 1 <0> 0.0843 48 H14 -1.0963 -5.5080 0.5331 H 1 <0> 0.0933 49 H15 -3.1703 -3.5025 3.7542 H 1 <0> 0.0896 50 H16 -4.5250 -2.6474 2.9802 H 1 <0> 0.0939 51 H17 -4.7700 -5.5728 6.4545 H 1 <0> 0.1482 52 H18 -3.0508 -9.3445 4.9440 H 1 <0> 0.1445 53 H19 -3.2592 -8.5353 2.7245 H 1 <0> 0.1290 54 H20 -5.2851 -7.6922 1.6501 H 1 <0> 0.1044 55 H21 -6.2894 -7.1379 3.0111 H 1 <0> 0.0579 56 H22 -5.7372 -5.9756 1.7813 H 1 <0> 0.0747 57 H23 -3.9789 -7.5172 -0.4042 H 1 <0> 0.3805 58 H24 -4.1133 -5.6177 -1.6029 H 1 <0> 0.0573 59 H25 -4.8005 -5.3166 0.0113 H 1 <0> 0.1163 60 H26 -4.7075 -3.9948 -1.1772 H 1 <0> 0.0564 61 H27 -0.8503 -1.0388 -1.3792 H 1 <0> 0.0705 62 H28 -1.7128 -0.3388 0.0116 H 1 <0> 0.0676 63 H29 -0.7261 -1.8051 0.2226 H 1 <0> 0.0641 64 H30 -2.4997 -5.8093 -5.7265 H 1 <0> 0.1340 65 H31 -3.8093 -4.8708 -4.9700 H 1 <0> 0.1109 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 43 1 7 2 44 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 12 1 12 6 7 1 13 6 35 1 14 7 8 1 15 7 9 1 16 7 34 1 17 9 10 1 18 9 45 1 19 9 46 1 20 10 11 1 21 10 17 1 22 10 12 1 23 12 13 1 24 12 33 1 25 13 14 1 26 13 47 1 27 13 48 1 28 14 15 1 29 14 16 1 30 14 32 1 31 16 28 1 32 16 17 1 33 16 31 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 49 1 38 19 50 1 39 20 21 1 40 20 22 1 41 20 30 1 42 22 28 1 43 22 23 2 44 23 24 1 45 23 51 1 46 24 25 2 47 24 26 1 48 26 27 2 49 26 52 1 50 27 28 1 51 27 53 1 52 28 29 1 53 29 54 1 54 29 55 1 55 29 56 1 56 32 57 1 57 33 58 1 58 33 59 1 59 33 60 1 60 34 61 1 61 34 62 1 62 34 63 1 63 35 36 2 64 35 37 1 65 37 38 1 66 38 39 1 67 38 64 1 68 38 65 1 @MOLECULE ZINC01532708 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0984 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.0965 3 C3 -2.1115 1.7950 -1.1564 C.ar 1 <0> 0.0651 4 C4 -2.7717 2.2565 -2.2909 C.ar 1 <0> -0.1560 5 C5 -2.0282 2.4885 -3.4366 C.ar 1 <0> -0.0804 6 C6 -0.6656 2.2557 -3.4156 C.ar 1 <0> 0.1425 7 N1 -0.0697 1.8229 -2.3220 N.ar 1 <0> -0.4460 8 C7 -2.6970 2.9882 -4.6912 C.3 1 <0> 0.1565 9 O1 -1.7196 3.1457 -5.7217 O.3 1 <0> -0.7427 10 P1 -2.0819 3.6646 -7.2021 P.3 1 <0> 2.1075 11 O2 -3.2033 2.7575 -7.8135 O.2 1 <0> -1.1760 12 O3 -2.5905 5.1445 -7.1268 O.3 1 <0> -1.1763 13 O4 -0.8044 3.5968 -8.1064 O.3 1 <0> -1.1499 14 C8 -4.2592 2.4977 -2.2739 C.3 1 <0> 0.0455 15 N2 -4.5260 3.8825 -1.8628 N.4 1 <0> -0.6340 16 O5 -2.7992 1.5528 -0.0094 O.3 1 <0> -0.4837 17 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0814 18 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0802 19 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0728 20 H4 -0.0808 2.4344 -4.3058 H 1 <0> 0.1921 21 H5 -3.4507 2.2692 -5.0122 H 1 <0> 0.0684 22 H6 -3.1725 3.9485 -4.4917 H 1 <0> 0.0472 23 H7 -4.6659 2.3299 -3.2712 H 1 <0> 0.1507 24 H8 -4.7304 1.8123 -1.5694 H 1 <0> 0.1480 25 H9 -5.5220 4.0440 -1.8515 H 1 <0> 0.4378 26 H10 -4.1496 4.0378 -0.9397 H 1 <0> 0.4262 27 H11 -4.0899 4.5169 -2.5150 H 1 <0> 0.4421 28 H12 -2.8599 2.3160 0.5814 H 1 <0> 0.3830 @BOND 1 1 17 1 2 1 18 1 3 1 19 1 4 1 2 1 5 2 3 ar 6 2 7 ar 7 3 16 1 8 3 4 ar 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 14 15 1 23 14 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 28 16 28 1 @MOLECULE ZINC01532704 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1653 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4990 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5688 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6850 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0723 6 H1 -0.5565 -2.5123 -0.3315 H 1 <0> 0.0753 7 C4 -0.5952 -2.6477 -2.4812 C.3 1 <0> -0.0818 8 C5 -2.0750 -2.2627 -2.5324 C.3 1 <0> -0.1767 9 C6 -2.6809 -2.7662 -3.8171 C.2 1 <0> 0.4907 10 O2 -1.9928 -3.3764 -4.6175 O.co2 1 <0> -0.6976 11 O3 -3.8591 -2.5633 -4.0561 O.co2 1 <0> -0.7203 12 C7 1.4431 -2.6201 -1.0692 C.2 1 <0> 0.4976 13 O4 1.6857 -3.6853 -0.5278 O.co2 1 <0> -0.7029 14 O5 2.3520 -1.9463 -1.5236 O.co2 1 <0> -0.7011 15 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0843 16 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0727 17 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0806 18 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3924 19 H6 -0.0741 -2.2013 -3.3281 H 1 <0> 0.0599 20 H7 -0.5002 -3.7326 -2.5269 H 1 <0> 0.0708 21 H8 -2.5962 -2.7091 -1.6855 H 1 <0> 0.0522 22 H9 -2.1700 -1.1778 -2.4867 H 1 <0> 0.0517 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 12 1 12 7 8 1 13 7 19 1 14 7 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 2 19 9 11 1 20 12 13 2 21 12 14 1 @MOLECULE ZINC01532688 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0378 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.1549 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0318 4 C3 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0318 5 C4 0.6564 -0.4549 -1.1482 C.2 1 <0> -0.4658 6 C5 1.1370 0.4123 -2.0151 C.2 1 <0> 0.2564 7 O1 1.7720 -0.0252 -3.1313 O.3 1 <0> -0.6821 8 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1119 9 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1119 10 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1026 11 H4 0.2024 -0.1392 2.0889 H 1 <0> 0.0950 12 H5 0.7273 -1.5806 1.1861 H 1 <0> 0.1052 13 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1078 14 H7 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1078 15 H8 -1.3613 -1.6024 0.0064 H 1 <0> 0.1052 16 H9 -1.8863 -0.1610 0.9092 H 1 <0> 0.0950 17 H10 0.7679 -1.5144 -1.3259 H 1 <0> 0.1454 18 H11 1.0256 1.4718 -1.8374 H 1 <0> 0.0599 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 14 1 12 4 15 1 13 4 16 1 14 5 6 2 15 5 17 1 16 6 7 1 17 6 18 1 @MOLECULE ZINC01532678 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1670 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1256 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0523 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.1378 5 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4847 6 O1 -1.0650 -2.5627 1.1714 O.co2 1 <0> -0.6271 7 O2 -1.7461 -2.7250 -0.8209 O.co2 1 <0> -0.6614 8 N1 -2.1072 -0.1473 -1.2339 N.4 1 <0> -0.6152 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0084 10 N2 1.3968 3.5242 0.0076 N.4 1 <0> -0.6387 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0785 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1011 13 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0943 14 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1225 15 H6 -2.1205 0.8587 -1.3113 H 1 <0> 0.4064 16 H7 -1.6103 -0.5386 -2.0201 H 1 <0> 0.4343 17 H8 1.9439 1.6943 0.8826 H 1 <0> 0.1427 18 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.1386 19 H10 0.9088 3.8584 -0.8098 H 1 <0> 0.4341 20 H11 0.9245 3.8496 0.8378 H 1 <0> 0.4372 21 H12 2.3434 3.8734 0.0005 H 1 <0> 0.4431 22 H13 -3.0538 -0.4965 -1.2267 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 9 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 15 1 14 8 16 1 15 8 22 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE ZINC01532673 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5593 1.3331 -0.0212 C.3 1 <0> -0.0941 2 C2 0.8470 -0.1459 -0.2869 C.3 1 <0> -0.0468 3 H1 1.5680 -0.5127 0.4436 H 1 <0> 0.1505 4 C3 -0.4316 -0.9351 -0.1706 C.2 1 <0> 0.4939 5 O1 -0.9426 -1.4180 -1.1667 O.co2 1 <0> -0.6568 6 O2 -0.9550 -1.0907 0.9195 O.co2 1 <0> -0.6233 7 N1 1.3977 -0.3023 -1.6397 N.4 1 <0> -0.6143 8 S1 2.1196 2.2581 0.0007 S.3 1 <0> -0.1755 9 S2 2.6162 2.4400 -1.9799 S.3 1 <0> -0.1747 10 C4 1.7035 3.9087 -2.5281 C.3 1 <0> -0.0941 11 C5 2.4128 5.1673 -2.0245 C.3 1 <0> -0.0469 12 H2 3.4543 5.1505 -2.3454 H 1 <0> 0.1504 13 C6 1.7326 6.3875 -2.5899 C.2 1 <0> 0.4939 14 O3 1.0874 7.1195 -1.8588 O.co2 1 <0> -0.6569 15 O4 1.8275 6.6426 -3.7783 O.co2 1 <0> -0.6233 16 N2 2.3531 5.2091 -0.5573 N.4 1 <0> -0.6144 17 H3 -0.0845 1.7252 -0.8085 H 1 <0> 0.1183 18 H4 0.0606 1.4389 0.9423 H 1 <0> 0.1688 19 H5 0.7853 0.1441 -2.3058 H 1 <0> 0.4301 20 H6 2.3105 0.1254 -1.6828 H 1 <0> 0.4098 21 H7 1.6629 3.9257 -3.6172 H 1 <0> 0.1689 22 H8 0.6904 3.8775 -2.1272 H 1 <0> 0.1183 23 H9 2.9005 4.4518 -0.1767 H 1 <0> 0.4095 24 H10 2.7234 6.0890 -0.2306 H 1 <0> 0.4390 25 H11 1.4755 -1.2840 -1.8598 H 1 <0> 0.4393 26 H12 1.3944 5.1153 -0.2569 H 1 <0> 0.4303 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 19 1 11 7 20 1 12 7 25 1 13 8 9 1 14 9 10 1 15 10 11 1 16 10 21 1 17 10 22 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 2 22 13 15 1 23 16 23 1 24 16 24 1 25 16 26 1 @MOLECULE ZINC01532654 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0927 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1527 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0100 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.6376 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1869 6 C5 1.3963 3.5622 0.0079 C.2 1 <0> 0.4853 7 O1 0.3323 4.1574 0.0212 O.co2 1 <0> -0.6980 8 O2 2.4437 4.1861 0.0012 O.co2 1 <0> -0.6951 9 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0712 10 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0712 11 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0809 12 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0809 13 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.1331 14 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1331 15 H7 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4327 16 H8 -0.9254 -2.3367 0.8222 H 1 <0> 0.4327 17 H9 1.9439 1.6943 0.8826 H 1 <0> 0.0595 18 H10 1.9269 1.7038 -0.8972 H 1 <0> 0.0595 19 H11 -2.3600 -2.3517 0.0120 H 1 <0> 0.4328 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 15 1 12 4 16 1 13 4 19 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 2 18 6 8 1 @MOLECULE ZINC01532620 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1250 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1856 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4870 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6970 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.6862 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0130 7 N1 1.3968 3.5242 0.0076 N.4 1 <0> -0.6362 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0846 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0846 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0679 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0679 12 H5 1.9439 1.6943 0.8826 H 1 <0> 0.1275 13 H6 1.9269 1.7038 -0.8972 H 1 <0> 0.1275 14 H7 2.3434 3.8734 0.0005 H 1 <0> 0.4293 15 H8 0.9088 3.8584 -0.8098 H 1 <0> 0.4334 16 H9 0.9245 3.8496 0.8378 H 1 <0> 0.4334 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE ZINC01532617 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1537 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1035 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1363 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0953 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0940 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0626 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1415 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0441 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5976 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4118 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0950 12 C10 0.2425 -3.5844 -1.4338 C.2 1 <0> 0.2982 13 O1 0.6586 -2.9153 -2.3491 O.2 1 <0> -0.4492 14 C11 -0.6920 -4.7181 -1.7021 C.2 1 <0> 0.4657 15 O2 -1.0353 -4.9683 -2.8462 O.co2 1 <0> -0.6565 16 O3 -1.1124 -5.3943 -0.7771 O.co2 1 <0> -0.6689 17 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1193 18 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1204 19 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1150 20 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1207 21 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1680 22 H7 1.1742 -4.1414 0.4036 H 1 <0> 0.1001 23 H8 -0.2127 -3.0396 0.5787 H 1 <0> 0.1001 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 21 1 17 9 10 1 18 11 12 1 19 11 22 1 20 11 23 1 21 12 13 2 22 12 14 1 23 14 15 2 24 14 16 1 @MOLECULE ZINC01532614 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1429 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1256 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0482 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1338 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4869 6 O1 -1.3670 -2.7340 0.8784 O.co2 1 <0> -0.6677 7 O2 -1.4508 -2.5500 -1.2236 O.co2 1 <0> -0.6354 8 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.6151 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1355 10 N2 1.3968 3.5202 0.0076 N.am 1 <0> -0.7490 11 C6 2.5547 4.2099 0.0003 C.2 1 <0> 0.7036 12 O3 3.6158 3.6164 -0.0130 O.2 1 <0> -0.5888 13 N3 2.5365 5.5575 0.0077 N.am 1 <0> -0.8668 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0829 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0613 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1118 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0895 18 H6 -3.0299 -0.5100 1.2835 H 1 <0> 0.4310 19 H7 -1.5715 -0.5604 2.0487 H 1 <0> 0.4337 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0722 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0756 22 H10 0.5503 3.9937 0.0183 H 1 <0> 0.3957 23 H11 1.6900 6.0310 0.0183 H 1 <0> 0.3968 24 H12 3.3698 6.0539 0.0024 H 1 <0> 0.4174 25 H13 -2.0949 0.8443 1.3648 H 1 <0> 0.4118 @BOND 1 1 2 1 2 1 9 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 18 1 14 8 19 1 15 8 25 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 am 20 10 22 1 21 11 12 2 22 11 13 am 23 13 23 1 24 13 24 1 @MOLECULE ZINC01532612 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1525 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1508 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0098 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.5105 5 C4 -2.7915 -2.5110 0.0152 C.3 1 <0> -0.0048 6 C5 -2.7708 -4.0408 0.0068 C.3 1 <0> -0.1881 7 C6 -4.2062 -4.5704 0.0177 C.3 1 <0> -0.0022 8 N2 -4.1863 -6.0392 0.0096 N.4 1 <0> -0.6386 9 C7 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0083 10 N3 1.3968 3.5242 0.0076 N.4 1 <0> -0.6396 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1012 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1012 13 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1018 14 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1017 15 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.1401 16 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1401 17 H7 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4346 18 H8 -3.3017 -2.1594 0.9120 H 1 <0> 0.1457 19 H9 -3.3187 -2.1499 -0.8678 H 1 <0> 0.1457 20 H10 -2.2606 -4.3923 -0.8900 H 1 <0> 0.1137 21 H11 -2.2436 -4.4019 0.8899 H 1 <0> 0.1137 22 H12 -4.7164 -4.2189 0.9145 H 1 <0> 0.1458 23 H13 -4.7334 -4.2093 -0.8654 H 1 <0> 0.1458 24 H14 -3.7140 -6.3646 -0.8206 H 1 <0> 0.4411 25 H15 -3.6982 -6.3735 0.8270 H 1 <0> 0.4411 26 H16 1.9439 1.6943 0.8826 H 1 <0> 0.1382 27 H17 1.9269 1.7038 -0.8972 H 1 <0> 0.1382 28 H18 0.9088 3.8584 -0.8098 H 1 <0> 0.4394 29 H19 0.9245 3.8496 0.8378 H 1 <0> 0.4394 30 H20 -5.1329 -6.3885 0.0168 H 1 <0> 0.4534 31 H21 2.3434 3.8734 0.0005 H 1 <0> 0.4488 32 H22 -0.9254 -2.3367 0.8222 H 1 <0> 0.4346 @BOND 1 1 2 1 2 1 9 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 30 1 26 9 10 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 31 1 @MOLECULE ZINC01532610 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1225 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0204 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.1234 4 N1 -1.4312 -1.9116 0.0055 N.pl3 1 <0> -0.5753 5 C3 -2.6580 -2.5167 0.0139 C.cat 1 <0> 0.7690 6 N2 -3.7654 -1.7767 0.0285 N.pl3 1 <0> -0.7777 7 N3 -2.7451 -3.8457 0.0076 N.pl3 1 <0> -0.7863 8 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0442 9 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1413 10 C5 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4861 11 O2 1.3672 4.2462 0.8898 O.co2 1 <0> -0.6556 12 O3 1.4108 4.0849 -1.2153 O.co2 1 <0> -0.6233 13 N4 2.0906 1.6690 1.2464 N.4 1 <0> -0.6183 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1271 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1053 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0942 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0706 18 H6 -0.6247 -2.4505 -0.0051 H 1 <0> 0.4446 19 H7 -3.7019 -0.8088 0.0331 H 1 <0> 0.4478 20 H8 -1.9387 -4.3846 -0.0030 H 1 <0> 0.4419 21 H9 -3.6151 -4.2748 0.0136 H 1 <0> 0.4495 22 H10 2.1039 0.6630 1.3237 H 1 <0> 0.4083 23 H11 3.0372 2.0182 1.2392 H 1 <0> 0.4399 24 H12 1.5937 2.0603 2.0325 H 1 <0> 0.4372 25 H13 -4.6353 -2.2057 0.0345 H 1 <0> 0.4434 @BOND 1 1 2 1 2 1 8 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 4 18 1 11 5 6 2 12 5 7 1 13 6 19 1 14 6 25 1 15 7 20 1 16 7 21 1 17 8 9 1 18 8 10 1 19 8 13 1 20 10 11 2 21 10 12 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE ZINC00160790 18 18 0 0 0 SMALL USER_CHARGES 2-(4-methylthiazol-5-yl)ethanol @ATOM 1 C1 1.1382 -2.1825 -0.0200 C.3 1 <0> -0.0845 2 C2 1.1345 -0.6756 -0.0124 C.2 1 <0> 0.0574 3 C3 2.2986 0.0226 -0.0198 C.2 1 <0> -0.1807 4 S1 1.6767 1.6979 -0.0048 S.3 1 <0> 0.0389 5 C4 -0.0157 1.3088 0.0092 C.2 1 <0> 0.0708 6 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5049 7 C5 3.7204 -0.4764 -0.0360 C.3 1 <0> -0.0290 8 C6 4.1879 -0.6376 -1.4839 C.3 1 <0> 0.0813 9 O1 5.5361 -1.1108 -1.4994 O.3 1 <0> -0.5729 10 H1 1.1295 -2.5407 -1.0495 H 1 <0> 0.0749 11 H2 2.0338 -2.5462 0.4836 H 1 <0> 0.0754 12 H3 0.2539 -2.5507 0.5002 H 1 <0> 0.0761 13 H4 -0.8652 1.9757 0.0171 H 1 <0> 0.2248 14 H5 4.3629 0.2402 0.4756 H 1 <0> 0.0889 15 H6 3.7734 -1.4393 0.4722 H 1 <0> 0.0982 16 H7 3.5454 -1.3543 -1.9955 H 1 <0> 0.0509 17 H8 4.1349 0.3253 -1.9921 H 1 <0> 0.0487 18 H9 5.8988 -1.2363 -2.3869 H 1 <0> 0.3857 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 7 1 9 4 5 1 10 5 6 2 11 5 13 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 1 16 8 16 1 17 8 17 1 18 9 18 1 @MOLECULE ZINC00896629 19 19 0 0 0 SMALL USER_CHARGES 3-oxo-3-phenyl-propanoic acid @ATOM 1 C1 -0.0555 4.2372 0.0248 C.ar 1 <0> -0.1043 2 C2 1.1544 3.5653 0.0097 C.ar 1 <0> -0.1349 3 C3 1.1815 2.1867 0.0025 C.ar 1 <0> -0.0711 4 C4 -0.0179 1.4674 0.0101 C.ar 1 <0> -0.1523 5 C5 -1.2364 2.1538 0.0196 C.ar 1 <0> -0.0779 6 C6 -1.2467 3.5326 0.0320 C.ar 1 <0> -0.1346 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3791 8 O1 1.0602 -0.5960 -0.0113 O.2 1 <0> -0.4016 9 C8 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.2018 10 C9 -0.9972 -2.2530 -0.0005 C.2 1 <0> 0.4577 11 O2 0.1473 -2.6402 -0.0135 O.co2 1 <0> -0.6054 12 H1 -0.0701 5.3171 0.0308 H 1 <0> 0.1214 13 H2 2.0798 4.1222 0.0039 H 1 <0> 0.1239 14 H3 2.1264 1.6638 -0.0093 H 1 <0> 0.1319 15 H4 -2.1667 1.6054 0.0214 H 1 <0> 0.1335 16 H5 -2.1868 4.0641 0.0431 H 1 <0> 0.1250 17 H6 -1.8124 -0.5453 0.8329 H 1 <0> 0.0897 18 H7 -1.8762 -0.5150 -0.8728 H 1 <0> 0.0969 19 O3 -2.0055 -3.1390 0.0043 O.co2 1 <0> -0.7750 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 19 1 @MOLECULE ZINC01532609 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1144 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1558 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5144 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5297 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.8561 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0496 7 H1 1.9696 1.6236 0.8338 H 1 <0> 0.1348 8 C5 1.3993 3.5565 0.1316 C.2 1 <0> 0.4882 9 O2 1.4342 4.0717 1.2361 O.co2 1 <0> -0.6350 10 O3 1.3504 4.2557 -0.8660 O.co2 1 <0> -0.6670 11 N2 2.0667 1.6824 -1.2639 N.4 1 <0> -0.6153 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0933 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1150 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0856 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1073 16 H6 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4018 17 H7 -2.5500 -2.1897 0.0146 H 1 <0> 0.4060 18 H8 1.5549 2.0821 -2.0362 H 1 <0> 0.4343 19 H9 3.0133 2.0317 -1.2711 H 1 <0> 0.4315 20 H10 2.0783 0.6774 -1.3524 H 1 <0> 0.4106 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 am 10 5 16 1 11 5 17 1 12 6 7 1 13 6 8 1 14 6 11 1 15 8 9 2 16 8 10 1 17 11 18 1 18 11 19 1 19 11 20 1 @MOLECULE ZINC01592424 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0471 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5104 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0102 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> -0.0598 5 C4 1.4158 -2.4937 -2.4549 C.2 1 <0> -0.2082 6 C5 0.8395 -2.8444 -3.6155 C.2 1 <0> 0.0910 7 N2 1.7962 -3.2332 -4.5128 N.pl3 1 <0> -0.5868 8 H1 1.6221 -3.5301 -5.4196 H 1 <0> 0.4246 9 C6 3.0452 -3.1395 -3.9356 C.ar 1 <0> 0.0863 10 C7 2.8606 -2.6667 -2.6239 C.ar 1 <0> -0.0839 11 C8 3.9644 -2.4668 -1.7923 C.ar 1 <0> -0.1138 12 C9 5.2333 -2.7327 -2.2672 C.ar 1 <0> 0.0949 13 C10 5.4130 -3.1974 -3.5673 C.ar 1 <0> -0.1182 14 C11 4.3310 -3.4054 -4.3937 C.ar 1 <0> -0.1026 15 O1 6.3121 -2.5394 -1.4620 O.3 1 <0> -0.4977 16 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1231 17 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1227 18 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1260 19 H5 0.4901 -0.3383 0.8195 H 1 <0> 0.4301 20 H6 0.1625 -0.1167 -2.0897 H 1 <0> 0.1310 21 H7 1.7123 -0.1005 -1.2143 H 1 <0> 0.1315 22 H8 1.2376 -2.3687 -0.3319 H 1 <0> 0.0918 23 H9 -0.3122 -2.3849 -1.2073 H 1 <0> 0.0923 24 H10 -0.2223 -2.8231 -3.8117 H 1 <0> 0.1749 25 H11 3.8264 -2.1061 -0.7837 H 1 <0> 0.1253 26 H12 6.4097 -3.4020 -3.9293 H 1 <0> 0.1386 27 H13 4.4820 -3.7647 -5.4009 H 1 <0> 0.1313 28 H14 6.5577 -3.3158 -0.9405 H 1 <0> 0.3939 29 H15 -0.9445 -0.3533 0.0092 H 1 <0> 0.4295 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 29 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 10 1 15 5 6 2 16 6 7 1 17 6 24 1 18 7 8 1 19 7 9 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 11 12 ar 24 11 25 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 26 1 29 14 27 1 30 15 28 1 @MOLECULE ZINC01532588 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0280 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0397 3 H1 1.4066 3.0425 -0.0396 H 1 <0> 0.0757 4 C3 2.1472 1.4060 -1.2327 C.3 1 <0> 0.1230 5 H2 1.6615 1.7737 -2.1366 H 1 <0> 0.0850 6 C4 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.1018 7 H3 2.6199 -0.4939 -0.3286 H 1 <0> 0.0929 8 C5 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2281 9 H4 0.5834 -1.6601 -1.0883 H 1 <0> 0.1082 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3838 11 O2 -0.0513 -0.1337 -2.3276 O.3 1 <0> -0.5671 12 O3 2.7051 -0.6447 -2.3881 O.3 1 <0> -0.5424 13 O4 3.5097 1.8364 -1.2134 O.3 1 <0> -0.5447 14 O5 2.0947 1.5253 1.1835 O.3 1 <0> -0.5464 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.1048 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.0727 17 H7 -0.9851 -0.3832 -2.3591 H 1 <0> 0.3858 18 H8 2.7051 -1.6104 -2.4386 H 1 <0> 0.3799 19 H9 3.6189 2.7972 -1.2218 H 1 <0> 0.3787 20 H10 1.6842 1.8330 2.0032 H 1 <0> 0.3800 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC01532583 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5216 0.0104 C.3 1 <0> -0.1443 2 C2 1.2815 2.3325 0.0023 C.3 1 <0> -0.0551 3 S1 2.5388 1.2528 0.8324 S.3 1 <0> -0.1949 4 S2 1.7599 -0.5564 0.1294 S.3 1 <0> -0.1745 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0276 6 H1 -0.5658 -0.3846 0.8510 H 1 <0> 0.1119 7 C4 -0.6091 -0.5219 -1.3015 C.3 1 <0> -0.1056 8 C5 -0.6997 -2.0484 -1.2512 C.3 1 <0> -0.1227 9 C6 -1.3109 -2.5663 -2.5547 C.3 1 <0> -0.1038 10 C7 -1.4015 -4.0928 -2.5044 C.3 1 <0> -0.1436 11 C8 -2.0035 -4.6029 -3.7883 C.2 1 <0> 0.5144 12 O1 -2.3281 -3.8224 -4.6579 O.2 1 <0> -0.5436 13 N1 -2.1811 -5.9265 -3.9701 N.am 1 <0> -0.8589 14 H2 -0.5824 1.8293 0.8911 H 1 <0> 0.0856 15 H3 -0.5991 1.8387 -0.8560 H 1 <0> 0.0966 16 H4 1.5859 2.5478 -1.0219 H 1 <0> 0.1022 17 H5 1.1519 3.2593 0.5612 H 1 <0> 0.1242 18 H6 -1.6074 -0.1026 -1.4265 H 1 <0> 0.0843 19 H7 0.0184 -0.2227 -2.1410 H 1 <0> 0.0808 20 H8 0.2986 -2.4677 -1.1262 H 1 <0> 0.0694 21 H9 -1.3272 -2.3477 -0.4116 H 1 <0> 0.0672 22 H10 -2.3092 -2.1470 -2.6796 H 1 <0> 0.0718 23 H11 -0.6834 -2.2671 -3.3942 H 1 <0> 0.0726 24 H12 -0.4031 -4.5121 -2.3794 H 1 <0> 0.0954 25 H13 -2.0289 -4.3920 -1.6648 H 1 <0> 0.0948 26 H14 -1.9215 -6.5507 -3.2745 H 1 <0> 0.4021 27 H15 -2.5686 -6.2548 -4.7965 H 1 <0> 0.4015 @BOND 1 1 5 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 7 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 am 26 13 26 1 27 13 27 1 @MOLECULE ZINC00896626 19 19 0 0 0 SMALL USER_CHARGES (1R)-1-phenylethanol @ATOM 1 C1 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.1812 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1416 3 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.1074 4 C3 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1177 5 C4 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1144 6 C5 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1163 7 C6 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1206 8 C7 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1169 9 C8 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1119 10 O1 -1.0317 -0.4897 -0.8568 O.3 1 <0> -0.5565 11 H2 -1.1950 -0.1768 1.7847 H 1 <0> 0.0601 12 H3 -0.2131 -1.6149 1.4161 H 1 <0> 0.0690 13 H4 0.5606 -0.1546 2.0772 H 1 <0> 0.0685 14 H5 -2.1527 1.6249 0.0211 H 1 <0> 0.1195 15 H6 -2.1860 4.0870 0.0436 H 1 <0> 0.1239 16 H7 -0.0705 5.3471 0.0318 H 1 <0> 0.1234 17 H8 2.0784 4.1450 0.0052 H 1 <0> 0.1243 18 H9 2.1118 1.6830 -0.0087 H 1 <0> 0.1236 19 H10 -1.9216 -0.2179 -0.5938 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 7 16 1 16 8 9 ar 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE ZINC01532582 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5408 0.0105 C.3 1 <0> -0.1439 2 C2 1.3844 2.1871 0.0006 C.3 1 <0> -0.0624 3 S1 2.3163 1.3009 1.3285 S.3 1 <0> -0.2018 4 S2 1.2039 -0.4623 1.3296 S.3 1 <0> -0.1882 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0285 6 H1 0.3441 -0.3742 -0.9645 H 1 <0> 0.1099 7 C4 -1.3869 -0.5581 0.3255 C.3 1 <0> -0.1007 8 C5 -1.3725 -2.0820 0.1895 C.3 1 <0> -0.1217 9 C6 -2.7614 -2.6361 0.5130 C.3 1 <0> -0.1044 10 C7 -2.7470 -4.1600 0.3770 C.3 1 <0> -0.1434 11 C8 -4.1151 -4.7057 0.6957 C.2 1 <0> 0.5143 12 O1 -5.0132 -3.9502 1.0015 O.2 1 <0> -0.5435 13 N1 -4.3406 -6.0333 0.6408 N.am 1 <0> -0.8589 14 H2 -0.5499 1.8763 0.9013 H 1 <0> 0.0924 15 H3 -0.5667 1.8858 -0.8664 H 1 <0> 0.1073 16 H4 1.8652 2.0369 -0.9661 H 1 <0> 0.1035 17 H5 1.3147 3.2504 0.2301 H 1 <0> 0.1250 18 H6 -1.6576 -0.2870 1.3460 H 1 <0> 0.0828 19 H7 -2.1160 -0.1384 -0.3675 H 1 <0> 0.0863 20 H8 -1.1018 -2.3532 -0.8309 H 1 <0> 0.0676 21 H9 -0.6434 -2.5018 0.8826 H 1 <0> 0.0690 22 H10 -3.0321 -2.3649 1.5335 H 1 <0> 0.0729 23 H11 -3.4905 -2.2163 -0.1800 H 1 <0> 0.0721 24 H12 -2.4763 -4.4311 -0.6434 H 1 <0> 0.0949 25 H13 -2.0179 -4.5797 1.0700 H 1 <0> 0.0954 26 H14 -3.6223 -6.6376 0.3962 H 1 <0> 0.4021 27 H15 -5.2212 -6.3846 0.8459 H 1 <0> 0.4016 @BOND 1 1 5 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 7 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 am 26 13 26 1 27 13 27 1 @MOLECULE ZINC01532575 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0378 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0365 3 H1 1.4075 3.0421 0.0495 H 1 <0> 0.0797 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.1228 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0793 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0977 7 H3 2.6257 -0.4971 0.2774 H 1 <0> 0.0870 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2423 9 H4 0.1489 -0.2596 2.0471 H 1 <0> 0.0627 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3958 11 O2 0.5896 -2.0096 1.0409 O.3 1 <0> -0.5413 12 O3 2.7501 -0.6701 2.3330 O.3 1 <0> -0.5500 13 O4 3.5325 1.8236 1.1700 O.3 1 <0> -0.5388 14 O5 2.0719 1.5382 -1.2027 O.3 1 <0> -0.5426 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.0678 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.1104 17 H7 -0.3096 -2.3643 1.0146 H 1 <0> 0.3944 18 H8 2.7510 -1.6362 2.3732 H 1 <0> 0.3883 19 H9 3.6419 2.7842 1.1866 H 1 <0> 0.3806 20 H10 1.6458 1.8546 -2.0110 H 1 <0> 0.3811 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC00896625 19 19 0 0 0 SMALL USER_CHARGES (1S)-1-phenylethanol @ATOM 1 C1 1.2558 4.1113 -1.4255 C.3 1 <0> -0.1816 2 C2 1.1505 3.5924 0.0099 C.3 1 <0> 0.1413 3 H1 0.2184 3.9408 0.4548 H 1 <0> 0.0644 4 C3 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0867 5 C4 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1131 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1211 7 C6 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1189 8 C7 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1233 9 C8 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.0939 10 O1 2.2548 4.0797 0.7748 O.3 1 <0> -0.5637 11 H2 0.4135 3.7395 -2.0090 H 1 <0> 0.0680 12 H3 1.2410 5.2012 -1.4199 H 1 <0> 0.0627 13 H4 2.1879 3.7629 -1.8704 H 1 <0> 0.0657 14 H5 -0.9592 1.9054 0.0170 H 1 <0> 0.1222 15 H6 -0.9258 -0.5567 0.0079 H 1 <0> 0.1241 16 H7 1.2231 -1.7588 -0.0196 H 1 <0> 0.1227 17 H8 3.3386 -0.4987 -0.0327 H 1 <0> 0.1232 18 H9 3.3052 1.9634 -0.0192 H 1 <0> 0.1265 19 H10 2.3046 5.0443 0.8231 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 7 16 1 16 8 9 ar 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE ZINC00897141 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1175 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0700 3 C3 0.0057 -0.6883 -1.1997 C.ar 1 <0> -0.1312 4 C4 0.0244 -2.0706 -1.2107 C.ar 1 <0> -0.0994 5 C5 0.0391 -2.7719 -0.0203 C.ar 1 <0> -0.1529 6 C6 0.0355 -2.0879 1.1864 C.ar 1 <0> 0.1076 7 C7 0.0229 -0.7004 1.1947 C.ar 1 <0> -0.1484 8 O1 0.0500 -2.7755 2.3585 O.3 1 <0> -0.5002 9 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0733 10 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0695 11 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0682 12 H4 -0.0065 -0.1419 -2.1312 H 1 <0> 0.1255 13 H5 0.0272 -2.6027 -2.1505 H 1 <0> 0.1278 14 H6 0.0530 -3.8518 -0.0294 H 1 <0> 0.1282 15 H7 0.0248 -0.1655 2.1329 H 1 <0> 0.1282 16 H8 0.9375 -2.9627 2.6938 H 1 <0> 0.3914 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 8 1 15 7 15 1 16 8 16 1 @MOLECULE ZINC01532560 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1516 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1337 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0950 4 N1 -1.4134 -1.9985 0.0048 N.pl3 1 <0> -0.7023 5 C4 -2.5886 -2.6985 0.0123 C.cat 1 <0> 0.7454 6 N2 -2.5706 -4.0303 0.0050 N.pl3 1 <0> -0.7881 7 N3 -3.7510 -2.0483 0.0269 N.pl3 1 <0> -0.7914 8 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0085 9 N4 1.3968 3.5242 0.0076 N.4 1 <0> -0.6390 10 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0967 11 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0966 12 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0941 13 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0941 14 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0947 15 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0947 16 H7 -0.5669 -2.4720 -0.0058 H 1 <0> 0.4375 17 H8 -1.7240 -4.5038 -0.0057 H 1 <0> 0.4431 18 H9 -3.7641 -1.0784 0.0322 H 1 <0> 0.4381 19 H10 -4.5843 -2.5447 0.0322 H 1 <0> 0.4447 20 H11 1.9439 1.6943 0.8826 H 1 <0> 0.1372 21 H12 1.9269 1.7038 -0.8972 H 1 <0> 0.1372 22 H13 0.9088 3.8584 -0.8098 H 1 <0> 0.4377 23 H14 0.9245 3.8496 0.8378 H 1 <0> 0.4377 24 H15 -3.4039 -4.5267 0.0102 H 1 <0> 0.4452 25 H16 2.3434 3.8734 0.0005 H 1 <0> 0.4449 @BOND 1 1 2 1 2 1 8 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 5 6 2 14 5 7 1 15 6 17 1 16 6 24 1 17 7 18 1 18 7 19 1 19 8 9 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 25 1 @MOLECULE ZINC01853550 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0619 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5069 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> 0.0812 4 H1 1.6810 -0.0273 -1.2560 H 1 <0> 0.1472 5 C3 0.8296 -1.9974 -1.1435 C.3 1 <0> -0.1436 6 C4 -0.5641 -2.6182 -1.2954 C.3 1 <0> -0.1227 7 C5 -1.0346 -2.3993 -2.7320 C.3 1 <0> -0.0140 8 H2 -0.4321 -3.0099 -3.4045 H 1 <0> 0.1112 9 C6 -0.8968 -0.9502 -3.1192 C.ar 1 <0> -0.0352 10 C7 -0.1025 -0.0695 -2.4210 C.ar 1 <0> -0.1476 11 C8 -0.0151 1.2530 -2.8354 C.ar 1 <0> -0.1106 12 C9 -0.7202 1.6905 -3.9378 C.ar 1 <0> -0.1119 13 C10 -1.5207 0.8060 -4.6358 C.ar 1 <0> -0.0799 14 C11 -1.6068 -0.5067 -4.2273 C.ar 1 <0> -0.1076 15 C12 -2.4800 -2.8091 -2.8494 C.ar 1 <0> -0.0740 16 C13 -3.4420 -2.1762 -2.0841 C.ar 1 <0> -0.0982 17 C14 -4.7679 -2.5513 -2.1906 C.ar 1 <0> -0.0931 18 C15 -5.1333 -3.5604 -3.0636 C.ar 1 <0> -0.0285 19 C16 -4.1702 -4.1939 -3.8302 C.ar 1 <0> -0.0261 20 C17 -2.8441 -3.8135 -3.7262 C.ar 1 <0> -0.0919 21 Cl1 -4.6269 -5.4607 -4.9257 Cl 1 <0> -0.0317 22 Cl2 -6.7985 -4.0325 -3.1973 Cl 1 <0> -0.0328 23 H3 1.0047 1.8421 0.0024 H 1 <0> 0.1256 24 H4 -0.5450 1.8259 -0.8730 H 1 <0> 0.1300 25 H5 -0.5280 1.8163 0.9069 H 1 <0> 0.1276 26 H6 0.4901 -0.3383 0.8195 H 1 <0> 0.4307 27 H7 1.4745 -2.3406 -1.9524 H 1 <0> 0.1174 28 H8 1.2578 -2.2871 -0.1839 H 1 <0> 0.0988 29 H9 -0.5154 -3.6863 -1.0837 H 1 <0> 0.1008 30 H10 -1.2573 -2.1378 -0.6049 H 1 <0> 0.0641 31 H11 0.6097 1.9449 -2.2902 H 1 <0> 0.1326 32 H12 -0.6466 2.7205 -4.2543 H 1 <0> 0.1369 33 H13 -2.0769 1.1431 -5.4980 H 1 <0> 0.1367 34 H14 -2.2325 -1.1968 -4.7738 H 1 <0> 0.1331 35 H15 -3.1571 -1.3884 -1.4025 H 1 <0> 0.1272 36 H16 -5.5187 -2.0570 -1.5920 H 1 <0> 0.1460 37 H17 -2.0927 -4.3045 -4.3269 H 1 <0> 0.1461 38 H18 -0.9445 -0.3533 0.0092 H 1 <0> 0.4246 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 38 1 8 3 4 1 9 3 10 1 10 3 5 1 11 5 6 1 12 5 27 1 13 5 28 1 14 6 7 1 15 6 29 1 16 6 30 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 11 12 ar 24 11 31 1 25 12 13 ar 26 12 32 1 27 13 14 ar 28 13 33 1 29 14 34 1 30 15 20 ar 31 15 16 ar 32 16 17 ar 33 16 35 1 34 17 18 ar 35 17 36 1 36 18 19 ar 37 18 22 1 38 19 20 ar 39 19 21 1 40 20 37 1 @MOLECULE ZINC08755448 54 54 0 0 0 SMALL USER_CHARGES N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -7.4836 -8.2523 0.3994 C.3 1 <0> -0.1544 2 C2 -6.0222 -7.8080 0.4877 C.3 1 <0> -0.1260 3 C3 -5.9354 -6.2952 0.2763 C.3 1 <0> -0.1215 4 C4 -4.4740 -5.8509 0.3646 C.3 1 <0> -0.1208 5 C5 -4.3872 -4.3380 0.1531 C.3 1 <0> -0.1190 6 C6 -2.9259 -3.8937 0.2414 C.3 1 <0> -0.1164 7 C7 -2.8391 -2.3809 0.0300 C.3 1 <0> -0.1174 8 C8 -1.3777 -1.9366 0.1183 C.3 1 <0> 0.0601 9 O1 -1.2967 -0.5236 -0.0792 O.3 1 <0> -0.3519 10 C9 0.0327 -0.0031 -0.0158 C.3 1 <0> 0.2533 11 H1 0.5226 -0.3660 0.8878 H 1 <0> 0.0672 12 C10 -0.0187 1.5267 0.0104 C.3 1 <0> 0.1388 13 H2 -0.5414 1.8583 0.9076 H 1 <0> 0.1099 14 C11 1.4105 2.0777 0.0176 C.3 1 <0> 0.1014 15 H3 1.9206 1.7565 0.9257 H 1 <0> 0.0781 16 C12 2.1586 1.5421 -1.2071 C.3 1 <0> 0.0476 17 H4 3.1931 1.8847 -1.1818 H 1 <0> 0.0731 18 C13 2.1259 0.0117 -1.1863 C.3 1 <0> 0.0691 19 H5 2.6432 -0.3509 -0.2981 H 1 <0> 0.0774 20 O2 0.7684 -0.4341 -1.1626 O.3 1 <0> -0.3788 21 C14 2.8193 -0.5308 -2.4377 C.3 1 <0> 0.0820 22 O3 2.8908 -1.9560 -2.3626 O.3 1 <0> -0.5620 23 O4 1.5272 2.0172 -2.3978 O.3 1 <0> -0.5323 24 O5 1.3727 3.5054 -0.0320 O.3 1 <0> -0.5254 25 N1 -0.7251 2.0133 -1.1772 N.am 1 <0> -0.6883 26 C15 -1.3948 3.1820 -1.1313 C.2 1 <0> 0.5195 27 O6 -1.4126 3.8308 -0.1068 O.2 1 <0> -0.5436 28 C16 -2.1214 3.6825 -2.3530 C.3 1 <0> -0.1661 29 H6 -8.0650 -7.7440 1.1686 H 1 <0> 0.0534 30 H7 -7.8815 -7.9994 -0.5834 H 1 <0> 0.0534 31 H8 -7.5454 -9.3301 0.5500 H 1 <0> 0.0534 32 H9 -5.4408 -8.3163 -0.2815 H 1 <0> 0.0603 33 H10 -5.6243 -8.0609 1.4704 H 1 <0> 0.0602 34 H11 -6.5168 -5.7869 1.0455 H 1 <0> 0.0610 35 H12 -6.3333 -6.0423 -0.7065 H 1 <0> 0.0611 36 H13 -3.8926 -6.3592 -0.4047 H 1 <0> 0.0612 37 H14 -4.0761 -6.1038 1.3473 H 1 <0> 0.0610 38 H15 -4.9687 -3.8297 0.9223 H 1 <0> 0.0627 39 H16 -4.7852 -4.0851 -0.8296 H 1 <0> 0.0628 40 H17 -2.3444 -4.4020 -0.5278 H 1 <0> 0.0643 41 H18 -2.5279 -4.1466 1.2242 H 1 <0> 0.0633 42 H19 -3.4205 -1.8726 0.7992 H 1 <0> 0.0704 43 H20 -3.2370 -2.1279 -0.9528 H 1 <0> 0.0716 44 H21 -0.7963 -2.4449 -0.6509 H 1 <0> 0.0620 45 H22 -0.9798 -2.1895 1.1010 H 1 <0> 0.0497 46 H23 2.2514 -0.2415 -3.3220 H 1 <0> 0.0598 47 H24 3.8266 -0.1193 -2.5021 H 1 <0> 0.0648 48 H25 3.3195 -2.3690 -3.1247 H 1 <0> 0.3849 49 H26 1.9467 1.7121 -3.2140 H 1 <0> 0.3719 50 H27 2.2452 3.9223 -0.0305 H 1 <0> 0.3754 51 H28 -0.7108 1.4943 -1.9966 H 1 <0> 0.4063 52 H29 -1.9931 2.9712 -3.1689 H 1 <0> 0.0715 53 H30 -3.1824 3.7883 -2.1268 H 1 <0> 0.0893 54 H31 -1.7144 4.6500 -2.6469 H 1 <0> 0.0907 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 48 1 46 23 49 1 47 24 50 1 48 25 26 am 49 25 51 1 50 26 27 2 51 26 28 1 52 28 52 1 53 28 53 1 54 28 54 1 @MOLECULE ZINC01532552 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1526 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1526 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0083 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.6393 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0083 6 N2 1.3968 3.5242 0.0076 N.4 1 <0> -0.6393 7 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1003 8 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1003 9 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1003 10 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1003 11 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.1377 12 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1377 13 H7 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4388 14 H8 -0.9254 -2.3367 0.8222 H 1 <0> 0.4388 15 H9 1.9439 1.6943 0.8826 H 1 <0> 0.1377 16 H10 1.9269 1.7038 -0.8972 H 1 <0> 0.1377 17 H11 0.9088 3.8584 -0.8098 H 1 <0> 0.4388 18 H12 0.9245 3.8496 0.8378 H 1 <0> 0.4388 19 H13 -2.3600 -2.3517 0.0120 H 1 <0> 0.4466 20 H14 2.3434 3.8734 0.0005 H 1 <0> 0.4466 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 13 1 12 4 14 1 13 4 19 1 14 5 6 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 20 1 @MOLECULE ZINC03869630 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5133 -0.2065 -0.0726 C.3 1 <0> -0.1625 2 C2 0.0014 -0.0038 0.0011 C.3 1 <0> -0.0819 3 H1 0.3915 -0.4994 0.8901 H 1 <0> 0.0718 4 C3 0.3128 1.4925 0.0734 C.3 1 <0> -0.1144 5 C4 -0.2131 2.0597 1.3935 C.3 1 <0> -0.1222 6 C5 0.0983 3.5559 1.4657 C.3 1 <0> -0.1152 7 C6 -0.4275 4.1231 2.7858 C.3 1 <0> -0.0980 8 C7 0.3372 3.4937 3.9520 C.3 1 <0> -0.1495 9 C8 -0.2282 5.6399 2.8046 C.3 1 <0> -0.1492 10 C9 0.6548 -0.5994 -1.2407 C.3 1 <0> -0.0778 11 H2 1.7020 -0.3141 -1.3048 H 1 <0> 0.0688 12 C10 -0.1064 -0.1312 -2.5105 C.3 1 <0> -0.1240 13 C11 -0.9143 -1.3587 -3.0160 C.3 1 <0> -0.1190 14 C12 -0.9222 -2.2891 -1.7876 C.3 1 <0> -0.1008 15 H3 -1.6187 -1.8662 -1.0432 H 1 <0> 0.1028 16 C13 0.5268 -2.1327 -1.2833 C.3 1 <0> -0.0454 17 C14 0.7786 -2.8727 0.0016 C.3 1 <0> -0.1065 18 C15 -0.2417 -4.0153 0.1783 C.3 1 <0> -0.1072 19 C16 -0.4805 -4.6561 -1.1789 C.3 1 <0> -0.0727 20 H4 0.4973 -4.8046 -1.6603 H 1 <0> 0.0734 21 C17 -1.3161 -3.7108 -2.0467 C.3 1 <0> -0.0731 22 H5 -2.3767 -3.7998 -1.7444 H 1 <0> 0.0654 23 C18 -1.2394 -4.1806 -3.4935 C.3 1 <0> -0.1089 24 C19 -1.9531 -5.5420 -3.5590 C.3 1 <0> -0.0997 25 C20 -1.3342 -6.4910 -2.5488 C.2 1 <0> -0.0135 26 C21 -0.9727 -7.6948 -2.9883 C.2 1 <0> -0.2466 27 C22 -0.3796 -8.6850 -2.0877 C.2 1 <0> 0.3885 28 O1 0.1859 -9.6728 -2.5129 O.2 1 <0> -0.4606 29 C23 -0.5250 -8.4385 -0.6002 C.3 1 <0> -0.1672 30 C24 -0.2285 -6.9679 -0.3293 C.3 1 <0> -0.1059 31 C25 -1.1321 -6.0371 -1.1258 C.3 1 <0> -0.0248 32 C26 -2.4832 -5.9609 -0.4200 C.3 1 <0> -0.1416 33 C27 1.5308 -2.6133 -2.3466 C.3 1 <0> -0.1490 34 H6 -1.8467 -0.0827 -1.1030 H 1 <0> 0.0682 35 H7 -1.7628 -1.2100 0.2719 H 1 <0> 0.0606 36 H8 -2.0095 0.5289 0.5607 H 1 <0> 0.0537 37 H9 1.3910 1.6423 0.0174 H 1 <0> 0.0589 38 H10 -0.1689 2.0045 -0.7596 H 1 <0> 0.0610 39 H11 -1.2913 1.9098 1.4494 H 1 <0> 0.0632 40 H12 0.2686 1.5477 2.2265 H 1 <0> 0.0623 41 H13 1.1765 3.7057 1.4098 H 1 <0> 0.0601 42 H14 -0.3834 4.0679 0.6327 H 1 <0> 0.0597 43 H15 -1.4890 3.8949 2.8821 H 1 <0> 0.0675 44 H16 -0.0375 3.8978 4.8924 H 1 <0> 0.0520 45 H17 0.1952 2.4131 3.9386 H 1 <0> 0.0563 46 H18 1.3987 3.7219 3.8557 H 1 <0> 0.0531 47 H19 -0.7730 6.0883 1.9738 H 1 <0> 0.0532 48 H20 -0.6028 6.0440 3.7451 H 1 <0> 0.0535 49 H21 0.8333 5.8681 2.7083 H 1 <0> 0.0536 50 H22 -0.7841 0.6819 -2.2566 H 1 <0> 0.0695 51 H23 0.6028 0.1884 -3.2716 H 1 <0> 0.0580 52 H24 -1.9364 -1.0578 -3.2616 H 1 <0> 0.0575 53 H25 -0.4424 -1.8202 -3.8741 H 1 <0> 0.0704 54 H26 1.7876 -3.3170 -0.0342 H 1 <0> 0.0561 55 H27 0.7456 -2.2241 0.8739 H 1 <0> 0.0679 56 H28 0.1552 -4.7526 0.8772 H 1 <0> 0.0647 57 H29 -1.1750 -3.6084 0.5714 H 1 <0> 0.0637 58 H30 -1.7510 -3.4720 -4.1428 H 1 <0> 0.0726 59 H31 -0.2044 -4.2979 -3.8019 H 1 <0> 0.0674 60 H32 -3.0096 -5.4057 -3.3354 H 1 <0> 0.0830 61 H33 -1.8427 -5.9554 -4.5607 H 1 <0> 0.0752 62 H34 -1.1201 -7.9441 -4.0317 H 1 <0> 0.1306 63 H35 -1.5374 -8.6870 -0.2805 H 1 <0> 0.1004 64 H36 0.1868 -9.0642 -0.0550 H 1 <0> 0.0920 65 H37 -0.3738 -6.7668 0.7334 H 1 <0> 0.0813 66 H38 0.8082 -6.7559 -0.5899 H 1 <0> 0.0683 67 H39 -3.1387 -5.2797 -0.9626 H 1 <0> 0.0623 68 H40 -2.9342 -6.9528 -0.3905 H 1 <0> 0.0575 69 H41 -2.3416 -5.5958 0.5973 H 1 <0> 0.0663 70 H42 2.5243 -2.2354 -2.1053 H 1 <0> 0.0502 71 H43 1.5503 -3.7030 -2.3616 H 1 <0> 0.0551 72 H44 1.2287 -2.2418 -3.3258 H 1 <0> 0.0594 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 31 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 1 55 24 60 1 56 24 61 1 57 25 31 1 58 25 26 2 59 26 27 1 60 26 62 1 61 27 28 2 62 27 29 1 63 29 30 1 64 29 63 1 65 29 64 1 66 30 31 1 67 30 65 1 68 30 66 1 69 31 32 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC01532530 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1668 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1266 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0513 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1373 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4823 6 O1 -1.3670 -2.7340 0.8784 O.co2 1 <0> -0.6585 7 O2 -1.4508 -2.5500 -1.2236 O.co2 1 <0> -0.6264 8 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.6166 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0083 10 N2 1.3968 3.5242 0.0076 N.4 1 <0> -0.6387 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1012 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0788 13 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1189 14 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0972 15 H6 -3.0299 -0.5100 1.2835 H 1 <0> 0.4389 16 H7 -1.5715 -0.5604 2.0487 H 1 <0> 0.4358 17 H8 1.9439 1.6943 0.8826 H 1 <0> 0.1389 18 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.1424 19 H10 0.9088 3.8584 -0.8098 H 1 <0> 0.4372 20 H11 0.9245 3.8496 0.8378 H 1 <0> 0.4342 21 H12 2.3434 3.8734 0.0005 H 1 <0> 0.4431 22 H13 -2.0949 0.8443 1.3648 H 1 <0> 0.4070 @BOND 1 1 2 1 2 1 9 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 15 1 14 8 16 1 15 8 22 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE ZINC08681473 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1434 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0662 3 H1 -1.0150 -0.3960 -0.0029 H 1 <0> 0.0888 4 C3 0.7871 -0.5260 -1.2307 C.3 1 <0> 0.1003 5 H2 1.2144 0.3103 -1.7839 H 1 <0> 0.0651 6 C4 1.9214 -1.4337 -0.6735 C.3 1 <0> -0.1305 7 C5 1.3667 -1.8659 0.6825 C.3 1 <0> -0.0310 8 H3 0.5742 -2.6012 0.5433 H 1 <0> 0.0868 9 C6 0.7646 -0.5287 1.2078 C.3 1 <0> -0.1268 10 H4 1.5703 0.1607 1.4602 H 1 <0> 0.0990 11 C7 -0.0104 -0.8728 2.4617 C.3 1 <0> 0.2693 12 H5 -0.7351 -1.6591 2.2503 H 1 <0> 0.0919 13 O1 0.9598 -1.3382 3.4186 O.3 1 <0> -0.2943 14 C8 2.0345 -2.0301 3.0145 C.2 1 <0> 0.2143 15 C9 2.3276 -2.3432 1.7166 C.2 1 <0> -0.3212 16 C10 3.4875 -3.0730 1.3619 C.2 1 <0> 0.5329 17 O2 4.2561 -3.4512 2.2258 O.2 1 <0> -0.5288 18 O3 3.7406 -3.3492 0.0656 O.3 1 <0> -0.3490 19 C11 4.9291 -4.0895 -0.2198 C.3 1 <0> 0.0347 20 O4 -0.6778 0.2881 2.9607 O.3 1 <0> -0.3303 21 C12 -1.5272 0.0337 4.0813 C.3 1 <0> 0.2211 22 H6 -2.1829 -0.8076 3.8568 H 1 <0> 0.0604 23 C13 -2.3726 1.2760 4.3737 C.3 1 <0> 0.0656 24 H7 -3.0154 1.4885 3.5195 H 1 <0> 0.0700 25 C14 -3.2360 1.0167 5.6121 C.3 1 <0> 0.0788 26 H8 -3.9260 0.1972 5.4104 H 1 <0> 0.0784 27 C15 -2.3261 0.6432 6.7863 C.3 1 <0> 0.0904 28 H9 -2.9356 0.4030 7.6574 H 1 <0> 0.0730 29 C16 -1.4825 -0.5748 6.4007 C.3 1 <0> 0.1120 30 H10 -2.1376 -1.4241 6.2068 H 1 <0> 0.0777 31 O5 -0.7278 -0.2770 5.2244 O.3 1 <0> -0.3515 32 C17 -0.5281 -0.9177 7.5463 C.3 1 <0> 0.0912 33 O6 0.1762 -2.1216 7.2354 O.3 1 <0> -0.5666 34 O7 -1.4668 1.7429 7.0932 O.3 1 <0> -0.5280 35 O8 -3.9758 2.1960 5.9346 O.3 1 <0> -0.5470 36 O9 -1.5136 2.3924 4.6143 O.3 1 <0> -0.5206 37 O10 -0.0780 -1.2841 -2.0785 O.3 1 <0> -0.5643 38 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0571 39 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0596 40 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0665 41 H14 2.0787 -2.2970 -1.3201 H 1 <0> 0.0876 42 H15 2.8448 -0.8675 -0.5510 H 1 <0> 0.0774 43 H16 2.7189 -2.3784 3.7739 H 1 <0> 0.1865 44 H17 5.0122 -4.2425 -1.2959 H 1 <0> 0.1000 45 H18 5.7971 -3.5347 0.1363 H 1 <0> 0.0591 46 H19 4.8845 -5.0559 0.2822 H 1 <0> 0.0591 47 H20 0.1848 -0.1043 7.6812 H 1 <0> 0.0689 48 H21 -1.0982 -1.0572 8.4648 H 1 <0> 0.0617 49 H22 0.8006 -2.3999 7.9193 H 1 <0> 0.3829 50 H23 -1.9360 2.5510 7.3422 H 1 <0> 0.3843 51 H24 -4.5690 2.4929 5.2310 H 1 <0> 0.3863 52 H25 -0.9344 2.6104 3.8713 H 1 <0> 0.3801 53 H26 0.3554 -1.6377 -2.8674 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 20 1 22 13 14 1 23 14 15 2 24 14 43 1 25 15 16 1 26 16 17 2 27 16 18 1 28 18 19 1 29 19 44 1 30 19 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 47 1 50 32 48 1 51 33 49 1 52 34 50 1 53 35 51 1 54 36 52 1 55 37 53 1 @MOLECULE ZINC03869631 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6860 0.0312 -1.3660 C.3 1 <0> -0.1498 2 C2 0.0022 -0.0035 0.0023 C.3 1 <0> -0.0815 3 H1 -0.0286 1.0033 0.4187 H 1 <0> 0.0701 4 C3 -1.4241 -0.5348 -0.1537 C.3 1 <0> -0.1231 5 C4 -2.0909 0.1391 -1.3546 C.3 1 <0> -0.1267 6 C5 -3.5172 -0.3921 -1.5105 C.3 1 <0> -0.1145 7 C6 -4.1840 0.2818 -2.7114 C.3 1 <0> -0.0978 8 C7 -3.4572 -0.1271 -3.9942 C.3 1 <0> -0.1494 9 C8 -5.6480 -0.1550 -2.7934 C.3 1 <0> -0.1490 10 C9 0.7851 -0.9169 0.9385 C.3 1 <0> -0.0781 11 H2 1.8206 -0.5959 1.0201 H 1 <0> 0.0687 12 C10 0.7170 -2.3800 0.4232 C.3 1 <0> -0.1236 13 C11 -0.2471 -3.1377 1.3779 C.3 1 <0> -0.1186 14 C12 -0.9983 -1.9909 2.0817 C.3 1 <0> -0.1090 15 H3 -1.7105 -1.5552 1.3599 H 1 <0> 0.1107 16 C13 0.1493 -0.9933 2.3382 C.3 1 <0> -0.0451 17 C14 -0.3276 0.2996 2.9407 C.3 1 <0> -0.1062 18 C15 -1.6791 0.0989 3.6554 C.3 1 <0> -0.1072 19 C16 -1.6512 -1.2475 4.3598 C.3 1 <0> -0.0729 20 H4 -0.6867 -1.3374 4.8808 H 1 <0> 0.0733 21 C17 -1.7532 -2.3667 3.3196 C.3 1 <0> -0.0723 22 H5 -2.8126 -2.4721 3.0181 H 1 <0> 0.0652 23 C18 -1.3596 -3.6824 3.9783 C.3 1 <0> -0.1090 24 C19 -2.4382 -3.9951 5.0300 C.3 1 <0> -0.0997 25 C20 -2.5749 -2.8225 5.9841 C.2 1 <0> -0.0134 26 C21 -2.5329 -3.0916 7.2875 C.2 1 <0> -0.2468 27 C22 -2.6694 -2.0302 8.2865 C.2 1 <0> 0.3885 28 O1 -2.3785 -2.2129 9.4519 O.2 1 <0> -0.4607 29 C23 -3.2152 -0.7002 7.8091 C.3 1 <0> -0.1673 30 C24 -2.5321 -0.3494 6.4922 C.3 1 <0> -0.1059 31 C25 -2.7228 -1.4270 5.4340 C.3 1 <0> -0.0245 32 C26 -4.1146 -1.2640 4.8294 C.3 1 <0> -0.1416 33 C27 1.2178 -1.6132 3.2568 C.3 1 <0> -0.1491 34 H6 0.6124 -0.9505 -1.8339 H 1 <0> 0.0554 35 H7 0.1968 0.7725 -1.9979 H 1 <0> 0.0563 36 H8 1.7358 0.2964 -1.2409 H 1 <0> 0.0505 37 H9 -1.3950 -1.6128 -0.3119 H 1 <0> 0.0726 38 H10 -1.9943 -0.3153 0.7490 H 1 <0> 0.0736 39 H11 -2.1200 1.2172 -1.1963 H 1 <0> 0.0579 40 H12 -1.5207 -0.0803 -2.2572 H 1 <0> 0.0678 41 H13 -3.4881 -1.4702 -1.6688 H 1 <0> 0.0597 42 H14 -4.0874 -0.1727 -0.6079 H 1 <0> 0.0588 43 H15 -4.1338 1.3643 -2.5947 H 1 <0> 0.0673 44 H16 -3.9322 0.3530 -4.8497 H 1 <0> 0.0517 45 H17 -2.4142 0.1840 -3.9358 H 1 <0> 0.0562 46 H18 -3.5074 -1.2097 -4.1109 H 1 <0> 0.0530 47 H19 -6.1658 0.1364 -1.8795 H 1 <0> 0.0531 48 H20 -6.1231 0.3251 -3.6489 H 1 <0> 0.0531 49 H21 -5.6982 -1.2375 -2.9101 H 1 <0> 0.0534 50 H22 0.3251 -2.3966 -0.5922 H 1 <0> 0.0684 51 H23 1.7067 -2.8316 0.4562 H 1 <0> 0.0580 52 H24 -0.9497 -3.7416 0.7972 H 1 <0> 0.0571 53 H25 0.2941 -3.7611 2.0782 H 1 <0> 0.0698 54 H26 0.4088 0.6378 3.6891 H 1 <0> 0.0560 55 H27 -0.4251 1.0953 2.2058 H 1 <0> 0.0676 56 H28 -1.8294 0.8993 4.3810 H 1 <0> 0.0646 57 H29 -2.4840 0.1213 2.9187 H 1 <0> 0.0639 58 H30 -1.3364 -4.4783 3.2358 H 1 <0> 0.0724 59 H31 -0.3931 -3.5907 4.4656 H 1 <0> 0.0672 60 H32 -3.3880 -4.1738 4.5294 H 1 <0> 0.0830 61 H33 -2.1466 -4.8846 5.5871 H 1 <0> 0.0750 62 H34 -2.3945 -4.1151 7.6128 H 1 <0> 0.1305 63 H35 -4.2944 -0.7708 7.6702 H 1 <0> 0.1003 64 H36 -2.9993 0.0714 8.5530 H 1 <0> 0.0919 65 H37 -2.9494 0.5855 6.1144 H 1 <0> 0.0813 66 H38 -1.4646 -0.2147 6.6653 H 1 <0> 0.0683 67 H39 -4.2628 -2.0130 4.0515 H 1 <0> 0.0624 68 H40 -4.8665 -1.3948 5.6077 H 1 <0> 0.0573 69 H41 -4.2086 -0.2678 4.3972 H 1 <0> 0.0662 70 H42 2.1356 -1.0287 3.1924 H 1 <0> 0.0500 71 H43 0.8576 -1.6119 4.2855 H 1 <0> 0.0550 72 H44 1.4168 -2.6378 2.9428 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 31 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 1 55 24 60 1 56 24 61 1 57 25 31 1 58 25 26 2 59 26 27 1 60 26 62 1 61 27 28 2 62 27 29 1 63 29 30 1 64 29 63 1 65 29 64 1 66 30 31 1 67 30 65 1 68 30 66 1 69 31 32 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC08755456 54 54 0 0 0 SMALL USER_CHARGES N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 2.3547 -6.0660 -3.7241 C.3 1 <0> -0.1544 2 C2 2.3357 -4.5361 -3.7130 C.3 1 <0> -0.1260 3 C3 1.5894 -4.0443 -2.4713 C.3 1 <0> -0.1213 4 C4 1.5704 -2.5145 -2.4602 C.3 1 <0> -0.1210 5 C5 0.8240 -2.0227 -1.2184 C.3 1 <0> -0.1188 6 C6 0.8051 -0.4928 -1.2073 C.3 1 <0> -0.1169 7 C7 0.0587 -0.0011 0.0345 C.3 1 <0> -0.1172 8 C8 0.0398 1.5288 0.0456 C.3 1 <0> 0.0630 9 O1 -0.6573 1.9881 1.2054 O.3 1 <0> -0.3950 10 C9 -0.7329 3.4111 1.3125 C.3 1 <0> 0.2429 11 H1 -1.1733 3.8212 0.4037 H 1 <0> 0.1141 12 C10 -1.6017 3.7871 2.5156 C.3 1 <0> 0.1423 13 H2 -2.5908 3.3428 2.4036 H 1 <0> 0.1115 14 C11 -0.9452 3.2588 3.7947 C.3 1 <0> 0.1048 15 H3 -0.8987 2.1704 3.7580 H 1 <0> 0.0841 16 C12 0.4726 3.8289 3.9008 C.3 1 <0> 0.0506 17 H4 0.9670 3.4146 4.7794 H 1 <0> 0.0692 18 C13 1.2614 3.4513 2.6442 C.3 1 <0> 0.0612 19 H5 1.3452 2.3664 2.5800 H 1 <0> 0.0832 20 O2 0.5804 3.9461 1.4894 O.3 1 <0> -0.3679 21 C14 2.6598 4.0679 2.7151 C.3 1 <0> 0.0815 22 O3 3.4345 3.6210 1.6006 O.3 1 <0> -0.5617 23 O4 0.4078 5.2519 4.0143 O.3 1 <0> -0.5362 24 O5 -1.7111 3.6682 4.9295 O.3 1 <0> -0.5316 25 N1 -1.7245 5.2448 2.5944 N.am 1 <0> -0.7000 26 C15 -2.8231 5.7999 3.1434 C.2 1 <0> 0.5201 27 O6 -3.7101 5.0926 3.5722 O.2 1 <0> -0.5356 28 C16 -2.9493 7.2994 3.2244 C.3 1 <0> -0.1704 29 H6 2.8594 -6.4296 -2.8291 H 1 <0> 0.0533 30 H7 1.3317 -6.4419 -3.7424 H 1 <0> 0.0534 31 H8 2.8864 -6.4163 -4.6088 H 1 <0> 0.0535 32 H9 1.8310 -4.1725 -4.6081 H 1 <0> 0.0604 33 H10 3.3587 -4.1602 -3.6947 H 1 <0> 0.0603 34 H11 2.0941 -4.4079 -1.5762 H 1 <0> 0.0608 35 H12 0.5664 -4.4202 -2.4896 H 1 <0> 0.0610 36 H13 1.0657 -2.1509 -3.3552 H 1 <0> 0.0613 37 H14 2.5934 -2.1386 -2.4418 H 1 <0> 0.0613 38 H15 1.3288 -2.3863 -0.3233 H 1 <0> 0.0622 39 H16 -0.1989 -2.3986 -1.2367 H 1 <0> 0.0627 40 H17 0.3004 -0.1292 -2.1024 H 1 <0> 0.0638 41 H18 1.8281 -0.1169 -1.1890 H 1 <0> 0.0646 42 H19 0.5635 -0.3647 0.9295 H 1 <0> 0.0690 43 H20 -0.9642 -0.3770 0.0161 H 1 <0> 0.0708 44 H21 1.0627 1.9047 0.0639 H 1 <0> 0.0628 45 H22 -0.4650 1.8924 -0.8495 H 1 <0> 0.0516 46 H23 2.5795 5.1546 2.6894 H 1 <0> 0.0576 47 H24 3.1455 3.7613 3.6415 H 1 <0> 0.0620 48 H25 4.3349 3.9732 1.5809 H 1 <0> 0.3837 49 H26 1.2717 5.6805 4.0855 H 1 <0> 0.3705 50 H27 -1.3521 3.3678 5.7756 H 1 <0> 0.3734 51 H28 -1.0150 5.8105 2.2515 H 1 <0> 0.4054 52 H29 -2.9148 7.7217 2.2202 H 1 <0> 0.0834 53 H30 -3.8974 7.5592 3.6954 H 1 <0> 0.0895 54 H31 -2.1272 7.7017 3.8163 H 1 <0> 0.0873 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 48 1 46 23 49 1 47 24 50 1 48 25 26 am 49 25 51 1 50 26 27 2 51 26 28 1 52 28 52 1 53 28 53 1 54 28 54 1 @MOLECULE ZINC01532529 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.1259 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2376 3 C2 0.8734 -0.4227 -1.5329 C.3 1 <0> -0.1081 4 C3 0.9658 -1.9439 -1.6683 C.3 1 <0> -0.1116 5 C4 1.7007 -2.2970 -2.9630 C.3 1 <0> -0.0438 6 H1 2.6705 -1.7997 -2.9775 H 1 <0> 0.1351 7 C5 1.9001 -3.7889 -3.0366 C.2 1 <0> 0.4885 8 O1 1.0552 -4.4916 -3.5647 O.co2 1 <0> -0.6657 9 O2 2.9063 -4.2933 -2.5680 O.co2 1 <0> -0.6334 10 N1 0.9049 -1.8519 -4.1148 N.4 1 <0> -0.6153 11 H2 1.0001 2.1870 0.0043 H 1 <0> 0.0793 12 H3 -0.5497 2.1708 -0.8711 H 1 <0> 0.0771 13 H4 -0.5327 2.1613 0.9088 H 1 <0> 0.1073 14 H5 0.3274 -0.0147 -2.3835 H 1 <0> 0.0716 15 H6 1.8772 0.0015 -1.5082 H 1 <0> 0.0929 16 H7 1.5118 -2.3519 -0.8177 H 1 <0> 0.1167 17 H8 -0.0380 -2.3681 -1.6931 H 1 <0> 0.0950 18 H9 0.7714 -0.8530 -4.0655 H 1 <0> 0.4114 19 H10 1.3896 -2.0848 -4.9686 H 1 <0> 0.4320 20 H11 0.0072 -2.3123 -4.1014 H 1 <0> 0.4345 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 10 1 15 7 8 2 16 7 9 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE ZINC01532526 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1134 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1560 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5143 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5294 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.8562 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0506 7 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1353 8 C5 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4901 9 O2 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6724 10 O3 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6326 11 N2 2.0906 1.6690 1.2464 N.4 1 <0> -0.6138 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1187 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0902 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1072 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0851 16 H6 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4017 17 H7 -2.5500 -2.1897 0.0146 H 1 <0> 0.4060 18 H8 1.5937 2.0603 2.0325 H 1 <0> 0.4327 19 H9 2.1039 0.6630 1.3237 H 1 <0> 0.4100 20 H10 3.0372 2.0182 1.2392 H 1 <0> 0.4331 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 am 10 5 16 1 11 5 17 1 12 6 7 1 13 6 8 1 14 6 11 1 15 8 9 2 16 8 10 1 17 11 18 1 18 11 19 1 19 11 20 1 @MOLECULE ZINC08681472 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1371 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0662 3 H1 0.4977 -0.3776 -0.8940 H 1 <0> 0.0875 4 C3 -1.4404 -0.5763 0.1141 C.3 1 <0> 0.1019 5 H2 -1.5187 -1.5071 -0.4476 H 1 <0> 0.0634 6 C4 -1.6872 -0.8419 1.6231 C.3 1 <0> -0.1295 7 C5 -0.4442 -0.3191 2.3223 C.3 1 <0> -0.0299 8 H3 -0.5557 0.7496 2.5055 H 1 <0> 0.0839 9 C6 0.6792 -0.5441 1.2614 C.3 1 <0> -0.1288 10 H4 0.8901 -1.6078 1.1510 H 1 <0> 0.1024 11 C7 1.8978 0.1961 1.7766 C.3 1 <0> 0.2710 12 H5 1.6451 1.2364 1.9816 H 1 <0> 0.0932 13 O1 2.2868 -0.4674 2.9934 O.3 1 <0> -0.2975 14 C8 1.3611 -0.9873 3.8121 C.2 1 <0> 0.2144 15 C9 0.0243 -0.9862 3.5668 C.2 1 <0> -0.3206 16 C10 -0.8868 -1.5912 4.4655 C.2 1 <0> 0.5307 17 O2 -0.4770 -2.1302 5.4764 O.2 1 <0> -0.5286 18 O3 -2.2098 -1.5701 4.2012 O.3 1 <0> -0.3490 19 C11 -3.0714 -2.1997 5.1515 C.3 1 <0> 0.0345 20 O4 2.9553 0.1280 0.8179 O.3 1 <0> -0.3307 21 C12 4.1087 0.8950 1.1694 C.3 1 <0> 0.2214 22 H6 3.8043 1.9058 1.4408 H 1 <0> 0.0601 23 C13 5.0661 0.9532 -0.0238 C.3 1 <0> 0.0655 24 H7 4.5794 1.4601 -0.8570 H 1 <0> 0.0701 25 C14 6.3260 1.7253 0.3797 C.3 1 <0> 0.0788 26 H8 6.0598 2.7523 0.6300 H 1 <0> 0.0785 27 C15 6.9580 1.0479 1.5996 C.3 1 <0> 0.0903 28 H9 7.8242 1.6227 1.9274 H 1 <0> 0.0732 29 C16 5.9275 0.9861 2.7301 C.3 1 <0> 0.1118 30 H10 5.6470 1.9981 3.0220 H 1 <0> 0.0778 31 O5 4.7687 0.2820 2.2788 O.3 1 <0> -0.3514 32 C17 6.5318 0.2573 3.9320 C.3 1 <0> 0.0911 33 O6 5.6140 0.3012 5.0264 O.3 1 <0> -0.5666 34 O7 7.3673 -0.2763 1.2519 O.3 1 <0> -0.5280 35 O8 7.2559 1.7235 -0.7054 O.3 1 <0> -0.5470 36 O9 5.4228 -0.3741 -0.4150 O.3 1 <0> -0.5208 37 O10 -2.3857 0.3751 -0.3791 O.3 1 <0> -0.5598 38 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0490 39 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0701 40 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0580 41 H14 -2.5696 -0.3002 1.9638 H 1 <0> 0.0854 42 H15 -1.8036 -1.9102 1.8057 H 1 <0> 0.0767 43 H16 1.7032 -1.4471 4.7275 H 1 <0> 0.1878 44 H17 -4.1056 -2.1111 4.8189 H 1 <0> 0.1001 45 H18 -2.8070 -3.2536 5.2393 H 1 <0> 0.0591 46 H19 -2.9587 -1.7149 6.1212 H 1 <0> 0.0591 47 H20 6.7299 -0.7809 3.6654 H 1 <0> 0.0690 48 H21 7.4642 0.7428 4.2201 H 1 <0> 0.0618 49 H22 5.9320 -0.1426 5.8245 H 1 <0> 0.3829 50 H23 8.0178 -0.3120 0.5373 H 1 <0> 0.3843 51 H24 6.9178 2.1327 -1.5137 H 1 <0> 0.3864 52 H25 4.6710 -0.9217 -0.6796 H 1 <0> 0.3806 53 H26 -3.3042 0.0759 -0.3355 H 1 <0> 0.3794 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 20 1 22 13 14 1 23 14 15 2 24 14 43 1 25 15 16 1 26 16 17 2 27 16 18 1 28 18 19 1 29 19 44 1 30 19 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 47 1 50 32 48 1 51 33 49 1 52 34 50 1 53 35 51 1 54 36 52 1 55 37 53 1 @MOLECULE ZINC03869632 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0723 0.9648 0.2756 C.3 1 <0> -0.1574 2 C2 0.0226 -0.5292 -0.0505 C.3 1 <0> -0.0847 3 H1 -1.0161 -0.8552 -0.1035 H 1 <0> 0.0754 4 C3 0.7483 -1.3145 1.0439 C.3 1 <0> -0.1158 5 C4 -0.0068 -1.1635 2.3660 C.3 1 <0> -0.1217 6 C5 0.7189 -1.9488 3.4603 C.3 1 <0> -0.1150 7 C6 -0.0361 -1.7977 4.7824 C.3 1 <0> -0.0981 8 C7 -1.4138 -2.4520 4.6606 C.3 1 <0> -0.1494 9 C8 0.7544 -2.4781 5.9018 C.3 1 <0> -0.1491 10 C9 0.7043 -0.7800 -1.3945 C.3 1 <0> -0.0772 11 H2 1.7442 -0.4769 -1.3701 H 1 <0> 0.0704 12 C10 0.5744 -2.2708 -1.7959 C.3 1 <0> -0.1211 13 C11 0.0001 -2.2885 -3.2416 C.3 1 <0> -0.1187 14 C12 0.3321 -0.8710 -3.7402 C.3 1 <0> -0.0710 15 H3 1.4259 -0.8099 -3.8924 H 1 <0> 0.0691 16 C13 -0.0436 -0.0203 -2.5099 C.3 1 <0> -0.0508 17 C14 0.3668 1.4209 -2.6816 C.3 1 <0> -0.1040 18 C15 0.4495 1.7833 -4.1761 C.3 1 <0> -0.1096 19 C16 -0.6712 1.0702 -4.9133 C.3 1 <0> -0.0727 20 H4 -1.5976 1.2037 -4.3348 H 1 <0> 0.0748 21 C17 -0.3550 -0.4274 -4.9941 C.3 1 <0> -0.0734 22 H5 0.3599 -0.5939 -5.8216 H 1 <0> 0.0674 23 C18 -1.6316 -1.1665 -5.3699 C.3 1 <0> -0.1086 24 C19 -1.9751 -0.7519 -6.8110 C.3 1 <0> -0.0999 25 C20 -2.0522 0.7599 -6.9121 C.2 1 <0> -0.0129 26 C21 -3.1169 1.2694 -7.5316 C.2 1 <0> -0.2465 27 C22 -3.2826 2.7135 -7.7034 C.2 1 <0> 0.3878 28 O1 -4.3412 3.1907 -8.0661 O.2 1 <0> -0.4616 29 C23 -2.0754 3.5887 -7.4385 C.3 1 <0> -0.1670 30 C24 -1.3795 3.0756 -6.1831 C.3 1 <0> -0.1060 31 C25 -0.9672 1.6150 -6.3095 C.3 1 <0> -0.0247 32 C26 0.2820 1.5428 -7.1836 C.3 1 <0> -0.1420 33 C27 -1.5379 -0.1109 -2.1888 C.3 1 <0> -0.1502 34 H6 1.1111 1.2908 0.3287 H 1 <0> 0.0512 35 H7 -0.4447 1.5243 -0.5040 H 1 <0> 0.0643 36 H8 -0.4141 1.1438 1.2345 H 1 <0> 0.0524 37 H9 0.7904 -2.3681 0.7678 H 1 <0> 0.0611 38 H10 1.7611 -0.9279 1.1576 H 1 <0> 0.0580 39 H11 -0.0489 -0.1098 2.6420 H 1 <0> 0.0621 40 H12 -1.0195 -1.5500 2.2522 H 1 <0> 0.0619 41 H13 0.7611 -3.0024 3.1843 H 1 <0> 0.0599 42 H14 1.7317 -1.5622 3.5741 H 1 <0> 0.0594 43 H15 -0.1558 -0.7393 5.0136 H 1 <0> 0.0675 44 H16 -1.9517 -2.3444 5.6025 H 1 <0> 0.0520 45 H17 -1.9770 -1.9673 3.8631 H 1 <0> 0.0562 46 H18 -1.2942 -3.5105 4.4293 H 1 <0> 0.0531 47 H19 1.7358 -2.0120 5.9886 H 1 <0> 0.0532 48 H20 0.2164 -2.3705 6.8437 H 1 <0> 0.0535 49 H21 0.8740 -3.5366 5.6706 H 1 <0> 0.0535 50 H22 1.5535 -2.7460 -1.7800 H 1 <0> 0.0600 51 H23 -0.1071 -2.7845 -1.1204 H 1 <0> 0.0643 52 H24 0.5290 -3.0328 -3.8435 H 1 <0> 0.0590 53 H25 -1.0645 -2.4829 -3.2446 H 1 <0> 0.0720 54 H26 -0.3617 2.0746 -2.1915 H 1 <0> 0.0643 55 H27 1.3450 1.5847 -2.2168 H 1 <0> 0.0622 56 H28 0.3484 2.8641 -4.2958 H 1 <0> 0.0649 57 H29 1.4179 1.4679 -4.5718 H 1 <0> 0.0635 58 H30 -1.4676 -2.2423 -5.3315 H 1 <0> 0.0731 59 H31 -2.4454 -0.8844 -4.7081 H 1 <0> 0.0688 60 H32 -1.2060 -1.1249 -7.4855 H 1 <0> 0.0833 61 H33 -2.9381 -1.1825 -7.0861 H 1 <0> 0.0760 62 H34 -3.8753 0.5970 -7.9140 H 1 <0> 0.1303 63 H35 -1.3971 3.5524 -8.2916 H 1 <0> 0.1008 64 H36 -2.4005 4.6214 -7.2834 H 1 <0> 0.0925 65 H37 -0.4878 3.6751 -5.9981 H 1 <0> 0.0817 66 H38 -2.0548 3.1737 -5.3327 H 1 <0> 0.0684 67 H39 0.6066 0.5057 -7.2684 H 1 <0> 0.0622 68 H40 0.0548 1.9345 -8.1751 H 1 <0> 0.0577 69 H41 1.0765 2.1364 -6.7316 H 1 <0> 0.0666 70 H42 -1.7499 0.4564 -1.2825 H 1 <0> 0.0613 71 H43 -2.1133 0.3007 -3.0180 H 1 <0> 0.0549 72 H44 -1.8144 -1.1543 -2.0373 H 1 <0> 0.0574 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 31 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 1 55 24 60 1 56 24 61 1 57 25 31 1 58 25 26 2 59 26 27 1 60 26 62 1 61 27 28 2 62 27 29 1 63 29 30 1 64 29 63 1 65 29 64 1 66 30 31 1 67 30 65 1 68 30 66 1 69 31 32 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC01532525 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1469 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0503 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1364 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4836 6 O1 -1.3670 -2.7340 0.8784 O.co2 1 <0> -0.6613 7 O2 -1.4508 -2.5500 -1.2236 O.co2 1 <0> -0.6291 8 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.6162 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0932 10 N2 1.3968 3.5202 0.0076 N.pl3 1 <0> -0.6984 11 C6 2.5720 4.2202 0.0002 C.cat 1 <0> 0.7431 12 N3 2.5540 5.5520 0.0075 N.pl3 1 <0> -0.7933 13 N4 3.7344 3.5700 -0.0144 N.pl3 1 <0> -0.7910 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0948 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0730 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1154 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0934 18 H6 -2.0949 0.8443 1.3648 H 1 <0> 0.4088 19 H7 -3.0299 -0.5100 1.2835 H 1 <0> 0.4368 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0970 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.1003 22 H10 0.5503 3.9937 0.0183 H 1 <0> 0.4350 23 H11 1.7074 6.0255 0.0181 H 1 <0> 0.4411 24 H12 3.7475 2.6001 -0.0198 H 1 <0> 0.4408 25 H13 4.5677 4.0664 -0.0197 H 1 <0> 0.4423 26 H14 3.3873 6.0484 0.0022 H 1 <0> 0.4426 27 H15 -1.5715 -0.5604 2.0487 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 9 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 18 1 14 8 19 1 15 8 27 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 26 1 25 13 24 1 26 13 25 1 @MOLECULE ZINC03869633 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3393 1.6264 0.7683 C.3 1 <0> -0.1505 2 C2 -0.2177 0.1320 0.4637 C.3 1 <0> -0.0852 3 H1 -1.2100 -0.3190 0.4552 H 1 <0> 0.0754 4 C3 0.4404 -0.0577 -0.9044 C.3 1 <0> -0.1241 5 C4 -0.4758 0.5041 -1.9934 C.3 1 <0> -0.1226 6 C5 0.1824 0.3144 -3.3615 C.3 1 <0> -0.1141 7 C6 -0.7338 0.8763 -4.4505 C.3 1 <0> -0.0982 8 C7 -0.8687 2.3899 -4.2726 C.3 1 <0> -0.1493 9 C8 -0.1349 0.5758 -5.8260 C.3 1 <0> -0.1490 10 C9 0.6373 -0.5387 1.5375 C.3 1 <0> -0.0774 11 H2 1.6284 -0.1031 1.5793 H 1 <0> 0.0704 12 C10 -0.0617 -0.4506 2.9174 C.3 1 <0> -0.1209 13 C11 -0.0933 -1.8976 3.4876 C.3 1 <0> -0.1188 14 C12 1.0152 -2.5908 2.6758 C.3 1 <0> -0.0710 15 H3 1.9889 -2.1939 3.0190 H 1 <0> 0.0691 16 C13 0.7349 -2.0530 1.2578 C.3 1 <0> -0.0507 17 C14 1.8177 -2.4505 0.2861 C.3 1 <0> -0.1041 18 C15 2.5230 -3.7347 0.7609 C.3 1 <0> -0.1095 19 C16 1.4894 -4.6556 1.3864 C.3 1 <0> -0.0726 20 H4 0.6145 -4.6873 0.7199 H 1 <0> 0.0749 21 C17 1.0536 -4.0858 2.7410 C.3 1 <0> -0.0734 22 H5 1.8163 -4.3493 3.4975 H 1 <0> 0.0673 23 C18 -0.2324 -4.7831 3.1621 C.3 1 <0> -0.1086 24 C19 0.1318 -6.2509 3.4441 C.3 1 <0> -0.0999 25 C20 0.8270 -6.8543 2.2380 C.2 1 <0> -0.0128 26 C21 0.3907 -8.0436 1.8230 C.2 1 <0> -0.2466 27 C22 1.0024 -8.7264 0.6820 C.2 1 <0> 0.3878 28 O1 0.4761 -9.6946 0.1668 O.2 1 <0> -0.4616 29 C23 2.3314 -8.1967 0.1852 C.3 1 <0> -0.1670 30 C24 2.2664 -6.6738 0.1785 C.3 1 <0> -0.1060 31 C25 1.9413 -6.1053 1.5535 C.3 1 <0> -0.0246 32 C26 3.2020 -6.1732 2.4112 C.3 1 <0> -0.1420 33 C27 -0.6338 -2.5013 0.7382 C.3 1 <0> -0.1501 34 H6 0.6529 2.0774 0.7768 H 1 <0> 0.0511 35 H7 -0.9494 2.1049 0.0022 H 1 <0> 0.0542 36 H8 -0.8082 1.7615 1.7430 H 1 <0> 0.0527 37 H9 1.3945 0.4690 -0.9248 H 1 <0> 0.0577 38 H10 0.6079 -1.1199 -1.0829 H 1 <0> 0.0746 39 H11 -1.4298 -0.0227 -1.9730 H 1 <0> 0.0577 40 H12 -0.6433 1.5663 -1.8149 H 1 <0> 0.0648 41 H13 1.1364 0.8412 -3.3819 H 1 <0> 0.0599 42 H14 0.3499 -0.7477 -3.5400 H 1 <0> 0.0592 43 H15 -1.7171 0.4122 -4.3731 H 1 <0> 0.0674 44 H16 -1.5214 2.7901 -5.0484 H 1 <0> 0.0519 45 H17 -1.2954 2.6039 -3.2927 H 1 <0> 0.0560 46 H18 0.1146 2.8539 -4.3500 H 1 <0> 0.0531 47 H19 -0.0387 -0.5026 -5.9527 H 1 <0> 0.0532 48 H20 -0.7876 0.9760 -6.6018 H 1 <0> 0.0533 49 H21 0.8484 1.0398 -5.9033 H 1 <0> 0.0534 50 H22 0.5078 0.1972 3.5811 H 1 <0> 0.0601 51 H23 -1.0771 -0.0760 2.8016 H 1 <0> 0.0639 52 H24 0.1691 -1.8855 4.5492 H 1 <0> 0.0590 53 H25 -1.0590 -2.3630 3.3392 H 1 <0> 0.0720 54 H26 1.3827 -2.6225 -0.7036 H 1 <0> 0.0649 55 H27 2.5548 -1.6445 0.2037 H 1 <0> 0.0623 56 H28 2.9970 -4.2272 -0.0909 H 1 <0> 0.0649 57 H29 3.2883 -3.4762 1.4967 H 1 <0> 0.0635 58 H30 -0.6272 -4.3269 4.0686 H 1 <0> 0.0731 59 H31 -0.9694 -4.7394 2.3653 H 1 <0> 0.0688 60 H32 0.7923 -6.2978 4.3084 H 1 <0> 0.0832 61 H33 -0.7798 -6.8106 3.6539 H 1 <0> 0.0760 62 H34 -0.4361 -8.5120 2.3432 H 1 <0> 0.1302 63 H35 3.1346 -8.5406 0.8376 H 1 <0> 0.1008 64 H36 2.5133 -8.5620 -0.8296 H 1 <0> 0.0925 65 H37 3.2287 -6.2761 -0.1449 H 1 <0> 0.0817 66 H38 1.4961 -6.3503 -0.5222 H 1 <0> 0.0684 67 H39 2.9958 -5.7498 3.3942 H 1 <0> 0.0622 68 H40 3.5113 -7.2126 2.5209 H 1 <0> 0.0577 69 H41 3.9991 -5.6056 1.9311 H 1 <0> 0.0666 70 H42 -0.8156 -2.0545 -0.2393 H 1 <0> 0.0618 71 H43 -0.6510 -3.5876 0.6500 H 1 <0> 0.0547 72 H44 -1.4094 -2.1810 1.4339 H 1 <0> 0.0571 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 31 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 1 55 24 60 1 56 24 61 1 57 25 31 1 58 25 26 2 59 26 27 1 60 26 62 1 61 27 28 2 62 27 29 1 63 29 30 1 64 29 63 1 65 29 64 1 66 30 31 1 67 30 65 1 68 30 66 1 69 31 32 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC02556395 26 25 0 0 0 SMALL USER_CHARGES 2-amino-3,4,5,6-tetrahydroxy-hexanal @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0445 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0855 3 H1 0.5164 3.3969 -0.8265 H 1 <0> 0.1235 4 C3 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0283 5 H2 3.1558 3.4149 0.7064 H 1 <0> 0.1127 6 C4 2.3858 5.2500 -0.1183 C.3 1 <0> 0.0727 7 H3 2.0115 5.5741 0.8528 H 1 <0> 0.1431 8 C5 3.7507 5.8906 -0.3783 C.3 1 <0> -0.0561 9 H4 4.0910 5.5989 -1.2722 H 1 <0> 0.1550 10 C6 3.6114 7.3911 -0.3690 C.2 1 <0> 0.3468 11 O1 4.2325 8.0502 0.4298 O.2 1 <0> -0.4249 12 O2 1.4697 5.6497 -1.1395 O.3 1 <0> -0.5128 13 O3 3.1266 3.3116 -1.3569 O.3 1 <0> -0.5476 14 O4 0.5456 3.5002 1.2368 O.3 1 <0> -0.5352 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5615 16 H5 1.8401 1.2428 0.8812 H 1 <0> 0.0493 17 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.0653 18 H7 2.9560 7.8770 -1.0766 H 1 <0> 0.1612 19 H8 5.6178 5.8374 0.4873 H 1 <0> 0.4486 20 H9 4.3677 5.7688 1.5820 H 1 <0> 0.4429 21 H10 1.7395 5.3938 -2.0321 H 1 <0> 0.3888 22 H11 2.6203 3.5560 -2.1436 H 1 <0> 0.3941 23 H12 1.0519 3.2558 2.0235 H 1 <0> 0.3749 24 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3908 25 N1 4.6914 5.4546 0.6687 N.4 1 <0> -0.6339 26 H14 4.7465 4.4293 0.6673 H 1 <0> 0.4439 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 25 1 17 10 11 2 18 10 18 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 19 25 1 24 20 25 1 25 25 26 1 @MOLECULE ZINC01532522 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1314 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1543 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0093 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.6388 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1290 6 C5 1.3960 3.5852 0.0080 C.3 1 <0> -0.0513 7 H1 0.8097 3.9359 0.8573 H 1 <0> 0.1350 8 C6 2.8055 4.1061 0.1212 C.2 1 <0> 0.4829 9 O1 3.4577 4.3237 -0.8857 O.co2 1 <0> -0.6625 10 O2 3.2938 4.3099 1.2196 O.co2 1 <0> -0.6304 11 N2 0.7921 4.0736 -1.2389 N.4 1 <0> -0.6157 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0664 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0878 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0927 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0966 16 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.1352 17 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1326 18 H8 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4365 19 H9 -0.9254 -2.3367 0.8222 H 1 <0> 0.4378 20 H10 1.9439 1.6943 0.8826 H 1 <0> 0.1108 21 H11 1.9269 1.7038 -0.8972 H 1 <0> 0.0888 22 H12 1.3348 3.7489 -2.0252 H 1 <0> 0.4342 23 H13 -0.1517 3.7248 -1.3147 H 1 <0> 0.4089 24 H14 0.7784 5.0825 -1.2334 H 1 <0> 0.4361 25 H15 -2.3600 -2.3517 0.0120 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 5 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 18 1 12 4 19 1 13 4 25 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 8 1 19 6 11 1 20 8 9 2 21 8 10 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE ZINC03806721 44 48 0 0 0 SMALL USER_CHARGES methoxy-methyl-BLAHol @ATOM 1 C1 -0.8103 1.9703 1.1371 C.3 1 <0> -0.0519 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0053 3 C3 0.7830 -0.5498 1.2073 C.3 1 <0> -0.1198 4 C4 2.1880 0.0553 1.1444 C.3 1 <0> -0.0562 5 C5 2.7934 -0.2869 -0.1938 C.ar 1 <0> -0.1617 6 C6 2.7205 0.4513 -1.3504 C.ar 1 <0> -0.0883 7 C7 3.3525 -0.0962 -2.4523 C.ar 1 <0> -0.0979 8 C8 4.0417 -1.2931 -2.3362 C.ar 1 <0> -0.1669 9 C9 4.1591 -1.9981 -1.1400 C.ar 1 <0> 0.1331 10 C10 3.5186 -1.4592 -0.0199 C.ar 1 <0> 0.1444 11 O1 3.4796 -1.8367 1.2788 O.3 1 <0> -0.2728 12 C11 3.1798 -0.6327 2.0762 C.3 1 <0> 0.1100 13 H1 2.7725 -0.8462 3.0644 H 1 <0> 0.1492 14 C12 4.5186 0.1135 2.0967 C.3 1 <0> 0.1115 15 H2 4.9949 -0.0609 3.0615 H 1 <0> 0.0799 16 C13 4.4208 1.5795 1.8805 C.2 1 <0> -0.1553 17 C14 3.3759 2.2287 1.4750 C.2 1 <0> -0.1333 18 C15 2.0744 1.5590 1.2318 C.3 1 <0> -0.0459 19 H3 1.4367 1.7792 2.0879 H 1 <0> 0.1000 20 C16 1.3294 2.0558 0.0004 C.3 1 <0> 0.0567 21 H4 1.2195 3.1369 0.0858 H 1 <0> 0.1381 22 C17 2.0183 1.7703 -1.3238 C.3 1 <0> -0.0821 23 O2 5.3577 -0.4374 1.0796 O.3 1 <0> -0.5362 24 O3 4.8646 -3.1583 -1.0654 O.3 1 <0> -0.3013 25 C18 5.4800 -3.6219 -2.2689 C.3 1 <0> 0.0240 26 H5 -0.3364 1.6805 2.0750 H 1 <0> 0.1238 27 H6 -0.8670 3.0573 1.0794 H 1 <0> 0.1230 28 H7 -1.8155 1.5512 1.0933 H 1 <0> 0.1253 29 H8 -1.0217 -0.3763 0.0403 H 1 <0> 0.1309 30 H9 0.4741 -0.3508 -0.9173 H 1 <0> 0.1319 31 H10 0.2916 -0.2527 2.1338 H 1 <0> 0.0967 32 H11 0.8436 -1.6366 1.1497 H 1 <0> 0.1203 33 H12 3.3091 0.4103 -3.4052 H 1 <0> 0.1308 34 H13 4.5127 -1.7003 -3.2186 H 1 <0> 0.1340 35 H14 5.3081 2.1616 2.0814 H 1 <0> 0.1225 36 H15 3.4547 3.2928 1.3080 H 1 <0> 0.1288 37 H16 2.7462 2.5584 -1.5167 H 1 <0> 0.1192 38 H17 1.2713 1.7853 -2.1174 H 1 <0> 0.0957 39 H18 6.2292 -0.0226 1.0213 H 1 <0> 0.3842 40 H19 6.0093 -4.5539 -2.0706 H 1 <0> 0.1070 41 H20 4.7146 -3.7927 -3.0259 H 1 <0> 0.0577 42 H21 6.1856 -2.8727 -2.6281 H 1 <0> 0.0589 43 N1 -0.0435 1.4784 -0.0201 N.4 1 <0> -0.3952 44 H22 -0.5132 1.7795 -0.8821 H 1 <0> 0.4329 @BOND 1 1 26 1 2 1 27 1 3 1 28 1 4 1 43 1 5 2 3 1 6 2 29 1 7 2 30 1 8 2 43 1 9 3 4 1 10 3 31 1 11 3 32 1 12 4 12 1 13 4 18 1 14 4 5 1 15 5 10 ar 16 5 6 ar 17 6 22 1 18 6 7 ar 19 7 8 ar 20 7 33 1 21 8 9 ar 22 8 34 1 23 9 10 ar 24 9 24 1 25 10 11 1 26 11 12 1 27 12 13 1 28 12 14 1 29 14 15 1 30 14 16 1 31 14 23 1 32 16 17 2 33 16 35 1 34 17 18 1 35 17 36 1 36 18 19 1 37 18 20 1 38 20 21 1 39 20 22 1 40 20 43 1 41 22 37 1 42 22 38 1 43 23 39 1 44 24 25 1 45 25 40 1 46 25 41 1 47 25 42 1 48 43 44 1 @MOLECULE ZINC01532519 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1349 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1723 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4916 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6986 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7189 6 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.2942 7 O3 2.3236 1.2752 -0.0133 O.2 1 <0> -0.4715 8 C5 1.6481 3.5193 0.0052 C.2 1 <0> 0.4650 9 O4 2.7931 3.9418 -0.0034 O.co2 1 <0> -0.6737 10 O5 0.7098 4.2997 0.0184 O.co2 1 <0> -0.6688 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0890 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0890 13 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0549 14 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 8 1 12 8 9 2 13 8 10 1 @MOLECULE ZINC01532517 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1968 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2934 3 O1 0.0203 -0.6135 1.0445 O.2 1 <0> -0.4672 4 C3 -0.0001 -0.7438 -1.2954 C.2 1 <0> 0.4628 5 O2 0.0164 -1.9641 -1.3022 O.co2 1 <0> -0.6573 6 O3 -0.0185 -0.1280 -2.3490 O.co2 1 <0> -0.6687 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0828 8 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0873 9 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0637 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 @MOLECULE ZINC01532514 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0918 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0682 3 C3 0.0056 -0.6838 -1.2102 C.ar 1 <0> 0.1028 4 C4 0.0253 -2.0897 -1.1984 C.ar 1 <0> -0.1858 5 C5 0.0403 -2.7378 0.0451 C.ar 1 <0> -0.0535 6 C6 0.0354 -1.9781 1.1959 C.ar 1 <0> 0.1127 7 N1 0.0218 -0.6600 1.1427 N.ar 1 <0> -0.4497 8 C7 0.0612 -4.2426 0.1226 C.3 1 <0> 0.1557 9 O1 0.0736 -4.6489 1.4926 O.3 1 <0> -0.7508 10 P1 0.0969 -6.1926 1.9492 P.3 1 <0> 2.1216 11 O2 -1.1062 -6.9501 1.2910 O.2 1 <0> -1.1836 12 O3 1.4424 -6.8522 1.4920 O.3 1 <0> -1.1824 13 O4 -0.0228 -6.2777 3.5090 O.3 1 <0> -1.1611 14 C8 0.0294 -2.8581 -2.4534 C.2 1 <0> 0.3882 15 O5 0.0157 -2.2792 -3.5187 O.2 1 <0> -0.4549 16 O6 -0.0100 -0.0034 -2.3832 O.3 1 <0> -0.4749 17 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0697 18 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0745 19 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0745 20 H4 0.0469 -2.4705 2.1571 H 1 <0> 0.1860 21 H5 -0.8259 -4.6440 -0.3674 H 1 <0> 0.0666 22 H6 0.9539 -4.6198 -0.3764 H 1 <0> 0.0638 23 H7 0.0445 -3.9377 -2.4256 H 1 <0> 0.1175 24 H8 0.8687 0.2065 -2.7279 H 1 <0> 0.3865 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 14 15 2 23 14 23 1 24 16 24 1 @MOLECULE ZINC01532513 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1671 1.4680 -0.5878 C.3 1 <0> -0.1613 2 C2 -1.1351 -0.0343 -0.7028 C.2 1 <0> 0.5169 3 O1 -2.1319 -0.6822 -0.4632 O.2 1 <0> -0.5638 4 N1 0.0013 -0.6578 -1.0721 N.am 1 <0> -0.6721 5 C3 0.0649 -2.1214 -1.0786 C.3 1 <0> 0.1568 6 H1 -0.5581 -2.5157 -0.2758 H 1 <0> 0.1047 7 C4 1.5125 -2.5699 -0.8681 C.3 1 <0> -0.1868 8 C5 1.9666 -2.1700 0.5121 C.2 1 <0> 0.4981 9 O2 1.2330 -1.5095 1.2277 O.co2 1 <0> -0.6914 10 O3 3.0676 -2.5069 0.9131 O.co2 1 <0> -0.7115 11 C6 -0.4341 -2.6400 -2.4027 C.2 1 <0> 0.5067 12 O4 -0.8063 -1.8634 -3.2567 O.2 1 <0> -0.5650 13 N2 -0.4669 -3.9667 -2.6377 N.am 1 <0> -0.6864 14 C7 -0.9520 -4.4708 -3.9248 C.3 1 <0> 0.0760 15 H2 -1.7575 -3.8310 -4.2854 H 1 <0> 0.0715 16 C8 -1.4742 -5.8982 -3.7494 C.3 1 <0> -0.0783 17 C9 -2.6991 -5.8841 -2.8326 C.3 1 <0> -0.1783 18 C10 -3.2134 -7.2900 -2.6599 C.2 1 <0> 0.4936 19 O5 -2.6524 -8.2173 -3.2183 O.co2 1 <0> -0.7017 20 O6 -4.1906 -7.5002 -1.9617 O.co2 1 <0> -0.7229 21 C11 0.1769 -4.4680 -4.9231 C.2 1 <0> 0.4970 22 O7 1.3188 -4.2574 -4.5515 O.co2 1 <0> -0.6924 23 O8 -0.0518 -4.6765 -6.1025 O.co2 1 <0> -0.7137 24 H3 -0.8927 1.7607 0.4257 H 1 <0> 0.0855 25 H4 -0.4603 1.9017 -1.2952 H 1 <0> 0.0707 26 H5 -2.1714 1.8281 -0.8106 H 1 <0> 0.0795 27 H6 0.7771 -0.1375 -1.3335 H 1 <0> 0.3942 28 H7 1.5759 -3.6531 -0.9718 H 1 <0> 0.0815 29 H8 2.1518 -2.0956 -1.6126 H 1 <0> 0.0691 30 H9 -0.1693 -4.5877 -1.9546 H 1 <0> 0.3907 31 H10 -1.7527 -6.3052 -4.7215 H 1 <0> 0.0709 32 H11 -0.6953 -6.5181 -3.3056 H 1 <0> 0.0555 33 H12 -2.4206 -5.4771 -1.8606 H 1 <0> 0.0558 34 H13 -3.4780 -5.2642 -3.2765 H 1 <0> 0.0508 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 28 1 14 7 29 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 30 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 18 1 28 17 33 1 29 17 34 1 30 18 19 2 31 18 20 1 32 21 22 2 33 21 23 1 @MOLECULE ZINC01532512 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0046 1.5786 -1.0541 C.3 1 <0> -0.1616 2 C2 1.0371 0.0778 -0.9220 C.2 1 <0> 0.5134 3 O1 2.0165 -0.4693 -0.4611 O.2 1 <0> -0.5508 4 N1 -0.0222 -0.6565 -1.3160 N.am 1 <0> -0.6799 5 C3 0.0495 -2.1195 -1.2878 C.3 1 <0> 0.1554 6 H1 0.5991 -2.4394 -0.4025 H 1 <0> 0.1100 7 C4 -1.3660 -2.6988 -1.2463 C.3 1 <0> -0.1905 8 C5 -2.0258 -2.3199 0.0545 C.2 1 <0> 0.4979 9 O2 -1.3880 -1.7366 0.9144 O.co2 1 <0> -0.6878 10 O3 -3.1975 -2.5968 0.2470 O.co2 1 <0> -0.7110 11 C6 0.7576 -2.6116 -2.5237 C.2 1 <0> 0.5072 12 O4 1.1626 -1.8184 -3.3470 O.2 1 <0> -0.5662 13 N2 0.9410 -3.9332 -2.7141 N.am 1 <0> -0.6860 14 C7 1.6294 -4.4116 -3.9156 C.3 1 <0> 0.0764 15 H2 1.3803 -3.7665 -4.7582 H 1 <0> 0.0714 16 C8 1.1860 -5.8437 -4.2212 C.3 1 <0> -0.0784 17 C9 -0.3020 -5.8520 -4.5770 C.3 1 <0> -0.1783 18 C10 -0.7386 -7.2626 -4.8780 C.2 1 <0> 0.4936 19 O5 0.0658 -8.1766 -4.8139 O.co2 1 <0> -0.7022 20 O6 -1.8963 -7.4899 -5.1856 O.co2 1 <0> -0.7220 21 C11 3.1184 -4.3850 -3.6855 C.2 1 <0> 0.4957 22 O7 3.5590 -4.1791 -2.5675 O.co2 1 <0> -0.6908 23 O8 3.8827 -4.5693 -4.6174 O.co2 1 <0> -0.7145 24 H3 1.3989 1.8662 -2.0288 H 1 <0> 0.0840 25 H4 -0.0231 1.9294 -0.9600 H 1 <0> 0.0711 26 H5 1.6144 2.0258 -0.2691 H 1 <0> 0.0804 27 H6 -0.8320 -0.2163 -1.6181 H 1 <0> 0.3927 28 H7 -1.9465 -2.2995 -2.0780 H 1 <0> 0.0657 29 H8 -1.3166 -3.7847 -1.3260 H 1 <0> 0.0812 30 H9 0.6171 -4.5676 -2.0557 H 1 <0> 0.3908 31 H10 1.7626 -6.2311 -5.0612 H 1 <0> 0.0709 32 H11 1.3538 -6.4707 -3.3455 H 1 <0> 0.0552 33 H12 -0.8786 -5.4647 -3.7369 H 1 <0> 0.0566 34 H13 -0.4697 -5.2251 -5.4527 H 1 <0> 0.0503 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 28 1 14 7 29 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 30 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 18 1 28 17 33 1 29 17 34 1 30 18 19 2 31 18 20 1 32 21 22 2 33 21 23 1 @MOLECULE ZINC01532511 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1671 1.4680 -0.5877 C.3 1 <0> -0.1606 2 C2 -1.1351 -0.0343 -0.7028 C.2 1 <0> 0.5149 3 O1 -2.1319 -0.6822 -0.4632 O.2 1 <0> -0.5553 4 N1 0.0013 -0.6578 -1.0721 N.am 1 <0> -0.6749 5 C3 0.0649 -2.1214 -1.0786 C.3 1 <0> 0.1569 6 H1 -0.5581 -2.5157 -0.2758 H 1 <0> 0.1075 7 C4 1.5125 -2.5699 -0.8681 C.3 1 <0> -0.1910 8 C5 1.9666 -2.1700 0.5121 C.2 1 <0> 0.4983 9 O2 1.2330 -1.5095 1.2277 O.co2 1 <0> -0.6891 10 O3 3.0676 -2.5069 0.9131 O.co2 1 <0> -0.7098 11 C6 -0.4341 -2.6400 -2.4027 C.2 1 <0> 0.5017 12 O4 -0.8063 -1.8634 -3.2567 O.2 1 <0> -0.5625 13 N2 -0.4669 -3.9667 -2.6377 N.am 1 <0> -0.6870 14 C7 -0.9520 -4.4708 -3.9249 C.3 1 <0> 0.0774 15 H2 -0.6618 -3.7814 -4.7177 H 1 <0> 0.0712 16 C8 -0.3411 -5.8469 -4.1966 C.3 1 <0> -0.0796 17 C9 1.1738 -5.7090 -4.3609 C.3 1 <0> -0.1779 18 C10 1.7755 -7.0644 -4.6286 C.2 1 <0> 0.4937 19 O5 1.0592 -8.0495 -4.6829 O.co2 1 <0> -0.7024 20 O6 2.9788 -7.1760 -4.7908 O.co2 1 <0> -0.7218 21 C11 -2.4540 -4.5869 -3.8850 C.2 1 <0> 0.4984 22 O7 -3.1036 -4.4475 -4.9073 O.co2 1 <0> -0.7134 23 O8 -3.0196 -4.8204 -2.8304 O.co2 1 <0> -0.6949 24 H3 -0.8927 1.7607 0.4257 H 1 <0> 0.0853 25 H4 -0.4603 1.9017 -1.2952 H 1 <0> 0.0700 26 H5 -2.1714 1.8281 -0.8106 H 1 <0> 0.0798 27 H6 0.7771 -0.1375 -1.3334 H 1 <0> 0.3928 28 H7 1.5759 -3.6531 -0.9718 H 1 <0> 0.0809 29 H8 2.1518 -2.0956 -1.6126 H 1 <0> 0.0663 30 H9 -0.1693 -4.5877 -1.9546 H 1 <0> 0.3922 31 H10 -0.5568 -6.5118 -3.3602 H 1 <0> 0.0590 32 H11 -0.7694 -6.2607 -5.1095 H 1 <0> 0.0663 33 H12 1.3895 -5.0441 -5.1973 H 1 <0> 0.0504 34 H13 1.6021 -5.2952 -3.4480 H 1 <0> 0.0574 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 28 1 14 7 29 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 30 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 18 1 28 17 33 1 29 17 34 1 30 18 19 2 31 18 20 1 32 21 22 2 33 21 23 1 @MOLECULE ZINC01532510 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0046 1.5786 -1.0541 C.3 1 <0> -0.1624 2 C2 1.0371 0.0778 -0.9220 C.2 1 <0> 0.5161 3 O1 2.0165 -0.4693 -0.4611 O.2 1 <0> -0.5606 4 N1 -0.0222 -0.6565 -1.3160 N.am 1 <0> -0.6772 5 C3 0.0495 -2.1195 -1.2878 C.3 1 <0> 0.1550 6 H1 0.5991 -2.4394 -0.4025 H 1 <0> 0.1085 7 C4 -1.3660 -2.6988 -1.2463 C.3 1 <0> -0.1879 8 C5 -2.0258 -2.3199 0.0545 C.2 1 <0> 0.4983 9 O2 -1.3880 -1.7366 0.9144 O.co2 1 <0> -0.6899 10 O3 -3.1975 -2.5968 0.2470 O.co2 1 <0> -0.7115 11 C6 0.7577 -2.6116 -2.5237 C.2 1 <0> 0.5018 12 O4 1.1626 -1.8184 -3.3470 O.2 1 <0> -0.5636 13 N2 0.9410 -3.9332 -2.7141 N.am 1 <0> -0.6863 14 C7 1.6294 -4.4116 -3.9156 C.3 1 <0> 0.0769 15 H2 2.4122 -3.7051 -4.1914 H 1 <0> 0.0712 16 C8 2.2533 -5.7802 -3.6350 C.3 1 <0> -0.0796 17 C9 3.3455 -5.6348 -2.5735 C.3 1 <0> -0.1781 18 C10 3.9600 -6.9828 -2.2972 C.2 1 <0> 0.4938 19 O5 3.5614 -7.9684 -2.8940 O.co2 1 <0> -0.7019 20 O6 4.8559 -7.0877 -1.4769 O.co2 1 <0> -0.7224 21 C11 0.6406 -4.5326 -5.0464 C.2 1 <0> 0.4988 22 O7 1.0089 -4.3736 -6.1978 O.co2 1 <0> -0.7130 23 O8 -0.5275 -4.7895 -4.8100 O.co2 1 <0> -0.6946 24 H3 1.3989 1.8662 -2.0288 H 1 <0> 0.0847 25 H4 -0.0231 1.9294 -0.9600 H 1 <0> 0.0720 26 H5 1.6144 2.0258 -0.2691 H 1 <0> 0.0808 27 H6 -0.8320 -0.2163 -1.6182 H 1 <0> 0.3946 28 H7 -1.9465 -2.2995 -2.0780 H 1 <0> 0.0677 29 H8 -1.3166 -3.7847 -1.3260 H 1 <0> 0.0834 30 H9 0.6171 -4.5676 -2.0557 H 1 <0> 0.3924 31 H10 1.4842 -6.4629 -3.2739 H 1 <0> 0.0593 32 H11 2.6887 -6.1760 -4.5526 H 1 <0> 0.0665 33 H12 4.1146 -4.9520 -2.9347 H 1 <0> 0.0509 34 H13 2.9101 -5.2390 -1.6560 H 1 <0> 0.0565 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 28 1 14 7 29 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 am 19 13 14 1 20 13 30 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 31 1 26 16 32 1 27 17 18 1 28 17 33 1 29 17 34 1 30 18 19 2 31 18 20 1 32 21 22 2 33 21 23 1 @MOLECULE ZINC01532486 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3910 0.0097 C.ar 1 <0> -0.1056 2 C2 1.1686 2.0972 0.0022 C.ar 1 <0> -0.1269 3 C3 2.3804 1.4235 -0.0130 C.ar 1 <0> 0.0810 4 C4 2.4062 0.0306 -0.0213 C.ar 1 <0> 0.0825 5 C5 1.2220 -0.6826 -0.0138 C.ar 1 <0> -0.1194 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0482 7 C7 -1.2666 -0.7618 0.0106 C.2 1 <0> -0.1101 8 C8 -2.4245 -0.1159 0.0256 C.2 1 <0> -0.1390 9 C9 -3.7183 -0.8886 0.0343 C.3 1 <0> 0.1034 10 O1 -4.6062 -0.3201 0.9989 O.3 1 <0> -0.5709 11 O2 3.5963 -0.6274 -0.0371 O.3 1 <0> -0.4874 12 O3 3.5457 2.1237 -0.0204 O.3 1 <0> -0.4878 13 H1 -0.9593 1.9182 0.0260 H 1 <0> 0.1340 14 H2 1.1525 3.1771 0.0078 H 1 <0> 0.1364 15 H3 1.2405 -1.7624 -0.0205 H 1 <0> 0.1363 16 H4 -1.2507 -1.8417 0.0046 H 1 <0> 0.1234 17 H5 -2.4404 0.9640 0.0315 H 1 <0> 0.1221 18 H6 -4.1765 -0.8413 -0.9536 H 1 <0> 0.0607 19 H7 -3.5186 -1.9286 0.2927 H 1 <0> 0.0543 20 H8 -5.4609 -0.7683 1.0590 H 1 <0> 0.3841 21 H9 3.9494 -0.8228 0.8417 H 1 <0> 0.3886 22 H10 3.8913 2.3215 0.8608 H 1 <0> 0.3885 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 @MOLECULE ZINC01532419 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1206 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1069 3 C3 1.1453 -0.6436 -0.0123 C.2 1 <0> -0.2107 4 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0562 5 H1 -1.0819 -1.8447 0.0025 H 1 <0> 0.0745 6 C5 -2.1210 -0.4044 -1.2260 C.3 1 <0> -0.1073 7 C6 -3.3315 -1.3376 -1.2976 C.3 1 <0> -0.0676 8 C7 -4.0338 -1.3754 0.0284 C.2 1 <0> -0.1702 9 C8 -3.4877 -0.9718 1.1583 C.2 1 <0> -0.1552 10 C9 -2.0954 -0.4186 1.2631 C.3 1 <0> -0.0741 11 C10 -5.4068 -1.8906 0.0693 C.2 1 <0> 0.5099 12 O1 -6.0116 -1.9369 1.1322 O.co2 1 <0> -0.6967 13 O2 -5.9473 -2.2741 -0.9595 O.co2 1 <0> -0.6966 14 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0566 15 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0670 16 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0673 17 H5 1.1599 -1.7234 -0.0183 H 1 <0> 0.0947 18 H6 2.0732 -0.0909 -0.0182 H 1 <0> 0.0927 19 H7 -2.4593 0.6285 -1.1437 H 1 <0> 0.0607 20 H8 -1.5134 -0.5234 -2.1231 H 1 <0> 0.0579 21 H9 -4.0207 -0.9774 -2.0614 H 1 <0> 0.0739 22 H10 -2.9985 -2.3420 -1.5589 H 1 <0> 0.0638 23 H11 -4.0741 -1.0461 2.0622 H 1 <0> 0.1130 24 H12 -1.6016 -0.8374 2.1399 H 1 <0> 0.0633 25 H13 -2.1465 0.6656 1.3630 H 1 <0> 0.0669 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 10 1 11 4 6 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 9 2 19 8 11 1 20 9 10 1 21 9 23 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 1 @MOLECULE ZINC01532418 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1206 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1069 3 C3 1.1453 -0.6436 -0.0123 C.2 1 <0> -0.2107 4 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0562 5 H1 -1.0819 -1.8447 0.0025 H 1 <0> 0.0745 6 C5 -2.0972 -0.4178 1.2659 C.3 1 <0> -0.1073 7 C6 -3.3062 -1.3518 1.3506 C.3 1 <0> -0.0676 8 C7 -4.0337 -1.3755 0.0379 C.2 1 <0> -0.1702 9 C8 -3.5092 -0.9597 -1.0977 C.2 1 <0> -0.1552 10 C9 -2.1191 -0.4053 -1.2231 C.3 1 <0> -0.0741 11 C10 -5.4069 -1.8913 0.0176 C.2 1 <0> 0.5099 12 O1 -6.0319 -1.9262 -1.0340 O.co2 1 <0> -0.6968 13 O2 -5.9274 -2.2866 1.0522 O.co2 1 <0> -0.6966 14 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0566 15 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0673 16 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0670 17 H5 1.1599 -1.7234 -0.0183 H 1 <0> 0.0947 18 H6 2.0732 -0.0909 -0.0182 H 1 <0> 0.0927 19 H7 -1.4726 -0.5463 2.1499 H 1 <0> 0.0579 20 H8 -2.4369 0.6159 1.2013 H 1 <0> 0.0607 21 H9 -2.9683 -2.3590 1.5947 H 1 <0> 0.0638 22 H10 -3.9807 -0.9999 2.1313 H 1 <0> 0.0739 23 H11 -4.1128 -1.0243 -1.9910 H 1 <0> 0.1130 24 H12 -2.1721 0.6799 -1.3104 H 1 <0> 0.0669 25 H13 -1.6422 -0.8146 -2.1137 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 10 1 11 4 6 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 9 2 19 8 11 1 20 9 10 1 21 9 23 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 1 @MOLECULE ZINC01591817 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0298 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3857 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> 0.0584 4 C3 -1.1538 -2.1264 0.0017 C.3 1 <0> 0.0762 5 O2 -0.5312 -2.5546 1.2145 O.3 1 <0> -0.5678 6 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0874 7 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0411 8 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0420 9 H4 -1.8320 -0.2936 0.9080 H 1 <0> 0.0569 10 H5 -1.8490 -0.2840 -0.8718 H 1 <0> 0.0641 11 H6 -2.1404 -2.5824 -0.0809 H 1 <0> 0.0620 12 H7 -0.5414 -2.4291 -0.8477 H 1 <0> 0.0550 13 H8 -0.4093 -3.5118 1.2774 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE ZINC01532311 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8059 0.7821 -1.8904 C.3 1 <0> -0.1643 2 C2 -0.8260 -0.5263 -1.0975 C.3 1 <0> -0.0653 3 C3 -0.3474 -0.2638 0.3319 C.3 1 <0> -0.1551 4 C4 -2.2516 -1.0807 -1.0643 C.3 1 <0> -0.1420 5 C5 0.1011 -1.5427 -1.7671 C.3 1 <0> -0.1063 6 C6 1.5480 -1.0550 -1.6695 C.3 1 <0> -0.0150 7 C7 1.5856 0.4659 -1.8310 C.3 1 <0> -0.1707 8 C8 2.1240 -1.4373 -0.3046 C.3 1 <0> -0.1487 9 C9 2.3688 -1.6963 -2.7586 C.ar 1 <0> -0.1044 10 C10 1.7724 -2.5709 -3.6480 C.ar 1 <0> -0.0848 11 C11 2.5227 -3.1604 -4.6470 C.ar 1 <0> -0.1490 12 C12 3.8756 -2.8738 -4.7576 C.ar 1 <0> 0.1243 13 C13 4.4715 -1.9956 -3.8641 C.ar 1 <0> -0.2075 14 C14 3.7157 -1.4047 -2.8701 C.ar 1 <0> -0.0757 15 O1 4.6160 -3.4528 -5.7391 O.3 1 <0> -0.3082 16 C15 6.0026 -3.1115 -5.7928 C.3 1 <0> 0.0589 17 C16 6.6663 -3.8549 -6.9537 C.3 1 <0> 0.0772 18 O2 6.1158 -3.3961 -8.1901 O.3 1 <0> -0.5671 19 H1 -0.0218 1.4312 -1.5005 H 1 <0> 0.0807 20 H2 -0.6108 0.5673 -2.9410 H 1 <0> 0.0588 21 H3 -1.7708 1.2799 -1.7944 H 1 <0> 0.0442 22 H4 -1.1970 0.0194 0.9532 H 1 <0> 0.0501 23 H5 0.1110 -1.1676 0.7333 H 1 <0> 0.0633 24 H6 0.3846 0.5437 0.3274 H 1 <0> 0.0635 25 H7 -2.5925 -1.2677 -2.0826 H 1 <0> 0.0533 26 H8 -2.2659 -2.0128 -0.4994 H 1 <0> 0.0533 27 H9 -2.9120 -0.3566 -0.5873 H 1 <0> 0.0546 28 H10 0.0076 -2.5057 -1.2651 H 1 <0> 0.0650 29 H11 -0.1758 -1.6513 -2.8158 H 1 <0> 0.0696 30 H12 1.2523 0.9378 -0.9067 H 1 <0> 0.0745 31 H13 2.6045 0.7826 -2.0538 H 1 <0> 0.0460 32 H14 0.9267 0.7610 -2.6477 H 1 <0> 0.0816 33 H15 1.7346 -2.4105 -0.0055 H 1 <0> 0.0559 34 H16 3.2110 -1.4853 -0.3695 H 1 <0> 0.0525 35 H17 1.8368 -0.6885 0.4336 H 1 <0> 0.0685 36 H18 0.7192 -2.7937 -3.5615 H 1 <0> 0.1347 37 H19 2.0566 -3.8440 -5.3411 H 1 <0> 0.1289 38 H20 5.5246 -1.7709 -3.9481 H 1 <0> 0.1249 39 H21 4.1782 -0.7175 -2.1771 H 1 <0> 0.1231 40 H22 6.1067 -2.0368 -5.9427 H 1 <0> 0.0698 41 H23 6.4833 -3.3960 -4.8569 H 1 <0> 0.0765 42 H24 7.7394 -3.6646 -6.9409 H 1 <0> 0.0692 43 H25 6.4858 -4.9249 -6.8505 H 1 <0> 0.0584 44 H26 6.4911 -3.8254 -8.9711 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 1 18 6 8 1 19 6 9 1 20 7 30 1 21 7 31 1 22 7 32 1 23 8 33 1 24 8 34 1 25 8 35 1 26 9 14 ar 27 9 10 ar 28 10 11 ar 29 10 36 1 30 11 12 ar 31 11 37 1 32 12 13 ar 33 12 15 1 34 13 14 ar 35 13 38 1 36 14 39 1 37 15 16 1 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 42 1 43 17 43 1 44 18 44 1 @MOLECULE ZINC04582492 56 59 0 0 0 SMALL USER_CHARGES 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 2.2133 2.9464 -6.1830 C.3 1 <0> -0.1978 2 C2 2.2730 1.9868 -5.0225 C.2 1 <0> 0.3395 3 O1 3.3404 1.6716 -4.5540 O.2 1 <0> -0.4453 4 C3 1.0037 1.4218 -4.4483 C.3 1 <0> 0.0854 5 C4 1.2795 0.0758 -3.7322 C.3 1 <0> -0.1494 6 C5 0.6120 0.1802 -2.3321 C.3 1 <0> -0.1128 7 C6 -0.3728 1.3444 -2.5221 C.3 1 <0> -0.0697 8 H1 -1.1871 0.9731 -3.1860 H 1 <0> 0.0775 9 C7 0.4788 2.3452 -3.3262 C.3 1 <0> -0.0226 10 C8 -0.3418 3.5145 -3.8057 C.3 1 <0> -0.1058 11 C9 -1.4392 3.8736 -2.7920 C.3 1 <0> -0.1067 12 C10 -1.0390 3.4560 -1.3835 C.3 1 <0> -0.0730 13 H2 -0.0523 3.8619 -1.1461 H 1 <0> 0.0759 14 C11 -1.0043 1.9222 -1.2988 C.3 1 <0> -0.0672 15 H3 -2.0482 1.5630 -1.2306 H 1 <0> 0.0702 16 C12 -0.2994 1.5563 0.0087 C.3 1 <0> -0.0798 17 C13 -1.0926 2.1797 1.1292 C.2 1 <0> -0.1632 18 C14 -1.8371 3.2324 0.9762 C.2 1 <0> -0.0999 19 C15 -1.9909 3.9893 -0.3208 C.3 1 <0> -0.0102 20 C16 -3.4474 3.9156 -0.7637 C.3 1 <0> -0.1003 21 C17 -4.3146 3.3283 0.3490 C.3 1 <0> -0.1087 22 C18 -4.0654 4.0066 1.6906 C.3 1 <0> 0.1123 23 H4 -4.7615 3.5971 2.4316 H 1 <0> 0.0502 24 C19 -2.6306 3.7504 2.1635 C.3 1 <0> -0.1208 25 O2 -4.2972 5.4120 1.5776 O.3 1 <0> -0.5620 26 C20 -1.6282 5.4578 -0.0678 C.3 1 <0> -0.1447 27 C21 1.7064 2.8274 -2.5476 C.3 1 <0> -0.1601 28 O3 0.0127 1.2575 -5.4577 O.3 1 <0> -0.5343 29 H5 1.2594 3.0961 -6.4430 H 1 <0> 0.0804 30 H6 2.6642 3.8955 -5.8931 H 1 <0> 0.0916 31 H7 2.7590 2.5281 -7.0288 H 1 <0> 0.0914 32 H8 2.3536 -0.0744 -3.6223 H 1 <0> 0.0846 33 H9 0.8401 -0.7455 -4.2958 H 1 <0> 0.0755 34 H10 1.3430 0.3879 -1.5593 H 1 <0> 0.0743 35 H11 0.0696 -0.7401 -2.1048 H 1 <0> 0.0673 36 H12 0.3099 4.3865 -3.9540 H 1 <0> 0.0576 37 H13 -0.8085 3.2813 -4.7696 H 1 <0> 0.0796 38 H14 -1.6182 4.9519 -2.8250 H 1 <0> 0.0638 39 H15 -2.3644 3.3628 -3.0767 H 1 <0> 0.0637 40 H16 -0.2857 0.4750 0.1336 H 1 <0> 0.0717 41 H17 0.7127 1.9509 0.0183 H 1 <0> 0.0741 42 H18 -1.0387 1.7247 2.1034 H 1 <0> 0.1014 43 H19 -3.8044 4.9150 -1.0117 H 1 <0> 0.0699 44 H20 -3.5303 3.2790 -1.6462 H 1 <0> 0.0657 45 H21 -4.1077 2.2609 0.4399 H 1 <0> 0.0733 46 H22 -5.3659 3.4557 0.0782 H 1 <0> 0.0642 47 H23 -2.6357 2.9935 2.9550 H 1 <0> 0.0706 48 H24 -2.1866 4.6659 2.5501 H 1 <0> 0.0809 49 H25 -4.1834 5.8973 2.4063 H 1 <0> 0.3755 50 H26 -1.7366 6.0235 -0.9932 H 1 <0> 0.0540 51 H27 -2.2933 5.8709 0.6906 H 1 <0> 0.0715 52 H28 -0.5969 5.5227 0.2790 H 1 <0> 0.0464 53 H29 2.4023 1.9987 -2.4169 H 1 <0> 0.0689 54 H30 2.1958 3.6290 -3.1010 H 1 <0> 0.0536 55 H31 1.3948 3.1978 -1.5710 H 1 <0> 0.0733 56 H32 0.2636 0.6401 -6.1584 H 1 <0> 0.3787 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 32 1 12 5 33 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 27 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 2 36 17 42 1 37 18 24 1 38 18 19 1 39 19 20 1 40 19 26 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 24 1 49 22 25 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC04517559 51 53 0 0 0 SMALL USER_CHARGES 2-[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]aminopentanedioic acid @ATOM 1 C1 5.3523 4.3851 0.0168 C.ar 1 <0> -0.0355 2 C2 6.6682 4.7874 0.0035 C.ar 1 <0> -0.2095 3 C3 7.3512 4.8993 -1.2044 C.ar 1 <0> 0.2289 4 C4 6.7075 4.5992 -2.4018 C.ar 1 <0> -0.2055 5 C5 5.3933 4.1913 -2.3947 C.ar 1 <0> -0.0152 6 C6 4.7047 4.0780 -1.1834 C.ar 1 <0> -0.1713 7 C7 3.2957 3.6408 -1.1723 C.2 1 <0> 0.5590 8 O1 2.7322 3.3788 -2.2173 O.2 1 <0> -0.5591 9 N1 2.6332 3.5319 -0.0036 N.am 1 <0> -0.6875 10 C8 1.2340 3.0979 0.0074 C.3 1 <0> 0.1004 11 H1 0.7263 3.4858 -0.8756 H 1 <0> 0.0850 12 C9 0.5453 3.6288 1.2662 C.3 1 <0> -0.0857 13 C10 0.4946 5.1571 1.2137 C.3 1 <0> -0.1529 14 C11 -0.1838 5.6800 2.4537 C.2 1 <0> 0.4616 15 O2 -0.5856 4.9095 3.2932 O.co2 1 <0> -0.6394 16 C12 1.1751 1.5920 -0.0002 C.2 1 <0> 0.4649 17 O3 2.1970 0.9476 -0.0136 O.co2 1 <0> -0.6393 18 N2 8.6790 5.3122 -1.2150 N.pl3 1 <0> -0.7365 19 C13 9.3578 5.6284 0.0441 C.3 1 <0> 0.1827 20 C14 10.7770 6.0468 -0.2416 C.2 1 <0> 0.0743 21 N3 11.1931 6.0752 -1.4599 N.2 1 <0> -0.3919 22 C15 12.4770 6.4135 -1.7708 C.2 1 <0> -0.2058 23 C16 13.4417 6.4785 -0.7730 C.2 1 <0> 0.4508 24 N4 14.7174 6.8324 -1.0974 N.2 1 <0> -0.6101 25 H2 14.4138 7.2509 -4.2938 H 1 <0> 0.4207 26 C17 15.0357 7.1075 -2.3946 C.2 1 <0> 0.6569 27 N5 14.1394 7.0433 -3.3549 N.am 1 <0> -0.6390 28 C18 12.8644 6.7055 -3.1039 C.2 1 <0> 0.5696 29 O4 12.0483 6.6507 -4.0117 O.2 1 <0> -0.5066 30 N6 16.3220 7.4598 -2.7053 N.pl3 1 <0> -0.8149 31 N7 13.0777 6.1711 0.5167 N.pl3 1 <0> -0.6987 32 C19 11.6788 6.4296 0.9040 C.3 1 <0> 0.1334 33 H3 4.8216 4.3028 0.9538 H 1 <0> 0.1263 34 H4 7.1702 5.0209 0.9308 H 1 <0> 0.1219 35 H5 7.2401 4.6870 -3.3373 H 1 <0> 0.1203 36 H6 4.8945 3.9586 -3.3239 H 1 <0> 0.1317 37 H7 3.0828 3.7411 0.8301 H 1 <0> 0.3898 38 H8 -0.4690 3.2333 1.3197 H 1 <0> 0.0835 39 H9 1.1050 3.3139 2.1470 H 1 <0> 0.0566 40 H10 1.5088 5.5527 1.1603 H 1 <0> 0.0584 41 H11 -0.0652 5.4721 0.3331 H 1 <0> 0.0605 42 H12 9.1557 5.3908 -2.0561 H 1 <0> 0.4131 43 H13 8.8332 6.4417 0.5455 H 1 <0> 0.0826 44 H14 9.3610 4.7476 0.6864 H 1 <0> 0.0796 45 H15 16.9930 7.5110 -2.0068 H 1 <0> 0.4300 46 H16 16.5621 7.6582 -3.6240 H 1 <0> 0.4174 47 H17 13.7165 5.8018 1.1462 H 1 <0> 0.4169 48 H18 11.5495 7.4876 1.1322 H 1 <0> 0.0808 49 H19 11.4281 5.8326 1.7808 H 1 <0> 0.1096 50 O5 -0.3418 7.0019 2.6254 O.co2 1 <0> -0.7915 51 O6 -0.0125 0.9668 0.0078 O.co2 1 <0> -0.7716 @BOND 1 1 6 ar 2 1 2 ar 3 1 33 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 37 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 38 1 22 12 39 1 23 13 14 1 24 13 40 1 25 13 41 1 26 14 15 2 27 14 50 1 28 16 17 2 29 16 51 1 30 18 19 1 31 18 42 1 32 19 20 1 33 19 43 1 34 19 44 1 35 20 32 1 36 20 21 2 37 21 22 1 38 22 28 1 39 22 23 2 40 23 31 1 41 23 24 1 42 24 26 2 43 25 27 1 44 26 30 1 45 26 27 1 46 27 28 am 47 28 29 2 48 30 45 1 49 30 46 1 50 31 32 1 51 31 47 1 52 32 48 1 53 32 49 1 @MOLECULE ZINC04582493 56 59 0 0 0 SMALL USER_CHARGES 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 -0.8676 1.0871 -1.1418 C.3 1 <0> -0.1959 2 C2 0.0671 1.0457 0.0396 C.2 1 <0> 0.3385 3 O1 -0.1971 0.3555 0.9946 O.2 1 <0> -0.4445 4 C3 1.3345 1.8608 0.0265 C.3 1 <0> 0.0957 5 C4 1.8132 2.1472 1.4687 C.3 1 <0> -0.1454 6 C5 3.3498 2.0418 1.4513 C.3 1 <0> -0.1191 7 C6 3.7480 1.7414 -0.0195 C.3 1 <0> -0.0704 8 H1 4.6259 1.0993 -0.0919 H 1 <0> 0.0817 9 C7 2.4951 1.0501 -0.5796 C.3 1 <0> -0.0299 10 C8 2.4569 1.0219 -2.0891 C.3 1 <0> -0.1027 11 C9 2.6277 2.4254 -2.6644 C.3 1 <0> -0.1283 12 C10 3.9842 2.9838 -2.2113 C.3 1 <0> -0.0603 13 H2 4.7867 2.3255 -2.5441 H 1 <0> 0.0625 14 C11 3.9892 3.0990 -0.6875 C.3 1 <0> -0.0681 15 H3 3.2265 3.8111 -0.3720 H 1 <0> 0.0896 16 C12 5.3533 3.6044 -0.2340 C.3 1 <0> -0.0860 17 C13 5.7154 4.8518 -0.9810 C.2 1 <0> -0.1649 18 C14 5.1846 5.1913 -2.1118 C.2 1 <0> -0.0977 19 C15 4.1547 4.3671 -2.8337 C.3 1 <0> -0.0100 20 C16 2.8293 5.1261 -2.8320 C.3 1 <0> -0.0954 21 C17 3.0856 6.6310 -2.7698 C.3 1 <0> -0.1114 22 C18 4.3520 7.0057 -3.5369 C.3 1 <0> 0.1061 23 H4 4.4055 8.0892 -3.6424 H 1 <0> 0.0508 24 C19 5.5833 6.5050 -2.7687 C.3 1 <0> -0.1193 25 O2 4.3206 6.4021 -4.8317 O.3 1 <0> -0.5498 26 C20 4.6077 4.1915 -4.2845 C.3 1 <0> -0.1334 27 C21 2.4430 -0.3827 -0.0454 C.3 1 <0> -0.1517 28 O3 1.1406 3.0792 -0.6946 O.3 1 <0> -0.5179 29 H5 -1.6501 0.4889 -0.9689 H 1 <0> 0.0709 30 H6 -1.2173 2.1084 -1.2928 H 1 <0> 0.0952 31 H7 -0.3410 0.7478 -2.0338 H 1 <0> 0.0963 32 H8 1.5111 3.1502 1.7702 H 1 <0> 0.0719 33 H9 1.3960 1.4094 2.1541 H 1 <0> 0.0845 34 H10 3.6769 1.2302 2.1012 H 1 <0> 0.0637 35 H11 3.7935 2.9834 1.7747 H 1 <0> 0.0707 36 H12 3.2610 0.3840 -2.4561 H 1 <0> 0.0600 37 H13 1.4997 0.6155 -2.4158 H 1 <0> 0.0587 38 H14 2.5964 2.3803 -3.7531 H 1 <0> 0.0531 39 H15 1.8273 3.0695 -2.3002 H 1 <0> 0.1163 40 H16 6.1013 2.8360 -0.4291 H 1 <0> 0.0663 41 H17 5.3247 3.8182 0.8345 H 1 <0> 0.0669 42 H18 6.4615 5.5042 -0.5520 H 1 <0> 0.0967 43 H19 2.2770 4.8909 -3.7418 H 1 <0> 0.0640 44 H20 2.2417 4.8254 -1.9646 H 1 <0> 0.0751 45 H21 2.2355 7.1567 -3.2046 H 1 <0> 0.0623 46 H22 3.1973 6.9319 -1.7281 H 1 <0> 0.0696 47 H23 6.4140 6.3504 -3.4573 H 1 <0> 0.0768 48 H24 5.8643 7.2289 -2.0037 H 1 <0> 0.0733 49 H25 5.0553 6.6614 -5.4045 H 1 <0> 0.3706 50 H26 3.7443 4.2633 -4.9459 H 1 <0> 0.0585 51 H27 5.3255 4.9717 -4.5379 H 1 <0> 0.0772 52 H28 5.0761 3.2144 -4.4031 H 1 <0> 0.0282 53 H29 1.5457 -0.8768 -0.4178 H 1 <0> 0.0532 54 H30 3.3245 -0.9282 -0.3821 H 1 <0> 0.0658 55 H31 2.4217 -0.3636 1.0442 H 1 <0> 0.0654 56 H32 0.4435 3.6436 -0.3330 H 1 <0> 0.3660 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 32 1 12 5 33 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 27 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 2 36 17 42 1 37 18 24 1 38 18 19 1 39 19 20 1 40 19 26 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 24 1 49 22 25 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC01532216 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1093 1.5563 3.8225 C.ar 1 <0> -0.1932 2 C2 2.3956 2.1947 2.6296 C.ar 1 <0> -0.0835 3 C3 2.9191 1.4798 1.5704 C.ar 1 <0> -0.1678 4 C4 3.1581 0.1177 1.7042 C.ar 1 <0> 0.2862 5 C5 2.8693 -0.5204 2.9041 C.ar 1 <0> -0.1962 6 C6 2.3459 0.2006 3.9592 C.ar 1 <0> -0.0840 7 N1 3.6872 -0.6086 0.6347 N.pl3 1 <0> -0.6813 8 C7 3.7618 -1.9982 0.7053 C.ar 1 <0> 0.1818 9 C8 2.6418 -2.7404 1.0163 C.ar 1 <0> -0.1539 10 C9 2.7057 -4.1283 1.0888 C.ar 1 <0> -0.0965 11 C10 3.8721 -4.7916 0.8561 C.ar 1 <0> -0.1358 12 C11 5.0364 -4.0730 0.5362 C.ar 1 <0> -0.0508 13 C12 4.9831 -2.6597 0.4535 C.ar 1 <0> -0.0037 14 C13 6.1457 -1.9438 0.1286 C.ar 1 <0> -0.6424 15 C14 7.3066 -2.6149 -0.1080 C.ar 1 <0> -0.0331 16 C15 7.3589 -4.0053 -0.0330 C.ar 1 <0> -0.1328 17 C16 6.2541 -4.7313 0.2912 C.ar 1 <0> -0.0867 18 S1 6.1032 -0.1852 0.0268 S.o2 1 <0> 2.6887 19 O1 5.4595 0.2927 1.2407 O.2 1 <0> -1.0293 20 O2 7.4827 0.2658 -0.0703 O.2 1 <0> -1.0606 21 O3 5.3366 0.1506 -1.1630 O.3 1 <0> -1.0600 22 H1 1.7041 2.1186 4.6508 H 1 <0> 0.1074 23 H2 2.2093 3.2534 2.5262 H 1 <0> 0.1125 24 H3 3.1422 1.9789 0.6390 H 1 <0> 0.1153 25 H4 3.0535 -1.5791 3.0114 H 1 <0> 0.1154 26 H5 2.1215 -0.2947 4.8923 H 1 <0> 0.1097 27 H6 4.0026 -0.1456 -0.1572 H 1 <0> 0.4161 28 H7 1.7045 -2.2384 1.2059 H 1 <0> 0.1271 29 H8 1.8157 -4.6889 1.3340 H 1 <0> 0.1219 30 H9 3.9022 -5.8695 0.9177 H 1 <0> 0.1222 31 H10 8.1998 -2.0615 -0.3578 H 1 <0> 0.1369 32 H11 8.2920 -4.5139 -0.2255 H 1 <0> 0.1240 33 H12 6.3096 -5.8085 0.3468 H 1 <0> 0.1263 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 25 1 12 6 26 1 13 7 8 1 14 7 27 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 28 1 19 10 11 ar 20 10 29 1 21 11 12 ar 22 11 30 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 14 15 ar 27 14 18 1 28 15 16 ar 29 15 31 1 30 16 17 ar 31 16 32 1 32 17 33 1 33 18 19 2 34 18 20 2 35 18 21 1 @MOLECULE ZINC05934541 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0923 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1232 3 C3 2.3774 1.4304 -0.0129 C.ar 1 <0> -0.0789 4 C4 2.4038 0.0341 -0.0206 C.ar 1 <0> -0.0759 5 C5 1.2040 -0.6806 -0.0130 C.ar 1 <0> -0.0795 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1209 7 C7 3.6945 -0.6833 -0.0372 C.2 1 <0> 0.2119 8 C8 3.6864 -2.0428 -0.0500 C.2 1 <0> -0.3154 9 C9 4.9135 -2.7479 -0.0665 C.2 1 <0> 0.4230 10 O1 4.9439 -3.9675 -0.0787 O.2 1 <0> -0.4683 11 C10 6.1539 -1.9500 -0.0690 C.ar 1 <0> -0.2334 12 C11 7.4083 -2.5603 -0.0853 C.ar 1 <0> -0.0124 13 C12 8.5367 -1.7906 -0.0876 C.ar 1 <0> -0.1723 14 C13 8.4412 -0.4007 -0.0732 C.ar 1 <0> 0.1743 15 C14 7.2031 0.2197 -0.0569 C.ar 1 <0> -0.1715 16 C15 6.0480 -0.5488 -0.0549 C.ar 1 <0> 0.1661 17 O2 4.8301 0.0320 -0.0447 O.3 1 <0> -0.2194 18 O3 9.5711 0.3517 -0.0747 O.3 1 <0> -0.4905 19 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1309 20 H2 1.1464 3.1738 0.0078 H 1 <0> 0.1326 21 H3 3.3015 1.9893 -0.0191 H 1 <0> 0.1348 22 H4 1.2172 -1.7605 -0.0192 H 1 <0> 0.1363 23 H5 -0.9265 -0.5555 0.0079 H 1 <0> 0.1348 24 H6 2.7500 -2.5809 -0.0472 H 1 <0> 0.1633 25 H7 7.4870 -3.6374 -0.0958 H 1 <0> 0.1487 26 H8 9.5083 -2.2620 -0.1003 H 1 <0> 0.1440 27 H9 7.1371 1.2976 -0.0454 H 1 <0> 0.1509 28 H10 9.8916 0.5784 -0.9585 H 1 <0> 0.4023 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 24 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 25 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 @MOLECULE ZINC05275908 50 53 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 2.6646 2.5127 -5.0779 C.3 1 <0> -0.1357 2 C2 1.8103 2.9959 -3.8861 C.3 1 <0> -0.0203 3 C3 0.3357 2.6999 -4.1362 C.3 1 <0> -0.1045 4 C4 -0.1005 1.3139 -3.7162 C.3 1 <0> -0.1070 5 C5 0.2490 0.9989 -2.2713 C.3 1 <0> -0.0569 6 H1 0.1148 -0.1215 -2.1856 H 1 <0> 0.0513 7 C6 1.7077 1.2362 -1.9874 C.3 1 <0> -0.0552 8 H2 2.2268 0.3923 -2.5323 H 1 <0> 0.0479 9 C7 2.3508 2.4530 -2.5682 C.3 1 <0> -0.0635 10 H3 3.4114 2.1468 -2.7786 H 1 <0> 0.0572 11 C8 2.4514 3.6656 -1.6389 C.3 1 <0> -0.1025 12 C9 2.2558 4.8661 -2.5404 C.2 1 <0> -0.1671 13 C10 1.9069 4.5142 -3.7448 C.2 1 <0> -0.1596 14 C11 2.0954 0.9991 -0.5329 C.3 1 <0> -0.1076 15 C12 1.0927 1.5947 0.4489 C.3 1 <0> -0.1142 16 C13 -0.3124 1.0857 0.1332 C.3 1 <0> -0.0706 17 H4 -0.2905 -0.0114 0.1230 H 1 <0> 0.0670 18 C14 -0.7304 1.5714 -1.2600 C.3 1 <0> -0.0354 19 C15 -2.1331 1.0251 -1.5690 C.3 1 <0> -0.1094 20 C16 -3.1352 1.4739 -0.5096 C.3 1 <0> -0.1494 21 C17 -2.6947 1.0033 0.8744 C.3 1 <0> 0.1066 22 H5 -2.6695 -0.0874 0.8959 H 1 <0> 0.0517 23 C18 -1.3033 1.5502 1.1930 C.3 1 <0> -0.1064 24 O1 -3.6245 1.4738 1.8540 O.3 1 <0> -0.5702 25 C19 -0.7815 3.0939 -1.2914 C.3 1 <0> -0.1569 26 H6 2.3393 3.0185 -5.9869 H 1 <0> 0.0561 27 H7 3.7135 2.7422 -4.8899 H 1 <0> 0.0546 28 H8 2.5443 1.4360 -5.1983 H 1 <0> 0.0557 29 H9 0.1730 2.7768 -5.2315 H 1 <0> 0.0490 30 H10 -0.2874 3.4729 -3.7016 H 1 <0> 0.0706 31 H11 0.3823 0.5713 -4.3695 H 1 <0> 0.0563 32 H12 -1.1813 1.2077 -3.8671 H 1 <0> 0.0655 33 H13 3.4482 3.7052 -1.1731 H 1 <0> 0.0655 34 H14 1.7055 3.6480 -0.8487 H 1 <0> 0.0897 35 H15 2.3874 5.8961 -2.2195 H 1 <0> 0.1207 36 H16 1.7020 5.2111 -4.5502 H 1 <0> 0.1198 37 H17 3.0830 1.4378 -0.3467 H 1 <0> 0.0636 38 H18 2.1734 -0.0797 -0.3520 H 1 <0> 0.0596 39 H19 1.1311 2.6771 0.4416 H 1 <0> 0.0702 40 H20 1.3593 1.2633 1.4643 H 1 <0> 0.0567 41 H21 -2.4503 1.4014 -2.5440 H 1 <0> 0.0670 42 H22 -2.0923 -0.0632 -1.6003 H 1 <0> 0.0605 43 H23 -3.2512 2.5551 -0.5173 H 1 <0> 0.0735 44 H24 -4.1119 1.0273 -0.7381 H 1 <0> 0.0577 45 H25 -0.9885 1.1606 2.1693 H 1 <0> 0.0644 46 H26 -1.3347 2.6345 1.2529 H 1 <0> 0.0739 47 H27 -4.5294 1.1604 1.7199 H 1 <0> 0.3771 48 H28 0.2279 3.4934 -1.1941 H 1 <0> 0.0732 49 H29 -1.2132 3.4236 -2.2365 H 1 <0> 0.0558 50 H30 -1.3959 3.4539 -0.4662 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 14 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 2 26 12 35 1 27 13 36 1 28 14 15 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 17 1 35 16 23 1 36 16 18 1 37 18 19 1 38 18 25 1 39 19 20 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 23 1 47 21 24 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC04629873 66 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1323 0.6668 -1.2945 C.3 1 <0> -0.1545 2 C2 -0.9185 -0.8444 -1.1877 C.3 1 <0> -0.1254 3 C3 -2.2355 -1.5196 -0.7997 C.3 1 <0> -0.1220 4 C4 -2.0217 -3.0308 -0.6929 C.3 1 <0> -0.1138 5 C5 -3.3387 -3.7060 -0.3048 C.3 1 <0> -0.1031 6 C6 -3.1281 -5.1945 -0.1996 C.2 1 <0> -0.1585 7 C7 -3.4988 -5.8337 0.8822 C.2 1 <0> -0.1517 8 C8 -4.2752 -5.1133 1.9542 C.3 1 <0> -0.0825 9 C9 -5.5353 -5.8800 2.2631 C.2 1 <0> -0.1348 10 C10 -5.7775 -6.2903 3.5079 C.2 1 <0> -0.1343 11 C11 -4.8985 -5.8701 4.6016 C.2 1 <0> -0.1186 12 C12 -5.0847 -6.3625 5.8437 C.2 1 <0> -0.1164 13 C13 -4.2056 -5.9424 6.9374 C.2 1 <0> -0.1142 14 C14 -4.3895 -6.4289 8.1647 C.2 1 <0> -0.1353 15 C15 -3.4851 -5.9966 9.2899 C.3 1 <0> -0.0419 16 H1 -2.9096 -6.8524 9.6427 H 1 <0> 0.1107 17 C16 -4.3298 -5.4416 10.4386 C.3 1 <0> 0.1165 18 H2 -3.6746 -5.1103 11.2442 H 1 <0> 0.1026 19 C17 -5.2648 -6.5353 10.9588 C.3 1 <0> -0.1481 20 C18 -6.0096 -6.0246 12.1938 C.3 1 <0> -0.0887 21 C19 -6.9447 -7.1182 12.7140 C.3 1 <0> -0.1829 22 C20 -7.6782 -6.6152 13.9305 C.2 1 <0> 0.4871 23 O1 -7.4723 -5.4866 14.3432 O.co2 1 <0> -0.6960 24 O2 -8.4777 -7.3368 14.5020 O.co2 1 <0> -0.7095 25 O3 -5.1043 -4.3362 9.9694 O.3 1 <0> -0.5352 26 S1 -2.3529 -4.7101 8.6955 S.3 1 <0> -0.2644 27 C21 -1.1931 -4.4766 10.0706 C.3 1 <0> -0.1096 28 C22 -0.2448 -3.3203 9.7473 C.3 1 <0> -0.0248 29 H3 -0.8219 -2.4075 9.5998 H 1 <0> 0.1423 30 C23 0.7187 -3.1264 10.8897 C.2 1 <0> 0.4928 31 O4 1.7806 -3.7255 10.9000 O.co2 1 <0> -0.6666 32 O5 0.4364 -2.3704 11.8036 O.co2 1 <0> -0.6264 33 N1 0.5043 -3.6294 8.5220 N.4 1 <0> -0.6128 34 H4 -0.1941 1.1479 -1.5710 H 1 <0> 0.0532 35 H5 -1.8850 0.8744 -2.0551 H 1 <0> 0.0534 36 H6 -1.4702 1.0548 -0.3336 H 1 <0> 0.0539 37 H7 -0.5806 -1.2324 -2.1487 H 1 <0> 0.0601 38 H8 -0.1659 -1.0520 -0.4271 H 1 <0> 0.0601 39 H9 -2.5734 -1.1316 0.1613 H 1 <0> 0.0617 40 H10 -2.9882 -1.3120 -1.5603 H 1 <0> 0.0615 41 H11 -1.6838 -3.4188 -1.6538 H 1 <0> 0.0612 42 H12 -1.2691 -3.2384 0.0677 H 1 <0> 0.0614 43 H13 -3.6766 -3.3181 0.6561 H 1 <0> 0.0763 44 H14 -4.0913 -3.4984 -1.0654 H 1 <0> 0.0692 45 H15 -2.6716 -5.7344 -1.0160 H 1 <0> 0.1088 46 H16 -3.2480 -6.8768 1.0057 H 1 <0> 0.1090 47 H17 -3.6662 -5.0372 2.8549 H 1 <0> 0.0807 48 H18 -4.5345 -4.1136 1.6054 H 1 <0> 0.0857 49 H19 -6.2420 -6.0972 1.4758 H 1 <0> 0.1141 50 H20 -6.6220 -6.9325 3.7101 H 1 <0> 0.1163 51 H21 -4.1014 -5.1661 4.4137 H 1 <0> 0.1182 52 H22 -5.8818 -7.0666 6.0316 H 1 <0> 0.1175 53 H23 -3.4085 -5.2384 6.7495 H 1 <0> 0.1235 54 H24 -5.1867 -7.1329 8.3526 H 1 <0> 0.1345 55 H25 -5.9844 -6.7973 10.1831 H 1 <0> 0.0643 56 H26 -4.6808 -7.4162 11.2251 H 1 <0> 0.0664 57 H27 -5.2900 -5.7625 12.9695 H 1 <0> 0.0592 58 H28 -6.5936 -5.1436 11.9275 H 1 <0> 0.0678 59 H29 -7.6642 -7.3802 11.9383 H 1 <0> 0.0533 60 H30 -6.3606 -7.9991 12.9803 H 1 <0> 0.0532 61 H31 -5.7114 -4.5584 9.2502 H 1 <0> 0.3695 62 H32 -1.7489 -4.2473 10.9798 H 1 <0> 0.1249 63 H33 -0.6160 -5.3895 10.2181 H 1 <0> 0.1014 64 H34 -0.1408 -3.7593 7.7571 H 1 <0> 0.4171 65 H35 1.1297 -2.8669 8.3088 H 1 <0> 0.4301 66 H36 1.0386 -4.4744 8.6585 H 1 <0> 0.4327 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 41 1 13 4 42 1 14 5 6 1 15 5 43 1 16 5 44 1 17 6 7 2 18 6 45 1 19 7 8 1 20 7 46 1 21 8 9 1 22 8 47 1 23 8 48 1 24 9 10 2 25 9 49 1 26 10 11 1 27 10 50 1 28 11 12 2 29 11 51 1 30 12 13 1 31 12 52 1 32 13 14 2 33 13 53 1 34 14 15 1 35 14 54 1 36 15 16 1 37 15 17 1 38 15 26 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 55 1 44 19 56 1 45 20 21 1 46 20 57 1 47 20 58 1 48 21 22 1 49 21 59 1 50 21 60 1 51 22 23 2 52 22 24 1 53 25 61 1 54 26 27 1 55 27 28 1 56 27 62 1 57 27 63 1 58 28 29 1 59 28 30 1 60 28 33 1 61 30 31 2 62 30 32 1 63 33 64 1 64 33 65 1 65 33 66 1 @MOLECULE ZINC03869438 54 57 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene @ATOM 1 C1 -0.3021 4.4182 2.6146 C.3 1 <0> -0.1628 2 C2 -1.6145 3.6722 2.3455 C.3 1 <0> -0.0375 3 C3 -1.6843 2.7596 3.5426 C.3 1 <0> -0.1078 4 C4 -2.8998 2.9913 4.4304 C.3 1 <0> -0.1391 5 C5 -3.0045 4.5051 4.6790 C.3 1 <0> 0.1263 6 H1 -2.0329 4.9108 4.9580 H 1 <0> 0.0846 7 C6 -3.4775 5.1255 3.3706 C.3 1 <0> -0.1119 8 C7 -2.5651 4.8032 2.2012 C.3 1 <0> -0.0632 9 H2 -1.9070 5.6735 2.1726 H 1 <0> 0.0572 10 C8 -3.3670 4.9545 0.9245 C.3 1 <0> -0.1105 11 C9 -2.7851 4.2480 -0.2965 C.3 1 <0> -0.1061 12 C10 -2.4621 2.8268 0.1509 C.3 1 <0> -0.0748 13 H3 -3.3115 2.4757 0.7730 H 1 <0> 0.0736 14 C11 -1.2502 2.9287 1.0763 C.3 1 <0> -0.0693 15 H4 -0.5004 3.5560 0.5898 H 1 <0> 0.0752 16 C12 -0.6494 1.5481 1.2882 C.3 1 <0> -0.1077 17 C13 0.0133 1.0683 -0.0179 C.3 1 <0> -0.1007 18 C14 -0.7287 1.5918 -1.2148 C.3 1 <0> -0.1144 19 C15 -2.2290 1.8199 -0.9323 C.3 1 <0> -0.0636 20 H5 -2.7011 0.8530 -0.6423 H 1 <0> 0.0755 21 C16 -2.7362 2.1964 -2.3386 C.3 1 <0> -0.1141 22 C17 -1.9364 1.2297 -3.2556 C.3 1 <0> -0.1775 23 C18 -0.8015 0.6620 -2.4110 C.2 1 <0> 0.3764 24 O1 -0.1149 -0.2966 -2.6251 O.2 1 <0> -0.4365 25 C19 -0.0541 2.8656 -1.7283 C.3 1 <0> -0.1458 26 O2 -3.9552 4.7663 5.7146 O.3 1 <0> -0.7792 27 S1 -3.3386 4.9127 7.0984 S.o2 1 <0> 2.7741 28 O3 -4.4181 4.9571 8.0214 O.2 1 <0> -1.0668 29 O4 -2.3013 3.9453 7.1852 O.2 1 <0> -1.0885 30 H6 -0.4036 5.0171 3.5196 H 1 <0> 0.0572 31 H7 0.5054 3.6976 2.7445 H 1 <0> 0.0529 32 H8 -0.0751 5.0701 1.7710 H 1 <0> 0.0487 33 H9 -1.7054 1.7220 3.2086 H 1 <0> 0.0704 34 H10 -0.7845 2.9021 4.1461 H 1 <0> 0.0716 35 H11 -3.7997 2.6279 3.9331 H 1 <0> 0.0684 36 H12 -2.7674 2.4669 5.3795 H 1 <0> 0.0858 37 H13 -3.5264 6.2069 3.4925 H 1 <0> 0.0699 38 H14 -4.4763 4.7489 3.1486 H 1 <0> 0.0711 39 H15 -3.4554 6.0176 0.6925 H 1 <0> 0.0593 40 H16 -4.3707 4.5606 1.0977 H 1 <0> 0.0591 41 H17 -1.8838 4.7653 -0.6248 H 1 <0> 0.0637 42 H18 -3.5239 4.2367 -1.0978 H 1 <0> 0.0668 43 H19 -1.4354 0.8422 1.5722 H 1 <0> 0.0651 44 H20 0.0991 1.5772 2.0830 H 1 <0> 0.0704 45 H21 0.0163 -0.0283 -0.0393 H 1 <0> 0.0641 46 H22 1.0536 1.4119 -0.0481 H 1 <0> 0.0663 47 H23 -3.8076 1.9928 -2.4242 H 1 <0> 0.0725 48 H24 -2.5347 3.2338 -2.5817 H 1 <0> 0.0833 49 H25 -2.5407 0.5023 -3.5808 H 1 <0> 0.0822 50 H26 -1.5335 1.7745 -4.1077 H 1 <0> 0.0971 51 H27 1.0053 2.6728 -1.8978 H 1 <0> 0.0571 52 H28 -0.5217 3.1726 -2.6639 H 1 <0> 0.0615 53 H29 -0.1652 3.6590 -0.9891 H 1 <0> 0.0794 54 O5 -2.6662 6.2772 7.1494 O.3 1 <0> -1.1092 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 37 1 19 7 38 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 41 1 27 11 42 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 1 37 17 45 1 38 17 46 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 49 1 49 22 50 1 50 23 24 2 51 25 51 1 52 25 52 1 53 25 53 1 54 26 27 1 55 27 28 2 56 27 29 2 57 27 54 1 @MOLECULE ZINC14419577 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3113 0.0093 C.ar 1 <0> -0.0522 2 C2 1.1815 2.0369 0.0017 C.ar 1 <0> 0.4174 3 N1 2.3468 1.4110 -0.0132 N.ar 1 <0> -0.5536 4 C3 2.3787 0.0779 -0.0206 C.ar 1 <0> 0.4011 5 C4 1.1646 -0.6463 -0.0124 C.ar 1 <0> -0.2043 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.3583 7 C5 1.2349 -2.1155 -0.0204 C.2 1 <0> 0.5865 8 N3 2.4632 -2.6829 -0.0352 N.am 1 <0> -0.6714 9 C6 3.5831 -1.9052 -0.0422 C.2 1 <0> 0.6415 10 N4 3.5441 -0.5955 -0.0353 N.2 1 <0> -0.5739 11 N5 4.8069 -2.5223 -0.0571 N.pl3 1 <0> -0.8315 12 O1 0.2255 -2.7958 -0.0136 O.2 1 <0> -0.5206 13 O2 1.1463 3.3911 0.0093 O.3 1 <0> -0.6699 14 H1 -0.9602 1.8349 0.0256 H 1 <0> 0.1523 15 H2 4.8617 -3.4907 -0.0625 H 1 <0> 0.4075 16 H3 5.6182 -1.9906 -0.0623 H 1 <0> 0.4249 17 H4 2.5475 -3.6492 -0.0405 H 1 <0> 0.4044 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 10 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 am 12 7 12 2 13 8 9 1 14 8 17 1 15 9 10 2 16 9 11 1 17 11 15 1 18 11 16 1 @MOLECULE ZINC00896001 19 20 0 0 0 SMALL USER_CHARGES 7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1069 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> 0.1527 3 C3 0.0146 1.8041 2.4076 C.ar 1 <0> 0.0779 4 C4 -0.6481 2.2493 3.5344 C.ar 1 <0> -0.0862 5 C5 -2.0322 2.4515 3.4724 C.ar 1 <0> -0.2411 6 C6 -2.6920 2.1951 2.2712 C.ar 1 <0> 0.1883 7 N1 -2.0208 1.7763 1.2172 N.ar 1 <0> -0.4686 8 C7 -2.4818 2.9212 4.7937 C.2 1 <0> 0.5289 9 O1 -3.6308 3.1906 5.0813 O.2 1 <0> -0.4391 10 O2 -1.4378 3.0082 5.6359 O.3 1 <0> -0.3132 11 C8 -0.2285 2.6041 4.9353 C.3 1 <0> 0.0962 12 O3 1.3578 1.5972 2.4309 O.3 1 <0> -0.4791 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0915 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0837 15 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0868 16 H4 -3.7594 2.3452 2.2026 H 1 <0> 0.1780 17 H5 0.2149 1.7367 5.4241 H 1 <0> 0.1283 18 H6 0.4849 3.4280 4.9147 H 1 <0> 0.1252 19 H7 1.8797 2.3736 2.1860 H 1 <0> 0.3969 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 11 1 10 4 5 ar 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 2 16 8 10 1 17 10 11 1 18 11 17 1 19 11 18 1 20 12 19 1 @MOLECULE ZINC00895999 19 19 0 0 0 SMALL USER_CHARGES 5-formyl-3-hydroxy-2-methyl-pyridine-4-carboxylic acid @ATOM 1 C1 -1.3001 -0.7626 0.0109 C.3 1 <0> -0.1008 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1267 3 C3 1.2044 -0.7078 -0.0132 C.ar 1 <0> 0.0553 4 C4 2.4082 0.0064 -0.0209 C.ar 1 <0> -0.0206 5 C5 2.3409 1.4190 -0.0127 C.ar 1 <0> -0.2254 6 C6 1.0883 2.0314 0.0026 C.ar 1 <0> 0.1467 7 N1 -0.0158 1.3120 0.0093 N.ar 1 <0> -0.4915 8 C7 3.5709 2.2282 -0.0206 C.2 1 <0> 0.4037 9 O1 3.5003 3.4385 -0.0134 O.2 1 <0> -0.4738 10 C8 3.7093 -0.6941 -0.0376 C.2 1 <0> 0.4988 11 O2 4.2337 -0.9760 -1.0962 O.co2 1 <0> -0.6164 12 O3 1.2084 -2.0641 -0.0201 O.3 1 <0> -0.4766 13 H1 -1.6242 -0.9399 -1.0146 H 1 <0> 0.0770 14 H2 -1.1610 -1.7172 0.5182 H 1 <0> 0.0819 15 H3 -2.0568 -0.1792 0.5354 H 1 <0> 0.0774 16 H4 1.0221 3.1094 0.0090 H 1 <0> 0.1664 17 H5 4.5360 1.7436 -0.0327 H 1 <0> 0.1123 18 H6 1.2009 -2.4529 -0.9055 H 1 <0> 0.3875 19 O4 4.3137 -1.0200 1.1214 O.co2 1 <0> -0.7286 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 2 16 8 17 1 17 10 11 2 18 10 19 1 19 12 18 1 @MOLECULE ZINC00895970 14 13 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxybutanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1433 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1393 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0611 4 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0968 5 C4 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4366 6 O1 0.4923 1.6941 3.2786 O.co2 1 <0> -0.6343 7 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5618 8 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0548 9 H3 -0.2425 1.2411 -2.1283 H 1 <0> 0.0454 10 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0497 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0761 12 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0561 13 H7 0.2576 3.3450 1.3680 H 1 <0> 0.3694 14 O3 -0.1192 -0.3456 2.6877 O.co2 1 <0> -0.7674 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 2 12 5 14 1 13 7 13 1 @MOLECULE ZINC01532132 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0327 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3491 3 C2 0.6181 -0.6108 1.0287 C.2 1 <0> 0.4450 4 O2 1.1242 0.0494 1.9050 O.2 1 <0> -0.4877 5 C3 0.6786 -2.1154 1.0883 C.3 1 <0> 0.1651 6 H1 1.1992 -2.4933 0.2084 H 1 <0> 0.1359 7 C4 -0.7422 -2.6820 1.1228 C.3 1 <0> -0.0850 8 C5 -0.6847 -4.1865 1.0586 C.ar 1 <0> -0.0918 9 C6 -0.7013 -4.8271 -0.1663 C.ar 1 <0> -0.1104 10 C7 -0.6486 -6.2072 -0.2252 C.ar 1 <0> -0.1155 11 C8 -0.5789 -6.9467 0.9407 C.ar 1 <0> -0.1162 12 C9 -0.5614 -6.3060 2.1655 C.ar 1 <0> -0.1161 13 C10 -0.6097 -4.9258 2.2243 C.ar 1 <0> -0.1152 14 N1 1.3982 -2.5277 2.2960 N.am 1 <0> -0.6881 15 C11 2.7438 -2.6029 2.2860 C.2 1 <0> 0.5153 16 O3 3.3590 -2.3293 1.2772 O.2 1 <0> -0.5298 17 C12 3.4841 -3.0271 3.5283 C.3 1 <0> 0.0414 18 H2 2.9415 -3.8371 4.0158 H 1 <0> 0.1625 19 C13 3.5957 -1.8391 4.4860 C.3 1 <0> -0.2093 20 C14 4.2261 -2.2926 5.7775 C.2 1 <0> 0.4893 21 O4 4.5555 -3.4580 5.9189 O.co2 1 <0> -0.6987 22 O5 4.4066 -1.4942 6.6811 O.co2 1 <0> -0.6475 23 N2 4.8296 -3.4894 3.1627 N.4 1 <0> -0.6107 24 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0627 25 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1071 26 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0639 27 H6 -1.2329 -2.3763 2.0469 H 1 <0> 0.0910 28 H7 -1.3052 -2.3031 0.2699 H 1 <0> 0.1113 29 H8 -0.7558 -4.2494 -1.0771 H 1 <0> 0.1259 30 H9 -0.6623 -6.7077 -1.1821 H 1 <0> 0.1248 31 H10 -0.5384 -8.0249 0.8946 H 1 <0> 0.1238 32 H11 -0.5072 -6.8837 3.0763 H 1 <0> 0.1255 33 H12 -0.5923 -4.4251 3.1810 H 1 <0> 0.1209 34 H13 0.9062 -2.7466 3.1028 H 1 <0> 0.4164 35 H14 4.2135 -1.0638 4.0328 H 1 <0> 0.0929 36 H15 2.6016 -1.4401 4.6874 H 1 <0> 0.1122 37 H16 5.3318 -2.7396 2.7114 H 1 <0> 0.4294 38 H17 5.3252 -3.7734 3.9944 H 1 <0> 0.4511 39 H18 4.7560 -4.2729 2.5311 H 1 <0> 0.4252 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 7 27 1 13 7 28 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 29 1 18 10 11 ar 19 10 30 1 20 11 12 ar 21 11 31 1 22 12 13 ar 23 12 32 1 24 13 33 1 25 14 15 am 26 14 34 1 27 15 16 2 28 15 17 1 29 17 18 1 30 17 19 1 31 17 23 1 32 19 20 1 33 19 35 1 34 19 36 1 35 20 21 2 36 20 22 1 37 23 37 1 38 23 38 1 39 23 39 1 @MOLECULE ZINC01532131 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0327 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3471 3 C2 0.6181 -0.6108 1.0287 C.2 1 <0> 0.4506 4 O2 1.1242 0.0494 1.9050 O.2 1 <0> -0.4968 5 C3 0.6786 -2.1154 1.0883 C.3 1 <0> 0.1634 6 H1 -0.3336 -2.5190 1.1129 H 1 <0> 0.1367 7 C4 1.4093 -2.6458 -0.1468 C.3 1 <0> -0.0832 8 C5 1.3628 -4.1521 -0.1497 C.ar 1 <0> -0.0955 9 C6 2.3623 -4.8757 0.4735 C.ar 1 <0> -0.1144 10 C7 2.3197 -6.2573 0.4708 C.ar 1 <0> -0.1124 11 C8 1.2773 -6.9155 -0.1547 C.ar 1 <0> -0.1136 12 C9 0.2774 -6.1919 -0.7772 C.ar 1 <0> -0.1154 13 C10 0.3178 -4.8101 -0.7708 C.ar 1 <0> -0.1114 14 N1 1.3982 -2.5277 2.2960 N.am 1 <0> -0.6878 15 C11 0.7413 -2.6366 3.4678 C.2 1 <0> 0.5160 16 O3 -0.4456 -2.3932 3.5224 O.2 1 <0> -0.5298 17 C12 1.4815 -3.0607 4.7100 C.3 1 <0> 0.0405 18 H2 2.4621 -2.5852 4.7288 H 1 <0> 0.1627 19 C13 1.6519 -4.5812 4.7081 C.3 1 <0> -0.2101 20 C14 2.4972 -4.9935 5.8856 C.2 1 <0> 0.4890 21 O4 2.9237 -4.1494 6.6551 O.co2 1 <0> -0.6974 22 O5 2.7544 -6.1711 6.0688 O.co2 1 <0> -0.6479 23 N2 0.7178 -2.6551 5.8976 N.4 1 <0> -0.6106 24 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0636 25 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1077 26 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0622 27 H6 0.9254 -2.2656 -1.0464 H 1 <0> 0.1106 28 H7 2.4475 -2.3144 -0.1250 H 1 <0> 0.0900 29 H8 3.1767 -4.3615 0.9622 H 1 <0> 0.1194 30 H9 3.1009 -6.8227 0.9572 H 1 <0> 0.1271 31 H10 1.2444 -7.9950 -0.1574 H 1 <0> 0.1246 32 H11 -0.5368 -6.7061 -1.2662 H 1 <0> 0.1246 33 H12 -0.4654 -4.2448 -1.2539 H 1 <0> 0.1248 34 H13 2.3475 -2.7224 2.2523 H 1 <0> 0.4165 35 H14 0.6736 -5.0565 4.7789 H 1 <0> 0.0928 36 H15 2.1402 -4.8909 3.7841 H 1 <0> 0.1112 37 H16 -0.1899 -3.0953 5.8802 H 1 <0> 0.4289 38 H17 1.2134 -2.9391 6.7293 H 1 <0> 0.4510 39 H18 0.6055 -1.6524 5.8989 H 1 <0> 0.4265 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 7 27 1 13 7 28 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 29 1 18 10 11 ar 19 10 30 1 20 11 12 ar 21 11 31 1 22 12 13 ar 23 12 32 1 24 13 33 1 25 14 15 am 26 14 34 1 27 15 16 2 28 15 17 1 29 17 18 1 30 17 19 1 31 17 23 1 32 19 20 1 33 19 35 1 34 19 36 1 35 20 21 2 36 20 22 1 37 23 37 1 38 23 38 1 39 23 39 1 @MOLECULE ZINC01532130 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0328 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3471 3 C2 0.6181 -0.6108 1.0287 C.2 1 <0> 0.4506 4 O2 1.1242 0.0494 1.9050 O.2 1 <0> -0.4968 5 C3 0.6786 -2.1154 1.0883 C.3 1 <0> 0.1633 6 H1 1.1992 -2.4933 0.2084 H 1 <0> 0.1367 7 C4 -0.7422 -2.6820 1.1228 C.3 1 <0> -0.0832 8 C5 -0.6847 -4.1865 1.0586 C.ar 1 <0> -0.0955 9 C6 -0.7013 -4.8271 -0.1663 C.ar 1 <0> -0.1114 10 C7 -0.6486 -6.2072 -0.2252 C.ar 1 <0> -0.1154 11 C8 -0.5789 -6.9467 0.9407 C.ar 1 <0> -0.1136 12 C9 -0.5614 -6.3060 2.1655 C.ar 1 <0> -0.1123 13 C10 -0.6097 -4.9258 2.2243 C.ar 1 <0> -0.1144 14 N1 1.3982 -2.5277 2.2960 N.am 1 <0> -0.6877 15 C11 2.7438 -2.6029 2.2860 C.2 1 <0> 0.5159 16 O3 3.3590 -2.3293 1.2772 O.2 1 <0> -0.5298 17 C12 3.4841 -3.0271 3.5283 C.3 1 <0> 0.0405 18 H2 3.0149 -2.5760 4.4026 H 1 <0> 0.1627 19 C13 3.4379 -4.5512 3.6541 C.3 1 <0> -0.2101 20 C14 4.0705 -4.9670 4.9572 C.2 1 <0> 0.4890 21 O4 4.5168 -4.1226 5.7150 O.co2 1 <0> -0.6973 22 O5 4.1359 -6.1479 5.2536 O.co2 1 <0> -0.6480 23 N2 4.8822 -2.5851 3.4401 N.4 1 <0> -0.6106 24 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0622 25 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1077 26 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0636 27 H6 -1.2329 -2.3763 2.0469 H 1 <0> 0.0900 28 H7 -1.3052 -2.3031 0.2699 H 1 <0> 0.1106 29 H8 -0.7558 -4.2494 -1.0771 H 1 <0> 0.1248 30 H9 -0.6623 -6.7077 -1.1821 H 1 <0> 0.1246 31 H10 -0.5384 -8.0249 0.8946 H 1 <0> 0.1246 32 H11 -0.5072 -6.8837 3.0763 H 1 <0> 0.1271 33 H12 -0.5923 -4.4251 3.1810 H 1 <0> 0.1195 34 H13 0.9062 -2.7466 3.1028 H 1 <0> 0.4165 35 H14 2.4011 -4.8865 3.6302 H 1 <0> 0.1112 36 H15 3.9844 -5.0009 2.8251 H 1 <0> 0.0928 37 H16 5.3165 -3.0027 2.6307 H 1 <0> 0.4289 38 H17 4.9127 -1.5800 3.3571 H 1 <0> 0.4265 39 H18 5.3778 -2.8691 4.2718 H 1 <0> 0.4510 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 7 27 1 13 7 28 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 29 1 18 10 11 ar 19 10 30 1 20 11 12 ar 21 11 31 1 22 12 13 ar 23 12 32 1 24 13 33 1 25 14 15 am 26 14 34 1 27 15 16 2 28 15 17 1 29 17 18 1 30 17 19 1 31 17 23 1 32 19 20 1 33 19 35 1 34 19 36 1 35 20 21 2 36 20 22 1 37 23 37 1 38 23 38 1 39 23 39 1 @MOLECULE ZINC01532129 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0327 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3491 3 C2 0.6181 -0.6108 1.0287 C.2 1 <0> 0.4450 4 O2 1.1242 0.0494 1.9050 O.2 1 <0> -0.4878 5 C3 0.6786 -2.1154 1.0883 C.3 1 <0> 0.1651 6 H1 -0.3336 -2.5190 1.1129 H 1 <0> 0.1359 7 C4 1.4093 -2.6458 -0.1468 C.3 1 <0> -0.0850 8 C5 1.3628 -4.1521 -0.1497 C.ar 1 <0> -0.0918 9 C6 2.3623 -4.8757 0.4735 C.ar 1 <0> -0.1152 10 C7 2.3197 -6.2573 0.4708 C.ar 1 <0> -0.1162 11 C8 1.2773 -6.9155 -0.1547 C.ar 1 <0> -0.1162 12 C9 0.2774 -6.1919 -0.7772 C.ar 1 <0> -0.1155 13 C10 0.3178 -4.8101 -0.7708 C.ar 1 <0> -0.1104 14 N1 1.3982 -2.5277 2.2960 N.am 1 <0> -0.6881 15 C11 0.7413 -2.6366 3.4678 C.2 1 <0> 0.5153 16 O3 -0.4456 -2.3932 3.5224 O.2 1 <0> -0.5298 17 C12 1.4815 -3.0607 4.7100 C.3 1 <0> 0.0414 18 H2 2.1905 -3.8497 4.4590 H 1 <0> 0.1625 19 C13 2.2362 -1.8620 5.2883 C.3 1 <0> -0.2093 20 C14 3.0733 -2.3120 6.4578 C.2 1 <0> 0.4893 21 O4 3.0669 -3.4830 6.7973 O.co2 1 <0> -0.6986 22 O5 3.7570 -1.5051 7.0645 O.co2 1 <0> -0.6476 23 N2 0.5230 -3.5618 5.7041 N.4 1 <0> -0.6108 24 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0639 25 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1071 26 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0627 27 H6 0.9254 -2.2656 -1.0464 H 1 <0> 0.1113 28 H7 2.4475 -2.3144 -0.1250 H 1 <0> 0.0911 29 H8 3.1767 -4.3615 0.9622 H 1 <0> 0.1209 30 H9 3.1009 -6.8227 0.9572 H 1 <0> 0.1255 31 H10 1.2444 -7.9950 -0.1574 H 1 <0> 0.1238 32 H11 -0.5368 -6.7061 -1.2662 H 1 <0> 0.1249 33 H12 -0.4654 -4.2448 -1.2539 H 1 <0> 0.1259 34 H13 2.3475 -2.7224 2.2523 H 1 <0> 0.4164 35 H14 2.8827 -1.4354 4.5215 H 1 <0> 0.1122 36 H15 1.5217 -1.1091 5.6212 H 1 <0> 0.0929 37 H16 -0.1333 -2.8315 5.9365 H 1 <0> 0.4294 38 H17 0.0253 -4.3524 5.3227 H 1 <0> 0.4252 39 H18 1.0186 -3.8458 6.5358 H 1 <0> 0.4511 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 7 27 1 13 7 28 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 29 1 18 10 11 ar 19 10 30 1 20 11 12 ar 21 11 31 1 22 12 13 ar 23 12 32 1 24 13 33 1 25 14 15 am 26 14 34 1 27 15 16 2 28 15 17 1 29 17 18 1 30 17 19 1 31 17 23 1 32 19 20 1 33 19 35 1 34 19 36 1 35 20 21 2 36 20 22 1 37 23 37 1 38 23 38 1 39 23 39 1 @MOLECULE ZINC04655188 66 66 0 0 0 SMALL USER_CHARGES bis(6-methylheptyl) benzene-1,2-dicarboxylate @ATOM 1 C1 -2.0394 1.0008 6.3475 C.3 1 <0> -0.1502 2 C2 -0.6392 1.6117 6.2631 C.3 1 <0> -0.0984 3 C3 0.1685 1.2084 7.4983 C.3 1 <0> -0.1493 4 C4 0.0649 1.1011 5.0043 C.3 1 <0> -0.1163 5 C5 -0.6739 1.6096 3.7648 C.3 1 <0> -0.1196 6 C6 0.0301 1.0990 2.5061 C.3 1 <0> -0.1181 7 C7 -0.7087 1.6076 1.2666 C.3 1 <0> -0.1188 8 C8 -0.0046 1.0970 0.0079 C.3 1 <0> 0.0684 9 O1 -0.7059 1.5796 -1.1684 O.3 1 <0> -0.3515 10 C9 -0.2104 1.2169 -2.3674 C.2 1 <0> 0.4996 11 O2 0.7801 0.5168 -2.4287 O.2 1 <0> -0.4796 12 C10 -0.8725 1.6712 -3.6089 C.ar 1 <0> -0.0815 13 C11 -2.0780 2.3651 -3.5463 C.ar 1 <0> -0.0640 14 C12 -2.6908 2.7920 -4.7094 C.ar 1 <0> -0.1065 15 C13 -2.1191 2.5251 -5.9409 C.ar 1 <0> -0.0870 16 C14 -0.9254 1.8330 -6.0229 C.ar 1 <0> -0.0844 17 C15 -0.2908 1.3997 -4.8618 C.ar 1 <0> -0.0504 18 C16 0.9858 0.6586 -4.9442 C.2 1 <0> 0.5087 19 O3 1.9593 1.0566 -4.3367 O.2 1 <0> -0.4684 20 O4 1.0693 -0.4580 -5.6930 O.3 1 <0> -0.3522 21 C17 2.3538 -1.1341 -5.7275 C.3 1 <0> 0.0683 22 C18 2.2551 -2.3713 -6.6221 C.3 1 <0> -0.1187 23 C19 3.6086 -3.0837 -6.6585 C.3 1 <0> -0.1178 24 C20 3.5099 -4.3209 -7.5531 C.3 1 <0> -0.1197 25 C21 4.8635 -5.0333 -7.5895 C.3 1 <0> -0.1162 26 C22 4.7647 -6.2706 -8.4841 C.3 1 <0> -0.0985 27 C23 4.4968 -5.8368 -9.9267 C.3 1 <0> -0.1501 28 C24 6.0793 -7.0510 -8.4221 C.3 1 <0> -0.1492 29 H1 -2.5410 1.3646 7.2443 H 1 <0> 0.0528 30 H2 -2.6148 1.2881 5.4675 H 1 <0> 0.0566 31 H3 -1.9599 -0.0854 6.3910 H 1 <0> 0.0536 32 H4 -0.7186 2.6979 6.2196 H 1 <0> 0.0688 33 H5 1.1661 1.6436 7.4382 H 1 <0> 0.0537 34 H6 -0.3331 1.5722 8.3951 H 1 <0> 0.0541 35 H7 0.2480 0.1222 7.5418 H 1 <0> 0.0539 36 H8 0.0656 0.0111 5.0052 H 1 <0> 0.0622 37 H9 1.0923 1.4650 4.9897 H 1 <0> 0.0619 38 H10 -0.6746 2.6996 3.7639 H 1 <0> 0.0634 39 H11 -1.7013 1.2457 3.7794 H 1 <0> 0.0665 40 H12 0.0308 0.0090 2.5070 H 1 <0> 0.0659 41 H13 1.0575 1.4630 2.4915 H 1 <0> 0.0661 42 H14 -0.7094 2.6976 1.2657 H 1 <0> 0.0755 43 H15 -1.7361 1.2436 1.2812 H 1 <0> 0.0751 44 H16 -0.0040 0.0070 0.0087 H 1 <0> 0.0715 45 H17 1.0227 1.4609 -0.0068 H 1 <0> 0.0728 46 H18 -2.5322 2.5734 -2.5888 H 1 <0> 0.1489 47 H19 -3.6239 3.3332 -4.6569 H 1 <0> 0.1417 48 H20 -2.6088 2.8594 -6.8436 H 1 <0> 0.1421 49 H21 -0.4852 1.6280 -6.9876 H 1 <0> 0.1439 50 H22 3.1100 -0.4573 -6.1254 H 1 <0> 0.0704 51 H23 2.6323 -1.4369 -4.7181 H 1 <0> 0.0729 52 H24 1.4989 -3.0480 -6.2242 H 1 <0> 0.0744 53 H25 1.9767 -2.0685 -7.6315 H 1 <0> 0.0743 54 H26 4.3648 -2.4070 -7.0564 H 1 <0> 0.0659 55 H27 3.8871 -3.3865 -5.6491 H 1 <0> 0.0659 56 H28 2.7537 -4.9976 -7.1552 H 1 <0> 0.0631 57 H29 3.2315 -4.0181 -8.5625 H 1 <0> 0.0664 58 H30 5.6197 -4.3566 -7.9874 H 1 <0> 0.0623 59 H31 5.1419 -5.3361 -6.5801 H 1 <0> 0.0618 60 H32 3.9488 -6.9050 -8.1380 H 1 <0> 0.0687 61 H33 4.4265 -6.7182 -10.5640 H 1 <0> 0.0527 62 H34 3.5603 -5.2808 -9.9709 H 1 <0> 0.0566 63 H35 5.3127 -5.2023 -10.2728 H 1 <0> 0.0536 64 H36 6.2702 -7.3601 -7.3944 H 1 <0> 0.0536 65 H37 6.0089 -7.9324 -9.0594 H 1 <0> 0.0539 66 H38 6.8952 -6.4165 -8.7682 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 32 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 10 11 2 28 10 12 1 29 12 17 ar 30 12 13 ar 31 13 14 ar 32 13 46 1 33 14 15 ar 34 14 47 1 35 15 16 ar 36 15 48 1 37 16 17 ar 38 16 49 1 39 17 18 1 40 18 19 2 41 18 20 1 42 20 21 1 43 21 22 1 44 21 50 1 45 21 51 1 46 22 23 1 47 22 52 1 48 22 53 1 49 23 24 1 50 23 54 1 51 23 55 1 52 24 25 1 53 24 56 1 54 24 57 1 55 25 26 1 56 25 58 1 57 25 59 1 58 26 27 1 59 26 28 1 60 26 60 1 61 27 61 1 62 27 62 1 63 27 63 1 64 28 64 1 65 28 65 1 66 28 66 1 @MOLECULE ZINC06020022 15 14 0 0 0 SMALL USER_CHARGES 2-methyl-3-oxo-butanoic acid @ATOM 1 C1 -1.4284 2.8250 -1.2251 C.3 1 <0> -0.1140 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1838 3 H1 -1.3864 2.5094 0.8388 H 1 <0> 0.0849 4 C3 -2.4615 0.9450 0.0189 C.2 1 <0> 0.3477 5 O1 -2.2916 -0.1632 -0.4300 O.2 1 <0> -0.4240 6 C4 -3.8057 1.3331 0.5789 C.3 1 <0> -0.1920 7 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4651 8 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6126 9 H2 -1.3664 2.2040 -2.1188 H 1 <0> 0.0502 10 H3 -2.3797 3.3571 -1.2177 H 1 <0> 0.0463 11 H4 -0.6096 3.5445 -1.2251 H 1 <0> 0.0710 12 H5 -3.7708 2.2778 0.9051 H 1 <0> 0.0674 13 H6 -4.5629 1.2455 -0.2002 H 1 <0> 0.0813 14 H7 -4.0588 0.6717 1.4075 H 1 <0> 0.0819 15 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7695 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 6 12 1 11 6 13 1 12 6 14 1 13 7 8 2 14 7 15 1 @MOLECULE ZINC01532112 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5368 1.4472 0.0883 C.3 1 <0> -0.1377 2 C2 -0.2460 -0.0306 0.0393 C.ar 1 <0> 0.0272 3 C3 -0.3468 -0.7157 -1.1573 C.ar 1 <0> -0.1134 4 C4 -0.0801 -2.0711 -1.2022 C.ar 1 <0> -0.0071 5 C5 0.2881 -2.7418 -0.0506 C.ar 1 <0> -0.0545 6 C6 0.3898 -2.0567 1.1455 C.ar 1 <0> 0.0065 7 C7 0.1271 -0.7000 1.1896 C.ar 1 <0> -0.0492 8 N1 0.2410 0.0346 2.4695 N.pl3 1 <0> 0.0276 9 O1 0.6744 1.1632 2.4822 O.2 1 <0> -0.1280 10 O2 -0.0993 -0.4939 3.5022 O.3 1 <0> -0.1357 11 N2 0.5729 -4.1935 -0.0986 N.pl3 1 <0> 0.0316 12 O3 0.4835 -4.7928 -1.1447 O.2 1 <0> -0.1366 13 O4 0.8948 -4.7800 0.9085 O.3 1 <0> -0.1415 14 H1 0.3955 2.0043 -0.0038 H 1 <0> 0.1097 15 H2 -1.2021 1.7140 -0.7328 H 1 <0> 0.0921 16 H3 -1.0143 1.6923 1.0371 H 1 <0> 0.0843 17 H4 -0.6344 -0.1919 -2.0569 H 1 <0> 0.1732 18 H5 -0.1595 -2.6065 -2.1369 H 1 <0> 0.1741 19 H6 0.6771 -2.5807 2.0451 H 1 <0> 0.1776 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 18 1 11 5 6 ar 12 5 11 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 9 2 17 8 10 1 18 11 12 2 19 11 13 1 @MOLECULE ZINC00895911 19 19 0 0 0 SMALL USER_CHARGES (E)-3-(2-hydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 -3.6276 -1.1136 0.0137 C.ar 1 <0> -0.1268 2 C2 -4.8369 -0.4368 0.0236 C.ar 1 <0> -0.1184 3 C3 -4.8659 0.9441 0.0308 C.ar 1 <0> -0.1460 4 C4 -3.6818 1.6645 0.0344 C.ar 1 <0> 0.1061 5 C5 -2.4538 0.9837 0.0190 C.ar 1 <0> -0.0614 6 C6 -2.4401 -0.4157 0.0114 C.ar 1 <0> -0.1048 7 C7 -1.1917 1.7354 0.0171 C.2 1 <0> -0.1119 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1411 9 C9 1.2053 1.8013 0.0002 C.2 1 <0> 0.4690 10 O1 1.1888 3.0176 0.0069 O.co2 1 <0> -0.6357 11 O2 -3.7091 3.0210 0.0472 O.3 1 <0> -0.4926 12 H1 -3.6163 -2.1935 0.0081 H 1 <0> 0.1229 13 H2 -5.7628 -0.9928 0.0253 H 1 <0> 0.1217 14 H3 -5.8129 1.4633 0.0381 H 1 <0> 0.1251 15 H4 -1.5001 -0.9475 0.0033 H 1 <0> 0.1320 16 H5 -1.2064 2.8153 0.0231 H 1 <0> 0.1325 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1063 18 H7 -3.7235 3.4224 -0.8324 H 1 <0> 0.3885 19 O3 2.3829 1.1426 -0.0146 O.co2 1 <0> -0.7652 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 19 1 19 11 18 1 @MOLECULE ZINC04215173 55 58 0 0 0 SMALL USER_CHARGES 17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 3.8523 3.1772 -0.2860 C.3 1 <0> -0.1583 2 C2 4.4250 1.8856 -0.8730 C.3 1 <0> -0.0803 3 H1 4.5004 1.9842 -1.9559 H 1 <0> 0.0721 4 C3 5.8189 1.6343 -0.2866 C.3 1 <0> -0.0920 5 C4 6.3021 0.2898 -0.8039 C.2 1 <0> -0.0202 6 C5 7.4736 0.2286 -1.4312 C.2 1 <0> -0.2417 7 C6 7.9101 -1.0507 -2.0077 C.2 1 <0> 0.3872 8 O1 9.0819 -1.3035 -2.1954 O.2 1 <0> -0.4571 9 C7 6.8108 -2.0367 -2.3551 C.3 1 <0> -0.1579 10 C8 5.9334 -2.2055 -1.1150 C.3 1 <0> -0.1109 11 C9 5.3994 -0.8883 -0.6078 C.3 1 <0> -0.0311 12 C10 4.0197 -0.5717 -1.1875 C.3 1 <0> -0.0635 13 H2 4.1225 -0.4137 -2.2611 H 1 <0> 0.0709 14 C11 3.4979 0.7186 -0.5328 C.3 1 <0> -0.0741 15 H3 3.4427 0.5850 0.5476 H 1 <0> 0.0903 16 C12 2.1092 0.9792 -1.0864 C.3 1 <0> -0.0808 17 H4 2.1384 1.0289 -2.1748 H 1 <0> 0.0757 18 C13 1.3747 2.1902 -0.5007 C.3 1 <0> -0.1189 19 C14 -0.1176 1.8578 -0.7743 C.3 1 <0> -0.1545 20 C15 -0.2050 0.3169 -0.9061 C.3 1 <0> 0.1367 21 C16 1.2040 -0.1928 -0.6207 C.3 1 <0> -0.0477 22 C17 1.6433 -1.4287 -1.3821 C.3 1 <0> -0.1024 23 C18 3.0804 -1.7479 -0.9400 C.3 1 <0> -0.1240 24 C19 1.3792 -0.4176 0.8826 C.3 1 <0> -0.1371 25 C20 -0.6320 -0.0707 -2.3233 C.3 1 <0> -0.1746 26 O2 -1.1257 -0.2105 0.0511 O.3 1 <0> -0.5543 27 C21 5.2121 -1.0534 0.9017 C.3 1 <0> -0.1565 28 H5 3.3895 2.9644 0.6777 H 1 <0> 0.0601 29 H6 4.6549 3.9024 -0.1513 H 1 <0> 0.0526 30 H7 3.1044 3.5851 -0.9660 H 1 <0> 0.0677 31 H8 5.7635 1.6131 0.8018 H 1 <0> 0.0833 32 H9 6.5026 2.4206 -0.6064 H 1 <0> 0.0776 33 H10 8.0954 1.1075 -1.5160 H 1 <0> 0.1353 34 H11 6.2740 -1.6814 -3.1204 H 1 <0> 0.0890 35 H12 7.2483 -2.9959 -2.6321 H 1 <0> 0.0906 36 H13 6.5220 -2.6752 -0.3269 H 1 <0> 0.0721 37 H14 5.0940 -2.8556 -1.3618 H 1 <0> 0.0891 38 H15 1.6668 3.1049 -1.0164 H 1 <0> 0.0765 39 H16 1.5611 2.2735 0.5700 H 1 <0> 0.0725 40 H17 -0.4426 2.3315 -1.7007 H 1 <0> 0.0675 41 H18 -0.7351 2.1978 0.0570 H 1 <0> 0.0707 42 H19 0.9867 -2.2651 -1.1426 H 1 <0> 0.0668 43 H20 1.6197 -1.2321 -2.4540 H 1 <0> 0.0649 44 H21 3.4399 -2.6134 -1.4966 H 1 <0> 0.0674 45 H22 3.0798 -1.9848 0.1240 H 1 <0> 0.0755 46 H23 0.6703 -1.1727 1.2221 H 1 <0> 0.0617 47 H24 2.3954 -0.7569 1.0831 H 1 <0> 0.0605 48 H25 1.1968 0.5168 1.4133 H 1 <0> 0.0535 49 H26 0.0846 0.3291 -3.0408 H 1 <0> 0.0659 50 H27 -0.6643 -1.1568 -2.4088 H 1 <0> 0.0649 51 H28 -1.6205 0.3396 -2.5299 H 1 <0> 0.0554 52 H29 -2.0314 0.1111 -0.0557 H 1 <0> 0.3728 53 H30 4.5135 -1.8677 1.0942 H 1 <0> 0.0684 54 H31 6.1724 -1.2815 1.3642 H 1 <0> 0.0563 55 H32 4.8169 -0.1286 1.3220 H 1 <0> 0.0665 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 14 1 7 2 4 1 8 4 5 1 9 4 31 1 10 4 32 1 11 5 11 1 12 5 6 2 13 6 7 1 14 6 33 1 15 7 8 2 16 7 9 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 11 1 21 10 36 1 22 10 37 1 23 11 12 1 24 11 27 1 25 12 13 1 26 12 23 1 27 12 14 1 28 14 15 1 29 14 16 1 30 16 17 1 31 16 21 1 32 16 18 1 33 18 19 1 34 18 38 1 35 18 39 1 36 19 20 1 37 19 40 1 38 19 41 1 39 20 21 1 40 20 25 1 41 20 26 1 42 21 22 1 43 21 24 1 44 22 23 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 @MOLECULE ZINC03871977 44 46 0 0 0 SMALL USER_CHARGES 4-(carbamoyloxymethyl)-8-[2-(2-furyl)-2-methoxyimino-acetyl]amino-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 6.9273 7.8003 1.7086 C.3 1 <0> 0.0321 2 O1 6.0044 6.8143 1.2416 O.3 1 <0> -0.1785 3 N1 5.6022 6.9934 -0.1042 N.2 1 <0> -0.2659 4 C2 4.7611 6.1589 -0.6502 C.2 1 <0> 0.1820 5 C3 4.4301 6.2770 -2.0810 C.2 1 <0> 0.0038 6 C4 4.9243 7.2104 -2.9422 C.2 1 <0> -0.1291 7 C5 4.3453 6.9496 -4.1977 C.2 1 <0> -0.2185 8 C6 3.5275 5.8877 -4.0438 C.2 1 <0> 0.0028 9 O2 3.5814 5.4845 -2.7648 O.3 1 <0> -0.1734 10 C7 4.1385 5.0918 0.1690 C.2 1 <0> 0.5383 11 O3 4.3302 5.0566 1.3683 O.2 1 <0> -0.4875 12 N2 3.3596 4.1606 -0.4165 N.am 1 <0> -0.6914 13 C8 2.6506 3.1767 0.4053 C.3 1 <0> 0.1336 14 H1 3.0858 3.0443 1.3959 H 1 <0> 0.1679 15 C9 2.3192 1.8808 -0.3130 C.3 1 <0> 0.1180 16 H2 2.5214 1.8917 -1.3840 H 1 <0> 0.1295 17 N3 0.8853 2.0482 0.0556 N.am 1 <0> -0.5446 18 C10 1.1249 3.3107 0.3878 C.2 1 <0> 0.5177 19 O4 0.3881 4.2511 0.5972 O.2 1 <0> -0.4460 20 C11 -0.1072 1.0607 0.0719 C.2 1 <0> 0.1183 21 C12 0.2217 -0.2229 0.0770 C.2 1 <0> -0.1669 22 C13 1.5881 -0.8250 0.0169 C.3 1 <0> -0.0172 23 S1 2.8750 0.3572 0.5241 S.3 1 <0> -0.2389 24 C14 -0.9255 -1.1973 0.1522 C.3 1 <0> 0.1598 25 O5 -0.4062 -2.5483 0.2687 O.3 1 <0> -0.3946 26 C15 -1.3031 -3.5521 0.2433 C.2 1 <0> 0.6487 27 O6 -2.4923 -3.3039 0.2193 O.2 1 <0> -0.5623 28 N4 -0.8818 -4.8323 0.2444 N.am 1 <0> -0.8368 29 C16 -1.5284 1.4518 0.0772 C.2 1 <0> 0.4840 30 O7 -1.8358 2.6230 0.1782 O.co2 1 <0> -0.5915 31 H3 7.8291 7.7725 1.0969 H 1 <0> 0.0537 32 H4 6.4707 8.7876 1.6380 H 1 <0> 0.0546 33 H5 7.1860 7.5930 2.7469 H 1 <0> 0.1060 34 H6 5.6265 7.9965 -2.7071 H 1 <0> 0.1607 35 H7 4.5192 7.4987 -5.1113 H 1 <0> 0.1590 36 H8 2.9282 5.4369 -4.8210 H 1 <0> 0.2155 37 H9 3.2685 4.1419 -1.3820 H 1 <0> 0.4117 38 H10 1.6230 -1.6919 0.6768 H 1 <0> 0.1291 39 H11 1.7878 -1.1502 -1.0041 H 1 <0> 0.0971 40 H12 -1.5404 -0.9681 1.0225 H 1 <0> 0.1037 41 H13 -1.5301 -1.1171 -0.7512 H 1 <0> 0.1079 42 H14 0.0630 -5.0319 0.3367 H 1 <0> 0.4028 43 H15 -1.5233 -5.5541 0.1528 H 1 <0> 0.4200 44 O8 -2.4868 0.5104 -0.0299 O.co2 1 <0> -0.7155 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 10 1 9 5 9 1 10 5 6 2 11 6 7 1 12 6 34 1 13 7 8 2 14 7 35 1 15 8 9 1 16 8 36 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 37 1 21 13 14 1 22 13 18 1 23 13 15 1 24 15 16 1 25 15 23 1 26 15 17 1 27 17 18 am 28 17 20 1 29 18 19 2 30 20 21 2 31 20 29 1 32 21 22 1 33 21 24 1 34 22 23 1 35 22 38 1 36 22 39 1 37 24 25 1 38 24 40 1 39 24 41 1 40 25 26 1 41 26 27 2 42 26 28 am 43 28 42 1 44 28 43 1 45 29 30 2 46 29 44 1 @MOLECULE ZINC00895905 21 22 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxy-3-methyl-indolin-2-one @ATOM 1 C1 -1.2208 3.8531 1.2909 C.3 1 <0> -0.1635 2 C2 -0.7198 3.1549 0.0250 C.3 1 <0> 0.1475 3 C3 0.7907 3.1045 0.0107 C.ar 1 <0> -0.1348 4 C4 1.7602 4.0819 0.0066 C.ar 1 <0> -0.0452 5 C5 3.0979 3.7272 -0.0077 C.ar 1 <0> -0.1413 6 C6 3.4552 2.3911 -0.0178 C.ar 1 <0> -0.0758 7 C7 2.4857 1.4099 -0.0137 C.ar 1 <0> -0.1400 8 C8 1.1367 1.7593 0.0007 C.ar 1 <0> 0.1497 9 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6575 10 C9 -1.1367 1.6996 0.0162 C.2 1 <0> 0.5093 11 O1 -2.2731 1.2756 0.0192 O.2 1 <0> -0.4897 12 O2 -1.2095 3.8217 -1.1402 O.3 1 <0> -0.5280 13 H1 -0.8323 4.8710 1.3224 H 1 <0> 0.0835 14 H2 -2.3105 3.8801 1.2838 H 1 <0> 0.0761 15 H3 -0.8766 3.3055 2.1683 H 1 <0> 0.0735 16 H4 1.4773 5.1242 0.0148 H 1 <0> 0.1321 17 H5 3.8607 4.4917 -0.0106 H 1 <0> 0.1340 18 H6 4.4991 2.1146 -0.0286 H 1 <0> 0.1350 19 H7 2.7728 0.3687 -0.0213 H 1 <0> 0.1303 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4157 21 H9 -2.1737 3.8825 -1.1825 H 1 <0> 0.3892 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 10 1 6 2 3 1 7 2 12 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 16 1 12 5 6 ar 13 5 17 1 14 6 7 ar 15 6 18 1 16 7 8 ar 17 7 19 1 18 8 9 1 19 9 10 am 20 9 20 1 21 10 11 2 22 12 21 1 @MOLECULE ZINC00895103 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.2040 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0954 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0946 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0451 5 H2 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1422 6 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4940 7 O1 -1.4274 -2.5632 1.2278 O.co2 1 <0> -0.6551 8 O2 -1.3838 -2.7245 -0.8773 O.co2 1 <0> -0.6434 9 N1 -2.1568 0.0360 1.1574 N.4 1 <0> -0.6117 10 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5536 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0812 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0793 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0567 14 H6 -3.1034 -0.3132 1.1646 H 1 <0> 0.4297 15 H7 -1.6939 -0.2293 2.0138 H 1 <0> 0.4393 16 H8 1.6114 -0.1800 1.2187 H 1 <0> 0.3893 17 H9 -2.1700 1.0420 1.0800 H 1 <0> 0.4112 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 14 1 14 9 15 1 15 9 17 1 16 10 16 1 @MOLECULE ZINC00895124 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1010 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1959 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4893 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6871 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7016 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0510 7 H1 1.9696 1.6236 0.8338 H 1 <0> 0.1263 8 C5 1.3993 3.5565 0.1316 C.2 1 <0> 0.4931 9 O3 1.4342 4.0717 1.2361 O.co2 1 <0> -0.6465 10 O4 1.3504 4.2557 -0.8660 O.co2 1 <0> -0.6784 11 N1 2.0667 1.6824 -1.2639 N.4 1 <0> -0.6121 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0805 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1026 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0475 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0673 16 H6 3.0133 2.0317 -1.2711 H 1 <0> 0.4211 17 H7 2.0783 0.6774 -1.3524 H 1 <0> 0.4148 18 H8 1.5549 2.0821 -2.0362 H 1 <0> 0.4310 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 11 16 1 16 11 17 1 17 11 18 1 @MOLECULE ZINC00895819 20 20 0 0 0 SMALL USER_CHARGES 3,4-dihydroxy-5-methoxy-benzoic acid @ATOM 1 C1 0.0340 -4.1827 -2.3409 C.3 1 <0> 0.0253 2 O1 0.0149 -2.7551 -2.4032 O.3 1 <0> -0.3130 3 C2 0.0179 -2.0853 -1.2196 C.ar 1 <0> 0.0973 4 C3 0.0387 -2.7873 -0.0290 C.ar 1 <0> -0.1663 5 C4 0.0413 -2.0984 1.1868 C.ar 1 <0> -0.0666 6 C5 0.0229 -0.7007 1.1953 C.ar 1 <0> -0.1204 7 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0971 8 C7 -0.0058 -0.6933 -1.2081 C.ar 1 <0> 0.0401 9 O2 -0.0315 -0.0058 -2.3799 O.3 1 <0> -0.4775 10 O3 -0.0164 1.3558 0.0095 O.3 1 <0> -0.4854 11 C8 0.0631 -2.8446 2.4587 C.2 1 <0> 0.4900 12 O4 0.0791 -4.0595 2.4500 O.co2 1 <0> -0.6268 13 H1 0.9335 -4.5116 -1.8205 H 1 <0> 0.0564 14 H2 -0.8462 -4.5347 -1.8029 H 1 <0> 0.0570 15 H3 0.0293 -4.5906 -3.3517 H 1 <0> 0.0964 16 H4 0.0534 -3.8671 -0.0384 H 1 <0> 0.1415 17 H5 0.0245 -0.1658 2.1335 H 1 <0> 0.1444 18 H6 0.8443 0.2049 -2.7316 H 1 <0> 0.3741 19 H7 0.8616 1.7611 0.0033 H 1 <0> 0.3825 20 O5 0.0651 -2.1791 3.6304 O.co2 1 <0> -0.7460 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 18 1 18 10 19 1 19 11 12 2 20 11 20 1 @MOLECULE ZINC00895809 16 16 0 0 0 SMALL USER_CHARGES 2,5-dihydroxybenzaldehyde @ATOM 1 C1 0.0412 -2.0865 1.1911 C.ar 1 <0> -0.0944 2 C2 0.0230 -0.7059 1.1972 C.ar 1 <0> -0.1427 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1507 4 C4 -0.0058 -0.7021 -1.2165 C.ar 1 <0> -0.2041 5 C5 0.0182 -2.1018 -1.2118 C.ar 1 <0> -0.0717 6 C6 0.0388 -2.7847 -0.0109 C.ar 1 <0> 0.0847 7 O1 0.0565 -4.1444 -0.0047 O.3 1 <0> -0.4950 8 C7 -0.0341 0.0316 -2.4875 C.2 1 <0> 0.3845 9 O2 -0.0409 -0.5750 -3.5380 O.2 1 <0> -0.4552 10 O3 -0.0163 1.3526 0.0095 O.3 1 <0> -0.4927 11 H1 0.0571 -2.6272 2.1258 H 1 <0> 0.1401 12 H2 0.0246 -0.1715 2.1357 H 1 <0> 0.1423 13 H3 0.0163 -2.6465 -2.1444 H 1 <0> 0.1444 14 H4 -0.8217 -4.5491 0.0054 H 1 <0> 0.3947 15 H5 -0.0489 1.1115 -2.4874 H 1 <0> 0.1141 16 H6 0.8616 1.7579 0.0033 H 1 <0> 0.4003 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 14 1 14 8 9 2 15 8 15 1 16 10 16 1 @MOLECULE ZINC00895800 18 19 0 0 0 SMALL USER_CHARGES 1H-indole-5,6-diol @ATOM 1 C1 -2.6333 1.3390 0.0221 C.2 1 <0> -0.2024 2 C2 -3.3795 2.4544 0.0315 C.2 1 <0> 0.0565 3 N1 -2.5689 3.5580 0.0435 N.pl3 1 <0> -0.5958 4 H1 -2.8785 4.4772 0.0506 H 1 <0> 0.4180 5 C3 -1.2465 3.1673 0.0295 C.ar 1 <0> 0.1026 6 C4 -1.2300 1.7614 0.0174 C.ar 1 <0> -0.1030 7 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0819 8 C6 1.1704 1.7849 0.0005 C.ar 1 <0> 0.0554 9 C7 1.1533 3.1813 0.0076 C.ar 1 <0> 0.1037 10 C8 -0.0448 3.8678 0.0218 C.ar 1 <0> -0.1438 11 O1 2.3259 3.8705 0.0002 O.3 1 <0> -0.4862 12 O2 2.3582 1.1216 -0.0144 O.3 1 <0> -0.4863 13 H2 -2.9980 0.3224 0.0193 H 1 <0> 0.1502 14 H3 -4.4593 2.4781 0.0369 H 1 <0> 0.1744 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1354 16 H5 -0.0488 4.9478 0.0266 H 1 <0> 0.1315 17 H6 2.6567 4.0743 -0.8854 H 1 <0> 0.3877 18 H7 2.6932 0.9346 -0.9021 H 1 <0> 0.3840 @BOND 1 1 6 1 2 1 2 2 3 1 13 1 4 2 3 1 5 2 14 1 6 3 4 1 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 7 15 1 13 8 9 ar 14 8 12 1 15 9 10 ar 16 9 11 1 17 10 16 1 18 11 17 1 19 12 18 1 @MOLECULE ZINC00895711 20 20 0 0 0 SMALL USER_CHARGES 3-(4-hydroxyphenyl)-2-oxo-propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0948 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1426 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.0895 4 C4 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1423 5 C5 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0955 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.0697 7 C7 1.2256 -2.1871 -0.0209 C.3 1 <0> -0.1211 8 C8 1.2176 -2.6822 -1.4442 C.2 1 <0> 0.3233 9 O1 1.1995 -1.8928 -2.3581 O.2 1 <0> -0.4364 10 C9 1.2319 -4.1462 -1.7241 C.2 1 <0> 0.4298 11 O2 1.2501 -4.9389 -0.8065 O.co2 1 <0> -0.6099 12 O3 1.1601 3.4449 0.0090 O.3 1 <0> -0.5006 13 H1 -0.9260 -0.5563 0.0083 H 1 <0> 0.1260 14 H2 -0.9589 1.9049 0.0169 H 1 <0> 0.1257 15 H3 3.3144 1.9547 -0.0183 H 1 <0> 0.1256 16 H4 3.3387 -0.5065 -0.0325 H 1 <0> 0.1256 17 H5 2.0505 -2.5132 0.4408 H 1 <0> 0.0960 18 H6 0.3449 -2.5634 0.4997 H 1 <0> 0.1063 19 H7 1.1638 3.8337 0.8944 H 1 <0> 0.3840 20 O4 1.2248 -4.5885 -2.9953 O.co2 1 <0> -0.7190 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 1 18 10 11 2 19 10 20 1 20 12 19 1 @MOLECULE ZINC04474460 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1573 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0833 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0746 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1164 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1219 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> -0.1150 7 C6 -3.9845 -1.9424 -2.5749 C.3 1 <0> -0.0982 8 C7 -5.2038 -2.8667 -2.5780 C.3 1 <0> -0.1490 9 C8 -4.4427 -0.4931 -2.7494 C.3 1 <0> -0.1493 10 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0714 11 H2 0.2964 -0.5317 2.1468 H 1 <0> 0.0708 12 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1189 13 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1170 14 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0593 15 H3 2.9173 -0.8768 3.1168 H 1 <0> 0.0837 16 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0510 17 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1078 18 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1185 19 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0898 20 C17 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0835 21 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1503 22 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1087 23 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0916 24 C21 9.2201 -0.6764 0.3277 C.3 1 <0> -0.1106 25 C22 9.6812 -1.0925 -1.0728 C.3 1 <0> 0.1086 26 H4 9.0062 -0.6699 -1.8170 H 1 <0> 0.0568 27 C23 9.6752 -2.6173 -1.1885 C.3 1 <0> -0.1111 28 C24 8.2372 -3.1388 -1.1015 C.3 1 <0> -0.0797 29 C25 7.6406 -2.6744 0.2166 C.2 1 <0> -0.0887 30 C26 6.9710 -3.5040 1.0166 C.2 1 <0> -0.1828 31 O1 11.0050 -0.6053 -1.3013 O.3 1 <0> -0.5675 32 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1520 33 H5 0.6390 1.5032 -0.1460 H 1 <0> 0.0645 34 H6 -0.8511 1.0844 -1.0249 H 1 <0> 0.0536 35 H7 -0.8703 1.2093 0.7506 H 1 <0> 0.0520 36 H8 -0.9603 -2.4481 0.2043 H 1 <0> 0.0620 37 H9 -1.8429 -1.0438 0.8502 H 1 <0> 0.0589 38 H10 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0659 39 H11 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0583 40 H12 -2.9908 -3.1336 -1.0800 H 1 <0> 0.0595 41 H13 -3.8734 -1.7292 -0.4341 H 1 <0> 0.0602 42 H14 -3.3201 -2.2147 -3.3951 H 1 <0> 0.0675 43 H15 -5.8681 -2.5944 -1.7579 H 1 <0> 0.0535 44 H16 -5.7345 -2.7648 -3.5246 H 1 <0> 0.0534 45 H17 -4.8774 -3.8992 -2.4537 H 1 <0> 0.0533 46 H18 -3.5740 0.1653 -2.7472 H 1 <0> 0.0561 47 H19 -4.9734 -0.3913 -3.6960 H 1 <0> 0.0520 48 H20 -5.1070 -0.2209 -1.9292 H 1 <0> 0.0532 49 H21 0.8733 -2.7613 2.2496 H 1 <0> 0.0623 50 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0668 51 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0634 52 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0706 53 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0705 54 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0618 55 H27 3.7382 2.0409 0.4879 H 1 <0> 0.0679 56 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0613 57 H29 5.6665 1.4673 1.7871 H 1 <0> 0.0700 58 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0696 59 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1294 60 H32 7.0129 0.5328 1.3246 H 1 <0> 0.1187 61 H33 9.1810 0.4109 0.3935 H 1 <0> 0.0716 62 H34 9.9137 -1.0651 1.0733 H 1 <0> 0.0830 63 H35 10.1094 -2.9098 -2.1445 H 1 <0> 0.0743 64 H36 10.2652 -3.0445 -0.3778 H 1 <0> 0.0713 65 H37 7.6525 -2.7440 -1.9324 H 1 <0> 0.0765 66 H38 8.2389 -4.2281 -1.1380 H 1 <0> 0.0776 67 H39 6.5576 -3.1415 1.9462 H 1 <0> 0.1074 68 H40 6.8418 -4.5387 0.7353 H 1 <0> 0.1032 69 H41 11.0846 0.3569 -1.2483 H 1 <0> 0.3788 70 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0609 71 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0614 72 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 20 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 57 1 48 19 58 1 49 20 21 2 50 21 22 1 51 21 59 1 52 22 23 2 53 22 60 1 54 23 29 1 55 23 24 1 56 24 25 1 57 24 61 1 58 24 62 1 59 25 26 1 60 25 27 1 61 25 31 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 29 1 66 28 65 1 67 28 66 1 68 29 30 2 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC00895587 16 15 0 0 0 SMALL USER_CHARGES (2R)-3-amino-2-methyl-propanoic acid @ATOM 1 C1 -2.1214 0.9498 1.3412 C.3 1 <0> -0.1439 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1657 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0922 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0142 5 C4 0.0665 1.1846 2.4845 C.2 1 <0> 0.4676 6 O1 1.1000 0.5716 2.3585 O.co2 1 <0> -0.6298 7 H2 -2.6966 1.2352 0.4604 H 1 <0> 0.0380 8 H3 -2.0280 -0.1356 1.3781 H 1 <0> 0.0635 9 H4 -2.6316 1.3013 2.2380 H 1 <0> 0.0856 10 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1334 11 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1335 12 H7 -0.2694 1.2597 -2.0273 H 1 <0> 0.4307 13 H8 -1.6917 1.2898 -1.1659 H 1 <0> 0.4287 14 N1 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6463 15 H9 -0.6943 2.6238 -1.1711 H 1 <0> 0.4332 16 O2 -0.3733 1.5141 3.7091 O.co2 1 <0> -0.7349 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 5 1 8 4 10 1 9 4 11 1 10 4 14 1 11 5 6 2 12 5 16 1 13 12 14 1 14 13 14 1 15 14 15 1 @MOLECULE ZINC01532049 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0855 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1163 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0518 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1185 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0409 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1440 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.3300 9 O1 -3.1033 -3.0374 -1.4352 O.2 1 <0> -0.4141 10 C6 -3.8225 -2.5354 0.7511 C.3 1 <0> 0.0261 11 O2 -5.0582 -3.0816 0.2855 O.3 1 <0> -0.5532 12 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5286 13 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5460 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5392 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5642 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0643 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0497 18 H6 -3.4643 -3.1185 1.5995 H 1 <0> 0.0843 19 H7 -3.9759 -1.5013 1.0598 H 1 <0> 0.0831 20 H8 -5.7622 -3.0831 0.9484 H 1 <0> 0.3879 21 H9 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3795 22 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3820 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3735 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC04629874 66 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1324 0.6668 -1.2946 C.3 1 <0> -0.1541 2 C2 -0.9186 -0.8444 -1.1877 C.3 1 <0> -0.1259 3 C3 -2.2356 -1.5196 -0.7997 C.3 1 <0> -0.1213 4 C4 -2.0218 -3.0308 -0.6929 C.3 1 <0> -0.1145 5 C5 -3.3387 -3.7061 -0.3048 C.3 1 <0> -0.1024 6 C6 -3.1281 -5.1946 -0.1996 C.2 1 <0> -0.1591 7 C7 -3.4988 -5.8337 0.8822 C.2 1 <0> -0.1511 8 C8 -4.2752 -5.1133 1.9542 C.3 1 <0> -0.0830 9 C9 -5.5353 -5.8801 2.2631 C.2 1 <0> -0.1340 10 C10 -5.7776 -6.2903 3.5079 C.2 1 <0> -0.1349 11 C11 -4.8985 -5.8701 4.6016 C.2 1 <0> -0.1177 12 C12 -5.0847 -6.3626 5.8437 C.2 1 <0> -0.1176 13 C13 -4.2056 -5.9424 6.9374 C.2 1 <0> -0.1126 14 C14 -4.3895 -6.4289 8.1647 C.2 1 <0> -0.1376 15 C15 -3.4851 -5.9966 9.2900 C.3 1 <0> -0.0468 16 H1 -2.9096 -6.8524 9.6427 H 1 <0> 0.1127 17 C16 -4.3298 -5.4416 10.4386 C.3 1 <0> 0.1168 18 H2 -3.6746 -5.1103 11.2442 H 1 <0> 0.1012 19 C17 -5.2648 -6.5353 10.9588 C.3 1 <0> -0.1495 20 C18 -6.0096 -6.0246 12.1938 C.3 1 <0> -0.0872 21 C19 -6.9446 -7.1182 12.7140 C.3 1 <0> -0.1839 22 C20 -7.6782 -6.6152 13.9305 C.2 1 <0> 0.4875 23 O1 -7.4723 -5.4866 14.3432 O.co2 1 <0> -0.6979 24 O2 -8.4777 -7.3368 14.5020 O.co2 1 <0> -0.7082 25 O3 -5.1044 -4.3362 9.9694 O.3 1 <0> -0.5418 26 S1 -2.3529 -4.7101 8.6955 S.3 1 <0> -0.2563 27 C21 -1.1931 -4.4766 10.0706 C.3 1 <0> -0.1096 28 C22 -0.2448 -3.3203 9.7473 C.3 1 <0> -0.0243 29 H3 0.2457 -3.5089 8.7923 H 1 <0> 0.1387 30 C23 0.7951 -3.2051 10.8319 C.2 1 <0> 0.4955 31 O4 1.6559 -4.0612 10.9446 O.co2 1 <0> -0.6327 32 O5 0.7756 -2.2559 11.5968 O.co2 1 <0> -0.6653 33 N1 -1.0089 -2.0683 9.6665 N.4 1 <0> -0.6122 34 H4 -0.1942 1.1479 -1.5710 H 1 <0> 0.0531 35 H5 -1.8850 0.8744 -2.0552 H 1 <0> 0.0531 36 H6 -1.4703 1.0548 -0.3336 H 1 <0> 0.0535 37 H7 -0.5807 -1.2324 -2.1487 H 1 <0> 0.0602 38 H8 -0.1659 -1.0520 -0.4271 H 1 <0> 0.0607 39 H9 -2.5734 -1.1316 0.1613 H 1 <0> 0.0613 40 H10 -2.9882 -1.3120 -1.5603 H 1 <0> 0.0611 41 H11 -1.6839 -3.4188 -1.6538 H 1 <0> 0.0613 42 H12 -1.2691 -3.2384 0.0677 H 1 <0> 0.0622 43 H13 -3.6766 -3.3181 0.6561 H 1 <0> 0.0759 44 H14 -4.0914 -3.4985 -1.0654 H 1 <0> 0.0687 45 H15 -2.6716 -5.7344 -1.0160 H 1 <0> 0.1088 46 H16 -3.2481 -6.8769 1.0057 H 1 <0> 0.1093 47 H17 -3.6662 -5.0372 2.8549 H 1 <0> 0.0814 48 H18 -4.5345 -4.1136 1.6054 H 1 <0> 0.0855 49 H19 -6.2420 -6.0972 1.4758 H 1 <0> 0.1139 50 H20 -6.6220 -6.9325 3.7102 H 1 <0> 0.1162 51 H21 -4.1014 -5.1661 4.4137 H 1 <0> 0.1188 52 H22 -5.8818 -7.0666 6.0317 H 1 <0> 0.1171 53 H23 -3.4085 -5.2384 6.7495 H 1 <0> 0.1254 54 H24 -5.1867 -7.1330 8.3526 H 1 <0> 0.1334 55 H25 -5.9844 -6.7973 10.1831 H 1 <0> 0.0652 56 H26 -4.6808 -7.4162 11.2251 H 1 <0> 0.0676 57 H27 -5.2900 -5.7626 12.9695 H 1 <0> 0.0581 58 H28 -6.5936 -5.1436 11.9275 H 1 <0> 0.0668 59 H29 -7.6642 -7.3802 11.9383 H 1 <0> 0.0538 60 H30 -6.3606 -7.9992 12.9804 H 1 <0> 0.0540 61 H31 -5.7114 -4.5584 9.2503 H 1 <0> 0.3722 62 H32 -1.7489 -4.2473 10.9798 H 1 <0> 0.1014 63 H33 -0.6160 -5.3895 10.2181 H 1 <0> 0.1243 64 H34 -0.3835 -1.3058 9.4533 H 1 <0> 0.4308 65 H35 -1.7051 -2.1454 8.9403 H 1 <0> 0.4195 66 H36 -1.4629 -1.8938 10.5506 H 1 <0> 0.4345 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 41 1 13 4 42 1 14 5 6 1 15 5 43 1 16 5 44 1 17 6 7 2 18 6 45 1 19 7 8 1 20 7 46 1 21 8 9 1 22 8 47 1 23 8 48 1 24 9 10 2 25 9 49 1 26 10 11 1 27 10 50 1 28 11 12 2 29 11 51 1 30 12 13 1 31 12 52 1 32 13 14 2 33 13 53 1 34 14 15 1 35 14 54 1 36 15 16 1 37 15 17 1 38 15 26 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 55 1 44 19 56 1 45 20 21 1 46 20 57 1 47 20 58 1 48 21 22 1 49 21 59 1 50 21 60 1 51 22 23 2 52 22 24 1 53 25 61 1 54 26 27 1 55 27 28 1 56 27 62 1 57 27 63 1 58 28 29 1 59 28 30 1 60 28 33 1 61 30 31 2 62 30 32 1 63 33 64 1 64 33 65 1 65 33 66 1 @MOLECULE ZINC00156077 17 17 0 0 0 SMALL USER_CHARGES 2-(4-chlorophenyl)acetic acid @ATOM 1 C1 -2.9900 0.4997 -1.1784 C.ar 1 <0> -0.1044 2 C2 -4.0245 -0.4169 -1.1792 C.ar 1 <0> -0.1087 3 C3 -4.5386 -0.8802 0.0188 C.ar 1 <0> -0.0525 4 C4 -4.0131 -0.4299 1.2168 C.ar 1 <0> -0.1088 5 C5 -2.9749 0.4824 1.2162 C.ar 1 <0> -0.1042 6 C6 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0228 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1343 8 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4654 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6298 10 Cl1 -5.8423 -2.0266 0.0187 Cl 1 <0> -0.0921 11 H1 -2.5915 0.8648 -2.1135 H 1 <0> 0.1263 12 H2 -4.4343 -0.7681 -2.1147 H 1 <0> 0.1263 13 H3 -4.4138 -0.7915 2.1522 H 1 <0> 0.1263 14 H4 -2.5643 0.8337 2.1513 H 1 <0> 0.1263 15 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0786 16 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0787 17 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7702 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC00895559 19 19 0 0 0 SMALL USER_CHARGES (4-amino-2-methyl-pyrimidin-5-yl)methanol @ATOM 1 C1 3.6029 -0.7260 -0.0362 C.3 1 <0> -0.0865 2 C2 2.3024 0.0354 -0.0197 C.ar 1 <0> 0.3587 3 N1 1.1677 -0.6349 -0.0125 N.ar 1 <0> -0.5596 4 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2030 5 C4 -0.0167 1.3770 0.0096 C.ar 1 <0> -0.2776 6 C5 1.2032 2.0563 0.0016 C.ar 1 <0> 0.4486 7 N2 2.3315 1.3525 -0.0134 N.ar 1 <0> -0.5771 8 N3 1.2375 3.4413 0.0087 N.pl3 1 <0> -0.8362 9 C6 -1.3210 2.1317 0.0200 C.3 1 <0> 0.1382 10 O1 -2.4081 1.2041 0.0201 O.3 1 <0> -0.5673 11 H1 3.9066 -0.9040 -1.0678 H 1 <0> 0.0872 12 H2 4.3710 -0.1443 0.4734 H 1 <0> 0.0847 13 H3 3.4716 -1.6803 0.4737 H 1 <0> 0.0880 14 H4 -0.9219 -0.5632 0.0075 H 1 <0> 0.1742 15 H5 0.4098 3.9469 0.0193 H 1 <0> 0.4104 16 H6 2.0893 3.9053 0.0031 H 1 <0> 0.4098 17 H7 -1.3739 2.7536 0.9136 H 1 <0> 0.0566 18 H8 -1.3824 2.7632 -0.8663 H 1 <0> 0.0566 19 H9 -3.2806 1.6208 0.0265 H 1 <0> 0.3884 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 9 1 12 6 7 ar 13 6 8 1 14 8 15 1 15 8 16 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 @MOLECULE ZINC01561970 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2970 0.0092 C.2 1 <0> 0.1708 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4174 3 C2 -1.2702 -0.4698 0.0125 C.2 1 <0> -0.2195 4 C3 -2.1195 0.6420 0.0271 C.2 1 <0> 0.3649 5 N2 -1.3053 1.7417 0.0298 N.pl3 1 <0> -0.4765 6 C4 -1.7392 3.1409 0.0434 C.3 1 <0> 0.3203 7 H1 -2.6527 3.2598 -0.5392 H 1 <0> 0.1169 8 C5 -1.9606 3.6212 1.4948 C.3 1 <0> 0.0794 9 H2 -1.3719 3.0220 2.1894 H 1 <0> 0.0849 10 C6 -1.4636 5.0841 1.4861 C.3 1 <0> 0.0462 11 H3 -0.6292 5.2082 2.1764 H 1 <0> 0.0823 12 C7 -1.0007 5.3146 0.0304 C.3 1 <0> 0.0495 13 H4 -1.8005 5.7688 -0.5546 H 1 <0> 0.0954 14 O1 -0.6970 3.9955 -0.4757 O.3 1 <0> -0.3476 15 C8 0.2470 6.1996 0.0021 C.3 1 <0> 0.0836 16 O2 0.5901 6.4960 -1.3530 O.3 1 <0> -0.5623 17 O3 -2.5277 5.9764 1.8233 O.3 1 <0> -0.5387 18 O4 -3.3471 3.5625 1.8356 O.3 1 <0> -0.5186 19 N3 -3.4462 0.4623 0.0400 N.2 1 <0> -0.6150 20 C9 -3.9679 -0.7412 0.0393 C.2 1 <0> 0.6311 21 N4 -3.1952 -1.8617 0.0259 N.am 1 <0> -0.6661 22 C10 -1.8475 -1.7618 0.0118 C.2 1 <0> 0.5921 23 O5 -1.1469 -2.7595 -0.0009 O.2 1 <0> -0.5642 24 O6 -5.3116 -0.8725 0.0527 O.3 1 <0> -0.6675 25 H5 0.8595 1.9299 0.0042 H 1 <0> 0.2046 26 H6 0.0465 7.1276 0.5375 H 1 <0> 0.0620 27 H7 1.0748 5.6759 0.4803 H 1 <0> 0.0600 28 H8 1.3737 7.0548 -1.4472 H 1 <0> 0.3816 29 H9 -2.2711 6.9087 1.8328 H 1 <0> 0.3804 30 H10 -3.5433 3.8532 2.7368 H 1 <0> 0.3827 31 H11 -3.6141 -2.7366 0.0261 H 1 <0> 0.4049 @BOND 1 1 2 2 2 1 25 1 3 1 5 1 4 2 3 1 5 3 22 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 26 1 24 15 27 1 25 16 28 1 26 17 29 1 27 18 30 1 28 19 20 2 29 20 24 1 30 20 21 1 31 21 31 1 32 21 22 am 33 22 23 2 @MOLECULE ZINC00895531 16 15 0 0 0 SMALL USER_CHARGES (2S)-3-amino-2-methyl-propanoic acid @ATOM 1 C1 0.5460 3.6251 1.2656 C.3 1 <0> -0.1439 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1657 3 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0922 4 C3 2.6961 3.5480 -0.0046 C.3 1 <0> 0.0142 5 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4676 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6298 7 H2 1.0538 3.2374 2.1487 H 1 <0> 0.0635 8 H3 0.5883 4.7143 1.2711 H 1 <0> 0.0380 9 H4 -0.4949 3.3019 1.2738 H 1 <0> 0.0855 10 H5 3.1807 3.2360 0.9205 H 1 <0> 0.1333 11 H6 3.2098 3.0974 -0.8538 H 1 <0> 0.1335 12 H7 2.2292 5.4524 0.6228 H 1 <0> 0.4287 13 H8 3.7088 5.3362 -0.1278 H 1 <0> 0.4307 14 N1 2.7423 5.0145 -0.1405 N.4 1 <0> -0.6463 15 H9 2.3111 5.2846 -1.0324 H 1 <0> 0.4332 16 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7349 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 5 1 8 4 10 1 9 4 11 1 10 4 14 1 11 5 6 2 12 5 16 1 13 12 14 1 14 13 14 1 15 14 15 1 @MOLECULE ZINC00895503 16 16 0 0 0 SMALL USER_CHARGES (4S,5S)-dithiane-4,5-diol @ATOM 1 C1 1.1775 -0.3797 -1.3360 C.3 1 <0> -0.1328 2 C2 2.5074 0.3104 -1.0335 C.3 1 <0> 0.1094 3 H1 2.7960 0.0944 -0.0048 H 1 <0> 0.0758 4 C3 2.3996 1.8172 -1.2153 C.3 1 <0> 0.1095 5 H2 1.8019 2.0282 -2.1020 H 1 <0> 0.0759 6 C4 1.7444 2.4753 -0.0013 C.3 1 <0> -0.1333 7 S1 -0.0258 2.0524 0.0133 S.3 1 <0> -0.1346 8 S2 0.0021 -0.0041 0.0020 S.3 1 <0> -0.1348 9 O1 3.7085 2.3622 -1.3939 O.3 1 <0> -0.5369 10 O2 3.5099 -0.1973 -1.9162 O.3 1 <0> -0.5368 11 H3 1.3306 -1.4572 -1.3958 H 1 <0> 0.1301 12 H4 0.7825 -0.0120 -2.2830 H 1 <0> 0.1069 13 H5 1.8609 3.5572 -0.0652 H 1 <0> 0.1302 14 H6 2.2150 2.1089 0.9111 H 1 <0> 0.1069 15 H7 3.7219 3.3213 -1.5165 H 1 <0> 0.3822 16 H8 3.6554 -1.1502 -1.8395 H 1 <0> 0.3823 @BOND 1 1 8 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 8 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC00902171 25 27 0 0 0 SMALL USER_CHARGES 2-(6-hydroxybenzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid @ATOM 1 C1 -7.3361 5.9564 1.3611 C.ar 1 <0> -0.1379 2 C2 -6.4218 5.3478 0.5628 C.ar 1 <0> -0.0335 3 C3 -5.3356 4.6269 1.1187 C.ar 1 <0> 0.0742 4 C4 -5.2716 4.5853 2.5342 C.ar 1 <0> -0.1334 5 C5 -6.2004 5.2029 3.3352 C.ar 1 <0> -0.0933 6 C6 -7.2480 5.8986 2.7508 C.ar 1 <0> 0.1313 7 O1 -8.1785 6.5169 3.5246 O.3 1 <0> -0.4903 8 S1 -3.8142 3.6089 2.8157 S.3 1 <0> 0.0520 9 C7 -3.3956 3.3379 1.0990 C.2 1 <0> 0.2388 10 N1 -4.3583 3.9772 0.4735 N.2 1 <0> -0.4624 11 C8 -2.2601 2.5823 0.5288 C.2 1 <0> 0.2337 12 N2 -1.9938 2.4041 -0.7264 N.2 1 <0> -0.4118 13 C9 -0.8483 1.6413 -1.1667 C.3 1 <0> 0.0082 14 H1 -0.2131 2.2818 -1.7785 H 1 <0> 0.1283 15 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0605 16 S2 -0.9780 1.7303 1.4286 S.3 1 <0> -0.2262 17 C11 -1.3270 0.4886 -2.0112 C.2 1 <0> 0.4857 18 O2 -2.4556 0.0758 -1.8862 O.co2 1 <0> -0.6055 19 H2 -8.1527 6.4987 0.9077 H 1 <0> 0.1408 20 H3 -6.5233 5.4145 -0.5103 H 1 <0> 0.1418 21 H4 -6.1160 5.1471 4.4105 H 1 <0> 0.1411 22 H5 -7.9590 7.4317 3.7484 H 1 <0> 0.3941 23 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1155 24 H7 0.9987 1.4921 0.0005 H 1 <0> 0.1145 25 O3 -0.4994 -0.0797 -2.9023 O.co2 1 <0> -0.7455 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 22 1 14 8 9 1 15 9 10 2 16 9 11 1 17 11 16 1 18 11 12 2 19 12 13 1 20 13 14 1 21 13 15 1 22 13 17 1 23 15 16 1 24 15 23 1 25 15 24 1 26 17 18 2 27 17 25 1 @MOLECULE ZINC00895452 11 10 0 0 0 SMALL USER_CHARGES 3-hydroxypropanoic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1583 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0914 3 O1 -3.7259 1.6274 0.0286 O.3 1 <0> -0.5857 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4643 5 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6428 6 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0705 7 H2 -1.4000 2.5704 -0.8673 H 1 <0> 0.0707 8 H3 -2.4168 0.3088 -0.8748 H 1 <0> 0.0458 9 H4 -2.4084 0.2992 0.9051 H 1 <0> 0.0458 10 H5 -4.5005 1.0484 0.0291 H 1 <0> 0.3681 11 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7696 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 4 5 2 10 4 11 1 @MOLECULE ZINC00895404 21 23 0 0 0 SMALL USER_CHARGES 9-hydroxypyrano[5,6-f]benzofuran-7-one @ATOM 1 C1 -1.2871 2.1232 0.0196 C.2 1 <0> 0.0036 2 C2 -1.2454 3.4796 0.0321 C.2 1 <0> -0.2417 3 C3 -0.0003 4.1437 0.0234 C.2 1 <0> 0.5087 4 O1 0.0220 5.3613 0.0293 O.2 1 <0> -0.4541 5 O2 1.1595 3.4697 0.0091 O.3 1 <0> -0.2609 6 C4 1.1914 2.1171 0.0021 C.ar 1 <0> 0.1409 7 C5 -0.0168 1.3906 0.0097 C.ar 1 <0> -0.1565 8 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0073 9 C7 1.2212 -0.6694 -0.0132 C.ar 1 <0> -0.1365 10 C8 1.6117 -2.0861 -0.0241 C.2 1 <0> -0.2022 11 C9 2.9503 -2.1042 -0.0367 C.2 1 <0> 0.0181 12 O3 3.4331 -0.8491 -0.0348 O.3 1 <0> -0.1811 13 C10 2.4298 0.0535 -0.0208 C.ar 1 <0> 0.0782 14 C11 2.4050 1.4440 -0.0139 C.ar 1 <0> 0.1031 15 O4 3.5711 2.1448 -0.0213 O.3 1 <0> -0.4713 16 H1 -2.2305 1.5974 0.0211 H 1 <0> 0.1595 17 H2 -2.1628 4.0493 0.0439 H 1 <0> 0.1685 18 H3 -0.9229 -0.5616 0.0075 H 1 <0> 0.1519 19 H4 0.9515 -2.9408 -0.0217 H 1 <0> 0.1680 20 H5 3.5557 -2.9985 -0.0475 H 1 <0> 0.2164 21 H6 3.9001 2.3517 -0.9068 H 1 <0> 0.3946 @BOND 1 1 7 1 2 1 2 2 3 1 16 1 4 2 3 1 5 2 17 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 18 1 14 9 13 ar 15 9 10 1 16 10 11 2 17 10 19 1 18 11 12 1 19 11 20 1 20 12 13 1 21 13 14 ar 22 14 15 1 23 15 21 1 @MOLECULE ZINC01531846 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1264 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1204 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1174 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1519 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.1148 7 H1 -2.2249 -4.4827 0.8411 H 1 <0> 0.1026 8 C7 -4.2559 -4.6531 0.1434 C.3 1 <0> -0.2078 9 C8 -4.2253 -6.1554 0.2586 C.2 1 <0> 0.3522 10 O1 -3.1698 -6.7415 0.2340 O.2 1 <0> -0.4319 11 C9 -5.5120 -6.9262 0.4044 C.3 1 <0> -0.1655 12 C10 -5.2026 -8.4215 0.5005 C.3 1 <0> -0.0730 13 C11 -6.4893 -9.1924 0.6463 C.ar 1 <0> -0.0511 14 C12 -7.0018 -9.4472 1.9048 C.ar 1 <0> -0.1381 15 C13 -8.1818 -10.1539 2.0439 C.ar 1 <0> -0.1027 16 C14 -8.8539 -10.6081 0.9205 C.ar 1 <0> 0.0698 17 C15 -8.3383 -10.3512 -0.3462 C.ar 1 <0> 0.1062 18 C16 -7.1576 -9.6381 -0.4788 C.ar 1 <0> -0.1926 19 O2 -8.9942 -10.7949 -1.4518 O.3 1 <0> -0.3078 20 C17 -8.4064 -10.4943 -2.7192 C.3 1 <0> 0.0244 21 O3 -10.0145 -11.3038 1.0556 O.3 1 <0> -0.4865 22 O4 -2.2631 -4.5849 -1.2221 O.3 1 <0> -0.5482 23 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0539 24 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0531 25 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 26 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0613 27 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0608 28 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0598 29 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0600 30 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0693 31 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0616 32 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0719 33 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0662 34 H13 -4.7169 -4.2296 1.0358 H 1 <0> 0.1065 35 H14 -4.8348 -4.3677 -0.7349 H 1 <0> 0.1003 36 H15 -6.0286 -6.6033 1.3083 H 1 <0> 0.1001 37 H16 -6.1465 -6.7414 -0.4624 H 1 <0> 0.0973 38 H17 -4.6861 -8.7445 -0.4034 H 1 <0> 0.0795 39 H18 -4.5681 -8.6063 1.3673 H 1 <0> 0.0823 40 H19 -6.4790 -9.0938 2.7812 H 1 <0> 0.1293 41 H20 -8.5796 -10.3523 3.0282 H 1 <0> 0.1372 42 H21 -6.7572 -9.4341 -1.4609 H 1 <0> 0.1323 43 H22 -9.0286 -10.9043 -3.5147 H 1 <0> 0.1026 44 H23 -8.3309 -9.4134 -2.8375 H 1 <0> 0.0554 45 H24 -7.4113 -10.9360 -2.7720 H 1 <0> 0.0567 46 H25 -10.8068 -10.7495 1.0623 H 1 <0> 0.3866 47 H26 -2.7489 -4.3018 -2.0088 H 1 <0> 0.3685 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 22 1 20 8 9 1 21 8 34 1 22 8 35 1 23 9 10 2 24 9 11 1 25 11 12 1 26 11 36 1 27 11 37 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 18 ar 32 13 14 ar 33 14 15 ar 34 14 40 1 35 15 16 ar 36 15 41 1 37 16 17 ar 38 16 21 1 39 17 18 ar 40 17 19 1 41 18 42 1 42 19 20 1 43 20 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 22 47 1 @MOLECULE ZINC04655223 16 16 0 0 0 SMALL USER_CHARGES 2-aminobenzene-1,4-diol @ATOM 1 C1 -1.2201 1.7503 0.0173 C.ar 1 <0> -0.1891 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0790 3 C3 1.1772 1.7835 0.0004 C.ar 1 <0> 0.0133 4 C4 1.1579 3.1767 0.0076 C.ar 1 <0> 0.2115 5 C5 -0.0538 3.8507 0.0223 C.ar 1 <0> -0.2160 6 C6 -1.2427 3.1367 0.0298 C.ar 1 <0> 0.1473 7 O1 -2.4315 3.7967 0.0443 O.3 1 <0> -0.4990 8 N1 2.3593 3.8945 0.0004 N.pl3 1 <0> -0.8698 9 O2 2.3647 1.1189 -0.0145 O.3 1 <0> -0.4919 10 H1 -2.1470 1.1961 0.0191 H 1 <0> 0.1308 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1338 12 H3 -0.0717 4.9305 0.0276 H 1 <0> 0.1309 13 H4 -2.7836 3.9920 -0.8349 H 1 <0> 0.3929 14 H5 3.2064 3.4221 -0.0095 H 1 <0> 0.4036 15 H6 2.3448 4.8643 0.0055 H 1 <0> 0.4003 16 H7 2.6995 0.9316 -0.9022 H 1 <0> 0.3801 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE ZINC00895391 6 5 0 0 0 SMALL USER_CHARGES prop-2-ynoic acid @ATOM 1 C1 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.2396 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1601 3 C3 -0.0173 1.4278 0.0099 C.2 1 <0> 0.5451 4 O1 -1.0780 2.0211 0.0181 O.co2 1 <0> -0.6170 5 H1 0.0322 -2.2278 -0.0102 H 1 <0> 0.2121 6 O2 1.1408 2.1176 0.0025 O.co2 1 <0> -0.7406 @BOND 1 1 2 3 2 1 5 1 3 2 3 1 4 3 4 2 5 3 6 1 @MOLECULE ZINC01574050 36 37 0 0 0 SMALL USER_CHARGES 5-[2-(2-iodoacetyl)aminoethylamino]naphthalene-1-sulfonic acid @ATOM 1 C1 0.9073 -0.5115 3.8831 C.ar 1 <0> -0.0738 2 C2 0.4619 0.1079 5.0111 C.ar 1 <0> -0.1661 3 C3 -0.5170 1.1119 4.9204 C.ar 1 <0> 0.0553 4 C4 -1.0325 1.4707 3.6506 C.ar 1 <0> -0.1117 5 C5 -2.0111 2.4730 3.5619 C.ar 1 <0> -0.0770 6 C6 -2.4518 3.0868 4.6945 C.ar 1 <0> -0.1484 7 C7 -1.9454 2.7348 5.9441 C.ar 1 <0> -0.0193 8 C8 -0.9960 1.7676 6.0680 C.ar 1 <0> -0.6534 9 S1 -0.3701 1.3397 7.6585 S.o2 1 <0> 2.6974 10 O1 0.9819 0.9449 7.4701 O.2 1 <0> -1.0477 11 O2 -0.7407 2.3929 8.5376 O.2 1 <0> -1.0561 12 C9 -0.5520 0.8122 2.4984 C.ar 1 <0> 0.2146 13 C10 0.4057 -0.1709 2.6306 C.ar 1 <0> -0.2159 14 N1 -1.0449 1.1485 1.2395 N.pl3 1 <0> -0.7449 15 C11 -0.5414 0.4608 0.0480 C.3 1 <0> 0.1189 16 C12 -1.2417 1.0145 -1.1946 C.3 1 <0> 0.1102 17 N2 -0.7382 0.3268 -2.3861 N.am 1 <0> -0.7210 18 C13 -1.2151 0.6521 -3.6040 C.2 1 <0> 0.5138 19 O3 -2.0611 1.5142 -3.7135 O.2 1 <0> -0.5122 20 C14 -0.6971 -0.0553 -4.8297 C.3 1 <0> -0.1305 21 I1 -1.6867 0.7270 -6.5855 I 1 <0> -0.0802 22 H1 1.6598 -1.2821 3.9622 H 1 <0> 0.1206 23 H2 0.8610 -0.1722 5.9747 H 1 <0> 0.1702 24 H3 -2.4122 2.7561 2.5999 H 1 <0> 0.1151 25 H4 -3.2051 3.8575 4.6234 H 1 <0> 0.1216 26 H5 -2.3115 3.2373 6.8272 H 1 <0> 0.1362 27 H6 0.7729 -0.6802 1.7519 H 1 <0> 0.1145 28 H7 -1.7215 1.8380 1.1519 H 1 <0> 0.3986 29 H8 -0.7422 -0.6071 0.1327 H 1 <0> 0.0669 30 H9 0.5331 0.6227 -0.0381 H 1 <0> 0.0667 31 H10 -2.3162 0.8526 -1.1085 H 1 <0> 0.0772 32 H11 -1.0408 2.0824 -1.2794 H 1 <0> 0.0770 33 H12 -0.0615 -0.3627 -2.2985 H 1 <0> 0.4052 34 H13 0.3774 0.1066 -4.9158 H 1 <0> 0.1254 35 H14 -0.8980 -1.1233 -4.7449 H 1 <0> 0.1254 36 O4 -1.1245 0.1014 8.1208 O.3 1 <0> -1.0725 @BOND 1 1 13 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 12 ar 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 25 1 14 7 8 ar 15 7 26 1 16 8 9 1 17 9 10 2 18 9 11 2 19 9 36 1 20 12 13 ar 21 12 14 1 22 13 27 1 23 14 15 1 24 14 28 1 25 15 16 1 26 15 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 32 1 31 17 18 am 32 17 33 1 33 18 19 2 34 18 20 1 35 20 21 1 36 20 34 1 37 20 35 1 @MOLECULE ZINC00895323 17 17 0 0 0 SMALL USER_CHARGES 2-phenylacetaldehyde @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1179 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1166 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1138 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0894 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1130 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1177 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.1411 8 C8 -0.0909 5.8570 -1.3868 C.2 1 <0> 0.3502 9 O1 -0.9614 6.6141 -1.7437 O.2 1 <0> -0.4580 10 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1240 11 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1247 12 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1232 13 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1265 14 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1253 15 H6 -0.8869 5.6667 0.5120 H 1 <0> 0.0855 16 H7 0.8193 5.7197 0.5385 H 1 <0> 0.1091 17 H8 0.6730 5.5454 -2.0838 H 1 <0> 0.0989 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC12494744 39 41 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate @ATOM 1 C1 -6.3704 2.4315 1.9475 C.ar 1 <0> 0.3321 2 N1 -6.5741 3.3857 2.8376 N.ar 1 <0> -0.5790 3 C2 -5.5610 4.0768 3.3496 C.ar 1 <0> 0.4403 4 C3 -4.2588 3.7795 2.9123 C.ar 1 <0> -0.0630 5 C4 -4.0954 2.7578 1.9619 C.ar 1 <0> 0.2980 6 N2 -5.1689 2.1157 1.5126 N.ar 1 <0> -0.5205 7 N3 -2.7471 2.6774 1.7211 N.pl3 1 <0> -0.4661 8 C5 -2.1372 3.6211 2.4929 C.2 1 <0> 0.2892 9 N4 -3.0258 4.2665 3.1910 N.2 1 <0> -0.4622 10 C6 -2.0849 1.7515 0.7989 C.3 1 <0> 0.3107 11 H1 -2.6117 0.7977 0.7705 H 1 <0> 0.1220 12 C7 -1.9897 2.3650 -0.6212 C.3 1 <0> 0.0346 13 H2 -1.7903 3.4354 -0.5699 H 1 <0> 0.0897 14 C8 -0.7781 1.6063 -1.2241 C.3 1 <0> 0.0473 15 H3 -0.1516 2.2837 -1.8043 H 1 <0> 0.0958 16 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0866 17 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1059 18 O1 -0.7045 1.5588 1.1759 O.3 1 <0> -0.3389 19 C10 1.4190 1.6254 -0.0028 C.3 1 <0> 0.1366 20 O2 2.1523 1.0518 1.0813 O.3 1 <0> -0.7513 21 P1 3.6975 1.3965 1.3743 P.3 1 <0> 2.1877 22 O3 3.8591 2.8614 1.5095 O.2 1 <0> -1.0534 23 O4 4.1583 0.6776 2.7391 O.3 1 <0> -1.0825 24 S1 5.6101 0.9364 3.1156 S.o2 1 <0> 2.7737 25 O5 5.9061 0.0765 4.2074 O.2 1 <0> -1.0904 26 O6 6.3537 0.9140 1.9049 O.2 1 <0> -1.0475 27 O7 -1.2220 0.5161 -2.0343 O.3 1 <0> -0.5366 28 O8 -3.1787 2.1049 -1.3699 O.3 1 <0> -0.5319 29 N5 -5.7844 5.0759 4.2807 N.pl3 1 <0> -0.7443 30 H5 -7.2217 1.8903 1.5617 H 1 <0> 0.2019 31 H6 -1.0735 3.8060 2.5207 H 1 <0> 0.2341 32 H7 1.8991 1.3628 -0.9454 H 1 <0> 0.0764 33 H8 1.3994 2.7098 0.1053 H 1 <0> 0.0643 34 H9 -1.7101 0.7864 -2.8242 H 1 <0> 0.3789 35 H10 -3.1671 2.4691 -2.2656 H 1 <0> 0.3796 36 H11 -5.2969 4.8585 5.1263 H 1 <0> 0.3686 37 H12 -6.6878 5.2717 4.5747 H 1 <0> 0.3686 38 O9 4.6060 0.8666 0.1553 O.3 1 <0> -1.0629 39 O10 5.6899 2.3597 3.6488 O.3 1 <0> -1.0921 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 38 1 34 23 24 1 35 24 25 2 36 24 26 2 37 24 39 1 38 27 34 1 39 28 35 1 40 29 36 1 41 29 37 1 @MOLECULE ZINC00895304 14 14 0 0 0 SMALL USER_CHARGES cyclopentanone @ATOM 1 C1 -0.7513 3.5454 0.0182 C.3 1 <0> -0.1244 2 C2 0.6704 3.4502 -0.5915 C.3 1 <0> -0.1245 3 C3 1.1964 2.1198 0.0020 C.3 1 <0> -0.1790 4 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3686 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4451 6 C5 -1.2463 2.0842 0.0185 C.3 1 <0> -0.1792 7 H1 -0.7070 3.9392 1.0336 H 1 <0> 0.0758 8 H2 -1.3951 4.1650 -0.6062 H 1 <0> 0.0775 9 H3 1.2873 4.2891 -0.2693 H 1 <0> 0.0804 10 H4 0.6230 3.3976 -1.6792 H 1 <0> 0.0748 11 H5 1.5565 2.2838 0.9204 H 1 <0> 0.0958 12 H6 1.9833 1.7063 -0.6288 H 1 <0> 0.0910 13 H7 -1.8099 1.9230 -0.7917 H 1 <0> 0.0901 14 H8 -1.8342 1.8924 0.9161 H 1 <0> 0.0980 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 6 1 13 6 13 1 14 6 14 1 @MOLECULE ZINC08214494 98 98 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.7108 2.4558 -0.0829 C.3 1 <0> -0.1543 2 C2 3.3987 0.9581 -0.0997 C.3 1 <0> -0.1262 3 C3 3.9525 0.3074 1.1695 C.3 1 <0> -0.1213 4 C4 3.6403 -1.1903 1.1527 C.3 1 <0> -0.1212 5 C5 4.1941 -1.8410 2.4218 C.3 1 <0> -0.1206 6 C6 3.8819 -3.3387 2.4050 C.3 1 <0> -0.1207 7 C7 4.4357 -3.9894 3.6742 C.3 1 <0> -0.1205 8 C8 4.1235 -5.4871 3.6574 C.3 1 <0> -0.1208 9 C9 4.6773 -6.1378 4.9266 C.3 1 <0> -0.1204 10 C10 4.3651 -7.6355 4.9098 C.3 1 <0> -0.1211 11 C11 4.9190 -8.2862 6.1789 C.3 1 <0> -0.1202 12 C12 4.6068 -9.7839 6.1621 C.3 1 <0> -0.1205 13 C13 5.1606 -10.4346 7.4313 C.3 1 <0> -0.1198 14 C14 4.8484 -11.9323 7.4145 C.3 1 <0> -0.1104 15 C15 5.4022 -12.5830 8.6837 C.3 1 <0> -0.1135 16 C16 5.0947 -14.0582 8.6671 C.2 1 <0> 0.4594 17 O1 4.4942 -14.5397 7.7358 O.2 1 <0> -0.5063 18 O2 5.4879 -14.8372 9.6870 O.3 1 <0> -0.3495 19 C17 5.1626 -16.2263 9.6053 C.3 1 <0> 0.0941 20 C18 5.6802 -16.9363 10.8296 C.2 1 <0> -0.1595 21 C19 6.3768 -18.0683 10.7005 C.2 1 <0> -0.0724 22 C20 6.5336 -18.7060 9.3441 C.3 1 <0> -0.1320 23 C21 6.9871 -18.6889 11.8748 C.2 1 <0> -0.1186 24 C22 7.6945 -19.8386 11.7436 C.2 1 <0> -0.1099 25 C23 8.2830 -20.4369 12.8760 C.2 1 <0> -0.1320 26 C24 8.9922 -21.5895 12.7445 C.2 1 <0> -0.0719 27 C25 9.1490 -22.2272 11.3881 C.3 1 <0> -0.1290 28 C26 9.5807 -22.1878 13.8768 C.2 1 <0> -0.1227 29 C27 10.2882 -23.3376 13.7457 C.2 1 <0> -0.0944 30 C28 10.9419 -23.9303 14.9109 C.2 1 <0> -0.0972 31 C29 11.7906 -23.1846 15.5959 C.2 1 <0> -0.1068 32 C30 12.5368 -23.6684 16.8051 C.3 1 <0> -0.0822 33 C31 11.8763 -24.9317 17.3608 C.3 1 <0> -0.1230 34 C32 11.6697 -25.9212 16.2075 C.3 1 <0> -0.1107 35 C33 10.6063 -25.3499 15.2651 C.3 1 <0> -0.0181 36 C34 9.2391 -25.3920 15.9504 C.3 1 <0> -0.1380 37 C35 10.5573 -26.1930 13.9893 C.3 1 <0> -0.1414 38 C36 12.0232 -21.7682 15.1368 C.3 1 <0> -0.1233 39 H1 4.7903 2.6015 -0.0412 H 1 <0> 0.0533 40 H2 3.3163 2.9193 -0.9871 H 1 <0> 0.0534 41 H3 3.2484 2.9135 0.7916 H 1 <0> 0.0533 42 H4 2.3192 0.8124 -0.1414 H 1 <0> 0.0602 43 H5 3.8611 0.5003 -0.9742 H 1 <0> 0.0602 44 H6 5.0319 0.4531 1.2112 H 1 <0> 0.0605 45 H7 3.4900 0.7651 2.0440 H 1 <0> 0.0605 46 H8 2.5609 -1.3360 1.1110 H 1 <0> 0.0605 47 H9 4.1027 -1.6481 0.2782 H 1 <0> 0.0605 48 H10 5.2735 -1.6953 2.4635 H 1 <0> 0.0604 49 H11 3.7316 -1.3833 3.2963 H 1 <0> 0.0604 50 H12 2.8025 -3.4844 2.3633 H 1 <0> 0.0604 51 H13 4.3444 -3.7965 1.5306 H 1 <0> 0.0604 52 H14 5.5151 -3.8437 3.7159 H 1 <0> 0.0603 53 H15 3.9733 -3.5317 4.5487 H 1 <0> 0.0603 54 H16 3.0441 -5.6328 3.6157 H 1 <0> 0.0604 55 H17 4.5860 -5.9449 2.7829 H 1 <0> 0.0604 56 H18 5.7568 -5.9921 4.9683 H 1 <0> 0.0603 57 H19 4.2149 -5.6801 5.8010 H 1 <0> 0.0604 58 H20 3.2857 -7.7812 4.8681 H 1 <0> 0.0607 59 H21 4.8276 -8.0933 4.0353 H 1 <0> 0.0607 60 H22 5.9984 -8.1405 6.2206 H 1 <0> 0.0611 61 H23 4.4565 -7.8284 7.0534 H 1 <0> 0.0611 62 H24 3.5274 -9.9296 6.1204 H 1 <0> 0.0626 63 H25 5.0692 -10.2417 5.2877 H 1 <0> 0.0625 64 H26 6.2400 -10.2889 7.4730 H 1 <0> 0.0648 65 H27 4.6981 -9.9768 8.3058 H 1 <0> 0.0648 66 H28 3.7690 -12.0780 7.3728 H 1 <0> 0.0722 67 H29 5.3109 -12.3901 6.5400 H 1 <0> 0.0721 68 H30 6.4816 -12.4373 8.7254 H 1 <0> 0.1066 69 H31 4.9397 -12.1252 9.5581 H 1 <0> 0.1066 70 H32 4.0805 -16.3433 9.5477 H 1 <0> 0.0766 71 H33 5.6223 -16.6553 8.7149 H 1 <0> 0.0780 72 H34 5.4878 -16.5297 11.8114 H 1 <0> 0.1242 73 H35 7.4008 -18.2794 8.8401 H 1 <0> 0.0734 74 H36 6.6739 -19.7805 9.4618 H 1 <0> 0.0717 75 H37 5.6394 -18.5194 8.7493 H 1 <0> 0.0696 76 H38 6.8747 -18.2319 12.8468 H 1 <0> 0.1193 77 H39 7.8069 -20.2956 10.7716 H 1 <0> 0.1216 78 H40 8.1706 -19.9799 13.8480 H 1 <0> 0.1149 79 H41 10.0437 -21.8357 10.9038 H 1 <0> 0.0720 80 H42 9.2410 -23.3072 11.5028 H 1 <0> 0.0678 81 H43 8.2759 -21.9998 10.7766 H 1 <0> 0.0690 82 H44 9.4683 -21.7308 14.8489 H 1 <0> 0.1159 83 H45 10.3685 -23.8151 12.7803 H 1 <0> 0.1213 84 H46 13.5673 -23.8911 16.5287 H 1 <0> 0.0741 85 H47 12.5296 -22.8909 17.5691 H 1 <0> 0.0723 86 H48 12.5213 -25.3799 18.1167 H 1 <0> 0.0655 87 H49 10.9126 -24.6773 17.8020 H 1 <0> 0.0672 88 H50 12.6073 -26.0558 15.6682 H 1 <0> 0.0650 89 H51 11.3308 -26.8787 16.6029 H 1 <0> 0.0660 90 H52 8.4813 -24.9964 15.2741 H 1 <0> 0.0557 91 H53 8.9936 -26.4222 16.2085 H 1 <0> 0.0567 92 H54 9.2682 -24.7875 16.8569 H 1 <0> 0.0565 93 H55 11.5379 -26.1892 13.5134 H 1 <0> 0.0555 94 H56 10.2793 -27.2165 14.2406 H 1 <0> 0.0569 95 H57 9.8197 -25.7738 13.3049 H 1 <0> 0.0570 96 H58 11.2527 -21.1198 15.5541 H 1 <0> 0.0661 97 H59 13.0032 -21.4326 15.4758 H 1 <0> 0.0572 98 H60 11.9817 -21.7276 14.0483 H 1 <0> 0.0682 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 48 1 16 5 49 1 17 6 7 1 18 6 50 1 19 6 51 1 20 7 8 1 21 7 52 1 22 7 53 1 23 8 9 1 24 8 54 1 25 8 55 1 26 9 10 1 27 9 56 1 28 9 57 1 29 10 11 1 30 10 58 1 31 10 59 1 32 11 12 1 33 11 60 1 34 11 61 1 35 12 13 1 36 12 62 1 37 12 63 1 38 13 14 1 39 13 64 1 40 13 65 1 41 14 15 1 42 14 66 1 43 14 67 1 44 15 16 1 45 15 68 1 46 15 69 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 70 1 52 19 71 1 53 20 21 2 54 20 72 1 55 21 22 1 56 21 23 1 57 22 73 1 58 22 74 1 59 22 75 1 60 23 24 2 61 23 76 1 62 24 25 1 63 24 77 1 64 25 26 2 65 25 78 1 66 26 27 1 67 26 28 1 68 27 79 1 69 27 80 1 70 27 81 1 71 28 29 2 72 28 82 1 73 29 30 1 74 29 83 1 75 30 35 1 76 30 31 2 77 31 32 1 78 31 38 1 79 32 33 1 80 32 84 1 81 32 85 1 82 33 34 1 83 33 86 1 84 33 87 1 85 34 35 1 86 34 88 1 87 34 89 1 88 35 36 1 89 35 37 1 90 36 90 1 91 36 91 1 92 36 92 1 93 37 93 1 94 37 94 1 95 37 95 1 96 38 96 1 97 38 97 1 98 38 98 1 @MOLECULE ZINC13434531 54 57 0 0 0 SMALL USER_CHARGES (2S,3S,4R,5S,6S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.2094 3.3203 -0.6456 C.ar 1 <0> -0.0819 2 C2 3.1069 2.4139 -1.2122 C.ar 1 <0> -0.0924 3 C3 3.3795 1.2077 -0.5651 C.ar 1 <0> -0.0893 4 C4 2.7600 0.9130 0.6360 C.ar 1 <0> 0.1078 5 C5 1.8698 1.8208 1.2020 C.ar 1 <0> 0.1073 6 C6 1.5922 3.0216 0.5556 C.ar 1 <0> 0.1083 7 O1 0.7176 3.9044 1.1082 O.3 1 <0> -0.4741 8 O2 1.2664 1.5317 2.3858 O.3 1 <0> -0.4728 9 O3 3.0252 -0.2622 1.2670 O.3 1 <0> -0.4794 10 C7 3.7679 2.7310 -2.4970 C.2 1 <0> 0.2564 11 C8 4.9964 3.4164 -2.4722 C.2 1 <0> 0.0542 12 C9 5.5981 3.7036 -3.6779 C.2 1 <0> 0.0046 13 C10 4.9000 3.2691 -4.8244 C.ar 1 <0> -0.1383 14 C11 5.3999 3.4953 -6.1198 C.ar 1 <0> 0.1957 15 C12 4.6912 3.0570 -7.2036 C.ar 1 <0> -0.1455 16 C13 3.4774 2.3882 -7.0342 C.ar 1 <0> 0.2300 17 C14 2.9655 2.1541 -5.7766 C.ar 1 <0> -0.1687 18 C15 3.6687 2.5904 -4.6434 C.ar 1 <0> 0.1315 19 O4 3.2322 2.3861 -3.5250 O.3 1 <0> -0.0106 20 O5 2.7906 1.9622 -8.1257 O.3 1 <0> -0.4740 21 O6 6.5790 4.1457 -6.2927 O.3 1 <0> -0.4721 22 O7 5.5714 3.7831 -1.2963 O.3 1 <0> -0.2783 23 C16 6.8193 4.4752 -1.3724 C.3 1 <0> 0.2040 24 H1 6.7098 5.3530 -2.0092 H 1 <0> 0.1297 25 C17 7.2468 4.9127 0.0310 C.3 1 <0> 0.0674 26 H2 8.1775 5.4768 -0.0310 H 1 <0> 0.1151 27 C18 7.4565 3.6708 0.9028 C.3 1 <0> 0.0845 28 H3 6.5135 3.1340 1.0056 H 1 <0> 0.0791 29 C19 8.4936 2.7617 0.2361 C.3 1 <0> 0.0880 30 H4 8.6084 1.8496 0.8217 H 1 <0> 0.0901 31 C20 8.0179 2.4073 -1.1752 C.3 1 <0> 0.1002 32 H5 7.0817 1.8523 -1.1146 H 1 <0> 0.0855 33 O8 7.8126 3.6078 -1.9228 O.3 1 <0> -0.3547 34 C21 9.0765 1.5484 -1.8697 C.3 1 <0> 0.0862 35 O9 8.5839 1.1209 -3.1412 O.3 1 <0> -0.5785 36 O10 9.7475 3.4430 0.1604 O.3 1 <0> -0.5481 37 O11 7.9266 4.0663 2.1930 O.3 1 <0> -0.5529 38 O12 6.2284 5.7336 0.6063 O.3 1 <0> -0.5453 39 H6 1.9974 4.2544 -1.1445 H 1 <0> 0.1490 40 H7 4.0739 0.5051 -1.0016 H 1 <0> 0.1478 41 H8 -0.1997 3.7751 0.8309 H 1 <0> 0.4015 42 H9 0.4267 1.0610 2.2946 H 1 <0> 0.4052 43 H10 3.7663 -0.2174 1.8865 H 1 <0> 0.4057 44 H11 6.5409 4.2267 -3.7412 H 1 <0> 0.2015 45 H12 5.0733 3.2297 -8.1989 H 1 <0> 0.1745 46 H13 2.0249 1.6356 -5.6632 H 1 <0> 0.1799 47 H14 3.0210 1.0674 -8.4109 H 1 <0> 0.4213 48 H15 7.3504 3.5630 -6.3116 H 1 <0> 0.4182 49 H16 9.9848 2.1343 -2.0103 H 1 <0> 0.0763 50 H17 9.2982 0.6766 -1.2542 H 1 <0> 0.0724 51 H18 9.2043 0.5706 -3.6386 H 1 <0> 0.3916 52 H19 10.1066 3.7024 1.0199 H 1 <0> 0.3966 53 H20 7.3212 4.6502 2.6702 H 1 <0> 0.3993 54 H21 6.0396 6.5372 0.1025 H 1 <0> 0.3909 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 40 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 41 1 14 8 42 1 15 9 43 1 16 10 19 2 17 10 11 1 18 11 12 2 19 11 22 1 20 12 13 1 21 12 44 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 45 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 46 1 32 18 19 1 33 20 47 1 34 21 48 1 35 22 23 1 36 23 24 1 37 23 33 1 38 23 25 1 39 25 26 1 40 25 27 1 41 25 38 1 42 27 28 1 43 27 29 1 44 27 37 1 45 29 30 1 46 29 31 1 47 29 36 1 48 31 32 1 49 31 33 1 50 31 34 1 51 34 35 1 52 34 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 57 38 54 1 @MOLECULE ZINC00056657 25 25 0 0 0 SMALL USER_CHARGES 4-(aminomethyl)-5-(hydroxymethyl)-2-methyl-pyridin-3-ol @ATOM 1 C1 -1.2972 -0.7675 0.0103 C.3 1 <0> -0.1170 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1267 3 C3 1.2048 -0.6958 -0.0127 C.ar 1 <0> 0.0815 4 C4 2.3965 0.0216 -0.0203 C.ar 1 <0> -0.1443 5 C5 2.3319 1.4059 -0.0127 C.ar 1 <0> -0.1172 6 C6 1.0957 2.0237 0.0025 C.ar 1 <0> 0.1353 7 N1 -0.0158 1.3139 0.0093 N.ar 1 <0> -0.4412 8 C7 3.5949 2.2280 -0.0208 C.3 1 <0> 0.1177 9 O1 3.2592 3.6169 -0.0106 O.3 1 <0> -0.5599 10 C8 3.7252 -0.6891 -0.0368 C.3 1 <0> 0.0496 11 O2 1.2183 -2.0548 -0.0193 O.3 1 <0> -0.4792 12 H1 -1.6203 -0.9461 -1.0153 H 1 <0> 0.0882 13 H2 -1.1547 -1.7217 0.5177 H 1 <0> 0.0893 14 H3 -2.0564 -0.1871 0.5346 H 1 <0> 0.0905 15 H4 1.0391 3.1022 0.0088 H 1 <0> 0.1819 16 H5 4.1884 1.9911 0.8622 H 1 <0> 0.0732 17 H6 4.1710 2.0000 -0.9176 H 1 <0> 0.0549 18 H7 4.0255 4.2068 -0.0151 H 1 <0> 0.4004 19 H8 4.4703 -0.0785 0.4733 H 1 <0> 0.1433 20 H9 3.6307 -1.6480 0.4729 H 1 <0> 0.1556 21 H10 5.0329 -1.3882 -1.4650 H 1 <0> 0.4452 22 H11 3.4392 -1.4218 -1.9393 H 1 <0> 0.4362 23 H12 1.2138 -2.4439 -0.9045 H 1 <0> 0.3957 24 N2 4.1456 -0.8886 -1.4349 N.4 1 <0> -0.6438 25 H13 4.2608 0.0262 -1.8866 H 1 <0> 0.4374 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 11 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 15 1 15 8 9 1 16 8 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 24 1 22 11 23 1 23 21 24 1 24 22 24 1 25 24 25 1 @MOLECULE ZINC00895257 9 9 0 0 0 SMALL USER_CHARGES 1H-pyrazole @ATOM 1 C1 0.6272 3.0534 0.0120 C.2 1 <0> -0.2776 2 C2 1.0692 1.7745 0.0014 C.2 1 <0> 0.0565 3 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.4823 4 H1 0.0025 -0.0341 0.0057 H 1 <0> 0.4455 5 N2 -1.1549 1.7745 0.0165 N.2 1 <0> -0.2986 6 C3 -0.7712 3.0253 0.0249 C.2 1 <0> 0.0466 7 H2 1.2449 3.9393 0.0107 H 1 <0> 0.1485 8 H3 2.1017 1.4577 -0.0102 H 1 <0> 0.1770 9 H4 -1.4218 3.8873 0.0353 H 1 <0> 0.1844 @BOND 1 1 6 1 2 1 2 2 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 5 1 8 5 6 2 9 6 9 1 @MOLECULE ZINC00518397 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5413 0.0105 C.3 1 <0> -0.1487 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0428 3 C3 0.6393 -0.4252 -1.3005 C.3 1 <0> -0.0897 4 C4 1.1061 -1.8730 -1.3047 C.3 1 <0> -0.1040 5 C5 2.0766 -2.0955 -0.1393 C.3 1 <0> -0.0386 6 H1 2.9165 -1.4042 -0.2229 H 1 <0> 0.0774 7 C6 2.5799 -3.5164 -0.2107 C.ar 1 <0> -0.0750 8 C7 3.5493 -3.8084 -1.1620 C.ar 1 <0> -0.1014 9 C8 4.0460 -5.0879 -1.2876 C.ar 1 <0> -0.1479 10 C9 3.5742 -6.0924 -0.4549 C.ar 1 <0> 0.1005 11 C10 2.6136 -5.7993 0.4975 C.ar 1 <0> -0.1483 12 C11 2.1155 -4.5090 0.6220 C.ar 1 <0> -0.0562 13 C12 1.0772 -4.2587 1.6832 C.3 1 <0> -0.0851 14 C13 0.3213 -2.9571 1.4014 C.3 1 <0> -0.1207 15 C14 1.3440 -1.8507 1.1712 C.3 1 <0> -0.0654 16 H2 2.0942 -1.9345 1.9749 H 1 <0> 0.0589 17 C15 0.7505 -0.4588 1.2573 C.3 1 <0> -0.0674 18 H3 1.5490 0.2702 1.5056 H 1 <0> 0.0762 19 C16 -0.3419 -0.4467 2.3594 C.3 1 <0> -0.1189 20 C17 -1.6499 -0.8204 1.6359 C.3 1 <0> -0.1598 21 C18 -1.4474 -0.4743 0.1492 C.3 1 <0> 0.1147 22 H4 -2.1249 0.3430 -0.1290 H 1 <0> 0.0515 23 O1 -1.7171 -1.6061 -0.6742 O.3 1 <0> -0.5544 24 O2 4.0523 -7.3586 -0.5747 O.3 1 <0> -0.5004 25 H5 1.0037 1.9186 0.0028 H 1 <0> 0.0596 26 H6 -0.5461 1.9024 -0.8725 H 1 <0> 0.0560 27 H7 -0.5291 1.8928 0.9073 H 1 <0> 0.0560 28 H8 -0.0818 -0.2797 -2.1102 H 1 <0> 0.0640 29 H9 1.4980 0.2255 -1.4963 H 1 <0> 0.0537 30 H10 0.2607 -2.5523 -1.2195 H 1 <0> 0.0843 31 H11 1.6274 -2.0809 -2.2459 H 1 <0> 0.0540 32 H12 3.9154 -3.0248 -1.8089 H 1 <0> 0.1242 33 H13 4.7990 -5.3074 -2.0302 H 1 <0> 0.1268 34 H14 2.2471 -6.5810 1.1463 H 1 <0> 0.1251 35 H15 0.3696 -5.0864 1.7009 H 1 <0> 0.0738 36 H16 1.5668 -4.1805 2.6541 H 1 <0> 0.0733 37 H17 -0.3060 -3.0883 0.5217 H 1 <0> 0.0851 38 H18 -0.3020 -2.7275 2.2663 H 1 <0> 0.0720 39 H19 -0.1122 -1.1636 3.1482 H 1 <0> 0.0711 40 H20 -0.4275 0.5528 2.8001 H 1 <0> 0.0624 41 H21 -1.8669 -1.8796 1.7528 H 1 <0> 0.0787 42 H22 -2.4784 -0.2335 2.0417 H 1 <0> 0.0625 43 H23 -2.6249 -1.9329 -0.6084 H 1 <0> 0.3737 44 H24 4.8273 -7.5401 -0.0255 H 1 <0> 0.3892 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 @MOLECULE ZINC03830764 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1378 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0457 3 C3 0.5998 -0.5504 -1.2956 C.3 1 <0> -0.0921 4 C4 2.1146 -0.3561 -1.3377 C.3 1 <0> -0.1145 5 C5 2.7261 -1.1285 -0.1670 C.3 1 <0> -0.0414 6 H1 2.4040 -2.1687 -0.2142 H 1 <0> 0.0840 7 C6 4.2273 -1.0709 -0.2102 C.ar 1 <0> -0.0765 8 C7 4.8523 -1.1796 -1.4452 C.ar 1 <0> -0.1018 9 C8 6.2269 -1.1419 -1.5424 C.ar 1 <0> -0.1472 10 C9 6.9926 -0.9947 -0.3946 C.ar 1 <0> 0.1017 11 C10 6.3692 -0.8831 0.8360 C.ar 1 <0> -0.1480 12 C11 4.9844 -0.9168 0.9322 C.ar 1 <0> -0.0587 13 C12 4.3756 -0.7669 2.3016 C.3 1 <0> -0.0816 14 C13 2.9088 -1.1960 2.3039 C.3 1 <0> -0.1115 15 C14 2.2211 -0.5028 1.1294 C.3 1 <0> -0.0702 16 H2 2.4975 0.5516 1.1318 H 1 <0> 0.0698 17 C15 0.7380 -0.5688 1.2330 C.3 1 <0> -0.0744 18 H3 0.4159 -0.0338 2.1264 H 1 <0> 0.0733 19 C16 0.2299 -2.0200 1.3172 C.3 1 <0> -0.1179 20 C17 -1.2698 -1.8977 0.9613 C.3 1 <0> -0.1592 21 C18 -1.4240 -0.5990 0.1481 C.3 1 <0> 0.1038 22 H4 -2.0690 0.1009 0.6792 H 1 <0> 0.0563 23 O1 -1.9692 -0.8888 -1.1406 O.3 1 <0> -0.5608 24 O2 8.3486 -0.9608 -0.4783 O.3 1 <0> -0.5003 25 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0601 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0592 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0545 28 H8 0.3746 -1.6142 -1.3715 H 1 <0> 0.0658 29 H9 0.1502 -0.0308 -2.1416 H 1 <0> 0.0665 30 H10 2.5090 -0.7406 -2.2783 H 1 <0> 0.0666 31 H11 2.3525 0.7034 -1.2439 H 1 <0> 0.0649 32 H12 4.2559 -1.2951 -2.3382 H 1 <0> 0.1276 33 H13 6.7054 -1.2268 -2.5069 H 1 <0> 0.1274 34 H14 6.9652 -0.7695 1.7295 H 1 <0> 0.1257 35 H15 4.9297 -1.3845 3.0085 H 1 <0> 0.0755 36 H16 4.4432 0.2762 2.6105 H 1 <0> 0.0769 37 H17 2.8422 -2.2783 2.1924 H 1 <0> 0.0682 38 H18 2.4384 -0.8926 3.2392 H 1 <0> 0.0702 39 H19 0.7462 -2.6501 0.5931 H 1 <0> 0.0707 40 H20 0.3541 -2.4123 2.3266 H 1 <0> 0.0673 41 H21 -1.5823 -2.7529 0.3621 H 1 <0> 0.0721 42 H22 -1.8663 -1.8412 1.8719 H 1 <0> 0.0666 43 H23 -2.8603 -1.2636 -1.1155 H 1 <0> 0.3753 44 H24 8.7133 -0.0731 -0.5966 H 1 <0> 0.3898 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 @MOLECULE ZINC00895240 14 13 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxybutan-2-one @ATOM 1 C1 -1.6590 2.4144 -1.3976 C.3 1 <0> -0.1825 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0687 3 H1 -1.2650 2.7289 0.6289 H 1 <0> 0.1141 4 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3237 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4487 6 C4 1.2804 1.9746 0.0004 C.3 1 <0> -0.1984 7 O2 -2.3611 1.0642 0.4798 O.3 1 <0> -0.5486 8 H2 -1.7294 1.5536 -2.0625 H 1 <0> 0.0649 9 H3 -2.6103 2.9465 -1.3902 H 1 <0> 0.0798 10 H4 -0.8722 3.0817 -1.7492 H 1 <0> 0.0756 11 H5 2.0492 1.3352 -0.0104 H 1 <0> 0.0749 12 H6 1.3211 2.6067 -0.8866 H 1 <0> 0.0958 13 H7 1.3381 2.5972 0.8933 H 1 <0> 0.0961 14 H8 -2.4800 0.2747 -0.0656 H 1 <0> 0.3846 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 @MOLECULE ZINC00895238 14 13 0 0 0 SMALL USER_CHARGES (3S)-3-hydroxybutan-2-one @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1823 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0682 3 H1 0.0008 0.0859 0.0024 H 1 <0> 0.1147 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.3237 5 O1 1.7187 2.5062 0.7387 O.2 1 <0> -0.4492 6 C4 2.4186 1.0074 -0.9385 C.3 1 <0> -0.1974 7 O2 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5481 8 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0760 9 H3 -1.7753 1.2154 -1.2238 H 1 <0> 0.0796 10 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0648 11 H5 1.9898 0.2811 -1.4758 H 1 <0> 0.0749 12 H6 2.7964 1.7800 -1.6082 H 1 <0> 0.0951 13 H7 3.2440 0.5925 -0.3601 H 1 <0> 0.0956 14 H8 -0.7322 2.5097 1.2555 H 1 <0> 0.3843 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 @MOLECULE ZINC04474414 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1574 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0826 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0746 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1165 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1176 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> -0.1445 7 C6 -3.9845 -1.9424 -2.5749 C.3 1 <0> 0.1248 8 C7 -3.0947 -2.4424 -3.7148 C.3 1 <0> -0.1420 9 C8 -5.2701 -2.7708 -2.5306 C.3 1 <0> -0.1801 10 O1 -4.3105 -0.5683 -2.7928 O.3 1 <0> -0.5593 11 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0713 12 H2 0.2964 -0.5317 2.1468 H 1 <0> 0.0705 13 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1188 14 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1170 15 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0593 16 H3 2.9173 -0.8768 3.1168 H 1 <0> 0.0836 17 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0508 18 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1078 19 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1186 20 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0898 21 C17 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0835 22 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1503 23 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1086 24 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0916 25 C21 9.2201 -0.6764 0.3277 C.3 1 <0> -0.1106 26 C22 9.6812 -1.0925 -1.0728 C.3 1 <0> 0.1086 27 H4 9.0062 -0.6699 -1.8170 H 1 <0> 0.0569 28 C23 9.6752 -2.6173 -1.1885 C.3 1 <0> -0.1111 29 C24 8.2372 -3.1388 -1.1015 C.3 1 <0> -0.0798 30 C25 7.6406 -2.6744 0.2166 C.2 1 <0> -0.0885 31 C26 6.9710 -3.5040 1.0166 C.2 1 <0> -0.1830 32 O2 11.0050 -0.6053 -1.3013 O.3 1 <0> -0.5675 33 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1522 34 H5 0.6390 1.5032 -0.1460 H 1 <0> 0.0643 35 H6 -0.8511 1.0844 -1.0249 H 1 <0> 0.0553 36 H7 -0.8703 1.2093 0.7506 H 1 <0> 0.0514 37 H8 -0.9603 -2.4481 0.2043 H 1 <0> 0.0612 38 H9 -1.8429 -1.0438 0.8502 H 1 <0> 0.0578 39 H10 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0703 40 H11 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0625 41 H12 -2.9908 -3.1336 -1.0800 H 1 <0> 0.0691 42 H13 -3.8734 -1.7292 -0.4341 H 1 <0> 0.0625 43 H14 -2.8460 -3.4905 -3.5486 H 1 <0> 0.0683 44 H15 -3.6254 -2.3405 -4.6614 H 1 <0> 0.0606 45 H16 -2.1789 -1.8522 -3.7464 H 1 <0> 0.0659 46 H17 -5.9039 -2.4146 -1.7185 H 1 <0> 0.0572 47 H18 -5.8008 -2.6690 -3.4772 H 1 <0> 0.0634 48 H19 -5.0214 -3.8190 -2.3644 H 1 <0> 0.0651 49 H20 -4.8739 -0.1843 -2.1071 H 1 <0> 0.3741 50 H21 0.8733 -2.7613 2.2496 H 1 <0> 0.0620 51 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0666 52 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0634 53 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0707 54 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0707 55 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0617 56 H27 3.7382 2.0409 0.4879 H 1 <0> 0.0680 57 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0614 58 H29 5.6665 1.4673 1.7871 H 1 <0> 0.0700 59 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0696 60 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1294 61 H32 7.0129 0.5328 1.3246 H 1 <0> 0.1187 62 H33 9.1810 0.4109 0.3935 H 1 <0> 0.0716 63 H34 9.9137 -1.0651 1.0733 H 1 <0> 0.0830 64 H35 10.1094 -2.9098 -2.1445 H 1 <0> 0.0743 65 H36 10.2652 -3.0445 -0.3778 H 1 <0> 0.0713 66 H37 7.6525 -2.7440 -1.9324 H 1 <0> 0.0766 67 H38 8.2389 -4.2281 -1.1380 H 1 <0> 0.0776 68 H39 6.5576 -3.1415 1.9462 H 1 <0> 0.1073 69 H40 6.8418 -4.5387 0.7353 H 1 <0> 0.1032 70 H41 11.0846 0.3569 -1.2483 H 1 <0> 0.3789 71 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0612 72 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0615 73 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0538 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 49 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 52 1 35 14 53 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 33 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 56 1 46 19 57 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 2 51 22 23 1 52 22 60 1 53 23 24 2 54 23 61 1 55 24 30 1 56 24 25 1 57 25 26 1 58 25 62 1 59 25 63 1 60 26 27 1 61 26 28 1 62 26 32 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 66 1 68 29 67 1 69 30 31 2 70 31 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 @MOLECULE ZINC01531046 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1191 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1191 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0924 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1829 5 C5 -2.8264 -2.5851 0.0152 C.2 1 <0> 0.4888 6 O1 -3.7637 -1.8055 0.0283 O.co2 1 <0> -0.7006 7 O2 -3.0329 -3.7867 0.0107 O.co2 1 <0> -0.7162 8 C6 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0924 9 C7 1.3960 3.5852 0.0080 C.3 1 <0> -0.1829 10 C8 2.8098 4.1068 -0.0027 C.2 1 <0> 0.4888 11 O3 3.7471 3.3272 -0.0159 O.co2 1 <0> -0.7006 12 O4 3.0163 5.3084 0.0018 O.co2 1 <0> -0.7162 13 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0526 14 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0526 15 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0526 16 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0526 17 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0549 18 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0549 19 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0537 20 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0537 21 H9 1.9439 1.6943 0.8826 H 1 <0> 0.0550 22 H10 1.9269 1.7038 -0.8972 H 1 <0> 0.0549 23 H11 0.8688 3.9463 -0.8751 H 1 <0> 0.0537 24 H12 0.8858 3.9367 0.9048 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 2 15 5 7 1 16 8 9 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 11 2 23 10 12 1 @MOLECULE ZINC05356858 31 30 0 0 0 SMALL USER_CHARGES 3-(1,2,4-trihydroxy-3,3-dimethyl-butylidene)aminopropanoic acid @ATOM 1 C1 0.6366 -0.7748 1.2471 C.3 1 <0> -0.1528 2 C2 0.0238 -0.0724 0.0339 C.3 1 <0> -0.0856 3 C3 -1.4445 -0.4802 -0.1037 C.3 1 <0> -0.1333 4 C4 0.1168 1.4432 0.2212 C.3 1 <0> 0.0870 5 O1 -0.5953 1.8219 1.4009 O.3 1 <0> -0.5695 6 C5 0.7862 -0.4779 -1.2291 C.3 1 <0> 0.1687 7 H1 0.2917 -0.0549 -2.1036 H 1 <0> 0.1273 8 C6 2.1991 0.0403 -1.1511 C.2 1 <0> 0.2684 9 N1 2.6731 0.7678 -2.1057 N.2 1 <0> -0.4974 10 C7 4.0800 1.1759 -2.0863 C.3 1 <0> 0.0517 11 C8 4.8062 0.5599 -3.2838 C.3 1 <0> -0.1467 12 C9 6.2534 0.9797 -3.2639 C.2 1 <0> 0.4624 13 O2 6.6621 1.6978 -2.3823 O.co2 1 <0> -0.6399 14 O3 2.9685 -0.2563 -0.0832 O.3 1 <0> -0.5281 15 O4 0.8067 -1.9028 -1.3363 O.3 1 <0> -0.5430 16 H2 0.6403 -1.8519 1.0799 H 1 <0> 0.0499 17 H3 1.6592 -0.4259 1.3908 H 1 <0> 0.0841 18 H4 0.0468 -0.5471 2.1351 H 1 <0> 0.0626 19 H5 -2.0047 -0.1168 0.7578 H 1 <0> 0.0646 20 H6 -1.8579 -0.0474 -1.0147 H 1 <0> 0.0528 21 H7 -1.5168 -1.5667 -0.1522 H 1 <0> 0.0596 22 H8 1.1628 1.7337 0.3193 H 1 <0> 0.0520 23 H9 -0.3198 1.9436 -0.6431 H 1 <0> 0.0469 24 H10 -0.5787 2.7716 1.5825 H 1 <0> 0.3781 25 H11 4.1439 2.2626 -2.1423 H 1 <0> 0.0903 26 H12 4.5454 0.8316 -1.1628 H 1 <0> 0.0578 27 H13 4.7423 -0.5267 -3.2279 H 1 <0> 0.0604 28 H14 4.3407 0.9042 -4.2074 H 1 <0> 0.0732 29 H15 3.5378 -1.0274 -0.2107 H 1 <0> 0.3931 30 H16 1.2329 -2.3472 -0.5907 H 1 <0> 0.3755 31 O5 7.0885 0.5558 -4.2255 O.co2 1 <0> -0.7702 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 24 1 15 6 7 1 16 6 8 1 17 6 15 1 18 8 9 2 19 8 14 1 20 9 10 1 21 10 11 1 22 10 25 1 23 10 26 1 24 11 12 1 25 11 27 1 26 11 28 1 27 12 13 2 28 12 31 1 29 14 29 1 30 15 30 1 @MOLECULE ZINC01531045 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1178 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1178 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1204 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0930 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1834 6 C6 -2.8275 -4.0999 0.0070 C.2 1 <0> 0.4883 7 O1 -1.7635 -4.6951 -0.0063 O.co2 1 <0> -0.7002 8 O2 -3.8750 -4.7238 0.0137 O.co2 1 <0> -0.7142 9 C7 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1204 10 C8 1.3960 3.5852 0.0080 C.3 1 <0> -0.0930 11 C9 2.8313 4.1148 -0.0029 C.3 1 <0> -0.1834 12 C10 2.8109 5.6216 0.0054 C.2 1 <0> 0.4883 13 O3 1.7469 6.2168 0.0188 O.co2 1 <0> -0.7002 14 O4 3.8584 6.2455 -0.0012 O.co2 1 <0> -0.7142 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0573 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0573 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0573 19 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0532 20 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0532 21 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0561 22 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0561 23 H9 -3.3581 -2.2415 0.9121 H 1 <0> 0.0538 24 H10 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0538 25 H11 1.9439 1.6943 0.8826 H 1 <0> 0.0532 26 H12 1.9269 1.7038 -0.8972 H 1 <0> 0.0532 27 H13 0.8688 3.9463 -0.8751 H 1 <0> 0.0561 28 H14 0.8858 3.9367 0.9048 H 1 <0> 0.0561 29 H15 3.3585 3.7537 0.8802 H 1 <0> 0.0538 30 H16 3.3415 3.7632 -0.8997 H 1 <0> 0.0538 @BOND 1 1 2 1 2 1 9 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 2 18 6 8 1 19 9 10 1 20 9 25 1 21 9 26 1 22 10 11 1 23 10 27 1 24 10 28 1 25 11 12 1 26 11 29 1 27 11 30 1 28 12 13 2 29 12 14 1 @MOLECULE ZINC05112606 14 13 0 0 0 SMALL USER_CHARGES (2Z,4E)-2-chlorohexa-2,4-dienedioic acid @ATOM 1 C1 1.2428 1.8236 -0.0000 C.2 1 <0> -0.1122 2 C2 2.4229 1.1635 -0.0148 C.2 1 <0> -0.1656 3 C3 3.6828 1.9139 -0.0228 C.2 1 <0> 0.4799 4 O1 3.6663 3.1295 -0.0161 O.co2 1 <0> -0.6376 5 C4 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0969 6 C5 -1.1929 1.7361 0.0171 C.2 1 <0> -0.0890 7 C6 -2.4556 0.9840 0.0190 C.2 1 <0> 0.4970 8 O2 -2.4391 -0.2312 0.0124 O.co2 1 <0> -0.6271 9 Cl1 -1.2165 3.4719 0.0267 Cl 1 <0> -0.0961 10 H1 1.2282 2.9035 0.0059 H 1 <0> 0.1268 11 H2 2.4375 0.0836 -0.0208 H 1 <0> 0.1033 12 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1382 13 O3 4.8598 1.2556 -0.0376 O.co2 1 <0> -0.7750 14 O4 -3.6324 1.6423 0.0282 O.co2 1 <0> -0.7456 @BOND 1 1 2 2 2 1 5 1 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 13 1 8 5 6 2 9 5 12 1 10 6 7 1 11 6 9 1 12 7 8 2 13 7 14 1 @MOLECULE ZINC00895216 10 10 0 0 0 SMALL USER_CHARGES pyrimidine @ATOM 1 C1 2.3374 0.0444 -0.0201 C.ar 1 <0> -0.2285 2 C2 1.1476 -0.6665 -0.0125 C.ar 1 <0> 0.1470 3 N1 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5223 4 C3 -0.0158 1.3137 0.0093 C.ar 1 <0> 0.2934 5 N2 1.0953 2.0225 0.0025 N.ar 1 <0> -0.5223 6 C4 2.2780 1.4290 -0.0121 C.ar 1 <0> 0.1470 7 H1 3.2878 -0.4684 -0.0316 H 1 <0> 0.1496 8 H2 1.1553 -1.7465 -0.0180 H 1 <0> 0.1694 9 H3 -0.9663 1.8265 0.0165 H 1 <0> 0.1974 10 H4 3.1847 2.0157 -0.0173 H 1 <0> 0.1694 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 6 10 1 @MOLECULE ZINC03861538 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1219 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1191 3 C3 0.0218 -0.6651 1.1328 C.2 1 <0> -0.1974 4 C4 -0.0002 -0.7505 -1.3071 C.3 1 <0> -0.0541 5 H1 0.0162 -1.8236 -1.1170 H 1 <0> 0.0764 6 C5 -1.2586 -0.3874 -2.1055 C.3 1 <0> -0.1089 7 C6 -1.3247 -1.2881 -3.3408 C.3 1 <0> -0.0793 8 C7 -0.0067 -1.2789 -4.0584 C.2 1 <0> -0.1459 9 C8 1.1039 -0.8751 -3.5300 C.2 1 <0> -0.1316 10 C9 1.2296 -0.3545 -2.1271 C.3 1 <0> -0.0836 11 C10 0.0260 -1.7707 -5.4825 C.3 1 <0> 0.1090 12 O1 1.3605 -1.6833 -5.9861 O.3 1 <0> -0.5718 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0673 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0642 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0627 16 H5 0.0364 -1.7450 1.1269 H 1 <0> 0.0962 17 H6 0.0234 -0.1302 2.0711 H 1 <0> 0.0975 18 H7 -2.1428 -0.5467 -1.4882 H 1 <0> 0.0687 19 H8 -1.2075 0.6563 -2.4154 H 1 <0> 0.0675 20 H9 -1.5614 -2.3067 -3.0331 H 1 <0> 0.0730 21 H10 -2.1037 -0.9252 -4.0113 H 1 <0> 0.0721 22 H11 1.9976 -0.9186 -4.1348 H 1 <0> 0.1200 23 H12 1.3115 0.7321 -2.1539 H 1 <0> 0.0765 24 H13 2.1233 -0.7707 -1.6622 H 1 <0> 0.0728 25 H14 -0.3080 -2.8077 -5.5165 H 1 <0> 0.0540 26 H15 -0.6342 -1.1560 -6.0944 H 1 <0> 0.0542 27 H16 1.4564 -1.9841 -6.9001 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 3 16 1 8 3 17 1 9 4 5 1 10 4 10 1 11 4 6 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 2 19 8 11 1 20 9 10 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 @MOLECULE ZINC00895212 9 8 0 0 0 SMALL USER_CHARGES malonic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.1991 2 C2 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4594 3 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6012 4 C3 2.6741 3.5412 -0.0045 C.2 1 <0> 0.4594 5 O2 3.5613 2.7211 -0.0173 O.co2 1 <0> -0.6011 6 H1 0.7271 3.4820 -0.8762 H 1 <0> 0.0598 7 H2 0.7441 3.4725 0.9036 H 1 <0> 0.0598 8 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.8185 9 O4 2.9704 4.8504 -0.0003 O.co2 1 <0> -0.8186 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 8 1 7 4 5 2 8 4 9 1 @MOLECULE ZINC01531036 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1180 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1190 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0937 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1826 5 C5 -2.8264 -2.5851 0.0152 C.2 1 <0> 0.4881 6 O1 -3.7637 -1.8055 0.0283 O.co2 1 <0> -0.6991 7 O2 -3.0329 -3.7867 0.0107 O.co2 1 <0> -0.7156 8 C6 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1190 9 C7 1.3960 3.5852 0.0080 C.3 1 <0> -0.0937 10 C8 2.8313 4.1148 -0.0029 C.3 1 <0> -0.1826 11 C9 2.8109 5.6216 0.0054 C.2 1 <0> 0.4881 12 O3 1.7469 6.2168 0.0188 O.co2 1 <0> -0.6991 13 O4 3.8584 6.2455 -0.0012 O.co2 1 <0> -0.7156 14 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0583 15 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0583 16 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0516 17 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0516 18 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0566 19 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0566 20 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0531 21 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0531 22 H9 1.9439 1.6943 0.8826 H 1 <0> 0.0516 23 H10 1.9269 1.7038 -0.8972 H 1 <0> 0.0515 24 H11 0.8688 3.9463 -0.8751 H 1 <0> 0.0566 25 H12 0.8858 3.9367 0.9048 H 1 <0> 0.0566 26 H13 3.3585 3.7537 0.8802 H 1 <0> 0.0531 27 H14 3.3415 3.7632 -0.8997 H 1 <0> 0.0532 @BOND 1 1 2 1 2 1 8 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 2 15 5 7 1 16 8 9 1 17 8 22 1 18 8 23 1 19 9 10 1 20 9 24 1 21 9 25 1 22 10 11 1 23 10 26 1 24 10 27 1 25 11 12 2 26 11 13 1 @MOLECULE ZINC02146885 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0283 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3146 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.0759 4 C3 -2.3743 0.0994 0.0195 C.ar 1 <0> -0.1904 5 C4 -3.5965 -0.5465 0.0272 C.ar 1 <0> -0.0855 6 C5 -3.6519 -1.9279 0.0261 C.ar 1 <0> -0.0374 7 C6 -2.4852 -2.6694 0.0172 C.ar 1 <0> -0.1029 8 C7 -1.2569 -2.0283 0.0032 C.ar 1 <0> 0.0735 9 O2 -0.1083 -2.7563 -0.0116 O.3 1 <0> -0.4876 10 C8 -4.9869 -2.6268 0.0350 C.3 1 <0> -0.1557 11 C9 -5.4423 -2.8582 -1.3828 C.2 1 <0> 0.4954 12 O3 -4.7472 -2.4897 -2.3142 O.co2 1 <0> -0.6860 13 O4 -6.5059 -3.4140 -1.5984 O.co2 1 <0> -0.7027 14 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0938 15 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0528 16 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0505 17 H4 -2.3338 1.1787 0.0211 H 1 <0> 0.1251 18 H5 -4.5102 0.0294 0.0345 H 1 <0> 0.1214 19 H6 -2.5312 -3.7485 0.0167 H 1 <0> 0.1292 20 H7 0.2323 -2.9716 0.8674 H 1 <0> 0.3767 21 H8 -4.8923 -3.5844 0.5471 H 1 <0> 0.0700 22 H9 -5.7178 -2.0075 0.5549 H 1 <0> 0.0704 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 1 19 10 21 1 20 10 22 1 21 11 12 2 22 11 13 1 @MOLECULE ZINC01531008 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0459 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0830 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1098 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0524 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1037 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0688 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1163 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0089 9 H4 -3.4617 -2.3156 0.4791 H 1 <0> 0.0949 10 C6 -2.7852 -4.0915 -0.4918 C.2 1 <0> 0.4797 11 O1 -2.4555 -4.7780 0.4603 O.co2 1 <0> -0.6944 12 O2 -3.0835 -4.6192 -1.5497 O.co2 1 <0> -0.6871 13 O3 -3.3476 -2.0213 -1.5627 O.3 1 <0> -0.5387 14 O4 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5411 15 O5 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5326 16 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5413 17 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5662 18 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0627 19 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0458 20 H7 -2.8293 -2.2255 -2.3531 H 1 <0> 0.3594 21 H8 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3586 22 H9 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3669 23 H10 0.1188 -0.2046 2.0138 H 1 <0> 0.3697 24 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 20 1 20 14 21 1 21 15 22 1 22 16 23 1 23 17 24 1 @MOLECULE ZINC00895149 18 17 0 0 0 SMALL USER_CHARGES (2R,3R)-1,4-bis-sulfanylbutane-2,3-diol @ATOM 1 C1 3.4677 5.2389 -0.1286 C.3 1 <0> -0.1029 2 C2 3.3423 3.7187 -0.0099 C.3 1 <0> 0.0985 3 H1 3.8133 3.3865 0.9153 H 1 <0> 0.1222 4 C3 1.8630 3.3284 0.0021 C.3 1 <0> 0.0985 5 H2 1.3891 3.7278 0.8988 H 1 <0> 0.1222 6 C4 1.7378 1.8035 -0.0048 C.3 1 <0> -0.1029 7 S1 -0.0162 1.3408 0.0094 S.3 1 <0> -0.2259 8 O1 1.2195 3.8645 -1.1557 O.3 1 <0> -0.5418 9 O2 3.9894 3.0990 -1.1231 O.3 1 <0> -0.5418 10 S2 5.2216 5.7017 -0.1429 S.3 1 <0> -0.2259 11 H3 2.9967 5.5712 -1.0538 H 1 <0> 0.0954 12 H4 2.9741 5.7117 0.7205 H 1 <0> 0.0957 13 H5 2.2286 1.3946 0.8783 H 1 <0> 0.0958 14 H6 2.2116 1.4042 -0.9016 H 1 <0> 0.0954 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0841 16 H8 1.5903 3.5516 -1.9921 H 1 <0> 0.3747 17 H9 3.6212 3.3494 -1.9814 H 1 <0> 0.3747 18 H10 5.2036 7.0424 -0.2493 H 1 <0> 0.0841 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 10 18 1 @MOLECULE ZINC12494765 45 47 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[3-[(2S)-1-methyl-5-oxo-pyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -1.6478 2.3456 -0.5358 C.3 1 <0> 0.0876 2 N1 -0.4363 1.5765 -0.2412 N.am 1 <0> -0.6204 3 C2 0.8981 2.1646 -0.0757 C.3 1 <0> 0.1755 4 H1 0.8417 3.0596 0.5439 H 1 <0> 0.1180 5 C3 1.7424 1.0793 0.6284 C.3 1 <0> -0.1271 6 C4 1.0081 -0.2144 0.2064 C.3 1 <0> -0.1625 7 C5 -0.4030 0.2409 -0.0935 C.2 1 <0> 0.5141 8 O1 -1.3645 -0.4925 -0.1867 O.2 1 <0> -0.5093 9 C6 1.4921 2.4966 -1.4203 C.ar 1 <0> -0.1189 10 C7 1.3022 1.6482 -2.5006 C.ar 1 <0> 0.0087 11 C8 1.8672 1.9939 -3.7184 C.ar 1 <0> -0.1213 12 C9 2.5959 3.1645 -3.8147 C.ar 1 <0> 0.1379 13 N2 2.7560 3.9475 -2.7660 N.ar 1 <0> -0.3515 14 C10 2.2282 3.6531 -1.5937 C.ar 1 <0> 0.1176 15 C11 3.5348 5.1801 -2.9083 C.3 1 <0> 0.2557 16 H2 3.0033 5.8726 -3.5610 H 1 <0> 0.1783 17 C12 3.7298 5.8226 -1.5324 C.3 1 <0> 0.0728 18 H3 4.2743 6.7605 -1.6422 H 1 <0> 0.1345 19 C13 4.5294 4.8679 -0.6405 C.3 1 <0> 0.0670 20 H4 3.9636 3.9488 -0.4885 H 1 <0> 0.0725 21 C14 5.8610 4.5428 -1.3242 C.3 1 <0> 0.0629 22 H5 6.4127 3.8206 -0.7224 H 1 <0> 0.0903 23 C15 5.5837 3.9498 -2.7081 C.3 1 <0> -0.0061 24 H6 5.0311 3.0165 -2.5998 H 1 <0> 0.0683 25 O2 4.8106 4.8750 -3.4752 O.3 1 <0> -0.2973 26 C16 6.8896 3.6819 -3.4110 C.2 1 <0> 0.4687 27 O3 7.1729 4.2944 -4.4133 O.co2 1 <0> -0.5890 28 O4 6.6325 5.7377 -1.4626 O.3 1 <0> -0.5459 29 O5 4.7794 5.4896 0.6217 O.3 1 <0> -0.5436 30 O6 2.4549 6.0758 -0.9386 O.3 1 <0> -0.5592 31 H7 -2.4984 1.6684 -0.6129 H 1 <0> 0.0910 32 H8 -1.8262 3.0633 0.2649 H 1 <0> 0.0701 33 H9 -1.5203 2.8775 -1.4787 H 1 <0> 0.0605 34 H10 1.7173 1.2067 1.7106 H 1 <0> 0.1051 35 H11 2.7685 1.0830 0.2609 H 1 <0> 0.0980 36 H12 1.0104 -0.9377 1.0219 H 1 <0> 0.1163 37 H13 1.4679 -0.6433 -0.6840 H 1 <0> 0.1083 38 H14 0.7280 0.7395 -2.3957 H 1 <0> 0.1645 39 H15 1.7393 1.3569 -4.5811 H 1 <0> 0.1869 40 H16 3.0396 3.4408 -4.7598 H 1 <0> 0.2107 41 H17 2.3767 4.3216 -0.7585 H 1 <0> 0.2340 42 H18 7.4884 5.6056 -1.8926 H 1 <0> 0.3982 43 H19 5.2885 4.9427 1.2355 H 1 <0> 0.3963 44 H20 2.5028 6.4833 -0.0630 H 1 <0> 0.4109 45 O7 7.7380 2.7631 -2.9236 O.co2 1 <0> -0.7292 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 13 15 1 27 14 41 1 28 15 16 1 29 15 25 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 30 1 34 19 20 1 35 19 21 1 36 19 29 1 37 21 22 1 38 21 23 1 39 21 28 1 40 23 24 1 41 23 25 1 42 23 26 1 43 26 27 2 44 26 45 1 45 28 42 1 46 29 43 1 47 30 44 1 @MOLECULE ZINC00895089 12 11 0 0 0 SMALL USER_CHARGES 3-oxobutanoic acid @ATOM 1 C1 3.0068 5.0110 0.0003 C.3 1 <0> -0.1932 2 C2 2.6741 3.5412 -0.0045 C.2 1 <0> 0.3380 3 O1 3.5608 2.7215 -0.0173 O.2 1 <0> -0.4171 4 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.2106 5 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4550 6 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6068 7 H1 2.1609 5.5442 0.0113 H 1 <0> 0.0670 8 H2 3.5966 5.2472 0.8859 H 1 <0> 0.0808 9 H3 3.5796 5.2568 -0.8939 H 1 <0> 0.0805 10 H4 0.7691 3.4500 -0.8033 H 1 <0> 0.0886 11 H5 0.7441 3.4725 0.9036 H 1 <0> 0.0956 12 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7777 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 6 2 11 5 12 1 @MOLECULE ZINC03924790 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1576 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0824 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0747 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1164 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1177 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> -0.1445 7 C6 -3.9845 -1.9424 -2.5749 C.3 1 <0> 0.1248 8 C7 -3.0947 -2.4424 -3.7148 C.3 1 <0> -0.1420 9 C8 -5.2701 -2.7708 -2.5306 C.3 1 <0> -0.1801 10 O1 -4.3105 -0.5683 -2.7928 O.3 1 <0> -0.5592 11 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0714 12 H2 0.2964 -0.5317 2.1468 H 1 <0> 0.0705 13 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1188 14 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1165 15 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0597 16 H3 2.9173 -0.8768 3.1168 H 1 <0> 0.0836 17 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0506 18 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1080 19 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1187 20 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0899 21 C17 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0822 22 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1498 23 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1087 24 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0828 25 C21 9.2201 -0.6764 0.3277 C.3 1 <0> -0.1117 26 C22 9.6812 -1.0925 -1.0728 C.3 1 <0> 0.1118 27 H4 9.0062 -0.6699 -1.8170 H 1 <0> 0.0672 28 C23 9.6752 -2.6173 -1.1885 C.3 1 <0> -0.1050 29 C24 8.2372 -3.1388 -1.1015 C.3 1 <0> 0.1475 30 H5 8.2389 -4.2281 -1.1380 H 1 <0> 0.0689 31 C25 7.6406 -2.6744 0.2166 C.2 1 <0> -0.1255 32 C26 6.9710 -3.5040 1.0166 C.2 1 <0> -0.1653 33 O2 7.4709 -2.6219 -2.1913 O.3 1 <0> -0.5543 34 O3 11.0050 -0.6053 -1.3013 O.3 1 <0> -0.5687 35 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1519 36 H6 0.6390 1.5032 -0.1460 H 1 <0> 0.0644 37 H7 -0.8511 1.0844 -1.0249 H 1 <0> 0.0555 38 H8 -0.8703 1.2093 0.7506 H 1 <0> 0.0514 39 H9 -0.9603 -2.4481 0.2043 H 1 <0> 0.0610 40 H10 -1.8429 -1.0438 0.8502 H 1 <0> 0.0578 41 H11 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0704 42 H12 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0626 43 H13 -2.9908 -3.1336 -1.0800 H 1 <0> 0.0690 44 H14 -3.8734 -1.7292 -0.4341 H 1 <0> 0.0625 45 H15 -2.8460 -3.4905 -3.5486 H 1 <0> 0.0682 46 H16 -3.6254 -2.3405 -4.6614 H 1 <0> 0.0606 47 H17 -2.1789 -1.8522 -3.7464 H 1 <0> 0.0659 48 H18 -5.9039 -2.4146 -1.7185 H 1 <0> 0.0571 49 H19 -5.8008 -2.6690 -3.4772 H 1 <0> 0.0634 50 H20 -5.0214 -3.8190 -2.3644 H 1 <0> 0.0650 51 H21 -4.8739 -0.1843 -2.1071 H 1 <0> 0.3741 52 H22 0.8733 -2.7613 2.2496 H 1 <0> 0.0620 53 H23 1.0027 -2.8361 0.4689 H 1 <0> 0.0667 54 H24 3.2015 -3.0812 2.1585 H 1 <0> 0.0629 55 H25 3.3223 -2.4155 0.4963 H 1 <0> 0.0702 56 H26 1.4308 1.9763 1.3745 H 1 <0> 0.0708 57 H27 2.0299 1.2965 2.9118 H 1 <0> 0.0616 58 H28 3.7382 2.0409 0.4879 H 1 <0> 0.0684 59 H29 3.6301 2.9660 1.9980 H 1 <0> 0.0615 60 H30 5.6665 1.4673 1.7871 H 1 <0> 0.0702 61 H31 4.6906 1.2178 3.2509 H 1 <0> 0.0696 62 H32 5.3457 -2.1359 1.0538 H 1 <0> 0.1268 63 H33 7.0129 0.5328 1.3246 H 1 <0> 0.1190 64 H34 9.1810 0.4109 0.3935 H 1 <0> 0.0725 65 H35 9.9137 -1.0651 1.0733 H 1 <0> 0.0822 66 H36 10.1094 -2.9098 -2.1445 H 1 <0> 0.0814 67 H37 10.2652 -3.0445 -0.3778 H 1 <0> 0.0836 68 H38 6.5576 -3.1415 1.9462 H 1 <0> 0.1117 69 H39 6.8418 -4.5387 0.7353 H 1 <0> 0.1052 70 H40 6.5489 -2.9133 -2.1969 H 1 <0> 0.3793 71 H41 11.0846 0.3569 -1.2483 H 1 <0> 0.3793 72 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0613 73 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0618 74 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 51 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 52 1 32 13 53 1 33 14 15 1 34 14 54 1 35 14 55 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 35 1 41 18 19 1 42 18 56 1 43 18 57 1 44 19 20 1 45 19 58 1 46 19 59 1 47 20 21 1 48 20 60 1 49 20 61 1 50 21 22 2 51 22 23 1 52 22 62 1 53 23 24 2 54 23 63 1 55 24 31 1 56 24 25 1 57 25 26 1 58 25 64 1 59 25 65 1 60 26 27 1 61 26 28 1 62 26 34 1 63 28 29 1 64 28 66 1 65 28 67 1 66 29 30 1 67 29 31 1 68 29 33 1 69 31 32 2 70 32 68 1 71 32 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC12494774 45 47 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-1-methyl-5-oxo-pyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 4.3784 0.9853 2.1233 C.3 1 <0> 0.0878 2 N1 4.6243 1.5708 0.8031 N.am 1 <0> -0.6253 3 C2 3.5965 2.2191 -0.0198 C.3 1 <0> 0.1776 4 H1 3.3972 3.2253 0.3490 H 1 <0> 0.1111 5 C3 4.1856 2.2797 -1.4466 C.3 1 <0> -0.1272 6 C4 5.7052 2.2593 -1.1613 C.3 1 <0> -0.1555 7 C5 5.8206 1.5829 0.1870 C.2 1 <0> 0.5189 8 O1 6.8430 1.1204 0.6469 O.2 1 <0> -0.5102 9 C6 2.3305 1.4016 -0.0126 C.ar 1 <0> -0.1111 10 C7 2.3893 0.0161 -0.0206 C.ar 1 <0> 0.0089 11 C8 1.1992 -0.6948 -0.0131 C.ar 1 <0> -0.1214 12 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1538 13 N2 -0.0158 1.3143 0.0093 N.ar 1 <0> -0.3202 14 C10 1.0964 2.0231 0.0025 C.ar 1 <0> 0.1515 15 C11 -1.3050 2.0102 0.0191 C.3 1 <0> 0.2630 16 H2 -1.1844 3.0049 -0.4100 H 1 <0> 0.1291 17 C12 -1.8079 2.1329 1.4598 C.3 1 <0> 0.0801 18 H3 -1.8900 1.1404 1.9028 H 1 <0> 0.0975 19 C13 -3.1833 2.8073 1.4565 C.3 1 <0> 0.0903 20 H4 -3.0927 3.8183 1.0593 H 1 <0> 0.0862 21 C14 -4.1364 1.9940 0.5753 C.3 1 <0> 0.0575 22 H5 -5.1021 2.4967 0.5228 H 1 <0> 0.0935 23 C15 -3.5435 1.8767 -0.8312 C.3 1 <0> 0.0210 24 H6 -3.4524 2.8697 -1.2713 H 1 <0> 0.0872 25 O2 -2.2521 1.2696 -0.7533 O.3 1 <0> -0.3373 26 C16 -4.4468 1.0280 -1.6885 C.2 1 <0> 0.4720 27 O3 -4.0572 -0.0361 -2.1077 O.co2 1 <0> -0.5981 28 O4 -4.3056 0.6891 1.1326 O.3 1 <0> -0.5521 29 O5 -3.6942 2.8616 2.7900 O.3 1 <0> -0.5513 30 O6 -0.8909 2.9222 2.2202 O.3 1 <0> -0.5667 31 H7 4.1008 -0.0627 2.0100 H 1 <0> 0.0574 32 H8 5.2827 1.0584 2.7274 H 1 <0> 0.0857 33 H9 3.5686 1.5246 2.6148 H 1 <0> 0.0739 34 H10 3.8864 1.4085 -2.0294 H 1 <0> 0.0901 35 H11 3.8955 3.2021 -1.9496 H 1 <0> 0.1063 36 H12 6.2288 1.6823 -1.9236 H 1 <0> 0.1122 37 H13 6.0980 3.2749 -1.1134 H 1 <0> 0.1144 38 H14 3.3397 -0.4968 -0.0328 H 1 <0> 0.1701 39 H15 1.2074 -1.7748 -0.0193 H 1 <0> 0.1877 40 H16 -0.9294 -0.5505 0.0076 H 1 <0> 0.2140 41 H17 1.0420 3.1017 0.0087 H 1 <0> 0.2051 42 H18 -4.8945 0.1167 0.6221 H 1 <0> 0.3951 43 H19 -4.5669 3.2719 2.8604 H 1 <0> 0.3962 44 H20 -1.1474 3.0415 3.1448 H 1 <0> 0.4074 45 O7 -5.6843 1.4543 -1.9863 O.co2 1 <0> -0.7261 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 13 15 1 27 14 41 1 28 15 16 1 29 15 25 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 30 1 34 19 20 1 35 19 21 1 36 19 29 1 37 21 22 1 38 21 23 1 39 21 28 1 40 23 24 1 41 23 25 1 42 23 26 1 43 26 27 2 44 26 45 1 45 28 42 1 46 29 43 1 47 30 44 1 @MOLECULE ZINC00085744 28 28 0 0 0 SMALL USER_CHARGES 2-amino-3-(4-hydroxy-3-methoxy-phenyl)-propanoic acid @ATOM 1 C1 -3.4530 -5.5246 -1.8878 C.3 1 <0> 0.0224 2 O1 -4.6700 -4.8026 -1.6887 O.3 1 <0> -0.3031 3 C2 -4.5691 -3.4569 -1.5208 C.ar 1 <0> 0.1121 4 C3 -3.3265 -2.8445 -1.5521 C.ar 1 <0> -0.2204 5 C4 -3.2252 -1.4771 -1.3760 C.ar 1 <0> -0.0794 6 C5 -4.3626 -0.7162 -1.1790 C.ar 1 <0> -0.1236 7 C6 -5.6058 -1.3203 -1.1516 C.ar 1 <0> -0.0954 8 C7 -5.7139 -2.6912 -1.3221 C.ar 1 <0> 0.0816 9 O2 -6.9361 -3.2869 -1.2958 O.3 1 <0> -0.4856 10 C8 -1.8725 -0.8134 -1.4051 C.3 1 <0> -0.0872 11 C9 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0104 12 H1 -2.0013 -0.2884 0.6802 H 1 <0> 0.1406 13 C10 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4577 14 O3 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6144 15 H2 -3.6751 -6.5850 -2.0079 H 1 <0> 0.1068 16 H3 -2.9533 -5.1545 -2.7830 H 1 <0> 0.0595 17 H4 -2.8023 -5.3851 -1.0246 H 1 <0> 0.0524 18 H5 -2.4367 -3.4360 -1.7099 H 1 <0> 0.1323 19 H6 -4.2798 0.3523 -1.0460 H 1 <0> 0.1397 20 H7 -6.4928 -0.7237 -0.9975 H 1 <0> 0.1436 21 H8 -7.3642 -3.3447 -2.1609 H 1 <0> 0.3928 22 H9 -1.9749 0.2037 -1.7833 H 1 <0> 0.1246 23 H10 -1.2049 -1.3777 -2.0562 H 1 <0> 0.0938 24 H11 -0.3884 -2.6194 -0.1309 H 1 <0> 0.4327 25 H12 -0.7201 -2.1516 1.4302 H 1 <0> 0.4347 26 O4 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.6985 27 N1 -1.0662 -2.1561 0.4721 N.4 1 <0> -0.6279 28 H13 -1.9528 -2.6729 0.4386 H 1 <0> 0.4185 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 1 22 11 13 1 23 11 27 1 24 13 14 2 25 13 26 1 26 24 27 1 27 25 27 1 28 27 28 1 @MOLECULE ZINC01530935 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1289 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1071 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2569 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2254 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1738 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4703 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.1948 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4764 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4173 10 O1 -2.3090 1.2507 2.1745 O.2 1 <0> -0.7642 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0980 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5603 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4290 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0776 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1229 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0718 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1248 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0487 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0261 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.4073 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2669 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> 0.0472 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> -0.1251 24 C17 -0.0171 -0.7883 -6.0723 C.3 1 <0> 0.0649 25 O3 -0.0350 0.0624 -7.2203 O.3 1 <0> -0.3878 26 C18 -0.0312 -0.6404 -8.4646 C.3 1 <0> 0.0302 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0978 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1009 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0950 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1894 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2183 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1589 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1547 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1326 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1406 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1393 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1357 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.0869 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.0874 40 H15 -0.9217 0.6833 -4.7851 H 1 <0> 0.0925 41 H16 0.8580 0.7087 -4.7940 H 1 <0> 0.0919 42 H17 0.8817 -1.4047 -6.0908 H 1 <0> 0.0551 43 H18 -0.8981 -1.4301 -6.0819 H 1 <0> 0.0554 44 H19 -0.9124 -1.2791 -8.5238 H 1 <0> 0.0459 45 H20 -0.0455 0.0757 -9.2863 H 1 <0> 0.0939 46 H21 0.8673 -1.2537 -8.5327 H 1 <0> 0.0457 47 H22 0.0466 -2.4996 2.0368 H 1 <0> 0.4501 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 47 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 40 1 42 23 41 1 43 24 25 1 44 24 42 1 45 24 43 1 46 25 26 1 47 26 44 1 48 26 45 1 49 26 46 1 @MOLECULE ZINC01587845 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1519 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0595 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3519 4 C3 0.7755 -1.7935 -1.3341 C.2 1 <0> 0.4605 5 O2 0.3143 -2.5404 -0.5039 O.2 1 <0> -0.4775 6 C4 1.4679 -2.3535 -2.5498 C.3 1 <0> -0.1356 7 H1 0.9501 -2.0196 -3.4490 H 1 <0> 0.1347 8 C5 2.9165 -1.8620 -2.5833 C.3 1 <0> -0.1384 9 C6 1.4496 -3.8591 -2.4894 C.2 1 <0> 0.3537 10 O3 1.3610 -4.4196 -1.4235 O.2 1 <0> -0.4165 11 C7 1.5418 -4.6654 -3.7593 C.3 1 <0> -0.1970 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0672 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0672 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0807 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0683 16 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0679 17 H7 2.9298 -0.7730 -2.6270 H 1 <0> 0.0838 18 H8 3.4343 -2.1959 -1.6841 H 1 <0> 0.0659 19 H9 3.4174 -2.2671 -3.4626 H 1 <0> 0.0810 20 H10 1.6147 -3.9916 -4.6130 H 1 <0> 0.0843 21 H11 2.4258 -5.3019 -3.7222 H 1 <0> 0.0969 22 H12 0.6514 -5.2858 -3.8612 H 1 <0> 0.0970 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 8 17 1 15 8 18 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC05732865 36 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0170 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2770 3 C2 0.6248 -0.6173 1.0397 C.ar 1 <0> 0.2529 4 C3 1.1992 0.1346 2.0458 C.ar 1 <0> -0.2555 5 C4 1.8435 -0.4912 3.1159 C.ar 1 <0> 0.2102 6 C5 1.9048 -1.8774 3.1633 C.ar 1 <0> -0.2296 7 C6 1.3412 -2.6526 2.1646 C.ar 1 <0> 0.2516 8 C7 0.6825 -2.0145 1.0979 C.ar 1 <0> -0.2838 9 C8 0.0580 -2.8490 0.0557 C.2 1 <0> 0.4465 10 O2 -0.3176 -2.3850 -1.0060 O.2 1 <0> -0.4200 11 C9 -0.0833 -4.2831 0.3792 C.ar 1 <0> -0.2511 12 C10 -0.8917 -5.1216 -0.3950 C.ar 1 <0> 0.1998 13 C11 -1.0089 -6.4594 -0.0534 C.ar 1 <0> -0.1770 14 C12 -0.3269 -6.9570 1.0434 C.ar 1 <0> -0.0400 15 C13 0.4777 -6.1371 1.8082 C.ar 1 <0> -0.1518 16 C14 0.6130 -4.7911 1.4874 C.ar 1 <0> 0.1662 17 O3 1.4210 -3.9976 2.2248 O.3 1 <0> -0.2173 18 O4 -1.5559 -4.6293 -1.4708 O.3 1 <0> -0.4793 19 C15 2.6439 -2.2547 4.4322 C.3 1 <0> -0.0575 20 H1 3.6444 -2.6524 4.2618 H 1 <0> 0.1275 21 C16 1.7547 -3.1553 5.2712 C.2 1 <0> -0.2626 22 C17 1.0710 -2.3872 6.0904 C.2 1 <0> 0.0472 23 O5 1.3384 -1.0697 5.9480 O.3 1 <0> -0.3273 24 C18 2.6087 -0.9123 5.2285 C.3 1 <0> 0.2311 25 H2 3.4717 -0.7585 5.8763 H 1 <0> 0.1837 26 O6 2.4699 0.0649 4.1877 O.3 1 <0> -0.2704 27 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0639 28 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1102 29 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0632 30 H6 1.1503 1.2127 2.0048 H 1 <0> 0.1514 31 H7 -1.6331 -7.1142 -0.6432 H 1 <0> 0.1437 32 H8 -0.4255 -8.0004 1.3039 H 1 <0> 0.1463 33 H9 1.0039 -6.5426 2.6598 H 1 <0> 0.1459 34 H10 -1.0566 -4.6784 -2.2975 H 1 <0> 0.4030 35 H11 1.6947 -4.2317 5.2066 H 1 <0> 0.1556 36 H12 0.3623 -2.7722 6.8087 H 1 <0> 0.1834 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 17 1 15 7 8 ar 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 31 1 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC06569094 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2271 1.4920 0.1479 C.3 1 <0> -0.1549 2 C2 0.0030 -0.0134 0.0008 C.3 1 <0> -0.0847 3 H1 0.5244 -0.2114 -0.9357 H 1 <0> 0.0756 4 C3 -1.3448 -0.7374 -0.0030 C.3 1 <0> -0.1177 5 C4 -2.1410 -0.3265 -1.2432 C.3 1 <0> -0.1215 6 C5 -3.4888 -1.0505 -1.2469 C.3 1 <0> -0.1151 7 C6 -4.2850 -0.6396 -2.4871 C.3 1 <0> -0.0982 8 C7 -5.5775 -1.4554 -2.5568 C.3 1 <0> -0.1491 9 C8 -4.6258 0.8496 -2.4041 C.3 1 <0> -0.1493 10 C9 0.8492 -0.5169 1.1719 C.3 1 <0> -0.0723 11 H2 0.3742 -0.2592 2.1185 H 1 <0> 0.0691 12 C10 1.0476 -2.0498 1.0707 C.3 1 <0> -0.1207 13 C11 2.5814 -2.2915 1.0359 C.3 1 <0> -0.1166 14 C12 3.1418 -1.0380 1.7167 C.3 1 <0> -0.0831 15 H3 2.9929 -1.0936 2.7950 H 1 <0> 0.0720 16 C13 2.2518 0.0788 1.1050 C.3 1 <0> -0.0549 17 C14 2.4906 1.3378 1.9164 C.3 1 <0> -0.1069 18 C15 3.9565 1.7453 1.6996 C.3 1 <0> -0.1198 19 C16 4.9174 0.6284 2.0971 C.3 1 <0> -0.0674 20 H4 4.8228 0.4625 3.1702 H 1 <0> 0.0641 21 C17 4.5889 -0.7057 1.4009 C.3 1 <0> -0.0690 22 H5 4.7263 -0.6048 0.3243 H 1 <0> 0.0827 23 C18 5.5029 -1.7964 1.9718 C.3 1 <0> -0.0847 24 C19 6.9328 -1.3825 1.7725 C.2 1 <0> -0.1412 25 C20 7.3020 -0.1367 1.7087 C.2 1 <0> -0.1134 26 C21 6.3480 1.0509 1.8054 C.3 1 <0> -0.0128 27 C22 6.8382 2.0004 2.9027 C.3 1 <0> -0.1022 28 C23 8.2501 2.4890 2.5679 C.3 1 <0> -0.1682 29 C24 9.1603 1.2891 2.4282 C.2 1 <0> 0.3625 30 O1 10.1710 1.1968 3.0826 O.2 1 <0> -0.4596 31 C25 8.7792 0.1615 1.4970 C.3 1 <0> -0.1351 32 C26 6.3553 1.8289 0.4881 C.3 1 <0> -0.1502 33 C27 2.6462 0.3147 -0.3543 C.3 1 <0> -0.1510 34 H6 0.7341 2.0016 0.2160 H 1 <0> 0.0627 35 H7 -0.7740 1.8624 -0.7191 H 1 <0> 0.0526 36 H8 -0.8052 1.6846 1.0517 H 1 <0> 0.0513 37 H9 -1.1786 -1.8145 -0.0183 H 1 <0> 0.0629 38 H10 -1.9040 -0.4688 0.8933 H 1 <0> 0.0583 39 H11 -2.3072 0.7506 -1.2278 H 1 <0> 0.0655 40 H12 -1.5818 -0.5951 -2.1394 H 1 <0> 0.0581 41 H13 -3.3226 -2.1277 -1.2622 H 1 <0> 0.0594 42 H14 -4.0481 -0.7819 -0.3507 H 1 <0> 0.0601 43 H15 -3.6887 -0.8267 -3.3802 H 1 <0> 0.0675 44 H16 -6.1739 -1.2684 -1.6638 H 1 <0> 0.0535 45 H17 -6.1448 -1.1627 -3.4404 H 1 <0> 0.0534 46 H18 -5.3348 -2.5164 -2.6159 H 1 <0> 0.0532 47 H19 -3.7050 1.4308 -2.3545 H 1 <0> 0.0561 48 H20 -5.1930 1.1423 -3.2877 H 1 <0> 0.0520 49 H21 -5.2221 1.0367 -1.5111 H 1 <0> 0.0531 50 H22 0.6110 -2.5418 1.9399 H 1 <0> 0.0602 51 H23 0.5885 -2.4270 0.1569 H 1 <0> 0.0662 52 H24 2.8437 -3.1866 1.5999 H 1 <0> 0.0618 53 H25 2.9372 -2.3639 0.0081 H 1 <0> 0.0663 54 H26 1.8293 2.1328 1.5717 H 1 <0> 0.0682 55 H27 2.3131 1.1379 2.9731 H 1 <0> 0.0608 56 H28 4.1068 1.9857 0.6471 H 1 <0> 0.0752 57 H29 4.1720 2.6298 2.2991 H 1 <0> 0.0604 58 H30 5.3032 -1.9202 3.0362 H 1 <0> 0.0746 59 H31 5.3187 -2.7365 1.4517 H 1 <0> 0.0735 60 H32 7.6858 -2.1510 1.6786 H 1 <0> 0.1078 61 H33 6.1650 2.8550 2.9703 H 1 <0> 0.0804 62 H34 6.8531 1.4746 3.8574 H 1 <0> 0.0671 63 H35 8.2317 3.0447 1.6304 H 1 <0> 0.1017 64 H36 8.6138 3.1322 3.3692 H 1 <0> 0.0902 65 H37 9.3687 -0.7361 1.6838 H 1 <0> 0.0976 66 H38 8.9444 0.5084 0.4769 H 1 <0> 0.1037 67 H39 5.7163 2.7070 0.5811 H 1 <0> 0.0683 68 H40 7.3732 2.1432 0.2573 H 1 <0> 0.0550 69 H41 5.9817 1.1908 -0.3128 H 1 <0> 0.0586 70 H42 2.0130 1.0929 -0.7805 H 1 <0> 0.0598 71 H43 3.6891 0.6278 -0.4028 H 1 <0> 0.0613 72 H44 2.5173 -0.6085 -0.9193 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 2 55 24 60 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 32 1 60 27 28 1 61 27 61 1 62 27 62 1 63 28 29 1 64 28 63 1 65 28 64 1 66 29 30 2 67 29 31 1 68 31 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC04658605 19 18 0 0 0 SMALL USER_CHARGES (Z)-hex-3-en-1-ol @ATOM 1 C1 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1476 2 C2 0.0704 1.0991 0.0595 C.3 1 <0> -0.1108 3 C3 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1494 4 C4 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1646 5 C5 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1028 6 C6 -0.4114 -1.3620 3.2252 C.3 1 <0> 0.0804 7 O1 -0.1716 -2.7593 3.0458 O.3 1 <0> -0.5769 8 H1 0.0406 1.4681 -2.0627 H 1 <0> 0.0570 9 H2 -1.5493 1.5927 -1.2723 H 1 <0> 0.0549 10 H3 -0.3477 2.8892 -1.0637 H 1 <0> 0.0548 11 H4 -0.0684 0.0235 -0.0502 H 1 <0> 0.0770 12 H5 1.1332 1.3200 0.1583 H 1 <0> 0.0703 13 H6 -0.7375 2.6344 1.4931 H 1 <0> 0.1117 14 H7 -1.8206 1.0500 2.9228 H 1 <0> 0.1115 15 H8 -1.8742 -1.2605 1.6470 H 1 <0> 0.0764 16 H9 -0.2081 -0.9081 1.1292 H 1 <0> 0.0840 17 H10 0.5196 -0.8659 3.4992 H 1 <0> 0.0464 18 H11 -1.1465 -1.2183 4.0171 H 1 <0> 0.0460 19 H12 0.1676 -3.2046 3.8343 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 13 1 10 4 5 1 11 4 14 1 12 5 6 1 13 5 15 1 14 5 16 1 15 6 7 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE ZINC05732867 36 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0158 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2742 3 C2 0.6248 -0.6173 1.0397 C.ar 1 <0> 0.2528 4 C3 1.2006 0.1322 2.0481 C.ar 1 <0> -0.2420 5 C4 1.8340 -0.4861 3.1138 C.ar 1 <0> 0.1911 6 C5 1.8902 -1.8957 3.1842 C.ar 1 <0> -0.1994 7 C6 1.3333 -2.6563 2.1703 C.ar 1 <0> 0.2443 8 C7 0.6843 -2.0151 1.1009 C.ar 1 <0> -0.2747 9 C8 0.0690 -2.8455 0.0494 C.2 1 <0> 0.4457 10 O2 -0.3069 -2.3738 -1.0088 O.2 1 <0> -0.4177 11 C9 -0.0634 -4.2836 0.3566 C.ar 1 <0> -0.2524 12 C10 -0.8537 -5.1219 -0.4367 C.ar 1 <0> 0.2005 13 C11 -0.9591 -6.4650 -0.1128 C.ar 1 <0> -0.1770 14 C12 -0.2849 -6.9672 0.9868 C.ar 1 <0> -0.0389 15 C13 0.4990 -6.1471 1.7722 C.ar 1 <0> -0.1519 16 C14 0.6234 -4.7958 1.4686 C.ar 1 <0> 0.1667 17 O3 1.4116 -4.0029 2.2259 O.3 1 <0> -0.2191 18 O4 -1.5117 -4.6240 -1.5137 O.3 1 <0> -0.4791 19 C15 2.5718 -2.1428 4.4489 C.3 1 <0> -0.0776 20 H1 1.8553 -1.9439 5.2460 H 1 <0> 0.1049 21 C16 3.5096 -3.1375 4.9503 C.2 1 <0> -0.1999 22 C17 4.3008 -2.4497 5.7962 C.2 1 <0> 0.0120 23 O5 3.9485 -1.1114 5.8307 O.3 1 <0> -0.2994 24 C18 3.5340 -0.8729 4.4748 C.3 1 <0> 0.2168 25 H2 4.3403 -0.8679 3.7414 H 1 <0> 0.1446 26 O6 2.4879 0.0659 4.2045 O.3 1 <0> -0.2781 27 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0647 28 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1116 29 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0642 30 H6 1.1566 1.2105 2.0046 H 1 <0> 0.1538 31 H7 -1.5672 -7.1203 -0.7188 H 1 <0> 0.1440 32 H8 -0.3739 -8.0149 1.2336 H 1 <0> 0.1466 33 H9 1.0179 -6.5563 2.6264 H 1 <0> 0.1465 34 H10 -1.0029 -4.6572 -2.3354 H 1 <0> 0.4031 35 H11 3.5592 -4.1873 4.7013 H 1 <0> 0.1625 36 H12 5.1041 -2.8851 6.3720 H 1 <0> 0.1893 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 17 1 15 7 8 ar 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 31 1 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC36294576 64 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1212 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1206 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1207 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1205 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1207 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1204 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1208 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1203 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1211 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1199 14 C14 4.4234 -12.1436 -7.6013 C.3 1 <0> -0.1207 15 C15 5.1395 -12.6370 -8.8601 C.3 1 <0> -0.1201 16 C16 5.1603 -14.1669 -8.8685 C.3 1 <0> -0.1050 17 C17 5.8764 -14.6603 -10.1273 C.3 1 <0> -0.1404 18 C18 5.8969 -16.1671 -10.1356 C.2 1 <0> 0.5101 19 O1 5.3887 -16.7855 -9.2244 O.2 1 <0> -0.5411 20 N1 6.4799 -16.8275 -11.1556 N.am 1 <0> -0.7287 21 C19 6.4997 -18.2924 -11.1636 C.3 1 <0> 0.1176 22 C20 7.2159 -18.7858 -12.4224 C.3 1 <0> 0.0628 23 O2 8.5880 -18.3894 -12.3762 O.3 1 <0> -0.5723 24 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 25 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 26 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0534 27 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 28 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 29 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 30 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0605 31 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0605 32 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0605 33 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 34 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0604 35 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0604 36 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0604 37 H14 1.6648 -4.1829 -4.6743 H 1 <0> 0.0602 38 H15 3.2146 -4.1667 -3.7990 H 1 <0> 0.0603 39 H16 2.7399 -6.4349 -2.9166 H 1 <0> 0.0604 40 H17 1.1901 -6.4511 -3.7919 H 1 <0> 0.0603 41 H18 2.4017 -6.2062 -5.9415 H 1 <0> 0.0602 42 H19 3.9515 -6.1900 -5.0662 H 1 <0> 0.0602 43 H20 3.4768 -8.4582 -4.1838 H 1 <0> 0.0604 44 H21 1.9270 -8.4744 -5.0591 H 1 <0> 0.0604 45 H22 3.1386 -8.2294 -7.2087 H 1 <0> 0.0601 46 H23 4.6884 -8.2132 -6.3334 H 1 <0> 0.0602 47 H24 4.2137 -10.4814 -5.4510 H 1 <0> 0.0607 48 H25 2.6639 -10.4976 -6.3263 H 1 <0> 0.0606 49 H26 3.8755 -10.2527 -8.4759 H 1 <0> 0.0603 50 H27 5.4252 -10.2365 -7.6006 H 1 <0> 0.0604 51 H28 4.9506 -12.5047 -6.7182 H 1 <0> 0.0621 52 H29 3.4008 -12.5209 -7.5935 H 1 <0> 0.0620 53 H30 4.6123 -12.2759 -9.7431 H 1 <0> 0.0618 54 H31 6.1621 -12.2597 -8.8678 H 1 <0> 0.0620 55 H32 5.6875 -14.5279 -7.9854 H 1 <0> 0.0695 56 H33 4.1377 -14.5441 -8.8608 H 1 <0> 0.0693 57 H34 5.3492 -14.2992 -11.0104 H 1 <0> 0.0929 58 H35 6.8990 -14.2830 -10.1350 H 1 <0> 0.0936 59 H36 6.8863 -16.3330 -11.8844 H 1 <0> 0.4035 60 H37 7.0269 -18.6535 -10.2806 H 1 <0> 0.0751 61 H38 5.4771 -18.6697 -11.1559 H 1 <0> 0.0823 62 H39 7.1533 -19.8728 -12.4736 H 1 <0> 0.0647 63 H40 6.7420 -18.3527 -13.3034 H 1 <0> 0.0540 64 H41 9.1043 -18.6691 -13.1445 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 1 27 9 41 1 28 9 42 1 29 10 11 1 30 10 43 1 31 10 44 1 32 11 12 1 33 11 45 1 34 11 46 1 35 12 13 1 36 12 47 1 37 12 48 1 38 13 14 1 39 13 49 1 40 13 50 1 41 14 15 1 42 14 51 1 43 14 52 1 44 15 16 1 45 15 53 1 46 15 54 1 47 16 17 1 48 16 55 1 49 16 56 1 50 17 18 1 51 17 57 1 52 17 58 1 53 18 19 2 54 18 20 am 55 20 21 1 56 20 59 1 57 21 22 1 58 21 60 1 59 21 61 1 60 22 23 1 61 22 62 1 62 22 63 1 63 23 64 1 @MOLECULE ZINC04102227 57 60 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 -0.4897 2.2411 1.2760 C.3 1 <0> -0.1986 2 C2 -0.0180 1.5124 0.0441 C.2 1 <0> 0.3625 3 O1 0.3424 2.1359 -0.9253 O.2 1 <0> -0.4537 4 C3 -0.0019 0.0057 0.0197 C.3 1 <0> -0.1245 5 H1 -0.7796 -0.3444 0.5418 H 1 <0> 0.0885 6 C4 -0.0467 -0.5079 -1.4410 C.3 1 <0> -0.1193 7 C5 1.2156 -1.3923 -1.6335 C.3 1 <0> -0.1141 8 C6 1.5474 -1.8310 -0.2031 C.3 1 <0> -0.0779 9 H2 0.8636 -2.6094 0.1353 H 1 <0> 0.0761 10 C7 1.3114 -0.5180 0.5914 C.3 1 <0> -0.0495 11 C8 1.3152 -0.8718 2.0656 C.3 1 <0> -0.1049 12 C9 2.7247 -1.3823 2.4101 C.3 1 <0> -0.1196 13 C10 3.1110 -2.5747 1.5415 C.3 1 <0> -0.0718 14 H3 2.4428 -3.4059 1.7666 H 1 <0> 0.0707 15 C11 2.9850 -2.2474 0.0454 C.3 1 <0> -0.0770 16 H4 3.6682 -1.4385 -0.2135 H 1 <0> 0.0826 17 C12 3.3316 -3.4908 -0.7748 C.3 1 <0> -0.1150 18 C13 4.7655 -3.9256 -0.4650 C.3 1 <0> -0.1187 19 C14 4.8912 -4.2466 1.0256 C.3 1 <0> -0.0684 20 H5 5.9123 -4.5577 1.2461 H 1 <0> 0.0768 21 C15 4.5483 -3.0000 1.8450 C.3 1 <0> -0.0448 22 C16 4.6795 -3.3212 3.3355 C.3 1 <0> -0.1054 23 C17 3.7117 -4.4491 3.6999 C.3 1 <0> -0.1538 24 C18 4.0490 -5.6956 2.8794 C.3 1 <0> 0.1049 25 H6 3.3583 -6.4983 3.1375 H 1 <0> 0.0500 26 C19 3.9237 -5.3746 1.3892 C.3 1 <0> -0.1102 27 O2 5.3868 -6.1075 3.1670 O.3 1 <0> -0.5631 28 C20 5.5062 -1.8656 1.4755 C.3 1 <0> -0.1482 29 C21 2.4371 0.4749 0.2950 C.3 1 <0> -0.1563 30 H7 0.2872 2.4063 1.8835 H 1 <0> 0.0853 31 H8 -0.9339 3.1936 0.9870 H 1 <0> 0.0847 32 H9 -1.2336 1.6356 1.7938 H 1 <0> 0.0841 33 H10 -0.9470 -1.1010 -1.6016 H 1 <0> 0.0671 34 H11 -0.0235 0.3330 -2.1341 H 1 <0> 0.0791 35 H12 2.0334 -0.8101 -2.0580 H 1 <0> 0.0695 36 H13 0.9929 -2.2559 -2.2601 H 1 <0> 0.0669 37 H14 1.0857 0.0127 2.6598 H 1 <0> 0.0631 38 H15 0.5800 -1.6523 2.2615 H 1 <0> 0.0655 39 H16 3.4437 -0.5784 2.2525 H 1 <0> 0.0691 40 H17 2.7493 -1.6824 3.4577 H 1 <0> 0.0638 41 H18 3.2420 -3.2644 -1.8372 H 1 <0> 0.0612 42 H19 2.6437 -4.2955 -0.5154 H 1 <0> 0.0615 43 H20 5.4530 -3.1199 -0.7223 H 1 <0> 0.0648 44 H21 5.0103 -4.8125 -1.0495 H 1 <0> 0.0598 45 H22 5.7009 -3.6347 3.5513 H 1 <0> 0.0665 46 H23 4.4402 -2.4335 3.9211 H 1 <0> 0.0625 47 H24 2.6906 -4.1361 3.4822 H 1 <0> 0.0733 48 H25 3.8032 -4.6774 4.7618 H 1 <0> 0.0610 49 H26 2.9028 -5.0622 1.1696 H 1 <0> 0.0797 50 H27 4.1653 -6.2626 0.8051 H 1 <0> 0.0656 51 H28 5.5394 -6.3274 4.0962 H 1 <0> 0.3744 52 H29 5.2598 -0.9778 2.0580 H 1 <0> 0.0550 53 H30 6.5302 -2.1697 1.6921 H 1 <0> 0.0529 54 H31 5.4109 -1.6411 0.4131 H 1 <0> 0.0613 55 H32 2.2526 1.4046 0.8334 H 1 <0> 0.0486 56 H33 3.3888 0.0517 0.6162 H 1 <0> 0.0727 57 H34 2.4717 0.6760 -0.7757 H 1 <0> 0.0637 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC04102229 25 25 0 0 0 SMALL USER_CHARGES N-(2-oxotetrahydrofuran-3-yl)butanamide @ATOM 1 C1 1.4720 -2.0242 -0.0229 C.3 1 <0> -0.1537 2 C2 1.4513 -0.4944 -0.0145 C.3 1 <0> -0.1115 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1380 4 C4 -0.0184 1.5028 0.0103 C.2 1 <0> 0.5118 5 O1 1.0236 2.1234 0.0037 O.2 1 <0> -0.5182 6 N1 -1.1946 2.1607 0.0195 N.am 1 <0> -0.7198 7 C5 -1.2145 3.6256 0.0275 C.3 1 <0> 0.0865 8 H1 -0.3877 4.0122 0.6234 H 1 <0> 0.1307 9 C6 -2.5633 4.1420 0.5759 C.3 1 <0> -0.1622 10 C7 -2.9292 5.2433 -0.4452 C.3 1 <0> 0.0535 11 O2 -2.2634 4.8337 -1.6762 O.3 1 <0> -0.3450 12 C8 -1.1406 4.1611 -1.3859 C.2 1 <0> 0.4652 13 O3 -0.2092 4.0058 -2.1398 O.2 1 <0> -0.4287 14 H2 2.5045 -2.3735 -0.0346 H 1 <0> 0.0596 15 H3 0.9717 -2.3993 0.8699 H 1 <0> 0.0549 16 H4 0.9547 -2.3897 -0.9099 H 1 <0> 0.0551 17 H5 1.9516 -0.1193 -0.9073 H 1 <0> 0.0709 18 H6 1.9686 -0.1289 0.8726 H 1 <0> 0.0702 19 H7 -0.4983 -0.3791 0.8948 H 1 <0> 0.0963 20 H8 -0.5153 -0.3696 -0.8850 H 1 <0> 0.0957 21 H9 -2.0280 1.6644 0.0207 H 1 <0> 0.4075 22 H10 -3.3113 3.3492 0.5766 H 1 <0> 0.0988 23 H11 -2.4411 4.5630 1.5739 H 1 <0> 0.1100 24 H12 -2.5531 6.2108 -0.1127 H 1 <0> 0.0927 25 H13 -4.0086 5.2833 -0.5914 H 1 <0> 0.1175 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 21 1 15 7 8 1 16 7 12 1 17 7 9 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 1 25 12 13 2 @MOLECULE ZINC17971067 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0467 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0802 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1090 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0803 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1090 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0467 7 O1 -2.7489 -2.5574 -0.1112 O.3 1 <0> -0.5663 8 O2 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5464 9 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5464 10 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.5663 11 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0657 12 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0508 13 H5 -0.8981 -2.4143 -1.0181 H 1 <0> 0.0508 14 H6 -0.8811 -2.4238 0.7618 H 1 <0> 0.0657 15 H7 -2.8122 -3.5223 -0.1157 H 1 <0> 0.3827 16 H8 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3776 17 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3776 18 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 10 18 1 @MOLECULE ZINC04102230 25 25 0 0 0 SMALL USER_CHARGES N-(2-oxotetrahydrofuran-3-yl)butanamide @ATOM 1 C1 0.0111 1.0724 2.5063 C.3 1 <0> -0.1537 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1114 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1381 4 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.5159 5 O1 -1.7359 2.2682 -1.0884 O.2 1 <0> -0.5240 6 N1 -0.2884 1.2723 -2.4431 N.am 1 <0> -0.7208 7 C5 -0.9970 1.7576 -3.6299 C.3 1 <0> 0.0853 8 H1 -1.4423 2.7329 -3.4334 H 1 <0> 0.1359 9 C6 -0.0353 1.8379 -4.8360 C.3 1 <0> -0.1617 10 C7 -0.6696 0.8649 -5.8529 C.3 1 <0> 0.0538 11 O2 -2.0438 0.6819 -5.3965 O.3 1 <0> -0.3497 12 C8 -2.0599 0.7645 -4.0535 C.2 1 <0> 0.4695 13 O3 -2.7941 0.1528 -3.3140 O.2 1 <0> -0.4248 14 H2 0.0259 -0.0175 2.5003 H 1 <0> 0.0552 15 H3 1.0337 1.4497 2.4986 H 1 <0> 0.0549 16 H4 -0.4990 1.4239 3.4031 H 1 <0> 0.0595 17 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0700 18 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0709 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0961 20 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0961 21 H9 0.5068 0.7259 -2.5426 H 1 <0> 0.4064 22 H10 -0.0056 2.8504 -5.2385 H 1 <0> 0.1068 23 H11 0.9637 1.5043 -4.5551 H 1 <0> 0.1026 24 H12 -0.6574 1.3005 -6.8520 H 1 <0> 0.1175 25 H13 -0.1390 -0.0872 -5.8476 H 1 <0> 0.0878 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 21 1 15 7 8 1 16 7 12 1 17 7 9 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 1 25 12 13 2 @MOLECULE ZINC00159786 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3810 0.0096 C.ar 1 <0> -0.1095 2 C2 1.1674 2.0957 0.0022 C.ar 1 <0> -0.1227 3 C3 2.3782 1.4320 -0.0134 C.ar 1 <0> -0.0029 4 C4 2.4050 0.0335 -0.0211 C.ar 1 <0> -0.1176 5 C5 1.2044 -0.6814 -0.0130 C.ar 1 <0> -0.0649 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0493 7 Cl1 -1.4907 -0.8902 0.0120 Cl 1 <0> -0.0844 8 C7 3.6937 -0.6828 -0.0382 C.2 1 <0> 0.5179 9 O1 3.7136 -1.9057 -0.0449 O.co2 1 <0> -0.6834 10 O2 4.7427 -0.0541 -0.0456 O.co2 1 <0> -0.6560 11 Cl2 3.8633 2.3309 -0.0239 Cl 1 <0> -0.0384 12 H1 -0.9607 1.9054 0.0260 H 1 <0> 0.1325 13 H2 1.1449 3.1754 0.0081 H 1 <0> 0.1341 14 H3 1.2174 -1.7613 -0.0192 H 1 <0> 0.1445 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC14828630 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3834 0.0096 C.ar 1 <0> -0.1046 2 C2 1.1816 2.0943 0.0020 C.ar 1 <0> 0.1498 3 C3 2.3944 1.4251 -0.0137 C.ar 1 <0> -0.1563 4 C4 2.4300 0.0359 -0.0226 C.ar 1 <0> 0.1819 5 C5 1.2342 -0.6887 -0.0148 C.ar 1 <0> -0.1602 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0878 7 C7 -1.2614 -0.7735 0.0124 C.2 1 <0> 0.4406 8 O1 -2.3194 -0.2236 -0.2218 O.2 1 <0> -0.4168 9 C8 -1.2192 -2.2216 0.3122 C.ar 1 <0> -0.0934 10 C9 -2.3841 -2.9145 0.6111 C.ar 1 <0> -0.0999 11 C10 -2.3286 -4.2778 0.8916 C.ar 1 <0> 0.1489 12 C11 -1.1166 -4.9492 0.8742 C.ar 1 <0> -0.1011 13 C12 0.0583 -4.2698 0.5768 C.ar 1 <0> 0.1902 14 C13 0.0155 -2.9008 0.2940 C.ar 1 <0> -0.1572 15 C14 1.2512 -2.1624 -0.0236 C.2 1 <0> 0.4345 16 O2 2.2750 -2.7634 -0.2901 O.2 1 <0> -0.3993 17 O3 1.2418 -4.9315 0.5609 O.3 1 <0> -0.4735 18 C15 -1.0724 -6.4242 1.1800 C.3 1 <0> -0.0407 19 H1 -0.0429 -6.7772 1.1193 H 1 <0> 0.1010 20 C16 -1.6133 -6.6691 2.5901 C.3 1 <0> -0.1138 21 C17 -1.4534 -8.1481 2.9479 C.3 1 <0> 0.0740 22 O4 -1.9586 -8.3768 4.2649 O.3 1 <0> -0.5728 23 C18 -1.9318 -7.1813 0.1655 C.3 1 <0> 0.0746 24 O5 -1.3595 -7.0480 -1.1371 O.3 1 <0> -0.5729 25 O6 -3.4692 -4.9529 1.1842 O.3 1 <0> -0.4822 26 O7 3.6198 -0.6144 -0.0392 O.3 1 <0> -0.4720 27 O8 1.1604 3.4514 0.0096 O.3 1 <0> -0.4886 28 H2 -0.9587 1.9114 0.0260 H 1 <0> 0.1531 29 H3 3.3173 1.9861 -0.0194 H 1 <0> 0.1517 30 H4 -3.3321 -2.3974 0.6266 H 1 <0> 0.1529 31 H5 1.4725 -5.3041 -0.3011 H 1 <0> 0.4050 32 H6 -1.0573 -6.0606 3.3033 H 1 <0> 0.0772 33 H7 -2.6685 -6.3985 2.6265 H 1 <0> 0.0927 34 H8 -2.0094 -8.7566 2.2347 H 1 <0> 0.0464 35 H9 -0.3981 -8.4187 2.9114 H 1 <0> 0.0471 36 H10 -1.8893 -9.2955 4.5587 H 1 <0> 0.3820 37 H11 -1.9719 -8.2358 0.4385 H 1 <0> 0.0582 38 H12 -2.9403 -6.7679 0.1633 H 1 <0> 0.0503 39 H13 -1.8534 -7.5041 -1.8323 H 1 <0> 0.3838 40 H14 -3.9125 -5.3295 0.4117 H 1 <0> 0.3947 41 H15 3.9743 -0.8085 0.8393 H 1 <0> 0.4007 42 H16 1.1627 3.8399 0.8951 H 1 <0> 0.4018 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 26 1 10 5 15 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 30 1 19 11 12 ar 20 11 25 1 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 17 1 25 14 15 1 26 15 16 2 27 17 31 1 28 18 19 1 29 18 20 1 30 18 23 1 31 20 21 1 32 20 32 1 33 20 33 1 34 21 22 1 35 21 34 1 36 21 35 1 37 22 36 1 38 23 24 1 39 23 37 1 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 27 42 1 @MOLECULE ZINC00347124 16 16 0 0 0 SMALL USER_CHARGES 2-methoxypyrimidin-4-amine @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0461 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.2920 3 C2 -1.9706 1.1643 1.3477 C.ar 1 <0> 0.5404 4 N1 -2.5390 0.4023 0.4273 N.ar 1 <0> -0.6068 5 C3 -3.7962 0.0030 0.5545 C.ar 1 <0> 0.2120 6 C4 -4.5222 0.4002 1.6603 C.ar 1 <0> -0.3293 7 C5 -3.8968 1.2087 2.6114 C.ar 1 <0> 0.4739 8 N2 -2.6306 1.5666 2.4210 N.ar 1 <0> -0.5871 9 N3 -4.5854 1.6321 3.7364 N.pl3 1 <0> -0.8310 10 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0637 11 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1037 12 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0638 13 H4 -4.2493 -0.6229 -0.2001 H 1 <0> 0.1715 14 H5 -5.5499 0.0928 1.7861 H 1 <0> 0.1456 15 H6 -4.1440 2.1939 4.3925 H 1 <0> 0.4097 16 H7 -5.5091 1.3667 3.8681 H 1 <0> 0.4158 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 5 13 1 11 6 7 ar 12 6 14 1 13 7 8 ar 14 7 9 1 15 9 15 1 16 9 16 1 @MOLECULE ZINC04081651 39 39 0 0 0 SMALL USER_CHARGES 5-acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.1223 -2.1771 -1.1736 C.3 1 <0> -0.1686 2 C2 0.1018 -0.6702 -1.1653 C.2 1 <0> 0.5110 3 O1 0.1751 -0.0570 -2.2091 O.2 1 <0> -0.5304 4 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.7130 5 C3 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1474 6 H1 -0.5468 1.8227 -0.8716 H 1 <0> 0.0930 7 C4 1.4188 1.9923 -0.0008 C.3 1 <0> 0.0745 8 H2 1.9634 1.5885 0.8527 H 1 <0> 0.1173 9 C5 1.3865 3.5212 0.0864 C.3 1 <0> -0.1430 10 C6 0.6228 3.9367 1.3465 C.3 1 <0> 0.2571 11 O2 -0.6945 3.3841 1.3075 O.3 1 <0> -0.3962 12 C7 -0.7272 1.9559 1.2731 C.3 1 <0> 0.0602 13 H3 -0.2212 1.5594 2.1534 H 1 <0> 0.1265 14 C8 -2.1810 1.4790 1.2619 C.3 1 <0> 0.0941 15 H4 -2.2070 0.3911 1.3243 H 1 <0> 0.1077 16 C9 -2.9229 2.0764 2.4592 C.3 1 <0> 0.0823 17 H5 -2.8969 3.1643 2.3968 H 1 <0> 0.1134 18 C10 -4.3767 1.5995 2.4480 C.3 1 <0> 0.0470 19 O3 -5.0987 2.2478 3.4970 O.3 1 <0> -0.5635 20 O4 -2.2922 1.6535 3.6698 O.3 1 <0> -0.5333 21 O5 -2.8117 1.9019 0.0514 O.3 1 <0> -0.5526 22 C11 1.3470 3.4246 2.5648 C.2 1 <0> 0.4352 23 O6 1.6715 4.1905 3.4411 O.co2 1 <0> -0.6120 24 O7 0.5401 5.3621 1.4053 O.3 1 <0> -0.5329 25 O8 2.0659 1.5960 -1.2117 O.3 1 <0> -0.5541 26 H6 0.0474 -2.5471 -0.1511 H 1 <0> 0.0714 27 H7 -0.7201 -2.5487 -1.7571 H 1 <0> 0.0878 28 H8 1.0543 -2.5254 -1.6187 H 1 <0> 0.0897 29 H9 -0.0566 -0.4945 0.8368 H 1 <0> 0.3955 30 H10 2.4056 3.9049 0.1350 H 1 <0> 0.0743 31 H11 0.8866 3.9258 -0.7937 H 1 <0> 0.0718 32 H12 -4.8320 1.8442 1.4884 H 1 <0> 0.0615 33 H13 -4.4063 0.5205 2.5996 H 1 <0> 0.0452 34 H14 -6.0299 1.9925 3.5496 H 1 <0> 0.3742 35 H15 -2.2788 0.6943 3.7920 H 1 <0> 0.3674 36 H16 -2.8251 2.8610 -0.0709 H 1 <0> 0.3832 37 H17 0.0680 5.6970 2.1799 H 1 <0> 0.3835 38 H18 2.9812 1.8992 -1.2859 H 1 <0> 0.3652 39 O9 1.6315 2.1176 2.6765 O.co2 1 <0> -0.7378 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 29 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 25 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 22 1 20 10 24 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 20 1 30 18 19 1 31 18 32 1 32 18 33 1 33 19 34 1 34 20 35 1 35 21 36 1 36 22 23 2 37 22 39 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC00167246 14 14 0 0 0 SMALL USER_CHARGES 4-iodobenzoic acid @ATOM 1 C1 -1.3257 3.3278 0.0323 C.ar 1 <0> -0.0750 2 C2 -2.5327 3.9950 0.0358 C.ar 1 <0> -0.1045 3 C3 -3.7204 3.2836 0.0380 C.ar 1 <0> -0.1013 4 C4 -3.7051 1.8992 0.0304 C.ar 1 <0> -0.1037 5 C5 -2.5049 1.2199 0.0206 C.ar 1 <0> -0.0841 6 C6 -1.3034 1.9316 0.0187 C.ar 1 <0> -0.0932 7 C7 -0.0144 1.2106 0.0087 C.2 1 <0> 0.4869 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6266 9 I1 -5.5487 4.3063 0.0523 I 1 <0> -0.0692 10 H1 -0.3999 3.8839 0.0354 H 1 <0> 0.1389 11 H2 -2.5515 5.0749 0.0411 H 1 <0> 0.1230 12 H3 -4.6351 1.3501 0.0319 H 1 <0> 0.1228 13 H4 -2.4944 0.1400 0.0139 H 1 <0> 0.1351 14 O2 1.1430 1.8999 0.0013 O.co2 1 <0> -0.7492 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC04658576 13 12 0 0 0 SMALL USER_CHARGES 1-methylguanidine @ATOM 1 C1 2.7313 0.4977 -0.0214 C.3 1 <0> 0.0547 2 N1 1.7333 1.5701 -0.0061 N.pl3 1 <0> -0.7001 3 C2 0.3935 1.2620 0.0051 C.cat 1 <0> 0.7363 4 N2 -0.5432 2.2684 0.0137 N.pl3 1 <0> -0.8072 5 H1 2.6113 -0.1231 0.8665 H 1 <0> 0.0860 6 H2 2.5943 -0.1135 -0.9134 H 1 <0> 0.0860 7 H3 3.7311 0.9319 -0.0286 H 1 <0> 0.1173 8 H4 2.0178 2.4974 -0.0038 H 1 <0> 0.4359 9 H5 -0.9109 -0.3024 0.0091 H 1 <0> 0.4516 10 H6 -1.4885 2.0510 0.0175 H 1 <0> 0.4389 11 H7 -0.2587 3.1957 0.0160 H 1 <0> 0.4403 12 N3 0.0703 -0.0231 0.0012 N.pl3 1 <0> -0.7957 13 H8 0.8073 -0.7379 -0.0097 H 1 <0> 0.4559 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 3 4 1 8 3 12 2 9 4 10 1 10 4 11 1 11 9 12 1 12 12 13 1 @MOLECULE ZINC04102231 36 36 0 0 0 SMALL USER_CHARGES 3-oxo-N-(2-oxotetrahydrofuran-3-yl)-octanamide @ATOM 1 C1 8.8864 7.9164 -5.8057 C.3 1 <0> -0.1538 2 C2 8.2477 7.3469 -4.5373 C.3 1 <0> -0.1267 3 C3 7.0550 6.4673 -4.9176 C.3 1 <0> -0.1200 4 C4 6.4164 5.8978 -3.6493 C.3 1 <0> -0.1157 5 C5 5.2236 5.0183 -4.0296 C.3 1 <0> -0.1568 6 C6 4.5946 4.4573 -2.7803 C.2 1 <0> 0.3444 7 O1 5.0530 4.7326 -1.6975 O.2 1 <0> -0.4005 8 C7 3.3935 3.5528 -2.8822 C.3 1 <0> -0.1833 9 C8 2.9621 3.1330 -1.5006 C.2 1 <0> 0.5056 10 O2 3.5701 3.5293 -0.5289 O.2 1 <0> -0.4829 11 N1 1.9007 2.3172 -1.3449 N.am 1 <0> -0.7180 12 C9 1.4813 1.9091 -0.0018 C.3 1 <0> 0.0869 13 H1 1.6877 2.6976 0.7219 H 1 <0> 0.1314 14 C10 -0.0188 1.5384 0.0105 C.3 1 <0> -0.1645 15 C11 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0529 16 O3 1.4038 -0.3952 -0.0397 O.3 1 <0> -0.3527 17 C12 2.1694 0.6183 0.4036 C.2 1 <0> 0.4717 18 O4 3.2093 0.5196 1.0109 O.2 1 <0> -0.4205 19 H2 9.7361 8.5430 -5.5348 H 1 <0> 0.0541 20 H3 9.2262 7.0979 -6.4404 H 1 <0> 0.0534 21 H4 8.1518 8.5139 -6.3456 H 1 <0> 0.0534 22 H5 7.9079 8.1653 -3.9027 H 1 <0> 0.0620 23 H6 8.9823 6.7493 -3.9975 H 1 <0> 0.0620 24 H7 7.3948 5.6489 -5.5523 H 1 <0> 0.0624 25 H8 6.3204 7.0648 -5.4575 H 1 <0> 0.0627 26 H9 6.0765 6.7163 -3.0146 H 1 <0> 0.0694 27 H10 7.1509 5.3003 -3.1094 H 1 <0> 0.0692 28 H11 5.5353 4.2675 -4.6119 H 1 <0> 0.0890 29 H12 4.4890 5.6158 -4.5694 H 1 <0> 0.0986 30 H13 3.6310 2.7425 -3.4179 H 1 <0> 0.1138 31 H14 2.5780 4.0855 -3.3713 H 1 <0> 0.1297 32 H15 1.4144 2.0003 -2.1221 H 1 <0> 0.4071 33 H16 -0.5176 1.9217 -0.8797 H 1 <0> 0.1054 34 H17 -0.5005 1.9120 0.9141 H 1 <0> 0.1079 35 H18 -0.4672 -0.3896 0.9071 H 1 <0> 0.0928 36 H19 -0.5178 -0.3805 -0.8790 H 1 <0> 0.1097 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 10 2 23 9 11 am 24 11 12 1 25 11 32 1 26 12 13 1 27 12 17 1 28 12 14 1 29 14 15 1 30 14 33 1 31 14 34 1 32 15 16 1 33 15 35 1 34 15 36 1 35 16 17 1 36 17 18 2 @MOLECULE ZINC04658574 8 7 0 0 0 SMALL USER_CHARGES 2-sulfanylacetic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.1078 2 C2 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4790 3 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6106 4 S1 2.9673 3.6322 -0.0068 S.3 1 <0> -0.2094 5 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0839 6 H2 0.7441 3.4725 0.9036 H 1 <0> 0.0839 7 H3 2.8911 4.9751 0.0012 H 1 <0> 0.0389 8 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7579 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 2 6 2 8 1 7 4 7 1 @MOLECULE ZINC04102233 26 26 0 0 0 SMALL USER_CHARGES 3-hydroxy-N-(2-oxotetrahydrofuran-3-yl)-butanamide @ATOM 1 C1 4.9464 2.5984 5.8138 C.3 1 <0> -0.1870 2 C2 4.6918 2.6444 4.3058 C.3 1 <0> 0.1167 3 H1 5.5820 2.3045 3.7765 H 1 <0> 0.1059 4 C3 3.5131 1.7324 3.9595 C.3 1 <0> -0.1739 5 C4 3.3399 1.6817 2.4634 C.2 1 <0> 0.5113 6 O1 4.0857 2.3128 1.7448 O.2 1 <0> -0.5013 7 N1 2.3561 0.9350 1.9239 N.am 1 <0> -0.7203 8 C5 2.1878 0.8856 0.4694 C.3 1 <0> 0.0851 9 H2 3.1500 0.9876 -0.0323 H 1 <0> 0.1326 10 C6 1.4854 -0.4257 0.0442 C.3 1 <0> -0.1657 11 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0520 12 O2 -0.0176 1.4495 0.0100 O.3 1 <0> -0.3475 13 C8 1.2224 1.9574 0.0009 C.2 1 <0> 0.4705 14 O3 1.5215 3.0813 -0.3265 O.2 1 <0> -0.4271 15 O4 4.3879 3.9848 3.9148 O.3 1 <0> -0.5473 16 H3 5.1782 1.5759 6.1121 H 1 <0> 0.0677 17 H4 5.7861 3.2481 6.0605 H 1 <0> 0.0700 18 H5 4.0562 2.9383 6.3431 H 1 <0> 0.0598 19 H6 2.6045 2.1234 4.4175 H 1 <0> 0.0992 20 H7 3.7073 0.7285 4.3371 H 1 <0> 0.1063 21 H8 1.7596 0.4302 2.4986 H 1 <0> 0.4059 22 H9 1.6450 -1.2091 0.7850 H 1 <0> 0.1086 23 H10 1.8256 -0.7463 -0.9405 H 1 <0> 0.1078 24 H11 -0.5205 -0.3893 0.8776 H 1 <0> 0.0992 25 H12 -0.4668 -0.3787 -0.9079 H 1 <0> 0.1019 26 H13 3.6055 4.3530 4.3476 H 1 <0> 0.3697 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 19 1 10 4 20 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 21 1 15 8 9 1 16 8 13 1 17 8 10 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 1 22 11 24 1 23 11 25 1 24 12 13 1 25 13 14 2 26 15 26 1 @MOLECULE ZINC03870602 60 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1537 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1206 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1174 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1504 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.1031 7 H1 -2.2249 -4.4827 0.8411 H 1 <0> 0.0962 8 C7 -4.2559 -4.6531 0.1434 C.3 1 <0> -0.1478 9 C8 -4.2249 -6.1783 0.2604 C.3 1 <0> -0.1071 10 C9 -5.6536 -6.7085 0.3969 C.3 1 <0> -0.0764 11 H2 -6.1647 -6.2195 1.2262 H 1 <0> 0.0939 12 C10 -6.4389 -6.5038 -0.9235 C.3 1 <0> 0.1093 13 H3 -5.7948 -6.6693 -1.7872 H 1 <0> 0.0718 14 C11 -7.5304 -7.5989 -0.8324 C.3 1 <0> -0.2190 15 C12 -6.8262 -8.7831 -0.1942 C.2 1 <0> 0.3733 16 O1 -7.1462 -9.9434 -0.2915 O.2 1 <0> -0.4292 17 C13 -5.6476 -8.2391 0.5905 C.3 1 <0> -0.1449 18 H4 -4.7185 -8.6596 0.2058 H 1 <0> 0.1069 19 C14 -5.8009 -8.5790 2.0744 C.3 1 <0> -0.1023 20 C15 -5.6688 -10.0910 2.2675 C.3 1 <0> -0.1289 21 C16 -5.8221 -10.4309 3.7514 C.3 1 <0> -0.1167 22 C17 -5.6899 -11.9429 3.9445 C.3 1 <0> -0.1203 23 C18 -5.8433 -12.2829 5.4284 C.3 1 <0> -0.0928 24 C19 -5.7111 -13.7949 5.6215 C.3 1 <0> -0.1840 25 C20 -5.8622 -14.1297 7.0830 C.2 1 <0> 0.4875 26 O2 -6.0575 -13.2413 7.8949 O.co2 1 <0> -0.7004 27 O3 -5.7891 -15.2889 7.4536 O.co2 1 <0> -0.7101 28 O4 -7.0233 -5.2006 -0.9704 O.3 1 <0> -0.5534 29 O5 -2.2631 -4.5849 -1.2221 O.3 1 <0> -0.5606 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0527 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0525 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 33 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0604 34 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0607 35 H10 -1.9435 -0.1821 0.9097 H 1 <0> 0.0597 36 H11 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0590 37 H12 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0671 38 H13 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 39 H14 -3.3581 -2.2415 0.9121 H 1 <0> 0.0703 40 H15 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0636 41 H16 -4.7169 -4.2296 1.0358 H 1 <0> 0.0706 42 H17 -4.8348 -4.3677 -0.7349 H 1 <0> 0.0760 43 H18 -3.7639 -6.6018 -0.6320 H 1 <0> 0.0696 44 H19 -3.6460 -6.4637 1.1387 H 1 <0> 0.0682 45 H20 -8.3554 -7.2628 -0.2042 H 1 <0> 0.1128 46 H21 -7.8906 -7.8611 -1.8272 H 1 <0> 0.0918 47 H22 -5.0244 -8.0705 2.6458 H 1 <0> 0.0754 48 H23 -6.7809 -8.2526 2.4225 H 1 <0> 0.0650 49 H24 -6.4453 -10.5995 1.6961 H 1 <0> 0.0731 50 H25 -4.6888 -10.4174 1.9194 H 1 <0> 0.0607 51 H26 -5.0456 -9.9224 4.3228 H 1 <0> 0.0595 52 H27 -6.8021 -10.1045 4.0995 H 1 <0> 0.0586 53 H28 -6.4665 -12.4515 3.3731 H 1 <0> 0.0544 54 H29 -4.7100 -12.2694 3.5964 H 1 <0> 0.0540 55 H30 -5.0668 -11.7743 5.9998 H 1 <0> 0.0569 56 H31 -6.8233 -11.9564 5.7765 H 1 <0> 0.0567 57 H32 -6.4876 -14.3034 5.0501 H 1 <0> 0.0541 58 H33 -4.7311 -14.1213 5.2734 H 1 <0> 0.0541 59 H34 -7.5256 -5.0237 -1.7776 H 1 <0> 0.3782 60 H35 -2.7489 -4.3018 -2.0088 H 1 <0> 0.3705 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 1 21 8 41 1 22 8 42 1 23 9 10 1 24 9 43 1 25 9 44 1 26 10 11 1 27 10 17 1 28 10 12 1 29 12 13 1 30 12 14 1 31 12 28 1 32 14 15 1 33 14 45 1 34 14 46 1 35 15 16 2 36 15 17 1 37 17 18 1 38 17 19 1 39 19 20 1 40 19 47 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 1 46 21 51 1 47 21 52 1 48 22 23 1 49 22 53 1 50 22 54 1 51 23 24 1 52 23 55 1 53 23 56 1 54 24 25 1 55 24 57 1 56 24 58 1 57 25 26 2 58 25 27 1 59 28 59 1 60 29 60 1 @MOLECULE ZINC01532391 27 26 0 0 0 SMALL USER_CHARGES 2-butanoylamino-4-hydroxy-butanoic acid @ATOM 1 C1 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1504 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1093 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1374 4 C4 -0.7181 1.5718 1.2479 C.2 1 <0> 0.5123 5 O1 -1.7145 2.2562 1.1498 O.2 1 <0> -0.5472 6 N1 -0.2416 1.2460 2.4658 N.am 1 <0> -0.7053 7 C5 -0.9273 1.7184 3.6711 C.3 1 <0> 0.1038 8 H1 -2.0023 1.7415 3.4921 H 1 <0> 0.0898 9 C6 -0.6242 0.7720 4.8344 C.3 1 <0> -0.1087 10 C7 -1.2235 -0.6049 4.5412 C.3 1 <0> 0.0779 11 O2 -0.9404 -1.4888 5.6277 O.3 1 <0> -0.5748 12 C8 -0.4450 3.1047 4.0126 C.2 1 <0> 0.4599 13 O3 0.3862 3.6429 3.3202 O.co2 1 <0> -0.6277 14 H2 -0.0218 0.0093 -2.4963 H 1 <0> 0.0512 15 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0539 16 H4 0.9860 1.4765 -2.4981 H 1 <0> 0.0534 17 H5 -1.7753 1.2154 -1.2238 H 1 <0> 0.0664 18 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.0700 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0848 20 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0904 21 H9 0.5554 0.6986 2.5442 H 1 <0> 0.3918 22 H10 0.4551 0.6800 4.9562 H 1 <0> 0.0678 23 H11 -1.0605 1.1706 5.7503 H 1 <0> 0.0935 24 H12 -2.3028 -0.5129 4.4194 H 1 <0> 0.0446 25 H13 -0.7872 -1.0035 3.6253 H 1 <0> 0.0421 26 H14 -1.2914 -2.3821 5.5097 H 1 <0> 0.3722 27 O4 -0.9389 3.7417 5.0860 O.co2 1 <0> -0.7650 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 21 1 15 7 8 1 16 7 9 1 17 7 12 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 26 1 25 12 13 2 26 12 27 1 @MOLECULE ZINC01532392 27 26 0 0 0 SMALL USER_CHARGES 2-butanoylamino-4-hydroxy-butanoic acid @ATOM 1 C1 3.7710 1.7845 -0.0244 C.3 1 <0> -0.1504 2 C2 2.4566 1.0015 -0.0160 C.3 1 <0> -0.1093 3 C3 1.2803 1.9798 0.0005 C.3 1 <0> -0.1375 4 C4 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5123 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5472 6 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.7053 7 C5 -2.4492 1.1169 0.0197 C.3 1 <0> 0.1037 8 H1 -2.3335 0.2109 -0.5752 H 1 <0> 0.0899 9 C6 -3.5593 1.9824 -0.5799 C.3 1 <0> -0.1087 10 C7 -3.2530 2.2555 -2.0539 C.3 1 <0> 0.0779 11 O2 -4.2898 3.0639 -2.6140 O.3 1 <0> -0.5748 12 C8 -2.8108 0.7458 1.4349 C.2 1 <0> 0.4599 13 O3 -2.0909 1.0738 2.3481 O.co2 1 <0> -0.6277 14 H2 3.8288 2.4070 0.8685 H 1 <0> 0.0534 15 H3 4.6090 1.0875 -0.0361 H 1 <0> 0.0539 16 H4 3.8118 2.4166 -0.9114 H 1 <0> 0.0512 17 H5 2.4158 0.3693 0.8710 H 1 <0> 0.0700 18 H6 2.3988 0.3789 -0.9088 H 1 <0> 0.0664 19 H7 1.3211 2.6120 -0.8866 H 1 <0> 0.0848 20 H8 1.3381 2.6024 0.8933 H 1 <0> 0.0904 21 H9 -1.2037 2.8365 0.0232 H 1 <0> 0.3918 22 H10 -4.5122 1.4596 -0.4976 H 1 <0> 0.0935 23 H11 -3.6154 2.9273 -0.0394 H 1 <0> 0.0678 24 H12 -2.3001 2.7783 -2.1362 H 1 <0> 0.0422 25 H13 -3.1969 1.3106 -2.5944 H 1 <0> 0.0446 26 H14 -4.1610 3.2769 -3.5484 H 1 <0> 0.3722 27 O4 -3.9325 0.0508 1.6808 O.co2 1 <0> -0.7650 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 21 1 15 7 8 1 16 7 9 1 17 7 12 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 26 1 25 12 13 2 26 12 27 1 @MOLECULE ZINC04658567 12 12 0 0 0 SMALL USER_CHARGES tetrahydrofuran-2-one @ATOM 1 C1 1.4854 -0.4257 0.0442 C.3 1 <0> -0.1575 2 C2 2.1878 0.8856 0.4694 C.3 1 <0> -0.1888 3 C3 1.2224 1.9574 0.0009 C.2 1 <0> 0.4832 4 O1 1.5215 3.0813 -0.3265 O.2 1 <0> -0.4528 5 O2 -0.0176 1.4495 0.0100 O.3 1 <0> -0.3523 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0537 7 H1 1.6450 -1.2091 0.7850 H 1 <0> 0.1006 8 H2 1.8256 -0.7463 -0.9405 H 1 <0> 0.0905 9 H3 2.3103 0.9237 1.5518 H 1 <0> 0.1162 10 H4 3.1514 0.9861 -0.0299 H 1 <0> 0.1120 11 H5 -0.5205 -0.3893 0.8776 H 1 <0> 0.0983 12 H6 -0.4668 -0.3787 -0.9079 H 1 <0> 0.0968 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 11 1 12 6 12 1 @MOLECULE ZINC03870515 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4636 0.0101 C.3 1 <0> -0.0420 2 C2 1.4163 1.9970 -0.0007 C.3 1 <0> 0.0595 3 H1 1.9282 1.6467 -0.8971 H 1 <0> 0.0942 4 C3 2.1538 1.4881 1.2412 C.3 1 <0> 0.0717 5 H2 3.1920 1.8186 1.2095 H 1 <0> 0.0970 6 C4 2.1040 -0.0424 1.2610 C.3 1 <0> 0.1006 7 H3 2.5785 -0.4103 2.1707 H 1 <0> 0.1214 8 C5 0.6443 -0.5002 1.2251 C.3 1 <0> 0.0465 9 H4 0.1192 -0.1073 2.0957 H 1 <0> 0.1637 10 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.4922 11 C6 0.5894 -2.0291 1.2443 C.3 1 <0> 0.0539 12 O1 -0.7718 -2.4558 1.3282 O.3 1 <0> -0.5818 13 O2 2.7946 -0.5571 0.1208 O.3 1 <0> -0.5617 14 O3 1.5239 2.0035 2.4157 O.3 1 <0> -0.5538 15 O4 1.3941 3.4258 0.0085 O.3 1 <0> -0.5403 16 H5 -0.5288 1.8147 0.9066 H 1 <0> 0.1433 17 H6 -0.5458 1.8242 -0.8727 H 1 <0> 0.1376 18 H7 -0.9439 -0.3520 -0.0448 H 1 <0> 0.4402 19 H8 1.0371 -2.4202 0.3306 H 1 <0> 0.0821 20 H9 1.1409 -2.4017 2.1075 H 1 <0> 0.0961 21 H10 -0.8826 -3.4163 1.3447 H 1 <0> 0.4121 22 H11 3.7266 -0.3029 0.0776 H 1 <0> 0.4132 23 H12 1.5149 2.9692 2.4656 H 1 <0> 0.4072 24 H13 0.9388 3.8170 -0.7496 H 1 <0> 0.4008 25 H14 0.5177 -0.3280 -0.8025 H 1 <0> 0.4308 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 10 18 1 18 10 25 1 19 11 12 1 20 11 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC01530804 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1414 1.1782 1.1025 C.3 1 <0> -0.1657 2 C2 -0.0047 -0.3406 0.9788 C.3 1 <0> 0.2393 3 O1 0.4336 -0.6809 -0.3520 O.3 1 <0> -0.3486 4 C3 1.8586 -0.8253 -0.2194 C.3 1 <0> 0.0180 5 H1 2.3279 0.1582 -0.1959 H 1 <0> 0.0955 6 C4 2.4671 -1.6561 -1.3282 C.3 1 <0> 0.0615 7 O2 1.9135 -2.9701 -1.3154 O.3 1 <0> -0.3068 8 C5 2.1315 -3.6952 -0.1268 C.3 1 <0> 0.2582 9 C6 1.5886 -2.9749 1.1170 C.3 1 <0> 0.0223 10 H2 0.5124 -3.1112 1.2238 H 1 <0> 0.1391 11 C7 1.9968 -1.5000 1.1552 C.3 1 <0> 0.0492 12 H3 2.9929 -1.3657 1.5768 H 1 <0> 0.1317 13 O3 0.9684 -0.8158 1.9209 O.3 1 <0> -0.3662 14 O4 2.3254 -3.6306 2.1835 O.3 1 <0> -0.3622 15 C8 3.5307 -4.1478 1.6005 C.3 1 <0> 0.2431 16 O5 3.5253 -3.8561 0.1888 O.3 1 <0> -0.3666 17 C9 4.7443 -3.4871 2.2574 C.3 1 <0> -0.1505 18 C10 3.5958 -5.6617 1.8124 C.3 1 <0> -0.1864 19 C11 1.4685 -5.0698 -0.2356 C.3 1 <0> 0.0825 20 O6 2.1389 -5.8445 -1.2317 O.3 1 <0> -0.7265 21 S1 1.5597 -7.2386 -1.4254 S.o2 1 <0> 2.6826 22 O7 2.4548 -7.9350 -2.2815 O.2 1 <0> -1.0652 23 O8 1.2135 -7.7177 -0.1332 O.2 1 <0> -1.0999 24 N1 0.1411 -7.0674 -2.2625 N.2 1 <0> -1.3687 25 C12 -1.3558 -1.0027 1.2569 C.3 1 <0> -0.1582 26 H4 0.8207 1.6475 0.8968 H 1 <0> 0.0616 27 H5 -0.8808 1.5361 0.3860 H 1 <0> 0.0773 28 H6 -0.4614 1.4331 2.1128 H 1 <0> 0.0749 29 H7 2.2585 -1.1852 -2.2889 H 1 <0> 0.1202 30 H8 3.5458 -1.7168 -1.1842 H 1 <0> 0.0862 31 H9 4.7535 -3.7210 3.3219 H 1 <0> 0.0808 32 H10 5.6571 -3.8626 1.7950 H 1 <0> 0.0792 33 H11 4.6869 -2.4069 2.1231 H 1 <0> 0.0625 34 H12 2.5933 -6.0827 1.7363 H 1 <0> 0.0832 35 H13 4.2360 -6.1079 1.0514 H 1 <0> 0.0832 36 H14 4.0046 -5.8730 2.8005 H 1 <0> 0.0768 37 H15 1.5314 -5.5806 0.7253 H 1 <0> 0.1099 38 H16 0.4218 -4.9473 -0.5141 H 1 <0> 0.1013 39 H17 -0.3863 -7.8495 -2.4881 H 1 <0> 0.3260 40 H18 -2.0938 -0.6361 0.5434 H 1 <0> 0.0779 41 H19 -1.2583 -2.0836 1.1559 H 1 <0> 0.0696 42 H20 -1.6777 -0.7600 2.2696 H 1 <0> 0.0781 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 13 1 6 2 3 1 7 2 25 1 8 3 4 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 29 1 14 6 30 1 15 7 8 1 16 8 16 1 17 8 9 1 18 8 19 1 19 9 10 1 20 9 11 1 21 9 14 1 22 11 12 1 23 11 13 1 24 14 15 1 25 15 16 1 26 15 17 1 27 15 18 1 28 17 31 1 29 17 32 1 30 17 33 1 31 18 34 1 32 18 35 1 33 18 36 1 34 19 20 1 35 19 37 1 36 19 38 1 37 20 21 1 38 21 22 2 39 21 23 2 40 21 24 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 @MOLECULE ZINC03870514 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4636 0.0101 C.3 1 <0> -0.0404 2 C2 1.4163 1.9970 -0.0007 C.3 1 <0> 0.0563 3 H1 1.3994 3.0868 0.0071 H 1 <0> 0.1053 4 C3 2.1538 1.4881 1.2412 C.3 1 <0> 0.0698 5 H2 3.1920 1.8186 1.2095 H 1 <0> 0.0988 6 C4 2.1040 -0.0424 1.2610 C.3 1 <0> 0.1037 7 H3 2.5785 -0.4103 2.1707 H 1 <0> 0.1111 8 C5 0.6443 -0.5002 1.2251 C.3 1 <0> 0.0487 9 H4 0.1192 -0.1073 2.0957 H 1 <0> 0.1594 10 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.4934 11 C6 0.5894 -2.0291 1.2443 C.3 1 <0> 0.0539 12 O1 -0.7718 -2.4558 1.3282 O.3 1 <0> -0.5827 13 O2 2.7946 -0.5571 0.1208 O.3 1 <0> -0.5455 14 O3 1.5239 2.0035 2.4157 O.3 1 <0> -0.5494 15 O4 2.0871 1.5386 -1.1763 O.3 1 <0> -0.5412 16 H5 -0.5288 1.8147 0.9066 H 1 <0> 0.1439 17 H6 -0.5458 1.8242 -0.8727 H 1 <0> 0.1382 18 H7 -0.9439 -0.3520 -0.0448 H 1 <0> 0.4364 19 H8 1.0371 -2.4202 0.3306 H 1 <0> 0.0818 20 H9 1.1409 -2.4017 2.1075 H 1 <0> 0.0947 21 H10 -0.8826 -3.4163 1.3447 H 1 <0> 0.4113 22 H11 3.7266 -0.3029 0.0776 H 1 <0> 0.4092 23 H12 1.5149 2.9692 2.4656 H 1 <0> 0.4015 24 H13 1.6713 1.8220 -2.0021 H 1 <0> 0.3948 25 H14 0.5177 -0.3280 -0.8025 H 1 <0> 0.4339 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 10 18 1 18 10 25 1 19 11 12 1 20 11 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC32821825 56 55 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid @ATOM 1 C1 5.2572 2.0359 -5.2026 C.3 1 <0> -0.1479 2 C2 4.3667 2.1694 -3.9656 C.3 1 <0> -0.1086 3 C3 4.6220 3.4990 -3.3039 C.2 1 <0> -0.1667 4 C4 3.6214 4.3026 -3.0408 C.2 1 <0> -0.1520 5 C5 2.2040 3.8319 -3.2419 C.3 1 <0> -0.0907 6 C6 1.4033 4.0618 -1.9586 C.3 1 <0> 0.1546 7 H1 1.9052 3.6256 -1.0824 H 1 <0> 0.0537 8 C7 0.0220 3.4804 -2.1174 C.2 1 <0> -0.1939 9 C8 -0.3945 2.5235 -1.2951 C.2 1 <0> -0.1121 10 C9 -1.7429 1.9559 -1.4501 C.2 1 <0> -0.1514 11 C10 -2.1240 0.9325 -0.6933 C.2 1 <0> -0.1209 12 C11 -1.2331 0.4463 0.4207 C.3 1 <0> -0.0843 13 C12 -1.9823 0.5091 1.7268 C.2 1 <0> -0.1677 14 C13 -2.0546 -0.5517 2.4921 C.2 1 <0> -0.1383 15 C14 -1.2513 -1.7810 2.1537 C.3 1 <0> -0.0849 16 C15 -0.4425 -2.1989 3.3547 C.2 1 <0> -0.1724 17 C16 -0.5237 -3.4267 3.8041 C.2 1 <0> -0.1350 18 C17 -1.3003 -4.4619 3.0320 C.3 1 <0> -0.0907 19 C18 -0.4365 -5.6769 2.8115 C.2 1 <0> -0.1758 20 C19 -0.8469 -6.8541 3.2138 C.2 1 <0> -0.1393 21 C20 -2.0916 -6.9711 4.0551 C.3 1 <0> -0.0879 22 C21 -3.1231 -7.8317 3.3228 C.3 1 <0> -0.1528 23 C22 -4.3679 -7.9488 4.1642 C.2 1 <0> 0.4574 24 O1 -4.4243 -7.4001 5.2392 O.co2 1 <0> -0.6420 25 O2 -5.4140 -8.6625 3.7193 O.co2 1 <0> -0.7779 26 O3 1.3034 5.4645 -1.7044 O.3 1 <0> -0.5944 27 H2 5.0708 1.0653 -5.6856 H 1 <0> 0.0562 28 H3 6.3136 2.0992 -4.9025 H 1 <0> 0.0543 29 H4 5.0274 2.8471 -5.9091 H 1 <0> 0.0543 30 H5 3.3103 2.1061 -4.2657 H 1 <0> 0.0752 31 H6 4.5964 1.3582 -3.2591 H 1 <0> 0.0693 32 H7 5.6486 3.7948 -3.0418 H 1 <0> 0.1100 33 H8 3.8158 5.3209 -2.6731 H 1 <0> 0.1143 34 H9 1.7441 4.3955 -4.0670 H 1 <0> 0.0781 35 H10 2.2050 2.7594 -3.4863 H 1 <0> 0.0918 36 H11 -0.6414 3.8482 -2.9140 H 1 <0> 0.1165 37 H12 0.2689 2.1557 -0.4984 H 1 <0> 0.1206 38 H13 -2.4356 2.3788 -2.1926 H 1 <0> 0.1161 39 H14 -3.0898 0.4401 -0.8799 H 1 <0> 0.1181 40 H15 -0.9303 -0.5922 0.2213 H 1 <0> 0.0893 41 H16 -0.3388 1.0841 0.4799 H 1 <0> 0.0788 42 H17 -2.4684 1.4456 2.0375 H 1 <0> 0.1100 43 H18 -2.7016 -0.5451 3.3816 H 1 <0> 0.1139 44 H19 -1.9319 -2.5966 1.8681 H 1 <0> 0.0888 45 H20 -0.5747 -1.5577 1.3156 H 1 <0> 0.0799 46 H21 0.2160 -1.4729 3.8540 H 1 <0> 0.1070 47 H22 -0.0250 -3.7021 4.7451 H 1 <0> 0.1109 48 H23 -2.1968 -4.7479 3.6016 H 1 <0> 0.0970 49 H24 -1.6013 -4.0447 2.0597 H 1 <0> 0.0813 50 H25 0.5386 -5.5753 2.3127 H 1 <0> 0.1034 51 H26 -0.2829 -7.7572 2.9375 H 1 <0> 0.1060 52 H27 -1.8405 -7.4396 5.0181 H 1 <0> 0.0714 53 H28 -2.5097 -5.9693 4.2327 H 1 <0> 0.0781 54 H29 -3.3742 -7.3631 2.3598 H 1 <0> 0.0627 55 H30 -2.7050 -8.8335 3.1451 H 1 <0> 0.0627 56 H31 0.7597 5.8257 -0.8190 H 1 <0> 0.4058 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 2 19 8 36 1 20 9 10 1 21 9 37 1 22 10 11 2 23 10 38 1 24 11 12 1 25 11 39 1 26 12 13 1 27 12 40 1 28 12 41 1 29 13 14 2 30 13 42 1 31 14 15 1 32 14 43 1 33 15 16 1 34 15 44 1 35 15 45 1 36 16 17 2 37 16 46 1 38 17 18 1 39 17 47 1 40 18 19 1 41 18 48 1 42 18 49 1 43 19 20 2 44 19 50 1 45 20 21 1 46 20 51 1 47 21 22 1 48 21 52 1 49 21 53 1 50 22 23 1 51 22 54 1 52 22 55 1 53 23 24 2 54 23 25 1 55 26 56 1 @MOLECULE ZINC04658554 6 5 0 0 0 SMALL USER_CHARGES oxaldehydic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3180 2 O1 1.0251 1.6939 0.0014 O.2 1 <0> -0.4632 3 C2 -1.3135 1.8035 0.0181 C.2 1 <0> 0.4073 4 O2 -1.3299 3.0161 0.0248 O.co2 1 <0> -0.6012 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0796 6 O3 -2.4698 1.1148 0.0198 O.co2 1 <0> -0.7404 @BOND 1 1 2 2 2 1 3 1 3 1 5 1 4 3 4 2 5 3 6 1 @MOLECULE ZINC00155368 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0072 2 N1 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.3372 3 C2 0.0051 -0.6387 -1.1549 C.ar 1 <0> 0.1376 4 C3 0.0232 -2.0205 -1.2113 C.ar 1 <0> -0.1180 5 C4 0.0387 -2.7464 -0.0331 C.ar 1 <0> 0.0209 6 C5 0.0355 -2.0450 1.1784 C.ar 1 <0> -0.1345 7 C6 0.0217 -0.6497 1.1493 C.ar 1 <0> 0.1759 8 C7 0.0510 -2.7699 2.4667 C.2 1 <0> 0.5653 9 O1 0.0481 -2.1506 3.5126 O.2 1 <0> -0.5074 10 N2 0.0685 -4.1175 2.4815 N.am 1 <0> -0.8320 11 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1272 12 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.1290 13 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.1282 14 H4 -0.0070 -0.0697 -2.0728 H 1 <0> 0.2141 15 H5 0.0248 -2.5277 -2.1648 H 1 <0> 0.1948 16 H6 0.0526 -3.8262 -0.0479 H 1 <0> 0.1793 17 H7 0.0230 -0.0949 2.0759 H 1 <0> 0.2191 18 H8 0.0709 -4.6117 1.6469 H 1 <0> 0.4054 19 H9 0.0788 -4.5931 3.3269 H 1 <0> 0.4251 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 8 1 15 7 17 1 16 8 9 2 17 8 10 am 18 10 18 1 19 10 19 1 @MOLECULE ZINC04501381 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7937 0.0576 1.2251 C.3 1 <0> -0.1474 2 C2 -0.0799 0.1505 -0.0275 C.3 1 <0> -0.0878 3 H1 -0.3632 1.1894 -0.1966 H 1 <0> 0.0627 4 C3 0.7034 -0.3676 -1.2353 C.3 1 <0> -0.0933 5 C4 2.0681 0.3219 -1.2920 C.3 1 <0> -0.1882 6 C5 2.8397 -0.1884 -2.4816 C.2 1 <0> 0.4874 7 O1 2.3441 -1.0259 -3.2161 O.co2 1 <0> -0.6985 8 O2 3.9596 0.2362 -2.7097 O.co2 1 <0> -0.7111 9 C6 -1.3332 -0.6925 0.1642 C.3 1 <0> -0.0710 10 H2 -1.9123 -0.3380 1.0160 H 1 <0> 0.0642 11 C7 -0.9536 -2.1847 0.3639 C.3 1 <0> -0.1242 12 C8 -1.3941 -2.9276 -0.9304 C.3 1 <0> -0.1111 13 C9 -1.5113 -1.7741 -1.9410 C.3 1 <0> -0.1230 14 H3 -0.4845 -1.4282 -2.1737 H 1 <0> 0.1297 15 C10 -2.2268 -0.7036 -1.0912 C.3 1 <0> -0.0359 16 C11 -2.3511 0.5836 -1.8556 C.3 1 <0> 0.1223 17 H4 -1.3698 1.0667 -1.9734 H 1 <0> 0.0589 18 C12 -2.9277 0.3589 -3.2615 C.3 1 <0> -0.1402 19 C13 -3.3267 -1.0754 -3.5339 C.3 1 <0> -0.0651 20 H5 -4.2090 -1.3302 -2.9330 H 1 <0> 0.0751 21 C14 -2.2068 -2.0662 -3.2340 C.3 1 <0> -0.0696 22 H6 -1.4469 -1.9733 -4.0347 H 1 <0> 0.0704 23 C15 -2.7665 -3.4877 -3.3070 C.3 1 <0> -0.1076 24 C16 -3.2895 -3.7342 -4.7281 C.3 1 <0> -0.1106 25 C17 -3.0853 -2.4871 -5.5811 C.3 1 <0> -0.0745 26 H7 -2.0074 -2.2716 -5.6341 H 1 <0> 0.0771 27 C18 -3.7949 -1.2755 -4.9832 C.3 1 <0> -0.0471 28 C19 -3.4869 -0.0396 -5.8243 C.3 1 <0> -0.1072 29 C20 -3.9201 -0.2588 -7.2743 C.3 1 <0> -0.1490 30 C21 -3.2364 -1.4937 -7.8581 C.3 1 <0> 0.1034 31 H8 -2.1560 -1.3406 -7.8651 H 1 <0> 0.0551 32 C22 -3.5654 -2.7269 -7.0127 C.3 1 <0> -0.1052 33 O3 -3.6910 -1.7025 -9.1973 O.3 1 <0> -0.5719 34 C23 -5.3105 -1.5034 -4.9506 C.3 1 <0> -0.1418 35 O4 -3.1995 1.4945 -1.1366 O.3 1 <0> -0.5698 36 C24 -3.6053 -1.1717 -0.6017 C.3 1 <0> -0.1327 37 H9 1.6926 0.6584 1.0865 H 1 <0> 0.0590 38 H10 0.2369 0.4299 2.0849 H 1 <0> 0.0432 39 H11 1.0742 -0.9817 1.3961 H 1 <0> 0.0540 40 H12 0.8440 -1.4445 -1.1425 H 1 <0> 0.0683 41 H13 0.1487 -0.1509 -2.1483 H 1 <0> 0.0693 42 H14 1.9276 1.3988 -1.3848 H 1 <0> 0.0503 43 H15 2.6228 0.1052 -0.3790 H 1 <0> 0.0584 44 H16 0.1226 -2.2788 0.4984 H 1 <0> 0.0710 45 H17 -1.4808 -2.5915 1.2252 H 1 <0> 0.0536 46 H18 -0.6113 -3.6231 -1.2461 H 1 <0> 0.0603 47 H19 -2.3311 -3.4501 -0.7929 H 1 <0> 0.0648 48 H20 -3.8016 1.0120 -3.3917 H 1 <0> 0.0640 49 H21 -2.1750 0.6759 -3.9975 H 1 <0> 0.0667 50 H22 -1.9774 -4.2034 -3.0810 H 1 <0> 0.0646 51 H23 -3.5821 -3.5984 -2.5949 H 1 <0> 0.0584 52 H24 -2.7282 -4.5649 -5.1690 H 1 <0> 0.0578 53 H25 -4.3408 -4.0084 -4.6908 H 1 <0> 0.0597 54 H26 -4.0221 0.8211 -5.4180 H 1 <0> 0.0660 55 H27 -2.4141 0.1613 -5.7996 H 1 <0> 0.0682 56 H28 -5.0006 -0.3684 -7.3384 H 1 <0> 0.0689 57 H29 -3.6297 0.6175 -7.8651 H 1 <0> 0.0566 58 H30 -3.0337 -3.5905 -7.4252 H 1 <0> 0.0637 59 H31 -4.6307 -2.9272 -7.0403 H 1 <0> 0.0694 60 H32 -3.5061 -0.9651 -9.7948 H 1 <0> 0.3747 61 H33 -5.7991 -0.6348 -4.5091 H 1 <0> 0.0506 62 H34 -5.6779 -1.6496 -5.9663 H 1 <0> 0.0548 63 H35 -5.5322 -2.3877 -4.3532 H 1 <0> 0.0554 64 H36 -3.3225 2.3472 -1.5757 H 1 <0> 0.3680 65 H37 -3.8935 -0.5956 0.2776 H 1 <0> 0.0504 66 H38 -4.3414 -1.0221 -1.3915 H 1 <0> 0.0547 67 H39 -3.5591 -2.2298 -0.3437 H 1 <0> 0.0526 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 44 1 21 11 45 1 22 12 13 1 23 12 46 1 24 12 47 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 36 1 30 16 17 1 31 16 18 1 32 16 35 1 33 18 19 1 34 18 48 1 35 18 49 1 36 19 20 1 37 19 27 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 50 1 43 23 51 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 54 1 54 28 55 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 58 1 62 32 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE ZINC13540213 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0847 0.5721 -0.1911 C.3 1 <0> -0.1536 2 C2 -0.9415 -0.9420 -0.0240 C.3 1 <0> -0.1255 3 C3 -0.0242 -1.2395 1.1638 C.3 1 <0> -0.1217 4 C4 0.1189 -2.7536 1.3309 C.3 1 <0> -0.1115 5 C5 1.0362 -3.0511 2.5187 C.3 1 <0> -0.1675 6 C6 1.1772 -4.5424 2.6834 C.2 1 <0> 0.3838 7 O1 0.6006 -5.2937 1.9250 O.2 1 <0> -0.4632 8 C7 2.0092 -5.0842 3.7573 C.2 1 <0> -0.2307 9 C8 2.1341 -6.4049 3.9031 C.2 1 <0> -0.0527 10 C9 2.9914 -6.9631 5.0097 C.3 1 <0> -0.0603 11 H1 3.4237 -6.1565 5.6018 H 1 <0> 0.1074 12 C10 2.1656 -7.9170 5.9098 C.3 1 <0> 0.1138 13 H2 1.4625 -8.4998 5.3147 H 1 <0> 0.0767 14 C11 3.2604 -8.8285 6.5179 C.3 1 <0> -0.2174 15 C12 4.2511 -9.0368 5.3862 C.2 1 <0> 0.3779 16 O2 5.0183 -9.9617 5.2679 O.2 1 <0> -0.4285 17 C13 4.1008 -7.8667 4.4326 C.3 1 <0> -0.1337 18 H3 3.8122 -8.2263 3.4450 H 1 <0> 0.1113 19 C14 5.4151 -7.0884 4.3429 C.3 1 <0> -0.0824 20 C15 6.4579 -7.9400 3.6658 C.2 1 <0> -0.1888 21 C16 7.1225 -7.4694 2.6396 C.2 1 <0> -0.1298 22 C17 6.9679 -6.0245 2.2402 C.3 1 <0> -0.1061 23 C18 8.3467 -5.3655 2.1665 C.3 1 <0> -0.0866 24 C19 8.1898 -3.8986 1.7611 C.3 1 <0> -0.1829 25 C20 9.5479 -3.2494 1.6885 C.2 1 <0> 0.4875 26 O3 10.5486 -3.8998 1.9379 O.co2 1 <0> -0.6993 27 O4 9.6460 -2.0739 1.3803 O.co2 1 <0> -0.7091 28 O5 1.4814 -7.1874 6.9304 O.3 1 <0> -0.5530 29 H4 -0.1038 1.0122 -0.3705 H 1 <0> 0.0549 30 H5 -1.7382 0.7841 -1.0374 H 1 <0> 0.0521 31 H6 -1.5141 0.9987 0.7153 H 1 <0> 0.0526 32 H7 -1.9225 -1.3821 0.1553 H 1 <0> 0.0596 33 H8 -0.5121 -1.3686 -0.9305 H 1 <0> 0.0617 34 H9 0.9567 -0.7994 0.9845 H 1 <0> 0.0648 35 H10 -0.4537 -0.8129 2.0703 H 1 <0> 0.0615 36 H11 -0.8620 -3.1937 1.5102 H 1 <0> 0.0652 37 H12 0.5484 -3.1802 0.4244 H 1 <0> 0.0677 38 H13 2.0172 -2.6110 2.3394 H 1 <0> 0.1017 39 H14 0.6068 -2.6245 3.4252 H 1 <0> 0.0979 40 H15 2.5226 -4.4155 4.4324 H 1 <0> 0.1338 41 H16 1.6208 -7.0736 3.2280 H 1 <0> 0.1268 42 H17 3.7433 -8.3334 7.3603 H 1 <0> 0.1165 43 H18 2.8325 -9.7814 6.8295 H 1 <0> 0.0966 44 H19 5.2591 -6.1773 3.7653 H 1 <0> 0.0931 45 H20 5.7531 -6.8292 5.3462 H 1 <0> 0.0725 46 H21 6.6573 -8.9382 4.0265 H 1 <0> 0.1154 47 H22 7.7811 -8.1169 2.0799 H 1 <0> 0.1087 48 H23 6.4850 -5.9669 1.2647 H 1 <0> 0.0647 49 H24 6.3567 -5.5066 2.9794 H 1 <0> 0.0686 50 H25 8.8296 -5.4231 3.1421 H 1 <0> 0.0590 51 H26 8.9579 -5.8834 1.4274 H 1 <0> 0.0591 52 H27 7.7070 -3.8409 0.7855 H 1 <0> 0.0548 53 H28 7.5786 -3.3807 2.5002 H 1 <0> 0.0543 54 H29 0.9505 -7.7400 7.5202 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 2 40 20 46 1 41 21 22 1 42 21 47 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 52 1 51 24 53 1 52 25 26 2 53 25 27 1 54 28 54 1 @MOLECULE ZINC01687042 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2801 1.3827 0.3434 C.3 1 <0> -0.1263 2 C2 0.1747 -0.1379 0.2113 C.3 1 <0> 0.0336 3 C3 -1.2498 -0.7250 0.2473 C.3 1 <0> -0.0859 4 H1 -2.0133 -0.1012 -0.2175 H 1 <0> 0.0953 5 C4 -1.5448 -1.2056 1.6902 C.3 1 <0> -0.1263 6 C5 -0.7846 -2.4834 1.3130 C.3 1 <0> -0.1091 7 H2 -1.1986 -3.3904 1.7537 H 1 <0> 0.0847 8 C6 -1.2586 -2.2112 -0.1512 C.3 1 <0> -0.0795 9 C7 -2.6546 -2.7588 -0.4551 C.3 1 <0> -0.1283 10 C8 -0.2300 -2.5661 -1.2268 C.3 1 <0> -0.1382 11 C9 0.7344 -2.3831 1.4618 C.3 1 <0> -0.0906 12 C10 1.2185 -1.0119 0.9259 C.3 1 <0> -0.0238 13 H3 1.9923 -0.5261 1.5202 H 1 <0> 0.1266 14 O1 1.1977 -0.8261 -0.4973 O.3 1 <0> -0.3294 15 H4 1.3301 1.6713 0.3911 H 1 <0> 0.0665 16 H5 -0.1878 1.8557 -0.5200 H 1 <0> 0.0698 17 H6 -0.2268 1.7044 1.2531 H 1 <0> 0.0779 18 H7 -1.0511 -0.6123 2.4599 H 1 <0> 0.0730 19 H8 -2.6037 -1.3680 1.8909 H 1 <0> 0.0898 20 H9 -3.0925 -2.1989 -1.2814 H 1 <0> 0.0591 21 H10 -2.5804 -3.8114 -0.7283 H 1 <0> 0.0600 22 H11 -3.2853 -2.6561 0.4280 H 1 <0> 0.0584 23 H12 0.7578 -2.6452 -0.7729 H 1 <0> 0.0791 24 H13 -0.4968 -3.5187 -1.6844 H 1 <0> 0.0408 25 H14 -0.2182 -1.7874 -1.9893 H 1 <0> 0.0554 26 H15 1.0029 -2.5047 2.5112 H 1 <0> 0.0868 27 H16 1.2071 -3.1723 0.8773 H 1 <0> 0.0805 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 12 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 8 1 10 3 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 10 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 12 1 26 11 26 1 27 11 27 1 28 12 13 1 29 12 14 1 @MOLECULE ZINC03870412 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1232 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0728 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.0978 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0943 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0658 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0986 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4875 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4804 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4833 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1463 11 H1 0.2126 3.9475 0.4550 H 1 <0> 0.1098 12 C8 1.2611 4.1251 -1.4256 C.3 1 <0> 0.0607 13 H2 0.4684 3.6972 -2.0393 H 1 <0> 0.1110 14 C9 1.1215 5.6490 -1.3913 C.3 1 <0> -0.0887 15 C10 2.0188 6.2172 -0.3211 C.ar 1 <0> -0.1934 16 C11 2.3348 7.5707 -0.3637 C.ar 1 <0> 0.1618 17 C12 3.1535 8.1275 0.6048 C.ar 1 <0> -0.1998 18 C13 3.6597 7.3319 1.6220 C.ar 1 <0> 0.1590 19 C14 3.3464 5.9836 1.6646 C.ar 1 <0> -0.1810 20 C15 2.5265 5.4225 0.6909 C.ar 1 <0> 0.1700 21 O4 2.2521 4.0938 0.7639 O.3 1 <0> -0.2919 22 O5 4.4620 7.8746 2.5751 O.3 1 <0> -0.4915 23 O6 1.8385 8.3503 -1.3601 O.3 1 <0> -0.4908 24 O7 2.5347 3.7694 -1.9673 O.3 1 <0> -0.3234 25 C16 2.6005 3.5753 -3.2991 C.2 1 <0> 0.5152 26 O8 1.6037 3.7045 -3.9818 O.2 1 <0> -0.4949 27 C17 3.8823 3.2060 -3.9281 C.ar 1 <0> -0.1035 28 C18 5.0283 3.0514 -3.1432 C.ar 1 <0> -0.0764 29 C19 6.2283 2.7053 -3.7353 C.ar 1 <0> 0.0874 30 C20 6.2961 2.5111 -5.1125 C.ar 1 <0> 0.0957 31 C21 5.1559 2.6649 -5.8970 C.ar 1 <0> 0.0871 32 C22 3.9519 3.0043 -5.3093 C.ar 1 <0> -0.0733 33 O9 5.2258 2.4749 -7.2418 O.3 1 <0> -0.4778 34 O10 7.4772 2.1713 -5.6921 O.3 1 <0> -0.4725 35 O11 7.3439 2.5547 -2.9722 O.3 1 <0> -0.4781 36 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1412 37 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1453 38 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3973 39 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3921 40 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3917 41 H8 1.4057 6.0611 -2.3595 H 1 <0> 0.0993 42 H9 0.0865 5.9136 -1.1749 H 1 <0> 0.0973 43 H10 3.3971 9.1790 0.5682 H 1 <0> 0.1392 44 H11 3.7408 5.3648 2.4571 H 1 <0> 0.1416 45 H12 3.9848 8.2124 3.3453 H 1 <0> 0.3966 46 H13 0.9859 8.7570 -1.1536 H 1 <0> 0.3948 47 H14 4.9764 3.2026 -2.0751 H 1 <0> 0.1522 48 H15 3.0669 3.1188 -5.9176 H 1 <0> 0.1531 49 H16 5.0544 1.5647 -7.5199 H 1 <0> 0.3927 50 H17 7.6276 1.2177 -5.7487 H 1 <0> 0.3919 51 H18 7.4749 1.6560 -2.6401 H 1 <0> 0.3928 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 38 1 14 8 39 1 15 9 40 1 16 10 11 1 17 10 21 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 14 15 1 23 14 41 1 24 14 42 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 23 1 29 17 18 ar 30 17 43 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 44 1 35 20 21 1 36 22 45 1 37 23 46 1 38 24 25 1 39 25 26 2 40 25 27 1 41 27 32 ar 42 27 28 ar 43 28 29 ar 44 28 47 1 45 29 30 ar 46 29 35 1 47 30 31 ar 48 30 34 1 49 31 32 ar 50 31 33 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 @MOLECULE ZINC19202633 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3843 0.5387 -0.9692 C.3 1 <0> -0.1063 2 C2 0.1886 1.8433 -0.4116 C.3 1 <0> -0.1123 3 C3 0.6078 1.6347 1.0450 C.3 1 <0> -0.1474 4 C4 1.6724 0.5382 1.1173 C.3 1 <0> 0.0695 5 H1 2.5403 0.8350 0.5283 H 1 <0> 0.0958 6 C5 1.0996 -0.7663 0.5597 C.3 1 <0> 0.0172 7 H2 0.2317 -1.0631 1.1486 H 1 <0> 0.1655 8 C6 0.6803 -0.5578 -0.8969 C.3 1 <0> -0.1339 9 N1 2.1217 -1.8191 0.6291 N.4 1 <0> -0.3089 10 C7 2.3681 -2.1705 2.0340 C.3 1 <0> -0.1068 11 C8 1.0809 -2.6272 2.6708 C.2 1 <0> 0.5037 12 O1 0.0653 -2.7099 2.0012 O.co2 1 <0> -0.7231 13 O2 1.0550 -2.9140 3.8555 O.co2 1 <0> -0.6317 14 C9 1.6520 -3.0063 -0.0975 C.3 1 <0> -0.0998 15 C10 2.7697 -4.0128 -0.1909 C.2 1 <0> 0.4921 16 O3 3.8487 -3.7753 0.3246 O.co2 1 <0> -0.6686 17 O4 2.5949 -5.0647 -0.7821 O.co2 1 <0> -0.6961 18 N2 2.0749 0.3380 2.5158 N.3 1 <0> -0.4678 19 C11 2.9617 1.4182 2.9682 C.3 1 <0> -0.0027 20 C12 4.3188 1.2529 2.3340 C.2 1 <0> 0.5064 21 O5 4.5151 0.3474 1.5415 O.co2 1 <0> -0.6811 22 O6 5.2203 2.0247 2.6133 O.co2 1 <0> -0.7294 23 C13 0.9003 0.2203 3.3900 C.3 1 <0> -0.0220 24 C14 1.3207 -0.3424 4.7233 C.2 1 <0> 0.5210 25 O7 2.4936 -0.6004 4.9336 O.co2 1 <0> -0.6704 26 O8 0.4880 -0.5397 5.5917 O.co2 1 <0> -0.7245 27 H3 -1.2521 0.2419 -0.3803 H 1 <0> 0.0672 28 H4 -0.6829 0.6873 -2.0069 H 1 <0> 0.0588 29 H5 1.0564 2.1401 -1.0005 H 1 <0> 0.0595 30 H6 -0.5699 2.6244 -0.4631 H 1 <0> 0.0533 31 H7 1.0159 2.5641 1.4422 H 1 <0> 0.0638 32 H8 -0.2600 1.3380 1.6339 H 1 <0> 0.0690 33 H9 0.2723 -1.4872 -1.2942 H 1 <0> 0.0801 34 H10 1.5482 -0.2610 -1.4858 H 1 <0> 0.0651 35 H11 3.1033 -2.9737 2.0841 H 1 <0> 0.1092 36 H12 2.7469 -1.2977 2.5658 H 1 <0> 0.2060 37 H13 0.8090 -3.4477 0.4342 H 1 <0> 0.1563 38 H14 1.3381 -2.7177 -1.1006 H 1 <0> 0.0893 39 H15 2.5398 2.3804 2.6778 H 1 <0> 0.0081 40 H16 3.0602 1.3772 4.0530 H 1 <0> 0.0894 41 H17 0.4553 1.2047 3.5352 H 1 <0> 0.0082 42 H18 0.1696 -0.4444 2.9292 H 1 <0> 0.0768 43 H19 2.9772 -1.4854 0.2109 H 1 <0> 0.4014 @BOND 1 1 8 1 2 1 2 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 9 14 1 21 9 43 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 2 26 11 13 1 27 14 15 1 28 14 37 1 29 14 38 1 30 15 16 2 31 15 17 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 39 1 36 19 40 1 37 20 21 2 38 20 22 1 39 23 24 1 40 23 41 1 41 23 42 1 42 24 25 2 43 24 26 1 @MOLECULE ZINC00056609 29 29 0 0 0 SMALL USER_CHARGES 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid @ATOM 1 C1 -3.9448 -0.3306 -1.5067 C.2 1 <0> 0.0227 2 C2 -4.3131 0.5586 -0.5622 C.2 1 <0> -0.1349 3 C3 -3.1933 1.3673 -0.2848 C.2 1 <0> -0.0373 4 C4 -2.1857 0.9469 -1.0763 C.2 1 <0> -0.1078 5 N1 -2.6400 -0.0972 -1.8262 N.pl3 1 <0> -0.5604 6 H1 -2.1209 -0.5920 -2.4793 H 1 <0> 0.4078 7 C5 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0912 8 C6 -3.1335 2.4969 0.7111 C.3 1 <0> -0.1096 9 C7 -3.5264 3.7847 0.0342 C.2 1 <0> 0.4619 10 O1 -3.8245 3.7852 -1.1367 O.co2 1 <0> -0.6161 11 C8 -5.6712 0.6640 0.0825 C.3 1 <0> -0.0311 12 C9 -6.5056 1.7134 -0.6547 C.3 1 <0> -0.1508 13 C10 -7.8637 1.8188 -0.0100 C.2 1 <0> 0.4617 14 O2 -8.1362 1.1256 0.9414 O.co2 1 <0> -0.6521 15 H2 -4.5745 -1.0961 -1.9355 H 1 <0> 0.1700 16 H3 -0.8526 2.6132 -1.0504 H 1 <0> 0.1467 17 H4 -0.3144 1.2475 -2.0571 H 1 <0> 0.1281 18 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4271 19 H6 0.9253 1.3792 0.0006 H 1 <0> 0.4291 20 H7 -3.8205 2.2938 1.5325 H 1 <0> 0.0876 21 H8 -2.1189 2.5854 1.0995 H 1 <0> 0.0497 22 H9 -6.1739 -0.3018 0.0307 H 1 <0> 0.0621 23 H10 -5.5563 0.9584 1.1257 H 1 <0> 0.0664 24 H11 -6.0029 2.6792 -0.6029 H 1 <0> 0.0820 25 H12 -6.6205 1.4190 -1.6979 H 1 <0> 0.0556 26 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6458 27 H13 -0.4761 1.3157 0.8986 H 1 <0> 0.4401 28 O3 -3.5453 4.9311 0.7321 O.co2 1 <0> -0.7672 29 O4 -8.7706 2.6826 -0.4927 O.co2 1 <0> -0.7768 @BOND 1 1 5 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 8 1 8 4 5 1 9 4 7 1 10 5 6 1 11 7 16 1 12 7 17 1 13 7 26 1 14 8 9 1 15 8 20 1 16 8 21 1 17 9 10 2 18 9 28 1 19 11 12 1 20 11 22 1 21 11 23 1 22 12 13 1 23 12 24 1 24 12 25 1 25 13 14 2 26 13 29 1 27 18 26 1 28 19 26 1 29 26 27 1 @MOLECULE ZINC19798475 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8098 0.9941 0.4457 C.3 1 <0> -0.1068 2 C2 0.4343 1.8813 0.3667 C.3 1 <0> -0.1134 3 C3 1.2145 1.5532 -0.9079 C.3 1 <0> -0.1519 4 C4 1.6373 0.0830 -0.8828 C.3 1 <0> 0.0739 5 H1 2.2689 -0.0987 -0.0133 H 1 <0> 0.0944 6 C5 0.3932 -0.8042 -0.8038 C.3 1 <0> 0.0377 7 H2 -0.2384 -0.6225 -1.6734 H 1 <0> 0.1372 8 C6 -0.3870 -0.4761 0.4707 C.3 1 <0> -0.1394 9 N1 0.7991 -2.2158 -0.7798 N.4 1 <0> -0.3197 10 C7 1.5392 -2.4914 0.4588 C.3 1 <0> -0.0773 11 C8 2.0851 -3.8954 0.4160 C.2 1 <0> 0.5094 12 O1 1.9753 -4.5614 -0.5994 O.co2 1 <0> -0.6705 13 O2 2.6365 -4.3653 1.3966 O.co2 1 <0> -0.6896 14 C9 -0.3948 -3.0696 -0.8371 C.3 1 <0> -0.0799 15 C10 -1.0600 -2.9136 -2.1804 C.2 1 <0> 0.4891 16 O3 -0.5240 -2.2517 -3.0528 O.co2 1 <0> -0.6438 17 O4 -2.1340 -3.4493 -2.3947 O.co2 1 <0> -0.6939 18 N2 2.3864 -0.2320 -2.1066 N.3 1 <0> -0.4753 19 C11 1.6398 0.1819 -3.3021 C.3 1 <0> -0.0116 20 C12 2.2193 -0.4971 -4.5163 C.2 1 <0> 0.5051 21 O5 3.0973 -1.3330 -4.3864 O.co2 1 <0> -0.6649 22 O6 1.8100 -0.2105 -5.6284 O.co2 1 <0> -0.7344 23 C13 3.7204 0.3824 -2.0800 C.3 1 <0> 0.0082 24 C14 4.6205 -0.4102 -1.1676 C.2 1 <0> 0.4988 25 O7 4.2250 -1.4542 -0.6775 O.co2 1 <0> -0.6594 26 O8 5.7443 -0.0075 -0.9194 O.co2 1 <0> -0.7361 27 H3 -1.3656 1.2279 1.3537 H 1 <0> 0.0620 28 H4 -1.4414 1.1758 -0.4239 H 1 <0> 0.0658 29 H5 0.1331 2.9287 0.3489 H 1 <0> 0.0553 30 H6 1.0659 1.6996 1.2363 H 1 <0> 0.0616 31 H7 0.5829 1.7349 -1.7774 H 1 <0> 0.0687 32 H8 2.1008 2.1852 -0.9641 H 1 <0> 0.0685 33 H9 0.2446 -0.6578 1.3403 H 1 <0> 0.0778 34 H10 -1.2733 -1.1081 0.5270 H 1 <0> 0.0756 35 H11 2.3630 -1.7841 0.5550 H 1 <0> 0.1417 36 H12 0.8698 -2.3878 1.3128 H 1 <0> 0.0864 37 H13 -0.1044 -4.1105 -0.6942 H 1 <0> 0.1322 38 H14 -1.0902 -2.7753 -0.0510 H 1 <0> 0.0908 39 H15 0.5928 -0.1009 -3.1926 H 1 <0> 0.0810 40 H16 1.7137 1.2630 -3.4204 H 1 <0> 0.0082 41 H17 4.1379 0.3882 -3.0869 H 1 <0> 0.0768 42 H18 3.6418 1.4059 -1.7134 H 1 <0> 0.0088 43 H19 1.3897 -2.4095 -1.5746 H 1 <0> 0.4526 @BOND 1 1 8 1 2 1 2 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 9 14 1 21 9 43 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 2 26 11 13 1 27 14 15 1 28 14 37 1 29 14 38 1 30 15 16 2 31 15 17 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 39 1 36 19 40 1 37 20 21 2 38 20 22 1 39 23 24 1 40 23 41 1 41 23 42 1 42 24 25 2 43 24 26 1 @MOLECULE ZINC05380435 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9047 -0.2773 -1.2647 C.3 1 <0> -0.1620 2 C2 0.3387 0.0734 0.1128 C.3 1 <0> -0.0817 3 H1 -0.7240 -0.1673 0.1410 H 1 <0> 0.0709 4 C3 0.5303 1.5681 0.3774 C.3 1 <0> -0.1149 5 C4 -0.3101 2.3736 -0.6155 C.3 1 <0> -0.1224 6 C5 -0.1185 3.8683 -0.3509 C.3 1 <0> -0.1152 7 C6 -0.9589 4.6738 -1.3438 C.3 1 <0> -0.0982 8 C7 -0.8658 6.1620 -1.0011 C.3 1 <0> -0.1491 9 C8 -0.4329 4.4431 -2.7619 C.3 1 <0> -0.1493 10 C9 1.0729 -0.7328 1.1862 C.3 1 <0> -0.0722 11 H2 0.7590 -0.4130 2.1798 H 1 <0> 0.0715 12 C10 2.6072 -0.5696 1.0273 C.3 1 <0> -0.1209 13 C11 3.1593 -1.9738 0.6517 C.3 1 <0> -0.1167 14 C12 1.9422 -2.6592 0.0265 C.3 1 <0> -0.0694 15 H3 1.7592 -2.2791 -0.9785 H 1 <0> 0.1000 16 C13 0.8105 -2.2194 1.0022 C.3 1 <0> -0.0522 17 C14 -0.5076 -2.6459 0.3992 C.3 1 <0> -0.1052 18 C15 -0.5562 -4.1827 0.4305 C.3 1 <0> -0.1198 19 C16 0.6020 -4.8024 -0.3491 C.3 1 <0> -0.0898 20 C17 1.9355 -4.1590 0.0352 C.2 1 <0> -0.0845 21 C18 3.0085 -4.8759 0.3688 C.2 1 <0> -0.1520 22 C19 2.9435 -6.3392 0.3594 C.2 1 <0> -0.1081 23 C20 4.0296 -7.0648 0.6970 C.2 1 <0> -0.0920 24 C21 4.0049 -8.5802 0.6937 C.3 1 <0> -0.1106 25 C22 5.2634 -9.0819 -0.0218 C.3 1 <0> 0.1084 26 H4 5.2513 -8.7418 -1.0573 H 1 <0> 0.0569 27 C23 6.5091 -8.5369 0.6778 C.3 1 <0> -0.1109 28 C24 6.5719 -7.0148 0.5150 C.3 1 <0> -0.0806 29 C25 5.3026 -6.4204 1.0819 C.2 1 <0> -0.0878 30 C26 5.3334 -5.3640 1.8941 C.2 1 <0> -0.1835 31 O1 5.2897 -10.5103 0.0088 O.3 1 <0> -0.5675 32 C27 0.9949 -2.9345 2.3421 C.3 1 <0> -0.1481 33 H5 0.6282 -1.2999 -1.5215 H 1 <0> 0.0625 34 H6 0.4982 0.4069 -2.0095 H 1 <0> 0.0536 35 H7 1.9909 -0.1888 -1.2445 H 1 <0> 0.0611 36 H8 0.2134 1.8006 1.3941 H 1 <0> 0.0589 37 H9 1.5823 1.8266 0.2566 H 1 <0> 0.0615 38 H10 0.0068 2.1411 -1.6321 H 1 <0> 0.0667 39 H11 -1.3621 2.1151 -0.4947 H 1 <0> 0.0585 40 H12 -0.4354 4.1009 0.6658 H 1 <0> 0.0596 41 H13 0.9335 4.1268 -0.4717 H 1 <0> 0.0603 42 H14 -1.9985 4.3518 -1.2850 H 1 <0> 0.0676 43 H15 0.1739 6.4841 -1.0599 H 1 <0> 0.0536 44 H16 -1.4645 6.7359 -1.7085 H 1 <0> 0.0534 45 H17 -1.2405 6.3264 0.0092 H 1 <0> 0.0533 46 H18 -0.4992 3.3829 -3.0060 H 1 <0> 0.0561 47 H19 -1.0316 5.0170 -3.4693 H 1 <0> 0.0520 48 H20 0.6067 4.7652 -2.8207 H 1 <0> 0.0532 49 H21 2.8275 0.1439 0.2333 H 1 <0> 0.0718 50 H22 3.0471 -0.2332 1.9662 H 1 <0> 0.0603 51 H23 3.9695 -1.8893 -0.0725 H 1 <0> 0.0630 52 H24 3.4896 -2.5096 1.5416 H 1 <0> 0.0691 53 H25 -1.3315 -2.2377 0.9845 H 1 <0> 0.0633 54 H26 -0.5744 -2.2945 -0.6304 H 1 <0> 0.0689 55 H27 -0.5073 -4.5187 1.4662 H 1 <0> 0.0675 56 H28 -1.4974 -4.5173 -0.0059 H 1 <0> 0.0613 57 H29 0.6442 -5.8713 -0.1400 H 1 <0> 0.0700 58 H30 0.4375 -4.6523 -1.4161 H 1 <0> 0.0697 59 H31 3.9259 -4.3779 0.6459 H 1 <0> 0.1291 60 H32 2.0262 -6.8372 0.0823 H 1 <0> 0.1187 61 H33 3.9938 -8.9495 1.7192 H 1 <0> 0.0828 62 H34 3.1180 -8.9319 0.1666 H 1 <0> 0.0716 63 H35 6.4677 -8.7864 1.7380 H 1 <0> 0.0712 64 H36 7.3986 -8.9856 0.2355 H 1 <0> 0.0742 65 H37 7.4353 -6.6232 1.0530 H 1 <0> 0.0782 66 H38 6.6517 -6.7616 -0.5422 H 1 <0> 0.0762 67 H39 4.4131 -4.9586 2.2879 H 1 <0> 0.1068 68 H40 6.2787 -4.9135 2.1584 H 1 <0> 0.1030 69 H41 4.5307 -10.9269 -0.4219 H 1 <0> 0.3789 70 H42 0.2140 -2.6178 3.0335 H 1 <0> 0.0501 71 H43 0.9310 -4.0121 2.1907 H 1 <0> 0.0652 72 H44 1.9711 -2.6831 2.7568 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 20 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 57 1 48 19 58 1 49 20 21 2 50 21 22 1 51 21 59 1 52 22 23 2 53 22 60 1 54 23 29 1 55 23 24 1 56 24 25 1 57 24 61 1 58 24 62 1 59 25 26 1 60 25 27 1 61 25 31 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 29 1 66 28 65 1 67 28 66 1 68 29 30 2 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC01530757 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1308 1.4503 0.2088 C.3 1 <0> -0.1866 2 C2 0.0188 -0.0656 0.0344 C.3 1 <0> -0.0191 3 N1 0.5763 -0.4511 -1.2689 N.4 1 <0> -0.3881 4 C3 2.0192 -0.1759 -1.2850 C.3 1 <0> -0.0151 5 C4 2.5730 -0.4396 -2.6866 C.3 1 <0> -0.1886 6 C5 0.3486 -1.8847 -1.4941 C.3 1 <0> -0.0055 7 C6 -1.1541 -2.1518 -1.6017 C.3 1 <0> 0.0328 8 O1 -1.6718 -1.4997 -2.7631 O.3 1 <0> -0.3694 9 C7 -2.9905 -1.6366 -3.0048 C.2 1 <0> 0.5240 10 O2 -3.6818 -2.2917 -2.2501 O.2 1 <0> -0.4978 11 C8 -3.5942 -0.9917 -4.1846 C.ar 1 <0> -0.2097 12 C9 -2.7989 -0.2422 -5.0574 C.ar 1 <0> -0.0091 13 C10 -3.3637 0.3560 -6.1542 C.ar 1 <0> -0.2165 14 C11 -4.7274 0.2184 -6.3994 C.ar 1 <0> 0.2677 15 C12 -5.5220 -0.5271 -5.5325 C.ar 1 <0> -0.2113 16 C13 -4.9626 -1.1327 -4.4369 C.ar 1 <0> 0.0065 17 N2 -5.2969 0.8270 -7.5119 N.pl3 1 <0> -0.8565 18 H1 1.1818 1.7320 0.2723 H 1 <0> 0.0818 19 H2 -0.3282 1.9491 -0.6448 H 1 <0> 0.0800 20 H3 -0.3815 1.7496 1.1232 H 1 <0> 0.1066 21 H4 0.5736 -0.5647 0.8289 H 1 <0> 0.1323 22 H5 -1.0295 -0.3604 0.0828 H 1 <0> 0.1287 23 H6 2.1935 0.8657 -1.0154 H 1 <0> 0.1331 24 H7 2.5210 -0.8256 -0.5679 H 1 <0> 0.1304 25 H8 2.4989 -1.5034 -2.9124 H 1 <0> 0.0808 26 H9 1.9971 0.1280 -3.4175 H 1 <0> 0.0808 27 H10 3.6177 -0.1312 -2.7284 H 1 <0> 0.1064 28 H11 0.8389 -2.1896 -2.4187 H 1 <0> 0.1445 29 H12 0.7599 -2.4534 -0.6601 H 1 <0> 0.1504 30 H13 -1.3277 -3.2250 -1.6798 H 1 <0> 0.1146 31 H14 -1.6560 -1.7662 -0.7144 H 1 <0> 0.0921 32 H15 -1.7412 -0.1345 -4.8674 H 1 <0> 0.1308 33 H16 -2.7501 0.9350 -6.8286 H 1 <0> 0.1322 34 H17 -6.5794 -0.6319 -5.7255 H 1 <0> 0.1360 35 H18 -5.5786 -1.7145 -3.7673 H 1 <0> 0.1391 36 H19 -4.7444 1.3469 -8.1164 H 1 <0> 0.4064 37 H20 -6.2468 0.7318 -7.6837 H 1 <0> 0.4075 38 H21 0.1245 0.0799 -1.9983 H 1 <0> 0.4277 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 6 1 10 3 38 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 25 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 7 31 1 23 8 9 1 24 9 10 2 25 9 11 1 26 11 16 ar 27 11 12 ar 28 12 13 ar 29 12 32 1 30 13 14 ar 31 13 33 1 32 14 15 ar 33 14 17 1 34 15 16 ar 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 @MOLECULE ZINC04501383 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4065 1.2874 -0.8145 C.3 1 <0> -0.1490 2 C2 -0.0502 0.0275 -0.0764 C.3 1 <0> -0.0893 3 H1 0.0876 -0.8410 -0.7205 H 1 <0> 0.0674 4 C3 0.7787 -0.1459 1.1978 C.3 1 <0> -0.1012 5 C4 2.2354 0.2255 0.9130 C.3 1 <0> -0.1844 6 C5 3.0519 0.0548 2.1681 C.2 1 <0> 0.4881 7 O1 2.5182 -0.3284 3.1951 O.co2 1 <0> -0.6972 8 O2 4.2462 0.2998 2.1564 O.co2 1 <0> -0.7181 9 C6 -1.5255 0.1596 0.2906 C.3 1 <0> -0.0738 10 H2 -1.6874 0.9480 1.0144 H 1 <0> 0.0656 11 C7 -2.3807 0.3890 -0.9830 C.3 1 <0> -0.1223 12 C8 -3.5590 -0.6265 -0.9070 C.3 1 <0> -0.1124 13 C9 -3.5618 -0.9932 0.5863 C.3 1 <0> -0.0764 14 H3 -3.9038 -0.0972 1.1454 H 1 <0> 0.0633 15 C10 -2.0522 -1.1829 0.8482 C.3 1 <0> -0.0391 16 C11 -1.7910 -1.4139 2.3116 C.3 1 <0> 0.1193 17 H4 -1.9115 -0.4629 2.8555 H 1 <0> 0.0442 18 C12 -2.7519 -2.4511 2.9068 C.3 1 <0> -0.1375 19 C13 -3.5938 -3.1506 1.8582 C.3 1 <0> -0.0712 20 H5 -2.9431 -3.7456 1.2066 H 1 <0> 0.0821 21 C14 -4.3913 -2.1621 1.0110 C.3 1 <0> -0.0664 22 H6 -5.2133 -1.7649 1.6386 H 1 <0> 0.0622 23 C15 -5.0358 -2.9120 -0.1541 C.3 1 <0> -0.1081 24 C16 -5.9948 -3.9660 0.4148 C.3 1 <0> -0.1121 25 C17 -5.9650 -3.9329 1.9391 C.3 1 <0> -0.0693 26 H7 -6.3074 -2.9430 2.2749 H 1 <0> 0.0701 27 C18 -4.5572 -4.1707 2.4781 C.3 1 <0> -0.0471 28 C19 -4.5691 -4.0406 3.9994 C.3 1 <0> -0.1058 29 C20 -5.5487 -5.0419 4.6115 C.3 1 <0> -0.1514 30 C21 -6.9515 -4.8400 4.0428 C.3 1 <0> 0.1067 31 H8 -7.3159 -3.8489 4.3189 H 1 <0> 0.0506 32 C22 -6.9327 -4.9655 2.5180 C.3 1 <0> -0.1071 33 O3 -7.8301 -5.8293 4.5865 O.3 1 <0> -0.5721 34 C23 -4.0639 -5.5694 2.0911 C.3 1 <0> -0.1444 35 O4 -0.4380 -1.8571 2.5032 O.3 1 <0> -0.5334 36 C24 -1.4272 -2.2814 -0.0106 C.3 1 <0> -0.1383 37 H9 1.4603 1.1931 -1.0767 H 1 <0> 0.0576 38 H10 -0.1841 1.4109 -1.7223 H 1 <0> 0.0402 39 H11 0.2687 2.1559 -0.1704 H 1 <0> 0.0463 40 H12 0.3842 0.5038 1.9791 H 1 <0> 0.0436 41 H13 0.7261 -1.1836 1.5272 H 1 <0> 0.1191 42 H14 2.6299 -0.4241 0.1317 H 1 <0> 0.0458 43 H15 2.2881 1.2632 0.5837 H 1 <0> 0.0492 44 H16 -2.7677 1.4060 -0.9956 H 1 <0> 0.0567 45 H17 -1.7833 0.1983 -1.8729 H 1 <0> 0.0643 46 H18 -4.4957 -0.1312 -1.1740 H 1 <0> 0.0551 47 H19 -3.3884 -1.4848 -1.5422 H 1 <0> 0.0710 48 H20 -2.1686 -3.1974 3.4624 H 1 <0> 0.0695 49 H21 -3.4105 -1.9478 3.6272 H 1 <0> 0.0592 50 H22 -5.5924 -2.2133 -0.7773 H 1 <0> 0.0622 51 H23 -4.2661 -3.4034 -0.7471 H 1 <0> 0.0633 52 H24 -7.0098 -3.7367 0.0724 H 1 <0> 0.0565 53 H25 -5.7200 -4.9508 0.0455 H 1 <0> 0.0631 54 H26 -3.5683 -4.2345 4.3903 H 1 <0> 0.0706 55 H27 -4.8719 -3.0287 4.2764 H 1 <0> 0.0635 56 H28 -5.2173 -6.0618 4.4305 H 1 <0> 0.0717 57 H29 -5.5820 -4.8824 5.6961 H 1 <0> 0.0571 58 H30 -7.9387 -4.7593 2.1355 H 1 <0> 0.0619 59 H31 -6.6513 -5.9715 2.2269 H 1 <0> 0.0720 60 H32 -7.9049 -5.8019 5.5502 H 1 <0> 0.3756 61 H33 -3.0547 -5.7180 2.4754 H 1 <0> 0.0552 62 H34 -4.7292 -6.3202 2.5175 H 1 <0> 0.0550 63 H35 -4.0569 -5.6648 1.0053 H 1 <0> 0.0559 64 H36 -0.2059 -2.0239 3.4270 H 1 <0> 0.3700 65 H37 -0.3516 -2.3110 0.1636 H 1 <0> 0.0761 66 H38 -1.8649 -3.2437 0.2552 H 1 <0> 0.0517 67 H39 -1.6192 -2.0732 -1.0631 H 1 <0> 0.0488 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 44 1 21 11 45 1 22 12 13 1 23 12 46 1 24 12 47 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 36 1 30 16 17 1 31 16 18 1 32 16 35 1 33 18 19 1 34 18 48 1 35 18 49 1 36 19 20 1 37 19 27 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 50 1 43 23 51 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 54 1 54 28 55 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 58 1 62 32 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE ZINC03860972 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8631 0.0731 0.3698 C.3 1 <0> -0.1308 2 C2 0.3590 -0.0951 1.2353 C.2 1 <0> -0.1086 3 C3 0.9656 0.9830 1.7570 C.2 1 <0> -0.2420 4 C4 2.2534 0.8352 2.4662 C.2 1 <0> 0.5419 5 O1 3.2375 0.4260 1.8674 O.co2 1 <0> -0.6967 6 O2 2.3347 1.1220 3.6517 O.co2 1 <0> -0.7376 7 C5 0.8896 -1.4465 1.5099 C.2 1 <0> 0.5427 8 O3 0.9331 -1.8645 2.6577 O.co2 1 <0> -0.7220 9 O4 1.2852 -2.1465 0.5891 O.co2 1 <0> -0.6916 10 C6 -0.4525 0.0972 -1.0800 C.2 1 <0> 0.5004 11 O5 0.7236 -0.0120 -1.3823 O.co2 1 <0> -0.6542 12 O6 -1.2963 0.2260 -1.9505 O.co2 1 <0> -0.7516 13 H1 -1.5463 -0.7590 0.5401 H 1 <0> 0.0439 14 H2 -1.3609 1.0094 0.6220 H 1 <0> 0.0386 15 H3 0.5124 1.9583 1.6583 H 1 <0> 0.0675 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 7 1 7 3 4 1 8 3 15 1 9 4 5 2 10 4 6 1 11 7 8 2 12 7 9 1 13 10 11 2 14 10 12 1 @MOLECULE ZINC01567243 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5078 -0.4281 0.3778 C.3 1 <0> -0.1337 2 C2 -0.0548 -0.0347 0.1044 C.3 1 <0> -0.0901 3 C3 0.0738 1.4897 0.1271 C.3 1 <0> -0.1527 4 C4 0.8485 -0.6389 1.1814 C.3 1 <0> 0.0806 5 O1 0.4552 -0.1467 2.4640 O.3 1 <0> -0.5638 6 C5 0.3664 -0.5617 -1.2689 C.3 1 <0> 0.1017 7 H1 -0.2110 -0.0579 -2.0441 H 1 <0> 0.1301 8 C6 1.8340 -0.2933 -1.4814 C.2 1 <0> 0.4871 9 O2 2.6287 -1.2089 -1.4495 O.2 1 <0> -0.5310 10 N1 2.2634 0.9641 -1.7070 N.am 1 <0> -0.7277 11 C7 3.6720 1.2112 -2.0249 C.3 1 <0> 0.1180 12 C8 3.8923 2.7108 -2.2336 C.3 1 <0> -0.1344 13 C9 5.3634 2.9688 -2.5657 C.3 1 <0> 0.0791 14 O3 5.5691 4.3695 -2.7605 O.3 1 <0> -0.5747 15 O4 0.1252 -1.9687 -1.3338 O.3 1 <0> -0.5309 16 H2 -2.1571 0.0451 -0.3587 H 1 <0> 0.0586 17 H3 -1.6100 -1.5112 0.3098 H 1 <0> 0.0637 18 H4 -1.7915 -0.0986 1.3774 H 1 <0> 0.0692 19 H5 -0.3448 1.8758 1.0565 H 1 <0> 0.0773 20 H6 1.1259 1.7666 0.0598 H 1 <0> 0.0605 21 H7 -0.4681 1.9127 -0.7188 H 1 <0> 0.0624 22 H8 0.7569 -1.7249 1.1652 H 1 <0> 0.0487 23 H9 1.8837 -0.3586 0.9865 H 1 <0> 0.0463 24 H10 0.9860 -0.4888 3.1963 H 1 <0> 0.3826 25 H11 1.6398 1.7056 -1.6587 H 1 <0> 0.4048 26 H12 4.2966 0.8632 -1.2022 H 1 <0> 0.0717 27 H13 3.9385 0.6747 -2.9355 H 1 <0> 0.0719 28 H14 3.2677 3.0588 -3.0563 H 1 <0> 0.0786 29 H15 3.6259 3.2474 -1.3230 H 1 <0> 0.0781 30 H16 5.9880 2.6209 -1.7430 H 1 <0> 0.0501 31 H17 5.6298 2.4323 -3.4763 H 1 <0> 0.0505 32 H18 6.4817 4.6069 -2.9750 H 1 <0> 0.3849 33 H19 0.6079 -2.4814 -0.6711 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 24 1 15 6 7 1 16 6 8 1 17 6 15 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 14 1 29 13 30 1 30 13 31 1 31 14 32 1 32 15 33 1 @MOLECULE ZINC13348367 51 52 0 0 0 SMALL USER_CHARGES N-[(2S,3R,4S,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 2.0843 0.2292 1.0962 C.3 1 <0> -0.1667 2 C2 0.7662 0.9597 1.1084 C.2 1 <0> 0.5209 3 O1 0.4049 1.5420 2.1090 O.2 1 <0> -0.5501 4 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6853 5 C3 -1.2896 1.6810 0.0173 C.3 1 <0> 0.1329 6 H1 -1.2195 2.5433 0.6803 H 1 <0> 0.1077 7 C4 -2.3963 0.7442 0.5113 C.3 1 <0> 0.0913 8 H2 -3.3380 1.2902 0.5675 H 1 <0> 0.0818 9 C5 -2.5369 -0.4239 -0.4696 C.3 1 <0> 0.0649 10 H3 -3.3588 -1.0669 -0.1549 H 1 <0> 0.0916 11 C6 -2.8234 0.1268 -1.8691 C.3 1 <0> 0.0696 12 H4 -3.7700 0.6671 -1.8603 H 1 <0> 0.0757 13 O2 -1.7718 1.0141 -2.2549 O.3 1 <0> -0.3866 14 C7 -1.6243 2.1503 -1.4009 C.3 1 <0> 0.2667 15 H5 -2.5553 2.7171 -1.3860 H 1 <0> 0.0656 16 O3 -0.5687 2.9802 -1.8899 O.3 1 <0> -0.5312 17 C8 -2.9060 -1.0310 -2.8659 C.3 1 <0> 0.0834 18 O4 -3.2879 -0.5292 -4.1482 O.3 1 <0> -0.5636 19 O5 -1.3228 -1.1772 -0.4922 O.3 1 <0> -0.5322 20 O6 -2.0562 0.2432 1.8056 O.3 1 <0> -0.3135 21 C9 -3.1855 -0.0471 2.6317 C.3 1 <0> 0.2211 22 H6 -3.8612 0.8082 2.6373 H 1 <0> 0.0538 23 C10 -2.7134 -0.3341 4.0594 C.3 1 <0> 0.0701 24 H7 -2.2300 0.5530 4.4685 H 1 <0> 0.0696 25 C11 -3.9226 -0.7031 4.9243 C.3 1 <0> 0.0786 26 H8 -4.6067 0.1440 4.9750 H 1 <0> 0.0759 27 C12 -4.6384 -1.9030 4.2964 C.3 1 <0> 0.0922 28 H9 -5.5318 -2.1377 4.8750 H 1 <0> 0.0711 29 C13 -5.0362 -1.5553 2.8595 C.3 1 <0> 0.1123 30 H10 -5.7363 -0.7199 2.8682 H 1 <0> 0.0768 31 O7 -3.8698 -1.1917 2.1183 O.3 1 <0> -0.3684 32 C14 -5.6988 -2.7695 2.2056 C.3 1 <0> 0.0901 33 O8 -6.1742 -2.4107 0.9066 O.3 1 <0> -0.5709 34 O9 -3.7627 -3.0322 4.2908 O.3 1 <0> -0.5283 35 O10 -3.4827 -1.0440 6.2405 O.3 1 <0> -0.5484 36 O11 -1.7861 -1.4214 4.0462 O.3 1 <0> -0.5220 37 H11 2.2366 -0.2291 0.1190 H 1 <0> 0.0724 38 H12 2.8917 0.9332 1.2971 H 1 <0> 0.0891 39 H13 2.0778 -0.5449 1.8635 H 1 <0> 0.0919 40 H14 0.2779 0.5001 -0.7929 H 1 <0> 0.4079 41 H15 -0.7138 3.3144 -2.7856 H 1 <0> 0.3924 42 H16 -1.9328 -1.5161 -2.9407 H 1 <0> 0.0591 43 H17 -3.6467 -1.7534 -2.5231 H 1 <0> 0.0671 44 H18 -3.3601 -1.2098 -4.8314 H 1 <0> 0.3843 45 H19 -1.3408 -1.9342 -1.0937 H 1 <0> 0.3705 46 H20 -4.9712 -3.5762 2.1161 H 1 <0> 0.0693 47 H21 -6.5357 -3.1015 2.8199 H 1 <0> 0.0628 48 H22 -6.6069 -3.1339 0.4325 H 1 <0> 0.3831 49 H23 -3.4671 -3.3050 5.1702 H 1 <0> 0.3847 50 H24 -3.0142 -0.3309 6.6956 H 1 <0> 0.3870 51 H25 -0.9965 -1.2584 3.5124 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 45 1 30 20 21 1 31 21 22 1 32 21 31 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 36 1 37 25 26 1 38 25 27 1 39 25 35 1 40 27 28 1 41 27 29 1 42 27 34 1 43 29 30 1 44 29 31 1 45 29 32 1 46 32 33 1 47 32 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC04501384 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3097 1.3869 0.1605 C.3 1 <0> -0.1557 2 C2 0.0070 -0.1018 0.0044 C.3 1 <0> -0.0873 3 H1 0.5463 -0.2626 -0.9290 H 1 <0> 0.0689 4 C3 -1.2974 -0.9013 -0.0160 C.3 1 <0> -0.0881 5 C4 -2.1057 -0.5268 -1.2599 C.3 1 <0> -0.1817 6 C5 -3.3904 -1.3143 -1.2799 C.2 1 <0> 0.4869 7 O1 -3.6367 -2.1020 -0.3825 O.co2 1 <0> -0.7012 8 O2 -4.1835 -1.1637 -2.1936 O.co2 1 <0> -0.7122 9 C6 0.8687 -0.5641 1.1759 C.3 1 <0> -0.0714 10 H2 0.4093 -0.3268 2.1269 H 1 <0> 0.0647 11 C7 1.1634 -2.0828 1.0637 C.3 1 <0> -0.1243 12 C8 2.6994 -2.2458 1.2627 C.3 1 <0> -0.1130 13 C9 3.0705 -0.9180 1.9437 C.3 1 <0> -0.0762 14 H3 2.6339 -0.9372 2.9642 H 1 <0> 0.0642 15 C10 2.2681 0.0877 1.0903 C.3 1 <0> -0.0437 16 C11 2.3648 1.4729 1.6693 C.3 1 <0> 0.1241 17 H4 1.7437 1.5297 2.5779 H 1 <0> 0.0462 18 C12 3.8092 1.8411 2.0317 C.3 1 <0> -0.1361 19 C13 4.8218 0.8263 1.5393 C.3 1 <0> -0.0718 20 H5 4.8250 0.8178 0.4430 H 1 <0> 0.0826 21 C14 4.5221 -0.5789 2.0557 C.3 1 <0> -0.0668 22 H6 4.7788 -0.6052 3.1330 H 1 <0> 0.0627 23 C15 5.4405 -1.5751 1.3490 C.3 1 <0> -0.1092 24 C16 6.8952 -1.2214 1.6858 C.3 1 <0> -0.1128 25 C17 6.9404 0.0111 2.5826 C.3 1 <0> -0.0695 26 H7 6.4188 -0.2203 3.5229 H 1 <0> 0.0705 27 C18 6.2562 1.2074 1.9271 C.3 1 <0> -0.0471 28 C19 6.2534 2.3844 2.8998 C.3 1 <0> -0.1046 29 C20 7.6832 2.7450 3.3029 C.3 1 <0> -0.1514 30 C21 8.3900 1.5394 3.9185 C.3 1 <0> 0.1066 31 H8 7.8780 1.2488 4.8375 H 1 <0> 0.0509 32 C22 8.3846 0.3614 2.9420 C.3 1 <0> -0.1078 33 O3 9.7421 1.8897 4.2273 O.3 1 <0> -0.5714 34 C23 6.9923 1.6097 0.6441 C.3 1 <0> -0.1443 35 O4 1.8529 2.4323 0.7307 O.3 1 <0> -0.5460 36 C24 2.6620 0.0710 -0.3860 C.3 1 <0> -0.1376 37 H9 0.5111 1.9776 -0.2463 H 1 <0> 0.0944 38 H10 -1.2279 1.6215 -0.3780 H 1 <0> 0.0438 39 H11 -0.4379 1.6223 1.2170 H 1 <0> 0.0370 40 H12 -1.0700 -1.9671 -0.0377 H 1 <0> 0.0562 41 H13 -1.8782 -0.6718 0.8774 H 1 <0> 0.0517 42 H14 -2.3331 0.5390 -1.2382 H 1 <0> 0.0570 43 H15 -1.5249 -0.7563 -2.1532 H 1 <0> 0.0508 44 H16 0.6289 -2.6261 1.8405 H 1 <0> 0.0617 45 H17 0.8762 -2.4468 0.0787 H 1 <0> 0.0695 46 H18 2.9013 -3.0825 1.9359 H 1 <0> 0.0570 47 H19 3.2120 -2.3836 0.3207 H 1 <0> 0.0710 48 H20 4.0425 2.8251 1.6037 H 1 <0> 0.0678 49 H21 3.8856 1.9325 3.1235 H 1 <0> 0.0609 50 H22 5.2228 -2.5845 1.6955 H 1 <0> 0.0644 51 H23 5.2917 -1.5140 0.2722 H 1 <0> 0.0639 52 H24 7.3467 -2.0664 2.2170 H 1 <0> 0.0577 53 H25 7.4541 -1.0514 0.7690 H 1 <0> 0.0633 54 H26 5.7866 3.2495 2.4249 H 1 <0> 0.0682 55 H27 5.6862 2.1172 3.7937 H 1 <0> 0.0632 56 H28 8.2440 3.1062 2.4439 H 1 <0> 0.0718 57 H29 7.6458 3.5494 4.0476 H 1 <0> 0.0568 58 H30 8.8459 -0.5037 3.4317 H 1 <0> 0.0631 59 H31 8.9602 0.6049 2.0558 H 1 <0> 0.0722 60 H32 9.8255 2.6214 4.8540 H 1 <0> 0.3756 61 H33 6.4849 2.4581 0.1849 H 1 <0> 0.0535 62 H34 8.0183 1.8873 0.8858 H 1 <0> 0.0556 63 H35 6.9972 0.7698 -0.0505 H 1 <0> 0.0571 64 H36 1.8871 3.3464 1.0444 H 1 <0> 0.3607 65 H37 2.0081 0.7411 -0.9441 H 1 <0> 0.0727 66 H38 3.6954 0.4016 -0.4901 H 1 <0> 0.0507 67 H39 2.5634 -0.9417 -0.7769 H 1 <0> 0.0538 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 44 1 21 11 45 1 22 12 13 1 23 12 46 1 24 12 47 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 36 1 30 16 17 1 31 16 18 1 32 16 35 1 33 18 19 1 34 18 48 1 35 18 49 1 36 19 20 1 37 19 27 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 50 1 43 23 51 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 54 1 54 28 55 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 58 1 62 32 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE ZINC13348371 51 52 0 0 0 SMALL USER_CHARGES N-[(2S,3S,4S,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 4.9455 6.2951 1.4299 C.3 1 <0> -0.1726 2 C2 3.4441 6.3685 1.3232 C.2 1 <0> 0.5128 3 O1 2.9109 7.3992 0.9705 O.2 1 <0> -0.5151 4 N1 2.6938 5.2889 1.6197 N.am 1 <0> -0.7249 5 C3 1.2342 5.3603 1.5160 C.3 1 <0> 0.1323 6 H1 0.9585 6.0063 0.6824 H 1 <0> 0.1227 7 C4 0.6682 3.9559 1.2842 C.3 1 <0> 0.1037 8 H2 0.9865 3.2966 2.0917 H 1 <0> 0.0810 9 C5 -0.8614 4.0323 1.2553 C.3 1 <0> 0.0647 10 H3 -1.2742 3.0294 1.1460 H 1 <0> 0.0964 11 C6 -1.3586 4.6502 2.5647 C.3 1 <0> 0.0674 12 H4 -1.0753 4.0096 3.3998 H 1 <0> 0.0758 13 O2 -0.7705 5.9416 2.7339 O.3 1 <0> -0.3828 14 C7 0.6561 5.9270 2.8154 C.3 1 <0> 0.2665 15 H5 0.9661 5.3031 3.6537 H 1 <0> 0.0497 16 O3 1.1361 7.2589 3.0095 O.3 1 <0> -0.5175 17 C8 -2.8819 4.7853 2.5192 C.3 1 <0> 0.0821 18 O4 -3.3566 5.2541 3.7829 O.3 1 <0> -0.5630 19 O5 -1.2783 4.8440 0.1556 O.3 1 <0> -0.5358 20 O6 1.1451 3.4482 0.0365 O.3 1 <0> -0.3296 21 C9 1.2791 2.0260 0.0007 C.3 1 <0> 0.2209 22 H6 1.8410 1.6916 0.8728 H 1 <0> 0.0566 23 C10 2.0216 1.6150 -1.2734 C.3 1 <0> 0.0675 24 H7 3.0267 2.0366 -1.2624 H 1 <0> 0.0680 25 C11 2.1083 0.0868 -1.3342 C.3 1 <0> 0.0787 26 H8 2.6915 -0.2805 -0.4898 H 1 <0> 0.0772 27 C12 0.6933 -0.4966 -1.2721 C.3 1 <0> 0.0911 28 H9 0.7484 -1.5852 -1.2590 H 1 <0> 0.0726 29 C13 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1120 30 H10 0.5473 -0.3650 0.8741 H 1 <0> 0.0783 31 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3668 32 C14 -1.4327 -0.5340 0.0416 C.3 1 <0> 0.0892 33 O8 -2.0404 -0.1711 1.2829 O.3 1 <0> -0.5710 34 O9 -0.0511 -0.0698 -2.4147 O.3 1 <0> -0.5278 35 O10 2.7351 -0.3082 -2.5561 O.3 1 <0> -0.5471 36 O11 1.3132 2.0989 -2.4162 O.3 1 <0> -0.5213 37 H11 5.3200 5.5219 0.7591 H 1 <0> 0.0853 38 H12 5.3769 7.2568 1.1526 H 1 <0> 0.0932 39 H13 5.2255 6.0533 2.4552 H 1 <0> 0.0861 40 H14 3.1202 4.4645 1.9018 H 1 <0> 0.3957 41 H15 0.8094 7.6811 3.8158 H 1 <0> 0.3847 42 H16 -3.1606 5.4951 1.7403 H 1 <0> 0.0605 43 H17 -3.3264 3.8141 2.3016 H 1 <0> 0.0679 44 H18 -4.3164 5.3633 3.8266 H 1 <0> 0.3845 45 H19 -2.2377 4.9362 0.0763 H 1 <0> 0.3770 46 H20 -2.0022 -0.1027 -0.7816 H 1 <0> 0.0702 47 H21 -1.4217 -1.6198 -0.0539 H 1 <0> 0.0637 48 H22 -2.9535 -0.4751 1.3775 H 1 <0> 0.3842 49 H23 0.3304 -0.3475 -3.2588 H 1 <0> 0.3852 50 H24 3.6359 0.0268 -2.6623 H 1 <0> 0.3866 51 H25 1.2205 3.0611 -2.4431 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 45 1 30 20 21 1 31 21 22 1 32 21 31 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 36 1 37 25 26 1 38 25 27 1 39 25 35 1 40 27 28 1 41 27 29 1 42 27 34 1 43 29 30 1 44 29 31 1 45 29 32 1 46 32 33 1 47 32 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC01530728 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8006 0.1998 1.2498 C.3 1 <0> 0.1176 2 N1 0.0401 0.0102 0.0121 N.pl3 1 <0> -0.7888 3 C2 0.6388 -0.5966 -1.0853 C.2 1 <0> 0.5205 4 C3 0.6445 -1.9231 -1.1913 C.2 1 <0> -0.2545 5 N2 -0.0979 -2.7474 -0.2105 N.pl3 1 <0> 0.0655 6 O1 -0.7880 -2.2149 0.6274 O.2 1 <0> -0.1808 7 O2 -0.0141 -3.9529 -0.2475 O.3 1 <0> -0.2031 8 N3 1.2316 0.1818 -2.0720 N.pl3 1 <0> -0.7227 9 C4 1.1284 1.6420 -2.0136 C.3 1 <0> 0.1395 10 C5 1.7525 2.2481 -3.2722 C.3 1 <0> -0.1122 11 S1 1.6247 4.0561 -3.2000 S.3 1 <0> -0.2029 12 C6 2.3992 4.6128 -4.7430 C.3 1 <0> -0.0270 13 C7 2.3592 6.1178 -4.8107 C.2 1 <0> 0.0506 14 C8 3.3079 6.9515 -4.3479 C.2 1 <0> -0.1859 15 C9 2.8645 8.2666 -4.6175 C.2 1 <0> -0.1384 16 C10 1.6713 8.1579 -5.2289 C.2 1 <0> -0.0987 17 O3 1.3729 6.8539 -5.3485 O.3 1 <0> -0.1601 18 C11 0.8168 9.3046 -5.7042 C.3 1 <0> 0.0897 19 N4 1.1732 9.6396 -7.0894 N.4 1 <0> -0.3897 20 C12 0.2613 10.6753 -7.5929 C.3 1 <0> -0.0477 21 C13 2.5538 10.1397 -7.1325 C.3 1 <0> -0.0551 22 H1 1.0493 -0.7722 1.6760 H 1 <0> 0.0481 23 H2 1.7182 0.7465 1.0323 H 1 <0> 0.0430 24 H3 0.2004 0.7660 1.9620 H 1 <0> 0.0833 25 H4 -0.8815 0.3082 -0.0413 H 1 <0> 0.4137 26 H5 1.1907 -2.3984 -1.9926 H 1 <0> 0.1755 27 H6 1.7138 -0.2416 -2.7994 H 1 <0> 0.4123 28 H7 0.0788 1.9299 -1.9538 H 1 <0> 0.0817 29 H8 1.6565 2.0087 -1.1335 H 1 <0> 0.0803 30 H9 2.8021 1.9602 -3.3321 H 1 <0> 0.0966 31 H10 1.2244 1.8814 -4.1524 H 1 <0> 0.0960 32 H11 3.4352 4.2752 -4.7720 H 1 <0> 0.1236 33 H12 1.8575 4.1964 -5.5923 H 1 <0> 0.1087 34 H13 4.2310 6.6703 -3.8629 H 1 <0> 0.1672 35 H14 3.3839 9.1828 -4.3782 H 1 <0> 0.1654 36 H15 -0.2339 9.0182 -5.6585 H 1 <0> 0.1469 37 H16 0.9850 10.1720 -5.0659 H 1 <0> 0.1577 38 H17 0.3445 11.5664 -6.9707 H 1 <0> 0.1256 39 H18 0.5257 10.9239 -8.6207 H 1 <0> 0.1282 40 H19 -0.7631 10.3043 -7.5609 H 1 <0> 0.1259 41 H20 3.2305 9.3712 -6.7589 H 1 <0> 0.1224 42 H21 2.8183 10.3882 -8.1603 H 1 <0> 0.1274 43 H22 2.6370 11.0308 -6.5103 H 1 <0> 0.1256 44 H23 1.0962 8.8147 -7.6654 H 1 <0> 0.4290 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 3 4 2 8 3 8 1 9 4 5 1 10 4 26 1 11 5 6 2 12 5 7 1 13 8 9 1 14 8 27 1 15 9 10 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 30 1 20 10 31 1 21 11 12 1 22 12 13 1 23 12 32 1 24 12 33 1 25 13 17 1 26 13 14 2 27 14 15 1 28 14 34 1 29 15 16 2 30 15 35 1 31 16 17 1 32 16 18 1 33 18 19 1 34 18 36 1 35 18 37 1 36 19 20 1 37 19 21 1 38 19 44 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE ZINC01530718 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1863 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0237 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1853 4 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5024 5 C4 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0455 6 C5 0.7001 -0.6257 3.6373 C.3 1 <0> 0.0865 7 H1 0.8710 -1.6983 3.5452 H 1 <0> 0.1344 8 C6 -0.1432 -0.3488 4.8835 C.3 1 <0> 0.0299 9 O1 0.4925 -0.9247 6.0264 O.3 1 <0> -0.3023 10 C7 -0.1315 -0.7684 7.2236 C.ar 1 <0> 0.1160 11 C8 -1.3337 -0.0799 7.2959 C.ar 1 <0> -0.2056 12 C9 -1.9662 0.0772 8.5139 C.ar 1 <0> -0.0737 13 C10 -1.4018 -0.4507 9.6605 C.ar 1 <0> -0.1081 14 C11 -0.2034 -1.1369 9.5912 C.ar 1 <0> -0.0708 15 C12 0.4299 -1.3020 8.3746 C.ar 1 <0> -0.1404 16 C13 -2.0937 -0.2773 10.9880 C.3 1 <0> -0.0798 17 C14 -3.0464 -1.4511 11.2236 C.3 1 <0> 0.0660 18 O2 -3.7025 -1.2867 12.4825 O.3 1 <0> -0.3923 19 C15 -4.6196 -2.3352 12.8011 C.3 1 <0> 0.0310 20 O3 1.9549 0.0485 3.7518 O.3 1 <0> -0.5427 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0835 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1080 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0795 24 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1397 25 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0830 26 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0830 27 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.1083 28 H9 0.7982 -1.4950 1.1455 H 1 <0> 0.4305 29 H10 -0.1324 0.9660 2.4481 H 1 <0> 0.1409 30 H11 -1.0328 -0.5668 2.3589 H 1 <0> 0.1460 31 H12 -0.2395 0.7276 5.0252 H 1 <0> 0.0766 32 H13 -1.1325 -0.7887 4.7578 H 1 <0> 0.0809 33 H14 -1.7746 0.3332 6.4007 H 1 <0> 0.1245 34 H15 -2.9021 0.6131 8.5707 H 1 <0> 0.1292 35 H16 0.2356 -1.5479 10.4882 H 1 <0> 0.1358 36 H17 1.3637 -1.8419 8.3203 H 1 <0> 0.1345 37 H18 -1.3499 -0.2476 11.7842 H 1 <0> 0.0846 38 H19 -2.6591 0.6545 10.9841 H 1 <0> 0.0829 39 H20 -3.7902 -1.4808 10.4274 H 1 <0> 0.0488 40 H21 -2.4809 -2.3829 11.2276 H 1 <0> 0.0507 41 H22 -5.3961 -2.3833 12.0376 H 1 <0> 0.0419 42 H23 -4.0868 -3.2854 12.8378 H 1 <0> 0.0428 43 H24 -5.0756 -2.1367 13.7711 H 1 <0> 0.0899 44 H25 1.8791 1.0087 3.8375 H 1 <0> 0.3902 45 H26 1.6317 -0.0761 1.2281 H 1 <0> 0.4318 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 45 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 1 39 17 39 1 40 17 40 1 41 18 19 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 @MOLECULE ZINC13348374 51 52 0 0 0 SMALL USER_CHARGES N-[(2S,3R,4R,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 5.9734 7.5711 0.0053 C.3 1 <0> -0.1663 2 C2 4.5697 7.0414 0.1473 C.2 1 <0> 0.5123 3 O1 4.2888 6.3084 1.0718 O.2 1 <0> -0.5457 4 N1 3.6265 7.3823 -0.7530 N.am 1 <0> -0.6895 5 C3 2.2620 6.8674 -0.6150 C.3 1 <0> 0.1414 6 H1 2.0101 6.7820 0.4421 H 1 <0> 0.1119 7 C4 2.1654 5.4895 -1.2771 C.3 1 <0> 0.0881 8 H2 2.8988 4.8181 -0.8304 H 1 <0> 0.1029 9 C5 2.4467 5.6345 -2.7758 C.3 1 <0> 0.0594 10 H3 2.3258 4.6676 -3.2644 H 1 <0> 0.0695 11 C6 1.4600 6.6386 -3.3775 C.3 1 <0> 0.0765 12 H4 0.4437 6.2606 -3.2669 H 1 <0> 0.0815 13 O2 1.5802 7.8891 -2.6962 O.3 1 <0> -0.3877 14 C7 1.2824 7.8239 -1.3001 C.3 1 <0> 0.2667 15 H5 0.2638 7.4614 -1.1620 H 1 <0> 0.0725 16 O3 1.4070 9.1261 -0.7250 O.3 1 <0> -0.5340 17 C8 1.7730 6.8343 -4.8623 C.3 1 <0> 0.0800 18 O4 0.7835 7.6815 -5.4500 O.3 1 <0> -0.5611 19 O5 3.7826 6.1041 -2.9677 O.3 1 <0> -0.5391 20 O6 0.8525 4.9584 -1.0863 O.3 1 <0> -0.3499 21 C9 0.8061 3.5315 -1.0247 C.3 1 <0> 0.2240 22 H6 1.3476 3.1131 -1.8731 H 1 <0> 0.0567 23 C10 -0.6516 3.0657 -1.0691 C.3 1 <0> 0.0662 24 H7 -1.1011 3.3656 -2.0158 H 1 <0> 0.0689 25 C11 -0.6960 1.5399 -0.9420 C.3 1 <0> 0.0787 26 H8 -0.1870 1.0881 -1.7934 H 1 <0> 0.0780 27 C12 0.0072 1.1258 0.3542 C.3 1 <0> 0.0906 28 H9 0.0289 0.0384 0.4255 H 1 <0> 0.0741 29 C13 1.4395 1.6665 0.3437 C.3 1 <0> 0.1135 30 H10 1.9891 1.2236 -0.4868 H 1 <0> 0.0778 31 O7 1.4098 3.0871 0.1920 O.3 1 <0> -0.3616 32 C14 2.1297 1.3084 1.6614 C.3 1 <0> 0.0893 33 O8 3.4999 1.7101 1.6059 O.3 1 <0> -0.5668 34 O9 -0.6981 1.6639 1.4745 O.3 1 <0> -0.5270 35 O10 -2.0560 1.1024 -0.9089 O.3 1 <0> -0.5462 36 O11 -1.3748 3.6563 0.0126 O.3 1 <0> -0.5197 37 H11 6.0340 8.2075 -0.8776 H 1 <0> 0.0746 38 H12 6.2339 8.1517 0.8903 H 1 <0> 0.0928 39 H13 6.6675 6.7373 -0.0995 H 1 <0> 0.0932 40 H14 3.8512 7.9686 -1.4924 H 1 <0> 0.4100 41 H15 0.8145 9.7852 -1.1118 H 1 <0> 0.3902 42 H16 2.7552 7.2947 -4.9690 H 1 <0> 0.0591 43 H17 1.7684 5.8673 -5.3651 H 1 <0> 0.0629 44 H18 0.9190 7.8493 -6.3926 H 1 <0> 0.3843 45 H19 4.0296 6.2192 -3.8955 H 1 <0> 0.3791 46 H20 1.6330 1.8237 2.4835 H 1 <0> 0.0699 47 H21 2.0729 0.2315 1.8204 H 1 <0> 0.0629 48 H22 4.0003 1.5135 2.4097 H 1 <0> 0.3844 49 H23 -1.6151 1.3645 1.5426 H 1 <0> 0.3844 50 H24 -2.5623 1.3314 -1.7003 H 1 <0> 0.3860 51 H25 -1.3841 4.6231 -0.0019 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 45 1 30 20 21 1 31 21 22 1 32 21 31 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 36 1 37 25 26 1 38 25 27 1 39 25 35 1 40 27 28 1 41 27 29 1 42 27 34 1 43 29 30 1 44 29 31 1 45 29 32 1 46 32 33 1 47 32 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC01530717 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1868 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0240 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1852 4 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5018 5 C4 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0455 6 C5 0.7001 -0.6257 3.6373 C.3 1 <0> 0.0864 7 H1 1.6931 -0.1778 3.6761 H 1 <0> 0.1354 8 C6 -0.0835 -0.2384 4.8930 C.3 1 <0> 0.0300 9 O1 0.6635 -0.6084 6.0537 O.3 1 <0> -0.3023 10 C7 0.1044 -0.3322 7.2612 C.ar 1 <0> 0.1160 11 C8 -1.1402 0.2770 7.3275 C.ar 1 <0> -0.2056 12 C9 -1.7066 0.5563 8.5562 C.ar 1 <0> -0.0738 13 C10 -1.0340 0.2295 9.7191 C.ar 1 <0> -0.1081 14 C11 0.2067 -0.3774 9.6557 C.ar 1 <0> -0.0708 15 C12 0.7747 -0.6643 8.4295 C.ar 1 <0> -0.1404 16 C13 -1.6540 0.5358 11.0581 C.3 1 <0> -0.0798 17 C14 -2.4979 -0.6562 11.5140 C.3 1 <0> 0.0659 18 O2 -3.0859 -0.3658 12.7836 O.3 1 <0> -0.3924 19 C15 -3.8989 -1.4203 13.3025 C.3 1 <0> 0.0310 20 O3 0.8214 -2.0480 3.5713 O.3 1 <0> -0.5436 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0836 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1080 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0802 24 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1392 25 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0830 26 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0830 27 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.1083 28 H9 0.7982 -1.4950 1.1455 H 1 <0> 0.4333 29 H10 -0.1324 0.9660 2.4481 H 1 <0> 0.1473 30 H11 -1.0328 -0.5668 2.3589 H 1 <0> 0.1394 31 H12 -0.2529 0.8383 4.8979 H 1 <0> 0.0813 32 H13 -1.0422 -0.7571 4.8973 H 1 <0> 0.0762 33 H14 -1.6657 0.5331 6.4194 H 1 <0> 0.1245 34 H15 -2.6755 1.0306 8.6084 H 1 <0> 0.1292 35 H16 0.7303 -0.6313 10.5655 H 1 <0> 0.1358 36 H17 1.7419 -1.1424 8.3805 H 1 <0> 0.1346 37 H18 -0.8670 0.7242 11.7884 H 1 <0> 0.0846 38 H19 -2.2882 1.4180 10.9716 H 1 <0> 0.0829 39 H20 -3.2849 -0.8447 10.7837 H 1 <0> 0.0488 40 H21 -1.8638 -1.5385 11.6005 H 1 <0> 0.0507 41 H22 -4.7149 -1.6245 12.6094 H 1 <0> 0.0419 42 H23 -3.2938 -2.3184 13.4261 H 1 <0> 0.0429 43 H24 -4.3081 -1.1222 14.2678 H 1 <0> 0.0899 44 H25 -0.0252 -2.5137 3.5341 H 1 <0> 0.3899 45 H26 1.6317 -0.0761 1.2281 H 1 <0> 0.4287 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 45 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 1 39 17 39 1 40 17 40 1 41 18 19 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 @MOLECULE ZINC13348378 51 52 0 0 0 SMALL USER_CHARGES N-[(2S,3S,4R,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -4.2282 0.5461 2.4009 C.3 1 <0> -0.1693 2 C2 -2.7912 0.9996 2.4164 C.2 1 <0> 0.5126 3 O1 -2.2417 1.2375 3.4711 O.2 1 <0> -0.5240 4 N1 -2.1166 1.1409 1.2582 N.am 1 <0> -0.7188 5 C3 -0.7196 1.5817 1.2732 C.3 1 <0> 0.1427 6 H1 -0.2185 1.1774 2.1527 H 1 <0> 0.1220 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0936 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1044 9 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0599 10 H3 1.9171 1.3156 -0.9266 H 1 <0> 0.0746 11 C6 1.3943 3.1459 0.0852 C.3 1 <0> 0.0743 12 H4 0.8850 3.5507 -0.7894 H 1 <0> 0.0810 13 O2 0.6962 3.5403 1.2681 O.3 1 <0> -0.3846 14 C7 -0.6662 3.1112 1.3119 C.3 1 <0> 0.2637 15 H5 -1.2025 3.5155 0.4534 H 1 <0> 0.0561 16 O3 -1.2747 3.5792 2.5173 O.3 1 <0> -0.5202 17 C8 2.8265 3.6818 0.1351 C.3 1 <0> 0.0788 18 O4 2.8022 5.1101 0.0998 O.3 1 <0> -0.5608 19 O5 2.1378 1.0875 1.1156 O.3 1 <0> -0.5426 20 O6 -0.7072 1.5608 -1.1470 O.3 1 <0> -0.3501 21 C9 -0.6073 0.6973 -2.2813 C.3 1 <0> 0.2218 22 H6 0.4382 0.4403 -2.4515 H 1 <0> 0.0601 23 C10 -1.1656 1.4097 -3.5160 C.3 1 <0> 0.0663 24 H7 -0.5666 2.2956 -3.7273 H 1 <0> 0.0697 25 C11 -1.1106 0.4569 -4.7141 C.3 1 <0> 0.0786 26 H8 -0.0730 0.2023 -4.9302 H 1 <0> 0.0781 27 C12 -1.8909 -0.8171 -4.3755 C.3 1 <0> 0.0909 28 H9 -1.8106 -1.5237 -5.2015 H 1 <0> 0.0742 29 C13 -1.3046 -1.4434 -3.1075 C.3 1 <0> 0.1146 30 H10 -0.2683 -1.7288 -3.2888 H 1 <0> 0.0795 31 O7 -1.3581 -0.4945 -2.0404 O.3 1 <0> -0.3672 32 C14 -2.1166 -2.6836 -2.7287 C.3 1 <0> 0.0891 33 O8 -1.5012 -3.3339 -1.6149 O.3 1 <0> -0.5692 34 O9 -3.2651 -0.4915 -4.1573 O.3 1 <0> -0.5283 35 O10 -1.6972 1.0879 -5.8541 O.3 1 <0> -0.5464 36 O11 -2.5198 1.7957 -3.2731 O.3 1 <0> -0.5198 37 H11 -4.5466 0.3825 1.3714 H 1 <0> 0.0746 38 H12 -4.3219 -0.3836 2.9622 H 1 <0> 0.0933 39 H13 -4.8557 1.3113 2.8580 H 1 <0> 0.0940 40 H14 -2.5561 0.9506 0.4146 H 1 <0> 0.4066 41 H15 -1.2756 4.5418 2.6094 H 1 <0> 0.3819 42 H16 3.3070 3.3492 1.0552 H 1 <0> 0.0601 43 H17 3.3849 3.3066 -0.7225 H 1 <0> 0.0633 44 H18 3.6779 5.5193 0.1284 H 1 <0> 0.3844 45 H19 3.0567 1.3833 1.1716 H 1 <0> 0.3850 46 H20 -3.1305 -2.3863 -2.4610 H 1 <0> 0.0702 47 H21 -2.1505 -3.3685 -3.5760 H 1 <0> 0.0639 48 H22 -1.9636 -4.1303 -1.3198 H 1 <0> 0.3851 49 H23 -3.6991 -0.0859 -4.9203 H 1 <0> 0.3855 50 H24 -1.2565 1.9063 -6.1208 H 1 <0> 0.3868 51 H25 -2.6291 2.3969 -2.5236 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 45 1 30 20 21 1 31 21 22 1 32 21 31 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 36 1 37 25 26 1 38 25 27 1 39 25 35 1 40 27 28 1 41 27 29 1 42 27 34 1 43 29 30 1 44 29 31 1 45 29 32 1 46 32 33 1 47 32 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC02570884 25 25 0 0 0 SMALL USER_CHARGES 2,2,2-trideuterio-N-(4-formamido-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide @ATOM 1 H1 1.1228 2.6640 6.9743 H 1 <0> 0.0697 2 C1 1.3006 1.6351 6.6282 C.3 1 <0> -0.1662 3 H2 2.3830 1.4596 6.5404 H 1 <0> 0.0851 4 H3 0.8715 0.9257 7.3512 H 1 <0> 0.0853 5 C2 0.6491 1.4378 5.2837 C.2 1 <0> 0.5014 6 O1 0.7275 0.3647 4.7232 O.2 1 <0> -0.5342 7 N1 -0.0207 2.4535 4.7039 N.am 1 <0> -0.6415 8 C3 -0.7157 2.2410 3.4964 C.2 1 <0> -0.2315 9 C4 -2.0647 2.4533 3.4251 C.2 1 <0> 0.4525 10 N2 -2.7195 2.2391 2.2348 N.2 1 <0> -0.6283 11 C5 -2.0410 1.8294 1.1475 C.2 1 <0> 0.6503 12 O2 -2.6372 1.6500 0.1030 O.3 1 <0> -0.5953 13 N3 -0.7147 1.6100 1.1984 N.am 1 <0> -0.5831 14 C6 -0.0305 1.8066 2.3427 C.2 1 <0> 0.5625 15 O3 1.1721 1.6106 2.3803 O.2 1 <0> -0.5819 16 C7 -0.0068 1.1593 -0.0024 C.3 1 <0> 0.0834 17 N4 -2.7629 2.8782 4.5378 N.am 1 <0> -0.6713 18 C8 -4.1070 2.9688 4.4959 C.2 1 <0> 0.4702 19 O4 -4.6960 2.7689 3.4550 O.2 1 <0> -0.4748 20 H4 -0.0249 3.4484 5.1731 H 1 <0> 0.3970 21 H5 1.0616 1.0338 0.2272 H 1 <0> 0.0811 22 H6 -0.1250 1.9074 -0.8002 H 1 <0> 0.0564 23 H7 -0.4255 0.1983 -0.3359 H 1 <0> 0.0566 24 H8 -2.2222 3.1428 5.4585 H 1 <0> 0.4275 25 H9 -4.6697 3.2241 5.4060 H 1 <0> 0.1291 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 am 7 7 8 1 8 7 20 1 9 8 14 1 10 8 9 2 11 9 10 1 12 9 17 1 13 10 11 2 14 11 12 1 15 11 13 1 16 13 14 am 17 13 16 1 18 14 15 2 19 16 21 1 20 16 22 1 21 16 23 1 22 17 18 am 23 17 24 1 24 18 19 2 25 18 25 1 @MOLECULE ZINC13540805 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1745 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1161 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.6544 4 C3 0.8295 -1.8243 -1.4293 C.2 1 <0> 0.6610 5 N2 1.4604 -2.2477 -2.5272 N.pl3 1 <0> -0.6139 6 H1 1.8149 -1.6028 -3.1592 H 1 <0> 0.4508 7 C4 1.6048 -3.5415 -2.7570 C.cat 1 <0> 0.7377 8 N3 1.1048 -4.4463 -1.8655 N.am 1 <0> -0.6387 9 C5 0.4691 -4.0047 -0.7604 C.2 1 <0> 0.6700 10 O1 0.0169 -4.8002 0.0454 O.2 1 <0> -0.4480 11 N4 0.3426 -2.6929 -0.5512 N.2 1 <0> -0.5732 12 N5 2.2510 -3.9711 -3.8816 N.pl3 1 <0> -0.6464 13 C6 2.4091 -5.4057 -4.1327 C.3 1 <0> 0.1120 14 C7 2.5672 -5.6460 -5.6354 C.3 1 <0> -0.1680 15 C8 3.6513 -5.9178 -3.4009 C.3 1 <0> -0.1834 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0693 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0693 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0950 19 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0955 20 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0955 21 H7 1.0417 0.1622 -1.8418 H 1 <0> 0.4252 22 H8 2.6052 -3.3261 -4.5137 H 1 <0> 0.4419 23 H9 1.5291 -5.9371 -3.7704 H 1 <0> 0.1072 24 H10 3.4472 -5.1146 -5.9978 H 1 <0> 0.0795 25 H11 2.6848 -6.7134 -5.8223 H 1 <0> 0.1026 26 H12 1.6822 -5.2812 -6.1568 H 1 <0> 0.0772 27 H13 4.5313 -5.3864 -3.7632 H 1 <0> 0.0814 28 H14 3.5386 -5.7466 -2.3303 H 1 <0> 0.0647 29 H15 3.7689 -6.9852 -3.5878 H 1 <0> 0.1014 30 H16 1.2053 -5.3977 -2.0252 H 1 <0> 0.4472 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 4 11 2 11 4 5 1 12 5 6 1 13 5 7 2 14 7 8 1 15 7 12 1 16 8 9 am 17 8 30 1 18 9 10 2 19 9 11 1 20 12 13 1 21 12 22 1 22 13 14 1 23 13 15 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE ZINC05133132 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0180 1.4754 0.0102 C.2 1 <0> -0.1404 2 C2 1.2625 1.8810 0.0001 C.2 1 <0> -0.1404 3 C3 2.0977 0.6597 -0.0144 C.2 1 <0> 0.5421 4 O1 3.3113 0.6294 -0.0258 O.2 1 <0> -0.4548 5 N1 1.2840 -0.4115 -0.0124 N.am 1 <0> -0.6943 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5421 7 O2 -0.9729 -0.7274 0.0081 O.2 1 <0> -0.4548 8 H1 -0.8936 2.1075 0.0259 H 1 <0> 0.1849 9 H2 1.6147 2.9019 0.0022 H 1 <0> 0.1849 10 H3 1.5768 -1.3363 -0.0208 H 1 <0> 0.4306 @BOND 1 1 6 1 2 1 2 2 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 2 7 3 5 am 8 5 6 am 9 5 10 1 10 6 7 2 @MOLECULE ZINC01530690 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8617 -1.2141 0.4192 C.3 1 <0> -0.1461 2 C2 -0.0036 -0.0182 0.0018 C.3 1 <0> -0.0905 3 C3 0.8444 -0.3981 -1.1846 C.2 1 <0> -0.0394 4 C4 2.1086 -0.8505 -0.9971 C.2 1 <0> -0.0572 5 C5 2.8919 -1.3554 -2.1467 C.ar 1 <0> -0.0393 6 C6 2.4793 -2.5023 -2.8262 C.ar 1 <0> -0.0986 7 C7 3.2140 -2.9678 -3.8971 C.ar 1 <0> -0.1170 8 C8 4.3577 -2.3000 -4.2978 C.ar 1 <0> -0.1153 9 C9 4.7721 -1.1623 -3.6283 C.ar 1 <0> -0.1184 10 C10 4.0431 -0.6833 -2.5594 C.ar 1 <0> -0.1059 11 C11 2.7050 -0.8397 0.3567 C.ar 1 <0> -0.0470 12 C12 2.9265 0.3718 1.0140 C.ar 1 <0> -0.0673 13 C13 3.4825 0.3778 2.2753 C.ar 1 <0> -0.1381 14 C14 3.8220 -0.8192 2.8922 C.ar 1 <0> 0.1104 15 C15 3.6036 -2.0265 2.2413 C.ar 1 <0> -0.1987 16 C16 3.0423 -2.0410 0.9824 C.ar 1 <0> -0.0629 17 O1 4.3698 -0.8092 4.1354 O.3 1 <0> -0.3287 18 C17 4.6952 -2.0760 4.7112 C.3 1 <0> 0.0244 19 C18 5.2966 -1.8646 6.1020 C.3 1 <0> -0.0016 20 N1 4.2822 -1.2827 6.9910 N.4 1 <0> -0.3887 21 C19 3.1889 -2.2450 7.1825 C.3 1 <0> -0.0544 22 C20 4.8916 -0.9689 8.2903 C.3 1 <0> -0.0475 23 C21 0.3007 -0.2779 -2.5457 C.ar 1 <0> -0.0516 24 C22 0.8623 0.6301 -3.4496 C.ar 1 <0> -0.0966 25 C23 0.3471 0.7363 -4.7241 C.ar 1 <0> -0.1168 26 C24 -0.7232 -0.0520 -5.1098 C.ar 1 <0> -0.1140 27 C25 -1.2848 -0.9524 -4.2213 C.ar 1 <0> -0.1185 28 C26 -0.7771 -1.0752 -2.9452 C.ar 1 <0> -0.1074 29 H1 -1.5884 -1.4309 -0.3638 H 1 <0> 0.0598 30 H2 -0.2228 -2.0838 0.5728 H 1 <0> 0.0543 31 H3 -1.3854 -0.9798 1.3460 H 1 <0> 0.0589 32 H4 -0.6505 0.8171 -0.2665 H 1 <0> 0.0746 33 H5 0.6412 0.2733 0.8309 H 1 <0> 0.0763 34 H6 1.5870 -3.0246 -2.5141 H 1 <0> 0.1181 35 H7 2.8960 -3.8555 -4.4236 H 1 <0> 0.1226 36 H8 4.9295 -2.6687 -5.1365 H 1 <0> 0.1222 37 H9 5.6659 -0.6458 -3.9457 H 1 <0> 0.1225 38 H10 4.3651 0.2075 -2.0405 H 1 <0> 0.1182 39 H11 2.6631 1.3031 0.5347 H 1 <0> 0.1365 40 H12 3.6545 1.3146 2.7843 H 1 <0> 0.1342 41 H13 3.8693 -2.9553 2.7241 H 1 <0> 0.1273 42 H14 2.8682 -2.9805 0.4788 H 1 <0> 0.1299 43 H15 3.7918 -2.6802 4.7940 H 1 <0> 0.0868 44 H16 5.4182 -2.5885 4.0767 H 1 <0> 0.1087 45 H17 5.6263 -2.8223 6.5047 H 1 <0> 0.1492 46 H18 6.1483 -1.1880 6.0306 H 1 <0> 0.1426 47 H19 2.4362 -1.8133 7.8421 H 1 <0> 0.1274 48 H20 2.7368 -2.4778 6.2185 H 1 <0> 0.1215 49 H21 3.5827 -3.1581 7.6291 H 1 <0> 0.1246 50 H22 5.7028 -0.2549 8.1482 H 1 <0> 0.1248 51 H23 4.1389 -0.5372 8.9499 H 1 <0> 0.1259 52 H24 5.2853 -1.8820 8.7369 H 1 <0> 0.1230 53 H25 1.6970 1.2464 -3.1499 H 1 <0> 0.1187 54 H26 0.7795 1.4368 -5.4231 H 1 <0> 0.1230 55 H27 -1.1224 0.0362 -6.1094 H 1 <0> 0.1226 56 H28 -2.1202 -1.5635 -4.5296 H 1 <0> 0.1234 57 H29 -1.2135 -1.7814 -2.2545 H 1 <0> 0.1216 58 H30 3.9177 -0.4375 6.5776 H 1 <0> 0.4340 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 2 9 3 23 1 10 4 5 1 11 4 11 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 34 1 16 7 8 ar 17 7 35 1 18 8 9 ar 19 8 36 1 20 9 10 ar 21 9 37 1 22 10 38 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 39 1 27 13 14 ar 28 13 40 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 41 1 33 16 42 1 34 17 18 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 1 42 20 22 1 43 20 58 1 44 21 47 1 45 21 48 1 46 21 49 1 47 22 50 1 48 22 51 1 49 22 52 1 50 23 28 ar 51 23 24 ar 52 24 25 ar 53 24 53 1 54 25 26 ar 55 25 54 1 56 26 27 ar 57 26 55 1 58 27 28 ar 59 27 56 1 60 28 57 1 @MOLECULE ZINC03870223 45 44 0 0 0 SMALL USER_CHARGES (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(2R)-2-hydroxypropanoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 6.4432 4.6350 4.2608 C.3 1 <0> -0.1830 2 C2 6.0962 6.1159 4.0952 C.3 1 <0> 0.0931 3 H1 5.4290 6.3817 4.7910 H 1 <0> 0.0838 4 C3 5.5115 6.3446 2.7252 C.2 1 <0> 0.3210 5 O1 6.1023 7.0345 1.9209 O.2 1 <0> -0.4146 6 S1 4.0135 5.6308 2.3037 S.3 1 <0> -0.1051 7 C4 3.8404 6.2412 0.6086 C.3 1 <0> -0.1118 8 C5 2.5343 5.7167 0.0086 C.3 1 <0> 0.1461 9 H2 1.6933 6.0654 0.6079 H 1 <0> 0.1287 10 C6 2.3902 6.2249 -1.4028 C.2 1 <0> 0.5027 11 O2 2.3118 5.4407 -2.3247 O.2 1 <0> -0.5422 12 N1 2.3484 7.5509 -1.6407 N.am 1 <0> -0.6958 13 C7 2.2083 8.0449 -3.0127 C.3 1 <0> 0.0762 14 C8 2.1878 9.5517 -3.0044 C.2 1 <0> 0.4589 15 O3 2.2808 10.1515 -1.9596 O.co2 1 <0> -0.6337 16 N2 2.5542 4.2519 0.0005 N.am 1 <0> -0.7059 17 C9 1.3963 3.5622 0.0079 C.2 1 <0> 0.5215 18 O4 0.3379 4.1542 0.0211 O.2 1 <0> -0.5185 19 C10 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1498 20 C11 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1161 21 C12 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0151 22 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.1396 23 C13 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4587 24 O5 -2.0063 -0.9018 -0.8420 O.co2 1 <0> -0.6166 25 O6 7.2799 6.9022 4.2452 O.3 1 <0> -0.5465 26 H4 7.1705 4.3452 3.5024 H 1 <0> 0.0713 27 H5 6.8661 4.4696 5.2518 H 1 <0> 0.0757 28 H6 5.5403 4.0352 4.1464 H 1 <0> 0.0805 29 H7 4.6814 5.8925 0.0092 H 1 <0> 0.1104 30 H8 3.8256 7.3311 0.6146 H 1 <0> 0.1242 31 H9 2.4111 8.1781 -0.9034 H 1 <0> 0.4082 32 H10 3.0493 7.6962 -3.6121 H 1 <0> 0.0748 33 H11 1.2778 7.6713 -3.4402 H 1 <0> 0.0756 34 H12 3.4007 3.7784 -0.0101 H 1 <0> 0.4049 35 H13 1.9439 1.6943 0.8826 H 1 <0> 0.1084 36 H14 1.9269 1.7038 -0.8972 H 1 <0> 0.0862 37 H15 -0.5459 1.8868 -0.8726 H 1 <0> 0.0935 38 H16 -0.5289 1.8773 0.9072 H 1 <0> 0.1207 39 H17 0.6662 -1.4844 -1.2652 H 1 <0> 0.4319 40 H18 0.0411 -0.1584 -2.0506 H 1 <0> 0.4368 41 H19 7.7105 6.8046 5.1055 H 1 <0> 0.3867 42 O7 2.0664 10.2277 -4.1577 O.co2 1 <0> -0.7539 43 O8 -1.9907 -0.5743 1.3433 O.co2 1 <0> -0.7028 44 N3 0.6046 -0.4677 -1.2603 N.4 1 <0> -0.6279 45 H20 1.5490 -0.0744 -1.3480 H 1 <0> 0.4194 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 5 2 9 4 6 1 10 6 7 1 11 7 8 1 12 7 29 1 13 7 30 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 31 1 21 13 14 1 22 13 32 1 23 13 33 1 24 14 15 2 25 14 42 1 26 16 17 am 27 16 34 1 28 17 18 2 29 17 19 1 30 19 20 1 31 19 35 1 32 19 36 1 33 20 21 1 34 20 37 1 35 20 38 1 36 21 22 1 37 21 23 1 38 21 44 1 39 23 24 2 40 23 43 1 41 25 41 1 42 39 44 1 43 40 44 1 44 44 45 1 @MOLECULE ZINC05133259 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4689 0.0101 C.3 1 <0> 0.0602 2 C2 -0.7386 1.8225 -1.2757 C.2 1 <0> 0.5230 3 O1 -0.9887 2.9328 -1.6935 O.2 1 <0> -0.4672 4 N1 -1.0429 0.6459 -1.8582 N.am 1 <0> -0.6809 5 C3 -0.6191 -0.3911 -1.1268 C.2 1 <0> 0.7018 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.7277 7 O2 -0.7771 -1.5529 -1.4466 O.2 1 <0> -0.5416 8 H1 0.9971 1.8662 0.0026 H 1 <0> 0.1267 9 H2 -0.5674 1.8402 0.8751 H 1 <0> 0.1269 10 H3 -1.5118 0.5613 -2.7031 H 1 <0> 0.4348 11 H4 0.3881 -0.5822 0.6785 H 1 <0> 0.4440 @BOND 1 1 6 1 2 1 8 1 3 1 9 1 4 1 2 1 5 2 3 2 6 2 4 am 7 4 10 1 8 4 5 am 9 5 7 2 10 5 6 am 11 6 11 1 @MOLECULE ZINC01666660 17 16 0 0 0 SMALL USER_CHARGES butane-1-sulfonic acid @ATOM 1 C1 -1.5668 5.3894 3.1697 C.3 1 <0> -0.1534 2 C2 -1.4935 3.8658 3.0510 C.3 1 <0> -0.1191 3 C3 -0.8522 3.4886 1.7141 C.3 1 <0> -0.1077 4 C4 -0.7790 1.9650 1.5954 C.3 1 <0> -0.6753 5 S1 -0.0186 1.5178 0.0104 S.o2 1 <0> 2.6413 6 O1 1.3503 1.8990 -0.0006 O.2 1 <0> -1.0568 7 O2 -0.8786 1.8746 -1.0630 O.2 1 <0> -1.0568 8 H1 -2.1677 5.7890 2.3528 H 1 <0> 0.0537 9 H2 -2.0237 5.6581 4.1221 H 1 <0> 0.0495 10 H3 -0.5610 5.8066 3.1186 H 1 <0> 0.0537 11 H4 -2.4993 3.4486 3.1021 H 1 <0> 0.0591 12 H5 -0.8925 3.4662 3.8679 H 1 <0> 0.0591 13 H6 0.1535 3.9058 1.6631 H 1 <0> 0.0682 14 H7 -1.4532 3.8882 0.8973 H 1 <0> 0.0682 15 H8 -1.7847 1.5478 1.6465 H 1 <0> 0.1034 16 H9 -0.1780 1.5654 2.4123 H 1 <0> 0.1034 17 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -1.0906 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 2 15 5 7 2 16 5 17 1 @MOLECULE ZINC04262019 66 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1203 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1203 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1202 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1204 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1198 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1204 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1191 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1192 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1206 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.0935 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1839 12 C12 -7.0714 -10.2782 0.0144 C.2 1 <0> 0.4875 13 O1 -6.0074 -10.8733 0.0010 O.co2 1 <0> -0.7000 14 O2 -8.1189 -10.9021 0.0210 O.co2 1 <0> -0.7110 15 C13 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1202 16 C14 1.3960 3.5852 0.0080 C.3 1 <0> -0.1204 17 C15 2.8313 4.1148 -0.0029 C.3 1 <0> -0.1199 18 C16 2.8106 5.6446 0.0055 C.3 1 <0> -0.1204 19 C17 4.2460 6.1742 -0.0053 C.3 1 <0> -0.1191 20 C18 4.2252 7.7040 0.0031 C.3 1 <0> -0.1192 21 C19 5.6606 8.2336 -0.0078 C.3 1 <0> -0.1206 22 C20 5.6399 9.7634 0.0006 C.3 1 <0> -0.0935 23 C21 7.0753 10.2930 -0.0102 C.3 1 <0> -0.1839 24 C22 7.0548 11.7999 -0.0019 C.2 1 <0> 0.4875 25 O3 5.9908 12.3950 0.0114 O.co2 1 <0> -0.7000 26 O4 8.1023 12.4238 -0.0086 O.co2 1 <0> -0.7111 27 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0599 28 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0599 29 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0599 30 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0599 31 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0597 32 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0597 33 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0599 34 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0599 35 H9 -3.3581 -2.2415 0.9121 H 1 <0> 0.0593 36 H10 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0593 37 H11 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0598 38 H12 -2.3000 -4.4840 0.8900 H 1 <0> 0.0598 39 H13 -4.7728 -4.3010 0.9146 H 1 <0> 0.0582 40 H14 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0582 41 H15 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0592 42 H16 -3.7146 -6.5434 0.8924 H 1 <0> 0.0592 43 H17 -6.1874 -6.3604 0.9170 H 1 <0> 0.0535 44 H18 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0536 45 H19 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0569 46 H20 -5.1293 -8.6028 0.8949 H 1 <0> 0.0569 47 H21 -7.6020 -8.4198 0.9195 H 1 <0> 0.0540 48 H22 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0540 49 H23 1.9439 1.6943 0.8826 H 1 <0> 0.0597 50 H24 1.9269 1.7038 -0.8972 H 1 <0> 0.0597 51 H25 0.8688 3.9463 -0.8751 H 1 <0> 0.0599 52 H26 0.8858 3.9367 0.9048 H 1 <0> 0.0599 53 H27 3.3585 3.7537 0.8802 H 1 <0> 0.0593 54 H28 3.3415 3.7632 -0.8997 H 1 <0> 0.0593 55 H29 2.2834 6.0057 -0.8775 H 1 <0> 0.0598 56 H30 2.3004 5.9961 0.9023 H 1 <0> 0.0598 57 H31 4.7732 5.8131 0.8777 H 1 <0> 0.0582 58 H32 4.7562 5.8227 -0.9021 H 1 <0> 0.0582 59 H33 3.6980 8.0651 -0.8800 H 1 <0> 0.0592 60 H34 3.7150 8.0555 0.8999 H 1 <0> 0.0592 61 H35 6.1878 7.8725 0.8753 H 1 <0> 0.0536 62 H36 6.1708 7.8821 -0.9046 H 1 <0> 0.0536 63 H37 5.1127 10.1245 -0.8824 H 1 <0> 0.0569 64 H38 5.1297 10.1150 0.8974 H 1 <0> 0.0569 65 H39 7.6024 9.9319 0.8728 H 1 <0> 0.0540 66 H40 7.5854 9.9415 -0.9070 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 15 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 9 43 1 28 9 44 1 29 10 11 1 30 10 45 1 31 10 46 1 32 11 12 1 33 11 47 1 34 11 48 1 35 12 13 2 36 12 14 1 37 15 16 1 38 15 49 1 39 15 50 1 40 16 17 1 41 16 51 1 42 16 52 1 43 17 18 1 44 17 53 1 45 17 54 1 46 18 19 1 47 18 55 1 48 18 56 1 49 19 20 1 50 19 57 1 51 19 58 1 52 20 21 1 53 20 59 1 54 20 60 1 55 21 22 1 56 21 61 1 57 21 62 1 58 22 23 1 59 22 63 1 60 22 64 1 61 23 24 1 62 23 65 1 63 23 66 1 64 24 25 2 65 24 26 1 @MOLECULE ZINC02036848 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1192 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1070 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0094 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0159 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1894 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1632 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0131 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1315 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4356 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4466 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5976 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6830 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5060 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6818 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4279 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5860 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4576 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0252 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.2977 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0630 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0676 22 H2 -1.8734 -5.7681 0.9885 H 1 <0> 0.1161 23 C15 -1.3467 -5.9479 3.0696 C.3 1 <0> 0.0549 24 H3 -0.8366 -5.3560 3.8297 H 1 <0> 0.1064 25 C16 -2.7836 -6.2236 3.5172 C.3 1 <0> 0.0846 26 H4 -3.2937 -6.8154 2.7572 H 1 <0> 0.1079 27 C17 -2.7670 -6.9952 4.8383 C.3 1 <0> 0.0456 28 O3 -4.1029 -7.3540 5.1972 O.3 1 <0> -0.5647 29 O4 -3.4723 -4.9846 3.6978 O.3 1 <0> -0.5267 30 O5 -0.6580 -7.1868 2.8890 O.3 1 <0> -0.5450 31 O6 -2.0520 -3.9373 1.9291 O.3 1 <0> -0.5251 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0787 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0754 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0766 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1546 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1411 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0899 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0772 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0837 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1352 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1046 42 H15 -2.1665 -7.8977 4.7245 H 1 <0> 0.0641 43 H16 -2.3368 -6.3686 5.6197 H 1 <0> 0.0476 44 H17 -4.1684 -7.8469 6.0265 H 1 <0> 0.3822 45 H18 -3.0728 -4.4057 4.3614 H 1 <0> 0.3675 46 H19 -1.0575 -7.7658 2.2254 H 1 <0> 0.3895 47 H20 -1.6526 -3.3583 2.5927 H 1 <0> 0.3669 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC01529191 26 25 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1543 2 C2 0.0111 1.0724 2.5063 C.3 1 <0> -0.1262 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1214 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1213 5 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1213 6 C6 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1214 7 C7 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1262 8 C8 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1543 9 H1 -0.7198 2.6557 3.7711 H 1 <0> 0.0533 10 H2 -1.7276 1.1885 3.7729 H 1 <0> 0.0533 11 H3 -0.1778 1.2047 4.6482 H 1 <0> 0.0535 12 H4 0.0259 -0.0175 2.5003 H 1 <0> 0.0603 13 H5 1.0337 1.4497 2.4986 H 1 <0> 0.0603 14 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0606 15 H7 -1.7514 1.2020 1.2746 H 1 <0> 0.0606 16 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0606 17 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0606 18 H10 -1.7753 1.2154 -1.2238 H 1 <0> 0.0606 19 H11 -0.7675 2.6825 -1.2255 H 1 <0> 0.0606 20 H12 0.9860 1.4765 -2.4981 H 1 <0> 0.0606 21 H13 -0.0218 0.0093 -2.4963 H 1 <0> 0.0606 22 H14 -1.7991 1.2288 -3.7221 H 1 <0> 0.0603 23 H15 -0.7913 2.6960 -3.7239 H 1 <0> 0.0603 24 H16 0.9622 1.4899 -4.9964 H 1 <0> 0.0533 25 H17 -0.0456 0.0228 -4.9946 H 1 <0> 0.0533 26 H18 -0.5876 1.4737 -5.8717 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 @MOLECULE ZINC01530585 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1549 1.4196 0.0256 C.3 1 <0> 0.0900 2 N1 -0.0883 -0.0438 0.0092 N.pl3 1 <0> -0.3711 3 C2 -0.0480 -0.8528 -1.0758 C.2 1 <0> 0.2245 4 N2 0.0068 -2.0905 -0.6334 N.2 1 <0> -0.3350 5 N3 0.0034 -2.1097 0.6506 N.2 1 <0> -0.0335 6 N4 -0.0465 -0.9089 1.1166 N.2 1 <0> -0.0953 7 S1 -0.0661 -0.3437 -2.7625 S.3 1 <0> 0.0336 8 C3 0.0079 -1.9001 -3.6915 C.3 1 <0> -0.0369 9 C4 -0.0011 -1.6041 -5.1691 C.2 1 <0> -0.2215 10 C5 1.1711 -1.6775 -5.7824 C.2 1 <0> 0.1710 11 N5 1.2856 -1.3746 -7.1502 N.am 1 <0> -0.5559 12 C6 0.1830 -1.2866 -8.1425 C.3 1 <0> 0.1169 13 H1 -0.1249 -2.2312 -8.5909 H 1 <0> 0.1470 14 C7 1.1337 -0.4561 -8.9778 C.3 1 <0> 0.1294 15 H2 1.2356 -0.7987 -10.0075 H 1 <0> 0.1535 16 C8 2.1848 -0.9939 -8.0457 C.2 1 <0> 0.5287 17 O1 3.3952 -1.0556 -8.0952 O.2 1 <0> -0.4523 18 N6 0.9173 0.9888 -8.8697 N.am 1 <0> -0.6896 19 C9 1.2993 1.8043 -9.8724 C.2 1 <0> 0.4978 20 O2 1.8221 1.3420 -10.8643 O.2 1 <0> -0.5200 21 C10 1.0767 3.2906 -9.7612 C.3 1 <0> 0.1433 22 H3 0.0232 3.4863 -9.5614 H 1 <0> 0.1374 23 C11 1.9124 3.8407 -8.6342 C.ar 1 <0> -0.1282 24 C12 3.2297 4.1941 -8.8593 C.ar 1 <0> -0.1035 25 C13 3.9963 4.6987 -7.8255 C.ar 1 <0> -0.1139 26 C14 3.4453 4.8503 -6.5668 C.ar 1 <0> -0.1098 27 C15 2.1277 4.4978 -6.3419 C.ar 1 <0> -0.1105 28 C16 1.3600 3.9972 -7.3767 C.ar 1 <0> -0.1050 29 O3 1.4544 3.9218 -10.9863 O.3 1 <0> -0.5277 30 S2 -1.1669 -0.3706 -7.3233 S.3 1 <0> -0.2220 31 C17 -1.3321 -1.2700 -5.7612 C.3 1 <0> -0.0215 32 C18 2.3661 -2.0801 -5.0232 C.2 1 <0> 0.5279 33 O4 2.7214 -3.2508 -5.0172 O.co2 1 <0> -0.6586 34 O5 3.0042 -1.2440 -4.3982 O.co2 1 <0> -0.6485 35 H4 0.8552 1.8292 0.0278 H 1 <0> 0.0930 36 H5 -0.6867 1.7690 -0.8593 H 1 <0> 0.1001 37 H6 -0.6826 1.7493 0.9205 H 1 <0> 0.1021 38 H7 0.9225 -2.4341 -3.4334 H 1 <0> 0.1180 39 H8 -0.8556 -2.5154 -3.4389 H 1 <0> 0.1008 40 H9 0.4992 1.3586 -8.0764 H 1 <0> 0.4161 41 H10 3.6601 4.0756 -9.8427 H 1 <0> 0.1216 42 H11 5.0257 4.9741 -8.0012 H 1 <0> 0.1252 43 H12 4.0444 5.2439 -5.7590 H 1 <0> 0.1247 44 H13 1.6974 4.6159 -5.3584 H 1 <0> 0.1278 45 H14 0.3295 3.7253 -7.2020 H 1 <0> 0.1274 46 H15 2.3815 3.7894 -11.2275 H 1 <0> 0.3842 47 H16 -1.8822 -2.1934 -5.9422 H 1 <0> 0.0976 48 H17 -1.8917 -0.6575 -5.0543 H 1 <0> 0.1206 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 7 1 9 4 5 1 10 5 6 2 11 7 8 1 12 8 9 1 13 8 38 1 14 8 39 1 15 9 31 1 16 9 10 2 17 10 11 1 18 10 32 1 19 11 16 am 20 11 12 1 21 12 13 1 22 12 14 1 23 12 30 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 2 28 18 19 am 29 18 40 1 30 19 20 2 31 19 21 1 32 21 22 1 33 21 23 1 34 21 29 1 35 23 28 ar 36 23 24 ar 37 24 25 ar 38 24 41 1 39 25 26 ar 40 25 42 1 41 26 27 ar 42 26 43 1 43 27 28 ar 44 27 44 1 45 28 45 1 46 29 46 1 47 30 31 1 48 31 47 1 49 31 48 1 50 32 33 2 51 32 34 1 @MOLECULE ZINC04084617 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1418 0.4641 -0.1088 C.3 1 <0> -0.1504 2 C2 -1.4219 -1.0021 -0.4445 C.3 1 <0> -0.0578 3 H1 -2.4877 -1.1352 -0.6299 H 1 <0> 0.0812 4 C3 -1.0008 -1.8716 0.7121 C.2 1 <0> -0.1468 5 C4 -1.8824 -2.6279 1.3180 C.2 1 <0> -0.1482 6 C5 -1.4613 -3.4973 2.4746 C.3 1 <0> -0.0571 7 H2 -0.3954 -3.3642 2.6600 H 1 <0> 0.0705 8 C6 -1.7413 -4.9635 2.1389 C.3 1 <0> -0.1461 9 C7 -2.2498 -3.1007 3.7243 C.3 1 <0> -0.0880 10 C8 -1.8223 -3.9834 4.8986 C.3 1 <0> -0.1512 11 C9 -1.9697 -1.6345 4.0600 C.3 1 <0> -0.1466 12 C10 -0.6334 -1.3988 -1.6942 C.3 1 <0> -0.0670 13 H3 0.4354 -1.2733 -1.5211 H 1 <0> 0.0714 14 C11 -0.9453 -2.8648 -2.0821 C.3 1 <0> -0.1172 15 C12 -1.4973 -2.8264 -3.5318 C.3 1 <0> -0.1146 16 C13 -0.9138 -1.5227 -4.0955 C.3 1 <0> -0.0517 17 H4 0.1340 -1.6438 -4.3702 H 1 <0> 0.0872 18 C14 -1.0773 -0.5591 -2.8874 C.3 1 <0> -0.0515 19 C15 -0.3154 0.7172 -3.1387 C.3 1 <0> -0.1068 20 C16 -0.4859 1.1515 -4.6000 C.3 1 <0> -0.1074 21 C17 -1.7957 0.6063 -5.1760 C.3 1 <0> -0.0496 22 H5 -2.5983 0.8817 -4.4918 H 1 <0> 0.1035 23 C18 -1.7064 -0.9217 -5.2217 C.2 1 <0> -0.0874 24 C19 -2.3137 -1.6490 -6.1325 C.2 1 <0> -0.1327 25 C20 -3.0024 -1.0141 -7.2674 C.2 1 <0> -0.1207 26 C21 -2.8867 0.2830 -7.4644 C.2 1 <0> -0.1044 27 C22 -2.1155 1.1885 -6.5110 C.3 1 <0> -0.0188 28 C23 -0.9701 1.8125 -7.2874 C.3 1 <0> -0.0995 29 C24 -1.5630 2.5676 -8.4860 C.3 1 <0> -0.1183 30 C25 -2.3432 1.6270 -9.4009 C.3 1 <0> 0.1118 31 H6 -1.6756 0.8470 -9.7671 H 1 <0> 0.0509 32 C26 -3.4944 0.9598 -8.6799 C.3 1 <0> -0.1173 33 O1 -2.8550 2.3674 -10.5108 O.3 1 <0> -0.5700 34 C27 -3.0510 2.3625 -6.2156 C.3 1 <0> -0.1614 35 C28 -2.5588 -0.2115 -2.7282 C.3 1 <0> -0.1676 36 H7 -0.0742 0.5997 0.0643 H 1 <0> 0.0531 37 H8 -1.4580 1.0940 -0.9402 H 1 <0> 0.0658 38 H9 -1.6937 0.7431 0.7888 H 1 <0> 0.0512 39 H10 0.0277 -1.8712 1.0415 H 1 <0> 0.1036 40 H11 -2.9109 -2.6282 0.9886 H 1 <0> 0.1043 41 H12 -1.4368 -5.5924 2.9754 H 1 <0> 0.0587 42 H13 -2.8072 -5.0966 1.9534 H 1 <0> 0.0542 43 H14 -1.1796 -5.2461 1.2485 H 1 <0> 0.0539 44 H15 -3.3156 -3.2338 3.5389 H 1 <0> 0.0685 45 H16 -2.3840 -3.7008 5.7889 H 1 <0> 0.0537 46 H17 -2.0218 -5.0280 4.6594 H 1 <0> 0.0576 47 H18 -0.7564 -3.8503 5.0840 H 1 <0> 0.0534 48 H19 -2.2743 -1.0056 3.2235 H 1 <0> 0.0569 49 H20 -2.5315 -1.3519 4.9504 H 1 <0> 0.0514 50 H21 -0.9039 -1.5014 4.2455 H 1 <0> 0.0519 51 H22 -0.0352 -3.4635 -2.0441 H 1 <0> 0.0614 52 H23 -1.6945 -3.2789 -1.4074 H 1 <0> 0.0670 53 H24 -1.1419 -3.6850 -4.1017 H 1 <0> 0.0630 54 H25 -2.5867 -2.7903 -3.5278 H 1 <0> 0.0686 55 H26 -0.6948 1.5001 -2.4820 H 1 <0> 0.0674 56 H27 0.7421 0.5540 -2.9308 H 1 <0> 0.0622 57 H28 -0.4961 2.2402 -4.6523 H 1 <0> 0.0654 58 H29 0.3503 0.7722 -5.1874 H 1 <0> 0.0627 59 H30 -2.3070 -2.7256 -6.0472 H 1 <0> 0.1141 60 H31 -3.6026 -1.6112 -7.9380 H 1 <0> 0.1138 61 H32 -0.4265 2.5071 -6.6470 H 1 <0> 0.0774 62 H33 -0.2963 1.0319 -7.6406 H 1 <0> 0.0637 63 H34 -2.2317 3.3474 -8.1216 H 1 <0> 0.0778 64 H35 -0.7544 3.0283 -9.0534 H 1 <0> 0.0700 65 H36 -3.9728 0.2195 -9.3212 H 1 <0> 0.0744 66 H37 -4.2194 1.7112 -8.3672 H 1 <0> 0.0861 67 H38 -3.3636 1.8351 -11.1377 H 1 <0> 0.3785 68 H39 -2.4955 3.1508 -5.7075 H 1 <0> 0.0579 69 H40 -3.4562 2.7485 -7.1510 H 1 <0> 0.0679 70 H41 -3.8679 2.0247 -5.5778 H 1 <0> 0.0519 71 H42 -2.6538 0.7821 -2.2902 H 1 <0> 0.0567 72 H43 -3.0424 -0.2258 -3.7049 H 1 <0> 0.0738 73 H44 -3.0355 -0.9431 -2.0759 H 1 <0> 0.0599 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 44 1 21 10 45 1 22 10 46 1 23 10 47 1 24 11 48 1 25 11 49 1 26 11 50 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 51 1 32 14 52 1 33 15 16 1 34 15 53 1 35 15 54 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 35 1 41 19 20 1 42 19 55 1 43 19 56 1 44 20 21 1 45 20 57 1 46 20 58 1 47 21 22 1 48 21 27 1 49 21 23 1 50 23 24 2 51 24 25 1 52 24 59 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC01530575 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1444 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0691 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1450 4 C4 -1.4117 -0.5257 0.0127 C.2 1 <0> -0.1524 5 C5 -1.8393 -1.2793 -0.9698 C.2 1 <0> -0.1586 6 C6 -3.2531 -1.8009 -0.9591 C.3 1 <0> -0.0916 7 C7 -3.9550 -1.3985 -2.2577 C.3 1 <0> -0.1146 8 C8 -5.3904 -1.9281 -2.2468 C.3 1 <0> -0.1056 9 C9 -6.0923 -1.5257 -3.5454 C.3 1 <0> -0.1403 10 C10 -7.5061 -2.0473 -3.5347 C.2 1 <0> 0.5114 11 O1 -7.9123 -2.6787 -2.5822 O.2 1 <0> -0.5370 12 N1 -8.3191 -1.8121 -4.5836 N.am 1 <0> -0.7303 13 C11 -9.6935 -2.3191 -4.5732 C.3 1 <0> 0.1606 14 C12 -10.3849 -1.9228 -5.8522 C.ar 1 <0> -0.0792 15 C13 -11.0675 -0.7226 -5.9240 C.ar 1 <0> -0.1210 16 C14 -11.7033 -0.3545 -7.0950 C.ar 1 <0> -0.1070 17 C15 -11.6570 -1.1889 -8.2003 C.ar 1 <0> 0.0836 18 C16 -10.9696 -2.3966 -8.1282 C.ar 1 <0> 0.1025 19 C17 -10.3304 -2.7574 -6.9529 C.ar 1 <0> -0.1769 20 O2 -10.9212 -3.2189 -9.2103 O.3 1 <0> -0.3064 21 C18 -10.1976 -4.4423 -9.0637 C.3 1 <0> 0.0238 22 O3 -12.2823 -0.8284 -9.3529 O.3 1 <0> -0.4858 23 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0561 24 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0545 25 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0554 26 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0710 27 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0555 28 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0547 29 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0561 30 H8 -2.0724 -0.2782 0.8304 H 1 <0> 0.1074 31 H9 -1.1786 -1.5268 -1.7875 H 1 <0> 0.1068 32 H10 -3.2388 -2.8876 -0.8755 H 1 <0> 0.0716 33 H11 -3.7899 -1.3782 -0.1099 H 1 <0> 0.0663 34 H12 -3.9693 -0.3118 -2.3413 H 1 <0> 0.0634 35 H13 -3.4182 -1.8212 -3.1069 H 1 <0> 0.0633 36 H14 -5.3761 -3.0148 -2.1632 H 1 <0> 0.0704 37 H15 -5.9272 -1.5054 -1.3976 H 1 <0> 0.0704 38 H16 -6.1066 -0.4390 -3.6290 H 1 <0> 0.0942 39 H17 -5.5555 -1.9484 -4.3946 H 1 <0> 0.0936 40 H18 -7.9943 -1.3070 -5.3453 H 1 <0> 0.4023 41 H19 -9.6793 -3.4058 -4.4896 H 1 <0> 0.0770 42 H20 -10.2304 -1.8964 -3.7239 H 1 <0> 0.0803 43 H21 -11.1044 -0.0714 -5.0632 H 1 <0> 0.1321 44 H22 -12.2365 0.5832 -7.1482 H 1 <0> 0.1400 45 H23 -9.7930 -3.6924 -6.8955 H 1 <0> 0.1348 46 H24 -10.6439 -5.0350 -8.2652 H 1 <0> 0.0573 47 H25 -10.2377 -5.0024 -9.9979 H 1 <0> 0.1037 48 H26 -9.1590 -4.2227 -8.8161 H 1 <0> 0.0561 49 H27 -11.7264 -0.3208 -9.9598 H 1 <0> 0.3893 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 5 2 12 4 30 1 13 5 6 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 8 1 19 7 34 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 1 25 9 38 1 26 9 39 1 27 10 11 2 28 10 12 am 29 12 13 1 30 12 40 1 31 13 14 1 32 13 41 1 33 13 42 1 34 14 19 ar 35 14 15 ar 36 15 16 ar 37 15 43 1 38 16 17 ar 39 16 44 1 40 17 18 ar 41 17 22 1 42 18 19 ar 43 18 20 1 44 19 45 1 45 20 21 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 @MOLECULE ZINC03646101 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5397 0.0105 C.3 1 <0> -0.0967 2 C2 1.4808 1.9274 -0.0017 C.3 1 <0> -0.1866 3 C3 2.0967 0.8800 -0.9232 C.2 1 <0> 0.3759 4 O1 2.9741 1.0395 -1.7375 O.2 1 <0> -0.4505 5 C4 1.3638 -0.4079 -0.5908 C.3 1 <0> -0.1457 6 H1 1.9329 -0.9826 0.1399 H 1 <0> 0.1010 7 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0576 8 H2 -0.0929 -0.3862 1.0184 H 1 <0> 0.0822 9 C6 -1.1330 -0.5414 -0.8719 C.3 1 <0> -0.1802 10 C7 -2.4579 -0.2029 -0.2386 C.2 1 <0> 0.4890 11 O2 -2.4912 0.4113 0.8141 O.co2 1 <0> -0.6953 12 O3 -3.4966 -0.5432 -0.7789 O.co2 1 <0> -0.7080 13 C8 1.1578 -1.2354 -1.8611 C.3 1 <0> -0.0823 14 C9 2.4939 -1.7028 -2.3784 C.2 1 <0> -0.1390 15 C10 2.7068 -2.9790 -2.5834 C.2 1 <0> -0.1793 16 C11 4.0429 -3.4464 -3.1007 C.3 1 <0> -0.0867 17 C12 4.6168 -4.5003 -2.1517 C.3 1 <0> 0.0790 18 O4 5.8837 -4.9435 -2.6422 O.3 1 <0> -0.5782 19 H3 -0.5032 1.9113 0.9135 H 1 <0> 0.0889 20 H4 -0.5204 1.9209 -0.8790 H 1 <0> 0.0640 21 H5 1.6170 2.9286 -0.4105 H 1 <0> 0.0815 22 H6 1.9054 1.8574 0.9997 H 1 <0> 0.1007 23 H7 -1.0764 -0.0870 -1.8610 H 1 <0> 0.0586 24 H8 -1.0400 -1.6236 -0.9633 H 1 <0> 0.0618 25 H9 0.5334 -2.0996 -1.6345 H 1 <0> 0.0808 26 H10 0.6691 -0.6227 -2.6186 H 1 <0> 0.0776 27 H11 3.2758 -0.9856 -2.5800 H 1 <0> 0.1197 28 H12 1.9249 -3.6962 -2.3818 H 1 <0> 0.1094 29 H13 3.9168 -3.8806 -4.0925 H 1 <0> 0.0741 30 H14 4.7264 -2.5993 -3.1591 H 1 <0> 0.0711 31 H15 4.7429 -4.0661 -1.1599 H 1 <0> 0.0466 32 H16 3.9333 -5.3474 -2.0933 H 1 <0> 0.0463 33 H17 6.3070 -5.6141 -2.0888 H 1 <0> 0.3779 @BOND 1 1 7 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 8 1 14 7 9 1 15 9 10 1 16 9 23 1 17 9 24 1 18 10 11 2 19 10 12 1 20 13 14 1 21 13 25 1 22 13 26 1 23 14 15 2 24 14 27 1 25 15 16 1 26 15 28 1 27 16 17 1 28 16 29 1 29 16 30 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 @MOLECULE ZINC04538008 49 52 0 0 0 SMALL USER_CHARGES (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 5.6920 -2.2667 -2.3246 C.3 1 <0> -0.1507 2 C2 4.8442 -2.1205 -3.5898 C.3 1 <0> -0.0579 3 C3 4.6743 -0.6517 -3.9277 C.3 1 <0> -0.0919 4 C4 4.1011 0.0369 -2.6790 C.3 1 <0> -0.1249 5 C5 2.7837 -0.5952 -2.2400 C.3 1 <0> -0.0662 6 H1 2.0288 -0.4091 -3.0040 H 1 <0> 0.0712 7 C6 2.9299 -2.1108 -2.0402 C.3 1 <0> -0.0777 8 H2 3.6397 -2.3139 -1.2384 H 1 <0> 0.0883 9 C7 3.4250 -2.7009 -3.3474 C.3 1 <0> -0.0794 10 H3 2.7625 -2.4457 -4.1745 H 1 <0> 0.0801 11 C8 3.7046 -4.2080 -3.3330 C.3 1 <0> -0.1148 12 C9 4.7144 -4.3855 -4.4996 C.3 1 <0> -0.1573 13 C10 5.4042 -3.0122 -4.6932 C.3 1 <0> 0.1100 14 H4 6.4841 -3.1135 -4.5852 H 1 <0> 0.0564 15 O1 5.0842 -2.4718 -5.9768 O.3 1 <0> -0.5607 16 C11 1.5589 -2.7051 -1.7049 C.3 1 <0> -0.1143 17 C12 1.0671 -2.1469 -0.3681 C.3 1 <0> -0.0973 18 C13 1.0931 -0.6303 -0.4233 C.2 1 <0> -0.0159 19 C14 0.0124 0.0253 -0.0015 C.2 1 <0> -0.2438 20 C15 -0.0015 1.4922 0.0026 C.2 1 <0> 0.3866 21 O2 -1.0394 2.1207 0.0098 O.2 1 <0> -0.4581 22 C16 1.3487 2.1821 -0.0091 C.3 1 <0> -0.1591 23 C17 2.1719 1.5427 -1.1421 C.3 1 <0> -0.1050 24 C18 2.3307 0.0486 -0.9238 C.3 1 <0> -0.0295 25 C19 3.4383 -0.1635 0.1102 C.3 1 <0> -0.1497 26 H5 5.2405 -1.6914 -1.5163 H 1 <0> 0.0732 27 H6 5.7408 -3.3175 -2.0393 H 1 <0> 0.0573 28 H7 6.6985 -1.8952 -2.5168 H 1 <0> 0.0550 29 H8 3.9834 -0.5404 -4.7634 H 1 <0> 0.0700 30 H9 5.6394 -0.2142 -4.1832 H 1 <0> 0.0620 31 H10 3.9334 1.0910 -2.8999 H 1 <0> 0.0642 32 H11 4.8229 -0.0452 -1.8663 H 1 <0> 0.0726 33 H12 2.7914 -4.7716 -3.5243 H 1 <0> 0.0659 34 H13 4.1519 -4.5110 -2.3863 H 1 <0> 0.0689 35 H14 4.1876 -4.6712 -5.4101 H 1 <0> 0.0723 36 H15 5.4546 -5.1429 -4.2417 H 1 <0> 0.0670 37 H16 5.4149 -2.9971 -6.7182 H 1 <0> 0.3758 38 H17 0.8435 -2.4301 -2.4800 H 1 <0> 0.0639 39 H18 1.6366 -3.7908 -1.6487 H 1 <0> 0.0718 40 H19 1.7325 -2.4954 0.4217 H 1 <0> 0.0827 41 H20 0.0510 -2.4881 -0.1699 H 1 <0> 0.0780 42 H21 -0.8536 -0.5236 0.3379 H 1 <0> 0.1334 43 H22 1.2217 3.1604 -0.1728 H 1 <0> 0.0822 44 H23 1.8463 2.0388 0.9501 H 1 <0> 0.0993 45 H24 3.1581 2.0068 -1.1568 H 1 <0> 0.0832 46 H25 1.6850 1.7120 -2.1024 H 1 <0> 0.0715 47 H26 3.6193 -1.2312 0.2350 H 1 <0> 0.0638 48 H27 4.3522 0.3224 -0.2314 H 1 <0> 0.0694 49 H28 3.1325 0.2670 1.0638 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC05160191 27 26 0 0 0 SMALL USER_CHARGES N-(5-aminopentyl)acetamide @ATOM 1 C1 -8.8946 0.6323 -4.2365 C.3 1 <0> -0.1733 2 C2 -7.5043 1.2123 -4.2800 C.2 1 <0> 0.5108 3 O1 -7.1968 1.9845 -5.1632 O.2 1 <0> -0.5419 4 N1 -6.6027 0.8729 -3.3375 N.am 1 <0> -0.7376 5 C3 -5.2512 1.4367 -3.3798 C.3 1 <0> 0.1145 6 C4 -4.4348 0.8930 -2.2056 C.3 1 <0> -0.1325 7 C5 -3.0234 1.4818 -2.2498 C.3 1 <0> -0.1170 8 C6 -2.2069 0.9381 -1.0756 C.3 1 <0> -0.1523 9 C7 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0058 10 H1 -8.9833 -0.0347 -3.3790 H 1 <0> 0.0763 11 H2 -9.6221 1.4390 -4.1462 H 1 <0> 0.0985 12 H3 -9.0839 0.0733 -5.1529 H 1 <0> 0.0985 13 H4 -6.8487 0.2553 -2.6311 H 1 <0> 0.4020 14 H5 -5.3084 2.5230 -3.3104 H 1 <0> 0.0689 15 H6 -4.7702 1.1573 -4.3171 H 1 <0> 0.0689 16 H7 -4.3777 -0.1933 -2.2750 H 1 <0> 0.0743 17 H8 -4.9159 1.1724 -1.2683 H 1 <0> 0.0743 18 H9 -3.0805 2.5681 -2.1804 H 1 <0> 0.0792 19 H10 -2.5423 1.2024 -3.1871 H 1 <0> 0.0793 20 H11 -2.1498 -0.1482 -1.1450 H 1 <0> 0.0887 21 H12 -2.6880 1.2175 -0.1383 H 1 <0> 0.0883 22 H13 -0.8526 2.6132 -1.0504 H 1 <0> 0.1326 23 H14 -0.3144 1.2475 -2.0571 H 1 <0> 0.1354 24 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.4372 25 H16 0.9253 1.3792 0.0006 H 1 <0> 0.4410 26 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6476 27 H17 -0.4761 1.3157 0.8986 H 1 <0> 0.4396 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 13 1 9 5 6 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 16 1 14 6 17 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 9 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 26 1 24 24 26 1 25 25 26 1 26 26 27 1 @MOLECULE ZINC19419005 47 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4143 -1.5878 -1.0637 C.3 1 <0> 0.0359 2 C2 -1.5893 -3.0891 -0.8266 C.3 1 <0> 0.0748 3 O1 -0.5905 -3.5466 0.0872 O.3 1 <0> -0.3537 4 C3 -0.6651 -4.9437 0.3783 C.3 1 <0> 0.0592 5 C4 0.4454 -5.3199 1.3612 C.3 1 <0> 0.0692 6 O2 0.2203 -4.6612 2.6091 O.3 1 <0> -0.3798 7 C5 1.2065 -4.9465 3.6032 C.3 1 <0> 0.0397 8 C6 0.8665 -4.1922 4.8902 C.3 1 <0> -0.0183 9 N1 -0.3969 -4.7035 5.4382 N.4 1 <0> -0.3305 10 C7 -0.2233 -6.1047 5.8437 C.3 1 <0> -0.0823 11 C8 0.8894 -6.2007 6.8555 C.2 1 <0> 0.4995 12 O3 1.4086 -5.1861 7.2888 O.co2 1 <0> -0.6703 13 O4 1.2705 -7.2928 7.2409 O.co2 1 <0> -0.6665 14 C9 -0.7850 -3.9004 6.6054 C.3 1 <0> -0.0963 15 C10 -2.1384 -4.3472 7.0950 C.2 1 <0> 0.4969 16 O5 -2.7770 -5.1673 6.4578 O.co2 1 <0> -0.6889 17 O6 -2.5947 -3.8886 8.1285 O.co2 1 <0> -0.6695 18 N2 -0.1756 -1.3521 -1.8174 N.3 1 <0> -0.4906 19 C11 -0.1730 -0.0125 -2.4202 C.3 1 <0> -0.0173 20 C12 0.8809 0.0525 -3.4954 C.2 1 <0> 0.4990 21 O7 1.4960 -0.9528 -3.8076 O.co2 1 <0> -0.6914 22 O8 1.1185 1.1103 -4.0531 O.co2 1 <0> -0.7322 23 C13 1.0046 -1.5481 -0.9650 C.3 1 <0> -0.0036 24 C14 0.9578 -0.5793 0.1883 C.2 1 <0> 0.4766 25 O9 0.0752 0.2599 0.2441 O.co2 1 <0> -0.7025 26 O10 1.8026 -0.6348 1.0657 O.co2 1 <0> -0.7210 27 H1 -2.2634 -1.2083 -1.6323 H 1 <0> 0.0579 28 H2 -1.3598 -1.0724 -0.1047 H 1 <0> 0.0768 29 H3 -2.5781 -3.2782 -0.4088 H 1 <0> 0.0331 30 H4 -1.4869 -3.6207 -1.7727 H 1 <0> 0.0444 31 H5 -1.6348 -5.1712 0.8212 H 1 <0> 0.0473 32 H6 -0.5436 -5.5137 -0.5428 H 1 <0> 0.0569 33 H7 0.4446 -6.3991 1.5146 H 1 <0> 0.0566 34 H8 1.4091 -5.0113 0.9560 H 1 <0> 0.0646 35 H9 1.2215 -6.0179 3.8031 H 1 <0> 0.0611 36 H10 2.1860 -4.6301 3.2445 H 1 <0> 0.0835 37 H11 1.6641 -4.3385 5.6185 H 1 <0> 0.1677 38 H12 0.7642 -3.1292 4.6720 H 1 <0> 0.1210 39 H13 -1.1492 -6.4724 6.2860 H 1 <0> 0.1418 40 H14 0.0267 -6.7074 4.9706 H 1 <0> 0.1055 41 H15 -0.0495 -4.0334 7.3987 H 1 <0> 0.1638 42 H16 -0.8296 -2.8483 6.3239 H 1 <0> 0.1071 43 H17 -1.1506 0.1914 -2.8570 H 1 <0> 0.0411 44 H18 0.0443 0.7308 -1.6530 H 1 <0> 0.0733 45 H19 1.0109 -2.5687 -0.5822 H 1 <0> 0.0790 46 H20 1.9079 -1.3738 -1.5496 H 1 <0> 0.0699 47 H21 -1.1174 -4.6439 4.7343 H 1 <0> 0.4115 @BOND 1 1 2 1 2 1 18 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 4 5 1 10 4 31 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 7 8 1 17 7 35 1 18 7 36 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 10 1 23 9 14 1 24 9 47 1 25 10 11 1 26 10 39 1 27 10 40 1 28 11 12 2 29 11 13 1 30 14 15 1 31 14 41 1 32 14 42 1 33 15 16 2 34 15 17 1 35 18 19 1 36 18 23 1 37 19 20 1 38 19 43 1 39 19 44 1 40 20 21 2 41 20 22 1 42 23 24 1 43 23 45 1 44 23 46 1 45 24 25 2 46 24 26 1 @MOLECULE ZINC01530554 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0045 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0439 3 O1 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5829 4 N1 1.3595 2.0342 0.0000 N.4 1 <0> -0.5060 5 C3 1.3396 3.5031 0.0081 C.3 1 <0> -0.0045 6 C4 2.7749 4.0327 -0.0028 C.3 1 <0> 0.0439 7 O2 3.4072 3.6699 -1.2319 O.3 1 <0> -0.5829 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1445 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1384 10 H3 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0966 11 H4 0.5883 -0.3548 -0.8473 H 1 <0> 0.0731 12 H5 0.6355 -1.4430 1.2786 H 1 <0> 0.4107 13 H6 1.8475 1.7000 0.8174 H 1 <0> 0.4332 14 H7 0.8124 3.8642 -0.8750 H 1 <0> 0.1384 15 H8 0.8294 3.8546 0.9049 H 1 <0> 0.1445 16 H9 2.7624 5.1184 0.0927 H 1 <0> 0.0966 17 H10 3.3278 3.6009 0.8315 H 1 <0> 0.0731 18 H11 4.3221 3.9737 -1.3082 H 1 <0> 0.4107 19 H12 1.8318 1.7088 -0.8301 H 1 <0> 0.4332 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 12 1 9 4 5 1 10 4 13 1 11 4 19 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 7 1 16 6 16 1 17 6 17 1 18 7 18 1 @MOLECULE ZINC33978998 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5397 0.0105 C.3 1 <0> -0.0972 2 C2 1.4808 1.9274 -0.0017 C.3 1 <0> -0.1859 3 C3 2.0967 0.8800 -0.9232 C.2 1 <0> 0.3771 4 O1 2.9741 1.0395 -1.7375 O.2 1 <0> -0.4506 5 C4 1.3638 -0.4079 -0.5908 C.3 1 <0> -0.1485 6 H1 1.2164 -0.9971 -1.4959 H 1 <0> 0.0926 7 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0572 8 H2 -0.0929 -0.3862 1.0184 H 1 <0> 0.0838 9 C6 -1.1330 -0.5414 -0.8719 C.3 1 <0> -0.1800 10 C7 -2.4579 -0.2029 -0.2386 C.2 1 <0> 0.4909 11 O2 -2.4912 0.4113 0.8141 O.co2 1 <0> -0.6944 12 O3 -3.4966 -0.5432 -0.7789 O.co2 1 <0> -0.7077 13 C8 2.1631 -1.2151 0.4341 C.3 1 <0> -0.0741 14 C9 3.4523 -1.6834 -0.1901 C.2 1 <0> -0.1395 15 C10 4.5969 -1.4014 0.3811 C.2 1 <0> -0.1694 16 C11 5.8861 -1.8698 -0.2431 C.3 1 <0> -0.0862 17 C12 6.8118 -0.6713 -0.4617 C.3 1 <0> 0.0782 18 O4 8.0343 -1.1154 -1.0536 O.3 1 <0> -0.5782 19 H3 -0.5032 1.9113 0.9135 H 1 <0> 0.0891 20 H4 -0.5204 1.9209 -0.8790 H 1 <0> 0.0639 21 H5 1.6170 2.9286 -0.4105 H 1 <0> 0.0805 22 H6 1.9054 1.8574 0.9997 H 1 <0> 0.0994 23 H7 -1.0764 -0.0870 -1.8610 H 1 <0> 0.0563 24 H8 -1.0400 -1.6236 -0.9633 H 1 <0> 0.0583 25 H9 2.3843 -0.5880 1.2978 H 1 <0> 0.0714 26 H10 1.5787 -2.0785 0.7522 H 1 <0> 0.0877 27 H11 3.4325 -2.2515 -1.1084 H 1 <0> 0.1105 28 H12 4.6167 -0.8333 1.2994 H 1 <0> 0.1089 29 H13 6.3708 -2.5872 0.4190 H 1 <0> 0.0746 30 H14 5.6745 -2.3448 -1.2010 H 1 <0> 0.0718 31 H15 6.3272 0.0462 -1.1238 H 1 <0> 0.0504 32 H16 7.0235 -0.1963 0.4963 H 1 <0> 0.0446 33 H17 8.6705 -0.4067 -1.2210 H 1 <0> 0.3786 @BOND 1 1 7 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 8 1 14 7 9 1 15 9 10 1 16 9 23 1 17 9 24 1 18 10 11 2 19 10 12 1 20 13 14 1 21 13 25 1 22 13 26 1 23 14 15 2 24 14 27 1 25 15 16 1 26 15 28 1 27 16 17 1 28 16 29 1 29 16 30 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 @MOLECULE ZINC01577199 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1518 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1251 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1201 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.0938 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1840 7 C7 -4.2410 -4.6445 0.0176 C.2 1 <0> 0.4871 8 O1 -5.1783 -3.8649 0.0307 O.co2 1 <0> -0.7000 9 O2 -4.4475 -5.8461 0.0131 O.co2 1 <0> -0.7100 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0488 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0523 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0523 13 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0582 14 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0582 15 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0595 16 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0595 17 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0538 18 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0538 19 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0572 20 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0572 21 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0541 22 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0541 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 2 21 7 9 1 @MOLECULE ZINC01530487 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1596 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1107 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.7407 4 P1 0.8773 -2.0258 -1.5102 P.3 1 <0> 2.3093 5 O2 1.5558 -2.6897 -0.3748 O.2 1 <0> -0.9857 6 O3 -0.5563 -2.7158 -1.7567 O.3 1 <0> -0.7199 7 C3 -1.4547 -2.2974 -2.7862 C.3 1 <0> 0.0859 8 C4 -2.7179 -3.1595 -2.7420 C.3 1 <0> -0.1586 9 O4 1.7794 -2.1743 -2.8355 O.3 1 <0> -0.6320 10 C5 2.1016 -3.4580 -3.1438 C.ar 1 <0> 0.1435 11 C6 3.2580 -4.0267 -2.6300 C.ar 1 <0> -0.1103 12 C7 3.5831 -5.3320 -2.9445 C.ar 1 <0> -0.0298 13 C8 2.7571 -6.0716 -3.7706 C.ar 1 <0> -0.0496 14 C9 1.6043 -5.5069 -4.2844 C.ar 1 <0> -0.0315 15 C10 1.2718 -4.2039 -3.9683 C.ar 1 <0> -0.1460 16 N1 3.1078 -7.4698 -4.1060 N.pl3 1 <0> 0.0322 17 O5 4.1158 -7.9644 -3.6576 O.2 1 <0> -0.1474 18 O6 2.3863 -8.1174 -4.8283 O.3 1 <0> -0.1514 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0715 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0664 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0834 22 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0792 23 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0629 24 H6 -1.7225 -1.2522 -2.6321 H 1 <0> 0.0697 25 H7 -0.9721 -2.4095 -3.7571 H 1 <0> 0.0640 26 H8 -3.2005 -3.0475 -1.7711 H 1 <0> 0.0729 27 H9 -3.4032 -2.8404 -3.5273 H 1 <0> 0.0819 28 H10 -2.4500 -4.2048 -2.8962 H 1 <0> 0.0724 29 H11 3.9036 -3.4493 -1.9849 H 1 <0> 0.1665 30 H12 4.4834 -5.7751 -2.5449 H 1 <0> 0.1694 31 H13 0.9610 -6.0865 -4.9298 H 1 <0> 0.1672 32 H14 0.3690 -3.7647 -4.3663 H 1 <0> 0.1537 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 9 1 12 6 7 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 26 1 17 8 27 1 18 8 28 1 19 9 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 29 1 24 12 13 ar 25 12 30 1 26 13 14 ar 27 13 16 1 28 14 15 ar 29 14 31 1 30 15 32 1 31 16 17 2 32 16 18 1 @MOLECULE ZINC01530397 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3849 0.0097 C.ar 1 <0> -0.2234 2 C2 1.1707 2.0901 0.0021 C.ar 1 <0> 0.0127 3 C3 2.3774 1.4150 -0.0135 C.ar 1 <0> -0.7102 4 C4 2.3998 0.0323 -0.0211 C.ar 1 <0> 0.0127 5 C5 1.2161 -0.6790 -0.0137 C.ar 1 <0> -0.2234 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2314 7 N1 -1.1970 -0.7204 0.0101 N.pl3 1 <0> -0.8813 8 S1 3.8900 2.3186 -0.0243 S.o2 1 <0> 2.7021 9 O1 4.8638 1.5039 -0.7342 O.2 1 <0> -1.0692 10 O2 3.6274 3.5737 -0.7113 O.2 1 <0> -1.0692 11 O3 4.2667 2.5283 1.3651 O.3 1 <0> -1.0687 12 H1 -0.9589 1.9127 0.0260 H 1 <0> 0.1174 13 H2 1.1567 3.1700 0.0080 H 1 <0> 0.1310 14 H3 3.3440 -0.4918 -0.0333 H 1 <0> 0.1310 15 H4 1.2342 -1.7588 -0.0200 H 1 <0> 0.1174 16 H5 -2.0441 -0.2480 0.0210 H 1 <0> 0.3948 17 H6 -1.1825 -1.6903 0.0047 H 1 <0> 0.3948 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 16 1 14 7 17 1 15 8 9 2 16 8 10 2 17 8 11 1 @MOLECULE ZINC01530395 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0124 1.4207 0.0877 C.ar 1 <0> -0.0482 2 C2 1.1895 2.0645 -0.2486 C.ar 1 <0> -0.2124 3 C3 2.3695 1.3500 -0.3422 C.ar 1 <0> 0.0137 4 C4 2.3765 -0.0097 -0.0996 C.ar 1 <0> -0.7400 5 C5 1.1964 -0.6593 0.2388 C.ar 1 <0> 0.2980 6 C6 0.0124 0.0616 0.3315 C.ar 1 <0> -0.2285 7 N1 1.1999 -2.0342 0.4848 N.pl3 1 <0> -0.8679 8 S1 3.8808 -0.9193 -0.2197 S.o2 1 <0> 2.7007 9 O1 4.4157 -1.0311 1.1284 O.2 1 <0> -1.0668 10 O2 3.5450 -2.2189 -0.7805 O.2 1 <0> -1.0663 11 O3 4.7636 -0.1622 -1.0935 O.3 1 <0> -1.0654 12 H1 -0.9068 1.9824 0.1640 H 1 <0> 0.1155 13 H2 1.1867 3.1276 -0.4388 H 1 <0> 0.1157 14 H3 3.2867 1.8557 -0.6057 H 1 <0> 0.1304 15 H4 -0.9070 -0.4405 0.5943 H 1 <0> 0.1161 16 H5 2.0411 -2.5120 0.5558 H 1 <0> 0.4122 17 H6 0.3612 -2.5112 0.5846 H 1 <0> 0.3931 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 16 1 14 7 17 1 15 8 9 2 16 8 10 2 17 8 11 1 @MOLECULE ZINC00077999 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0287 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3208 3 C2 0.6249 -0.6175 1.0400 C.ar 1 <0> 0.1080 4 C3 1.2016 0.1446 2.0502 C.ar 1 <0> -0.2059 5 C4 1.8344 -0.4723 3.1050 C.ar 1 <0> -0.0775 6 C5 1.8971 -1.8704 3.1600 C.ar 1 <0> -0.0702 7 C6 1.3146 -2.6331 2.1400 C.ar 1 <0> -0.0812 8 C7 0.6793 -2.0060 1.0926 C.ar 1 <0> -0.1472 9 C8 2.5715 -2.5342 4.2830 C.2 1 <0> -0.1129 10 C9 2.6306 -3.8852 4.3338 C.2 1 <0> -0.1693 11 C10 3.2798 -4.5242 5.4147 C.2 1 <0> 0.5000 12 O2 3.7890 -3.8548 6.3057 O.co2 1 <0> -0.6964 13 O3 3.3333 -5.7474 5.4607 O.co2 1 <0> -0.6999 14 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0535 15 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0958 16 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0535 17 H4 1.1530 1.2227 2.0066 H 1 <0> 0.1247 18 H5 2.2822 0.1205 3.8889 H 1 <0> 0.1270 19 H6 1.3601 -3.7115 2.1776 H 1 <0> 0.1346 20 H7 0.2257 -2.5933 0.3079 H 1 <0> 0.1280 21 H8 3.0203 -1.9441 5.0684 H 1 <0> 0.1275 22 H9 2.1818 -4.4753 3.5484 H 1 <0> 0.0999 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 19 1 16 8 20 1 17 9 10 2 18 9 21 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 13 1 @MOLECULE ZINC03869938 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0857 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1135 3 H1 0.6043 -0.3644 0.8360 H 1 <0> 0.1032 4 C3 -1.4274 -0.5354 0.1366 C.3 1 <0> 0.0852 5 H2 -2.0363 -0.1526 -0.6825 H 1 <0> 0.0928 6 C4 -1.4069 -2.0665 0.0862 C.3 1 <0> 0.0832 7 H3 -2.4246 -2.4482 0.1689 H 1 <0> 0.0897 8 C5 -0.7985 -2.5106 -1.2502 C.3 1 <0> 0.0318 9 H4 -1.4699 -2.2438 -2.0663 H 1 <0> 0.1105 10 C6 0.5265 -1.8019 -1.4274 C.2 1 <0> 0.4604 11 O1 1.5218 -2.4132 -1.7365 O.2 1 <0> -0.4328 12 O2 0.5656 -0.4678 -1.2300 O.3 1 <0> -0.3500 13 O3 -0.5918 -3.9245 -1.2391 O.3 1 <0> -0.5384 14 O4 -0.6175 -2.5705 1.1654 O.3 1 <0> -0.5449 15 O5 -1.9802 -0.1063 1.3826 O.3 1 <0> -0.5373 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5650 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0587 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0835 19 H7 -0.2085 -4.2723 -2.0559 H 1 <0> 0.3993 20 H8 -0.5611 -3.5354 1.1944 H 1 <0> 0.3941 21 H9 -2.8864 -0.4073 1.5353 H 1 <0> 0.3905 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3863 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC03869937 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0859 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1162 3 H1 0.5882 -0.3554 -0.8472 H 1 <0> 0.0984 4 C3 -1.4298 -0.5341 -0.1110 C.3 1 <0> 0.0835 5 H2 -1.8694 -0.1970 -1.0497 H 1 <0> 0.0888 6 C4 -1.4085 -2.0656 -0.0774 C.3 1 <0> 0.0769 7 H3 -0.8203 -2.4410 -0.9147 H 1 <0> 0.0878 8 C5 -0.7747 -2.5239 1.2423 C.3 1 <0> 0.0411 9 H4 -0.6167 -3.6022 1.2190 H 1 <0> 0.0967 10 C6 0.5535 -1.8171 1.4017 C.2 1 <0> 0.4587 11 O1 1.5545 -2.4316 1.6852 O.2 1 <0> -0.4371 12 O2 0.5889 -0.4809 1.2180 O.3 1 <0> -0.3405 13 O3 -1.6348 -2.1866 2.3325 O.3 1 <0> -0.5134 14 O4 -2.7443 -2.5650 -0.1686 O.3 1 <0> -0.5432 15 O5 -2.2075 -0.0435 0.9829 O.3 1 <0> -0.5327 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5677 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0728 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0735 19 H7 -1.2934 -2.4488 3.1984 H 1 <0> 0.3855 20 H8 -2.8053 -3.5300 -0.1531 H 1 <0> 0.3901 21 H9 -3.1278 -0.3402 0.9755 H 1 <0> 0.3912 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3875 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC01530357 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1264 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0892 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.0885 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.0920 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0403 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0910 7 O1 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5379 8 O2 0.7376 -1.9263 -1.2646 O.3 1 <0> -0.5649 9 O3 2.8447 -0.4413 -0.1099 O.3 1 <0> -0.5346 10 O4 3.4735 2.0566 -1.2694 O.3 1 <0> -0.5545 11 O5 1.3973 3.4842 0.0074 O.3 1 <0> -0.5685 12 O6 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5623 13 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0810 14 H2 1.9439 1.6943 0.8826 H 1 <0> 0.0914 15 H3 1.6057 1.9230 -2.1423 H 1 <0> 0.0813 16 H4 2.6638 -0.3194 -2.1644 H 1 <0> 0.0636 17 H5 0.1910 -0.1364 -2.1398 H 1 <0> 0.0824 18 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0717 19 H7 0.7451 -1.4412 1.2202 H 1 <0> 0.3854 20 H8 -0.1404 -2.3316 -1.2584 H 1 <0> 0.3865 21 H9 2.8966 -1.4050 -0.0495 H 1 <0> 0.3793 22 H10 3.9880 1.7824 -2.0409 H 1 <0> 0.3836 23 H11 2.2753 3.8895 0.0012 H 1 <0> 0.3925 24 H12 -0.7617 2.9629 -1.2077 H 1 <0> 0.3967 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 11 1 7 2 14 1 8 3 4 1 9 3 10 1 10 3 15 1 11 4 5 1 12 4 9 1 13 4 16 1 14 5 6 1 15 5 8 1 16 5 17 1 17 6 7 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE ZINC01530354 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1532 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1230 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1231 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> 0.0731 5 O1 -2.7532 -2.5581 0.0146 O.3 1 <0> -0.5770 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0566 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0554 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0554 9 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0632 10 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0632 11 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0692 12 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0692 13 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0451 14 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0451 15 H10 -2.8165 -3.5230 0.0100 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE ZINC01530348 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0936 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0936 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1811 4 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4899 5 O1 -0.3489 -2.6357 -0.0088 O.co2 1 <0> -0.7022 6 O2 -2.4603 -2.6644 0.0112 O.co2 1 <0> -0.7197 7 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1811 8 C6 1.3963 3.5622 0.0079 C.2 1 <0> 0.4899 9 O3 0.3323 4.1574 0.0212 O.co2 1 <0> -0.7022 10 O4 2.4437 4.1861 0.0012 O.co2 1 <0> -0.7197 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0502 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0502 13 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0502 14 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0502 15 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0532 16 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0532 17 H7 1.9439 1.6943 0.8826 H 1 <0> 0.0532 18 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.0532 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 6 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC01530303 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4380 -0.3781 1.2647 C.3 1 <0> -0.1539 2 C2 -0.0633 0.1562 -0.0785 C.3 1 <0> -0.0892 3 C3 -1.5209 -0.2623 -0.2819 C.3 1 <0> -0.1340 4 C4 0.0351 1.6830 -0.0888 C.3 1 <0> 0.0809 5 O1 -0.7661 2.2192 0.9660 O.3 1 <0> -0.5634 6 C5 0.7945 -0.4178 -1.2079 C.3 1 <0> 0.1016 7 H1 0.8062 -1.5055 -1.1384 H 1 <0> 0.1300 8 C6 2.2014 0.1085 -1.0873 C.2 1 <0> 0.4862 9 O2 2.6355 0.8754 -1.9205 O.2 1 <0> -0.5302 10 N1 2.9774 -0.2731 -0.0535 N.am 1 <0> -0.7272 11 C7 4.3095 0.3120 0.1176 C.3 1 <0> 0.1181 12 C8 4.9749 -0.2886 1.3575 C.3 1 <0> -0.1344 13 C9 6.3662 0.3225 1.5362 C.3 1 <0> 0.0791 14 O3 6.9876 -0.2384 2.6943 O.3 1 <0> -0.5746 15 O4 0.2461 -0.0270 -2.4683 O.3 1 <0> -0.5304 16 H2 0.4755 -1.4669 1.2314 H 1 <0> 0.0618 17 H3 1.4357 0.0140 1.4622 H 1 <0> 0.0629 18 H4 -0.2401 -0.0619 2.0574 H 1 <0> 0.0765 19 H5 -2.1414 0.1963 0.4880 H 1 <0> 0.0692 20 H6 -1.8593 0.0660 -1.2646 H 1 <0> 0.0637 21 H7 -1.6002 -1.3472 -0.2140 H 1 <0> 0.0585 22 H8 1.0735 1.9812 0.0561 H 1 <0> 0.0455 23 H9 -0.3220 2.0637 -1.0457 H 1 <0> 0.0483 24 H10 -0.7512 3.1846 1.0195 H 1 <0> 0.3824 25 H11 2.6538 -0.9352 0.5773 H 1 <0> 0.4052 26 H12 4.9169 0.0959 -0.7614 H 1 <0> 0.0727 27 H13 4.2193 1.3913 0.2404 H 1 <0> 0.0705 28 H14 4.3676 -0.0725 2.2365 H 1 <0> 0.0782 29 H15 5.0651 -1.3679 1.2347 H 1 <0> 0.0787 30 H16 6.9735 0.1063 0.6573 H 1 <0> 0.0505 31 H17 6.2759 1.4018 1.6590 H 1 <0> 0.0499 32 H18 7.8749 0.1040 2.8693 H 1 <0> 0.3849 33 H19 0.2049 0.9302 -2.5995 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 24 1 15 6 7 1 16 6 8 1 17 6 15 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 14 1 29 13 30 1 30 13 31 1 31 14 32 1 32 15 33 1 @MOLECULE ZINC06616015 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6615 -0.2683 -1.3266 C.3 1 <0> -0.1713 2 C2 -0.0063 0.0564 0.0111 C.3 1 <0> -0.1076 3 H1 0.5109 -0.4707 0.8128 H 1 <0> 0.0689 4 C3 -1.4635 -0.3843 -0.0289 C.3 1 <0> -0.0771 5 H2 -2.0189 0.0412 0.8061 H 1 <0> 0.0777 6 C4 -1.5574 -1.9328 0.0031 C.3 1 <0> -0.1213 7 C5 -2.0154 -2.3746 -1.4158 C.3 1 <0> -0.1165 8 C6 -1.6723 -1.1408 -2.2698 C.3 1 <0> -0.1171 9 H3 -0.5702 -1.0938 -2.3640 H 1 <0> 0.1092 10 C7 -2.1549 0.0016 -1.3511 C.3 1 <0> -0.0387 11 C8 -1.8005 1.3363 -1.9398 C.3 1 <0> -0.1168 12 C9 -2.1918 1.4323 -3.4204 C.3 1 <0> -0.1109 13 C10 -2.9793 0.2368 -3.9221 C.3 1 <0> -0.0661 14 H4 -3.9715 0.2257 -3.4583 H 1 <0> 0.0757 15 C11 -2.2651 -1.0864 -3.6429 C.3 1 <0> -0.0633 16 H5 -1.4499 -1.2023 -4.3835 H 1 <0> 0.0626 17 C12 -3.2755 -2.2137 -3.8925 C.3 1 <0> -0.0791 18 C13 -3.7583 -2.0888 -5.3127 C.2 1 <0> -0.1627 19 C14 -3.7274 -0.9790 -5.9826 C.2 1 <0> -0.1006 20 C15 -3.2512 0.3387 -5.4223 C.3 1 <0> -0.0139 21 C16 -2.0283 0.7870 -6.2103 C.3 1 <0> -0.0992 22 C17 -1.8437 -0.0916 -7.4478 C.3 1 <0> -0.1086 23 C18 -3.1310 -0.2371 -8.2508 C.3 1 <0> 0.1124 24 H6 -2.9227 -0.8204 -9.1543 H 1 <0> 0.0496 25 C19 -4.2002 -0.9648 -7.4266 C.3 1 <0> -0.1210 26 O1 -3.6103 1.0508 -8.6412 O.3 1 <0> -0.5621 27 C20 -4.3651 1.3743 -5.6127 C.3 1 <0> -0.1458 28 C21 -3.6617 -0.0774 -1.0651 C.3 1 <0> -0.1499 29 C22 0.0639 1.5638 0.2635 C.3 1 <0> 0.0899 30 H7 -0.5324 2.0857 -0.4850 H 1 <0> 0.1173 31 C23 1.5185 2.0291 0.1718 C.3 1 <0> -0.1584 32 C24 1.5757 3.5526 0.3001 C.3 1 <0> -0.1110 33 C25 3.0303 4.0179 0.2084 C.3 1 <0> -0.0979 34 C26 3.5779 3.7083 -1.1863 C.3 1 <0> -0.1499 35 C27 3.1005 5.5253 0.4608 C.3 1 <0> -0.1489 36 O2 -0.4475 1.8530 1.5661 O.3 1 <0> -0.5583 37 H8 1.6992 0.0648 -1.3050 H 1 <0> 0.0539 38 H9 0.6288 -1.3444 -1.4973 H 1 <0> 0.0660 39 H10 0.1324 0.2433 -2.1306 H 1 <0> 0.0828 40 H11 -0.5816 -2.3591 0.2297 H 1 <0> 0.0612 41 H12 -2.2898 -2.2452 0.7457 H 1 <0> 0.0595 42 H13 -1.4274 -3.2341 -1.7478 H 1 <0> 0.0568 43 H14 -3.0719 -2.6077 -1.4394 H 1 <0> 0.0700 44 H15 -2.3211 2.1329 -1.3836 H 1 <0> 0.0585 45 H16 -0.7260 1.5423 -1.8609 H 1 <0> 0.0783 46 H17 -2.7818 2.3472 -3.5640 H 1 <0> 0.0588 47 H18 -1.2751 1.5454 -4.0137 H 1 <0> 0.0608 48 H19 -2.7897 -3.1778 -3.7581 H 1 <0> 0.0696 49 H20 -4.1166 -2.1173 -3.2115 H 1 <0> 0.0726 50 H21 -4.1504 -2.9686 -5.7970 H 1 <0> 0.0992 51 H22 -2.1509 1.8255 -6.5183 H 1 <0> 0.0692 52 H23 -1.1369 0.7015 -5.5865 H 1 <0> 0.0650 53 H24 -1.0778 0.3584 -8.0854 H 1 <0> 0.0635 54 H25 -1.4985 -1.0786 -7.1373 H 1 <0> 0.0731 55 H26 -4.3041 -1.9924 -7.7873 H 1 <0> 0.0702 56 H27 -5.1584 -0.4567 -7.5127 H 1 <0> 0.0809 57 H28 -4.4285 1.0265 -9.1562 H 1 <0> 0.3754 58 H29 -4.0390 2.3358 -5.2163 H 1 <0> 0.0540 59 H30 -4.5889 1.4761 -6.6746 H 1 <0> 0.0704 60 H31 -5.2597 1.0473 -5.0826 H 1 <0> 0.0461 61 H32 -3.8967 0.5228 -0.1861 H 1 <0> 0.0517 62 H33 -4.2149 0.3035 -1.9236 H 1 <0> 0.0598 63 H34 -3.9430 -1.1145 -0.8827 H 1 <0> 0.0578 64 H35 2.0967 1.5748 0.9764 H 1 <0> 0.0619 65 H36 1.9359 1.7295 -0.7895 H 1 <0> 0.0784 66 H37 0.9975 4.0070 -0.5045 H 1 <0> 0.0603 67 H38 1.1583 3.8522 1.2614 H 1 <0> 0.0668 68 H39 3.6266 3.4961 0.9569 H 1 <0> 0.0666 69 H40 4.6142 4.0398 -1.2517 H 1 <0> 0.0523 70 H41 3.5279 2.6344 -1.3662 H 1 <0> 0.0550 71 H42 2.9816 4.2302 -1.9348 H 1 <0> 0.0540 72 H43 2.7105 5.7459 1.4544 H 1 <0> 0.0538 73 H44 4.1368 5.8568 0.3955 H 1 <0> 0.0532 74 H45 2.5043 6.0472 -0.2877 H 1 <0> 0.0540 75 H46 0.0805 1.4832 2.2870 H 1 <0> 0.3690 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 28 1 22 11 12 1 23 11 44 1 24 11 45 1 25 12 13 1 26 12 46 1 27 12 47 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 2 37 18 50 1 38 19 25 1 39 19 20 1 40 20 21 1 41 20 27 1 42 21 22 1 43 21 51 1 44 21 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 58 1 55 27 59 1 56 27 60 1 57 28 61 1 58 28 62 1 59 28 63 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 64 1 65 31 65 1 66 32 33 1 67 32 66 1 68 32 67 1 69 33 34 1 70 33 35 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 @MOLECULE ZINC01530283 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0820 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1760 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4905 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6979 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7208 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0911 7 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.0754 8 C5 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4967 9 O3 1.3672 4.2462 0.8898 O.co2 1 <0> -0.7015 10 O4 1.4108 4.0849 -1.2153 O.co2 1 <0> -0.7039 11 N1 2.0888 1.6700 1.2430 N.am 1 <0> -0.7013 12 C6 3.4317 1.5612 1.2773 C.2 1 <0> 0.7008 13 O5 4.0854 1.7828 0.2764 O.2 1 <0> -0.6080 14 N2 4.0500 1.2067 2.4212 N.am 1 <0> -0.8783 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0719 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0596 17 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0524 18 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0512 19 H6 1.5673 1.4932 2.0415 H 1 <0> 0.3883 20 H7 3.5285 1.0299 3.2198 H 1 <0> 0.3899 21 H8 5.0166 1.1284 2.4460 H 1 <0> 0.4021 @BOND 1 1 2 1 2 1 6 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 11 12 am 16 11 19 1 17 12 13 2 18 12 14 am 19 14 20 1 20 14 21 1 @MOLECULE ZINC01530259 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0427 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0041 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6352 4 C3 1.3623 2.0353 -0.0000 C.1 1 <0> 0.1759 5 N2 2.4280 2.4285 -0.0081 N.1 1 <0> -0.3683 6 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1316 7 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1317 8 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1439 9 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1439 10 H5 -1.8484 -0.1871 0.8426 H 1 <0> 0.4390 11 H6 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4390 12 H7 -1.3624 -1.5214 0.0069 H 1 <0> 0.4454 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 3 @MOLECULE ZINC01530242 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0231 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3017 3 C2 0.6062 -0.6075 -1.0565 C.ar 1 <0> 0.1385 4 C3 1.1702 0.1589 -2.0576 C.ar 1 <0> -0.2045 5 C4 1.7922 -0.4636 -3.1473 C.ar 1 <0> -0.0174 6 C5 1.8395 -1.8617 -3.2170 C.ar 1 <0> -0.2083 7 C6 1.2732 -2.6210 -2.2118 C.ar 1 <0> 0.1394 8 C7 0.6604 -1.9979 -1.1267 C.ar 1 <0> 0.0574 9 O2 0.1097 -2.7483 -0.1368 O.3 1 <0> -0.4710 10 O3 1.3186 -3.9786 -2.2785 O.3 1 <0> -0.3014 11 C8 1.9674 -4.5508 -3.4159 C.3 1 <0> 0.0224 12 C9 2.3924 0.3470 -4.2136 C.2 1 <0> -0.0132 13 C10 2.9939 -0.2573 -5.2676 C.2 1 <0> -0.2472 14 C11 3.5696 0.5201 -6.2903 C.2 1 <0> 0.3641 15 O4 4.1086 -0.0214 -7.2346 O.2 1 <0> -0.4629 16 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0592 17 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0587 18 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1056 19 H4 1.1314 1.2367 -2.0005 H 1 <0> 0.1419 20 H5 2.3179 -2.3454 -4.0558 H 1 <0> 0.1416 21 H6 -0.8191 -2.9736 -0.2844 H 1 <0> 0.3862 22 H7 1.9331 -5.6380 -3.3449 H 1 <0> 0.1066 23 H8 1.4579 -4.2298 -4.3245 H 1 <0> 0.0586 24 H9 3.0059 -4.2212 -3.4459 H 1 <0> 0.0591 25 H10 2.3547 1.4250 -4.1586 H 1 <0> 0.1387 26 H11 3.0316 -1.3353 -5.3226 H 1 <0> 0.1319 27 H12 3.5319 1.5981 -6.2353 H 1 <0> 0.0943 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 21 1 18 10 11 1 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 2 27 14 27 1 @MOLECULE ZINC01530240 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3967 0.0097 C.ar 1 <0> -0.0734 2 C2 1.1668 2.0983 0.0022 C.ar 1 <0> -0.1508 3 C3 2.3804 1.4194 -0.0130 C.ar 1 <0> 0.1247 4 C4 2.4052 0.0289 -0.0208 C.ar 1 <0> -0.1497 5 C5 1.2275 -0.6828 -0.0138 C.ar 1 <0> -0.0771 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1008 7 C7 -1.2574 -0.7579 0.0105 C.2 1 <0> -0.0074 8 C8 -1.2362 -2.1132 0.0030 C.2 1 <0> -0.2598 9 C9 -2.4442 -2.8362 0.0111 C.2 1 <0> 0.3646 10 O1 -2.4251 -4.0508 0.0044 O.2 1 <0> -0.4667 11 O2 3.5448 2.1163 -0.0209 O.3 1 <0> -0.4983 12 H1 -0.9588 1.9249 0.0260 H 1 <0> 0.1350 13 H2 1.1533 3.1782 0.0078 H 1 <0> 0.1348 14 H3 3.3505 -0.4933 -0.0326 H 1 <0> 0.1344 15 H4 1.2478 -1.7626 -0.0205 H 1 <0> 0.1344 16 H5 -2.2010 -0.2326 0.0227 H 1 <0> 0.1358 17 H6 -0.2925 -2.6384 -0.0092 H 1 <0> 0.1322 18 H7 -3.3878 -2.3110 0.0233 H 1 <0> 0.0921 19 H8 3.8909 2.3138 0.8602 H 1 <0> 0.3959 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 18 1 19 11 19 1 @MOLECULE ZINC01529820 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2012 1.4874 0.0184 C.3 1 <0> -0.1186 2 C2 -0.0874 -0.0152 0.0085 C.2 1 <0> -0.1327 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1703 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> -0.0930 5 C5 -0.8791 -0.5719 3.3950 C.3 1 <0> -0.1322 6 C6 -0.8765 0.1816 4.7267 C.3 1 <0> 0.1568 7 C7 0.5489 0.2338 5.2803 C.3 1 <0> -0.1383 8 C8 -1.7709 -0.5306 5.7085 C.2 1 <0> -0.1881 9 C9 -2.8026 0.0904 6.2244 C.2 1 <0> -0.1822 10 O1 -1.3572 1.5117 4.5223 O.3 1 <0> -0.5547 11 C10 -0.2128 -0.7719 -1.2887 C.3 1 <0> -0.1188 12 H1 0.6843 1.9158 0.4880 H 1 <0> 0.0656 13 H2 -0.2820 1.8524 -1.0055 H 1 <0> 0.0593 14 H3 -1.0882 1.7809 0.5798 H 1 <0> 0.0665 15 H4 0.2902 -1.7302 1.1102 H 1 <0> 0.1063 16 H5 1.1206 0.0392 2.8769 H 1 <0> 0.0727 17 H6 -0.1585 1.1176 2.2692 H 1 <0> 0.0779 18 H7 -1.8766 -0.5327 2.9573 H 1 <0> 0.0655 19 H8 -0.5975 -1.6110 3.5650 H 1 <0> 0.0723 20 H9 1.1958 0.7489 4.5701 H 1 <0> 0.0694 21 H10 0.5507 0.7706 6.2290 H 1 <0> 0.0625 22 H11 0.9155 -0.7807 5.4361 H 1 <0> 0.0709 23 H12 -1.5614 -1.5529 5.9867 H 1 <0> 0.1149 24 H13 -3.4436 -0.4199 6.9281 H 1 <0> 0.0999 25 H14 -3.0121 1.1127 5.9462 H 1 <0> 0.1041 26 H15 -2.2574 1.5550 4.1717 H 1 <0> 0.3749 27 H16 0.7716 -0.8765 -1.7449 H 1 <0> 0.0654 28 H17 -0.6299 -1.7599 -1.0941 H 1 <0> 0.0612 29 H18 -0.8707 -0.2265 -1.9653 H 1 <0> 0.0632 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 8 1 17 6 10 1 18 7 20 1 19 7 21 1 20 7 22 1 21 8 9 2 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE ZINC13515858 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0185 1.5144 0.0104 C.3 1 <0> -0.2256 2 C2 1.3310 2.2035 0.0012 C.2 1 <0> 0.2175 3 N1 2.4029 1.4768 -0.0130 N.2 1 <0> -0.5278 4 C3 2.3944 0.1403 -0.0200 C.2 1 <0> 0.1370 5 C4 1.2763 -0.6172 -0.0139 C.2 1 <0> -0.2850 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3871 7 O1 -1.0218 -0.6575 0.0083 O.2 1 <0> -0.4551 8 H1 -0.5600 1.8413 0.8981 H 1 <0> 0.1346 9 H2 -0.5768 1.8507 -0.8633 H 1 <0> 0.1346 10 H3 1.3977 3.2814 0.0060 H 1 <0> 0.1848 11 H4 3.3468 -0.3688 -0.0319 H 1 <0> 0.1531 12 H5 1.3555 -1.6942 -0.0208 H 1 <0> 0.1448 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 3 4 1 8 4 5 2 9 4 11 1 10 5 6 1 11 5 12 1 12 6 7 2 @MOLECULE ZINC01529819 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2011 1.4874 0.0184 C.3 1 <0> -0.1193 2 C2 -0.0873 -0.0152 0.0085 C.2 1 <0> -0.1337 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1691 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> -0.0916 5 C5 -0.8791 -0.5719 3.3950 C.3 1 <0> -0.1328 6 C6 -0.8765 0.1816 4.7267 C.3 1 <0> 0.1568 7 C7 -1.2718 1.6402 4.4881 C.3 1 <0> -0.1377 8 C8 -1.8637 -0.4589 5.6681 C.2 1 <0> -0.1881 9 C9 -1.4543 -0.9510 6.8111 C.2 1 <0> -0.1821 10 O1 0.4312 0.1302 5.3005 O.3 1 <0> -0.5545 11 C10 -0.2127 -0.7719 -1.2887 C.3 1 <0> -0.1187 12 H1 0.6843 1.9158 0.4880 H 1 <0> 0.0656 13 H2 -0.2819 1.8524 -1.0055 H 1 <0> 0.0599 14 H3 -1.0881 1.7809 0.5798 H 1 <0> 0.0660 15 H4 0.2902 -1.7302 1.1102 H 1 <0> 0.1061 16 H5 1.1206 0.0392 2.8769 H 1 <0> 0.0749 17 H6 -0.1585 1.1176 2.2692 H 1 <0> 0.0747 18 H7 -1.8766 -0.5327 2.9573 H 1 <0> 0.0727 19 H8 -0.5975 -1.6110 3.5650 H 1 <0> 0.0652 20 H9 -2.2693 1.6794 4.0504 H 1 <0> 0.0706 21 H10 -1.2700 2.1770 5.4368 H 1 <0> 0.0627 22 H11 -0.5578 2.1035 3.8071 H 1 <0> 0.0682 23 H12 -2.9087 -0.5122 5.4005 H 1 <0> 0.1148 24 H13 -2.1618 -1.4100 7.4858 H 1 <0> 0.0999 25 H14 -0.4093 -0.8977 7.0787 H 1 <0> 0.1042 26 H15 0.7474 -0.7660 5.4791 H 1 <0> 0.3752 27 H16 0.7716 -0.8765 -1.7449 H 1 <0> 0.0653 28 H17 -0.6299 -1.7599 -1.0942 H 1 <0> 0.0612 29 H18 -0.8707 -0.2265 -1.9653 H 1 <0> 0.0632 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 8 1 17 6 10 1 18 7 20 1 19 7 21 1 20 7 22 1 21 8 9 2 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE ZINC03978459 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3305 -0.2447 -0.2087 C.3 1 <0> -0.1553 2 C2 0.1670 0.0488 -0.0986 C.3 1 <0> -0.0540 3 H1 0.5593 -0.4010 0.8134 H 1 <0> 0.0752 4 C3 0.3850 1.5394 -0.0575 C.2 1 <0> -0.1493 5 C4 1.0597 2.0757 0.9291 C.2 1 <0> -0.1475 6 C5 1.2777 3.5663 0.9702 C.3 1 <0> -0.0575 7 H2 0.8050 4.0267 0.1026 H 1 <0> 0.0706 8 C6 2.7786 3.8629 0.9505 C.3 1 <0> -0.1464 9 C7 0.6618 4.1368 2.2493 C.3 1 <0> -0.0880 10 C8 0.8831 5.6501 2.2910 C.3 1 <0> -0.1512 11 C9 -0.8391 3.8401 2.2689 C.3 1 <0> -0.1467 12 C10 0.8925 -0.5395 -1.3104 C.3 1 <0> -0.0674 13 H3 1.9484 -0.2700 -1.2850 H 1 <0> 0.0730 14 C11 0.2419 -0.0353 -2.6216 C.3 1 <0> -0.1197 15 C12 -0.3422 -1.2862 -3.3301 C.3 1 <0> -0.1158 16 C13 -0.5545 -2.2764 -2.1759 C.3 1 <0> -0.0592 17 H4 -1.4508 -2.0335 -1.6052 H 1 <0> 0.0995 18 C14 0.7349 -2.0562 -1.3352 C.3 1 <0> -0.0527 19 C15 0.6052 -2.7458 -0.0010 C.3 1 <0> -0.1135 20 C16 -0.0671 -4.1130 -0.1797 C.3 1 <0> -0.1071 21 C17 0.1668 -4.6488 -1.5949 C.3 1 <0> -0.0510 22 H5 1.2379 -4.6059 -1.7924 H 1 <0> 0.1031 23 C18 -0.5451 -3.7219 -2.5862 C.2 1 <0> -0.0860 24 C19 -1.0511 -4.1425 -3.7239 C.2 1 <0> -0.1361 25 C20 -1.0997 -5.5785 -4.0417 C.2 1 <0> -0.1195 26 C21 -0.7764 -6.4662 -3.1240 C.2 1 <0> -0.1052 27 C22 -0.2674 -6.0674 -1.7447 C.3 1 <0> -0.0177 28 C23 -1.2508 -6.6030 -0.7199 C.3 1 <0> -0.0999 29 C24 -1.3516 -8.1240 -0.9065 C.3 1 <0> -0.1183 30 C25 -1.8378 -8.4779 -2.3096 C.3 1 <0> 0.1120 31 H6 -2.8200 -8.0341 -2.4717 H 1 <0> 0.0502 32 C26 -0.9125 -7.9569 -3.3772 C.3 1 <0> -0.1174 33 O1 -1.9380 -9.8984 -2.4285 O.3 1 <0> -0.5701 34 C27 0.9994 -6.8941 -1.5157 C.3 1 <0> -0.1615 35 C28 1.9234 -2.6682 -2.0794 C.3 1 <0> -0.1520 36 H7 -1.6925 0.0748 -1.1860 H 1 <0> 0.0620 37 H8 -1.5007 -1.3148 -0.0903 H 1 <0> 0.0650 38 H9 -1.8653 0.2968 0.5716 H 1 <0> 0.0513 39 H10 -0.0149 2.1655 -0.8414 H 1 <0> 0.1052 40 H11 1.4597 1.4497 1.7129 H 1 <0> 0.1050 41 H12 2.9363 4.9411 0.9803 H 1 <0> 0.0589 42 H13 3.2513 3.4025 1.8181 H 1 <0> 0.0544 43 H14 3.2174 3.4565 0.0393 H 1 <0> 0.0537 44 H15 1.1345 3.6764 3.1168 H 1 <0> 0.0687 45 H16 0.4443 6.0565 3.2023 H 1 <0> 0.0538 46 H17 1.9524 5.8614 2.2770 H 1 <0> 0.0576 47 H18 0.4104 6.1105 1.4234 H 1 <0> 0.0535 48 H19 -0.9967 2.7620 2.2392 H 1 <0> 0.0569 49 H20 -1.2778 4.2465 3.1802 H 1 <0> 0.0516 50 H21 -1.3118 4.3005 1.4013 H 1 <0> 0.0519 51 H22 -0.5553 0.6729 -2.3954 H 1 <0> 0.0707 52 H23 0.9934 0.4364 -3.2547 H 1 <0> 0.0607 53 H24 -1.2905 -1.0478 -3.8119 H 1 <0> 0.0636 54 H25 0.3685 -1.6854 -4.0538 H 1 <0> 0.0687 55 H26 1.5957 -2.8837 0.4327 H 1 <0> 0.0621 56 H27 0.0021 -2.1307 0.6669 H 1 <0> 0.0736 57 H28 0.3485 -4.8149 0.5433 H 1 <0> 0.0651 58 H29 -1.1385 -4.0119 -0.0064 H 1 <0> 0.0628 59 H30 -1.4361 -3.4257 -4.4340 H 1 <0> 0.1134 60 H31 -1.4005 -5.9042 -5.0265 H 1 <0> 0.1132 61 H32 -0.8942 -6.3781 0.2852 H 1 <0> 0.0770 62 H33 -2.2289 -6.1474 -0.8749 H 1 <0> 0.0637 63 H34 -0.3698 -8.5694 -0.7458 H 1 <0> 0.0778 64 H35 -2.0503 -8.5282 -0.1739 H 1 <0> 0.0699 65 H36 -1.3290 -8.1322 -4.3691 H 1 <0> 0.0744 66 H37 0.0589 -8.4428 -3.2859 H 1 <0> 0.0854 67 H38 -2.2419 -10.2000 -3.2956 H 1 <0> 0.3784 68 H39 1.3104 -6.8017 -0.4751 H 1 <0> 0.0577 69 H40 0.7963 -7.9407 -1.7426 H 1 <0> 0.0680 70 H41 1.7942 -6.5289 -2.1661 H 1 <0> 0.0517 71 H42 2.7516 -1.9596 -2.0866 H 1 <0> 0.0511 72 H43 2.2336 -3.5847 -1.5774 H 1 <0> 0.0627 73 H44 1.6316 -2.8964 -3.1046 H 1 <0> 0.0609 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 44 1 21 10 45 1 22 10 46 1 23 10 47 1 24 11 48 1 25 11 49 1 26 11 50 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 51 1 32 14 52 1 33 15 16 1 34 15 53 1 35 15 54 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 35 1 41 19 20 1 42 19 55 1 43 19 56 1 44 20 21 1 45 20 57 1 46 20 58 1 47 21 22 1 48 21 27 1 49 21 23 1 50 23 24 2 51 24 25 1 52 24 59 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC03978460 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3948 -0.3576 -0.3925 C.3 1 <0> -0.1561 2 C2 0.1136 -0.3102 -0.1407 C.3 1 <0> -0.0544 3 H1 0.3610 -0.9508 0.7058 H 1 <0> 0.0754 4 C3 0.5278 1.1065 0.1635 C.2 1 <0> -0.1488 5 C4 1.1811 1.3753 1.2666 C.2 1 <0> -0.1482 6 C5 1.6942 2.7699 1.5177 C.3 1 <0> -0.0575 7 H2 1.3612 3.4293 0.7162 H 1 <0> 0.0706 8 C6 1.1532 3.2793 2.8551 C.3 1 <0> -0.1477 9 C7 3.2235 2.7507 1.5602 C.3 1 <0> -0.0866 10 C8 3.7661 2.3134 0.1982 C.3 1 <0> -0.1475 11 C9 3.7421 4.1519 1.8899 C.3 1 <0> -0.1514 12 C10 0.8542 -0.8019 -1.3860 C.3 1 <0> -0.0661 13 H3 1.9302 -0.6884 -1.2539 H 1 <0> 0.0731 14 C11 0.3818 -0.0185 -2.6350 C.3 1 <0> -0.1199 15 C12 -0.2974 -1.0537 -3.5704 C.3 1 <0> -0.1158 16 C13 -0.7271 -2.1691 -2.6065 C.3 1 <0> -0.0591 17 H4 -1.6286 -1.8941 -2.0588 H 1 <0> 0.0993 18 C14 0.5073 -2.2605 -1.6653 C.3 1 <0> -0.0525 19 C15 0.1829 -3.1205 -0.4706 C.3 1 <0> -0.1133 20 C16 -0.6413 -4.3380 -0.9082 C.3 1 <0> -0.1071 21 C17 -0.3634 -4.6791 -2.3748 C.3 1 <0> -0.0512 22 H5 0.7169 -4.7556 -2.4981 H 1 <0> 0.1032 23 C18 -0.8686 -3.5224 -3.2440 C.2 1 <0> -0.0859 24 C19 -1.3300 -3.6907 -4.4631 C.2 1 <0> -0.1360 25 C20 -1.5351 -5.0407 -5.0114 C.2 1 <0> -0.1194 26 C21 -1.4032 -6.0940 -4.2317 C.2 1 <0> -0.1053 27 C22 -0.9612 -5.9843 -2.7780 C.3 1 <0> -0.0176 28 C23 -2.0847 -6.5283 -1.9143 C.3 1 <0> -0.0999 29 C24 -2.3629 -7.9743 -2.3503 C.3 1 <0> -0.1182 30 C25 -2.7746 -8.0395 -3.8188 C.3 1 <0> 0.1120 31 H6 -3.6759 -7.4444 -3.9656 H 1 <0> 0.0502 32 C26 -1.7069 -7.4953 -4.7305 C.3 1 <0> -0.1174 33 O1 -3.0450 -9.3976 -4.1719 O.3 1 <0> -0.5701 34 C27 0.1673 -7.0038 -2.6101 C.3 1 <0> -0.1615 35 C28 1.6646 -2.9107 -2.4261 C.3 1 <0> -0.1520 36 H7 -1.6234 0.1544 -1.3272 H 1 <0> 0.0623 37 H8 -1.7198 -1.3960 -0.4582 H 1 <0> 0.0643 38 H9 -1.9159 0.1350 0.4284 H 1 <0> 0.0512 39 H10 0.2860 1.9001 -0.5280 H 1 <0> 0.1053 40 H11 1.3521 0.5976 1.9962 H 1 <0> 0.1051 41 H12 0.0637 3.2929 2.8248 H 1 <0> 0.0535 42 H13 1.4861 2.6199 3.6566 H 1 <0> 0.0544 43 H14 1.5242 4.2880 3.0367 H 1 <0> 0.0592 44 H15 3.5569 2.0504 2.3260 H 1 <0> 0.0686 45 H16 4.8512 2.2242 0.2510 H 1 <0> 0.0512 46 H17 3.3350 1.3496 -0.0723 H 1 <0> 0.0581 47 H18 3.4988 3.0551 -0.5546 H 1 <0> 0.0517 48 H19 3.3555 4.4634 2.8602 H 1 <0> 0.0581 49 H20 4.8316 4.1382 1.9202 H 1 <0> 0.0537 50 H21 3.4087 4.8522 1.1241 H 1 <0> 0.0535 51 H22 -0.3344 0.7505 -2.3455 H 1 <0> 0.0709 52 H23 1.2361 0.4353 -3.1372 H 1 <0> 0.0608 53 H24 -1.1653 -0.6156 -4.0632 H 1 <0> 0.0636 54 H25 0.4130 -1.4327 -4.3051 H 1 <0> 0.0687 55 H26 1.1092 -3.4588 -0.0062 H 1 <0> 0.0621 56 H27 -0.3891 -2.5368 0.2507 H 1 <0> 0.0734 57 H28 -0.3786 -5.1926 -0.2846 H 1 <0> 0.0651 58 H29 -1.7016 -4.1170 -0.7854 H 1 <0> 0.0627 59 H30 -1.5617 -2.8276 -5.0696 H 1 <0> 0.1134 60 H31 -1.7940 -5.1678 -6.0522 H 1 <0> 0.1132 61 H32 -1.7852 -6.5108 -0.8665 H 1 <0> 0.0770 62 H33 -2.9809 -5.9233 -2.0519 H 1 <0> 0.0636 63 H34 -1.4622 -8.5707 -2.2051 H 1 <0> 0.0777 64 H35 -3.1645 -8.3846 -1.7361 H 1 <0> 0.0699 65 H36 -2.0604 -7.4581 -5.7609 H 1 <0> 0.0744 66 H37 -0.8159 -8.1193 -4.6609 H 1 <0> 0.0854 67 H38 -3.3134 -9.5186 -5.0929 H 1 <0> 0.3784 68 H39 0.3984 -7.1188 -1.5511 H 1 <0> 0.0577 69 H40 -0.1465 -7.9639 -3.0198 H 1 <0> 0.0679 70 H41 1.0538 -6.6551 -3.1398 H 1 <0> 0.0517 71 H42 2.5739 -2.3305 -2.2694 H 1 <0> 0.0512 72 H43 1.8143 -3.9266 -2.0607 H 1 <0> 0.0627 73 H44 1.4300 -2.9382 -3.4902 H 1 <0> 0.0609 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 44 1 21 10 45 1 22 10 46 1 23 10 47 1 24 11 48 1 25 11 49 1 26 11 50 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 51 1 32 14 52 1 33 15 16 1 34 15 53 1 35 15 54 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 35 1 41 19 20 1 42 19 55 1 43 19 56 1 44 20 21 1 45 20 57 1 46 20 58 1 47 21 22 1 48 21 27 1 49 21 23 1 50 23 24 2 51 24 25 1 52 24 59 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC03869837 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3081 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.1973 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5356 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6589 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5271 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6179 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5036 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8154 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2963 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1111 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1937 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0821 13 H2 6.5681 1.4542 1.3602 H 1 <0> 0.0908 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.1019 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1052 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3498 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.0768 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.5687 19 O4 6.1730 3.4424 0.8861 O.3 1 <0> -0.5564 20 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1565 21 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1749 22 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4150 23 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4134 24 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0953 25 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1084 26 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0583 27 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0610 28 H12 7.1792 2.6087 -3.4976 H 1 <0> 0.3800 29 H13 6.1320 3.7953 1.7854 H 1 <0> 0.3858 @BOND 1 1 7 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 22 1 13 8 23 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 19 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @MOLECULE ZINC01529772 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3945 0.0259 C.ar 1 <0> -0.0933 2 C2 1.1676 2.0986 0.0210 C.ar 1 <0> -0.1007 3 C3 2.3820 1.4253 0.0117 C.ar 1 <0> 0.0407 4 C4 2.4089 0.0292 0.0073 C.ar 1 <0> 0.0314 5 C5 1.2272 -0.6841 0.0121 C.ar 1 <0> -0.0826 6 C6 0.0024 -0.0052 0.0217 C.ar 1 <0> -0.0604 7 C7 -1.2582 -0.7591 0.0272 C.2 1 <0> -0.0594 8 C8 -2.4410 -0.1003 0.0365 C.2 1 <0> -0.1441 9 C9 -3.6515 -0.8244 0.0418 C.2 1 <0> -0.0150 10 C10 -4.8378 -0.1636 0.0510 C.2 1 <0> -0.2273 11 C11 -6.0526 -0.8903 0.0564 C.2 1 <0> 0.5504 12 O1 -6.0367 -2.1037 -0.0445 O.2 1 <0> -0.5498 13 N1 -7.2268 -0.2391 0.1731 N.am 1 <0> -0.6114 14 C12 -8.4868 -0.9842 0.2988 C.3 1 <0> 0.1103 15 C13 -9.2283 -0.4922 1.5458 C.3 1 <0> -0.1357 16 C14 -9.4014 1.0263 1.4655 C.3 1 <0> -0.1216 17 C15 -8.0263 1.6968 1.4252 C.3 1 <0> -0.1375 18 C16 -7.2706 1.2295 0.1830 C.3 1 <0> 0.1038 19 O2 3.7112 -0.3808 -0.0017 O.3 1 <0> -0.3073 20 C17 4.4727 0.7688 -0.4157 C.3 1 <0> 0.2125 21 O3 3.6665 1.8845 0.0060 O.3 1 <0> -0.3065 22 H1 -0.9587 1.9221 0.0376 H 1 <0> 0.1433 23 H2 1.1513 3.1785 0.0239 H 1 <0> 0.1399 24 H3 1.2471 -1.7639 0.0089 H 1 <0> 0.1409 25 H4 -1.2416 -1.8390 0.0239 H 1 <0> 0.1315 26 H5 -2.4577 0.9795 0.0397 H 1 <0> 0.1251 27 H6 -3.6349 -1.9042 0.0385 H 1 <0> 0.1318 28 H7 -4.8544 0.9162 0.0543 H 1 <0> 0.1308 29 H8 -9.1026 -0.8125 -0.5840 H 1 <0> 0.0669 30 H9 -8.2736 -2.0487 0.3967 H 1 <0> 0.0927 31 H10 -10.2077 -0.9678 1.5980 H 1 <0> 0.0762 32 H11 -8.6521 -0.7461 2.4355 H 1 <0> 0.0664 33 H12 -9.9564 1.2812 0.5626 H 1 <0> 0.0651 34 H13 -9.9505 1.3759 2.3398 H 1 <0> 0.0667 35 H14 -8.1502 2.7792 1.3916 H 1 <0> 0.0771 36 H15 -7.4615 1.4222 2.3161 H 1 <0> 0.0677 37 H16 -6.2552 1.6252 0.2045 H 1 <0> 0.0890 38 H17 -7.7850 1.5858 -0.7095 H 1 <0> 0.0704 39 H18 5.4416 0.7862 0.0834 H 1 <0> 0.1348 40 H19 4.5986 0.7750 -1.4984 H 1 <0> 0.0873 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 21 1 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 2 22 11 13 am 23 13 18 1 24 13 14 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 31 1 30 15 32 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 20 1 40 20 21 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC01529718 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0642 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5888 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0564 4 C3 0.0000 -0.6850 -1.1923 C.cat 1 <0> 0.7261 5 N2 0.0177 -1.9883 -1.1995 N.pl3 1 <0> -0.7722 6 N3 -0.0207 0.0087 -2.3791 N.pl3 1 <0> -0.7013 7 C4 -0.0228 -0.7169 -3.6518 C.3 1 <0> 0.0939 8 C5 -0.0474 0.2835 -4.8092 C.3 1 <0> -0.1459 9 C6 -0.0497 -0.4743 -6.1383 C.3 1 <0> -0.1258 10 C7 -0.0743 0.5261 -7.2957 C.3 1 <0> -0.0501 11 H1 0.7592 1.2210 -7.1930 H 1 <0> 0.1364 12 C8 0.0473 -0.2146 -8.6025 C.2 1 <0> 0.4838 13 O1 -0.9549 -0.5981 -9.1813 O.co2 1 <0> -0.6614 14 O2 1.1478 -0.4302 -9.0809 O.co2 1 <0> -0.6292 15 N4 -1.3396 1.2719 -7.2714 N.4 1 <0> -0.6162 16 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0886 17 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0808 18 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1090 19 H5 0.0224 -0.0395 2.0990 H 1 <0> 0.1162 20 H6 -0.8567 -1.3823 1.3294 H 1 <0> 0.0862 21 H7 0.9230 -1.3581 1.3125 H 1 <0> 0.0867 22 H8 0.0163 -2.4687 -2.0422 H 1 <0> 0.4403 23 H9 -0.0338 0.9786 -2.3738 H 1 <0> 0.4319 24 H10 0.8750 -1.3311 -3.7214 H 1 <0> 0.0986 25 H11 -0.9048 -1.3553 -3.7045 H 1 <0> 0.0949 26 H12 -0.9452 0.8977 -4.7396 H 1 <0> 0.0724 27 H13 0.8345 0.9219 -4.7564 H 1 <0> 0.0945 28 H14 0.8481 -1.0885 -6.2079 H 1 <0> 0.1153 29 H15 -0.9316 -1.1127 -6.1911 H 1 <0> 0.0933 30 H16 -1.3558 1.9317 -8.0347 H 1 <0> 0.4366 31 H17 -2.1111 0.6286 -7.3665 H 1 <0> 0.4347 32 H18 0.0323 -2.4778 -0.3622 H 1 <0> 0.4414 33 H19 -1.4210 1.7678 -6.3965 H 1 <0> 0.4088 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 3 19 1 8 3 20 1 9 3 21 1 10 4 5 2 11 4 6 1 12 5 22 1 13 5 32 1 14 6 7 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 1 26 10 12 1 27 10 15 1 28 12 13 2 29 12 14 1 30 15 30 1 31 15 31 1 32 15 33 1 @MOLECULE ZINC01529222 25 24 0 0 0 SMALL USER_CHARGES octanal @ATOM 1 C1 -5.4419 7.0737 3.6113 C.3 1 <0> -0.1547 2 C2 -4.1067 6.3268 3.6009 C.3 1 <0> -0.1262 3 C3 -4.0711 5.3622 2.4138 C.3 1 <0> -0.1216 4 C4 -2.7359 4.6152 2.4034 C.3 1 <0> -0.1216 5 C5 -2.7003 3.6506 1.2164 C.3 1 <0> -0.1207 6 C6 -1.3650 2.9037 1.2060 C.3 1 <0> -0.1151 7 C7 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1844 8 C8 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3424 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4628 10 H1 -5.5514 7.6352 2.6834 H 1 <0> 0.0535 11 H2 -6.2584 6.3571 3.7008 H 1 <0> 0.0534 12 H3 -5.4673 7.7609 4.4570 H 1 <0> 0.0537 13 H4 -3.9972 5.7653 4.5287 H 1 <0> 0.0605 14 H5 -3.2902 7.0434 3.5113 H 1 <0> 0.0606 15 H6 -4.1806 5.9236 1.4860 H 1 <0> 0.0613 16 H7 -4.8876 4.6456 2.5034 H 1 <0> 0.0611 17 H8 -2.6264 4.0538 3.3313 H 1 <0> 0.0620 18 H9 -1.9194 5.3318 2.3139 H 1 <0> 0.0626 19 H10 -2.8098 4.2121 0.2885 H 1 <0> 0.0645 20 H11 -3.5168 2.9340 1.3059 H 1 <0> 0.0638 21 H12 -1.2556 2.3422 2.1338 H 1 <0> 0.0665 22 H13 -0.5486 3.6203 1.1164 H 1 <0> 0.0711 23 H14 -1.4300 2.4543 -0.8323 H 1 <0> 0.0890 24 H15 -2.1459 1.2225 0.1084 H 1 <0> 0.0849 25 H16 0.9136 1.7561 0.0028 H 1 <0> 0.0960 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 1 21 7 23 1 22 7 24 1 23 8 9 2 24 8 25 1 @MOLECULE ZINC09212654 49 49 0 0 0 SMALL USER_CHARGES 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 8.8562 2.7351 1.9597 C.3 1 <0> -0.1207 2 C2 10.0104 3.2936 1.1679 C.2 1 <0> -0.1287 3 C3 9.8895 4.5093 0.6619 C.2 1 <0> -0.0743 4 C4 10.9537 5.1801 -0.1570 C.3 1 <0> -0.0191 5 C5 12.2980 4.4761 0.0510 C.3 1 <0> -0.1080 6 C6 12.0916 2.9700 -0.1507 C.3 1 <0> -0.1225 7 C7 11.2325 2.4387 0.9985 C.3 1 <0> -0.0772 8 C8 10.5682 5.1207 -1.6364 C.3 1 <0> -0.1380 9 C9 11.0782 6.6431 0.2735 C.3 1 <0> -0.1390 10 C10 8.6844 5.2168 0.9015 C.2 1 <0> -0.1554 11 C11 7.4935 4.6722 0.5397 C.2 1 <0> -0.0750 12 C12 6.3049 5.4047 0.7090 C.2 1 <0> -0.1565 13 C13 5.1092 4.8579 0.3457 C.2 1 <0> -0.0536 14 C14 5.0651 3.5649 -0.1969 C.2 1 <0> -0.1975 15 C15 3.8730 3.0329 -0.5978 C.2 1 <0> 0.0070 16 C16 2.6782 3.7266 -0.3546 C.2 1 <0> -0.1064 17 C17 1.9397 4.1998 -1.3989 C.2 1 <0> -0.1563 18 C18 2.3209 3.9034 -2.7233 C.2 1 <0> 0.4659 19 O1 3.3617 3.3094 -2.9387 O.co2 1 <0> -0.6228 20 C19 2.2107 3.9489 1.0607 C.3 1 <0> -0.1070 21 C20 6.3522 6.7936 1.2919 C.3 1 <0> -0.1066 22 H1 8.1805 2.2024 1.2905 H 1 <0> 0.0642 23 H2 9.2338 2.0482 2.7171 H 1 <0> 0.0508 24 H3 8.3194 3.5508 2.4441 H 1 <0> 0.0709 25 H4 12.6611 4.6639 1.0614 H 1 <0> 0.0619 26 H5 13.0233 4.8465 -0.6735 H 1 <0> 0.0620 27 H6 13.0574 2.4647 -0.1497 H 1 <0> 0.0610 28 H7 11.5840 2.7937 -1.0991 H 1 <0> 0.0676 29 H8 11.8137 2.4525 1.9205 H 1 <0> 0.0680 30 H9 10.9297 1.4147 0.7798 H 1 <0> 0.0680 31 H10 9.6174 5.6325 -1.7850 H 1 <0> 0.0592 32 H11 11.3399 5.6074 -2.2328 H 1 <0> 0.0530 33 H12 10.4727 4.0798 -1.9455 H 1 <0> 0.0563 34 H13 11.4108 6.6896 1.3105 H 1 <0> 0.0524 35 H14 11.8036 7.1488 -0.3638 H 1 <0> 0.0525 36 H15 10.1089 7.1329 0.1804 H 1 <0> 0.0596 37 H16 8.7132 6.1887 1.3717 H 1 <0> 0.1138 38 H17 7.4596 3.6769 0.1220 H 1 <0> 0.1153 39 H18 4.1964 5.4204 0.4757 H 1 <0> 0.1112 40 H19 5.9740 2.9902 -0.2976 H 1 <0> 0.1112 41 H20 3.8501 2.0782 -1.1021 H 1 <0> 0.1249 42 H21 1.0627 4.8017 -1.2113 H 1 <0> 0.1069 43 H22 1.5278 3.1492 1.3476 H 1 <0> 0.0661 44 H23 3.0701 3.9508 1.7312 H 1 <0> 0.0638 45 H24 1.6960 4.9074 1.1270 H 1 <0> 0.0622 46 H25 6.2563 6.7361 2.3761 H 1 <0> 0.0580 47 H26 7.3020 7.2630 1.0355 H 1 <0> 0.0595 48 H27 5.5327 7.3863 0.8855 H 1 <0> 0.0579 49 O2 1.5318 4.2782 -3.7532 O.co2 1 <0> -0.7666 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 49 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 @MOLECULE ZINC03869800 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1147 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0773 3 C2 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.1053 4 H2 -1.7826 1.2670 -1.2105 H 1 <0> 0.0716 5 C3 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.0069 6 H3 -1.2105 3.5201 -0.3884 H 1 <0> 0.0632 7 O1 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3602 8 C4 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2298 9 H4 0.9003 3.5421 0.8146 H 1 <0> 0.0496 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0688 11 H5 1.9346 1.3058 0.9080 H 1 <0> 0.0568 12 O2 2.1158 1.1008 -1.1411 O.3 1 <0> -0.5216 13 O3 2.7293 3.6481 -0.1408 O.3 1 <0> -0.5542 14 C6 -1.3567 3.6319 -2.5147 C.2 1 <0> 0.5027 15 O4 -2.5505 3.4529 -2.6857 O.co2 1 <0> -0.6886 16 O5 -0.7016 4.2208 -3.3576 O.co2 1 <0> -0.6650 17 O6 -0.1097 1.0764 -2.4090 O.3 1 <0> -0.5372 18 O7 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5491 19 H6 3.0335 1.3973 -1.2116 H 1 <0> 0.3762 20 H7 2.7858 4.6122 -0.1889 H 1 <0> 0.3879 21 H8 -0.5214 1.3590 -3.2371 H 1 <0> 0.3846 22 H9 -0.2724 1.2647 2.0085 H 1 <0> 0.3802 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 18 1 5 3 4 1 6 3 5 1 7 3 17 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 19 1 18 13 20 1 19 14 15 2 20 14 16 1 21 17 21 1 22 18 22 1 @MOLECULE ZINC01576887 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3770 0.0096 C.ar 1 <0> -0.0987 2 C2 1.1707 2.0858 0.0021 C.ar 1 <0> -0.0650 3 C3 2.3791 1.4145 -0.0131 C.ar 1 <0> -0.0324 4 C4 2.4033 0.0331 -0.0212 C.ar 1 <0> -0.0869 5 C5 1.2136 -0.6802 -0.0137 C.ar 1 <0> 0.1134 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0946 7 O1 1.2347 -2.0390 -0.0221 O.3 1 <0> -0.4863 8 N1 3.6481 2.1762 -0.0211 N.pl3 1 <0> 0.0308 9 O2 3.6276 3.3850 -0.0144 O.2 1 <0> -0.1509 10 O3 4.7052 1.5897 -0.0344 O.3 1 <0> -0.1536 11 H1 -0.9594 1.9037 0.0260 H 1 <0> 0.1546 12 H2 1.1540 3.1657 0.0077 H 1 <0> 0.1578 13 H3 3.3475 -0.4909 -0.0338 H 1 <0> 0.1600 14 H4 -0.9255 -0.5572 0.0083 H 1 <0> 0.1505 15 H5 1.2496 -2.4376 0.8588 H 1 <0> 0.4011 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 15 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC01529634 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0439 -3.4737 -1.9087 C.3 1 <0> -0.1548 2 C2 1.3467 -3.0479 -0.6151 C.3 1 <0> -0.1215 3 C3 -0.1334 -3.4293 -0.6841 C.3 1 <0> -0.1300 4 C4 -0.8307 -3.0035 0.6095 C.3 1 <0> -0.1105 5 C5 -2.3296 -3.2893 0.4988 C.3 1 <0> -0.0861 6 H1 -2.7255 -2.8112 -0.3971 H 1 <0> 0.0815 7 C6 -3.0468 -2.7356 1.7317 C.3 1 <0> -0.1198 8 C7 -2.9427 -1.2091 1.7395 C.3 1 <0> -0.1506 9 C8 -2.5558 -4.8001 0.4130 C.3 1 <0> 0.0712 10 O1 -3.9432 -5.0623 0.1929 O.3 1 <0> -0.3545 11 C9 -4.3130 -6.3536 0.0926 C.2 1 <0> 0.5257 12 O2 -3.4809 -7.2329 0.1893 O.2 1 <0> -0.4707 13 C10 -5.7325 -6.7007 -0.1353 C.ar 1 <0> -0.0787 14 C11 -6.7050 -6.3076 0.7796 C.ar 1 <0> -0.0980 15 C12 -8.0311 -6.6340 0.5622 C.ar 1 <0> -0.1343 16 C13 -8.4009 -7.3509 -0.5618 C.ar 1 <0> -0.1165 17 C14 -7.4492 -7.7505 -1.4814 C.ar 1 <0> -0.0910 18 C15 -6.1092 -7.4259 -1.2822 C.ar 1 <0> -0.0906 19 C16 -5.0892 -7.8446 -2.2649 C.2 1 <0> 0.5148 20 O3 -5.3983 -8.5807 -3.1910 O.co2 1 <0> -0.6823 21 O4 -3.9357 -7.4551 -2.1524 O.co2 1 <0> -0.6620 22 H2 3.0984 -3.2020 -1.8596 H 1 <0> 0.0501 23 H3 1.9522 -4.5528 -2.0327 H 1 <0> 0.0561 24 H4 1.5779 -2.9698 -2.7555 H 1 <0> 0.0536 25 H5 1.8126 -3.5518 0.2316 H 1 <0> 0.0590 26 H6 1.4384 -1.9689 -0.4912 H 1 <0> 0.0577 27 H7 -0.5994 -2.9254 -1.5309 H 1 <0> 0.0641 28 H8 -0.2251 -4.5084 -0.8081 H 1 <0> 0.0686 29 H9 -0.4150 -3.5630 1.4475 H 1 <0> 0.0627 30 H10 -0.6752 -1.9369 0.7719 H 1 <0> 0.0704 31 H11 -4.0964 -3.0280 1.7034 H 1 <0> 0.0707 32 H12 -2.5822 -3.1360 2.6327 H 1 <0> 0.0592 33 H13 -3.3042 -0.8154 0.7895 H 1 <0> 0.0542 34 H14 -3.5475 -0.8079 2.5528 H 1 <0> 0.0507 35 H15 -1.9024 -0.9166 1.8817 H 1 <0> 0.0529 36 H16 -1.9733 -5.2083 -0.4130 H 1 <0> 0.0719 37 H17 -2.2410 -5.2682 1.3457 H 1 <0> 0.0578 38 H18 -6.4238 -5.7480 1.6594 H 1 <0> 0.1226 39 H19 -8.7828 -6.3275 1.2745 H 1 <0> 0.1215 40 H20 -9.4395 -7.6003 -0.7215 H 1 <0> 0.1208 41 H21 -7.7451 -8.3105 -2.3562 H 1 <0> 0.1346 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 1 18 7 31 1 19 7 32 1 20 8 33 1 21 8 34 1 22 8 35 1 23 9 10 1 24 9 36 1 25 9 37 1 26 10 11 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 38 1 33 15 16 ar 34 15 39 1 35 16 17 ar 36 16 40 1 37 17 18 ar 38 17 41 1 39 18 19 1 40 19 20 2 41 19 21 1 @MOLECULE ZINC01529633 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6837 2.9556 1.6359 C.3 1 <0> -0.1524 2 C2 -0.4458 1.4444 1.6571 C.3 1 <0> -0.1261 3 C3 -1.7780 0.7158 1.4690 C.3 1 <0> -0.1186 4 C4 -1.5402 -0.7955 1.4902 C.3 1 <0> -0.1142 5 C5 -2.8723 -1.5241 1.3021 C.3 1 <0> -0.0847 6 H1 -3.5816 -1.1851 2.0571 H 1 <0> 0.0777 7 C6 -3.4269 -1.2212 -0.0913 C.3 1 <0> -0.1159 8 C7 -4.8138 -1.8510 -0.2362 C.3 1 <0> -0.1528 9 C8 -2.6542 -3.0315 1.4476 C.3 1 <0> 0.0723 10 O1 -3.9125 -3.7044 1.3716 O.3 1 <0> -0.3475 11 C9 -3.8958 -5.0467 1.4826 C.2 1 <0> 0.5183 12 O2 -2.8423 -5.6299 1.6397 O.2 1 <0> -0.4652 13 C10 -5.1606 -5.8102 1.4133 C.ar 1 <0> -0.0794 14 C11 -6.2010 -5.5227 2.2919 C.ar 1 <0> -0.0973 15 C12 -7.3820 -6.2388 2.2231 C.ar 1 <0> -0.1352 16 C13 -7.5387 -7.2430 1.2844 C.ar 1 <0> -0.1161 17 C14 -6.5163 -7.5433 0.4037 C.ar 1 <0> -0.0919 18 C15 -5.3216 -6.8287 0.4541 C.ar 1 <0> -0.0895 19 C16 -4.2285 -7.1410 -0.4888 C.2 1 <0> 0.5140 20 O3 -4.3209 -8.1061 -1.2339 O.co2 1 <0> -0.6834 21 O4 -3.2313 -6.4344 -0.5244 O.co2 1 <0> -0.6606 22 H2 0.2654 3.4747 1.7699 H 1 <0> 0.0511 23 H3 -1.1220 3.2411 0.6796 H 1 <0> 0.0530 24 H4 -1.3638 3.2278 2.4430 H 1 <0> 0.0524 25 H5 0.2343 1.1722 0.8500 H 1 <0> 0.0611 26 H6 -0.0075 1.1590 2.6134 H 1 <0> 0.0599 27 H7 -2.4581 0.9879 2.2761 H 1 <0> 0.0609 28 H8 -2.2163 1.0012 0.5127 H 1 <0> 0.0661 29 H9 -0.8600 -1.0676 0.6831 H 1 <0> 0.0664 30 H10 -1.1018 -1.0809 2.4465 H 1 <0> 0.0637 31 H11 -3.5021 -0.1421 -0.2258 H 1 <0> 0.0598 32 H12 -2.7589 -1.6358 -0.8463 H 1 <0> 0.0609 33 H13 -5.4267 -1.5817 0.6239 H 1 <0> 0.0501 34 H14 -5.2858 -1.4845 -1.1478 H 1 <0> 0.0421 35 H15 -4.7167 -2.9354 -0.2880 H 1 <0> 0.0767 36 H16 -2.0048 -3.3836 0.6461 H 1 <0> 0.0686 37 H17 -2.1883 -3.2399 2.4107 H 1 <0> 0.0576 38 H18 -6.0859 -4.7404 3.0276 H 1 <0> 0.1228 39 H19 -8.1870 -6.0131 2.9068 H 1 <0> 0.1210 40 H20 -8.4653 -7.7959 1.2396 H 1 <0> 0.1204 41 H21 -6.6454 -8.3290 -0.3260 H 1 <0> 0.1342 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 1 18 7 31 1 19 7 32 1 20 8 33 1 21 8 34 1 22 8 35 1 23 9 10 1 24 9 36 1 25 9 37 1 26 10 11 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 38 1 33 15 16 ar 34 15 39 1 35 16 17 ar 36 16 40 1 37 17 18 ar 38 17 41 1 39 18 19 1 40 19 20 2 41 19 21 1 @MOLECULE ZINC00407059 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3566 0.0095 C.ar 1 <0> -0.1126 2 C2 1.1685 2.0907 0.0021 C.ar 1 <0> -0.1133 3 C3 2.3784 1.4675 -0.0132 C.ar 1 <0> -0.1004 4 C4 2.4376 0.0638 -0.0212 C.ar 1 <0> -0.0638 5 C5 1.2328 -0.6834 -0.0132 C.ar 1 <0> -0.0486 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1053 7 C7 1.2882 -2.0871 -0.0199 C.ar 1 <0> -0.0959 8 C8 2.4933 -2.7201 -0.0339 C.ar 1 <0> -0.1272 9 C9 3.6860 -1.9952 -0.0414 C.ar 1 <0> 0.0826 10 C10 3.6712 -0.6146 -0.0366 C.ar 1 <0> 0.0895 11 O1 4.8376 0.0837 -0.0443 O.3 1 <0> -0.4858 12 O2 4.8751 -2.6556 -0.0544 O.3 1 <0> -0.4926 13 H1 -0.9634 1.8755 0.0259 H 1 <0> 0.1264 14 H2 1.1259 3.1698 0.0083 H 1 <0> 0.1264 15 H3 3.2884 2.0491 -0.0195 H 1 <0> 0.1317 16 H4 -0.9242 -0.5594 0.0082 H 1 <0> 0.1313 17 H5 0.3751 -2.6639 -0.0135 H 1 <0> 0.1357 18 H6 2.5270 -3.7995 -0.0389 H 1 <0> 0.1354 19 H7 5.1836 0.2812 0.8368 H 1 <0> 0.3931 20 H8 5.2112 -2.8430 -0.9416 H 1 <0> 0.3936 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 12 1 19 10 11 1 20 11 19 1 21 12 20 1 @MOLECULE ZINC30724499 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0219 1.4450 -0.1577 C.ar 1 <0> -0.1488 2 C2 1.1893 2.1064 0.1822 C.ar 1 <0> -0.1239 3 C3 2.3861 1.4230 0.2238 C.ar 1 <0> -0.1296 4 C4 2.4183 0.0576 -0.0787 C.ar 1 <0> -0.0148 5 C5 1.2341 -0.6035 -0.4213 C.ar 1 <0> -0.1309 6 C6 0.0455 0.0942 -0.4584 C.ar 1 <0> -0.1242 7 C7 3.6909 -0.6790 -0.0372 C.2 1 <0> -0.2006 8 C8 4.8030 -0.0815 0.4503 C.2 1 <0> 0.0598 9 C9 6.1024 -0.7472 0.3347 C.2 1 <0> 0.4987 10 O1 6.1826 -1.8445 -0.2031 O.co2 1 <0> -0.6644 11 O2 7.1088 -0.2065 0.7759 O.co2 1 <0> -0.6856 12 O3 4.7139 1.1369 1.0475 O.3 1 <0> -0.4731 13 H1 -0.9131 1.9850 -0.1842 H 1 <0> 0.1104 14 H2 1.1628 3.1607 0.4151 H 1 <0> 0.1130 15 H3 3.2962 1.9405 0.4888 H 1 <0> 0.1544 16 H4 1.2509 -1.6574 -0.6564 H 1 <0> 0.1179 17 H5 -0.8697 -0.4147 -0.7227 H 1 <0> 0.1131 18 H6 3.7377 -1.6966 -0.3957 H 1 <0> 0.1395 19 H7 5.5598 1.4827 1.3637 H 1 <0> 0.3890 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 2 14 7 18 1 15 8 9 1 16 8 12 1 17 9 10 2 18 9 11 1 19 12 19 1 @MOLECULE ZINC01529592 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1082 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1208 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0924 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1047 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1038 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1195 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1415 8 N1 4.1518 -0.9524 1.3379 N.2 1 <0> -0.5030 9 C8 4.3256 -2.1234 1.7391 C.1 1 <0> 0.2277 10 S1 4.5415 -3.5789 2.2377 S.2 1 <0> -0.0313 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1264 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1272 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1258 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1214 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1271 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0775 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1091 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 9 10 2 @MOLECULE ZINC08575056 29 30 0 0 0 SMALL USER_CHARGES 1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-thioxo-pyrimidin-4-one @ATOM 1 C1 -2.5333 2.7990 2.0875 C.2 1 <0> -0.2700 2 C2 -1.8613 2.3451 1.0076 C.2 1 <0> 0.1702 3 N1 -0.7415 1.5786 1.1795 N.pl3 1 <0> -0.4660 4 C3 -0.3061 1.2682 2.4141 C.2 1 <0> 0.5447 5 S1 1.0950 0.3015 2.5966 S.2 1 <0> -0.5609 6 N2 -0.9535 1.7114 3.5078 N.am 1 <0> -0.6193 7 H1 -0.5792 1.4554 4.5100 H 1 <0> 0.4757 8 C4 -2.0613 2.4695 3.3811 C.2 1 <0> 0.5358 9 O1 -2.6502 2.8675 4.3700 O.2 1 <0> -0.5022 10 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3105 11 H2 -0.0926 -0.0106 0.0463 H 1 <0> 0.1346 12 C6 1.4280 1.6432 -0.0028 C.3 1 <0> 0.0954 13 H3 2.1697 1.0095 0.5054 H 1 <0> 0.1262 14 C7 1.7181 1.9050 -1.4976 C.3 1 <0> 0.0636 15 H4 2.6326 1.4272 -1.8790 H 1 <0> 0.0890 16 C8 0.4184 1.4747 -2.2132 C.3 1 <0> 0.0538 17 H5 0.4374 0.4436 -2.5958 H 1 <0> 0.0979 18 O2 -0.6115 1.5872 -1.2069 O.3 1 <0> -0.3575 19 C9 0.1213 2.4109 -3.3863 C.3 1 <0> 0.0884 20 O3 -1.0167 1.9291 -4.1038 O.3 1 <0> -0.5968 21 O4 1.9775 3.2922 -1.7219 O.3 1 <0> -0.5802 22 O5 1.4993 2.8609 0.7418 O.3 1 <0> -0.5750 23 H6 -3.4191 3.4048 1.9660 H 1 <0> 0.1784 24 H7 -2.2061 2.5865 0.0130 H 1 <0> 0.1897 25 H8 -0.0864 3.4217 -3.0052 H 1 <0> 0.0629 26 H9 0.9914 2.4441 -4.0584 H 1 <0> 0.0607 27 H10 -1.3827 2.4755 -4.9856 H 1 <0> 0.4172 28 H11 2.2036 3.6524 -2.7363 H 1 <0> 0.4102 29 H12 2.4575 3.3929 0.8356 H 1 <0> 0.4227 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 1 7 3 10 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC08869285 29 30 0 0 0 SMALL USER_CHARGES 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-thioxo-pyrimidin-4-one @ATOM 1 C1 -0.8301 -0.5155 -3.5559 C.2 1 <0> -0.2603 2 C2 -0.2342 -0.0521 -2.4360 C.2 1 <0> 0.1508 3 N1 -0.6474 -0.5032 -1.2126 N.pl3 1 <0> -0.4849 4 C3 -1.6484 -1.3968 -1.1137 C.2 1 <0> 0.5286 5 S1 -2.1478 -1.9370 0.4322 S.2 1 <0> -0.5269 6 N2 -2.2630 -1.8717 -2.2129 N.am 1 <0> -0.6217 7 H1 -3.0795 -2.6022 -2.1142 H 1 <0> 0.4770 8 C4 -1.8822 -1.4557 -3.4377 C.2 1 <0> 0.5356 9 O1 -2.4377 -1.8848 -4.4329 O.2 1 <0> -0.4975 10 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2782 11 H2 -0.5868 -0.3585 0.8608 H 1 <0> 0.1854 12 C6 1.4796 -0.4507 0.0295 C.3 1 <0> 0.0962 13 H3 1.8764 -0.8386 -0.9203 H 1 <0> 0.0963 14 C7 2.1925 0.8037 0.6040 C.3 1 <0> 0.0662 15 H4 3.2777 0.8741 0.4386 H 1 <0> 0.0966 16 C8 1.3259 1.9371 -0.0002 C.3 1 <0> 0.0416 17 H5 1.5915 2.2046 -1.0336 H 1 <0> 0.0934 18 O2 -0.0173 1.4282 0.0099 O.3 1 <0> -0.3405 19 C9 1.4229 3.1971 0.8623 C.3 1 <0> 0.0829 20 O3 0.6584 4.2449 0.2626 O.3 1 <0> -0.5947 21 O4 2.1374 0.8186 2.0319 O.3 1 <0> -0.5733 22 O5 1.6549 -1.5756 0.8932 O.3 1 <0> -0.5645 23 H6 -0.5111 -0.1705 -4.5283 H 1 <0> 0.1798 24 H7 0.5670 0.6686 -2.5062 H 1 <0> 0.1797 25 H8 1.0290 2.9848 1.8672 H 1 <0> 0.0627 26 H9 2.4750 3.5087 0.9392 H 1 <0> 0.0599 27 H10 0.6084 5.2333 0.7427 H 1 <0> 0.4172 28 H11 2.5992 1.6454 2.5915 H 1 <0> 0.4144 29 H12 2.6535 -2.0179 1.0245 H 1 <0> 0.4218 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 1 7 3 10 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC03869608 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3960 0.0097 C.ar 1 <0> -0.0742 2 C2 1.1671 2.0979 0.0022 C.ar 1 <0> -0.1486 3 C3 2.3804 1.4191 -0.0135 C.ar 1 <0> 0.1215 4 C4 2.4049 0.0290 -0.0212 C.ar 1 <0> -0.1486 5 C5 1.2267 -0.6826 -0.0133 C.ar 1 <0> -0.0810 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0929 7 C7 -1.2587 -0.7585 0.0105 C.2 1 <0> -0.0096 8 C8 -1.2377 -2.1097 0.0030 C.2 1 <0> -0.2371 9 C9 -2.4921 -2.8604 0.0115 C.2 1 <0> 0.4229 10 O1 -3.5564 -2.2679 0.0252 O.2 1 <0> -0.4437 11 C10 -2.4691 -4.3344 0.0033 C.ar 1 <0> -0.2008 12 C11 -1.2487 -5.0176 -0.0066 C.ar 1 <0> -0.0413 13 C12 -1.2314 -6.3929 -0.0137 C.ar 1 <0> -0.1683 14 C13 -2.4251 -7.1091 -0.0115 C.ar 1 <0> 0.1570 15 C14 -3.6410 -6.4417 -0.0021 C.ar 1 <0> -0.1902 16 C15 -3.6716 -5.0578 0.0114 C.ar 1 <0> 0.1851 17 O2 -4.8599 -4.4032 0.0267 O.3 1 <0> -0.4787 18 O3 -2.3991 -8.4660 -0.0190 O.3 1 <0> -0.4960 19 O4 3.5451 2.1161 -0.0218 O.3 1 <0> -0.4984 20 H1 -0.9588 1.9241 0.0260 H 1 <0> 0.1345 21 H2 1.1536 3.1778 0.0081 H 1 <0> 0.1345 22 H3 3.3501 -0.4934 -0.0338 H 1 <0> 0.1340 23 H4 1.2469 -1.7624 -0.0197 H 1 <0> 0.1328 24 H5 -2.2023 -0.2332 0.0227 H 1 <0> 0.1368 25 H6 -0.2941 -2.6350 -0.0092 H 1 <0> 0.1335 26 H7 -0.3205 -4.4656 -0.0091 H 1 <0> 0.1408 27 H8 -0.2883 -6.9191 -0.0214 H 1 <0> 0.1395 28 H9 -4.5643 -7.0020 -0.0012 H 1 <0> 0.1425 29 H10 -5.2131 -4.2087 -0.8522 H 1 <0> 0.3992 30 H11 -2.3871 -8.8640 0.8622 H 1 <0> 0.3998 31 H12 3.8915 2.3136 0.8592 H 1 <0> 0.3952 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 26 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 28 1 29 16 17 1 30 17 29 1 31 18 30 1 32 19 31 1 @MOLECULE ZINC01529576 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2229 -3.8094 1.1779 C.3 1 <0> -0.1442 2 C2 1.3297 -2.6457 0.7432 C.3 1 <0> -0.1222 3 C3 -0.1117 -3.0853 0.7597 C.2 1 <0> 0.4536 4 O1 -0.3954 -4.2137 1.0857 O.2 1 <0> -0.5005 5 O2 -1.0803 -2.2234 0.4123 O.3 1 <0> -0.3248 6 C4 -2.4167 -2.7282 0.3797 C.3 1 <0> 0.1051 7 H1 -3.1010 -1.9270 0.1005 H 1 <0> 0.1350 8 C5 -2.7941 -3.2623 1.7628 C.3 1 <0> -0.2293 9 C6 -2.7631 -2.1349 2.7623 C.2 1 <0> 0.4924 10 O3 -2.5704 -0.9914 2.3857 O.co2 1 <0> -0.6866 11 O4 -2.9307 -2.3662 3.9476 O.co2 1 <0> -0.6837 12 C7 -2.5098 -3.8591 -0.6466 C.3 1 <0> -0.0524 13 N1 -2.3294 -3.3107 -1.9974 N.4 1 <0> -0.2680 14 C8 -1.0265 -2.6377 -2.0826 C.3 1 <0> -0.0569 15 C9 -2.3823 -4.4015 -2.9799 C.3 1 <0> -0.0431 16 C10 -3.3991 -2.3445 -2.2805 C.3 1 <0> -0.0530 17 H2 3.2654 -3.4914 1.1659 H 1 <0> 0.0727 18 H3 1.9494 -4.1204 2.1861 H 1 <0> 0.0689 19 H4 2.0901 -4.6455 0.4912 H 1 <0> 0.0604 20 H5 1.4624 -1.8097 1.4299 H 1 <0> 0.1144 21 H6 1.6032 -2.3347 -0.2650 H 1 <0> 0.1017 22 H7 -3.7968 -3.6883 1.7267 H 1 <0> 0.0793 23 H8 -2.0828 -4.0323 2.0615 H 1 <0> 0.1007 24 H9 -1.7319 -4.5960 -0.4468 H 1 <0> 0.1445 25 H10 -3.4879 -4.3349 -0.5753 H 1 <0> 0.1395 26 H11 -0.2489 -3.3021 -1.7057 H 1 <0> 0.1072 27 H12 -0.8157 -2.3843 -3.1216 H 1 <0> 0.1181 28 H13 -1.0480 -1.7272 -1.4838 H 1 <0> 0.1449 29 H14 -3.3491 -4.9009 -2.9166 H 1 <0> 0.1192 30 H15 -2.2484 -3.9946 -3.9821 H 1 <0> 0.1197 31 H16 -1.5886 -5.1185 -2.7698 H 1 <0> 0.1168 32 H17 -3.3599 -1.5351 -1.5515 H 1 <0> 0.1288 33 H18 -3.2652 -1.9375 -3.2827 H 1 <0> 0.1212 34 H19 -4.3659 -2.8439 -2.2172 H 1 <0> 0.1209 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 22 1 16 8 23 1 17 9 10 2 18 9 11 1 19 12 13 1 20 12 24 1 21 12 25 1 22 13 14 1 23 13 15 1 24 13 16 1 25 14 26 1 26 14 27 1 27 14 28 1 28 15 29 1 29 15 30 1 30 15 31 1 31 16 32 1 32 16 33 1 33 16 34 1 @MOLECULE ZINC06661419 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3878 0.0097 C.2 1 <0> -0.1977 2 C2 1.1323 2.1138 0.0026 C.2 1 <0> -0.0381 3 C3 2.3808 1.4540 -0.0129 C.2 1 <0> -0.3328 4 C4 3.5731 2.1821 -0.0199 C.2 1 <0> 0.3196 5 N1 3.5402 3.5230 -0.0119 N.pl3 1 <0> -0.5383 6 O1 4.7487 4.2610 -0.0190 O.3 1 <0> -0.3164 7 C5 2.3979 -0.0144 -0.0210 C.2 1 <0> 0.4182 8 O2 3.4568 -0.6268 -0.0340 O.2 1 <0> -0.5253 9 C6 1.1715 -0.7008 -0.0129 C.2 1 <0> -0.2473 10 C7 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0249 11 H1 -0.9661 1.9025 0.0261 H 1 <0> 0.1190 12 H2 1.0905 3.1929 0.0085 H 1 <0> 0.1068 13 H3 4.5214 1.6653 -0.0318 H 1 <0> 0.1780 14 H4 2.6885 3.9872 -0.0013 H 1 <0> 0.4221 15 H5 4.6240 5.2199 -0.0124 H 1 <0> 0.4068 16 H6 1.1568 -1.7807 -0.0190 H 1 <0> 0.1307 17 H7 -0.9332 -0.5440 0.0081 H 1 <0> 0.1197 @BOND 1 1 10 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 13 1 10 5 6 1 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 16 1 17 10 17 1 @MOLECULE ZINC08869287 29 30 0 0 0 SMALL USER_CHARGES 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-thioxo-pyrimidin-4-one @ATOM 1 C1 0.9181 2.7818 0.9444 C.2 1 <0> -0.2613 2 C2 -0.2304 2.0713 0.9422 C.2 1 <0> 0.1563 3 N1 -1.2006 2.3549 0.0206 N.pl3 1 <0> -0.4752 4 C3 -1.0173 3.3280 -0.8903 C.2 1 <0> 0.5319 5 S1 -2.2475 3.6546 -2.0353 S.2 1 <0> -0.5281 6 N2 0.1171 4.0520 -0.9106 N.am 1 <0> -0.6203 7 H1 0.2487 4.8473 -1.6591 H 1 <0> 0.4781 8 C4 1.0957 3.8069 -0.0159 C.2 1 <0> 0.5358 9 O1 2.1229 4.4609 -0.0340 O.2 1 <0> -0.4959 10 C5 -2.4489 1.5881 0.0219 C.3 1 <0> 0.2778 11 H2 -2.9847 1.9117 -0.8826 H 1 <0> 0.1764 12 C6 -3.2023 1.7741 1.3636 C.3 1 <0> 0.0968 13 H3 -2.5764 1.9856 2.2431 H 1 <0> 0.0930 14 C7 -4.0564 0.4828 1.4357 C.3 1 <0> 0.0687 15 H4 -5.1261 0.6265 1.2232 H 1 <0> 0.0988 16 C8 -3.3431 -0.4974 0.4843 C.3 1 <0> 0.0543 17 H5 -3.9625 -0.7754 -0.3812 H 1 <0> 0.0985 18 O2 -2.1752 0.1711 -0.0210 O.3 1 <0> -0.3541 19 C9 -2.9316 -1.7574 1.2484 C.3 1 <0> 0.0920 20 O3 -2.3613 -2.7009 0.3391 O.3 1 <0> -0.5956 21 O4 -4.0750 -0.0364 2.7669 O.3 1 <0> -0.5938 22 O5 -4.0322 2.9369 1.3255 O.3 1 <0> -0.5789 23 H6 1.6905 2.5711 1.6693 H 1 <0> 0.1809 24 H7 -0.3839 1.2858 1.6673 H 1 <0> 0.1848 25 H8 -2.1899 -1.4943 2.0169 H 1 <0> 0.0590 26 H9 -3.8164 -2.2001 1.7291 H 1 <0> 0.0593 27 H10 -2.0044 -3.6738 0.7080 H 1 <0> 0.4160 28 H11 -4.6386 -0.9539 2.9916 H 1 <0> 0.4190 29 H12 -4.6360 3.2107 2.2033 H 1 <0> 0.4257 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 1 7 3 10 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC01529568 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1197 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1358 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1255 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1362 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0847 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1339 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0946 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0176 9 H1 -0.9477 -1.5255 -1.9784 H 1 <0> 0.1582 10 C9 -2.9739 -1.9006 -1.4231 C.2 1 <0> 0.4936 11 O1 -4.0718 -1.4045 -1.5626 O.2 1 <0> -0.5232 12 N1 -2.8519 -3.2332 -1.2631 N.am 1 <0> -0.6661 13 C10 -4.0455 -4.0826 -1.2576 C.3 1 <0> 0.0715 14 H2 -4.7812 -3.6800 -1.9539 H 1 <0> 0.0943 15 C11 -3.6636 -5.5017 -1.6833 C.3 1 <0> -0.1121 16 C12 -3.1841 -5.4867 -3.1361 C.3 1 <0> -0.1302 17 C13 -2.8022 -6.9058 -3.5618 C.3 1 <0> 0.0896 18 N2 -2.3431 -6.8914 -4.9530 N.pl3 1 <0> -0.6935 19 C14 -1.9464 -8.0542 -5.5543 C.cat 1 <0> 0.7401 20 N3 -1.5290 -8.0412 -6.8191 N.pl3 1 <0> -0.7972 21 N4 -1.9775 -9.1995 -4.8751 N.pl3 1 <0> -0.7920 22 C15 -4.6324 -4.1153 0.1301 C.2 1 <0> 0.4859 23 O2 -5.8331 -4.2645 0.2808 O.co2 1 <0> -0.6715 24 O3 -3.9067 -3.9924 1.1020 O.co2 1 <0> -0.6812 25 N5 -2.0597 0.2543 -2.0756 N.4 1 <0> -0.6211 26 O4 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4985 27 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1297 28 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1384 29 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1378 30 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1353 31 H7 -1.1460 -1.7274 0.5180 H 1 <0> 0.1315 32 H8 -2.0553 -0.1973 0.5352 H 1 <0> 0.1095 33 H9 -1.9738 -3.6299 -1.1515 H 1 <0> 0.3997 34 H10 -2.8643 -5.8711 -1.0407 H 1 <0> 0.0787 35 H11 -4.5323 -6.1540 -1.5940 H 1 <0> 0.0939 36 H12 -3.9834 -5.1173 -3.7787 H 1 <0> 0.0820 37 H13 -2.3154 -4.8344 -3.2254 H 1 <0> 0.0732 38 H14 -2.0029 -7.2752 -2.9193 H 1 <0> 0.0944 39 H15 -3.6709 -7.5581 -3.4726 H 1 <0> 0.0966 40 H16 -2.3205 -6.0573 -5.4476 H 1 <0> 0.4332 41 H17 -1.5064 -7.2071 -7.3138 H 1 <0> 0.4395 42 H18 -2.2814 -9.2090 -3.9540 H 1 <0> 0.4415 43 H19 -1.6961 -10.0241 -5.3015 H 1 <0> 0.4405 44 H20 -1.2376 0.8393 -2.0794 H 1 <0> 0.4361 45 H21 -2.3582 0.0876 -3.0249 H 1 <0> 0.4371 46 H22 3.8951 2.3001 0.8601 H 1 <0> 0.4031 47 H23 -1.2477 -8.8657 -7.2455 H 1 <0> 0.4407 48 H24 -2.7987 0.7159 -1.5668 H 1 <0> 0.4429 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 25 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 33 1 23 13 14 1 24 13 15 1 25 13 22 1 26 15 16 1 27 15 34 1 28 15 35 1 29 16 17 1 30 16 36 1 31 16 37 1 32 17 18 1 33 17 38 1 34 17 39 1 35 18 19 1 36 18 40 1 37 19 20 2 38 19 21 1 39 20 41 1 40 20 47 1 41 21 42 1 42 21 43 1 43 22 23 2 44 22 24 1 45 25 44 1 46 25 45 1 47 25 48 1 48 26 46 1 @MOLECULE ZINC08869288 29 30 0 0 0 SMALL USER_CHARGES 1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-thioxo-pyrimidin-4-one @ATOM 1 C1 -2.2857 -1.9533 -2.1746 C.2 1 <0> -0.2654 2 C2 -1.8073 -0.7774 -1.7137 C.2 1 <0> 0.1562 3 N1 -2.6775 0.1841 -1.2786 N.pl3 1 <0> -0.4757 4 C3 -4.0052 -0.0325 -1.3005 C.2 1 <0> 0.5442 5 S1 -5.0686 1.1879 -0.7430 S.2 1 <0> -0.5553 6 N2 -4.5095 -1.1930 -1.7594 N.am 1 <0> -0.6211 7 H1 -5.5980 -1.3504 -1.7782 H 1 <0> 0.4750 8 C4 -3.6853 -2.1661 -2.1973 C.2 1 <0> 0.5365 9 O1 -4.1404 -3.2181 -2.6088 O.2 1 <0> -0.5031 10 C5 -2.1586 1.4594 -0.7782 C.3 1 <0> 0.3020 11 H2 -2.7755 2.2570 -1.2178 H 1 <0> 0.1663 12 C6 -2.1518 1.4540 0.7628 C.3 1 <0> 0.1059 13 H3 -2.8157 2.2002 1.2237 H 1 <0> 0.1139 14 C7 -0.6562 1.5969 1.1361 C.3 1 <0> 0.0691 15 H4 -0.3432 1.0938 2.0629 H 1 <0> 0.0930 16 C8 0.0488 1.1275 -0.1619 C.3 1 <0> 0.0312 17 H5 0.1494 0.0370 -0.2650 H 1 <0> 0.0930 18 O2 -0.7968 1.6414 -1.2133 O.3 1 <0> -0.3325 19 C9 1.4534 1.7263 -0.2589 C.3 1 <0> 0.0853 20 O3 2.1044 1.2267 -1.4288 O.3 1 <0> -0.5970 21 O4 -0.3309 2.9571 1.4298 O.3 1 <0> -0.5848 22 O5 -2.6761 0.2215 1.2609 O.3 1 <0> -0.5838 23 H6 -1.6097 -2.7208 -2.5215 H 1 <0> 0.1771 24 H7 -0.7428 -0.5972 -1.6886 H 1 <0> 0.1831 25 H8 1.3814 2.8223 -0.3191 H 1 <0> 0.0640 26 H9 2.0341 1.4454 0.6321 H 1 <0> 0.0618 27 H10 3.1291 1.5476 -1.6674 H 1 <0> 0.4198 28 H11 0.6967 3.2278 1.7139 H 1 <0> 0.4159 29 H12 -2.7428 0.0505 2.3455 H 1 <0> 0.4255 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 1 7 3 10 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC03869607 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3610 1.0710 0.3258 C.ar 1 <0> -0.0818 2 C2 1.4720 1.6674 0.8777 C.ar 1 <0> -0.1515 3 C3 2.1445 1.0529 1.9281 C.ar 1 <0> 0.1163 4 C4 1.6989 -0.1661 2.4269 C.ar 1 <0> -0.1488 5 C5 0.5887 -0.7708 1.8826 C.ar 1 <0> -0.0450 6 C6 -0.0919 -0.1565 0.8244 C.ar 1 <0> -0.0830 7 C7 -1.2776 -0.7975 0.2394 C.2 1 <0> -0.0143 8 C8 -1.2410 -2.1054 -0.0989 C.2 1 <0> -0.2339 9 C9 0.0339 -2.8206 -0.1156 C.2 1 <0> 0.4114 10 O1 1.0753 -2.2135 0.0603 O.2 1 <0> -0.4216 11 C10 0.0593 -4.2766 -0.3454 C.ar 1 <0> -0.2007 12 C11 -1.1342 -4.9756 -0.5535 C.ar 1 <0> -0.0428 13 C12 -1.1064 -6.3339 -0.7680 C.ar 1 <0> -0.1686 14 C13 0.1063 -7.0173 -0.7785 C.ar 1 <0> 0.1557 15 C14 1.2958 -6.3341 -0.5728 C.ar 1 <0> -0.1908 16 C15 1.2815 -4.9661 -0.3620 C.ar 1 <0> 0.1841 17 O2 2.4444 -4.2951 -0.1667 O.3 1 <0> -0.4773 18 O3 0.1248 -8.3577 -0.9905 O.3 1 <0> -0.4964 19 O4 3.2400 1.6448 2.4681 O.3 1 <0> -0.4996 20 H1 -0.1631 1.5512 -0.4873 H 1 <0> 0.1273 21 H2 1.8222 2.6143 0.4939 H 1 <0> 0.1290 22 H3 2.2251 -0.6394 3.2427 H 1 <0> 0.1273 23 H4 0.2437 -1.7179 2.2705 H 1 <0> 0.1173 24 H5 -2.1784 -0.2235 0.0799 H 1 <0> 0.1390 25 H6 -2.1535 -2.6221 -0.3570 H 1 <0> 0.1386 26 H7 -2.0771 -4.4490 -0.5454 H 1 <0> 0.1415 27 H8 -2.0288 -6.8722 -0.9286 H 1 <0> 0.1389 28 H9 2.2340 -6.8691 -0.5812 H 1 <0> 0.1415 29 H10 2.7152 -4.2390 0.7599 H 1 <0> 0.3978 30 H11 0.2007 -8.6077 -1.9215 H 1 <0> 0.3996 31 H12 3.0427 2.2416 3.2030 H 1 <0> 0.3908 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 26 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 28 1 29 16 17 1 30 17 29 1 31 18 30 1 32 19 31 1 @MOLECULE ZINC01529497 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1191 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1191 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1186 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1205 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.0933 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1836 7 C7 -4.2410 -4.6445 0.0176 C.2 1 <0> 0.4880 8 O1 -5.1783 -3.8649 0.0307 O.co2 1 <0> -0.7000 9 O2 -4.4475 -5.8461 0.0131 O.co2 1 <0> -0.7131 10 C8 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1186 11 C9 1.3960 3.5852 0.0080 C.3 1 <0> -0.1205 12 C10 2.8313 4.1148 -0.0029 C.3 1 <0> -0.0933 13 C11 2.8106 5.6446 0.0055 C.3 1 <0> -0.1836 14 C12 4.2244 6.1662 -0.0052 C.2 1 <0> 0.4880 15 O3 5.1617 5.3866 -0.0183 O.co2 1 <0> -0.7000 16 O4 4.4309 7.3678 -0.0007 O.co2 1 <0> -0.7131 17 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0579 18 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0579 19 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0579 20 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0579 21 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0584 22 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0584 23 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0533 24 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0534 25 H9 -3.3581 -2.2415 0.9121 H 1 <0> 0.0565 26 H10 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0565 27 H11 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0539 28 H12 -2.3000 -4.4840 0.8900 H 1 <0> 0.0539 29 H13 1.9439 1.6943 0.8826 H 1 <0> 0.0584 30 H14 1.9269 1.7038 -0.8972 H 1 <0> 0.0584 31 H15 0.8688 3.9463 -0.8751 H 1 <0> 0.0534 32 H16 0.8858 3.9367 0.9048 H 1 <0> 0.0534 33 H17 3.3585 3.7537 0.8802 H 1 <0> 0.0565 34 H18 3.3415 3.7632 -0.8997 H 1 <0> 0.0565 35 H19 2.2834 6.0057 -0.8775 H 1 <0> 0.0539 36 H20 2.3004 5.9961 0.9023 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 10 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 27 1 19 6 28 1 20 7 8 2 21 7 9 1 22 10 11 1 23 10 29 1 24 10 30 1 25 11 12 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 12 34 1 31 13 14 1 32 13 35 1 33 13 36 1 34 14 15 2 35 14 16 1 @MOLECULE ZINC06661419 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0056 1.3625 -0.3665 C.2 1 <0> -0.2178 2 C2 1.1368 2.0852 -0.1533 C.2 1 <0> -0.0027 3 C3 2.3988 1.4569 -0.2362 C.2 1 <0> -0.3453 4 C4 3.5731 2.1821 -0.0199 C.2 1 <0> 0.3232 5 N1 4.7495 1.5435 0.0667 N.pl3 1 <0> -0.5038 6 O1 5.9519 2.2847 0.1663 O.3 1 <0> -0.3290 7 C5 2.4492 0.0241 -0.5542 C.2 1 <0> 0.4038 8 O2 3.5206 -0.5605 -0.6356 O.2 1 <0> -0.5587 9 C6 1.2398 -0.6610 -0.7626 C.2 1 <0> -0.2656 10 C7 0.0560 0.0044 -0.6679 C.2 1 <0> -0.0123 11 H1 -0.9545 1.8520 -0.2962 H 1 <0> 0.1206 12 H2 1.0706 3.1379 0.0788 H 1 <0> 0.1231 13 H3 3.5338 3.2570 0.0776 H 1 <0> 0.1710 14 H4 4.7765 0.5739 0.0610 H 1 <0> 0.4387 15 H5 6.7473 1.7379 0.2239 H 1 <0> 0.4102 16 H6 1.2497 -1.7149 -0.9982 H 1 <0> 0.1265 17 H7 -0.8659 -0.5341 -0.8303 H 1 <0> 0.1182 @BOND 1 1 10 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 13 1 10 5 6 1 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 16 1 17 10 17 1 @MOLECULE ZINC18286013 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3066 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.1970 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5333 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6587 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5246 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6177 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5039 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8149 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2916 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1095 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> -0.1905 12 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0850 13 H2 6.2864 0.7214 0.9741 H 1 <0> 0.0834 14 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0924 15 H3 5.9566 3.0441 -0.9339 H 1 <0> 0.0926 16 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3423 17 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.0847 18 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.5670 19 O4 6.6574 2.7129 1.4379 O.3 1 <0> -0.5574 20 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1573 21 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1759 22 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4153 23 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4135 24 H8 4.2766 2.5821 1.9942 H 1 <0> 0.0956 25 H9 4.0926 0.8265 1.6864 H 1 <0> 0.0978 26 H10 7.8006 1.3032 -1.0742 H 1 <0> 0.0674 27 H11 6.5461 0.0768 -1.3746 H 1 <0> 0.0616 28 H12 7.4155 0.9773 -3.4090 H 1 <0> 0.3840 29 H13 6.6942 2.6209 2.3999 H 1 <0> 0.3871 @BOND 1 1 7 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 22 1 13 8 23 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 19 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @MOLECULE ZINC01529480 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0448 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0579 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1459 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4921 5 O1 -1.8681 -1.0702 -0.9781 O.co2 1 <0> -0.6612 6 O2 -2.0991 -0.4032 1.0122 O.co2 1 <0> -0.6253 7 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6135 8 Cl1 1.6728 2.1498 -0.0024 Cl 1 <0> -0.1775 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1162 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1400 11 H4 0.7033 -1.4867 -1.2121 H 1 <0> 0.4371 12 H5 0.2017 -0.1436 -2.0240 H 1 <0> 0.4331 13 H6 1.6363 -0.1286 -1.2138 H 1 <0> 0.4158 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE ZINC01529479 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0464 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0567 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1453 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4896 5 O1 -1.9937 -0.7310 -1.0388 O.co2 1 <0> -0.6249 6 O2 -1.9736 -0.7424 1.0729 O.co2 1 <0> -0.6578 7 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6149 8 Cl1 1.6728 2.1498 -0.0024 Cl 1 <0> -0.1766 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1367 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1191 11 H4 1.6592 -0.1414 1.1850 H 1 <0> 0.4164 12 H5 0.2403 -0.1653 2.0223 H 1 <0> 0.4347 13 H6 0.7263 -1.4996 1.1866 H 1 <0> 0.4355 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE ZINC01529471 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3835 0.0096 C.ar 1 <0> 0.1594 2 C2 1.1764 2.0920 0.0021 C.ar 1 <0> -0.0427 3 C3 2.3825 1.4141 -0.0131 C.ar 1 <0> -0.0040 4 C4 2.3995 0.0298 -0.0212 C.ar 1 <0> -0.0216 5 C5 1.2100 -0.6787 -0.0141 C.ar 1 <0> -0.0040 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0426 7 Cl1 -1.4891 -0.8929 0.0121 Cl 1 <0> 0.0011 8 Cl2 1.2341 -2.4145 -0.0248 Cl 1 <0> 0.0026 9 Cl3 3.9139 -0.8187 -0.0407 Cl 1 <0> 0.0025 10 Cl4 3.8755 2.3000 -0.0226 Cl 1 <0> 0.0025 11 Cl5 1.1557 3.8278 0.0110 Cl 1 <0> 0.0011 12 O1 -1.2028 2.0480 0.0302 O.3 1 <0> -0.4608 13 H1 -1.5332 2.2355 0.9194 H 1 <0> 0.4066 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 12 13 1 @MOLECULE ZINC04655402 54 54 0 0 0 SMALL USER_CHARGES 4-(3-tetradeca-2,5,8-trienyloxiran-2-yl)butanoic acid @ATOM 1 C1 9.3411 1.7035 -5.5709 C.3 1 <0> -0.1536 2 C2 8.7046 2.9761 -5.0086 C.3 1 <0> -0.1265 3 C3 8.1503 2.6944 -3.6106 C.3 1 <0> -0.1207 4 C4 7.5138 3.9670 -3.0484 C.3 1 <0> -0.1151 5 C5 6.9596 3.6853 -1.6504 C.3 1 <0> -0.1008 6 C6 6.3326 4.9388 -1.0966 C.2 1 <0> -0.1635 7 C7 5.1026 4.9122 -0.6466 C.2 1 <0> -0.1485 8 C8 4.3751 3.5986 -0.5192 C.3 1 <0> -0.0840 9 C9 3.8345 3.4575 0.8804 C.2 1 <0> -0.1550 10 C10 2.5611 3.2151 1.0694 C.2 1 <0> -0.1470 11 C11 1.6629 2.9425 -0.1096 C.3 1 <0> -0.0869 12 C12 0.8630 1.6914 0.1470 C.2 1 <0> -0.1506 13 C13 -0.4432 1.7178 0.0508 C.2 1 <0> -0.1520 14 C14 -1.1355 2.9499 -0.4723 C.3 1 <0> -0.0897 15 C15 -2.0602 2.5634 -1.6283 C.3 1 <0> -0.0140 16 H1 -1.7633 1.6822 -2.1971 H 1 <0> 0.1204 17 C16 -2.7717 3.6905 -2.3796 C.3 1 <0> 0.0036 18 H2 -2.9481 3.5572 -3.4469 H 1 <0> 0.1245 19 O1 -3.4578 2.8202 -1.4775 O.3 1 <0> -0.3556 20 C17 -2.5101 5.1274 -1.9236 C.3 1 <0> -0.1091 21 C18 -3.2108 6.0998 -2.8746 C.3 1 <0> -0.0966 22 C19 -2.9492 7.5366 -2.4186 C.3 1 <0> -0.1577 23 C20 -3.6394 8.4944 -3.3553 C.2 1 <0> 0.4576 24 O2 -4.2753 8.0712 -4.2914 O.co2 1 <0> -0.6418 25 H3 9.7359 1.9042 -6.5668 H 1 <0> 0.0528 26 H4 10.1517 1.3829 -4.9165 H 1 <0> 0.0523 27 H5 8.5891 0.9166 -5.6299 H 1 <0> 0.0534 28 H6 7.8939 3.2966 -5.6631 H 1 <0> 0.0617 29 H7 9.4566 3.7629 -4.9496 H 1 <0> 0.0601 30 H8 8.9609 2.3739 -2.9562 H 1 <0> 0.0600 31 H9 7.3983 1.9075 -3.6697 H 1 <0> 0.0612 32 H10 6.7032 4.2875 -3.7028 H 1 <0> 0.0635 33 H11 8.2658 4.7538 -2.9893 H 1 <0> 0.0610 34 H12 7.7702 3.3648 -0.9960 H 1 <0> 0.0664 35 H13 6.2076 2.8984 -1.7094 H 1 <0> 0.0756 36 H14 6.8974 5.8590 -1.0707 H 1 <0> 0.1081 37 H15 4.6100 5.8317 -0.3669 H 1 <0> 0.1103 38 H16 5.0642 2.7800 -0.7268 H 1 <0> 0.0823 39 H17 3.5507 3.5693 -1.2317 H 1 <0> 0.0852 40 H18 4.4969 3.5562 1.7277 H 1 <0> 0.1082 41 H19 2.1549 3.2106 2.0701 H 1 <0> 0.1097 42 H20 2.2695 2.8087 -1.0052 H 1 <0> 0.0849 43 H21 0.9851 3.7842 -0.2522 H 1 <0> 0.0877 44 H22 1.3666 0.7729 0.4101 H 1 <0> 0.1097 45 H23 -1.0237 0.8549 0.3422 H 1 <0> 0.1106 46 H24 -1.7224 3.4036 0.3264 H 1 <0> 0.0827 47 H25 -0.3905 3.6629 -0.8256 H 1 <0> 0.0950 48 H26 -2.8970 5.2643 -0.9139 H 1 <0> 0.0699 49 H27 -1.4375 5.3213 -1.9311 H 1 <0> 0.0764 50 H28 -2.8238 5.9628 -3.8843 H 1 <0> 0.0637 51 H29 -4.2834 5.9058 -2.8671 H 1 <0> 0.0624 52 H30 -3.3362 7.6736 -1.4089 H 1 <0> 0.0626 53 H31 -1.8766 7.7306 -2.4261 H 1 <0> 0.0634 54 O3 -3.5477 9.8177 -3.1495 O.co2 1 <0> -0.7783 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 1 36 14 46 1 37 14 47 1 38 15 16 1 39 15 19 1 40 15 17 1 41 17 18 1 42 17 19 1 43 17 20 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC01529463 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5303 0.0105 C.3 1 <0> -0.1361 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1151 3 C3 0.6328 -0.4619 -1.2926 C.3 1 <0> -0.1001 4 C4 0.8731 -1.9684 -1.2988 C.3 1 <0> -0.1138 5 C5 1.7995 -2.3256 -0.1309 C.3 1 <0> -0.0334 6 H1 2.7343 -1.7688 -0.2207 H 1 <0> 0.0840 7 C6 2.0841 -3.8062 -0.1867 C.ar 1 <0> -0.0840 8 C7 3.0144 -4.2482 -1.1173 C.ar 1 <0> -0.1039 9 C8 3.3184 -5.5874 -1.2234 C.ar 1 <0> -0.1106 10 C9 2.6875 -6.5027 -0.3936 C.ar 1 <0> 0.1186 11 C10 1.7611 -6.0609 0.5365 C.ar 1 <0> -0.1288 12 C11 1.4579 -4.7092 0.6425 C.ar 1 <0> -0.0640 13 C12 0.4457 -4.2979 1.6786 C.3 1 <0> -0.0791 14 C13 -0.0763 -2.8859 1.4014 C.3 1 <0> -0.1224 15 C14 1.1187 -1.9637 1.1820 C.3 1 <0> -0.0795 16 H2 1.8390 -2.1619 1.9872 H 1 <0> 0.0764 17 C15 0.7485 -0.4924 1.2529 C.3 1 <0> -0.0638 18 H3 1.6414 0.1232 1.4399 H 1 <0> 0.0924 19 C16 -0.3110 -0.3000 2.3715 C.3 1 <0> -0.1170 20 C17 -1.6752 -0.4711 1.6729 C.3 1 <0> -0.1875 21 C18 -1.4134 -0.5014 0.1789 C.2 1 <0> 0.3854 22 O1 -2.1763 -0.8491 -0.6869 O.2 1 <0> -0.4386 23 O2 2.9762 -7.8272 -0.4924 O.3 1 <0> -0.7142 24 S1 4.1225 -8.2792 0.4010 S.o2 1 <0> 2.7556 25 O3 4.5364 -9.5904 -0.0739 O.2 1 <0> -1.0622 26 O4 5.1814 -7.2916 0.2616 O.2 1 <0> -1.0785 27 O5 3.6041 -8.3320 1.7591 O.3 1 <0> -1.0784 28 H4 1.0039 1.9076 0.0027 H 1 <0> 0.0693 29 H5 -0.5459 1.8914 -0.8726 H 1 <0> 0.0582 30 H6 -0.5289 1.8818 0.9073 H 1 <0> 0.0610 31 H7 -0.0245 -0.2008 -2.1234 H 1 <0> 0.0674 32 H8 1.5871 0.0517 -1.4248 H 1 <0> 0.0698 33 H9 -0.0735 -2.4963 -1.2008 H 1 <0> 0.0677 34 H10 1.3486 -2.2556 -2.2395 H 1 <0> 0.0690 35 H11 3.5050 -3.5342 -1.7643 H 1 <0> 0.1269 36 H12 4.0436 -5.9250 -1.9504 H 1 <0> 0.1337 37 H13 1.2711 -6.7729 1.1829 H 1 <0> 0.1355 38 H14 -0.3888 -4.9976 1.6628 H 1 <0> 0.0759 39 H15 0.9122 -4.3174 2.6635 H 1 <0> 0.0795 40 H16 -0.7133 -2.9024 0.5188 H 1 <0> 0.0650 41 H17 -0.6575 -2.5583 2.2641 H 1 <0> 0.0756 42 H18 -0.1846 -1.0387 3.1645 H 1 <0> 0.0813 43 H19 -0.2322 0.7034 2.8038 H 1 <0> 0.0710 44 H20 -2.1492 -1.3998 1.9891 H 1 <0> 0.0963 45 H21 -2.3281 0.3703 1.9178 H 1 <0> 0.0958 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 35 1 21 9 10 ar 22 9 36 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 37 1 27 12 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 40 1 33 14 41 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 2 45 23 24 1 46 24 25 2 47 24 26 2 48 24 27 1 @MOLECULE ZINC04655403 54 54 0 0 0 SMALL USER_CHARGES 4-(3-tetradeca-2,5,8-trienyloxiran-2-yl)butanoic acid @ATOM 1 C1 11.1745 6.4379 -2.0493 C.3 1 <0> -0.1538 2 C2 10.9748 4.9526 -1.7417 C.3 1 <0> -0.1262 3 C3 10.0974 4.3210 -2.8245 C.3 1 <0> -0.1212 4 C4 9.8977 2.8356 -2.5169 C.3 1 <0> -0.1147 5 C5 9.0204 2.2041 -3.5996 C.3 1 <0> -0.1016 6 C6 8.8236 0.7410 -3.2966 C.2 1 <0> -0.1625 7 C7 7.6142 0.2407 -3.2398 C.2 1 <0> -0.1489 8 C8 6.4314 1.0807 -3.6479 C.3 1 <0> -0.0846 9 C9 5.6190 0.3378 -4.6771 C.2 1 <0> -0.1552 10 C10 4.3358 0.1527 -4.4896 C.2 1 <0> -0.1469 11 C11 3.6398 0.8188 -3.3307 C.3 1 <0> -0.0861 12 C12 2.4344 1.5706 -3.8335 C.2 1 <0> -0.1506 13 C13 1.2567 1.3494 -3.3042 C.2 1 <0> -0.1521 14 C14 1.1306 0.4681 -2.0883 C.3 1 <0> -0.0903 15 C15 0.3484 1.2077 -1.0011 C.3 1 <0> -0.0131 16 H1 -0.3674 1.9498 -1.3548 H 1 <0> 0.1209 17 C16 0.0071 0.4412 0.2783 C.3 1 <0> 0.0041 18 H2 0.3379 -0.5947 0.3532 H 1 <0> 0.1235 19 O1 1.0094 1.4591 0.2406 O.3 1 <0> -0.3543 20 C17 -1.3151 0.7680 0.9753 C.3 1 <0> -0.1102 21 C18 -1.5036 -0.1638 2.1741 C.3 1 <0> -0.0965 22 C19 -2.8258 0.1629 2.8711 C.3 1 <0> -0.1581 23 C20 -3.0114 -0.7549 4.0518 C.2 1 <0> 0.4575 24 O2 -2.1723 -1.5852 4.3095 O.co2 1 <0> -0.6418 25 H3 11.6601 6.5460 -3.0192 H 1 <0> 0.0525 26 H4 10.2063 6.9381 -2.0699 H 1 <0> 0.0538 27 H5 11.7996 6.8879 -1.2780 H 1 <0> 0.0529 28 H6 10.4893 4.8444 -0.7718 H 1 <0> 0.0614 29 H7 11.9430 4.4524 -1.7211 H 1 <0> 0.0599 30 H8 10.5830 4.4291 -3.7944 H 1 <0> 0.0604 31 H9 9.1292 4.8212 -2.8451 H 1 <0> 0.0616 32 H10 9.4122 2.7275 -1.5470 H 1 <0> 0.0630 33 H11 10.8659 2.3354 -2.4963 H 1 <0> 0.0608 34 H12 9.5059 2.3122 -4.5695 H 1 <0> 0.0671 35 H13 8.0521 2.7043 -3.6202 H 1 <0> 0.0760 36 H14 9.6796 0.1049 -3.1263 H 1 <0> 0.1079 37 H15 7.4648 -0.7736 -2.9005 H 1 <0> 0.1091 38 H16 6.7828 2.0212 -4.0722 H 1 <0> 0.0828 39 H17 5.8122 1.2849 -2.7745 H 1 <0> 0.0848 40 H18 6.0947 -0.0419 -5.5692 H 1 <0> 0.1086 41 H19 3.7766 -0.4773 -5.1655 H 1 <0> 0.1102 42 H20 4.3254 1.5138 -2.8460 H 1 <0> 0.0838 43 H21 3.3226 0.0617 -2.6135 H 1 <0> 0.0854 44 H22 2.5415 2.2918 -4.6303 H 1 <0> 0.1102 45 H23 0.3761 1.7986 -3.7391 H 1 <0> 0.1135 46 H24 2.1241 0.2192 -1.7153 H 1 <0> 0.0870 47 H25 0.6032 -0.4474 -2.3562 H 1 <0> 0.0888 48 H26 -1.2990 1.8025 1.3182 H 1 <0> 0.0697 49 H27 -2.1388 0.6301 0.2749 H 1 <0> 0.0775 50 H28 -1.5196 -1.1984 1.8311 H 1 <0> 0.0636 51 H29 -0.6798 -0.0260 2.8745 H 1 <0> 0.0623 52 H30 -2.8098 1.1975 3.2140 H 1 <0> 0.0628 53 H31 -3.6495 0.0251 2.1707 H 1 <0> 0.0637 54 O3 -4.1090 -0.6500 4.8174 O.co2 1 <0> -0.7784 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 1 36 14 46 1 37 14 47 1 38 15 16 1 39 15 19 1 40 15 17 1 41 17 18 1 42 17 19 1 43 17 20 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC04655404 54 54 0 0 0 SMALL USER_CHARGES 7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoic acid @ATOM 1 C1 -1.2751 2.0103 -4.0089 C.3 1 <0> -0.1535 2 C2 -0.6745 1.3008 -2.7936 C.3 1 <0> -0.1268 3 C3 -1.1642 1.9800 -1.5130 C.3 1 <0> -0.1205 4 C4 -0.5636 1.2706 -0.2978 C.3 1 <0> -0.1157 5 C5 -1.0533 1.9497 0.9828 C.3 1 <0> -0.1010 6 C6 -0.4618 1.2509 2.1798 C.2 1 <0> -0.1613 7 C7 0.1699 1.9423 3.0959 C.2 1 <0> -0.1497 8 C8 0.1660 3.4482 3.0395 C.3 1 <0> -0.0857 9 C9 -0.3132 3.9990 4.3579 C.2 1 <0> -0.1473 10 C10 0.4007 4.8965 4.9911 C.2 1 <0> -0.1547 11 C11 1.6140 5.4979 4.3298 C.3 1 <0> -0.0918 12 C12 1.5037 7.0238 4.3529 C.3 1 <0> -0.0075 13 H1 0.4910 7.4253 4.3178 H 1 <0> 0.1218 14 C13 2.6150 7.8292 3.6767 C.3 1 <0> 0.0047 15 H2 2.3403 8.7660 3.1919 H 1 <0> 0.1222 16 O1 2.4829 7.7509 5.0974 O.3 1 <0> -0.3517 17 C14 3.7609 7.0539 3.0234 C.3 1 <0> -0.0892 18 C15 4.6779 8.0163 2.3135 C.2 1 <0> -0.1818 19 C16 5.9630 8.0048 2.5676 C.2 1 <0> -0.1286 20 C17 6.5504 6.9197 3.4328 C.3 1 <0> -0.1063 21 C18 7.7139 6.2535 2.6956 C.3 1 <0> -0.0913 22 C19 8.3102 5.1518 3.5740 C.3 1 <0> -0.1584 23 C20 9.4562 4.4956 2.8480 C.2 1 <0> 0.4576 24 O2 9.7644 4.8707 1.7415 O.co2 1 <0> -0.6422 25 H3 -2.3626 1.9548 -3.9612 H 1 <0> 0.0519 26 H4 -0.9642 3.0550 -4.0100 H 1 <0> 0.0539 27 H5 -0.9262 1.5264 -4.9212 H 1 <0> 0.0528 28 H6 0.4131 1.3563 -2.8412 H 1 <0> 0.0624 29 H7 -0.9853 0.2561 -2.7925 H 1 <0> 0.0597 30 H8 -2.2517 1.9245 -1.4654 H 1 <0> 0.0596 31 H9 -0.8534 3.0247 -1.5142 H 1 <0> 0.0618 32 H10 -0.8744 0.2258 -0.2966 H 1 <0> 0.0606 33 H11 0.5239 1.3260 -0.3454 H 1 <0> 0.0643 34 H12 -0.7425 2.9945 0.9817 H 1 <0> 0.0763 35 H13 -2.1409 1.8942 1.0304 H 1 <0> 0.0668 36 H14 -0.5586 0.1802 2.2824 H 1 <0> 0.1080 37 H15 0.6934 1.4330 3.8914 H 1 <0> 0.1097 38 H16 1.1760 3.8070 2.8414 H 1 <0> 0.0854 39 H17 -0.5002 3.7803 2.2433 H 1 <0> 0.0849 40 H18 -1.2451 3.6537 4.7807 H 1 <0> 0.1100 41 H19 0.1197 5.2055 5.9871 H 1 <0> 0.1113 42 H20 2.5108 5.1903 4.8674 H 1 <0> 0.0846 43 H21 1.6732 5.1535 3.2973 H 1 <0> 0.0955 44 H22 4.3201 6.5175 3.7900 H 1 <0> 0.0915 45 H23 3.3547 6.3420 2.3049 H 1 <0> 0.0856 46 H24 4.2757 8.7154 1.5953 H 1 <0> 0.1089 47 H25 6.6015 8.7731 2.1570 H 1 <0> 0.1100 48 H26 6.9118 7.3540 4.3649 H 1 <0> 0.0671 49 H27 5.7849 6.1752 3.6516 H 1 <0> 0.0704 50 H28 7.3524 5.8192 1.7635 H 1 <0> 0.0606 51 H29 8.4793 6.9980 2.4769 H 1 <0> 0.0605 52 H30 8.6716 5.5861 4.5062 H 1 <0> 0.0622 53 H31 7.5448 4.4073 3.7928 H 1 <0> 0.0617 54 O3 10.1346 3.4946 3.4305 O.co2 1 <0> -0.7788 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 1 32 12 16 1 33 12 14 1 34 14 15 1 35 14 16 1 36 14 17 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC04655405 54 54 0 0 0 SMALL USER_CHARGES 7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoic acid @ATOM 1 C1 -1.9547 6.9694 7.0833 C.3 1 <0> -0.1544 2 C2 -2.5209 5.5504 7.1664 C.3 1 <0> -0.1252 3 C3 -1.3989 4.5387 6.9243 C.3 1 <0> -0.1224 4 C4 -1.9651 3.1197 7.0074 C.3 1 <0> -0.1133 5 C5 -0.8432 2.1080 6.7653 C.3 1 <0> -0.1035 6 C6 -1.4009 0.7104 6.8471 C.2 1 <0> -0.1602 7 C7 -1.2009 -0.1331 5.8650 C.2 1 <0> -0.1503 8 C8 -0.2702 0.2307 4.7370 C.3 1 <0> -0.0853 9 C9 0.7568 -0.8583 4.5620 C.2 1 <0> -0.1474 10 C10 0.9311 -1.4117 3.3875 C.2 1 <0> -0.1560 11 C11 0.2253 -0.8528 2.1790 C.3 1 <0> -0.0895 12 C12 1.2454 -0.5871 1.0701 C.3 1 <0> -0.0082 13 H1 2.1321 -1.2210 1.0815 H 1 <0> 0.1235 14 C13 0.7167 -0.1250 -0.2892 C.3 1 <0> 0.0053 15 H2 -0.3611 -0.0084 -0.4020 H 1 <0> 0.1214 16 O1 1.3926 0.7574 0.6089 O.3 1 <0> -0.3503 17 C14 1.4694 -0.5830 -1.5401 C.3 1 <0> -0.0905 18 C15 0.7253 -0.1278 -2.7689 C.2 1 <0> -0.1814 19 C16 1.3522 0.5432 -3.7032 C.2 1 <0> -0.1288 20 C17 2.8470 0.7199 -3.6299 C.3 1 <0> -0.1067 21 C18 3.4811 0.2485 -4.9400 C.3 1 <0> -0.0915 22 C19 4.9988 0.4279 -4.8656 C.3 1 <0> -0.1585 23 C20 5.6234 -0.0363 -6.1561 C.2 1 <0> 0.4576 24 O2 4.9263 -0.4666 -7.0442 O.co2 1 <0> -0.6422 25 H3 -1.1810 7.0968 7.8405 H 1 <0> 0.0531 26 H4 -1.5257 7.1321 6.0946 H 1 <0> 0.0543 27 H5 -2.7540 7.6902 7.2558 H 1 <0> 0.0527 28 H6 -3.2946 5.4231 6.4092 H 1 <0> 0.0606 29 H7 -2.9498 5.3877 8.1551 H 1 <0> 0.0596 30 H8 -0.6253 4.6661 7.6815 H 1 <0> 0.0611 31 H9 -0.9700 4.7014 5.9356 H 1 <0> 0.0624 32 H10 -2.7388 2.9924 6.2502 H 1 <0> 0.0619 33 H11 -2.3941 2.9570 7.9961 H 1 <0> 0.0605 34 H12 -0.0695 2.2354 7.5225 H 1 <0> 0.0682 35 H13 -0.4143 2.2708 5.7766 H 1 <0> 0.0768 36 H14 -1.9654 0.4042 7.7154 H 1 <0> 0.1081 37 H15 -1.7031 -1.0893 5.8637 H 1 <0> 0.1087 38 H16 0.2321 1.1699 4.9689 H 1 <0> 0.0846 39 H17 -0.8420 0.3422 3.8157 H 1 <0> 0.0833 40 H18 1.3491 -1.1824 5.4050 H 1 <0> 0.1110 41 H19 1.5806 -2.2685 3.2853 H 1 <0> 0.1145 42 H20 -0.2710 0.0799 2.4472 H 1 <0> 0.0870 43 H21 -0.5156 -1.5704 1.8268 H 1 <0> 0.0883 44 H22 1.5431 -1.6705 -1.5420 H 1 <0> 0.0868 45 H23 2.4702 -0.1510 -1.5405 H 1 <0> 0.0916 46 H24 -0.3248 -0.3547 -2.8793 H 1 <0> 0.1088 47 H25 0.7977 0.9698 -4.5261 H 1 <0> 0.1100 48 H26 3.0810 1.7726 -3.4710 H 1 <0> 0.0672 49 H27 3.2423 0.1309 -2.8023 H 1 <0> 0.0709 50 H28 3.2471 -0.8041 -5.0989 H 1 <0> 0.0606 51 H29 3.0858 0.8376 -5.7676 H 1 <0> 0.0604 52 H30 5.2328 1.4806 -4.7067 H 1 <0> 0.0624 53 H31 5.3941 -0.1611 -4.0380 H 1 <0> 0.0619 54 O3 6.9542 0.0281 -6.3188 O.co2 1 <0> -0.7790 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 1 32 12 16 1 33 12 14 1 34 14 15 1 35 14 16 1 36 14 17 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC03869509 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0157 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7427 3 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.1647 4 O1 -2.4798 -0.0275 1.2356 O.2 1 <0> -1.1571 5 O2 -2.4269 -0.2230 -1.3147 O.3 1 <0> -1.1570 6 O3 -1.6877 -2.1970 0.1351 O.3 1 <0> -1.1557 7 N1 1.3595 2.0342 0.0000 N.4 1 <0> -0.6376 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1309 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1343 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0731 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0732 12 H5 1.8475 1.7000 0.8174 H 1 <0> 0.4214 13 H6 1.8318 1.7088 -0.8301 H 1 <0> 0.4212 14 H7 1.3458 3.0431 0.0055 H 1 <0> 0.4155 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 3 6 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE ZINC01529427 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1192 2 C2 1.1683 2.0931 0.0021 C.ar 1 <0> -0.1194 3 C3 2.3774 1.4286 -0.0134 C.ar 1 <0> -0.1086 4 C4 2.4032 0.0335 -0.0212 C.ar 1 <0> -0.0593 5 C5 1.2045 -0.6806 -0.0131 C.ar 1 <0> -0.1140 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1183 7 C7 3.6950 -0.6848 -0.0384 C.2 1 <0> -0.1083 8 C8 3.7162 -2.0103 -0.0457 C.2 1 <0> -0.1452 9 C9 5.0332 -2.7426 -0.0633 C.3 1 <0> 0.1044 10 O1 4.9963 -3.8118 0.8841 O.3 1 <0> -0.5710 11 H1 -0.9604 1.9041 0.0260 H 1 <0> 0.1230 12 H2 1.1469 3.1729 0.0082 H 1 <0> 0.1244 13 H3 3.3018 1.9870 -0.0200 H 1 <0> 0.1244 14 H4 1.2178 -1.7605 -0.0194 H 1 <0> 0.1250 15 H5 -0.9265 -0.5556 0.0079 H 1 <0> 0.1242 16 H6 4.6214 -0.1298 -0.0450 H 1 <0> 0.1209 17 H7 2.7898 -2.5653 -0.0392 H 1 <0> 0.1208 18 H8 5.2112 -3.1463 -1.0600 H 1 <0> 0.0593 19 H9 5.8359 -2.0531 0.1981 H 1 <0> 0.0533 20 H10 5.8130 -4.3278 0.9269 H 1 <0> 0.3833 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 1 18 9 18 1 19 9 19 1 20 10 20 1 @MOLECULE ZINC04655406 54 54 0 0 0 SMALL USER_CHARGES 7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoic acid @ATOM 1 C1 -6.9539 -7.0307 -5.8859 C.3 1 <0> -0.1552 2 C2 -6.8539 -5.6719 -6.5820 C.3 1 <0> -0.1246 3 C3 -5.4090 -5.1726 -6.5208 C.3 1 <0> -0.1230 4 C4 -5.3090 -3.8138 -7.2168 C.3 1 <0> -0.1130 5 C5 -3.8641 -3.3144 -7.1556 C.3 1 <0> -0.1039 6 C6 -3.7656 -1.9760 -7.8412 C.2 1 <0> -0.1579 7 C7 -3.2343 -0.9562 -7.2138 C.2 1 <0> -0.1526 8 C8 -2.5641 -1.1585 -5.8793 C.3 1 <0> -0.0859 9 C9 -1.1709 -0.5859 -5.9249 C.2 1 <0> -0.1451 10 C10 -0.7818 0.2643 -5.0073 C.2 1 <0> -0.1573 11 C11 -1.6640 0.5460 -3.8185 C.3 1 <0> -0.0886 12 C12 -0.8687 0.3268 -2.5299 C.3 1 <0> -0.0073 13 H1 -0.0580 -0.3991 -2.5922 H 1 <0> 0.1246 14 C13 -1.6172 0.4474 -1.2009 C.3 1 <0> 0.0050 15 H2 -2.6807 0.6836 -1.2366 H 1 <0> 0.1228 16 O1 -0.6983 1.4441 -1.6526 O.3 1 <0> -0.3560 17 C14 -1.1768 -0.4592 -0.0499 C.3 1 <0> -0.0892 18 C15 -2.0896 -0.2511 1.1310 C.2 1 <0> -0.1791 19 C16 -2.6680 -1.2791 1.7010 C.2 1 <0> -0.1307 20 C17 -2.2973 -2.6790 1.2841 C.3 1 <0> -0.1060 21 C18 -1.8972 -3.4896 2.5184 C.3 1 <0> -0.0926 22 C19 -1.5208 -4.9110 2.0952 C.3 1 <0> -0.1579 23 C20 -1.1267 -5.7094 3.3110 C.2 1 <0> 0.4570 24 O2 -1.1450 -5.1945 4.4039 O.co2 1 <0> -0.6420 25 H3 -6.6485 -6.9288 -4.8446 H 1 <0> 0.0560 26 H4 -7.9833 -7.3865 -5.9296 H 1 <0> 0.0524 27 H5 -6.3010 -7.7449 -6.3878 H 1 <0> 0.0532 28 H6 -7.5067 -4.9577 -6.0802 H 1 <0> 0.0603 29 H7 -7.1593 -5.7738 -7.6234 H 1 <0> 0.0585 30 H8 -4.7562 -5.8868 -7.0226 H 1 <0> 0.0613 31 H9 -5.1036 -5.0707 -5.4794 H 1 <0> 0.0639 32 H10 -5.9619 -3.0996 -6.7150 H 1 <0> 0.0618 33 H11 -5.6144 -3.9157 -8.2582 H 1 <0> 0.0597 34 H12 -3.2113 -4.0286 -7.6574 H 1 <0> 0.0688 35 H13 -3.5588 -3.2125 -6.1142 H 1 <0> 0.0778 36 H14 -4.1332 -1.8577 -8.8498 H 1 <0> 0.1075 37 H15 -3.2765 0.0296 -7.6529 H 1 <0> 0.1076 38 H16 -2.5117 -2.2243 -5.6569 H 1 <0> 0.0874 39 H17 -3.1393 -0.6533 -5.1035 H 1 <0> 0.0836 40 H18 -0.4932 -0.8764 -6.7140 H 1 <0> 0.1112 41 H19 0.1712 0.7633 -5.1029 H 1 <0> 0.1119 42 H20 -2.5216 -0.1265 -3.8350 H 1 <0> 0.0944 43 H21 -2.0110 1.5785 -3.8601 H 1 <0> 0.0805 44 H22 -1.2261 -1.5005 -0.3682 H 1 <0> 0.0981 45 H23 -0.1534 -0.2143 0.2344 H 1 <0> 0.0795 46 H24 -2.2669 0.7455 1.5074 H 1 <0> 0.1074 47 H25 -3.4105 -1.1233 2.4696 H 1 <0> 0.1100 48 H26 -3.1516 -3.1521 0.7999 H 1 <0> 0.0680 49 H27 -1.4599 -2.6409 0.5873 H 1 <0> 0.0710 50 H28 -1.0429 -3.0165 3.0026 H 1 <0> 0.0605 51 H29 -2.7345 -3.5277 3.2152 H 1 <0> 0.0607 52 H30 -2.3751 -5.3841 1.6110 H 1 <0> 0.0624 53 H31 -0.6835 -4.8729 1.3984 H 1 <0> 0.0619 54 O3 -0.7554 -6.9926 3.1798 O.co2 1 <0> -0.7790 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 1 32 12 16 1 33 12 14 1 34 14 15 1 35 14 16 1 36 14 17 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC03869480 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3319 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2323 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5111 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6728 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5571 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6248 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5056 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8233 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2924 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1126 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0449 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0889 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0430 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0840 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0889 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.0965 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3447 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1489 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7570 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.1297 21 O4 2.6309 8.0602 1.4616 O.2 1 <0> -1.1874 22 O5 5.0679 8.6319 0.9330 O.3 1 <0> -1.1889 23 O6 3.3202 8.6297 -0.9354 O.3 1 <0> -1.1679 24 O7 4.7018 3.5050 2.9161 O.3 1 <0> -0.5231 25 O8 3.5603 1.3120 2.2948 O.3 1 <0> -0.5329 26 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1534 27 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1871 28 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4125 29 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4069 30 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0559 31 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0537 32 H11 4.9280 2.8878 3.6253 H 1 <0> 0.3659 33 H12 4.0220 1.0815 3.1126 H 1 <0> 0.3741 @BOND 1 1 7 1 2 1 2 2 3 1 26 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 28 1 13 8 29 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 25 1 20 13 14 1 21 13 15 1 22 13 24 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 30 1 28 18 31 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 24 32 1 34 25 33 1 @MOLECULE ZINC01529425 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1200 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0945 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1868 4 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4853 5 O1 -0.3489 -2.6357 -0.0088 O.co2 1 <0> -0.7001 6 O2 -2.4603 -2.6644 0.0112 O.co2 1 <0> -0.6991 7 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1512 8 C6 1.3960 3.5852 0.0080 C.3 1 <0> -0.0099 9 N1 2.7741 4.0937 -0.0024 N.4 1 <0> -0.6378 10 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0676 11 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0676 12 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0628 13 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0628 14 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0573 15 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0573 16 H7 1.9439 1.6943 0.8826 H 1 <0> 0.0865 17 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.0865 18 H9 0.8688 3.9463 -0.8751 H 1 <0> 0.1318 19 H10 0.8858 3.9367 0.9048 H 1 <0> 0.1318 20 H11 2.7604 5.1025 0.0031 H 1 <0> 0.4337 21 H12 3.2621 3.7594 0.8150 H 1 <0> 0.4343 22 H13 3.2464 3.7683 -0.8326 H 1 <0> 0.4343 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 2 12 4 6 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE ZINC01529323 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0943 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6229 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1846 4 C3 -1.3889 -1.0161 1.7137 C.ar 1 <0> 0.0299 5 C4 -1.9892 -2.2351 1.3999 C.ar 1 <0> 0.1556 6 N2 -3.2219 -2.4965 1.7797 N.ar 1 <0> -0.4373 7 C5 -3.9051 -1.5830 2.4739 C.ar 1 <0> 0.3718 8 C6 -3.2902 -0.3458 2.7901 C.ar 1 <0> -0.0918 9 N3 -2.0425 -0.1038 2.4012 N.ar 1 <0> -0.3728 10 C7 -4.0706 0.6301 3.5527 C.ar 1 <0> 0.5432 11 N4 -5.3055 0.2953 3.9004 N.ar 1 <0> -0.6300 12 C8 -5.8196 -0.8850 3.5693 C.ar 1 <0> 0.6362 13 N5 -5.1609 -1.7987 2.8845 N.ar 1 <0> -0.5990 14 N6 -7.1130 -1.1692 3.9639 N.pl3 1 <0> -0.8099 15 N7 -3.5402 1.8539 3.8976 N.pl3 1 <0> -0.7943 16 C9 0.0000 -0.6928 -1.2059 C.ar 1 <0> 0.2179 17 C10 0.0132 -2.0849 -1.2118 C.ar 1 <0> -0.2113 18 C11 0.0112 -2.7693 -2.4056 C.ar 1 <0> -0.0159 19 C12 -0.0041 -2.0653 -3.6133 C.ar 1 <0> -0.1590 20 C13 -0.0173 -0.6674 -3.6040 C.ar 1 <0> -0.0366 21 C14 -0.0210 0.0112 -2.4068 C.ar 1 <0> -0.1985 22 C15 -0.0058 -2.7960 -4.8948 C.2 1 <0> 0.5556 23 O1 0.0061 -4.0119 -4.9015 O.2 1 <0> -0.5600 24 N8 -0.0205 -2.1158 -6.0583 N.am 1 <0> -0.6793 25 C16 -0.0222 -2.8414 -7.3310 C.3 1 <0> 0.0733 26 H1 -0.6020 -3.7584 -7.2256 H 1 <0> 0.0773 27 C17 -0.6480 -1.9644 -8.4172 C.3 1 <0> -0.0801 28 C18 -2.1222 -1.7198 -8.0888 C.3 1 <0> -0.1777 29 C19 -2.7386 -0.8559 -9.1588 C.2 1 <0> 0.4909 30 O2 -2.0616 -0.4715 -10.0971 O.co2 1 <0> -0.6975 31 O3 -3.9143 -0.5414 -9.0862 O.co2 1 <0> -0.7207 32 C20 1.3940 -3.1839 -7.7158 C.2 1 <0> 0.4958 33 O4 2.3190 -2.8526 -6.9939 O.co2 1 <0> -0.6970 34 O5 1.6147 -3.7923 -8.7491 O.co2 1 <0> -0.7014 35 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0502 36 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0690 37 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0657 38 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.1015 39 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.0948 40 H7 -1.4361 -2.9733 0.8382 H 1 <0> 0.1815 41 H8 -7.6209 -0.5150 4.4689 H 1 <0> 0.4148 42 H9 -7.5132 -2.0229 3.7358 H 1 <0> 0.4190 43 H10 -2.6346 2.0814 3.6347 H 1 <0> 0.4250 44 H11 -4.0722 2.4880 4.4032 H 1 <0> 0.4139 45 H12 0.0253 -2.6282 -0.2785 H 1 <0> 0.1208 46 H13 0.0217 -3.8493 -2.4096 H 1 <0> 0.1351 47 H14 -0.0287 -0.1208 -4.5353 H 1 <0> 0.1282 48 H15 -0.0359 1.0910 -2.3989 H 1 <0> 0.1244 49 H16 -0.0300 -1.1459 -6.0530 H 1 <0> 0.3877 50 H17 -0.1225 -1.0104 -8.4615 H 1 <0> 0.0543 51 H18 -0.5691 -2.4677 -9.3808 H 1 <0> 0.0783 52 H19 -2.6477 -2.6737 -8.0445 H 1 <0> 0.0522 53 H20 -2.2011 -1.2164 -7.1252 H 1 <0> 0.0501 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 16 1 7 3 4 1 8 3 38 1 9 3 39 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 40 1 14 6 7 ar 15 7 13 ar 16 7 8 ar 17 8 9 ar 18 8 10 ar 19 10 11 ar 20 10 15 1 21 11 12 ar 22 12 13 ar 23 12 14 1 24 14 41 1 25 14 42 1 26 15 43 1 27 15 44 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 45 1 32 18 19 ar 33 18 46 1 34 19 20 ar 35 19 22 1 36 20 21 ar 37 20 47 1 38 21 48 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 49 1 43 25 26 1 44 25 27 1 45 25 32 1 46 27 28 1 47 27 50 1 48 27 51 1 49 28 29 1 50 28 52 1 51 28 53 1 52 29 30 2 53 29 31 1 54 32 33 2 55 32 34 1 @MOLECULE ZINC01529313 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1530 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0316 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1403 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4903 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.6334 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.6684 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6121 8 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.5148 9 O3 2.3275 1.2719 -0.0133 O.2 1 <0> -0.5618 10 N2 1.6234 3.3757 0.0047 N.am 1 <0> -0.8410 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1420 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1149 13 H4 0.0633 -0.1678 2.0352 H 1 <0> 0.4265 14 H5 0.6196 -1.5013 1.2434 H 1 <0> 0.4328 15 H6 0.8777 3.9959 0.0151 H 1 <0> 0.4101 16 H7 2.5334 3.7114 -0.0022 H 1 <0> 0.4089 17 H8 1.5497 -0.1437 1.3247 H 1 <0> 0.4207 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 7 14 1 12 7 17 1 13 8 9 2 14 8 10 am 15 10 15 1 16 10 16 1 @MOLECULE ZINC03869451 33 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3618 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5936 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5093 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1021 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2959 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5598 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4736 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2753 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4624 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2632 11 H1 -0.2801 -2.9072 0.5883 H 1 <0> 0.1474 12 C7 0.1601 -3.4659 -1.4691 C.3 1 <0> 0.0765 13 H2 -0.9231 -3.3988 -1.5699 H 1 <0> 0.1028 14 C8 0.6326 -4.9132 -1.6574 C.3 1 <0> 0.0921 15 H3 -0.1552 -5.6223 -1.4029 H 1 <0> 0.1061 16 C9 1.8033 -4.9753 -0.6391 C.3 1 <0> -0.0354 17 H4 2.6538 -4.4149 -1.0273 H 1 <0> 0.0952 18 O1 1.2699 -4.3046 0.5052 O.3 1 <0> -0.3256 19 C10 2.2016 -6.4233 -0.4321 C.3 1 <0> 0.1128 20 O2 2.7696 -6.8823 -1.6824 O.3 1 <0> -0.7132 21 P1 1.9784 -6.6368 -3.0784 P.3 1 <0> 2.1312 22 O3 0.9576 -7.7726 -3.3134 O.2 1 <0> -1.0612 23 O4 1.1864 -5.1966 -2.9458 O.3 1 <0> -0.6788 24 O5 2.9825 -6.5792 -4.2512 O.3 1 <0> -1.0334 25 O6 0.8062 -2.5960 -2.4007 O.3 1 <0> -0.5145 26 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8180 27 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2047 28 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2174 29 H7 2.9434 -6.4958 0.3632 H 1 <0> 0.1054 30 H8 1.3241 -7.0189 -0.1804 H 1 <0> 0.0769 31 H9 0.5950 -1.6605 -2.2771 H 1 <0> 0.3689 32 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4093 33 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4194 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 3 4 ar 6 3 26 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 28 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 25 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 31 1 35 26 32 1 36 26 33 1 @MOLECULE ZINC01529253 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1185 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1546 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0098 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.6393 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1545 6 C5 1.3960 3.5852 0.0080 C.3 1 <0> -0.0098 7 N2 2.7741 4.0937 -0.0024 N.4 1 <0> -0.6393 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0875 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0875 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0923 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0923 12 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.1360 13 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1360 14 H7 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4373 15 H8 -0.9254 -2.3367 0.8222 H 1 <0> 0.4372 16 H9 1.9439 1.6943 0.8826 H 1 <0> 0.0923 17 H10 1.9269 1.7038 -0.8972 H 1 <0> 0.0923 18 H11 0.8688 3.9463 -0.8751 H 1 <0> 0.1360 19 H12 0.8858 3.9367 0.9048 H 1 <0> 0.1360 20 H13 3.2621 3.7594 0.8150 H 1 <0> 0.4372 21 H14 3.2464 3.7683 -0.8326 H 1 <0> 0.4373 22 H15 -2.3600 -2.3517 0.0120 H 1 <0> 0.4442 23 H16 2.7604 5.1025 0.0031 H 1 <0> 0.4442 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 14 1 12 4 15 1 13 4 22 1 14 5 6 1 15 5 16 1 16 5 17 1 17 6 7 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 23 1 @MOLECULE ZINC01529215 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0404 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0382 3 H1 1.9175 1.6357 -0.9171 H 1 <0> 0.0806 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.1228 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0736 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0987 7 H3 2.6257 -0.4971 0.2774 H 1 <0> 0.0808 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2392 9 H4 0.1489 -0.2596 2.0471 H 1 <0> 0.0675 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3983 11 O2 0.5896 -2.0096 1.0409 O.3 1 <0> -0.5410 12 O3 2.7501 -0.6701 2.3330 O.3 1 <0> -0.5438 13 O4 3.5325 1.8236 1.1700 O.3 1 <0> -0.5466 14 O5 1.4037 3.3807 0.0637 O.3 1 <0> -0.5564 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.0682 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.1098 17 H7 -0.3096 -2.3643 1.0146 H 1 <0> 0.3964 18 H8 2.7510 -1.6362 2.3732 H 1 <0> 0.3904 19 H9 3.6419 2.7842 1.1866 H 1 <0> 0.3892 20 H10 0.9394 3.8027 -0.6721 H 1 <0> 0.3903 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC01529214 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0295 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0426 3 H1 1.9175 1.6357 -0.9171 H 1 <0> 0.0753 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.1215 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0798 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.1011 7 H3 2.6257 -0.4971 0.2774 H 1 <0> 0.0873 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2261 9 H4 0.6040 -1.6717 1.0631 H 1 <0> 0.1116 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3870 11 O2 -0.0069 -0.1587 2.3307 O.3 1 <0> -0.5636 12 O3 2.7501 -0.6701 2.3330 O.3 1 <0> -0.5366 13 O4 3.5325 1.8236 1.1700 O.3 1 <0> -0.5526 14 O5 1.4037 3.3807 0.0637 O.3 1 <0> -0.5571 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.0732 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.1039 17 H7 -0.9399 -0.4086 2.3773 H 1 <0> 0.3872 18 H8 2.7510 -1.6362 2.3732 H 1 <0> 0.3820 19 H9 3.6419 2.7842 1.1866 H 1 <0> 0.3873 20 H10 0.9394 3.8027 -0.6721 H 1 <0> 0.3883 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC12494893 58 58 0 0 0 SMALL USER_CHARGES (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -4.7526 4.7769 -7.4955 C.3 1 <0> -0.1532 2 C2 -3.3988 5.2310 -6.9460 C.3 1 <0> -0.1264 3 C3 -3.1668 4.5965 -5.5732 C.3 1 <0> -0.1199 4 C4 -1.8130 5.0505 -5.0237 C.3 1 <0> -0.1184 5 C5 -1.5810 4.4160 -3.6510 C.3 1 <0> -0.1435 6 C6 -0.2272 4.8701 -3.1015 C.3 1 <0> 0.1351 7 H1 -0.1869 5.9592 -3.0892 H 1 <0> 0.1071 8 C7 -0.0524 4.3451 -1.6997 C.2 1 <0> -0.1902 9 C8 1.0030 3.6317 -1.3943 C.2 1 <0> -0.1355 10 C9 1.1778 3.1068 0.0075 C.3 1 <0> -0.0490 11 H2 0.3498 3.4272 0.6399 H 1 <0> 0.0885 12 C10 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1079 13 H3 1.8618 1.2202 -0.8622 H 1 <0> 0.0673 14 C11 2.0378 1.2640 1.3194 C.3 1 <0> -0.1910 15 C12 3.0693 2.4053 1.4335 C.3 1 <0> 0.1074 16 H4 4.0313 2.0812 1.0364 H 1 <0> 0.0614 17 C13 2.5225 3.5770 0.5994 C.3 1 <0> -0.0726 18 H5 3.2187 3.8210 -0.2030 H 1 <0> 0.0873 19 C14 2.3030 4.7992 1.4933 C.3 1 <0> -0.0634 20 C15 3.6352 5.3218 1.9657 C.2 1 <0> -0.1581 21 C16 3.9589 6.5739 1.7571 C.2 1 <0> -0.1532 22 C17 5.2911 7.0965 2.2295 C.3 1 <0> -0.0918 23 C18 6.0400 7.7231 1.0516 C.3 1 <0> -0.0925 24 C19 7.3925 8.2537 1.5313 C.3 1 <0> -0.1583 25 C20 8.1301 8.8708 0.3711 C.2 1 <0> 0.4572 26 O1 7.6258 8.8848 -0.7268 O.co2 1 <0> -0.6416 27 O2 3.2122 2.8013 2.7991 O.3 1 <0> -0.5494 28 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5600 29 O4 0.8185 4.3640 -3.9335 O.3 1 <0> -0.5554 30 H6 -4.7603 3.6911 -7.5911 H 1 <0> 0.0524 31 H7 -5.5442 5.0872 -6.8134 H 1 <0> 0.0526 32 H8 -4.9179 5.2290 -8.4735 H 1 <0> 0.0526 33 H9 -3.3912 6.3167 -6.8503 H 1 <0> 0.0610 34 H10 -2.6073 4.9207 -7.6281 H 1 <0> 0.0612 35 H11 -3.1745 3.5107 -5.6689 H 1 <0> 0.0592 36 H12 -3.9584 4.9067 -4.8911 H 1 <0> 0.0594 37 H13 -1.8054 6.1363 -4.9281 H 1 <0> 0.0618 38 H14 -1.0215 4.7403 -5.7058 H 1 <0> 0.0686 39 H15 -1.5887 3.3302 -3.7466 H 1 <0> 0.0650 40 H16 -2.3726 4.7262 -2.9688 H 1 <0> 0.0711 41 H17 -0.7973 4.5571 -0.9469 H 1 <0> 0.1141 42 H18 1.7478 3.4198 -2.1471 H 1 <0> 0.1182 43 H19 1.3487 1.2867 2.1637 H 1 <0> 0.0858 44 H20 2.5413 0.2989 1.2627 H 1 <0> 0.0689 45 H21 1.7881 5.5755 0.9273 H 1 <0> 0.0586 46 H22 1.6979 4.5156 2.3543 H 1 <0> 0.0734 47 H23 4.3230 4.6641 2.4763 H 1 <0> 0.1152 48 H24 3.2711 7.2316 1.2465 H 1 <0> 0.1012 49 H25 5.1329 7.8496 3.0015 H 1 <0> 0.0640 50 H26 5.8793 6.2750 2.6385 H 1 <0> 0.0593 51 H27 6.1982 6.9700 0.2797 H 1 <0> 0.0591 52 H28 5.4517 8.5445 0.6427 H 1 <0> 0.0592 53 H29 7.2343 9.0068 2.3032 H 1 <0> 0.0617 54 H30 7.9807 7.4322 1.9402 H 1 <0> 0.0612 55 H31 3.5535 2.1050 3.3769 H 1 <0> 0.3714 56 H32 0.0021 -0.0041 0.0020 H 1 <0> 0.3764 57 H33 0.8431 3.3990 -3.9911 H 1 <0> 0.3718 58 O5 9.3474 9.4049 0.5573 O.co2 1 <0> -0.7804 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC04102350 26 28 0 0 0 SMALL USER_CHARGES phenazine-1,6-dicarboxylic acid @ATOM 1 C1 -1.1639 -2.1075 0.0028 C.ar 1 <0> -0.1035 2 C2 0.0260 -2.8278 -0.0124 C.ar 1 <0> -0.0885 3 C3 1.2547 -2.1875 -0.0212 C.ar 1 <0> -0.0734 4 C4 1.2813 -0.7214 -0.0140 C.ar 1 <0> 0.1129 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0860 6 C6 -1.1961 -0.7507 0.0099 C.ar 1 <0> -0.0913 7 N1 -0.0160 1.3257 0.0093 N.ar 1 <0> -0.3690 8 C7 1.1286 1.9930 0.0020 C.ar 1 <0> 0.1130 9 C8 1.1553 3.4591 0.0091 C.ar 1 <0> -0.0734 10 C9 2.3841 4.0993 0.0004 C.ar 1 <0> -0.0885 11 C10 3.5739 3.3790 -0.0148 C.ar 1 <0> -0.1035 12 C11 3.6061 2.0221 -0.0205 C.ar 1 <0> -0.0913 13 C12 2.4078 1.2756 -0.0141 C.ar 1 <0> 0.0860 14 N2 2.4259 -0.0541 -0.0214 N.ar 1 <0> -0.3690 15 C13 -0.0972 4.2346 0.0247 C.2 1 <0> 0.4907 16 O1 -1.1677 3.6596 0.0319 O.co2 1 <0> -0.5953 17 C14 2.5073 -2.9629 -0.0378 C.2 1 <0> 0.4907 18 O2 3.5778 -2.3879 -0.0457 O.co2 1 <0> -0.5953 19 H1 -2.0984 -2.6489 0.0091 H 1 <0> 0.1243 20 H2 -0.0086 -3.9073 -0.0179 H 1 <0> 0.1388 21 H3 -2.1465 -0.2377 0.0218 H 1 <0> 0.1343 22 H4 2.4188 5.1788 0.0051 H 1 <0> 0.1388 23 H5 4.5084 3.9203 -0.0212 H 1 <0> 0.1243 24 H6 4.5564 1.5092 -0.0319 H 1 <0> 0.1343 25 O3 -0.0557 5.5817 0.0311 O.co2 1 <0> -0.7661 26 O4 2.4659 -4.3100 -0.0441 O.co2 1 <0> -0.7661 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 17 1 8 4 14 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 21 1 13 7 8 ar 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 15 1 18 10 11 ar 19 10 22 1 20 11 12 ar 21 11 23 1 22 12 13 ar 23 12 24 1 24 13 14 ar 25 15 16 2 26 15 25 1 27 17 18 2 28 17 26 1 @MOLECULE ZINC03869446 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0686 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6123 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0988 4 C3 -1.4105 -1.0203 1.7205 C.3 1 <0> -0.1730 5 C4 -1.3875 -1.7923 3.0413 C.3 1 <0> 0.0557 6 H1 -0.7985 -1.2409 3.7742 H 1 <0> 0.1614 7 C5 -2.8175 -1.9607 3.5586 C.3 1 <0> -0.1725 8 C6 -2.7868 -2.6118 4.9173 C.2 1 <0> 0.5028 9 O1 -1.7256 -2.9116 5.4222 O.2 1 <0> -0.5807 10 N2 -3.9385 -2.8609 5.5714 N.am 1 <0> -0.6558 11 C7 -3.9086 -3.4939 6.8923 C.3 1 <0> 0.1612 12 H2 -3.0312 -3.1498 7.4399 H 1 <0> 0.1119 13 C8 -3.8440 -4.9876 6.7305 C.2 1 <0> -0.1324 14 C9 -4.8775 -5.7551 6.9100 C.2 1 <0> -0.1673 15 C10 -6.2273 -5.2262 7.3038 C.3 1 <0> 0.3220 16 H3 -6.4057 -5.4398 8.3577 H 1 <0> 0.0993 17 O2 -6.2837 -3.8143 7.0905 O.3 1 <0> -0.3315 18 C11 -5.1740 -3.1161 7.6675 C.3 1 <0> 0.0123 19 H4 -5.0635 -3.4034 8.7131 H 1 <0> 0.0793 20 C12 -5.4042 -1.6300 7.5703 C.2 1 <0> 0.5089 21 O3 -6.3881 -1.2020 6.9912 O.co2 1 <0> -0.6592 22 O4 -4.6064 -0.8555 8.0707 O.co2 1 <0> -0.6776 23 N3 -7.2597 -5.8785 6.4946 N.am 1 <0> -0.5248 24 C13 -8.1811 -6.6847 7.0928 C.2 1 <0> 0.2017 25 C14 -9.1306 -7.2817 6.3342 C.2 1 <0> -0.3110 26 C15 -9.1383 -7.0511 4.9432 C.2 1 <0> 0.5053 27 N4 -8.2210 -6.2583 4.4049 N.2 1 <0> -0.6239 28 C16 -7.2964 -5.6741 5.1650 C.2 1 <0> 0.6651 29 O5 -6.4667 -4.9453 4.6469 O.2 1 <0> -0.5316 30 N5 -10.0913 -7.6453 4.1488 N.pl3 1 <0> -0.8163 31 N6 -0.7861 -3.1150 2.8249 N.4 1 <0> -0.6381 32 C17 0.0000 -0.6816 -1.1863 C.cat 1 <0> 0.7470 33 N7 -0.6781 -0.1997 -2.2265 N.pl3 1 <0> -0.7770 34 N8 0.6762 -1.8232 -1.3032 N.pl3 1 <0> -0.7904 35 H5 1.0048 1.8381 0.0023 H 1 <0> 0.0918 36 H6 -0.5450 1.8219 -0.8730 H 1 <0> 0.0852 37 H7 -0.5280 1.8123 0.9069 H 1 <0> 0.1091 38 H8 0.5496 -1.6879 1.1262 H 1 <0> 0.0768 39 H9 0.5371 -0.1514 2.0246 H 1 <0> 0.1305 40 H10 -1.9359 -0.0757 1.8610 H 1 <0> 0.1328 41 H11 -1.9235 -1.6122 0.9626 H 1 <0> 0.0968 42 H12 -3.2938 -0.9832 3.6348 H 1 <0> 0.1464 43 H13 -3.3822 -2.5872 2.8682 H 1 <0> 0.1208 44 H14 -4.7872 -2.6211 5.1676 H 1 <0> 0.4231 45 H15 -2.9029 -5.4398 6.4542 H 1 <0> 0.1142 46 H16 -4.7607 -6.8197 6.7702 H 1 <0> 0.1188 47 H17 -8.1541 -6.8459 8.1604 H 1 <0> 0.1759 48 H18 -9.8704 -7.9248 6.7876 H 1 <0> 0.1569 49 H19 -10.7606 -8.2248 4.5452 H 1 <0> 0.4156 50 H20 -10.0940 -7.4848 3.1921 H 1 <0> 0.4114 51 H21 -1.3313 -3.6254 2.1464 H 1 <0> 0.4278 52 H22 0.1569 -3.0040 2.4837 H 1 <0> 0.4225 53 H23 -1.1705 0.6317 -2.1414 H 1 <0> 0.4442 54 H24 1.1700 -2.1741 -0.5457 H 1 <0> 0.4360 55 H25 0.6747 -2.3036 -2.1458 H 1 <0> 0.4429 56 H26 -0.6795 -0.6801 -3.0691 H 1 <0> 0.4424 57 H27 -0.7709 -3.6241 3.6959 H 1 <0> 0.4519 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 32 1 7 3 4 1 8 3 38 1 9 3 39 1 10 4 5 1 11 4 40 1 12 4 41 1 13 5 6 1 14 5 7 1 15 5 31 1 16 7 8 1 17 7 42 1 18 7 43 1 19 8 9 2 20 8 10 am 21 10 11 1 22 10 44 1 23 11 12 1 24 11 18 1 25 11 13 1 26 13 14 2 27 13 45 1 28 14 15 1 29 14 46 1 30 15 16 1 31 15 17 1 32 15 23 1 33 17 18 1 34 18 19 1 35 18 20 1 36 20 21 2 37 20 22 1 38 23 28 am 39 23 24 1 40 24 25 2 41 24 47 1 42 25 26 1 43 25 48 1 44 26 27 2 45 26 30 1 46 27 28 1 47 28 29 2 48 30 49 1 49 30 50 1 50 31 51 1 51 31 52 1 52 31 57 1 53 32 33 2 54 32 34 1 55 33 53 1 56 33 56 1 57 34 54 1 58 34 55 1 @MOLECULE ZINC01529213 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0436 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0372 3 H1 1.9175 1.6357 -0.9171 H 1 <0> 0.0867 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.1240 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0774 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0970 7 H3 2.5982 -0.5437 2.0576 H 1 <0> 0.0844 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2371 9 H4 0.1489 -0.2596 2.0471 H 1 <0> 0.0653 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3946 11 O2 0.5896 -2.0096 1.0409 O.3 1 <0> -0.5405 12 O3 2.7862 -0.6091 0.0006 O.3 1 <0> -0.5399 13 O4 3.5325 1.8236 1.1700 O.3 1 <0> -0.5455 14 O5 1.4037 3.3807 0.0637 O.3 1 <0> -0.5621 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.0638 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.1062 17 H7 -0.3096 -2.3643 1.0146 H 1 <0> 0.3963 18 H8 2.7891 -1.5719 -0.0900 H 1 <0> 0.3871 19 H9 3.6419 2.7842 1.1866 H 1 <0> 0.3885 20 H10 0.9394 3.8027 -0.6721 H 1 <0> 0.3880 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC01529210 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2013 1.4874 0.0184 C.3 1 <0> -0.1199 2 C2 -0.0874 -0.0152 0.0085 C.2 1 <0> -0.1308 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1709 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> -0.0869 5 C5 -0.8791 -0.5719 3.3950 C.3 1 <0> -0.0773 6 C6 -0.8765 0.1702 4.7066 C.2 1 <0> -0.1133 7 C7 -1.7564 1.1157 4.9260 C.2 1 <0> -0.1648 8 C8 -1.7538 1.8578 6.2376 C.3 1 <0> 0.1003 9 O1 -1.8925 3.2588 5.9925 O.3 1 <0> -0.5713 10 C9 0.1381 -0.1753 5.7659 C.3 1 <0> -0.1264 11 C10 -0.2127 -0.7719 -1.2887 C.3 1 <0> -0.1190 12 H1 0.6842 1.9158 0.4880 H 1 <0> 0.0656 13 H2 -0.2821 1.8524 -1.0055 H 1 <0> 0.0602 14 H3 -1.0883 1.7809 0.5798 H 1 <0> 0.0666 15 H4 0.2902 -1.7302 1.1102 H 1 <0> 0.1081 16 H5 1.1206 0.0392 2.8769 H 1 <0> 0.0696 17 H6 -0.1585 1.1176 2.2692 H 1 <0> 0.0726 18 H7 -1.8766 -0.5327 2.9573 H 1 <0> 0.0696 19 H8 -0.5975 -1.6110 3.5650 H 1 <0> 0.0709 20 H9 -2.4836 1.3633 4.1668 H 1 <0> 0.1146 21 H10 -2.5852 1.5124 6.8521 H 1 <0> 0.0529 22 H11 -0.8148 1.6713 6.7587 H 1 <0> 0.0564 23 H12 -1.8988 3.7996 6.7941 H 1 <0> 0.3805 24 H13 1.0303 0.4354 5.6274 H 1 <0> 0.0700 25 H14 -0.2852 0.0183 6.7515 H 1 <0> 0.0657 26 H15 0.4032 -1.2295 5.6850 H 1 <0> 0.0660 27 H16 -0.3819 -0.0690 -2.1044 H 1 <0> 0.0615 28 H17 0.7053 -1.3296 -1.4742 H 1 <0> 0.0644 29 H18 -1.0520 -1.4644 -1.2258 H 1 <0> 0.0652 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 2 16 6 10 1 17 7 8 1 18 7 20 1 19 8 9 1 20 8 21 1 21 8 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE ZINC03869358 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8373 1.0724 0.7844 C.3 1 <0> -0.1625 2 C2 0.8155 -0.4086 1.1682 C.3 1 <0> 0.0036 3 C3 0.8927 -1.3289 -0.0878 C.3 1 <0> 0.0129 4 H1 0.5711 -2.3351 0.1810 H 1 <0> 0.1219 5 N1 2.2668 -1.3762 -0.5904 N.am 1 <0> -0.4948 6 C4 3.3206 -1.3381 0.4330 C.3 1 <0> 0.1032 7 H2 3.9795 -2.2045 0.4908 H 1 <0> 0.1836 8 S1 2.3972 -0.9272 1.9743 S.3 1 <0> -0.2964 9 C5 3.8848 -0.1144 -0.2747 C.3 1 <0> -0.0662 10 H3 4.8816 -0.2638 -0.6896 H 1 <0> 0.1913 11 C6 2.7766 -0.3341 -1.2601 C.2 1 <0> 0.4925 12 O1 2.4584 0.2263 -2.2875 O.2 1 <0> -0.3444 13 N2 3.7625 1.1296 0.4969 N.4 1 <0> -0.6167 14 C7 -0.0130 -0.7851 -1.1625 C.2 1 <0> 0.4940 15 O2 0.4050 -0.6463 -2.2994 O.co2 1 <0> -0.6382 16 O3 -1.1638 -0.4839 -0.8951 O.co2 1 <0> -0.6600 17 C8 -0.3972 -0.7417 2.0395 C.3 1 <0> -0.1243 18 H4 1.5007 1.2170 -0.0683 H 1 <0> 0.0438 19 H5 -0.1700 1.3939 0.5196 H 1 <0> 0.1237 20 H6 1.1966 1.6612 1.6283 H 1 <0> 0.0775 21 H7 4.3920 1.0998 1.2850 H 1 <0> 0.4389 22 H8 3.9973 1.9149 -0.0916 H 1 <0> 0.4382 23 H9 -1.3118 -0.5245 1.4876 H 1 <0> 0.1093 24 H10 -0.3750 -1.7988 2.3042 H 1 <0> 0.0729 25 H11 -0.3689 -0.1391 2.9473 H 1 <0> 0.0669 26 H12 2.8143 1.2286 0.8274 H 1 <0> 0.4294 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 1 6 2 3 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 14 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 2 20 13 21 1 21 13 22 1 22 13 26 1 23 14 15 2 24 14 16 1 25 17 23 1 26 17 24 1 27 17 25 1 @MOLECULE ZINC01529208 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2012 1.4874 0.0184 C.3 1 <0> -0.1217 2 C2 -0.0874 -0.0152 0.0085 C.2 1 <0> -0.1267 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1734 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> -0.0866 5 C5 -0.8791 -0.5719 3.3950 C.3 1 <0> -0.0918 6 C6 -0.8765 0.1702 4.7066 C.2 1 <0> -0.0306 7 C7 -1.7729 1.1334 4.9301 C.2 1 <0> -0.2656 8 C8 -1.7704 1.8537 6.2031 C.2 1 <0> 0.3631 9 O1 -2.5853 2.7293 6.4062 O.2 1 <0> -0.4656 10 C9 0.1381 -0.1753 5.7659 C.3 1 <0> -0.1435 11 C10 -0.2128 -0.7719 -1.2887 C.3 1 <0> -0.1200 12 H1 0.6843 1.9158 0.4880 H 1 <0> 0.0660 13 H2 -0.2820 1.8524 -1.0055 H 1 <0> 0.0613 14 H3 -1.0882 1.7809 0.5798 H 1 <0> 0.0672 15 H4 0.2903 -1.7302 1.1102 H 1 <0> 0.1099 16 H5 1.1206 0.0392 2.8769 H 1 <0> 0.0726 17 H6 -0.1585 1.1176 2.2692 H 1 <0> 0.0741 18 H7 -1.8766 -0.5327 2.9573 H 1 <0> 0.0775 19 H8 -0.5975 -1.6110 3.5650 H 1 <0> 0.0802 20 H9 -2.5001 1.3811 4.1710 H 1 <0> 0.1286 21 H10 -1.0433 1.6060 6.9622 H 1 <0> 0.0968 22 H11 1.0303 0.4354 5.6274 H 1 <0> 0.0834 23 H12 -0.2852 0.0183 6.7515 H 1 <0> 0.0751 24 H13 0.4032 -1.2295 5.6850 H 1 <0> 0.0762 25 H14 0.7716 -0.8765 -1.7449 H 1 <0> 0.0666 26 H15 -0.6299 -1.7600 -1.0941 H 1 <0> 0.0626 27 H16 -0.8707 -0.2265 -1.9653 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 2 16 6 10 1 17 7 8 1 18 7 20 1 19 8 9 2 20 8 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 @MOLECULE ZINC03869282 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.5441 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0074 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1308 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4921 5 O1 -1.8681 -1.0702 -0.9781 O.co2 1 <0> -0.6926 6 O2 -2.0991 -0.4032 1.0122 O.co2 1 <0> -0.6534 7 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6114 8 S1 1.6831 2.1537 -0.0024 S.o 1 <0> 1.4464 9 O3 2.2408 1.8391 -1.3274 O.2 1 <0> -1.0209 10 O4 1.5930 3.6224 0.0063 O.3 1 <0> -0.9829 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0647 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1151 13 H4 0.2017 -0.1436 -2.0240 H 1 <0> 0.4252 14 H5 1.6363 -0.1286 -1.2138 H 1 <0> 0.4234 15 H6 0.7033 -1.4867 -1.2121 H 1 <0> 0.4150 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC01529200 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1083 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0460 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1404 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4924 5 O1 -1.8957 -0.7288 -1.2096 O.co2 1 <0> -0.6247 6 O2 -2.0597 -0.7426 0.8957 O.co2 1 <0> -0.6577 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6128 8 S1 1.6831 2.1537 -0.0024 S.3 1 <0> -0.1483 9 S2 2.3660 1.6971 -1.8807 S.3 1 <0> -0.1483 10 C4 1.8007 3.0851 -2.9026 C.3 1 <0> -0.1083 11 C5 2.5887 4.3438 -2.5342 C.3 1 <0> -0.0460 12 H2 2.4997 4.5278 -1.4636 H 1 <0> 0.1404 13 C6 2.0367 5.5224 -3.2941 C.2 1 <0> 0.4924 14 O3 1.1380 6.1912 -2.8129 O.co2 1 <0> -0.6247 15 O4 2.4889 5.8071 -4.3900 O.co2 1 <0> -0.6577 16 N2 4.0032 4.1554 -2.8828 N.4 1 <0> -0.6128 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1363 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1431 19 H5 0.0633 -0.1678 2.0352 H 1 <0> 0.4345 20 H6 0.6196 -1.5013 1.2434 H 1 <0> 0.4352 21 H7 1.9615 2.8508 -3.9549 H 1 <0> 0.1432 22 H8 0.7387 3.2569 -2.7268 H 1 <0> 0.1364 23 H9 4.5229 4.9855 -2.6399 H 1 <0> 0.4352 24 H10 4.3728 3.3663 -2.3741 H 1 <0> 0.4158 25 H11 1.5497 -0.1437 1.3247 H 1 <0> 0.4158 26 H12 4.0856 3.9851 -3.8739 H 1 <0> 0.4345 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 19 1 11 7 20 1 12 7 25 1 13 8 9 1 14 9 10 1 15 10 11 1 16 10 21 1 17 10 22 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 2 22 13 15 1 23 16 23 1 24 16 24 1 25 16 26 1 @MOLECULE ZINC01529198 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1661 0.8782 -0.3234 C.3 1 <0> -0.0978 2 C2 0.3816 -0.6149 -0.5786 C.3 1 <0> -0.0463 3 H1 1.0061 -0.7460 -1.4624 H 1 <0> 0.1423 4 C3 -0.9503 -1.2839 -0.8010 C.2 1 <0> 0.4919 5 O1 -1.4108 -1.3661 -1.9270 O.co2 1 <0> -0.6220 6 O2 -1.5674 -1.7429 0.1450 O.co2 1 <0> -0.6562 7 N1 1.0453 -1.2196 0.5840 N.4 1 <0> -0.6127 8 S1 1.7740 1.7093 -0.2026 S.3 1 <0> -0.2240 9 S2 2.5057 1.6543 -2.1167 S.3 1 <0> -0.0979 10 C4 1.7661 3.1077 -2.9112 C.3 1 <0> -0.1053 11 C5 2.4987 4.3692 -2.4500 C.3 1 <0> -0.0469 12 H2 3.5668 4.2579 -2.6370 H 1 <0> 0.1486 13 C6 1.9767 5.5601 -3.2118 C.2 1 <0> 0.4945 14 O3 1.3039 6.4016 -2.6411 O.co2 1 <0> -0.6602 15 O4 2.2272 5.6821 -4.3987 O.co2 1 <0> -0.6236 16 N2 2.2715 4.5695 -1.0125 N.4 1 <0> -0.6132 17 H3 -0.4046 1.3088 -1.1462 H 1 <0> 0.1363 18 H4 -0.3829 1.0119 0.6087 H 1 <0> 0.1432 19 H5 0.4672 -1.0983 1.4021 H 1 <0> 0.4342 20 H6 1.1874 -2.2043 0.4157 H 1 <0> 0.4366 21 H7 1.8518 3.0130 -3.9937 H 1 <0> 0.1687 22 H8 0.7140 3.1769 -2.6347 H 1 <0> 0.1176 23 H9 2.7171 3.8267 -0.4949 H 1 <0> 0.4082 24 H10 2.6613 5.4565 -0.7308 H 1 <0> 0.4373 25 H11 1.9371 -0.7717 0.7329 H 1 <0> 0.4171 26 H12 1.2802 4.5627 -0.8245 H 1 <0> 0.4298 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 19 1 11 7 20 1 12 7 25 1 13 8 9 1 14 9 10 1 15 10 11 1 16 10 21 1 17 10 22 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 2 22 13 15 1 23 16 23 1 24 16 24 1 25 16 26 1 @MOLECULE ZINC03869281 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1194 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0461 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1317 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4974 5 O1 -1.8957 -0.7288 -1.2096 O.co2 1 <0> -0.6483 6 O2 -2.0597 -0.7426 0.8957 O.co2 1 <0> -0.6813 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6066 8 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.7676 9 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1192 10 O4 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1803 11 O5 1.1965 4.2306 1.3521 O.3 1 <0> -1.1812 12 O6 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1614 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0794 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0561 15 H4 0.6196 -1.5013 1.2434 H 1 <0> 0.4137 16 H5 1.5497 -0.1437 1.3247 H 1 <0> 0.4279 17 H6 0.0633 -0.1678 2.0352 H 1 <0> 0.4281 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 15 1 11 7 16 1 12 7 17 1 13 8 9 1 14 9 10 2 15 9 11 1 16 9 12 1 @MOLECULE ZINC01529195 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1540 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1185 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1934 4 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.3430 5 O1 -1.9963 -2.6570 0.8636 O.2 1 <0> -0.4640 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0589 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0571 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0560 9 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0705 10 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0654 11 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0851 12 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0983 13 H8 -0.8765 -2.5690 -0.7696 H 1 <0> 0.0955 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 13 1 @MOLECULE ZINC03869280 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1201 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0471 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1324 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4988 5 O1 -1.9459 -1.0721 -0.8102 O.co2 1 <0> -0.6895 6 O2 -2.0029 -0.4029 1.1919 O.co2 1 <0> -0.6428 7 N1 0.5820 -0.4790 -1.2614 N.4 1 <0> -0.6052 8 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.7682 9 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1196 10 O4 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1824 11 O5 1.1965 4.2306 1.3521 O.3 1 <0> -1.1793 12 O6 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1618 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0551 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0812 15 H4 1.5242 -0.1293 -1.3514 H 1 <0> 0.4271 16 H5 0.5957 -1.4879 -1.2669 H 1 <0> 0.4155 17 H6 0.0244 -0.1459 -2.0336 H 1 <0> 0.4264 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 15 1 11 7 16 1 12 7 17 1 13 8 9 1 14 9 10 2 15 9 11 1 16 9 12 1 @MOLECULE ZINC19168901 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1426 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0134 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0740 4 C4 0.0367 -0.0249 2.4814 C.ar 1 <0> -0.0750 5 C5 0.3884 1.1878 3.0444 C.ar 1 <0> -0.1036 6 C6 -0.2557 1.6381 4.1818 C.ar 1 <0> -0.1425 7 C7 -1.2565 0.8736 4.7598 C.ar 1 <0> 0.0876 8 C8 -1.6107 -0.3469 4.1928 C.ar 1 <0> 0.0785 9 C9 -0.9645 -0.7900 3.0500 C.ar 1 <0> -0.0494 10 O1 -2.5923 -1.1008 4.7564 O.3 1 <0> -0.4912 11 O2 -1.8907 1.3148 5.8789 O.3 1 <0> -0.4914 12 C10 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5020 13 O3 -1.8097 -1.2271 -0.9017 O.co2 1 <0> -0.6832 14 O4 -2.1576 -0.2463 0.9358 O.co2 1 <0> -0.6089 15 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.3384 16 N2 -0.0136 0.0038 -2.3846 N.3 1 <0> -0.6468 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0633 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0805 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0996 20 H4 0.7568 -1.6008 1.2356 H 1 <0> 0.0856 21 H5 1.7647 -0.1336 1.2338 H 1 <0> 0.0870 22 H6 1.1682 1.7846 2.5949 H 1 <0> 0.1248 23 H7 0.0214 2.5855 4.6200 H 1 <0> 0.1308 24 H8 -1.2401 -1.7351 2.6059 H 1 <0> 0.1277 25 H9 -3.4778 -0.9109 4.4173 H 1 <0> 0.3898 26 H10 -2.6758 1.8506 5.7007 H 1 <0> 0.3878 27 H11 1.6363 -0.1286 -1.2138 H 1 <0> 0.4214 28 H12 0.4403 -0.3089 -3.2297 H 1 <0> 0.3769 29 H13 -0.9820 -0.2788 -2.3683 H 1 <0> 0.4155 30 H14 0.7033 -1.4867 -1.2121 H 1 <0> 0.4015 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 15 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 22 1 15 6 7 ar 16 6 23 1 17 7 8 ar 18 7 11 1 19 8 9 ar 20 8 10 1 21 9 24 1 22 10 25 1 23 11 26 1 24 12 13 2 25 12 14 1 26 15 16 1 27 15 27 1 28 15 30 1 29 16 28 1 30 16 29 1 @MOLECULE ZINC32787341 47 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9685 1.3135 -0.7207 C.3 1 <0> -0.1535 2 C2 0.7639 -0.1952 -0.5696 C.3 1 <0> -0.1265 3 C3 1.4890 -0.6851 0.6854 C.3 1 <0> -0.1207 4 C4 1.2844 -2.1938 0.8366 C.3 1 <0> -0.1217 5 C5 2.0096 -2.6836 2.0916 C.3 1 <0> -0.1195 6 C6 1.8050 -4.1923 2.2428 C.3 1 <0> -0.1218 7 C7 2.5301 -4.6821 3.4978 C.3 1 <0> -0.1121 8 C8 2.3255 -6.1908 3.6489 C.3 1 <0> -0.1019 9 C9 3.0397 -6.6733 4.8851 C.2 1 <0> -0.1700 10 C10 2.3951 -7.3797 5.7804 C.2 1 <0> -0.1493 11 C11 0.9928 -7.8544 5.4987 C.3 1 <0> -0.1026 12 C12 0.9159 -9.3685 5.7047 C.3 1 <0> -0.1123 13 C13 -0.5078 -9.8504 5.4187 C.3 1 <0> -0.1204 14 C14 -0.5847 -11.3645 5.6248 C.3 1 <0> -0.0934 15 C15 -2.0083 -11.8465 5.3388 C.3 1 <0> -0.1838 16 C16 -2.0841 -13.3379 5.5417 C.2 1 <0> 0.4871 17 O1 -1.0914 -13.9578 5.8835 O.co2 1 <0> -0.7000 18 O2 -3.1381 -13.9245 5.3642 O.co2 1 <0> -0.7100 19 H1 2.0334 1.5287 -0.8091 H 1 <0> 0.0526 20 H2 0.4519 1.6624 -1.6149 H 1 <0> 0.0525 21 H3 0.5660 1.8242 0.1541 H 1 <0> 0.0530 22 H4 -0.3010 -0.4104 -0.4812 H 1 <0> 0.0607 23 H5 1.1664 -0.7059 -1.4444 H 1 <0> 0.0602 24 H6 2.5539 -0.4699 0.5971 H 1 <0> 0.0598 25 H7 1.0865 -0.1744 1.5603 H 1 <0> 0.0602 26 H8 0.2195 -2.4089 0.9249 H 1 <0> 0.0613 27 H9 1.6869 -2.7044 -0.0382 H 1 <0> 0.0606 28 H10 3.0745 -2.4684 2.0033 H 1 <0> 0.0595 29 H11 1.6071 -2.1729 2.9664 H 1 <0> 0.0602 30 H12 0.7401 -4.4075 2.3311 H 1 <0> 0.0620 31 H13 2.2075 -4.7030 1.3679 H 1 <0> 0.0610 32 H14 3.5950 -4.4669 3.4094 H 1 <0> 0.0590 33 H15 2.1276 -4.1714 4.3726 H 1 <0> 0.0607 34 H16 1.2606 -6.4060 3.7373 H 1 <0> 0.0777 35 H17 2.7280 -6.7015 2.7741 H 1 <0> 0.0667 36 H18 4.0831 -6.4367 5.0329 H 1 <0> 0.1046 37 H19 2.8685 -7.6218 6.7204 H 1 <0> 0.1065 38 H20 0.2984 -7.3595 6.1776 H 1 <0> 0.0668 39 H21 0.7278 -7.6139 4.4691 H 1 <0> 0.0742 40 H22 1.6103 -9.8633 5.0258 H 1 <0> 0.0607 41 H23 1.1809 -9.6090 6.7343 H 1 <0> 0.0604 42 H24 -1.2022 -9.3556 6.0977 H 1 <0> 0.0545 43 H25 -0.7728 -9.6100 4.3891 H 1 <0> 0.0541 44 H26 0.1097 -11.8594 4.9458 H 1 <0> 0.0573 45 H27 -0.3197 -11.6050 6.6544 H 1 <0> 0.0573 46 H28 -2.7028 -11.3517 6.0177 H 1 <0> 0.0541 47 H29 -2.2734 -11.6060 4.3092 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 1 18 6 30 1 19 6 31 1 20 7 8 1 21 7 32 1 22 7 33 1 23 8 9 1 24 8 34 1 25 8 35 1 26 9 10 2 27 9 36 1 28 10 11 1 29 10 37 1 30 11 12 1 31 11 38 1 32 11 39 1 33 12 13 1 34 12 40 1 35 12 41 1 36 13 14 1 37 13 42 1 38 13 43 1 39 14 15 1 40 14 44 1 41 14 45 1 42 15 16 1 43 15 46 1 44 15 47 1 45 16 17 2 46 16 18 1 @MOLECULE ZINC00895821 24 24 0 0 0 SMALL USER_CHARGES 3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0239 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3095 3 C2 -0.1484 1.1819 2.3805 C.ar 1 <0> 0.1194 4 C3 0.9870 0.3950 2.4190 C.ar 1 <0> -0.1998 5 C4 1.5373 0.0237 3.6510 C.ar 1 <0> 0.0160 6 C5 0.9295 0.4432 4.8402 C.ar 1 <0> -0.1664 7 C6 -0.2081 1.2257 4.7937 C.ar 1 <0> 0.1232 8 C7 -0.7506 1.5969 3.5656 C.ar 1 <0> 0.0304 9 O2 -1.8701 2.3664 3.5238 O.3 1 <0> -0.4757 10 O3 -0.7993 1.6338 5.9485 O.3 1 <0> -0.4845 11 C8 2.7473 -0.8091 3.6962 C.2 1 <0> -0.1236 12 C9 3.2743 -1.1709 4.8865 C.2 1 <0> -0.1257 13 C10 4.4415 -1.9743 4.9301 C.2 1 <0> 0.4673 14 O4 4.9686 -2.3381 3.8957 O.co2 1 <0> -0.6347 15 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0574 16 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0579 17 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0993 18 H4 1.4509 0.0698 1.4995 H 1 <0> 0.1381 19 H5 1.3495 0.1558 5.7927 H 1 <0> 0.1417 20 H6 -2.6945 1.8611 3.5124 H 1 <0> 0.3765 21 H7 -1.4707 1.0238 6.2835 H 1 <0> 0.3878 22 H8 3.2151 -1.1321 2.7779 H 1 <0> 0.1324 23 H9 2.8064 -0.8479 5.8047 H 1 <0> 0.1095 24 O5 4.9679 -2.3356 6.1188 O.co2 1 <0> -0.7608 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 20 1 18 10 21 1 19 11 12 2 20 11 22 1 21 12 13 1 22 12 23 1 23 13 14 2 24 13 24 1 @MOLECULE ZINC03869266 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0789 1.2570 0.0296 C.ar 1 <0> -0.1773 2 C2 1.0196 2.0854 0.0033 C.ar 1 <0> -0.0246 3 C3 2.3090 1.5379 -0.0323 C.ar 1 <0> -0.2645 4 C4 2.4696 0.1419 -0.0409 C.ar 1 <0> 0.2678 5 C5 1.3443 -0.6801 -0.0139 C.ar 1 <0> 0.0048 6 C6 0.0797 -0.1206 0.0211 C.ar 1 <0> -0.0498 7 O1 1.4896 -2.0325 -0.0220 O.3 1 <0> -0.4888 8 N1 3.7418 -0.4154 -0.0766 N.pl3 1 <0> -0.8443 9 C7 3.4833 2.4161 -0.0610 C.2 1 <0> 0.4136 10 O2 4.5974 1.9419 0.0138 O.2 1 <0> -0.4975 11 C8 3.3059 3.9076 -0.1833 C.3 1 <0> -0.1721 12 C9 4.6775 4.5855 -0.1896 C.3 1 <0> -0.0380 13 H1 5.2921 4.1547 -0.9800 H 1 <0> 0.1380 14 C10 4.5067 6.0626 -0.4348 C.2 1 <0> 0.4887 15 O3 4.3614 6.8240 0.5063 O.co2 1 <0> -0.6651 16 O4 4.5139 6.4962 -1.5743 O.co2 1 <0> -0.6328 17 N2 5.3327 4.3772 1.1087 N.4 1 <0> -0.6142 18 H2 -1.0710 1.6826 0.0615 H 1 <0> 0.1352 19 H3 0.8880 3.1573 0.0097 H 1 <0> 0.1374 20 H4 -0.7898 -0.7608 0.0420 H 1 <0> 0.1367 21 H5 1.5548 -2.4263 0.8588 H 1 <0> 0.3837 22 H6 4.5234 0.1558 -0.0155 H 1 <0> 0.4144 23 H7 3.8484 -1.3757 -0.1625 H 1 <0> 0.4024 24 H8 2.7833 4.1364 -1.1120 H 1 <0> 0.1443 25 H9 2.7231 4.2747 0.6615 H 1 <0> 0.1230 26 H10 6.2372 4.8243 1.1045 H 1 <0> 0.4314 27 H11 4.7638 4.7760 1.8403 H 1 <0> 0.4295 28 H12 5.4470 3.3882 1.2728 H 1 <0> 0.4180 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 21 1 14 8 22 1 15 8 23 1 16 9 10 2 17 9 11 1 18 11 12 1 19 11 24 1 20 11 25 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 26 1 27 17 27 1 28 17 28 1 @MOLECULE ZINC19168887 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1570 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0201 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0718 4 C4 2.1559 0.0107 1.2308 C.ar 1 <0> -0.0739 5 C5 3.1553 -0.7181 0.6133 C.ar 1 <0> -0.0247 6 C6 4.4538 -0.2439 0.6007 C.ar 1 <0> -0.1327 7 C7 4.7559 0.9646 1.2076 C.ar 1 <0> 0.0903 8 C8 3.7499 1.6984 1.8288 C.ar 1 <0> 0.0635 9 C9 2.4495 1.2196 1.8336 C.ar 1 <0> -0.1230 10 O1 4.0414 2.8850 2.4259 O.3 1 <0> -0.4898 11 O2 6.0328 1.4323 1.1966 O.3 1 <0> -0.4917 12 C10 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.5026 13 O3 1.8687 -0.1786 -1.4402 O.co2 1 <0> -0.6298 14 O4 0.1168 -1.1947 -2.0386 O.co2 1 <0> -0.6471 15 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.3319 16 N2 -2.0793 -0.0309 -1.1655 N.3 1 <0> -0.6198 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1101 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0702 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0616 20 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0809 21 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0892 22 H6 2.9211 -1.6601 0.1399 H 1 <0> 0.1271 23 H7 5.2328 -0.8155 0.1182 H 1 <0> 0.1316 24 H8 1.6662 1.7890 2.3118 H 1 <0> 0.1252 25 H9 3.9644 3.6498 1.8392 H 1 <0> 0.3834 26 H10 6.2411 1.9892 0.4340 H 1 <0> 0.3880 27 H11 -1.3624 -1.5214 0.0069 H 1 <0> 0.4407 28 H12 -3.0305 -0.3672 -1.1815 H 1 <0> 0.3831 29 H13 -2.0511 0.9764 -1.2168 H 1 <0> 0.3868 30 H14 -1.8484 -0.1871 0.8426 H 1 <0> 0.3791 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 15 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 22 1 15 6 7 ar 16 6 23 1 17 7 8 ar 18 7 11 1 19 8 9 ar 20 8 10 1 21 9 24 1 22 10 25 1 23 11 26 1 24 12 13 2 25 12 14 1 26 15 16 1 27 15 27 1 28 15 30 1 29 16 28 1 30 16 29 1 @MOLECULE ZINC34633488 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1192 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6093 3 C2 -0.0995 -0.7205 -1.2105 C.2 1 <0> -0.0339 4 C3 0.2421 -2.0415 -1.2591 C.2 1 <0> 0.3317 5 N2 0.1392 -2.7131 -2.4499 N.pl3 1 <0> -0.6353 6 H1 0.3806 -3.6512 -2.5003 H 1 <0> 0.4102 7 C4 -0.3022 -2.0634 -3.5612 C.2 1 <0> 0.6555 8 N3 -0.6364 -0.7914 -3.5247 N.2 1 <0> -0.6294 9 C5 -0.5528 -0.0860 -2.3847 C.2 1 <0> 0.5414 10 O1 -0.8667 1.0962 -2.3658 O.2 1 <0> -0.5225 11 N4 -0.4002 -2.7491 -4.7448 N.pl3 1 <0> -0.8256 12 N5 0.6811 -2.6908 -0.1225 N.pl3 1 <0> -0.7330 13 C6 1.1391 -1.8950 1.0256 C.3 1 <0> 0.1299 14 C7 0.1346 -0.7614 1.2571 C.3 1 <0> 0.1275 15 H2 0.4964 -0.1043 2.0479 H 1 <0> 0.1022 16 C8 -1.2213 -1.3502 1.6519 C.3 1 <0> 0.1178 17 N6 -2.2171 -0.2780 1.7235 N.pl3 1 <0> -0.7375 18 C9 -3.5321 -0.5722 2.0663 C.ar 1 <0> 0.2272 19 C10 -3.8996 -1.8854 2.3468 C.ar 1 <0> -0.2105 20 C11 -5.2003 -2.1798 2.6863 C.ar 1 <0> -0.0180 21 C12 -6.1529 -1.1586 2.7495 C.ar 1 <0> -0.1685 22 C13 -5.7807 0.1590 2.4673 C.ar 1 <0> -0.0343 23 C14 -4.4772 0.4478 2.1339 C.ar 1 <0> -0.2001 24 C15 -7.5482 -1.4709 3.1127 C.2 1 <0> 0.5505 25 O2 -7.8707 -2.6174 3.3576 O.2 1 <0> -0.5621 26 N7 -8.4655 -0.4853 3.1732 N.am 1 <0> -0.6792 27 C16 -9.8511 -0.7954 3.5340 C.3 1 <0> 0.0748 28 H3 -9.8638 -1.6008 4.2683 H 1 <0> 0.0766 29 C17 -10.5136 0.4484 4.1297 C.3 1 <0> -0.0823 30 C18 -9.8243 0.8123 5.4463 C.3 1 <0> -0.1768 31 C19 -10.4768 2.0374 6.0331 C.2 1 <0> 0.4913 32 O3 -11.4069 2.5701 5.4522 O.co2 1 <0> -0.6977 33 O4 -10.0746 2.4958 7.0889 O.co2 1 <0> -0.7205 34 C20 -10.6063 -1.2259 2.3030 C.2 1 <0> 0.4982 35 O5 -11.5309 -2.0147 2.3998 O.co2 1 <0> -0.7034 36 O6 -10.2927 -0.7854 1.2102 O.co2 1 <0> -0.6985 37 H4 0.1703 1.8211 1.0214 H 1 <0> 0.0571 38 H5 0.7548 1.8383 -0.6597 H 1 <0> 0.0493 39 H6 -0.9933 1.8128 -0.3255 H 1 <0> 0.0650 40 H7 -0.1563 -3.6871 -4.7835 H 1 <0> 0.4087 41 H8 -0.7136 -2.2962 -5.5433 H 1 <0> 0.4303 42 H9 0.6870 -3.6599 -0.0819 H 1 <0> 0.4011 43 H10 1.1936 -2.5264 1.9124 H 1 <0> 0.0980 44 H11 2.1216 -1.4737 0.8126 H 1 <0> 0.0722 45 H12 -1.5299 -2.0835 0.9069 H 1 <0> 0.0592 46 H13 -1.1378 -1.8340 2.6251 H 1 <0> 0.0636 47 H14 -1.9590 0.6372 1.5318 H 1 <0> 0.3980 48 H15 -3.1633 -2.6739 2.2975 H 1 <0> 0.1158 49 H16 -5.4849 -3.1988 2.9035 H 1 <0> 0.1306 50 H17 -6.5144 0.9500 2.5150 H 1 <0> 0.1286 51 H18 -4.1879 1.4662 1.9204 H 1 <0> 0.1212 52 H19 -8.2082 0.4294 2.9779 H 1 <0> 0.3904 53 H20 -10.4221 1.2792 3.4300 H 1 <0> 0.0598 54 H21 -11.5680 0.2446 4.3159 H 1 <0> 0.0716 55 H22 -9.9158 -0.0185 6.1460 H 1 <0> 0.0523 56 H23 -8.7698 1.0161 5.2602 H 1 <0> 0.0516 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 14 1 6 2 3 1 7 3 9 1 8 3 4 2 9 4 5 1 10 4 12 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 11 1 15 8 9 1 16 9 10 2 17 11 40 1 18 11 41 1 19 12 13 1 20 12 42 1 21 13 14 1 22 13 43 1 23 13 44 1 24 14 15 1 25 14 16 1 26 16 17 1 27 16 45 1 28 16 46 1 29 17 18 1 30 17 47 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 48 1 35 20 21 ar 36 20 49 1 37 21 22 ar 38 21 24 1 39 22 23 ar 40 22 50 1 41 23 51 1 42 24 25 2 43 24 26 am 44 26 27 1 45 26 52 1 46 27 28 1 47 27 29 1 48 27 34 1 49 29 30 1 50 29 53 1 51 29 54 1 52 30 31 1 53 30 55 1 54 30 56 1 55 31 32 2 56 31 33 1 57 34 35 2 58 34 36 1 @MOLECULE ZINC03954466 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3823 0.0096 C.ar 1 <0> -0.0211 2 C2 1.1936 2.0587 0.0017 C.ar 1 <0> -0.1270 3 C3 2.3701 1.3338 -0.0134 C.ar 1 <0> 0.1285 4 N1 2.3500 0.0153 -0.0207 N.ar 1 <0> -0.2908 5 C4 1.2179 -0.6610 -0.0136 C.ar 1 <0> 0.1284 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1270 7 C6 3.6185 -0.7174 -0.0378 C.3 1 <0> -0.0355 8 C7 4.0678 -0.9768 1.3771 C.2 1 <0> 0.4869 9 O1 3.3911 -0.5858 2.3130 O.co2 1 <0> -0.6668 10 O2 5.1080 -1.5776 1.5860 O.co2 1 <0> -0.6409 11 H1 -0.9518 1.9224 0.0259 H 1 <0> 0.1673 12 H2 1.2166 3.1385 0.0069 H 1 <0> 0.1765 13 H3 3.3170 1.8532 -0.0197 H 1 <0> 0.1954 14 H4 1.2411 -1.7407 -0.0203 H 1 <0> 0.1954 15 H5 -0.9217 -0.5635 0.0082 H 1 <0> 0.1765 16 H6 3.4827 -1.6669 -0.5557 H 1 <0> 0.1271 17 H7 4.3730 -0.1256 -0.5559 H 1 <0> 0.1271 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC03918157 67 70 0 0 0 SMALL USER_CHARGES 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -1.6007 4.0311 0.1066 C.3 1 <0> -0.1525 2 C2 -0.7552 3.5260 1.2775 C.3 1 <0> -0.0875 3 H1 0.2626 3.9037 1.1803 H 1 <0> 0.0689 4 C3 -0.7345 1.9962 1.2691 C.3 1 <0> -0.0926 5 C4 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1566 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4566 7 O1 -0.5042 -0.6201 0.9098 O.co2 1 <0> -0.6423 8 C6 -1.3592 4.0207 2.5934 C.3 1 <0> -0.0667 9 H2 -2.3816 3.6578 2.6990 H 1 <0> 0.0754 10 C7 -0.4962 3.5499 3.7906 C.3 1 <0> -0.1200 11 C8 -0.0670 4.8335 4.5526 C.3 1 <0> -0.1162 12 C9 -1.1522 5.8430 4.1625 C.3 1 <0> -0.0771 13 H3 -2.0759 5.6352 4.7026 H 1 <0> 0.0831 14 C10 -1.3289 5.5444 2.6490 C.3 1 <0> -0.0476 15 C11 -2.5805 6.2647 2.1875 C.3 1 <0> 0.1167 16 H4 -2.7820 6.0261 1.1432 H 1 <0> 0.0589 17 C12 -2.3235 7.7733 2.3408 C.3 1 <0> -0.1500 18 C13 -1.9627 8.1323 3.7782 C.3 1 <0> -0.0589 19 H5 -2.8192 7.9243 4.4194 H 1 <0> 0.0682 20 C14 -0.7700 7.3061 4.2842 C.3 1 <0> -0.0739 21 H6 0.1065 7.5100 3.6692 H 1 <0> 0.0792 22 C15 -0.4952 7.6650 5.7452 C.3 1 <0> -0.1113 23 C16 -0.1590 9.1542 5.8488 C.3 1 <0> -0.1169 24 C17 -1.3387 9.9819 5.3356 C.3 1 <0> -0.0672 25 H7 -2.2212 9.7691 5.9389 H 1 <0> 0.0761 26 C18 -1.6217 9.6199 3.8761 C.3 1 <0> -0.0447 27 C19 -2.8025 10.4482 3.3653 C.3 1 <0> -0.1046 28 C20 -2.4635 11.9367 3.4660 C.3 1 <0> -0.1540 29 C21 -2.1811 12.2981 4.9256 C.3 1 <0> 0.1059 30 H8 -1.9399 13.3586 4.9973 H 1 <0> 0.0487 31 C22 -0.9997 11.4704 5.4358 C.3 1 <0> -0.1095 32 O2 -3.3368 12.0177 5.7180 O.3 1 <0> -0.5621 33 C23 -0.3838 9.9167 3.0274 C.3 1 <0> -0.1521 34 O3 -3.6916 5.8761 2.9978 O.3 1 <0> -0.5566 35 C24 -0.1172 6.0662 1.8741 C.3 1 <0> -0.1568 36 H9 -1.6155 5.1209 0.1126 H 1 <0> 0.0529 37 H10 -1.1704 3.6787 -0.8308 H 1 <0> 0.0560 38 H11 -2.6185 3.6533 0.2039 H 1 <0> 0.0506 39 H12 -1.7571 1.6189 1.2768 H 1 <0> 0.0565 40 H13 -0.2073 1.6351 2.1522 H 1 <0> 0.0609 41 H14 1.0042 1.8801 0.0026 H 1 <0> 0.0586 42 H15 -0.5455 1.8639 -0.8728 H 1 <0> 0.0622 43 H16 -1.0834 2.9053 4.4446 H 1 <0> 0.0604 44 H17 0.3832 3.0158 3.4308 H 1 <0> 0.0679 45 H18 -0.0689 4.6619 5.6290 H 1 <0> 0.0580 46 H19 0.9145 5.1701 4.2189 H 1 <0> 0.0625 47 H20 -1.5036 8.0640 1.6840 H 1 <0> 0.0760 48 H21 -3.2215 8.3193 2.0515 H 1 <0> 0.0594 49 H22 -1.3794 7.4495 6.3450 H 1 <0> 0.0591 50 H23 0.3455 7.0762 6.1122 H 1 <0> 0.0608 51 H24 0.0387 9.4102 6.8897 H 1 <0> 0.0567 52 H25 0.7245 9.3696 5.2479 H 1 <0> 0.0620 53 H26 -3.0038 10.1911 2.3254 H 1 <0> 0.0615 54 H27 -3.6843 10.2349 3.9695 H 1 <0> 0.0660 55 H28 -1.5818 12.1502 2.8617 H 1 <0> 0.0728 56 H29 -3.3049 12.5264 3.1020 H 1 <0> 0.0595 57 H30 -0.7979 11.7279 6.4756 H 1 <0> 0.0649 58 H31 -0.1184 11.6839 4.8310 H 1 <0> 0.0757 59 H32 -4.1258 12.5083 5.4502 H 1 <0> 0.3731 60 H33 -0.5853 9.6578 1.9879 H 1 <0> 0.0541 61 H34 -0.1410 10.9770 3.0973 H 1 <0> 0.0541 62 H35 0.4569 9.3266 3.3923 H 1 <0> 0.0618 63 H36 -4.5246 6.3024 2.7536 H 1 <0> 0.3695 64 H37 -0.1975 5.7663 0.8292 H 1 <0> 0.0669 65 H38 -0.0856 7.1539 1.9384 H 1 <0> 0.0589 66 H39 0.7947 5.6502 2.3025 H 1 <0> 0.0621 67 O4 0.5827 -0.6618 -1.0138 O.co2 1 <0> -0.7816 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 17 1 32 15 34 1 33 17 18 1 34 17 47 1 35 17 48 1 36 18 19 1 37 18 26 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 49 1 43 22 50 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC02041003 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3754 0.0096 C.2 1 <0> 0.4083 2 H1 -3.0830 0.5445 0.0193 H 1 <0> 0.4277 3 C2 -1.3505 1.7626 0.0178 C.2 1 <0> -0.2341 4 N1 -2.1143 0.5936 0.0149 N.am 1 <0> -0.6017 5 C3 -1.2667 -0.4542 0.0053 C.2 1 <0> 0.6771 6 O1 -1.5971 -1.6255 0.0005 O.2 1 <0> -0.5857 7 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6205 8 C4 -1.6615 3.1307 0.0262 C.2 1 <0> 0.5766 9 O2 -2.8226 3.5073 0.0339 O.2 1 <0> -0.5861 10 N3 -0.6454 4.0219 0.0261 N.am 1 <0> -0.6559 11 C5 0.6431 3.5882 0.0179 C.2 1 <0> 0.6295 12 O3 1.6419 4.4964 0.0179 O.3 1 <0> -0.6608 13 N4 0.9421 2.3100 0.0055 N.2 1 <0> -0.6130 14 H2 0.7981 -0.5582 -0.0091 H 1 <0> 0.4303 15 H3 -0.8359 4.9730 0.0315 H 1 <0> 0.4084 @BOND 1 1 7 1 2 1 13 1 3 1 3 2 4 2 4 1 5 3 8 1 6 3 4 1 7 4 5 am 8 5 6 2 9 5 7 am 10 7 14 1 11 8 9 2 12 8 10 am 13 10 11 1 14 10 15 1 15 11 12 1 16 11 13 2 @MOLECULE ZINC05276091 56 59 0 0 0 SMALL USER_CHARGES 17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 8.1416 -1.0484 -5.5839 C.3 1 <0> -0.1967 2 C2 6.7342 -1.1573 -4.9936 C.3 1 <0> 0.0844 3 H1 6.1776 -1.9314 -5.5217 H 1 <0> 0.1102 4 C3 6.0266 0.1571 -5.1424 C.3 1 <0> 0.1123 5 C4 6.6262 1.2228 -4.2119 C.3 1 <0> -0.1588 6 C5 5.6215 1.3986 -3.0374 C.3 1 <0> -0.1116 7 C6 4.6755 0.1792 -3.1644 C.3 1 <0> -0.1132 8 H2 5.2955 -0.7664 -2.8184 H 1 <0> 0.1134 9 C7 4.5834 0.0721 -4.6873 C.3 1 <0> -0.0362 10 C8 3.7557 -1.1477 -5.1260 C.3 1 <0> -0.1093 11 C9 2.9704 -1.7504 -3.9466 C.3 1 <0> -0.0995 12 C10 2.2933 -0.4588 -3.2842 C.3 1 <0> -0.0770 13 H3 1.9620 0.1767 -4.0352 H 1 <0> 0.0774 14 C11 3.3630 0.2382 -2.4576 C.3 1 <0> -0.0599 15 H4 3.5175 -0.3532 -1.5629 H 1 <0> 0.0735 16 C12 2.8735 1.5735 -2.1053 C.3 1 <0> -0.1024 17 C13 1.7196 1.3425 -1.1269 C.3 1 <0> -0.1062 18 C14 0.6999 0.4226 -1.7345 C.2 1 <0> 0.0063 19 C15 -0.5895 0.8648 -1.7147 C.2 1 <0> -0.2490 20 C16 -1.6379 0.1007 -2.3292 C.2 1 <0> 0.3738 21 O1 -2.7927 0.5285 -2.4682 O.2 1 <0> -0.4773 22 C17 -1.4086 -1.3829 -2.6211 C.3 1 <0> -0.1400 23 C18 -0.0211 -1.4966 -3.2691 C.3 1 <0> -0.1121 24 C19 1.1015 -0.8173 -2.4483 C.3 1 <0> -0.0424 25 C20 1.4388 -1.8582 -1.3206 C.3 1 <0> -0.1434 26 C21 3.7978 1.3360 -5.2391 C.3 1 <0> -0.1392 27 O2 6.0612 0.5893 -6.5186 O.3 1 <0> -0.5494 28 O3 6.8237 -1.4959 -3.6082 O.3 1 <0> -0.5441 29 H5 8.6982 -0.2742 -5.0558 H 1 <0> 0.0620 30 H6 8.6557 -2.0034 -5.4758 H 1 <0> 0.0712 31 H7 8.0733 -0.7901 -6.6406 H 1 <0> 0.0697 32 H8 7.5968 0.9246 -3.8739 H 1 <0> 0.0746 33 H9 6.6249 2.1897 -4.7501 H 1 <0> 0.0774 34 H10 5.0873 2.2385 -3.0524 H 1 <0> 0.0775 35 H11 6.2547 1.2433 -2.1031 H 1 <0> 0.0600 36 H12 3.1125 -0.9127 -5.9851 H 1 <0> 0.0649 37 H13 4.4598 -1.9572 -5.5589 H 1 <0> 0.0494 38 H14 2.1007 -2.3733 -4.3647 H 1 <0> 0.0644 39 H15 3.5454 -2.2645 -3.2733 H 1 <0> 0.0814 40 H16 2.5941 2.1134 -2.8915 H 1 <0> 0.0696 41 H17 3.6863 2.1633 -1.5562 H 1 <0> 0.0716 42 H18 1.2217 2.3257 -0.9018 H 1 <0> 0.0787 43 H19 2.0770 0.8999 -0.1745 H 1 <0> 0.0905 44 H20 -0.8669 1.8061 -1.3015 H 1 <0> 0.1325 45 H21 -1.5069 -1.9080 -1.7758 H 1 <0> 0.0957 46 H22 -2.0430 -1.7568 -3.3629 H 1 <0> 0.0869 47 H23 0.2940 -2.4837 -3.4944 H 1 <0> 0.0895 48 H24 0.0178 -0.8789 -4.2120 H 1 <0> 0.0614 49 H25 1.7720 -2.7911 -1.7752 H 1 <0> 0.0655 50 H26 2.2298 -1.4611 -0.6845 H 1 <0> 0.0588 51 H27 0.5485 -2.0443 -0.7199 H 1 <0> 0.0590 52 H28 4.3878 2.2355 -5.0637 H 1 <0> 0.0495 53 H29 3.6249 1.2177 -6.3087 H 1 <0> 0.0547 54 H30 2.8412 1.4226 -4.7238 H 1 <0> 0.0567 55 H31 6.9531 0.6682 -6.8837 H 1 <0> 0.3704 56 H32 7.3073 -0.8496 -3.0757 H 1 <0> 0.3731 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 28 1 8 4 9 1 9 4 5 1 10 4 27 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 24 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 24 1 40 18 19 2 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 25 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC01532464 20 19 0 0 0 SMALL USER_CHARGES 2-amino-3-phosphonooxy-butanoic acid @ATOM 1 C1 1.1732 5.1402 -1.4258 C.3 1 <0> -0.1717 2 C2 0.9909 3.6212 -1.4086 C.3 1 <0> 0.1422 3 H1 -0.0244 3.3736 -1.7185 H 1 <0> 0.0858 4 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.0334 5 H2 0.4688 3.4843 0.6769 H 1 <0> 0.1250 6 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4766 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6186 8 O2 1.9237 3.0193 -2.3084 O.3 1 <0> -0.7448 9 P1 1.4737 2.1235 -3.5682 P.3 1 <0> 2.1165 10 O3 0.5959 1.0258 -3.1046 O.2 1 <0> -1.1320 11 H3 0.9993 5.5156 -2.4343 H 1 <0> 0.0831 12 H4 0.4617 5.5994 -0.7395 H 1 <0> 0.0591 13 H5 2.1885 5.3878 -1.1160 H 1 <0> 0.0425 14 H6 2.7179 3.2500 1.4264 H 1 <0> 0.4147 15 H7 3.2870 3.1816 -0.1348 H 1 <0> 0.4432 16 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7005 17 N1 2.5562 3.5557 0.4682 N.4 1 <0> -0.6155 18 H8 2.5863 4.5814 0.4342 H 1 <0> 0.4079 19 O5 0.6740 3.0418 -4.6214 O.3 1 <0> -1.2016 20 O6 2.7784 1.5035 -4.2792 O.3 1 <0> -1.1785 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 2 12 6 16 1 13 8 9 1 14 9 10 2 15 9 19 1 16 9 20 1 17 14 17 1 18 15 17 1 19 17 18 1 @MOLECULE ZINC00056413 16 16 0 0 0 SMALL USER_CHARGES 2-formylbenzoic acid @ATOM 1 C1 1.3440 5.8464 0.0098 C.ar 1 <0> -0.1403 2 C2 0.1255 5.1964 -0.0766 C.ar 1 <0> -0.1093 3 C3 0.0668 3.8147 -0.0791 C.ar 1 <0> -0.0941 4 C4 1.2373 3.0680 0.0165 C.ar 1 <0> -0.0691 5 C5 2.4792 3.7292 0.1046 C.ar 1 <0> -0.1650 6 C6 2.5181 5.1233 0.1001 C.ar 1 <0> -0.0843 7 C7 3.7273 2.9529 0.2002 C.2 1 <0> 0.3626 8 O1 4.7833 3.5222 0.3749 O.2 1 <0> -0.4982 9 C8 1.1792 1.5907 0.0195 C.2 1 <0> 0.4910 10 O2 2.2060 0.9425 -0.0048 O.co2 1 <0> -0.6208 11 H1 1.3777 6.9259 0.0062 H 1 <0> 0.1195 12 H2 -0.7856 5.7720 -0.1472 H 1 <0> 0.1210 13 H3 -0.8880 3.3151 -0.1513 H 1 <0> 0.1363 14 H4 3.4655 5.6375 0.1669 H 1 <0> 0.1256 15 H5 3.7017 1.8766 0.1147 H 1 <0> 0.1635 16 O3 -0.0126 0.9636 0.0491 O.co2 1 <0> -0.7383 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 15 1 15 9 10 2 16 9 16 1 @MOLECULE ZINC03875850 25 27 0 0 0 SMALL USER_CHARGES 1-hydroxyanthracene-9,10-dione @ATOM 1 C1 -3.7057 1.9137 0.0289 C.ar 1 <0> -0.0994 2 C2 -3.7236 3.2965 0.0366 C.ar 1 <0> -0.0968 3 C3 -2.5396 4.0129 0.0514 C.ar 1 <0> -0.0700 4 C4 -1.3214 3.3398 0.0347 C.ar 1 <0> -0.1172 5 C5 -1.3032 1.9339 0.0187 C.ar 1 <0> -0.1226 6 C6 -2.5036 1.2286 0.0200 C.ar 1 <0> -0.0678 7 C7 -0.0144 1.2109 0.0087 C.2 1 <0> 0.4359 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4264 9 C8 1.2542 1.9687 0.0007 C.ar 1 <0> -0.1046 10 C9 2.4717 1.2966 -0.0151 C.ar 1 <0> -0.0782 11 C10 3.6591 2.0114 -0.0226 C.ar 1 <0> -0.0803 12 C11 3.6470 3.3910 -0.0150 C.ar 1 <0> -0.1269 13 C12 2.4396 4.0841 0.0003 C.ar 1 <0> 0.1624 14 C13 1.2339 3.3761 0.0085 C.ar 1 <0> -0.1527 15 C14 -0.0516 4.0967 0.0256 C.2 1 <0> 0.4318 16 O2 -0.0677 5.3121 0.0328 O.2 1 <0> -0.4146 17 O3 2.4330 5.4398 0.0081 O.3 1 <0> -0.4763 18 H1 -4.6360 1.3650 0.0303 H 1 <0> 0.1394 19 H2 -4.6679 3.8207 0.0436 H 1 <0> 0.1393 20 H3 -2.5608 5.0927 0.0574 H 1 <0> 0.1442 21 H4 -2.4964 0.1487 0.0137 H 1 <0> 0.1443 22 H5 2.4920 0.2168 -0.0211 H 1 <0> 0.1472 23 H6 4.6016 1.4841 -0.0348 H 1 <0> 0.1443 24 H7 4.5793 3.9362 -0.0214 H 1 <0> 0.1452 25 H8 2.4228 5.8382 -0.8730 H 1 <0> 0.3999 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 22 1 19 11 12 ar 20 11 23 1 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 17 1 25 14 15 1 26 15 16 2 27 17 25 1 @MOLECULE ZINC03860817 16 16 0 0 0 SMALL USER_CHARGES piperidin-2-one @ATOM 1 C1 -0.7608 1.5970 -1.2291 C.3 1 <0> -0.1256 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1399 3 C3 -0.7350 1.5822 1.2611 C.3 1 <0> 0.1081 4 N1 -2.1609 1.2736 1.1798 N.am 1 <0> -0.7233 5 C4 -2.8022 0.9886 0.0458 C.2 1 <0> 0.5180 6 O1 -3.9970 0.7873 0.0971 O.2 1 <0> -0.5585 7 C5 -2.1238 0.9031 -1.2913 C.3 1 <0> -0.1370 8 H1 -0.9011 2.6753 -1.1536 H 1 <0> 0.0714 9 H2 -0.1883 1.3635 -2.1267 H 1 <0> 0.0792 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0734 11 H4 1.0090 1.4654 0.0003 H 1 <0> 0.0862 12 H5 -0.3073 1.0982 2.1391 H 1 <0> 0.0786 13 H6 -0.6045 2.6608 1.3487 H 1 <0> 0.0675 14 H7 -2.6731 1.2757 2.0035 H 1 <0> 0.3995 15 H8 -2.7440 1.3901 -2.0438 H 1 <0> 0.1015 16 H9 -1.9851 -0.1439 -1.5606 H 1 <0> 0.1008 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 am 12 4 14 1 13 5 6 2 14 5 7 1 15 7 15 1 16 7 16 1 @MOLECULE ZINC04015531 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3903 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6445 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4269 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5750 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5083 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.1026 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2679 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5067 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4501 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2323 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4265 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.3126 13 H2 -0.3287 -2.8957 0.5870 H 1 <0> 0.1281 14 C7 0.1150 -3.4817 -1.4675 C.3 1 <0> 0.0780 15 H3 0.9483 -3.3715 -2.1615 H 1 <0> 0.0959 16 C8 -0.2864 -4.9734 -1.3073 C.3 1 <0> 0.0460 17 H4 -0.1527 -5.5139 -2.2443 H 1 <0> 0.0963 18 C9 0.7129 -5.4687 -0.2399 C.3 1 <0> 0.0538 19 H5 1.5487 -5.9752 -0.7226 H 1 <0> 0.1085 20 O2 1.1864 -4.3208 0.4770 O.3 1 <0> -0.3471 21 C10 0.0107 -6.4284 0.7229 C.3 1 <0> 0.0650 22 O3 0.9666 -6.9718 1.6355 O.3 1 <0> -0.5626 23 O4 -1.6327 -5.0906 -0.8428 O.3 1 <0> -0.5358 24 O5 -1.0007 -2.6884 -1.8773 O.3 1 <0> -0.5210 25 H6 -0.9679 1.8086 0.0256 H 1 <0> 0.2195 26 H7 3.4080 -3.0200 -0.0463 H 1 <0> 0.2255 27 H8 -0.7563 -5.8889 1.2786 H 1 <0> 0.0648 28 H9 -0.4518 -7.2370 0.1569 H 1 <0> 0.0607 29 H10 0.5908 -7.5903 2.2768 H 1 <0> 0.3856 30 H11 -1.9307 -6.0033 -0.7267 H 1 <0> 0.3841 31 H12 -1.3039 -2.8711 -2.7772 H 1 <0> 0.3883 @BOND 1 1 8 2 2 1 2 1 3 1 25 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 26 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 24 1 22 16 17 1 23 16 18 1 24 16 23 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 30 1 33 24 31 1 @MOLECULE ZINC06583733 22 23 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-2-(1H-indol-3-yl)acetic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1613 2 C2 1.1834 1.7808 0.0003 C.ar 1 <0> -0.1022 3 C3 1.1871 3.1582 0.0068 C.ar 1 <0> -0.1427 4 C4 -0.0185 3.8524 0.0215 C.ar 1 <0> 0.0930 5 C5 -1.2275 3.1334 0.0297 C.ar 1 <0> -0.0852 6 C6 -1.2080 1.7373 0.0172 C.ar 1 <0> -0.0421 7 C7 -2.2949 4.1366 0.0451 C.2 1 <0> -0.1508 8 C8 -1.7017 5.3408 0.0453 C.2 1 <0> 0.0322 9 N1 -0.3417 5.1908 0.0314 N.pl3 1 <0> -0.5984 10 H1 0.2992 5.9188 0.0285 H 1 <0> 0.4103 11 C9 -3.7777 3.8677 0.0574 C.3 1 <0> 0.1286 12 H2 -3.9905 2.9776 -0.5347 H 1 <0> 0.1048 13 C10 -4.2368 3.6490 1.4760 C.2 1 <0> 0.4462 14 O1 -5.0024 4.4294 1.9903 O.co2 1 <0> -0.6341 15 O2 -4.4694 4.9871 -0.4999 O.3 1 <0> -0.5542 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1179 17 H4 2.1204 1.2438 -0.0111 H 1 <0> 0.1184 18 H5 2.1228 3.6976 0.0000 H 1 <0> 0.1130 19 H6 -2.1344 1.1823 0.0190 H 1 <0> 0.1254 20 H7 -2.2210 6.2877 0.0548 H 1 <0> 0.1659 21 H8 -4.3257 5.8157 -0.0225 H 1 <0> 0.3685 22 O3 -3.7951 2.5871 2.1682 O.co2 1 <0> -0.7531 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 20 1 17 9 10 1 18 11 12 1 19 11 13 1 20 11 15 1 21 13 14 2 22 13 22 1 23 15 21 1 @MOLECULE ZINC03833823 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2676 1.6004 0.0324 C.3 1 <0> -0.1585 2 C2 0.1484 0.0751 0.0479 C.3 1 <0> -0.0518 3 C3 -1.2807 -0.3255 0.3600 C.3 1 <0> -0.1050 4 C4 -1.6710 0.3741 1.6716 C.3 1 <0> -0.1227 5 C5 -0.7230 0.0098 2.8102 C.3 1 <0> -0.0660 6 H1 -0.8375 -1.0491 3.0421 H 1 <0> 0.0726 7 C6 0.7424 0.2855 2.4433 C.3 1 <0> -0.0800 8 H2 0.8900 1.3523 2.2752 H 1 <0> 0.0893 9 C7 1.0432 -0.5113 1.1727 C.3 1 <0> -0.0782 10 H3 0.8269 -1.5696 1.3190 H 1 <0> 0.0809 11 C8 2.4462 -0.3128 0.5881 C.3 1 <0> -0.1152 12 C9 2.2607 -0.7055 -0.9030 C.3 1 <0> -0.1178 13 C10 0.7587 -0.5040 -1.2242 C.3 1 <0> -0.1261 14 H4 0.2927 -1.4594 -1.4657 H 1 <0> 0.0991 15 C11 0.5946 0.4623 -2.3689 C.2 1 <0> 0.3620 16 O1 1.4716 1.2528 -2.6222 O.2 1 <0> -0.4258 17 C12 -0.6640 0.4420 -3.1976 C.3 1 <0> 0.0236 18 O2 -0.5817 1.4436 -4.2135 O.3 1 <0> -0.5550 19 C13 1.6414 -0.1932 3.5871 C.3 1 <0> -0.1131 20 C14 1.3644 0.6527 4.8317 C.3 1 <0> -0.0982 21 C15 -0.1186 0.5858 5.1482 C.2 1 <0> -0.0162 22 C16 -0.4726 0.3160 6.4045 C.2 1 <0> -0.2425 23 C17 -1.8921 0.2556 6.7697 C.2 1 <0> 0.3880 24 O3 -2.2734 -0.3407 7.7551 O.2 1 <0> -0.4577 25 C18 -2.8574 0.9785 5.8506 C.3 1 <0> -0.1687 26 C19 -2.5427 0.5392 4.4212 C.3 1 <0> -0.1046 27 C20 -1.0876 0.8344 4.0511 C.3 1 <0> -0.0309 28 C21 -0.9945 2.3151 3.6772 C.3 1 <0> -0.1507 29 H5 1.3056 1.8819 -0.1450 H 1 <0> 0.0651 30 H6 -0.3595 2.0058 -0.7616 H 1 <0> 0.0513 31 H7 -0.0582 2.0001 0.9927 H 1 <0> 0.0730 32 H8 -1.9413 -0.0018 -0.4443 H 1 <0> 0.0645 33 H9 -1.3451 -1.4067 0.4824 H 1 <0> 0.0693 34 H10 -1.6459 1.4532 1.5198 H 1 <0> 0.0751 35 H11 -2.6841 0.0784 1.9443 H 1 <0> 0.0672 36 H12 2.7573 0.7280 0.6769 H 1 <0> 0.0710 37 H13 3.1637 -0.9737 1.0745 H 1 <0> 0.0689 38 H14 2.8687 -0.0611 -1.5380 H 1 <0> 0.0803 39 H15 2.5386 -1.7488 -1.0526 H 1 <0> 0.0700 40 H16 -0.7778 -0.5377 -3.6616 H 1 <0> 0.0796 41 H17 -1.5234 0.6430 -2.5579 H 1 <0> 0.0798 42 H18 -1.3595 1.4877 -4.7862 H 1 <0> 0.3849 43 H19 1.4290 -1.2402 3.8036 H 1 <0> 0.0660 44 H20 2.6869 -0.0849 3.2984 H 1 <0> 0.0724 45 H21 1.9356 0.2618 5.6737 H 1 <0> 0.0775 46 H22 1.6511 1.6870 4.6417 H 1 <0> 0.0841 47 H23 0.2856 0.1414 7.1535 H 1 <0> 0.1338 48 H24 -3.8826 0.7087 6.1039 H 1 <0> 0.0922 49 H25 -2.7226 2.0560 5.9453 H 1 <0> 0.0996 50 H26 -2.7201 -0.5325 4.3316 H 1 <0> 0.0685 51 H27 -3.2044 1.0662 3.7338 H 1 <0> 0.0833 52 H28 -1.6891 2.5292 2.8650 H 1 <0> 0.0692 53 H29 -1.2494 2.9254 4.5436 H 1 <0> 0.0587 54 H30 0.0215 2.5457 3.3567 H 1 <0> 0.0639 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 42 1 36 19 20 1 37 19 43 1 38 19 44 1 39 20 21 1 40 20 45 1 41 20 46 1 42 21 27 1 43 21 22 2 44 22 23 1 45 22 47 1 46 23 24 2 47 23 25 1 48 25 26 1 49 25 48 1 50 25 49 1 51 26 27 1 52 26 50 1 53 26 51 1 54 27 28 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE ZINC03860797 9 8 0 0 0 SMALL USER_CHARGES 2,2,2-trichloroethanol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0786 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.1364 3 Cl1 0.2571 3.5970 1.4912 Cl 1 <0> -0.0794 4 Cl2 2.7818 3.8409 -0.0039 Cl 1 <0> -0.0800 5 Cl3 0.2290 3.6129 -1.4530 Cl 1 <0> -0.0794 6 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5504 7 H1 1.8401 1.2428 0.8812 H 1 <0> 0.0878 8 H2 1.8231 1.2523 -0.8987 H 1 <0> 0.0878 9 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.3984 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 6 9 1 @MOLECULE ZINC08376408 39 40 0 0 0 SMALL USER_CHARGES [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate @ATOM 1 C1 -1.3237 3.4607 0.0271 C.ar 1 <0> -0.0720 2 C2 -1.3033 2.0632 0.0194 C.ar 1 <0> -0.1018 3 C3 -2.5048 1.3494 0.0154 C.ar 1 <0> -0.0839 4 C4 -3.7095 2.0266 0.0292 C.ar 1 <0> 0.0859 5 C5 -3.7269 3.4190 0.0369 C.ar 1 <0> 0.0940 6 C6 -2.5313 4.1328 0.0360 C.ar 1 <0> 0.0893 7 O1 -2.5520 5.4927 0.0435 O.3 1 <0> -0.4778 8 O2 -4.9128 4.0823 0.0447 O.3 1 <0> -0.4726 9 O3 -4.8791 1.3326 0.0296 O.3 1 <0> -0.4790 10 C7 -0.0162 1.3433 0.0094 C.2 1 <0> 0.5137 11 O4 1.0277 1.9651 0.0028 O.2 1 <0> -0.4699 12 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3741 13 C8 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.2246 14 H1 1.8990 -0.2823 0.8245 H 1 <0> 0.1231 15 C9 1.1284 -2.1618 0.1040 C.3 1 <0> 0.0664 16 H2 0.5805 -2.3949 1.0170 H 1 <0> 0.0793 17 C10 0.3438 -2.6726 -1.1083 C.3 1 <0> 0.0814 18 H3 -0.6528 -2.2312 -1.1100 H 1 <0> 0.0855 19 C11 1.0842 -2.2711 -2.3878 C.3 1 <0> 0.0926 20 H4 0.5056 -2.5826 -3.2575 H 1 <0> 0.0734 21 C12 1.2621 -0.7507 -2.4095 C.3 1 <0> 0.0990 22 H5 0.2837 -0.2705 -2.4289 H 1 <0> 0.0797 23 O6 1.9720 -0.3388 -1.2397 O.3 1 <0> -0.3333 24 C13 2.0534 -0.3470 -3.6552 C.3 1 <0> 0.0892 25 O7 2.1203 1.0781 -3.7359 O.3 1 <0> -0.5664 26 O8 2.3659 -2.9023 -2.4159 O.3 1 <0> -0.5315 27 O9 0.2380 -4.0962 -1.0440 O.3 1 <0> -0.5508 28 O10 2.4113 -2.7901 0.1419 O.3 1 <0> -0.5132 29 H6 -0.3967 4.0148 0.0265 H 1 <0> 0.1544 30 H7 -2.4919 0.2695 0.0053 H 1 <0> 0.1512 31 H8 -2.5618 5.8907 -0.8377 H 1 <0> 0.3938 32 H9 -5.2594 4.2789 -0.8364 H 1 <0> 0.3920 33 H10 -5.2205 1.1367 -0.8536 H 1 <0> 0.3925 34 H11 3.0622 -0.7552 -3.5928 H 1 <0> 0.0694 35 H12 1.5574 -0.7384 -4.5434 H 1 <0> 0.0625 36 H13 2.6087 1.4061 -4.5033 H 1 <0> 0.3831 37 H14 2.3289 -3.8685 -2.4043 H 1 <0> 0.3852 38 H15 -0.2210 -4.4213 -0.2574 H 1 <0> 0.3863 39 H16 2.9651 -2.5091 0.8832 H 1 <0> 0.3789 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 31 1 14 8 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 23 1 21 13 15 1 22 15 16 1 23 15 17 1 24 15 28 1 25 17 18 1 26 17 19 1 27 17 27 1 28 19 20 1 29 19 21 1 30 19 26 1 31 21 22 1 32 21 23 1 33 21 24 1 34 24 25 1 35 24 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 27 38 1 40 28 39 1 @MOLECULE ZINC13515489 29 28 0 0 0 SMALL USER_CHARGES 2-(heptanoylamino)acetic acid @ATOM 1 C1 -7.4480 0.4083 0.0396 C.3 1 <0> -0.1533 2 C2 -6.2987 1.4182 0.0396 C.3 1 <0> -0.1255 3 C3 -4.9634 0.6713 0.0292 C.3 1 <0> -0.1208 4 C4 -3.8141 1.6813 0.0293 C.3 1 <0> -0.1206 5 C5 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1026 6 C6 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1398 7 C7 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5015 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5602 9 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7073 10 C8 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0754 11 C9 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4588 12 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 13 H1 -7.3860 -0.2127 -0.8541 H 1 <0> 0.0529 14 H2 -7.3776 -0.2223 0.9258 H 1 <0> 0.0529 15 H3 -8.3993 0.9404 0.0470 H 1 <0> 0.0510 16 H4 -6.3607 2.0392 0.9333 H 1 <0> 0.0599 17 H5 -6.3692 2.0489 -0.8466 H 1 <0> 0.0599 18 H6 -4.9014 0.0504 -0.8644 H 1 <0> 0.0615 19 H7 -4.8930 0.0407 0.9155 H 1 <0> 0.0615 20 H8 -3.8761 2.3022 0.9230 H 1 <0> 0.0612 21 H9 -3.8846 2.3119 -0.8570 H 1 <0> 0.0612 22 H10 -2.4169 0.3134 -0.8748 H 1 <0> 0.0679 23 H11 -2.4084 0.3037 0.9051 H 1 <0> 0.0679 24 H12 -1.3916 2.5653 0.9126 H 1 <0> 0.0898 25 H13 -1.4000 2.5749 -0.8673 H 1 <0> 0.0899 26 H14 1.1304 2.8682 0.0067 H 1 <0> 0.4071 27 H15 2.4967 0.5526 0.8712 H 1 <0> 0.0719 28 H16 2.4797 0.5621 -0.9086 H 1 <0> 0.0719 29 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7578 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 24 1 19 6 25 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 26 1 24 10 11 1 25 10 27 1 26 10 28 1 27 11 12 2 28 11 29 1 @MOLECULE ZINC08376405 39 40 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate @ATOM 1 C1 -0.4477 6.9704 -5.0033 C.ar 1 <0> -0.0722 2 C2 -0.4049 5.5850 -4.8240 C.ar 1 <0> -0.1010 3 C3 -1.0719 4.7460 -5.7208 C.ar 1 <0> -0.0818 4 C4 -1.7810 5.2885 -6.7758 C.ar 1 <0> 0.0865 5 C5 -1.8220 6.6692 -6.9521 C.ar 1 <0> 0.0948 6 C6 -1.1535 7.5072 -6.0634 C.ar 1 <0> 0.0888 7 O1 -1.1956 8.8553 -6.2385 O.3 1 <0> -0.4774 8 O2 -2.5152 7.1996 -7.9935 O.3 1 <0> -0.4723 9 O3 -2.4347 4.4729 -7.6460 O.3 1 <0> -0.4783 10 C7 0.3479 5.0093 -3.6940 C.2 1 <0> 0.5164 11 O4 0.9316 5.7395 -2.9179 O.2 1 <0> -0.4753 12 O5 0.3884 3.6734 -3.5223 O.3 1 <0> -0.3385 13 C8 1.1483 3.1772 -2.3889 C.3 1 <0> 0.2398 14 H1 2.1378 3.6342 -2.3864 H 1 <0> 0.0827 15 C9 1.2886 1.6564 -2.4947 C.3 1 <0> 0.0611 16 H2 0.2990 1.2014 -2.5381 H 1 <0> 0.0946 17 C10 2.0388 1.1339 -1.2656 C.3 1 <0> 0.0868 18 H3 3.0459 1.5503 -1.2489 H 1 <0> 0.0781 19 C11 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0859 20 H4 1.8416 1.2415 0.8798 H 1 <0> 0.0895 21 C12 1.1462 3.0862 0.0077 C.3 1 <0> 0.1111 22 H5 2.1357 3.5421 0.0416 H 1 <0> 0.0887 23 O6 0.4674 3.5082 -1.1769 O.3 1 <0> -0.3622 24 C13 0.3435 3.5171 1.2369 C.3 1 <0> 0.0892 25 O7 0.3118 4.9440 1.3089 O.3 1 <0> -0.5648 26 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5454 27 O9 2.1101 -0.2923 -1.3197 O.3 1 <0> -0.5525 28 O10 2.0186 1.3253 -3.6777 O.3 1 <0> -0.5566 29 H6 0.0700 7.6209 -4.3139 H 1 <0> 0.1544 30 H7 -1.0368 3.6749 -5.5872 H 1 <0> 0.1527 31 H8 -0.4835 9.2023 -6.7930 H 1 <0> 0.3932 32 H9 -1.9916 7.3100 -8.7989 H 1 <0> 0.3919 33 H10 -1.8994 4.1941 -8.4015 H 1 <0> 0.3925 34 H11 -0.6741 3.1345 1.1588 H 1 <0> 0.0692 35 H12 0.8136 3.1184 2.1359 H 1 <0> 0.0674 36 H13 -0.1816 5.2887 2.0658 H 1 <0> 0.3845 37 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3896 38 H15 2.5745 -0.6337 -2.0961 H 1 <0> 0.3960 39 H16 1.6021 1.6305 -4.4953 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 31 1 14 8 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 23 1 21 13 15 1 22 15 16 1 23 15 17 1 24 15 28 1 25 17 18 1 26 17 19 1 27 17 27 1 28 19 20 1 29 19 21 1 30 19 26 1 31 21 22 1 32 21 23 1 33 21 24 1 34 24 25 1 35 24 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 27 38 1 40 28 39 1 @MOLECULE ZINC00403086 19 20 0 0 0 SMALL USER_CHARGES 3-methyl-9H-purin-6-imine @ATOM 1 C1 0.1966 -4.2036 -0.0220 C.3 1 <0> 0.0419 2 N1 0.0819 -2.7432 -0.0126 N.pl3 1 <0> -0.4520 3 C2 1.2028 -1.9837 -0.0185 C.2 1 <0> 0.4607 4 N2 1.1741 -0.6824 -0.0185 N.2 1 <0> -0.5558 5 C3 0.0021 -0.0041 0.0020 C.cat 1 <0> 0.5596 6 N3 -0.0158 1.3129 0.0093 N.pl3 1 <0> -0.7605 7 C4 -1.2506 -0.7753 0.0098 C.2 1 <0> -0.1464 8 C5 -1.1611 -2.1602 0.0016 C.2 1 <0> 0.3057 9 N4 -2.4400 -2.6280 0.0109 N.2 1 <0> -0.4796 10 C6 -3.2713 -1.5475 0.0243 C.2 1 <0> 0.3121 11 N5 -2.5629 -0.4537 0.0236 N.pl3 1 <0> -0.5112 12 H1 1.2592 -4.4879 -0.0329 H 1 <0> 0.1163 13 H2 -0.2995 -4.6046 -0.9182 H 1 <0> 0.1054 14 H3 -0.2838 -4.6149 0.8780 H 1 <0> 0.1053 15 H4 2.1624 -2.4792 -0.0300 H 1 <0> 0.2451 16 H5 -0.9757 1.8498 0.0260 H 1 <0> 0.4591 17 H6 -4.3504 -1.5913 0.0337 H 1 <0> 0.2482 18 H7 -2.8703 0.6024 0.0321 H 1 <0> 0.4728 19 H8 0.9292 1.8759 -0.0013 H 1 <0> 0.4732 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 5 6 2 11 5 7 1 12 6 16 1 13 6 19 1 14 7 11 1 15 7 8 2 16 8 9 1 17 9 10 2 18 10 11 1 19 10 17 1 20 11 18 1 @MOLECULE ZINC03881959 50 52 0 0 0 SMALL USER_CHARGES 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.4339 -0.4203 0.0055 C.ar 1 <0> -0.0945 2 C2 -3.6203 -1.1211 0.0123 C.ar 1 <0> -0.1436 3 C3 -4.8313 -0.4408 0.0222 C.ar 1 <0> 0.1080 4 C4 -4.8527 0.9480 0.0303 C.ar 1 <0> -0.1445 5 C5 -3.6714 1.6575 0.0285 C.ar 1 <0> -0.0883 6 C6 -2.4503 0.9773 0.0190 C.ar 1 <0> -0.0689 7 C7 -1.1844 1.7313 0.0171 C.2 1 <0> -0.0948 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1094 9 C9 1.2537 1.8301 -0.0001 C.ar 1 <0> -0.0034 10 C10 1.2374 3.2270 0.0076 C.ar 1 <0> -0.1716 11 C11 2.4295 3.9309 0.0005 C.ar 1 <0> 0.1480 12 C12 3.6394 3.2511 -0.0138 C.ar 1 <0> -0.2115 13 C13 3.6609 1.8638 -0.0210 C.ar 1 <0> 0.1459 14 C14 2.4739 1.1506 -0.0095 C.ar 1 <0> -0.1445 15 O1 4.8488 1.2038 -0.0345 O.3 1 <0> -0.2924 16 C15 6.0343 2.0017 -0.0406 C.3 1 <0> 0.2243 17 H1 5.9605 2.7564 -0.8237 H 1 <0> 0.0691 18 C16 7.2494 1.1087 -0.3048 C.3 1 <0> 0.0667 19 H2 7.1588 0.6525 -1.2905 H 1 <0> 0.0735 20 C17 8.5211 1.9609 -0.2501 C.3 1 <0> 0.0793 21 H3 8.4927 2.7094 -1.0419 H 1 <0> 0.0804 22 C18 8.5971 2.6581 1.1117 C.3 1 <0> 0.0902 23 H4 9.4702 3.3100 1.1389 H 1 <0> 0.0758 24 C19 7.3299 3.4913 1.3211 C.3 1 <0> 0.1114 25 H5 7.2731 4.2655 0.5560 H 1 <0> 0.0805 26 O2 6.1832 2.6437 1.2274 O.3 1 <0> -0.3616 27 C20 7.3708 4.1432 2.7047 C.3 1 <0> 0.0900 28 O3 6.2457 5.0113 2.8556 O.3 1 <0> -0.5687 29 O4 8.6997 1.6769 2.1455 O.3 1 <0> -0.5282 30 O5 9.6658 1.1231 -0.4227 O.3 1 <0> -0.5456 31 O6 7.3164 0.0865 0.6915 O.3 1 <0> -0.5207 32 O7 2.4150 5.2898 0.0079 O.3 1 <0> -0.4974 33 O8 -5.9985 -1.1360 0.0236 O.3 1 <0> -0.4997 34 H6 -1.4928 -0.9501 -0.0067 H 1 <0> 0.1310 35 H7 -3.6086 -2.2010 0.0057 H 1 <0> 0.1312 36 H8 -5.7967 1.4727 0.0376 H 1 <0> 0.1314 37 H9 -3.6890 2.7373 0.0347 H 1 <0> 0.1306 38 H10 -1.1990 2.8112 0.0230 H 1 <0> 0.1262 39 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1278 40 H12 0.2964 3.7569 0.0187 H 1 <0> 0.1341 41 H13 4.5673 3.8038 -0.0190 H 1 <0> 0.1350 42 H14 2.4916 0.0707 -0.0110 H 1 <0> 0.1366 43 H15 7.3383 3.3697 3.4719 H 1 <0> 0.0701 44 H16 8.2904 4.7190 2.8080 H 1 <0> 0.0649 45 H17 6.2070 5.4597 3.7115 H 1 <0> 0.3842 46 H18 9.4813 1.1119 2.0752 H 1 <0> 0.3855 47 H19 9.6831 0.6497 -1.2657 H 1 <0> 0.3873 48 H20 6.5399 -0.4893 0.7171 H 1 <0> 0.3818 49 H21 2.4189 5.6784 0.8934 H 1 <0> 0.3960 50 H22 -6.3404 -1.3322 -0.8594 H 1 <0> 0.3924 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 38 1 15 8 9 1 16 8 39 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 40 1 21 11 12 ar 22 11 32 1 23 12 13 ar 24 12 41 1 25 13 14 ar 26 13 15 1 27 14 42 1 28 15 16 1 29 16 17 1 30 16 26 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 31 1 35 20 21 1 36 20 22 1 37 20 30 1 38 22 23 1 39 22 24 1 40 22 29 1 41 24 25 1 42 24 26 1 43 24 27 1 44 27 28 1 45 27 43 1 46 27 44 1 47 28 45 1 48 29 46 1 49 30 47 1 50 31 48 1 51 32 49 1 52 33 50 1 @MOLECULE ZINC03881960 50 52 0 0 0 SMALL USER_CHARGES 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.0904 2.4064 -1.2239 C.ar 1 <0> -0.0884 2 C2 1.8394 1.8289 -1.2100 C.ar 1 <0> -0.1444 3 C3 1.2224 1.5322 -0.0014 C.ar 1 <0> 0.1079 4 C4 1.8600 1.8211 1.1983 C.ar 1 <0> -0.1436 5 C5 3.1135 2.3934 1.1945 C.ar 1 <0> -0.0948 6 C6 3.7385 2.6938 -0.0192 C.ar 1 <0> -0.0687 7 C7 5.0760 3.3118 -0.0286 C.2 1 <0> -0.0954 8 C8 5.6966 3.5869 1.1298 C.2 1 <0> -0.1092 9 C9 7.0346 4.2051 1.1204 C.ar 1 <0> -0.0053 10 C10 7.6591 4.5058 -0.0926 C.ar 1 <0> -0.1707 11 C11 8.9159 5.0864 -0.0962 C.ar 1 <0> 0.1479 12 C12 9.5556 5.3693 1.1026 C.ar 1 <0> -0.2078 13 C13 8.9395 5.0726 2.3098 C.ar 1 <0> 0.1431 14 C14 7.6798 4.4975 2.3240 C.ar 1 <0> -0.1464 15 O1 9.5708 5.3525 3.4804 O.3 1 <0> -0.3292 16 C15 10.8652 5.9514 3.3923 C.3 1 <0> 0.2133 17 H1 10.8064 6.8572 2.7890 H 1 <0> 0.1140 18 C16 11.3608 6.3048 4.7970 C.3 1 <0> 0.0677 19 H2 10.6460 6.9722 5.2783 H 1 <0> 0.0768 20 C17 11.4980 5.0201 5.6199 C.3 1 <0> 0.0818 21 H3 10.5196 4.5531 5.7326 H 1 <0> 0.0857 22 C18 12.4454 4.0603 4.8936 C.3 1 <0> 0.0930 23 H4 12.5056 3.1216 5.4443 H 1 <0> 0.0724 24 C19 11.9079 3.7936 3.4851 C.3 1 <0> 0.1047 25 H5 10.9341 3.3085 3.5535 H 1 <0> 0.0840 26 O2 11.7752 5.0321 2.7848 O.3 1 <0> -0.3482 27 C20 12.8799 2.8831 2.7320 C.3 1 <0> 0.0891 28 O3 12.3235 2.5398 1.4613 O.3 1 <0> -0.5648 29 O4 13.7450 4.6478 4.8054 O.3 1 <0> -0.5322 30 O5 12.0298 5.3325 6.9089 O.3 1 <0> -0.5520 31 O6 12.6318 6.9517 4.7063 O.3 1 <0> -0.5145 32 O7 9.5245 5.3793 -1.2755 O.3 1 <0> -0.4945 33 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4997 34 H6 3.5695 2.6364 -2.1641 H 1 <0> 0.1307 35 H7 1.3377 1.6068 -2.1402 H 1 <0> 0.1314 36 H8 1.3743 1.5930 2.1356 H 1 <0> 0.1310 37 H9 3.6104 2.6136 2.1278 H 1 <0> 0.1306 38 H10 5.5572 3.5434 -0.9673 H 1 <0> 0.1261 39 H11 5.2154 3.3552 2.0685 H 1 <0> 0.1270 40 H12 7.1625 4.2853 -1.0259 H 1 <0> 0.1331 41 H13 10.5363 5.8216 1.0956 H 1 <0> 0.1411 42 H14 7.1990 4.2713 3.2643 H 1 <0> 0.1344 43 H15 13.8262 3.4039 2.5856 H 1 <0> 0.0676 44 H16 13.0505 1.9756 3.3111 H 1 <0> 0.0613 45 H17 12.8873 1.9628 0.9281 H 1 <0> 0.3824 46 H18 14.1450 4.8484 5.6626 H 1 <0> 0.3844 47 H19 11.4831 5.9427 7.4226 H 1 <0> 0.3856 48 H20 12.6201 7.7716 4.1937 H 1 <0> 0.3768 49 H21 9.3302 6.2660 -1.6088 H 1 <0> 0.3923 50 H22 0.0021 -0.0041 0.0020 H 1 <0> 0.3925 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 38 1 15 8 9 1 16 8 39 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 40 1 21 11 12 ar 22 11 32 1 23 12 13 ar 24 12 41 1 25 13 14 ar 26 13 15 1 27 14 42 1 28 15 16 1 29 16 17 1 30 16 26 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 31 1 35 20 21 1 36 20 22 1 37 20 30 1 38 22 23 1 39 22 24 1 40 22 29 1 41 24 25 1 42 24 26 1 43 24 27 1 44 27 28 1 45 27 43 1 46 27 44 1 47 28 45 1 48 29 46 1 49 30 47 1 50 31 48 1 51 32 49 1 52 33 50 1 @MOLECULE ZINC00967928 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3568 0.0095 C.ar 1 <0> -0.1183 2 C2 1.1685 2.0907 0.0021 C.ar 1 <0> -0.1111 3 C3 2.3783 1.4677 -0.0132 C.ar 1 <0> -0.1091 4 C4 2.4374 0.0632 -0.0213 C.ar 1 <0> -0.0382 5 C5 3.6678 -0.6139 -0.0366 C.ar 1 <0> -0.1367 6 C6 3.6868 -1.9795 -0.0437 C.ar 1 <0> 0.1100 7 C7 2.4965 -2.7136 -0.0364 C.ar 1 <0> -0.1405 8 C8 1.2893 -2.0877 -0.0220 C.ar 1 <0> -0.0877 9 C9 1.2323 -0.6830 -0.0134 C.ar 1 <0> -0.0625 10 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1025 11 O1 4.8779 -2.6334 -0.0585 O.3 1 <0> -0.5001 12 H1 -0.9634 1.8758 0.0259 H 1 <0> 0.1249 13 H2 1.1258 3.1698 0.0083 H 1 <0> 0.1251 14 H3 3.2883 2.0493 -0.0195 H 1 <0> 0.1284 15 H4 4.5937 -0.0579 -0.0430 H 1 <0> 0.1338 16 H5 2.5366 -3.7928 -0.0426 H 1 <0> 0.1307 17 H6 0.3781 -2.6674 -0.0172 H 1 <0> 0.1331 18 H7 -0.9242 -0.5594 0.0082 H 1 <0> 0.1287 19 H8 5.2311 -2.8272 0.8206 H 1 <0> 0.3922 @BOND 1 1 10 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 16 1 16 8 9 ar 17 8 17 1 18 9 10 ar 19 10 18 1 20 11 19 1 @MOLECULE ZINC03860612 19 19 0 0 0 SMALL USER_CHARGES N-methyl-N-phenyl-formamide @ATOM 1 C1 -1.3476 5.9567 0.0446 C.3 1 <0> 0.0672 2 N1 -0.0691 5.2415 0.0290 N.am 1 <0> -0.5648 3 C2 1.0888 5.9312 0.0212 C.2 1 <0> 0.4906 4 O1 1.0723 7.1440 0.0271 O.2 1 <0> -0.5276 5 C3 -0.0501 3.8424 0.0223 C.ar 1 <0> 0.1623 6 C4 1.1610 3.1630 0.0075 C.ar 1 <0> -0.1706 7 C5 1.1763 1.7820 0.0004 C.ar 1 <0> -0.0805 8 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1482 9 C7 -1.2202 1.7494 0.0173 C.ar 1 <0> -0.0820 10 C8 -1.2423 3.1303 0.0298 C.ar 1 <0> -0.1625 11 H1 -1.6549 6.1292 1.0760 H 1 <0> 0.0661 12 H2 -1.2351 6.9132 -0.4658 H 1 <0> 0.0861 13 H3 -2.1040 5.3597 -0.4649 H 1 <0> 0.0795 14 H4 2.0313 5.4040 0.0097 H 1 <0> 0.1420 15 H5 2.0899 3.7140 0.0020 H 1 <0> 0.1284 16 H6 2.1178 1.2530 -0.0114 H 1 <0> 0.1297 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1258 18 H8 -2.1471 1.1950 0.0191 H 1 <0> 0.1285 19 H9 -2.1858 3.6558 0.0413 H 1 <0> 0.1299 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 am 6 2 5 1 7 3 4 2 8 3 14 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 15 1 13 7 8 ar 14 7 16 1 15 8 9 ar 16 8 17 1 17 9 10 ar 18 9 18 1 19 10 19 1 @MOLECULE ZINC03881973 63 66 0 0 0 SMALL USER_CHARGES dimethyl-oxo-N-tert-butyl-BLAHcarboxamide @ATOM 1 C1 1.0469 -2.0984 1.1035 C.3 1 <0> -0.1520 2 C2 0.8394 -0.5859 1.2044 C.3 1 <0> -0.0385 3 C3 -0.0692 -0.1384 0.0825 C.3 1 <0> -0.1065 4 C4 -0.1835 1.3851 0.0358 C.3 1 <0> -0.1232 5 C5 1.2186 1.9683 -0.1729 C.3 1 <0> -0.0631 6 H1 1.6598 1.5503 -1.0777 H 1 <0> 0.0832 7 C6 2.0809 1.6065 1.0359 C.3 1 <0> -0.0756 8 H2 3.0699 2.0425 0.8951 H 1 <0> 0.0760 9 C7 2.2223 0.0893 1.1681 C.3 1 <0> -0.0731 10 H3 2.8701 -0.3388 0.4032 H 1 <0> 0.0867 11 C8 2.7445 -0.1861 2.6092 C.3 1 <0> -0.1191 12 C9 1.4948 -0.0015 3.4976 C.3 1 <0> -0.1355 13 C10 0.2729 -0.2533 2.5910 C.3 1 <0> -0.1069 14 H4 -0.3481 0.6410 2.5386 H 1 <0> 0.0987 15 C11 -0.5325 -1.4142 3.1153 C.2 1 <0> 0.5261 16 O1 0.0030 -2.2683 3.7895 O.2 1 <0> -0.5310 17 N1 -1.8477 -1.5032 2.8349 N.am 1 <0> -0.7259 18 C12 -2.6306 -2.6317 3.3446 C.3 1 <0> 0.1687 19 C13 -2.5773 -2.6402 4.8736 C.3 1 <0> -0.1640 20 C14 -4.0836 -2.4930 2.8858 C.3 1 <0> -0.1568 21 C15 -2.0486 -3.9404 2.8066 C.3 1 <0> -0.1636 22 C16 1.4642 2.1793 2.3120 C.3 1 <0> -0.1485 23 C17 1.3476 3.7024 2.1943 C.3 1 <0> -0.1327 24 C18 0.4708 4.0412 0.9904 C.3 1 <0> 0.1496 25 H5 -0.5091 3.5816 1.1194 H 1 <0> 0.0766 26 C19 1.1226 3.4899 -0.2796 C.3 1 <0> -0.0475 27 C20 0.2913 3.8822 -1.4720 C.2 1 <0> -0.0807 28 C21 -0.2758 5.0911 -1.4872 C.2 1 <0> -0.1979 29 C22 -0.0570 5.9987 -0.3461 C.2 1 <0> 0.5496 30 O2 -0.1819 7.2003 -0.4859 O.2 1 <0> -0.5401 31 N2 0.3094 5.4867 0.8477 N.am 1 <0> -0.7246 32 C23 2.5276 4.0779 -0.4251 C.3 1 <0> -0.1436 33 H6 1.5944 -2.3298 0.1898 H 1 <0> 0.0552 34 H7 1.6161 -2.4454 1.9659 H 1 <0> 0.0697 35 H8 0.0781 -2.5975 1.0828 H 1 <0> 0.0530 36 H9 -1.0603 -0.5664 0.2335 H 1 <0> 0.0614 37 H10 0.3321 -0.4956 -0.8659 H 1 <0> 0.0692 38 H11 -0.8304 1.6796 -0.7905 H 1 <0> 0.0679 39 H12 -0.5974 1.7512 0.9754 H 1 <0> 0.0693 40 H13 3.5165 0.5339 2.8805 H 1 <0> 0.0688 41 H14 3.1259 -1.2038 2.6923 H 1 <0> 0.0682 42 H15 1.4640 1.0138 3.8930 H 1 <0> 0.0924 43 H16 1.5075 -0.7210 4.3163 H 1 <0> 0.0787 44 H17 -2.2760 -0.8200 2.2957 H 1 <0> 0.3965 45 H18 -2.9919 -1.7078 5.2569 H 1 <0> 0.0528 46 H19 -3.1597 -3.4799 5.2528 H 1 <0> 0.0620 47 H20 -1.5421 -2.7390 5.2005 H 1 <0> 0.0783 48 H21 -4.1216 -2.4869 1.7964 H 1 <0> 0.0614 49 H22 -4.6661 -3.3326 3.2650 H 1 <0> 0.0735 50 H23 -4.4982 -1.5606 3.2690 H 1 <0> 0.0615 51 H24 -1.0135 -4.0392 3.1335 H 1 <0> 0.0788 52 H25 -2.6311 -4.7801 3.1858 H 1 <0> 0.0617 53 H26 -2.0867 -3.9343 1.7173 H 1 <0> 0.0525 54 H27 0.4731 1.7504 2.4596 H 1 <0> 0.0881 55 H28 2.0966 1.9292 3.1639 H 1 <0> 0.0954 56 H29 0.8946 4.1048 3.1004 H 1 <0> 0.0715 57 H30 2.3389 4.1349 2.0589 H 1 <0> 0.0757 58 H31 0.1561 3.1997 -2.2980 H 1 <0> 0.1331 59 H32 -0.8856 5.3996 -2.3235 H 1 <0> 0.1444 60 H33 0.4396 6.0720 1.6102 H 1 <0> 0.4033 61 H34 3.1283 3.8024 0.4417 H 1 <0> 0.0721 62 H35 2.9935 3.6864 -1.3293 H 1 <0> 0.0620 63 H36 2.4619 5.1639 -0.4912 H 1 <0> 0.0569 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 26 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 22 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 40 1 24 11 41 1 25 12 13 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 am 32 17 18 1 33 17 44 1 34 18 19 1 35 18 20 1 36 18 21 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 48 1 41 20 49 1 42 20 50 1 43 21 51 1 44 21 52 1 45 21 53 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 24 1 50 23 56 1 51 23 57 1 52 24 25 1 53 24 31 1 54 24 26 1 55 26 27 1 56 26 32 1 57 27 28 2 58 27 58 1 59 28 29 1 60 28 59 1 61 29 30 2 62 29 31 am 63 31 60 1 64 32 61 1 65 32 62 1 66 32 63 1 @MOLECULE ZINC05276135 56 59 0 0 0 SMALL USER_CHARGES 17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.3898 0.8411 -2.0014 C.3 1 <0> -0.1952 2 C2 0.3916 1.9867 -1.8224 C.3 1 <0> 0.0792 3 H1 0.8950 2.8395 -1.3670 H 1 <0> 0.1101 4 C3 -0.7513 1.5293 -0.9201 C.3 1 <0> 0.1021 5 C4 -0.2167 1.1453 0.4822 C.3 1 <0> -0.1501 6 C5 -1.1555 1.8259 1.5148 C.3 1 <0> -0.1157 7 C6 -2.3696 2.2359 0.6680 C.3 1 <0> -0.0719 8 H2 -2.9503 1.3169 0.4521 H 1 <0> 0.0756 9 C7 -1.7080 2.7060 -0.6414 C.3 1 <0> -0.0252 10 C8 -2.7261 2.9675 -1.7253 C.3 1 <0> -0.0958 11 C9 -4.1008 3.2735 -1.0973 C.3 1 <0> -0.1093 12 C10 -3.8787 4.1248 0.1434 C.3 1 <0> -0.0735 13 H3 -3.1444 4.9030 -0.1064 H 1 <0> 0.0743 14 C11 -3.3028 3.2451 1.2589 C.3 1 <0> -0.0734 15 H4 -4.1310 2.6727 1.7177 H 1 <0> 0.0686 16 C12 -2.7416 4.1432 2.3515 C.3 1 <0> -0.1094 17 C13 -3.9323 4.8895 2.9770 C.3 1 <0> -0.0991 18 C14 -4.7173 5.6060 1.8940 C.2 1 <0> -0.0133 19 C15 -4.9948 6.8932 2.0911 C.2 1 <0> -0.2459 20 C16 -5.8158 7.6510 1.1471 C.2 1 <0> 0.3870 21 O1 -5.9051 8.8622 1.2200 O.2 1 <0> -0.4612 22 C17 -6.5447 6.8726 0.0735 C.3 1 <0> -0.1580 23 C18 -5.6114 5.7897 -0.4572 C.3 1 <0> -0.1075 24 C19 -5.1184 4.8617 0.6451 C.3 1 <0> -0.0251 25 C20 -6.2321 3.8725 0.9752 C.3 1 <0> -0.1421 26 C21 -0.8357 3.9467 -0.4230 C.3 1 <0> -0.1542 27 O2 -1.4578 0.4387 -1.5015 O.3 1 <0> -0.5464 28 O3 -0.1307 2.3668 -3.0970 O.3 1 <0> -0.5514 29 H5 0.8864 -0.0117 -2.4568 H 1 <0> 0.0582 30 H6 2.2060 1.1677 -2.6457 H 1 <0> 0.0679 31 H7 1.7882 0.5511 -1.0291 H 1 <0> 0.0679 32 H8 -0.2459 0.0635 0.6084 H 1 <0> 0.0710 33 H9 0.8021 1.5111 0.6062 H 1 <0> 0.0710 34 H10 -1.4535 1.1088 2.2830 H 1 <0> 0.0638 35 H11 -0.6757 2.6866 1.9712 H 1 <0> 0.0719 36 H12 -2.4096 3.8257 -2.3271 H 1 <0> 0.0628 37 H13 -2.8156 2.0994 -2.3815 H 1 <0> 0.0731 38 H14 -4.5927 2.3383 -0.8273 H 1 <0> 0.0641 39 H15 -4.7163 3.8150 -1.8163 H 1 <0> 0.0648 40 H16 -2.2531 3.5393 3.1154 H 1 <0> 0.0725 41 H17 -2.0403 4.8612 1.9364 H 1 <0> 0.0690 42 H18 -4.5770 4.1749 3.4861 H 1 <0> 0.0840 43 H19 -3.5590 5.6173 3.6963 H 1 <0> 0.0764 44 H20 -4.6272 7.3800 2.9870 H 1 <0> 0.1306 45 H21 -7.3667 6.4572 0.4630 H 1 <0> 0.0906 46 H22 -6.8256 7.5465 -0.7411 H 1 <0> 0.0935 47 H23 -6.1432 5.1942 -1.1996 H 1 <0> 0.0824 48 H24 -4.7499 6.2581 -0.9312 H 1 <0> 0.0699 49 H25 -7.0935 4.4130 1.3675 H 1 <0> 0.0575 50 H26 -6.5207 3.3355 0.0717 H 1 <0> 0.0668 51 H27 -5.8776 3.1624 1.7224 H 1 <0> 0.0625 52 H28 -0.3408 4.2120 -1.3572 H 1 <0> 0.0668 53 H29 -1.4608 4.7771 -0.0944 H 1 <0> 0.0641 54 H30 -0.0851 3.7337 0.3381 H 1 <0> 0.0559 55 H31 -0.9174 -0.3512 -1.6397 H 1 <0> 0.3726 56 H32 -0.5931 1.6553 -3.5607 H 1 <0> 0.3755 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 28 1 8 4 9 1 9 4 5 1 10 4 27 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 24 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 24 1 40 18 19 2 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 25 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC03881977 54 57 0 0 0 SMALL USER_CHARGES 17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.0862 6.1498 2.9692 C.3 1 <0> -0.1583 2 C2 0.2917 6.3917 1.6842 C.3 1 <0> -0.0785 3 H1 -0.7268 6.0256 1.8137 H 1 <0> 0.0880 4 C3 0.2591 7.8922 1.3800 C.3 1 <0> -0.1607 5 C4 1.6710 8.3487 1.0850 C.2 1 <0> 0.3620 6 O1 2.1512 9.2948 1.6619 O.2 1 <0> -0.4578 7 C5 2.4636 7.5863 0.0477 C.3 1 <0> -0.1606 8 C6 2.4145 6.0917 0.3881 C.3 1 <0> -0.0704 9 H2 2.9401 5.9139 1.3263 H 1 <0> 0.0796 10 C7 0.9581 5.6452 0.5248 C.3 1 <0> -0.0448 11 C8 0.9049 4.1433 0.8132 C.3 1 <0> -0.0689 12 H3 1.4529 3.9430 1.7339 H 1 <0> 0.0702 13 C9 -0.5414 3.7043 1.0163 C.3 1 <0> -0.1211 14 C10 -0.6420 2.1835 1.2233 C.3 1 <0> -0.1030 15 C11 -0.0186 1.5210 0.0104 C.3 1 <0> -0.0567 16 C12 1.4876 1.8981 -0.0020 C.3 1 <0> -0.0833 17 H4 1.9402 1.6921 0.9680 H 1 <0> 0.0746 18 C13 1.5724 3.3754 -0.3372 C.3 1 <0> -0.0736 19 H5 1.0481 3.5755 -1.2717 H 1 <0> 0.0860 20 C14 3.0350 3.8123 -0.4417 C.3 1 <0> -0.1131 21 C15 3.0919 5.3107 -0.7408 C.3 1 <0> -0.1160 22 C16 2.0385 0.9388 -1.0626 C.3 1 <0> -0.1132 23 C17 1.3042 -0.3918 -0.7424 C.3 1 <0> -0.1571 24 C18 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1098 25 H6 0.0203 -0.3872 1.0223 H 1 <0> 0.0559 26 O2 -1.1371 -0.5109 -0.6961 O.3 1 <0> -0.5601 27 C19 -0.6914 2.0363 -1.2635 C.3 1 <0> -0.1348 28 C20 0.2085 5.9426 -0.7754 C.3 1 <0> -0.1544 29 H7 2.1054 6.5140 2.8402 H 1 <0> 0.0553 30 H8 0.6123 6.6808 3.7948 H 1 <0> 0.0572 31 H9 1.1068 5.0822 3.1881 H 1 <0> 0.0650 32 H10 -0.1042 8.3848 2.1708 H 1 <0> 0.0789 33 H11 -0.3755 8.0775 0.5134 H 1 <0> 0.1000 34 H12 3.4114 7.9051 0.0518 H 1 <0> 0.0785 35 H13 2.0286 7.7510 -0.9381 H 1 <0> 0.1005 36 H14 -0.9484 4.2110 1.8913 H 1 <0> 0.0644 37 H15 -1.1253 3.9832 0.1391 H 1 <0> 0.0720 38 H16 -1.6881 1.8895 1.3098 H 1 <0> 0.0650 39 H17 -0.0992 1.8951 2.1234 H 1 <0> 0.0609 40 H18 3.5439 3.6095 0.5007 H 1 <0> 0.0614 41 H19 3.5230 3.2616 -1.2459 H 1 <0> 0.0645 42 H20 2.5772 5.5124 -1.6803 H 1 <0> 0.0681 43 H21 4.1328 5.6233 -0.8237 H 1 <0> 0.0634 44 H22 3.1165 0.8205 -0.9529 H 1 <0> 0.0653 45 H23 1.7875 1.2865 -2.0647 H 1 <0> 0.0700 46 H24 1.9272 -1.0188 -0.1047 H 1 <0> 0.0660 47 H25 1.0644 -0.9184 -1.6662 H 1 <0> 0.0719 48 H26 -1.1777 -1.4763 -0.7340 H 1 <0> 0.3746 49 H27 -1.7220 1.6831 -1.2983 H 1 <0> 0.0602 50 H28 -0.6806 3.1262 -1.2647 H 1 <0> 0.0612 51 H29 -0.1510 1.6666 -2.1348 H 1 <0> 0.0527 52 H30 -0.8306 5.6286 -0.6758 H 1 <0> 0.0610 53 H31 0.2467 7.0125 -0.9803 H 1 <0> 0.0574 54 H32 0.6753 5.3985 -1.5965 H 1 <0> 0.0648 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 32 1 10 4 33 1 11 5 6 2 12 5 7 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 21 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 18 1 23 11 13 1 24 13 14 1 25 13 36 1 26 13 37 1 27 14 15 1 28 14 38 1 29 14 39 1 30 15 24 1 31 15 16 1 32 15 27 1 33 16 17 1 34 16 18 1 35 16 22 1 36 18 19 1 37 18 20 1 38 20 21 1 39 20 40 1 40 20 41 1 41 21 42 1 42 21 43 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 1 50 24 26 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE ZINC01529247 33 32 0 0 0 SMALL USER_CHARGES decan-1-ol @ATOM 1 C1 6.1354 11.7439 0.0065 C.3 1 <0> -0.1544 2 C2 6.2768 10.2205 -0.0030 C.3 1 <0> -0.1261 3 C3 4.8877 9.5792 0.0068 C.3 1 <0> -0.1215 4 C4 5.0292 8.0558 -0.0027 C.3 1 <0> -0.1211 5 C5 3.6401 7.4145 0.0071 C.3 1 <0> -0.1210 6 C6 3.7816 5.8911 -0.0024 C.3 1 <0> -0.1205 7 C7 2.3925 5.2499 0.0074 C.3 1 <0> -0.1197 8 C8 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1178 9 C9 1.1449 3.0852 0.0077 C.3 1 <0> -0.1221 10 C10 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0735 11 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5770 12 H1 5.5817 12.0629 -0.8765 H 1 <0> 0.0534 13 H2 5.5986 12.0534 0.9034 H 1 <0> 0.0534 14 H3 7.1250 12.2008 -0.0004 H 1 <0> 0.0535 15 H4 6.8305 9.9015 0.8800 H 1 <0> 0.0602 16 H5 6.8135 9.9110 -0.8998 H 1 <0> 0.0602 17 H6 4.3340 9.8982 -0.8762 H 1 <0> 0.0607 18 H7 4.3510 9.8887 0.9037 H 1 <0> 0.0607 19 H8 5.5829 7.7368 0.8803 H 1 <0> 0.0606 20 H9 5.5659 7.7464 -0.8995 H 1 <0> 0.0606 21 H10 3.0864 7.7336 -0.8759 H 1 <0> 0.0610 22 H11 3.1034 7.7240 0.9039 H 1 <0> 0.0610 23 H12 4.3353 5.5721 0.8806 H 1 <0> 0.0611 24 H13 4.3183 5.5817 -0.8992 H 1 <0> 0.0611 25 H14 1.8388 5.5689 -0.8756 H 1 <0> 0.0626 26 H15 1.8558 5.5593 0.9042 H 1 <0> 0.0626 27 H16 3.0877 3.4074 0.8809 H 1 <0> 0.0634 28 H17 3.0707 3.4170 -0.8989 H 1 <0> 0.0634 29 H18 0.5912 3.4042 -0.8753 H 1 <0> 0.0690 30 H19 0.6082 3.3946 0.9045 H 1 <0> 0.0690 31 H20 1.8401 1.2428 0.8812 H 1 <0> 0.0449 32 H21 1.8231 1.2523 -0.8987 H 1 <0> 0.0448 33 H22 0.0021 -0.0041 0.0020 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 23 1 19 6 24 1 20 7 8 1 21 7 25 1 22 7 26 1 23 8 9 1 24 8 27 1 25 8 28 1 26 9 10 1 27 9 29 1 28 9 30 1 29 10 11 1 30 10 31 1 31 10 32 1 32 11 33 1 @MOLECULE ZINC12658525 14 13 0 0 0 SMALL USER_CHARGES (E)-3-ureidoprop-2-enoic acid @ATOM 1 C1 -2.3667 0.9462 0.0184 C.2 1 <0> -0.2421 2 C2 -1.2088 1.6358 0.0167 C.2 1 <0> 0.1158 3 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6708 4 C3 1.1468 1.6555 -0.0000 C.2 1 <0> 0.6995 5 O1 1.1303 2.8710 0.0067 O.2 1 <0> -0.5782 6 N2 2.3230 0.9976 -0.0148 N.am 1 <0> -0.8656 7 C4 -3.6012 1.6368 0.0280 C.2 1 <0> 0.4866 8 O2 -3.6177 2.8534 0.0347 O.co2 1 <0> -0.6466 9 H1 -2.3521 -0.1337 0.0125 H 1 <0> 0.1020 10 H2 -1.2235 2.7157 0.0226 H 1 <0> 0.1618 11 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.4000 12 H4 2.3361 0.0277 -0.0201 H 1 <0> 0.3971 13 H5 3.1563 1.4940 -0.0201 H 1 <0> 0.4151 14 O3 -4.7606 0.9462 0.0298 O.co2 1 <0> -0.7747 @BOND 1 1 2 2 2 1 7 1 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 am 7 3 11 1 8 4 5 2 9 4 6 am 10 6 12 1 11 6 13 1 12 7 8 2 13 7 14 1 @MOLECULE ZINC03860582 11 10 0 0 0 SMALL USER_CHARGES 3-sulfanylpropanoic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1441 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0297 3 S1 -4.0619 1.8154 0.0312 S.3 1 <0> -0.2852 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4677 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6412 6 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0769 7 H2 -1.4000 2.5704 -0.8673 H 1 <0> 0.0770 8 H3 -2.4168 0.3088 -0.8748 H 1 <0> 0.0826 9 H4 -2.4084 0.2992 0.9051 H 1 <0> 0.0826 10 H5 -4.9830 0.8352 0.0302 H 1 <0> 0.0796 11 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7662 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 4 5 2 10 4 11 1 @MOLECULE ZINC03813042 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1669 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5048 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.4597 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6127 5 C3 -1.1370 -2.0844 0.0017 C.2 1 <0> 0.2593 6 N2 -0.1026 -2.9019 -0.0067 N.2 1 <0> -0.3105 7 N3 -0.2439 -4.1575 -0.0130 N.2 1 <0> -0.1075 8 C4 -1.4599 -4.6659 -0.0111 C.2 1 <0> -0.5832 9 S1 -2.4308 -3.1653 0.0083 S.3 1 <0> 0.2359 10 S2 -1.9811 -6.3490 -0.0183 S.o2 1 <0> 2.7480 11 O2 -1.9574 -6.7873 1.3333 O.2 1 <0> -0.9356 12 O3 -3.1545 -6.4075 -0.8177 O.2 1 <0> -0.9350 13 N4 -0.8199 -7.2178 -0.8179 N.pl3 1 <0> -1.2313 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1076 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.1002 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1002 17 H4 -2.0023 -0.2203 0.0200 H 1 <0> 0.4348 18 H5 -0.6611 -8.1456 -0.5837 H 1 <0> 0.4284 19 H6 -0.2986 -6.7988 -1.5204 H 1 <0> 0.4232 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 17 1 9 5 9 1 10 5 6 2 11 6 7 1 12 7 8 2 13 8 9 1 14 8 10 1 15 10 11 2 16 10 12 2 17 10 13 1 18 13 18 1 19 13 19 1 @MOLECULE ZINC05773267 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1238 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1181 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1163 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0845 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1172 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1185 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0724 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.1231 9 C9 5.4865 -1.6989 1.3815 C.2 1 <0> 0.1096 10 N1 6.4946 -1.2222 2.0089 N.2 1 <0> -0.3370 11 O1 6.3745 -0.0034 2.7197 O.3 1 <0> -0.4174 12 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1215 13 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1220 14 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1205 15 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1225 16 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1224 17 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0790 18 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0739 19 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.0856 20 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0874 21 H10 5.5781 -2.6285 0.8394 H 1 <0> 0.1810 22 H11 7.1881 0.2762 3.1613 H 1 <0> 0.4029 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 19 1 18 8 20 1 19 9 10 2 20 9 21 1 21 10 11 1 22 11 22 1 @MOLECULE ZINC04689151 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0052 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5024 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6774 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6912 5 O3 1.3223 1.9974 0.0002 O.3 1 <0> -0.2087 6 N1 1.4180 3.4572 0.0071 N.3 1 <0> -0.6996 7 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0537 8 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0439 9 H3 0.9241 3.8483 0.7953 H 1 <0> 0.3276 10 H4 2.3816 3.7565 -0.0005 H 1 <0> 0.3544 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 5 6 1 8 6 9 1 9 6 10 1 @MOLECULE ZINC12405202 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0255 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3381 3 C2 0.6518 -0.5703 -1.1379 C.3 1 <0> 0.1055 4 C3 -0.3723 -0.7855 -2.2540 C.3 1 <0> 0.1008 5 H1 0.1233 -1.2174 -3.1235 H 1 <0> 0.0685 6 C4 -1.4665 -1.7369 -1.7658 C.3 1 <0> 0.0904 7 H2 -1.9621 -1.3050 -0.8963 H 1 <0> 0.0887 8 C5 -0.8410 -3.0794 -1.3818 C.3 1 <0> 0.0417 9 C6 0.1831 -2.8641 -0.2656 C.3 1 <0> 0.0480 10 H3 0.6287 -3.8205 0.0080 H 1 <0> 0.0617 11 C7 1.2773 -1.9127 -0.7538 C.3 1 <0> 0.1179 12 H4 1.7729 -2.3446 -1.6233 H 1 <0> 0.0842 13 O2 2.2338 -1.7117 0.2887 O.3 1 <0> -0.5396 14 O3 -0.4666 -2.2979 0.8743 O.3 1 <0> -0.5191 15 O4 -1.8629 -3.9680 -0.9257 O.3 1 <0> -0.5602 16 O5 -2.4229 -1.9379 -2.8083 O.3 1 <0> -0.5673 17 O6 -0.9565 0.4683 -2.6127 O.3 1 <0> -0.5499 18 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0353 19 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0563 20 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.0812 21 H8 1.4313 0.1075 -1.4857 H 1 <0> 0.0810 22 H9 -0.3454 -3.5112 -2.2512 H 1 <0> 0.0707 23 H10 2.6711 -2.5225 0.5829 H 1 <0> 0.3806 24 H11 -1.1735 -2.8485 1.2379 H 1 <0> 0.3724 25 H12 -1.5378 -4.8405 -0.6647 H 1 <0> 0.3848 26 H13 -3.1472 -2.5320 -2.5683 H 1 <0> 0.3907 27 H14 -1.6168 0.4076 -3.3166 H 1 <0> 0.3886 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 11 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 6 1 11 4 17 1 12 6 7 1 13 6 8 1 14 6 16 1 15 8 9 1 16 8 15 1 17 8 22 1 18 9 10 1 19 9 11 1 20 9 14 1 21 11 12 1 22 11 13 1 23 13 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 @MOLECULE ZINC03860524 7 6 0 0 0 SMALL USER_CHARGES 2-iodoacetic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1140 2 C2 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4600 3 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6075 4 I1 -2.9536 0.5126 0.0188 I 1 <0> -0.1671 5 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0930 6 H2 -1.4000 2.5704 -0.8673 H 1 <0> 0.0932 7 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7575 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 2 6 2 7 1 @MOLECULE ZINC06661419 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0212 1.3538 0.4682 C.ar 1 <0> -0.1387 2 C2 1.1598 2.0844 0.1729 C.ar 1 <0> -0.0846 3 C3 2.3276 1.4417 -0.1902 C.ar 1 <0> -0.1579 4 C4 2.3663 0.0581 -0.2606 C.ar 1 <0> 0.1360 5 C5 1.2167 -0.6850 0.0379 C.ar 1 <0> -0.1389 6 C6 0.0424 -0.0233 0.4031 C.ar 1 <0> -0.0680 7 C7 1.2462 -2.1577 -0.0341 C.2 1 <0> 0.1582 8 N1 0.1405 -2.8231 -0.1308 N.2 1 <0> -0.3306 9 O1 -1.0830 -2.1382 -0.3286 O.3 1 <0> -0.4058 10 O2 3.5133 -0.5745 -0.6177 O.3 1 <0> -0.4948 11 H1 -0.8861 1.8646 0.7551 H 1 <0> 0.1290 12 H2 1.1346 3.1628 0.2262 H 1 <0> 0.1297 13 H3 3.2114 2.0183 -0.4198 H 1 <0> 0.1330 14 H4 -0.8477 -0.5894 0.6346 H 1 <0> 0.1517 15 H5 2.1906 -2.6809 -0.0062 H 1 <0> 0.1885 16 H6 -1.8537 -2.7192 -0.3886 H 1 <0> 0.3983 17 H7 4.1259 -0.7219 0.1159 H 1 <0> 0.3949 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 15 1 15 8 9 1 16 9 16 1 17 10 17 1 @MOLECULE ZINC06363704 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1796 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2198 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1741 4 C4 -1.3789 -0.5136 0.0125 C.1 1 <0> 0.2189 5 N1 -2.4446 -0.9068 0.0205 N.1 1 <0> -0.3993 6 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3497 7 C5 2.0260 -0.0242 -1.2820 C.3 1 <0> 0.2242 8 H1 2.0714 1.0534 -1.1248 H 1 <0> 0.0701 9 C6 2.5621 -0.3599 -2.6761 C.3 1 <0> 0.0648 10 H2 1.9839 0.1773 -3.4278 H 1 <0> 0.0706 11 C7 4.0324 0.0608 -2.7641 C.3 1 <0> 0.0789 12 H3 4.1106 1.1409 -2.6400 H 1 <0> 0.0793 13 C8 4.8203 -0.6410 -1.6538 C.3 1 <0> 0.0905 14 H4 5.8569 -0.3048 -1.6744 H 1 <0> 0.0732 15 C9 4.1969 -0.2945 -0.2991 C.3 1 <0> 0.1085 16 H5 4.2709 0.7796 -0.1290 H 1 <0> 0.0811 17 O2 2.8219 -0.6837 -0.2952 O.3 1 <0> -0.3603 18 C10 4.9414 -1.0393 0.8107 C.3 1 <0> 0.0891 19 O3 4.4366 -0.6274 2.0825 O.3 1 <0> -0.5696 20 O4 4.7727 -2.0550 -1.8550 O.3 1 <0> -0.5287 21 O5 4.5612 -0.3134 -4.0378 O.3 1 <0> -0.5476 22 O6 2.4522 -1.7663 -2.9041 O.3 1 <0> -0.5224 23 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0806 24 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0749 25 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0847 26 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0689 27 H10 0.7568 -1.6008 1.2356 H 1 <0> 0.0732 28 H11 1.7647 -0.1336 1.2338 H 1 <0> 0.1091 29 H12 4.7928 -2.1125 0.6910 H 1 <0> 0.0699 30 H13 6.0056 -0.8110 0.7509 H 1 <0> 0.0630 31 H14 4.8640 -1.0602 2.8343 H 1 <0> 0.3847 32 H15 5.1479 -2.3452 -2.6976 H 1 <0> 0.3850 33 H16 4.1040 0.0909 -4.7878 H 1 <0> 0.3868 34 H17 1.5467 -2.1025 -2.8586 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 3 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 1 20 11 13 1 21 11 21 1 22 13 14 1 23 13 15 1 24 13 20 1 25 15 16 1 26 15 17 1 27 15 18 1 28 18 19 1 29 18 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 @MOLECULE ZINC06363705 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1792 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2190 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1746 4 C4 -1.3789 -0.5136 0.0125 C.1 1 <0> 0.2188 5 N1 -2.4446 -0.9068 0.0205 N.1 1 <0> -0.3989 6 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3506 7 C5 2.0260 -0.0242 -1.2820 C.3 1 <0> 0.2278 8 H1 2.0714 1.0534 -1.1248 H 1 <0> 0.0745 9 C6 2.5621 -0.3599 -2.6761 C.3 1 <0> 0.0606 10 H2 2.4793 -1.4328 -2.8496 H 1 <0> 0.0902 11 C7 4.0324 0.0608 -2.7641 C.3 1 <0> 0.0858 12 H3 4.1106 1.1409 -2.6400 H 1 <0> 0.0756 13 C8 4.8203 -0.6410 -1.6538 C.3 1 <0> 0.0871 14 H4 5.8569 -0.3048 -1.6744 H 1 <0> 0.0853 15 C9 4.1969 -0.2945 -0.2991 C.3 1 <0> 0.1060 16 H5 4.2709 0.7796 -0.1290 H 1 <0> 0.0867 17 O2 2.8219 -0.6837 -0.2952 O.3 1 <0> -0.3662 18 C10 4.9414 -1.0393 0.8107 C.3 1 <0> 0.0886 19 O3 4.4366 -0.6274 2.0825 O.3 1 <0> -0.5686 20 O4 4.7727 -2.0550 -1.8550 O.3 1 <0> -0.5458 21 O5 4.5612 -0.3134 -4.0378 O.3 1 <0> -0.5554 22 O6 1.8031 0.3432 -3.6617 O.3 1 <0> -0.5594 23 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0807 24 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0759 25 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0844 26 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0698 27 H10 0.7568 -1.6008 1.2356 H 1 <0> 0.0729 28 H11 1.7647 -0.1336 1.2338 H 1 <0> 0.1089 29 H12 4.7928 -2.1125 0.6910 H 1 <0> 0.0697 30 H13 6.0056 -0.8110 0.7509 H 1 <0> 0.0650 31 H14 4.8640 -1.0602 2.8343 H 1 <0> 0.3856 32 H15 5.1479 -2.3452 -2.6976 H 1 <0> 0.3894 33 H16 4.1040 0.0909 -4.7878 H 1 <0> 0.3958 34 H17 0.8604 0.1279 -3.6596 H 1 <0> 0.3942 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 3 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 1 20 11 13 1 21 11 21 1 22 13 14 1 23 13 15 1 24 13 20 1 25 15 16 1 26 15 17 1 27 15 18 1 28 18 19 1 29 18 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 @MOLECULE ZINC06036093 26 26 0 0 0 SMALL USER_CHARGES 3-hydroxy-N-(2-oxotetrahydrofuran-3-yl)-butanamide @ATOM 1 C1 4.7906 2.7954 5.8252 C.3 1 <0> -0.1868 2 C2 4.6918 2.6444 4.3058 C.3 1 <0> 0.1165 3 H1 4.5388 3.6238 3.8526 H 1 <0> 0.1062 4 C3 3.5131 1.7324 3.9595 C.3 1 <0> -0.1736 5 C4 3.3399 1.6817 2.4634 C.2 1 <0> 0.5113 6 O1 4.0857 2.3128 1.7448 O.2 1 <0> -0.5013 7 N1 2.3561 0.9350 1.9239 N.am 1 <0> -0.7203 8 C5 2.1878 0.8856 0.4694 C.3 1 <0> 0.0850 9 H2 3.1500 0.9876 -0.0323 H 1 <0> 0.1331 10 C6 1.4854 -0.4257 0.0442 C.3 1 <0> -0.1656 11 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0520 12 O2 -0.0176 1.4495 0.0100 O.3 1 <0> -0.3472 13 C8 1.2224 1.9574 0.0009 C.2 1 <0> 0.4709 14 O3 1.5215 3.0813 -0.3265 O.2 1 <0> -0.4286 15 O4 5.9010 2.0711 3.8045 O.3 1 <0> -0.5475 16 H3 4.9436 1.8160 6.2784 H 1 <0> 0.0599 17 H4 5.6303 3.4451 6.0719 H 1 <0> 0.0701 18 H5 3.8683 3.2327 6.2076 H 1 <0> 0.0679 19 H6 2.6045 2.1234 4.4175 H 1 <0> 0.1054 20 H7 3.7073 0.7285 4.3371 H 1 <0> 0.1003 21 H8 1.7596 0.4302 2.4986 H 1 <0> 0.4060 22 H9 1.6450 -1.2091 0.7850 H 1 <0> 0.1085 23 H10 1.8256 -0.7463 -0.9405 H 1 <0> 0.1078 24 H11 -0.5205 -0.3893 0.8776 H 1 <0> 0.0994 25 H12 -0.4668 -0.3787 -0.9079 H 1 <0> 0.1020 26 H13 6.1010 1.1967 4.1658 H 1 <0> 0.3686 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 19 1 10 4 20 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 21 1 15 8 9 1 16 8 13 1 17 8 10 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 1 22 11 24 1 23 11 25 1 24 12 13 1 25 13 14 2 26 15 26 1 @MOLECULE ZINC03860479 15 15 0 0 0 SMALL USER_CHARGES (3S)-3-aminotetrahydrothiophen-2-one @ATOM 1 C1 1.4872 2.1612 -0.0005 C.3 1 <0> -0.1527 2 C2 -0.0228 1.8273 0.0121 C.3 1 <0> -0.1096 3 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.0977 4 C3 1.6266 -0.3079 -0.5146 C.2 1 <0> 0.3301 5 O1 2.1671 -1.3854 -0.6523 O.2 1 <0> -0.3438 6 C4 2.2268 1.0587 -0.7571 C.3 1 <0> -0.0175 7 H1 3.1783 1.0252 -0.4513 H 1 <0> 0.1532 8 H2 1.6468 3.1177 -0.4983 H 1 <0> 0.1272 9 H3 1.8589 2.2163 1.0227 H 1 <0> 0.1361 10 H4 -0.5159 2.2159 -0.8789 H 1 <0> 0.1235 11 H5 -0.4988 2.2062 0.9165 H 1 <0> 0.1462 12 H6 2.7162 0.6805 -2.7207 H 1 <0> 0.4479 13 H7 1.2234 1.3869 -2.5245 H 1 <0> 0.4404 14 N1 2.1875 1.3751 -2.1957 N.4 1 <0> -0.6342 15 H8 2.6051 2.3004 -2.3493 H 1 <0> 0.4509 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 14 1 13 12 14 1 14 13 14 1 15 14 15 1 @MOLECULE ZINC03860478 15 15 0 0 0 SMALL USER_CHARGES (3R)-3-aminotetrahydrothiophen-2-one @ATOM 1 C1 -0.6958 3.0517 -1.1284 C.3 1 <0> -0.1529 2 C2 -1.7579 3.6238 -0.1608 C.3 1 <0> -0.1102 3 S1 -3.0862 2.3686 -0.2836 S.3 1 <0> -0.0982 4 C3 -2.2225 1.0442 -0.9896 C.2 1 <0> 0.3271 5 O1 -2.6669 -0.0381 -1.3108 O.2 1 <0> -0.3427 6 C4 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0152 7 H1 -0.4218 1.1636 -1.9732 H 1 <0> 0.1548 8 H2 0.2988 3.3557 -0.8020 H 1 <0> 0.1277 9 H3 -0.8788 3.4252 -2.1359 H 1 <0> 0.1364 10 H4 -2.1095 4.5985 -0.4991 H 1 <0> 0.1465 11 H5 -1.3689 3.6821 0.8557 H 1 <0> 0.1237 12 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.4483 13 H7 0.9253 1.3792 0.0006 H 1 <0> 0.4486 14 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6355 15 H8 -0.4761 1.3157 0.8986 H 1 <0> 0.4415 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 14 1 13 12 14 1 14 13 14 1 15 14 15 1 @MOLECULE ZINC02580736 42 41 0 0 0 SMALL USER_CHARGES [3-carboxy-2-(4-carboxy-3-methyl-butanoyl)oxy-propyl]-trimethyl-ammonium @ATOM 1 C1 -2.0638 4.4877 3.4667 C.3 1 <0> -0.1563 2 C2 -2.7753 4.2618 2.1311 C.3 1 <0> -0.0563 3 H1 -2.5887 5.1097 1.4721 H 1 <0> 0.0760 4 C3 -4.2799 4.1242 2.3716 C.3 1 <0> -0.1551 5 C4 -4.8256 5.4263 2.8987 C.2 1 <0> 0.4609 6 O1 -4.0867 6.3678 3.0649 O.co2 1 <0> -0.6331 7 C5 -2.2438 2.9832 1.4801 C.3 1 <0> -0.1168 8 C6 -0.7890 3.1645 1.1312 C.2 1 <0> 0.4556 9 O2 -0.2341 4.2090 1.3780 O.2 1 <0> -0.4900 10 O3 -0.1096 2.1654 0.5464 O.3 1 <0> -0.3370 11 C7 1.2571 2.4450 0.1435 C.3 1 <0> 0.0988 12 H2 1.6803 1.5651 -0.3409 H 1 <0> 0.1341 13 C8 2.0903 2.7983 1.3772 C.3 1 <0> -0.1981 14 C9 2.1729 1.6002 2.2875 C.2 1 <0> 0.4635 15 O4 1.7093 0.5412 1.9360 O.co2 1 <0> -0.6318 16 C10 1.2700 3.6215 -0.8346 C.3 1 <0> -0.0525 17 N1 0.5974 3.2298 -2.0804 N.4 1 <0> -0.2659 18 C11 -0.8211 2.9620 -1.8079 C.3 1 <0> -0.0674 19 C12 0.7106 4.3178 -3.0610 C.3 1 <0> -0.0428 20 C13 1.2299 2.0180 -2.6184 C.3 1 <0> -0.0539 21 H3 -0.9919 4.5858 3.2953 H 1 <0> 0.0572 22 H4 -2.4425 5.3986 3.9305 H 1 <0> 0.0845 23 H5 -2.2504 3.6398 4.1257 H 1 <0> 0.0383 24 H6 -4.7765 3.8752 1.4338 H 1 <0> 0.0619 25 H7 -4.4607 3.3333 3.0996 H 1 <0> 0.0676 26 H8 -2.8115 2.7741 0.5734 H 1 <0> 0.0972 27 H9 -2.3497 2.1504 2.1753 H 1 <0> 0.1095 28 H10 3.0940 3.0887 1.0667 H 1 <0> 0.0836 29 H11 1.6204 3.6263 1.9080 H 1 <0> 0.1065 30 H12 0.7476 4.4689 -0.3906 H 1 <0> 0.1515 31 H13 2.3005 3.9028 -1.0510 H 1 <0> 0.1387 32 H14 -1.2551 3.8089 -1.2765 H 1 <0> 0.1149 33 H15 -1.3503 2.8138 -2.7492 H 1 <0> 0.1189 34 H16 -0.9103 2.0646 -1.1957 H 1 <0> 0.1465 35 H17 1.7631 4.5165 -3.2632 H 1 <0> 0.1173 36 H18 0.2116 4.0272 -3.9854 H 1 <0> 0.1180 37 H19 0.2413 5.2170 -2.6618 H 1 <0> 0.1193 38 H20 1.1459 1.2107 -1.8908 H 1 <0> 0.1302 39 H21 0.7309 1.7274 -3.5428 H 1 <0> 0.1192 40 H22 2.2824 2.2167 -2.8206 H 1 <0> 0.1189 41 O5 -6.1323 5.5402 3.1835 O.co2 1 <0> -0.7767 42 O6 2.7616 1.7094 3.4889 O.co2 1 <0> -0.7548 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 2 12 5 41 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 2 17 8 10 1 18 10 11 1 19 11 12 1 20 11 13 1 21 11 16 1 22 13 14 1 23 13 28 1 24 13 29 1 25 14 15 2 26 14 42 1 27 16 17 1 28 16 30 1 29 16 31 1 30 17 18 1 31 17 19 1 32 17 20 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 @MOLECULE ZINC06036098 17 16 0 0 0 SMALL USER_CHARGES 4-hydroxy-3-methyl-butanoic acid @ATOM 1 C1 3.3514 3.1241 -1.3206 C.3 1 <0> -0.1409 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0736 3 H1 3.2259 3.0883 0.8297 H 1 <0> 0.0758 4 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.1537 5 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4618 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6341 7 C5 2.7583 5.0709 0.1287 C.3 1 <0> 0.0787 8 O2 4.1220 5.4845 0.2350 O.3 1 <0> -0.5725 9 H2 4.3924 3.4473 -1.3288 H 1 <0> 0.0451 10 H3 3.3071 2.0391 -1.4156 H 1 <0> 0.0811 11 H4 2.8216 3.5838 -2.1549 H 1 <0> 0.0351 12 H5 0.7272 3.4820 -0.8762 H 1 <0> 0.0640 13 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0630 14 H7 2.3064 5.5313 -0.7499 H 1 <0> 0.0400 15 H8 2.2142 5.3800 1.0212 H 1 <0> 0.0396 16 H9 4.2373 6.4406 0.3227 H 1 <0> 0.3683 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7777 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 17 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 @MOLECULE ZINC03860431 20 20 0 0 0 SMALL USER_CHARGES (2,4-dinitrophenyl)hydrazine @ATOM 1 C1 -1.4149 3.4533 0.0567 C.ar 1 <0> 0.0342 2 C2 -2.6897 3.9848 0.0399 C.ar 1 <0> -0.1812 3 C3 -3.7922 3.1404 0.0174 C.ar 1 <0> 0.3215 4 C4 -3.6084 1.7633 0.0056 C.ar 1 <0> -0.1293 5 C5 -2.3312 1.2387 0.0164 C.ar 1 <0> 0.0631 6 C6 -1.2355 2.0824 0.0393 C.ar 1 <0> -0.1057 7 N1 0.1322 1.5164 0.0513 N.pl3 1 <0> 0.0369 8 O1 0.2917 0.3090 0.0410 O.2 1 <0> -0.1556 9 O2 1.0981 2.2582 0.0664 O.3 1 <0> -0.1524 10 N2 -4.7805 0.8596 -0.0189 N.pl3 1 <0> 0.0503 11 O3 -4.6205 -0.3422 -0.1354 O.2 1 <0> -0.1237 12 O4 -5.9049 1.3178 0.0775 O.3 1 <0> -0.1990 13 N3 -5.0827 3.6745 0.0061 N.pl3 1 <0> -0.5387 14 N4 -5.2623 5.0247 -0.0974 N.3 1 <0> -0.6067 15 H1 -0.5572 4.1092 0.0791 H 1 <0> 0.1723 16 H2 -2.8290 5.0557 0.0491 H 1 <0> 0.1735 17 H3 -2.1877 0.1683 0.0073 H 1 <0> 0.1828 18 H4 -5.8515 3.0866 0.0716 H 1 <0> 0.4294 19 H5 -4.8073 5.3879 -0.9215 H 1 <0> 0.3506 20 H6 -6.2434 5.2604 -0.0924 H 1 <0> 0.3779 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 13 18 1 19 14 19 1 20 14 20 1 @MOLECULE ZINC08294944 17 17 0 0 0 SMALL USER_CHARGES 3-(1H-imidazol-4-yl)propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0690 2 C2 1.2963 -0.3761 -0.0123 C.2 1 <0> 0.0218 3 N1 2.0475 0.7351 -0.0135 N.2 1 <0> -0.4869 4 C3 1.2679 1.7816 -0.0005 C.2 1 <0> 0.1724 5 N2 -0.0165 1.3646 0.0095 N.pl3 1 <0> -0.5795 6 H1 -0.8294 1.9469 0.0204 H 1 <0> 0.4198 7 C4 1.8104 -1.7926 -0.0249 C.3 1 <0> -0.0197 8 C5 2.7508 -1.9833 -1.2166 C.3 1 <0> -0.1455 9 C6 3.2650 -3.3999 -1.2291 C.2 1 <0> 0.4592 10 O1 2.9151 -4.1771 -0.3727 O.co2 1 <0> -0.6445 11 H2 -0.8562 -0.6596 0.0072 H 1 <0> 0.1740 12 H3 1.5957 2.8106 0.0019 H 1 <0> 0.2030 13 H4 2.3515 -1.9910 0.9003 H 1 <0> 0.0733 14 H5 0.9712 -2.4830 -0.1101 H 1 <0> 0.0720 15 H6 2.2098 -1.7850 -2.1418 H 1 <0> 0.0583 16 H7 3.5900 -1.2930 -1.1313 H 1 <0> 0.0701 17 O2 4.1116 -3.7981 -2.1916 O.co2 1 <0> -0.7789 @BOND 1 1 5 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 12 1 9 5 6 1 10 7 8 1 11 7 13 1 12 7 14 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 10 2 17 9 17 1 @MOLECULE ZINC01529575 34 33 0 0 0 SMALL USER_CHARGES (3-carboxy-2-propanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 -5.9123 0.3506 2.3979 C.3 1 <0> -0.1432 2 C2 -4.7315 -0.4611 1.8616 C.3 1 <0> -0.1141 3 C3 -3.5873 0.4666 1.5435 C.2 1 <0> 0.4667 4 O1 -3.7043 1.6551 1.7269 O.2 1 <0> -0.4721 5 O2 -2.4382 -0.0274 1.0564 O.3 1 <0> -0.3596 6 C4 -1.3402 0.9067 0.8827 C.3 1 <0> 0.0762 7 H1 -1.7043 1.9249 1.0198 H 1 <0> 0.1157 8 C5 -0.2509 0.6112 1.9156 C.3 1 <0> -0.1719 9 C6 -0.7778 0.8995 3.2978 C.2 1 <0> 0.4570 10 O3 -1.9281 1.2374 3.4475 O.co2 1 <0> -0.6234 11 C7 -0.7615 0.7573 -0.5258 C.3 1 <0> -0.0115 12 N1 -1.7541 1.2028 -1.5128 N.4 1 <0> -0.2701 13 C8 -2.1895 2.5676 -1.1877 C.3 1 <0> -0.0613 14 C9 -1.1532 1.1867 -2.8532 C.3 1 <0> -0.0430 15 C10 -2.9123 0.2995 -1.4846 C.3 1 <0> -0.0482 16 H2 -5.6097 0.8778 3.3026 H 1 <0> 0.0720 17 H3 -6.2285 1.0728 1.6451 H 1 <0> 0.0594 18 H4 -6.7399 -0.3204 2.6279 H 1 <0> 0.0692 19 H5 -5.0341 -0.9883 0.9568 H 1 <0> 0.0955 20 H6 -4.4153 -1.1833 2.6143 H 1 <0> 0.1084 21 H7 0.0385 -0.4376 1.8485 H 1 <0> 0.0856 22 H8 0.6168 1.2408 1.7189 H 1 <0> 0.0898 23 H9 -0.5126 -0.2883 -0.7073 H 1 <0> 0.1377 24 H10 0.1383 1.3659 -0.6153 H 1 <0> 0.1432 25 H11 -1.3302 3.2378 -1.2087 H 1 <0> 0.1232 26 H12 -2.9261 2.8981 -1.9201 H 1 <0> 0.1213 27 H13 -2.6354 2.5795 -0.1932 H 1 <0> 0.1321 28 H14 -0.8301 0.1740 -3.0944 H 1 <0> 0.1201 29 H15 -1.8897 1.5172 -3.5856 H 1 <0> 0.1192 30 H16 -0.2938 1.8569 -2.8741 H 1 <0> 0.1200 31 H17 -3.4703 0.4530 -0.5609 H 1 <0> 0.1181 32 H18 -3.5573 0.5090 -2.3379 H 1 <0> 0.1160 33 H19 -2.5685 -0.7337 -1.5339 H 1 <0> 0.1250 34 O4 0.0309 0.7808 4.3625 O.co2 1 <0> -0.7527 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 10 2 18 9 34 1 19 11 12 1 20 11 23 1 21 11 24 1 22 12 13 1 23 12 14 1 24 12 15 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @MOLECULE ZINC03860287 13 12 0 0 0 SMALL USER_CHARGES (Z)-2-methylbut-2-enedioic acid @ATOM 1 C1 1.2940 2.0892 0.0065 C.3 1 <0> -0.0935 2 C2 -0.0813 1.4732 -0.0037 C.2 1 <0> -0.1360 3 C3 -1.1696 2.2598 0.0235 C.2 1 <0> -0.1966 4 C4 -2.5120 1.6583 0.1409 C.2 1 <0> 0.4760 5 O1 -2.6282 0.4623 0.3168 O.co2 1 <0> -0.5916 6 C5 -0.2324 0.0060 -0.0496 C.2 1 <0> 0.5295 7 O2 -0.0290 -0.6569 0.9474 O.co2 1 <0> -0.6579 8 H1 1.6185 2.2706 -1.0181 H 1 <0> 0.0546 9 H2 1.2654 3.0330 0.5511 H 1 <0> 0.0481 10 H3 1.9929 1.4095 0.4940 H 1 <0> 0.0556 11 H4 -1.0623 3.3325 -0.0406 H 1 <0> 0.0873 12 O3 -3.6088 2.4360 0.0528 O.co2 1 <0> -0.8064 13 O4 -0.5959 -0.5982 -1.1979 O.co2 1 <0> -0.7689 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 12 1 11 6 7 2 12 6 13 1 @MOLECULE ZINC40175405 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1403 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0975 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1265 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0933 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0922 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0727 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1764 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0908 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5898 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4202 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.0163 12 S1 0.2728 -3.7400 -1.7298 S.3 1 <0> -0.2902 13 C10 -0.8483 -5.1550 -1.5527 C.3 1 <0> -0.1017 14 C11 -1.2638 -5.6530 -2.9385 C.3 1 <0> -0.0259 15 H2 -0.3780 -5.9587 -3.4953 H 1 <0> 0.1404 16 C12 -2.1952 -6.8285 -2.7914 C.2 1 <0> 0.4919 17 O1 -3.3988 -6.6475 -2.7200 O.co2 1 <0> -0.6619 18 O2 -1.7452 -7.9607 -2.7438 O.co2 1 <0> -0.6303 19 N2 -1.9485 -4.5733 -3.6619 N.4 1 <0> -0.6134 20 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1242 21 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1273 22 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1219 23 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1204 24 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1752 25 H8 1.1426 -4.1161 0.4835 H 1 <0> 0.0959 26 H9 -0.2512 -3.0092 0.5036 H 1 <0> 0.0932 27 H10 -0.3403 -5.9562 -1.0160 H 1 <0> 0.1212 28 H11 -1.7341 -4.8493 -0.9959 H 1 <0> 0.1022 29 H12 -2.7684 -4.2903 -3.1464 H 1 <0> 0.4335 30 H13 -1.3249 -3.7862 -3.7604 H 1 <0> 0.4193 31 H14 -2.2225 -4.9017 -4.5757 H 1 <0> 0.4315 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 24 1 17 9 10 1 18 11 12 1 19 11 25 1 20 11 26 1 21 12 13 1 22 13 14 1 23 13 27 1 24 13 28 1 25 14 15 1 26 14 16 1 27 14 19 1 28 16 17 2 29 16 18 1 30 19 29 1 31 19 30 1 32 19 31 1 @MOLECULE ZINC00968102 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1089 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2058 3 C3 0.0054 -0.6553 -1.1546 C.2 1 <0> -0.0749 4 C4 0.0158 -2.1518 -1.2544 C.3 1 <0> -0.0982 5 C5 0.5541 -2.7863 0.0271 C.3 1 <0> -0.0466 6 H1 1.6112 -2.5449 0.1374 H 1 <0> 0.0826 7 C6 -0.2275 -2.2316 1.2267 C.3 1 <0> -0.1591 8 C7 0.0241 -0.7374 1.2720 C.2 1 <0> 0.3906 9 O1 0.2324 -0.1667 2.3223 O.2 1 <0> -0.4515 10 C8 0.3829 -4.2820 -0.0405 C.2 1 <0> -0.1251 11 C9 1.4307 -5.0651 0.0303 C.2 1 <0> -0.1859 12 C10 -0.9937 -4.8770 -0.1895 C.3 1 <0> -0.1228 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0699 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0676 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0688 16 H5 0.0001 -0.0795 -2.0684 H 1 <0> 0.1229 17 H6 -1.0004 -2.5054 -1.4288 H 1 <0> 0.0921 18 H7 0.6457 -2.4497 -2.0926 H 1 <0> 0.0864 19 H8 -1.2918 -2.4289 1.0992 H 1 <0> 0.1043 20 H9 0.1287 -2.6941 2.1473 H 1 <0> 0.0949 21 H10 2.4172 -4.6388 0.1372 H 1 <0> 0.0983 22 H11 1.3080 -6.1370 -0.0181 H 1 <0> 0.1013 23 H12 -1.2301 -4.9851 -1.2481 H 1 <0> 0.0693 24 H13 -1.0207 -5.8552 0.2906 H 1 <0> 0.0656 25 H14 -1.7259 -4.2209 0.2811 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 10 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 2 19 10 11 2 20 10 12 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE ZINC06920437 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7448 -0.2615 1.3146 C.3 1 <0> -0.1624 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0818 3 H1 0.5313 -0.4917 -0.8166 H 1 <0> 0.0713 4 C3 -0.0647 1.5020 -0.2593 C.3 1 <0> -0.1148 5 C4 1.3501 2.0474 -0.4633 C.3 1 <0> -0.1222 6 C5 1.2833 3.5535 -0.7246 C.3 1 <0> -0.1151 7 C6 2.6982 4.0989 -0.9286 C.3 1 <0> -0.0982 8 C7 3.2998 3.4940 -2.1987 C.3 1 <0> -0.1492 9 C8 2.6428 5.6218 -1.0657 C.3 1 <0> -0.1490 10 C9 -1.4168 -0.5681 0.0998 C.3 1 <0> -0.0721 11 H2 -2.0028 -0.2676 -0.7687 H 1 <0> 0.0710 12 C10 -2.0994 -0.0815 1.4025 C.3 1 <0> -0.1224 13 C11 -2.3488 -1.3482 2.2660 C.3 1 <0> -0.1141 14 C12 -1.2972 -2.3329 1.7426 C.3 1 <0> -0.0816 15 H3 -0.3093 -2.0719 2.1220 H 1 <0> 0.0907 16 C13 -1.3747 -2.0885 0.2084 C.3 1 <0> -0.0575 17 C14 -0.1872 -2.7829 -0.4277 C.3 1 <0> -0.1077 18 C15 -0.3570 -4.2933 -0.1886 C.3 1 <0> -0.1171 19 C16 -0.4696 -4.6075 1.2986 C.3 1 <0> -0.0636 20 H4 0.4627 -4.3025 1.7738 H 1 <0> 0.0662 21 C17 -1.5865 -3.8016 1.9878 C.3 1 <0> -0.1212 22 H5 -2.5547 -4.0763 1.5690 H 1 <0> 0.1102 23 C18 -1.5297 -4.1040 3.4713 C.2 1 <0> 0.3923 24 O1 -1.5283 -3.2222 4.3046 O.2 1 <0> -0.4444 25 C19 -1.4768 -5.5222 3.8448 C.2 1 <0> -0.2374 26 C20 -1.0609 -6.4315 2.9633 C.2 1 <0> -0.0220 27 C21 -0.6388 -6.0976 1.5276 C.3 1 <0> -0.0242 28 C22 0.6832 -6.8088 1.2182 C.3 1 <0> -0.1085 29 C23 0.5424 -8.3061 1.4924 C.3 1 <0> -0.1138 30 C24 0.2659 -8.5236 2.9821 C.3 1 <0> 0.1090 31 H6 1.0474 -8.0444 3.5718 H 1 <0> 0.0510 32 C25 -1.0470 -7.8842 3.4020 C.3 1 <0> -0.1320 33 O2 0.2446 -9.9242 3.2648 O.3 1 <0> -0.5639 34 C26 -1.6828 -6.6165 0.5367 C.3 1 <0> -0.1484 35 C27 -2.6722 -2.6816 -0.3443 C.3 1 <0> -0.1504 36 H7 1.6958 0.2711 1.3045 H 1 <0> 0.0533 37 H8 0.1397 0.0913 2.1498 H 1 <0> 0.0625 38 H9 0.9282 -1.3303 1.4248 H 1 <0> 0.0609 39 H10 -0.6589 1.6896 -1.1536 H 1 <0> 0.0588 40 H11 -0.5261 1.9987 0.5942 H 1 <0> 0.0612 41 H12 1.9443 1.8598 0.4311 H 1 <0> 0.0630 42 H13 1.8115 1.5507 -1.3168 H 1 <0> 0.0620 43 H14 0.6892 3.7411 -1.6190 H 1 <0> 0.0600 44 H15 0.8220 4.0502 0.1289 H 1 <0> 0.0597 45 H16 3.3170 3.8336 -0.0714 H 1 <0> 0.0675 46 H17 4.3077 3.8826 -2.3440 H 1 <0> 0.0518 47 H18 3.3392 2.4092 -2.1010 H 1 <0> 0.0563 48 H19 2.6810 3.7594 -3.0559 H 1 <0> 0.0531 49 H20 2.2142 6.0527 -0.1609 H 1 <0> 0.0533 50 H21 3.6508 6.0104 -1.2110 H 1 <0> 0.0533 51 H22 2.0240 5.8871 -1.9229 H 1 <0> 0.0535 52 H23 -1.4440 0.6096 1.9327 H 1 <0> 0.0715 53 H24 -3.0466 0.4048 1.1694 H 1 <0> 0.0586 54 H25 -2.1844 -1.1336 3.3219 H 1 <0> 0.0729 55 H26 -3.3546 -1.7348 2.1019 H 1 <0> 0.0611 56 H27 -0.1670 -2.5770 -1.4979 H 1 <0> 0.0661 57 H28 0.7367 -2.4359 0.0349 H 1 <0> 0.0712 58 H29 -1.2592 -4.6359 -0.6953 H 1 <0> 0.0764 59 H30 0.5043 -4.8192 -0.6005 H 1 <0> 0.0679 60 H31 -1.7758 -5.8299 4.8359 H 1 <0> 0.1333 61 H32 0.9408 -6.6550 0.1703 H 1 <0> 0.0816 62 H33 1.4719 -6.3976 1.8482 H 1 <0> 0.0674 63 H34 -0.2845 -8.7072 0.9064 H 1 <0> 0.0773 64 H35 1.4657 -8.8151 1.2156 H 1 <0> 0.0773 65 H36 -1.2015 -7.9415 4.4795 H 1 <0> 0.0839 66 H37 -1.8397 -8.4282 2.8884 H 1 <0> 0.0896 67 H38 0.0741 -10.1356 4.1929 H 1 <0> 0.3801 68 H39 -1.3416 -6.4297 -0.4815 H 1 <0> 0.0729 69 H40 -1.8215 -7.6877 0.6827 H 1 <0> 0.0622 70 H41 -2.6290 -6.1016 0.7031 H 1 <0> 0.0585 71 H42 -2.7721 -2.4189 -1.3975 H 1 <0> 0.0539 72 H43 -2.6487 -3.7665 -0.2411 H 1 <0> 0.0627 73 H44 -3.5202 -2.2821 0.2118 H 1 <0> 0.0565 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 2 52 23 25 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC03860188 26 27 0 0 0 SMALL USER_CHARGES (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 2.1072 1.4213 2.7233 C.3 1 <0> -0.1374 2 C2 1.6258 2.4884 1.7382 C.3 1 <0> 0.0518 3 C3 0.0966 2.7399 1.8694 C.3 1 <0> 0.0397 4 H1 -0.1429 3.7143 1.4438 H 1 <0> 0.0862 5 N1 -0.6743 1.7093 1.1681 N.am 1 <0> -0.4761 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0851 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1778 8 S1 1.6525 1.8678 -0.0037 S.3 1 <0> -0.3134 9 C5 -1.0070 1.7265 -0.9517 C.3 1 <0> -0.0414 10 H3 -1.5657 1.0169 -1.5619 H 1 <0> 0.1949 11 C6 -1.6820 2.1109 0.3573 C.2 1 <0> 0.4939 12 O1 -2.7595 2.6139 0.5959 O.2 1 <0> -0.3907 13 C7 -0.2817 2.7322 3.3282 C.2 1 <0> 0.4769 14 O2 -0.7777 1.7456 3.8185 O.co2 1 <0> -0.5885 15 C8 2.4252 3.7846 1.8861 C.3 1 <0> -0.1286 16 H4 3.1378 1.1519 2.4921 H 1 <0> 0.0717 17 H5 2.0533 1.8135 3.7388 H 1 <0> 0.0907 18 H6 1.4736 0.5382 2.6406 H 1 <0> 0.0723 19 H7 -1.1687 3.2435 -2.3341 H 1 <0> 0.4437 20 H8 -0.1011 3.5692 -1.1012 H 1 <0> 0.4401 21 H9 2.0126 4.5438 1.2217 H 1 <0> 0.0656 22 H10 2.3653 4.1327 2.9173 H 1 <0> 0.1059 23 H11 3.4673 3.6006 1.6247 H 1 <0> 0.0745 24 N2 -0.4508 2.8476 -1.7295 N.4 1 <0> -0.6094 25 H12 0.3238 2.5045 -2.3096 H 1 <0> 0.4481 26 O3 -0.0675 3.8215 4.0827 O.co2 1 <0> -0.7333 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 8 1 6 2 3 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 13 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 2 20 13 14 2 21 13 26 1 22 15 21 1 23 15 22 1 24 15 23 1 25 19 24 1 26 20 24 1 27 24 25 1 @MOLECULE ZINC12375086 44 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0915 2 C2 1.1694 2.0886 0.0021 C.ar 1 <0> -0.0987 3 C3 2.3803 1.4160 -0.0131 C.ar 1 <0> 0.0359 4 C4 2.3992 0.0233 -0.0208 C.ar 1 <0> 0.0351 5 C5 1.2069 -0.6820 -0.0135 C.ar 1 <0> -0.0898 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0920 7 C7 -1.2936 -0.7736 0.0103 C.3 1 <0> 0.1491 8 H1 -1.1440 -1.7611 0.4470 H 1 <0> 0.1082 9 C8 -1.8353 -0.8964 -1.3819 C.3 1 <0> -0.1689 10 H2 -2.5640 -1.7056 -1.4303 H 1 <0> 0.1059 11 C9 -1.0733 -0.8084 -2.6766 C.3 1 <0> 0.0731 12 O1 -2.0967 -0.3465 -3.6126 O.3 1 <0> -0.3675 13 C10 -3.1202 0.3791 -2.8721 C.3 1 <0> 0.1514 14 H3 -4.0542 -0.1828 -2.8672 H 1 <0> 0.0974 15 C11 -2.5709 0.5056 -1.4832 C.3 1 <0> -0.1777 16 H4 -1.8421 1.3146 -1.4346 H 1 <0> 0.1085 17 C12 -3.3336 0.4251 -0.1885 C.3 1 <0> 0.0694 18 O2 -2.3124 -0.0416 0.7511 O.3 1 <0> -0.3660 19 C13 -3.3344 1.7436 -3.4749 C.ar 1 <0> -0.0879 20 C14 -2.2725 2.4197 -4.0460 C.ar 1 <0> -0.0841 21 C15 -2.4640 3.6717 -4.6003 C.ar 1 <0> -0.0999 22 C16 -3.7219 4.2517 -4.5849 C.ar 1 <0> 0.0360 23 C17 -4.7919 3.5703 -4.0098 C.ar 1 <0> 0.0331 24 C18 -4.5937 2.3141 -3.4606 C.ar 1 <0> -0.0888 25 O3 -5.9111 4.3442 -4.1189 O.3 1 <0> -0.3076 26 C19 -5.4336 5.6734 -4.3988 C.3 1 <0> 0.2130 27 O4 -4.1708 5.4523 -5.0543 O.3 1 <0> -0.3081 28 O5 3.6984 -0.3953 -0.0361 O.3 1 <0> -0.3072 29 C20 4.4665 0.7502 -0.4497 C.3 1 <0> 0.2128 30 O6 3.6676 1.8698 -0.0234 O.3 1 <0> -0.3079 31 H5 -0.9598 1.9041 0.0260 H 1 <0> 0.1395 32 H6 1.1518 3.1684 0.0078 H 1 <0> 0.1375 33 H7 1.2186 -1.7619 -0.0194 H 1 <0> 0.1381 34 H8 -0.2625 -0.0839 -2.6005 H 1 <0> 0.0724 35 H9 -0.6935 -1.7871 -2.9699 H 1 <0> 0.0984 36 H10 -3.7078 1.4067 0.1023 H 1 <0> 0.0977 37 H11 -4.1485 -0.2949 -0.2631 H 1 <0> 0.0764 38 H12 -1.2911 1.9690 -4.0589 H 1 <0> 0.1395 39 H13 -1.6324 4.1979 -5.0453 H 1 <0> 0.1377 40 H14 -5.4224 1.7817 -3.0177 H 1 <0> 0.1374 41 H15 -6.1228 6.1963 -5.0617 H 1 <0> 0.1336 42 H16 -5.2922 6.2323 -3.4737 H 1 <0> 0.0862 43 H17 5.4365 0.7606 0.0473 H 1 <0> 0.1337 44 H18 4.5897 0.7580 -1.5327 H 1 <0> 0.0866 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 30 1 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 33 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 34 1 21 11 35 1 22 12 13 1 23 13 14 1 24 13 15 1 25 13 19 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 36 1 30 17 37 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 39 1 37 22 27 1 38 22 23 ar 39 23 24 ar 40 23 25 1 41 24 40 1 42 25 26 1 43 26 27 1 44 26 41 1 45 26 42 1 46 28 29 1 47 29 30 1 48 29 43 1 49 29 44 1 @MOLECULE ZINC15958242 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.3652 2 N1 1.1361 1.7270 0.0005 N.ar 1 <0> -0.5921 3 H1 3.2157 3.2315 -0.0122 H 1 <0> 0.4112 4 C2 1.1743 3.0555 0.0068 C.ar 1 <0> 0.5096 5 N2 2.3832 3.7292 -0.0016 N.pl3 1 <0> -0.8166 6 C3 -0.0413 3.7601 0.0217 C.ar 1 <0> -0.1081 7 C4 -1.2364 3.0211 0.0292 C.ar 1 <0> 0.3061 8 N3 -1.1750 1.6936 0.0169 N.ar 1 <0> -0.5610 9 N4 -2.2516 3.9439 0.0433 N.pl3 1 <0> -0.4733 10 C5 -1.6792 5.1811 0.0442 C.2 1 <0> 0.2667 11 N5 -0.3825 5.0711 0.0315 N.2 1 <0> -0.4641 12 C6 -3.6874 3.6530 0.0549 C.3 1 <0> 0.3127 13 H2 -3.8982 2.7674 -0.5446 H 1 <0> 0.1164 14 C7 -4.1831 3.4489 1.5086 C.3 1 <0> -0.1943 15 C8 -5.6872 3.8058 1.3601 C.3 1 <0> 0.0808 16 H3 -6.0902 4.1865 2.2986 H 1 <0> 0.0939 17 C9 -5.6564 4.9140 0.2857 C.3 1 <0> 0.0952 18 H4 -5.6991 5.8930 0.7630 H 1 <0> 0.1091 19 O1 -4.4282 4.7791 -0.4416 O.3 1 <0> -0.3592 20 C10 -6.8435 4.7482 -0.6652 C.3 1 <0> 0.0761 21 O2 -6.8742 5.8422 -1.5841 O.3 1 <0> -0.5704 22 O3 -6.4360 2.6753 0.9091 O.3 1 <0> -0.5533 23 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.2059 24 H6 2.3979 4.6990 0.0032 H 1 <0> 0.4194 25 H7 -2.2218 6.1148 0.0540 H 1 <0> 0.2231 26 H8 -4.0544 2.4140 1.8259 H 1 <0> 0.1050 27 H9 -3.6828 4.1331 2.1940 H 1 <0> 0.0980 28 H10 -6.7398 3.8136 -1.2164 H 1 <0> 0.0615 29 H11 -7.7696 4.7303 -0.0906 H 1 <0> 0.0638 30 H12 -7.6029 5.8027 -2.2185 H 1 <0> 0.3833 31 H13 -6.4119 1.9210 1.5137 H 1 <0> 0.3898 @BOND 1 1 23 1 2 1 2 ar 3 1 8 ar 4 2 4 ar 5 3 5 1 6 4 6 ar 7 4 5 1 8 5 24 1 9 6 11 1 10 6 7 ar 11 7 8 ar 12 7 9 1 13 9 12 1 14 9 10 1 15 10 25 1 16 10 11 2 17 12 13 1 18 12 19 1 19 12 14 1 20 14 15 1 21 14 26 1 22 14 27 1 23 15 16 1 24 15 17 1 25 15 22 1 26 17 18 1 27 17 19 1 28 17 20 1 29 20 21 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC02559503 15 14 0 0 0 SMALL USER_CHARGES 2,4-dihydroxybutanoic acid @ATOM 1 C1 -1.4708 2.7136 1.3312 C.3 1 <0> -0.1337 2 C2 -2.7457 3.5584 1.2903 C.3 1 <0> 0.0797 3 O1 -2.8777 4.2812 2.5160 O.3 1 <0> -0.5780 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0652 5 H1 -1.3628 2.6361 -0.8190 H 1 <0> 0.0997 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4394 7 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6310 8 O3 -2.4010 1.0016 -0.0985 O.3 1 <0> -0.5623 9 H2 -1.5267 2.0114 2.1629 H 1 <0> 0.0649 10 H3 -0.6072 3.3654 1.4634 H 1 <0> 0.0845 11 H4 -2.6898 4.2607 0.4586 H 1 <0> 0.0427 12 H5 -3.6094 2.9067 1.1581 H 1 <0> 0.0489 13 H6 -3.6660 4.8395 2.5604 H 1 <0> 0.3714 14 H7 -2.4331 0.3498 0.6151 H 1 <0> 0.3719 15 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7634 @BOND 1 1 2 1 2 1 4 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 4 5 1 10 4 6 1 11 4 8 1 12 6 7 2 13 6 15 1 14 8 14 1 @MOLECULE ZINC02040502 12 11 0 0 0 SMALL USER_CHARGES 2,3-dihydroxypropanoic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0601 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0646 3 H1 0.5324 3.3879 0.8570 H 1 <0> 0.1049 4 C3 2.5089 3.7156 0.1219 C.2 1 <0> 0.4414 5 O1 2.9441 4.3827 -0.7867 O.co2 1 <0> -0.6256 6 O2 0.5223 3.5133 -1.2052 O.3 1 <0> -0.5536 7 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5711 8 H2 1.8401 1.2428 0.8812 H 1 <0> 0.0629 9 H3 1.8231 1.2523 -0.8987 H 1 <0> 0.0418 10 H4 1.0134 3.2774 -2.0040 H 1 <0> 0.3688 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3670 12 O4 3.2403 3.5361 1.2330 O.co2 1 <0> -0.7613 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 12 1 10 6 10 1 11 7 11 1 @MOLECULE ZINC08436851 48 48 0 0 0 SMALL USER_CHARGES 3-oxo-N-(2-oxotetrahydrofuran-3-yl)-dodecanamide @ATOM 1 C1 12.5491 10.8145 -7.5819 C.3 1 <0> -0.1542 2 C2 11.9105 10.2450 -6.3135 C.3 1 <0> -0.1265 3 C3 10.7177 9.3654 -6.6938 C.3 1 <0> -0.1209 4 C4 10.0791 8.7959 -5.4254 C.3 1 <0> -0.1219 5 C5 8.8864 7.9164 -5.8057 C.3 1 <0> -0.1198 6 C6 8.2477 7.3469 -4.5373 C.3 1 <0> -0.1215 7 C7 7.0550 6.4673 -4.9176 C.3 1 <0> -0.1194 8 C8 6.4164 5.8978 -3.6493 C.3 1 <0> -0.1151 9 C9 5.2236 5.0183 -4.0296 C.3 1 <0> -0.1568 10 C10 4.5946 4.4573 -2.7803 C.2 1 <0> 0.3443 11 O1 5.0530 4.7326 -1.6975 O.2 1 <0> -0.4004 12 C11 3.3935 3.5528 -2.8822 C.3 1 <0> -0.1833 13 C12 2.9621 3.1330 -1.5006 C.2 1 <0> 0.5056 14 O2 3.5701 3.5293 -0.5289 O.2 1 <0> -0.4828 15 N1 1.9007 2.3172 -1.3449 N.am 1 <0> -0.7180 16 C13 1.4813 1.9091 -0.0018 C.3 1 <0> 0.0870 17 H1 1.6877 2.6976 0.7219 H 1 <0> 0.1314 18 C14 -0.0188 1.5384 0.0105 C.3 1 <0> -0.1645 19 C15 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0529 20 O3 1.4038 -0.3952 -0.0397 O.3 1 <0> -0.3526 21 C16 2.1694 0.6183 0.4036 C.2 1 <0> 0.4717 22 O4 3.2093 0.5196 1.0109 O.2 1 <0> -0.4205 23 H2 13.3989 11.4411 -7.3109 H 1 <0> 0.0534 24 H3 12.8889 9.9961 -8.2165 H 1 <0> 0.0532 25 H4 11.8145 11.4120 -8.1217 H 1 <0> 0.0532 26 H5 11.5707 11.0634 -5.6788 H 1 <0> 0.0604 27 H6 12.6451 9.6475 -5.7736 H 1 <0> 0.0604 28 H7 11.0576 8.5470 -7.3284 H 1 <0> 0.0604 29 H8 9.9832 9.9630 -7.2336 H 1 <0> 0.0604 30 H9 9.7393 9.6144 -4.7908 H 1 <0> 0.0609 31 H10 10.8137 8.1984 -4.8856 H 1 <0> 0.0609 32 H11 9.2262 7.0979 -6.4404 H 1 <0> 0.0606 33 H12 8.1518 8.5139 -6.3456 H 1 <0> 0.0606 34 H13 7.9079 8.1653 -3.9027 H 1 <0> 0.0622 35 H14 8.9823 6.7493 -3.9975 H 1 <0> 0.0621 36 H15 7.3948 5.6489 -5.5523 H 1 <0> 0.0622 37 H16 6.3204 7.0648 -5.4575 H 1 <0> 0.0625 38 H17 6.0765 6.7163 -3.0146 H 1 <0> 0.0693 39 H18 7.1509 5.3003 -3.1094 H 1 <0> 0.0690 40 H19 5.5353 4.2675 -4.6119 H 1 <0> 0.0889 41 H20 4.4890 5.6158 -4.5694 H 1 <0> 0.0984 42 H21 3.6310 2.7425 -3.4179 H 1 <0> 0.1138 43 H22 2.5780 4.0855 -3.3713 H 1 <0> 0.1296 44 H23 1.4144 2.0003 -2.1221 H 1 <0> 0.4071 45 H24 -0.5176 1.9217 -0.8797 H 1 <0> 0.1054 46 H25 -0.5005 1.9120 0.9141 H 1 <0> 0.1079 47 H26 -0.4672 -0.3896 0.9071 H 1 <0> 0.0928 48 H27 -0.5178 -0.3805 -0.8790 H 1 <0> 0.1097 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 2 30 10 12 1 31 12 13 1 32 12 42 1 33 12 43 1 34 13 14 2 35 13 15 am 36 15 16 1 37 15 44 1 38 16 17 1 39 16 21 1 40 16 18 1 41 18 19 1 42 18 45 1 43 18 46 1 44 19 20 1 45 19 47 1 46 19 48 1 47 20 21 1 48 21 22 2 @MOLECULE ZINC06468452 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1319 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0654 3 H1 0.4977 -0.3776 -0.8940 H 1 <0> 0.0772 4 C3 -1.4404 -0.5763 0.1142 C.3 1 <0> 0.0957 5 H2 -1.5187 -1.5071 -0.4476 H 1 <0> 0.0556 6 C4 -1.6872 -0.8420 1.6231 C.3 1 <0> -0.1132 7 C5 -0.4441 -0.3193 2.3224 C.3 1 <0> -0.0134 8 H3 -0.5556 0.7493 2.5059 H 1 <0> 0.0640 9 C6 0.6791 -0.5441 1.2614 C.3 1 <0> -0.1308 10 H4 0.8898 -1.6079 1.1509 H 1 <0> 0.0935 11 C7 1.8984 0.1951 1.7762 C.3 1 <0> 0.2782 12 H5 1.6465 1.2356 1.9811 H 1 <0> 0.0749 13 O1 2.2879 -0.4681 2.9929 O.3 1 <0> -0.3239 14 C8 1.3636 -0.9815 3.8151 C.2 1 <0> 0.0884 15 C9 0.0245 -0.9869 3.5666 C.2 1 <0> -0.2913 16 C10 -0.8828 -1.5963 4.4591 C.2 1 <0> 0.5320 17 O2 -0.4697 -2.1393 5.4770 O.co2 1 <0> -0.7097 18 O3 -2.0838 -1.5825 4.2164 O.co2 1 <0> -0.6986 19 O4 2.9554 0.1263 0.8170 O.3 1 <0> -0.3399 20 C11 4.1096 0.8923 1.1680 C.3 1 <0> 0.2238 21 H6 3.8060 1.9033 1.4396 H 1 <0> 0.0540 22 C12 5.0665 0.9499 -0.0257 C.3 1 <0> 0.0658 23 H7 4.5797 1.4573 -0.8586 H 1 <0> 0.0671 24 C13 6.3271 1.7210 0.3773 C.3 1 <0> 0.0789 25 H8 6.0618 2.7481 0.6278 H 1 <0> 0.0771 26 C14 6.9591 1.0430 1.5968 C.3 1 <0> 0.0923 27 H9 7.8260 1.6171 1.9242 H 1 <0> 0.0693 28 C15 5.9291 0.9819 2.7278 C.3 1 <0> 0.1088 29 H10 5.6495 1.9941 3.0199 H 1 <0> 0.0752 30 O5 4.7696 0.2787 2.2770 O.3 1 <0> -0.3434 31 C16 6.5334 0.2525 3.9294 C.3 1 <0> 0.0924 32 O6 5.6162 0.2970 5.0242 O.3 1 <0> -0.5606 33 O7 7.3672 -0.2815 1.2488 O.3 1 <0> -0.5259 34 O8 7.2565 1.7185 -0.7083 O.3 1 <0> -0.5498 35 O9 5.4220 -0.3777 -0.4172 O.3 1 <0> -0.5241 36 O10 -2.3857 0.3752 -0.3790 O.3 1 <0> -0.5657 37 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0447 38 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0627 39 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0584 40 H14 -2.5696 -0.3003 1.9638 H 1 <0> 0.0786 41 H15 -1.8036 -1.9103 1.8056 H 1 <0> 0.0778 42 H16 1.7054 -1.4299 4.7363 H 1 <0> 0.1748 43 H17 6.7307 -0.7858 3.6626 H 1 <0> 0.0673 44 H18 7.4664 0.7372 4.2170 H 1 <0> 0.0566 45 H19 5.9343 -0.1471 5.8221 H 1 <0> 0.3808 46 H20 8.0174 -0.3177 0.5339 H 1 <0> 0.3803 47 H21 6.9184 2.1280 -1.5164 H 1 <0> 0.3839 48 H22 4.6695 -0.9246 -0.6814 H 1 <0> 0.3822 49 H23 -3.3042 0.0759 -0.3354 H 1 <0> 0.3754 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 19 1 22 13 14 1 23 14 15 2 24 14 42 1 25 15 16 1 26 16 17 2 27 16 18 1 28 19 20 1 29 20 21 1 30 20 30 1 31 20 22 1 32 22 23 1 33 22 24 1 34 22 35 1 35 24 25 1 36 24 26 1 37 24 34 1 38 26 27 1 39 26 28 1 40 26 33 1 41 28 29 1 42 28 30 1 43 28 31 1 44 31 32 1 45 31 43 1 46 31 44 1 47 32 45 1 48 33 46 1 49 34 47 1 50 35 48 1 51 36 49 1 @MOLECULE ZINC04258247 35 36 0 0 0 SMALL USER_CHARGES 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]-propanoic acid @ATOM 1 C1 0.2582 11.9477 -3.6920 C.ar 1 <0> -0.1050 2 C2 0.4740 11.2857 -2.4992 C.ar 1 <0> -0.1152 3 C3 0.5402 9.9002 -2.4770 C.ar 1 <0> 0.1124 4 C4 0.3953 9.1800 -3.6538 C.ar 1 <0> -0.1731 5 C5 0.1738 9.8420 -4.8456 C.ar 1 <0> -0.1029 6 C6 0.1076 11.2273 -4.8677 C.ar 1 <0> 0.0829 7 O1 -0.1044 11.8791 -6.0421 O.3 1 <0> -0.4957 8 O2 0.7526 9.2484 -1.3028 O.3 1 <0> -0.2459 9 C7 0.8102 7.8909 -1.3280 C.ar 1 <0> 0.1541 10 C8 2.0253 7.2501 -1.5256 C.ar 1 <0> -0.1106 11 C9 2.0808 5.8694 -1.5512 C.ar 1 <0> -0.0843 12 C10 0.9272 5.1266 -1.3802 C.ar 1 <0> -0.0995 13 C11 -0.2856 5.7624 -1.1888 C.ar 1 <0> -0.0425 14 C12 -0.3462 7.1427 -1.1567 C.ar 1 <0> -0.1078 15 I1 -2.1831 8.1050 -0.8587 I 1 <0> 0.0122 16 C13 0.9909 3.6212 -1.4086 C.3 1 <0> -0.0875 17 C14 1.2350 3.0943 0.0069 C.3 1 <0> -0.0126 18 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1413 19 C15 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4585 20 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6111 21 I2 3.7739 8.3746 -1.7841 I 1 <0> 0.0078 22 H2 0.2070 13.0264 -3.7094 H 1 <0> 0.1407 23 H3 0.5909 11.8467 -1.5837 H 1 <0> 0.1399 24 H4 0.4513 8.1016 -3.6373 H 1 <0> 0.1239 25 H5 0.0562 9.2811 -5.7610 H 1 <0> 0.1341 26 H6 0.7063 12.1069 -6.5174 H 1 <0> 0.3912 27 H7 3.0260 5.3702 -1.7053 H 1 <0> 0.1444 28 H8 -1.1858 5.1797 -1.0599 H 1 <0> 0.1541 29 H9 1.8055 3.3043 -2.0598 H 1 <0> 0.1026 30 H10 0.0485 3.2247 -1.7864 H 1 <0> 0.1299 31 H11 2.7179 3.2500 1.4264 H 1 <0> 0.4372 32 H12 3.2870 3.1816 -0.1348 H 1 <0> 0.4352 33 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6957 34 N1 2.5562 3.5557 0.4682 N.4 1 <0> -0.6293 35 H13 2.5863 4.5814 0.4342 H 1 <0> 0.4163 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 26 1 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 21 1 19 11 12 ar 20 11 27 1 21 12 13 ar 22 12 16 1 23 13 14 ar 24 13 28 1 25 14 15 1 26 16 17 1 27 16 29 1 28 16 30 1 29 17 18 1 30 17 19 1 31 17 34 1 32 19 20 2 33 19 33 1 34 31 34 1 35 32 34 1 36 34 35 1 @MOLECULE ZINC06469287 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1387 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0658 3 H1 -1.0150 -0.3960 -0.0029 H 1 <0> 0.0809 4 C3 0.7871 -0.5260 -1.2306 C.3 1 <0> 0.0943 5 H2 1.2144 0.3103 -1.7840 H 1 <0> 0.0563 6 C4 1.9215 -1.4336 -0.6735 C.3 1 <0> -0.1129 7 C5 1.3669 -1.8659 0.6826 C.3 1 <0> -0.0170 8 H3 0.5746 -2.6014 0.5437 H 1 <0> 0.0673 9 C6 0.7646 -0.5287 1.2078 C.3 1 <0> -0.1286 10 H4 1.5704 0.1607 1.4598 H 1 <0> 0.0905 11 C7 -0.0096 -0.8713 2.4624 C.3 1 <0> 0.2761 12 H5 -0.7346 -1.6576 2.2520 H 1 <0> 0.0731 13 O1 0.9605 -1.3362 3.4196 O.3 1 <0> -0.3204 14 C8 2.0307 -2.0339 3.0176 C.2 1 <0> 0.0845 15 C9 2.3283 -2.3426 1.7166 C.2 1 <0> -0.2872 16 C10 3.4886 -3.0634 1.3624 C.2 1 <0> 0.5339 17 O2 4.2629 -3.4440 2.2325 O.co2 1 <0> -0.7094 18 O3 3.7218 -3.3088 0.1847 O.co2 1 <0> -0.6984 19 O4 -0.6764 0.2902 2.9604 O.3 1 <0> -0.3391 20 C11 -1.5251 0.0372 4.0819 C.3 1 <0> 0.2233 21 H6 -2.1811 -0.8042 3.8588 H 1 <0> 0.0543 22 C12 -2.3701 1.2800 4.3735 C.3 1 <0> 0.0660 23 H7 -3.0134 1.4917 3.5194 H 1 <0> 0.0669 24 C13 -3.2328 1.0222 5.6126 C.3 1 <0> 0.0790 25 H8 -3.9230 0.2027 5.4123 H 1 <0> 0.0770 26 C14 -2.3222 0.6498 6.7867 C.3 1 <0> 0.0924 27 H9 -2.9313 0.4108 7.6585 H 1 <0> 0.0692 28 C15 -1.4791 -0.5687 6.4020 C.3 1 <0> 0.1090 29 H10 -2.1345 -1.4181 6.2094 H 1 <0> 0.0751 30 O5 -0.7250 -0.2724 5.2248 O.3 1 <0> -0.3435 31 C16 -0.5240 -0.9106 7.5473 C.3 1 <0> 0.0924 32 O6 0.1798 -2.1150 7.2373 O.3 1 <0> -0.5606 33 O7 -1.4626 1.7498 7.0918 O.3 1 <0> -0.5259 34 O8 -3.9722 2.2020 5.9343 O.3 1 <0> -0.5498 35 O9 -1.5108 2.3965 4.6123 O.3 1 <0> -0.5239 36 O10 -0.0779 -1.2842 -2.0785 O.3 1 <0> -0.5693 37 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0552 38 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0526 39 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0625 40 H14 2.0788 -2.2969 -1.3200 H 1 <0> 0.0861 41 H15 2.8448 -0.8674 -0.5510 H 1 <0> 0.0725 42 H16 2.7080 -2.3928 3.7785 H 1 <0> 0.1731 43 H17 0.1891 -0.0971 7.6808 H 1 <0> 0.0672 44 H18 -1.0936 -1.0489 8.4663 H 1 <0> 0.0565 45 H19 0.8046 -2.3926 7.9211 H 1 <0> 0.3808 46 H20 -1.9314 2.5582 7.3402 H 1 <0> 0.3802 47 H21 -4.5658 2.4982 5.2308 H 1 <0> 0.3838 48 H22 -0.9320 2.6135 3.8686 H 1 <0> 0.3817 49 H23 0.3554 -1.6379 -2.8673 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 19 1 22 13 14 1 23 14 15 2 24 14 42 1 25 15 16 1 26 16 17 2 27 16 18 1 28 19 20 1 29 20 21 1 30 20 30 1 31 20 22 1 32 22 23 1 33 22 24 1 34 22 35 1 35 24 25 1 36 24 26 1 37 24 34 1 38 26 27 1 39 26 28 1 40 26 33 1 41 28 29 1 42 28 30 1 43 28 31 1 44 31 32 1 45 31 43 1 46 31 44 1 47 32 45 1 48 33 46 1 49 34 47 1 50 35 48 1 51 36 49 1 @MOLECULE ZINC12495022 53 53 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)-1-cyclopent-3-enyl]hept-5-enoic acid @ATOM 1 C1 -4.7008 15.5061 -3.3088 C.3 1 <0> -0.1535 2 C2 -3.5231 14.8737 -2.5645 C.3 1 <0> -0.1264 3 C3 -2.8774 13.8037 -3.4470 C.3 1 <0> -0.1207 4 C4 -1.6997 13.1712 -2.7027 C.3 1 <0> -0.1149 5 C5 -1.0539 12.1012 -3.5852 C.3 1 <0> -0.1649 6 C6 0.1060 11.4783 -2.8521 C.2 1 <0> 0.3509 7 O1 0.3872 11.8517 -1.7386 O.2 1 <0> -0.4476 8 C7 0.9151 10.3894 -3.5085 C.3 1 <0> -0.1662 9 C8 2.0239 9.9342 -2.5576 C.3 1 <0> -0.1023 10 C9 2.8453 8.8287 -3.2240 C.3 1 <0> -0.0809 11 H1 2.1907 8.0299 -3.5727 H 1 <0> 0.1050 12 C10 3.6401 9.3917 -4.3754 C.2 1 <0> -0.0676 13 C11 4.9387 9.2272 -4.1679 C.2 1 <0> -0.2442 14 C12 5.2159 8.5578 -2.9018 C.2 1 <0> 0.3912 15 O2 6.3122 8.2810 -2.4617 O.2 1 <0> -0.4393 16 C13 3.8864 8.2711 -2.2374 C.3 1 <0> -0.1297 17 H2 3.7897 8.7318 -1.3551 H 1 <0> 0.1027 18 C14 3.6945 6.7646 -2.0507 C.3 1 <0> -0.0818 19 C15 4.6426 6.2650 -0.9912 C.2 1 <0> -0.1833 20 C16 4.1838 5.5852 0.0303 C.2 1 <0> -0.1344 21 C17 2.7395 5.1562 0.0625 C.3 1 <0> -0.1042 22 C18 2.6601 3.6520 0.3306 C.3 1 <0> -0.0926 23 C19 1.1937 3.2165 0.3633 C.3 1 <0> -0.1575 24 C20 1.1155 1.7349 0.6274 C.2 1 <0> 0.4570 25 O3 2.1286 1.0931 0.7745 O.co2 1 <0> -0.6416 26 H3 -5.1609 16.2684 -2.6801 H 1 <0> 0.0532 27 H4 -4.3440 15.9632 -4.2318 H 1 <0> 0.0527 28 H5 -5.4365 14.7373 -3.5449 H 1 <0> 0.0538 29 H6 -3.8799 14.4166 -1.6415 H 1 <0> 0.0623 30 H7 -2.7874 15.6425 -2.3284 H 1 <0> 0.0610 31 H8 -2.5206 14.2607 -4.3700 H 1 <0> 0.0613 32 H9 -3.6131 13.0348 -3.6831 H 1 <0> 0.0631 33 H10 -2.0565 12.7142 -1.7797 H 1 <0> 0.0689 34 H11 -0.9640 13.9401 -2.4667 H 1 <0> 0.0669 35 H12 -0.7265 12.5206 -4.4319 H 1 <0> 0.0878 36 H13 -1.7897 11.3324 -3.8213 H 1 <0> 0.0988 37 H14 1.3223 10.7392 -4.3522 H 1 <0> 0.0896 38 H15 0.2665 9.5449 -3.7411 H 1 <0> 0.1031 39 H16 1.5800 9.5529 -1.6380 H 1 <0> 0.0810 40 H17 2.6725 10.7788 -2.3249 H 1 <0> 0.0725 41 H18 3.2111 9.8635 -5.2470 H 1 <0> 0.1446 42 H19 5.7041 9.5516 -4.8573 H 1 <0> 0.1391 43 H20 3.8986 6.2531 -2.9914 H 1 <0> 0.0705 44 H21 2.6681 6.5644 -1.7435 H 1 <0> 0.0922 45 H22 5.7002 6.4674 -1.0740 H 1 <0> 0.1149 46 H23 4.8406 5.3321 0.8494 H 1 <0> 0.1087 47 H24 2.2727 5.3794 -0.8969 H 1 <0> 0.0698 48 H25 2.2182 5.6944 0.8541 H 1 <0> 0.0664 49 H26 3.1268 3.4288 1.2900 H 1 <0> 0.0605 50 H27 3.1814 3.1138 -0.4610 H 1 <0> 0.0603 51 H28 0.7270 3.4396 -0.5961 H 1 <0> 0.0613 52 H29 0.6724 3.7547 1.1549 H 1 <0> 0.0621 53 O4 -0.0797 1.1281 0.6994 O.co2 1 <0> -0.7796 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 10 16 1 27 10 12 1 28 12 13 2 29 12 41 1 30 13 14 1 31 13 42 1 32 14 15 2 33 14 16 1 34 16 17 1 35 16 18 1 36 18 19 1 37 18 43 1 38 18 44 1 39 19 20 2 40 19 45 1 41 20 21 1 42 20 46 1 43 21 22 1 44 21 47 1 45 21 48 1 46 22 23 1 47 22 49 1 48 22 50 1 49 23 24 1 50 23 51 1 51 23 52 1 52 24 25 2 53 24 53 1 @MOLECULE ZINC06468485 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1460 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0659 3 H1 0.4989 -0.3706 -0.8963 H 1 <0> 0.0848 4 C3 -1.4430 -0.5635 0.0854 C.3 1 <0> 0.0948 5 H2 -2.1635 0.2535 0.0479 H 1 <0> 0.0573 6 C4 -1.5461 -1.3048 1.4495 C.3 1 <0> -0.1148 7 C5 -0.4589 -0.6262 2.2807 C.3 1 <0> -0.0176 8 H3 -0.7826 0.3728 2.5730 H 1 <0> 0.0655 9 C6 0.7021 -0.5297 1.2446 C.3 1 <0> -0.1276 10 H4 1.1002 -1.5250 1.0473 H 1 <0> 0.0902 11 C7 1.7783 0.3203 1.8850 C.3 1 <0> 0.2764 12 H5 1.3601 1.2740 2.2069 H 1 <0> 0.0740 13 O1 2.2525 -0.4217 3.0242 O.3 1 <0> -0.3210 14 C8 1.4114 -1.1812 3.7380 C.2 1 <0> 0.0858 15 C9 0.0786 -1.3537 3.4650 C.2 1 <0> -0.2876 16 C10 -0.7454 -2.1899 4.2482 C.2 1 <0> 0.5339 17 O2 -0.2781 -2.7768 5.2170 O.co2 1 <0> -0.7091 18 O3 -1.9280 -2.3291 3.9593 O.co2 1 <0> -0.6985 19 O4 2.8455 0.5398 0.9603 O.3 1 <0> -0.3389 20 C11 3.8570 1.4277 1.4404 C.3 1 <0> 0.2232 21 H6 3.3916 2.3361 1.8230 H 1 <0> 0.0538 22 C12 4.8083 1.7848 0.2953 C.3 1 <0> 0.0659 23 H7 4.2577 2.3099 -0.4853 H 1 <0> 0.0667 24 C13 5.9234 2.6880 0.8310 C.3 1 <0> 0.0790 25 H8 5.4935 3.6208 1.1959 H 1 <0> 0.0769 26 C14 6.6395 1.9702 1.9792 C.3 1 <0> 0.0922 27 H9 7.3985 2.6277 2.4029 H 1 <0> 0.0692 28 C15 5.6175 1.6059 3.0593 C.3 1 <0> 0.1090 29 H10 5.1753 2.5166 3.4632 H 1 <0> 0.0751 30 O5 4.5919 0.7913 2.4878 O.3 1 <0> -0.3434 31 C16 6.3147 0.8356 4.1824 C.3 1 <0> 0.0922 32 O6 5.3875 0.5972 5.2434 O.3 1 <0> -0.5607 33 O7 7.2594 0.7808 1.4861 O.3 1 <0> -0.5258 34 O8 6.8556 2.9683 -0.2151 O.3 1 <0> -0.5496 35 O9 5.3773 0.5897 -0.2431 O.3 1 <0> -0.5241 36 O10 -1.6791 -1.4754 -0.9892 O.3 1 <0> -0.5691 37 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0590 38 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0573 39 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 40 H14 -2.5276 -1.1534 1.8988 H 1 <0> 0.0829 41 H15 -1.3344 -2.3673 1.3293 H 1 <0> 0.0768 42 H16 1.8086 -1.6868 4.6058 H 1 <0> 0.1735 43 H17 6.6795 -0.1168 3.7978 H 1 <0> 0.0674 44 H18 7.1539 1.4212 4.5580 H 1 <0> 0.0566 45 H19 5.7620 0.1120 5.9913 H 1 <0> 0.3808 46 H20 7.9165 0.9376 0.7942 H 1 <0> 0.3804 47 H21 6.4671 3.4178 -0.9781 H 1 <0> 0.3838 48 H22 4.7260 -0.0313 -0.5970 H 1 <0> 0.3827 49 H23 -2.5667 -1.8592 -0.9914 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 19 1 22 13 14 1 23 14 15 2 24 14 42 1 25 15 16 1 26 16 17 2 27 16 18 1 28 19 20 1 29 20 21 1 30 20 30 1 31 20 22 1 32 22 23 1 33 22 24 1 34 22 35 1 35 24 25 1 36 24 26 1 37 24 34 1 38 26 27 1 39 26 28 1 40 26 33 1 41 28 29 1 42 28 30 1 43 28 31 1 44 31 32 1 45 31 43 1 46 31 44 1 47 32 45 1 48 33 46 1 49 34 47 1 50 35 48 1 51 36 49 1 @MOLECULE ZINC06469312 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1227 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0658 3 H1 -1.0150 -0.3960 -0.0029 H 1 <0> 0.0733 4 C3 0.7871 -0.5260 -1.2306 C.3 1 <0> 0.0948 5 H2 0.1276 -1.1052 -1.8768 H 1 <0> 0.0547 6 C4 1.9215 -1.4336 -0.6735 C.3 1 <0> -0.1136 7 C5 1.3669 -1.8659 0.6826 C.3 1 <0> -0.0199 8 H3 0.5746 -2.6014 0.5437 H 1 <0> 0.0647 9 C6 0.7646 -0.5287 1.2078 C.3 1 <0> -0.1280 10 H4 1.5704 0.1607 1.4598 H 1 <0> 0.0920 11 C7 -0.0096 -0.8713 2.4624 C.3 1 <0> 0.2749 12 H5 -0.7346 -1.6576 2.2520 H 1 <0> 0.0722 13 O1 0.9605 -1.3362 3.4196 O.3 1 <0> -0.3202 14 C8 2.0307 -2.0339 3.0176 C.2 1 <0> 0.0859 15 C9 2.3283 -2.3426 1.7166 C.2 1 <0> -0.2867 16 C10 3.4886 -3.0634 1.3624 C.2 1 <0> 0.5339 17 O2 4.2629 -3.4440 2.2325 O.co2 1 <0> -0.7092 18 O3 3.7218 -3.3088 0.1847 O.co2 1 <0> -0.6985 19 O4 -0.6764 0.2902 2.9604 O.3 1 <0> -0.3379 20 C11 -1.5251 0.0372 4.0819 C.3 1 <0> 0.2231 21 H6 -2.1811 -0.8042 3.8588 H 1 <0> 0.0538 22 C12 -2.3701 1.2800 4.3735 C.3 1 <0> 0.0661 23 H7 -3.0134 1.4917 3.5194 H 1 <0> 0.0667 24 C13 -3.2328 1.0222 5.6126 C.3 1 <0> 0.0790 25 H8 -3.9230 0.2027 5.4123 H 1 <0> 0.0768 26 C14 -2.3222 0.6498 6.7867 C.3 1 <0> 0.0923 27 H9 -2.9313 0.4108 7.6585 H 1 <0> 0.0691 28 C15 -1.4791 -0.5687 6.4020 C.3 1 <0> 0.1091 29 H10 -2.1345 -1.4181 6.2094 H 1 <0> 0.0750 30 O5 -0.7250 -0.2724 5.2248 O.3 1 <0> -0.3434 31 C16 -0.5240 -0.9106 7.5473 C.3 1 <0> 0.0923 32 O6 0.1798 -2.1150 7.2373 O.3 1 <0> -0.5607 33 O7 -1.4626 1.7498 7.0918 O.3 1 <0> -0.5258 34 O8 -3.9722 2.2020 5.9343 O.3 1 <0> -0.5497 35 O9 -1.5108 2.3965 4.6123 O.3 1 <0> -0.5240 36 O10 1.3462 0.5704 -1.9568 O.3 1 <0> -0.5631 37 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0598 38 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0509 39 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0510 40 H14 2.0788 -2.2969 -1.3200 H 1 <0> 0.0822 41 H15 2.8448 -0.8674 -0.5510 H 1 <0> 0.0767 42 H16 2.7080 -2.3928 3.7785 H 1 <0> 0.1733 43 H17 0.1891 -0.0971 7.6808 H 1 <0> 0.0673 44 H18 -1.0936 -1.0489 8.4663 H 1 <0> 0.0565 45 H19 0.8046 -2.3926 7.9211 H 1 <0> 0.3808 46 H20 -1.9314 2.5582 7.3402 H 1 <0> 0.3803 47 H21 -4.5658 2.4982 5.2308 H 1 <0> 0.3838 48 H22 -0.9320 2.6135 3.8686 H 1 <0> 0.3824 49 H23 1.8495 0.3079 -2.7397 H 1 <0> 0.3746 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 19 1 22 13 14 1 23 14 15 2 24 14 42 1 25 15 16 1 26 16 17 2 27 16 18 1 28 19 20 1 29 20 21 1 30 20 30 1 31 20 22 1 32 22 23 1 33 22 24 1 34 22 35 1 35 24 25 1 36 24 26 1 37 24 34 1 38 26 27 1 39 26 28 1 40 26 33 1 41 28 29 1 42 28 30 1 43 28 31 1 44 31 32 1 45 31 43 1 46 31 44 1 47 32 45 1 48 33 46 1 49 34 47 1 50 35 48 1 51 36 49 1 @MOLECULE ZINC21983366 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0480 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0855 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1135 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0624 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1007 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0364 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1346 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> 0.2774 9 O1 -3.1946 -3.1173 -1.1270 O.2 1 <0> -0.4510 10 C6 -3.7750 -2.4302 1.0372 C.2 1 <0> 0.4769 11 O2 -4.9166 -2.8521 0.9456 O.co2 1 <0> -0.6544 12 O3 -3.4061 -1.8866 2.0658 O.co2 1 <0> -0.6563 13 O4 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5465 14 O5 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5310 15 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5450 16 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5673 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0536 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0584 19 H6 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3724 20 H7 -1.9133 -0.1959 1.8244 H 1 <0> 0.3850 21 H8 0.1188 -0.2046 2.0138 H 1 <0> 0.3715 22 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3754 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC03869664 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0962 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1043 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0692 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0947 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0817 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0823 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0789 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0513 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0695 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2903 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0517 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3559 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.7267 14 P1 2.8948 -2.4497 2.6932 P.3 1 <0> 2.1131 15 O3 3.4109 -3.4825 1.6342 O.2 1 <0> -1.1825 16 O4 3.6034 -1.0710 2.4666 O.3 1 <0> -1.1678 17 O5 3.2189 -2.9729 4.1340 O.3 1 <0> -1.1601 18 O6 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5533 19 O7 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5591 20 O8 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5616 21 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5497 22 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0621 23 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0502 24 H8 -1.1142 -2.3060 3.2147 H 1 <0> 0.3917 25 H9 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3795 26 H10 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3802 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3696 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 16 1 23 14 17 1 24 18 24 1 25 19 25 1 26 20 26 1 27 21 27 1 @MOLECULE ZINC03869836 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3655 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5921 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5101 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1075 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3055 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5617 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4727 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2686 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4636 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3094 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1164 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1969 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0838 14 H2 -1.2187 -5.1017 -0.9498 H 1 <0> 0.0871 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0907 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1098 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3546 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.0697 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.5634 20 O3 -0.0085 -5.6939 -2.5369 O.3 1 <0> -0.5488 21 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8163 22 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2060 23 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2234 24 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.1044 25 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0994 26 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0540 27 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0671 28 H10 0.7376 -7.5872 2.2772 H 1 <0> 0.3845 29 H11 -0.5612 -5.3719 -3.2621 H 1 <0> 0.3913 30 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4113 31 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4196 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 25 1 21 13 14 1 22 13 15 1 23 13 20 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC01576202 25 24 0 0 0 SMALL USER_CHARGES 2-amino-5-(carboxymethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1132 2 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1523 3 C3 0.6858 5.6686 -2.7740 C.2 1 <0> 0.5012 4 O1 0.5769 4.8925 -3.6996 O.2 1 <0> -0.5467 5 N1 0.5918 6.9952 -2.9923 N.am 1 <0> -0.7028 6 C4 0.3581 7.4998 -4.3477 C.3 1 <0> 0.0740 7 C5 0.2944 9.0052 -4.3193 C.2 1 <0> 0.4590 8 O2 0.4302 9.5960 -3.2741 O.co2 1 <0> -0.6380 9 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.0161 10 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1395 11 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4600 12 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6200 13 H2 1.8055 3.3043 -2.0598 H 1 <0> 0.0908 14 H3 0.0485 3.2247 -1.7864 H 1 <0> 0.1191 15 H4 0.1116 5.4665 -0.7286 H 1 <0> 0.1048 16 H5 1.8686 5.5461 -1.0019 H 1 <0> 0.0811 17 H6 0.6789 7.6160 -2.2520 H 1 <0> 0.4069 18 H7 1.1727 7.1828 -4.9989 H 1 <0> 0.0745 19 H8 -0.5843 7.1033 -4.7255 H 1 <0> 0.0753 20 H9 2.7179 3.2500 1.4264 H 1 <0> 0.4309 21 H10 3.2870 3.1816 -0.1348 H 1 <0> 0.4348 22 O4 0.0867 9.6897 -5.4551 O.co2 1 <0> -0.7534 23 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7035 24 N2 2.5562 3.5557 0.4682 N.4 1 <0> -0.6271 25 H11 2.5863 4.5814 0.4342 H 1 <0> 0.4210 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 17 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 2 16 7 22 1 17 9 10 1 18 9 11 1 19 9 24 1 20 11 12 2 21 11 23 1 22 20 24 1 23 21 24 1 24 24 25 1 @MOLECULE ZINC03869838 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3071 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.1960 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5352 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6573 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5216 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6169 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5031 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8154 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2927 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1112 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1985 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0872 13 H2 6.0965 3.1131 0.8604 H 1 <0> 0.0813 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0952 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1064 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3458 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.0706 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.5617 19 O4 6.7901 1.2717 1.5401 O.3 1 <0> -0.5469 20 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1565 21 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1750 22 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4149 23 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4135 24 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0945 25 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1105 26 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0505 27 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0642 28 H12 7.1792 2.6087 -3.4976 H 1 <0> 0.3811 29 H13 6.7945 1.4647 2.4876 H 1 <0> 0.3873 @BOND 1 1 7 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 22 1 13 8 23 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 19 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @MOLECULE ZINC08738281 45 46 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.7293 1.5795 1.2665 C.3 1 <0> 0.0861 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1041 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1112 4 C3 -0.7519 1.5932 -1.2329 C.3 1 <0> 0.0866 5 H2 -1.7608 1.1811 -1.2498 H 1 <0> 0.0827 6 C4 0.0050 1.1455 -2.4871 C.3 1 <0> 0.0898 7 H3 -0.4843 1.5493 -3.3735 H 1 <0> 0.0655 8 C5 1.4440 1.6654 -2.4145 C.3 1 <0> 0.0609 9 H4 1.4379 2.7554 -2.4126 H 1 <0> 0.0901 10 C6 2.0984 1.1552 -1.1279 C.3 1 <0> 0.2081 11 H5 3.1086 1.5571 -1.0498 H 1 <0> 0.0969 12 O1 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3690 13 O2 2.1542 -0.2724 -1.1551 O.3 1 <0> -0.3251 14 C7 2.8496 -0.8481 -0.0474 C.3 1 <0> 0.0710 15 H6 2.8093 -0.1891 0.8198 H 1 <0> 0.1023 16 C8 4.3163 -1.1769 -0.4256 C.3 1 <0> 0.0575 17 H7 4.9294 -1.2813 0.4696 H 1 <0> 0.0902 18 O3 4.2106 -2.4386 -1.1195 O.3 1 <0> -0.3470 19 C9 3.2386 -3.2265 -0.4118 C.3 1 <0> 0.2433 20 C10 2.2816 -2.2470 0.2949 C.3 1 <0> 0.1057 21 H8 2.2951 -2.4110 1.3724 H 1 <0> 0.0961 22 O4 0.9548 -2.3871 -0.2171 O.3 1 <0> -0.5185 23 C11 2.4565 -4.0997 -1.3951 C.3 1 <0> 0.0665 24 O5 3.3518 -5.0041 -2.0452 O.3 1 <0> -0.5672 25 O6 3.8922 -4.0504 0.5557 O.3 1 <0> -0.5632 26 C12 4.8888 -0.1002 -1.3497 C.3 1 <0> 0.0841 27 O7 6.2727 -0.3642 -1.5888 O.3 1 <0> -0.5631 28 O8 2.1801 1.1928 -3.5445 O.3 1 <0> -0.5496 29 O9 0.0153 -0.2818 -2.5552 O.3 1 <0> -0.5288 30 O10 -0.8181 3.0203 -1.1991 O.3 1 <0> -0.5481 31 O11 -0.1086 1.0118 2.4217 O.3 1 <0> -0.5675 32 H9 -0.6666 2.6665 1.3175 H 1 <0> 0.0617 33 H10 -1.7759 1.2772 1.2308 H 1 <0> 0.0595 34 H11 0.5501 -3.2454 -0.0312 H 1 <0> 0.3765 35 H12 1.6976 -4.6653 -0.8545 H 1 <0> 0.0609 36 H13 1.9754 -3.4662 -2.1403 H 1 <0> 0.0764 37 H14 2.9235 -5.5901 -2.6842 H 1 <0> 0.3851 38 H15 4.5094 -4.6901 0.1749 H 1 <0> 0.3940 39 H16 4.3484 -0.1090 -2.2963 H 1 <0> 0.0660 40 H17 4.7814 0.8771 -0.8791 H 1 <0> 0.0550 41 H18 6.7017 0.2802 -2.1682 H 1 <0> 0.3821 42 H19 3.1032 1.4805 -3.5609 H 1 <0> 0.3822 43 H20 0.4849 -0.6356 -3.3230 H 1 <0> 0.3873 44 H21 -1.2743 3.4109 -1.9569 H 1 <0> 0.3807 45 H22 -0.5123 1.2819 3.2578 H 1 <0> 0.3811 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 20 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 19 20 1 29 19 23 1 30 19 25 1 31 20 21 1 32 20 22 1 33 22 34 1 34 23 24 1 35 23 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC03869839 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2278 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4214 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1422 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5956 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5047 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6568 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4203 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6582 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5837 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3120 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4526 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3048 13 H2 -0.9679 -1.7815 0.5981 H 1 <0> 0.1145 14 C7 -1.5740 -1.2649 -1.4381 C.3 1 <0> -0.1957 15 C8 -3.0757 -1.6040 -1.2748 C.3 1 <0> 0.0828 16 H3 -3.2159 -2.6812 -1.1843 H 1 <0> 0.0875 17 C9 -3.4830 -0.8955 0.0316 C.3 1 <0> 0.0901 18 H4 -3.8014 -1.6322 0.7691 H 1 <0> 0.0973 19 O2 -2.3261 -0.1910 0.5171 O.3 1 <0> -0.3543 20 C10 -4.6205 0.0899 -0.2438 C.3 1 <0> 0.0892 21 O3 -5.0696 0.6558 0.9892 O.3 1 <0> -0.5719 22 O4 -3.8265 -1.0941 -2.3785 O.3 1 <0> -0.5522 23 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8176 24 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2226 25 H6 -1.4371 -0.4209 -2.1140 H 1 <0> 0.0992 26 H7 -1.0145 -2.1338 -1.7847 H 1 <0> 0.1006 27 H8 -4.2626 0.8841 -0.8990 H 1 <0> 0.0602 28 H9 -5.4463 -0.4338 -0.7253 H 1 <0> 0.0705 29 H10 -5.7917 1.2913 0.8904 H 1 <0> 0.3841 30 H11 -3.5699 -1.4653 -3.2338 H 1 <0> 0.3881 31 H12 4.7979 -2.9845 -0.0598 H 1 <0> 0.4182 32 H13 3.2805 -3.7056 -0.0492 H 1 <0> 0.4293 @BOND 1 1 11 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 23 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC45789140 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0525 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1537 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0531 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0532 5 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1263 6 H4 -0.7436 2.6691 1.2728 H 1 <0> 0.0612 7 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.0610 8 C3 0.0111 1.0724 2.5063 C.3 1 <0> -0.1204 9 C4 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1179 10 C5 0.0350 1.0590 5.0047 C.3 1 <0> -0.1470 11 C6 -0.6811 1.5524 6.2635 C.3 1 <0> 0.1364 12 H6 -0.7745 2.6378 6.2265 H 1 <0> 0.1007 13 C7 0.1142 1.1578 7.4812 C.2 1 <0> -0.1899 14 C8 0.5770 2.0967 8.3090 C.2 1 <0> -0.1068 15 C9 1.3489 1.7137 9.4908 C.2 1 <0> -0.1332 16 C10 1.8185 2.6664 10.3308 C.2 1 <0> -0.1031 17 C11 1.5628 4.0303 10.0656 C.2 1 <0> -0.1410 18 C12 2.0324 4.9830 10.9055 C.2 1 <0> -0.0938 19 C13 1.7677 6.3950 10.6309 C.2 1 <0> -0.1391 20 C14 2.2306 7.3339 11.4588 C.2 1 <0> -0.1511 21 C15 1.9579 8.7888 11.1758 C.3 1 <0> 0.0997 22 H7 2.8975 9.3010 10.9688 H 1 <0> 0.1183 23 C16 1.2861 9.4278 12.3929 C.3 1 <0> 0.0810 24 H8 1.9785 9.4226 13.2346 H 1 <0> 0.1071 25 C17 0.8965 10.8699 12.0619 C.3 1 <0> -0.1458 26 C18 0.3388 11.5480 13.3149 C.3 1 <0> -0.0889 27 C19 -0.0507 12.9901 12.9838 C.3 1 <0> -0.1836 28 C20 -0.6000 13.6580 14.2180 C.2 1 <0> 0.4874 29 O1 -0.6732 13.0380 15.2653 O.co2 1 <0> -0.6986 30 O2 -0.9713 14.8183 14.1692 O.co2 1 <0> -0.7098 31 O3 0.1145 8.6846 12.7353 O.3 1 <0> -0.5492 32 O4 1.0949 8.9000 10.0423 O.3 1 <0> -0.5519 33 O5 -1.9818 0.9645 6.3329 O.3 1 <0> -0.5554 34 H9 0.0259 -0.0175 2.5003 H 1 <0> 0.0595 35 H10 1.0337 1.4497 2.4986 H 1 <0> 0.0601 36 H11 -0.7198 2.6557 3.7711 H 1 <0> 0.0619 37 H12 -1.7276 1.1885 3.7729 H 1 <0> 0.0686 38 H13 0.0498 -0.0309 4.9987 H 1 <0> 0.0655 39 H14 1.0576 1.4363 4.9969 H 1 <0> 0.0724 40 H15 0.3096 0.1151 7.6839 H 1 <0> 0.1128 41 H16 0.3816 3.1393 8.1062 H 1 <0> 0.1179 42 H17 1.5443 0.6711 9.6936 H 1 <0> 0.1164 43 H18 2.3884 2.3836 11.2035 H 1 <0> 0.1167 44 H19 0.9929 4.3131 9.1929 H 1 <0> 0.1169 45 H20 2.6024 4.7002 11.7782 H 1 <0> 0.1143 46 H21 1.1978 6.6778 9.7583 H 1 <0> 0.1207 47 H22 2.8005 7.0511 12.3314 H 1 <0> 0.1198 48 H23 1.7756 11.4133 11.7154 H 1 <0> 0.0655 49 H24 0.1373 10.8708 11.2798 H 1 <0> 0.0654 50 H25 -0.5403 11.0046 13.6613 H 1 <0> 0.0647 51 H26 1.0981 11.5471 14.0969 H 1 <0> 0.0565 52 H27 0.8284 13.5335 12.6374 H 1 <0> 0.0534 53 H28 -0.8100 12.9909 12.2018 H 1 <0> 0.0539 54 H29 -0.5471 8.6469 12.0311 H 1 <0> 0.3666 55 H30 0.2383 8.4660 10.1560 H 1 <0> 0.3716 56 H31 -1.9752 -0.0018 6.3686 H 1 <0> 0.3735 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 9 8 34 1 10 8 35 1 11 9 10 1 12 9 36 1 13 9 37 1 14 10 11 1 15 10 38 1 16 10 39 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 2 21 13 40 1 22 14 15 1 23 14 41 1 24 15 16 2 25 15 42 1 26 16 17 1 27 16 43 1 28 17 18 2 29 17 44 1 30 18 19 1 31 18 45 1 32 19 20 2 33 19 46 1 34 20 21 1 35 20 47 1 36 21 22 1 37 21 23 1 38 21 32 1 39 23 24 1 40 23 25 1 41 23 31 1 42 25 26 1 43 25 48 1 44 25 49 1 45 26 27 1 46 26 50 1 47 26 51 1 48 27 28 1 49 27 52 1 50 27 53 1 51 28 29 2 52 28 30 1 53 31 54 1 54 32 55 1 55 33 56 1 @MOLECULE ZINC03869939 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0836 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1187 3 H1 0.6043 -0.3644 0.8360 H 1 <0> 0.1069 4 C3 -1.4274 -0.5354 0.1366 C.3 1 <0> 0.0789 5 H2 -1.8490 -0.2084 1.0872 H 1 <0> 0.1013 6 C4 -1.4069 -2.0665 0.0862 C.3 1 <0> 0.0866 7 H3 -2.4246 -2.4482 0.1689 H 1 <0> 0.0892 8 C5 -0.7985 -2.5106 -1.2502 C.3 1 <0> 0.0338 9 H4 -1.4699 -2.2438 -2.0663 H 1 <0> 0.1128 10 C6 0.5265 -1.8019 -1.4274 C.2 1 <0> 0.4650 11 O1 1.5218 -2.4132 -1.7365 O.2 1 <0> -0.4395 12 O2 0.5656 -0.4678 -1.2300 O.3 1 <0> -0.3479 13 O3 -0.5918 -3.9245 -1.2391 O.3 1 <0> -0.5425 14 O4 -0.6175 -2.5705 1.1654 O.3 1 <0> -0.5529 15 O5 -2.2258 -0.0332 -0.9369 O.3 1 <0> -0.5431 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5661 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0704 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0718 19 H7 -0.2085 -4.2723 -2.0559 H 1 <0> 0.3985 20 H8 -0.5611 -3.5354 1.1944 H 1 <0> 0.3997 21 H9 -3.1459 -0.3300 -0.9151 H 1 <0> 0.3883 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3863 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC25669369 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0858 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1157 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0560 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1339 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0372 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1362 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.2818 9 O1 -3.3539 -2.9406 -1.0102 O.2 1 <0> -0.4451 10 C6 -3.6035 -2.6184 1.2978 C.2 1 <0> 0.4691 11 O2 -4.7515 -3.0326 1.3070 O.co2 1 <0> -0.6494 12 O3 -3.0816 -2.2438 2.3354 O.co2 1 <0> -0.6666 13 O4 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5317 14 O5 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5491 15 O6 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5297 16 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5667 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0536 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 19 H6 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3631 20 H7 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3645 21 H8 0.0804 -0.1829 -2.0137 H 1 <0> 0.3604 22 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC30730324 22 22 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0771 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1126 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1602 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0252 5 H2 -1.8605 -0.2319 -1.0675 H 1 <0> 0.1853 6 C4 -1.4319 -2.0465 0.0017 C.2 1 <0> 0.4249 7 O1 -0.8669 -2.8498 -0.7010 O.2 1 <0> -0.2659 8 C5 -2.3157 -2.3119 1.2116 C.3 1 <0> -0.0175 9 C6 -3.0485 -0.9967 1.4082 C.2 1 <0> 0.5108 10 O2 -2.2235 -0.0291 0.9665 O.3 1 <0> -0.2850 11 O3 -4.1551 -0.8479 1.8697 O.2 1 <0> -0.3255 12 O4 -3.2398 -3.3671 0.9383 O.3 1 <0> -0.2673 13 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5317 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.6877 15 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.0605 16 O7 0.9548 4.2935 -1.1940 O.2 1 <0> -0.6617 17 O8 1.1965 4.2306 1.3521 O.3 1 <0> -0.6503 18 O9 3.2264 3.7760 -0.1372 O.3 1 <0> -0.6205 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0931 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0905 21 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3892 22 H6 -1.7092 -2.5480 2.0859 H 1 <0> 0.1838 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 1 12 6 7 2 13 8 9 1 14 8 12 1 15 8 22 1 16 9 10 1 17 9 11 2 18 13 21 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 @MOLECULE ZINC01571045 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3496 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5975 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5020 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1069 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3100 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5372 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4633 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2757 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4744 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3124 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1243 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0344 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0850 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0493 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0892 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0881 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1085 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3394 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1340 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7549 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.1295 22 O3 -0.4230 -7.4429 3.6794 O.2 1 <0> -1.1879 23 O4 0.2681 -9.3654 2.1395 O.3 1 <0> -1.1887 24 O5 1.9950 -8.2788 3.6830 O.3 1 <0> -1.1679 25 O6 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5251 26 O7 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5307 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8242 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2008 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2266 30 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0523 31 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0509 32 H9 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3746 33 H10 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3783 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4056 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4170 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 32 1 35 26 33 1 36 27 34 1 37 27 35 1 @MOLECULE ZINC21983366 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0447 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0899 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1090 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0582 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1277 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0372 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1417 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.2820 9 O1 -3.1033 -3.0374 -1.4353 O.2 1 <0> -0.4450 10 C6 -3.8134 -2.5358 0.7412 C.2 1 <0> 0.4700 11 O2 -4.9428 -2.9569 0.5499 O.co2 1 <0> -0.6487 12 O3 -3.5098 -2.0763 1.8303 O.co2 1 <0> -0.6663 13 O4 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5466 14 O5 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5478 15 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5429 16 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5664 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0625 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0511 19 H6 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3677 20 H7 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3700 21 H8 0.1188 -0.2046 2.0138 H 1 <0> 0.3766 22 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC03870056 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2137 0.8229 0.1716 C.3 1 <0> -0.1577 2 C2 -0.0128 -0.6895 0.2210 C.3 1 <0> -0.0852 3 H1 -1.0820 -0.8953 0.2708 H 1 <0> 0.0758 4 C3 0.6763 -1.2682 1.4584 C.3 1 <0> -0.1089 5 C4 0.0071 -0.7174 2.7192 C.3 1 <0> -0.0991 6 C5 0.6858 -1.2874 3.9380 C.2 1 <0> -0.1646 7 C6 1.1307 -0.4868 4.8746 C.2 1 <0> -0.1368 8 C7 0.7976 0.9822 4.8309 C.3 1 <0> -0.1275 9 C8 1.9756 -1.0349 5.9957 C.3 1 <0> -0.1178 10 C9 0.5729 -1.3344 -1.0378 C.3 1 <0> -0.0715 11 H2 1.6413 -1.1488 -1.0960 H 1 <0> 0.0715 12 C10 0.2721 -2.8569 -1.0455 C.3 1 <0> -0.1190 13 C11 -0.4870 -3.1442 -2.3742 C.3 1 <0> -0.1112 14 C12 -0.0227 -1.9803 -3.2629 C.3 1 <0> -0.0248 15 C13 -0.1395 -0.7927 -2.2796 C.3 1 <0> -0.0423 16 C14 0.4648 0.4149 -2.9576 C.3 1 <0> -0.1083 17 C15 -0.3541 0.7299 -4.2071 C.3 1 <0> -0.0764 18 C16 -0.9883 -0.4625 -4.8798 C.2 1 <0> -0.1044 19 C17 -0.8618 -1.6993 -4.4728 C.2 1 <0> -0.0944 20 C18 -1.4941 -2.8939 -5.1414 C.3 1 <0> -0.0799 21 C19 -2.5385 -2.5038 -6.1862 C.3 1 <0> -0.1121 22 C20 -1.9461 -1.3461 -6.9897 C.3 1 <0> -0.0566 23 H3 -0.8918 -1.6459 -7.2215 H 1 <0> 0.0614 24 C21 -1.8508 -0.1323 -6.0916 C.3 1 <0> -0.0099 25 C22 -1.2451 1.0451 -6.8524 C.3 1 <0> -0.1035 26 C23 -2.0946 1.3421 -8.0887 C.3 1 <0> -0.1505 27 C24 -2.1259 0.1376 -9.0187 C.3 1 <0> 0.1186 28 H4 -1.1175 -0.0458 -9.4057 H 1 <0> 0.0484 29 C25 -2.6255 -1.1298 -8.3227 C.3 1 <0> -0.0380 30 C26 -4.1497 -1.1031 -8.2115 C.3 1 <0> -0.1358 31 C27 -2.2570 -2.3168 -9.2471 C.3 1 <0> -0.1467 32 O1 -2.9859 0.4255 -10.1296 O.3 1 <0> -0.5656 33 C28 -3.2172 0.2906 -5.5475 C.3 1 <0> -0.1458 34 C29 -1.6065 -0.5135 -1.9206 C.3 1 <0> -0.1495 35 C30 1.4265 -2.2262 -3.6853 C.3 1 <0> -0.1336 36 H5 1.2829 1.0287 0.1218 H 1 <0> 0.0521 37 H6 -0.2772 1.2352 -0.7099 H 1 <0> 0.0657 38 H7 -0.2033 1.2821 1.0679 H 1 <0> 0.0523 39 H8 0.5910 -2.3548 1.4469 H 1 <0> 0.0625 40 H9 1.7292 -0.9863 1.4532 H 1 <0> 0.0594 41 H10 0.0924 0.3692 2.7307 H 1 <0> 0.0773 42 H11 -1.0458 -0.9993 2.7244 H 1 <0> 0.0653 43 H12 0.8053 -2.3560 4.0393 H 1 <0> 0.1059 44 H13 0.1000 1.1726 4.0153 H 1 <0> 0.0704 45 H14 0.3422 1.2798 5.7755 H 1 <0> 0.0645 46 H15 1.7098 1.5570 4.6705 H 1 <0> 0.0624 47 H16 3.0273 -0.9913 5.7128 H 1 <0> 0.0663 48 H17 1.8162 -0.4401 6.8950 H 1 <0> 0.0602 49 H18 1.6943 -2.0699 6.1901 H 1 <0> 0.0609 50 H19 1.1996 -3.4248 -1.0099 H 1 <0> 0.0617 51 H20 -0.3591 -3.1160 -0.1957 H 1 <0> 0.0641 52 H21 -0.1541 -4.0936 -2.8002 H 1 <0> 0.0600 53 H22 -1.5605 -3.1446 -2.2305 H 1 <0> 0.0703 54 H23 0.4022 1.2769 -2.2735 H 1 <0> 0.0641 55 H24 1.5111 0.2719 -3.2079 H 1 <0> 0.0654 56 H25 -1.1299 1.4501 -3.9473 H 1 <0> 0.0668 57 H26 0.3122 1.2148 -4.9293 H 1 <0> 0.0643 58 H27 -0.7132 -3.4792 -5.6295 H 1 <0> 0.0661 59 H28 -1.9730 -3.5144 -4.3834 H 1 <0> 0.0692 60 H29 -2.7196 -3.3657 -6.8368 H 1 <0> 0.0650 61 H30 -3.4684 -2.2354 -5.6981 H 1 <0> 0.0701 62 H31 -1.2235 1.9255 -6.2073 H 1 <0> 0.0686 63 H32 -0.2276 0.7967 -7.1564 H 1 <0> 0.0623 64 H33 -3.1007 1.6366 -7.8076 H 1 <0> 0.0753 65 H34 -1.6375 2.1872 -8.6256 H 1 <0> 0.0580 66 H35 -4.4582 -0.2160 -7.6583 H 1 <0> 0.0570 67 H36 -4.5865 -1.0789 -9.2098 H 1 <0> 0.0622 68 H37 -4.4914 -1.9954 -7.6869 H 1 <0> 0.0518 69 H38 -2.6003 -3.2481 -8.7967 H 1 <0> 0.0557 70 H39 -2.7359 -2.1841 -10.2172 H 1 <0> 0.0613 71 H40 -1.1755 -2.3534 -9.3777 H 1 <0> 0.0492 72 H41 -2.7082 1.1886 -10.6545 H 1 <0> 0.3744 73 H42 -3.0858 1.0856 -4.8135 H 1 <0> 0.0527 74 H43 -3.8387 0.6518 -6.3669 H 1 <0> 0.0627 75 H44 -3.7004 -0.5643 -5.0746 H 1 <0> 0.0582 76 H45 -1.6511 0.2410 -1.1352 H 1 <0> 0.0624 77 H46 -2.1339 -0.1510 -2.8030 H 1 <0> 0.0589 78 H47 -2.0757 -1.4323 -1.5688 H 1 <0> 0.0544 79 H48 1.4849 -3.1485 -4.2633 H 1 <0> 0.0523 80 H49 1.7736 -1.3924 -4.2955 H 1 <0> 0.0545 81 H50 2.0538 -2.3131 -2.7981 H 1 <0> 0.0579 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 43 1 16 7 8 1 17 7 9 1 18 8 44 1 19 8 45 1 20 8 46 1 21 9 47 1 22 9 48 1 23 9 49 1 24 10 11 1 25 10 15 1 26 10 12 1 27 12 13 1 28 12 50 1 29 12 51 1 30 13 14 1 31 13 52 1 32 13 53 1 33 14 19 1 34 14 15 1 35 14 35 1 36 15 16 1 37 15 34 1 38 16 17 1 39 16 54 1 40 16 55 1 41 17 18 1 42 17 56 1 43 17 57 1 44 18 24 1 45 18 19 2 46 19 20 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 1 51 21 60 1 52 21 61 1 53 22 23 1 54 22 29 1 55 22 24 1 56 24 25 1 57 24 33 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 29 1 66 27 32 1 67 29 30 1 68 29 31 1 69 30 66 1 70 30 67 1 71 30 68 1 72 31 69 1 73 31 70 1 74 31 71 1 75 32 72 1 76 33 73 1 77 33 74 1 78 33 75 1 79 34 76 1 80 34 77 1 81 34 78 1 82 35 79 1 83 35 80 1 84 35 81 1 @MOLECULE ZINC03870075 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8209 1.4979 -1.0874 C.3 1 <0> -0.1705 2 C2 -0.8005 -0.0089 -1.0957 C.2 1 <0> 0.5186 3 O1 -0.4643 -0.6053 -2.0968 O.2 1 <0> -0.5424 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6901 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1366 6 H1 -0.3504 -2.5086 -0.6685 H 1 <0> 0.1093 7 C4 -2.4912 -2.6863 -0.4794 C.3 1 <0> 0.1007 8 H2 -2.4607 -3.7745 -0.5329 H 1 <0> 0.0788 9 C5 -3.5762 -2.2522 0.5109 C.3 1 <0> 0.0472 10 H3 -4.5357 -2.6700 0.2062 H 1 <0> 0.0736 11 C6 -3.2156 -2.7644 1.9078 C.3 1 <0> 0.0702 12 H4 -3.1914 -3.8541 1.9004 H 1 <0> 0.0787 13 O2 -1.9310 -2.2617 2.2811 O.3 1 <0> -0.3866 14 C7 -0.8680 -2.6744 1.4176 C.3 1 <0> 0.2657 15 H5 -0.8132 -3.7629 1.4037 H 1 <0> 0.0679 16 O3 0.3694 -2.1407 1.8930 O.3 1 <0> -0.5302 17 C8 -4.2637 -2.2842 2.9137 C.3 1 <0> 0.0812 18 O4 -3.9925 -2.8571 4.1944 O.3 1 <0> -0.5626 19 O5 -3.6612 -0.8259 0.5312 O.3 1 <0> -0.5330 20 O6 -2.7807 -2.1521 -1.7728 O.3 1 <0> -0.5258 21 H6 -0.5049 1.8709 -2.0616 H 1 <0> 0.0880 22 H7 -1.8317 1.8464 -0.8753 H 1 <0> 0.0855 23 H8 -0.1409 1.8663 -0.3193 H 1 <0> 0.0830 24 H9 -1.4247 -0.2168 0.8100 H 1 <0> 0.4059 25 H10 0.6033 -2.4262 2.7868 H 1 <0> 0.3922 26 H11 -4.2261 -1.1973 2.9866 H 1 <0> 0.0598 27 H12 -5.2549 -2.5919 2.5805 H 1 <0> 0.0652 28 H13 -4.6190 -2.5955 4.8829 H 1 <0> 0.3854 29 H14 -4.3299 -0.4803 1.1383 H 1 <0> 0.3721 30 H15 -3.6263 -2.4452 -2.1392 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC17721961 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1659 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0705 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1262 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3954 5 O1 0.1069 -0.9762 2.1520 O.2 1 <0> -0.5057 6 C4 2.1344 -0.4218 1.2869 C.2 1 <0> -0.1894 7 N1 2.7671 0.0971 0.2716 N.2 1 <0> -0.2645 8 C5 4.0967 0.2050 0.2688 C.2 1 <0> -0.2390 9 C6 4.8680 -0.2682 1.4341 C.2 1 <0> 0.4330 10 N2 6.2508 -0.1356 1.3975 N.pl3 1 <0> -0.6955 11 C7 6.8176 0.0184 0.1363 C.2 1 <0> 0.6407 12 N3 6.1488 0.8507 -0.7522 N.pl3 1 <0> -0.6583 13 C8 4.7821 0.7507 -0.8230 C.2 1 <0> 0.5610 14 O2 4.1163 1.1675 -1.9163 O.3 1 <0> -0.6054 15 N4 7.9216 -0.5879 -0.1949 N.2 1 <0> -0.7397 16 N5 4.2637 -0.7889 2.4553 N.2 1 <0> -0.6190 17 C9 2.8152 -0.9297 2.5187 C.3 1 <0> 0.1405 18 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5582 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0816 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0642 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0496 22 H5 8.3694 -1.1637 0.4445 H 1 <0> 0.3508 23 H6 2.4416 -0.3774 3.3810 H 1 <0> 0.0574 24 H7 2.5721 -1.9846 2.6461 H 1 <0> 0.0589 25 H8 -1.8531 -0.2245 0.7836 H 1 <0> 0.3729 26 H9 6.6330 1.4835 -1.3054 H 1 <0> 0.4219 27 H10 6.7894 -0.1494 2.2041 H 1 <0> 0.4160 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 2 9 4 6 1 10 6 17 1 11 6 7 2 12 7 8 1 13 8 13 2 14 8 9 1 15 9 10 1 16 9 16 2 17 10 11 1 18 10 27 1 19 11 12 1 20 11 15 2 21 12 13 1 22 12 26 1 23 13 14 1 24 15 22 1 25 16 17 1 26 17 23 1 27 17 24 1 28 18 25 1 @MOLECULE ZINC03870076 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8796 1.4972 -1.1050 C.3 1 <0> -0.1715 2 C2 -0.8592 -0.0096 -1.1133 C.2 1 <0> 0.5149 3 O1 -0.5758 -0.6066 -2.1302 O.2 1 <0> -0.5540 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6901 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1415 6 H1 -0.3504 -2.5086 -0.6685 H 1 <0> 0.1104 7 C4 -2.4912 -2.6863 -0.4794 C.3 1 <0> 0.0998 8 H2 -2.7128 -2.2776 -1.4653 H 1 <0> 0.0847 9 C5 -3.5762 -2.2522 0.5109 C.3 1 <0> 0.0484 10 H3 -4.5357 -2.6700 0.2062 H 1 <0> 0.0743 11 C6 -3.2156 -2.7644 1.9078 C.3 1 <0> 0.0743 12 H4 -3.1914 -3.8541 1.9004 H 1 <0> 0.0834 13 O2 -1.9310 -2.2617 2.2811 O.3 1 <0> -0.3894 14 C7 -0.8680 -2.6744 1.4176 C.3 1 <0> 0.2662 15 H5 -0.8132 -3.7629 1.4037 H 1 <0> 0.0752 16 O3 0.3694 -2.1407 1.8930 O.3 1 <0> -0.5357 17 C8 -4.2637 -2.2842 2.9137 C.3 1 <0> 0.0799 18 O4 -3.9925 -2.8571 4.1944 O.3 1 <0> -0.5615 19 O5 -3.6612 -0.8259 0.5312 O.3 1 <0> -0.5420 20 O6 -2.4505 -4.1129 -0.5515 O.3 1 <0> -0.5514 21 H6 -0.6153 1.8696 -2.0947 H 1 <0> 0.0910 22 H7 -1.8780 1.8456 -0.8404 H 1 <0> 0.0890 23 H8 -0.1603 1.8663 -0.3739 H 1 <0> 0.0875 24 H9 -1.3825 -0.2163 0.8227 H 1 <0> 0.4112 25 H10 0.6033 -2.4262 2.7868 H 1 <0> 0.3908 26 H11 -4.2261 -1.1973 2.9866 H 1 <0> 0.0581 27 H12 -5.2549 -2.5919 2.5805 H 1 <0> 0.0641 28 H13 -4.6190 -2.5955 4.8829 H 1 <0> 0.3845 29 H14 -4.3299 -0.4803 1.1383 H 1 <0> 0.3787 30 H15 -3.2776 -4.5154 -0.8497 H 1 <0> 0.3876 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC00160274 13 12 0 0 0 SMALL USER_CHARGES (E)-pent-2-enedioic acid @ATOM 1 C1 2.4744 5.1856 0.0063 C.3 1 <0> -0.1357 2 C2 2.4160 3.6797 -0.0012 C.2 1 <0> -0.0799 3 C3 1.2386 3.0595 0.0067 C.2 1 <0> -0.2235 4 C4 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4869 5 O1 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6461 6 C5 3.3193 5.6497 1.1646 C.2 1 <0> 0.4658 7 O2 3.8224 4.8407 1.9078 O.co2 1 <0> -0.6316 8 H1 2.9136 5.5368 -0.9275 H 1 <0> 0.0712 9 H2 1.4664 5.5878 0.1076 H 1 <0> 0.0660 10 H3 3.3296 3.1039 -0.0131 H 1 <0> 0.1127 11 H4 0.3249 3.6353 0.0185 H 1 <0> 0.0926 12 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7881 13 O4 3.5130 6.9619 1.3708 O.co2 1 <0> -0.7905 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 12 1 11 6 7 2 12 6 13 1 @MOLECULE ZINC03870077 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1727 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5098 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5200 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7232 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1429 6 H1 -0.2840 -2.5145 0.5806 H 1 <0> 0.1209 7 C4 -2.4328 -2.6915 0.6181 C.3 1 <0> 0.1064 8 H2 -2.4933 -2.3841 1.6621 H 1 <0> 0.0876 9 C5 -2.4347 -4.2210 0.5334 C.3 1 <0> 0.0488 10 H3 -3.3784 -4.6060 0.9200 H 1 <0> 0.0795 11 C6 -2.2704 -4.6435 -0.9288 C.3 1 <0> 0.0721 12 H4 -3.1174 -4.2789 -1.5100 H 1 <0> 0.0827 13 O2 -1.0608 -4.0892 -1.4503 O.3 1 <0> -0.3862 14 C7 -1.0202 -2.6608 -1.4403 C.3 1 <0> 0.2627 15 H5 -1.8502 -2.2703 -2.0290 H 1 <0> 0.0582 16 O3 0.2151 -2.2139 -2.0028 O.3 1 <0> -0.5222 17 C8 -2.2113 -6.1699 -1.0153 C.3 1 <0> 0.0786 18 O4 -2.1752 -6.5682 -2.3872 O.3 1 <0> -0.5613 19 O5 -1.3530 -4.7435 1.3072 O.3 1 <0> -0.5454 20 O6 -3.5531 -2.1699 -0.0994 O.3 1 <0> -0.5536 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0927 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0869 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0863 24 H9 -2.0023 -0.2203 0.0200 H 1 <0> 0.4050 25 H10 0.3559 -2.4960 -2.9170 H 1 <0> 0.3824 26 H11 -1.3149 -6.5281 -0.5092 H 1 <0> 0.0592 27 H12 -3.0934 -6.5953 -0.5366 H 1 <0> 0.0645 28 H13 -2.1370 -7.5256 -2.5180 H 1 <0> 0.3845 29 H14 -1.2935 -5.7086 1.2988 H 1 <0> 0.3845 30 H15 -4.4093 -2.4669 0.2380 H 1 <0> 0.3885 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC03870174 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1519 0.7678 0.4256 C.3 1 <0> -0.2084 2 C2 0.0600 -0.0074 -0.0231 C.2 1 <0> 0.3663 3 O1 1.0553 -0.0210 0.6607 O.2 1 <0> -0.4562 4 C3 0.0300 -0.7635 -1.3216 C.3 1 <0> -0.1426 5 H1 -0.5463 -0.2395 -2.0736 H 1 <0> 0.0981 6 C4 1.4707 -1.0439 -1.8220 C.3 1 <0> -0.1212 7 C5 1.5285 -2.5623 -2.1601 C.3 1 <0> -0.1161 8 C6 0.0376 -2.9127 -2.3081 C.3 1 <0> -0.0718 9 H2 -0.3292 -2.4231 -3.2327 H 1 <0> 0.0712 10 C7 -0.5627 -2.1736 -1.0919 C.3 1 <0> -0.0367 11 C8 -2.0651 -2.2397 -1.1295 C.3 1 <0> -0.1058 12 C9 -2.5668 -3.6542 -1.4365 C.3 1 <0> -0.1084 13 C10 -1.4680 -4.7015 -1.3966 C.3 1 <0> -0.0698 14 H3 -1.0783 -4.7850 -0.3764 H 1 <0> 0.0770 15 C11 -0.3231 -4.3624 -2.3551 C.3 1 <0> -0.0660 16 H4 -0.6488 -4.6144 -3.3824 H 1 <0> 0.0684 17 C12 0.8534 -5.2826 -2.0060 C.3 1 <0> -0.0794 18 C13 0.3738 -6.7037 -2.1334 C.2 1 <0> -0.1619 19 C14 -0.8724 -7.0488 -2.0376 C.2 1 <0> -0.1008 20 C15 -1.9996 -6.0910 -1.7371 C.3 1 <0> -0.0131 21 C16 -2.9544 -6.0788 -2.9229 C.3 1 <0> -0.0999 22 C17 -2.5975 -7.1987 -3.9006 C.3 1 <0> -0.1089 23 C18 -2.4389 -8.5450 -3.2033 C.3 1 <0> 0.1121 24 H5 -2.2480 -9.3165 -3.9573 H 1 <0> 0.0503 25 C19 -1.2594 -8.5061 -2.2242 C.3 1 <0> -0.1211 26 O2 -3.6402 -8.8773 -2.5053 O.3 1 <0> -0.5623 27 C20 -2.7535 -6.6059 -0.5057 C.3 1 <0> -0.1455 28 C21 -0.0115 -2.6682 0.2443 C.3 1 <0> -0.1544 29 H6 -1.0945 1.7863 0.0415 H 1 <0> 0.0952 30 H7 -2.0527 0.2862 0.0451 H 1 <0> 0.0852 31 H8 -1.1852 0.7917 1.5148 H 1 <0> 0.0836 32 H9 1.6770 -0.4567 -2.7146 H 1 <0> 0.0663 33 H10 2.1904 -0.8102 -1.0390 H 1 <0> 0.0805 34 H11 2.0456 -2.7138 -3.1105 H 1 <0> 0.0644 35 H12 2.0061 -3.1275 -1.3712 H 1 <0> 0.0749 36 H13 -2.4740 -1.9132 -0.1624 H 1 <0> 0.0608 37 H14 -2.4458 -1.5464 -1.8943 H 1 <0> 0.0642 38 H15 -3.3491 -3.9146 -0.7123 H 1 <0> 0.0626 39 H16 -3.0336 -3.6509 -2.4300 H 1 <0> 0.0638 40 H17 1.6720 -5.1117 -2.7020 H 1 <0> 0.0721 41 H18 1.1814 -5.0985 -0.9874 H 1 <0> 0.0741 42 H19 1.1067 -7.4736 -2.3152 H 1 <0> 0.1010 43 H20 -3.9766 -6.2170 -2.5707 H 1 <0> 0.0702 44 H21 -2.8807 -5.1233 -3.4449 H 1 <0> 0.0655 45 H22 -3.3931 -7.2786 -4.6467 H 1 <0> 0.0639 46 H23 -1.6680 -6.9455 -4.4122 H 1 <0> 0.0736 47 H24 -0.4137 -9.0563 -2.6484 H 1 <0> 0.0706 48 H25 -1.5375 -8.9568 -1.2734 H 1 <0> 0.0814 49 H26 -3.6033 -9.7242 -2.0400 H 1 <0> 0.3757 50 H27 -3.5753 -5.9286 -0.2733 H 1 <0> 0.0544 51 H28 -3.1494 -7.6003 -0.7116 H 1 <0> 0.0707 52 H29 -2.0718 -6.6549 0.3435 H 1 <0> 0.0468 53 H30 -0.4090 -2.0530 1.0515 H 1 <0> 0.0514 54 H31 -0.3085 -3.7057 0.3982 H 1 <0> 0.0677 55 H32 1.0763 -2.5990 0.2366 H 1 <0> 0.0664 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 2 36 18 42 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 27 1 41 21 22 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 24 1 48 23 25 1 49 23 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC13515547 40 39 0 0 0 SMALL USER_CHARGES [(2S)-4-hydroxy-4-oxo-2-pentanoyloxy-butyl]-trimethyl-ammonium @ATOM 1 C1 -8.2548 0.2205 3.2571 C.3 1 <0> -0.1537 2 C2 -7.0740 -0.5913 2.7208 C.3 1 <0> -0.1240 3 C3 -5.9123 0.3506 2.3979 C.3 1 <0> -0.1099 4 C4 -4.7315 -0.4611 1.8616 C.3 1 <0> -0.1110 5 C5 -3.5873 0.4666 1.5435 C.2 1 <0> 0.4681 6 O1 -3.7043 1.6551 1.7269 O.2 1 <0> -0.4718 7 O2 -2.4382 -0.0274 1.0564 O.3 1 <0> -0.3596 8 C6 -1.3402 0.9067 0.8827 C.3 1 <0> 0.0763 9 H1 -1.7043 1.9249 1.0198 H 1 <0> 0.1158 10 C7 -0.2509 0.6112 1.9156 C.3 1 <0> -0.1720 11 C8 -0.7778 0.8995 3.2978 C.2 1 <0> 0.4571 12 O3 -1.9281 1.2374 3.4475 O.co2 1 <0> -0.6231 13 C9 -0.7615 0.7573 -0.5258 C.3 1 <0> -0.0116 14 N1 -1.7541 1.2028 -1.5128 N.4 1 <0> -0.2701 15 C10 -2.1895 2.5676 -1.1877 C.3 1 <0> -0.0613 16 C11 -1.1532 1.1867 -2.8532 C.3 1 <0> -0.0431 17 C12 -2.9123 0.2995 -1.4846 C.3 1 <0> -0.0482 18 H2 -7.9522 0.7477 4.1619 H 1 <0> 0.0576 19 H3 -8.5710 0.9427 2.5044 H 1 <0> 0.0533 20 H4 -9.0824 -0.4505 3.4872 H 1 <0> 0.0555 21 H5 -7.3766 -1.1184 1.8160 H 1 <0> 0.0607 22 H6 -6.7577 -1.3134 3.4736 H 1 <0> 0.0658 23 H7 -5.6097 0.8778 3.3026 H 1 <0> 0.0798 24 H8 -6.2285 1.0728 1.6451 H 1 <0> 0.0673 25 H9 -5.0341 -0.9883 0.9568 H 1 <0> 0.0956 26 H10 -4.4153 -1.1833 2.6143 H 1 <0> 0.1085 27 H11 0.0385 -0.4376 1.8485 H 1 <0> 0.0855 28 H12 0.6168 1.2408 1.7189 H 1 <0> 0.0897 29 H13 -0.5126 -0.2883 -0.7073 H 1 <0> 0.1377 30 H14 0.1383 1.3659 -0.6153 H 1 <0> 0.1431 31 H15 -1.3302 3.2378 -1.2087 H 1 <0> 0.1232 32 H16 -2.9261 2.8981 -1.9201 H 1 <0> 0.1212 33 H17 -2.6354 2.5795 -0.1932 H 1 <0> 0.1322 34 H18 -0.8301 0.1740 -3.0944 H 1 <0> 0.1201 35 H19 -1.8897 1.5172 -3.5855 H 1 <0> 0.1192 36 H20 -0.2938 1.8569 -2.8741 H 1 <0> 0.1200 37 H21 -3.4703 0.4530 -0.5609 H 1 <0> 0.1181 38 H22 -3.5573 0.5090 -2.3379 H 1 <0> 0.1160 39 H23 -2.5685 -0.7337 -1.5339 H 1 <0> 0.1250 40 O4 0.0309 0.7808 4.3625 O.co2 1 <0> -0.7529 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 9 1 18 8 10 1 19 8 13 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 2 24 11 40 1 25 13 14 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 16 1 30 14 17 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 @MOLECULE ZINC03870176 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3165 0.5870 0.5960 C.3 1 <0> -0.2092 2 C2 -0.0832 -0.1455 0.1341 C.2 1 <0> 0.3650 3 O1 0.8981 -0.1788 0.8371 O.2 1 <0> -0.4562 4 C3 -0.0744 -0.8364 -1.2052 C.3 1 <0> -0.1342 5 H1 -0.6782 -0.2774 -1.9201 H 1 <0> 0.0979 6 C4 1.3718 -0.9741 -1.7233 C.3 1 <0> -0.1171 7 C5 1.6382 -2.4873 -1.8808 C.3 1 <0> -0.1222 8 C6 0.2168 -3.0987 -2.0622 C.3 1 <0> -0.0734 9 H2 0.1925 -4.1627 -1.8268 H 1 <0> 0.0833 10 C7 -0.6092 -2.2676 -1.0658 C.3 1 <0> -0.0356 11 C8 -2.0977 -2.3610 -1.3141 C.3 1 <0> -0.1098 12 C9 -2.4294 -1.9928 -2.7582 C.3 1 <0> -0.1172 13 C10 -1.7064 -2.9681 -3.6975 C.3 1 <0> -0.0670 14 H3 -2.0122 -3.9898 -3.4721 H 1 <0> 0.0716 15 C11 -0.1907 -2.8243 -3.5135 C.3 1 <0> -0.0705 16 H4 0.1105 -1.8150 -3.7941 H 1 <0> 0.0760 17 C12 0.5205 -3.8564 -4.4012 C.3 1 <0> -0.0821 18 C13 0.0315 -3.7434 -5.8132 C.2 1 <0> -0.1639 19 C14 -1.1034 -3.2122 -6.1381 C.2 1 <0> -0.1010 20 C15 -2.0914 -2.6211 -5.1313 C.3 1 <0> -0.0109 21 C16 -2.1982 -1.1096 -5.3189 C.3 1 <0> -0.0935 22 C17 -1.9008 -0.7405 -6.7717 C.3 1 <0> -0.1106 23 C18 -2.4021 -1.8210 -7.7279 C.3 1 <0> 0.1058 24 H5 -2.3563 -1.4498 -8.7517 H 1 <0> 0.0526 25 C19 -1.4999 -3.1193 -7.6027 C.3 1 <0> -0.1190 26 O2 -3.7529 -2.1553 -7.4026 O.3 1 <0> -0.5492 27 C20 -3.4689 -3.2229 -5.4164 C.3 1 <0> -0.1343 28 C21 -0.3267 -2.7679 0.3522 C.3 1 <0> -0.1555 29 H6 -1.2681 1.6245 0.2655 H 1 <0> 0.0953 30 H7 -2.2013 0.1117 0.1726 H 1 <0> 0.0857 31 H8 -1.3722 0.5545 1.6841 H 1 <0> 0.0838 32 H9 1.4730 -0.4745 -2.6868 H 1 <0> 0.0660 33 H10 2.0691 -0.5447 -1.0040 H 1 <0> 0.0766 34 H11 2.2522 -2.6783 -2.7610 H 1 <0> 0.0691 35 H12 2.1155 -2.8870 -0.9860 H 1 <0> 0.0662 36 H13 -2.4310 -3.3801 -1.1180 H 1 <0> 0.0672 37 H14 -2.6172 -1.6786 -0.6414 H 1 <0> 0.0631 38 H15 -3.5056 -2.0645 -2.9154 H 1 <0> 0.0664 39 H16 -2.0959 -0.9751 -2.9614 H 1 <0> 0.0683 40 H17 1.5952 -3.6763 -4.3752 H 1 <0> 0.0694 41 H18 0.3145 -4.8589 -4.0263 H 1 <0> 0.0704 42 H19 0.6607 -4.1259 -6.6032 H 1 <0> 0.0993 43 H20 -3.2061 -0.7836 -5.0620 H 1 <0> 0.0685 44 H21 -1.4814 -0.6124 -4.6654 H 1 <0> 0.0594 45 H22 -2.3925 0.2029 -7.0089 H 1 <0> 0.0650 46 H23 -0.8244 -0.6232 -6.8976 H 1 <0> 0.0714 47 H24 -0.6096 -3.0208 -8.2239 H 1 <0> 0.0743 48 H25 -2.0616 -4.0070 -7.8934 H 1 <0> 0.0779 49 H26 -4.1681 -2.7662 -8.0266 H 1 <0> 0.3713 50 H27 -4.2322 -2.4530 -5.3035 H 1 <0> 0.0601 51 H28 -3.4921 -3.6109 -6.4348 H 1 <0> 0.0791 52 H29 -3.6637 -4.0335 -4.7142 H 1 <0> 0.0291 53 H30 -0.9082 -2.1844 1.0660 H 1 <0> 0.0525 54 H31 -0.6057 -3.8187 0.4291 H 1 <0> 0.0596 55 H32 0.7352 -2.6569 0.5718 H 1 <0> 0.0652 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 2 36 18 42 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 27 1 41 21 22 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 24 1 48 23 25 1 49 23 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC12343390 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0803 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1234 3 H1 1.9269 1.7038 -0.8972 H 1 <0> 0.0693 4 C3 2.1567 1.5485 1.2391 C.3 1 <0> 0.0439 5 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.0805 6 H2 2.6876 -0.3328 0.3339 H 1 <0> 0.0697 7 C5 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1215 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0694 9 C7 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4822 10 O1 -1.8097 -1.2271 -0.9017 O.co2 1 <0> -0.6818 11 O2 -2.1576 -0.2463 0.9358 O.co2 1 <0> -0.6863 12 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5563 13 O4 2.8686 -0.4547 2.3884 O.3 1 <0> -0.5630 14 O5 3.4973 2.0431 1.2290 O.3 1 <0> -0.5682 15 O6 1.3973 3.4842 0.0074 O.3 1 <0> -0.5635 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0870 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0790 18 H5 1.6465 1.9000 2.1359 H 1 <0> 0.0705 19 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0709 20 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0841 21 H8 0.7216 -1.4279 -1.2455 H 1 <0> 0.3736 22 H9 3.7868 -0.1572 2.4473 H 1 <0> 0.3669 23 H10 4.0265 1.7608 1.9875 H 1 <0> 0.3736 24 H11 2.2753 3.8895 0.0012 H 1 <0> 0.3767 @BOND 1 1 8 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 14 1 10 4 18 1 11 5 6 1 12 5 7 1 13 5 13 1 14 7 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 12 1 19 9 10 2 20 9 11 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC12503091 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3743 1.5241 -1.3024 C.3 1 <0> -0.1559 2 C2 2.1886 0.0148 -1.1336 C.3 1 <0> 0.1266 3 H1 1.3631 -0.2303 -0.4652 H 1 <0> 0.1067 4 C3 2.1225 -0.7329 -2.4655 C.3 1 <0> 0.0968 5 H2 2.2511 -0.1000 -3.3436 H 1 <0> 0.1504 6 C4 3.3960 -1.3523 -1.9539 C.2 1 <0> 0.5322 7 O1 4.1425 -2.1797 -2.4326 O.2 1 <0> -0.4783 8 N1 3.4298 -0.6805 -0.7901 N.am 1 <0> -0.9550 9 S1 4.4597 -0.6520 0.5064 S.o2 1 <0> 2.7661 10 O2 5.7868 -0.9634 -0.0014 O.2 1 <0> -1.0577 11 O3 4.3937 0.6879 1.0688 O.2 1 <0> -1.0625 12 O4 3.9865 -1.6586 1.4438 O.3 1 <0> -1.0650 13 N2 0.9989 -1.6659 -2.5801 N.am 1 <0> -0.6939 14 C5 0.5198 -1.9977 -3.7953 C.2 1 <0> 0.5893 15 O5 1.0198 -1.5230 -4.7959 O.2 1 <0> -0.4838 16 C6 -0.6169 -2.9415 -3.9113 C.2 1 <0> 0.1555 17 N3 -1.1530 -3.4504 -2.8385 N.2 1 <0> -0.2891 18 O6 -2.3269 -4.2359 -2.9380 O.3 1 <0> -0.1665 19 C7 -2.8043 -4.7291 -1.6847 C.3 1 <0> 0.0401 20 C8 -1.7288 -5.6045 -1.0381 C.3 1 <0> -0.1489 21 C9 -3.1259 -3.5515 -0.7623 C.3 1 <0> -0.1461 22 C10 -4.0501 -5.5470 -1.9083 C.2 1 <0> 0.5205 23 O7 -4.4886 -5.6939 -3.0364 O.co2 1 <0> -0.6775 24 O8 -4.6196 -6.0617 -0.9610 O.co2 1 <0> -0.6779 25 C11 -1.1425 -3.3055 -5.2446 C.2 1 <0> 0.0756 26 C12 -2.1095 -4.2670 -5.3697 C.2 1 <0> -0.1471 27 S2 -2.3415 -4.2782 -7.1424 S.3 1 <0> -0.0390 28 C13 -1.1404 -3.0149 -7.5361 C.2 1 <0> 0.3603 29 N4 -0.6852 -2.6983 -6.3388 N.2 1 <0> -0.5201 30 N5 -0.7848 -2.5004 -8.7716 N.pl3 1 <0> -0.8050 31 H3 3.3058 1.7183 -1.8340 H 1 <0> 0.0658 32 H4 1.5391 1.9314 -1.8721 H 1 <0> 0.0745 33 H5 2.4103 1.9977 -0.3214 H 1 <0> 0.0807 34 H6 0.5997 -2.0448 -1.7814 H 1 <0> 0.4154 35 H7 -0.8277 -5.0129 -0.8763 H 1 <0> 0.0567 36 H8 -2.0929 -5.9806 -0.0820 H 1 <0> 0.0687 37 H9 -1.4996 -6.4434 -1.6951 H 1 <0> 0.0503 38 H10 -3.8921 -2.9279 -1.2230 H 1 <0> 0.0501 39 H11 -3.4900 -3.9277 0.1937 H 1 <0> 0.0676 40 H12 -2.2248 -2.9600 -0.6006 H 1 <0> 0.0560 41 H13 -2.5973 -4.8565 -4.6075 H 1 <0> 0.2345 42 H14 -1.2130 -2.8317 -9.5765 H 1 <0> 0.4145 43 H15 -0.1075 -1.8086 -8.8322 H 1 <0> 0.4143 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 am 13 8 9 1 14 9 10 2 15 9 11 2 16 9 12 1 17 13 14 am 18 13 34 1 19 14 15 2 20 14 16 1 21 16 17 2 22 16 25 1 23 17 18 1 24 18 19 1 25 19 20 1 26 19 21 1 27 19 22 1 28 20 35 1 29 20 36 1 30 20 37 1 31 21 38 1 32 21 39 1 33 21 40 1 34 22 23 2 35 22 24 1 36 25 29 1 37 25 26 2 38 26 27 1 39 26 41 1 40 27 28 1 41 28 29 2 42 28 30 1 43 30 42 1 44 30 43 1 @MOLECULE ZINC03870233 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4968 0.0103 C.3 1 <0> -0.0953 2 C2 1.4110 2.0429 -0.0004 C.3 1 <0> 0.1106 3 H1 1.8880 1.8392 0.9582 H 1 <0> 0.0672 4 C3 2.1904 1.3457 -1.1222 C.3 1 <0> 0.1290 5 H2 3.1664 1.8171 -1.2376 H 1 <0> 0.0607 6 C4 2.3718 -0.1262 -0.7457 C.3 1 <0> 0.1123 7 H3 3.0768 -0.2032 0.0820 H 1 <0> 0.0645 8 C5 1.0559 -0.7205 -0.3355 C.2 1 <0> -0.1969 9 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1340 10 C7 -1.2209 -0.7144 0.3919 C.2 1 <0> 0.5110 11 O1 -1.2425 -1.9379 0.3974 O.co2 1 <0> -0.6918 12 O2 -2.2194 -0.0833 0.7117 O.co2 1 <0> -0.6907 13 O3 2.8823 -0.8436 -1.8712 O.3 1 <0> -0.5666 14 O4 1.4612 1.4455 -2.3471 O.3 1 <0> -0.5431 15 O5 1.3845 3.4525 -0.2335 O.3 1 <0> -0.5617 16 H4 -0.5320 1.8463 0.9059 H 1 <0> 0.0765 17 H5 -0.5489 1.8558 -0.8715 H 1 <0> 0.0875 18 H6 0.9673 -1.7966 -0.3161 H 1 <0> 0.1202 19 H7 3.0230 -1.7859 -1.7061 H 1 <0> 0.3839 20 H8 1.8980 1.0246 -3.1002 H 1 <0> 0.3780 21 H9 0.8946 3.9523 0.4338 H 1 <0> 0.3785 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 18 1 16 9 10 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 @MOLECULE ZINC03870304 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1561 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1194 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0785 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1099 5 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1220 6 C5 1.4790 -2.5342 -0.0257 C.3 1 <0> -0.1067 7 C6 0.7628 -2.0407 1.2331 C.3 1 <0> -0.0399 8 C7 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1537 9 C8 0.0259 -0.0175 2.5003 C.3 1 <0> -0.1497 10 C9 0.7659 -0.5243 3.7399 C.3 1 <0> -0.1152 11 C10 0.7867 -2.0542 3.7315 C.3 1 <0> -0.1217 12 C11 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1066 13 O1 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5506 14 C12 -0.6726 -2.5703 1.2440 C.3 1 <0> -0.1515 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0556 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0586 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0586 18 H5 0.1910 -0.1364 -2.1398 H 1 <0> 0.0584 19 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0678 20 H7 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0620 21 H8 1.2492 -2.3788 -2.1620 H 1 <0> 0.0607 22 H9 1.4937 -3.6240 -0.0317 H 1 <0> 0.0589 23 H10 2.5015 -2.1569 -0.0334 H 1 <0> 0.0705 24 H11 0.0111 1.0724 2.5063 H 1 <0> 0.0656 25 H12 -0.9967 -0.3948 2.5081 H 1 <0> 0.0720 26 H13 1.7885 -0.1470 3.7321 H 1 <0> 0.0673 27 H14 0.2557 -0.1728 4.6367 H 1 <0> 0.0581 28 H15 1.3139 -2.4152 4.6145 H 1 <0> 0.0602 29 H16 -0.2359 -2.4314 3.7392 H 1 <0> 0.0620 30 H17 1.5176 -3.6375 2.4667 H 1 <0> 0.0590 31 H18 2.5254 -2.1703 2.4649 H 1 <0> 0.0705 32 H19 2.1460 0.9486 1.2360 H 1 <0> 0.3699 33 H20 -0.6578 -3.6602 1.2380 H 1 <0> 0.0590 34 H21 -1.1828 -2.2188 2.1408 H 1 <0> 0.0614 35 H22 -1.1998 -2.2092 0.3609 H 1 <0> 0.0611 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 12 1 18 7 8 1 19 7 14 1 20 8 9 1 21 8 13 1 22 9 10 1 23 9 24 1 24 9 25 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 12 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 @MOLECULE ZINC18169763 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3736 0.0096 C.ar 1 <0> -0.1359 2 C2 1.1700 2.0889 0.0021 C.ar 1 <0> -0.0717 3 C3 2.3828 1.4295 -0.0135 C.ar 1 <0> -0.1532 4 C4 2.4204 0.0430 -0.0213 C.ar 1 <0> 0.1752 5 C5 1.2224 -0.6841 -0.0133 C.ar 1 <0> -0.1609 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0732 7 C7 1.2497 -2.1592 -0.0220 C.2 1 <0> 0.5706 8 O1 2.3137 -2.7475 -0.0362 O.2 1 <0> -0.4996 9 N1 0.0952 -2.8546 -0.0143 N.am 1 <0> -0.5961 10 O2 0.1214 -4.2703 -0.0226 O.3 1 <0> -0.3128 11 O3 3.6113 -0.6062 -0.0371 O.3 1 <0> -0.4777 12 H1 -0.9604 1.8983 0.0260 H 1 <0> 0.1352 13 H2 1.1460 3.1686 0.0082 H 1 <0> 0.1356 14 H3 3.3035 1.9940 -0.0200 H 1 <0> 0.1404 15 H4 -0.9253 -0.5575 0.0083 H 1 <0> 0.1292 16 H5 -0.7536 -2.3853 -0.0030 H 1 <0> 0.4063 17 H6 -0.7545 -4.6800 -0.0161 H 1 <0> 0.3892 18 H7 3.9658 -0.7992 0.8417 H 1 <0> 0.3993 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE ZINC00391789 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0670 2 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.4112 3 C2 -2.0414 1.8214 -1.2777 C.2 1 <0> 0.2703 4 N2 -2.3218 2.2417 -2.4849 N.2 1 <0> -0.4995 5 C3 -1.2075 2.2837 -3.2197 C.2 1 <0> 0.3157 6 C4 -0.1620 1.8645 -2.4065 C.2 1 <0> -0.1567 7 C5 1.1455 1.8184 -2.9362 C.2 1 <0> 0.5987 8 N3 1.3502 2.1856 -4.2183 N.am 1 <0> -0.6503 9 C6 0.3300 2.5929 -4.9929 C.2 1 <0> 0.7164 10 N4 -0.9332 2.6428 -4.5294 N.am 1 <0> -0.6099 11 O1 0.5522 2.9171 -6.1437 O.2 1 <0> -0.5329 12 O2 2.0782 1.4519 -2.2439 O.2 1 <0> -0.5117 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0890 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1013 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0994 16 H4 -2.7597 1.6940 -0.4813 H 1 <0> 0.2326 17 H5 -1.6505 2.9419 -5.1099 H 1 <0> 0.4402 18 H6 2.2471 2.1556 -4.5865 H 1 <0> 0.4415 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 1 6 2 6 1 7 3 16 1 8 3 4 2 9 4 5 1 10 5 10 1 11 5 6 2 12 6 7 1 13 7 8 am 14 7 12 2 15 8 9 am 16 8 18 1 17 9 10 am 18 9 11 2 19 10 17 1 @MOLECULE ZINC06036201 73 76 0 0 0 SMALL USER_CHARGES 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid @ATOM 1 C1 3.2201 -2.6850 1.2689 C.3 1 <0> -0.1554 2 C2 4.1353 -1.5112 1.6233 C.3 1 <0> -0.0861 3 H1 4.7261 -1.2346 0.7500 H 1 <0> 0.0763 4 C3 5.0704 -1.9196 2.7633 C.3 1 <0> -0.0989 5 C4 6.0055 -3.0311 2.2825 C.3 1 <0> -0.1406 6 C5 6.9265 -3.4334 3.4054 C.2 1 <0> 0.5015 7 O1 6.8433 -2.8851 4.4840 O.2 1 <0> -0.5597 8 N1 7.8428 -4.4025 3.2110 N.am 1 <0> -0.7078 9 C6 8.7382 -4.7936 4.3026 C.3 1 <0> 0.0758 10 C7 9.6592 -5.8883 3.8290 C.2 1 <0> 0.4588 11 O2 9.5762 -6.2997 2.6960 O.co2 1 <0> -0.6364 12 C8 3.2859 -0.3171 2.0633 C.3 1 <0> -0.0704 13 H2 2.6398 -0.5982 2.8949 H 1 <0> 0.0696 14 C9 4.1964 0.8691 2.4681 C.3 1 <0> -0.1222 15 C10 3.7861 2.0643 1.5650 C.3 1 <0> -0.1153 16 C11 2.3447 1.7200 1.1748 C.3 1 <0> -0.0825 17 H3 1.6700 1.9084 2.0099 H 1 <0> 0.0701 18 C12 2.4505 0.1963 0.8952 C.3 1 <0> -0.0544 19 C13 1.0385 -0.3441 0.7829 C.3 1 <0> -0.1059 20 C14 0.3925 0.3152 -0.4474 C.3 1 <0> -0.1181 21 C15 0.4084 1.8357 -0.3349 C.3 1 <0> -0.0706 22 H4 -0.2250 2.1338 0.5006 H 1 <0> 0.0712 23 C16 1.8293 2.3695 -0.0958 C.3 1 <0> -0.0741 24 H5 2.4706 2.0982 -0.9344 H 1 <0> 0.0832 25 C17 1.7740 3.8890 0.0682 C.3 1 <0> -0.1159 26 C18 1.2013 4.5186 -1.2034 C.3 1 <0> -0.1150 27 C19 -0.2111 3.9825 -1.4471 C.3 1 <0> -0.0707 28 H6 -0.6209 4.4336 -2.3508 H 1 <0> 0.0678 29 C20 -0.1571 2.4614 -1.6105 C.3 1 <0> -0.0488 30 C21 -1.5700 1.9270 -1.8561 C.3 1 <0> -0.1082 31 C22 -2.4601 2.2764 -0.6616 C.3 1 <0> -0.1532 32 C23 -2.5130 3.7960 -0.4923 C.3 1 <0> 0.1055 33 H7 -2.9249 4.2479 -1.3947 H 1 <0> 0.0498 34 C24 -1.1008 4.3329 -0.2523 C.3 1 <0> -0.1108 35 O3 -3.3425 4.1221 0.6247 O.3 1 <0> -0.5696 36 C25 0.7420 2.1061 -2.7964 C.3 1 <0> -0.1478 37 C26 3.1997 -0.0377 -0.4182 C.3 1 <0> -0.1526 38 H8 3.8263 -3.5564 1.0214 H 1 <0> 0.0555 39 H9 2.5807 -2.9171 2.1206 H 1 <0> 0.0526 40 H10 2.6014 -2.4176 0.4123 H 1 <0> 0.0600 41 H11 5.6605 -1.0580 3.0755 H 1 <0> 0.0711 42 H12 4.4803 -2.2803 3.6057 H 1 <0> 0.0664 43 H13 5.4153 -3.8927 1.9703 H 1 <0> 0.0907 44 H14 6.5956 -2.6704 1.4401 H 1 <0> 0.0881 45 H15 7.9094 -4.8410 2.3483 H 1 <0> 0.4067 46 H16 9.3283 -3.9320 4.6148 H 1 <0> 0.0715 47 H17 8.1481 -5.1543 5.1450 H 1 <0> 0.0715 48 H18 5.2421 0.6131 2.2978 H 1 <0> 0.0684 49 H19 4.0393 1.1214 3.5168 H 1 <0> 0.0609 50 H20 4.4228 2.1167 0.6818 H 1 <0> 0.0651 51 H21 3.8216 2.9997 2.1234 H 1 <0> 0.0594 52 H22 0.4723 -0.0912 1.6793 H 1 <0> 0.0586 53 H23 1.0636 -1.4261 0.6534 H 1 <0> 0.0665 54 H24 -0.6393 -0.0253 -0.5341 H 1 <0> 0.0578 55 H25 0.9414 0.0178 -1.3409 H 1 <0> 0.0678 56 H26 1.1371 4.1400 0.9165 H 1 <0> 0.0625 57 H27 2.7793 4.2725 0.2425 H 1 <0> 0.0613 58 H28 1.1637 5.6017 -1.0874 H 1 <0> 0.0593 59 H29 1.8371 4.2660 -2.0520 H 1 <0> 0.0665 60 H30 -1.9785 2.3809 -2.7590 H 1 <0> 0.0597 61 H31 -1.5332 0.8445 -1.9778 H 1 <0> 0.0694 62 H32 -3.4664 1.8948 -0.8345 H 1 <0> 0.0599 63 H33 -2.0502 1.8243 0.2415 H 1 <0> 0.0754 64 H34 -0.6896 3.8826 0.6512 H 1 <0> 0.0784 65 H35 -1.1392 5.4157 -0.1332 H 1 <0> 0.0648 66 H36 -4.2547 3.8123 0.5409 H 1 <0> 0.3758 67 H37 0.7818 1.0228 -2.9104 H 1 <0> 0.0576 68 H38 0.3381 2.5525 -3.7051 H 1 <0> 0.0504 69 H39 1.7466 2.4898 -2.6186 H 1 <0> 0.0632 70 H40 2.6553 0.4343 -1.2361 H 1 <0> 0.0603 71 H41 4.1980 0.3943 -0.3490 H 1 <0> 0.0554 72 H42 3.2794 -1.1086 -0.6051 H 1 <0> 0.0610 73 O4 10.5718 -6.4065 4.6660 O.co2 1 <0> -0.7580 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 45 1 18 9 10 1 19 9 46 1 20 9 47 1 21 10 11 2 22 10 73 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 48 1 28 14 49 1 29 15 16 1 30 15 50 1 31 15 51 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 37 1 37 19 20 1 38 19 52 1 39 19 53 1 40 20 21 1 41 20 54 1 42 20 55 1 43 21 22 1 44 21 29 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 56 1 50 25 57 1 51 26 27 1 52 26 58 1 53 26 59 1 54 27 28 1 55 27 34 1 56 27 29 1 57 29 30 1 58 29 36 1 59 30 31 1 60 30 60 1 61 30 61 1 62 31 32 1 63 31 62 1 64 31 63 1 65 32 33 1 66 32 34 1 67 32 35 1 68 34 64 1 69 34 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 74 37 70 1 75 37 71 1 76 37 72 1 @MOLECULE ZINC04262249 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8461 0.8247 0.5712 C.3 1 <0> 0.0875 2 C2 -0.3907 -0.6359 0.5597 C.3 1 <0> 0.0993 3 H1 0.0168 -0.8819 -0.4209 H 1 <0> 0.0906 4 C3 -1.5853 -1.5454 0.8589 C.3 1 <0> 0.0931 5 H2 -2.0185 -1.2730 1.8213 H 1 <0> 0.0717 6 C4 -1.1099 -3.0009 0.9052 C.3 1 <0> 0.0890 7 H3 -0.7220 -3.2890 -0.0718 H 1 <0> 0.0816 8 C5 -0.0023 -3.1316 1.9552 C.3 1 <0> 0.0621 9 H4 -0.4036 -2.8911 2.9397 H 1 <0> 0.0782 10 C6 1.1311 -2.1608 1.6136 C.3 1 <0> 0.2178 11 H5 1.9029 -2.2187 2.3810 H 1 <0> 0.1056 12 O1 0.6152 -0.8293 1.5561 O.3 1 <0> -0.3689 13 O2 1.6918 -2.5098 0.3464 O.3 1 <0> -0.3548 14 C7 3.0762 -2.1816 0.2132 C.3 1 <0> 0.0391 15 H6 3.4952 -1.9677 1.1965 H 1 <0> 0.0725 16 C8 3.2245 -0.9505 -0.6832 C.3 1 <0> 0.0972 17 H7 2.7006 -1.1207 -1.6237 H 1 <0> 0.1115 18 C9 2.6253 0.2684 0.0212 C.3 1 <0> 0.0291 19 O3 2.7417 1.4131 -0.8262 O.3 1 <0> -0.5577 20 O4 4.6096 -0.7161 -0.9451 O.3 1 <0> -0.5411 21 C10 3.8220 -3.3615 -0.4133 C.3 1 <0> 0.0855 22 H8 4.8904 -3.1465 -0.4335 H 1 <0> 0.1188 23 C11 3.5710 -4.6221 0.4165 C.3 1 <0> 0.0718 24 H9 4.0082 -4.4979 1.4073 H 1 <0> 0.1038 25 C12 4.2129 -5.8254 -0.2770 C.3 1 <0> 0.0500 26 O5 4.0798 -6.9807 0.5534 O.3 1 <0> -0.5665 27 O6 2.1639 -4.8385 0.5404 O.3 1 <0> -0.5092 28 O7 3.3524 -3.5678 -1.7471 O.3 1 <0> -0.5429 29 O8 0.4981 -4.4701 1.9573 O.3 1 <0> -0.5199 30 O9 -2.2046 -3.8504 1.2543 O.3 1 <0> -0.5639 31 O10 -2.5686 -1.3954 -0.1671 O.3 1 <0> -0.5519 32 O11 0.2306 1.6627 0.1463 O.3 1 <0> -0.5641 33 H10 -1.6910 0.9472 -0.1065 H 1 <0> 0.0765 34 H11 -1.1469 1.1036 1.5810 H 1 <0> 0.0544 35 H12 1.5734 0.0821 0.2378 H 1 <0> 0.1065 36 H13 3.1615 0.4498 0.9527 H 1 <0> 0.0271 37 H14 2.4537 2.2388 -0.4134 H 1 <0> 0.3747 38 H15 5.1385 -0.5566 -0.1514 H 1 <0> 0.3672 39 H16 3.7150 -6.0037 -1.2301 H 1 <0> 0.0542 40 H17 5.2697 -5.6231 -0.4514 H 1 <0> 0.0498 41 H18 4.4654 -7.7831 0.1758 H 1 <0> 0.3801 42 H19 1.7084 -4.9575 -0.3042 H 1 <0> 0.3666 43 H20 2.4073 -3.7643 -1.8053 H 1 <0> 0.3756 44 H21 1.2039 -4.6251 2.5999 H 1 <0> 0.3838 45 H22 -1.9748 -4.7885 1.3021 H 1 <0> 0.3939 46 H23 -3.3550 -1.9438 -0.0414 H 1 <0> 0.3932 47 H24 0.0382 2.6087 0.2017 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 20 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 37 1 31 20 38 1 32 21 22 1 33 21 23 1 34 21 28 1 35 23 24 1 36 23 25 1 37 23 27 1 38 25 26 1 39 25 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC01540301 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> 0.0055 2 C2 1.1708 2.0857 0.0021 C.ar 1 <0> -0.1066 3 C3 2.3780 1.4104 -0.0131 C.ar 1 <0> 0.0529 4 C4 2.3961 0.0268 -0.0207 C.ar 1 <0> -0.0496 5 C5 1.2084 -0.6796 -0.0132 C.ar 1 <0> 0.0186 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0498 7 N1 -1.2698 -0.7612 0.0106 N.pl3 1 <0> 0.0297 8 O1 -2.3247 -0.1708 0.0243 O.2 1 <0> -0.1314 9 O2 -1.2537 -1.9701 0.0040 O.3 1 <0> -0.1332 10 N2 3.6874 -0.6965 -0.0374 N.pl3 1 <0> 0.0291 11 O3 3.7031 -1.9054 -0.0441 O.2 1 <0> -0.1366 12 O4 4.7264 -0.0784 -0.0445 O.3 1 <0> -0.1167 13 Cl1 3.8696 2.2984 -0.0231 Cl 1 <0> 0.0309 14 H1 -0.9592 1.9051 0.0260 H 1 <0> 0.1833 15 H2 1.1560 3.1655 0.0077 H 1 <0> 0.1830 16 H3 1.2224 -1.7595 -0.0195 H 1 <0> 0.1910 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC03645672 35 35 0 0 0 SMALL USER_CHARGES 3-amino-4-(1-carboxy-2-phenyl-ethyl)amino-4-oxo-butanoic acid @ATOM 1 C1 -0.0559 4.2672 0.0247 C.ar 1 <0> -0.1324 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1199 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1216 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0698 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1150 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1182 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0785 8 C8 0.0228 -0.5218 1.4416 C.3 1 <0> 0.1083 9 H1 -0.8197 -0.1015 1.9910 H 1 <0> 0.0954 10 C9 -0.0807 -2.0252 1.4363 C.2 1 <0> 0.4568 11 O1 0.8014 -2.6931 1.9217 O.co2 1 <0> -0.6206 12 N1 1.2754 -0.1207 2.0868 N.am 1 <0> -0.6712 13 C10 1.3342 -0.0005 3.4279 C.2 1 <0> 0.5050 14 O2 0.3502 -0.2242 4.1006 O.2 1 <0> -0.5432 15 C11 2.6228 0.4121 4.0916 C.3 1 <0> 0.0392 16 H2 3.1046 1.1892 3.4982 H 1 <0> 0.1530 17 C12 3.5522 -0.7986 4.1977 C.3 1 <0> -0.1777 18 C13 4.8853 -0.3618 4.7483 C.2 1 <0> 0.4607 19 O3 5.0727 0.7988 5.0273 O.co2 1 <0> -0.6529 20 H3 -0.0705 5.3471 0.0299 H 1 <0> 0.1169 21 H4 2.0784 4.1450 0.0037 H 1 <0> 0.1192 22 H5 2.1118 1.6830 -0.0091 H 1 <0> 0.1188 23 H6 -2.1527 1.6249 0.0211 H 1 <0> 0.1245 24 H7 -2.1860 4.0870 0.0434 H 1 <0> 0.1189 25 H8 -0.8878 -0.3767 -0.5053 H 1 <0> 0.1029 26 H9 0.8920 -0.3525 -0.5222 H 1 <0> 0.0763 27 H10 2.0624 0.0583 1.5488 H 1 <0> 0.3997 28 H11 3.1094 -1.5395 4.8633 H 1 <0> 0.0987 29 H12 3.6931 -1.2362 3.2094 H 1 <0> 0.1210 30 H13 1.8899 0.2272 6.0066 H 1 <0> 0.4322 31 H14 3.1771 1.2724 5.8780 H 1 <0> 0.4464 32 O4 -1.1528 -2.6223 0.8924 O.co2 1 <0> -0.7567 33 O5 5.8645 -1.2620 4.9288 O.co2 1 <0> -0.7247 34 N2 2.3212 0.9482 5.4306 N.4 1 <0> -0.6188 35 H15 1.6711 1.7377 5.3396 H 1 <0> 0.4272 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 32 1 21 12 13 am 22 12 27 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 17 1 27 15 34 1 28 17 18 1 29 17 28 1 30 17 29 1 31 18 19 2 32 18 33 1 33 30 34 1 34 31 34 1 35 34 35 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0493 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1144 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1409 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0167 5 H2 -1.8397 -0.2436 1.1044 H 1 <0> 0.1624 6 C4 -1.4318 -2.0466 0.0077 C.2 1 <0> 0.4030 7 O1 -0.8536 -2.8573 0.6909 O.2 1 <0> -0.3096 8 C5 -2.3386 -2.2990 -1.1878 C.3 1 <0> -0.0055 9 C6 -3.0748 -0.9819 -1.3562 C.2 1 <0> 0.5008 10 O2 -2.2415 -0.0189 -0.9201 O.3 1 <0> -0.3045 11 O3 -4.1897 -0.8282 -1.7960 O.2 1 <0> -0.3651 12 O4 -1.5655 -2.5962 -2.3523 O.3 1 <0> -0.3540 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5345 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5603 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0653 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0642 17 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3875 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3887 19 H7 -3.0394 -3.1062 -0.9746 H 1 <0> 0.1403 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 1 12 6 7 2 13 8 9 1 14 8 12 1 15 8 19 1 16 9 10 1 17 9 11 2 18 13 17 1 19 14 18 1 @MOLECULE ZINC03870336 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1274 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0653 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.0894 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0932 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0631 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0954 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4884 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4809 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4832 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1464 11 H1 0.2126 3.9475 0.4550 H 1 <0> 0.0993 12 C8 1.2611 4.1251 -1.4256 C.3 1 <0> 0.0774 13 H2 0.4684 3.6972 -2.0393 H 1 <0> 0.0800 14 C9 1.1215 5.6490 -1.3913 C.3 1 <0> -0.1045 15 C10 2.0188 6.2172 -0.3211 C.ar 1 <0> -0.1923 16 C11 2.3348 7.5707 -0.3637 C.ar 1 <0> 0.1585 17 C12 3.1535 8.1275 0.6048 C.ar 1 <0> -0.2029 18 C13 3.6597 7.3319 1.6220 C.ar 1 <0> 0.1581 19 C14 3.3464 5.9836 1.6646 C.ar 1 <0> -0.1844 20 C15 2.5265 5.4225 0.6909 C.ar 1 <0> 0.1750 21 O4 2.2521 4.0938 0.7639 O.3 1 <0> -0.2925 22 O5 4.4620 7.8746 2.5751 O.3 1 <0> -0.4920 23 O6 1.8385 8.3503 -1.3601 O.3 1 <0> -0.4921 24 O7 2.5347 3.7694 -1.9673 O.3 1 <0> -0.5463 25 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1387 26 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1451 27 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3958 28 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3910 29 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3907 30 H8 1.4057 6.0611 -2.3595 H 1 <0> 0.0953 31 H9 0.0865 5.9136 -1.1749 H 1 <0> 0.0864 32 H10 3.3971 9.1790 0.5682 H 1 <0> 0.1382 33 H11 3.7408 5.3648 2.4571 H 1 <0> 0.1406 34 H12 3.9848 8.2124 3.3453 H 1 <0> 0.3962 35 H13 0.9859 8.7570 -1.1536 H 1 <0> 0.3939 36 H14 2.6746 4.0723 -2.8749 H 1 <0> 0.3835 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 27 1 14 8 28 1 15 9 29 1 16 10 11 1 17 10 21 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 14 15 1 23 14 30 1 24 14 31 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 23 1 29 17 18 ar 30 17 32 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 33 1 35 20 21 1 36 22 34 1 37 23 35 1 38 24 36 1 @MOLECULE ZINC00901181 13 13 0 0 0 SMALL USER_CHARGES dithiolane-4-carboxylic acid @ATOM 1 C1 0.9204 3.5848 -0.1491 C.3 1 <0> -0.0415 2 C2 1.2786 2.1093 0.0012 C.3 1 <0> -0.1612 3 C3 2.1062 1.6121 1.1911 C.3 1 <0> -0.0047 4 S1 3.1666 3.0484 1.6869 S.3 1 <0> -0.2298 5 S2 1.7650 4.5222 1.1996 S.3 1 <0> -0.2083 6 C4 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4719 7 O1 -1.0706 1.9279 0.0176 O.co2 1 <0> -0.6208 8 H1 1.2596 3.9490 -1.1188 H 1 <0> 0.0923 9 H2 -0.1590 3.7119 -0.0656 H 1 <0> 0.1411 10 H3 1.8102 1.8151 -0.9038 H 1 <0> 0.0916 11 H4 1.4506 1.3249 2.0133 H 1 <0> 0.0990 12 H5 2.7292 0.7692 0.8919 H 1 <0> 0.1222 13 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7518 @BOND 1 1 5 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 6 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 1 12 6 7 2 13 6 13 1 @MOLECULE ZINC03870337 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1075 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0543 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.1141 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0945 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0622 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0985 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4881 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4807 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4834 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1438 11 H1 0.1709 3.9512 -0.3294 H 1 <0> 0.0952 12 C8 1.4132 4.1118 1.4309 C.3 1 <0> 0.0816 13 H2 2.4232 3.8377 1.7358 H 1 <0> 0.0730 14 C9 1.2714 5.6359 1.4258 C.3 1 <0> -0.1020 15 C10 2.0504 6.2145 0.2717 C.ar 1 <0> -0.1941 16 C11 2.3697 7.5676 0.2931 C.ar 1 <0> 0.1600 17 C12 3.0805 8.1340 -0.7521 C.ar 1 <0> -0.1985 18 C13 3.4754 7.3482 -1.8246 C.ar 1 <0> 0.1591 19 C14 3.1596 5.9999 -1.8458 C.ar 1 <0> -0.1802 20 C15 2.4473 5.4295 -0.7959 C.ar 1 <0> 0.1611 21 O4 2.1661 4.1013 -0.8516 O.3 1 <0> -0.2944 22 O5 4.1708 7.9004 -2.8533 O.3 1 <0> -0.4914 23 O6 1.9825 8.3377 1.3437 O.3 1 <0> -0.4903 24 O7 0.4655 3.5421 2.3362 O.3 1 <0> -0.5483 25 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1397 26 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1387 27 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3965 28 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3907 29 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3899 30 H8 0.2194 5.9019 1.3230 H 1 <0> 0.0931 31 H9 1.6571 6.0391 2.3621 H 1 <0> 0.0878 32 H10 3.3265 9.1854 -0.7322 H 1 <0> 0.1402 33 H11 3.4673 5.3887 -2.6814 H 1 <0> 0.1433 34 H12 5.1305 7.8764 -2.7370 H 1 <0> 0.3975 35 H13 2.6278 8.3752 2.0628 H 1 <0> 0.3942 36 H14 0.5788 3.8254 3.2538 H 1 <0> 0.3867 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 27 1 14 8 28 1 15 9 29 1 16 10 11 1 17 10 21 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 14 15 1 23 14 30 1 24 14 31 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 23 1 29 17 18 ar 30 17 32 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 33 1 35 20 21 1 36 22 34 1 37 23 35 1 38 24 36 1 @MOLECULE ZINC03870338 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1065 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0561 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.1143 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0945 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0621 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0975 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4887 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4807 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4839 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1452 11 H1 0.2126 3.9475 0.4550 H 1 <0> 0.0950 12 C8 1.2611 4.1251 -1.4256 C.3 1 <0> 0.0817 13 H2 2.2329 3.8544 -1.8385 H 1 <0> 0.0744 14 C9 1.1215 5.6490 -1.3913 C.3 1 <0> -0.1050 15 C10 2.0188 6.2172 -0.3211 C.ar 1 <0> -0.1946 16 C11 2.3348 7.5707 -0.3637 C.ar 1 <0> 0.1610 17 C12 3.1535 8.1275 0.6048 C.ar 1 <0> -0.1991 18 C13 3.6597 7.3319 1.6220 C.ar 1 <0> 0.1590 19 C14 3.3464 5.9836 1.6646 C.ar 1 <0> -0.1801 20 C15 2.5265 5.4225 0.6909 C.ar 1 <0> 0.1614 21 O4 2.2521 4.0938 0.7639 O.3 1 <0> -0.2952 22 O5 4.4620 7.8746 2.5751 O.3 1 <0> -0.4914 23 O6 1.8385 8.3503 -1.3601 O.3 1 <0> -0.4912 24 O7 0.2224 3.5634 -2.2304 O.3 1 <0> -0.5498 25 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1396 26 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1400 27 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3966 28 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3906 29 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3908 30 H8 1.4057 6.0611 -2.3595 H 1 <0> 0.0947 31 H9 0.0865 5.9136 -1.1749 H 1 <0> 0.0887 32 H10 3.3971 9.1790 0.5682 H 1 <0> 0.1402 33 H11 3.7408 5.3648 2.4571 H 1 <0> 0.1429 34 H12 3.9848 8.2124 3.3453 H 1 <0> 0.3975 35 H13 0.9859 8.7570 -1.1536 H 1 <0> 0.3956 36 H14 0.2377 3.8553 -3.1522 H 1 <0> 0.3878 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 27 1 14 8 28 1 15 9 29 1 16 10 11 1 17 10 21 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 14 15 1 23 14 30 1 24 14 31 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 23 1 29 17 18 ar 30 17 32 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 33 1 35 20 21 1 36 22 34 1 37 23 35 1 38 24 36 1 @MOLECULE ZINC03870339 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1252 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0667 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.0882 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0918 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0636 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0948 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4889 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4807 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4832 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1461 11 H1 0.1709 3.9512 -0.3294 H 1 <0> 0.0995 12 C8 1.4132 4.1118 1.4309 C.3 1 <0> 0.0766 13 H2 0.6899 3.6778 2.1213 H 1 <0> 0.0810 14 C9 1.2714 5.6359 1.4258 C.3 1 <0> -0.1005 15 C10 2.0504 6.2145 0.2717 C.ar 1 <0> -0.1918 16 C11 2.3697 7.5676 0.2931 C.ar 1 <0> 0.1574 17 C12 3.0805 8.1340 -0.7521 C.ar 1 <0> -0.2023 18 C13 3.4754 7.3482 -1.8246 C.ar 1 <0> 0.1583 19 C14 3.1596 5.9999 -1.8458 C.ar 1 <0> -0.1847 20 C15 2.4473 5.4295 -0.7959 C.ar 1 <0> 0.1750 21 O4 2.1661 4.1013 -0.8516 O.3 1 <0> -0.2919 22 O5 4.1708 7.9004 -2.8533 O.3 1 <0> -0.4926 23 O6 1.9825 8.3377 1.3437 O.3 1 <0> -0.4917 24 O7 2.7369 3.7517 1.8310 O.3 1 <0> -0.5477 25 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1391 26 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1454 27 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3966 28 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3908 29 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3903 30 H8 0.2194 5.9019 1.3230 H 1 <0> 0.0908 31 H9 1.6571 6.0391 2.3621 H 1 <0> 0.0885 32 H10 3.3265 9.1854 -0.7322 H 1 <0> 0.1381 33 H11 3.4673 5.3887 -2.6814 H 1 <0> 0.1410 34 H12 5.1305 7.8764 -2.7370 H 1 <0> 0.3968 35 H13 2.6278 8.3752 2.0628 H 1 <0> 0.3931 36 H14 2.9726 4.0463 2.7214 H 1 <0> 0.3814 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 27 1 14 8 28 1 15 9 29 1 16 10 11 1 17 10 21 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 24 1 22 14 15 1 23 14 30 1 24 14 31 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 23 1 29 17 18 ar 30 17 32 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 33 1 35 20 21 1 36 22 34 1 37 23 35 1 38 24 36 1 @MOLECULE ZINC06845076 96 97 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6817 -2.0489 -3.9388 C.3 1 <0> -0.1255 2 C2 -1.4542 -1.7314 -3.1242 C.2 1 <0> -0.1068 3 C3 -1.4612 -0.6331 -2.3874 C.2 1 <0> -0.0979 4 C4 -0.3050 -0.1934 -1.5370 C.3 1 <0> -0.0180 5 C5 0.6574 -1.3615 -1.3122 C.3 1 <0> -0.1103 6 C6 0.9740 -2.0004 -2.6698 C.3 1 <0> -0.1225 7 C7 -0.2949 -2.6826 -3.1902 C.3 1 <0> -0.0825 8 C8 -0.8276 0.3004 -0.1865 C.3 1 <0> -0.1385 9 C9 0.4360 0.9466 -2.2385 C.3 1 <0> -0.1391 10 C10 -2.6259 0.1747 -2.4020 C.2 1 <0> -0.0922 11 C11 -3.8226 -0.3515 -2.0298 C.2 1 <0> -0.1226 12 C12 -4.9661 0.4647 -1.9858 C.2 1 <0> -0.0745 13 C13 -6.1681 -0.0638 -1.6120 C.2 1 <0> -0.1295 14 C14 -7.3081 0.7500 -1.5681 C.2 1 <0> -0.1148 15 C15 -8.5208 0.2167 -1.1909 C.2 1 <0> -0.1177 16 C16 -9.6593 1.0294 -1.1471 C.2 1 <0> -0.0825 17 C17 -10.8731 0.4957 -0.7696 C.2 1 <0> -0.1241 18 C18 -12.0110 1.3080 -0.7258 C.2 1 <0> -0.1181 19 C19 -13.2251 0.7741 -0.3482 C.2 1 <0> -0.1187 20 C20 -14.3630 1.5863 -0.3044 C.2 1 <0> -0.1236 21 C21 -15.5768 1.0526 0.0731 C.2 1 <0> -0.0830 22 C22 -16.7153 1.8653 0.1170 C.2 1 <0> -0.1170 23 C23 -17.9280 1.3321 0.4941 C.2 1 <0> -0.1156 24 C24 -19.0681 2.1459 0.5380 C.2 1 <0> -0.1280 25 C25 -20.2700 1.6173 0.9118 C.2 1 <0> -0.0762 26 C26 -21.4135 2.4336 0.9558 C.2 1 <0> -0.1196 27 C27 -22.6102 1.9074 1.3280 C.2 1 <0> -0.0959 28 C28 -23.7764 2.7129 1.3057 C.2 1 <0> -0.0969 29 C29 -23.7863 3.8167 2.0342 C.2 1 <0> -0.1072 30 C30 -24.9561 4.7544 2.1094 C.3 1 <0> -0.0825 31 C31 -25.9130 4.4969 0.9436 C.3 1 <0> -0.1227 32 C32 -26.2081 2.9935 0.8782 C.3 1 <0> -0.1105 33 C33 -24.9281 2.2681 0.4520 C.3 1 <0> -0.0176 34 C34 -24.6244 2.5838 -1.0140 C.3 1 <0> -0.1378 35 C35 -25.1257 0.7595 0.6127 C.3 1 <0> -0.1419 36 C36 -22.5540 4.1518 2.8342 C.3 1 <0> -0.1256 37 C37 -20.3708 0.1588 1.2773 C.3 1 <0> -0.1280 38 C38 -15.6776 -0.4059 0.4386 C.3 1 <0> -0.1267 39 C39 -9.5585 2.4880 -1.5125 C.3 1 <0> -0.1267 40 C40 -4.8653 1.9233 -2.3512 C.3 1 <0> -0.1279 41 H1 -2.4970 -2.9370 -4.5431 H 1 <0> 0.0570 42 H2 -3.5234 -2.2324 -3.2710 H 1 <0> 0.0709 43 H3 -2.9125 -1.2069 -4.5914 H 1 <0> 0.0656 44 H4 1.5773 -0.9953 -0.8564 H 1 <0> 0.0661 45 H5 0.1910 -2.0998 -0.6599 H 1 <0> 0.0643 46 H6 1.2940 -1.2300 -3.3713 H 1 <0> 0.0677 47 H7 1.7641 -2.7417 -2.5503 H 1 <0> 0.0652 48 H8 -0.5128 -3.5606 -2.5821 H 1 <0> 0.0745 49 H9 -0.1390 -2.9911 -4.2240 H 1 <0> 0.0715 50 H10 -1.2900 -0.5286 0.3493 H 1 <0> 0.0544 51 H11 0.0008 0.6958 0.4012 H 1 <0> 0.0558 52 H12 -1.5661 1.0857 -0.3478 H 1 <0> 0.0573 53 H13 -0.2449 1.7843 -2.3889 H 1 <0> 0.0543 54 H14 1.2761 1.2672 -1.6224 H 1 <0> 0.0573 55 H15 0.8049 0.6003 -3.2040 H 1 <0> 0.0574 56 H16 -2.5625 1.2083 -2.7088 H 1 <0> 0.1184 57 H17 -3.8948 -1.3968 -1.7679 H 1 <0> 0.1167 58 H18 -6.2403 -1.1091 -1.3501 H 1 <0> 0.1137 59 H19 -7.2359 1.7952 -1.8300 H 1 <0> 0.1220 60 H20 -8.5930 -0.8285 -0.9290 H 1 <0> 0.1153 61 H21 -10.9453 -0.5496 -0.5077 H 1 <0> 0.1149 62 H22 -11.9388 2.3532 -0.9877 H 1 <0> 0.1173 63 H23 -13.2973 -0.2712 -0.0863 H 1 <0> 0.1173 64 H24 -14.2908 2.6316 -0.5663 H 1 <0> 0.1149 65 H25 -16.6431 2.9106 -0.1450 H 1 <0> 0.1153 66 H26 -18.0002 0.2868 0.7560 H 1 <0> 0.1221 67 H27 -18.9958 3.1911 0.2761 H 1 <0> 0.1138 68 H28 -21.3413 3.4788 0.6939 H 1 <0> 0.1153 69 H29 -22.6725 0.8755 1.6408 H 1 <0> 0.1203 70 H30 -25.4834 4.5996 3.0507 H 1 <0> 0.0738 71 H31 -24.5983 5.7829 2.0628 H 1 <0> 0.0718 72 H32 -26.8412 5.0455 1.1038 H 1 <0> 0.0653 73 H33 -25.4497 4.8200 0.0114 H 1 <0> 0.0671 74 H34 -26.5247 2.6394 1.8593 H 1 <0> 0.0650 75 H35 -26.9945 2.8062 0.1470 H 1 <0> 0.0658 76 H36 -23.7200 2.0573 -1.3192 H 1 <0> 0.0559 77 H37 -25.4597 2.2615 -1.6356 H 1 <0> 0.0566 78 H38 -24.4770 3.6573 -1.1315 H 1 <0> 0.0564 79 H39 -25.4121 0.5380 1.6408 H 1 <0> 0.0554 80 H40 -25.9107 0.4217 -0.0639 H 1 <0> 0.0569 81 H41 -24.1951 0.2438 0.3757 H 1 <0> 0.0573 82 H42 -21.8962 4.7859 2.2398 H 1 <0> 0.0656 83 H43 -22.8432 4.6793 3.7432 H 1 <0> 0.0579 84 H44 -22.0312 3.2325 3.0983 H 1 <0> 0.0698 85 H45 -20.1921 0.0388 2.3458 H 1 <0> 0.0713 86 H46 -21.3671 -0.2092 1.0320 H 1 <0> 0.0676 87 H47 -19.6263 -0.4081 0.7184 H 1 <0> 0.0686 88 H48 -15.4988 -0.5259 1.5071 H 1 <0> 0.0712 89 H49 -16.6738 -0.7739 0.1933 H 1 <0> 0.0670 90 H50 -14.9330 -0.9728 -0.1203 H 1 <0> 0.0691 91 H51 -9.7373 2.6080 -2.5811 H 1 <0> 0.0712 92 H52 -10.3031 3.0549 -0.9537 H 1 <0> 0.0691 93 H53 -8.5623 2.8560 -1.2672 H 1 <0> 0.0670 94 H54 -5.0440 2.0433 -3.4198 H 1 <0> 0.0713 95 H55 -5.6098 2.4902 -1.7924 H 1 <0> 0.0685 96 H56 -3.8690 2.2913 -2.1059 H 1 <0> 0.0676 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 44 1 14 5 45 1 15 6 7 1 16 6 46 1 17 6 47 1 18 7 48 1 19 7 49 1 20 8 50 1 21 8 51 1 22 8 52 1 23 9 53 1 24 9 54 1 25 9 55 1 26 10 11 2 27 10 56 1 28 11 12 1 29 11 57 1 30 12 13 2 31 12 40 1 32 13 14 1 33 13 58 1 34 14 15 2 35 14 59 1 36 15 16 1 37 15 60 1 38 16 17 2 39 16 39 1 40 17 18 1 41 17 61 1 42 18 19 2 43 18 62 1 44 19 20 1 45 19 63 1 46 20 21 2 47 20 64 1 48 21 22 1 49 21 38 1 50 22 23 2 51 22 65 1 52 23 24 1 53 23 66 1 54 24 25 2 55 24 67 1 56 25 26 1 57 25 37 1 58 26 27 2 59 26 68 1 60 27 28 1 61 27 69 1 62 28 33 1 63 28 29 2 64 29 30 1 65 29 36 1 66 30 31 1 67 30 70 1 68 30 71 1 69 31 32 1 70 31 72 1 71 31 73 1 72 32 33 1 73 32 74 1 74 32 75 1 75 33 34 1 76 33 35 1 77 34 76 1 78 34 77 1 79 34 78 1 80 35 79 1 81 35 80 1 82 35 81 1 83 36 82 1 84 36 83 1 85 36 84 1 86 37 85 1 87 37 86 1 88 37 87 1 89 38 88 1 90 38 89 1 91 38 90 1 92 39 91 1 93 39 92 1 94 39 93 1 95 40 94 1 96 40 95 1 97 40 96 1 @MOLECULE ZINC17860482 19 19 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0510 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1111 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1331 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0206 5 H2 -2.0271 -0.1700 0.7230 H 1 <0> 0.1551 6 C4 -1.4203 -2.0508 -0.1222 C.2 1 <0> 0.3949 7 O1 -0.9997 -2.8005 0.7260 O.2 1 <0> -0.2976 8 C5 -2.0677 -2.4040 -1.4531 C.3 1 <0> -0.0044 9 C6 -2.7433 -1.1101 -1.8710 C.2 1 <0> 0.5029 10 O2 -2.0077 -0.1092 -1.3522 O.3 1 <0> -0.2959 11 O3 -3.7443 -1.0003 -2.5387 O.2 1 <0> -0.3635 12 O4 -1.0769 -2.7862 -2.4093 O.3 1 <0> -0.3642 13 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5253 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5595 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0719 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0585 17 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3822 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3888 19 H7 -2.8040 -3.1972 -1.3235 H 1 <0> 0.1403 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 1 12 6 7 2 13 8 9 1 14 8 12 1 15 8 19 1 16 9 10 1 17 9 11 2 18 13 17 1 19 14 18 1 @MOLECULE ZINC12495062 56 57 0 0 0 SMALL USER_CHARGES (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]furan-2-ylidene]pentanoic acid @ATOM 1 C1 -2.0188 6.4286 -13.4386 C.3 1 <0> -0.1538 2 C2 -3.0628 6.2617 -12.3327 C.3 1 <0> -0.1254 3 C3 -2.4171 6.5449 -10.9748 C.3 1 <0> -0.1215 4 C4 -3.4612 6.3781 -9.8689 C.3 1 <0> -0.1166 5 C5 -2.8154 6.6613 -8.5110 C.3 1 <0> -0.1461 6 C6 -3.8595 6.4944 -7.4051 C.3 1 <0> 0.1359 7 H1 -4.3076 5.5033 -7.4750 H 1 <0> 0.1082 8 C7 -3.1969 6.6525 -6.0608 C.2 1 <0> -0.1881 9 C8 -3.6517 7.5350 -5.2062 C.2 1 <0> -0.1407 10 C9 -2.9891 7.6931 -3.8619 C.3 1 <0> -0.0482 11 H2 -2.1420 7.0120 -3.7807 H 1 <0> 0.0948 12 C10 -2.5144 9.1588 -3.6522 C.3 1 <0> 0.1142 13 H3 -2.7386 9.7441 -4.5440 H 1 <0> 0.0578 14 C11 -3.2967 9.7140 -2.4466 C.3 1 <0> -0.1524 15 C12 -3.7076 8.4670 -1.6336 C.3 1 <0> 0.0747 16 H4 -4.5417 8.6341 -0.9522 H 1 <0> 0.0935 17 C13 -4.0028 7.4040 -2.7412 C.3 1 <0> -0.1155 18 H5 -5.0380 7.3989 -3.0825 H 1 <0> 0.1054 19 C14 -3.5826 6.1033 -2.0147 C.3 1 <0> -0.1128 20 C15 -2.6898 6.5786 -0.8838 C.2 1 <0> 0.0349 21 C16 -2.1522 5.8138 0.0439 C.2 1 <0> -0.1825 22 C17 -2.4074 4.3285 0.0370 C.3 1 <0> -0.0744 23 C18 -1.0722 3.5816 0.0266 C.3 1 <0> -0.0935 24 C19 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1580 25 C20 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4572 26 O1 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6412 27 O2 -2.5419 7.9286 -0.9842 O.3 1 <0> -0.3015 28 O3 -1.1114 9.1943 -3.3831 O.3 1 <0> -0.5532 29 O4 -4.8754 7.4881 -7.5552 O.3 1 <0> -0.5583 30 H6 -1.6346 7.4485 -13.4246 H 1 <0> 0.0526 31 H7 -1.1993 5.7293 -13.2731 H 1 <0> 0.0537 32 H8 -2.4788 6.2268 -14.4060 H 1 <0> 0.0524 33 H9 -3.4471 5.2418 -12.3466 H 1 <0> 0.0608 34 H10 -3.8824 6.9610 -12.4982 H 1 <0> 0.0599 35 H11 -2.0329 7.5649 -10.9609 H 1 <0> 0.0595 36 H12 -1.5976 5.8456 -10.8093 H 1 <0> 0.0613 37 H13 -3.8454 5.3582 -9.8828 H 1 <0> 0.0617 38 H14 -4.2807 7.0774 -10.0344 H 1 <0> 0.0671 39 H15 -2.4312 7.6812 -8.4971 H 1 <0> 0.0655 40 H16 -1.9959 5.9620 -8.3455 H 1 <0> 0.0744 41 H17 -2.3472 6.0382 -5.8021 H 1 <0> 0.1184 42 H18 -4.5014 8.1493 -5.4650 H 1 <0> 0.1184 43 H19 -4.1808 10.2548 -2.7845 H 1 <0> 0.0877 44 H20 -2.6592 10.3643 -1.8476 H 1 <0> 0.0835 45 H21 -3.0282 5.4515 -2.6899 H 1 <0> 0.0887 46 H22 -4.4577 5.5880 -1.6189 H 1 <0> 0.0840 47 H23 -1.5284 6.2509 0.8095 H 1 <0> 0.1167 48 H24 -2.9796 4.0623 -0.8517 H 1 <0> 0.0603 49 H25 -2.9712 4.0526 0.9282 H 1 <0> 0.0691 50 H26 -0.5000 3.8479 0.9153 H 1 <0> 0.0610 51 H27 -0.5085 3.8575 -0.8646 H 1 <0> 0.0597 52 H28 -1.9035 1.8075 -0.8691 H 1 <0> 0.0611 53 H29 -1.8950 1.7979 0.9108 H 1 <0> 0.0622 54 H30 -0.7624 10.0833 -3.2312 H 1 <0> 0.3751 55 H31 -4.5478 8.3965 -7.5037 H 1 <0> 0.3722 56 O5 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7803 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 27 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 27 1 43 21 22 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 23 50 1 50 23 51 1 51 24 25 1 52 24 52 1 53 24 53 1 54 25 26 2 55 25 56 1 56 28 54 1 57 29 55 1 @MOLECULE ZINC24690773 17 17 0 0 0 SMALL USER_CHARGES 3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 1.0519 2.3202 0.0045 C.2 1 <0> -0.0443 2 C2 -0.0184 1.5028 0.0103 C.2 1 <0> -0.0078 3 N1 -1.1283 2.3037 0.0192 N.pl3 1 <0> -0.5806 4 H1 -2.1317 1.8530 0.0192 H 1 <0> 0.4442 5 C3 -0.6974 3.5835 0.0266 C.2 1 <0> 0.1731 6 N2 0.6075 3.5857 0.0147 N.2 1 <0> -0.4992 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0295 8 C5 0.1478 -0.5200 1.4350 C.3 1 <0> -0.1508 9 C6 0.1682 -2.0269 1.4267 C.2 1 <0> 0.4592 10 O1 0.0757 -2.6266 0.3819 O.co2 1 <0> -0.6414 11 O2 0.2892 -2.7028 2.5801 O.co2 1 <0> -0.7739 12 H2 2.0866 2.0109 -0.0065 H 1 <0> 0.1643 13 H3 -1.3282 4.4601 0.0362 H 1 <0> 0.2004 14 H4 -0.9367 -0.3812 -0.4298 H 1 <0> 0.0691 15 H5 0.8511 -0.3559 -0.6025 H 1 <0> 0.0875 16 H6 1.0866 -0.1429 1.8668 H 1 <0> 0.0689 17 H7 -0.7011 -0.1681 2.0395 H 1 <0> 0.0606 @BOND 1 1 6 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 13 1 10 7 8 1 11 7 14 1 12 7 15 1 13 8 9 1 14 8 16 1 15 8 17 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC01648312 29 28 0 0 0 SMALL USER_CHARGES ethyl heptanoate @ATOM 1 C1 -7.4480 0.4037 0.0396 C.3 1 <0> -0.1548 2 C2 -6.2986 1.4137 0.0396 C.3 1 <0> -0.1256 3 C3 -4.9634 0.6668 0.0292 C.3 1 <0> -0.1214 4 C4 -3.8141 1.6767 0.0293 C.3 1 <0> -0.1203 5 C5 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1105 6 C6 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1142 7 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4593 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5085 9 O2 1.1389 1.8910 0.0013 O.3 1 <0> -0.3609 10 C8 2.3672 1.1168 -0.0145 C.3 1 <0> 0.0609 11 C9 3.5677 2.0652 -0.0209 C.3 1 <0> -0.1537 12 H1 -7.3859 -0.2172 -0.8541 H 1 <0> 0.0537 13 H2 -7.3775 -0.2269 0.9258 H 1 <0> 0.0537 14 H3 -8.3992 0.9359 0.0470 H 1 <0> 0.0537 15 H4 -6.3607 2.0346 0.9333 H 1 <0> 0.0609 16 H5 -6.3691 2.0443 -0.8466 H 1 <0> 0.0610 17 H6 -4.9014 0.0458 -0.8645 H 1 <0> 0.0628 18 H7 -4.8929 0.0361 0.9155 H 1 <0> 0.0628 19 H8 -3.8761 2.2977 0.9229 H 1 <0> 0.0649 20 H9 -3.8845 2.3074 -0.8570 H 1 <0> 0.0649 21 H10 -2.4168 0.3088 -0.8748 H 1 <0> 0.0720 22 H11 -2.4084 0.2992 0.9051 H 1 <0> 0.0720 23 H12 -1.3915 2.5607 0.9126 H 1 <0> 0.1060 24 H13 -1.4000 2.5704 -0.8673 H 1 <0> 0.1061 25 H14 2.4091 0.4836 0.8717 H 1 <0> 0.0701 26 H15 2.3921 0.4932 -0.9082 H 1 <0> 0.0701 27 H16 4.4898 1.4841 -0.0328 H 1 <0> 0.0809 28 H17 3.5259 2.6984 -0.9071 H 1 <0> 0.0671 29 H18 3.5429 2.6889 0.8727 H 1 <0> 0.0671 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 23 1 19 6 24 1 20 7 8 2 21 7 9 1 22 9 10 1 23 10 11 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE ZINC06036215 66 69 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 2.1683 -4.2531 4.8506 C.3 1 <0> -0.1459 2 C2 0.9072 -4.4941 4.0185 C.3 1 <0> -0.0851 3 H1 0.0683 -3.9629 4.4680 H 1 <0> 0.0695 4 C3 0.6004 -5.9926 3.9799 C.3 1 <0> -0.0922 5 C4 0.2547 -6.4788 5.3887 C.3 1 <0> -0.1566 6 C5 -0.0475 -7.9547 5.3507 C.2 1 <0> 0.4570 7 O1 0.0079 -8.5560 4.3041 O.co2 1 <0> -0.6423 8 C6 1.1306 -3.9824 2.5940 C.3 1 <0> -0.0631 9 H2 1.9747 -4.4977 2.1356 H 1 <0> 0.0758 10 C7 -0.1498 -4.1842 1.7426 C.3 1 <0> -0.1201 11 C8 -0.5401 -2.7798 1.2004 C.3 1 <0> -0.1101 12 C9 0.7902 -2.0272 1.2319 C.3 1 <0> -0.0714 13 H3 1.4292 -2.3695 0.4179 H 1 <0> 0.0818 14 C10 1.3834 -2.4785 2.5965 C.3 1 <0> -0.1124 15 C11 2.8042 -2.0039 2.6012 C.2 1 <0> 0.3783 16 O2 3.7380 -2.7574 2.7372 O.2 1 <0> -0.4413 17 C12 2.9859 -0.5032 2.4227 C.3 1 <0> -0.1613 18 C13 2.1777 0.0180 1.2352 C.3 1 <0> -0.0647 19 H4 2.6698 -0.3099 0.3195 H 1 <0> 0.0890 20 C14 0.7366 -0.5150 1.2431 C.3 1 <0> -0.0715 21 H5 0.2229 -0.1721 2.1412 H 1 <0> 0.0965 22 C15 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1124 23 H6 -1.0207 -0.3808 0.0049 H 1 <0> 0.0591 24 C16 -0.0187 1.5253 0.0104 C.3 1 <0> -0.1503 25 C17 1.4178 2.0527 -0.0005 C.3 1 <0> -0.0621 26 H7 1.4056 3.1426 0.0010 H 1 <0> 0.0657 27 C18 2.1521 1.5479 1.2436 C.3 1 <0> -0.0484 28 C19 3.5879 2.0784 1.2348 C.3 1 <0> -0.1088 29 C20 4.3078 1.5732 -0.0173 C.3 1 <0> -0.1550 30 C21 3.5736 2.0710 -1.2637 C.3 1 <0> 0.1059 31 H8 3.5632 3.1609 -1.2680 H 1 <0> 0.0432 32 C22 2.1361 1.5475 -1.2538 C.3 1 <0> -0.1401 33 O3 4.2449 1.5969 -2.4328 O.3 1 <0> -0.5678 34 C23 1.4329 2.0402 2.5011 C.3 1 <0> -0.1519 35 O4 0.6746 -0.4642 -1.1719 O.3 1 <0> -0.5495 36 C24 0.6044 -1.8310 3.7432 C.3 1 <0> -0.1460 37 H9 3.0073 -4.7843 4.4011 H 1 <0> 0.0560 38 H10 2.3869 -3.1856 4.8781 H 1 <0> 0.0443 39 H11 2.0092 -4.6176 5.8654 H 1 <0> 0.0551 40 H12 -0.2447 -6.1734 3.3156 H 1 <0> 0.0614 41 H13 1.4731 -6.5328 3.6129 H 1 <0> 0.0580 42 H14 1.0998 -6.2980 6.0530 H 1 <0> 0.0630 43 H15 -0.6180 -5.9386 5.7557 H 1 <0> 0.0590 44 H16 -0.9528 -4.5824 2.3629 H 1 <0> 0.0737 45 H17 0.0537 -4.8621 0.9138 H 1 <0> 0.0653 46 H18 -1.2701 -2.3022 1.8540 H 1 <0> 0.0666 47 H19 -0.9218 -2.8479 0.1817 H 1 <0> 0.0663 48 H20 2.6722 -0.0293 3.2455 H 1 <0> 0.0886 49 H21 4.0422 -0.2860 2.2637 H 1 <0> 0.0844 50 H22 -0.5454 1.8867 -0.8728 H 1 <0> 0.0655 51 H23 -0.5284 1.8771 0.9074 H 1 <0> 0.0770 52 H24 3.5728 3.1683 1.2308 H 1 <0> 0.0623 53 H25 4.1116 1.7253 2.1232 H 1 <0> 0.0683 54 H26 5.3312 1.9485 -0.0243 H 1 <0> 0.0599 55 H27 4.3206 0.4833 -0.0142 H 1 <0> 0.0757 56 H28 1.6132 1.9047 -2.1410 H 1 <0> 0.0576 57 H29 2.1463 0.4576 -1.2522 H 1 <0> 0.1306 58 H30 5.1631 1.8913 -2.5058 H 1 <0> 0.3738 59 H31 1.9599 1.6811 3.3852 H 1 <0> 0.0586 60 H32 1.4152 3.1300 2.5064 H 1 <0> 0.0549 61 H33 0.4113 1.6601 2.5077 H 1 <0> 0.0633 62 H34 0.2617 -0.1797 -1.9987 H 1 <0> 0.3747 63 H35 -0.4414 -2.1335 3.6884 H 1 <0> 0.0721 64 H36 1.0260 -2.1520 4.6957 H 1 <0> 0.0705 65 H37 0.6736 -0.7462 3.6624 H 1 <0> 0.0580 66 O5 -0.3782 -8.6014 6.4795 O.co2 1 <0> -0.7814 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 44 1 21 10 45 1 22 11 12 1 23 11 46 1 24 11 47 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 36 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 48 1 34 17 49 1 35 18 19 1 36 18 27 1 37 18 20 1 38 20 21 1 39 20 22 1 40 22 23 1 41 22 24 1 42 22 35 1 43 24 25 1 44 24 50 1 45 24 51 1 46 25 26 1 47 25 32 1 48 25 27 1 49 27 28 1 50 27 34 1 51 28 29 1 52 28 52 1 53 28 53 1 54 29 30 1 55 29 54 1 56 29 55 1 57 30 31 1 58 30 32 1 59 30 33 1 60 32 56 1 61 32 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @MOLECULE ZINC06036223 64 67 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 1.4049 1.7011 2.5609 C.3 1 <0> -0.1536 2 C2 0.0111 1.0724 2.5063 C.3 1 <0> -0.0859 3 H1 0.1037 -0.0125 2.4560 H 1 <0> 0.0696 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0932 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1568 6 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4566 7 O1 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6429 8 C6 -0.7725 1.4597 3.7620 C.3 1 <0> -0.0701 9 H2 -0.8643 2.5437 3.8299 H 1 <0> 0.0682 10 C7 -2.1751 0.8024 3.7434 C.3 1 <0> -0.1213 11 C8 -2.2777 -0.0477 5.0392 C.3 1 <0> -0.1148 12 C9 -1.2661 0.6266 5.9724 C.3 1 <0> -0.0828 13 H3 -1.6716 1.5619 6.3583 H 1 <0> 0.0701 14 C10 -0.0843 0.9067 5.0060 C.3 1 <0> -0.0533 15 C11 0.8664 1.8449 5.7249 C.3 1 <0> -0.1068 16 C12 1.4288 1.0802 6.9333 C.3 1 <0> -0.1192 17 C13 0.3190 0.5879 7.8579 C.3 1 <0> -0.0656 18 H4 -0.1817 1.4563 8.2860 H 1 <0> 0.0615 19 C14 -0.7446 -0.2310 7.1114 C.3 1 <0> -0.0681 20 H5 -0.2991 -1.1460 6.7210 H 1 <0> 0.0806 21 C15 -1.8772 -0.5496 8.0924 C.3 1 <0> -0.0837 22 C16 -1.3106 -1.2546 9.2902 C.2 1 <0> -0.1508 23 C17 -0.0800 -1.1054 9.6843 C.2 1 <0> -0.1089 24 C18 0.9186 -0.2260 8.9924 C.3 1 <0> -0.0125 25 C19 1.5578 0.7069 10.0250 C.3 1 <0> -0.1041 26 C20 2.1563 -0.1260 11.1602 C.3 1 <0> -0.1145 27 C21 1.0315 -0.8693 11.8827 C.3 1 <0> 0.1079 28 H6 0.2859 -0.1532 12.2283 H 1 <0> 0.0541 29 C22 0.3765 -1.8637 10.9194 C.3 1 <0> -0.1156 30 O2 1.5694 -1.5750 13.0028 O.3 1 <0> -0.5700 31 C23 2.0180 -1.1175 8.4115 C.3 1 <0> -0.1489 32 C24 0.6296 -0.4030 4.6654 C.3 1 <0> -0.1544 33 H7 1.3124 2.7860 2.6112 H 1 <0> 0.0498 34 H8 1.9321 1.3401 3.4439 H 1 <0> 0.0574 35 H9 1.9632 1.4252 1.6663 H 1 <0> 0.0552 36 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0562 37 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0604 38 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0587 39 H13 1.0099 1.4631 0.0003 H 1 <0> 0.0626 40 H14 -2.9483 1.5707 3.7377 H 1 <0> 0.0603 41 H15 -2.2770 0.1631 2.8665 H 1 <0> 0.0693 42 H16 -3.2831 0.0058 5.4569 H 1 <0> 0.0585 43 H17 -1.9939 -1.0821 4.8454 H 1 <0> 0.0646 44 H18 1.6784 2.1340 5.0576 H 1 <0> 0.0692 45 H19 0.3294 2.7315 6.0619 H 1 <0> 0.0593 46 H20 2.0003 0.2232 6.5767 H 1 <0> 0.0746 47 H21 2.0918 1.7393 7.4936 H 1 <0> 0.0569 48 H22 -2.6104 -1.1921 7.6048 H 1 <0> 0.0704 49 H23 -2.3576 0.3764 8.4085 H 1 <0> 0.0715 50 H24 -1.9545 -1.9161 9.8509 H 1 <0> 0.1007 51 H25 2.3531 1.2828 9.5517 H 1 <0> 0.0723 52 H26 0.8017 1.3860 10.4188 H 1 <0> 0.0640 53 H27 2.6666 0.5319 11.8636 H 1 <0> 0.0681 54 H28 2.8672 -0.8473 10.7570 H 1 <0> 0.0749 55 H29 -0.4823 -2.3306 11.4017 H 1 <0> 0.0670 56 H30 1.0983 -2.6291 10.6342 H 1 <0> 0.0787 57 H31 0.9109 -2.0707 13.5086 H 1 <0> 0.3763 58 H32 2.7850 -0.4949 7.9508 H 1 <0> 0.0645 59 H33 2.4633 -1.7118 9.2093 H 1 <0> 0.0547 60 H34 1.5889 -1.7808 7.6604 H 1 <0> 0.0562 61 H35 1.3936 -0.2148 3.9111 H 1 <0> 0.0661 62 H36 1.0974 -0.8061 5.5637 H 1 <0> 0.0566 63 H37 -0.0935 -1.1211 4.2788 H 1 <0> 0.0549 64 O3 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7812 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 2 15 6 64 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 40 1 21 10 41 1 22 11 12 1 23 11 42 1 24 11 43 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 32 1 30 15 16 1 31 15 44 1 32 15 45 1 33 16 17 1 34 16 46 1 35 16 47 1 36 17 18 1 37 17 24 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 48 1 43 21 49 1 44 22 23 2 45 22 50 1 46 23 29 1 47 23 24 1 48 24 25 1 49 24 31 1 50 25 26 1 51 25 51 1 52 25 52 1 53 26 27 1 54 26 53 1 55 26 54 1 56 27 28 1 57 27 29 1 58 27 30 1 59 29 55 1 60 29 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 32 63 1 @MOLECULE ZINC00901380 14 13 0 0 0 SMALL USER_CHARGES 2-amino-4-nitrido-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0318 2 C2 -0.7246 1.5734 -1.1845 C.1 1 <0> 0.1748 3 N1 -1.2741 1.9498 -2.1049 N.1 1 <0> -0.3987 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0110 5 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1478 6 C4 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4590 7 O1 0.7129 1.6325 3.1297 O.co2 1 <0> -0.6065 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1573 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.1312 10 H4 -1.1648 3.3997 2.1238 H 1 <0> 0.4395 11 H5 0.3165 3.3498 1.3694 H 1 <0> 0.4380 12 O2 -0.3642 -0.2772 2.8531 O.co2 1 <0> -0.6916 13 N2 -0.6555 3.0502 1.3138 N.4 1 <0> -0.6285 14 H6 -1.0768 3.4365 0.4609 H 1 <0> 0.4205 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 3 6 4 5 1 7 4 6 1 8 4 13 1 9 6 7 2 10 6 12 1 11 10 13 1 12 11 13 1 13 13 14 1 @MOLECULE ZINC04763049 23 22 0 0 0 SMALL USER_CHARGES 2-acetylaminopentanoic acid @ATOM 1 C1 -0.7799 1.4647 3.7621 C.3 1 <0> -0.1497 2 C2 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1228 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1085 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0990 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0872 6 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4574 7 O1 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6311 8 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.7004 9 C6 2.3184 0.9327 -0.6846 C.2 1 <0> 0.5091 10 O2 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5560 11 C7 3.7322 1.4544 -0.6953 C.3 1 <0> -0.1668 12 H2 -0.7173 2.5517 3.8133 H 1 <0> 0.0513 13 H3 -1.8265 1.1624 3.7269 H 1 <0> 0.0540 14 H4 -0.3061 1.0317 4.6431 H 1 <0> 0.0480 15 H5 -0.1264 -0.1157 2.4522 H 1 <0> 0.0595 16 H6 0.9829 1.2737 2.5386 H 1 <0> 0.0570 17 H7 -0.6662 2.6662 1.3180 H 1 <0> 0.0592 18 H8 -1.7755 1.2768 1.2315 H 1 <0> 0.0851 19 H9 1.5832 2.4038 0.4817 H 1 <0> 0.3912 20 H10 4.2851 1.0226 0.1390 H 1 <0> 0.0840 21 H11 4.2145 1.1777 -1.6328 H 1 <0> 0.0865 22 H12 3.7196 2.5401 -0.5998 H 1 <0> 0.0753 23 O3 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7685 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 23 1 16 8 9 am 17 8 19 1 18 9 10 2 19 9 11 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC06036227 66 69 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 3.0516 4.1280 -1.3074 C.3 1 <0> -0.1511 2 C2 2.2972 4.3921 -0.0028 C.3 1 <0> -0.0870 3 H1 2.9059 4.0671 0.8410 H 1 <0> 0.0706 4 C3 0.9789 3.6156 -0.0098 C.3 1 <0> -0.0937 5 C4 1.2716 2.1139 -0.0113 C.3 1 <0> -0.1570 6 C5 -0.0269 1.3490 -0.0182 C.2 1 <0> 0.4567 7 O1 -1.0784 1.9440 -0.0266 O.co2 1 <0> -0.6428 8 C6 2.0068 5.8889 0.1244 C.3 1 <0> -0.0698 9 H2 1.4549 6.2413 -0.7470 H 1 <0> 0.0669 10 C7 1.2040 6.1718 1.4186 C.3 1 <0> -0.1216 11 C8 2.0473 7.1863 2.2423 C.3 1 <0> -0.1138 12 C9 2.9013 7.8714 1.1698 C.3 1 <0> -0.0830 13 H3 2.3000 8.5816 0.6022 H 1 <0> 0.0677 14 C10 3.3086 6.6687 0.2761 C.3 1 <0> -0.0534 15 C11 3.9136 7.2312 -0.9950 C.3 1 <0> -0.1055 16 C12 5.1805 7.9883 -0.6211 C.3 1 <0> -0.1183 17 C13 4.8959 9.0842 0.4000 C.3 1 <0> -0.0682 18 H4 4.2533 9.8293 -0.0690 H 1 <0> 0.0675 19 C14 4.1850 8.5270 1.6430 C.3 1 <0> -0.0737 20 H5 4.8118 7.7897 2.1446 H 1 <0> 0.0820 21 C15 3.8731 9.6773 2.6013 C.3 1 <0> -0.1152 22 C16 5.1773 10.3574 3.0229 C.3 1 <0> -0.1178 23 C17 5.8906 10.9067 1.7856 C.3 1 <0> -0.0672 24 H6 6.8178 11.3944 2.0863 H 1 <0> 0.0739 25 C18 6.2058 9.7554 0.8272 C.3 1 <0> -0.0450 26 C19 6.9169 10.3068 -0.4106 C.3 1 <0> -0.1047 27 C20 6.0108 11.3205 -1.1124 C.3 1 <0> -0.1538 28 C21 5.6932 12.4703 -0.1543 C.3 1 <0> 0.1056 29 H7 5.0459 13.1912 -0.6537 H 1 <0> 0.0488 30 C22 4.9837 11.9205 1.0846 C.3 1 <0> -0.1104 31 O2 6.9079 13.1126 0.2382 O.3 1 <0> -0.5635 32 C23 7.1081 8.7383 1.5289 C.3 1 <0> -0.1460 33 C24 4.3439 5.8098 1.0051 C.3 1 <0> -0.1509 34 H8 4.0287 4.6094 -1.2660 H 1 <0> 0.0539 35 H9 3.1811 3.0540 -1.4412 H 1 <0> 0.0561 36 H10 2.4825 4.5325 -2.1445 H 1 <0> 0.0490 37 H11 0.4089 3.8756 -0.9017 H 1 <0> 0.0559 38 H12 0.4013 3.8724 0.8782 H 1 <0> 0.0612 39 H13 1.8417 1.8539 0.8807 H 1 <0> 0.0587 40 H14 1.8492 1.8571 -0.8992 H 1 <0> 0.0628 41 H15 0.2344 6.6036 1.1705 H 1 <0> 0.0599 42 H16 1.0697 5.2499 1.9845 H 1 <0> 0.0702 43 H17 2.6779 6.6682 2.9648 H 1 <0> 0.0640 44 H18 1.4034 7.9095 2.7428 H 1 <0> 0.0577 45 H19 4.1532 6.4198 -1.6823 H 1 <0> 0.0668 46 H20 3.2135 7.9219 -1.4649 H 1 <0> 0.0558 47 H21 5.6090 8.4380 -1.5169 H 1 <0> 0.0573 48 H22 5.8968 7.2839 -0.1982 H 1 <0> 0.0661 49 H23 3.2303 10.4022 2.1018 H 1 <0> 0.0597 50 H24 3.3647 9.2878 3.4833 H 1 <0> 0.0600 51 H25 4.9553 11.1761 3.7075 H 1 <0> 0.0566 52 H26 5.8207 9.6321 3.5209 H 1 <0> 0.0639 53 H27 7.1444 9.4885 -1.0938 H 1 <0> 0.0629 54 H28 7.8428 10.7956 -0.1075 H 1 <0> 0.0637 55 H29 5.0841 10.8320 -1.4136 H 1 <0> 0.0749 56 H30 6.5182 11.7119 -1.9941 H 1 <0> 0.0593 57 H31 4.0563 11.4322 0.7852 H 1 <0> 0.0813 58 H32 4.7586 12.7396 1.7676 H 1 <0> 0.0638 59 H33 7.4113 13.4857 -0.4983 H 1 <0> 0.3725 60 H34 6.5988 8.3479 2.4100 H 1 <0> 0.0616 61 H35 7.3319 7.9190 0.8457 H 1 <0> 0.0559 62 H36 8.0363 9.2235 1.8309 H 1 <0> 0.0498 63 H37 4.6146 4.9586 0.3804 H 1 <0> 0.0616 64 H38 5.2323 6.4073 1.2099 H 1 <0> 0.0574 65 H39 3.9225 5.4517 1.9444 H 1 <0> 0.0551 66 O3 -0.0152 0.0068 -0.0205 O.co2 1 <0> -0.7813 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 45 1 32 15 46 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 17 25 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 1 45 22 51 1 46 22 52 1 47 23 24 1 48 23 30 1 49 23 25 1 50 25 26 1 51 25 32 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 30 1 60 28 31 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @MOLECULE ZINC01506908 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0968 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1196 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0860 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0894 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1533 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1013 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0837 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> -0.0446 9 H1 -1.8071 -0.0777 -1.9628 H 1 <0> 0.1348 10 C9 -3.1004 -1.6867 -1.4219 C.2 1 <0> 0.4911 11 O1 -4.0847 -1.0550 -1.0777 O.co2 1 <0> -0.6333 12 O2 -3.2119 -2.8528 -1.7600 O.co2 1 <0> -0.6706 13 N1 -0.7770 -1.9035 -2.1002 N.4 1 <0> -0.6143 14 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4881 15 O4 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4872 16 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1398 17 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1402 18 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1333 19 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.0931 20 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.1224 21 H7 -1.0753 -2.0702 -3.0496 H 1 <0> 0.4332 22 H8 0.1299 -1.4613 -2.1052 H 1 <0> 0.4124 23 H9 3.9367 -0.8389 0.8430 H 1 <0> 0.3937 24 H10 3.8938 2.3101 0.8602 H 1 <0> 0.3930 25 H11 -0.7203 -2.7816 -1.6064 H 1 <0> 0.4306 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 25 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC03852211 18 17 0 0 0 SMALL USER_CHARGES (2S,3S)-1,4-bis-sulfanylbutane-2,3-diol @ATOM 1 C1 3.4743 5.2378 -0.0036 C.3 1 <0> -0.1009 2 C2 3.3356 3.7198 -0.1355 C.3 1 <0> 0.0985 3 H1 3.7057 3.4046 -1.1111 H 1 <0> 0.1229 4 C3 1.8630 3.3284 0.0021 C.3 1 <0> 0.0985 5 H2 1.2972 3.7432 -0.8321 H 1 <0> 0.1229 6 C4 1.7378 1.8035 -0.0048 C.3 1 <0> -0.1009 7 S1 -0.0162 1.3408 0.0094 S.3 1 <0> -0.2286 8 O1 1.3462 3.8431 1.2310 O.3 1 <0> -0.5424 9 O2 4.0964 3.0809 0.8917 O.3 1 <0> -0.5424 10 S2 5.1963 5.7168 -0.3134 S.3 1 <0> -0.2286 11 H3 2.8250 5.7265 -0.7300 H 1 <0> 0.0962 12 H4 3.1878 5.5427 1.0029 H 1 <0> 0.0944 13 H5 2.2286 1.3946 0.8783 H 1 <0> 0.0944 14 H6 2.2116 1.4042 -0.9016 H 1 <0> 0.0962 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0854 16 H8 1.8032 3.5157 2.0177 H 1 <0> 0.3744 17 H9 3.8214 3.3157 1.7885 H 1 <0> 0.3744 18 H10 5.1927 7.0542 -0.1708 H 1 <0> 0.0854 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 10 18 1 @MOLECULE ZINC06036231 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -1.4290 -0.5329 -0.1129 C.3 1 <0> -0.1535 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0857 3 H1 0.4501 -0.3665 0.9272 H 1 <0> 0.0692 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0931 5 C4 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1567 6 C5 -0.7552 3.5260 1.2775 C.2 1 <0> 0.4566 7 O1 -0.2490 4.1421 0.3697 O.co2 1 <0> -0.6428 8 C6 0.8250 -0.4964 -1.1902 C.3 1 <0> -0.0695 9 H2 0.3820 -0.1489 -2.1235 H 1 <0> 0.0678 10 C7 2.2882 -0.0014 -1.0735 C.3 1 <0> -0.1199 11 C8 3.1827 -1.2711 -1.0882 C.3 1 <0> -0.1153 12 C9 2.3044 -2.3011 -1.8070 C.3 1 <0> -0.0767 13 H3 2.2986 -2.1123 -2.8805 H 1 <0> 0.0792 14 C10 0.9125 -2.0188 -1.1792 C.3 1 <0> -0.0546 15 C11 -0.1175 -2.7634 -2.0055 C.3 1 <0> -0.1062 16 C12 0.1699 -4.2662 -1.8488 C.3 1 <0> -0.1201 17 C13 1.5925 -4.6074 -2.2785 C.3 1 <0> -0.0651 18 H4 1.6830 -4.4129 -3.3472 H 1 <0> 0.0796 19 C14 2.6295 -3.7566 -1.5288 C.3 1 <0> -0.0654 20 H5 2.5780 -3.9469 -0.4568 H 1 <0> 0.0893 21 C15 4.0271 -4.0985 -2.0475 C.3 1 <0> 0.1109 22 H6 4.7671 -3.4928 -1.5244 H 1 <0> 0.0527 23 C16 4.3138 -5.5810 -1.7996 C.3 1 <0> -0.1523 24 C17 3.2762 -6.4329 -2.5334 C.3 1 <0> -0.0594 25 H7 3.4799 -7.4885 -2.3538 H 1 <0> 0.0685 26 C18 1.8766 -6.0884 -2.0189 C.3 1 <0> -0.0461 27 C19 0.8403 -6.9424 -2.7524 C.3 1 <0> -0.1032 28 C20 0.9148 -6.6557 -4.2534 C.3 1 <0> -0.1526 29 C21 2.3139 -6.9977 -4.7694 C.3 1 <0> 0.1035 30 H8 2.3671 -6.7925 -5.8386 H 1 <0> 0.0464 31 C22 3.3516 -6.1467 -4.0347 C.3 1 <0> -0.1345 32 O2 2.5826 -8.3817 -4.5360 O.3 1 <0> -0.5666 33 C23 1.8006 -6.3710 -0.5172 C.3 1 <0> -0.1485 34 O3 4.0945 -3.8280 -3.4490 O.3 1 <0> -0.5514 35 C24 0.8831 -2.5281 0.2633 C.3 1 <0> -0.1561 36 H9 -1.8771 -0.1705 -1.0381 H 1 <0> 0.0497 37 H10 -1.4142 -1.6228 -0.1189 H 1 <0> 0.0575 38 H11 -2.0153 -0.1821 0.7365 H 1 <0> 0.0548 39 H12 1.0039 1.9031 0.0027 H 1 <0> 0.0603 40 H13 -0.5459 1.8868 -0.8726 H 1 <0> 0.0561 41 H14 -1.7574 1.6419 1.2770 H 1 <0> 0.0625 42 H15 -0.2076 1.6581 2.1523 H 1 <0> 0.0586 43 H16 2.5349 0.6398 -1.9198 H 1 <0> 0.0600 44 H17 2.4258 0.5424 -0.1389 H 1 <0> 0.0682 45 H18 4.1006 -1.0897 -1.6473 H 1 <0> 0.0576 46 H19 3.4065 -1.5969 -0.0724 H 1 <0> 0.0613 47 H20 -0.0301 -2.4765 -3.0534 H 1 <0> 0.0587 48 H21 -1.1199 -2.5377 -1.6418 H 1 <0> 0.0669 49 H22 -0.5329 -4.8297 -2.4624 H 1 <0> 0.0572 50 H23 0.0355 -4.5480 -0.8044 H 1 <0> 0.0665 51 H24 5.3102 -5.8247 -2.1685 H 1 <0> 0.0600 52 H25 4.2620 -5.7870 -0.7305 H 1 <0> 0.0723 53 H26 1.0465 -7.9977 -2.5732 H 1 <0> 0.0626 54 H27 -0.1567 -6.6995 -2.3849 H 1 <0> 0.0622 55 H28 0.1762 -7.2632 -4.7764 H 1 <0> 0.0569 56 H29 0.7095 -5.6003 -4.4323 H 1 <0> 0.0755 57 H30 3.1476 -5.0911 -4.2140 H 1 <0> 0.1302 58 H31 4.3485 -6.3914 -4.4015 H 1 <0> 0.0540 59 H32 1.9628 -8.9817 -4.9729 H 1 <0> 0.3696 60 H33 2.5393 -5.7626 0.0048 H 1 <0> 0.0589 61 H34 0.8037 -6.1255 -0.1512 H 1 <0> 0.0569 62 H35 2.0048 -7.4261 -0.3352 H 1 <0> 0.0498 63 H36 4.9546 -4.0221 -3.8461 H 1 <0> 0.3715 64 H37 -0.0577 -2.2388 0.7316 H 1 <0> 0.0659 65 H38 0.9719 -3.6144 0.2670 H 1 <0> 0.0569 66 H39 1.7142 -2.0937 0.8189 H 1 <0> 0.0542 67 O4 -1.3359 4.1838 2.2934 O.co2 1 <0> -0.7815 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC08403210 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3830 0.0096 C.ar 1 <0> -0.1501 2 C2 1.1706 2.0890 0.0021 C.ar 1 <0> -0.0703 3 C3 2.3781 1.4136 -0.0135 C.ar 1 <0> -0.0896 4 C4 2.3989 0.0301 -0.0211 C.ar 1 <0> -0.0675 5 C5 1.2137 -0.6795 -0.0136 C.ar 1 <0> -0.2076 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1473 7 O1 -1.1651 -0.7005 0.0099 O.3 1 <0> -0.2768 8 C7 -1.0700 -2.1263 0.0013 C.3 1 <0> -0.0096 9 C8 -2.4541 -2.7222 0.0118 C.2 1 <0> 0.5012 10 O2 -3.4315 -1.9935 0.0254 O.co2 1 <0> -0.6701 11 O3 -2.5965 -3.9331 0.0067 O.co2 1 <0> -0.6859 12 Cl1 3.8689 2.3031 -0.0241 Cl 1 <0> -0.0870 13 H1 -0.9590 1.9105 0.0260 H 1 <0> 0.1399 14 H2 1.1564 3.1689 0.0080 H 1 <0> 0.1347 15 H3 3.3424 -0.4953 -0.0333 H 1 <0> 0.1305 16 H4 1.2303 -1.7593 -0.0203 H 1 <0> 0.1373 17 H5 -0.5419 -2.4498 -0.8957 H 1 <0> 0.0618 18 H6 -0.5243 -2.4593 0.8841 H 1 <0> 0.0618 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 17 1 16 8 18 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC02559930 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 1.3026 1.9446 2.4190 C.3 1 <0> -0.1515 2 C2 0.0355 1.0914 2.5051 C.3 1 <0> -0.0872 3 H1 0.3104 0.0394 2.5823 H 1 <0> 0.0708 4 C3 -0.8107 1.3066 1.2487 C.3 1 <0> -0.0936 5 C4 -0.0525 0.7831 0.0273 C.3 1 <0> -0.1565 6 C5 -0.8859 0.9951 -1.2102 C.2 1 <0> 0.4567 7 O1 -1.9747 1.5119 -1.1241 O.co2 1 <0> -0.6429 8 C6 -0.7712 1.4995 3.7395 C.3 1 <0> -0.0691 9 H2 -0.9887 2.5672 3.7117 H 1 <0> 0.0662 10 C7 -2.0859 0.6836 3.8153 C.3 1 <0> -0.1259 11 C8 -2.0687 -0.0483 5.1851 C.3 1 <0> -0.0973 12 C9 -1.1325 0.8241 6.0283 C.3 1 <0> -0.0757 13 H3 -1.6326 1.7383 6.3480 H 1 <0> 0.0647 14 C10 -0.0053 1.1491 5.0110 C.3 1 <0> -0.0555 15 C11 0.8469 2.2487 5.6135 C.3 1 <0> -0.1075 16 C12 1.5071 1.6755 6.8788 C.3 1 <0> -0.1162 17 C13 0.4636 1.1639 7.8660 C.3 1 <0> -0.0674 18 H4 -0.1274 2.0075 8.2227 H 1 <0> 0.0685 19 C14 -0.4770 0.1395 7.2130 C.3 1 <0> -0.0679 20 H5 0.0971 -0.7211 6.8696 H 1 <0> 0.0893 21 C15 -1.5193 -0.3104 8.2377 C.3 1 <0> 0.1110 22 H6 -2.0915 0.5530 8.5771 H 1 <0> 0.0499 23 C16 -0.8141 -0.9567 9.4320 C.3 1 <0> -0.1502 24 C17 0.1281 0.0603 10.0795 C.3 1 <0> -0.0636 25 H7 0.6280 -0.3983 10.9327 H 1 <0> 0.0797 26 C18 1.1529 0.5199 9.0698 C.3 1 <0> -0.0481 27 C19 2.1139 1.5280 9.7048 C.3 1 <0> -0.1038 28 C20 1.3083 2.7406 10.1757 C.3 1 <0> -0.1560 29 C21 0.2615 2.2914 11.1970 C.3 1 <0> 0.1064 30 H8 -0.3135 3.1550 11.5314 H 1 <0> 0.0502 31 C22 -0.6788 1.2721 10.5509 C.3 1 <0> -0.1138 32 O2 0.9157 1.6924 12.3173 O.3 1 <0> -0.5636 33 C23 1.9501 -0.7020 8.6092 C.3 1 <0> -0.1512 34 O3 -2.4014 -1.2593 7.6347 O.3 1 <0> -0.5571 35 C24 0.8506 -0.0965 4.7726 C.3 1 <0> -0.1505 36 H9 1.8767 1.8364 3.3392 H 1 <0> 0.0554 37 H10 1.9060 1.6146 1.5733 H 1 <0> 0.0541 38 H11 1.0277 2.9906 2.2831 H 1 <0> 0.0493 39 H12 -1.0109 2.3707 1.1235 H 1 <0> 0.0555 40 H13 -1.7535 0.7688 1.3491 H 1 <0> 0.0616 41 H14 0.1478 -0.2810 0.1526 H 1 <0> 0.0587 42 H15 0.8903 1.3208 -0.0731 H 1 <0> 0.0620 43 H16 -2.9449 1.3523 3.7591 H 1 <0> 0.0575 44 H17 -2.1229 -0.0427 3.0034 H 1 <0> 0.0688 45 H18 -1.6659 -1.0556 5.0791 H 1 <0> 0.0649 46 H19 -3.0667 -0.0775 5.6224 H 1 <0> 0.0618 47 H20 1.6134 2.5556 4.9019 H 1 <0> 0.0687 48 H21 0.2208 3.1019 5.8747 H 1 <0> 0.0583 49 H22 2.1648 0.8533 6.5968 H 1 <0> 0.0695 50 H23 2.0986 2.4560 7.3574 H 1 <0> 0.0597 51 H24 -1.5569 -1.2796 10.1614 H 1 <0> 0.0602 52 H25 -0.2400 -1.8187 9.0920 H 1 <0> 0.0742 53 H26 2.8608 1.8477 8.9781 H 1 <0> 0.0666 54 H27 2.6112 1.0680 10.5588 H 1 <0> 0.0654 55 H28 0.8096 3.1994 9.3219 H 1 <0> 0.0756 56 H29 1.9789 3.4653 10.6374 H 1 <0> 0.0606 57 H30 -1.1794 1.7296 9.6975 H 1 <0> 0.0800 58 H31 -1.4233 0.9517 11.2797 H 1 <0> 0.0648 59 H32 1.5287 2.2827 12.7766 H 1 <0> 0.3736 60 H33 2.7020 -0.3927 7.8832 H 1 <0> 0.0569 61 H34 2.4410 -1.1603 9.4678 H 1 <0> 0.0509 62 H35 1.2754 -1.4236 8.1485 H 1 <0> 0.0622 63 H36 -3.0900 -1.5887 8.2284 H 1 <0> 0.3698 64 H37 1.6247 0.1295 4.0392 H 1 <0> 0.0609 65 H38 1.3160 -0.4024 5.7096 H 1 <0> 0.0562 66 H39 0.2209 -0.9040 4.3991 H 1 <0> 0.0568 67 O4 -0.4188 0.6098 -2.4081 O.co2 1 <0> -0.7817 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC04763053 23 22 0 0 0 SMALL USER_CHARGES 2-acetylaminopentanoic acid @ATOM 1 C1 -2.8041 4.5500 -2.3972 C.3 1 <0> -0.1497 2 C2 -2.7052 3.6648 -1.1532 C.3 1 <0> -0.1228 3 C3 -1.4284 2.8250 -1.2251 C.3 1 <0> -0.1084 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0993 5 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0872 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4573 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6313 8 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7011 9 C6 -2.8635 0.4451 1.1808 C.2 1 <0> 0.5090 10 O2 -2.3426 0.7710 2.2265 O.2 1 <0> -0.5555 11 C7 -3.9956 -0.5496 1.1808 C.3 1 <0> -0.1689 12 H2 -2.8315 3.9228 -3.2882 H 1 <0> 0.0514 13 H3 -3.7138 5.1484 -2.3460 H 1 <0> 0.0480 14 H4 -1.9376 5.2096 -2.4436 H 1 <0> 0.0540 15 H5 -3.5718 3.0053 -1.1068 H 1 <0> 0.0570 16 H6 -2.6779 4.2921 -0.2622 H 1 <0> 0.0595 17 H7 -0.5618 3.4845 -1.2715 H 1 <0> 0.0851 18 H8 -1.4558 2.1977 -2.1161 H 1 <0> 0.0592 19 H9 -2.8466 0.7121 -0.8174 H 1 <0> 0.3912 20 H10 -3.7156 -1.4186 0.5853 H 1 <0> 0.0842 21 H11 -4.2045 -0.8623 2.2039 H 1 <0> 0.0847 22 H12 -4.8853 -0.0875 0.7532 H 1 <0> 0.0791 23 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7685 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 23 1 16 8 9 am 17 8 19 1 18 9 10 2 19 9 11 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC06036234 66 69 0 0 0 SMALL USER_CHARGES 4-(3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -0.3886 -0.3973 -2.3917 C.3 1 <0> -0.1493 2 C2 -0.0409 1.0893 -2.4908 C.3 1 <0> -0.0901 3 H1 1.0111 1.1997 -2.7537 H 1 <0> 0.0712 4 C3 -0.3036 1.7654 -1.1436 C.3 1 <0> -0.0944 5 C4 0.6510 1.1957 -0.0923 C.3 1 <0> -0.1568 6 C5 0.3922 1.8616 1.2346 C.2 1 <0> 0.4566 7 O1 -0.4674 2.7053 1.3296 O.co2 1 <0> -0.6418 8 C6 -0.9073 1.7450 -3.5680 C.3 1 <0> -0.0635 9 H2 -1.9613 1.5399 -3.3807 H 1 <0> 0.0769 10 C7 -0.6557 3.2732 -3.6027 C.3 1 <0> -0.1215 11 C8 -0.1956 3.6088 -5.0476 C.3 1 <0> -0.1151 12 C9 -0.7843 2.4582 -5.8715 C.3 1 <0> -0.0685 13 H3 -1.8565 2.5976 -6.0091 H 1 <0> 0.0861 14 C10 -0.5075 1.2375 -4.9487 C.3 1 <0> -0.0482 15 C11 -1.2536 0.0499 -5.5032 C.3 1 <0> 0.1174 16 H4 -1.1115 -0.8135 -4.8532 H 1 <0> 0.0627 17 C12 -0.7033 -0.2574 -6.9081 C.3 1 <0> -0.1472 18 C13 -0.8185 0.9604 -7.8150 C.3 1 <0> -0.0615 19 H5 -1.8773 1.1922 -7.9304 H 1 <0> 0.0839 20 C14 -0.1119 2.1816 -7.2008 C.3 1 <0> -0.1178 21 H6 0.8609 2.0043 -7.0517 H 1 <0> 0.1011 22 C15 -0.2654 3.3484 -8.1471 C.2 1 <0> 0.3617 23 O2 -0.7056 4.4071 -7.7682 O.2 1 <0> -0.4415 24 C16 0.1517 3.1433 -9.5883 C.3 1 <0> -0.1592 25 C17 -0.5197 1.8797 -10.1287 C.3 1 <0> -0.0644 26 H7 -0.1214 1.6550 -11.1181 H 1 <0> 0.0829 27 C18 -0.2384 0.6933 -9.2027 C.3 1 <0> -0.0557 28 C19 -0.8871 -0.5640 -9.7897 C.3 1 <0> -0.1059 29 C20 -2.3987 -0.3513 -9.8948 C.3 1 <0> -0.1563 30 C21 -2.6860 0.8424 -10.8074 C.3 1 <0> 0.1088 31 H8 -2.2815 0.6456 -11.8003 H 1 <0> 0.0528 32 C22 -2.0300 2.0986 -10.2297 C.3 1 <0> -0.1161 33 O3 -4.0979 1.0422 -10.8996 O.3 1 <0> -0.5671 34 C23 1.2724 0.4826 -9.0852 C.3 1 <0> -0.1499 35 O4 -2.6436 0.3708 -5.5862 O.3 1 <0> -0.5553 36 C24 0.9872 0.9114 -4.9638 C.3 1 <0> -0.1570 37 H9 -1.4598 -0.5096 -2.2239 H 1 <0> 0.0510 38 H10 -0.1117 -0.8979 -3.3195 H 1 <0> 0.0478 39 H11 0.1580 -0.8437 -1.5609 H 1 <0> 0.0576 40 H12 -1.3333 1.5793 -0.8383 H 1 <0> 0.0570 41 H13 -0.1411 2.8391 -1.2381 H 1 <0> 0.0632 42 H14 0.4884 0.1220 0.0022 H 1 <0> 0.0624 43 H15 1.6806 1.3818 -0.3976 H 1 <0> 0.0586 44 H16 -1.5756 3.8092 -3.3689 H 1 <0> 0.0621 45 H17 0.1241 3.5402 -2.8894 H 1 <0> 0.0717 46 H18 -0.6073 4.5648 -5.3712 H 1 <0> 0.0701 47 H19 0.8923 3.6138 -5.1146 H 1 <0> 0.0588 48 H20 -1.2689 -1.0820 -7.3420 H 1 <0> 0.0683 49 H21 0.3446 -0.5462 -6.8273 H 1 <0> 0.0790 50 H22 -0.1303 3.9334 -10.1326 H 1 <0> 0.0795 51 H23 1.2348 3.0333 -9.6421 H 1 <0> 0.1000 52 H24 -0.6839 -1.4154 -9.1401 H 1 <0> 0.0723 53 H25 -0.4769 -0.7561 -10.7811 H 1 <0> 0.0644 54 H26 -2.8079 -0.1569 -8.9034 H 1 <0> 0.0775 55 H27 -2.8632 -1.2457 -10.3100 H 1 <0> 0.0633 56 H28 -2.4359 2.2976 -9.2378 H 1 <0> 0.0755 57 H29 -2.2317 2.9476 -10.8829 H 1 <0> 0.0712 58 H30 -4.5798 0.2845 -11.2585 H 1 <0> 0.3767 59 H31 1.7337 1.3807 -8.6743 H 1 <0> 0.0605 60 H32 1.4713 -0.3622 -8.4258 H 1 <0> 0.0618 61 H33 1.6887 0.2792 -10.0719 H 1 <0> 0.0567 62 H34 -3.1895 -0.3376 -5.9540 H 1 <0> 0.3688 63 H35 1.1818 0.0680 -4.3012 H 1 <0> 0.0662 64 H36 1.2929 0.6547 -5.9781 H 1 <0> 0.0567 65 H37 1.5519 1.7791 -4.6228 H 1 <0> 0.0645 66 O5 1.1168 1.5175 2.3108 O.co2 1 <0> -0.7818 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 44 1 21 10 45 1 22 11 12 1 23 11 46 1 24 11 47 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 36 1 30 15 16 1 31 15 17 1 32 15 35 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 1 37 18 27 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 2 42 22 24 1 43 24 25 1 44 24 50 1 45 24 51 1 46 25 26 1 47 25 32 1 48 25 27 1 49 27 28 1 50 27 34 1 51 28 29 1 52 28 52 1 53 28 53 1 54 29 30 1 55 29 54 1 56 29 55 1 57 30 31 1 58 30 32 1 59 30 33 1 60 32 56 1 61 32 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @MOLECULE ZINC03914813 78 81 0 0 0 SMALL USER_CHARGES 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid @ATOM 1 C1 3.9742 2.5589 1.0508 C.3 1 <0> -0.1553 2 C2 2.7649 2.4438 1.9810 C.3 1 <0> -0.0857 3 H1 2.2617 3.4086 2.0438 H 1 <0> 0.0764 4 C3 3.2323 2.0206 3.3750 C.3 1 <0> -0.1012 5 C4 4.1031 3.1247 3.9780 C.3 1 <0> -0.1411 6 C5 4.5635 2.7079 5.3511 C.2 1 <0> 0.5037 7 O1 4.2281 1.6335 5.8029 O.2 1 <0> -0.5429 8 N1 5.3479 3.5290 6.0770 N.am 1 <0> -0.7252 9 C6 5.7954 3.1238 7.4118 C.3 1 <0> 0.1341 10 C7 6.6662 4.2280 8.0147 C.3 1 <0> -0.6907 11 S1 7.2203 3.7262 9.6675 S.o2 1 <0> 2.6437 12 O2 6.1156 3.6761 10.5599 O.2 1 <0> -1.0489 13 O3 8.1232 2.6332 9.5702 O.2 1 <0> -1.0490 14 C8 1.7947 1.3975 1.4290 C.3 1 <0> -0.0700 15 H2 2.3030 0.4424 1.2966 H 1 <0> 0.0692 16 C9 0.5835 1.2335 2.3808 C.3 1 <0> -0.1263 17 C10 -0.6829 1.5370 1.5343 C.3 1 <0> -0.0975 18 C11 -0.2170 1.2468 0.1033 C.3 1 <0> -0.0755 19 H3 -0.1621 0.1717 -0.0677 H 1 <0> 0.0655 20 C12 1.2052 1.8703 0.1044 C.3 1 <0> -0.0563 21 C13 1.9068 1.4031 -1.1556 C.3 1 <0> -0.1073 22 C14 1.1391 1.9916 -2.3513 C.3 1 <0> -0.1163 23 C15 -0.3264 1.5713 -2.3319 C.3 1 <0> -0.0729 24 H4 -0.3851 0.4908 -2.4628 H 1 <0> 0.0721 25 C16 -0.9953 1.9197 -1.0116 C.3 1 <0> -0.0680 26 H5 -0.9685 3.0012 -0.8786 H 1 <0> 0.0888 27 C17 -2.4398 1.4174 -1.0310 C.3 1 <0> 0.1106 28 H6 -2.4464 0.3349 -1.1583 H 1 <0> 0.0527 29 C18 -3.1914 2.0722 -2.1917 C.3 1 <0> -0.1497 30 C19 -2.5092 1.7102 -3.5124 C.3 1 <0> -0.0691 31 H7 -3.0439 2.1793 -4.3383 H 1 <0> 0.0717 32 C20 -1.0804 2.2496 -3.4766 C.3 1 <0> -0.0503 33 C21 -0.3814 1.8463 -4.8147 C.3 1 <0> -0.1097 34 C22 -0.3946 0.3270 -4.9959 C.3 1 <0> -0.1521 35 C23 -1.8408 -0.1718 -5.0140 C.3 1 <0> 0.1058 36 H8 -2.3763 0.2966 -5.8398 H 1 <0> 0.0516 37 C24 -2.5227 0.1909 -3.6932 C.3 1 <0> -0.1104 38 O4 -1.8529 -1.5908 -5.1823 O.3 1 <0> -0.5693 39 C25 -1.0634 3.7657 -3.2717 C.3 1 <0> -0.1449 40 O5 -3.0785 1.7561 0.2017 O.3 1 <0> -0.5580 41 C26 1.1004 3.3967 0.1006 C.3 1 <0> -0.1514 42 H9 4.4475 1.5825 0.9475 H 1 <0> 0.0532 43 H10 3.6475 2.9097 0.0718 H 1 <0> 0.0610 44 H11 4.6892 3.2667 1.4703 H 1 <0> 0.0534 45 H12 2.3651 1.8524 4.0135 H 1 <0> 0.0732 46 H13 3.8122 1.1007 3.3001 H 1 <0> 0.0678 47 H14 4.9704 3.2929 3.3395 H 1 <0> 0.0920 48 H15 3.5232 4.0446 4.0529 H 1 <0> 0.0897 49 H16 5.6161 4.3883 5.7156 H 1 <0> 0.3997 50 H17 4.9281 2.9557 8.0503 H 1 <0> 0.0756 51 H18 6.3753 2.2039 7.3369 H 1 <0> 0.0754 52 H19 7.5335 4.3961 7.3762 H 1 <0> 0.1121 53 H20 6.0863 5.1479 8.0896 H 1 <0> 0.1122 54 H21 0.5429 0.2133 2.7623 H 1 <0> 0.0594 55 H22 0.6595 1.9392 3.2080 H 1 <0> 0.0664 56 H23 -0.9764 2.5814 1.6401 H 1 <0> 0.0656 57 H24 -1.5021 0.8748 1.8149 H 1 <0> 0.0642 58 H25 2.9358 1.7627 -1.1621 H 1 <0> 0.0673 59 H26 1.8944 0.3143 -1.2050 H 1 <0> 0.0596 60 H27 1.1988 3.0793 -2.3130 H 1 <0> 0.0690 61 H28 1.5980 1.6427 -3.2764 H 1 <0> 0.0612 62 H29 -4.2211 1.7150 -2.2051 H 1 <0> 0.0619 63 H30 -3.1845 3.1547 -2.0642 H 1 <0> 0.0761 64 H31 0.6488 2.2019 -4.8022 H 1 <0> 0.0699 65 H32 -0.9179 2.3153 -5.6396 H 1 <0> 0.0592 66 H33 0.1413 -0.1420 -4.1707 H 1 <0> 0.0755 67 H34 0.0905 0.0692 -5.9374 H 1 <0> 0.0631 68 H35 -1.9877 -0.2781 -2.8674 H 1 <0> 0.0766 69 H36 -3.5531 -0.1643 -3.7069 H 1 <0> 0.0679 70 H37 -1.4360 -1.8933 -6.0007 H 1 <0> 0.3771 71 H38 -0.0323 4.1188 -3.2566 H 1 <0> 0.0610 72 H39 -1.6010 4.2487 -4.0877 H 1 <0> 0.0528 73 H40 -1.5449 4.0098 -2.3248 H 1 <0> 0.0651 74 H41 -3.9996 1.4675 0.2596 H 1 <0> 0.3716 75 H42 0.5559 3.7257 0.9857 H 1 <0> 0.0568 76 H43 2.1007 3.8296 0.1077 H 1 <0> 0.0598 77 H44 0.5700 3.7223 -0.7942 H 1 <0> 0.0590 78 O6 8.0689 4.8877 10.1649 O.3 1 <0> -1.0823 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 45 1 10 4 46 1 11 5 6 1 12 5 47 1 13 5 48 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 49 1 18 9 10 1 19 9 50 1 20 9 51 1 21 10 11 1 22 10 52 1 23 10 53 1 24 11 12 2 25 11 13 2 26 11 78 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 54 1 32 16 55 1 33 17 18 1 34 17 56 1 35 17 57 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 41 1 41 21 22 1 42 21 58 1 43 21 59 1 44 22 23 1 45 22 60 1 46 22 61 1 47 23 24 1 48 23 32 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 29 1 54 27 40 1 55 29 30 1 56 29 62 1 57 29 63 1 58 30 31 1 59 30 37 1 60 30 32 1 61 32 33 1 62 32 39 1 63 33 34 1 64 33 64 1 65 33 65 1 66 34 35 1 67 34 66 1 68 34 67 1 69 35 36 1 70 35 37 1 71 35 38 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 40 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @MOLECULE ZINC00391202 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1497 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0993 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1623 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.0575 5 C4 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1238 6 C5 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4953 7 O1 -2.2282 -2.6038 0.8359 O.co2 1 <0> -0.7066 8 O2 -0.5829 -2.6839 -0.4855 O.co2 1 <0> -0.7001 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0434 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0506 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0461 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0626 13 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0502 14 H7 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0500 15 H8 -3.1578 -0.5085 -1.2779 H 1 <0> 0.0448 16 H9 -2.1495 0.9555 -1.3693 H 1 <0> 0.0412 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 8 1 @MOLECULE ZINC06036237 67 70 0 0 0 SMALL USER_CHARGES 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 4.6116 4.9887 -4.8363 C.3 1 <0> -0.1523 2 C2 4.3748 6.2964 -4.0781 C.3 1 <0> -0.0875 3 H1 3.5556 6.8435 -4.5444 H 1 <0> 0.0688 4 C3 5.6456 7.1474 -4.1200 C.3 1 <0> -0.0925 5 C4 5.9336 7.5632 -5.5640 C.3 1 <0> -0.1566 6 C5 7.1853 8.4014 -5.6053 C.2 1 <0> 0.4566 7 O1 7.7854 8.6417 -4.5845 O.co2 1 <0> -0.6424 8 C6 4.0174 5.9849 -2.6234 C.3 1 <0> -0.0666 9 H2 4.8250 5.4289 -2.1474 H 1 <0> 0.0753 10 C7 3.7378 7.2959 -1.8469 C.3 1 <0> -0.1201 11 C8 2.2979 7.1697 -1.2786 C.3 1 <0> -0.1164 12 C9 2.0868 5.6533 -1.2137 C.3 1 <0> -0.0764 13 H3 2.6207 5.2319 -0.3619 H 1 <0> 0.0819 14 C10 2.7171 5.1907 -2.5552 C.3 1 <0> -0.0466 15 C11 2.8475 3.6812 -2.4990 C.3 1 <0> 0.1168 16 H4 3.3484 3.3187 -3.3967 H 1 <0> 0.0589 17 C12 1.4251 3.1010 -2.4231 C.3 1 <0> -0.1511 18 C13 0.6659 3.6479 -1.2192 C.3 1 <0> -0.0624 19 H5 1.1652 3.3010 -0.3145 H 1 <0> 0.0747 20 C14 0.6440 5.1843 -1.2161 C.3 1 <0> -0.0752 21 H6 0.1354 5.5621 -2.1031 H 1 <0> 0.0795 22 C15 -0.0768 5.6741 0.0405 C.3 1 <0> -0.1146 23 C16 -1.5125 5.1448 0.0437 C.3 1 <0> -0.1179 24 C17 -1.4923 3.6148 0.0343 C.3 1 <0> -0.0665 25 H7 -2.5139 3.2350 0.0394 H 1 <0> 0.0739 26 C18 -0.7703 3.1230 -1.2228 C.3 1 <0> -0.0466 27 C19 -0.7528 1.5927 -1.2316 C.3 1 <0> -0.1044 28 C20 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1538 29 C21 -0.7289 1.5792 1.2667 C.3 1 <0> 0.1059 30 H8 -0.2007 1.2195 2.1497 H 1 <0> 0.0491 31 C22 -0.7526 3.1089 1.2748 C.3 1 <0> -0.1110 32 O2 -2.0686 1.0822 1.2781 O.3 1 <0> -0.5637 33 C23 -1.5025 3.6332 -2.4656 C.3 1 <0> -0.1472 34 O3 3.5903 3.3004 -1.3392 O.3 1 <0> -0.5565 35 C24 1.8066 5.5880 -3.7187 C.3 1 <0> -0.1550 36 H9 5.4309 4.4415 -4.3700 H 1 <0> 0.0503 37 H10 3.7063 4.3824 -4.8064 H 1 <0> 0.0529 38 H11 4.8663 5.2106 -5.8726 H 1 <0> 0.0560 39 H12 5.5072 8.0375 -3.5063 H 1 <0> 0.0608 40 H13 6.4842 6.5674 -3.7348 H 1 <0> 0.0564 41 H14 6.0720 6.6731 -6.1777 H 1 <0> 0.0622 42 H15 5.0950 8.1432 -5.9492 H 1 <0> 0.0587 43 H16 3.8006 8.1504 -2.5207 H 1 <0> 0.0679 44 H17 4.4532 7.4079 -1.0321 H 1 <0> 0.0604 45 H18 1.5756 7.6312 -1.9519 H 1 <0> 0.0626 46 H19 2.2359 7.6107 -0.2837 H 1 <0> 0.0581 47 H20 0.8849 3.3607 -3.3335 H 1 <0> 0.0752 48 H21 1.4864 2.0158 -2.3421 H 1 <0> 0.0595 49 H22 -0.0913 6.7639 0.0495 H 1 <0> 0.0601 50 H23 0.4466 5.3102 0.9247 H 1 <0> 0.0608 51 H24 -2.0351 5.5068 -0.8417 H 1 <0> 0.0636 52 H25 -2.0271 5.4959 0.9382 H 1 <0> 0.0569 53 H26 -0.2437 1.2401 -2.1285 H 1 <0> 0.0610 54 H27 -1.7760 1.2172 -1.2230 H 1 <0> 0.0641 55 H28 0.0021 -0.0041 0.0020 H 1 <0> 0.0588 56 H29 1.0099 1.4631 0.0003 H 1 <0> 0.0758 57 H30 0.2693 3.4881 1.2683 H 1 <0> 0.0828 58 H31 -1.2645 3.4594 2.1711 H 1 <0> 0.0637 59 H32 -2.1301 0.1172 1.2745 H 1 <0> 0.3723 60 H33 -2.5261 3.2586 -2.4636 H 1 <0> 0.0501 61 H34 -1.5145 4.7231 -2.4584 H 1 <0> 0.0621 62 H35 -0.9886 3.2813 -3.3601 H 1 <0> 0.0546 63 H36 3.7094 2.3454 -1.2445 H 1 <0> 0.3686 64 H37 1.6853 6.6711 -3.7317 H 1 <0> 0.0626 65 H38 2.2533 5.2611 -4.6577 H 1 <0> 0.0647 66 H39 0.8324 5.1147 -3.5957 H 1 <0> 0.0597 67 O4 7.6334 8.8812 -6.7761 O.co2 1 <0> -0.7816 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 17 1 32 15 34 1 33 17 18 1 34 17 47 1 35 17 48 1 36 18 19 1 37 18 26 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 49 1 43 22 50 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC00391203 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1496 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0998 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1632 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0599 5 C4 -2.1103 -0.1453 1.3289 C.3 1 <0> -0.1191 6 C5 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4932 7 O1 -2.3016 -2.7016 0.3881 O.co2 1 <0> -0.7024 8 O2 -0.5162 -2.5823 -0.7333 O.co2 1 <0> -0.7022 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0429 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0462 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0493 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0650 13 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0498 14 H7 -1.5574 -0.5770 2.1631 H 1 <0> 0.0423 15 H8 -2.1228 0.9405 1.4244 H 1 <0> 0.0343 16 H9 -3.1329 -0.5225 1.3366 H 1 <0> 0.0534 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 8 1 @MOLECULE ZINC05360064 26 25 0 0 0 SMALL USER_CHARGES (2S)-2-(3-methylbutanoylamino)propanoic acid @ATOM 1 C1 0.6061 -0.4987 -1.3138 C.3 1 <0> -0.1466 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0801 3 C3 0.8475 -0.5091 1.1729 C.3 1 <0> -0.1521 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1373 5 C5 -0.7240 2.0118 1.2503 C.2 1 <0> 0.5052 6 O1 -1.1666 1.2132 2.0486 O.2 1 <0> -0.5553 7 N1 -0.8631 3.3339 1.4720 N.am 1 <0> -0.7024 8 C6 -1.5488 3.8063 2.6774 C.3 1 <0> 0.0940 9 H1 -2.3593 3.1213 2.9264 H 1 <0> 0.0878 10 C7 -0.5553 3.8649 3.8395 C.3 1 <0> -0.1363 11 C8 -2.1122 5.1817 2.4283 C.2 1 <0> 0.4628 12 O2 -1.9568 5.7128 1.3542 O.co2 1 <0> -0.6364 13 H2 1.6239 -0.1210 -1.4111 H 1 <0> 0.0530 14 H3 0.6208 -1.5886 -1.3198 H 1 <0> 0.0542 15 H4 0.0037 -0.1389 -2.1480 H 1 <0> 0.0532 16 H5 -1.0158 -0.3818 0.0993 H 1 <0> 0.0764 17 H6 1.8654 -0.1314 1.0757 H 1 <0> 0.0449 18 H7 0.4173 -0.1567 2.1104 H 1 <0> 0.0767 19 H8 0.8623 -1.5990 1.1669 H 1 <0> 0.0476 20 H9 1.0039 1.9031 0.0027 H 1 <0> 0.0886 21 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0900 22 H11 -0.5092 3.9726 0.8335 H 1 <0> 0.4037 23 H12 -1.0655 4.2164 4.7363 H 1 <0> 0.0703 24 H13 -0.1479 2.8701 4.0196 H 1 <0> 0.0474 25 H14 0.2551 4.5499 3.5904 H 1 <0> 0.0470 26 O3 -2.7865 5.8168 3.3997 O.co2 1 <0> -0.7563 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 2 15 5 7 am 16 7 8 1 17 7 22 1 18 8 9 1 19 8 10 1 20 8 11 1 21 10 23 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 26 1 @MOLECULE ZINC01675960 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0622 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0907 3 C2 0.5160 1.8128 -1.2301 C.3 1 <0> -0.0620 4 H2 0.8818 1.2056 -2.0581 H 1 <0> 0.0908 5 O1 1.2425 1.7688 -0.0003 O.3 1 <0> -0.3617 6 C3 -0.1395 3.1145 -1.6135 C.2 1 <0> 0.5156 7 O2 0.4970 4.1534 -1.5705 O.co2 1 <0> -0.7079 8 O3 -1.3064 3.1286 -1.9666 O.co2 1 <0> -0.6555 9 C4 -1.1523 1.7202 0.7629 C.2 1 <0> 0.5161 10 O4 -0.9766 2.1365 1.8953 O.co2 1 <0> -0.7078 11 O5 -2.2501 1.8170 0.2413 O.co2 1 <0> -0.6562 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 9 1 5 3 4 1 6 3 5 1 7 3 6 1 8 6 7 2 9 6 8 1 10 9 10 2 11 9 11 1 @MOLECULE ZINC13515574 58 58 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -7.1946 0.5841 -5.5843 C.3 1 <0> -0.1543 2 C2 -6.5207 -0.6367 -4.9546 C.3 1 <0> -0.1239 3 C3 -5.9822 -0.2652 -3.5715 C.3 1 <0> -0.1230 4 C4 -5.3083 -1.4859 -2.9418 C.3 1 <0> -0.1144 5 C5 -4.7698 -1.1144 -1.5587 C.3 1 <0> -0.1533 6 C6 -4.0960 -2.3352 -0.9290 C.3 1 <0> 0.1349 7 H1 -3.3310 -2.7170 -1.6051 H 1 <0> 0.1032 8 C7 -3.4589 -1.9389 0.3779 C.2 1 <0> -0.2020 9 C8 -2.1556 -1.9696 0.5072 C.2 1 <0> -0.0963 10 C9 -1.2877 -2.2896 -0.6825 C.3 1 <0> -0.0643 11 H2 -1.8947 -2.3342 -1.5868 H 1 <0> 0.0894 12 C10 -0.5661 -3.6353 -0.4635 C.3 1 <0> 0.1092 13 H3 -0.4576 -4.1682 -1.4082 H 1 <0> 0.0623 14 C11 0.8206 -3.2356 0.0990 C.3 1 <0> -0.1898 15 C12 1.1602 -1.9565 -0.7058 C.3 1 <0> 0.1053 16 H4 1.5495 -2.2172 -1.6900 H 1 <0> 0.0609 17 C13 -0.1902 -1.2222 -0.8366 C.3 1 <0> -0.0699 18 H5 -0.2650 -0.7482 -1.8153 H 1 <0> 0.0811 19 C14 -0.3236 -0.1702 0.2663 C.3 1 <0> -0.0775 20 C15 0.6239 0.9689 -0.0087 C.2 1 <0> -0.1583 21 C16 0.1694 2.1953 -0.0842 C.2 1 <0> -0.1592 22 C17 -1.2681 2.4886 0.2600 C.3 1 <0> -0.1016 23 C18 -1.3232 3.5687 1.3422 C.3 1 <0> -0.0909 24 C19 -2.7826 3.8666 1.6917 C.3 1 <0> -0.1568 25 C20 -2.8369 4.9305 2.7577 C.2 1 <0> 0.4574 26 O1 -1.8132 5.4021 3.1932 O.co2 1 <0> -0.6420 27 O2 2.1003 -1.1513 0.0081 O.3 1 <0> -0.5444 28 O3 -1.2775 -4.4362 0.4823 O.3 1 <0> -0.5493 29 O4 -5.0736 -3.3505 -0.6938 O.3 1 <0> -0.5570 30 H6 -6.4676 1.3903 -5.6820 H 1 <0> 0.0541 31 H7 -7.5782 0.3194 -6.5696 H 1 <0> 0.0512 32 H8 -8.0180 0.9122 -4.9499 H 1 <0> 0.0538 33 H9 -5.6973 -0.9648 -5.5890 H 1 <0> 0.0588 34 H10 -7.2477 -1.4430 -4.8569 H 1 <0> 0.0592 35 H11 -6.8056 0.0629 -2.9371 H 1 <0> 0.0617 36 H12 -5.2552 0.5411 -3.6692 H 1 <0> 0.0620 37 H13 -4.4849 -1.8140 -3.5762 H 1 <0> 0.0578 38 H14 -6.0353 -2.2922 -2.8441 H 1 <0> 0.0660 39 H15 -5.5932 -0.7863 -0.9243 H 1 <0> 0.0678 40 H16 -4.0429 -0.3082 -1.6564 H 1 <0> 0.0741 41 H17 -4.0767 -1.6296 1.2080 H 1 <0> 0.1122 42 H18 -1.7032 -1.7655 1.4664 H 1 <0> 0.1137 43 H19 0.7564 -3.0157 1.1647 H 1 <0> 0.0878 44 H20 1.5550 -4.0182 -0.0915 H 1 <0> 0.0675 45 H21 -0.0810 -0.6203 1.2290 H 1 <0> 0.0687 46 H22 -1.3466 0.2054 0.2884 H 1 <0> 0.0792 47 H23 1.6776 0.7743 -0.1435 H 1 <0> 0.1237 48 H24 0.8238 2.9953 -0.3975 H 1 <0> 0.1021 49 H25 -1.7906 2.8391 -0.6301 H 1 <0> 0.0602 50 H26 -1.7461 1.5808 0.6281 H 1 <0> 0.0698 51 H27 -0.8007 3.2182 2.2323 H 1 <0> 0.0589 52 H28 -0.8451 4.4766 0.9742 H 1 <0> 0.0583 53 H29 -3.3051 4.2171 0.8016 H 1 <0> 0.0608 54 H30 -3.2607 2.9588 2.0598 H 1 <0> 0.0605 55 H31 2.9674 -1.5645 0.1196 H 1 <0> 0.3693 56 H32 -0.8679 -5.2943 0.6580 H 1 <0> 0.3736 57 H33 -5.8248 -3.0572 -0.1603 H 1 <0> 0.3718 58 O5 -4.0224 5.3542 3.2233 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC13522357 50 52 0 0 0 SMALL USER_CHARGES [(3R)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium @ATOM 1 C1 -6.1444 1.6626 1.9992 C.3 1 <0> -0.3101 2 S1 -5.2158 0.3556 1.1507 S.3 1 <0> 0.6621 3 C2 -6.4984 -0.7901 0.5737 C.3 1 <0> -0.2940 4 C3 -7.0897 -1.5383 1.7702 C.3 1 <0> -0.1302 5 C4 -8.1715 -2.5046 1.2835 C.3 1 <0> -0.0089 6 H1 -8.9140 -1.9566 0.7035 H 1 <0> 0.1480 7 C5 -8.8383 -3.1512 2.4702 C.2 1 <0> 0.4510 8 O1 -8.5207 -4.2669 2.8080 O.co2 1 <0> -0.5968 9 C6 -4.6240 1.1526 -0.3675 C.3 1 <0> -0.2711 10 C7 -3.5239 2.1576 -0.0205 C.3 1 <0> 0.0932 11 H2 -3.8840 2.8545 0.7363 H 1 <0> 0.1183 12 C8 -3.1016 2.9299 -1.2854 C.3 1 <0> 0.0530 13 H3 -3.6411 2.5612 -2.1578 H 1 <0> 0.0953 14 C9 -1.5875 2.6369 -1.4210 C.3 1 <0> 0.0350 15 H4 -1.4100 1.8253 -2.1266 H 1 <0> 0.0934 16 C10 -1.2091 2.2097 0.0200 C.3 1 <0> 0.3293 17 H5 -1.0495 3.0846 0.6503 H 1 <0> 0.1331 18 O2 -2.3623 1.4629 0.4638 O.3 1 <0> -0.3609 19 N1 -0.0164 1.3590 0.0095 N.pl3 1 <0> -0.4799 20 C11 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2562 21 N2 1.2310 -0.4320 -0.0120 N.2 1 <0> -0.4413 22 C12 2.0770 0.6261 -0.0144 C.ar 1 <0> -0.0720 23 C13 1.2867 1.7881 -0.0006 C.ar 1 <0> 0.3101 24 N3 1.8839 2.9753 0.0000 N.ar 1 <0> -0.5308 25 C14 3.1972 3.0658 -0.0120 C.ar 1 <0> 0.3585 26 N4 3.9807 2.0030 -0.0252 N.ar 1 <0> -0.5694 27 C15 3.4742 0.7743 -0.0270 C.ar 1 <0> 0.4543 28 N5 4.3035 -0.3335 -0.0413 N.pl3 1 <0> -0.7425 29 O3 -0.8734 3.8124 -1.8085 O.3 1 <0> -0.5198 30 O4 -3.3267 4.3306 -1.1146 O.3 1 <0> -0.5392 31 H6 -6.9649 1.9963 1.3640 H 1 <0> 0.1347 32 H7 -6.5448 1.2744 2.9358 H 1 <0> 0.1640 33 H8 -5.4816 2.5024 2.2078 H 1 <0> 0.1564 34 H9 -7.2862 -0.2299 0.0701 H 1 <0> 0.1452 35 H10 -6.0600 -1.5058 -0.1218 H 1 <0> 0.1456 36 H11 -6.3019 -2.0986 2.2738 H 1 <0> 0.1164 37 H12 -7.5280 -0.8226 2.4657 H 1 <0> 0.1317 38 H13 -6.8669 -4.0633 0.9563 H 1 <0> 0.4408 39 H14 -8.2614 -4.1540 0.0547 H 1 <0> 0.4465 40 H15 -5.4512 1.6720 -0.8514 H 1 <0> 0.1543 41 H16 -4.2251 0.3961 -1.0433 H 1 <0> 0.1674 42 H17 -0.8740 -0.6357 0.0070 H 1 <0> 0.2219 43 H18 3.6506 4.0459 -0.0107 H 1 <0> 0.2108 44 H19 4.1336 -0.8876 0.7737 H 1 <0> 0.3725 45 H20 5.2666 -0.2182 -0.0498 H 1 <0> 0.3786 46 H21 -1.0763 4.1190 -2.7029 H 1 <0> 0.3913 47 H22 -3.0251 4.8709 -1.8578 H 1 <0> 0.4015 48 O5 -9.7851 -2.4875 3.1520 O.co2 1 <0> -0.6868 49 N6 -7.5488 -3.5262 0.4232 N.4 1 <0> -0.6310 50 H23 -7.0726 -3.0634 -0.3599 H 1 <0> 0.4143 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 9 1 7 3 4 1 8 3 34 1 9 3 35 1 10 4 5 1 11 4 36 1 12 4 37 1 13 5 6 1 14 5 7 1 15 5 49 1 16 7 8 2 17 7 48 1 18 9 10 1 19 9 40 1 20 9 41 1 21 10 11 1 22 10 18 1 23 10 12 1 24 12 13 1 25 12 14 1 26 12 30 1 27 14 15 1 28 14 16 1 29 14 29 1 30 16 17 1 31 16 18 1 32 16 19 1 33 19 23 1 34 19 20 1 35 20 21 2 36 20 42 1 37 21 22 1 38 22 27 ar 39 22 23 ar 40 23 24 ar 41 24 25 ar 42 25 26 ar 43 25 43 1 44 26 27 ar 45 27 28 1 46 28 44 1 47 28 45 1 48 29 46 1 49 30 47 1 50 38 49 1 51 39 49 1 52 49 50 1 @MOLECULE ZINC00391812 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3944 1.5372 -0.0882 C.3 1 <0> -0.0517 2 N1 0.2218 0.0783 -0.0924 N.4 1 <0> -0.3878 3 C2 0.9063 -0.4989 -1.2638 C.3 1 <0> -0.0125 4 C3 1.9925 -1.4575 -0.7321 C.3 1 <0> -0.1421 5 C4 2.2411 -0.9393 0.7089 C.3 1 <0> -0.1364 6 C5 0.8181 -0.4968 1.1321 C.3 1 <0> 0.0811 7 H1 0.2382 -1.3559 1.4692 H 1 <0> 0.1507 8 C6 0.8940 0.5453 2.2181 C.ar 1 <0> -0.2036 9 C7 1.8431 1.5545 2.1577 C.ar 1 <0> -0.0573 10 C8 1.8760 2.4913 3.1790 C.ar 1 <0> -0.1660 11 C9 0.9680 2.3891 4.2162 C.ar 1 <0> 0.1377 12 N2 0.0793 1.4154 4.2410 N.ar 1 <0> -0.4739 13 C10 0.0150 0.5105 3.2837 C.ar 1 <0> 0.1353 14 H2 1.4576 1.7772 -0.0812 H 1 <0> 0.1215 15 H3 -0.0678 1.9603 -0.9800 H 1 <0> 0.1243 16 H4 -0.0786 1.9564 0.7999 H 1 <0> 0.1209 17 H5 0.1926 -1.0502 -1.8760 H 1 <0> 0.1353 18 H6 1.3676 0.2945 -1.8519 H 1 <0> 0.1319 19 H7 1.6257 -2.4838 -0.7146 H 1 <0> 0.1029 20 H8 2.9001 -1.3816 -1.3309 H 1 <0> 0.1144 21 H9 2.6094 -1.7378 1.3529 H 1 <0> 0.1203 22 H10 2.9285 -0.0933 0.7065 H 1 <0> 0.0978 23 H11 2.5404 1.6091 1.3347 H 1 <0> 0.1428 24 H12 2.6020 3.2907 3.1646 H 1 <0> 0.1512 25 H13 0.9870 3.1149 5.0157 H 1 <0> 0.1712 26 H14 -0.7302 -0.2695 3.3356 H 1 <0> 0.1637 27 H15 -0.7608 -0.1480 -0.1301 H 1 <0> 0.4285 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 8 1 19 8 13 ar 20 8 9 ar 21 9 10 ar 22 9 23 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 25 1 27 12 13 ar 28 13 26 1 @MOLECULE ZINC13515575 58 58 0 0 0 SMALL USER_CHARGES (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 1.2458 11.7484 2.6015 C.3 1 <0> -0.1543 2 C2 2.1843 10.6573 2.0823 C.3 1 <0> -0.1250 3 C3 1.4776 9.8553 0.9876 C.3 1 <0> -0.1216 4 C4 2.4160 8.7642 0.4684 C.3 1 <0> -0.1165 5 C5 1.7094 7.9622 -0.6263 C.3 1 <0> -0.1489 6 C6 2.6478 6.8711 -1.1456 C.3 1 <0> 0.1299 7 H1 2.9905 6.2592 -0.3111 H 1 <0> 0.1064 8 C7 1.9119 6.0045 -2.1349 C.2 1 <0> -0.2115 9 C8 1.9001 4.7033 -1.9841 C.2 1 <0> -0.0826 10 C9 2.6473 4.0707 -0.8384 C.3 1 <0> -0.0679 11 H2 3.2179 4.8279 -0.3007 H 1 <0> 0.0933 12 C10 3.5931 2.9724 -1.3666 C.3 1 <0> 0.1102 13 H3 4.5045 2.9344 -0.7700 H 1 <0> 0.0646 14 C11 2.7817 1.6628 -1.2058 C.3 1 <0> -0.1891 15 C12 2.0395 1.8831 0.1357 C.3 1 <0> 0.1055 16 H4 2.6971 1.6673 0.9777 H 1 <0> 0.0635 17 C13 1.6595 3.3781 0.1168 C.3 1 <0> -0.0742 18 H5 1.7499 3.7991 1.1181 H 1 <0> 0.0844 19 C14 0.2280 3.5486 -0.3957 C.3 1 <0> -0.0625 20 C15 -0.7379 2.9875 0.6159 C.2 1 <0> -0.1604 21 C16 -1.6091 3.7749 1.1966 C.2 1 <0> -0.1572 22 C17 -2.5749 3.2138 2.2082 C.3 1 <0> -0.0911 23 C18 -2.4553 3.9975 3.5168 C.3 1 <0> -0.0917 24 C19 -3.4359 3.4278 4.5438 C.3 1 <0> -0.1584 25 C20 -3.3181 4.1996 5.8328 C.2 1 <0> 0.4575 26 O1 -2.5306 5.1118 5.9209 O.co2 1 <0> -0.6422 27 O2 0.8662 1.0697 0.1976 O.3 1 <0> -0.5434 28 O3 3.9063 3.2010 -2.7420 O.3 1 <0> -0.5535 29 O4 3.7728 7.4757 -1.7865 O.3 1 <0> -0.5569 30 H6 0.3460 11.2892 3.0110 H 1 <0> 0.0565 31 H7 1.7492 12.3198 3.3814 H 1 <0> 0.0523 32 H8 0.9735 12.4136 1.7821 H 1 <0> 0.0510 33 H9 2.4565 9.9921 2.9017 H 1 <0> 0.0623 34 H10 3.0840 11.1165 1.6728 H 1 <0> 0.0581 35 H11 1.2053 10.5205 0.1682 H 1 <0> 0.0580 36 H12 0.5778 9.3961 1.3971 H 1 <0> 0.0638 37 H13 2.6883 8.0989 1.2878 H 1 <0> 0.0618 38 H14 3.3158 9.2234 0.0589 H 1 <0> 0.0655 39 H15 1.4371 8.6274 -1.4457 H 1 <0> 0.0636 40 H16 0.8096 7.5029 -0.2169 H 1 <0> 0.0742 41 H17 1.3943 6.4563 -2.9682 H 1 <0> 0.1092 42 H18 1.3549 4.0839 -2.6808 H 1 <0> 0.1111 43 H19 3.4468 0.8016 -1.1425 H 1 <0> 0.0684 44 H20 2.0723 1.5450 -2.0250 H 1 <0> 0.0862 45 H21 0.0203 4.6078 -0.5478 H 1 <0> 0.0612 46 H22 0.1145 3.0168 -1.3404 H 1 <0> 0.0672 47 H23 -0.7119 1.9363 0.8621 H 1 <0> 0.1293 48 H24 -1.6351 4.8262 0.9504 H 1 <0> 0.0984 49 H25 -3.5920 3.2988 1.8255 H 1 <0> 0.0626 50 H26 -2.3417 2.1648 2.3902 H 1 <0> 0.0598 51 H27 -1.4382 3.9125 3.8995 H 1 <0> 0.0587 52 H28 -2.6885 5.0465 3.3347 H 1 <0> 0.0583 53 H29 -4.4530 3.5128 4.1611 H 1 <0> 0.0614 54 H30 -3.2027 2.3787 4.7259 H 1 <0> 0.0613 55 H31 1.0466 0.1197 0.2119 H 1 <0> 0.3688 56 H32 4.4983 2.5397 -3.1258 H 1 <0> 0.3744 57 H33 3.5384 8.0887 -2.4966 H 1 <0> 0.3705 58 O5 -4.0880 3.8738 6.8829 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC00391820 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.1555 2 C2 1.1849 2.0698 0.0019 C.ar 1 <0> -0.0408 3 C3 2.3651 1.3426 -0.0133 C.ar 1 <0> -0.1999 4 C4 2.3054 -0.0383 -0.0202 C.ar 1 <0> 0.1010 5 N1 1.1443 -0.6632 -0.0129 N.ar 1 <0> -0.4674 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1293 7 C6 3.6964 2.0488 -0.0227 C.3 1 <0> 0.0843 8 H1 3.5738 3.0754 0.3224 H 1 <0> 0.1494 9 C7 4.2846 2.0413 -1.4494 C.3 1 <0> -0.1342 10 C8 5.8001 1.8213 -1.2015 C.3 1 <0> -0.1434 11 C9 5.7823 0.8677 0.0191 C.3 1 <0> -0.0105 12 N2 4.6482 1.3366 0.8495 N.4 1 <0> -0.5163 13 H2 -0.9552 1.9117 0.0259 H 1 <0> 0.1533 14 H3 1.2009 3.1496 0.0072 H 1 <0> 0.1483 15 H4 3.2203 -0.6121 -0.0320 H 1 <0> 0.1503 16 H5 -0.9294 -0.5505 0.0083 H 1 <0> 0.1724 17 H6 3.8668 1.2219 -2.0342 H 1 <0> 0.1017 18 H7 4.1096 2.9971 -1.9434 H 1 <0> 0.1173 19 H8 6.2715 1.3459 -2.0616 H 1 <0> 0.1204 20 H9 6.2960 2.7605 -0.9560 H 1 <0> 0.1020 21 H10 5.6177 -0.1600 -0.3047 H 1 <0> 0.1349 22 H11 6.7162 0.9461 0.5756 H 1 <0> 0.1412 23 H12 4.9851 1.9618 1.5663 H 1 <0> 0.4341 24 H13 4.1901 0.5462 1.2779 H 1 <0> 0.4283 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 6 16 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 11 1 19 10 19 1 20 10 20 1 21 11 12 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 @MOLECULE ZINC13515576 58 58 0 0 0 SMALL USER_CHARGES (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -2.6120 11.6521 -4.1508 C.3 1 <0> -0.1542 2 C2 -1.6758 10.5397 -4.6272 C.3 1 <0> -0.1245 3 C3 -1.1714 9.7460 -3.4203 C.3 1 <0> -0.1224 4 C4 -0.2352 8.6336 -3.8967 C.3 1 <0> -0.1155 5 C5 0.2692 7.8398 -2.6898 C.3 1 <0> -0.1475 6 C6 1.2054 6.7274 -3.1662 C.3 1 <0> 0.1423 7 H1 2.0055 7.1587 -3.7679 H 1 <0> 0.1015 8 C7 1.7981 6.0241 -1.9724 C.2 1 <0> -0.2135 9 C8 1.6765 4.7255 -1.8503 C.2 1 <0> -0.0966 10 C9 2.2692 4.0221 -0.6565 C.3 1 <0> -0.0554 11 H2 2.7799 4.7403 -0.0151 H 1 <0> 0.0817 12 C10 3.2575 2.9329 -1.1218 C.3 1 <0> 0.1085 13 H3 4.0872 2.8458 -0.4203 H 1 <0> 0.0635 14 C11 2.4149 1.6333 -1.1289 C.3 1 <0> -0.1887 15 C12 1.5170 1.8013 0.1220 C.3 1 <0> 0.1053 16 H4 2.0636 1.5310 1.0255 H 1 <0> 0.0628 17 C13 1.1625 3.3027 0.1343 C.3 1 <0> -0.0742 18 H5 1.1353 3.6715 1.1597 H 1 <0> 0.0839 19 C14 -0.1930 3.5267 -0.5389 C.3 1 <0> -0.0616 20 C15 -1.2838 2.9428 0.3215 C.2 1 <0> -0.1614 21 C16 -2.2416 3.7121 0.7764 C.2 1 <0> -0.1571 22 C17 -3.3324 3.1283 1.6368 C.3 1 <0> -0.0912 23 C18 -3.4134 3.9034 2.9534 C.3 1 <0> -0.0919 24 C19 -4.5208 3.3107 3.8270 C.3 1 <0> -0.1584 25 C20 -4.6005 4.0741 5.1238 C.2 1 <0> 0.4574 26 O1 -3.8487 4.9976 5.3284 O.co2 1 <0> -0.6425 27 O2 0.3341 1.0092 -0.0013 O.3 1 <0> -0.5435 28 O3 3.7399 3.2233 -2.4353 O.3 1 <0> -0.5526 29 O4 0.4691 5.7900 -3.9542 O.3 1 <0> -0.5586 30 H6 -2.0720 12.3182 -3.4778 H 1 <0> 0.0529 31 H7 -2.9714 12.2176 -5.0106 H 1 <0> 0.0518 32 H8 -3.4597 11.2131 -3.6246 H 1 <0> 0.0545 33 H9 -0.8281 10.9787 -5.1533 H 1 <0> 0.0588 34 H10 -2.2158 9.8737 -5.3001 H 1 <0> 0.0604 35 H11 -2.0191 9.3070 -2.8942 H 1 <0> 0.0620 36 H12 -0.6314 10.4120 -2.7474 H 1 <0> 0.0599 37 H13 0.6125 9.0726 -4.4229 H 1 <0> 0.0588 38 H14 -0.7752 7.9676 -4.5697 H 1 <0> 0.0675 39 H15 -0.5785 7.4008 -2.1637 H 1 <0> 0.0674 40 H16 0.8092 8.5059 -2.0169 H 1 <0> 0.0710 41 H17 2.3229 6.5907 -1.2175 H 1 <0> 0.1104 42 H18 1.1517 4.1589 -2.6053 H 1 <0> 0.1185 43 H19 3.0555 0.7570 -1.0296 H 1 <0> 0.0679 44 H20 1.8096 1.5702 -2.0331 H 1 <0> 0.0871 45 H21 -0.3634 4.5957 -0.6659 H 1 <0> 0.0599 46 H22 -0.1993 3.0394 -1.5139 H 1 <0> 0.0686 47 H23 -1.2759 1.8902 0.5631 H 1 <0> 0.1295 48 H24 -2.2495 4.7647 0.5348 H 1 <0> 0.0982 49 H25 -4.2859 3.2005 1.1135 H 1 <0> 0.0629 50 H26 -3.1103 2.0815 1.8445 H 1 <0> 0.0598 51 H27 -2.4599 3.8312 3.4768 H 1 <0> 0.0585 52 H28 -3.6354 4.9501 2.7457 H 1 <0> 0.0583 53 H29 -5.4742 3.3829 3.3036 H 1 <0> 0.0617 54 H30 -4.2987 2.2639 4.0346 H 1 <0> 0.0614 55 H31 0.4985 0.0563 -0.0143 H 1 <0> 0.3692 56 H32 4.3654 2.5703 -2.7779 H 1 <0> 0.3743 57 H33 -0.2604 5.3662 -3.4817 H 1 <0> 0.3736 58 O5 -5.5067 3.7283 6.0516 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC01691018 29 28 0 0 0 SMALL USER_CHARGES (E)-dec-2-enoic acid @ATOM 1 C1 5.2258 11.1857 3.5573 C.3 1 <0> -0.1541 2 C2 5.1665 9.6569 3.5497 C.3 1 <0> -0.1270 3 C3 4.3087 9.1857 2.3736 C.3 1 <0> -0.1209 4 C4 4.2493 7.6568 2.3660 C.3 1 <0> -0.1219 5 C5 3.3916 7.1856 1.1900 C.3 1 <0> -0.1196 6 C6 3.3322 5.6568 1.1823 C.3 1 <0> -0.1161 7 C7 2.4744 5.1856 0.0063 C.3 1 <0> -0.0872 8 C8 2.4160 3.6797 -0.0012 C.2 1 <0> -0.1500 9 C9 1.2386 3.0595 0.0067 C.2 1 <0> -0.1783 10 C10 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4753 11 O1 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6403 12 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7688 13 H1 5.8425 11.5245 4.4028 H 1 <0> 0.0516 14 H2 4.2085 11.5916 3.6596 H 1 <0> 0.0530 15 H3 5.6690 11.5401 2.6150 H 1 <0> 0.0528 16 H4 6.1838 9.2510 3.4474 H 1 <0> 0.0603 17 H5 4.7233 9.3024 4.4920 H 1 <0> 0.0606 18 H6 3.2915 9.5917 2.4759 H 1 <0> 0.0602 19 H7 4.7519 9.5401 1.4313 H 1 <0> 0.0599 20 H8 5.2665 7.2509 2.2638 H 1 <0> 0.0608 21 H9 3.8061 7.3024 3.3083 H 1 <0> 0.0613 22 H10 2.3744 7.5915 1.2923 H 1 <0> 0.0600 23 H11 3.8348 7.5401 0.2477 H 1 <0> 0.0595 24 H12 4.3494 5.2509 1.0800 H 1 <0> 0.0621 25 H13 2.8890 5.3023 2.1246 H 1 <0> 0.0626 26 H14 1.4572 5.5915 0.1086 H 1 <0> 0.0615 27 H15 2.9175 5.5401 -0.9360 H 1 <0> 0.0652 28 H16 3.3465 3.0932 -0.0132 H 1 <0> 0.1172 29 H17 0.3081 3.6460 0.0188 H 1 <0> 0.1005 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 24 1 19 6 25 1 20 7 8 1 21 7 26 1 22 7 27 1 23 8 9 2 24 8 28 1 25 9 10 1 26 9 29 1 27 10 11 2 28 10 12 1 @MOLECULE ZINC13522362 50 52 0 0 0 SMALL USER_CHARGES [(3R)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium @ATOM 1 C1 4.3623 2.4266 1.6142 C.3 1 <0> -0.3075 2 S1 3.4331 3.7035 0.7216 S.3 1 <0> 0.6537 3 C2 3.5395 5.1583 1.7999 C.3 1 <0> -0.2871 4 C3 4.9648 5.7137 1.7678 C.3 1 <0> -0.1260 5 C4 5.0546 6.9408 2.6773 C.3 1 <0> -0.0112 6 H1 4.2980 7.6679 2.3823 H 1 <0> 0.1515 7 C5 6.4226 7.5602 2.5516 C.2 1 <0> 0.4484 8 O1 7.2642 7.3416 3.3904 O.co2 1 <0> -0.6005 9 C6 1.7048 3.1728 0.8698 C.3 1 <0> -0.2590 10 C7 1.4743 1.9366 -0.0016 C.3 1 <0> 0.0887 11 H2 1.8092 2.1228 -1.0220 H 1 <0> 0.1290 12 C8 -0.0189 1.5409 0.0105 C.3 1 <0> 0.0570 13 H3 -0.5048 1.9113 0.9131 H 1 <0> 0.0949 14 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0350 15 H4 -0.4735 -0.3974 0.9004 H 1 <0> 0.0914 16 C10 1.5055 -0.3590 -0.0142 C.3 1 <0> 0.3291 17 H5 1.8447 -0.5267 -1.0364 H 1 <0> 0.1345 18 O2 2.1632 0.7948 0.5532 O.3 1 <0> -0.3744 19 N1 1.7583 -1.5454 0.8072 N.pl3 1 <0> -0.4812 20 C11 2.1507 -1.5540 2.1126 C.2 1 <0> 0.2538 21 N2 2.2817 -2.7798 2.5295 N.2 1 <0> -0.4393 22 C12 1.9825 -3.6335 1.5211 C.ar 1 <0> -0.0723 23 C13 1.6378 -2.8517 0.4054 C.ar 1 <0> 0.3087 24 N3 1.3051 -3.4575 -0.7297 N.ar 1 <0> -0.5331 25 C14 1.2874 -4.7714 -0.8088 C.ar 1 <0> 0.3609 26 N4 1.5982 -5.5473 0.2134 N.ar 1 <0> -0.5685 27 C15 1.9487 -5.0318 1.3873 C.ar 1 <0> 0.4556 28 N5 2.2724 -5.8530 2.4530 N.pl3 1 <0> -0.7419 29 O3 -0.6439 -0.5072 -1.1692 O.3 1 <0> -0.5213 30 O4 -0.6784 2.0391 -1.1552 O.3 1 <0> -0.5367 31 H6 4.1888 1.4574 1.1468 H 1 <0> 0.1637 32 H7 5.4263 2.6611 1.5803 H 1 <0> 0.1571 33 H8 4.0303 2.3942 2.6519 H 1 <0> 0.1281 34 H9 2.8442 5.9214 1.4502 H 1 <0> 0.1693 35 H10 3.2835 4.8736 2.8205 H 1 <0> 0.1214 36 H11 5.6601 4.9506 2.1174 H 1 <0> 0.1038 37 H12 5.2209 5.9984 0.7472 H 1 <0> 0.1432 38 H13 3.8922 6.1758 4.1946 H 1 <0> 0.4134 39 H14 5.5160 5.8608 4.3682 H 1 <0> 0.4376 40 H15 1.0480 3.9777 0.5397 H 1 <0> 0.1784 41 H16 1.4873 2.9299 1.9099 H 1 <0> 0.1434 42 H17 2.3270 -0.6733 2.7125 H 1 <0> 0.2200 43 H18 1.0085 -5.2321 -1.7450 H 1 <0> 0.2121 44 H19 3.2112 -5.6678 2.7433 H 1 <0> 0.3726 45 H20 2.2453 -6.8170 2.3482 H 1 <0> 0.3793 46 H21 -1.5765 -0.2618 -1.2401 H 1 <0> 0.3907 47 H22 -1.6041 1.7693 -1.2289 H 1 <0> 0.3985 48 O5 6.7061 8.3550 1.5076 O.co2 1 <0> -0.6831 49 N6 4.8300 6.5575 4.0823 N.4 1 <0> -0.6317 50 H23 4.9273 7.3878 4.6784 H 1 <0> 0.4501 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 9 1 7 3 4 1 8 3 34 1 9 3 35 1 10 4 5 1 11 4 36 1 12 4 37 1 13 5 6 1 14 5 7 1 15 5 49 1 16 7 8 2 17 7 48 1 18 9 10 1 19 9 40 1 20 9 41 1 21 10 11 1 22 10 18 1 23 10 12 1 24 12 13 1 25 12 14 1 26 12 30 1 27 14 15 1 28 14 16 1 29 14 29 1 30 16 17 1 31 16 18 1 32 16 19 1 33 19 23 1 34 19 20 1 35 20 21 2 36 20 42 1 37 21 22 1 38 22 27 ar 39 22 23 ar 40 23 24 ar 41 24 25 ar 42 25 26 ar 43 25 43 1 44 26 27 ar 45 27 28 1 46 28 44 1 47 28 45 1 48 29 46 1 49 30 47 1 50 38 49 1 51 39 49 1 52 49 50 1 @MOLECULE ZINC00391848 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.3350 1.3632 3.5662 C.ar 1 <0> -0.1531 2 C2 3.4173 -0.0169 3.5458 C.ar 1 <0> -0.0822 3 C3 3.5011 -0.6873 2.3410 C.ar 1 <0> -0.1952 4 C4 3.5027 0.0254 1.1504 C.ar 1 <0> 0.1211 5 C5 3.4200 1.4103 1.1737 C.ar 1 <0> -0.1464 6 C6 3.3363 2.0759 2.3812 C.ar 1 <0> -0.0821 7 O1 3.5855 -0.6317 -0.0361 O.3 1 <0> -0.2590 8 C7 3.6573 -1.9884 -0.0103 C.ar 1 <0> 0.0803 9 C8 2.4955 -2.7467 -0.0459 C.ar 1 <0> -0.1186 10 C9 2.5713 -4.1255 -0.0201 C.ar 1 <0> -0.1076 11 C10 3.8034 -4.7505 0.0416 C.ar 1 <0> -0.0954 12 C11 4.9622 -3.9974 0.0775 C.ar 1 <0> -0.0809 13 C12 4.8923 -2.6180 0.0457 C.ar 1 <0> -0.1048 14 C13 6.3031 -4.6819 0.1451 C.3 1 <0> 0.1159 15 O2 6.7833 -4.9208 -1.1794 O.3 1 <0> -0.5667 16 H1 3.2651 1.8852 4.5090 H 1 <0> 0.1257 17 H2 3.4164 -0.5711 4.4727 H 1 <0> 0.1260 18 H3 3.5657 -1.7653 2.3256 H 1 <0> 0.1269 19 H4 3.4214 1.9675 0.2485 H 1 <0> 0.1327 20 H5 3.2716 3.1538 2.3999 H 1 <0> 0.1319 21 H6 1.5331 -2.2591 -0.0933 H 1 <0> 0.1333 22 H7 1.6675 -4.7161 -0.0477 H 1 <0> 0.1348 23 H8 3.8604 -5.8288 0.0620 H 1 <0> 0.1305 24 H9 5.7980 -2.0302 0.0693 H 1 <0> 0.1319 25 H10 7.0094 -4.0456 0.6784 H 1 <0> 0.0574 26 H11 6.2004 -5.6311 0.6711 H 1 <0> 0.0596 27 H12 7.6442 -5.3599 -1.2124 H 1 <0> 0.3838 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 19 1 12 6 20 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 21 1 18 10 11 ar 19 10 22 1 20 11 12 ar 21 11 23 1 22 12 13 ar 23 12 14 1 24 13 24 1 25 14 15 1 26 14 25 1 27 14 26 1 28 15 27 1 @MOLECULE ZINC12502220 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3817 0.0096 C.ar 1 <0> -0.1112 2 C2 1.1855 2.0918 0.0020 C.ar 1 <0> 0.1195 3 C3 2.3956 1.4211 -0.0135 C.ar 1 <0> -0.1622 4 C4 2.4290 0.0287 -0.0219 C.ar 1 <0> 0.1556 5 C5 1.2330 -0.6909 -0.0144 C.ar 1 <0> -0.1315 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0933 7 C7 -1.2534 -0.7864 0.0119 C.2 1 <0> 0.3919 8 O1 -2.3173 -0.2471 -0.2168 O.2 1 <0> -0.4288 9 C8 -1.1939 -2.2392 0.3048 C.2 1 <0> 0.2435 10 C9 -0.0099 -2.8881 0.2867 C.2 1 <0> -0.4663 11 C10 1.2310 -2.1656 -0.0230 C.2 1 <0> 0.4214 12 O2 2.2490 -2.7789 -0.2845 O.2 1 <0> -0.5003 13 O3 -2.3304 -2.9168 0.5917 O.3 1 <0> -0.6546 14 O4 3.6170 -0.6243 -0.0378 O.3 1 <0> -0.4725 15 O5 1.1670 3.4489 0.0093 O.3 1 <0> -0.4937 16 H1 -0.9582 1.9106 0.0260 H 1 <0> 0.1429 17 H2 3.3194 1.9804 -0.0194 H 1 <0> 0.1395 18 H3 0.0251 -3.9459 0.5019 H 1 <0> 0.1181 19 H4 3.9706 -0.8188 0.8410 H 1 <0> 0.3912 20 H5 1.1700 3.8375 0.8948 H 1 <0> 0.3910 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 10 18 1 19 11 12 2 20 14 19 1 21 15 20 1 @MOLECULE ZINC00391883 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3825 0.0096 C.ar 1 <0> -0.1830 2 C2 1.1747 2.0922 0.0021 C.ar 1 <0> 0.1409 3 C3 2.3849 1.4152 -0.0131 C.ar 1 <0> -0.1813 4 C4 2.4037 0.0286 -0.0202 C.ar 1 <0> 0.1409 5 C5 1.2123 -0.6810 -0.0117 C.ar 1 <0> -0.1829 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1413 7 O1 -1.1654 -0.6995 0.0098 O.3 1 <0> -0.4953 8 O2 3.5896 -0.6347 -0.0359 O.3 1 <0> -0.4943 9 O3 1.1562 3.4510 0.0091 O.3 1 <0> -0.4943 10 H1 -0.9592 1.9097 0.0260 H 1 <0> 0.1391 11 H2 3.3127 1.9679 -0.0197 H 1 <0> 0.1393 12 H3 1.2269 -1.7609 -0.0180 H 1 <0> 0.1391 13 H4 -1.5121 -0.8960 -0.8712 H 1 <0> 0.3974 14 H5 3.9421 -0.8312 0.8429 H 1 <0> 0.3966 15 H6 1.1591 3.8398 0.8944 H 1 <0> 0.3966 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 15 9 15 1 @MOLECULE ZINC05133378 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3828 0.0096 C.ar 1 <0> -0.1290 2 C2 1.1700 2.0896 0.0021 C.ar 1 <0> -0.1290 3 C3 2.3804 1.4126 -0.0130 C.ar 1 <0> 0.0956 4 C4 2.3992 0.0257 -0.0202 C.ar 1 <0> -0.1290 5 C5 1.2125 -0.6811 -0.0117 C.ar 1 <0> -0.1290 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0956 7 O1 -1.1662 -0.6999 0.0098 O.3 1 <0> -0.4988 8 O2 3.5486 2.1084 -0.0214 O.3 1 <0> -0.4988 9 H1 -0.9592 1.9099 0.0260 H 1 <0> 0.1343 10 H2 1.1553 3.1695 0.0077 H 1 <0> 0.1342 11 H3 3.3417 -0.5015 -0.0327 H 1 <0> 0.1343 12 H4 1.2271 -1.7610 -0.0180 H 1 <0> 0.1342 13 H5 -1.5128 -0.8965 -0.8712 H 1 <0> 0.3927 14 H6 3.8953 2.3056 0.8596 H 1 <0> 0.3927 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC00391887 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4450 1.5152 -0.1293 C.3 1 <0> 0.0391 2 O1 -0.4069 0.1179 0.1675 O.3 1 <0> -0.3618 3 C2 -1.2678 -0.6731 -0.5016 C.2 1 <0> 0.5165 4 O2 -2.0298 -0.1902 -1.3145 O.2 1 <0> -0.4593 5 C3 -1.2850 -2.1297 -0.2461 C.ar 1 <0> -0.0810 6 C4 -0.1142 -2.8740 -0.3575 C.ar 1 <0> -0.0967 7 C5 -0.1349 -4.2357 -0.1172 C.ar 1 <0> -0.1356 8 C6 -1.3146 -4.8671 0.2344 C.ar 1 <0> -0.1154 9 C7 -2.4876 -4.1447 0.3495 C.ar 1 <0> -0.0917 10 C8 -2.4850 -2.7712 0.1170 C.ar 1 <0> -0.0889 11 C9 -3.7341 -1.9935 0.2450 C.2 1 <0> 0.5137 12 O3 -4.7959 -2.5691 0.4358 O.co2 1 <0> -0.6830 13 O4 -3.7064 -0.7740 0.1603 O.co2 1 <0> -0.6615 14 H1 0.2964 2.0357 0.4769 H 1 <0> 0.0916 15 H2 -0.2232 1.6684 -1.1855 H 1 <0> 0.0513 16 H3 -1.4372 1.9072 0.0942 H 1 <0> 0.0611 17 H4 0.8105 -2.3881 -0.6318 H 1 <0> 0.1239 18 H5 0.7756 -4.8099 -0.2050 H 1 <0> 0.1218 19 H6 -1.3192 -5.9311 0.4197 H 1 <0> 0.1210 20 H7 -3.4050 -4.6444 0.6236 H 1 <0> 0.1349 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 17 1 12 7 8 ar 13 7 18 1 14 8 9 ar 15 8 19 1 16 9 10 ar 17 9 20 1 18 10 11 1 19 11 12 2 20 11 13 1 @MOLECULE ZINC00391915 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3943 0.0097 C.ar 1 <0> -0.1506 2 C2 1.1844 2.0868 0.0020 C.ar 1 <0> 0.0506 3 N1 2.3333 1.4504 -0.0124 N.ar 1 <0> -0.4538 4 C3 2.4029 0.1245 -0.0202 C.ar 1 <0> 0.0473 5 C4 1.2439 -0.6483 -0.0138 C.ar 1 <0> -0.0982 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1203 7 C6 -1.2566 -0.7809 0.0103 C.2 1 <0> 0.5276 8 O1 -2.3327 -0.2010 0.0241 O.co2 1 <0> -0.6963 9 O2 -1.2208 -2.0027 0.0034 O.co2 1 <0> -0.6833 10 C7 3.7250 -0.5390 -0.0364 C.2 1 <0> 0.5395 11 O3 4.7461 0.1331 -0.0425 O.co2 1 <0> -0.6781 12 O4 3.7964 -1.7593 -0.0436 O.co2 1 <0> -0.6867 13 H1 -0.9556 1.9282 0.0260 H 1 <0> 0.1250 14 H2 1.1752 3.1668 0.0075 H 1 <0> 0.1374 15 H3 1.3029 -1.7267 -0.0208 H 1 <0> 0.1399 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 4 10 1 9 5 6 ar 10 5 15 1 11 6 7 1 12 7 8 2 13 7 9 1 14 10 11 2 15 10 12 1 @MOLECULE ZINC00005878 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3789 0.0096 C.ar 1 <0> -0.1776 2 C2 1.1808 2.0726 0.0019 C.ar 1 <0> -0.0153 3 C3 2.3727 1.3386 -0.0134 C.ar 1 <0> -0.1949 4 C4 2.3057 -0.0554 -0.0203 C.ar 1 <0> 0.1353 5 N1 1.1413 -0.6698 -0.0129 N.ar 1 <0> -0.4875 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1245 7 C6 3.6803 2.0284 -0.0227 C.2 1 <0> 0.5687 8 O1 3.7267 3.2430 -0.0170 O.2 1 <0> -0.5353 9 N2 4.8208 1.3105 -0.0374 N.am 1 <0> -0.8481 10 H1 -0.9559 1.9118 0.0259 H 1 <0> 0.1462 11 H2 1.1954 3.1525 0.0072 H 1 <0> 0.1492 12 H3 3.2169 -0.6351 -0.0321 H 1 <0> 0.1592 13 H4 -0.9310 -0.5480 0.0080 H 1 <0> 0.1644 14 H5 4.7838 0.3412 -0.0419 H 1 <0> 0.4019 15 H6 5.6787 1.7631 -0.0435 H 1 <0> 0.4092 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 6 13 1 12 7 8 2 13 7 9 am 14 9 14 1 15 9 15 1 @MOLECULE ZINC00057291 31 32 0 0 0 SMALL USER_CHARGES 2-methyl-4-(9H-purin-6-ylamino)butan-1-ol @ATOM 1 C1 -5.0919 0.4450 1.3586 C.3 1 <0> -0.1484 2 C2 -4.9459 -0.3269 0.0456 C.3 1 <0> -0.0890 3 H1 -4.9923 0.3689 -0.7920 H 1 <0> 0.0811 4 C3 -3.6008 -1.0557 0.0294 C.3 1 <0> -0.1143 5 C4 -2.4652 -0.0304 0.0245 C.3 1 <0> 0.0741 6 N1 -1.1772 -0.7282 0.0089 N.pl3 1 <0> -0.5992 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.4358 8 C6 1.2467 -0.6568 -0.0134 C.ar 1 <0> -0.0716 9 C7 2.4092 0.1320 -0.0202 C.ar 1 <0> 0.2897 10 N2 3.4626 -0.7470 -0.0350 N.pl3 1 <0> -0.5837 11 H2 4.4334 -0.5071 -0.0430 H 1 <0> 0.4396 12 C8 2.9432 -2.0073 -0.0368 C.2 1 <0> 0.2641 13 N3 1.6430 -1.9522 -0.0241 N.2 1 <0> -0.4588 14 N4 2.2917 1.4559 -0.0124 N.ar 1 <0> -0.5410 15 C9 1.1044 2.0239 0.0024 C.ar 1 <0> 0.3475 16 N5 -0.0159 1.3246 0.0093 N.ar 1 <0> -0.5706 17 C10 -6.0800 -1.3468 -0.0752 C.3 1 <0> 0.0799 18 O1 -7.3292 -0.6603 -0.1772 O.3 1 <0> -0.5733 19 H3 -5.0456 -0.2509 2.1962 H 1 <0> 0.0524 20 H4 -4.2840 1.1715 1.4446 H 1 <0> 0.0573 21 H5 -6.0503 0.9642 1.3701 H 1 <0> 0.0635 22 H6 -3.5343 -1.6758 -0.8646 H 1 <0> 0.0769 23 H7 -3.5179 -1.6854 0.9153 H 1 <0> 0.0681 24 H8 -2.5317 0.5897 0.9185 H 1 <0> 0.0587 25 H9 -2.5480 0.5993 -0.8614 H 1 <0> 0.0867 26 H10 -1.1012 -1.3059 0.8216 H 1 <0> 0.3659 27 H11 3.5248 -2.9172 -0.0473 H 1 <0> 0.2295 28 H12 1.0442 3.1022 0.0084 H 1 <0> 0.2061 29 H13 -5.9269 -1.9567 -0.9655 H 1 <0> 0.0465 30 H14 -6.0883 -1.9872 0.8069 H 1 <0> 0.0460 31 H15 -8.0945 -1.2460 -0.2569 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 26 1 16 7 16 ar 17 7 8 ar 18 8 13 1 19 8 9 ar 20 9 10 1 21 9 14 ar 22 10 11 1 23 10 12 1 24 12 13 2 25 12 27 1 26 14 15 ar 27 15 16 ar 28 15 28 1 29 17 18 1 30 17 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC02032367 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5289 1.4892 -3.4472 C.ar 1 <0> -0.0218 2 C2 2.8530 2.1611 -2.2840 C.ar 1 <0> -0.1844 3 C3 3.2011 1.4481 -1.1465 C.ar 1 <0> 0.1699 4 C4 3.2231 0.0599 -1.1798 C.ar 1 <0> -0.0676 5 C5 2.8981 -0.6069 -2.3460 C.ar 1 <0> -0.0251 6 C6 2.5514 0.1074 -3.4783 C.ar 1 <0> -0.2109 7 C7 2.1974 -0.6221 -4.7486 C.3 1 <0> 0.5165 8 F1 3.3538 -0.8190 -5.5110 F 1 <0> -0.1736 9 F2 1.6308 -1.8615 -4.4322 F 1 <0> -0.1762 10 F3 1.2790 0.1369 -5.4818 F 1 <0> -0.1748 11 Cl1 3.6588 -0.8368 0.2414 Cl 1 <0> -0.0362 12 O1 3.5206 2.1068 -0.0014 O.3 1 <0> -0.2356 13 C8 3.5679 3.4644 -0.0382 C.ar 1 <0> 0.1130 14 C9 2.3905 4.2008 -0.0119 C.ar 1 <0> -0.1522 15 C10 2.4317 5.5823 -0.0496 C.ar 1 <0> -0.0456 16 C11 3.6431 6.2395 -0.1136 C.ar 1 <0> -0.0378 17 C12 4.8331 5.5081 -0.1400 C.ar 1 <0> -0.0267 18 C13 4.7897 4.1128 -0.0962 C.ar 1 <0> -0.1011 19 C14 6.1308 6.2070 -0.2084 C.2 1 <0> 0.5325 20 O2 6.6704 6.3901 -1.2904 O.co2 1 <0> -0.6562 21 O3 6.6668 6.6031 0.8170 O.co2 1 <0> -0.6560 22 N1 3.6820 7.7187 -0.1547 N.pl3 1 <0> 0.0316 23 O4 2.6621 8.3541 -0.0218 O.2 1 <0> -0.1925 24 O5 4.7336 8.2914 -0.3212 O.3 1 <0> -0.1026 25 H1 2.2535 2.0442 -4.3318 H 1 <0> 0.1487 26 H2 2.8355 3.2407 -2.2608 H 1 <0> 0.1525 27 H3 2.9152 -1.6864 -2.3731 H 1 <0> 0.1549 28 H4 1.4390 3.6923 0.0378 H 1 <0> 0.1491 29 H5 1.5125 6.1489 -0.0292 H 1 <0> 0.1564 30 H6 5.7061 3.5414 -0.1118 H 1 <0> 0.1517 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 10 1 16 12 13 1 17 13 18 ar 18 13 14 ar 19 14 15 ar 20 14 28 1 21 15 16 ar 22 15 29 1 23 16 17 ar 24 16 22 1 25 17 18 ar 26 17 19 1 27 18 30 1 28 19 20 2 29 19 21 1 30 22 23 2 31 22 24 1 @MOLECULE ZINC00391974 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0836 2 C2 1.1714 2.0875 0.0021 C.ar 1 <0> -0.0245 3 C3 2.3806 1.4153 -0.0136 C.ar 1 <0> -0.0836 4 C4 2.4042 0.0329 -0.0217 C.ar 1 <0> -0.0446 5 C5 1.2138 -0.6805 -0.0137 C.ar 1 <0> 0.1329 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0446 7 Cl1 -1.4890 -0.8931 0.0121 Cl 1 <0> -0.0277 8 O1 1.2346 -2.0400 -0.0221 O.3 1 <0> -0.4714 9 Cl2 3.9218 -0.8099 -0.0425 Cl 1 <0> -0.0278 10 Cl3 1.1448 3.8233 0.0117 Cl 1 <0> -0.0375 11 H1 -0.9594 1.9052 0.0260 H 1 <0> 0.1561 12 H2 3.3067 1.9708 -0.0198 H 1 <0> 0.1561 13 H3 1.2498 -2.4386 0.8588 H 1 <0> 0.4003 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 13 1 @MOLECULE ZINC01504178 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3793 0.0096 C.ar 1 <0> -0.2343 2 C2 1.1707 2.0894 0.0021 C.ar 1 <0> 0.0418 3 C3 2.3800 1.4171 -0.0135 C.ar 1 <0> -0.1605 4 C4 2.4013 0.0296 -0.0211 C.ar 1 <0> 0.3019 5 C5 1.2090 -0.6806 -0.0130 C.ar 1 <0> -0.1604 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0418 7 Cl1 -1.4897 -0.8918 0.0120 Cl 1 <0> -0.0805 8 Cl2 1.2318 -2.4164 -0.0231 Cl 1 <0> -0.0739 9 O1 3.5882 -0.6330 -0.0368 O.3 1 <0> -0.6528 10 Cl3 3.8695 2.3088 -0.0241 Cl 1 <0> -0.0740 11 Cl4 1.1434 3.8252 0.0116 Cl 1 <0> -0.0805 12 H1 -0.9596 1.9057 0.0260 H 1 <0> 0.1314 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 @MOLECULE ZINC05600625 19 19 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,4-diol @ATOM 1 C1 1.4746 1.9364 -0.0016 C.3 1 <0> -0.1805 2 C2 -0.0189 1.5406 0.0105 C.3 1 <0> 0.0781 3 H1 -0.5219 1.9206 -0.8786 H 1 <0> 0.0828 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0907 5 H2 -0.0909 -0.3792 -1.0172 H 1 <0> 0.0924 6 O1 1.2881 -0.3587 0.5553 O.3 1 <0> -0.3827 7 C4 2.2212 0.5840 -0.0160 C.3 1 <0> 0.2497 8 H3 2.4721 0.2980 -1.0375 H 1 <0> 0.0726 9 O2 3.4036 0.6600 0.7829 O.3 1 <0> -0.5461 10 C5 -1.1249 -0.5568 0.8768 C.3 1 <0> 0.0904 11 O3 -1.1611 -1.9809 0.7635 O.3 1 <0> -0.5731 12 O4 -0.6560 2.0262 1.1939 O.3 1 <0> -0.5539 13 H4 1.7099 2.5121 -0.8968 H 1 <0> 0.0931 14 H5 1.7270 2.5024 0.8950 H 1 <0> 0.0997 15 H6 3.8873 -0.1746 0.8499 H 1 <0> 0.3903 16 H7 -0.9476 -0.2795 1.9159 H 1 <0> 0.0649 17 H8 -2.0774 -0.1418 0.5474 H 1 <0> 0.0638 18 H9 -1.8533 -2.4001 1.2928 H 1 <0> 0.3831 19 H10 -0.6968 2.9906 1.2511 H 1 <0> 0.3847 @BOND 1 1 7 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 15 1 15 10 11 1 16 10 16 1 17 10 17 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC00113800 14 14 0 0 0 SMALL USER_CHARGES 3,4,5-trichlorobenzene-1,2-diol @ATOM 1 C1 1.1703 2.0906 0.0021 C.ar 1 <0> -0.1073 2 C2 2.3813 1.4169 -0.0130 C.ar 1 <0> 0.1146 3 C3 2.4010 0.0261 -0.0211 C.ar 1 <0> 0.1085 4 C4 1.2089 -0.6818 -0.0136 C.ar 1 <0> -0.0394 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0262 6 C6 -0.0167 1.3803 0.0096 C.ar 1 <0> -0.0160 7 Cl1 -1.5326 2.2262 0.0214 Cl 1 <0> -0.0231 8 Cl2 -1.4901 -0.8912 0.0115 Cl 1 <0> -0.0153 9 Cl3 1.2298 -2.4176 -0.0243 Cl 1 <0> -0.0136 10 O1 3.5880 -0.6384 -0.0369 O.3 1 <0> -0.4666 11 O2 3.5487 2.1147 -0.0208 O.3 1 <0> -0.4728 12 H1 1.1533 3.1704 0.0077 H 1 <0> 0.1617 13 H2 3.9224 -0.8251 -0.9248 H 1 <0> 0.3971 14 H3 3.8774 2.3215 -0.9065 H 1 <0> 0.3983 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 13 1 14 11 14 1 @MOLECULE ZINC03954302 36 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -2.1621 -1.3428 3.3088 C.3 1 <0> 0.0226 2 O1 -1.4209 -1.8478 2.1963 O.3 1 <0> -0.3016 3 C2 -0.0943 -1.5514 2.1526 C.ar 1 <0> 0.1193 4 C3 0.4791 -0.7973 3.1608 C.ar 1 <0> -0.1769 5 C4 1.8405 -0.4939 3.1156 C.ar 1 <0> 0.0124 6 C5 2.6208 -0.9523 2.0528 C.ar 1 <0> -0.1288 7 C6 2.0435 -1.7058 1.0471 C.ar 1 <0> 0.1239 8 C7 0.6865 -2.0118 1.0968 C.ar 1 <0> 0.0659 9 O2 0.1221 -2.7576 0.1098 O.3 1 <0> -0.4775 10 O3 2.8032 -2.1523 0.0111 O.3 1 <0> -0.4845 11 C8 2.4557 0.3126 4.1922 C.2 1 <0> -0.0145 12 C9 2.4680 1.7136 4.0621 C.2 1 <0> 0.1163 13 C10 3.0444 2.4494 5.0744 C.2 1 <0> -0.1992 14 C11 3.5677 1.6995 6.1489 C.ar 1 <0> -0.1069 15 C12 4.1837 2.3223 7.2497 C.ar 1 <0> 0.1151 16 C13 4.6771 1.5575 8.2698 C.ar 1 <0> -0.1799 17 C14 4.5741 0.1657 8.2269 C.ar 1 <0> 0.1627 18 C15 3.9756 -0.4691 7.1605 C.ar 1 <0> -0.2237 19 C16 3.4590 0.2870 6.0972 C.ar 1 <0> 0.1698 20 O4 2.9227 -0.2592 5.1501 O.3 1 <0> -0.0833 21 O5 5.0719 -0.5736 9.2516 O.3 1 <0> -0.4895 22 O6 4.2880 3.6750 7.2984 O.3 1 <0> -0.4826 23 O7 1.9289 2.3216 2.9724 O.3 1 <0> -0.4727 24 H1 -2.1046 -0.2544 3.3198 H 1 <0> 0.0573 25 H2 -3.2040 -1.6508 3.2211 H 1 <0> 0.1061 26 H3 -1.7430 -1.7381 4.2342 H 1 <0> 0.0582 27 H4 -0.1265 -0.4434 3.9820 H 1 <0> 0.1390 28 H5 3.6745 -0.7183 2.0157 H 1 <0> 0.1399 29 H6 -0.2206 -2.2369 -0.6294 H 1 <0> 0.3929 30 H7 3.2027 -3.0199 0.1617 H 1 <0> 0.3993 31 H8 3.0927 3.5280 5.0471 H 1 <0> 0.1528 32 H9 5.1506 2.0337 9.1156 H 1 <0> 0.1405 33 H10 3.9045 -1.5466 7.1428 H 1 <0> 0.1477 34 H11 4.4357 -0.7426 9.9600 H 1 <0> 0.3961 35 H12 3.5377 4.1122 7.7237 H 1 <0> 0.3890 36 H13 0.9923 2.5426 3.0684 H 1 <0> 0.3950 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 29 1 18 10 30 1 19 11 20 2 20 11 12 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 31 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 22 1 29 16 17 ar 30 16 32 1 31 17 18 ar 32 17 21 1 33 18 19 ar 34 18 33 1 35 19 20 1 36 21 34 1 37 22 35 1 38 23 36 1 @MOLECULE ZINC00968192 35 37 0 0 0 SMALL USER_CHARGES 1-benzyl-1,2,3,4-tetrahydroisoquinoline @ATOM 1 C1 -7.4297 4.7939 0.7495 C.ar 1 <0> -0.1038 2 C2 -7.0781 3.7313 -0.0617 C.ar 1 <0> -0.1058 3 C3 -5.8108 3.1860 0.0240 C.ar 1 <0> -0.1047 4 C4 -4.8951 3.7031 0.9213 C.ar 1 <0> -0.1277 5 C5 -5.2486 4.7620 1.7366 C.ar 1 <0> -0.1395 6 C6 -6.5143 5.3107 1.6472 C.ar 1 <0> -0.1080 7 C7 -3.5136 3.1084 1.0151 C.3 1 <0> -0.0977 8 C8 -2.5806 3.8296 0.0403 C.3 1 <0> 0.0926 9 H1 -3.0107 3.7961 -0.9607 H 1 <0> 0.1455 10 C9 -1.2426 3.1380 0.0300 C.ar 1 <0> -0.1281 11 C10 -1.2163 1.7509 0.0173 C.ar 1 <0> -0.0936 12 C11 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1048 13 C12 1.1745 1.7847 0.0004 C.ar 1 <0> -0.0911 14 C13 1.1500 3.1648 0.0095 C.ar 1 <0> -0.1051 15 C14 -0.0589 3.8440 0.0247 C.ar 1 <0> -0.0890 16 C15 -0.0366 5.3510 0.0388 C.3 1 <0> -0.1071 17 C16 -1.4079 5.8970 -0.3602 C.3 1 <0> 0.0001 18 H2 -8.4198 5.2201 0.6823 H 1 <0> 0.1321 19 H3 -7.7935 3.3273 -0.7628 H 1 <0> 0.1325 20 H4 -5.5361 2.3559 -0.6098 H 1 <0> 0.1293 21 H5 -4.5347 5.1631 2.4407 H 1 <0> 0.1212 22 H6 -6.7891 6.1406 2.2813 H 1 <0> 0.1316 23 H7 -3.5560 2.0492 0.7611 H 1 <0> 0.1215 24 H8 -3.1367 3.2235 2.0314 H 1 <0> 0.0996 25 H9 -2.1430 1.1963 0.0193 H 1 <0> 0.1350 26 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1377 27 H11 2.1183 1.2600 -0.0129 H 1 <0> 0.1370 28 H12 2.0772 3.7185 0.0043 H 1 <0> 0.1352 29 H13 0.2144 5.6999 1.0404 H 1 <0> 0.1042 30 H14 0.7130 5.7084 -0.6673 H 1 <0> 0.1232 31 H15 -1.4406 6.9716 -0.1806 H 1 <0> 0.1402 32 H16 -1.5888 5.6965 -1.4162 H 1 <0> 0.1335 33 N1 -2.4355 5.2302 0.4608 N.4 1 <0> -0.5129 34 H17 -2.1558 5.2619 1.4482 H 1 <0> 0.4311 35 H18 -3.3327 5.7155 0.3435 H 1 <0> 0.4361 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 10 1 18 8 33 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 25 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 27 1 27 14 15 ar 28 14 28 1 29 15 16 1 30 16 17 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 33 34 1 37 33 35 1 @MOLECULE ZINC00901361 29 29 0 0 0 SMALL USER_CHARGES 2-amino-4-(2-formylaminophenyl)-4-oxo-butanoic acid @ATOM 1 C1 -2.5359 3.9844 0.1534 C.ar 1 <0> -0.1476 2 C2 -3.7243 3.2779 0.0494 C.ar 1 <0> -0.0511 3 C3 -3.7130 1.9027 -0.0672 C.ar 1 <0> -0.1413 4 C4 -2.5070 1.2151 -0.0815 C.ar 1 <0> 0.2162 5 C5 -1.2996 1.9273 0.0233 C.ar 1 <0> -0.2203 6 C6 -1.3291 3.3216 0.1462 C.ar 1 <0> -0.0467 7 C7 -0.0172 1.2137 0.0101 C.2 1 <0> 0.4119 8 O1 0.0019 0.0009 -0.0012 O.2 1 <0> -0.4866 9 C8 1.2758 1.9877 0.0043 C.3 1 <0> -0.1611 10 C9 2.4542 1.0121 -0.0164 C.3 1 <0> -0.0063 11 H1 2.3497 0.3341 -0.8635 H 1 <0> 0.1446 12 C10 3.7425 1.7831 -0.1460 C.2 1 <0> 0.4565 13 O2 4.4200 1.9962 0.8314 O.co2 1 <0> -0.6109 14 N1 -2.4935 -0.1714 -0.1984 N.am 1 <0> -0.6744 15 C11 -3.4187 -0.7928 -0.9562 C.2 1 <0> 0.4913 16 O3 -4.2036 -0.1405 -1.6113 O.2 1 <0> -0.5258 17 H2 -2.5571 5.0603 0.2448 H 1 <0> 0.1365 18 H3 -4.6655 3.8074 0.0599 H 1 <0> 0.1362 19 H4 -4.6437 1.3607 -0.1470 H 1 <0> 0.1422 20 H5 -0.4066 3.8767 0.2317 H 1 <0> 0.1397 21 H6 1.3116 2.5708 -0.8073 H 1 <0> 0.1311 22 H7 1.3325 2.6070 0.8994 H 1 <0> 0.1244 23 H8 3.2007 -0.4587 1.2156 H 1 <0> 0.4355 24 H9 2.5666 0.8439 2.0324 H 1 <0> 0.4315 25 H10 -1.8182 -0.6907 0.2655 H 1 <0> 0.4219 26 H11 -3.4612 -1.8717 -0.9801 H 1 <0> 0.1511 27 O4 4.1374 2.2331 -1.3474 O.co2 1 <0> -0.6966 28 N2 2.4475 0.2270 1.2306 N.4 1 <0> -0.6260 29 H12 1.5495 -0.2635 1.3157 H 1 <0> 0.4241 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 21 1 17 9 22 1 18 10 11 1 19 10 12 1 20 10 28 1 21 12 13 2 22 12 27 1 23 14 15 am 24 14 25 1 25 15 16 2 26 15 26 1 27 23 28 1 28 24 28 1 29 28 29 1 @MOLECULE ZINC19735371 22 21 0 0 0 SMALL USER_CHARGES (2R)-2-amino-4-(hydroxy-methyl-phosphoryl)butanoic acid @ATOM 1 C1 0.8838 -0.6080 1.4789 C.3 1 <0> -0.7855 2 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.3278 3 O1 0.6948 -0.4814 -1.2156 O.2 1 <0> -1.0594 4 C2 -1.7082 -0.6351 0.0149 C.3 1 <0> -0.7533 5 C3 -2.4101 -0.2326 -1.2836 C.3 1 <0> -0.1015 6 C4 -3.8455 -0.7622 -1.2728 C.3 1 <0> -0.0073 7 H1 -3.8645 -1.8446 -1.0778 H 1 <0> 0.1217 8 C5 -4.4976 -0.4730 -2.6002 C.2 1 <0> 0.4597 9 O2 -5.2438 0.4704 -2.7139 O.co2 1 <0> -0.6264 10 O3 -4.2496 -1.2636 -3.6563 O.co2 1 <0> -0.7104 11 N1 -4.6028 -0.1022 -0.2010 N.4 1 <0> -0.6624 12 O4 -0.0198 1.6058 0.0109 O.3 1 <0> -1.0913 13 H2 0.3689 -0.2532 2.3839 H 1 <0> 0.0606 14 H3 1.9158 -0.2273 1.4711 H 1 <0> 0.0857 15 H4 0.8987 -1.7079 1.4728 H 1 <0> 0.0624 16 H5 -1.6938 -1.7318 0.0992 H 1 <0> 0.0794 17 H6 -2.2500 -0.2086 0.8720 H 1 <0> 0.0618 18 H7 -2.4245 0.8641 -1.3679 H 1 <0> 0.0931 19 H8 -1.8683 -0.6591 -2.1407 H 1 <0> 0.1199 20 H9 -5.6348 -0.4829 -0.1932 H 1 <0> 0.4412 21 H10 -4.6139 0.9839 -0.3752 H 1 <0> 0.4524 22 H11 -4.1267 -0.3133 0.7679 H 1 <0> 0.4318 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 2 12 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC05861416 28 28 0 0 0 SMALL USER_CHARGES 6-ethoxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.1081 7.3906 1.2496 C.3 1 <0> -0.1477 2 C2 2.1692 5.8621 1.2805 C.3 1 <0> 0.0557 3 O1 0.8436 5.3312 1.2252 O.3 1 <0> -0.3723 4 C3 0.7879 3.9035 1.2486 C.3 1 <0> 0.2216 5 H1 1.3203 3.5332 2.1246 H 1 <0> 0.0571 6 C4 -0.6732 3.4505 1.3096 C.3 1 <0> 0.0618 7 H2 -1.2160 3.8553 0.4554 H 1 <0> 0.0823 8 C5 -0.7272 1.9201 1.2736 C.3 1 <0> 0.1254 9 H3 -0.2274 1.5169 2.1544 H 1 <0> 0.0699 10 C6 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1085 11 H4 -0.5463 1.7867 -0.8718 H 1 <0> 0.0657 12 C7 1.4185 1.9560 -0.0010 C.3 1 <0> 0.0249 13 H5 1.9590 1.5601 0.8588 H 1 <0> 0.0721 14 O2 1.3974 3.3833 0.0653 O.3 1 <0> -0.3666 15 C8 2.1054 1.5217 -1.2701 C.2 1 <0> 0.4748 16 O3 2.4534 2.3466 -2.0814 O.co2 1 <0> -0.6028 17 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5556 18 O5 -2.0898 1.4901 1.2562 O.3 1 <0> -0.5446 19 O6 -1.2688 3.9210 2.5204 O.3 1 <0> -0.5596 20 H6 1.5372 7.7488 2.1062 H 1 <0> 0.0587 21 H7 3.1192 7.7955 1.2918 H 1 <0> 0.0708 22 H8 1.6245 7.7163 0.3286 H 1 <0> 0.0637 23 H9 2.6529 5.5364 2.2015 H 1 <0> 0.0468 24 H10 2.7402 5.5038 0.4239 H 1 <0> 0.0670 25 H11 0.4417 -0.3872 -0.7693 H 1 <0> 0.4004 26 H12 -2.6002 1.7693 2.0286 H 1 <0> 0.3784 27 H13 -1.2649 4.8836 2.6125 H 1 <0> 0.3887 28 O7 2.3307 0.2184 -1.4991 O.co2 1 <0> -0.7450 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 4 5 1 10 4 14 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 19 1 15 8 9 1 16 8 10 1 17 8 18 1 18 10 11 1 19 10 12 1 20 10 17 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 2 25 15 28 1 26 17 25 1 27 18 26 1 28 19 27 1 @MOLECULE ZINC19735372 22 21 0 0 0 SMALL USER_CHARGES (2R)-2-amino-4-(hydroxy-methyl-phosphoryl)butanoic acid @ATOM 1 C1 4.5519 -0.0309 -3.0410 C.3 1 <0> -0.7853 2 P1 2.8469 -0.6625 -2.9096 P.3 1 <0> 2.3274 3 O1 2.0499 -0.1736 -4.0568 O.2 1 <0> -1.0625 4 C2 2.0988 -0.0734 -1.3550 C.3 1 <0> -0.7530 5 C3 0.6299 -0.4984 -1.3027 C.3 1 <0> -0.1014 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0076 7 H1 0.5888 -0.3353 0.8715 H 1 <0> 0.1227 8 C5 -1.4074 -0.5262 0.1106 C.2 1 <0> 0.4597 9 O2 -2.3398 0.1885 -0.1718 O.co2 1 <0> -0.6274 10 O3 -1.6270 -1.7851 0.5212 O.co2 1 <0> -0.7090 11 N1 -0.0178 1.4648 0.0101 N.4 1 <0> -0.6623 12 O4 2.8687 -2.2723 -2.9184 O.3 1 <0> -1.0879 13 H2 5.1442 -0.3943 -2.1883 H 1 <0> 0.0631 14 H3 4.5369 1.0690 -3.0349 H 1 <0> 0.0595 15 H4 5.0033 -0.3863 -3.9791 H 1 <0> 0.0858 16 H5 2.6373 -0.5094 -0.5007 H 1 <0> 0.0832 17 H6 2.1650 1.0236 -1.3089 H 1 <0> 0.0578 18 H7 0.0914 -0.0623 -2.1570 H 1 <0> 0.0934 19 H8 0.5637 -1.5954 -1.3489 H 1 <0> 0.1196 20 H9 -0.4692 1.8202 0.9482 H 1 <0> 0.4415 21 H10 -0.6102 1.8282 -0.8426 H 1 <0> 0.4515 22 H11 1.0110 1.8459 -0.0692 H 1 <0> 0.4312 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 2 12 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC12405252 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6744 1.6993 0.2236 C.3 1 <0> -0.1199 2 C2 0.6245 0.1961 0.1289 C.2 1 <0> -0.1302 3 C3 0.6068 -0.5287 1.2200 C.2 1 <0> -0.1712 4 C4 0.5138 0.1400 2.5674 C.3 1 <0> -0.0882 5 C5 -0.6826 -0.4250 3.3356 C.3 1 <0> -0.0853 6 C6 -0.7756 0.2437 4.6830 C.2 1 <0> -0.1126 7 C7 -0.2095 -0.3072 5.7280 C.2 1 <0> -0.1660 8 C8 0.6459 -1.5366 5.5612 C.3 1 <0> 0.1003 9 O1 1.8612 -1.3745 6.2951 O.3 1 <0> -0.5706 10 C9 -1.5198 1.5461 4.8280 C.3 1 <0> -0.1188 11 C10 0.5949 -0.4734 -1.2209 C.3 1 <0> -0.1193 12 H1 1.5293 1.9969 0.8308 H 1 <0> 0.0658 13 H2 0.7734 2.1231 -0.7757 H 1 <0> 0.0604 14 H3 -0.2433 2.0650 0.6841 H 1 <0> 0.0663 15 H4 0.6589 -1.6054 1.1540 H 1 <0> 0.1074 16 H5 1.4283 -0.0477 3.1300 H 1 <0> 0.0705 17 H6 0.3844 1.2138 2.4319 H 1 <0> 0.0731 18 H7 -1.5971 -0.2373 2.7730 H 1 <0> 0.0730 19 H8 -0.5532 -1.4988 3.4711 H 1 <0> 0.0708 20 H9 -0.3559 0.1197 6.7092 H 1 <0> 0.1148 21 H10 0.1080 -2.4072 5.9367 H 1 <0> 0.0507 22 H11 0.8754 -1.6790 4.5052 H 1 <0> 0.0579 23 H12 2.4620 -2.1297 6.2329 H 1 <0> 0.3806 24 H13 -2.5654 1.3432 5.0597 H 1 <0> 0.0680 25 H14 -1.0758 2.1304 5.6339 H 1 <0> 0.0648 26 H15 -1.4565 2.1066 3.8953 H 1 <0> 0.0662 27 H16 0.6154 0.2853 -2.0032 H 1 <0> 0.0616 28 H17 1.4634 -1.1240 -1.3229 H 1 <0> 0.0644 29 H18 -0.3156 -1.0656 -1.3128 H 1 <0> 0.0654 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 2 16 6 10 1 17 7 8 1 18 7 20 1 19 8 9 1 20 8 21 1 21 8 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE ZINC00392595 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1035 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4947 3 C2 -1.1154 -0.8453 0.0026 C.2 1 <0> -0.1000 4 C3 -0.6516 -2.1321 -0.0065 C.2 1 <0> 0.3448 5 N2 0.7187 -2.0767 -0.0125 N.am 1 <0> -0.5114 6 C4 1.1008 -0.7854 -0.0131 C.2 1 <0> 0.6737 7 O1 2.2513 -0.3882 -0.0231 O.2 1 <0> -0.5386 8 C5 1.6188 -3.2325 -0.0229 C.3 1 <0> 0.0739 9 N3 -1.5523 -3.1726 -0.0081 N.am 1 <0> -0.5148 10 C6 -2.8755 -2.9249 -0.0011 C.2 1 <0> 0.7100 11 O2 -3.6568 -3.8567 -0.0030 O.2 1 <0> -0.5240 12 N4 -3.3500 -1.6661 0.0083 N.am 1 <0> -0.5500 13 C7 -2.5057 -0.6138 0.0102 C.2 1 <0> 0.5865 14 O3 -2.9404 0.5246 0.0187 O.2 1 <0> -0.4991 15 C8 -4.7967 -1.4358 0.0157 C.3 1 <0> 0.0819 16 C9 -1.0691 -4.5556 -0.0178 C.3 1 <0> 0.0656 17 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0964 18 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0806 19 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0806 20 H4 1.8374 -3.5136 -1.0531 H 1 <0> 0.0838 21 H5 2.5466 -2.9751 0.4881 H 1 <0> 0.1030 22 H6 1.1423 -4.0688 0.4886 H 1 <0> 0.0937 23 H7 -5.3171 -2.3936 0.0121 H 1 <0> 0.1054 24 H8 -5.0711 -0.8766 0.9101 H 1 <0> 0.0842 25 H9 -5.0785 -0.8660 -0.8698 H 1 <0> 0.0842 26 H10 -0.9446 -4.9042 1.0074 H 1 <0> 0.0828 27 H11 -1.7918 -5.1894 -0.5318 H 1 <0> 0.1063 28 H12 -0.1114 -4.6023 -0.5363 H 1 <0> 0.0916 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 6 am 6 2 3 1 7 3 13 1 8 3 4 2 9 4 5 1 10 4 9 1 11 5 6 am 12 5 8 1 13 6 7 2 14 8 20 1 15 8 21 1 16 8 22 1 17 9 10 am 18 9 16 1 19 10 11 2 20 10 12 am 21 12 13 am 22 12 15 1 23 13 14 2 24 15 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE ZINC00968191 35 37 0 0 0 SMALL USER_CHARGES 1-benzyl-1,2,3,4-tetrahydroisoquinoline @ATOM 1 C1 -1.2377 3.1328 0.0294 C.ar 1 <0> -0.1038 2 C2 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1079 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1400 4 C4 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1278 5 C5 1.1563 3.1654 0.0081 C.ar 1 <0> -0.1047 6 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1056 7 C7 2.4902 1.0476 -0.0156 C.3 1 <0> -0.0977 8 C8 2.9217 0.8059 -1.4635 C.3 1 <0> 0.0926 9 H1 2.9556 1.7584 -1.9925 H 1 <0> 0.1454 10 C9 4.2923 0.1813 -1.4761 C.ar 1 <0> -0.1281 11 C10 5.2503 0.6732 -0.6015 C.ar 1 <0> -0.0935 12 C11 6.5201 0.1329 -0.5815 C.ar 1 <0> -0.1048 13 C12 6.8408 -0.9042 -1.4378 C.ar 1 <0> -0.0911 14 C13 5.8884 -1.3955 -2.3079 C.ar 1 <0> -0.1051 15 C14 4.6116 -0.8546 -2.3274 C.ar 1 <0> -0.0890 16 C15 3.6020 -1.4295 -3.2875 C.3 1 <0> -0.1072 17 C16 2.4301 -0.4617 -3.4538 C.3 1 <0> 0.0001 18 H2 -2.1802 3.6600 0.0410 H 1 <0> 0.1321 19 H3 -2.1469 1.1980 0.0188 H 1 <0> 0.1316 20 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1213 21 H5 2.0841 3.7181 0.0025 H 1 <0> 0.1294 22 H6 -0.0647 4.9201 0.0283 H 1 <0> 0.1326 23 H7 3.2465 1.6443 0.4942 H 1 <0> 0.1215 24 H8 2.3776 0.0909 0.4944 H 1 <0> 0.0998 25 H9 5.0009 1.4832 0.0678 H 1 <0> 0.1350 26 H10 7.2620 0.5196 0.1015 H 1 <0> 0.1377 27 H11 7.8336 -1.3290 -1.4258 H 1 <0> 0.1370 28 H12 6.1390 -2.2054 -2.9770 H 1 <0> 0.1352 29 H13 4.0757 -1.5939 -4.2553 H 1 <0> 0.1232 30 H14 3.2344 -2.3797 -2.9001 H 1 <0> 0.1041 31 H15 2.7614 0.4252 -3.9940 H 1 <0> 0.1331 32 H16 1.6281 -0.9495 -4.0078 H 1 <0> 0.1405 33 N1 1.9448 -0.0774 -2.1153 N.4 1 <0> -0.5129 34 H17 1.0485 0.4149 -2.2065 H 1 <0> 0.4361 35 H18 1.8153 -0.9213 -1.5449 H 1 <0> 0.4309 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 10 1 18 8 33 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 25 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 27 1 27 14 15 ar 28 14 28 1 29 15 16 1 30 16 17 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 33 34 1 37 33 35 1 @MOLECULE ZINC19735374 22 21 0 0 0 SMALL USER_CHARGES (2S)-2-amino-4-(hydroxy-methyl-phosphoryl)butanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7855 2 P1 -0.0226 1.8187 0.0120 P.3 1 <0> 2.3278 3 O1 -0.7154 2.2960 1.2297 O.2 1 <0> -1.0595 4 C2 -0.9043 2.4226 -1.4649 C.3 1 <0> -0.7533 5 C3 -1.0342 3.9455 -1.3942 C.3 1 <0> -0.1015 6 C4 -1.7742 4.4523 -2.6337 C.3 1 <0> -0.0073 7 H1 -2.7355 3.9324 -2.7584 H 1 <0> 0.1217 8 C5 -2.0105 5.9352 -2.5063 C.2 1 <0> 0.4597 9 O2 -1.2864 6.7138 -3.0803 O.co2 1 <0> -0.6265 10 O3 -3.0253 6.3911 -1.7553 O.co2 1 <0> -0.7103 11 N1 -0.9645 4.1865 -3.8302 N.4 1 <0> -0.6624 12 O4 1.4878 2.3760 0.0006 O.3 1 <0> -1.0913 13 H2 0.5170 -0.3588 -0.9030 H 1 <0> 0.0606 14 H3 -1.0299 -0.3848 0.0098 H 1 <0> 0.0624 15 H4 0.5341 -0.3685 0.8932 H 1 <0> 0.0857 16 H5 -0.3409 2.1442 -2.3677 H 1 <0> 0.0618 17 H6 -1.9064 1.9706 -1.5041 H 1 <0> 0.0794 18 H7 -1.5976 4.2239 -0.4914 H 1 <0> 0.1199 19 H8 -0.0322 4.3976 -1.3550 H 1 <0> 0.0931 20 H9 -1.4966 4.5509 -4.7213 H 1 <0> 0.4412 21 H10 -0.7920 3.1041 -3.9232 H 1 <0> 0.4318 22 H11 0.0013 4.7055 -3.7420 H 1 <0> 0.4524 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 2 12 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC32839026 67 66 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] octadecanoate @ATOM 1 C1 -9.9403 20.1121 0.1585 C.3 1 <0> -0.1556 2 C2 -8.6050 19.3651 0.1481 C.3 1 <0> -0.1267 3 C3 -8.8641 17.8573 0.1412 C.3 1 <0> -0.1218 4 C4 -7.5289 17.1104 0.1308 C.3 1 <0> -0.1217 5 C5 -7.7880 15.6025 0.1238 C.3 1 <0> -0.1212 6 C6 -6.4528 14.8556 0.1134 C.3 1 <0> -0.1211 7 C7 -6.7119 13.3477 0.1064 C.3 1 <0> -0.1210 8 C8 -5.3767 12.6008 0.0960 C.3 1 <0> -0.1212 9 C9 -5.6358 11.0929 0.0891 C.3 1 <0> -0.1210 10 C10 -4.3005 10.3460 0.0787 C.3 1 <0> -0.1213 11 C11 -4.5597 8.8381 0.0717 C.3 1 <0> -0.1209 12 C12 -3.2244 8.0912 0.0613 C.3 1 <0> -0.1215 13 C13 -3.4836 6.5833 0.0544 C.3 1 <0> -0.1207 14 C14 -2.1483 5.8364 0.0440 C.3 1 <0> -0.1210 15 C15 -2.4074 4.3285 0.0370 C.3 1 <0> -0.1204 16 C16 -1.0722 3.5816 0.0266 C.3 1 <0> -0.1110 17 C17 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1153 18 C18 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4608 19 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.5093 20 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3478 21 C19 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0750 22 C20 1.1247 -2.1650 -0.0203 C.3 1 <0> 0.1186 23 H1 0.4534 -2.4907 0.7880 H 1 <0> 0.0708 24 C21 2.4929 -2.8410 0.0887 C.3 1 <0> 0.0571 25 O3 2.3181 -4.2549 0.1999 O.3 1 <0> -0.6024 26 O4 0.4916 -2.5645 -1.2375 O.3 1 <0> -0.5910 27 H2 -9.7539 21.1962 0.1635 H 1 <0> 0.0538 28 H3 -10.5092 19.8337 1.0579 H 1 <0> 0.0537 29 H4 -10.5177 19.8434 -0.7384 H 1 <0> 0.0537 30 H5 -8.0361 19.6435 -0.7513 H 1 <0> 0.0606 31 H6 -8.0275 19.6338 1.0449 H 1 <0> 0.0605 32 H7 -9.4330 17.5789 1.0406 H 1 <0> 0.0608 33 H8 -9.4416 17.5886 -0.7556 H 1 <0> 0.0608 34 H9 -6.9600 17.3889 -0.7686 H 1 <0> 0.0608 35 H10 -6.9515 17.3790 1.0277 H 1 <0> 0.0607 36 H11 -8.3569 15.3241 1.0232 H 1 <0> 0.0606 37 H12 -8.3654 15.3338 -0.7731 H 1 <0> 0.0607 38 H13 -5.8839 15.1341 -0.7860 H 1 <0> 0.0606 39 H14 -5.8754 15.1242 1.0103 H 1 <0> 0.0606 40 H15 -7.2808 13.0693 1.0058 H 1 <0> 0.0605 41 H16 -7.2893 13.0790 -0.7905 H 1 <0> 0.0606 42 H17 -4.8078 12.8792 -0.8034 H 1 <0> 0.0606 43 H18 -4.7992 12.8695 0.9928 H 1 <0> 0.0605 44 H19 -6.2047 10.8145 0.9885 H 1 <0> 0.0605 45 H20 -6.2133 10.8242 -0.8077 H 1 <0> 0.0605 46 H21 -3.7316 10.6245 -0.8207 H 1 <0> 0.0606 47 H22 -3.7231 10.6147 0.9756 H 1 <0> 0.0606 48 H23 -5.1286 8.5597 0.9711 H 1 <0> 0.0606 49 H24 -5.1371 8.5695 -0.8252 H 1 <0> 0.0607 50 H25 -2.6556 8.3696 -0.8381 H 1 <0> 0.0610 51 H26 -2.6469 8.3599 0.9581 H 1 <0> 0.0609 52 H27 -4.0525 6.3049 0.9538 H 1 <0> 0.0613 53 H28 -4.0611 6.3146 -0.8424 H 1 <0> 0.0614 54 H29 -1.5794 6.1149 -0.8554 H 1 <0> 0.0629 55 H30 -1.5709 6.1051 0.9409 H 1 <0> 0.0627 56 H31 -2.9763 4.0501 0.9364 H 1 <0> 0.0651 57 H32 -2.9848 4.0598 -0.8599 H 1 <0> 0.0653 58 H33 -0.5033 3.8601 -0.8728 H 1 <0> 0.0727 59 H34 -0.4948 3.8502 0.9235 H 1 <0> 0.0724 60 H35 -1.9002 1.7954 0.9189 H 1 <0> 0.1074 61 H36 -1.9087 1.8051 -0.8773 H 1 <0> 0.1084 62 H37 1.8540 -0.3376 -0.9157 H 1 <0> 0.0815 63 H38 1.8713 -0.3472 0.8804 H 1 <0> 0.0884 64 H39 3.0864 -2.6144 -0.8093 H 1 <0> 0.0562 65 H40 3.0176 -2.4652 0.9794 H 1 <0> 0.0536 66 H41 3.1956 -4.9123 0.2885 H 1 <0> 0.4193 67 H42 0.2783 -3.6275 -1.4234 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 8 42 1 25 8 43 1 26 9 10 1 27 9 44 1 28 9 45 1 29 10 11 1 30 10 46 1 31 10 47 1 32 11 12 1 33 11 48 1 34 11 49 1 35 12 13 1 36 12 50 1 37 12 51 1 38 13 14 1 39 13 52 1 40 13 53 1 41 14 15 1 42 14 54 1 43 14 55 1 44 15 16 1 45 15 56 1 46 15 57 1 47 16 17 1 48 16 58 1 49 16 59 1 50 17 18 1 51 17 60 1 52 17 61 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 62 1 58 21 63 1 59 22 23 1 60 22 24 1 61 22 26 1 62 24 25 1 63 24 64 1 64 24 65 1 65 25 66 1 66 26 67 1 @MOLECULE ZINC16343125 85 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7334 3.0893 -1.3879 C.3 1 <0> -0.1543 2 C2 0.9544 1.5979 -1.1274 C.3 1 <0> -0.1258 3 C3 1.3130 0.8986 -2.4401 C.3 1 <0> -0.1215 4 C4 1.5340 -0.5928 -2.1796 C.3 1 <0> -0.1143 5 C5 1.8925 -1.2922 -3.4923 C.3 1 <0> -0.1024 6 C6 2.1102 -2.7611 -3.2358 C.2 1 <0> -0.1591 7 C7 1.4702 -3.6528 -3.9508 C.2 1 <0> -0.1528 8 C8 0.6492 -3.2188 -5.1377 C.3 1 <0> -0.0828 9 C9 1.0797 -3.9934 -6.3566 C.2 1 <0> -0.1535 10 C10 0.1889 -4.6272 -7.0782 C.2 1 <0> -0.1582 11 C11 -1.2796 -4.4455 -6.7928 C.3 1 <0> -0.1022 12 C12 -2.0012 -4.0308 -8.0766 C.3 1 <0> -0.1143 13 C13 -3.4922 -3.8463 -7.7868 C.3 1 <0> -0.1201 14 C14 -4.2138 -3.4316 -9.0706 C.3 1 <0> -0.1206 15 C15 -5.7047 -3.2471 -8.7808 C.3 1 <0> -0.1193 16 C16 -6.4263 -2.8324 -10.0646 C.3 1 <0> -0.1107 17 C17 -7.9173 -2.6479 -9.7748 C.3 1 <0> -0.1124 18 C18 -8.6280 -2.2394 -11.0393 C.2 1 <0> 0.4572 19 O1 -8.0059 -2.1091 -12.0669 O.2 1 <0> -0.5056 20 O2 -9.9522 -2.0203 -11.0240 O.3 1 <0> -0.3424 21 C19 -10.5604 -1.6358 -12.2587 C.3 1 <0> 0.0316 22 C20 -12.0618 -1.4320 -12.0459 C.3 1 <0> 0.1092 23 H1 -12.2205 -0.7142 -11.2411 H 1 <0> 0.1153 24 C21 -12.6921 -0.9007 -13.3348 C.3 1 <0> 0.1093 25 O3 -14.0697 -0.6004 -13.1028 O.3 1 <0> -0.7532 26 P1 -15.0449 -0.0191 -14.2444 P.3 1 <0> 2.2145 27 O4 -14.4295 1.2659 -14.8420 O.2 1 <0> -1.0901 28 O5 -15.2181 -1.0741 -15.3598 O.3 1 <0> -1.0841 29 O6 -16.4807 0.3224 -13.6010 O.3 1 <0> -0.7608 30 C22 -17.5326 0.9520 -14.3352 C.3 1 <0> 0.1016 31 C23 -18.7523 1.1288 -13.4286 C.3 1 <0> -0.0077 32 N1 -18.4467 2.1147 -12.3833 N.4 1 <0> -0.2690 33 C24 -18.1879 3.4211 -13.0030 C.3 1 <0> -0.0542 34 C25 -19.5886 2.2255 -11.4658 C.3 1 <0> -0.0423 35 C26 -17.2580 1.6832 -11.6358 C.3 1 <0> -0.0380 36 O7 -12.6672 -2.6789 -11.6984 O.3 1 <0> -0.5456 37 H2 1.6453 3.5261 -1.7950 H 1 <0> 0.0534 38 H3 -0.0805 3.2168 -2.1016 H 1 <0> 0.0534 39 H4 0.4780 3.5876 -0.4527 H 1 <0> 0.0534 40 H5 1.7684 1.4705 -0.4137 H 1 <0> 0.0604 41 H6 0.0425 1.1612 -0.7203 H 1 <0> 0.0605 42 H7 0.4990 1.0260 -3.1538 H 1 <0> 0.0611 43 H8 2.2249 1.3354 -2.8472 H 1 <0> 0.0613 44 H9 2.3479 -0.7202 -1.4659 H 1 <0> 0.0615 45 H10 0.6221 -1.0296 -1.7725 H 1 <0> 0.0619 46 H11 1.0786 -1.1647 -4.2060 H 1 <0> 0.0756 47 H12 2.8045 -0.8554 -3.8994 H 1 <0> 0.0686 48 H13 2.7939 -3.0787 -2.4624 H 1 <0> 0.1086 49 H14 1.5309 -4.6990 -3.6898 H 1 <0> 0.1082 50 H15 -0.4054 -3.4100 -4.9394 H 1 <0> 0.0832 51 H16 0.7987 -2.1534 -5.3128 H 1 <0> 0.0831 52 H17 2.1227 -4.0260 -6.6351 H 1 <0> 0.1080 53 H18 0.5069 -5.2799 -7.8778 H 1 <0> 0.1088 54 H19 -1.6976 -5.3838 -6.4279 H 1 <0> 0.0685 55 H20 -1.4097 -3.6714 -6.0366 H 1 <0> 0.0752 56 H21 -1.5832 -3.0925 -8.4414 H 1 <0> 0.0621 57 H22 -1.8711 -4.8049 -8.8328 H 1 <0> 0.0621 58 H23 -3.9102 -4.7846 -7.4219 H 1 <0> 0.0618 59 H24 -3.6223 -3.0722 -7.0306 H 1 <0> 0.0612 60 H25 -3.7958 -2.4933 -9.4354 H 1 <0> 0.0629 61 H26 -4.0837 -4.2057 -9.8268 H 1 <0> 0.0631 62 H27 -6.1227 -4.1854 -8.4159 H 1 <0> 0.0648 63 H28 -5.8348 -2.4730 -8.0246 H 1 <0> 0.0644 64 H29 -6.0083 -1.8941 -10.4294 H 1 <0> 0.0722 65 H30 -6.2962 -3.6065 -10.8208 H 1 <0> 0.0725 66 H31 -8.3353 -3.5862 -9.4099 H 1 <0> 0.1067 67 H32 -8.0473 -1.8738 -9.0186 H 1 <0> 0.1058 68 H33 -10.1136 -0.7056 -12.6096 H 1 <0> 0.0823 69 H34 -10.4015 -2.4179 -13.0010 H 1 <0> 0.0769 70 H35 -12.1708 0.0038 -13.6482 H 1 <0> 0.0694 71 H36 -12.6115 -1.6559 -14.1167 H 1 <0> 0.0637 72 H37 -17.1969 1.9275 -14.6869 H 1 <0> 0.0797 73 H38 -17.8018 0.3307 -15.1894 H 1 <0> 0.1014 74 H39 -19.5980 1.4779 -14.0212 H 1 <0> 0.1373 75 H40 -19.0024 0.1742 -12.9657 H 1 <0> 0.1354 76 H41 -19.0699 3.7413 -13.5577 H 1 <0> 0.1196 77 H42 -17.9611 4.1527 -12.2274 H 1 <0> 0.1200 78 H43 -17.3406 3.3389 -13.6838 H 1 <0> 0.1278 79 H44 -19.7806 1.2561 -11.0059 H 1 <0> 0.1185 80 H45 -19.3618 2.9570 -10.6902 H 1 <0> 0.1178 81 H46 -20.4706 2.5456 -12.0204 H 1 <0> 0.1172 82 H47 -16.3744 1.7904 -12.2650 H 1 <0> 0.1311 83 H48 -17.1459 2.2999 -10.7440 H 1 <0> 0.1072 84 H49 -17.3715 0.6392 -11.3437 H 1 <0> 0.1234 85 H50 -12.5650 -3.3666 -12.3705 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 2 18 6 48 1 19 7 8 1 20 7 49 1 21 8 9 1 22 8 50 1 23 8 51 1 24 9 10 2 25 9 52 1 26 10 11 1 27 10 53 1 28 11 12 1 29 11 54 1 30 11 55 1 31 12 13 1 32 12 56 1 33 12 57 1 34 13 14 1 35 13 58 1 36 13 59 1 37 14 15 1 38 14 60 1 39 14 61 1 40 15 16 1 41 15 62 1 42 15 63 1 43 16 17 1 44 16 64 1 45 16 65 1 46 17 18 1 47 17 66 1 48 17 67 1 49 18 19 2 50 18 20 1 51 20 21 1 52 21 22 1 53 21 68 1 54 21 69 1 55 22 23 1 56 22 24 1 57 22 36 1 58 24 25 1 59 24 70 1 60 24 71 1 61 25 26 1 62 26 27 2 63 26 28 1 64 26 29 1 65 29 30 1 66 30 31 1 67 30 72 1 68 30 73 1 69 31 32 1 70 31 74 1 71 31 75 1 72 32 33 1 73 32 34 1 74 32 35 1 75 33 76 1 76 33 77 1 77 33 78 1 78 34 79 1 79 34 80 1 80 34 81 1 81 35 82 1 82 35 83 1 83 35 84 1 84 36 85 1 @MOLECULE ZINC08214395 67 66 0 0 0 SMALL USER_CHARGES [(2R)-2,3-dihydroxypropyl] octadecanoate @ATOM 1 C1 -0.2150 1.1968 -23.5993 C.3 1 <0> -0.1556 2 C2 0.4705 0.7274 -22.3145 C.3 1 <0> -0.1267 3 C3 -0.2990 1.2574 -21.1029 C.3 1 <0> -0.1218 4 C4 0.3865 0.7880 -19.8182 C.3 1 <0> -0.1217 5 C5 -0.3829 1.3180 -18.6066 C.3 1 <0> -0.1212 6 C6 0.3026 0.8486 -17.3218 C.3 1 <0> -0.1211 7 C7 -0.4669 1.3787 -16.1103 C.3 1 <0> -0.1210 8 C8 0.2186 0.9093 -14.8255 C.3 1 <0> -0.1212 9 C9 -0.5509 1.4393 -13.6139 C.3 1 <0> -0.1210 10 C10 0.1347 0.9699 -12.3292 C.3 1 <0> -0.1213 11 C11 -0.6348 1.4999 -11.1176 C.3 1 <0> -0.1209 12 C12 0.0507 1.0305 -9.8328 C.3 1 <0> -0.1215 13 C13 -0.7188 1.5606 -8.6213 C.3 1 <0> -0.1207 14 C14 -0.0332 1.0912 -7.3365 C.3 1 <0> -0.1210 15 C15 -0.8027 1.6212 -6.1249 C.3 1 <0> -0.1204 16 C16 -0.1172 1.1518 -4.8402 C.3 1 <0> -0.1110 17 C17 -0.8867 1.6818 -3.6286 C.3 1 <0> -0.1153 18 C18 -0.2114 1.2195 -2.3631 C.2 1 <0> 0.4608 19 O1 0.7832 0.5362 -2.4240 O.2 1 <0> -0.5093 20 O2 -0.7150 1.5668 -1.1683 O.3 1 <0> -0.3477 21 C19 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0750 22 C20 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1186 23 H1 -1.8023 1.3416 1.2339 H 1 <0> 0.0708 24 C21 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0571 25 O3 -0.8025 1.3380 3.6703 O.3 1 <0> -0.6024 26 O4 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5910 27 H2 0.3383 0.8157 -24.4703 H 1 <0> 0.0538 28 H3 -0.2295 2.2964 -23.6265 H 1 <0> 0.0537 29 H4 -1.2466 0.8157 -23.6247 H 1 <0> 0.0537 30 H5 0.4850 -0.3722 -22.2873 H 1 <0> 0.0605 31 H6 1.5021 1.1084 -22.2890 H 1 <0> 0.0606 32 H7 -0.3135 2.3570 -21.1301 H 1 <0> 0.0608 33 H8 -1.3306 0.8764 -21.1283 H 1 <0> 0.0608 34 H9 0.4010 -0.3116 -19.7910 H 1 <0> 0.0607 35 H10 1.4181 1.1690 -19.7928 H 1 <0> 0.0608 36 H11 -0.3974 2.4176 -18.6338 H 1 <0> 0.0606 37 H12 -1.4145 0.9370 -18.6320 H 1 <0> 0.0606 38 H13 0.3170 -0.2510 -17.2946 H 1 <0> 0.0606 39 H14 1.3342 1.2296 -17.2964 H 1 <0> 0.0606 40 H15 -0.4813 2.4783 -16.1376 H 1 <0> 0.0606 41 H16 -1.4985 0.9977 -16.1358 H 1 <0> 0.0606 42 H17 0.2331 -0.1903 -14.7983 H 1 <0> 0.0605 43 H18 1.2502 1.2903 -14.8000 H 1 <0> 0.0606 44 H19 -0.5654 2.5389 -13.6411 H 1 <0> 0.0605 45 H20 -1.5825 1.0583 -13.6393 H 1 <0> 0.0605 46 H21 0.1492 -0.1297 -12.3021 H 1 <0> 0.0606 47 H22 1.1663 1.3509 -12.3038 H 1 <0> 0.0606 48 H23 -0.6493 2.5995 -11.1448 H 1 <0> 0.0606 49 H24 -1.6664 1.1189 -11.1430 H 1 <0> 0.0606 50 H25 0.0651 -0.0691 -9.8056 H 1 <0> 0.0609 51 H26 1.0823 1.4115 -9.8074 H 1 <0> 0.0610 52 H27 -0.7333 2.6602 -8.6486 H 1 <0> 0.0614 53 H28 -1.7504 1.1796 -8.6467 H 1 <0> 0.0613 54 H29 -0.0187 -0.0084 -7.3093 H 1 <0> 0.0627 55 H30 0.9984 1.4722 -7.3111 H 1 <0> 0.0629 56 H31 -0.8172 2.7208 -6.1521 H 1 <0> 0.0653 57 H32 -1.8343 1.2402 -6.1503 H 1 <0> 0.0651 58 H33 -0.1027 0.0522 -4.8131 H 1 <0> 0.0724 59 H34 0.9144 1.5328 -4.8147 H 1 <0> 0.0726 60 H35 -0.9012 2.7814 -3.6558 H 1 <0> 0.1083 61 H36 -1.9183 1.3007 -3.6540 H 1 <0> 0.1075 62 H37 0.0022 -0.0141 0.0019 H 1 <0> 0.0884 63 H38 1.0193 1.4665 0.0002 H 1 <0> 0.0815 64 H39 -0.0471 -0.1245 2.4092 H 1 <0> 0.0536 65 H40 0.9663 1.3477 2.5881 H 1 <0> 0.0562 66 H41 -0.4735 0.9912 4.6610 H 1 <0> 0.4193 67 H42 -1.1075 3.5427 2.1753 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 8 42 1 25 8 43 1 26 9 10 1 27 9 44 1 28 9 45 1 29 10 11 1 30 10 46 1 31 10 47 1 32 11 12 1 33 11 48 1 34 11 49 1 35 12 13 1 36 12 50 1 37 12 51 1 38 13 14 1 39 13 52 1 40 13 53 1 41 14 15 1 42 14 54 1 43 14 55 1 44 15 16 1 45 15 56 1 46 15 57 1 47 16 17 1 48 16 58 1 49 16 59 1 50 17 18 1 51 17 60 1 52 17 61 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 62 1 58 21 63 1 59 22 23 1 60 22 24 1 61 22 26 1 62 24 25 1 63 24 64 1 64 24 65 1 65 25 66 1 66 26 67 1 @MOLECULE ZINC14517001 24 25 0 0 0 SMALL USER_CHARGES 2-(1-methoxyindol-3-yl)acetonitrile @ATOM 1 C1 2.5561 -0.0113 -0.0221 C.3 1 <0> -0.0050 2 O1 2.4348 1.4125 -0.0132 O.3 1 <0> -0.1424 3 N1 1.0971 1.8764 0.0017 N.pl3 1 <0> -0.3487 4 C2 -0.0126 1.0758 0.0080 C.2 1 <0> 0.0533 5 C3 -1.1221 1.8313 0.0168 C.2 1 <0> -0.1713 6 C4 -0.6875 3.2303 0.0260 C.ar 1 <0> -0.0937 7 C5 0.7191 3.2004 0.0124 C.ar 1 <0> 0.1225 8 C6 1.4261 4.3982 0.0114 C.ar 1 <0> -0.1197 9 C7 0.7441 5.5954 0.0237 C.ar 1 <0> -0.0956 10 C8 -0.6436 5.6195 0.0366 C.ar 1 <0> -0.1388 11 C9 -1.3581 4.4545 0.0378 C.ar 1 <0> -0.0695 12 C10 -2.5449 1.3346 0.0196 C.3 1 <0> 0.0569 13 C11 -3.0533 1.2945 -1.3612 C.1 1 <0> 0.2067 14 N2 -3.4457 1.2635 -2.4268 N.1 1 <0> -0.4335 15 H1 3.6109 -0.2860 -0.0333 H 1 <0> 0.1237 16 H2 2.0832 -0.4219 0.8700 H 1 <0> 0.0665 17 H3 2.0669 -0.4121 -0.9099 H 1 <0> 0.0652 18 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1769 19 H5 2.5060 4.3899 0.0007 H 1 <0> 0.1248 20 H6 1.2948 6.5244 0.0229 H 1 <0> 0.1290 21 H7 -1.1628 6.5664 0.0454 H 1 <0> 0.1267 22 H8 -2.4377 4.4810 0.0475 H 1 <0> 0.1273 23 H9 -2.5792 0.3331 0.4487 H 1 <0> 0.1183 24 H10 -3.1631 2.0064 0.6151 H 1 <0> 0.1205 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 7 1 7 3 4 1 8 4 5 2 9 4 18 1 10 5 6 1 11 5 12 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 14 3 @MOLECULE ZINC16343122 85 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5409 3.0530 -1.1490 C.3 1 <0> -0.1543 2 C2 0.7440 1.5617 -0.8740 C.3 1 <0> -0.1258 3 C3 1.1246 0.8506 -2.1741 C.3 1 <0> -0.1215 4 C4 1.3277 -0.6407 -1.8991 C.3 1 <0> -0.1143 5 C5 1.7082 -1.3519 -3.1993 C.3 1 <0> -0.1024 6 C6 1.9083 -2.8208 -2.9284 C.2 1 <0> -0.1590 7 C7 1.2762 -3.7121 -3.6510 C.2 1 <0> -0.1528 8 C8 0.4843 -3.2795 -4.8580 C.3 1 <0> -0.0828 9 C9 0.9342 -4.0658 -6.0623 C.2 1 <0> -0.1535 10 C10 0.0537 -4.6972 -6.7985 C.2 1 <0> -0.1583 11 C11 -1.4190 -4.5017 -6.5456 C.3 1 <0> -0.1022 12 C12 -2.1097 -4.0898 -7.8472 C.3 1 <0> -0.1143 13 C13 -3.6049 -3.8913 -7.5905 C.3 1 <0> -0.1201 14 C14 -4.2956 -3.4794 -8.8921 C.3 1 <0> -0.1206 15 C15 -5.7908 -3.2809 -8.6354 C.3 1 <0> -0.1194 16 C16 -6.4815 -2.8690 -9.9370 C.3 1 <0> -0.1107 17 C17 -7.9767 -2.6705 -9.6802 C.3 1 <0> -0.1124 18 C18 -8.6570 -2.2648 -10.9623 C.2 1 <0> 0.4573 19 O1 -8.0122 -2.1466 -11.9772 O.2 1 <0> -0.5056 20 O2 -9.9794 -2.0348 -10.9767 O.3 1 <0> -0.3424 21 C19 -10.5580 -1.6538 -12.2265 C.3 1 <0> 0.0320 22 C20 -12.0618 -1.4364 -12.0471 C.3 1 <0> 0.1085 23 H1 -12.5095 -2.3318 -11.6159 H 1 <0> 0.1176 24 C21 -12.7017 -1.1507 -13.4072 C.3 1 <0> 0.1097 25 O3 -14.1201 -1.0630 -13.2574 O.3 1 <0> -0.7533 26 P1 -15.1155 -0.7711 -14.4886 P.3 1 <0> 2.2148 27 O4 -14.6867 0.5318 -15.1998 O.2 1 <0> -1.0899 28 O5 -15.0563 -1.9472 -15.4888 O.3 1 <0> -1.0845 29 O6 -16.6194 -0.6112 -13.9366 O.3 1 <0> -0.7608 30 C22 -17.7198 -0.2436 -14.7709 C.3 1 <0> 0.1016 31 C23 -18.9978 -0.1826 -13.9320 C.3 1 <0> -0.0077 32 N1 -18.9117 0.9408 -12.9894 N.4 1 <0> -0.2691 33 C24 -18.8366 2.2029 -13.7373 C.3 1 <0> -0.0541 34 C25 -20.1029 0.9512 -12.1298 C.3 1 <0> -0.0423 35 C26 -17.7095 0.7917 -12.1585 C.3 1 <0> -0.0375 36 O7 -12.2819 -0.3263 -11.1746 O.3 1 <0> -0.5463 37 H2 1.4648 3.4796 -1.5395 H 1 <0> 0.0534 38 H3 -0.2566 3.1823 -1.8807 H 1 <0> 0.0535 39 H4 0.2698 3.5597 -0.2228 H 1 <0> 0.0534 40 H5 1.5415 1.4325 -0.1423 H 1 <0> 0.0604 41 H6 -0.1800 1.1351 -0.4836 H 1 <0> 0.0605 42 H7 0.3271 0.9798 -2.9058 H 1 <0> 0.0611 43 H8 2.0485 1.2772 -2.5646 H 1 <0> 0.0613 44 H9 2.1252 -0.7700 -1.1674 H 1 <0> 0.0615 45 H10 0.4037 -1.0673 -1.5087 H 1 <0> 0.0619 46 H11 0.9107 -1.2227 -3.9310 H 1 <0> 0.0756 47 H12 2.6322 -0.9253 -3.5897 H 1 <0> 0.0686 48 H13 2.5727 -3.1386 -2.1385 H 1 <0> 0.1086 49 H14 1.3227 -4.7570 -3.3818 H 1 <0> 0.1082 50 H15 -0.5759 -3.4607 -4.6810 H 1 <0> 0.0832 51 H16 0.6462 -2.2165 -5.0369 H 1 <0> 0.0831 52 H17 1.9825 -4.1088 -6.3183 H 1 <0> 0.1080 53 H18 0.3832 -5.3579 -7.5868 H 1 <0> 0.1088 54 H19 -1.8524 -5.4340 -6.1836 H 1 <0> 0.0685 55 H20 -1.5588 -3.7214 -5.7975 H 1 <0> 0.0753 56 H21 -1.6764 -3.1575 -8.2093 H 1 <0> 0.0622 57 H22 -1.9700 -4.8701 -8.5954 H 1 <0> 0.0620 58 H23 -4.0383 -4.8236 -7.2285 H 1 <0> 0.0617 59 H24 -3.7447 -3.1110 -6.8423 H 1 <0> 0.0613 60 H25 -3.8622 -2.5471 -9.2542 H 1 <0> 0.0629 61 H26 -4.1559 -4.2597 -9.6403 H 1 <0> 0.0631 62 H27 -6.2242 -4.2132 -8.2733 H 1 <0> 0.0647 63 H28 -5.9306 -2.5007 -7.8872 H 1 <0> 0.0645 64 H29 -6.0481 -1.9367 -10.2990 H 1 <0> 0.0722 65 H30 -6.3418 -3.6493 -10.6851 H 1 <0> 0.0725 66 H31 -8.4101 -3.6028 -9.3182 H 1 <0> 0.1063 67 H32 -8.1164 -1.8903 -8.9321 H 1 <0> 0.1063 68 H33 -10.0962 -0.7297 -12.5740 H 1 <0> 0.0763 69 H34 -10.3899 -2.4423 -12.9601 H 1 <0> 0.0832 70 H35 -12.3186 -0.2081 -13.7981 H 1 <0> 0.0647 71 H36 -12.4586 -1.9568 -14.0996 H 1 <0> 0.0687 72 H37 -17.5291 0.7338 -15.2141 H 1 <0> 0.0798 73 H38 -17.8393 -0.9841 -15.5618 H 1 <0> 0.1013 74 H39 -19.8567 -0.0414 -14.5881 H 1 <0> 0.1372 75 H40 -19.1134 -1.1140 -13.3776 H 1 <0> 0.1352 76 H41 -19.7286 2.3135 -14.3539 H 1 <0> 0.1194 77 H42 -18.7727 3.0365 -13.0379 H 1 <0> 0.1201 78 H43 -17.9527 2.1952 -14.3752 H 1 <0> 0.1278 79 H44 -20.1586 0.0147 -11.5748 H 1 <0> 0.1184 80 H45 -20.0390 1.7848 -11.4304 H 1 <0> 0.1179 81 H46 -20.9949 1.0618 -12.7463 H 1 <0> 0.1170 82 H47 -16.8233 0.9811 -12.7643 H 1 <0> 0.1316 83 H48 -17.7461 1.5052 -11.3352 H 1 <0> 0.1073 84 H49 -17.6670 -0.2217 -11.7594 H 1 <0> 0.1229 85 H50 -11.9095 0.5063 -11.4958 H 1 <0> 0.3731 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 2 18 6 48 1 19 7 8 1 20 7 49 1 21 8 9 1 22 8 50 1 23 8 51 1 24 9 10 2 25 9 52 1 26 10 11 1 27 10 53 1 28 11 12 1 29 11 54 1 30 11 55 1 31 12 13 1 32 12 56 1 33 12 57 1 34 13 14 1 35 13 58 1 36 13 59 1 37 14 15 1 38 14 60 1 39 14 61 1 40 15 16 1 41 15 62 1 42 15 63 1 43 16 17 1 44 16 64 1 45 16 65 1 46 17 18 1 47 17 66 1 48 17 67 1 49 18 19 2 50 18 20 1 51 20 21 1 52 21 22 1 53 21 68 1 54 21 69 1 55 22 23 1 56 22 24 1 57 22 36 1 58 24 25 1 59 24 70 1 60 24 71 1 61 25 26 1 62 26 27 2 63 26 28 1 64 26 29 1 65 29 30 1 66 30 31 1 67 30 72 1 68 30 73 1 69 31 32 1 70 31 74 1 71 31 75 1 72 32 33 1 73 32 34 1 74 32 35 1 75 33 76 1 76 33 77 1 77 33 78 1 78 34 79 1 79 34 80 1 80 34 81 1 81 35 82 1 82 35 83 1 83 35 84 1 84 36 85 1 @MOLECULE ZINC00967474 15 15 0 0 0 SMALL USER_CHARGES thiazolidine-4-carboxylic acid @ATOM 1 C1 1.6960 -0.2462 -0.6809 C.3 1 <0> -0.0545 2 C2 2.1302 1.2208 -0.9369 C.3 1 <0> -0.0339 3 H1 1.8767 1.4985 -1.9599 H 1 <0> 0.1504 4 C3 -0.0229 1.8399 0.0122 C.3 1 <0> 0.0358 5 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2258 6 C4 3.6199 1.3407 -0.7427 C.2 1 <0> 0.4627 7 O1 4.0606 1.7833 0.2916 O.co2 1 <0> -0.6058 8 H2 2.3479 -0.7263 0.0489 H 1 <0> 0.1279 9 H3 1.6663 -0.8148 -1.6104 H 1 <0> 0.1424 10 H4 -0.5104 2.2330 -0.8800 H 1 <0> 0.1537 11 H5 -0.4932 2.2233 0.9177 H 1 <0> 0.1646 12 N1 1.4449 2.1322 0.0020 N.4 1 <0> -0.5095 13 H6 1.5970 3.1036 -0.2937 H 1 <0> 0.4373 14 H7 1.8257 1.9983 0.9461 H 1 <0> 0.4431 15 O2 4.4571 0.9559 -1.7188 O.co2 1 <0> -0.6883 @BOND 1 1 5 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 6 1 7 2 12 1 8 4 5 1 9 4 10 1 10 4 11 1 11 4 12 1 12 6 7 2 13 6 15 1 14 12 13 1 15 12 14 1 @MOLECULE ZINC34275400 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5223 0.0104 C.3 1 <0> -0.1342 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0500 3 C3 -1.4027 -0.5597 0.0578 C.3 1 <0> -0.1011 4 C4 -2.0135 -0.2300 1.4256 C.3 1 <0> -0.1077 5 C5 -1.1847 -0.8111 2.5671 C.3 1 <0> -0.0373 6 H1 -1.1970 -1.9052 2.4779 H 1 <0> 0.0787 7 C6 -1.8102 -0.4366 3.8865 C.ar 1 <0> -0.0657 8 C7 -3.0369 -1.0134 4.1962 C.ar 1 <0> -0.1061 9 C8 -3.6710 -0.7282 5.3872 C.ar 1 <0> -0.1349 10 C9 -3.0811 0.1429 6.2888 C.ar 1 <0> 0.0858 11 C10 -1.8561 0.7217 5.9828 C.ar 1 <0> 0.0670 12 C11 -1.2216 0.4320 4.7785 C.ar 1 <0> -0.0748 13 C12 0.1020 1.0991 4.5019 C.3 1 <0> -0.0812 14 C13 0.3645 1.0993 2.9896 C.3 1 <0> -0.1133 15 C14 0.2720 -0.3422 2.5081 C.3 1 <0> -0.0614 16 H2 0.8380 -0.9639 3.2336 H 1 <0> 0.0658 17 C15 0.8335 -0.6078 1.1509 C.3 1 <0> -0.0781 18 H3 0.8464 -1.7136 1.0081 H 1 <0> 0.0664 19 C16 2.2430 -0.1096 0.8155 C.3 1 <0> -0.1118 20 C17 2.3058 -0.2993 -0.7278 C.3 1 <0> -0.1573 21 C18 0.8402 -0.4481 -1.2124 C.3 1 <0> 0.1031 22 H4 0.6164 -1.4801 -1.4586 H 1 <0> 0.0588 23 O1 0.5875 0.4167 -2.3173 O.3 1 <0> -0.5568 24 O2 -1.2766 1.5757 6.8688 O.3 1 <0> -0.3261 25 C19 -0.4001 1.0043 7.8421 C.3 1 <0> 0.0354 26 O3 -3.6977 0.4304 7.4661 O.3 1 <0> -0.4868 27 H5 1.0035 1.8993 0.0460 H 1 <0> 0.0548 28 H6 -0.5080 1.8840 -0.8939 H 1 <0> 0.0631 29 H7 -0.5661 1.8734 0.8851 H 1 <0> 0.0576 30 H8 -2.0107 -0.1121 -0.7331 H 1 <0> 0.0689 31 H9 -1.3799 -1.6435 -0.0831 H 1 <0> 0.0612 32 H10 -2.1018 0.8453 1.5489 H 1 <0> 0.0681 33 H11 -3.0177 -0.6631 1.4702 H 1 <0> 0.0622 34 H12 -3.4965 -1.6947 3.4957 H 1 <0> 0.1286 35 H13 -4.6239 -1.1823 5.6166 H 1 <0> 0.1333 36 H14 0.0742 2.1268 4.8556 H 1 <0> 0.0831 37 H15 0.8973 0.5529 5.0017 H 1 <0> 0.0740 38 H16 -0.4038 1.7142 2.5212 H 1 <0> 0.0747 39 H17 1.3522 1.5082 2.7937 H 1 <0> 0.0733 40 H18 2.3816 0.9305 1.0908 H 1 <0> 0.0736 41 H19 2.9938 -0.7355 1.3038 H 1 <0> 0.0639 42 H20 2.7698 0.5687 -1.1929 H 1 <0> 0.0741 43 H21 2.8696 -1.2013 -0.9662 H 1 <0> 0.0649 44 H22 1.0852 0.1912 -3.1152 H 1 <0> 0.3745 45 H23 0.4249 0.5016 7.3375 H 1 <0> 0.0462 46 H24 -0.0071 1.7925 8.4842 H 1 <0> 0.0962 47 H25 -0.9497 0.2831 8.4470 H 1 <0> 0.0419 48 H26 -3.4603 -0.1649 8.1901 H 1 <0> 0.3854 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 24 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 23 44 1 47 24 25 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @MOLECULE ZINC31430475 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1066 1.2172 2.0773 C.ar 1 <0> -0.0729 2 C2 1.0617 1.9411 2.1458 C.ar 1 <0> -0.1496 3 C3 2.2695 1.3525 1.7870 C.ar 1 <0> 0.1230 4 C4 2.3040 0.0303 1.3573 C.ar 1 <0> -0.1499 5 C5 1.1417 -0.7028 1.2845 C.ar 1 <0> -0.0784 6 C6 -0.0777 -0.1150 1.6452 C.ar 1 <0> -0.0968 7 C7 -1.3206 -0.8923 1.5705 C.2 1 <0> 0.0006 8 C8 -1.2899 -2.1812 1.1520 C.2 1 <0> -0.2502 9 C9 -2.4820 -2.9267 1.0804 C.2 1 <0> 0.3737 10 O1 -3.5382 -2.4149 1.3936 O.2 1 <0> -0.4238 11 C10 -2.4478 -4.3597 0.6151 C.3 1 <0> -0.2170 12 C11 -3.8443 -4.9261 0.6298 C.2 1 <0> 0.3624 13 O2 -4.7770 -4.2332 0.9839 O.2 1 <0> -0.4038 14 C12 -4.0678 -6.2583 0.2332 C.2 1 <0> -0.2487 15 C13 -5.3341 -6.7288 0.1213 C.2 1 <0> -0.0009 16 C14 -6.4676 -5.7964 0.1377 C.ar 1 <0> -0.0871 17 C15 -6.4310 -4.6315 -0.6396 C.ar 1 <0> -0.0394 18 C16 -7.4966 -3.7611 -0.6208 C.ar 1 <0> -0.1478 19 C17 -8.6085 -4.0360 0.1681 C.ar 1 <0> 0.1182 20 C18 -8.6501 -5.1909 0.9417 C.ar 1 <0> -0.1531 21 C19 -7.5924 -6.0710 0.9264 C.ar 1 <0> -0.0816 22 O3 -9.6564 -3.1740 0.1833 O.3 1 <0> -0.4992 23 O4 3.4186 2.0711 1.8560 O.3 1 <0> -0.4983 24 H1 -1.0434 1.6740 2.3605 H 1 <0> 0.1345 25 H2 1.0406 2.9684 2.4785 H 1 <0> 0.1346 26 H3 3.2447 -0.4219 1.0798 H 1 <0> 0.1342 27 H4 1.1695 -1.7293 0.9500 H 1 <0> 0.1345 28 H5 -2.2597 -0.4372 1.8490 H 1 <0> 0.1370 29 H6 -0.3509 -2.6363 0.8735 H 1 <0> 0.1324 30 H7 -2.0488 -4.4032 -0.3983 H 1 <0> 0.1253 31 H8 -1.8121 -4.9429 1.2813 H 1 <0> 0.1252 32 H9 -3.2303 -6.9055 0.0182 H 1 <0> 0.1382 33 H10 -5.5090 -7.7897 0.0199 H 1 <0> 0.1378 34 H11 -5.5679 -4.4169 -1.2523 H 1 <0> 0.1172 35 H12 -7.4693 -2.8626 -1.2194 H 1 <0> 0.1274 36 H13 -9.5161 -5.3995 1.5525 H 1 <0> 0.1290 37 H14 -7.6275 -6.9696 1.5244 H 1 <0> 0.1273 38 H15 -10.3295 -3.3612 -0.4853 H 1 <0> 0.3906 39 H16 3.8689 2.0117 2.7097 H 1 <0> 0.3954 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 28 1 15 8 9 1 16 8 29 1 17 9 10 2 18 9 11 1 19 11 12 1 20 11 30 1 21 11 31 1 22 12 13 2 23 12 14 1 24 14 15 2 25 14 32 1 26 15 16 1 27 15 33 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 34 1 32 18 19 ar 33 18 35 1 34 19 20 ar 35 19 22 1 36 20 21 ar 37 20 36 1 38 21 37 1 39 22 38 1 40 23 39 1 @MOLECULE ZINC35465169 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0602 1.3784 0.6370 C.3 1 <0> -0.1184 2 C2 0.0551 -0.1252 0.3541 C.3 1 <0> -0.1200 3 C3 -1.3866 -0.6374 0.3447 C.3 1 <0> -0.1125 4 C4 -1.3917 -2.1411 0.0618 C.3 1 <0> -0.1025 5 C5 -2.8117 -2.6456 0.0525 C.2 1 <0> -0.1594 6 C6 -3.2539 -3.3387 -0.9674 C.2 1 <0> -0.1596 7 C7 -2.3018 -3.7771 -2.0501 C.3 1 <0> -0.1027 8 C8 -2.4183 -5.2895 -2.2500 C.3 1 <0> -0.1124 9 C9 -1.4516 -5.7346 -3.3493 C.3 1 <0> -0.1200 10 C10 -1.5681 -7.2470 -3.5492 C.3 1 <0> -0.1184 11 C11 -0.6014 -7.6921 -4.6484 C.3 1 <0> -0.1210 12 C12 -0.7178 -9.2045 -4.8483 C.3 1 <0> -0.0930 13 C13 0.2488 -9.6495 -5.9476 C.3 1 <0> -0.1840 14 C14 0.1341 -11.1392 -6.1445 C.2 1 <0> 0.4879 15 O1 -0.6483 -11.7850 -5.4683 O.co2 1 <0> -0.7006 16 O2 0.8237 -11.6986 -6.9800 O.co2 1 <0> -0.7114 17 C15 1.5019 1.8907 0.6464 C.3 1 <0> -0.1210 18 C16 1.5070 3.3943 0.9293 C.3 1 <0> -0.0931 19 C17 2.9487 3.9065 0.9387 C.3 1 <0> -0.1841 20 C18 2.9537 5.3876 1.2173 C.2 1 <0> 0.4879 21 O3 1.9018 5.9786 1.3922 O.co2 1 <0> -0.7006 22 O4 4.0098 5.9947 1.2679 O.co2 1 <0> -0.7114 23 H1 -0.5042 1.8960 -0.1387 H 1 <0> 0.0592 24 H2 -0.3988 1.5671 1.6075 H 1 <0> 0.0587 25 H3 0.5140 -0.3139 -0.6164 H 1 <0> 0.0598 26 H4 0.6195 -0.6428 1.1298 H 1 <0> 0.0591 27 H5 -1.8456 -0.4487 1.3152 H 1 <0> 0.0594 28 H6 -1.9510 -0.1199 -0.4310 H 1 <0> 0.0606 29 H7 -0.9328 -2.3298 -0.9087 H 1 <0> 0.0765 30 H8 -0.8273 -2.6586 0.8375 H 1 <0> 0.0671 31 H9 -3.4648 -2.4358 0.8867 H 1 <0> 0.1051 32 H10 -4.3008 -3.5960 -1.0322 H 1 <0> 0.1050 33 H11 -2.5505 -3.2674 -2.9809 H 1 <0> 0.0669 34 H12 -1.2814 -3.5265 -1.7600 H 1 <0> 0.0766 35 H13 -2.1695 -5.7993 -1.3192 H 1 <0> 0.0606 36 H14 -3.4386 -5.5402 -2.5401 H 1 <0> 0.0594 37 H15 -1.7003 -5.2248 -4.2801 H 1 <0> 0.0591 38 H16 -0.4312 -5.4839 -3.0592 H 1 <0> 0.0598 39 H17 -1.3193 -7.7567 -2.6184 H 1 <0> 0.0592 40 H18 -2.5884 -7.4976 -3.8393 H 1 <0> 0.0587 41 H19 -0.8501 -7.1823 -5.5792 H 1 <0> 0.0537 42 H20 0.4190 -7.4414 -4.3583 H 1 <0> 0.0544 43 H21 -0.4691 -9.7142 -3.9175 H 1 <0> 0.0568 44 H22 -1.7382 -9.4551 -5.1384 H 1 <0> 0.0564 45 H23 0.0001 -9.1398 -6.8784 H 1 <0> 0.0540 46 H24 1.2692 -9.3989 -5.6575 H 1 <0> 0.0545 47 H25 2.0663 1.3731 1.4221 H 1 <0> 0.0538 48 H26 1.9608 1.7020 -0.3241 H 1 <0> 0.0543 49 H27 0.9426 3.9119 0.1536 H 1 <0> 0.0568 50 H28 1.0480 3.5830 1.8998 H 1 <0> 0.0564 51 H29 3.5131 3.3890 1.7144 H 1 <0> 0.0540 52 H30 3.4077 3.7178 -0.0318 H 1 <0> 0.0544 @BOND 1 1 2 1 2 1 17 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 2 15 5 31 1 16 6 7 1 17 6 32 1 18 7 8 1 19 7 33 1 20 7 34 1 21 8 9 1 22 8 35 1 23 8 36 1 24 9 10 1 25 9 37 1 26 9 38 1 27 10 11 1 28 10 39 1 29 10 40 1 30 11 12 1 31 11 41 1 32 11 42 1 33 12 13 1 34 12 43 1 35 12 44 1 36 13 14 1 37 13 45 1 38 13 46 1 39 14 15 2 40 14 16 1 41 17 18 1 42 17 47 1 43 17 48 1 44 18 19 1 45 18 49 1 46 18 50 1 47 19 20 1 48 19 51 1 49 19 52 1 50 20 21 2 51 20 22 1 @MOLECULE ZINC33473296 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1656 2.4678 1.6322 C.ar 1 <0> -0.1610 2 C2 1.3957 2.8525 1.1819 C.ar 1 <0> -0.0011 3 C3 2.2788 1.9013 0.6543 C.ar 1 <0> -0.0323 4 C4 1.8913 0.5503 0.5920 C.ar 1 <0> 0.1075 5 C5 0.6416 0.1757 1.0528 C.ar 1 <0> -0.1827 6 C6 -0.2205 1.1318 1.5718 C.ar 1 <0> 0.1013 7 O1 -1.4458 0.7622 2.0231 O.3 1 <0> -0.5045 8 O2 2.7377 -0.3796 0.0829 O.3 1 <0> -0.4915 9 C7 3.5994 2.3117 0.1693 C.2 1 <0> -0.1108 10 C8 3.7119 3.3535 -0.6906 C.2 1 <0> -0.1786 11 C9 2.5578 3.9026 -1.2886 C.2 1 <0> 0.4950 12 O3 1.4686 3.3643 -1.1269 O.co2 1 <0> -0.6751 13 O4 2.6445 4.9178 -1.9697 O.co2 1 <0> -0.7007 14 H1 -0.5102 3.2038 2.0419 H 1 <0> 0.1197 15 H2 1.6881 3.8909 1.2320 H 1 <0> 0.1193 16 H3 0.3369 -0.8594 1.0080 H 1 <0> 0.1224 17 H4 -2.1379 0.7888 1.3484 H 1 <0> 0.3839 18 H5 3.3205 -0.7831 0.7406 H 1 <0> 0.3768 19 H6 4.4830 1.7841 0.4970 H 1 <0> 0.1096 20 H7 4.6850 3.7632 -0.9180 H 1 <0> 0.1028 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 17 1 14 8 18 1 15 9 10 2 16 9 19 1 17 10 11 1 18 10 20 1 19 11 12 2 20 11 13 1 @MOLECULE ZINC03830892 36 35 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 2.5551 4.1869 0.0001 C.3 1 <0> -0.1140 2 C2 1.1197 3.6573 0.0110 C.3 1 <0> -0.1493 3 C3 1.1401 2.1505 0.0027 C.2 1 <0> 0.5132 4 O1 2.1985 1.5584 -0.0106 O.2 1 <0> -0.4977 5 N1 -0.0178 1.4608 0.0101 N.am 1 <0> -0.7103 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1469 7 H1 0.8543 -0.3591 0.5815 H 1 <0> 0.1277 8 C5 0.1210 -0.5046 -1.4389 C.3 1 <0> -0.0925 9 S1 1.7226 0.0009 -2.1244 S.3 1 <0> -0.1791 10 C6 -1.2729 -0.5271 0.6119 C.2 1 <0> 0.5090 11 O2 -2.1152 0.2475 1.0137 O.2 1 <0> -0.5471 12 N2 -1.4771 -1.8556 0.7108 N.am 1 <0> -0.6929 13 C7 -2.7165 -2.3641 1.3036 C.3 1 <0> 0.0748 14 C8 -2.6961 -3.8709 1.2954 C.2 1 <0> 0.4582 15 O3 -1.7439 -4.4597 0.8409 O.co2 1 <0> -0.6336 16 C9 2.5343 5.7167 0.0086 C.3 1 <0> -0.0163 17 H2 1.9481 6.0675 0.8579 H 1 <0> 0.1394 18 C10 3.9439 6.2376 0.1217 C.2 1 <0> 0.4591 19 O4 4.5263 6.6237 -0.8640 O.co2 1 <0> -0.6187 20 H3 3.0822 3.8258 0.8832 H 1 <0> 0.1204 21 H4 3.0652 3.8354 -0.8966 H 1 <0> 0.0945 22 H5 0.5925 4.0184 -0.8721 H 1 <0> 0.0834 23 H6 0.6095 4.0088 0.9078 H 1 <0> 0.1069 24 H7 -0.8643 1.9343 0.0167 H 1 <0> 0.4096 25 H8 0.0465 -1.5919 -1.4531 H 1 <0> 0.1029 26 H9 -0.6823 -0.0775 -2.0393 H 1 <0> 0.0901 27 H10 1.7101 -0.4899 -3.3766 H 1 <0> 0.0461 28 H11 -0.8034 -2.4751 0.3894 H 1 <0> 0.4108 29 H12 -2.8013 -2.0075 2.3302 H 1 <0> 0.0776 30 H13 -3.5688 -2.0091 0.7242 H 1 <0> 0.0766 31 H14 1.8463 7.2106 -1.2298 H 1 <0> 0.4319 32 H15 2.4561 5.8931 -2.0411 H 1 <0> 0.4353 33 O5 -3.7357 -4.5590 1.7929 O.co2 1 <0> -0.7529 34 O6 4.5524 6.2727 1.3176 O.co2 1 <0> -0.7019 35 N3 1.9078 6.1938 -1.2369 N.4 1 <0> -0.6274 36 H16 0.9619 5.8014 -1.3108 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 16 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 24 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 27 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 28 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 2 27 14 33 1 28 16 17 1 29 16 18 1 30 16 35 1 31 18 19 2 32 18 34 1 33 31 35 1 34 32 35 1 35 35 36 1 @MOLECULE ZINC03830894 36 35 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1140 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1494 3 C3 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.5132 4 O1 -1.7359 2.2682 -1.0884 O.2 1 <0> -0.4979 5 N1 -0.2884 1.2723 -2.4431 N.am 1 <0> -0.7105 6 C4 -0.9970 1.7576 -3.6299 C.3 1 <0> 0.1479 7 H1 -1.4009 2.7504 -3.4314 H 1 <0> 0.1269 8 C5 -2.1412 0.7998 -3.9680 C.3 1 <0> -0.0947 9 S1 -3.3679 0.8277 -2.6319 S.3 1 <0> -0.1778 10 C6 -0.0405 1.8277 -4.7924 C.2 1 <0> 0.5094 11 O2 1.1189 1.5041 -4.6440 O.2 1 <0> -0.5489 12 N2 -0.4735 2.2499 -5.9968 N.am 1 <0> -0.6927 13 C7 0.4564 2.3180 -7.1268 C.3 1 <0> 0.0749 14 C8 -0.2725 2.8173 -8.3477 C.2 1 <0> 0.4580 15 O3 -1.4480 3.0883 -8.2808 O.co2 1 <0> -0.6331 16 C9 0.0111 1.0724 2.5063 C.3 1 <0> -0.0162 17 H2 0.1037 -0.0125 2.4560 H 1 <0> 0.1393 18 C10 -0.7607 1.4538 3.7432 C.2 1 <0> 0.4591 19 O4 -0.4228 2.4141 4.3940 O.co2 1 <0> -0.6186 20 H3 -0.7436 2.6691 1.2728 H 1 <0> 0.0921 21 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.1226 22 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1073 23 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0829 24 H7 0.5068 0.7259 -2.5426 H 1 <0> 0.4096 25 H8 -2.6123 1.1112 -4.9003 H 1 <0> 0.1021 26 H9 -1.7482 -0.2108 -4.0794 H 1 <0> 0.0906 27 H10 -4.3111 -0.0409 -3.0380 H 1 <0> 0.0487 28 H11 -1.4008 2.5087 -6.1155 H 1 <0> 0.4111 29 H12 1.2715 3.0004 -6.8860 H 1 <0> 0.0770 30 H13 0.8602 1.3253 -7.3254 H 1 <0> 0.0768 31 H14 1.2906 2.6822 2.6059 H 1 <0> 0.4354 32 H15 1.8819 1.3083 3.3328 H 1 <0> 0.4319 33 O5 0.3843 2.9608 -9.5096 O.co2 1 <0> -0.7531 34 O6 -1.8237 0.7269 4.1217 O.co2 1 <0> -0.7020 35 N3 1.3586 1.6682 2.5364 N.4 1 <0> -0.6278 36 H16 1.8549 1.4242 1.6714 H 1 <0> 0.4197 @BOND 1 1 2 1 2 1 16 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 24 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 27 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 28 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 2 27 14 33 1 28 16 17 1 29 16 18 1 30 16 35 1 31 18 19 2 32 18 34 1 33 31 35 1 34 32 35 1 35 35 36 1 @MOLECULE ZINC03875982 78 79 0 0 0 SMALL USER_CHARGES 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol @ATOM 1 C1 -3.2093 4.1997 2.3297 C.3 1 <0> -0.1043 2 C2 -2.2371 3.0491 2.3745 C.ar 1 <0> -0.1048 3 C3 -1.9742 2.4204 3.5724 C.ar 1 <0> -0.1118 4 C4 -1.0794 1.3618 3.6155 C.ar 1 <0> 0.0722 5 C5 -0.4527 0.9404 2.4537 C.ar 1 <0> -0.0816 6 C6 -0.7168 1.5713 1.2498 C.ar 1 <0> -0.1433 7 C7 -1.6113 2.6256 1.2068 C.ar 1 <0> 0.1338 8 O1 -1.9043 3.2686 0.0453 O.3 1 <0> -0.2993 9 C8 -1.0145 3.0932 -1.0579 C.3 1 <0> 0.1178 10 C9 -0.7514 1.5921 -1.2334 C.3 1 <0> -0.1489 11 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0781 12 C11 0.3034 3.8180 -0.7772 C.3 1 <0> -0.1776 13 C12 -1.6526 3.6566 -2.3292 C.3 1 <0> -0.1040 14 C13 -1.7985 5.1739 -2.1974 C.3 1 <0> -0.1211 15 C14 -2.4367 5.7373 -3.4687 C.3 1 <0> -0.1149 16 C15 -2.5825 7.2546 -3.3368 C.3 1 <0> -0.0914 17 H1 -3.1404 7.4886 -2.4301 H 1 <0> 0.0687 18 C16 -1.1954 7.8958 -3.2618 C.3 1 <0> -0.1498 19 C17 -3.3325 7.8025 -4.5527 C.3 1 <0> -0.1150 20 C18 -3.5880 9.2990 -4.3626 C.3 1 <0> -0.1220 21 C19 -4.3380 9.8468 -5.5784 C.3 1 <0> -0.1151 22 C20 -4.5935 11.3433 -5.3883 C.3 1 <0> -0.0922 23 H2 -5.1163 11.5058 -4.4457 H 1 <0> 0.0679 24 C21 -3.2582 12.0899 -5.3663 C.3 1 <0> -0.1498 25 C22 -5.4506 11.8651 -6.5433 C.3 1 <0> -0.1152 26 C23 -5.8103 13.3305 -6.2900 C.3 1 <0> -0.1227 27 C24 -6.6674 13.8523 -7.4450 C.3 1 <0> -0.1155 28 C25 -7.0271 15.3176 -7.1916 C.3 1 <0> -0.0985 29 C26 -5.7546 16.1667 -7.2161 C.3 1 <0> -0.1495 30 C27 -7.9853 15.8033 -8.2811 C.3 1 <0> -0.1490 31 C28 0.5200 -0.2097 2.5005 C.3 1 <0> -0.1165 32 O2 -0.8173 0.7388 4.7955 O.3 1 <0> -0.4938 33 H3 -4.2139 3.8195 2.1446 H 1 <0> 0.0687 34 H4 -3.1907 4.7284 3.2827 H 1 <0> 0.0642 35 H5 -2.9264 4.8835 1.5293 H 1 <0> 0.0715 36 H6 -2.4632 2.7523 4.4764 H 1 <0> 0.1334 37 H7 -0.1374 1.4277 -2.1189 H 1 <0> 0.0844 38 H8 -1.6984 1.0628 -1.3388 H 1 <0> 0.0770 39 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0842 40 H10 1.0101 1.4625 0.0003 H 1 <0> 0.0803 41 H11 0.9867 3.6661 -1.6127 H 1 <0> 0.0717 42 H12 0.1125 4.8840 -0.6531 H 1 <0> 0.0706 43 H13 0.7498 3.4203 0.1342 H 1 <0> 0.0629 44 H14 -1.0201 3.4256 -3.1864 H 1 <0> 0.0814 45 H15 -2.6358 3.2081 -2.4718 H 1 <0> 0.0730 46 H16 -2.4310 5.4050 -1.3402 H 1 <0> 0.0684 47 H17 -0.8154 5.6225 -2.0548 H 1 <0> 0.0681 48 H18 -1.8042 5.5063 -4.3258 H 1 <0> 0.0604 49 H19 -3.4198 5.2888 -3.6112 H 1 <0> 0.0609 50 H20 -1.2993 8.9767 -3.1679 H 1 <0> 0.0549 51 H21 -0.6611 7.5055 -2.3957 H 1 <0> 0.0544 52 H22 -0.6375 7.6618 -4.1686 H 1 <0> 0.0526 53 H23 -2.7330 7.6473 -5.4496 H 1 <0> 0.0601 54 H24 -4.2844 7.2818 -4.6573 H 1 <0> 0.0598 55 H25 -4.1876 9.4541 -3.4656 H 1 <0> 0.0590 56 H26 -2.6362 9.8196 -4.2579 H 1 <0> 0.0663 57 H27 -3.7385 9.6916 -6.4754 H 1 <0> 0.0601 58 H28 -5.2899 9.3261 -5.6831 H 1 <0> 0.0596 59 H29 -2.7355 11.9274 -6.3089 H 1 <0> 0.0526 60 H30 -3.4403 13.1560 -5.2308 H 1 <0> 0.0546 61 H31 -2.6477 11.7181 -4.5434 H 1 <0> 0.0548 62 H32 -4.8919 11.7841 -7.4758 H 1 <0> 0.0602 63 H33 -6.3636 11.2739 -6.6143 H 1 <0> 0.0597 64 H34 -6.3690 13.4114 -5.3575 H 1 <0> 0.0591 65 H35 -4.8973 13.9217 -6.2190 H 1 <0> 0.0665 66 H36 -6.1087 13.7713 -8.3774 H 1 <0> 0.0605 67 H37 -7.5803 13.2611 -7.5159 H 1 <0> 0.0599 68 H38 -7.5073 15.4107 -6.2175 H 1 <0> 0.0679 69 H39 -5.0719 15.8208 -6.4399 H 1 <0> 0.0561 70 H40 -5.2743 16.0737 -8.1902 H 1 <0> 0.0533 71 H41 -6.0108 17.2107 -7.0356 H 1 <0> 0.0522 72 H42 -8.8918 15.1984 -8.2636 H 1 <0> 0.0534 73 H43 -8.2415 16.8472 -8.1006 H 1 <0> 0.0536 74 H44 -7.5051 15.7102 -9.2552 H 1 <0> 0.0536 75 H45 1.5240 0.1710 2.6879 H 1 <0> 0.0702 76 H46 0.2357 -0.8937 3.3002 H 1 <0> 0.0744 77 H47 0.5038 -0.7384 1.5475 H 1 <0> 0.0699 78 H48 -0.0800 1.1243 5.2884 H 1 <0> 0.3852 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 32 1 11 5 6 ar 12 5 31 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 77 31 76 1 78 31 77 1 79 32 78 1 @MOLECULE ZINC04492869 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4142 3.1646 0.1876 C.3 1 <0> -0.1396 2 C2 0.0119 1.7805 -0.2292 C.2 1 <0> -0.0471 3 C3 0.0989 1.5104 -1.5259 C.2 1 <0> -0.2361 4 C4 0.4998 0.1765 -1.9856 C.2 1 <0> 0.3940 5 O1 0.3866 -0.1459 -3.1498 O.2 1 <0> -0.4702 6 C5 1.0593 -0.7851 -0.9575 C.3 1 <0> -0.1581 7 C6 0.1996 -0.6517 0.3077 C.3 1 <0> -0.0344 8 C7 0.3228 0.7771 0.8413 C.3 1 <0> 0.2125 9 C8 -0.6414 0.9599 1.9850 C.2 1 <0> -0.2509 10 C9 -0.1833 1.2579 3.2032 C.2 1 <0> -0.0632 11 C10 -1.1187 1.4352 4.3128 C.2 1 <0> -0.1054 12 C11 -0.6504 1.6157 5.5716 C.2 1 <0> -0.1713 13 C12 0.7243 1.4344 5.8471 C.2 1 <0> 0.4999 14 O2 1.4711 0.9999 4.9784 O.co2 1 <0> -0.6779 15 O3 1.1689 1.7117 6.9547 O.co2 1 <0> -0.6978 16 C13 -2.6036 1.4173 4.0566 C.3 1 <0> -0.1132 17 O4 1.6542 0.9930 1.3135 O.3 1 <0> -0.5347 18 C14 0.6938 -1.6372 1.3686 C.3 1 <0> -0.1339 19 C15 -1.2615 -0.9525 -0.0322 C.3 1 <0> -0.1490 20 H1 0.4651 3.8011 0.2867 H 1 <0> 0.0800 21 H2 -1.0817 3.5818 -0.5664 H 1 <0> 0.0691 22 H3 -0.9343 3.1120 1.1441 H 1 <0> 0.0834 23 H4 -0.1279 2.2797 -2.2491 H 1 <0> 0.1295 24 H5 1.0056 -1.8057 -1.3364 H 1 <0> 0.0901 25 H6 2.0938 -0.5262 -0.7319 H 1 <0> 0.1095 26 H7 -1.7029 0.8498 1.8192 H 1 <0> 0.1068 27 H8 0.8782 1.3679 3.3690 H 1 <0> 0.1808 28 H9 -1.3273 1.8980 6.3643 H 1 <0> 0.0989 29 H10 -2.9754 0.3965 4.1457 H 1 <0> 0.0617 30 H11 -3.1060 2.0519 4.7867 H 1 <0> 0.0575 31 H12 -2.8036 1.7904 3.0522 H 1 <0> 0.0573 32 H13 1.8001 1.8714 1.6905 H 1 <0> 0.3822 33 H14 1.7335 -1.4181 1.6118 H 1 <0> 0.0713 34 H15 0.0827 -1.5414 2.2661 H 1 <0> 0.0654 35 H16 0.6171 -2.6540 0.9836 H 1 <0> 0.0492 36 H17 -1.3426 -1.9678 -0.4204 H 1 <0> 0.0611 37 H18 -1.8706 -0.8574 0.8667 H 1 <0> 0.0694 38 H19 -1.6122 -0.2466 -0.7851 H 1 <0> 0.0531 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 23 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 24 1 13 6 25 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 17 1 19 9 10 2 20 9 26 1 21 10 11 1 22 10 27 1 23 11 12 2 24 11 16 1 25 12 13 1 26 12 28 1 27 13 14 2 28 13 15 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 18 33 1 34 18 34 1 35 18 35 1 36 19 36 1 37 19 37 1 38 19 38 1 @MOLECULE ZINC01529125 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4074 0.0098 C.2 1 <0> -0.2963 2 C2 1.1677 2.0747 0.0021 C.2 1 <0> 0.1575 3 N1 2.3236 1.4057 -0.0130 N.2 1 <0> -0.6093 4 C3 2.3657 0.0947 -0.0205 C.2 1 <0> 0.5882 5 O1 3.5618 -0.5333 -0.0353 O.3 1 <0> -0.6709 6 N2 1.2195 -0.6430 -0.0131 N.pl3 1 <0> -0.4292 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2800 8 N3 -0.9445 -0.9252 0.0054 N.2 1 <0> -0.5349 9 C5 -0.3787 -2.1375 -0.0070 C.2 1 <0> -0.0058 10 C6 0.9626 -1.9886 -0.0173 C.2 1 <0> -0.0829 11 H1 -0.9531 1.9459 0.0260 H 1 <0> 0.1284 12 H2 1.1740 3.1546 0.0078 H 1 <0> 0.1456 13 H3 -0.9077 -3.0791 -0.0072 H 1 <0> 0.1652 14 H4 1.6958 -2.7815 -0.0288 H 1 <0> 0.1643 @BOND 1 1 7 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 4 5 1 8 4 6 1 9 6 10 1 10 6 7 1 11 7 8 2 12 8 9 1 13 9 10 2 14 9 13 1 15 10 14 1 @MOLECULE ZINC03869793 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0452 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1150 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1214 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0589 5 H2 -2.0416 -0.1702 -0.6845 H 1 <0> 0.1105 6 C4 -1.4211 -2.0789 0.1552 C.3 1 <0> 0.0940 7 H3 -0.4014 -2.4626 0.1214 H 1 <0> 0.1097 8 C5 -2.0863 -2.4030 1.5175 C.3 1 <0> 0.0118 9 H4 -1.3345 -2.6132 2.2782 H 1 <0> 0.1197 10 C6 -2.8232 -1.1022 1.8232 C.2 1 <0> 0.4636 11 O1 -3.9111 -0.9732 2.3329 O.2 1 <0> -0.4154 12 O2 -1.9891 -0.1226 1.3963 O.3 1 <0> -0.3440 13 O3 -3.0020 -3.4928 1.3926 O.3 1 <0> -0.5332 14 O4 -2.1935 -2.6007 -0.9279 O.3 1 <0> -0.5399 15 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5346 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5633 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0535 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0667 19 H7 -3.4432 -3.7325 2.2191 H 1 <0> 0.3965 20 H8 -2.2213 -3.5667 -0.9615 H 1 <0> 0.3978 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3816 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC00901268 18 17 0 0 0 SMALL USER_CHARGES 3-oxohexanoic acid @ATOM 1 C1 4.8639 6.6824 -0.0085 C.3 1 <0> -0.1500 2 C2 4.5262 5.1901 -0.0133 C.3 1 <0> -0.1186 3 C3 3.0068 5.0110 0.0003 C.3 1 <0> -0.1642 4 C4 2.6741 3.5412 -0.0045 C.2 1 <0> 0.3395 5 O1 3.5608 2.7215 -0.0173 O.2 1 <0> -0.4091 6 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.2098 7 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4558 8 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6064 9 H1 4.4514 7.1454 0.8880 H 1 <0> 0.0523 10 H2 5.9463 6.8100 -0.0181 H 1 <0> 0.0526 11 H3 4.4344 7.1549 -0.8919 H 1 <0> 0.0519 12 H4 4.9556 4.7176 0.8701 H 1 <0> 0.0661 13 H5 4.9386 4.7271 -0.9097 H 1 <0> 0.0658 14 H6 2.6128 5.4445 -0.8101 H 1 <0> 0.0812 15 H7 2.5943 5.4740 0.8967 H 1 <0> 0.0884 16 H8 0.7691 3.4500 -0.8033 H 1 <0> 0.0875 17 H9 0.7441 3.4725 0.9036 H 1 <0> 0.0946 18 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7777 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 16 1 15 6 17 1 16 7 8 2 17 7 18 1 @MOLECULE ZINC03875985 78 79 0 0 0 SMALL USER_CHARGES 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol @ATOM 1 C1 -3.1613 1.0586 -4.6723 C.3 1 <0> -0.1041 2 C2 -4.6227 1.4254 -4.6453 C.ar 1 <0> -0.1050 3 C3 -5.2934 1.6623 -5.8277 C.ar 1 <0> -0.1118 4 C4 -6.6382 2.0002 -5.8040 C.ar 1 <0> 0.0723 5 C5 -7.3032 2.1005 -4.5923 C.ar 1 <0> -0.0816 6 C6 -6.6305 1.8647 -3.4053 C.ar 1 <0> -0.1432 7 C7 -5.2894 1.5240 -3.4286 C.ar 1 <0> 0.1337 8 O1 -4.5933 1.2780 -2.2871 O.3 1 <0> -0.2991 9 C8 -5.1518 1.7322 -1.0535 C.3 1 <0> 0.1177 10 C9 -6.6169 1.2818 -0.9906 C.3 1 <0> -0.1488 11 C10 -7.3863 1.9924 -2.1069 C.3 1 <0> -0.0782 12 C11 -5.0778 3.2589 -0.9855 C.3 1 <0> -0.1776 13 C12 -4.3757 1.1261 0.1175 C.3 1 <0> -0.1040 14 C13 -2.9403 1.6557 0.1066 C.3 1 <0> -0.1211 15 C14 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1151 16 C15 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0909 17 H1 -0.7436 2.6691 1.2728 H 1 <0> 0.0675 18 C16 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1501 19 C17 0.0111 1.0724 2.5063 C.3 1 <0> -0.1150 20 C18 1.4049 1.7011 2.5609 C.3 1 <0> -0.1220 21 C19 2.1449 1.1943 3.8004 C.3 1 <0> -0.1151 22 C20 3.5387 1.8230 3.8549 C.3 1 <0> -0.0921 23 H2 3.4494 2.9087 3.8157 H 1 <0> 0.0677 24 C21 4.3649 1.3359 2.6629 C.3 1 <0> -0.1500 25 C22 4.2317 1.4150 5.1565 C.3 1 <0> -0.1152 26 C23 5.5731 2.1420 5.2697 C.3 1 <0> -0.1227 27 C24 6.2661 1.7341 6.5713 C.3 1 <0> -0.1155 28 C25 7.6076 2.4611 6.6845 C.3 1 <0> -0.0984 29 C26 8.2431 2.1505 8.0412 C.3 1 <0> -0.1490 30 C27 8.5388 1.9904 5.5654 C.3 1 <0> -0.1496 31 C28 -8.7646 2.4672 -4.5665 C.3 1 <0> -0.1165 32 O2 -7.3029 2.2330 -6.9672 O.3 1 <0> -0.4938 33 H3 -3.0597 -0.0248 -4.7356 H 1 <0> 0.0687 34 H4 -2.6870 1.5193 -5.5390 H 1 <0> 0.0641 35 H5 -2.6800 1.4161 -3.7620 H 1 <0> 0.0714 36 H6 -4.7719 1.5848 -6.7702 H 1 <0> 0.1333 37 H7 -6.6760 0.2028 -1.1330 H 1 <0> 0.0770 38 H8 -7.0422 1.5492 -0.0233 H 1 <0> 0.0844 39 H9 -7.4992 3.0469 -1.8551 H 1 <0> 0.0803 40 H10 -8.3710 1.5376 -2.2141 H 1 <0> 0.0841 41 H11 -4.0361 3.5749 -1.0400 H 1 <0> 0.0707 42 H12 -5.6316 3.6870 -1.8210 H 1 <0> 0.0629 43 H13 -5.5131 3.6023 -0.0471 H 1 <0> 0.0717 44 H14 -4.3631 0.0404 0.0220 H 1 <0> 0.0729 45 H15 -4.8580 1.4028 1.0550 H 1 <0> 0.0812 46 H16 -2.9529 2.7414 0.2022 H 1 <0> 0.0642 47 H17 -2.4580 1.3790 -0.8309 H 1 <0> 0.0726 48 H18 -2.1517 -0.0361 1.1822 H 1 <0> 0.0613 49 H19 -2.6465 1.3263 2.2152 H 1 <0> 0.0598 50 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.0528 51 H21 1.0099 1.4631 0.0003 H 1 <0> 0.0543 52 H22 -0.5399 1.4469 -0.8751 H 1 <0> 0.0560 53 H23 -0.5471 1.3483 3.4009 H 1 <0> 0.0593 54 H24 0.1037 -0.0125 2.4560 H 1 <0> 0.0604 55 H25 1.9632 1.4252 1.6663 H 1 <0> 0.0666 56 H26 1.3124 2.7860 2.6112 H 1 <0> 0.0587 57 H27 1.5866 1.4702 4.6950 H 1 <0> 0.0594 58 H28 2.2374 0.1094 3.7500 H 1 <0> 0.0602 59 H29 4.4543 0.2503 2.7021 H 1 <0> 0.0527 60 H30 3.8712 1.6266 1.7356 H 1 <0> 0.0549 61 H31 5.3579 1.7838 2.7017 H 1 <0> 0.0546 62 H32 3.6005 1.6832 6.0037 H 1 <0> 0.0596 63 H33 4.4009 0.3382 5.1560 H 1 <0> 0.0603 64 H34 6.2044 1.8739 4.4225 H 1 <0> 0.0666 65 H35 5.4039 3.2188 5.2702 H 1 <0> 0.0590 66 H36 5.6349 2.0022 7.4185 H 1 <0> 0.0599 67 H37 6.4353 0.6573 6.5708 H 1 <0> 0.0606 68 H38 7.4472 3.5355 6.5958 H 1 <0> 0.0678 69 H39 8.4035 1.0761 8.1299 H 1 <0> 0.0537 70 H40 9.1988 2.6685 8.1218 H 1 <0> 0.0536 71 H41 7.5797 2.4859 8.8384 H 1 <0> 0.0533 72 H42 8.6992 0.9159 5.6541 H 1 <0> 0.0533 73 H43 8.0860 2.2116 4.5989 H 1 <0> 0.0562 74 H44 9.4945 2.5083 5.6461 H 1 <0> 0.0523 75 H45 -8.8663 3.5507 -4.5048 H 1 <0> 0.0701 76 H46 -9.2454 2.1085 -5.4767 H 1 <0> 0.0744 77 H47 -9.2393 2.0077 -3.6996 H 1 <0> 0.0698 78 H48 -7.2791 3.1556 -7.2559 H 1 <0> 0.3852 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 32 1 11 5 6 ar 12 5 31 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 77 31 76 1 78 31 77 1 79 32 78 1 @MOLECULE ZINC00895231 15 14 0 0 0 SMALL USER_CHARGES 2-amino-4-oxo-butanoic acid @ATOM 1 C1 -1.3278 1.8115 0.0182 C.3 1 <0> -0.1846 2 C2 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3230 3 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4404 4 C3 -2.1824 1.3448 -1.1619 C.3 1 <0> -0.0113 5 H1 -2.2905 0.2608 -1.1260 H 1 <0> 0.1488 6 C4 -3.5428 1.9882 -1.0824 C.2 1 <0> 0.4536 7 O2 -3.7955 2.9532 -1.7642 O.co2 1 <0> -0.6108 8 H2 -1.8092 1.6218 0.8739 H 1 <0> 0.1288 9 H3 -1.1455 2.8828 -0.0664 H 1 <0> 0.1068 10 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1131 11 H5 -1.4194 2.7317 -2.4783 H 1 <0> 0.4378 12 H6 -0.6445 1.2610 -2.5280 H 1 <0> 0.4181 13 O3 -4.4738 1.4892 -0.2542 O.co2 1 <0> -0.6959 14 N1 -1.5483 1.7220 -2.4375 N.4 1 <0> -0.6283 15 H7 -2.1528 1.4298 -3.2143 H 1 <0> 0.4413 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 2 11 6 13 1 12 11 14 1 13 12 14 1 14 14 15 1 @MOLECULE ZINC05004658 33 33 0 0 0 SMALL USER_CHARGES (2R,3S)-3-[(4Z,7Z)-nona-4,7-dienoyl]oxirane-2-carboxamide @ATOM 1 C1 -0.1670 0.1232 3.9291 C.3 1 <0> -0.1286 2 C2 0.9277 -0.8635 3.6142 C.2 1 <0> -0.1631 3 C3 1.4748 -0.8771 2.4239 C.2 1 <0> -0.1559 4 C4 1.0095 0.0940 1.3696 C.3 1 <0> -0.0834 5 C5 2.1892 0.8744 0.8498 C.2 1 <0> -0.1423 6 C6 2.4249 0.9252 -0.4379 C.2 1 <0> -0.1655 7 C7 1.4206 0.3626 -1.4105 C.3 1 <0> -0.0939 8 C8 1.1096 1.4075 -2.4840 C.3 1 <0> -0.1435 9 C9 0.1054 0.8449 -3.4566 C.2 1 <0> 0.3518 10 O1 -0.3995 -0.2320 -3.2479 O.2 1 <0> -0.4234 11 C10 -0.2689 1.6263 -4.6896 C.3 1 <0> -0.0266 12 H1 0.3439 2.4107 -4.7859 H 1 <0> 0.1458 13 C11 -1.7464 1.6706 -5.0845 C.3 1 <0> -0.0007 14 H2 -2.1206 2.5822 -5.5503 H 1 <0> 0.1702 15 O2 -0.7841 0.9001 -5.8073 O.3 1 <0> -0.3030 16 C12 -2.7284 0.9298 -4.2139 C.2 1 <0> 0.5410 17 O3 -3.0280 1.3727 -3.1253 O.2 1 <0> -0.5234 18 N1 -3.2737 -0.2249 -4.6450 N.am 1 <0> -0.8333 19 H3 0.2105 1.1377 3.8012 H 1 <0> 0.0659 20 H4 -1.0077 -0.0394 3.2546 H 1 <0> 0.0655 21 H5 -0.4955 -0.0151 4.9591 H 1 <0> 0.0596 22 H6 1.2612 -1.5594 4.3697 H 1 <0> 0.1089 23 H7 2.2593 -1.5842 2.1983 H 1 <0> 0.1085 24 H8 0.2824 0.7804 1.8035 H 1 <0> 0.0806 25 H9 0.5467 -0.4546 0.5493 H 1 <0> 0.0857 26 H10 2.8403 1.3919 1.5387 H 1 <0> 0.1116 27 H11 3.3389 1.3702 -0.8024 H 1 <0> 0.1133 28 H12 0.5049 0.1045 -0.8786 H 1 <0> 0.0852 29 H13 1.8315 -0.5306 -1.8811 H 1 <0> 0.0760 30 H14 0.7326 2.2269 -2.0522 H 1 <0> 0.0979 31 H15 2.0254 1.6656 -3.0158 H 1 <0> 0.1040 32 H16 -2.9786 -0.6182 -5.4811 H 1 <0> 0.4073 33 H17 -3.9612 -0.6626 -4.1191 H 1 <0> 0.4078 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 2 6 2 22 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 2 13 5 26 1 14 6 7 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 10 2 23 9 11 1 24 11 12 1 25 11 15 1 26 11 13 1 27 13 14 1 28 13 15 1 29 13 16 1 30 16 17 2 31 16 18 am 32 18 32 1 33 18 33 1 @MOLECULE ZINC00896569 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3759 0.0096 C.ar 1 <0> -0.2039 2 C2 1.1783 2.0936 0.0021 C.ar 1 <0> 0.3518 3 C3 2.3810 1.3999 -0.0038 C.ar 1 <0> -0.7407 4 C4 2.3964 0.0208 -0.0214 C.ar 1 <0> 0.1321 5 C5 1.2071 -0.6851 -0.0176 C.ar 1 <0> -0.7354 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1328 7 Cl1 -1.4912 -0.8892 0.0171 Cl 1 <0> -0.0188 8 S1 1.2257 -2.4469 -0.0375 S.o2 1 <0> 2.7031 9 O1 0.3240 -2.8510 -1.0587 O.2 1 <0> -0.9443 10 O2 2.5915 -2.8387 -0.0283 O.2 1 <0> -0.9548 11 N1 0.5765 -2.9596 1.3971 N.pl3 1 <0> -1.2437 12 S2 3.9039 2.2965 0.0305 S.o2 1 <0> 2.6932 13 O3 4.3999 2.2217 1.3600 O.2 1 <0> -0.9405 14 O4 4.6592 1.8751 -1.0969 O.2 1 <0> -0.9403 15 N2 3.4681 3.8842 -0.2385 N.pl3 1 <0> -1.1218 16 C7 2.2292 4.3347 0.4274 C.3 1 <0> 0.3376 17 N3 1.1255 3.4848 -0.0123 N.pl3 1 <0> -0.7460 18 H1 -0.9601 1.9014 0.0260 H 1 <0> 0.1549 19 H2 3.3378 -0.5082 -0.0387 H 1 <0> 0.1652 20 H3 0.1003 -3.8036 1.4398 H 1 <0> 0.4246 21 H4 0.6725 -2.4160 2.1947 H 1 <0> 0.4182 22 H5 3.9962 4.4753 -0.7977 H 1 <0> 0.4321 23 H6 2.3449 4.2538 1.5082 H 1 <0> 0.0995 24 H7 2.0240 5.3702 0.1559 H 1 <0> 0.1254 25 H8 0.3146 3.9114 -0.3308 H 1 <0> 0.4197 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 17 1 5 2 3 ar 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 20 1 17 11 21 1 18 12 13 2 19 12 14 2 20 12 15 1 21 15 16 1 22 15 22 1 23 16 17 1 24 16 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC13540375 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1544 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1128 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1011 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.0901 5 C4 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1430 6 C5 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.1148 7 N1 -1.9789 -2.6087 1.1233 N.2 1 <0> -0.3382 8 O1 -2.6231 -1.8307 2.1157 O.3 1 <0> -0.4179 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0568 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0589 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0683 13 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0619 14 H7 -2.1495 0.9555 -1.3693 H 1 <0> 0.0654 15 H8 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0610 16 H9 -3.1578 -0.5085 -1.2779 H 1 <0> 0.0548 17 H10 -0.9222 -2.6295 -0.6284 H 1 <0> 0.1790 18 H11 -3.0206 -2.3513 2.8270 H 1 <0> 0.4023 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 17 1 16 7 8 1 17 8 18 1 @MOLECULE ZINC38141455 48 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1212 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1207 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1207 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1206 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1207 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1205 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1209 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1204 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1197 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1178 14 C14 4.4234 -12.1436 -7.6013 C.3 1 <0> -0.1221 15 C15 5.1395 -12.6370 -8.8601 C.3 1 <0> 0.0735 16 O1 5.1589 -14.0659 -8.8679 O.3 1 <0> -0.5769 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 20 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 21 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 22 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 23 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0605 24 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0605 25 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0605 26 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 27 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0604 28 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0604 29 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0604 30 H14 1.6648 -4.1829 -4.6743 H 1 <0> 0.0603 31 H15 3.2146 -4.1667 -3.7990 H 1 <0> 0.0603 32 H16 2.7399 -6.4349 -2.9166 H 1 <0> 0.0605 33 H17 1.1901 -6.4511 -3.7919 H 1 <0> 0.0605 34 H18 2.4017 -6.2062 -5.9415 H 1 <0> 0.0604 35 H19 3.9515 -6.1900 -5.0662 H 1 <0> 0.0604 36 H20 3.4768 -8.4582 -4.1838 H 1 <0> 0.0609 37 H21 1.9270 -8.4744 -5.0591 H 1 <0> 0.0609 38 H22 3.1386 -8.2294 -7.2087 H 1 <0> 0.0610 39 H23 4.6884 -8.2132 -6.3334 H 1 <0> 0.0610 40 H24 4.2137 -10.4814 -5.4510 H 1 <0> 0.0626 41 H25 2.6639 -10.4976 -6.3263 H 1 <0> 0.0626 42 H26 3.8755 -10.2527 -8.4759 H 1 <0> 0.0633 43 H27 5.4252 -10.2365 -7.6006 H 1 <0> 0.0633 44 H28 4.9506 -12.5047 -6.7182 H 1 <0> 0.0690 45 H29 3.4008 -12.5209 -7.5935 H 1 <0> 0.0690 46 H30 4.6123 -12.2759 -9.7431 H 1 <0> 0.0448 47 H31 6.1621 -12.2597 -8.8678 H 1 <0> 0.0448 48 H32 5.5986 -14.4490 -9.6393 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 7 31 1 23 8 9 1 24 8 32 1 25 8 33 1 26 9 10 1 27 9 34 1 28 9 35 1 29 10 11 1 30 10 36 1 31 10 37 1 32 11 12 1 33 11 38 1 34 11 39 1 35 12 13 1 36 12 40 1 37 12 41 1 38 13 14 1 39 13 42 1 40 13 43 1 41 14 15 1 42 14 44 1 43 14 45 1 44 15 16 1 45 15 46 1 46 15 47 1 47 16 48 1 @MOLECULE ZINC13540376 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1544 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1128 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1011 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0901 5 C4 -2.1103 -0.1453 1.3289 C.3 1 <0> -0.1430 6 C5 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.1148 7 N1 -2.0002 -2.5967 -1.1092 N.2 1 <0> -0.3382 8 O1 -2.6631 -1.8081 -2.0806 O.3 1 <0> -0.4179 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0568 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0541 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0589 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0619 13 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0683 14 H7 -3.1329 -0.5225 1.3366 H 1 <0> 0.0549 15 H8 -1.5574 -0.5770 2.1631 H 1 <0> 0.0610 16 H9 -2.1228 0.9405 1.4244 H 1 <0> 0.0654 17 H10 -0.9103 -2.6362 0.6218 H 1 <0> 0.1790 18 H11 -3.0743 -2.3211 -2.7898 H 1 <0> 0.4023 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 17 1 16 7 8 1 17 8 18 1 @MOLECULE ZINC03995625 43 42 0 0 0 SMALL USER_CHARGES (3-carboxy-2-hexanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 -8.9610 -0.2605 -1.7895 C.3 1 <0> -0.1540 2 C2 -7.7259 0.5918 -1.4913 C.3 1 <0> -0.1256 3 C3 -6.6794 -0.2611 -0.7714 C.3 1 <0> -0.1199 4 C4 -5.4443 0.5912 -0.4732 C.3 1 <0> -0.1100 5 C5 -4.3978 -0.2617 0.2468 C.3 1 <0> -0.1130 6 C6 -3.1812 0.5778 0.5405 C.2 1 <0> 0.4630 7 O1 -3.1540 1.7391 0.2081 O.2 1 <0> -0.4722 8 O2 -2.1279 0.0354 1.1714 O.3 1 <0> -0.3487 9 C7 -0.9401 0.8606 1.3003 C.3 1 <0> 0.0795 10 H1 -1.1014 1.8114 0.7923 H 1 <0> 0.1121 11 C8 -0.6548 1.1158 2.7817 C.3 1 <0> -0.1705 12 C9 -1.7738 1.9321 3.3754 C.2 1 <0> 0.4561 13 O3 -2.7040 2.2746 2.6847 O.co2 1 <0> -0.6210 14 C10 0.2524 0.1403 0.6679 C.3 1 <0> -0.0199 15 N1 0.3482 0.5053 -0.7518 N.4 1 <0> -0.2701 16 C11 0.7388 1.9165 -0.8693 C.3 1 <0> -0.0543 17 C12 1.3567 -0.3382 -1.4072 C.3 1 <0> -0.0422 18 C13 -0.9551 0.3024 -1.3985 C.3 1 <0> -0.0672 19 H2 -9.7065 0.3471 -2.3025 H 1 <0> 0.0543 20 H3 -8.6782 -1.1007 -2.4237 H 1 <0> 0.0524 21 H4 -9.3782 -0.6351 -0.8548 H 1 <0> 0.0549 22 H5 -8.0087 1.4320 -0.8571 H 1 <0> 0.0646 23 H6 -7.3087 0.9664 -2.4260 H 1 <0> 0.0606 24 H7 -6.3966 -1.1013 -1.4056 H 1 <0> 0.0617 25 H8 -7.0966 -0.6357 0.1633 H 1 <0> 0.0663 26 H9 -5.7271 1.4314 0.1610 H 1 <0> 0.0789 27 H10 -5.0270 0.9658 -1.4079 H 1 <0> 0.0678 28 H11 -4.1150 -1.1019 -0.3874 H 1 <0> 0.0980 29 H12 -4.8150 -0.6363 1.1815 H 1 <0> 0.1081 30 H13 -0.5815 0.1635 3.3069 H 1 <0> 0.0864 31 H14 0.2846 1.6595 2.8823 H 1 <0> 0.0887 32 H15 0.1152 -0.9373 0.7576 H 1 <0> 0.1397 33 H16 1.1681 0.4340 1.1812 H 1 <0> 0.1448 34 H17 1.7777 2.0328 -0.5608 H 1 <0> 0.1239 35 H18 0.6290 2.2389 -1.9047 H 1 <0> 0.1220 36 H19 0.0995 2.5249 -0.2296 H 1 <0> 0.1266 37 H20 1.0668 -1.3853 -1.3200 H 1 <0> 0.1196 38 H21 1.4277 -0.0673 -2.4607 H 1 <0> 0.1196 39 H22 2.3237 -0.1876 -0.9273 H 1 <0> 0.1209 40 H23 -1.6629 1.0452 -1.0305 H 1 <0> 0.1292 41 H24 -0.8455 0.4084 -2.4778 H 1 <0> 0.1221 42 H25 -1.3239 -0.6968 -1.1671 H 1 <0> 0.1214 43 O4 -1.7370 2.2787 4.6717 O.co2 1 <0> -0.7545 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 2 18 6 8 1 19 8 9 1 20 9 10 1 21 9 11 1 22 9 14 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 13 2 27 12 43 1 28 14 15 1 29 14 32 1 30 14 33 1 31 15 16 1 32 15 17 1 33 15 18 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 @MOLECULE ZINC03869628 20 20 0 0 0 SMALL USER_CHARGES 4-(3-pyridyl)but-3-enoic acid @ATOM 1 C1 -4.8274 0.8830 0.0298 C.ar 1 <0> -0.1701 2 C2 -3.6671 1.6377 0.0283 C.ar 1 <0> -0.0835 3 C3 -2.4395 0.9666 0.0189 C.ar 1 <0> -0.0727 4 C4 -2.4341 -0.4288 0.0055 C.ar 1 <0> 0.0936 5 N1 -3.5654 -1.1028 0.0126 N.ar 1 <0> -0.4814 6 C5 -4.7373 -0.4970 0.0219 C.ar 1 <0> 0.0740 7 C6 -1.1695 1.7230 0.0170 C.2 1 <0> -0.1801 8 C7 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0539 9 C8 1.2821 1.8470 -0.0003 C.3 1 <0> -0.1450 10 C9 2.1418 1.3977 1.1530 C.2 1 <0> 0.4644 11 O1 1.7440 0.5393 1.9046 O.co2 1 <0> -0.6359 12 H1 -5.7930 1.3667 0.0366 H 1 <0> 0.1306 13 H2 -3.7084 2.7169 0.0347 H 1 <0> 0.1325 14 H3 -1.4942 -0.9605 -0.0064 H 1 <0> 0.1592 15 H4 -5.6410 -1.0883 0.0230 H 1 <0> 0.1500 16 H5 -1.1841 2.8028 0.0229 H 1 <0> 0.1169 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1133 18 H7 1.8076 1.6648 -0.9377 H 1 <0> 0.0842 19 H8 1.0713 2.9120 0.0970 H 1 <0> 0.0742 20 O2 3.3495 1.9511 1.3454 O.co2 1 <0> -0.7705 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 6 15 1 12 7 8 2 13 7 16 1 14 8 9 1 15 8 17 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 11 2 20 10 20 1 @MOLECULE ZINC04492895 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2007 1.4874 0.0183 C.3 1 <0> -0.1211 2 C2 -0.0876 -0.0153 0.0085 C.2 1 <0> -0.1176 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1670 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> 0.1522 5 N1 -0.8365 -0.5442 3.3544 N.pl3 1 <0> -0.6870 6 C5 -1.0101 -0.0323 4.6284 C.ar 1 <0> 0.5068 7 C6 -1.9220 -0.6204 5.5216 C.ar 1 <0> -0.1107 8 C7 -2.0542 -0.0563 6.8015 C.ar 1 <0> 0.3007 9 N2 -2.9943 -0.8137 7.4534 N.pl3 1 <0> -0.5798 10 H1 -3.3108 -0.6799 8.3604 H 1 <0> 0.4315 11 C8 -3.4025 -1.7884 6.5922 C.2 1 <0> 0.2511 12 N3 -2.7722 -1.6732 5.4595 N.2 1 <0> -0.4630 13 N4 -1.3183 1.0040 7.1194 N.ar 1 <0> -0.5643 14 C9 -0.4763 1.5212 6.2500 C.ar 1 <0> 0.3665 15 N5 -0.3144 1.0234 5.0374 N.ar 1 <0> -0.5905 16 C10 -0.2141 -0.7721 -1.2885 C.3 1 <0> 0.1105 17 O1 -0.0721 -2.1719 -1.0390 O.3 1 <0> -0.5716 18 H2 0.6854 1.9154 0.4871 H 1 <0> 0.0747 19 H3 -0.2821 1.8523 -1.0056 H 1 <0> 0.0647 20 H4 -1.0871 1.7815 0.5803 H 1 <0> 0.0727 21 H5 0.2905 -1.7301 1.1102 H 1 <0> 0.1288 22 H6 1.1206 0.0392 2.8769 H 1 <0> 0.0780 23 H7 -0.1585 1.1176 2.2692 H 1 <0> 0.0793 24 H8 -1.3503 -1.3154 3.0675 H 1 <0> 0.4193 25 H9 -4.1401 -2.5446 6.8168 H 1 <0> 0.2266 26 H10 0.1063 2.3830 6.5402 H 1 <0> 0.2049 27 H11 -1.1926 -0.5788 -1.7280 H 1 <0> 0.0614 28 H12 0.5647 -0.4449 -1.9775 H 1 <0> 0.0586 29 H13 -0.1426 -2.7218 -1.8314 H 1 <0> 0.3845 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 6 15 ar 15 6 7 ar 16 7 12 1 17 7 8 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 11 1 22 11 12 2 23 11 25 1 24 13 14 ar 25 14 15 ar 26 14 26 1 27 16 17 1 28 16 27 1 29 16 28 1 30 17 29 1 @MOLECULE ZINC30730321 22 22 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0774 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1125 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1573 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0201 5 H2 -1.8371 -0.2498 1.1074 H 1 <0> 0.1812 6 C4 -1.4331 -2.0456 -0.0024 C.2 1 <0> 0.4252 7 C5 -2.3431 -2.2895 -1.1973 C.3 1 <0> -0.0133 8 C6 -3.0789 -0.9708 -1.3551 C.2 1 <0> 0.5104 9 O1 -4.1949 -0.8135 -1.7905 O.2 1 <0> -0.3330 10 O2 -2.2449 -0.0074 -0.9117 O.3 1 <0> -0.2924 11 O3 -1.5731 -2.5793 -2.3657 O.3 1 <0> -0.2687 12 O4 -0.8534 -2.8613 0.6736 O.2 1 <0> -0.2716 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5282 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.6835 15 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.0554 16 O7 0.9548 4.2935 -1.1940 O.2 1 <0> -0.6375 17 O8 1.1965 4.2306 1.3521 O.3 1 <0> -0.6439 18 O9 3.2264 3.7760 -0.1372 O.3 1 <0> -0.6056 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0923 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0918 21 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3913 22 H6 -3.0439 -3.0976 -0.9878 H 1 <0> 0.1627 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 12 2 13 7 8 1 14 7 11 1 15 7 22 1 16 8 9 2 17 8 10 1 18 13 21 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 @MOLECULE ZINC04095825 56 57 0 0 0 SMALL USER_CHARGES 7-[3-(3-hydroxyoct-1-enyl)-4,7-dioxabicyclo[3.1.1]hept-2-yl]hept-5-enoic acid @ATOM 1 C1 -7.1620 -4.9814 -4.8942 C.3 1 <0> -0.1534 2 C2 -5.6922 -4.6180 -4.6736 C.3 1 <0> -0.1262 3 C3 -5.5586 -3.1010 -4.5258 C.3 1 <0> -0.1201 4 C4 -4.0888 -2.7376 -4.3053 C.3 1 <0> -0.1179 5 C5 -3.9552 -1.2207 -4.1575 C.3 1 <0> -0.1434 6 C6 -2.4854 -0.8572 -3.9370 C.3 1 <0> 0.1349 7 H1 -1.8836 -1.2697 -4.7468 H 1 <0> 0.1056 8 C7 -2.3367 0.6422 -3.9141 C.2 1 <0> -0.1855 9 C8 -1.7695 1.2286 -2.8891 C.2 1 <0> -0.1523 10 C9 -1.6208 2.7281 -2.8662 C.3 1 <0> 0.1293 11 H2 -0.5642 2.9940 -2.8956 H 1 <0> 0.0864 12 C10 -2.2589 3.2904 -1.5860 C.3 1 <0> -0.1142 13 H3 -3.2143 2.7993 -1.4010 H 1 <0> 0.0921 14 C11 -2.4794 4.8018 -1.8086 C.3 1 <0> 0.0569 15 H4 -2.5276 5.4025 -0.9003 H 1 <0> 0.1267 16 C12 -3.5943 5.0340 -2.8513 C.3 1 <0> -0.2043 17 C13 -2.4861 4.7188 -3.8779 C.3 1 <0> 0.2207 18 H5 -2.5336 5.2655 -4.8197 H 1 <0> 0.1536 19 O1 -1.6033 5.2611 -2.8681 O.3 1 <0> -0.3814 20 O2 -2.3035 3.2977 -4.0125 O.3 1 <0> -0.3770 21 C14 -1.3217 3.0703 -0.3969 C.3 1 <0> -0.0915 22 C15 -1.1898 1.5934 -0.1279 C.2 1 <0> -0.1812 23 C16 -0.0029 1.0427 -0.0636 C.2 1 <0> -0.1296 24 C17 1.2313 1.9071 -0.0923 C.3 1 <0> -0.1061 25 C18 2.1272 1.5567 1.0975 C.3 1 <0> -0.0909 26 C19 3.3802 2.4342 1.0683 C.3 1 <0> -0.1583 27 C20 4.2625 2.0890 2.2402 C.2 1 <0> 0.4576 28 O3 3.9240 1.2294 3.0188 O.co2 1 <0> -0.6422 29 O4 -2.0426 -1.3989 -2.6909 O.3 1 <0> -0.5552 30 H6 -7.5246 -4.4948 -5.7996 H 1 <0> 0.0524 31 H7 -7.2572 -6.0621 -4.9994 H 1 <0> 0.0525 32 H8 -7.7512 -4.6462 -4.0406 H 1 <0> 0.0528 33 H9 -5.1030 -4.9532 -5.5272 H 1 <0> 0.0603 34 H10 -5.3295 -5.1046 -3.7682 H 1 <0> 0.0614 35 H11 -6.1478 -2.7658 -3.6723 H 1 <0> 0.0596 36 H12 -5.9212 -2.6144 -5.4313 H 1 <0> 0.0591 37 H13 -3.4996 -3.0729 -5.1588 H 1 <0> 0.0609 38 H14 -3.7261 -3.2242 -3.3998 H 1 <0> 0.0690 39 H15 -4.5444 -0.8854 -3.3040 H 1 <0> 0.0646 40 H16 -4.3178 -0.7341 -5.0630 H 1 <0> 0.0711 41 H17 -2.6976 1.2334 -4.7427 H 1 <0> 0.1232 42 H18 -1.4086 0.6375 -2.0604 H 1 <0> 0.1460 43 H19 -4.3939 4.2939 -2.8192 H 1 <0> 0.0767 44 H20 -3.9605 6.0599 -2.8894 H 1 <0> 0.1036 45 H21 -1.7303 3.5650 0.4842 H 1 <0> 0.0751 46 H22 -0.3407 3.4870 -0.6254 H 1 <0> 0.0862 47 H23 -2.0738 0.9889 0.0119 H 1 <0> 0.1064 48 H24 0.0913 -0.0309 0.0055 H 1 <0> 0.1110 49 H25 1.7754 1.7328 -1.0206 H 1 <0> 0.0666 50 H26 0.9416 2.9562 -0.0325 H 1 <0> 0.0708 51 H27 1.5830 1.7310 2.0257 H 1 <0> 0.0600 52 H28 2.4168 0.5076 1.0376 H 1 <0> 0.0605 53 H29 3.9243 2.2599 0.1400 H 1 <0> 0.0622 54 H30 3.0905 3.4833 1.1281 H 1 <0> 0.0615 55 H31 -2.5348 -1.0750 -1.9242 H 1 <0> 0.3725 56 O5 5.4246 2.7366 2.4190 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 20 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 21 1 30 14 15 1 31 14 19 1 32 14 16 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 1 37 17 19 1 38 17 20 1 39 21 22 1 40 21 45 1 41 21 46 1 42 22 23 2 43 22 47 1 44 23 24 1 45 23 48 1 46 24 25 1 47 24 49 1 48 24 50 1 49 25 26 1 50 25 51 1 51 25 52 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 2 56 27 56 1 57 29 55 1 @MOLECULE ZINC00901466 15 15 0 0 0 SMALL USER_CHARGES N-phenylhydroxylamine @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1811 2 C2 -1.2203 1.7493 0.0174 C.ar 1 <0> -0.0738 3 C3 -1.2426 3.1301 0.0307 C.ar 1 <0> -0.1862 4 C4 -0.0501 3.8425 0.0232 C.ar 1 <0> 0.2388 5 C5 1.1613 3.1628 0.0080 C.ar 1 <0> -0.2005 6 C6 1.1764 1.7819 0.0004 C.ar 1 <0> -0.0697 7 N1 -0.0690 5.2391 0.0304 N.pl3 1 <0> -0.6228 8 O1 -1.3048 5.9304 0.0459 O.3 1 <0> -0.3630 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1195 10 H2 -2.1471 1.1948 0.0184 H 1 <0> 0.1213 11 H3 -2.1861 3.6555 0.0425 H 1 <0> 0.1228 12 H4 2.0902 3.7137 0.0024 H 1 <0> 0.1211 13 H5 2.1179 1.2529 -0.0118 H 1 <0> 0.1240 14 H6 0.8760 5.8020 0.0240 H 1 <0> 0.4294 15 H7 -1.3197 7.0303 0.0516 H 1 <0> 0.4203 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 12 1 12 6 13 1 13 7 8 1 14 7 14 1 15 8 15 1 @MOLECULE ZINC01482164 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0084 1.5301 0.0359 C.3 1 <0> -0.1486 2 C2 0.0118 0.0003 0.0219 C.3 1 <0> -0.0899 3 H1 0.5277 -0.3480 -0.8729 H 1 <0> 0.0697 4 C3 -1.4239 -0.5287 0.0213 C.3 1 <0> -0.1182 5 C4 -1.4037 -2.0585 0.0072 C.3 1 <0> -0.1179 6 C5 -0.6720 -2.5704 1.2497 C.3 1 <0> -0.0728 7 H2 -1.1879 -2.2220 2.1444 H 1 <0> 0.0748 8 C6 0.7636 -2.0413 1.2502 C.3 1 <0> 0.1076 9 H3 1.2795 -2.3897 0.3555 H 1 <0> 0.0559 10 C7 0.7434 -0.5115 1.2643 C.3 1 <0> -0.1474 11 O1 1.4470 -2.5194 2.4106 O.3 1 <0> -0.5658 12 C8 -0.6518 -4.1002 1.2356 C.3 1 <0> -0.0904 13 C9 -2.0805 -4.6303 1.3721 C.3 1 <0> -0.1493 14 C10 -0.0498 -4.5901 -0.0829 C.3 1 <0> -0.1511 15 H4 1.0144 1.9070 0.0363 H 1 <0> 0.0542 16 H5 -0.5296 1.8947 -0.8492 H 1 <0> 0.0561 17 H6 -0.5243 1.8784 0.9307 H 1 <0> 0.0549 18 H7 -1.9398 -0.1804 0.9161 H 1 <0> 0.0630 19 H8 -1.9451 -0.1641 -0.8638 H 1 <0> 0.0644 20 H9 -2.4264 -2.4354 0.0068 H 1 <0> 0.0710 21 H10 -0.8877 -2.4069 -0.8875 H 1 <0> 0.0680 22 H11 1.7662 -0.1347 1.2647 H 1 <0> 0.0632 23 H12 0.2275 -0.1632 2.1590 H 1 <0> 0.0700 24 H13 2.3649 -2.2225 2.4767 H 1 <0> 0.3761 25 H14 -0.0485 -4.4632 2.0676 H 1 <0> 0.0781 26 H15 -2.6594 -4.3450 0.4937 H 1 <0> 0.0550 27 H16 -2.0584 -5.7169 1.4554 H 1 <0> 0.0535 28 H17 -2.5415 -4.2068 2.2644 H 1 <0> 0.0534 29 H18 0.9680 -4.2124 -0.1802 H 1 <0> 0.0531 30 H19 -0.0354 -5.6800 -0.0929 H 1 <0> 0.0528 31 H20 -0.6532 -4.2271 -0.9149 H 1 <0> 0.0568 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE ZINC12402866 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-[(1S,3R,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-purin-6-one @ATOM 1 C1 1.7207 -2.7761 0.8999 C.2 1 <0> 0.2304 2 N1 2.9164 -3.2157 0.6298 N.2 1 <0> -0.4259 3 C2 3.7702 -2.1679 0.5635 C.2 1 <0> -0.1179 4 C3 3.0329 -1.0154 0.8067 C.2 1 <0> 0.2731 5 N2 1.7505 -1.4178 1.0204 N.pl3 1 <0> -0.4473 6 C4 0.6088 -0.5497 1.3191 C.3 1 <0> 0.2693 7 H1 0.9252 0.2786 1.9531 H 1 <0> 0.1264 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0787 9 H2 0.5544 -0.3751 -0.8613 H 1 <0> 0.0892 10 C6 -1.4259 -0.5647 0.0126 C.3 1 <0> 0.0937 11 H3 -1.4806 -1.5168 -0.5153 H 1 <0> 0.1038 12 C7 -1.6592 -0.7465 1.5370 C.3 1 <0> -0.0182 13 H4 -1.7901 0.2295 2.0044 H 1 <0> 0.1012 14 O1 -0.4291 -1.3110 1.9838 O.3 1 <0> -0.3400 15 C8 -2.9060 -1.5821 1.7497 C.3 1 <0> 0.1132 16 O2 -4.0252 -0.7850 1.2932 O.3 1 <0> -0.7159 17 P1 -3.9810 -0.0738 -0.1655 P.3 1 <0> 2.1402 18 O3 -4.4373 -1.0234 -1.2050 O.2 1 <0> -1.0521 19 O4 -2.4290 0.3507 -0.4377 O.3 1 <0> -0.6834 20 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5149 21 N3 3.6734 0.1969 0.7879 N.2 1 <0> -0.5601 22 H5 6.7143 -0.6856 0.0986 H 1 <0> 0.4323 23 C9 5.0045 0.2703 0.5261 C.2 1 <0> 0.5901 24 N4 5.7381 -0.7952 0.2859 N.am 1 <0> -0.6182 25 C10 5.2031 -2.0262 0.2871 C.2 1 <0> 0.5898 26 O6 5.8949 -3.0069 0.0631 O.2 1 <0> -0.4989 27 N5 5.6058 1.5004 0.5116 N.pl3 1 <0> -0.7463 28 H6 0.8408 -3.3922 1.0114 H 1 <0> 0.2269 29 H7 -2.8418 -2.5019 1.1684 H 1 <0> 0.0745 30 H8 -3.0211 -1.8174 2.8077 H 1 <0> 0.1056 31 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3780 32 H10 6.3264 1.5273 1.2044 H 1 <0> 0.3729 33 H11 5.0825 2.2981 0.6866 H 1 <0> 0.3966 34 O7 -4.9180 1.2355 -0.1678 O.3 1 <0> -1.0467 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 19 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 34 1 29 20 31 1 30 21 23 2 31 22 24 1 32 23 24 1 33 23 27 1 34 24 25 am 35 25 26 2 36 27 33 1 37 27 32 1 @MOLECULE ZINC00051120 24 24 0 0 0 SMALL USER_CHARGES 2-[(4-methylbenzoyl)amino]acetic acid @ATOM 1 C1 -6.1314 -1.3210 0.0220 C.3 1 <0> -0.1176 2 C2 -4.8367 -0.5498 0.0206 C.ar 1 <0> -0.0716 3 C3 -4.8590 0.8336 0.0291 C.ar 1 <0> -0.1320 4 C4 -3.6773 1.5455 0.0279 C.ar 1 <0> -0.0610 5 C5 -2.4575 0.8672 0.0184 C.ar 1 <0> -0.1277 6 C6 -2.4421 -0.5284 0.0049 C.ar 1 <0> -0.0813 7 C7 -3.6309 -1.2283 0.0112 C.ar 1 <0> -0.1291 8 C8 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5452 9 O1 -1.2038 2.8392 0.0232 O.2 1 <0> -0.5601 10 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7089 11 C9 1.2475 1.7155 -0.0006 C.3 1 <0> 0.0776 12 C10 2.4061 0.7519 -0.0169 C.2 1 <0> 0.4611 13 O2 2.2015 -0.4389 -0.0213 O.co2 1 <0> -0.6363 14 O3 3.6654 1.2165 -0.0264 O.co2 1 <0> -0.7566 15 H1 -6.9771 -0.6176 0.0299 H 1 <0> 0.0651 16 H2 -6.1770 -1.9593 0.9167 H 1 <0> 0.0708 17 H3 -6.1851 -1.9489 -0.8796 H 1 <0> 0.0708 18 H4 -5.8035 1.3572 0.0365 H 1 <0> 0.1254 19 H5 -3.6961 2.6254 0.0346 H 1 <0> 0.1343 20 H6 -1.5016 -1.0592 -0.0069 H 1 <0> 0.1320 21 H7 -3.6204 -2.3083 0.0045 H 1 <0> 0.1268 22 H8 0.0039 -0.1341 0.0060 H 1 <0> 0.4268 23 H9 1.2886 2.3535 -0.8958 H 1 <0> 0.0732 24 H10 1.3058 2.3438 0.9004 H 1 <0> 0.0731 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 ar 10 4 19 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 20 1 15 7 21 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 22 1 20 11 12 1 21 11 23 1 22 11 24 1 23 12 13 2 24 12 14 1 @MOLECULE ZINC01482113 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1000 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1962 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4893 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6870 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7019 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0520 7 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1269 8 C5 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4945 9 O3 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6861 10 O4 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6413 11 N1 2.0906 1.6690 1.2464 N.4 1 <0> -0.6105 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1064 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0773 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0672 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0471 16 H6 2.1039 0.6630 1.3237 H 1 <0> 0.4141 17 H7 3.0372 2.0182 1.2392 H 1 <0> 0.4227 18 H8 1.5937 2.0603 2.0325 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 11 16 1 16 11 17 1 17 11 18 1 @MOLECULE ZINC08586497 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0899 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1134 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0765 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0904 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0873 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0825 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0805 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0622 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0762 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2119 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0644 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3706 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3228 14 C7 2.6640 -1.8463 2.6456 C.3 1 <0> 0.0750 15 H6 2.8362 -0.9370 2.0697 H 1 <0> 0.1106 16 C8 3.6303 -2.9737 2.2013 C.3 1 <0> 0.0551 17 H7 4.6100 -2.5645 1.9545 H 1 <0> 0.0966 18 O3 3.7131 -3.8243 3.3650 O.3 1 <0> -0.3473 19 C9 3.7641 -2.9610 4.5131 C.3 1 <0> 0.2417 20 C10 3.0599 -1.6443 4.1285 C.3 1 <0> 0.1045 21 H8 3.7440 -0.8018 4.2294 H 1 <0> 0.1028 22 O4 1.8965 -1.4448 4.9341 O.3 1 <0> -0.5272 23 C11 3.0368 -3.6157 5.6892 C.3 1 <0> 0.0650 24 O5 3.6865 -4.8427 6.0277 O.3 1 <0> -0.5656 25 O6 5.1244 -2.6996 4.8644 O.3 1 <0> -0.5609 26 C12 3.0526 -3.7400 1.0097 C.3 1 <0> 0.0833 27 O7 4.0105 -4.6943 0.5473 O.3 1 <0> -0.5615 28 O8 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5368 29 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5466 30 O10 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5569 31 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5686 32 H9 -0.5459 1.8868 -0.8726 H 1 <0> 0.0768 33 H10 -0.5289 1.8773 0.9072 H 1 <0> 0.0580 34 H11 2.0862 -1.3129 5.8731 H 1 <0> 0.3817 35 H12 3.0571 -2.9448 6.5480 H 1 <0> 0.0636 36 H13 2.0026 -3.8173 5.4100 H 1 <0> 0.0741 37 H14 3.2779 -5.3132 6.7671 H 1 <0> 0.3863 38 H15 5.6269 -3.4895 5.1065 H 1 <0> 0.3957 39 H16 2.1435 -4.2572 1.3165 H 1 <0> 0.0618 40 H17 2.8195 -3.0409 0.2066 H 1 <0> 0.0585 41 H18 3.7110 -5.2176 -0.2086 H 1 <0> 0.3836 42 H19 -1.1142 -2.3060 3.2147 H 1 <0> 0.3901 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3865 44 H21 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3935 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3848 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 20 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 19 20 1 29 19 23 1 30 19 25 1 31 20 21 1 32 20 22 1 33 22 34 1 34 23 24 1 35 23 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC01482107 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1552 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0903 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1489 4 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1704 5 C5 2.1652 -0.0794 -1.2080 C.2 1 <0> 0.3515 6 O1 2.5808 0.5484 -0.2638 O.2 1 <0> -0.4549 7 C6 3.0936 -0.4448 -2.3374 C.3 1 <0> -0.2073 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0678 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0500 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0546 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0747 12 H5 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0554 13 H6 -1.4185 -1.6235 0.0069 H 1 <0> 0.0548 14 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0576 15 H8 0.6556 -1.5845 -1.3079 H 1 <0> 0.0981 16 H9 0.2444 -0.0644 -2.1377 H 1 <0> 0.0985 17 H10 3.0800 0.3447 -3.0888 H 1 <0> 0.0951 18 H11 4.1064 -0.5620 -1.9518 H 1 <0> 0.0843 19 H12 2.7659 -1.3814 -2.7886 H 1 <0> 0.0845 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 2 15 5 7 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE ZINC03876008 21 21 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-methylenecyclopropyl)-propanoic acid @ATOM 1 C1 -2.3862 5.9144 1.5831 C.2 1 <0> -0.1026 2 C2 -2.7891 4.6962 1.8471 C.2 1 <0> -0.2181 3 C3 -3.4608 3.7250 2.7834 C.3 1 <0> -0.1241 4 C4 -2.9158 3.2524 1.4341 C.3 1 <0> -0.1333 5 H1 -3.6377 3.0129 0.6534 H 1 <0> 0.1012 6 C5 -1.6456 2.3996 1.4435 C.3 1 <0> -0.0980 7 C6 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0130 8 H2 -1.2654 2.8077 -0.6373 H 1 <0> 0.1381 9 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4562 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6158 11 H3 -1.8870 6.1277 0.6495 H 1 <0> 0.1139 12 H4 -2.5534 6.7055 2.2991 H 1 <0> 0.1157 13 H5 -4.5429 3.7967 2.8929 H 1 <0> 0.1071 14 H6 -2.9150 3.4289 3.6793 H 1 <0> 0.1081 15 H7 -1.7973 1.5287 2.0812 H 1 <0> 0.0908 16 H8 -0.8140 2.9905 1.8275 H 1 <0> 0.1133 17 H9 -2.2422 0.7792 -1.4158 H 1 <0> 0.4337 18 H10 -2.4739 0.2325 0.1376 H 1 <0> 0.4349 19 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7008 20 N1 -2.4144 1.0609 -0.4522 N.4 1 <0> -0.6261 21 H11 -3.3051 1.5697 -0.4059 H 1 <0> 0.4189 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 4 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 6 1 11 6 7 1 12 6 15 1 13 6 16 1 14 7 8 1 15 7 9 1 16 7 20 1 17 9 10 2 18 9 19 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC03876009 21 21 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-methylenecyclopropyl)-propanoic acid @ATOM 1 C1 3.2034 -0.0906 -1.9882 C.2 1 <0> -0.1172 2 C2 2.3940 0.7228 -2.6201 C.2 1 <0> -0.2236 3 C3 1.9660 1.3937 -3.8999 C.3 1 <0> -0.1200 4 C4 1.2177 1.6644 -2.5931 C.3 1 <0> -0.1345 5 H1 1.3607 2.6363 -2.1209 H 1 <0> 0.1173 6 C5 -0.1755 1.0519 -2.4354 C.3 1 <0> -0.0945 7 C6 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0133 8 H2 -0.7938 2.6165 -1.0898 H 1 <0> 0.1394 9 C7 -2.2127 1.0239 -1.0219 C.2 1 <0> 0.4531 10 O1 -2.4627 0.0484 -0.3542 O.co2 1 <0> -0.6164 11 H3 3.0796 -0.2605 -0.9288 H 1 <0> 0.1067 12 H4 3.9945 -0.5914 -2.5266 H 1 <0> 0.1161 13 H5 1.4666 0.7790 -4.6487 H 1 <0> 0.1095 14 H6 2.6025 2.1878 -4.2901 H 1 <0> 0.1093 15 H7 -0.0957 -0.0351 -2.4279 H 1 <0> 0.0861 16 H8 -0.8060 1.3642 -3.2679 H 1 <0> 0.1189 17 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.4338 18 H10 0.9253 1.3792 0.0006 H 1 <0> 0.4188 19 O2 -3.1972 1.6595 -1.6765 O.co2 1 <0> -0.7010 20 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6250 21 H11 -0.4761 1.3157 0.8986 H 1 <0> 0.4363 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 4 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 6 1 11 6 7 1 12 6 15 1 13 6 16 1 14 7 8 1 15 7 9 1 16 7 20 1 17 9 10 2 18 9 19 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC03871891 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1349 1.4991 -0.4555 C.3 1 <0> -0.1443 2 C2 -0.1054 -0.0301 -0.4164 C.3 1 <0> -0.0578 3 C3 0.6942 -0.4938 0.8028 C.3 1 <0> -0.1455 4 C4 -1.5140 -0.5575 -0.3236 C.ar 1 <0> -0.0828 5 C5 -2.3136 -0.2014 0.7557 C.ar 1 <0> -0.0736 6 C6 -3.5862 -0.6862 0.8247 C.ar 1 <0> -0.1237 7 C7 -4.0839 -1.5289 -0.1766 C.ar 1 <0> -0.0996 8 C8 -3.3088 -1.8873 -1.2402 C.ar 1 <0> 0.1159 9 C9 -2.0034 -1.3890 -1.3179 C.ar 1 <0> 0.0938 10 O1 -1.2108 -1.7261 -2.3703 O.3 1 <0> -0.4851 11 O2 -3.7964 -2.7087 -2.2082 O.3 1 <0> -0.4824 12 C10 -5.5090 -1.9407 0.0896 C.3 1 <0> -0.0487 13 C11 -6.1026 -2.7618 -1.0275 C.3 1 <0> -0.0896 14 C12 -7.5339 -3.1785 -0.6739 C.3 1 <0> -0.1356 15 C13 -7.5192 -3.9728 0.6341 C.3 1 <0> -0.1095 16 C14 -6.9620 -3.0981 1.7586 C.3 1 <0> -0.0608 17 C15 -5.5235 -2.6944 1.4294 C.3 1 <0> -0.0623 18 H1 -4.9000 -3.5854 1.3559 H 1 <0> 0.0953 19 C16 -4.9935 -1.7637 2.5275 C.3 1 <0> -0.1558 20 C17 -4.5853 -0.4048 1.9271 C.3 1 <0> 0.1365 21 H2 -4.1732 0.2628 2.6838 H 1 <0> 0.1443 22 O3 -5.7660 0.1463 1.2972 O.3 1 <0> -0.3361 23 C18 -6.2864 -0.6520 0.3229 C.2 1 <0> 0.5029 24 O4 -7.2787 -0.3620 -0.3025 O.2 1 <0> -0.4476 25 C19 -6.9832 -3.8823 3.0722 C.3 1 <0> -0.1426 26 C20 -7.8237 -1.8420 1.9017 C.3 1 <0> -0.2009 27 H3 0.8840 1.8806 -0.5226 H 1 <0> 0.0624 28 H4 -0.7045 1.8294 -1.3241 H 1 <0> 0.0570 29 H5 -0.6052 1.8767 0.4524 H 1 <0> 0.0573 30 H6 0.3649 -0.4077 -1.3244 H 1 <0> 0.0883 31 H7 0.7153 -1.5832 0.8307 H 1 <0> 0.0553 32 H8 1.7131 -0.1123 0.7357 H 1 <0> 0.0626 33 H9 0.2239 -0.1161 1.7108 H 1 <0> 0.0579 34 H10 -1.9326 0.4494 1.5287 H 1 <0> 0.1383 35 H11 -0.6897 -2.5284 -2.2291 H 1 <0> 0.3936 36 H12 -4.2290 -2.2438 -2.9374 H 1 <0> 0.3944 37 H13 -6.1143 -2.1708 -1.9433 H 1 <0> 0.0674 38 H14 -5.4948 -3.6531 -1.1830 H 1 <0> 0.0906 39 H15 -8.1526 -2.2892 -0.5528 H 1 <0> 0.0838 40 H16 -7.9401 -3.7994 -1.4723 H 1 <0> 0.0698 41 H17 -8.5347 -4.2809 0.8832 H 1 <0> 0.0675 42 H18 -6.8910 -4.8556 0.5157 H 1 <0> 0.0649 43 H19 -5.7711 -1.6086 3.2753 H 1 <0> 0.0974 44 H20 -4.1266 -2.2231 3.0024 H 1 <0> 0.0923 45 H21 -6.3703 -4.7779 2.9706 H 1 <0> 0.0571 46 H22 -6.5862 -3.2593 3.8737 H 1 <0> 0.0582 47 H23 -8.0082 -4.1683 3.3081 H 1 <0> 0.0599 48 H24 -8.7078 -2.0736 2.4957 H 1 <0> 0.0624 49 H25 -7.2475 -1.0606 2.3972 H 1 <0> 0.0665 50 H26 -8.1297 -1.4969 0.9141 H 1 <0> 0.0907 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 30 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 34 1 15 6 20 1 16 6 7 ar 17 7 8 ar 18 7 12 1 19 8 9 ar 20 8 11 1 21 9 10 1 22 10 35 1 23 11 36 1 24 12 17 1 25 12 23 1 26 12 13 1 27 13 14 1 28 13 37 1 29 13 38 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 17 1 37 16 25 1 38 16 26 1 39 17 18 1 40 17 19 1 41 19 20 1 42 19 43 1 43 19 44 1 44 20 21 1 45 20 22 1 46 22 23 1 47 23 24 2 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE ZINC06484599 37 39 0 0 0 SMALL USER_CHARGES 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-chroman-4-one @ATOM 1 C1 -7.9959 -2.3733 -1.7400 C.3 1 <0> 0.0234 2 O1 -8.0186 -1.6116 -0.5311 O.3 1 <0> -0.3058 3 C2 -6.9445 -0.8154 -0.2827 C.ar 1 <0> 0.1151 4 C3 -5.8920 -0.7684 -1.1829 C.ar 1 <0> -0.1979 5 C4 -4.8011 0.0419 -0.9291 C.ar 1 <0> -0.0598 6 C5 -4.7572 0.8070 0.2215 C.ar 1 <0> -0.1097 7 C6 -5.8014 0.7608 1.1263 C.ar 1 <0> -0.0706 8 C7 -6.9001 -0.0456 0.8756 C.ar 1 <0> 0.0752 9 O2 -7.9305 -0.0883 1.7621 O.3 1 <0> -0.4830 10 C8 -3.5655 1.6885 0.4932 C.3 1 <0> 0.1551 11 H1 -3.4743 1.8563 1.5663 H 1 <0> 0.0985 12 C9 -3.7496 3.0349 -0.2221 C.3 1 <0> 0.0557 13 H2 -3.8563 2.8788 -1.2041 H 1 <0> 0.0936 14 C10 -2.5094 3.8650 0.0686 C.2 1 <0> 0.3685 15 O3 -2.5759 5.0541 0.3027 O.2 1 <0> -0.4130 16 C11 -1.2254 3.1562 0.0361 C.ar 1 <0> -0.2928 17 C12 -0.0148 3.8671 0.0232 C.ar 1 <0> 0.2236 18 C13 1.1822 3.1740 0.0064 C.ar 1 <0> -0.2175 19 C14 1.1820 1.7844 0.0004 C.ar 1 <0> 0.2000 20 C15 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1984 21 C16 -1.2215 1.7492 0.0173 C.ar 1 <0> 0.2095 22 O4 -2.3828 1.0535 0.0081 O.3 1 <0> -0.2893 23 O5 2.3608 1.1129 -0.0127 O.3 1 <0> -0.4895 24 O6 -0.0190 5.2232 0.0267 O.3 1 <0> -0.4752 25 O7 -4.9065 3.7020 0.2865 O.3 1 <0> -0.5328 26 H3 -7.9280 -1.6985 -2.5933 H 1 <0> 0.0575 27 H4 -7.1329 -3.0391 -1.7337 H 1 <0> 0.0575 28 H5 -8.9094 -2.9631 -1.8150 H 1 <0> 0.1034 29 H6 -5.9242 -1.3646 -2.0829 H 1 <0> 0.1369 30 H7 -3.9815 0.0775 -1.6315 H 1 <0> 0.1335 31 H8 -5.7628 1.3563 2.0264 H 1 <0> 0.1415 32 H9 -7.8338 -0.7657 2.4453 H 1 <0> 0.3884 33 H10 2.1178 3.7134 -0.0016 H 1 <0> 0.1477 34 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1509 35 H12 2.6948 0.9218 -0.8998 H 1 <0> 0.4037 36 H13 -0.0313 5.6188 -0.8556 H 1 <0> 0.4009 37 H14 -5.0785 4.5599 -0.1250 H 1 <0> 0.3953 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 31 1 16 8 9 1 17 9 32 1 18 10 11 1 19 10 22 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 2 25 14 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 17 24 1 30 18 19 ar 31 18 33 1 32 19 20 ar 33 19 23 1 34 20 21 ar 35 20 34 1 36 21 22 1 37 23 35 1 38 24 36 1 39 25 37 1 @MOLECULE ZINC03876010 21 21 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-methylenecyclopropyl)-propanoic acid @ATOM 1 C1 -3.0035 -0.1995 2.2739 C.2 1 <0> -0.1167 2 C2 -3.3210 0.6235 1.3055 C.2 1 <0> -0.2246 3 C3 -4.3774 1.2882 0.4561 C.3 1 <0> -0.1188 4 C4 -2.8948 1.5931 0.2334 C.3 1 <0> -0.1363 5 H1 -2.5270 2.5682 0.5528 H 1 <0> 0.1178 6 C5 -2.2343 1.0162 -1.0204 C.3 1 <0> -0.0981 7 C6 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0127 8 H2 -0.7938 2.6165 -1.0898 H 1 <0> 0.1393 9 C7 -0.1848 1.0590 -2.4156 C.2 1 <0> 0.4558 10 O1 0.5510 0.1007 -2.4255 O.co2 1 <0> -0.6156 11 H3 -1.9667 -0.3509 2.5358 H 1 <0> 0.1069 12 H4 -3.7785 -0.7268 2.8103 H 1 <0> 0.1166 13 H5 -4.9865 2.0619 0.9236 H 1 <0> 0.1095 14 H6 -4.8844 0.6776 -0.2910 H 1 <0> 0.1099 15 H7 -2.7929 1.3298 -1.9023 H 1 <0> 0.1189 16 H8 -2.2303 -0.0722 -0.9609 H 1 <0> 0.0867 17 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.4341 18 H10 0.9253 1.3792 0.0006 H 1 <0> 0.4332 19 O2 -0.4582 1.7070 -3.5589 O.co2 1 <0> -0.7010 20 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6254 21 H11 -0.4761 1.3157 0.8986 H 1 <0> 0.4204 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 4 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 6 1 11 6 7 1 12 6 15 1 13 6 16 1 14 7 8 1 15 7 9 1 16 7 20 1 17 9 10 2 18 9 19 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC03876011 21 21 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-methylenecyclopropyl)-propanoic acid @ATOM 1 C1 -5.2750 0.8876 1.5695 C.2 1 <0> -0.1033 2 C2 -4.4483 1.8673 1.8396 C.2 1 <0> -0.2184 3 C3 -3.9745 2.9439 2.7816 C.3 1 <0> -0.1249 4 C4 -3.2834 2.7326 1.4331 C.3 1 <0> -0.1320 5 H1 -3.4552 3.4764 0.6551 H 1 <0> 0.1015 6 C5 -1.8920 2.0964 1.4430 C.3 1 <0> -0.0944 7 C6 -1.3313 2.0738 0.0196 C.3 1 <0> -0.0137 8 H2 -2.0359 1.5677 -0.6404 H 1 <0> 0.1383 9 C7 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4535 10 O1 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6165 11 H3 -5.1933 0.3546 0.6338 H 1 <0> 0.1137 12 H4 -6.0383 0.6130 2.2825 H 1 <0> 0.1154 13 H5 -3.4387 2.6300 3.6774 H 1 <0> 0.1078 14 H6 -4.6022 3.8281 2.8933 H 1 <0> 0.1067 15 H7 -1.9613 1.0769 1.8225 H 1 <0> 0.1134 16 H8 -1.2308 2.6788 2.0847 H 1 <0> 0.0902 17 H9 -2.0024 3.9462 -0.5112 H 1 <0> 0.4176 18 H10 -0.4757 3.9419 0.1483 H 1 <0> 0.4346 19 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7008 20 N1 -1.1156 3.4466 -0.4704 N.4 1 <0> -0.6256 21 H11 -0.7088 3.4087 -1.4124 H 1 <0> 0.4368 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 4 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 6 1 11 6 7 1 12 6 15 1 13 6 16 1 14 7 8 1 15 7 9 1 16 7 20 1 17 9 10 2 18 9 19 1 19 17 20 1 20 18 20 1 21 20 21 1 @MOLECULE ZINC01482032 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3675 0.0096 C.ar 1 <0> -0.1201 2 C2 1.1598 2.1021 0.0023 C.ar 1 <0> -0.0932 3 C3 2.3730 1.4417 -0.0128 C.ar 1 <0> -0.0783 4 C4 2.3994 0.0617 -0.0204 C.ar 1 <0> -0.1021 5 C5 1.2261 -0.7068 -0.0134 C.ar 1 <0> -0.0765 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0783 7 C7 1.4162 -2.1746 -0.0230 C.ar 1 <0> -0.0765 8 C8 0.4114 -3.1660 -0.0192 C.ar 1 <0> -0.0783 9 C9 0.7428 -4.4972 -0.0300 C.ar 1 <0> -0.1201 10 C10 2.0674 -4.9077 -0.0443 C.ar 1 <0> -0.0932 11 C11 3.0723 -3.9601 -0.0484 C.ar 1 <0> -0.0783 12 C12 2.7464 -2.6188 -0.0381 C.ar 1 <0> -0.1021 13 S1 3.7130 -1.1309 -0.0393 S.3 1 <0> 0.0390 14 H1 -0.9645 1.8848 0.0259 H 1 <0> 0.1308 15 H2 1.1276 3.1816 0.0080 H 1 <0> 0.1373 16 H3 3.2960 2.0023 -0.0190 H 1 <0> 0.1346 17 H4 -0.9288 -0.5516 0.0079 H 1 <0> 0.1263 18 H5 -0.6282 -2.8738 -0.0074 H 1 <0> 0.1263 19 H6 -0.0422 -5.2389 -0.0268 H 1 <0> 0.1308 20 H7 2.3112 -5.9598 -0.0519 H 1 <0> 0.1373 21 H8 4.1078 -4.2670 -0.0591 H 1 <0> 0.1346 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @MOLECULE ZINC00394284 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0257 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3051 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1011 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1730 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.1160 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1174 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1751 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0984 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.2908 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0292 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.1102 12 H1 -0.0216 -4.4734 1.8380 H 1 <0> 0.1168 13 C10 -0.2536 -6.3618 0.8278 C.3 1 <0> 0.0491 14 O3 -0.7767 -6.9835 2.0033 O.3 1 <0> -0.5602 15 O4 -1.8625 -4.5601 0.9043 O.3 1 <0> -0.5403 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0551 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0552 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1020 19 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1361 20 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1281 21 H7 2.3175 -2.3124 -4.0537 H 1 <0> 0.1278 22 H8 1.3136 -3.6837 -2.2735 H 1 <0> 0.1331 23 H9 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0676 24 H10 1.2558 -4.4633 -0.3254 H 1 <0> 0.0733 25 H11 -0.7709 -6.7503 -0.0495 H 1 <0> 0.0533 26 H12 0.8118 -6.5771 0.7463 H 1 <0> 0.0590 27 H13 -0.6781 -7.9454 2.0166 H 1 <0> 0.3840 28 H14 -2.3213 -4.8665 0.1101 H 1 <0> 0.3727 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 8 ar 15 7 22 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 15 28 1 @MOLECULE ZINC04215527 49 49 0 0 0 SMALL USER_CHARGES 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexa-1,3-dienyl)-nona-2,4,6,8-tetraen-1-ol @ATOM 1 C1 6.2363 -0.2547 1.9077 C.3 1 <0> -0.1142 2 C2 7.3590 0.1192 0.9746 C.2 1 <0> -0.0816 3 C3 7.1909 1.1152 0.0665 C.2 1 <0> -0.0928 4 C4 8.3150 1.4756 -0.8690 C.3 1 <0> -0.0192 5 C5 9.6568 1.3184 -0.1478 C.3 1 <0> -0.0854 6 C6 9.7304 -0.0327 0.5112 C.2 1 <0> -0.1419 7 C7 8.6370 -0.5879 1.0396 C.2 1 <0> -0.1288 8 C8 8.2766 0.5531 -2.0890 C.3 1 <0> -0.1370 9 C9 8.1509 2.9266 -1.3256 C.3 1 <0> -0.1414 10 C10 5.9660 1.8057 -0.0040 C.2 1 <0> -0.0975 11 C11 4.8080 1.1191 -0.2101 C.2 1 <0> -0.1134 12 C12 3.5745 1.7917 -0.1652 C.2 1 <0> -0.0787 13 C13 2.4165 1.1050 -0.3714 C.2 1 <0> -0.1256 14 C14 1.1811 1.7787 -0.3264 C.2 1 <0> -0.1182 15 C15 0.0269 1.0943 -0.5319 C.2 1 <0> -0.1119 16 C16 -1.2548 1.7946 -0.4912 C.2 1 <0> -0.0897 17 C17 -2.3902 1.1221 -0.6988 C.2 1 <0> -0.1485 18 C18 -3.7122 1.8443 -0.6569 C.3 1 <0> 0.1000 19 O1 -4.5160 1.4312 -1.7638 O.3 1 <0> -0.5708 20 C19 -1.2959 3.2755 -0.2150 C.3 1 <0> -0.1274 21 C20 3.5334 3.2726 0.1109 C.3 1 <0> -0.1275 22 H1 5.6227 -1.0285 1.4463 H 1 <0> 0.0673 23 H2 6.6512 -0.6298 2.8433 H 1 <0> 0.0611 24 H3 5.6230 0.6237 2.1086 H 1 <0> 0.0693 25 H4 9.7576 2.0960 0.6094 H 1 <0> 0.0765 26 H5 10.4673 1.4128 -0.8705 H 1 <0> 0.0764 27 H6 10.6736 -0.5568 0.5568 H 1 <0> 0.1155 28 H7 8.6965 -1.5567 1.5133 H 1 <0> 0.1170 29 H8 7.3230 0.6708 -2.6036 H 1 <0> 0.0558 30 H9 9.0898 0.8130 -2.7667 H 1 <0> 0.0580 31 H10 8.3898 -0.4817 -1.7657 H 1 <0> 0.0569 32 H11 8.2441 3.5907 -0.4663 H 1 <0> 0.0565 33 H12 8.9233 3.1672 -2.0561 H 1 <0> 0.0582 34 H13 7.1684 3.0557 -1.7797 H 1 <0> 0.0603 35 H14 5.9446 2.8800 0.1054 H 1 <0> 0.1232 36 H15 4.8375 0.0577 -0.4080 H 1 <0> 0.1151 37 H16 2.4459 0.0437 -0.5693 H 1 <0> 0.1144 38 H17 1.1516 2.8400 -0.1285 H 1 <0> 0.1213 39 H18 0.0564 0.0330 -0.7298 H 1 <0> 0.1175 40 H19 -2.3607 0.0607 -0.8967 H 1 <0> 0.1187 41 H20 -4.2266 1.6068 0.2743 H 1 <0> 0.0566 42 H21 -3.5409 2.9193 -0.7134 H 1 <0> 0.0580 43 H22 -5.3835 1.8568 -1.8005 H 1 <0> 0.3819 44 H23 -1.2341 3.8224 -1.1559 H 1 <0> 0.0719 45 H24 -2.2292 3.5252 0.2897 H 1 <0> 0.0681 46 H25 -0.4542 3.5500 0.4208 H 1 <0> 0.0687 47 H26 3.4566 3.4399 1.1853 H 1 <0> 0.0713 48 H27 4.4446 3.7377 -0.2650 H 1 <0> 0.0675 49 H28 2.6691 3.7113 -0.3878 H 1 <0> 0.0688 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 2 16 6 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 8 31 1 21 9 32 1 22 9 33 1 23 9 34 1 24 10 11 2 25 10 35 1 26 11 12 1 27 11 36 1 28 12 13 2 29 12 21 1 30 13 14 1 31 13 37 1 32 14 15 2 33 14 38 1 34 15 16 1 35 15 39 1 36 16 17 2 37 16 20 1 38 17 18 1 39 17 40 1 40 18 19 1 41 18 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @MOLECULE ZINC00895146 17 16 0 0 0 SMALL USER_CHARGES 2-amino-4-hydroxy-butanoic acid @ATOM 1 C1 1.1449 3.0852 0.0077 C.3 1 <0> -0.1306 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0688 3 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5638 4 C3 2.5340 3.7264 -0.0021 C.3 1 <0> -0.0130 5 H1 3.1028 3.3481 -0.8514 H 1 <0> 0.1410 6 C4 2.3957 5.2227 -0.1166 C.2 1 <0> 0.4542 7 O2 2.4933 5.9156 0.8684 O.co2 1 <0> -0.6145 8 H2 0.5912 3.4042 -0.8753 H 1 <0> 0.1197 9 H3 0.6082 3.3946 0.9045 H 1 <0> 0.0907 10 H4 1.8401 1.2428 0.8812 H 1 <0> 0.0352 11 H5 1.8231 1.2523 -0.8987 H 1 <0> 0.0585 12 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.3879 13 H7 2.7280 3.7339 2.0474 H 1 <0> 0.4358 14 H8 3.3982 2.4001 1.3141 H 1 <0> 0.4178 15 O3 2.1641 5.7857 -1.3129 O.co2 1 <0> -0.6987 16 N1 3.2574 3.4063 1.2411 N.4 1 <0> -0.6272 17 H9 4.1721 3.8726 1.2290 H 1 <0> 0.4381 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 12 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 7 2 13 6 15 1 14 13 16 1 15 14 16 1 16 16 17 1 @MOLECULE ZINC05722186 56 60 0 0 0 SMALL USER_CHARGES 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol @ATOM 1 C1 -1.1088 2.1702 2.3754 C.ar 1 <0> -0.0916 2 C2 -2.3419 2.0671 2.9817 C.ar 1 <0> -0.1430 3 C3 -3.0489 3.2132 3.3220 C.ar 1 <0> 0.1096 4 C4 -2.5149 4.4681 3.0582 C.ar 1 <0> -0.1448 5 C5 -1.2799 4.5813 2.4576 C.ar 1 <0> -0.0873 6 C6 -0.5646 3.4308 2.1132 C.ar 1 <0> -0.0706 7 C7 0.7561 3.5464 1.4703 C.2 1 <0> -0.0891 8 C8 1.4413 2.4399 1.1404 C.2 1 <0> -0.1145 9 C9 2.7598 2.5555 0.4917 C.ar 1 <0> 0.0238 10 C10 3.3022 3.8159 0.2238 C.ar 1 <0> -0.1667 11 C11 4.5416 3.9097 -0.3861 C.ar 1 <0> 0.1511 12 C12 5.2445 2.7649 -0.7263 C.ar 1 <0> -0.1659 13 C13 4.7155 1.5039 -0.4600 C.ar 1 <0> 0.1289 14 C14 3.4730 1.4101 0.1483 C.ar 1 <0> -0.1652 15 C15 3.1575 -0.0660 0.2932 C.3 1 <0> -0.0252 16 H1 2.1419 -0.2817 -0.0386 H 1 <0> 0.1107 17 C16 4.1973 -0.7096 -0.6545 C.3 1 <0> 0.1339 18 H2 3.7746 -0.8577 -1.6483 H 1 <0> 0.1051 19 O1 5.2440 0.2707 -0.6938 O.3 1 <0> -0.2890 20 C17 4.6992 -2.0137 -0.0901 C.ar 1 <0> -0.0946 21 C18 5.8499 -2.0367 0.6762 C.ar 1 <0> -0.0704 22 C19 6.3089 -3.2299 1.1995 C.ar 1 <0> -0.1477 23 C20 5.6210 -4.4076 0.9456 C.ar 1 <0> 0.1131 24 C21 4.4698 -4.3827 0.1716 C.ar 1 <0> -0.1444 25 C22 4.0115 -3.1859 -0.3442 C.ar 1 <0> -0.0855 26 O2 6.0741 -5.5837 1.4538 O.3 1 <0> -0.5002 27 C23 3.3668 -0.5246 1.7134 C.ar 1 <0> -0.0347 28 C24 4.5057 -0.1477 2.3992 C.ar 1 <0> -0.1318 29 C25 4.6980 -0.5640 3.7090 C.ar 1 <0> 0.1271 30 C26 3.7520 -1.3684 4.3254 C.ar 1 <0> -0.1697 31 C27 2.6129 -1.7499 3.6333 C.ar 1 <0> 0.1279 32 C28 2.4223 -1.3259 2.3257 C.ar 1 <0> -0.1437 33 O3 1.6836 -2.5380 4.2350 O.3 1 <0> -0.4957 34 O4 5.8154 -0.1880 4.3849 O.3 1 <0> -0.4949 35 O5 5.0723 5.1322 -0.6525 O.3 1 <0> -0.4934 36 O6 -4.2668 3.1066 3.9144 O.3 1 <0> -0.4993 37 H3 -0.5616 1.2785 2.1074 H 1 <0> 0.1288 38 H4 -2.7610 1.0936 3.1891 H 1 <0> 0.1311 39 H5 -3.0683 5.3564 3.3247 H 1 <0> 0.1315 40 H6 -0.8655 5.5573 2.2528 H 1 <0> 0.1307 41 H7 1.1729 4.5212 1.2644 H 1 <0> 0.1266 42 H8 1.0245 1.4651 1.3463 H 1 <0> 0.1248 43 H9 2.7582 4.7100 0.4903 H 1 <0> 0.1389 44 H10 6.2106 2.8510 -1.2014 H 1 <0> 0.1370 45 H11 6.3879 -1.1203 0.8693 H 1 <0> 0.1306 46 H12 7.2055 -3.2468 1.8014 H 1 <0> 0.1288 47 H13 3.9323 -5.2981 -0.0271 H 1 <0> 0.1315 48 H14 3.1155 -3.1660 -0.9468 H 1 <0> 0.1292 49 H15 6.6912 -6.0509 0.8741 H 1 <0> 0.3932 50 H16 5.2446 0.4751 1.9169 H 1 <0> 0.1281 51 H17 3.9023 -1.6976 5.3429 H 1 <0> 0.1338 52 H18 1.5351 -1.6228 1.7862 H 1 <0> 0.1300 53 H19 1.8342 -3.4856 4.1147 H 1 <0> 0.3930 54 H20 6.5588 -0.7985 4.2864 H 1 <0> 0.3914 55 H21 5.6157 5.4894 0.0631 H 1 <0> 0.3966 56 H22 -5.0057 3.0731 3.2914 H 1 <0> 0.3923 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 2 14 7 41 1 15 8 9 1 16 8 42 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 43 1 21 11 12 ar 22 11 35 1 23 12 13 ar 24 12 44 1 25 13 19 1 26 13 14 ar 27 14 15 1 28 15 16 1 29 15 17 1 30 15 27 1 31 17 18 1 32 17 19 1 33 17 20 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 21 45 1 38 22 23 ar 39 22 46 1 40 23 24 ar 41 23 26 1 42 24 25 ar 43 24 47 1 44 25 48 1 45 26 49 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 50 1 50 29 30 ar 51 29 34 1 52 30 31 ar 53 30 51 1 54 31 32 ar 55 31 33 1 56 32 52 1 57 33 53 1 58 34 54 1 59 35 55 1 60 36 56 1 @MOLECULE ZINC06036348 26 25 0 0 0 SMALL USER_CHARGES 7-hydroxyoctanoic acid @ATOM 1 C1 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1859 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0981 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0537 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1134 5 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1162 6 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1199 7 C6 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0985 8 C7 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1582 9 C8 -0.7893 1.6119 -6.2095 C.2 1 <0> 0.4570 10 O1 -1.7799 2.2925 -6.0856 O.co2 1 <0> -0.6423 11 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5642 12 H2 -0.5739 1.3228 3.4001 H 1 <0> 0.0545 13 H3 -0.1264 -0.1157 2.4522 H 1 <0> 0.0647 14 H4 0.9829 1.2737 2.5386 H 1 <0> 0.0623 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0727 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0678 17 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0575 18 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0683 19 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0559 20 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.0546 21 H11 -1.7991 1.2288 -3.7221 H 1 <0> 0.0581 22 H12 -0.7913 2.6960 -3.7239 H 1 <0> 0.0591 23 H13 0.9622 1.4899 -4.9964 H 1 <0> 0.0614 24 H14 -0.0456 0.0228 -4.9946 H 1 <0> 0.0610 25 H15 -1.0807 3.3872 2.1086 H 1 <0> 0.3726 26 O3 -0.3380 1.3004 -7.4347 O.co2 1 <0> -0.7805 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 15 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 7 1 15 6 19 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 2 24 9 26 1 25 11 25 1 @MOLECULE ZINC01481880 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0494 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1244 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1179 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.1086 5 S1 -1.3899 -2.3426 0.2772 S.3 1 <0> -0.2159 6 O1 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5389 7 O2 1.3220 2.0204 0.0003 O.3 1 <0> -0.5614 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0519 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 10 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0954 11 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0887 12 H6 -2.6852 -2.6866 0.3903 H 1 <0> 0.0825 13 H7 0.0804 -0.1829 -2.0137 H 1 <0> 0.3739 14 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 7 14 1 @MOLECULE ZINC00895077 17 16 0 0 0 SMALL USER_CHARGES 2-amino-4-sulfanyl-butanoic acid @ATOM 1 C1 1.8630 3.3284 0.0021 C.3 1 <0> -0.1115 2 C2 1.7378 1.8035 -0.0048 C.3 1 <0> -0.0893 3 S1 -0.0162 1.3408 0.0094 S.3 1 <0> -0.2204 4 C3 3.3423 3.7187 -0.0099 C.3 1 <0> -0.0116 5 H1 3.8359 3.2460 -0.8590 H 1 <0> 0.1414 6 C4 3.4658 5.2161 -0.1269 C.2 1 <0> 0.4544 7 O1 3.6833 5.8830 0.8569 O.co2 1 <0> -0.6139 8 H2 1.3721 3.7373 -0.8810 H 1 <0> 0.1252 9 H3 1.3891 3.7278 0.8988 H 1 <0> 0.0967 10 H4 2.2286 1.3946 0.8783 H 1 <0> 0.0746 11 H5 2.2116 1.4042 -0.9016 H 1 <0> 0.0966 12 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0913 13 H7 3.5369 3.6955 2.0395 H 1 <0> 0.4361 14 H8 3.9645 2.2645 1.3079 H 1 <0> 0.4170 15 O2 3.3342 5.8089 -1.3239 O.co2 1 <0> -0.6976 16 N1 4.0005 3.2798 1.2333 N.4 1 <0> -0.6274 17 H9 4.9822 3.5801 1.2197 H 1 <0> 0.4385 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 12 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 7 2 13 6 15 1 14 13 16 1 15 14 16 1 16 16 17 1 @MOLECULE ZINC32839122 30 30 0 0 0 SMALL USER_CHARGES (2R,4S)-1-[(2R)-2-amino-4-hydroxy-4-oxo-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 0.5911 3.6381 1.2997 C.3 1 <0> -0.0964 2 C2 1.5080 4.8343 1.6680 C.3 1 <0> 0.1022 3 H1 1.4351 5.2030 2.7018 H 1 <0> 0.0810 4 C3 2.8968 4.3092 1.2264 C.3 1 <0> 0.0621 5 N1 2.6358 3.5404 -0.0041 N.am 1 <0> -0.5657 6 C4 1.2350 3.0943 0.0069 C.3 1 <0> 0.0940 7 H2 0.7368 3.4624 -0.9021 H 1 <0> 0.0823 8 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4583 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6170 10 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7618 11 C6 3.5331 3.2876 -0.9775 C.2 1 <0> 0.5206 12 O3 3.2067 2.6405 -1.9499 O.2 1 <0> -0.5272 13 C7 4.9419 3.8091 -0.8577 C.3 1 <0> 0.0488 14 H3 4.9248 4.8406 -0.4760 H 1 <0> 0.1443 15 C8 5.7468 2.8955 0.0687 C.3 1 <0> -0.1774 16 C9 7.1175 3.4828 0.2865 C.2 1 <0> 0.4625 17 O4 7.4196 4.5251 -0.2448 O.co2 1 <0> -0.6509 18 O5 8.0028 2.8479 1.0707 O.co2 1 <0> -0.7248 19 N2 5.5691 3.8350 -2.1858 N.4 1 <0> -0.6608 20 O6 1.1451 6.0043 0.9321 O.3 1 <0> -0.5977 21 H4 -0.4441 3.9466 1.0920 H 1 <0> 0.0924 22 H5 0.5920 2.8516 2.0687 H 1 <0> 0.0964 23 H6 3.5684 5.1603 1.0403 H 1 <0> 0.0807 24 H7 3.3189 3.6759 2.0206 H 1 <0> 0.0853 25 H8 5.2289 2.8050 1.0349 H 1 <0> 0.1134 26 H9 5.8429 1.9005 -0.3904 H 1 <0> 0.1000 27 H10 6.5974 4.2157 -2.0983 H 1 <0> 0.4636 28 H11 4.9904 4.4919 -2.8518 H 1 <0> 0.4409 29 H12 1.7016 6.9416 1.0798 H 1 <0> 0.4015 30 H13 5.5891 2.8169 -2.6017 H 1 <0> 0.4492 @BOND 1 1 6 1 2 1 2 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 19 1 22 15 16 1 23 15 25 1 24 15 26 1 25 16 17 2 26 16 18 1 27 19 27 1 28 19 28 1 29 19 30 1 30 20 29 1 @MOLECULE ZINC32839125 30 30 0 0 0 SMALL USER_CHARGES (2R,4R)-1-[(2R)-2-amino-4-hydroxy-4-oxo-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 1.1844 3.1083 -0.0729 C.3 1 <0> -0.0946 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1053 3 H1 1.7196 1.1447 0.9193 H 1 <0> 0.0729 4 C3 2.0381 1.2379 -1.3170 C.3 1 <0> 0.0617 5 N1 3.0077 2.3368 -1.4779 N.am 1 <0> -0.5707 6 C4 2.5150 3.5115 -0.7438 C.3 1 <0> 0.0898 7 H2 3.2780 3.8228 -0.0152 H 1 <0> 0.0850 8 C5 2.2858 4.6540 -1.6995 C.2 1 <0> 0.4603 9 O1 2.5093 4.5098 -2.8781 O.co2 1 <0> -0.6154 10 O2 1.8334 5.8318 -1.2413 O.co2 1 <0> -0.7603 11 C6 4.1553 2.2750 -2.1819 C.2 1 <0> 0.5210 12 O3 4.8801 3.2452 -2.2465 O.2 1 <0> -0.5243 13 C7 4.5379 1.0002 -2.8887 C.3 1 <0> 0.0485 14 H3 4.3249 0.1377 -2.2401 H 1 <0> 0.1452 15 C8 3.7684 0.8973 -4.2071 C.3 1 <0> -0.1778 16 C9 4.0570 -0.4325 -4.8547 C.2 1 <0> 0.4627 17 O4 4.8018 -1.2174 -4.3170 O.co2 1 <0> -0.6511 18 O5 3.4866 -0.7450 -6.0289 O.co2 1 <0> -0.7240 19 N2 5.9810 1.0067 -3.1633 N.4 1 <0> -0.6609 20 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5956 21 H4 1.1190 3.5745 0.9213 H 1 <0> 0.0899 22 H5 0.3427 3.4491 -0.6937 H 1 <0> 0.0916 23 H6 2.5390 0.2631 -1.2225 H 1 <0> 0.0787 24 H7 1.3207 1.2022 -2.1501 H 1 <0> 0.0880 25 H8 2.6896 0.9825 -4.0096 H 1 <0> 0.1139 26 H9 4.0832 1.7087 -4.8797 H 1 <0> 0.1003 27 H10 6.2602 0.0762 -3.6792 H 1 <0> 0.4640 28 H11 6.5343 1.0807 -2.2154 H 1 <0> 0.4406 29 H12 -0.1112 -0.1316 0.0552 H 1 <0> 0.4056 30 H13 6.2290 1.8681 -3.8009 H 1 <0> 0.4495 @BOND 1 1 6 1 2 1 2 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 19 1 22 15 16 1 23 15 25 1 24 15 26 1 25 16 17 2 26 16 18 1 27 19 27 1 28 19 28 1 29 19 30 1 30 20 29 1 @MOLECULE ZINC00090750 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0287 1.4559 -0.0038 C.ar 1 <0> -0.1385 2 C2 1.2558 2.0942 0.0106 C.ar 1 <0> -0.1672 3 C3 2.4275 1.3592 0.0086 C.ar 1 <0> -0.0966 4 C4 2.3764 -0.0320 -0.0075 C.ar 1 <0> -0.1260 5 C5 1.1265 -0.6821 -0.0217 C.ar 1 <0> -0.0756 6 C6 -0.0421 0.0747 -0.0200 C.ar 1 <0> -0.1346 7 C7 1.0564 -2.1580 -0.0393 C.2 1 <0> 0.5597 8 O1 1.1212 -2.7604 -1.1013 O.co2 1 <0> -0.6962 9 O2 0.9336 -2.7767 1.0080 O.co2 1 <0> -0.7006 10 C8 3.6252 -0.8218 -0.0102 C.2 1 <0> 0.5150 11 O3 4.7056 -0.2570 -0.1027 O.co2 1 <0> -0.7195 12 O4 3.5782 -2.0402 0.0802 O.co2 1 <0> -0.6424 13 H1 -0.8799 2.0397 0.0021 H 1 <0> 0.1007 14 H2 1.2992 3.1732 0.0231 H 1 <0> 0.1007 15 H3 3.3820 1.8645 0.0192 H 1 <0> 0.1160 16 H4 -1.0037 -0.4167 -0.0308 H 1 <0> 0.1051 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC00266964 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1240 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1382 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1116 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1356 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0880 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1193 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0846 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.0431 9 H1 -0.9477 -1.5255 -1.9784 H 1 <0> 0.1333 10 C9 -2.9739 -1.9006 -1.4231 C.2 1 <0> 0.4887 11 O1 -4.0822 -1.3943 -1.3795 O.co2 1 <0> -0.6670 12 O2 -2.8590 -3.1137 -1.4622 O.co2 1 <0> -0.6348 13 N1 -2.0597 0.2543 -2.0756 N.4 1 <0> -0.6152 14 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4991 15 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1275 16 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1339 17 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1349 18 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1357 19 H6 -1.1460 -1.7274 0.5180 H 1 <0> 0.1160 20 H7 -2.0553 -0.1973 0.5352 H 1 <0> 0.0949 21 H8 -2.7987 0.7159 -1.5668 H 1 <0> 0.4321 22 H9 -1.2376 0.8393 -2.0794 H 1 <0> 0.4125 23 H10 3.8951 2.3001 0.8601 H 1 <0> 0.3967 24 H11 -2.3582 0.0876 -3.0249 H 1 <0> 0.4311 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 24 1 24 14 23 1 @MOLECULE ZINC08614360 66 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2734 3.0007 7.4764 C.3 1 <0> -0.1189 2 C2 1.3602 3.7600 6.1776 C.2 1 <0> -0.1280 3 C3 1.2731 3.1202 5.0378 C.2 1 <0> -0.1603 4 C4 0.9575 1.6467 5.0229 C.3 1 <0> -0.0812 5 C5 -0.3009 1.4030 4.1875 C.3 1 <0> 0.0383 6 H1 -1.0210 2.2210 4.1674 H 1 <0> 0.1473 7 C6 -0.8429 -0.0259 4.1152 C.3 1 <0> 0.0028 8 O1 -0.1753 0.5975 3.0139 O.3 1 <0> -0.3410 9 C7 -0.0897 -1.1139 4.8832 C.3 1 <0> -0.1329 10 C8 -2.3588 -0.2093 4.0182 C.3 1 <0> -0.0371 11 H2 -2.5986 -1.2726 4.0191 H 1 <0> 0.1146 12 C9 -2.8714 0.4312 2.7244 C.3 1 <0> 0.1093 13 H3 -2.4444 -0.0894 1.8672 H 1 <0> 0.0757 14 C10 -4.3966 0.3288 2.6752 C.3 1 <0> 0.0676 15 H4 -4.6923 -0.7172 2.7560 H 1 <0> 0.0899 16 C11 -5.0071 1.1205 3.8328 C.3 1 <0> -0.1294 17 C12 -4.5642 0.5025 5.1627 C.3 1 <0> -0.0900 18 C13 -3.0346 0.4695 5.2119 C.3 1 <0> 0.0345 19 C14 -2.3624 0.3507 6.5782 C.3 1 <0> -0.0461 20 O2 -2.3622 1.5668 5.8264 O.3 1 <0> -0.3239 21 O3 -4.8687 0.8615 1.4361 O.3 1 <0> -0.3430 22 C15 -6.0062 0.3348 0.9365 C.2 1 <0> 0.4967 23 O4 -6.5808 -0.5528 1.5378 O.2 1 <0> -0.5204 24 C16 -6.5479 0.8309 -0.3271 C.2 1 <0> -0.2536 25 C17 -7.6922 0.3011 -0.8296 C.2 1 <0> 0.0260 26 C18 -8.2151 0.7800 -2.0494 C.2 1 <0> -0.2269 27 C19 -9.3620 0.2490 -2.5531 C.2 1 <0> -0.0078 28 C20 -10.0276 -0.7794 -1.8566 C.2 1 <0> -0.2387 29 C21 -11.1751 -1.3107 -2.3605 C.2 1 <0> -0.0201 30 C22 -11.6973 -0.8325 -3.5787 C.2 1 <0> -0.1577 31 C23 -12.9035 -1.2778 -4.0233 C.2 1 <0> -0.1342 32 C24 -13.7142 -2.0767 -3.1856 C.2 1 <0> 0.4947 33 O5 -13.3847 -2.2750 -2.0221 O.co2 1 <0> -0.6770 34 O6 -14.7467 -2.5711 -3.6229 O.co2 1 <0> -0.6857 35 O7 -2.4846 1.8063 2.6878 O.3 1 <0> -0.3614 36 C25 -2.2815 2.3181 1.3691 C.3 1 <0> 0.0324 37 C26 1.5473 5.2553 6.1900 C.3 1 <0> -0.1172 38 H5 2.0217 2.2082 7.4848 H 1 <0> 0.0631 39 H6 1.4556 3.6813 8.3081 H 1 <0> 0.0588 40 H7 0.2799 2.5633 7.5758 H 1 <0> 0.0694 41 H8 1.4273 3.6488 4.1087 H 1 <0> 0.1076 42 H9 1.7941 1.1004 4.5875 H 1 <0> 0.0741 43 H10 0.7891 1.3009 6.0428 H 1 <0> 0.0844 44 H11 -0.0981 -0.8792 5.9476 H 1 <0> 0.0750 45 H12 -0.5747 -2.0762 4.7195 H 1 <0> 0.0717 46 H13 0.9403 -1.1613 4.5297 H 1 <0> 0.0711 47 H14 -4.6697 2.1557 3.7829 H 1 <0> 0.0839 48 H15 -6.0943 1.0886 3.7614 H 1 <0> 0.0739 49 H16 -4.9432 1.1040 5.9889 H 1 <0> 0.0835 50 H17 -4.9521 -0.5132 5.2404 H 1 <0> 0.0871 51 H18 -3.0045 0.2971 7.4573 H 1 <0> 0.1083 52 H19 -1.4294 -0.2095 6.6383 H 1 <0> 0.1123 53 H20 -6.0378 1.6191 -0.8609 H 1 <0> 0.1314 54 H21 -8.2023 -0.4870 -0.2957 H 1 <0> 0.1304 55 H22 -7.7050 1.5681 -2.5833 H 1 <0> 0.1175 56 H23 -9.7622 0.6155 -3.4868 H 1 <0> 0.1208 57 H24 -9.6273 -1.1459 -0.9228 H 1 <0> 0.1181 58 H25 -11.6852 -2.0988 -1.8267 H 1 <0> 0.1838 59 H26 -11.1400 -0.1123 -4.1594 H 1 <0> 0.1061 60 H27 -13.2414 -1.0208 -5.0163 H 1 <0> 0.1078 61 H28 -1.9904 3.3669 1.4272 H 1 <0> 0.0785 62 H29 -1.4933 1.7490 0.8760 H 1 <0> 0.0404 63 H30 -3.2057 2.2286 0.7983 H 1 <0> 0.0548 64 H31 2.6121 5.4882 6.1866 H 1 <0> 0.0637 65 H32 1.0780 5.6875 5.3063 H 1 <0> 0.0621 66 H33 1.0872 5.6716 7.0862 H 1 <0> 0.0631 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 2 6 2 37 1 7 3 4 1 8 3 41 1 9 4 5 1 10 4 42 1 11 4 43 1 12 5 6 1 13 5 8 1 14 5 7 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 44 1 19 9 45 1 20 9 46 1 21 10 11 1 22 10 18 1 23 10 12 1 24 12 13 1 25 12 14 1 26 12 35 1 27 14 15 1 28 14 16 1 29 14 21 1 30 16 17 1 31 16 47 1 32 16 48 1 33 17 18 1 34 17 49 1 35 17 50 1 36 18 20 1 37 18 19 1 38 19 20 1 39 19 51 1 40 19 52 1 41 21 22 1 42 22 23 2 43 22 24 1 44 24 25 2 45 24 53 1 46 25 26 1 47 25 54 1 48 26 27 2 49 26 55 1 50 27 28 1 51 27 56 1 52 28 29 2 53 28 57 1 54 29 30 1 55 29 58 1 56 30 31 2 57 30 59 1 58 31 32 1 59 31 60 1 60 32 33 2 61 32 34 1 62 35 36 1 63 36 61 1 64 36 62 1 65 36 63 1 66 37 64 1 67 37 65 1 68 37 66 1 @MOLECULE ZINC13543206 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2055 1.5020 0.1202 C.3 1 <0> -0.1552 2 C2 0.0013 -0.0096 0.0019 C.3 1 <0> -0.0844 3 H1 -1.0651 -0.2347 0.0198 H 1 <0> 0.0754 4 C3 0.6902 -0.7106 1.1745 C.3 1 <0> -0.1178 5 C4 0.0040 -0.3106 2.4822 C.3 1 <0> -0.1213 6 C5 0.6929 -1.0115 3.6548 C.3 1 <0> -0.1152 7 C6 0.0068 -0.6115 4.9625 C.3 1 <0> -0.0981 8 C7 -1.4306 -1.1358 4.9654 C.3 1 <0> -0.1492 9 C8 0.7711 -1.2122 6.1440 C.3 1 <0> -0.1491 10 C9 0.6050 -0.5044 -1.3140 C.3 1 <0> -0.0718 11 H2 1.6554 -0.2202 -1.3774 H 1 <0> 0.0696 12 C10 0.4574 -2.0422 -1.4275 C.3 1 <0> -0.1195 13 C11 -0.3331 -2.3109 -2.7371 C.3 1 <0> -0.1175 14 C12 -0.0562 -1.0537 -3.5692 C.3 1 <0> -0.0783 15 H3 0.9528 -1.0855 -3.9805 H 1 <0> 0.0813 16 C13 -0.1691 0.0658 -2.4980 C.3 1 <0> -0.0564 17 C14 0.3808 1.3365 -3.1171 C.3 1 <0> -0.1060 18 C15 -0.5515 1.7148 -4.2788 C.3 1 <0> -0.1221 19 C16 -0.6612 0.5906 -5.3047 C.3 1 <0> -0.0633 20 H4 0.3066 0.4549 -5.7874 H 1 <0> 0.0812 21 C17 -1.0631 -0.7530 -4.6644 C.3 1 <0> -0.0672 22 H5 -2.0629 -0.6695 -4.2384 H 1 <0> 0.0926 23 C18 -1.0222 -1.8592 -5.7229 C.3 1 <0> 0.1133 24 H6 -1.2185 -2.8221 -5.2514 H 1 <0> 0.0620 25 C19 -2.0918 -1.5804 -6.7810 C.3 1 <0> -0.1333 26 C20 -1.8726 -0.1876 -7.3430 C.2 1 <0> -0.0084 27 C21 -1.8697 -0.0483 -8.6686 C.2 1 <0> -0.2445 28 C22 -1.6773 1.2770 -9.2670 C.2 1 <0> 0.3896 29 O1 -1.2927 1.4119 -10.4098 O.2 1 <0> -0.4589 30 C23 -1.9839 2.4696 -8.3823 C.3 1 <0> -0.1668 31 C24 -1.2613 2.2506 -7.0538 C.3 1 <0> -0.1062 32 C25 -1.6980 0.9791 -6.3661 C.3 1 <0> -0.0241 33 C26 -3.0248 1.2473 -5.6530 C.3 1 <0> -0.1497 34 O2 0.2667 -1.8831 -6.3394 O.3 1 <0> -0.5564 35 C27 -1.6357 0.2661 -2.1106 C.3 1 <0> -0.1530 36 H7 1.2720 1.7220 0.1675 H 1 <0> 0.0515 37 H8 -0.2293 1.9965 -0.7485 H 1 <0> 0.0627 38 H9 -0.2808 1.8646 1.0258 H 1 <0> 0.0528 39 H10 0.6212 -1.7905 1.0435 H 1 <0> 0.0630 40 H11 1.7388 -0.4151 1.2092 H 1 <0> 0.0583 41 H12 0.0730 0.7693 2.6131 H 1 <0> 0.0617 42 H13 -1.0446 -0.6061 2.4475 H 1 <0> 0.0617 43 H14 0.6239 -2.0915 3.5238 H 1 <0> 0.0599 44 H15 1.7415 -0.7160 3.6895 H 1 <0> 0.0596 45 H16 -0.0025 0.4749 5.0503 H 1 <0> 0.0675 46 H17 -1.9194 -0.8508 5.8970 H 1 <0> 0.0519 47 H18 -1.9751 -0.7079 4.1237 H 1 <0> 0.0562 48 H19 -1.4212 -2.2222 4.8775 H 1 <0> 0.0531 49 H20 1.7951 -0.8386 6.1419 H 1 <0> 0.0533 50 H21 0.2823 -0.9272 7.0756 H 1 <0> 0.0534 51 H22 0.7805 -2.2986 6.0561 H 1 <0> 0.0535 52 H23 1.4407 -2.5095 -1.4815 H 1 <0> 0.0605 53 H24 -0.0948 -2.4293 -0.5711 H 1 <0> 0.0661 54 H25 0.0471 -3.1990 -3.2418 H 1 <0> 0.0611 55 H26 -1.3989 -2.4098 -2.5308 H 1 <0> 0.0642 56 H27 0.3935 2.1355 -2.3758 H 1 <0> 0.0684 57 H28 1.3890 1.1606 -3.4922 H 1 <0> 0.0624 58 H29 -1.5432 1.9321 -3.8822 H 1 <0> 0.0723 59 H30 -0.1633 2.6072 -4.7698 H 1 <0> 0.0627 60 H31 -2.0126 -2.3145 -7.5828 H 1 <0> 0.0795 61 H32 -3.0803 -1.6391 -6.3255 H 1 <0> 0.0928 62 H33 -2.0086 -0.9117 -9.3024 H 1 <0> 0.1316 63 H34 -1.6230 3.3835 -8.8541 H 1 <0> 0.0924 64 H35 -3.0584 2.5386 -8.2126 H 1 <0> 0.0991 65 H36 -0.1867 2.2224 -7.2341 H 1 <0> 0.0706 66 H37 -1.4865 3.0817 -6.3855 H 1 <0> 0.0807 67 H38 -2.8951 2.0595 -4.9377 H 1 <0> 0.0714 68 H39 -3.7815 1.5263 -6.3863 H 1 <0> 0.0580 69 H40 -3.3430 0.3472 -5.1270 H 1 <0> 0.0616 70 H41 0.3639 -2.5614 -7.0217 H 1 <0> 0.3760 71 H42 -1.7079 1.0453 -1.3518 H 1 <0> 0.0612 72 H43 -2.2068 0.5619 -2.9907 H 1 <0> 0.0607 73 H44 -2.0372 -0.6662 -1.7134 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 32 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 25 1 53 23 34 1 54 25 26 1 55 25 60 1 56 25 61 1 57 26 32 1 58 26 27 2 59 27 28 1 60 27 62 1 61 28 29 2 62 28 30 1 63 30 31 1 64 30 63 1 65 30 64 1 66 31 32 1 67 31 65 1 68 31 66 1 69 32 33 1 70 33 67 1 71 33 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC32839129 33 33 0 0 0 SMALL USER_CHARGES (2R,4S)-1-[(2R)-2-amino-5-hydroxy-5-oxo-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 6.3823 5.8349 -3.1408 C.3 1 <0> -0.0972 2 C2 4.9395 5.9032 -3.7073 C.3 1 <0> 0.1019 3 H1 4.8045 5.5470 -4.7392 H 1 <0> 0.0821 4 C3 4.1404 5.1501 -2.6147 C.3 1 <0> 0.0616 5 N1 4.7774 5.5414 -1.3441 N.am 1 <0> -0.5628 6 C4 6.1600 5.9589 -1.6188 C.3 1 <0> 0.0943 7 H2 6.3011 6.9859 -1.2510 H 1 <0> 0.0827 8 C5 7.1222 5.0583 -0.8880 C.2 1 <0> 0.4565 9 O1 6.7031 4.1551 -0.2035 O.co2 1 <0> -0.6133 10 O2 8.4448 5.2595 -0.9974 O.co2 1 <0> -0.7607 11 C6 4.1880 5.5246 -0.1321 C.2 1 <0> 0.5221 12 O3 4.8106 5.8699 0.8498 O.2 1 <0> -0.5241 13 C7 2.7554 5.0768 0.0030 C.3 1 <0> 0.0240 14 H3 2.1556 5.4982 -0.8172 H 1 <0> 0.1431 15 C8 2.6961 3.5480 -0.0046 C.3 1 <0> -0.1168 16 C9 1.2350 3.0943 0.0069 C.3 1 <0> -0.1662 17 C10 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4557 18 O4 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6220 19 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7656 20 N2 2.2016 5.5821 1.2663 N.4 1 <0> -0.6683 21 O6 4.4976 7.2572 -3.8235 O.3 1 <0> -0.5973 22 H4 7.0138 6.6659 -3.4880 H 1 <0> 0.0934 23 H5 6.8798 4.8791 -3.3620 H 1 <0> 0.0980 24 H6 3.0854 5.4590 -2.6536 H 1 <0> 0.0781 25 H7 4.2119 4.0664 -2.7895 H 1 <0> 0.0894 26 H8 3.1915 3.1664 -0.9096 H 1 <0> 0.1123 27 H9 3.2086 3.1567 0.8866 H 1 <0> 0.0979 28 H10 0.7397 3.4760 0.9119 H 1 <0> 0.0584 29 H11 0.7225 3.4856 -0.8843 H 1 <0> 0.0767 30 H12 1.1559 5.2553 1.3650 H 1 <0> 0.4552 31 H13 2.2443 6.6813 1.2717 H 1 <0> 0.4489 32 H14 3.4917 7.4761 -4.2111 H 1 <0> 0.4001 33 H15 2.7899 5.1881 2.1081 H 1 <0> 0.4617 @BOND 1 1 6 1 2 1 2 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 26 1 24 15 27 1 25 16 17 1 26 16 28 1 27 16 29 1 28 17 18 2 29 17 19 1 30 20 30 1 31 20 31 1 32 20 33 1 33 21 32 1 @MOLECULE ZINC08215662 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3471 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5993 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5028 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1012 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2980 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5495 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4614 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2898 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4760 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2948 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1122 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1873 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0793 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0878 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0847 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.1021 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3407 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1423 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7604 20 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2902 21 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.1044 22 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1161 23 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0976 24 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.3457 25 O6 2.2714 -11.2082 3.6178 O.2 1 <0> -1.1160 26 O7 4.2843 -9.9485 4.4702 O.3 1 <0> -1.1402 27 O8 2.0285 -9.6949 5.6886 O.3 1 <0> -1.1050 28 P3 1.7333 -10.6680 6.9368 P.3 1 <0> 2.2213 29 O9 1.3160 -12.0827 6.4087 O.2 1 <0> -1.1973 30 O10 3.0246 -10.7982 7.8144 O.3 1 <0> -1.2116 31 O11 0.5721 -10.0700 7.8019 O.3 1 <0> -1.2132 32 O12 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5453 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8236 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1998 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2326 36 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.0971 37 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0862 38 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0768 39 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0575 40 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3751 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4045 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4184 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 32 40 1 43 33 41 1 44 33 42 1 @MOLECULE ZINC32839133 33 33 0 0 0 SMALL USER_CHARGES (2R,4R)-1-[(2R)-2-amino-5-hydroxy-5-oxo-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.2450 3.0210 -0.7053 C.3 1 <0> -0.0957 2 C2 -0.8063 1.6209 -1.2100 C.3 1 <0> 0.1053 3 H1 -1.6053 0.9688 -1.5925 H 1 <0> 0.0726 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0608 5 N1 -0.7456 1.5825 1.1868 N.am 1 <0> -0.5681 6 C4 -1.5061 2.7808 0.7966 C.3 1 <0> 0.0904 7 H2 -2.5708 2.6176 1.0195 H 1 <0> 0.0857 8 C5 -1.0332 3.9679 1.5954 C.2 1 <0> 0.4583 9 O1 -0.1603 3.8324 2.4198 O.co2 1 <0> -0.6116 10 O2 -1.5816 5.1759 1.3910 O.co2 1 <0> -0.7591 11 C6 -0.7242 1.0293 2.4156 C.2 1 <0> 0.5229 12 O3 -1.3695 1.5249 3.3150 O.2 1 <0> -0.5212 13 C7 0.1015 -0.2050 2.6720 C.3 1 <0> 0.0237 14 H3 -0.0076 -0.9060 1.8314 H 1 <0> 0.1439 15 C8 1.5660 0.1927 2.8672 C.3 1 <0> -0.1174 16 C9 2.4229 -1.0676 3.0032 C.3 1 <0> -0.1659 17 C10 3.8653 -0.6760 3.1955 C.2 1 <0> 0.4555 18 O4 4.1761 0.4914 3.2211 O.co2 1 <0> -0.6216 19 O5 4.8048 -1.6239 3.3383 O.co2 1 <0> -0.7655 20 N2 -0.3882 -0.8792 3.8817 N.4 1 <0> -0.6683 21 O6 0.0341 1.7314 -2.3605 O.3 1 <0> -0.5941 22 H4 -2.1692 3.3739 -1.1863 H 1 <0> 0.0906 23 H5 -0.4573 3.7796 -0.8238 H 1 <0> 0.0932 24 H6 0.0098 -0.0135 -0.0233 H 1 <0> 0.0758 25 H7 1.0158 1.4746 -0.0249 H 1 <0> 0.0917 26 H8 1.9065 0.7757 1.9988 H 1 <0> 0.1128 27 H9 1.6623 0.8017 3.7782 H 1 <0> 0.0982 28 H10 2.0823 -1.6506 3.8716 H 1 <0> 0.0584 29 H11 2.3266 -1.6766 2.0922 H 1 <0> 0.0768 30 H12 0.2145 -1.7801 4.0688 H 1 <0> 0.4558 31 H13 -1.4411 -1.1650 3.7414 H 1 <0> 0.4485 32 H14 0.4310 0.8249 -2.8408 H 1 <0> 0.4054 33 H15 -0.3047 -0.1973 4.7408 H 1 <0> 0.4620 @BOND 1 1 6 1 2 1 2 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 11 am 13 6 7 1 14 6 8 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 26 1 24 15 27 1 25 16 17 1 26 16 28 1 27 16 29 1 28 17 18 2 29 17 19 1 30 20 30 1 31 20 31 1 32 20 33 1 33 21 32 1 @MOLECULE ZINC00164706 14 14 0 0 0 SMALL USER_CHARGES 2-bromobenzoic acid @ATOM 1 C1 0.1193 5.1918 0.0274 C.ar 1 <0> -0.1290 2 C2 1.3454 5.8343 0.0191 C.ar 1 <0> -0.1238 3 C3 2.5178 5.1011 0.0049 C.ar 1 <0> -0.1126 4 C4 2.4724 3.7208 -0.0016 C.ar 1 <0> -0.0655 5 C5 1.2381 3.0662 0.0067 C.ar 1 <0> -0.0933 6 C6 0.0586 3.8142 0.0161 C.ar 1 <0> -0.0748 7 C7 1.1809 1.5907 -0.0007 C.2 1 <0> 0.4788 8 O1 2.2085 0.9430 -0.0140 O.co2 1 <0> -0.5961 9 Br1 4.0765 2.7196 -0.0222 Br 1 <0> -0.0324 10 H1 -0.7922 5.7709 0.0385 H 1 <0> 0.1213 11 H2 1.3865 6.9135 0.0234 H 1 <0> 0.1216 12 H3 3.4709 5.6089 -0.0014 H 1 <0> 0.1242 13 H4 -0.8989 3.3147 0.0181 H 1 <0> 0.1365 14 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7548 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC03978797 82 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2790 1.7521 1.5369 C.3 1 <0> -0.1497 2 C2 -2.3920 0.2274 1.5499 C.3 1 <0> -0.0895 3 H1 -2.1829 -0.1676 0.5588 H 1 <0> 0.0677 4 C3 -3.8031 -0.1790 1.9830 C.3 1 <0> -0.1157 5 C4 -3.9096 -1.7014 1.9435 C.3 1 <0> -0.1053 6 C5 -2.8934 -2.3449 2.8855 C.3 1 <0> -0.0373 7 C6 -3.2269 -2.0107 4.3349 C.3 1 <0> -0.1019 8 C7 -2.3125 -2.7786 5.2905 C.3 1 <0> -0.1086 9 C8 -0.8430 -2.4688 5.0381 C.3 1 <0> 0.0026 10 C9 -0.5134 -2.4616 3.5741 C.2 1 <0> -0.0881 11 C10 0.5975 -2.9587 3.0941 C.2 1 <0> -0.1648 12 C11 1.6806 -3.5923 3.9179 C.3 1 <0> -0.0825 13 C12 1.5019 -3.2149 5.3892 C.3 1 <0> -0.0592 14 H2 1.7130 -2.1276 5.4678 H 1 <0> 0.0651 15 C13 0.0574 -3.4560 5.8002 C.3 1 <0> -0.0244 16 C14 -0.1646 -3.3084 7.2996 C.3 1 <0> -0.1130 17 C15 0.8710 -4.1228 8.0907 C.3 1 <0> -0.1136 18 C16 2.2522 -3.5845 7.7231 C.3 1 <0> -0.0572 19 H3 2.1630 -2.4689 7.7751 H 1 <0> 0.0578 20 C17 2.5511 -3.9025 6.2643 C.3 1 <0> -0.0346 21 C18 3.9256 -3.3098 5.9047 C.3 1 <0> -0.1096 22 C19 4.9932 -3.9040 6.8192 C.3 1 <0> -0.1501 23 C20 4.7142 -3.5301 8.2691 C.3 1 <0> 0.1182 24 H4 4.7947 -2.4431 8.3818 H 1 <0> 0.0474 25 C21 3.3207 -3.9693 8.7198 C.3 1 <0> -0.0381 26 C22 3.0362 -3.2198 10.0455 C.3 1 <0> -0.1474 27 C23 3.3233 -5.4631 9.0427 C.3 1 <0> -0.1359 28 O1 5.6938 -4.1447 9.1149 O.3 1 <0> -0.5650 29 C24 2.6037 -5.4021 5.9938 C.3 1 <0> -0.1556 30 C25 -0.3761 -4.8726 5.3870 C.3 1 <0> -0.1594 31 C26 -1.4778 -1.8715 2.5623 C.3 1 <0> -0.0305 32 H5 -1.2048 -2.2438 1.5605 H 1 <0> 0.0683 33 C27 -1.3890 -0.3500 2.5564 C.3 1 <0> -0.0750 34 H6 -1.6309 0.0529 3.5381 H 1 <0> 0.0774 35 C28 0.0190 0.0958 2.1536 C.3 1 <0> -0.1497 36 C29 -0.5678 -1.0634 5.5863 C.3 1 <0> -0.1522 37 C30 -2.9650 -3.8647 2.6778 C.3 1 <0> 0.0811 38 O2 -4.2840 -4.3250 2.9785 O.3 1 <0> -0.5690 39 H7 -1.2700 2.0391 1.2410 H 1 <0> 0.0577 40 H8 -2.9967 2.1635 0.8271 H 1 <0> 0.0528 41 H9 -2.4898 2.1406 2.5333 H 1 <0> 0.0530 42 H10 -3.9935 0.1812 2.9929 H 1 <0> 0.0634 43 H11 -4.5315 0.2567 1.2983 H 1 <0> 0.0603 44 H12 -4.9153 -2.0024 2.2442 H 1 <0> 0.0697 45 H13 -3.7251 -2.0510 0.9257 H 1 <0> 0.0562 46 H14 -3.1255 -0.9401 4.5028 H 1 <0> 0.0620 47 H15 -4.2658 -2.2955 4.5353 H 1 <0> 0.0657 48 H16 -2.5579 -2.4510 6.3178 H 1 <0> 0.0552 49 H17 -2.5501 -3.8329 5.2398 H 1 <0> 0.0723 50 H18 0.7395 -2.9140 2.0216 H 1 <0> 0.0975 51 H19 1.6637 -4.6652 3.7592 H 1 <0> 0.0781 52 H20 2.6482 -3.2093 3.5687 H 1 <0> 0.0647 53 H21 -0.0833 -2.2780 7.6343 H 1 <0> 0.0666 54 H22 -1.1613 -3.6814 7.5575 H 1 <0> 0.0609 55 H23 0.6756 -3.9714 9.1553 H 1 <0> 0.0615 56 H24 0.7712 -5.1750 7.8601 H 1 <0> 0.0685 57 H25 4.1561 -3.5514 4.8675 H 1 <0> 0.0667 58 H26 3.8904 -2.2286 6.0312 H 1 <0> 0.0607 59 H27 5.0552 -4.9817 6.7067 H 1 <0> 0.0762 60 H28 5.9691 -3.4855 6.5310 H 1 <0> 0.0562 61 H29 2.0532 -3.5051 10.4204 H 1 <0> 0.0556 62 H30 3.7960 -3.4824 10.7816 H 1 <0> 0.0607 63 H31 3.0591 -2.1448 9.8673 H 1 <0> 0.0486 64 H32 3.6246 -6.0253 8.1588 H 1 <0> 0.0572 65 H33 4.0246 -5.6582 9.8540 H 1 <0> 0.0615 66 H34 2.3225 -5.7711 9.3455 H 1 <0> 0.0511 67 H35 6.6032 -3.8795 8.9206 H 1 <0> 0.3743 68 H36 2.6719 -5.5754 4.9199 H 1 <0> 0.0562 69 H37 3.4765 -5.8298 6.4871 H 1 <0> 0.0618 70 H38 1.7002 -5.8730 6.3812 H 1 <0> 0.0639 71 H39 -0.1628 -5.0236 4.3288 H 1 <0> 0.0587 72 H40 0.1725 -5.6069 5.9767 H 1 <0> 0.0613 73 H41 -1.4453 -4.9910 5.5627 H 1 <0> 0.0558 74 H42 0.0714 1.1845 2.1606 H 1 <0> 0.0565 75 H43 0.7440 -0.3074 2.8606 H 1 <0> 0.0575 76 H44 0.2442 -0.2723 1.1526 H 1 <0> 0.0502 77 H45 -0.6814 -1.0675 6.6703 H 1 <0> 0.0603 78 H46 0.4486 -0.7655 5.3286 H 1 <0> 0.0548 79 H47 -1.2749 -0.3581 5.1495 H 1 <0> 0.0589 80 H48 -2.7251 -4.1015 1.6412 H 1 <0> 0.0373 81 H49 -2.2496 -4.3557 3.3375 H 1 <0> 0.0532 82 H50 -4.4024 -5.2784 2.8688 H 1 <0> 0.3759 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 33 1 7 2 4 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 31 1 15 6 7 1 16 6 37 1 17 7 8 1 18 7 46 1 19 7 47 1 20 8 9 1 21 8 48 1 22 8 49 1 23 9 15 1 24 9 10 1 25 9 36 1 26 10 11 2 27 10 31 1 28 11 12 1 29 11 50 1 30 12 13 1 31 12 51 1 32 12 52 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 30 1 38 16 17 1 39 16 53 1 40 16 54 1 41 17 18 1 42 17 55 1 43 17 56 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 29 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 59 1 54 22 60 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 61 1 61 26 62 1 62 26 63 1 63 27 64 1 64 27 65 1 65 27 66 1 66 28 67 1 67 29 68 1 68 29 69 1 69 29 70 1 70 30 71 1 71 30 72 1 72 30 73 1 73 31 32 1 74 31 33 1 75 33 34 1 76 33 35 1 77 35 74 1 78 35 75 1 79 35 76 1 80 36 77 1 81 36 78 1 82 36 79 1 83 37 38 1 84 37 80 1 85 37 81 1 86 38 82 1 @MOLECULE ZINC30724513 13 12 0 0 0 SMALL USER_CHARGES 2-oxo-3-phosphono-propanoic acid @ATOM 1 C1 -2.6100 1.1650 0.0208 C.3 1 <0> -0.7723 2 C2 -1.3153 1.9362 0.0188 C.2 1 <0> 0.3365 3 O1 -1.3316 3.1439 0.0255 O.2 1 <0> -0.4312 4 C3 -0.0144 1.2085 0.0087 C.2 1 <0> 0.4301 5 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6193 6 O3 1.1419 1.8972 0.0013 O.co2 1 <0> -0.7371 7 P1 -4.0116 2.3307 0.0337 P.3 1 <0> 2.2991 8 O4 -3.8845 3.2677 -1.1048 O.2 1 <0> -1.0881 9 O5 -5.3917 1.5120 -0.0964 O.3 1 <0> -1.1301 10 O6 -4.0074 3.1596 1.4140 O.3 1 <0> -0.9308 11 H1 -2.6639 0.5367 -0.8805 H 1 <0> 0.1138 12 H2 -2.6554 0.5270 0.9157 H 1 <0> 0.0960 13 H3 -4.7836 3.9155 1.6040 H 1 <0> 0.4333 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 7 8 2 10 7 9 1 11 7 10 1 12 10 13 1 @MOLECULE ZINC11888589 20 19 0 0 0 SMALL USER_CHARGES 2-(2-methylpropanoylamino)acetic acid @ATOM 1 C1 3.6112 1.9298 -0.0221 C.3 1 <0> -0.1287 2 C2 2.4620 0.9199 -0.0165 C.3 1 <0> -0.1157 3 C3 2.5669 0.0347 1.2271 C.3 1 <0> -0.1444 4 C4 1.1468 1.6555 -0.0000 C.2 1 <0> 0.5057 5 O1 1.1304 2.8682 0.0067 O.2 1 <0> -0.5592 6 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7050 7 C5 -1.2896 1.6810 0.0173 C.3 1 <0> 0.0750 8 C6 -2.4216 0.6862 0.0173 C.2 1 <0> 0.4590 9 O2 -2.1848 -0.4985 0.0097 O.co2 1 <0> -0.6361 10 H1 3.5535 2.5509 0.8719 H 1 <0> 0.0600 11 H2 4.5625 1.3977 -0.0340 H 1 <0> 0.0564 12 H3 3.5365 2.5604 -0.9080 H 1 <0> 0.0595 13 H4 2.5197 0.2988 -0.9104 H 1 <0> 0.0941 14 H5 3.5181 -0.4973 1.2151 H 1 <0> 0.0636 15 H6 2.5091 0.6558 2.1210 H 1 <0> 0.0589 16 H7 1.7481 -0.6848 1.2310 H 1 <0> 0.0637 17 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4069 18 H9 -1.3516 2.3020 0.9110 H 1 <0> 0.0721 19 H10 -1.3601 2.3116 -0.8689 H 1 <0> 0.0721 20 O3 -3.6931 1.1164 0.0256 O.co2 1 <0> -0.7578 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 17 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 9 2 19 8 20 1 @MOLECULE ZINC13520048 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3783 0.0096 C.ar 1 <0> -0.0996 2 C2 1.1847 2.0921 0.0020 C.ar 1 <0> -0.0474 3 C3 2.4020 1.4059 -0.0133 C.ar 1 <0> -0.1008 4 C4 2.4146 0.0235 -0.0209 C.ar 1 <0> 0.0984 5 C5 1.2163 -0.6850 -0.0132 C.ar 1 <0> 0.0826 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0976 7 O1 -1.1667 -0.6994 0.0099 O.3 1 <0> -0.4854 8 O2 1.2317 -2.0443 -0.0211 O.3 1 <0> -0.4777 9 O3 3.5989 -0.6450 -0.0362 O.3 1 <0> -0.4793 10 C7 1.1679 3.5670 0.0096 C.2 1 <0> 0.2051 11 C8 2.3529 4.2348 -0.0037 C.2 1 <0> -0.3022 12 C9 2.3564 5.6498 0.0033 C.2 1 <0> 0.4225 13 O4 3.4007 6.2813 -0.0085 O.2 1 <0> -0.4503 14 C10 1.0507 6.3306 0.0250 C.ar 1 <0> -0.2661 15 C11 0.9595 7.7282 0.0327 C.ar 1 <0> 0.2199 16 C12 -0.2855 8.3292 0.0527 C.ar 1 <0> -0.2043 17 C13 -1.4373 7.5498 0.0650 C.ar 1 <0> 0.1932 18 C14 -1.3542 6.1662 0.0574 C.ar 1 <0> -0.1825 19 C15 -0.1149 5.5455 0.0374 C.ar 1 <0> 0.1834 20 O5 -0.0164 4.1992 0.0238 O.3 1 <0> -0.2172 21 O6 -2.6548 8.1500 0.0850 O.3 1 <0> -0.4870 22 O7 2.0847 8.4869 0.0211 O.3 1 <0> -0.4721 23 H1 -0.9588 1.9060 0.0259 H 1 <0> 0.1502 24 H2 3.3319 1.9550 -0.0196 H 1 <0> 0.1510 25 H3 -1.5135 -0.8957 -0.8712 H 1 <0> 0.3997 26 H4 1.2448 -2.4426 0.8599 H 1 <0> 0.3963 27 H5 3.9502 -0.8430 0.8427 H 1 <0> 0.3950 28 H6 3.2846 3.6888 -0.0191 H 1 <0> 0.1649 29 H7 -0.3637 9.4063 0.0591 H 1 <0> 0.1506 30 H8 -2.2556 5.5713 0.0674 H 1 <0> 0.1539 31 H9 -3.0199 8.3283 -0.7925 H 1 <0> 0.4041 32 H10 2.3989 8.7109 -0.8655 H 1 <0> 0.4035 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 27 1 16 10 20 1 17 10 11 2 18 11 12 1 19 11 28 1 20 12 13 2 21 12 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 22 1 26 16 17 ar 27 16 29 1 28 17 18 ar 29 17 21 1 30 18 19 ar 31 18 30 1 32 19 20 1 33 21 31 1 34 22 32 1 @MOLECULE ZINC27644415 53 52 0 0 0 SMALL USER_CHARGES (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid @ATOM 1 C1 1.1642 0.0951 -1.2627 C.3 1 <0> -0.1486 2 C2 1.4787 -0.6609 0.0297 C.3 1 <0> -0.1077 3 C3 0.9800 0.1326 1.2099 C.2 1 <0> -0.1650 4 C4 0.2026 -0.4342 2.0989 C.2 1 <0> -0.1520 5 C5 -0.0603 -1.9167 2.0341 C.3 1 <0> -0.0842 6 C6 0.2658 -2.5434 3.3653 C.2 1 <0> -0.1577 7 C7 -0.6188 -3.2986 3.9680 C.2 1 <0> -0.1492 8 C8 -1.8950 -3.6754 3.2605 C.3 1 <0> -0.0851 9 C9 -2.0561 -5.1736 3.2791 C.2 1 <0> -0.1590 10 C10 -3.1634 -5.7078 3.7315 C.2 1 <0> -0.1472 11 C11 -4.3410 -4.8296 4.0679 C.3 1 <0> -0.0857 12 C12 -5.5641 -5.3304 3.3439 C.2 1 <0> -0.1622 13 C13 -6.6597 -5.5922 4.0125 C.2 1 <0> -0.1519 14 C14 -6.7526 -5.2394 5.4747 C.3 1 <0> -0.1044 15 C15 -8.0167 -4.4133 5.7207 C.3 1 <0> -0.1130 16 C16 -8.1110 -4.0551 7.2052 C.3 1 <0> -0.1200 17 C17 -9.3751 -3.2290 7.4512 C.3 1 <0> -0.1199 18 C18 -9.4694 -2.8708 8.9357 C.3 1 <0> -0.0993 19 C19 -10.7335 -2.0447 9.1817 C.3 1 <0> -0.1586 20 C20 -10.8264 -1.6919 10.6439 C.2 1 <0> 0.4569 21 O1 -9.9694 -2.0631 11.4105 O.co2 1 <0> -0.6427 22 O2 -11.8611 -0.9652 11.0945 O.co2 1 <0> -0.7802 23 H1 1.5282 -0.4841 -2.1241 H 1 <0> 0.0552 24 H2 1.6615 1.0761 -1.2439 H 1 <0> 0.0542 25 H3 0.0768 0.2368 -1.3492 H 1 <0> 0.0553 26 H4 0.9814 -1.6419 0.0109 H 1 <0> 0.0763 27 H5 2.5661 -0.8027 0.1163 H 1 <0> 0.0677 28 H6 1.2688 1.1878 1.3248 H 1 <0> 0.1101 29 H7 -0.2583 0.1719 2.8927 H 1 <0> 0.1114 30 H8 -1.1201 -2.0911 1.7965 H 1 <0> 0.0846 31 H9 0.5695 -2.3670 1.2527 H 1 <0> 0.0832 32 H10 1.2466 -2.3667 3.8309 H 1 <0> 0.1105 33 H11 -0.4301 -3.6577 4.9905 H 1 <0> 0.1123 34 H12 -2.7495 -3.2083 3.7721 H 1 <0> 0.0862 35 H13 -1.8544 -3.3239 2.2190 H 1 <0> 0.0827 36 H14 -1.2439 -5.8187 2.9128 H 1 <0> 0.1096 37 H15 -3.2336 -6.7973 3.8658 H 1 <0> 0.1108 38 H16 -4.5204 -4.8566 5.1528 H 1 <0> 0.0873 39 H17 -4.1283 -3.7961 3.7570 H 1 <0> 0.0826 40 H18 -5.5369 -5.4761 2.2539 H 1 <0> 0.1077 41 H19 -7.5119 -6.0696 3.5067 H 1 <0> 0.1096 42 H20 -6.7953 -6.1618 6.0724 H 1 <0> 0.0695 43 H21 -5.8689 -4.6534 5.7674 H 1 <0> 0.0760 44 H22 -7.9740 -3.4909 5.1229 H 1 <0> 0.0605 45 H23 -8.9004 -4.9993 5.4280 H 1 <0> 0.0603 46 H24 -8.1537 -4.9775 7.8030 H 1 <0> 0.0607 47 H25 -7.2273 -3.4691 7.4979 H 1 <0> 0.0603 48 H26 -9.3324 -2.3066 6.8534 H 1 <0> 0.0558 49 H27 -10.2588 -3.8150 7.1585 H 1 <0> 0.0559 50 H28 -9.5121 -3.7932 9.5335 H 1 <0> 0.0587 51 H29 -8.5857 -2.2848 9.2284 H 1 <0> 0.0587 52 H30 -10.6908 -1.1223 8.5839 H 1 <0> 0.0613 53 H31 -11.6172 -2.6307 8.8890 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 2 9 3 28 1 10 4 5 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 2 16 6 32 1 17 7 8 1 18 7 33 1 19 8 9 1 20 8 34 1 21 8 35 1 22 9 10 2 23 9 36 1 24 10 11 1 25 10 37 1 26 11 12 1 27 11 38 1 28 11 39 1 29 12 13 2 30 12 40 1 31 13 14 1 32 13 41 1 33 14 15 1 34 14 42 1 35 14 43 1 36 15 16 1 37 15 44 1 38 15 45 1 39 16 17 1 40 16 46 1 41 16 47 1 42 17 18 1 43 17 48 1 44 17 49 1 45 18 19 1 46 18 50 1 47 18 51 1 48 19 20 1 49 19 52 1 50 19 53 1 51 20 21 2 52 20 22 1 @MOLECULE ZINC00088619 17 17 0 0 0 SMALL USER_CHARGES 3-amino-2-hydroxy-benzoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1045 2 C2 -0.0166 1.3735 0.0096 C.ar 1 <0> -0.1178 3 C3 1.1845 2.0898 0.0020 C.ar 1 <0> -0.0987 4 C4 2.4029 1.4000 -0.0135 C.ar 1 <0> 0.0616 5 C5 2.4058 0.0069 -0.0205 C.ar 1 <0> 0.1674 6 C6 1.2063 -0.6879 -0.0127 C.ar 1 <0> -0.1912 7 N1 3.6193 -0.6908 -0.0350 N.pl3 1 <0> -0.8815 8 O1 3.5749 2.0849 -0.0210 O.3 1 <0> -0.4713 9 C7 1.1680 3.5638 0.0096 C.2 1 <0> 0.4877 10 O2 2.2133 4.1832 0.0030 O.co2 1 <0> -0.6160 11 H1 -0.9276 -0.5538 0.0080 H 1 <0> 0.1170 12 H2 -0.9593 1.9005 0.0169 H 1 <0> 0.1301 13 H3 1.2109 -1.7679 -0.0186 H 1 <0> 0.1142 14 H4 3.6209 -1.6608 -0.0395 H 1 <0> 0.3910 15 H5 4.4584 -0.2044 -0.0404 H 1 <0> 0.3973 16 H6 3.9062 2.2878 -0.9065 H 1 <0> 0.3734 17 O3 -0.0065 4.2243 0.0240 O.co2 1 <0> -0.7587 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 9 10 2 17 9 17 1 @MOLECULE ZINC00164836 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1031 2 C2 1.1696 2.0885 0.0021 C.ar 1 <0> -0.0925 3 C3 2.3784 1.4176 -0.0131 C.ar 1 <0> -0.0552 4 C4 2.4003 0.0299 -0.0207 C.ar 1 <0> 0.1250 5 C5 1.2079 -0.6803 -0.0132 C.ar 1 <0> -0.0552 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0925 7 Cl1 1.2305 -2.4162 -0.0233 Cl 1 <0> -0.0426 8 O1 3.5875 -0.6324 -0.0361 O.3 1 <0> -0.4752 9 Cl2 3.8674 2.3101 -0.0231 Cl 1 <0> -0.0426 10 H1 -0.9597 1.9045 0.0260 H 1 <0> 0.1465 11 H2 1.1519 3.1684 0.0077 H 1 <0> 0.1452 12 H3 -0.9261 -0.5562 0.0083 H 1 <0> 0.1452 13 H4 3.9397 -0.8288 0.8428 H 1 <0> 0.3968 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 8 13 1 @MOLECULE ZINC00388732 22 22 0 0 0 SMALL USER_CHARGES 2-amino-3-(1H-imidazol-4-yl)propan-1-ol @ATOM 1 C1 1.2882 -0.4032 -0.0124 C.2 1 <0> -0.0105 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0489 3 N1 -0.0161 1.3371 0.0094 N.2 1 <0> -0.5352 4 C3 1.2099 1.7842 0.0001 C.2 1 <0> 0.2237 5 N2 2.0548 0.7308 -0.0136 N.pl3 1 <0> -0.5615 6 H1 3.0539 0.7716 -0.0229 H 1 <0> 0.4419 7 C4 -1.2051 -0.9061 0.0087 C.3 1 <0> -0.0490 8 C5 -2.0973 -0.5554 1.2012 C.3 1 <0> 0.0478 9 H2 -1.5124 -0.6052 2.1196 H 1 <0> 0.1417 10 C6 -3.2570 -1.5502 1.2805 C.3 1 <0> 0.0516 11 O1 -4.0238 -1.2949 2.4589 O.3 1 <0> -0.5801 12 H3 1.6460 -1.4222 -0.0210 H 1 <0> 0.1857 13 H4 1.5006 2.8243 0.0029 H 1 <0> 0.2194 14 H5 -1.7652 -0.7704 -0.9165 H 1 <0> 0.1020 15 H6 -0.8825 -1.9442 0.0892 H 1 <0> 0.1237 16 H7 -3.8925 -1.4382 0.4020 H 1 <0> 0.0735 17 H8 -2.8627 -2.5658 1.3165 H 1 <0> 0.0945 18 H9 -4.7775 -1.8897 2.5743 H 1 <0> 0.4096 19 H10 -3.1751 0.8757 0.1870 H 1 <0> 0.4291 20 H11 -3.1690 1.0833 1.8371 H 1 <0> 0.4366 21 N3 -2.6069 0.8166 1.0304 N.4 1 <0> -0.6412 22 H12 -1.8138 1.4632 0.9461 H 1 <0> 0.4455 @BOND 1 1 5 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 13 1 9 5 6 1 10 7 8 1 11 7 14 1 12 7 15 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 1 17 10 16 1 18 10 17 1 19 11 18 1 20 19 21 1 21 20 21 1 22 21 22 1 @MOLECULE ZINC32839163 38 39 0 0 0 SMALL USER_CHARGES (2R,4S)-1-[(2S)-2-amino-3-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 5.7566 -2.5384 -1.4292 C.ar 1 <0> -0.1083 2 C2 4.6360 -3.3284 -1.6052 C.ar 1 <0> -0.1087 3 C3 3.3787 -2.7538 -1.6083 C.ar 1 <0> -0.1393 4 C4 3.2422 -1.3890 -1.4359 C.ar 1 <0> -0.1154 5 C5 4.3632 -0.5983 -1.2656 C.ar 1 <0> -0.1040 6 C6 5.6201 -1.1736 -1.2572 C.ar 1 <0> -0.1062 7 C7 1.8716 -0.7624 -1.4398 C.3 1 <0> -0.0962 8 C8 1.3172 -0.7397 -0.0139 C.3 1 <0> 0.0297 9 H1 2.0230 -0.2534 0.6755 H 1 <0> 0.1506 10 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5189 11 O1 -1.0399 -0.6247 0.0082 O.2 1 <0> -0.5151 12 N1 -0.0162 1.3436 0.0094 N.am 1 <0> -0.5661 13 C10 1.1700 2.2190 0.0028 C.3 1 <0> 0.0979 14 C11 0.6720 3.5570 -0.5983 C.3 1 <0> 0.0977 15 H2 1.3246 4.4294 -0.4464 H 1 <0> 0.0830 16 C12 -0.7562 3.6550 0.0002 C.3 1 <0> -0.1289 17 C13 -1.2224 2.1841 0.0190 C.3 1 <0> 0.0997 18 H3 -1.8439 1.9242 -0.8506 H 1 <0> 0.0869 19 C14 -2.0221 1.9187 1.2685 C.2 1 <0> 0.4616 20 O2 -1.6306 1.1095 2.0759 O.co2 1 <0> -0.6294 21 O3 -3.1693 2.5812 1.4845 O.co2 1 <0> -0.7491 22 O4 0.6260 3.4919 -2.0251 O.3 1 <0> -0.6070 23 N2 1.1135 -2.1171 0.4542 N.4 1 <0> -0.6699 24 H4 6.7388 -2.9875 -1.4264 H 1 <0> 0.1294 25 H5 4.7426 -4.3947 -1.7398 H 1 <0> 0.1300 26 H6 2.5032 -3.3710 -1.7458 H 1 <0> 0.1247 27 H7 4.2568 0.4686 -1.1353 H 1 <0> 0.1299 28 H8 6.4956 -0.5564 -1.1201 H 1 <0> 0.1308 29 H9 1.9399 0.2664 -1.8231 H 1 <0> 0.1238 30 H10 1.2015 -1.3501 -2.0845 H 1 <0> 0.1052 31 H11 1.5374 2.3463 1.0318 H 1 <0> 0.0918 32 H12 1.9585 1.7635 -0.6143 H 1 <0> 0.0806 33 H13 -0.7025 4.0956 1.0067 H 1 <0> 0.0880 34 H14 -1.3814 4.2897 -0.6450 H 1 <0> 0.0913 35 H15 0.2920 4.3649 -2.6050 H 1 <0> 0.4169 36 H16 0.7149 -2.1008 1.4793 H 1 <0> 0.4663 37 H17 2.0735 -2.6541 0.4425 H 1 <0> 0.4506 38 H18 0.3996 -2.6278 -0.2087 H 1 <0> 0.4584 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 12 am 21 12 17 1 22 12 13 1 23 13 14 1 24 13 31 1 25 13 32 1 26 14 15 1 27 14 16 1 28 14 22 1 29 16 17 1 30 16 33 1 31 16 34 1 32 17 18 1 33 17 19 1 34 19 20 2 35 19 21 1 36 22 35 1 37 23 36 1 38 23 37 1 39 23 38 1 @MOLECULE ZINC32839165 38 39 0 0 0 SMALL USER_CHARGES (2R,4S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 5.4409 -4.2611 -4.3959 C.ar 1 <0> -0.1094 2 C2 4.1113 -4.1268 -4.0426 C.ar 1 <0> -0.1067 3 C3 3.6511 -2.9304 -3.5252 C.ar 1 <0> -0.1050 4 C4 4.5204 -1.8682 -3.3616 C.ar 1 <0> -0.1140 5 C5 5.8488 -2.0007 -3.7203 C.ar 1 <0> -0.1390 6 C6 6.3102 -3.1987 -4.2328 C.ar 1 <0> -0.1090 7 C7 4.0186 -0.5637 -2.7979 C.3 1 <0> -0.0937 8 C8 4.1569 -0.5797 -1.2743 C.3 1 <0> 0.0299 9 H1 3.6660 -1.4649 -0.8436 H 1 <0> 0.1498 10 C9 3.5434 0.6718 -0.7011 C.2 1 <0> 0.5181 11 O1 4.2520 1.6023 -0.3800 O.2 1 <0> -0.5151 12 N1 2.2074 0.7570 -0.5453 N.am 1 <0> -0.5659 13 C10 1.2331 -0.2935 -0.8926 C.3 1 <0> 0.1007 14 C11 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0973 15 H2 -0.9351 -0.5022 -0.2869 H 1 <0> 0.0831 16 C12 -0.0190 1.5473 0.0105 C.3 1 <0> -0.1288 17 C13 1.4802 1.9134 -0.0018 C.3 1 <0> 0.0994 18 H3 1.8696 2.1396 1.0018 H 1 <0> 0.0863 19 C14 1.7062 3.1188 -0.8776 C.2 1 <0> 0.4596 20 O2 2.4147 3.0328 -1.8525 O.co2 1 <0> -0.6241 21 O3 1.1204 4.2879 -0.5746 O.co2 1 <0> -0.7506 22 O4 0.1941 -0.5210 1.3203 O.3 1 <0> -0.6079 23 N2 5.5794 -0.6379 -0.9123 N.4 1 <0> -0.6704 24 H4 5.8006 -5.1960 -4.7998 H 1 <0> 0.1289 25 H5 3.4321 -4.9567 -4.1704 H 1 <0> 0.1303 26 H6 2.6122 -2.8255 -3.2491 H 1 <0> 0.1297 27 H7 6.5271 -1.1693 -3.5965 H 1 <0> 0.1251 28 H8 7.3489 -3.3036 -4.5092 H 1 <0> 0.1297 29 H9 4.6106 0.2662 -3.2111 H 1 <0> 0.1098 30 H10 2.9609 -0.4299 -3.0687 H 1 <0> 0.1220 31 H11 0.9849 -0.2243 -1.9620 H 1 <0> 0.0917 32 H12 1.6678 -1.2814 -0.6803 H 1 <0> 0.0797 33 H13 -0.5510 1.9116 -0.8807 H 1 <0> 0.0885 34 H14 -0.5339 1.9021 0.9155 H 1 <0> 0.0909 35 H15 -0.5921 -0.3970 2.0796 H 1 <0> 0.4168 36 H16 5.6788 -0.6494 0.1831 H 1 <0> 0.4590 37 H17 6.0974 0.2435 -1.3183 H 1 <0> 0.4619 38 H18 6.0271 -1.5514 -1.3307 H 1 <0> 0.4516 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 12 am 21 12 17 1 22 12 13 1 23 13 14 1 24 13 31 1 25 13 32 1 26 14 15 1 27 14 16 1 28 14 22 1 29 16 17 1 30 16 33 1 31 16 34 1 32 17 18 1 33 17 19 1 34 19 20 2 35 19 21 1 36 22 35 1 37 23 36 1 38 23 37 1 39 23 38 1 @MOLECULE ZINC06037146 21 21 0 0 0 SMALL USER_CHARGES (1R)-1-phenylethanamine @ATOM 1 C1 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.1813 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0873 3 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.1461 4 C3 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1475 5 C4 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1228 6 C5 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1052 7 C6 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.0911 8 C7 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1053 9 C8 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0894 10 H2 -1.1950 -0.1768 1.7847 H 1 <0> 0.0824 11 H3 -0.2131 -1.6149 1.4161 H 1 <0> 0.0858 12 H4 0.5606 -0.1546 2.0772 H 1 <0> 0.1072 13 H5 -2.1527 1.6249 0.0211 H 1 <0> 0.1200 14 H6 -2.1860 4.0870 0.0436 H 1 <0> 0.1359 15 H7 -0.0705 5.3471 0.0318 H 1 <0> 0.1367 16 H8 2.0784 4.1450 0.0052 H 1 <0> 0.1378 17 H9 2.1118 1.6830 -0.0087 H 1 <0> 0.1343 18 H10 -1.9677 -0.1938 -0.5656 H 1 <0> 0.4327 19 H11 -0.8962 -0.2264 -1.8370 H 1 <0> 0.4398 20 N1 -1.0575 -0.5283 -0.8776 N.4 1 <0> -0.6454 21 H12 -1.0479 -1.5544 -0.8431 H 1 <0> 0.4420 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 15 1 16 8 9 ar 17 8 16 1 18 9 17 1 19 18 20 1 20 19 20 1 21 20 21 1 @MOLECULE ZINC32839166 38 39 0 0 0 SMALL USER_CHARGES (2R,4R)-1-[(2S)-2-amino-3-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.2377 3.1328 0.0294 C.ar 1 <0> -0.1074 2 C2 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1089 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1388 4 C4 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1173 5 C5 1.1563 3.1654 0.0081 C.ar 1 <0> -0.1041 6 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1057 7 C7 2.4902 1.0476 -0.0156 C.3 1 <0> -0.0955 8 C8 2.9217 0.8059 -1.4635 C.3 1 <0> 0.0285 9 H1 2.9352 1.7471 -2.0327 H 1 <0> 0.1524 10 C9 4.2929 0.1808 -1.4813 C.2 1 <0> 0.5202 11 O1 4.4119 -1.0155 -1.6415 O.2 1 <0> -0.5114 12 N1 5.3868 0.9512 -1.3193 N.am 1 <0> -0.5706 13 C10 5.3874 2.4123 -1.1228 C.3 1 <0> 0.1005 14 C11 6.7218 2.7111 -0.3903 C.3 1 <0> 0.1010 15 H2 6.6912 2.6866 0.7090 H 1 <0> 0.0759 16 C12 7.6818 1.7013 -1.0730 C.3 1 <0> -0.1306 17 C13 6.7776 0.4745 -1.3155 C.3 1 <0> 0.0924 18 H3 6.8886 -0.2944 -0.5367 H 1 <0> 0.0899 19 C14 7.1086 -0.1512 -2.6459 C.2 1 <0> 0.4630 20 O2 6.2718 -0.1983 -3.5162 O.co2 1 <0> -0.6284 21 O3 8.3330 -0.6561 -2.8641 O.co2 1 <0> -0.7478 22 O4 7.1422 4.0565 -0.6250 O.3 1 <0> -0.6048 23 N2 1.9636 -0.0965 -2.1159 N.4 1 <0> -0.6699 24 H4 -2.1802 3.6600 0.0410 H 1 <0> 0.1296 25 H5 -2.1469 1.1980 0.0188 H 1 <0> 0.1302 26 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1249 27 H7 2.0841 3.7181 0.0025 H 1 <0> 0.1304 28 H8 -0.0647 4.9201 0.0283 H 1 <0> 0.1313 29 H9 3.2535 1.6499 0.4988 H 1 <0> 0.1204 30 H10 2.3767 0.0822 0.4992 H 1 <0> 0.1065 31 H11 5.3372 2.9138 -2.1006 H 1 <0> 0.0878 32 H12 4.5157 2.7012 -0.5173 H 1 <0> 0.0783 33 H13 8.0660 2.1353 -2.0079 H 1 <0> 0.0920 34 H14 8.5223 1.4809 -0.3985 H 1 <0> 0.0893 35 H15 8.0741 4.4281 -0.1740 H 1 <0> 0.4203 36 H16 2.2739 -0.2702 -3.1568 H 1 <0> 0.4671 37 H17 0.9628 0.3598 -2.1029 H 1 <0> 0.4512 38 H18 1.9367 -1.0548 -1.5765 H 1 <0> 0.4584 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 12 am 21 12 17 1 22 12 13 1 23 13 14 1 24 13 31 1 25 13 32 1 26 14 15 1 27 14 16 1 28 14 22 1 29 16 17 1 30 16 33 1 31 16 34 1 32 17 18 1 33 17 19 1 34 19 20 2 35 19 21 1 36 22 35 1 37 23 36 1 38 23 37 1 39 23 38 1 @MOLECULE ZINC13650343 26 26 0 0 0 SMALL USER_CHARGES 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one @ATOM 1 C1 -4.1878 -0.1428 -1.0868 C.3 1 <0> -0.1436 2 C2 -3.2165 1.0239 -1.2773 C.3 1 <0> -0.1265 3 C3 -3.9937 2.2695 -1.7079 C.3 1 <0> -0.1412 4 C4 -2.5032 1.3008 0.0210 C.2 1 <0> 0.4212 5 O1 -3.0405 1.0370 1.0769 O.2 1 <0> -0.4314 6 C5 -1.1645 1.8868 0.0086 C.ar 1 <0> -0.2204 7 C6 -0.0330 1.0650 -0.1522 C.ar 1 <0> 0.1725 8 C7 1.2284 1.6293 -0.1682 C.ar 1 <0> -0.1815 9 C8 1.3821 3.0023 -0.0210 C.ar 1 <0> 0.1582 10 C9 0.2718 3.8212 0.1441 C.ar 1 <0> -0.1802 11 C10 -0.9979 3.2759 0.1633 C.ar 1 <0> 0.1735 12 O2 -2.0801 4.0771 0.3245 O.3 1 <0> -0.4853 13 O3 2.6246 3.5470 -0.0380 O.3 1 <0> -0.4915 14 O4 -0.1806 -0.2753 -0.2966 O.3 1 <0> -0.4902 15 H1 -4.9176 0.1137 -0.3188 H 1 <0> 0.0664 16 H2 -4.7038 -0.3430 -2.0259 H 1 <0> 0.0666 17 H3 -3.6341 -1.0301 -0.7801 H 1 <0> 0.0595 18 H4 -2.5470 0.7886 -1.9819 H 1 <0> 0.0892 19 H5 -4.5097 2.0693 -2.6469 H 1 <0> 0.0741 20 H6 -4.7234 2.5259 -0.9399 H 1 <0> 0.0662 21 H7 -3.3017 3.1007 -1.8436 H 1 <0> 0.0541 22 H8 2.0975 1.0011 -0.2960 H 1 <0> 0.1463 23 H9 0.4015 4.8873 0.2581 H 1 <0> 0.1465 24 H10 -2.4502 4.4097 -0.5047 H 1 <0> 0.3955 25 H11 2.9288 3.8051 -0.9189 H 1 <0> 0.3998 26 H12 -0.1673 -0.7646 0.5374 H 1 <0> 0.4019 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 18 1 8 3 19 1 9 3 20 1 10 3 21 1 11 4 5 2 12 4 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 14 1 17 8 9 ar 18 8 22 1 19 9 10 ar 20 9 13 1 21 10 11 ar 22 10 23 1 23 11 12 1 24 12 24 1 25 13 25 1 26 14 26 1 @MOLECULE ZINC32839168 38 39 0 0 0 SMALL USER_CHARGES (2R,4R)-1-[(2R)-2-amino-3-phenyl-propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1092 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1092 3 C3 -1.2377 3.1328 0.0294 C.ar 1 <0> -0.1394 4 C4 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1140 5 C5 1.1563 3.1654 0.0081 C.ar 1 <0> -0.1047 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1064 7 C7 -0.0705 5.3471 0.0307 C.3 1 <0> -0.0946 8 C8 -0.0901 5.8648 -1.4089 C.3 1 <0> 0.0301 9 H1 0.7389 5.4376 -1.9923 H 1 <0> 0.1502 10 C9 0.0133 7.3682 -1.4035 C.2 1 <0> 0.5187 11 O1 -0.9832 8.0452 -1.5441 O.2 1 <0> -0.5116 12 N1 1.2132 7.9606 -1.2424 N.am 1 <0> -0.5703 13 C10 2.4980 7.2622 -1.0557 C.3 1 <0> 0.1025 14 C11 3.5705 8.2742 -1.5375 C.3 1 <0> 0.1007 15 H2 3.8408 8.2286 -2.6028 H 1 <0> 0.0754 16 C12 2.9753 9.6169 -1.0371 C.3 1 <0> -0.1305 17 C13 1.4566 9.4103 -1.2175 C.3 1 <0> 0.0922 18 H3 1.0767 9.8514 -2.1508 H 1 <0> 0.0893 19 C14 0.7138 10.0350 -0.0646 C.2 1 <0> 0.4610 20 O2 0.0453 9.3451 0.6682 O.co2 1 <0> -0.6232 21 O3 0.7949 11.3578 0.1482 O.co2 1 <0> -0.7494 22 O4 4.8326 8.0120 -0.9209 O.3 1 <0> -0.6048 23 N2 -1.3457 5.4627 -2.0569 N.4 1 <0> -0.6708 24 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1289 25 H5 -2.1469 1.1980 0.0187 H 1 <0> 0.1297 26 H6 -2.1802 3.6600 0.0409 H 1 <0> 0.1250 27 H7 2.0842 3.7181 0.0025 H 1 <0> 0.1305 28 H8 2.1175 1.2560 -0.0111 H 1 <0> 0.1305 29 H9 -0.9689 5.6987 0.5591 H 1 <0> 0.1101 30 H10 0.8271 5.7231 0.5434 H 1 <0> 0.1232 31 H11 2.6255 7.0069 0.0066 H 1 <0> 0.0880 32 H12 2.5057 6.3415 -1.6576 H 1 <0> 0.0775 33 H13 3.2591 9.7747 0.0139 H 1 <0> 0.0921 34 H14 3.3660 10.4423 -1.6503 H 1 <0> 0.0890 35 H15 5.7019 8.6431 -1.1574 H 1 <0> 0.4203 36 H16 -1.3597 5.8349 -3.0919 H 1 <0> 0.4585 37 H17 -2.1963 5.8868 -1.5031 H 1 <0> 0.4624 38 H18 -1.4212 4.3653 -2.0608 H 1 <0> 0.4524 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 12 am 21 12 17 1 22 12 13 1 23 13 14 1 24 13 31 1 25 13 32 1 26 14 15 1 27 14 16 1 28 14 22 1 29 16 17 1 30 16 33 1 31 16 34 1 32 17 18 1 33 17 19 1 34 19 20 2 35 19 21 1 36 22 35 1 37 23 36 1 38 23 37 1 39 23 38 1 @MOLECULE ZINC35465271 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.ar 1 <0> -0.0530 2 C2 1.1668 2.0970 0.0022 C.ar 1 <0> -0.1619 3 C3 2.3803 1.4181 -0.0135 C.ar 1 <0> 0.1074 4 C4 2.4040 0.0278 -0.0217 C.ar 1 <0> -0.1989 5 C5 1.2254 -0.6827 -0.0142 C.ar 1 <0> -0.0492 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1618 7 C7 -1.2616 -0.7598 0.0105 C.2 1 <0> 0.5221 8 O1 -2.3302 -0.1645 0.0243 O.co2 1 <0> -0.6900 9 O2 -1.2429 -1.9830 0.0038 O.co2 1 <0> -0.6897 10 O3 3.5446 2.1144 -0.0213 O.3 1 <0> -0.2990 11 C8 4.7548 1.3547 -0.0374 C.3 1 <0> 0.2256 12 H1 4.7192 0.5977 0.7461 H 1 <0> 0.0658 13 C9 5.9454 2.2857 0.2058 C.3 1 <0> 0.0672 14 H2 5.8581 2.7383 1.1936 H 1 <0> 0.0709 15 C10 7.2423 1.4745 0.1273 C.3 1 <0> 0.0793 16 H3 7.2521 0.7250 0.9186 H 1 <0> 0.0797 17 C11 7.3160 0.7808 -1.2364 C.3 1 <0> 0.0924 18 H4 8.2088 0.1571 -1.2801 H 1 <0> 0.0722 19 C12 6.0724 -0.0922 -1.4240 C.3 1 <0> 0.1088 20 H5 6.0542 -0.8681 -0.6587 H 1 <0> 0.0795 21 O4 4.9010 0.7183 -1.3085 O.3 1 <0> -0.3575 22 C13 6.1092 -0.7419 -2.8086 C.3 1 <0> 0.0907 23 O5 5.0106 -1.6463 -2.9398 O.3 1 <0> -0.5626 24 O6 7.3702 1.7653 -2.2707 O.3 1 <0> -0.5271 25 O7 8.3627 2.3480 0.2823 O.3 1 <0> -0.5488 26 O8 5.9610 3.3110 -0.7895 O.3 1 <0> -0.5248 27 H6 -0.9589 1.9228 0.0260 H 1 <0> 0.1340 28 H7 1.1531 3.1769 0.0081 H 1 <0> 0.1219 29 H8 3.3488 -0.4952 -0.0342 H 1 <0> 0.1186 30 H9 1.2447 -1.7625 -0.0213 H 1 <0> 0.1287 31 H10 6.0374 0.0304 -3.5744 H 1 <0> 0.0677 32 H11 7.0452 -1.2873 -2.9293 H 1 <0> 0.0602 33 H12 4.9708 -2.0955 -3.7952 H 1 <0> 0.3823 34 H13 8.1325 2.3573 -2.2107 H 1 <0> 0.3816 35 H14 8.3759 2.8252 1.1232 H 1 <0> 0.3851 36 H15 5.1661 3.8616 -0.7995 H 1 <0> 0.3828 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC06036847 24 24 0 0 0 SMALL USER_CHARGES (2R)-1-phenylpropan-2-amine @ATOM 1 C1 -4.3194 0.0384 1.4672 C.3 1 <0> -0.1825 2 C2 -2.9450 0.7107 1.4624 C.3 1 <0> 0.0370 3 H1 -2.9998 1.6534 2.0069 H 1 <0> 0.1402 4 C3 -2.5137 0.9795 0.0193 C.3 1 <0> -0.1012 5 C4 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1297 6 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1432 7 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1076 8 C7 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1042 9 C8 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1051 10 C9 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1060 11 H2 -4.2646 -0.9043 0.9227 H 1 <0> 0.0828 12 H3 -4.6267 -0.1531 2.4953 H 1 <0> 0.0840 13 H4 -5.0461 0.6937 0.9868 H 1 <0> 0.1076 14 H5 -3.2837 1.5610 -0.4877 H 1 <0> 0.1197 15 H6 -2.3729 0.0317 -0.5003 H 1 <0> 0.0980 16 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1217 17 H8 2.1175 1.2560 -0.0115 H 1 <0> 0.1319 18 H9 2.0841 3.7181 0.0014 H 1 <0> 0.1325 19 H10 -0.0647 4.9201 0.0276 H 1 <0> 0.1329 20 H11 -2.1802 3.6600 0.0410 H 1 <0> 0.1296 21 H12 -2.2284 -0.3651 3.0648 H 1 <0> 0.4378 22 H13 -1.8491 -1.0276 1.5872 H 1 <0> 0.4335 23 N1 -1.9451 -0.1577 2.1085 N.4 1 <0> -0.6473 24 H14 -1.0390 0.3249 2.1247 H 1 <0> 0.4376 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 16 1 15 7 8 ar 16 7 17 1 17 8 9 ar 18 8 18 1 19 9 10 ar 20 9 19 1 21 10 20 1 22 21 23 1 23 22 23 1 24 23 24 1 @MOLECULE ZINC03871838 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6781 3.5053 0.2498 C.3 1 <0> -0.1552 2 C2 -1.0703 2.1013 0.2319 C.3 1 <0> -0.1250 3 C3 -2.1911 1.0610 0.1805 C.3 1 <0> -0.1203 4 C4 -1.5834 -0.3430 0.1626 C.3 1 <0> -0.1217 5 C5 -2.7042 -1.3832 0.1112 C.3 1 <0> 0.0735 6 H1 -3.3509 -1.1786 -0.7421 H 1 <0> 0.1246 7 C6 -2.1063 -2.7593 -0.0302 C.2 1 <0> 0.3277 8 O1 -2.3145 -3.5977 0.8135 O.2 1 <0> -0.4397 9 N1 -3.4894 -1.3165 1.3462 N.am 1 <0> -0.7089 10 C7 -4.7711 -1.7332 1.3532 C.2 1 <0> 0.5234 11 O2 -5.2924 -2.1083 0.3244 O.2 1 <0> -0.5300 12 C8 -5.5565 -1.7329 2.6393 C.3 1 <0> 0.1470 13 H2 -5.4265 -0.7757 3.1443 H 1 <0> 0.1175 14 C9 -5.0535 -2.8594 3.5443 C.3 1 <0> -0.1221 15 C10 -3.5824 -2.6183 3.8889 C.3 1 <0> -0.1125 16 C11 -3.4600 -1.3591 4.7495 C.3 1 <0> -0.1571 17 C12 -3.0363 -3.8199 4.6627 C.3 1 <0> -0.1413 18 N2 -6.9764 -1.9407 2.3445 N.am 1 <0> -0.6956 19 C13 -7.9128 -1.5561 3.2344 C.2 1 <0> 0.6539 20 O3 -7.5857 -0.9574 4.2398 O.2 1 <0> -0.5679 21 O4 -9.2104 -1.8355 3.0092 O.3 1 <0> -0.3562 22 C14 -10.1486 -1.3982 3.9944 C.3 1 <0> 0.1287 23 C15 -11.5401 -1.7969 3.5750 C.ar 1 <0> -0.1015 24 C16 -12.2996 -0.9418 2.7985 C.ar 1 <0> -0.0932 25 C17 -13.5759 -1.3075 2.4138 C.ar 1 <0> -0.1233 26 C18 -14.0926 -2.5285 2.8052 C.ar 1 <0> -0.1071 27 C19 -13.3328 -3.3839 3.5809 C.ar 1 <0> -0.1233 28 C20 -12.0548 -3.0200 3.9620 C.ar 1 <0> -0.0931 29 H3 -0.8796 4.2464 0.2865 H 1 <0> 0.0553 30 H4 -2.2722 3.6556 -0.6516 H 1 <0> 0.0544 31 H5 -2.3154 3.6142 1.1274 H 1 <0> 0.0539 32 H6 -0.4330 1.9924 -0.6456 H 1 <0> 0.0638 33 H7 -0.4762 1.9510 1.1333 H 1 <0> 0.0624 34 H8 -2.8284 1.1699 1.0580 H 1 <0> 0.0644 35 H9 -2.7852 1.2113 -0.7209 H 1 <0> 0.0680 36 H10 -0.9461 -0.4519 -0.7149 H 1 <0> 0.0914 37 H11 -0.9893 -0.4932 1.0640 H 1 <0> 0.0752 38 H12 -1.4915 -2.9956 -0.8861 H 1 <0> 0.1064 39 H13 -3.0868 -0.9724 2.1589 H 1 <0> 0.4084 40 H14 -5.6428 -2.8796 4.4610 H 1 <0> 0.0848 41 H15 -5.1537 -3.8134 3.0267 H 1 <0> 0.0752 42 H16 -3.0107 -2.4875 2.9702 H 1 <0> 0.0884 43 H17 -2.4070 -1.1451 4.9324 H 1 <0> 0.0592 44 H18 -3.9167 -0.5174 4.2289 H 1 <0> 0.0529 45 H19 -3.9690 -1.5179 5.7001 H 1 <0> 0.0633 46 H20 -3.1235 -4.7169 4.0497 H 1 <0> 0.0564 47 H21 -1.9883 -3.6481 4.9082 H 1 <0> 0.0566 48 H22 -3.6080 -3.9507 5.5815 H 1 <0> 0.0545 49 H23 -7.2427 -2.3549 1.5088 H 1 <0> 0.4178 50 H24 -9.9114 -1.8605 4.9526 H 1 <0> 0.0792 51 H25 -10.0949 -0.3138 4.0911 H 1 <0> 0.0790 52 H26 -11.8959 0.0121 2.4928 H 1 <0> 0.1248 53 H27 -14.1696 -0.6392 1.8078 H 1 <0> 0.1264 54 H28 -15.0901 -2.8139 2.5052 H 1 <0> 0.1253 55 H29 -13.7366 -4.3377 3.8869 H 1 <0> 0.1264 56 H30 -11.4597 -3.6899 4.5650 H 1 <0> 0.1249 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 38 1 19 9 10 am 20 9 39 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 18 1 26 14 15 1 27 14 40 1 28 14 41 1 29 15 16 1 30 15 17 1 31 15 42 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 46 1 36 17 47 1 37 17 48 1 38 18 19 am 39 18 49 1 40 19 20 2 41 19 21 1 42 21 22 1 43 22 23 1 44 22 50 1 45 22 51 1 46 23 28 ar 47 23 24 ar 48 24 25 ar 49 24 52 1 50 25 26 ar 51 25 53 1 52 26 27 ar 53 26 54 1 54 27 28 ar 55 27 55 1 56 28 56 1 @MOLECULE ZINC35465273 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.ar 1 <0> -0.0552 2 C2 1.1668 2.0970 0.0022 C.ar 1 <0> -0.1638 3 C3 2.3803 1.4181 -0.0135 C.ar 1 <0> 0.1049 4 C4 2.4040 0.0278 -0.0217 C.ar 1 <0> -0.1953 5 C5 1.2254 -0.6827 -0.0142 C.ar 1 <0> -0.0493 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1603 7 C7 -1.2616 -0.7598 0.0105 C.2 1 <0> 0.5216 8 O1 -2.3302 -0.1645 0.0243 O.co2 1 <0> -0.6907 9 O2 -1.2429 -1.9830 0.0038 O.co2 1 <0> -0.6896 10 O3 3.5446 2.1144 -0.0213 O.3 1 <0> -0.3356 11 C8 4.7548 1.3547 -0.0374 C.3 1 <0> 0.2150 12 H1 4.7408 0.6667 -0.8828 H 1 <0> 0.1111 13 C9 5.9504 2.3016 -0.1695 C.3 1 <0> 0.0684 14 H2 5.8432 2.8996 -1.0745 H 1 <0> 0.0742 15 C10 5.9976 3.2252 1.0517 C.3 1 <0> 0.0821 16 H3 5.0991 3.8418 1.0775 H 1 <0> 0.0868 17 C11 6.0697 2.3713 2.3214 C.3 1 <0> 0.0952 18 H4 6.0478 3.0192 3.1977 H 1 <0> 0.0694 19 C12 4.8694 1.4217 2.3572 C.3 1 <0> 0.1030 20 H5 3.9478 2.0021 2.4008 H 1 <0> 0.0860 21 O4 4.8680 0.6129 1.1788 O.3 1 <0> -0.3483 22 C13 4.9659 0.5238 3.5923 C.3 1 <0> 0.0908 23 O5 3.7892 -0.2812 3.6890 O.3 1 <0> -0.5589 24 O6 7.2806 1.6126 2.3185 O.3 1 <0> -0.5320 25 O7 7.1513 4.0646 0.9719 O.3 1 <0> -0.5552 26 O8 7.1573 1.5399 -0.2405 O.3 1 <0> -0.5188 27 H6 -0.9589 1.9228 0.0260 H 1 <0> 0.1324 28 H7 1.1531 3.1769 0.0081 H 1 <0> 0.1194 29 H8 3.3488 -0.4952 -0.0342 H 1 <0> 0.1246 30 H9 1.2447 -1.7625 -0.0213 H 1 <0> 0.1278 31 H10 5.8408 -0.1205 3.5057 H 1 <0> 0.0643 32 H11 5.0572 1.1425 4.4850 H 1 <0> 0.0572 33 H12 3.7816 -0.8767 4.4509 H 1 <0> 0.3798 34 H13 8.0827 2.1520 2.2920 H 1 <0> 0.3802 35 H14 7.1735 4.6291 0.1870 H 1 <0> 0.3833 36 H15 7.1935 0.9292 -0.9894 H 1 <0> 0.3756 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC35465276 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.ar 1 <0> -0.0531 2 C2 1.1668 2.0970 0.0022 C.ar 1 <0> -0.1617 3 C3 2.3803 1.4181 -0.0135 C.ar 1 <0> 0.1064 4 C4 2.4040 0.0278 -0.0217 C.ar 1 <0> -0.1982 5 C5 1.2254 -0.6827 -0.0142 C.ar 1 <0> -0.0493 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1614 7 C7 -1.2616 -0.7598 0.0105 C.2 1 <0> 0.5221 8 O1 -2.3302 -0.1645 0.0243 O.co2 1 <0> -0.6899 9 O2 -1.2429 -1.9830 0.0038 O.co2 1 <0> -0.6896 10 O3 3.5446 2.1144 -0.0213 O.3 1 <0> -0.2999 11 C8 4.7548 1.3547 -0.0374 C.3 1 <0> 0.2290 12 H1 4.7192 0.5977 0.7461 H 1 <0> 0.0700 13 C9 5.9454 2.2857 0.2058 C.3 1 <0> 0.0634 14 H2 5.9579 3.0671 -0.5541 H 1 <0> 0.0897 15 C10 7.2423 1.4745 0.1273 C.3 1 <0> 0.0861 16 H3 7.2521 0.7250 0.9186 H 1 <0> 0.0761 17 C11 7.3160 0.7808 -1.2364 C.3 1 <0> 0.0889 18 H4 8.2088 0.1571 -1.2801 H 1 <0> 0.0844 19 C12 6.0724 -0.0922 -1.4240 C.3 1 <0> 0.1062 20 H5 6.0542 -0.8681 -0.6587 H 1 <0> 0.0852 21 O4 4.9010 0.7183 -1.3085 O.3 1 <0> -0.3633 22 C13 6.1092 -0.7419 -2.8086 C.3 1 <0> 0.0903 23 O5 5.0106 -1.6463 -2.9398 O.3 1 <0> -0.5616 24 O6 7.3702 1.7653 -2.2707 O.3 1 <0> -0.5442 25 O7 8.3627 2.3480 0.2823 O.3 1 <0> -0.5567 26 O8 5.8301 2.8802 1.5002 O.3 1 <0> -0.5612 27 H6 -0.9589 1.9228 0.0260 H 1 <0> 0.1341 28 H7 1.1531 3.1769 0.0081 H 1 <0> 0.1220 29 H8 3.3488 -0.4952 -0.0342 H 1 <0> 0.1185 30 H9 1.2447 -1.7625 -0.0213 H 1 <0> 0.1289 31 H10 6.0374 0.0304 -3.5744 H 1 <0> 0.0675 32 H11 7.0452 -1.2873 -2.9293 H 1 <0> 0.0622 33 H12 4.9708 -2.0955 -3.7952 H 1 <0> 0.3832 34 H13 8.1325 2.3573 -2.2107 H 1 <0> 0.3859 35 H14 8.3759 2.8252 1.1232 H 1 <0> 0.3941 36 H15 5.0278 3.4061 1.6214 H 1 <0> 0.3958 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC22056016 28 29 0 0 0 SMALL USER_CHARGES 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1409 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0838 3 H1 -0.8161 2.6739 1.2028 H 1 <0> 0.0910 4 C3 0.0020 1.0787 2.5324 C.3 1 <0> 0.1060 5 H2 0.7721 1.7620 2.9198 H 1 <0> 0.0831 6 C4 -1.1393 0.7647 3.5255 C.3 1 <0> 0.0533 7 H3 -1.0481 1.2612 4.5028 H 1 <0> 0.0815 8 C5 -2.4246 1.1127 2.7425 C.3 1 <0> 0.2757 9 H4 -2.8440 2.1091 2.9457 H 1 <0> 0.1151 10 O1 -2.0505 1.0032 1.3518 O.3 1 <0> -0.3517 11 N1 -3.4905 0.1601 3.0627 N.am 1 <0> -0.5397 12 C6 -4.6160 0.5943 3.7086 C.2 1 <0> 0.1688 13 C7 -5.5986 -0.2837 4.0033 C.2 1 <0> -0.2904 14 C8 -5.4419 -1.6418 3.6356 C.2 1 <0> 0.5496 15 O2 -6.3142 -2.4523 3.8911 O.2 1 <0> -0.5192 16 N2 -4.3176 -2.0298 3.0002 N.am 1 <0> -0.6782 17 H5 -4.1835 -3.0833 2.7136 H 1 <0> 0.4592 18 C9 -3.3561 -1.1324 2.7141 C.2 1 <0> 0.6815 19 O3 -2.3497 -1.4959 2.1367 O.2 1 <0> -0.4768 20 O4 -1.1280 -0.6196 3.8797 O.3 1 <0> -0.5514 21 O5 0.7554 -0.1003 2.2422 O.3 1 <0> -0.5656 22 H6 0.9911 1.5330 -0.0419 H 1 <0> 0.0728 23 H7 -0.5897 1.3798 -0.8811 H 1 <0> 0.0604 24 H8 0.0754 -0.0101 0.0420 H 1 <0> 0.0797 25 H9 -4.7178 1.6342 3.9816 H 1 <0> 0.1766 26 H10 -6.4919 0.0457 4.5130 H 1 <0> 0.1718 27 H11 -1.8777 -1.0139 4.5814 H 1 <0> 0.3929 28 H12 1.3387 -0.5896 3.0362 H 1 <0> 0.4115 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 18 am 18 11 12 1 19 12 13 2 20 12 25 1 21 13 14 1 22 13 26 1 23 14 15 2 24 14 16 am 25 16 17 1 26 16 18 am 27 18 19 2 28 20 27 1 29 21 28 1 @MOLECULE ZINC03861263 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3599 0.0095 C.2 1 <0> 0.1780 2 N1 1.2021 1.8103 0.0003 N.2 1 <0> -0.4386 3 C2 2.0678 0.7603 -0.0136 C.2 1 <0> -0.1631 4 C3 1.3071 -0.4000 -0.0126 C.2 1 <0> 0.3672 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5980 6 N3 1.7776 -1.6974 -0.0247 N.pl3 1 <0> -0.8325 7 C4 3.5304 0.8402 -0.0276 C.2 1 <0> 0.6175 8 O1 4.1956 -0.1792 -0.0398 O.2 1 <0> -0.5698 9 N4 4.1396 2.0424 -0.0269 N.am 1 <0> -0.8432 10 H1 -0.9067 1.9711 0.0254 H 1 <0> 0.2160 11 H2 2.7326 -1.8669 -0.0353 H 1 <0> 0.4322 12 H3 1.1533 -2.4398 -0.0227 H 1 <0> 0.3997 13 H4 3.6095 2.8548 -0.0171 H 1 <0> 0.4087 14 H5 5.1081 2.0954 -0.0361 H 1 <0> 0.4022 15 H6 -0.7731 -0.5872 0.0063 H 1 <0> 0.4237 @BOND 1 1 5 1 2 1 2 2 3 1 10 1 4 2 3 1 5 3 4 2 6 3 7 1 7 4 5 1 8 4 6 1 9 5 15 1 10 6 11 1 11 6 12 1 12 7 8 2 13 7 9 am 14 9 13 1 15 9 14 1 @MOLECULE ZINC03079340 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1266 1.1662 0.4240 C.3 1 <0> -0.0524 2 N1 0.0837 -0.2669 0.1042 N.4 1 <0> -0.2649 3 C2 0.9269 -1.0059 1.0534 C.3 1 <0> -0.0525 4 C3 -1.3006 -0.7489 0.2007 C.3 1 <0> -0.0443 5 C4 0.5820 -0.4790 -1.2614 C.3 1 <0> -0.0481 6 C5 2.0496 -0.0538 -1.3406 C.3 1 <0> 0.1102 7 H1 2.6162 -0.5561 -0.5564 H 1 <0> 0.1215 8 C6 2.6190 -0.4388 -2.7075 C.3 1 <0> -0.2183 9 C7 4.0941 -0.1321 -2.7416 C.2 1 <0> 0.4912 10 O1 4.6394 0.3497 -1.7633 O.co2 1 <0> -0.6798 11 O2 4.7422 -0.3658 -3.7475 O.co2 1 <0> -0.6897 12 O3 2.1457 1.3612 -1.1658 O.3 1 <0> -0.5345 13 H2 1.1637 1.4825 0.5363 H 1 <0> 0.1494 14 H3 -0.3407 1.7325 -0.3816 H 1 <0> 0.1125 15 H4 -0.4112 1.3470 1.3547 H 1 <0> 0.1086 16 H5 0.5572 -0.8486 2.0666 H 1 <0> 0.1183 17 H6 0.8950 -2.0693 0.8160 H 1 <0> 0.1180 18 H7 1.9540 -0.6483 0.9817 H 1 <0> 0.1317 19 H8 -1.9262 -0.2006 -0.5036 H 1 <0> 0.1162 20 H9 -1.3324 -1.8123 -0.0366 H 1 <0> 0.1165 21 H10 -1.6703 -0.5915 1.2140 H 1 <0> 0.1173 22 H11 0.4949 -1.5342 -1.5201 H 1 <0> 0.1311 23 H12 -0.0068 0.1160 -1.9595 H 1 <0> 0.1250 24 H13 2.4654 -1.5043 -2.8781 H 1 <0> 0.0744 25 H14 2.1114 0.1308 -3.4860 H 1 <0> 0.0707 26 H15 1.6641 1.8731 -1.8300 H 1 <0> 0.3719 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 19 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 8 1 19 6 12 1 20 8 9 1 21 8 24 1 22 8 25 1 23 9 10 2 24 9 11 1 25 12 26 1 @MOLECULE ZINC35465279 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.ar 1 <0> -0.0548 2 C2 1.1668 2.0970 0.0022 C.ar 1 <0> -0.1635 3 C3 2.3803 1.4181 -0.0135 C.ar 1 <0> 0.1042 4 C4 2.4040 0.0278 -0.0217 C.ar 1 <0> -0.1976 5 C5 1.2254 -0.6827 -0.0142 C.ar 1 <0> -0.0494 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1614 7 C7 -1.2616 -0.7598 0.0105 C.2 1 <0> 0.5218 8 O1 -2.3302 -0.1645 0.0243 O.co2 1 <0> -0.6909 9 O2 -1.2429 -1.9830 0.0038 O.co2 1 <0> -0.6902 10 O3 3.5446 2.1144 -0.0213 O.3 1 <0> -0.3248 11 C8 4.7548 1.3547 -0.0374 C.3 1 <0> 0.2161 12 H1 4.7408 0.6667 -0.8828 H 1 <0> 0.1115 13 C9 5.9504 2.3016 -0.1695 C.3 1 <0> 0.0677 14 H2 6.8711 1.7206 -0.2225 H 1 <0> 0.0959 15 C10 5.9976 3.2252 1.0517 C.3 1 <0> 0.0843 16 H3 5.0991 3.8418 1.0775 H 1 <0> 0.0830 17 C11 6.0697 2.3713 2.3214 C.3 1 <0> 0.0923 18 H4 6.0478 3.0192 3.1977 H 1 <0> 0.0809 19 C12 4.8694 1.4217 2.3572 C.3 1 <0> 0.1002 20 H5 3.9478 2.0021 2.4008 H 1 <0> 0.0911 21 O4 4.8680 0.6129 1.1788 O.3 1 <0> -0.3538 22 C13 4.9659 0.5238 3.5923 C.3 1 <0> 0.0906 23 O5 3.7892 -0.2812 3.6890 O.3 1 <0> -0.5578 24 O6 7.2806 1.6126 2.3185 O.3 1 <0> -0.5489 25 O7 7.1513 4.0646 0.9719 O.3 1 <0> -0.5631 26 O8 5.8107 3.0845 -1.3567 O.3 1 <0> -0.5531 27 H6 -0.9589 1.9228 0.0260 H 1 <0> 0.1320 28 H7 1.1531 3.1769 0.0081 H 1 <0> 0.1193 29 H8 3.3488 -0.4952 -0.0342 H 1 <0> 0.1237 30 H9 1.2447 -1.7625 -0.0213 H 1 <0> 0.1273 31 H10 5.8408 -0.1205 3.5057 H 1 <0> 0.0641 32 H11 5.0572 1.1425 4.4850 H 1 <0> 0.0589 33 H12 3.7816 -0.8767 4.4509 H 1 <0> 0.3807 34 H13 8.0827 2.1520 2.2920 H 1 <0> 0.3844 35 H14 7.1735 4.6291 0.1870 H 1 <0> 0.3922 36 H15 5.7697 2.5624 -2.1696 H 1 <0> 0.3869 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC19334332 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1709 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5105 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5444 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7080 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0768 6 H1 -0.2950 -2.5073 -0.5981 H 1 <0> 0.0866 7 C4 -2.4420 -2.6831 -0.5987 C.3 1 <0> -0.0599 8 C5 -2.5277 -2.2776 -2.0476 C.2 1 <0> 0.0878 9 C6 -2.9816 -1.1039 -2.5272 C.2 1 <0> -0.0134 10 N2 -2.8926 -1.1401 -3.8650 N.pl3 1 <0> -0.4712 11 C7 -2.4009 -2.2916 -4.2327 C.cat 1 <0> 0.2887 12 N3 -2.1536 -3.0291 -3.1287 N.pl3 1 <0> -0.5073 13 H2 -1.7823 -3.9249 -3.1062 H 1 <0> 0.4654 14 C8 -0.9918 -2.6668 1.4127 C.2 1 <0> 0.4883 15 O2 -1.0958 -1.8961 2.3517 O.co2 1 <0> -0.6682 16 O3 -0.7712 -3.8486 1.6155 O.co2 1 <0> -0.6855 17 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0894 18 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0776 19 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0905 20 H6 -2.0023 -0.2203 0.0200 H 1 <0> 0.3900 21 H7 -2.4656 -3.7702 -0.5237 H 1 <0> 0.1161 22 H8 -3.2870 -2.2629 -0.0532 H 1 <0> 0.1153 23 H9 -3.3523 -0.2782 -1.9379 H 1 <0> 0.2206 24 H10 -2.2181 -2.6018 -5.2509 H 1 <0> 0.2625 25 H11 -3.1531 -0.4235 -4.4647 H 1 <0> 0.4626 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 14 1 12 7 8 1 13 7 21 1 14 7 22 1 15 8 12 1 16 8 9 2 17 9 10 1 18 9 23 1 19 10 11 2 20 10 25 1 21 11 12 1 22 11 24 1 23 12 13 1 24 14 15 2 25 14 16 1 @MOLECULE ZINC12495242 41 42 0 0 0 SMALL USER_CHARGES 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]propanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1106 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0788 3 C3 -0.0015 1.8055 2.4038 C.ar 1 <0> -0.1093 4 C4 -0.6476 2.2534 3.5512 C.ar 1 <0> 0.1459 5 C5 -2.0144 2.4695 3.5306 C.ar 1 <0> -0.1510 6 C6 -2.7327 2.2335 2.3707 C.ar 1 <0> -0.0795 7 C7 -2.0874 1.7903 1.2273 C.ar 1 <0> 0.0609 8 O1 -2.7963 1.5646 0.0890 O.3 1 <0> -0.4914 9 C8 -4.2216 2.4656 2.3498 C.3 1 <0> -0.1081 10 C9 -2.7498 2.9653 4.7499 C.3 1 <0> -0.0754 11 C10 -1.8928 2.7366 5.9973 C.3 1 <0> -0.1476 12 C11 -0.4780 3.2565 5.7117 C.3 1 <0> 0.1160 13 O2 0.0931 2.4611 4.6721 O.3 1 <0> -0.2949 14 C12 -0.5467 4.7178 5.2637 C.3 1 <0> -0.1758 15 C13 0.3769 3.1447 6.9757 C.3 1 <0> -0.0821 16 C14 1.7466 3.7778 6.7226 C.3 1 <0> -0.1560 17 C15 2.5886 3.6678 7.9676 C.2 1 <0> 0.4587 18 O3 2.1393 3.1375 8.9559 O.co2 1 <0> -0.6440 19 C16 1.4875 1.5740 2.4231 C.3 1 <0> -0.1071 20 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0678 21 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0704 22 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0714 23 H4 -3.1384 0.6635 0.0108 H 1 <0> 0.3781 24 H5 -4.4249 3.4939 2.0506 H 1 <0> 0.0704 25 H6 -4.6860 1.7819 1.6393 H 1 <0> 0.0648 26 H7 -4.6308 2.2891 3.3446 H 1 <0> 0.0675 27 H8 -2.9554 4.0303 4.6413 H 1 <0> 0.0782 28 H9 -3.6898 2.4230 4.8520 H 1 <0> 0.0797 29 H10 -2.3200 3.2786 6.8410 H 1 <0> 0.0849 30 H11 -1.8536 1.6716 6.2260 H 1 <0> 0.0759 31 H12 -1.0003 5.3185 6.0521 H 1 <0> 0.0713 32 H13 0.4600 5.0836 5.0618 H 1 <0> 0.0738 33 H14 -1.1488 4.7923 4.3582 H 1 <0> 0.0570 34 H15 -0.1178 3.6648 7.7960 H 1 <0> 0.0814 35 H16 0.5048 2.0941 7.2362 H 1 <0> 0.0715 36 H17 2.2412 3.2577 5.9023 H 1 <0> 0.0692 37 H18 1.6187 4.8285 6.4621 H 1 <0> 0.0655 38 H19 2.0015 2.4910 2.1350 H 1 <0> 0.0687 39 H20 1.7971 1.2841 3.4272 H 1 <0> 0.0759 40 H21 1.7408 0.7796 1.7212 H 1 <0> 0.0637 41 O4 3.8377 4.1590 7.9785 O.co2 1 <0> -0.7770 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 19 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 23 1 17 9 24 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 16 1 33 15 34 1 34 15 35 1 35 16 17 1 36 16 36 1 37 16 37 1 38 17 18 2 39 17 41 1 40 19 38 1 41 19 39 1 42 19 40 1 @MOLECULE ZINC18274777 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1938 1.4701 0.6085 C.3 1 <0> -0.1738 2 C2 -2.1691 -0.0367 0.6077 C.2 1 <0> 0.5100 3 O1 -3.0611 -0.6582 1.1456 O.2 1 <0> -0.5253 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6760 5 C3 -1.0811 -2.0905 0.0916 C.ar 1 <0> 0.1315 6 C4 0.1554 -2.7160 0.1778 C.ar 1 <0> -0.1278 7 C5 0.2283 -4.0925 0.2593 C.ar 1 <0> -0.1267 8 C6 -0.9336 -4.8504 0.2546 C.ar 1 <0> 0.0907 9 C7 -2.1693 -4.2261 0.1680 C.ar 1 <0> -0.1267 10 C8 -2.2439 -2.8493 0.0927 C.ar 1 <0> -0.1043 11 O2 -0.8611 -6.2059 0.3344 O.3 1 <0> -0.4991 12 H1 -3.0822 1.8186 1.1352 H 1 <0> 0.0977 13 H2 -1.3026 1.8478 1.1098 H 1 <0> 0.0926 14 H3 -2.2144 1.8337 -0.4188 H 1 <0> 0.0926 15 H4 -0.4783 -0.1997 -0.4782 H 1 <0> 0.4131 16 H5 1.0601 -2.1261 0.1808 H 1 <0> 0.1308 17 H6 1.1901 -4.5792 0.3264 H 1 <0> 0.1337 18 H7 -3.0735 -4.8168 0.1636 H 1 <0> 0.1330 19 H8 -3.2062 -2.3631 0.0301 H 1 <0> 0.1433 20 H9 -0.8763 -6.5480 1.2387 H 1 <0> 0.3908 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE ZINC05600727 19 19 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,4-diol @ATOM 1 C1 2.0433 1.2338 1.3046 C.3 1 <0> -0.1785 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0781 3 H1 1.8546 1.2264 -0.8694 H 1 <0> 0.0807 4 C3 1.1715 3.1022 0.0075 C.3 1 <0> 0.0902 5 H2 0.2148 3.4088 0.4306 H 1 <0> 0.0922 6 O1 2.2586 3.5483 0.8472 O.3 1 <0> -0.3827 7 C4 2.2962 2.6149 1.9487 C.3 1 <0> 0.2505 8 H3 1.5133 2.8480 2.6704 H 1 <0> 0.0743 9 O2 3.5778 2.6421 2.5803 O.3 1 <0> -0.5467 10 C5 1.3308 3.6569 -1.4095 C.3 1 <0> 0.0843 11 O3 1.1061 5.0680 -1.3967 O.3 1 <0> -0.5662 12 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5565 13 H4 1.4279 0.6148 1.9575 H 1 <0> 0.0969 14 H5 2.9879 0.7365 1.0842 H 1 <0> 0.0957 15 H6 3.8109 3.5003 2.9601 H 1 <0> 0.3908 16 H7 2.3397 3.4529 -1.7682 H 1 <0> 0.0572 17 H8 0.6069 3.1796 -2.0700 H 1 <0> 0.0674 18 H9 1.1909 5.4877 -2.2638 H 1 <0> 0.3843 19 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3879 @BOND 1 1 7 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 15 1 15 10 11 1 16 10 16 1 17 10 17 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC03861350 11 10 0 0 0 SMALL USER_CHARGES ethanesulfonic acid @ATOM 1 C1 -0.8522 3.4886 1.7141 C.3 1 <0> -0.1356 2 C2 -0.7790 1.9650 1.5954 C.3 1 <0> -0.6825 3 S1 -0.0186 1.5178 0.0104 S.o2 1 <0> 2.6436 4 O1 1.3503 1.8990 -0.0006 O.2 1 <0> -1.0566 5 O2 -0.8786 1.8746 -1.0630 O.2 1 <0> -1.0566 6 H1 0.1535 3.9058 1.6631 H 1 <0> 0.0606 7 H2 -1.4532 3.8882 0.8973 H 1 <0> 0.0606 8 H3 -1.3091 3.7573 2.6666 H 1 <0> 0.0518 9 H4 -1.7847 1.5478 1.6465 H 1 <0> 0.1026 10 H5 -0.1780 1.5654 2.4123 H 1 <0> 0.1026 11 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -1.0906 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 2 10 3 11 1 @MOLECULE ZINC03860156 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3495 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5972 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5031 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1045 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3051 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5415 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4631 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2823 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4721 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3051 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1193 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0373 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0793 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0465 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0902 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0898 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0982 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3330 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1401 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7498 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1254 22 O3 1.8087 -9.6769 0.9891 O.2 1 <0> -1.1870 23 O4 3.9092 -8.2385 1.2417 O.3 1 <0> -1.1843 24 O5 2.3892 -8.6480 3.2583 O.3 1 <0> -1.1648 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5321 26 O7 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5309 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8229 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2009 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2313 30 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0627 31 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0452 32 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3714 33 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3765 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4060 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4181 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 32 1 35 26 33 1 36 27 34 1 37 27 35 1 @MOLECULE ZINC13341234 41 42 0 0 0 SMALL USER_CHARGES (2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid @ATOM 1 C1 1.2071 -1.3402 0.9154 C.ar 1 <0> -0.1073 2 C2 1.8523 -2.5254 1.2176 C.ar 1 <0> -0.1296 3 C3 3.2365 -2.5758 1.2337 C.ar 1 <0> 0.0655 4 C4 3.9750 -1.4317 0.9452 C.ar 1 <0> 0.0769 5 C5 3.3224 -0.2477 0.6433 C.ar 1 <0> -0.1160 6 C6 1.9403 -0.2042 0.6289 C.ar 1 <0> -0.0618 7 C7 1.2320 1.0846 0.2997 C.3 1 <0> -0.0645 8 C8 0.9886 1.8758 1.5865 C.3 1 <0> 0.0549 9 H1 0.4484 1.2528 2.2993 H 1 <0> 0.0844 10 C9 0.1734 3.1042 1.2742 C.2 1 <0> 0.4599 11 O1 0.6539 4.2025 1.4250 O.co2 1 <0> -0.6223 12 O2 2.2423 2.2666 2.1498 O.3 1 <0> -0.3282 13 C10 2.2978 2.3941 3.4919 C.2 1 <0> 0.4860 14 O3 1.3074 2.1789 4.1648 O.2 1 <0> -0.4968 15 C11 3.5102 2.7789 4.1180 C.2 1 <0> -0.1776 16 C12 3.5327 3.0411 5.4431 C.2 1 <0> -0.0202 17 C13 2.2724 3.1768 6.1867 C.ar 1 <0> -0.0683 18 C14 2.1271 2.5678 7.4387 C.ar 1 <0> -0.0931 19 C15 0.9450 2.6970 8.1337 C.ar 1 <0> -0.1467 20 C16 -0.1045 3.4303 7.5957 C.ar 1 <0> 0.0870 21 C17 0.0324 4.0399 6.3491 C.ar 1 <0> 0.0764 22 C18 1.2158 3.9201 5.6477 C.ar 1 <0> -0.0489 23 O4 -0.9981 4.7570 5.8262 O.3 1 <0> -0.4784 24 O5 -1.2679 3.5536 8.2856 O.3 1 <0> -0.4880 25 O6 5.3341 -1.4763 0.9593 O.3 1 <0> -0.4882 26 O7 3.8726 -3.7407 1.5302 O.3 1 <0> -0.4897 27 H2 0.1278 -1.3033 0.8988 H 1 <0> 0.1330 28 H3 1.2770 -3.4118 1.4407 H 1 <0> 0.1307 29 H4 3.8930 0.6413 0.4187 H 1 <0> 0.1358 30 H5 1.8482 1.6748 -0.3786 H 1 <0> 0.0815 31 H6 0.2771 0.8630 -0.1767 H 1 <0> 0.1037 32 H7 4.4159 2.8623 3.5356 H 1 <0> 0.1444 33 H8 4.4768 3.1511 5.9559 H 1 <0> 0.1457 34 H9 2.9417 1.9973 7.8597 H 1 <0> 0.1280 35 H10 0.8341 2.2270 9.0997 H 1 <0> 0.1295 36 H11 1.3244 4.3953 4.6839 H 1 <0> 0.1319 37 H12 -0.9867 5.6938 6.0657 H 1 <0> 0.3797 38 H13 -1.2956 4.3187 8.8764 H 1 <0> 0.3816 39 H14 5.7289 -1.7062 0.1070 H 1 <0> 0.3819 40 H15 4.0586 -4.2945 0.7596 H 1 <0> 0.3806 41 O8 -1.0865 2.9782 0.8285 O.co2 1 <0> -0.7536 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 41 1 21 12 13 1 22 13 14 2 23 13 15 1 24 15 16 2 25 15 32 1 26 16 17 1 27 16 33 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 34 1 32 19 20 ar 33 19 35 1 34 20 21 ar 35 20 24 1 36 21 22 ar 37 21 23 1 38 22 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 26 40 1 @MOLECULE ZINC00388240 20 19 0 0 0 SMALL USER_CHARGES 2-ethyl-2-hydroxy-butanoic acid @ATOM 1 C1 1.3102 1.5483 2.4965 C.3 1 <0> -0.1419 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> -0.1308 3 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0811 4 C4 2.0397 1.1274 -1.2607 C.3 1 <0> -0.1290 5 C5 1.3292 1.6819 -2.4971 C.3 1 <0> -0.1430 6 C6 1.1470 3.0623 0.0076 C.2 1 <0> 0.4876 7 O1 0.0493 3.5670 0.0207 O.co2 1 <0> -0.6218 8 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5386 9 H1 0.3206 1.0915 2.5035 H 1 <0> 0.0535 10 H2 1.8639 1.2293 3.3795 H 1 <0> 0.0417 11 H3 1.2094 2.6337 2.5033 H 1 <0> 0.0593 12 H4 2.1644 0.0287 1.2309 H 1 <0> 0.0480 13 H5 3.0532 1.5708 1.2307 H 1 <0> 0.0735 14 H6 3.0592 1.5115 -1.2247 H 1 <0> 0.0719 15 H7 2.0631 0.0389 -1.3127 H 1 <0> 0.0481 16 H8 0.3097 1.2978 -2.5330 H 1 <0> 0.0530 17 H9 1.3058 2.7704 -2.4451 H 1 <0> 0.0612 18 H10 1.8659 1.3724 -3.3939 H 1 <0> 0.0416 19 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3481 20 O3 2.2424 3.8381 0.0013 O.co2 1 <0> -0.7635 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 6 1 10 3 8 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 16 1 15 5 17 1 16 5 18 1 17 6 7 2 18 6 20 1 19 8 19 1 @MOLECULE ZINC03861550 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0008 1.5258 0.0212 C.3 1 <0> -0.1534 2 C2 0.0228 -0.0040 0.0134 C.3 1 <0> -0.0433 3 C3 -1.4120 -0.5354 0.0326 C.3 1 <0> -0.1058 4 C4 -2.1211 -0.0467 1.2971 C.3 1 <0> -0.1546 5 C5 -1.3727 -0.5559 2.5307 C.3 1 <0> 0.1050 6 H1 -1.8782 -0.2082 3.4316 H 1 <0> 0.0508 7 C6 0.0613 -0.0228 2.5122 C.3 1 <0> -0.1097 8 C7 0.7701 -0.5102 1.2491 C.3 1 <0> -0.0687 9 H2 0.7878 -1.6000 1.2414 H 1 <0> 0.0774 10 C8 2.2046 0.0211 1.2325 C.3 1 <0> -0.1180 11 C9 2.9157 -0.4668 -0.0314 C.3 1 <0> -0.1126 12 C10 2.1706 0.0454 -1.2648 C.3 1 <0> -0.0743 13 H3 2.1526 1.1353 -1.2579 H 1 <0> 0.0847 14 C11 0.7334 -0.4977 -1.2475 C.3 1 <0> -0.0681 15 H4 0.7685 -1.5870 -1.2284 H 1 <0> 0.0666 16 C12 -0.0433 -0.0661 -2.4868 C.3 1 <0> -0.1193 17 C13 0.6921 -0.4679 -3.7764 C.3 1 <0> -0.0973 18 C14 2.0689 0.1634 -3.7269 C.3 1 <0> -0.1243 19 C15 2.8458 -0.4483 -2.5312 C.3 1 <0> -0.0787 20 H5 2.8101 -1.5365 -2.5838 H 1 <0> 0.0800 21 C16 4.2661 0.0771 -2.7756 C.3 1 <0> -0.1110 22 C17 4.4122 -0.0523 -4.3164 C.3 1 <0> -0.1799 23 C18 2.9753 -0.0894 -4.8949 C.2 1 <0> 0.3773 24 O1 2.6502 -0.2438 -6.0477 O.2 1 <0> -0.4383 25 C19 1.9355 1.6700 -3.4964 C.3 1 <0> -0.1434 26 O2 -1.3503 -1.9847 2.5183 O.3 1 <0> -0.5631 27 H6 1.0230 1.9040 0.0077 H 1 <0> 0.0607 28 H7 -0.5315 1.8860 -0.8591 H 1 <0> 0.0551 29 H8 -0.5047 1.8774 0.9207 H 1 <0> 0.0575 30 H9 -1.9454 -0.1727 -0.8461 H 1 <0> 0.0630 31 H10 -1.3959 -1.6252 0.0234 H 1 <0> 0.0670 32 H11 -2.1375 1.0431 1.3063 H 1 <0> 0.0734 33 H12 -3.1430 -0.4256 1.3100 H 1 <0> 0.0616 34 H13 0.0440 1.0671 2.5206 H 1 <0> 0.0762 35 H14 0.5948 -0.3845 3.3913 H 1 <0> 0.0667 36 H15 2.1884 1.1109 1.2424 H 1 <0> 0.0637 37 H16 2.7366 -0.3421 2.1118 H 1 <0> 0.0604 38 H17 3.9382 -0.0893 -0.0417 H 1 <0> 0.0630 39 H18 2.9305 -1.5567 -0.0423 H 1 <0> 0.0612 40 H19 -1.0257 -0.5381 -2.4745 H 1 <0> 0.0658 41 H20 -0.1687 1.0166 -2.4701 H 1 <0> 0.0702 42 H21 0.7835 -1.5528 -3.8284 H 1 <0> 0.0649 43 H22 0.1463 -0.0989 -4.6448 H 1 <0> 0.0691 44 H23 4.3524 1.1182 -2.4646 H 1 <0> 0.0778 45 H24 5.0017 -0.5433 -2.2635 H 1 <0> 0.0775 46 H25 4.9795 0.7913 -4.7097 H 1 <0> 0.0982 47 H26 4.9121 -0.9880 -4.5668 H 1 <0> 0.0925 48 H27 1.3394 1.8493 -2.6016 H 1 <0> 0.0821 49 H28 2.9257 2.1068 -3.3669 H 1 <0> 0.0625 50 H29 1.4464 2.1273 -4.3565 H 1 <0> 0.0570 51 H30 -2.2272 -2.3920 2.5283 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC00157526 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.0776 2 C2 1.1691 2.0888 0.0021 C.ar 1 <0> -0.1648 3 C3 2.3799 1.4210 -0.0131 C.ar 1 <0> -0.0964 4 C4 2.4074 0.0363 -0.0208 C.ar 1 <0> 0.0199 5 C5 1.2130 -0.6808 -0.0132 C.ar 1 <0> 0.1940 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1885 7 N1 1.2346 -2.0803 -0.0214 N.pl3 1 <0> -0.8735 8 O1 3.5975 -0.6219 -0.0361 O.3 1 <0> -0.4942 9 H1 -0.9599 1.9039 0.0260 H 1 <0> 0.1248 10 H2 1.1497 3.1687 0.0078 H 1 <0> 0.1240 11 H3 3.3044 1.9793 -0.0192 H 1 <0> 0.1277 12 H4 -0.9257 -0.5569 0.0083 H 1 <0> 0.1242 13 H5 2.0820 -2.5522 -0.0324 H 1 <0> 0.4016 14 H6 0.4022 -2.5783 -0.0162 H 1 <0> 0.3991 15 H7 3.9505 -0.8170 0.8428 H 1 <0> 0.3798 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE ZINC02555297 25 26 0 0 0 SMALL USER_CHARGES 3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine @ATOM 1 C1 5.6346 -1.8964 0.7858 C.ar 1 <0> -0.1566 2 C2 4.4496 -1.2485 1.1007 C.ar 1 <0> -0.0388 3 C3 3.7492 -0.6221 0.0815 C.ar 1 <0> -0.2044 4 C4 4.2570 -0.6546 -1.2037 C.ar 1 <0> 0.1061 5 N1 5.3898 -1.2766 -1.4657 N.ar 1 <0> -0.4683 6 C5 6.0798 -1.8876 -0.5224 C.ar 1 <0> 0.1314 7 C6 2.4535 0.0905 0.3721 C.3 1 <0> 0.0956 8 H1 2.3950 0.3252 1.4349 H 1 <0> 0.1493 9 C7 1.2750 -0.8030 -0.0231 C.3 1 <0> -0.1155 10 C8 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1281 11 C9 -0.0155 1.2940 0.0092 C.2 1 <0> -0.1957 12 C10 1.2282 2.1350 0.0018 C.3 1 <0> 0.0359 13 H2 6.2045 -2.3979 1.5540 H 1 <0> 0.1533 14 H3 4.0793 -1.2357 2.1151 H 1 <0> 0.1480 15 H4 3.7196 -0.1652 -2.0025 H 1 <0> 0.1497 16 H5 7.0036 -2.3867 -0.7751 H 1 <0> 0.1724 17 H6 1.1967 -1.6320 0.6802 H 1 <0> 0.1249 18 H7 1.4376 -1.1946 -1.0273 H 1 <0> 0.1077 19 H8 -0.9394 -0.5332 0.0143 H 1 <0> 0.1415 20 H9 -0.9728 1.7940 0.0163 H 1 <0> 0.1515 21 H10 1.0973 2.9670 -0.6901 H 1 <0> 0.1449 22 H11 1.4053 2.5263 1.0036 H 1 <0> 0.1406 23 N2 2.3868 1.3328 -0.4212 N.4 1 <0> -0.5166 24 H12 2.2927 1.0968 -1.4160 H 1 <0> 0.4323 25 H13 3.2469 1.8749 -0.2779 H 1 <0> 0.4389 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 6 16 1 12 7 8 1 13 7 9 1 14 7 23 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 19 1 20 11 12 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 23 24 1 26 23 25 1 @MOLECULE ZINC12496506 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1279 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1102 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2572 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2243 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1760 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4713 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.1954 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4718 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4417 10 O1 -2.2676 -0.9282 3.4146 O.2 1 <0> -0.8138 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0953 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5692 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4277 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0760 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1248 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0704 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1244 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0465 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0296 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.3939 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2657 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> 0.0466 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> -0.1240 24 C17 -0.0171 -0.7883 -6.0723 C.3 1 <0> 0.0640 25 O3 -0.0350 0.0624 -7.2203 O.3 1 <0> -0.3876 26 C18 -0.0312 -0.6404 -8.4646 C.3 1 <0> 0.0302 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1040 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1051 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0934 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1898 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2151 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1330 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1817 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1297 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1405 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1407 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1401 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.0864 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.0873 40 H15 -0.9217 0.6833 -4.7851 H 1 <0> 0.0931 41 H16 0.8580 0.7087 -4.7940 H 1 <0> 0.0923 42 H17 0.8817 -1.4047 -6.0908 H 1 <0> 0.0548 43 H18 -0.8981 -1.4301 -6.0819 H 1 <0> 0.0553 44 H19 -0.9124 -1.2791 -8.5238 H 1 <0> 0.0458 45 H20 -0.0455 0.0757 -9.2863 H 1 <0> 0.0940 46 H21 0.8673 -1.2537 -8.5327 H 1 <0> 0.0456 47 H22 0.0466 -2.4996 2.0368 H 1 <0> 0.4487 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 47 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 40 1 42 23 41 1 43 24 25 1 44 24 42 1 45 24 43 1 46 25 26 1 47 26 44 1 48 26 45 1 49 26 46 1 @MOLECULE ZINC22062283 48 51 0 0 0 SMALL USER_CHARGES (8R,9R,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 3.6568 1.3235 3.5207 C.3 1 <0> -0.1325 2 C2 2.2535 0.7137 3.5248 C.3 1 <0> -0.0443 3 C3 2.3307 -0.7630 3.1875 C.3 1 <0> -0.1009 4 C4 3.0791 -0.8746 1.8681 C.3 1 <0> -0.1161 5 C5 2.4159 -0.0818 0.7492 C.3 1 <0> -0.0358 6 H1 3.0863 -0.0974 -0.1228 H 1 <0> 0.0775 7 C6 1.1197 -0.7312 0.3480 C.ar 1 <0> -0.0942 8 C7 1.0718 -2.1198 0.3258 C.ar 1 <0> -0.0815 9 C8 -0.0816 -2.7800 -0.0435 C.ar 1 <0> -0.1534 10 C9 -1.2079 -2.0537 -0.3958 C.ar 1 <0> 0.1424 11 C10 -1.1640 -0.6659 -0.3718 C.ar 1 <0> -0.0082 12 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0485 13 C12 -0.0184 1.5021 0.0103 C.3 1 <0> -0.0803 14 C13 1.4042 2.0579 -0.0003 C.3 1 <0> -0.1172 15 C14 2.1917 1.3803 1.1464 C.3 1 <0> -0.0817 16 H2 3.1367 1.9144 1.3247 H 1 <0> 0.0855 17 C15 1.3830 1.3894 2.4314 C.3 1 <0> -0.0959 18 H3 0.4282 0.9230 2.1471 H 1 <0> 0.0890 19 C16 1.1277 2.7697 3.0470 C.3 1 <0> -0.1179 20 C17 0.8494 2.4389 4.5387 C.3 1 <0> -0.1479 21 C18 1.5352 1.0787 4.8199 C.3 1 <0> 0.1244 22 H4 0.8546 0.2911 5.1755 H 1 <0> 0.0522 23 O1 2.4758 1.2097 5.8877 O.3 1 <0> -0.5988 24 O2 -2.2672 0.0511 -0.7160 O.3 1 <0> -0.3295 25 C19 -2.4091 0.4016 -2.0941 C.3 1 <0> 0.0207 26 O3 -2.3492 -2.6960 -0.7625 O.3 1 <0> -0.5041 27 H5 4.2685 0.8409 4.2971 H 1 <0> 0.0606 28 H6 3.5885 2.4021 3.7255 H 1 <0> 0.0540 29 H7 4.1222 1.1659 2.5365 H 1 <0> 0.0596 30 H8 2.8680 -1.2941 3.9870 H 1 <0> 0.0657 31 H9 1.3136 -1.1717 3.0950 H 1 <0> 0.0640 32 H10 4.1022 -0.4905 1.9933 H 1 <0> 0.0725 33 H11 3.1187 -1.9290 1.5571 H 1 <0> 0.0667 34 H12 1.9478 -2.6886 0.6006 H 1 <0> 0.1334 35 H13 -0.1069 -3.8597 -0.0576 H 1 <0> 0.1320 36 H14 -0.5504 1.8665 -0.8809 H 1 <0> 0.0718 37 H15 -0.5333 1.8568 0.9153 H 1 <0> 0.0838 38 H16 1.8772 1.8362 -0.9683 H 1 <0> 0.0658 39 H17 1.3736 3.1469 0.1520 H 1 <0> 0.0696 40 H18 2.0180 3.4015 2.9125 H 1 <0> 0.0681 41 H19 0.2663 3.2394 2.5497 H 1 <0> 0.0630 42 H20 1.2704 3.2315 5.1747 H 1 <0> 0.0726 43 H21 -0.2363 2.3744 4.7036 H 1 <0> 0.0655 44 H22 2.1280 1.4709 6.8981 H 1 <0> 0.4015 45 H23 -3.3372 0.9756 -2.2328 H 1 <0> 0.0983 46 H24 -2.4496 -0.5137 -2.7029 H 1 <0> 0.0461 47 H25 -1.5498 1.0127 -2.4074 H 1 <0> 0.0495 48 H26 -3.2413 -2.1161 -1.0415 H 1 <0> 0.4327 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 24 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 23 44 1 47 24 25 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @MOLECULE ZINC06525249 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3839 0.0097 C.ar 1 <0> -0.1505 2 C2 1.1667 2.0938 0.0022 C.ar 1 <0> -0.0642 3 C3 2.3840 1.4172 -0.0131 C.ar 1 <0> -0.0636 4 C4 2.4022 0.0186 -0.0208 C.ar 1 <0> 0.1415 5 C5 1.2106 -0.6854 -0.0132 C.ar 1 <0> -0.1723 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1307 7 O1 -1.1667 -0.6976 0.0095 O.3 1 <0> -0.4974 8 O2 3.5866 -0.6472 -0.0362 O.3 1 <0> -0.4889 9 C7 3.6574 2.1776 -0.0217 C.2 1 <0> -0.2250 10 C8 4.4249 2.2661 1.0953 C.2 1 <0> 0.1229 11 O3 5.5840 2.9284 1.1242 O.3 1 <0> -0.2142 12 C9 5.9247 3.8037 0.1581 C.ar 1 <0> 0.1760 13 C10 6.9588 4.7076 0.3571 C.ar 1 <0> -0.1820 14 C11 7.3070 5.5972 -0.6464 C.ar 1 <0> 0.1912 15 C12 6.6315 5.5981 -1.8625 C.ar 1 <0> -0.2028 16 C13 5.5961 4.7083 -2.0806 C.ar 1 <0> 0.2177 17 C14 5.2346 3.8116 -1.0677 C.ar 1 <0> -0.2608 18 C15 4.1286 2.8540 -1.2461 C.2 1 <0> 0.4337 19 O4 3.6302 2.6362 -2.3374 O.2 1 <0> -0.4351 20 O5 4.9359 4.7040 -3.2661 O.3 1 <0> -0.4761 21 O6 8.3187 6.4785 -0.4403 O.3 1 <0> -0.4880 22 H1 -0.9600 1.9097 0.0260 H 1 <0> 0.1364 23 H2 1.1489 3.1736 0.0078 H 1 <0> 0.1326 24 H3 1.2215 -1.7653 -0.0195 H 1 <0> 0.1392 25 H4 -1.5134 -0.8936 -0.8717 H 1 <0> 0.3963 26 H5 3.9382 -0.8447 0.8427 H 1 <0> 0.3906 27 H6 4.0833 1.7809 1.9978 H 1 <0> 0.1986 28 H7 7.4928 4.7178 1.2958 H 1 <0> 0.1538 29 H8 6.9161 6.2949 -2.6370 H 1 <0> 0.1504 30 H9 5.3192 4.1119 -3.9276 H 1 <0> 0.4054 31 H10 9.1887 6.1466 -0.7010 H 1 <0> 0.4040 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 18 1 16 9 10 2 17 10 11 1 18 10 27 1 19 11 12 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 28 1 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 1 31 18 19 2 32 20 30 1 33 21 31 1 @MOLECULE ZINC00895297 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0264 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0770 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0265 4 H2 1.4079 2.7053 0.0031 H 1 <0> 0.0770 5 C3 2.1515 1.1162 1.2180 C.2 1 <0> 0.4763 6 O1 3.0964 0.3554 1.0954 O.co2 1 <0> -0.7089 7 O2 1.7964 1.4731 2.3285 O.co2 1 <0> -0.6909 8 O3 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5426 9 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4763 10 O4 -0.3865 1.2281 -2.3233 O.co2 1 <0> -0.6909 11 O5 -1.6864 2.3458 -1.0902 O.co2 1 <0> -0.7088 12 O6 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5426 13 H3 2.1422 0.1915 -1.2503 H 1 <0> 0.3626 14 H4 -0.7322 2.5097 1.2555 H 1 <0> 0.3626 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC00281902 21 21 0 0 0 SMALL USER_CHARGES (2R)-3-hydroxy-2-phenyl-propanoic acid @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1373 2 C2 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1280 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1232 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0370 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.0833 6 C6 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1259 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1054 8 H1 1.0345 -0.3534 -0.0097 H 1 <0> 0.0827 9 C8 -0.7241 -0.5171 -1.2431 C.3 1 <0> 0.1093 10 O1 -0.6045 -1.9394 -1.3121 O.3 1 <0> -0.5417 11 C9 -0.6897 -0.5226 1.2364 C.2 1 <0> 0.4699 12 O2 -1.1518 0.2519 2.0403 O.co2 1 <0> -0.6362 13 H2 -0.0705 5.3471 0.0318 H 1 <0> 0.1129 14 H3 2.0784 4.1450 0.0052 H 1 <0> 0.1142 15 H4 2.1118 1.6830 -0.0087 H 1 <0> 0.1157 16 H5 -2.1527 1.6249 0.0211 H 1 <0> 0.1173 17 H6 -2.1860 4.0870 0.0436 H 1 <0> 0.1150 18 H7 -1.7777 -0.2433 -1.1879 H 1 <0> 0.0368 19 H8 -0.2790 -0.0715 -2.1328 H 1 <0> 0.0316 20 H9 -1.0425 -2.3342 -2.0785 H 1 <0> 0.3597 21 O3 -0.7924 -1.8450 1.4427 O.co2 1 <0> -0.7471 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 20 1 20 11 12 2 21 11 21 1 @MOLECULE ZINC00158421 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0434 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3976 3 C2 -1.3736 -0.5473 0.1574 C.3 1 <0> 0.0371 4 H1 -2.0955 -0.0286 -0.4735 H 1 <0> 0.1521 5 C3 -1.6823 -0.3750 1.6625 C.3 1 <0> -0.1439 6 C4 -0.3012 -0.3601 2.3500 C.3 1 <0> -0.1455 7 C5 0.7165 -0.5247 1.1979 C.3 1 <0> 0.0390 8 H2 1.6459 0.0118 1.3892 H 1 <0> 0.1568 9 C6 0.9375 -2.0297 0.9772 C.3 1 <0> -0.1407 10 C7 -0.4245 -2.7273 0.9179 C.3 1 <0> 0.0947 11 C8 -1.3075 -2.0510 -0.1543 C.3 1 <0> -0.1804 12 O1 -0.2397 -4.1026 0.5766 O.3 1 <0> -0.5545 13 H3 1.0047 1.8421 0.0024 H 1 <0> 0.1232 14 H4 -0.5450 1.8259 -0.8730 H 1 <0> 0.1227 15 H5 -0.5280 1.8163 0.9069 H 1 <0> 0.1212 16 H6 -2.2034 0.5662 1.8375 H 1 <0> 0.1015 17 H7 -2.2779 -1.2126 2.0258 H 1 <0> 0.1124 18 H8 -0.1432 0.5886 2.8631 H 1 <0> 0.1018 19 H9 -0.2177 -1.1902 3.0515 H 1 <0> 0.1139 20 H10 1.4693 -2.1869 0.0388 H 1 <0> 0.0968 21 H11 1.5211 -2.4379 1.8024 H 1 <0> 0.1196 22 H12 -0.9099 -2.6582 1.8914 H 1 <0> 0.0793 23 H13 -2.3108 -2.4756 -0.1193 H 1 <0> 0.1144 24 H14 -0.8806 -2.1999 -1.1461 H 1 <0> 0.0982 25 H15 -1.0622 -4.6079 0.5209 H 1 <0> 0.3942 26 H16 0.4289 -0.3487 -0.8448 H 1 <0> 0.4267 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 1 6 2 3 1 7 2 26 1 8 3 4 1 9 3 11 1 10 3 5 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 1 15 6 18 1 16 6 19 1 17 7 8 1 18 7 9 1 19 9 10 1 20 9 20 1 21 9 21 1 22 10 11 1 23 10 12 1 24 10 22 1 25 11 23 1 26 11 24 1 27 12 25 1 @MOLECULE ZINC00895271 18 17 0 0 0 SMALL USER_CHARGES butane-1,2,3,4-tetraol @ATOM 1 C1 1.2036 1.4640 -2.4970 C.3 1 <0> 0.0493 2 C2 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0778 3 H1 2.9933 1.6528 -1.3129 H 1 <0> 0.1169 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0779 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1169 6 C4 2.0636 1.1140 1.2377 C.3 1 <0> 0.0493 7 O1 1.4222 1.6193 2.4104 O.3 1 <0> -0.5667 8 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5476 9 O3 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5476 10 O4 1.9547 1.1658 -3.6756 O.3 1 <0> -0.5667 11 H3 0.2889 0.8713 -2.4895 H 1 <0> 0.0574 12 H4 0.9498 2.5240 -2.4864 H 1 <0> 0.0579 13 H5 2.0879 0.0250 1.2775 H 1 <0> 0.0574 14 H6 3.0822 1.4985 1.1863 H 1 <0> 0.0579 15 H7 1.8618 1.3737 3.2359 H 1 <0> 0.3828 16 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3721 17 H9 1.4676 -0.8129 -1.1657 H 1 <0> 0.3721 18 H10 1.4853 1.3550 -4.4995 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 10 18 1 @MOLECULE ZINC00281901 21 21 0 0 0 SMALL USER_CHARGES (2S)-3-hydroxy-2-phenyl-propanoic acid @ATOM 1 C1 -0.6891 4.5757 3.5212 C.ar 1 <0> -0.1385 2 C2 -1.1595 4.9351 2.2721 C.ar 1 <0> -0.1232 3 C3 -0.5370 4.4555 1.1348 C.ar 1 <0> -0.1154 4 C4 0.5564 3.6171 1.2467 C.ar 1 <0> -0.0295 5 C5 1.0238 3.2539 2.4959 C.ar 1 <0> -0.1115 6 C6 0.4040 3.7370 3.6331 C.ar 1 <0> -0.1213 7 C7 1.2350 3.0943 0.0069 C.3 1 <0> -0.1047 8 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0829 9 C8 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1086 10 O1 3.3082 3.1521 -1.2337 O.3 1 <0> -0.5563 11 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4765 12 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6248 13 H2 -1.1754 4.9504 4.4098 H 1 <0> 0.1144 14 H3 -2.0135 5.5904 2.1846 H 1 <0> 0.1161 15 H4 -0.9048 4.7360 0.1589 H 1 <0> 0.1182 16 H5 1.8754 2.5954 2.5833 H 1 <0> 0.1194 17 H6 0.7718 3.4565 4.6091 H 1 <0> 0.1164 18 H7 2.7404 4.6330 0.0903 H 1 <0> 0.0291 19 H8 3.2259 3.0883 0.8297 H 1 <0> 0.0458 20 H9 4.2377 3.4075 -1.3104 H 1 <0> 0.3645 21 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7669 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 20 1 20 11 12 2 21 11 21 1 @MOLECULE ZINC06403362 25 27 0 0 0 SMALL USER_CHARGES 4-hydroxy-9-methoxy-furo[3,2-g]chromen-7-one @ATOM 1 C1 3.4784 4.2631 -1.2807 C.3 1 <0> 0.0259 2 O1 2.8417 4.2839 -0.0015 O.3 1 <0> -0.3098 3 C2 1.4815 4.3415 0.0110 C.ar 1 <0> 0.0418 4 C3 0.8421 5.5710 0.0235 C.ar 1 <0> 0.1943 5 C4 -0.5675 5.6332 0.0370 C.ar 1 <0> -0.2118 6 C5 -1.2207 6.9425 0.0496 C.2 1 <0> 0.0275 7 C6 -0.4362 8.0523 0.0479 C.2 1 <0> -0.2614 8 C7 0.9666 7.9193 0.0341 C.2 1 <0> 0.5105 9 O2 1.6570 8.9228 0.0332 O.2 1 <0> -0.4558 10 O3 1.5623 6.7169 0.0226 O.3 1 <0> -0.2575 11 C8 -1.3240 4.4546 0.0377 C.ar 1 <0> 0.2825 12 C9 -0.6685 3.2245 0.0249 C.ar 1 <0> -0.2345 13 C10 0.7371 3.1654 0.0115 C.ar 1 <0> 0.1296 14 O4 1.0803 1.8602 0.0017 O.3 1 <0> -0.1765 15 C11 -0.0126 1.0758 0.0080 C.2 1 <0> 0.0129 16 C12 -1.1209 1.8265 0.0167 C.2 1 <0> -0.1961 17 O5 -2.6801 4.5096 0.0501 O.3 1 <0> -0.4841 18 H1 4.5692 4.2162 -1.1466 H 1 <0> 0.1025 19 H2 3.2161 5.1759 -1.8357 H 1 <0> 0.0505 20 H3 3.1400 3.3812 -1.8444 H 1 <0> 0.0477 21 H4 -2.2975 7.0248 0.0604 H 1 <0> 0.1589 22 H5 -0.8868 9.0337 0.0570 H 1 <0> 0.1674 23 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2168 24 H7 -2.1422 1.4753 0.0192 H 1 <0> 0.1671 25 H8 -3.2683 3.5801 0.0506 H 1 <0> 0.4515 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 10 1 9 4 5 ar 10 5 6 1 11 5 11 ar 12 6 7 2 13 6 21 1 14 7 8 1 15 7 22 1 16 8 9 2 17 8 10 1 18 11 12 ar 19 11 17 1 20 12 16 1 21 12 13 ar 22 13 14 1 23 14 15 1 24 15 16 2 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE ZINC03983907 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1724 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5139 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5199 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7186 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1348 6 H1 -0.2952 -2.5082 -0.5979 H 1 <0> 0.1119 7 C4 -2.4444 -2.6850 -0.5963 C.3 1 <0> 0.1137 8 H2 -3.2882 -2.2944 -0.0276 H 1 <0> 0.0737 9 C5 -2.4449 -4.2153 -0.5280 C.3 1 <0> 0.0478 10 H3 -1.6305 -4.6073 -1.1373 H 1 <0> 0.0840 11 C6 -2.2527 -4.6534 0.9262 C.3 1 <0> 0.0704 12 H4 -3.0884 -4.2953 1.5273 H 1 <0> 0.0802 13 O2 -1.0333 -4.1047 1.4304 O.3 1 <0> -0.3863 14 C7 -0.9927 -2.6762 1.4349 C.3 1 <0> 0.2619 15 H5 -1.8113 -2.2921 2.0436 H 1 <0> 0.0565 16 O3 0.2531 -2.2353 1.9785 O.3 1 <0> -0.5163 17 C8 -2.1921 -6.1807 0.9952 C.3 1 <0> 0.0810 18 O4 -2.1298 -6.5937 2.3618 O.3 1 <0> -0.5617 19 O5 -3.6909 -4.7148 -1.0178 O.3 1 <0> -0.5551 20 O6 -2.5507 -2.2655 -1.9582 O.3 1 <0> -0.5471 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0933 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0877 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0870 24 H9 -2.0023 -0.2203 0.0200 H 1 <0> 0.4018 25 H10 0.4113 -2.5271 2.8868 H 1 <0> 0.3865 26 H11 -3.0832 -6.6010 0.5288 H 1 <0> 0.0647 27 H12 -1.3055 -6.5333 0.4682 H 1 <0> 0.0613 28 H13 -2.0892 -7.5524 2.4815 H 1 <0> 0.3858 29 H14 -3.7611 -5.6791 -1.0035 H 1 <0> 0.3876 30 H15 -3.3574 -2.5643 -2.4000 H 1 <0> 0.3918 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC03978827 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2499 1.7395 1.5965 C.3 1 <0> -0.1448 2 C2 -2.3630 0.2147 1.6179 C.3 1 <0> -0.0886 3 H1 -2.1511 -0.1868 0.6297 H 1 <0> 0.0647 4 C3 -3.7754 -0.1882 2.0495 C.3 1 <0> -0.1142 5 C4 -3.8831 -1.7109 2.0243 C.3 1 <0> -0.0863 6 C5 -2.8712 -2.3453 2.9771 C.3 1 <0> -0.1168 7 C6 -3.2034 -1.9924 4.4220 C.3 1 <0> -0.0858 8 C7 -2.2907 -2.7490 5.3888 C.3 1 <0> -0.0975 9 C8 -0.8207 -2.4481 5.1311 C.3 1 <0> 0.0200 10 C9 -0.4927 -2.4623 3.6663 C.2 1 <0> -0.0271 11 C10 0.6115 -2.9748 3.1888 C.2 1 <0> -0.1945 12 C11 1.6871 -3.6146 4.0173 C.3 1 <0> -0.0682 13 C12 1.5217 -3.2085 5.4824 C.3 1 <0> -0.0549 14 H2 1.7443 -2.1224 5.5395 H 1 <0> 0.0556 15 C13 0.0772 -3.4243 5.9096 C.3 1 <0> -0.0252 16 C14 -0.1263 -3.2338 7.4071 C.3 1 <0> -0.1101 17 C15 0.9033 -4.0493 8.2060 C.3 1 <0> -0.1119 18 C16 2.2898 -3.5411 7.8160 C.3 1 <0> -0.0569 19 H3 2.2178 -2.4232 7.8479 H 1 <0> 0.0555 20 C17 2.5695 -3.8926 6.3613 C.3 1 <0> -0.0335 21 C18 3.9485 -3.3245 5.9787 C.3 1 <0> -0.1101 22 C19 5.0165 -3.9216 6.8907 C.3 1 <0> -0.1478 23 C20 4.7602 -3.5214 8.3374 C.3 1 <0> 0.1195 24 H4 4.8674 -2.4352 8.4331 H 1 <0> 0.0460 25 C21 3.3625 -3.9218 8.8099 C.3 1 <0> -0.0368 26 C22 3.3394 -5.4064 9.1716 C.3 1 <0> -0.1352 27 C23 3.1067 -3.1345 10.1199 C.3 1 <0> -0.1462 28 O1 5.7353 -4.1464 9.1809 O.3 1 <0> -0.5663 29 C24 2.6012 -5.3981 6.1216 C.3 1 <0> -0.1547 30 C25 -0.3721 -4.8467 5.5369 C.3 1 <0> -0.1382 31 C26 -1.4543 -1.8772 2.6495 C.3 1 <0> -0.0155 32 H5 -1.1832 -2.2584 1.6510 H 1 <0> 0.0546 33 C27 -1.3629 -0.3562 2.6314 C.3 1 <0> -0.0770 34 H6 -1.6059 0.0562 3.6092 H 1 <0> 0.0715 35 C28 0.0468 0.0829 2.2258 C.3 1 <0> -0.1463 36 C29 -0.5399 -1.0348 5.6568 C.3 1 <0> -0.1536 37 C30 -2.9445 -3.8442 2.7896 C.2 1 <0> 0.4993 38 O2 -3.7239 -4.3202 1.9818 O.co2 1 <0> -0.7070 39 O3 -2.2243 -4.5767 3.4463 O.co2 1 <0> -0.6696 40 H7 -1.2399 2.0248 1.3019 H 1 <0> 0.0532 41 H8 -2.9654 2.1470 0.8823 H 1 <0> 0.0474 42 H9 -2.4636 2.1337 2.5900 H 1 <0> 0.0494 43 H10 -3.9698 0.1803 3.0558 H 1 <0> 0.0549 44 H11 -4.5022 0.2419 1.3592 H 1 <0> 0.0487 45 H12 -4.8906 -2.0096 2.3196 H 1 <0> 0.0523 46 H13 -3.6916 -2.0691 1.0098 H 1 <0> 0.0574 47 H14 -3.1028 -0.9193 4.5760 H 1 <0> 0.0430 48 H15 -4.2426 -2.2738 4.6258 H 1 <0> 0.0414 49 H16 -2.5347 -2.4030 6.4107 H 1 <0> 0.0259 50 H17 -2.5341 -3.8025 5.3536 H 1 <0> 0.0990 51 H18 0.7546 -2.9368 2.1160 H 1 <0> 0.0852 52 H19 1.6485 -4.6899 3.8782 H 1 <0> 0.0722 53 H20 2.6596 -3.2560 3.6562 H 1 <0> 0.0490 54 H21 -0.0128 -2.1972 7.7151 H 1 <0> 0.0590 55 H22 -1.1267 -3.5776 7.6859 H 1 <0> 0.0595 56 H23 0.7201 -3.8720 9.2680 H 1 <0> 0.0543 57 H24 0.7855 -5.1037 8.0015 H 1 <0> 0.0688 58 H25 4.1631 -3.5839 4.9433 H 1 <0> 0.0672 59 H26 3.9302 -2.2417 6.0898 H 1 <0> 0.0588 60 H27 5.0618 -5.0017 6.7929 H 1 <0> 0.0755 61 H28 5.9952 -3.5229 6.5845 H 1 <0> 0.0520 62 H29 3.6150 -5.9975 8.2982 H 1 <0> 0.0582 63 H30 4.0494 -5.5953 9.9768 H 1 <0> 0.0579 64 H31 2.3375 -5.6854 9.4977 H 1 <0> 0.0518 65 H32 2.1229 -3.3919 10.5123 H 1 <0> 0.0557 66 H33 3.8698 -3.3932 10.8541 H 1 <0> 0.0571 67 H34 3.1476 -2.0648 9.9148 H 1 <0> 0.0475 68 H35 6.6482 -3.9040 8.9733 H 1 <0> 0.3709 69 H36 2.6560 -5.5945 5.0508 H 1 <0> 0.0577 70 H37 3.4740 -5.8262 6.6146 H 1 <0> 0.0548 71 H38 1.6963 -5.8499 6.5280 H 1 <0> 0.0675 72 H39 -0.1640 -5.0289 4.4826 H 1 <0> 0.0772 73 H40 0.1712 -5.5703 6.1448 H 1 <0> 0.0333 74 H41 -1.4418 -4.9494 5.7192 H 1 <0> 0.0634 75 H42 0.1016 1.1715 2.2228 H 1 <0> 0.0481 76 H43 0.7702 -0.3153 2.9372 H 1 <0> 0.0561 77 H44 0.2722 -0.2949 1.2285 H 1 <0> 0.0471 78 H45 -0.6486 -1.0223 6.7413 H 1 <0> 0.0530 79 H46 0.4759 -0.7431 5.3901 H 1 <0> 0.0476 80 H47 -1.2475 -0.3347 5.2127 H 1 <0> 0.0547 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 33 1 7 2 4 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 31 1 15 6 7 1 16 6 37 1 17 7 8 1 18 7 47 1 19 7 48 1 20 8 9 1 21 8 49 1 22 8 50 1 23 9 15 1 24 9 10 1 25 9 36 1 26 10 11 2 27 10 31 1 28 11 12 1 29 11 51 1 30 12 13 1 31 12 52 1 32 12 53 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 30 1 38 16 17 1 39 16 54 1 40 16 55 1 41 17 18 1 42 17 56 1 43 17 57 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 29 1 49 21 22 1 50 21 58 1 51 21 59 1 52 22 23 1 53 22 60 1 54 22 61 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 62 1 61 26 63 1 62 26 64 1 63 27 65 1 64 27 66 1 65 27 67 1 66 28 68 1 67 29 69 1 68 29 70 1 69 29 71 1 70 30 72 1 71 30 73 1 72 30 74 1 73 31 32 1 74 31 33 1 75 33 34 1 76 33 35 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 83 37 38 2 84 37 39 1 @MOLECULE ZINC06030659 15 15 0 0 0 SMALL USER_CHARGES (4R)-4-methyltetrahydrofuran-2-one @ATOM 1 C1 2.5169 0.6358 1.9080 C.3 1 <0> -0.1511 2 C2 2.2639 0.6560 0.3992 C.3 1 <0> -0.1285 3 H1 3.2040 0.6464 -0.1524 H 1 <0> 0.1086 4 C3 1.3978 1.8734 -0.0012 C.3 1 <0> -0.1862 5 C4 -0.0161 1.3341 0.0094 C.2 1 <0> 0.4814 6 O1 -1.0157 2.0127 0.0180 O.2 1 <0> -0.4591 7 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3450 8 C5 1.3603 -0.5225 -0.0264 C.3 1 <0> 0.0549 9 H2 3.0314 -0.2865 2.1778 H 1 <0> 0.0681 10 H3 3.1343 1.4905 2.1844 H 1 <0> 0.0678 11 H4 1.5652 0.6889 2.4367 H 1 <0> 0.0592 12 H5 1.6665 2.2223 -0.9983 H 1 <0> 0.1163 13 H6 1.5063 2.6762 0.7280 H 1 <0> 0.1144 14 H7 1.4629 -1.3490 0.6768 H 1 <0> 0.1073 15 H8 1.6176 -0.8498 -1.0337 H 1 <0> 0.0921 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 7 1 13 7 8 1 14 8 14 1 15 8 15 1 @MOLECULE ZINC22062293 48 51 0 0 0 SMALL USER_CHARGES (8S,9R,13S,14S,17S)-16,16,17-trideuterio-4-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol @ATOM 1 H1 -0.1245 -1.4032 -3.9002 H 1 <0> 0.0680 2 C1 0.5298 -0.6086 -3.5123 C.3 1 <0> -0.1194 3 C2 0.0646 -0.1437 -2.1063 C.3 1 <0> -0.1097 4 C3 -0.5977 1.2111 -2.3899 C.3 1 <0> -0.0780 5 H2 -1.6509 1.0869 -2.6820 H 1 <0> 0.0732 6 C4 -0.8486 2.1237 -1.2402 C.3 1 <0> -0.0747 7 H3 -1.9230 1.9532 -1.0770 H 1 <0> 0.0641 8 C5 -0.1439 1.7937 0.0678 C.3 1 <0> -0.1117 9 C6 -0.8582 2.5708 1.1775 C.3 1 <0> -0.0755 10 C7 -1.2277 3.9682 0.7625 C.ar 1 <0> -0.0479 11 C8 -1.0683 4.4596 -0.5217 C.ar 1 <0> -0.1019 12 C9 -1.4103 5.7648 -0.8227 C.ar 1 <0> -0.0782 13 C10 -1.9204 6.6002 0.1525 C.ar 1 <0> -0.1555 14 C11 -2.1028 6.1196 1.4383 C.ar 1 <0> 0.1434 15 C12 -1.7575 4.8080 1.7407 C.ar 1 <0> -0.0103 16 O1 -1.9331 4.3410 3.0063 O.3 1 <0> -0.3304 17 C13 -0.8423 4.5038 3.9150 C.3 1 <0> 0.0205 18 O2 -2.6085 6.9310 2.4048 O.3 1 <0> -0.5040 19 C14 -0.5048 3.5725 -1.5959 C.3 1 <0> -0.0352 20 H4 0.5787 3.7609 -1.6194 H 1 <0> 0.0879 21 C15 -0.9922 3.8917 -2.9955 C.3 1 <0> -0.1102 22 C16 -0.1967 3.0872 -4.0398 C.3 1 <0> -0.1052 23 C17 0.3479 1.8133 -3.4468 C.3 1 <0> -0.0803 24 C18 0.4404 0.6318 -4.4375 C.3 1 <0> 0.1147 25 H5 -0.3531 0.5866 -5.1979 H 1 <0> 0.0545 26 O3 1.6207 0.7577 -5.2253 O.3 1 <0> -0.6014 27 C19 1.7630 2.0297 -2.9030 C.3 1 <0> -0.1327 28 H6 1.5682 -0.9703 -3.4832 H 1 <0> 0.0760 29 H7 -0.6401 -0.8794 -1.6914 H 1 <0> 0.0673 30 H8 0.9368 -0.0563 -1.4418 H 1 <0> 0.0736 31 H9 -0.2042 0.7112 0.2538 H 1 <0> 0.0735 32 H10 0.9116 2.0962 0.0021 H 1 <0> 0.0660 33 H11 -1.7842 2.0459 1.4550 H 1 <0> 0.0808 34 H12 -0.2005 2.6433 2.0562 H 1 <0> 0.0728 35 H13 -1.2669 6.1487 -1.8219 H 1 <0> 0.1320 36 H14 -2.1844 7.6184 -0.0905 H 1 <0> 0.1326 37 H15 -1.1160 4.0858 4.8950 H 1 <0> 0.0988 38 H16 -0.6125 5.5740 4.0240 H 1 <0> 0.0462 39 H17 0.0412 3.9769 3.5254 H 1 <0> 0.0496 40 H18 -2.7525 6.5470 3.4255 H 1 <0> 0.4329 41 H19 -2.0578 3.6325 -3.0807 H 1 <0> 0.0628 42 H20 -0.8590 4.9654 -3.1942 H 1 <0> 0.0670 43 H21 -0.8547 2.8287 -4.8825 H 1 <0> 0.0630 44 H22 0.6460 3.6926 -4.4049 H 1 <0> 0.0653 45 H23 1.7199 1.5893 -5.9384 H 1 <0> 0.4023 46 H24 2.3973 2.4595 -3.6922 H 1 <0> 0.0582 47 H25 2.1828 1.0658 -2.5794 H 1 <0> 0.0589 48 H26 1.7253 2.7192 -2.0467 H 1 <0> 0.0565 @BOND 1 1 2 1 2 2 24 1 3 2 3 1 4 2 28 1 5 3 4 1 6 3 29 1 7 3 30 1 8 4 5 1 9 4 23 1 10 4 6 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 31 1 16 8 32 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 19 1 24 12 13 ar 25 12 35 1 26 13 14 ar 27 13 36 1 28 14 15 ar 29 14 18 1 30 15 16 1 31 16 17 1 32 17 37 1 33 17 38 1 34 17 39 1 35 18 40 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 43 1 43 22 44 1 44 23 24 1 45 23 27 1 46 24 25 1 47 24 26 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @MOLECULE ZINC00895967 19 18 0 0 0 SMALL USER_CHARGES 2-amino-4-hydroxy-pentanedioic acid @ATOM 1 C1 -1.8454 -0.8287 1.4359 C.3 1 <0> -0.1402 2 C2 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0092 3 H1 -2.0139 -0.2813 -0.6408 H 1 <0> 0.1336 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4596 5 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6265 6 C4 -3.2191 -1.5022 1.4254 C.3 1 <0> 0.0462 7 H2 -3.8731 -0.9829 0.7248 H 1 <0> 0.1154 8 C5 -3.8171 -1.4453 2.8075 C.2 1 <0> 0.4406 9 O2 -4.0101 -2.4658 3.4248 O.co2 1 <0> -0.6271 10 O3 -3.0778 -2.8662 1.0234 O.3 1 <0> -0.5702 11 H3 -1.1655 -1.3999 2.0680 H 1 <0> 0.0799 12 H4 -1.9404 0.1843 1.8269 H 1 <0> 0.1274 13 H5 -0.7475 -2.1362 -1.4351 H 1 <0> 0.4195 14 H6 -0.3861 -2.6207 0.1143 H 1 <0> 0.4252 15 H7 -2.5076 -3.3900 1.6028 H 1 <0> 0.3812 16 O4 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.7091 17 N1 -1.0752 -2.1510 -0.4707 N.4 1 <0> -0.6246 18 H8 -1.9611 -2.6682 -0.4258 H 1 <0> 0.4252 19 O5 -4.1354 -0.2607 3.3527 O.co2 1 <0> -0.7470 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 2 9 4 16 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 19 1 15 10 15 1 16 13 17 1 17 14 17 1 18 17 18 1 @MOLECULE ZINC00388212 21 21 0 0 0 SMALL USER_CHARGES 3,5-dimethoxyphenol @ATOM 1 C1 -1.1473 3.4738 0.0264 C.3 1 <0> 0.0256 2 O1 -1.2027 2.0459 0.0189 O.3 1 <0> -0.3103 3 C2 -0.0167 1.3825 0.0096 C.ar 1 <0> 0.1830 4 C3 1.1747 2.0922 0.0021 C.ar 1 <0> -0.2721 5 C4 2.3849 1.4152 -0.0150 C.ar 1 <0> 0.1849 6 C5 2.4037 0.0286 -0.0213 C.ar 1 <0> -0.2722 7 C6 1.2123 -0.6810 -0.0132 C.ar 1 <0> 0.1831 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1970 9 O2 1.2307 -2.0398 -0.0198 O.3 1 <0> -0.3103 10 C8 2.5126 -2.6712 -0.0355 C.3 1 <0> 0.0256 11 O3 3.5523 2.1107 -0.0230 O.3 1 <0> -0.4970 12 H1 -0.6155 3.8121 0.9157 H 1 <0> 0.0589 13 H2 -0.6240 3.8218 -0.8642 H 1 <0> 0.0581 14 H3 -2.1601 3.8767 0.0334 H 1 <0> 0.1044 15 H4 1.1600 3.1721 0.0077 H 1 <0> 0.1372 16 H5 3.3462 -0.4986 -0.0328 H 1 <0> 0.1372 17 H6 -0.9258 -0.5567 0.0083 H 1 <0> 0.1429 18 H7 2.3844 -3.7536 -0.0393 H 1 <0> 0.1044 19 H8 3.0567 -2.3666 -0.9296 H 1 <0> 0.0582 20 H9 3.0744 -2.3749 0.8503 H 1 <0> 0.0589 21 H10 3.8820 2.3158 -0.9086 H 1 <0> 0.3966 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 9 1 16 8 17 1 17 9 10 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 @MOLECULE ZINC06030374 21 21 0 0 0 SMALL USER_CHARGES (1S)-1-phenylethanamine @ATOM 1 C1 1.3807 4.1129 -1.4103 C.3 1 <0> -0.1814 2 C2 1.1505 3.5924 0.0099 C.3 1 <0> 0.0873 3 H1 0.1833 3.9407 0.3723 H 1 <0> 0.1461 4 C3 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1477 5 C4 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0893 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1054 7 C6 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0910 8 C7 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1054 9 C8 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1226 10 H2 0.5923 3.7423 -2.0654 H 1 <0> 0.1072 11 H3 1.3659 5.2028 -1.4046 H 1 <0> 0.0858 12 H4 2.3479 3.7646 -1.7726 H 1 <0> 0.0824 13 H5 -0.9592 1.9054 0.0170 H 1 <0> 0.1343 14 H6 -0.9258 -0.5567 0.0079 H 1 <0> 0.1378 15 H7 1.2231 -1.7588 -0.0196 H 1 <0> 0.1367 16 H8 3.3386 -0.4987 -0.0327 H 1 <0> 0.1359 17 H9 3.3052 1.9634 -0.0192 H 1 <0> 0.1201 18 H10 2.0484 3.8152 1.8491 H 1 <0> 0.4398 19 H11 3.1202 3.7823 0.5778 H 1 <0> 0.4327 20 N1 2.2100 4.1168 0.8896 N.4 1 <0> -0.6454 21 H12 2.2003 5.1430 0.8549 H 1 <0> 0.4421 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 15 1 16 8 9 ar 17 8 16 1 18 9 17 1 19 18 20 1 20 19 20 1 21 20 21 1 @MOLECULE ZINC12414057 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0931 1.5454 -0.2475 C.3 1 <0> 0.0538 2 N1 1.9645 0.0864 -0.2168 N.pl3 1 <0> -0.5494 3 C2 2.1394 -0.6379 1.0445 C.3 1 <0> 0.0540 4 C3 1.6827 -0.5958 -1.3596 C.ar 1 <0> 0.3395 5 C4 1.5540 -1.9986 -1.3254 C.ar 1 <0> -0.2045 6 C5 1.2751 -2.7255 -2.4299 C.ar 1 <0> 0.0569 7 C6 1.1005 -2.0785 -3.6836 C.ar 1 <0> 0.0546 8 C7 1.2391 -0.6091 -3.6968 C.ar 1 <0> -0.0345 9 C8 1.5162 0.0994 -2.5631 C.ar 1 <0> -0.1922 10 S1 1.0099 0.1442 -5.2932 S.3 1 <0> 0.1725 11 C9 0.6587 -1.0882 -6.5287 C.2 1 <0> -0.0351 12 C10 0.4393 -0.7942 -7.8439 C.2 1 <0> -0.1934 13 C11 0.1717 -1.8429 -8.7317 C.2 1 <0> 0.3402 14 N2 -0.0504 -1.5765 -10.0472 N.pl3 1 <0> -0.5511 15 C12 -0.1776 -0.1898 -10.5024 C.3 1 <0> 0.0519 16 C13 -0.1623 -2.6762 -11.0085 C.3 1 <0> 0.0555 17 C14 0.1317 -3.1732 -8.2690 C.2 1 <0> -0.2037 18 C15 0.3448 -3.4942 -6.9737 C.2 1 <0> 0.0573 19 C16 0.6211 -2.4742 -6.0228 C.2 1 <0> 0.0542 20 N3 0.8307 -2.7697 -4.7636 N.2 1 <0> -0.3775 21 H1 3.1302 1.8146 -0.4477 H 1 <0> 0.0838 22 H2 1.4547 1.9500 -1.0329 H 1 <0> 0.0888 23 H3 1.7902 1.9572 0.7152 H 1 <0> 0.0969 24 H4 1.1776 -0.7249 1.5499 H 1 <0> 0.0842 25 H5 2.5339 -1.6333 0.8402 H 1 <0> 0.0919 26 H6 2.8370 -0.0945 1.6819 H 1 <0> 0.0962 27 H7 1.6830 -2.5108 -0.3834 H 1 <0> 0.1583 28 H8 1.1851 -3.7995 -2.3602 H 1 <0> 0.1644 29 H9 1.6095 1.1749 -2.5950 H 1 <0> 0.1611 30 H10 0.4713 0.2275 -8.1924 H 1 <0> 0.1621 31 H11 -0.1616 0.4782 -9.6413 H 1 <0> 0.0926 32 H12 0.6528 0.0525 -11.1656 H 1 <0> 0.0868 33 H13 -1.1185 -0.0684 -11.0391 H 1 <0> 0.0907 34 H14 -1.2039 -2.9884 -11.0838 H 1 <0> 0.0833 35 H15 0.1884 -2.3423 -11.9851 H 1 <0> 0.0963 36 H16 0.4454 -3.5162 -10.6720 H 1 <0> 0.0912 37 H17 -0.0769 -3.9641 -8.9743 H 1 <0> 0.1578 38 H18 0.3050 -4.5270 -6.6605 H 1 <0> 0.1644 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 3 24 1 8 3 25 1 9 3 26 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 27 1 14 6 7 ar 15 6 28 1 16 7 20 1 17 7 8 ar 18 8 9 ar 19 8 10 1 20 9 29 1 21 10 11 1 22 11 19 1 23 11 12 2 24 12 13 1 25 12 30 1 26 13 14 2 27 13 17 1 28 14 15 1 29 14 16 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 17 18 2 37 17 37 1 38 18 19 1 39 18 38 1 40 19 20 2 @MOLECULE ZINC00901639 19 18 0 0 0 SMALL USER_CHARGES 2-amino-4-hydroxy-pentanedioic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1446 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0114 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1401 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4619 5 O1 1.6969 2.5649 0.6723 O.co2 1 <0> -0.6244 6 C4 -2.1465 0.9639 -1.2860 C.3 1 <0> 0.0548 7 H2 -2.6727 1.1654 -0.3530 H 1 <0> 0.0876 8 C5 -2.9196 1.5551 -2.4366 C.2 1 <0> 0.4382 9 O2 -3.2469 0.8568 -3.3667 O.co2 1 <0> -0.6193 10 O3 -2.0252 -0.4481 -1.4691 O.3 1 <0> -0.5621 11 H3 -0.8452 2.6775 -1.1811 H 1 <0> 0.0979 12 H4 -0.1944 1.3168 -2.1261 H 1 <0> 0.1074 13 H5 -0.2687 1.1853 2.0483 H 1 <0> 0.4263 14 H6 -0.7272 2.5678 1.2456 H 1 <0> 0.4331 15 H7 -1.5660 -0.7014 -2.2816 H 1 <0> 0.3851 16 O4 2.3318 1.0083 -0.7620 O.co2 1 <0> -0.7104 17 N1 -0.7233 1.5497 1.2127 N.4 1 <0> -0.6240 18 H8 -1.6924 1.2117 1.1841 H 1 <0> 0.4227 19 O5 -3.2445 2.8575 -2.4281 O.co2 1 <0> -0.7588 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 2 9 4 16 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 19 1 15 10 15 1 16 13 17 1 17 14 17 1 18 17 18 1 @MOLECULE ZINC01532860 42 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0930 1.3680 -0.0355 C.3 1 <0> -0.1188 2 C2 0.1712 -0.1134 0.0459 C.2 1 <0> -0.1333 3 C3 0.3911 -0.6767 1.2079 C.2 1 <0> -0.1690 4 C4 0.2651 0.1321 2.4732 C.3 1 <0> -0.0872 5 C5 -0.7088 -0.5622 3.4274 C.3 1 <0> -0.0769 6 C6 -0.8349 0.2466 4.6927 C.2 1 <0> -0.1253 7 C7 -1.8114 1.1098 4.8238 C.2 1 <0> -0.1637 8 C8 -1.9933 1.8502 6.1237 C.3 1 <0> -0.0903 9 C9 -2.0250 3.3557 5.8531 C.3 1 <0> -0.0774 10 C10 -2.2069 4.0961 7.1530 C.2 1 <0> -0.1132 11 C11 -1.1623 4.5509 7.7995 C.2 1 <0> -0.1649 12 C12 -1.3442 5.2912 9.0994 C.3 1 <0> 0.1003 13 O1 -0.3953 4.8147 10.0558 O.3 1 <0> -0.5713 14 C13 -3.5906 4.3132 7.7092 C.3 1 <0> -0.1264 15 C14 0.1625 0.0622 5.8073 C.3 1 <0> -0.1229 16 C15 0.1823 -0.9468 -1.2097 C.3 1 <0> -0.1187 17 H1 0.7227 1.9094 0.4438 H 1 <0> 0.0650 18 H2 -0.1631 1.6678 -1.0811 H 1 <0> 0.0597 19 H3 -1.0296 1.5985 0.4721 H 1 <0> 0.0659 20 H4 0.6628 -1.7207 1.2592 H 1 <0> 0.1077 21 H5 1.2420 0.2167 2.9492 H 1 <0> 0.0691 22 H6 -0.1093 1.1271 2.2327 H 1 <0> 0.0710 23 H7 -1.6857 -0.6468 2.9514 H 1 <0> 0.0672 24 H8 -0.3345 -1.5573 3.6680 H 1 <0> 0.0691 25 H9 -2.4862 1.2910 4.0002 H 1 <0> 0.1077 26 H10 -2.9311 1.5446 6.5877 H 1 <0> 0.0706 27 H11 -1.1646 1.6186 6.7927 H 1 <0> 0.0757 28 H12 -1.0872 3.6613 5.3891 H 1 <0> 0.0693 29 H13 -2.8538 3.5873 5.1840 H 1 <0> 0.0703 30 H14 -0.1707 4.3952 7.4009 H 1 <0> 0.1145 31 H15 -1.1899 6.3576 8.9349 H 1 <0> 0.0527 32 H16 -2.3537 5.1238 9.4747 H 1 <0> 0.0562 33 H17 -0.4546 5.2480 10.9183 H 1 <0> 0.3805 34 H18 -3.8565 3.4786 8.3579 H 1 <0> 0.0700 35 H19 -3.6103 5.2399 8.2828 H 1 <0> 0.0655 36 H20 -4.3057 4.3782 6.8892 H 1 <0> 0.0659 37 H21 0.9474 0.8136 5.7205 H 1 <0> 0.0667 38 H22 -0.3413 0.1724 6.7676 H 1 <0> 0.0681 39 H23 0.6028 -0.9326 5.7401 H 1 <0> 0.0603 40 H24 1.1922 -0.9740 -1.6188 H 1 <0> 0.0654 41 H25 -0.1424 -1.9607 -0.9756 H 1 <0> 0.0617 42 H26 -0.4950 -0.5086 -1.9427 H 1 <0> 0.0631 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 1 30 12 31 1 31 12 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 @MOLECULE ZINC01532839 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0612 1.5261 0.0180 C.3 1 <0> -0.1092 2 C2 0.1731 0.0235 -0.0084 C.2 1 <0> 0.0241 3 C3 0.2013 -0.6658 -1.1777 C.2 1 <0> -0.0964 4 S1 0.3393 -2.3392 -0.5700 S.3 1 <0> 0.4072 5 C4 0.3461 -1.9874 1.0759 C.2 1 <0> -0.0313 6 N1 0.2536 -0.6812 1.1026 N.pl3 1 <0> -0.3533 7 C5 0.2335 0.0104 2.3939 C.3 1 <0> 0.1213 8 C6 0.4731 -0.9844 3.5003 C.ar 1 <0> -0.3394 9 C7 -0.5850 -1.5588 4.1772 C.ar 1 <0> 0.2207 10 N2 -0.3371 -2.4299 5.1450 N.ar 1 <0> -0.5561 11 C8 0.8993 -2.7529 5.4674 C.ar 1 <0> 0.3905 12 N3 1.9381 -2.2294 4.8489 N.ar 1 <0> -0.5723 13 C9 1.7701 -1.3528 3.8629 C.ar 1 <0> 0.4719 14 N4 2.8646 -0.8091 3.2104 N.pl3 1 <0> -0.8248 15 C10 1.1312 -3.7483 6.5749 C.3 1 <0> -0.0948 16 C11 0.1347 -0.1592 -2.5954 C.3 1 <0> -0.0605 17 C12 1.5503 0.1203 -3.1042 C.3 1 <0> 0.1356 18 O1 1.4871 0.6007 -4.4485 O.3 1 <0> -0.7473 19 P1 2.7945 0.9967 -5.3006 P.3 1 <0> 2.1112 20 O2 3.6330 2.0567 -4.5082 O.2 1 <0> -1.1790 21 O3 3.6660 -0.2822 -5.5444 O.3 1 <0> -1.1772 22 O4 2.3568 1.6008 -6.6782 O.3 1 <0> -1.1536 23 H1 1.0569 1.9633 0.0927 H 1 <0> 0.1078 24 H2 -0.4192 1.8708 -0.8977 H 1 <0> 0.1164 25 H3 -0.5349 1.8310 0.8780 H 1 <0> 0.0868 26 H4 0.4143 -2.6723 1.9082 H 1 <0> 0.2434 27 H5 1.0158 0.7692 2.4119 H 1 <0> 0.1239 28 H6 -0.7370 0.4856 2.5365 H 1 <0> 0.1346 29 H7 -1.6021 -1.3009 3.9213 H 1 <0> 0.1734 30 H8 2.7333 -0.1671 2.4953 H 1 <0> 0.4125 31 H9 3.7623 -1.0706 3.4686 H 1 <0> 0.4203 32 H10 1.1654 -4.7547 6.1576 H 1 <0> 0.0954 33 H11 2.0772 -3.5277 7.0694 H 1 <0> 0.0915 34 H12 0.3188 -3.6825 7.2986 H 1 <0> 0.0937 35 H13 -0.3369 -0.9111 -3.2281 H 1 <0> 0.1101 36 H14 -0.4504 0.7600 -2.6257 H 1 <0> 0.1187 37 H15 2.0219 0.8722 -2.4715 H 1 <0> 0.0445 38 H16 2.1354 -0.7988 -3.0739 H 1 <0> 0.0397 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 5 6 2 11 5 26 1 12 6 7 1 13 7 8 1 14 7 27 1 15 7 28 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 29 1 20 10 11 ar 21 11 12 ar 22 11 15 1 23 12 13 ar 24 13 14 1 25 14 30 1 26 14 31 1 27 15 32 1 28 15 33 1 29 15 34 1 30 16 17 1 31 16 35 1 32 16 36 1 33 17 18 1 34 17 37 1 35 17 38 1 36 18 19 1 37 19 20 2 38 19 21 1 39 19 22 1 @MOLECULE ZINC03872832 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1016 1.6146 -0.0933 C.3 1 <0> -0.1378 2 C2 -0.0448 0.0848 -0.0902 C.3 1 <0> -0.0220 3 C3 0.6207 -0.4287 -1.3603 C.3 1 <0> -0.1057 4 C4 2.0844 0.0212 -1.4102 C.3 1 <0> -0.1685 5 C5 2.7866 -0.4401 -0.1578 C.2 1 <0> 0.3882 6 O1 3.9773 -0.6727 -0.1806 O.2 1 <0> -0.4660 7 C6 2.0304 -0.6069 1.0808 C.2 1 <0> -0.2426 8 C7 0.7256 -0.3730 1.1290 C.2 1 <0> -0.0178 9 C8 -0.0384 -0.5611 2.4204 C.3 1 <0> -0.0981 10 C9 -1.0722 -1.6727 2.2239 C.3 1 <0> -0.1064 11 C10 -1.3875 -1.8321 0.7458 C.3 1 <0> -0.0682 12 H1 -0.5195 -2.3645 0.3008 H 1 <0> 0.0672 13 C11 -1.4666 -0.4801 0.0388 C.3 1 <0> -0.0623 14 H2 -2.0294 0.2244 0.6566 H 1 <0> 0.0897 15 C12 -2.1395 -0.6255 -1.3173 C.3 1 <0> 0.1220 16 H3 -1.6043 -1.3682 -1.9161 H 1 <0> 0.0577 17 C13 -3.6077 -1.0642 -1.1815 C.3 1 <0> -0.1412 18 C14 -3.8350 -1.8299 0.0924 C.3 1 <0> -0.0165 19 C15 -2.6006 -2.6725 0.4693 C.3 1 <0> -0.0866 20 H4 -2.3605 -3.3633 -0.3632 H 1 <0> 0.0909 21 C16 -3.1213 -3.5178 1.6414 C.3 1 <0> -0.1158 22 C17 -4.5920 -3.8254 1.2570 C.3 1 <0> -0.1430 23 C18 -4.9380 -2.9025 0.0596 C.3 1 <0> 0.0947 24 C19 -4.9298 -3.6950 -1.2148 C.2 1 <0> 0.3361 25 O2 -3.8934 -3.8729 -1.8085 O.2 1 <0> -0.4082 26 C20 -6.2149 -4.2686 -1.7536 C.3 1 <0> 0.0180 27 O3 -5.9493 -4.9753 -2.9669 O.3 1 <0> -0.5519 28 O4 -6.2113 -2.2896 0.2650 O.3 1 <0> -0.5352 29 C21 -4.2183 -0.8587 1.2232 C.3 1 <0> -0.1360 30 O5 -2.1157 0.6241 -2.0183 O.3 1 <0> -0.5625 31 H5 0.9114 2.0157 -0.1247 H 1 <0> 0.0531 32 H6 -0.6549 1.9559 -0.9682 H 1 <0> 0.0840 33 H7 -0.6018 1.9614 0.8110 H 1 <0> 0.0551 34 H8 0.5773 -1.5193 -1.3873 H 1 <0> 0.0663 35 H9 0.1024 -0.0348 -2.2380 H 1 <0> 0.0897 36 H10 2.5688 -0.4322 -2.2798 H 1 <0> 0.0924 37 H11 2.1489 1.1034 -1.4963 H 1 <0> 0.1031 38 H12 2.5465 -0.9235 1.9765 H 1 <0> 0.1294 39 H13 0.6498 -0.8432 3.2142 H 1 <0> 0.0784 40 H14 -0.5483 0.3638 2.6815 H 1 <0> 0.0840 41 H15 -0.6660 -2.6050 2.6124 H 1 <0> 0.0714 42 H16 -1.9727 -1.4129 2.7733 H 1 <0> 0.0742 43 H17 -4.2374 -0.1582 -1.1740 H 1 <0> 0.0755 44 H18 -3.8806 -1.6325 -2.0714 H 1 <0> 0.0671 45 H19 -2.5493 -4.4473 1.7162 H 1 <0> 0.0696 46 H20 -3.0700 -2.9760 2.5816 H 1 <0> 0.0808 47 H21 -4.6891 -4.8691 0.9572 H 1 <0> 0.0686 48 H22 -5.2546 -3.6141 2.0949 H 1 <0> 0.0907 49 H23 -6.6428 -4.9528 -1.0208 H 1 <0> 0.0808 50 H24 -6.9192 -3.4604 -1.9506 H 1 <0> 0.0870 51 H25 -6.7333 -5.3721 -3.3707 H 1 <0> 0.3877 52 H26 -6.9526 -2.9103 0.2562 H 1 <0> 0.3755 53 H27 -5.0595 -0.2433 0.9040 H 1 <0> 0.0640 54 H28 -4.4995 -1.4265 2.1101 H 1 <0> 0.0592 55 H29 -3.3675 -0.2184 1.4563 H 1 <0> 0.0630 56 H30 -2.5311 0.5935 -2.8910 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 28 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @MOLECULE ZINC12405152 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1829 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1071 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0620 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1071 5 H2 -1.9435 -0.1821 0.9097 H 1 <0> 0.0620 6 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1829 7 O1 -2.1245 -0.0603 -1.1448 O.3 1 <0> -0.5657 8 O2 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5657 9 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0577 10 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0748 11 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0616 12 H6 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0616 13 H7 -0.8854 -2.4246 0.8875 H 1 <0> 0.0748 14 H8 -2.4352 -2.4408 0.0122 H 1 <0> 0.0577 15 H9 -3.0427 -0.3578 -1.2038 H 1 <0> 0.3854 16 H10 1.6114 -0.1800 1.2187 H 1 <0> 0.3854 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 @MOLECULE ZINC00157572 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3846 0.0097 C.ar 1 <0> -0.1843 2 C2 1.1705 2.0907 0.0021 C.ar 1 <0> -0.0475 3 C3 2.3782 1.4162 -0.0135 C.ar 1 <0> -0.0917 4 C4 2.4005 0.0313 -0.0212 C.ar 1 <0> 0.0204 5 C5 1.2155 -0.6798 -0.0132 C.ar 1 <0> -0.1834 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2342 7 N1 -1.1978 -0.7203 0.0096 N.pl3 1 <0> -0.8691 8 Cl1 3.9180 -0.8118 -0.0413 Cl 1 <0> -0.0478 9 Cl2 3.8682 2.3070 -0.0241 Cl 1 <0> -0.0567 10 H1 -0.9590 1.9121 0.0260 H 1 <0> 0.1363 11 H2 1.1559 3.1706 0.0080 H 1 <0> 0.1427 12 H3 1.2330 -1.7596 -0.0195 H 1 <0> 0.1400 13 H4 -2.0447 -0.2476 0.0203 H 1 <0> 0.4039 14 H5 -1.1837 -1.6902 0.0043 H 1 <0> 0.4029 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 7 14 1 @MOLECULE ZINC01532820 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1068 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1833 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4875 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6966 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.6919 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0877 7 N1 1.3968 3.5202 0.0076 N.pl3 1 <0> -0.6828 8 C5 2.5720 4.2202 0.0002 C.cat 1 <0> 0.7343 9 N2 2.5540 5.5520 0.0075 N.pl3 1 <0> -0.8019 10 N3 3.7344 3.5700 -0.0144 N.pl3 1 <0> -0.7971 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0785 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0784 13 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0641 14 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0641 15 H5 1.9439 1.6943 0.8826 H 1 <0> 0.0884 16 H6 1.9269 1.7038 -0.8972 H 1 <0> 0.0884 17 H7 0.5503 3.9937 0.0183 H 1 <0> 0.4363 18 H8 3.3873 6.0484 0.0022 H 1 <0> 0.4364 19 H9 3.7475 2.6001 -0.0198 H 1 <0> 0.4406 20 H10 4.5677 4.0664 -0.0197 H 1 <0> 0.4362 21 H11 1.7074 6.0255 0.0181 H 1 <0> 0.4394 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 8 9 2 16 8 10 1 17 9 18 1 18 9 21 1 19 10 19 1 20 10 20 1 @MOLECULE ZINC05510929 24 25 0 0 0 SMALL USER_CHARGES 3,6,8-trihydroxytetralin-1-one @ATOM 1 C1 3.7413 2.7000 0.0024 C.ar 1 <0> -0.1684 2 C2 3.1005 2.4119 -1.1986 C.ar 1 <0> 0.1667 3 C3 1.8413 1.8296 -1.2022 C.ar 1 <0> -0.1937 4 C4 1.2201 1.5312 -0.0014 C.ar 1 <0> 0.1918 5 C5 1.8715 1.8264 1.2088 C.ar 1 <0> -0.2159 6 C6 3.1418 2.4135 1.1989 C.ar 1 <0> 0.0063 7 C7 3.8626 2.7508 2.4758 C.3 1 <0> -0.0853 8 C8 3.3448 1.9192 3.6411 C.3 1 <0> 0.1147 9 H1 3.5917 0.8715 3.4694 H 1 <0> 0.0654 10 C9 1.8224 2.0752 3.7498 C.3 1 <0> -0.1891 11 C10 1.2168 1.5054 2.4840 C.2 1 <0> 0.4036 12 O1 0.2246 0.8080 2.5219 O.2 1 <0> -0.4356 13 O2 3.9572 2.3606 4.8545 O.3 1 <0> -0.5590 14 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4805 15 O4 3.7113 2.7030 -2.3745 O.3 1 <0> -0.4946 16 H2 4.7210 3.1543 -0.0097 H 1 <0> 0.1414 17 H3 1.3476 1.6105 -2.1374 H 1 <0> 0.1446 18 H4 4.9291 2.5688 2.3428 H 1 <0> 0.0981 19 H5 3.7072 3.8048 2.7061 H 1 <0> 0.0998 20 H6 1.5926 3.0436 3.8466 H 1 <0> 0.1001 21 H7 1.4536 1.5265 4.6164 H 1 <0> 0.0993 22 H8 3.6754 1.8697 5.6385 H 1 <0> 0.3866 23 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.4025 24 H10 3.5176 3.5892 -2.7095 H 1 <0> 0.4012 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 12 2 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC00388194 18 17 0 0 0 SMALL USER_CHARGES (2R)-2-methylpentanedioic acid @ATOM 1 C1 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1201 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1366 3 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0612 4 C3 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0717 5 C4 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.1567 6 C5 -4.9431 0.6785 -0.0965 C.2 1 <0> 0.4597 7 O1 -4.7084 -0.5038 -0.0129 O.co2 1 <0> -0.6385 8 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4669 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6381 10 H2 -1.3461 2.1807 2.1596 H 1 <0> 0.0415 11 H3 -0.5978 3.5309 1.2733 H 1 <0> 0.0494 12 H4 -2.3678 3.3435 1.2807 H 1 <0> 0.0436 13 H5 -2.3667 0.2518 -0.8272 H 1 <0> 0.0569 14 H6 -2.4606 0.3587 0.9471 H 1 <0> 0.0542 15 H7 -3.9232 2.3513 0.7495 H 1 <0> 0.0595 16 H8 -3.8292 2.2444 -1.0247 H 1 <0> 0.0554 17 O3 -6.2121 1.1059 -0.1895 O.co2 1 <0> -0.7960 18 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7906 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 17 1 16 8 9 2 17 8 18 1 @MOLECULE ZINC01690956 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0865 3 C3 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.0909 4 C4 -2.0497 -0.7657 1.2157 C.ar 1 <0> -0.1022 5 C5 -3.3456 -1.2442 1.2282 C.ar 1 <0> -0.1426 6 C6 -4.0069 -1.4837 0.0324 C.ar 1 <0> 0.0979 7 C7 -3.3647 -1.2416 -1.1733 C.ar 1 <0> -0.1426 8 C8 -2.0706 -0.7581 -1.1804 C.ar 1 <0> -0.1022 9 O1 -5.2816 -1.9549 0.0420 O.3 1 <0> -0.5004 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0594 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0557 13 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0730 14 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0730 15 H6 -1.5345 -0.5791 2.1463 H 1 <0> 0.1264 16 H7 -3.8432 -1.4322 2.1681 H 1 <0> 0.1286 17 H8 -3.8774 -1.4273 -2.1056 H 1 <0> 0.1286 18 H9 -1.5718 -0.5654 -2.1187 H 1 <0> 0.1264 19 H10 -5.9568 -1.2627 0.0483 H 1 <0> 0.3907 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 15 1 12 5 6 ar 13 5 16 1 14 6 7 ar 15 6 9 1 16 7 8 ar 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE ZINC00154476 20 20 0 0 0 SMALL USER_CHARGES 2-amino-2-phenyl-acetic acid @ATOM 1 C1 -2.2492 3.2667 -3.9359 C.ar 1 <0> -0.1055 2 C2 -1.7095 4.1490 -3.0189 C.ar 1 <0> -0.1120 3 C3 -1.4117 3.7196 -1.7391 C.ar 1 <0> -0.0829 4 C4 -1.6541 2.4079 -1.3763 C.ar 1 <0> -0.1073 5 C5 -2.1889 1.5242 -2.2950 C.ar 1 <0> -0.1202 6 C6 -2.4907 1.9547 -3.5734 C.ar 1 <0> -0.1120 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0279 8 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1452 9 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4594 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6137 11 H2 -2.4825 3.6024 -4.9356 H 1 <0> 0.1295 12 H3 -1.5209 5.1740 -3.3021 H 1 <0> 0.1319 13 H4 -0.9901 4.4090 -1.0226 H 1 <0> 0.1332 14 H5 -2.3741 0.4983 -2.0128 H 1 <0> 0.1205 15 H6 -2.9127 1.2654 -4.2898 H 1 <0> 0.1300 16 H7 -3.2699 1.5281 0.5701 H 1 <0> 0.4232 17 H8 -2.4751 0.2339 -0.1075 H 1 <0> 0.4325 18 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6951 19 N1 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6237 20 H9 -2.1243 0.7012 1.4523 H 1 <0> 0.4390 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 2 17 9 18 1 18 16 19 1 19 17 19 1 20 19 20 1 @MOLECULE ZINC36440830 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.0191 -0.6958 -1.7942 C.3 1 <0> -0.1474 2 C2 3.6297 -2.1330 -2.1457 C.3 1 <0> -0.1076 3 C3 2.3021 -2.4627 -1.5134 C.2 1 <0> -0.1617 4 C4 1.3312 -2.9507 -2.2451 C.2 1 <0> -0.1513 5 C5 1.5885 -3.3342 -3.6796 C.3 1 <0> -0.0838 6 C6 1.1480 -4.7576 -3.9057 C.2 1 <0> -0.1553 7 C7 0.3355 -5.0428 -4.8929 C.2 1 <0> -0.1481 8 C8 -0.0304 -3.9815 -5.8983 C.3 1 <0> -0.0834 9 C9 0.2525 -4.4882 -7.2891 C.2 1 <0> -0.1575 10 C10 -0.6864 -4.4546 -8.2020 C.2 1 <0> -0.1460 11 C11 -1.9901 -3.7546 -7.9167 C.3 1 <0> -0.0830 12 C12 -2.2736 -2.7559 -9.0091 C.2 1 <0> -0.1601 13 C13 -3.4181 -2.7886 -9.6456 C.2 1 <0> -0.1456 14 C14 -4.5125 -3.7147 -9.1810 C.3 1 <0> -0.0864 15 C15 -5.7876 -2.9329 -8.9967 C.2 1 <0> -0.1606 16 C16 -6.8722 -3.2878 -9.6399 C.2 1 <0> -0.1408 17 C17 -6.8050 -4.3609 -10.6959 C.3 1 <0> -0.0874 18 C18 -7.7010 -5.5076 -10.3046 C.2 1 <0> -0.1674 19 C19 -8.5945 -5.9587 -11.1498 C.2 1 <0> -0.1451 20 C20 -8.6197 -5.4437 -12.5658 C.3 1 <0> -0.1035 21 C21 -8.5669 -6.6235 -13.5386 C.3 1 <0> -0.1136 22 C22 -8.5925 -6.1006 -14.9763 C.3 1 <0> -0.0935 23 C23 -8.5398 -7.2804 -15.9490 C.3 1 <0> -0.1838 24 C24 -8.5650 -6.7654 -17.3651 C.2 1 <0> 0.4874 25 O1 -8.6201 -5.5659 -17.5766 O.co2 1 <0> -0.6999 26 O2 -8.5304 -7.5482 -18.2992 O.co2 1 <0> -0.7098 27 H1 4.9794 -0.4573 -2.2516 H 1 <0> 0.0555 28 H2 3.2582 -0.0112 -2.1689 H 1 <0> 0.0547 29 H3 4.0972 -0.5949 -0.7117 H 1 <0> 0.0537 30 H4 3.5516 -2.2339 -3.2282 H 1 <0> 0.0759 31 H5 4.3906 -2.8176 -1.7710 H 1 <0> 0.0681 32 H6 2.1511 -2.2967 -0.4570 H 1 <0> 0.1083 33 H7 0.3465 -3.0781 -1.8203 H 1 <0> 0.1089 34 H8 1.0282 -2.6714 -4.3390 H 1 <0> 0.0839 35 H9 2.6534 -3.2450 -3.8942 H 1 <0> 0.0833 36 H10 1.5022 -5.5425 -3.2539 H 1 <0> 0.1090 37 H11 -0.0722 -6.0385 -4.9863 H 1 <0> 0.1103 38 H12 -1.0903 -3.7442 -5.8067 H 1 <0> 0.0842 39 H13 0.5602 -3.0847 -5.7112 H 1 <0> 0.0822 40 H14 1.2293 -4.8790 -7.5331 H 1 <0> 0.1091 41 H15 -0.5261 -4.9285 -9.1592 H 1 <0> 0.1110 42 H16 -2.7953 -4.4882 -7.8772 H 1 <0> 0.0845 43 H17 -1.9228 -3.2371 -6.9598 H 1 <0> 0.0814 44 H18 -1.5332 -2.0132 -9.2672 H 1 <0> 0.1083 45 H19 -3.5775 -2.1520 -10.5033 H 1 <0> 0.1109 46 H20 -4.6690 -4.4948 -9.9260 H 1 <0> 0.0888 47 H21 -4.2252 -4.1699 -8.2332 H 1 <0> 0.0834 48 H22 -5.8072 -2.0801 -8.3344 H 1 <0> 0.1076 49 H23 -7.8146 -2.8114 -9.4134 H 1 <0> 0.1090 50 H24 -7.1345 -3.9518 -11.6510 H 1 <0> 0.0905 51 H25 -5.7788 -4.7166 -10.7876 H 1 <0> 0.0835 52 H26 -7.6066 -5.9575 -9.3273 H 1 <0> 0.1045 53 H27 -9.3129 -6.6997 -10.8318 H 1 <0> 0.1064 54 H28 -9.5366 -4.8778 -12.7304 H 1 <0> 0.0691 55 H29 -7.7585 -4.7966 -12.7325 H 1 <0> 0.0748 56 H30 -7.6500 -7.1893 -13.3741 H 1 <0> 0.0553 57 H31 -9.4281 -7.2706 -13.3719 H 1 <0> 0.0551 58 H32 -9.5095 -5.5348 -15.1408 H 1 <0> 0.0579 59 H33 -7.7314 -5.4535 -15.1429 H 1 <0> 0.0577 60 H34 -7.6228 -7.8463 -15.7845 H 1 <0> 0.0543 61 H35 -9.4009 -7.9275 -15.7824 H 1 <0> 0.0543 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 2 16 6 36 1 17 7 8 1 18 7 37 1 19 8 9 1 20 8 38 1 21 8 39 1 22 9 10 2 23 9 40 1 24 10 11 1 25 10 41 1 26 11 12 1 27 11 42 1 28 11 43 1 29 12 13 2 30 12 44 1 31 13 14 1 32 13 45 1 33 14 15 1 34 14 46 1 35 14 47 1 36 15 16 2 37 15 48 1 38 16 17 1 39 16 49 1 40 17 18 1 41 17 50 1 42 17 51 1 43 18 19 2 44 18 52 1 45 19 20 1 46 19 53 1 47 20 21 1 48 20 54 1 49 20 55 1 50 21 22 1 51 21 56 1 52 21 57 1 53 22 23 1 54 22 58 1 55 22 59 1 56 23 24 1 57 23 60 1 58 23 61 1 59 24 25 2 60 24 26 1 @MOLECULE ZINC03876073 72 75 0 0 0 SMALL USER_CHARGES 17-(1,5-dimethylhex-4-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 6.2364 0.5302 0.4755 C.3 1 <0> -0.1545 2 C2 6.3938 1.1002 -0.9356 C.3 1 <0> -0.0848 3 H1 6.1935 0.3181 -1.6678 H 1 <0> 0.0760 4 C3 7.8217 1.6180 -1.1201 C.3 1 <0> -0.1102 5 C4 8.8027 0.4463 -1.0451 C.3 1 <0> -0.0992 6 C5 10.2091 0.9563 -1.2269 C.2 1 <0> -0.1648 7 C6 11.1332 0.6567 -0.3480 C.2 1 <0> -0.1367 8 C7 10.8478 -0.3575 0.7295 C.3 1 <0> -0.1274 9 C8 12.4817 1.3260 -0.4146 C.3 1 <0> -0.1179 10 C9 5.4046 2.2504 -1.1343 C.3 1 <0> -0.0716 11 H2 5.5493 3.0109 -0.3669 H 1 <0> 0.0696 12 C10 5.5779 2.8699 -2.5434 C.3 1 <0> -0.1209 13 C11 4.1960 2.7592 -3.2437 C.3 1 <0> -0.1164 14 C12 3.2198 2.6799 -2.0648 C.3 1 <0> -0.0828 15 H3 3.0939 3.6626 -1.6102 H 1 <0> 0.0726 16 C13 3.9719 1.7277 -1.0969 C.3 1 <0> -0.0552 17 C14 3.2614 1.8009 0.2414 C.3 1 <0> -0.1061 18 C15 1.8498 1.2297 0.0357 C.3 1 <0> -0.1205 19 C16 1.0859 1.9852 -1.0481 C.3 1 <0> -0.0651 20 H4 0.9249 3.0075 -0.7057 H 1 <0> 0.0636 21 C17 1.8731 2.0464 -2.3643 C.3 1 <0> -0.0699 22 H5 2.0099 1.0435 -2.7689 H 1 <0> 0.0834 23 C18 1.0972 2.9329 -3.3448 C.3 1 <0> -0.0835 24 C19 -0.2939 2.3925 -3.5048 C.2 1 <0> -0.1542 25 C20 -0.8996 1.7055 -2.5788 C.2 1 <0> -0.1065 26 C21 -0.2699 1.3354 -1.2688 C.3 1 <0> -0.0124 27 C22 -1.2247 1.7170 -0.1340 C.3 1 <0> -0.1044 28 C23 -2.5839 1.0840 -0.3617 C.3 1 <0> -0.1150 29 C24 -3.1927 1.6388 -1.6506 C.3 1 <0> 0.1081 30 H6 -3.2437 2.7259 -1.5898 H 1 <0> 0.0544 31 C25 -2.3200 1.2345 -2.8425 C.3 1 <0> -0.1167 32 O1 -4.5087 1.1091 -1.8224 O.3 1 <0> -0.5689 33 C26 -0.0817 -0.1828 -1.2419 C.3 1 <0> -0.1488 34 C27 3.9217 0.2958 -1.6335 C.3 1 <0> -0.1515 35 H7 6.3837 1.3249 1.2069 H 1 <0> 0.0520 36 H8 5.2360 0.1127 0.5892 H 1 <0> 0.0619 37 H9 6.9774 -0.2530 0.6358 H 1 <0> 0.0528 38 H10 7.9093 2.1036 -2.0920 H 1 <0> 0.0638 39 H11 8.0524 2.3360 -0.3331 H 1 <0> 0.0596 40 H12 8.7151 -0.0393 -0.0732 H 1 <0> 0.0773 41 H13 8.5720 -0.2716 -1.8321 H 1 <0> 0.0652 42 H14 10.4551 1.5689 -2.0816 H 1 <0> 0.1059 43 H15 9.8699 -0.8067 0.5558 H 1 <0> 0.0702 44 H16 11.6128 -1.1336 0.7098 H 1 <0> 0.0646 45 H17 10.8541 0.1344 1.7022 H 1 <0> 0.0625 46 H18 12.4653 2.2368 0.1841 H 1 <0> 0.0664 47 H19 13.2428 0.6494 -0.0259 H 1 <0> 0.0601 48 H20 12.7125 1.5761 -1.4501 H 1 <0> 0.0609 49 H21 6.3282 2.3148 -3.1065 H 1 <0> 0.0661 50 H22 5.8719 3.9162 -2.4594 H 1 <0> 0.0602 51 H23 4.1424 1.8553 -3.8504 H 1 <0> 0.0660 52 H24 3.9985 3.6438 -3.8492 H 1 <0> 0.0614 53 H25 3.1981 2.8376 0.5722 H 1 <0> 0.0601 54 H26 3.7982 1.2073 0.9813 H 1 <0> 0.0669 55 H27 1.2983 1.2994 0.9733 H 1 <0> 0.0592 56 H28 1.9292 0.1811 -0.2510 H 1 <0> 0.0741 57 H29 1.0501 3.9504 -2.9568 H 1 <0> 0.0718 58 H30 1.6013 2.9348 -4.3112 H 1 <0> 0.0698 59 H31 -0.8224 2.5939 -4.4249 H 1 <0> 0.1022 60 H32 -0.8260 1.3552 0.8138 H 1 <0> 0.0716 61 H33 -1.3283 2.8013 -0.0950 H 1 <0> 0.0638 62 H34 -3.2402 1.3139 0.4776 H 1 <0> 0.0703 63 H35 -2.4723 0.0032 -0.4493 H 1 <0> 0.0740 64 H36 -2.6994 1.7028 -3.7507 H 1 <0> 0.0684 65 H37 -2.3322 0.1505 -2.9559 H 1 <0> 0.0793 66 H38 -4.9562 1.4188 -2.6217 H 1 <0> 0.3777 67 H39 0.3242 -0.4815 -0.2755 H 1 <0> 0.0641 68 H40 -1.0436 -0.6710 -1.3986 H 1 <0> 0.0566 69 H41 0.6083 -0.4774 -2.0326 H 1 <0> 0.0550 70 H42 2.8827 -0.0096 -1.7571 H 1 <0> 0.0624 71 H43 4.4307 0.2506 -2.5963 H 1 <0> 0.0547 72 H44 4.4159 -0.3736 -0.9294 H 1 <0> 0.0595 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 2 15 6 42 1 16 7 8 1 17 7 9 1 18 8 43 1 19 8 44 1 20 8 45 1 21 9 46 1 22 9 47 1 23 9 48 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 1 28 12 49 1 29 12 50 1 30 13 14 1 31 13 51 1 32 13 52 1 33 14 15 1 34 14 21 1 35 14 16 1 36 16 17 1 37 16 34 1 38 17 18 1 39 17 53 1 40 17 54 1 41 18 19 1 42 18 55 1 43 18 56 1 44 19 20 1 45 19 26 1 46 19 21 1 47 21 22 1 48 21 23 1 49 23 24 1 50 23 57 1 51 23 58 1 52 24 25 2 53 24 59 1 54 25 31 1 55 25 26 1 56 26 27 1 57 26 33 1 58 27 28 1 59 27 60 1 60 27 61 1 61 28 29 1 62 28 62 1 63 28 63 1 64 29 30 1 65 29 31 1 66 29 32 1 67 31 64 1 68 31 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 @MOLECULE ZINC13549494 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0443 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0870 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1119 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0535 5 H2 -2.0289 -0.1745 -0.6956 H 1 <0> 0.1109 6 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0427 7 H3 -0.8035 -2.4239 0.9643 H 1 <0> 0.1387 8 C5 -2.8131 -2.5863 0.2646 C.2 1 <0> 0.2719 9 O1 -3.3814 -3.0453 -0.6973 O.2 1 <0> -0.3872 10 C6 -3.5017 -2.5365 1.5810 C.2 1 <0> 0.3130 11 O2 -4.6296 -2.9550 1.6887 O.2 1 <0> -0.3966 12 O3 -0.8418 -2.5261 -1.0989 O.3 1 <0> -0.5134 13 O4 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5469 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5273 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5645 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0486 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0646 18 H6 -2.9935 -2.1261 2.4410 H 1 <0> 0.1264 19 H7 -1.3276 -2.2430 -1.8856 H 1 <0> 0.3818 20 H8 -1.5049 -0.3554 2.1543 H 1 <0> 0.3860 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3717 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 18 1 18 12 19 1 19 13 20 1 20 14 21 1 21 15 22 1 @MOLECULE ZINC00388188 16 15 0 0 0 SMALL USER_CHARGES 3-methylbutanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1454 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0810 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1442 4 C4 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1547 5 C5 2.1649 1.0310 -1.1770 C.2 1 <0> 0.4589 6 O1 1.6034 0.2690 -1.9281 O.co2 1 <0> -0.6377 7 H1 -0.2425 1.2411 -2.1283 H 1 <0> 0.0810 8 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0367 9 H3 -0.7675 2.6825 -1.2255 H 1 <0> 0.0374 10 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0674 11 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0474 12 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0456 13 H7 -0.2017 1.2182 2.1499 H 1 <0> 0.0470 14 H8 1.4084 2.7021 -0.0864 H 1 <0> 0.0613 15 H9 1.9227 1.3287 0.9223 H 1 <0> 0.0608 16 O2 3.4497 1.3568 -1.3885 O.co2 1 <0> -0.7806 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 16 1 @MOLECULE ZINC04482687 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1384 1.3791 0.7006 C.ar 1 <0> 0.0055 2 C2 1.0017 2.1397 0.8383 C.ar 1 <0> -0.1558 3 C3 2.2371 1.6170 0.4794 C.ar 1 <0> 0.0718 4 C4 2.3309 0.3185 -0.0221 C.ar 1 <0> 0.0499 5 C5 1.1940 -0.4510 -0.1636 C.ar 1 <0> -0.1296 6 C6 -0.0529 0.0752 0.1981 C.ar 1 <0> -0.0146 7 C7 -1.2665 -0.7384 0.0506 C.2 1 <0> -0.1176 8 C8 -2.3890 -0.1908 -0.4706 C.2 1 <0> -0.1784 9 C9 -2.3372 1.0848 -1.0774 C.2 1 <0> 0.4937 10 O1 -1.2574 1.6374 -1.2506 O.co2 1 <0> -0.6717 11 O2 -3.3720 1.6380 -1.4301 O.co2 1 <0> -0.6958 12 O3 3.5430 -0.1890 -0.3722 O.3 1 <0> -0.4909 13 O4 3.3573 2.3722 0.6167 O.3 1 <0> -0.4914 14 H1 -1.0974 1.7868 0.9844 H 1 <0> 0.1200 15 H2 0.9345 3.1454 1.2260 H 1 <0> 0.1220 16 H3 1.2653 -1.4561 -0.5524 H 1 <0> 0.1217 17 H4 -1.2632 -1.7737 0.3580 H 1 <0> 0.1115 18 H5 -3.3245 -0.7284 -0.4229 H 1 <0> 0.1045 19 H6 4.0011 -0.6450 0.3471 H 1 <0> 0.3716 20 H7 3.7894 2.2820 1.4770 H 1 <0> 0.3735 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 17 1 15 8 9 1 16 8 18 1 17 9 10 2 18 9 11 1 19 12 19 1 20 13 20 1 @MOLECULE ZINC01767938 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1398 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3428 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.3931 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1398 5 Br1 -0.9072 -2.7031 -0.0038 Br 1 <0> -0.1075 6 Br2 1.8261 2.1833 -0.0037 Br 1 <0> -0.1075 7 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1362 8 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1362 9 H3 -1.8592 -0.5245 0.9070 H 1 <0> 0.1362 10 H4 -1.8762 -0.5150 -0.8728 H 1 <0> 0.1362 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 9 1 9 4 10 1 @MOLECULE ZINC08791331 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1541 1.5159 0.0886 C.3 1 <0> -0.1496 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0558 3 H1 -1.0553 -0.2662 0.0390 H 1 <0> 0.0767 4 C3 0.7199 -0.6475 1.1604 C.2 1 <0> -0.1458 5 C4 0.0556 -1.3877 2.0130 C.2 1 <0> -0.1481 6 C5 0.7735 -2.0311 3.1714 C.3 1 <0> -0.0569 7 H2 1.8308 -1.7690 3.1344 H 1 <0> 0.0701 8 C6 0.6215 -3.5511 3.0848 C.3 1 <0> -0.1459 9 C7 0.1700 -1.5322 4.4859 C.3 1 <0> -0.0879 10 C8 0.8988 -2.1855 5.6619 C.3 1 <0> -0.1512 11 C9 0.3220 -0.0123 4.5724 C.3 1 <0> -0.1465 12 C10 0.6055 -0.5029 -1.3125 C.3 1 <0> -0.0685 13 H3 1.6561 -0.2210 -1.3815 H 1 <0> 0.0780 14 C11 0.4454 -2.0344 -1.4363 C.3 1 <0> -0.1116 15 C12 0.1267 -2.3256 -2.9140 C.3 1 <0> -0.1382 16 C13 0.1271 -0.9581 -3.6409 C.3 1 <0> -0.0467 17 H4 -0.6093 -0.9182 -4.4435 H 1 <0> 0.0874 18 C14 -0.1839 0.0509 -2.5153 C.3 1 <0> -0.0448 19 C15 0.2422 1.4616 -2.8614 C.3 1 <0> -0.1222 20 C16 1.7350 1.5321 -3.1852 C.3 1 <0> -0.1106 21 C17 1.9994 0.6673 -4.4229 C.3 1 <0> -0.0360 22 H5 1.3571 1.0524 -5.2149 H 1 <0> 0.0746 23 C18 1.5399 -0.7352 -4.1526 C.2 1 <0> -0.0849 24 C19 2.3173 -1.7933 -4.3229 C.2 1 <0> -0.1496 25 C20 3.6939 -1.6454 -4.8020 C.2 1 <0> -0.1231 26 C21 4.1901 -0.4523 -5.0791 C.2 1 <0> -0.1026 27 C22 3.4130 0.8118 -4.9006 C.3 1 <0> -0.0110 28 C23 4.1962 1.8129 -4.0474 C.3 1 <0> -0.1016 29 C24 5.5944 1.9962 -4.6427 C.3 1 <0> -0.1213 30 C25 6.3555 0.6704 -4.6000 C.3 1 <0> 0.1079 31 H6 6.3912 0.3052 -3.5736 H 1 <0> 0.0615 32 C26 5.6270 -0.3491 -5.5579 C.3 1 <0> -0.1130 33 O1 7.6863 0.8699 -5.0808 O.3 1 <0> -0.5694 34 C27 3.3419 1.4239 -6.3010 C.3 1 <0> -0.1534 35 C28 -1.6817 0.0289 -2.2040 C.3 1 <0> -0.1464 36 H7 1.1626 1.7980 -0.2139 H 1 <0> 0.0567 37 H8 -0.5701 1.9917 -0.5727 H 1 <0> 0.0643 38 H9 -0.0220 1.8408 1.1140 H 1 <0> 0.0522 39 H10 1.7819 -0.4983 1.2876 H 1 <0> 0.1030 40 H11 -1.0064 -1.5369 1.8857 H 1 <0> 0.1042 41 H12 1.1407 -4.0164 3.9226 H 1 <0> 0.0585 42 H13 -0.4359 -3.8132 3.1218 H 1 <0> 0.0541 43 H14 1.0514 -3.9065 2.1483 H 1 <0> 0.0537 44 H15 -0.8873 -1.7943 4.5228 H 1 <0> 0.0685 45 H16 0.4689 -1.8301 6.5984 H 1 <0> 0.0536 46 H17 0.7905 -3.2683 5.6002 H 1 <0> 0.0575 47 H18 1.9562 -1.9234 5.6249 H 1 <0> 0.0533 48 H19 -0.1972 0.4531 3.7346 H 1 <0> 0.0569 49 H20 -0.1079 0.3431 5.5089 H 1 <0> 0.0514 50 H21 1.3794 0.2498 4.5354 H 1 <0> 0.0518 51 H22 1.3723 -2.5311 -1.1494 H 1 <0> 0.0590 52 H23 -0.3734 -2.3766 -0.8034 H 1 <0> 0.0619 53 H24 0.8908 -2.9757 -3.3402 H 1 <0> 0.0819 54 H25 -0.8537 -2.7942 -2.9997 H 1 <0> 0.0610 55 H26 -0.3265 1.8034 -3.7262 H 1 <0> 0.0591 56 H27 0.0298 2.1155 -2.0156 H 1 <0> 0.0795 57 H28 2.0181 2.5644 -3.3909 H 1 <0> 0.0701 58 H29 2.3123 1.1531 -2.3419 H 1 <0> 0.0689 59 H30 1.9314 -2.7785 -4.1061 H 1 <0> 0.1282 60 H31 4.3110 -2.5224 -4.9301 H 1 <0> 0.1109 61 H32 3.6754 2.7704 -4.0395 H 1 <0> 0.0781 62 H33 4.2809 1.4351 -3.0285 H 1 <0> 0.0661 63 H34 5.5069 2.3304 -5.6765 H 1 <0> 0.0758 64 H35 6.1381 2.7446 -4.0662 H 1 <0> 0.0698 65 H36 6.1181 -1.3172 -5.4591 H 1 <0> 0.0674 66 H37 5.6455 -0.0313 -6.6003 H 1 <0> 0.0855 67 H38 8.2283 0.0691 -5.0820 H 1 <0> 0.3785 68 H39 2.8486 2.3945 -6.2487 H 1 <0> 0.0567 69 H40 4.3507 1.5498 -6.6941 H 1 <0> 0.0635 70 H41 2.7757 0.7636 -6.9579 H 1 <0> 0.0534 71 H42 -1.8797 0.6456 -1.3273 H 1 <0> 0.0618 72 H43 -2.2359 0.4212 -3.0567 H 1 <0> 0.0521 73 H44 -1.9968 -0.9956 -2.0061 H 1 <0> 0.0569 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 44 1 21 10 45 1 22 10 46 1 23 10 47 1 24 11 48 1 25 11 49 1 26 11 50 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 51 1 32 14 52 1 33 15 16 1 34 15 53 1 35 15 54 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 35 1 41 19 20 1 42 19 55 1 43 19 56 1 44 20 21 1 45 20 57 1 46 20 58 1 47 21 22 1 48 21 27 1 49 21 23 1 50 23 24 2 51 24 25 1 52 24 59 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC13549494 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0478 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0848 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1234 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0522 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1197 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0436 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1443 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> 0.2723 9 O1 -3.1946 -3.1173 -1.1272 O.2 1 <0> -0.3867 10 C6 -3.7705 -2.4309 1.0318 C.2 1 <0> 0.3137 11 O2 -4.9003 -2.8484 0.9411 O.2 1 <0> -0.3958 12 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5256 13 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5477 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5397 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5648 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0563 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0576 18 H6 -3.4440 -1.9499 1.9419 H 1 <0> 0.1261 19 H7 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3855 20 H8 -1.9133 -0.1959 1.8244 H 1 <0> 0.3805 21 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3690 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 18 1 18 12 19 1 19 13 20 1 20 14 21 1 21 15 22 1 @MOLECULE ZINC03873028 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7309 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0145 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1287 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4955 5 O1 -1.9459 -1.0721 -0.8102 O.co2 1 <0> -0.7049 6 O2 -2.0029 -0.4029 1.1919 O.co2 1 <0> -0.6622 7 N1 0.5820 -0.4790 -1.2614 N.4 1 <0> -0.6064 8 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.1883 9 O3 2.4863 1.5362 1.1966 O.2 1 <0> -1.1635 10 O4 2.3848 1.7591 -1.3500 O.3 1 <0> -1.1651 11 O5 1.6735 3.7173 0.1348 O.3 1 <0> -1.1659 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0598 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0924 14 H4 0.0244 -0.1459 -2.0336 H 1 <0> 0.4155 15 H5 1.5242 -0.1293 -1.3514 H 1 <0> 0.4277 16 H6 0.5957 -1.4879 -1.2669 H 1 <0> 0.4055 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 9 2 14 8 10 1 15 8 11 1 @MOLECULE ZINC19796107 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3128 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1983 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5238 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6892 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.4988 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6589 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4295 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5560 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5350 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3007 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1272 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0364 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0875 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0513 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0931 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0884 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.1025 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3233 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1422 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7607 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2904 22 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.1047 23 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1161 24 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0977 25 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.3454 26 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.1159 27 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.1402 28 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -1.1051 29 P3 8.6523 3.6451 -8.8879 P.3 1 <0> 2.2216 30 O11 10.2108 3.6731 -8.7299 O.2 1 <0> -1.1975 31 O12 8.2742 2.8769 -10.1999 O.3 1 <0> -1.2118 32 O13 8.1090 5.1124 -8.9669 O.3 1 <0> -1.2133 33 O14 6.6472 2.7789 1.4397 O.3 1 <0> -0.5320 34 O15 4.2230 2.8660 2.2235 O.3 1 <0> -0.5452 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1704 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1802 37 H8 7.8078 1.3841 -1.0728 H 1 <0> 0.0748 38 H9 6.5681 0.1429 -1.3740 H 1 <0> 0.0599 39 H10 6.6849 2.6869 2.4016 H 1 <0> 0.3687 40 H11 4.7042 2.7287 3.0509 H 1 <0> 0.3789 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 33 39 1 41 34 40 1 @MOLECULE ZINC04623758 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3844 0.0097 C.ar 1 <0> -0.1835 2 C2 1.1700 2.0907 0.0021 C.ar 1 <0> -0.0947 3 C3 2.3804 1.4137 -0.0131 C.ar 1 <0> 0.0411 4 C4 2.4002 0.0268 -0.0207 C.ar 1 <0> -0.0947 5 C5 1.2143 -0.6811 -0.0132 C.ar 1 <0> -0.1835 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2076 7 N1 -1.1999 -0.7206 0.0101 N.pl3 1 <0> -0.8790 8 O1 3.5486 2.1100 -0.0209 O.3 1 <0> -0.4993 9 H1 -0.9591 1.9117 0.0260 H 1 <0> 0.1245 10 H2 1.1556 3.1706 0.0077 H 1 <0> 0.1279 11 H3 3.3431 -0.4996 -0.0329 H 1 <0> 0.1279 12 H4 1.2299 -1.7610 -0.0195 H 1 <0> 0.1244 13 H5 -2.0466 -0.2474 0.0211 H 1 <0> 0.3990 14 H6 -1.1864 -1.6905 0.0048 H 1 <0> 0.3990 15 H7 3.8951 2.3070 0.8601 H 1 <0> 0.3833 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE ZINC03873029 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7330 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0115 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1232 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4937 5 O1 -1.8957 -0.7288 -1.2096 O.co2 1 <0> -0.6676 6 O2 -2.0597 -0.7426 0.8957 O.co2 1 <0> -0.6985 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6083 8 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.1963 9 O3 2.4863 1.5362 1.1966 O.2 1 <0> -1.1571 10 O4 2.3848 1.7591 -1.3500 O.3 1 <0> -1.1618 11 O5 1.6735 3.7173 0.1348 O.3 1 <0> -1.1646 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0884 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0638 14 H4 0.0633 -0.1678 2.0352 H 1 <0> 0.4135 15 H5 0.6196 -1.5013 1.2434 H 1 <0> 0.3999 16 H6 1.5497 -0.1437 1.3247 H 1 <0> 0.4235 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 9 2 14 8 10 1 15 8 11 1 @MOLECULE ZINC04026293 50 53 0 0 0 SMALL USER_CHARGES 17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 0.8776 0.0992 -2.3847 C.3 1 <0> -0.1291 2 C2 1.1822 -0.3073 -0.9431 C.3 1 <0> -0.0518 3 C3 1.5418 -1.7768 -0.8633 C.3 1 <0> -0.1053 4 C4 0.3308 -2.5531 -0.3178 C.3 1 <0> -0.1150 5 C5 -0.9371 -2.0405 -0.9962 C.3 1 <0> -0.0700 6 H1 -0.6660 -1.9216 -2.0534 H 1 <0> 0.0719 7 C6 -1.2846 -0.6481 -0.5043 C.3 1 <0> -0.0605 8 H2 -1.6778 -0.0615 -1.3330 H 1 <0> 0.0732 9 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0806 10 H3 0.2233 -0.3701 1.0161 H 1 <0> 0.0795 11 C8 -0.0188 1.5328 0.0105 C.3 1 <0> -0.1155 12 C9 1.4847 1.9173 -0.0018 C.3 1 <0> -0.1590 13 C10 2.2657 0.6408 -0.3951 C.3 1 <0> 0.1048 14 H4 2.7449 0.2018 0.4736 H 1 <0> 0.0599 15 O1 3.2170 0.9341 -1.4164 O.3 1 <0> -0.5581 16 C11 -2.2925 -0.6030 0.6339 C.3 1 <0> -0.1122 17 C12 -3.5065 -1.4972 0.4204 C.3 1 <0> -0.0939 18 C13 -2.9914 -2.8942 0.1275 C.2 1 <0> -0.0057 19 C14 -3.4057 -3.9121 0.8741 C.2 1 <0> -0.2324 20 C15 -2.8626 -5.2551 0.6404 C.2 1 <0> 0.3917 21 O2 -3.4349 -6.2494 1.0495 O.2 1 <0> -0.4636 22 C16 -1.5640 -5.3560 -0.1308 C.3 1 <0> -0.1551 23 C17 -1.6381 -4.4492 -1.3541 C.3 1 <0> -0.1059 24 C18 -2.0558 -3.0390 -1.0228 C.3 1 <0> -0.0140 25 C19 -2.8905 -2.6243 -2.2434 C.3 1 <0> 0.0701 26 O3 -4.0228 -3.4880 -2.3619 O.3 1 <0> -0.5672 27 H5 0.6744 1.1694 -2.4252 H 1 <0> 0.0551 28 H6 1.7353 -0.1319 -3.0164 H 1 <0> 0.0626 29 H7 0.0058 -0.4498 -2.7406 H 1 <0> 0.0516 30 H8 2.3948 -1.9146 -0.1944 H 1 <0> 0.0650 31 H9 1.7998 -2.1505 -1.8557 H 1 <0> 0.0676 32 H10 0.2562 -2.4068 0.7600 H 1 <0> 0.0654 33 H11 0.4605 -3.6143 -0.5266 H 1 <0> 0.0709 34 H12 -0.5293 1.9259 -0.8656 H 1 <0> 0.0698 35 H13 -0.4964 1.9027 0.9202 H 1 <0> 0.0649 36 H14 1.6611 2.7044 -0.7359 H 1 <0> 0.0730 37 H15 1.7918 2.2540 0.9875 H 1 <0> 0.0652 38 H16 3.9265 1.5274 -1.1343 H 1 <0> 0.3755 39 H17 -1.7890 -0.9074 1.5541 H 1 <0> 0.0647 40 H18 -2.6316 0.4281 0.7551 H 1 <0> 0.0687 41 H19 -4.1086 -1.5180 1.3340 H 1 <0> 0.0780 42 H20 -4.1158 -1.1249 -0.3973 H 1 <0> 0.0825 43 H21 -4.1423 -3.7517 1.6521 H 1 <0> 0.1326 44 H22 -1.4232 -6.3015 -0.4243 H 1 <0> 0.0819 45 H23 -0.7320 -5.0501 0.5078 H 1 <0> 0.0979 46 H24 -2.3625 -4.8676 -2.0588 H 1 <0> 0.0864 47 H25 -0.6639 -4.4256 -1.8442 H 1 <0> 0.0805 48 H26 -3.2295 -1.5958 -2.1194 H 1 <0> 0.0518 49 H27 -2.2803 -2.6997 -3.1435 H 1 <0> 0.0516 50 H28 -4.5963 -3.2839 -3.1133 H 1 <0> 0.3810 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 43 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 26 1 51 25 48 1 52 25 49 1 53 26 50 1 @MOLECULE ZINC06020363 42 41 0 0 0 SMALL USER_CHARGES [3-carboxy-2-(4-carboxy-3-methyl-butanoyl)oxy-propyl]-trimethyl-ammonium @ATOM 1 C1 5.4093 3.7866 -1.1403 C.3 1 <0> -0.1549 2 C2 4.3957 3.9568 -0.0069 C.3 1 <0> -0.0581 3 H1 4.7071 3.3616 0.8514 H 1 <0> 0.0772 4 C3 4.3225 5.4314 0.3946 C.3 1 <0> -0.1543 5 C4 5.6454 5.8602 0.9751 C.2 1 <0> 0.4608 6 O1 6.5537 5.0678 1.0590 O.co2 1 <0> -0.6331 7 C5 3.0182 3.4880 -0.4799 C.3 1 <0> -0.1111 8 C6 3.0598 2.0076 -0.7586 C.2 1 <0> 0.4542 9 O2 4.0859 1.3908 -0.5956 O.2 1 <0> -0.4926 10 O3 1.9569 1.3743 -1.1878 O.3 1 <0> -0.3332 11 C7 2.0378 -0.0687 -1.3277 C.3 1 <0> 0.0918 12 H2 2.6751 -0.4748 -0.5423 H 1 <0> 0.0885 13 C8 2.6294 -0.4162 -2.6952 C.3 1 <0> -0.1852 14 C9 1.7775 0.1907 -3.7801 C.2 1 <0> 0.4613 15 O4 0.8609 0.9226 -3.4901 O.co2 1 <0> -0.6283 16 C10 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0070 17 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2701 18 C11 -0.0057 0.9462 0.4404 C.3 1 <0> -0.0448 19 C12 1.0884 -1.0809 1.1099 C.3 1 <0> -0.0540 20 C13 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0401 21 H3 6.3906 4.1206 -0.8034 H 1 <0> 0.0843 22 H4 5.4615 2.7361 -1.4264 H 1 <0> 0.0550 23 H5 5.0979 4.3819 -1.9987 H 1 <0> 0.0372 24 H6 4.0979 6.0364 -0.4838 H 1 <0> 0.0669 25 H7 3.5380 5.5667 1.1392 H 1 <0> 0.0624 26 H8 2.7457 4.0216 -1.3904 H 1 <0> 0.1073 27 H9 2.2794 3.6912 0.2953 H 1 <0> 0.0971 28 H10 3.6424 -0.0196 -2.7642 H 1 <0> 0.0933 29 H11 2.6542 -1.4992 -2.8159 H 1 <0> 0.0856 30 H12 0.6784 -1.7360 -1.4423 H 1 <0> 0.1338 31 H13 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1667 32 H14 0.9815 1.4006 0.5242 H 1 <0> 0.1245 33 H15 -0.5570 1.4218 -0.3708 H 1 <0> 0.1300 34 H16 -0.5483 1.0806 1.3761 H 1 <0> 0.1100 35 H17 0.7184 -0.9450 2.1262 H 1 <0> 0.1192 36 H18 1.1950 -2.1455 0.9015 H 1 <0> 0.1190 37 H19 2.0572 -0.5919 1.0075 H 1 <0> 0.1203 38 H20 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1214 39 H21 -1.0611 -2.2122 0.0890 H 1 <0> 0.1156 40 H22 -1.5377 -1.0117 1.3137 H 1 <0> 0.1160 41 O5 5.8148 7.1226 1.3989 O.co2 1 <0> -0.7775 42 O6 2.0369 -0.0818 -5.0686 O.co2 1 <0> -0.7551 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 2 12 5 41 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 2 17 8 10 1 18 10 11 1 19 11 12 1 20 11 13 1 21 11 16 1 22 13 14 1 23 13 28 1 24 13 29 1 25 14 15 2 26 14 42 1 27 16 17 1 28 16 30 1 29 16 31 1 30 17 18 1 31 17 19 1 32 17 20 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 @MOLECULE ZINC03876080 69 72 0 0 0 SMALL USER_CHARGES (10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate @ATOM 1 C1 0.9253 11.4294 5.7618 C.3 1 <0> -0.1548 2 C2 1.3569 9.9615 5.7554 C.3 1 <0> -0.1255 3 C3 1.1479 9.3746 4.3580 C.3 1 <0> -0.1212 4 C4 1.5795 7.9068 4.3515 C.3 1 <0> -0.1200 5 C5 1.3705 7.3199 2.9541 C.3 1 <0> -0.1100 6 C6 1.8021 5.8520 2.9476 C.3 1 <0> -0.1146 7 C7 1.5962 5.2740 1.5712 C.2 1 <0> 0.4571 8 O1 1.1500 5.9651 0.6862 O.2 1 <0> -0.5074 9 O2 1.9084 3.9913 1.3284 O.3 1 <0> -0.3456 10 C8 1.6839 3.5021 -0.0201 C.3 1 <0> 0.0974 11 H1 0.8441 4.0261 -0.4765 H 1 <0> 0.0874 12 C9 2.9610 3.6859 -0.8774 C.3 1 <0> -0.1377 13 C10 3.3450 2.2746 -1.3996 C.3 1 <0> -0.1134 14 C11 2.0131 1.5172 -1.3539 C.3 1 <0> -0.0819 15 H2 1.3781 1.8150 -2.1882 H 1 <0> 0.0795 16 C12 1.4243 1.9993 -0.0008 C.3 1 <0> -0.0603 17 C13 -0.0282 1.5641 0.0343 C.3 1 <0> -0.1047 18 C14 -0.0404 0.0273 0.0476 C.3 1 <0> -0.1211 19 C15 0.6923 -0.5539 -1.1580 C.3 1 <0> -0.0667 20 H3 0.1350 -0.3112 -2.0628 H 1 <0> 0.0714 21 C16 2.1172 0.0044 -1.2835 C.3 1 <0> -0.0765 22 H4 2.7098 -0.2883 -0.4168 H 1 <0> 0.0905 23 C17 2.7504 -0.5304 -2.5714 C.3 1 <0> -0.1134 24 C18 2.9140 -2.0476 -2.4584 C.3 1 <0> -0.0968 25 C19 1.5638 -2.6623 -2.1379 C.2 1 <0> -0.0171 26 C20 1.1686 -3.7049 -2.8681 C.2 1 <0> -0.2430 27 C21 -0.1202 -4.3483 -2.5913 C.2 1 <0> 0.3867 28 O3 -0.6915 -5.0190 -3.4255 O.2 1 <0> -0.4572 29 C22 -0.7003 -4.1312 -1.2073 C.3 1 <0> -0.1588 30 C23 -0.6569 -2.6303 -0.9239 C.3 1 <0> -0.1059 31 C24 0.7551 -2.0803 -1.0198 C.3 1 <0> -0.0288 32 C25 1.4636 -2.4057 0.2967 C.3 1 <0> -0.1505 33 C26 2.1873 1.3524 1.1569 C.3 1 <0> -0.1397 34 H5 1.0742 11.8475 6.7574 H 1 <0> 0.0538 35 H6 1.5227 11.9869 5.0405 H 1 <0> 0.0537 36 H7 -0.1285 11.4994 5.4922 H 1 <0> 0.0537 37 H8 0.7595 9.4040 6.4767 H 1 <0> 0.0609 38 H9 2.4107 9.8915 6.0250 H 1 <0> 0.0609 39 H10 1.7453 9.9322 3.6366 H 1 <0> 0.0626 40 H11 0.0941 9.4447 4.0884 H 1 <0> 0.0626 41 H12 0.9821 7.3492 5.0728 H 1 <0> 0.0645 42 H13 2.6333 7.8367 4.6211 H 1 <0> 0.0645 43 H14 1.9679 7.8774 2.2328 H 1 <0> 0.0716 44 H15 0.3166 7.3899 2.6845 H 1 <0> 0.0716 45 H16 1.2046 5.2945 3.6690 H 1 <0> 0.1046 46 H17 2.8559 5.7820 3.2172 H 1 <0> 0.1047 47 H18 3.7673 4.0905 -0.2655 H 1 <0> 0.0736 48 H19 2.7564 4.3520 -1.7155 H 1 <0> 0.0745 49 H20 4.0776 1.8063 -0.7423 H 1 <0> 0.0732 50 H21 3.7233 2.3279 -2.4205 H 1 <0> 0.0705 51 H22 -0.5476 1.9320 -0.8506 H 1 <0> 0.0651 52 H23 -0.5090 1.9471 0.9344 H 1 <0> 0.0664 53 H24 0.4418 -0.3240 0.9598 H 1 <0> 0.0767 54 H25 -1.0735 -0.3199 0.0369 H 1 <0> 0.0664 55 H26 2.1062 -0.2956 -3.4188 H 1 <0> 0.0661 56 H27 3.7265 -0.0677 -2.7168 H 1 <0> 0.0725 57 H28 3.2821 -2.4467 -3.4035 H 1 <0> 0.0776 58 H29 3.6200 -2.2805 -1.6613 H 1 <0> 0.0845 59 H30 1.7974 -4.0758 -3.6640 H 1 <0> 0.1337 60 H31 -1.6414 -4.4686 -1.1837 H 1 <0> 0.0828 61 H32 -0.1038 -4.6653 -0.4677 H 1 <0> 0.0990 62 H33 -1.2889 -2.1139 -1.6464 H 1 <0> 0.0690 63 H34 -1.0414 -2.4469 0.0793 H 1 <0> 0.0841 64 H35 0.9038 -1.9748 1.1268 H 1 <0> 0.0699 65 H36 1.5220 -3.4871 0.4203 H 1 <0> 0.0587 66 H37 2.4699 -1.9870 0.2808 H 1 <0> 0.0637 67 H38 2.0838 0.2689 1.0998 H 1 <0> 0.0665 68 H39 3.2418 1.6206 1.0919 H 1 <0> 0.0577 69 H40 1.7800 1.7070 2.1037 H 1 <0> 0.0607 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 41 1 13 4 42 1 14 5 6 1 15 5 43 1 16 5 44 1 17 6 7 1 18 6 45 1 19 6 46 1 20 7 8 2 21 7 9 1 22 9 10 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 47 1 28 12 48 1 29 13 14 1 30 13 49 1 31 13 50 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 33 1 37 17 18 1 38 17 51 1 39 17 52 1 40 18 19 1 41 18 53 1 42 18 54 1 43 19 20 1 44 19 31 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 55 1 50 23 56 1 51 24 25 1 52 24 57 1 53 24 58 1 54 25 31 1 55 25 26 2 56 26 27 1 57 26 59 1 58 27 28 2 59 27 29 1 60 29 30 1 61 29 60 1 62 29 61 1 63 30 31 1 64 30 62 1 65 30 63 1 66 31 32 1 67 32 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 33 69 1 @MOLECULE ZINC04026295 50 53 0 0 0 SMALL USER_CHARGES 17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -4.1491 0.2648 -0.0405 C.3 1 <0> -0.1319 2 C2 -2.9451 1.2241 -0.0311 C.3 1 <0> -0.0455 3 C3 -2.1378 0.9515 -1.2770 C.3 1 <0> -0.1046 4 C4 -0.7532 1.5896 -1.2362 C.3 1 <0> -0.1185 5 C5 -0.0128 1.0896 0.0080 C.3 1 <0> -0.0637 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0824 7 C6 -0.7600 1.5755 1.2484 C.3 1 <0> -0.0750 8 H2 -0.2472 1.1872 2.1432 H 1 <0> 0.0696 9 C7 -2.1797 1.0138 1.2786 C.3 1 <0> -0.0712 10 H3 -2.1609 -0.0572 1.5520 H 1 <0> 0.0831 11 C8 -3.0017 1.8307 2.3102 C.3 1 <0> -0.1182 12 C9 -3.6240 2.9977 1.5201 C.3 1 <0> -0.1580 13 C10 -3.4909 2.6561 0.0242 C.3 1 <0> 0.1106 14 H4 -2.8082 3.3455 -0.4687 H 1 <0> 0.0600 15 O1 -4.7750 2.7126 -0.6060 O.3 1 <0> -0.5626 16 C11 -0.7624 3.0968 1.3397 C.3 1 <0> -0.1195 17 C12 0.6789 3.6222 1.4281 C.3 1 <0> -0.0999 18 C13 1.4202 3.0938 0.2112 C.2 1 <0> -0.0065 19 C14 2.0017 3.9605 -0.6086 C.2 1 <0> -0.2360 20 C15 2.6303 3.4933 -1.8479 C.2 1 <0> 0.3913 21 O2 3.4415 4.1797 -2.4430 O.2 1 <0> -0.4631 22 C16 2.2297 2.1275 -2.3596 C.3 1 <0> -0.1573 23 C17 2.1990 1.1364 -1.2059 C.3 1 <0> -0.1069 24 C18 1.4202 1.6131 -0.0028 C.3 1 <0> -0.0199 25 C19 2.1334 0.9925 1.2047 C.3 1 <0> 0.0758 26 O3 3.4866 1.4498 1.2454 O.3 1 <0> -0.5673 27 H5 -4.7941 0.4828 0.8106 H 1 <0> 0.0542 28 H6 -4.7110 0.3961 -0.9653 H 1 <0> 0.0624 29 H7 -3.7946 -0.7638 0.0263 H 1 <0> 0.0472 30 H8 -2.0285 -0.1287 -1.3982 H 1 <0> 0.0650 31 H9 -2.6820 1.3403 -2.1416 H 1 <0> 0.0663 32 H10 -0.8406 2.6745 -1.2090 H 1 <0> 0.0673 33 H11 -0.1978 1.2955 -2.1308 H 1 <0> 0.0688 34 H12 -3.7902 1.2085 2.7478 H 1 <0> 0.0640 35 H13 -2.3605 2.2034 3.1116 H 1 <0> 0.0695 36 H14 -3.1025 3.9293 1.7412 H 1 <0> 0.0694 37 H15 -4.6796 3.1042 1.7830 H 1 <0> 0.0705 38 H16 -5.1754 3.5928 -0.6046 H 1 <0> 0.3749 39 H17 -1.2957 3.4149 2.2372 H 1 <0> 0.0772 40 H18 -1.2411 3.5273 0.4629 H 1 <0> 0.0726 41 H19 1.1465 3.2781 2.3456 H 1 <0> 0.0818 42 H20 0.6691 4.7133 1.4061 H 1 <0> 0.0770 43 H21 2.0118 5.0155 -0.3606 H 1 <0> 0.1324 44 H22 1.3216 2.1804 -2.7750 H 1 <0> 0.0905 45 H23 2.9567 1.7939 -3.1090 H 1 <0> 0.0925 46 H24 3.2254 0.9287 -0.8904 H 1 <0> 0.0845 47 H25 1.7583 0.1987 -1.5537 H 1 <0> 0.0775 48 H26 1.6220 1.2890 2.1205 H 1 <0> 0.0537 49 H27 2.1195 -0.0938 1.1161 H 1 <0> 0.0525 50 H28 3.9991 1.0965 1.9855 H 1 <0> 0.3813 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 43 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 26 1 51 25 48 1 52 25 49 1 53 26 50 1 @MOLECULE ZINC13549494 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0469 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0844 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1194 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0459 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1283 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0401 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1466 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.2740 9 O1 -3.3540 -2.9406 -1.0104 O.2 1 <0> -0.3835 10 C6 -3.5999 -2.6182 1.2917 C.2 1 <0> 0.3045 11 O2 -4.7360 -3.0281 1.3008 O.2 1 <0> -0.3926 12 O3 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5132 13 O4 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5488 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5263 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5648 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0554 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0563 18 H6 -3.1380 -2.2867 2.2099 H 1 <0> 0.1272 19 H7 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3752 20 H8 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3768 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3650 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 18 1 18 12 19 1 19 13 20 1 20 14 21 1 21 15 22 1 @MOLECULE ZINC04026296 50 53 0 0 0 SMALL USER_CHARGES 17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1261 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0441 3 C3 -0.8806 3.1026 1.2741 C.3 1 <0> -0.1086 4 C4 0.4537 3.7833 1.5033 C.3 1 <0> -0.1213 5 C5 0.9900 3.3774 2.8808 C.3 1 <0> -0.0654 6 H1 0.2685 3.6424 3.6536 H 1 <0> 0.0842 7 C6 1.2277 1.8667 2.8849 C.3 1 <0> -0.0768 8 H2 1.9823 1.6355 2.1331 H 1 <0> 0.0734 9 C7 -0.0289 1.0999 2.5495 C.3 1 <0> -0.0714 10 H3 0.2280 0.0461 2.4420 H 1 <0> 0.0746 11 C8 -1.1164 1.2441 3.6300 C.3 1 <0> -0.1167 12 C9 -2.4050 0.7892 2.9071 C.3 1 <0> -0.1592 13 C10 -2.1529 0.9765 1.3995 C.3 1 <0> 0.1034 14 H4 -2.8897 1.6608 0.9789 H 1 <0> 0.0566 15 O1 -2.2160 -0.2850 0.7310 O.3 1 <0> -0.5617 16 C11 1.7670 1.4192 4.2453 C.3 1 <0> -0.1137 17 C12 3.1061 2.0777 4.5359 C.3 1 <0> -0.0960 18 C13 2.9209 3.5805 4.4090 C.2 1 <0> -0.0154 19 C14 3.2655 4.3581 5.4318 C.2 1 <0> -0.2344 20 C15 3.0133 5.8036 5.3477 C.2 1 <0> 0.3910 21 O2 3.6550 6.6059 5.9931 O.2 1 <0> -0.4581 22 C16 1.9034 6.2339 4.4073 C.3 1 <0> -0.1563 23 C17 2.1751 5.5926 3.0469 C.3 1 <0> -0.1094 24 C18 2.3177 4.0931 3.1388 C.3 1 <0> -0.0201 25 C19 3.2666 3.6701 2.0156 C.3 1 <0> 0.0708 26 O3 4.5331 4.3066 2.1971 O.3 1 <0> -0.5687 27 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0659 28 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0510 29 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0536 30 H8 -1.2855 3.4281 0.3159 H 1 <0> 0.0651 31 H9 -1.5664 3.3917 2.0705 H 1 <0> 0.0656 32 H10 0.3262 4.8651 1.4651 H 1 <0> 0.0735 33 H11 1.1565 3.4707 0.7309 H 1 <0> 0.0701 34 H12 -0.9028 0.5945 4.4788 H 1 <0> 0.0677 35 H13 -1.2027 2.2820 3.9517 H 1 <0> 0.0692 36 H14 -2.6048 -0.2599 3.1248 H 1 <0> 0.0727 37 H15 -3.2478 1.4032 3.2246 H 1 <0> 0.0668 38 H16 -3.0821 -0.7123 0.7785 H 1 <0> 0.3756 39 H17 1.0623 1.7060 5.0258 H 1 <0> 0.0678 40 H18 1.8860 0.3357 4.2485 H 1 <0> 0.0710 41 H19 3.8456 1.7340 3.8126 H 1 <0> 0.0801 42 H20 3.4337 1.8296 5.5455 H 1 <0> 0.0796 43 H21 3.7242 3.9329 6.3123 H 1 <0> 0.1342 44 H22 1.8989 7.2310 4.3311 H 1 <0> 0.0820 45 H23 0.9409 5.8950 4.7903 H 1 <0> 0.0957 46 H24 3.0944 6.0104 2.6365 H 1 <0> 0.0842 47 H25 1.3496 5.8285 2.3754 H 1 <0> 0.0849 48 H26 3.3971 2.5882 2.0384 H 1 <0> 0.0560 49 H27 2.8461 3.9652 1.0543 H 1 <0> 0.0562 50 H28 5.1860 4.0836 1.5195 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 43 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 26 1 51 25 48 1 52 25 49 1 53 26 50 1 @MOLECULE ZINC12495314 30 30 0 0 0 SMALL USER_CHARGES [2-hydroxy-4-[(1R)-1-hydroxy-2-methylamino-ethyl]phenyl] hydrogen sulfate @ATOM 1 C1 -1.2964 3.4833 8.2526 C.3 1 <0> -0.0433 2 C2 -0.6462 4.0255 5.9842 C.3 1 <0> -0.0443 3 C3 -0.4104 5.1786 5.0067 C.3 1 <0> 0.1434 4 H1 0.3718 5.8305 5.3956 H 1 <0> 0.1312 5 C4 0.0146 4.6257 3.6707 C.ar 1 <0> -0.1469 6 C5 -0.9402 4.2201 2.7568 C.ar 1 <0> -0.1005 7 C6 -0.5555 3.7179 1.5276 C.ar 1 <0> -0.1052 8 C7 0.7898 3.6088 1.2140 C.ar 1 <0> 0.1261 9 C8 1.7508 4.0167 2.1341 C.ar 1 <0> 0.1223 10 C9 1.3583 4.5249 3.3620 C.ar 1 <0> -0.1176 11 O1 3.0723 3.9164 1.8290 O.3 1 <0> -0.4759 12 O2 1.1700 3.1094 0.0076 O.3 1 <0> -0.7091 13 S1 1.3708 1.6007 -0.0024 S.o2 1 <0> 2.7518 14 O3 1.9822 1.2642 1.2353 O.2 1 <0> -1.0628 15 O4 1.9585 1.2775 -1.2552 O.2 1 <0> -1.0426 16 O5 -1.6188 5.9253 4.8505 O.3 1 <0> -0.5517 17 H2 -2.0832 2.8277 7.8794 H 1 <0> 0.1224 18 H3 -0.3793 2.9100 8.3875 H 1 <0> 0.1230 19 H4 -1.6019 3.9101 9.2080 H 1 <0> 0.1238 20 H5 -1.4285 3.3736 5.5952 H 1 <0> 0.1392 21 H6 0.2755 3.4559 6.1033 H 1 <0> 0.1469 22 H7 -1.9889 4.3001 3.0019 H 1 <0> 0.1311 23 H8 -1.3034 3.4063 0.8135 H 1 <0> 0.1519 24 H9 2.1022 4.8418 4.0780 H 1 <0> 0.1389 25 H10 3.4371 4.7014 1.3980 H 1 <0> 0.3932 26 H11 -2.3597 5.4073 4.5073 H 1 <0> 0.3893 27 N1 -1.0616 4.5748 7.2886 N.4 1 <0> -0.5150 28 H12 -0.3227 5.1907 7.6476 H 1 <0> 0.4336 29 H13 -1.9277 5.1132 7.1690 H 1 <0> 0.4361 30 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -1.0891 @BOND 1 1 17 1 2 1 18 1 3 1 19 1 4 1 27 1 5 2 3 1 6 2 20 1 7 2 21 1 8 2 27 1 9 3 4 1 10 3 5 1 11 3 16 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 22 1 16 7 8 ar 17 7 23 1 18 8 9 ar 19 8 12 1 20 9 10 ar 21 9 11 1 22 10 24 1 23 11 25 1 24 12 13 1 25 13 14 2 26 13 15 2 27 13 30 1 28 16 26 1 29 27 28 1 30 27 29 1 @MOLECULE ZINC34194045 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3221 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4651 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0285 4 H1 1.3381 2.5972 0.8933 H 1 <0> 0.1218 5 C3 1.3376 2.8619 -1.2447 C.3 1 <0> 0.0122 6 H2 1.2799 2.2393 -2.1375 H 1 <0> 0.0947 7 C4 2.6323 3.6331 -1.2529 C.2 1 <0> 0.4761 8 O2 3.6934 3.0419 -1.3582 O.co2 1 <0> -0.6746 9 O3 2.6187 4.8483 -1.1542 O.co2 1 <0> -0.6878 10 O4 0.2390 3.7756 -1.2293 O.3 1 <0> -0.5552 11 O5 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5224 12 H3 -0.9568 1.7306 0.0160 H 1 <0> 0.0994 13 H4 0.2264 4.3626 -0.4609 H 1 <0> 0.3752 14 H5 2.3916 0.4739 -0.7833 H 1 <0> 0.3751 @BOND 1 1 2 2 2 1 3 1 3 1 12 1 4 3 4 1 5 3 5 1 6 3 11 1 7 5 6 1 8 5 7 1 9 5 10 1 10 7 8 2 11 7 9 1 12 10 13 1 13 11 14 1 @MOLECULE ZINC01532766 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.1260 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2375 3 C2 0.8734 -0.4227 -1.5329 C.3 1 <0> -0.1083 4 C3 0.9658 -1.9439 -1.6683 C.3 1 <0> -0.1106 5 C4 1.7007 -2.2970 -2.9630 C.3 1 <0> -0.0448 6 H1 1.2046 -1.8150 -3.8054 H 1 <0> 0.1356 7 C5 1.6844 -3.7912 -3.1584 C.2 1 <0> 0.4906 8 O1 0.6411 -4.3587 -3.4336 O.co2 1 <0> -0.6316 9 O2 2.7147 -4.4326 -3.0411 O.co2 1 <0> -0.6707 10 N1 3.0907 -1.8291 -2.8802 N.4 1 <0> -0.6138 11 H2 1.0001 2.1870 0.0043 H 1 <0> 0.0769 12 H3 -0.5497 2.1708 -0.8711 H 1 <0> 0.0792 13 H4 -0.5327 2.1613 0.9088 H 1 <0> 0.1072 14 H5 0.3274 -0.0147 -2.3835 H 1 <0> 0.0929 15 H6 1.8772 0.0015 -1.5082 H 1 <0> 0.0712 16 H7 1.5118 -2.3519 -0.8177 H 1 <0> 0.0920 17 H8 -0.0380 -2.3681 -1.6931 H 1 <0> 0.1204 18 H9 3.5754 -2.0619 -3.7340 H 1 <0> 0.4336 19 H10 3.1016 -0.8286 -2.7494 H 1 <0> 0.4108 20 H11 3.5499 -2.2752 -2.1004 H 1 <0> 0.4329 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 10 1 15 7 8 2 16 7 9 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE ZINC01532765 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1241 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1181 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> -0.1142 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.1030 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1529 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1186 7 O1 2.8686 -0.4547 2.3884 O.3 1 <0> -0.5699 8 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0638 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0650 10 H3 1.9269 1.7038 -0.8972 H 1 <0> 0.0639 11 H4 1.4019 3.1452 0.0056 H 1 <0> 0.0693 12 H5 3.1793 1.9258 1.2314 H 1 <0> 0.0688 13 H6 1.6465 1.9000 2.1359 H 1 <0> 0.0693 14 H7 2.6876 -0.3328 0.3339 H 1 <0> 0.0540 15 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0637 16 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0704 17 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0655 18 H11 0.5123 -0.3556 -0.8948 H 1 <0> 0.0631 19 H12 2.9205 -1.4184 2.4488 H 1 <0> 0.3780 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 7 1 13 4 14 1 14 5 6 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 @MOLECULE ZINC06020365 17 16 0 0 0 SMALL USER_CHARGES 4-hydroxy-3-methyl-butanoic acid @ATOM 1 C1 -2.4657 0.1423 -1.2929 C.3 1 <0> -0.1409 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0736 3 H1 -2.3587 0.2426 0.8564 H 1 <0> 0.0758 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1536 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4618 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6341 7 C5 -3.8099 1.6719 0.1549 C.3 1 <0> 0.0787 8 O2 -4.8735 0.7248 0.2720 O.3 1 <0> -0.5725 9 H2 -3.2845 -0.5772 -1.2929 H 1 <0> 0.0451 10 H3 -2.5859 0.8295 -2.1304 H 1 <0> 0.0351 11 H4 -1.5175 -0.3864 -1.3898 H 1 <0> 0.0810 12 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0629 13 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0641 14 H7 -3.7852 2.3022 1.0439 H 1 <0> 0.0396 15 H8 -3.9715 2.2927 -0.7263 H 1 <0> 0.0400 16 H9 -5.7489 1.1256 0.3619 H 1 <0> 0.3683 17 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7777 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 17 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 @MOLECULE ZINC01532749 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1470 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1251 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0512 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.1370 5 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4859 6 O1 -1.0650 -2.5627 1.1714 O.co2 1 <0> -0.6295 7 O2 -1.7461 -2.7250 -0.8209 O.co2 1 <0> -0.6644 8 N1 -2.1072 -0.1473 -1.2339 N.4 1 <0> -0.6148 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0932 10 N2 1.3968 3.5202 0.0076 N.pl3 1 <0> -0.6984 11 C6 2.5720 4.2202 0.0002 C.cat 1 <0> 0.7432 12 N3 2.5540 5.5520 0.0075 N.pl3 1 <0> -0.7933 13 N4 3.7344 3.5700 -0.0144 N.pl3 1 <0> -0.7910 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0726 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0948 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0904 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1190 18 H6 -3.0538 -0.4965 -1.2267 H 1 <0> 0.4383 19 H7 -2.1205 0.8587 -1.3113 H 1 <0> 0.4083 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.1006 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0967 22 H10 0.5503 3.9937 0.0183 H 1 <0> 0.4349 23 H11 1.7074 6.0255 0.0181 H 1 <0> 0.4411 24 H12 3.7475 2.6001 -0.0198 H 1 <0> 0.4408 25 H13 4.5677 4.0664 -0.0197 H 1 <0> 0.4423 26 H14 3.3873 6.0484 0.0022 H 1 <0> 0.4426 27 H15 -1.6103 -0.5386 -2.0201 H 1 <0> 0.4332 @BOND 1 1 2 1 2 1 9 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 18 1 14 8 19 1 15 8 27 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 26 1 25 13 24 1 26 13 25 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3204 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4554 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0136 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1277 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0585 6 H2 1.3207 2.2164 2.1407 H 1 <0> 0.0990 7 C4 2.6759 3.6315 1.2453 C.3 1 <0> 0.0740 8 H3 2.7166 4.2636 0.3583 H 1 <0> 0.0912 9 C5 2.7569 4.5054 2.4986 C.3 1 <0> 0.0097 10 H4 2.7162 3.8732 3.3856 H 1 <0> 0.0869 11 C6 4.0516 5.2766 2.4903 C.2 1 <0> 0.4717 12 O2 4.0363 6.4927 2.4050 O.co2 1 <0> -0.6929 13 O3 5.1145 4.6844 2.5690 O.co2 1 <0> -0.6797 14 O4 1.6583 5.4191 2.5140 O.3 1 <0> -0.5406 15 O5 3.7745 2.7177 1.2299 O.3 1 <0> -0.5150 16 O6 0.2628 3.7622 1.2691 O.3 1 <0> -0.5320 17 O7 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5202 18 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.1036 19 H6 1.6311 6.0143 1.7523 H 1 <0> 0.3650 20 H7 3.8017 2.1225 1.9916 H 1 <0> 0.3651 21 H8 0.2356 4.3574 0.5074 H 1 <0> 0.3741 22 H9 2.4062 0.4657 0.7467 H 1 <0> 0.3752 @BOND 1 1 2 2 2 1 3 1 3 1 18 1 4 3 4 1 5 3 5 1 6 3 17 1 7 5 6 1 8 5 7 1 9 5 16 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 19 1 19 15 20 1 20 16 21 1 21 17 22 1 @MOLECULE ZINC01532732 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2014 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3187 3 O1 0.0203 -0.6136 1.0447 O.2 1 <0> -0.4104 4 C3 -0.0001 -0.7403 -1.2893 C.2 1 <0> 0.3195 5 O2 -0.0183 -0.1308 -2.3319 O.2 1 <0> -0.4111 6 C4 0.0203 -2.2471 -1.2976 C.3 1 <0> -0.2042 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1046 8 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0947 9 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0941 10 H4 0.0350 -2.6159 -0.2720 H 1 <0> 0.0928 11 H5 -0.8695 -2.6198 -1.8049 H 1 <0> 0.1014 12 H6 0.9102 -2.5955 -1.8218 H 1 <0> 0.1013 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE ZINC01532731 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1316 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1543 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0093 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.6388 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1280 6 C5 1.3960 3.5852 0.0080 C.3 1 <0> -0.0524 7 H1 0.7936 3.9450 -0.8262 H 1 <0> 0.1356 8 C6 2.8032 4.1074 -0.1265 C.2 1 <0> 0.4853 9 O1 3.4009 3.9840 -1.1819 O.co2 1 <0> -0.6308 10 O2 3.3439 4.6533 0.8202 O.co2 1 <0> -0.6656 11 N2 0.8161 4.0601 1.2714 N.4 1 <0> -0.6143 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0877 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0660 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0969 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0924 16 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.1325 17 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1351 18 H8 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4379 19 H9 -0.9254 -2.3367 0.8222 H 1 <0> 0.4364 20 H10 1.9439 1.6943 0.8826 H 1 <0> 0.0858 21 H11 1.9269 1.7038 -0.8972 H 1 <0> 0.1145 22 H12 1.3736 3.7270 2.0436 H 1 <0> 0.4326 23 H13 0.8024 5.0690 1.2769 H 1 <0> 0.4376 24 H14 -0.1261 3.7104 1.3614 H 1 <0> 0.4084 25 H15 -2.3600 -2.3517 0.0120 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 5 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 18 1 12 4 19 1 13 4 25 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 8 1 19 6 11 1 20 8 9 2 21 8 10 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3260 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4533 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0109 4 H1 1.3381 2.5972 0.8933 H 1 <0> 0.1413 5 C3 1.3376 2.8619 -1.2447 C.3 1 <0> 0.0550 6 H2 0.5529 3.6164 -1.1895 H 1 <0> 0.1113 7 C4 2.7022 3.5498 -1.3184 C.3 1 <0> 0.0747 8 H3 3.4869 2.7953 -1.3736 H 1 <0> 0.0976 9 C5 2.7594 4.4372 -2.5635 C.3 1 <0> 0.0100 10 H4 1.9747 5.1917 -2.5083 H 1 <0> 0.0880 11 C6 4.1035 5.1147 -2.6362 C.2 1 <0> 0.4718 12 O2 4.8672 4.8575 -3.5512 O.co2 1 <0> -0.6920 13 O3 4.4273 5.9201 -1.7801 O.co2 1 <0> -0.6805 14 O4 2.5670 3.6343 -3.7299 O.3 1 <0> -0.5404 15 O5 2.8946 4.3527 -0.1521 O.3 1 <0> -0.5279 16 O6 1.1452 2.0590 -2.4110 O.3 1 <0> -0.5338 17 O7 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5347 18 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.0996 19 H6 3.2307 2.9402 -3.8434 H 1 <0> 0.3653 20 H7 2.2310 5.0468 -0.0385 H 1 <0> 0.3683 21 H8 1.8088 1.3649 -2.5246 H 1 <0> 0.3695 22 H9 2.3916 0.4739 -0.7833 H 1 <0> 0.3733 @BOND 1 1 2 2 2 1 3 1 3 1 18 1 4 3 4 1 5 3 5 1 6 3 17 1 7 5 6 1 8 5 7 1 9 5 16 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 19 1 19 15 20 1 20 16 21 1 21 17 22 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3212 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4549 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0146 4 H1 1.3381 2.5972 0.8933 H 1 <0> 0.1358 5 C3 1.3376 2.8619 -1.2447 C.3 1 <0> 0.0572 6 H2 1.2799 2.2393 -2.1375 H 1 <0> 0.1127 7 C4 2.6520 3.6449 -1.2530 C.3 1 <0> 0.0724 8 H3 3.4872 2.9518 -1.3543 H 1 <0> 0.1039 9 C5 2.6556 4.6230 -2.4295 C.3 1 <0> 0.0113 10 H4 1.8204 5.3162 -2.3282 H 1 <0> 0.0961 11 C6 3.9503 5.3942 -2.4377 C.2 1 <0> 0.4724 12 O2 4.7354 5.2575 -3.3604 O.co2 1 <0> -0.6918 13 O3 4.2126 6.1548 -1.5216 O.co2 1 <0> -0.6798 14 O4 2.5260 3.8967 -3.6533 O.3 1 <0> -0.5535 15 O5 2.7816 4.3713 -0.0292 O.3 1 <0> -0.5275 16 O6 0.2390 3.7756 -1.2293 O.3 1 <0> -0.5458 17 O7 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5328 18 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.1048 19 H6 3.2366 3.2597 -3.8097 H 1 <0> 0.3690 20 H7 2.0710 5.0082 0.1272 H 1 <0> 0.3634 21 H8 0.2264 4.3626 -0.4609 H 1 <0> 0.3733 22 H9 2.3916 0.4739 -0.7833 H 1 <0> 0.3782 @BOND 1 1 2 2 2 1 3 1 3 1 18 1 4 3 4 1 5 3 5 1 6 3 17 1 7 5 6 1 8 5 7 1 9 5 16 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 19 1 19 15 20 1 20 16 21 1 21 17 22 1 @MOLECULE ZINC03873264 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0155 1.2953 0.0092 C.2 1 <0> 0.1159 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4463 3 C2 -1.2768 -0.4681 0.0126 C.2 1 <0> -0.2853 4 C3 -2.1139 0.6340 0.0270 C.2 1 <0> 0.4299 5 N2 -1.3068 1.7313 0.0298 N.pl3 1 <0> -0.5198 6 C4 -1.7473 3.1285 0.0434 C.3 1 <0> 0.3311 7 H1 -2.6614 3.2420 -0.5394 H 1 <0> 0.1050 8 C5 -1.9751 3.6063 1.4996 C.3 1 <0> 0.0785 9 H2 -1.2291 3.1841 2.1729 H 1 <0> 0.0896 10 C6 -1.7818 5.1391 1.3406 C.3 1 <0> 0.0416 11 H3 -1.4281 5.5840 2.2706 H 1 <0> 0.0847 12 C7 -0.6970 5.2205 0.2451 C.3 1 <0> 0.0562 13 H4 0.2809 5.3683 0.7034 H 1 <0> 0.0970 14 O1 -0.7153 3.9817 -0.4765 O.3 1 <0> -0.3528 15 C8 -1.0051 6.3793 -0.7053 C.3 1 <0> 0.0663 16 O2 0.0620 6.5211 -1.6451 O.3 1 <0> -0.5614 17 O3 -2.9933 5.7624 0.9096 O.3 1 <0> -0.5342 18 O4 -3.2980 3.2964 1.9424 O.3 1 <0> -0.5124 19 O5 -3.4674 0.6236 0.0403 O.3 1 <0> -0.6646 20 C9 -1.6914 -1.8750 0.0088 C.2 1 <0> 0.6176 21 O6 -2.8744 -2.1608 0.0189 O.2 1 <0> -0.5678 22 N3 -0.7624 -2.8513 -0.0058 N.am 1 <0> -0.8684 23 H5 0.8575 1.9310 0.0042 H 1 <0> 0.1794 24 H6 -1.9338 6.1751 -1.2381 H 1 <0> 0.0634 25 H7 -1.1098 7.3008 -0.1327 H 1 <0> 0.0527 26 H8 -0.0662 7.2387 -2.2804 H 1 <0> 0.3780 27 H9 -2.9239 6.7202 0.7957 H 1 <0> 0.3732 28 H10 -3.4854 3.5772 2.8486 H 1 <0> 0.3729 29 H11 0.1804 -2.6235 -0.0139 H 1 <0> 0.3969 30 H12 -1.0366 -3.7817 -0.0083 H 1 <0> 0.3831 @BOND 1 1 2 2 2 1 23 1 3 1 5 1 4 2 3 1 5 3 4 2 6 3 20 1 7 4 19 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 28 20 21 2 29 20 22 am 30 22 29 1 31 22 30 1 @MOLECULE ZINC12502114 50 50 0 0 0 SMALL USER_CHARGES (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 -7.0545 1.8313 2.8502 C.ar 1 <0> 0.0193 2 C2 -5.7855 2.3666 2.9517 C.ar 1 <0> -0.1358 3 C3 -5.4508 3.1536 4.0468 C.ar 1 <0> -0.0142 4 C4 -6.3935 3.3944 5.0394 C.ar 1 <0> -0.0459 5 C5 -7.6618 2.8603 4.9286 C.ar 1 <0> 0.0348 6 C6 -7.9916 2.0777 3.8367 C.ar 1 <0> -0.0627 7 N1 -9.3507 1.5022 3.7244 N.pl3 1 <0> 0.0305 8 O1 -9.6425 0.8125 2.7638 O.2 1 <0> -0.1420 9 O2 -10.1773 1.7183 4.5925 O.3 1 <0> -0.1468 10 N2 -6.0399 4.2271 6.2110 N.pl3 1 <0> 0.0315 11 O3 -6.8666 4.4377 7.0803 O.2 1 <0> -0.1455 12 O4 -4.9222 4.7018 6.3057 O.3 1 <0> -0.1289 13 S1 -3.8330 3.8388 4.1806 S.3 1 <0> 0.0979 14 C7 -2.9839 3.2538 2.6881 C.3 1 <0> -0.1872 15 C8 -1.5485 3.7833 2.6772 C.3 1 <0> 0.1513 16 H1 -1.0213 3.4223 3.5603 H 1 <0> 0.1297 17 C9 -0.8431 3.2973 1.4374 C.2 1 <0> 0.5017 18 O5 -0.4006 4.0959 0.6390 O.2 1 <0> -0.5385 19 N3 -0.7041 1.9752 1.2156 N.am 1 <0> -0.6966 20 C10 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0756 21 C11 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4589 22 O6 -0.5042 -0.6201 0.9098 O.co2 1 <0> -0.6356 23 N4 -1.5684 5.2482 2.6853 N.am 1 <0> -0.7101 24 C12 -0.5151 5.9337 3.1722 C.2 1 <0> 0.5228 25 O7 0.4491 5.3380 3.6037 O.2 1 <0> -0.5152 26 C13 -0.5355 7.4406 3.1805 C.3 1 <0> -0.1507 27 C14 0.7705 7.9650 3.7805 C.3 1 <0> -0.1162 28 C15 0.7498 9.4949 3.7889 C.3 1 <0> -0.0155 29 H2 -0.1401 9.8433 4.3132 H 1 <0> 0.1402 30 C16 1.9800 10.0101 4.4904 C.2 1 <0> 0.4586 31 O8 2.9248 10.3992 3.8455 O.co2 1 <0> -0.6168 32 H3 -7.3152 1.2192 1.9994 H 1 <0> 0.1768 33 H4 -5.0540 2.1735 2.1809 H 1 <0> 0.1716 34 H5 -8.3960 3.0501 5.6976 H 1 <0> 0.1851 35 H6 -3.5111 3.6148 1.8050 H 1 <0> 0.1115 36 H7 -2.9691 2.1639 2.6821 H 1 <0> 0.1248 37 H8 -1.0580 1.3365 1.8541 H 1 <0> 0.4072 38 H9 1.0042 1.8801 0.0026 H 1 <0> 0.0760 39 H10 -0.5455 1.8639 -0.8728 H 1 <0> 0.0751 40 H11 -2.3396 5.7247 2.3402 H 1 <0> 0.4048 41 H12 -0.6398 7.8082 2.1597 H 1 <0> 0.0864 42 H13 -1.3765 7.7892 3.7799 H 1 <0> 0.1099 43 H14 0.8748 7.5975 4.8014 H 1 <0> 0.1215 44 H15 1.6115 7.6164 3.1811 H 1 <0> 0.0934 45 H16 0.6511 10.9976 2.3852 H 1 <0> 0.4323 46 H17 1.5452 9.6822 1.8993 H 1 <0> 0.4366 47 O9 0.5827 -0.6618 -1.0138 O.co2 1 <0> -0.7512 48 O10 2.0263 10.0368 5.8316 O.co2 1 <0> -0.7013 49 N5 0.7088 9.9807 2.3984 N.4 1 <0> -0.6278 50 H18 -0.1178 9.5921 1.9293 H 1 <0> 0.4188 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 14 15 1 19 14 35 1 20 14 36 1 21 15 16 1 22 15 17 1 23 15 23 1 24 17 18 2 25 17 19 am 26 19 20 1 27 19 37 1 28 20 21 1 29 20 38 1 30 20 39 1 31 21 22 2 32 21 47 1 33 23 24 am 34 23 40 1 35 24 25 2 36 24 26 1 37 26 27 1 38 26 41 1 39 26 42 1 40 27 28 1 41 27 43 1 42 27 44 1 43 28 29 1 44 28 30 1 45 28 49 1 46 30 31 2 47 30 48 1 48 45 49 1 49 46 49 1 50 49 50 1 @MOLECULE ZINC00158593 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3949 0.0097 C.ar 1 <0> -0.1391 2 C2 1.1825 2.0809 0.0019 C.ar 1 <0> 0.0717 3 N1 2.3314 1.4354 -0.0125 N.ar 1 <0> -0.4978 4 C3 2.3947 0.1190 -0.0202 C.ar 1 <0> 0.0717 5 C4 1.2447 -0.6469 -0.0138 C.ar 1 <0> -0.1391 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0951 7 C6 -1.2562 -0.7817 0.0103 C.2 1 <0> 0.5202 8 O1 -2.3326 -0.2025 0.0241 O.co2 1 <0> -0.6799 9 O2 -1.2197 -2.0035 0.0034 O.co2 1 <0> -0.6798 10 H1 -0.9546 1.9304 0.0260 H 1 <0> 0.1360 11 H2 1.1784 3.1609 0.0074 H 1 <0> 0.1476 12 H3 3.3587 -0.3677 -0.0320 H 1 <0> 0.1476 13 H4 1.3042 -1.7252 -0.0208 H 1 <0> 0.1360 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 5 13 1 11 6 7 1 12 7 8 2 13 7 9 1 @MOLECULE ZINC12502116 50 50 0 0 0 SMALL USER_CHARGES (2R)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 -1.0808 7.5584 3.8348 C.ar 1 <0> 0.0200 2 C2 -1.1250 6.1820 3.9385 C.ar 1 <0> -0.1351 3 C3 -1.7383 5.5890 5.0353 C.ar 1 <0> -0.0133 4 C4 -2.3103 6.3840 6.0216 C.ar 1 <0> -0.0466 5 C5 -2.2576 7.7594 5.9138 C.ar 1 <0> 0.0345 6 C6 -1.6458 8.3463 4.8208 C.ar 1 <0> -0.0622 7 N1 -1.5964 9.8213 4.7060 N.pl3 1 <0> 0.0302 8 O1 -1.0585 10.3395 3.7440 O.2 1 <0> -0.1407 9 O2 -2.0936 10.5166 5.5736 O.3 1 <0> -0.1468 10 N2 -2.9701 5.7569 7.1889 N.pl3 1 <0> 0.0332 11 O3 -3.4710 6.4543 8.0527 O.2 1 <0> -0.1469 12 O4 -3.0120 4.5435 7.2855 O.3 1 <0> -0.1321 13 S1 -1.7971 3.8333 5.1720 S.3 1 <0> 0.0923 14 C7 -0.9480 3.2482 3.6795 C.3 1 <0> -0.1851 15 C8 -0.9273 1.7184 3.6711 C.3 1 <0> 0.1519 16 H1 -1.9499 1.3411 3.6788 H 1 <0> 0.1291 17 C9 -0.2219 1.2324 2.4312 C.2 1 <0> 0.4988 18 O5 0.7745 0.5480 2.5293 O.2 1 <0> -0.5327 19 N3 -0.6984 1.5583 1.2133 N.am 1 <0> -0.6973 20 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0752 21 C11 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4595 22 O6 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6369 23 N4 -0.2187 1.2331 4.8580 N.am 1 <0> -0.7103 24 C12 -0.4833 0.0047 5.3454 C.2 1 <0> 0.5224 25 O7 -1.3079 -0.6989 4.8015 O.2 1 <0> -0.5157 26 C13 0.2456 -0.4945 6.5663 C.3 1 <0> -0.1498 27 C14 -0.2374 -1.9056 6.9072 C.3 1 <0> -0.1122 28 C15 0.5025 -2.4125 8.1467 C.3 1 <0> -0.0165 29 H2 1.5777 -2.3498 7.9789 H 1 <0> 0.1402 30 C16 0.1179 -3.8455 8.4104 C.2 1 <0> 0.4558 31 O8 -0.7053 -4.1042 9.2561 O.co2 1 <0> -0.6187 32 H3 -0.6046 8.0201 2.9824 H 1 <0> 0.1774 33 H4 -0.6838 5.5673 3.1679 H 1 <0> 0.1722 34 H5 -2.6985 8.3779 6.6816 H 1 <0> 0.1850 35 H6 0.0746 3.6255 3.6718 H 1 <0> 0.1121 36 H7 -1.4752 3.6093 2.7964 H 1 <0> 0.1251 37 H8 -1.4954 2.1056 1.1349 H 1 <0> 0.4063 38 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0767 39 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0754 40 H11 0.4408 1.7958 5.2930 H 1 <0> 0.4047 41 H12 1.3169 -0.5155 6.3666 H 1 <0> 0.1094 42 H13 0.0456 0.1708 7.4062 H 1 <0> 0.0864 43 H14 -1.3088 -1.8846 7.1069 H 1 <0> 0.0927 44 H15 -0.0374 -2.5709 6.0673 H 1 <0> 0.1215 45 H16 0.4445 -0.6332 9.1807 H 1 <0> 0.4171 46 H17 -0.8537 -1.6280 9.4822 H 1 <0> 0.4355 47 O9 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7510 48 O10 0.6899 -4.8345 7.7058 O.co2 1 <0> -0.6996 49 N5 0.1521 -1.5984 9.3240 N.4 1 <0> -0.6268 50 H18 0.6324 -1.9749 10.1497 H 1 <0> 0.4356 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 14 15 1 19 14 35 1 20 14 36 1 21 15 16 1 22 15 17 1 23 15 23 1 24 17 18 2 25 17 19 am 26 19 20 1 27 19 37 1 28 20 21 1 29 20 38 1 30 20 39 1 31 21 22 2 32 21 47 1 33 23 24 am 34 23 40 1 35 24 25 2 36 24 26 1 37 26 27 1 38 26 41 1 39 26 42 1 40 27 28 1 41 27 43 1 42 27 44 1 43 28 29 1 44 28 30 1 45 28 49 1 46 30 31 2 47 30 48 1 48 45 49 1 49 46 49 1 50 49 50 1 @MOLECULE ZINC12502118 50 50 0 0 0 SMALL USER_CHARGES (2S)-2-amino-5-[[(1S)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 -1.2173 1.7509 0.0173 C.ar 1 <0> 0.0200 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1352 3 C3 1.1807 1.7877 0.0004 C.ar 1 <0> -0.0130 4 C4 1.1570 3.1775 0.0076 C.ar 1 <0> -0.0466 5 C5 -0.0511 3.8455 0.0222 C.ar 1 <0> 0.0347 6 C6 -1.2370 3.1335 0.0293 C.ar 1 <0> -0.0623 7 N1 -2.5303 3.8534 0.0445 N.pl3 1 <0> 0.0302 8 O1 -2.5494 5.0712 0.0508 O.2 1 <0> -0.1466 9 O2 -3.5755 3.2279 0.0507 O.3 1 <0> -0.1411 10 N2 2.4255 3.9403 0.0001 N.pl3 1 <0> 0.0329 11 O3 2.4039 5.1581 0.0064 O.2 1 <0> -0.1466 12 O4 3.4910 3.3502 -0.0125 O.3 1 <0> -0.1318 13 S1 2.7202 0.9308 -0.0177 S.3 1 <0> 0.0924 14 C7 2.2476 -0.8205 -0.0216 C.3 1 <0> -0.1852 15 C8 3.5074 -1.6887 -0.0372 C.3 1 <0> 0.1518 16 H1 4.1333 -1.4055 -0.8835 H 1 <0> 0.1292 17 C9 3.1167 -3.1386 -0.1643 C.2 1 <0> 0.4990 18 O5 3.4295 -3.9290 0.7008 O.2 1 <0> -0.5327 19 N3 2.4196 -3.5570 -1.2392 N.am 1 <0> -0.6974 20 C10 2.0398 -4.9665 -1.3628 C.3 1 <0> 0.0752 21 C11 1.2737 -5.1698 -2.6445 C.2 1 <0> 0.4594 22 O6 1.0662 -4.2334 -3.3794 O.co2 1 <0> -0.6368 23 N4 4.2521 -1.4910 1.2088 N.am 1 <0> -0.7099 24 C12 5.5802 -1.7181 1.2433 C.2 1 <0> 0.5223 25 O7 6.1587 -2.0861 0.2429 O.2 1 <0> -0.5149 26 C13 6.3463 -1.5147 2.5250 C.3 1 <0> -0.1502 27 C14 7.8234 -1.8390 2.2932 C.3 1 <0> -0.1160 28 C15 8.6012 -1.6325 3.5945 C.3 1 <0> -0.0158 29 H2 8.1456 -2.2248 4.3880 H 1 <0> 0.1401 30 C16 10.0306 -2.0683 3.3998 C.2 1 <0> 0.4585 31 O8 10.8905 -1.2450 3.1934 O.co2 1 <0> -0.6180 32 H3 -2.1452 1.1982 0.0191 H 1 <0> 0.1773 33 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1720 34 H5 -0.0703 4.9253 0.0278 H 1 <0> 0.1851 35 H6 1.6650 -1.0416 0.8727 H 1 <0> 0.1122 36 H7 1.6487 -1.0333 -0.9072 H 1 <0> 0.1249 37 H8 2.1694 -2.9248 -1.9311 H 1 <0> 0.4063 38 H9 2.9373 -5.5850 -1.3739 H 1 <0> 0.0768 39 H10 1.4139 -5.2496 -0.5165 H 1 <0> 0.0755 40 H11 3.7894 -1.1967 2.0089 H 1 <0> 0.4045 41 H12 6.2480 -0.4779 2.8465 H 1 <0> 0.0855 42 H13 5.9463 -2.1736 3.2958 H 1 <0> 0.1103 43 H14 7.9217 -2.8758 1.9717 H 1 <0> 0.1217 44 H15 8.2234 -1.1801 1.5224 H 1 <0> 0.0933 45 H16 9.0204 -0.0584 4.8534 H 1 <0> 0.4326 46 H17 8.9857 0.3594 3.2440 H 1 <0> 0.4358 47 O9 0.8218 -6.3912 -2.9697 O.co2 1 <0> -0.7509 48 O10 10.3486 -3.3712 3.4558 O.co2 1 <0> -0.6995 49 N5 8.5437 -0.2076 3.9656 N.4 1 <0> -0.6273 50 H18 7.5617 0.0770 4.0607 H 1 <0> 0.4182 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 14 15 1 19 14 35 1 20 14 36 1 21 15 16 1 22 15 17 1 23 15 23 1 24 17 18 2 25 17 19 am 26 19 20 1 27 19 37 1 28 20 21 1 29 20 38 1 30 20 39 1 31 21 22 2 32 21 47 1 33 23 24 am 34 23 40 1 35 24 25 2 36 24 26 1 37 26 27 1 38 26 41 1 39 26 42 1 40 27 28 1 41 27 43 1 42 27 44 1 43 28 29 1 44 28 30 1 45 28 49 1 46 30 31 2 47 30 48 1 48 45 49 1 49 46 49 1 50 49 50 1 @MOLECULE ZINC14419577 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3039 0.0092 C.2 1 <0> -0.0667 2 C2 1.2442 2.0465 0.0012 C.2 1 <0> 0.4768 3 O1 1.2369 3.2700 0.0082 O.2 1 <0> -0.5772 4 N1 2.4006 1.3835 -0.0134 N.2 1 <0> -0.6065 5 C3 2.3981 0.0509 -0.0206 C.2 1 <0> 0.4267 6 C4 1.1700 -0.6592 -0.0126 C.2 1 <0> -0.2182 7 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.3535 8 C5 1.2067 -2.0650 -0.0200 C.2 1 <0> 0.5371 9 O2 0.0683 -2.7833 -0.0134 O.3 1 <0> -0.6041 10 N3 2.4122 -2.6789 -0.0344 N.pl3 1 <0> -0.6423 11 C6 3.5620 -1.9485 -0.0411 C.2 1 <0> 0.6358 12 N4 3.5543 -0.6353 -0.0349 N.2 1 <0> -0.5717 13 N5 4.7650 -2.6049 -0.0552 N.pl3 1 <0> -0.8293 14 H1 -0.9569 1.8332 0.0255 H 1 <0> 0.1521 15 H2 4.7884 -3.5746 -0.0603 H 1 <0> 0.4086 16 H3 5.5931 -2.0998 -0.0601 H 1 <0> 0.4257 17 H4 2.4581 -3.6478 -0.0397 H 1 <0> 0.4067 @BOND 1 1 7 2 2 1 2 1 3 1 14 1 4 2 3 2 5 2 4 1 6 4 5 2 7 5 12 1 8 5 6 1 9 6 7 1 10 6 8 2 11 8 9 1 12 8 10 1 13 10 11 1 14 10 17 1 15 11 12 2 16 11 13 1 17 13 15 1 18 13 16 1 @MOLECULE ZINC02556396 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0447 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0834 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1135 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0534 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1179 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0595 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1194 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0142 9 H4 -3.1897 -2.2270 -1.3214 H 1 <0> 0.1368 10 C6 -2.8037 -4.0975 -0.3694 C.2 1 <0> 0.3172 11 O1 -3.4600 -4.7147 0.4347 O.2 1 <0> -0.4431 12 O2 -3.6866 -2.1317 0.6817 O.3 1 <0> -0.5339 13 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5411 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5433 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5418 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5653 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0636 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0487 19 H7 -2.2021 -4.6254 -1.0945 H 1 <0> 0.1089 20 H8 -3.4213 -2.4184 1.5663 H 1 <0> 0.3813 21 H9 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3758 22 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3745 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3736 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3821 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 23 16 24 1 @MOLECULE ZINC12502120 50 50 0 0 0 SMALL USER_CHARGES (2R)-2-amino-5-[[(1S)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 -1.2173 1.7509 0.0173 C.ar 1 <0> 0.0193 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1360 3 C3 1.1807 1.7877 0.0004 C.ar 1 <0> -0.0138 4 C4 1.1570 3.1775 0.0076 C.ar 1 <0> -0.0459 5 C5 -0.0511 3.8455 0.0222 C.ar 1 <0> 0.0350 6 C6 -1.2370 3.1335 0.0293 C.ar 1 <0> -0.0629 7 N1 -2.5303 3.8534 0.0445 N.pl3 1 <0> 0.0306 8 O1 -2.5494 5.0712 0.0508 O.2 1 <0> -0.1467 9 O2 -3.5755 3.2279 0.0507 O.3 1 <0> -0.1424 10 N2 2.4255 3.9403 0.0001 N.pl3 1 <0> 0.0313 11 O3 2.4039 5.1581 0.0064 O.2 1 <0> -0.1453 12 O4 3.4910 3.3502 -0.0125 O.3 1 <0> -0.1288 13 S1 2.7202 0.9308 -0.0177 S.3 1 <0> 0.0980 14 C7 2.2476 -0.8205 -0.0216 C.3 1 <0> -0.1871 15 C8 3.5074 -1.6887 -0.0372 C.3 1 <0> 0.1512 16 H1 4.1333 -1.4055 -0.8835 H 1 <0> 0.1298 17 C9 3.1167 -3.1386 -0.1643 C.2 1 <0> 0.5020 18 O5 3.4295 -3.9290 0.7008 O.2 1 <0> -0.5385 19 N3 2.4196 -3.5570 -1.2392 N.am 1 <0> -0.6967 20 C10 2.0398 -4.9665 -1.3628 C.3 1 <0> 0.0757 21 C11 1.2737 -5.1698 -2.6445 C.2 1 <0> 0.4588 22 O6 1.0662 -4.2334 -3.3794 O.co2 1 <0> -0.6355 23 N4 4.2521 -1.4910 1.2088 N.am 1 <0> -0.7098 24 C12 5.5802 -1.7181 1.2433 C.2 1 <0> 0.5225 25 O7 6.1587 -2.0861 0.2429 O.2 1 <0> -0.5151 26 C13 6.3463 -1.5147 2.5250 C.3 1 <0> -0.1505 27 C14 7.8234 -1.8390 2.2932 C.3 1 <0> -0.1163 28 C15 8.6012 -1.6325 3.5945 C.3 1 <0> -0.0155 29 H2 8.4309 -0.6209 3.9630 H 1 <0> 0.1401 30 C16 10.0726 -1.8324 3.3373 C.2 1 <0> 0.4586 31 O8 10.5996 -2.8804 3.6268 O.co2 1 <0> -0.6167 32 H3 -2.1452 1.1982 0.0191 H 1 <0> 0.1767 33 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1713 34 H5 -0.0703 4.9253 0.0278 H 1 <0> 0.1852 35 H6 1.6650 -1.0416 0.8727 H 1 <0> 0.1116 36 H7 1.6487 -1.0333 -0.9072 H 1 <0> 0.1245 37 H8 2.1694 -2.9248 -1.9311 H 1 <0> 0.4072 38 H9 2.9373 -5.5850 -1.3739 H 1 <0> 0.0761 39 H10 1.4139 -5.2496 -0.5165 H 1 <0> 0.0752 40 H11 3.7894 -1.1967 2.0089 H 1 <0> 0.4046 41 H12 6.2480 -0.4779 2.8465 H 1 <0> 0.1096 42 H13 5.9463 -2.1736 3.2958 H 1 <0> 0.0864 43 H14 7.9217 -2.8758 1.9717 H 1 <0> 0.0935 44 H15 8.2234 -1.1801 1.5224 H 1 <0> 0.1215 45 H16 8.2904 -3.5489 4.2796 H 1 <0> 0.4366 46 H17 8.5958 -2.4454 5.4859 H 1 <0> 0.4323 47 O9 0.8218 -6.3912 -2.9697 O.co2 1 <0> -0.7512 48 O10 10.7978 -0.8461 2.7867 O.co2 1 <0> -0.7014 49 N5 8.1186 -2.5968 4.5987 N.4 1 <0> -0.6279 50 H18 7.1093 -2.4660 4.7346 H 1 <0> 0.4188 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 14 15 1 19 14 35 1 20 14 36 1 21 15 16 1 22 15 17 1 23 15 23 1 24 17 18 2 25 17 19 am 26 19 20 1 27 19 37 1 28 20 21 1 29 20 38 1 30 20 39 1 31 21 22 2 32 21 47 1 33 23 24 am 34 23 40 1 35 24 25 2 36 24 26 1 37 26 27 1 38 26 41 1 39 26 42 1 40 27 28 1 41 27 43 1 42 27 44 1 43 28 29 1 44 28 30 1 45 28 49 1 46 30 31 2 47 30 48 1 48 45 49 1 49 46 49 1 50 49 50 1 @MOLECULE ZINC01550030 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2203 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4179 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1465 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5964 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5066 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6573 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4199 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6574 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5732 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3235 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4553 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3111 13 H2 -0.9755 -1.7741 -0.5939 H 1 <0> 0.1229 14 C7 -1.5302 -1.2872 1.4560 C.3 1 <0> 0.0796 15 H3 -1.1590 -0.5447 2.1624 H 1 <0> 0.0872 16 C8 -3.0750 -1.3152 1.4617 C.3 1 <0> 0.0472 17 H4 -3.4675 -0.5864 2.1709 H 1 <0> 0.0875 18 C9 -3.4628 -0.9280 0.0174 C.3 1 <0> 0.0503 19 H5 -3.6249 -1.8221 -0.5846 H 1 <0> 0.0996 20 O2 -2.3294 -0.1850 -0.4847 O.3 1 <0> -0.3447 21 C10 -4.7182 -0.0535 0.0192 C.3 1 <0> 0.0817 22 O3 -5.1265 0.1966 -1.3272 O.3 1 <0> -0.5635 23 O4 -3.5509 -2.6252 1.7768 O.3 1 <0> -0.5395 24 O5 -1.0021 -2.5786 1.7653 O.3 1 <0> -0.5267 25 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8167 26 H6 -0.9084 1.9694 0.0254 H 1 <0> 0.2226 27 H7 -5.5183 -0.5675 0.5519 H 1 <0> 0.0667 28 H8 -4.5011 0.8928 0.5147 H 1 <0> 0.0616 29 H9 -5.9184 0.7463 -1.4024 H 1 <0> 0.3869 30 H10 -4.5149 -2.6999 1.7941 H 1 <0> 0.3874 31 H11 -1.2005 -2.8800 2.6624 H 1 <0> 0.3903 32 H12 4.7979 -2.9845 -0.0598 H 1 <0> 0.4175 33 H13 3.2805 -3.7056 -0.0492 H 1 <0> 0.4304 @BOND 1 1 11 1 2 1 2 2 3 1 26 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 25 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 24 1 22 16 17 1 23 16 18 1 24 16 23 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 30 1 33 24 31 1 34 25 32 1 35 25 33 1 @MOLECULE ZINC01532681 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3335 0.0094 C.2 1 <0> -0.2427 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0026 3 C3 -1.2581 -0.7547 0.0100 C.2 1 <0> 0.3806 4 O1 -1.2416 -1.9677 0.0033 O.2 1 <0> -0.4358 5 O2 1.1890 -0.6680 -0.0129 O.3 1 <0> -0.4745 6 H1 0.9118 1.8862 0.0035 H 1 <0> 0.1145 7 H2 -0.9586 1.8608 0.0167 H 1 <0> 0.1252 8 H3 -2.2006 -0.2275 0.0218 H 1 <0> 0.1337 9 H4 1.9635 -0.0890 -0.0172 H 1 <0> 0.3964 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 5 1 6 3 4 2 7 3 8 1 8 5 9 1 @MOLECULE ZINC00158743 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1444 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0994 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1288 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0946 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0992 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0741 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1881 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0792 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5969 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4172 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.1544 12 O1 1.4252 -4.4863 -0.0352 O.3 1 <0> -0.5745 13 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1235 14 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1261 15 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1208 16 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1211 17 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1755 18 H7 0.0472 -3.2451 0.8755 H 1 <0> 0.0542 19 H8 0.0290 -3.2358 -0.9043 H 1 <0> 0.0542 20 H9 0.8855 -5.2887 -0.0338 H 1 <0> 0.3849 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 17 1 17 9 10 1 18 11 12 1 19 11 18 1 20 11 19 1 21 12 20 1 @MOLECULE ZINC03871576 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3935 0.0097 C.ar 1 <0> -0.0604 2 C2 1.1676 2.0963 0.0022 C.ar 1 <0> -0.1497 3 C3 2.3803 1.4179 -0.0135 C.ar 1 <0> 0.1360 4 C4 2.4038 0.0284 -0.0212 C.ar 1 <0> -0.1474 5 C5 1.2241 -0.6823 -0.0133 C.ar 1 <0> -0.0612 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0853 7 C7 -1.2639 -0.7610 0.0105 C.2 1 <0> 0.2092 8 C8 -1.2134 -2.1203 0.0083 C.2 1 <0> -0.3116 9 C9 -2.4177 -2.8631 0.0169 C.2 1 <0> 0.4226 10 O1 -2.4099 -4.0836 0.0156 O.2 1 <0> -0.4538 11 C10 -3.6809 -2.1061 0.0279 C.ar 1 <0> -0.2659 12 C11 -4.9199 -2.7591 0.0374 C.ar 1 <0> 0.2192 13 C12 -6.0832 -2.0121 0.0480 C.ar 1 <0> -0.2049 14 C13 -6.0212 -0.6227 0.0493 C.ar 1 <0> 0.1922 15 C14 -4.7984 0.0300 0.0400 C.ar 1 <0> -0.1830 16 C15 -3.6212 -0.7020 0.0293 C.ar 1 <0> 0.1830 17 O2 -2.4220 -0.0821 0.0257 O.3 1 <0> -0.2182 18 O3 -7.1695 0.1013 0.0593 O.3 1 <0> -0.4872 19 O4 -4.9782 -4.1150 0.0356 O.3 1 <0> -0.4722 20 O5 3.5455 2.1145 -0.0218 O.3 1 <0> -0.4965 21 H1 -0.9589 1.9215 0.0260 H 1 <0> 0.1404 22 H2 1.1538 3.1762 0.0081 H 1 <0> 0.1393 23 H3 3.3485 -0.4949 -0.0338 H 1 <0> 0.1414 24 H4 1.2432 -1.7622 -0.0196 H 1 <0> 0.1415 25 H5 -0.2608 -2.6290 -0.0002 H 1 <0> 0.1637 26 H6 -7.0423 -2.5086 0.0550 H 1 <0> 0.1502 27 H7 -4.7627 1.1094 0.0411 H 1 <0> 0.1534 28 H8 -7.4952 0.3100 0.9456 H 1 <0> 0.4037 29 H9 -4.9875 -4.5094 0.9185 H 1 <0> 0.4031 30 H10 3.8920 2.3119 0.8591 H 1 <0> 0.3984 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 @MOLECULE ZINC04098643 56 60 0 0 0 SMALL USER_CHARGES 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol @ATOM 1 C1 2.4484 -0.3540 -0.0174 C.ar 1 <0> -0.0936 2 C2 3.6533 -1.0222 -0.0389 C.ar 1 <0> -0.1437 3 C3 4.8453 -0.3092 -0.0460 C.ar 1 <0> 0.1098 4 C4 4.8290 1.0797 -0.0383 C.ar 1 <0> -0.1443 5 C5 3.6290 1.7568 -0.0232 C.ar 1 <0> -0.0872 6 C6 2.4268 1.0437 -0.0155 C.ar 1 <0> -0.0699 7 C7 1.1410 1.7629 0.0006 C.2 1 <0> -0.0908 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1129 9 C9 -1.2989 1.7954 0.0180 C.ar 1 <0> 0.0222 10 C10 -1.3214 3.1932 0.0257 C.ar 1 <0> -0.1689 11 C11 -2.5368 3.8560 0.0349 C.ar 1 <0> 0.1509 12 C12 -3.7249 3.1426 0.0408 C.ar 1 <0> -0.1688 13 C13 -3.7143 1.7494 0.0360 C.ar 1 <0> 0.1285 14 C14 -2.4969 1.0859 0.0140 C.ar 1 <0> -0.1624 15 C15 -2.7990 -0.3999 -0.0069 C.3 1 <0> -0.0236 16 H1 -2.1942 -0.9080 -0.7579 H 1 <0> 0.1108 17 C16 -4.2954 -0.4148 -0.3995 C.3 1 <0> 0.1347 18 H2 -4.8224 -1.2167 0.1175 H 1 <0> 0.1298 19 O1 -4.7546 0.8707 0.0518 O.3 1 <0> -0.2837 20 C17 -4.4546 -0.5448 -1.8924 C.ar 1 <0> -0.1225 21 C18 -4.2049 0.5417 -2.7103 C.ar 1 <0> -0.0795 22 C19 -4.3446 0.4235 -4.0796 C.ar 1 <0> -0.1439 23 C20 -4.7467 -0.7835 -4.6330 C.ar 1 <0> 0.1152 24 C21 -5.0021 -1.8705 -3.8097 C.ar 1 <0> -0.1442 25 C22 -4.8554 -1.7488 -2.4415 C.ar 1 <0> -0.0831 26 O2 -4.8899 -0.9008 -5.9793 O.3 1 <0> -0.4990 27 C23 -2.5929 -1.0151 1.3533 C.ar 1 <0> -0.0446 28 C24 -3.2073 -0.4622 2.4606 C.ar 1 <0> -0.1372 29 C25 -3.0230 -1.0298 3.7135 C.ar 1 <0> 0.1283 30 C26 -2.2135 -2.1463 3.8551 C.ar 1 <0> -0.1697 31 C27 -1.5939 -2.6959 2.7434 C.ar 1 <0> 0.1266 32 C28 -1.7853 -2.1276 1.4919 C.ar 1 <0> -0.1451 33 O3 -0.7994 -3.7901 2.8791 O.3 1 <0> -0.4947 34 O4 -3.6313 -0.4885 4.8015 O.3 1 <0> -0.4948 35 O5 -2.5650 5.2147 0.0379 O.3 1 <0> -0.4930 36 O6 6.0309 -0.9724 -0.0609 O.3 1 <0> -0.4993 37 H3 1.5221 -0.9092 -0.0071 H 1 <0> 0.1284 38 H4 3.6709 -2.1020 -0.0449 H 1 <0> 0.1311 39 H5 5.7584 1.6298 -0.0446 H 1 <0> 0.1317 40 H6 3.6173 2.8367 -0.0176 H 1 <0> 0.1308 41 H7 1.1263 2.8428 0.0066 H 1 <0> 0.1266 42 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1243 43 H9 -0.3972 3.7520 0.0248 H 1 <0> 0.1386 44 H10 -4.6667 3.6710 0.0488 H 1 <0> 0.1373 45 H11 -3.8962 1.4823 -2.2787 H 1 <0> 0.1255 46 H12 -4.1453 1.2712 -4.7184 H 1 <0> 0.1310 47 H13 -5.3156 -2.8111 -4.2381 H 1 <0> 0.1335 48 H14 -5.0544 -2.5946 -1.8001 H 1 <0> 0.1318 49 H15 -5.7759 -0.6849 -6.3010 H 1 <0> 0.3938 50 H16 -3.8346 0.4100 2.3504 H 1 <0> 0.1333 51 H17 -2.0660 -2.5874 4.8298 H 1 <0> 0.1364 52 H18 -1.3028 -2.5554 0.6255 H 1 <0> 0.1330 53 H19 0.1296 -3.5829 3.0493 H 1 <0> 0.3933 54 H20 -3.1080 0.1918 5.2469 H 1 <0> 0.3943 55 H21 -2.5789 5.6097 -0.8447 H 1 <0> 0.3962 56 H22 6.3826 -1.1691 0.8181 H 1 <0> 0.3927 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 2 14 7 41 1 15 8 9 1 16 8 42 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 43 1 21 11 12 ar 22 11 35 1 23 12 13 ar 24 12 44 1 25 13 19 1 26 13 14 ar 27 14 15 1 28 15 16 1 29 15 17 1 30 15 27 1 31 17 18 1 32 17 19 1 33 17 20 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 21 45 1 38 22 23 ar 39 22 46 1 40 23 24 ar 41 23 26 1 42 24 25 ar 43 24 47 1 44 25 48 1 45 26 49 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 50 1 50 29 30 ar 51 29 34 1 52 30 31 ar 53 30 51 1 54 31 32 ar 55 31 33 1 56 32 52 1 57 33 53 1 58 34 54 1 59 35 55 1 60 36 56 1 @MOLECULE ZINC19440143 27 26 0 0 0 SMALL USER_CHARGES (2S)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid @ATOM 1 C1 -1.7454 7.0793 3.9069 C.3 1 <0> -0.1331 2 C2 -0.5415 7.9274 3.5872 C.2 1 <0> -0.0878 3 C3 0.6317 7.3663 3.4290 C.2 1 <0> -0.1753 4 C4 0.7571 5.8646 3.4462 C.3 1 <0> -0.0421 5 S1 1.2866 5.2833 1.8115 S.3 1 <0> -0.2789 6 C5 1.3885 3.4818 1.9982 C.3 1 <0> -0.1006 7 C6 1.8308 2.8561 0.6739 C.3 1 <0> 0.0130 8 H1 1.1785 3.1784 -0.1511 H 1 <0> 0.1412 9 C7 1.7973 1.3541 0.7920 C.2 1 <0> 0.4582 10 O1 2.8189 0.7409 0.9925 O.co2 1 <0> -0.6116 11 O2 0.6324 0.6975 0.6746 O.co2 1 <0> -0.6985 12 N1 3.1978 3.2921 0.3587 N.4 1 <0> -0.6653 13 C8 -0.6871 9.4210 3.4494 C.3 1 <0> -0.1246 14 H2 -2.6324 7.7229 4.0023 H 1 <0> 0.0680 15 H3 -1.5766 6.5450 4.8535 H 1 <0> 0.0715 16 H4 -1.9060 6.3510 3.0983 H 1 <0> 0.0736 17 H5 1.5252 7.9913 3.2836 H 1 <0> 0.1210 18 H6 1.5013 5.5674 4.1998 H 1 <0> 0.0919 19 H7 -0.2166 5.4182 3.6965 H 1 <0> 0.0977 20 H8 2.1193 3.2352 2.7825 H 1 <0> 0.1004 21 H9 0.4015 3.0859 2.2793 H 1 <0> 0.1253 22 H10 3.5158 2.8422 -0.5934 H 1 <0> 0.4545 23 H11 3.8789 2.9721 1.1610 H 1 <0> 0.4520 24 H12 0.2921 9.8649 3.2166 H 1 <0> 0.0641 25 H13 -1.0651 9.8411 4.3931 H 1 <0> 0.0709 26 H14 -1.3945 9.6471 2.6380 H 1 <0> 0.0743 27 H15 3.2223 4.3884 0.2725 H 1 <0> 0.4405 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 13 1 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 6 7 1 14 6 20 1 15 6 21 1 16 7 8 1 17 7 9 1 18 7 12 1 19 9 10 2 20 9 11 1 21 12 22 1 22 12 23 1 23 12 27 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE ZINC30731360 96 95 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1212 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1213 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1206 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> -0.1208 7 C7 2.2636 -4.5842 3.7038 C.3 1 <0> -0.1204 8 C8 2.2843 -6.1141 3.6954 C.3 1 <0> -0.1211 9 C9 3.0243 -6.6209 4.9349 C.3 1 <0> -0.1201 10 C10 3.0450 -8.1508 4.9265 C.3 1 <0> -0.1205 11 C11 3.7850 -8.6576 6.1660 C.3 1 <0> -0.1194 12 C12 3.8058 -10.1874 6.1576 C.3 1 <0> -0.1102 13 C13 4.5458 -10.6943 7.3971 C.3 1 <0> -0.1103 14 C14 4.5662 -12.2011 7.3888 C.2 1 <0> 0.4563 15 O1 4.0426 -12.8074 6.4843 O.2 1 <0> -0.5156 16 O2 5.1661 -12.8697 8.3863 O.3 1 <0> -0.3127 17 C15 5.1474 -14.2967 8.3140 C.3 1 <0> 0.0732 18 C16 5.8739 -14.8784 9.5285 C.3 1 <0> 0.0907 19 H1 5.7832 -15.9646 9.5202 H 1 <0> 0.1168 20 C17 5.2488 -14.3242 10.8103 C.3 1 <0> 0.0604 21 O3 5.2628 -12.8959 10.7682 O.3 1 <0> -0.5423 22 O4 7.2550 -14.5153 9.4764 O.3 1 <0> -0.3312 23 C18 8.1308 -15.3687 10.0299 C.2 1 <0> 0.4588 24 O5 7.7378 -16.3902 10.5417 O.2 1 <0> -0.5085 25 C19 9.6042 -15.0527 10.0130 C.3 1 <0> -0.1135 26 C20 10.3753 -16.1794 10.7035 C.3 1 <0> -0.1099 27 C21 11.8712 -15.8587 10.6864 C.3 1 <0> -0.1200 28 C22 12.6423 -16.9853 11.3769 C.3 1 <0> -0.1203 29 C23 14.1382 -16.6646 11.3597 C.3 1 <0> -0.1203 30 C24 14.9094 -17.7913 12.0502 C.3 1 <0> -0.1210 31 C25 16.4053 -17.4705 12.0331 C.3 1 <0> -0.1204 32 C26 17.1764 -18.5972 12.7236 C.3 1 <0> -0.1208 33 C27 18.6723 -18.2764 12.7064 C.3 1 <0> -0.1206 34 C28 19.4435 -19.4031 13.3970 C.3 1 <0> -0.1213 35 C29 20.9394 -19.0823 13.3798 C.3 1 <0> -0.1213 36 C30 21.7105 -20.2090 14.0703 C.3 1 <0> -0.1262 37 C31 23.2064 -19.8883 14.0532 C.3 1 <0> -0.1543 38 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0533 39 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0534 40 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 41 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 42 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 43 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0605 44 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.0605 45 H9 -0.2598 -2.4180 1.2409 H 1 <0> 0.0605 46 H10 1.2730 -2.3923 0.3363 H 1 <0> 0.0605 47 H11 2.5254 -2.1703 2.4649 H 1 <0> 0.0604 48 H12 0.9926 -2.1961 3.3695 H 1 <0> 0.0603 49 H13 0.5010 -4.4547 2.4720 H 1 <0> 0.0603 50 H14 2.0337 -4.4289 1.5675 H 1 <0> 0.0604 51 H15 3.2861 -4.2070 3.6960 H 1 <0> 0.0604 52 H16 1.7534 -4.2327 4.6006 H 1 <0> 0.0603 53 H17 1.2617 -6.4914 3.7031 H 1 <0> 0.0606 54 H18 2.7945 -6.4656 2.7986 H 1 <0> 0.0607 55 H19 4.0469 -6.2436 4.9271 H 1 <0> 0.0611 56 H20 2.5141 -6.2694 5.8317 H 1 <0> 0.0609 57 H21 2.0224 -8.5280 4.9342 H 1 <0> 0.0622 58 H22 3.5552 -8.5023 4.0297 H 1 <0> 0.0623 59 H23 4.8076 -8.2803 6.1583 H 1 <0> 0.0646 60 H24 3.2748 -8.3061 7.0628 H 1 <0> 0.0643 61 H25 2.7832 -10.5647 6.1653 H 1 <0> 0.0708 62 H26 4.3160 -10.5389 5.2608 H 1 <0> 0.0710 63 H27 5.5684 -10.3170 7.3894 H 1 <0> 0.1051 64 H28 4.0356 -10.3427 8.2939 H 1 <0> 0.1056 65 H29 4.1151 -14.6467 8.3061 H 1 <0> 0.0874 66 H30 5.6479 -14.6209 7.4016 H 1 <0> 0.0764 67 H31 4.2203 -14.6752 10.8942 H 1 <0> 0.0623 68 H32 5.8214 -14.6680 11.6718 H 1 <0> 0.0534 69 H33 4.8808 -12.4756 11.5508 H 1 <0> 0.3747 70 H34 9.9439 -14.9590 8.9815 H 1 <0> 0.1069 71 H35 9.7808 -14.1153 10.5403 H 1 <0> 0.1078 72 H36 10.0356 -16.2732 11.7350 H 1 <0> 0.0719 73 H37 10.1987 -17.1169 10.1762 H 1 <0> 0.0721 74 H38 12.2109 -15.7649 9.6549 H 1 <0> 0.0649 75 H39 12.0478 -14.9212 11.2137 H 1 <0> 0.0650 76 H40 12.3027 -17.0791 12.4083 H 1 <0> 0.0624 77 H41 12.4657 -17.9228 10.8496 H 1 <0> 0.0625 78 H42 14.4779 -16.5708 10.3283 H 1 <0> 0.0611 79 H43 14.3149 -15.7271 11.8870 H 1 <0> 0.0612 80 H44 14.5697 -17.8850 13.0817 H 1 <0> 0.0607 81 H45 14.7327 -18.7287 11.5229 H 1 <0> 0.0607 82 H46 16.7450 -17.3768 11.0016 H 1 <0> 0.0604 83 H47 16.5819 -16.5330 12.5604 H 1 <0> 0.0604 84 H48 16.8367 -18.6909 13.7551 H 1 <0> 0.0604 85 H49 16.9998 -19.5347 12.1963 H 1 <0> 0.0604 86 H50 19.0120 -18.1827 11.6750 H 1 <0> 0.0604 87 H51 18.8490 -17.3390 13.2338 H 1 <0> 0.0604 88 H52 19.1038 -19.4969 14.4284 H 1 <0> 0.0605 89 H53 19.2668 -20.3406 12.8696 H 1 <0> 0.0605 90 H54 21.2791 -18.9886 12.3483 H 1 <0> 0.0605 91 H55 21.1160 -18.1449 13.9071 H 1 <0> 0.0605 92 H56 21.3708 -20.3028 15.1018 H 1 <0> 0.0602 93 H57 21.5339 -21.1465 13.5430 H 1 <0> 0.0602 94 H58 23.7558 -20.6909 14.5451 H 1 <0> 0.0534 95 H59 23.5461 -19.7945 13.0217 H 1 <0> 0.0533 96 H60 23.3830 -18.9508 14.5805 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 47 1 16 5 48 1 17 6 7 1 18 6 49 1 19 6 50 1 20 7 8 1 21 7 51 1 22 7 52 1 23 8 9 1 24 8 53 1 25 8 54 1 26 9 10 1 27 9 55 1 28 9 56 1 29 10 11 1 30 10 57 1 31 10 58 1 32 11 12 1 33 11 59 1 34 11 60 1 35 12 13 1 36 12 61 1 37 12 62 1 38 13 14 1 39 13 63 1 40 13 64 1 41 14 15 2 42 14 16 1 43 16 17 1 44 17 18 1 45 17 65 1 46 17 66 1 47 18 19 1 48 18 20 1 49 18 22 1 50 20 21 1 51 20 67 1 52 20 68 1 53 21 69 1 54 22 23 1 55 23 24 2 56 23 25 1 57 25 26 1 58 25 70 1 59 25 71 1 60 26 27 1 61 26 72 1 62 26 73 1 63 27 28 1 64 27 74 1 65 27 75 1 66 28 29 1 67 28 76 1 68 28 77 1 69 29 30 1 70 29 78 1 71 29 79 1 72 30 31 1 73 30 80 1 74 30 81 1 75 31 32 1 76 31 82 1 77 31 83 1 78 32 33 1 79 32 84 1 80 32 85 1 81 33 34 1 82 33 86 1 83 33 87 1 84 34 35 1 85 34 88 1 86 34 89 1 87 35 36 1 88 35 90 1 89 35 91 1 90 36 37 1 91 36 92 1 92 36 93 1 93 37 94 1 94 37 95 1 95 37 96 1 @MOLECULE ZINC31417974 52 54 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6S)-6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.7089 1.4469 -0.2309 C.3 1 <0> -0.1446 2 C2 0.2131 1.1370 -0.1444 C.3 1 <0> -0.0387 3 H1 0.0535 0.0541 -0.0353 H 1 <0> 0.1184 4 C3 -0.4716 1.6112 -1.4003 C.ar 1 <0> -0.0887 5 C4 -0.4309 2.9511 -1.7450 C.ar 1 <0> -0.0448 6 C5 -1.0520 3.3943 -2.8993 C.ar 1 <0> -0.1303 7 C6 -1.7263 2.5040 -3.7090 C.ar 1 <0> -0.0769 8 C7 -1.7763 1.1515 -3.3643 C.ar 1 <0> -0.1717 9 C8 -1.1421 0.7101 -2.2004 C.ar 1 <0> -0.0465 10 C9 -2.4970 0.1921 -4.2262 C.2 1 <0> 0.4422 11 O1 -2.4251 -1.0002 -4.0009 O.2 1 <0> -0.4496 12 C10 -3.3050 0.6819 -5.3620 C.ar 1 <0> -0.1530 13 C11 -3.9825 1.8997 -5.2675 C.ar 1 <0> -0.0840 14 C12 -4.7296 2.3540 -6.3342 C.ar 1 <0> -0.1283 15 C13 -4.8192 1.6003 -7.4914 C.ar 1 <0> -0.0951 16 C14 -4.1555 0.3899 -7.5896 C.ar 1 <0> -0.1293 17 C15 -3.3995 -0.0735 -6.5332 C.ar 1 <0> -0.0682 18 C16 -0.3782 1.8442 1.0478 C.2 1 <0> 0.4631 19 O2 -1.2647 2.6505 0.8935 O.2 1 <0> -0.4779 20 O3 0.0800 1.5783 2.2812 O.3 1 <0> -0.3311 21 C17 -0.5362 2.2966 3.3823 C.3 1 <0> 0.2726 22 H2 -1.6273 2.1803 3.3050 H 1 <0> 0.0763 23 C18 0.0239 1.7759 4.7086 C.3 1 <0> 0.1195 24 H3 1.1230 1.8175 4.7252 H 1 <0> 0.0809 25 C19 -0.5854 2.5793 5.8617 C.3 1 <0> 0.1005 26 H4 -1.6655 2.3935 5.9560 H 1 <0> 0.0690 27 C20 -0.2862 4.0663 5.6479 C.3 1 <0> 0.0842 28 H5 0.7899 4.2773 5.7338 H 1 <0> 0.0635 29 C21 -0.8345 4.4983 4.2853 C.3 1 <0> 0.0279 30 H6 -1.9215 4.3446 4.2157 H 1 <0> 0.0705 31 O4 -0.2503 3.6915 3.2607 O.3 1 <0> -0.3595 32 C22 -0.4921 5.9456 4.0418 C.2 1 <0> 0.4790 33 O5 0.2563 6.2462 3.1422 O.co2 1 <0> -0.6020 34 O6 -1.0186 6.9007 4.8243 O.co2 1 <0> -0.7460 35 O7 -0.9119 4.8324 6.6791 O.3 1 <0> -0.6041 36 O8 -0.0149 2.1501 7.0995 O.3 1 <0> -0.5968 37 O9 -0.3111 0.3949 4.8591 O.3 1 <0> -0.5840 38 H7 2.2087 1.1008 0.6858 H 1 <0> 0.0777 39 H8 1.8528 2.5320 -0.3396 H 1 <0> 0.0685 40 H9 2.1405 0.9307 -1.1011 H 1 <0> 0.0739 41 H10 0.0919 3.6532 -1.1125 H 1 <0> 0.1318 42 H11 -1.0128 4.4405 -3.1645 H 1 <0> 0.1330 43 H12 -2.2141 2.8519 -4.6075 H 1 <0> 0.1379 44 H13 -1.1771 -0.3343 -1.9277 H 1 <0> 0.1347 45 H14 -3.9174 2.4866 -4.3633 H 1 <0> 0.1382 46 H15 -5.2495 3.2981 -6.2646 H 1 <0> 0.1306 47 H16 -5.4095 1.9585 -8.3218 H 1 <0> 0.1267 48 H17 -4.2295 -0.1931 -8.4958 H 1 <0> 0.1286 49 H18 -2.8815 -1.0179 -6.6115 H 1 <0> 0.1304 50 H19 -0.8074 5.9274 6.6912 H 1 <0> 0.4342 51 H20 -0.3332 2.6173 8.0431 H 1 <0> 0.4209 52 H21 0.0089 -0.1540 5.7571 H 1 <0> 0.4165 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 43 1 16 8 9 ar 17 8 10 1 18 9 44 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 45 1 25 14 15 ar 26 14 46 1 27 15 16 ar 28 15 47 1 29 16 17 ar 30 16 48 1 31 17 49 1 32 18 19 2 33 18 20 1 34 20 21 1 35 21 22 1 36 21 31 1 37 21 23 1 38 23 24 1 39 23 25 1 40 23 37 1 41 25 26 1 42 25 27 1 43 25 36 1 44 27 28 1 45 27 29 1 46 27 35 1 47 29 30 1 48 29 31 1 49 29 32 1 50 32 33 2 51 32 34 1 52 35 50 1 53 36 51 1 54 37 52 1 @MOLECULE ZINC06920381 79 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1205 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1206 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1205 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1205 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1205 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1205 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1204 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1206 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1204 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1205 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1202 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> -0.1205 19 C19 -12.7504 -17.0090 0.0325 C.3 1 <0> -0.1199 20 C20 -12.7296 -18.5388 0.0240 C.3 1 <0> -0.1205 21 C21 -14.1650 -19.0684 0.0349 C.3 1 <0> -0.1192 22 C22 -14.1443 -20.5982 0.0265 C.3 1 <0> -0.1193 23 C23 -15.5797 -21.1278 0.0374 C.3 1 <0> -0.1206 24 C24 -15.5589 -22.6577 0.0289 C.3 1 <0> -0.0935 25 C25 -16.9943 -23.1872 0.0398 C.3 1 <0> -0.1840 26 C26 -16.9739 -24.6941 0.0315 C.2 1 <0> 0.4873 27 O1 -15.9099 -25.2893 0.0182 O.co2 1 <0> -0.7001 28 O2 -18.0213 -25.3180 0.0382 O.co2 1 <0> -0.7101 29 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0531 30 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 31 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 32 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 33 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 34 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 35 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 36 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0604 37 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 38 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0603 39 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0603 40 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0603 41 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0603 42 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 43 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 44 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 45 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 46 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0602 47 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0602 48 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0602 49 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0602 50 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0602 51 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0602 52 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0602 53 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0602 54 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0601 55 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0601 56 H28 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0602 57 H29 -7.9586 -12.7217 0.8998 H 1 <0> 0.0602 58 H30 -10.4313 -12.5386 0.9244 H 1 <0> 0.0600 59 H31 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0600 60 H32 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0601 61 H33 -9.3732 -14.7811 0.9022 H 1 <0> 0.0601 62 H34 -11.8459 -14.5981 0.9268 H 1 <0> 0.0598 63 H35 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0598 64 H36 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0601 65 H37 -10.7878 -16.8405 0.9047 H 1 <0> 0.0601 66 H38 -13.2606 -16.6575 0.9292 H 1 <0> 0.0594 67 H39 -13.2776 -16.6479 -0.8506 H 1 <0> 0.0594 68 H40 -12.2195 -18.8903 -0.8727 H 1 <0> 0.0599 69 H41 -12.2025 -18.8999 0.9071 H 1 <0> 0.0599 70 H42 -14.6752 -18.7169 0.9317 H 1 <0> 0.0583 71 H43 -14.6922 -18.7073 -0.8482 H 1 <0> 0.0583 72 H44 -13.6341 -20.9498 -0.8703 H 1 <0> 0.0593 73 H45 -13.6171 -20.9593 0.9096 H 1 <0> 0.0593 74 H46 -16.0899 -20.7763 0.9341 H 1 <0> 0.0536 75 H47 -16.1068 -20.7667 -0.8457 H 1 <0> 0.0536 76 H48 -15.0487 -23.0092 -0.8679 H 1 <0> 0.0570 77 H49 -15.0317 -23.0187 0.9120 H 1 <0> 0.0570 78 H50 -17.5045 -22.8357 0.9366 H 1 <0> 0.0540 79 H51 -17.5215 -22.8262 -0.8433 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 9 46 1 28 9 47 1 29 10 11 1 30 10 48 1 31 10 49 1 32 11 12 1 33 11 50 1 34 11 51 1 35 12 13 1 36 12 52 1 37 12 53 1 38 13 14 1 39 13 54 1 40 13 55 1 41 14 15 1 42 14 56 1 43 14 57 1 44 15 16 1 45 15 58 1 46 15 59 1 47 16 17 1 48 16 60 1 49 16 61 1 50 17 18 1 51 17 62 1 52 17 63 1 53 18 19 1 54 18 64 1 55 18 65 1 56 19 20 1 57 19 66 1 58 19 67 1 59 20 21 1 60 20 68 1 61 20 69 1 62 21 22 1 63 21 70 1 64 21 71 1 65 22 23 1 66 22 72 1 67 22 73 1 68 23 24 1 69 23 74 1 70 23 75 1 71 24 25 1 72 24 76 1 73 24 77 1 74 25 26 1 75 25 78 1 76 25 79 1 77 26 27 2 78 26 28 1 @MOLECULE ZINC31417978 52 54 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6S)-6-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -1.2264 3.1719 -0.8237 C.3 1 <0> -0.1420 2 C2 -1.2831 2.1271 0.2925 C.3 1 <0> -0.0411 3 H1 -2.1050 1.4190 0.1108 H 1 <0> 0.1208 4 C3 0.0186 1.3691 0.3376 C.ar 1 <0> -0.0856 5 C4 1.2042 2.0460 0.5654 C.ar 1 <0> -0.0503 6 C5 2.4046 1.3589 0.6027 C.ar 1 <0> -0.1318 7 C6 2.4273 -0.0072 0.4129 C.ar 1 <0> -0.0775 8 C7 1.2348 -0.6967 0.1826 C.ar 1 <0> -0.1667 9 C8 0.0264 0.0035 0.1462 C.ar 1 <0> -0.0438 10 C9 1.2511 -2.1599 -0.0220 C.2 1 <0> 0.4396 11 O1 0.2055 -2.7764 -0.0853 O.2 1 <0> -0.4443 12 C10 2.5384 -2.8736 -0.1497 C.ar 1 <0> -0.1514 13 C11 3.6255 -2.2541 -0.7707 C.ar 1 <0> -0.0856 14 C12 4.8263 -2.9238 -0.8805 C.ar 1 <0> -0.1299 15 C13 4.9517 -4.2112 -0.3886 C.ar 1 <0> -0.0959 16 C14 3.8770 -4.8333 0.2223 C.ar 1 <0> -0.1276 17 C15 2.6723 -4.1730 0.3449 C.ar 1 <0> -0.0668 18 C16 -1.5097 2.8154 1.6138 C.2 1 <0> 0.4633 19 O2 -0.6975 2.7020 2.5011 O.2 1 <0> -0.4771 20 O3 -2.6139 3.5543 1.8050 O.3 1 <0> -0.3314 21 C17 -2.7663 4.1883 3.1023 C.3 1 <0> 0.2728 22 H2 -1.8444 4.7447 3.3268 H 1 <0> 0.0762 23 C18 -4.0105 5.0803 3.0917 C.3 1 <0> 0.1195 24 H3 -4.9035 4.5214 2.7752 H 1 <0> 0.0810 25 C19 -4.1983 5.6979 4.4808 C.3 1 <0> 0.1010 26 H4 -3.3879 6.4014 4.7224 H 1 <0> 0.0690 27 C20 -4.2970 4.5749 5.5177 C.3 1 <0> 0.0838 28 H5 -5.2111 3.9787 5.3801 H 1 <0> 0.0636 29 C21 -3.0417 3.7024 5.4347 C.3 1 <0> 0.0281 30 H6 -2.1279 4.2826 5.6307 H 1 <0> 0.0705 31 O4 -2.9100 3.1846 4.1093 O.3 1 <0> -0.3596 32 C22 -3.1579 2.5605 6.4112 C.2 1 <0> 0.4781 33 O5 -3.2216 1.4238 6.0067 O.co2 1 <0> -0.6006 34 O6 -3.1905 2.8062 7.7304 O.co2 1 <0> -0.7466 35 O7 -4.3997 5.1405 6.8260 O.3 1 <0> -0.6042 36 O8 -5.3973 6.4750 4.5021 O.3 1 <0> -0.5969 37 O9 -3.8446 6.1198 2.1253 O.3 1 <0> -0.5840 38 H7 -2.1766 3.7252 -0.8566 H 1 <0> 0.0788 39 H8 -1.0611 2.6694 -1.7882 H 1 <0> 0.0740 40 H9 -0.4008 3.8722 -0.6288 H 1 <0> 0.0636 41 H10 1.1923 3.1156 0.7147 H 1 <0> 0.1259 42 H11 3.3260 1.8934 0.7813 H 1 <0> 0.1310 43 H12 3.3650 -0.5422 0.4420 H 1 <0> 0.1383 44 H13 -0.8994 -0.5236 -0.0310 H 1 <0> 0.1364 45 H14 3.5276 -1.2512 -1.1593 H 1 <0> 0.1369 46 H15 5.6693 -2.4440 -1.3555 H 1 <0> 0.1293 47 H16 5.8928 -4.7328 -0.4816 H 1 <0> 0.1264 48 H17 3.9820 -5.8380 0.6043 H 1 <0> 0.1292 49 H18 1.8346 -4.6594 0.8225 H 1 <0> 0.1318 50 H19 -4.4801 4.4834 7.7045 H 1 <0> 0.4344 51 H20 -5.6980 6.9973 5.4223 H 1 <0> 0.4209 52 H21 -4.6414 6.8631 1.9748 H 1 <0> 0.4163 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 43 1 16 8 9 ar 17 8 10 1 18 9 44 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 45 1 25 14 15 ar 26 14 46 1 27 15 16 ar 28 15 47 1 29 16 17 ar 30 16 48 1 31 17 49 1 32 18 19 2 33 18 20 1 34 20 21 1 35 21 22 1 36 21 31 1 37 21 23 1 38 23 24 1 39 23 25 1 40 23 37 1 41 25 26 1 42 25 27 1 43 25 36 1 44 27 28 1 45 27 29 1 46 27 35 1 47 29 30 1 48 29 31 1 49 29 32 1 50 32 33 2 51 32 34 1 52 35 50 1 53 36 51 1 54 37 52 1 @MOLECULE ZINC30730613 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1192 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1200 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1154 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0965 5 C5 -2.8264 -2.5851 0.0152 C.2 1 <0> -0.1321 6 C6 -3.2245 -3.4173 -0.9149 C.2 1 <0> -0.1716 7 C7 -4.6383 -3.9389 -0.9042 C.3 1 <0> -0.1588 8 C8 -5.2905 -3.6497 -2.2316 C.2 1 <0> 0.3510 9 O1 -5.7812 -4.5485 -2.8718 O.2 1 <0> -0.4662 10 C9 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1208 11 C10 1.3960 3.5852 0.0080 C.3 1 <0> -0.0936 12 C11 2.8313 4.1148 -0.0029 C.3 1 <0> -0.1840 13 C12 2.8109 5.6216 0.0054 C.2 1 <0> 0.4870 14 O2 1.7469 6.2168 0.0188 O.co2 1 <0> -0.7000 15 O3 3.8584 6.2455 -0.0012 O.co2 1 <0> -0.7099 16 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0599 17 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0599 18 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0594 19 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0597 20 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0630 21 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0628 22 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0669 23 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0735 24 H9 -3.5113 -2.2728 0.7896 H 1 <0> 0.1114 25 H10 -2.5396 -3.7296 -1.6893 H 1 <0> 0.1130 26 H11 -4.6273 -5.0151 -0.7316 H 1 <0> 0.0919 27 H12 -5.2003 -3.4492 -0.1089 H 1 <0> 0.1006 28 H13 -5.3191 -2.6387 -2.6103 H 1 <0> 0.0982 29 H14 1.9439 1.6943 0.8826 H 1 <0> 0.0539 30 H15 1.9269 1.7038 -0.8972 H 1 <0> 0.0538 31 H16 0.8688 3.9463 -0.8751 H 1 <0> 0.0571 32 H17 0.8858 3.9367 0.9048 H 1 <0> 0.0571 33 H18 3.3585 3.7537 0.8802 H 1 <0> 0.0540 34 H19 3.3415 3.7632 -0.8997 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 10 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 2 15 5 24 1 16 6 7 1 17 6 25 1 18 7 8 1 19 7 26 1 20 7 27 1 21 8 9 2 22 8 28 1 23 10 11 1 24 10 29 1 25 10 30 1 26 11 12 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 2 33 13 15 1 @MOLECULE ZINC08217842 13 12 0 0 0 SMALL USER_CHARGES 2-hydroxy-2-methyl-propanenitrile @ATOM 1 C1 2.0636 1.1140 1.2377 C.3 1 <0> -0.1782 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2315 3 C3 2.0397 1.1274 -1.2607 C.3 1 <0> -0.1782 4 C4 1.1502 3.0274 0.0073 C.1 1 <0> 0.2175 5 N1 1.0452 4.1585 0.0144 N.1 1 <0> -0.4041 6 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5511 7 H1 2.1644 0.0287 1.2309 H 1 <0> 0.0823 8 H2 3.0532 1.5708 1.2307 H 1 <0> 0.0773 9 H3 1.5269 1.4234 2.1345 H 1 <0> 0.0739 10 H4 1.4860 1.4464 -2.1437 H 1 <0> 0.0739 11 H5 3.0293 1.5842 -1.2677 H 1 <0> 0.0772 12 H6 2.1405 0.0421 -1.2675 H 1 <0> 0.0823 13 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3956 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 3 12 6 13 1 @MOLECULE ZINC14517334 36 37 0 0 0 SMALL USER_CHARGES (2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid @ATOM 1 C1 4.5303 7.3169 -4.5727 C.ar 1 <0> -0.1540 2 C2 5.1446 6.9076 -5.7485 C.ar 1 <0> -0.1051 3 C3 5.7335 5.6656 -5.8381 C.ar 1 <0> -0.1374 4 C4 5.7139 4.8108 -4.7406 C.ar 1 <0> 0.0942 5 C5 5.0902 5.2302 -3.5516 C.ar 1 <0> -0.0875 6 C6 4.4990 6.4934 -3.4830 C.ar 1 <0> -0.0597 7 C7 5.2387 4.1229 -2.6041 C.2 1 <0> -0.1322 8 C8 5.9129 3.1511 -3.2390 C.2 1 <0> 0.0554 9 N1 6.2005 3.5421 -4.5183 N.pl3 1 <0> -0.5975 10 H1 6.6790 3.0066 -5.1704 H 1 <0> 0.4113 11 C9 4.7358 4.0846 -1.1840 C.3 1 <0> -0.0687 12 C10 3.2966 3.6377 -1.1727 C.2 1 <0> 0.5129 13 O1 2.7347 3.3760 -2.2151 O.2 1 <0> -0.5461 14 N2 2.6340 3.5287 -0.0041 N.am 1 <0> -0.6949 15 C11 1.2350 3.0943 0.0069 C.3 1 <0> 0.1019 16 H2 0.7272 3.4820 -0.8762 H 1 <0> 0.0828 17 C12 0.5460 3.6251 1.2656 C.3 1 <0> -0.0858 18 C13 0.4949 5.1534 1.2130 C.3 1 <0> -0.1519 19 C14 -0.1837 5.6762 2.4529 C.2 1 <0> 0.4611 20 O2 -0.5853 4.9056 3.2924 O.co2 1 <0> -0.6391 21 C15 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4652 22 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6424 23 H3 4.0728 8.2937 -4.5192 H 1 <0> 0.1188 24 H4 5.1606 7.5695 -6.6017 H 1 <0> 0.1184 25 H5 6.2086 5.3563 -6.7573 H 1 <0> 0.1130 26 H6 4.0191 6.8183 -2.5717 H 1 <0> 0.1221 27 H7 6.1859 2.2006 -2.8050 H 1 <0> 0.1695 28 H8 4.8108 5.0795 -0.7451 H 1 <0> 0.0943 29 H9 5.3380 3.3852 -0.6041 H 1 <0> 0.0965 30 H10 3.0835 3.7380 0.8296 H 1 <0> 0.3911 31 H11 -0.4682 3.2293 1.3191 H 1 <0> 0.0824 32 H12 1.1058 3.3104 2.1464 H 1 <0> 0.0567 33 H13 1.5090 5.5492 1.1596 H 1 <0> 0.0582 34 H14 -0.0649 5.4681 0.3323 H 1 <0> 0.0597 35 O4 -0.3421 6.9980 2.6245 O.co2 1 <0> -0.7914 36 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7715 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 27 1 17 9 10 1 18 11 12 1 19 11 28 1 20 11 29 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 30 1 25 15 16 1 26 15 17 1 27 15 21 1 28 17 18 1 29 17 31 1 30 17 32 1 31 18 19 1 32 18 33 1 33 18 34 1 34 19 20 2 35 19 35 1 36 21 22 2 37 21 36 1 @MOLECULE ZINC00392004 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-hydroxyphenyl)-propanoic acid @ATOM 1 C1 2.7780 2.1116 3.5192 C.ar 1 <0> -0.1152 2 C2 3.3782 0.8705 3.6283 C.ar 1 <0> -0.1000 3 C3 3.3451 -0.0098 2.5645 C.ar 1 <0> -0.1342 4 C4 2.7056 0.3505 1.3870 C.ar 1 <0> 0.0815 5 C5 2.1089 1.5980 1.2783 C.ar 1 <0> -0.1308 6 C6 2.1440 2.4746 2.3456 C.ar 1 <0> -0.0904 7 C7 1.4175 1.9944 -0.0008 C.3 1 <0> -0.0773 8 C8 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0079 9 H1 -0.5280 1.8163 0.9069 H 1 <0> 0.1355 10 C9 -0.7467 1.9640 -1.2108 C.2 1 <0> 0.4548 11 O1 -0.8847 1.2416 -2.1695 O.co2 1 <0> -0.6147 12 O2 2.6676 -0.5157 0.3405 O.3 1 <0> -0.5166 13 H2 2.8044 2.7982 4.3524 H 1 <0> 0.1323 14 H3 3.8729 0.5893 4.5462 H 1 <0> 0.1320 15 H4 3.8137 -0.9790 2.6503 H 1 <0> 0.1336 16 H5 1.6760 3.4444 2.2629 H 1 <0> 0.1367 17 H6 1.9544 1.5716 -0.8500 H 1 <0> 0.0921 18 H7 1.4033 3.0811 -0.0844 H 1 <0> 0.1192 19 H8 0.4701 -0.3548 -0.8202 H 1 <0> 0.4352 20 H9 0.4286 -0.3645 0.8424 H 1 <0> 0.4197 21 H10 3.4144 -0.4305 -0.2679 H 1 <0> 0.4042 22 O3 -1.2426 3.2111 -1.2332 O.co2 1 <0> -0.7023 23 N1 -0.0228 -0.0087 0.0014 N.4 1 <0> -0.6194 24 H11 -0.9933 -0.3428 -0.0248 H 1 <0> 0.4322 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 12 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC06069529 33 34 0 0 0 SMALL USER_CHARGES 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0921 2 C2 -0.7181 1.5718 1.2479 C.2 1 <0> -0.2481 3 C3 -0.8587 2.8978 1.4838 C.2 1 <0> 0.1940 4 N1 -1.5049 3.3093 2.6107 N.am 1 <0> -0.5200 5 C4 -1.9890 2.4076 3.4844 C.2 1 <0> 0.6495 6 O1 -2.5603 2.7939 4.4906 O.2 1 <0> -0.5217 7 N2 -1.8541 1.1002 3.2689 N.2 1 <0> -0.5979 8 C5 -1.2367 0.6529 2.1832 C.2 1 <0> 0.4651 9 N3 -1.1029 -0.6997 1.9713 N.pl3 1 <0> -0.7476 10 C6 -1.6686 4.7409 2.8752 C.3 1 <0> 0.2990 11 H1 -1.1056 5.3305 2.1517 H 1 <0> 0.1212 12 C7 -3.1681 5.1326 2.8497 C.3 1 <0> 0.0780 13 H2 -3.7831 4.3459 3.2866 H 1 <0> 0.1014 14 C8 -3.1862 6.4038 3.7332 C.3 1 <0> 0.0476 15 H3 -4.0655 6.4083 4.3772 H 1 <0> 0.0869 16 C9 -1.8990 6.2979 4.5737 C.3 1 <0> 0.0562 17 H4 -1.2386 7.1350 4.3473 H 1 <0> 0.0940 18 O2 -1.2602 5.0589 4.2230 O.3 1 <0> -0.3340 19 C10 -2.2487 6.2996 6.0632 C.3 1 <0> 0.0767 20 O3 -1.0461 6.3187 6.8349 O.3 1 <0> -0.5639 21 O4 -3.1573 7.5785 2.9200 O.3 1 <0> -0.5404 22 O5 -3.5948 5.4304 1.5189 O.3 1 <0> -0.5388 23 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0788 24 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0722 25 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0699 26 H8 -0.4660 3.6212 0.7846 H 1 <0> 0.1785 27 H9 -1.5541 -0.9491 1.1144 H 1 <0> 0.3722 28 H10 -1.4608 -1.3294 2.6165 H 1 <0> 0.3776 29 H11 -2.8436 7.1828 6.2958 H 1 <0> 0.0616 30 H12 -2.8202 5.4030 6.3033 H 1 <0> 0.0638 31 H13 -1.1921 6.3207 7.7908 H 1 <0> 0.3841 32 H14 -3.1671 8.4048 3.4221 H 1 <0> 0.3855 33 H15 -4.5264 5.6810 1.4513 H 1 <0> 0.3906 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 5 am 10 4 10 1 11 5 6 2 12 5 7 1 13 7 8 2 14 8 9 1 15 9 27 1 16 9 28 1 17 10 11 1 18 10 18 1 19 10 12 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 @MOLECULE ZINC08614390 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3894 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5166 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2703 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.1019 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5746 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6447 7 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5101 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4275 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2335 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4431 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.3056 12 H1 3.2828 3.9427 -0.6067 H 1 <0> 0.1473 13 C7 4.0312 3.8779 1.4282 C.3 1 <0> 0.0786 14 H2 3.3966 4.7578 1.5343 H 1 <0> 0.1057 15 C8 5.5174 4.2524 1.6462 C.3 1 <0> 0.0484 16 H3 5.8519 3.9545 2.6399 H 1 <0> 0.0943 17 C9 6.2269 3.4169 0.5502 C.3 1 <0> 0.0362 18 H4 6.3671 2.3883 0.8823 H 1 <0> 0.0964 19 O2 5.3068 3.4717 -0.5656 O.3 1 <0> -0.3309 20 C10 7.5694 4.0482 0.1760 C.3 1 <0> 0.0793 21 O3 8.2538 3.1997 -0.7479 O.3 1 <0> -0.5631 22 O4 5.7269 5.6506 1.4381 O.3 1 <0> -0.5445 23 O5 3.6294 2.8593 2.3463 O.3 1 <0> -0.5367 24 H5 -0.9686 1.8618 0.0259 H 1 <0> 0.2180 25 H6 5.4770 0.9040 -0.0462 H 1 <0> 0.2160 26 H7 7.3976 5.0217 -0.2833 H 1 <0> 0.0672 27 H8 8.1755 4.1718 1.0735 H 1 <0> 0.0660 28 H9 9.1147 3.5382 -1.0294 H 1 <0> 0.3879 29 H10 6.6429 5.9339 1.5631 H 1 <0> 0.3873 30 H11 3.6411 3.1376 3.2723 H 1 <0> 0.3907 31 H12 -0.8330 -0.4976 0.0077 H 1 <0> 0.4262 @BOND 1 1 6 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 31 1 12 8 9 2 13 9 10 1 14 9 25 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 26 1 30 20 27 1 31 21 28 1 32 22 29 1 33 23 30 1 @MOLECULE ZINC31430473 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6549 1.4693 -0.2646 C.ar 1 <0> -0.0681 2 C2 1.2158 1.8771 1.0016 C.ar 1 <0> -0.0718 3 C3 0.7907 0.9198 1.9318 C.ar 1 <0> -0.0836 4 C4 0.8067 -0.4150 1.5977 C.ar 1 <0> -0.1439 5 C5 1.2437 -0.8143 0.3392 C.ar 1 <0> 0.1126 6 C6 1.6667 0.1318 -0.5881 C.ar 1 <0> -0.1400 7 O1 1.2573 -2.1319 0.0149 O.3 1 <0> -0.4981 8 C7 1.2014 3.3023 1.3525 C.2 1 <0> -0.0060 9 C8 2.3415 4.0313 1.2732 C.2 1 <0> -0.2431 10 C9 3.5872 3.3820 1.1794 C.2 1 <0> 0.3608 11 O2 3.6537 2.1753 1.3010 O.2 1 <0> -0.3989 12 C10 4.8379 4.1842 0.9281 C.3 1 <0> -0.2175 13 C11 6.0256 3.2583 0.8718 C.2 1 <0> 0.3612 14 O3 5.8713 2.0628 1.0213 O.2 1 <0> -0.4009 15 C12 7.3140 3.7790 0.6459 C.2 1 <0> -0.2486 16 C13 8.3624 2.9390 0.4650 C.2 1 <0> -0.0018 17 C14 8.1252 1.5113 0.2204 C.ar 1 <0> -0.0861 18 C15 7.1612 1.1086 -0.7130 C.ar 1 <0> -0.0400 19 C16 6.9433 -0.2312 -0.9387 C.ar 1 <0> -0.1458 20 C17 7.6779 -1.1848 -0.2422 C.ar 1 <0> 0.1189 21 C18 8.6361 -0.7908 0.6855 C.ar 1 <0> -0.1528 22 C19 8.8660 0.5464 0.9152 C.ar 1 <0> -0.0821 23 O4 7.4586 -2.5048 -0.4684 O.3 1 <0> -0.4983 24 H1 1.9795 2.2035 -0.9871 H 1 <0> 0.1191 25 H2 0.4515 1.2287 2.9095 H 1 <0> 0.1259 26 H3 0.4796 -1.1540 2.3141 H 1 <0> 0.1286 27 H4 2.0051 -0.1837 -1.5640 H 1 <0> 0.1268 28 H5 0.4360 -2.4466 -0.3870 H 1 <0> 0.3894 29 H6 0.2826 3.7701 1.6739 H 1 <0> 0.1383 30 H7 2.2942 5.1103 1.2820 H 1 <0> 0.1378 31 H8 4.7453 4.7143 -0.0198 H 1 <0> 0.1229 32 H9 4.9762 4.9039 1.7349 H 1 <0> 0.1226 33 H10 7.4671 4.8477 0.6168 H 1 <0> 0.1373 34 H11 9.3723 3.3202 0.5009 H 1 <0> 0.1372 35 H12 6.5900 1.8484 -1.2541 H 1 <0> 0.1163 36 H13 6.2002 -0.5428 -1.6578 H 1 <0> 0.1264 37 H14 9.2037 -1.5355 1.2235 H 1 <0> 0.1287 38 H15 9.6132 0.8513 1.6329 H 1 <0> 0.1267 39 H16 8.0077 -2.8801 -1.1703 H 1 <0> 0.3900 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 28 1 14 8 9 2 15 8 29 1 16 9 10 1 17 9 30 1 18 10 11 2 19 10 12 1 20 12 13 1 21 12 31 1 22 12 32 1 23 13 14 2 24 13 15 1 25 15 16 2 26 15 33 1 27 16 17 1 28 16 34 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 35 1 33 19 20 ar 34 19 36 1 35 20 21 ar 36 20 23 1 37 21 22 ar 38 21 37 1 39 22 38 1 40 23 39 1 @MOLECULE ZINC19632644 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0737 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.1498 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.3745 4 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.2406 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4786 6 C4 3.5206 0.6384 -0.0281 C.3 1 <0> 0.0924 7 C5 4.0443 0.6237 1.4094 C.3 1 <0> -1.0263 8 O1 3.5585 -0.5400 2.0814 O.3 1 <0> -0.4899 9 P1 3.4652 2.1157 2.2823 P.3 1 <0> 2.1813 10 O2 3.9977 3.3916 1.5455 O.2 1 <0> -1.1524 11 O3 1.8988 2.1370 2.2974 O.3 1 <0> -1.1434 12 O4 4.0015 2.1007 3.7543 O.3 1 <0> -1.1336 13 P2 5.8670 0.5990 1.3918 P.3 1 <0> 2.2548 14 O5 6.3958 0.5842 2.8434 O.2 1 <0> -1.0648 15 O6 6.3578 -0.6655 0.6520 O.3 1 <0> -1.1160 16 O7 6.4143 1.9101 0.6346 O.3 1 <0> -0.8803 17 H1 -0.8984 1.9597 0.0252 H 1 <0> 0.2014 18 H2 1.5887 2.7994 0.0016 H 1 <0> 0.2106 19 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.2318 20 H4 3.8668 -0.2536 -0.5501 H 1 <0> 0.0931 21 H5 3.8911 1.5261 -0.5408 H 1 <0> 0.1169 22 H6 3.8286 -1.3728 1.6708 H 1 <0> 0.3234 23 H7 7.3787 1.9634 0.5875 H 1 <0> 0.3974 24 H8 -0.7811 -0.5763 0.0069 H 1 <0> 0.4400 @BOND 1 1 5 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 18 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 19 1 10 5 24 1 11 6 7 1 12 6 20 1 13 6 21 1 14 7 8 1 15 7 9 1 16 7 13 1 17 8 22 1 18 9 10 2 19 9 11 1 20 9 12 1 21 13 14 2 22 13 15 1 23 13 16 1 24 16 23 1 @MOLECULE ZINC04428529 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2392 0.7499 0.4410 C.3 1 <0> -0.2078 2 C2 -0.0087 -0.0029 0.0050 C.2 1 <0> 0.3654 3 O1 0.9751 -0.0090 0.7053 O.2 1 <0> -0.4551 4 C3 -0.0058 -0.7480 -1.3049 C.3 1 <0> -0.1327 5 H1 -0.5977 -0.2105 -2.0458 H 1 <0> 0.0974 6 C4 1.4457 -0.9366 -1.8119 C.3 1 <0> -0.1187 7 C5 1.6563 -2.4663 -1.9781 C.3 1 <0> -0.1151 8 C6 0.2281 -2.9912 -2.1642 C.3 1 <0> -0.0797 9 H2 -0.1306 -2.7676 -3.1689 H 1 <0> 0.0777 10 C7 -0.5545 -2.1579 -1.1120 C.3 1 <0> -0.0484 11 C8 -2.0320 -2.3534 -1.3936 C.3 1 <0> -0.1050 12 C9 -2.3501 -3.8348 -1.1371 C.3 1 <0> -0.1221 13 C10 -1.4869 -4.7552 -1.9953 C.3 1 <0> -0.0680 14 H3 -1.7516 -4.6145 -3.0433 H 1 <0> 0.0704 15 C11 0.0186 -4.4599 -1.8439 C.3 1 <0> -0.0776 16 H4 0.3295 -4.6658 -0.8196 H 1 <0> 0.0863 17 C12 0.8130 -5.3228 -2.8288 C.3 1 <0> -0.1117 18 C13 0.6504 -6.7960 -2.4488 C.3 1 <0> -0.0977 19 C14 -0.8298 -7.1283 -2.4005 C.2 1 <0> -0.0206 20 C15 -1.2396 -8.2240 -3.0392 C.2 1 <0> -0.2434 21 C16 -2.6565 -8.6023 -3.0133 C.2 1 <0> 0.3882 22 O2 -3.1376 -9.3339 -3.8531 O.2 1 <0> -0.4580 23 C17 -3.4884 -8.0313 -1.8815 C.3 1 <0> -0.1669 24 C18 -3.2210 -6.5276 -1.8316 C.3 1 <0> -0.1070 25 C19 -1.7621 -6.2120 -1.6023 C.3 1 <0> -0.0240 26 C20 -1.4650 -6.3615 -0.1089 C.3 1 <0> -0.1492 27 C21 -0.2210 -2.6561 0.2956 C.3 1 <0> -0.1569 28 H5 -1.1905 1.7730 0.0682 H 1 <0> 0.0955 29 H6 -2.1263 0.2591 0.0405 H 1 <0> 0.0849 30 H7 -1.2910 0.7620 1.5297 H 1 <0> 0.0839 31 H8 1.5753 -0.4347 -2.7707 H 1 <0> 0.0675 32 H9 2.1514 -0.5389 -1.0825 H 1 <0> 0.0789 33 H10 2.2629 -2.6787 -2.8585 H 1 <0> 0.0676 34 H11 2.1103 -2.8926 -1.0836 H 1 <0> 0.0698 35 H12 -2.6233 -1.7258 -0.7269 H 1 <0> 0.0664 36 H13 -2.2487 -2.1014 -2.4317 H 1 <0> 0.0681 37 H14 -2.1723 -4.0596 -0.0855 H 1 <0> 0.0749 38 H15 -3.4001 -4.0175 -1.3655 H 1 <0> 0.0667 39 H16 0.4362 -5.1633 -3.8390 H 1 <0> 0.0659 40 H17 1.8672 -5.0493 -2.7846 H 1 <0> 0.0725 41 H18 1.1411 -7.4219 -3.1942 H 1 <0> 0.0771 42 H19 1.0965 -6.9723 -1.4700 H 1 <0> 0.0840 43 H20 -0.5280 -8.8335 -3.5765 H 1 <0> 0.1337 44 H21 -4.5463 -8.2134 -2.0707 H 1 <0> 0.0925 45 H22 -3.1954 -8.4912 -0.9377 H 1 <0> 0.0997 46 H23 -3.5543 -6.0762 -2.7661 H 1 <0> 0.0701 47 H24 -3.7865 -6.0933 -1.0071 H 1 <0> 0.0811 48 H25 -2.1090 -5.6899 0.4587 H 1 <0> 0.0703 49 H26 -1.6529 -7.3905 0.1977 H 1 <0> 0.0586 50 H27 -0.4213 -6.1107 0.0807 H 1 <0> 0.0638 51 H28 -0.7594 -2.0571 1.0301 H 1 <0> 0.0512 52 H29 -0.5173 -3.7007 0.3910 H 1 <0> 0.0713 53 H30 0.8514 -2.5654 0.4685 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC00388113 23 23 0 0 0 SMALL USER_CHARGES (3R)-3-phenylbutanoic acid @ATOM 1 C1 1.8530 4.1185 -1.2433 C.3 1 <0> -0.1407 2 C2 1.1505 3.5924 0.0099 C.3 1 <0> -0.0392 3 H1 0.1181 3.9417 0.0214 H 1 <0> 0.0777 4 C3 1.8764 4.1058 1.2550 C.3 1 <0> -0.1484 5 C4 1.7503 5.6058 1.3273 C.2 1 <0> 0.4611 6 O1 1.1422 6.2029 0.4708 O.co2 1 <0> -0.6365 7 C5 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0594 8 C6 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1225 9 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1218 10 C8 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1380 11 C9 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1214 12 C10 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1159 13 H2 2.8855 3.7692 -1.2548 H 1 <0> 0.0409 14 H3 1.3359 3.7527 -2.1303 H 1 <0> 0.0396 15 H4 1.8382 5.2083 -1.2376 H 1 <0> 0.0866 16 H5 1.4312 3.6605 2.1447 H 1 <0> 0.0626 17 H6 2.9301 3.8320 1.2001 H 1 <0> 0.0640 18 H7 -0.9592 1.9054 0.0170 H 1 <0> 0.1198 19 H8 -0.9258 -0.5567 0.0079 H 1 <0> 0.1162 20 H9 1.2231 -1.7588 -0.0196 H 1 <0> 0.1147 21 H10 3.3386 -0.4987 -0.0327 H 1 <0> 0.1166 22 H11 3.3052 1.9634 -0.0192 H 1 <0> 0.1208 23 O2 2.3136 6.2785 2.3432 O.co2 1 <0> -0.7768 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 2 12 5 23 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 22 1 @MOLECULE ZINC00388112 23 23 0 0 0 SMALL USER_CHARGES (3S)-3-phenylbutanoic acid @ATOM 1 C1 -0.6410 3.1050 1.3386 C.3 1 <0> -0.1407 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0392 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0777 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1484 5 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4611 6 O1 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6365 7 C5 -0.0738 0.9805 2.4848 C.ar 1 <0> -0.0594 8 C6 1.2634 1.2217 2.7394 C.ar 1 <0> -0.1158 9 C7 1.8632 0.6760 3.8589 C.ar 1 <0> -0.1214 10 C8 1.1281 -0.1183 4.7190 C.ar 1 <0> -0.1380 11 C9 -0.2077 -0.3638 4.4615 C.ar 1 <0> -0.1218 12 C10 -0.8086 0.1854 3.3443 C.ar 1 <0> -0.1225 13 H2 -1.1148 3.5381 0.4577 H 1 <0> 0.0866 14 H3 -1.1511 3.4565 2.2354 H 1 <0> 0.0396 15 H4 0.4057 3.4074 1.3739 H 1 <0> 0.0409 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0625 17 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0640 18 H7 1.8386 1.8392 2.0654 H 1 <0> 0.1208 19 H8 2.9067 0.8681 4.0602 H 1 <0> 0.1166 20 H9 1.5974 -0.5468 5.5922 H 1 <0> 0.1147 21 H10 -0.7819 -0.9844 5.1335 H 1 <0> 0.1162 22 H11 -1.8522 -0.0064 3.1432 H 1 <0> 0.1198 23 O2 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7768 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 2 12 5 23 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 22 1 @MOLECULE ZINC04096213 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3814 0.6928 -1.1831 C.ar 1 <0> -0.1158 2 C2 1.5421 1.4076 -1.1974 C.ar 1 <0> -0.1308 3 C3 2.3439 1.4653 -0.0581 C.ar 1 <0> 0.1162 4 C4 1.9667 0.7933 1.1039 C.ar 1 <0> -0.1310 5 C5 0.8092 0.0738 1.1344 C.ar 1 <0> -0.0771 6 C6 -0.0073 0.0111 -0.0125 C.ar 1 <0> 0.0457 7 N1 -1.1479 -0.6938 0.0097 N.2 1 <0> -0.3862 8 C7 -1.3453 -1.6618 -0.8720 C.2 1 <0> 0.2029 9 C8 -0.2668 -2.0574 -1.7795 C.2 1 <0> -0.0943 10 C9 -0.4699 -3.0458 -2.6792 C.2 1 <0> -0.0875 11 C10 -1.7648 -3.7190 -2.7461 C.2 1 <0> 0.4116 12 O1 -1.9466 -4.6115 -3.5587 O.2 1 <0> -0.3921 13 C11 -2.8421 -3.3254 -1.8412 C.2 1 <0> -0.1025 14 C12 -2.6402 -2.3416 -0.9364 C.2 1 <0> -0.0240 15 Cl1 -4.3800 -4.1266 -1.9231 Cl 1 <0> -0.0081 16 Cl2 0.8084 -3.5149 -3.7560 Cl 1 <0> -0.0121 17 O2 3.4964 2.1781 -0.0805 O.3 1 <0> -0.4952 18 H1 -0.2408 0.6527 -2.0650 H 1 <0> 0.1339 19 H2 1.8416 1.9303 -2.0937 H 1 <0> 0.1387 20 H3 2.5934 0.8427 1.9821 H 1 <0> 0.1405 21 H4 0.5186 -0.4465 2.0351 H 1 <0> 0.1394 22 H5 0.6904 -1.5597 -1.7306 H 1 <0> 0.1614 23 H6 -3.4353 -2.0541 -0.2643 H 1 <0> 0.1696 24 H7 3.3926 3.1021 0.1852 H 1 <0> 0.3967 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 2 14 8 14 1 15 8 9 1 16 9 10 2 17 9 22 1 18 10 11 1 19 10 16 1 20 11 12 2 21 11 13 1 22 13 14 2 23 13 15 1 24 14 23 1 25 17 24 1 @MOLECULE ZINC08217876 47 46 0 0 0 SMALL USER_CHARGES hexadec-2-enal @ATOM 1 C1 -9.5561 12.3353 7.2044 C.3 1 <0> -0.1543 2 C2 -8.2208 11.5884 7.1940 C.3 1 <0> -0.1261 3 C3 -8.1853 10.6237 6.0069 C.3 1 <0> -0.1213 4 C4 -6.8500 9.8768 5.9965 C.3 1 <0> -0.1212 5 C5 -6.8145 8.9122 4.8094 C.3 1 <0> -0.1207 6 C6 -5.4792 8.1653 4.7990 C.3 1 <0> -0.1207 7 C7 -5.4437 7.2007 3.6120 C.3 1 <0> -0.1207 8 C8 -4.1084 6.4538 3.6016 C.3 1 <0> -0.1207 9 C9 -4.0728 5.4891 2.4145 C.3 1 <0> -0.1208 10 C10 -2.7376 4.7422 2.4041 C.3 1 <0> -0.1208 11 C11 -2.7020 3.7776 1.2171 C.3 1 <0> -0.1211 12 C12 -1.3668 3.0307 1.2067 C.3 1 <0> -0.1166 13 C13 -1.3312 2.0661 0.0196 C.3 1 <0> -0.1070 14 C14 -0.0160 1.3304 0.0094 C.2 1 <0> -0.0629 15 C15 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2592 16 C16 1.2785 -0.7180 -0.0140 C.2 1 <0> 0.3656 17 O1 1.2949 -1.9312 -0.0207 O.2 1 <0> -0.4648 18 H1 -9.6656 12.8967 6.2765 H 1 <0> 0.0533 19 H2 -10.3726 11.6187 7.2939 H 1 <0> 0.0533 20 H3 -9.5814 13.0225 8.0500 H 1 <0> 0.0535 21 H4 -8.1114 11.0269 8.1218 H 1 <0> 0.0603 22 H5 -7.4044 12.3049 7.1044 H 1 <0> 0.0603 23 H6 -8.2948 11.1852 5.0791 H 1 <0> 0.0605 24 H7 -9.0017 9.9072 6.0964 H 1 <0> 0.0606 25 H8 -6.7405 9.3154 6.9243 H 1 <0> 0.0605 26 H9 -6.0336 10.5934 5.9070 H 1 <0> 0.0605 27 H10 -6.9239 9.4737 3.8816 H 1 <0> 0.0604 28 H11 -7.6309 8.1956 4.8990 H 1 <0> 0.0604 29 H12 -5.3697 7.6038 5.7269 H 1 <0> 0.0604 30 H13 -4.6627 8.8819 4.7095 H 1 <0> 0.0604 31 H14 -5.5531 7.7621 2.6841 H 1 <0> 0.0604 32 H15 -6.2601 6.4841 3.7015 H 1 <0> 0.0604 33 H16 -3.9989 5.8923 4.5294 H 1 <0> 0.0605 34 H17 -3.2919 7.1703 3.5120 H 1 <0> 0.0605 35 H18 -4.1823 6.0506 1.4867 H 1 <0> 0.0608 36 H19 -4.8893 4.7726 2.5041 H 1 <0> 0.0607 37 H20 -2.6281 4.1808 3.3320 H 1 <0> 0.0613 38 H21 -1.9211 5.4588 2.3146 H 1 <0> 0.0615 39 H22 -2.8115 4.3391 0.2892 H 1 <0> 0.0630 40 H23 -3.5185 3.0610 1.3066 H 1 <0> 0.0625 41 H24 -1.2573 2.4692 2.1345 H 1 <0> 0.0651 42 H25 -0.5503 3.7473 1.1171 H 1 <0> 0.0663 43 H26 -1.4407 2.6275 -0.9082 H 1 <0> 0.0845 44 H27 -2.1477 1.3495 0.1091 H 1 <0> 0.0741 45 H28 0.9118 1.8831 0.0035 H 1 <0> 0.1230 46 H29 -0.9258 -0.5567 0.0079 H 1 <0> 0.1277 47 H30 2.2063 -0.1654 -0.0199 H 1 <0> 0.0966 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 11 1 30 10 37 1 31 10 38 1 32 11 12 1 33 11 39 1 34 11 40 1 35 12 13 1 36 12 41 1 37 12 42 1 38 13 14 1 39 13 43 1 40 13 44 1 41 14 15 2 42 14 45 1 43 15 16 1 44 15 46 1 45 16 17 2 46 16 47 1 @MOLECULE ZINC18279942 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4380 -0.3781 1.2647 C.3 1 <0> -0.1554 2 C2 -0.0633 0.1562 -0.0785 C.3 1 <0> -0.0882 3 C3 -1.5209 -0.2623 -0.2819 C.3 1 <0> -0.1307 4 C4 0.0351 1.6830 -0.0888 C.3 1 <0> 0.0797 5 O1 -0.7661 2.2192 0.9660 O.3 1 <0> -0.5653 6 C5 0.7945 -0.4178 -1.2079 C.3 1 <0> 0.1003 7 H1 0.8062 -1.5055 -1.1384 H 1 <0> 0.1263 8 C6 2.2014 0.1085 -1.0873 C.2 1 <0> 0.4773 9 O2 2.6355 0.8754 -1.9205 O.2 1 <0> -0.5364 10 N1 2.9774 -0.2731 -0.0535 N.am 1 <0> -0.7235 11 C7 4.3095 0.3120 0.1176 C.3 1 <0> 0.1377 12 C8 4.9749 -0.2886 1.3575 C.3 1 <0> -0.1960 13 C9 6.3452 0.3133 1.5335 C.2 1 <0> 0.4953 14 O3 6.7520 1.1454 0.7407 O.co2 1 <0> -0.6927 15 O4 7.0472 -0.0319 2.4687 O.co2 1 <0> -0.7003 16 O5 0.2461 -0.0270 -2.4683 O.3 1 <0> -0.5350 17 H2 0.4755 -1.4669 1.2314 H 1 <0> 0.0602 18 H3 1.4357 0.0140 1.4622 H 1 <0> 0.0692 19 H4 -0.2401 -0.0619 2.0574 H 1 <0> 0.0731 20 H5 -2.1414 0.1963 0.4880 H 1 <0> 0.0660 21 H6 -1.8593 0.0660 -1.2646 H 1 <0> 0.0610 22 H7 -1.6002 -1.3472 -0.2140 H 1 <0> 0.0560 23 H8 1.0735 1.9812 0.0561 H 1 <0> 0.0517 24 H9 -0.3220 2.0637 -1.0457 H 1 <0> 0.0463 25 H10 -0.7512 3.1846 1.0195 H 1 <0> 0.3801 26 H11 2.6538 -0.9352 0.5773 H 1 <0> 0.3974 27 H12 4.9169 0.0959 -0.7614 H 1 <0> 0.0701 28 H13 4.2193 1.3913 0.2404 H 1 <0> 0.0682 29 H14 4.3676 -0.0725 2.2365 H 1 <0> 0.0635 30 H15 5.0651 -1.3679 1.2347 H 1 <0> 0.0639 31 H16 0.2049 0.9302 -2.5995 H 1 <0> 0.3801 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 25 1 15 6 7 1 16 6 8 1 17 6 16 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 29 1 27 12 30 1 28 13 14 2 29 13 15 1 30 16 31 1 @MOLECULE ZINC04743888 51 54 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 1.3993 3.5838 0.0026 C.3 1 <0> -0.1486 2 C2 1.4175 2.0539 -0.0004 C.3 1 <0> -0.0453 3 C3 -0.0187 1.5259 0.0104 C.3 1 <0> -0.1059 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1546 5 C5 0.7407 -0.5112 1.2421 C.3 1 <0> 0.1047 6 H1 0.7562 -1.6011 1.2354 H 1 <0> 0.0501 7 C6 2.1758 0.0192 1.2338 C.3 1 <0> -0.1105 8 C7 2.1548 1.5492 1.2422 C.3 1 <0> -0.0686 9 H2 1.6430 1.9011 2.1379 H 1 <0> 0.0776 10 C8 3.5905 2.0783 1.2334 C.3 1 <0> -0.1184 11 C9 4.3094 1.5865 -0.0245 C.3 1 <0> -0.1155 12 C10 3.5725 2.0954 -1.2643 C.3 1 <0> -0.0748 13 H3 3.5702 3.1854 -1.2698 H 1 <0> 0.0862 14 C11 2.1353 1.5521 -1.2542 C.3 1 <0> -0.0730 15 H4 2.1703 0.4633 -1.2147 H 1 <0> 0.0722 16 C12 1.3660 1.9760 -2.5005 C.3 1 <0> -0.1193 17 C13 2.1107 1.5694 -3.7834 C.3 1 <0> -0.0977 18 C14 3.4854 2.2044 -3.7274 C.3 1 <0> -0.1231 19 C15 4.2414 1.5777 -2.5244 C.3 1 <0> -0.0792 20 H5 4.1928 0.4895 -2.5636 H 1 <0> 0.0798 21 C16 5.6777 2.0621 -2.7608 C.3 1 <0> -0.1114 22 C17 5.8125 1.9346 -4.3142 C.3 1 <0> -0.1769 23 C18 4.3997 1.9511 -4.8890 C.2 1 <0> 0.3801 24 O1 4.0822 1.7922 -6.0433 O.2 1 <0> -0.4389 25 C19 3.3356 3.7116 -3.5106 C.3 1 <0> -0.1426 26 O2 0.0699 -0.0517 2.4172 O.3 1 <0> -0.5631 27 H6 0.8885 3.9393 0.8975 H 1 <0> 0.0535 28 H7 2.4225 3.9594 -0.0052 H 1 <0> 0.0612 29 H8 0.8738 3.9426 -0.8824 H 1 <0> 0.0555 30 H9 -0.5455 1.8872 -0.8728 H 1 <0> 0.0631 31 H10 -0.5285 1.8776 0.9073 H 1 <0> 0.0672 32 H11 -1.0205 -0.3813 0.0087 H 1 <0> 0.0614 33 H12 0.5131 -0.3555 -0.8943 H 1 <0> 0.0733 34 H13 2.7015 -0.3417 2.1178 H 1 <0> 0.0660 35 H14 2.6877 -0.3321 0.3380 H 1 <0> 0.0794 36 H15 3.5758 3.1682 1.2407 H 1 <0> 0.0654 37 H16 4.1162 1.7165 2.1171 H 1 <0> 0.0606 38 H17 5.3321 1.9636 -0.0294 H 1 <0> 0.0625 39 H18 4.3239 0.4967 -0.0321 H 1 <0> 0.0630 40 H19 1.2383 3.0584 -2.4899 H 1 <0> 0.0707 41 H20 0.3845 1.5020 -2.4923 H 1 <0> 0.0659 42 H21 1.5697 1.9329 -4.6571 H 1 <0> 0.0687 43 H22 2.2050 0.4846 -3.8307 H 1 <0> 0.0640 44 H23 5.7914 3.1013 -2.4523 H 1 <0> 0.0771 45 H24 6.3920 1.4228 -2.2421 H 1 <0> 0.0786 46 H25 6.2761 1.0776 -4.5393 H 1 <0> 0.0865 47 H26 6.3895 2.7665 -4.7180 H 1 <0> 0.0967 48 H27 4.3225 4.1664 -3.4264 H 1 <0> 0.0608 49 H28 2.8047 4.1492 -4.3560 H 1 <0> 0.0586 50 H29 2.7727 3.8927 -2.5949 H 1 <0> 0.0825 51 H30 -0.8469 -0.3506 2.4890 H 1 <0> 0.3747 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC01570604 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3800 0.0096 C.ar 1 <0> -0.1030 2 C2 1.1680 2.0959 0.0022 C.ar 1 <0> -0.1239 3 C3 2.3774 1.4344 -0.0134 C.ar 1 <0> -0.0910 4 C4 2.4052 0.0353 -0.0212 C.ar 1 <0> -0.0888 5 C5 1.2030 -0.6808 -0.0131 C.ar 1 <0> -0.0956 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1240 7 C7 3.6906 -0.6783 -0.0383 C.2 1 <0> 0.0013 8 C8 3.7132 -2.0317 -0.0458 C.2 1 <0> -0.2510 9 C9 4.9460 -2.7162 -0.0622 C.2 1 <0> 0.3873 10 O1 5.9874 -2.0914 -0.0696 O.2 1 <0> -0.4627 11 C10 4.9712 -4.2229 -0.0706 C.3 1 <0> -0.1305 12 C11 4.8689 -4.7427 1.3648 C.3 1 <0> -0.1057 13 C12 4.8945 -6.2724 1.3563 C.3 1 <0> -0.1176 14 C13 6.2038 -6.7571 0.7305 C.3 1 <0> -0.1229 15 C14 6.3062 -6.2374 -0.7048 C.3 1 <0> -0.1196 16 C15 6.2806 -4.7076 -0.6964 C.3 1 <0> -0.1075 17 H1 -0.9608 1.9042 0.0260 H 1 <0> 0.1262 18 H2 1.1448 3.1756 0.0082 H 1 <0> 0.1280 19 H3 3.3009 1.9944 -0.0199 H 1 <0> 0.1289 20 H4 1.2160 -1.7607 -0.0191 H 1 <0> 0.1290 21 H5 -0.9266 -0.5553 0.0079 H 1 <0> 0.1276 22 H6 4.6167 -0.1227 -0.0449 H 1 <0> 0.1359 23 H7 2.7871 -2.5873 -0.0392 H 1 <0> 0.1324 24 H8 4.1296 -4.5972 -0.6534 H 1 <0> 0.0943 25 H9 5.7106 -4.3684 1.9476 H 1 <0> 0.0672 26 H10 3.9361 -4.3974 1.8106 H 1 <0> 0.0676 27 H11 4.8216 -6.6427 2.3789 H 1 <0> 0.0659 28 H12 4.0529 -6.6467 0.7735 H 1 <0> 0.0643 29 H13 7.0455 -6.3829 1.3133 H 1 <0> 0.0628 30 H14 6.2221 -7.8470 0.7245 H 1 <0> 0.0631 31 H15 7.2390 -6.5827 -1.1507 H 1 <0> 0.0648 32 H16 5.4645 -6.6116 -1.2876 H 1 <0> 0.0623 33 H17 6.3535 -4.3374 -1.7189 H 1 <0> 0.0630 34 H18 7.1222 -4.3334 -0.1136 H 1 <0> 0.0720 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 10 2 18 9 11 1 19 11 16 1 20 11 12 1 21 11 24 1 22 12 13 1 23 12 25 1 24 12 26 1 25 13 14 1 26 13 27 1 27 13 28 1 28 14 15 1 29 14 29 1 30 14 30 1 31 15 16 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 @MOLECULE ZINC08437018 62 61 0 0 0 SMALL USER_CHARGES 2-aminooctadecane-1,3,4-triol @ATOM 1 C1 11.1868 20.3199 1.2869 C.3 1 <0> -0.1547 2 C2 11.3172 18.7955 1.2756 C.3 1 <0> -0.1261 3 C3 9.9306 18.1661 1.1269 C.3 1 <0> -0.1214 4 C4 10.0610 16.6417 1.1156 C.3 1 <0> -0.1212 5 C5 8.6744 16.0123 0.9668 C.3 1 <0> -0.1208 6 C6 8.8048 14.4880 0.9555 C.3 1 <0> -0.1207 7 C7 7.4182 13.8586 0.8067 C.3 1 <0> -0.1208 8 C8 7.5486 12.3342 0.7954 C.3 1 <0> -0.1207 9 C9 6.1620 11.7048 0.6466 C.3 1 <0> -0.1209 10 C10 6.2924 10.1804 0.6353 C.3 1 <0> -0.1208 11 C11 4.9058 9.5510 0.4866 C.3 1 <0> -0.1208 12 C12 5.0362 8.0266 0.4753 C.3 1 <0> -0.1207 13 C13 3.6496 7.3972 0.3265 C.3 1 <0> -0.1173 14 C14 3.7800 5.8729 0.3152 C.3 1 <0> -0.1500 15 C15 2.3934 5.2435 0.1664 C.3 1 <0> 0.0797 16 H1 1.7382 5.6178 0.9530 H 1 <0> 0.1115 17 C16 2.5090 3.7221 0.2800 C.3 1 <0> 0.0589 18 H2 3.2242 3.3560 -0.4566 H 1 <0> 0.1324 19 C17 1.1414 3.0861 0.0231 C.3 1 <0> 0.0008 20 H3 0.7563 3.4283 -0.9375 H 1 <0> 0.1630 21 C18 0.1727 3.4930 1.1352 C.3 1 <0> 0.0437 22 O1 -1.1330 2.9959 0.8350 O.3 1 <0> -0.5748 23 O2 2.9568 3.3751 1.5920 O.3 1 <0> -0.5422 24 O3 1.8494 5.5858 -1.1098 O.3 1 <0> -0.5479 25 H4 10.7350 20.6528 0.3525 H 1 <0> 0.0535 26 H5 10.5579 20.6246 2.1234 H 1 <0> 0.0535 27 H6 12.1746 20.7683 1.3929 H 1 <0> 0.0542 28 H7 11.7690 18.4625 2.2100 H 1 <0> 0.0603 29 H8 11.9462 18.4908 0.4391 H 1 <0> 0.0603 30 H9 9.4788 18.4991 0.1924 H 1 <0> 0.0607 31 H10 9.3017 18.4708 1.9633 H 1 <0> 0.0606 32 H11 10.5128 16.3088 2.0500 H 1 <0> 0.0606 33 H12 10.6900 16.3371 0.2791 H 1 <0> 0.0606 34 H13 8.2226 16.3453 0.0324 H 1 <0> 0.0606 35 H14 8.0455 16.3170 1.8033 H 1 <0> 0.0605 36 H15 9.2566 14.1550 1.8899 H 1 <0> 0.0605 37 H16 9.4338 14.1833 0.1190 H 1 <0> 0.0605 38 H17 6.9664 14.1915 -0.1277 H 1 <0> 0.0607 39 H18 6.7893 14.1632 1.6432 H 1 <0> 0.0606 40 H19 8.0004 12.0012 1.7298 H 1 <0> 0.0606 41 H20 8.1776 12.0295 -0.0411 H 1 <0> 0.0606 42 H21 5.7102 12.0377 -0.2878 H 1 <0> 0.0609 43 H22 5.5331 12.0095 1.4831 H 1 <0> 0.0607 44 H23 6.7442 9.8475 1.5697 H 1 <0> 0.0608 45 H24 6.9214 9.8757 -0.2011 H 1 <0> 0.0609 46 H25 4.4540 9.8840 -0.4479 H 1 <0> 0.0619 47 H26 4.2769 9.8557 1.3230 H 1 <0> 0.0613 48 H27 5.4880 7.6937 1.4097 H 1 <0> 0.0619 49 H28 5.6652 7.7220 -0.3612 H 1 <0> 0.0617 50 H29 3.1978 7.7302 -0.6079 H 1 <0> 0.0709 51 H30 3.0207 7.7019 1.1630 H 1 <0> 0.0627 52 H31 4.2318 5.5399 1.2496 H 1 <0> 0.0847 53 H32 4.4090 5.5682 -0.5213 H 1 <0> 0.0722 54 H33 0.1396 4.5800 1.2085 H 1 <0> 0.0981 55 H34 0.5115 3.0750 2.0831 H 1 <0> 0.0736 56 H35 -1.8003 3.2169 1.4990 H 1 <0> 0.4131 57 H36 1.8447 1.3237 -0.7757 H 1 <0> 0.4383 58 H37 1.6528 1.2833 0.8758 H 1 <0> 0.4367 59 H38 2.3674 3.6701 2.2996 H 1 <0> 0.3893 60 H39 2.3818 5.2834 -1.8583 H 1 <0> 0.3837 61 N1 1.2533 1.6169 0.0001 N.4 1 <0> -0.6387 62 H40 0.3185 1.2090 -0.1185 H 1 <0> 0.4478 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 1 36 12 48 1 37 12 49 1 38 13 14 1 39 13 50 1 40 13 51 1 41 14 15 1 42 14 52 1 43 14 53 1 44 15 16 1 45 15 17 1 46 15 24 1 47 17 18 1 48 17 19 1 49 17 23 1 50 19 20 1 51 19 21 1 52 19 61 1 53 21 22 1 54 21 54 1 55 21 55 1 56 22 56 1 57 23 59 1 58 24 60 1 59 57 61 1 60 58 61 1 61 61 62 1 @MOLECULE ZINC00388090 21 21 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-3-phenyl-propanoic acid @ATOM 1 C1 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1363 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1228 3 C3 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1078 4 C4 -1.2377 3.1328 0.0303 C.ar 1 <0> -0.0603 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1204 6 C6 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1222 7 C7 -2.5528 3.8685 0.0469 C.3 1 <0> -0.1007 8 C8 -3.0120 4.1248 -1.3898 C.3 1 <0> 0.0713 9 H1 -2.2270 4.6501 -1.9339 H 1 <0> 0.0975 10 C9 -4.2623 4.9660 -1.3751 C.2 1 <0> 0.4381 11 O1 -5.3035 4.5080 -1.7825 O.co2 1 <0> -0.6310 12 O2 -3.2844 2.8779 -2.0325 O.3 1 <0> -0.5562 13 H2 2.1175 1.2560 -0.0115 H 1 <0> 0.1148 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1164 15 H4 -2.1469 1.1980 0.0188 H 1 <0> 0.1190 16 H5 -0.0647 4.9201 0.0280 H 1 <0> 0.1220 17 H6 2.0841 3.7181 0.0014 H 1 <0> 0.1170 18 H7 -3.2994 3.2665 0.5650 H 1 <0> 0.0689 19 H8 -2.4304 4.8199 0.5645 H 1 <0> 0.0889 20 H9 -3.9747 2.3557 -1.6012 H 1 <0> 0.3683 21 O3 -4.2192 6.2242 -0.9094 O.co2 1 <0> -0.7645 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 21 1 21 12 20 1 @MOLECULE ZINC38139375 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5058 0.0103 C.3 1 <0> -0.1266 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1209 3 C3 -0.0669 -0.6251 -1.0470 C.2 1 <0> -0.1386 4 C4 -0.0572 -2.1247 -1.1107 C.3 1 <0> -0.0851 5 C5 0.8696 -2.6148 -2.2157 C.3 1 <0> -0.0358 6 C6 1.7241 -3.8293 -1.7692 C.2 1 <0> -0.1402 7 C7 2.4411 -3.8467 -0.7290 C.2 1 <0> -0.1443 8 C8 2.6339 -2.6298 0.1839 C.3 1 <0> -0.0753 9 C9 2.3277 -2.9772 1.5982 C.2 1 <0> -0.1123 10 C10 1.8023 -2.0792 2.3690 C.2 1 <0> -0.1684 11 C11 1.4901 -0.6953 1.9122 C.3 1 <0> -0.0842 12 C12 0.0241 -0.6489 1.4003 C.3 1 <0> -0.0968 13 C13 2.6249 -4.3433 2.1374 C.3 1 <0> -0.1203 14 C14 0.0220 -3.0620 -3.4617 C.3 1 <0> -0.1436 15 C15 1.8613 -1.4793 -2.6828 C.3 1 <0> -0.1401 16 H1 1.0042 1.8831 0.0026 H 1 <0> 0.0639 17 H2 -0.5456 1.8669 -0.8727 H 1 <0> 0.0580 18 H3 -0.5286 1.8573 0.9071 H 1 <0> 0.0622 19 H4 -0.1352 -0.0688 -1.9597 H 1 <0> 0.1040 20 H5 0.3117 -2.5227 -0.2214 H 1 <0> 0.0809 21 H6 -1.0357 -2.5217 -1.3367 H 1 <0> 0.0733 22 H7 1.6077 -4.7339 -2.2947 H 1 <0> 0.1011 23 H8 2.9981 -4.7532 -0.4667 H 1 <0> 0.1070 24 H9 3.6889 -2.2884 0.1873 H 1 <0> 0.0708 25 H10 2.0615 -1.8197 -0.1621 H 1 <0> 0.0941 26 H11 1.5920 -2.3167 3.4158 H 1 <0> 0.1018 27 H12 1.5519 0.0437 2.7429 H 1 <0> 0.0735 28 H13 2.1582 -0.4574 1.1083 H 1 <0> 0.0701 29 H14 -0.6455 -0.1313 2.1123 H 1 <0> 0.0771 30 H15 -0.3863 -1.7214 1.2336 H 1 <0> 0.0668 31 H16 3.6343 -4.3600 2.5484 H 1 <0> 0.0659 32 H17 1.9090 -4.5879 2.9221 H 1 <0> 0.0620 33 H18 2.5476 -5.0758 1.3339 H 1 <0> 0.0666 34 H19 -0.5597 -2.2161 -3.8279 H 1 <0> 0.0558 35 H20 0.6900 -3.4116 -4.2489 H 1 <0> 0.0553 36 H21 -0.6519 -3.8683 -3.1723 H 1 <0> 0.0545 37 H22 2.4706 -1.1588 -1.8378 H 1 <0> 0.0569 38 H23 2.5078 -1.8635 -3.4718 H 1 <0> 0.0532 39 H24 1.2904 -0.6315 -3.0615 H 1 <0> 0.0577 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 7 2 16 6 22 1 17 7 8 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 2 23 9 13 1 24 10 11 1 25 10 26 1 26 11 12 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 @MOLECULE ZINC04095869 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0950 1.6074 -0.0891 C.3 1 <0> -0.1375 2 C2 -0.0409 0.0785 -0.0860 C.3 1 <0> -0.0232 3 C3 0.6296 -0.4403 -1.3528 C.3 1 <0> -0.1060 4 C4 2.0882 0.0231 -1.4068 C.3 1 <0> -0.1683 5 C5 2.7939 -0.4142 -0.1482 C.2 1 <0> 0.3885 6 O1 3.9923 -0.6043 -0.1593 O.2 1 <0> -0.4663 7 C6 2.0342 -0.6068 1.0844 C.2 1 <0> -0.2437 8 C7 0.7262 -0.3850 1.1320 C.2 1 <0> -0.0170 9 C8 -0.0353 -0.5928 2.4211 C.3 1 <0> -0.0983 10 C9 -1.0727 -1.6978 2.2095 C.3 1 <0> -0.1054 11 C10 -1.3861 -1.8424 0.7294 C.3 1 <0> -0.0701 12 H1 -0.5150 -2.3679 0.2805 H 1 <0> 0.0642 13 C11 -1.4652 -0.4865 0.0312 C.3 1 <0> -0.0596 14 H2 -2.0329 0.2149 0.6452 H 1 <0> 0.0884 15 C12 -2.1191 -0.6273 -1.3354 C.3 1 <0> 0.1213 16 H3 -1.5577 -1.3529 -1.9335 H 1 <0> 0.0569 17 C13 -3.5780 -1.1004 -1.2349 C.3 1 <0> -0.1416 18 C14 -3.8245 -1.8537 0.0422 C.3 1 <0> -0.0303 19 C15 -2.5934 -2.6881 0.4466 C.3 1 <0> -0.0855 20 H4 -2.3402 -3.3895 -0.3736 H 1 <0> 0.0915 21 C16 -3.1298 -3.5159 1.6248 C.3 1 <0> -0.1192 22 C17 -4.5941 -3.8325 1.2227 C.3 1 <0> -0.1086 23 C18 -4.9198 -2.9351 0.0001 C.3 1 <0> -0.1350 24 H5 -5.8968 -2.4723 0.1227 H 1 <0> 0.0991 25 C19 -4.8682 -3.7516 -1.2580 C.2 1 <0> 0.3597 26 O2 -3.8134 -3.9329 -1.8173 O.2 1 <0> -0.4200 27 C20 -6.1327 -4.3454 -1.8233 C.3 1 <0> 0.0233 28 O3 -5.8261 -5.0731 -3.0144 O.3 1 <0> -0.5553 29 C21 -4.2327 -0.8762 1.1577 C.3 1 <0> -0.1498 30 O4 -2.1066 0.6300 -2.0229 O.3 1 <0> -0.5637 31 H6 0.9187 2.0068 -0.1195 H 1 <0> 0.0528 32 H7 -0.6468 1.9497 -0.9647 H 1 <0> 0.0839 33 H8 -0.5956 1.9551 0.8145 H 1 <0> 0.0547 34 H9 0.5993 -1.5329 -1.3624 H 1 <0> 0.0663 35 H10 0.1054 -0.0651 -2.2338 H 1 <0> 0.0894 36 H11 2.5778 -0.4397 -2.2693 H 1 <0> 0.0925 37 H12 2.1438 1.1034 -1.5104 H 1 <0> 0.1032 38 H13 2.5477 -0.9385 1.9759 H 1 <0> 0.1290 39 H14 0.6567 -0.8951 3.2064 H 1 <0> 0.0774 40 H15 -0.5380 0.3283 2.7056 H 1 <0> 0.0838 41 H16 -0.6691 -2.6366 2.5871 H 1 <0> 0.0704 42 H17 -1.9737 -1.4421 2.7600 H 1 <0> 0.0734 43 H18 -4.2334 -0.2135 -1.2648 H 1 <0> 0.0711 44 H19 -3.8083 -1.6935 -2.1226 H 1 <0> 0.0683 45 H20 -2.5568 -4.4417 1.7259 H 1 <0> 0.0661 46 H21 -3.0955 -2.9551 2.5556 H 1 <0> 0.0766 47 H22 -4.6880 -4.8825 0.9460 H 1 <0> 0.0658 48 H23 -5.2695 -3.6006 2.0450 H 1 <0> 0.0787 49 H24 -6.5772 -5.0187 -1.0905 H 1 <0> 0.0803 50 H25 -6.8365 -3.5465 -2.0566 H 1 <0> 0.0801 51 H26 -6.5950 -5.4835 -3.4334 H 1 <0> 0.3857 52 H27 -5.0726 -0.2693 0.8196 H 1 <0> 0.0561 53 H28 -4.5246 -1.4385 2.0447 H 1 <0> 0.0610 54 H29 -3.3902 -0.2282 1.3992 H 1 <0> 0.0681 55 H30 -2.5107 0.6022 -2.9010 H 1 <0> 0.3767 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @MOLECULE ZINC00388089 21 21 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-3-phenyl-propanoic acid @ATOM 1 C1 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1363 2 C2 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1227 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1080 4 C4 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.0602 5 C5 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1204 6 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1222 7 C7 -2.5137 0.9795 0.0193 C.3 1 <0> -0.1008 8 C8 -2.9450 0.7107 1.4624 C.3 1 <0> 0.0713 9 H1 -2.9998 1.6534 2.0069 H 1 <0> 0.0975 10 C9 -4.2988 0.0485 1.4671 C.2 1 <0> 0.4382 11 O1 -4.4169 -1.0820 1.8767 O.co2 1 <0> -0.6309 12 O2 -1.9924 -0.1484 2.0922 O.3 1 <0> -0.5562 13 H2 2.0841 3.7181 0.0014 H 1 <0> 0.1148 14 H3 2.1175 1.2560 -0.0115 H 1 <0> 0.1164 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1189 16 H5 -2.1802 3.6600 0.0410 H 1 <0> 0.1220 17 H6 -0.0647 4.9201 0.0276 H 1 <0> 0.1170 18 H7 -3.2837 1.5610 -0.4877 H 1 <0> 0.0890 19 H8 -2.3729 0.0317 -0.5003 H 1 <0> 0.0689 20 H9 -1.8913 -1.0074 1.6599 H 1 <0> 0.3682 21 O3 -5.3733 0.7147 1.0161 O.co2 1 <0> -0.7645 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 21 1 21 12 20 1 @MOLECULE ZINC00402766 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0918 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6179 3 C2 -1.1983 -0.8485 0.0031 C.3 1 <0> 0.1778 4 H1 -1.9335 -0.4599 -0.7015 H 1 <0> 0.1009 5 C3 -0.7183 -2.2476 -0.4424 C.3 1 <0> -0.1232 6 C4 0.7699 -2.2185 -0.0238 C.3 1 <0> -0.1590 7 C5 1.1220 -0.7473 -0.0131 C.2 1 <0> 0.5152 8 O1 2.2505 -0.3031 -0.0153 O.2 1 <0> -0.5249 9 C6 -1.7883 -0.9143 1.3883 C.ar 1 <0> -0.1559 10 C7 -3.1636 -0.9124 1.5664 C.ar 1 <0> -0.0628 11 C8 -3.6616 -0.9741 2.8586 C.ar 1 <0> -0.1698 12 C9 -2.7771 -1.0350 3.9191 C.ar 1 <0> 0.1011 13 N2 -1.4749 -1.0344 3.7122 N.ar 1 <0> -0.4819 14 C10 -0.9659 -0.9829 2.4966 C.ar 1 <0> 0.1163 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0857 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0640 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0604 18 H5 -1.2575 -3.0323 0.0882 H 1 <0> 0.0942 19 H6 -0.8178 -2.3689 -1.5211 H 1 <0> 0.0919 20 H7 0.8956 -2.6520 0.9684 H 1 <0> 0.1064 21 H8 1.3819 -2.7491 -0.7532 H 1 <0> 0.1077 22 H9 -3.8308 -0.8636 0.7185 H 1 <0> 0.1379 23 H10 -4.7272 -0.9741 3.0346 H 1 <0> 0.1389 24 H11 -3.1571 -1.0833 4.9289 H 1 <0> 0.1582 25 H12 0.1061 -0.9898 2.3661 H 1 <0> 0.1471 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 18 1 12 5 19 1 13 6 7 1 14 6 20 1 15 6 21 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 22 1 21 11 12 ar 22 11 23 1 23 12 13 ar 24 12 24 1 25 13 14 ar 26 14 25 1 @MOLECULE ZINC00402767 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3773 0.0096 C.ar 1 <0> -0.0994 2 C2 1.1704 2.0865 0.0021 C.ar 1 <0> -0.1167 3 C3 2.3791 1.4158 -0.0135 C.ar 1 <0> -0.0973 4 C4 2.4036 0.0335 -0.0211 C.ar 1 <0> -0.0655 5 C5 1.2131 -0.6803 -0.0131 C.ar 1 <0> 0.1149 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1343 7 O1 1.2339 -2.0393 -0.0210 O.3 1 <0> -0.4876 8 Cl1 3.9216 -0.8087 -0.0412 Cl 1 <0> -0.0563 9 H1 -0.9595 1.9038 0.0259 H 1 <0> 0.1348 10 H2 1.1531 3.1663 0.0080 H 1 <0> 0.1360 11 H3 3.3049 1.9720 -0.0200 H 1 <0> 0.1382 12 H4 -0.9256 -0.5571 0.0082 H 1 <0> 0.1389 13 H5 1.2489 -2.4376 0.8601 H 1 <0> 0.3943 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 @MOLECULE ZINC04095858 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0770 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1084 4 C4 0.0259 -2.0791 -1.2097 C.ar 1 <0> 0.1386 5 C5 0.0449 -2.7781 -0.0153 C.ar 1 <0> -0.1496 6 C6 0.0389 -2.0905 1.1864 C.ar 1 <0> -0.0777 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0702 8 O1 0.0225 -0.0339 2.3812 O.3 1 <0> -0.4896 9 C8 0.0545 -2.8521 2.4867 C.3 1 <0> -0.1113 10 C9 0.0784 -4.2852 0.0124 C.3 1 <0> -0.0772 11 C10 -0.3568 -4.8361 -1.3477 C.3 1 <0> -0.1484 12 C11 0.4167 -4.0876 -2.4407 C.3 1 <0> 0.1187 13 O2 0.0230 -2.7150 -2.4113 O.3 1 <0> -0.3000 14 C12 1.9196 -4.1985 -2.1763 C.3 1 <0> -0.1780 15 C13 0.0877 -4.6889 -3.8086 C.3 1 <0> -0.1037 16 C14 0.9538 -4.0233 -4.8799 C.3 1 <0> -0.1215 17 C15 0.6248 -4.6246 -6.2478 C.3 1 <0> -0.1149 18 C16 1.4909 -3.9590 -7.3191 C.3 1 <0> -0.0910 19 H1 2.5420 -4.0509 -7.0454 H 1 <0> 0.0676 20 C17 1.1198 -2.4787 -7.4278 C.3 1 <0> -0.1501 21 C18 1.2528 -4.6447 -8.6660 C.3 1 <0> -0.1149 22 C19 2.2082 -4.0635 -9.7102 C.3 1 <0> -0.1220 23 C20 1.9701 -4.7492 -11.0570 C.3 1 <0> -0.1150 24 C21 2.9255 -4.1680 -12.1012 C.3 1 <0> -0.0921 25 H2 3.9515 -4.2562 -11.7439 H 1 <0> 0.0677 26 C22 2.5914 -2.6930 -12.3332 C.3 1 <0> -0.1500 27 C23 2.7749 -4.9378 -13.4148 C.3 1 <0> -0.1152 28 C24 3.8158 -4.4402 -14.4197 C.3 1 <0> -0.1227 29 C25 3.6652 -5.2101 -15.7333 C.3 1 <0> -0.1155 30 C26 4.7061 -4.7125 -16.7383 C.3 1 <0> -0.0985 31 C27 4.6387 -5.5653 -18.0068 C.3 1 <0> -0.1490 32 C28 4.4179 -3.2516 -17.0899 C.3 1 <0> -0.1495 33 C29 -0.0125 0.0741 -2.4958 C.3 1 <0> -0.1060 34 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0737 35 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0713 36 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0679 37 H6 -0.8609 0.1466 2.7307 H 1 <0> 0.3820 38 H7 1.0859 -3.0205 2.7967 H 1 <0> 0.0729 39 H8 -0.4653 -2.2755 3.2518 H 1 <0> 0.0681 40 H9 -0.4456 -3.8112 2.3521 H 1 <0> 0.0682 41 H10 1.0917 -4.6215 0.2325 H 1 <0> 0.0795 42 H11 -0.5994 -4.6489 0.7847 H 1 <0> 0.0832 43 H12 -0.1314 -5.9011 -1.4019 H 1 <0> 0.0840 44 H13 -1.4271 -4.6792 -1.4822 H 1 <0> 0.0765 45 H14 2.2128 -5.2483 -2.1804 H 1 <0> 0.0715 46 H15 2.4658 -3.6656 -2.9547 H 1 <0> 0.0708 47 H16 2.1510 -3.7605 -1.2053 H 1 <0> 0.0631 48 H17 0.2889 -5.7600 -3.7925 H 1 <0> 0.0811 49 H18 -0.9649 -4.5203 -4.0359 H 1 <0> 0.0728 50 H19 0.7526 -2.9521 -4.8960 H 1 <0> 0.0726 51 H20 2.0064 -4.1919 -4.6526 H 1 <0> 0.0645 52 H21 0.8260 -5.6957 -6.2318 H 1 <0> 0.0598 53 H22 -0.4278 -4.4559 -6.4751 H 1 <0> 0.0612 54 H23 1.7368 -2.0045 -8.1911 H 1 <0> 0.0542 55 H24 0.0687 -2.3867 -7.7016 H 1 <0> 0.0527 56 H25 1.2894 -1.9901 -6.4683 H 1 <0> 0.0562 57 H26 1.4320 -5.7151 -8.5654 H 1 <0> 0.0593 58 H27 0.2233 -4.4768 -8.9822 H 1 <0> 0.0603 59 H28 2.0290 -2.9930 -9.8107 H 1 <0> 0.0666 60 H29 3.2378 -4.2313 -9.3940 H 1 <0> 0.0587 61 H30 2.1494 -5.8196 -10.9565 H 1 <0> 0.0594 62 H31 0.9406 -4.5813 -11.3732 H 1 <0> 0.0602 63 H32 3.2721 -2.2790 -13.0771 H 1 <0> 0.0546 64 H33 1.5654 -2.6048 -12.6905 H 1 <0> 0.0527 65 H34 2.6987 -2.1446 -11.3974 H 1 <0> 0.0549 66 H35 2.9260 -6.0017 -13.2318 H 1 <0> 0.0596 67 H36 1.7750 -4.7769 -13.8176 H 1 <0> 0.0603 68 H37 3.6647 -3.3764 -14.6027 H 1 <0> 0.0666 69 H38 4.8158 -4.6012 -14.0169 H 1 <0> 0.0591 70 H39 3.8163 -6.2739 -15.5504 H 1 <0> 0.0599 71 H40 2.6652 -5.0491 -16.1362 H 1 <0> 0.0606 72 H41 5.7010 -4.7912 -16.3000 H 1 <0> 0.0678 73 H42 3.6438 -5.4865 -18.4451 H 1 <0> 0.0536 74 H43 5.3802 -5.2108 -18.7227 H 1 <0> 0.0536 75 H44 4.8440 -6.6060 -17.7563 H 1 <0> 0.0533 76 H45 4.4659 -2.6441 -16.1862 H 1 <0> 0.0562 77 H46 5.1594 -2.8971 -17.8059 H 1 <0> 0.0523 78 H47 3.4230 -3.1729 -17.5282 H 1 <0> 0.0533 79 H48 1.0107 0.2732 -2.8147 H 1 <0> 0.0677 80 H49 -0.5217 -0.5171 -3.2569 H 1 <0> 0.0708 81 H50 -0.5396 1.0179 -2.3559 H 1 <0> 0.0680 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 11 43 1 25 11 44 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 45 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 17 1 36 16 50 1 37 16 51 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 22 1 48 21 57 1 49 21 58 1 50 22 23 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 23 62 1 56 24 25 1 57 24 26 1 58 24 27 1 59 26 63 1 60 26 64 1 61 26 65 1 62 27 28 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 30 1 69 29 70 1 70 29 71 1 71 30 31 1 72 30 32 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 33 80 1 82 33 81 1 @MOLECULE ZINC06525297 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0665 -0.4113 0.8105 C.ar 1 <0> -0.0733 2 C2 2.2492 0.2973 0.8015 C.ar 1 <0> -0.1339 3 C3 2.3858 1.4152 -0.0090 C.ar 1 <0> 0.1033 4 C4 1.3281 1.8273 -0.8182 C.ar 1 <0> 0.0780 5 C5 0.1401 1.1224 -0.8146 C.ar 1 <0> -0.0768 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0444 7 C7 -1.2637 -0.7605 0.0100 C.2 1 <0> 0.1321 8 C8 -2.4364 -0.0759 0.1234 C.2 1 <0> -0.0418 9 C9 -3.6630 -0.7889 0.1322 C.2 1 <0> 0.4018 10 O1 -4.7327 -0.2094 0.2318 O.2 1 <0> -0.4444 11 C10 -3.5955 -2.2546 0.0160 C.ar 1 <0> -0.2550 12 C11 -4.7571 -3.0374 0.0155 C.ar 1 <0> 0.2175 13 C12 -4.6540 -4.4112 -0.0958 C.ar 1 <0> -0.1930 14 C13 -3.4050 -5.0124 -0.2067 C.ar 1 <0> 0.1734 15 C14 -2.2481 -4.2445 -0.2071 C.ar 1 <0> 0.0448 16 C15 -2.3326 -2.8618 -0.0960 C.ar 1 <0> 0.1601 17 O2 -1.2183 -2.0991 -0.1002 O.3 1 <0> -0.1878 18 O3 -1.0313 -4.8460 -0.3159 O.3 1 <0> -0.4656 19 O4 -3.3159 -6.3637 -0.3151 O.3 1 <0> -0.4742 20 O5 -5.9768 -2.4503 0.1242 O.3 1 <0> -0.4702 21 O6 -2.4312 1.2810 0.2278 O.3 1 <0> -0.4472 22 O7 1.4657 2.9238 -1.6109 O.3 1 <0> -0.4824 23 O8 3.5534 2.1102 -0.0137 O.3 1 <0> -0.4856 24 H1 0.9644 -1.2837 1.4390 H 1 <0> 0.1388 25 H2 3.0710 -0.0182 1.4271 H 1 <0> 0.1425 26 H3 -0.6802 1.4409 -1.4407 H 1 <0> 0.1429 27 H4 -5.5463 -5.0197 -0.0964 H 1 <0> 0.1567 28 H5 -0.7251 -4.9521 -1.2269 H 1 <0> 0.3892 29 H6 -3.3356 -6.6874 -1.2261 H 1 <0> 0.4013 30 H7 -6.3757 -2.2121 -0.7239 H 1 <0> 0.4039 31 H8 -3.3119 1.6731 0.3036 H 1 <0> 0.4085 32 H9 1.8070 2.7299 -2.4946 H 1 <0> 0.3890 33 H10 4.1931 1.8002 -0.6692 H 1 <0> 0.3920 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 21 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 20 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 19 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 @MOLECULE ZINC03640977 33 35 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol @ATOM 1 C1 2.3415 2.6925 -3.3640 C.2 1 <0> -0.1921 2 C2 1.8255 2.4840 -2.1703 C.2 1 <0> -0.0063 3 C3 2.0379 1.2462 -1.3198 C.3 1 <0> 0.0760 4 H1 3.0997 1.0930 -1.1267 H 1 <0> 0.0882 5 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0950 6 H2 1.8669 1.2490 0.8660 H 1 <0> 0.1030 7 C5 1.1878 3.1088 -0.0810 C.3 1 <0> 0.3404 8 O1 1.0133 3.3446 -1.4955 O.3 1 <0> -0.2733 9 C6 -0.0213 3.6160 0.7075 C.3 1 <0> 0.0918 10 O2 -0.0858 5.0406 0.6165 O.3 1 <0> -0.5637 11 N1 2.4225 3.7329 0.4009 N.pl3 1 <0> -0.4739 12 C7 3.2484 4.5462 -0.3164 C.2 1 <0> 0.2837 13 N2 4.2505 4.9254 0.4223 N.2 1 <0> -0.4621 14 C8 4.1371 4.3730 1.6540 C.ar 1 <0> -0.0976 15 C9 2.9628 3.6012 1.6551 C.ar 1 <0> 0.2996 16 N3 2.6208 2.9472 2.7603 N.ar 1 <0> -0.5433 17 C10 3.3690 3.0189 3.8411 C.ar 1 <0> 0.3512 18 N4 4.4802 3.7307 3.8879 N.ar 1 <0> -0.5475 19 C11 4.9023 4.4182 2.8316 C.ar 1 <0> 0.4588 20 N5 6.0680 5.1616 2.8905 N.pl3 1 <0> -0.7502 21 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5299 22 O4 1.4746 0.0965 -1.9544 O.3 1 <0> -0.5382 23 H3 2.9769 1.9451 -3.8157 H 1 <0> 0.1306 24 H4 2.1293 3.6110 -3.8911 H 1 <0> 0.1222 25 H5 -0.9323 3.1839 0.2936 H 1 <0> 0.0898 26 H6 0.0776 3.3228 1.7527 H 1 <0> 0.0828 27 H7 -0.8299 5.4320 1.0942 H 1 <0> 0.3900 28 H8 3.0926 4.8356 -1.3452 H 1 <0> 0.2212 29 H9 3.0622 2.4755 4.7226 H 1 <0> 0.2109 30 H10 5.9844 5.8566 3.6046 H 1 <0> 0.3687 31 H11 6.3657 5.6592 2.1128 H 1 <0> 0.3839 32 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3999 33 H13 1.9073 -0.1461 -2.7845 H 1 <0> 0.3906 @BOND 1 1 2 2 2 1 23 1 3 1 24 1 4 2 8 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 22 1 9 5 6 1 10 5 7 1 11 5 21 1 12 7 8 1 13 7 9 1 14 7 11 1 15 9 10 1 16 9 25 1 17 9 26 1 18 10 27 1 19 11 15 1 20 11 12 1 21 12 13 2 22 12 28 1 23 13 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 16 17 ar 28 17 18 ar 29 17 29 1 30 18 19 ar 31 19 20 1 32 20 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC39119700 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3837 0.0096 C.ar 1 <0> -0.1420 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0968 3 C3 -1.1734 -0.7229 0.0089 C.ar 1 <0> -0.1290 4 C4 -2.3924 -0.0535 0.0242 C.ar 1 <0> 0.0953 5 N1 -3.7041 -0.4723 0.0336 N.pl3 1 <0> -0.5922 6 C5 -4.5386 0.6120 0.0473 C.2 1 <0> 0.0696 7 C6 -3.8178 1.7444 0.0473 C.2 1 <0> -0.2097 8 C7 -2.4061 1.3535 0.0323 C.ar 1 <0> -0.0974 9 C8 -1.2031 2.0617 0.0303 C.ar 1 <0> -0.0735 10 C9 -4.3583 3.1511 0.0598 C.3 1 <0> 0.1870 11 H1 -3.6975 3.7891 0.6466 H 1 <0> 0.1112 12 C10 -4.4370 3.6799 -1.3738 C.3 1 <0> 0.0503 13 O1 -4.8384 5.0513 -1.3543 O.3 1 <0> -0.5657 14 O2 -5.6637 3.1546 0.6411 O.3 1 <0> -0.5465 15 H2 0.9136 1.9321 0.0037 H 1 <0> 0.1246 16 H3 0.9476 -0.5258 -0.0098 H 1 <0> 0.1270 17 H4 -1.1483 -1.8026 0.0022 H 1 <0> 0.1213 18 H5 -5.6175 0.5639 0.0568 H 1 <0> 0.1712 19 H6 -3.9934 -1.3981 0.0305 H 1 <0> 0.4185 20 H7 -1.2101 3.1417 0.0361 H 1 <0> 0.1225 21 H8 -3.4587 3.5944 -1.8468 H 1 <0> 0.0564 22 H9 -5.1651 3.0962 -1.9369 H 1 <0> 0.0479 23 H10 -4.9093 5.4528 -2.2311 H 1 <0> 0.3802 24 H11 -6.3057 2.6064 0.1696 H 1 <0> 0.3699 @BOND 1 1 2 ar 2 1 15 1 3 1 9 ar 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 1 9 4 8 ar 10 5 19 1 11 5 6 1 12 6 7 2 13 6 18 1 14 7 8 1 15 7 10 1 16 8 9 ar 17 9 20 1 18 10 11 1 19 10 12 1 20 10 14 1 21 12 13 1 22 12 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE ZINC39119701 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3837 0.0096 C.ar 1 <0> -0.1420 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0969 3 C3 -1.1734 -0.7229 0.0089 C.ar 1 <0> -0.1290 4 C4 -2.3924 -0.0535 0.0242 C.ar 1 <0> 0.0953 5 N1 -3.7041 -0.4723 0.0336 N.pl3 1 <0> -0.5922 6 C5 -4.5386 0.6120 0.0473 C.2 1 <0> 0.0696 7 C6 -3.8178 1.7444 0.0473 C.2 1 <0> -0.2097 8 C7 -2.4061 1.3535 0.0323 C.ar 1 <0> -0.0974 9 C8 -1.2031 2.0617 0.0303 C.ar 1 <0> -0.0736 10 C9 -4.3583 3.1511 0.0598 C.3 1 <0> 0.1870 11 H1 -3.7082 3.7954 -0.5322 H 1 <0> 0.1112 12 C10 -4.4107 3.6646 1.5001 C.3 1 <0> 0.0503 13 O1 -4.8123 5.0360 1.5025 O.3 1 <0> -0.5657 14 O2 -5.6741 3.1607 -0.4976 O.3 1 <0> -0.5465 15 H2 0.9136 1.9321 0.0037 H 1 <0> 0.1246 16 H3 0.9476 -0.5258 -0.0098 H 1 <0> 0.1270 17 H4 -1.1483 -1.8026 0.0022 H 1 <0> 0.1213 18 H5 -5.6175 0.5639 0.0568 H 1 <0> 0.1712 19 H6 -3.9934 -1.3981 0.0305 H 1 <0> 0.4185 20 H7 -1.2101 3.1417 0.0361 H 1 <0> 0.1225 21 H8 -5.1286 3.0748 2.0701 H 1 <0> 0.0479 22 H9 -3.4240 3.5741 1.9542 H 1 <0> 0.0564 23 H10 -4.8672 5.4281 2.3847 H 1 <0> 0.3802 24 H11 -6.3074 2.6075 -0.0203 H 1 <0> 0.3699 @BOND 1 1 2 ar 2 1 15 1 3 1 9 ar 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 1 9 4 8 ar 10 5 19 1 11 5 6 1 12 6 7 2 13 6 18 1 14 7 8 1 15 7 10 1 16 8 9 ar 17 9 20 1 18 10 11 1 19 10 12 1 20 10 14 1 21 12 13 1 22 12 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE ZINC13542645 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4961 0.0103 C.2 1 <0> 0.1306 2 N1 1.2168 1.8596 0.0004 N.2 1 <0> -0.2239 3 N2 2.1017 0.7780 0.0762 N.pl3 1 <0> -0.3923 4 C2 1.4387 -0.3269 0.4205 C.2 1 <0> 0.4850 5 N3 1.5987 -1.4844 1.0034 N.2 1 <0> -0.5997 6 C3 0.5681 -2.1105 1.5618 C.2 1 <0> 0.4595 7 N4 -0.6732 -1.6831 1.5840 N.2 1 <0> -0.6359 8 C4 -1.0624 -0.5979 0.8863 C.2 1 <0> 0.5391 9 O1 -2.1830 -0.1351 0.9648 O.2 1 <0> -0.4385 10 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.2706 11 H1 -0.1501 -0.3449 -1.0221 H 1 <0> 0.1804 12 C6 3.5415 0.8487 -0.1847 C.3 1 <0> 0.3304 13 H2 3.9539 -0.1529 -0.3069 H 1 <0> 0.1349 14 C7 3.8189 1.7017 -1.4424 C.3 1 <0> 0.0813 15 H3 2.9994 2.3981 -1.6199 H 1 <0> 0.0988 16 C8 5.1156 2.4680 -1.0977 C.3 1 <0> 0.0490 17 H4 4.9371 3.5433 -1.1049 H 1 <0> 0.0894 18 C9 5.4681 1.9874 0.3274 C.3 1 <0> 0.0483 19 H5 6.1777 1.1611 0.2845 H 1 <0> 0.0997 20 O2 4.2137 1.5415 0.8896 O.3 1 <0> -0.3465 21 C10 6.0445 3.1407 1.1511 C.3 1 <0> 0.0820 22 O3 6.4710 2.6505 2.4238 O.3 1 <0> -0.5633 23 O4 6.1568 2.1285 -2.0156 O.3 1 <0> -0.5409 24 O5 4.0176 0.8631 -2.5823 O.3 1 <0> -0.5384 25 H6 -0.8873 2.1371 0.0260 H 1 <0> 0.2339 26 H7 0.7699 -3.0573 2.0407 H 1 <0> 0.2099 27 H8 6.8952 3.5735 0.6248 H 1 <0> 0.0663 28 H9 5.2790 3.9035 1.2936 H 1 <0> 0.0605 29 H10 6.8481 3.3290 3.0004 H 1 <0> 0.3865 30 H11 6.9941 2.5813 -1.8456 H 1 <0> 0.3888 31 H12 4.1957 1.3471 -3.4003 H 1 <0> 0.3958 @BOND 1 1 10 1 2 1 2 2 3 1 25 1 4 2 3 1 5 3 4 1 6 3 12 1 7 4 10 1 8 4 5 2 9 5 6 1 10 6 7 2 11 6 26 1 12 7 8 1 13 8 9 2 14 8 10 1 15 10 11 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 24 1 22 16 17 1 23 16 18 1 24 16 23 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 30 1 33 24 31 1 @MOLECULE ZINC00402859 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3930 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5201 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2540 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.0973 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5743 6 O1 1.2046 -1.8907 -0.0198 O.2 1 <0> -0.5051 7 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6438 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4285 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2406 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4488 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.3035 12 H1 3.2869 3.9490 -0.6052 H 1 <0> 0.1189 13 C7 4.0611 3.8835 1.4338 C.3 1 <0> -0.1969 14 C8 5.0756 5.0474 1.2659 C.3 1 <0> 0.0844 15 H2 4.5735 5.9539 0.9277 H 1 <0> 0.0875 16 C9 6.0211 4.5029 0.1736 C.3 1 <0> 0.0898 17 H3 6.9157 4.0840 0.6343 H 1 <0> 0.1107 18 O2 5.3152 3.4794 -0.5403 O.3 1 <0> -0.3529 19 C10 6.4102 5.6301 -0.7850 C.3 1 <0> 0.0700 20 O3 7.3747 5.1466 -1.7221 O.3 1 <0> -0.5631 21 O4 5.7831 5.2852 2.4844 O.3 1 <0> -0.5481 22 H4 -0.9686 1.8618 0.0259 H 1 <0> 0.2201 23 H5 5.4770 0.9040 -0.0465 H 1 <0> 0.2261 24 H6 3.0919 4.2525 1.7693 H 1 <0> 0.1053 25 H7 4.4458 3.1220 2.1122 H 1 <0> 0.1009 26 H8 5.5249 5.9742 -1.3197 H 1 <0> 0.0539 27 H9 6.8371 6.4577 -0.2185 H 1 <0> 0.0674 28 H10 7.6677 5.8095 -2.3623 H 1 <0> 0.3848 29 H11 5.2168 5.5458 3.2237 H 1 <0> 0.3915 30 H12 -0.8330 -0.4976 0.0074 H 1 <0> 0.4278 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 am 11 7 30 1 12 8 9 2 13 9 10 1 14 9 23 1 15 10 11 1 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 24 1 21 13 25 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 26 1 30 19 27 1 31 20 28 1 32 21 29 1 @MOLECULE ZINC04095842 58 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3119 1.5121 0.3506 C.3 1 <0> -0.1536 2 C2 1.3176 -0.0178 0.3345 C.3 1 <0> -0.1259 3 C3 1.7829 -0.5117 -1.0368 C.3 1 <0> -0.1207 4 C4 1.7887 -2.0416 -1.0528 C.3 1 <0> -0.1176 5 C5 2.2540 -2.5355 -2.4241 C.3 1 <0> -0.1449 6 C6 2.2598 -4.0654 -2.4402 C.3 1 <0> 0.1350 7 H1 1.2746 -4.4355 -2.1563 H 1 <0> 0.1090 8 C7 2.5991 -4.5520 -3.8255 C.2 1 <0> -0.1893 9 C8 3.6001 -5.3782 -4.0027 C.2 1 <0> -0.1374 10 C9 3.9394 -5.8648 -5.3880 C.3 1 <0> -0.0531 11 H2 3.2607 -5.4206 -6.1161 H 1 <0> 0.0922 12 C10 5.3979 -5.4999 -5.7338 C.3 1 <0> 0.1100 13 H3 5.7342 -4.6579 -5.1288 H 1 <0> 0.0623 14 C11 6.2023 -6.7759 -5.3819 C.3 1 <0> -0.1906 15 C12 5.2491 -7.9138 -5.8243 C.3 1 <0> 0.1092 16 H4 5.3194 -8.0737 -6.9002 H 1 <0> 0.0670 17 C13 3.8436 -7.3995 -5.4459 C.3 1 <0> -0.0663 18 H5 3.5516 -7.7923 -4.4720 H 1 <0> 0.0879 19 C14 2.8265 -7.8214 -6.5082 C.3 1 <0> -0.0907 20 C15 2.6519 -9.3178 -6.4702 C.2 1 <0> -0.1698 21 C16 1.4524 -9.8349 -6.3706 C.2 1 <0> -0.1425 22 C17 0.2387 -8.9466 -6.4644 C.3 1 <0> -0.1038 23 C18 -0.7051 -9.4847 -7.5417 C.3 1 <0> -0.0860 24 C19 -1.9374 -8.5828 -7.6369 C.3 1 <0> -0.1833 25 C20 -2.8670 -9.1128 -8.6980 C.2 1 <0> 0.4879 26 O1 -2.5714 -10.1186 -9.3204 O.co2 1 <0> -0.6994 27 O2 -3.9148 -8.5357 -8.9341 O.co2 1 <0> -0.7100 28 O3 5.5496 -9.1202 -5.1199 O.3 1 <0> -0.5593 29 O4 5.5210 -5.1955 -7.1246 O.3 1 <0> -0.5585 30 O5 3.2350 -4.5478 -1.5137 O.3 1 <0> -0.5568 31 H6 2.3184 1.8813 0.1537 H 1 <0> 0.0523 32 H7 0.6328 1.8809 -0.4181 H 1 <0> 0.0534 33 H8 0.9804 1.8639 1.3275 H 1 <0> 0.0525 34 H9 1.9968 -0.3867 1.1032 H 1 <0> 0.0602 35 H10 0.3112 -0.3871 0.5314 H 1 <0> 0.0612 36 H11 1.1038 -0.1429 -1.8055 H 1 <0> 0.0608 37 H12 2.7894 -0.1425 -1.2336 H 1 <0> 0.0590 38 H13 2.4678 -2.4105 -0.2842 H 1 <0> 0.0675 39 H14 0.7822 -2.4109 -0.8560 H 1 <0> 0.0624 40 H15 1.5749 -2.1667 -3.1928 H 1 <0> 0.0738 41 H16 3.2605 -2.1663 -2.6210 H 1 <0> 0.0646 42 H17 2.0170 -4.2195 -4.6723 H 1 <0> 0.1185 43 H18 4.1822 -5.7107 -3.1559 H 1 <0> 0.1187 44 H19 7.1348 -6.8122 -5.9452 H 1 <0> 0.0706 45 H20 6.3948 -6.8279 -4.3103 H 1 <0> 0.0844 46 H21 1.8700 -7.3388 -6.3074 H 1 <0> 0.0809 47 H22 3.1847 -7.5223 -7.4932 H 1 <0> 0.0692 48 H23 3.5156 -9.9638 -6.5250 H 1 <0> 0.1072 49 H24 1.3334 -10.8979 -6.2214 H 1 <0> 0.1052 50 H25 -0.2765 -8.9328 -5.5039 H 1 <0> 0.0621 51 H26 0.5484 -7.9346 -6.7252 H 1 <0> 0.0683 52 H27 -0.1899 -9.4985 -8.5022 H 1 <0> 0.0583 53 H28 -1.0148 -10.4967 -7.2809 H 1 <0> 0.0580 54 H29 -2.4526 -8.5690 -6.6764 H 1 <0> 0.0546 55 H30 -1.6277 -7.5708 -7.8977 H 1 <0> 0.0540 56 H31 6.4426 -9.4559 -5.2779 H 1 <0> 0.3732 57 H32 6.4180 -4.9590 -7.3976 H 1 <0> 0.3769 58 H33 4.1371 -4.2571 -1.7053 H 1 <0> 0.3714 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 28 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 57 29 57 1 58 30 58 1 @MOLECULE ZINC08215530 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3688 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4933 3 C2 -1.1344 -0.7148 0.0095 C.2 1 <0> 0.2509 4 C3 -2.3644 -0.0500 0.0253 C.2 1 <0> -0.1004 5 C4 -2.3649 1.3672 0.0329 C.2 1 <0> 0.5792 6 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6472 7 O1 -3.4110 1.9929 0.0466 O.2 1 <0> -0.5212 8 N3 -3.3327 -0.9954 0.0298 N.2 1 <0> -0.4353 9 C5 -2.7826 -2.1753 0.0180 C.2 1 <0> 0.2561 10 N4 -1.4254 -2.0514 0.0052 N.pl3 1 <0> -0.4371 11 C6 -0.4554 -3.1492 -0.0103 C.3 1 <0> 0.2978 12 H1 0.4114 -2.8802 -0.6140 H 1 <0> 0.1241 13 C7 -0.0196 -3.5022 1.4291 C.3 1 <0> 0.0386 14 H2 -0.7846 -3.2004 2.1446 H 1 <0> 0.0818 15 C8 0.1274 -5.0401 1.4103 C.3 1 <0> 0.0481 16 H3 -0.5648 -5.4986 2.1165 H 1 <0> 0.0940 17 C9 -0.2369 -5.4344 -0.0382 C.3 1 <0> 0.0855 18 H4 0.6636 -5.5177 -0.6467 H 1 <0> 0.1064 19 O2 -1.0679 -4.3542 -0.5190 O.3 1 <0> -0.3303 20 C10 -1.0119 -6.7535 -0.0523 C.3 1 <0> 0.1420 21 O3 -1.2374 -7.1591 -1.4038 O.3 1 <0> -0.7597 22 P1 -2.0259 -8.5072 -1.7948 P.3 1 <0> 2.2895 23 O4 -1.3580 -9.7145 -1.0997 O.2 1 <0> -1.1036 24 O5 -3.4963 -8.3960 -1.3336 O.3 1 <0> -1.1150 25 O6 -1.9783 -8.7131 -3.3909 O.3 1 <0> -1.0974 26 P2 -2.2840 -9.9557 -4.3679 P.3 1 <0> 2.3454 27 O7 -1.7373 -11.2549 -3.7352 O.2 1 <0> -1.1159 28 O8 -3.8096 -10.0856 -4.5740 O.3 1 <0> -1.1398 29 O9 -1.5694 -9.7091 -5.7894 O.3 1 <0> -1.1049 30 P3 -1.2277 -10.6531 -7.0481 P.3 1 <0> 2.2212 31 O10 -0.7417 -12.0515 -6.5354 O.2 1 <0> -1.1973 32 O11 -2.5115 -10.8366 -7.9271 O.3 1 <0> -1.2115 33 O12 -0.0974 -9.9900 -7.9066 O.3 1 <0> -1.2131 34 O13 1.4721 -5.4183 1.7120 O.3 1 <0> -0.5289 35 O14 1.2289 -2.8809 1.7409 O.3 1 <0> -0.5316 36 H5 0.9226 1.8343 0.0031 H 1 <0> 0.2140 37 H6 -1.1467 2.9758 0.0347 H 1 <0> 0.4200 38 H7 -3.3209 -3.1116 0.0180 H 1 <0> 0.2357 39 H8 -0.4347 -7.5196 0.4655 H 1 <0> 0.0785 40 H9 -1.9693 -6.6178 0.4509 H 1 <0> 0.0588 41 H10 1.7711 -5.1416 2.5890 H 1 <0> 0.3705 42 H11 1.5498 -3.0691 2.6335 H 1 <0> 0.3764 @BOND 1 1 2 2 2 1 36 1 3 1 6 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 37 1 12 8 9 2 13 9 38 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 35 1 22 15 16 1 23 15 17 1 24 15 34 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 39 1 30 20 40 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 29 30 1 40 30 31 2 41 30 32 1 42 30 33 1 43 34 41 1 44 35 42 1 @MOLECULE ZINC00895813 25 25 0 0 0 SMALL USER_CHARGES 2-[2-(4-hydroxyphenyl)acetyl]aminoacetic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0892 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1439 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.0960 4 C4 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1439 5 C5 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0892 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.0642 7 C7 1.2256 -2.1871 -0.0209 C.3 1 <0> -0.1042 8 C8 1.2176 -2.6822 -1.4442 C.2 1 <0> 0.5041 9 O1 1.1994 -1.8895 -2.3619 O.2 1 <0> -0.5486 10 N1 1.2306 -4.0059 -1.6973 N.am 1 <0> -0.7060 11 C9 1.2228 -4.4873 -3.0809 C.3 1 <0> 0.0762 12 C10 1.2403 -5.9942 -3.0887 C.2 1 <0> 0.4591 13 O2 1.2575 -6.6035 -2.0455 O.co2 1 <0> -0.6363 14 O3 1.1601 3.4449 0.0090 O.3 1 <0> -0.5005 15 H1 -0.9260 -0.5563 0.0083 H 1 <0> 0.1256 16 H2 -0.9589 1.9049 0.0169 H 1 <0> 0.1265 17 H3 3.3144 1.9547 -0.0183 H 1 <0> 0.1265 18 H4 3.3387 -0.5065 -0.0325 H 1 <0> 0.1256 19 H5 2.1247 -2.5426 0.4824 H 1 <0> 0.1026 20 H6 0.3449 -2.5634 0.4997 H 1 <0> 0.1026 21 H7 1.2451 -4.6399 -0.9633 H 1 <0> 0.4074 22 H8 0.3237 -4.1318 -3.5843 H 1 <0> 0.0725 23 H9 2.1034 -4.1110 -3.6015 H 1 <0> 0.0725 24 H10 1.1638 3.8337 0.8944 H 1 <0> 0.3858 25 O4 1.2368 -6.6594 -4.2545 O.co2 1 <0> -0.7570 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 21 1 20 11 12 1 21 11 22 1 22 11 23 1 23 12 13 2 24 12 25 1 25 14 24 1 @MOLECULE ZINC18279893 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0448 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0831 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1117 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0539 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1109 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0504 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1229 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0813 9 H4 -3.4617 -2.3156 0.4791 H 1 <0> 0.1125 10 C6 -2.7846 -4.1144 -0.4938 C.3 1 <0> 0.0472 11 O1 -4.1176 -4.6179 -0.6012 O.3 1 <0> -0.5661 12 O2 -3.3476 -2.0213 -1.5627 O.3 1 <0> -0.5282 13 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5450 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5288 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5426 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5657 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0638 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0481 19 H7 -2.2203 -4.3869 -1.3857 H 1 <0> 0.0549 20 H8 -2.3039 -4.5433 0.3854 H 1 <0> 0.0549 21 H9 -4.1690 -5.5796 -0.6886 H 1 <0> 0.3816 22 H10 -2.8293 -2.2255 -2.3531 H 1 <0> 0.3631 23 H11 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3681 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3690 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3729 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC59206243 37 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -2.0298 0.8303 0.6266 C.cat 1 <0> 0.5292 2 N1 -1.5461 -0.3510 0.4703 N.pl3 1 <0> -0.5391 3 C2 -0.3057 -0.2392 -0.3127 C.3 1 <0> 0.0827 4 C3 -0.1746 1.2490 -0.5749 C.cat 1 <0> 0.4362 5 N2 -1.2782 1.8059 0.0349 N.pl3 1 <0> -0.4674 6 C4 -1.5940 3.2363 0.0544 C.3 1 <0> 0.2743 7 H1 -1.2800 3.7061 -0.8777 H 1 <0> 0.1476 8 C5 -0.9109 3.9215 1.2587 C.3 1 <0> 0.0248 9 H2 0.0116 4.4112 0.9467 H 1 <0> 0.1041 10 C6 -1.9454 4.9669 1.7322 C.3 1 <0> 0.0479 11 H3 -1.5343 5.9734 1.6544 H 1 <0> 0.1050 12 C7 -3.1311 4.7897 0.7579 C.3 1 <0> 0.0870 13 H4 -3.0544 5.4990 -0.0661 H 1 <0> 0.1169 14 O1 -3.0085 3.4361 0.2666 O.3 1 <0> -0.3291 15 C8 -4.4588 4.9735 1.4958 C.3 1 <0> 0.1384 16 O2 -5.5359 4.9215 0.5582 O.3 1 <0> -0.7509 17 P1 -7.0798 5.0790 0.9868 P.3 1 <0> 2.1154 18 O3 -7.4254 4.0235 2.0918 O.2 1 <0> -1.1091 19 O4 -7.3213 6.5214 1.5486 O.3 1 <0> -1.1226 20 O5 -7.9952 4.8454 -0.2630 O.3 1 <0> -1.0892 21 O6 -2.3523 4.6961 3.0750 O.3 1 <0> -0.5165 22 O7 -0.6468 2.9706 2.2922 O.3 1 <0> -0.5546 23 N3 0.7598 1.8579 -1.2277 N.pl3 1 <0> -0.6301 24 C9 -0.4289 -0.9961 -1.6100 C.2 1 <0> 0.5098 25 O8 -1.5244 -1.2945 -2.0363 O.2 1 <0> -0.4631 26 N4 0.6783 -1.3414 -2.2965 N.am 1 <0> -0.8238 27 H5 -2.9424 1.0309 1.1682 H 1 <0> 0.2876 28 H6 -4.5787 4.1782 2.2315 H 1 <0> 0.0647 29 H7 -4.4630 5.9394 2.0009 H 1 <0> 0.0733 30 H8 -1.6326 4.7356 3.7196 H 1 <0> 0.3781 31 H9 -0.2182 3.3472 3.0729 H 1 <0> 0.4052 32 H10 1.5268 1.3612 -1.5532 H 1 <0> 0.4611 33 H11 0.5445 -0.6049 0.2632 H 1 <0> 0.2159 34 H12 1.5545 -1.1028 -1.9555 H 1 <0> 0.4100 35 H13 0.5990 -1.8286 -3.1315 H 1 <0> 0.4352 36 H14 0.6943 2.8116 -1.3922 H 1 <0> 0.4536 37 H15 -1.9322 -1.1735 0.8100 H 1 <0> 0.4912 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 21 30 1 32 22 31 1 33 23 32 1 34 23 36 1 35 24 25 2 36 24 26 am 37 26 34 1 38 26 35 1 @MOLECULE ZINC59206244 37 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.cat 1 <0> 0.4951 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5345 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.0819 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.4340 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.4798 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2780 7 H1 -2.6670 3.3884 -0.0426 H 1 <0> 0.1517 8 C5 -1.0566 3.8934 1.3406 C.3 1 <0> 0.0286 9 H2 -0.0968 3.4659 1.6306 H 1 <0> 0.1023 10 C6 -0.8965 5.3682 0.8809 C.3 1 <0> 0.0517 11 H3 -0.1139 5.8693 1.4507 H 1 <0> 0.1119 12 C7 -0.4825 5.2074 -0.5976 C.3 1 <0> 0.0835 13 H4 0.6002 5.2935 -0.6899 H 1 <0> 0.1293 14 O1 -0.9068 3.9073 -1.0280 O.3 1 <0> -0.3288 15 C8 -1.1627 6.2829 -1.4470 C.3 1 <0> 0.1241 16 O2 -0.6853 6.2007 -2.7914 O.3 1 <0> -0.7496 17 P1 -1.1886 7.1845 -3.9623 P.3 1 <0> 2.1162 18 O3 -2.7510 7.1231 -4.0604 O.2 1 <0> -1.1065 19 O4 -0.7429 8.6513 -3.6396 O.3 1 <0> -1.1193 20 O5 -0.5618 6.7363 -5.3263 O.3 1 <0> -1.0868 21 O6 -2.1346 6.0730 0.9928 O.3 1 <0> -0.5235 22 O7 -2.0072 3.7841 2.4019 O.3 1 <0> -0.5476 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.6130 24 C9 -1.6583 -1.2992 1.2500 C.2 1 <0> 0.5154 25 O8 -0.9212 -1.2084 2.2089 O.2 1 <0> -0.4752 26 N4 -2.7180 -2.1310 1.2909 N.am 1 <0> -0.8218 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2823 28 H6 -2.2415 6.1275 -1.4343 H 1 <0> 0.0592 29 H7 -0.9326 7.2673 -1.0393 H 1 <0> 0.0701 30 H8 -2.4782 6.1235 1.8953 H 1 <0> 0.3866 31 H9 -1.7153 4.1812 3.2339 H 1 <0> 0.4078 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4613 33 H11 -1.6002 -1.0656 -0.8834 H 1 <0> 0.2180 34 H12 -3.3074 -2.2036 0.5240 H 1 <0> 0.4129 35 H13 -2.8912 -2.6570 2.0873 H 1 <0> 0.4350 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4598 37 H15 0.7953 -0.5622 -0.0088 H 1 <0> 0.4897 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 21 30 1 32 22 31 1 33 23 32 1 34 23 36 1 35 24 25 2 36 24 26 am 37 26 34 1 38 26 35 1 @MOLECULE ZINC00895313 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0521 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0386 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1381 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.3165 5 O1 -1.8621 -1.2302 0.7573 O.2 1 <0> -0.4384 6 O2 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5373 7 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.5610 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0646 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0536 10 H4 -2.0111 -0.2675 -0.9689 H 1 <0> 0.1082 11 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3799 12 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3851 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 10 1 10 6 11 1 11 7 12 1 @MOLECULE ZINC59206246 37 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.6054 0.9244 1.0198 C.cat 1 <0> 0.4976 2 N1 -1.2229 -0.2795 0.7780 N.pl3 1 <0> -0.5311 3 C2 -0.5336 -0.2898 -0.5216 C.3 1 <0> 0.0811 4 C3 -0.5978 1.1553 -0.9783 C.cat 1 <0> 0.4369 5 N2 -1.2754 1.8065 0.0300 N.pl3 1 <0> -0.4760 6 C4 -1.5875 3.2378 0.0431 C.3 1 <0> 0.2749 7 H1 -1.2725 3.7067 -0.8891 H 1 <0> 0.1459 8 C5 -0.9176 3.9315 1.2565 C.3 1 <0> 0.0264 9 H2 -0.9354 3.2841 2.1333 H 1 <0> 0.1046 10 C6 -1.8249 5.1685 1.4646 C.3 1 <0> 0.0538 11 H3 -1.3850 6.0478 0.9941 H 1 <0> 0.1063 12 C7 -3.1465 4.7888 0.7689 C.3 1 <0> 0.0828 13 H4 -3.3397 5.4722 -0.0580 H 1 <0> 0.1177 14 O1 -2.9982 3.4485 0.2669 O.3 1 <0> -0.3279 15 C8 -4.2991 4.8489 1.7733 C.3 1 <0> 0.1358 16 O2 -5.5343 4.6097 1.0957 O.3 1 <0> -0.7504 17 P1 -6.9585 4.5990 1.8464 P.3 1 <0> 2.1163 18 O3 -6.9169 3.5744 3.0308 O.2 1 <0> -1.1054 19 O4 -7.2653 6.0303 2.4047 O.3 1 <0> -1.1163 20 O5 -8.0792 4.1820 0.8343 O.3 1 <0> -1.0841 21 O6 -2.0394 5.4027 2.8578 O.3 1 <0> -0.5246 22 O7 0.4199 4.3260 0.9440 O.3 1 <0> -0.5545 23 N3 -0.1268 1.6615 -2.0701 N.pl3 1 <0> -0.6203 24 C9 0.8984 -0.7295 -0.3574 C.2 1 <0> 0.5140 25 O8 1.4233 -0.6903 0.7352 O.2 1 <0> -0.4715 26 N4 1.5958 -1.1665 -1.4248 N.am 1 <0> -0.8229 27 H5 -2.1387 1.2090 1.9147 H 1 <0> 0.2861 28 H6 -4.1524 4.0887 2.5405 H 1 <0> 0.0566 29 H7 -4.3247 5.8343 2.2384 H 1 <0> 0.0784 30 H8 -1.2309 5.5897 3.3543 H 1 <0> 0.3854 31 H9 0.8809 4.7646 1.6721 H 1 <0> 0.4083 32 H10 0.3950 1.1107 -2.6744 H 1 <0> 0.4609 33 H11 -1.0539 -0.9393 -1.2256 H 1 <0> 0.2196 34 H12 1.1760 -1.1979 -2.2986 H 1 <0> 0.4122 35 H13 2.5175 -1.4495 -1.3191 H 1 <0> 0.4349 36 H14 -0.2952 2.5922 -2.2853 H 1 <0> 0.4566 37 H15 -1.3642 -1.0477 1.3531 H 1 <0> 0.4919 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 21 30 1 32 22 31 1 33 23 32 1 34 23 36 1 35 24 25 2 36 24 26 am 37 26 34 1 38 26 35 1 @MOLECULE ZINC59206248 37 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.cat 1 <0> 0.5200 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5350 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.0785 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.4522 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.4811 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2671 7 H1 -2.6680 3.3808 -0.0429 H 1 <0> 0.1654 8 C5 -1.0794 3.8741 1.3493 C.3 1 <0> 0.0337 9 H2 -1.8938 4.3722 1.8752 H 1 <0> 0.1211 10 C6 -0.0253 4.9067 0.8807 C.3 1 <0> 0.0485 11 H3 0.8456 4.8981 1.5361 H 1 <0> 0.1105 12 C7 0.3395 4.3806 -0.5308 C.3 1 <0> 0.0675 13 H4 1.0649 3.5699 -0.4627 H 1 <0> 0.0974 14 O1 -0.9221 3.8941 -1.0470 O.3 1 <0> -0.2940 15 C8 0.8808 5.5137 -1.4048 C.3 1 <0> 0.1331 16 O2 1.3171 4.9822 -2.6575 O.3 1 <0> -0.7534 17 P1 1.9459 5.8943 -3.8258 P.3 1 <0> 2.1117 18 O3 0.9504 7.0518 -4.1775 O.2 1 <0> -1.1231 19 O4 3.3043 6.5039 -3.3385 O.3 1 <0> -1.1306 20 O5 2.1947 5.0148 -5.0982 O.3 1 <0> -1.0934 21 O6 -0.5921 6.2163 0.8069 O.3 1 <0> -0.5217 22 O7 -0.4767 2.8846 2.1857 O.3 1 <0> -0.5723 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.6269 24 C9 -1.6819 -1.2859 -1.2279 C.2 1 <0> 0.5067 25 O8 -0.9633 -1.1848 -2.1996 O.2 1 <0> -0.4557 26 N4 -2.7423 -2.1173 -1.2575 N.am 1 <0> -0.8241 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2758 28 H6 0.0939 6.2482 -1.5761 H 1 <0> 0.0728 29 H7 1.7207 5.9919 -0.9007 H 1 <0> 0.0734 30 H8 -0.9180 6.5522 1.6531 H 1 <0> 0.3878 31 H9 -0.1370 3.2306 3.0223 H 1 <0> 0.4155 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4616 33 H11 -1.5831 -1.0752 0.9064 H 1 <0> 0.2193 34 H12 -3.3170 -2.1982 -0.4804 H 1 <0> 0.4094 35 H13 -2.9307 -2.6348 -2.0561 H 1 <0> 0.4363 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4553 37 H15 0.7953 -0.5622 -0.0088 H 1 <0> 0.4909 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 21 30 1 32 22 31 1 33 23 32 1 34 23 36 1 35 24 25 2 36 24 26 am 37 26 34 1 38 26 35 1 @MOLECULE ZINC04353142 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0869 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0932 3 H1 0.5944 -0.3764 -0.8338 H 1 <0> 0.1174 4 C3 -1.4413 -0.5738 -0.0492 C.3 1 <0> 0.0835 5 H2 -1.7803 -0.6949 -1.0780 H 1 <0> 0.1123 6 C4 -1.2333 -1.9481 0.6369 C.3 1 <0> 0.0160 7 H3 -2.0522 -2.1599 1.3244 H 1 <0> 0.1124 8 C5 0.0697 -1.7846 1.3960 C.2 1 <0> 0.4573 9 O1 0.6298 -2.6515 2.0243 O.2 1 <0> -0.4357 10 O2 0.5056 -0.5159 1.2541 O.3 1 <0> -0.3243 11 O3 -1.1206 -2.9843 -0.3406 O.3 1 <0> -0.5354 12 O4 -2.3457 0.2442 0.6957 O.3 1 <0> -0.5402 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5696 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0746 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0719 16 H6 -0.9891 -3.8660 0.0343 H 1 <0> 0.3985 17 H7 -3.2588 -0.0741 0.6911 H 1 <0> 0.3931 18 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3880 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 1 16 11 16 1 17 12 17 1 18 13 18 1 @MOLECULE ZINC01529536 49 48 0 0 0 SMALL USER_CHARGES (3-carboxy-2-octanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 -11.0525 -2.3188 5.2498 C.3 1 <0> -0.1540 2 C2 -9.9119 -1.3038 5.1503 C.3 1 <0> -0.1266 3 C3 -8.9258 -1.7492 4.0686 C.3 1 <0> -0.1205 4 C4 -7.7853 -0.7342 3.9691 C.3 1 <0> -0.1209 5 C5 -6.7992 -1.1795 2.8873 C.3 1 <0> -0.1191 6 C6 -5.6586 -0.1646 2.7878 C.3 1 <0> -0.1091 7 C7 -4.6725 -0.6099 1.7061 C.3 1 <0> -0.1107 8 C8 -3.5491 0.3898 1.6081 C.2 1 <0> 0.4682 9 O1 -3.5383 1.3590 2.3295 O.2 1 <0> -0.4717 10 O2 -2.5606 0.2035 0.7194 O.3 1 <0> -0.3597 11 C9 -1.4530 1.1416 0.7592 C.3 1 <0> 0.0764 12 H1 -1.7055 1.9743 1.4156 H 1 <0> 0.1158 13 C10 -0.2044 0.4343 1.2898 C.3 1 <0> -0.1720 14 C11 -0.4215 0.0442 2.7291 C.2 1 <0> 0.4571 15 O3 -1.4903 0.2462 3.2552 O.co2 1 <0> -0.6230 16 C12 -1.1801 1.6686 -0.6511 C.3 1 <0> -0.0117 17 N1 -2.3139 2.4906 -1.0946 N.4 1 <0> -0.2701 18 C13 -2.5728 3.5434 -0.1033 C.3 1 <0> -0.0613 19 C14 -1.9958 3.1054 -2.3902 C.3 1 <0> -0.0431 20 C15 -3.5070 1.6449 -1.2337 C.3 1 <0> -0.0483 21 H2 -11.5681 -2.3810 4.2915 H 1 <0> 0.0524 22 H3 -10.6469 -3.2969 5.5083 H 1 <0> 0.0539 23 H4 -11.7550 -2.0015 6.0205 H 1 <0> 0.0533 24 H5 -9.3963 -1.2417 6.1086 H 1 <0> 0.0617 25 H6 -10.3175 -0.3257 4.8918 H 1 <0> 0.0597 26 H7 -9.4415 -1.8113 3.1102 H 1 <0> 0.0597 27 H8 -8.5202 -2.7273 4.3271 H 1 <0> 0.0621 28 H9 -7.2696 -0.6720 4.9274 H 1 <0> 0.0649 29 H10 -8.1908 0.2439 3.7106 H 1 <0> 0.0608 30 H11 -7.3148 -1.2417 1.9290 H 1 <0> 0.0611 31 H12 -6.3936 -2.1577 3.1458 H 1 <0> 0.0660 32 H13 -5.1430 -0.1024 3.7461 H 1 <0> 0.0797 33 H14 -6.0642 0.8136 2.5293 H 1 <0> 0.0673 34 H15 -5.1882 -0.6721 0.7478 H 1 <0> 0.0954 35 H16 -4.2670 -1.5881 1.9646 H 1 <0> 0.1083 36 H17 -0.0131 -0.4595 0.6960 H 1 <0> 0.0855 37 H18 0.6510 1.1064 1.2206 H 1 <0> 0.0896 38 H19 -1.0510 0.8289 -1.3340 H 1 <0> 0.1377 39 H20 -0.2735 2.2737 -0.6437 H 1 <0> 0.1431 40 H21 -1.6875 4.1709 -0.0001 H 1 <0> 0.1232 41 H22 -3.4141 4.1533 -0.4324 H 1 <0> 0.1212 42 H23 -2.8088 3.0872 0.8580 H 1 <0> 0.1322 43 H24 -1.8037 2.3242 -3.1257 H 1 <0> 0.1201 44 H25 -2.8371 3.7154 -2.7193 H 1 <0> 0.1192 45 H26 -1.1105 3.7329 -2.2870 H 1 <0> 0.1200 46 H27 -3.8563 1.3441 -0.2459 H 1 <0> 0.1182 47 H28 -4.2921 2.2050 -1.7416 H 1 <0> 0.1160 48 H29 -3.2580 0.7583 -1.8166 H 1 <0> 0.1249 49 O4 0.5724 -0.5278 3.4268 O.co2 1 <0> -0.7529 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 2 24 8 10 1 25 10 11 1 26 11 12 1 27 11 13 1 28 11 16 1 29 13 14 1 30 13 36 1 31 13 37 1 32 14 15 2 33 14 49 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 18 1 38 17 19 1 39 17 20 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE ZINC00075126 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1124 2 C2 0.0021 -0.0041 0.0020 C.cat 1 <0> 0.2979 3 N1 0.0080 -0.7588 -1.0626 N.pl3 1 <0> -0.4737 4 C3 0.0275 -2.0475 -0.6911 C.2 1 <0> -0.0205 5 C4 0.0339 -2.0930 0.6548 C.2 1 <0> 0.0808 6 N2 0.0232 -0.7970 1.0950 N.pl3 1 <0> -0.4033 7 C5 0.0304 -0.3529 2.4910 C.3 1 <0> 0.1075 8 C6 -1.4059 -0.0982 2.9525 C.3 1 <0> -0.1549 9 H1 -1.8841 0.6077 2.2734 H 1 <0> 0.1159 10 C7 -1.3885 0.4885 4.3640 C.3 1 <0> -0.1033 11 C8 -2.8183 0.7509 4.8527 C.3 1 <0> -0.0678 12 C9 -3.5900 -0.5440 4.7622 C.2 1 <0> 0.1608 13 C10 -3.2525 -1.5391 3.8511 C.2 1 <0> -0.2929 14 C11 -4.1973 -2.6242 4.0575 C.ar 1 <0> -0.0457 15 C12 -4.3599 -3.8715 3.4560 C.ar 1 <0> -0.0764 16 C13 -5.3958 -4.6619 3.9235 C.ar 1 <0> -0.1247 17 C14 -6.2353 -4.2398 4.9399 C.ar 1 <0> -0.1031 18 C15 -6.0913 -3.0056 5.5500 C.ar 1 <0> -0.1109 19 C16 -5.0557 -2.1905 5.0985 C.ar 1 <0> 0.0674 20 N3 -4.6518 -0.9388 5.4840 N.pl3 1 <0> -0.4386 21 C17 -5.2885 -0.1432 6.5366 C.3 1 <0> 0.0582 22 C18 -2.1743 -1.4014 2.9445 C.2 1 <0> 0.4351 23 O1 -1.8781 -2.2996 2.1833 O.2 1 <0> -0.4834 24 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1202 25 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1154 26 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1111 27 H5 0.0365 -2.8993 -1.3550 H 1 <0> 0.2206 28 H6 0.0489 -2.9814 1.2688 H 1 <0> 0.2208 29 H7 0.4812 -1.1244 3.1154 H 1 <0> 0.1274 30 H8 0.6082 0.5674 2.5767 H 1 <0> 0.1264 31 H9 -0.8997 -0.2132 5.0399 H 1 <0> 0.0860 32 H10 -0.8320 1.4257 4.3579 H 1 <0> 0.0979 33 H11 -2.7965 1.0950 5.8867 H 1 <0> 0.1003 34 H12 -3.2899 1.5053 4.2230 H 1 <0> 0.1037 35 H13 -3.7083 -4.2053 2.6621 H 1 <0> 0.1362 36 H14 -5.5535 -5.6351 3.4825 H 1 <0> 0.1266 37 H15 -7.0290 -4.8948 5.2675 H 1 <0> 0.1297 38 H16 -6.7537 -2.6880 6.3417 H 1 <0> 0.1330 39 H17 -6.0755 0.4723 6.1009 H 1 <0> 0.0853 40 H18 -5.7197 -0.8087 7.2844 H 1 <0> 0.0946 41 H19 -4.5439 0.4986 7.0075 H 1 <0> 0.0930 42 H20 -0.0004 -0.4384 -1.9781 H 1 <0> 0.4599 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 42 1 9 4 5 2 10 4 27 1 11 5 6 1 12 5 28 1 13 6 7 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 22 1 19 8 10 1 20 10 11 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 20 1 27 12 13 2 28 13 14 1 29 13 22 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 35 1 34 16 17 ar 35 16 36 1 36 17 18 ar 37 17 37 1 38 18 19 ar 39 18 38 1 40 19 20 1 41 20 21 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 23 2 @MOLECULE ZINC00403004 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0764 1.2466 0.0306 C.ar 1 <0> -0.1909 2 C2 1.0321 2.0801 0.0132 C.ar 1 <0> -0.0211 3 C3 2.3054 1.5508 -0.0228 C.ar 1 <0> -0.2126 4 C4 2.4868 0.1732 -0.0420 C.ar 1 <0> 0.2906 5 C5 1.3655 -0.6757 -0.0245 C.ar 1 <0> -0.2816 6 C6 0.0801 -0.1206 0.0121 C.ar 1 <0> -0.0273 7 C7 1.5409 -2.1316 -0.0448 C.2 1 <0> 0.4189 8 O1 2.6535 -2.6096 0.0290 O.2 1 <0> -0.4735 9 C8 0.3391 -3.0339 -0.1575 C.3 1 <0> -0.1981 10 C9 0.7958 -4.4941 -0.1565 C.3 1 <0> -0.0001 11 N1 -0.3757 -5.3736 -0.2664 N.4 1 <0> -0.6366 12 N2 3.7661 -0.3614 -0.0786 N.pl3 1 <0> -0.8493 13 H1 -1.0681 1.6730 0.0633 H 1 <0> 0.1302 14 H2 0.8973 3.1516 0.0276 H 1 <0> 0.1334 15 H3 3.1624 2.2079 -0.0364 H 1 <0> 0.1331 16 H4 -0.7869 -0.7644 0.0257 H 1 <0> 0.1260 17 H5 -0.3259 -2.8606 0.6885 H 1 <0> 0.1235 18 H6 -0.1904 -2.8194 -1.0858 H 1 <0> 0.1239 19 H7 1.4608 -4.6674 -1.0026 H 1 <0> 0.1408 20 H8 1.3253 -4.7085 0.7717 H 1 <0> 0.1410 21 H9 -0.9913 -5.2132 0.5168 H 1 <0> 0.4358 22 H10 -0.8659 -5.1751 -1.1257 H 1 <0> 0.4359 23 H11 4.5340 0.2240 -0.1710 H 1 <0> 0.4021 24 H12 3.8929 -1.3208 -0.0120 H 1 <0> 0.4140 25 H13 -0.0745 -6.3366 -0.2657 H 1 <0> 0.4420 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 11 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 11 25 1 24 12 23 1 25 12 24 1 @MOLECULE ZINC12362065 32 31 0 0 0 SMALL USER_CHARGES (2R)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxo-butyl]disulfanyl-butanoic acid @ATOM 1 C1 -0.7387 2.3032 1.2708 C.3 1 <0> -0.1248 2 C2 -0.0225 1.8097 0.0120 C.3 1 <0> -0.1294 3 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.0863 4 S2 -1.9531 -0.5248 -0.3275 S.3 1 <0> -0.1220 5 C3 -2.1223 -0.4744 -2.1329 C.3 1 <0> -0.1309 6 C4 -1.3371 -1.6329 -2.7513 C.3 1 <0> -0.1302 7 C5 -1.4798 -1.5904 -4.2740 C.3 1 <0> -0.0131 8 H1 -1.1712 -0.6114 -4.6407 H 1 <0> 0.1382 9 C6 -0.6090 -2.6550 -4.8900 C.2 1 <0> 0.4557 10 O1 -1.0958 -3.7012 -5.2480 O.co2 1 <0> -0.6113 11 C7 -0.7594 3.8330 1.2792 C.3 1 <0> -0.0150 12 H2 0.2584 4.2107 1.1819 H 1 <0> 0.1427 13 C8 -1.3543 4.3202 2.5753 C.2 1 <0> 0.4541 14 O2 -2.5080 4.6771 2.6140 O.co2 1 <0> -0.6150 15 H3 -1.7613 1.9259 1.2785 H 1 <0> 0.0916 16 H4 -0.2115 1.9421 2.1539 H 1 <0> 0.1264 17 H5 1.0001 2.1870 0.0043 H 1 <0> 0.1324 18 H6 -0.5497 2.1708 -0.8711 H 1 <0> 0.0806 19 H7 -3.1748 -0.5645 -2.4018 H 1 <0> 0.1071 20 H8 -1.7310 0.4711 -2.5083 H 1 <0> 0.0981 21 H9 -0.2846 -1.5428 -2.4823 H 1 <0> 0.1208 22 H10 -1.7284 -2.5784 -2.3759 H 1 <0> 0.0991 23 H11 -3.0143 -1.7447 -5.6378 H 1 <0> 0.4360 24 H12 -3.1917 -2.7334 -4.3123 H 1 <0> 0.4375 25 H13 -1.1573 4.0589 -0.7280 H 1 <0> 0.4153 26 H14 -2.5199 3.9811 0.2223 H 1 <0> 0.4341 27 O3 0.7075 -2.4408 -5.0410 O.co2 1 <0> -0.6975 28 N1 -2.8927 -1.8124 -4.6287 N.4 1 <0> -0.6275 29 H15 -3.4715 -1.0973 -4.1728 H 1 <0> 0.4168 30 O4 -0.6025 4.3577 3.6866 O.co2 1 <0> -0.6958 31 N2 -1.5698 4.3428 0.1591 N.4 1 <0> -0.6272 32 H16 -1.5981 5.3683 0.2023 H 1 <0> 0.4396 @BOND 1 1 2 1 2 1 11 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 1 17 7 9 1 18 7 28 1 19 9 10 2 20 9 27 1 21 11 12 1 22 11 13 1 23 11 31 1 24 13 14 2 25 13 30 1 26 23 28 1 27 24 28 1 28 25 31 1 29 26 31 1 30 28 29 1 31 31 32 1 @MOLECULE ZINC06004762 23 23 0 0 0 SMALL USER_CHARGES (Z)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid @ATOM 1 C1 -1.1811 2.9567 -0.8060 C.3 1 <0> 0.0287 2 O1 -1.1562 1.6151 -0.3145 O.3 1 <0> -0.3161 3 C2 0.0593 1.0991 0.0104 C.ar 1 <0> 0.0785 4 C3 1.1981 1.8641 -0.1462 C.ar 1 <0> -0.1888 5 C4 2.4482 1.3277 0.1843 C.ar 1 <0> 0.0036 6 C5 2.5367 0.0182 0.6709 C.ar 1 <0> -0.0328 7 C6 1.3956 -0.7379 0.8235 C.ar 1 <0> -0.1273 8 C7 0.1559 -0.2045 0.4962 C.ar 1 <0> 0.0646 9 O2 -0.9658 -0.9548 0.6493 O.3 1 <0> -0.4929 10 C8 3.6639 2.1369 0.0209 C.2 1 <0> -0.1165 11 C9 4.7708 1.5899 -0.5275 C.2 1 <0> -0.1535 12 C10 4.6994 0.3176 -1.1490 C.2 1 <0> 0.4631 13 O3 3.6209 -0.2226 -1.3067 O.co2 1 <0> -0.6161 14 H1 -2.2092 3.2439 -1.0265 H 1 <0> 0.0927 15 H2 -0.7702 3.6277 -0.0517 H 1 <0> 0.0504 16 H3 -0.5829 3.0218 -1.7149 H 1 <0> 0.0518 17 H4 1.1246 2.8737 -0.5227 H 1 <0> 0.1231 18 H5 3.4995 -0.3993 0.9263 H 1 <0> 0.1203 19 H6 1.4651 -1.7481 1.1990 H 1 <0> 0.1264 20 H7 -1.2019 -1.4732 -0.1321 H 1 <0> 0.3779 21 H8 3.6725 3.1689 0.3392 H 1 <0> 0.1162 22 H9 5.7101 2.1218 -0.4924 H 1 <0> 0.1106 23 O4 5.8276 -0.2940 -1.5657 O.co2 1 <0> -0.7640 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 2 19 10 21 1 20 11 12 1 21 11 22 1 22 12 13 2 23 12 23 1 @MOLECULE ZINC19796006 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1464 2 C2 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.2737 3 O1 -0.8846 2.9082 -1.4175 O.3 1 <0> -0.6731 4 C3 -1.2512 0.7055 -2.1016 C.2 1 <0> -0.5357 5 C4 -1.9313 1.1713 -3.2407 C.2 1 <0> 0.3757 6 O2 -2.0603 2.3650 -3.4253 O.2 1 <0> -0.5211 7 C5 -2.5001 0.1896 -4.2326 C.3 1 <0> -0.1322 8 C6 -3.1839 0.9517 -5.3695 C.3 1 <0> -0.1637 9 C7 -3.7527 -0.0300 -6.3614 C.2 1 <0> 0.4899 10 O3 -3.6232 -1.2281 -6.1761 O.co2 1 <0> -0.7070 11 O4 -4.3424 0.3739 -7.3492 O.co2 1 <0> -0.7215 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0486 13 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0510 14 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0509 15 H4 -1.1366 -0.3558 -1.9375 H 1 <0> 0.0729 16 H5 -1.6959 -0.4240 -4.6386 H 1 <0> 0.0652 17 H6 -3.2287 -0.4497 -3.7341 H 1 <0> 0.0652 18 H7 -3.9881 1.5652 -4.9636 H 1 <0> 0.0539 19 H8 -2.4553 1.5910 -5.8681 H 1 <0> 0.0538 @BOND 1 1 12 1 2 1 13 1 3 1 14 1 4 1 2 1 5 2 4 2 6 2 3 1 7 4 15 1 8 4 5 1 9 5 7 1 10 5 6 2 11 7 8 1 12 7 16 1 13 7 17 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC00403038 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0281 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3189 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1015 4 C3 -2.3775 0.1074 0.0195 C.ar 1 <0> -0.1775 5 C4 -3.6039 -0.5182 0.0273 C.ar 1 <0> -0.0895 6 C5 -3.6760 -1.9073 0.0258 C.ar 1 <0> 0.0641 7 C6 -2.4900 -2.6627 0.0163 C.ar 1 <0> -0.0619 8 C7 -1.2514 -2.0173 0.0032 C.ar 1 <0> -0.1120 9 C8 -2.9042 -4.0678 0.0173 C.2 1 <0> -0.1787 10 C9 -4.2466 -4.0819 0.0268 C.2 1 <0> 0.0697 11 N1 -4.7264 -2.8008 0.0320 N.pl3 1 <0> -0.5948 12 H1 -5.6653 -2.5573 0.0395 H 1 <0> 0.4172 13 C10 -1.9955 -5.2700 0.0084 C.3 1 <0> -0.0424 14 C11 -1.5766 -5.6033 1.4417 C.3 1 <0> 0.0799 15 O2 -0.7149 -6.7432 1.4332 O.3 1 <0> -0.5772 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0995 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0541 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0540 19 H5 -2.3273 1.1863 0.0211 H 1 <0> 0.1322 20 H6 -4.5100 0.0696 0.0350 H 1 <0> 0.1243 21 H7 -0.3384 -2.5942 -0.0083 H 1 <0> 0.1305 22 H8 -4.8572 -4.9726 0.0298 H 1 <0> 0.1724 23 H9 -2.5227 -6.1208 -0.4233 H 1 <0> 0.0766 24 H10 -1.1094 -5.0512 -0.5876 H 1 <0> 0.0776 25 H11 -1.0494 -4.7525 1.8733 H 1 <0> 0.0464 26 H12 -2.4627 -5.8220 2.0376 H 1 <0> 0.0442 27 H13 -0.4095 -7.0119 2.3105 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 11 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 21 1 17 9 10 2 18 9 13 1 19 10 11 1 20 10 22 1 21 11 12 1 22 13 14 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 14 26 1 28 15 27 1 @MOLECULE ZINC05842977 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4588 0.0101 C.2 1 <0> 0.0120 2 C2 1.1711 2.1177 0.0023 C.2 1 <0> -0.2486 3 C3 2.3766 1.3886 -0.0131 C.2 1 <0> 0.5113 4 O1 3.4343 1.9925 -0.0201 O.2 1 <0> -0.4551 5 O2 2.3908 0.0467 -0.0199 O.3 1 <0> -0.2674 6 C4 1.2451 -0.6723 -0.0129 C.ar 1 <0> 0.1864 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2008 8 C6 -1.1908 -0.7380 0.0089 C.ar 1 <0> 0.2298 9 C7 -1.1318 -2.1311 0.0004 C.ar 1 <0> -0.1808 10 C8 -2.1435 -3.1965 0.0037 C.2 1 <0> -0.1906 11 C9 -1.4678 -4.3521 -0.0092 C.2 1 <0> 0.0130 12 O3 -0.1434 -4.1161 -0.0201 O.3 1 <0> -0.1854 13 C10 0.1104 -2.7915 -0.0149 C.ar 1 <0> 0.1244 14 C11 1.2882 -2.0539 -0.0207 C.ar 1 <0> -0.1378 15 O4 -2.3885 -0.1016 0.0241 O.3 1 <0> -0.4808 16 H1 -0.9519 2.0006 0.0263 H 1 <0> 0.1582 17 H2 1.1915 3.1975 0.0075 H 1 <0> 0.1680 18 H3 -3.2163 -3.0724 0.0146 H 1 <0> 0.1662 19 H4 -1.9206 -5.3326 -0.0100 H 1 <0> 0.2167 20 H5 2.2410 -2.5622 -0.0321 H 1 <0> 0.1575 21 H6 -2.7442 0.0883 -0.8548 H 1 <0> 0.4039 @BOND 1 1 7 1 2 1 2 2 3 1 16 1 4 2 3 1 5 2 17 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 15 1 14 9 13 ar 15 9 10 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 19 1 20 12 13 1 21 13 14 ar 22 14 20 1 23 15 21 1 @MOLECULE ZINC00403051 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0644 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4555 3 C2 0.0081 -0.8102 -1.1042 C.2 1 <0> -0.0303 4 C3 0.0282 -2.0813 -0.6599 C.2 1 <0> -0.0308 5 N2 0.0342 -2.0521 0.6810 N.2 1 <0> -0.4936 6 C4 0.0238 -0.8111 1.0845 C.2 1 <0> 0.2006 7 C5 0.0415 -3.3196 -1.5188 C.3 1 <0> -0.0505 8 C6 1.2374 -4.1934 -1.1353 C.3 1 <0> -0.0026 9 N3 1.2504 -5.4004 -1.9726 N.4 1 <0> -0.6379 10 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0857 11 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0921 12 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0963 13 H4 -0.0017 -0.4887 -2.1352 H 1 <0> 0.1779 14 H5 0.0290 -0.4838 2.1137 H 1 <0> 0.2123 15 H6 -0.8814 -3.8787 -1.3645 H 1 <0> 0.0959 16 H7 0.1220 -3.0335 -2.5675 H 1 <0> 0.0960 17 H8 2.1603 -3.6343 -1.2896 H 1 <0> 0.1317 18 H9 1.1569 -4.4795 -0.0866 H 1 <0> 0.1401 19 H10 1.3249 -5.1356 -2.9433 H 1 <0> 0.4337 20 H11 2.0391 -5.9767 -1.7197 H 1 <0> 0.4388 21 H12 0.3961 -5.9180 -1.8298 H 1 <0> 0.4356 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 13 1 9 4 5 1 10 4 7 1 11 5 6 2 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE ZINC00525876 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3936 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6438 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4279 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5746 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5053 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.0976 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2558 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5195 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4467 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2396 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4283 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.3037 13 H2 -0.3425 -2.8941 -0.6052 H 1 <0> 0.1185 14 C7 0.1540 -3.5160 1.4312 C.3 1 <0> -0.1930 15 C8 -0.2607 -4.9996 1.2770 C.3 1 <0> 0.0817 16 H3 0.1056 -5.5876 2.1185 H 1 <0> 0.0876 17 C9 0.4195 -5.4478 -0.0311 C.3 1 <0> 0.0892 18 H4 -0.3362 -5.7324 -0.7632 H 1 <0> 0.1014 19 O2 1.1784 -4.3300 -0.5258 O.3 1 <0> -0.3549 20 C10 1.3481 -6.6321 0.2448 C.3 1 <0> 0.0806 21 O3 1.8841 -7.1146 -0.9889 O.3 1 <0> -0.5634 22 O4 -1.6812 -5.1132 1.1696 O.3 1 <0> -0.5536 23 H5 -0.9679 1.8086 0.0256 H 1 <0> 0.2205 24 H6 3.4080 -3.0200 -0.0463 H 1 <0> 0.2260 25 H7 1.0075 -3.4185 2.1021 H 1 <0> 0.0968 26 H8 -0.6838 -2.9121 1.7796 H 1 <0> 0.1049 27 H9 2.1628 -6.3114 0.8942 H 1 <0> 0.0582 28 H10 0.7863 -7.4284 0.7330 H 1 <0> 0.0689 29 H11 2.4832 -7.8672 -0.8898 H 1 <0> 0.3863 30 H12 -2.1613 -4.7906 1.9445 H 1 <0> 0.3903 @BOND 1 1 8 2 2 1 2 1 3 1 23 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 24 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 @MOLECULE ZINC12495446 26 26 0 0 0 SMALL USER_CHARGES (2S,3S,4R,5R)-2-(aminomethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 2.1506 1.4824 -1.2231 C.3 1 <0> 0.0395 2 C2 1.4223 2.0468 -0.0005 C.3 1 <0> 0.0412 3 H1 1.9322 1.7255 0.9077 H 1 <0> 0.0811 4 C3 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0832 5 H2 -0.5266 1.8804 0.9080 H 1 <0> 0.0786 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1082 7 H3 -1.0192 -0.3819 -0.0461 H 1 <0> 0.0992 8 C5 0.7852 -0.4893 -1.2207 C.3 1 <0> 0.2725 9 O1 2.1062 0.0545 -1.1851 O.3 1 <0> -0.3911 10 C6 0.8616 -2.0173 -1.2042 C.3 1 <0> -0.0102 11 O2 0.1242 -0.0580 -2.4119 O.3 1 <0> -0.5203 12 O3 0.6316 -0.4797 1.1934 O.3 1 <0> -0.5483 13 O4 -0.7069 2.0027 -1.1483 O.3 1 <0> -0.5393 14 O5 1.4151 3.4743 -0.0660 O.3 1 <0> -0.5559 15 H4 3.1888 1.8142 -1.2130 H 1 <0> 0.1101 16 H5 1.6643 1.8371 -2.1318 H 1 <0> 0.0831 17 H6 1.3662 -2.3461 -0.2957 H 1 <0> 0.1619 18 H7 -0.1462 -2.4318 -1.2304 H 1 <0> 0.1552 19 H8 2.5293 -2.0613 -2.4106 H 1 <0> 0.4451 20 H9 1.6776 -3.4896 -2.3895 H 1 <0> 0.4471 21 H10 0.5661 -0.3307 -3.2277 H 1 <0> 0.3754 22 H11 0.1894 -0.2053 2.0084 H 1 <0> 0.4062 23 H12 -0.7580 2.9665 -1.2078 H 1 <0> 0.3946 24 H13 2.2964 3.8721 -0.0763 H 1 <0> 0.3933 25 N1 1.5981 -2.4741 -2.3960 N.4 1 <0> -0.6454 26 H14 1.0895 -2.1832 -3.2391 H 1 <0> 0.4349 @BOND 1 1 9 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 10 17 1 18 10 18 1 19 10 25 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 19 25 1 25 20 25 1 26 25 26 1 @MOLECULE ZINC00388064 18 18 0 0 0 SMALL USER_CHARGES phenyl acetate @ATOM 1 C1 -0.7290 7.2969 1.1554 C.3 1 <0> -0.1444 2 C2 -0.5716 5.7985 1.1214 C.2 1 <0> 0.4555 3 O1 -0.8980 5.1349 2.0769 O.2 1 <0> -0.4944 4 O2 -0.0685 5.2010 0.0293 O.3 1 <0> -0.2950 5 C3 -0.0649 3.8419 0.0159 C.ar 1 <0> 0.0806 6 C4 1.1351 3.1495 0.0882 C.ar 1 <0> -0.1185 7 C5 1.1361 1.7681 0.0739 C.ar 1 <0> -0.1046 8 C6 -0.0575 1.0756 -0.0127 C.ar 1 <0> -0.1173 9 C7 -1.2545 1.7634 -0.0905 C.ar 1 <0> -0.1034 10 C8 -1.2612 3.1447 -0.0705 C.ar 1 <0> -0.1250 11 H1 -0.3844 7.7200 0.2119 H 1 <0> 0.0944 12 H2 -1.7790 7.5486 1.3045 H 1 <0> 0.1095 13 H3 -0.1375 7.7059 1.9746 H 1 <0> 0.1090 14 H4 2.0677 3.6900 0.1551 H 1 <0> 0.1322 15 H5 2.0700 1.2286 0.1302 H 1 <0> 0.1333 16 H6 -0.0546 -0.0043 -0.0240 H 1 <0> 0.1301 17 H7 -2.1851 1.2203 -0.1630 H 1 <0> 0.1315 18 H8 -2.1967 3.6815 -0.1272 H 1 <0> 0.1264 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 14 1 12 7 8 ar 13 7 15 1 14 8 9 ar 15 8 16 1 16 9 10 ar 17 9 17 1 18 10 18 1 @MOLECULE ZINC12496501 65 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0771 1.5574 -2.2962 C.3 1 <0> -0.1534 2 C2 0.1140 0.0591 -1.9885 C.3 1 <0> -0.1117 3 C3 -1.2960 -0.4259 -1.6455 C.3 1 <0> -0.0826 4 H1 -1.9770 -0.1653 -2.4557 H 1 <0> 0.1079 5 C4 -1.7642 0.2417 -0.3510 C.3 1 <0> -0.1474 6 C5 -1.2820 -1.9217 -1.4627 C.2 1 <0> 0.4615 7 O1 -0.2502 -2.5367 -1.5933 O.2 1 <0> -0.5012 8 O2 -2.4159 -2.5709 -1.1548 O.3 1 <0> -0.3464 9 C6 -2.3293 -3.9884 -0.9962 C.3 1 <0> 0.1044 10 H2 -1.5345 -4.3685 -1.6381 H 1 <0> 0.0941 11 C7 -1.9873 -4.3053 0.4581 C.3 1 <0> -0.1307 12 C8 -3.1293 -3.7915 1.3463 C.3 1 <0> 0.1447 13 H3 -3.2694 -2.7224 1.1869 H 1 <0> 0.0679 14 C9 -4.3810 -4.5349 0.9558 C.2 1 <0> -0.2043 15 C10 -4.5802 -4.9169 -0.2919 C.2 1 <0> -0.0424 16 C11 -3.6389 -4.6100 -1.4166 C.3 1 <0> -0.0493 17 H4 -4.1411 -3.8984 -2.0719 H 1 <0> 0.0912 18 C12 -3.4370 -5.8905 -2.2291 C.3 1 <0> -0.0730 19 H5 -2.7272 -5.7041 -3.0351 H 1 <0> 0.0779 20 C13 -4.7836 -6.3137 -2.8187 C.3 1 <0> -0.0558 21 H6 -5.0619 -5.6142 -3.6070 H 1 <0> 0.0800 22 C14 -5.8629 -6.3334 -1.7798 C.2 1 <0> -0.1281 23 C15 -5.7931 -5.6974 -0.6284 C.2 1 <0> -0.1317 24 C16 -4.6468 -7.7138 -3.4203 C.3 1 <0> -0.1509 25 C17 -2.9008 -6.9971 -1.3187 C.3 1 <0> -0.1122 26 C18 -3.9914 -7.4188 -0.3319 C.3 1 <0> -0.1902 27 C19 -3.5066 -8.6209 0.4810 C.3 1 <0> 0.1109 28 H7 -3.2014 -9.4184 -0.1965 H 1 <0> 0.0871 29 C20 -4.6404 -9.1202 1.3787 C.3 1 <0> -0.1826 30 C21 -4.1972 -10.3957 2.0982 C.3 1 <0> 0.1377 31 H8 -3.8679 -11.1312 1.3642 H 1 <0> 0.0900 32 C22 -5.3710 -10.9639 2.8984 C.3 1 <0> -0.2185 33 C23 -4.9719 -12.2834 3.5073 C.2 1 <0> 0.4904 34 O3 -3.8524 -12.7281 3.3187 O.co2 1 <0> -0.6809 35 O4 -5.7685 -12.9062 4.1885 O.co2 1 <0> -0.7145 36 O5 -3.1187 -10.0920 2.9851 O.3 1 <0> -0.5275 37 O6 -2.3948 -8.2316 1.2900 O.3 1 <0> -0.5434 38 O7 -2.8247 -4.0408 2.7200 O.3 1 <0> -0.5583 39 H9 1.0816 1.9030 -2.5405 H 1 <0> 0.0601 40 H10 -0.5853 1.7383 -3.1427 H 1 <0> 0.0560 41 H11 -0.2913 2.0984 -1.4246 H 1 <0> 0.0594 42 H12 0.4823 -0.4818 -2.8602 H 1 <0> 0.0725 43 H13 0.7764 -0.1217 -1.1420 H 1 <0> 0.0720 44 H14 -2.7687 -0.1038 -0.1066 H 1 <0> 0.0690 45 H15 -1.0832 -0.0189 0.4592 H 1 <0> 0.0618 46 H16 -1.7743 1.3236 -0.4832 H 1 <0> 0.0743 47 H17 -1.8806 -5.3828 0.5838 H 1 <0> 0.1008 48 H18 -1.0566 -3.8091 0.7330 H 1 <0> 0.0775 49 H19 -5.1245 -4.7582 1.7067 H 1 <0> 0.1193 50 H20 -6.7554 -6.9044 -1.9892 H 1 <0> 0.1114 51 H21 -6.6173 -5.7466 0.0678 H 1 <0> 0.1215 52 H22 -4.4550 -8.4339 -2.6248 H 1 <0> 0.0675 53 H23 -5.5696 -7.9794 -3.9361 H 1 <0> 0.0558 54 H24 -3.8184 -7.7256 -4.1286 H 1 <0> 0.0580 55 H25 -2.6068 -7.8548 -1.9237 H 1 <0> 0.0654 56 H26 -2.0358 -6.6273 -0.7680 H 1 <0> 0.0693 57 H27 -4.2125 -6.5904 0.3411 H 1 <0> 0.0984 58 H28 -4.8927 -7.6912 -0.8811 H 1 <0> 0.0871 59 H29 -4.8854 -8.3544 2.1146 H 1 <0> 0.0592 60 H30 -5.5190 -9.3332 0.7697 H 1 <0> 0.0688 61 H31 -5.6428 -10.2658 3.6901 H 1 <0> 0.0552 62 H32 -6.2240 -11.1125 2.2363 H 1 <0> 0.0593 63 H33 -3.3406 -9.4425 3.6663 H 1 <0> 0.3494 64 H34 -2.5941 -7.5240 1.9182 H 1 <0> 0.3632 65 H35 -3.5073 -3.7395 3.3352 H 1 <0> 0.3791 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 44 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 16 1 19 9 11 1 20 11 12 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 14 1 25 12 38 1 26 14 15 2 27 14 49 1 28 15 23 1 29 15 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 25 1 35 20 21 1 36 20 22 1 37 20 24 1 38 22 23 2 39 22 50 1 40 23 51 1 41 24 52 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 29 1 52 27 37 1 53 29 30 1 54 29 59 1 55 29 60 1 56 30 31 1 57 30 32 1 58 30 36 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 2 63 33 35 1 64 36 63 1 65 37 64 1 66 38 65 1 @MOLECULE ZINC05276646 50 53 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 3.9667 -0.5158 -2.4467 C.3 1 <0> -0.1462 2 C2 3.3339 0.5106 -3.3914 C.3 1 <0> -0.0354 3 C3 4.0328 1.8347 -3.2579 C.3 1 <0> -0.1046 4 C4 3.3340 2.7156 -2.2044 C.3 1 <0> -0.1055 5 C5 2.6508 1.8554 -1.1565 C.3 1 <0> -0.0766 6 H1 3.3723 1.1349 -0.7598 H 1 <0> 0.0777 7 C6 1.4726 1.1007 -1.7844 C.3 1 <0> -0.0714 8 H2 0.6439 1.8363 -1.8978 H 1 <0> 0.0661 9 C7 1.8131 0.6550 -3.1630 C.3 1 <0> -0.0708 10 H3 1.4027 1.3949 -3.8894 H 1 <0> 0.0706 11 C8 1.3914 -0.7456 -3.6358 C.3 1 <0> -0.0909 12 C9 2.2594 -0.8697 -4.8923 C.2 1 <0> -0.1736 13 C10 3.3555 -0.1385 -4.7573 C.2 1 <0> -0.1584 14 C11 0.9852 0.0345 -0.8158 C.3 1 <0> -0.1074 15 C12 0.5180 0.7433 0.4683 C.3 1 <0> -0.1137 16 C13 0.6935 2.2516 0.3274 C.3 1 <0> -0.0711 17 H4 0.0812 2.5986 -0.5189 H 1 <0> 0.0710 18 C14 2.1497 2.6293 0.0617 C.3 1 <0> -0.0452 19 C15 2.2483 4.1352 -0.1708 C.3 1 <0> -0.1040 20 C16 1.7025 4.8986 1.0357 C.3 1 <0> -0.1523 21 C17 0.2616 4.4883 1.3285 C.3 1 <0> 0.1061 22 H5 -0.3702 4.7509 0.4777 H 1 <0> 0.0509 23 C18 0.1787 2.9786 1.5700 C.3 1 <0> -0.1089 24 O1 -0.2045 5.1794 2.4902 O.3 1 <0> -0.5702 25 C19 3.0277 2.2427 1.2566 C.3 1 <0> -0.1455 26 H6 3.7606 -0.2346 -1.4140 H 1 <0> 0.0653 27 H7 3.5455 -1.5012 -2.6460 H 1 <0> 0.0557 28 H8 5.0444 -0.5420 -2.6080 H 1 <0> 0.0534 29 H9 4.0272 2.3526 -4.2263 H 1 <0> 0.0606 30 H10 5.0784 1.6742 -2.9677 H 1 <0> 0.0611 31 H11 2.5954 3.3546 -2.6980 H 1 <0> 0.0600 32 H12 4.0809 3.3577 -1.7256 H 1 <0> 0.0634 33 H13 0.3322 -0.7578 -3.9052 H 1 <0> 0.0640 34 H14 1.6113 -1.5185 -2.9121 H 1 <0> 0.0823 35 H15 2.0110 -1.4666 -5.7550 H 1 <0> 0.1219 36 H16 4.1379 -0.0141 -5.4837 H 1 <0> 0.1231 37 H17 1.7898 -0.6557 -0.5711 H 1 <0> 0.0633 38 H18 0.1476 -0.5111 -1.2489 H 1 <0> 0.0638 39 H19 1.0820 0.3663 1.3165 H 1 <0> 0.0650 40 H20 -0.5422 0.5183 0.6227 H 1 <0> 0.0604 41 H21 3.2945 4.4116 -0.3237 H 1 <0> 0.0682 42 H22 1.6758 4.4058 -1.0597 H 1 <0> 0.0632 43 H23 2.3233 4.7217 1.9119 H 1 <0> 0.0723 44 H24 1.7257 5.9722 0.8128 H 1 <0> 0.0587 45 H25 -0.8702 2.7050 1.7302 H 1 <0> 0.0647 46 H26 0.7481 2.7063 2.4503 H 1 <0> 0.0733 47 H27 -0.1938 6.1427 2.4056 H 1 <0> 0.3771 48 H28 2.9641 1.1671 1.4213 H 1 <0> 0.0564 49 H29 4.0621 2.5184 1.0517 H 1 <0> 0.0535 50 H30 2.6813 2.7677 2.1469 H 1 <0> 0.0585 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 14 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 2 26 12 35 1 27 13 36 1 28 14 15 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 17 1 35 16 23 1 36 16 18 1 37 18 19 1 38 18 25 1 39 19 20 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 23 1 47 21 24 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC34194045 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3277 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4635 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0254 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1374 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0084 6 H2 0.5759 3.6035 1.2216 H 1 <0> 0.1077 7 C4 2.7068 3.5254 1.3079 C.2 1 <0> 0.4840 8 O2 3.0142 4.3400 0.4545 O.co2 1 <0> -0.6901 9 O3 3.4878 3.2584 2.2053 O.co2 1 <0> -0.6816 10 O4 1.1913 2.0331 2.4148 O.3 1 <0> -0.5572 11 O5 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5358 12 H3 -0.9568 1.7306 0.0160 H 1 <0> 0.0955 13 H4 1.8569 1.3379 2.5082 H 1 <0> 0.3711 14 H5 2.4062 0.4657 0.7467 H 1 <0> 0.3712 @BOND 1 1 2 2 2 1 3 1 3 1 12 1 4 3 4 1 5 3 5 1 6 3 11 1 7 5 6 1 8 5 7 1 9 5 10 1 10 7 8 2 11 7 9 1 12 10 13 1 13 11 14 1 @MOLECULE ZINC04096261 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3003 1.5797 0.4109 C.2 1 <0> -0.0602 2 C2 0.9837 1.9217 0.1914 C.2 1 <0> 0.0120 3 N1 1.6828 0.7964 -0.0181 N.2 1 <0> -0.4567 4 C3 0.8809 -0.2299 0.0633 C.2 1 <0> 0.1959 5 N2 -0.3660 0.2149 0.3298 N.pl3 1 <0> -0.5710 6 H1 -1.1599 -0.3308 0.4429 H 1 <0> 0.4168 7 C4 1.5377 3.3231 0.1826 C.3 1 <0> -0.0358 8 C5 2.6984 3.4189 1.1748 C.3 1 <0> 0.1474 9 H2 3.4233 2.6329 0.9630 H 1 <0> 0.1179 10 C6 3.3635 4.7646 1.0416 C.2 1 <0> 0.5363 11 O1 3.0187 5.6845 1.7528 O.2 1 <0> -0.5177 12 N3 4.3414 4.9460 0.1321 N.am 1 <0> -0.5999 13 C7 4.7825 3.9534 -0.8647 C.3 1 <0> 0.0942 14 C8 5.4165 4.7901 -2.0038 C.3 1 <0> -0.1335 15 C9 6.1142 5.9237 -1.2065 C.3 1 <0> -0.1250 16 C10 5.1407 6.1687 -0.0345 C.3 1 <0> 0.1178 17 H3 5.7038 6.3704 0.8767 H 1 <0> 0.1038 18 C11 4.2370 7.3326 -0.3502 C.2 1 <0> 0.5096 19 O2 3.0385 7.1655 -0.4303 O.2 1 <0> -0.5167 20 N4 4.7608 8.5593 -0.5436 N.am 1 <0> -0.8566 21 N5 2.1891 3.2588 2.5391 N.am 1 <0> -0.7133 22 C12 2.0198 2.0251 3.0547 C.2 1 <0> 0.4948 23 O3 2.2890 1.0475 2.3893 O.2 1 <0> -0.4895 24 C13 1.4959 1.8604 4.4581 C.3 1 <0> 0.1158 25 H4 0.6975 2.5776 4.6487 H 1 <0> 0.1103 26 C14 2.6384 2.0481 5.4807 C.3 1 <0> -0.1201 27 C15 3.1094 0.5914 5.6981 C.3 1 <0> -0.1564 28 C16 1.8984 -0.2459 5.3500 C.2 1 <0> 0.5292 29 O4 1.7508 -1.4119 5.6493 O.2 1 <0> -0.5287 30 N6 1.0076 0.4912 4.6605 N.am 1 <0> -0.7085 31 H5 -1.1197 2.2527 0.6162 H 1 <0> 0.1672 32 H6 1.1670 -1.2637 -0.0623 H 1 <0> 0.1998 33 H7 1.8943 3.5666 -0.8183 H 1 <0> 0.0854 34 H8 0.7550 4.0251 0.4702 H 1 <0> 0.0834 35 H9 5.5230 3.2822 -0.4297 H 1 <0> 0.0793 36 H10 3.9297 3.3872 -1.2394 H 1 <0> 0.0874 37 H11 6.1436 4.2012 -2.5630 H 1 <0> 0.0938 38 H12 4.6501 5.1928 -2.6660 H 1 <0> 0.0797 39 H13 7.0877 5.5959 -0.8419 H 1 <0> 0.0931 40 H14 6.2121 6.8210 -1.8174 H 1 <0> 0.0885 41 H15 5.7194 8.6929 -0.4796 H 1 <0> 0.4003 42 H16 4.1792 9.3085 -0.7468 H 1 <0> 0.4036 43 H17 1.9738 4.0406 3.0713 H 1 <0> 0.4077 44 H18 3.4390 2.6587 5.0633 H 1 <0> 0.0950 45 H19 2.2641 2.4796 6.4090 H 1 <0> 0.0974 46 H20 3.9401 0.3558 5.0329 H 1 <0> 0.1076 47 H21 3.3957 0.4342 6.7380 H 1 <0> 0.1072 48 H22 0.1539 0.1615 4.3391 H 1 <0> 0.4116 @BOND 1 1 5 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 32 1 9 5 6 1 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 am 33 20 41 1 34 20 42 1 35 21 22 am 36 21 43 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 30 1 41 24 26 1 42 26 27 1 43 26 44 1 44 26 45 1 45 27 28 1 46 27 46 1 47 27 47 1 48 28 29 2 49 28 30 am 50 30 48 1 @MOLECULE ZINC03869441 54 57 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1400 2 C2 -0.7263 1.5775 1.2623 C.3 1 <0> -0.0412 3 C3 -0.7495 3.1110 1.2741 C.3 1 <0> -0.1007 4 C4 0.6663 3.6727 1.3600 C.3 1 <0> -0.1489 5 C5 1.3862 3.1500 2.6013 C.3 1 <0> 0.1088 6 H1 2.4139 3.5204 2.6063 H 1 <0> 0.0973 7 C6 1.4047 1.6199 2.5937 C.3 1 <0> -0.1075 8 C7 -0.0276 1.0991 2.5430 C.3 1 <0> -0.0769 9 H2 -0.5743 1.5290 3.3997 H 1 <0> 0.0796 10 C8 -0.0644 -0.4168 2.6887 C.3 1 <0> -0.1118 11 C9 -1.5209 -0.9183 2.6941 C.3 1 <0> -0.1084 12 C10 -2.1453 -0.4795 1.3803 C.3 1 <0> -0.0712 13 H3 -1.4753 -0.8520 0.5820 H 1 <0> 0.0681 14 C11 -2.1565 1.0539 1.3241 C.3 1 <0> -0.0773 15 H4 -2.5724 1.4346 2.2668 H 1 <0> 0.0732 16 C12 -3.0713 1.5020 0.1966 C.3 1 <0> -0.1078 17 C13 -4.5292 1.2755 0.6488 C.3 1 <0> -0.1038 18 C14 -4.6395 -0.0254 1.4063 C.3 1 <0> -0.1133 19 C15 -3.5046 -1.0028 1.0464 C.3 1 <0> -0.0649 20 H5 -3.5437 -1.1955 -0.0463 H 1 <0> 0.0703 21 C16 -3.9625 -2.2846 1.7596 C.3 1 <0> -0.1131 22 C17 -5.4992 -2.2700 1.5288 C.3 1 <0> -0.1775 23 C18 -5.8596 -0.8618 1.0672 C.2 1 <0> 0.3760 24 O1 -6.8759 -0.4870 0.5508 O.2 1 <0> -0.4377 25 C19 -4.6957 0.2442 2.9114 C.3 1 <0> -0.1432 26 O2 0.7175 3.6139 3.7762 O.3 1 <0> -0.7727 27 S1 1.2964 4.8986 4.3515 S.o2 1 <0> 2.7732 28 O3 0.6651 5.1014 5.6083 O.2 1 <0> -1.0670 29 O4 2.7077 4.8053 4.2142 O.2 1 <0> -1.0951 30 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0540 31 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0578 32 H8 -0.5399 1.4469 -0.8751 H 1 <0> 0.0521 33 H9 -1.2244 3.4670 0.3575 H 1 <0> 0.0590 34 H10 -1.3324 3.4517 2.1312 H 1 <0> 0.0693 35 H11 0.6088 4.7668 1.4221 H 1 <0> 0.0895 36 H12 1.2348 3.4163 0.4676 H 1 <0> 0.0735 37 H13 1.8810 1.2686 3.5153 H 1 <0> 0.0657 38 H14 1.9818 1.2597 1.7472 H 1 <0> 0.0760 39 H15 0.4748 -0.8899 1.8727 H 1 <0> 0.0596 40 H16 0.4035 -0.6990 3.6345 H 1 <0> 0.0589 41 H17 -1.5297 -2.0040 2.7701 H 1 <0> 0.0619 42 H18 -2.0499 -0.4771 3.5351 H 1 <0> 0.0651 43 H19 -2.9162 2.5603 -0.0156 H 1 <0> 0.0707 44 H20 -2.8738 0.9173 -0.7027 H 1 <0> 0.0603 45 H21 -4.8395 2.1039 1.2928 H 1 <0> 0.0690 46 H22 -5.1809 1.2509 -0.2286 H 1 <0> 0.0638 47 H23 -3.7239 -2.2668 2.8185 H 1 <0> 0.0818 48 H24 -3.5187 -3.1639 1.2860 H 1 <0> 0.0723 49 H25 -5.9666 -2.5012 2.3821 H 1 <0> 0.0897 50 H26 -5.7649 -2.9936 0.7587 H 1 <0> 0.0889 51 H27 -5.5565 0.8742 3.1357 H 1 <0> 0.0576 52 H28 -4.7878 -0.7008 3.4466 H 1 <0> 0.0612 53 H29 -3.7829 0.7514 3.2239 H 1 <0> 0.0803 54 O5 0.8460 6.0387 3.4495 O.3 1 <0> -1.1045 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 37 1 19 7 38 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 41 1 27 11 42 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 1 37 17 45 1 38 17 46 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 49 1 49 22 50 1 50 23 24 2 51 25 51 1 52 25 52 1 53 25 53 1 54 26 27 1 55 27 28 2 56 27 29 2 57 27 54 1 @MOLECULE ZINC12358728 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1030 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1142 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1103 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1129 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1103 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1141 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.1022 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.0063 9 N1 5.4533 -1.6804 1.3819 N.4 1 <0> -0.6381 10 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1305 11 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1301 12 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1244 13 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1244 14 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1301 15 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0957 16 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0957 17 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.1350 18 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.1350 19 H10 5.7568 -1.8493 2.3292 H 1 <0> 0.4393 20 H11 5.3397 -2.5612 0.9030 H 1 <0> 0.4356 21 H12 6.1440 -1.1232 0.9018 H 1 <0> 0.4356 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE ZINC12358697 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0921 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6406 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0955 4 C3 -0.0000 -0.6959 -1.2114 C.ar 1 <0> 0.2110 5 C4 0.0130 -2.0849 -1.2208 C.ar 1 <0> -0.1966 6 C5 0.0104 -2.7658 -2.4223 C.ar 1 <0> -0.0733 7 C6 -0.0046 -2.0664 -3.6151 C.ar 1 <0> -0.1798 8 C7 -0.0176 -0.6836 -3.6094 C.ar 1 <0> -0.0734 9 C8 -0.0209 0.0035 -2.4114 C.ar 1 <0> -0.1989 10 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0481 11 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0685 12 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0667 13 H4 0.0224 -0.0395 2.0990 H 1 <0> 0.0731 14 H5 -0.8567 -1.3823 1.3294 H 1 <0> 0.0537 15 H6 0.9230 -1.3581 1.3125 H 1 <0> 0.0539 16 H7 0.0255 -2.6317 -0.2895 H 1 <0> 0.1197 17 H8 0.0205 -3.8457 -2.4303 H 1 <0> 0.1205 18 H9 -0.0059 -2.6013 -4.5533 H 1 <0> 0.1180 19 H10 -0.0293 -0.1404 -4.5428 H 1 <0> 0.1205 20 H11 -0.0356 1.0834 -2.4076 H 1 <0> 0.1212 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 3 13 1 8 3 14 1 9 3 15 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 16 1 14 6 7 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 9 ar 19 8 19 1 20 9 20 1 @MOLECULE ZINC14591289 20 22 0 0 0 SMALL USER_CHARGES pyrano[6,5-f][1,3]benzodioxol-6-one @ATOM 1 C1 -2.5045 1.0370 0.0320 C.2 1 <0> 0.0059 2 C2 -3.6552 1.7592 0.0459 C.2 1 <0> -0.2419 3 C3 -3.5987 3.1679 0.0509 C.2 1 <0> 0.5082 4 O1 -4.6377 3.8034 0.0623 O.2 1 <0> -0.4567 5 O2 -2.4296 3.8265 0.0431 O.3 1 <0> -0.2657 6 C4 -1.2493 3.1692 0.0295 C.ar 1 <0> 0.1639 7 C5 -1.2325 1.7622 0.0174 C.ar 1 <0> -0.1513 8 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0387 9 C7 1.1697 1.7840 0.0005 C.ar 1 <0> 0.0139 10 C8 1.1517 3.1834 0.0083 C.ar 1 <0> 0.0967 11 C9 -0.0516 3.8679 0.0226 C.ar 1 <0> -0.1230 12 O3 2.4398 3.6327 -0.0013 O.3 1 <0> -0.2970 13 C10 3.2361 2.5129 -0.4302 C.3 1 <0> 0.2118 14 O4 2.4701 1.3667 -0.0151 O.3 1 <0> -0.3009 15 H1 -2.5274 -0.0427 0.0279 H 1 <0> 0.1589 16 H2 -4.6106 1.2556 0.0526 H 1 <0> 0.1687 17 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1549 18 H4 -0.0574 4.9479 0.0288 H 1 <0> 0.1589 19 H5 3.3559 2.5211 -1.5136 H 1 <0> 0.0929 20 H6 4.2088 2.5243 0.0614 H 1 <0> 0.1404 @BOND 1 1 7 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 16 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 17 1 14 9 14 1 15 9 10 ar 16 10 11 ar 17 10 12 1 18 11 18 1 19 12 13 1 20 13 14 1 21 13 19 1 22 13 20 1 @MOLECULE ZINC00403588 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5058 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0443 4 C3 0.7333 -2.0205 1.1837 C.3 1 <0> 0.1364 5 H1 1.2435 -2.3721 0.2869 H 1 <0> 0.1321 6 C4 1.4622 -2.5197 2.4046 C.ar 1 <0> -0.1573 7 C5 0.7832 -2.6725 3.5994 C.ar 1 <0> -0.0876 8 C6 1.4492 -3.1295 4.7201 C.ar 1 <0> -0.1405 9 C7 2.8003 -3.4357 4.6459 C.ar 1 <0> 0.1329 10 C8 3.4791 -3.2820 3.4459 C.ar 1 <0> -0.1413 11 C9 2.8074 -2.8296 2.3267 C.ar 1 <0> -0.0826 12 O1 3.4578 -3.8851 5.7472 O.3 1 <0> -0.4970 13 O2 -0.6073 -2.5152 1.1939 O.3 1 <0> -0.5486 14 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1241 15 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1287 16 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1233 17 H5 -0.9445 -0.3533 0.0092 H 1 <0> 0.4338 18 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1446 19 H7 0.2024 -0.1392 2.0889 H 1 <0> 0.1365 20 H8 -0.2685 -2.4340 3.6566 H 1 <0> 0.1272 21 H9 0.9186 -3.2480 5.6533 H 1 <0> 0.1385 22 H10 4.5309 -3.5197 3.3856 H 1 <0> 0.1390 23 H11 3.3344 -2.7140 1.3911 H 1 <0> 0.1326 24 H12 3.4475 -4.8469 5.8462 H 1 <0> 0.4029 25 H13 -1.1219 -2.2410 1.9653 H 1 <0> 0.3885 26 H14 0.4744 -0.3295 -0.8281 H 1 <0> 0.4316 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 26 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 13 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 20 1 18 8 9 ar 19 8 21 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE ZINC00403598 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0043 1.4864 0.5221 C.ar 1 <0> -0.1025 2 C2 1.1803 2.1384 0.2057 C.ar 1 <0> -0.1381 3 C3 2.3903 1.4644 0.2901 C.ar 1 <0> 0.1284 4 C4 2.4154 0.1366 0.6924 C.ar 1 <0> -0.1844 5 C5 1.2366 -0.5107 1.0077 C.ar 1 <0> -0.0649 6 C6 0.0322 0.1632 0.9227 C.ar 1 <0> -0.1428 7 C7 -1.2522 -0.5454 1.2678 C.3 1 <0> -0.0809 8 C8 -1.8249 -1.2040 0.0111 C.3 1 <0> -0.0432 9 H1 -1.0732 -1.8577 -0.4312 H 1 <0> 0.1324 10 C9 -3.0415 -2.0139 0.3784 C.2 1 <0> 0.4886 11 O1 -4.1455 -1.4968 0.3631 O.co2 1 <0> -0.6674 12 O2 -2.9217 -3.1863 0.6908 O.co2 1 <0> -0.6354 13 N1 -2.2019 -0.1657 -0.9573 N.4 1 <0> -0.6150 14 O3 3.5484 2.1034 -0.0210 O.3 1 <0> -0.2551 15 C10 4.7090 1.4009 0.0688 C.ar 1 <0> 0.0659 16 C11 5.1828 0.7006 -1.0310 C.ar 1 <0> -0.1064 17 C12 6.3619 -0.0130 -0.9397 C.ar 1 <0> -0.1320 18 C13 7.0721 -0.0296 0.2516 C.ar 1 <0> 0.1155 19 C14 6.5981 0.6701 1.3515 C.ar 1 <0> -0.1312 20 C15 5.4223 1.3889 1.2585 C.ar 1 <0> -0.1057 21 O4 8.2328 -0.7322 0.3414 O.3 1 <0> -0.4967 22 H2 -0.9373 2.0118 0.4609 H 1 <0> 0.1316 23 H3 1.1579 3.1718 -0.1075 H 1 <0> 0.1380 24 H4 3.3558 -0.3903 0.7586 H 1 <0> 0.1331 25 H5 1.2556 -1.5441 1.3208 H 1 <0> 0.1345 26 H6 -1.0551 -1.3088 2.0204 H 1 <0> 0.1144 27 H7 -1.9704 0.1747 1.6601 H 1 <0> 0.0941 28 H8 -2.8978 0.4394 -0.5478 H 1 <0> 0.4321 29 H9 -1.3874 0.3766 -1.2032 H 1 <0> 0.4123 30 H10 4.6297 0.7132 -1.9585 H 1 <0> 0.1363 31 H11 6.7306 -0.5585 -1.7958 H 1 <0> 0.1396 32 H12 7.1508 0.6566 2.2792 H 1 <0> 0.1399 33 H13 5.0558 1.9376 2.1135 H 1 <0> 0.1373 34 H14 9.0204 -0.2221 0.1079 H 1 <0> 0.3971 35 H15 -2.5796 -0.6000 -1.7861 H 1 <0> 0.4305 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 28 1 22 13 29 1 23 13 35 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 30 1 29 17 18 ar 30 17 31 1 31 18 19 ar 32 18 21 1 33 19 20 ar 34 19 32 1 35 20 33 1 36 21 34 1 @MOLECULE ZINC00403599 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0043 1.4864 0.5221 C.ar 1 <0> -0.0659 2 C2 1.1803 2.1384 0.2057 C.ar 1 <0> -0.1352 3 C3 2.3903 1.4644 0.2901 C.ar 1 <0> 0.1286 4 C4 2.4154 0.1366 0.6924 C.ar 1 <0> -0.1875 5 C5 1.2366 -0.5107 1.0077 C.ar 1 <0> -0.1013 6 C6 0.0322 0.1632 0.9227 C.ar 1 <0> -0.1426 7 C7 -1.2522 -0.5454 1.2678 C.3 1 <0> -0.0800 8 C8 -1.8249 -1.2040 0.0111 C.3 1 <0> -0.0443 9 H1 -1.9389 -0.4545 -0.7720 H 1 <0> 0.1338 10 C9 -3.1688 -1.8075 0.3283 C.2 1 <0> 0.4907 11 O1 -4.1245 -1.0842 0.5518 O.co2 1 <0> -0.6339 12 O2 -3.3005 -3.0192 0.3613 O.co2 1 <0> -0.6722 13 N1 -0.9110 -2.2580 -0.4491 N.4 1 <0> -0.6137 14 O3 3.5484 2.1034 -0.0210 O.3 1 <0> -0.2548 15 C10 4.7090 1.4009 0.0688 C.ar 1 <0> 0.0675 16 C11 5.1828 0.7006 -1.0310 C.ar 1 <0> -0.1076 17 C12 6.3619 -0.0130 -0.9397 C.ar 1 <0> -0.1325 18 C13 7.0721 -0.0296 0.2516 C.ar 1 <0> 0.1144 19 C14 6.5981 0.6701 1.3515 C.ar 1 <0> -0.1310 20 C15 5.4223 1.3889 1.2585 C.ar 1 <0> -0.1060 21 O4 8.2328 -0.7322 0.3414 O.3 1 <0> -0.4974 22 H2 -0.9373 2.0118 0.4609 H 1 <0> 0.1403 23 H3 1.1579 3.1718 -0.1075 H 1 <0> 0.1389 24 H4 3.3558 -0.3903 0.7586 H 1 <0> 0.1324 25 H5 1.2556 -1.5441 1.3208 H 1 <0> 0.1258 26 H6 -1.0551 -1.3088 2.0204 H 1 <0> 0.0902 27 H7 -1.9704 0.1747 1.6601 H 1 <0> 0.1191 28 H8 -0.8055 -2.9518 0.2759 H 1 <0> 0.4303 29 H9 -1.2887 -2.6923 -1.2778 H 1 <0> 0.4321 30 H10 4.6297 0.7132 -1.9585 H 1 <0> 0.1365 31 H11 6.7306 -0.5585 -1.7958 H 1 <0> 0.1391 32 H12 7.1508 0.6566 2.2792 H 1 <0> 0.1397 33 H13 5.0558 1.9376 2.1135 H 1 <0> 0.1375 34 H14 9.0204 -0.2221 0.1079 H 1 <0> 0.3975 35 H15 -0.0112 -1.8539 -0.6614 H 1 <0> 0.4114 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 28 1 22 13 29 1 23 13 35 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 30 1 29 17 18 ar 30 17 31 1 31 18 19 ar 32 18 21 1 33 19 20 ar 34 19 32 1 35 20 33 1 36 21 34 1 @MOLECULE ZINC03861345 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3486 0.0095 C.2 1 <0> -0.2329 2 C2 1.3163 1.7818 -0.0009 C.2 1 <0> -0.1194 3 C3 2.0987 0.6443 -0.0145 C.2 1 <0> -0.1341 4 O1 1.2728 -0.4238 -0.0124 O.3 1 <0> -0.1467 5 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0076 6 C5 3.5113 0.6051 -0.0286 C.2 1 <0> 0.4061 7 O2 4.0889 -0.4630 -0.0398 O.2 1 <0> -0.4525 8 H1 -0.8942 1.9774 0.0252 H 1 <0> 0.1593 9 H2 1.6632 2.8046 0.0012 H 1 <0> 0.1644 10 H3 -0.8689 -0.6427 0.0069 H 1 <0> 0.2116 11 H4 4.0770 1.5250 -0.0295 H 1 <0> 0.1367 @BOND 1 1 5 2 2 1 2 1 3 1 8 1 4 2 3 2 5 2 9 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 10 1 10 6 7 2 11 6 11 1 @MOLECULE ZINC02567933 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0221 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3061 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.0886 4 C3 -2.3687 0.0982 0.0195 C.ar 1 <0> -0.1465 5 C4 -3.6058 -0.5580 0.0278 C.ar 1 <0> -0.1645 6 C5 -3.6513 -1.9574 0.0265 C.ar 1 <0> -0.0779 7 C6 -2.4817 -2.6836 0.0171 C.ar 1 <0> -0.1222 8 C7 -1.2550 -2.0317 0.0031 C.ar 1 <0> 0.1119 9 O2 -0.1053 -2.7533 -0.0117 O.3 1 <0> -0.4845 10 C8 -4.8517 0.2193 0.0383 C.2 1 <0> 0.3823 11 O3 -5.9223 -0.3509 0.0455 O.2 1 <0> -0.4533 12 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1047 13 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0581 14 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0577 15 H4 -2.3283 1.1775 0.0208 H 1 <0> 0.1428 16 H5 -4.6035 -2.4669 0.0333 H 1 <0> 0.1409 17 H6 -2.5180 -3.7630 0.0161 H 1 <0> 0.1442 18 H7 0.2363 -2.9671 0.8673 H 1 <0> 0.3938 19 H8 -4.8148 1.2987 0.0397 H 1 <0> 0.1079 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 17 1 16 8 9 1 17 9 18 1 18 10 11 2 19 10 19 1 @MOLECULE ZINC03860231 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1305 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4911 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6652 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6911 5 Br1 1.8261 2.1833 -0.0037 Br 1 <0> -0.1836 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0896 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0897 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 @MOLECULE ZINC03860254 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0876 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4861 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6691 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6940 5 Cl1 1.6731 2.1268 -0.0025 Cl 1 <0> -0.2029 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0837 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0837 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 @MOLECULE ZINC00388046 15 14 0 0 0 SMALL USER_CHARGES 2-ethylpropanedioic acid @ATOM 1 C1 -2.2036 1.5717 1.2196 C.3 1 <0> -0.1576 2 C2 -0.7345 1.9962 1.2691 C.3 1 <0> -0.0731 3 C3 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1745 4 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4835 5 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6223 6 C5 1.3954 2.0244 -0.0004 C.2 1 <0> 0.4871 7 O2 1.7898 2.7195 0.9058 O.co2 1 <0> -0.6704 8 H1 -2.6774 2.0048 0.3386 H 1 <0> 0.0322 9 H2 -2.2662 0.4847 1.1684 H 1 <0> 0.0981 10 H3 -2.7138 1.9233 2.1164 H 1 <0> 0.0187 11 H4 -0.2607 1.5631 2.1500 H 1 <0> 0.0446 12 H5 -0.6719 3.0832 1.3203 H 1 <0> 0.0404 13 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0616 14 O3 -1.1511 -0.6910 0.0093 O.co2 1 <0> -0.7958 15 O4 2.2166 1.7168 -1.0167 O.co2 1 <0> -0.7723 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 6 1 10 3 13 1 11 4 5 2 12 4 14 1 13 6 7 2 14 6 15 1 @MOLECULE ZINC12358776 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.0038 2 C2 1.1697 2.0864 0.0021 C.ar 1 <0> -0.2182 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.3261 4 C4 2.3963 0.0219 -0.0207 C.ar 1 <0> -0.1902 5 C5 1.2076 -0.6815 -0.0132 C.ar 1 <0> 0.0646 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1731 7 N1 -1.2704 -0.7603 0.0101 N.pl3 1 <0> 0.0675 8 O1 -2.3248 -0.1691 0.0234 O.2 1 <0> -0.1975 9 O2 -1.2551 -1.9692 0.0035 O.3 1 <0> -0.2014 10 N2 3.6863 -0.7038 -0.0375 N.pl3 1 <0> 0.0655 11 O3 3.6997 -1.9127 -0.0441 O.2 1 <0> -0.2354 12 O4 4.7264 -0.0877 -0.0445 O.3 1 <0> -0.1406 13 O5 3.5484 2.1036 -0.0210 O.3 1 <0> -0.6014 14 H1 -0.9594 1.9050 0.0260 H 1 <0> 0.1418 15 H2 1.1545 3.1663 0.0077 H 1 <0> 0.1425 16 H3 1.2196 -1.7614 -0.0191 H 1 <0> 0.1536 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC03644164 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8901 0.9795 1.1003 C.3 1 <0> -0.1542 2 C2 -2.5399 -0.4664 0.8602 C.2 1 <0> 0.4582 3 O1 -3.3055 -1.3377 1.1985 O.2 1 <0> -0.5116 4 O2 -1.3773 -0.7864 0.2704 O.3 1 <0> -0.3233 5 C3 -1.0685 -2.1770 0.1570 C.3 1 <0> 0.1058 6 H1 -0.0845 -2.2948 -0.2969 H 1 <0> 0.1339 7 C4 -1.0681 -2.8144 1.5479 C.3 1 <0> -0.2283 8 C5 0.0514 -2.2281 2.3689 C.2 1 <0> 0.4909 9 O3 0.7292 -1.3214 1.9161 O.co2 1 <0> -0.6847 10 O4 0.2794 -2.6605 3.4858 O.co2 1 <0> -0.6834 11 C6 -2.1194 -2.8631 -0.7181 C.3 1 <0> -0.0543 12 N1 -1.9980 -2.3787 -2.0996 N.4 1 <0> -0.2678 13 C7 -0.6733 -2.7314 -2.6276 C.3 1 <0> -0.0529 14 C8 -3.0377 -3.0014 -2.9299 C.3 1 <0> -0.0428 15 C9 -2.1617 -0.9191 -2.1229 C.3 1 <0> -0.0553 16 H2 -3.8644 1.0417 1.5850 H 1 <0> 0.1036 17 H3 -2.1355 1.4344 1.7419 H 1 <0> 0.1103 18 H4 -2.9238 1.5082 0.1477 H 1 <0> 0.0976 19 H5 -2.0209 -2.6161 2.0388 H 1 <0> 0.0968 20 H6 -0.9247 -3.8909 1.4542 H 1 <0> 0.0808 21 H7 -1.9626 -3.9415 -0.6961 H 1 <0> 0.1383 22 H8 -3.1148 -2.6328 -0.3385 H 1 <0> 0.1484 23 H9 -0.5519 -3.8145 -2.6103 H 1 <0> 0.1207 24 H10 -0.5833 -2.3720 -3.6527 H 1 <0> 0.1210 25 H11 0.0981 -2.2694 -2.0115 H 1 <0> 0.1281 26 H12 -4.0206 -2.7396 -2.5381 H 1 <0> 0.1170 27 H13 -2.9477 -2.6420 -3.9550 H 1 <0> 0.1193 28 H14 -2.9163 -4.0844 -2.9126 H 1 <0> 0.1190 29 H15 -1.2961 -0.4489 -1.6561 H 1 <0> 0.1443 30 H16 -2.2470 -0.5794 -3.1551 H 1 <0> 0.1172 31 H17 -3.0633 -0.6457 -1.5748 H 1 <0> 0.1075 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 5 11 1 11 7 8 1 12 7 19 1 13 7 20 1 14 8 9 2 15 8 10 1 16 11 12 1 17 11 21 1 18 11 22 1 19 12 13 1 20 12 14 1 21 12 15 1 22 13 23 1 23 13 24 1 24 13 25 1 25 14 26 1 26 14 27 1 27 14 28 1 28 15 29 1 29 15 30 1 30 15 31 1 @MOLECULE ZINC00388044 22 22 0 0 0 SMALL USER_CHARGES 3-(3,4-dihydroxyphenyl)propanoic acid @ATOM 1 C1 -0.3485 -0.1331 3.0508 C.ar 1 <0> -0.1121 2 C2 0.3211 -0.5982 4.1678 C.ar 1 <0> -0.1275 3 C3 1.3361 0.1575 4.7315 C.ar 1 <0> 0.0600 4 C4 1.6832 1.3819 4.1677 C.ar 1 <0> 0.0803 5 C5 1.0123 1.8393 3.0454 C.ar 1 <0> -0.1304 6 C6 0.0000 1.0800 2.4877 C.ar 1 <0> -0.0544 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0658 8 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1513 9 C9 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4595 10 O1 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6415 11 O2 2.6792 2.1272 4.7172 O.3 1 <0> -0.4895 12 O3 1.9921 -0.2961 5.8330 O.3 1 <0> -0.4900 13 H1 -1.1426 -0.7212 2.6149 H 1 <0> 0.1308 14 H2 0.0498 -1.5485 4.6033 H 1 <0> 0.1298 15 H3 1.2795 2.7892 2.6063 H 1 <0> 0.1332 16 H4 -0.7436 2.6691 1.2728 H 1 <0> 0.0742 17 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.0756 18 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0655 19 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0652 20 H8 2.3779 2.7487 5.3939 H 1 <0> 0.3826 21 H9 1.5925 -0.0216 6.6696 H 1 <0> 0.3802 22 O4 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7742 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 22 1 21 11 20 1 22 12 21 1 @MOLECULE ZINC03644165 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9615 1.7927 -0.7281 C.3 1 <0> -0.1542 2 C2 -2.8546 0.2896 -0.7423 C.2 1 <0> 0.4533 3 O1 -3.8063 -0.3807 -1.0660 O.2 1 <0> -0.5059 4 O2 -1.7021 -0.3046 -0.3954 O.3 1 <0> -0.3245 5 C3 -1.6935 -1.7331 -0.3603 C.3 1 <0> 0.1048 6 H1 -0.6998 -2.0838 -0.0816 H 1 <0> 0.1355 7 C4 -2.0583 -2.2794 -1.7421 C.3 1 <0> -0.2298 8 C5 -1.0183 -1.8476 -2.7436 C.2 1 <0> 0.4923 9 O3 -0.0197 -1.2567 -2.3691 O.co2 1 <0> -0.6867 10 O4 -1.1755 -2.0890 -3.9282 O.co2 1 <0> -0.6835 11 C6 -2.7145 -2.2241 0.6680 C.3 1 <0> -0.0523 12 N1 -2.2657 -1.8565 2.0177 N.4 1 <0> -0.2682 13 C7 -2.1050 -0.3987 2.1002 C.3 1 <0> -0.0568 14 C8 -3.2638 -2.2956 3.0021 C.3 1 <0> -0.0431 15 C9 -0.9797 -2.5078 2.3004 C.3 1 <0> -0.0531 16 H2 -3.9641 2.0886 -1.0370 H 1 <0> 0.1044 17 H3 -2.7681 2.1613 0.2793 H 1 <0> 0.0967 18 H4 -2.2297 2.2155 -1.4164 H 1 <0> 0.1096 19 H5 -2.0960 -3.3681 -1.7040 H 1 <0> 0.0797 20 H6 -3.0326 -1.8923 -2.0402 H 1 <0> 0.1005 21 H7 -3.6817 -1.7628 0.4686 H 1 <0> 0.1443 22 H8 -2.8076 -3.3079 0.5987 H 1 <0> 0.1398 23 H9 -3.0047 0.0879 1.7234 H 1 <0> 0.1072 24 H10 -1.9430 -0.1092 3.1385 H 1 <0> 0.1181 25 H11 -1.2481 -0.0931 1.4998 H 1 <0> 0.1449 26 H12 -3.3831 -3.3773 2.9409 H 1 <0> 0.1192 27 H13 -2.9308 -2.0229 4.0035 H 1 <0> 0.1197 28 H14 -4.2181 -1.8124 2.7923 H 1 <0> 0.1170 29 H15 -0.2391 -2.1820 1.5699 H 1 <0> 0.1289 30 H16 -0.6467 -2.2350 3.3018 H 1 <0> 0.1213 31 H17 -1.0990 -3.5895 2.2392 H 1 <0> 0.1209 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 5 11 1 11 7 8 1 12 7 19 1 13 7 20 1 14 8 9 2 15 8 10 1 16 11 12 1 17 11 21 1 18 11 22 1 19 12 13 1 20 12 14 1 21 12 15 1 22 13 23 1 23 13 24 1 24 13 25 1 25 14 26 1 26 14 27 1 27 14 28 1 28 15 29 1 29 15 30 1 30 15 31 1 @MOLECULE ZINC03598263 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5406 0.0105 C.3 1 <0> -0.1110 2 C2 1.4904 1.8764 -0.0021 C.3 1 <0> -0.1521 3 C3 2.1475 0.6541 0.6002 C.2 1 <0> 0.5224 4 O1 3.2823 0.6144 1.0264 O.2 1 <0> -0.5673 5 N1 1.2905 -0.3814 0.5948 N.am 1 <0> -0.6954 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0537 7 H1 -0.8187 -0.3957 0.6029 H 1 <0> 0.0819 8 C5 -0.0927 -0.5191 -1.4111 C.2 1 <0> 0.4858 9 O2 0.8721 -1.0530 -1.9313 O.co2 1 <0> -0.6819 10 O3 -1.1342 -0.4020 -2.0340 O.co2 1 <0> -0.6927 11 H2 -0.4952 1.9193 0.9148 H 1 <0> 0.0709 12 H3 -0.5124 1.9289 -0.8804 H 1 <0> 0.0901 13 H4 1.8381 2.0322 -1.0234 H 1 <0> 0.1004 14 H5 1.6904 2.7569 0.6085 H 1 <0> 0.0918 15 H6 1.4972 -1.2647 0.9385 H 1 <0> 0.4034 @BOND 1 1 6 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 15 1 12 6 7 1 13 6 8 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC03598262 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5406 0.0105 C.3 1 <0> -0.1106 2 C2 1.4904 1.8764 -0.0021 C.3 1 <0> -0.1538 3 C3 2.1475 0.6541 0.6002 C.2 1 <0> 0.5140 4 O1 3.2823 0.6144 1.0264 O.2 1 <0> -0.5654 5 N1 1.2905 -0.3814 0.5948 N.am 1 <0> -0.6931 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0542 7 H1 -0.0665 -0.3766 -1.0200 H 1 <0> 0.0758 8 C5 -1.1327 -0.5456 0.8327 C.2 1 <0> 0.4900 9 O2 -2.2143 -0.7684 0.3159 O.co2 1 <0> -0.6902 10 O3 -0.9692 -0.7609 2.0216 O.co2 1 <0> -0.6824 11 H2 -0.4952 1.9193 0.9148 H 1 <0> 0.0788 12 H3 -0.5124 1.9289 -0.8804 H 1 <0> 0.0837 13 H4 1.8381 2.0322 -1.0234 H 1 <0> 0.0968 14 H5 1.6904 2.7569 0.6085 H 1 <0> 0.0948 15 H6 1.4972 -1.2647 0.9385 H 1 <0> 0.4075 @BOND 1 1 6 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 15 1 12 6 7 1 13 6 8 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC01629225 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3796 0.0096 C.ar 1 <0> -0.1059 2 C2 1.1662 2.0887 0.0021 C.ar 1 <0> -0.0809 3 C3 2.3855 1.4066 -0.0131 C.ar 1 <0> -0.1172 4 C4 2.3967 0.0095 -0.0207 C.ar 1 <0> -0.0794 5 C5 1.2059 -0.6864 -0.0130 C.ar 1 <0> -0.1339 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1258 7 C7 -1.2948 -0.7716 0.0107 C.3 1 <0> 0.0031 8 H1 -2.1027 -0.1238 -0.3293 H 1 <0> 0.1343 9 C8 -1.5876 -1.2473 1.4104 C.2 1 <0> 0.4969 10 O1 -2.2338 -0.5459 2.1700 O.co2 1 <0> -0.6382 11 O2 -1.1783 -2.3336 1.7832 O.co2 1 <0> -0.6704 12 N1 -1.1847 -1.9293 -0.8869 N.4 1 <0> -0.6116 13 C9 3.6552 2.1581 -0.0217 C.2 1 <0> 0.5174 14 O3 3.6420 3.3809 -0.0154 O.co2 1 <0> -0.6819 15 O4 4.7207 1.5581 -0.0350 O.co2 1 <0> -0.6832 16 H2 -0.9599 1.9055 0.0260 H 1 <0> 0.1229 17 H3 1.1501 3.1686 0.0077 H 1 <0> 0.1337 18 H4 3.3355 -0.5243 -0.0328 H 1 <0> 0.1326 19 H5 1.2130 -1.7663 -0.0192 H 1 <0> 0.1130 20 H6 -0.9886 -1.6108 -1.8240 H 1 <0> 0.4171 21 H7 -0.4368 -2.5290 -0.5721 H 1 <0> 0.4313 22 H8 -2.0530 -2.4432 -0.8811 H 1 <0> 0.4263 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 20 1 19 12 21 1 20 12 22 1 21 13 14 2 22 13 15 1 @MOLECULE ZINC00404255 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2264 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4214 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1424 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5954 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5048 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6568 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4202 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6578 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5837 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3113 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4556 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3065 13 H2 -0.9745 -1.7738 -0.5941 H 1 <0> 0.1159 14 C7 -1.5275 -1.2907 1.4607 C.3 1 <0> -0.1965 15 C8 -3.0382 -1.6177 1.3094 C.3 1 <0> 0.0839 16 H3 -3.1807 -2.6395 0.9576 H 1 <0> 0.0862 17 C9 -3.4881 -0.6003 0.2389 C.3 1 <0> 0.0900 18 H4 -3.9497 0.2623 0.7194 H 1 <0> 0.1100 19 O2 -2.3214 -0.1886 -0.4857 O.3 1 <0> -0.3526 20 C10 -4.4864 -1.2585 -0.7156 C.3 1 <0> 0.0701 21 O3 -4.9857 -0.2812 -1.6308 O.3 1 <0> -0.5628 22 O4 -3.7304 -1.4053 2.5414 O.3 1 <0> -0.5485 23 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8179 24 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2226 25 H6 -0.9648 -2.1698 1.7748 H 1 <0> 0.1035 26 H7 -1.3724 -0.4605 2.1496 H 1 <0> 0.1009 27 H8 -3.9887 -2.0544 -1.2697 H 1 <0> 0.0534 28 H9 -5.3144 -1.6770 -0.1434 H 1 <0> 0.0665 29 H10 -5.6253 -0.6289 -2.2672 H 1 <0> 0.3842 30 H11 -3.4206 -1.9633 3.2679 H 1 <0> 0.3908 31 H12 4.7979 -2.9845 -0.0598 H 1 <0> 0.4182 32 H13 3.2805 -3.7056 -0.0492 H 1 <0> 0.4291 @BOND 1 1 11 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 23 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC12358719 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1524 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0612 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3522 4 C3 0.7759 -1.7987 -1.3348 C.2 1 <0> 0.5136 5 O2 0.3121 -2.5499 -0.4998 O.2 1 <0> -0.5155 6 C4 1.4531 -2.3464 -2.5237 C.ar 1 <0> -0.1953 7 C5 1.9925 -1.4832 -3.4828 C.ar 1 <0> -0.0081 8 C6 2.6223 -1.9960 -4.5875 C.ar 1 <0> -0.2156 9 C7 2.7248 -3.3744 -4.7552 C.ar 1 <0> 0.2547 10 C8 2.1889 -4.2366 -3.8023 C.ar 1 <0> -0.2138 11 C9 1.5629 -3.7304 -2.6924 C.ar 1 <0> -0.0006 12 N1 3.3632 -3.8910 -5.8769 N.pl3 1 <0> -0.8644 13 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0666 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0667 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0798 16 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0674 17 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0675 18 H6 1.9127 -0.4139 -3.3537 H 1 <0> 0.1374 19 H7 3.0391 -1.3300 -5.3285 H 1 <0> 0.1296 20 H8 2.2701 -5.3053 -3.9354 H 1 <0> 0.1308 21 H9 1.1513 -4.3997 -1.9514 H 1 <0> 0.1369 22 H10 3.7367 -3.2913 -6.5416 H 1 <0> 0.4029 23 H11 3.4352 -4.8511 -5.9948 H 1 <0> 0.4029 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 12 1 19 10 11 ar 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 @MOLECULE ZINC00404256 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2251 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4208 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1431 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5958 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5050 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6569 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4203 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6586 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5834 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3136 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4544 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3060 13 H2 -0.9755 -1.7741 -0.5939 H 1 <0> 0.1136 14 C7 -1.5302 -1.2872 1.4560 C.3 1 <0> -0.1940 15 C8 -3.0750 -1.3152 1.4617 C.3 1 <0> 0.0818 16 H3 -3.4675 -0.5864 2.1709 H 1 <0> 0.0840 17 C9 -3.4628 -0.9280 0.0174 C.3 1 <0> 0.0885 18 H4 -3.6249 -1.8221 -0.5846 H 1 <0> 0.0986 19 O2 -2.3294 -0.1850 -0.4847 O.3 1 <0> -0.3520 20 C10 -4.7182 -0.0535 0.0192 C.3 1 <0> 0.0854 21 O3 -5.1265 0.1966 -1.3272 O.3 1 <0> -0.5653 22 O4 -3.5509 -2.6252 1.7768 O.3 1 <0> -0.5536 23 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8173 24 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2224 25 H6 -1.1295 -2.2733 1.6911 H 1 <0> 0.1044 26 H7 -1.1590 -0.5447 2.1624 H 1 <0> 0.0937 27 H8 -5.5183 -0.5675 0.5519 H 1 <0> 0.0709 28 H9 -4.5011 0.8928 0.5147 H 1 <0> 0.0594 29 H10 -5.9184 0.7463 -1.4024 H 1 <0> 0.3863 30 H11 -3.2844 -2.9408 2.6511 H 1 <0> 0.3895 31 H12 4.7979 -2.9845 -0.0598 H 1 <0> 0.4182 32 H13 3.2805 -3.7056 -0.0492 H 1 <0> 0.4296 @BOND 1 1 11 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 23 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC00404257 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2244 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4218 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1433 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5955 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5054 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6570 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4200 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6574 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5830 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3120 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4562 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3098 13 H2 -0.9745 -1.7738 -0.5941 H 1 <0> 0.1159 14 C7 -1.5275 -1.2907 1.4607 C.3 1 <0> -0.1938 15 C8 -3.0382 -1.6177 1.3094 C.3 1 <0> 0.0805 16 H3 -3.5668 -1.4522 2.2482 H 1 <0> 0.0938 17 C9 -3.4881 -0.6003 0.2389 C.3 1 <0> 0.0947 18 H4 -3.9497 0.2623 0.7194 H 1 <0> 0.1093 19 O2 -2.3214 -0.1886 -0.4857 O.3 1 <0> -0.3572 20 C10 -4.4864 -1.2585 -0.7156 C.3 1 <0> 0.0764 21 O3 -4.9857 -0.2812 -1.6308 O.3 1 <0> -0.5698 22 O4 -3.2251 -2.9588 0.8527 O.3 1 <0> -0.5534 23 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8179 24 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2223 25 H6 -0.9648 -2.1698 1.7748 H 1 <0> 0.1041 26 H7 -1.3724 -0.4605 2.1496 H 1 <0> 0.0995 27 H8 -3.9887 -2.0544 -1.2697 H 1 <0> 0.0609 28 H9 -5.3144 -1.6770 -0.1434 H 1 <0> 0.0632 29 H10 -5.6253 -0.6289 -2.2672 H 1 <0> 0.3830 30 H11 -2.8781 -3.6313 1.4548 H 1 <0> 0.3888 31 H12 4.7979 -2.9845 -0.0598 H 1 <0> 0.4180 32 H13 3.2805 -3.7056 -0.0492 H 1 <0> 0.4292 @BOND 1 1 11 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 23 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC03845021 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3764 0.0096 C.ar 1 <0> -0.1658 2 C2 1.1655 2.0897 0.0022 C.ar 1 <0> -0.0927 3 C3 2.3916 1.4173 -0.0137 C.ar 1 <0> -0.1627 4 C4 2.4184 0.0234 -0.0214 C.ar 1 <0> -0.0448 5 C5 1.2206 -0.6901 -0.0133 C.ar 1 <0> -0.1627 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0927 7 C7 1.2386 -2.1656 -0.0219 C.2 1 <0> 0.5260 8 O1 2.3050 -2.7640 -0.0362 O.co2 1 <0> -0.6913 9 O2 0.1872 -2.7899 -0.0149 O.co2 1 <0> -0.7046 10 C8 3.6540 2.1814 -0.0226 C.2 1 <0> 0.5260 11 O3 3.6288 3.4040 -0.0162 O.co2 1 <0> -0.7046 12 O4 4.7253 1.5919 -0.0364 O.co2 1 <0> -0.6913 13 H1 -0.9606 1.9009 0.0260 H 1 <0> 0.1033 14 H2 1.1432 3.1694 0.0082 H 1 <0> 0.1146 15 H3 3.3624 -0.5011 -0.0340 H 1 <0> 0.1287 16 H4 -0.9265 -0.5555 0.0083 H 1 <0> 0.1145 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC08383206 21 21 0 0 0 SMALL USER_CHARGES 3-(4-hydroxyphenyl)propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1049 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1425 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.0818 4 C4 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1425 5 C5 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.1049 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.0710 7 C7 1.2256 -2.1871 -0.0209 C.3 1 <0> -0.0658 8 C8 1.2174 -2.6898 -1.4659 C.3 1 <0> -0.1504 9 C9 1.2349 -4.1966 -1.4737 C.2 1 <0> 0.4590 10 O1 1.2521 -4.8060 -0.4305 O.co2 1 <0> -0.6414 11 O2 1.1601 3.4449 0.0090 O.3 1 <0> -0.5018 12 H1 -0.9260 -0.5563 0.0083 H 1 <0> 0.1266 13 H2 -0.9589 1.9049 0.0169 H 1 <0> 0.1240 14 H3 3.3144 1.9547 -0.0183 H 1 <0> 0.1240 15 H4 3.3387 -0.5065 -0.0325 H 1 <0> 0.1267 16 H5 2.1247 -2.5426 0.4824 H 1 <0> 0.0729 17 H6 0.3449 -2.5634 0.4997 H 1 <0> 0.0729 18 H7 0.3183 -2.3343 -1.9692 H 1 <0> 0.0645 19 H8 2.0981 -2.3135 -1.9865 H 1 <0> 0.0645 20 H9 1.1638 3.8337 0.8944 H 1 <0> 0.3836 21 O3 1.2314 -4.8619 -2.6395 O.co2 1 <0> -0.7753 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 21 1 21 11 20 1 @MOLECULE ZINC00066104 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1735 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5081 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5457 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.7341 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1211 6 C4 0.0131 -2.6387 -2.6221 C.3 1 <0> -0.0521 7 C5 0.0335 -4.1455 -2.6304 C.2 1 <0> -0.1747 8 C6 1.1190 -4.9286 -2.7331 C.2 1 <0> 0.0674 9 N2 0.7490 -6.2453 -2.7044 N.pl3 1 <0> -0.5936 10 H1 1.3590 -6.9971 -2.7631 H 1 <0> 0.4185 11 C7 -0.6208 -6.3441 -2.5790 C.ar 1 <0> 0.0883 12 C8 -1.1268 -5.0331 -2.5214 C.ar 1 <0> -0.0845 13 C9 -2.5005 -4.8203 -2.3882 C.ar 1 <0> -0.0980 14 C10 -3.3540 -5.9029 -2.3104 C.ar 1 <0> 0.0791 15 C11 -2.8496 -7.1995 -2.3642 C.ar 1 <0> -0.1209 16 C12 -1.4974 -7.4210 -2.5032 C.ar 1 <0> -0.1122 17 O2 -4.6926 -5.7019 -2.1801 O.3 1 <0> -0.4975 18 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0937 19 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0799 20 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0935 21 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4010 22 H6 0.9196 -2.4904 -0.6735 H 1 <0> 0.0673 23 H7 -0.8601 -2.5146 -0.6566 H 1 <0> 0.0687 24 H8 -0.8866 -2.2847 -3.1255 H 1 <0> 0.0770 25 H9 0.8931 -2.2605 -3.1423 H 1 <0> 0.0773 26 H10 2.1342 -4.5718 -2.8253 H 1 <0> 0.1725 27 H11 -2.8929 -3.8150 -2.3459 H 1 <0> 0.1278 28 H12 -3.5257 -8.0394 -2.3022 H 1 <0> 0.1327 29 H13 -1.1168 -8.4309 -2.5425 H 1 <0> 0.1257 30 H14 -5.1648 -5.6399 -3.0217 H 1 <0> 0.3872 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 21 1 9 5 6 1 10 5 22 1 11 5 23 1 12 6 7 1 13 6 24 1 14 6 25 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 26 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 28 1 30 16 29 1 31 17 30 1 @MOLECULE ZINC00404323 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3790 0.0096 C.ar 1 <0> -0.1548 2 C2 1.1696 2.0903 0.0021 C.ar 1 <0> -0.0830 3 C3 2.3802 1.4186 -0.0131 C.ar 1 <0> 0.0273 4 C4 2.4007 0.0252 -0.0208 C.ar 1 <0> 0.2080 5 C5 1.2080 -0.6823 -0.0132 C.ar 1 <0> -0.1817 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0080 7 Cl1 -1.4904 -0.8907 0.0115 Cl 1 <0> -0.0657 8 N1 3.6218 -0.6584 -0.0366 N.pl3 1 <0> -0.8674 9 O1 3.5473 2.1173 -0.0209 O.3 1 <0> -0.4908 10 H1 -0.9599 1.9048 0.0260 H 1 <0> 0.1358 11 H2 1.1516 3.1701 0.0077 H 1 <0> 0.1387 12 H3 1.2204 -1.7622 -0.0195 H 1 <0> 0.1357 13 H4 4.4553 -0.1623 -0.0422 H 1 <0> 0.4049 14 H5 3.6346 -1.6283 -0.0419 H 1 <0> 0.4017 15 H6 3.8934 2.3149 0.8602 H 1 <0> 0.3834 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 8 13 1 14 8 14 1 15 9 15 1 @MOLECULE ZINC00901612 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1209 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1120 3 C3 0.7511 -0.6719 -1.1918 C.3 1 <0> -0.1680 4 C4 1.0701 -2.0806 -0.7120 C.2 1 <0> 0.3681 5 O1 1.6573 -2.9461 -1.3157 O.2 1 <0> -0.4286 6 C5 0.4853 -2.1640 0.7055 C.3 1 <0> -0.1418 7 H1 0.8749 -2.9626 1.3369 H 1 <0> 0.1295 8 C6 0.7266 -0.6971 1.2101 C.3 1 <0> -0.0531 9 C7 2.2144 -0.3450 1.2694 C.3 1 <0> -0.1414 10 C8 0.0225 -0.4214 2.5402 C.3 1 <0> -0.1435 11 C9 -1.0590 -2.1551 0.4881 C.3 1 <0> -0.1678 12 C10 -1.3679 -0.6962 0.0527 C.2 1 <0> 0.3690 13 O2 -2.4434 -0.2150 -0.2119 O.2 1 <0> -0.4237 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0707 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0683 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0682 17 H5 0.1080 -0.7071 -2.0712 H 1 <0> 0.1024 18 H6 1.6701 -0.1296 -1.4142 H 1 <0> 0.1159 19 H7 2.3284 0.7335 1.3792 H 1 <0> 0.0698 20 H8 2.6730 -0.8474 2.1211 H 1 <0> 0.0683 21 H9 2.7016 -0.6701 0.3502 H 1 <0> 0.0574 22 H10 -0.9990 -0.7991 2.4957 H 1 <0> 0.0592 23 H11 0.5599 -0.9211 3.3462 H 1 <0> 0.0694 24 H12 0.0050 0.6525 2.7262 H 1 <0> 0.0680 25 H13 -1.3380 -2.8747 -0.2815 H 1 <0> 0.1038 26 H14 -1.5750 -2.3780 1.4221 H 1 <0> 0.1128 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 8 1 15 6 11 1 16 8 9 1 17 8 10 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 13 2 @MOLECULE ZINC12358714 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3921 0.0097 C.ar 1 <0> -0.1062 2 C2 1.1674 2.0975 0.0022 C.ar 1 <0> -0.1062 3 C3 2.3859 1.4159 -0.0131 C.ar 1 <0> -0.1482 4 C4 2.4049 0.0197 -0.0202 C.ar 1 <0> -0.1062 5 C5 1.2207 -0.6857 -0.0118 C.ar 1 <0> -0.1063 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1482 7 C7 -1.2683 -0.7608 0.0105 C.2 1 <0> 0.5260 8 O1 -2.3351 -0.1640 0.0243 O.co2 1 <0> -0.6988 9 O2 -1.2517 -1.9831 0.0038 O.co2 1 <0> -0.6987 10 C8 3.6563 2.1726 -0.0221 C.2 1 <0> 0.5259 11 O3 3.6397 3.3949 -0.0162 O.co2 1 <0> -0.6987 12 O4 4.7232 1.5758 -0.0355 O.co2 1 <0> -0.6988 13 H1 -0.9593 1.9193 0.0260 H 1 <0> 0.1161 14 H2 1.1527 3.1774 0.0077 H 1 <0> 0.1161 15 H3 3.3474 -0.5075 -0.0328 H 1 <0> 0.1161 16 H4 1.2353 -1.7656 -0.0181 H 1 <0> 0.1161 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC00901614 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1209 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1120 3 C3 -1.3880 -0.7078 0.0705 C.3 1 <0> -0.1680 4 C4 -1.0871 -2.1169 0.5610 C.2 1 <0> 0.3681 5 O1 -1.8774 -3.0057 0.7697 O.2 1 <0> -0.4286 6 C5 0.4382 -2.1648 0.7333 C.3 1 <0> -0.1418 7 H1 0.8225 -2.9634 1.3678 H 1 <0> 0.1295 8 C6 0.7266 -0.6971 1.2101 C.3 1 <0> -0.0531 9 C7 0.0510 -0.3813 2.5460 C.3 1 <0> -0.1414 10 C8 2.2240 -0.3844 1.2410 C.3 1 <0> -0.1436 11 C9 0.9938 -2.1206 -0.7233 C.3 1 <0> -0.1677 12 C10 0.7256 -0.6610 -1.1827 C.2 1 <0> 0.3690 13 O2 1.0010 -0.1573 -2.2451 O.2 1 <0> -0.4237 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0682 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0683 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0707 17 H5 -2.0401 -0.1920 0.7752 H 1 <0> 0.1159 18 H6 -1.8461 -0.7399 -0.9181 H 1 <0> 0.1024 19 H7 -0.9808 -0.7320 2.5232 H 1 <0> 0.0574 20 H8 0.5874 -0.8825 3.3518 H 1 <0> 0.0682 21 H9 0.0652 0.6954 2.7148 H 1 <0> 0.0698 22 H10 2.3686 0.6922 1.3315 H 1 <0> 0.0680 23 H11 2.6823 -0.8854 2.0937 H 1 <0> 0.0694 24 H12 2.6880 -0.7371 0.3199 H 1 <0> 0.0592 25 H13 2.0660 -2.3168 -0.7265 H 1 <0> 0.1128 26 H14 0.4729 -2.8443 -1.3502 H 1 <0> 0.1038 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 8 1 15 6 11 1 16 8 9 1 17 8 10 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 13 2 @MOLECULE ZINC00404328 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0986 3 C3 0.0057 -0.6888 -1.1980 C.ar 1 <0> -0.0973 4 C4 0.0244 -2.0721 -1.2062 C.ar 1 <0> -0.0404 5 C5 0.0395 -2.7727 -0.0128 C.ar 1 <0> -0.1005 6 C6 0.0359 -2.0917 1.1889 C.ar 1 <0> -0.1289 7 C7 0.0230 -0.7044 1.1990 C.ar 1 <0> 0.1078 8 O1 0.0255 -0.0325 2.3806 O.3 1 <0> -0.4926 9 Cl1 0.0284 -2.9301 -2.7153 Cl 1 <0> -0.0651 10 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0766 11 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0698 12 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0714 13 H4 -0.0064 -0.1437 -2.1304 H 1 <0> 0.1382 14 H5 0.0538 -3.8525 -0.0212 H 1 <0> 0.1385 15 H6 0.0473 -2.6389 2.1200 H 1 <0> 0.1394 16 H7 -0.8570 0.1502 2.7310 H 1 <0> 0.3923 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 9 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 15 1 15 7 8 1 16 8 16 1 @MOLECULE ZINC00404329 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.0897 2 C2 1.1696 2.0865 0.0021 C.ar 1 <0> -0.1419 3 C3 2.3806 1.4102 -0.0131 C.ar 1 <0> 0.1192 4 C4 2.3980 0.0230 -0.0208 C.ar 1 <0> -0.1398 5 C5 1.2088 -0.6818 -0.0132 C.ar 1 <0> -0.0194 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1205 7 Cl1 1.2289 -2.4176 -0.0233 Cl 1 <0> -0.0621 8 O1 3.5483 2.1054 -0.0210 O.3 1 <0> -0.4945 9 H1 -0.9594 1.9046 0.0260 H 1 <0> 0.1389 10 H2 1.1539 3.1664 0.0077 H 1 <0> 0.1364 11 H3 3.3396 -0.5058 -0.0330 H 1 <0> 0.1402 12 H4 -0.9263 -0.5559 0.0079 H 1 <0> 0.1376 13 H5 3.8948 2.3021 0.8601 H 1 <0> 0.3956 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 8 13 1 @MOLECULE ZINC04026419 50 53 0 0 0 SMALL USER_CHARGES 4-chloro-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.2551 -1.6267 -2.6482 C.3 1 <0> -0.1363 2 C2 -0.6939 -2.4073 -1.4580 C.3 1 <0> -0.0488 3 C3 -1.4882 -2.0797 -0.2082 C.3 1 <0> -0.1023 4 C4 -1.4745 -0.5508 -0.0506 C.3 1 <0> -0.1242 5 C5 -0.0524 -0.0045 0.0274 C.3 1 <0> -0.0581 6 H1 0.4190 -0.3609 0.9433 H 1 <0> 0.0764 7 C6 0.7998 -0.4611 -1.1672 C.3 1 <0> -0.0796 8 H2 0.3757 -0.0705 -2.0922 H 1 <0> 0.0923 9 C7 0.7743 -1.9785 -1.1928 C.3 1 <0> -0.0830 10 H3 1.1267 -2.3901 -0.2470 H 1 <0> 0.0780 11 C8 1.5067 -2.6367 -2.3675 C.3 1 <0> -0.1136 12 C9 0.8323 -4.0326 -2.4602 C.3 1 <0> -0.1513 13 C10 -0.5691 -3.8844 -1.8171 C.3 1 <0> 0.1373 14 C11 -0.6681 -4.7465 -0.5570 C.3 1 <0> -0.1758 15 O1 -1.5845 -4.2541 -2.7522 O.3 1 <0> -0.5540 16 C12 2.2375 0.0313 -0.9888 C.3 1 <0> -0.1110 17 C13 2.2637 1.5629 -1.0060 C.3 1 <0> -0.1059 18 C14 1.3024 2.0641 0.0554 C.2 1 <0> -0.0159 19 C15 1.7351 2.9419 0.9511 C.2 1 <0> -0.1524 20 C16 0.8416 3.4263 2.0159 C.2 1 <0> 0.4158 21 O2 1.2243 4.2554 2.8200 O.2 1 <0> -0.4359 22 C17 -0.5260 2.8849 2.0856 C.2 1 <0> -0.2093 23 C18 -0.9376 2.0139 1.1778 C.2 1 <0> -0.0658 24 C19 -0.0981 1.5266 0.0472 C.3 1 <0> -0.0059 25 C20 -0.7700 1.9901 -1.2469 C.3 1 <0> -0.1464 26 Cl1 3.3682 3.5247 0.8662 Cl 1 <0> -0.0463 27 H4 -1.2482 -0.5610 -2.4196 H 1 <0> 0.0603 28 H5 -0.6395 -1.8136 -3.5281 H 1 <0> 0.0550 29 H6 -2.2775 -1.9495 -2.8448 H 1 <0> 0.0614 30 H7 -1.0236 -2.5467 0.6602 H 1 <0> 0.0661 31 H8 -2.5138 -2.4328 -0.3153 H 1 <0> 0.0693 32 H9 -2.0089 -0.2826 0.8607 H 1 <0> 0.0665 33 H10 -1.9814 -0.1019 -0.9049 H 1 <0> 0.0777 34 H11 1.3495 -2.0708 -3.2857 H 1 <0> 0.0713 35 H12 2.5705 -2.7360 -2.1518 H 1 <0> 0.0671 36 H13 0.7354 -4.3327 -3.5035 H 1 <0> 0.0722 37 H14 1.4197 -4.7690 -1.9116 H 1 <0> 0.0685 38 H15 -1.6313 -4.5771 -0.0757 H 1 <0> 0.0657 39 H16 -0.5775 -5.7983 -0.8284 H 1 <0> 0.0565 40 H17 0.1339 -4.4782 0.1307 H 1 <0> 0.0662 41 H18 -1.5551 -5.1834 -3.0178 H 1 <0> 0.3736 42 H19 2.6283 -0.3275 -0.0367 H 1 <0> 0.0676 43 H20 2.8554 -0.3513 -1.8012 H 1 <0> 0.0769 44 H21 3.2712 1.9161 -0.7862 H 1 <0> 0.0914 45 H22 1.9525 1.9252 -1.9858 H 1 <0> 0.0908 46 H23 -1.1920 3.1978 2.8762 H 1 <0> 0.1477 47 H24 -1.9447 1.6329 1.2616 H 1 <0> 0.1349 48 H25 -1.7794 1.5819 -1.2985 H 1 <0> 0.0772 49 H26 -0.8172 3.0790 -1.2620 H 1 <0> 0.0633 50 H27 -0.1921 1.6396 -2.1021 H 1 <0> 0.0749 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 14 38 1 31 14 39 1 32 14 40 1 33 15 41 1 34 16 17 1 35 16 42 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 24 1 41 18 19 2 42 19 20 1 43 19 26 1 44 20 21 2 45 20 22 1 46 22 23 2 47 22 46 1 48 23 24 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC00066039 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3734 0.0096 C.ar 1 <0> -0.1307 2 C2 1.1715 2.0887 0.0021 C.ar 1 <0> -0.0444 3 C3 2.3832 1.4333 -0.0129 C.ar 1 <0> -0.1365 4 C4 2.4235 0.0420 -0.0208 C.ar 1 <0> 0.1617 5 C5 1.2202 -0.6809 -0.0132 C.ar 1 <0> -0.1308 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0402 7 C7 1.5904 -2.1045 -0.0248 C.ar 1 <0> 0.0046 8 C8 0.8771 -3.3028 -0.0254 C.ar 1 <0> -0.0656 9 C9 1.5770 -4.4906 -0.0396 C.ar 1 <0> 0.0770 10 N1 2.8983 -4.5024 -0.0520 N.ar 1 <0> -0.4204 11 C10 3.6150 -3.3976 -0.0516 C.ar 1 <0> 0.1179 12 C11 2.9951 -2.1535 -0.0387 C.ar 1 <0> 0.1187 13 N2 3.4741 -0.8575 -0.0360 N.pl3 1 <0> -0.5844 14 H1 4.4129 -0.6134 -0.0440 H 1 <0> 0.4367 15 H2 -0.9603 1.8984 0.0259 H 1 <0> 0.1455 16 H3 1.1466 3.1684 0.0077 H 1 <0> 0.1480 17 H4 3.3028 1.9996 -0.0190 H 1 <0> 0.1416 18 H5 -0.9250 -0.5581 0.0082 H 1 <0> 0.1413 19 H6 -0.2028 -3.3005 -0.0146 H 1 <0> 0.1850 20 H7 1.0369 -5.4259 -0.0402 H 1 <0> 0.2113 21 H8 4.6932 -3.4586 -0.0613 H 1 <0> 0.2081 22 H9 3.3575 -5.3568 -0.0614 H 1 <0> 0.4556 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 22 1 21 11 12 ar 22 11 21 1 23 12 13 1 24 13 14 1 @MOLECULE ZINC04685854 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0845 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5101 3 C2 -1.1889 -0.7120 0.0039 C.2 1 <0> 0.3225 4 C3 -1.1437 -2.1005 -0.0039 C.2 1 <0> -0.1551 5 C4 0.1107 -2.7476 -0.0134 C.2 1 <0> 0.5969 6 O1 0.1765 -3.9638 -0.0207 O.2 1 <0> -0.5124 7 N2 1.2361 -2.0032 -0.0148 N.am 1 <0> -0.6504 8 C5 1.1776 -0.6603 -0.0127 C.2 1 <0> 0.7111 9 O2 2.2126 -0.0219 -0.0196 O.2 1 <0> -0.5325 10 N3 -2.4557 -2.5297 0.0001 N.pl3 1 <0> -0.5173 11 C6 -3.2306 -1.4275 0.0098 C.2 1 <0> 0.2797 12 N4 -2.4766 -0.3579 0.0120 N.2 1 <0> -0.4987 13 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1038 14 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0806 15 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0807 16 H4 -4.3106 -1.4268 0.0144 H 1 <0> 0.2361 17 H5 -2.7618 -3.4502 -0.0040 H 1 <0> 0.4393 18 H6 2.1003 -2.4437 -0.0213 H 1 <0> 0.4412 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 am 6 2 3 1 7 3 12 1 8 3 4 2 9 4 5 1 10 4 10 1 11 5 6 2 12 5 7 am 13 7 8 am 14 7 18 1 15 8 9 2 16 10 11 1 17 10 17 1 18 11 12 2 19 11 16 1 @MOLECULE ZINC03860273 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.0412 2 C2 1.1706 2.0858 0.0021 C.ar 1 <0> -0.1095 3 C3 2.3780 1.4104 -0.0131 C.ar 1 <0> 0.0088 4 C4 2.3961 0.0270 -0.0207 C.ar 1 <0> -0.1095 5 C5 1.2082 -0.6795 -0.0132 C.ar 1 <0> -0.0412 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0487 7 N1 -1.2696 -0.7612 0.0101 N.pl3 1 <0> 0.0310 8 O1 -2.3246 -0.1707 0.0234 O.2 1 <0> -0.1513 9 O2 -1.2535 -1.9700 0.0035 O.3 1 <0> -0.1509 10 Cl1 3.8696 2.2984 -0.0231 Cl 1 <0> -0.0345 11 H1 -0.9592 1.9053 0.0260 H 1 <0> 0.1642 12 H2 1.1558 3.1656 0.0077 H 1 <0> 0.1593 13 H3 3.3383 -0.5007 -0.0329 H 1 <0> 0.1593 14 H4 1.2222 -1.7594 -0.0191 H 1 <0> 0.1642 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC05854976 26 25 0 0 0 SMALL USER_CHARGES 7,8-dioxononanoic acid @ATOM 1 C1 7.4823 9.4030 -0.0189 C.3 1 <0> -0.1914 2 C2 6.0432 8.9561 -0.0075 C.2 1 <0> 0.3193 3 O1 5.1563 9.7760 0.0053 O.2 1 <0> -0.4120 4 C3 5.7151 7.5063 -0.0122 C.2 1 <0> 0.3164 5 O2 6.6020 6.6864 -0.0251 O.2 1 <0> -0.4015 6 C4 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1544 7 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1138 8 C6 2.7554 5.0768 0.0030 C.3 1 <0> -0.1200 9 C7 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0988 10 C8 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 11 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4567 12 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6421 13 H1 7.7916 9.5069 -0.9642 H 1 <0> 0.0918 14 H2 7.5703 10.3579 0.4993 H 1 <0> 0.0918 15 H3 8.0981 8.6580 0.4851 H 1 <0> 0.0950 16 H4 3.8101 7.4151 -0.8111 H 1 <0> 0.0946 17 H5 3.7851 7.4376 0.8959 H 1 <0> 0.1053 18 H6 4.7244 5.1428 0.8746 H 1 <0> 0.0695 19 H7 4.7074 5.1524 -0.9053 H 1 <0> 0.0691 20 H8 2.2476 5.4646 -0.8801 H 1 <0> 0.0589 21 H9 2.2646 5.4550 0.8998 H 1 <0> 0.0593 22 H10 3.2039 3.1603 0.8785 H 1 <0> 0.0603 23 H11 3.1869 3.1698 -0.9014 H 1 <0> 0.0601 24 H12 0.7272 3.4820 -0.8762 H 1 <0> 0.0618 25 H13 0.7441 3.4725 0.9036 H 1 <0> 0.0619 26 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 6 7 1 10 6 16 1 11 6 17 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 26 1 @MOLECULE ZINC04658555 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.2202 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0121 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6386 4 C3 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4948 5 O1 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6872 6 O2 1.6016 3.2490 0.0042 O.co2 1 <0> -0.6713 7 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0815 8 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0815 9 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1320 10 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1320 11 H5 -1.8484 -0.1871 0.8426 H 1 <0> 0.4279 12 H6 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4279 13 H7 -1.3624 -1.5214 0.0069 H 1 <0> 0.4277 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @MOLECULE ZINC03581409 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0295 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0426 3 H1 1.9348 1.6259 0.9019 H 1 <0> 0.0753 4 C3 2.1472 1.4060 -1.2327 C.3 1 <0> 0.1215 5 H2 1.6615 1.7737 -2.1366 H 1 <0> 0.0798 6 C4 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.1010 7 H3 2.6199 -0.4939 -0.3286 H 1 <0> 0.0874 8 C5 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2262 9 H4 0.5834 -1.6601 -1.0883 H 1 <0> 0.1116 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3870 11 O2 -0.0513 -0.1337 -2.3276 O.3 1 <0> -0.5636 12 O3 2.7051 -0.6447 -2.3881 O.3 1 <0> -0.5366 13 O4 3.5097 1.8364 -1.2134 O.3 1 <0> -0.5527 14 O5 1.4026 3.3814 -0.0501 O.3 1 <0> -0.5571 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.1039 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.0732 17 H7 -0.9851 -0.3832 -2.3591 H 1 <0> 0.3872 18 H8 2.7051 -1.6104 -2.4386 H 1 <0> 0.3820 19 H9 3.6189 2.7972 -1.2218 H 1 <0> 0.3873 20 H10 0.9525 3.7954 0.6989 H 1 <0> 0.3883 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC05818638 18 17 0 0 0 SMALL USER_CHARGES 2-methyl-3-oxo-pentanoic acid @ATOM 1 C1 4.5718 5.0562 0.4984 C.3 1 <0> -0.1423 2 C2 3.0648 4.8405 0.6514 C.3 1 <0> -0.1675 3 C3 2.6741 3.5412 -0.0045 C.2 1 <0> 0.3514 4 O1 3.5143 2.8581 -0.5391 O.2 1 <0> -0.4202 5 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.1828 6 H1 0.7847 3.4413 0.8296 H 1 <0> 0.0836 7 C5 0.5222 3.6385 -1.2327 C.3 1 <0> -0.1145 8 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4672 9 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6142 10 H2 4.8544 5.9960 0.9727 H 1 <0> 0.0534 11 H3 5.1066 4.2340 0.9738 H 1 <0> 0.0593 12 H4 4.8280 5.0922 -0.5605 H 1 <0> 0.0568 13 H5 2.5741 5.5948 0.2152 H 1 <0> 0.0822 14 H6 2.8086 4.8045 1.7102 H 1 <0> 0.0889 15 H7 -0.5188 3.3153 -1.2245 H 1 <0> 0.0710 16 H8 0.5644 4.7277 -1.2273 H 1 <0> 0.0454 17 H9 1.0130 3.2604 -2.1295 H 1 <0> 0.0508 18 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7685 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 15 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 18 1 @MOLECULE ZINC03861058 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3749 0.0096 C.ar 1 <0> -0.1373 2 C2 1.1723 2.0869 0.0021 C.ar 1 <0> -0.0828 3 C3 2.3842 1.4293 -0.0134 C.ar 1 <0> -0.1147 4 C4 2.4231 0.0400 -0.0212 C.ar 1 <0> 0.0815 5 C5 1.2189 -0.6775 -0.0131 C.ar 1 <0> -0.1228 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0631 7 C7 1.6027 -2.1020 -0.0251 C.ar 1 <0> -0.1228 8 C8 0.8888 -3.2957 -0.0247 C.ar 1 <0> -0.0631 9 C9 1.5652 -4.4973 -0.0383 C.ar 1 <0> -0.1373 10 C10 2.9509 -4.5156 -0.0519 C.ar 1 <0> -0.0828 11 C11 3.6685 -3.3382 -0.0520 C.ar 1 <0> -0.1146 12 C12 3.0042 -2.1173 -0.0393 C.ar 1 <0> 0.0815 13 O1 3.4475 -0.8409 -0.0365 O.3 1 <0> -0.2010 14 H1 -0.9597 1.9009 0.0259 H 1 <0> 0.1343 15 H2 1.1495 3.1666 0.0080 H 1 <0> 0.1393 16 H3 3.3044 1.9946 -0.0199 H 1 <0> 0.1359 17 H4 -0.9245 -0.5589 0.0079 H 1 <0> 0.1301 18 H5 -0.1911 -3.2815 -0.0133 H 1 <0> 0.1301 19 H6 1.0140 -5.4261 -0.0380 H 1 <0> 0.1343 20 H7 3.4735 -5.4607 -0.0622 H 1 <0> 0.1394 21 H8 4.7481 -3.3646 -0.0623 H 1 <0> 0.1360 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @MOLECULE ZINC12495508 58 58 0 0 0 SMALL USER_CHARGES (Z)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -1.8662 1.1796 -9.6470 C.3 1 <0> -0.1527 2 C2 -2.4190 1.7674 -8.3470 C.3 1 <0> -0.1271 3 C3 -1.7143 1.1188 -7.1539 C.3 1 <0> -0.1189 4 C4 -2.2671 1.7065 -5.8539 C.3 1 <0> -0.1195 5 C5 -1.5624 1.0579 -4.6608 C.3 1 <0> -0.1427 6 C6 -2.1152 1.6457 -3.3608 C.3 1 <0> 0.1355 7 H1 -3.1988 1.5294 -3.3414 H 1 <0> 0.1048 8 C7 -1.5111 0.9216 -2.1853 C.2 1 <0> -0.2014 9 C8 -0.8924 1.5961 -1.2481 C.2 1 <0> -0.1268 10 C9 -0.2883 0.8720 -0.0726 C.3 1 <0> -0.0510 11 H2 -0.4495 -0.2013 -0.1726 H 1 <0> 0.0829 12 C10 1.2221 1.1737 0.0145 C.3 1 <0> 0.1115 13 H3 1.4505 2.1217 -0.4725 H 1 <0> 0.0689 14 C11 1.5044 1.2634 1.5348 C.3 1 <0> -0.1917 15 C12 0.2377 1.9713 2.0765 C.3 1 <0> 0.1100 16 H4 0.0977 1.7463 3.1338 H 1 <0> 0.0599 17 C13 -0.9142 1.3791 1.2385 C.3 1 <0> -0.0674 18 H5 -1.3791 0.5518 1.7747 H 1 <0> 0.0808 19 C14 -1.9541 2.4607 0.9388 C.3 1 <0> -0.0804 20 C15 -2.6454 2.8606 2.2167 C.2 1 <0> -0.1787 21 C16 -2.7139 4.1238 2.5568 C.2 1 <0> -0.1266 22 C17 -2.2616 5.1894 1.5919 C.3 1 <0> -0.0913 23 C18 -3.3801 6.2166 1.4053 C.3 1 <0> -0.0932 24 C19 -2.9209 7.2984 0.4257 C.3 1 <0> -0.1557 25 C20 -4.0226 8.3101 0.2419 C.2 1 <0> 0.4576 26 O1 -5.0678 8.1792 0.8337 O.co2 1 <0> -0.6433 27 O2 0.3287 3.3830 1.8746 O.3 1 <0> -0.5431 28 O3 1.9786 0.1133 -0.5729 O.3 1 <0> -0.5657 29 O4 -1.7837 3.0338 -3.2868 O.3 1 <0> -0.5513 30 H6 -0.7955 1.3745 -9.7075 H 1 <0> 0.0524 31 H7 -2.0411 0.1038 -9.6626 H 1 <0> 0.0516 32 H8 -2.3682 1.6416 -10.4970 H 1 <0> 0.0525 33 H9 -3.4897 1.5724 -8.2866 H 1 <0> 0.0607 34 H10 -2.2441 2.8431 -8.3315 H 1 <0> 0.0625 35 H11 -0.6436 1.3137 -7.2144 H 1 <0> 0.0590 36 H12 -1.8892 0.0430 -7.1695 H 1 <0> 0.0580 37 H13 -3.3378 1.5116 -5.7934 H 1 <0> 0.0614 38 H14 -2.0922 2.7823 -5.8383 H 1 <0> 0.0707 39 H15 -0.4917 1.2529 -4.7212 H 1 <0> 0.0643 40 H16 -1.7373 -0.0178 -4.6763 H 1 <0> 0.0690 41 H17 -1.5883 -0.1533 -2.1155 H 1 <0> 0.1114 42 H18 -0.8152 2.6711 -1.3179 H 1 <0> 0.1235 43 H19 1.6061 0.2685 1.9682 H 1 <0> 0.0816 44 H20 2.3942 1.8628 1.7278 H 1 <0> 0.0718 45 H21 -1.4595 3.3301 0.5058 H 1 <0> 0.0973 46 H22 -2.6894 2.0724 0.2341 H 1 <0> 0.0642 47 H23 -3.0844 2.1058 2.8523 H 1 <0> 0.0953 48 H24 -3.0945 4.4016 3.5285 H 1 <0> 0.0990 49 H25 -1.3752 5.6854 1.9876 H 1 <0> 0.0637 50 H26 -2.0238 4.7326 0.6313 H 1 <0> 0.0716 51 H27 -4.2664 5.7206 1.0096 H 1 <0> 0.0573 52 H28 -3.6178 6.6734 2.3660 H 1 <0> 0.0560 53 H29 -2.0345 7.7943 0.8215 H 1 <0> 0.0602 54 H30 -2.6831 6.8415 -0.5349 H 1 <0> 0.0622 55 H31 1.0720 3.7987 2.3326 H 1 <0> 0.3719 56 H32 2.9354 0.2507 -0.5457 H 1 <0> 0.3761 57 H33 -0.8334 3.2124 -3.2993 H 1 <0> 0.3722 58 O5 -3.8427 9.3566 -0.5792 O.co2 1 <0> -0.7809 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC34065363 57 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6113 1.6983 -4.0711 C.3 1 <0> -0.1506 2 C2 -0.6576 0.2799 -3.4996 C.3 1 <0> -0.1245 3 C3 0.3802 -0.5907 -4.2110 C.3 1 <0> -0.1162 4 C4 0.3339 -2.0092 -3.6395 C.3 1 <0> -0.1150 5 C5 1.3716 -2.8798 -4.3508 C.3 1 <0> -0.0762 6 C6 1.3260 -4.2770 -3.7879 C.ar 1 <0> -0.0458 7 C7 2.1618 -4.6285 -2.7676 C.ar 1 <0> -0.1510 8 C8 2.1270 -5.9164 -2.2406 C.ar 1 <0> 0.0936 9 C9 1.2414 -6.8568 -2.7475 C.ar 1 <0> -0.1350 10 C10 0.3881 -6.5141 -3.7821 C.ar 1 <0> 0.1321 11 C11 0.4224 -5.2113 -4.3081 C.ar 1 <0> -0.1294 12 C12 -0.4816 -4.8333 -5.4022 C.2 1 <0> 0.5379 13 O1 -0.1479 -5.0218 -6.5645 O.co2 1 <0> -0.6810 14 O2 -1.5686 -4.3299 -5.1516 O.co2 1 <0> -0.6856 15 O3 -0.4796 -7.4287 -4.2817 O.3 1 <0> -0.4831 16 C13 1.2091 -8.2495 -2.1728 C.3 1 <0> -0.0493 17 C14 0.2200 -8.3014 -1.0370 C.2 1 <0> -0.1455 18 C15 -0.7485 -9.1834 -1.0516 C.2 1 <0> -0.1335 19 C16 -1.6510 -9.3314 0.1461 C.3 1 <0> -0.1133 20 C17 -0.9599 -10.0503 -2.2661 C.3 1 <0> -0.0905 21 C18 -0.2092 -11.3713 -2.0867 C.3 1 <0> -0.0861 22 C19 -0.4206 -12.2381 -3.3012 C.2 1 <0> -0.1573 23 C20 -0.8648 -13.4627 -3.1626 C.2 1 <0> -0.1451 24 C21 -1.0344 -14.0514 -1.7857 C.3 1 <0> -0.1166 25 C22 -1.2061 -14.2828 -4.3800 C.3 1 <0> -0.1159 26 O4 2.9631 -6.2540 -1.2268 O.3 1 <0> -0.4947 27 H1 0.3824 2.1194 -3.9183 H 1 <0> 0.0498 28 H2 -0.8327 1.6676 -5.1380 H 1 <0> 0.0535 29 H3 -1.3506 2.3186 -3.5643 H 1 <0> 0.0490 30 H4 -0.4362 0.3106 -2.4328 H 1 <0> 0.0565 31 H5 -1.6513 -0.1412 -3.6525 H 1 <0> 0.0639 32 H6 0.1587 -0.6215 -5.2778 H 1 <0> 0.0628 33 H7 1.3739 -0.1697 -4.0581 H 1 <0> 0.0542 34 H8 0.5553 -1.9785 -2.5726 H 1 <0> 0.0521 35 H9 -0.6598 -2.4303 -3.7923 H 1 <0> 0.0835 36 H10 1.1502 -2.9105 -5.4177 H 1 <0> 0.0791 37 H11 2.3653 -2.4587 -4.1980 H 1 <0> 0.0621 38 H12 2.8546 -3.9031 -2.3671 H 1 <0> 0.1209 39 H13 -1.3397 -7.4374 -3.8398 H 1 <0> 0.3815 40 H14 0.9100 -8.9554 -2.9476 H 1 <0> 0.0890 41 H15 2.2002 -8.5133 -1.8038 H 1 <0> 0.0821 42 H16 0.3095 -7.6113 -0.2110 H 1 <0> 0.1036 43 H17 -2.5050 -8.6619 0.0424 H 1 <0> 0.0637 44 H18 -2.0024 -10.3611 0.2113 H 1 <0> 0.0599 45 H19 -1.0985 -9.0780 1.0509 H 1 <0> 0.0584 46 H20 -2.0243 -10.2509 -2.3884 H 1 <0> 0.0664 47 H21 -0.5833 -9.5354 -3.1499 H 1 <0> 0.0899 48 H22 0.8552 -11.1707 -1.9644 H 1 <0> 0.0689 49 H23 -0.5858 -11.8861 -1.2028 H 1 <0> 0.0685 50 H24 -0.2060 -11.8498 -4.2858 H 1 <0> 0.1102 51 H25 -2.0031 -13.7573 -1.3816 H 1 <0> 0.0633 52 H26 -0.9809 -15.1384 -1.8462 H 1 <0> 0.0577 53 H27 -0.2420 -13.6844 -1.1335 H 1 <0> 0.0644 54 H28 -0.3192 -14.3934 -5.0039 H 1 <0> 0.0627 55 H29 -1.5563 -15.2669 -4.0686 H 1 <0> 0.0575 56 H30 -1.9896 -13.7812 -4.9479 H 1 <0> 0.0646 57 H31 2.5973 -6.0951 -0.3459 H 1 <0> 0.3779 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 11 ar 18 6 7 ar 19 7 8 ar 20 7 38 1 21 8 9 ar 22 8 26 1 23 9 10 ar 24 9 16 1 25 10 11 ar 26 10 15 1 27 11 12 1 28 12 13 2 29 12 14 1 30 15 39 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 2 35 17 42 1 36 18 19 1 37 18 20 1 38 19 43 1 39 19 44 1 40 19 45 1 41 20 21 1 42 20 46 1 43 20 47 1 44 21 22 1 45 21 48 1 46 21 49 1 47 22 23 2 48 22 50 1 49 23 24 1 50 23 25 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 54 1 55 25 55 1 56 25 56 1 57 26 57 1 @MOLECULE ZINC34800312 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0449 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1296 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.1384 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0853 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.0686 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0443 7 N1 -1.2704 -0.7598 0.0106 N.pl3 1 <0> 0.0328 8 O1 -2.3247 -0.1683 0.0242 O.2 1 <0> -0.1503 9 O2 -1.2556 -1.9687 0.0039 O.3 1 <0> -0.1530 10 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4744 11 O4 3.5476 2.1128 -0.0209 O.3 1 <0> -0.4792 12 H1 -0.9598 1.9038 0.0259 H 1 <0> 0.1628 13 H2 1.1521 3.1684 0.0077 H 1 <0> 0.1604 14 H3 1.2190 -1.7621 -0.0193 H 1 <0> 0.1649 15 H4 3.9367 -0.8389 0.8430 H 1 <0> 0.3974 16 H5 3.8939 2.3101 0.8602 H 1 <0> 0.4023 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 15 1 16 11 16 1 @MOLECULE ZINC18217717 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0944 2 C2 1.1683 2.0939 0.0021 C.ar 1 <0> -0.1163 3 C3 2.3774 1.4301 -0.0130 C.ar 1 <0> -0.0732 4 C4 2.4037 0.0340 -0.0208 C.ar 1 <0> -0.0598 5 C5 1.2041 -0.6806 -0.0131 C.ar 1 <0> -0.0972 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1175 7 C7 3.6948 -0.6837 -0.0374 C.2 1 <0> 0.2523 8 C8 4.9307 -0.1091 -0.0407 C.2 1 <0> -0.3238 9 C9 5.8905 -1.1406 -0.0582 C.2 1 <0> 0.5391 10 O1 7.1000 -0.9936 -0.0652 O.2 1 <0> -0.5149 11 N1 5.2355 -2.3185 -0.0652 N.am 1 <0> -0.3556 12 N2 3.8607 -2.0494 -0.0464 N.pl3 1 <0> -0.4980 13 H1 3.1504 -2.7100 -0.0429 H 1 <0> 0.4456 14 C10 5.8247 -3.5865 -0.0828 C.ar 1 <0> 0.2233 15 C11 5.0279 -4.7241 -0.0946 C.ar 1 <0> -0.1641 16 C12 5.6130 -5.9750 -0.1119 C.ar 1 <0> -0.0181 17 C13 6.9905 -6.0956 -0.1174 C.ar 1 <0> -0.0751 18 C14 7.7867 -4.9651 -0.1052 C.ar 1 <0> -0.0152 19 C15 7.2080 -3.7111 -0.0942 C.ar 1 <0> -0.1430 20 N3 7.6142 -7.4379 -0.1360 N.pl3 1 <0> 0.0365 21 O2 6.9194 -8.4273 -0.1462 O.2 1 <0> -0.1598 22 O3 8.8185 -7.5449 -0.1408 O.3 1 <0> -0.1556 23 H2 -0.9605 1.9042 0.0260 H 1 <0> 0.1312 24 H3 1.1465 3.1737 0.0078 H 1 <0> 0.1353 25 H4 3.3016 1.9889 -0.0192 H 1 <0> 0.1377 26 H5 1.2173 -1.7605 -0.0194 H 1 <0> 0.1215 27 H6 -0.9265 -0.5555 0.0079 H 1 <0> 0.1320 28 H7 5.1381 0.9508 -0.0319 H 1 <0> 0.1759 29 H8 3.9519 -4.6306 -0.0900 H 1 <0> 0.1434 30 H9 4.9939 -6.8600 -0.1208 H 1 <0> 0.1620 31 H10 8.8623 -5.0627 -0.1089 H 1 <0> 0.1651 32 H11 7.8303 -2.8285 -0.0899 H 1 <0> 0.1808 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 12 1 14 7 8 2 15 8 9 1 16 8 28 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 14 1 21 12 13 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 29 1 26 16 17 ar 27 16 30 1 28 17 18 ar 29 17 20 1 30 18 19 ar 31 18 31 1 32 19 32 1 33 20 21 2 34 20 22 1 @MOLECULE ZINC00404797 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1046 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1139 3 C3 0.0057 -0.6888 -1.1980 C.ar 1 <0> -0.0746 4 C4 0.0244 -2.0721 -1.2062 C.ar 1 <0> -0.0838 5 C5 0.0395 -2.7727 -0.0128 C.ar 1 <0> -0.0739 6 C6 0.0359 -2.0917 1.1889 C.ar 1 <0> -0.2038 7 C7 0.0230 -0.7044 1.1990 C.ar 1 <0> 0.1450 8 O1 0.0255 -0.0325 2.3806 O.3 1 <0> -0.2734 9 C8 0.0475 -0.8185 3.5738 C.3 1 <0> -0.0098 10 C9 0.0471 0.0917 4.7749 C.2 1 <0> 0.5016 11 O2 0.0296 1.3013 4.6232 O.co2 1 <0> -0.6698 12 O3 0.0642 -0.3816 5.8984 O.co2 1 <0> -0.6863 13 Cl1 0.0284 -2.9301 -2.7153 Cl 1 <0> -0.0871 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0691 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0615 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0806 17 H4 -0.0064 -0.1437 -2.1304 H 1 <0> 0.1340 18 H5 0.0538 -3.8525 -0.0212 H 1 <0> 0.1300 19 H6 0.0473 -2.6389 2.1200 H 1 <0> 0.1373 20 H7 -0.8339 -1.4592 3.6031 H 1 <0> 0.0610 21 H8 0.9459 -1.4356 3.5859 H 1 <0> 0.0611 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 9 1 17 9 10 1 18 9 20 1 19 9 21 1 20 10 11 2 21 10 12 1 @MOLECULE ZINC04658552 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0856 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4796 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6772 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6399 5 N1 1.3598 2.0112 -0.0001 N.4 1 <0> -0.6124 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1272 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1272 8 H3 1.8478 1.6770 0.8173 H 1 <0> 0.4322 9 H4 1.8321 1.6858 -0.8303 H 1 <0> 0.4322 10 H5 1.3461 3.0201 0.0054 H 1 <0> 0.4167 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE ZINC13831818 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4131 0.0098 C.2 1 <0> -0.2924 2 C2 1.1530 2.0832 0.0022 C.2 1 <0> 0.1423 3 O1 2.3210 1.4311 -0.0129 O.3 1 <0> -0.1930 4 C3 2.3885 0.0927 -0.0207 C.2 1 <0> -0.0148 5 C4 1.2651 -0.6579 -0.0136 C.2 1 <0> -0.0350 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4041 7 O2 -1.0373 -0.6461 0.0085 O.2 1 <0> -0.4653 8 O3 1.3407 -2.0167 -0.0221 O.3 1 <0> -0.4448 9 C6 1.1448 3.5901 0.0104 C.3 1 <0> 0.1257 10 O4 1.7232 4.0630 1.2285 O.3 1 <0> -0.5613 11 H1 -0.9550 1.9483 0.0261 H 1 <0> 0.1668 12 H2 3.3534 -0.3923 -0.0333 H 1 <0> 0.2017 13 H3 2.2446 -2.3602 -0.0332 H 1 <0> 0.3963 14 H4 1.7242 3.9612 -0.8350 H 1 <0> 0.0811 15 H5 0.1183 3.9483 -0.0674 H 1 <0> 0.0934 16 H6 1.7509 5.0268 1.3027 H 1 <0> 0.3953 @BOND 1 1 6 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 2 8 4 12 1 9 5 6 1 10 5 8 1 11 6 7 2 12 8 13 1 13 9 10 1 14 9 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC08220981 65 64 0 0 0 SMALL USER_CHARGES (Z)-docos-13-enoic acid @ATOM 1 C1 0.0625 2.5023 -8.6169 C.3 1 <0> -0.1539 2 C2 0.6195 1.7877 -7.3840 C.3 1 <0> -0.1264 3 C3 -0.1205 2.2727 -6.1358 C.3 1 <0> -0.1210 4 C4 0.4365 1.5582 -4.9028 C.3 1 <0> -0.1215 5 C5 -0.3035 2.0432 -3.6546 C.3 1 <0> -0.1200 6 C6 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1212 7 C7 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1132 8 C8 0.0704 1.0991 0.0595 C.3 1 <0> -0.1021 9 C9 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1626 10 C10 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1570 11 C11 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1024 12 C12 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1136 13 C13 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1202 14 C14 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1204 15 C15 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1198 16 C16 1.1656 -5.5496 5.4494 C.3 1 <0> -0.1206 17 C17 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1192 18 C18 1.9541 -7.6433 6.5616 C.3 1 <0> -0.1195 19 C19 2.2108 -9.1394 6.3695 C.3 1 <0> -0.1198 20 C20 2.7426 -9.7371 7.6737 C.3 1 <0> -0.0989 21 C21 2.9993 -11.2331 7.4817 C.3 1 <0> -0.1582 22 C22 3.5231 -11.8219 8.7662 C.2 1 <0> 0.4569 23 O1 3.6754 -11.1172 9.7358 O.co2 1 <0> -0.6426 24 H1 0.5897 2.1567 -9.5062 H 1 <0> 0.0531 25 H2 -1.0002 2.2813 -8.7158 H 1 <0> 0.0531 26 H3 0.2014 3.5778 -8.5072 H 1 <0> 0.0529 27 H4 1.6823 2.0087 -7.2852 H 1 <0> 0.0603 28 H5 0.4807 0.7122 -7.4938 H 1 <0> 0.0606 29 H6 -1.1833 2.0518 -6.2346 H 1 <0> 0.0604 30 H7 0.0183 3.3483 -6.0260 H 1 <0> 0.0601 31 H8 1.4993 1.7791 -4.8040 H 1 <0> 0.0607 32 H9 0.2977 0.4826 -5.0126 H 1 <0> 0.0610 33 H10 -1.3663 1.8222 -3.7534 H 1 <0> 0.0604 34 H11 -0.1647 3.1187 -3.5449 H 1 <0> 0.0601 35 H12 1.3162 1.5496 -2.3228 H 1 <0> 0.0612 36 H13 0.1146 0.2531 -2.5314 H 1 <0> 0.0614 37 H14 -1.5493 1.5927 -1.2723 H 1 <0> 0.0612 38 H15 -0.3477 2.8892 -1.0637 H 1 <0> 0.0603 39 H16 -0.0684 0.0235 -0.0502 H 1 <0> 0.0766 40 H17 1.1332 1.3200 0.1583 H 1 <0> 0.0677 41 H18 -0.7375 2.6344 1.4931 H 1 <0> 0.1064 42 H19 -1.8206 1.0500 2.9228 H 1 <0> 0.1070 43 H20 -1.8742 -1.2605 1.6470 H 1 <0> 0.0678 44 H21 -0.2081 -0.9081 1.1292 H 1 <0> 0.0757 45 H22 0.5196 -0.8659 3.4992 H 1 <0> 0.0614 46 H23 -1.1465 -1.2183 4.0171 H 1 <0> 0.0611 47 H24 -1.0857 -3.3543 2.7591 H 1 <0> 0.0606 48 H25 0.5804 -3.0019 2.2413 H 1 <0> 0.0603 49 H26 1.3081 -2.9596 4.6114 H 1 <0> 0.0603 50 H27 -0.3580 -3.3120 5.1292 H 1 <0> 0.0603 51 H28 -0.2972 -5.4480 3.8712 H 1 <0> 0.0596 52 H29 1.3689 -5.0956 3.3534 H 1 <0> 0.0596 53 H30 2.0966 -5.0534 5.7235 H 1 <0> 0.0599 54 H31 0.4305 -5.4058 6.2413 H 1 <0> 0.0599 55 H32 0.4913 -7.5418 4.9834 H 1 <0> 0.0587 56 H33 2.1574 -7.1894 4.4655 H 1 <0> 0.0587 57 H34 2.8851 -7.1471 6.8356 H 1 <0> 0.0595 58 H35 1.2190 -7.4995 7.3534 H 1 <0> 0.0595 59 H36 1.2798 -9.6355 6.0955 H 1 <0> 0.0553 60 H37 2.9459 -9.2831 5.5777 H 1 <0> 0.0553 61 H38 3.6736 -9.2409 7.9477 H 1 <0> 0.0583 62 H39 2.0075 -9.5933 8.4656 H 1 <0> 0.0583 63 H40 2.0683 -11.7293 7.2076 H 1 <0> 0.0612 64 H41 3.7344 -11.3769 6.6898 H 1 <0> 0.0612 65 O2 3.8204 -13.1291 8.8332 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 2 27 9 41 1 28 10 11 1 29 10 42 1 30 11 12 1 31 11 43 1 32 11 44 1 33 12 13 1 34 12 45 1 35 12 46 1 36 13 14 1 37 13 47 1 38 13 48 1 39 14 15 1 40 14 49 1 41 14 50 1 42 15 16 1 43 15 51 1 44 15 52 1 45 16 17 1 46 16 53 1 47 16 54 1 48 17 18 1 49 17 55 1 50 17 56 1 51 18 19 1 52 18 57 1 53 18 58 1 54 19 20 1 55 19 59 1 56 19 60 1 57 20 21 1 58 20 61 1 59 20 62 1 60 21 22 1 61 21 63 1 62 21 64 1 63 22 23 2 64 22 65 1 @MOLECULE ZINC00409879 23 23 0 0 0 SMALL USER_CHARGES 2-ethoxycarbonylbenzoic acid @ATOM 1 C1 -0.7088 1.6075 1.2666 C.3 1 <0> -0.1480 2 C2 -0.0047 1.0969 0.0079 C.3 1 <0> 0.0616 3 O1 -0.7059 1.5795 -1.1684 O.3 1 <0> -0.3661 4 C3 -0.2104 1.2169 -2.3674 C.2 1 <0> 0.4884 5 O2 0.7801 0.5168 -2.4286 O.2 1 <0> -0.4478 6 C4 -0.8725 1.6712 -3.6089 C.ar 1 <0> -0.1084 7 C5 -2.0780 2.3651 -3.5463 C.ar 1 <0> -0.0752 8 C6 -2.6911 2.7916 -4.7095 C.ar 1 <0> -0.1500 9 C7 -2.1191 2.5251 -5.9409 C.ar 1 <0> -0.0962 10 C8 -0.9254 1.8330 -6.0229 C.ar 1 <0> -0.1078 11 C9 -0.2908 1.3997 -4.8618 C.ar 1 <0> -0.0352 12 C10 0.9858 0.6586 -4.9442 C.2 1 <0> 0.4955 13 O3 1.9593 1.0566 -4.3367 O.co2 1 <0> -0.6015 14 H1 -0.7094 2.6975 1.2657 H 1 <0> 0.0641 15 H2 -1.7361 1.2436 1.2812 H 1 <0> 0.0635 16 H3 -0.1824 1.2452 2.1496 H 1 <0> 0.0752 17 H4 -0.0040 0.0069 0.0087 H 1 <0> 0.0663 18 H5 1.0227 1.4609 -0.0068 H 1 <0> 0.0681 19 H6 -2.5322 2.5734 -2.5888 H 1 <0> 0.1311 20 H7 -3.6244 3.3325 -4.6570 H 1 <0> 0.1232 21 H8 -2.6086 2.8597 -6.8436 H 1 <0> 0.1234 22 H9 -0.4852 1.6280 -6.9876 H 1 <0> 0.1309 23 O4 1.0693 -0.4580 -5.6930 O.co2 1 <0> -0.7550 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 21 1 19 10 11 ar 20 10 22 1 21 11 12 1 22 12 13 2 23 12 23 1 @MOLECULE ZINC00200769 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5020 0.0103 C.3 1 <0> -0.1123 2 C2 1.3230 2.1973 0.0012 C.3 1 <0> -0.0863 3 H1 1.1691 3.2547 0.2162 H 1 <0> 0.0908 4 C3 2.0136 2.0707 -1.3548 C.3 1 <0> -0.1461 5 C4 2.2736 0.6241 -1.6889 C.3 1 <0> 0.1174 6 H2 2.9745 0.6299 -2.5236 H 1 <0> 0.1125 7 C5 2.9752 -0.1199 -0.5609 C.3 1 <0> -0.1826 8 C6 2.3810 0.1286 0.8107 C.3 1 <0> 0.1332 9 C7 2.2590 1.6137 1.0626 C.3 1 <0> -0.1053 10 C8 1.0311 -0.5358 1.0322 C.3 1 <0> -0.1326 11 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1430 12 H3 -0.9814 -0.3612 0.3077 H 1 <0> 0.1118 13 C10 0.3054 -0.5968 -1.3378 C.2 1 <0> 0.5007 14 O1 -0.2360 -1.6314 -1.6484 O.2 1 <0> -0.4820 15 O2 1.1462 -0.0819 -2.1364 O.3 1 <0> -0.3334 16 O3 3.2799 -0.4109 1.7817 O.3 1 <0> -0.5592 17 H4 -0.5606 1.8270 0.8982 H 1 <0> 0.0807 18 H5 -0.5775 1.8365 -0.8636 H 1 <0> 0.0714 19 H6 1.3768 2.5078 -2.1239 H 1 <0> 0.0848 20 H7 2.9613 2.6084 -1.3264 H 1 <0> 0.0953 21 H8 2.9297 -1.1887 -0.7698 H 1 <0> 0.0778 22 H9 4.0223 0.1824 -0.5450 H 1 <0> 0.1021 23 H10 3.2371 2.0906 0.9989 H 1 <0> 0.0812 24 H11 1.8349 1.7633 2.0555 H 1 <0> 0.0776 25 H12 1.1346 -1.6135 0.9064 H 1 <0> 0.0734 26 H13 0.6874 -0.3251 2.0449 H 1 <0> 0.0943 27 H14 3.4345 -1.3610 1.6896 H 1 <0> 0.3778 @BOND 1 1 11 1 2 1 2 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 19 1 10 4 20 1 11 5 6 1 12 5 15 1 13 5 7 1 14 7 8 1 15 7 21 1 16 7 22 1 17 8 9 1 18 8 10 1 19 8 16 1 20 9 23 1 21 9 24 1 22 10 11 1 23 10 25 1 24 10 26 1 25 11 12 1 26 11 13 1 27 13 14 2 28 13 15 1 29 16 27 1 @MOLECULE ZINC13548191 24 26 0 0 0 SMALL USER_CHARGES (1R,2S)-1,2-dihydroacenaphthylene-1,2-diol @ATOM 1 C1 4.7474 1.3728 -0.0371 C.ar 1 <0> -0.1177 2 C2 3.6102 2.1279 -0.0219 C.ar 1 <0> -0.0956 3 C3 2.3657 1.4774 -0.0132 C.ar 1 <0> -0.0522 4 C4 1.1263 2.1383 0.0028 C.ar 1 <0> -0.0956 5 C5 -0.0169 1.3928 0.0097 C.ar 1 <0> -0.1177 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0753 7 C7 1.1859 -0.6758 -0.0130 C.ar 1 <0> -0.0817 8 C8 2.3598 0.0710 -0.0205 C.ar 1 <0> -0.0617 9 C9 3.5269 -0.6854 -0.0362 C.ar 1 <0> -0.0817 10 C10 4.7167 -0.0234 -0.0437 C.ar 1 <0> -0.0753 11 C11 3.1224 -2.1395 -0.0398 C.3 1 <0> 0.1341 12 H1 3.5690 -2.7041 -0.8716 H 1 <0> 0.0773 13 C12 1.5782 -2.1332 -0.0244 C.3 1 <0> 0.1341 14 H2 1.1104 -2.6941 -0.8469 H 1 <0> 0.0773 15 O1 1.0919 -2.7862 1.1500 O.3 1 <0> -0.5765 16 O2 3.6266 -2.7966 1.1247 O.3 1 <0> -0.5765 17 H3 5.7046 1.8729 -0.0439 H 1 <0> 0.1278 18 H4 3.6666 3.2064 -0.0170 H 1 <0> 0.1333 19 H5 1.0788 3.2173 0.0087 H 1 <0> 0.1333 20 H6 -0.9699 1.9008 0.0169 H 1 <0> 0.1278 21 H7 -0.9275 -0.5539 0.0084 H 1 <0> 0.1266 22 H8 5.6416 -0.5809 -0.0550 H 1 <0> 0.1266 23 H9 1.2885 -3.8573 1.3051 H 1 <0> 0.4046 24 H10 3.4243 -3.8661 1.2837 H 1 <0> 0.4046 @BOND 1 1 10 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 13 1 15 7 8 ar 16 8 9 ar 17 9 10 ar 18 9 11 1 19 10 22 1 20 11 12 1 21 11 13 1 22 11 16 1 23 13 14 1 24 13 15 1 25 15 23 1 26 16 24 1 @MOLECULE ZINC05276735 50 53 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 1.5082 2.2461 1.4696 C.3 1 <0> -0.1452 2 C2 1.2090 1.9536 0.0010 C.3 1 <0> -0.0379 3 C3 2.4639 1.4901 -0.6905 C.3 1 <0> -0.1049 4 C4 3.4668 2.6644 -0.7037 C.3 1 <0> -0.1079 5 C5 2.8882 3.8600 -1.4385 C.3 1 <0> -0.0694 6 H1 2.6645 3.5333 -2.4685 H 1 <0> 0.0608 7 C6 1.5609 4.3322 -0.8224 C.3 1 <0> -0.0621 8 H2 1.1209 5.0719 -1.5319 H 1 <0> 0.0662 9 C7 0.6296 3.1706 -0.7517 C.3 1 <0> -0.0757 10 H3 0.3837 2.8574 -1.8012 H 1 <0> 0.0697 11 C8 -0.6994 3.2736 0.0106 C.3 1 <0> -0.0916 12 C9 -1.0776 1.7887 0.0858 C.2 1 <0> -0.1727 13 C10 0.0123 1.0357 0.0095 C.2 1 <0> -0.1572 14 C11 1.8333 5.0665 0.4792 C.3 1 <0> -0.1111 15 C12 2.5648 6.3788 0.1631 C.3 1 <0> -0.1156 16 C13 3.1165 6.3418 -1.2605 C.3 1 <0> -0.0688 17 H4 2.2787 6.4289 -1.9655 H 1 <0> 0.0694 18 C14 3.8574 5.0368 -1.5446 C.3 1 <0> -0.0412 19 C15 4.3914 5.0665 -2.9850 C.3 1 <0> -0.1072 20 C16 5.2902 6.2750 -3.2181 C.3 1 <0> -0.1502 21 C17 4.5248 7.5650 -2.9228 C.3 1 <0> 0.1052 22 H5 3.6687 7.6433 -3.5937 H 1 <0> 0.0524 23 C18 4.0367 7.5456 -1.4739 C.3 1 <0> -0.1093 24 O1 5.3872 8.6880 -3.1201 O.3 1 <0> -0.5697 25 C19 5.0295 4.8671 -0.5814 C.3 1 <0> -0.1428 26 H6 1.6095 1.3071 2.0137 H 1 <0> 0.0525 27 H7 2.4367 2.8120 1.5455 H 1 <0> 0.0635 28 H8 0.6920 2.8280 1.8978 H 1 <0> 0.0588 29 H9 2.8992 0.6486 -0.1479 H 1 <0> 0.0623 30 H10 2.2407 1.1893 -1.7146 H 1 <0> 0.0613 31 H11 3.7201 2.9184 0.3196 H 1 <0> 0.0694 32 H12 4.3681 2.3236 -1.2214 H 1 <0> 0.0594 33 H13 -0.5915 3.7163 0.9904 H 1 <0> 0.0823 34 H14 -1.4390 3.8205 -0.5807 H 1 <0> 0.0641 35 H15 -2.0844 1.4149 0.1845 H 1 <0> 0.1217 36 H16 0.0563 -0.0365 -0.0026 H 1 <0> 0.1244 37 H17 0.9021 5.2910 0.9944 H 1 <0> 0.0628 38 H18 2.4905 4.4875 1.1276 H 1 <0> 0.0681 39 H19 1.8571 7.2065 0.2552 H 1 <0> 0.0591 40 H20 3.3722 6.5247 0.8784 H 1 <0> 0.0638 41 H21 3.5423 5.1062 -3.6722 H 1 <0> 0.0606 42 H22 4.9534 4.1491 -3.1721 H 1 <0> 0.0651 43 H23 5.6049 6.2876 -4.2688 H 1 <0> 0.0590 44 H24 6.1808 6.2221 -2.5958 H 1 <0> 0.0733 45 H25 3.4716 8.4621 -1.2765 H 1 <0> 0.0652 46 H26 4.8841 7.5074 -0.7957 H 1 <0> 0.0726 47 H27 5.7352 8.7635 -4.0191 H 1 <0> 0.3773 48 H28 5.5662 3.9490 -0.8205 H 1 <0> 0.0560 49 H29 5.7043 5.7178 -0.6768 H 1 <0> 0.0565 50 H30 4.6549 4.8133 0.4408 H 1 <0> 0.0574 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 14 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 2 26 12 35 1 27 13 36 1 28 14 15 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 17 1 35 16 23 1 36 16 18 1 37 18 19 1 38 18 25 1 39 19 20 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 23 1 47 21 24 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC03860577 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1567 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0857 3 H1 0.5122 -0.3558 -0.8947 H 1 <0> 0.0825 4 C3 -1.4328 -0.5338 0.0136 C.3 1 <0> -0.1220 5 C4 -2.1831 0.0276 1.2225 C.3 1 <0> -0.1143 6 C5 -1.5252 -0.4791 2.5102 C.3 1 <0> -0.1332 7 H2 -1.6402 -1.5608 2.5790 H 1 <0> 0.1030 8 C6 -0.0548 -0.1260 2.4702 C.2 1 <0> 0.3651 9 O1 0.4691 0.4497 3.3934 O.2 1 <0> -0.4478 10 C7 0.7425 -0.5120 1.2437 C.3 1 <0> -0.1680 11 C8 -2.1847 0.1857 3.7202 C.3 1 <0> -0.0824 12 C9 -3.6753 -0.1585 3.7418 C.3 1 <0> -0.1499 13 C10 -1.5252 -0.3226 5.0038 C.3 1 <0> -0.1639 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0578 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0613 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0563 17 H6 -1.9395 -0.2274 -0.9016 H 1 <0> 0.0719 18 H7 -1.4168 -1.6222 0.0706 H 1 <0> 0.0686 19 H8 -2.1462 1.1167 1.1996 H 1 <0> 0.0718 20 H9 -3.2217 -0.3019 1.1909 H 1 <0> 0.0771 21 H10 0.8374 -1.5967 1.1952 H 1 <0> 0.0977 22 H11 1.7318 -0.0569 1.2916 H 1 <0> 0.0887 23 H12 -2.0623 1.2667 3.6524 H 1 <0> 0.0714 24 H13 -3.7976 -1.2395 3.8097 H 1 <0> 0.0550 25 H14 -4.1451 0.3151 4.6039 H 1 <0> 0.0567 26 H15 -4.1451 0.2036 2.8274 H 1 <0> 0.0576 27 H16 -0.4632 -0.0774 4.9884 H 1 <0> 0.0804 28 H17 -1.9950 0.1510 5.8658 H 1 <0> 0.0529 29 H18 -1.6475 -1.4036 5.0716 H 1 <0> 0.0481 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 13 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC04097376 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1341 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0480 3 C3 -1.4160 -0.5365 0.0681 C.3 1 <0> -0.1028 4 C4 -2.0823 0.0896 1.3045 C.3 1 <0> -0.1202 5 C5 -1.3004 -0.2219 2.5765 C.3 1 <0> -0.0679 6 H1 -1.3264 -1.2981 2.7471 H 1 <0> 0.0666 7 C6 0.1637 0.2221 2.4651 C.3 1 <0> -0.0751 8 H2 0.2181 1.3023 2.3293 H 1 <0> 0.0870 9 C7 0.7518 -0.5262 1.2576 C.3 1 <0> -0.0820 10 H3 0.6153 -1.6025 1.3629 H 1 <0> 0.0762 11 C8 2.2063 -0.1881 0.9132 C.3 1 <0> -0.1133 12 C9 2.3055 -0.5702 -0.5890 C.3 1 <0> -0.1512 13 C10 0.8644 -0.5020 -1.1532 C.3 1 <0> 0.1358 14 C11 0.4032 -1.8912 -1.5985 C.3 1 <0> -0.1748 15 O1 0.8039 0.4152 -2.2473 O.3 1 <0> -0.5540 16 C12 0.8923 -0.1835 3.7495 C.3 1 <0> -0.1131 17 C13 0.2499 0.5451 4.9283 C.3 1 <0> -0.1178 18 C14 -1.2251 0.1524 5.0582 C.3 1 <0> -0.0608 19 H4 -1.3029 -0.9109 5.2850 H 1 <0> 0.0771 20 C15 -1.9554 0.4791 3.7706 C.3 1 <0> -0.0431 21 C16 -3.4002 -0.0406 3.8655 C.3 1 <0> -0.0338 22 C17 -3.9985 0.3904 5.1773 C.2 1 <0> -0.2345 23 C18 -5.3430 0.4088 5.5430 C.2 1 <0> 0.0560 24 N1 -5.4240 0.8515 6.7738 N.2 1 <0> -0.2965 25 N2 -4.1258 1.1287 7.2276 N.pl3 1 <0> -0.4726 26 H5 -3.8874 1.4690 8.1041 H 1 <0> 0.4365 27 C19 -3.2717 0.8390 6.2318 C.2 1 <0> 0.0932 28 C20 -1.8167 0.9734 6.2165 C.3 1 <0> -0.0643 29 C21 -1.9464 1.9929 3.5486 C.3 1 <0> -0.1458 30 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0524 31 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0579 32 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0616 33 H9 -1.9615 -0.2513 -0.8315 H 1 <0> 0.0641 34 H10 -1.4005 -1.6221 0.1649 H 1 <0> 0.0631 35 H11 -2.1332 1.1705 1.1731 H 1 <0> 0.0706 36 H12 -3.0938 -0.3045 1.4024 H 1 <0> 0.0642 37 H13 2.3988 0.8754 1.0543 H 1 <0> 0.0697 38 H14 2.8933 -0.7880 1.5100 H 1 <0> 0.0648 39 H15 2.9466 0.1382 -1.1136 H 1 <0> 0.0706 40 H16 2.7004 -1.5808 -0.6927 H 1 <0> 0.0672 41 H17 -0.6356 -1.8418 -1.9250 H 1 <0> 0.0655 42 H18 1.0275 -2.2342 -2.4236 H 1 <0> 0.0552 43 H19 0.4891 -2.5874 -0.7642 H 1 <0> 0.0659 44 H20 1.3336 0.1507 -3.0120 H 1 <0> 0.3721 45 H21 0.8059 -1.2603 3.8943 H 1 <0> 0.0618 46 H22 1.9436 0.0947 3.6768 H 1 <0> 0.0639 47 H23 0.7758 0.2804 5.8456 H 1 <0> 0.0612 48 H24 0.3241 1.6211 4.7709 H 1 <0> 0.0657 49 H25 -3.9890 0.3694 3.0449 H 1 <0> 0.0729 50 H26 -3.4001 -1.1289 3.8056 H 1 <0> 0.0681 51 H27 -6.1736 0.1102 4.9205 H 1 <0> 0.1812 52 H28 -1.4153 0.6105 7.1627 H 1 <0> 0.0775 53 H29 -1.5571 2.0242 6.0883 H 1 <0> 0.0879 54 H30 -2.5016 2.2304 2.6412 H 1 <0> 0.0582 55 H31 -2.4132 2.4878 4.4003 H 1 <0> 0.0546 56 H32 -0.9178 2.3390 3.4462 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 20 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 37 1 24 11 38 1 25 12 13 1 26 12 39 1 27 12 40 1 28 13 14 1 29 13 15 1 30 14 41 1 31 14 42 1 32 14 43 1 33 15 44 1 34 16 17 1 35 16 45 1 36 16 46 1 37 17 18 1 38 17 47 1 39 17 48 1 40 18 19 1 41 18 28 1 42 18 20 1 43 20 21 1 44 20 29 1 45 21 22 1 46 21 49 1 47 21 50 1 48 22 27 2 49 22 23 1 50 23 24 2 51 23 51 1 52 24 25 1 53 25 26 1 54 25 27 1 55 27 28 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 29 56 1 @MOLECULE ZINC02556396 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0449 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0827 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1121 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0540 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1131 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0542 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1298 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0113 9 H4 -3.4617 -2.3156 0.4791 H 1 <0> 0.1385 10 C6 -2.7852 -4.0915 -0.4918 C.2 1 <0> 0.3208 11 O1 -3.1664 -4.6191 -1.5090 O.2 1 <0> -0.4420 12 O2 -3.3476 -2.0213 -1.5627 O.3 1 <0> -0.5210 13 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5444 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5294 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5420 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5656 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0637 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0483 19 H7 -2.4164 -4.6952 0.3242 H 1 <0> 0.1037 20 H8 -2.8293 -2.2255 -2.3531 H 1 <0> 0.3714 21 H9 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3706 22 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3702 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3731 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 23 16 24 1 @MOLECULE ZINC36025327 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3626 0.0095 C.2 1 <0> 0.1894 2 N1 1.2087 1.8215 0.0003 N.2 1 <0> -0.4324 3 C2 2.0588 0.7934 -0.0145 C.2 1 <0> -0.0612 4 C3 3.5292 0.6936 -0.0393 C.2 1 <0> 0.4594 5 N2 3.9921 -0.5669 0.3469 N.pl3 1 <0> -0.3517 6 O1 5.2582 -0.7095 0.9647 O.3 1 <0> -0.6454 7 C4 3.2063 -1.6573 0.1192 C.2 1 <0> 0.3694 8 N3 1.9055 -1.5940 -0.0146 N.2 1 <0> -0.5850 9 C5 1.3010 -0.3925 -0.0096 C.2 1 <0> 0.2603 10 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4379 11 C6 -1.1669 -0.8870 0.0062 C.3 1 <0> 0.3172 12 H1 -0.9645 -1.7806 0.5967 H 1 <0> 0.1159 13 C7 -1.5542 -1.2734 -1.4384 C.3 1 <0> 0.0768 14 H2 -1.1572 -2.2568 -1.6903 H 1 <0> 0.0928 15 C8 -3.0989 -1.3022 -1.4181 C.3 1 <0> 0.0450 16 H3 -3.4656 -2.2998 -1.6598 H 1 <0> 0.0853 17 C9 -3.4621 -0.9298 0.0365 C.3 1 <0> 0.0500 18 H4 -3.6136 -1.8300 0.6321 H 1 <0> 0.0903 19 O2 -2.3206 -0.1913 0.5266 O.3 1 <0> -0.3474 20 C10 -4.7178 -0.0561 0.0650 C.3 1 <0> 0.0820 21 O3 -5.1031 0.1802 1.4206 O.3 1 <0> -0.5634 22 O4 -3.6298 -0.3400 -2.3316 O.3 1 <0> -0.5381 23 O5 -1.0812 -0.2920 -2.3631 O.3 1 <0> -0.5189 24 N5 4.3187 1.6822 -0.3875 N.2 1 <0> -0.7341 25 H5 -0.9081 1.9718 0.0254 H 1 <0> 0.2015 26 H6 3.6818 -2.6242 0.0450 H 1 <0> 0.1790 27 H7 -4.5096 0.8953 -0.4247 H 1 <0> 0.0686 28 H8 -5.5266 -0.5651 -0.4592 H 1 <0> 0.0592 29 H9 -5.8939 0.7287 1.5148 H 1 <0> 0.3822 30 H10 -4.5960 -0.3153 -2.3593 H 1 <0> 0.3772 31 H11 -1.2969 -0.4848 -3.2859 H 1 <0> 0.3809 32 H12 5.2808 1.5585 -0.3850 H 1 <0> 0.3330 @BOND 1 1 10 1 2 1 2 2 3 1 25 1 4 2 3 1 5 3 9 2 6 3 4 1 7 4 5 1 8 4 24 2 9 5 6 1 10 5 7 1 11 7 8 2 12 7 26 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 24 32 1 @MOLECULE ZINC04521703 14 13 0 0 0 SMALL USER_CHARGES (2E,4E)-hexa-2,4-dienedioic acid @ATOM 1 C1 2.4344 3.6878 -0.0014 C.2 1 <0> -0.1035 2 C2 1.2390 3.0581 0.0067 C.2 1 <0> -0.1783 3 C3 1.1821 1.5913 -0.0007 C.2 1 <0> 0.4808 4 O1 2.2103 0.9433 -0.0140 O.co2 1 <0> -0.6419 5 C4 2.4912 5.1493 0.0059 C.2 1 <0> -0.1035 6 C5 3.6866 5.7790 -0.0021 C.2 1 <0> -0.1783 7 C6 3.7436 7.2458 0.0052 C.2 1 <0> 0.4808 8 O2 2.7154 7.8938 0.0185 O.co2 1 <0> -0.6420 9 H1 3.3481 3.1120 -0.0132 H 1 <0> 0.1166 10 H2 0.3254 3.6339 0.0185 H 1 <0> 0.1027 11 H3 1.5776 5.7251 0.0177 H 1 <0> 0.1166 12 H4 4.6003 5.2032 -0.0139 H 1 <0> 0.1027 13 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7763 14 O4 4.9367 7.8743 -0.0028 O.co2 1 <0> -0.7763 @BOND 1 1 2 2 2 1 5 1 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 13 1 8 5 6 2 9 5 11 1 10 6 7 1 11 6 12 1 12 7 8 2 13 7 14 1 @MOLECULE ZINC03870195 49 49 0 0 0 SMALL USER_CHARGES (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal @ATOM 1 C1 2.7712 1.8884 -0.0409 C.3 1 <0> -0.1277 2 C2 2.1897 1.3896 -1.3386 C.2 1 <0> -0.1010 3 C3 1.4619 2.2268 -2.0589 C.2 1 <0> -0.1036 4 C4 0.8125 1.8576 -3.3609 C.3 1 <0> -0.0172 5 C5 1.4448 0.5822 -3.9217 C.3 1 <0> -0.1102 6 C6 1.4709 -0.4770 -2.8130 C.3 1 <0> -0.1226 7 C7 2.4640 -0.0311 -1.7378 C.3 1 <0> -0.0836 8 C8 0.9992 2.9990 -4.3625 C.3 1 <0> -0.1386 9 C9 -0.6820 1.6241 -3.1309 C.3 1 <0> -0.1393 10 C10 1.2848 3.5468 -1.5739 C.2 1 <0> -0.0805 11 C11 2.3676 4.3262 -1.3134 C.2 1 <0> -0.1318 12 C12 2.1918 5.6573 -0.8979 C.2 1 <0> -0.0539 13 C13 3.2795 6.4401 -0.6364 C.2 1 <0> -0.1557 14 C14 3.1042 7.7672 -0.2221 C.2 1 <0> -0.0752 15 C15 4.2013 8.5725 -0.0079 C.2 1 <0> -0.1655 16 C16 5.4910 8.0402 -0.1125 C.2 1 <0> 0.0272 17 C17 5.8579 6.9634 0.6671 C.2 1 <0> -0.2759 18 C18 7.1467 6.4315 0.5626 C.2 1 <0> 0.3592 19 O1 7.4702 5.4818 1.2500 O.2 1 <0> -0.4732 20 C19 6.4793 8.6437 -1.0770 C.3 1 <0> -0.1428 21 C20 0.8028 6.2205 -0.7412 C.3 1 <0> -0.1324 22 H1 3.2686 1.0665 0.4741 H 1 <0> 0.0584 23 H2 3.4934 2.6786 -0.2463 H 1 <0> 0.0720 24 H3 1.9723 2.2810 0.5882 H 1 <0> 0.0660 25 H4 2.4623 0.7923 -4.2514 H 1 <0> 0.0643 26 H5 0.8554 0.2172 -4.7629 H 1 <0> 0.0666 27 H6 1.7864 -1.4341 -3.2284 H 1 <0> 0.0659 28 H7 0.4772 -0.5741 -2.3759 H 1 <0> 0.0675 29 H8 3.4785 -0.1071 -2.1290 H 1 <0> 0.0753 30 H9 2.3660 -0.6770 -0.8653 H 1 <0> 0.0727 31 H10 0.4496 2.7740 -5.2764 H 1 <0> 0.0564 32 H11 0.6225 3.9264 -3.9309 H 1 <0> 0.0568 33 H12 2.0587 3.1099 -4.5936 H 1 <0> 0.0547 34 H13 -0.8172 0.8079 -2.4211 H 1 <0> 0.0579 35 H14 -1.1343 2.5318 -2.7313 H 1 <0> 0.0540 36 H15 -1.1592 1.3662 -4.0764 H 1 <0> 0.0576 37 H16 0.2896 3.9334 -1.4112 H 1 <0> 0.1193 38 H17 3.3631 3.9226 -1.4258 H 1 <0> 0.1188 39 H18 4.2749 6.0365 -0.7487 H 1 <0> 0.1209 40 H19 2.1091 8.1587 -0.0708 H 1 <0> 0.1264 41 H20 4.0658 9.6147 0.2408 H 1 <0> 0.1354 42 H21 5.1496 6.5309 1.3583 H 1 <0> 0.1316 43 H22 7.8549 6.8639 -0.1287 H 1 <0> 0.0868 44 H23 7.1049 9.3656 -0.5520 H 1 <0> 0.0871 45 H24 7.1061 7.8560 -1.4952 H 1 <0> 0.0792 46 H25 5.9417 9.1458 -1.8813 H 1 <0> 0.0781 47 H26 0.4538 6.0484 0.2770 H 1 <0> 0.0740 48 H27 0.8201 7.2915 -0.9432 H 1 <0> 0.0709 49 H28 0.1300 5.7290 -1.4439 H 1 <0> 0.0697 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @MOLECULE ZINC34118403 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3626 0.0095 C.2 1 <0> 0.1605 2 N1 1.2087 1.8215 0.0003 N.2 1 <0> -0.4398 3 C2 2.0588 0.7934 -0.0145 C.2 1 <0> -0.1395 4 C3 3.5292 0.6936 -0.0393 C.2 1 <0> 0.4674 5 N2 3.9921 -0.5669 0.3469 N.pl3 1 <0> -0.3018 6 O1 5.2582 -0.7095 0.9647 O.3 1 <0> -0.6270 7 C4 3.2063 -1.6573 0.1192 C.2 1 <0> 0.3722 8 N3 1.9055 -1.5940 -0.0146 N.2 1 <0> -0.5717 9 C5 1.3010 -0.3925 -0.0096 C.2 1 <0> 0.2808 10 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4578 11 C6 -1.1669 -0.8870 0.0062 C.3 1 <0> 0.3233 12 H1 -0.9723 -1.7742 -0.5964 H 1 <0> 0.1204 13 C7 -1.5302 -1.2915 1.4572 C.3 1 <0> 0.0780 14 H2 -1.3769 -0.4612 2.1465 H 1 <0> 0.0925 15 C8 -3.0404 -1.6192 1.3026 C.3 1 <0> 0.0442 16 H3 -3.5711 -1.4541 2.2402 H 1 <0> 0.0898 17 C9 -3.4883 -0.6021 0.2311 C.3 1 <0> 0.0550 18 H4 -3.9514 0.2603 0.7106 H 1 <0> 0.1019 19 O2 -2.3202 -0.1898 -0.4909 O.3 1 <0> -0.3496 20 C10 -4.4842 -1.2607 -0.7256 C.3 1 <0> 0.0661 21 O3 -4.9819 -0.2836 -1.6419 O.3 1 <0> -0.5619 22 O4 -3.2255 -2.9604 0.8454 O.3 1 <0> -0.5339 23 O5 -0.7921 -2.4431 1.8709 O.3 1 <0> -0.5139 24 N5 4.3187 1.6822 -0.3875 N.2 1 <0> -0.7403 25 H5 -0.9081 1.9718 0.0254 H 1 <0> 0.2044 26 H6 3.6818 -2.6242 0.0450 H 1 <0> 0.1860 27 H7 -3.9849 -2.0563 -1.2786 H 1 <0> 0.0646 28 H8 -5.3133 -1.6796 -0.1553 H 1 <0> 0.0560 29 H9 -5.6200 -0.6316 -2.2798 H 1 <0> 0.3809 30 H10 -4.1521 -3.2133 0.7331 H 1 <0> 0.3774 31 H11 -0.9873 -2.7322 2.7728 H 1 <0> 0.3807 32 H12 3.9402 2.5367 -0.6474 H 1 <0> 0.3350 @BOND 1 1 10 1 2 1 2 2 3 1 25 1 4 2 3 1 5 3 9 2 6 3 4 1 7 4 5 1 8 4 24 2 9 5 6 1 10 5 7 1 11 7 8 2 12 7 26 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 24 32 1 @MOLECULE ZINC04262240 14 14 0 0 0 SMALL USER_CHARGES 5-oxotetrahydrofuran-2-carboxylic acid @ATOM 1 C1 1.4345 2.7652 1.3164 C.3 1 <0> -0.1300 2 C2 2.7443 2.2014 1.9120 C.3 1 <0> -0.1873 3 C3 3.3979 1.5021 0.7340 C.2 1 <0> 0.4832 4 O1 4.5841 1.3695 0.5464 O.2 1 <0> -0.4726 5 O2 2.4086 1.0571 -0.0616 O.3 1 <0> -0.3293 6 C4 1.2804 1.9752 0.0004 C.3 1 <0> 0.0382 7 H1 1.3043 2.6566 -0.8500 H 1 <0> 0.0974 8 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4679 9 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6118 10 H2 1.5306 3.8323 1.1160 H 1 <0> 0.0848 11 H3 0.5938 2.5716 1.9826 H 1 <0> 0.0967 12 H4 3.3780 3.0090 2.2786 H 1 <0> 0.1019 13 H5 2.5283 1.4899 2.7090 H 1 <0> 0.1109 14 O4 -1.1857 1.8593 0.0178 O.co2 1 <0> -0.7499 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 8 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC05200349 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3935 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6437 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4280 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5744 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5049 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.0970 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2546 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5201 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4458 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2422 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4286 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.3018 13 H2 -0.3425 -2.8941 -0.6052 H 1 <0> 0.1175 14 C7 0.1540 -3.5160 1.4312 C.3 1 <0> -0.1960 15 C8 -0.2607 -4.9996 1.2770 C.3 1 <0> 0.0832 16 H3 -1.3440 -5.0860 1.1927 H 1 <0> 0.0890 17 C9 0.4195 -5.4478 -0.0311 C.3 1 <0> 0.0899 18 H4 -0.3362 -5.7324 -0.7632 H 1 <0> 0.0986 19 O2 1.1784 -4.3300 -0.5258 O.3 1 <0> -0.3547 20 C10 1.3481 -6.6321 0.2448 C.3 1 <0> 0.0890 21 O3 1.8841 -7.1146 -0.9889 O.3 1 <0> -0.5719 22 O4 0.2169 -5.7699 2.3817 O.3 1 <0> -0.5518 23 H5 -0.9679 1.8086 0.0256 H 1 <0> 0.2204 24 H6 3.4080 -3.0200 -0.0463 H 1 <0> 0.2260 25 H7 1.0075 -3.4185 2.1021 H 1 <0> 0.0991 26 H8 -0.6838 -2.9121 1.7796 H 1 <0> 0.1024 27 H9 2.1628 -6.3114 0.8942 H 1 <0> 0.0601 28 H10 0.7863 -7.4284 0.7330 H 1 <0> 0.0714 29 H11 2.4832 -7.8672 -0.8898 H 1 <0> 0.3845 30 H12 -0.1364 -5.4911 3.2376 H 1 <0> 0.3887 @BOND 1 1 8 2 2 1 2 1 3 1 23 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 24 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 @MOLECULE ZINC06036730 23 22 0 0 0 SMALL USER_CHARGES 3-(2-aminoethylsulfanyl)-2-methyl-propanoic acid @ATOM 1 C1 -2.1214 0.9498 1.3412 C.3 1 <0> -0.1276 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1223 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0807 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0422 5 S1 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.2338 6 C4 0.0725 1.0239 -2.8490 C.3 1 <0> -0.1504 7 C5 -0.5668 1.4614 -4.1683 C.3 1 <0> 0.0184 8 C6 0.0665 1.1846 2.4845 C.2 1 <0> 0.4714 9 O1 1.1000 0.5716 2.3585 O.co2 1 <0> -0.6396 10 H2 -2.0280 -0.1356 1.3781 H 1 <0> 0.0494 11 H3 -2.6316 1.3013 2.2380 H 1 <0> 0.0678 12 H4 -2.6966 1.2352 0.4604 H 1 <0> 0.0483 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0860 14 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0889 15 H7 1.0933 1.4025 -2.7967 H 1 <0> 0.1006 16 H8 0.0855 -0.0647 -2.7949 H 1 <0> 0.1003 17 H9 -1.5876 1.0829 -4.2206 H 1 <0> 0.1396 18 H10 -0.5798 2.5500 -4.2224 H 1 <0> 0.1424 19 H11 -0.1896 1.2000 -6.1753 H 1 <0> 0.4398 20 H12 1.1789 1.2090 -5.2302 H 1 <0> 0.4368 21 N1 0.2099 0.8999 -5.2876 N.4 1 <0> -0.6439 22 H13 0.1818 -0.1253 -5.2371 H 1 <0> 0.4391 23 O2 -0.3733 1.5141 3.7091 O.co2 1 <0> -0.7499 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 17 1 16 7 18 1 17 7 21 1 18 8 9 2 19 8 23 1 20 19 21 1 21 20 21 1 22 21 22 1 @MOLECULE ZINC06360512 35 35 0 0 0 SMALL USER_CHARGES 2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.2790 -2.7341 0.2830 C.3 1 <0> 0.0898 2 C2 3.2610 -1.4509 -0.5500 C.3 1 <0> 0.1145 3 H1 2.9242 -1.6785 -1.5614 H 1 <0> 0.0763 4 C3 4.6710 -0.8569 -0.6032 C.3 1 <0> 0.0906 5 H2 5.0245 -0.6666 0.4102 H 1 <0> 0.0865 6 C4 4.6334 0.4582 -1.3876 C.3 1 <0> 0.0825 7 H3 4.3290 0.2611 -2.4155 H 1 <0> 0.0807 8 C5 3.6279 1.4059 -0.7263 C.3 1 <0> 0.0626 9 H4 3.5539 2.3234 -1.3099 H 1 <0> 0.0777 10 C6 2.2582 0.7245 -0.6684 C.3 1 <0> 0.2172 11 H5 1.9080 0.5253 -1.6812 H 1 <0> 0.0606 12 O1 2.3702 -0.5070 0.0479 O.3 1 <0> -0.3767 13 O2 1.3279 1.5804 -0.0021 O.3 1 <0> -0.3365 14 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0908 15 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0572 16 O3 -0.8740 3.0150 -1.1655 O.3 1 <0> -0.5337 17 C9 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0837 18 O4 -0.8512 3.0022 1.2184 O.3 1 <0> -0.5377 19 O5 4.0638 1.7153 0.5990 O.3 1 <0> -0.5397 20 O6 5.9310 1.0568 -1.3798 O.3 1 <0> -0.5480 21 O7 5.5520 -1.7755 -1.2529 O.3 1 <0> -0.5575 22 O8 1.9902 -3.3496 0.2376 O.3 1 <0> -0.5689 23 H6 4.0235 -3.4197 -0.1218 H 1 <0> 0.0765 24 H7 3.5305 -2.4933 1.3159 H 1 <0> 0.0575 25 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1007 26 H9 -0.1944 1.3168 -2.1261 H 1 <0> 0.0405 27 H10 -1.7457 1.1447 -1.2704 H 1 <0> 0.0539 28 H11 -1.3340 3.4060 -1.9208 H 1 <0> 0.3675 29 H12 -1.7209 1.1308 1.3198 H 1 <0> 0.0566 30 H13 -0.1536 1.2938 2.1476 H 1 <0> 0.0523 31 H14 -1.2967 3.3850 1.9865 H 1 <0> 0.3692 32 H15 3.4705 2.3087 1.0797 H 1 <0> 0.3892 33 H16 5.9803 1.8950 -1.8594 H 1 <0> 0.3867 34 H17 6.4646 -1.4633 -1.3219 H 1 <0> 0.3933 35 H18 1.9281 -4.1703 0.7451 H 1 <0> 0.3843 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 10 1 16 8 19 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 17 1 23 14 25 1 24 15 16 1 25 15 26 1 26 15 27 1 27 16 28 1 28 17 18 1 29 17 29 1 30 17 30 1 31 18 31 1 32 19 32 1 33 20 33 1 34 21 34 1 35 22 35 1 @MOLECULE ZINC03860468 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0785 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0611 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0926 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0522 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0933 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0969 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0962 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0132 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.1664 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2590 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0848 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3625 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5455 14 N1 -0.6292 -3.9743 1.2658 N.4 1 <0> -0.6205 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5591 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5493 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5627 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0723 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0655 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.4224 21 H9 -0.0876 -4.2915 0.4758 H 1 <0> 0.4332 22 H10 -0.1797 -4.2662 2.1207 H 1 <0> 0.4473 23 H11 -3.2369 -2.3150 -0.8874 H 1 <0> 0.4198 24 H12 -2.0418 0.8545 -1.4541 H 1 <0> 0.4016 25 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3956 26 H14 -1.5554 -4.3719 1.2200 H 1 <0> 0.4476 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC01620282 33 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3833 0.0096 C.ar 1 <0> -0.1737 2 C2 1.1769 2.0860 0.0020 C.ar 1 <0> -0.0431 3 C3 2.3667 1.4087 -0.0071 C.ar 1 <0> -0.1706 4 C4 2.4045 0.0059 0.0032 C.ar 1 <0> 0.1613 5 C5 1.2060 -0.6903 -0.0023 C.ar 1 <0> -0.1739 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1485 7 O1 -1.1683 -0.6947 -0.0008 O.3 1 <0> -0.4953 8 O2 3.5855 -0.6559 0.0485 O.3 1 <0> -0.3205 9 C7 4.7910 -0.1040 -0.4948 C.3 1 <0> 0.0872 10 C8 4.4848 1.2340 -1.1202 C.3 1 <0> -0.1207 11 H1 3.8594 1.0953 -2.0021 H 1 <0> 0.1091 12 C9 3.7069 2.0650 -0.0413 C.3 1 <0> 0.1228 13 H2 4.1945 2.0006 0.9314 H 1 <0> 0.1050 14 O3 3.8252 3.3695 -0.5932 O.3 1 <0> -0.2736 15 C10 5.0961 3.4534 -1.0896 C.ar 1 <0> 0.1069 16 C11 5.5916 2.1739 -1.4304 C.ar 1 <0> -0.1502 17 C12 6.8622 1.9608 -1.9378 C.ar 1 <0> -0.0374 18 C13 7.6290 3.1140 -2.1084 C.ar 1 <0> 0.0063 19 C14 7.1459 4.3905 -1.7906 C.ar 1 <0> 0.0650 20 C15 5.8620 4.6075 -1.2657 C.ar 1 <0> -0.1035 21 O4 8.1093 5.3015 -2.0684 O.3 1 <0> -0.3019 22 C16 9.3329 4.5464 -2.1836 C.3 1 <0> 0.2115 23 O5 8.8945 3.2299 -2.5782 O.3 1 <0> -0.3038 24 H3 -0.9578 1.9129 0.0260 H 1 <0> 0.1369 25 H4 1.1690 3.1659 0.0029 H 1 <0> 0.1379 26 H5 1.2105 -1.7703 -0.0099 H 1 <0> 0.1416 27 H6 -1.5078 -0.8898 -0.8850 H 1 <0> 0.3965 28 H7 5.5238 0.0254 0.3017 H 1 <0> 0.0927 29 H8 5.1906 -0.7775 -1.2529 H 1 <0> 0.0988 30 H9 7.2321 0.9761 -2.1826 H 1 <0> 0.1556 31 H10 5.4897 5.5920 -1.0240 H 1 <0> 0.1599 32 H11 9.9785 4.9791 -2.9478 H 1 <0> 0.1346 33 H12 9.8487 4.5058 -1.2243 H 1 <0> 0.0898 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 12 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 27 1 14 8 9 1 15 9 10 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 16 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 17 18 ar 28 17 30 1 29 18 23 1 30 18 19 ar 31 19 20 ar 32 19 21 1 33 20 31 1 34 21 22 1 35 22 23 1 36 22 32 1 37 22 33 1 @MOLECULE ZINC05200353 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3925 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6439 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4277 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5744 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5057 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.0982 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2547 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5194 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4492 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2385 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4289 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.3067 13 H2 -0.3287 -2.8957 0.5870 H 1 <0> 0.1189 14 C7 0.1150 -3.4817 -1.4675 C.3 1 <0> -0.1941 15 C8 -0.2864 -4.9734 -1.3073 C.3 1 <0> 0.0812 16 H3 -0.1527 -5.5139 -2.2443 H 1 <0> 0.0949 17 C9 0.7129 -5.4687 -0.2399 C.3 1 <0> 0.0945 18 H4 1.5487 -5.9752 -0.7226 H 1 <0> 0.1100 19 O2 1.1864 -4.3208 0.4770 O.3 1 <0> -0.3575 20 C10 0.0107 -6.4284 0.7229 C.3 1 <0> 0.0763 21 O3 0.9666 -6.9718 1.6355 O.3 1 <0> -0.5701 22 O4 -1.6327 -5.0906 -0.8428 O.3 1 <0> -0.5531 23 H5 -0.9679 1.8086 0.0256 H 1 <0> 0.2200 24 H6 3.4080 -3.0200 -0.0463 H 1 <0> 0.2258 25 H7 -0.7365 -2.8771 -1.7798 H 1 <0> 0.1058 26 H8 0.9483 -3.3715 -2.1615 H 1 <0> 0.0996 27 H9 -0.7563 -5.8889 1.2786 H 1 <0> 0.0613 28 H10 -0.4518 -7.2370 0.1569 H 1 <0> 0.0641 29 H11 0.5908 -7.5903 2.2768 H 1 <0> 0.3836 30 H12 -2.2902 -4.7132 -1.4431 H 1 <0> 0.3897 @BOND 1 1 8 2 2 1 2 1 3 1 23 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 24 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 @MOLECULE ZINC05818690 18 17 0 0 0 SMALL USER_CHARGES 2-methyl-3-oxo-pentanoic acid @ATOM 1 C1 2.4566 0.9963 -0.0160 C.3 1 <0> -0.1423 2 C2 1.2804 1.9746 0.0004 C.3 1 <0> -0.1673 3 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3489 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4166 5 C4 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1831 6 H1 -1.2459 2.7788 -0.5177 H 1 <0> 0.0841 7 C5 -1.7064 2.2900 1.4596 C.3 1 <0> -0.1142 8 C6 -2.3994 1.0638 -0.5813 C.2 1 <0> 0.4657 9 O2 -2.1223 -0.0438 -0.9767 O.co2 1 <0> -0.6121 10 H2 2.4159 0.3641 0.8710 H 1 <0> 0.0573 11 H3 2.3989 0.3737 -0.9089 H 1 <0> 0.0587 12 H4 3.3931 1.5541 -0.0220 H 1 <0> 0.0534 13 H5 1.3178 2.5545 -0.8134 H 1 <0> 0.0811 14 H6 1.3381 2.5972 0.8933 H 1 <0> 0.0890 15 H7 -2.6576 2.8221 1.4670 H 1 <0> 0.0708 16 H8 -1.7975 1.3747 2.0446 H 1 <0> 0.0503 17 H9 -0.9325 2.9231 1.8937 H 1 <0> 0.0459 18 O3 -3.6601 1.5146 -0.6765 O.co2 1 <0> -0.7696 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 15 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 18 1 @MOLECULE ZINC13336505 81 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0432 1.5704 -0.5252 C.3 1 <0> -0.1645 2 C2 0.0369 0.0431 -0.6374 C.3 1 <0> -0.0230 3 C3 -1.3715 -0.5152 -0.7049 C.3 1 <0> -0.1090 4 C4 -2.0794 -0.5638 0.6481 C.3 1 <0> -0.1031 5 C5 -1.2610 0.0525 1.7659 C.3 1 <0> -0.0613 6 H1 -1.1213 1.1329 1.5171 H 1 <0> 0.0689 7 C6 0.1181 -0.5700 1.8555 C.3 1 <0> -0.0229 8 C7 0.8239 -0.5407 0.5069 C.3 1 <0> -0.0732 9 H2 0.9843 -1.6203 0.2427 H 1 <0> 0.0766 10 C8 2.2236 0.0672 0.5643 C.3 1 <0> -0.0721 11 C9 2.9061 -0.3729 -0.7134 C.2 1 <0> -0.1850 12 C10 2.2193 -0.4905 -1.8302 C.2 1 <0> -0.0476 13 C11 0.7764 -0.1566 -1.9638 C.3 1 <0> -0.0006 14 C12 0.0460 -1.1572 -2.8478 C.3 1 <0> -0.0956 15 C13 0.7934 -1.3688 -4.1602 C.3 1 <0> -0.0857 16 C14 2.2084 -1.8853 -3.9188 C.3 1 <0> -0.1123 17 C15 3.0142 -0.9889 -3.0259 C.3 1 <0> -0.0224 18 H3 3.8092 -1.6217 -2.5964 H 1 <0> 0.0742 19 C16 3.7091 0.1732 -3.7006 C.3 1 <0> -0.0914 20 C17 4.4074 -0.2188 -4.9951 C.3 1 <0> -0.0607 21 C18 3.4201 -0.9300 -5.9182 C.3 1 <0> -0.1008 22 C19 2.8726 -2.1830 -5.2561 C.3 1 <0> -0.0867 23 C20 4.9072 1.0553 -5.6911 C.3 1 <0> -0.1388 24 C21 5.6056 -1.1195 -4.6988 C.3 1 <0> -0.1402 25 C22 2.0913 -3.2216 -3.2158 C.2 1 <0> 0.5008 26 O1 1.5012 -4.1434 -3.7530 O.co2 1 <0> -0.7057 27 O2 2.5872 -3.3757 -2.1127 O.co2 1 <0> -0.6872 28 C23 0.6838 1.2097 -2.6565 C.3 1 <0> -0.1540 29 C24 0.9517 0.1699 2.9011 C.3 1 <0> -0.1005 30 C25 0.2554 0.2196 4.2527 C.3 1 <0> 0.0878 31 H4 0.8414 0.9110 4.8947 H 1 <0> 0.0346 32 C26 -1.1553 0.7721 4.1724 C.3 1 <0> 0.0876 33 H5 -1.1010 1.8554 3.9736 H 1 <0> 0.0527 34 C27 -2.0156 0.1340 3.0838 C.3 1 <0> -0.0337 35 C28 -3.2192 1.0908 2.8752 C.3 1 <0> -0.1488 36 C29 -2.5866 -1.1976 3.5529 C.3 1 <0> -0.1406 37 O3 -1.8073 0.5987 5.4391 O.3 1 <0> -0.5610 38 O4 0.2736 -1.0488 4.9044 O.3 1 <0> -0.5464 39 C30 0.0443 -2.0592 2.2419 C.3 1 <0> -0.1516 40 H6 0.9509 1.9971 -0.6589 H 1 <0> 0.0638 41 H7 -0.7110 1.9567 -1.2951 H 1 <0> 0.0614 42 H8 -0.4263 1.8428 0.4582 H 1 <0> 0.0474 43 H9 -1.9709 0.0952 -1.3916 H 1 <0> 0.0556 44 H10 -1.3436 -1.5347 -1.1124 H 1 <0> 0.0685 45 H11 -3.0380 -0.0402 0.5452 H 1 <0> 0.0549 46 H12 -2.3115 -1.6111 0.8780 H 1 <0> 0.0592 47 H13 2.2096 1.1438 0.6426 H 1 <0> 0.0640 48 H14 2.7765 -0.3541 1.4128 H 1 <0> 0.0613 49 H15 3.9636 -0.5911 -0.7044 H 1 <0> 0.0995 50 H16 -0.0813 -2.1028 -2.3241 H 1 <0> 0.0663 51 H17 -0.9562 -0.7668 -3.0794 H 1 <0> 0.0478 52 H18 0.2469 -2.1095 -4.7606 H 1 <0> 0.0546 53 H19 0.8306 -0.4421 -4.7352 H 1 <0> 0.0431 54 H20 2.9883 0.9616 -3.9209 H 1 <0> 0.0527 55 H21 4.4569 0.5832 -3.0123 H 1 <0> 0.0477 56 H22 2.5943 -0.2505 -6.1517 H 1 <0> 0.0535 57 H23 3.9242 -1.1968 -6.8500 H 1 <0> 0.0495 58 H24 3.6633 -2.9148 -5.1103 H 1 <0> 0.0526 59 H25 2.1186 -2.6270 -5.9183 H 1 <0> 0.0553 60 H26 5.6062 1.5764 -5.0368 H 1 <0> 0.0489 61 H27 5.4098 0.7882 -6.6206 H 1 <0> 0.0489 62 H28 4.0604 1.7059 -5.9098 H 1 <0> 0.0495 63 H29 5.2652 -2.0217 -4.1906 H 1 <0> 0.0638 64 H30 6.0953 -1.3920 -5.6337 H 1 <0> 0.0466 65 H31 6.3112 -0.5873 -4.0607 H 1 <0> 0.0474 66 H32 1.2716 1.9397 -2.1000 H 1 <0> 0.0608 67 H33 1.0713 1.1293 -3.6720 H 1 <0> 0.0490 68 H34 -0.3574 1.5306 -2.6892 H 1 <0> 0.0565 69 H35 1.9136 -0.3416 3.0174 H 1 <0> 0.0786 70 H36 1.1431 1.1863 2.5539 H 1 <0> 0.0746 71 H37 -3.8651 0.6964 2.0908 H 1 <0> 0.0572 72 H38 -3.7838 1.1722 3.8040 H 1 <0> 0.0565 73 H39 -2.8542 2.0758 2.5843 H 1 <0> 0.0472 74 H40 -1.7709 -1.8653 3.8300 H 1 <0> 0.0730 75 H41 -3.2306 -1.0326 4.4167 H 1 <0> 0.0546 76 H42 -3.1671 -1.6478 2.7476 H 1 <0> 0.0499 77 H43 -1.3657 1.0469 6.1734 H 1 <0> 0.3703 78 H44 -0.1614 -1.0535 5.7680 H 1 <0> 0.3720 79 H45 -0.6493 -2.5733 1.5765 H 1 <0> 0.0484 80 H46 1.0338 -2.5074 2.1519 H 1 <0> 0.0503 81 H47 -0.3039 -2.1508 3.2708 H 1 <0> 0.0806 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 34 1 16 5 7 1 17 7 8 1 18 7 29 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 47 1 24 10 48 1 25 11 12 2 26 11 49 1 27 12 17 1 28 12 13 1 29 13 14 1 30 13 28 1 31 14 15 1 32 14 50 1 33 14 51 1 34 15 16 1 35 15 52 1 36 15 53 1 37 16 22 1 38 16 17 1 39 16 25 1 40 17 18 1 41 17 19 1 42 19 20 1 43 19 54 1 44 19 55 1 45 20 21 1 46 20 23 1 47 20 24 1 48 21 22 1 49 21 56 1 50 21 57 1 51 22 58 1 52 22 59 1 53 23 60 1 54 23 61 1 55 23 62 1 56 24 63 1 57 24 64 1 58 24 65 1 59 25 26 2 60 25 27 1 61 28 66 1 62 28 67 1 63 28 68 1 64 29 30 1 65 29 69 1 66 29 70 1 67 30 31 1 68 30 32 1 69 30 38 1 70 32 33 1 71 32 34 1 72 32 37 1 73 34 35 1 74 34 36 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 @MOLECULE ZINC13336506 81 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4310 1.7520 -0.0463 C.3 1 <0> -0.1476 2 C2 -0.4380 0.2237 -0.2284 C.3 1 <0> -0.0266 3 C3 -1.8658 -0.2536 -0.4354 C.3 1 <0> -0.1122 4 C4 -2.6942 -0.2994 0.8463 C.3 1 <0> -0.1038 5 C5 -1.9103 0.1493 2.0669 C.3 1 <0> -0.0605 6 H1 -1.6476 1.2239 1.9240 H 1 <0> 0.0710 7 C6 -0.6099 -0.6200 2.1929 C.3 1 <0> -0.0273 8 C7 0.2337 -0.4920 0.9256 C.3 1 <0> -0.0650 9 H2 0.4495 -1.5351 0.5871 H 1 <0> 0.0675 10 C8 1.5886 0.1638 1.2060 C.3 1 <0> -0.0718 11 C9 2.3967 0.0336 -0.0553 C.2 1 <0> -0.2051 12 C10 1.8639 -0.0731 -1.2454 C.2 1 <0> -0.0510 13 C11 0.3881 -0.0082 -1.5091 C.3 1 <0> -0.0007 14 C12 -0.0720 -1.2120 -2.3027 C.3 1 <0> -0.0910 15 C13 1.0794 -2.0013 -2.9376 C.3 1 <0> -0.0747 16 C14 2.1354 -1.0841 -3.5213 C.3 1 <0> -0.1255 17 C15 2.8080 -0.3111 -2.3852 C.3 1 <0> -0.0303 18 H3 3.5691 -1.0302 -1.9606 H 1 <0> 0.0418 19 C16 3.6022 0.8462 -2.9336 C.3 1 <0> -0.0717 20 C17 4.7116 0.2903 -3.8398 C.3 1 <0> -0.0354 21 C18 4.2324 -0.7773 -4.8119 C.3 1 <0> -0.0935 22 C19 3.2990 -1.8272 -4.2004 C.3 1 <0> -0.0902 23 C20 5.8458 -0.2701 -2.9762 C.3 1 <0> -0.1428 24 C21 5.2795 1.4640 -4.6581 C.3 1 <0> -0.1360 25 C22 1.5165 -0.2060 -4.5722 C.2 1 <0> 0.5150 26 O1 0.3293 -0.3082 -4.8302 O.co2 1 <0> -0.6918 27 O2 2.2016 0.6085 -5.1669 O.co2 1 <0> -0.6835 28 C23 0.1119 1.2666 -2.3228 C.3 1 <0> -0.1595 29 C24 0.1893 -0.1117 3.3917 C.3 1 <0> -0.1017 30 C25 -0.6250 -0.1404 4.6763 C.3 1 <0> 0.0871 31 H4 -0.0279 0.3860 5.4522 H 1 <0> 0.0354 32 C26 -1.9436 0.5989 4.5439 C.3 1 <0> 0.0868 33 H5 -1.7416 1.6773 4.4660 H 1 <0> 0.0545 34 C27 -2.7626 0.1768 3.3269 C.3 1 <0> -0.0344 35 C28 -3.8441 1.2710 3.1353 C.3 1 <0> -0.1493 36 C29 -3.4995 -1.1288 3.6001 C.3 1 <0> -0.1402 37 O3 -2.7284 0.3888 5.7264 O.3 1 <0> -0.5612 38 O4 -0.8211 -1.4701 5.1499 O.3 1 <0> -0.5475 39 C30 -0.8613 -2.1291 2.3667 C.3 1 <0> -0.1514 40 H6 0.5846 2.1280 -0.1700 H 1 <0> 0.0593 41 H7 -1.0813 2.2098 -0.7918 H 1 <0> 0.0606 42 H8 -0.7913 2.0006 0.9519 H 1 <0> 0.0444 43 H9 -2.3725 0.4169 -1.1434 H 1 <0> 0.0589 44 H10 -1.8801 -1.2554 -0.8720 H 1 <0> 0.0684 45 H11 -3.5688 0.3469 0.7003 H 1 <0> 0.0548 46 H12 -3.0650 -1.3205 0.9771 H 1 <0> 0.0588 47 H13 1.5007 1.1946 1.5048 H 1 <0> 0.0693 48 H14 2.1031 -0.3979 1.9946 H 1 <0> 0.0594 49 H15 3.4710 0.0264 0.0199 H 1 <0> 0.0932 50 H16 -0.5939 -1.9100 -1.6321 H 1 <0> 0.0375 51 H17 -0.7758 -0.9042 -3.0775 H 1 <0> 0.0891 52 H18 1.5351 -2.6437 -2.1781 H 1 <0> 0.0283 53 H19 0.6778 -2.6406 -3.7306 H 1 <0> 0.0493 54 H20 2.9925 1.5605 -3.4745 H 1 <0> 0.0889 55 H21 4.0819 1.3838 -2.0998 H 1 <0> 0.0277 56 H22 3.7829 -0.3135 -5.6884 H 1 <0> 0.1008 57 H23 5.1286 -1.3112 -5.1844 H 1 <0> 0.0146 58 H24 3.8249 -2.4251 -3.4600 H 1 <0> 0.0404 59 H25 2.8966 -2.4719 -4.9824 H 1 <0> 0.0459 60 H26 5.4597 -1.0693 -2.3434 H 1 <0> 0.0483 61 H27 6.6321 -0.6641 -3.6201 H 1 <0> 0.0446 62 H28 6.2526 0.5244 -2.3505 H 1 <0> 0.0438 63 H29 5.6844 2.2165 -3.9814 H 1 <0> 0.0371 64 H30 6.0714 1.1007 -5.3131 H 1 <0> 0.0379 65 H31 4.4849 1.9059 -5.2593 H 1 <0> 0.0688 66 H32 0.5865 2.1184 -1.8358 H 1 <0> 0.0440 67 H33 0.5169 1.1508 -3.3281 H 1 <0> 0.0917 68 H34 -0.9635 1.4344 -2.3814 H 1 <0> 0.0451 69 H35 1.0787 -0.7378 3.5195 H 1 <0> 0.0762 70 H36 0.5162 0.9146 3.1978 H 1 <0> 0.0772 71 H37 -4.4566 1.0284 2.2668 H 1 <0> 0.0577 72 H38 -4.4749 1.3179 4.0230 H 1 <0> 0.0567 73 H39 -3.3614 2.2361 2.9813 H 1 <0> 0.0480 74 H40 -2.7801 -1.9035 3.8653 H 1 <0> 0.0721 75 H41 -4.1993 -0.9856 4.4235 H 1 <0> 0.0547 76 H42 -4.0464 -1.4311 2.7070 H 1 <0> 0.0501 77 H43 -2.3063 0.6999 6.5390 H 1 <0> 0.3708 78 H44 -1.3360 -1.5247 5.9667 H 1 <0> 0.3729 79 H45 -1.5421 -2.4760 1.5893 H 1 <0> 0.0491 80 H46 0.0839 -2.6664 2.2881 H 1 <0> 0.0455 81 H47 -1.3036 -2.3134 3.3458 H 1 <0> 0.0823 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 34 1 16 5 7 1 17 7 8 1 18 7 29 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 47 1 24 10 48 1 25 11 12 2 26 11 49 1 27 12 17 1 28 12 13 1 29 13 14 1 30 13 28 1 31 14 15 1 32 14 50 1 33 14 51 1 34 15 16 1 35 15 52 1 36 15 53 1 37 16 22 1 38 16 17 1 39 16 25 1 40 17 18 1 41 17 19 1 42 19 20 1 43 19 54 1 44 19 55 1 45 20 21 1 46 20 23 1 47 20 24 1 48 21 22 1 49 21 56 1 50 21 57 1 51 22 58 1 52 22 59 1 53 23 60 1 54 23 61 1 55 23 62 1 56 24 63 1 57 24 64 1 58 24 65 1 59 25 26 2 60 25 27 1 61 28 66 1 62 28 67 1 63 28 68 1 64 29 30 1 65 29 69 1 66 29 70 1 67 30 31 1 68 30 32 1 69 30 38 1 70 32 33 1 71 32 34 1 72 32 37 1 73 34 35 1 74 34 36 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 @MOLECULE ZINC00056768 40 41 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-methyl-pentanoic acid @ATOM 1 C1 0.2898 3.4625 1.7867 C.3 1 <0> -0.1510 2 C2 -0.0778 1.9908 1.5865 C.3 1 <0> -0.1156 3 C3 0.5723 1.4730 0.3019 C.3 1 <0> -0.0854 4 H1 0.2869 2.1128 -0.5332 H 1 <0> 0.0839 5 C4 2.0941 1.4877 0.4587 C.3 1 <0> -0.1434 6 C5 0.1011 0.0425 0.0327 C.3 1 <0> 0.1073 7 H2 -0.9864 0.0256 -0.0393 H 1 <0> 0.0843 8 C6 0.6979 -0.4478 -1.2614 C.2 1 <0> 0.4637 9 O1 1.6933 -1.1324 -1.2465 O.co2 1 <0> -0.6326 10 N1 0.5314 -0.8280 1.1296 N.am 1 <0> -0.7015 11 C7 -0.1470 -1.9616 1.3962 C.2 1 <0> 0.5080 12 O2 -1.1138 -2.2611 0.7279 O.2 1 <0> -0.5347 13 C8 0.2957 -2.8571 2.5246 C.3 1 <0> -0.0654 14 C9 -0.6236 -4.0481 2.6109 C.2 1 <0> -0.1396 15 C10 -1.6935 -4.1745 3.4116 C.2 1 <0> 0.0542 16 N2 -2.2843 -5.3926 3.2122 N.pl3 1 <0> -0.5970 17 H3 -3.0753 -5.7107 3.6748 H 1 <0> 0.4126 18 C11 -1.5862 -6.1011 2.2600 C.ar 1 <0> 0.0952 19 C12 -0.5153 -5.2900 1.8416 C.ar 1 <0> -0.0889 20 C13 0.3722 -5.7549 0.8696 C.ar 1 <0> -0.0599 21 C14 0.1959 -6.9975 0.3286 C.ar 1 <0> -0.1502 22 C15 -0.8585 -7.8015 0.7383 C.ar 1 <0> -0.1008 23 C16 -1.7464 -7.3623 1.6961 C.ar 1 <0> -0.1374 24 H4 -0.1733 3.8314 2.7019 H 1 <0> 0.0472 25 H5 1.3728 3.5592 1.8631 H 1 <0> 0.0551 26 H6 -0.0681 4.0451 0.9379 H 1 <0> 0.0528 27 H7 -1.1608 1.8941 1.5101 H 1 <0> 0.0588 28 H8 0.2801 1.4082 2.4353 H 1 <0> 0.0582 29 H9 2.5573 1.1188 -0.4564 H 1 <0> 0.0666 30 H10 2.4298 2.5068 0.6505 H 1 <0> 0.0501 31 H11 2.3795 0.8479 1.2938 H 1 <0> 0.0471 32 H12 1.3046 -0.5884 1.6641 H 1 <0> 0.3906 33 H13 1.3147 -3.1972 2.3401 H 1 <0> 0.0974 34 H14 0.2617 -2.3031 3.4627 H 1 <0> 0.0936 35 H15 -2.0382 -3.4250 4.1087 H 1 <0> 0.1669 36 H16 1.1952 -5.1348 0.5461 H 1 <0> 0.1222 37 H17 0.8825 -7.3565 -0.4237 H 1 <0> 0.1205 38 H18 -0.9847 -8.7812 0.3016 H 1 <0> 0.1212 39 H19 -2.5642 -7.9952 2.0077 H 1 <0> 0.1153 40 O3 0.1235 -0.1239 -2.4305 O.co2 1 <0> -0.7693 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 29 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 40 1 19 10 11 am 20 10 32 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 19 1 27 14 15 2 28 15 16 1 29 15 35 1 30 16 17 1 31 16 18 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 20 21 ar 36 20 36 1 37 21 22 ar 38 21 37 1 39 22 23 ar 40 22 38 1 41 23 39 1 @MOLECULE ZINC13336508 81 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2092 1.5479 -0.0392 C.3 1 <0> -0.1535 2 C2 0.2849 0.0093 -0.0372 C.3 1 <0> -0.0201 3 C3 -1.1048 -0.5613 -0.2420 C.3 1 <0> -0.1085 4 C4 -1.9841 -0.5421 1.0064 C.3 1 <0> -0.1038 5 C5 -1.3184 0.1578 2.1765 C.3 1 <0> -0.0609 6 H1 -1.1453 1.2197 1.8787 H 1 <0> 0.0712 7 C6 0.0343 -0.4540 2.4813 C.3 1 <0> -0.0282 8 C7 0.9349 -0.4773 1.2443 C.3 1 <0> -0.0688 9 H2 1.2253 -1.5427 1.1152 H 1 <0> 0.0710 10 C8 2.2261 0.3015 1.4844 C.3 1 <0> -0.0733 11 C9 3.0576 0.3143 0.2331 C.2 1 <0> -0.1984 12 C10 2.6181 0.0735 -0.9741 C.2 1 <0> -0.0633 13 C11 1.1961 -0.3621 -1.2174 C.3 1 <0> -0.0045 14 C12 0.6471 0.2130 -2.5154 C.3 1 <0> -0.1044 15 C13 1.6080 -0.0749 -3.6686 C.3 1 <0> -0.0968 16 C14 2.9365 0.6442 -3.4173 C.3 1 <0> -0.1060 17 C15 3.5834 0.1575 -2.1291 C.3 1 <0> -0.0144 18 H3 3.9242 -0.8878 -2.3278 H 1 <0> 0.0674 19 C16 4.8346 0.9514 -1.8025 C.3 1 <0> -0.0957 20 C17 4.6989 2.4605 -1.8926 C.3 1 <0> -0.0486 21 C18 4.0014 2.8988 -3.1782 C.3 1 <0> -0.0984 22 C19 2.6849 2.1492 -3.3567 C.3 1 <0> -0.0838 23 C20 6.1188 3.0678 -1.9012 C.3 1 <0> -0.1439 24 C21 3.9585 3.0388 -0.6848 C.3 1 <0> -0.1370 25 C22 3.8522 0.3348 -4.5855 C.2 1 <0> 0.5056 26 O1 3.5259 0.6524 -5.7165 O.co2 1 <0> -0.7012 27 O2 4.9147 -0.2316 -4.3938 O.co2 1 <0> -0.6949 28 C23 1.2281 -1.8889 -1.3530 C.3 1 <0> -0.1480 29 C24 0.7175 0.3356 3.5973 C.3 1 <0> -0.1026 30 C25 -0.1518 0.4262 4.8424 C.3 1 <0> 0.0866 31 H4 0.3454 1.1432 5.5332 H 1 <0> 0.0353 32 C26 -1.5362 0.9754 4.5503 C.3 1 <0> 0.0870 33 H5 -1.4522 2.0503 4.3261 H 1 <0> 0.0542 34 C27 -2.2405 0.2987 3.3783 C.3 1 <0> -0.0345 35 C28 -3.3967 1.2485 2.9670 C.3 1 <0> -0.1501 36 C29 -2.8842 -1.0110 3.8162 C.3 1 <0> -0.1394 37 O3 -2.3564 0.8435 5.7210 O.3 1 <0> -0.5614 38 O4 -0.2218 -0.8162 5.5345 O.3 1 <0> -0.5476 39 C30 -0.0916 -1.9250 2.9175 C.3 1 <0> -0.1515 40 H6 1.2119 1.9609 -0.1502 H 1 <0> 0.0665 41 H7 -0.4143 1.8799 -0.8693 H 1 <0> 0.0514 42 H8 -0.2233 1.8917 0.9004 H 1 <0> 0.0523 43 H9 -1.6172 0.0303 -1.0197 H 1 <0> 0.0563 44 H10 -1.0774 -1.5920 -0.6030 H 1 <0> 0.0636 45 H11 -2.9243 -0.0397 0.7465 H 1 <0> 0.0562 46 H12 -2.2326 -1.5763 1.2665 H 1 <0> 0.0586 47 H13 2.0283 1.3187 1.8055 H 1 <0> 0.0684 48 H14 2.8042 -0.2005 2.2714 H 1 <0> 0.0567 49 H15 4.1133 0.5055 0.3692 H 1 <0> 0.1028 50 H16 -0.3170 -0.2598 -2.7379 H 1 <0> 0.0497 51 H17 0.4960 1.2881 -2.4617 H 1 <0> 0.0662 52 H18 1.7757 -1.1400 -3.7853 H 1 <0> 0.0533 53 H19 1.1683 0.3099 -4.5970 H 1 <0> 0.0589 54 H20 5.2170 0.6727 -0.8164 H 1 <0> 0.0447 55 H21 5.6303 0.6399 -2.5070 H 1 <0> 0.0799 56 H22 3.7827 3.9742 -3.1051 H 1 <0> 0.0400 57 H23 4.6570 2.7523 -4.0316 H 1 <0> 0.0627 58 H24 2.2122 2.4716 -4.2893 H 1 <0> 0.0525 59 H25 2.0122 2.3800 -2.5319 H 1 <0> 0.0491 60 H26 6.6714 2.6877 -2.7603 H 1 <0> 0.0540 61 H27 6.0492 4.1537 -1.9655 H 1 <0> 0.0449 62 H28 6.6380 2.7907 -0.9837 H 1 <0> 0.0452 63 H29 4.5066 2.7988 0.2264 H 1 <0> 0.0444 64 H30 3.8831 4.1212 -0.7889 H 1 <0> 0.0397 65 H31 2.9585 2.6084 -0.6313 H 1 <0> 0.0644 66 H32 0.2189 -2.2588 -1.5340 H 1 <0> 0.0536 67 H33 1.8718 -2.1662 -2.1877 H 1 <0> 0.0602 68 H34 1.6162 -2.3273 -0.4336 H 1 <0> 0.0525 69 H35 1.6653 -0.1461 3.8525 H 1 <0> 0.0779 70 H36 0.9280 1.3501 3.2416 H 1 <0> 0.0777 71 H37 -3.9348 0.8208 2.1210 H 1 <0> 0.0574 72 H38 -4.0803 1.3736 3.8067 H 1 <0> 0.0570 73 H39 -2.9871 2.2183 2.6843 H 1 <0> 0.0485 74 H40 -2.1200 -1.6732 4.2232 H 1 <0> 0.0709 75 H41 -3.6347 -0.8093 4.5805 H 1 <0> 0.0557 76 H42 -3.3584 -1.4875 2.9582 H 1 <0> 0.0495 77 H43 -2.0178 1.3160 6.4937 H 1 <0> 0.3713 78 H44 -0.7679 -0.7918 6.3321 H 1 <0> 0.3732 79 H45 -0.6762 -2.4741 2.1794 H 1 <0> 0.0478 80 H46 0.9017 -2.3670 2.9960 H 1 <0> 0.0462 81 H47 -0.5894 -1.9755 3.8859 H 1 <0> 0.0833 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 34 1 16 5 7 1 17 7 8 1 18 7 29 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 47 1 24 10 48 1 25 11 12 2 26 11 49 1 27 12 17 1 28 12 13 1 29 13 14 1 30 13 28 1 31 14 15 1 32 14 50 1 33 14 51 1 34 15 16 1 35 15 52 1 36 15 53 1 37 16 22 1 38 16 17 1 39 16 25 1 40 17 18 1 41 17 19 1 42 19 20 1 43 19 54 1 44 19 55 1 45 20 21 1 46 20 23 1 47 20 24 1 48 21 22 1 49 21 56 1 50 21 57 1 51 22 58 1 52 22 59 1 53 23 60 1 54 23 61 1 55 23 62 1 56 24 63 1 57 24 64 1 58 24 65 1 59 25 26 2 60 25 27 1 61 28 66 1 62 28 67 1 63 28 68 1 64 29 30 1 65 29 69 1 66 29 70 1 67 30 31 1 68 30 32 1 69 30 38 1 70 32 33 1 71 32 34 1 72 32 37 1 73 34 35 1 74 34 36 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 @MOLECULE ZINC13336510 81 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2889 1.5410 -0.1840 C.3 1 <0> -0.1430 2 C2 0.3792 0.0031 -0.1980 C.3 1 <0> -0.0212 3 C3 -1.0081 -0.5742 -0.3982 C.3 1 <0> -0.1058 4 C4 -1.9109 -0.4763 0.8294 C.3 1 <0> -0.1022 5 C5 -1.2197 0.1499 2.0273 C.3 1 <0> -0.0626 6 H1 -1.0104 1.2167 1.7794 H 1 <0> 0.0745 7 C6 0.1095 -0.5208 2.3062 C.3 1 <0> -0.0270 8 C7 1.0305 -0.4812 1.0858 C.3 1 <0> -0.0670 9 H2 1.3686 -1.5294 0.9345 H 1 <0> 0.0661 10 C8 2.2878 0.3455 1.3560 C.3 1 <0> -0.0742 11 C9 3.1542 0.3211 0.1260 C.2 1 <0> -0.1903 12 C10 2.7305 0.0009 -1.0628 C.2 1 <0> -0.0664 13 C11 1.3004 -0.3604 -1.3721 C.3 1 <0> 0.0048 14 C12 0.8154 0.2753 -2.6663 C.3 1 <0> -0.1085 15 C13 1.8443 0.1651 -3.7911 C.3 1 <0> -0.0827 16 C14 3.1765 0.7870 -3.3644 C.3 1 <0> -0.1171 17 C15 3.7307 -0.0351 -2.2028 C.3 1 <0> -0.0192 18 H3 3.8330 -1.0799 -2.5302 H 1 <0> 0.0520 19 C16 5.0887 0.4835 -1.7593 C.3 1 <0> -0.0929 20 C17 6.0805 0.4783 -2.9233 C.3 1 <0> -0.0505 21 C18 5.5285 1.2663 -4.1075 C.3 1 <0> -0.1005 22 C19 4.1579 0.7525 -4.5351 C.3 1 <0> -0.0858 23 C20 6.3902 -0.9581 -3.3465 C.3 1 <0> -0.1392 24 C21 7.3860 1.1412 -2.4575 C.3 1 <0> -0.1379 25 C22 2.9503 2.2141 -2.9442 C.2 1 <0> 0.5164 26 O1 1.8286 2.6903 -2.9820 O.co2 1 <0> -0.6912 27 O2 3.8888 2.8942 -2.5658 O.co2 1 <0> -0.6899 28 C23 1.2737 -1.8813 -1.5704 C.3 1 <0> -0.1458 29 C24 0.8059 0.1627 3.4828 C.3 1 <0> -0.1043 30 C25 -0.0765 0.2101 4.7206 C.3 1 <0> 0.0874 31 H4 0.4427 0.8522 5.4654 H 1 <0> 0.0358 32 C26 -1.4264 0.8459 4.4433 C.3 1 <0> 0.0863 33 H5 -1.2850 1.9236 4.2734 H 1 <0> 0.0559 34 C27 -2.1446 0.2601 3.2311 C.3 1 <0> -0.0345 35 C28 -3.2649 1.2685 2.8647 C.3 1 <0> -0.1501 36 C29 -2.8338 -1.0491 3.5976 C.3 1 <0> -0.1395 37 O3 -2.2673 0.6964 5.5968 O.3 1 <0> -0.5620 38 O4 -0.2196 -1.0730 5.3225 O.3 1 <0> -0.5479 39 C30 -0.0695 -2.0146 2.6340 C.3 1 <0> -0.1495 40 H6 1.2865 1.9646 -0.3006 H 1 <0> 0.0709 41 H7 -0.3459 1.8752 -1.0046 H 1 <0> 0.0548 42 H8 -0.1376 1.8714 0.7631 H 1 <0> 0.0434 43 H9 -1.5013 -0.0332 -1.2224 H 1 <0> 0.0574 44 H10 -0.9776 -1.6277 -0.6868 H 1 <0> 0.0582 45 H11 -2.7908 0.1161 0.5499 H 1 <0> 0.0547 46 H12 -2.2650 -1.4849 1.0697 H 1 <0> 0.0571 47 H13 2.0578 1.3638 1.6360 H 1 <0> 0.0700 48 H14 2.8523 -0.1218 2.1741 H 1 <0> 0.0558 49 H15 4.1944 0.5873 0.2509 H 1 <0> 0.1030 50 H16 -0.0897 -0.2725 -2.9926 H 1 <0> 0.0256 51 H17 0.5196 1.3118 -2.5615 H 1 <0> 0.1156 52 H18 2.0020 -0.8785 -4.0578 H 1 <0> 0.0310 53 H19 1.4736 0.7007 -4.6707 H 1 <0> 0.0483 54 H20 5.0054 1.4907 -1.3528 H 1 <0> 0.0926 55 H21 5.4808 -0.1710 -0.9686 H 1 <0> 0.0348 56 H22 5.4759 2.3243 -3.8506 H 1 <0> 0.0914 57 H23 6.2238 1.1630 -4.9508 H 1 <0> 0.0311 58 H24 4.2346 -0.2654 -4.9168 H 1 <0> 0.0395 59 H25 3.7689 1.3910 -5.3374 H 1 <0> 0.0440 60 H26 5.4699 -1.4511 -3.6596 H 1 <0> 0.0528 61 H27 7.0974 -0.9481 -4.1759 H 1 <0> 0.0446 62 H28 6.8242 -1.4991 -2.5055 H 1 <0> 0.0446 63 H29 7.7974 0.5824 -1.6168 H 1 <0> 0.0434 64 H30 8.1042 1.1451 -3.2774 H 1 <0> 0.0435 65 H31 7.1826 2.1662 -2.1477 H 1 <0> 0.0582 66 H32 0.2548 -2.2015 -1.7880 H 1 <0> 0.0519 67 H33 1.9247 -2.1508 -2.4020 H 1 <0> 0.0512 68 H34 1.6226 -2.3723 -0.6619 H 1 <0> 0.0485 69 H35 1.7282 -0.3766 3.7166 H 1 <0> 0.0764 70 H36 1.0677 1.1870 3.1966 H 1 <0> 0.0797 71 H37 -3.8119 0.9037 1.9953 H 1 <0> 0.0571 72 H38 -3.9491 1.3732 3.7068 H 1 <0> 0.0563 73 H39 -2.8209 2.2370 2.6346 H 1 <0> 0.0498 74 H40 -2.0936 -1.7576 3.9693 H 1 <0> 0.0713 75 H41 -3.5792 -0.8632 4.3708 H 1 <0> 0.0550 76 H42 -3.3213 -1.4626 2.7148 H 1 <0> 0.0492 77 H43 -1.9146 1.1095 6.3969 H 1 <0> 0.3707 78 H44 -0.7760 -1.0766 6.1134 H 1 <0> 0.3723 79 H45 -0.6565 -2.4911 1.8489 H 1 <0> 0.0472 80 H46 0.9082 -2.4923 2.6973 H 1 <0> 0.0444 81 H47 -0.5868 -2.1178 3.5878 H 1 <0> 0.0822 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 34 1 16 5 7 1 17 7 8 1 18 7 29 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 47 1 24 10 48 1 25 11 12 2 26 11 49 1 27 12 17 1 28 12 13 1 29 13 14 1 30 13 28 1 31 14 15 1 32 14 50 1 33 14 51 1 34 15 16 1 35 15 52 1 36 15 53 1 37 16 22 1 38 16 17 1 39 16 25 1 40 17 18 1 41 17 19 1 42 19 20 1 43 19 54 1 44 19 55 1 45 20 21 1 46 20 23 1 47 20 24 1 48 21 22 1 49 21 56 1 50 21 57 1 51 22 58 1 52 22 59 1 53 23 60 1 54 23 61 1 55 23 62 1 56 24 63 1 57 24 64 1 58 24 65 1 59 25 26 2 60 25 27 1 61 28 66 1 62 28 67 1 63 28 68 1 64 29 30 1 65 29 69 1 66 29 70 1 67 30 31 1 68 30 32 1 69 30 38 1 70 32 33 1 71 32 34 1 72 32 37 1 73 34 35 1 74 34 36 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 @MOLECULE ZINC12428433 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3954 0.0097 C.ar 1 <0> -0.0904 2 C2 1.1670 2.0999 0.0022 C.ar 1 <0> -0.1322 3 C3 2.3804 1.4253 -0.0135 C.ar 1 <0> 0.0958 4 C4 2.4078 0.0306 -0.0212 C.ar 1 <0> 0.0793 5 C5 1.2266 -0.6835 -0.0138 C.ar 1 <0> -0.1038 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0735 7 C7 -1.2589 -0.7581 0.0105 C.2 1 <0> -0.0126 8 C8 -2.4394 -0.1004 0.0257 C.2 1 <0> -0.2314 9 C9 -3.6941 -0.8507 0.0342 C.2 1 <0> 0.4226 10 O1 -3.6755 -2.0687 0.0275 O.2 1 <0> -0.4421 11 C10 -4.9819 -0.1332 0.0508 C.ar 1 <0> -0.2013 12 C11 -5.0066 1.2652 0.0527 C.ar 1 <0> -0.0413 13 C12 -6.2101 1.9309 0.0678 C.ar 1 <0> -0.1682 14 C13 -7.4056 1.2179 0.0812 C.ar 1 <0> 0.1575 15 C14 -7.3926 -0.1691 0.0794 C.ar 1 <0> -0.1902 16 C15 -6.1880 -0.8506 0.0589 C.ar 1 <0> 0.1855 17 O2 -6.1733 -2.2072 0.0519 O.3 1 <0> -0.4786 18 O3 -8.5888 1.8827 0.0964 O.3 1 <0> -0.4961 19 O4 3.5988 -0.6258 -0.0366 O.3 1 <0> -0.4857 20 O5 3.5442 2.1254 -0.0217 O.3 1 <0> -0.4865 21 H1 -0.9592 1.9228 0.0261 H 1 <0> 0.1364 22 H2 1.1512 3.1797 0.0081 H 1 <0> 0.1394 23 H3 1.2466 -1.7633 -0.0205 H 1 <0> 0.1407 24 H4 -1.2424 -1.8380 0.0045 H 1 <0> 0.1381 25 H5 -2.4560 0.9794 0.0317 H 1 <0> 0.1347 26 H6 -4.0812 1.8220 0.0427 H 1 <0> 0.1409 27 H7 -6.2276 3.0108 0.0696 H 1 <0> 0.1396 28 H8 -8.3229 -0.7176 0.0899 H 1 <0> 0.1426 29 H9 -6.1604 -2.6050 0.9333 H 1 <0> 0.3992 30 H10 -8.9423 2.0766 -0.7825 H 1 <0> 0.4001 31 H11 3.9520 -0.8204 0.8423 H 1 <0> 0.3901 32 H12 3.8902 2.3237 0.8592 H 1 <0> 0.3914 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 26 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 28 1 29 16 17 1 30 17 29 1 31 18 30 1 32 19 31 1 33 20 32 1 @MOLECULE ZINC04521558 18 18 0 0 0 SMALL USER_CHARGES (6S)-6-methyltetrahydropyran-2-one @ATOM 1 C1 1.4222 1.6166 -0.0028 C.3 1 <0> -0.1514 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1003 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0794 4 C3 -0.7318 1.5808 1.2659 C.3 1 <0> -0.1596 5 C4 -2.1828 1.0902 1.2476 C.3 1 <0> -0.1236 6 C5 -2.8800 1.6426 -0.0017 C.3 1 <0> -0.1685 7 C6 -2.0403 1.2932 -1.2107 C.2 1 <0> 0.4868 8 O1 -2.5376 0.7821 -2.1860 O.2 1 <0> -0.4563 9 O2 -0.7189 1.5690 -1.1692 O.3 1 <0> -0.3767 10 H2 1.9497 1.2560 0.8802 H 1 <0> 0.0824 11 H3 1.9327 1.2655 -0.8996 H 1 <0> 0.0704 12 H4 1.4065 2.7065 0.0032 H 1 <0> 0.0696 13 H5 -0.2274 1.1914 2.1502 H 1 <0> 0.0917 14 H6 -0.7167 2.6705 1.2885 H 1 <0> 0.0830 15 H7 -2.1992 0.0006 1.2228 H 1 <0> 0.0732 16 H8 -2.6989 1.4441 2.1400 H 1 <0> 0.0869 17 H9 -3.8685 1.1938 -0.0992 H 1 <0> 0.1047 18 H10 -2.9743 2.7255 0.0792 H 1 <0> 0.1078 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 9 1 @MOLECULE ZINC04521557 18 18 0 0 0 SMALL USER_CHARGES (6R)-6-methyltetrahydropyran-2-one @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1515 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1004 3 H1 -1.0202 -0.3822 0.0097 H 1 <0> 0.0795 4 C3 0.7450 -0.5125 1.2406 C.3 1 <0> -0.1597 5 C4 0.8098 -2.0424 1.2014 C.3 1 <0> -0.1235 6 C5 1.5541 -2.4775 -0.0669 C.3 1 <0> -0.1687 7 C6 0.9044 -1.8048 -1.2560 C.2 1 <0> 0.4870 8 O1 0.5890 -2.4404 -2.2339 O.2 1 <0> -0.4565 9 O2 0.6856 -0.4746 -1.1936 O.3 1 <0> -0.3767 10 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0696 11 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0704 12 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0824 13 H5 1.7563 -0.1058 1.2505 H 1 <0> 0.0830 14 H6 0.2159 -0.1934 2.1385 H 1 <0> 0.0917 15 H7 1.3416 -2.4077 2.0800 H 1 <0> 0.0869 16 H8 -0.2010 -2.4502 1.1892 H 1 <0> 0.0732 17 H9 2.5995 -2.1761 -0.0006 H 1 <0> 0.1077 18 H10 1.4905 -3.5600 -0.1768 H 1 <0> 0.1047 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 9 1 @MOLECULE ZINC05513130 47 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6982 2.5106 1.2370 C.3 1 <0> -0.1538 2 C2 -1.4328 1.0096 1.1048 C.3 1 <0> -0.1257 3 C3 -2.7641 0.2645 0.9893 C.3 1 <0> -0.1211 4 C4 -2.4987 -1.2365 0.8571 C.3 1 <0> -0.1174 5 C5 -3.8301 -1.9816 0.7417 C.3 1 <0> -0.1457 6 C6 -3.5647 -3.4826 0.6095 C.3 1 <0> 0.1375 7 H1 -2.9500 -3.8179 1.4448 H 1 <0> 0.1059 8 C7 -4.8748 -4.2272 0.6192 C.2 1 <0> -0.2022 9 C8 -5.1772 -5.0529 -0.3769 C.2 1 <0> -0.1072 10 C9 -6.4562 -5.7797 -0.3673 C.2 1 <0> -0.1537 11 C10 -6.7586 -6.6055 -1.3634 C.2 1 <0> -0.1134 12 C11 -8.0687 -7.3500 -1.3536 C.3 1 <0> -0.0765 13 C12 -8.8138 -7.0726 -2.6339 C.2 1 <0> -0.1769 14 C13 -9.2562 -8.0671 -3.3629 C.2 1 <0> -0.1332 15 C14 -9.1721 -9.4788 -2.8422 C.3 1 <0> -0.1070 16 C15 -10.5559 -10.1285 -2.9044 C.3 1 <0> -0.0866 17 C16 -10.4707 -11.5617 -2.3758 C.3 1 <0> -0.1841 18 C17 -11.8336 -12.2017 -2.4370 C.2 1 <0> 0.4877 19 O1 -12.7851 -11.5700 -2.8639 O.co2 1 <0> -0.6997 20 O2 -11.9849 -13.3511 -2.0597 O.co2 1 <0> -0.7090 21 O3 -2.8803 -3.7389 -0.6185 O.3 1 <0> -0.5591 22 H2 -0.7497 3.0414 1.3192 H 1 <0> 0.0527 23 H3 -2.2368 2.8632 0.3574 H 1 <0> 0.0531 24 H4 -2.2971 2.6965 2.1286 H 1 <0> 0.0530 25 H5 -0.8339 0.8236 0.2132 H 1 <0> 0.0608 26 H6 -0.8942 0.6570 1.9843 H 1 <0> 0.0603 27 H7 -3.3630 0.4504 1.8809 H 1 <0> 0.0600 28 H8 -3.3028 0.6171 0.1098 H 1 <0> 0.0602 29 H9 -1.8998 -1.4224 -0.0344 H 1 <0> 0.0682 30 H10 -1.9601 -1.5891 1.7367 H 1 <0> 0.0609 31 H11 -4.4290 -1.7957 1.6332 H 1 <0> 0.0722 32 H12 -4.3687 -1.6290 -0.1379 H 1 <0> 0.0662 33 H13 -5.5680 -4.0896 1.4359 H 1 <0> 0.1162 34 H14 -4.4840 -5.1905 -1.1935 H 1 <0> 0.1184 35 H15 -7.1494 -5.6422 0.4494 H 1 <0> 0.1116 36 H16 -6.0654 -6.7430 -2.1801 H 1 <0> 0.1109 37 H17 -7.8781 -8.4199 -1.2687 H 1 <0> 0.0925 38 H18 -8.6682 -7.0194 -0.5054 H 1 <0> 0.0725 39 H19 -8.9829 -6.0540 -2.9503 H 1 <0> 0.1054 40 H20 -9.6811 -7.8752 -4.3371 H 1 <0> 0.1086 41 H21 -8.4744 -10.0507 -3.4539 H 1 <0> 0.0652 42 H22 -8.8233 -9.4650 -1.8096 H 1 <0> 0.0698 43 H23 -11.2537 -9.5566 -2.2927 H 1 <0> 0.0590 44 H24 -10.9048 -10.1422 -3.9370 H 1 <0> 0.0590 45 H25 -9.7729 -12.1337 -2.9874 H 1 <0> 0.0553 46 H26 -10.1218 -11.5480 -1.3432 H 1 <0> 0.0548 47 H27 -3.3699 -3.4653 -1.4062 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 8 1 19 6 21 1 20 8 9 2 21 8 33 1 22 9 10 1 23 9 34 1 24 10 11 2 25 10 35 1 26 11 12 1 27 11 36 1 28 12 13 1 29 12 37 1 30 12 38 1 31 13 14 2 32 13 39 1 33 14 15 1 34 14 40 1 35 15 16 1 36 15 41 1 37 15 42 1 38 16 17 1 39 16 43 1 40 16 44 1 41 17 18 1 42 17 45 1 43 17 46 1 44 18 19 2 45 18 20 1 46 21 47 1 @MOLECULE ZINC38140720 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0226 1.8187 0.0120 C.3 1 <0> -1.3035 2 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.2267 3 O1 0.7354 -0.5093 -1.2870 O.2 1 <0> -1.1719 4 O2 0.7598 -0.5230 1.2712 O.3 1 <0> -1.1719 5 O3 -1.4677 -0.5463 0.0132 O.3 1 <0> -1.2127 6 P2 1.6876 2.4497 -0.0009 P.3 1 <0> 2.2465 7 O4 2.4349 1.9379 1.2508 O.2 1 <0> -1.0903 8 O5 2.4108 1.9515 -1.2720 O.3 1 <0> -1.0903 9 O6 1.6658 4.0596 0.0079 O.3 1 <0> -0.9149 10 H1 -0.5498 2.1798 -0.8710 H 1 <0> 0.0476 11 H2 -0.5328 2.1703 0.9088 H 1 <0> 0.0476 12 H3 2.5437 4.4649 0.0017 H 1 <0> 0.3869 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 2 5 1 8 6 7 2 9 6 8 1 10 6 9 1 11 9 12 1 @MOLECULE ZINC06627681 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0239 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3021 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1549 4 C3 -2.3748 0.1005 0.0195 C.ar 1 <0> -0.2271 5 C4 -3.5982 -0.5428 0.0277 C.ar 1 <0> -0.0020 6 C5 -3.6572 -1.9238 0.0266 C.ar 1 <0> -0.2327 7 C6 -2.4882 -2.6696 0.0172 C.ar 1 <0> 0.1543 8 C7 -1.2561 -2.0266 0.0032 C.ar 1 <0> 0.0227 9 O2 -0.1065 -2.7549 -0.0117 O.3 1 <0> -0.3126 10 C8 0.4536 -3.1089 1.2544 C.3 1 <0> 0.0351 11 O3 -2.5472 -4.0282 0.0166 O.3 1 <0> -0.3013 12 C9 -3.8474 -4.6211 0.0259 C.3 1 <0> 0.0236 13 C10 -4.8712 0.2637 0.0384 C.3 1 <0> -0.0163 14 C11 -5.3062 0.5346 -1.3789 C.ar 1 <0> -0.3083 15 C12 -4.9545 1.7101 -2.0132 C.ar 1 <0> 0.2250 16 N1 -5.3522 1.9181 -3.2597 N.ar 1 <0> -0.6043 17 C13 -6.0798 1.0161 -3.9019 C.ar 1 <0> 0.6032 18 N2 -6.4382 -0.1231 -3.3293 N.ar 1 <0> -0.6263 19 C14 -6.0690 -0.3996 -2.0826 C.ar 1 <0> 0.4894 20 N3 -6.4404 -1.5946 -1.4883 N.pl3 1 <0> -0.8360 21 N4 -6.4756 1.2708 -5.2034 N.pl3 1 <0> -0.8207 22 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1035 23 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0589 24 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0581 25 H4 -2.3329 1.1797 0.0207 H 1 <0> 0.1363 26 H5 -4.6151 -2.4227 0.0334 H 1 <0> 0.1280 27 H6 -0.2648 -3.7070 1.8151 H 1 <0> 0.0438 28 H7 1.3650 -3.6864 1.0998 H 1 <0> 0.0924 29 H8 0.6878 -2.2033 1.8141 H 1 <0> 0.0441 30 H9 -4.3845 -4.3050 0.9202 H 1 <0> 0.0570 31 H10 -4.3978 -4.3036 -0.8597 H 1 <0> 0.0568 32 H11 -3.7517 -5.7069 0.0243 H 1 <0> 0.1041 33 H12 -5.6506 -0.2944 0.5572 H 1 <0> 0.0773 34 H13 -4.6980 1.2092 0.5523 H 1 <0> 0.0904 35 H14 -4.3619 2.4519 -1.4984 H 1 <0> 0.1633 36 H15 -6.1706 -1.7873 -0.5767 H 1 <0> 0.4079 37 H16 -6.2200 2.1014 -5.6342 H 1 <0> 0.4156 38 H17 -7.0085 0.6187 -5.6847 H 1 <0> 0.4133 39 H18 -6.9704 -2.2385 -1.9837 H 1 <0> 0.4067 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 27 1 19 10 28 1 20 10 29 1 21 11 12 1 22 12 30 1 23 12 31 1 24 12 32 1 25 13 14 1 26 13 33 1 27 13 34 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 35 1 32 16 17 ar 33 17 18 ar 34 17 21 1 35 18 19 ar 36 19 20 1 37 20 36 1 38 20 39 1 39 21 37 1 40 21 38 1 @MOLECULE ZINC01680423 18 18 0 0 0 SMALL USER_CHARGES benzene-1,3-disulfonic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1813 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.0074 3 C3 -1.2377 3.1328 0.0294 C.ar 1 <0> -0.6910 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> 0.0564 5 C5 1.1563 3.1654 0.0081 C.ar 1 <0> -0.6910 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.0075 7 S1 2.6701 4.0671 -0.0004 S.o2 1 <0> 2.7050 8 O1 2.3866 5.3418 0.5599 O.2 1 <0> -1.0551 9 O2 3.6611 3.2020 0.5371 O.2 1 <0> -1.0663 10 S2 -2.7754 3.9930 0.0488 S.o2 1 <0> 2.7051 11 O3 -3.7327 3.1010 0.6030 O.2 1 <0> -1.0663 12 O4 -2.5168 5.2747 0.6050 O.2 1 <0> -1.0551 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1181 14 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1291 15 H3 -0.0647 4.9201 0.0295 H 1 <0> 0.1439 16 H4 2.1175 1.2560 -0.0111 H 1 <0> 0.1292 17 O5 3.0439 4.3052 -1.4564 O.3 1 <0> -1.0828 18 O6 -3.1814 4.2214 -1.4002 O.3 1 <0> -1.0828 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 2 15 7 17 1 16 10 11 2 17 10 12 2 18 10 18 1 @MOLECULE ZINC06576154 19 20 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one @ATOM 1 C1 0.0678 -2.7724 -0.0300 C.ar 1 <0> -0.1068 2 C2 -0.9472 -2.1096 0.6353 C.ar 1 <0> -0.1094 3 C3 -0.9822 -0.7270 0.6531 C.ar 1 <0> -0.1049 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0790 5 C5 1.0249 -0.6722 -0.6691 C.ar 1 <0> 0.0957 6 C6 1.0548 -2.0569 -0.6829 C.ar 1 <0> -0.1220 7 N1 2.0152 0.0725 -1.3254 N.am 1 <0> -0.6507 8 C7 2.1437 1.3865 -1.0391 C.2 1 <0> 0.5109 9 O1 2.9728 2.0573 -1.6169 O.2 1 <0> -0.4927 10 C8 1.2521 2.0158 0.0009 C.3 1 <0> 0.2556 11 H1 1.1104 3.0709 -0.2330 H 1 <0> 0.1519 12 O2 -0.0164 1.3556 0.0095 O.3 1 <0> -0.3213 13 O3 1.8614 1.8921 1.2876 O.3 1 <0> -0.5541 14 H2 0.0900 -3.8521 -0.0395 H 1 <0> 0.1349 15 H3 -1.7157 -2.6737 1.1428 H 1 <0> 0.1365 16 H4 -1.7763 -0.2126 1.1738 H 1 <0> 0.1403 17 H5 1.8469 -2.5763 -1.2018 H 1 <0> 0.1351 18 H6 2.5989 -0.3492 -1.9753 H 1 <0> 0.4202 19 H7 1.3433 2.2784 2.0069 H 1 <0> 0.4019 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 12 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 am 14 7 18 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 19 1 @MOLECULE ZINC02557414 44 45 0 0 0 SMALL USER_CHARGES 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol @ATOM 1 C1 0.2353 1.6679 -3.3517 C.ar 1 <0> -0.0992 2 C2 0.3877 3.0389 -3.2571 C.ar 1 <0> -0.1230 3 C3 0.8538 3.6057 -2.0852 C.ar 1 <0> -0.0641 4 C4 1.1684 2.8031 -1.0058 C.ar 1 <0> -0.1456 5 C5 1.0122 1.4276 -1.0967 C.ar 1 <0> 0.1062 6 C6 0.5493 0.8609 -2.2754 C.ar 1 <0> -0.1500 7 O1 1.3164 0.6363 -0.0346 O.3 1 <0> -0.5002 8 C7 1.0183 5.1004 -1.9853 C.3 1 <0> -0.0809 9 C8 -0.2805 5.7230 -1.4693 C.3 1 <0> -0.0713 10 H1 -1.1087 5.4187 -2.1093 H 1 <0> 0.0922 11 C9 -0.5405 5.2479 -0.0384 C.3 1 <0> 0.0732 12 O2 -1.7864 5.7768 0.4202 O.3 1 <0> -0.5692 13 C10 -0.1568 7.2479 -1.4858 C.3 1 <0> -0.0713 14 H2 -1.0397 7.6891 -1.0232 H 1 <0> 0.0921 15 C11 1.0909 7.6668 -0.7057 C.3 1 <0> -0.0809 16 C12 1.1467 9.1702 -0.6171 C.ar 1 <0> -0.0641 17 C13 0.5466 9.8223 0.4442 C.ar 1 <0> -0.1231 18 C14 0.5960 11.2015 0.5284 C.ar 1 <0> -0.0992 19 C15 1.2459 11.9315 -0.4479 C.ar 1 <0> -0.1500 20 C16 1.8493 11.2795 -1.5136 C.ar 1 <0> 0.1062 21 C17 1.8024 9.8952 -1.5932 C.ar 1 <0> -0.1456 22 O3 2.4892 11.9953 -2.4753 O.3 1 <0> -0.5002 23 C18 -0.0416 7.7346 -2.9317 C.3 1 <0> 0.0734 24 O4 -1.2321 7.3944 -3.6451 O.3 1 <0> -0.5691 25 H3 -0.1293 1.2276 -4.2680 H 1 <0> 0.1275 26 H4 0.1420 3.6681 -4.0997 H 1 <0> 0.1255 27 H5 1.5318 3.2464 -0.0904 H 1 <0> 0.1263 28 H6 0.4305 -0.2100 -2.3500 H 1 <0> 0.1277 29 H7 2.2353 0.3353 -0.0188 H 1 <0> 0.3910 30 H8 1.8307 5.3312 -1.2963 H 1 <0> 0.0771 31 H9 1.2501 5.5070 -2.9697 H 1 <0> 0.0829 32 H10 -0.5788 4.1587 -0.0185 H 1 <0> 0.0507 33 H11 0.2628 5.5951 0.6114 H 1 <0> 0.0450 34 H12 -2.0162 5.5158 1.3225 H 1 <0> 0.3783 35 H13 1.0503 7.2449 0.2985 H 1 <0> 0.0829 36 H14 1.9801 7.2998 -1.2182 H 1 <0> 0.0771 37 H15 0.0380 9.2535 1.2085 H 1 <0> 0.1254 38 H16 0.1265 11.7086 1.3583 H 1 <0> 0.1275 39 H17 1.2846 13.0087 -0.3816 H 1 <0> 0.1277 40 H18 2.2748 9.3851 -2.4196 H 1 <0> 0.1263 41 H19 3.4268 12.1474 -2.2940 H 1 <0> 0.3910 42 H20 0.0912 8.8165 -2.9414 H 1 <0> 0.0506 43 H21 0.8158 7.2590 -3.4079 H 1 <0> 0.0450 44 H22 -1.2290 7.6732 -4.5711 H 1 <0> 0.3784 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 11 1 19 9 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 34 1 24 13 14 1 25 13 15 1 26 13 23 1 27 15 16 1 28 15 35 1 29 15 36 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 37 1 34 18 19 ar 35 18 38 1 36 19 20 ar 37 19 39 1 38 20 21 ar 39 20 22 1 40 21 40 1 41 22 41 1 42 23 24 1 43 23 42 1 44 23 43 1 45 24 44 1 @MOLECULE ZINC00056770 40 41 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-methyl-pentanoic acid @ATOM 1 C1 -0.4477 4.7995 -2.4007 C.3 1 <0> -0.1478 2 C2 -0.2791 3.8349 -1.2251 C.3 1 <0> -0.1267 3 C3 -1.4284 2.8250 -1.2251 C.3 1 <0> -0.0752 4 H1 -2.3797 3.3571 -1.2177 H 1 <0> 0.0573 5 C4 -1.3413 1.9533 -2.4795 C.3 1 <0> -0.1447 6 C5 -1.3295 1.9397 0.0189 C.3 1 <0> 0.1020 7 H2 -1.3915 2.5607 0.9126 H 1 <0> 0.0835 8 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4650 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6327 10 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7054 11 C7 -2.8635 0.4451 1.1808 C.2 1 <0> 0.5132 12 O2 -2.3426 0.7710 2.2265 O.2 1 <0> -0.5363 13 C8 -3.9956 -0.5496 1.1808 C.3 1 <0> -0.0646 14 C9 -4.2845 -0.9819 2.5953 C.2 1 <0> -0.1435 15 C10 -3.8043 -2.0743 3.2102 C.2 1 <0> 0.0630 16 N2 -4.2827 -2.1371 4.4906 N.pl3 1 <0> -0.5957 17 H3 -4.0726 -2.8354 5.1303 H 1 <0> 0.4138 18 C11 -5.1102 -1.0639 4.7344 C.ar 1 <0> 0.0948 19 C12 -5.1476 -0.2931 3.5579 C.ar 1 <0> -0.0878 20 C13 -5.9164 0.8710 3.5120 C.ar 1 <0> -0.0652 21 C14 -6.6300 1.2566 4.6119 C.ar 1 <0> -0.1516 22 C15 -6.5968 0.4996 5.7746 C.ar 1 <0> -0.1046 23 C16 -5.8444 -0.6528 5.8418 C.ar 1 <0> -0.1330 24 H4 -0.4384 4.2385 -3.3352 H 1 <0> 0.0494 25 H5 -1.3960 5.3282 -2.3037 H 1 <0> 0.0404 26 H6 0.3711 5.5190 -2.4006 H 1 <0> 0.0470 27 H7 -0.2884 4.3959 -0.2906 H 1 <0> 0.0531 28 H8 0.6692 3.3062 -1.3220 H 1 <0> 0.1104 29 H9 -2.1601 1.2338 -2.4795 H 1 <0> 0.0434 30 H10 -1.4118 2.5840 -3.3658 H 1 <0> 0.0516 31 H11 -0.3901 1.4212 -2.4869 H 1 <0> 0.0640 32 H12 -2.8466 0.7121 -0.8174 H 1 <0> 0.3896 33 H13 -4.8853 -0.0875 0.7532 H 1 <0> 0.0929 34 H14 -3.7156 -1.4186 0.5853 H 1 <0> 0.0975 35 H15 -3.1376 -2.7957 2.7614 H 1 <0> 0.1701 36 H16 -5.9472 1.4650 2.6105 H 1 <0> 0.1179 37 H17 -7.2243 2.1577 4.5761 H 1 <0> 0.1186 38 H18 -7.1662 0.8171 6.6357 H 1 <0> 0.1207 39 H19 -5.8245 -1.2346 6.7515 H 1 <0> 0.1159 40 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7602 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 29 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 40 1 19 10 11 am 20 10 32 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 19 1 27 14 15 2 28 15 16 1 29 15 35 1 30 16 17 1 31 16 18 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 20 21 ar 36 20 36 1 37 21 22 ar 38 21 37 1 39 22 23 ar 40 22 38 1 41 23 39 1 @MOLECULE ZINC00388658 40 42 0 0 0 SMALL USER_CHARGES 3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one @ATOM 1 C1 -7.6150 -1.6803 -1.0425 C.ar 1 <0> -0.0986 2 C2 -6.3576 -1.1130 -1.1394 C.ar 1 <0> -0.1230 3 C3 -5.5002 -1.4962 -2.1539 C.ar 1 <0> -0.0712 4 C4 -5.8999 -2.4433 -3.0770 C.ar 1 <0> -0.1453 5 C5 -7.1587 -3.0177 -2.9789 C.ar 1 <0> 0.1097 6 C6 -8.0173 -2.6317 -1.9595 C.ar 1 <0> -0.1467 7 O1 -7.5524 -3.9532 -3.8826 O.3 1 <0> -0.4996 8 C7 -4.1306 -0.8759 -2.2565 C.3 1 <0> -0.0732 9 C8 -3.1327 -1.7061 -1.4467 C.3 1 <0> -0.1143 10 H1 -3.4979 -1.8625 -0.4316 H 1 <0> 0.1075 11 C9 -2.8516 -3.0567 -2.1395 C.3 1 <0> 0.0578 12 O2 -1.4058 -3.2350 -2.0505 O.3 1 <0> -0.3504 13 C10 -0.8240 -2.0229 -2.1051 C.2 1 <0> 0.4856 14 O3 0.2464 -1.7718 -2.6061 O.2 1 <0> -0.4350 15 C11 -1.7451 -1.0277 -1.4293 C.3 1 <0> -0.1444 16 H2 -1.7724 -0.0922 -1.9882 H 1 <0> 0.1182 17 C12 -1.2930 -0.7746 0.0103 C.3 1 <0> -0.0622 18 C13 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0782 19 C14 -0.0167 1.3786 0.0096 C.ar 1 <0> -0.1219 20 C15 1.1696 2.0884 0.0021 C.ar 1 <0> -0.1029 21 C16 2.3774 1.4175 -0.0131 C.ar 1 <0> -0.1447 22 C17 2.3989 0.0306 -0.0203 C.ar 1 <0> 0.1104 23 C18 1.2068 -0.6795 -0.0127 C.ar 1 <0> -0.1253 24 O4 3.5855 -0.6317 -0.0343 O.3 1 <0> -0.5005 25 H3 -8.2829 -1.3795 -0.2489 H 1 <0> 0.1287 26 H4 -6.0448 -0.3696 -0.4212 H 1 <0> 0.1268 27 H5 -5.2313 -2.7393 -3.8718 H 1 <0> 0.1279 28 H6 -8.9992 -3.0750 -1.8830 H 1 <0> 0.1290 29 H7 -7.9936 -3.5868 -4.6612 H 1 <0> 0.3928 30 H8 -4.1615 0.1402 -1.8632 H 1 <0> 0.0891 31 H9 -3.8200 -0.8519 -3.3011 H 1 <0> 0.0802 32 H10 -3.3654 -3.8640 -1.6177 H 1 <0> 0.1133 33 H11 -3.1665 -3.0199 -3.1824 H 1 <0> 0.0860 34 H12 -1.1453 -1.7280 0.5176 H 1 <0> 0.0820 35 H13 -2.0553 -0.1983 0.5346 H 1 <0> 0.0948 36 H14 -0.9597 1.9050 0.0170 H 1 <0> 0.1254 37 H15 1.1523 3.1683 0.0081 H 1 <0> 0.1280 38 H16 3.3039 1.9724 -0.0187 H 1 <0> 0.1284 39 H17 1.2209 -1.7594 -0.0179 H 1 <0> 0.1226 40 H18 3.9208 -0.8192 -0.9218 H 1 <0> 0.3932 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 15 1 19 9 11 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 13 1 24 13 14 2 25 13 15 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 34 1 30 17 35 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 36 1 35 20 21 ar 36 20 37 1 37 21 22 ar 38 21 38 1 39 22 23 ar 40 22 24 1 41 23 39 1 42 24 40 1 @MOLECULE ZINC03589203 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1660 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5139 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5579 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6940 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0915 6 H1 -0.5565 -2.5123 -0.3315 H 1 <0> 0.0944 7 C4 -0.5952 -2.6477 -2.4812 C.3 1 <0> -0.0460 8 S1 -2.3083 -2.0655 -2.6108 S.3 1 <0> -0.2625 9 C5 1.4431 -2.6201 -1.0692 C.2 1 <0> 0.4972 10 O2 2.3562 -1.8158 -0.9928 O.co2 1 <0> -0.6751 11 O3 1.6815 -3.8158 -1.0585 O.co2 1 <0> -0.6925 12 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0885 13 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0735 14 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0842 15 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3935 16 H6 -0.0188 -2.2718 -3.3265 H 1 <0> 0.0814 17 H7 -0.5804 -3.7376 -2.4872 H 1 <0> 0.1016 18 H8 -2.7363 -2.5716 -3.7811 H 1 <0> 0.0741 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 18 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC13543254 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3835 0.0096 C.ar 1 <0> -0.0751 2 C2 1.1489 2.0957 0.0023 C.ar 1 <0> -0.2174 3 C3 2.3757 1.4227 -0.0129 C.ar 1 <0> -0.0888 4 C4 3.6422 2.1573 -0.0205 C.2 1 <0> -0.0173 5 C5 4.8003 1.4523 -0.0350 C.2 1 <0> -0.2360 6 C6 4.7737 0.0412 -0.0424 C.2 1 <0> 0.5165 7 N1 3.6157 -0.6423 -0.0359 N.am 1 <0> -0.5946 8 C7 2.4035 0.0164 -0.0208 C.ar 1 <0> 0.0501 9 C8 1.2011 -0.6921 -0.0135 C.ar 1 <0> 0.2510 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2647 11 O1 1.2089 -2.0517 -0.0207 O.3 1 <0> -0.7231 12 O2 5.8264 -0.5731 -0.0554 O.2 1 <0> -0.5910 13 H1 -0.9622 1.9053 0.0260 H 1 <0> 0.0985 14 H2 1.1237 3.1754 0.0080 H 1 <0> 0.1050 15 H3 3.6537 3.2372 -0.0151 H 1 <0> 0.1307 16 H4 5.7467 1.9726 -0.0412 H 1 <0> 0.1391 17 H5 -0.9288 -0.5517 0.0079 H 1 <0> 0.1026 18 H6 3.6329 -1.6121 -0.0420 H 1 <0> 0.4146 @BOND 1 1 10 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 8 ar 7 3 4 1 8 4 5 2 9 4 15 1 10 5 6 1 11 5 16 1 12 6 7 am 13 6 12 2 14 7 8 1 15 7 18 1 16 8 9 ar 17 9 10 ar 18 9 11 1 19 10 17 1 @MOLECULE ZINC12243851 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3985 0.0097 C.2 1 <0> -0.1054 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.3455 3 C3 -1.1808 -0.6879 0.0101 C.2 1 <0> 0.2050 4 C4 -2.3931 0.0331 0.0260 C.2 1 <0> 0.4726 5 N1 -2.3746 1.3797 0.0330 N.am 1 <0> -0.6020 6 C5 -1.1968 2.0589 0.0302 C.2 1 <0> -0.0775 7 O1 -3.4583 -0.5631 0.0330 O.2 1 <0> -0.5765 8 O2 -1.1894 -2.0482 0.0024 O.3 1 <0> -0.6922 9 H1 0.9110 1.9510 0.0038 H 1 <0> 0.1078 10 H2 0.9411 -0.5374 -0.0105 H 1 <0> 0.0972 11 H3 -1.2038 3.1389 0.0360 H 1 <0> 0.1273 12 H4 -3.2111 1.8706 0.0440 H 1 <0> 0.3891 @BOND 1 1 2 1 2 1 9 1 3 1 6 2 4 2 3 2 5 2 10 1 6 3 4 1 7 3 8 1 8 4 5 am 9 4 7 2 10 5 12 1 11 5 6 1 12 6 11 1 @MOLECULE ZINC06360546 35 35 0 0 0 SMALL USER_CHARGES 2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0848 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0969 3 H1 0.5325 3.3881 0.8570 H 1 <0> 0.1159 4 C3 2.5305 3.7259 0.1231 C.3 1 <0> 0.0857 5 H2 2.9885 3.4354 1.0686 H 1 <0> 0.0821 6 C4 2.3856 5.2499 0.0711 C.3 1 <0> 0.0886 7 H3 3.3723 5.7124 0.0970 H 1 <0> 0.0647 8 C5 1.6707 5.6401 -1.2262 C.3 1 <0> 0.0609 9 H4 2.2789 5.3450 -2.0813 H 1 <0> 0.0882 10 C6 0.3183 4.9255 -1.2892 C.3 1 <0> 0.2116 11 H5 -0.1763 5.1659 -2.2303 H 1 <0> 0.0959 12 O1 0.5227 3.5136 -1.2054 O.3 1 <0> -0.3721 13 O2 -0.4988 5.3543 -0.1982 O.3 1 <0> -0.3404 14 C7 -1.8279 4.8299 -0.2262 C.3 1 <0> 0.0908 15 C8 -1.8691 3.5039 0.5358 C.3 1 <0> 0.0437 16 O3 -1.5844 3.7387 1.9163 O.3 1 <0> -0.5311 17 C9 -2.7834 5.8267 0.4327 C.3 1 <0> 0.0852 18 O4 -2.4568 5.9552 1.8180 O.3 1 <0> -0.5296 19 O5 1.4653 7.0540 -1.2516 O.3 1 <0> -0.5518 20 O6 1.6193 5.6956 1.1919 O.3 1 <0> -0.5300 21 O7 3.3513 3.2871 -0.9612 O.3 1 <0> -0.5483 22 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5686 23 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0603 24 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0628 25 H8 -2.1315 4.6646 -1.2599 H 1 <0> 0.0787 26 H9 -2.8600 3.0602 0.4396 H 1 <0> 0.0363 27 H10 -1.1247 2.8237 0.1219 H 1 <0> 0.0822 28 H11 -1.5935 2.9399 2.4612 H 1 <0> 0.3618 29 H12 -2.6887 6.7972 -0.0544 H 1 <0> 0.0448 30 H13 -3.8080 5.4684 0.3327 H 1 <0> 0.0506 31 H14 -3.0235 6.5729 2.3000 H 1 <0> 0.3648 32 H15 1.0121 7.3715 -2.0446 H 1 <0> 0.3841 33 H16 1.4821 6.6524 1.2191 H 1 <0> 0.3889 34 H17 4.2456 3.6548 -0.9513 H 1 <0> 0.3804 35 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 10 1 16 8 19 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 17 1 23 14 25 1 24 15 16 1 25 15 26 1 26 15 27 1 27 16 28 1 28 17 18 1 29 17 29 1 30 17 30 1 31 18 31 1 32 19 32 1 33 20 33 1 34 21 34 1 35 22 35 1 @MOLECULE ZINC14487641 35 35 0 0 0 SMALL USER_CHARGES (E)-4-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one @ATOM 1 C1 -0.2000 -2.7770 -0.0330 C.3 1 <0> -0.1298 2 C2 1.1626 -2.1377 0.0415 C.2 1 <0> -0.0862 3 C3 1.2397 -0.8215 -0.0513 C.2 1 <0> -0.1173 4 C4 2.5295 -0.0561 0.0103 C.3 1 <0> -0.0142 5 C5 3.7124 -0.9950 -0.2246 C.3 1 <0> -0.1024 6 C6 3.5599 -2.2158 0.6908 C.3 1 <0> 0.1024 7 H1 3.3976 -1.8861 1.7170 H 1 <0> 0.0626 8 C7 2.3556 -3.0317 0.2166 C.3 1 <0> -0.1166 9 O1 4.7405 -3.0181 0.6216 O.3 1 <0> -0.5648 10 C8 2.5238 1.0348 -1.0624 C.3 1 <0> -0.1413 11 C9 2.6689 0.5927 1.3889 C.3 1 <0> -0.1441 12 C10 -0.0002 -0.0693 -0.2301 C.2 1 <0> 0.0089 13 C11 -0.8120 -0.3395 -1.2839 C.2 1 <0> -0.2521 14 C12 -2.0433 0.3306 -1.4139 C.2 1 <0> 0.3793 15 O2 -2.3792 1.1505 -0.5830 O.2 1 <0> -0.4728 16 C13 -2.9446 0.0306 -2.5838 C.3 1 <0> -0.1928 17 H2 -0.4409 -2.9989 -1.0726 H 1 <0> 0.0733 18 H3 -0.2000 -3.7011 0.5451 H 1 <0> 0.0639 19 H4 -0.9449 -2.0935 0.3746 H 1 <0> 0.0693 20 H5 4.6435 -0.4777 0.0070 H 1 <0> 0.0783 21 H6 3.7218 -1.3170 -1.2659 H 1 <0> 0.0729 22 H7 2.1262 -3.8000 0.9550 H 1 <0> 0.0779 23 H8 2.5934 -3.5074 -0.7349 H 1 <0> 0.0890 24 H9 4.7060 -3.8163 1.1663 H 1 <0> 0.3794 25 H10 1.6470 1.6689 -0.9310 H 1 <0> 0.0597 26 H11 3.4263 1.6391 -0.9708 H 1 <0> 0.0626 27 H12 2.4939 0.5736 -2.0495 H 1 <0> 0.0588 28 H13 2.6674 -0.1812 2.1565 H 1 <0> 0.0581 29 H14 3.6051 1.1490 1.4357 H 1 <0> 0.0631 30 H15 1.8335 1.2725 1.5567 H 1 <0> 0.0593 31 H16 -0.2707 0.7016 0.4762 H 1 <0> 0.1323 32 H17 -0.5154 -1.0718 -2.0202 H 1 <0> 0.1315 33 H18 -3.5662 -0.7148 -2.3431 H 1 <0> 0.0845 34 H19 -3.5233 0.9198 -2.8341 H 1 <0> 0.0840 35 H20 -2.3403 -0.2631 -3.4421 H 1 <0> 0.0831 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 20 1 14 5 21 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 22 1 19 8 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 28 1 25 11 29 1 26 11 30 1 27 12 13 2 28 12 31 1 29 13 14 1 30 13 32 1 31 14 15 2 32 14 16 1 33 16 33 1 34 16 34 1 35 16 35 1 @MOLECULE ZINC14487643 35 35 0 0 0 SMALL USER_CHARGES (E)-4-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one @ATOM 1 C1 -1.2202 2.4804 -0.0348 C.3 1 <0> -0.1321 2 C2 0.0623 1.6913 -0.0933 C.2 1 <0> -0.0876 3 C3 1.2045 2.3563 -0.0842 C.2 1 <0> -0.1181 4 C4 2.5520 1.6985 -0.1530 C.3 1 <0> -0.0132 5 C5 2.4310 0.2130 0.1930 C.3 1 <0> -0.1021 6 C6 1.2988 -0.3922 -0.6458 C.3 1 <0> 0.1019 7 H1 1.4476 -0.1478 -1.6975 H 1 <0> 0.0625 8 C7 -0.0298 0.1948 -0.1648 C.3 1 <0> -0.1165 9 O1 1.2845 -1.8115 -0.4801 O.3 1 <0> -0.5651 10 C8 3.4982 2.3753 0.8407 C.3 1 <0> -0.1417 11 C9 3.1134 1.8454 -1.5686 C.3 1 <0> -0.1440 12 C10 1.1526 3.8142 -0.0029 C.2 1 <0> 0.0102 13 C11 0.5200 4.4139 1.0376 C.2 1 <0> -0.2552 14 C12 0.5450 5.8160 1.1631 C.2 1 <0> 0.3797 15 O2 1.1327 6.4890 0.3402 O.2 1 <0> -0.4728 16 C13 -0.1574 6.4818 2.3182 C.3 1 <0> -0.1927 17 H2 -2.0680 1.8050 -0.1494 H 1 <0> 0.0635 18 H3 -1.2894 2.9906 0.9260 H 1 <0> 0.0767 19 H4 -1.2309 3.2165 -0.8386 H 1 <0> 0.0691 20 H5 2.2015 0.1014 1.2527 H 1 <0> 0.0734 21 H6 3.3682 -0.2940 -0.0368 H 1 <0> 0.0785 22 H7 -0.2626 -0.2006 0.8240 H 1 <0> 0.0892 23 H8 -0.8198 -0.0858 -0.8614 H 1 <0> 0.0780 24 H9 0.5821 -2.2579 -0.9725 H 1 <0> 0.3793 25 H10 4.5016 1.9661 0.7234 H 1 <0> 0.0626 26 H11 3.5188 3.4483 0.6497 H 1 <0> 0.0597 27 H12 3.1483 2.1938 1.8569 H 1 <0> 0.0588 28 H13 2.4430 1.3596 -2.2776 H 1 <0> 0.0583 29 H14 3.2003 2.9032 -1.8170 H 1 <0> 0.0595 30 H15 4.0969 1.3782 -1.6198 H 1 <0> 0.0633 31 H16 1.6176 4.4147 -0.7708 H 1 <0> 0.1321 32 H17 -0.0026 3.8155 1.7692 H 1 <0> 0.1334 33 H18 0.4754 6.5691 3.0876 H 1 <0> 0.0846 34 H19 -0.4985 7.4714 2.0144 H 1 <0> 0.0841 35 H20 -1.0140 5.8786 2.6190 H 1 <0> 0.0827 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 20 1 14 5 21 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 22 1 19 8 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 28 1 25 11 29 1 26 11 30 1 27 12 13 2 28 12 31 1 29 13 14 1 30 13 32 1 31 14 15 2 32 14 16 1 33 16 33 1 34 16 34 1 35 16 35 1 @MOLECULE ZINC12495586 54 54 0 0 0 SMALL USER_CHARGES 4-[(2R,3R)-3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid @ATOM 1 C1 11.1295 4.1483 3.7316 C.3 1 <0> -0.1538 2 C2 10.0740 5.1898 3.3546 C.3 1 <0> -0.1264 3 C3 8.9575 5.1861 4.4006 C.3 1 <0> -0.1209 4 C4 7.9020 6.2276 4.0236 C.3 1 <0> -0.1149 5 C5 6.7854 6.2238 5.0696 C.3 1 <0> -0.1014 6 C6 5.7457 7.2496 4.6982 C.2 1 <0> -0.1619 7 C7 4.4856 6.9027 4.6095 C.2 1 <0> -0.1495 8 C8 4.0500 5.5279 5.0469 C.3 1 <0> -0.0844 9 C9 2.9185 5.6502 6.0347 C.2 1 <0> -0.1542 10 C10 1.7971 5.0049 5.8294 C.2 1 <0> -0.1480 11 C11 1.6935 4.0157 4.6972 C.3 1 <0> -0.0865 12 C12 1.1830 2.6997 5.2251 C.2 1 <0> -0.1504 13 C13 0.1346 2.1366 4.6774 C.2 1 <0> -0.1517 14 C14 -0.4625 2.7170 3.4213 C.3 1 <0> -0.0892 15 C15 -0.5919 1.6190 2.3636 C.3 1 <0> -0.0147 16 H1 0.1299 0.8054 2.4358 H 1 <0> 0.1218 17 C16 -1.0704 2.0260 0.9685 C.3 1 <0> 0.0056 18 H2 -1.2950 3.0784 0.7955 H 1 <0> 0.1234 19 O1 -1.9030 1.3088 1.8821 O.3 1 <0> -0.3558 20 C17 -0.5043 1.2622 -0.2303 C.3 1 <0> -0.1104 21 C18 -1.0364 1.8790 -1.5254 C.3 1 <0> -0.0964 22 C19 -0.4703 1.1153 -2.7242 C.3 1 <0> -0.1581 23 C20 -0.9943 1.7228 -3.9999 C.2 1 <0> 0.4576 24 O2 -1.7437 2.6695 -3.9548 O.co2 1 <0> -0.6419 25 H3 11.5465 4.3910 4.7091 H 1 <0> 0.0522 26 H4 10.6691 3.1611 3.7680 H 1 <0> 0.0538 27 H5 11.9250 4.1510 2.9864 H 1 <0> 0.0530 28 H6 9.6571 4.9472 2.3772 H 1 <0> 0.0620 29 H7 10.5345 6.1771 3.3183 H 1 <0> 0.0598 30 H8 9.3744 5.4287 5.3780 H 1 <0> 0.0600 31 H9 8.4970 4.1988 4.4370 H 1 <0> 0.0616 32 H10 7.4850 5.9849 3.0462 H 1 <0> 0.0636 33 H11 8.3624 7.2148 3.9872 H 1 <0> 0.0608 34 H12 7.2023 6.4665 6.0470 H 1 <0> 0.0668 35 H13 6.3249 5.2365 5.1059 H 1 <0> 0.0760 36 H14 6.0395 8.2708 4.5053 H 1 <0> 0.1079 37 H15 3.7590 7.6019 4.2228 H 1 <0> 0.1092 38 H16 4.8883 5.0134 5.5165 H 1 <0> 0.0829 39 H17 3.7150 4.9597 4.1792 H 1 <0> 0.0853 40 H18 3.0321 6.2698 6.9120 H 1 <0> 0.1082 41 H19 0.9469 5.1818 6.4714 H 1 <0> 0.1095 42 H20 2.6769 3.8709 4.2501 H 1 <0> 0.0854 43 H21 1.0043 4.3968 3.9436 H 1 <0> 0.0860 44 H22 1.6814 2.2208 6.0550 H 1 <0> 0.1102 45 H23 -0.3017 1.2564 5.1260 H 1 <0> 0.1116 46 H24 0.1836 3.5100 3.0447 H 1 <0> 0.0935 47 H25 -1.4482 3.1259 3.6430 H 1 <0> 0.0813 48 H26 -0.8102 0.2176 -0.1729 H 1 <0> 0.0698 49 H27 0.5839 1.3233 -0.2190 H 1 <0> 0.0776 50 H28 -2.1246 1.8179 -1.5367 H 1 <0> 0.0624 51 H29 -0.7305 2.9237 -1.5828 H 1 <0> 0.0636 52 H30 0.6179 1.1764 -2.7130 H 1 <0> 0.0636 53 H31 -0.7762 0.0707 -2.6668 H 1 <0> 0.0628 54 O3 -0.6286 1.2122 -5.1861 O.co2 1 <0> -0.7783 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 1 36 14 46 1 37 14 47 1 38 15 16 1 39 15 19 1 40 15 17 1 41 17 18 1 42 17 19 1 43 17 20 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC01851149 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0896 2 C2 1.1690 2.0873 0.0021 C.ar 1 <0> -0.1006 3 C3 2.3816 1.4109 -0.0131 C.ar 1 <0> 0.1668 4 C4 2.3986 0.0211 -0.0208 C.ar 1 <0> -0.0379 5 C5 1.2084 -0.6828 -0.0132 C.ar 1 <0> -0.0271 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0892 7 Cl1 1.2271 -2.4187 -0.0233 Cl 1 <0> -0.0322 8 Cl2 3.9117 -0.8297 -0.0404 Cl 1 <0> -0.0503 9 N1 3.5822 2.1260 -0.0212 N.pl3 1 <0> -0.6733 10 C7 4.2166 2.5248 -1.2872 C.3 1 <0> 0.1212 11 C8 5.6874 2.0967 -1.2494 C.3 1 <0> -0.0255 12 N2 6.3270 2.6517 -0.0498 N.4 1 <0> -0.3792 13 C9 5.7166 2.0749 1.1547 C.3 1 <0> -0.0318 14 C10 4.2444 2.5067 1.2361 C.3 1 <0> 0.1223 15 C11 7.7610 2.3338 -0.0701 C.3 1 <0> -0.0093 16 C12 8.4515 3.0158 1.1127 C.3 1 <0> -0.1453 17 C13 9.9450 2.6847 1.0915 C.3 1 <0> -0.1184 18 C14 10.6355 3.3667 2.2743 C.3 1 <0> 0.0595 19 O1 12.0305 3.0574 2.2545 O.3 1 <0> -0.3124 20 C15 12.7944 3.5890 3.2448 C.ar 1 <0> 0.1559 21 C16 12.2111 4.3876 4.2189 C.ar 1 <0> -0.2294 22 C17 12.9865 4.9295 5.2261 C.ar 1 <0> -0.0411 23 C18 14.3441 4.6777 5.2669 C.ar 1 <0> -0.1551 24 C19 14.9331 3.8788 4.2952 C.ar 1 <0> 0.2059 25 C20 14.1552 3.3295 3.2858 C.ar 1 <0> -0.1852 26 N3 16.3074 3.6248 4.3397 N.am 1 <0> -0.6651 27 C21 17.0003 3.8176 5.4770 C.2 1 <0> 0.5216 28 O2 18.1945 3.6066 5.4945 O.2 1 <0> -0.5157 29 C22 16.3105 4.2925 6.7275 C.3 1 <0> -0.1402 30 C23 15.1900 5.2680 6.3653 C.3 1 <0> -0.0752 31 H1 -0.9596 1.9044 0.0260 H 1 <0> 0.1477 32 H2 1.1527 3.1672 0.0077 H 1 <0> 0.1420 33 H3 -0.9265 -0.5556 0.0083 H 1 <0> 0.1502 34 H4 3.7134 2.0333 -2.1198 H 1 <0> 0.1171 35 H5 4.1529 3.6066 -1.4040 H 1 <0> 0.0851 36 H6 5.7487 1.0088 -1.2236 H 1 <0> 0.1293 37 H7 6.1971 2.4687 -2.1381 H 1 <0> 0.1401 38 H8 5.7771 0.9876 1.1077 H 1 <0> 0.1300 39 H9 6.2479 2.4307 2.0374 H 1 <0> 0.1398 40 H10 4.1834 3.5868 1.3697 H 1 <0> 0.0853 41 H11 3.7595 2.0032 2.0724 H 1 <0> 0.1165 42 H12 7.8950 1.2546 0.0040 H 1 <0> 0.1305 43 H13 8.1993 2.6912 -1.0020 H 1 <0> 0.1352 44 H14 8.3175 4.0950 1.0386 H 1 <0> 0.0923 45 H15 8.0132 2.6584 2.0445 H 1 <0> 0.0907 46 H16 10.0790 1.6055 1.1656 H 1 <0> 0.0866 47 H17 10.3833 3.0420 0.1597 H 1 <0> 0.0875 48 H18 10.5015 4.4459 2.2002 H 1 <0> 0.0675 49 H19 10.1972 3.0093 3.2062 H 1 <0> 0.0669 50 H20 11.1499 4.5859 4.1893 H 1 <0> 0.1286 51 H21 12.5305 5.5511 5.9824 H 1 <0> 0.1354 52 H22 14.6099 2.7045 2.5314 H 1 <0> 0.1380 53 H23 16.7645 3.3072 3.5453 H 1 <0> 0.4136 54 H24 15.8894 3.4371 7.2558 H 1 <0> 0.1060 55 H25 17.0331 4.7940 7.3713 H 1 <0> 0.1134 56 H26 15.6229 6.2086 6.0246 H 1 <0> 0.0845 57 H27 14.5699 5.4506 7.2429 H 1 <0> 0.0936 58 H28 6.2073 3.6535 -0.0392 H 1 <0> 0.4226 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 33 1 13 9 14 1 14 9 10 1 15 10 11 1 16 10 34 1 17 10 35 1 18 11 12 1 19 11 36 1 20 11 37 1 21 12 13 1 22 12 15 1 23 12 58 1 24 13 14 1 25 13 38 1 26 13 39 1 27 14 40 1 28 14 41 1 29 15 16 1 30 15 42 1 31 15 43 1 32 16 17 1 33 16 44 1 34 16 45 1 35 17 18 1 36 17 46 1 37 17 47 1 38 18 19 1 39 18 48 1 40 18 49 1 41 19 20 1 42 20 25 ar 43 20 21 ar 44 21 22 ar 45 21 50 1 46 22 23 ar 47 22 51 1 48 23 30 1 49 23 24 ar 50 24 25 ar 51 24 26 1 52 25 52 1 53 26 27 am 54 26 53 1 55 27 28 2 56 27 29 1 57 29 30 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 @MOLECULE ZINC06920380 73 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1206 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1205 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1206 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1205 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1206 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1204 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1206 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1203 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1206 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1202 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1205 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1199 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> -0.1205 19 C19 -12.7504 -17.0090 0.0325 C.3 1 <0> -0.1192 20 C20 -12.7296 -18.5388 0.0240 C.3 1 <0> -0.1193 21 C21 -14.1650 -19.0684 0.0349 C.3 1 <0> -0.1206 22 C22 -14.1443 -20.5982 0.0265 C.3 1 <0> -0.0935 23 C23 -15.5797 -21.1278 0.0374 C.3 1 <0> -0.1839 24 C24 -15.5592 -22.6347 0.0291 C.2 1 <0> 0.4872 25 O1 -14.4952 -23.2298 0.0157 O.co2 1 <0> -0.7000 26 O2 -16.6067 -23.2586 0.0357 O.co2 1 <0> -0.7101 27 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0531 28 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 29 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 30 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 31 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 32 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 33 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 34 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0604 35 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 36 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0603 37 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0603 38 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0603 39 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0603 40 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0602 41 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0602 42 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 43 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 44 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0602 45 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0602 46 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0602 47 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0602 48 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0601 49 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0601 50 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0602 51 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0602 52 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0600 53 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0600 54 H28 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0602 55 H29 -7.9586 -12.7217 0.8998 H 1 <0> 0.0601 56 H30 -10.4313 -12.5386 0.9244 H 1 <0> 0.0598 57 H31 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0598 58 H32 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0601 59 H33 -9.3732 -14.7811 0.9022 H 1 <0> 0.0600 60 H34 -11.8459 -14.5981 0.9268 H 1 <0> 0.0594 61 H35 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0594 62 H36 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0599 63 H37 -10.7878 -16.8405 0.9047 H 1 <0> 0.0599 64 H38 -13.2606 -16.6575 0.9292 H 1 <0> 0.0583 65 H39 -13.2776 -16.6479 -0.8506 H 1 <0> 0.0583 66 H40 -12.2195 -18.8903 -0.8727 H 1 <0> 0.0593 67 H41 -12.2025 -18.8999 0.9071 H 1 <0> 0.0593 68 H42 -14.6752 -18.7169 0.9317 H 1 <0> 0.0536 69 H43 -14.6922 -18.7073 -0.8482 H 1 <0> 0.0536 70 H44 -13.6341 -20.9498 -0.8703 H 1 <0> 0.0570 71 H45 -13.6171 -20.9593 0.9096 H 1 <0> 0.0570 72 H46 -16.0899 -20.7763 0.9341 H 1 <0> 0.0540 73 H47 -16.1068 -20.7667 -0.8457 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 8 42 1 25 8 43 1 26 9 10 1 27 9 44 1 28 9 45 1 29 10 11 1 30 10 46 1 31 10 47 1 32 11 12 1 33 11 48 1 34 11 49 1 35 12 13 1 36 12 50 1 37 12 51 1 38 13 14 1 39 13 52 1 40 13 53 1 41 14 15 1 42 14 54 1 43 14 55 1 44 15 16 1 45 15 56 1 46 15 57 1 47 16 17 1 48 16 58 1 49 16 59 1 50 17 18 1 51 17 60 1 52 17 61 1 53 18 19 1 54 18 62 1 55 18 63 1 56 19 20 1 57 19 64 1 58 19 65 1 59 20 21 1 60 20 66 1 61 20 67 1 62 21 22 1 63 21 68 1 64 21 69 1 65 22 23 1 66 22 70 1 67 22 71 1 68 23 24 1 69 23 72 1 70 23 73 1 71 24 25 2 72 24 26 1 @MOLECULE ZINC12494437 80 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0289 1.8615 -0.9230 C.3 1 <0> -0.1544 2 C2 -0.0064 0.3325 -0.8834 C.3 1 <0> -0.1223 3 C3 0.4972 -0.2240 -2.2167 C.3 1 <0> -0.0814 4 H1 -0.0900 0.1987 -3.0319 H 1 <0> 0.0668 5 C4 0.3530 -1.7472 -2.2206 C.3 1 <0> -0.1191 6 C5 -1.1299 -2.1192 -2.1610 C.3 1 <0> -0.1249 7 C6 -1.2742 -3.6424 -2.1650 C.3 1 <0> -0.0866 8 H2 -0.7523 -4.0590 -1.3035 H 1 <0> 0.0771 9 C7 -0.6687 -4.2087 -3.4510 C.3 1 <0> -0.1510 10 C8 -2.7532 -4.0137 -2.0924 C.3 1 <0> -0.0790 11 H3 -3.3184 -3.5517 -2.8925 H 1 <0> 0.0697 12 C9 -2.9277 -5.5540 -2.1039 C.3 1 <0> -0.1207 13 C10 -3.8815 -5.8951 -0.9217 C.3 1 <0> -0.1177 14 C11 -4.5488 -4.5357 -0.6486 C.3 1 <0> -0.0741 15 H4 -5.2198 -4.3155 -1.5025 H 1 <0> 0.0652 16 C12 -3.3324 -3.5879 -0.7233 C.3 1 <0> -0.0467 17 C13 -3.7818 -2.1540 -0.6451 C.3 1 <0> -0.1041 18 C14 -4.8013 -1.9368 0.4776 C.3 1 <0> -0.1094 19 C15 -4.9438 -3.1375 1.3969 C.3 1 <0> -0.0667 20 H5 -4.0032 -3.3038 1.9319 H 1 <0> 0.0769 21 C16 -5.3256 -4.4005 0.6220 C.3 1 <0> -0.0651 22 H6 -6.4032 -4.3397 0.3747 H 1 <0> 0.0639 23 C17 -5.1368 -5.5953 1.5648 C.3 1 <0> -0.0780 24 C18 -5.9972 -5.3591 2.7773 C.2 1 <0> -0.1629 25 C19 -6.3828 -4.1824 3.1623 C.2 1 <0> -0.1004 26 C20 -5.9873 -2.8937 2.4848 C.3 1 <0> -0.0129 27 C21 -7.2434 -2.2223 1.9465 C.3 1 <0> -0.0996 28 C22 -8.4909 -2.9204 2.4868 C.3 1 <0> -0.1088 29 C23 -8.4371 -3.1163 3.9971 C.3 1 <0> 0.1128 30 H7 -9.3815 -3.5616 4.3309 H 1 <0> 0.0492 31 C24 -7.2874 -4.0568 4.3765 C.3 1 <0> -0.1212 32 O1 -8.2733 -1.8576 4.6482 O.3 1 <0> -0.5613 33 C25 -5.3489 -1.9741 3.5318 C.3 1 <0> -0.1452 34 C26 -2.2616 -3.8983 0.3213 C.3 1 <0> -0.1493 35 C27 1.9694 0.1493 -2.4016 C.3 1 <0> -0.0936 36 C28 2.8135 -0.5655 -1.3445 C.3 1 <0> -0.1509 37 C29 2.4320 -0.2758 -3.7967 C.3 1 <0> -0.1502 38 H8 1.0629 2.1994 -0.9924 H 1 <0> 0.0542 39 H9 -0.5279 2.2155 -1.7906 H 1 <0> 0.0521 40 H10 -0.4230 2.2591 -0.0143 H 1 <0> 0.0511 41 H11 0.6325 -0.0249 -0.0759 H 1 <0> 0.0626 42 H12 -1.0294 -0.0030 -0.7129 H 1 <0> 0.0628 43 H13 0.7926 -2.1514 -3.1324 H 1 <0> 0.0657 44 H14 0.8670 -2.1631 -1.3541 H 1 <0> 0.0620 45 H15 -1.5696 -1.7150 -1.2492 H 1 <0> 0.0770 46 H16 -1.6439 -1.7033 -3.0276 H 1 <0> 0.0564 47 H17 0.3873 -3.9436 -3.5028 H 1 <0> 0.0541 48 H18 -0.7715 -5.2938 -3.4538 H 1 <0> 0.0525 49 H19 -1.1906 -3.7920 -4.3124 H 1 <0> 0.0504 50 H20 -3.3736 -5.8727 -3.0446 H 1 <0> 0.0594 51 H21 -1.9650 -6.0407 -1.9559 H 1 <0> 0.0640 52 H22 -4.6304 -6.6217 -1.2437 H 1 <0> 0.0580 53 H23 -3.3359 -6.2642 -0.0641 H 1 <0> 0.0719 54 H24 -2.9131 -1.5020 -0.4771 H 1 <0> 0.0654 55 H25 -4.2315 -1.8561 -1.6037 H 1 <0> 0.0573 56 H26 -4.5011 -1.0586 1.0615 H 1 <0> 0.0592 57 H27 -5.7744 -1.7071 0.0242 H 1 <0> 0.0595 58 H28 -5.4544 -6.5089 1.0673 H 1 <0> 0.0701 59 H29 -4.0954 -5.6732 1.8651 H 1 <0> 0.0734 60 H30 -6.3086 -6.2149 3.3546 H 1 <0> 0.0998 61 H31 -7.2552 -1.1739 2.2413 H 1 <0> 0.0693 62 H32 -7.2535 -2.2872 0.8558 H 1 <0> 0.0647 63 H33 -9.3665 -2.3132 2.2392 H 1 <0> 0.0636 64 H34 -8.5961 -3.8914 1.9999 H 1 <0> 0.0731 65 H35 -7.6893 -5.0417 4.6335 H 1 <0> 0.0703 66 H36 -6.7367 -3.6627 5.2283 H 1 <0> 0.0810 67 H37 -8.2320 -1.9161 5.6126 H 1 <0> 0.3755 68 H38 -5.0598 -1.0341 3.0619 H 1 <0> 0.0540 69 H39 -6.0667 -1.7767 4.3280 H 1 <0> 0.0706 70 H40 -4.4662 -2.4577 3.9502 H 1 <0> 0.0462 71 H41 -1.3980 -3.2533 0.1591 H 1 <0> 0.0606 72 H42 -2.6647 -3.7218 1.3185 H 1 <0> 0.0585 73 H43 -1.9580 -4.9413 0.2315 H 1 <0> 0.0569 74 H44 2.0873 1.2274 -2.2926 H 1 <0> 0.0698 75 H45 2.6956 -1.6436 -1.4536 H 1 <0> 0.0573 76 H46 3.8623 -0.2995 -1.4763 H 1 <0> 0.0499 77 H47 2.4840 -0.2626 -0.3507 H 1 <0> 0.0553 78 H48 1.8753 0.2819 -4.5497 H 1 <0> 0.0518 79 H49 3.4968 -0.0694 -3.9050 H 1 <0> 0.0518 80 H50 2.2535 -1.3429 -3.9291 H 1 <0> 0.0566 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC05353901 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9774 1.2856 -0.0964 C.3 1 <0> -0.1540 2 C2 0.5669 -0.1876 -0.0520 C.3 1 <0> -0.0985 3 C3 1.3602 -0.9053 1.0418 C.3 1 <0> -0.1456 4 C4 -0.9291 -0.2913 0.2516 C.3 1 <0> -0.1396 5 C5 0.8591 -0.8395 -1.4050 C.3 1 <0> 0.1447 6 H1 0.1991 -0.4162 -2.1623 H 1 <0> 0.1359 7 C6 2.2936 -0.5812 -1.7877 C.2 1 <0> 0.1033 8 C7 2.5748 0.1754 -2.8509 C.2 1 <0> -0.1268 9 C8 1.4892 0.6290 -3.7419 C.ar 1 <0> -0.0438 10 C9 1.5961 0.4531 -5.1231 C.ar 1 <0> -0.0869 11 C10 0.5781 0.8792 -5.9504 C.ar 1 <0> -0.1049 12 C11 -0.5482 1.4802 -5.4140 C.ar 1 <0> -0.0300 13 C12 -0.6603 1.6575 -4.0453 C.ar 1 <0> -0.1058 14 C13 0.3482 1.2305 -3.2068 C.ar 1 <0> -0.1237 15 Cl1 -1.8250 2.0143 -6.4621 Cl 1 <0> -0.0639 16 N1 3.3247 -1.1313 -1.0331 N.pl3 1 <0> -0.3281 17 C14 4.6138 -0.7358 -1.0154 C.2 1 <0> 0.2616 18 N2 5.2618 -1.5055 -0.1787 N.2 1 <0> -0.5299 19 C15 4.4277 -2.3980 0.3540 C.2 1 <0> 0.2113 20 N3 3.2294 -2.2052 -0.1330 N.2 1 <0> -0.3127 21 O1 0.6368 -2.2481 -1.3130 O.3 1 <0> -0.5509 22 H2 1.9717 1.3727 -0.5344 H 1 <0> 0.0564 23 H3 0.2634 1.8436 -0.7022 H 1 <0> 0.0664 24 H4 0.9894 1.6901 0.9157 H 1 <0> 0.0661 25 H5 1.0478 -0.5364 2.0187 H 1 <0> 0.0557 26 H6 1.1738 -1.9776 0.9817 H 1 <0> 0.0669 27 H7 2.4243 -0.7133 0.9042 H 1 <0> 0.0587 28 H8 -1.4943 0.2200 -0.5276 H 1 <0> 0.0570 29 H9 -1.2215 -1.3408 0.2833 H 1 <0> 0.0655 30 H10 -1.1372 0.1731 1.2156 H 1 <0> 0.0607 31 H11 3.5969 0.4557 -3.0591 H 1 <0> 0.1373 32 H12 2.4743 -0.0152 -5.5426 H 1 <0> 0.1373 33 H13 0.6598 0.7441 -7.0188 H 1 <0> 0.1390 34 H14 -1.5411 2.1272 -3.6331 H 1 <0> 0.1384 35 H15 0.2575 1.3650 -2.1390 H 1 <0> 0.1501 36 H16 5.0373 0.0737 -1.5913 H 1 <0> 0.2224 37 H17 4.6969 -3.1552 1.0756 H 1 <0> 0.2250 38 H18 1.1915 -2.6917 -0.6568 H 1 <0> 0.3851 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 21 1 17 7 8 2 18 7 16 1 19 8 9 1 20 8 31 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 32 1 25 11 12 ar 26 11 33 1 27 12 13 ar 28 12 15 1 29 13 14 ar 30 13 34 1 31 14 35 1 32 16 20 1 33 16 17 1 34 17 18 2 35 17 36 1 36 18 19 1 37 19 20 2 38 19 37 1 39 21 38 1 @MOLECULE ZINC05260769 44 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5984 1.3743 -0.2375 C.3 1 <0> -0.1532 2 C2 -0.3274 -0.1277 -0.1306 C.3 1 <0> -0.1270 3 C3 0.4091 -0.6036 -1.3843 C.3 1 <0> -0.1134 4 C4 0.6801 -2.1056 -1.2774 C.3 1 <0> -0.1029 5 C5 1.4056 -2.5743 -2.5123 C.2 1 <0> -0.1647 6 C6 2.5206 -3.2525 -2.3991 C.2 1 <0> -0.1548 7 C7 2.9894 -3.7109 -1.0422 C.3 1 <0> -0.1031 8 C8 3.2443 -5.2192 -1.0733 C.3 1 <0> -0.1129 9 C9 3.7201 -5.6845 0.3043 C.3 1 <0> -0.1205 10 C10 3.9750 -7.1928 0.2732 C.3 1 <0> -0.1191 11 C11 4.4509 -7.6582 1.6508 C.3 1 <0> -0.1192 12 C12 4.7058 -9.1665 1.6197 C.3 1 <0> -0.1206 13 C13 5.1816 -9.6318 2.9973 C.3 1 <0> -0.0935 14 C14 5.4365 -11.1401 2.9662 C.3 1 <0> -0.1840 15 C15 5.9052 -11.5985 4.3231 C.2 1 <0> 0.4872 16 O1 6.0244 -10.7934 5.2310 O.co2 1 <0> -0.7002 17 O2 6.1653 -12.7744 4.5131 O.co2 1 <0> -0.7101 18 H1 0.3473 1.9086 -0.3280 H 1 <0> 0.0532 19 H2 -1.2125 1.5711 -1.1163 H 1 <0> 0.0525 20 H3 -1.1232 1.7133 0.6557 H 1 <0> 0.0532 21 H4 0.2866 -0.3245 0.7483 H 1 <0> 0.0618 22 H5 -1.2732 -0.6620 -0.0400 H 1 <0> 0.0610 23 H6 -0.2049 -0.4068 -2.2631 H 1 <0> 0.0599 24 H7 1.3549 -0.0693 -1.4749 H 1 <0> 0.0612 25 H8 1.2942 -2.3024 -0.3986 H 1 <0> 0.0774 26 H9 -0.2656 -2.6399 -1.1868 H 1 <0> 0.0676 27 H10 1.0063 -2.3511 -3.4906 H 1 <0> 0.1058 28 H11 3.1040 -3.4832 -3.2783 H 1 <0> 0.1068 29 H12 3.9118 -3.1918 -0.7820 H 1 <0> 0.0681 30 H13 2.2243 -3.4869 -0.2988 H 1 <0> 0.0757 31 H14 2.3218 -5.7383 -1.3335 H 1 <0> 0.0607 32 H15 4.0093 -5.4431 -1.8167 H 1 <0> 0.0605 33 H16 4.6426 -5.1655 0.5645 H 1 <0> 0.0607 34 H17 2.9551 -5.4606 1.0477 H 1 <0> 0.0604 35 H18 3.0525 -7.7119 0.0130 H 1 <0> 0.0586 36 H19 4.7400 -7.4168 -0.4702 H 1 <0> 0.0586 37 H20 5.3734 -7.1391 1.9110 H 1 <0> 0.0594 38 H21 3.6859 -7.4342 2.3943 H 1 <0> 0.0594 39 H22 3.7833 -9.6856 1.3595 H 1 <0> 0.0536 40 H23 5.4708 -9.3904 0.8763 H 1 <0> 0.0536 41 H24 6.1041 -9.1128 3.2576 H 1 <0> 0.0570 42 H25 4.4166 -9.4079 3.7408 H 1 <0> 0.0570 43 H26 4.5140 -11.6592 2.7060 H 1 <0> 0.0540 44 H27 6.2015 -11.3641 2.2228 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 2 15 5 27 1 16 6 7 1 17 6 28 1 18 7 8 1 19 7 29 1 20 7 30 1 21 8 9 1 22 8 31 1 23 8 32 1 24 9 10 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 12 1 31 11 37 1 32 11 38 1 33 12 13 1 34 12 39 1 35 12 40 1 36 13 14 1 37 13 41 1 38 13 42 1 39 14 15 1 40 14 43 1 41 14 44 1 42 15 16 2 43 15 17 1 @MOLECULE ZINC01532712 27 26 0 0 0 SMALL USER_CHARGES 2,6-diaminoheptanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1429 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1280 3 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.0172 4 H1 0.0568 0.0139 -2.4534 H 1 <0> 0.1375 5 C4 -0.8319 1.4939 -3.7080 C.2 1 <0> 0.4511 6 O1 -0.5063 2.4610 -4.3549 O.co2 1 <0> -0.6127 7 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1281 8 C6 0.0111 1.0724 2.5063 C.3 1 <0> -0.0172 9 H2 1.0569 1.3753 2.4543 H 1 <0> 0.1375 10 C7 -0.6205 1.6580 3.7429 C.2 1 <0> 0.4511 11 O2 -1.3948 0.9990 4.3957 O.co2 1 <0> -0.6127 12 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0681 13 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0681 14 H5 -1.7753 1.2154 -1.2238 H 1 <0> 0.1166 15 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.0922 16 H7 1.2409 2.7102 -2.5970 H 1 <0> 0.4371 17 H8 1.8752 1.4022 -1.7891 H 1 <0> 0.4160 18 H9 -0.7436 2.6691 1.2728 H 1 <0> 0.1166 19 H10 -1.7514 1.2020 1.2746 H 1 <0> 0.0922 20 H11 -1.0323 -0.6993 2.6099 H 1 <0> 0.4371 21 H12 0.4015 -0.8119 1.7747 H 1 <0> 0.4160 22 O3 -1.9020 0.7709 -4.0740 O.co2 1 <0> -0.7004 23 N1 1.3085 1.6939 -2.5837 N.4 1 <0> -0.6274 24 H13 1.7583 1.3767 -3.4504 H 1 <0> 0.4383 25 O4 -0.3230 2.9117 4.1191 O.co2 1 <0> -0.7003 26 N2 -0.0598 -0.3974 2.5829 N.4 1 <0> -0.6273 27 H14 0.4132 -0.7141 3.4374 H 1 <0> 0.4383 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 26 1 19 10 11 2 20 10 25 1 21 16 23 1 22 17 23 1 23 20 26 1 24 21 26 1 25 23 24 1 26 26 27 1 @MOLECULE ZINC01532722 27 26 0 0 0 SMALL USER_CHARGES 2,6-diaminoheptanedioic acid @ATOM 1 C1 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.1412 2 C2 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1270 3 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0187 4 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1407 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4511 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6158 7 C5 -3.2586 3.7429 -2.7834 C.3 1 <0> -0.1270 8 C6 -4.5287 4.5955 -2.7527 C.3 1 <0> -0.0188 9 H2 -4.4024 5.4100 -2.0393 H 1 <0> 0.1408 10 C7 -4.7850 5.1645 -4.1244 C.2 1 <0> 0.4512 11 O2 -5.5995 4.6461 -4.8509 O.co2 1 <0> -0.6158 12 H3 -3.7570 2.6725 -0.9815 H 1 <0> 0.0438 13 H4 -2.7712 4.1316 -0.7213 H 1 <0> 0.0905 14 H5 -0.8311 3.0102 -1.7829 H 1 <0> 0.1211 15 H6 -1.8169 1.5511 -2.0432 H 1 <0> 0.0878 16 H7 -3.2699 1.5281 0.5701 H 1 <0> 0.4126 17 H8 -2.4751 0.2339 -0.1075 H 1 <0> 0.4348 18 H9 -2.4307 4.3381 -3.1687 H 1 <0> 0.1210 19 H10 -3.4165 2.8790 -3.4290 H 1 <0> 0.0878 20 H11 -5.8063 2.9992 -2.9935 H 1 <0> 0.4348 21 H12 -5.5500 3.4209 -1.4053 H 1 <0> 0.4125 22 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6959 23 N1 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6264 24 H13 -2.1243 0.7012 1.4523 H 1 <0> 0.4393 25 O4 -4.1085 6.2471 -4.5391 O.co2 1 <0> -0.6959 26 N2 -5.6870 3.7790 -2.3490 N.4 1 <0> -0.6264 27 H14 -6.5328 4.3609 -2.3670 H 1 <0> 0.4394 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 26 1 19 10 11 2 20 10 25 1 21 16 23 1 22 17 23 1 23 20 26 1 24 21 26 1 25 23 24 1 26 26 27 1 @MOLECULE ZINC04095542 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0208 1.2418 0.5995 C.2 1 <0> -0.2953 2 C2 1.1610 1.9792 0.6209 C.2 1 <0> 0.1590 3 N1 2.2981 1.4852 0.0168 N.am 1 <0> -0.5099 4 C3 2.2982 0.2882 -0.5927 C.2 1 <0> 0.6713 5 O1 3.3222 -0.1102 -1.1135 O.2 1 <0> -0.4967 6 N2 1.1970 -0.4815 -0.6421 N.am 1 <0> -0.6621 7 H1 1.2298 -1.3414 -1.0897 H 1 <0> 0.4204 8 C4 0.0465 -0.0653 -0.0734 C.2 1 <0> 0.5510 9 O2 -0.9517 -0.7593 -0.1162 O.2 1 <0> -0.5493 10 C5 3.5281 2.2807 0.0399 C.3 1 <0> 0.2902 11 H2 3.2910 3.3445 0.0484 H 1 <0> 0.1676 12 C6 4.3848 1.9107 1.2710 C.3 1 <0> 0.0462 13 H3 4.1488 0.9026 1.6115 H 1 <0> 0.0588 14 C7 5.8383 1.9804 0.7516 C.3 1 <0> 0.0475 15 H4 6.3208 1.0066 0.8353 H 1 <0> 0.0766 16 C8 5.6878 2.3841 -0.7319 C.3 1 <0> 0.0922 17 H5 5.7836 3.4642 -0.8428 H 1 <0> 0.0874 18 O3 4.3561 1.9592 -1.0989 O.3 1 <0> -0.3248 19 C9 6.7338 1.6670 -1.5878 C.3 1 <0> 0.1468 20 O4 6.6540 2.1406 -2.9337 O.3 1 <0> -0.7512 21 P1 7.6108 1.6018 -4.1111 P.3 1 <0> 2.1370 22 O5 9.1090 1.7745 -3.6867 O.2 1 <0> -1.1944 23 O6 7.3136 0.0860 -4.3729 O.3 1 <0> -1.1898 24 O7 7.3408 2.4204 -5.4192 O.3 1 <0> -1.1727 25 O8 6.5798 2.9686 1.4696 O.3 1 <0> -0.5357 26 O9 4.1809 2.8543 2.3246 O.3 1 <0> -0.4923 27 C10 1.1830 3.3031 1.2870 C.2 1 <0> 0.5240 28 O10 0.1482 3.7848 1.7234 O.co2 1 <0> -0.6630 29 O11 2.2361 3.9129 1.3998 O.co2 1 <0> -0.6148 30 H6 -0.8816 1.6045 1.0692 H 1 <0> 0.1700 31 H7 7.7286 1.8683 -1.1902 H 1 <0> 0.0506 32 H8 6.5452 0.5936 -1.5685 H 1 <0> 0.0428 33 H9 6.6532 2.7934 2.4177 H 1 <0> 0.3644 34 H10 4.6950 2.6699 3.1226 H 1 <0> 0.3484 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 33 1 33 26 34 1 34 27 28 2 35 27 29 1 @MOLECULE ZINC05133576 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0185 1.5136 0.0104 C.3 1 <0> -0.1246 2 C2 1.3617 2.1452 0.0006 C.3 1 <0> -0.1144 3 C3 2.0766 1.8654 -1.3236 C.3 1 <0> -0.1403 4 C4 2.7523 0.5136 -1.2284 C.2 1 <0> 0.5165 5 O1 3.9610 0.4459 -1.1541 O.2 1 <0> -0.5524 6 N1 2.0226 -0.6027 -1.2263 N.am 1 <0> -0.7262 7 C5 0.5554 -0.5346 -1.3219 C.3 1 <0> 0.1065 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1438 9 H1 -0.5486 1.8494 0.9016 H 1 <0> 0.0672 10 H2 -0.5655 1.8589 -0.8669 H 1 <0> 0.0651 11 H3 1.2643 3.2224 0.1352 H 1 <0> 0.0776 12 H4 1.9506 1.7336 0.8203 H 1 <0> 0.0661 13 H5 1.3508 1.8556 -2.1367 H 1 <0> 0.0900 14 H6 2.8248 2.6368 -1.5059 H 1 <0> 0.0977 15 H7 2.4617 -1.4652 -1.1610 H 1 <0> 0.4006 16 H8 0.2725 0.1379 -2.1318 H 1 <0> 0.0777 17 H9 0.1547 -1.5301 -1.5131 H 1 <0> 0.0881 18 H10 0.6290 -0.3585 0.8202 H 1 <0> 0.0703 19 H11 -1.0126 -0.3770 0.1416 H 1 <0> 0.0782 @BOND 1 1 8 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 15 1 15 7 8 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 @MOLECULE ZINC03869855 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1778 2 C2 1.1712 2.0895 0.0021 C.ar 1 <0> -0.1003 3 C3 2.3858 1.4368 -0.0134 C.ar 1 <0> -0.1625 4 C4 2.4270 0.0485 -0.0212 C.ar 1 <0> 0.1515 5 C5 1.2254 -0.6776 -0.0132 C.ar 1 <0> -0.1542 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0487 7 C7 1.2825 -2.1476 -0.0216 C.2 1 <0> 0.3118 8 C8 2.5139 -2.7424 -0.0371 C.2 1 <0> -0.4361 9 C9 3.6703 -1.9476 -0.0443 C.2 1 <0> 0.4867 10 O1 4.7616 -2.4898 -0.0581 O.2 1 <0> -0.4932 11 O2 3.6080 -0.6065 -0.0368 O.3 1 <0> -0.3131 12 C10 2.6284 -4.2450 -0.0458 C.3 1 <0> 0.1069 13 C11 2.7757 -4.7293 -1.4653 C.2 1 <0> -0.4360 14 C12 4.0187 -4.9640 -1.9853 C.2 1 <0> 0.3118 15 C13 4.1079 -5.4358 -3.3759 C.ar 1 <0> -0.1543 16 C14 5.3446 -5.6956 -3.9704 C.ar 1 <0> -0.0487 17 C15 5.3936 -6.1367 -5.2741 C.ar 1 <0> -0.1779 18 C16 4.2230 -6.3223 -5.9951 C.ar 1 <0> -0.1003 19 C17 2.9955 -6.0693 -5.4199 C.ar 1 <0> -0.1626 20 C18 2.9237 -5.6242 -4.1061 C.ar 1 <0> 0.1516 21 O3 1.7298 -5.3726 -3.5272 O.3 1 <0> -0.3131 22 C19 1.6380 -4.9470 -2.2571 C.2 1 <0> 0.4866 23 O4 0.5359 -4.7390 -1.7804 O.2 1 <0> -0.4928 24 O5 5.1325 -4.7677 -1.2435 O.3 1 <0> -0.6378 25 O6 0.1511 -2.8887 -0.0139 O.3 1 <0> -0.6374 26 H1 -0.9605 1.8975 0.0259 H 1 <0> 0.1129 27 H2 1.1444 3.1692 0.0081 H 1 <0> 0.1161 28 H3 3.3044 2.0047 -0.0198 H 1 <0> 0.1225 29 H4 -0.9239 -0.5599 0.0075 H 1 <0> 0.1295 30 H5 3.5013 -4.5462 0.5333 H 1 <0> 0.0390 31 H6 1.7317 -4.6803 0.3954 H 1 <0> 0.0388 32 H7 6.2572 -5.5512 -3.4112 H 1 <0> 0.1296 33 H8 6.3479 -6.3389 -5.7375 H 1 <0> 0.1129 34 H9 4.2736 -6.6679 -7.0171 H 1 <0> 0.1161 35 H10 2.0906 -6.2169 -5.9907 H 1 <0> 0.1225 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 12 1 17 9 10 2 18 9 11 1 19 12 13 1 20 12 30 1 21 12 31 1 22 13 22 1 23 13 14 2 24 14 15 1 25 14 24 1 26 15 20 ar 27 15 16 ar 28 16 17 ar 29 16 32 1 30 17 18 ar 31 17 33 1 32 18 19 ar 33 18 34 1 34 19 20 ar 35 19 35 1 36 20 21 1 37 21 22 1 38 22 23 2 @MOLECULE ZINC01677289 27 26 0 0 0 SMALL USER_CHARGES 2,6-diaminoheptanedioic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1442 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1315 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0166 4 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1375 5 C4 0.0665 1.1846 2.4845 C.2 1 <0> 0.4538 6 O1 -0.2591 0.2174 3.1314 O.co2 1 <0> -0.6118 7 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1315 8 C6 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0166 9 H2 -1.8223 1.3032 -3.6778 H 1 <0> 0.1375 10 C7 -0.1449 1.0205 -4.9664 C.2 1 <0> 0.4538 11 O2 0.6294 1.6795 -5.6192 O.co2 1 <0> -0.6118 12 H3 -1.7753 1.2154 -1.2238 H 1 <0> 0.0685 13 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0685 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0932 15 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1171 16 H7 -2.0063 -0.0317 1.3735 H 1 <0> 0.4376 17 H8 -2.5835 1.3343 2.1262 H 1 <0> 0.4353 18 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0932 19 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.1171 20 H11 0.2669 3.3778 -3.8334 H 1 <0> 0.4376 21 H12 -1.2286 3.4356 -4.5587 H 1 <0> 0.4353 22 O3 1.1366 1.9076 2.8505 O.co2 1 <0> -0.7002 23 N1 -2.0755 0.9830 1.3162 N.4 1 <0> -0.6278 24 H13 -2.5882 1.2362 0.4634 H 1 <0> 0.4171 25 O4 -0.4424 -0.2332 -5.3426 O.co2 1 <0> -0.7002 26 N2 -0.7039 3.0775 -3.7624 N.4 1 <0> -0.6278 27 H14 -1.1088 3.4546 -2.8975 H 1 <0> 0.4171 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 26 1 19 10 11 2 20 10 25 1 21 16 23 1 22 17 23 1 23 20 26 1 24 21 26 1 25 23 24 1 26 26 27 1 @MOLECULE ZINC00074709 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3624 0.0095 C.ar 1 <0> -0.1419 2 C2 1.1694 2.0828 0.0021 C.ar 1 <0> -0.0622 3 C3 2.3864 1.4343 -0.0130 C.ar 1 <0> -0.1344 4 C4 2.4291 0.0458 -0.0209 C.ar 1 <0> 0.1445 5 C5 1.2257 -0.6807 -0.0133 C.ar 1 <0> -0.1626 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0545 7 C7 1.2797 -2.1458 -0.0218 C.2 1 <0> 0.0000 8 C8 2.4988 -2.7419 -0.0367 C.2 1 <0> -0.2457 9 C9 3.6673 -1.9496 -0.0436 C.2 1 <0> 0.5065 10 O1 4.7551 -2.4967 -0.0571 O.2 1 <0> -0.4613 11 O2 3.6097 -0.6089 -0.0361 O.3 1 <0> -0.2712 12 H1 -0.9612 1.8855 0.0259 H 1 <0> 0.1364 13 H2 1.1390 3.1624 0.0078 H 1 <0> 0.1414 14 H3 3.3037 2.0043 -0.0191 H 1 <0> 0.1449 15 H4 -0.9244 -0.5590 0.0083 H 1 <0> 0.1397 16 H5 0.3743 -2.7344 -0.0160 H 1 <0> 0.1550 17 H6 2.5748 -3.8192 -0.0430 H 1 <0> 0.1655 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC12495616 54 57 0 0 0 SMALL USER_CHARGES 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -3.8064 6.8612 3.5474 C.3 1 <0> 0.0224 2 O1 -4.7865 6.4801 2.5798 O.3 1 <0> -0.3024 3 C2 -4.4515 5.4778 1.7233 C.ar 1 <0> 0.0836 4 C3 -3.2121 4.8793 1.8142 C.ar 1 <0> -0.0940 5 C4 -2.8763 3.8517 0.9310 C.ar 1 <0> -0.2120 6 C5 -3.7917 3.4258 -0.0470 C.ar 1 <0> 0.1536 7 C6 -5.0356 4.0388 -0.1261 C.ar 1 <0> -0.1748 8 C7 -5.3633 5.0560 0.7518 C.ar 1 <0> 0.1678 9 O2 -6.5814 5.6508 0.6684 O.3 1 <0> -0.2770 10 C8 -7.4680 5.1742 -0.3459 C.3 1 <0> 0.2194 11 H1 -7.5999 4.0977 -0.2369 H 1 <0> 0.0839 12 C9 -8.8239 5.8714 -0.2076 C.3 1 <0> 0.0650 13 H2 -9.2663 5.6197 0.7563 H 1 <0> 0.0833 14 C10 -9.7488 5.4003 -1.3340 C.3 1 <0> 0.0797 15 H3 -10.6978 5.9333 -1.2753 H 1 <0> 0.0868 16 C11 -9.0814 5.6891 -2.6822 C.3 1 <0> 0.0913 17 H4 -8.9499 6.7647 -2.8005 H 1 <0> 0.0929 18 C12 -7.7156 4.9989 -2.7249 C.3 1 <0> 0.1132 19 H5 -7.8509 3.9201 -2.6472 H 1 <0> 0.0868 20 O3 -6.9166 5.4589 -1.6331 O.3 1 <0> -0.3695 21 C13 -7.0166 5.3317 -4.0446 C.3 1 <0> 0.0881 22 O4 -5.7944 4.5967 -4.1347 O.3 1 <0> -0.5655 23 O5 -9.9029 5.1882 -3.7387 O.3 1 <0> -0.5475 24 O6 -9.9806 3.9960 -1.2064 O.3 1 <0> -0.5433 25 O7 -8.6446 7.2863 -0.2972 O.3 1 <0> -0.5452 26 O8 -3.4639 2.4323 -0.8978 O.3 1 <0> -0.2125 27 C14 -2.2860 1.8038 -0.8725 C.2 1 <0> 0.1409 28 C15 -1.3105 2.1153 0.0197 C.2 1 <0> -0.2512 29 C16 -1.5644 3.1834 1.0012 C.2 1 <0> 0.4323 30 O9 -0.7283 3.5024 1.8291 O.2 1 <0> -0.4554 31 C17 -0.0168 1.3896 0.0097 C.ar 1 <0> -0.0326 32 C18 1.1824 2.1000 0.0020 C.ar 1 <0> -0.0718 33 C19 2.3836 1.4223 -0.0135 C.ar 1 <0> -0.1427 34 C20 2.3991 0.0344 -0.0211 C.ar 1 <0> 0.1084 35 C21 1.2066 -0.6759 -0.0131 C.ar 1 <0> -0.1437 36 C22 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0957 37 O10 3.5844 -0.6305 -0.0369 O.3 1 <0> -0.4994 38 H6 -3.5663 6.0051 4.1779 H 1 <0> 0.0586 39 H7 -2.9051 7.2009 3.0373 H 1 <0> 0.0589 40 H8 -4.2004 7.6682 4.1651 H 1 <0> 0.1062 41 H9 -2.5057 5.2039 2.5639 H 1 <0> 0.1567 42 H10 -5.7476 3.7205 -0.8731 H 1 <0> 0.1607 43 H11 -7.6654 5.0614 -4.8777 H 1 <0> 0.0760 44 H12 -6.8020 6.3997 -4.0828 H 1 <0> 0.0550 45 H13 -5.2970 4.7589 -4.9480 H 1 <0> 0.3831 46 H14 -10.7852 5.5827 -3.7718 H 1 <0> 0.3861 47 H15 -10.4019 3.7409 -0.3743 H 1 <0> 0.3846 48 H16 -8.0648 7.6532 0.3842 H 1 <0> 0.3959 49 H17 -2.1017 1.0175 -1.5895 H 1 <0> 0.2035 50 H18 1.1710 3.1800 0.0076 H 1 <0> 0.1276 51 H19 3.3132 1.9722 -0.0198 H 1 <0> 0.1315 52 H20 1.2219 -1.7558 -0.0190 H 1 <0> 0.1319 53 H21 -0.9254 -0.5573 0.0083 H 1 <0> 0.1287 54 H22 3.9185 -0.8179 -0.9248 H 1 <0> 0.3916 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 41 1 10 5 29 1 11 5 6 ar 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 42 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 43 1 35 21 44 1 36 22 45 1 37 23 46 1 38 24 47 1 39 25 48 1 40 26 27 1 41 27 28 2 42 27 49 1 43 28 29 1 44 28 31 1 45 29 30 2 46 31 36 ar 47 31 32 ar 48 32 33 ar 49 32 50 1 50 33 34 ar 51 33 51 1 52 34 35 ar 53 34 37 1 54 35 36 ar 55 35 52 1 56 36 53 1 57 37 54 1 @MOLECULE ZINC04096672 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7051 1.5257 0.3072 C.3 1 <0> -0.1597 2 C2 0.8223 0.0003 0.3241 C.3 1 <0> -0.0154 3 C3 -0.5472 -0.5414 0.6507 C.3 1 <0> -0.1237 4 C4 -0.4835 -1.8788 1.3875 C.3 1 <0> -0.1674 5 C5 0.3811 -1.6823 2.6185 C.2 1 <0> 0.3861 6 O1 0.0018 -1.9981 3.7268 O.2 1 <0> -0.4553 7 C6 1.7050 -1.0874 2.3897 C.2 1 <0> -0.2311 8 C7 1.9017 -0.3407 1.3067 C.2 1 <0> -0.0300 9 C8 3.3008 0.1815 1.0274 C.3 1 <0> -0.0973 10 C9 3.6818 -0.2204 -0.4039 C.3 1 <0> -0.1086 11 C10 2.6146 0.2798 -1.3736 C.3 1 <0> -0.0783 12 H1 2.4952 1.3570 -1.2579 H 1 <0> 0.0976 13 C11 1.2764 -0.4200 -1.0715 C.3 1 <0> -0.1228 14 H2 1.4201 -1.5002 -1.0948 H 1 <0> 0.1103 15 C12 0.2475 -0.0379 -2.1042 C.2 1 <0> 0.3703 16 O2 -0.8607 0.3015 -1.7649 O.2 1 <0> -0.4345 17 C13 0.6200 -0.0836 -3.5795 C.3 1 <0> -0.1484 18 C14 1.9326 0.6699 -3.7178 C.3 1 <0> -0.1215 19 C15 2.9772 -0.0365 -2.8106 C.3 1 <0> -0.0840 20 H3 2.9682 -1.1134 -2.9787 H 1 <0> 0.0925 21 C16 4.2840 0.5969 -3.3089 C.3 1 <0> -0.1105 22 C17 4.0720 0.6511 -4.8454 C.3 1 <0> -0.1824 23 C18 2.5670 0.6395 -5.0789 C.2 1 <0> 0.3825 24 O3 1.9985 0.6092 -6.1440 O.2 1 <0> -0.4311 25 C19 1.7471 2.1197 -3.2654 C.3 1 <0> -0.1465 26 H4 1.6860 1.9635 0.1220 H 1 <0> 0.0647 27 H5 0.0172 1.8286 -0.4822 H 1 <0> 0.0717 28 H6 0.3286 1.8719 1.2697 H 1 <0> 0.0618 29 H7 -1.0729 0.1810 1.2751 H 1 <0> 0.0719 30 H8 -1.1043 -0.6753 -0.2766 H 1 <0> 0.1117 31 H9 -1.4863 -2.1855 1.6849 H 1 <0> 0.0925 32 H10 -0.0404 -2.6365 0.7412 H 1 <0> 0.0955 33 H11 2.5113 -1.2642 3.0861 H 1 <0> 0.1374 34 H12 3.3140 1.2674 1.1207 H 1 <0> 0.0846 35 H13 4.0056 -0.2580 1.7332 H 1 <0> 0.0820 36 H14 4.6436 0.2227 -0.6619 H 1 <0> 0.0798 37 H15 3.7524 -1.3061 -0.4698 H 1 <0> 0.0715 38 H16 0.7472 -1.1174 -3.9007 H 1 <0> 0.1034 39 H17 -0.1535 0.4012 -4.1752 H 1 <0> 0.0995 40 H18 4.4080 1.5998 -2.9002 H 1 <0> 0.0809 41 H19 5.1384 -0.0320 -3.0585 H 1 <0> 0.0834 42 H20 4.5038 1.5666 -5.2497 H 1 <0> 0.1018 43 H21 4.5310 -0.2182 -5.3164 H 1 <0> 0.1019 44 H22 1.3103 2.1357 -2.2669 H 1 <0> 0.0729 45 H23 2.7148 2.6211 -3.2467 H 1 <0> 0.0731 46 H24 1.0842 2.6352 -3.9603 H 1 <0> 0.0671 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 33 1 18 8 9 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 38 1 34 17 39 1 35 18 23 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 40 1 42 21 41 1 43 22 23 1 44 22 42 1 45 22 43 1 46 23 24 2 47 25 44 1 48 25 45 1 49 25 46 1 @MOLECULE ZINC12502479 50 50 0 0 0 SMALL USER_CHARGES 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one @ATOM 1 C1 -3.2813 2.3494 -1.9725 C.3 1 <0> -0.1066 2 C2 -2.2092 2.3878 -0.9142 C.2 1 <0> -0.2117 3 C3 -1.0681 3.1218 -1.1387 C.2 1 <0> 0.0208 4 C4 0.0274 3.1818 -0.1072 C.3 1 <0> -0.0394 5 C5 -0.5798 3.0209 1.2892 C.3 1 <0> -0.1075 6 C6 -1.3446 1.6955 1.3516 C.3 1 <0> -0.1625 7 C7 -2.3953 1.6777 0.2719 C.2 1 <0> 0.3899 8 O1 -3.4169 1.0389 0.4374 O.2 1 <0> -0.4656 9 C8 0.7427 4.5311 -0.2003 C.3 1 <0> -0.1422 10 C9 1.0297 2.0540 -0.3609 C.3 1 <0> -0.1406 11 C10 -0.9233 3.8224 -2.3411 C.2 1 <0> -0.1440 12 C11 -1.0362 3.1586 -3.5431 C.2 1 <0> -0.0750 13 C12 -1.0013 3.8764 -4.7459 C.2 1 <0> -0.0969 14 C13 -1.1132 3.2185 -5.9371 C.2 1 <0> -0.1027 15 C14 -1.0782 3.9386 -7.1436 C.2 1 <0> -0.1277 16 C15 -1.1896 3.2836 -8.3295 C.2 1 <0> -0.0994 17 C16 -1.1543 4.0098 -9.5463 C.2 1 <0> -0.0947 18 C17 -1.2638 3.3657 -10.7124 C.2 1 <0> -0.1387 19 C18 -1.2263 4.1378 -12.0061 C.3 1 <0> 0.0980 20 O2 -0.3716 3.4688 -12.9355 O.3 1 <0> -0.5706 21 C19 -0.9934 5.5080 -9.5252 C.3 1 <0> -0.1282 22 C20 -0.8404 5.3747 -4.7248 C.3 1 <0> -0.1263 23 H1 -3.0932 1.5166 -2.6502 H 1 <0> 0.0657 24 H2 -4.2546 2.2199 -1.4992 H 1 <0> 0.0682 25 H3 -3.2716 3.2838 -2.5336 H 1 <0> 0.0699 26 H4 0.2152 3.0189 2.0349 H 1 <0> 0.0811 27 H5 -1.2636 3.8464 1.4871 H 1 <0> 0.0723 28 H6 -0.7083 0.9367 1.2126 H 1 <0> 0.0919 29 H7 -1.8208 1.5955 2.3269 H 1 <0> 0.0943 30 H8 1.4580 4.6203 0.6173 H 1 <0> 0.0641 31 H9 1.2690 4.5985 -1.1525 H 1 <0> 0.0632 32 H10 0.0107 5.3359 -0.1320 H 1 <0> 0.0596 33 H11 0.5195 1.0930 -0.2952 H 1 <0> 0.0589 34 H12 1.4618 2.1687 -1.3550 H 1 <0> 0.0616 35 H13 1.8217 2.0967 0.3867 H 1 <0> 0.0674 36 H14 -0.7231 4.8836 -2.3271 H 1 <0> 0.1362 37 H15 -1.1515 2.0848 -3.5582 H 1 <0> 0.1194 38 H16 -1.2285 2.1448 -5.9522 H 1 <0> 0.1170 39 H17 -0.9629 5.0123 -7.1285 H 1 <0> 0.1242 40 H18 -1.3049 2.2099 -8.3446 H 1 <0> 0.1178 41 H19 -1.3792 2.2920 -10.7275 H 1 <0> 0.1199 42 H20 -2.2327 4.2028 -12.4197 H 1 <0> 0.0580 43 H21 -0.8448 5.1416 -11.8192 H 1 <0> 0.0590 44 H22 -0.2998 3.9109 -13.7925 H 1 <0> 0.3827 45 H23 0.0667 5.7600 -9.5557 H 1 <0> 0.0721 46 H24 -1.4945 5.9395 -10.3917 H 1 <0> 0.0682 47 H25 -1.4359 5.9082 -8.6129 H 1 <0> 0.0691 48 H26 0.2197 5.6267 -4.7553 H 1 <0> 0.0718 49 H27 -1.3415 5.8061 -5.5913 H 1 <0> 0.0694 50 H28 -1.2829 5.7748 -3.8126 H 1 <0> 0.0684 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 11 1 9 4 5 1 10 4 9 1 11 4 10 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 8 2 19 9 30 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 12 2 26 11 36 1 27 12 13 1 28 12 37 1 29 13 14 2 30 13 22 1 31 14 15 1 32 14 38 1 33 15 16 2 34 15 39 1 35 16 17 1 36 16 40 1 37 17 18 2 38 17 21 1 39 18 19 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE ZINC00901363 29 29 0 0 0 SMALL USER_CHARGES 2-amino-4-(2-formylaminophenyl)-4-oxo-butanoic acid @ATOM 1 C1 -1.0919 5.8928 0.3155 C.ar 1 <0> -0.1527 2 C2 0.0866 5.1705 0.2068 C.ar 1 <0> -0.0491 3 C3 0.0575 3.7938 0.1135 C.ar 1 <0> -0.1542 4 C4 -1.1571 3.1213 0.1172 C.ar 1 <0> 0.2191 5 C5 -2.3544 3.8494 0.2277 C.ar 1 <0> -0.2274 6 C6 -2.3068 5.2451 0.3268 C.ar 1 <0> -0.0443 7 C7 -3.6453 3.1514 0.2395 C.2 1 <0> 0.4133 8 O1 -3.6792 1.9389 0.2450 O.2 1 <0> -0.4901 9 C8 -4.9289 3.9411 0.2448 C.3 1 <0> -0.1600 10 C9 -6.1190 2.9797 0.2571 C.3 1 <0> -0.0079 11 H1 -6.0370 2.2892 -0.5823 H 1 <0> 0.1452 12 C10 -7.4000 3.7646 0.1386 C.2 1 <0> 0.4539 13 O2 -8.0583 3.9991 1.1243 O.co2 1 <0> -0.6118 14 N1 -1.1888 1.7337 0.0179 N.am 1 <0> -0.6717 15 C11 -0.1700 1.0769 -0.5713 C.2 1 <0> 0.4900 16 O3 0.7254 1.6984 -1.1030 O.2 1 <0> -0.5238 17 H2 -1.0566 6.9695 0.3920 H 1 <0> 0.1355 18 H3 1.0342 5.6885 0.1993 H 1 <0> 0.1356 19 H4 0.9808 3.2392 0.0338 H 1 <0> 0.1538 20 H5 -3.2216 5.8128 0.4124 H 1 <0> 0.1392 21 H6 -4.9602 4.5208 1.0590 H 1 <0> 0.1095 22 H7 -4.9752 4.5653 -0.6476 H 1 <0> 0.1512 23 H8 -5.3044 1.6377 1.5889 H 1 <0> 0.4234 24 H9 -6.1989 2.8404 2.3096 H 1 <0> 0.4315 25 H10 -1.9440 1.2392 0.3727 H 1 <0> 0.4236 26 H11 -0.1533 -0.0030 -0.5739 H 1 <0> 0.1519 27 O4 -7.8097 4.2033 -1.0620 O.co2 1 <0> -0.6968 28 N2 -6.1447 2.2085 1.5124 N.4 1 <0> -0.6256 29 H12 -6.9679 1.5948 1.5148 H 1 <0> 0.4387 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 21 1 17 9 22 1 18 10 11 1 19 10 12 1 20 10 28 1 21 12 13 2 22 12 27 1 23 14 15 am 24 14 25 1 25 15 16 2 26 15 26 1 27 23 28 1 28 24 28 1 29 28 29 1 @MOLECULE ZINC01555312 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0980 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1505 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0346 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.6585 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0346 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1505 7 S1 3.9337 -0.8316 -0.0405 S.o2 1 <0> 2.6970 8 O1 3.7065 -2.0864 -0.7404 O.2 1 <0> -1.0640 9 O2 4.8835 0.0178 -0.7423 O.2 1 <0> -1.0640 10 O3 4.3169 -1.0447 1.3465 O.3 1 <0> -1.0634 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1174 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1202 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1316 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1316 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1202 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 2 15 7 10 1 @MOLECULE ZINC01555311 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1465 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1591 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0780 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.6212 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0714 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1586 7 P1 3.9791 -0.8570 -0.0411 P.3 1 <0> 2.2227 8 O1 4.1161 -1.6500 -1.3853 O.2 1 <0> -1.1763 9 O2 5.1545 0.1716 0.0804 O.3 1 <0> -1.1768 10 O3 4.0339 -1.8573 1.1633 O.3 1 <0> -1.1764 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.0996 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1020 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1250 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1130 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1019 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 7 10 1 @MOLECULE ZINC05178630 54 53 0 0 0 SMALL USER_CHARGES octadecanedioic acid @ATOM 1 C1 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1202 2 C2 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1202 3 C3 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 4 C4 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1203 5 C5 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 6 C6 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1193 7 C7 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 8 C8 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0988 9 C9 1.2350 3.0943 0.0069 C.3 1 <0> -0.1581 10 C10 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4573 11 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6425 12 C11 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1199 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1203 14 C13 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1193 15 C14 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1193 16 C15 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1198 17 C16 11.8783 16.9722 -0.0202 C.3 1 <0> -0.0989 18 C17 13.3394 17.4259 -0.0317 C.3 1 <0> -0.1581 19 C18 13.3978 18.9318 -0.0242 C.2 1 <0> 0.4573 20 O2 12.3757 19.5760 -0.0110 O.co2 1 <0> -0.6424 21 H1 6.8090 11.4123 -0.8917 H 1 <0> 0.0596 22 H2 6.8260 11.4027 0.8882 H 1 <0> 0.0596 23 H3 7.7653 9.1080 0.8669 H 1 <0> 0.0596 24 H4 7.7483 9.1175 -0.9130 H 1 <0> 0.0596 25 H5 5.2886 9.4297 -0.8878 H 1 <0> 0.0594 26 H6 5.3056 9.4201 0.8920 H 1 <0> 0.0594 27 H7 6.2449 7.1254 0.8707 H 1 <0> 0.0596 28 H8 6.2279 7.1350 -0.9091 H 1 <0> 0.0596 29 H9 3.7681 7.4471 -0.8840 H 1 <0> 0.0586 30 H10 3.7851 7.4376 0.8959 H 1 <0> 0.0586 31 H11 4.7244 5.1428 0.8746 H 1 <0> 0.0594 32 H12 4.7074 5.1524 -0.9053 H 1 <0> 0.0594 33 H13 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 34 H14 2.2646 5.4550 0.8998 H 1 <0> 0.0553 35 H15 3.2039 3.1603 0.8785 H 1 <0> 0.0582 36 H16 3.1869 3.1698 -0.9014 H 1 <0> 0.0582 37 H17 0.7271 3.4820 -0.8762 H 1 <0> 0.0612 38 H18 0.7441 3.4725 0.9036 H 1 <0> 0.0612 39 H19 9.2858 11.0905 0.8630 H 1 <0> 0.0594 40 H20 9.2688 11.1001 -0.9169 H 1 <0> 0.0594 41 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0597 42 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0597 43 H23 10.8063 13.0731 0.8591 H 1 <0> 0.0586 44 H24 10.7893 13.0826 -0.9207 H 1 <0> 0.0586 45 H25 9.8500 15.3774 -0.8994 H 1 <0> 0.0594 46 H26 9.8670 15.3678 0.8804 H 1 <0> 0.0594 47 H27 12.3268 15.0556 0.8553 H 1 <0> 0.0553 48 H28 12.3098 15.0652 -0.9246 H 1 <0> 0.0553 49 H29 11.3704 17.3600 -0.9033 H 1 <0> 0.0582 50 H30 11.3874 17.3504 0.8765 H 1 <0> 0.0582 51 H31 13.8472 17.0382 0.8514 H 1 <0> 0.0612 52 H32 13.8302 17.0478 -0.9285 H 1 <0> 0.0612 53 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7815 54 O4 14.5854 19.5574 -0.0322 O.co2 1 <0> -0.7816 @BOND 1 1 2 1 2 1 12 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 1 27 9 37 1 28 9 38 1 29 10 11 2 30 10 53 1 31 12 13 1 32 12 39 1 33 12 40 1 34 13 14 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 43 1 39 14 44 1 40 15 16 1 41 15 45 1 42 15 46 1 43 16 17 1 44 16 47 1 45 16 48 1 46 17 18 1 47 17 49 1 48 17 50 1 49 18 19 1 50 18 51 1 51 18 52 1 52 19 20 2 53 19 54 1 @MOLECULE ZINC13529033 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3349 0.0094 C.cat 1 <0> 0.7530 2 N1 1.1316 2.0247 0.0021 N.am 1 <0> -0.6147 3 H1 1.1137 2.9945 0.0075 H 1 <0> 0.4721 4 C2 2.3125 1.3733 -0.0122 C.2 1 <0> 0.7053 5 O1 3.3547 2.0011 -0.0180 O.2 1 <0> -0.4356 6 N2 2.3361 0.0253 -0.0197 N.am 1 <0> -0.6407 7 H2 3.1835 -0.4466 -0.0297 H 1 <0> 0.4740 8 C3 1.1777 -0.6647 -0.0128 C.2 1 <0> 0.7053 9 O2 1.1931 -1.8813 -0.0199 O.2 1 <0> -0.4357 10 N3 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6147 11 N4 -1.2055 1.9971 0.0300 N.pl3 1 <0> -0.7498 12 H3 -2.0378 1.4990 0.0393 H 1 <0> 0.4546 13 H4 -1.2205 2.9670 0.0354 H 1 <0> 0.4546 14 H5 -0.8318 -0.4996 0.0073 H 1 <0> 0.4722 @BOND 1 1 10 2 2 1 2 1 3 1 11 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 am 8 6 7 1 9 6 8 am 10 8 9 2 11 8 10 am 12 10 14 1 13 11 12 1 14 11 13 1 @MOLECULE ZINC00895176 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1410 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1487 3 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0588 4 C4 -1.4086 -2.0397 -0.1212 C.2 1 <0> 0.5095 5 O1 -1.9195 -2.6614 0.7948 O.co2 1 <0> -0.6952 6 O2 -0.8812 -2.6372 -1.0439 O.co2 1 <0> -0.7373 7 O3 -2.1976 -0.0731 1.0006 O.3 1 <0> -0.5803 8 C5 0.6216 -0.5051 1.2812 C.2 1 <0> 0.4982 9 O4 0.2761 -1.5778 1.7465 O.co2 1 <0> -0.7010 10 O5 1.4682 0.1622 1.8507 O.co2 1 <0> -0.6856 11 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.5048 12 O6 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6609 13 O7 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7650 14 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0185 15 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0415 16 H3 0.5883 -0.3548 -0.8473 H 1 <0> 0.0588 17 H4 -1.8771 -0.1705 -1.0381 H 1 <0> 0.0528 18 H5 -1.8560 -0.3585 1.8590 H 1 <0> 0.3723 @BOND 1 1 2 1 2 1 11 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 8 1 7 2 16 1 8 3 4 1 9 3 7 1 10 3 17 1 11 4 5 2 12 4 6 1 13 7 18 1 14 8 9 2 15 8 10 1 16 11 12 2 17 11 13 1 @MOLECULE ZINC04082210 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5218 0.0104 C.3 1 <0> -0.1430 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1122 3 C3 -1.3857 -0.5866 -0.0035 C.3 1 <0> -0.0989 4 C4 -1.9996 -0.5826 1.3999 C.3 1 <0> -0.1076 5 C5 -1.1675 0.1682 2.4204 C.3 1 <0> -0.0724 6 H1 -1.1241 1.2223 2.1006 H 1 <0> 0.0754 7 C6 0.2613 -0.3379 2.5185 C.3 1 <0> -0.0549 8 H2 0.8887 0.3893 3.0470 H 1 <0> 0.0793 9 C7 0.8307 -0.6147 1.1467 C.3 1 <0> -0.0789 10 H3 0.8775 -1.7175 1.0068 H 1 <0> 0.0762 11 C8 2.2258 -0.0471 0.8447 C.3 1 <0> -0.1107 12 C9 2.2947 -0.1578 -0.7049 C.3 1 <0> -0.1851 13 C10 0.8677 -0.4034 -1.1868 C.2 1 <0> 0.3727 14 O1 0.4922 -0.8138 -2.2474 O.2 1 <0> -0.4313 15 C11 0.2903 -1.6733 3.2822 C.3 1 <0> -0.0853 16 C12 -0.4675 -1.5852 4.5666 C.2 1 <0> -0.1522 17 C13 -1.4253 -0.7336 4.7753 C.2 1 <0> -0.1035 18 C14 -1.8631 0.2797 3.7655 C.3 1 <0> -0.0130 19 C15 -3.3810 0.2151 3.5950 C.3 1 <0> -0.1032 20 C16 -4.0836 0.2949 4.9491 C.3 1 <0> -0.1146 21 C17 -3.6441 -0.8591 5.8490 C.3 1 <0> 0.1092 22 H4 -3.8646 -1.8075 5.3578 H 1 <0> 0.0546 23 C18 -2.1397 -0.7628 6.1159 C.3 1 <0> -0.1167 24 O2 -4.3528 -0.7931 7.0896 O.3 1 <0> -0.5695 25 C19 -1.5133 1.6694 4.3162 C.3 1 <0> -0.1466 26 H5 0.9711 1.9000 -0.2454 H 1 <0> 0.0619 27 H6 -0.7442 1.8794 -0.7202 H 1 <0> 0.0620 28 H7 -0.2976 1.8760 1.0028 H 1 <0> 0.0777 29 H8 -2.0251 -0.0101 -0.6869 H 1 <0> 0.0659 30 H9 -1.3497 -1.6190 -0.3829 H 1 <0> 0.0631 31 H10 -2.9987 -0.1247 1.3411 H 1 <0> 0.0678 32 H11 -2.1401 -1.6188 1.7357 H 1 <0> 0.0599 33 H12 2.3244 0.9830 1.1723 H 1 <0> 0.0797 34 H13 2.9984 -0.6676 1.3042 H 1 <0> 0.0746 35 H14 2.6805 0.7676 -1.1290 H 1 <0> 0.1010 36 H15 2.9317 -0.9955 -0.9873 H 1 <0> 0.0922 37 H16 -0.1500 -2.4495 2.6526 H 1 <0> 0.0732 38 H17 1.3300 -1.9370 3.4888 H 1 <0> 0.0693 39 H18 -0.2066 -2.2643 5.3675 H 1 <0> 0.1032 40 H19 -3.7106 1.0468 2.9673 H 1 <0> 0.0726 41 H20 -3.6522 -0.7248 3.1077 H 1 <0> 0.0688 42 H21 -3.8748 1.2440 5.4372 H 1 <0> 0.0726 43 H22 -5.1661 0.2222 4.7885 H 1 <0> 0.0677 44 H23 -1.8135 -1.6361 6.6837 H 1 <0> 0.0683 45 H24 -1.9199 0.1411 6.6807 H 1 <0> 0.0804 46 H25 -4.1233 -1.4971 7.7116 H 1 <0> 0.3783 47 H26 -1.8702 2.4340 3.6261 H 1 <0> 0.0575 48 H27 -1.9892 1.8057 5.2873 H 1 <0> 0.0587 49 H28 -0.4323 1.7551 4.4261 H 1 <0> 0.0555 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC03593622 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5406 0.0105 C.3 1 <0> -0.1575 2 C2 1.4746 1.9364 -0.0016 C.3 1 <0> -0.1575 3 C3 2.2212 0.5840 -0.0160 C.3 1 <0> 0.0419 4 O1 1.2773 -0.3526 -0.5795 O.3 1 <0> -0.3782 5 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0419 6 H1 -0.5048 1.9110 0.9131 H 1 <0> 0.0772 7 H2 -0.5219 1.9206 -0.8786 H 1 <0> 0.0756 8 H3 1.7099 2.5121 -0.8968 H 1 <0> 0.0756 9 H4 1.7270 2.5024 0.8950 H 1 <0> 0.0772 10 H5 3.1113 0.6486 -0.6419 H 1 <0> 0.0919 11 H6 2.4900 0.2882 0.9981 H 1 <0> 0.0600 12 H7 -0.0695 -0.3901 1.0188 H 1 <0> 0.0600 13 H8 -0.8126 -0.3912 -0.6100 H 1 <0> 0.0919 @BOND 1 1 5 1 2 1 2 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 5 1 12 5 12 1 13 5 13 1 @MOLECULE ZINC01693280 20 21 0 0 0 SMALL USER_CHARGES naphthalene-1-carbaldehyde @ATOM 1 C1 1.1549 1.7765 -0.0099 C.ar 1 <0> -0.1223 2 C2 1.1557 3.1692 -0.0031 C.ar 1 <0> -0.0974 3 C3 -0.0139 3.8700 0.0143 C.ar 1 <0> -0.1225 4 C4 -1.2322 3.1822 0.0258 C.ar 1 <0> -0.0124 5 C5 -1.2371 1.7660 0.0139 C.ar 1 <0> -0.0694 6 C6 -0.0126 1.0758 0.0009 C.ar 1 <0> -0.0943 7 C7 -2.4628 1.0792 0.0196 C.ar 1 <0> -0.0639 8 C8 -3.6421 1.7604 0.0314 C.ar 1 <0> -0.1386 9 C9 -3.6870 3.1467 0.0387 C.ar 1 <0> -0.0350 10 C10 -2.5111 3.8926 0.0446 C.ar 1 <0> -0.1917 11 C11 -2.5538 5.3585 0.0519 C.2 1 <0> 0.3824 12 O1 -3.6173 5.9349 -0.0418 O.2 1 <0> -0.4579 13 H1 2.0945 1.2442 -0.0245 H 1 <0> 0.1271 14 H2 2.0955 3.7013 -0.0120 H 1 <0> 0.1285 15 H3 0.0002 4.9499 0.0188 H 1 <0> 0.1312 16 H4 0.0020 -0.0040 -0.0050 H 1 <0> 0.1309 17 H5 -2.4699 -0.0008 0.0142 H 1 <0> 0.1324 18 H6 -4.5686 1.2055 0.0355 H 1 <0> 0.1310 19 H7 -4.6417 3.6516 0.0479 H 1 <0> 0.1367 20 H8 -1.6386 5.9250 0.1408 H 1 <0> 0.1053 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 1 20 11 12 2 21 11 20 1 @MOLECULE ZINC03594299 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2847 1.0309 -0.1230 C.ar 1 <0> -0.1022 2 C2 0.8425 1.8286 -0.0532 C.ar 1 <0> -0.1089 3 C3 2.0925 1.2455 -0.0277 C.ar 1 <0> -0.1070 4 C4 2.2267 -0.1358 -0.0677 C.ar 1 <0> -0.1150 5 C5 1.1051 -0.9318 -0.1274 C.ar 1 <0> -0.0770 6 C6 -0.1526 -0.3413 -0.1608 C.ar 1 <0> -0.1134 7 C7 1.1708 -2.4363 -0.1429 C.3 1 <0> -0.1033 8 C8 2.5529 -2.9160 -0.5833 C.3 1 <0> 0.1112 9 N1 3.5596 -2.1556 0.1755 N.pl3 1 <0> -0.6125 10 C9 3.6221 -0.7078 -0.0512 C.3 1 <0> 0.1575 11 C10 4.4030 -2.7746 1.0568 C.cat 1 <0> 0.7539 12 N2 3.9690 -3.8030 1.7836 N.pl3 1 <0> -0.7864 13 N3 5.6583 -2.3489 1.1882 N.pl3 1 <0> -0.7855 14 H1 -1.2661 1.4811 -0.1433 H 1 <0> 0.1319 15 H2 0.7448 2.9037 -0.0192 H 1 <0> 0.1329 16 H3 2.9734 1.8682 0.0235 H 1 <0> 0.1289 17 H4 -1.0342 -0.9626 -0.2165 H 1 <0> 0.1291 18 H5 0.9621 -2.8145 0.8579 H 1 <0> 0.0857 19 H6 0.4208 -2.8207 -0.8341 H 1 <0> 0.1055 20 H7 2.6583 -3.9802 -0.3721 H 1 <0> 0.0999 21 H8 2.6827 -2.7366 -1.6505 H 1 <0> 0.1089 22 H9 4.1061 -0.5110 -1.0078 H 1 <0> 0.1046 23 H10 4.1965 -0.2399 0.7483 H 1 <0> 0.1017 24 H11 3.0348 -4.0615 1.7488 H 1 <0> 0.4407 25 H12 5.9887 -1.6319 0.6247 H 1 <0> 0.4413 26 H13 6.2419 -2.7559 1.8475 H 1 <0> 0.4388 27 H14 4.5873 -4.2934 2.3476 H 1 <0> 0.4386 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 10 1 20 9 11 1 21 10 22 1 22 10 23 1 23 11 12 2 24 11 13 1 25 12 24 1 26 12 27 1 27 13 25 1 28 13 26 1 @MOLECULE ZINC13522804 33 35 0 0 0 SMALL USER_CHARGES [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 0.6233 3.9813 0.0188 C.2 1 <0> 0.3739 2 N1 -0.6869 3.6284 0.0294 N.am 1 <0> -0.6464 3 H1 -1.3713 4.3158 0.0398 H 1 <0> 0.4219 4 C2 -1.0441 2.3247 0.0297 C.2 1 <0> 0.5779 5 O1 -2.2181 1.9971 0.0447 O.2 1 <0> -0.5170 6 C3 -0.0163 1.3491 0.0095 C.2 1 <0> -0.0983 7 C4 1.3129 1.7829 -0.0009 C.2 1 <0> 0.2427 8 N2 1.5804 3.0964 0.0043 N.2 1 <0> -0.5061 9 N3 2.0814 0.6514 -0.0143 N.pl3 1 <0> -0.4368 10 C5 1.2364 -0.4179 -0.0120 C.2 1 <0> 0.2573 11 N4 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4370 12 C6 3.5454 0.5987 -0.0281 C.3 1 <0> 0.2898 13 H2 3.9483 1.4173 -0.6245 H 1 <0> 0.1120 14 C7 4.0994 0.6596 1.4126 C.3 1 <0> -0.1879 15 C8 5.3155 -0.2959 1.3861 C.3 1 <0> 0.0773 16 H3 5.1700 -1.1208 2.0836 H 1 <0> 0.0863 17 C9 5.3526 -0.8167 -0.0678 C.3 1 <0> 0.0888 18 H4 6.0345 -0.2166 -0.6703 H 1 <0> 0.0941 19 O2 3.9979 -0.6711 -0.5466 O.3 1 <0> -0.3377 20 C10 5.7724 -2.2877 -0.0962 C.3 1 <0> 0.1396 21 O3 5.8418 -2.7372 -1.4509 O.3 1 <0> -0.7514 22 P1 6.2541 -4.2398 -1.8561 P.3 1 <0> 2.1310 23 O4 7.5652 -4.5709 -1.2545 O.2 1 <0> -1.1647 24 O5 6.5172 0.4131 1.6948 O.3 1 <0> -0.5486 25 H5 0.8816 5.0299 0.0221 H 1 <0> 0.2151 26 H6 1.5444 -1.4530 -0.0208 H 1 <0> 0.2334 27 H7 4.4136 1.6739 1.6584 H 1 <0> 0.0979 28 H8 3.3527 0.3071 2.1241 H 1 <0> 0.0872 29 H9 6.7504 -2.3955 0.3729 H 1 <0> 0.0599 30 H10 5.0407 -2.8849 0.4478 H 1 <0> 0.0446 31 H11 6.5474 0.7623 2.5961 H 1 <0> 0.3765 32 O6 5.1397 -5.2671 -1.3130 O.3 1 <0> -1.1976 33 O7 6.3546 -4.3550 -3.4588 O.3 1 <0> -1.1777 @BOND 1 1 8 2 2 1 2 1 3 1 25 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 26 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 27 1 21 14 28 1 22 15 16 1 23 15 17 1 24 15 24 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 32 1 34 22 33 1 35 24 31 1 @MOLECULE ZINC01548798 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.1054 2 C2 1.1709 2.0861 0.0021 C.ar 1 <0> -0.0660 3 C3 2.3773 1.4123 -0.0131 C.ar 1 <0> -0.1009 4 C4 2.3967 0.0287 -0.0207 C.ar 1 <0> -0.0241 5 C5 1.2083 -0.6792 -0.0132 C.ar 1 <0> -0.1630 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0747 7 C7 1.2285 -2.1860 -0.0220 C.3 1 <0> 0.0419 8 N1 1.4889 -2.6802 1.3367 N.4 1 <0> -0.5109 9 C8 1.5086 -4.1490 1.3281 C.3 1 <0> -0.0102 10 C9 1.7798 -4.6637 2.7432 C.3 1 <0> -0.1163 11 C10 3.1848 -4.2425 3.1786 C.3 1 <0> -0.1343 12 C11 3.4560 -4.7572 4.5936 C.3 1 <0> -0.1112 13 C12 3.3532 -6.2837 4.6096 C.3 1 <0> -0.1176 14 C13 1.9482 -6.7048 4.1742 C.3 1 <0> -0.1323 15 C14 1.6771 -6.1901 2.7591 C.3 1 <0> -0.1118 16 C15 3.6244 -6.7984 6.0246 C.3 1 <0> -0.0098 17 N2 3.6441 -8.2672 6.0161 N.4 1 <0> -0.5107 18 C16 3.9045 -8.7614 7.3747 C.3 1 <0> 0.0419 19 C17 3.9247 -10.2682 7.3659 C.ar 1 <0> -0.1628 20 C18 2.8113 -10.9770 7.7767 C.ar 1 <0> -0.0758 21 C19 2.8297 -12.3590 7.7687 C.ar 1 <0> -0.1060 22 C20 3.9615 -13.0334 7.3494 C.ar 1 <0> -0.0661 23 C21 5.0751 -12.3260 6.9380 C.ar 1 <0> -0.1005 24 C22 5.0555 -10.9424 6.9413 C.ar 1 <0> -0.0239 25 Cl1 6.4517 -10.0530 6.4184 Cl 1 <0> -0.0553 26 Cl2 3.9119 -0.8184 -0.0403 Cl 1 <0> -0.0576 27 H1 -0.9592 1.9049 0.0260 H 1 <0> 0.1471 28 H2 1.1556 3.1659 0.0077 H 1 <0> 0.1498 29 H3 3.3048 1.9655 -0.0193 H 1 <0> 0.1495 30 H4 -0.9258 -0.5566 0.0079 H 1 <0> 0.1447 31 H5 0.2644 -2.5603 -0.3662 H 1 <0> 0.1483 32 H6 2.0141 -2.5349 -0.6922 H 1 <0> 0.1413 33 H7 2.3814 -2.3337 1.6553 H 1 <0> 0.4219 34 H8 0.5445 -4.5233 0.9839 H 1 <0> 0.1401 35 H9 2.2942 -4.4979 0.6578 H 1 <0> 0.1355 36 H10 1.0453 -4.2429 3.4298 H 1 <0> 0.1005 37 H11 3.9194 -4.6633 2.4919 H 1 <0> 0.0857 38 H12 3.2580 -3.1551 3.1672 H 1 <0> 0.0692 39 H13 4.4569 -4.4572 4.9038 H 1 <0> 0.0870 40 H14 2.7214 -4.3364 5.2803 H 1 <0> 0.0822 41 H15 4.0878 -6.7045 3.9229 H 1 <0> 0.0994 42 H16 1.8750 -7.7923 4.1855 H 1 <0> 0.0700 43 H17 1.2137 -6.2840 4.8608 H 1 <0> 0.0863 44 H18 0.6761 -6.4902 2.4489 H 1 <0> 0.0874 45 H19 2.4116 -6.6109 2.0725 H 1 <0> 0.0816 46 H20 4.5885 -6.4240 6.3689 H 1 <0> 0.1378 47 H21 2.8388 -6.4495 6.6949 H 1 <0> 0.1379 48 H22 2.7517 -8.6137 5.6974 H 1 <0> 0.4262 49 H23 4.8686 -8.3870 7.7190 H 1 <0> 0.1422 50 H24 3.1189 -8.4125 8.0450 H 1 <0> 0.1474 51 H25 1.9269 -10.4507 8.1044 H 1 <0> 0.1439 52 H26 1.9598 -12.9123 8.0904 H 1 <0> 0.1467 53 H27 3.9754 -14.1133 7.3436 H 1 <0> 0.1497 54 H28 5.9591 -12.8529 6.6105 H 1 <0> 0.1497 55 H29 0.7617 -2.3572 1.9571 H 1 <0> 0.4293 56 H30 4.3713 -8.5902 5.3956 H 1 <0> 0.4248 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 55 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 15 1 23 10 11 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 1 32 13 16 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 44 1 38 15 45 1 39 16 17 1 40 16 46 1 41 16 47 1 42 17 18 1 43 17 48 1 44 17 56 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 24 ar 49 19 20 ar 50 20 21 ar 51 20 51 1 52 21 22 ar 53 21 52 1 54 22 23 ar 55 22 53 1 56 23 24 ar 57 23 54 1 58 24 25 1 @MOLECULE ZINC01622055 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1514 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1197 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0976 4 H1 1.7103 -0.0491 -1.3098 H 1 <0> 0.0542 5 C4 0.8493 -2.0210 -1.2049 C.3 1 <0> -0.1883 6 O1 -0.0359 -0.1233 -2.4115 O.3 1 <0> -0.5678 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0516 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0616 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 10 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0744 11 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0692 12 H7 -0.1428 -2.4694 -1.1520 H 1 <0> 0.0637 13 H8 1.3594 -2.3725 -2.1017 H 1 <0> 0.0578 14 H9 1.4245 -2.3064 -0.3242 H 1 <0> 0.0659 15 H10 0.3599 -0.4042 -3.2478 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 @MOLECULE ZINC08860480 118 117 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.8152 -1.1659 1.4562 C.3 1 <0> -0.1543 2 C2 -7.1179 -2.5250 1.3685 C.3 1 <0> -0.1262 3 C3 -6.4654 -2.6756 -0.0071 C.3 1 <0> -0.1213 4 C4 -5.7681 -4.0347 -0.0948 C.3 1 <0> -0.1212 5 C5 -5.1155 -4.1853 -1.4704 C.3 1 <0> -0.1206 6 C6 -4.4183 -5.5444 -1.5581 C.3 1 <0> -0.1207 7 C7 -3.7657 -5.6950 -2.9337 C.3 1 <0> -0.1205 8 C8 -3.0684 -7.0541 -3.0214 C.3 1 <0> -0.1207 9 C9 -2.4159 -7.2047 -4.3970 C.3 1 <0> -0.1204 10 C10 -1.7186 -8.5637 -4.4847 C.3 1 <0> -0.1208 11 C11 -1.0661 -8.7144 -5.8603 C.3 1 <0> -0.1203 12 C12 -0.3688 -10.0734 -5.9480 C.3 1 <0> -0.1210 13 C13 0.2837 -10.2241 -7.3236 C.3 1 <0> -0.1201 14 C14 0.9810 -11.5831 -7.4113 C.3 1 <0> -0.1205 15 C15 1.6335 -11.7338 -8.7869 C.3 1 <0> -0.1194 16 C16 2.3308 -13.0928 -8.8746 C.3 1 <0> -0.1102 17 C17 2.9833 -13.2434 -10.2502 C.3 1 <0> -0.1103 18 C18 3.6701 -14.5821 -10.3366 C.2 1 <0> 0.4563 19 O1 3.6407 -15.3380 -9.3945 O.2 1 <0> -0.5155 20 O2 4.3145 -14.9345 -11.4601 O.3 1 <0> -0.3126 21 C19 4.9431 -16.2178 -11.4720 C.3 1 <0> 0.0732 22 C20 5.6214 -16.4409 -12.8252 C.3 1 <0> 0.0908 23 H1 6.1750 -17.3796 -12.8038 H 1 <0> 0.1169 24 C21 6.5850 -15.2869 -13.1091 C.3 1 <0> 0.0604 25 O3 5.8812 -14.0463 -13.0221 O.3 1 <0> -0.5423 26 O4 4.6291 -16.4964 -13.8520 O.3 1 <0> -0.3310 27 C22 4.9026 -17.2576 -14.9232 C.2 1 <0> 0.4590 28 O5 5.9498 -17.8569 -14.9870 O.2 1 <0> -0.5079 29 C23 3.9035 -17.3647 -16.0463 C.3 1 <0> -0.1140 30 C24 4.4569 -18.2864 -17.1350 C.3 1 <0> -0.1035 31 C25 3.4425 -18.3951 -18.2753 C.3 1 <0> -0.1012 32 C26 3.9876 -19.3029 -19.3476 C.2 1 <0> -0.1588 33 C27 3.2692 -20.3086 -19.7819 C.2 1 <0> -0.1494 34 C28 1.8392 -20.4629 -19.3320 C.3 1 <0> -0.0843 35 C29 0.9431 -20.5801 -20.5380 C.2 1 <0> -0.1520 36 C30 0.1024 -21.5800 -20.6346 C.2 1 <0> -0.1510 37 C31 -0.0878 -22.5196 -19.4718 C.3 1 <0> -0.0838 38 C32 -1.5531 -22.6059 -19.1302 C.2 1 <0> -0.1524 39 C33 -2.1409 -23.7743 -19.0574 C.2 1 <0> -0.1508 40 C34 -1.3217 -25.0365 -19.1401 C.3 1 <0> -0.0836 41 C35 -1.6310 -25.9147 -17.9552 C.2 1 <0> -0.1535 42 C36 -1.9975 -27.1588 -18.1399 C.2 1 <0> -0.1579 43 C37 -1.9520 -27.7606 -19.5208 C.3 1 <0> -0.1025 44 C38 -1.1628 -29.0707 -19.4804 C.3 1 <0> -0.1145 45 C39 -1.1166 -29.6817 -20.8824 C.3 1 <0> -0.1214 46 C40 -0.3274 -30.9918 -20.8420 C.3 1 <0> -0.1260 47 C41 -0.2812 -31.6028 -22.2439 C.3 1 <0> -0.1543 48 H2 -7.0825 -0.3718 1.3126 H 1 <0> 0.0533 49 H3 -8.5797 -1.0992 0.6822 H 1 <0> 0.0533 50 H4 -8.2800 -1.0586 2.4362 H 1 <0> 0.0534 51 H5 -6.3533 -2.5917 2.1426 H 1 <0> 0.0602 52 H6 -7.8505 -3.3192 1.5121 H 1 <0> 0.0602 53 H7 -7.2299 -2.6089 -0.7812 H 1 <0> 0.0605 54 H8 -5.7327 -1.8814 -0.1507 H 1 <0> 0.0605 55 H9 -5.0035 -4.1014 0.6793 H 1 <0> 0.0605 56 H10 -6.5007 -4.8289 0.0488 H 1 <0> 0.0605 57 H11 -5.8801 -4.1186 -2.2445 H 1 <0> 0.0604 58 H12 -4.3829 -3.3911 -1.6140 H 1 <0> 0.0604 59 H13 -3.6537 -5.6111 -0.7840 H 1 <0> 0.0603 60 H14 -5.1509 -6.3386 -1.4145 H 1 <0> 0.0604 61 H15 -4.5303 -5.6283 -3.7078 H 1 <0> 0.0603 62 H16 -3.0331 -4.9008 -3.0773 H 1 <0> 0.0603 63 H17 -2.3039 -7.1208 -2.2473 H 1 <0> 0.0603 64 H18 -3.8011 -7.8482 -2.8778 H 1 <0> 0.0603 65 H19 -3.1805 -7.1380 -5.1711 H 1 <0> 0.0603 66 H20 -1.6833 -6.4105 -4.5406 H 1 <0> 0.0602 67 H21 -0.9541 -8.6304 -3.7106 H 1 <0> 0.0603 68 H22 -2.4513 -9.3579 -4.3411 H 1 <0> 0.0603 69 H23 -1.8306 -8.6477 -6.6344 H 1 <0> 0.0604 70 H24 -0.3335 -7.9202 -6.0039 H 1 <0> 0.0603 71 H25 0.3957 -10.1401 -5.1739 H 1 <0> 0.0605 72 H26 -1.1015 -10.8676 -5.8044 H 1 <0> 0.0606 73 H27 -0.4808 -10.1574 -8.0977 H 1 <0> 0.0610 74 H28 1.0163 -9.4299 -7.4672 H 1 <0> 0.0609 75 H29 1.7455 -11.6498 -6.6372 H 1 <0> 0.0622 76 H30 0.2483 -12.3773 -7.2677 H 1 <0> 0.0623 77 H31 0.8690 -11.6671 -9.5610 H 1 <0> 0.0645 78 H32 2.3661 -10.9396 -8.9305 H 1 <0> 0.0643 79 H33 3.0953 -13.1595 -8.1005 H 1 <0> 0.0708 80 H34 1.5982 -13.8870 -8.7310 H 1 <0> 0.0710 81 H35 2.2188 -13.1767 -11.0243 H 1 <0> 0.1051 82 H36 3.7159 -12.4492 -10.3938 H 1 <0> 0.1056 83 H37 5.6898 -16.2640 -10.6793 H 1 <0> 0.0873 84 H38 4.1927 -16.9915 -11.3098 H 1 <0> 0.0765 85 H39 7.3921 -15.2989 -12.3765 H 1 <0> 0.0623 86 H40 7.0013 -15.3991 -14.1102 H 1 <0> 0.0535 87 H41 6.4314 -13.2692 -13.1911 H 1 <0> 0.3747 88 H42 2.9690 -17.7749 -15.6635 H 1 <0> 0.1072 89 H43 3.7211 -16.3754 -16.4659 H 1 <0> 0.1087 90 H44 5.3913 -17.8762 -17.5179 H 1 <0> 0.0732 91 H45 4.6393 -19.2757 -16.7154 H 1 <0> 0.0736 92 H46 2.5081 -18.8053 -17.8924 H 1 <0> 0.0790 93 H47 3.2601 -17.4058 -18.6949 H 1 <0> 0.0735 94 H48 4.9705 -19.1243 -19.7581 H 1 <0> 0.1109 95 H49 3.7018 -21.0272 -20.4622 H 1 <0> 0.1099 96 H50 1.7454 -21.3607 -18.7210 H 1 <0> 0.0835 97 H51 1.5469 -19.5920 -18.7454 H 1 <0> 0.0841 98 H52 0.9941 -19.8397 -21.3226 H 1 <0> 0.1101 99 H53 -0.4545 -21.7310 -21.5476 H 1 <0> 0.1100 100 H54 0.2816 -23.5093 -19.7403 H 1 <0> 0.0833 101 H55 0.4650 -22.1470 -18.6094 H 1 <0> 0.0833 102 H56 -2.1185 -21.7045 -18.9454 H 1 <0> 0.1100 103 H57 -3.2127 -23.8331 -18.9380 H 1 <0> 0.1097 104 H58 -1.5653 -25.5682 -20.0599 H 1 <0> 0.0839 105 H59 -0.2617 -24.7825 -19.1372 H 1 <0> 0.0827 106 H60 -1.5506 -25.5185 -16.9537 H 1 <0> 0.1085 107 H61 -2.3322 -27.7531 -17.3026 H 1 <0> 0.1089 108 H62 -2.9673 -27.9585 -19.8645 H 1 <0> 0.0689 109 H63 -1.4660 -27.0646 -20.2046 H 1 <0> 0.0756 110 H64 -0.1475 -28.8728 -19.1367 H 1 <0> 0.0619 111 H65 -1.6487 -29.7667 -18.7966 H 1 <0> 0.0617 112 H66 -2.1319 -29.8796 -21.2261 H 1 <0> 0.0613 113 H67 -0.6307 -28.9858 -21.5662 H 1 <0> 0.0610 114 H68 0.6879 -30.7940 -20.4982 H 1 <0> 0.0605 115 H69 -0.8133 -31.6878 -20.1582 H 1 <0> 0.0605 116 H70 -1.2965 -31.8007 -22.5876 H 1 <0> 0.0534 117 H71 0.2047 -30.9069 -22.9277 H 1 <0> 0.0534 118 H72 0.2810 -32.5362 -22.2151 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 1 6 2 51 1 7 2 52 1 8 3 4 1 9 3 53 1 10 3 54 1 11 4 5 1 12 4 55 1 13 4 56 1 14 5 6 1 15 5 57 1 16 5 58 1 17 6 7 1 18 6 59 1 19 6 60 1 20 7 8 1 21 7 61 1 22 7 62 1 23 8 9 1 24 8 63 1 25 8 64 1 26 9 10 1 27 9 65 1 28 9 66 1 29 10 11 1 30 10 67 1 31 10 68 1 32 11 12 1 33 11 69 1 34 11 70 1 35 12 13 1 36 12 71 1 37 12 72 1 38 13 14 1 39 13 73 1 40 13 74 1 41 14 15 1 42 14 75 1 43 14 76 1 44 15 16 1 45 15 77 1 46 15 78 1 47 16 17 1 48 16 79 1 49 16 80 1 50 17 18 1 51 17 81 1 52 17 82 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 83 1 58 21 84 1 59 22 23 1 60 22 24 1 61 22 26 1 62 24 25 1 63 24 85 1 64 24 86 1 65 25 87 1 66 26 27 1 67 27 28 2 68 27 29 1 69 29 30 1 70 29 88 1 71 29 89 1 72 30 31 1 73 30 90 1 74 30 91 1 75 31 32 1 76 31 92 1 77 31 93 1 78 32 33 2 79 32 94 1 80 33 34 1 81 33 95 1 82 34 35 1 83 34 96 1 84 34 97 1 85 35 36 2 86 35 98 1 87 36 37 1 88 36 99 1 89 37 38 1 90 37 100 1 91 37 101 1 92 38 39 2 93 38 102 1 94 39 40 1 95 39 103 1 96 40 41 1 97 40 104 1 98 40 105 1 99 41 42 2 100 41 106 1 101 42 43 1 102 42 107 1 103 43 44 1 104 43 108 1 105 43 109 1 106 44 45 1 107 44 110 1 108 44 111 1 109 45 46 1 110 45 112 1 111 45 113 1 112 46 47 1 113 46 114 1 114 46 115 1 115 47 116 1 116 47 117 1 117 47 118 1 @MOLECULE ZINC02039069 44 43 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxytetradecanoic acid @ATOM 1 C1 10.3432 14.9143 -1.3980 C.3 1 <0> -0.1536 2 C2 10.2834 13.3901 -1.2799 C.3 1 <0> -0.1262 3 C3 8.8257 12.9459 -1.1430 C.3 1 <0> -0.1210 4 C4 8.7660 11.4217 -1.0249 C.3 1 <0> -0.1212 5 C5 7.3083 10.9775 -0.8879 C.3 1 <0> -0.1203 6 C6 7.2485 9.4532 -0.7698 C.3 1 <0> -0.1207 7 C7 5.7908 9.0091 -0.6329 C.3 1 <0> -0.1197 8 C8 5.7310 7.4848 -0.5147 C.3 1 <0> -0.1203 9 C9 4.2733 7.0407 -0.3778 C.3 1 <0> -0.1190 10 C10 4.2136 5.5164 -0.2597 C.3 1 <0> -0.1154 11 C11 2.7559 5.0723 -0.1227 C.3 1 <0> -0.1519 12 C12 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1250 13 H1 3.2098 3.0974 -0.8538 H 1 <0> 0.0946 14 C13 1.2350 3.0943 0.0069 C.3 1 <0> -0.1926 15 C14 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4592 16 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6256 17 O2 3.3315 3.1390 1.2082 O.3 1 <0> -0.5456 18 H2 9.7822 15.2329 -2.2766 H 1 <0> 0.0530 19 H3 9.9083 15.3652 -0.5060 H 1 <0> 0.0530 20 H4 11.3817 15.2307 -1.4956 H 1 <0> 0.0524 21 H5 10.8444 13.0714 -0.4013 H 1 <0> 0.0602 22 H6 10.7184 12.9392 -2.1719 H 1 <0> 0.0602 23 H7 8.2648 13.2645 -2.0215 H 1 <0> 0.0602 24 H8 8.3908 13.3968 -0.2510 H 1 <0> 0.0602 25 H9 9.3269 11.1030 -0.1463 H 1 <0> 0.0604 26 H10 9.2009 10.9708 -1.9168 H 1 <0> 0.0604 27 H11 6.7473 11.2961 -1.7665 H 1 <0> 0.0599 28 H12 6.8733 11.4284 0.0041 H 1 <0> 0.0599 29 H13 7.8095 9.1346 0.1088 H 1 <0> 0.0603 30 H14 7.6834 9.0024 -1.6618 H 1 <0> 0.0603 31 H15 5.2298 9.3277 -1.5114 H 1 <0> 0.0593 32 H16 5.3559 9.4600 0.2591 H 1 <0> 0.0593 33 H17 6.2920 7.1662 0.3638 H 1 <0> 0.0606 34 H18 6.1660 7.0340 -1.4067 H 1 <0> 0.0602 35 H19 3.7124 7.3593 -1.2564 H 1 <0> 0.0578 36 H20 3.8384 7.4916 0.5142 H 1 <0> 0.0578 37 H21 4.7745 5.1978 0.6189 H 1 <0> 0.0670 38 H22 4.6485 5.0655 -1.1517 H 1 <0> 0.0594 39 H23 2.1949 5.3909 -1.0013 H 1 <0> 0.0654 40 H24 2.3209 5.5232 0.7692 H 1 <0> 0.0590 41 H25 0.7272 3.4820 -0.8762 H 1 <0> 0.0696 42 H26 0.7441 3.4725 0.9036 H 1 <0> 0.0642 43 H27 2.9259 3.5032 2.0069 H 1 <0> 0.3576 44 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7830 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 11 1 30 10 37 1 31 10 38 1 32 11 12 1 33 11 39 1 34 11 40 1 35 12 13 1 36 12 14 1 37 12 17 1 38 14 15 1 39 14 41 1 40 14 42 1 41 15 16 2 42 15 44 1 43 17 43 1 @MOLECULE ZINC12353732 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9696 -0.4393 -1.0926 C.ar 1 <0> -0.0770 2 C2 2.1387 0.2750 -1.2393 C.ar 1 <0> -0.1427 3 C3 2.3455 1.4325 -0.4998 C.ar 1 <0> 0.1130 4 C4 1.3760 1.8754 0.3909 C.ar 1 <0> -0.1481 5 C5 0.2038 1.1676 0.5448 C.ar 1 <0> -0.0926 6 C6 -0.0092 0.0026 -0.1978 C.ar 1 <0> -0.0780 7 C7 -1.2613 -0.7573 -0.0376 C.2 1 <0> -0.0948 8 C8 -1.2450 -2.0986 -0.0982 C.2 1 <0> -0.1145 9 C9 0.0402 -2.8200 -0.1150 C.ar 1 <0> -0.0262 10 C10 1.1103 -2.3632 0.6578 C.ar 1 <0> -0.1329 11 C11 2.3157 -3.0443 0.6385 C.ar 1 <0> 0.1241 12 C12 2.4615 -4.1790 -0.1468 C.ar 1 <0> -0.1725 13 C13 1.4016 -4.6366 -0.9167 C.ar 1 <0> 0.1222 14 C14 0.1903 -3.9659 -0.8995 C.ar 1 <0> -0.1485 15 O1 1.5508 -5.7479 -1.6845 O.3 1 <0> -0.4965 16 O2 3.3577 -2.6006 1.3897 O.3 1 <0> -0.4934 17 O3 3.4997 2.1335 -0.6478 O.3 1 <0> -0.4992 18 H1 0.8078 -1.3367 -1.6712 H 1 <0> 0.1269 19 H2 2.8957 -0.0658 -1.9301 H 1 <0> 0.1276 20 H3 1.5413 2.7757 0.9640 H 1 <0> 0.1296 21 H4 -0.5493 1.5125 1.2379 H 1 <0> 0.1291 22 H5 -2.1922 -0.2355 0.1286 H 1 <0> 0.1323 23 H6 -2.1736 -2.6488 -0.1346 H 1 <0> 0.1336 24 H7 0.9979 -1.4799 1.2691 H 1 <0> 0.1339 25 H8 3.4033 -4.7076 -0.1592 H 1 <0> 0.1344 26 H9 -0.6356 -4.3256 -1.4953 H 1 <0> 0.1340 27 H10 1.3214 -6.5717 -1.2330 H 1 <0> 0.3931 28 H11 3.3867 -2.9736 2.2814 H 1 <0> 0.3919 29 H12 3.4615 2.8139 -1.3339 H 1 <0> 0.3912 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 16 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 15 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE ZINC13298313 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3003 0.0092 C.2 1 <0> 0.1322 2 C2 1.3142 1.7608 -0.0010 C.2 1 <0> -0.3439 3 C3 2.1466 0.6305 -0.0151 C.2 1 <0> 0.3388 4 N1 1.3284 -0.4537 -0.0131 N.pl3 1 <0> -0.4509 5 H1 1.6139 -1.3807 -0.0211 H 1 <0> 0.4488 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.2651 7 N3 3.4783 0.7987 -0.0265 N.2 1 <0> -0.5375 8 C4 4.0215 1.9806 -0.0249 C.2 1 <0> 0.4222 9 N4 3.2972 3.1279 -0.0114 N.am 1 <0> -0.6521 10 H2 3.7507 3.9854 -0.0108 H 1 <0> 0.4267 11 C5 1.9444 3.0809 0.0000 C.2 1 <0> 0.5744 12 O1 1.2768 4.0999 0.0116 O.2 1 <0> -0.5141 13 H3 -0.8995 1.9206 0.0250 H 1 <0> 0.2012 14 H4 5.0991 2.0521 -0.0345 H 1 <0> 0.2194 @BOND 1 1 6 2 2 1 2 1 3 1 13 1 4 2 11 1 5 2 3 2 6 3 4 1 7 3 7 1 8 4 5 1 9 4 6 1 10 7 8 2 11 8 9 1 12 8 14 1 13 9 10 1 14 9 11 am 15 11 12 2 @MOLECULE ZINC03833872 31 33 0 0 0 SMALL USER_CHARGES 7-hydroxy-3-(4-hydroxyphenyl)-chroman-4-one @ATOM 1 C1 -2.9127 2.7176 -2.4046 C.ar 1 <0> -0.0887 2 C2 -3.0487 2.9317 -3.7626 C.ar 1 <0> -0.1435 3 C3 -4.1961 2.5101 -4.4187 C.ar 1 <0> 0.1137 4 C4 -5.2020 1.8697 -3.7097 C.ar 1 <0> -0.1450 5 C5 -5.0590 1.6533 -2.3528 C.ar 1 <0> -0.0856 6 C6 -3.9143 2.0741 -1.7014 C.ar 1 <0> -0.0967 7 C7 -3.7607 1.8363 -0.2212 C.3 1 <0> -0.1164 8 H1 -4.5640 1.3507 0.1235 H 1 <0> 0.1124 9 C8 -3.5985 3.1771 0.5098 C.3 1 <0> 0.0747 10 O1 -2.4295 3.8398 0.0283 O.3 1 <0> -0.3012 11 C9 -1.2556 3.1665 0.0248 C.ar 1 <0> 0.1927 12 C10 -0.0574 3.8623 0.0194 C.ar 1 <0> -0.1925 13 C11 1.1445 3.1696 0.0077 C.ar 1 <0> 0.1815 14 C12 1.1595 1.7770 0.0005 C.ar 1 <0> -0.1870 15 C13 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0070 16 C14 -1.2313 1.7605 0.0174 C.ar 1 <0> -0.2592 17 C15 -2.5049 1.0254 0.0446 C.2 1 <0> 0.4098 18 O2 -2.5498 -0.1673 0.2630 O.2 1 <0> -0.4332 19 O3 2.3154 3.8548 0.0027 O.3 1 <0> -0.4934 20 O4 -4.3346 2.7245 -5.7535 O.3 1 <0> -0.4990 21 H2 -2.0216 3.0495 -1.8926 H 1 <0> 0.1337 22 H3 -2.2640 3.4301 -4.3124 H 1 <0> 0.1311 23 H4 -6.0964 1.5409 -4.2181 H 1 <0> 0.1332 24 H5 -5.8418 1.1548 -1.8005 H 1 <0> 0.1312 25 H6 -3.5001 2.9980 1.5805 H 1 <0> 0.0805 26 H7 -4.4728 3.8008 0.3237 H 1 <0> 0.1278 27 H8 -0.0591 4.9422 0.0239 H 1 <0> 0.1477 28 H9 2.1018 1.2493 -0.0113 H 1 <0> 0.1405 29 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1425 30 H11 2.6485 4.0579 -0.8822 H 1 <0> 0.4019 31 H12 -4.7552 3.5666 -5.9750 H 1 <0> 0.3934 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 27 1 24 13 14 ar 25 13 19 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 1 31 17 18 2 32 19 30 1 33 20 31 1 @MOLECULE ZINC04098901 28 29 0 0 0 SMALL USER_CHARGES 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid @ATOM 1 C1 4.8310 3.0688 1.0767 C.3 1 <0> -0.0296 2 C2 2.8230 3.6569 2.3248 C.3 1 <0> 0.0336 3 H1 3.4210 3.5129 3.2247 H 1 <0> 0.1472 4 C3 2.8082 5.1322 1.8626 C.3 1 <0> -0.1420 5 C4 2.7282 5.0633 0.3233 C.3 1 <0> -0.1463 6 C5 2.7021 3.5526 -0.0047 C.3 1 <0> 0.0610 7 H2 3.1983 3.3175 -0.9463 H 1 <0> 0.1488 8 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1581 9 H3 0.7238 3.4839 -0.8735 H 1 <0> 0.1184 10 C7 0.5591 3.6275 1.2734 C.3 1 <0> 0.1196 11 H4 0.5093 4.7154 1.2272 H 1 <0> 0.0639 12 C8 1.3647 3.2063 2.5057 C.3 1 <0> -0.1810 13 O1 -0.7640 3.0957 1.3659 O.3 1 <0> -0.5184 14 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4625 15 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6492 16 H5 5.0840 4.1290 1.0658 H 1 <0> 0.1057 17 H6 5.2962 2.5931 1.9400 H 1 <0> 0.1139 18 H7 5.1949 2.5991 0.1629 H 1 <0> 0.1179 19 H8 1.9359 5.6471 2.2651 H 1 <0> 0.1044 20 H9 3.7237 5.6361 2.1727 H 1 <0> 0.0933 21 H10 3.6043 5.5333 -0.1235 H 1 <0> 0.0936 22 H11 1.8165 5.5442 -0.0311 H 1 <0> 0.1059 23 H12 1.3282 2.1221 2.6126 H 1 <0> 0.0971 24 H13 0.9448 3.6769 3.3947 H 1 <0> 0.1042 25 H14 -1.2532 3.3914 2.1459 H 1 <0> 0.3703 26 N1 3.3396 2.9400 1.1555 N.4 1 <0> -0.3877 27 H15 3.0894 1.9457 1.2113 H 1 <0> 0.4355 28 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6846 @BOND 1 1 16 1 2 1 17 1 3 1 18 1 4 1 26 1 5 2 3 1 6 2 12 1 7 2 4 1 8 2 26 1 9 4 5 1 10 4 19 1 11 4 20 1 12 5 6 1 13 5 21 1 14 5 22 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 12 1 23 10 13 1 24 12 23 1 25 12 24 1 26 13 25 1 27 14 15 2 28 14 28 1 29 26 27 1 @MOLECULE ZINC16029708 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0820 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0956 3 H1 0.6111 -0.3808 0.8237 H 1 <0> 0.1219 4 C3 -1.4414 -0.5673 0.0933 C.3 1 <0> 0.0800 5 H2 -1.7496 -0.7037 1.1299 H 1 <0> 0.1149 6 C4 -1.2350 -1.9327 -0.6203 C.3 1 <0> 0.0148 7 H3 -2.1510 -2.2539 -1.1161 H 1 <0> 0.1102 8 C5 -0.1561 -1.6035 -1.6379 C.2 1 <0> 0.4587 9 O1 0.0807 -2.2422 -2.6358 O.2 1 <0> -0.4421 10 O2 0.4959 -0.4931 -1.2549 O.3 1 <0> -0.3194 11 O3 -0.7835 -2.9259 0.3026 O.3 1 <0> -0.5315 12 O4 -2.3677 0.2573 -0.6166 O.3 1 <0> -0.5400 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5688 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0692 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0737 16 H6 -0.6400 -3.7958 -0.0947 H 1 <0> 0.3990 17 H7 -3.2809 -0.0593 -0.5846 H 1 <0> 0.3944 18 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3873 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 1 16 11 16 1 17 12 17 1 18 13 18 1 @MOLECULE ZINC00330136 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2020 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3948 3 O1 0.0203 -0.6161 1.0491 O.2 1 <0> -0.4577 4 C3 -0.0001 -0.7315 -1.2738 C.ar 1 <0> -0.1858 5 C4 -0.0153 -0.0271 -2.4841 C.ar 1 <0> -0.0549 6 C5 -0.0168 -0.7111 -3.6725 C.ar 1 <0> -0.1604 7 C6 -0.0037 -2.1018 -3.6773 C.ar 1 <0> 0.1411 8 C7 0.0109 -2.8061 -2.4781 C.ar 1 <0> -0.1594 9 C8 0.0189 -2.1317 -1.2843 C.ar 1 <0> -0.0432 10 O2 -0.0057 -2.7737 -4.8559 O.3 1 <0> -0.4979 11 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0992 12 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0867 13 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0897 14 H4 -0.0262 1.0528 -2.4814 H 1 <0> 0.1393 15 H5 -0.0285 -0.1689 -4.6065 H 1 <0> 0.1370 16 H6 0.0203 -3.8860 -2.4873 H 1 <0> 0.1366 17 H7 0.0351 -2.6794 -0.3536 H 1 <0> 0.1387 18 H8 0.8770 -2.9602 -5.2038 H 1 <0> 0.3980 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 14 1 11 6 7 ar 12 6 15 1 13 7 8 ar 14 7 10 1 15 8 9 ar 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE ZINC00895703 17 16 0 0 0 SMALL USER_CHARGES 2-amino-4-sulfanyl-butanoic acid @ATOM 1 C1 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1152 2 C2 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.0904 3 S1 -3.3198 3.8312 -3.0463 S.3 1 <0> -0.2185 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0107 5 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1413 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4570 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6132 8 H2 -0.8311 3.0102 -1.7829 H 1 <0> 0.1253 9 H3 -1.8169 1.5511 -2.0432 H 1 <0> 0.0972 10 H4 -3.7570 2.6725 -0.9815 H 1 <0> 0.0740 11 H5 -2.7712 4.1316 -0.7213 H 1 <0> 0.0975 12 H6 -4.4395 4.5603 -2.8926 H 1 <0> 0.0913 13 H7 -2.4751 0.2339 -0.1075 H 1 <0> 0.4365 14 H8 -2.2286 0.7636 1.4495 H 1 <0> 0.4354 15 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6976 16 N1 -2.4100 1.0558 0.4907 N.4 1 <0> -0.6278 17 H9 -3.3009 1.5651 0.4585 H 1 <0> 0.4181 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 12 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 7 2 13 6 15 1 14 13 16 1 15 14 16 1 16 16 17 1 @MOLECULE ZINC06036909 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-butanoic acid @ATOM 1 C1 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1193 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1357 3 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0754 4 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1273 5 H2 -3.4301 1.4619 0.0263 H 1 <0> 0.0316 6 C4 -2.3918 0.0582 -1.2356 C.3 1 <0> -0.1946 7 O1 -2.3864 0.1030 1.1807 O.3 1 <0> -0.5454 8 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4712 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6213 10 H3 -2.3678 3.3435 1.2807 H 1 <0> 0.0357 11 H4 -1.3461 2.1807 2.1596 H 1 <0> 0.0537 12 H5 -0.5978 3.5309 1.2733 H 1 <0> 0.0567 13 H6 -3.2106 -0.6613 -1.2356 H 1 <0> 0.0383 14 H7 -2.4622 0.6888 -2.1218 H 1 <0> 0.0466 15 H8 -1.4405 -0.4739 -1.2430 H 1 <0> 0.1022 16 H9 -3.0851 -0.5623 1.2466 H 1 <0> 0.3568 17 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 13 1 12 6 14 1 13 6 15 1 14 7 16 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC06020552 26 25 0 0 0 SMALL USER_CHARGES 7-hydroxyoctanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1852 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0986 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0970 4 C3 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1509 5 C4 2.1988 1.0094 1.1682 C.3 1 <0> -0.1161 6 C5 3.6341 1.5389 1.1573 C.3 1 <0> -0.1196 7 C6 4.4102 0.9329 2.3284 C.3 1 <0> -0.0988 8 C7 5.8456 1.4625 2.3175 C.3 1 <0> -0.1582 9 C8 6.6100 0.8655 3.4709 C.2 1 <0> 0.4568 10 O1 6.0629 0.0955 4.2243 O.co2 1 <0> -0.6420 11 O2 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5631 12 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0646 13 H3 -1.7753 1.2154 -1.2238 H 1 <0> 0.0604 14 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0565 15 H5 1.9050 1.3387 -0.9404 H 1 <0> 0.0690 16 H6 1.4101 2.7011 0.0927 H 1 <0> 0.0630 17 H7 1.7165 1.2860 2.1057 H 1 <0> 0.0671 18 H8 2.2113 -0.0764 1.0727 H 1 <0> 0.0598 19 H9 4.1164 1.2622 0.2198 H 1 <0> 0.0546 20 H10 3.6216 2.6247 1.2528 H 1 <0> 0.0547 21 H11 3.9279 1.2096 3.2659 H 1 <0> 0.0592 22 H12 4.4228 -0.1528 2.2328 H 1 <0> 0.0587 23 H13 6.3279 1.1858 1.3800 H 1 <0> 0.0610 24 H14 5.8330 2.5482 2.4130 H 1 <0> 0.0610 25 H15 -0.7322 2.5097 1.2555 H 1 <0> 0.3724 26 O3 7.8987 1.1893 3.6613 O.co2 1 <0> -0.7803 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 15 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 7 1 15 6 19 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 2 24 9 26 1 25 11 25 1 @MOLECULE ZINC02521479 22 23 0 0 0 SMALL USER_CHARGES 4-methoxy-1H-indole-3-carbaldehyde @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0255 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3127 3 C2 -0.7874 2.8917 1.3462 C.ar 1 <0> 0.1700 4 C3 -0.2610 3.7510 0.3982 C.ar 1 <0> -0.2274 5 C4 -0.3690 5.1229 0.5641 C.ar 1 <0> -0.0609 6 C5 -0.9994 5.6501 1.6705 C.ar 1 <0> -0.1570 7 C6 -1.5370 4.8035 2.6359 C.ar 1 <0> 0.1137 8 C7 -1.4329 3.4151 2.4675 C.ar 1 <0> -0.0977 9 C8 -2.0978 2.8151 3.6410 C.2 1 <0> -0.2747 10 C9 -2.5468 3.8685 4.4081 C.2 1 <0> 0.1466 11 N1 -2.2086 5.0324 3.8197 N.pl3 1 <0> -0.5694 12 H1 -2.4179 5.9108 4.1741 H 1 <0> 0.4248 13 C10 -2.2451 1.4338 3.9222 C.2 1 <0> 0.4100 14 O2 -2.8184 1.0775 4.9313 O.2 1 <0> -0.4899 15 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1029 16 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0578 17 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0578 18 H5 0.2360 3.3516 -0.4735 H 1 <0> 0.1334 19 H6 0.0454 5.7856 -0.1812 H 1 <0> 0.1326 20 H7 -1.0768 6.7208 1.7883 H 1 <0> 0.1258 21 H8 -3.0804 3.7752 5.3424 H 1 <0> 0.1890 22 H9 -1.8474 0.6982 3.2387 H 1 <0> 0.1001 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 ar 13 6 20 1 14 7 11 1 15 7 8 ar 16 8 9 1 17 9 10 2 18 9 13 1 19 10 11 1 20 10 21 1 21 11 12 1 22 13 14 2 23 13 22 1 @MOLECULE ZINC02539737 75 76 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0695 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1054 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0722 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0652 5 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0983 6 C3 -2.0825 1.7771 1.2261 C.ar 1 <0> -0.1161 7 C4 -2.7324 2.2251 2.3663 C.ar 1 <0> 0.0751 8 C5 -2.0088 2.4669 3.5231 C.ar 1 <0> -0.1168 9 C6 -0.6396 2.2622 3.5455 C.ar 1 <0> -0.1404 10 C7 0.0081 1.8061 2.4107 C.ar 1 <0> 0.1294 11 O1 1.3479 1.5761 2.3949 O.3 1 <0> -0.2994 12 C8 2.1368 2.1532 3.4362 C.3 1 <0> 0.1172 13 C9 1.4732 1.8310 4.7812 C.3 1 <0> -0.1479 14 C10 0.1137 2.5416 4.8214 C.3 1 <0> -0.0789 15 C11 2.2091 3.6698 3.2476 C.3 1 <0> -0.1785 16 C12 3.5472 1.5612 3.4026 C.3 1 <0> -0.1039 17 C13 4.2401 1.9680 2.1006 C.3 1 <0> -0.1211 18 C14 5.6505 1.3760 2.0669 C.3 1 <0> -0.1148 19 C15 6.3435 1.7828 0.7649 C.3 1 <0> -0.0914 20 H4 5.7268 1.4852 -0.0832 H 1 <0> 0.0687 21 C16 6.5407 3.2999 0.7446 C.3 1 <0> -0.1500 22 C17 7.7047 1.0903 0.6737 C.3 1 <0> -0.1149 23 C18 8.3433 1.3974 -0.6824 C.3 1 <0> -0.1221 24 C19 9.7045 0.7048 -0.7736 C.3 1 <0> -0.1150 25 C20 10.3430 1.0119 -2.1297 C.3 1 <0> -0.0922 26 H5 9.6565 0.7277 -2.9272 H 1 <0> 0.0679 27 C21 10.6434 2.5091 -2.2247 C.3 1 <0> -0.1499 28 C22 11.6448 0.2205 -2.2713 C.3 1 <0> -0.1152 29 C23 12.2190 0.4300 -3.6739 C.3 1 <0> -0.1227 30 C24 13.5208 -0.3613 -3.8155 C.3 1 <0> -0.1155 31 C25 14.0949 -0.1519 -5.2182 C.3 1 <0> -0.0985 32 C26 14.4921 1.3153 -5.3928 C.3 1 <0> -0.1495 33 C27 15.3276 -1.0393 -5.4024 C.3 1 <0> -0.1490 34 O2 -4.0771 2.4271 2.3491 O.3 1 <0> -0.4977 35 H6 -2.6432 1.5894 0.3224 H 1 <0> 0.1336 36 H7 -2.5148 2.8167 4.4107 H 1 <0> 0.1291 37 H8 1.3364 0.7536 4.8747 H 1 <0> 0.0780 38 H9 2.0991 2.1945 5.5962 H 1 <0> 0.0846 39 H10 0.2564 3.6168 4.9303 H 1 <0> 0.0824 40 H11 -0.4572 2.1644 5.6698 H 1 <0> 0.0811 41 H12 1.2034 4.0886 3.2817 H 1 <0> 0.0636 42 H13 2.8118 4.1066 4.0440 H 1 <0> 0.0721 43 H14 2.6639 3.8947 2.2829 H 1 <0> 0.0706 44 H15 4.1191 1.9365 4.2512 H 1 <0> 0.0815 45 H16 3.4864 0.4743 3.4576 H 1 <0> 0.0728 46 H17 3.6682 1.5927 1.2520 H 1 <0> 0.0686 47 H18 4.3009 3.0549 2.0456 H 1 <0> 0.0681 48 H19 6.2225 1.7513 2.9155 H 1 <0> 0.0604 49 H20 5.5898 0.2891 2.1219 H 1 <0> 0.0608 50 H21 7.0343 3.5898 -0.1830 H 1 <0> 0.0549 51 H22 5.5709 3.7933 0.8096 H 1 <0> 0.0545 52 H23 7.1573 3.5976 1.5927 H 1 <0> 0.0526 53 H24 8.3521 1.4551 1.4711 H 1 <0> 0.0600 54 H25 7.5722 0.0134 0.7773 H 1 <0> 0.0597 55 H26 7.6958 1.0325 -1.4798 H 1 <0> 0.0590 56 H27 8.4758 2.4743 -0.7861 H 1 <0> 0.0664 57 H28 10.3519 1.0697 0.0238 H 1 <0> 0.0601 58 H29 9.5720 -0.3721 -0.6699 H 1 <0> 0.0596 59 H30 11.0983 2.7278 -3.1907 H 1 <0> 0.0546 60 H31 9.7160 3.0728 -2.1238 H 1 <0> 0.0548 61 H32 11.3299 2.7932 -1.4271 H 1 <0> 0.0526 62 H33 12.3636 0.5676 -1.5289 H 1 <0> 0.0602 63 H34 11.4445 -0.8395 -2.1153 H 1 <0> 0.0597 64 H35 11.5003 0.0830 -4.4163 H 1 <0> 0.0591 65 H36 12.4194 1.4900 -3.8299 H 1 <0> 0.0665 66 H37 14.2395 -0.0143 -3.0732 H 1 <0> 0.0605 67 H38 13.3204 -1.4213 -3.6595 H 1 <0> 0.0599 68 H39 13.3429 -0.4157 -5.9617 H 1 <0> 0.0679 69 H40 14.9011 1.4646 -6.3920 H 1 <0> 0.0523 70 H41 13.6139 1.9476 -5.2615 H 1 <0> 0.0561 71 H42 15.2442 1.5791 -4.6492 H 1 <0> 0.0533 72 H43 15.0446 -2.0846 -5.2780 H 1 <0> 0.0534 73 H44 15.7366 -0.8901 -6.4017 H 1 <0> 0.0536 74 H45 16.0796 -0.7755 -4.6588 H 1 <0> 0.0536 75 H46 -4.5948 1.6496 2.5991 H 1 <0> 0.3876 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 35 1 9 7 8 ar 10 7 34 1 11 8 9 ar 12 8 36 1 13 9 14 1 14 9 10 ar 15 10 11 1 16 11 12 1 17 12 13 1 18 12 15 1 19 12 16 1 20 13 14 1 21 13 37 1 22 13 38 1 23 14 39 1 24 14 40 1 25 15 41 1 26 15 42 1 27 15 43 1 28 16 17 1 29 16 44 1 30 16 45 1 31 17 18 1 32 17 46 1 33 17 47 1 34 18 19 1 35 18 48 1 36 18 49 1 37 19 20 1 38 19 21 1 39 19 22 1 40 21 50 1 41 21 51 1 42 21 52 1 43 22 23 1 44 22 53 1 45 22 54 1 46 23 24 1 47 23 55 1 48 23 56 1 49 24 25 1 50 24 57 1 51 24 58 1 52 25 26 1 53 25 27 1 54 25 28 1 55 27 59 1 56 27 60 1 57 27 61 1 58 28 29 1 59 28 62 1 60 28 63 1 61 29 30 1 62 29 64 1 63 29 65 1 64 30 31 1 65 30 66 1 66 30 67 1 67 31 32 1 68 31 33 1 69 31 68 1 70 32 69 1 71 32 70 1 72 32 71 1 73 33 72 1 74 33 73 1 75 33 74 1 76 34 75 1 @MOLECULE ZINC02036915 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0179 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2028 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2226 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2020 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0370 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1610 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5557 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5615 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6792 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0733 11 H1 -3.2516 -2.3197 -0.5676 H 1 <0> 0.0770 12 C9 -2.2758 -4.2399 -0.6078 C.3 1 <0> -0.0802 13 C10 -1.9084 -4.0824 -2.0846 C.3 1 <0> -0.1775 14 C11 -1.6854 -5.4422 -2.6946 C.2 1 <0> 0.4908 15 O2 -1.8089 -6.4445 -2.0115 O.co2 1 <0> -0.6973 16 O3 -1.3815 -5.5401 -3.8713 O.co2 1 <0> -0.7210 17 C12 -2.9829 -3.0182 1.4310 C.2 1 <0> 0.4954 18 O4 -2.3350 -2.5475 2.3503 O.co2 1 <0> -0.6969 19 O5 -4.0198 -3.6173 1.6600 O.co2 1 <0> -0.7016 20 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.7422 21 C13 4.8542 1.4162 -0.0371 C.3 1 <0> 0.1860 22 C14 5.9850 2.4124 -0.0431 C.ar 1 <0> 0.0323 23 C15 6.5885 2.7791 1.1594 C.ar 1 <0> 0.1582 24 N3 7.5780 3.6467 1.1795 N.ar 1 <0> -0.4425 25 C16 8.0084 4.1816 0.0342 C.ar 1 <0> 0.3749 26 C17 7.3916 3.8053 -1.1850 C.ar 1 <0> -0.0916 27 N4 6.3970 2.9236 -1.1837 N.ar 1 <0> -0.3629 28 C18 7.8914 4.4127 -2.4198 C.ar 1 <0> 0.5463 29 N5 8.8911 5.2778 -2.3202 N.ar 1 <0> -0.6312 30 C19 9.4230 5.5849 -1.1413 C.ar 1 <0> 0.6396 31 N6 9.0113 5.0678 -0.0009 N.ar 1 <0> -0.6033 32 N7 10.4628 6.4946 -1.1097 N.pl3 1 <0> -0.8091 33 N8 7.3422 4.0958 -3.6429 N.pl3 1 <0> -0.7890 34 H2 -0.9590 1.9215 0.0260 H 1 <0> 0.1328 35 H3 1.1522 3.1764 0.0078 H 1 <0> 0.1188 36 H4 3.3474 -0.4995 -0.0326 H 1 <0> 0.1232 37 H5 1.2416 -1.7634 -0.0204 H 1 <0> 0.1282 38 H6 -0.3974 -2.5806 -0.0078 H 1 <0> 0.3880 39 H7 -1.4645 -4.7448 -0.0833 H 1 <0> 0.0545 40 H8 -3.1876 -4.8309 -0.5212 H 1 <0> 0.0781 41 H9 -2.7197 -3.5775 -2.6090 H 1 <0> 0.0519 42 H10 -0.9966 -3.4914 -2.1711 H 1 <0> 0.0505 43 H11 3.5606 3.0997 -0.0161 H 1 <0> 0.3970 44 H12 4.9299 0.7860 0.8490 H 1 <0> 0.0856 45 H13 4.9126 0.7950 -0.9309 H 1 <0> 0.0832 46 H14 6.2395 2.3463 2.0853 H 1 <0> 0.1850 47 H15 10.7858 6.8907 -1.9341 H 1 <0> 0.4158 48 H16 10.8696 6.7369 -0.2632 H 1 <0> 0.4186 49 H17 6.6114 3.4603 -3.6964 H 1 <0> 0.4286 50 H18 7.6864 4.5083 -4.4505 H 1 <0> 0.4158 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 38 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 39 1 22 12 40 1 23 13 14 1 24 13 41 1 25 13 42 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 43 1 32 21 22 1 33 21 44 1 34 21 45 1 35 22 27 ar 36 22 23 ar 37 23 24 ar 38 23 46 1 39 24 25 ar 40 25 31 ar 41 25 26 ar 42 26 27 ar 43 26 28 ar 44 28 29 ar 45 28 33 1 46 29 30 ar 47 30 31 ar 48 30 32 1 49 32 47 1 50 32 48 1 51 33 49 1 52 33 50 1 @MOLECULE ZINC01758085 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4187 2.1372 0.5039 C.3 1 <0> -0.1178 2 C2 0.5364 0.6516 0.2802 C.2 1 <0> -0.1458 3 C3 0.5997 -0.1621 1.3049 C.2 1 <0> -0.1558 4 C4 0.4315 0.3730 2.7035 C.3 1 <0> -0.0894 5 C5 -0.7558 -0.3198 3.3754 C.3 1 <0> -0.0710 6 C6 -0.9240 0.2154 4.7741 C.2 1 <0> -0.1186 7 C7 -1.7797 1.2095 5.0086 C.2 1 <0> -0.2107 8 C8 -1.8265 1.8401 6.3324 C.2 1 <0> 0.5063 9 O1 -1.0126 1.5240 7.1898 O.co2 1 <0> -0.6862 10 O2 -2.6794 2.6823 6.5792 O.co2 1 <0> -0.7045 11 C9 -0.1243 -0.3737 5.9075 C.3 1 <0> -0.0945 12 C10 0.5814 0.1020 -1.1223 C.3 1 <0> -0.1129 13 H1 1.2352 2.4743 1.1424 H 1 <0> 0.0653 14 H2 0.4696 2.6541 -0.4544 H 1 <0> 0.0555 15 H3 -0.5340 2.3577 0.9855 H 1 <0> 0.0683 16 H4 0.7724 -1.2165 1.1473 H 1 <0> 0.1052 17 H5 1.3375 0.1798 3.2779 H 1 <0> 0.0695 18 H6 0.2496 1.4470 2.6622 H 1 <0> 0.0719 19 H7 -1.6618 -0.1265 2.8010 H 1 <0> 0.0600 20 H8 -0.5739 -1.3937 3.4167 H 1 <0> 0.0604 21 H9 -2.4389 1.5509 4.2242 H 1 <0> 0.0911 22 H10 0.7719 0.2252 6.0695 H 1 <0> 0.0585 23 H11 -0.7281 -0.3768 6.8149 H 1 <0> 0.0891 24 H12 0.1616 -1.3954 5.6578 H 1 <0> 0.0256 25 H13 1.6167 0.0505 -1.4594 H 1 <0> 0.0612 26 H14 0.1449 -0.8967 -1.1354 H 1 <0> 0.0592 27 H15 0.0150 0.7547 -1.7866 H 1 <0> 0.0603 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 12 1 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 19 1 14 5 20 1 15 6 7 2 16 6 11 1 17 7 8 1 18 7 21 1 19 8 9 2 20 8 10 1 21 11 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 26 12 27 1 @MOLECULE ZINC02539702 22 22 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one @ATOM 1 C1 -4.2900 1.4231 0.3183 C.3 1 <0> 0.0873 2 C2 -2.8282 1.8474 0.1634 C.3 1 <0> 0.1123 3 H1 -2.7701 2.9333 0.0893 H 1 <0> 0.1013 4 C3 -2.2433 1.2149 -1.1024 C.3 1 <0> 0.0896 5 H2 -2.3337 0.1303 -1.0422 H 1 <0> 0.0876 6 C4 -0.7647 1.5989 -1.2261 C.3 1 <0> 0.0857 7 H3 -0.6732 2.6835 -1.2843 H 1 <0> 0.0854 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0326 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1120 10 C6 -0.7311 1.5788 1.2448 C.2 1 <0> 0.4544 11 O1 -0.1267 2.1191 2.1407 O.2 1 <0> -0.4297 12 O2 -2.0662 1.3974 1.3187 O.3 1 <0> -0.3510 13 O3 1.3261 1.5853 -0.0021 O.3 1 <0> -0.5394 14 O4 -0.2124 1.0065 -2.4034 O.3 1 <0> -0.5520 15 O5 -2.9563 1.6900 -2.2460 O.3 1 <0> -0.5442 16 O6 -4.8663 2.0995 1.4374 O.3 1 <0> -0.5654 17 H5 -4.8412 1.6818 -0.5858 H 1 <0> 0.0863 18 H6 -4.3407 0.3463 0.4791 H 1 <0> 0.0620 19 H7 1.8563 1.3048 0.7564 H 1 <0> 0.3985 20 H8 0.7248 1.2021 -2.5395 H 1 <0> 0.3988 21 H9 -2.6386 1.3297 -3.0853 H 1 <0> 0.3996 22 H10 -5.7942 1.8780 1.5957 H 1 <0> 0.3882 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC38664847 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8355 1.0185 0.7424 C.3 1 <0> 0.0857 2 C2 -0.5199 -0.4779 0.6974 C.3 1 <0> 0.1122 3 H1 -0.0548 -0.7227 -0.2575 H 1 <0> 0.0722 4 C3 -1.8158 -1.2779 0.8540 C.3 1 <0> 0.0920 5 H2 -2.4815 -1.0601 0.0188 H 1 <0> 0.0680 6 C4 -1.4848 -2.7734 0.8684 C.3 1 <0> 0.0781 7 H3 -1.0433 -3.0583 -0.0866 H 1 <0> 0.0759 8 C5 -0.4885 -3.0538 1.9975 C.3 1 <0> 0.0689 9 H4 -0.2049 -4.1061 1.9801 H 1 <0> 0.0588 10 C6 0.7561 -2.1852 1.7967 C.3 1 <0> 0.2262 11 H5 1.2381 -2.4525 0.8563 H 1 <0> 0.0490 12 O1 0.3743 -0.8086 1.7618 O.3 1 <0> -0.3265 13 O2 1.6666 -2.4002 2.8769 O.3 1 <0> -0.3517 14 C7 2.9882 -1.9168 2.6281 C.3 1 <0> 0.2227 15 H6 3.3101 -2.2330 1.6359 H 1 <0> 0.0473 16 C8 3.9455 -2.4831 3.6800 C.3 1 <0> 0.0703 17 H7 3.9753 -3.5696 3.5981 H 1 <0> 0.0565 18 C9 5.3473 -1.9131 3.4429 C.3 1 <0> 0.0776 19 H8 5.7121 -2.2360 2.4678 H 1 <0> 0.0753 20 C10 5.2782 -0.3834 3.4833 C.3 1 <0> 0.0887 21 H9 6.2611 0.0316 3.2606 H 1 <0> 0.0705 22 C11 4.2694 0.1018 2.4389 C.3 1 <0> 0.1076 23 H10 4.6082 -0.1879 1.4442 H 1 <0> 0.0696 24 O3 2.9947 -0.4895 2.6989 O.3 1 <0> -0.3263 25 C12 4.1503 1.6253 2.5139 C.3 1 <0> 0.1513 26 O4 3.3178 2.0909 1.4498 O.3 1 <0> -0.7402 27 P1 3.1010 3.6529 1.1253 P.3 1 <0> 2.1435 28 O5 2.5668 4.3827 2.4045 O.2 1 <0> -1.1949 29 O6 4.4647 4.2904 0.6915 O.3 1 <0> -1.2003 30 O7 2.0603 3.8055 -0.0358 O.3 1 <0> -1.1564 31 O8 4.8636 0.0417 4.7831 O.3 1 <0> -0.5165 32 O9 6.2322 -2.3804 4.4630 O.3 1 <0> -0.5483 33 O10 3.4933 -2.1149 4.9847 O.3 1 <0> -0.5187 34 O11 -1.0917 -2.7425 3.2550 O.3 1 <0> -0.5212 35 O12 -2.6803 -3.5255 1.0857 O.3 1 <0> -0.5499 36 O13 -2.4544 -0.9171 2.0804 O.3 1 <0> -0.5195 37 O14 0.3633 1.7650 0.5240 O.3 1 <0> -0.5293 38 H11 -1.5607 1.2605 -0.0345 H 1 <0> 0.0395 39 H12 -1.2495 1.2734 1.7180 H 1 <0> 0.0502 40 H13 3.7103 1.9087 3.4700 H 1 <0> 0.0534 41 H14 5.1403 2.0721 2.4228 H 1 <0> 0.0425 42 H15 5.4561 -0.2356 5.4952 H 1 <0> 0.3686 43 H16 6.3184 -3.3430 4.4982 H 1 <0> 0.3739 44 H17 2.6084 -2.4397 5.2005 H 1 <0> 0.3749 45 H18 -0.5159 -2.8966 4.0164 H 1 <0> 0.3777 46 H19 -2.5445 -4.4827 1.1066 H 1 <0> 0.3769 47 H20 -3.2836 -1.3866 2.2450 H 1 <0> 0.3711 48 H21 0.2515 2.7219 0.6069 H 1 <0> 0.4028 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 31 42 1 44 32 43 1 45 33 44 1 46 34 45 1 47 35 46 1 48 36 47 1 49 37 48 1 @MOLECULE ZINC02048658 28 28 0 0 0 SMALL USER_CHARGES 6-(4-oxothiazolidin-2-yl)hexanoic acid @ATOM 1 C1 1.1194 3.1486 6.4295 C.3 1 <0> -0.0959 2 C2 -0.1499 2.4897 6.9456 C.2 1 <0> 0.5176 3 O1 -0.6860 2.8705 7.9646 O.2 1 <0> -0.5273 4 N1 -0.6500 1.4819 6.2407 N.am 1 <0> -0.7203 5 C3 0.0350 1.0590 5.0047 C.3 1 <0> 0.1848 6 H1 0.1518 -0.0243 4.9727 H 1 <0> 0.1291 7 S1 1.6680 1.8963 5.1902 S.3 1 <0> -0.2464 8 C4 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1223 9 C5 0.0111 1.0724 2.5063 C.3 1 <0> -0.1181 10 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1167 11 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0986 12 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1584 13 C9 -0.0473 1.1066 -2.4714 C.2 1 <0> 0.4567 14 O2 0.9454 0.4249 -2.3737 O.co2 1 <0> -0.6421 15 H2 1.8552 3.2644 7.2253 H 1 <0> 0.1392 16 H3 0.9027 4.1052 5.9541 H 1 <0> 0.1313 17 H4 -1.4561 1.0292 6.5343 H 1 <0> 0.4138 18 H5 -0.7198 2.6557 3.7711 H 1 <0> 0.0752 19 H6 -1.7276 1.1885 3.7729 H 1 <0> 0.0803 20 H7 0.0259 -0.0175 2.5003 H 1 <0> 0.0650 21 H8 1.0337 1.4497 2.4986 H 1 <0> 0.0748 22 H9 -0.7436 2.6691 1.2728 H 1 <0> 0.0583 23 H10 -1.7514 1.2020 1.2746 H 1 <0> 0.0567 24 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0593 25 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0607 26 H13 -1.7753 1.2154 -1.2238 H 1 <0> 0.0611 27 H14 -0.7675 2.6825 -1.2255 H 1 <0> 0.0617 28 O3 -0.5219 1.4312 -3.6843 O.co2 1 <0> -0.7796 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 17 1 9 5 6 1 10 5 7 1 11 5 8 1 12 8 9 1 13 8 18 1 14 8 19 1 15 9 10 1 16 9 20 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 1 22 11 24 1 23 11 25 1 24 12 13 1 25 12 26 1 26 12 27 1 27 13 14 2 28 13 28 1 @MOLECULE ZINC02040884 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0458 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0837 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1107 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0513 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1096 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0724 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1024 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0113 9 H4 -3.1897 -2.2270 -1.3214 H 1 <0> 0.0948 10 C6 -2.8037 -4.0975 -0.3694 C.2 1 <0> 0.4723 11 O1 -3.3927 -4.7199 0.4978 O.co2 1 <0> -0.6927 12 O2 -2.1981 -4.6942 -1.2434 O.co2 1 <0> -0.6798 13 O3 -3.6866 -2.1317 0.6817 O.3 1 <0> -0.5538 14 O4 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5278 15 O5 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5481 16 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5412 17 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5660 18 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0621 19 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0464 20 H7 -3.4213 -2.4184 1.5663 H 1 <0> 0.3684 21 H8 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3626 22 H9 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3711 23 H10 0.1188 -0.2046 2.0138 H 1 <0> 0.3696 24 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3750 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 20 1 20 14 21 1 21 15 22 1 22 16 23 1 23 17 24 1 @MOLECULE ZINC38664849 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5489 1.1187 0.8700 C.3 1 <0> 0.0888 2 C2 -0.2387 -0.3718 0.7173 C.3 1 <0> 0.1135 3 H1 0.5460 -0.6535 1.4194 H 1 <0> 0.0962 4 C3 -1.5008 -1.1883 1.0075 C.3 1 <0> 0.0861 5 H2 -2.2984 -0.8783 0.3324 H 1 <0> 0.0735 6 C4 -1.1982 -2.6746 0.7941 C.3 1 <0> 0.0926 7 H3 -2.1072 -3.2570 0.9447 H 1 <0> 0.0585 8 C5 -0.6887 -2.8804 -0.6357 C.3 1 <0> 0.0554 9 H4 -1.4699 -2.6047 -1.3441 H 1 <0> 0.0849 10 C6 0.5420 -1.9986 -0.8625 C.3 1 <0> 0.2196 11 H5 0.8835 -2.1087 -1.8917 H 1 <0> 0.0931 12 O1 0.1998 -0.6329 -0.6175 O.3 1 <0> -0.3345 13 O2 1.5843 -2.3963 0.0306 O.3 1 <0> -0.3535 14 C7 2.8673 -1.8593 -0.2977 C.3 1 <0> 0.2165 15 H6 3.0874 -2.0589 -1.3464 H 1 <0> 0.0403 16 C8 3.9353 -2.5146 0.5819 C.3 1 <0> 0.0744 17 H7 3.9684 -3.5849 0.3783 H 1 <0> 0.0525 18 C9 5.2984 -1.8911 0.2665 C.3 1 <0> 0.0770 19 H8 5.5630 -2.0983 -0.7704 H 1 <0> 0.0721 20 C10 5.2170 -0.3767 0.4818 C.3 1 <0> 0.0899 21 H9 6.1667 0.0819 0.2066 H 1 <0> 0.0666 22 C11 4.0995 0.1960 -0.3939 C.3 1 <0> 0.1084 23 H10 4.3359 0.0234 -1.4439 H 1 <0> 0.0649 24 O3 2.8654 -0.4483 -0.0714 O.3 1 <0> -0.3209 25 C12 3.9721 1.6994 -0.1401 C.3 1 <0> 0.1584 26 O4 3.0111 2.2547 -1.0401 O.3 1 <0> -0.7404 27 P1 2.7223 3.8348 -1.1491 P.3 1 <0> 2.1484 28 O5 2.3536 4.3971 0.2659 O.2 1 <0> -1.1888 29 O6 4.0018 4.5639 -1.6837 O.3 1 <0> -1.2031 30 O7 1.5304 4.0811 -2.1357 O.3 1 <0> -1.1756 31 O8 4.9356 -0.1042 1.8561 O.3 1 <0> -0.5145 32 O9 6.2900 -2.4462 1.1329 O.3 1 <0> -0.5497 33 O10 3.6177 -2.3000 1.9586 O.3 1 <0> -0.5200 34 O11 -0.3359 -4.2523 -0.8241 O.3 1 <0> -0.5557 35 O12 -0.1997 -3.0976 1.7248 O.3 1 <0> -0.5250 36 O13 -1.9089 -0.9722 2.3599 O.3 1 <0> -0.5366 37 O14 0.6573 1.8726 0.7339 O.3 1 <0> -0.5259 38 H11 -1.2568 1.4233 0.0991 H 1 <0> 0.0331 39 H12 -0.9822 1.3007 1.8535 H 1 <0> 0.0487 40 H13 3.6481 1.8683 0.8869 H 1 <0> 0.0573 41 H14 4.9383 2.1780 -0.2996 H 1 <0> 0.0356 42 H15 5.6022 -0.4436 2.4689 H 1 <0> 0.3671 43 H16 6.3900 -3.4047 1.0531 H 1 <0> 0.3730 44 H17 2.7638 -2.6659 2.2269 H 1 <0> 0.3775 45 H18 -0.0043 -4.4552 -1.7095 H 1 <0> 0.3820 46 H19 0.0411 -4.0308 1.6461 H 1 <0> 0.3741 47 H20 -2.7044 -1.4599 2.6133 H 1 <0> 0.3703 48 H21 0.5499 2.8196 0.8977 H 1 <0> 0.3941 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 31 42 1 44 32 43 1 45 33 44 1 46 34 45 1 47 35 46 1 48 36 47 1 49 37 48 1 @MOLECULE ZINC38664850 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8359 1.0160 0.7497 C.3 1 <0> 0.0868 2 C2 -0.5134 -0.4789 0.7022 C.3 1 <0> 0.1139 3 H1 -0.0486 -0.7203 -0.2537 H 1 <0> 0.0700 4 C3 -1.8053 -1.2850 0.8599 C.3 1 <0> 0.0914 5 H2 -2.2916 -1.0141 1.7970 H 1 <0> 0.0833 6 C4 -1.4674 -2.7790 0.8718 C.3 1 <0> 0.0821 7 H3 -1.0261 -3.0607 -0.0843 H 1 <0> 0.0793 8 C5 -0.4679 -3.0563 1.9990 C.3 1 <0> 0.0638 9 H4 -0.1795 -4.1072 1.9798 H 1 <0> 0.0677 10 C6 0.7723 -2.1817 1.7973 C.3 1 <0> 0.2238 11 H5 1.2540 -2.4455 0.8558 H 1 <0> 0.0559 12 O1 0.3841 -0.8068 1.7648 O.3 1 <0> -0.3312 13 O2 1.6855 -2.3938 2.8757 O.3 1 <0> -0.3520 14 C7 3.0046 -1.9047 2.6251 C.3 1 <0> 0.2221 15 H6 3.3266 -2.2195 1.6325 H 1 <0> 0.0492 16 C8 3.9658 -2.4669 3.6758 C.3 1 <0> 0.0704 17 H7 4.0002 -3.5532 3.5938 H 1 <0> 0.0572 18 C9 5.3649 -1.8909 3.4367 C.3 1 <0> 0.0775 19 H8 5.7297 -2.2122 2.4611 H 1 <0> 0.0758 20 C10 5.2892 -0.3615 3.4772 C.3 1 <0> 0.0887 21 H9 6.2701 0.0578 3.2531 H 1 <0> 0.0710 22 C11 4.2769 0.1193 2.4342 C.3 1 <0> 0.1076 23 H10 4.6156 -0.1689 1.4390 H 1 <0> 0.0704 24 O3 3.0051 -0.4774 2.6959 O.3 1 <0> -0.3275 25 C12 4.1513 1.6423 2.5093 C.3 1 <0> 0.1511 26 O4 3.3156 2.1043 1.4462 O.3 1 <0> -0.7400 27 P1 3.0919 3.6654 1.1219 P.3 1 <0> 2.1426 28 O5 2.5557 4.3930 2.4015 O.2 1 <0> -1.1949 29 O6 4.4525 4.3086 0.6868 O.3 1 <0> -1.2000 30 O7 2.0496 3.8135 -0.0384 O.3 1 <0> -1.1555 31 O8 4.8745 0.0618 4.7775 O.3 1 <0> -0.5168 32 O9 6.2532 -2.3544 4.4556 O.3 1 <0> -0.5481 33 O10 3.5139 -2.1006 4.9810 O.3 1 <0> -0.5184 34 O11 -1.0706 -2.7494 3.2578 O.3 1 <0> -0.5373 35 O12 -2.6590 -3.5369 1.0900 O.3 1 <0> -0.5498 36 O13 -2.6817 -1.0011 -0.2325 O.3 1 <0> -0.5509 37 O14 0.3593 1.7683 0.5311 O.3 1 <0> -0.5277 38 H11 -1.5630 1.2557 -0.0261 H 1 <0> 0.0537 39 H12 -1.2500 1.2676 1.7261 H 1 <0> 0.0366 40 H13 3.7113 1.9239 3.4659 H 1 <0> 0.0533 41 H14 5.1393 2.0933 2.4170 H 1 <0> 0.0429 42 H15 5.4692 -0.2129 5.4888 H 1 <0> 0.3688 43 H16 6.3436 -3.3165 4.4907 H 1 <0> 0.3741 44 H17 2.6307 -2.4292 5.1981 H 1 <0> 0.3744 45 H18 -0.4928 -2.9018 4.0181 H 1 <0> 0.3846 46 H19 -2.5187 -4.4935 1.1095 H 1 <0> 0.3770 47 H20 -3.5217 -1.4788 -0.1972 H 1 <0> 0.3802 48 H21 0.2431 2.7246 0.6156 H 1 <0> 0.4028 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 31 42 1 44 32 43 1 45 33 44 1 46 34 45 1 47 35 46 1 48 36 47 1 49 37 48 1 @MOLECULE ZINC08035045 79 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9811 2.5226 1.8237 C.3 1 <0> -0.1543 2 C2 -1.9918 0.9947 1.7456 C.3 1 <0> -0.1261 3 C3 -1.0241 0.4241 2.7844 C.3 1 <0> -0.1213 4 C4 -1.0348 -1.1038 2.7063 C.3 1 <0> -0.1212 5 C5 -0.0671 -1.6743 3.7451 C.3 1 <0> -0.1207 6 C6 -0.0778 -3.2023 3.6670 C.3 1 <0> -0.1206 7 C7 0.8899 -3.7728 4.7057 C.3 1 <0> -0.1205 8 C8 0.8792 -5.3008 4.6277 C.3 1 <0> -0.1207 9 C9 1.8469 -5.8713 5.6664 C.3 1 <0> -0.1205 10 C10 1.8362 -7.3993 5.5884 C.3 1 <0> -0.1208 11 C11 2.8039 -7.9698 6.6271 C.3 1 <0> -0.1204 12 C12 2.7932 -9.4978 6.5491 C.3 1 <0> -0.1210 13 C13 3.7609 -10.0683 7.5878 C.3 1 <0> -0.1202 14 C14 3.7502 -11.5962 7.5097 C.3 1 <0> -0.1202 15 C15 4.7179 -12.1667 8.5485 C.3 1 <0> -0.1199 16 C16 4.7072 -13.6947 8.4704 C.3 1 <0> -0.1097 17 C17 5.6749 -14.2652 9.5092 C.3 1 <0> -0.1192 18 C18 5.6644 -15.7702 9.4323 C.2 1 <0> 0.4551 19 O1 4.9556 -16.3292 8.6291 O.2 1 <0> -0.5002 20 O2 6.4424 -16.4898 10.2561 O.3 1 <0> -0.3248 21 C19 6.3279 -17.9121 10.1790 C.3 1 <0> 0.1053 22 H1 7.0208 -18.3712 10.8841 H 1 <0> 0.1349 23 C20 6.6635 -18.3746 8.7597 C.3 1 <0> -0.2292 24 C21 8.0931 -18.0202 8.4408 C.2 1 <0> 0.4926 25 O3 8.8111 -17.5466 9.3049 O.co2 1 <0> -0.6866 26 O4 8.5317 -18.2070 7.3186 O.co2 1 <0> -0.6838 27 C22 4.8970 -18.3281 10.5260 C.3 1 <0> -0.0526 28 N1 4.6369 -18.0510 11.9449 N.4 1 <0> -0.2680 29 C23 4.8408 -16.6205 12.2099 C.3 1 <0> -0.0569 30 C24 3.2515 -18.4164 12.2693 C.3 1 <0> -0.0432 31 C25 5.5582 -18.8389 12.7746 C.3 1 <0> -0.0530 32 H2 -0.9746 2.8897 1.6228 H 1 <0> 0.0534 33 H3 -2.6705 2.9291 1.0837 H 1 <0> 0.0535 34 H4 -2.2906 2.8377 2.8202 H 1 <0> 0.0532 35 H5 -2.9983 0.6276 1.9465 H 1 <0> 0.0601 36 H6 -1.6823 0.6796 0.7491 H 1 <0> 0.0604 37 H7 -0.0176 0.7912 2.5835 H 1 <0> 0.0607 38 H8 -1.3336 0.7392 3.7809 H 1 <0> 0.0604 39 H9 -2.0413 -1.4709 2.9072 H 1 <0> 0.0603 40 H10 -0.7253 -1.4189 1.7098 H 1 <0> 0.0606 41 H11 0.9394 -1.3073 3.5442 H 1 <0> 0.0606 42 H12 -0.3766 -1.3593 4.7416 H 1 <0> 0.0602 43 H13 -1.0843 -3.5693 3.8679 H 1 <0> 0.0601 44 H14 0.2317 -3.5174 2.6705 H 1 <0> 0.0606 45 H15 1.8964 -3.4058 4.5049 H 1 <0> 0.0606 46 H16 0.5804 -3.4577 5.7023 H 1 <0> 0.0600 47 H17 -0.1273 -5.6678 4.8286 H 1 <0> 0.0600 48 H18 1.1887 -5.6159 3.6312 H 1 <0> 0.0606 49 H19 2.8534 -5.5043 5.4656 H 1 <0> 0.0607 50 H20 1.5374 -5.5562 6.6630 H 1 <0> 0.0599 51 H21 0.8297 -7.7663 5.7892 H 1 <0> 0.0598 52 H22 2.1457 -7.7143 4.5919 H 1 <0> 0.0609 53 H23 3.8104 -7.6027 6.4262 H 1 <0> 0.0611 54 H24 2.4944 -7.6547 7.6236 H 1 <0> 0.0597 55 H25 1.7867 -9.8648 6.7499 H 1 <0> 0.0597 56 H26 3.1027 -9.8128 5.5525 H 1 <0> 0.0616 57 H27 4.7674 -9.7012 7.3869 H 1 <0> 0.0624 58 H28 3.4514 -9.7532 8.5843 H 1 <0> 0.0600 59 H29 2.7437 -11.9633 7.7106 H 1 <0> 0.0607 60 H30 4.0597 -11.9113 6.5132 H 1 <0> 0.0643 61 H31 5.7244 -11.7997 8.3476 H 1 <0> 0.0675 62 H32 4.4084 -11.8517 9.5450 H 1 <0> 0.0627 63 H33 3.7007 -14.0618 8.6713 H 1 <0> 0.0684 64 H34 5.0167 -14.0098 7.4739 H 1 <0> 0.0764 65 H35 6.6814 -13.8982 9.3083 H 1 <0> 0.1143 66 H36 5.3654 -13.9502 10.5057 H 1 <0> 0.1017 67 H37 6.5323 -19.4543 8.6888 H 1 <0> 0.0790 68 H38 5.9997 -17.8806 8.0501 H 1 <0> 0.1008 69 H39 4.1954 -17.7642 9.9111 H 1 <0> 0.1446 70 H40 4.7721 -19.3940 10.3351 H 1 <0> 0.1395 71 H41 4.2880 -16.0328 11.4770 H 1 <0> 0.1072 72 H42 4.4831 -16.3819 13.2115 H 1 <0> 0.1181 73 H43 5.9027 -16.3855 12.1377 H 1 <0> 0.1449 74 H44 3.1002 -19.4778 12.0727 H 1 <0> 0.1192 75 H45 3.0585 -18.2107 13.3222 H 1 <0> 0.1197 76 H46 2.5679 -17.8318 11.6537 H 1 <0> 0.1168 77 H47 6.5861 -18.5677 12.5339 H 1 <0> 0.1288 78 H48 5.3652 -18.6332 13.8275 H 1 <0> 0.1212 79 H49 5.4068 -19.9003 12.5780 H 1 <0> 0.1209 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 43 1 19 6 44 1 20 7 8 1 21 7 45 1 22 7 46 1 23 8 9 1 24 8 47 1 25 8 48 1 26 9 10 1 27 9 49 1 28 9 50 1 29 10 11 1 30 10 51 1 31 10 52 1 32 11 12 1 33 11 53 1 34 11 54 1 35 12 13 1 36 12 55 1 37 12 56 1 38 13 14 1 39 13 57 1 40 13 58 1 41 14 15 1 42 14 59 1 43 14 60 1 44 15 16 1 45 15 61 1 46 15 62 1 47 16 17 1 48 16 63 1 49 16 64 1 50 17 18 1 51 17 65 1 52 17 66 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 23 1 58 21 27 1 59 23 24 1 60 23 67 1 61 23 68 1 62 24 25 2 63 24 26 1 64 27 28 1 65 27 69 1 66 27 70 1 67 28 29 1 68 28 30 1 69 28 31 1 70 29 71 1 71 29 72 1 72 29 73 1 73 30 74 1 74 30 75 1 75 30 76 1 76 31 77 1 77 31 78 1 78 31 79 1 @MOLECULE ZINC38664852 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5366 1.1208 0.8929 C.3 1 <0> 0.0878 2 C2 -0.2295 -0.3700 0.7379 C.3 1 <0> 0.1182 3 H1 0.5582 -0.6534 1.4360 H 1 <0> 0.0986 4 C3 -1.4914 -1.1847 1.0340 C.3 1 <0> 0.0807 5 H2 -1.7966 -1.0208 2.0675 H 1 <0> 0.0777 6 C4 -1.1922 -2.6714 0.8183 C.3 1 <0> 0.0956 7 H3 -2.1013 -3.2525 0.9731 H 1 <0> 0.0581 8 C5 -0.6901 -2.8773 -0.6141 C.3 1 <0> 0.0585 9 H4 -1.4744 -2.6000 -1.3184 H 1 <0> 0.0894 10 C6 0.5408 -1.9973 -0.8465 C.3 1 <0> 0.2225 11 H5 0.8770 -2.1074 -1.8775 H 1 <0> 0.0899 12 O1 0.2020 -0.6312 -0.5991 O.3 1 <0> -0.3296 13 O2 1.5870 -2.3970 0.0411 O.3 1 <0> -0.3575 14 C7 2.8689 -1.8611 -0.2927 C.3 1 <0> 0.2167 15 H6 3.0850 -2.0622 -1.3420 H 1 <0> 0.0400 16 C8 3.9399 -2.5158 0.5837 C.3 1 <0> 0.0744 17 H7 3.9717 -3.5864 0.3814 H 1 <0> 0.0527 18 C9 5.3021 -1.8934 0.2623 C.3 1 <0> 0.0769 19 H8 5.5627 -2.1021 -0.7753 H 1 <0> 0.0723 20 C10 5.2223 -0.3787 0.4760 C.3 1 <0> 0.0902 21 H9 6.1712 0.0790 0.1966 H 1 <0> 0.0666 22 C11 4.1018 0.1934 -0.3963 C.3 1 <0> 0.1083 23 H10 4.3341 0.0194 -1.4469 H 1 <0> 0.0650 24 O3 2.8686 -0.4498 -0.0682 O.3 1 <0> -0.3213 25 C12 3.9761 1.6972 -0.1439 C.3 1 <0> 0.1585 26 O4 3.0122 2.2519 -1.0413 O.3 1 <0> -0.7400 27 P1 2.7233 3.8320 -1.1506 P.3 1 <0> 2.1486 28 O5 2.3547 4.3946 0.2643 O.2 1 <0> -1.1891 29 O6 4.0027 4.5611 -1.6854 O.3 1 <0> -1.2033 30 O7 1.5313 4.0779 -2.1371 O.3 1 <0> -1.1751 31 O8 4.9462 -0.1043 1.8509 O.3 1 <0> -0.5149 32 O9 6.2967 -2.4480 1.1257 O.3 1 <0> -0.5499 33 O10 3.6276 -2.2993 1.9613 O.3 1 <0> -0.5203 34 O11 -0.3404 -4.2497 -0.8049 O.3 1 <0> -0.5599 35 O12 -0.1898 -3.0965 1.7438 O.3 1 <0> -0.5347 36 O13 -2.5413 -0.7753 0.1553 O.3 1 <0> -0.5374 37 O14 0.6703 1.8729 0.7524 O.3 1 <0> -0.5272 38 H11 -1.2471 1.4271 0.1252 H 1 <0> 0.0467 39 H12 -0.9655 1.3029 1.8783 H 1 <0> 0.0350 40 H13 3.6557 1.8676 0.8840 H 1 <0> 0.0568 41 H14 4.9420 2.1751 -0.3073 H 1 <0> 0.0354 42 H15 5.6150 -0.4433 2.4616 H 1 <0> 0.3670 43 H16 6.3959 -3.4066 1.0467 H 1 <0> 0.3730 44 H17 2.7746 -2.6645 2.2333 H 1 <0> 0.3765 45 H18 -0.0135 -4.4526 -1.6921 H 1 <0> 0.3811 46 H19 0.0493 -4.0300 1.6634 H 1 <0> 0.3803 47 H20 -3.3727 -1.2511 0.2873 H 1 <0> 0.3670 48 H21 0.5651 2.8198 0.9175 H 1 <0> 0.3942 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 31 42 1 44 32 43 1 45 33 44 1 46 34 45 1 47 35 46 1 48 36 47 1 49 37 48 1 @MOLECULE ZINC04721188 43 46 0 0 0 SMALL USER_CHARGES 3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one @ATOM 1 C1 -4.4347 -0.2771 1.6154 C.3 1 <0> -0.1406 2 C2 -4.4094 1.1376 2.1975 C.3 1 <0> -0.0599 3 C3 -5.0040 2.1089 1.2005 C.3 1 <0> -0.1007 4 C4 -4.2198 1.9606 -0.1178 C.3 1 <0> -0.1141 5 C5 -2.7349 2.2024 0.1100 C.3 1 <0> -0.0429 6 H1 -2.6142 3.2243 0.4695 H 1 <0> 0.0793 7 C6 -1.9424 2.0645 -1.1566 C.ar 1 <0> -0.0777 8 C7 -2.5225 2.4873 -2.3453 C.ar 1 <0> -0.1023 9 C8 -1.8276 2.4095 -3.5332 C.ar 1 <0> -0.1470 10 C9 -0.5361 1.9020 -3.5414 C.ar 1 <0> 0.1035 11 C10 0.0393 1.4739 -2.3578 C.ar 1 <0> -0.1476 12 C11 -0.6628 1.5489 -1.1624 C.ar 1 <0> -0.0576 13 C12 0.0236 1.0541 0.0834 C.3 1 <0> -0.0818 14 C13 -0.6920 1.5434 1.3419 C.3 1 <0> -0.1162 15 C14 -2.1844 1.2580 1.1864 C.3 1 <0> -0.0735 16 H2 -2.3430 0.2217 0.8879 H 1 <0> 0.0927 17 C15 -2.9383 1.5661 2.4655 C.3 1 <0> -0.0847 18 H3 -2.8866 2.6240 2.7230 H 1 <0> 0.0899 19 C16 -2.5899 0.6947 3.6729 C.3 1 <0> -0.1645 20 C17 -3.8508 0.7884 4.5339 C.2 1 <0> 0.3435 21 O1 -3.9175 0.6265 5.7288 O.2 1 <0> -0.4310 22 C18 -5.0079 1.1258 3.5987 C.3 1 <0> 0.0741 23 H4 -5.4001 2.0231 3.8012 H 1 <0> 0.0793 24 O2 -6.0266 0.1281 3.6928 O.3 1 <0> -0.5424 25 O3 0.1601 1.8255 -4.7060 O.3 1 <0> -0.5002 26 H5 -3.9440 -0.2784 0.6422 H 1 <0> 0.0678 27 H6 -3.9102 -0.9561 2.2877 H 1 <0> 0.0544 28 H7 -5.4681 -0.6048 1.5017 H 1 <0> 0.0676 29 H8 -4.9086 3.1281 1.5750 H 1 <0> 0.0674 30 H9 -6.0548 1.8717 1.0346 H 1 <0> 0.0737 31 H10 -4.5946 2.6841 -0.8418 H 1 <0> 0.0694 32 H11 -4.3637 0.9535 -0.5092 H 1 <0> 0.0731 33 H12 -3.5281 2.8810 -2.3390 H 1 <0> 0.1280 34 H13 -2.2862 2.7415 -4.4530 H 1 <0> 0.1278 35 H14 1.0441 1.0779 -2.3641 H 1 <0> 0.1262 36 H15 0.0308 -0.0358 0.0779 H 1 <0> 0.0781 37 H16 1.0511 1.4176 0.0930 H 1 <0> 0.0767 38 H17 -0.3066 1.0141 2.2133 H 1 <0> 0.0723 39 H18 -0.5332 2.6151 1.4620 H 1 <0> 0.0680 40 H19 -1.7745 1.0591 4.1227 H 1 <0> 0.0873 41 H20 -2.4045 -0.3366 3.3726 H 1 <0> 0.1099 42 H21 -6.4447 0.0736 4.5630 H 1 <0> 0.3842 43 H22 0.0415 0.9916 -5.1811 H 1 <0> 0.3906 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 34 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 35 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 24 1 45 24 42 1 46 25 43 1 @MOLECULE ZINC05260863 37 38 0 0 0 SMALL USER_CHARGES 3-phenyl-2-pyrrolidin-2-ylcarbonylamino-propanoic acid @ATOM 1 C1 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1292 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1210 3 C3 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1243 4 C4 -1.2377 3.1328 0.0290 C.ar 1 <0> -0.0734 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1130 6 C6 1.1563 3.1654 0.0081 C.ar 1 <0> -0.1146 7 C7 -2.5529 3.8685 0.0441 C.3 1 <0> -0.0790 8 C8 -3.0104 4.1248 -1.3932 C.3 1 <0> 0.1066 9 H1 -2.2248 4.6501 -1.9364 H 1 <0> 0.0987 10 C9 -4.2606 4.9661 -1.3800 C.2 1 <0> 0.4590 11 O1 -5.2798 4.5414 -1.8707 O.co2 1 <0> -0.6329 12 N1 -3.2889 2.8465 -2.0524 N.am 1 <0> -0.6618 13 C10 -3.2131 2.7498 -3.3945 C.2 1 <0> 0.5042 14 O2 -2.9143 3.7210 -4.0566 O.2 1 <0> -0.5330 15 C11 -3.4996 1.4348 -4.0726 C.3 1 <0> 0.0038 16 H2 -4.3486 0.9476 -3.5929 H 1 <0> 0.1597 17 C12 -2.2563 0.5238 -3.9980 C.3 1 <0> -0.1290 18 C13 -2.2535 -0.1777 -5.3818 C.3 1 <0> -0.1400 19 C14 -2.7742 0.9512 -6.3059 C.3 1 <0> -0.0059 20 H3 2.1175 1.2560 -0.0111 H 1 <0> 0.1190 21 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1186 22 H5 -2.1469 1.1980 0.0188 H 1 <0> 0.1151 23 H6 -0.0647 4.9201 0.0280 H 1 <0> 0.1260 24 H7 2.0841 3.7181 0.0025 H 1 <0> 0.1217 25 H8 -3.3000 3.2665 0.5613 H 1 <0> 0.0767 26 H9 -2.4310 4.8199 0.5617 H 1 <0> 0.1061 27 H10 -3.5279 2.0697 -1.5229 H 1 <0> 0.3998 28 H11 -1.3515 1.1168 -3.8648 H 1 <0> 0.1036 29 H12 -2.3613 -0.2067 -3.1958 H 1 <0> 0.1194 30 H13 -2.9314 -1.0313 -5.3881 H 1 <0> 0.1004 31 H14 -1.2453 -0.4802 -5.6648 H 1 <0> 0.1171 32 H15 -3.2272 0.5287 -7.2028 H 1 <0> 0.1380 33 H16 -1.9634 1.6285 -6.5742 H 1 <0> 0.1331 34 O3 -4.2420 6.1872 -0.8229 O.co2 1 <0> -0.7429 35 N2 -3.7866 1.6563 -5.4980 N.4 1 <0> -0.5048 36 H17 -3.7525 2.6616 -5.7040 H 1 <0> 0.4423 37 H18 -4.7203 1.2925 -5.7219 H 1 <0> 0.4361 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 34 1 21 12 13 am 22 12 27 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 17 1 27 15 35 1 28 17 18 1 29 17 28 1 30 17 29 1 31 18 19 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 35 1 37 35 36 1 38 35 37 1 @MOLECULE ZINC02115314 37 38 0 0 0 SMALL USER_CHARGES 3-phenyl-2-pyrrolidin-2-ylcarbonylamino-propanoic acid @ATOM 1 C1 4.8397 5.3039 -1.0946 C.ar 1 <0> -0.1291 2 C2 4.8897 4.0597 -1.6949 C.ar 1 <0> -0.1212 3 C3 3.7563 3.2698 -1.7437 C.ar 1 <0> -0.1245 4 C4 2.5731 3.7237 -1.1915 C.ar 1 <0> -0.0734 5 C5 2.5219 4.9699 -0.5954 C.ar 1 <0> -0.1129 6 C6 3.6564 5.7580 -0.5428 C.ar 1 <0> -0.1146 7 C7 1.3376 2.8626 -1.2447 C.3 1 <0> -0.0789 8 C8 1.2804 1.9752 0.0004 C.3 1 <0> 0.1067 9 H1 1.3381 2.5978 0.8933 H 1 <0> 0.0987 10 C9 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4590 11 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6330 12 N1 2.4067 1.0385 -0.0153 N.am 1 <0> -0.6620 13 C10 2.8708 0.5232 1.1403 C.2 1 <0> 0.5058 14 O2 2.3560 0.8349 2.1933 O.2 1 <0> -0.5329 15 C11 4.0294 -0.4404 1.1240 C.3 1 <0> 0.0058 16 H2 3.9451 -1.1198 0.2758 H 1 <0> 0.1608 17 C12 5.3716 0.3309 1.0691 C.3 1 <0> -0.1294 18 C13 6.3528 -0.7037 1.6803 C.3 1 <0> -0.1396 19 C14 5.4968 -1.3991 2.7597 C.3 1 <0> -0.0066 20 H3 5.7251 5.9211 -1.0565 H 1 <0> 0.1189 21 H4 5.8141 3.7050 -2.1261 H 1 <0> 0.1185 22 H5 3.7953 2.2979 -2.2130 H 1 <0> 0.1152 23 H6 1.5964 5.3264 -0.1678 H 1 <0> 0.1261 24 H7 3.6174 6.7300 -0.0735 H 1 <0> 0.1217 25 H8 1.3694 2.2362 -2.1361 H 1 <0> 0.0766 26 H9 0.4528 3.4983 -1.2787 H 1 <0> 0.1061 27 H10 2.8184 0.7892 -0.8575 H 1 <0> 0.3996 28 H11 5.6442 0.5673 0.0405 H 1 <0> 0.1225 29 H12 5.3280 1.2344 1.6773 H 1 <0> 0.1036 30 H13 7.2094 -0.2028 2.1314 H 1 <0> 0.1133 31 H14 6.6800 -1.4204 0.9270 H 1 <0> 0.1017 32 H15 5.6915 -0.9500 3.7336 H 1 <0> 0.1319 33 H16 5.7272 -2.4641 2.7899 H 1 <0> 0.1345 34 O3 -1.1857 1.8593 0.0178 O.co2 1 <0> -0.7429 35 N2 4.0881 -1.2000 2.3868 N.4 1 <0> -0.5060 36 H17 3.6328 -2.1118 2.2617 H 1 <0> 0.4385 37 H18 3.6068 -0.6757 3.1268 H 1 <0> 0.4415 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 34 1 21 12 13 am 22 12 27 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 17 1 27 15 35 1 28 17 18 1 29 17 28 1 30 17 29 1 31 18 19 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 35 1 37 35 36 1 38 35 37 1 @MOLECULE ZINC05260866 37 38 0 0 0 SMALL USER_CHARGES 3-phenyl-2-pyrrolidin-2-ylcarbonylamino-propanoic acid @ATOM 1 C1 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1298 2 C2 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1146 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1131 4 C4 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0729 5 C5 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1254 6 C6 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1221 7 C7 1.2289 -2.1857 -0.0219 C.3 1 <0> -0.0789 8 C8 1.2214 -2.6879 -1.4671 C.3 1 <0> 0.1065 9 H1 0.3684 -2.2619 -1.9954 H 1 <0> 0.0984 10 C9 1.1179 -4.1913 -1.4760 C.2 1 <0> 0.4581 11 O1 1.9903 -4.8539 -1.9856 O.co2 1 <0> -0.6296 12 N1 2.4612 -2.2798 -2.1323 N.am 1 <0> -0.6621 13 C10 2.4939 -2.1452 -3.4729 C.2 1 <0> 0.5052 14 O2 1.4969 -2.3618 -4.1286 O.2 1 <0> -0.5329 15 C11 3.7693 -1.7254 -4.1572 C.3 1 <0> 0.0059 16 H2 4.2819 -0.9642 -3.5690 H 1 <0> 0.1580 17 C12 4.6910 -2.9506 -4.3786 C.3 1 <0> -0.1286 18 C13 5.5591 -2.4777 -5.5743 C.3 1 <0> -0.1401 19 C14 4.5680 -1.6471 -6.4164 C.3 1 <0> -0.0063 20 H3 1.1563 3.1654 0.0077 H 1 <0> 0.1190 21 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1220 22 H5 -0.9258 -0.5567 0.0079 H 1 <0> 0.1265 23 H6 3.3386 -0.4987 -0.0327 H 1 <0> 0.1156 24 H7 3.3052 1.9634 -0.0192 H 1 <0> 0.1184 25 H8 2.1288 -2.5396 0.4811 H 1 <0> 0.0768 26 H9 0.3491 -2.5639 0.4987 H 1 <0> 0.1063 27 H10 3.2587 -2.1066 -1.6079 H 1 <0> 0.3995 28 H11 5.3071 -3.1396 -3.4995 H 1 <0> 0.1238 29 H12 4.1097 -3.8338 -4.6434 H 1 <0> 0.1103 30 H13 5.9282 -3.3306 -6.1437 H 1 <0> 0.1142 31 H14 6.3873 -1.8576 -5.2312 H 1 <0> 0.1003 32 H15 4.1623 -2.2591 -7.2220 H 1 <0> 0.1326 33 H16 5.0713 -0.7740 -6.8316 H 1 <0> 0.1337 34 O3 0.0566 -4.7943 -0.9176 O.co2 1 <0> -0.7443 35 N2 3.4868 -1.2222 -5.5144 N.4 1 <0> -0.5059 36 H17 3.4351 -0.1969 -5.4978 H 1 <0> 0.4339 37 H18 2.5928 -1.6047 -5.8443 H 1 <0> 0.4416 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 34 1 21 12 13 am 22 12 27 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 17 1 27 15 35 1 28 17 18 1 29 17 28 1 30 17 29 1 31 18 19 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 35 1 37 35 36 1 38 35 37 1 @MOLECULE ZINC08234282 39 40 0 0 0 SMALL USER_CHARGES 6,10,10-trimethyl-2-methylene-bicyclo[7.2.0]undec-5-ene @ATOM 1 C1 2.4257 1.2145 -0.3130 C.3 1 <0> -0.1114 2 C2 1.2064 2.0379 0.0015 C.2 1 <0> -0.1364 3 C3 -0.0113 1.5375 0.0763 C.2 1 <0> -0.1537 4 C4 0.0308 -0.0158 0.1442 C.3 1 <0> -0.0934 5 C5 0.0897 -0.1547 1.7247 C.3 1 <0> -0.0886 6 C6 -0.7213 0.9642 2.3548 C.2 1 <0> -0.0867 7 C7 -1.9079 0.7017 2.8588 C.2 1 <0> -0.2065 8 C8 -0.1683 2.3903 2.3969 C.3 1 <0> -0.0542 9 H1 -0.6834 3.0702 1.7047 H 1 <0> 0.0898 10 C9 -0.0994 2.9171 3.8377 C.3 1 <0> -0.1307 11 C10 1.4093 2.6600 3.8480 C.3 1 <0> -0.0947 12 C11 1.3737 2.4370 2.3200 C.3 1 <0> -0.0798 13 H2 1.8809 1.5039 2.0387 H 1 <0> 0.0997 14 C12 1.8768 3.7459 1.5886 C.3 1 <0> -0.1015 15 C13 1.4093 3.5388 0.0903 C.3 1 <0> -0.0985 16 C14 2.2360 3.8665 4.2940 C.3 1 <0> -0.1347 17 C15 1.7965 1.3910 4.6212 C.3 1 <0> -0.1329 18 H3 2.2979 0.7313 -1.2817 H 1 <0> 0.0633 19 H4 3.3029 1.8609 -0.3424 H 1 <0> 0.0586 20 H5 2.5597 0.4549 0.4571 H 1 <0> 0.0604 21 H6 -0.9291 2.1528 0.0739 H 1 <0> 0.1321 22 H7 -0.9296 -0.4409 -0.2155 H 1 <0> 0.0578 23 H8 0.8251 -0.5313 -0.3550 H 1 <0> 0.0864 24 H9 -0.3474 -1.1157 2.0084 H 1 <0> 0.0602 25 H10 1.1195 -0.1169 2.0615 H 1 <0> 0.0728 26 H11 -2.2993 -0.3043 2.8228 H 1 <0> 0.0959 27 H12 -2.4905 1.4921 3.3085 H 1 <0> 0.0956 28 H13 -0.3570 3.9767 3.9232 H 1 <0> 0.0713 29 H14 -0.6454 2.3086 4.5606 H 1 <0> 0.0696 30 H15 1.4110 4.6560 2.0016 H 1 <0> 0.0667 31 H16 2.9704 3.8524 1.6466 H 1 <0> 0.0674 32 H17 0.4717 4.0679 -0.1175 H 1 <0> 0.0650 33 H18 2.1777 3.8664 -0.6202 H 1 <0> 0.0663 34 H19 2.2154 3.9391 5.3814 H 1 <0> 0.0514 35 H20 3.2656 3.7460 3.9573 H 1 <0> 0.0548 36 H21 1.8162 4.7746 3.8613 H 1 <0> 0.0566 37 H22 1.0775 0.6006 4.4057 H 1 <0> 0.0563 38 H23 2.7923 1.0694 4.3163 H 1 <0> 0.0533 39 H24 1.7945 1.6023 5.6906 H 1 <0> 0.0529 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 2 16 6 8 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 12 1 21 8 10 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 16 1 27 11 17 1 28 12 13 1 29 12 14 1 30 14 15 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE ZINC04655427 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14S,15R)-14,15-dihydroxyicosa-5,8,11-trienoic acid @ATOM 1 C1 -0.5864 1.8067 2.7910 C.3 1 <0> -0.1538 2 C2 -1.4166 2.0267 1.5247 C.3 1 <0> -0.1257 3 C3 -0.5586 1.7267 0.2939 C.3 1 <0> -0.1207 4 C4 -1.3888 1.9467 -0.9723 C.3 1 <0> -0.1166 5 C5 -0.5308 1.6467 -2.2031 C.3 1 <0> -0.1485 6 C6 -1.3610 1.8666 -3.4694 C.3 1 <0> 0.0752 7 H1 -2.2699 1.2673 -3.4166 H 1 <0> 0.0992 8 C7 -0.5444 1.4480 -4.6936 C.3 1 <0> 0.0832 9 H2 0.3645 2.0474 -4.7464 H 1 <0> 0.0965 10 C8 -1.3745 1.6680 -5.9599 C.3 1 <0> -0.1298 11 C9 -0.5295 1.3725 -7.1722 C.2 1 <0> -0.1569 12 C10 -0.9633 0.5401 -8.0860 C.2 1 <0> -0.1437 13 C11 -2.3697 0.0040 -8.0101 C.3 1 <0> -0.0829 14 C12 -3.0764 0.2612 -9.3161 C.2 1 <0> -0.1628 15 C13 -3.6682 -0.7235 -9.9455 C.2 1 <0> -0.1398 16 C14 -3.7845 -2.0753 -9.2897 C.3 1 <0> -0.0838 17 C15 -5.2266 -2.5127 -9.2926 C.2 1 <0> -0.1720 18 C16 -5.5556 -3.6815 -9.7844 C.2 1 <0> -0.1376 19 C17 -4.4815 -4.6597 -10.1851 C.3 1 <0> -0.1051 20 C18 -4.7335 -6.0034 -9.4981 C.3 1 <0> -0.0918 21 C19 -3.6430 -6.9966 -9.9049 C.3 1 <0> -0.1583 22 C20 -3.8912 -8.3201 -9.2282 C.2 1 <0> 0.4573 23 O1 -4.8425 -8.4551 -8.4957 O.co2 1 <0> -0.6421 24 O2 -0.1979 0.0659 -4.5853 O.3 1 <0> -0.5508 25 O3 -1.7074 3.2488 -3.5777 O.3 1 <0> -0.5541 26 H3 -0.2474 0.7715 2.8279 H 1 <0> 0.0538 27 H4 0.2772 2.4717 2.7793 H 1 <0> 0.0525 28 H5 -1.1977 2.0204 3.6678 H 1 <0> 0.0528 29 H6 -1.7556 3.0619 1.4878 H 1 <0> 0.0599 30 H7 -2.2802 1.3617 1.5364 H 1 <0> 0.0609 31 H8 -0.2196 0.6915 0.3309 H 1 <0> 0.0612 32 H9 0.3050 2.3917 0.2822 H 1 <0> 0.0592 33 H10 -2.2524 1.2817 -0.9606 H 1 <0> 0.0605 34 H11 -1.7278 2.9819 -1.0093 H 1 <0> 0.0662 35 H12 0.3328 2.3116 -2.2148 H 1 <0> 0.0635 36 H13 -0.1918 0.6114 -2.1662 H 1 <0> 0.0804 37 H14 -2.2381 1.0030 -5.9482 H 1 <0> 0.0806 38 H15 -1.7135 2.7032 -5.9968 H 1 <0> 0.0852 39 H16 0.4338 1.8471 -7.2876 H 1 <0> 0.1062 40 H17 -0.3131 0.2381 -8.8937 H 1 <0> 0.1090 41 H18 -2.3398 -1.0685 -7.8182 H 1 <0> 0.0867 42 H19 -2.9056 0.5028 -7.2026 H 1 <0> 0.0794 43 H20 -3.0949 1.2573 -9.7330 H 1 <0> 0.1065 44 H21 -4.0728 -0.5665 -10.9345 H 1 <0> 0.1085 45 H22 -3.1841 -2.7993 -9.8406 H 1 <0> 0.0874 46 H23 -3.4258 -2.0128 -8.2623 H 1 <0> 0.0803 47 H24 -5.9889 -1.8627 -8.8892 H 1 <0> 0.1046 48 H25 -6.5965 -3.9440 -9.9027 H 1 <0> 0.1078 49 H26 -4.4990 -4.7957 -11.2665 H 1 <0> 0.0658 50 H27 -3.5078 -4.2741 -9.8831 H 1 <0> 0.0713 51 H28 -4.7160 -5.8675 -8.4167 H 1 <0> 0.0602 52 H29 -5.7072 -6.3890 -9.8002 H 1 <0> 0.0600 53 H30 -3.6605 -7.1325 -10.9863 H 1 <0> 0.0621 54 H31 -2.6693 -6.6110 -9.6029 H 1 <0> 0.0619 55 H32 -0.9596 -0.5276 -4.5338 H 1 <0> 0.3765 56 H33 -0.9457 3.8423 -3.6292 H 1 <0> 0.3739 57 O4 -3.0553 -9.3489 -9.4393 O.co2 1 <0> -0.7791 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 25 1 20 8 9 1 21 8 10 1 22 8 24 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 2 27 11 39 1 28 12 13 1 29 12 40 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC01532906 41 40 0 0 0 SMALL USER_CHARGES 6-(6-aminohexanoylamino)hexanoic acid @ATOM 1 C1 8.9321 11.2379 -0.0229 C.3 1 <0> -0.1193 2 C2 7.4710 10.7841 -0.0114 C.3 1 <0> -0.1057 3 C3 7.4116 9.2553 -0.0190 C.3 1 <0> -0.1430 4 C4 5.9724 8.8084 -0.0077 C.2 1 <0> 0.5065 5 O1 5.0819 9.6316 0.0053 O.2 1 <0> -0.5457 6 N1 5.6750 7.4939 -0.0119 N.am 1 <0> -0.7274 7 C5 4.2759 7.0594 -0.0009 C.3 1 <0> 0.1159 8 C6 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1306 9 C7 2.7554 5.0768 0.0030 C.3 1 <0> -0.1171 10 C8 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0975 11 C9 1.2350 3.0943 0.0069 C.3 1 <0> -0.1591 12 C10 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4563 13 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6433 14 C11 8.9914 12.7667 -0.0152 C.3 1 <0> -0.1535 15 C12 10.4526 13.2204 -0.0267 C.3 1 <0> -0.0053 16 H1 9.4399 10.8501 0.8602 H 1 <0> 0.0753 17 H2 9.4229 10.8597 -0.9196 H 1 <0> 0.0752 18 H3 6.9631 11.1719 -0.8945 H 1 <0> 0.0743 19 H4 6.9801 11.1623 0.8854 H 1 <0> 0.0744 20 H5 7.9194 8.8676 0.8641 H 1 <0> 0.0947 21 H6 7.9024 8.8771 -0.9158 H 1 <0> 0.0947 22 H7 6.3872 6.8354 -0.0222 H 1 <0> 0.4021 23 H8 3.7681 7.4471 -0.8840 H 1 <0> 0.0686 24 H9 3.7851 7.4376 0.8959 H 1 <0> 0.0686 25 H10 4.7244 5.1428 0.8746 H 1 <0> 0.0690 26 H11 4.7074 5.1524 -0.9053 H 1 <0> 0.0690 27 H12 2.2476 5.4646 -0.8801 H 1 <0> 0.0612 28 H13 2.2646 5.4550 0.8998 H 1 <0> 0.0612 29 H14 3.2039 3.1603 0.8785 H 1 <0> 0.0602 30 H15 3.1869 3.1698 -0.9014 H 1 <0> 0.0602 31 H16 0.7272 3.4820 -0.8762 H 1 <0> 0.0625 32 H17 0.7441 3.4725 0.9036 H 1 <0> 0.0625 33 H18 8.4836 13.1544 -0.8983 H 1 <0> 0.0885 34 H19 8.5006 13.1449 0.8815 H 1 <0> 0.0888 35 H20 10.9604 12.8327 0.8564 H 1 <0> 0.1343 36 H21 10.9434 12.8422 -0.9235 H 1 <0> 0.1314 37 H22 10.0053 15.0658 0.7688 H 1 <0> 0.4372 38 H23 11.4648 15.0131 -0.0268 H 1 <0> 0.4390 39 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7760 40 N2 10.4978 14.6932 -0.0413 N.4 1 <0> -0.6476 41 H24 10.0442 15.0363 -0.8961 H 1 <0> 0.4395 @BOND 1 1 2 1 2 1 14 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 22 1 15 7 8 1 16 7 23 1 17 7 24 1 18 8 9 1 19 8 25 1 20 8 26 1 21 9 10 1 22 9 27 1 23 9 28 1 24 10 11 1 25 10 29 1 26 10 30 1 27 11 12 1 28 11 31 1 29 11 32 1 30 12 13 2 31 12 39 1 32 14 15 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 15 40 1 38 37 40 1 39 38 40 1 40 40 41 1 @MOLECULE ZINC12493522 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3108 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1964 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5242 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6893 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.4992 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6589 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4299 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5552 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5328 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3015 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1264 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0359 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0879 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0509 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0929 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0900 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.1003 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3238 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1421 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7609 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2802 22 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.1157 23 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1265 24 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0903 25 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.2107 26 O8 9.9322 1.6406 -6.4355 O.2 1 <0> -1.1920 27 O9 8.0730 0.3055 -7.5782 O.3 1 <0> -1.2034 28 O10 8.0086 2.8630 -7.5977 O.3 1 <0> -1.2035 29 O11 6.6472 2.7789 1.4397 O.3 1 <0> -0.5334 30 O12 4.2230 2.8660 2.2235 O.3 1 <0> -0.5454 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1707 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1799 33 H8 7.8078 1.3841 -1.0728 H 1 <0> 0.0725 34 H9 6.5681 0.1429 -1.3740 H 1 <0> 0.0587 35 H10 6.6849 2.6869 2.4016 H 1 <0> 0.3698 36 H11 4.7042 2.7287 3.0509 H 1 <0> 0.3797 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 29 35 1 37 30 36 1 @MOLECULE ZINC01531529 39 38 0 0 0 SMALL USER_CHARGES 3,7,11-trimethyldodeca-1,3,6,10-tetraene @ATOM 1 C1 -3.2575 -3.7317 -3.4908 C.3 1 <0> -0.1215 2 C2 -2.1735 -2.8039 -3.9756 C.2 1 <0> -0.1331 3 C3 -1.8141 -1.7780 -3.2445 C.2 1 <0> -0.1678 4 C4 -2.5581 -1.4615 -1.9727 C.3 1 <0> -0.0896 5 C5 -1.5957 -1.5402 -0.7859 C.3 1 <0> -0.0780 6 C6 -2.3397 -1.2237 0.4859 C.2 1 <0> -0.1255 7 C7 -2.8271 -2.1942 1.2184 C.2 1 <0> -0.1559 8 C8 -3.4319 -1.8912 2.5650 C.3 1 <0> -0.0733 9 C9 -4.8846 -2.2922 2.5650 C.2 1 <0> -0.1382 10 C10 -5.3448 -3.1220 3.4951 C.2 1 <0> -0.1107 11 C11 -4.4529 -3.5479 4.6328 C.3 1 <0> -0.1225 12 C12 -6.7249 -3.6250 3.4144 C.2 1 <0> -0.1222 13 C13 -7.1851 -4.4548 4.3445 C.2 1 <0> -0.1853 14 C14 -2.5229 0.2092 0.9150 C.3 1 <0> -0.1236 15 C15 -1.5028 -3.0562 -5.3013 C.3 1 <0> -0.1184 16 H1 -4.2324 -3.3155 -3.7448 H 1 <0> 0.0654 17 H2 -3.1427 -4.7051 -3.9677 H 1 <0> 0.0608 18 H3 -3.1816 -3.8456 -2.4095 H 1 <0> 0.0670 19 H4 -0.9847 -1.1590 -3.5532 H 1 <0> 0.1077 20 H5 -3.3647 -2.1816 -1.8349 H 1 <0> 0.0726 21 H6 -2.9752 -0.4565 -2.0363 H 1 <0> 0.0706 22 H7 -0.7891 -0.8201 -0.9238 H 1 <0> 0.0699 23 H8 -1.1787 -2.5452 -0.7223 H 1 <0> 0.0673 24 H9 -2.7956 -3.2116 0.8572 H 1 <0> 0.1078 25 H10 -2.9009 -2.4497 3.3358 H 1 <0> 0.0815 26 H11 -3.3497 -0.8234 2.7682 H 1 <0> 0.0823 27 H12 -5.5516 -1.9050 1.8090 H 1 <0> 0.1104 28 H13 -3.7950 -2.7232 4.9070 H 1 <0> 0.0680 29 H14 -5.0656 -3.8247 5.4907 H 1 <0> 0.0657 30 H15 -3.8531 -4.4038 4.3234 H 1 <0> 0.0671 31 H16 -7.3641 -3.3197 2.5991 H 1 <0> 0.1126 32 H17 -6.5459 -4.7600 5.1598 H 1 <0> 0.1021 33 H18 -8.1983 -4.8240 4.2852 H 1 <0> 0.1009 34 H19 -1.6753 0.5162 1.5278 H 1 <0> 0.0659 35 H20 -2.5840 0.8475 0.0335 H 1 <0> 0.0629 36 H21 -3.4418 0.3004 1.4940 H 1 <0> 0.0676 37 H22 -0.7516 -2.2871 -5.4807 H 1 <0> 0.0601 38 H23 -1.0239 -4.0353 -5.2857 H 1 <0> 0.0639 39 H24 -2.2479 -3.0288 -6.0965 H 1 <0> 0.0657 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 15 1 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 7 2 16 6 14 1 17 7 8 1 18 7 24 1 19 8 9 1 20 8 25 1 21 8 26 1 22 9 10 2 23 9 27 1 24 10 11 1 25 10 12 1 26 11 28 1 27 11 29 1 28 11 30 1 29 12 13 2 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 @MOLECULE ZINC04655426 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosa-5,8,11-trienoic acid @ATOM 1 C1 0.2319 1.5313 -9.0026 C.3 1 <0> -0.1539 2 C2 0.8263 0.9253 -7.7297 C.3 1 <0> -0.1256 3 C3 0.0605 1.4452 -6.5114 C.3 1 <0> -0.1209 4 C4 0.6550 0.8391 -5.2386 C.3 1 <0> -0.1169 5 C5 -0.1109 1.3591 -4.0203 C.3 1 <0> -0.1461 6 C6 0.4836 0.7530 -2.7475 C.3 1 <0> 0.0738 7 H1 1.5527 0.9621 -2.7105 H 1 <0> 0.1039 8 C7 -0.1988 1.3670 -1.5234 C.3 1 <0> 0.0802 9 H2 0.0346 2.4305 -1.4726 H 1 <0> 0.1035 10 C8 0.3058 0.6731 -0.2566 C.3 1 <0> -0.1275 11 C9 -0.2719 1.3578 0.9552 C.2 1 <0> -0.1585 12 C10 -0.8921 0.6556 1.8708 C.2 1 <0> -0.1426 13 C11 -0.8880 -0.8496 1.7974 C.3 1 <0> -0.0832 14 C12 -0.3929 -1.4148 3.1037 C.2 1 <0> -0.1626 15 C13 -1.0989 -2.3196 3.7354 C.2 1 <0> -0.1401 16 C14 -2.3197 -2.9142 3.0819 C.3 1 <0> -0.0835 17 C15 -2.2105 -4.4173 3.0871 C.2 1 <0> -0.1717 18 C16 -3.1828 -5.1429 3.5812 C.2 1 <0> -0.1379 19 C17 -4.4809 -4.4908 3.9823 C.3 1 <0> -0.1050 20 C18 -5.6454 -5.2092 3.2977 C.3 1 <0> -0.0918 21 C19 -6.9633 -4.5472 3.7049 C.3 1 <0> -0.1583 22 C20 -8.1103 -5.2548 3.0306 C.2 1 <0> 0.4573 23 O1 -7.8958 -6.1924 2.2994 O.co2 1 <0> -0.6421 24 O2 -1.6133 1.1942 -1.6300 O.3 1 <0> -0.5516 25 O3 0.2746 -0.6606 -2.7504 O.3 1 <0> -0.5552 26 H3 -0.8173 1.2473 -9.0845 H 1 <0> 0.0538 27 H4 0.3119 2.6175 -8.9595 H 1 <0> 0.0526 28 H5 0.7774 1.1609 -9.8704 H 1 <0> 0.0527 29 H6 1.8755 1.2093 -7.6477 H 1 <0> 0.0594 30 H7 0.7463 -0.1609 -7.7727 H 1 <0> 0.0611 31 H8 -0.9886 1.1612 -6.5934 H 1 <0> 0.0613 32 H9 0.1406 2.5314 -6.4684 H 1 <0> 0.0592 33 H10 1.7041 1.1232 -5.1566 H 1 <0> 0.0585 34 H11 0.5749 -0.2471 -5.2816 H 1 <0> 0.0679 35 H12 -1.1600 1.0750 -4.1023 H 1 <0> 0.0725 36 H13 -0.0308 2.4453 -3.9773 H 1 <0> 0.0701 37 H14 -0.0050 -0.3717 -0.2663 H 1 <0> 0.0880 38 H15 1.3938 0.7282 -0.2209 H 1 <0> 0.0769 39 H16 -0.1745 2.4274 1.0688 H 1 <0> 0.1062 40 H17 -1.4065 1.1555 2.6783 H 1 <0> 0.1087 41 H18 -1.9000 -1.2069 1.6072 H 1 <0> 0.0865 42 H19 -0.2310 -1.1721 0.9897 H 1 <0> 0.0811 43 H20 0.5440 -1.0740 3.5191 H 1 <0> 0.1061 44 H21 -0.8061 -2.6393 4.7246 H 1 <0> 0.1083 45 H22 -3.2103 -2.6127 3.6333 H 1 <0> 0.0871 46 H23 -2.3912 -2.5587 2.0540 H 1 <0> 0.0804 47 H24 -1.3306 -4.8962 2.6835 H 1 <0> 0.1047 48 H25 -3.0542 -6.2085 3.7010 H 1 <0> 0.1077 49 H26 -4.6003 -4.5541 5.0639 H 1 <0> 0.0656 50 H27 -4.4707 -3.4441 3.6785 H 1 <0> 0.0712 51 H28 -5.5260 -5.1459 2.2161 H 1 <0> 0.0602 52 H29 -5.6556 -6.2560 3.6015 H 1 <0> 0.0599 53 H30 -7.0827 -4.6105 4.7865 H 1 <0> 0.0621 54 H31 -6.9531 -3.5004 3.4011 H 1 <0> 0.0618 55 H32 -1.8940 0.2702 -1.6797 H 1 <0> 0.3713 56 H33 -0.6563 -0.9205 -2.7823 H 1 <0> 0.3722 57 O4 -9.3704 -4.8434 3.2424 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 25 1 20 8 9 1 21 8 10 1 22 8 24 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 2 27 11 39 1 28 12 13 1 29 12 40 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC01531533 39 38 0 0 0 SMALL USER_CHARGES 7,11-dimethyl-3-methylene-dodeca-1,6,10-triene @ATOM 1 C1 -3.7272 1.0618 3.2572 C.3 1 <0> -0.1189 2 C2 -3.6729 2.5108 2.8467 C.2 1 <0> -0.1330 3 C3 -2.6121 2.9797 2.2376 C.2 1 <0> -0.1689 4 C4 -1.4462 2.0701 1.9474 C.3 1 <0> -0.0877 5 C5 -1.1245 2.1146 0.4522 C.3 1 <0> -0.0778 6 C6 0.0414 1.2050 0.1620 C.2 1 <0> -0.1251 7 C7 -0.1705 -0.0240 -0.2390 C.2 1 <0> -0.1644 8 C8 0.9884 -0.8884 -0.6639 C.3 1 <0> -0.0897 9 C9 1.0344 -2.1446 0.2084 C.3 1 <0> -0.0812 10 C10 2.1934 -3.0091 -0.2165 C.2 1 <0> -0.1008 11 C11 3.3593 -2.9138 0.4136 C.2 1 <0> -0.1784 12 C12 2.0339 -3.9585 -1.3290 C.2 1 <0> -0.1266 13 C13 0.8680 -4.0538 -1.9591 C.2 1 <0> -0.1800 14 C14 1.4512 1.7112 0.3270 C.3 1 <0> -0.1216 15 C15 -4.8389 3.4203 3.1370 C.3 1 <0> -0.1187 16 H1 -2.9113 0.8490 3.9479 H 1 <0> 0.0656 17 H2 -4.6798 0.8581 3.7463 H 1 <0> 0.0596 18 H3 -3.6298 0.4301 2.3742 H 1 <0> 0.0656 19 H4 -2.5732 4.0181 1.9435 H 1 <0> 0.1076 20 H5 -1.7011 1.0499 2.2340 H 1 <0> 0.0714 21 H6 -0.5770 2.4009 2.5160 H 1 <0> 0.0699 22 H7 -0.8696 3.1348 0.1656 H 1 <0> 0.0695 23 H8 -1.9937 1.7838 -0.1164 H 1 <0> 0.0672 24 H9 -1.1759 -0.4177 -0.2650 H 1 <0> 0.1073 25 H10 0.8640 -1.1755 -1.7080 H 1 <0> 0.0723 26 H11 1.9184 -0.3317 -0.5484 H 1 <0> 0.0738 27 H12 1.1589 -1.8576 1.2525 H 1 <0> 0.0703 28 H13 0.1045 -2.7013 0.0930 H 1 <0> 0.0712 29 H14 4.1899 -3.5333 0.1091 H 1 <0> 0.0998 30 H15 3.4764 -2.2168 1.2302 H 1 <0> 0.1010 31 H16 2.8645 -4.5780 -1.6335 H 1 <0> 0.1135 32 H17 0.0374 -3.4343 -1.6545 H 1 <0> 0.1023 33 H18 0.7509 -4.7507 -2.7757 H 1 <0> 0.1010 34 H19 1.8241 2.0675 -0.6333 H 1 <0> 0.0656 35 H20 1.4616 2.5295 1.0470 H 1 <0> 0.0615 36 H21 2.0878 0.9027 0.6866 H 1 <0> 0.0667 37 H22 -5.5348 3.3978 2.2984 H 1 <0> 0.0663 38 H23 -5.3471 3.0825 4.0401 H 1 <0> 0.0624 39 H24 -4.4780 4.4385 3.2824 H 1 <0> 0.0615 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 15 1 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 7 2 16 6 14 1 17 7 8 1 18 7 24 1 19 8 9 1 20 8 25 1 21 8 26 1 22 9 10 1 23 9 27 1 24 9 28 1 25 10 11 2 26 10 12 1 27 11 29 1 28 11 30 1 29 12 13 2 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 @MOLECULE ZINC08219000 64 63 0 0 0 SMALL USER_CHARGES [(2R)-2-hydroxy-3-phosphonooxy-propyl] hexadecanoate @ATOM 1 C1 -8.8641 17.8573 0.1412 C.3 1 <0> -0.1550 2 C2 -7.5289 17.1104 0.1308 C.3 1 <0> -0.1268 3 C3 -7.7880 15.6025 0.1238 C.3 1 <0> -0.1217 4 C4 -6.4528 14.8556 0.1134 C.3 1 <0> -0.1217 5 C5 -6.7119 13.3477 0.1064 C.3 1 <0> -0.1210 6 C6 -5.3767 12.6008 0.0960 C.3 1 <0> -0.1212 7 C7 -5.6358 11.0929 0.0891 C.3 1 <0> -0.1208 8 C8 -4.3005 10.3460 0.0787 C.3 1 <0> -0.1213 9 C9 -4.5597 8.8381 0.0717 C.3 1 <0> -0.1206 10 C10 -3.2244 8.0912 0.0613 C.3 1 <0> -0.1215 11 C11 -3.4836 6.5833 0.0544 C.3 1 <0> -0.1202 12 C12 -2.1483 5.8364 0.0440 C.3 1 <0> -0.1210 13 C13 -2.4074 4.3285 0.0370 C.3 1 <0> -0.1196 14 C14 -1.0722 3.5816 0.0266 C.3 1 <0> -0.1102 15 C15 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1151 16 C16 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4543 17 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.5165 18 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3462 19 C17 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0779 20 C18 1.1247 -2.1650 -0.0203 C.3 1 <0> 0.1157 21 H1 0.4534 -2.4907 0.7880 H 1 <0> 0.0631 22 C19 2.4929 -2.8410 0.0887 C.3 1 <0> 0.1041 23 O3 2.3181 -4.2549 0.1999 O.3 1 <0> -0.7576 24 P1 3.5500 -5.2829 0.3331 P.3 1 <0> 2.1319 25 O4 4.3981 -4.8906 1.4808 O.2 1 <0> -1.1646 26 O5 2.9837 -6.7715 0.5683 O.3 1 <0> -1.1778 27 O6 4.4257 -5.2490 -1.0175 O.3 1 <0> -1.1984 28 O7 0.4916 -2.5645 -1.2375 O.3 1 <0> -0.6025 29 H2 -8.6778 18.9414 0.1462 H 1 <0> 0.0528 30 H3 -9.4330 17.5788 1.0406 H 1 <0> 0.0535 31 H4 -9.4415 17.5886 -0.7557 H 1 <0> 0.0535 32 H5 -6.9600 17.3889 -0.7686 H 1 <0> 0.0605 33 H6 -6.9515 17.3790 1.0277 H 1 <0> 0.0605 34 H7 -8.3569 15.3241 1.0232 H 1 <0> 0.0607 35 H8 -8.3654 15.3338 -0.7731 H 1 <0> 0.0607 36 H9 -5.8839 15.1341 -0.7860 H 1 <0> 0.0607 37 H10 -5.8754 15.1242 1.0103 H 1 <0> 0.0607 38 H11 -7.2808 13.0693 1.0058 H 1 <0> 0.0605 39 H12 -7.2893 13.0790 -0.7905 H 1 <0> 0.0605 40 H13 -4.8078 12.8792 -0.8034 H 1 <0> 0.0605 41 H14 -4.7992 12.8695 0.9928 H 1 <0> 0.0605 42 H15 -6.2047 10.8145 0.9885 H 1 <0> 0.0603 43 H16 -6.2133 10.8242 -0.8077 H 1 <0> 0.0603 44 H17 -3.7316 10.6245 -0.8207 H 1 <0> 0.0605 45 H18 -3.7231 10.6147 0.9756 H 1 <0> 0.0605 46 H19 -5.1286 8.5597 0.9711 H 1 <0> 0.0603 47 H20 -5.1371 8.5695 -0.8252 H 1 <0> 0.0603 48 H21 -2.6556 8.3696 -0.8381 H 1 <0> 0.0607 49 H22 -2.6469 8.3599 0.9581 H 1 <0> 0.0608 50 H23 -4.0525 6.3049 0.9538 H 1 <0> 0.0607 51 H24 -4.0611 6.3146 -0.8424 H 1 <0> 0.0607 52 H25 -1.5794 6.1149 -0.8554 H 1 <0> 0.0625 53 H26 -1.5709 6.1051 0.9409 H 1 <0> 0.0624 54 H27 -2.9763 4.0501 0.9364 H 1 <0> 0.0638 55 H28 -2.9848 4.0598 -0.8599 H 1 <0> 0.0639 56 H29 -0.5033 3.8601 -0.8728 H 1 <0> 0.0718 57 H30 -0.4948 3.8502 0.9235 H 1 <0> 0.0717 58 H31 -1.9002 1.7954 0.9189 H 1 <0> 0.1038 59 H32 -1.9087 1.8051 -0.8773 H 1 <0> 0.1046 60 H33 1.8540 -0.3376 -0.9157 H 1 <0> 0.0805 61 H34 1.8713 -0.3472 0.8804 H 1 <0> 0.0879 62 H35 3.0864 -2.6144 -0.8093 H 1 <0> 0.0465 63 H36 3.0176 -2.4652 0.9794 H 1 <0> 0.0427 64 H37 0.2783 -3.6275 -1.4234 H 1 <0> 0.4216 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 9 46 1 28 9 47 1 29 10 11 1 30 10 48 1 31 10 49 1 32 11 12 1 33 11 50 1 34 11 51 1 35 12 13 1 36 12 52 1 37 12 53 1 38 13 14 1 39 13 54 1 40 13 55 1 41 14 15 1 42 14 56 1 43 14 57 1 44 15 16 1 45 15 58 1 46 15 59 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 60 1 52 19 61 1 53 20 21 1 54 20 22 1 55 20 28 1 56 22 23 1 57 22 62 1 58 22 63 1 59 23 24 1 60 24 25 2 61 24 26 1 62 24 27 1 63 28 64 1 @MOLECULE ZINC00597013 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0208 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2950 3 C2 0.6051 -0.6064 -1.0545 C.ar 1 <0> 0.1532 4 C3 1.1721 0.1632 -2.0609 C.ar 1 <0> -0.1821 5 C4 1.7866 -0.4410 -3.1387 C.ar 1 <0> -0.0371 6 C5 1.8416 -1.8340 -3.2219 C.ar 1 <0> -0.2044 7 C6 1.2663 -2.6106 -2.2012 C.ar 1 <0> -0.1044 8 C7 0.6597 -1.9984 -1.1254 C.ar 1 <0> 0.0877 9 O2 0.1088 -2.7516 -0.1361 O.3 1 <0> -0.3011 10 C8 0.2013 -4.1710 -0.2735 C.3 1 <0> 0.0231 11 C9 2.5389 -2.2531 -4.4456 C.2 1 <0> 0.4182 12 O3 2.7420 -3.3976 -4.7923 O.2 1 <0> -0.4477 13 C10 2.9584 -1.0129 -5.1966 C.3 1 <0> -0.1391 14 H1 4.0434 -0.9806 -5.2959 H 1 <0> 0.1138 15 C11 2.4673 0.1645 -4.3432 C.3 1 <0> -0.0780 16 C12 2.2994 -0.9808 -6.5770 C.3 1 <0> -0.0982 17 C13 2.8476 -2.1260 -7.4307 C.3 1 <0> -0.1155 18 C14 4.3380 -1.8972 -7.6982 C.3 1 <0> -0.1415 19 C15 4.8612 -3.0029 -8.6175 C.3 1 <0> -0.0066 20 N1 4.1252 -2.9777 -9.8872 N.4 1 <0> -0.3801 21 C16 2.7066 -3.2675 -9.6464 C.3 1 <0> -0.0118 22 C17 2.1004 -2.1720 -8.7666 C.3 1 <0> -0.1383 23 C18 4.6828 -3.9891 -10.7949 C.3 1 <0> 0.0438 24 C19 4.0113 -3.8820 -12.1398 C.ar 1 <0> -0.1605 25 C20 2.8641 -4.6083 -12.3993 C.ar 1 <0> -0.0978 26 C21 2.2481 -4.5101 -13.6329 C.ar 1 <0> -0.1135 27 C22 2.7790 -3.6851 -14.6068 C.ar 1 <0> -0.0847 28 C23 3.9256 -2.9580 -14.3470 C.ar 1 <0> -0.1130 29 C24 4.5392 -3.0530 -13.1119 C.ar 1 <0> -0.0942 30 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0608 31 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0604 32 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1088 33 H5 1.1317 1.2407 -2.0004 H 1 <0> 0.1449 34 H6 1.3038 -3.6885 -2.2575 H 1 <0> 0.1426 35 H7 -0.2763 -4.6506 0.5809 H 1 <0> 0.1075 36 H8 -0.2996 -4.4806 -1.1908 H 1 <0> 0.0566 37 H9 1.2502 -4.4644 -0.3155 H 1 <0> 0.0572 38 H10 1.7583 0.7678 -4.9101 H 1 <0> 0.0961 39 H11 3.3123 0.7764 -4.0277 H 1 <0> 0.0964 40 H12 1.2208 -1.0934 -6.4674 H 1 <0> 0.0800 41 H13 2.5179 -0.0293 -7.0618 H 1 <0> 0.0849 42 H14 2.7114 -3.0706 -6.9042 H 1 <0> 0.1081 43 H15 4.4772 -0.9286 -8.1782 H 1 <0> 0.0886 44 H16 4.8846 -1.9188 -6.7553 H 1 <0> 0.1118 45 H17 5.9222 -2.8432 -8.8098 H 1 <0> 0.1305 46 H18 4.7218 -3.9711 -8.1364 H 1 <0> 0.1303 47 H19 2.1768 -3.3031 -10.5983 H 1 <0> 0.1310 48 H20 2.6131 -4.2300 -9.1434 H 1 <0> 0.1282 49 H21 1.0476 -2.3899 -8.5875 H 1 <0> 0.1106 50 H22 2.1932 -1.2090 -9.2688 H 1 <0> 0.0874 51 H23 5.7540 -3.8234 -10.9095 H 1 <0> 0.1365 52 H24 4.5111 -4.9828 -10.3812 H 1 <0> 0.1348 53 H25 2.4494 -5.2529 -11.6384 H 1 <0> 0.1308 54 H26 1.3522 -5.0781 -13.8359 H 1 <0> 0.1360 55 H27 2.2981 -3.6088 -15.5708 H 1 <0> 0.1358 56 H28 4.3405 -2.3138 -15.1080 H 1 <0> 0.1360 57 H29 5.4329 -2.4822 -12.9076 H 1 <0> 0.1309 58 H30 4.2142 -2.0651 -10.3083 H 1 <0> 0.4207 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 15 1 11 5 6 ar 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 34 1 16 8 9 1 17 9 10 1 18 10 35 1 19 10 36 1 20 10 37 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 15 1 25 13 16 1 26 15 38 1 27 15 39 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 22 1 32 17 18 1 33 17 42 1 34 18 19 1 35 18 43 1 36 18 44 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 1 41 20 23 1 42 20 58 1 43 21 22 1 44 21 47 1 45 21 48 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 29 ar 52 24 25 ar 53 25 26 ar 54 25 53 1 55 26 27 ar 56 26 54 1 57 27 28 ar 58 27 55 1 59 28 29 ar 60 28 56 1 61 29 57 1 @MOLECULE ZINC05650471 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1522 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0602 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3567 4 C3 0.7755 -1.7935 -1.3341 C.2 1 <0> 0.4519 5 O2 0.3143 -2.5404 -0.5039 O.2 1 <0> -0.4718 6 C4 1.4679 -2.3535 -2.5498 C.3 1 <0> -0.1686 7 C5 1.4496 -3.8591 -2.4894 C.2 1 <0> 0.3456 8 O3 0.9280 -4.4197 -1.5556 O.2 1 <0> -0.4146 9 C6 2.0821 -4.6653 -3.5944 C.3 1 <0> -0.1978 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0670 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0670 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0805 13 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0679 14 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0679 15 H6 0.9501 -2.0196 -3.4490 H 1 <0> 0.1385 16 H7 2.4999 -2.0034 -2.5737 H 1 <0> 0.1386 17 H8 3.1294 -4.8504 -3.3555 H 1 <0> 0.0989 18 H9 1.5590 -5.6163 -3.6956 H 1 <0> 0.0899 19 H10 2.0154 -4.1125 -4.5315 H 1 <0> 0.0878 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 15 1 13 6 16 1 14 7 8 2 15 7 9 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE ZINC04655425 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosa-5,8,11-trienoic acid @ATOM 1 C1 0.0793 1.5725 -4.0074 C.3 1 <0> -0.1537 2 C2 0.5982 0.8565 -2.7588 C.3 1 <0> -0.1259 3 C3 0.0269 1.5307 -1.5098 C.3 1 <0> -0.1204 4 C4 0.5458 0.8147 -0.2612 C.3 1 <0> -0.1176 5 C5 -0.0255 1.4889 0.9878 C.3 1 <0> -0.1453 6 C6 0.4934 0.7730 2.2364 C.3 1 <0> 0.0731 7 H1 0.2586 -0.2894 2.1700 H 1 <0> 0.1070 8 C7 -0.1740 1.3661 3.4788 C.3 1 <0> 0.0801 9 H2 -1.2436 1.1584 3.4509 H 1 <0> 0.1074 10 C8 0.4350 0.7378 4.7339 C.3 1 <0> -0.1259 11 C9 -0.3047 1.2297 5.9513 C.2 1 <0> -0.1611 12 C10 -0.7850 0.3717 6.8169 C.2 1 <0> -0.1455 13 C11 -0.4607 -1.0940 6.6844 C.3 1 <0> -0.0847 14 C12 0.1101 -1.6016 7.9835 C.2 1 <0> -0.1623 15 C13 -0.4035 -2.6630 8.5543 C.2 1 <0> -0.1398 16 C14 -1.4540 -3.4707 7.8365 C.3 1 <0> -0.0841 17 C15 -1.0286 -4.9155 7.7853 C.2 1 <0> -0.1718 18 C16 -1.8368 -5.8520 8.2166 C.2 1 <0> -0.1378 19 C17 -3.2531 -5.5075 8.5991 C.3 1 <0> -0.1050 20 C18 -4.2215 -6.4228 7.8473 C.3 1 <0> -0.0919 21 C19 -5.6595 -6.0731 8.2356 C.3 1 <0> -0.1582 22 C20 -6.6133 -6.9747 7.4951 C.2 1 <0> 0.4573 23 O1 -6.1867 -7.8112 6.7347 O.co2 1 <0> -0.6421 24 O2 0.0363 2.7794 3.5036 O.3 1 <0> -0.5544 25 O3 1.9092 0.9429 2.3291 O.3 1 <0> -0.5543 26 H3 -1.0092 1.5187 -4.0311 H 1 <0> 0.0536 27 H4 0.3910 2.6167 -3.9834 H 1 <0> 0.0524 28 H5 0.4863 1.0921 -4.8972 H 1 <0> 0.0528 29 H6 1.6866 0.9103 -2.7351 H 1 <0> 0.0600 30 H7 0.2864 -0.1877 -2.7828 H 1 <0> 0.0611 31 H8 -1.0615 1.4769 -1.5335 H 1 <0> 0.0606 32 H9 0.3386 2.5749 -1.4858 H 1 <0> 0.0594 33 H10 0.2340 -0.2295 -0.2852 H 1 <0> 0.0608 34 H11 1.6342 0.8685 -0.2375 H 1 <0> 0.0666 35 H12 0.2862 2.5331 1.0118 H 1 <0> 0.0704 36 H13 -1.1139 1.4351 0.9640 H 1 <0> 0.0720 37 H14 0.3535 -0.3474 4.6731 H 1 <0> 0.0870 38 H15 1.4853 1.0197 4.8084 H 1 <0> 0.0769 39 H16 -0.4387 2.2895 6.1102 H 1 <0> 0.1114 40 H17 -1.4135 0.7147 7.6255 H 1 <0> 0.1098 41 H18 -1.3692 -1.6471 6.4460 H 1 <0> 0.0867 42 H19 0.2696 -1.2340 5.8874 H 1 <0> 0.0809 43 H20 0.9426 -1.0904 8.4439 H 1 <0> 0.1066 44 H21 -0.0742 -2.9591 9.5393 H 1 <0> 0.1087 45 H22 -2.4015 -3.3896 8.3691 H 1 <0> 0.0874 46 H23 -1.5738 -3.0910 6.8218 H 1 <0> 0.0803 47 H24 -0.0575 -5.1790 7.3930 H 1 <0> 0.1048 48 H25 -1.4881 -6.8708 8.2981 H 1 <0> 0.1079 49 H26 -3.3831 -5.6444 9.6727 H 1 <0> 0.0658 50 H27 -3.4577 -4.4692 8.3379 H 1 <0> 0.0711 51 H28 -4.0915 -6.2858 6.7737 H 1 <0> 0.0601 52 H29 -4.0169 -7.4611 8.1085 H 1 <0> 0.0600 53 H30 -5.7894 -6.2100 9.3091 H 1 <0> 0.0622 54 H31 -5.8641 -5.0348 7.9744 H 1 <0> 0.0617 55 H32 0.9677 3.0381 3.5290 H 1 <0> 0.3683 56 H33 2.1913 1.8658 2.3914 H 1 <0> 0.3687 57 O4 -7.9367 -6.8485 7.6802 O.co2 1 <0> -0.7791 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 25 1 20 8 9 1 21 8 10 1 22 8 24 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 2 27 11 39 1 28 12 13 1 29 12 40 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC12495719 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14R,15S)-14,15-dihydroxyicosa-5,8,11-trienoic acid @ATOM 1 C1 -6.8375 5.1839 -6.7726 C.3 1 <0> -0.1538 2 C2 -5.9128 5.5683 -5.6159 C.3 1 <0> -0.1257 3 C3 -5.2123 4.3160 -5.0851 C.3 1 <0> -0.1208 4 C4 -4.2876 4.7005 -3.9283 C.3 1 <0> -0.1164 5 C5 -3.5870 3.4481 -3.3975 C.3 1 <0> -0.1491 6 C6 -2.6623 3.8326 -2.2408 C.3 1 <0> 0.0768 7 H1 -3.2334 4.3661 -1.4810 H 1 <0> 0.0970 8 C7 -2.0574 2.5673 -1.6293 C.3 1 <0> 0.0821 9 H2 -1.4863 2.0337 -2.3890 H 1 <0> 0.1001 10 C8 -1.1327 2.9517 -0.4725 C.3 1 <0> -0.1300 11 C9 -0.4427 1.7182 0.0503 C.2 1 <0> -0.1613 12 C10 0.8634 1.6896 0.1470 C.2 1 <0> -0.1452 13 C11 1.6655 2.9395 -0.1087 C.3 1 <0> -0.0846 14 C12 2.5636 3.2101 1.0708 C.2 1 <0> -0.1621 15 C13 3.8375 3.4504 0.8824 C.2 1 <0> -0.1401 16 C14 4.3789 3.5913 -0.5169 C.3 1 <0> -0.0841 17 C15 5.1087 4.9037 -0.6434 C.2 1 <0> -0.1712 18 C16 6.3389 4.9284 -1.0929 C.2 1 <0> -0.1383 19 C17 6.9640 3.6741 -1.6470 C.3 1 <0> -0.1048 20 C18 7.5193 3.9555 -3.0446 C.3 1 <0> -0.0919 21 C19 8.1540 2.6821 -3.6072 C.3 1 <0> -0.1582 22 C20 8.7009 2.9592 -4.9838 C.2 1 <0> 0.4572 23 O1 8.5941 4.0621 -5.4655 O.co2 1 <0> -0.6420 24 O2 -3.1048 1.7259 -1.1423 O.3 1 <0> -0.5537 25 O3 -1.6149 4.6739 -2.7277 O.3 1 <0> -0.5537 26 H3 -6.2509 4.7297 -7.5711 H 1 <0> 0.0537 27 H4 -7.5838 4.4720 -6.4199 H 1 <0> 0.0525 28 H5 -7.3366 6.0761 -7.1507 H 1 <0> 0.0528 29 H6 -6.4994 6.0226 -4.8173 H 1 <0> 0.0595 30 H7 -5.1665 6.2802 -5.9685 H 1 <0> 0.0613 31 H8 -4.6257 3.8618 -5.8836 H 1 <0> 0.0608 32 H9 -5.9586 3.6041 -4.7324 H 1 <0> 0.0595 33 H10 -4.8742 5.1547 -3.1298 H 1 <0> 0.0586 34 H11 -3.5413 5.4123 -4.2810 H 1 <0> 0.0680 35 H12 -3.0004 2.9939 -4.1961 H 1 <0> 0.0655 36 H13 -4.3333 2.7362 -3.0449 H 1 <0> 0.0781 37 H14 -1.7193 3.4059 0.3260 H 1 <0> 0.0698 38 H15 -0.3864 3.6636 -0.8252 H 1 <0> 0.0959 39 H16 -1.0247 0.8562 0.3411 H 1 <0> 0.1109 40 H17 1.3654 0.7702 0.4099 H 1 <0> 0.1094 41 H18 2.2722 2.8051 -1.0041 H 1 <0> 0.0866 42 H19 0.9892 3.7824 -0.2513 H 1 <0> 0.0832 43 H20 2.1571 3.2058 2.0713 H 1 <0> 0.1063 44 H21 4.4998 3.5477 1.7300 H 1 <0> 0.1084 45 H22 5.0667 2.7716 -0.7246 H 1 <0> 0.0871 46 H23 3.5549 3.5636 -1.2298 H 1 <0> 0.0807 47 H24 4.6175 5.8239 -0.3635 H 1 <0> 0.1048 48 H25 6.9052 5.8477 -1.0664 H 1 <0> 0.1078 49 H26 7.7739 3.3520 -0.9924 H 1 <0> 0.0656 50 H27 6.2108 2.8886 -1.7067 H 1 <0> 0.0711 51 H28 6.7095 4.2777 -3.6992 H 1 <0> 0.0602 52 H29 8.2726 4.7411 -2.9849 H 1 <0> 0.0600 53 H30 8.9638 2.3600 -2.9525 H 1 <0> 0.0621 54 H31 7.4007 1.8965 -3.6669 H 1 <0> 0.0617 55 H32 -3.6551 2.1369 -0.4616 H 1 <0> 0.3733 56 H33 -1.0646 4.2629 -3.4085 H 1 <0> 0.3778 57 O4 9.3068 1.9809 -5.6748 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 25 1 20 8 9 1 21 8 10 1 22 8 24 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 2 27 11 39 1 28 12 13 1 29 12 40 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC08234296 39 39 0 0 0 SMALL USER_CHARGES 2-methyl-6-(4-methyl-1-cyclohexa-2,4-dienyl)-hept-2-ene @ATOM 1 C1 -6.0898 2.7207 3.8863 C.3 1 <0> -0.1140 2 C2 -4.9644 3.6552 3.5244 C.2 1 <0> -0.1029 3 C3 -5.1631 4.6274 2.6409 C.2 1 <0> -0.1531 4 C4 -4.0401 5.5632 2.2798 C.3 1 <0> -0.0907 5 C5 -2.7106 4.8097 2.2916 C.3 1 <0> -0.0546 6 H1 -1.8909 5.5233 2.2085 H 1 <0> 0.0792 7 C6 -2.5715 4.0355 3.5756 C.2 1 <0> -0.1390 8 C7 -3.6411 3.4939 4.1481 C.2 1 <0> -0.1252 9 C8 -2.6643 3.8423 1.1072 C.3 1 <0> -0.0802 10 H2 -3.4817 3.1262 1.1908 H 1 <0> 0.0720 11 C9 -2.8055 4.6274 -0.1984 C.3 1 <0> -0.1528 12 C10 -1.3292 3.0950 1.1111 C.3 1 <0> -0.1082 13 C11 -1.3319 2.0402 0.0028 C.3 1 <0> -0.0951 14 C12 -0.0169 1.3042 0.0066 C.2 1 <0> -0.1661 15 C13 0.0020 -0.0026 0.0966 C.2 1 <0> -0.1357 16 C14 1.3058 -0.7477 -0.0290 C.3 1 <0> -0.1182 17 C15 -1.2801 -0.7607 0.3259 C.3 1 <0> -0.1180 18 H3 -5.7382 1.9955 4.6202 H 1 <0> 0.0616 19 H4 -6.9160 3.2931 4.3082 H 1 <0> 0.0652 20 H5 -6.4294 2.1976 2.9924 H 1 <0> 0.0652 21 H6 -6.1327 4.7467 2.1804 H 1 <0> 0.1121 22 H7 -4.0010 6.3778 3.0030 H 1 <0> 0.0726 23 H8 -4.2155 5.9723 1.2848 H 1 <0> 0.0801 24 H9 -1.5996 3.9197 4.0321 H 1 <0> 0.1136 25 H10 -3.5400 2.9374 5.0682 H 1 <0> 0.1141 26 H11 -2.7725 3.9382 -1.0422 H 1 <0> 0.0573 27 H12 -3.7566 5.1598 -0.2011 H 1 <0> 0.0576 28 H13 -1.9880 5.3435 -0.2820 H 1 <0> 0.0545 29 H14 -1.1883 2.6079 2.0759 H 1 <0> 0.0633 30 H15 -0.5170 3.8012 0.9386 H 1 <0> 0.0607 31 H16 -1.4728 2.5274 -0.9621 H 1 <0> 0.0719 32 H17 -2.1441 1.3340 0.1753 H 1 <0> 0.0690 33 H18 0.9097 1.8537 -0.0694 H 1 <0> 0.1063 34 H19 1.7593 -0.8554 0.9563 H 1 <0> 0.0647 35 H20 1.1209 -1.7345 -0.4537 H 1 <0> 0.0626 36 H21 1.9804 -0.1923 -0.6807 H 1 <0> 0.0612 37 H22 -1.9369 -0.6323 -0.5344 H 1 <0> 0.0647 38 H23 -1.0574 -1.8195 0.4582 H 1 <0> 0.0589 39 H24 -1.7732 -0.3787 1.2198 H 1 <0> 0.0656 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 24 1 17 8 25 1 18 9 10 1 19 9 11 1 20 9 12 1 21 11 26 1 22 11 27 1 23 11 28 1 24 12 13 1 25 12 29 1 26 12 30 1 27 13 14 1 28 13 31 1 29 13 32 1 30 14 15 2 31 14 33 1 32 15 16 1 33 15 17 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 @MOLECULE ZINC18123143 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3917 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5103 3 C2 -1.1344 -0.7148 0.0095 C.2 1 <0> 0.2633 4 C3 -2.3644 -0.0500 0.0253 C.2 1 <0> -0.1011 5 C4 -2.3649 1.3672 0.0329 C.2 1 <0> 0.5747 6 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6442 7 O1 -3.4110 1.9929 0.0466 O.2 1 <0> -0.5071 8 N3 -3.3327 -0.9954 0.0298 N.2 1 <0> -0.4251 9 C5 -2.7826 -2.1753 0.0180 C.2 1 <0> 0.2328 10 N4 -1.4254 -2.0514 0.0052 N.pl3 1 <0> -0.4563 11 C6 -0.4554 -3.1492 -0.0103 C.3 1 <0> 0.3091 12 H1 0.4193 -2.8780 0.5809 H 1 <0> 0.1402 13 C7 -0.0317 -3.4531 -1.4634 C.3 1 <0> 0.0800 14 H2 -0.7873 -3.1066 -2.1684 H 1 <0> 0.0922 15 C8 0.0550 -5.0038 -1.4639 C.3 1 <0> 0.0478 16 H3 1.0192 -5.3435 -1.0860 H 1 <0> 0.0984 17 C9 -1.0879 -5.3625 -0.4811 C.3 1 <0> 0.0442 18 H4 -2.0475 -5.3562 -0.9981 H 1 <0> 0.1001 19 O2 -1.0549 -4.3349 0.5247 O.3 1 <0> -0.3377 20 C10 -0.8348 -6.7331 0.1501 C.3 1 <0> 0.0790 21 O3 -1.9530 -7.0974 0.9620 O.3 1 <0> -0.5629 22 O4 -0.1996 -5.5334 -2.7665 O.3 1 <0> -0.5446 23 O5 1.2392 -2.8686 -1.7554 O.3 1 <0> -0.5352 24 H5 0.9226 1.8343 0.0031 H 1 <0> 0.2200 25 H6 -1.1467 2.9758 0.0347 H 1 <0> 0.4273 26 H7 -3.3209 -3.1116 0.0180 H 1 <0> 0.2234 27 H8 -0.6994 -7.4758 -0.6361 H 1 <0> 0.0659 28 H9 0.0629 -6.6890 0.7668 H 1 <0> 0.0612 29 H10 -1.8613 -7.9574 1.3945 H 1 <0> 0.3872 30 H11 -0.1561 -6.4982 -2.8143 H 1 <0> 0.3910 31 H12 1.5493 -3.0315 -2.6568 H 1 <0> 0.3952 @BOND 1 1 2 2 2 1 24 1 3 1 6 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 25 1 12 8 9 2 13 9 26 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 @MOLECULE ZINC06036974 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-butanoic acid @ATOM 1 C1 0.5222 3.6385 -1.2327 C.3 1 <0> -0.1195 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1278 3 H1 0.7441 3.4725 0.9036 H 1 <0> 0.0726 4 C3 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1199 5 H2 3.1869 3.1698 -0.9014 H 1 <0> 0.0521 6 C4 3.4089 3.0038 1.2350 C.3 1 <0> -0.1896 7 O1 2.7515 4.9759 0.0025 O.3 1 <0> -0.5766 8 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4710 9 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6366 10 H3 -0.5188 3.3153 -1.2245 H 1 <0> 0.0572 11 H4 0.5644 4.7277 -1.2273 H 1 <0> 0.0487 12 H5 1.0130 3.2604 -2.1295 H 1 <0> 0.0421 13 H6 4.4499 3.3270 1.2268 H 1 <0> 0.0389 14 H7 2.9181 3.3819 2.1317 H 1 <0> 0.0460 15 H8 3.3666 1.9146 1.2295 H 1 <0> 0.1025 16 H9 3.6495 5.3347 -0.0041 H 1 <0> 0.3641 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7650 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 13 1 12 6 14 1 13 6 15 1 14 7 16 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC11592535 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3904 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5195 3 C2 -1.1344 -0.7148 0.0095 C.2 1 <0> 0.2568 4 C3 -2.3644 -0.0500 0.0253 C.2 1 <0> -0.0948 5 C4 -2.3649 1.3672 0.0329 C.2 1 <0> 0.5745 6 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6440 7 O1 -3.4110 1.9929 0.0466 O.2 1 <0> -0.5077 8 N3 -3.3327 -0.9954 0.0298 N.2 1 <0> -0.4324 9 C5 -2.7826 -2.1753 0.0180 C.2 1 <0> 0.2567 10 N4 -1.4254 -2.0514 0.0052 N.pl3 1 <0> -0.4331 11 C6 -0.4554 -3.1492 -0.0103 C.3 1 <0> 0.3127 12 H1 0.4114 -2.8802 -0.6140 H 1 <0> 0.1271 13 C7 -0.0196 -3.5022 1.4291 C.3 1 <0> 0.0736 14 H2 0.9339 -3.0302 1.6661 H 1 <0> 0.1019 15 C8 0.1274 -5.0401 1.4103 C.3 1 <0> 0.0471 16 H3 -0.5648 -5.4986 2.1165 H 1 <0> 0.0924 17 C9 -0.2369 -5.4344 -0.0382 C.3 1 <0> 0.0512 18 H4 0.6636 -5.5177 -0.6467 H 1 <0> 0.0996 19 O2 -1.0679 -4.3542 -0.5190 O.3 1 <0> -0.3477 20 C10 -1.0119 -6.7535 -0.0523 C.3 1 <0> 0.0825 21 O3 -1.2374 -7.1591 -1.4038 O.3 1 <0> -0.5638 22 O4 1.4721 -5.4183 1.7120 O.3 1 <0> -0.5485 23 O5 -1.0211 -3.1036 2.3674 O.3 1 <0> -0.5397 24 H5 0.9226 1.8343 0.0031 H 1 <0> 0.2193 25 H6 -1.1467 2.9758 0.0347 H 1 <0> 0.4270 26 H7 -3.3209 -3.1116 0.0180 H 1 <0> 0.2218 27 H8 -0.4347 -7.5196 0.4655 H 1 <0> 0.0666 28 H9 -1.9693 -6.6178 0.4509 H 1 <0> 0.0622 29 H10 -1.7248 -7.9899 -1.4890 H 1 <0> 0.3874 30 H11 1.6209 -6.3738 1.7138 H 1 <0> 0.3900 31 H12 -0.7990 -3.3016 3.2875 H 1 <0> 0.3903 @BOND 1 1 2 2 2 1 24 1 3 1 6 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 25 1 12 8 9 2 13 9 26 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 @MOLECULE ZINC39565650 59 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0064 1.8170 -0.2242 C.3 1 <0> -0.1501 2 C2 -1.7333 0.3130 -0.1588 C.3 1 <0> -0.0922 3 H1 -2.6679 -0.2320 -0.2916 H 1 <0> 0.0678 4 C3 -0.7538 -0.0762 -1.2678 C.3 1 <0> -0.1146 5 C4 -1.4078 0.1575 -2.6311 C.3 1 <0> -0.1223 6 C5 -0.4283 -0.2318 -3.7401 C.3 1 <0> -0.1137 7 C6 -1.0824 0.0019 -5.1034 C.3 1 <0> -0.0920 8 H2 -2.0283 -0.5377 -5.1498 H 1 <0> 0.0681 9 C7 -1.3386 1.4979 -5.2964 C.3 1 <0> -0.1507 10 C8 -0.1524 -0.5030 -6.2084 C.3 1 <0> -0.1131 11 C9 -0.8567 -0.3842 -7.5615 C.3 1 <0> -0.1128 12 C10 0.0733 -0.8890 -8.6666 C.3 1 <0> -0.0788 13 C11 -0.6204 -0.7721 -9.9993 C.2 1 <0> -0.1177 14 C12 -0.4217 0.3025 -10.7618 C.2 1 <0> -0.2125 15 C13 -1.2136 0.4927 -11.9819 C.2 1 <0> 0.5064 16 O1 -2.1296 -0.2758 -12.2429 O.co2 1 <0> -0.6867 17 O2 -0.9583 1.4198 -12.7388 O.co2 1 <0> -0.7050 18 C14 -1.5388 -1.8704 -10.4697 C.3 1 <0> -0.0937 19 C15 -1.1280 -0.0366 1.2022 C.3 1 <0> -0.1148 20 C16 -2.1553 0.2365 2.3026 C.3 1 <0> -0.1226 21 C17 -1.5500 -0.1132 3.6636 C.3 1 <0> -0.1153 22 C18 -2.5773 0.1599 4.7640 C.3 1 <0> -0.0985 23 C19 -3.7684 -0.7855 4.5958 C.3 1 <0> -0.1496 24 C20 -1.9325 -0.0705 6.1322 C.3 1 <0> -0.1484 25 H3 -1.0719 2.3621 -0.0914 H 1 <0> 0.0522 26 H4 -2.4376 2.0662 -1.1938 H 1 <0> 0.0566 27 H5 -2.7042 2.0943 0.5659 H 1 <0> 0.0533 28 H6 0.1466 0.5329 -1.1876 H 1 <0> 0.0596 29 H7 -0.4904 -1.1291 -1.1669 H 1 <0> 0.0590 30 H8 -2.3082 -0.4516 -2.7113 H 1 <0> 0.0588 31 H9 -1.6713 1.2103 -2.7320 H 1 <0> 0.0666 32 H10 0.4721 0.3773 -3.6599 H 1 <0> 0.0592 33 H11 -0.1649 -1.2846 -3.6392 H 1 <0> 0.0585 34 H12 -0.3927 2.0375 -5.2499 H 1 <0> 0.0518 35 H13 -1.8046 1.6644 -6.2676 H 1 <0> 0.0595 36 H14 -2.0012 1.8575 -4.5091 H 1 <0> 0.0517 37 H15 0.7581 0.0962 -6.2189 H 1 <0> 0.0590 38 H16 0.1014 -1.5463 -6.0212 H 1 <0> 0.0584 39 H17 -1.7672 -0.9833 -7.5510 H 1 <0> 0.0608 40 H18 -1.1104 0.6592 -7.7487 H 1 <0> 0.0645 41 H19 0.9838 -0.2899 -8.6771 H 1 <0> 0.0588 42 H20 0.3271 -1.9324 -8.4794 H 1 <0> 0.0590 43 H21 0.3224 1.0334 -10.4815 H 1 <0> 0.0907 44 H22 -2.5678 -1.6179 -10.2140 H 1 <0> 0.0583 45 H23 -1.4495 -1.9808 -11.5504 H 1 <0> 0.0882 46 H24 -1.2633 -2.8070 -9.9848 H 1 <0> 0.0250 47 H25 -0.8515 -1.0909 1.2168 H 1 <0> 0.0595 48 H26 -0.2414 0.5739 1.3732 H 1 <0> 0.0597 49 H27 -2.4318 1.2907 2.2880 H 1 <0> 0.0628 50 H28 -3.0419 -0.3741 2.1316 H 1 <0> 0.0627 51 H29 -1.2735 -1.1674 3.6782 H 1 <0> 0.0602 52 H30 -0.6634 0.4974 3.8346 H 1 <0> 0.0598 53 H31 -2.9200 1.1922 4.6931 H 1 <0> 0.0677 54 H32 -4.5003 -0.5909 5.3798 H 1 <0> 0.0514 55 H33 -4.2278 -0.6214 3.6211 H 1 <0> 0.0573 56 H34 -3.4257 -1.8178 4.6668 H 1 <0> 0.0531 57 H35 -1.0839 0.6031 6.2521 H 1 <0> 0.0530 58 H36 -2.6644 0.1241 6.9162 H 1 <0> 0.0527 59 H37 -1.5898 -1.1028 6.2032 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 2 33 13 18 1 34 14 15 1 35 14 43 1 36 15 16 2 37 15 17 1 38 18 44 1 39 18 45 1 40 18 46 1 41 19 20 1 42 19 47 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 24 1 52 22 53 1 53 23 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 24 59 1 @MOLECULE ZINC12495732 52 52 0 0 0 SMALL USER_CHARGES (Z)-5-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid @ATOM 1 C1 -7.8737 9.8681 -3.6204 C.3 1 <0> -0.1530 2 C2 -6.8155 9.4520 -2.5967 C.3 1 <0> -0.1263 3 C3 -5.5731 8.9387 -3.3274 C.3 1 <0> -0.1199 4 C4 -4.5149 8.5225 -2.3038 C.3 1 <0> -0.1183 5 C5 -3.2725 8.0093 -3.0345 C.3 1 <0> -0.1435 6 C6 -2.2143 7.5931 -2.0108 C.3 1 <0> 0.1370 7 H1 -2.6429 6.8673 -1.3198 H 1 <0> 0.1074 8 C7 -1.0405 6.9742 -2.7251 C.2 1 <0> -0.2066 9 C8 0.1658 7.4488 -2.5358 C.2 1 <0> -0.1174 10 C9 1.3396 6.8299 -3.2501 C.3 1 <0> -0.0528 11 H2 1.0059 6.0341 -3.9159 H 1 <0> 0.0911 12 C10 2.1216 7.9071 -4.0421 C.3 1 <0> 0.1096 13 H3 1.6752 8.0646 -5.0240 H 1 <0> 0.0613 14 C11 3.5309 7.2784 -4.1743 C.3 1 <0> -0.1907 15 C12 3.7591 6.5736 -2.8211 C.3 1 <0> 0.1102 16 H4 4.3209 7.2246 -2.1511 H 1 <0> 0.0567 17 C13 2.3659 6.2885 -2.2335 C.3 1 <0> -0.0647 18 H5 2.2518 6.8004 -1.2780 H 1 <0> 0.0827 19 C14 2.1741 4.7821 -2.0469 C.3 1 <0> -0.0738 20 C15 3.1221 4.2824 -0.9873 C.2 1 <0> -0.1821 21 C16 2.6634 3.6019 0.0338 C.2 1 <0> -0.1121 22 C17 1.2193 3.1723 0.0655 C.3 1 <0> -0.1433 23 C18 1.1417 1.6904 0.3285 C.2 1 <0> 0.4645 24 O1 2.1551 1.0490 0.4752 O.co2 1 <0> -0.6394 25 O2 4.4669 5.3482 -3.0196 O.3 1 <0> -0.5468 26 O3 2.1808 9.1342 -3.3123 O.3 1 <0> -0.5541 27 O4 -1.7771 8.7428 -1.2834 O.3 1 <0> -0.5568 28 H6 -8.1426 9.0089 -4.2348 H 1 <0> 0.0529 29 H7 -8.7588 10.2338 -3.0998 H 1 <0> 0.0520 30 H8 -7.4736 10.6582 -4.2558 H 1 <0> 0.0519 31 H9 -7.2156 8.6619 -1.9613 H 1 <0> 0.0614 32 H10 -6.5466 10.3112 -1.9823 H 1 <0> 0.0604 33 H11 -5.1730 9.7288 -3.9629 H 1 <0> 0.0584 34 H12 -5.8420 8.0795 -3.9418 H 1 <0> 0.0598 35 H13 -4.9150 7.7325 -1.6683 H 1 <0> 0.0626 36 H14 -4.2460 9.3818 -1.6894 H 1 <0> 0.0675 37 H15 -2.8724 8.7994 -3.6699 H 1 <0> 0.0632 38 H16 -3.5414 7.1500 -3.6489 H 1 <0> 0.0715 39 H17 -1.1937 6.1395 -3.3930 H 1 <0> 0.1135 40 H18 0.3190 8.2836 -1.8679 H 1 <0> 0.1236 41 H19 4.2811 8.0533 -4.3321 H 1 <0> 0.0692 42 H20 3.5510 6.5550 -4.9893 H 1 <0> 0.0846 43 H21 2.3782 4.2705 -2.9875 H 1 <0> 0.0665 44 H22 1.1476 4.5818 -1.7397 H 1 <0> 0.0709 45 H23 4.1796 4.4854 -1.0698 H 1 <0> 0.1104 46 H24 3.3202 3.3488 0.8529 H 1 <0> 0.1004 47 H25 0.7526 3.3959 -0.8938 H 1 <0> 0.0769 48 H26 0.6976 3.7097 0.8574 H 1 <0> 0.0695 49 H27 5.3535 5.4613 -3.3885 H 1 <0> 0.3665 50 H28 2.7258 9.8147 -3.7306 H 1 <0> 0.3737 51 H29 -1.3839 9.4319 -1.8363 H 1 <0> 0.3717 52 O5 -0.0532 1.0831 0.3998 O.co2 1 <0> -0.7781 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 8 1 19 6 27 1 20 8 9 2 21 8 39 1 22 9 10 1 23 9 40 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 26 1 30 14 15 1 31 14 41 1 32 14 42 1 33 15 16 1 34 15 17 1 35 15 25 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 43 1 40 19 44 1 41 20 21 2 42 20 45 1 43 21 22 1 44 21 46 1 45 22 23 1 46 22 47 1 47 22 48 1 48 23 24 2 49 23 52 1 50 25 49 1 51 26 50 1 52 27 51 1 @MOLECULE ZINC39565651 59 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9031 2.8370 0.4489 C.3 1 <0> -0.1500 2 C2 -1.1281 1.3356 0.2589 C.3 1 <0> -0.0923 3 H1 -2.1905 1.1123 0.3561 H 1 <0> 0.0678 4 C3 -0.3453 0.5640 1.3232 C.3 1 <0> -0.1146 5 C4 -0.9124 0.8863 2.7072 C.3 1 <0> -0.1221 6 C5 -0.1297 0.1146 3.7715 C.3 1 <0> -0.1136 7 C6 -0.6968 0.4369 5.1555 C.3 1 <0> -0.0919 8 H2 -0.6904 1.5161 5.3084 H 1 <0> 0.0680 9 C7 -2.1324 -0.0834 5.2522 C.3 1 <0> -0.1509 10 C8 0.1626 -0.2353 6.2280 C.3 1 <0> -0.1131 11 C9 -0.3286 0.1874 7.6140 C.3 1 <0> -0.1128 12 C10 0.5308 -0.4848 8.6866 C.3 1 <0> -0.0788 13 C11 0.0470 -0.0686 10.0517 C.2 1 <0> -0.1177 14 C12 -0.8170 -0.8361 10.7151 C.2 1 <0> -0.2125 15 C13 -1.4091 -0.3588 11.9696 C.2 1 <0> 0.5064 16 O1 -1.1954 0.7841 12.3511 O.co2 1 <0> -0.6866 17 O2 -2.1166 -1.1037 12.6345 O.co2 1 <0> -0.7050 18 C14 0.5403 1.2158 10.6667 C.3 1 <0> -0.0937 19 C15 -0.6444 0.9194 -1.1317 C.3 1 <0> -0.1148 20 C16 -1.5100 1.5963 -2.1964 C.3 1 <0> -0.1228 21 C17 -1.0264 1.1801 -3.5870 C.3 1 <0> -0.1153 22 C18 -1.8919 1.8570 -4.6517 C.3 1 <0> -0.0986 23 C19 -1.6867 3.3718 -4.5884 C.3 1 <0> -0.1494 24 C20 -1.4901 1.3453 -6.0365 C.3 1 <0> -0.1484 25 H3 0.1593 3.0604 0.3518 H 1 <0> 0.0522 26 H4 -1.4608 3.3868 -0.3093 H 1 <0> 0.0531 27 H5 -1.2477 3.1336 1.4396 H 1 <0> 0.0568 28 H6 -0.4334 -0.5059 1.1346 H 1 <0> 0.0592 29 H7 0.7045 0.8546 1.2841 H 1 <0> 0.0594 30 H8 -0.8243 1.9562 2.8958 H 1 <0> 0.0625 31 H9 -1.9623 0.5957 2.7463 H 1 <0> 0.0628 32 H10 -0.2178 -0.9553 3.5829 H 1 <0> 0.0591 33 H11 0.9201 0.4052 3.7324 H 1 <0> 0.0587 34 H12 -2.1388 -1.1626 5.0992 H 1 <0> 0.0517 35 H13 -2.5364 0.1463 6.2381 H 1 <0> 0.0595 36 H14 -2.7447 0.3955 4.4880 H 1 <0> 0.0519 37 H15 0.0852 -1.3181 6.1297 H 1 <0> 0.0591 38 H16 1.2022 0.0675 6.1031 H 1 <0> 0.0584 39 H17 -0.2512 1.2702 7.7124 H 1 <0> 0.0608 40 H18 -1.3682 -0.1154 7.7390 H 1 <0> 0.0645 41 H19 0.4535 -1.5676 8.5883 H 1 <0> 0.0588 42 H20 1.5704 -0.1820 8.5616 H 1 <0> 0.0590 43 H21 -1.0813 -1.8095 10.3291 H 1 <0> 0.0907 44 H22 -0.1748 2.0133 10.4651 H 1 <0> 0.0583 45 H23 0.6456 1.0859 11.7438 H 1 <0> 0.0882 46 H24 1.5069 1.4770 10.2361 H 1 <0> 0.0250 47 H25 0.3944 1.2231 -1.2610 H 1 <0> 0.0598 48 H26 -0.7221 -0.1629 -1.2345 H 1 <0> 0.0594 49 H27 -2.5488 1.2927 -2.0670 H 1 <0> 0.0591 50 H28 -1.4323 2.6787 -2.0936 H 1 <0> 0.0665 51 H29 0.0125 1.4837 -3.7163 H 1 <0> 0.0603 52 H30 -1.1040 0.0978 -3.6898 H 1 <0> 0.0597 53 H31 -2.9410 1.6245 -4.4688 H 1 <0> 0.0679 54 H32 -2.3033 3.8540 -5.3469 H 1 <0> 0.0514 55 H33 -1.9729 3.7363 -3.6018 H 1 <0> 0.0570 56 H34 -0.6376 3.6043 -4.7713 H 1 <0> 0.0530 57 H35 -1.6363 0.2661 -6.0816 H 1 <0> 0.0531 58 H36 -2.1067 1.8275 -6.7950 H 1 <0> 0.0527 59 H37 -0.4410 1.5778 -6.2194 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 2 33 13 18 1 34 14 15 1 35 14 43 1 36 15 16 2 37 15 17 1 38 18 44 1 39 18 45 1 40 18 46 1 41 19 20 1 42 19 47 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 24 1 52 22 53 1 53 23 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 24 59 1 @MOLECULE ZINC01633996 18 18 0 0 0 SMALL USER_CHARGES (4-nitrophenyl) hydrogen sulfate @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0378 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1164 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.1853 4 C4 2.3846 1.4052 -0.0122 C.ar 1 <0> -0.1265 5 C5 2.3980 0.0239 -0.0203 C.ar 1 <0> -0.0368 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.0618 7 N1 1.2252 -2.1601 -0.0212 N.pl3 1 <0> 0.0369 8 O1 0.1776 -2.7814 -0.0146 O.2 1 <0> -0.1678 9 O2 2.2870 -2.7568 -0.0346 O.3 1 <0> -0.1672 10 O3 1.1601 3.4449 0.0099 O.3 1 <0> -0.7105 11 S1 1.1665 4.0560 1.4039 S.o2 1 <0> 2.7479 12 O4 0.9389 5.4487 1.2378 O.2 1 <0> -1.0410 13 O5 0.3294 3.2380 2.2097 O.2 1 <0> -1.0668 14 H1 -0.9261 -0.5563 0.0076 H 1 <0> 0.1600 15 H2 -0.9589 1.9049 0.0170 H 1 <0> 0.1574 16 H3 3.3144 1.9547 -0.0178 H 1 <0> 0.1646 17 H4 3.3387 -0.5065 -0.0317 H 1 <0> 0.1609 18 O6 2.5781 3.9084 1.9535 O.3 1 <0> -1.0804 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 2 17 11 13 2 18 11 18 1 @MOLECULE ZINC00985403 31 33 0 0 0 SMALL USER_CHARGES 7-hydroxy-2-(4-hydroxyphenyl)-chroman-4-one @ATOM 1 C1 1.1708 2.0889 0.0021 C.ar 1 <0> -0.0728 2 C2 -0.0167 1.3831 0.0096 C.ar 1 <0> -0.1459 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1166 4 C4 1.2141 -0.6789 -0.0132 C.ar 1 <0> -0.1440 5 C5 2.3989 0.0314 -0.0207 C.ar 1 <0> -0.0840 6 C6 2.3774 1.4139 -0.0126 C.ar 1 <0> -0.1039 7 C7 3.6714 2.1864 -0.0208 C.3 1 <0> 0.1460 8 H1 4.4570 1.5753 -0.4653 H 1 <0> 0.0916 9 C8 4.0589 2.5524 1.4194 C.3 1 <0> -0.1841 10 C9 5.3465 3.3538 1.3477 C.2 1 <0> 0.4027 11 O1 6.2417 3.1963 2.1515 O.2 1 <0> -0.4388 12 C10 5.4527 4.3305 0.2533 C.ar 1 <0> -0.2633 13 C11 6.4779 5.2808 0.2420 C.ar 1 <0> -0.0072 14 C12 6.5653 6.1723 -0.7890 C.ar 1 <0> -0.1884 15 C13 5.6381 6.1375 -1.8277 C.ar 1 <0> 0.1811 16 C14 4.6143 5.2016 -1.8285 C.ar 1 <0> -0.1911 17 C15 4.5094 4.2916 -0.7889 C.ar 1 <0> 0.1997 18 O2 3.5080 3.3814 -0.7843 O.3 1 <0> -0.3007 19 O3 5.7375 7.0264 -2.8478 O.3 1 <0> -0.4937 20 O4 -1.1648 -0.7006 0.0099 O.3 1 <0> -0.4990 21 H2 1.1567 3.1688 0.0080 H 1 <0> 0.1336 22 H3 -0.9590 1.9108 0.0170 H 1 <0> 0.1333 23 H4 1.2314 -1.7588 -0.0188 H 1 <0> 0.1346 24 H5 3.3426 -0.4935 -0.0325 H 1 <0> 0.1321 25 H6 3.3266 3.0920 1.8347 H 1 <0> 0.1050 26 H7 4.2182 1.6455 2.0029 H 1 <0> 0.1153 27 H8 7.1985 5.3098 1.0459 H 1 <0> 0.1425 28 H9 7.3568 6.9071 -0.7989 H 1 <0> 0.1400 29 H10 3.9001 5.1820 -2.6384 H 1 <0> 0.1465 30 H11 5.2498 7.8486 -2.7020 H 1 <0> 0.4017 31 H12 -1.5113 -0.8975 -0.8712 H 1 <0> 0.3945 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 @MOLECULE ZINC08689962 56 55 0 0 0 SMALL USER_CHARGES 2-hexadecanoylaminoacetic acid @ATOM 1 C1 -18.7216 0.1031 0.0914 C.3 1 <0> -0.1539 2 C2 -17.3863 -0.6438 0.0810 C.3 1 <0> -0.1262 3 C3 -16.2370 0.3661 0.0810 C.3 1 <0> -0.1212 4 C4 -14.9017 -0.3808 0.0707 C.3 1 <0> -0.1212 5 C5 -13.7524 0.6291 0.0707 C.3 1 <0> -0.1206 6 C6 -12.4172 -0.1178 0.0603 C.3 1 <0> -0.1206 7 C7 -11.2679 0.8922 0.0603 C.3 1 <0> -0.1204 8 C8 -9.9326 0.1453 0.0499 C.3 1 <0> -0.1207 9 C9 -8.7833 1.1552 0.0500 C.3 1 <0> -0.1202 10 C10 -7.4480 0.4083 0.0396 C.3 1 <0> -0.1208 11 C11 -6.2987 1.4182 0.0396 C.3 1 <0> -0.1198 12 C12 -4.9634 0.6713 0.0292 C.3 1 <0> -0.1201 13 C13 -3.8141 1.6813 0.0293 C.3 1 <0> -0.1200 14 C14 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1025 15 C15 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1398 16 C16 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5015 17 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5602 18 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7073 19 C17 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0754 20 C18 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4588 21 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 22 H1 -18.7836 0.7240 0.9851 H 1 <0> 0.0532 23 H2 -18.7920 0.7337 -0.7948 H 1 <0> 0.0532 24 H3 -19.5404 -0.6164 0.0914 H 1 <0> 0.0528 25 H4 -17.3243 -1.2648 -0.8127 H 1 <0> 0.0602 26 H5 -17.3159 -1.2745 0.9672 H 1 <0> 0.0602 27 H6 -16.2990 0.9871 0.9747 H 1 <0> 0.0604 28 H7 -16.3075 0.9968 -0.8052 H 1 <0> 0.0604 29 H8 -14.8397 -1.0018 -0.8230 H 1 <0> 0.0604 30 H9 -14.8313 -1.0114 0.9569 H 1 <0> 0.0604 31 H10 -13.8144 1.2501 0.9644 H 1 <0> 0.0603 32 H11 -13.8229 1.2598 -0.8156 H 1 <0> 0.0603 33 H12 -12.3552 -0.7387 -0.8334 H 1 <0> 0.0603 34 H13 -12.3467 -0.7484 0.9465 H 1 <0> 0.0603 35 H14 -11.3299 1.5131 0.9540 H 1 <0> 0.0601 36 H15 -11.3383 1.5228 -0.8259 H 1 <0> 0.0601 37 H16 -9.8706 -0.4757 -0.8437 H 1 <0> 0.0602 38 H17 -9.8621 -0.4854 0.9362 H 1 <0> 0.0602 39 H18 -8.8453 1.7762 0.9437 H 1 <0> 0.0600 40 H19 -8.8537 1.7858 -0.8363 H 1 <0> 0.0600 41 H20 -7.3860 -0.2127 -0.8541 H 1 <0> 0.0603 42 H21 -7.3776 -0.2223 0.9258 H 1 <0> 0.0603 43 H22 -6.3607 2.0392 0.9333 H 1 <0> 0.0600 44 H23 -6.3692 2.0489 -0.8466 H 1 <0> 0.0600 45 H24 -4.9014 0.0504 -0.8644 H 1 <0> 0.0613 46 H25 -4.8930 0.0407 0.9155 H 1 <0> 0.0613 47 H26 -3.8761 2.3022 0.9230 H 1 <0> 0.0610 48 H27 -3.8846 2.3119 -0.8570 H 1 <0> 0.0610 49 H28 -2.4169 0.3134 -0.8748 H 1 <0> 0.0678 50 H29 -2.4084 0.3037 0.9051 H 1 <0> 0.0679 51 H30 -1.3916 2.5653 0.9126 H 1 <0> 0.0897 52 H31 -1.4000 2.5749 -0.8673 H 1 <0> 0.0898 53 H32 1.1304 2.8682 0.0067 H 1 <0> 0.4071 54 H33 2.4967 0.5526 0.8712 H 1 <0> 0.0719 55 H34 2.4797 0.5621 -0.9086 H 1 <0> 0.0719 56 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7578 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 12 1 33 11 43 1 34 11 44 1 35 12 13 1 36 12 45 1 37 12 46 1 38 13 14 1 39 13 47 1 40 13 48 1 41 14 15 1 42 14 49 1 43 14 50 1 44 15 16 1 45 15 51 1 46 15 52 1 47 16 17 2 48 16 18 am 49 18 19 1 50 18 53 1 51 19 20 1 52 19 54 1 53 19 55 1 54 20 21 2 55 20 56 1 @MOLECULE ZINC00967562 26 27 0 0 0 SMALL USER_CHARGES 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene @ATOM 1 C1 -0.8566 3.1841 -0.0428 C.3 1 <0> -0.1167 2 C2 0.2415 2.1521 -0.0235 C.2 1 <0> -0.1283 3 C3 -0.0631 0.8787 0.0143 C.2 1 <0> -0.1638 4 C4 1.0244 -0.1675 0.0277 C.3 1 <0> -0.0658 5 C5 2.0843 0.2163 -1.0171 C.3 1 <0> -0.1438 6 H1 2.0503 -0.3345 -1.9571 H 1 <0> 0.1064 7 C6 2.4423 1.7131 -1.0615 C.3 1 <0> -0.1449 8 H2 2.6484 2.1662 -2.0312 H 1 <0> 0.1065 9 C7 1.6845 2.5925 -0.0540 C.3 1 <0> -0.0641 10 C8 3.4371 0.7002 -0.4912 C.3 1 <0> -0.1143 11 C9 3.6478 0.6947 1.0242 C.3 1 <0> -0.1266 12 C10 4.6759 0.3791 -1.3299 C.3 1 <0> -0.1168 13 H3 -1.8251 2.6845 -0.0208 H 1 <0> 0.0601 14 H4 -0.7620 3.8316 0.8289 H 1 <0> 0.0646 15 H5 -0.7769 3.7825 -0.9503 H 1 <0> 0.0647 16 H6 -1.0994 0.5755 0.0363 H 1 <0> 0.1086 17 H7 1.4822 -0.2071 1.0161 H 1 <0> 0.0790 18 H8 0.6000 -1.1400 -0.2215 H 1 <0> 0.0714 19 H9 1.7423 3.6362 -0.3630 H 1 <0> 0.0722 20 H10 2.1239 2.4762 0.9367 H 1 <0> 0.0846 21 H11 3.7037 -0.3342 1.3796 H 1 <0> 0.0618 22 H12 4.5764 1.2128 1.2638 H 1 <0> 0.0614 23 H13 2.8135 1.2017 1.5089 H 1 <0> 0.0666 24 H14 4.3675 -0.0379 -2.2886 H 1 <0> 0.0565 25 H15 5.2476 1.2918 -1.4977 H 1 <0> 0.0598 26 H16 5.2950 -0.3454 -0.8008 H 1 <0> 0.0610 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 10 1 14 5 7 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 19 1 19 9 20 1 20 10 11 1 21 10 12 1 22 11 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC01531618 26 25 0 0 0 SMALL USER_CHARGES 3,7-dimethylocta-1,3,6-triene @ATOM 1 C1 5.4944 1.7885 -0.7580 C.3 1 <0> -0.1227 2 C2 4.6611 2.3019 -1.9039 C.2 1 <0> -0.1316 3 C3 3.4484 1.8424 -2.0893 C.2 1 <0> -0.1608 4 C4 2.9327 0.7113 -1.2374 C.3 1 <0> -0.0736 5 C5 1.7068 1.1654 -0.4878 C.2 1 <0> -0.1386 6 C6 0.5463 0.5460 -0.6749 C.2 1 <0> -0.1102 7 C7 0.4782 -0.6779 -1.5516 C.3 1 <0> -0.1229 8 C8 -0.6733 1.0586 -0.0312 C.2 1 <0> -0.1224 9 C9 -1.8348 0.4424 -0.2227 C.2 1 <0> -0.1851 10 C10 5.2228 3.3438 -2.8365 C.3 1 <0> -0.1190 11 H1 5.9904 0.8644 -1.0549 H 1 <0> 0.0665 12 H2 6.2438 2.5336 -0.4913 H 1 <0> 0.0621 13 H3 4.8516 1.5961 0.1010 H 1 <0> 0.0671 14 H4 2.8181 2.2743 -2.8526 H 1 <0> 0.1082 15 H5 3.7028 0.4114 -0.5267 H 1 <0> 0.0810 16 H6 2.6764 -0.1354 -1.8741 H 1 <0> 0.0823 17 H7 1.7715 1.9943 0.2015 H 1 <0> 0.1106 18 H8 1.3944 -1.2573 -1.4384 H 1 <0> 0.0687 19 H9 -0.3761 -1.2879 -1.2580 H 1 <0> 0.0655 20 H10 0.3669 -0.3736 -2.5923 H 1 <0> 0.0673 21 H11 -0.6245 1.9357 0.5970 H 1 <0> 0.1128 22 H12 -1.8836 -0.4347 -0.8510 H 1 <0> 0.1021 23 H13 -2.7300 0.8187 0.2498 H 1 <0> 0.1010 24 H14 4.5960 4.2350 -2.8055 H 1 <0> 0.0647 25 H15 6.2356 3.6010 -2.5263 H 1 <0> 0.0616 26 H16 5.2432 2.9491 -3.8523 H 1 <0> 0.0654 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 2 13 5 17 1 14 6 7 1 15 6 8 1 16 7 18 1 17 7 19 1 18 7 20 1 19 8 9 2 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 @MOLECULE ZINC01532247 26 26 0 0 0 SMALL USER_CHARGES 3-isopropyl-6-methylene-cyclohexene @ATOM 1 C1 -4.8411 4.8954 -1.7404 C.3 1 <0> -0.1510 2 C2 -4.7533 3.3895 -1.4846 C.3 1 <0> -0.0895 3 H1 -4.5013 2.8773 -2.4132 H 1 <0> 0.0705 4 C3 -6.1013 2.8800 -0.9707 C.3 1 <0> -0.1516 5 C4 -3.6711 3.1120 -0.4392 C.3 1 <0> -0.0558 6 H2 -3.9361 3.6144 0.4911 H 1 <0> 0.0813 7 C5 -2.3375 3.6618 -0.9429 C.3 1 <0> -0.1129 8 C6 -1.2235 3.2386 0.0318 C.3 1 <0> -0.0880 9 C7 -1.1722 1.7245 0.0170 C.2 1 <0> -0.0969 10 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1846 11 C9 -2.4549 0.9954 0.0191 C.2 1 <0> -0.1316 12 C10 -3.5915 1.6346 -0.1945 C.2 1 <0> -0.1356 13 H3 -5.0931 5.4076 -0.8118 H 1 <0> 0.0549 14 H4 -3.8807 5.2584 -2.1065 H 1 <0> 0.0580 15 H5 -5.6121 5.0931 -2.4851 H 1 <0> 0.0549 16 H6 -6.3533 3.3922 -0.0421 H 1 <0> 0.0549 17 H7 -6.8723 3.0777 -1.7154 H 1 <0> 0.0550 18 H8 -6.0387 1.8072 -0.7885 H 1 <0> 0.0568 19 H9 -2.1295 3.2617 -1.9352 H 1 <0> 0.0658 20 H10 -2.3865 4.7497 -0.9913 H 1 <0> 0.0709 21 H11 -1.4519 3.5923 1.0372 H 1 <0> 0.0753 22 H12 -0.2674 3.6456 -0.2974 H 1 <0> 0.0722 23 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.0996 24 H14 0.9153 1.6285 0.0021 H 1 <0> 0.1013 25 H15 -2.4649 -0.0699 0.1964 H 1 <0> 0.1142 26 H16 -4.5089 1.0648 -0.1924 H 1 <0> 0.1118 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 4 16 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 12 1 13 5 7 1 14 7 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 2 21 9 11 1 22 10 23 1 23 10 24 1 24 11 12 2 25 11 25 1 26 12 26 1 @MOLECULE ZINC00008492 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3878 0.0097 C.ar 1 <0> -0.0990 2 C2 1.1418 2.1039 0.0025 C.ar 1 <0> -0.1067 3 C3 2.3751 1.4328 -0.0129 C.ar 1 <0> -0.0912 4 C4 3.5933 2.1384 -0.0202 C.ar 1 <0> -0.0602 5 C5 4.7543 1.4193 -0.0348 C.ar 1 <0> -0.1699 6 C6 4.7094 0.0266 -0.0421 C.ar 1 <0> 0.1276 7 N1 3.5730 -0.6267 -0.0356 N.ar 1 <0> -0.4621 8 C7 2.4020 0.0165 -0.0209 C.ar 1 <0> 0.0987 9 C8 1.1823 -0.6917 -0.0134 C.ar 1 <0> 0.1347 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1329 11 O1 1.1812 -2.0501 -0.0211 O.3 1 <0> -0.4819 12 H1 -0.9635 1.9072 0.0261 H 1 <0> 0.1338 13 H2 1.1120 3.1834 0.0082 H 1 <0> 0.1340 14 H3 3.6093 3.2183 -0.0147 H 1 <0> 0.1421 15 H4 5.7061 1.9295 -0.0410 H 1 <0> 0.1405 16 H5 5.6353 -0.5292 -0.0536 H 1 <0> 0.1618 17 H6 -0.9306 -0.5486 0.0080 H 1 <0> 0.1377 18 H7 1.1892 -2.4484 0.8600 H 1 <0> 0.3930 @BOND 1 1 10 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 9 11 1 18 10 17 1 19 11 18 1 @MOLECULE ZINC00967582 26 27 0 0 0 SMALL USER_CHARGES 6,6-dimethyl-2-methylene-norpinane @ATOM 1 C1 2.1115 1.2705 -1.4045 C.3 1 <0> -0.1305 2 C2 1.5137 1.4572 -0.0046 C.3 1 <0> -0.0747 3 C3 -0.0188 1.5370 0.0105 C.3 1 <0> -0.1011 4 H1 -0.4582 1.9831 -0.8851 H 1 <0> 0.0784 5 C4 -0.6100 2.0806 1.3132 C.3 1 <0> -0.1006 6 C5 -0.3058 1.1406 2.4847 C.3 1 <0> -0.0884 7 C6 1.0327 0.4646 2.2374 C.2 1 <0> -0.0992 8 C7 1.8651 0.1731 3.2102 C.2 1 <0> -0.1961 9 C8 1.3294 0.1350 0.7752 C.3 1 <0> -0.0739 10 H2 2.0749 -0.6431 0.6130 H 1 <0> 0.0886 11 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1362 12 C10 2.2244 2.5603 0.7808 C.3 1 <0> -0.1390 13 H3 1.8258 2.1112 -2.0367 H 1 <0> 0.0591 14 H4 3.1981 1.2231 -1.3322 H 1 <0> 0.0586 15 H5 1.7356 0.3445 -1.8396 H 1 <0> 0.0580 16 H6 -0.2350 3.0789 1.5227 H 1 <0> 0.0688 17 H7 -1.7008 2.1511 1.1973 H 1 <0> 0.0629 18 H8 -1.0911 0.3860 2.5689 H 1 <0> 0.0746 19 H9 -0.2614 1.7132 3.4150 H 1 <0> 0.0699 20 H10 2.8013 -0.3186 2.9908 H 1 <0> 0.0989 21 H11 1.6135 0.4251 4.2299 H 1 <0> 0.0993 22 H12 -0.8015 -0.4535 0.5898 H 1 <0> 0.0679 23 H13 0.0953 -0.4498 -0.9841 H 1 <0> 0.0845 24 H14 1.9191 2.5165 1.8262 H 1 <0> 0.0633 25 H15 3.3029 2.4189 0.7109 H 1 <0> 0.0530 26 H16 1.9577 3.5319 0.3649 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 9 1 6 2 3 1 7 2 12 1 8 3 4 1 9 3 11 1 10 3 5 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 1 15 6 18 1 16 6 19 1 17 7 8 2 18 7 9 1 19 8 20 1 20 8 21 1 21 9 10 1 22 9 11 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC02564846 48 48 0 0 0 SMALL USER_CHARGES (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -10.9444 1.6932 8.1376 C.3 1 <0> -0.1544 2 C2 -10.2985 1.0822 6.8925 C.3 1 <0> -0.1261 3 C3 -8.9059 1.6836 6.6930 C.3 1 <0> -0.1213 4 C4 -8.2601 1.0725 5.4478 C.3 1 <0> -0.1212 5 C5 -6.8674 1.6739 5.2484 C.3 1 <0> -0.1188 6 C6 -6.2216 1.0629 4.0032 C.3 1 <0> -0.1172 7 C7 -4.8289 1.6643 3.8038 C.3 1 <0> -0.1176 8 C8 -4.1831 1.0533 2.5586 C.3 1 <0> 0.0618 9 O1 -2.8824 1.6150 2.3723 O.3 1 <0> -0.3658 10 C9 -2.1890 1.1090 1.2298 C.3 1 <0> 0.2299 11 H1 -2.2178 0.0194 1.2400 H 1 <0> 0.0601 12 C10 -0.7333 1.5816 1.2655 C.3 1 <0> 0.0610 13 H2 -0.7045 2.6708 1.2963 H 1 <0> 0.0885 14 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0848 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0743 16 C12 -0.7571 1.5950 -1.2301 C.3 1 <0> 0.0877 17 H4 -0.2818 1.2012 -2.1285 H 1 <0> 0.0856 18 C13 -2.2138 1.1219 -1.1683 C.3 1 <0> 0.1104 19 H5 -2.2429 0.0325 -1.1895 H 1 <0> 0.0839 20 O2 -2.8159 1.5913 0.0397 O.3 1 <0> -0.3745 21 C14 -2.9814 1.6763 -2.3700 C.3 1 <0> 0.0886 22 O3 -4.3069 1.1423 -2.3762 O.3 1 <0> -0.5686 23 O4 -0.7201 3.0233 -1.2558 O.3 1 <0> -0.5458 24 O5 1.3273 1.5821 -0.0021 O.3 1 <0> -0.5560 25 O6 -0.0869 1.0539 2.4256 O.3 1 <0> -0.5606 26 H6 -10.3272 1.4778 9.0099 H 1 <0> 0.0533 27 H7 -11.0295 2.7724 8.0103 H 1 <0> 0.0534 28 H8 -11.9365 1.2647 8.2797 H 1 <0> 0.0534 29 H9 -10.9157 1.2976 6.0202 H 1 <0> 0.0604 30 H10 -10.2134 0.0030 7.0197 H 1 <0> 0.0602 31 H11 -8.2888 1.4681 7.5653 H 1 <0> 0.0609 32 H12 -8.9910 2.7628 6.5657 H 1 <0> 0.0611 33 H13 -8.8772 1.2880 4.5756 H 1 <0> 0.0616 34 H14 -8.1750 -0.0067 5.5751 H 1 <0> 0.0611 35 H15 -6.2503 1.4585 6.1206 H 1 <0> 0.0625 36 H16 -6.9525 2.7531 5.1211 H 1 <0> 0.0630 37 H17 -6.8387 1.2783 3.1310 H 1 <0> 0.0651 38 H18 -6.1365 -0.0163 4.1305 H 1 <0> 0.0635 39 H19 -4.2118 1.4489 4.6760 H 1 <0> 0.0699 40 H20 -4.9140 2.7435 3.6765 H 1 <0> 0.0720 41 H21 -4.8002 1.2687 1.6863 H 1 <0> 0.0630 42 H22 -4.0980 -0.0259 2.6859 H 1 <0> 0.0500 43 H23 -3.0279 2.7632 -2.3015 H 1 <0> 0.0692 44 H24 -2.4708 1.3918 -3.2900 H 1 <0> 0.0654 45 H25 -4.8521 1.4516 -3.1125 H 1 <0> 0.3846 46 H26 0.1729 3.3931 -1.2881 H 1 <0> 0.3888 47 H27 1.8568 1.3004 0.7564 H 1 <0> 0.3952 48 H28 -0.4916 1.3277 3.2601 H 1 <0> 0.3937 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 45 1 46 23 46 1 47 24 47 1 48 25 48 1 @MOLECULE ZINC19230121 22 22 0 0 0 SMALL USER_CHARGES 2-morpholinoethanol @ATOM 1 C1 1.4209 1.9505 -0.0010 C.3 1 <0> 0.0113 2 C2 -0.0173 1.4259 0.0099 C.3 1 <0> 0.0616 3 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3861 4 C3 0.7012 -0.5765 1.1106 C.3 1 <0> 0.0615 5 C4 2.1467 -0.0722 1.1108 C.3 1 <0> 0.0142 6 N1 2.1476 1.3974 1.1511 N.3 1 <0> -0.5274 7 C5 3.5186 1.9217 1.2099 C.3 1 <0> 0.0523 8 C6 3.4946 3.4370 0.9999 C.3 1 <0> 0.0803 9 O2 2.8056 4.0577 2.0871 O.3 1 <0> -0.5880 10 H1 1.4132 3.0486 0.0632 H 1 <0> 0.0928 11 H2 1.9190 1.6411 -0.9317 H 1 <0> 0.0399 12 H3 -0.5308 1.7826 0.9149 H 1 <0> 0.0617 13 H4 -0.5480 1.7923 -0.8812 H 1 <0> 0.0991 14 H5 0.2074 -0.2804 2.0479 H 1 <0> 0.0615 15 H6 0.6933 -1.6729 1.0225 H 1 <0> 0.1003 16 H7 2.6721 -0.4655 1.9936 H 1 <0> 0.0878 17 H8 2.6552 -0.4162 0.1981 H 1 <0> 0.0426 18 H9 3.9561 1.6947 2.1933 H 1 <0> 0.0864 19 H10 4.1250 1.4518 0.4215 H 1 <0> 0.0499 20 H11 4.5258 3.8172 0.9544 H 1 <0> 0.0472 21 H12 2.9766 3.6684 0.0575 H 1 <0> 0.0459 22 H13 2.6870 5.1510 2.1106 H 1 <0> 0.4052 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 1 16 7 8 1 17 7 18 1 18 7 19 1 19 8 9 1 20 8 20 1 21 8 21 1 22 9 22 1 @MOLECULE ZINC00607971 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1007 2 C2 1.1708 2.0869 0.0021 C.ar 1 <0> -0.0710 3 C3 2.3773 1.4131 -0.0135 C.ar 1 <0> -0.0906 4 C4 2.3974 0.0294 -0.0212 C.ar 1 <0> -0.0206 5 C5 1.2096 -0.6792 -0.0132 C.ar 1 <0> -0.0973 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0177 7 Cl1 -1.4893 -0.8926 0.0121 Cl 1 <0> -0.0399 8 Cl2 3.9130 -0.8168 -0.0414 Cl 1 <0> -0.0570 9 C7 3.6714 2.1853 -0.0227 C.3 1 <0> 0.0967 10 O1 3.3901 3.5863 -0.0128 O.3 1 <0> -0.3585 11 C8 4.5556 4.4132 -0.0205 C.3 1 <0> 0.1220 12 H1 5.3616 3.9002 -0.5451 H 1 <0> 0.0957 13 C9 4.9861 4.7010 1.4192 C.3 1 <0> 0.0716 14 N1 5.4009 3.4525 2.0638 N.pl3 1 <0> -0.4117 15 C10 4.5959 2.5906 2.7585 C.2 1 <0> 0.0302 16 C11 5.3789 1.5784 3.1778 C.2 1 <0> 0.0054 17 N2 6.6280 1.8158 2.7507 N.pl3 1 <0> -0.4718 18 C12 6.6478 2.9340 2.0784 C.cat 1 <0> 0.2862 19 C13 4.2462 5.7110 -0.7212 C.ar 1 <0> -0.1000 20 C14 2.9457 6.1775 -0.7692 C.ar 1 <0> -0.0580 21 C15 2.6612 7.3675 -1.4116 C.ar 1 <0> -0.1019 22 C16 3.6781 8.0931 -2.0070 C.ar 1 <0> -0.0089 23 C17 4.9794 7.6271 -1.9589 C.ar 1 <0> -0.0983 24 C18 5.2644 6.4381 -1.3114 C.ar 1 <0> -0.0131 25 Cl3 6.8983 5.8554 -1.2454 Cl 1 <0> -0.0545 26 Cl4 3.3204 9.5877 -2.8144 Cl 1 <0> -0.0347 27 H2 -0.9592 1.9062 0.0260 H 1 <0> 0.1470 28 H3 1.1557 3.1667 0.0080 H 1 <0> 0.1515 29 H4 1.2248 -1.7590 -0.0191 H 1 <0> 0.1506 30 H5 4.2557 1.9258 0.8601 H 1 <0> 0.0625 31 H6 4.2377 1.9347 -0.9198 H 1 <0> 0.0786 32 H7 5.8203 5.4026 1.4156 H 1 <0> 0.1341 33 H8 4.1501 5.1334 1.9689 H 1 <0> 0.1404 34 H9 3.5364 2.7013 2.9365 H 1 <0> 0.2241 35 H10 5.0575 0.7251 3.7566 H 1 <0> 0.2262 36 H11 7.5177 3.3735 1.6130 H 1 <0> 0.2599 37 H12 2.1518 5.6116 -0.3047 H 1 <0> 0.1528 38 H13 1.6450 7.7312 -1.4494 H 1 <0> 0.1501 39 H14 5.7734 8.1930 -2.4234 H 1 <0> 0.1537 40 H15 7.3950 1.2444 2.9128 H 1 <0> 0.4669 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 1 17 11 12 1 18 11 13 1 19 11 19 1 20 13 14 1 21 13 32 1 22 13 33 1 23 14 18 1 24 14 15 1 25 15 16 2 26 15 34 1 27 16 17 1 28 16 35 1 29 17 18 2 30 17 40 1 31 18 36 1 32 19 24 ar 33 19 20 ar 34 20 21 ar 35 20 37 1 36 21 22 ar 37 21 38 1 38 22 23 ar 39 22 26 1 40 23 24 ar 41 23 39 1 42 24 25 1 @MOLECULE ZINC00967594 26 26 0 0 0 SMALL USER_CHARGES 1-isopropyl-4-methyl-cyclohexa-1,4-diene @ATOM 1 C1 -0.4755 0.8637 -2.5251 C.3 1 <0> -0.1202 2 C2 -0.7216 1.5744 -1.2192 C.2 1 <0> -0.1259 3 C3 -1.5388 2.5831 -1.2055 C.2 1 <0> -0.1629 4 C4 -1.8526 3.3583 0.0387 C.3 1 <0> -0.0529 5 C5 -1.5133 2.5704 1.2681 C.2 1 <0> -0.1130 6 C6 -0.6980 1.5611 1.2537 C.2 1 <0> -0.1610 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0528 8 C8 -2.1479 2.9666 2.5762 C.3 1 <0> -0.0624 9 C9 -1.7582 4.4064 2.9167 C.3 1 <0> -0.1454 10 C10 -3.6698 2.8650 2.4562 C.3 1 <0> -0.1459 11 H1 -1.1984 0.0563 -2.6412 H 1 <0> 0.0663 12 H2 -0.5834 1.5693 -3.3488 H 1 <0> 0.0625 13 H3 0.5335 0.4514 -2.5297 H 1 <0> 0.0628 14 H4 -2.0128 2.8767 -2.1305 H 1 <0> 0.1086 15 H5 -1.2771 4.2841 0.0375 H 1 <0> 0.0828 16 H6 -2.9156 3.5987 0.0514 H 1 <0> 0.0795 17 H7 -0.5038 1.0418 2.1805 H 1 <0> 0.1084 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0781 19 H9 1.0121 1.4570 0.0002 H 1 <0> 0.0834 20 H10 -1.8004 2.2998 3.3654 H 1 <0> 0.0734 21 H11 -2.1058 5.0732 2.1276 H 1 <0> 0.0566 22 H12 -2.2172 4.6930 3.8629 H 1 <0> 0.0567 23 H13 -0.6740 4.4789 3.0022 H 1 <0> 0.0548 24 H14 -3.9475 1.8392 2.2137 H 1 <0> 0.0548 25 H15 -4.1289 3.1516 3.4024 H 1 <0> 0.0569 26 H16 -4.0174 3.5317 1.6671 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 2 13 5 8 1 14 6 7 1 15 6 17 1 16 7 18 1 17 7 19 1 18 8 9 1 19 8 10 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE ZINC01845663 22 21 0 0 0 SMALL USER_CHARGES 2-amino-4-methylsulfonyl-butanoic acid @ATOM 1 C1 -0.9164 1.7018 -4.0593 C.3 1 <0> -0.6552 2 S1 0.0964 1.0076 -2.7240 S.o2 1 <0> 2.4283 3 O1 1.3821 1.6105 -2.7752 O.2 1 <0> -0.9226 4 O2 -0.0051 -0.4089 -2.7728 O.2 1 <0> -0.9308 5 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.6427 6 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1217 7 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0082 8 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1437 9 C5 0.0665 1.1846 2.4845 C.2 1 <0> 0.4548 10 O3 -0.2591 0.2174 3.1314 O.co2 1 <0> -0.6115 11 H2 -2.0063 -0.0317 1.3735 H 1 <0> 0.4370 12 H3 -2.5835 1.3343 2.1262 H 1 <0> 0.4366 13 H4 -0.9269 2.7888 -3.9798 H 1 <0> 0.1308 14 H5 -0.4961 1.4119 -5.0223 H 1 <0> 0.1356 15 H6 -1.9348 1.3216 -3.9781 H 1 <0> 0.1280 16 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.1231 17 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.1479 18 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1022 19 H10 1.0099 1.4631 0.0003 H 1 <0> 0.1301 20 O4 1.1366 1.9076 2.8505 O.co2 1 <0> -0.6956 21 N1 -2.0755 0.9830 1.3162 N.4 1 <0> -0.6278 22 H11 -2.5882 1.2362 0.4634 H 1 <0> 0.4179 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 5 16 1 10 5 17 1 11 6 7 1 12 6 18 1 13 6 19 1 14 7 8 1 15 7 9 1 16 7 21 1 17 9 10 2 18 9 20 1 19 11 21 1 20 12 21 1 21 21 22 1 @MOLECULE ZINC03833952 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.3150 0.4875 0.3582 C.3 1 <0> -0.1996 2 C2 -0.7312 1.5583 1.2434 C.2 1 <0> 0.3612 3 O1 -0.6959 2.7037 0.8624 O.2 1 <0> -0.4525 4 C3 -0.1914 1.1998 2.6040 C.3 1 <0> -0.1243 5 H1 0.1846 0.2735 2.5799 H 1 <0> 0.0880 6 C4 0.8910 2.2195 3.0377 C.3 1 <0> -0.1185 7 C5 0.4096 2.8229 4.3856 C.3 1 <0> -0.1147 8 C6 -0.5226 1.7368 4.9334 C.3 1 <0> -0.0783 9 H2 0.0572 0.9020 5.3271 H 1 <0> 0.0764 10 C7 -1.2917 1.3084 3.6543 C.3 1 <0> -0.0494 11 C8 -2.0434 0.0334 3.9826 C.3 1 <0> -0.1054 12 C9 -3.0834 0.3803 5.0611 C.3 1 <0> -0.1196 13 C10 -2.4236 0.9817 6.2975 C.3 1 <0> -0.0680 14 H3 -1.7790 0.2297 6.7527 H 1 <0> 0.0668 15 C11 -1.5464 2.1961 5.9547 C.3 1 <0> -0.0763 16 H4 -2.1677 2.9845 5.5299 H 1 <0> 0.0825 17 C12 -0.8739 2.7107 7.2092 C.3 1 <0> -0.1123 18 C13 -1.9403 3.1333 8.2204 C.3 1 <0> -0.1161 19 C14 -2.8234 1.9344 8.5754 C.3 1 <0> -0.0684 20 H5 -2.2128 1.1529 9.0278 H 1 <0> 0.0757 21 C15 -3.4934 1.3930 7.3115 C.3 1 <0> -0.0507 22 C16 -4.3403 0.1646 7.6572 C.3 1 <0> -0.1084 23 C17 -5.4702 0.5689 8.6084 C.3 1 <0> -0.1636 24 C18 -4.8580 1.2524 9.8114 C.2 1 <0> 0.3602 25 O2 -5.1286 0.8957 10.9329 O.2 1 <0> -0.4572 26 C19 -3.8974 2.3942 9.5691 C.3 1 <0> -0.1599 27 C20 -4.3853 2.4765 6.7020 C.3 1 <0> -0.1539 28 C21 -2.2820 2.4042 3.2548 C.3 1 <0> -0.1557 29 H6 -2.0912 0.0592 0.8208 H 1 <0> 0.0827 30 H7 -0.5553 -0.2659 0.1500 H 1 <0> 0.0918 31 H8 -1.6509 0.9332 -0.5780 H 1 <0> 0.0811 32 H9 1.8474 1.7146 3.1742 H 1 <0> 0.0675 33 H10 0.9868 3.0051 2.2882 H 1 <0> 0.0782 34 H11 1.2516 2.9840 5.0587 H 1 <0> 0.0672 35 H12 -0.1361 3.7517 4.2194 H 1 <0> 0.0700 36 H13 -2.5452 -0.3414 3.0905 H 1 <0> 0.0638 37 H14 -1.3509 -0.7182 4.3617 H 1 <0> 0.0670 38 H15 -3.7954 1.0974 4.6524 H 1 <0> 0.0715 39 H16 -3.6159 -0.5266 5.3478 H 1 <0> 0.0663 40 H17 -0.2449 3.5665 6.9641 H 1 <0> 0.0663 41 H18 -0.2600 1.9181 7.6371 H 1 <0> 0.0612 42 H19 -2.5566 3.9220 7.7887 H 1 <0> 0.0683 43 H20 -1.4561 3.5065 9.1229 H 1 <0> 0.0642 44 H21 -4.7662 -0.2511 6.7440 H 1 <0> 0.0810 45 H22 -3.7123 -0.5853 8.1380 H 1 <0> 0.0673 46 H23 -5.9729 -0.2468 8.8945 H 1 <0> 0.0784 47 H24 -6.1493 1.2550 8.1022 H 1 <0> 0.1001 48 H25 -3.4631 2.6616 10.4292 H 1 <0> 0.0789 49 H26 -4.4383 3.2450 9.1547 H 1 <0> 0.1008 50 H27 -4.8663 2.0885 5.8041 H 1 <0> 0.0606 51 H28 -5.1471 2.7690 7.4247 H 1 <0> 0.0579 52 H29 -3.7780 3.3438 6.4430 H 1 <0> 0.0643 53 H30 -2.8045 2.1077 2.3454 H 1 <0> 0.0493 54 H31 -3.0046 2.5511 4.0575 H 1 <0> 0.0716 55 H32 -1.7423 3.3343 3.0770 H 1 <0> 0.0647 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 27 1 43 22 23 1 44 22 44 1 45 22 45 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 2 50 24 26 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC03833954 57 60 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 0.3999 0.7287 -1.2623 C.3 1 <0> -0.1992 2 C2 -0.0066 1.4989 -0.0324 C.2 1 <0> 0.3621 3 O1 0.7260 1.5353 0.9269 O.2 1 <0> -0.4536 4 C3 -1.3247 2.2290 -0.0021 C.3 1 <0> -0.1244 5 H1 -1.9937 1.7321 -0.5548 H 1 <0> 0.0880 6 C4 -1.8220 2.3784 1.4574 C.3 1 <0> -0.1186 7 C5 -2.0031 3.9010 1.7045 C.3 1 <0> -0.1148 8 C6 -2.2076 4.4562 0.2908 C.3 1 <0> -0.0791 9 H2 -3.2175 4.2421 -0.0590 H 1 <0> 0.0769 10 C7 -1.1514 3.6541 -0.5168 C.3 1 <0> -0.0487 11 C8 -1.4358 3.8828 -1.9882 C.3 1 <0> -0.1054 12 C9 -1.2072 5.3770 -2.2721 C.3 1 <0> -0.1192 13 C10 -2.0854 6.2520 -1.3843 C.3 1 <0> -0.0678 14 H3 -3.1301 6.0823 -1.6448 H 1 <0> 0.0657 15 C11 -1.8853 5.9268 0.1041 C.3 1 <0> -0.0769 16 H4 -0.8494 6.1154 0.3862 H 1 <0> 0.0848 17 C12 -2.8337 6.7900 0.9374 C.3 1 <0> -0.1119 18 C13 -2.5214 8.2683 0.6963 C.3 1 <0> -0.1158 19 C14 -2.7077 8.5952 -0.7865 C.3 1 <0> -0.0705 20 H5 -3.7394 8.3935 -1.0748 H 1 <0> 0.0697 21 C15 -1.7656 7.7280 -1.6241 C.3 1 <0> -0.0473 22 C16 -1.9543 8.0562 -3.1066 C.3 1 <0> -0.1084 23 C17 -1.6378 9.5336 -3.3470 C.3 1 <0> -0.1537 24 C18 -2.5808 10.3999 -2.5095 C.3 1 <0> 0.1051 25 H6 -3.6123 10.1972 -2.7973 H 1 <0> 0.0518 26 C19 -2.3911 10.0725 -1.0270 C.3 1 <0> -0.1097 27 O2 -2.2857 11.7799 -2.7343 O.3 1 <0> -0.5698 28 C20 -0.3170 8.0086 -1.2196 C.3 1 <0> -0.1527 29 C21 0.2523 4.1594 -0.1774 C.3 1 <0> -0.1561 30 H7 0.0745 -0.2139 -1.1879 H 1 <0> 0.0856 31 H8 -0.0378 1.1956 -2.1446 H 1 <0> 0.0846 32 H9 1.4863 0.7322 -1.3505 H 1 <0> 0.0844 33 H10 -2.7743 1.8631 1.5827 H 1 <0> 0.0673 34 H11 -1.0828 1.9725 2.1480 H 1 <0> 0.0780 35 H12 -2.8802 4.0896 2.3236 H 1 <0> 0.0670 36 H13 -1.1092 4.3267 2.1605 H 1 <0> 0.0697 37 H14 -2.4689 3.6167 -2.2118 H 1 <0> 0.0664 38 H15 -0.7587 3.2822 -2.5955 H 1 <0> 0.0636 39 H16 -1.4408 5.5813 -3.3170 H 1 <0> 0.0642 40 H17 -0.1605 5.6182 -2.0870 H 1 <0> 0.0701 41 H18 -3.8635 6.5838 0.6458 H 1 <0> 0.0607 42 H19 -2.7018 6.5584 1.9944 H 1 <0> 0.0635 43 H20 -1.4911 8.4740 0.9868 H 1 <0> 0.0662 44 H21 -3.1960 8.8838 1.2915 H 1 <0> 0.0618 45 H22 -1.2828 7.4391 -3.7036 H 1 <0> 0.0691 46 H23 -2.9858 7.8542 -3.3950 H 1 <0> 0.0618 47 H24 -0.6063 9.7359 -3.0586 H 1 <0> 0.0739 48 H25 -1.7721 9.7668 -4.4033 H 1 <0> 0.0616 49 H26 -1.3593 10.2745 -0.7394 H 1 <0> 0.0730 50 H27 -3.0622 10.6899 -0.4298 H 1 <0> 0.0672 51 H28 -2.3847 12.0584 -3.6550 H 1 <0> 0.3773 52 H29 0.3533 7.3901 -1.8165 H 1 <0> 0.0555 53 H30 -0.0893 9.0608 -1.3906 H 1 <0> 0.0598 54 H31 -0.1829 7.7749 -0.1634 H 1 <0> 0.0611 55 H32 0.9914 3.5732 -0.7233 H 1 <0> 0.0498 56 H33 0.3392 5.2084 -0.4608 H 1 <0> 0.0718 57 H34 0.4262 4.0568 0.8937 H 1 <0> 0.0644 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC04521870 59 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4139 1.8903 1.0733 C.3 1 <0> -0.1531 2 C2 -1.1620 0.3894 0.9163 C.3 1 <0> -0.1263 3 C3 -2.5002 -0.3425 0.7961 C.3 1 <0> -0.1200 4 C4 -2.2483 -1.8434 0.6392 C.3 1 <0> -0.1181 5 C5 -3.5865 -2.5753 0.5189 C.3 1 <0> -0.1439 6 C6 -3.3346 -4.0763 0.3620 C.3 1 <0> 0.1328 7 H1 -2.7186 -4.4297 1.1889 H 1 <0> 0.1053 8 C7 -4.6510 -4.8098 0.3669 C.2 1 <0> -0.1750 9 C8 -4.9609 -5.6059 -0.6263 C.2 1 <0> -0.1550 10 C9 -6.2773 -6.3394 -0.6214 C.3 1 <0> 0.1429 11 H2 -6.0955 -7.4121 -0.5541 H 1 <0> 0.0787 12 C10 -7.0386 -6.0307 -1.9132 C.3 1 <0> -0.0955 13 H3 -7.1851 -4.9542 -2.0012 H 1 <0> 0.0914 14 C11 -8.4002 -6.7311 -1.8741 C.3 1 <0> 0.1088 15 H4 -8.9702 -6.4703 -2.7658 H 1 <0> 0.0716 16 C12 -9.1621 -6.2730 -0.6267 C.3 1 <0> -0.1750 17 C13 -8.3188 -6.5724 0.6155 C.3 1 <0> 0.2753 18 H5 -8.1639 -7.6480 0.6990 H 1 <0> 0.0580 19 O1 -7.0544 -5.9165 0.5008 O.3 1 <0> -0.4079 20 O2 -8.9987 -6.0970 1.7790 O.3 1 <0> -0.5486 21 O3 -8.2086 -8.1464 -1.8263 O.3 1 <0> -0.5595 22 C14 -6.2359 -6.5372 -3.1132 C.3 1 <0> -0.0898 23 C15 -6.9249 -6.1251 -4.3885 C.2 1 <0> -0.1786 24 C16 -6.2558 -5.4906 -5.3190 C.2 1 <0> -0.1349 25 C17 -4.7637 -5.3214 -5.1915 C.3 1 <0> -0.1050 26 C18 -4.0811 -5.8439 -6.4572 C.3 1 <0> -0.0862 27 C19 -2.5663 -5.6720 -6.3277 C.3 1 <0> -0.1829 28 C20 -1.8940 -6.1867 -7.5743 C.2 1 <0> 0.4875 29 O4 -2.5643 -6.6482 -8.4822 O.co2 1 <0> -0.7004 30 O5 -0.6798 -6.1416 -7.6750 O.co2 1 <0> -0.7089 31 O6 -2.6585 -4.3192 -0.8733 O.3 1 <0> -0.5557 32 H6 -0.4606 2.4118 1.1589 H 1 <0> 0.0524 33 H7 -1.9539 2.2612 0.2021 H 1 <0> 0.0533 34 H8 -2.0068 2.0674 1.9706 H 1 <0> 0.0516 35 H9 -0.5692 0.2124 0.0190 H 1 <0> 0.0626 36 H10 -0.6221 0.0186 1.7876 H 1 <0> 0.0596 37 H11 -3.0931 -0.1655 1.6935 H 1 <0> 0.0582 38 H12 -3.0402 0.0283 -0.0751 H 1 <0> 0.0605 39 H13 -1.6554 -2.0205 -0.2582 H 1 <0> 0.0708 40 H14 -1.7083 -2.2143 1.5104 H 1 <0> 0.0600 41 H15 -4.1793 -2.3983 1.4163 H 1 <0> 0.0702 42 H16 -4.1264 -2.2045 -0.3523 H 1 <0> 0.0663 43 H17 -5.3389 -4.6791 1.1891 H 1 <0> 0.1246 44 H18 -4.2729 -5.7366 -1.4485 H 1 <0> 0.1354 45 H19 -9.3515 -5.2013 -0.6887 H 1 <0> 0.0878 46 H20 -10.1095 -6.8081 -0.5615 H 1 <0> 0.0815 47 H21 -8.5210 -6.2534 2.6051 H 1 <0> 0.3857 48 H22 -9.0312 -8.6540 -1.7997 H 1 <0> 0.3780 49 H23 -5.2338 -6.1091 -3.0869 H 1 <0> 0.0841 50 H24 -6.1677 -7.6243 -3.0720 H 1 <0> 0.0798 51 H25 -7.9704 -6.3528 -4.5354 H 1 <0> 0.1020 52 H26 -6.7734 -5.0888 -6.1775 H 1 <0> 0.1061 53 H27 -4.5277 -4.2653 -5.0610 H 1 <0> 0.0638 54 H28 -4.4069 -5.8828 -4.3280 H 1 <0> 0.0701 55 H29 -4.3172 -6.9000 -6.5877 H 1 <0> 0.0586 56 H30 -4.4380 -5.2824 -7.3206 H 1 <0> 0.0578 57 H31 -2.3303 -4.6159 -6.1972 H 1 <0> 0.0548 58 H32 -2.2095 -6.2335 -5.4642 H 1 <0> 0.0555 59 H33 -3.1496 -4.0291 -1.6541 H 1 <0> 0.3766 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 8 1 19 6 31 1 20 8 9 2 21 8 43 1 22 9 10 1 23 9 44 1 24 10 11 1 25 10 19 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 22 1 30 14 15 1 31 14 16 1 32 14 21 1 33 16 17 1 34 16 45 1 35 16 46 1 36 17 18 1 37 17 19 1 38 17 20 1 39 20 47 1 40 21 48 1 41 22 23 1 42 22 49 1 43 22 50 1 44 23 24 2 45 23 51 1 46 24 25 1 47 24 52 1 48 25 26 1 49 25 53 1 50 25 54 1 51 26 27 1 52 26 55 1 53 26 56 1 54 27 28 1 55 27 57 1 56 27 58 1 57 28 29 2 58 28 30 1 59 31 59 1 @MOLECULE ZINC03869768 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9745 -0.2752 -0.9649 C.ar 1 <0> -0.0474 2 C2 2.1550 0.4346 -0.9693 C.ar 1 <0> -0.1488 3 C3 2.3800 1.4188 -0.0145 C.ar 1 <0> 0.1280 4 C4 1.4162 1.6917 0.9485 C.ar 1 <0> -0.1504 5 C5 0.2327 0.9869 0.9606 C.ar 1 <0> -0.0665 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0625 7 C7 -1.2634 -0.7608 0.0105 C.2 1 <0> 0.1356 8 C8 -1.2167 -2.1184 -0.0957 C.2 1 <0> -0.0454 9 C9 -2.4259 -2.8610 -0.0886 C.2 1 <0> 0.4007 10 O1 -2.4232 -4.0781 -0.1814 O.2 1 <0> -0.4492 11 C10 -3.6832 -2.1065 0.0355 C.ar 1 <0> -0.2689 12 C11 -4.9234 -2.7585 0.0517 C.ar 1 <0> 0.2243 13 C12 -6.0821 -2.0144 0.1703 C.ar 1 <0> -0.2086 14 C13 -6.0155 -0.6287 0.2722 C.ar 1 <0> 0.1994 15 C14 -4.7926 0.0230 0.2564 C.ar 1 <0> -0.1859 16 C15 -3.6188 -0.7060 0.1392 C.ar 1 <0> 0.1873 17 O2 -2.4200 -0.0864 0.1283 O.3 1 <0> -0.1981 18 O3 -7.1599 0.0925 0.3877 O.3 1 <0> -0.4869 19 O4 -4.9864 -4.1104 -0.0487 O.3 1 <0> -0.4727 20 O5 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.4492 21 O6 3.5454 2.1157 -0.0224 O.3 1 <0> -0.4978 22 H1 0.7987 -1.0369 -1.7101 H 1 <0> 0.1366 23 H2 2.9071 0.2256 -1.7157 H 1 <0> 0.1375 24 H3 1.5954 2.4572 1.6889 H 1 <0> 0.1366 25 H4 -0.5157 1.1995 1.7097 H 1 <0> 0.1340 26 H5 -7.0416 -2.5100 0.1835 H 1 <0> 0.1512 27 H6 -4.7536 1.0994 0.3359 H 1 <0> 0.1553 28 H7 -7.4448 0.2345 1.3008 H 1 <0> 0.4049 29 H8 -4.9577 -4.5698 0.8018 H 1 <0> 0.4037 30 H9 -0.0926 -3.7187 -0.2778 H 1 <0> 0.4073 31 H10 3.5195 2.9194 -0.5594 H 1 <0> 0.3958 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC03953999 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 0.4482 3.5264 1.2961 C.3 1 <0> 0.0961 2 C2 1.1462 3.0862 0.0077 C.3 1 <0> 0.1008 3 H1 0.5553 3.4023 -0.8520 H 1 <0> 0.0736 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0938 5 H2 1.8416 1.2415 0.8798 H 1 <0> 0.0749 6 C4 2.0388 1.1339 -1.2656 C.3 1 <0> 0.0838 7 H3 1.4588 1.4100 -2.1463 H 1 <0> 0.0749 8 C5 3.3961 1.8428 -1.3031 C.3 1 <0> 0.0519 9 H4 3.9959 1.5284 -0.4489 H 1 <0> 0.0729 10 C6 3.1744 3.3564 -1.2433 C.3 1 <0> 0.2907 11 H5 2.6102 3.6762 -2.1193 H 1 <0> 0.0545 12 O1 2.4429 3.6829 -0.0599 O.3 1 <0> -0.3612 13 O2 4.4384 4.0226 -1.2212 O.3 1 <0> -0.7288 14 P1 4.6661 5.4918 -1.8391 P.3 1 <0> 2.1165 15 O3 4.2283 5.5058 -3.2528 O.2 1 <0> -1.1572 16 O4 4.0768 1.5073 -2.5139 O.3 1 <0> -0.5663 17 O5 2.2387 -0.2809 -1.2470 O.3 1 <0> -0.5672 18 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5551 19 O7 0.2129 4.9352 1.2530 O.3 1 <0> -0.5485 20 H6 -0.5025 3.0020 1.3917 H 1 <0> 0.0633 21 H7 1.0813 3.2898 2.1513 H 1 <0> 0.0500 22 H8 4.9435 1.9260 -2.6069 H 1 <0> 0.3998 23 H9 2.7103 -0.6217 -2.0194 H 1 <0> 0.3885 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3818 25 H11 -0.2278 5.2846 2.0396 H 1 <0> 0.3703 26 O8 3.8078 6.5654 -1.0008 O.3 1 <0> -1.1814 27 O9 6.2284 5.8722 -1.7573 O.3 1 <0> -1.1726 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 22 1 25 17 23 1 26 18 24 1 27 19 25 1 @MOLECULE ZINC05966178 14 14 0 0 0 SMALL USER_CHARGES 1-methylimidazolidine-2,4-dione @ATOM 1 C1 -0.4732 1.3942 -2.5587 C.3 1 <0> 0.1178 2 N1 -0.7783 1.6001 -1.1407 N.am 1 <0> -0.6321 3 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0529 4 C3 -0.7777 1.6022 1.2105 C.2 1 <0> 0.5255 5 O1 -0.5109 1.4245 2.3796 O.2 1 <0> -0.4710 6 N2 -1.8187 2.2991 0.7042 N.am 1 <0> -0.6961 7 C4 -1.8126 2.2950 -0.6337 C.2 1 <0> 0.7044 8 O2 -2.6481 2.8563 -1.3148 O.2 1 <0> -0.5435 9 H1 0.4366 0.7832 -2.6530 H 1 <0> 0.0882 10 H2 -0.3129 2.3681 -3.0444 H 1 <0> 0.0709 11 H3 -1.3143 0.8768 -3.0433 H 1 <0> 0.0709 12 H4 0.0114 -0.0133 -0.0300 H 1 <0> 0.1238 13 H5 1.0148 1.4767 -0.0315 H 1 <0> 0.1238 14 H6 -2.5391 2.7814 1.3813 H 1 <0> 0.4644 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 5 2 11 4 6 am 12 6 7 am 13 6 14 1 14 7 8 2 @MOLECULE ZINC18269576 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0226 1.8159 0.0120 C.3 1 <0> -0.1335 2 C2 1.4169 2.3296 0.0010 C.3 1 <0> 0.1012 3 H1 1.4169 3.3972 0.2208 H 1 <0> 0.0902 4 C3 2.0734 2.0990 -1.3521 C.3 1 <0> 0.1122 5 H2 1.3526 2.3159 -2.1405 H 1 <0> 0.0806 6 C4 2.5530 0.6549 -1.4953 C.3 1 <0> -0.1274 7 S1 1.1038 -0.4306 -1.6814 S.3 1 <0> -0.1433 8 S2 0.0021 -0.0041 0.0020 S.3 1 <0> -0.1272 9 O1 3.1920 2.9782 -1.4858 O.3 1 <0> -0.5509 10 O2 2.1662 1.6446 1.0067 O.3 1 <0> -0.5450 11 H3 -0.5296 2.1693 0.9099 H 1 <0> 0.1277 12 H4 -0.5466 2.1788 -0.8722 H 1 <0> 0.1068 13 H5 3.1903 0.5673 -2.3752 H 1 <0> 0.1193 14 H6 3.1135 0.3664 -0.6061 H 1 <0> 0.1180 15 H7 3.6635 2.8900 -2.3254 H 1 <0> 0.3864 16 H8 1.8238 1.7653 1.9029 H 1 <0> 0.3850 @BOND 1 1 8 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 8 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC24629762 8 7 0 0 0 SMALL USER_CHARGES phosphonoformic acid @ATOM 1 C1 -0.8671 2.0608 1.5026 C.2 1 <0> -0.0780 2 O1 -0.2818 2.7591 2.2962 O.co2 1 <0> -0.6463 3 O2 -2.1456 1.7179 1.7254 O.co2 1 <0> -0.8005 4 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.2480 5 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -1.0980 6 O4 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1227 7 O5 -0.7967 2.0091 -1.2942 O.3 1 <0> -0.9227 8 H1 -0.4268 1.7539 -2.2982 H 1 <0> 0.4202 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 4 5 2 5 4 6 1 6 4 7 1 7 7 8 1 @MOLECULE ZINC12495776 64 63 0 0 0 SMALL USER_CHARGES (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-(2-hydroxyethyl)icosa-6,8,10,14-tetraenamide @ATOM 1 C1 7.3426 -4.6561 10.7084 C.3 1 <0> -0.1542 2 C2 6.3086 -5.7564 10.4614 C.3 1 <0> -0.1259 3 C3 5.3380 -5.3077 9.3670 C.3 1 <0> -0.1213 4 C4 4.3039 -6.4080 9.1200 C.3 1 <0> -0.1142 5 C5 3.3333 -5.9593 8.0257 C.3 1 <0> -0.1026 6 C6 2.3148 -7.0431 7.7824 C.2 1 <0> -0.1585 7 C7 1.0361 -6.7612 7.8229 C.2 1 <0> -0.1549 8 C8 0.5837 -5.3287 7.9423 C.3 1 <0> -0.1287 9 C9 -0.4173 -5.0155 6.8283 C.3 1 <0> 0.1423 10 H1 0.0288 -5.2513 5.8621 H 1 <0> 0.1021 11 C10 -0.7762 -3.5525 6.8722 C.2 1 <0> -0.1801 12 C11 -0.5311 -2.7742 5.8183 C.2 1 <0> -0.1109 13 C12 -0.8800 -1.3523 5.8610 C.2 1 <0> -0.1143 14 C13 -0.6319 -0.5646 4.7943 C.2 1 <0> -0.1249 15 C14 -0.9808 0.8573 4.8370 C.2 1 <0> -0.1122 16 C15 -0.6490 1.6557 3.8225 C.2 1 <0> -0.1807 17 C16 -0.0386 1.0733 2.5738 C.3 1 <0> 0.1277 18 H2 -0.0279 -0.0141 2.6477 H 1 <0> 0.1081 19 C17 1.3939 1.5880 2.4184 C.3 1 <0> -0.1476 20 C18 2.0555 0.9017 1.2217 C.3 1 <0> -0.1011 21 C19 3.4879 1.4164 1.0664 C.3 1 <0> -0.1402 22 C20 4.1396 0.7404 -0.1123 C.2 1 <0> 0.5099 23 O1 3.5194 -0.0730 -0.7640 O.2 1 <0> -0.5385 24 N1 5.4116 1.0397 -0.4423 N.am 1 <0> -0.7288 25 C21 6.0451 0.3825 -1.5881 C.3 1 <0> 0.1177 26 C22 7.4775 0.8973 -1.7435 C.3 1 <0> 0.0629 27 O2 8.2505 0.5046 -0.6076 O.3 1 <0> -0.5723 28 O3 -0.8116 1.4659 1.4379 O.3 1 <0> -0.5522 29 O4 -1.5966 -5.8011 7.0130 O.3 1 <0> -0.5543 30 H3 7.8955 -4.4640 9.7888 H 1 <0> 0.0535 31 H4 6.8350 -3.7447 11.0243 H 1 <0> 0.0532 32 H5 8.0341 -4.9757 11.4880 H 1 <0> 0.0536 33 H6 5.7558 -5.9485 11.3809 H 1 <0> 0.0605 34 H7 6.8162 -6.6677 10.1454 H 1 <0> 0.0608 35 H8 5.8908 -5.1156 8.4475 H 1 <0> 0.0615 36 H9 4.8304 -4.3963 9.6830 H 1 <0> 0.0606 37 H10 3.7511 -6.6001 10.0396 H 1 <0> 0.0617 38 H11 4.8116 -7.3194 8.8041 H 1 <0> 0.0621 39 H12 3.8862 -5.7672 7.1062 H 1 <0> 0.0689 40 H13 2.8257 -5.0479 8.3416 H 1 <0> 0.0743 41 H14 2.6391 -8.0521 7.5747 H 1 <0> 0.1096 42 H15 0.3062 -7.5555 7.7707 H 1 <0> 0.1137 43 H16 1.4452 -4.6670 7.8532 H 1 <0> 0.0873 44 H17 0.1080 -5.1775 8.9113 H 1 <0> 0.0740 45 H18 -1.2321 -3.1347 7.7577 H 1 <0> 0.1155 46 H19 -0.0753 -3.1921 4.9328 H 1 <0> 0.1166 47 H20 -1.3358 -0.9345 6.7464 H 1 <0> 0.1165 48 H21 -0.1761 -0.9824 3.9088 H 1 <0> 0.1212 49 H22 -1.5068 1.2589 5.6904 H 1 <0> 0.1182 50 H23 -0.8177 2.7199 3.8953 H 1 <0> 0.1188 51 H24 1.9598 1.3661 3.3232 H 1 <0> 0.0733 52 H25 1.3770 2.6657 2.2556 H 1 <0> 0.0679 53 H26 1.4895 1.1237 0.3170 H 1 <0> 0.0782 54 H27 2.0723 -0.1759 1.3846 H 1 <0> 0.0693 55 H28 3.4711 2.4941 0.9036 H 1 <0> 0.0925 56 H29 4.0538 1.1945 1.9712 H 1 <0> 0.0928 57 H30 5.9076 1.6903 0.0789 H 1 <0> 0.4032 58 H31 6.0619 -0.6951 -1.4253 H 1 <0> 0.0752 59 H32 5.4791 0.6045 -2.4929 H 1 <0> 0.0825 60 H33 7.9190 0.4760 -2.6466 H 1 <0> 0.0648 61 H34 7.4668 1.9847 -1.8174 H 1 <0> 0.0539 62 H35 9.1716 0.7976 -0.6383 H 1 <0> 0.3840 63 H36 -0.9283 2.4221 1.3530 H 1 <0> 0.3737 64 H37 -2.0469 -5.6429 7.8540 H 1 <0> 0.3750 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 2 18 6 41 1 19 7 8 1 20 7 42 1 21 8 9 1 22 8 43 1 23 8 44 1 24 9 10 1 25 9 11 1 26 9 29 1 27 11 12 2 28 11 45 1 29 12 13 1 30 12 46 1 31 13 14 2 32 13 47 1 33 14 15 1 34 14 48 1 35 15 16 2 36 15 49 1 37 16 17 1 38 16 50 1 39 17 18 1 40 17 19 1 41 17 28 1 42 19 20 1 43 19 51 1 44 19 52 1 45 20 21 1 46 20 53 1 47 20 54 1 48 21 22 1 49 21 55 1 50 21 56 1 51 22 23 2 52 22 24 am 53 24 25 1 54 24 57 1 55 25 26 1 56 25 58 1 57 25 59 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 62 1 62 28 63 1 63 29 64 1 @MOLECULE ZINC26750109 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1223 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0514 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1646 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0719 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1613 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1715 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0546 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0737 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0458 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0426 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5805 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.5068 13 O3 0.6664 5.0675 1.2722 O.3 1 <0> -0.7191 14 P1 1.3407 5.9472 2.4399 P.3 1 <0> 2.1550 15 O4 0.7617 5.5055 3.8271 O.2 1 <0> -1.1739 16 O5 2.8921 5.7292 2.4283 O.3 1 <0> -1.2259 17 O6 1.0246 7.4629 2.2007 O.3 1 <0> -1.1876 18 O7 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7053 19 P2 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1743 20 O8 -2.4707 5.7596 1.5419 O.2 1 <0> -1.1922 21 O9 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2227 22 O10 -3.1363 4.9078 3.8607 O.3 1 <0> -1.1902 23 O11 -0.0377 1.1059 2.4245 O.3 1 <0> -0.7387 24 P3 -0.7263 0.1615 3.5318 P.3 1 <0> 2.1991 25 O12 -2.0124 0.8375 4.0573 O.2 1 <0> -1.0749 26 O13 -1.0832 -1.2009 2.8967 O.3 1 <0> -1.1294 27 O14 0.2972 -0.0674 4.7534 O.3 1 <0> -0.8924 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5238 29 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0592 30 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0786 31 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3633 32 H8 1.1102 3.3433 -1.9887 H 1 <0> 0.3278 33 H9 -0.0521 -0.6285 5.4592 H 1 <0> 0.3941 34 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3522 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 18 1 10 5 29 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 30 1 19 11 31 1 20 12 32 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 19 1 26 19 20 2 27 19 21 1 28 19 22 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 27 33 1 34 28 34 1 @MOLECULE ZINC00599734 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1312 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1023 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2539 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2222 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1807 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4672 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.2001 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4743 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4431 10 O1 -2.2676 -0.9282 3.4146 O.2 1 <0> -0.8127 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0965 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5691 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4278 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0767 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1250 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0697 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1241 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0463 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0296 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.3931 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2588 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> -0.0047 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> 0.4702 24 F1 1.1078 0.8906 -4.7913 F 1 <0> -0.1659 25 F2 -0.0176 -0.7151 -5.9636 F 1 <0> -0.1584 26 F3 -1.1765 0.8580 -4.7799 F 1 <0> -0.1653 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1073 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1064 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0963 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1921 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2188 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1350 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1833 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1299 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1407 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1409 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1403 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.1309 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.1318 40 H15 0.0466 -2.4996 2.0368 H 1 <0> 0.4509 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 40 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 25 1 42 23 26 1 @MOLECULE ZINC19230149 14 14 0 0 0 SMALL USER_CHARGES 6-oxo-1H-pyridine-3-carboxylic acid @ATOM 1 C1 0.0437 3.8237 0.0222 C.2 1 <0> 0.0348 2 C2 0.1263 5.1807 0.0286 C.2 1 <0> -0.2825 3 C3 1.3913 5.7983 0.0198 C.2 1 <0> 0.5146 4 O1 1.4705 7.0153 0.0260 O.2 1 <0> -0.5822 5 N1 2.5136 5.0565 0.0051 N.am 1 <0> -0.6135 6 H1 3.4976 5.5480 -0.0064 H 1 <0> 0.4337 7 C4 2.4571 3.7121 0.0042 C.2 1 <0> 0.1553 8 C5 1.2384 3.0629 0.0067 C.2 1 <0> -0.2288 9 C6 1.1813 1.5909 -0.0007 C.2 1 <0> 0.5056 10 O2 2.2093 0.9430 -0.0140 O.co2 1 <0> -0.6379 11 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7533 12 H2 -0.9185 3.3331 0.0284 H 1 <0> 0.1414 13 H3 -0.7719 5.7803 0.0408 H 1 <0> 0.1416 14 H4 3.3711 3.1368 -0.0030 H 1 <0> 0.1711 @BOND 1 1 8 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 13 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 1 10 7 8 2 11 7 14 1 12 8 9 1 13 9 10 2 14 9 11 1 @MOLECULE ZINC02168694 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0266 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2902 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1438 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1890 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0937 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1359 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.0846 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0917 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.7026 10 S1 -1.3489 -3.1096 -0.3761 S.o2 1 <0> 2.7535 11 O3 -1.8758 -3.5877 0.8927 O.2 1 <0> -1.0611 12 O4 -2.0152 -1.8943 -0.8178 O.2 1 <0> -1.0727 13 O5 -1.3721 -4.1442 -1.3985 O.3 1 <0> -1.0821 14 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1577 15 H1 2.6705 1.3580 -3.8321 H 1 <0> 0.1134 16 C9 1.3965 0.5498 -5.3698 C.3 1 <0> 0.0461 17 O6 1.9356 1.4363 -6.3524 O.3 1 <0> -0.5669 18 O7 3.5755 -0.2715 -4.7234 O.3 1 <0> -0.5473 19 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0524 20 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0566 21 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1003 22 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1368 23 H6 2.3175 -2.3124 -4.0537 H 1 <0> 0.1304 24 H7 1.3136 -3.6837 -2.2735 H 1 <0> 0.1487 25 H8 1.1963 -0.4197 -5.8259 H 1 <0> 0.0547 26 H9 0.4686 0.9648 -4.9762 H 1 <0> 0.0606 27 H10 1.3499 1.5911 -7.1062 H 1 <0> 0.3788 28 H11 3.4118 -1.1498 -5.0933 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 23 1 14 7 8 ar 15 7 24 1 16 8 9 1 17 9 10 1 18 10 11 2 19 10 12 2 20 10 13 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 1 25 16 25 1 26 16 26 1 27 17 27 1 28 18 28 1 @MOLECULE ZINC01599375 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1195 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1195 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0753 4 O1 -1.4139 -1.9625 0.0050 O.3 1 <0> -0.5766 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0753 6 O2 1.3973 3.4842 0.0074 O.3 1 <0> -0.5766 7 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0720 8 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0720 9 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0720 10 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0720 11 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0473 12 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0472 13 H7 -2.2919 -2.3678 0.0112 H 1 <0> 0.3823 14 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0473 15 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0472 16 H10 2.2753 3.8895 0.0012 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 13 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE ZINC08195649 59 58 0 0 0 SMALL USER_CHARGES (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol @ATOM 1 C1 -8.9173 14.7125 9.3865 C.3 1 <0> -0.1549 2 C2 -8.2973 14.2375 8.0709 C.3 1 <0> -0.1261 3 C3 -8.1854 12.7117 8.0814 C.3 1 <0> -0.1214 4 C4 -7.5654 12.2367 6.7658 C.3 1 <0> -0.1212 5 C5 -7.4535 10.7108 6.7763 C.3 1 <0> -0.1209 6 C6 -6.8335 10.2358 5.4607 C.3 1 <0> -0.1206 7 C7 -6.7216 8.7100 5.4712 C.3 1 <0> -0.1210 8 C8 -6.1015 8.2350 4.1556 C.3 1 <0> -0.1206 9 C9 -5.9896 6.7091 4.1661 C.3 1 <0> -0.1214 10 C10 -5.3696 6.2341 2.8505 C.3 1 <0> -0.1205 11 C11 -5.2577 4.7083 2.8610 C.3 1 <0> -0.1222 12 C12 -4.6377 4.2333 1.5454 C.3 1 <0> -0.1161 13 C13 -4.5258 2.7074 1.5559 C.3 1 <0> -0.1096 14 C14 -3.9151 2.2396 0.2601 C.2 1 <0> -0.0558 15 C15 -2.8450 1.4840 0.2754 C.2 1 <0> -0.2772 16 C16 -2.2343 1.0162 -1.0204 C.3 1 <0> 0.1309 17 H1 -2.8159 1.4036 -1.8569 H 1 <0> 0.1446 18 C17 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0075 19 H2 -0.7938 2.6165 -1.0898 H 1 <0> 0.1567 20 C18 -0.1755 1.0519 -2.4354 C.3 1 <0> 0.0552 21 O1 1.1257 1.6239 -2.5827 O.3 1 <0> -0.5821 22 O2 -2.2365 -0.4123 -1.0597 O.3 1 <0> -0.5329 23 H3 -9.9099 14.2762 9.4989 H 1 <0> 0.0537 24 H4 -8.2868 14.4002 10.2190 H 1 <0> 0.0535 25 H5 -8.9971 15.7996 9.3790 H 1 <0> 0.0544 26 H6 -7.3048 14.6739 7.9586 H 1 <0> 0.0602 27 H7 -8.9278 14.5499 7.2385 H 1 <0> 0.0605 28 H8 -9.1779 12.2753 8.1938 H 1 <0> 0.0609 29 H9 -7.5549 12.3993 8.9139 H 1 <0> 0.0606 30 H10 -6.5729 12.6730 6.6535 H 1 <0> 0.0604 31 H11 -8.1959 12.5490 5.9334 H 1 <0> 0.0608 32 H12 -8.4460 10.2745 6.8887 H 1 <0> 0.0609 33 H13 -6.8230 10.3985 7.6088 H 1 <0> 0.0604 34 H14 -5.8409 10.6721 5.3484 H 1 <0> 0.0602 35 H15 -7.4640 10.5482 4.6283 H 1 <0> 0.0609 36 H16 -7.7141 8.2736 5.5836 H 1 <0> 0.0612 37 H17 -6.0910 8.3976 6.3037 H 1 <0> 0.0604 38 H18 -5.1090 8.6713 4.0433 H 1 <0> 0.0601 39 H19 -6.7321 8.5473 3.3232 H 1 <0> 0.0612 40 H20 -6.9822 6.2728 4.2785 H 1 <0> 0.0622 41 H21 -5.3591 6.3968 4.9986 H 1 <0> 0.0606 42 H22 -4.3771 6.6704 2.7382 H 1 <0> 0.0602 43 H23 -6.0001 6.5465 2.0181 H 1 <0> 0.0627 44 H24 -6.2502 4.2719 2.9734 H 1 <0> 0.0654 45 H25 -4.6272 4.3959 3.6935 H 1 <0> 0.0621 46 H26 -3.6452 4.6696 1.4331 H 1 <0> 0.0623 47 H27 -5.2682 4.5456 0.7130 H 1 <0> 0.0683 48 H28 -5.5183 2.2711 1.6683 H 1 <0> 0.0894 49 H29 -3.8953 2.3951 2.3884 H 1 <0> 0.0724 50 H30 -4.3596 2.5271 -0.6812 H 1 <0> 0.1231 51 H31 -2.4005 1.1965 1.2168 H 1 <0> 0.1177 52 H32 -0.0957 -0.0351 -2.4279 H 1 <0> 0.0795 53 H33 -0.8060 1.3642 -3.2679 H 1 <0> 0.0969 54 H34 1.5792 1.3655 -3.3967 H 1 <0> 0.4119 55 H35 0.0021 -0.0041 0.0020 H 1 <0> 0.4297 56 H36 0.9253 1.3792 0.0006 H 1 <0> 0.4483 57 H37 -1.7367 -0.8262 -0.3428 H 1 <0> 0.3707 58 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6429 59 H38 -0.4761 1.3157 0.8986 H 1 <0> 0.4390 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 14 1 39 13 48 1 40 13 49 1 41 14 15 2 42 14 50 1 43 15 16 1 44 15 51 1 45 16 17 1 46 16 18 1 47 16 22 1 48 18 19 1 49 18 20 1 50 18 58 1 51 20 21 1 52 20 52 1 53 20 53 1 54 21 54 1 55 22 57 1 56 55 58 1 57 56 58 1 58 58 59 1 @MOLECULE ZINC06037057 60 63 0 0 0 SMALL USER_CHARGES 17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 0.0495 -0.3280 2.6207 C.3 1 <0> -0.1958 2 C2 -1.1929 0.4257 2.1422 C.3 1 <0> 0.0811 3 H1 -1.8287 -0.2489 1.5687 H 1 <0> 0.1078 4 C3 -0.7681 1.6004 1.2587 C.3 1 <0> 0.1105 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1508 6 C5 -0.7938 1.6152 -1.2257 C.3 1 <0> -0.1149 7 C6 -1.5223 2.8434 -0.6692 C.3 1 <0> -0.0820 8 H2 -0.8277 3.6747 -0.5486 H 1 <0> 0.0760 9 C7 -1.9964 2.3260 0.7160 C.3 1 <0> -0.0355 10 C8 -2.4788 3.5254 1.5079 C.3 1 <0> -0.0907 11 C9 -3.7062 4.0933 0.7753 C.3 1 <0> -0.1206 12 C10 -3.3708 4.4651 -0.6649 C.3 1 <0> -0.0705 13 H3 -2.6438 5.2772 -0.6593 H 1 <0> 0.0721 14 C11 -2.7619 3.2778 -1.4283 C.3 1 <0> -0.0754 15 H4 -3.4778 2.4566 -1.4649 H 1 <0> 0.0828 16 C12 -2.3901 3.7292 -2.8414 C.3 1 <0> -0.1156 17 C13 -3.6470 4.2089 -3.5702 C.3 1 <0> -0.1150 18 C14 -4.2639 5.3832 -2.8078 C.3 1 <0> -0.0716 19 H5 -5.1607 5.7224 -3.3263 H 1 <0> 0.0695 20 C15 -4.6317 4.9354 -1.3913 C.3 1 <0> -0.0482 21 C16 -5.2501 6.1103 -0.6306 C.3 1 <0> -0.1087 22 C17 -4.2390 7.2562 -0.5548 C.3 1 <0> -0.1532 23 C18 -3.8683 7.7041 -1.9700 C.3 1 <0> 0.1051 24 H6 -4.7639 8.0447 -2.4896 H 1 <0> 0.0509 25 C19 -3.2526 6.5290 -2.7321 C.3 1 <0> -0.1104 26 O1 -2.9230 8.7734 -1.8990 O.3 1 <0> -0.5696 27 C20 -5.6380 3.7853 -1.4643 C.3 1 <0> -0.1485 28 C21 -3.1451 1.3324 0.5313 C.3 1 <0> -0.1541 29 O2 0.0558 2.5044 1.9977 O.3 1 <0> -0.5492 30 O3 -1.9168 0.9169 3.2721 O.3 1 <0> -0.5518 31 H7 0.6853 0.3466 3.1942 H 1 <0> 0.0587 32 H8 -0.2531 -1.1649 3.2501 H 1 <0> 0.0680 33 H9 0.6017 -0.7026 1.7588 H 1 <0> 0.0686 34 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0698 35 H11 1.0060 1.4735 0.0004 H 1 <0> 0.0732 36 H12 -0.1077 1.9019 -2.0226 H 1 <0> 0.0658 37 H13 -1.5052 0.8695 -1.5808 H 1 <0> 0.0686 38 H14 -2.7582 3.2167 2.5152 H 1 <0> 0.0660 39 H15 -1.6931 4.2794 1.5546 H 1 <0> 0.0643 40 H16 -4.4991 3.3454 0.7752 H 1 <0> 0.0668 41 H17 -4.0550 4.9826 1.3003 H 1 <0> 0.0601 42 H18 -1.9511 2.8931 -3.3858 H 1 <0> 0.0606 43 H19 -1.6691 4.5448 -2.7849 H 1 <0> 0.0636 44 H20 -4.3679 3.3933 -3.6260 H 1 <0> 0.0667 45 H21 -3.3822 4.5292 -4.5779 H 1 <0> 0.0610 46 H22 -6.1455 6.4496 -1.1515 H 1 <0> 0.0611 47 H23 -5.5147 5.7917 0.3776 H 1 <0> 0.0695 48 H24 -3.3433 6.9165 -0.0348 H 1 <0> 0.0745 49 H25 -4.6786 8.0932 -0.0123 H 1 <0> 0.0610 50 H26 -2.3566 6.1889 -2.2129 H 1 <0> 0.0770 51 H27 -2.9890 6.8481 -3.7404 H 1 <0> 0.0657 52 H28 -3.2466 9.5537 -1.4282 H 1 <0> 0.3768 53 H29 -5.8982 3.4655 -0.4553 H 1 <0> 0.0576 54 H30 -6.5365 4.1210 -1.9821 H 1 <0> 0.0523 55 H31 -5.1963 2.9500 -2.0077 H 1 <0> 0.0621 56 H32 -2.8039 0.4904 -0.0709 H 1 <0> 0.0513 57 H33 -3.4742 0.9723 1.5060 H 1 <0> 0.0688 58 H34 -3.9756 1.8267 0.0272 H 1 <0> 0.0701 59 H35 0.8723 2.1086 2.3320 H 1 <0> 0.3709 60 H36 -1.4113 1.5246 3.8292 H 1 <0> 0.3757 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 9 1 9 4 5 1 10 4 29 1 11 5 6 1 12 5 34 1 13 5 35 1 14 6 7 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 28 1 22 10 11 1 23 10 38 1 24 10 39 1 25 11 12 1 26 11 40 1 27 11 41 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 42 1 35 16 43 1 36 17 18 1 37 17 44 1 38 17 45 1 39 18 19 1 40 18 25 1 41 18 20 1 42 20 21 1 43 20 27 1 44 21 22 1 45 21 46 1 46 21 47 1 47 22 23 1 48 22 48 1 49 22 49 1 50 23 24 1 51 23 25 1 52 23 26 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 @MOLECULE ZINC04655419 57 56 0 0 0 SMALL USER_CHARGES (5Z,8S,9R,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid @ATOM 1 C1 -10.1863 4.2771 5.4114 C.3 1 <0> -0.1545 2 C2 -9.3456 4.9263 6.5127 C.3 1 <0> -0.1252 3 C3 -8.2374 5.7691 5.8783 C.3 1 <0> -0.1222 4 C4 -7.3967 6.4183 6.9795 C.3 1 <0> -0.1134 5 C5 -6.2885 7.2612 6.3452 C.3 1 <0> -0.1026 6 C6 -5.4605 7.9006 7.4299 C.2 1 <0> -0.1609 7 C7 -4.1588 7.7527 7.4335 C.2 1 <0> -0.1500 8 C8 -3.4719 7.0955 6.2641 C.3 1 <0> -0.0842 9 C9 -2.3730 7.9937 5.7576 C.2 1 <0> -0.1557 10 C10 -1.1536 7.5312 5.6343 C.2 1 <0> -0.1502 11 C11 -0.8797 6.0639 5.8418 C.3 1 <0> -0.1305 12 C12 -0.1180 5.5116 4.6353 C.3 1 <0> 0.0817 13 H1 -0.6770 5.7248 3.7241 H 1 <0> 0.1002 14 C13 0.0509 3.9986 4.7878 C.3 1 <0> 0.0847 15 H2 0.6099 3.7854 5.6989 H 1 <0> 0.0964 16 C14 0.8126 3.4463 3.5812 C.3 1 <0> -0.1291 17 C15 1.0864 1.9790 3.7887 C.2 1 <0> -0.1694 18 C16 0.7261 1.1101 2.8770 C.2 1 <0> -0.1375 19 C17 0.1871 1.5869 1.5529 C.3 1 <0> -0.1029 20 C18 0.9660 0.9223 0.4160 C.3 1 <0> -0.0923 21 C19 0.4188 1.4064 -0.9282 C.3 1 <0> -0.1579 22 C20 1.1859 0.7518 -2.0480 C.2 1 <0> 0.4572 23 O1 2.0788 -0.0225 -1.7967 O.co2 1 <0> -0.6420 24 O2 -1.2355 3.3808 4.8625 O.3 1 <0> -0.5524 25 O3 1.1683 6.1294 4.5605 O.3 1 <0> -0.5519 26 H3 -10.9758 3.6766 5.8634 H 1 <0> 0.0526 27 H4 -10.6313 5.0532 4.7888 H 1 <0> 0.0530 28 H5 -9.5506 3.6389 4.7976 H 1 <0> 0.0549 29 H6 -8.9006 4.1502 7.1353 H 1 <0> 0.0607 30 H7 -9.9813 5.5645 7.1265 H 1 <0> 0.0591 31 H8 -8.6824 6.5453 5.2557 H 1 <0> 0.0609 32 H9 -7.6018 5.1309 5.2645 H 1 <0> 0.0629 33 H10 -6.9517 5.6422 7.6022 H 1 <0> 0.0621 34 H11 -8.0324 7.0566 7.5933 H 1 <0> 0.0600 35 H12 -6.7335 8.0373 5.7226 H 1 <0> 0.0679 36 H13 -5.6529 6.6230 5.7314 H 1 <0> 0.0771 37 H14 -5.9401 8.4809 8.2042 H 1 <0> 0.1072 38 H15 -3.5780 8.1016 8.2745 H 1 <0> 0.1071 39 H16 -4.1959 6.9226 5.4678 H 1 <0> 0.0837 40 H17 -3.0461 6.1435 6.5810 H 1 <0> 0.0849 41 H18 -2.5907 9.0187 5.4962 H 1 <0> 0.1081 42 H19 -0.3445 8.2014 5.3840 H 1 <0> 0.1127 43 H20 -1.8237 5.5300 5.9511 H 1 <0> 0.0943 44 H21 -0.2802 5.9299 6.7423 H 1 <0> 0.0713 45 H22 1.7565 3.9802 3.4720 H 1 <0> 0.0844 46 H23 0.2131 3.5802 2.6808 H 1 <0> 0.0826 47 H24 1.5797 1.6438 4.6891 H 1 <0> 0.1028 48 H25 0.8154 0.0520 3.0742 H 1 <0> 0.1065 49 H26 0.2969 2.6692 1.4844 H 1 <0> 0.0693 50 H27 -0.8675 1.3230 1.4737 H 1 <0> 0.0653 51 H28 0.8562 -0.1600 0.4845 H 1 <0> 0.0599 52 H29 2.0206 1.1862 0.4953 H 1 <0> 0.0599 53 H30 -0.6358 1.1425 -1.0075 H 1 <0> 0.0620 54 H31 0.5286 2.4887 -0.9967 H 1 <0> 0.0615 55 H32 -1.7889 3.5290 4.0835 H 1 <0> 0.3753 56 H33 1.7217 5.9811 5.3395 H 1 <0> 0.3737 57 O4 0.8774 1.0289 -3.3246 O.co2 1 <0> -0.7791 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 1 32 12 14 1 33 12 25 1 34 14 15 1 35 14 16 1 36 14 24 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC00895063 30 30 0 0 0 SMALL USER_CHARGES N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 3.3016 7.4599 0.1672 C.3 1 <0> -0.1715 2 C2 3.4308 5.9604 0.2434 C.2 1 <0> 0.5138 3 O1 4.4500 5.4605 0.6704 O.2 1 <0> -0.5465 4 N1 2.4138 5.1748 -0.1629 N.am 1 <0> -0.7079 5 C3 2.5394 3.7171 -0.0887 C.3 1 <0> 0.1413 6 H1 3.1189 3.4449 0.7934 H 1 <0> 0.1172 7 C4 1.1460 3.0871 -0.0002 C.3 1 <0> 0.1114 8 H2 0.5496 3.3993 -0.8575 H 1 <0> 0.0813 9 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0516 10 H3 1.8400 1.2451 0.8821 H 1 <0> 0.0791 11 C6 2.0412 1.1279 -1.2610 C.3 1 <0> 0.0596 12 H4 1.4668 1.4081 -2.1439 H 1 <0> 0.0871 13 O2 3.3156 1.7735 -1.2970 O.3 1 <0> -0.3734 14 C7 3.2459 3.2000 -1.3446 C.3 1 <0> 0.2493 15 H5 4.2541 3.6119 -1.3902 H 1 <0> 0.1153 16 O3 2.5134 3.6029 -2.5035 O.3 1 <0> -0.5726 17 C8 2.2382 -0.3892 -1.2405 C.3 1 <0> 0.0804 18 O4 2.8384 -0.8083 -2.4679 O.3 1 <0> -0.5618 19 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5557 20 O6 0.5073 3.5071 1.2071 O.3 1 <0> -0.5532 21 H6 2.8795 7.8361 1.0991 H 1 <0> 0.0965 22 H7 4.2854 7.9018 0.0094 H 1 <0> 0.0955 23 H8 2.6464 7.7264 -0.6622 H 1 <0> 0.0817 24 H9 1.5987 5.5746 -0.5044 H 1 <0> 0.4080 25 H10 2.9039 3.3084 -3.3377 H 1 <0> 0.3910 26 H11 2.8871 -0.6602 -0.4077 H 1 <0> 0.0591 27 H12 1.2719 -0.8795 -1.1226 H 1 <0> 0.0625 28 H13 2.9930 -1.7611 -2.5249 H 1 <0> 0.3848 29 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3858 30 H15 -0.3784 3.1396 1.3319 H 1 <0> 0.3903 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0209 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3334 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4344 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0411 5 H1 -2.0013 -0.2884 0.6802 H 1 <0> 0.1240 6 C4 -1.8725 -0.8134 -1.4051 C.3 1 <0> 0.0733 7 H2 -1.1639 -1.3003 -2.0751 H 1 <0> 0.0968 8 C5 -3.1870 -1.5964 -1.3968 C.3 1 <0> 0.0145 9 H3 -3.8956 -1.1095 -0.7268 H 1 <0> 0.0921 10 C6 -3.7581 -1.6339 -2.7908 C.2 1 <0> 0.4724 11 O2 -3.8554 -2.6962 -3.3813 O.co2 1 <0> -0.6890 12 O3 -4.1230 -0.6021 -3.3281 O.co2 1 <0> -0.6796 13 O4 -2.9440 -2.9303 -0.9454 O.3 1 <0> -0.5388 14 O5 -2.1155 0.5205 -1.8564 O.3 1 <0> -0.5297 15 O6 -1.0497 -2.1092 0.4616 O.3 1 <0> -0.5182 16 O7 1.3223 1.9974 0.0002 O.3 1 <0> -0.5578 17 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.1006 18 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0781 19 H6 -2.3211 -3.4244 -1.4958 H 1 <0> 0.3673 20 H7 -2.7384 1.0146 -1.3061 H 1 <0> 0.3728 21 H8 -0.4267 -2.6033 -0.0888 H 1 <0> 0.3789 22 H9 1.3855 2.9623 0.0047 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 15 1 10 6 7 1 11 6 8 1 12 6 14 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC04655418 57 56 0 0 0 SMALL USER_CHARGES (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid @ATOM 1 C1 -10.3054 5.6469 3.8694 C.3 1 <0> -0.1545 2 C2 -9.5674 6.0985 5.1313 C.3 1 <0> -0.1252 3 C3 -8.2709 6.8089 4.7372 C.3 1 <0> -0.1221 4 C4 -7.5329 7.2605 5.9991 C.3 1 <0> -0.1135 5 C5 -6.2364 7.9709 5.6050 C.3 1 <0> -0.1024 6 C6 -5.5095 8.4157 6.8479 C.2 1 <0> -0.1610 7 C7 -4.2561 8.0804 7.0290 C.2 1 <0> -0.1503 8 C8 -3.4897 7.4035 5.9221 C.3 1 <0> -0.0828 9 C9 -2.2147 8.1620 5.6571 C.2 1 <0> -0.1535 10 C10 -1.0642 7.5358 5.6750 C.2 1 <0> -0.1473 11 C11 -1.0254 6.0344 5.7981 C.3 1 <0> -0.1282 12 C12 -0.1649 5.4527 4.6747 C.3 1 <0> 0.0795 13 H1 0.8215 5.9161 4.6954 H 1 <0> 0.1050 14 C13 -0.0228 3.9420 4.8711 C.3 1 <0> 0.0817 15 H2 0.5305 3.7455 5.7894 H 1 <0> 0.1033 16 C14 0.7315 3.3419 3.6829 C.3 1 <0> -0.1267 17 C15 0.9791 1.8766 3.9333 C.2 1 <0> -0.1710 18 C16 0.6057 0.9882 3.0459 C.2 1 <0> -0.1365 19 C17 0.0786 1.4360 1.7070 C.3 1 <0> -0.1031 20 C18 0.8490 0.7259 0.5921 C.3 1 <0> -0.0922 21 C19 0.3138 1.1805 -0.7672 C.3 1 <0> -0.1576 22 C20 1.0727 0.4810 -1.8653 C.2 1 <0> 0.4572 23 O1 1.9515 -0.3009 -1.5891 O.co2 1 <0> -0.6423 24 O2 -1.3200 3.3492 4.9604 O.3 1 <0> -0.5533 25 O3 -0.7870 5.7128 3.4147 O.3 1 <0> -0.5498 26 H3 -10.5397 6.5162 3.2548 H 1 <0> 0.0530 27 H4 -9.6731 4.9622 3.3041 H 1 <0> 0.0550 28 H5 -11.2290 5.1408 4.1501 H 1 <0> 0.0526 29 H6 -9.3330 5.2293 5.7458 H 1 <0> 0.0606 30 H7 -10.1996 6.7833 5.6965 H 1 <0> 0.0590 31 H8 -8.5052 7.6782 4.1227 H 1 <0> 0.0610 32 H9 -7.6387 6.1241 4.1719 H 1 <0> 0.0629 33 H10 -7.2985 6.3912 6.6136 H 1 <0> 0.0620 34 H11 -8.1651 7.9453 6.5643 H 1 <0> 0.0600 35 H12 -6.4707 8.8401 4.9905 H 1 <0> 0.0679 36 H13 -5.6042 7.2861 5.0398 H 1 <0> 0.0770 37 H14 -6.0218 9.0108 7.5893 H 1 <0> 0.1071 38 H15 -3.7721 8.2891 7.9717 H 1 <0> 0.1070 39 H16 -4.0971 7.3865 5.0172 H 1 <0> 0.0836 40 H17 -3.2500 6.3821 6.2180 H 1 <0> 0.0837 41 H18 -2.2496 9.2219 5.4524 H 1 <0> 0.1072 42 H19 -0.1436 8.0956 5.6016 H 1 <0> 0.1078 43 H20 -2.0377 5.6373 5.7230 H 1 <0> 0.0867 44 H21 -0.5980 5.7598 6.7625 H 1 <0> 0.0786 45 H22 1.6849 3.8559 3.5607 H 1 <0> 0.0761 46 H23 0.1362 3.4602 2.7774 H 1 <0> 0.0899 47 H24 1.4645 1.5590 4.8443 H 1 <0> 0.1027 48 H25 0.6757 -0.0651 3.2739 H 1 <0> 0.1061 49 H26 0.2071 2.5139 1.6079 H 1 <0> 0.0710 50 H27 -0.9802 1.1880 1.6320 H 1 <0> 0.0650 51 H28 0.7205 -0.3520 0.6912 H 1 <0> 0.0595 52 H29 1.9078 0.9739 0.6672 H 1 <0> 0.0595 53 H30 -0.7449 0.9325 -0.8422 H 1 <0> 0.0619 54 H31 0.4424 2.2583 -0.8663 H 1 <0> 0.0619 55 H32 -1.8691 3.4846 4.1761 H 1 <0> 0.3700 56 H33 -1.6701 5.3291 3.3255 H 1 <0> 0.3694 57 O4 0.7724 0.7266 -3.1503 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 1 32 12 14 1 33 12 25 1 34 14 15 1 35 14 16 1 36 14 24 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC03869580 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0873 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6085 3 C2 -1.1983 -0.8485 0.0031 C.3 1 <0> 0.1808 4 H1 -1.6337 -0.8865 -0.9954 H 1 <0> 0.0980 5 C3 -0.7142 -2.2524 0.4289 C.3 1 <0> -0.1195 6 C4 0.7700 -2.2187 -0.0036 C.3 1 <0> 0.0772 7 H2 1.3889 -2.7571 0.7142 H 1 <0> 0.0988 8 C5 1.1220 -0.7473 -0.0131 C.2 1 <0> 0.4902 9 O1 2.2504 -0.3030 -0.0295 O.2 1 <0> -0.5199 10 O2 0.9229 -2.7755 -1.3107 O.3 1 <0> -0.5425 11 C6 -2.2063 -0.3206 0.9911 C.ar 1 <0> -0.1554 12 C7 -3.5608 -0.3489 0.6952 C.ar 1 <0> -0.0594 13 C8 -4.4518 0.1476 1.6340 C.ar 1 <0> -0.1692 14 C9 -3.9640 0.6506 2.8255 C.ar 1 <0> 0.1032 15 N2 -2.6689 0.6619 3.0729 N.ar 1 <0> -0.4821 16 C10 -1.7931 0.1924 2.2058 C.ar 1 <0> 0.1156 17 H3 1.0048 1.8381 0.0023 H 1 <0> 0.0869 18 H4 -0.5450 1.8219 -0.8730 H 1 <0> 0.0647 19 H5 -0.5280 1.8123 0.9069 H 1 <0> 0.0644 20 H6 -0.8034 -2.3854 1.5071 H 1 <0> 0.0997 21 H7 -1.2585 -3.0313 -0.1051 H 1 <0> 0.1090 22 H8 1.8348 -2.7796 -1.6323 H 1 <0> 0.3914 23 H9 -3.9131 -0.7478 -0.2446 H 1 <0> 0.1389 24 H10 -5.5137 0.1417 1.4369 H 1 <0> 0.1398 25 H11 -4.6516 1.0392 3.5621 H 1 <0> 0.1589 26 H12 -0.7403 0.2135 2.4459 H 1 <0> 0.1519 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 11 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 8 1 15 6 10 1 16 8 9 2 17 10 22 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 23 1 22 13 14 ar 23 13 24 1 24 14 15 ar 25 14 25 1 26 15 16 ar 27 16 26 1 @MOLECULE ZINC00968160 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1220 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1167 3 C3 0.7460 -0.6673 -1.1971 C.3 1 <0> -0.1424 4 C4 1.0648 -2.1006 -0.7128 C.3 1 <0> 0.0961 5 H1 2.1422 -2.2639 -0.6903 H 1 <0> 0.0702 6 C5 0.4739 -2.1650 0.7293 C.3 1 <0> -0.0783 7 H2 0.8594 -2.9581 1.3701 H 1 <0> 0.1151 8 C6 0.7274 -0.6923 1.2115 C.3 1 <0> -0.0596 9 C7 0.0340 -0.3955 2.5427 C.3 1 <0> -0.1445 10 C8 2.2180 -0.3508 1.2584 C.3 1 <0> -0.1392 11 C9 -1.0707 -2.1463 0.5142 C.3 1 <0> -0.1700 12 C10 -1.3691 -0.6922 0.0580 C.2 1 <0> 0.3723 13 O1 -2.4419 -0.2106 -0.2169 O.2 1 <0> -0.4384 14 O2 0.4326 -3.0647 -1.5572 O.3 1 <0> -0.5621 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0670 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0640 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0635 18 H6 0.1008 -0.6974 -2.0751 H 1 <0> 0.0766 19 H7 1.6665 -0.1274 -1.4190 H 1 <0> 0.0855 20 H8 -0.9915 -0.7630 2.5081 H 1 <0> 0.0573 21 H9 0.5710 -0.8923 3.3507 H 1 <0> 0.0663 22 H10 0.0288 0.6804 2.7176 H 1 <0> 0.0636 23 H11 2.3408 0.7276 1.3580 H 1 <0> 0.0625 24 H12 2.6783 -0.8493 2.1115 H 1 <0> 0.0633 25 H13 2.6970 -0.6876 0.3390 H 1 <0> 0.0617 26 H14 -1.3568 -2.8750 -0.2443 H 1 <0> 0.1133 27 H15 -1.5867 -2.3516 1.4521 H 1 <0> 0.0939 28 H16 0.7248 -3.0324 -2.4784 H 1 <0> 0.3808 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 8 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 14 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 10 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 12 1 26 11 26 1 27 11 27 1 28 12 13 2 29 14 28 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0238 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3340 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4268 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0391 5 H1 -2.0013 -0.2884 0.6802 H 1 <0> 0.1315 6 C4 -1.8725 -0.8134 -1.4051 C.3 1 <0> 0.0668 7 H2 -2.1404 0.1966 -1.7153 H 1 <0> 0.1178 8 C5 -3.1196 -1.6997 -1.4216 C.3 1 <0> 0.0118 9 H3 -3.8954 -1.2468 -0.8042 H 1 <0> 0.1002 10 C6 -3.6198 -1.8367 -2.8365 C.2 1 <0> 0.4803 11 O2 -3.6045 -2.9251 -3.3858 O.co2 1 <0> -0.6832 12 O3 -4.0398 -0.8592 -3.4320 O.co2 1 <0> -0.6944 13 O4 -2.7929 -2.9912 -0.9047 O.3 1 <0> -0.5369 14 O5 -0.8981 -1.3454 -2.3049 O.3 1 <0> -0.5432 15 O6 -1.0497 -2.1092 0.4616 O.3 1 <0> -0.5178 16 O7 1.3223 1.9974 0.0002 O.3 1 <0> -0.5550 17 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0868 18 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0814 19 H6 -2.1075 -3.4537 -1.4061 H 1 <0> 0.3614 20 H7 -0.6126 -2.2437 -2.0892 H 1 <0> 0.3671 21 H8 -0.4267 -2.6033 -0.0888 H 1 <0> 0.3734 22 H9 1.3855 2.9623 0.0047 H 1 <0> 0.3820 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 15 1 10 6 7 1 11 6 8 1 12 6 14 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC04096111 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1212 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1166 3 C3 -1.3903 -0.7032 0.0635 C.3 1 <0> -0.1427 4 C4 -1.0847 -2.1367 0.5556 C.3 1 <0> 0.0983 5 H1 -1.3951 -2.8692 -0.1896 H 1 <0> 0.0652 6 C5 0.4645 -2.1652 0.7348 C.3 1 <0> -0.0781 7 H2 0.8589 -2.9581 1.3703 H 1 <0> 0.1174 8 C6 0.7274 -0.6923 1.2115 C.3 1 <0> -0.0546 9 C7 0.0398 -0.3875 2.5438 C.3 1 <0> -0.1463 10 C8 2.2200 -0.3587 1.2527 C.3 1 <0> -0.1462 11 C9 1.0220 -2.1111 -0.7207 C.3 1 <0> -0.1756 12 C10 0.7307 -0.6569 -1.1811 C.2 1 <0> 0.3689 13 O1 0.9955 -0.1532 -2.2462 O.2 1 <0> -0.4345 14 O2 -1.7382 -2.3865 1.8016 O.3 1 <0> -0.5533 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0632 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0635 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0676 18 H6 -2.0426 -0.1898 0.7699 H 1 <0> 0.0909 19 H7 -1.8462 -0.7301 -0.9261 H 1 <0> 0.0722 20 H8 -0.9879 -0.7495 2.5135 H 1 <0> 0.0890 21 H9 0.5765 -0.8846 3.3518 H 1 <0> 0.0565 22 H10 0.0408 0.6890 2.7153 H 1 <0> 0.0518 23 H11 2.3488 0.7194 1.3485 H 1 <0> 0.0620 24 H12 2.6802 -0.8569 2.1060 H 1 <0> 0.0653 25 H13 2.6943 -0.7010 0.3330 H 1 <0> 0.0546 26 H14 2.0972 -2.2897 -0.7219 H 1 <0> 0.1034 27 H15 0.5145 -2.8435 -1.3486 H 1 <0> 0.1010 28 H16 -2.7025 -2.3283 1.7586 H 1 <0> 0.3784 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 8 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 14 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 10 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 12 1 26 11 26 1 27 11 27 1 28 12 13 2 29 14 28 1 @MOLECULE ZINC04655417 57 56 0 0 0 SMALL USER_CHARGES (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid @ATOM 1 C1 0.7336 -4.2038 4.4146 C.3 1 <0> -0.1545 2 C2 -0.1745 -2.9725 4.4221 C.3 1 <0> -0.1252 3 C3 -0.4782 -2.5539 2.9821 C.3 1 <0> -0.1223 4 C4 -1.3863 -1.3226 2.9896 C.3 1 <0> -0.1134 5 C5 -1.6900 -0.9041 1.5497 C.3 1 <0> -0.1029 6 C6 -2.5844 0.3088 1.5571 C.2 1 <0> -0.1608 7 C7 -2.2419 1.3794 0.8843 C.2 1 <0> -0.1498 8 C8 -1.0495 1.3413 -0.0364 C.3 1 <0> -0.0834 9 C9 -1.4573 1.8187 -1.4064 C.2 1 <0> -0.1570 10 C10 -0.7814 2.7740 -1.9952 C.2 1 <0> -0.1497 11 C11 0.5102 3.2645 -1.3932 C.3 1 <0> -0.1262 12 C12 1.6139 3.2244 -2.4520 C.3 1 <0> 0.0799 13 H1 1.6823 2.2191 -2.8677 H 1 <0> 0.1075 14 C13 2.9502 3.6029 -1.8102 C.3 1 <0> 0.0819 15 H2 3.2276 2.8469 -1.0757 H 1 <0> 0.1058 16 C14 4.0301 3.6845 -2.8910 C.3 1 <0> -0.1251 17 C15 5.3686 3.9361 -2.2458 C.2 1 <0> -0.1733 18 C16 6.3809 3.1471 -2.5084 C.2 1 <0> -0.1398 19 C17 6.2603 2.0994 -3.5848 C.3 1 <0> -0.1048 20 C18 7.4174 2.2494 -4.5745 C.3 1 <0> -0.0916 21 C19 7.2949 1.1857 -5.6673 C.3 1 <0> -0.1582 22 C20 8.4346 1.3334 -6.6422 C.2 1 <0> 0.4573 23 O1 9.2601 2.2006 -6.4795 O.co2 1 <0> -0.6421 24 O2 2.8260 4.8716 -1.1643 O.3 1 <0> -0.5560 25 O3 1.3070 4.1514 -3.4954 O.3 1 <0> -0.5522 26 H3 0.9499 -4.5020 5.4404 H 1 <0> 0.0526 27 H4 0.2326 -5.0216 3.8965 H 1 <0> 0.0531 28 H5 1.6652 -3.9651 3.9014 H 1 <0> 0.0546 29 H6 0.3264 -2.1547 4.9402 H 1 <0> 0.0605 30 H7 -1.1061 -3.2112 4.9352 H 1 <0> 0.0593 31 H8 -0.9791 -3.3717 2.4640 H 1 <0> 0.0612 32 H9 0.4534 -2.3152 2.4690 H 1 <0> 0.0625 33 H10 -0.8853 -0.5048 3.5077 H 1 <0> 0.0619 34 H11 -2.3179 -1.5613 3.5027 H 1 <0> 0.0603 35 H12 -2.1909 -1.7218 1.0316 H 1 <0> 0.0682 36 H13 -0.7584 -0.6654 1.0365 H 1 <0> 0.0767 37 H14 -3.5078 0.2953 2.1170 H 1 <0> 0.1076 38 H15 -2.8140 2.2893 0.9896 H 1 <0> 0.1076 39 H16 -0.6752 0.3198 -0.1041 H 1 <0> 0.0835 40 H17 -0.2664 1.9899 0.3562 H 1 <0> 0.0827 41 H18 -2.3067 1.3732 -1.9028 H 1 <0> 0.1085 42 H19 -1.1498 3.2101 -2.9120 H 1 <0> 0.1133 43 H20 0.3813 4.2880 -1.0412 H 1 <0> 0.0783 44 H21 0.7868 2.6243 -0.5556 H 1 <0> 0.0848 45 H22 4.0636 2.7450 -3.4428 H 1 <0> 0.0887 46 H23 3.7979 4.5000 -3.5759 H 1 <0> 0.0762 47 H24 5.4932 4.7668 -1.5670 H 1 <0> 0.1081 48 H25 7.3019 3.2476 -1.9534 H 1 <0> 0.1073 49 H26 6.2952 1.1082 -3.1326 H 1 <0> 0.0652 50 H27 5.3138 2.2258 -4.1105 H 1 <0> 0.0706 51 H28 7.3825 3.2406 -5.0267 H 1 <0> 0.0600 52 H29 8.3638 2.1230 -4.0488 H 1 <0> 0.0599 53 H30 7.3298 0.1945 -5.2151 H 1 <0> 0.0620 54 H31 6.3485 1.3121 -6.1930 H 1 <0> 0.0619 55 H32 2.5805 5.5934 -1.7591 H 1 <0> 0.3691 56 H33 1.2308 5.0681 -3.1972 H 1 <0> 0.3687 57 O4 8.5327 0.5017 -7.6912 O.co2 1 <0> -0.7790 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 1 32 12 14 1 33 12 25 1 34 14 15 1 35 14 16 1 36 14 24 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC02516866 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0482 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0843 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1230 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0530 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1188 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0445 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1373 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> 0.3275 9 O1 -3.1946 -3.1172 -1.1269 O.2 1 <0> -0.4195 10 C6 -3.7835 -2.4289 1.0476 C.3 1 <0> 0.0217 11 O2 -5.0478 -2.9967 0.6993 O.3 1 <0> -0.5562 12 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5271 13 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5461 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5400 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5647 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0564 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0569 18 H6 -3.3814 -2.9447 1.9196 H 1 <0> 0.0803 19 H7 -3.9114 -1.3712 1.2780 H 1 <0> 0.0991 20 H8 -5.7126 -2.9354 1.3988 H 1 <0> 0.3873 21 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3851 22 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3788 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3682 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC04202722 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1774 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1288 3 C3 -1.4340 -0.5370 0.0285 C.3 1 <0> -0.1517 4 C4 -1.4072 -2.0677 0.0382 C.3 1 <0> 0.0773 5 O1 -0.6724 -2.5204 1.1808 O.3 1 <0> -0.3727 6 C5 0.5717 -2.0163 1.3156 C.2 1 <0> 0.4950 7 O2 1.5214 -2.7431 1.4881 O.2 1 <0> -0.4527 8 C6 0.7436 -0.5148 1.2440 C.3 1 <0> -0.1965 9 O3 0.6655 -0.4673 -1.1758 O.3 1 <0> -0.5571 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0656 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0728 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0721 13 H4 -1.9393 -0.1764 0.9245 H 1 <0> 0.0956 14 H5 -1.9677 -0.1882 -0.8556 H 1 <0> 0.0988 15 H6 -2.4271 -2.4493 0.0868 H 1 <0> 0.1135 16 H7 -0.9258 -2.4289 -0.8706 H 1 <0> 0.0774 17 H8 1.8028 -0.2695 1.1663 H 1 <0> 0.1079 18 H9 0.3237 -0.0539 2.1381 H 1 <0> 0.1186 19 H10 1.5824 -0.1700 -1.2535 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 8 1 6 2 3 1 7 2 9 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 1 15 6 7 2 16 6 8 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE ZINC03875983 78 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1040 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1050 3 C3 0.0057 -0.6844 -1.1985 C.ar 1 <0> -0.1117 4 C4 0.0236 -2.0710 -1.2073 C.ar 1 <0> 0.0722 5 C5 0.0360 -2.7685 -0.0099 C.ar 1 <0> -0.0815 6 C6 0.0322 -2.0867 1.1951 C.ar 1 <0> -0.1432 7 C7 0.0230 -0.7028 1.2044 C.ar 1 <0> 0.1337 8 O1 0.0350 0.0054 2.3648 O.3 1 <0> -0.2992 9 C8 -0.3129 -0.6797 3.5687 C.3 1 <0> 0.1175 10 C9 0.4943 -1.9825 3.6347 C.3 1 <0> -0.1479 11 C10 0.0416 -2.8810 2.4768 C.3 1 <0> -0.0773 12 C11 -1.8089 -1.0001 3.5653 C.3 1 <0> -0.1783 13 C12 0.0243 0.1971 4.7764 C.3 1 <0> -0.1038 14 C13 -0.8539 1.4498 4.7582 C.3 1 <0> -0.1213 15 C14 -0.5167 2.3266 5.9659 C.3 1 <0> -0.1149 16 C15 -1.3950 3.5793 5.9477 C.3 1 <0> -0.0910 17 H1 -2.4441 3.2869 5.9023 H 1 <0> 0.0676 18 C16 -1.0484 4.4274 4.7224 C.3 1 <0> -0.1502 19 C17 -1.1473 4.3943 7.2187 C.3 1 <0> -0.1149 20 C18 -2.1134 5.5799 7.2606 C.3 1 <0> -0.1219 21 C19 -1.8657 6.3949 8.5316 C.3 1 <0> -0.1150 22 C20 -2.8319 7.5805 8.5736 C.3 1 <0> -0.0921 23 H2 -2.7324 8.1628 7.6576 H 1 <0> 0.0678 24 C21 -4.2670 7.0648 8.6968 C.3 1 <0> -0.1500 25 C22 -2.5024 8.4644 9.7782 C.3 1 <0> -0.1152 26 C23 -3.3852 9.7137 9.7506 C.3 1 <0> -0.1227 27 C24 -3.0558 10.5977 10.9552 C.3 1 <0> -0.1155 28 C25 -3.9386 11.8470 10.9277 C.3 1 <0> -0.0985 29 C26 -5.4023 11.4413 11.1116 C.3 1 <0> -0.1495 30 C27 -3.5244 12.7892 12.0598 C.3 1 <0> -0.1490 31 C28 0.0541 -4.2754 -0.0195 C.3 1 <0> -0.1152 32 O2 0.0286 -2.7449 -2.3884 O.3 1 <0> -0.4942 33 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0684 34 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0644 35 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0714 36 H6 -0.0059 -0.1378 -2.1299 H 1 <0> 0.1332 37 H7 1.5576 -1.7611 3.5429 H 1 <0> 0.0775 38 H8 0.3037 -2.4852 4.5830 H 1 <0> 0.0842 39 H9 -0.9595 -3.2652 2.6726 H 1 <0> 0.0813 40 H10 0.7372 -3.7147 2.3817 H 1 <0> 0.0816 41 H11 -2.0432 -1.6325 2.7090 H 1 <0> 0.0635 42 H12 -2.0707 -1.5227 4.4854 H 1 <0> 0.0718 43 H13 -2.3788 -0.0733 3.4993 H 1 <0> 0.0706 44 H14 -0.1592 -0.3620 5.6939 H 1 <0> 0.0812 45 H15 1.0737 0.4884 4.7321 H 1 <0> 0.0727 46 H16 -0.6704 2.0089 3.8407 H 1 <0> 0.0726 47 H17 -1.9033 1.1584 4.8024 H 1 <0> 0.0643 48 H18 -0.7002 1.7675 6.8834 H 1 <0> 0.0598 49 H19 0.5327 2.6179 5.9216 H 1 <0> 0.0612 50 H20 -1.2249 3.8468 3.8169 H 1 <0> 0.0560 51 H21 -1.6741 5.3198 4.7094 H 1 <0> 0.0545 52 H22 0.0006 4.7198 4.7678 H 1 <0> 0.0527 53 H23 -1.3088 3.7629 8.0924 H 1 <0> 0.0595 54 H24 -0.1211 4.7616 7.2205 H 1 <0> 0.0601 55 H25 -1.9520 6.2113 6.3869 H 1 <0> 0.0628 56 H26 -3.1397 5.2125 7.2588 H 1 <0> 0.0625 57 H27 -2.0272 5.7635 9.4053 H 1 <0> 0.0599 58 H28 -0.8395 6.7622 8.5334 H 1 <0> 0.0597 59 H29 -4.9553 7.9094 8.7267 H 1 <0> 0.0546 60 H30 -4.5017 6.4350 7.8386 H 1 <0> 0.0550 61 H31 -4.3665 6.4824 9.6128 H 1 <0> 0.0525 62 H32 -2.6873 7.9091 10.6977 H 1 <0> 0.0602 63 H33 -1.4539 8.7594 9.7364 H 1 <0> 0.0597 64 H34 -3.2004 10.2691 8.8311 H 1 <0> 0.0591 65 H35 -4.4337 9.4187 9.7924 H 1 <0> 0.0665 66 H36 -3.2407 10.0423 11.8748 H 1 <0> 0.0605 67 H37 -2.0073 10.8927 10.9135 H 1 <0> 0.0599 68 H38 -3.8198 12.3548 9.9705 H 1 <0> 0.0679 69 H39 -5.5211 10.9335 12.0687 H 1 <0> 0.0533 70 H40 -6.0313 12.3313 11.0919 H 1 <0> 0.0523 71 H41 -5.6974 10.7701 10.3051 H 1 <0> 0.0561 72 H42 -2.4816 13.0782 11.9287 H 1 <0> 0.0534 73 H43 -4.1534 13.6792 12.0401 H 1 <0> 0.0536 74 H44 -3.6432 12.2814 13.0169 H 1 <0> 0.0536 75 H45 1.0860 -4.6263 -0.0252 H 1 <0> 0.0703 76 H46 -0.4523 -4.6504 0.8699 H 1 <0> 0.0682 77 H47 -0.4584 -4.6392 -0.9101 H 1 <0> 0.0748 78 H48 0.9134 -2.9283 -2.7328 H 1 <0> 0.3856 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 32 1 11 5 6 ar 12 5 31 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 77 31 76 1 78 31 77 1 79 32 78 1 @MOLECULE ZINC04655416 57 56 0 0 0 SMALL USER_CHARGES (5Z,8R,9S,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid @ATOM 1 C1 -6.1591 0.8943 -9.0691 C.3 1 <0> -0.1545 2 C2 -5.6760 -0.5480 -8.9039 C.3 1 <0> -0.1253 3 C3 -6.0039 -1.0371 -7.4917 C.3 1 <0> -0.1222 4 C4 -5.5209 -2.4794 -7.3265 C.3 1 <0> -0.1135 5 C5 -5.8487 -2.9684 -5.9143 C.3 1 <0> -0.1025 6 C6 -5.3730 -4.3891 -5.7516 C.2 1 <0> -0.1613 7 C7 -4.5971 -4.7088 -4.7457 C.2 1 <0> -0.1500 8 C8 -4.3195 -3.7026 -3.6587 C.3 1 <0> -0.0824 9 C9 -4.6318 -4.3135 -2.3170 C.2 1 <0> -0.1559 10 C10 -3.7239 -4.3194 -1.3726 C.2 1 <0> -0.1445 11 C11 -2.4169 -3.5984 -1.5795 C.3 1 <0> -0.1300 12 C12 -2.1235 -2.7157 -0.3647 C.3 1 <0> 0.0817 13 H1 -2.1463 -3.3233 0.5399 H 1 <0> 0.0985 14 C13 -0.7399 -2.0807 -0.5179 C.3 1 <0> 0.0838 15 H2 -0.7172 -1.4731 -1.4225 H 1 <0> 0.0984 16 C14 -0.4466 -1.1980 0.6969 C.3 1 <0> -0.1295 17 C15 0.8605 -0.4771 0.4901 C.2 1 <0> -0.1735 18 C16 0.9138 0.8272 0.6007 C.2 1 <0> -0.1390 19 C17 -0.2905 1.5920 1.0862 C.3 1 <0> -0.1052 20 C18 0.1087 2.4730 2.2717 C.3 1 <0> -0.0916 21 C19 -1.1140 3.2495 2.7646 C.3 1 <0> -0.1579 22 C20 -0.7207 4.1172 3.9323 C.2 1 <0> 0.4572 23 O1 0.4204 4.1148 4.3295 O.co2 1 <0> -0.6424 24 O2 0.2484 -3.1087 -0.6096 O.3 1 <0> -0.5554 25 O3 -3.1119 -1.6877 -0.2730 O.3 1 <0> -0.5484 26 H3 -7.2367 0.9370 -8.9109 H 1 <0> 0.0531 27 H4 -5.6591 1.5308 -8.3390 H 1 <0> 0.0547 28 H5 -5.9255 1.2427 -10.0752 H 1 <0> 0.0526 29 H6 -4.5984 -0.5907 -9.0622 H 1 <0> 0.0605 30 H7 -6.1760 -1.1845 -9.6340 H 1 <0> 0.0593 31 H8 -7.0815 -0.9944 -7.3335 H 1 <0> 0.0612 32 H9 -5.5040 -0.4006 -6.7616 H 1 <0> 0.0625 33 H10 -4.4433 -2.5220 -7.4848 H 1 <0> 0.0618 34 H11 -6.0208 -3.1159 -8.0567 H 1 <0> 0.0602 35 H12 -6.9263 -2.9258 -5.7561 H 1 <0> 0.0682 36 H13 -5.3488 -2.3319 -5.1842 H 1 <0> 0.0766 37 H14 -5.6717 -5.1435 -6.4643 H 1 <0> 0.1073 38 H15 -4.1565 -5.6935 -4.6953 H 1 <0> 0.1074 39 H16 -4.9432 -2.8218 -3.8110 H 1 <0> 0.0835 40 H17 -3.2689 -3.4138 -3.6907 H 1 <0> 0.0819 41 H18 -5.6042 -4.7464 -2.1340 H 1 <0> 0.1076 42 H19 -3.9122 -4.8409 -0.4458 H 1 <0> 0.1083 43 H20 -2.4820 -2.9772 -2.4728 H 1 <0> 0.0790 44 H21 -1.6153 -4.3270 -1.7013 H 1 <0> 0.0876 45 H22 -0.3814 -1.8193 1.5902 H 1 <0> 0.0692 46 H23 -1.2481 -0.4695 0.8187 H 1 <0> 0.0978 47 H24 1.7533 -1.0356 0.2506 H 1 <0> 0.1075 48 H25 1.8193 1.3547 0.3397 H 1 <0> 0.1069 49 H26 -0.6721 2.2187 0.2801 H 1 <0> 0.0651 50 H27 -1.0644 0.8909 1.3988 H 1 <0> 0.0727 51 H28 0.4903 1.8463 3.0778 H 1 <0> 0.0595 52 H29 0.8826 3.1740 1.9590 H 1 <0> 0.0595 53 H30 -1.4956 3.8762 1.9585 H 1 <0> 0.0621 54 H31 -1.8878 2.5484 3.0772 H 1 <0> 0.0622 55 H32 0.2849 -3.6893 0.1629 H 1 <0> 0.3741 56 H33 -3.1483 -1.1071 -1.0455 H 1 <0> 0.3744 57 O4 -1.6382 4.8928 4.5311 O.co2 1 <0> -0.7791 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 1 32 12 14 1 33 12 25 1 34 14 15 1 35 14 16 1 36 14 24 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC00155886 38 39 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.3310 -2.7680 3.8615 C.ar 1 <0> -0.1519 2 C2 -2.8799 -2.1548 2.7502 C.ar 1 <0> -0.0818 3 C3 -2.8695 -0.7777 2.6441 C.ar 1 <0> -0.1800 4 C4 -2.2966 -0.0100 3.6480 C.ar 1 <0> 0.1267 5 C5 -1.7463 -0.6275 4.7615 C.ar 1 <0> -0.1219 6 C6 -1.7647 -2.0051 4.8658 C.ar 1 <0> -0.0651 7 C7 -1.1292 0.2035 5.8568 C.3 1 <0> 0.1293 8 O1 -0.6356 -0.6560 6.8862 O.3 1 <0> -0.5703 9 O2 -2.2797 1.3448 3.5431 O.3 1 <0> -0.3323 10 C8 -2.8644 1.9120 2.3690 C.3 1 <0> 0.2144 11 H1 -3.8894 1.5559 2.2649 H 1 <0> 0.1141 12 C9 -2.8635 3.4385 2.4845 C.3 1 <0> 0.0678 13 H2 -3.4045 3.7362 3.3827 H 1 <0> 0.0760 14 C10 -1.4170 3.9354 2.5699 C.3 1 <0> 0.0823 15 H3 -0.9495 3.5433 3.4731 H 1 <0> 0.0843 16 C11 -0.6469 3.4450 1.3400 C.3 1 <0> 0.0930 17 H4 0.3973 3.7473 1.4197 H 1 <0> 0.0718 18 C12 -0.7334 1.9182 1.2687 C.3 1 <0> 0.1052 19 H5 -0.2595 1.4855 2.1497 H 1 <0> 0.0831 20 O3 -2.1056 1.5219 1.2226 O.3 1 <0> -0.3488 21 C13 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0894 22 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5656 23 O5 -1.2206 4.0115 0.1602 O.3 1 <0> -0.5321 24 O6 -1.4035 5.3639 2.6041 O.3 1 <0> -0.5519 25 O7 -3.4959 4.0048 1.3350 O.3 1 <0> -0.5147 26 H6 -2.3444 -3.8447 3.9449 H 1 <0> 0.1248 27 H7 -3.3214 -2.7530 1.9669 H 1 <0> 0.1251 28 H8 -3.3030 -0.2990 1.7785 H 1 <0> 0.1346 29 H9 -1.3360 -2.4864 5.7324 H 1 <0> 0.1381 30 H10 -0.3067 0.7904 5.4480 H 1 <0> 0.0563 31 H11 -1.8819 0.8733 6.2726 H 1 <0> 0.0578 32 H12 -0.2240 -0.1880 7.6256 H 1 <0> 0.3842 33 H13 1.0053 1.8021 0.0021 H 1 <0> 0.0612 34 H14 -0.5445 1.7859 -0.8732 H 1 <0> 0.0678 35 H15 0.4417 -0.3872 -0.7693 H 1 <0> 0.3823 36 H16 -1.1997 4.9780 0.1377 H 1 <0> 0.3844 37 H17 -1.8799 5.7439 3.3550 H 1 <0> 0.3854 38 H18 -4.4149 3.7287 1.2157 H 1 <0> 0.3770 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 32 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 33 1 35 21 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC03875035 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.4902 2 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.2443 3 O1 0.6261 -0.4758 1.1883 O.2 1 <0> -0.8496 4 C2 -1.7518 -0.4668 0.0163 C.3 1 <0> -0.4509 5 C3 -1.8771 -1.9917 0.0093 C.3 1 <0> -0.0983 6 C4 -3.3564 -2.3820 0.0213 C.3 1 <0> -0.1167 7 C5 -3.4816 -3.9068 0.0143 C.3 1 <0> 0.0968 8 N1 -4.8981 -4.2806 0.0258 N.2 1 <0> -0.5108 9 C6 -5.3733 -4.9583 -0.9108 C.1 1 <0> 0.2280 10 S2 -5.9639 -5.8007 -2.0749 S.2 1 <0> -0.0310 11 H1 1.0001 2.1870 0.0043 H 1 <0> 0.1078 12 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1131 13 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.0794 14 H4 -2.2257 -0.0675 0.9130 H 1 <0> 0.0855 15 H5 -2.2427 -0.0579 -0.8669 H 1 <0> 0.1187 16 H6 -1.4032 -2.3910 -0.8874 H 1 <0> 0.0801 17 H7 -1.3862 -2.4006 0.8924 H 1 <0> 0.0731 18 H8 -3.8302 -1.9826 0.9180 H 1 <0> 0.0762 19 H9 -3.8472 -1.9731 -0.8618 H 1 <0> 0.0726 20 H10 -3.0077 -4.3062 -0.8824 H 1 <0> 0.0711 21 H11 -2.9907 -4.3158 0.8975 H 1 <0> 0.1007 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 14 1 9 4 15 1 10 5 6 1 11 5 16 1 12 5 17 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 8 1 17 7 20 1 18 7 21 1 19 8 9 2 20 9 10 2 @MOLECULE ZINC00392005 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-hydroxyphenyl)-propanoic acid @ATOM 1 C1 -4.6662 4.6446 1.6985 C.ar 1 <0> -0.1224 2 C2 -5.7795 3.8749 1.4149 C.ar 1 <0> -0.0965 3 C3 -5.6381 2.5289 1.1393 C.ar 1 <0> -0.1380 4 C4 -4.3771 1.9499 1.1433 C.ar 1 <0> 0.1227 5 C5 -3.2625 2.7230 1.4332 C.ar 1 <0> -0.1428 6 C6 -3.4092 4.0692 1.7074 C.ar 1 <0> -0.1225 7 C7 -1.8920 2.0964 1.4430 C.3 1 <0> -0.0792 8 C8 -1.3313 2.0738 0.0196 C.3 1 <0> -0.0083 9 H1 -2.0359 1.5677 -0.6404 H 1 <0> 0.1411 10 C9 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4582 11 O1 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6168 12 O2 -4.2348 0.6268 0.8678 O.3 1 <0> -0.4922 13 H2 -4.7788 5.6971 1.9131 H 1 <0> 0.1308 14 H3 -6.7605 4.3268 1.4086 H 1 <0> 0.1317 15 H4 -6.5078 1.9283 0.9175 H 1 <0> 0.1347 16 H5 -2.5413 4.6724 1.9292 H 1 <0> 0.1285 17 H6 -1.9613 1.0769 1.8225 H 1 <0> 0.1192 18 H7 -1.2308 2.6788 2.0847 H 1 <0> 0.0917 19 H8 -0.4757 3.9419 0.1483 H 1 <0> 0.4327 20 H9 -0.8166 3.4649 -1.4080 H 1 <0> 0.4339 21 H10 -4.2860 0.0552 1.6461 H 1 <0> 0.3997 22 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6984 23 N1 -1.1491 3.4602 -0.4452 N.4 1 <0> -0.6265 24 H11 -2.0488 3.9526 -0.3990 H 1 <0> 0.4187 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 12 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC02034481 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0638 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5330 3 C2 -1.1723 -0.7051 0.0038 C.2 1 <0> 0.3075 4 H1 -2.7350 -3.4655 -0.0036 H 1 <0> 0.4387 5 C3 -1.1252 -2.0876 -0.0039 C.2 1 <0> -0.0812 6 N2 -2.4470 -2.5393 0.0004 N.am 1 <0> -0.5984 7 C4 -3.2507 -1.4568 0.0103 C.2 1 <0> 0.6683 8 O1 -4.4674 -1.4827 0.0168 O.2 1 <0> -0.5782 9 N3 -2.4946 -0.3424 0.0125 N.am 1 <0> -0.6200 10 C5 0.1227 -2.7252 -0.0133 C.2 1 <0> 0.5066 11 O2 0.1987 -4.0756 -0.0214 O.3 1 <0> -0.6633 12 N4 1.2297 -1.9922 -0.0146 N.2 1 <0> -0.6335 13 C6 1.1769 -0.6627 -0.0127 C.2 1 <0> 0.6590 14 O3 2.2172 -0.0252 -0.0197 O.2 1 <0> -0.5879 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1037 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0595 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0598 18 H5 -2.8304 0.5676 0.0196 H 1 <0> 0.4287 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 13 am 6 2 3 1 7 3 9 1 8 3 5 2 9 4 6 1 10 5 10 1 11 5 6 1 12 6 7 am 13 7 8 2 14 7 9 am 15 9 18 1 16 10 11 1 17 10 12 2 18 12 13 1 19 13 14 2 @MOLECULE ZINC04655423 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11S,12R,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid @ATOM 1 C1 0.6426 1.2364 -3.3668 C.3 1 <0> -0.1542 2 C2 1.1883 0.7520 -2.0220 C.3 1 <0> -0.1251 3 C3 0.4076 1.4159 -0.8859 C.3 1 <0> -0.1223 4 C4 0.9533 0.9315 0.4589 C.3 1 <0> -0.1129 5 C5 0.1727 1.5953 1.5950 C.3 1 <0> -0.1038 6 C6 0.7101 1.1182 2.9196 C.2 1 <0> -0.1591 7 C7 1.0696 1.9869 3.8319 C.2 1 <0> -0.1547 8 C8 0.7958 3.4542 3.6245 C.3 1 <0> -0.1298 9 C9 0.0331 4.0062 4.8306 C.3 1 <0> 0.0813 10 H1 -0.8680 3.4145 4.9924 H 1 <0> 0.1009 11 C10 -0.3538 5.4627 4.5664 C.3 1 <0> 0.0845 12 H2 0.5472 6.0543 4.4045 H 1 <0> 0.0966 13 C11 -1.1165 6.0146 5.7724 C.3 1 <0> -0.1305 14 C12 -1.3903 7.4819 5.5650 C.2 1 <0> -0.1600 15 C13 -2.6097 7.9445 5.6884 C.2 1 <0> -0.1396 16 C14 -3.7087 7.0464 6.1950 C.3 1 <0> -0.0823 17 C15 -4.3956 7.7036 7.3643 C.2 1 <0> -0.1719 18 C16 -5.6972 7.8516 7.3607 C.2 1 <0> -0.1380 19 C17 -6.5252 7.2122 6.2760 C.3 1 <0> -0.1044 20 C18 -7.6334 6.3693 6.9104 C.3 1 <0> -0.0921 21 C19 -8.4741 5.7201 5.8092 C.3 1 <0> -0.1580 22 C20 -9.5657 4.8900 6.4340 C.2 1 <0> 0.4572 23 O1 -9.6614 4.8243 7.6366 O.co2 1 <0> -0.6420 24 O2 -1.1840 5.5319 3.4053 O.3 1 <0> -0.5522 25 O3 0.8633 3.9369 5.9916 O.3 1 <0> -0.5526 26 H3 0.7520 2.3188 -3.4347 H 1 <0> 0.0535 27 H4 1.1987 0.7635 -4.1762 H 1 <0> 0.0521 28 H5 -0.4118 0.9721 -3.4475 H 1 <0> 0.0542 29 H6 2.2426 1.0164 -1.9413 H 1 <0> 0.0593 30 H7 1.0788 -0.3303 -1.9541 H 1 <0> 0.0599 31 H8 -0.6468 1.1515 -0.9666 H 1 <0> 0.0626 32 H9 0.5171 2.4982 -0.9538 H 1 <0> 0.0618 33 H10 0.8438 -0.1509 0.5268 H 1 <0> 0.0607 34 H11 2.0077 1.1958 0.5397 H 1 <0> 0.0601 35 H12 0.2821 2.6777 1.5271 H 1 <0> 0.0771 36 H13 -0.8817 1.3310 1.5143 H 1 <0> 0.0701 37 H14 0.7990 0.0601 3.1168 H 1 <0> 0.1077 38 H15 1.5622 1.6515 4.7326 H 1 <0> 0.1108 39 H16 1.7398 3.9883 3.5162 H 1 <0> 0.0700 40 H17 0.1971 3.5883 2.7236 H 1 <0> 0.0953 41 H18 -2.0606 5.4806 5.8807 H 1 <0> 0.0825 42 H19 -0.5178 5.8805 6.6733 H 1 <0> 0.0854 43 H20 -0.5813 8.1521 5.3147 H 1 <0> 0.1050 44 H21 -2.8274 8.9696 5.4270 H 1 <0> 0.1073 45 H22 -4.4326 6.8734 5.3987 H 1 <0> 0.0869 46 H23 -3.2828 6.0944 6.5120 H 1 <0> 0.0786 47 H24 -3.8148 8.0526 8.2053 H 1 <0> 0.1044 48 H25 -6.1768 8.4319 8.1350 H 1 <0> 0.1077 49 H26 -6.9702 7.9883 5.6534 H 1 <0> 0.0658 50 H27 -5.8896 6.5740 5.6622 H 1 <0> 0.0708 51 H28 -7.1884 5.5932 7.5330 H 1 <0> 0.0601 52 H29 -8.2691 7.0075 7.5242 H 1 <0> 0.0600 53 H30 -8.9191 6.4962 5.1865 H 1 <0> 0.0622 54 H31 -7.8385 5.0819 5.1953 H 1 <0> 0.0616 55 H32 -2.0056 5.0273 3.4787 H 1 <0> 0.3773 56 H33 1.6849 4.4416 5.9182 H 1 <0> 0.3732 57 O4 -10.4316 4.2235 5.6544 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 11 1 26 9 25 1 27 11 12 1 28 11 13 1 29 11 24 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC12359951 30 31 0 0 0 SMALL USER_CHARGES (1R,2S)-1,2-diphenylethane-1,2-diol @ATOM 1 C1 -0.1699 -4.7963 1.3978 C.ar 1 <0> -0.1182 2 C2 -1.3728 -4.1209 1.3094 C.ar 1 <0> -0.1166 3 C3 -1.3915 -2.7387 1.3170 C.ar 1 <0> -0.1004 4 C4 -0.2075 -2.0319 1.4138 C.ar 1 <0> -0.1119 5 C5 0.9958 -2.7073 1.4973 C.ar 1 <0> -0.1137 6 C6 1.0142 -4.0895 1.4941 C.ar 1 <0> -0.1160 7 C7 -0.2279 -0.5251 1.4221 C.3 1 <0> 0.1244 8 H1 -1.1950 -0.1768 1.7847 H 1 <0> 0.1084 9 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1245 10 H2 0.9692 -0.3523 -0.3606 H 1 <0> 0.1081 11 C9 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1109 12 C10 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1135 13 C11 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1157 14 C12 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1180 15 C13 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1163 16 C14 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1017 17 O1 -1.0317 -0.4897 -0.8568 O.3 1 <0> -0.5405 18 O2 0.8058 -0.0394 2.2809 O.3 1 <0> -0.5408 19 H3 -0.1553 -5.8762 1.3919 H 1 <0> 0.1231 20 H4 -2.2979 -4.6731 1.2341 H 1 <0> 0.1240 21 H5 -2.3313 -2.2110 1.2476 H 1 <0> 0.1208 22 H6 1.9212 -2.1551 1.5686 H 1 <0> 0.1186 23 H7 1.9539 -4.6172 1.5635 H 1 <0> 0.1238 24 H8 -2.1527 1.6249 0.0211 H 1 <0> 0.1182 25 H9 -2.1860 4.0870 0.0436 H 1 <0> 0.1239 26 H10 -0.0705 5.3471 0.0318 H 1 <0> 0.1232 27 H11 2.0784 4.1450 0.0052 H 1 <0> 0.1241 28 H12 2.1118 1.6830 -0.0087 H 1 <0> 0.1210 29 H13 -1.9216 -0.2179 -0.5938 H 1 <0> 0.3740 30 H14 1.6958 -0.3112 2.0179 H 1 <0> 0.3742 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 9 1 15 7 18 1 16 9 10 1 17 9 11 1 18 9 17 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @MOLECULE ZINC06661425 16 15 0 0 0 SMALL USER_CHARGES (E)-pent-2-en-1-ol @ATOM 1 C1 -3.7488 -1.9562 -2.1956 C.3 1 <0> -0.1491 2 C2 -3.1701 -2.0223 -0.7808 C.3 1 <0> -0.0979 3 C3 -1.7563 -1.5007 -0.7915 C.2 1 <0> -0.1440 4 C4 -1.4117 -0.5257 0.0127 C.2 1 <0> -0.1630 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1042 6 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5718 7 H1 -4.7714 -2.3335 -2.1878 H 1 <0> 0.0580 8 H2 -3.7455 -0.9226 -2.5416 H 1 <0> 0.0559 9 H3 -3.1418 -2.5655 -2.8653 H 1 <0> 0.0557 10 H4 -3.1734 -3.0560 -0.4348 H 1 <0> 0.0728 11 H5 -3.7771 -1.4131 -0.1111 H 1 <0> 0.0673 12 H6 -1.0271 -1.9307 -1.4622 H 1 <0> 0.1100 13 H7 -2.1409 -0.0957 0.6834 H 1 <0> 0.1150 14 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0503 15 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0552 16 H10 0.8606 1.8301 0.0037 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 12 1 10 4 5 1 11 4 13 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE ZINC01544807 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5216 0.0104 C.3 1 <0> -0.1431 2 C2 1.2815 2.3325 0.0023 C.3 1 <0> -0.0514 3 S1 2.5388 1.2528 0.8324 S.3 1 <0> -0.2169 4 S2 1.7599 -0.5564 0.1294 S.3 1 <0> -0.1609 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0264 6 H1 -0.5658 -0.3846 0.8510 H 1 <0> 0.1110 7 C4 -0.6091 -0.5219 -1.3015 C.3 1 <0> -0.1052 8 C5 -0.6997 -2.0484 -1.2512 C.3 1 <0> -0.1224 9 C6 -1.3109 -2.5663 -2.5547 C.3 1 <0> -0.0906 10 C7 -1.4015 -4.0928 -2.5044 C.3 1 <0> -0.1841 11 C8 -2.0035 -4.6029 -3.7883 C.2 1 <0> 0.4878 12 O1 -2.3298 -3.8182 -4.6625 O.co2 1 <0> -0.7002 13 O2 -2.1642 -5.8002 -3.9528 O.co2 1 <0> -0.7085 14 H2 -0.5824 1.8293 0.8911 H 1 <0> 0.0829 15 H3 -0.5991 1.8387 -0.8560 H 1 <0> 0.0968 16 H4 1.5859 2.5478 -1.0219 H 1 <0> 0.1009 17 H5 1.1519 3.2593 0.5612 H 1 <0> 0.1206 18 H6 -1.6074 -0.1026 -1.4265 H 1 <0> 0.0826 19 H7 0.0184 -0.2227 -2.1410 H 1 <0> 0.0785 20 H8 0.2986 -2.4677 -1.1262 H 1 <0> 0.0609 21 H9 -1.3272 -2.3477 -0.4116 H 1 <0> 0.0588 22 H10 -2.3092 -2.1470 -2.6796 H 1 <0> 0.0592 23 H11 -0.6834 -2.2671 -3.3942 H 1 <0> 0.0599 24 H12 -0.4031 -4.5121 -2.3794 H 1 <0> 0.0552 25 H13 -2.0289 -4.3920 -1.6648 H 1 <0> 0.0546 @BOND 1 1 5 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 7 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 1 @MOLECULE ZINC04655422 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid @ATOM 1 C1 -1.4747 6.0820 -6.8023 C.3 1 <0> -0.1543 2 C2 -0.3221 5.6731 -5.8829 C.3 1 <0> -0.1250 3 C3 -0.4873 4.2066 -5.4794 C.3 1 <0> -0.1223 4 C4 0.6653 3.7977 -4.5600 C.3 1 <0> -0.1129 5 C5 0.5002 2.3311 -4.1565 C.3 1 <0> -0.1027 6 C6 1.6354 1.9284 -3.2509 C.2 1 <0> -0.1569 7 C7 1.3829 1.3875 -2.0848 C.2 1 <0> -0.1516 8 C8 -0.0308 1.0182 -1.7158 C.3 1 <0> -0.1277 9 C9 -0.0738 -0.4410 -1.2579 C.3 1 <0> 0.0796 10 H1 0.6397 -0.5885 -0.4471 H 1 <0> 0.1040 11 C10 -1.4823 -0.7798 -0.7657 C.3 1 <0> 0.0813 12 H2 -1.7076 -0.1916 0.1239 H 1 <0> 0.1034 13 C11 -1.5590 -2.2694 -0.4251 C.3 1 <0> -0.1283 14 C12 -2.9064 -2.5789 0.1745 C.2 1 <0> -0.1620 15 C13 -3.6457 -3.5337 -0.3334 C.2 1 <0> -0.1383 16 C14 -3.0859 -4.4290 -1.4086 C.3 1 <0> -0.0824 17 C15 -3.2737 -5.8702 -1.0104 C.2 1 <0> -0.1719 18 C16 -3.8656 -6.7042 -1.8290 C.2 1 <0> -0.1383 19 C17 -4.2007 -6.2716 -3.2332 C.3 1 <0> -0.1040 20 C18 -3.6245 -7.2803 -4.2289 C.3 1 <0> -0.0921 21 C19 -3.9648 -6.8411 -5.6544 C.3 1 <0> -0.1577 22 C20 -3.3973 -7.8346 -6.6351 C.2 1 <0> 0.4572 23 O1 -2.7836 -8.7954 -6.2350 O.co2 1 <0> -0.6420 24 O2 -2.4309 -0.4760 -1.7904 O.3 1 <0> -0.5531 25 O3 0.2662 -1.2940 -2.3527 O.3 1 <0> -0.5507 26 H3 -1.3571 7.1268 -7.0897 H 1 <0> 0.0521 27 H4 -1.4669 5.4565 -7.6949 H 1 <0> 0.0543 28 H5 -2.4213 5.9540 -6.2772 H 1 <0> 0.0537 29 H6 -0.3300 6.2987 -4.9902 H 1 <0> 0.0592 30 H7 0.6244 5.8012 -6.4079 H 1 <0> 0.0598 31 H8 -0.4794 3.5811 -6.3720 H 1 <0> 0.0626 32 H9 -1.4338 4.0786 -4.9543 H 1 <0> 0.0618 33 H10 0.6575 4.4232 -3.6673 H 1 <0> 0.0600 34 H11 1.6119 3.9257 -5.0850 H 1 <0> 0.0604 35 H12 0.5080 1.7056 -5.0491 H 1 <0> 0.0698 36 H13 -0.4464 2.2031 -3.6314 H 1 <0> 0.0761 37 H14 2.6572 2.0857 -3.5632 H 1 <0> 0.1067 38 H15 2.1878 1.2062 -1.3879 H 1 <0> 0.1059 39 H16 -0.6780 1.1459 -2.5835 H 1 <0> 0.0879 40 H17 -0.3755 1.6630 -0.9074 H 1 <0> 0.0773 41 H18 -1.4215 -2.8572 -1.3327 H 1 <0> 0.0897 42 H19 -0.7764 -2.5191 0.2914 H 1 <0> 0.0768 43 H20 -3.2626 -2.0136 1.0230 H 1 <0> 0.1048 44 H21 -4.6564 -3.6791 0.0183 H 1 <0> 0.1070 45 H22 -3.6079 -4.2403 -2.3468 H 1 <0> 0.0868 46 H23 -2.0233 -4.2228 -1.5363 H 1 <0> 0.0803 47 H24 -2.9203 -6.2155 -0.0500 H 1 <0> 0.1040 48 H25 -4.1133 -7.7018 -1.4977 H 1 <0> 0.1075 49 H26 -5.2834 -6.2237 -3.3499 H 1 <0> 0.0655 50 H27 -3.7710 -5.2880 -3.4226 H 1 <0> 0.0710 51 H28 -2.5419 -7.3282 -4.1121 H 1 <0> 0.0603 52 H29 -4.0543 -8.2639 -4.0394 H 1 <0> 0.0598 53 H30 -5.0475 -6.7932 -5.7712 H 1 <0> 0.0620 54 H31 -3.5351 -5.8575 -5.8439 H 1 <0> 0.0617 55 H32 -2.2910 -0.9644 -2.6132 H 1 <0> 0.3719 56 H33 -0.3278 -1.2156 -3.1117 H 1 <0> 0.3715 57 O4 -3.5735 -7.6522 -7.9532 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 11 1 26 9 25 1 27 11 12 1 28 11 13 1 29 11 24 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC03875757 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0144 1.2113 0.0087 C.2 1 <0> 0.7069 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5286 3 N1 1.1435 1.9010 0.0013 N.am 1 <0> -0.8565 4 N2 -1.1906 1.8692 0.0179 N.am 1 <0> -0.6943 5 C2 -2.3486 1.1795 0.0196 C.2 1 <0> 0.7069 6 O2 -2.3321 -0.0358 0.0129 O.2 1 <0> -0.5285 7 N3 -3.5248 1.8375 0.0288 N.am 1 <0> -0.8565 8 H1 1.9900 1.4274 -0.0093 H 1 <0> 0.4225 9 H2 1.1303 2.8708 0.0067 H 1 <0> 0.3996 10 H3 -1.2038 2.8391 0.0232 H 1 <0> 0.4064 11 H4 -3.5379 2.8074 0.0341 H 1 <0> 0.3996 12 H5 -4.3582 1.3411 0.0300 H 1 <0> 0.4225 @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 3 8 1 5 3 9 1 6 4 5 am 7 4 10 1 8 5 6 2 9 5 7 am 10 7 11 1 11 7 12 1 @MOLECULE ZINC12359923 24 25 0 0 0 SMALL USER_CHARGES (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one @ATOM 1 C1 2.2305 0.9291 -0.9272 C.3 1 <0> -0.0370 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0370 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1659 4 C3 -0.6856 1.6636 -1.2566 C.3 1 <0> -0.1497 5 C4 0.0844 2.9646 -1.5613 C.3 1 <0> -0.1500 6 C5 1.1581 3.0641 -0.4554 C.3 1 <0> 0.0389 7 H2 2.0824 3.5111 -0.8214 H 1 <0> 0.1668 8 C6 0.5670 3.8511 0.7278 C.3 1 <0> -0.1809 9 C7 -0.7269 3.1746 1.1328 C.2 1 <0> 0.3417 10 O1 -1.7245 3.8196 1.3503 O.2 1 <0> -0.3988 11 C8 -0.7385 1.6450 1.2446 C.3 1 <0> -0.1773 12 H3 1.8204 0.9848 -1.9356 H 1 <0> 0.1202 13 H4 3.2264 1.3720 -0.9150 H 1 <0> 0.1275 14 H5 2.2931 -0.1142 -0.6176 H 1 <0> 0.1264 15 H6 -0.5922 0.9649 -2.0879 H 1 <0> 0.1084 16 H7 -1.7353 1.8820 -1.0606 H 1 <0> 0.1120 17 H8 -0.5874 3.8218 -1.5150 H 1 <0> 0.1124 18 H9 0.5558 2.9046 -2.5423 H 1 <0> 0.1084 19 H10 1.2164 3.8475 1.4882 H 1 <0> 0.1126 20 H11 0.3682 4.8791 0.4250 H 1 <0> 0.1380 21 H12 -1.6762 1.2981 1.2660 H 1 <0> 0.1195 22 H13 -0.2146 1.3390 2.1501 H 1 <0> 0.1253 23 N1 1.3230 1.6782 -0.0015 N.4 1 <0> -0.3977 24 H14 1.7200 1.6630 0.9452 H 1 <0> 0.4304 @BOND 1 1 12 1 2 1 13 1 3 1 14 1 4 1 23 1 5 2 3 1 6 2 11 1 7 2 4 1 8 2 23 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 1 13 5 17 1 14 5 18 1 15 6 7 1 16 6 8 1 17 6 23 1 18 8 9 1 19 8 19 1 20 8 20 1 21 9 10 2 22 9 11 1 23 11 21 1 24 11 22 1 25 23 24 1 @MOLECULE ZINC06437922 17 17 0 0 0 SMALL USER_CHARGES (5R)-5-methylhexahydropyrimidine-2,4-dione @ATOM 1 C1 2.0546 1.7702 1.3727 C.3 1 <0> -0.1455 2 C2 1.4175 1.9908 -0.0008 C.3 1 <0> -0.1328 3 H1 1.4207 3.0638 -0.2430 H 1 <0> 0.1296 4 C3 -0.0178 1.4599 0.0101 C.3 1 <0> 0.1115 5 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.7403 6 C4 0.9385 -0.6779 -0.6853 C.2 1 <0> 0.7124 7 O1 0.8656 -1.8890 -0.7562 O.2 1 <0> -0.5638 8 N2 1.9543 -0.0454 -1.2960 N.am 1 <0> -0.6918 9 C5 2.2113 1.2521 -1.0489 C.2 1 <0> 0.5259 10 O2 3.0802 1.8270 -1.6688 O.2 1 <0> -0.5021 11 H2 1.4750 2.3093 2.1366 H 1 <0> 0.0798 12 H3 3.0879 2.1474 1.3624 H 1 <0> 0.0700 13 H4 2.0589 0.6953 1.6065 H 1 <0> 0.0618 14 H5 -0.5329 1.8142 0.9152 H 1 <0> 0.1048 15 H6 -0.5502 1.8239 -0.8810 H 1 <0> 0.0753 16 H7 -0.7571 -0.5676 0.5642 H 1 <0> 0.4507 17 H8 2.5906 -0.5886 -2.0102 H 1 <0> 0.4544 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 am 12 5 16 1 13 6 7 2 14 6 8 am 15 8 9 am 16 8 17 1 17 9 10 2 @MOLECULE ZINC06481415 17 17 0 0 0 SMALL USER_CHARGES (5S)-5-methylhexahydropyrimidine-2,4-dione @ATOM 1 C1 3.6629 1.9885 0.5597 C.3 1 <0> -0.1375 2 C2 2.2869 1.3779 0.8326 C.3 1 <0> -0.1320 3 H1 2.0497 1.4626 1.9034 H 1 <0> 0.1186 4 C3 1.2294 2.1082 0.0016 C.3 1 <0> 0.1123 5 N1 -0.0161 1.3387 0.0094 N.am 1 <0> -0.7428 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.7118 7 O1 -1.0463 -0.6109 -0.0968 O.2 1 <0> -0.5635 8 N2 1.1513 -0.6927 0.1008 N.am 1 <0> -0.6929 9 C5 2.2979 -0.0806 0.4493 C.2 1 <0> 0.5225 10 O2 3.3392 -0.7015 0.4556 O.2 1 <0> -0.4986 11 H2 3.6540 3.0523 0.8395 H 1 <0> 0.0747 12 H3 3.9009 1.8927 -0.5100 H 1 <0> 0.0651 13 H4 4.4230 1.4595 1.1533 H 1 <0> 0.0769 14 H5 1.0475 3.1037 0.4327 H 1 <0> 0.1042 15 H6 1.5866 2.2164 -1.0332 H 1 <0> 0.0758 16 H7 -0.9846 1.8600 0.0215 H 1 <0> 0.4509 17 H8 1.1644 -1.7733 -0.1045 H 1 <0> 0.4546 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 am 12 5 16 1 13 6 7 2 14 6 8 am 15 8 9 am 16 8 17 1 17 9 10 2 @MOLECULE ZINC04098984 69 70 0 0 0 SMALL USER_CHARGES 6-[3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.1667 3.1066 1.7987 C.3 1 <0> -0.1261 2 C2 1.4012 2.1012 0.9776 C.2 1 <0> -0.1073 3 C3 0.5479 2.5534 0.0744 C.2 1 <0> -0.0974 4 C4 -0.2887 1.6648 -0.7994 C.3 1 <0> -0.0178 5 C5 0.2802 0.2444 -0.8041 C.3 1 <0> -0.1099 6 C6 0.5080 -0.1941 0.6476 C.3 1 <0> -0.1224 7 C7 1.6460 0.6429 1.2355 C.3 1 <0> -0.0820 8 C8 -0.2915 2.2147 -2.2272 C.3 1 <0> -0.1393 9 C9 -1.7217 1.6355 -0.2643 C.3 1 <0> -0.1392 10 C10 0.4153 3.9569 -0.0768 C.2 1 <0> -0.0889 11 C11 1.5016 4.7127 -0.3842 C.2 1 <0> -0.1249 12 C12 1.3551 6.0914 -0.6200 C.2 1 <0> -0.0594 13 C13 2.4459 6.8502 -0.9286 C.2 1 <0> -0.1390 14 C14 2.2998 8.2256 -1.1638 C.2 1 <0> -0.0782 15 C15 3.3917 8.9853 -1.4727 C.2 1 <0> -0.1412 16 C16 3.2657 10.3769 -1.5966 C.2 1 <0> 0.0295 17 C17 4.3276 11.1232 -2.0155 C.2 1 <0> -0.2202 18 C18 4.2327 12.5294 -2.0458 C.2 1 <0> 0.4970 19 O1 3.2391 13.0820 -1.6101 O.2 1 <0> -0.4856 20 O2 5.2439 13.2635 -2.5581 O.3 1 <0> -0.3454 21 C19 5.0803 14.6831 -2.5569 C.3 1 <0> 0.2312 22 H1 4.8654 15.0234 -1.5439 H 1 <0> 0.0721 23 C20 6.3670 15.3458 -3.0559 C.3 1 <0> 0.0622 24 H2 6.6046 14.9751 -4.0530 H 1 <0> 0.0859 25 C21 6.1632 16.8630 -3.1091 C.3 1 <0> 0.1261 26 H3 5.9748 17.2409 -2.1043 H 1 <0> 0.0720 27 C22 4.9623 17.1748 -4.0074 C.3 1 <0> 0.1078 28 H4 5.1713 16.8411 -5.0238 H 1 <0> 0.0663 29 C23 3.7300 16.4416 -3.4714 C.3 1 <0> 0.0262 30 H5 3.4973 16.8050 -2.4705 H 1 <0> 0.0742 31 O3 3.9974 15.0388 -3.4189 O.3 1 <0> -0.3531 32 C24 2.5576 16.6959 -4.3835 C.2 1 <0> 0.4770 33 O4 2.0646 15.7828 -5.0025 O.co2 1 <0> -0.6013 34 O5 4.7182 18.5828 -4.0066 O.3 1 <0> -0.5545 35 O6 7.3336 17.4858 -3.6424 O.3 1 <0> -0.5426 36 O7 7.4396 15.0388 -2.1629 O.3 1 <0> -0.5571 37 C25 1.9569 11.0473 -1.2668 C.3 1 <0> -0.1365 38 C26 -0.0068 6.7305 -0.5318 C.3 1 <0> -0.1339 39 H6 2.7508 2.5865 2.5579 H 1 <0> 0.0568 40 H7 2.8355 3.6720 1.1498 H 1 <0> 0.0717 41 H8 1.4673 3.7887 2.2824 H 1 <0> 0.0663 42 H9 1.2272 0.2311 -1.3435 H 1 <0> 0.0643 43 H10 -0.4247 -0.4337 -1.2851 H 1 <0> 0.0658 44 H11 0.7789 -1.2496 0.6731 H 1 <0> 0.0646 45 H12 -0.4017 -0.0327 1.2260 H 1 <0> 0.0672 46 H13 2.5879 0.3473 0.7734 H 1 <0> 0.0740 47 H14 1.7034 0.4706 2.3103 H 1 <0> 0.0713 48 H15 -0.9755 1.6286 -2.8409 H 1 <0> 0.0558 49 H16 -0.6152 3.2555 -2.2151 H 1 <0> 0.0585 50 H17 0.7142 2.1519 -2.6428 H 1 <0> 0.0550 51 H18 -1.7224 1.2395 0.7512 H 1 <0> 0.0572 52 H19 -2.1288 2.6467 -0.2603 H 1 <0> 0.0551 53 H20 -2.3350 0.9995 -0.9027 H 1 <0> 0.0570 54 H21 -0.5493 4.4252 0.0522 H 1 <0> 0.1199 55 H22 2.4777 4.2547 -0.4474 H 1 <0> 0.1189 56 H23 3.4219 6.3923 -0.9918 H 1 <0> 0.1183 57 H24 1.3237 8.6836 -1.1006 H 1 <0> 0.1295 58 H25 4.3523 8.5146 -1.6217 H 1 <0> 0.1253 59 H26 5.2412 10.6369 -2.3241 H 1 <0> 0.1379 60 H27 3.9667 18.8520 -4.5524 H 1 <0> 0.4010 61 H28 8.1338 17.3297 -3.1224 H 1 <0> 0.3787 62 H29 7.6212 14.0929 -2.0768 H 1 <0> 0.3885 63 H30 1.2566 10.3068 -0.8805 H 1 <0> 0.0595 64 H31 2.1230 11.8178 -0.5139 H 1 <0> 0.0982 65 H32 1.5446 11.5023 -2.1674 H 1 <0> 0.0879 66 H33 -0.1827 7.0716 0.4884 H 1 <0> 0.0747 67 H34 -0.0540 7.5806 -1.2124 H 1 <0> 0.0728 68 H35 -0.7688 6.0015 -0.8076 H 1 <0> 0.0694 69 O8 2.0611 17.9367 -4.5083 O.co2 1 <0> -0.7451 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 42 1 14 5 43 1 15 6 7 1 16 6 44 1 17 6 45 1 18 7 46 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 2 27 10 54 1 28 11 12 1 29 11 55 1 30 12 13 2 31 12 38 1 32 13 14 1 33 13 56 1 34 14 15 2 35 14 57 1 36 15 16 1 37 15 58 1 38 16 17 2 39 16 37 1 40 17 18 1 41 17 59 1 42 18 19 2 43 18 20 1 44 20 21 1 45 21 22 1 46 21 31 1 47 21 23 1 48 23 24 1 49 23 25 1 50 23 36 1 51 25 26 1 52 25 27 1 53 25 35 1 54 27 28 1 55 27 29 1 56 27 34 1 57 29 30 1 58 29 31 1 59 29 32 1 60 32 33 2 61 32 69 1 62 34 60 1 63 35 61 1 64 36 62 1 65 37 63 1 66 37 64 1 67 37 65 1 68 38 66 1 69 38 67 1 70 38 68 1 @MOLECULE ZINC04521470 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4451 2.1287 0.0861 C.3 1 <0> -0.1538 2 C2 -0.4043 0.6196 -0.1629 C.3 1 <0> -0.1262 3 C3 -1.7788 0.0165 0.1335 C.3 1 <0> -0.1212 4 C4 -1.7380 -1.4926 -0.1154 C.3 1 <0> -0.1148 5 C5 -3.1125 -2.0957 0.1810 C.3 1 <0> -0.1015 6 C6 -3.0723 -3.5821 -0.0643 C.2 1 <0> -0.1627 7 C7 -3.4782 -4.4106 0.8657 C.2 1 <0> -0.1489 8 C8 -4.1352 -3.8794 2.1136 C.3 1 <0> -0.0841 9 C9 -5.4655 -4.5598 2.3095 C.2 1 <0> -0.1569 10 C10 -5.7479 -5.1285 3.4552 C.2 1 <0> -0.1459 11 C11 -4.8158 -4.9643 4.6280 C.3 1 <0> -0.0847 12 C12 -5.5882 -4.4497 5.8153 C.2 1 <0> -0.1608 13 C13 -5.5275 -5.0828 6.9605 C.2 1 <0> -0.1499 14 C14 -4.5540 -6.2186 7.1430 C.3 1 <0> -0.1038 15 C15 -3.7006 -5.9640 8.3871 C.3 1 <0> -0.1123 16 C16 -2.7123 -7.1171 8.5724 C.3 1 <0> -0.1194 17 C17 -1.8589 -6.8625 9.8165 C.3 1 <0> -0.1204 18 C18 -0.8706 -8.0156 10.0018 C.3 1 <0> -0.0934 19 C19 -0.0172 -7.7610 11.2459 C.3 1 <0> -0.1840 20 C20 0.9563 -8.8968 11.4284 C.2 1 <0> 0.4873 21 O1 0.9666 -9.8240 10.6367 O.co2 1 <0> -0.7001 22 O2 1.7336 -8.8886 12.3677 O.co2 1 <0> -0.7101 23 H1 0.5341 2.5584 -0.1250 H 1 <0> 0.0529 24 H2 -1.1902 2.5845 -0.5659 H 1 <0> 0.0524 25 H3 -0.7083 2.3183 1.1267 H 1 <0> 0.0538 26 H4 -0.1410 0.4301 -1.2035 H 1 <0> 0.0599 27 H5 0.3408 0.1638 0.4892 H 1 <0> 0.0616 28 H6 -2.0420 0.2061 1.1742 H 1 <0> 0.0616 29 H7 -2.5238 0.4723 -0.5185 H 1 <0> 0.0602 30 H8 -1.4747 -1.6821 -1.1560 H 1 <0> 0.0607 31 H9 -0.9929 -1.9484 0.5366 H 1 <0> 0.0631 32 H10 -3.3757 -1.9061 1.2216 H 1 <0> 0.0761 33 H11 -3.8575 -1.6399 -0.4711 H 1 <0> 0.0671 34 H12 -2.7089 -3.9642 -1.0068 H 1 <0> 0.1078 35 H13 -3.3419 -5.4743 0.7382 H 1 <0> 0.1090 36 H14 -3.4955 -4.0777 2.9736 H 1 <0> 0.0850 37 H15 -4.2878 -2.8047 2.0145 H 1 <0> 0.0827 38 H16 -6.1861 -4.5784 1.5052 H 1 <0> 0.1078 39 H17 -6.6487 -5.7151 3.5594 H 1 <0> 0.1090 40 H18 -4.3693 -5.9275 4.8748 H 1 <0> 0.0865 41 H19 -4.0296 -4.2546 4.3706 H 1 <0> 0.0821 42 H20 -6.1917 -3.5589 5.7220 H 1 <0> 0.1062 43 H21 -6.1751 -4.7907 7.7740 H 1 <0> 0.1079 44 H22 -5.1034 -7.1521 7.2641 H 1 <0> 0.0691 45 H23 -3.9083 -6.2879 6.2675 H 1 <0> 0.0752 46 H24 -3.1512 -5.0304 8.2661 H 1 <0> 0.0599 47 H25 -4.3463 -5.8946 9.2626 H 1 <0> 0.0597 48 H26 -3.2617 -8.0507 8.6935 H 1 <0> 0.0602 49 H27 -2.0666 -7.1864 7.6969 H 1 <0> 0.0598 50 H28 -1.3095 -5.9289 9.6954 H 1 <0> 0.0539 51 H29 -2.5046 -6.7932 10.6920 H 1 <0> 0.0539 52 H30 -1.4200 -8.9492 10.1229 H 1 <0> 0.0571 53 H31 -0.2249 -8.0849 9.1263 H 1 <0> 0.0571 54 H32 0.5322 -6.8275 11.1248 H 1 <0> 0.0540 55 H33 -0.6629 -7.6917 12.1214 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 2 25 9 38 1 26 10 11 1 27 10 39 1 28 11 12 1 29 11 40 1 30 11 41 1 31 12 13 2 32 12 42 1 33 13 14 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 16 1 39 15 46 1 40 15 47 1 41 16 17 1 42 16 48 1 43 16 49 1 44 17 18 1 45 17 50 1 46 17 51 1 47 18 19 1 48 18 52 1 49 18 53 1 50 19 20 1 51 19 54 1 52 19 55 1 53 20 21 2 54 20 22 1 @MOLECULE ZINC04655421 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid @ATOM 1 C1 8.3295 0.2719 -7.7499 C.3 1 <0> -0.1541 2 C2 8.4520 1.3357 -6.6571 C.3 1 <0> -0.1253 3 C3 7.2949 1.1857 -5.6673 C.3 1 <0> -0.1222 4 C4 7.4174 2.2494 -4.5745 C.3 1 <0> -0.1129 5 C5 6.2603 2.0994 -3.5848 C.3 1 <0> -0.1036 6 C6 6.3809 3.1471 -2.5084 C.2 1 <0> -0.1604 7 C7 5.3686 3.9361 -2.2458 C.2 1 <0> -0.1540 8 C8 4.0301 3.6845 -2.8910 C.3 1 <0> -0.1256 9 C9 2.9502 3.6029 -1.8102 C.3 1 <0> 0.0794 10 H1 3.2276 2.8469 -1.0757 H 1 <0> 0.1086 11 C10 1.6139 3.2244 -2.4520 C.3 1 <0> 0.0814 12 H2 1.6823 2.2191 -2.8677 H 1 <0> 0.1072 13 C11 0.5102 3.2645 -1.3932 C.3 1 <0> -0.1260 14 C12 -0.7814 2.7740 -1.9952 C.2 1 <0> -0.1647 15 C13 -1.4573 1.8187 -1.4064 C.2 1 <0> -0.1414 16 C14 -1.0495 1.3413 -0.0364 C.3 1 <0> -0.0836 17 C15 -2.2419 1.3794 0.8843 C.2 1 <0> -0.1715 18 C16 -2.5844 0.3088 1.5571 C.2 1 <0> -0.1379 19 C17 -1.6900 -0.9041 1.5497 C.3 1 <0> -0.1047 20 C18 -1.3863 -1.3226 2.9896 C.3 1 <0> -0.0921 21 C19 -0.4782 -2.5539 2.9821 C.3 1 <0> -0.1581 22 C20 -0.1791 -2.9662 4.4004 C.2 1 <0> 0.4572 23 O1 -0.6445 -2.3395 5.3226 O.co2 1 <0> -0.6419 24 O2 1.3070 4.1514 -3.4954 O.3 1 <0> -0.5553 25 O3 2.8260 4.8716 -1.1643 O.3 1 <0> -0.5527 26 H3 9.1539 0.3788 -8.4550 H 1 <0> 0.0523 27 H4 8.3644 -0.7192 -7.2977 H 1 <0> 0.0539 28 H5 7.3831 0.3984 -8.2756 H 1 <0> 0.0534 29 H6 8.4171 2.3269 -7.1093 H 1 <0> 0.0596 30 H7 9.3985 1.2093 -6.1314 H 1 <0> 0.0602 31 H8 7.3298 0.1945 -5.2151 H 1 <0> 0.0623 32 H9 6.3485 1.3121 -6.1930 H 1 <0> 0.0613 33 H10 7.3825 3.2406 -5.0267 H 1 <0> 0.0606 34 H11 8.3638 2.1230 -4.0488 H 1 <0> 0.0612 35 H12 6.2952 1.1082 -3.1326 H 1 <0> 0.0698 36 H13 5.3138 2.2258 -4.1105 H 1 <0> 0.0752 37 H14 7.3019 3.2476 -1.9534 H 1 <0> 0.1083 38 H15 5.4932 4.7668 -1.5670 H 1 <0> 0.1116 39 H16 4.0636 2.7450 -3.4428 H 1 <0> 0.0862 40 H17 3.7979 4.5000 -3.5759 H 1 <0> 0.0771 41 H18 0.3813 4.2880 -1.0412 H 1 <0> 0.0769 42 H19 0.7868 2.6243 -0.5556 H 1 <0> 0.0882 43 H20 -1.1498 3.2101 -2.9120 H 1 <0> 0.1103 44 H21 -2.3067 1.3732 -1.9028 H 1 <0> 0.1082 45 H22 -0.6752 0.3198 -0.1041 H 1 <0> 0.0868 46 H23 -0.2664 1.9899 0.3562 H 1 <0> 0.0796 47 H24 -2.8140 2.2893 0.9896 H 1 <0> 0.1046 48 H25 -3.5078 0.2953 2.1170 H 1 <0> 0.1079 49 H26 -2.1909 -1.7218 1.0316 H 1 <0> 0.0658 50 H27 -0.7584 -0.6654 1.0365 H 1 <0> 0.0708 51 H28 -0.8853 -0.5048 3.5077 H 1 <0> 0.0603 52 H29 -2.3179 -1.5613 3.5027 H 1 <0> 0.0601 53 H30 -0.9791 -3.3717 2.4640 H 1 <0> 0.0621 54 H31 0.4534 -2.3152 2.4690 H 1 <0> 0.0616 55 H32 1.2308 5.0681 -3.1972 H 1 <0> 0.3688 56 H33 2.5805 5.5934 -1.7591 H 1 <0> 0.3681 57 O4 0.6044 -4.0296 4.6392 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 11 1 26 9 25 1 27 11 12 1 28 11 13 1 29 11 24 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC03874317 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0732 1.4062 -0.8308 C.ar 1 <0> -0.0859 2 C2 1.1849 2.0922 0.0020 C.ar 1 <0> -0.0258 3 C3 0.3126 1.3779 0.8279 C.ar 1 <0> -0.1033 4 C4 0.3308 -0.0046 0.8189 C.ar 1 <0> 0.0938 5 C5 1.2167 -0.6850 -0.0116 C.ar 1 <0> 0.0764 6 C6 2.0867 0.0236 -0.8354 C.ar 1 <0> 0.0966 7 O1 2.9505 -0.6446 -1.6458 O.3 1 <0> -0.4863 8 O2 1.2322 -2.0446 -0.0183 O.3 1 <0> -0.4787 9 O3 -0.5174 -0.7003 1.6227 O.3 1 <0> -0.4812 10 C7 1.1683 3.5667 0.0096 C.2 1 <0> 0.1312 11 C8 2.3519 4.2356 0.1004 C.2 1 <0> -0.0374 12 C9 2.3527 5.6546 0.1089 C.2 1 <0> 0.4012 13 O4 3.3933 6.2877 0.1887 O.2 1 <0> -0.4464 14 C10 1.0501 6.3331 0.0174 C.ar 1 <0> -0.2690 15 C11 0.9572 7.7312 0.0184 C.ar 1 <0> 0.2250 16 C12 -0.2849 8.3310 -0.0697 C.ar 1 <0> -0.2079 17 C13 -1.4331 7.5508 -0.1581 C.ar 1 <0> 0.2004 18 C14 -1.3490 6.1675 -0.1597 C.ar 1 <0> -0.1855 19 C15 -0.1119 5.5470 -0.0726 C.ar 1 <0> 0.1879 20 O5 -0.0133 4.2011 -0.0789 O.3 1 <0> -0.1974 21 O6 -2.6481 8.1504 -0.2432 O.3 1 <0> -0.4866 22 O7 2.0786 8.4907 0.1056 O.3 1 <0> -0.4725 23 O8 3.5237 3.5485 0.1828 O.3 1 <0> -0.4491 24 H1 2.7453 1.9555 -1.4734 H 1 <0> 0.1463 25 H2 -0.3747 1.9053 1.4728 H 1 <0> 0.1442 26 H3 3.8063 -0.8341 -1.2374 H 1 <0> 0.3987 27 H4 0.6310 -2.4417 -0.6632 H 1 <0> 0.3936 28 H5 -1.3687 -0.9054 1.2124 H 1 <0> 0.3924 29 H6 -0.3642 9.4081 -0.0694 H 1 <0> 0.1517 30 H7 -2.2476 5.5724 -0.2288 H 1 <0> 0.1557 31 H8 -2.9359 8.3293 -1.1489 H 1 <0> 0.4053 32 H9 2.4687 8.7158 -0.7501 H 1 <0> 0.4040 33 H10 4.3069 4.1124 0.2436 H 1 <0> 0.4089 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 26 1 14 8 27 1 15 9 28 1 16 10 20 1 17 10 11 2 18 11 12 1 19 11 23 1 20 12 13 2 21 12 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 22 1 26 16 17 ar 27 16 29 1 28 17 18 ar 29 17 21 1 30 18 19 ar 31 18 30 1 32 19 20 1 33 21 31 1 34 22 32 1 35 23 33 1 @MOLECULE ZINC02558198 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3754 0.0096 C.ar 1 <0> -0.1024 2 C2 1.1747 2.0771 0.0020 C.ar 1 <0> -0.1002 3 C3 2.3728 1.3944 -0.0188 C.ar 1 <0> -0.1088 4 C4 2.3946 0.0048 -0.0292 C.ar 1 <0> -0.1156 5 C5 1.2077 -0.6924 -0.0120 C.ar 1 <0> -0.1045 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1063 7 C7 1.1575 -2.1996 0.0074 C.3 1 <0> 0.1548 8 N1 2.4906 -2.7418 -0.2761 N.pl3 1 <0> -0.6101 9 C8 3.6340 -2.1191 0.4114 C.3 1 <0> 0.1184 10 C9 3.7394 -0.6722 -0.0678 C.3 1 <0> 0.1329 11 H1 4.1178 -0.6597 -1.0899 H 1 <0> 0.0748 12 O1 4.6473 0.0377 0.7771 O.3 1 <0> -0.5496 13 C10 2.6645 -3.7846 -1.1440 C.cat 1 <0> 0.7566 14 N2 1.7494 -4.7496 -1.2175 N.pl3 1 <0> -0.7828 15 N3 3.7490 -3.8351 -1.9157 N.pl3 1 <0> -0.7852 16 H2 -0.9578 1.9049 0.0259 H 1 <0> 0.1356 17 H3 1.1670 3.1570 0.0120 H 1 <0> 0.1346 18 H4 3.3022 1.9444 -0.0274 H 1 <0> 0.1273 19 H5 -0.9282 -0.5527 0.0067 H 1 <0> 0.1320 20 H6 0.8293 -2.5389 0.9899 H 1 <0> 0.1093 21 H7 0.4553 -2.5489 -0.7496 H 1 <0> 0.1051 22 H8 3.4720 -2.1397 1.4891 H 1 <0> 0.1189 23 H9 4.5496 -2.6567 0.1651 H 1 <0> 0.1068 24 H10 4.7822 0.9606 0.5219 H 1 <0> 0.3950 25 H11 0.9596 -4.7129 -0.6556 H 1 <0> 0.4419 26 H12 4.4155 -3.1323 -1.8621 H 1 <0> 0.4406 27 H13 3.8723 -4.5746 -2.5312 H 1 <0> 0.4404 28 H14 1.8727 -5.4891 -1.8330 H 1 <0> 0.4406 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 1 14 7 20 1 15 7 21 1 16 8 9 1 17 8 13 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 12 1 23 12 24 1 24 13 14 2 25 13 15 1 26 14 25 1 27 14 28 1 28 15 26 1 29 15 27 1 @MOLECULE ZINC18217717 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0912 2 C2 1.1681 2.0942 0.0022 C.ar 1 <0> -0.1222 3 C3 2.3774 1.4309 -0.0134 C.ar 1 <0> -0.0727 4 C4 2.4041 0.0342 -0.0211 C.ar 1 <0> -0.0480 5 C5 1.2039 -0.6807 -0.0130 C.ar 1 <0> -0.0813 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1212 7 C7 3.6929 -0.6820 -0.0382 C.2 1 <0> 0.1659 8 N1 4.8716 -0.1471 -0.0418 N.2 1 <0> -0.2362 9 N2 5.8922 -1.0929 -0.0591 N.am 1 <0> -0.4138 10 C8 5.3969 -2.3473 -0.0680 C.2 1 <0> 0.5014 11 O1 6.0238 -3.3857 -0.0827 O.2 1 <0> -0.4657 12 C9 3.8897 -2.1836 -0.0482 C.3 1 <0> -0.1684 13 C10 7.2569 -0.7825 -0.0669 C.ar 1 <0> 0.2244 14 C11 8.2020 -1.8000 -0.0906 C.ar 1 <0> -0.1542 15 C12 9.5479 -1.4902 -0.0981 C.ar 1 <0> -0.0223 16 C13 9.9548 -0.1687 -0.0817 C.ar 1 <0> -0.0715 17 C14 9.0164 0.8468 -0.0576 C.ar 1 <0> -0.0282 18 C15 7.6690 0.5440 -0.0566 C.ar 1 <0> -0.1324 19 N3 11.3982 0.1597 -0.0893 N.pl3 1 <0> 0.0365 20 O2 12.2198 -0.7270 -0.1100 O.2 1 <0> -0.1589 21 O3 11.7555 1.3146 -0.0749 O.3 1 <0> -0.1588 22 H1 -0.9606 1.9041 0.0260 H 1 <0> 0.1302 23 H2 1.1460 3.1740 0.0081 H 1 <0> 0.1323 24 H3 3.3014 1.9900 -0.0199 H 1 <0> 0.1344 25 H4 1.2171 -1.7606 -0.0189 H 1 <0> 0.1323 26 H5 -0.9265 -0.5555 0.0082 H 1 <0> 0.1332 27 H6 3.4652 -2.6317 0.8502 H 1 <0> 0.1504 28 H7 3.4468 -2.6222 -0.9424 H 1 <0> 0.1498 29 H8 7.8849 -2.8323 -0.1028 H 1 <0> 0.1734 30 H9 10.2833 -2.2809 -0.1166 H 1 <0> 0.1621 31 H10 9.3375 1.8779 -0.0444 H 1 <0> 0.1615 32 H11 6.9365 1.3375 -0.0427 H 1 <0> 0.1592 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 25 1 12 6 26 1 13 7 12 1 14 7 8 2 15 8 9 1 16 9 10 am 17 9 13 1 18 10 11 2 19 10 12 1 20 12 27 1 21 12 28 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 29 1 26 15 16 ar 27 15 30 1 28 16 17 ar 29 16 19 1 30 17 18 ar 31 17 31 1 32 18 32 1 33 19 20 2 34 19 21 1 @MOLECULE ZINC42784509 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1544 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1212 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1188 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1171 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1175 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> 0.0628 9 O1 2.8816 -6.5347 -4.9753 O.3 1 <0> -0.3651 10 C9 2.9564 -7.9578 -5.0814 C.3 1 <0> 0.2261 11 H1 3.3378 -8.3723 -4.1482 H 1 <0> 0.0560 12 C10 3.8960 -8.3355 -6.2295 C.3 1 <0> 0.0650 13 H2 4.9004 -7.9718 -6.0129 H 1 <0> 0.0686 14 C11 3.9240 -9.8600 -6.3755 C.3 1 <0> 0.0782 15 H3 4.3292 -10.3059 -5.4672 H 1 <0> 0.0779 16 C12 2.4963 -10.3665 -6.6022 C.3 1 <0> 0.0911 17 H4 2.4997 -11.4554 -6.6521 H 1 <0> 0.0731 18 C13 1.6108 -9.9104 -5.4397 C.3 1 <0> 0.1130 19 H5 1.9744 -10.3506 -4.5112 H 1 <0> 0.0783 20 O2 1.6538 -8.4855 -5.3401 O.3 1 <0> -0.3692 21 C14 0.1700 -10.3614 -5.6883 C.3 1 <0> 0.0892 22 O3 -0.6331 -10.0385 -4.5513 O.3 1 <0> -0.5696 23 O4 1.9896 -9.8340 -7.8276 O.3 1 <0> -0.5287 24 O5 4.7429 -10.2185 -7.4904 O.3 1 <0> -0.5481 25 O6 3.4266 -7.7468 -7.4441 O.3 1 <0> -0.5233 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0533 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0535 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0534 29 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 30 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0605 31 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.0612 32 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0608 33 H13 1.2661 -2.3884 -0.3821 H 1 <0> 0.0610 34 H14 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0617 35 H15 0.9279 -2.1597 -3.4071 H 1 <0> 0.0632 36 H16 2.4777 -2.1435 -2.5317 H 1 <0> 0.0623 37 H17 2.0030 -4.4117 -1.6494 H 1 <0> 0.0631 38 H18 0.4533 -4.4279 -2.5247 H 1 <0> 0.0652 39 H19 1.6648 -4.1829 -4.6743 H 1 <0> 0.0724 40 H20 3.2146 -4.1667 -3.7990 H 1 <0> 0.0693 41 H21 2.7399 -6.4349 -2.9166 H 1 <0> 0.0488 42 H22 1.1901 -6.4511 -3.7919 H 1 <0> 0.0630 43 H23 -0.2236 -9.8518 -6.5677 H 1 <0> 0.0695 44 H24 0.1499 -11.4387 -5.8531 H 1 <0> 0.0634 45 H25 -1.5609 -10.2964 -4.6391 H 1 <0> 0.3837 46 H26 2.5063 -10.0803 -8.6070 H 1 <0> 0.3845 47 H27 5.6605 -9.9228 -7.4157 H 1 <0> 0.3862 48 H28 3.3794 -6.7812 -7.4206 H 1 <0> 0.3811 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 45 1 46 23 46 1 47 24 47 1 48 25 48 1 @MOLECULE ZINC42784510 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1212 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1212 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1185 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1175 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1167 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> 0.0622 9 O1 2.8816 -6.5347 -4.9753 O.3 1 <0> -0.4001 10 C9 2.9564 -7.9578 -5.0814 C.3 1 <0> 0.2144 11 H1 1.9543 -8.3807 -5.0110 H 1 <0> 0.1036 12 C10 3.5773 -8.3374 -6.4283 C.3 1 <0> 0.0652 13 H2 2.9849 -7.9082 -7.2364 H 1 <0> 0.0720 14 C11 5.0066 -7.7905 -6.4951 C.3 1 <0> 0.0834 15 H3 4.9831 -6.7019 -6.4462 H 1 <0> 0.0850 16 C12 5.8074 -8.3396 -5.3104 C.3 1 <0> 0.0936 17 H4 6.8100 -7.9119 -5.3190 H 1 <0> 0.0696 18 C13 5.1004 -7.9599 -4.0067 C.3 1 <0> 0.1057 19 H5 5.0714 -6.8744 -3.9117 H 1 <0> 0.0839 20 O2 3.7664 -8.4727 -4.0227 O.3 1 <0> -0.3587 21 C14 5.8620 -8.5556 -2.8210 C.3 1 <0> 0.0883 22 O3 5.2706 -8.1057 -1.6004 O.3 1 <0> -0.5693 23 O4 5.8943 -9.7624 -5.4111 O.3 1 <0> -0.5332 24 O5 5.6187 -8.2009 -7.7194 O.3 1 <0> -0.5545 25 O6 3.6025 -9.7602 -6.5584 O.3 1 <0> -0.5198 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0534 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 29 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0605 30 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 31 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.0607 32 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0609 33 H13 1.2661 -2.3884 -0.3821 H 1 <0> 0.0618 34 H14 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0612 35 H15 0.9279 -2.1597 -3.4071 H 1 <0> 0.0620 36 H16 2.4777 -2.1435 -2.5317 H 1 <0> 0.0625 37 H17 2.0030 -4.4117 -1.6494 H 1 <0> 0.0655 38 H18 0.4533 -4.4279 -2.5247 H 1 <0> 0.0634 39 H19 1.6648 -4.1829 -4.6743 H 1 <0> 0.0690 40 H20 3.2146 -4.1667 -3.7990 H 1 <0> 0.0694 41 H21 2.7399 -6.4349 -2.9166 H 1 <0> 0.0632 42 H22 1.1901 -6.4511 -3.7919 H 1 <0> 0.0498 43 H23 5.8146 -9.6436 -2.8683 H 1 <0> 0.0672 44 H24 6.9031 -8.2353 -2.8599 H 1 <0> 0.0608 45 H25 5.7034 -8.4451 -0.8051 H 1 <0> 0.3826 46 H26 6.3283 -10.0739 -6.2171 H 1 <0> 0.3835 47 H27 5.1585 -7.8924 -8.5120 H 1 <0> 0.3848 48 H28 2.7294 -10.1742 -6.5204 H 1 <0> 0.3751 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 45 1 46 23 46 1 47 24 47 1 48 25 48 1 @MOLECULE ZINC04655420 57 56 0 0 0 SMALL USER_CHARGES (5Z,8Z,11R,12S,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid @ATOM 1 C1 0.6504 1.2259 -3.4094 C.3 1 <0> -0.1542 2 C2 1.1976 0.7418 -2.0651 C.3 1 <0> -0.1252 3 C3 0.4188 1.4064 -0.9282 C.3 1 <0> -0.1222 4 C4 0.9660 0.9223 0.4160 C.3 1 <0> -0.1133 5 C5 0.1871 1.5869 1.5529 C.3 1 <0> -0.1020 6 C6 0.7261 1.1101 2.8770 C.2 1 <0> -0.1578 7 C7 1.0864 1.9790 3.7887 C.2 1 <0> -0.1502 8 C8 0.8126 3.4463 3.5812 C.3 1 <0> -0.1300 9 C9 0.0509 3.9986 4.7878 C.3 1 <0> 0.0825 10 H1 0.6099 3.7854 5.6989 H 1 <0> 0.0975 11 C10 -0.1180 5.5116 4.6353 C.3 1 <0> 0.0829 12 H2 -0.6770 5.7248 3.7241 H 1 <0> 0.0997 13 C11 -0.8797 6.0639 5.8418 C.3 1 <0> -0.1303 14 C12 -1.1536 7.5312 5.6343 C.2 1 <0> -0.1648 15 C13 -2.3730 7.9937 5.7576 C.2 1 <0> -0.1407 16 C14 -3.4719 7.0955 6.2641 C.3 1 <0> -0.0841 17 C15 -4.1588 7.7527 7.4335 C.2 1 <0> -0.1715 18 C16 -5.4605 7.9006 7.4299 C.2 1 <0> -0.1381 19 C17 -6.2885 7.2612 6.3452 C.3 1 <0> -0.1044 20 C18 -7.3967 6.4183 6.9795 C.3 1 <0> -0.0920 21 C19 -8.2374 5.7691 5.8783 C.3 1 <0> -0.1579 22 C20 -9.3290 4.9390 6.5031 C.2 1 <0> 0.4573 23 O1 -9.4247 4.8733 7.7058 O.co2 1 <0> -0.6420 24 O2 1.1683 6.1294 4.5605 O.3 1 <0> -0.5548 25 O3 -1.2355 3.3808 4.8625 O.3 1 <0> -0.5488 26 H3 1.2053 0.7524 -4.2193 H 1 <0> 0.0523 27 H4 -0.4042 0.9620 -3.4887 H 1 <0> 0.0541 28 H5 0.7602 2.3082 -3.4779 H 1 <0> 0.0534 29 H6 2.2522 1.0057 -1.9859 H 1 <0> 0.0595 30 H7 1.0878 -0.3405 -1.9966 H 1 <0> 0.0601 31 H8 -0.6358 1.1425 -1.0075 H 1 <0> 0.0625 32 H9 0.5286 2.4887 -0.9967 H 1 <0> 0.0611 33 H10 0.8562 -0.1600 0.4845 H 1 <0> 0.0610 34 H11 2.0206 1.1862 0.4953 H 1 <0> 0.0604 35 H12 0.2969 2.6692 1.4844 H 1 <0> 0.0741 36 H13 -0.8675 1.3230 1.4737 H 1 <0> 0.0702 37 H14 0.8154 0.0520 3.0742 H 1 <0> 0.1072 38 H15 1.5797 1.6438 4.6891 H 1 <0> 0.1062 39 H16 1.7565 3.9802 3.4720 H 1 <0> 0.0854 40 H17 0.2131 3.5802 2.6808 H 1 <0> 0.0802 41 H18 -1.8237 5.5300 5.9511 H 1 <0> 0.0973 42 H19 -0.2802 5.9299 6.7423 H 1 <0> 0.0700 43 H20 -0.3445 8.2014 5.3840 H 1 <0> 0.1098 44 H21 -2.5907 9.0187 5.4962 H 1 <0> 0.1078 45 H22 -4.1959 6.9226 5.4678 H 1 <0> 0.0868 46 H23 -3.0461 6.1435 6.5810 H 1 <0> 0.0816 47 H24 -3.5780 8.1016 8.2745 H 1 <0> 0.1042 48 H25 -5.9401 8.4809 8.2042 H 1 <0> 0.1076 49 H26 -6.7335 8.0373 5.7226 H 1 <0> 0.0655 50 H27 -5.6529 6.6230 5.7314 H 1 <0> 0.0712 51 H28 -6.9517 5.6422 7.6022 H 1 <0> 0.0604 52 H29 -8.0324 7.0566 7.5933 H 1 <0> 0.0598 53 H30 -8.6824 6.5453 5.2557 H 1 <0> 0.0619 54 H31 -7.6018 5.1309 5.2645 H 1 <0> 0.0619 55 H32 1.7217 5.9811 5.3395 H 1 <0> 0.3738 56 H33 -1.7889 3.5290 4.0835 H 1 <0> 0.3763 57 O4 -10.1949 4.2725 5.7236 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 11 1 26 9 25 1 27 11 12 1 28 11 13 1 29 11 24 1 30 13 14 1 31 13 41 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 45 1 39 16 46 1 40 17 18 2 41 17 47 1 42 18 19 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC14824069 33 34 0 0 0 SMALL USER_CHARGES (2S)-2-[(3-hydroxy-3-oxo-propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid @ATOM 1 C1 2.9922 2.8098 3.8385 C.ar 1 <0> -0.1518 2 C2 3.2318 1.9400 4.8938 C.ar 1 <0> -0.1031 3 C3 2.4140 0.8523 5.1073 C.ar 1 <0> -0.1376 4 C4 1.3432 0.6144 4.2516 C.ar 1 <0> 0.0936 5 C5 1.1063 1.4971 3.1822 C.ar 1 <0> -0.0924 6 C6 1.9437 2.5976 2.9887 C.ar 1 <0> -0.0612 7 C7 -0.0738 0.9805 2.4848 C.2 1 <0> -0.1407 8 C8 -0.4574 -0.1308 3.1328 C.2 1 <0> 0.0371 9 N1 0.3775 -0.3651 4.1913 N.pl3 1 <0> -0.5994 10 H1 0.3003 -1.1102 4.8075 H 1 <0> 0.4094 11 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0376 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1136 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0817 14 C11 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4588 15 O1 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6240 16 N2 1.3617 1.5929 -0.0024 N.am 1 <0> -0.7143 17 C12 2.3184 0.9327 -0.6846 C.2 1 <0> 0.5137 18 O2 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5033 19 C13 3.7322 1.4544 -0.6953 C.3 1 <0> -0.1776 20 C14 4.5985 0.5407 -1.5235 C.2 1 <0> 0.4653 21 O3 4.1172 -0.4340 -2.0509 O.co2 1 <0> -0.5951 22 H3 3.6396 3.6611 3.6884 H 1 <0> 0.1198 23 H4 4.0645 2.1212 5.5573 H 1 <0> 0.1183 24 H5 2.6099 0.1804 5.9299 H 1 <0> 0.1119 25 H6 1.7633 3.2784 2.1699 H 1 <0> 0.1205 26 H7 -1.3005 -0.7480 2.8596 H 1 <0> 0.1692 27 H8 -0.6662 2.6662 1.3180 H 1 <0> 0.0652 28 H9 -1.7755 1.2768 1.2315 H 1 <0> 0.0894 29 H10 1.5832 2.4038 0.4817 H 1 <0> 0.3796 30 H11 3.7466 2.4563 -1.1244 H 1 <0> 0.0862 31 H12 4.1138 1.4906 0.3251 H 1 <0> 0.0821 32 O4 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7833 33 O5 5.9047 0.8098 -1.6752 O.co2 1 <0> -0.7937 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 26 1 17 9 10 1 18 11 12 1 19 11 27 1 20 11 28 1 21 12 13 1 22 12 14 1 23 12 16 1 24 14 15 2 25 14 32 1 26 16 17 am 27 16 29 1 28 17 18 2 29 17 19 1 30 19 20 1 31 19 30 1 32 19 31 1 33 20 21 2 34 20 33 1 @MOLECULE ZINC03824120 78 81 0 0 0 SMALL USER_CHARGES 17-(1,5-dimethylhex-4-enyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol @ATOM 1 C1 1.9314 8.1628 2.1141 C.3 1 <0> -0.1568 2 C2 2.9674 8.6705 1.1092 C.3 1 <0> -0.0837 3 H1 3.9135 8.1537 1.2702 H 1 <0> 0.0754 4 C3 3.1691 10.1750 1.3007 C.3 1 <0> -0.1089 5 C4 3.7802 10.4363 2.6789 C.3 1 <0> -0.0962 6 C5 3.9788 11.9182 2.8675 C.2 1 <0> -0.1659 7 C6 5.1668 12.3881 3.1571 C.2 1 <0> -0.1361 8 C7 6.3101 11.4404 3.4134 C.3 1 <0> -0.1203 9 C8 5.3902 13.8765 3.2340 C.3 1 <0> -0.1184 10 C9 2.4738 8.3992 -0.3132 C.3 1 <0> -0.0729 11 H2 1.5189 8.8925 -0.4847 H 1 <0> 0.0700 12 C10 3.5249 8.8728 -1.3473 C.3 1 <0> -0.1188 13 C11 3.8058 7.6644 -2.2818 C.3 1 <0> -0.1124 14 C12 2.5939 6.7620 -2.0637 C.3 1 <0> -0.0555 15 H3 1.7379 7.1581 -2.6182 H 1 <0> 0.0747 16 C13 2.3364 6.8934 -0.5438 C.3 1 <0> -0.0495 17 C14 0.9586 6.3052 -0.3126 C.3 1 <0> -0.1069 18 C15 0.9756 4.8330 -0.7146 C.3 1 <0> -0.0763 19 C16 1.9912 4.4518 -1.7596 C.2 1 <0> -0.1081 20 C17 2.7598 5.3073 -2.3875 C.2 1 <0> -0.1011 21 C18 3.7952 4.9521 -3.4192 C.3 1 <0> -0.0788 22 C19 3.9981 3.4447 -3.5699 C.3 1 <0> -0.1133 23 C20 2.6181 2.7923 -3.4756 C.3 1 <0> -0.0569 24 H4 1.9476 3.4113 -4.1266 H 1 <0> 0.0617 25 C21 2.1001 2.9628 -2.0619 C.3 1 <0> -0.0092 26 C22 0.7322 2.3060 -1.9040 C.3 1 <0> -0.1036 27 C23 0.8315 0.8292 -2.2919 C.3 1 <0> -0.1518 28 C24 1.2400 0.7028 -3.7543 C.3 1 <0> 0.1178 29 H5 0.4682 1.1596 -4.3824 H 1 <0> 0.0485 30 C25 2.5787 1.3904 -4.0352 C.3 1 <0> -0.0382 31 C26 3.7297 0.5220 -3.5269 C.3 1 <0> -0.1345 32 C27 2.7167 1.4815 -5.5744 C.3 1 <0> -0.1462 33 O1 1.3452 -0.6831 -4.0976 O.3 1 <0> -0.5645 34 C28 3.0511 2.3687 -1.0233 C.3 1 <0> -0.1448 35 C29 3.3929 6.1539 0.2767 C.3 1 <0> -0.1437 36 H6 1.7877 7.0910 1.9777 H 1 <0> 0.0641 37 H7 2.2831 8.3562 3.1275 H 1 <0> 0.0536 38 H8 0.9854 8.6797 1.9531 H 1 <0> 0.0520 39 H9 3.8393 10.5530 0.5286 H 1 <0> 0.0632 40 H10 2.2074 10.6828 1.2275 H 1 <0> 0.0592 41 H11 3.1100 10.0584 3.4510 H 1 <0> 0.0690 42 H12 4.7419 9.9285 2.7521 H 1 <0> 0.0700 43 H13 3.1418 12.5927 2.7640 H 1 <0> 0.1057 44 H14 6.7688 11.1595 2.4654 H 1 <0> 0.0652 45 H15 7.0520 11.9285 4.0454 H 1 <0> 0.0605 46 H16 5.9366 10.5476 3.9149 H 1 <0> 0.0657 47 H17 5.2067 14.2193 4.2523 H 1 <0> 0.0646 48 H18 6.4186 14.1045 2.9537 H 1 <0> 0.0625 49 H19 4.7070 14.3822 2.5517 H 1 <0> 0.0611 50 H20 4.4415 9.1741 -0.8396 H 1 <0> 0.0655 51 H21 3.1304 9.7088 -1.9258 H 1 <0> 0.0605 52 H22 4.7311 7.1622 -2.0048 H 1 <0> 0.0674 53 H23 3.8555 7.9915 -3.3241 H 1 <0> 0.0605 54 H24 0.6908 6.3951 0.7439 H 1 <0> 0.0682 55 H25 0.2211 6.8443 -0.9125 H 1 <0> 0.0600 56 H26 -0.0193 4.5799 -1.0977 H 1 <0> 0.0648 57 H27 1.1406 4.2307 0.1801 H 1 <0> 0.0663 58 H28 3.4851 5.3566 -4.3856 H 1 <0> 0.0664 59 H29 4.7475 5.4053 -3.1426 H 1 <0> 0.0705 60 H30 4.6807 3.0859 -2.8065 H 1 <0> 0.0703 61 H31 4.4426 3.2497 -4.5515 H 1 <0> 0.0650 62 H32 0.0096 2.8053 -2.5522 H 1 <0> 0.0625 63 H33 0.4030 2.3877 -0.8665 H 1 <0> 0.0685 64 H34 1.5364 0.3061 -1.6526 H 1 <0> 0.0756 65 H35 -0.1554 0.3657 -2.1601 H 1 <0> 0.0591 66 H36 3.7674 -0.4038 -4.1009 H 1 <0> 0.0611 67 H37 4.6702 1.0605 -3.6438 H 1 <0> 0.0524 68 H38 3.5722 0.2903 -2.4735 H 1 <0> 0.0557 69 H39 1.8890 2.0636 -5.9797 H 1 <0> 0.0493 70 H40 3.6597 1.9666 -5.8266 H 1 <0> 0.0554 71 H41 2.6987 0.4785 -6.0009 H 1 <0> 0.0618 72 H42 0.5230 -1.1796 -3.9853 H 1 <0> 0.3749 73 H43 3.0663 1.2834 -1.1234 H 1 <0> 0.0614 74 H44 4.0549 2.7624 -1.1825 H 1 <0> 0.0590 75 H45 2.7101 2.6366 -0.0232 H 1 <0> 0.0530 76 H46 4.3801 6.5507 0.0400 H 1 <0> 0.0525 77 H47 3.1906 6.2923 1.3388 H 1 <0> 0.0605 78 H48 3.3613 5.0912 0.0363 H 1 <0> 0.0606 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 43 1 16 7 8 1 17 7 9 1 18 8 44 1 19 8 45 1 20 8 46 1 21 9 47 1 22 9 48 1 23 9 49 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 1 28 12 50 1 29 12 51 1 30 13 14 1 31 13 52 1 32 13 53 1 33 14 15 1 34 14 20 1 35 14 16 1 36 16 17 1 37 16 35 1 38 17 18 1 39 17 54 1 40 17 55 1 41 18 19 1 42 18 56 1 43 18 57 1 44 19 25 1 45 19 20 2 46 20 21 1 47 21 22 1 48 21 58 1 49 21 59 1 50 22 23 1 51 22 60 1 52 22 61 1 53 23 24 1 54 23 30 1 55 23 25 1 56 25 26 1 57 25 34 1 58 26 27 1 59 26 62 1 60 26 63 1 61 27 28 1 62 27 64 1 63 27 65 1 64 28 29 1 65 28 30 1 66 28 33 1 67 30 31 1 68 30 32 1 69 31 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 32 71 1 75 33 72 1 76 34 73 1 77 34 74 1 78 34 75 1 79 35 76 1 80 35 77 1 81 35 78 1 @MOLECULE ZINC03860581 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0493 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1245 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1174 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> -0.1097 5 S1 -1.4044 -2.3467 -0.1229 S.3 1 <0> -0.2131 6 O1 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5383 7 O2 1.3220 2.0204 0.0003 O.3 1 <0> -0.5614 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0573 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0518 10 H4 -2.0153 -0.1821 0.7365 H 1 <0> 0.0882 11 H5 -1.8771 -0.1705 -1.0381 H 1 <0> 0.0955 12 H6 -2.7010 -2.6891 -0.2261 H 1 <0> 0.0812 13 H7 0.1188 -0.2046 2.0138 H 1 <0> 0.3741 14 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 7 14 1 @MOLECULE ZINC03824122 72 75 0 0 0 SMALL USER_CHARGES 17-(1,5-dimethylhex-4-enyl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -2.6753 1.8558 -1.1367 C.3 1 <0> -0.1536 2 C2 -2.9883 0.4768 -0.5524 C.3 1 <0> -0.0845 3 H1 -2.6476 -0.2957 -1.2417 H 1 <0> 0.0763 4 C3 -4.4978 0.3428 -0.3419 C.3 1 <0> -0.1104 5 C4 -5.2069 0.3786 -1.6971 C.3 1 <0> -0.0956 6 C5 -6.6938 0.2467 -1.4898 C.2 1 <0> -0.1653 7 C6 -7.5076 1.1391 -1.9970 C.2 1 <0> -0.1368 8 C7 -6.9702 2.2278 -2.8898 C.3 1 <0> -0.1180 9 C8 -8.9812 1.0772 -1.6876 C.3 1 <0> -0.1178 10 C9 -2.2701 0.3163 0.7890 C.3 1 <0> -0.0705 11 H2 -2.5470 1.1243 1.4661 H 1 <0> 0.0702 12 C10 -2.6131 -1.0568 1.4217 C.3 1 <0> -0.1210 13 C11 -1.2579 -1.7836 1.6501 C.3 1 <0> -0.1132 14 C12 -0.2642 -0.6231 1.7300 C.3 1 <0> -0.0579 15 H3 -0.3672 -0.1107 2.6865 H 1 <0> 0.0778 16 C13 -0.7601 0.2947 0.5810 C.3 1 <0> -0.0529 17 C14 -0.0051 1.5979 0.7748 C.3 1 <0> -0.1066 18 C15 1.4512 1.3242 0.4649 C.3 1 <0> -0.0792 19 C16 1.9357 -0.0388 0.9070 C.2 1 <0> -0.1040 20 C17 1.1740 -0.9482 1.4629 C.2 1 <0> -0.0999 21 C18 1.6502 -2.3170 1.8778 C.3 1 <0> -0.0795 22 C19 3.0146 -2.6555 1.2849 C.3 1 <0> -0.1173 23 C20 3.9217 -1.4420 1.5086 C.3 1 <0> -0.0730 24 H4 3.8901 -1.1376 2.5548 H 1 <0> 0.0724 25 C21 3.3967 -0.3123 0.6302 C.3 1 <0> -0.0187 26 C22 4.2361 0.9427 0.8611 C.3 1 <0> -0.1047 27 C23 5.6891 0.6422 0.4786 C.3 1 <0> -0.1550 28 C24 6.2232 -0.5136 1.3251 C.3 1 <0> 0.1051 29 H5 6.1953 -0.2337 2.3781 H 1 <0> 0.0516 30 C25 5.3619 -1.7623 1.1103 C.3 1 <0> -0.1095 31 O1 7.5714 -0.7963 0.9450 O.3 1 <0> -0.5695 32 C26 3.5477 -0.7416 -0.8306 C.3 1 <0> -0.1500 33 C27 -0.4194 -0.3195 -0.7783 C.3 1 <0> -0.1459 34 H6 -3.1671 1.9608 -2.1037 H 1 <0> 0.0529 35 H7 -3.0379 2.6285 -0.4588 H 1 <0> 0.0516 36 H8 -1.5978 1.9604 -1.2638 H 1 <0> 0.0611 37 H9 -4.7128 -0.6028 0.1558 H 1 <0> 0.0640 38 H10 -4.8531 1.1675 0.2760 H 1 <0> 0.0596 39 H11 -4.9920 1.3243 -2.1948 H 1 <0> 0.0725 40 H12 -4.8516 -0.4461 -2.3150 H 1 <0> 0.0661 41 H13 -7.0884 -0.5837 -0.9230 H 1 <0> 0.1058 42 H14 -6.5013 1.7804 -3.7663 H 1 <0> 0.0648 43 H15 -7.7881 2.8752 -3.2060 H 1 <0> 0.0587 44 H16 -6.2325 2.8150 -2.3430 H 1 <0> 0.0658 45 H17 -9.1795 0.2295 -1.0318 H 1 <0> 0.0593 46 H18 -9.2876 1.9988 -1.1928 H 1 <0> 0.0653 47 H19 -9.5424 0.9585 -2.6145 H 1 <0> 0.0631 48 H20 -3.2387 -1.6360 0.7426 H 1 <0> 0.0672 49 H21 -3.1262 -0.9140 2.3727 H 1 <0> 0.0614 50 H22 -1.0229 -2.4365 0.8095 H 1 <0> 0.0682 51 H23 -1.2729 -2.3447 2.5845 H 1 <0> 0.0624 52 H24 -0.3946 2.3593 0.0991 H 1 <0> 0.0685 53 H25 -0.0961 1.9321 1.8083 H 1 <0> 0.0612 54 H26 2.0623 2.0839 0.9523 H 1 <0> 0.0678 55 H27 1.5932 1.4095 -0.6125 H 1 <0> 0.0673 56 H28 1.7179 -2.3537 2.9650 H 1 <0> 0.0681 57 H29 0.9254 -3.0599 1.5447 H 1 <0> 0.0713 58 H30 2.9164 -2.8534 0.2175 H 1 <0> 0.0715 59 H31 3.4322 -3.5283 1.7868 H 1 <0> 0.0665 60 H32 3.8559 1.7555 0.2423 H 1 <0> 0.0702 61 H33 4.1844 1.2285 1.9117 H 1 <0> 0.0633 62 H34 5.7369 0.3706 -0.5760 H 1 <0> 0.0752 63 H35 6.2994 1.5288 0.6505 H 1 <0> 0.0625 64 H36 5.3946 -2.0523 0.0601 H 1 <0> 0.0759 65 H37 5.7393 -2.5770 1.7282 H 1 <0> 0.0690 66 H38 8.1774 -0.0519 1.0622 H 1 <0> 0.3773 67 H39 3.1905 0.0557 -1.4824 H 1 <0> 0.0528 68 H40 4.5977 -0.9421 -1.0436 H 1 <0> 0.0652 69 H41 2.9625 -1.6442 -1.0063 H 1 <0> 0.0593 70 H42 -0.9889 -1.2389 -0.9145 H 1 <0> 0.0528 71 H43 0.6466 -0.5430 -0.8191 H 1 <0> 0.0658 72 H44 -0.6733 0.3858 -1.5696 H 1 <0> 0.0557 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 41 1 16 7 8 1 17 7 9 1 18 8 42 1 19 8 43 1 20 8 44 1 21 9 45 1 22 9 46 1 23 9 47 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 1 28 12 48 1 29 12 49 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 20 1 35 14 16 1 36 16 17 1 37 16 33 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 25 1 45 19 20 2 46 20 21 1 47 21 22 1 48 21 56 1 49 21 57 1 50 22 23 1 51 22 58 1 52 22 59 1 53 23 24 1 54 23 30 1 55 23 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC00901431 16 15 0 0 0 SMALL USER_CHARGES 3-ureidopropanoic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1695 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1523 3 N1 -3.7573 1.6450 0.0288 N.am 1 <0> -0.7431 4 C3 -4.9153 0.9553 0.0306 C.2 1 <0> 0.6991 5 O1 -4.8988 -0.2604 0.0239 O.2 1 <0> -0.5961 6 N2 -6.0915 1.6133 0.0397 N.am 1 <0> -0.8737 7 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4645 8 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6346 9 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0701 10 H2 -1.4000 2.5704 -0.8673 H 1 <0> 0.0702 11 H3 -2.4168 0.3088 -0.8748 H 1 <0> 0.0683 12 H4 -2.4084 0.2992 0.9051 H 1 <0> 0.0683 13 H5 -3.7705 2.6149 0.0341 H 1 <0> 0.3921 14 H6 -6.1047 2.5831 0.0450 H 1 <0> 0.3936 15 H7 -6.9249 1.1169 0.0410 H 1 <0> 0.4101 16 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7715 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 am 9 3 13 1 10 4 5 2 11 4 6 am 12 6 14 1 13 6 15 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC11616542 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3186 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4357 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0466 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1460 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0637 6 H2 1.3091 2.2272 2.1477 H 1 <0> 0.1130 7 C4 2.6734 3.6640 1.2491 C.3 1 <0> 0.0943 8 H3 3.2360 3.4869 0.3325 H 1 <0> 0.1108 9 C5 2.1609 5.1259 1.3066 C.3 1 <0> 0.0123 10 H4 2.1409 5.5714 0.3120 H 1 <0> 0.1209 11 C6 0.7471 4.9409 1.8502 C.2 1 <0> 0.4643 12 O2 0.1616 5.6459 2.6375 O.2 1 <0> -0.4119 13 O3 0.2925 3.8103 1.2562 O.3 1 <0> -0.3446 14 O4 2.9539 5.9108 2.1995 O.3 1 <0> -0.5330 15 O5 3.4669 3.3549 2.3967 O.3 1 <0> -0.5394 16 O6 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5268 17 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.1151 18 H6 2.6717 6.8331 2.2690 H 1 <0> 0.3972 19 H7 4.3015 3.8413 2.4403 H 1 <0> 0.3988 20 H8 2.4062 0.4657 0.7467 H 1 <0> 0.3897 @BOND 1 1 2 2 2 1 3 1 3 1 17 1 4 3 4 1 5 3 5 1 6 3 16 1 7 5 6 1 8 5 13 1 9 5 7 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 18 1 19 15 19 1 20 16 20 1 @MOLECULE ZINC03875994 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1241 1.6421 -0.1442 C.3 1 <0> -0.1397 2 C2 -0.0561 0.1137 -0.1363 C.3 1 <0> -0.0363 3 C3 0.5978 -0.3960 -1.4150 C.3 1 <0> -0.1065 4 C4 2.0523 0.0777 -1.4894 C.3 1 <0> -0.1693 5 C5 2.7795 -0.3261 -0.2321 C.2 1 <0> 0.3882 6 O1 3.9855 -0.4675 -0.2493 O.2 1 <0> -0.4661 7 C6 2.0379 -0.5444 1.0073 C.2 1 <0> -0.2423 8 C7 0.7257 -0.3524 1.0683 C.2 1 <0> -0.0133 9 C8 -0.0254 -0.6051 2.3543 C.3 1 <0> -0.0968 10 C9 -1.0473 -1.7191 2.1263 C.3 1 <0> -0.1091 11 C10 -1.4066 -1.8227 0.6489 C.3 1 <0> -0.0660 12 H1 -0.5614 -2.3563 0.1647 H 1 <0> 0.0640 13 C11 -1.4835 -0.4500 -0.0021 C.3 1 <0> -0.0655 14 H2 -2.0080 0.2438 0.6671 H 1 <0> 0.0828 15 C12 -2.1669 -0.4706 -1.3559 C.3 1 <0> -0.1093 16 C13 -3.5478 -1.1350 -1.3549 C.3 1 <0> -0.1109 17 C14 -3.8451 -1.7976 -0.0383 C.3 1 <0> -0.0183 18 C15 -2.6382 -2.6466 0.4103 C.3 1 <0> -0.0829 19 H3 -2.4073 -3.3932 -0.3778 H 1 <0> 0.0880 20 C16 -3.2050 -3.4039 1.6201 C.3 1 <0> -0.1160 21 C17 -4.6603 -3.7338 1.1933 C.3 1 <0> -0.1431 22 C18 -4.9708 -2.8485 -0.0411 C.3 1 <0> 0.0941 23 C19 -4.9698 -3.6845 -1.2868 C.2 1 <0> 0.3355 24 O2 -3.9330 -3.9039 -1.8658 O.2 1 <0> -0.4071 25 C20 -6.2625 -4.2505 -1.8155 C.3 1 <0> 0.0181 26 O3 -6.0027 -5.0041 -3.0015 O.3 1 <0> -0.5519 27 O4 -6.2326 -2.1990 0.1260 O.3 1 <0> -0.5361 28 C21 -4.2403 -0.7543 1.0165 C.3 1 <0> -0.1361 29 H4 0.8855 2.0506 -0.1876 H 1 <0> 0.0590 30 H5 -0.6889 1.9762 -1.0146 H 1 <0> 0.0671 31 H6 -0.6175 1.9886 0.7639 H 1 <0> 0.0615 32 H7 0.5708 -1.4870 -1.4350 H 1 <0> 0.0731 33 H8 0.0568 -0.0112 -2.2837 H 1 <0> 0.0832 34 H9 2.5379 -0.3972 -2.3486 H 1 <0> 0.0939 35 H10 2.0969 1.1565 -1.6169 H 1 <0> 0.1028 36 H11 2.5681 -0.8673 1.8921 H 1 <0> 0.1296 37 H12 0.6758 -0.9128 3.1296 H 1 <0> 0.0769 38 H13 -0.5403 0.3023 2.6640 H 1 <0> 0.0834 39 H14 -0.6243 -2.6646 2.4601 H 1 <0> 0.0687 40 H15 -1.9406 -1.4943 2.7045 H 1 <0> 0.0730 41 H16 -2.2753 0.5573 -1.7269 H 1 <0> 0.0641 42 H17 -1.5321 -1.0071 -2.0757 H 1 <0> 0.0660 43 H18 -4.3114 -0.3663 -1.5561 H 1 <0> 0.0605 44 H19 -3.5804 -1.8456 -2.1874 H 1 <0> 0.0708 45 H20 -2.6423 -4.3264 1.7859 H 1 <0> 0.0685 46 H21 -3.1955 -2.7945 2.5196 H 1 <0> 0.0799 47 H22 -4.7418 -4.7869 0.9240 H 1 <0> 0.0681 48 H23 -5.3513 -3.4996 2.0024 H 1 <0> 0.0890 49 H24 -6.7095 -4.9000 -1.0629 H 1 <0> 0.0801 50 H25 -6.9486 -3.4355 -2.0459 H 1 <0> 0.0867 51 H26 -6.7918 -5.3987 -3.3975 H 1 <0> 0.3872 52 H27 -6.9879 -2.8028 0.1335 H 1 <0> 0.3744 53 H28 -5.0438 -0.1296 0.6263 H 1 <0> 0.0623 54 H29 -4.5802 -1.2614 1.9195 H 1 <0> 0.0575 55 H30 -3.3776 -0.1313 1.2524 H 1 <0> 0.0644 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 22 1 37 17 18 1 38 17 28 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 27 1 49 23 24 2 50 23 25 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC03875995 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1319 1.4831 -0.0400 C.3 1 <0> -0.1494 2 C2 -0.0921 -0.0441 -0.0525 C.3 1 <0> -0.0236 3 C3 -1.5336 -0.4924 -0.1406 C.3 1 <0> -0.1077 4 C4 -1.7692 -1.8679 0.4742 C.3 1 <0> -0.1665 5 C5 -1.2705 -1.8385 1.9055 C.2 1 <0> 0.3888 6 O1 -1.9430 -2.2592 2.8258 O.2 1 <0> -0.4593 7 C6 0.0669 -1.2763 2.1182 C.2 1 <0> -0.2436 8 C7 0.6192 -0.4958 1.1974 C.2 1 <0> -0.0191 9 C8 2.0735 -0.0927 1.3784 C.3 1 <0> -0.0984 10 C9 2.8524 -0.5738 0.1366 C.3 1 <0> -0.1076 11 C10 2.1801 0.0163 -1.0898 C.3 1 <0> -0.0736 12 H1 2.1305 1.1077 -0.9090 H 1 <0> 0.0704 13 C11 0.7486 -0.5182 -1.2256 C.3 1 <0> -0.0702 14 H2 0.7732 -1.6187 -1.1485 H 1 <0> 0.0753 15 C12 0.2181 -0.1622 -2.6042 C.3 1 <0> -0.1076 16 C13 0.9163 -1.0666 -3.6417 C.3 1 <0> -0.1028 17 C14 2.3648 -1.2604 -3.2797 C.3 1 <0> -0.0209 18 C15 2.9034 -0.1216 -2.3941 C.3 1 <0> -0.0836 19 H3 2.7931 0.8368 -2.9371 H 1 <0> 0.0917 20 C16 4.4032 -0.4442 -2.3195 C.3 1 <0> -0.1151 21 C17 4.7338 -0.9879 -3.7347 C.3 1 <0> -0.1433 22 C18 3.3747 -1.2374 -4.4409 C.3 1 <0> 0.0938 23 C19 3.0955 -0.1311 -5.4158 C.2 1 <0> 0.3363 24 O2 2.5808 0.8930 -5.0356 O.2 1 <0> -0.4064 25 C20 3.4576 -0.2982 -6.8691 C.3 1 <0> 0.0178 26 O3 3.0957 0.8821 -7.5888 O.3 1 <0> -0.5518 27 O4 3.3872 -2.5034 -5.0993 O.3 1 <0> -0.5351 28 C21 2.5435 -2.6229 -2.5876 C.3 1 <0> -0.1367 29 H4 0.8859 1.8729 -0.0217 H 1 <0> 0.0649 30 H5 -0.6419 1.8406 -0.9345 H 1 <0> 0.0658 31 H6 -0.6679 1.8254 0.8453 H 1 <0> 0.0572 32 H7 -2.1508 0.2382 0.3877 H 1 <0> 0.0706 33 H8 -1.8394 -0.5110 -1.1839 H 1 <0> 0.0858 34 H9 -2.8344 -2.1044 0.4589 H 1 <0> 0.0925 35 H10 -1.2215 -2.6245 -0.0911 H 1 <0> 0.0982 36 H11 0.6079 -1.4996 3.0298 H 1 <0> 0.1334 37 H12 2.1616 0.9847 1.4738 H 1 <0> 0.0831 38 H13 2.4788 -0.5786 2.2659 H 1 <0> 0.0771 39 H14 3.8816 -0.2237 0.2014 H 1 <0> 0.0741 40 H15 2.8293 -1.6600 0.0965 H 1 <0> 0.0691 41 H16 -0.8580 -0.3225 -2.6534 H 1 <0> 0.0689 42 H17 0.4390 0.8825 -2.8317 H 1 <0> 0.0690 43 H18 0.4121 -2.0468 -3.6358 H 1 <0> 0.0632 44 H19 0.7836 -0.6412 -4.6328 H 1 <0> 0.0623 45 H20 4.9756 0.4666 -2.1225 H 1 <0> 0.0681 46 H21 4.6145 -1.1882 -1.5555 H 1 <0> 0.0779 47 H22 5.3085 -0.2494 -4.2931 H 1 <0> 0.0676 48 H23 5.2911 -1.9200 -3.6594 H 1 <0> 0.0893 49 H24 4.5311 -0.4640 -6.9593 H 1 <0> 0.0799 50 H25 2.9219 -1.1535 -7.2809 H 1 <0> 0.0866 51 H26 3.3003 0.8451 -8.5332 H 1 <0> 0.3872 52 H27 4.0044 -2.5544 -5.8420 H 1 <0> 0.3750 53 H28 2.1217 -3.4076 -3.2156 H 1 <0> 0.0627 54 H29 3.6051 -2.8143 -2.4308 H 1 <0> 0.0582 55 H30 2.0304 -2.6121 -1.6260 H 1 <0> 0.0606 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 22 1 37 17 18 1 38 17 28 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 27 1 49 23 24 2 50 23 25 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC01848385 13 12 0 0 0 SMALL USER_CHARGES 3-sulfopropanoic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1457 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.6388 3 S1 -4.0619 1.8154 0.0312 S.o2 1 <0> 2.6470 4 O1 -4.2365 2.4886 1.2703 O.2 1 <0> -1.0676 5 O2 -4.2482 2.5020 -1.1989 O.2 1 <0> -1.0676 6 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4672 7 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6408 8 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.0699 9 H2 -1.4000 2.5704 -0.8673 H 1 <0> 0.0700 10 H3 -2.4168 0.3088 -0.8748 H 1 <0> 0.1005 11 H4 -2.4084 0.2992 0.9051 H 1 <0> 0.1005 12 O4 -5.1214 0.7226 0.0303 O.3 1 <0> -1.1043 13 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7903 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 2 10 3 12 1 11 6 7 2 12 6 13 1 @MOLECULE ZINC03875996 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5292 0.0104 C.3 1 <0> -0.1488 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0197 3 C3 0.7305 -0.4056 -1.2727 C.3 1 <0> -0.1061 4 C4 2.2177 -0.0666 -1.2101 C.3 1 <0> -0.1685 5 C5 2.8160 -0.7349 0.0082 C.2 1 <0> 0.3871 6 O1 3.9277 -1.2307 -0.0325 O.2 1 <0> -0.4641 7 C6 2.0213 -0.7683 1.2372 C.2 1 <0> -0.2455 8 C7 0.7353 -0.4158 1.2329 C.2 1 <0> -0.0077 9 C8 -0.0059 -0.4326 2.5551 C.3 1 <0> -0.0954 10 C9 -1.2721 -1.2544 2.3724 C.3 1 <0> -0.1127 11 C10 -2.1526 -0.7097 1.2586 C.3 1 <0> -0.0584 12 H1 -2.6097 0.2174 1.6238 H 1 <0> 0.0724 13 C11 -1.4418 -0.4266 -0.0410 C.3 1 <0> -0.0697 14 H2 -1.9502 0.4706 -0.4404 H 1 <0> 0.0668 15 C12 -1.7251 -1.4991 -1.0867 C.3 1 <0> -0.1176 16 C13 -3.2085 -1.4594 -1.4946 C.3 1 <0> -0.1029 17 C14 -4.0644 -1.3384 -0.2594 C.3 1 <0> -0.0265 18 C15 -3.2509 -1.7363 0.9916 C.3 1 <0> -0.0874 19 H3 -2.8006 -2.7288 0.8639 H 1 <0> 0.0987 20 C16 -4.3278 -1.7902 2.0869 C.3 1 <0> -0.1166 21 C17 -5.6013 -2.2862 1.3569 C.3 1 <0> -0.1430 22 C18 -5.2715 -2.2804 -0.1589 C.3 1 <0> 0.0975 23 C19 -4.9423 -3.6757 -0.6079 C.2 1 <0> 0.3350 24 O2 -3.8212 -4.1042 -0.4743 O.2 1 <0> -0.4052 25 C20 -6.0110 -4.5406 -1.2249 C.3 1 <0> 0.0182 26 O3 -5.4563 -5.8124 -1.5664 O.3 1 <0> -0.5515 27 O4 -6.3712 -1.7565 -0.9015 O.3 1 <0> -0.5355 28 C21 -4.5857 0.1013 -0.1330 C.3 1 <0> -0.1336 29 H4 1.0039 1.9065 0.0027 H 1 <0> 0.0588 30 H5 -0.5459 1.8903 -0.8726 H 1 <0> 0.0654 31 H6 -0.5289 1.8807 0.9072 H 1 <0> 0.0600 32 H7 0.6258 -1.4829 -1.4141 H 1 <0> 0.0744 33 H8 0.2791 0.1132 -2.1177 H 1 <0> 0.0827 34 H9 2.7127 -0.4460 -2.1110 H 1 <0> 0.0929 35 H10 2.3666 1.0108 -1.1592 H 1 <0> 0.1016 36 H11 2.4830 -1.0829 2.1650 H 1 <0> 0.1321 37 H12 0.6228 -0.8889 3.3215 H 1 <0> 0.0790 38 H13 -0.2613 0.5837 2.8525 H 1 <0> 0.0844 39 H14 -0.9984 -2.2842 2.1341 H 1 <0> 0.0648 40 H15 -1.8388 -1.2517 3.3052 H 1 <0> 0.0697 41 H16 -1.1186 -1.3242 -1.9776 H 1 <0> 0.0720 42 H17 -1.4841 -2.4823 -0.6803 H 1 <0> 0.0682 43 H18 -3.3688 -0.5728 -2.1293 H 1 <0> 0.0627 44 H19 -3.4477 -2.3338 -2.0918 H 1 <0> 0.0629 45 H20 -4.0375 -2.5012 2.8660 H 1 <0> 0.0682 46 H21 -4.4887 -0.8071 2.5273 H 1 <0> 0.0744 47 H22 -5.8461 -3.2989 1.6764 H 1 <0> 0.0676 48 H23 -6.4368 -1.6173 1.5580 H 1 <0> 0.0893 49 H24 -6.8237 -4.6783 -0.5117 H 1 <0> 0.0796 50 H25 -6.3946 -4.0582 -2.1240 H 1 <0> 0.0864 51 H26 -6.0894 -6.4222 -1.9694 H 1 <0> 0.3871 52 H27 -7.1634 -2.3103 -0.8744 H 1 <0> 0.3756 53 H28 -5.1701 0.3551 -1.0174 H 1 <0> 0.0645 54 H29 -5.2143 0.1836 0.7537 H 1 <0> 0.0575 55 H30 -3.7427 0.7866 -0.0456 H 1 <0> 0.0590 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 22 1 37 17 18 1 38 17 28 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 27 1 49 23 24 2 50 23 25 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC04096846 73 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0701 1.1532 0.3836 C.3 1 <0> -0.1507 2 C2 0.9009 -0.3664 0.3292 C.3 1 <0> 0.0594 3 H1 -0.1599 -0.6126 0.2822 H 1 <0> 0.0749 4 C3 1.6077 -0.9147 -0.9132 C.3 1 <0> 0.0905 5 H2 2.6606 -0.6339 -0.8869 H 1 <0> 0.0793 6 C4 1.4853 -2.4415 -0.9286 C.3 1 <0> 0.1263 7 H3 0.4349 -2.7223 -1.0049 H 1 <0> 0.0821 8 C5 2.0729 -3.0030 0.3698 C.3 1 <0> 0.0635 9 H4 1.9400 -4.0846 0.3919 H 1 <0> 0.0803 10 C6 1.3481 -2.3741 1.5626 C.3 1 <0> 0.2160 11 H5 1.7908 -2.7377 2.4899 H 1 <0> 0.1095 12 O1 1.4746 -0.9520 1.4997 O.3 1 <0> -0.3728 13 O2 -0.0349 -2.7317 1.5225 O.3 1 <0> -0.3871 14 C7 -0.7831 -2.2879 2.6561 C.3 1 <0> 0.0806 15 C8 -2.2420 -2.7241 2.5069 C.3 1 <0> 0.1136 16 H6 -2.6348 -2.3603 1.5574 H 1 <0> 0.0811 17 C9 -3.0686 -2.1439 3.6574 C.3 1 <0> 0.0918 18 H7 -2.6515 -2.4746 4.6086 H 1 <0> 0.0805 19 C10 -4.5147 -2.6339 3.5346 C.3 1 <0> 0.0866 20 H8 -4.9482 -2.2618 2.6063 H 1 <0> 0.0780 21 C11 -4.5242 -4.1657 3.5267 C.3 1 <0> 0.0647 22 H9 -4.1365 -4.5372 4.4752 H 1 <0> 0.0841 23 C12 -3.6413 -4.6678 2.3812 C.3 1 <0> 0.2212 24 H10 -4.0526 -4.3296 1.4301 H 1 <0> 0.0797 25 O3 -2.3185 -4.1507 2.5390 O.3 1 <0> -0.3754 26 O4 -3.6006 -6.0961 2.4018 O.3 1 <0> -0.2712 27 C13 -3.0312 -6.7134 1.3309 C.2 1 <0> -0.0839 28 C14 -3.6374 -6.6287 0.0508 C.2 1 <0> 0.4099 29 O5 -4.6734 -6.0063 -0.1204 O.2 1 <0> -0.4388 30 C15 -2.9680 -7.3200 -1.0626 C.ar 1 <0> -0.2615 31 C16 -3.4962 -7.2886 -2.3601 C.ar 1 <0> 0.2230 32 C17 -2.8376 -7.9502 -3.3794 C.ar 1 <0> -0.2028 33 C18 -1.6594 -8.6415 -3.1170 C.ar 1 <0> 0.1972 34 C19 -1.1311 -8.6770 -1.8363 C.ar 1 <0> -0.1809 35 C20 -1.7771 -8.0194 -0.8003 C.ar 1 <0> 0.1793 36 O6 -1.2750 -8.0442 0.4521 O.3 1 <0> -0.2031 37 C21 -1.8714 -7.4133 1.4781 C.2 1 <0> 0.2017 38 C22 -1.2508 -7.4861 2.8137 C.ar 1 <0> -0.0551 39 C23 -2.0272 -7.8078 3.9305 C.ar 1 <0> -0.0511 40 C24 -1.4451 -7.8758 5.1780 C.ar 1 <0> -0.1346 41 C25 -0.0883 -7.6255 5.3289 C.ar 1 <0> 0.1099 42 C26 0.6922 -7.3041 4.2198 C.ar 1 <0> 0.0766 43 C27 0.1167 -7.2392 2.9653 C.ar 1 <0> -0.0826 44 O7 2.0213 -7.0594 4.3716 O.3 1 <0> -0.4838 45 O8 0.4805 -7.6934 6.5610 O.3 1 <0> -0.4855 46 O9 -1.0210 -9.2883 -4.1255 O.3 1 <0> -0.4863 47 O10 -4.6461 -6.6139 -2.6139 O.3 1 <0> -0.4714 48 O11 -5.8615 -4.6340 3.3411 O.3 1 <0> -0.5504 49 O12 -5.2775 -2.1552 4.6440 O.3 1 <0> -0.5540 50 O13 -3.0398 -0.7166 3.5938 O.3 1 <0> -0.5490 51 O14 3.4659 -2.6915 0.4375 O.3 1 <0> -0.5329 52 O15 2.2032 -2.9673 -2.0468 O.3 1 <0> -0.5421 53 O16 0.9984 -0.3736 -2.0870 O.3 1 <0> -0.5512 54 H11 2.1310 1.3992 0.4306 H 1 <0> 0.0686 55 H12 0.6328 1.5997 -0.5094 H 1 <0> 0.0753 56 H13 0.5672 1.5434 1.2685 H 1 <0> 0.0731 57 H14 -0.3639 -2.7256 3.5621 H 1 <0> 0.0644 58 H15 -0.7337 -1.2010 2.7213 H 1 <0> 0.0897 59 H16 -3.2390 -7.9307 -4.3818 H 1 <0> 0.1523 60 H17 -0.2156 -9.2171 -1.6450 H 1 <0> 0.1553 61 H18 -3.0833 -8.0028 3.8159 H 1 <0> 0.1412 62 H19 -2.0462 -8.1242 6.0401 H 1 <0> 0.1434 63 H20 0.7212 -6.9942 2.1045 H 1 <0> 0.1387 64 H21 2.5780 -7.8457 4.2884 H 1 <0> 0.3899 65 H22 0.8174 -8.5702 6.7909 H 1 <0> 0.3933 66 H23 -0.3693 -8.7458 -4.5904 H 1 <0> 0.4053 67 H24 -4.5129 -5.6882 -2.8597 H 1 <0> 0.4039 68 H25 -5.9422 -5.5975 3.3259 H 1 <0> 0.3947 69 H26 -6.2051 -2.4283 4.6308 H 1 <0> 0.3960 70 H27 -3.5443 -0.2814 4.2946 H 1 <0> 0.3955 71 H28 3.9035 -3.0176 1.2358 H 1 <0> 0.3815 72 H29 2.1683 -3.9310 -2.1187 H 1 <0> 0.3758 73 H30 1.0357 0.5912 -2.1405 H 1 <0> 0.3788 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 53 1 11 6 7 1 12 6 8 1 13 6 52 1 14 8 9 1 15 8 10 1 16 8 51 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 57 1 23 14 58 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 50 1 30 19 20 1 31 19 21 1 32 19 49 1 33 21 22 1 34 21 23 1 35 21 48 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 27 1 40 27 37 2 41 27 28 1 42 28 29 2 43 28 30 1 44 30 35 ar 45 30 31 ar 46 31 32 ar 47 31 47 1 48 32 33 ar 49 32 59 1 50 33 34 ar 51 33 46 1 52 34 35 ar 53 34 60 1 54 35 36 1 55 36 37 1 56 37 38 1 57 38 43 ar 58 38 39 ar 59 39 40 ar 60 39 61 1 61 40 41 ar 62 40 62 1 63 41 42 ar 64 41 45 1 65 42 43 ar 66 42 44 1 67 43 63 1 68 44 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 77 53 73 1 @MOLECULE ZINC08234383 68 72 0 0 0 SMALL USER_CHARGES 6-[(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -1.2574 2.9757 1.0700 C.3 1 <0> -0.1369 2 C2 -0.6326 1.5988 1.3036 C.3 1 <0> -0.0609 3 C3 -1.6447 0.7060 1.9867 C.3 1 <0> -0.1036 4 C4 -2.1132 1.4186 3.2653 C.3 1 <0> -0.1185 5 C5 -0.9442 1.7501 4.1883 C.3 1 <0> -0.0663 6 H1 -0.5195 0.8170 4.5585 H 1 <0> 0.0689 7 C6 0.1504 2.5437 3.4603 C.3 1 <0> -0.0743 8 H2 -0.2418 3.5074 3.1353 H 1 <0> 0.0870 9 C7 0.5861 1.7284 2.2564 C.3 1 <0> -0.0822 10 H3 0.9309 0.7433 2.5705 H 1 <0> 0.0745 11 C8 1.6241 2.3916 1.3440 C.3 1 <0> -0.1134 12 C9 1.4329 1.6423 -0.0028 C.3 1 <0> -0.1351 13 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1071 14 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0617 15 O1 -0.7406 1.5766 -1.1196 O.3 1 <0> -0.3535 16 C11 -0.6955 0.7163 -2.2597 C.3 1 <0> 0.2220 17 H5 -1.0369 -0.2796 -1.9773 H 1 <0> 0.0550 18 C12 -1.6044 1.2754 -3.3574 C.3 1 <0> 0.1035 19 H6 -1.2884 2.2872 -3.6117 H 1 <0> 0.0785 20 C13 -1.5043 0.3812 -4.5970 C.3 1 <0> 0.1251 21 H7 -1.8684 -0.6177 -4.3564 H 1 <0> 0.0678 22 C14 -0.0398 0.3021 -5.0391 C.3 1 <0> 0.0694 23 H8 0.3077 1.2942 -5.3273 H 1 <0> 0.0668 24 C15 0.8086 -0.2195 -3.8764 C.3 1 <0> 0.0241 25 H9 0.4870 -1.2277 -3.6154 H 1 <0> 0.0688 26 O2 0.6459 0.6402 -2.7466 O.3 1 <0> -0.3613 27 C16 2.2592 -0.2442 -4.2843 C.2 1 <0> 0.4740 28 O3 3.0553 0.4749 -3.7285 O.co2 1 <0> -0.6021 29 O4 0.0758 -0.5876 -6.1514 O.3 1 <0> -0.5670 30 O5 -2.2927 0.9362 -5.6517 O.3 1 <0> -0.5526 31 O6 -2.9554 1.2997 -2.8924 O.3 1 <0> -0.5479 32 C17 1.3408 2.7537 4.4008 C.3 1 <0> -0.1137 33 C18 0.9054 3.6382 5.5710 C.3 1 <0> -0.0973 34 C19 -0.3012 3.0058 6.2402 C.2 1 <0> -0.0086 35 C20 -0.2820 2.8876 7.5678 C.2 1 <0> -0.2506 36 C21 -1.4139 2.2692 8.2666 C.2 1 <0> 0.3893 37 O7 -1.2995 1.7874 9.3742 O.2 1 <0> -0.4618 38 C22 -2.7410 2.2783 7.5336 C.3 1 <0> -0.1595 39 C23 -2.4895 1.7393 6.1260 C.3 1 <0> -0.1055 40 C24 -1.4492 2.5622 5.3868 C.3 1 <0> -0.0306 41 C25 -2.1390 3.8112 4.8346 C.3 1 <0> -0.1493 42 H10 -2.0487 2.8940 0.3248 H 1 <0> 0.0600 43 H11 -1.6759 3.3482 2.0050 H 1 <0> 0.0589 44 H12 -0.4927 3.6660 0.7137 H 1 <0> 0.0571 45 H13 -1.1724 -0.2426 2.2420 H 1 <0> 0.0609 46 H14 -2.4940 0.5320 1.3260 H 1 <0> 0.0675 47 H15 -2.8129 0.7729 3.7960 H 1 <0> 0.0631 48 H16 -2.6216 2.3426 2.9899 H 1 <0> 0.0758 49 H17 2.6316 2.2384 1.7309 H 1 <0> 0.0638 50 H18 1.4122 3.4544 1.2274 H 1 <0> 0.0676 51 H19 2.1483 0.8235 -0.0802 H 1 <0> 0.0700 52 H20 1.5622 2.3317 -0.8371 H 1 <0> 0.0832 53 H21 0.9784 -0.6858 -6.4842 H 1 <0> 0.4048 54 H22 -2.2755 0.4199 -6.4692 H 1 <0> 0.3860 55 H23 -3.0907 1.8450 -2.1054 H 1 <0> 0.3818 56 H24 1.6805 1.7897 4.7794 H 1 <0> 0.0651 57 H25 2.1520 3.2398 3.8588 H 1 <0> 0.0743 58 H26 1.7205 3.7202 6.2900 H 1 <0> 0.0760 59 H27 0.6429 4.6295 5.2017 H 1 <0> 0.0844 60 H28 0.5779 3.2256 8.1272 H 1 <0> 0.1328 61 H29 -3.0949 3.2129 7.4965 H 1 <0> 0.0899 62 H30 -3.4554 1.6394 8.0528 H 1 <0> 0.0895 63 H31 -3.4238 1.7605 5.5650 H 1 <0> 0.0841 64 H32 -2.1419 0.7087 6.1981 H 1 <0> 0.0695 65 H33 -1.4286 4.3860 4.2405 H 1 <0> 0.0654 66 H34 -2.9805 3.5147 4.2084 H 1 <0> 0.0705 67 H35 -2.4995 4.4228 5.6618 H 1 <0> 0.0554 68 O8 2.6666 -1.0651 -5.2650 O.co2 1 <0> -0.7486 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 45 1 10 3 46 1 11 4 5 1 12 4 47 1 13 4 48 1 14 5 6 1 15 5 40 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 32 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 49 1 24 11 50 1 25 12 13 1 26 12 51 1 27 12 52 1 28 13 14 1 29 13 15 1 30 15 16 1 31 16 17 1 32 16 26 1 33 16 18 1 34 18 19 1 35 18 20 1 36 18 31 1 37 20 21 1 38 20 22 1 39 20 30 1 40 22 23 1 41 22 24 1 42 22 29 1 43 24 25 1 44 24 26 1 45 24 27 1 46 27 28 2 47 27 68 1 48 29 53 1 49 30 54 1 50 31 55 1 51 32 33 1 52 32 56 1 53 32 57 1 54 33 34 1 55 33 58 1 56 33 59 1 57 34 40 1 58 34 35 2 59 35 36 1 60 35 60 1 61 36 37 2 62 36 38 1 63 38 39 1 64 38 61 1 65 38 62 1 66 39 40 1 67 39 63 1 68 39 64 1 69 40 41 1 70 41 65 1 71 41 66 1 72 41 67 1 @MOLECULE ZINC02020050 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3797 0.0096 C.ar 1 <0> -0.1387 2 C2 1.1737 2.0838 0.0020 C.ar 1 <0> -0.0847 3 C3 2.3798 1.4147 -0.0135 C.ar 1 <0> -0.1378 4 C4 2.4068 0.0213 -0.0213 C.ar 1 <0> 0.1391 5 C5 1.2046 -0.6744 -0.0131 C.ar 1 <0> -0.1441 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0664 7 C7 1.5628 -2.1426 -0.0245 C.3 1 <0> -0.1161 8 C8 3.0766 -2.1519 -0.0396 C.2 1 <0> 0.5276 9 O1 3.7910 -3.1320 -0.0516 O.2 1 <0> -0.5020 10 N1 3.4800 -0.8702 -0.0367 N.am 1 <0> -0.6614 11 H1 -0.9583 1.9083 0.0260 H 1 <0> 0.1312 12 H2 1.1588 3.1637 0.0080 H 1 <0> 0.1321 13 H3 3.3050 1.9717 -0.0201 H 1 <0> 0.1271 14 H4 -0.9254 -0.5574 0.0083 H 1 <0> 0.1306 15 H5 1.1868 -2.6345 0.8726 H 1 <0> 0.1247 16 H6 1.1690 -2.6248 -0.9192 H 1 <0> 0.1247 17 H7 4.4105 -0.5962 -0.0445 H 1 <0> 0.4140 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 10 am 18 10 17 1 @MOLECULE ZINC08234384 70 74 0 0 0 SMALL USER_CHARGES 6-[(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 6.9993 -1.6563 3.7932 C.3 1 <0> -0.1521 2 C2 5.5339 -2.0962 3.8016 C.3 1 <0> -0.0432 3 C3 5.0550 -2.3032 2.3632 C.3 1 <0> -0.1025 4 C4 5.1853 -0.9910 1.5875 C.3 1 <0> -0.1430 5 C5 4.3304 0.0854 2.2594 C.3 1 <0> 0.0911 6 H1 4.4225 1.0202 1.7065 H 1 <0> 0.0750 7 C6 4.8104 0.2937 3.6972 C.3 1 <0> -0.1101 8 C7 4.6811 -1.0175 4.4728 C.3 1 <0> -0.0690 9 H2 3.6373 -1.3316 4.4789 H 1 <0> 0.0772 10 C8 5.1589 -0.8094 5.9111 C.3 1 <0> -0.1171 11 C9 5.0312 -2.1214 6.6878 C.3 1 <0> -0.1116 12 C10 5.8897 -3.1952 6.0178 C.3 1 <0> -0.0728 13 H3 6.9329 -2.8796 6.0083 H 1 <0> 0.0837 14 C11 5.3993 -3.4074 4.5772 C.3 1 <0> -0.0676 15 H4 4.3484 -3.6956 4.6021 H 1 <0> 0.0674 16 C12 6.1817 -4.5116 3.8745 C.3 1 <0> -0.1191 17 C13 6.1450 -5.8224 4.6783 C.3 1 <0> -0.0960 18 C14 6.7052 -5.5239 6.0543 C.3 1 <0> -0.1238 19 C15 5.7594 -4.5129 6.7596 C.3 1 <0> -0.0784 20 H5 4.7317 -4.8740 6.7194 H 1 <0> 0.0790 21 C16 6.2697 -4.5379 8.1810 C.3 1 <0> -0.1121 22 C17 6.5515 -6.0485 8.4068 C.3 1 <0> -0.1758 23 C18 6.7627 -6.6640 7.0272 C.2 1 <0> 0.3799 24 O1 6.9396 -7.8307 6.7707 O.2 1 <0> -0.4419 25 C19 8.0927 -4.8936 5.9187 C.3 1 <0> -0.1423 26 O2 2.9630 -0.3296 2.2691 O.3 1 <0> -0.3547 27 C20 2.2236 0.0783 1.1163 C.3 1 <0> 0.2223 28 H6 2.7314 -0.2698 0.2169 H 1 <0> 0.0553 29 C21 0.8167 -0.5225 1.1733 C.3 1 <0> 0.1041 30 H7 0.3229 -0.2072 2.0925 H 1 <0> 0.0781 31 C22 0.0115 -0.0326 -0.0342 C.3 1 <0> 0.1253 32 H8 0.4777 -0.3896 -0.9525 H 1 <0> 0.0678 33 C23 -0.0099 1.4991 -0.0323 C.3 1 <0> 0.0691 34 H9 -0.5204 1.8551 0.8626 H 1 <0> 0.0671 35 C24 1.4289 2.0218 -0.0427 C.3 1 <0> 0.0253 36 H10 1.9263 1.6991 -0.9573 H 1 <0> 0.0697 37 O3 2.1306 1.5041 1.0895 O.3 1 <0> -0.3658 38 C25 1.4171 3.5275 0.0188 C.2 1 <0> 0.4736 39 O4 1.8753 4.0964 0.9812 O.co2 1 <0> -0.6029 40 O5 -0.6969 1.9685 -1.1941 O.3 1 <0> -0.5667 41 O6 -1.3259 -0.5294 0.0474 O.3 1 <0> -0.5524 42 O7 0.9034 -1.9485 1.1426 O.3 1 <0> -0.5470 43 H11 7.0950 -0.7218 3.2405 H 1 <0> 0.0596 44 H12 7.3403 -1.5089 4.8180 H 1 <0> 0.0586 45 H13 7.6067 -2.4250 3.3152 H 1 <0> 0.0528 46 H14 4.0118 -2.6193 2.3696 H 1 <0> 0.0676 47 H15 5.6639 -3.0701 1.8845 H 1 <0> 0.0607 48 H16 4.8440 -1.1390 0.5630 H 1 <0> 0.0604 49 H17 6.2285 -0.6748 1.5809 H 1 <0> 0.0735 50 H18 5.8536 0.6096 3.6898 H 1 <0> 0.0750 51 H19 4.2019 1.0610 4.1758 H 1 <0> 0.0718 52 H20 6.2013 -0.4910 5.9049 H 1 <0> 0.0628 53 H21 4.5482 -0.0436 6.3893 H 1 <0> 0.0613 54 H22 5.3710 -1.9716 7.7126 H 1 <0> 0.0602 55 H23 3.9890 -2.4404 6.6935 H 1 <0> 0.0612 56 H24 5.7480 -4.6848 2.8896 H 1 <0> 0.0675 57 H25 7.2179 -4.1947 3.7561 H 1 <0> 0.0695 58 H26 5.1174 -6.1755 4.7650 H 1 <0> 0.0648 59 H27 6.7570 -6.5773 4.1846 H 1 <0> 0.0675 60 H28 5.5090 -4.1783 8.8740 H 1 <0> 0.0774 61 H29 7.1855 -3.9547 8.2773 H 1 <0> 0.0774 62 H30 5.7723 -6.4668 8.8735 H 1 <0> 0.0872 63 H31 7.4486 -6.1743 9.0130 H 1 <0> 0.0951 64 H32 8.0307 -4.0126 5.2798 H 1 <0> 0.0834 65 H33 8.4578 -4.6031 6.9038 H 1 <0> 0.0606 66 H34 8.7783 -5.6161 5.4757 H 1 <0> 0.0563 67 H35 -0.7486 2.9320 -1.2580 H 1 <0> 0.4049 68 H36 -1.8940 -0.2518 -0.6842 H 1 <0> 0.3860 69 H37 1.4010 -2.3282 1.8798 H 1 <0> 0.3815 70 O8 0.8975 4.2366 -0.9956 O.co2 1 <0> -0.7478 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 1 12 4 48 1 13 4 49 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 50 1 19 7 51 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 52 1 24 10 53 1 25 11 12 1 26 11 54 1 27 11 55 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 56 1 35 16 57 1 36 17 18 1 37 17 58 1 38 17 59 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 60 1 46 21 61 1 47 22 23 1 48 22 62 1 49 22 63 1 50 23 24 2 51 25 64 1 52 25 65 1 53 25 66 1 54 26 27 1 55 27 28 1 56 27 37 1 57 27 29 1 58 29 30 1 59 29 31 1 60 29 42 1 61 31 32 1 62 31 33 1 63 31 41 1 64 33 34 1 65 33 35 1 66 33 40 1 67 35 36 1 68 35 37 1 69 35 38 1 70 38 39 2 71 38 70 1 72 40 67 1 73 41 68 1 74 42 69 1 @MOLECULE ZINC04097193 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0150 1.3947 0.0152 C.ar 1 <0> -0.0732 2 C2 1.1693 2.0962 0.0143 C.ar 1 <0> -0.1489 3 C3 2.3824 1.4169 0.0102 C.ar 1 <0> 0.1228 4 C4 2.4063 0.0268 0.0070 C.ar 1 <0> -0.1489 5 C5 1.2277 -0.6843 0.0073 C.ar 1 <0> -0.0795 6 C6 0.0034 -0.0052 0.0119 C.ar 1 <0> -0.0939 7 C7 -1.2580 -0.7592 0.0133 C.2 1 <0> -0.0051 8 C8 -1.2376 -2.1098 0.0101 C.2 1 <0> -0.2344 9 C9 -2.4931 -2.8603 0.0115 C.2 1 <0> 0.4486 10 O1 -3.5549 -2.2711 0.1113 O.2 1 <0> -0.4445 11 C10 -2.4738 -4.3269 -0.1077 C.ar 1 <0> -0.2117 12 C11 -2.4191 -4.9317 -1.3739 C.ar 1 <0> 0.1733 13 C12 -2.4008 -6.3104 -1.4770 C.ar 1 <0> -0.1807 14 C13 -2.4363 -7.0969 -0.3327 C.ar 1 <0> 0.1574 15 C14 -2.4905 -6.5066 0.9235 C.ar 1 <0> -0.1822 16 C15 -2.5041 -5.1292 1.0444 C.ar 1 <0> 0.1741 17 O2 -2.5517 -4.5546 2.2725 O.3 1 <0> -0.4904 18 O3 -2.4185 -8.4495 -0.4426 O.3 1 <0> -0.4918 19 O4 -2.3847 -4.1652 -2.4929 O.3 1 <0> -0.4869 20 O5 3.5475 2.1133 0.0090 O.3 1 <0> -0.4985 21 H1 -0.9568 1.9233 0.0228 H 1 <0> 0.1347 22 H2 1.1563 3.1761 0.0165 H 1 <0> 0.1348 23 H3 3.3513 -0.4961 0.0038 H 1 <0> 0.1340 24 H4 1.2473 -1.7641 0.0041 H 1 <0> 0.1331 25 H5 -2.2014 -0.2334 0.0168 H 1 <0> 0.1366 26 H6 -0.2942 -2.6355 0.0066 H 1 <0> 0.1338 27 H7 -2.3591 -6.7771 -2.4501 H 1 <0> 0.1461 28 H8 -2.5179 -7.1252 1.8084 H 1 <0> 0.1457 29 H9 -3.4484 -4.3974 2.5988 H 1 <0> 0.4021 30 H10 -1.5306 -8.8326 -0.4408 H 1 <0> 0.3995 31 H11 -1.4921 -3.9336 -2.7837 H 1 <0> 0.3986 32 H12 3.8871 2.3133 0.8920 H 1 <0> 0.3954 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 28 1 29 16 17 1 30 17 29 1 31 18 30 1 32 19 31 1 33 20 32 1 @MOLECULE ZINC08234385 70 74 0 0 0 SMALL USER_CHARGES 6-[(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.0209 -0.4313 -2.4684 C.3 1 <0> -0.1481 2 C2 -0.0003 1.0986 -2.4698 C.3 1 <0> -0.0464 3 C3 -0.7257 1.6010 -3.7198 C.3 1 <0> -0.1085 4 C4 -0.7503 3.1309 -3.7139 C.3 1 <0> -0.1410 5 C5 0.6839 3.6636 -3.7083 C.3 1 <0> 0.0910 6 H1 1.2052 3.3128 -4.5990 H 1 <0> 0.0752 7 C6 1.4124 3.1595 -2.4610 C.3 1 <0> -0.1096 8 C7 1.4352 1.6295 -2.4667 C.3 1 <0> -0.0733 9 H2 1.9552 1.2770 -3.3574 H 1 <0> 0.0737 10 C8 2.1626 1.1262 -1.2184 C.3 1 <0> -0.1139 11 C9 1.4321 1.6178 0.0329 C.3 1 <0> -0.1159 12 C10 -0.0011 1.0839 0.0292 C.3 1 <0> -0.0737 13 H3 0.0121 -0.0060 0.0221 H 1 <0> 0.0840 14 C11 -0.7279 1.6024 -1.2212 C.3 1 <0> -0.0722 15 H4 -0.7211 2.6923 -1.2065 H 1 <0> 0.0779 16 C12 -2.1781 1.1336 -1.2629 C.3 1 <0> -0.1210 17 C13 -2.9285 1.5192 0.0231 C.3 1 <0> -0.0966 18 C14 -2.1729 0.9089 1.1862 C.3 1 <0> -0.1266 19 C15 -0.7514 1.5796 1.2517 C.3 1 <0> -0.0778 20 H5 -0.8439 2.6654 1.2291 H 1 <0> 0.0819 21 C16 -0.2611 1.0906 2.5990 C.3 1 <0> -0.1113 22 C17 -1.5254 1.2018 3.4944 C.3 1 <0> -0.1748 23 C18 -2.7288 1.1469 2.5587 C.2 1 <0> 0.3804 24 O1 -3.8915 1.2693 2.8612 O.2 1 <0> -0.4422 25 C19 -2.0005 -0.5936 0.9551 C.3 1 <0> -0.1427 26 O2 0.6612 5.0924 -3.7016 O.3 1 <0> -0.3624 27 C20 0.6547 5.6797 -5.0044 C.3 1 <0> 0.2235 28 H6 -0.1795 5.2784 -5.5799 H 1 <0> 0.0561 29 C21 0.5050 7.1981 -4.8792 C.3 1 <0> 0.1031 30 H7 1.3161 7.5950 -4.2686 H 1 <0> 0.0788 31 C22 0.5594 7.8256 -6.2755 C.3 1 <0> 0.1253 32 H8 -0.2810 7.4666 -6.8696 H 1 <0> 0.0684 33 C23 1.8738 7.4249 -6.9524 C.3 1 <0> 0.0690 34 H9 2.7131 7.8274 -6.3853 H 1 <0> 0.0674 35 C24 1.9706 5.8977 -6.9975 C.3 1 <0> 0.0251 36 H10 1.1537 5.4993 -7.5993 H 1 <0> 0.0698 37 O3 1.8824 5.3764 -5.6699 O.3 1 <0> -0.3654 38 C25 3.2880 5.4955 -7.6089 C.2 1 <0> 0.4738 39 O4 4.1082 4.9080 -6.9441 O.co2 1 <0> -0.6027 40 O5 1.9034 7.9448 -8.2831 O.3 1 <0> -0.5665 41 O6 0.4941 9.2486 -6.1629 O.3 1 <0> -0.5521 42 O7 -0.7487 7.5054 -4.2660 O.3 1 <0> -0.5479 43 H11 0.5375 -0.7867 -1.5768 H 1 <0> 0.0613 44 H12 -1.0017 -0.8088 -2.4706 H 1 <0> 0.0555 45 H13 0.5419 -0.7882 -3.3568 H 1 <0> 0.0545 46 H14 -0.2031 1.2494 -4.6093 H 1 <0> 0.0640 47 H15 -1.7474 1.2211 -3.7244 H 1 <0> 0.0680 48 H16 -1.2676 3.4894 -4.6038 H 1 <0> 0.0602 49 H17 -1.2720 3.4825 -2.8238 H 1 <0> 0.0722 50 H18 0.8924 3.5118 -1.5702 H 1 <0> 0.0733 51 H19 2.4346 3.5381 -2.4585 H 1 <0> 0.0710 52 H20 3.1842 1.5064 -1.2153 H 1 <0> 0.0636 53 H21 2.1808 0.0364 -1.2236 H 1 <0> 0.0650 54 H22 1.4138 2.7077 0.0383 H 1 <0> 0.0663 55 H23 1.9513 1.2587 0.9215 H 1 <0> 0.0606 56 H24 -2.6765 1.5910 -2.1175 H 1 <0> 0.0676 57 H25 -2.1995 0.0497 -1.3758 H 1 <0> 0.0696 58 H26 -2.9544 2.6041 0.1261 H 1 <0> 0.0650 59 H27 -3.9440 1.1244 -0.0075 H 1 <0> 0.0670 60 H28 0.5334 1.7387 2.9691 H 1 <0> 0.0767 61 H29 0.0789 0.0570 2.5361 H 1 <0> 0.0777 62 H30 -1.5006 2.0639 4.0006 H 1 <0> 0.0873 63 H31 -1.5605 0.3692 4.1970 H 1 <0> 0.0951 64 H32 -1.5290 -0.7605 -0.0134 H 1 <0> 0.0839 65 H33 -1.3730 -1.0126 1.7417 H 1 <0> 0.0608 66 H34 -2.9767 -1.0783 0.9722 H 1 <0> 0.0560 67 H35 2.7093 7.7288 -8.7719 H 1 <0> 0.4049 68 H36 0.5238 9.7120 -7.0111 H 1 <0> 0.3861 69 H37 -0.8541 7.1347 -3.3792 H 1 <0> 0.3827 70 O8 3.5503 5.7900 -8.8919 O.co2 1 <0> -0.7476 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 1 12 4 48 1 13 4 49 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 50 1 19 7 51 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 52 1 24 10 53 1 25 11 12 1 26 11 54 1 27 11 55 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 56 1 35 16 57 1 36 17 18 1 37 17 58 1 38 17 59 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 60 1 46 21 61 1 47 22 23 1 48 22 62 1 49 22 63 1 50 23 24 2 51 25 64 1 52 25 65 1 53 25 66 1 54 26 27 1 55 27 28 1 56 27 37 1 57 27 29 1 58 29 30 1 59 29 31 1 60 29 42 1 61 31 32 1 62 31 33 1 63 31 41 1 64 33 34 1 65 33 35 1 66 33 40 1 67 35 36 1 68 35 37 1 69 35 38 1 70 38 39 2 71 38 70 1 72 40 67 1 73 41 68 1 74 42 69 1 @MOLECULE ZINC32785912 62 61 0 0 0 SMALL USER_CHARGES [(E,2S,3S)-2-amino-3-hydroxy-octadec-4-enyl] dihydrogen phosphate @ATOM 1 C1 -8.9173 14.7125 9.3865 C.3 1 <0> -0.1552 2 C2 -8.2973 14.2375 8.0709 C.3 1 <0> -0.1269 3 C3 -8.1854 12.7117 8.0814 C.3 1 <0> -0.1215 4 C4 -7.5654 12.2367 6.7658 C.3 1 <0> -0.1220 5 C5 -7.4535 10.7108 6.7763 C.3 1 <0> -0.1208 6 C6 -6.8335 10.2358 5.4607 C.3 1 <0> -0.1217 7 C7 -6.7216 8.7100 5.4712 C.3 1 <0> -0.1205 8 C8 -6.1015 8.2350 4.1556 C.3 1 <0> -0.1220 9 C9 -5.9896 6.7091 4.1661 C.3 1 <0> -0.1203 10 C10 -5.3696 6.2341 2.8505 C.3 1 <0> -0.1224 11 C11 -5.2577 4.7083 2.8610 C.3 1 <0> -0.1204 12 C12 -4.6377 4.2333 1.5454 C.3 1 <0> -0.1194 13 C13 -4.5258 2.7074 1.5559 C.3 1 <0> -0.0980 14 C14 -3.9151 2.2396 0.2601 C.2 1 <0> -0.1005 15 C15 -2.8450 1.4840 0.2754 C.2 1 <0> -0.1951 16 C16 -2.2343 1.0162 -1.0204 C.3 1 <0> 0.1363 17 H1 -2.8436 1.3482 -1.8740 H 1 <0> 0.0950 18 C17 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0101 19 H2 -0.7701 2.6247 -1.0551 H 1 <0> 0.1398 20 C18 -0.1755 1.0519 -2.4354 C.3 1 <0> 0.0981 21 O1 1.1257 1.6239 -2.5827 O.3 1 <0> -0.7566 22 P1 2.0699 1.3392 -3.8553 P.3 1 <0> 2.1061 23 O2 1.3389 1.6767 -5.0972 O.2 1 <0> -1.1488 24 O3 3.3977 2.2437 -3.7515 O.3 1 <0> -1.1600 25 O4 2.4813 -0.2171 -3.8809 O.3 1 <0> -1.1834 26 N1 -0.0116 1.0048 0.0076 N.4 1 <0> -0.6713 27 O5 -2.2365 -0.4123 -1.0597 O.3 1 <0> -0.6010 28 H3 -8.9977 15.8095 9.3789 H 1 <0> 0.0535 29 H4 -8.2810 14.3973 10.2266 H 1 <0> 0.0535 30 H5 -9.9189 14.2722 9.4998 H 1 <0> 0.0534 31 H6 -8.9336 14.5527 7.2308 H 1 <0> 0.0606 32 H7 -7.2957 14.6778 7.9575 H 1 <0> 0.0608 33 H8 -7.5491 12.3965 8.9215 H 1 <0> 0.0606 34 H9 -9.1870 12.2713 8.1948 H 1 <0> 0.0605 35 H10 -8.2017 12.5519 5.9257 H 1 <0> 0.0609 36 H11 -6.5638 12.6770 6.6524 H 1 <0> 0.0611 37 H12 -6.8172 10.3956 7.6164 H 1 <0> 0.0604 38 H13 -8.4551 10.2704 6.8897 H 1 <0> 0.0603 39 H14 -7.4698 10.5510 4.6206 H 1 <0> 0.0609 40 H15 -5.8319 10.6761 5.3473 H 1 <0> 0.0612 41 H16 -6.0853 8.3948 6.3113 H 1 <0> 0.0603 42 H17 -7.7232 8.2696 5.5845 H 1 <0> 0.0601 43 H18 -6.7378 8.5502 3.3155 H 1 <0> 0.0612 44 H19 -5.0999 8.6753 4.0423 H 1 <0> 0.0614 45 H20 -5.3533 6.3939 5.0062 H 1 <0> 0.0602 46 H21 -6.9912 6.2687 4.2795 H 1 <0> 0.0603 47 H22 -6.0059 6.5493 2.0104 H 1 <0> 0.0623 48 H23 -4.3680 6.6744 2.7371 H 1 <0> 0.0622 49 H24 -4.6214 4.3931 3.7011 H 1 <0> 0.0611 50 H25 -6.2593 4.2679 2.9744 H 1 <0> 0.0621 51 H26 -5.2740 4.5485 0.7053 H 1 <0> 0.0668 52 H27 -3.6361 4.6736 1.4320 H 1 <0> 0.0652 53 H28 -3.8895 2.3922 2.3960 H 1 <0> 0.0692 54 H29 -5.5274 2.2670 1.6692 H 1 <0> 0.0807 55 H30 -4.3679 2.5326 -0.6986 H 1 <0> 0.1216 56 H31 -2.3922 1.1910 1.2341 H 1 <0> 0.1158 57 H32 -0.0951 -0.0451 -2.4278 H 1 <0> 0.0590 58 H33 -0.8118 1.3671 -3.2755 H 1 <0> 0.0801 59 H34 1.0228 1.3720 -0.0639 H 1 <0> 0.4696 60 H35 -0.0133 -0.0948 -0.0227 H 1 <0> 0.4491 61 H36 -1.8274 -0.9391 -1.9344 H 1 <0> 0.4324 62 H37 -0.4574 1.3463 0.9535 H 1 <0> 0.4338 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 39 1 19 6 40 1 20 7 8 1 21 7 41 1 22 7 42 1 23 8 9 1 24 8 43 1 25 8 44 1 26 9 10 1 27 9 45 1 28 9 46 1 29 10 11 1 30 10 47 1 31 10 48 1 32 11 12 1 33 11 49 1 34 11 50 1 35 12 13 1 36 12 51 1 37 12 52 1 38 13 14 1 39 13 53 1 40 13 54 1 41 14 15 2 42 14 55 1 43 15 16 1 44 15 56 1 45 16 17 1 46 16 18 1 47 16 27 1 48 18 19 1 49 18 20 1 50 18 26 1 51 20 21 1 52 20 57 1 53 20 58 1 54 21 22 1 55 22 23 2 56 22 24 1 57 22 25 1 58 26 59 1 59 26 60 1 60 26 62 1 61 27 61 1 @MOLECULE ZINC01849759 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1236 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1241 3 C3 0.0046 -0.6047 -1.1446 C.2 1 <0> -0.1634 4 C4 0.0337 -2.0957 -1.3127 C.3 1 <0> -0.0848 5 C5 -0.3638 -2.7815 -0.0038 C.3 1 <0> -0.1094 6 H1 -1.4254 -2.6228 0.1853 H 1 <0> 0.0725 7 C6 0.4602 -2.1678 1.1352 C.3 1 <0> -0.1116 8 C7 0.0243 -0.7148 1.3236 C.3 1 <0> -0.0850 9 C8 -0.0774 -4.2813 -0.1014 C.3 1 <0> 0.1373 10 C9 1.4305 -4.5052 -0.2316 C.3 1 <0> -0.1458 11 C10 -0.7864 -4.8570 -1.3290 C.3 1 <0> -0.1401 12 C11 -0.5000 -6.3568 -1.4266 C.3 1 <0> -0.0917 13 C12 -1.1983 -6.9239 -2.6357 C.2 1 <0> -0.1677 14 C13 -0.5144 -7.5832 -3.5378 C.2 1 <0> -0.1347 15 C14 0.9705 -7.7746 -3.3664 C.3 1 <0> -0.1187 16 C15 -1.2127 -8.1503 -4.7468 C.3 1 <0> -0.1185 17 O1 -0.5562 -4.9353 1.0755 O.3 1 <0> -0.5555 18 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0654 19 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0607 20 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0613 21 H5 -0.0159 0.0050 -2.0358 H 1 <0> 0.1022 22 H6 -0.6644 -2.3844 -2.0984 H 1 <0> 0.0721 23 H7 1.0396 -2.4081 -1.5933 H 1 <0> 0.0767 24 H8 0.2862 -2.7259 2.0552 H 1 <0> 0.0727 25 H9 1.5193 -2.1987 0.8791 H 1 <0> 0.0660 26 H10 0.7207 -0.2104 1.9934 H 1 <0> 0.0716 27 H11 -0.9737 -0.6946 1.7614 H 1 <0> 0.0710 28 H12 1.9355 -4.0951 0.6429 H 1 <0> 0.0653 29 H13 1.6345 -5.5737 -0.3011 H 1 <0> 0.0644 30 H14 1.7957 -4.0064 -1.1293 H 1 <0> 0.0703 31 H15 -1.8606 -4.6975 -1.2362 H 1 <0> 0.0635 32 H16 -0.4211 -4.3582 -2.2267 H 1 <0> 0.0740 33 H17 0.5743 -6.5163 -1.5193 H 1 <0> 0.0740 34 H18 -0.8652 -6.8556 -0.5289 H 1 <0> 0.0751 35 H19 -2.2625 -6.7867 -2.7585 H 1 <0> 0.1054 36 H20 1.1624 -8.3181 -2.4413 H 1 <0> 0.0657 37 H21 1.3633 -8.3426 -4.2097 H 1 <0> 0.0593 38 H22 1.4598 -6.8015 -3.3243 H 1 <0> 0.0655 39 H23 -1.2094 -7.4114 -5.5482 H 1 <0> 0.0656 40 H24 -0.6924 -9.0487 -5.0789 H 1 <0> 0.0622 41 H25 -2.2414 -8.4009 -4.4880 H 1 <0> 0.0610 42 H26 -1.5068 -4.8352 1.2219 H 1 <0> 0.3739 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 17 1 23 10 28 1 24 10 29 1 25 10 30 1 26 11 12 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 2 33 13 35 1 34 14 15 1 35 14 16 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 42 17 42 1 @MOLECULE ZINC05773267 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1226 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1182 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1155 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0852 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1161 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1185 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0754 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.0666 9 C9 5.4865 -1.6989 1.3815 C.2 1 <0> 0.1058 10 N1 6.4946 -1.2222 2.0089 N.2 1 <0> -0.3375 11 O1 7.7303 -1.9134 1.9925 O.3 1 <0> -0.4191 12 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1215 13 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1223 14 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1220 15 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1230 16 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1224 17 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0800 18 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0771 19 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.0852 20 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0949 21 H10 5.5781 -2.6285 0.8394 H 1 <0> 0.1148 22 H11 8.4321 -1.4764 2.4941 H 1 <0> 0.4055 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 19 1 18 8 20 1 19 9 10 2 20 9 21 1 21 10 11 1 22 11 22 1 @MOLECULE ZINC19230192 17 16 0 0 0 SMALL USER_CHARGES methyl (2S)-2-amino-3-hydroxy-propanoate @ATOM 1 C1 0.3042 -0.7885 4.0364 C.3 1 <0> 0.0313 2 O1 -0.3642 -0.2772 2.8531 O.3 1 <0> -0.3608 3 C2 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4613 4 O2 0.7129 1.6325 3.1297 O.2 1 <0> -0.4792 5 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0924 6 H1 -1.7942 1.3062 1.2462 H 1 <0> 0.0788 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0996 8 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.6000 9 N1 -0.6445 3.0442 1.3358 N.3 1 <0> -0.8125 10 H2 -0.0221 -1.8221 4.2240 H 1 <0> 0.1063 11 H3 0.0482 -0.1603 4.9023 H 1 <0> 0.0658 12 H4 1.3928 -0.7704 3.8793 H 1 <0> 0.0660 13 H5 1.0193 1.4665 0.0002 H 1 <0> 0.0602 14 H6 0.0022 -0.0141 0.0019 H 1 <0> 0.0576 15 H7 -0.3340 1.3040 -2.1537 H 1 <0> 0.4215 16 H8 -1.1226 3.4812 0.4467 H 1 <0> 0.3651 17 H9 -1.1595 3.3989 2.2408 H 1 <0> 0.3467 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 9 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 15 1 15 9 16 1 16 9 17 1 @MOLECULE ZINC03651026 15 14 0 0 0 SMALL USER_CHARGES 2,4-dihydroxybutanoic acid @ATOM 1 C1 1.1449 3.0852 0.0077 C.3 1 <0> -0.1336 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0797 3 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5780 4 C3 2.5340 3.7264 -0.0021 C.3 1 <0> 0.0651 5 H1 3.1189 3.3390 0.8321 H 1 <0> 0.0996 6 C4 2.3981 5.2214 0.1310 C.2 1 <0> 0.4394 7 O2 2.7399 5.9423 -0.7763 O.co2 1 <0> -0.6309 8 O3 3.1934 3.4157 -1.2312 O.3 1 <0> -0.5623 9 H2 0.5912 3.4042 -0.8753 H 1 <0> 0.0649 10 H3 0.6082 3.3946 0.9045 H 1 <0> 0.0845 11 H4 1.8401 1.2428 0.8812 H 1 <0> 0.0427 12 H5 1.8231 1.2523 -0.8987 H 1 <0> 0.0489 13 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.3714 14 H7 2.7279 3.7311 -2.0180 H 1 <0> 0.3719 15 O4 1.8973 5.7521 1.2577 O.co2 1 <0> -0.7634 @BOND 1 1 2 1 2 1 4 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 4 5 1 10 4 6 1 11 4 8 1 12 6 7 2 13 6 15 1 14 8 14 1 @MOLECULE ZINC19230193 17 16 0 0 0 SMALL USER_CHARGES methyl (2R)-2-amino-3-hydroxy-propanoate @ATOM 1 C1 -0.0176 1.4478 0.0100 C.3 1 <0> 0.0314 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3587 3 C2 -1.1855 -0.6297 0.0100 C.2 1 <0> 0.4702 4 O2 -2.2076 0.0145 0.0232 O.2 1 <0> -0.4900 5 C3 -1.2439 -2.1355 0.0025 C.3 1 <0> 0.0895 6 H1 -0.4961 -2.5325 -0.6998 H 1 <0> 0.1244 7 C4 -0.9999 -2.6625 1.4180 C.3 1 <0> 0.0598 8 O3 -0.9394 -4.0899 1.3910 O.3 1 <0> -0.5979 9 N1 -2.5679 -2.5719 -0.4610 N.3 1 <0> -0.8122 10 H2 1.0144 1.8285 0.0022 H 1 <0> 0.1066 11 H3 -0.5325 1.8025 0.9150 H 1 <0> 0.0653 12 H4 -0.5496 1.8122 -0.8812 H 1 <0> 0.0669 13 H5 -0.0489 -2.2623 1.7994 H 1 <0> 0.0580 14 H6 -1.8220 -2.3427 2.0751 H 1 <0> 0.0513 15 H7 -0.7692 -4.6509 2.3218 H 1 <0> 0.4220 16 H8 -2.6105 -3.6711 -0.4665 H 1 <0> 0.3648 17 H9 -3.3412 -2.1783 0.2151 H 1 <0> 0.3487 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 9 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 15 1 15 9 16 1 16 9 17 1 @MOLECULE ZINC01666748 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1134 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1191 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1064 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0962 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1064 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1191 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0172 8 C8 4.1539 -0.9536 1.3445 C.1 1 <0> 0.2054 9 N1 4.4956 -1.1438 2.4110 N.1 1 <0> -0.4290 10 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1243 11 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1255 12 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1262 13 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1262 14 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1255 15 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.1196 16 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1196 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 3 @MOLECULE ZINC35024527 74 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0275 1.3235 -0.1251 C.ar 1 <0> 0.1163 2 C2 1.1220 2.0501 0.1226 C.ar 1 <0> -0.0635 3 C3 2.3325 1.3833 0.2304 C.ar 1 <0> 0.0405 4 C4 2.3417 0.0043 0.0844 C.ar 1 <0> -0.0884 5 C5 1.1524 -0.6547 -0.1619 C.ar 1 <0> 0.1106 6 N1 0.0188 0.0125 -0.2583 N.ar 1 <0> -0.3286 7 C6 -1.2213 -0.7221 -0.5203 C.3 1 <0> 0.0501 8 C7 -1.4431 -0.8262 -2.0305 C.3 1 <0> -0.1445 9 C8 -2.7382 -1.5935 -2.3041 C.3 1 <0> -0.1033 10 C9 -2.9600 -1.6975 -3.8144 C.3 1 <0> -0.0927 11 C10 -4.2552 -2.4648 -4.0880 C.3 1 <0> 0.0192 12 H1 -5.0796 -1.9861 -3.5596 H 1 <0> 0.0705 13 C11 -4.5378 -2.4615 -5.5682 C.2 1 <0> 0.4622 14 O1 -4.1001 -3.3538 -6.2744 O.co2 1 <0> -0.6987 15 O2 -5.2043 -1.5666 -6.0596 O.co2 1 <0> -0.6983 16 N2 -4.1120 -3.8498 -3.6198 N.3 1 <0> -0.8316 17 C12 3.6325 -0.7659 0.1925 C.3 1 <0> -0.0985 18 C13 4.3243 -0.7958 -1.1719 C.3 1 <0> -0.1313 19 C14 5.5693 -1.6817 -1.0931 C.3 1 <0> -0.0466 20 H2 5.2899 -2.6692 -0.7257 H 1 <0> 0.1352 21 C15 6.1817 -1.8105 -2.4640 C.2 1 <0> 0.4870 22 O3 7.0243 -1.0102 -2.8329 O.co2 1 <0> -0.6594 23 O4 5.8346 -2.7150 -3.2042 O.co2 1 <0> -0.6387 24 N3 6.5441 -1.0759 -0.1762 N.4 1 <0> -0.6185 25 C16 3.6083 2.1390 0.4993 C.3 1 <0> -0.1127 26 C17 3.8299 2.2446 2.0095 C.3 1 <0> -0.1115 27 C18 5.1801 2.9107 2.2815 C.3 1 <0> -0.1381 28 C19 5.4017 3.0162 3.7917 C.3 1 <0> 0.0270 29 H3 5.3055 2.0287 4.2429 H 1 <0> 0.0666 30 C20 6.7817 3.5589 4.0602 C.2 1 <0> 0.4987 31 O5 6.9173 4.6830 4.5126 O.co2 1 <0> -0.6776 32 O6 7.7625 2.8739 3.8251 O.co2 1 <0> -0.7095 33 N4 4.3989 3.9194 4.3718 N.3 1 <0> -0.8245 34 C21 1.0601 3.5483 0.2730 C.3 1 <0> -0.0836 35 C22 1.3728 4.2092 -1.0710 C.3 1 <0> -0.0858 36 C23 1.3100 5.7302 -0.9183 C.3 1 <0> 0.0175 37 H4 1.9770 6.0426 -0.1147 H 1 <0> 0.0767 38 C24 1.7371 6.3826 -2.2078 C.2 1 <0> 0.4629 39 O7 0.9172 6.9649 -2.8972 O.co2 1 <0> -0.6969 40 O8 2.9025 6.3282 -2.5617 O.co2 1 <0> -0.6933 41 N5 -0.0656 6.1338 -0.5975 N.3 1 <0> -0.8310 42 H5 -0.9753 1.8350 -0.2059 H 1 <0> 0.2037 43 H6 1.1510 -1.7286 -0.2769 H 1 <0> 0.1996 44 H7 -1.1478 -1.7226 -0.0941 H 1 <0> 0.1254 45 H8 -2.0594 -0.1941 -0.0655 H 1 <0> 0.1262 46 H9 -1.5166 0.1743 -2.4568 H 1 <0> 0.0814 47 H10 -0.6050 -1.3542 -2.4853 H 1 <0> 0.0802 48 H11 -2.6647 -2.5940 -1.8779 H 1 <0> 0.0796 49 H12 -3.5763 -1.0654 -1.8493 H 1 <0> 0.0644 50 H13 -3.0335 -0.6970 -4.2406 H 1 <0> 0.0635 51 H14 -2.1219 -2.2256 -4.2692 H 1 <0> 0.0595 52 H15 -4.9755 -4.3600 -3.7304 H 1 <0> 0.3299 53 H16 -3.3535 -4.3156 -4.0951 H 1 <0> 0.3378 54 H17 4.2844 -0.2822 0.9199 H 1 <0> 0.0931 55 H18 3.4214 -1.7854 0.5152 H 1 <0> 0.1019 56 H19 3.6390 -1.1978 -1.9180 H 1 <0> 0.1121 57 H20 4.6157 0.2160 -1.4537 H 1 <0> 0.0961 58 H21 7.3651 -1.6602 -0.1242 H 1 <0> 0.4331 59 H22 6.8028 -0.1619 -0.5162 H 1 <0> 0.4383 60 H23 4.4464 1.6103 0.0452 H 1 <0> 0.0897 61 H24 3.5351 3.1391 0.0720 H 1 <0> 0.1120 62 H25 3.0337 2.8428 2.4526 H 1 <0> 0.0697 63 H26 3.8219 1.2469 2.4485 H 1 <0> 0.0624 64 H27 5.9762 2.3124 1.8384 H 1 <0> 0.0668 65 H28 5.1881 3.9083 1.8425 H 1 <0> 0.0671 66 H29 4.4676 4.8422 3.9695 H 1 <0> 0.3456 67 H30 3.4683 3.5452 4.2615 H 1 <0> 0.3129 68 H31 0.0613 3.8399 0.5976 H 1 <0> 0.1029 69 H32 1.7914 3.8695 1.0147 H 1 <0> 0.0948 70 H33 2.3716 3.9175 -1.3956 H 1 <0> 0.0712 71 H34 0.6415 3.8880 -1.8127 H 1 <0> 0.0593 72 H35 -0.1210 7.1269 -0.4282 H 1 <0> 0.3367 73 H36 -0.7037 5.8553 -1.3278 H 1 <0> 0.3347 74 H37 6.1341 -0.9897 0.7417 H 1 <0> 0.4145 @BOND 1 1 6 ar 2 1 2 ar 3 1 42 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 43 1 12 6 7 1 13 7 8 1 14 7 44 1 15 7 45 1 16 8 9 1 17 8 46 1 18 8 47 1 19 9 10 1 20 9 48 1 21 9 49 1 22 10 11 1 23 10 50 1 24 10 51 1 25 11 12 1 26 11 13 1 27 11 16 1 28 13 14 2 29 13 15 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 54 1 34 17 55 1 35 18 19 1 36 18 56 1 37 18 57 1 38 19 20 1 39 19 21 1 40 19 24 1 41 21 22 2 42 21 23 1 43 24 58 1 44 24 59 1 45 24 74 1 46 25 26 1 47 25 60 1 48 25 61 1 49 26 27 1 50 26 62 1 51 26 63 1 52 27 28 1 53 27 64 1 54 27 65 1 55 28 29 1 56 28 30 1 57 28 33 1 58 30 31 2 59 30 32 1 60 33 66 1 61 33 67 1 62 34 35 1 63 34 68 1 64 34 69 1 65 35 36 1 66 35 70 1 67 35 71 1 68 36 37 1 69 36 38 1 70 36 41 1 71 38 39 2 72 38 40 1 73 41 72 1 74 41 73 1 @MOLECULE ZINC13516223 30 32 0 0 0 SMALL USER_CHARGES 1-[(1R,3R,5R,6R,8R)-3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]octan-8-yl]pyrimidine-2,4-dione @ATOM 1 C1 4.2755 7.5764 0.1718 C.2 1 <0> -0.2995 2 C2 3.9654 6.3802 0.7162 C.2 1 <0> 0.1849 3 N1 2.6649 6.0968 1.0335 N.am 1 <0> -0.5212 4 C3 1.6938 7.0027 0.8177 C.2 1 <0> 0.7046 5 O1 0.5455 6.7318 1.1114 O.2 1 <0> -0.5231 6 N2 1.9756 8.2044 0.2808 N.am 1 <0> -0.6603 7 H1 1.2414 8.8656 0.1269 H 1 <0> 0.4380 8 C4 3.2439 8.5202 -0.0504 C.2 1 <0> 0.5538 9 O2 3.4996 9.6071 -0.5366 O.2 1 <0> -0.5216 10 C5 2.3276 4.7971 1.6194 C.3 1 <0> 0.2985 11 H2 1.2843 4.7812 1.9344 H 1 <0> 0.1444 12 C6 2.6009 3.6634 0.6063 C.3 1 <0> 0.0026 13 H3 3.3256 3.9625 -0.1510 H 1 <0> 0.1208 14 C7 3.1415 2.5056 1.4754 C.3 1 <0> 0.0159 15 H4 4.1477 2.2177 1.1709 H 1 <0> 0.1245 16 C8 3.1308 3.0771 2.9106 C.3 1 <0> 0.0828 17 H5 2.2114 2.7959 3.4241 H 1 <0> 0.1072 18 O3 3.1949 4.5096 2.7379 O.3 1 <0> -0.3582 19 C9 4.3491 2.5797 3.6910 C.3 1 <0> 0.0882 20 O4 4.2601 3.0234 5.0465 O.3 1 <0> -0.5651 21 O5 2.2269 1.3941 1.4133 O.3 1 <0> -0.6452 22 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.0756 23 O6 2.2542 1.1542 -1.1480 O.2 1 <0> -1.0365 24 O7 1.3519 3.2679 0.0067 O.3 1 <0> -0.6408 25 H6 5.2973 7.8114 -0.0871 H 1 <0> 0.1739 26 H7 4.7396 5.6491 0.8964 H 1 <0> 0.1790 27 H8 4.3764 1.4903 3.6664 H 1 <0> 0.0766 28 H9 5.2576 2.9762 3.2378 H 1 <0> 0.0596 29 H10 5.0012 2.7440 5.6013 H 1 <0> 0.3819 30 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -1.0412 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 24 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 30 1 @MOLECULE ZINC04099050 66 70 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[(13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.9575 -0.5693 1.1421 C.3 1 <0> -0.1342 2 C2 2.1415 0.9488 1.1924 C.3 1 <0> -0.0597 3 C3 1.5584 1.5200 2.4698 C.3 1 <0> -0.1011 4 C4 0.0766 1.1038 2.5329 C.3 1 <0> -0.1104 5 C5 -0.6717 1.5881 1.2997 C.3 1 <0> -0.0397 6 H1 -0.6386 2.6775 1.2922 H 1 <0> 0.0751 7 C6 -2.1175 1.1849 1.3290 C.ar 1 <0> -0.0778 8 C7 -2.7591 1.1270 2.5589 C.ar 1 <0> -0.1078 9 C8 -4.0884 0.7710 2.6410 C.ar 1 <0> -0.1147 10 C9 -4.7917 0.4696 1.4835 C.ar 1 <0> 0.1199 11 C10 -4.1505 0.5237 0.2582 C.ar 1 <0> -0.1249 12 C11 -2.8096 0.8754 0.1765 C.ar 1 <0> -0.0619 13 C12 -2.1721 0.8846 -1.1878 C.3 1 <0> -0.0783 14 C13 -0.8233 1.5973 -1.1830 C.3 1 <0> -0.1124 15 C14 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0725 16 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0840 17 C15 1.4042 1.6156 -0.0027 C.3 1 <0> -0.0810 18 H3 1.3950 2.6980 0.1258 H 1 <0> 0.0723 19 C16 2.2686 1.2446 -1.2028 C.3 1 <0> -0.1113 20 C17 3.7061 1.1003 -0.6436 C.3 1 <0> -0.1338 21 C18 3.6021 1.3070 0.8924 C.3 1 <0> 0.1047 22 H4 3.8021 2.3454 1.1564 H 1 <0> 0.0638 23 O1 4.4953 0.4305 1.5823 O.3 1 <0> -0.3523 24 C19 5.7843 0.9941 1.8332 C.3 1 <0> 0.2221 25 H5 5.6710 1.9368 2.3685 H 1 <0> 0.0552 26 C20 6.6104 0.0223 2.6799 C.3 1 <0> 0.1035 27 H6 6.6898 -0.9342 2.1633 H 1 <0> 0.0781 28 C21 8.0102 0.6063 2.8937 C.3 1 <0> 0.1253 29 H7 7.9348 1.5383 3.4539 H 1 <0> 0.0679 30 C22 8.6516 0.8788 1.5296 C.3 1 <0> 0.0695 31 H8 8.7722 -0.0604 0.9897 H 1 <0> 0.0665 32 C23 7.7467 1.8175 0.7273 C.3 1 <0> 0.0241 33 H9 7.6593 2.7711 1.2480 H 1 <0> 0.0685 34 O2 6.4519 1.2283 0.5916 O.3 1 <0> -0.3606 35 C24 8.3418 2.0434 -0.6386 C.2 1 <0> 0.4742 36 O3 7.7613 1.6510 -1.6229 O.co2 1 <0> -0.6008 37 O4 9.9291 1.4912 1.7164 O.3 1 <0> -0.5679 38 O5 8.8116 -0.3269 3.6209 O.3 1 <0> -0.5526 39 O6 5.9741 -0.1684 3.9452 O.3 1 <0> -0.5491 40 O7 -6.1040 0.1233 1.5526 O.3 1 <0> -0.7173 41 S1 -7.0614 1.3025 1.4545 S.o2 1 <0> 2.7572 42 O8 -8.3570 0.7994 1.7504 O.2 1 <0> -1.0590 43 O9 -6.4715 2.3667 2.1884 O.2 1 <0> -1.0724 44 H10 2.3679 -0.9542 0.2086 H 1 <0> 0.0571 45 H11 2.4780 -1.0264 1.9836 H 1 <0> 0.0566 46 H12 0.8956 -0.8086 1.1982 H 1 <0> 0.0615 47 H13 2.0921 1.1190 3.3315 H 1 <0> 0.0667 48 H14 1.6379 2.6070 2.4588 H 1 <0> 0.0621 49 H15 0.0111 0.0172 2.5888 H 1 <0> 0.0694 50 H16 -0.3804 1.5371 3.4226 H 1 <0> 0.0651 51 H17 -2.2117 1.3627 3.4596 H 1 <0> 0.1284 52 H18 -4.5800 0.7272 3.6016 H 1 <0> 0.1283 53 H19 -4.6980 0.2898 -0.6428 H 1 <0> 0.1347 54 H20 -2.0139 -0.1431 -1.5146 H 1 <0> 0.0732 55 H21 -2.8398 1.3834 -1.8903 H 1 <0> 0.0771 56 H22 -1.0047 2.6664 -1.0724 H 1 <0> 0.0629 57 H23 -0.2767 1.4102 -2.1073 H 1 <0> 0.0729 58 H24 1.9338 0.3001 -1.6318 H 1 <0> 0.0652 59 H25 2.2327 2.0347 -1.9528 H 1 <0> 0.0632 60 H26 4.0942 0.1054 -0.8617 H 1 <0> 0.0748 61 H27 4.3554 1.8589 -1.0807 H 1 <0> 0.0736 62 H28 10.3932 1.6922 0.8922 H 1 <0> 0.4040 63 H29 9.7130 -0.0216 3.7924 H 1 <0> 0.3844 64 H30 5.0801 -0.5320 3.8850 H 1 <0> 0.3841 65 O10 9.5168 2.6805 -0.7618 O.co2 1 <0> -0.7517 66 O11 -7.0874 1.7410 -0.0028 O.3 1 <0> -1.0921 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 47 1 10 3 48 1 11 4 5 1 12 4 49 1 13 4 50 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 51 1 21 9 10 ar 22 9 52 1 23 10 11 ar 24 10 40 1 25 11 12 ar 26 11 53 1 27 12 13 1 28 13 14 1 29 13 54 1 30 13 55 1 31 14 15 1 32 14 56 1 33 14 57 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 58 1 40 19 59 1 41 20 21 1 42 20 60 1 43 20 61 1 44 21 22 1 45 21 23 1 46 23 24 1 47 24 25 1 48 24 34 1 49 24 26 1 50 26 27 1 51 26 28 1 52 26 39 1 53 28 29 1 54 28 30 1 55 28 38 1 56 30 31 1 57 30 32 1 58 30 37 1 59 32 33 1 60 32 34 1 61 32 35 1 62 35 36 2 63 35 65 1 64 37 62 1 65 38 63 1 66 39 64 1 67 40 41 1 68 41 42 2 69 41 43 2 70 41 66 1 @MOLECULE ZINC04099004 61 65 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -4.2932 0.1831 2.7178 C.3 1 <0> -0.1469 2 C2 -4.7311 -0.2992 1.3334 C.3 1 <0> -0.1249 3 C3 -3.6550 -1.1992 0.7654 C.3 1 <0> -0.0948 4 C4 -2.3293 -0.4146 0.7904 C.3 1 <0> -0.1174 5 C5 -2.4613 0.8875 0.0137 C.3 1 <0> -0.0342 6 H1 -2.6739 0.6395 -1.0262 H 1 <0> 0.0727 7 C6 -1.1858 1.6797 0.0275 C.ar 1 <0> -0.1077 8 C7 0.0179 0.9880 0.0289 C.ar 1 <0> -0.0807 9 C8 1.2179 1.6665 0.0247 C.ar 1 <0> -0.1765 10 C9 1.2219 3.0541 0.0257 C.ar 1 <0> 0.1339 11 C10 0.0220 3.7434 0.0363 C.ar 1 <0> -0.1543 12 C11 -1.1863 3.0590 0.0434 C.ar 1 <0> -0.0448 13 C12 -2.4510 3.8763 0.0704 C.3 1 <0> -0.0771 14 C13 -3.6694 3.0266 -0.2884 C.3 1 <0> -0.1108 15 C14 -3.6190 1.7441 0.5424 C.3 1 <0> -0.0760 16 H2 -3.4650 1.9915 1.5927 H 1 <0> 0.0881 17 C15 -4.8854 0.9259 0.3895 C.3 1 <0> -0.0769 18 H3 -5.0190 0.6087 -0.6447 H 1 <0> 0.0837 19 C16 -6.1663 1.5729 0.9327 C.3 1 <0> -0.1134 20 C17 -7.0654 0.3424 1.2325 C.3 1 <0> -0.1734 21 C18 -6.1283 -0.8452 1.4290 C.2 1 <0> 0.3813 22 O1 -6.4420 -1.9968 1.6127 O.2 1 <0> -0.4411 23 O2 2.3990 3.7332 0.0158 O.3 1 <0> -0.3019 24 C19 3.5972 2.9545 0.0046 C.3 1 <0> 0.2211 25 H4 3.5734 2.2628 -0.8374 H 1 <0> 0.0684 26 C20 4.8076 3.8820 -0.1306 C.3 1 <0> 0.0635 27 H5 4.8095 4.6004 0.6892 H 1 <0> 0.0858 28 C21 6.0900 3.0457 -0.0809 C.3 1 <0> 0.1264 29 H6 6.1118 2.3614 -0.9291 H 1 <0> 0.0715 30 C22 6.1140 2.2446 1.2245 C.3 1 <0> 0.1081 31 H7 6.1428 2.9290 2.0724 H 1 <0> 0.0668 32 C23 4.8531 1.3804 1.3071 C.3 1 <0> 0.0228 33 H8 4.8459 0.6680 0.4822 H 1 <0> 0.0733 34 O3 3.6975 2.2170 1.2245 O.3 1 <0> -0.3577 35 C24 4.8405 0.6337 2.6161 C.2 1 <0> 0.4754 36 O4 3.9846 0.8670 3.4364 O.co2 1 <0> -0.5992 37 O5 7.2705 1.4056 1.2486 O.3 1 <0> -0.5543 38 O6 7.2278 3.9085 -0.1334 O.3 1 <0> -0.5423 39 O7 4.7391 4.5780 -1.3768 O.3 1 <0> -0.5570 40 H9 -5.0094 0.9153 3.0908 H 1 <0> 0.0610 41 H10 -4.2511 -0.6649 3.4015 H 1 <0> 0.0594 42 H11 -3.3072 0.6424 2.6475 H 1 <0> 0.0852 43 H12 -3.5643 -2.0978 1.3758 H 1 <0> 0.0714 44 H13 -3.9047 -1.4725 -0.2598 H 1 <0> 0.0655 45 H14 -2.0636 -0.1912 1.8236 H 1 <0> 0.0742 46 H15 -1.5437 -1.0225 0.3416 H 1 <0> 0.0707 47 H16 0.0142 -0.0920 0.0288 H 1 <0> 0.1249 48 H17 2.1500 1.1210 0.0210 H 1 <0> 0.1306 49 H18 0.0253 4.8234 0.0394 H 1 <0> 0.1256 50 H19 -2.5867 4.2909 1.0693 H 1 <0> 0.0764 51 H20 -2.3633 4.6931 -0.6460 H 1 <0> 0.0740 52 H21 -4.5819 3.5772 -0.0597 H 1 <0> 0.0696 53 H22 -3.6455 2.7792 -1.3497 H 1 <0> 0.0652 54 H23 -5.9601 2.1328 1.8449 H 1 <0> 0.0786 55 H24 -6.6237 2.2160 0.1809 H 1 <0> 0.0777 56 H25 -7.6049 0.5166 2.0563 H 1 <0> 0.0879 57 H26 -7.7348 0.1557 0.3928 H 1 <0> 0.0955 58 H27 7.3476 0.8649 2.0466 H 1 <0> 0.4012 59 H28 7.2766 4.4469 -0.9352 H 1 <0> 0.3794 60 H29 3.9482 5.1250 -1.4788 H 1 <0> 0.3894 61 O8 5.7801 -0.2905 2.8706 O.co2 1 <0> -0.7433 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 47 1 21 9 10 ar 22 9 48 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 49 1 27 12 13 1 28 13 14 1 29 13 50 1 30 13 51 1 31 14 15 1 32 14 52 1 33 14 53 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 54 1 40 19 55 1 41 20 21 1 42 20 56 1 43 20 57 1 44 21 22 2 45 23 24 1 46 24 25 1 47 24 34 1 48 24 26 1 49 26 27 1 50 26 28 1 51 26 39 1 52 28 29 1 53 28 30 1 54 28 38 1 55 30 31 1 56 30 32 1 57 30 37 1 58 32 33 1 59 32 34 1 60 32 35 1 61 35 36 2 62 35 61 1 63 37 58 1 64 38 59 1 65 39 60 1 @MOLECULE ZINC18044615 12 12 0 0 0 SMALL USER_CHARGES 1,3,5-triazinane-2,4,6-trione @ATOM 1 C1 -0.0144 1.2109 0.0087 C.2 1 <0> 0.7071 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5039 3 N1 -1.1906 1.8689 0.0179 N.am 1 <0> -0.6580 4 H1 -2.0240 1.3725 0.0191 H 1 <0> 0.4548 5 C2 -1.2089 3.2165 0.0296 C.2 1 <0> 0.7071 6 O2 -2.2693 3.8097 0.0426 O.2 1 <0> -0.5038 7 N2 -0.0510 3.9062 0.0227 N.am 1 <0> -0.6580 8 H2 -0.0641 4.8761 0.0281 H 1 <0> 0.4548 9 C3 1.1252 3.2483 0.0088 C.2 1 <0> 0.7071 10 O3 2.1692 3.8701 0.0026 O.2 1 <0> -0.5039 11 N3 1.1435 1.9006 0.0013 N.am 1 <0> -0.6580 12 H3 1.9900 1.4271 -0.0090 H 1 <0> 0.4547 @BOND 1 1 11 am 2 1 2 2 3 1 3 am 4 3 4 1 5 3 5 am 6 5 6 2 7 5 7 am 8 7 8 1 9 7 9 am 10 9 10 2 11 9 11 am 12 11 12 1 @MOLECULE ZINC08632662 78 81 0 0 0 SMALL USER_CHARGES 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one @ATOM 1 C1 0.2437 3.0186 -0.0848 C.3 1 <0> -0.1842 2 C2 -0.9074 2.0390 -0.3282 C.3 1 <0> -0.0380 3 C3 -1.5014 1.5968 0.9728 C.3 1 <0> -0.1002 4 C4 -0.7041 0.4693 1.6437 C.3 1 <0> -0.1046 5 C5 0.6552 0.2551 1.0096 C.3 1 <0> -0.0668 6 H1 1.1988 1.1985 1.1211 H 1 <0> 0.0976 7 C6 0.5262 0.0102 -0.4663 C.2 1 <0> -0.0297 8 C7 1.2612 -0.8838 -1.1222 C.2 1 <0> -0.2328 9 C8 2.1233 -1.8028 -0.3641 C.2 1 <0> 0.4011 10 O1 3.1040 -2.3300 -0.8442 O.2 1 <0> -0.4404 11 C9 1.6830 -2.0418 1.0654 C.3 1 <0> -0.1121 12 H2 0.7891 -2.4900 1.0683 H 1 <0> 0.0926 13 C10 1.5682 -0.6917 1.7552 C.3 1 <0> -0.0324 14 C11 1.1480 -0.8560 3.2078 C.3 1 <0> -0.0964 15 C12 2.0091 -1.8570 3.9657 C.3 1 <0> 0.0819 16 H3 1.5147 -2.0665 4.9316 H 1 <0> 0.0499 17 C13 2.1485 -3.1795 3.2217 C.3 1 <0> 0.0754 18 H4 1.1759 -3.6751 3.1772 H 1 <0> 0.0625 19 C14 2.6592 -2.9526 1.7966 C.3 1 <0> -0.0972 20 O2 3.0671 -4.0248 3.9206 O.3 1 <0> -0.5608 21 O3 3.2969 -1.3181 4.2603 O.3 1 <0> -0.5520 22 C15 2.9482 -0.0211 1.7266 C.3 1 <0> -0.1568 23 C16 -0.4751 0.8401 -1.2022 C.3 1 <0> 0.1621 24 C17 -0.0139 1.5518 -2.4798 C.3 1 <0> -0.1401 25 C18 -1.1277 2.6220 -2.6764 C.3 1 <0> -0.1085 26 C19 -1.8456 2.7682 -1.3096 C.3 1 <0> -0.0823 27 H5 -2.8151 2.2842 -1.3220 H 1 <0> 0.0925 28 C20 -1.9601 4.2392 -0.9174 C.3 1 <0> 0.1122 29 C21 -2.9939 4.9265 -1.8117 C.3 1 <0> -0.1559 30 C22 -2.3997 4.3446 0.5443 C.3 1 <0> 0.0692 31 H6 -1.6280 3.9213 1.1872 H 1 <0> 0.1132 32 C23 -2.6157 5.8152 0.9071 C.3 1 <0> -0.1550 33 C24 -2.9337 5.9309 2.3992 C.3 1 <0> -0.1000 34 C25 -3.1497 7.4015 2.7621 C.3 1 <0> 0.1251 35 C26 -3.3442 7.5304 4.2742 C.3 1 <0> -0.1804 36 C27 -1.9284 8.2172 2.3336 C.3 1 <0> -0.1833 37 O4 -4.3106 7.8926 2.0890 O.3 1 <0> -0.5601 38 O5 -3.6203 3.6245 0.7276 O.3 1 <0> -0.5454 39 O6 -0.6911 4.8758 -1.0802 O.3 1 <0> -0.5586 40 O7 -1.6251 0.0186 -1.5174 O.3 1 <0> -0.5413 41 H7 -0.0786 3.7917 0.6128 H 1 <0> 0.0603 42 H8 1.0946 2.4822 0.3351 H 1 <0> 0.0561 43 H9 0.5345 3.4794 -1.0288 H 1 <0> 0.1010 44 H10 -1.5543 2.4534 1.6584 H 1 <0> 0.0673 45 H11 -2.5296 1.2513 0.8026 H 1 <0> 0.0776 46 H12 -1.2818 -0.4598 1.5872 H 1 <0> 0.0639 47 H13 -0.5757 0.7166 2.7053 H 1 <0> 0.0695 48 H14 1.2213 -0.9304 -2.2017 H 1 <0> 0.1366 49 H15 1.2069 0.1188 3.7096 H 1 <0> 0.0832 50 H16 0.1020 -1.1845 3.2467 H 1 <0> 0.0831 51 H17 2.7015 -3.9199 1.2812 H 1 <0> 0.0743 52 H18 3.6585 -2.5325 1.8175 H 1 <0> 0.0864 53 H19 2.8106 -4.2145 4.8334 H 1 <0> 0.3777 54 H20 3.8463 -1.8913 4.8122 H 1 <0> 0.3799 55 H21 2.8903 0.9506 2.2171 H 1 <0> 0.0593 56 H22 3.6686 -0.6498 2.2499 H 1 <0> 0.0843 57 H23 3.2660 0.1123 0.6925 H 1 <0> 0.0468 58 H24 -0.0126 0.8532 -3.3214 H 1 <0> 0.0677 59 H25 0.9635 2.0056 -2.3690 H 1 <0> 0.0821 60 H26 -0.6811 3.5719 -2.9673 H 1 <0> 0.0789 61 H27 -1.8317 2.2908 -3.4383 H 1 <0> 0.0624 62 H28 -3.9517 4.4145 -1.7197 H 1 <0> 0.0666 63 H29 -3.1066 5.9661 -1.5041 H 1 <0> 0.0662 64 H30 -2.6598 4.8887 -2.8486 H 1 <0> 0.0671 65 H31 -1.7115 6.3812 0.6834 H 1 <0> 0.0747 66 H32 -3.4473 6.2143 0.3264 H 1 <0> 0.0800 67 H33 -3.8380 5.3648 2.6230 H 1 <0> 0.0771 68 H34 -2.1022 5.5317 2.9800 H 1 <0> 0.0709 69 H35 -2.4587 7.1558 4.7877 H 1 <0> 0.0651 70 H36 -3.4981 8.5781 4.5327 H 1 <0> 0.0580 71 H37 -4.2143 6.9492 4.5795 H 1 <0> 0.0640 72 H38 -1.7898 8.1254 1.2563 H 1 <0> 0.0679 73 H39 -2.0822 9.2649 2.5921 H 1 <0> 0.0568 74 H40 -1.0428 7.8426 2.8470 H 1 <0> 0.0649 75 H41 -4.5087 8.8210 2.2730 H 1 <0> 0.3754 76 H42 -4.3529 3.9476 0.1853 H 1 <0> 0.3737 77 H43 -0.1772 4.9430 -0.2638 H 1 <0> 0.3779 78 H44 -1.4470 -0.6745 -2.1678 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 23 1 6 2 26 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 13 1 16 5 7 1 17 7 8 2 18 7 23 1 19 8 9 1 20 8 48 1 21 9 10 2 22 9 11 1 23 11 12 1 24 11 19 1 25 11 13 1 26 13 14 1 27 13 22 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 15 17 1 33 15 21 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 20 53 1 40 21 54 1 41 22 55 1 42 22 56 1 43 22 57 1 44 23 24 1 45 23 40 1 46 24 25 1 47 24 58 1 48 24 59 1 49 25 26 1 50 25 60 1 51 25 61 1 52 26 27 1 53 26 28 1 54 28 29 1 55 28 30 1 56 28 39 1 57 29 62 1 58 29 63 1 59 29 64 1 60 30 31 1 61 30 32 1 62 30 38 1 63 32 33 1 64 32 65 1 65 32 66 1 66 33 34 1 67 33 67 1 68 33 68 1 69 34 35 1 70 34 36 1 71 34 37 1 72 35 69 1 73 35 70 1 74 35 71 1 75 36 72 1 76 36 73 1 77 36 74 1 78 37 75 1 79 38 76 1 80 39 77 1 81 40 78 1 @MOLECULE ZINC26379237 15 15 0 0 0 SMALL USER_CHARGES 4,5-dihydro-3H-pyrrole-2-carboxylic acid @ATOM 1 C1 -3.6343 2.3899 0.4453 C.3 1 <0> -0.1476 2 C2 -2.6631 1.2609 0.0156 C.3 1 <0> -0.1398 3 C3 -1.3081 1.9333 0.0188 C.2 1 <0> 0.3030 4 N1 -1.4228 3.2018 0.0257 N.pl3 1 <0> -0.5154 5 C4 -2.8230 3.6405 0.0324 C.3 1 <0> 0.0313 6 C5 -0.0144 1.2096 0.0087 C.2 1 <0> 0.4688 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5433 8 O2 1.1425 1.8987 0.0013 O.co2 1 <0> -0.6864 9 H1 -3.8262 2.4184 1.5281 H 1 <0> 0.0998 10 H2 -4.5915 2.3784 -0.0966 H 1 <0> 0.1162 11 H3 -2.7198 0.4337 0.7384 H 1 <0> 0.1385 12 H4 -2.9447 0.8952 -0.9829 H 1 <0> 0.1404 13 H5 -3.1476 3.9757 -0.9637 H 1 <0> 0.1232 14 H6 -2.9922 4.4451 0.7631 H 1 <0> 0.1242 15 H7 -0.5236 3.8354 0.0261 H 1 <0> 0.4870 @BOND 1 1 5 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 6 1 10 4 5 1 11 4 15 1 12 5 13 1 13 5 14 1 14 6 7 2 15 6 8 1 @MOLECULE ZINC01667941 22 23 0 0 0 SMALL USER_CHARGES (5S)-5-(4-hydroxyphenyl)imidazolidine-2,4-dione @ATOM 1 C1 0.4029 3.7009 2.4504 C.ar 1 <0> -0.0804 2 C2 0.8373 4.3524 3.5885 C.ar 1 <0> -0.1440 3 C3 1.9326 5.2016 3.5248 C.ar 1 <0> 0.1219 4 C4 2.5923 5.3897 2.3189 C.ar 1 <0> -0.1435 5 C5 2.1573 4.7315 1.1849 C.ar 1 <0> -0.0722 6 C6 1.0655 3.8857 1.2511 C.ar 1 <0> -0.1181 7 C7 0.5932 3.1689 0.0125 C.3 1 <0> 0.1397 8 H1 0.9184 3.6960 -0.8844 H 1 <0> 0.1398 9 C8 1.0934 1.7380 0.0010 C.2 1 <0> 0.5317 10 O1 2.2471 1.3657 -0.0120 O.2 1 <0> -0.4541 11 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6796 12 C9 -1.1280 1.7023 0.0162 C.2 1 <0> 0.7041 13 O2 -2.2482 1.2307 0.0191 O.2 1 <0> -0.5370 14 N2 -0.8726 3.0231 0.0252 N.am 1 <0> -0.7191 15 O3 2.3588 5.8477 4.6418 O.3 1 <0> -0.4980 16 H2 -0.4526 3.0434 2.4985 H 1 <0> 0.1267 17 H3 0.3221 4.2043 4.5260 H 1 <0> 0.1341 18 H4 3.4449 6.0506 2.2667 H 1 <0> 0.1364 19 H5 2.6708 4.8773 0.2461 H 1 <0> 0.1359 20 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.4359 21 H7 -1.5263 3.7397 0.0342 H 1 <0> 0.4445 22 H8 1.9466 6.7118 4.7778 H 1 <0> 0.3955 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 7 14 1 15 7 9 1 16 9 10 2 17 9 11 am 18 11 12 am 19 11 20 1 20 12 13 2 21 12 14 am 22 14 21 1 23 15 22 1 @MOLECULE ZINC08632665 78 81 0 0 0 SMALL USER_CHARGES 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one @ATOM 1 C1 0.1025 0.3815 9.5707 C.3 1 <0> -0.1359 2 C2 0.3200 1.5644 8.5897 C.3 1 <0> -0.0236 3 C3 -0.8057 2.5421 8.8322 C.3 1 <0> -0.1164 4 C4 -0.5664 3.8966 8.1705 C.3 1 <0> -0.2092 5 C5 0.6595 4.5339 8.8328 C.3 1 <0> -0.0484 6 H1 0.4594 4.5915 9.9088 H 1 <0> 0.0795 7 C6 1.8364 3.6271 8.6433 C.2 1 <0> -0.0286 8 C7 3.0459 4.0911 8.3024 C.2 1 <0> -0.2421 9 C8 3.2353 5.5210 8.0254 C.2 1 <0> 0.4000 10 O1 4.1079 5.9375 7.2921 O.2 1 <0> -0.4437 11 C9 2.2527 6.4484 8.7116 C.3 1 <0> -0.1164 12 H2 2.3824 6.3977 9.7019 H 1 <0> 0.0909 13 C10 0.8548 5.9601 8.3406 C.3 1 <0> -0.0294 14 C11 -0.2073 6.8778 8.9352 C.3 1 <0> -0.0979 15 C12 0.0397 8.3481 8.6402 C.3 1 <0> 0.0841 16 H3 -0.6597 8.9400 9.2578 H 1 <0> 0.0481 17 C13 1.4581 8.7825 8.9931 C.3 1 <0> 0.0744 18 H4 1.6036 8.7042 10.0730 H 1 <0> 0.0607 19 C14 2.4765 7.8895 8.2801 C.3 1 <0> -0.0958 20 O2 1.6592 10.1379 8.5917 O.3 1 <0> -0.5597 21 O3 -0.2334 8.6616 7.2758 O.3 1 <0> -0.5507 22 C15 0.7226 5.9732 6.8177 C.3 1 <0> -0.1502 23 C16 1.7134 2.1371 8.8958 C.3 1 <0> 0.1734 24 C17 2.6364 1.4139 7.8737 C.3 1 <0> -0.1620 25 C18 1.7491 1.3228 6.6094 C.3 1 <0> -0.1152 26 C19 0.3589 0.9657 7.1832 C.3 1 <0> -0.1004 27 H5 0.3005 -0.1341 7.2612 H 1 <0> 0.0927 28 C20 -0.7487 1.4463 6.2604 C.3 1 <0> 0.0860 29 C21 -0.2406 1.4586 4.8172 C.3 1 <0> -0.1542 30 C22 -1.9490 0.5039 6.3705 C.3 1 <0> 0.0835 31 H6 -2.3214 0.5081 7.3949 H 1 <0> 0.0942 32 C23 -3.0552 0.9743 5.4239 C.3 1 <0> -0.1490 33 C24 -4.3002 0.1079 5.6239 C.3 1 <0> -0.1407 34 C25 -5.4064 0.5782 4.6773 C.3 1 <0> 0.1253 35 C26 -6.6514 -0.2882 4.8773 C.3 1 <0> -0.1802 36 C27 -4.9259 0.4543 3.2300 C.3 1 <0> -0.1420 37 O4 -5.7254 1.9426 4.9581 O.3 1 <0> -0.5585 38 O5 -1.5488 -0.8209 6.0144 O.3 1 <0> -0.5524 39 O6 -1.1435 2.7668 6.6376 O.3 1 <0> -0.5302 40 O7 2.1022 1.8158 10.2490 O.3 1 <0> -0.5423 41 H7 0.9247 -0.3273 9.4732 H 1 <0> 0.0566 42 H8 0.0673 0.7588 10.5927 H 1 <0> 0.0624 43 H9 -0.8374 -0.1177 9.3352 H 1 <0> 0.0497 44 H10 -0.8915 2.7052 9.9175 H 1 <0> 0.0581 45 H11 -1.7562 2.1284 8.5065 H 1 <0> 0.0672 46 H12 -1.4361 4.5317 8.3326 H 1 <0> 0.0646 47 H13 -0.3813 3.7542 7.1100 H 1 <0> 0.2114 48 H14 3.8989 3.4358 8.2611 H 1 <0> 0.1374 49 H15 -0.2485 6.7275 10.0213 H 1 <0> 0.0768 50 H16 -1.1872 6.5839 8.5303 H 1 <0> 0.0841 51 H17 3.4853 8.2029 8.5822 H 1 <0> 0.0722 52 H18 2.3894 8.0150 7.2083 H 1 <0> 0.0870 53 H19 1.0488 10.7647 9.0035 H 1 <0> 0.3776 54 H20 -0.1654 9.6035 7.0674 H 1 <0> 0.3796 55 H21 1.4738 5.3143 6.3822 H 1 <0> 0.0455 56 H22 -0.2718 5.6266 6.5364 H 1 <0> 0.0689 57 H23 0.8716 6.9880 6.4488 H 1 <0> 0.0777 58 H24 2.8633 0.4047 8.2380 H 1 <0> 0.0759 59 H25 3.5477 1.9488 7.6711 H 1 <0> 0.0806 60 H26 2.1089 0.5391 5.9549 H 1 <0> 0.0706 61 H27 1.7151 2.2805 6.0972 H 1 <0> 0.0765 62 H28 -1.0640 1.6977 4.1442 H 1 <0> 0.0659 63 H29 0.5427 2.2095 4.7142 H 1 <0> 0.0728 64 H30 0.1614 0.4772 4.5652 H 1 <0> 0.0656 65 H31 -2.7129 0.8860 4.3928 H 1 <0> 0.0742 66 H32 -3.2985 2.0150 5.6381 H 1 <0> 0.0839 67 H33 -4.6425 0.1962 6.6550 H 1 <0> 0.0614 68 H34 -4.0569 -0.9328 5.4097 H 1 <0> 0.0769 69 H35 -6.9937 -0.1999 5.9084 H 1 <0> 0.0572 70 H36 -6.4081 -1.3289 4.6631 H 1 <0> 0.0656 71 H37 -7.4394 0.0469 4.2029 H 1 <0> 0.0637 72 H38 -5.7139 0.7894 2.5556 H 1 <0> 0.0613 73 H39 -4.0389 1.0716 3.0875 H 1 <0> 0.0649 74 H40 -4.6826 -0.5864 3.0158 H 1 <0> 0.0688 75 H41 -6.0377 2.0958 5.8604 H 1 <0> 0.3736 76 H42 -1.2060 -0.8995 5.1136 H 1 <0> 0.3737 77 H43 -1.6905 2.8012 7.4344 H 1 <0> 0.3968 78 H44 3.0011 2.0909 10.4759 H 1 <0> 0.3757 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 23 1 6 2 26 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 13 1 16 5 7 1 17 7 8 2 18 7 23 1 19 8 9 1 20 8 48 1 21 9 10 2 22 9 11 1 23 11 12 1 24 11 19 1 25 11 13 1 26 13 14 1 27 13 22 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 15 17 1 33 15 21 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 20 53 1 40 21 54 1 41 22 55 1 42 22 56 1 43 22 57 1 44 23 24 1 45 23 40 1 46 24 25 1 47 24 58 1 48 24 59 1 49 25 26 1 50 25 60 1 51 25 61 1 52 26 27 1 53 26 28 1 54 28 29 1 55 28 30 1 56 28 39 1 57 29 62 1 58 29 63 1 59 29 64 1 60 30 31 1 61 30 32 1 62 30 38 1 63 32 33 1 64 32 65 1 65 32 66 1 66 33 34 1 67 33 67 1 68 33 68 1 69 34 35 1 70 34 36 1 71 34 37 1 72 35 69 1 73 35 70 1 74 35 71 1 75 36 72 1 76 36 73 1 77 36 74 1 78 37 75 1 79 38 76 1 80 39 77 1 81 40 78 1 @MOLECULE ZINC03869425 39 41 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate @ATOM 1 C1 -1.9224 3.6321 3.2155 C.ar 1 <0> 0.3302 2 N1 -3.1168 4.0069 2.7944 N.ar 1 <0> -0.5820 3 C2 -3.3601 4.2059 1.5033 C.ar 1 <0> 0.4398 4 C3 -2.3134 4.0084 0.5864 C.ar 1 <0> -0.0621 5 C4 -1.0617 3.6099 1.0845 C.ar 1 <0> 0.3032 6 N2 -0.9133 3.4353 2.3938 N.ar 1 <0> -0.5322 7 N3 -0.2399 3.4922 -0.0077 N.pl3 1 <0> -0.4626 8 C5 -0.9754 3.8147 -1.1091 C.2 1 <0> 0.2886 9 N4 -2.1932 4.1115 -0.7590 N.2 1 <0> -0.4643 10 C6 1.1711 3.0984 0.0075 C.3 1 <0> 0.3017 11 H1 1.6586 3.5013 0.8953 H 1 <0> 0.1407 12 C7 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0401 13 H2 1.8704 1.2178 0.8518 H 1 <0> 0.0946 14 C8 2.0203 1.2444 -1.3274 C.3 1 <0> 0.0476 15 H3 1.5853 0.3711 -1.8134 H 1 <0> 0.0940 16 C9 1.7597 2.5268 -2.1580 C.3 1 <0> 0.0742 17 H4 0.7721 2.4922 -2.6178 H 1 <0> 0.0994 18 O1 1.8267 3.5833 -1.1762 O.3 1 <0> -0.3217 19 C10 2.8420 2.7119 -3.2234 C.3 1 <0> 0.1459 20 O2 2.5679 3.8923 -3.9808 O.3 1 <0> -0.7573 21 P1 3.5044 4.3956 -5.1899 P.3 1 <0> 2.1896 22 O3 4.8963 4.5405 -4.7084 O.2 1 <0> -1.0443 23 O4 2.9712 5.8170 -5.7258 O.3 1 <0> -1.0828 24 S1 3.7868 6.3905 -6.8758 S.o2 1 <0> 2.7743 25 O5 3.3200 7.7166 -7.0830 O.2 1 <0> -1.0909 26 O6 5.1483 6.0976 -6.5937 O.2 1 <0> -1.0529 27 O7 3.4192 1.0573 -1.1036 O.3 1 <0> -0.5321 28 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5412 29 N5 -4.6150 4.5981 1.0715 N.pl3 1 <0> -0.7454 30 H5 -1.7681 3.4815 4.2738 H 1 <0> 0.1996 31 H6 -0.6032 3.8205 -2.1230 H 1 <0> 0.2242 32 H7 3.8146 2.8077 -2.7406 H 1 <0> 0.0761 33 H8 2.8497 1.8477 -3.8876 H 1 <0> 0.0728 34 H9 3.6281 0.3193 -0.5146 H 1 <0> 0.3776 35 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3837 36 H11 -4.5458 5.4780 0.6015 H 1 <0> 0.3680 37 H12 -5.3294 4.7312 1.7141 H 1 <0> 0.3675 38 O9 3.4599 3.3197 -6.3868 O.3 1 <0> -1.0739 39 O10 3.4215 5.6007 -8.1244 O.3 1 <0> -1.0878 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 38 1 34 23 24 1 35 24 25 2 36 24 26 2 37 24 39 1 38 27 34 1 39 28 35 1 40 29 36 1 41 29 37 1 @MOLECULE ZINC08632667 78 81 0 0 0 SMALL USER_CHARGES 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one @ATOM 1 C1 -1.6836 5.9560 2.2165 C.3 1 <0> -0.1837 2 C2 -2.8479 5.1400 2.7817 C.3 1 <0> -0.0368 3 C3 -3.9648 6.0833 3.1675 C.3 1 <0> -0.1097 4 C4 -3.3430 7.2041 4.0155 C.3 1 <0> -0.1171 5 C5 -2.6386 6.6644 5.2597 C.3 1 <0> -0.0463 6 H1 -3.4097 6.3160 5.9469 H 1 <0> 0.0881 7 C6 -1.7709 5.4752 4.9421 C.2 1 <0> -0.0349 8 C7 -0.5274 5.3251 5.3839 C.2 1 <0> -0.2321 9 C8 0.0760 6.3523 6.2423 C.2 1 <0> 0.3969 10 O1 1.2784 6.4638 6.3599 O.2 1 <0> -0.4443 11 C9 -0.8879 7.2651 6.9734 C.3 1 <0> -0.1132 12 H2 -1.3533 6.7504 7.6934 H 1 <0> 0.0946 13 C10 -1.8900 7.7916 5.9474 C.3 1 <0> -0.0381 14 C11 -2.8724 8.7418 6.6344 C.3 1 <0> -0.1026 15 C12 -2.1223 9.9040 7.2582 C.3 1 <0> 0.0768 16 H3 -2.8279 10.5715 7.7529 H 1 <0> 0.0592 17 C13 -1.1142 9.3788 8.2820 C.3 1 <0> 0.0738 18 H4 -1.6425 8.8369 9.0664 H 1 <0> 0.0625 19 C14 -0.1245 8.4384 7.5903 C.3 1 <0> -0.0998 20 O2 -0.4042 10.4773 8.8576 O.3 1 <0> -0.5617 21 O3 -1.4304 10.6186 6.2323 O.3 1 <0> -0.5453 22 C15 -1.1299 8.5918 4.8878 C.3 1 <0> -0.1537 23 C16 -2.3916 4.4146 4.0787 C.3 1 <0> 0.1533 24 C17 -1.4468 3.3529 3.5117 C.3 1 <0> -0.1439 25 C18 -2.2157 2.8437 2.2596 C.3 1 <0> -0.1059 26 C19 -3.1697 3.9916 1.8376 C.3 1 <0> -0.0804 27 H5 -4.2085 3.6829 1.9547 H 1 <0> 0.0896 28 C20 -2.8984 4.4025 0.3890 C.3 1 <0> 0.1142 29 C21 -3.2867 3.2566 -0.5475 C.3 1 <0> -0.1556 30 C22 -3.7260 5.6432 0.0473 C.3 1 <0> 0.0682 31 H6 -3.5222 6.4279 0.7758 H 1 <0> 0.1136 32 C23 -3.3518 6.1365 -1.3518 C.3 1 <0> -0.1533 33 C24 -4.0865 7.4463 -1.6442 C.3 1 <0> -0.1403 34 C25 -3.7123 7.9395 -3.0434 C.3 1 <0> 0.1253 35 C26 -4.1134 6.8875 -4.0793 C.3 1 <0> -0.1423 36 C27 -4.4470 9.2493 -3.3358 C.3 1 <0> -0.1800 37 O4 -2.3019 8.1596 -3.1094 O.3 1 <0> -0.5590 38 O5 -5.1159 5.3124 0.0798 O.3 1 <0> -0.5485 39 O6 -1.5094 4.6979 0.2298 O.3 1 <0> -0.5586 40 O7 -3.5040 3.7995 4.7315 O.3 1 <0> -0.5350 41 H7 -2.0140 6.4926 1.3271 H 1 <0> 0.0609 42 H8 -1.3429 6.6703 2.9661 H 1 <0> 0.0670 43 H9 -0.8646 5.2866 1.9537 H 1 <0> 0.0896 44 H10 -4.4202 6.5052 2.2716 H 1 <0> 0.0754 45 H11 -4.7164 5.5499 3.7494 H 1 <0> 0.0786 46 H12 -2.6199 7.7478 3.4075 H 1 <0> 0.0772 47 H13 -4.1303 7.8915 4.3249 H 1 <0> 0.0678 48 H14 0.0399 4.4472 5.1121 H 1 <0> 0.1378 49 H15 -3.5874 9.1173 5.9024 H 1 <0> 0.0835 50 H16 -3.4042 8.2080 7.4220 H 1 <0> 0.0772 51 H17 0.5916 8.0625 8.3210 H 1 <0> 0.0767 52 H18 0.4055 8.9798 6.8067 H 1 <0> 0.0888 53 H19 -0.9697 11.1154 9.3138 H 1 <0> 0.3789 54 H20 -0.9273 11.3793 6.5537 H 1 <0> 0.3742 55 H21 -1.8368 9.1705 4.2932 H 1 <0> 0.0646 56 H22 -0.4280 9.2672 5.3767 H 1 <0> 0.0928 57 H23 -0.5836 7.9077 4.2385 H 1 <0> 0.0413 58 H24 -1.2983 2.5454 4.2286 H 1 <0> 0.0699 59 H25 -0.4935 3.7971 3.2254 H 1 <0> 0.0829 60 H26 -2.7905 1.9522 2.5102 H 1 <0> 0.0626 61 H27 -1.5158 2.6231 1.4536 H 1 <0> 0.0766 62 H28 -3.0197 3.5179 -1.5715 H 1 <0> 0.0641 63 H29 -2.7559 2.3512 -0.2533 H 1 <0> 0.0684 64 H30 -4.3612 3.0845 -0.4849 H 1 <0> 0.0680 65 H31 -3.6376 5.3870 -2.0898 H 1 <0> 0.0742 66 H32 -2.2760 6.3043 -1.4022 H 1 <0> 0.0809 67 H33 -5.1624 7.2784 -1.5938 H 1 <0> 0.0780 68 H34 -3.8008 8.1958 -0.9062 H 1 <0> 0.0629 69 H35 -5.1893 6.7197 -4.0289 H 1 <0> 0.0692 70 H36 -3.8468 7.2389 -5.0760 H 1 <0> 0.0617 71 H37 -3.5900 5.9544 -3.8709 H 1 <0> 0.0645 72 H38 -4.1613 9.9988 -2.5978 H 1 <0> 0.0577 73 H39 -4.1804 9.6008 -4.3325 H 1 <0> 0.0640 74 H40 -5.5229 9.0815 -3.2854 H 1 <0> 0.0658 75 H41 -1.9763 8.8163 -2.4787 H 1 <0> 0.3742 76 H42 -5.3870 4.6853 -0.6044 H 1 <0> 0.3728 77 H43 -1.2952 5.6374 0.3109 H 1 <0> 0.3781 78 H44 -3.2602 3.2438 5.4843 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 23 1 6 2 26 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 13 1 16 5 7 1 17 7 8 2 18 7 23 1 19 8 9 1 20 8 48 1 21 9 10 2 22 9 11 1 23 11 12 1 24 11 19 1 25 11 13 1 26 13 14 1 27 13 22 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 15 17 1 33 15 21 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 20 53 1 40 21 54 1 41 22 55 1 42 22 56 1 43 22 57 1 44 23 24 1 45 23 40 1 46 24 25 1 47 24 58 1 48 24 59 1 49 25 26 1 50 25 60 1 51 25 61 1 52 26 27 1 53 26 28 1 54 28 29 1 55 28 30 1 56 28 39 1 57 29 62 1 58 29 63 1 59 29 64 1 60 30 31 1 61 30 32 1 62 30 38 1 63 32 33 1 64 32 65 1 65 32 66 1 66 33 34 1 67 33 67 1 68 33 68 1 69 34 35 1 70 34 36 1 71 34 37 1 72 35 69 1 73 35 70 1 74 35 71 1 75 36 72 1 76 36 73 1 77 36 74 1 78 37 75 1 79 38 76 1 80 39 77 1 81 40 78 1 @MOLECULE ZINC02509772 36 36 0 0 0 SMALL USER_CHARGES 1-(3-chlorophenyl)-2-(2-hydroxy-1,1-dimethyl-ethyl)amino-propan-1-one @ATOM 1 C1 3.0204 -0.6411 -0.6890 C.3 1 <0> -0.1830 2 C2 1.9450 0.2341 -1.3359 C.3 1 <0> -0.0071 3 H1 1.8741 1.0981 -0.8374 H 1 <0> 0.1470 4 C3 2.3156 0.5070 -2.7709 C.2 1 <0> 0.3982 5 O1 1.7348 -0.0677 -3.6668 O.2 1 <0> -0.4252 6 C4 3.3824 1.4710 -3.0848 C.ar 1 <0> -0.1743 7 C5 4.0507 2.1401 -2.0542 C.ar 1 <0> -0.0730 8 C6 5.0524 3.0382 -2.3555 C.ar 1 <0> -0.1104 9 C7 5.3909 3.2865 -3.6743 C.ar 1 <0> -0.0558 10 C8 4.7307 2.6323 -4.7011 C.ar 1 <0> -0.0468 11 C9 3.7290 1.7268 -4.4150 C.ar 1 <0> -0.0380 12 Cl1 5.1636 2.9523 -6.3515 Cl 1 <0> -0.0368 13 C10 -0.2777 0.2159 -0.3756 C.3 1 <0> 0.0556 14 C11 0.3588 0.3279 1.0112 C.3 1 <0> -0.1705 15 C12 -1.5748 -0.5896 -0.2779 C.3 1 <0> -0.1719 16 C13 -0.5858 1.6161 -0.9099 C.3 1 <0> 0.0650 17 O2 -1.4676 2.2869 -0.0073 O.3 1 <0> -0.5495 18 H2 3.9743 -0.1139 -0.7023 H 1 <0> 0.1172 19 H3 2.7400 -0.8591 0.3415 H 1 <0> 0.1035 20 H4 3.1130 -1.5738 -1.2454 H 1 <0> 0.0952 21 H5 3.7849 1.9510 -1.0246 H 1 <0> 0.1382 22 H6 5.5718 3.5523 -1.5603 H 1 <0> 0.1504 23 H7 6.1737 3.9943 -3.9039 H 1 <0> 0.1504 24 H8 3.2142 1.2176 -5.2163 H 1 <0> 0.1510 25 H9 0.6825 -0.6586 1.3432 H 1 <0> 0.0837 26 H10 1.2190 0.9956 0.9634 H 1 <0> 0.0793 27 H11 -0.3718 0.7265 1.7152 H 1 <0> 0.1156 28 H12 -2.2939 -0.0473 0.3360 H 1 <0> 0.1172 29 H13 -1.9872 -0.7367 -1.2761 H 1 <0> 0.0809 30 H14 -1.3674 -1.5587 0.1759 H 1 <0> 0.0858 31 H15 0.3410 2.1825 -1.0006 H 1 <0> 0.0635 32 H16 -1.0597 1.5355 -1.8882 H 1 <0> 0.0703 33 H17 -1.7063 3.1824 -0.2834 H 1 <0> 0.4064 34 N1 0.6503 -0.4715 -1.2935 N.4 1 <0> -0.5080 35 H18 0.7993 -1.4334 -0.9668 H 1 <0> 0.4415 36 H19 0.2432 -0.4893 -2.2359 H 1 <0> 0.4345 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 34 1 8 4 5 2 9 4 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 12 1 20 11 24 1 21 13 14 1 22 13 15 1 23 13 16 1 24 13 34 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 17 1 32 16 31 1 33 16 32 1 34 17 33 1 35 34 35 1 36 34 36 1 @MOLECULE ZINC12495255 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4354 -1.2374 -2.2145 C.3 1 <0> -0.1456 2 C2 0.7466 -1.4502 -0.8650 C.3 1 <0> 0.0906 3 H1 1.2894 -2.2036 -0.2942 H 1 <0> 0.0661 4 C3 -0.6922 -1.9205 -1.0940 C.3 1 <0> 0.0231 5 N1 -1.3725 -2.0491 0.2029 N.3 1 <0> -0.5349 6 C4 -1.3697 -0.7669 0.9220 C.3 1 <0> 0.0239 7 C5 0.0759 -0.3081 1.1307 C.3 1 <0> 0.0906 8 H2 0.5989 -1.0280 1.7603 H 1 <0> 0.0663 9 O1 0.7312 -0.2191 -0.1373 O.3 1 <0> -0.3800 10 C6 0.0838 1.0637 1.8083 C.3 1 <0> -0.1455 11 C7 -2.7414 -2.5537 0.0316 C.3 1 <0> 0.0587 12 C8 -2.6989 -4.0553 -0.2587 C.3 1 <0> -0.0772 13 H3 -2.0727 -4.2390 -1.1318 H 1 <0> 0.0702 14 C9 -2.1180 -4.7921 0.9498 C.3 1 <0> -0.1396 15 C10 -4.1164 -4.5622 -0.5321 C.3 1 <0> -0.0772 16 C11 -4.0617 -6.0125 -0.9379 C.ar 1 <0> -0.0811 17 C12 -3.9259 -6.3526 -2.2709 C.ar 1 <0> -0.1158 18 C13 -3.8757 -7.6829 -2.6432 C.ar 1 <0> -0.1135 19 C14 -3.9608 -8.6732 -1.6824 C.ar 1 <0> -0.0728 20 C15 -4.0958 -8.3331 -0.3494 C.ar 1 <0> -0.1199 21 C16 -4.1416 -7.0027 0.0233 C.ar 1 <0> -0.1112 22 C17 -3.9071 -10.1235 -2.0884 C.3 1 <0> -0.0306 23 C18 -2.5796 -10.4066 -2.7944 C.3 1 <0> -0.1388 24 C19 -4.0213 -11.0060 -0.8438 C.3 1 <0> -0.1449 25 C20 -5.0660 -10.4302 -3.0391 C.3 1 <0> -0.1389 26 H4 2.4592 -0.9011 -2.0509 H 1 <0> 0.0670 27 H5 1.4455 -2.1756 -2.7693 H 1 <0> 0.0725 28 H6 0.8922 -0.4839 -2.7849 H 1 <0> 0.0623 29 H7 -1.2193 -1.1927 -1.7109 H 1 <0> 0.0422 30 H8 -0.6834 -2.8871 -1.5978 H 1 <0> 0.0861 31 H9 -1.9076 -0.0205 0.3374 H 1 <0> 0.0422 32 H10 -1.8555 -0.8913 1.8898 H 1 <0> 0.0854 33 H11 -0.4183 0.9952 2.7734 H 1 <0> 0.0728 34 H12 1.1132 1.3897 1.9566 H 1 <0> 0.0670 35 H13 -0.4380 1.7834 1.1776 H 1 <0> 0.0623 36 H14 -3.3110 -2.3760 0.9438 H 1 <0> 0.0752 37 H15 -3.2179 -2.0360 -0.8009 H 1 <0> 0.0372 38 H16 -1.9863 -5.8459 0.7040 H 1 <0> 0.0522 39 H17 -1.1536 -4.3569 1.2116 H 1 <0> 0.0659 40 H18 -2.8002 -4.6986 1.7947 H 1 <0> 0.0482 41 H19 -4.7192 -4.4599 0.3703 H 1 <0> 0.0722 42 H20 -4.5630 -3.9766 -1.3357 H 1 <0> 0.0693 43 H21 -3.8593 -5.5789 -3.0215 H 1 <0> 0.1178 44 H22 -3.7703 -7.9486 -3.6847 H 1 <0> 0.1186 45 H23 -4.1626 -9.1068 0.4012 H 1 <0> 0.1248 46 H24 -4.2433 -6.7370 1.0652 H 1 <0> 0.1195 47 H25 -1.7540 -10.1881 -2.1171 H 1 <0> 0.0561 48 H26 -2.5408 -11.4556 -3.0880 H 1 <0> 0.0586 49 H27 -2.4983 -9.7779 -3.6810 H 1 <0> 0.0564 50 H28 -4.9670 -10.8043 -0.3408 H 1 <0> 0.0584 51 H29 -3.9824 -12.0550 -1.1374 H 1 <0> 0.0584 52 H30 -3.1957 -10.7875 -0.1665 H 1 <0> 0.0585 53 H31 -4.9846 -9.8015 -3.9258 H 1 <0> 0.0564 54 H32 -5.0271 -11.4792 -3.3327 H 1 <0> 0.0586 55 H33 -6.0117 -10.2285 -2.5362 H 1 <0> 0.0560 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 5 11 1 13 6 7 1 14 6 31 1 15 6 32 1 16 7 8 1 17 7 9 1 18 7 10 1 19 10 33 1 20 10 34 1 21 10 35 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 14 1 27 12 15 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 21 ar 35 16 17 ar 36 17 18 ar 37 17 43 1 38 18 19 ar 39 18 44 1 40 19 20 ar 41 19 22 1 42 20 21 ar 43 20 45 1 44 21 46 1 45 22 23 1 46 22 24 1 47 22 25 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @MOLECULE ZINC00153654 27 27 0 0 0 SMALL USER_CHARGES (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid @ATOM 1 C1 -1.1365 -4.8533 -0.0132 C.3 1 <0> 0.0247 2 O1 -2.4170 -4.2192 0.0030 O.3 1 <0> -0.3075 3 C2 -2.4325 -2.8593 0.0104 C.ar 1 <0> 0.1413 4 C3 -1.2435 -2.1556 0.0024 C.ar 1 <0> -0.2257 5 C4 -1.2604 -0.7561 0.0100 C.ar 1 <0> 0.0371 6 C5 -2.4828 -0.0746 0.0312 C.ar 1 <0> -0.2302 7 C6 -3.6679 -0.7850 0.0348 C.ar 1 <0> 0.1443 8 C7 -3.6470 -2.1777 0.0266 C.ar 1 <0> 0.0242 9 O2 -4.8146 -2.8732 0.0349 O.3 1 <0> -0.4739 10 O3 -4.8561 -0.1237 0.0510 O.3 1 <0> -0.3073 11 C8 -4.8038 1.3043 0.0586 C.3 1 <0> 0.0228 12 C9 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1218 13 C10 -0.0162 1.3468 0.0094 C.2 1 <0> -0.1265 14 C11 1.2018 2.0723 0.0017 C.2 1 <0> 0.4677 15 O4 2.2634 1.4785 -0.0116 O.co2 1 <0> -0.6338 16 H1 -0.5740 -4.5588 0.8728 H 1 <0> 0.0576 17 H2 -1.2669 -5.9354 -0.0177 H 1 <0> 0.0993 18 H3 -0.5917 -4.5493 -0.9070 H 1 <0> 0.0580 19 H4 -0.3021 -2.6849 -0.0102 H 1 <0> 0.1369 20 H5 -2.4997 1.0052 0.0413 H 1 <0> 0.1404 21 H6 -5.1434 -3.0792 0.9207 H 1 <0> 0.3756 22 H7 -5.8174 1.7050 0.0716 H 1 <0> 0.1008 23 H8 -4.2676 1.6435 0.9449 H 1 <0> 0.0590 24 H9 -4.2864 1.6537 -0.8349 H 1 <0> 0.0595 25 H10 0.9446 -0.5313 -0.0098 H 1 <0> 0.1327 26 H11 -0.9588 1.8741 0.0168 H 1 <0> 0.1065 27 O5 1.1835 3.4215 0.0091 O.co2 1 <0> -0.7617 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 21 1 18 10 11 1 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 2 27 14 27 1 @MOLECULE ZINC01013238 30 32 0 0 0 SMALL USER_CHARGES 2-phenylchroman @ATOM 1 C1 -6.3190 6.7906 -0.4690 C.ar 1 <0> -0.1149 2 C2 -5.6153 7.2329 0.6355 C.ar 1 <0> -0.1193 3 C3 -4.3720 6.7006 0.9215 C.ar 1 <0> -0.1073 4 C4 -3.8325 5.7260 0.1031 C.ar 1 <0> -0.0878 5 C5 -4.5340 5.2873 -1.0043 C.ar 1 <0> -0.0935 6 C6 -5.7797 5.8156 -1.2872 C.ar 1 <0> -0.1207 7 C7 -2.4769 5.1460 0.4147 C.3 1 <0> 0.1358 8 H1 -2.2735 5.2393 1.4814 H 1 <0> 0.0814 9 C8 -1.4000 5.8916 -0.3839 C.3 1 <0> -0.1483 10 C9 -0.0302 5.3543 0.0384 C.3 1 <0> -0.0787 11 C10 -0.0498 3.8468 0.0242 C.ar 1 <0> -0.1621 12 C11 1.1556 3.1648 0.0092 C.ar 1 <0> -0.0848 13 C12 1.1753 1.7839 0.0004 C.ar 1 <0> -0.1517 14 C13 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0874 15 C14 -1.2164 1.7498 0.0173 C.ar 1 <0> -0.1483 16 C15 -1.2400 3.1410 0.0292 C.ar 1 <0> 0.1326 17 O1 -2.4446 3.7688 0.0374 O.3 1 <0> -0.3089 18 H2 -7.2904 7.2064 -0.6924 H 1 <0> 0.1240 19 H3 -6.0366 7.9947 1.2748 H 1 <0> 0.1258 20 H4 -3.8220 7.0465 1.7843 H 1 <0> 0.1240 21 H5 -4.1106 4.5290 -1.6463 H 1 <0> 0.1263 22 H6 -6.3297 5.4697 -2.1499 H 1 <0> 0.1247 23 H7 -1.4575 6.9590 -0.1707 H 1 <0> 0.0874 24 H8 -1.5489 5.7208 -1.4500 H 1 <0> 0.0797 25 H9 0.2025 5.7046 1.0440 H 1 <0> 0.0790 26 H10 0.7294 5.7137 -0.6558 H 1 <0> 0.0849 27 H11 2.0847 3.7155 0.0039 H 1 <0> 0.1244 28 H12 2.1180 1.2572 -0.0127 H 1 <0> 0.1246 29 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.1291 30 H14 -2.1434 1.1957 0.0192 H 1 <0> 0.1301 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 23 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 17 1 @MOLECULE ZINC01013237 30 32 0 0 0 SMALL USER_CHARGES 2-phenylchroman @ATOM 1 C1 -4.9621 -3.8004 -0.5515 C.ar 1 <0> -0.1141 2 C2 -4.2971 -4.1575 0.6066 C.ar 1 <0> -0.1197 3 C3 -3.0712 -3.5912 0.9023 C.ar 1 <0> -0.1063 4 C4 -2.5106 -2.6674 0.0402 C.ar 1 <0> -0.0881 5 C5 -3.1783 -2.3060 -1.1150 C.ar 1 <0> -0.0927 6 C6 -4.4017 -2.8763 -1.4133 C.ar 1 <0> -0.1211 7 C7 -1.1744 -2.0497 0.3629 C.3 1 <0> 0.1357 8 H1 -0.9723 -2.1473 1.4295 H 1 <0> 0.0809 9 C8 -0.0724 -2.7546 -0.4384 C.3 1 <0> -0.1484 10 C9 1.2787 -2.1793 -0.0065 C.3 1 <0> -0.0787 11 C10 1.2132 -0.6731 -0.0091 C.ar 1 <0> -0.1621 12 C11 2.3973 0.0454 -0.0185 C.ar 1 <0> -0.0849 13 C12 2.3748 1.4263 -0.0130 C.ar 1 <0> -0.1517 14 C13 1.1659 2.0977 0.0022 C.ar 1 <0> -0.0875 15 C14 -0.0168 1.3873 0.0097 C.ar 1 <0> -0.1483 16 C15 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1324 17 O1 -1.1827 -0.6685 -0.0006 O.3 1 <0> -0.3088 18 H2 -5.9196 -4.2431 -0.7827 H 1 <0> 0.1241 19 H3 -4.7351 -4.8793 1.2801 H 1 <0> 0.1259 20 H4 -2.5517 -3.8702 1.8071 H 1 <0> 0.1240 21 H5 -2.7423 -1.5810 -1.7863 H 1 <0> 0.1256 22 H6 -4.9214 -2.5970 -2.3179 H 1 <0> 0.1247 23 H7 -0.2230 -2.5789 -1.5035 H 1 <0> 0.0797 24 H8 -0.0979 -3.8252 -0.2349 H 1 <0> 0.0874 25 H9 2.0521 -2.5100 -0.6998 H 1 <0> 0.0849 26 H10 1.5175 -2.5303 0.9975 H 1 <0> 0.0790 27 H11 3.3427 -0.4766 -0.0297 H 1 <0> 0.1244 28 H12 3.3010 1.9817 -0.0209 H 1 <0> 0.1245 29 H13 1.1476 3.1775 0.0078 H 1 <0> 0.1290 30 H14 -0.9603 1.9127 0.0170 H 1 <0> 0.1301 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 23 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 17 1 @MOLECULE ZINC06569100 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2052 1.4982 0.1222 C.3 1 <0> -0.1548 2 C2 0.0008 -0.0133 0.0018 C.3 1 <0> -0.0846 3 H1 -1.0656 -0.2383 0.0192 H 1 <0> 0.0751 4 C3 0.6894 -0.7160 1.1736 C.3 1 <0> -0.1182 5 C4 0.0032 -0.3176 2.4817 C.3 1 <0> -0.1177 6 C5 0.6918 -1.0203 3.6534 C.3 1 <0> -0.0866 7 H2 1.7582 -0.7954 3.6360 H 1 <0> 0.0673 8 C6 0.4873 -2.5318 3.5331 C.3 1 <0> -0.1511 9 C7 0.0880 -0.5272 4.9699 C.3 1 <0> -0.0925 10 C8 0.7766 -1.2299 6.1417 C.3 1 <0> -0.1505 11 C9 0.2924 0.9843 5.0903 C.3 1 <0> -0.1504 12 C10 0.6045 -0.5064 -1.3147 C.3 1 <0> -0.0720 13 H3 1.6550 -0.2225 -1.3775 H 1 <0> 0.0688 14 C11 0.4563 -2.0440 -1.4305 C.3 1 <0> -0.1203 15 C12 -0.3345 -2.3103 -2.7404 C.3 1 <0> -0.1165 16 C13 -0.0564 -1.0524 -3.5705 C.3 1 <0> -0.0829 17 H4 0.9532 -1.0842 -3.9801 H 1 <0> 0.0714 18 C14 -0.1693 0.0659 -2.4981 C.3 1 <0> -0.0546 19 C15 0.3845 1.3358 -3.1159 C.3 1 <0> -0.1064 20 C16 -0.5453 1.7164 -4.2785 C.3 1 <0> -0.1202 21 C17 -0.6557 0.5932 -5.3058 C.3 1 <0> -0.0668 22 H5 0.3219 0.4517 -5.7668 H 1 <0> 0.0626 23 C18 -1.0608 -0.7497 -4.6679 C.3 1 <0> -0.0687 24 H6 -2.0643 -0.6727 -4.2496 H 1 <0> 0.0811 25 C19 -0.9950 -1.8443 -5.7388 C.3 1 <0> -0.0827 26 C20 -1.8632 -1.4532 -6.8990 C.2 1 <0> -0.1539 27 C21 -2.1362 -0.2162 -7.1944 C.2 1 <0> -0.1058 28 C22 -1.6444 0.9858 -6.3910 C.3 1 <0> -0.0115 29 C23 -0.9979 1.9889 -7.3506 C.3 1 <0> -0.1054 30 C24 -1.9995 2.3622 -8.4453 C.3 1 <0> -0.1127 31 C25 -2.3551 1.1202 -9.2644 C.3 1 <0> 0.1097 32 H7 -1.4443 0.6787 -9.6690 H 1 <0> 0.0484 33 C26 -3.0207 0.0577 -8.3993 C.3 1 <0> -0.1197 34 O1 -3.2229 1.4899 -10.3379 O.3 1 <0> -0.5681 35 C27 -2.8321 1.6835 -5.7252 C.3 1 <0> -0.1485 36 C28 -1.6357 0.2673 -2.1111 C.3 1 <0> -0.1507 37 H8 1.2717 1.7178 0.1713 H 1 <0> 0.0512 38 H9 -0.2282 1.9937 -0.7466 H 1 <0> 0.0624 39 H10 -0.2823 1.8598 1.0275 H 1 <0> 0.0524 40 H11 0.6202 -1.7957 1.0411 H 1 <0> 0.0660 41 H12 1.7380 -0.4207 1.2088 H 1 <0> 0.0575 42 H13 0.0723 0.7621 2.6141 H 1 <0> 0.0670 43 H14 -1.0455 -0.6129 2.4465 H 1 <0> 0.0583 44 H15 -0.5791 -2.7567 3.5505 H 1 <0> 0.0523 45 H16 0.9175 -2.8831 2.5952 H 1 <0> 0.0554 46 H17 0.9779 -3.0324 4.3679 H 1 <0> 0.0551 47 H18 -0.9784 -0.7521 4.9874 H 1 <0> 0.0673 48 H19 0.3465 -0.8786 7.0796 H 1 <0> 0.0522 49 H20 0.6310 -2.3067 6.0559 H 1 <0> 0.0569 50 H21 1.8430 -1.0050 6.1242 H 1 <0> 0.0530 51 H22 -0.1982 1.4849 4.2555 H 1 <0> 0.0573 52 H23 -0.1377 1.3356 6.0282 H 1 <0> 0.0520 53 H24 1.3588 1.2092 5.0729 H 1 <0> 0.0530 54 H25 1.4394 -2.5115 -1.4853 H 1 <0> 0.0598 55 H26 -0.0958 -2.4321 -0.5746 H 1 <0> 0.0660 56 H27 0.0451 -3.1980 -3.2464 H 1 <0> 0.0613 57 H28 -1.4003 -2.4087 -2.5343 H 1 <0> 0.0658 58 H29 0.3978 2.1344 -2.3742 H 1 <0> 0.0676 59 H30 1.3928 1.1580 -3.4896 H 1 <0> 0.0603 60 H31 -1.5373 1.9350 -3.8831 H 1 <0> 0.0744 61 H32 -0.1550 2.6086 -4.7681 H 1 <0> 0.0596 62 H33 0.0345 -1.9609 -6.0774 H 1 <0> 0.0718 63 H34 -1.3500 -2.7857 -5.3195 H 1 <0> 0.0704 64 H35 -2.2800 -2.2346 -7.5171 H 1 <0> 0.1031 65 H36 -0.7099 2.8848 -6.8005 H 1 <0> 0.0732 66 H37 -0.1139 1.5406 -7.8041 H 1 <0> 0.0635 67 H38 -2.9028 2.7658 -7.9880 H 1 <0> 0.0741 68 H39 -1.5581 3.1140 -9.0996 H 1 <0> 0.0708 69 H40 -3.1818 -0.8666 -8.9542 H 1 <0> 0.0725 70 H41 -3.9783 0.4594 -8.0681 H 1 <0> 0.0760 71 H42 -3.4898 0.7501 -10.9004 H 1 <0> 0.3779 72 H43 -2.4830 2.5710 -5.1975 H 1 <0> 0.0652 73 H44 -3.5558 1.9747 -6.4865 H 1 <0> 0.0567 74 H45 -3.3038 1.0019 -5.0173 H 1 <0> 0.0547 75 H46 -1.7075 1.0469 -1.3526 H 1 <0> 0.0596 76 H47 -2.2065 0.5631 -2.9913 H 1 <0> 0.0612 77 H48 -2.0379 -0.6645 -1.7135 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 44 1 18 8 45 1 19 8 46 1 20 9 10 1 21 9 11 1 22 9 47 1 23 10 48 1 24 10 49 1 25 10 50 1 26 11 51 1 27 11 52 1 28 11 53 1 29 12 13 1 30 12 18 1 31 12 14 1 32 14 15 1 33 14 54 1 34 14 55 1 35 15 16 1 36 15 56 1 37 15 57 1 38 16 17 1 39 16 23 1 40 16 18 1 41 18 19 1 42 18 36 1 43 19 20 1 44 19 58 1 45 19 59 1 46 20 21 1 47 20 60 1 48 20 61 1 49 21 22 1 50 21 28 1 51 21 23 1 52 23 24 1 53 23 25 1 54 25 26 1 55 25 62 1 56 25 63 1 57 26 27 2 58 26 64 1 59 27 33 1 60 27 28 1 61 28 29 1 62 28 35 1 63 29 30 1 64 29 65 1 65 29 66 1 66 30 31 1 67 30 67 1 68 30 68 1 69 31 32 1 70 31 33 1 71 31 34 1 72 33 69 1 73 33 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 @MOLECULE ZINC06397039 36 36 0 0 0 SMALL USER_CHARGES 3-oxo-N-(2-oxotetrahydrofuran-3-yl)-octanamide @ATOM 1 C1 8.6788 0.2434 -0.0795 C.3 1 <0> -0.1537 2 C2 7.2434 -0.2862 -0.0686 C.3 1 <0> -0.1267 3 C3 6.2658 0.8906 -0.0530 C.3 1 <0> -0.1200 4 C4 4.8304 0.3610 -0.0421 C.3 1 <0> -0.1156 5 C5 3.8527 1.5378 -0.0265 C.3 1 <0> -0.1570 6 C6 2.4389 1.0162 -0.0158 C.2 1 <0> 0.3445 7 O1 2.2344 -0.1739 -0.0202 O.2 1 <0> -0.4003 8 C7 1.2803 1.9798 0.0005 C.3 1 <0> -0.1834 9 C8 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5062 10 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4806 11 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.7202 12 C9 -2.4492 1.1169 0.0197 C.3 1 <0> 0.0884 13 H1 -2.3531 0.2140 -0.5833 H 1 <0> 0.1312 14 C10 -3.6016 1.9995 -0.5092 C.3 1 <0> -0.1618 15 C11 -4.7194 1.7282 0.5234 C.3 1 <0> 0.0535 16 O3 -4.0073 1.3671 1.7438 O.3 1 <0> -0.3450 17 C12 -2.8502 0.7643 1.4357 C.2 1 <0> 0.4646 18 O4 -2.2215 0.0470 2.1775 O.2 1 <0> -0.4273 19 H2 8.8334 0.8560 -0.9677 H 1 <0> 0.0533 20 H3 8.8503 0.8465 0.8121 H 1 <0> 0.0535 21 H4 9.3753 -0.5949 -0.0907 H 1 <0> 0.0540 22 H5 7.0889 -0.8988 0.8196 H 1 <0> 0.0622 23 H6 7.0719 -0.8892 -0.9603 H 1 <0> 0.0618 24 H7 6.4203 1.5032 -0.9412 H 1 <0> 0.0622 25 H8 6.4373 1.4937 0.8387 H 1 <0> 0.0628 26 H9 4.6758 -0.2516 0.8461 H 1 <0> 0.0696 27 H10 4.6588 -0.2420 -0.9338 H 1 <0> 0.0689 28 H11 3.9945 2.0998 -0.8414 H 1 <0> 0.0889 29 H12 4.0242 2.1409 0.8652 H 1 <0> 0.0983 30 H13 1.3176 2.5598 -0.8133 H 1 <0> 0.1143 31 H14 1.3381 2.6024 0.8933 H 1 <0> 0.1279 32 H15 -1.2037 2.8365 0.0232 H 1 <0> 0.4064 33 H16 -3.3175 3.0518 -0.5063 H 1 <0> 0.0989 34 H17 -3.9082 1.6817 -1.5057 H 1 <0> 0.1101 35 H18 -5.3509 0.9036 0.1929 H 1 <0> 0.0926 36 H19 -5.3166 2.6260 0.6827 H 1 <0> 0.1175 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 10 2 23 9 11 am 24 11 12 1 25 11 32 1 26 12 13 1 27 12 17 1 28 12 14 1 29 14 15 1 30 14 33 1 31 14 34 1 32 15 16 1 33 15 35 1 34 15 36 1 35 16 17 1 36 17 18 2 @MOLECULE ZINC13551720 47 46 0 0 0 SMALL USER_CHARGES (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid @ATOM 1 C1 1.1642 0.0951 -1.2627 C.3 1 <0> -0.1473 2 C2 1.4787 -0.6609 0.0297 C.3 1 <0> -0.1069 3 C3 0.9800 0.1326 1.2099 C.2 1 <0> -0.1644 4 C4 0.2026 -0.4342 2.0989 C.2 1 <0> -0.1489 5 C5 -0.0603 -1.9167 2.0341 C.3 1 <0> -0.0833 6 C6 0.2658 -2.5434 3.3653 C.2 1 <0> -0.1582 7 C7 -0.6188 -3.2986 3.9680 C.2 1 <0> -0.1450 8 C8 -1.8950 -3.6754 3.2605 C.3 1 <0> -0.0846 9 C9 -2.0561 -5.1736 3.2791 C.2 1 <0> -0.1606 10 C10 -3.1634 -5.7078 3.7315 C.2 1 <0> -0.1419 11 C11 -4.3410 -4.8296 4.0679 C.3 1 <0> -0.0856 12 C12 -5.5641 -5.3304 3.3439 C.2 1 <0> -0.1655 13 C13 -6.6597 -5.5922 4.0125 C.2 1 <0> -0.1448 14 C14 -6.7526 -5.2394 5.4747 C.3 1 <0> -0.1036 15 C15 -8.0167 -4.4133 5.7207 C.3 1 <0> -0.1131 16 C16 -8.1110 -4.0551 7.2052 C.3 1 <0> -0.0989 17 C17 -9.3751 -3.2290 7.4512 C.3 1 <0> -0.1581 18 C18 -9.4680 -2.8762 8.9134 C.2 1 <0> 0.4570 19 O1 -8.6110 -3.2474 9.6800 O.co2 1 <0> -0.6425 20 H1 1.5249 -0.4789 -2.1163 H 1 <0> 0.0547 21 H2 0.0867 0.2356 -1.3485 H 1 <0> 0.0550 22 H3 1.6570 1.0671 -1.2442 H 1 <0> 0.0535 23 H4 0.9858 -1.6330 0.0111 H 1 <0> 0.0757 24 H5 2.5562 -0.8014 0.1155 H 1 <0> 0.0672 25 H6 1.2636 1.1686 1.3226 H 1 <0> 0.1082 26 H7 -0.2498 0.1609 2.8784 H 1 <0> 0.1098 27 H8 -1.1104 -2.0895 1.7987 H 1 <0> 0.0843 28 H9 0.5638 -2.3629 1.2599 H 1 <0> 0.0822 29 H10 1.2288 -2.3698 3.8224 H 1 <0> 0.1084 30 H11 -0.4335 -3.6512 4.9719 H 1 <0> 0.1108 31 H12 -2.7417 -3.2126 3.7674 H 1 <0> 0.0865 32 H13 -1.8547 -3.3271 2.2285 H 1 <0> 0.0814 33 H14 -1.2586 -5.8070 2.9195 H 1 <0> 0.1074 34 H15 -3.2323 -6.7775 3.8634 H 1 <0> 0.1090 35 H16 -4.5187 -4.8564 5.1430 H 1 <0> 0.0883 36 H17 -4.1302 -3.8055 3.7599 H 1 <0> 0.0813 37 H18 -5.5374 -5.4734 2.2737 H 1 <0> 0.1051 38 H19 -7.4964 -6.0609 3.5159 H 1 <0> 0.1073 39 H20 -6.7949 -6.1534 6.0671 H 1 <0> 0.0695 40 H21 -5.8769 -4.6587 5.7647 H 1 <0> 0.0751 41 H22 -7.9744 -3.4993 5.1284 H 1 <0> 0.0571 42 H23 -8.8924 -4.9940 5.4307 H 1 <0> 0.0569 43 H24 -8.1533 -4.9691 7.7975 H 1 <0> 0.0593 44 H25 -7.2353 -3.4744 7.4952 H 1 <0> 0.0590 45 H26 -9.3328 -2.3150 6.8589 H 1 <0> 0.0615 46 H27 -10.2508 -3.8097 7.1612 H 1 <0> 0.0615 47 O2 -10.5027 -2.1495 9.3640 O.co2 1 <0> -0.7798 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 2 9 3 25 1 10 4 5 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 2 30 12 37 1 31 13 14 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 16 1 37 15 41 1 38 15 42 1 39 16 17 1 40 16 43 1 41 16 44 1 42 17 18 1 43 17 45 1 44 17 46 1 45 18 19 2 46 18 47 1 @MOLECULE ZINC13829478 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1808 2 C2 1.1702 2.0889 0.0021 C.ar 1 <0> -0.0915 3 C3 2.3835 1.4309 -0.0134 C.ar 1 <0> -0.2016 4 C4 2.4229 0.0443 -0.0217 C.ar 1 <0> 0.1628 5 C5 1.2241 -0.6847 -0.0137 C.ar 1 <0> -0.1695 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0576 7 C7 1.2522 -2.1560 -0.0228 C.2 1 <0> 0.5263 8 O1 0.2046 -2.7878 -0.0157 O.co2 1 <0> -0.7029 9 O2 2.3231 -2.7473 -0.0373 O.co2 1 <0> -0.6708 10 O3 3.6142 -0.6033 -0.0378 O.3 1 <0> -0.2482 11 C8 4.7923 0.2054 -0.0456 C.3 1 <0> 0.2104 12 H1 4.7672 0.8923 0.8003 H 1 <0> 0.0579 13 C9 6.0281 -0.6918 0.0616 C.3 1 <0> 0.1085 14 H2 6.0323 -1.4060 -0.7618 H 1 <0> 0.0824 15 C10 7.2877 0.1770 -0.0080 C.3 1 <0> 0.1284 16 H3 7.3086 0.8578 0.8430 H 1 <0> 0.0663 17 C11 7.2666 0.9843 -1.3096 C.3 1 <0> 0.0674 18 H4 7.2957 0.3040 -2.1607 H 1 <0> 0.0685 19 C12 5.9829 1.8168 -1.3638 C.3 1 <0> -0.0023 20 H5 5.9735 2.5249 -0.5352 H 1 <0> 0.0611 21 O4 4.8504 0.9510 -1.2633 O.3 1 <0> -0.3508 22 C13 5.9264 2.5690 -2.6684 C.2 1 <0> 0.5077 23 O5 5.0528 2.3164 -3.4805 O.co2 1 <0> -0.6550 24 O6 6.7544 3.4302 -2.9119 O.co2 1 <0> -0.6914 25 O7 8.4016 1.8514 -1.3523 O.3 1 <0> -0.5689 26 O8 8.4468 -0.6584 0.0196 O.3 1 <0> -0.5504 27 O9 6.0005 -1.3962 1.3046 O.3 1 <0> -0.5551 28 H6 -0.9605 1.8974 0.0259 H 1 <0> 0.1107 29 H7 1.1454 3.1686 0.0081 H 1 <0> 0.1124 30 H8 3.3036 1.9965 -0.0195 H 1 <0> 0.1229 31 H9 -0.9253 -0.5576 0.0082 H 1 <0> 0.1278 32 H10 8.4523 2.3940 -2.1511 H 1 <0> 0.3992 33 H11 9.2823 -0.1733 -0.0215 H 1 <0> 0.3800 34 H12 5.2258 -1.9637 1.4179 H 1 <0> 0.3960 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 27 1 22 15 16 1 23 15 17 1 24 15 26 1 25 17 18 1 26 17 19 1 27 17 25 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 2 32 22 24 1 33 25 32 1 34 26 33 1 35 27 34 1 @MOLECULE ZINC13415989 48 48 0 0 0 SMALL USER_CHARGES (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 -2.8544 2.1288 -1.8594 C.3 1 <0> -0.1053 2 C2 -1.7084 2.2797 -0.8925 C.2 1 <0> -0.2247 3 C3 -0.6831 3.1187 -1.2028 C.2 1 <0> 0.0341 4 C4 0.4842 3.2967 -0.2688 C.3 1 <0> -0.0396 5 C5 0.0202 3.0806 1.1743 C.3 1 <0> -0.1065 6 C6 -0.5956 1.6833 1.2962 C.3 1 <0> -0.1620 7 C7 -1.7231 1.5526 0.3049 C.2 1 <0> 0.3925 8 O1 -2.6547 0.8111 0.5480 O.2 1 <0> -0.4706 9 C8 1.0453 4.7123 -0.4176 C.3 1 <0> -0.1409 10 C9 1.5726 2.2778 -0.6127 C.3 1 <0> -0.1401 11 C10 -0.7145 3.8303 -2.4134 C.2 1 <0> -0.1754 12 C11 -0.8216 3.1592 -3.5968 C.2 1 <0> -0.0508 13 C12 -0.7982 3.8669 -4.8105 C.2 1 <0> -0.1406 14 C13 -0.9053 3.1961 -5.9933 C.2 1 <0> -0.0630 15 C14 -0.8818 3.9043 -7.2078 C.2 1 <0> -0.1779 16 C15 -0.9888 3.2341 -8.3895 C.2 1 <0> -0.0503 17 C16 -1.0678 3.9494 -9.6000 C.2 1 <0> -0.1083 18 C17 -1.2902 3.2883 -10.7670 C.2 1 <0> -0.1314 19 C18 -1.2853 3.9960 -11.9939 C.2 1 <0> 0.4640 20 O2 -0.9846 5.1748 -12.0151 O.co2 1 <0> -0.6242 21 C19 -0.9060 5.4477 -9.6018 C.3 1 <0> -0.0952 22 C20 -0.6548 5.3670 -4.8053 C.3 1 <0> -0.1177 23 H1 -2.6378 1.3187 -2.5559 H 1 <0> 0.0642 24 H2 -3.7668 1.9002 -1.3086 H 1 <0> 0.0652 25 H3 -2.9874 3.0582 -2.4131 H 1 <0> 0.0710 26 H4 0.8728 3.1638 1.8482 H 1 <0> 0.0789 27 H5 -0.7254 3.8320 1.4343 H 1 <0> 0.0715 28 H6 0.1025 0.9935 1.1043 H 1 <0> 0.0910 29 H7 -0.9785 1.5408 2.3067 H 1 <0> 0.0919 30 H8 1.8299 4.8718 0.3220 H 1 <0> 0.0610 31 H9 1.4589 4.8358 -1.4185 H 1 <0> 0.0652 32 H10 0.2467 5.4378 -0.2624 H 1 <0> 0.0589 33 H11 1.1727 1.2693 -0.5068 H 1 <0> 0.0577 34 H12 1.9029 2.4317 -1.6400 H 1 <0> 0.0632 35 H13 2.4175 2.4065 0.0638 H 1 <0> 0.0652 36 H14 -0.6539 4.9086 -2.4077 H 1 <0> 0.1335 37 H15 -0.9244 2.0841 -3.6005 H 1 <0> 0.1149 38 H16 -1.0080 2.1210 -5.9970 H 1 <0> 0.1125 39 H17 -0.7790 4.9794 -7.2041 H 1 <0> 0.1286 40 H18 -1.0129 2.1544 -8.3978 H 1 <0> 0.1133 41 H19 -1.4705 2.2235 -10.7585 H 1 <0> 0.1068 42 H20 -0.6916 5.7912 -8.5899 H 1 <0> 0.0370 43 H21 -0.0830 5.7235 -10.2611 H 1 <0> 0.0860 44 H22 -1.8264 5.9121 -9.9559 H 1 <0> 0.0656 45 H23 0.4021 5.6311 -4.8412 H 1 <0> 0.0659 46 H24 -1.1632 5.7836 -5.6749 H 1 <0> 0.0697 47 H25 -1.0996 5.7714 -3.8961 H 1 <0> 0.0617 48 O3 -1.6142 3.3628 -13.1396 O.co2 1 <0> -0.7664 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 11 1 9 4 5 1 10 4 9 1 11 4 10 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 8 2 19 9 30 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 12 2 26 11 36 1 27 12 13 1 28 12 37 1 29 13 14 2 30 13 22 1 31 14 15 1 32 14 38 1 33 15 16 2 34 15 39 1 35 16 17 1 36 16 40 1 37 17 18 2 38 17 21 1 39 18 19 1 40 18 41 1 41 19 20 2 42 19 48 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 @MOLECULE ZINC04655415 57 56 0 0 0 SMALL USER_CHARGES (5S,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid @ATOM 1 C1 9.3439 1.6900 -5.5673 C.3 1 <0> -0.1538 2 C2 8.7093 2.9635 -5.0048 C.3 1 <0> -0.1263 3 C3 8.1540 2.6821 -3.6072 C.3 1 <0> -0.1210 4 C4 7.5193 3.9555 -3.0446 C.3 1 <0> -0.1148 5 C5 6.9640 3.6741 -1.6470 C.3 1 <0> -0.1012 6 C6 6.3389 4.9284 -1.0929 C.2 1 <0> -0.1628 7 C7 5.1087 4.9037 -0.6434 C.2 1 <0> -0.1486 8 C8 4.3789 3.5913 -0.5169 C.3 1 <0> -0.0838 9 C9 3.8375 3.4504 0.8824 C.2 1 <0> -0.1565 10 C10 2.5636 3.2101 1.0708 C.2 1 <0> -0.1461 11 C11 1.6655 2.9395 -0.1087 C.3 1 <0> -0.0849 12 C12 0.8634 1.6896 0.1470 C.2 1 <0> -0.1599 13 C13 -0.4427 1.7182 0.0503 C.2 1 <0> -0.1461 14 C14 -1.1327 2.9517 -0.4725 C.3 1 <0> -0.1329 15 C15 -2.0574 2.5673 -1.6293 C.3 1 <0> 0.0837 16 H1 -1.4863 2.0337 -2.3890 H 1 <0> 0.0974 17 C16 -2.6623 3.8326 -2.2408 C.3 1 <0> 0.0773 18 H2 -3.2334 4.3661 -1.4810 H 1 <0> 0.0981 19 C17 -3.5870 3.4481 -3.3975 C.3 1 <0> -0.1479 20 C18 -4.2876 4.7005 -3.9283 C.3 1 <0> -0.0935 21 C19 -5.2123 4.3160 -5.0851 C.3 1 <0> -0.1579 22 C20 -5.9023 5.5495 -5.6079 C.2 1 <0> 0.4570 23 O1 -5.6775 6.6257 -5.1068 O.co2 1 <0> -0.6412 24 O2 -1.6149 4.6739 -2.7277 O.3 1 <0> -0.5517 25 O3 -3.1048 1.7259 -1.1423 O.3 1 <0> -0.5541 26 H3 9.7395 1.8905 -6.5630 H 1 <0> 0.0530 27 H4 10.1537 1.3679 -4.9127 H 1 <0> 0.0524 28 H5 8.5906 0.9045 -5.6270 H 1 <0> 0.0537 29 H6 7.8994 3.2856 -5.6594 H 1 <0> 0.0617 30 H7 9.4625 3.7490 -4.9451 H 1 <0> 0.0599 31 H8 8.9638 2.3600 -2.9525 H 1 <0> 0.0602 32 H9 7.4007 1.8965 -3.6669 H 1 <0> 0.0615 33 H10 6.7095 4.2777 -3.6992 H 1 <0> 0.0633 34 H11 8.2726 4.7411 -2.9849 H 1 <0> 0.0608 35 H12 7.7739 3.3520 -0.9924 H 1 <0> 0.0668 36 H13 6.2108 2.8886 -1.7067 H 1 <0> 0.0758 37 H14 6.9052 5.8477 -1.0664 H 1 <0> 0.1079 38 H15 4.6175 5.8239 -0.3635 H 1 <0> 0.1093 39 H16 5.0667 2.7716 -0.7246 H 1 <0> 0.0823 40 H17 3.5549 3.5636 -1.2298 H 1 <0> 0.0849 41 H18 4.4998 3.5477 1.7300 H 1 <0> 0.1079 42 H19 2.1571 3.2058 2.0713 H 1 <0> 0.1088 43 H20 2.2722 2.8051 -1.0041 H 1 <0> 0.0825 44 H21 0.9892 3.7824 -0.2513 H 1 <0> 0.0879 45 H22 1.3654 0.7702 0.4099 H 1 <0> 0.1073 46 H23 -1.0247 0.8562 0.3411 H 1 <0> 0.1120 47 H24 -1.7193 3.4059 0.3260 H 1 <0> 0.0725 48 H25 -0.3864 3.6636 -0.8252 H 1 <0> 0.0944 49 H26 -3.0004 2.9939 -4.1961 H 1 <0> 0.0596 50 H27 -4.3333 2.7362 -3.0449 H 1 <0> 0.0743 51 H28 -4.8742 5.1547 -3.1298 H 1 <0> 0.0574 52 H29 -3.5413 5.4123 -4.2810 H 1 <0> 0.0652 53 H30 -4.6257 3.8618 -5.8836 H 1 <0> 0.0605 54 H31 -5.9586 3.6041 -4.7324 H 1 <0> 0.0608 55 H32 -1.0646 4.2629 -3.4085 H 1 <0> 0.3722 56 H33 -3.6551 2.1369 -0.4616 H 1 <0> 0.3747 57 O4 -6.7666 5.4526 -6.6303 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 2 32 12 45 1 33 13 14 1 34 13 46 1 35 14 15 1 36 14 47 1 37 14 48 1 38 15 16 1 39 15 17 1 40 15 25 1 41 17 18 1 42 17 19 1 43 17 24 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC00153644 30 30 0 0 0 SMALL USER_CHARGES (E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid @ATOM 1 C1 2.2915 4.0404 2.7337 C.3 1 <0> 0.0252 2 O1 1.3633 3.1503 2.1106 O.3 1 <0> -0.3073 3 C2 0.9459 2.0841 2.8413 C.ar 1 <0> 0.1098 4 C3 1.4240 1.9012 4.1348 C.ar 1 <0> -0.1977 5 C4 1.0070 0.8249 4.8831 C.ar 1 <0> -0.0692 6 C5 0.0974 -0.0939 4.3430 C.ar 1 <0> -0.0759 7 C6 -0.3898 0.0933 3.0388 C.ar 1 <0> 0.1211 8 C7 0.0427 1.1800 2.2929 C.ar 1 <0> 0.0420 9 O2 -0.4209 1.3643 1.0266 O.3 1 <0> -0.3208 10 C8 -1.6106 2.1419 0.8782 C.3 1 <0> 0.0381 11 O3 -1.2758 -0.7885 2.5086 O.3 1 <0> -0.3243 12 C9 -0.7381 -1.8613 1.7327 C.3 1 <0> 0.0389 13 C10 -0.3485 -1.2432 5.1380 C.2 1 <0> -0.1038 14 C11 0.1186 -1.4179 6.3956 C.2 1 <0> -0.1440 15 C12 -0.3117 -2.5271 7.1628 C.2 1 <0> 0.4695 16 O4 -1.1016 -3.3233 6.6912 O.co2 1 <0> -0.6356 17 H1 1.8437 4.4600 3.6346 H 1 <0> 0.0554 18 H2 3.1969 3.4943 2.9985 H 1 <0> 0.0563 19 H3 2.5418 4.8459 2.0434 H 1 <0> 0.0985 20 H4 2.1254 2.6076 4.5535 H 1 <0> 0.1354 21 H5 1.3812 0.6879 5.8870 H 1 <0> 0.1410 22 H6 -1.4665 3.1183 1.3408 H 1 <0> 0.0428 23 H7 -2.4422 1.6298 1.3620 H 1 <0> 0.0486 24 H8 -1.8304 2.2709 -0.1816 H 1 <0> 0.0893 25 H9 -0.0039 -2.4064 2.3259 H 1 <0> 0.0509 26 H10 -1.5421 -2.5365 1.4399 H 1 <0> 0.0945 27 H11 -0.2582 -1.4593 0.8404 H 1 <0> 0.0489 28 H12 -1.0497 -1.9500 4.7194 H 1 <0> 0.1330 29 H13 0.8198 -0.7112 6.8142 H 1 <0> 0.1058 30 O5 0.1543 -2.7013 8.4173 O.co2 1 <0> -0.7661 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 7 ar 13 6 13 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 22 1 19 10 23 1 20 10 24 1 21 11 12 1 22 12 25 1 23 12 26 1 24 12 27 1 25 13 14 2 26 13 28 1 27 14 15 1 28 14 29 1 29 15 16 2 30 15 30 1 @MOLECULE ZINC13516251 14 13 0 0 0 SMALL USER_CHARGES (Z)-pent-2-enal @ATOM 1 C1 -0.1106 5.1711 -0.8884 C.3 1 <0> -0.1498 2 C2 -0.0184 4.0286 0.1250 C.3 1 <0> -0.1244 3 C3 -1.3106 3.2532 0.1267 C.2 1 <0> -0.0607 4 C4 -1.2962 1.9319 -0.0611 C.2 1 <0> -0.2609 5 C5 -0.0221 1.2175 -0.1344 C.2 1 <0> 0.3598 6 O1 -0.0091 0.0072 -0.2183 O.2 1 <0> -0.4634 7 H1 -0.2898 4.7615 -1.8825 H 1 <0> 0.0581 8 H2 -0.9316 5.8339 -0.6151 H 1 <0> 0.0594 9 H3 0.8241 5.7320 -0.8896 H 1 <0> 0.0634 10 H4 0.1609 4.4382 1.1191 H 1 <0> 0.0858 11 H5 0.8027 3.3658 -0.1484 H 1 <0> 0.0780 12 H6 -2.2483 3.7666 0.2798 H 1 <0> 0.1247 13 H7 -2.2254 1.3902 -0.1588 H 1 <0> 0.1303 14 H8 0.9072 1.7677 -0.1184 H 1 <0> 0.0998 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 12 1 10 4 5 1 11 4 13 1 12 5 6 2 13 5 14 1 @MOLECULE ZINC01849774 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1504 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1221 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1169 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.0938 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1604 6 H1 1.0459 -2.1240 3.3671 H 1 <0> 0.0561 7 C6 1.4162 -4.0741 2.5297 C.3 1 <0> -0.0999 8 C7 2.0471 -4.5724 3.8315 C.3 1 <0> -0.1448 9 C8 2.9487 -2.1289 2.4007 C.2 1 <0> 0.5037 10 O1 3.4223 -1.4206 3.2728 O.co2 1 <0> -0.7062 11 O2 3.6448 -2.4984 1.4705 O.co2 1 <0> -0.7015 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0539 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0468 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0505 15 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0539 16 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0584 17 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0665 18 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.0532 19 H9 -0.2598 -2.4180 1.2409 H 1 <0> 0.0424 20 H10 1.2730 -2.3923 0.3363 H 1 <0> 0.0618 21 H11 0.3707 -4.3803 2.4922 H 1 <0> 0.0424 22 H12 1.9504 -4.5003 1.6806 H 1 <0> 0.0617 23 H13 3.0925 -4.2661 3.8690 H 1 <0> 0.0581 24 H14 1.5129 -4.1461 4.6806 H 1 <0> 0.0457 25 H15 1.9854 -5.6599 3.8721 H 1 <0> 0.0410 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 23 1 21 8 24 1 22 8 25 1 23 9 10 2 24 9 11 1 @MOLECULE ZINC01698519 44 43 0 0 0 SMALL USER_CHARGES tetradecane @ATOM 1 C1 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1543 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1262 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1213 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1212 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1207 6 C6 0.0111 1.0724 2.5063 C.3 1 <0> -0.1206 7 C7 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1206 8 C8 0.0350 1.0590 5.0047 C.3 1 <0> -0.1206 9 C9 -0.6811 1.5524 6.2635 C.3 1 <0> -0.1206 10 C10 0.0589 1.0456 7.5030 C.3 1 <0> -0.1207 11 C11 -0.6573 1.5390 8.7618 C.3 1 <0> -0.1212 12 C12 0.0827 1.0321 10.0013 C.3 1 <0> -0.1213 13 C13 -0.6334 1.5256 11.2601 C.3 1 <0> -0.1262 14 C14 0.1066 1.0187 12.4997 C.3 1 <0> -0.1543 15 H1 -1.7991 1.2288 -3.7221 H 1 <0> 0.0533 16 H2 -0.7913 2.6960 -3.7239 H 1 <0> 0.0533 17 H3 -0.2664 1.2545 -4.6266 H 1 <0> 0.0534 18 H4 0.9860 1.4765 -2.4981 H 1 <0> 0.0602 19 H5 -0.0218 0.0093 -2.4963 H 1 <0> 0.0603 20 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0605 21 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0605 22 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0605 23 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0605 24 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0604 25 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0604 26 H12 0.0259 -0.0175 2.5003 H 1 <0> 0.0604 27 H13 1.0337 1.4497 2.4986 H 1 <0> 0.0604 28 H14 -0.7198 2.6557 3.7711 H 1 <0> 0.0603 29 H15 -1.7276 1.1885 3.7729 H 1 <0> 0.0603 30 H16 0.0498 -0.0309 4.9987 H 1 <0> 0.0603 31 H17 1.0576 1.4363 4.9969 H 1 <0> 0.0603 32 H18 -0.6959 2.6423 6.2695 H 1 <0> 0.0604 33 H19 -1.7037 1.1751 6.2712 H 1 <0> 0.0604 34 H20 0.0736 -0.0443 7.4970 H 1 <0> 0.0604 35 H21 1.0815 1.4228 7.4953 H 1 <0> 0.0604 36 H22 -0.6721 2.6289 8.7678 H 1 <0> 0.0605 37 H23 -1.6799 1.1617 8.7695 H 1 <0> 0.0605 38 H24 0.0975 -0.0577 9.9953 H 1 <0> 0.0605 39 H25 1.1053 1.4094 9.9936 H 1 <0> 0.0605 40 H26 -0.6482 2.6155 11.2661 H 1 <0> 0.0603 41 H27 -1.6560 1.1483 11.2679 H 1 <0> 0.0602 42 H28 0.1213 -0.0712 12.4937 H 1 <0> 0.0533 43 H29 1.1292 1.3960 12.4919 H 1 <0> 0.0533 44 H30 -0.4036 1.3703 13.3965 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 8 1 21 7 28 1 22 7 29 1 23 8 9 1 24 8 30 1 25 8 31 1 26 9 10 1 27 9 32 1 28 9 33 1 29 10 11 1 30 10 34 1 31 10 35 1 32 11 12 1 33 11 36 1 34 11 37 1 35 12 13 1 36 12 38 1 37 12 39 1 38 13 14 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 14 44 1 @MOLECULE ZINC04655414 57 56 0 0 0 SMALL USER_CHARGES (5S,6S,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid @ATOM 1 C1 -9.4457 -4.6035 3.4276 C.3 1 <0> -0.1539 2 C2 -8.1278 -5.2656 3.0203 C.3 1 <0> -0.1261 3 C3 -6.9633 -4.5472 3.7049 C.3 1 <0> -0.1212 4 C4 -5.6454 -5.2092 3.2977 C.3 1 <0> -0.1145 5 C5 -4.4809 -4.4908 3.9823 C.3 1 <0> -0.1015 6 C6 -3.1828 -5.1429 3.5812 C.2 1 <0> -0.1624 7 C7 -2.2105 -4.4173 3.0871 C.2 1 <0> -0.1491 8 C8 -2.3197 -2.9142 3.0819 C.3 1 <0> -0.0832 9 C9 -1.0989 -2.3196 3.7354 C.2 1 <0> -0.1566 10 C10 -0.3929 -1.4148 3.1037 C.2 1 <0> -0.1464 11 C11 -0.8880 -0.8496 1.7974 C.3 1 <0> -0.0832 12 C12 -0.8921 0.6556 1.8708 C.2 1 <0> -0.1575 13 C13 -0.2719 1.3578 0.9552 C.2 1 <0> -0.1431 14 C14 0.3058 0.6731 -0.2566 C.3 1 <0> -0.1299 15 C15 -0.1988 1.3670 -1.5234 C.3 1 <0> 0.0806 16 H1 0.0346 2.4305 -1.4726 H 1 <0> 0.1044 17 C16 0.4836 0.7530 -2.7475 C.3 1 <0> 0.0747 18 H2 1.5527 0.9621 -2.7105 H 1 <0> 0.1051 19 C17 -0.1109 1.3591 -4.0203 C.3 1 <0> -0.1447 20 C18 0.6550 0.8391 -5.2386 C.3 1 <0> -0.0943 21 C19 0.0605 1.4452 -6.5114 C.3 1 <0> -0.1578 22 C20 0.8148 0.9331 -7.7114 C.2 1 <0> 0.4569 23 O1 1.7336 0.1624 -7.5636 O.co2 1 <0> -0.6413 24 O2 0.2746 -0.6606 -2.7504 O.3 1 <0> -0.5525 25 O3 -1.6133 1.1942 -1.6300 O.3 1 <0> -0.5523 26 H3 -9.5651 -4.6668 4.5091 H 1 <0> 0.0524 27 H4 -9.4355 -3.5568 3.1238 H 1 <0> 0.0539 28 H5 -10.2753 -5.1153 2.9399 H 1 <0> 0.0529 29 H6 -8.0084 -5.2023 1.9387 H 1 <0> 0.0616 30 H7 -8.1380 -6.3123 3.3241 H 1 <0> 0.0598 31 H8 -7.0827 -4.6105 4.7865 H 1 <0> 0.0602 32 H9 -6.9531 -3.5004 3.4011 H 1 <0> 0.0617 33 H10 -5.5260 -5.1459 2.2161 H 1 <0> 0.0631 34 H11 -5.6556 -6.2560 3.6015 H 1 <0> 0.0607 35 H12 -4.6003 -4.5541 5.0639 H 1 <0> 0.0669 36 H13 -4.4707 -3.4441 3.6785 H 1 <0> 0.0760 37 H14 -3.0542 -6.2085 3.7010 H 1 <0> 0.1078 38 H15 -1.3306 -4.8962 2.6835 H 1 <0> 0.1091 39 H16 -3.2103 -2.6127 3.6333 H 1 <0> 0.0824 40 H17 -2.3912 -2.5587 2.0540 H 1 <0> 0.0846 41 H18 -0.8061 -2.6393 4.7246 H 1 <0> 0.1078 42 H19 0.5440 -1.0740 3.5191 H 1 <0> 0.1088 43 H20 -1.9000 -1.2069 1.6072 H 1 <0> 0.0822 44 H21 -0.2310 -1.1721 0.9897 H 1 <0> 0.0857 45 H22 -1.4065 1.1555 2.6783 H 1 <0> 0.1065 46 H23 -0.1745 2.4274 1.0688 H 1 <0> 0.1075 47 H24 -0.0050 -0.3717 -0.2663 H 1 <0> 0.0865 48 H25 1.3938 0.7282 -0.2209 H 1 <0> 0.0802 49 H26 -1.1600 1.0750 -4.1023 H 1 <0> 0.0666 50 H27 -0.0308 2.4453 -3.9773 H 1 <0> 0.0660 51 H28 1.7041 1.1232 -5.1566 H 1 <0> 0.0573 52 H29 0.5749 -0.2471 -5.2816 H 1 <0> 0.0655 53 H30 -0.9886 1.1612 -6.5934 H 1 <0> 0.0608 54 H31 0.1406 2.5314 -6.4684 H 1 <0> 0.0603 55 H32 -0.6563 -0.9205 -2.7823 H 1 <0> 0.3669 56 H33 -1.8940 0.2702 -1.6797 H 1 <0> 0.3680 57 O4 0.4660 1.3331 -8.9443 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 2 32 12 45 1 33 13 14 1 34 13 46 1 35 14 15 1 36 14 47 1 37 14 48 1 38 15 16 1 39 15 17 1 40 15 25 1 41 17 18 1 42 17 19 1 43 17 24 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC12362955 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5234 0.0104 C.3 1 <0> -0.1067 2 C2 1.4162 2.0650 -0.0004 C.3 1 <0> -0.1333 3 H1 1.4187 3.1543 0.0406 H 1 <0> 0.1020 4 C3 2.1301 1.5664 -1.2628 C.3 1 <0> -0.1329 5 C4 2.1424 0.0390 -1.2843 C.3 1 <0> 0.1321 6 C5 2.8813 -0.5140 -0.0666 C.3 1 <0> -0.1340 7 C6 2.1815 -0.0575 1.2196 C.3 1 <0> -0.1308 8 H2 2.7169 -0.4156 2.0989 H 1 <0> 0.1008 9 C7 2.1319 1.4771 1.2063 C.2 1 <0> 0.3669 10 O1 2.6275 2.1650 2.0662 O.2 1 <0> -0.4453 11 C8 0.7367 -0.5721 1.2155 C.3 1 <0> -0.1058 12 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0902 13 C10 0.7039 -0.4840 -1.2884 C.3 1 <0> -0.1014 14 O2 2.8102 -0.4103 -2.4651 O.3 1 <0> -0.5569 15 H3 -0.5311 1.8736 0.9064 H 1 <0> 0.0714 16 H4 -0.5481 1.8831 -0.8718 H 1 <0> 0.0813 17 H5 1.6072 1.9367 -2.1446 H 1 <0> 0.0864 18 H6 3.1552 1.9368 -1.2693 H 1 <0> 0.0697 19 H7 2.8858 -1.6031 -0.1094 H 1 <0> 0.0865 20 H8 3.9082 -0.1484 -0.0694 H 1 <0> 0.0695 21 H9 0.7404 -1.6616 1.1859 H 1 <0> 0.0829 22 H10 0.2306 -0.2373 2.1210 H 1 <0> 0.0709 23 H11 -1.0220 -0.3773 -0.0048 H 1 <0> 0.0875 24 H12 0.1781 -0.1003 -2.1628 H 1 <0> 0.0761 25 H13 0.7113 -1.5737 -1.3128 H 1 <0> 0.0754 26 H14 3.7283 -0.1145 -2.5343 H 1 <0> 0.3778 @BOND 1 1 12 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 13 1 12 5 6 1 13 5 14 1 14 6 7 1 15 6 19 1 16 6 20 1 17 7 8 1 18 7 9 1 19 7 11 1 20 9 10 2 21 11 12 1 22 11 21 1 23 11 22 1 24 12 13 1 25 12 23 1 26 13 24 1 27 13 25 1 28 14 26 1 @MOLECULE ZINC12495891 57 56 0 0 0 SMALL USER_CHARGES (5R,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid @ATOM 1 C1 -8.0658 -6.6387 7.8721 C.3 1 <0> -0.1538 2 C2 -6.6278 -6.9884 7.4838 C.3 1 <0> -0.1263 3 C3 -5.6595 -6.0731 8.2356 C.3 1 <0> -0.1211 4 C4 -4.2215 -6.4228 7.8473 C.3 1 <0> -0.1147 5 C5 -3.2531 -5.5075 8.5991 C.3 1 <0> -0.1015 6 C6 -1.8368 -5.8520 8.2166 C.2 1 <0> -0.1623 7 C7 -1.0286 -4.9155 7.7853 C.2 1 <0> -0.1492 8 C8 -1.4540 -3.4707 7.8365 C.3 1 <0> -0.0839 9 C9 -0.4035 -2.6630 8.5543 C.2 1 <0> -0.1561 10 C10 0.1101 -1.6016 7.9835 C.2 1 <0> -0.1463 11 C11 -0.4607 -1.0940 6.6844 C.3 1 <0> -0.0851 12 C12 -0.7850 0.3717 6.8169 C.2 1 <0> -0.1602 13 C13 -0.3047 1.2297 5.9513 C.2 1 <0> -0.1459 14 C14 0.4350 0.7378 4.7339 C.3 1 <0> -0.1286 15 C15 -0.1740 1.3661 3.4788 C.3 1 <0> 0.0811 16 H1 -1.2436 1.1584 3.4509 H 1 <0> 0.1048 17 C16 0.4934 0.7730 2.2364 C.3 1 <0> 0.0748 18 H2 0.2586 -0.2894 2.1700 H 1 <0> 0.1048 19 C17 -0.0255 1.4889 0.9878 C.3 1 <0> -0.1448 20 C18 0.5458 0.8147 -0.2612 C.3 1 <0> -0.0943 21 C19 0.0269 1.5307 -1.5098 C.3 1 <0> -0.1578 22 C20 0.5896 0.8666 -2.7400 C.2 1 <0> 0.4570 23 O1 1.3297 -0.0820 -2.6294 O.co2 1 <0> -0.6412 24 O2 1.9092 0.9429 2.3291 O.3 1 <0> -0.5525 25 O3 0.0363 2.7794 3.5036 O.3 1 <0> -0.5549 26 H3 -8.2704 -5.6004 7.6109 H 1 <0> 0.0538 27 H4 -8.7556 -7.2908 7.3365 H 1 <0> 0.0530 28 H5 -8.1957 -6.7757 8.9456 H 1 <0> 0.0524 29 H6 -6.4978 -6.8515 6.4102 H 1 <0> 0.0616 30 H7 -6.4232 -8.0267 7.7450 H 1 <0> 0.0599 31 H8 -5.7894 -6.2100 9.3091 H 1 <0> 0.0602 32 H9 -5.8641 -5.0348 7.9744 H 1 <0> 0.0615 33 H10 -4.0915 -6.2858 6.7737 H 1 <0> 0.0632 34 H11 -4.0169 -7.4611 8.1085 H 1 <0> 0.0608 35 H12 -3.3831 -5.6444 9.6727 H 1 <0> 0.0669 36 H13 -3.4577 -4.4692 8.3379 H 1 <0> 0.0759 37 H14 -1.4881 -6.8708 8.2981 H 1 <0> 0.1080 38 H15 -0.0575 -5.1790 7.3930 H 1 <0> 0.1091 39 H16 -2.4015 -3.3896 8.3691 H 1 <0> 0.0826 40 H17 -1.5738 -3.0910 6.8218 H 1 <0> 0.0846 41 H18 -0.0742 -2.9591 9.5393 H 1 <0> 0.1081 42 H19 0.9426 -1.0904 8.4439 H 1 <0> 0.1091 43 H20 -1.3692 -1.6471 6.4460 H 1 <0> 0.0826 44 H21 0.2696 -1.2340 5.8874 H 1 <0> 0.0856 45 H22 -1.4135 0.7147 7.6255 H 1 <0> 0.1075 46 H23 -0.4387 2.2895 6.1102 H 1 <0> 0.1125 47 H24 0.3535 -0.3474 4.6731 H 1 <0> 0.0856 48 H25 1.4853 1.0197 4.8084 H 1 <0> 0.0794 49 H26 0.2862 2.5331 1.0118 H 1 <0> 0.0667 50 H27 -1.1139 1.4351 0.9640 H 1 <0> 0.0661 51 H28 0.2341 -0.2295 -0.2852 H 1 <0> 0.0573 52 H29 1.6342 0.8685 -0.2375 H 1 <0> 0.0655 53 H30 -1.0615 1.4769 -1.5335 H 1 <0> 0.0604 54 H31 0.3386 2.5749 -1.4858 H 1 <0> 0.0609 55 H32 2.1913 1.8658 2.3914 H 1 <0> 0.3674 56 H33 0.9677 3.0381 3.5290 H 1 <0> 0.3694 57 O4 0.2685 1.3290 -3.9586 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 2 32 12 45 1 33 13 14 1 34 13 46 1 35 14 15 1 36 14 47 1 37 14 48 1 38 15 16 1 39 15 17 1 40 15 25 1 41 17 18 1 42 17 19 1 43 17 24 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC01679741 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1536 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0544 3 O1 0.6932 -0.4774 1.1597 O.3 1 <0> -0.3323 4 C3 0.8009 -1.8112 1.3043 C.2 1 <0> 0.4205 5 O2 0.3222 -2.5520 0.4719 O.2 1 <0> -0.4705 6 C4 1.5087 -2.3779 2.4874 C.2 1 <0> 0.3755 7 O3 1.9855 -1.6402 3.3164 O.2 1 <0> -0.3927 8 C5 1.6293 -3.8714 2.6493 C.3 1 <0> -0.1871 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0688 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0833 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0688 12 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0727 13 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0727 14 H6 1.1424 -4.3683 1.8101 H 1 <0> 0.0995 15 H7 2.6827 -4.1501 2.6751 H 1 <0> 0.1101 16 H8 1.1499 -4.1759 3.5796 H 1 <0> 0.1101 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 2 12 6 8 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE ZINC04099035 63 67 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.9575 -0.5693 1.1421 C.3 1 <0> -0.1343 2 C2 2.1415 0.9488 1.1924 C.3 1 <0> -0.0596 3 C3 1.5584 1.5200 2.4698 C.3 1 <0> -0.1024 4 C4 0.0766 1.1038 2.5329 C.3 1 <0> -0.1100 5 C5 -0.6717 1.5881 1.2997 C.3 1 <0> -0.0433 6 H1 -0.6386 2.6775 1.2922 H 1 <0> 0.0761 7 C6 -2.1175 1.1849 1.3290 C.ar 1 <0> -0.0729 8 C7 -2.7591 1.1270 2.5589 C.ar 1 <0> -0.1033 9 C8 -4.0884 0.7710 2.6410 C.ar 1 <0> -0.1482 10 C9 -4.7917 0.4696 1.4835 C.ar 1 <0> 0.0982 11 C10 -4.1505 0.5237 0.2582 C.ar 1 <0> -0.1479 12 C11 -2.8096 0.8754 0.1765 C.ar 1 <0> -0.0558 13 C12 -2.1721 0.8846 -1.1878 C.3 1 <0> -0.0815 14 C13 -0.8233 1.5973 -1.1830 C.3 1 <0> -0.1140 15 C14 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0724 16 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0844 17 C15 1.4042 1.6156 -0.0027 C.3 1 <0> -0.0818 18 H3 1.3950 2.6980 0.1258 H 1 <0> 0.0724 19 C16 2.2686 1.2446 -1.2028 C.3 1 <0> -0.1114 20 C17 3.7061 1.1003 -0.6436 C.3 1 <0> -0.1353 21 C18 3.6021 1.3070 0.8924 C.3 1 <0> 0.1048 22 H4 3.8021 2.3454 1.1564 H 1 <0> 0.0643 23 O1 4.4953 0.4305 1.5823 O.3 1 <0> -0.3529 24 C19 5.7843 0.9941 1.8332 C.3 1 <0> 0.2225 25 H5 5.6710 1.9368 2.3685 H 1 <0> 0.0553 26 C20 6.6104 0.0223 2.6799 C.3 1 <0> 0.1033 27 H6 6.6898 -0.9342 2.1633 H 1 <0> 0.0787 28 C21 8.0102 0.6063 2.8937 C.3 1 <0> 0.1253 29 H7 7.9348 1.5383 3.4539 H 1 <0> 0.0679 30 C22 8.6516 0.8788 1.5296 C.3 1 <0> 0.0692 31 H8 8.7722 -0.0604 0.9897 H 1 <0> 0.0669 32 C23 7.7467 1.8175 0.7273 C.3 1 <0> 0.0241 33 H9 7.6593 2.7711 1.2480 H 1 <0> 0.0688 34 O2 6.4519 1.2283 0.5916 O.3 1 <0> -0.3611 35 C24 8.3418 2.0434 -0.6386 C.2 1 <0> 0.4740 36 O3 7.7613 1.6510 -1.6229 O.co2 1 <0> -0.6020 37 O4 9.9291 1.4912 1.7164 O.3 1 <0> -0.5670 38 O5 8.8116 -0.3269 3.6209 O.3 1 <0> -0.5524 39 O6 5.9741 -0.1684 3.9452 O.3 1 <0> -0.5481 40 O7 -6.1040 0.1233 1.5526 O.3 1 <0> -0.5009 41 H10 2.3679 -0.9542 0.2086 H 1 <0> 0.0589 42 H11 2.4780 -1.0264 1.9836 H 1 <0> 0.0589 43 H12 0.8956 -0.8086 1.1982 H 1 <0> 0.0579 44 H13 2.0921 1.1190 3.3315 H 1 <0> 0.0697 45 H14 1.6379 2.6070 2.4588 H 1 <0> 0.0630 46 H15 0.0111 0.0172 2.5888 H 1 <0> 0.0695 47 H16 -0.3804 1.5371 3.4226 H 1 <0> 0.0635 48 H17 -2.2117 1.3627 3.4596 H 1 <0> 0.1283 49 H18 -4.5800 0.7272 3.6016 H 1 <0> 0.1259 50 H19 -4.6980 0.2898 -0.6428 H 1 <0> 0.1248 51 H20 -2.0139 -0.1431 -1.5146 H 1 <0> 0.0760 52 H21 -2.8398 1.3834 -1.8903 H 1 <0> 0.0743 53 H22 -1.0047 2.6664 -1.0724 H 1 <0> 0.0621 54 H23 -0.2767 1.4102 -2.1073 H 1 <0> 0.0766 55 H24 1.9338 0.3001 -1.6318 H 1 <0> 0.0650 56 H25 2.2327 2.0347 -1.9528 H 1 <0> 0.0638 57 H26 4.0942 0.1054 -0.8617 H 1 <0> 0.0765 58 H27 4.3554 1.8589 -1.0807 H 1 <0> 0.0758 59 H28 10.3932 1.6922 0.8922 H 1 <0> 0.4048 60 H29 9.7130 -0.0216 3.7924 H 1 <0> 0.3859 61 H30 5.0801 -0.5320 3.8850 H 1 <0> 0.3824 62 H31 -6.7123 0.8725 1.4903 H 1 <0> 0.3879 63 O8 9.5168 2.6805 -0.7618 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 48 1 21 9 10 ar 22 9 49 1 23 10 11 ar 24 10 40 1 25 11 12 ar 26 11 50 1 27 12 13 1 28 13 14 1 29 13 51 1 30 13 52 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 55 1 40 19 56 1 41 20 21 1 42 20 57 1 43 20 58 1 44 21 22 1 45 21 23 1 46 23 24 1 47 24 25 1 48 24 34 1 49 24 26 1 50 26 27 1 51 26 28 1 52 26 39 1 53 28 29 1 54 28 30 1 55 28 38 1 56 30 31 1 57 30 32 1 58 30 37 1 59 32 33 1 60 32 34 1 61 32 35 1 62 35 36 2 63 35 63 1 64 37 59 1 65 38 60 1 66 39 61 1 67 40 62 1 @MOLECULE ZINC08214943 96 95 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1100 9.3443 -4.7025 C.3 1 <0> -0.1197 2 C2 0.3644 7.9374 -5.1789 C.2 1 <0> -0.1305 3 C3 0.6643 6.9980 -4.3166 C.2 1 <0> -0.1704 4 C4 0.6331 7.2936 -2.8392 C.3 1 <0> -0.0870 5 C5 -0.3934 6.3856 -2.1590 C.3 1 <0> -0.0792 6 C6 -0.4246 6.6811 -0.6816 C.2 1 <0> -0.1003 7 C7 -1.3277 7.5350 -0.1897 C.2 1 <0> -0.1451 8 C8 -1.3569 7.8130 1.2000 C.2 1 <0> -0.1096 9 C9 -2.2753 8.6813 1.7002 C.2 1 <0> -0.1232 10 C10 -2.3043 8.9570 3.0782 C.2 1 <0> -0.0777 11 C11 -3.2267 9.8291 3.5806 C.2 1 <0> -0.1278 12 C12 -3.2557 10.1039 4.9544 C.2 1 <0> -0.1160 13 C13 -4.1863 10.9838 5.4613 C.2 1 <0> -0.1167 14 C14 -4.2152 11.2583 6.8333 C.2 1 <0> -0.0831 15 C15 -5.1466 12.1390 7.3407 C.2 1 <0> -0.1235 16 C16 -5.1755 12.4133 8.7120 C.2 1 <0> -0.1184 17 C17 -6.1072 13.2942 9.2194 C.2 1 <0> -0.1183 18 C18 -6.1361 13.5686 10.5907 C.2 1 <0> -0.1237 19 C19 -7.0676 14.4492 11.0980 C.2 1 <0> -0.0829 20 C20 -7.0965 14.7237 12.4700 C.2 1 <0> -0.1169 21 C21 -8.0271 15.6036 12.9769 C.2 1 <0> -0.1158 22 C22 -8.0560 15.8785 14.3508 C.2 1 <0> -0.1281 23 C23 -8.9784 16.7506 14.8532 C.2 1 <0> -0.0775 24 C24 -9.0075 17.0263 16.2312 C.2 1 <0> -0.1236 25 C25 -9.9258 17.8945 16.7314 C.2 1 <0> -0.1092 26 C26 -9.9551 18.1725 18.1210 C.2 1 <0> -0.1463 27 C27 -10.8582 19.0264 18.6129 C.2 1 <0> -0.0999 28 C28 -10.8893 19.3220 20.0903 C.3 1 <0> -0.0816 29 C29 -10.0770 20.5870 20.3746 C.3 1 <0> -0.0884 30 C30 -10.1081 20.8825 21.8520 C.2 1 <0> -0.1699 31 C31 -8.9894 20.9486 22.5305 C.2 1 <0> -0.1307 32 C32 -7.6833 20.5971 21.8660 C.3 1 <0> -0.1226 33 C33 -9.0087 21.3761 23.9754 C.3 1 <0> -0.1192 34 C34 -11.8452 19.6936 17.6900 C.3 1 <0> -0.1268 35 C35 -9.9655 17.4177 13.9303 C.3 1 <0> -0.1278 36 C36 -8.0546 15.1164 10.1751 C.3 1 <0> -0.1268 37 C37 -3.2281 10.5912 7.7562 C.3 1 <0> -0.1268 38 C38 -1.3173 8.2898 4.0010 C.3 1 <0> -0.1278 39 C39 0.5625 6.0140 0.2413 C.3 1 <0> -0.1264 40 C40 0.2738 7.6112 -6.6474 C.3 1 <0> -0.1192 41 H1 0.9644 9.6912 -4.1214 H 1 <0> 0.0657 42 H2 -0.0344 9.9986 -5.5623 H 1 <0> 0.0601 43 H3 -0.7841 9.3608 -4.0793 H 1 <0> 0.0661 44 H4 0.9338 6.0117 -4.6644 H 1 <0> 0.1083 45 H5 1.6190 7.1116 -2.4114 H 1 <0> 0.0692 46 H6 0.3561 8.3361 -2.6830 H 1 <0> 0.0722 47 H7 -1.3793 6.5676 -2.5868 H 1 <0> 0.0703 48 H8 -0.1164 5.3430 -2.3152 H 1 <0> 0.0720 49 H9 -2.0350 8.0131 -0.8511 H 1 <0> 0.1121 50 H10 -0.6496 7.3349 1.8614 H 1 <0> 0.1215 51 H11 -2.9827 9.1594 1.0388 H 1 <0> 0.1146 52 H12 -3.9341 10.3072 2.9192 H 1 <0> 0.1146 53 H13 -2.5483 9.6258 5.6158 H 1 <0> 0.1223 54 H14 -4.8936 11.4620 4.7999 H 1 <0> 0.1157 55 H15 -5.8540 12.6171 6.6793 H 1 <0> 0.1150 56 H16 -4.4681 11.9352 9.3733 H 1 <0> 0.1174 57 H17 -6.8146 13.7724 8.5580 H 1 <0> 0.1174 58 H18 -5.4287 13.0904 11.2521 H 1 <0> 0.1151 59 H19 -6.3891 14.2456 13.1314 H 1 <0> 0.1156 60 H20 -8.7345 16.0817 12.3155 H 1 <0> 0.1223 61 H21 -7.3486 15.4003 15.0122 H 1 <0> 0.1146 62 H22 -8.3001 16.5481 16.8926 H 1 <0> 0.1146 63 H23 -10.6332 18.3727 16.0700 H 1 <0> 0.1214 64 H24 -9.2477 17.6944 18.7824 H 1 <0> 0.1120 65 H25 -11.9207 19.4732 20.4089 H 1 <0> 0.0721 66 H26 -10.4592 18.4833 20.6378 H 1 <0> 0.0701 67 H27 -9.0456 20.4357 20.0560 H 1 <0> 0.0741 68 H28 -10.5071 21.4256 19.8271 H 1 <0> 0.0720 69 H29 -11.0527 21.0399 22.3514 H 1 <0> 0.1083 70 H30 -7.2960 21.4704 21.3413 H 1 <0> 0.0661 71 H31 -6.9651 20.2792 22.6219 H 1 <0> 0.0615 72 H32 -7.8441 19.7873 21.1543 H 1 <0> 0.0671 73 H33 -9.1303 20.4997 24.6120 H 1 <0> 0.0658 74 H34 -8.0707 21.8749 24.2193 H 1 <0> 0.0634 75 H35 -9.8390 22.0628 24.1401 H 1 <0> 0.0621 76 H36 -12.7407 19.0774 17.6091 H 1 <0> 0.0715 77 H37 -12.1122 20.6719 18.0896 H 1 <0> 0.0657 78 H38 -11.3967 19.8139 16.7039 H 1 <0> 0.0677 79 H39 -10.8610 16.8016 13.8494 H 1 <0> 0.0718 80 H40 -10.2325 18.3961 14.3298 H 1 <0> 0.0672 81 H41 -9.5169 17.5381 12.9442 H 1 <0> 0.0690 82 H42 -8.9501 14.5003 10.0942 H 1 <0> 0.0714 83 H43 -8.3216 16.0948 10.5747 H 1 <0> 0.0671 84 H44 -7.6060 15.2367 9.1890 H 1 <0> 0.0692 85 H45 -2.3326 11.2073 7.8371 H 1 <0> 0.0713 86 H46 -3.6767 10.4708 8.7423 H 1 <0> 0.0692 87 H47 -2.9611 9.6128 7.3567 H 1 <0> 0.0671 88 H48 -0.4217 8.9059 4.0820 H 1 <0> 0.0718 89 H49 -1.7658 8.1695 4.9871 H 1 <0> 0.0690 90 H50 -1.0503 7.3115 3.6015 H 1 <0> 0.0672 91 H51 1.4580 6.6301 0.3222 H 1 <0> 0.0711 92 H52 0.1139 5.8937 1.2274 H 1 <0> 0.0678 93 H53 0.8295 5.0356 -0.1582 H 1 <0> 0.0654 94 H54 1.2502 7.7503 -7.1114 H 1 <0> 0.0657 95 H55 -0.0428 6.5755 -6.7707 H 1 <0> 0.0620 96 H56 -0.4516 8.2719 -7.1223 H 1 <0> 0.0635 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 2 6 2 40 1 7 3 4 1 8 3 44 1 9 4 5 1 10 4 45 1 11 4 46 1 12 5 6 1 13 5 47 1 14 5 48 1 15 6 7 2 16 6 39 1 17 7 8 1 18 7 49 1 19 8 9 2 20 8 50 1 21 9 10 1 22 9 51 1 23 10 11 2 24 10 38 1 25 11 12 1 26 11 52 1 27 12 13 2 28 12 53 1 29 13 14 1 30 13 54 1 31 14 15 2 32 14 37 1 33 15 16 1 34 15 55 1 35 16 17 2 36 16 56 1 37 17 18 1 38 17 57 1 39 18 19 2 40 18 58 1 41 19 20 1 42 19 36 1 43 20 21 2 44 20 59 1 45 21 22 1 46 21 60 1 47 22 23 2 48 22 61 1 49 23 24 1 50 23 35 1 51 24 25 2 52 24 62 1 53 25 26 1 54 25 63 1 55 26 27 2 56 26 64 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 65 1 61 28 66 1 62 29 30 1 63 29 67 1 64 29 68 1 65 30 31 2 66 30 69 1 67 31 32 1 68 31 33 1 69 32 70 1 70 32 71 1 71 32 72 1 72 33 73 1 73 33 74 1 74 33 75 1 75 34 76 1 76 34 77 1 77 34 78 1 78 35 79 1 79 35 80 1 80 35 81 1 81 36 82 1 82 36 83 1 83 36 84 1 84 37 85 1 85 37 86 1 86 37 87 1 87 38 88 1 88 38 89 1 89 38 90 1 90 39 91 1 91 39 92 1 92 39 93 1 93 40 94 1 94 40 95 1 95 40 96 1 @MOLECULE ZINC12495894 57 56 0 0 0 SMALL USER_CHARGES (5R,6S,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid @ATOM 1 C1 -10.2387 11.3590 -2.7362 C.3 1 <0> -0.1539 2 C2 -10.5253 10.1845 -1.7986 C.3 1 <0> -0.1262 3 C3 -9.8550 10.4360 -0.4464 C.3 1 <0> -0.1212 4 C4 -10.1416 9.2614 0.4912 C.3 1 <0> -0.1146 5 C5 -9.4713 9.5129 1.8434 C.3 1 <0> -0.1016 6 C6 -9.7536 8.3560 2.7669 C.2 1 <0> -0.1621 7 C7 -8.7648 7.7385 3.3645 C.2 1 <0> -0.1494 8 C8 -7.3654 8.2896 3.2701 C.3 1 <0> -0.0835 9 C9 -6.7933 8.4478 4.6553 C.2 1 <0> -0.1563 10 C10 -5.6398 7.9034 4.9537 C.2 1 <0> -0.1467 11 C11 -4.8086 7.2598 3.8739 C.3 1 <0> -0.0830 12 C12 -3.4126 7.8263 3.9098 C.2 1 <0> -0.1585 13 C13 -2.3814 7.0226 3.9918 C.2 1 <0> -0.1415 14 C14 -2.5775 5.5321 3.8865 C.3 1 <0> -0.1322 15 C15 -1.6382 4.9683 2.8184 C.3 1 <0> 0.0832 16 H1 -0.6124 5.2566 3.0480 H 1 <0> 0.0971 17 C16 -1.7467 3.4423 2.7979 C.3 1 <0> 0.0772 18 H2 -2.7725 3.1541 2.5683 H 1 <0> 0.0976 19 C17 -0.8074 2.8786 1.7298 C.3 1 <0> -0.1478 20 C18 -1.0065 1.3653 1.6229 C.3 1 <0> -0.0936 21 C19 -0.0672 0.8016 0.5548 C.3 1 <0> -0.1579 22 C20 -0.2633 -0.6889 0.4495 C.2 1 <0> 0.4570 23 O1 -1.0715 -1.2433 1.1561 O.co2 1 <0> -0.6412 24 O2 -1.3806 2.9215 4.0772 O.3 1 <0> -0.5520 25 O3 -2.0043 5.4892 1.5391 O.3 1 <0> -0.5513 26 H3 -10.6334 12.2767 -2.3001 H 1 <0> 0.0524 27 H4 -9.1623 11.4573 -2.8769 H 1 <0> 0.0539 28 H5 -10.7162 11.1798 -3.6995 H 1 <0> 0.0530 29 H6 -10.1306 9.2668 -2.2346 H 1 <0> 0.0616 30 H7 -11.6017 10.0862 -1.6578 H 1 <0> 0.0598 31 H8 -10.2497 11.3537 -0.0103 H 1 <0> 0.0602 32 H9 -8.7786 10.5343 -0.5871 H 1 <0> 0.0617 33 H10 -9.7469 8.3437 0.0552 H 1 <0> 0.0631 34 H11 -11.2180 9.1632 0.6320 H 1 <0> 0.0608 35 H12 -9.8660 10.4306 2.2795 H 1 <0> 0.0670 36 H13 -8.3949 9.6112 1.7027 H 1 <0> 0.0761 37 H14 -10.7712 8.0360 2.9362 H 1 <0> 0.1079 38 H15 -8.9525 6.8345 3.9247 H 1 <0> 0.1089 39 H16 -7.3897 9.2599 2.7740 H 1 <0> 0.0826 40 H17 -6.7427 7.6035 2.6960 H 1 <0> 0.0845 41 H18 -7.3343 9.0101 5.4020 H 1 <0> 0.1080 42 H19 -5.2845 7.9157 5.9735 H 1 <0> 0.1091 43 H20 -5.2575 7.4610 2.9012 H 1 <0> 0.0825 44 H21 -4.7681 6.1832 4.0396 H 1 <0> 0.0840 45 H22 -3.2623 8.8950 3.8679 H 1 <0> 0.1067 46 H23 -1.3907 7.4281 4.1350 H 1 <0> 0.1075 47 H24 -3.6105 5.3202 3.6103 H 1 <0> 0.0791 48 H25 -2.3556 5.0676 4.8473 H 1 <0> 0.0883 49 H26 0.2256 3.0905 2.0060 H 1 <0> 0.0597 50 H27 -1.0293 3.3430 0.7690 H 1 <0> 0.0744 51 H28 -2.0394 1.1534 1.3468 H 1 <0> 0.0573 52 H29 -0.7846 0.9009 2.5837 H 1 <0> 0.0652 53 H30 0.9658 1.0135 0.8309 H 1 <0> 0.0604 54 H31 -0.2890 1.2661 -0.4060 H 1 <0> 0.0609 55 H32 -0.4780 3.1397 4.3471 H 1 <0> 0.3725 56 H33 -2.9069 5.2709 1.2692 H 1 <0> 0.3734 57 O4 0.4598 -1.4005 -0.4294 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 2 32 12 45 1 33 13 14 1 34 13 46 1 35 14 15 1 36 14 47 1 37 14 48 1 38 15 16 1 39 15 17 1 40 15 25 1 41 17 18 1 42 17 19 1 43 17 24 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 2 54 22 57 1 55 24 55 1 56 25 56 1 @MOLECULE ZINC03833800 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0891 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1104 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0823 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0901 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0797 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0839 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0774 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0572 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0822 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2381 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0657 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3849 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5431 14 O3 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5568 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5562 16 O5 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5504 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5678 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0782 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0572 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3968 21 H9 -0.2092 -4.2863 2.0604 H 1 <0> 0.3953 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3953 23 H11 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3951 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3853 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC01667422 19 18 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] acetate @ATOM 1 C1 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1470 2 C2 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4600 3 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.5161 4 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3456 5 C3 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0359 6 C4 1.1247 -2.1650 -0.0203 C.3 1 <0> 0.1087 7 H1 0.5047 -2.4610 0.8259 H 1 <0> 0.1181 8 C5 2.4929 -2.8410 0.0887 C.3 1 <0> 0.0482 9 O3 2.3181 -4.2549 0.1999 O.3 1 <0> -0.5605 10 O4 0.4916 -2.5645 -1.2375 O.3 1 <0> -0.5424 11 H2 -2.1501 1.3543 0.0196 H 1 <0> 0.0932 12 H3 -1.3933 2.6947 0.9133 H 1 <0> 0.1066 13 H4 -1.4018 2.7044 -0.8666 H 1 <0> 0.1068 14 H5 1.8490 -0.3404 -0.9075 H 1 <0> 0.0772 15 H6 1.8660 -0.3499 0.8724 H 1 <0> 0.0830 16 H7 3.0811 -2.6164 -0.8011 H 1 <0> 0.0544 17 H8 3.0129 -2.4686 0.9714 H 1 <0> 0.0602 18 H9 3.1462 -4.7490 0.2730 H 1 <0> 0.3849 19 H10 0.9887 -2.3327 -2.0339 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 14 1 10 5 15 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 18 1 18 10 19 1 @MOLECULE ZINC05352207 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3689 0.0096 C.2 1 <0> 0.0415 2 C2 1.1533 2.0523 0.0021 C.2 1 <0> -0.0168 3 C3 2.4060 1.2924 -0.0140 C.2 1 <0> 0.5364 4 O1 3.4796 1.8673 -0.0207 O.2 1 <0> -0.4942 5 N1 2.3488 -0.0557 -0.0207 N.am 1 <0> -0.6596 6 H1 3.1689 -0.5736 -0.0313 H 1 <0> 0.4189 7 C4 1.1602 -0.6847 -0.0123 C.2 1 <0> 0.6982 8 O2 1.1330 -1.9005 -0.0181 O.2 1 <0> -0.5815 9 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5198 10 C5 -1.2645 -0.7403 0.0106 C.3 1 <0> 0.3236 11 H2 -1.3354 -1.3692 0.8981 H 1 <0> 0.1003 12 C6 -1.4088 -1.5931 -1.2756 C.3 1 <0> -0.1900 13 C7 -2.9450 -1.7450 -1.3932 C.3 1 <0> 0.0795 14 H3 -3.2592 -1.6503 -2.4326 H 1 <0> 0.0802 15 C8 -3.5051 -0.5814 -0.5523 C.3 1 <0> 0.0887 16 H4 -4.0828 -0.9736 0.2847 H 1 <0> 0.0946 17 O3 -2.3825 0.1706 -0.0577 O.3 1 <0> -0.3486 18 C9 -4.3918 0.3105 -1.4237 C.3 1 <0> 0.0815 19 O4 -4.9987 1.3175 -0.6116 O.3 1 <0> -0.5610 20 O5 -3.3659 -3.0009 -0.8571 O.3 1 <0> -0.5571 21 S1 1.1679 3.8143 0.0108 S.3 1 <0> -0.8725 22 H5 -0.9568 1.9000 0.0259 H 1 <0> 0.1718 23 H6 -1.0028 -1.0663 -2.1391 H 1 <0> 0.0911 24 H7 -0.9301 -2.5647 -1.1539 H 1 <0> 0.1072 25 H8 -3.7846 0.7833 -2.1956 H 1 <0> 0.0585 26 H9 -5.1677 -0.2951 -1.8919 H 1 <0> 0.0618 27 H10 -5.5762 1.9208 -1.0992 H 1 <0> 0.3815 28 H11 -2.9952 -3.7680 -1.3146 H 1 <0> 0.3859 @BOND 1 1 9 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC13549494 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0449 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0867 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1166 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0497 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1217 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0399 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1511 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.2746 9 O1 -3.1033 -3.0375 -1.4354 O.2 1 <0> -0.3830 10 C6 -3.8086 -2.5360 0.7360 C.2 1 <0> 0.3053 11 O2 -4.9264 -2.9528 0.5466 O.2 1 <0> -0.3919 12 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5275 13 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5468 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5388 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5642 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0641 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0505 18 H6 -3.5400 -2.1294 1.6998 H 1 <0> 0.1273 19 H7 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3799 20 H8 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3826 21 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3744 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3832 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 18 1 18 12 19 1 19 13 20 1 20 14 21 1 21 15 22 1 @MOLECULE ZINC00404262 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1775 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5151 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5372 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7400 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1191 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0752 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> 0.0327 8 C6 -2.4497 -4.9791 -1.0863 C.2 1 <0> 0.0415 9 N2 -2.4687 -6.2748 -0.6454 N.pl3 1 <0> -0.5089 10 H1 -2.4121 -7.0712 -1.1963 H 1 <0> 0.4691 11 C7 -2.5809 -6.2374 0.6998 C.cat 1 <0> 0.3105 12 N3 -2.6245 -4.9902 1.0815 N.pl3 1 <0> -0.4741 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0982 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0931 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0924 16 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.4065 17 H6 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0778 18 H7 -0.6088 -2.5197 0.8844 H 1 <0> 0.0706 19 H8 -3.0815 -2.3367 0.9090 H 1 <0> 0.1042 20 H9 -3.0985 -2.3271 -0.8709 H 1 <0> 0.1204 21 H10 -2.3694 -4.6490 -2.1115 H 1 <0> 0.2282 22 H11 -2.6233 -7.0971 1.3521 H 1 <0> 0.2680 23 H12 -2.7001 -4.6863 1.9995 H 1 <0> 0.4656 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 21 1 19 9 10 1 20 9 11 1 21 11 12 2 22 11 22 1 23 12 23 1 @MOLECULE ZINC01587150 46 48 0 0 0 SMALL USER_CHARGES N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxy-phenyl)-prop-2-enamide @ATOM 1 C1 12.9140 0.2419 -7.4405 C.3 1 <0> 0.0225 2 O1 13.7038 0.2147 -6.2500 O.3 1 <0> -0.3066 3 C2 13.0541 0.4202 -5.0731 C.ar 1 <0> 0.1020 4 C3 11.6903 0.6370 -5.0663 C.ar 1 <0> -0.1720 5 C4 11.0258 0.8534 -3.8536 C.ar 1 <0> -0.0461 6 C5 11.7457 0.8379 -2.6535 C.ar 1 <0> -0.1207 7 C6 13.1050 0.6156 -2.6691 C.ar 1 <0> -0.1084 8 C7 13.7643 0.4067 -3.8732 C.ar 1 <0> 0.0875 9 O2 15.1048 0.1881 -3.8822 O.3 1 <0> -0.4853 10 C8 9.5751 1.0904 -3.8400 C.2 1 <0> -0.0183 11 C9 8.9354 1.2935 -2.6689 C.2 1 <0> -0.2085 12 C10 7.4920 1.5292 -2.6553 C.2 1 <0> 0.5461 13 O3 6.8677 1.5424 -3.7001 O.2 1 <0> -0.5435 14 N1 6.8533 1.7320 -1.4860 N.am 1 <0> -0.7272 15 C11 5.4075 1.9681 -1.4724 C.3 1 <0> 0.1241 16 C12 4.9367 2.1666 -0.0303 C.3 1 <0> -0.0533 17 C13 3.4494 2.4096 -0.0163 C.2 1 <0> -0.1744 18 C14 2.8357 3.6034 -0.0038 C.2 1 <0> 0.0678 19 N2 1.4787 3.4304 0.0072 N.pl3 1 <0> -0.5937 20 H1 0.8254 4.1474 0.0173 H 1 <0> 0.4185 21 C15 1.1781 2.0845 0.0020 C.ar 1 <0> 0.0883 22 C16 2.3998 1.3876 -0.0130 C.ar 1 <0> -0.0842 23 C17 2.4068 -0.0087 -0.0205 C.ar 1 <0> -0.0979 24 C18 1.2097 -0.6968 -0.0132 C.ar 1 <0> 0.0790 25 C19 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1210 26 C20 -0.0166 1.3730 0.0096 C.ar 1 <0> -0.1121 27 O4 1.2102 -2.0567 -0.0205 O.3 1 <0> -0.4981 28 H2 13.5536 0.0645 -8.3051 H 1 <0> 0.1040 29 H3 12.1506 -0.5344 -7.3879 H 1 <0> 0.0575 30 H4 12.4352 1.2164 -7.5366 H 1 <0> 0.0579 31 H5 11.1384 0.6433 -5.9946 H 1 <0> 0.1388 32 H6 11.2355 0.9998 -1.7155 H 1 <0> 0.1351 33 H7 13.6594 0.6035 -1.7423 H 1 <0> 0.1412 34 H8 15.3517 -0.7442 -3.8114 H 1 <0> 0.3901 35 H9 9.0212 1.1021 -4.7670 H 1 <0> 0.1371 36 H10 9.4894 1.2818 -1.7418 H 1 <0> 0.1321 37 H11 7.3508 1.7215 -0.6534 H 1 <0> 0.4020 38 H12 4.8951 1.1099 -1.9071 H 1 <0> 0.0693 39 H13 5.1797 2.8607 -2.0551 H 1 <0> 0.0687 40 H14 5.4491 3.0249 0.4044 H 1 <0> 0.0779 41 H15 5.1645 1.2741 0.5524 H 1 <0> 0.0778 42 H16 3.3388 4.5591 -0.0030 H 1 <0> 0.1725 43 H17 3.3428 -0.5472 -0.0324 H 1 <0> 0.1278 44 H18 -0.9287 -0.5517 0.0083 H 1 <0> 0.1325 45 H19 -0.9591 1.9003 0.0169 H 1 <0> 0.1256 46 H20 1.2020 -2.4452 -0.9060 H 1 <0> 0.3877 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 32 1 14 7 8 ar 15 7 33 1 16 8 9 1 17 9 34 1 18 10 11 2 19 10 35 1 20 11 12 1 21 11 36 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 37 1 26 15 16 1 27 15 38 1 28 15 39 1 29 16 17 1 30 16 40 1 31 16 41 1 32 17 22 1 33 17 18 2 34 18 19 1 35 18 42 1 36 19 20 1 37 19 21 1 38 21 26 ar 39 21 22 ar 40 22 23 ar 41 23 24 ar 42 23 43 1 43 24 25 ar 44 24 27 1 45 25 26 ar 46 25 44 1 47 26 45 1 48 27 46 1 @MOLECULE ZINC04353079 26 25 0 0 0 SMALL USER_CHARGES 2-amino-3,4,5,6-tetrahydroxy-hexanal @ATOM 1 C1 1.4551 -2.5207 -2.5240 C.3 1 <0> 0.0436 2 C2 0.7390 -2.0273 -1.2652 C.3 1 <0> 0.0877 3 H1 1.2661 -2.3884 -0.3821 H 1 <0> 0.1146 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0277 5 H2 0.1910 -0.1364 -2.1398 H 1 <0> 0.1299 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0782 7 H3 0.5293 -0.3651 0.8851 H 1 <0> 0.1311 8 C5 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0567 9 H4 -0.5085 1.8569 -0.7961 H 1 <0> 0.1494 10 C6 -0.7240 2.0118 1.2503 C.2 1 <0> 0.3445 11 O1 -0.1391 2.7097 2.0434 O.2 1 <0> -0.4251 12 O2 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.4982 13 O3 2.0588 -0.0029 -1.2669 O.3 1 <0> -0.5537 14 O4 -0.6017 -2.5219 -1.2551 O.3 1 <0> -0.5213 15 O5 1.5775 -3.9437 -2.4756 O.3 1 <0> -0.5617 16 H5 0.8799 -2.2353 -3.4048 H 1 <0> 0.0518 17 H6 2.4472 -2.0723 -2.5770 H 1 <0> 0.0626 18 H7 -1.7527 1.7359 1.4296 H 1 <0> 0.1591 19 H8 1.3729 3.0414 -0.0597 H 1 <0> 0.4405 20 H9 1.8695 1.7131 0.8092 H 1 <0> 0.4350 21 H10 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3913 22 H11 2.5880 -0.2852 -0.5084 H 1 <0> 0.3997 23 H12 -1.1308 -2.2396 -2.0136 H 1 <0> 0.3756 24 H13 2.0230 -4.3265 -3.2437 H 1 <0> 0.3910 25 N1 1.3679 2.0234 -0.0213 N.4 1 <0> -0.6363 26 H14 1.8400 1.6545 -0.8552 H 1 <0> 0.4400 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 25 1 17 10 11 2 18 10 18 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 19 25 1 24 20 25 1 25 25 26 1 @MOLECULE ZINC01627227 23 22 0 0 0 SMALL USER_CHARGES trimethyl-propyl-ammonium @ATOM 1 C1 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1564 2 C2 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1529 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0100 4 N1 -0.0178 1.4648 0.0101 N.4 1 <0> -0.2719 5 C4 1.3603 1.9732 -0.0003 C.3 1 <0> -0.0506 6 C5 -0.7283 1.9514 -1.1800 C.3 1 <0> -0.0452 7 C6 -0.7054 1.9385 1.2187 C.3 1 <0> -0.0506 8 H1 1.2900 -2.4018 2.1162 H 1 <0> 0.0772 9 H2 -0.2598 -2.4180 1.2409 H 1 <0> 0.0667 10 H3 1.2730 -2.3923 0.3363 H 1 <0> 0.0667 11 H4 1.7647 -0.1336 1.2338 H 1 <0> 0.0864 12 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0864 13 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.1279 14 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.1279 15 H8 1.8705 1.6217 -0.8971 H 1 <0> 0.1216 16 H9 1.3455 3.0631 0.0057 H 1 <0> 0.1222 17 H10 1.8875 1.6122 0.8827 H 1 <0> 0.1231 18 H11 -1.7509 1.5741 -1.1723 H 1 <0> 0.1212 19 H12 -0.7431 3.0413 -1.1740 H 1 <0> 0.1224 20 H13 -0.2181 1.5999 -2.0768 H 1 <0> 0.1212 21 H14 -0.1782 1.5774 2.1018 H 1 <0> 0.1231 22 H15 -0.7202 3.0284 1.2247 H 1 <0> 0.1222 23 H16 -1.7280 1.5612 1.2264 H 1 <0> 0.1216 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 6 1 13 4 7 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE ZINC01529472 25 25 0 0 0 SMALL USER_CHARGES (4S)-4-isopropenylcyclohexene-1-carbaldehyde @ATOM 1 C1 1.5126 1.9033 2.5775 C.3 1 <0> -0.1219 2 C2 0.1365 1.2972 2.4767 C.2 1 <0> -0.1218 3 C3 -0.3122 0.5274 3.4370 C.2 1 <0> -0.1935 4 C4 -0.7234 1.5765 1.2710 C.3 1 <0> -0.0544 5 H1 -1.6807 1.0657 1.3743 H 1 <0> 0.0795 6 C5 -0.9539 3.0870 1.1454 C.3 1 <0> -0.1109 7 C6 -1.9866 3.3277 0.0423 C.3 1 <0> -0.0746 8 C7 -1.6031 2.5738 -1.1977 C.2 1 <0> -0.2177 9 C8 -0.7334 1.5804 -1.2123 C.2 1 <0> -0.0696 10 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0954 11 C10 -2.2280 2.9620 -2.4619 C.2 1 <0> 0.3671 12 O1 -3.0320 3.8703 -2.4874 O.2 1 <0> -0.4605 13 H2 1.4478 2.8709 3.0750 H 1 <0> 0.0678 14 H3 2.1598 1.2415 3.1530 H 1 <0> 0.0636 15 H4 1.9254 2.0358 1.5774 H 1 <0> 0.0638 16 H5 0.3041 0.3272 4.3011 H 1 <0> 0.0984 17 H6 -1.2983 0.0931 3.3648 H 1 <0> 0.0969 18 H7 -0.0182 3.5818 0.8853 H 1 <0> 0.0676 19 H8 -1.3276 3.4834 2.0895 H 1 <0> 0.0706 20 H9 -2.0334 4.3933 -0.1826 H 1 <0> 0.0784 21 H10 -2.9650 2.9891 0.3831 H 1 <0> 0.0752 22 H11 -0.5292 1.0960 -2.1557 H 1 <0> 0.1193 23 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0840 24 H13 1.0106 1.4611 0.0003 H 1 <0> 0.0900 25 H14 -1.9738 2.4401 -3.3726 H 1 <0> 0.0982 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 3 16 1 8 3 17 1 9 4 5 1 10 4 10 1 11 4 6 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 2 19 8 11 1 20 9 10 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 2 25 11 25 1 @MOLECULE ZINC01673419 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1545 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0470 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1545 4 C4 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5101 5 O1 -1.8097 -1.2271 -0.9017 O.co2 1 <0> -0.6779 6 O2 -2.1576 -0.2463 0.9358 O.co2 1 <0> -0.6935 7 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5403 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0407 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0530 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0658 11 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0658 12 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0530 13 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0407 14 H7 1.5879 -0.1667 -1.2470 H 1 <0> 0.3447 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 13 7 14 1 @MOLECULE ZINC01529473 25 25 0 0 0 SMALL USER_CHARGES (4R)-4-isopropenylcyclohexene-1-carbaldehyde @ATOM 1 C1 1.3223 1.1464 2.8050 C.3 1 <0> -0.1218 2 C2 -0.1360 0.9400 2.4857 C.2 1 <0> -0.1223 3 C3 -0.8801 0.2007 3.2705 C.2 1 <0> -0.1923 4 C4 -0.7383 1.5843 1.2637 C.3 1 <0> -0.0542 5 H1 -1.7971 1.3337 1.1985 H 1 <0> 0.0790 6 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1113 7 C6 -0.7604 1.5965 -1.2254 C.3 1 <0> -0.0742 8 C7 -1.0109 3.0714 -1.1037 C.2 1 <0> -0.2178 9 C8 -0.9343 3.7366 0.0344 C.2 1 <0> -0.0692 10 C9 -0.5785 3.1030 1.3477 C.3 1 <0> -0.0952 11 C10 -1.3591 3.8141 -2.3146 C.2 1 <0> 0.3670 12 O1 -1.4385 3.2366 -3.3787 O.2 1 <0> -0.4605 13 H2 1.5167 2.2097 2.9450 H 1 <0> 0.0662 14 H3 1.5740 0.6076 3.7185 H 1 <0> 0.0621 15 H4 1.9309 0.7710 1.9823 H 1 <0> 0.0668 16 H5 -0.4484 -0.2610 4.1462 H 1 <0> 0.0986 17 H6 -1.9251 0.0528 3.0417 H 1 <0> 0.0968 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0705 19 H8 1.0089 1.4659 0.0003 H 1 <0> 0.0676 20 H9 -0.1623 1.4038 -2.1160 H 1 <0> 0.0786 21 H10 -1.7131 1.0741 -1.3124 H 1 <0> 0.0751 22 H11 -1.1397 4.7968 0.0194 H 1 <0> 0.1194 23 H12 0.4560 3.3411 1.5953 H 1 <0> 0.0893 24 H13 -1.2350 3.4917 2.1261 H 1 <0> 0.0838 25 H14 -1.5456 4.8766 -2.2616 H 1 <0> 0.0982 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 3 16 1 8 3 17 1 9 4 5 1 10 4 10 1 11 4 6 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 2 19 8 11 1 20 9 10 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 2 25 11 25 1 @MOLECULE ZINC08383223 21 21 0 0 0 SMALL USER_CHARGES 4-hydroxycyclohexanecarboxylic acid @ATOM 1 C1 0.5222 3.6385 -1.2327 C.3 1 <0> -0.0931 2 C2 0.5815 5.1674 -1.2251 C.3 1 <0> -0.1072 3 C3 2.0426 5.6211 -1.2366 C.3 1 <0> 0.1155 4 C4 2.7554 5.0768 0.0030 C.3 1 <0> -0.1468 5 C5 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0936 6 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1310 7 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4637 8 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6419 9 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7728 10 O3 2.0981 7.0490 -1.2294 O.3 1 <0> -0.6061 11 H1 1.0176 3.2568 -2.1376 H 1 <0> 0.0559 12 H2 -0.5283 3.3122 -1.2245 H 1 <0> 0.0753 13 H3 0.0690 5.5586 -2.1163 H 1 <0> 0.0614 14 H4 0.0861 5.5491 -0.3202 H 1 <0> 0.0656 15 H5 2.5509 5.3057 -2.1597 H 1 <0> 0.0468 16 H6 3.8059 5.4030 -0.0053 H 1 <0> 0.0555 17 H7 2.2601 5.4584 0.9080 H 1 <0> 0.0646 18 H8 3.1915 3.1664 -0.9096 H 1 <0> 0.0612 19 H9 3.2086 3.1567 0.8866 H 1 <0> 0.0625 20 H10 0.7366 3.4613 0.9162 H 1 <0> 0.0685 21 H11 3.0713 7.5616 -1.2359 H 1 <0> 0.3960 @BOND 1 1 6 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 10 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 7 8 2 20 7 9 1 21 10 21 1 @MOLECULE ZINC00586584 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2040 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3471 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4695 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1459 5 C4 -0.9927 -2.2755 -0.0007 C.3 1 <0> -0.1753 6 C5 -2.2874 -3.0467 0.0075 C.2 1 <0> 0.4895 7 O2 -3.3514 -2.4515 0.0209 O.co2 1 <0> -0.7013 8 O3 -2.2709 -4.2658 0.0008 O.co2 1 <0> -0.7038 9 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0730 10 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0888 11 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0888 12 H4 -1.8592 -0.5245 0.9070 H 1 <0> 0.0956 13 H5 -1.8762 -0.5150 -0.8728 H 1 <0> 0.0956 14 H6 -0.4261 -2.5263 -0.8975 H 1 <0> 0.0607 15 H7 -0.4091 -2.5358 0.8824 H 1 <0> 0.0607 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 14 1 12 5 15 1 13 6 7 2 14 6 8 1 @MOLECULE ZINC40493557 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3003 2 N1 1.0461 1.8370 0.0019 N.2 1 <0> -0.4916 3 H1 -2.0463 1.5123 0.0195 H 1 <0> 0.4287 4 C2 0.6766 3.1316 0.0124 C.ar 1 <0> 0.3127 5 C3 -0.7290 3.1535 0.0260 C.ar 1 <0> -0.1103 6 N2 -1.1316 1.8351 0.0169 N.pl3 1 <0> -0.5764 7 C4 -1.3779 4.3880 0.0384 C.ar 1 <0> 0.4537 8 N3 -0.6392 5.4939 0.0369 N.ar 1 <0> -0.5071 9 C5 0.6798 5.4336 0.0240 C.ar 1 <0> 0.3335 10 N4 1.3353 4.2938 0.0120 N.ar 1 <0> -0.5127 11 N5 -2.7664 4.4608 0.0516 N.am 1 <0> -0.6622 12 C6 -3.3781 5.6617 0.0635 C.2 1 <0> 0.4988 13 O1 -2.7175 6.6787 0.0627 O.2 1 <0> -0.4592 14 C7 -4.8829 5.7407 0.0778 C.3 1 <0> -0.1085 15 C8 -5.3166 7.2079 0.0894 C.3 1 <0> -0.1688 16 C9 -6.8214 7.2869 0.1037 C.2 1 <0> 0.4916 17 O2 -7.4855 6.2644 0.1045 O.co2 1 <0> -0.7024 18 O3 -7.3748 8.3733 0.1144 O.co2 1 <0> -0.6990 19 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.2302 20 H3 1.2417 6.3559 0.0232 H 1 <0> 0.2082 21 H4 -3.2947 3.6474 0.0522 H 1 <0> 0.4148 22 H5 -5.2809 5.2513 -0.8112 H 1 <0> 0.0964 23 H6 -5.2645 5.2420 0.9687 H 1 <0> 0.0964 24 H7 -4.9186 7.6974 0.9783 H 1 <0> 0.0665 25 H8 -4.9350 7.7066 -0.8016 H 1 <0> 0.0665 @BOND 1 1 19 1 2 1 2 2 3 1 6 1 4 2 4 1 5 3 6 1 6 4 10 ar 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 7 11 1 12 8 9 ar 13 9 10 ar 14 9 20 1 15 11 12 am 16 11 21 1 17 12 13 2 18 12 14 1 19 14 15 1 20 14 22 1 21 14 23 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 17 2 26 16 18 1 @MOLECULE ZINC03861169 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2269 1.4922 0.1478 C.3 1 <0> -0.1548 2 C2 0.0030 -0.0133 0.0008 C.3 1 <0> -0.0846 3 H1 0.5244 -0.2114 -0.9357 H 1 <0> 0.0755 4 C3 -1.3449 -0.7371 -0.0028 C.3 1 <0> -0.1176 5 C4 -2.1411 -0.3262 -1.2431 C.3 1 <0> -0.1215 6 C5 -3.4890 -1.0501 -1.2467 C.3 1 <0> -0.1151 7 C6 -4.2852 -0.6391 -2.4869 C.3 1 <0> -0.0982 8 C7 -5.5778 -1.4548 -2.5565 C.3 1 <0> -0.1490 9 C8 -4.6258 0.8502 -2.4040 C.3 1 <0> -0.1492 10 C9 0.8491 -0.5168 1.1719 C.3 1 <0> -0.0723 11 H2 0.3741 -0.2591 2.1185 H 1 <0> 0.0690 12 C10 1.0474 -2.0497 1.0707 C.3 1 <0> -0.1205 13 C11 2.5812 -2.2916 1.0356 C.3 1 <0> -0.1166 14 C12 3.1416 -1.0381 1.7165 C.3 1 <0> -0.0830 15 H3 2.9923 -1.0938 2.7948 H 1 <0> 0.0716 16 C13 2.2518 0.0789 1.1050 C.3 1 <0> -0.0546 17 C14 2.4903 1.3367 1.9187 C.3 1 <0> -0.1065 18 C15 3.9559 1.7445 1.7025 C.3 1 <0> -0.1198 19 C16 4.9183 0.6280 2.0981 C.3 1 <0> -0.0669 20 H4 4.8312 0.4637 3.1721 H 1 <0> 0.0632 21 C17 4.5892 -0.7065 1.4016 C.3 1 <0> -0.0687 22 H5 4.7272 -0.6058 0.3251 H 1 <0> 0.0816 23 C18 5.5008 -1.7986 1.9721 C.3 1 <0> -0.0830 24 C19 6.9334 -1.3818 1.8083 C.2 1 <0> -0.1467 25 C20 7.3063 -0.1373 1.7443 C.2 1 <0> -0.1079 26 C21 6.3460 1.0491 1.7925 C.3 1 <0> -0.0115 27 C22 6.8385 2.0391 2.8521 C.3 1 <0> -0.1051 28 C23 8.2812 2.4412 2.5396 C.3 1 <0> -0.1141 29 C24 9.1876 1.2114 2.6164 C.3 1 <0> 0.0907 30 H6 9.0897 0.7486 3.5984 H 1 <0> 0.0789 31 C25 8.7876 0.1629 1.5864 C.3 1 <0> -0.1013 32 O1 10.5452 1.6066 2.4091 O.3 1 <0> -0.3485 33 C26 11.4923 0.8753 3.0174 C.2 1 <0> 0.4570 34 O2 11.1791 -0.0689 3.7031 O.2 1 <0> -0.5112 35 C27 12.9463 1.2321 2.8451 C.3 1 <0> -0.1480 36 C28 6.3521 1.7742 0.4452 C.3 1 <0> -0.1485 37 C29 2.6463 0.3157 -0.3541 C.3 1 <0> -0.1508 38 H7 0.7343 2.0015 0.2168 H 1 <0> 0.0628 39 H8 -0.7730 1.8627 -0.7196 H 1 <0> 0.0525 40 H9 -0.8058 1.6848 1.0511 H 1 <0> 0.0512 41 H10 -1.1788 -1.8143 -0.0181 H 1 <0> 0.0629 42 H11 -1.9040 -0.4684 0.8934 H 1 <0> 0.0583 43 H12 -2.3072 0.7509 -1.2278 H 1 <0> 0.0655 44 H13 -1.5820 -0.5950 -2.1393 H 1 <0> 0.0581 45 H14 -3.3230 -2.1272 -1.2619 H 1 <0> 0.0594 46 H15 -4.0482 -0.7813 -0.3504 H 1 <0> 0.0600 47 H16 -3.6890 -0.8264 -3.3799 H 1 <0> 0.0675 48 H17 -6.1741 -1.2676 -1.6634 H 1 <0> 0.0535 49 H18 -6.1451 -1.1620 -3.4400 H 1 <0> 0.0534 50 H19 -5.3352 -2.5158 -2.6155 H 1 <0> 0.0532 51 H20 -5.2220 1.0374 -1.5109 H 1 <0> 0.0531 52 H21 -3.7049 1.4312 -2.3544 H 1 <0> 0.0561 53 H22 -5.1930 1.1429 -3.2875 H 1 <0> 0.0519 54 H23 0.6110 -2.5416 1.9400 H 1 <0> 0.0601 55 H24 0.5882 -2.4269 0.1570 H 1 <0> 0.0661 56 H25 2.8436 -3.1867 1.5995 H 1 <0> 0.0616 57 H26 2.9369 -2.3638 0.0078 H 1 <0> 0.0660 58 H27 1.8289 2.1321 1.5754 H 1 <0> 0.0677 59 H28 2.3129 1.1349 2.9751 H 1 <0> 0.0605 60 H29 4.1058 1.9866 0.6504 H 1 <0> 0.0747 61 H30 4.1710 2.6283 2.3031 H 1 <0> 0.0597 62 H31 5.2814 -1.9398 3.0304 H 1 <0> 0.0730 63 H32 5.3297 -2.7322 1.4363 H 1 <0> 0.0713 64 H33 7.6891 -2.1503 1.7408 H 1 <0> 0.1042 65 H34 6.2041 2.9255 2.8442 H 1 <0> 0.0768 66 H35 6.7964 1.5703 3.8352 H 1 <0> 0.0652 67 H36 8.3302 2.8658 1.5369 H 1 <0> 0.0797 68 H37 8.6156 3.1839 3.2639 H 1 <0> 0.0734 69 H38 9.3630 -0.7551 1.7058 H 1 <0> 0.0758 70 H39 8.9730 0.5874 0.5997 H 1 <0> 0.0769 71 H40 13.2435 1.9327 3.6254 H 1 <0> 0.1052 72 H41 13.5529 0.3294 2.9170 H 1 <0> 0.1027 73 H42 13.0941 1.6924 1.8681 H 1 <0> 0.0943 74 H43 5.7068 2.6508 0.5014 H 1 <0> 0.0659 75 H44 7.3686 2.0861 0.2050 H 1 <0> 0.0567 76 H45 5.9854 1.1021 -0.3307 H 1 <0> 0.0558 77 H46 2.0132 1.0942 -0.7799 H 1 <0> 0.0596 78 H47 3.6893 0.6288 -0.4024 H 1 <0> 0.0614 79 H48 2.5175 -0.6071 -0.9197 H 1 <0> 0.0547 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 54 1 31 12 55 1 32 13 14 1 33 13 56 1 34 13 57 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 37 1 40 17 18 1 41 17 58 1 42 17 59 1 43 18 19 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 62 1 53 23 63 1 54 24 25 2 55 24 64 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 36 1 60 27 28 1 61 27 65 1 62 27 66 1 63 28 29 1 64 28 67 1 65 28 68 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 33 34 2 73 33 35 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC01529975 22 23 0 0 0 SMALL USER_CHARGES (1R,2R)-1,2-dihydronaphthalene-1,2-diol @ATOM 1 C1 1.1669 3.1681 0.0073 C.ar 1 <0> -0.1142 2 C2 1.1763 1.7844 0.0004 C.ar 1 <0> -0.1182 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0988 4 C4 -1.2152 1.7490 0.0173 C.ar 1 <0> -0.0652 5 C5 -1.2303 3.1451 0.0300 C.ar 1 <0> -0.0462 6 C6 -0.0314 3.8538 0.0223 C.ar 1 <0> -0.1079 7 C7 -2.5295 3.8495 0.0455 C.2 1 <0> -0.0801 8 C8 -3.6260 3.2029 -0.3237 C.2 1 <0> -0.1924 9 C9 -3.5679 1.7679 -0.7677 C.3 1 <0> 0.1064 10 H1 -4.5438 1.3060 -0.6179 H 1 <0> 0.0682 11 C10 -2.5194 0.9966 0.0316 C.3 1 <0> 0.1522 12 H2 -2.3727 0.0140 -0.4168 H 1 <0> 0.0775 13 O1 -2.9689 0.8414 1.3791 O.3 1 <0> -0.5462 14 O2 -3.2320 1.7180 -2.1558 O.3 1 <0> -0.5517 15 H3 2.0992 3.7130 0.0013 H 1 <0> 0.1264 16 H4 2.1171 1.2542 -0.0106 H 1 <0> 0.1261 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1253 18 H6 -0.0390 4.9338 0.0276 H 1 <0> 0.1270 19 H7 -2.5850 4.8825 0.3555 H 1 <0> 0.1262 20 H8 -4.5765 3.7154 -0.3056 H 1 <0> 0.1211 21 H9 -3.8032 0.3596 1.4625 H 1 <0> 0.3812 22 H10 -3.8644 2.1713 -2.7300 H 1 <0> 0.3833 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 19 1 15 8 9 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 13 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC26752503 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1819 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0671 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1881 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0769 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0855 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1391 7 H3 0.6710 4.7285 1.2704 H 1 <0> 0.0644 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1360 9 H4 0.8747 3.5063 -0.8775 H 1 <0> 0.0645 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0873 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5395 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7367 13 P1 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1542 14 O3 3.1144 3.8818 -2.5602 O.2 1 <0> -1.1955 15 O4 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2009 16 O5 4.8488 4.8322 -0.9373 O.3 1 <0> -1.1868 17 O6 1.3769 3.1653 2.4221 O.3 1 <0> -0.7354 18 P2 2.0125 4.1487 3.5271 P.3 1 <0> 2.2007 19 O7 2.9757 5.1419 2.8395 O.2 1 <0> -1.0887 20 O8 0.8818 4.9315 4.2311 O.3 1 <0> -1.1167 21 O9 2.8227 3.2813 4.6149 O.3 1 <0> -0.8960 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5320 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7310 24 P3 -2.6473 0.1414 2.4468 P.3 1 <0> 2.2184 25 O12 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1246 26 O13 -2.6763 0.9287 3.7759 O.3 1 <0> -1.1070 27 O14 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8885 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7338 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2125 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1109 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1075 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8940 33 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0715 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0651 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3735 36 H8 3.2333 3.8100 5.3128 H 1 <0> 0.3934 37 H9 -1.4691 4.5329 2.5227 H 1 <0> 0.3609 38 H10 -4.5514 -0.9014 2.7308 H 1 <0> 0.3914 39 H11 -2.3209 0.9185 -4.1816 H 1 <0> 0.3933 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 21 36 1 29 22 37 1 30 23 24 1 31 24 25 2 32 24 26 1 33 24 27 1 34 27 38 1 35 28 29 1 36 29 30 2 37 29 31 1 38 29 32 1 39 32 39 1 @MOLECULE ZINC00336205 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3625 0.0095 C.ar 1 <0> -0.1291 2 C2 1.1685 2.0841 0.0021 C.ar 1 <0> -0.0794 3 C3 2.3863 1.4357 -0.0147 C.ar 1 <0> -0.1200 4 C4 2.4279 0.0487 -0.0237 C.ar 1 <0> 0.1066 5 C5 1.2258 -0.6807 -0.0132 C.ar 1 <0> -0.1137 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0671 7 C7 1.2772 -2.1472 -0.0154 C.2 1 <0> -0.0896 8 C8 2.4826 -2.7358 0.2404 C.2 1 <0> 0.0158 9 C9 3.6271 -1.8508 0.4976 C.2 1 <0> 0.4936 10 O1 4.5649 -2.2233 1.1791 O.2 1 <0> -0.4332 11 O2 3.6108 -0.6111 -0.0436 O.3 1 <0> -0.2671 12 O3 2.6184 -4.0885 0.2570 O.3 1 <0> -0.4449 13 H1 -0.9615 1.8851 0.0259 H 1 <0> 0.1359 14 H2 1.1374 3.1637 0.0091 H 1 <0> 0.1401 15 H3 3.3037 2.0055 -0.0211 H 1 <0> 0.1434 16 H4 -0.9244 -0.5590 0.0081 H 1 <0> 0.1397 17 H5 0.3950 -2.7387 -0.2116 H 1 <0> 0.1591 18 H6 3.5165 -4.3913 0.4489 H 1 <0> 0.4097 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 17 1 15 8 9 1 16 8 12 1 17 9 10 2 18 9 11 1 19 12 18 1 @MOLECULE ZINC12359526 18 19 0 0 0 SMALL USER_CHARGES isoquinolin-1-ol @ATOM 1 C1 3.2342 2.4257 3.5525 C.ar 1 <0> -0.0915 2 C2 1.9701 1.8424 3.6004 C.ar 1 <0> -0.1215 3 C3 1.2912 1.5412 2.4580 C.ar 1 <0> -0.0793 4 C4 1.8711 1.8263 1.2142 C.ar 1 <0> -0.1243 5 C5 3.1599 2.4157 1.1657 C.ar 1 <0> -0.0135 6 C6 3.8298 2.7126 2.3609 C.ar 1 <0> -0.1156 7 C7 3.7218 2.6874 -0.0965 C.ar 1 <0> -0.1660 8 C8 3.0111 2.3702 -1.2127 C.ar 1 <0> 0.1015 9 N1 1.8086 1.8140 -1.1452 N.ar 1 <0> -0.5083 10 C9 1.2191 1.5307 -0.0014 C.ar 1 <0> 0.3539 11 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4756 12 H1 3.7498 2.6543 4.4735 H 1 <0> 0.1302 13 H2 1.5208 1.6257 4.5583 H 1 <0> 0.1302 14 H3 0.3116 1.0894 2.5106 H 1 <0> 0.1370 15 H4 4.8099 3.1656 2.3374 H 1 <0> 0.1351 16 H5 4.6992 3.1397 -0.1772 H 1 <0> 0.1433 17 H6 3.4389 2.5771 -2.1825 H 1 <0> 0.1596 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4050 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 15 1 13 7 8 ar 14 7 16 1 15 8 9 ar 16 8 17 1 17 9 10 ar 18 10 11 1 19 11 18 1 @MOLECULE ZINC01609498 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0331 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3622 3 C2 0.5984 -0.5997 -1.0427 C.2 1 <0> 0.4560 4 O2 1.0877 0.0699 -1.9214 O.2 1 <0> -0.4999 5 C3 0.6575 -2.1036 -1.1196 C.3 1 <0> -0.1134 6 C4 1.3848 -2.5205 -2.3995 C.3 1 <0> -0.0839 7 C5 1.4449 -4.0473 -2.4777 C.3 1 <0> -0.1838 8 C6 2.1612 -4.4580 -3.7383 C.2 1 <0> 0.4885 9 O3 2.5844 -3.6083 -4.5034 O.co2 1 <0> -0.6956 10 O4 2.3175 -5.6400 -3.9932 O.co2 1 <0> -0.7075 11 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0575 12 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0575 13 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0967 14 H4 1.1948 -2.4908 -0.2539 H 1 <0> 0.1008 15 H5 -0.3550 -2.5070 -1.1292 H 1 <0> 0.1008 16 H6 0.8476 -2.1333 -3.2653 H 1 <0> 0.0689 17 H7 2.3973 -2.1171 -2.3900 H 1 <0> 0.0689 18 H8 1.9821 -4.4346 -1.6119 H 1 <0> 0.0587 19 H9 0.4324 -4.4508 -2.4872 H 1 <0> 0.0587 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 14 1 10 5 15 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 2 18 8 10 1 @MOLECULE ZINC01578903 32 34 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-5-methyl-pyrimidine-2,4-dione @ATOM 1 C1 3.9552 -5.2925 -3.9550 C.3 1 <0> -0.0770 2 C2 3.9510 -4.5080 -2.6683 C.2 1 <0> -0.2717 3 C3 3.0551 -3.5166 -2.4744 C.2 1 <0> 0.1792 4 N1 3.0656 -2.8139 -1.3004 N.am 1 <0> -0.5337 5 C4 3.9634 -3.0981 -0.3395 C.2 1 <0> 0.6966 6 O1 3.9579 -2.4581 0.6942 O.2 1 <0> -0.5302 7 N2 4.8642 -4.0846 -0.5044 N.am 1 <0> -0.6630 8 H1 5.5193 -4.2875 0.2234 H 1 <0> 0.4354 9 C5 4.8868 -4.8003 -1.6469 C.2 1 <0> 0.5568 10 O2 5.7047 -5.6896 -1.7990 O.2 1 <0> -0.5195 11 C6 2.0939 -1.7379 -1.0901 C.3 1 <0> 0.2987 12 H2 1.5168 -1.5773 -2.0008 H 1 <0> 0.1373 13 C7 1.1457 -2.1041 0.0742 C.3 1 <0> -0.1544 14 C8 0.9649 -0.7279 0.7895 C.3 1 <0> 0.1059 15 H3 0.6820 -0.8057 1.8392 H 1 <0> 0.1136 16 C9 2.3720 -0.1391 0.5852 C.3 1 <0> -0.0071 17 H4 3.0409 -0.6241 1.2962 H 1 <0> 0.1093 18 O3 2.7773 -0.5277 -0.7259 O.3 1 <0> -0.3440 19 C10 2.4656 1.3476 0.8307 C.3 1 <0> 0.1010 20 O4 1.5418 2.0689 -0.0016 O.3 1 <0> -0.7184 21 P1 -0.0199 1.6169 0.0109 P.3 1 <0> 2.1599 22 O5 -0.7106 2.1267 -1.1946 O.2 1 <0> -1.0362 23 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7221 24 H5 4.6143 -4.8069 -4.6746 H 1 <0> 0.0687 25 H6 4.3106 -6.3048 -3.7622 H 1 <0> 0.0744 26 H7 2.9436 -5.3334 -4.3589 H 1 <0> 0.0698 27 H8 2.3340 -3.2792 -3.2425 H 1 <0> 0.1800 28 H9 1.6099 -2.8312 0.7404 H 1 <0> 0.0954 29 H10 0.1925 -2.4756 -0.3020 H 1 <0> 0.1098 30 H11 2.2391 1.5522 1.8771 H 1 <0> 0.0798 31 H12 3.4798 1.6828 0.6132 H 1 <0> 0.0966 32 O7 -0.7461 2.1573 1.3424 O.3 1 <0> -1.0904 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 23 1 24 14 16 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 32 1 @MOLECULE ZINC27645223 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14S,15R,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid @ATOM 1 C1 -0.2798 0.7819 -4.9114 C.3 1 <0> -0.1472 2 C2 0.1656 0.1583 -3.5872 C.3 1 <0> -0.1093 3 C3 -0.9022 -0.7819 -3.0903 C.2 1 <0> -0.1644 4 C4 -0.5970 -2.0200 -2.7905 C.2 1 <0> -0.1541 5 C5 0.8439 -2.4614 -2.7880 C.3 1 <0> -0.0897 6 C6 1.1772 -3.1072 -1.4416 C.3 1 <0> 0.1324 7 H1 0.8867 -2.4559 -0.6041 H 1 <0> 0.0583 8 C7 2.6692 -3.4423 -1.3921 C.3 1 <0> 0.0940 9 H2 2.9597 -4.0936 -2.2296 H 1 <0> 0.0555 10 C8 3.0025 -4.0881 -0.0457 C.3 1 <0> -0.1357 11 C9 4.4434 -4.5295 -0.0432 C.2 1 <0> -0.1781 12 C10 5.2293 -4.1947 0.9499 C.2 1 <0> -0.1326 13 C11 4.6602 -3.4993 2.1597 C.3 1 <0> -0.0856 14 C12 5.0395 -4.2626 3.4026 C.2 1 <0> -0.1674 15 C13 5.6279 -3.6448 4.3966 C.2 1 <0> -0.1385 16 C14 5.7690 -2.1445 4.3737 C.3 1 <0> -0.0852 17 C15 5.2124 -1.5681 5.6501 C.2 1 <0> -0.1744 18 C16 5.9500 -0.7750 6.3869 C.2 1 <0> -0.1385 19 C17 7.2961 -0.3177 5.8868 C.3 1 <0> -0.1050 20 C18 7.3999 1.2030 6.0200 C.3 1 <0> -0.0931 21 C19 8.7665 1.6672 5.5123 C.3 1 <0> -0.1584 22 C20 8.8688 3.1650 5.6435 C.2 1 <0> 0.4572 23 O1 7.9437 3.7964 6.0966 O.co2 1 <0> -0.6419 24 O2 9.9878 3.7977 5.2570 O.co2 1 <0> -0.7794 25 O3 3.4320 -2.2439 -1.5474 O.3 1 <0> -0.5920 26 O4 0.4144 -4.3056 -1.2863 O.3 1 <0> -0.5902 27 H3 0.4997 1.4682 -5.2740 H 1 <0> 0.0561 28 H4 -1.2160 1.3386 -4.7579 H 1 <0> 0.0535 29 H5 -0.4433 -0.0127 -5.6543 H 1 <0> 0.0532 30 H6 1.1018 -0.3984 -3.7407 H 1 <0> 0.0777 31 H7 0.3291 0.9529 -2.8443 H 1 <0> 0.0699 32 H8 -1.9379 -0.4284 -2.9794 H 1 <0> 0.1089 33 H9 -1.3925 -2.7375 -2.5406 H 1 <0> 0.1122 34 H10 1.0051 -3.1916 -3.5948 H 1 <0> 0.0724 35 H11 1.4949 -1.5892 -2.9474 H 1 <0> 0.1025 36 H12 2.8413 -3.3579 0.7611 H 1 <0> 0.0886 37 H13 2.3515 -4.9604 0.1138 H 1 <0> 0.0756 38 H14 4.8352 -5.1328 -0.8753 H 1 <0> 0.1107 39 H15 6.3046 -4.4211 0.9008 H 1 <0> 0.1133 40 H16 5.0639 -2.4778 2.2192 H 1 <0> 0.0898 41 H17 3.5642 -3.4561 2.0761 H 1 <0> 0.0806 42 H18 4.8223 -5.3385 3.4751 H 1 <0> 0.1079 43 H19 6.0190 -4.2211 5.2480 H 1 <0> 0.1107 44 H20 6.8323 -1.8776 4.2839 H 1 <0> 0.0887 45 H21 5.2149 -1.7371 3.5152 H 1 <0> 0.0810 46 H22 4.1868 -1.8134 5.9630 H 1 <0> 0.1059 47 H23 5.5869 -0.4428 7.3707 H 1 <0> 0.1099 48 H24 8.0894 -0.7930 6.4825 H 1 <0> 0.0665 49 H25 7.4107 -0.6019 4.8304 H 1 <0> 0.0717 50 H26 6.6066 1.6782 5.4243 H 1 <0> 0.0607 51 H27 7.2853 1.4872 7.0764 H 1 <0> 0.0604 52 H28 9.5597 1.1919 6.1080 H 1 <0> 0.0622 53 H29 8.8811 1.3830 4.4559 H 1 <0> 0.0618 54 H30 4.5311 -2.2864 -1.5379 H 1 <0> 0.4090 55 H31 0.5207 -4.9109 -0.3740 H 1 <0> 0.4018 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 1 19 8 10 1 20 8 25 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC01691392 22 21 0 0 0 SMALL USER_CHARGES 2-amino-4-methylsulfonyl-butanoic acid @ATOM 1 C1 0.5933 7.5714 -2.8147 C.3 1 <0> -0.6552 2 S1 0.6368 5.7743 -3.0580 S.o2 1 <0> 2.4276 3 O1 1.7679 5.4562 -3.8573 O.2 1 <0> -0.9312 4 O2 -0.6506 5.3467 -3.4811 O.2 1 <0> -0.9231 5 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.6414 6 C3 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1179 7 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.0091 8 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1438 9 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4520 10 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6123 11 H2 3.2870 3.1816 -0.1348 H 1 <0> 0.4367 12 H3 2.6024 4.5358 0.5458 H 1 <0> 0.4170 13 H4 1.5444 7.9050 -2.3996 H 1 <0> 0.1278 14 H5 0.4221 8.0637 -3.7720 H 1 <0> 0.1354 15 H6 -0.2126 7.8254 -2.1262 H 1 <0> 0.1306 16 H7 0.1116 5.4665 -0.7286 H 1 <0> 0.1471 17 H8 1.8686 5.5461 -1.0019 H 1 <0> 0.1238 18 H9 1.8055 3.3043 -2.0598 H 1 <0> 0.1017 19 H10 0.0485 3.2247 -1.7864 H 1 <0> 0.1299 20 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6956 21 N1 2.5594 3.5194 0.4930 N.4 1 <0> -0.6274 22 H11 2.7168 3.1284 1.4293 H 1 <0> 0.4397 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 5 16 1 10 5 17 1 11 6 7 1 12 6 18 1 13 6 19 1 14 7 8 1 15 7 9 1 16 7 21 1 17 9 10 2 18 9 20 1 19 11 21 1 20 12 21 1 21 21 22 1 @MOLECULE ZINC04521347 31 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]-pyrimidin-2-one @ATOM 1 C1 0.4710 3.1605 -5.2551 C.2 1 <0> -0.2963 2 C2 0.5263 3.3574 -3.9166 C.2 1 <0> 0.2037 3 N1 1.5260 4.1236 -3.3964 N.am 1 <0> -0.5270 4 C3 2.4448 4.6827 -4.2051 C.2 1 <0> 0.6375 5 O1 3.3299 5.3697 -3.7227 O.2 1 <0> -0.4856 6 N2 2.4070 4.4937 -5.5229 N.2 1 <0> -0.5930 7 C4 1.4524 3.7557 -6.0742 C.2 1 <0> 0.4525 8 N3 1.4204 3.5717 -7.4371 N.pl3 1 <0> -0.7520 9 C5 1.5973 4.3446 -1.9500 C.3 1 <0> 0.3081 10 H1 1.4741 5.4023 -1.7174 H 1 <0> 0.1313 11 C6 2.9114 3.8227 -1.3922 C.3 1 <0> -0.0114 12 H2 3.1500 2.8372 -1.7922 H 1 <0> 0.0985 13 C7 2.4980 3.7326 0.1213 C.3 1 <0> 0.0039 14 H3 2.3585 4.7522 0.4808 H 1 <0> 0.0948 15 C8 1.1449 3.0852 0.0077 C.3 1 <0> 0.1078 16 H4 0.5064 3.3988 0.8336 H 1 <0> 0.1259 17 O2 0.5977 3.5466 -1.2556 O.3 1 <0> -0.3569 18 C9 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0648 19 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5668 20 O4 3.6238 3.2014 0.7611 O.3 1 <0> -0.6374 21 P1 4.8566 3.9003 -0.0702 P.3 1 <0> 2.0737 22 O5 5.8014 2.8759 -0.5687 O.2 1 <0> -1.0243 23 O6 4.0745 4.6315 -1.3203 O.3 1 <0> -0.6102 24 H5 -0.3124 2.5566 -5.6886 H 1 <0> 0.1597 25 H6 -0.2136 2.9119 -3.2682 H 1 <0> 0.1840 26 H7 1.4951 2.5961 -7.6436 H 1 <0> 0.3692 27 H8 2.0969 3.9824 -7.9980 H 1 <0> 0.3740 28 H9 1.8401 1.2428 0.8812 H 1 <0> 0.0794 29 H10 1.8231 1.2523 -0.8987 H 1 <0> 0.0524 30 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3810 31 O7 5.6216 4.9866 0.8391 O.3 1 <0> -1.0413 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 23 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 31 1 @MOLECULE ZINC03791817 56 56 0 0 0 SMALL USER_CHARGES 7-[3,5-dihydroxy-2-(3-hydroxyocta-1,5-dienyl)cyclopentyl]hept-5-enoic acid @ATOM 1 C1 8.9453 7.8556 -0.8662 C.3 1 <0> -0.1471 2 C2 8.0163 7.0090 0.0064 C.3 1 <0> -0.1059 3 C3 7.2401 7.9085 0.9335 C.2 1 <0> -0.1625 4 C4 5.9340 7.8231 0.9875 C.2 1 <0> -0.1467 5 C5 5.2199 6.7197 0.2503 C.3 1 <0> -0.1288 6 C6 4.3102 5.9636 1.2206 C.3 1 <0> 0.1432 7 H1 3.6360 6.6669 1.7095 H 1 <0> 0.1067 8 C7 3.5049 4.9411 0.4610 C.2 1 <0> -0.1884 9 C8 3.5372 3.6822 0.8219 C.2 1 <0> -0.1364 10 C9 2.7319 2.6597 0.0622 C.3 1 <0> -0.0519 11 H2 2.2068 3.1377 -0.7647 H 1 <0> 0.0975 12 C10 3.6583 1.5474 -0.4710 C.3 1 <0> 0.1095 13 H3 4.5635 1.4828 0.1328 H 1 <0> 0.0622 14 C11 2.8188 0.2535 -0.3296 C.3 1 <0> -0.1922 15 C12 2.0720 0.4753 1.0091 C.3 1 <0> 0.1041 16 H4 2.7190 0.2371 1.8533 H 1 <0> 0.0620 17 C13 1.7233 1.9780 1.0033 C.3 1 <0> -0.0660 18 H5 1.8162 2.3867 2.0095 H 1 <0> 0.0808 19 C14 0.2992 2.1836 0.4830 C.3 1 <0> -0.0813 20 C15 -0.0674 3.6417 0.5853 C.2 1 <0> -0.1727 21 C16 -0.5157 4.2798 -0.4673 C.2 1 <0> -0.1416 22 C17 -0.8338 3.5208 -1.7297 C.3 1 <0> -0.1028 23 C18 -2.2610 3.8463 -2.1746 C.3 1 <0> -0.0908 24 C19 -2.5840 3.0757 -3.4563 C.3 1 <0> -0.1575 25 C20 -3.9898 3.3963 -3.8945 C.2 1 <0> 0.4576 26 O1 -4.6641 4.1626 -3.2481 O.co2 1 <0> -0.6422 27 O2 0.8817 -0.3142 1.0545 O.3 1 <0> -0.5536 28 O3 3.9858 1.7838 -1.8418 O.3 1 <0> -0.5581 29 O4 5.1080 5.3049 2.2064 O.3 1 <0> -0.5559 30 H6 9.6381 8.4071 -0.2306 H 1 <0> 0.0531 31 H7 9.5067 7.2050 -1.5367 H 1 <0> 0.0548 32 H8 8.3528 8.5577 -1.4528 H 1 <0> 0.0546 33 H9 8.6088 6.3069 0.5930 H 1 <0> 0.0669 34 H10 7.3235 6.4575 -0.6291 H 1 <0> 0.0748 35 H11 7.7607 8.6235 1.5534 H 1 <0> 0.1069 36 H12 5.3690 8.5435 1.5604 H 1 <0> 0.1084 37 H13 5.9523 6.0317 -0.1721 H 1 <0> 0.0812 38 H14 4.6192 7.1482 -0.5519 H 1 <0> 0.0823 39 H15 2.9012 5.2462 -0.3810 H 1 <0> 0.1186 40 H16 4.1409 3.3771 1.6638 H 1 <0> 0.1147 41 H17 3.4654 -0.6220 -0.2707 H 1 <0> 0.0686 42 H18 2.1129 0.1589 -1.1547 H 1 <0> 0.0900 43 H19 0.2438 1.8672 -0.5586 H 1 <0> 0.0798 44 H20 -0.3947 1.5918 1.0799 H 1 <0> 0.0794 45 H21 0.0395 4.1607 1.5264 H 1 <0> 0.1019 46 H22 -0.6573 5.3499 -0.4304 H 1 <0> 0.1043 47 H23 -0.1340 3.8100 -2.5137 H 1 <0> 0.0630 48 H24 -0.7470 2.4506 -1.5419 H 1 <0> 0.0717 49 H25 -2.9609 3.5571 -1.3906 H 1 <0> 0.0596 50 H26 -2.3479 4.9165 -2.3625 H 1 <0> 0.0586 51 H27 -1.8842 3.3649 -4.2403 H 1 <0> 0.0614 52 H28 -2.4972 2.0055 -3.2684 H 1 <0> 0.0615 53 H29 1.0422 -1.2677 1.0601 H 1 <0> 0.3753 54 H30 4.5667 1.1143 -2.2285 H 1 <0> 0.3764 55 H31 5.7327 4.6631 1.8421 H 1 <0> 0.3711 56 O5 -4.4928 2.8307 -5.0030 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 2 9 3 35 1 10 4 5 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 1 16 6 8 1 17 6 29 1 18 8 9 2 19 8 39 1 20 9 10 1 21 9 40 1 22 10 11 1 23 10 17 1 24 10 12 1 25 12 13 1 26 12 14 1 27 12 28 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 1 32 15 17 1 33 15 27 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 43 1 38 19 44 1 39 20 21 2 40 20 45 1 41 21 22 1 42 21 46 1 43 22 23 1 44 22 47 1 45 22 48 1 46 23 24 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 51 1 51 24 52 1 52 25 26 2 53 25 56 1 54 27 53 1 55 28 54 1 56 29 55 1 @MOLECULE ZINC04521348 31 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]-pyrimidin-2-one @ATOM 1 C1 0.0680 -0.1591 -3.6812 C.2 1 <0> -0.3189 2 C2 0.1418 0.3254 -2.4189 C.2 1 <0> 0.1922 3 N1 -0.0796 -0.5143 -1.3688 N.am 1 <0> -0.5301 4 C3 -0.3784 -1.8085 -1.5846 C.2 1 <0> 0.6603 5 O1 -0.5777 -2.5450 -0.6328 O.2 1 <0> -0.5131 6 N2 -0.4596 -2.2987 -2.8203 N.2 1 <0> -0.5654 7 C4 -0.2472 -1.5200 -3.8731 C.2 1 <0> 0.4616 8 N3 -0.3342 -2.0372 -5.1449 N.pl3 1 <0> -0.7574 9 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3008 10 H1 -0.7933 -0.4241 0.6177 H 1 <0> 0.1596 11 C6 1.3637 -0.3062 0.6061 C.3 1 <0> -0.0168 12 H2 1.3550 -0.1376 1.6830 H 1 <0> 0.1205 13 C7 2.1985 0.7879 -0.1526 C.3 1 <0> 0.0024 14 H3 2.2181 0.5086 -1.2060 H 1 <0> 0.0816 15 C8 1.2961 1.9830 -0.0098 C.3 1 <0> 0.0863 16 H4 1.4225 2.6544 -0.8591 H 1 <0> 0.1189 17 O2 -0.0544 1.4502 0.0126 O.3 1 <0> -0.3391 18 C9 1.5961 2.7194 1.2974 C.3 1 <0> 0.0700 19 O3 0.7725 3.8836 1.3881 O.3 1 <0> -0.5667 20 O4 3.4946 0.6576 0.3597 O.3 1 <0> -0.6344 21 P1 3.6220 -0.9668 0.5706 P.3 1 <0> 2.0756 22 O5 4.0373 -1.2859 1.9549 O.2 1 <0> -1.0211 23 O6 2.0856 -1.4848 0.2874 O.3 1 <0> -0.6231 24 H5 0.2441 0.4877 -4.5280 H 1 <0> 0.1568 25 H6 0.3775 1.3651 -2.2462 H 1 <0> 0.1721 26 H7 0.3345 -2.7730 -5.2520 H 1 <0> 0.3736 27 H8 -0.1784 -1.4654 -5.9127 H 1 <0> 0.3767 28 H9 1.3889 2.0611 2.1411 H 1 <0> 0.0576 29 H10 2.6453 3.0143 1.3157 H 1 <0> 0.0779 30 H11 0.9096 4.4006 2.1937 H 1 <0> 0.3820 31 O7 4.6465 -1.6071 -0.4935 O.3 1 <0> -1.0405 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 23 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 31 1 @MOLECULE ZINC01529416 31 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]-pyrimidin-2-one @ATOM 1 C1 -2.5430 -0.4049 3.4340 C.2 1 <0> -0.2985 2 C2 -1.5008 0.3546 3.0210 C.2 1 <0> 0.2194 3 N1 -1.6163 1.0755 1.8704 N.am 1 <0> -0.5049 4 C3 -2.7558 1.0371 1.1556 C.2 1 <0> 0.6606 5 O1 -2.8434 1.6927 0.1307 O.2 1 <0> -0.5348 6 N2 -3.7875 0.2906 1.5460 N.2 1 <0> -0.5972 7 C4 -3.7209 -0.4277 2.6593 C.2 1 <0> 0.4569 8 N3 -4.7947 -1.1909 3.0553 N.pl3 1 <0> -0.7527 9 C5 -0.4962 1.9012 1.4123 C.3 1 <0> 0.3023 10 H1 -0.7751 2.9548 1.3980 H 1 <0> 0.1225 11 C6 -0.0176 1.4435 0.0100 C.3 1 <0> -0.0007 12 H2 -0.6046 1.8619 -0.8076 H 1 <0> 0.1417 13 C7 1.4572 1.9161 -0.0016 C.3 1 <0> 0.0225 14 H3 1.5620 2.8393 -0.5714 H 1 <0> 0.1292 15 C8 1.8017 2.1340 1.4832 C.3 1 <0> 0.0785 16 H4 1.9885 3.1914 1.6706 H 1 <0> 0.1018 17 O2 0.6644 1.6931 2.2470 O.3 1 <0> -0.3589 18 C9 3.0354 1.3111 1.8595 C.3 1 <0> 0.0870 19 O3 3.4150 1.6096 3.2044 O.3 1 <0> -0.5734 20 O4 2.2938 0.8869 -0.5465 O.3 1 <0> -0.6535 21 P1 1.2779 -0.3127 -0.9689 P.3 1 <0> 2.0812 22 O5 1.8657 -1.6377 -0.6701 O.2 1 <0> -1.0287 23 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -0.6448 24 H5 -2.4730 -0.9844 4.3427 H 1 <0> 0.1600 25 H6 -0.5881 0.3889 3.5974 H 1 <0> 0.1819 26 H7 -4.5210 -2.1515 3.1041 H 1 <0> 0.3705 27 H8 -5.6036 -1.2046 2.5202 H 1 <0> 0.3731 28 H9 2.8038 0.2494 1.7744 H 1 <0> 0.0615 29 H10 3.8565 1.5589 1.1867 H 1 <0> 0.0784 30 H11 4.1921 1.1225 3.5111 H 1 <0> 0.3814 31 O7 0.8645 -0.2016 -2.5209 O.3 1 <0> -1.0622 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 23 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 31 1 @MOLECULE ZINC04521349 31 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]-pyrimidin-2-one @ATOM 1 C1 -1.2354 3.0472 0.0304 C.2 1 <0> -0.3260 2 C2 -2.4309 3.6830 0.0341 C.2 1 <0> 0.2118 3 N1 -3.5774 2.9465 0.0360 N.am 1 <0> -0.5266 4 C3 -3.5217 1.6021 0.0279 C.2 1 <0> 0.6501 5 O1 -4.5581 0.9587 0.0297 O.2 1 <0> -0.5243 6 N2 -2.3536 0.9623 0.0184 N.2 1 <0> -0.5733 7 C4 -1.2116 1.6374 0.0167 C.2 1 <0> 0.4622 8 N3 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7568 9 C5 -4.8773 3.6220 0.0463 C.3 1 <0> 0.2788 10 H1 -4.7324 4.6971 0.1525 H 1 <0> 0.1338 11 C6 -5.6267 3.3260 -1.2640 C.3 1 <0> 0.0251 12 H2 -5.1791 2.4847 -1.7932 H 1 <0> 0.1288 13 C7 -7.0649 2.9946 -0.7987 C.3 1 <0> 0.0122 14 H3 -7.5480 2.2508 -1.4323 H 1 <0> 0.1336 15 C8 -6.8574 2.5073 0.6480 C.3 1 <0> 0.1044 16 H4 -6.7409 1.4237 0.6625 H 1 <0> 0.1096 17 O2 -5.6664 3.1328 1.1323 O.3 1 <0> -0.3409 18 C9 -8.0515 2.9156 1.5129 C.3 1 <0> 0.0844 19 O3 -7.9042 2.3600 2.8212 O.3 1 <0> -0.5709 20 O4 -7.7907 4.2458 -0.7670 O.3 1 <0> -0.6507 21 P1 -7.1988 5.0019 -2.0872 P.3 1 <0> 2.0775 22 O5 -7.2898 6.4720 -1.9422 O.2 1 <0> -1.0264 23 O6 -5.6485 4.5096 -2.0760 O.3 1 <0> -0.6544 24 H5 -0.3143 3.6111 0.0332 H 1 <0> 0.1571 25 H6 -2.4752 4.7621 0.0402 H 1 <0> 0.1783 26 H7 0.0554 0.3907 0.8228 H 1 <0> 0.3709 27 H8 0.8223 1.4622 0.0021 H 1 <0> 0.3775 28 H9 -8.0950 4.0025 1.5826 H 1 <0> 0.0694 29 H10 -8.9712 2.5435 1.0616 H 1 <0> 0.0674 30 H11 -8.6271 2.5785 3.4251 H 1 <0> 0.3774 31 O7 -7.9524 4.5083 -3.4216 O.3 1 <0> -1.0601 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 23 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 31 1 @MOLECULE ZINC27645229 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14S,15S,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid @ATOM 1 C1 -4.4591 5.7043 5.4766 C.3 1 <0> -0.1478 2 C2 -4.4562 4.1744 5.4883 C.3 1 <0> -0.1067 3 C3 -5.1941 3.6614 4.2785 C.2 1 <0> -0.1529 4 C4 -4.6453 2.7495 3.5146 C.2 1 <0> -0.1587 5 C5 -3.3466 2.1046 3.9251 C.3 1 <0> -0.0907 6 C6 -3.5102 0.5834 3.9248 C.3 1 <0> 0.1323 7 H1 -3.9279 0.2274 2.9715 H 1 <0> 0.0597 8 C7 -2.1608 -0.0747 4.2196 C.3 1 <0> 0.0922 9 H2 -1.4185 0.1740 3.4469 H 1 <0> 0.0526 10 C8 -2.3476 -1.5883 4.3428 C.3 1 <0> -0.1376 11 C9 -1.0032 -2.2483 4.5107 C.2 1 <0> -0.1783 12 C10 -0.7913 -3.0550 5.5208 C.2 1 <0> -0.1329 13 C11 -1.9304 -3.4410 6.4288 C.3 1 <0> -0.0844 14 C12 -2.0138 -4.9430 6.5195 C.2 1 <0> -0.1676 15 C13 -2.0827 -5.5257 7.6907 C.2 1 <0> -0.1385 16 C14 -2.2305 -4.6938 8.9386 C.3 1 <0> -0.0853 17 C15 -3.4263 -5.1712 9.7218 C.2 1 <0> -0.1734 18 C16 -3.2977 -5.4852 10.9871 C.2 1 <0> -0.1393 19 C17 -2.0021 -5.2067 11.7046 C.3 1 <0> -0.1051 20 C18 -2.2853 -4.4026 12.9751 C.3 1 <0> -0.0926 21 C19 -0.9699 -4.1199 13.7036 C.3 1 <0> -0.1583 22 C20 -1.2489 -3.3279 14.9550 C.2 1 <0> 0.4572 23 O1 -2.3834 -3.0210 15.2353 O.co2 1 <0> -0.6418 24 O2 -0.2370 -2.9633 15.7581 O.co2 1 <0> -0.7795 25 O3 -1.6364 0.4418 5.4445 O.3 1 <0> -0.5825 26 O4 -4.4539 0.2056 4.9291 O.3 1 <0> -0.5813 27 H3 -3.9205 6.0787 6.3596 H 1 <0> 0.0559 28 H4 -5.4966 6.0692 5.4979 H 1 <0> 0.0527 29 H5 -3.9623 6.0649 4.5639 H 1 <0> 0.0523 30 H6 -3.4187 3.8095 5.4670 H 1 <0> 0.0773 31 H7 -4.9530 3.8137 6.4010 H 1 <0> 0.0708 32 H8 -6.1934 4.0526 4.0369 H 1 <0> 0.1068 33 H9 -5.1325 2.4545 2.5735 H 1 <0> 0.1045 34 H10 -2.5558 2.3885 3.2152 H 1 <0> 0.0778 35 H11 -3.0719 2.4437 4.9348 H 1 <0> 0.0978 36 H12 -2.9768 -1.8101 5.2174 H 1 <0> 0.0917 37 H13 -2.8340 -1.9729 3.4342 H 1 <0> 0.0738 38 H14 -0.1999 -2.0527 3.7851 H 1 <0> 0.1098 39 H15 0.2182 -3.4507 5.7063 H 1 <0> 0.1126 40 H16 -1.7583 -3.0221 7.4313 H 1 <0> 0.0904 41 H17 -2.8731 -3.0453 6.0230 H 1 <0> 0.0819 42 H18 -2.0168 -5.5500 5.6022 H 1 <0> 0.1074 43 H19 -2.0327 -6.6222 7.7633 H 1 <0> 0.1102 44 H20 -1.3249 -4.7933 9.5550 H 1 <0> 0.0884 45 H21 -2.3712 -3.6386 8.6614 H 1 <0> 0.0818 46 H22 -4.4071 -5.2560 9.2310 H 1 <0> 0.1061 47 H23 -4.1354 -5.9521 11.5258 H 1 <0> 0.1095 48 H24 -1.5196 -6.1582 11.9728 H 1 <0> 0.0657 49 H25 -1.3352 -4.6301 11.0467 H 1 <0> 0.0717 50 H26 -2.7677 -3.4511 12.7069 H 1 <0> 0.0609 51 H27 -2.9522 -4.9792 13.6330 H 1 <0> 0.0602 52 H28 -0.4875 -5.0714 13.9718 H 1 <0> 0.0620 53 H29 -0.3030 -3.5433 13.0458 H 1 <0> 0.0619 54 H30 -0.6670 0.0842 5.8219 H 1 <0> 0.4022 55 H31 -4.7027 -0.8554 5.0787 H 1 <0> 0.3972 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 1 19 8 10 1 20 8 25 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC18085052 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4677 0.0101 C.3 1 <0> 0.1190 2 C2 1.3997 1.9783 -0.0007 C.2 1 <0> 0.0523 3 N1 2.3670 1.2842 0.4932 N.2 1 <0> -0.3938 4 C3 2.1555 0.0512 1.0352 C.2 1 <0> -0.2215 5 C4 3.1224 -0.5703 1.8503 C.2 1 <0> 0.5761 6 O1 4.1795 -0.0152 2.1008 O.2 1 <0> -0.5126 7 N2 2.8494 -1.7969 2.3471 N.am 1 <0> -0.6586 8 H1 3.4999 -2.2438 2.9110 H 1 <0> 0.4161 9 C5 1.6681 -2.4094 2.0622 C.2 1 <0> 0.6742 10 N3 0.7534 -1.8369 1.3040 N.2 1 <0> -0.6132 11 C6 0.9547 -0.6280 0.7852 C.2 1 <0> 0.4654 12 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.7040 13 N5 1.4227 -3.6542 2.5763 N.pl3 1 <0> -0.8114 14 H2 -0.5257 1.8206 0.9077 H 1 <0> 0.0742 15 H3 -0.5428 1.8302 -0.8738 H 1 <0> 0.1050 16 H4 1.6097 2.9464 -0.4310 H 1 <0> 0.1664 17 H5 -0.6270 -0.5148 -0.5311 H 1 <0> 0.4156 18 H6 2.0865 -4.0876 3.1352 H 1 <0> 0.4192 19 H7 0.5850 -4.1028 2.3815 H 1 <0> 0.4315 @BOND 1 1 12 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 16 1 7 3 4 1 8 4 11 2 9 4 5 1 10 5 6 2 11 5 7 am 12 7 8 1 13 7 9 1 14 9 10 2 15 9 13 1 16 10 11 1 17 11 12 1 18 12 17 1 19 13 18 1 20 13 19 1 @MOLECULE ZINC04501410 13 12 0 0 0 SMALL USER_CHARGES (E)-2-methylbut-2-enedioic acid @ATOM 1 C1 3.7006 2.8917 0.0838 C.3 1 <0> -0.0770 2 C2 2.4231 3.6910 0.1001 C.2 1 <0> -0.1378 3 C3 1.2475 3.0827 -0.1267 C.2 1 <0> -0.1773 4 C4 1.1915 1.6149 -0.2689 C.2 1 <0> 0.4830 5 O1 2.2180 0.9659 -0.2753 O.co2 1 <0> -0.6360 6 C5 2.4640 5.1421 0.3653 C.2 1 <0> 0.4900 7 O2 1.4345 5.7862 0.3784 O.co2 1 <0> -0.6446 8 H1 3.8130 2.4061 -0.8855 H 1 <0> 0.0550 9 H2 4.5471 3.5560 0.2578 H 1 <0> 0.0452 10 H3 3.6657 2.1349 0.8675 H 1 <0> 0.0579 11 H4 0.3430 3.6677 -0.2052 H 1 <0> 0.1038 12 O3 0.0014 0.9948 -0.3914 O.co2 1 <0> -0.7871 13 O4 3.6436 5.7524 0.5929 O.co2 1 <0> -0.7752 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 12 1 11 6 7 2 12 6 13 1 @MOLECULE ZINC27645235 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14R,15R,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid @ATOM 1 C1 -11.0984 -5.8418 0.5015 C.3 1 <0> -0.1475 2 C2 -9.9285 -4.9313 0.8802 C.3 1 <0> -0.1087 3 C3 -10.2102 -4.2778 2.2086 C.2 1 <0> -0.1685 4 C4 -9.3274 -4.3492 3.1740 C.2 1 <0> -0.1516 5 C5 -7.9664 -4.9392 2.9083 C.3 1 <0> -0.0886 6 C6 -6.8865 -3.9476 3.3457 C.3 1 <0> 0.1318 7 H1 -7.0579 -2.9528 2.9087 H 1 <0> 0.0644 8 C7 -5.5089 -4.4921 2.9627 C.3 1 <0> 0.0918 9 H2 -5.4174 -4.6151 1.8734 H 1 <0> 0.0571 10 C8 -4.4232 -3.5628 3.5092 C.3 1 <0> -0.1356 11 C9 -3.0734 -4.0303 3.0291 C.2 1 <0> -0.1743 12 C10 -2.2703 -3.1951 2.4178 C.2 1 <0> -0.1369 13 C11 -2.6167 -1.7301 2.3495 C.3 1 <0> -0.0861 14 C12 -1.4589 -0.9155 2.8662 C.2 1 <0> -0.1668 15 C13 -0.9560 0.0465 2.1329 C.2 1 <0> -0.1386 16 C14 -1.6342 0.4481 0.8485 C.3 1 <0> -0.0853 17 C15 -1.8698 1.9366 0.8489 C.2 1 <0> -0.1746 18 C16 -1.4407 2.6680 -0.1496 C.2 1 <0> -0.1384 19 C17 -0.8594 2.0067 -1.3727 C.3 1 <0> -0.1054 20 C18 -1.5647 2.5366 -2.6228 C.3 1 <0> -0.0926 21 C19 -0.9745 1.8652 -3.8645 C.3 1 <0> -0.1585 22 C20 -1.6692 2.3871 -5.0958 C.2 1 <0> 0.4572 23 O1 -2.5463 3.2115 -4.9909 O.co2 1 <0> -0.6420 24 O2 -1.3135 1.9362 -6.3090 O.co2 1 <0> -0.7791 25 O3 -5.3417 -5.7982 3.5178 O.3 1 <0> -0.5855 26 O4 -6.9506 -3.7675 4.7618 O.3 1 <0> -0.5869 27 H3 -10.8928 -6.3188 -0.4681 H 1 <0> 0.0558 28 H4 -12.0192 -5.2444 0.4284 H 1 <0> 0.0542 29 H5 -11.2243 -6.6167 1.2720 H 1 <0> 0.0539 30 H6 -9.0077 -5.5287 0.9533 H 1 <0> 0.0751 31 H7 -9.8026 -4.1564 0.1097 H 1 <0> 0.0697 32 H8 -11.1570 -3.7409 2.3677 H 1 <0> 0.1093 33 H9 -9.5796 -3.9785 4.1785 H 1 <0> 0.1132 34 H10 -7.8557 -5.8755 3.4750 H 1 <0> 0.0857 35 H11 -7.8601 -5.1465 1.8333 H 1 <0> 0.0880 36 H12 -4.6043 -2.5380 3.1529 H 1 <0> 0.0853 37 H13 -4.4468 -3.5782 4.6088 H 1 <0> 0.0800 38 H14 -2.7625 -5.0728 3.1919 H 1 <0> 0.1108 39 H15 -1.3431 -3.5632 1.9544 H 1 <0> 0.1133 40 H16 -2.8248 -1.4508 1.3061 H 1 <0> 0.0889 41 H17 -3.5066 -1.5346 2.9659 H 1 <0> 0.0807 42 H18 -1.0361 -1.1287 3.8591 H 1 <0> 0.1087 43 H19 -0.0386 0.5612 2.4547 H 1 <0> 0.1110 44 H20 -0.9937 0.1785 -0.0042 H 1 <0> 0.0890 45 H21 -2.5978 -0.0756 0.7633 H 1 <0> 0.0805 46 H22 -2.4021 2.4089 1.6877 H 1 <0> 0.1062 47 H23 -1.5047 3.7648 -0.0953 H 1 <0> 0.1099 48 H24 0.2156 2.2315 -1.4351 H 1 <0> 0.0664 49 H25 -1.0030 0.9183 -1.3043 H 1 <0> 0.0716 50 H26 -2.6397 2.3118 -2.5603 H 1 <0> 0.0604 51 H27 -1.4211 3.6250 -2.6912 H 1 <0> 0.0605 52 H28 0.1005 2.0900 -3.9269 H 1 <0> 0.0623 53 H29 -1.1181 0.7768 -3.7960 H 1 <0> 0.0617 54 H30 -4.4070 -6.3526 3.3477 H 1 <0> 0.3990 55 H31 -6.2470 -3.0858 5.2619 H 1 <0> 0.3984 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 1 19 8 10 1 20 8 25 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC04348946 53 56 0 0 0 SMALL USER_CHARGES 5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one @ATOM 1 C1 -6.3976 5.4215 -4.0466 C.ar 1 <0> -0.0729 2 C2 -6.9241 5.9013 -5.2303 C.ar 1 <0> -0.1458 3 C3 -8.0641 6.6916 -5.2110 C.ar 1 <0> 0.1162 4 C4 -8.6759 6.9932 -4.0029 C.ar 1 <0> -0.1441 5 C5 -8.1487 6.5062 -2.8225 C.ar 1 <0> -0.0841 6 C6 -7.0124 5.7188 -2.8444 C.ar 1 <0> -0.1028 7 C7 -6.4395 5.1889 -1.5553 C.3 1 <0> 0.1458 8 H1 -7.2272 5.1299 -0.8042 H 1 <0> 0.0918 9 C8 -5.3302 6.1296 -1.0625 C.3 1 <0> -0.1834 10 C9 -4.7686 5.5310 0.2147 C.2 1 <0> 0.4014 11 O1 -4.4750 6.2224 1.1681 O.2 1 <0> -0.4283 12 C10 -4.5995 4.0739 0.2377 C.ar 1 <0> -0.3124 13 C11 -3.8622 3.4544 1.2591 C.ar 1 <0> 0.2443 14 C12 -3.7285 2.0776 1.2641 C.ar 1 <0> -0.2559 15 C13 -4.3199 1.3172 0.2625 C.ar 1 <0> 0.2125 16 C14 -5.0425 1.9254 -0.7559 C.ar 1 <0> -0.2038 17 C15 -5.1915 3.3010 -0.7782 C.ar 1 <0> 0.2298 18 O2 -5.8932 3.8887 -1.7757 O.3 1 <0> -0.2968 19 O3 -4.1853 -0.0327 0.2765 O.3 1 <0> -0.3215 20 C16 -3.4255 -0.5980 1.3466 C.3 1 <0> 0.2114 21 H2 -3.8380 -0.2670 2.2997 H 1 <0> 0.1195 22 C17 -3.4881 -2.1255 1.2661 C.3 1 <0> 0.0680 23 H3 -4.5282 -2.4497 1.3009 H 1 <0> 0.0786 24 C18 -2.8522 -2.5861 -0.0491 C.3 1 <0> 0.0811 25 H4 -3.4269 -2.1950 -0.8887 H 1 <0> 0.0865 26 C19 -1.4159 -2.0586 -0.1213 C.3 1 <0> 0.0926 27 H5 -0.9740 -2.3350 -1.0786 H 1 <0> 0.0733 28 C20 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1028 29 H6 -1.9865 -0.1017 -0.8211 H 1 <0> 0.0848 30 O4 -2.0654 -0.1722 1.2425 O.3 1 <0> -0.3468 31 C21 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0897 32 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5677 33 O6 -0.6459 -2.6228 0.9422 O.3 1 <0> -0.5323 34 O7 -2.8400 -4.0142 -0.0998 O.3 1 <0> -0.5512 35 O8 -2.7740 -2.6926 2.3662 O.3 1 <0> -0.5132 36 O9 -3.2848 4.2003 2.2335 O.3 1 <0> -0.4775 37 O10 -8.5811 7.1691 -6.3736 O.3 1 <0> -0.4991 38 H7 -5.5073 4.8102 -4.0607 H 1 <0> 0.1339 39 H8 -6.4460 5.6651 -6.1695 H 1 <0> 0.1331 40 H9 -9.5633 7.6084 -3.9852 H 1 <0> 0.1343 41 H10 -8.6244 6.7409 -1.8818 H 1 <0> 0.1320 42 H11 -4.6200 6.2030 -1.7626 H 1 <0> 0.1031 43 H12 -5.7440 7.1175 -0.8602 H 1 <0> 0.1136 44 H13 -3.1643 1.5931 2.0473 H 1 <0> 0.1506 45 H14 -5.4930 1.3225 -1.5304 H 1 <0> 0.1487 46 H15 0.5123 -0.3556 -0.8948 H 1 <0> 0.0626 47 H16 0.5293 -0.3651 0.8851 H 1 <0> 0.0688 48 H17 0.8606 1.8301 0.0037 H 1 <0> 0.3830 49 H18 -0.5921 -3.5880 0.9196 H 1 <0> 0.3852 50 H19 -3.7183 -4.4167 -0.0585 H 1 <0> 0.3863 51 H20 -3.1231 -2.4425 3.2326 H 1 <0> 0.3779 52 H21 -2.3840 4.4860 2.0284 H 1 <0> 0.4022 53 H22 -8.2286 8.0304 -6.6363 H 1 <0> 0.3942 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 42 1 18 9 43 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 36 1 25 14 15 ar 26 14 44 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 45 1 31 17 18 1 32 19 20 1 33 20 21 1 34 20 30 1 35 20 22 1 36 22 23 1 37 22 24 1 38 22 35 1 39 24 25 1 40 24 26 1 41 24 34 1 42 26 27 1 43 26 28 1 44 26 33 1 45 28 29 1 46 28 30 1 47 28 31 1 48 31 32 1 49 31 46 1 50 31 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 @MOLECULE ZINC08586495 45 46 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.7910 -3.1913 0.0633 C.3 1 <0> 0.0913 2 C2 2.9528 -1.8947 -0.7327 C.3 1 <0> 0.1102 3 H1 2.6370 -2.0589 -1.7629 H 1 <0> 0.0753 4 C3 4.4212 -1.4624 -0.7112 C.3 1 <0> 0.0919 5 H2 5.0320 -2.2228 -1.1979 H 1 <0> 0.0708 6 C4 4.5650 -0.1331 -1.4586 C.3 1 <0> 0.0784 7 H3 4.2842 -0.2697 -2.5030 H 1 <0> 0.0763 8 C5 3.6436 0.9058 -0.8120 C.3 1 <0> 0.0676 9 H4 3.6981 1.8395 -1.3717 H 1 <0> 0.0654 10 C6 2.2052 0.3820 -0.8296 C.3 1 <0> 0.2231 11 H5 1.8796 0.2478 -1.8611 H 1 <0> 0.0534 12 O1 2.1475 -0.8710 -0.1448 O.3 1 <0> -0.3513 13 O2 1.3480 1.3213 -0.1776 O.3 1 <0> -0.3267 14 C7 -0.0444 1.0310 -0.3161 C.3 1 <0> 0.0813 15 H6 -0.2152 0.3860 -1.1780 H 1 <0> 0.0945 16 C8 -0.8591 2.3368 -0.4473 C.3 1 <0> 0.0775 17 H7 -1.7165 2.1849 -1.1030 H 1 <0> 0.0948 18 O3 -1.2996 2.6335 0.8958 O.3 1 <0> -0.3468 19 C9 -1.6754 1.3595 1.4630 C.3 1 <0> 0.2368 20 C10 -0.5904 0.3716 0.9701 C.3 1 <0> 0.0915 21 H8 -1.0312 -0.5993 0.7440 H 1 <0> 0.0904 22 O4 0.4473 0.2374 1.9434 O.3 1 <0> -0.5102 23 C11 -1.6731 1.4354 2.9911 C.3 1 <0> 0.0618 24 O5 -2.6301 2.4056 3.4213 O.3 1 <0> -0.5635 25 O6 -2.9636 0.9638 0.9875 O.3 1 <0> -0.5601 26 C12 0.0261 3.4658 -0.9790 C.3 1 <0> 0.0922 27 O7 -0.7715 4.6293 -1.2072 O.3 1 <0> -0.5680 28 O8 4.0528 1.1325 0.5382 O.3 1 <0> -0.5199 29 O9 5.9201 0.3140 -1.3825 O.3 1 <0> -0.5477 30 O10 4.8511 -1.2985 0.6417 O.3 1 <0> -0.5266 31 O11 1.4447 -3.6563 -0.0522 O.3 1 <0> -0.5694 32 H9 3.4713 -3.9466 -0.3302 H 1 <0> 0.0609 33 H10 3.0223 -3.0050 1.1121 H 1 <0> 0.0696 34 H11 0.1595 -0.1710 2.7713 H 1 <0> 0.3741 35 H12 -1.9333 0.4607 3.4037 H 1 <0> 0.0660 36 H13 -0.6813 1.7243 3.3391 H 1 <0> 0.0749 37 H14 -2.6829 2.5070 4.3815 H 1 <0> 0.3864 38 H15 -3.6753 1.5735 1.2261 H 1 <0> 0.3948 39 H16 0.8015 3.6945 -0.2479 H 1 <0> 0.0648 40 H17 0.4897 3.1539 -1.9149 H 1 <0> 0.0578 41 H18 -0.2746 5.3866 -1.5458 H 1 <0> 0.3825 42 H19 3.5091 1.7773 1.0110 H 1 <0> 0.3820 43 H20 6.0837 1.1525 -1.8357 H 1 <0> 0.3857 44 H21 5.7742 -1.0246 0.7306 H 1 <0> 0.3834 45 H22 1.2693 -4.4767 0.4287 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 20 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 19 20 1 29 19 23 1 30 19 25 1 31 20 21 1 32 20 22 1 33 22 34 1 34 23 24 1 35 23 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC08586496 45 46 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.1351 3.5491 -0.0184 C.3 1 <0> 0.0877 2 C2 1.2791 2.0260 0.0007 C.3 1 <0> 0.0975 3 H1 1.8242 1.7010 -0.8855 H 1 <0> 0.1102 4 C3 2.0458 1.6014 1.2560 C.3 1 <0> 0.0932 5 H2 1.5222 1.9611 2.1417 H 1 <0> 0.0740 6 C4 2.1334 0.0727 1.2986 C.3 1 <0> 0.0863 7 H3 2.6292 -0.2386 2.2181 H 1 <0> 0.0658 8 C5 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0575 9 H4 0.1664 -0.1941 2.1430 H 1 <0> 0.0857 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2048 11 H5 -1.0204 -0.3814 -0.0107 H 1 <0> 0.0998 12 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3732 13 O2 0.6946 -0.4649 -1.1599 O.3 1 <0> -0.3212 14 C7 0.0448 -0.1406 -2.3906 C.3 1 <0> 0.0711 15 H6 -0.5713 0.7517 -2.2797 H 1 <0> 0.1024 16 C8 -0.7987 -1.3360 -2.9025 C.3 1 <0> 0.0572 17 H7 -1.5473 -0.9985 -3.6193 H 1 <0> 0.0904 18 O3 0.1758 -2.1845 -3.5465 O.3 1 <0> -0.3472 19 C9 1.0819 -1.3213 -4.2537 C.3 1 <0> 0.2436 20 C10 1.0774 0.0391 -3.5299 C.3 1 <0> 0.1053 21 H8 0.7635 0.8330 -4.2076 H 1 <0> 0.0958 22 O4 2.3705 0.3241 -2.9926 O.3 1 <0> -0.5161 23 C11 2.4910 -1.9170 -4.2329 C.3 1 <0> 0.0666 24 O5 2.4853 -3.1776 -4.9059 O.3 1 <0> -0.5674 25 O6 0.6416 -1.1553 -5.6030 O.3 1 <0> -0.5629 26 C12 -1.4614 -2.0675 -1.7335 C.3 1 <0> 0.0841 27 O7 -2.3231 -3.0897 -2.2382 O.3 1 <0> -0.5627 28 O8 0.7892 -1.9370 1.2235 O.3 1 <0> -0.5454 29 O9 2.8761 -0.3952 0.1710 O.3 1 <0> -0.5188 30 O10 3.3630 2.1544 1.2224 O.3 1 <0> -0.5421 31 O11 0.5220 3.9542 -1.2440 O.3 1 <0> -0.5663 32 H9 0.5151 3.8660 0.8201 H 1 <0> 0.0486 33 H10 2.1202 4.0082 0.0642 H 1 <0> 0.0718 34 H11 3.0568 0.4462 -3.6629 H 1 <0> 0.3765 35 H12 3.1796 -1.2390 -4.7372 H 1 <0> 0.0610 36 H13 2.8107 -2.0578 -3.2004 H 1 <0> 0.0767 37 H14 3.3479 -3.6139 -4.9313 H 1 <0> 0.3851 38 H15 0.6215 -1.9761 -6.1140 H 1 <0> 0.3938 39 H16 -0.6934 -2.5176 -1.1043 H 1 <0> 0.0659 40 H17 -2.0441 -1.3590 -1.1449 H 1 <0> 0.0546 41 H18 -2.7777 -3.5956 -1.5509 H 1 <0> 0.3820 42 H19 -0.0730 -2.3735 1.1915 H 1 <0> 0.3830 43 H20 2.9654 -1.3572 0.1306 H 1 <0> 0.3813 44 H21 3.9070 1.9215 1.9872 H 1 <0> 0.3832 45 H22 0.3991 4.9099 -1.3252 H 1 <0> 0.3810 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 20 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 19 20 1 29 19 23 1 30 19 25 1 31 20 21 1 32 20 22 1 33 22 34 1 34 23 24 1 35 23 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC01532693 25 25 0 0 0 SMALL USER_CHARGES 4-[(Z)-3-hydroxyprop-1-enyl]-2-methoxy-phenol @ATOM 1 C1 -1.1000 3.3091 -0.7085 C.3 1 <0> 0.0233 2 O1 -1.1504 1.9092 -0.4256 O.3 1 <0> -0.3061 3 C2 0.0316 1.2889 -0.1656 C.ar 1 <0> 0.1027 4 C3 1.2110 2.0106 -0.1885 C.ar 1 <0> -0.1923 5 C4 2.4229 1.3697 0.0730 C.ar 1 <0> -0.0313 6 C5 2.4394 0.0033 0.3565 C.ar 1 <0> -0.1255 7 C6 1.2595 -0.7112 0.3774 C.ar 1 <0> -0.1051 8 C7 0.0550 -0.0745 0.1180 C.ar 1 <0> 0.0766 9 O2 -1.1053 -0.7828 0.1402 O.3 1 <0> -0.4861 10 C8 3.6860 2.1363 0.0493 C.2 1 <0> -0.1129 11 C9 3.7064 3.3937 0.4697 C.2 1 <0> -0.1374 12 C10 2.4920 3.9844 1.1386 C.3 1 <0> 0.0908 13 O3 2.8969 4.7293 2.2889 O.3 1 <0> -0.5705 14 H1 -0.6735 3.8370 0.1445 H 1 <0> 0.0537 15 H2 -0.4798 3.4798 -1.5885 H 1 <0> 0.0565 16 H3 -2.1080 3.6781 -0.8972 H 1 <0> 0.1044 17 H4 1.1943 3.0678 -0.4087 H 1 <0> 0.1369 18 H5 3.3760 -0.4948 0.5593 H 1 <0> 0.1334 19 H6 1.2738 -1.7686 0.5967 H 1 <0> 0.1396 20 H7 -1.3491 -1.1651 -0.7139 H 1 <0> 0.3882 21 H8 4.5925 1.6724 -0.3105 H 1 <0> 0.1328 22 H9 4.5934 3.9945 0.3328 H 1 <0> 0.1267 23 H10 1.9779 4.6449 0.4404 H 1 <0> 0.0532 24 H11 1.8190 3.1828 1.4431 H 1 <0> 0.0654 25 H12 2.1648 5.1388 2.7700 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 2 19 10 21 1 20 11 12 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 @MOLECULE ZINC27645241 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14R,15S,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid @ATOM 1 C1 -11.1732 -5.4178 0.4449 C.3 1 <0> -0.1477 2 C2 -10.0329 -4.5371 0.9595 C.3 1 <0> -0.1066 3 C3 -10.2807 -4.1878 2.4044 C.2 1 <0> -0.1572 4 C4 -9.3490 -4.4036 3.2996 C.2 1 <0> -0.1539 5 C5 -7.9751 -4.8455 2.8657 C.3 1 <0> -0.0898 6 C6 -6.9255 -3.9031 3.4583 C.3 1 <0> 0.1334 7 H1 -7.0587 -3.7901 4.5444 H 1 <0> 0.0553 8 C7 -5.5261 -4.4222 3.1219 C.3 1 <0> 0.0929 9 H2 -5.3929 -4.5350 2.0358 H 1 <0> 0.0594 10 C8 -4.4765 -3.4799 3.7145 C.3 1 <0> -0.1344 11 C9 -3.1026 -3.9217 3.2806 C.2 1 <0> -0.1756 12 C10 -2.2916 -3.0689 2.7052 C.2 1 <0> -0.1357 13 C11 -2.6593 -1.6092 2.6349 C.3 1 <0> -0.0854 14 C12 -1.5346 -0.7800 3.1994 C.2 1 <0> -0.1676 15 C13 -1.0212 0.1957 2.4920 C.2 1 <0> -0.1378 16 C14 -1.6587 0.5963 1.1866 C.3 1 <0> -0.0854 17 C15 -1.9185 2.0808 1.1892 C.2 1 <0> -0.1743 18 C16 -1.4654 2.8268 0.2123 C.2 1 <0> -0.1386 19 C17 -0.8291 2.1846 -0.9934 C.3 1 <0> -0.1054 20 C18 -1.4970 2.7128 -2.2646 C.3 1 <0> -0.0927 21 C19 -0.8510 2.0608 -3.4887 C.3 1 <0> -0.1585 22 C20 -1.5088 2.5811 -4.7408 C.2 1 <0> 0.4572 23 O1 -2.4026 3.3904 -4.6621 O.co2 1 <0> -0.6419 24 O2 -1.1018 2.1455 -5.9434 O.co2 1 <0> -0.7793 25 O3 -5.3578 -5.7298 3.6733 O.3 1 <0> -0.5947 26 O4 -7.0938 -2.5956 2.9069 O.3 1 <0> -0.5840 27 H3 -10.9923 -5.6727 -0.6097 H 1 <0> 0.0556 28 H4 -12.1251 -4.8735 0.5325 H 1 <0> 0.0535 29 H5 -11.2221 -6.3404 1.0420 H 1 <0> 0.0531 30 H6 -9.0810 -5.0814 0.8719 H 1 <0> 0.0748 31 H7 -9.9840 -3.6145 0.3624 H 1 <0> 0.0702 32 H8 -11.2440 -3.7516 2.7073 H 1 <0> 0.1077 33 H9 -9.5695 -4.2623 4.3680 H 1 <0> 0.1061 34 H10 -7.7903 -5.8700 3.2209 H 1 <0> 0.0917 35 H11 -7.9117 -4.8210 1.7678 H 1 <0> 0.0838 36 H12 -4.6614 -2.4553 3.3594 H 1 <0> 0.0858 37 H13 -4.5398 -3.5044 4.8124 H 1 <0> 0.0769 38 H14 -2.7808 -4.9603 3.4471 H 1 <0> 0.1106 39 H15 -1.3422 -3.4183 2.2733 H 1 <0> 0.1134 40 H16 -2.8339 -1.3252 1.5866 H 1 <0> 0.0901 41 H17 -3.5741 -1.4329 3.2198 H 1 <0> 0.0802 42 H18 -1.1448 -0.9941 4.2055 H 1 <0> 0.1082 43 H19 -0.1248 0.7226 2.8508 H 1 <0> 0.1108 44 H20 -0.9833 0.3437 0.3560 H 1 <0> 0.0889 45 H21 -2.6098 0.0578 1.0625 H 1 <0> 0.0813 46 H22 -2.4886 2.5379 2.0114 H 1 <0> 0.1063 47 H23 -1.5494 3.9220 0.2721 H 1 <0> 0.1098 48 H24 0.2436 2.4273 -1.0148 H 1 <0> 0.0661 49 H25 -0.9572 1.0935 -0.9381 H 1 <0> 0.0717 50 H26 -2.5697 2.4702 -2.2431 H 1 <0> 0.0607 51 H27 -1.3689 3.8039 -2.3199 H 1 <0> 0.0604 52 H28 0.2217 2.3034 -3.5101 H 1 <0> 0.0622 53 H29 -0.9791 0.9697 -3.4335 H 1 <0> 0.0617 54 H30 -4.4085 -6.2677 3.5334 H 1 <0> 0.4053 55 H31 -6.4258 -1.7782 3.2160 H 1 <0> 0.4015 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 6 8 1 17 6 26 1 18 8 9 1 19 8 10 1 20 8 25 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC04348951 53 56 0 0 0 SMALL USER_CHARGES 5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one @ATOM 1 C1 -1.2257 2.1766 0.0197 C.ar 1 <0> -0.0723 2 C2 -1.2471 3.5578 0.0331 C.ar 1 <0> -0.1463 3 C3 -0.0559 4.2689 0.0251 C.ar 1 <0> 0.1169 4 C4 1.1542 3.5905 0.0099 C.ar 1 <0> -0.1443 5 C5 1.1702 2.2092 0.0027 C.ar 1 <0> -0.0829 6 C6 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1031 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1459 8 H1 0.9687 -0.3528 -0.3615 H 1 <0> 0.0916 9 C8 -0.2287 -0.5276 1.4271 C.3 1 <0> -0.1826 10 C9 -0.2320 -2.0440 1.3531 C.2 1 <0> 0.4006 11 O1 0.3010 -2.7255 2.2044 O.2 1 <0> -0.4279 12 C10 -0.9130 -2.6434 0.2002 C.ar 1 <0> -0.3120 13 C11 -1.1926 -4.0188 0.1690 C.ar 1 <0> 0.2442 14 C12 -1.8269 -4.5602 -0.9346 C.ar 1 <0> -0.2562 15 C13 -2.1854 -3.7447 -2.0012 C.ar 1 <0> 0.2121 16 C14 -1.9150 -2.3827 -1.9740 C.ar 1 <0> -0.2038 17 C15 -1.2829 -1.8200 -0.8792 C.ar 1 <0> 0.2299 18 O2 -1.0326 -0.4898 -0.8531 O.3 1 <0> -0.2969 19 O3 -2.8054 -4.2847 -3.0804 O.3 1 <0> -0.3218 20 C16 -3.0557 -5.6913 -3.0484 C.3 1 <0> 0.2112 21 H2 -3.6174 -5.9401 -2.1480 H 1 <0> 0.1187 22 C17 -3.8660 -6.0939 -4.2833 C.3 1 <0> 0.0680 23 H3 -4.7955 -5.5251 -4.3103 H 1 <0> 0.0785 24 C18 -3.0455 -5.7963 -5.5421 C.3 1 <0> 0.0811 25 H4 -2.8616 -4.7242 -5.6124 H 1 <0> 0.0864 26 C19 -1.7097 -6.5407 -5.4553 C.3 1 <0> 0.0927 27 H5 -1.0965 -6.2908 -6.3211 H 1 <0> 0.0732 28 C20 -0.9826 -6.1209 -4.1751 C.3 1 <0> 0.1034 29 H6 -0.7646 -5.0537 -4.2143 H 1 <0> 0.0845 30 O4 -1.8128 -6.3966 -3.0451 O.3 1 <0> -0.3459 31 C21 0.3255 -6.9047 -4.0508 C.3 1 <0> 0.0890 32 O5 1.0591 -6.4309 -2.9197 O.3 1 <0> -0.5652 33 O6 -1.9488 -7.9494 -5.4301 O.3 1 <0> -0.5321 34 O7 -3.7640 -6.2365 -6.6962 O.3 1 <0> -0.5512 35 O8 -4.1623 -7.4906 -4.2255 O.3 1 <0> -0.5132 36 O9 -0.8423 -4.8109 1.2125 O.3 1 <0> -0.4743 37 O10 -0.0743 5.6278 0.0316 O.3 1 <0> -0.4992 38 H7 -2.1528 1.6226 0.0207 H 1 <0> 0.1334 39 H8 -2.1903 4.0836 0.0445 H 1 <0> 0.1332 40 H9 2.0828 4.1418 0.0032 H 1 <0> 0.1345 41 H10 2.1119 1.6806 -0.0091 H 1 <0> 0.1319 42 H11 0.5042 -0.2022 2.0245 H 1 <0> 0.1017 43 H12 -1.1884 -0.1721 1.8023 H 1 <0> 0.1145 44 H13 -2.0440 -5.6177 -0.9673 H 1 <0> 0.1506 45 H14 -2.1994 -1.7607 -2.8099 H 1 <0> 0.1484 46 H15 0.1034 -7.9641 -3.9220 H 1 <0> 0.0683 47 H16 0.9199 -6.7652 -4.9538 H 1 <0> 0.0620 48 H17 1.9017 -6.8840 -2.7795 H 1 <0> 0.3833 49 H18 -2.4111 -8.2839 -6.2107 H 1 <0> 0.3849 50 H19 -4.6246 -5.8104 -6.8100 H 1 <0> 0.3860 51 H20 -4.6769 -7.7518 -3.4496 H 1 <0> 0.3775 52 H21 -1.5248 -4.8898 1.8929 H 1 <0> 0.3989 53 H22 -0.0884 6.0252 -0.8498 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 42 1 18 9 43 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 36 1 25 14 15 ar 26 14 44 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 45 1 31 17 18 1 32 19 20 1 33 20 21 1 34 20 30 1 35 20 22 1 36 22 23 1 37 22 24 1 38 22 35 1 39 24 25 1 40 24 26 1 41 24 34 1 42 26 27 1 43 26 28 1 44 26 33 1 45 28 29 1 46 28 30 1 47 28 31 1 48 31 32 1 49 31 46 1 50 31 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 56 37 53 1 @MOLECULE ZINC27645250 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17S,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -4.6627 6.0444 -4.2121 C.3 1 <0> -0.1510 2 C2 -3.8083 5.0592 -3.4118 C.3 1 <0> -0.1124 3 C3 -2.9099 5.8323 -2.4443 C.3 1 <0> 0.1257 4 H1 -2.3483 6.6215 -2.9657 H 1 <0> 0.0567 5 C4 -1.9680 4.8581 -1.7339 C.3 1 <0> 0.0936 6 H2 -2.5297 4.0690 -1.2125 H 1 <0> 0.0557 7 C5 -1.0696 5.6311 -0.7664 C.3 1 <0> -0.1364 8 C6 -0.2280 4.6608 0.0218 C.2 1 <0> -0.1768 9 C7 1.0741 4.8005 0.0559 C.2 1 <0> -0.1353 10 C8 1.7169 6.0220 -0.5489 C.3 1 <0> -0.0842 11 C9 2.6048 6.6813 0.4747 C.2 1 <0> -0.1639 12 C10 3.8416 6.9868 0.1694 C.2 1 <0> -0.1424 13 C11 4.3319 6.8187 -1.2456 C.3 1 <0> -0.0858 14 C12 4.9220 8.1179 -1.7305 C.2 1 <0> -0.1655 15 C13 6.1332 8.1416 -2.2288 C.2 1 <0> -0.1403 16 C14 6.8694 6.8512 -2.4815 C.3 1 <0> -0.0852 17 C15 7.3521 6.8193 -3.9088 C.2 1 <0> -0.1737 18 C16 8.6182 6.6045 -4.1674 C.2 1 <0> -0.1392 19 C17 9.5639 6.2405 -3.0520 C.3 1 <0> -0.1051 20 C18 10.3570 4.9919 -3.4429 C.3 1 <0> -0.0929 21 C19 11.3171 4.6223 -2.3105 C.3 1 <0> -0.1585 22 C20 12.0983 3.3924 -2.6955 C.2 1 <0> 0.4572 23 O1 11.9068 2.8656 -3.7659 O.co2 1 <0> -0.6421 24 O2 13.0069 2.8823 -1.8494 O.co2 1 <0> -0.7794 25 O3 -1.1590 4.1864 -2.7016 O.3 1 <0> -0.5926 26 O4 -3.7188 6.5040 -1.4766 O.3 1 <0> -0.5903 27 H3 -5.3086 5.4886 -4.9077 H 1 <0> 0.0533 28 H4 -4.0072 6.7202 -4.7809 H 1 <0> 0.0518 29 H5 -5.2865 6.6326 -3.5230 H 1 <0> 0.0601 30 H6 -4.4638 4.3834 -2.8430 H 1 <0> 0.0656 31 H7 -3.1845 4.4709 -4.1009 H 1 <0> 0.0854 32 H8 -0.4142 6.3070 -1.3352 H 1 <0> 0.0879 33 H9 -1.6934 6.2193 -0.0773 H 1 <0> 0.0756 34 H10 -0.7071 3.8352 0.5685 H 1 <0> 0.1115 35 H11 1.6982 4.0262 0.5260 H 1 <0> 0.1142 36 H12 2.3192 5.7259 -1.4204 H 1 <0> 0.0882 37 H13 0.9357 6.7285 -0.8661 H 1 <0> 0.0814 38 H14 2.2144 6.9060 1.4782 H 1 <0> 0.1095 39 H15 4.5222 7.3660 0.9459 H 1 <0> 0.1124 40 H16 5.1008 6.0327 -1.2763 H 1 <0> 0.0883 41 H17 3.4902 6.5337 -1.8939 H 1 <0> 0.0819 42 H18 4.3356 9.0463 -1.6660 H 1 <0> 0.1080 43 H19 6.6129 9.1034 -2.4628 H 1 <0> 0.1104 44 H20 7.7311 6.7815 -1.8014 H 1 <0> 0.0884 45 H21 6.1928 6.0022 -2.3042 H 1 <0> 0.0809 46 H22 6.6413 6.9764 -4.7334 H 1 <0> 0.1061 47 H23 8.9911 6.6898 -5.1987 H 1 <0> 0.1098 48 H24 10.2581 7.0748 -2.8730 H 1 <0> 0.0664 49 H25 8.9898 6.0383 -2.1358 H 1 <0> 0.0718 50 H26 9.6627 4.1577 -3.6219 H 1 <0> 0.0605 51 H27 10.9312 5.1941 -4.3591 H 1 <0> 0.0604 52 H28 12.0114 5.4565 -2.1315 H 1 <0> 0.0622 53 H29 10.7429 4.4201 -1.3943 H 1 <0> 0.0617 54 H30 -0.4163 3.4428 -2.3768 H 1 <0> 0.4085 55 H31 -3.2462 7.1148 -0.6933 H 1 <0> 0.4022 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 5 1 10 3 26 1 11 5 6 1 12 5 7 1 13 5 25 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 9 2 18 8 34 1 19 9 10 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC00388611 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1198 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5024 3 C2 -1.1175 -0.8430 0.0026 C.2 1 <0> -0.2142 4 C3 -0.6331 -2.1612 -0.0077 C.2 1 <0> 0.4295 5 N2 0.7420 -2.0793 -0.0140 N.am 1 <0> -0.6248 6 H1 1.3517 -2.8337 -0.0215 H 1 <0> 0.4290 7 C4 1.1019 -0.7825 -0.0131 C.2 1 <0> 0.6767 8 O1 2.2480 -0.3743 -0.0221 O.2 1 <0> -0.5849 9 N3 -1.4915 -3.1744 -0.0095 N.2 1 <0> -0.6346 10 C5 -2.8030 -2.9583 -0.0017 C.2 1 <0> 0.6645 11 O2 -3.5637 -3.9128 -0.0032 O.2 1 <0> -0.5863 12 N4 -3.3127 -1.7131 0.0082 N.am 1 <0> -0.5478 13 C6 -2.4798 -0.6288 0.0102 C.2 1 <0> 0.5178 14 O3 -2.9808 0.6258 0.0206 O.3 1 <0> -0.6556 15 C7 -4.7647 -1.5185 0.0161 C.3 1 <0> 0.0870 16 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0778 17 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0664 18 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0664 19 H5 -5.2613 -2.4888 0.0124 H 1 <0> 0.0898 20 H6 -5.0524 -0.9664 0.9108 H 1 <0> 0.0631 21 H7 -5.0606 -0.9556 -0.8691 H 1 <0> 0.0630 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 am 6 2 3 1 7 3 13 2 8 3 4 1 9 4 5 1 10 4 9 2 11 5 6 1 12 5 7 am 13 7 8 2 14 9 10 1 15 10 11 2 16 10 12 am 17 12 13 1 18 12 15 1 19 13 14 1 20 15 19 1 21 15 20 1 22 15 21 1 @MOLECULE ZINC12493904 24 24 0 0 0 SMALL USER_CHARGES 2-(4-hydroxycyclohexyl)acetic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1136 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1070 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1155 4 C4 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1438 5 C5 -1.4896 3.6159 0.0357 C.3 1 <0> -0.1161 6 C6 -0.7734 3.1225 -1.2231 C.3 1 <0> -0.0691 7 C7 -1.5134 3.6293 -2.4626 C.3 1 <0> -0.1553 8 C8 -1.4281 5.1329 -2.5189 C.2 1 <0> 0.4597 9 O1 -0.8361 5.7370 -1.6560 O.co2 1 <0> -0.6369 10 O2 -2.0097 5.8008 -3.5274 O.co2 1 <0> -0.7796 11 O3 -0.0377 1.1059 2.4245 O.3 1 <0> -0.6070 12 H1 -1.7847 1.2120 -1.2237 H 1 <0> 0.0587 13 H2 -0.2379 1.2379 -2.1365 H 1 <0> 0.0641 14 H3 0.0022 -0.0141 0.0019 H 1 <0> 0.0602 15 H4 1.0193 1.4665 0.0002 H 1 <0> 0.0674 16 H5 -1.7460 1.1660 1.3348 H 1 <0> 0.0446 17 H6 -1.2645 3.4638 2.1802 H 1 <0> 0.0551 18 H7 0.2824 3.4899 1.2674 H 1 <0> 0.0680 19 H8 -2.5216 3.2351 0.0435 H 1 <0> 0.0467 20 H9 -1.5046 4.7158 0.0418 H 1 <0> 0.0952 21 H10 0.2586 3.5032 -1.2309 H 1 <0> 0.0705 22 H11 -1.0523 3.2018 -3.3652 H 1 <0> 0.0625 23 H12 -2.5688 3.3236 -2.4101 H 1 <0> 0.0619 24 H13 -0.4076 1.3612 3.4285 H 1 <0> 0.3984 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 11 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 7 8 1 20 7 22 1 21 7 23 1 22 8 9 2 23 8 10 1 24 11 24 1 @MOLECULE ZINC00073711 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3751 0.0096 C.ar 1 <0> -0.0968 2 C2 1.1697 2.0946 0.0021 C.ar 1 <0> -0.1262 3 C3 2.3748 1.4511 -0.0128 C.ar 1 <0> -0.0616 4 C4 2.4185 0.0534 -0.0208 C.ar 1 <0> 0.0492 5 C5 1.2164 -0.6755 -0.0132 C.ar 1 <0> 0.0526 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1123 7 N1 1.5740 -2.0108 -0.0243 N.pl3 1 <0> -0.5824 8 H1 0.9688 -2.7688 -0.0230 H 1 <0> 0.4294 9 C7 2.9424 -2.0632 -0.0379 C.2 1 <0> 0.3550 10 N2 3.4327 -0.8465 -0.0358 N.2 1 <0> -0.4751 11 C8 3.7450 -3.3026 -0.0523 C.2 1 <0> 0.1049 12 C9 5.1175 -3.2762 -0.0602 C.2 1 <0> -0.1624 13 S1 5.4801 -5.0243 -0.0753 S.3 1 <0> 0.1452 14 C10 3.8969 -5.5940 -0.0701 C.2 1 <0> 0.0359 15 N3 3.1788 -4.5033 -0.0527 N.2 1 <0> -0.5137 16 H2 -0.9612 1.8986 0.0260 H 1 <0> 0.1327 17 H3 1.1403 3.1741 0.0079 H 1 <0> 0.1322 18 H4 3.2922 2.0209 -0.0189 H 1 <0> 0.1318 19 H5 -0.9244 -0.5590 0.0083 H 1 <0> 0.1250 20 H6 5.7912 -2.4321 -0.0582 H 1 <0> 0.2109 21 H7 3.5556 -6.6186 -0.0760 H 1 <0> 0.2257 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 11 1 17 11 15 1 18 11 12 2 19 12 13 1 20 12 20 1 21 13 14 1 22 14 15 2 23 14 21 1 @MOLECULE ZINC05131823 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0868 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1101 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0544 5 H2 -2.0289 -0.1745 -0.6956 H 1 <0> 0.1102 6 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0437 7 H3 -0.8035 -2.4239 0.9643 H 1 <0> 0.1313 8 C5 -2.8131 -2.5863 0.2646 C.2 1 <0> 0.3271 9 O1 -3.3813 -3.0452 -0.6971 O.2 1 <0> -0.4199 10 C6 -3.5112 -2.5358 1.5992 C.3 1 <0> 0.0211 11 O2 -4.8242 -3.0850 1.4710 O.3 1 <0> -0.5565 12 O3 -0.8418 -2.5261 -1.0989 O.3 1 <0> -0.5147 13 O4 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5454 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5274 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5645 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0488 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0639 18 H6 -2.9445 -3.1154 2.3278 H 1 <0> 0.0799 19 H7 -3.5814 -1.5007 1.9336 H 1 <0> 0.0994 20 H8 -5.3327 -3.0847 2.2935 H 1 <0> 0.3871 21 H9 -1.3276 -2.2430 -1.8856 H 1 <0> 0.3814 22 H10 -1.5049 -0.3554 2.1543 H 1 <0> 0.3842 23 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3716 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC27645258 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17S,18S)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 4.0321 -0.7833 -3.6790 C.3 1 <0> -0.1515 2 C2 3.3440 -0.0748 -2.5104 C.3 1 <0> -0.1127 3 C3 3.8025 -0.7022 -1.1924 C.3 1 <0> 0.1250 4 H1 4.9000 -0.7455 -1.1317 H 1 <0> 0.0607 5 C4 3.2127 0.0850 -0.0205 C.3 1 <0> 0.0915 6 H2 3.5620 1.1281 -0.0246 H 1 <0> 0.0533 7 C5 3.5677 -0.6139 1.2935 C.3 1 <0> -0.1371 8 C6 3.0933 0.2245 2.4524 C.2 1 <0> -0.1773 9 C7 2.3454 -0.3109 3.3852 C.2 1 <0> -0.1346 10 C8 2.0949 -1.7969 3.3897 C.3 1 <0> -0.0834 11 C9 2.4625 -2.3642 4.7366 C.2 1 <0> -0.1645 12 C10 1.6014 -3.1004 5.3944 C.2 1 <0> -0.1419 13 C11 0.3103 -3.5172 4.7383 C.3 1 <0> -0.0860 14 C12 0.1635 -5.0146 4.8245 C.2 1 <0> -0.1649 15 C13 -0.9263 -5.5380 5.3289 C.2 1 <0> -0.1407 16 C14 -2.1025 -4.6558 5.6599 C.3 1 <0> -0.0851 17 C15 -3.3399 -5.1967 4.9911 C.2 1 <0> -0.1732 18 C16 -4.4148 -5.4386 5.6997 C.2 1 <0> -0.1398 19 C17 -4.4719 -5.0245 7.1475 C.3 1 <0> -0.1052 20 C18 -5.7363 -4.1985 7.3923 C.3 1 <0> -0.0926 21 C19 -5.7942 -3.7780 8.8623 C.3 1 <0> -0.1585 22 C20 -7.0396 -2.9644 9.1033 C.2 1 <0> 0.4573 23 O1 -7.8025 -2.7435 8.1929 O.co2 1 <0> -0.6419 24 O2 -7.3012 -2.4852 10.3296 O.co2 1 <0> -0.7796 25 O3 1.7917 0.1492 -0.1570 O.3 1 <0> -0.5834 26 O4 3.3550 -2.0578 -1.1290 O.3 1 <0> -0.5857 27 H3 3.7025 -0.3323 -4.6266 H 1 <0> 0.0530 28 H4 3.7659 -1.8506 -3.6687 H 1 <0> 0.0620 29 H5 5.1226 -0.6764 -3.5818 H 1 <0> 0.0490 30 H6 3.6102 0.9925 -2.5207 H 1 <0> 0.0708 31 H7 2.2535 -0.1816 -2.6076 H 1 <0> 0.0798 32 H8 3.0787 -1.5986 1.3288 H 1 <0> 0.0903 33 H9 4.6582 -0.7436 1.3569 H 1 <0> 0.0744 34 H10 3.3750 1.2860 2.5151 H 1 <0> 0.1109 35 H11 1.9002 0.3242 4.1652 H 1 <0> 0.1137 36 H12 1.0308 -1.9900 3.1885 H 1 <0> 0.0887 37 H13 2.7078 -2.2744 2.6110 H 1 <0> 0.0810 38 H14 3.4538 -2.1601 5.1674 H 1 <0> 0.1090 39 H15 1.8208 -3.4143 6.4256 H 1 <0> 0.1121 40 H16 -0.5345 -3.0357 5.2527 H 1 <0> 0.0881 41 H17 0.3198 -3.2099 3.6821 H 1 <0> 0.0826 42 H18 0.9715 -5.6681 4.4638 H 1 <0> 0.1083 43 H19 -0.9829 -6.6214 5.5108 H 1 <0> 0.1103 44 H20 -2.2525 -4.6382 6.7495 H 1 <0> 0.0882 45 H21 -1.9077 -3.6347 5.3001 H 1 <0> 0.0810 46 H22 -3.3405 -5.3884 3.9079 H 1 <0> 0.1064 47 H23 -5.2758 -5.9440 5.2379 H 1 <0> 0.1096 48 H24 -4.4904 -5.9209 7.7848 H 1 <0> 0.0660 49 H25 -3.5860 -4.4197 7.3911 H 1 <0> 0.0718 50 H26 -5.7178 -3.3021 6.7550 H 1 <0> 0.0605 51 H27 -6.6223 -4.8033 7.1488 H 1 <0> 0.0603 52 H28 -5.8127 -4.6744 9.4996 H 1 <0> 0.0622 53 H29 -4.9082 -3.1732 9.1059 H 1 <0> 0.0617 54 H30 1.1901 0.6786 0.5965 H 1 <0> 0.4020 55 H31 3.5910 -2.6743 -0.2491 H 1 <0> 0.3981 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 5 1 10 3 26 1 11 5 6 1 12 5 7 1 13 5 25 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 9 2 18 8 34 1 19 9 10 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC01866952 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1435 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1667 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1435 4 C4 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.3478 5 O1 -1.8059 -1.2204 -0.8930 O.2 1 <0> -0.4613 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0678 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0586 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0637 9 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0913 10 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0637 11 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0586 12 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0678 13 H8 -2.0724 -0.2782 0.8304 H 1 <0> 0.0959 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 9 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 13 1 @MOLECULE ZINC19166991 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1082 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1149 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1108 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1054 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1139 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1155 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0701 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0158 9 N1 5.4533 -1.6804 1.3819 N.3 1 <0> -0.4911 10 N2 5.9223 -1.9415 2.7332 N.4 1 <0> -0.4992 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1285 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1285 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1246 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1216 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1278 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0857 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0967 18 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.1111 19 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0767 20 H10 5.3819 -2.5362 0.8522 H 1 <0> 0.3977 21 H11 6.0472 -1.0670 3.2207 H 1 <0> 0.4512 22 H12 5.2428 -2.5050 3.2220 H 1 <0> 0.4121 23 H13 6.8022 -2.4338 2.6946 H 1 <0> 0.4510 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE ZINC05178799 54 57 0 0 0 SMALL USER_CHARGES 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.2039 1.9460 -0.5807 C.3 1 <0> -0.2021 2 C2 0.0703 1.1871 -0.3134 C.2 1 <0> 0.3399 3 O1 0.0367 -0.0077 -0.1413 O.2 1 <0> -0.4331 4 C3 1.3817 1.9152 -0.2672 C.3 1 <0> 0.0865 5 C4 1.9690 2.0390 -1.6983 C.3 1 <0> -0.1440 6 C5 3.0669 0.9485 -1.8190 C.3 1 <0> -0.1164 7 C6 2.8601 0.0794 -0.5692 C.3 1 <0> -0.0813 8 H1 1.9944 -0.5855 -0.7636 H 1 <0> 0.0884 9 C7 2.4611 1.1231 0.4904 C.3 1 <0> -0.0219 10 C8 2.0466 0.4946 1.7952 C.3 1 <0> -0.1001 11 C9 2.6218 -0.9364 1.8973 C.3 1 <0> -0.1073 12 C10 4.0498 -0.8917 1.3776 C.3 1 <0> -0.0717 13 H2 4.5233 0.0217 1.7756 H 1 <0> 0.0750 14 C11 4.0066 -0.7912 -0.1542 C.3 1 <0> -0.0729 15 H3 3.7605 -1.7917 -0.5619 H 1 <0> 0.0693 16 C12 5.3767 -0.4475 -0.7072 C.3 1 <0> -0.1073 17 C13 6.3364 -1.6023 -0.3457 C.3 1 <0> -0.0987 18 C14 6.2909 -1.7767 1.1628 C.2 1 <0> -0.0189 19 C15 7.4237 -1.7010 1.8473 C.2 1 <0> -0.2435 20 C16 7.4078 -1.7579 3.3129 C.2 1 <0> 0.3883 21 O2 8.4013 -2.0379 3.9544 O.2 1 <0> -0.4586 22 C17 6.0858 -1.4442 3.9842 C.3 1 <0> -0.1579 23 C18 4.9918 -2.2495 3.2920 C.3 1 <0> -0.1084 24 C19 4.9472 -2.0406 1.7978 C.3 1 <0> -0.0235 25 C20 4.4073 -3.3459 1.2143 C.3 1 <0> -0.1497 26 C21 3.6152 2.1093 0.7435 C.3 1 <0> -0.1387 27 O3 1.2251 3.2076 0.3157 O.3 1 <0> -0.5346 28 H4 -1.5987 2.2504 0.2862 H 1 <0> 0.0902 29 H5 -0.9865 2.8126 -1.2051 H 1 <0> 0.0831 30 H6 -1.9127 1.2966 -1.0945 H 1 <0> 0.0897 31 H7 1.1861 1.8642 -2.4355 H 1 <0> 0.0682 32 H8 2.4041 3.0275 -1.8380 H 1 <0> 0.0875 33 H9 2.9078 0.3540 -2.7231 H 1 <0> 0.0666 34 H10 4.0584 1.3927 -1.8386 H 1 <0> 0.0772 35 H11 0.9682 0.4594 1.9195 H 1 <0> 0.0633 36 H12 2.4571 1.0888 2.6267 H 1 <0> 0.0610 37 H13 2.0209 -1.6112 1.2872 H 1 <0> 0.0706 38 H14 2.6010 -1.2593 2.9362 H 1 <0> 0.0677 39 H15 5.3280 -0.3526 -1.7914 H 1 <0> 0.0730 40 H16 5.7453 0.4755 -0.2677 H 1 <0> 0.0689 41 H17 6.0235 -2.5122 -0.8473 H 1 <0> 0.0843 42 H18 7.3474 -1.3373 -0.6546 H 1 <0> 0.0770 43 H19 8.3661 -1.5973 1.3221 H 1 <0> 0.1336 44 H20 5.8942 -0.4662 3.9023 H 1 <0> 0.0888 45 H21 6.1344 -1.7150 5.0404 H 1 <0> 0.0921 46 H22 4.0281 -1.9836 3.7207 H 1 <0> 0.0860 47 H23 5.1696 -3.3123 3.4814 H 1 <0> 0.0710 48 H24 5.0991 -4.1578 1.4387 H 1 <0> 0.0571 49 H25 3.4344 -3.5655 1.6541 H 1 <0> 0.0659 50 H26 4.3033 -3.2454 0.1339 H 1 <0> 0.0651 51 H27 3.2839 2.8875 1.4310 H 1 <0> 0.0642 52 H28 4.4603 1.5757 1.1786 H 1 <0> 0.0584 53 H29 3.9189 2.5631 -0.1999 H 1 <0> 0.0570 54 H30 0.6027 3.7787 -0.1550 H 1 <0> 0.3757 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC27645264 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -0.4120 9.4882 -1.0610 C.3 1 <0> -0.1518 2 C2 -1.7255 8.7982 -1.4346 C.3 1 <0> -0.1124 3 C3 -2.2841 8.0684 -0.2113 C.3 1 <0> 0.1247 4 H1 -1.5258 7.4142 0.2437 H 1 <0> 0.0625 5 C4 -3.5297 7.2768 -0.6146 C.3 1 <0> 0.0914 6 H2 -3.2899 6.5132 -1.3692 H 1 <0> 0.0564 7 C5 -4.1597 6.6484 0.6301 C.3 1 <0> -0.1352 8 C6 -5.3132 5.7696 0.2200 C.2 1 <0> -0.1728 9 C7 -5.3705 4.5282 0.6345 C.2 1 <0> -0.1395 10 C8 -4.3951 4.0343 1.6717 C.3 1 <0> -0.0839 11 C9 -5.1506 3.3905 2.8056 C.2 1 <0> -0.1635 12 C10 -4.8475 2.1747 3.1877 C.2 1 <0> -0.1424 13 C11 -3.6338 1.4864 2.6183 C.3 1 <0> -0.0856 14 C12 -2.7607 0.9949 3.7440 C.2 1 <0> -0.1658 15 C13 -2.3889 -0.2606 3.7843 C.2 1 <0> -0.1400 16 C14 -2.6825 -1.1711 2.6199 C.3 1 <0> -0.0853 17 C15 -1.4081 -1.8376 2.1696 C.2 1 <0> -0.1738 18 C16 -1.3504 -3.1427 2.0725 C.2 1 <0> -0.1390 19 C17 -2.5992 -3.9674 2.2491 C.3 1 <0> -0.1054 20 C18 -2.7639 -4.9064 1.0525 C.3 1 <0> -0.0925 21 C19 -4.0318 -5.7437 1.2318 C.3 1 <0> -0.1585 22 C20 -4.1940 -6.6686 0.0531 C.2 1 <0> 0.4573 23 O1 -3.3790 -6.6591 -0.8388 O.co2 1 <0> -0.6421 24 O2 -5.2437 -7.5030 -0.0058 O.co2 1 <0> -0.7792 25 O3 -4.4721 8.1544 -1.2340 O.3 1 <0> -0.5855 26 O4 -2.6309 9.0220 0.7950 O.3 1 <0> -0.5872 27 H3 -0.0104 10.0129 -1.9404 H 1 <0> 0.0531 28 H4 0.3138 8.7351 -0.7202 H 1 <0> 0.0503 29 H5 -0.5951 10.2127 -0.2538 H 1 <0> 0.0613 30 H6 -2.4513 9.5513 -1.7754 H 1 <0> 0.0784 31 H7 -1.5425 8.0738 -2.2419 H 1 <0> 0.0720 32 H8 -3.4068 6.0433 1.1564 H 1 <0> 0.0837 33 H9 -4.5235 7.4431 1.2979 H 1 <0> 0.0802 34 H10 -6.1070 6.1705 -0.4274 H 1 <0> 0.1115 35 H11 -6.1306 3.8463 0.2255 H 1 <0> 0.1142 36 H12 -3.7182 3.2964 1.2165 H 1 <0> 0.0869 37 H13 -3.8085 4.8816 2.0563 H 1 <0> 0.0802 38 H14 -5.9566 3.9415 3.3124 H 1 <0> 0.1102 39 H15 -5.4789 1.6562 3.9242 H 1 <0> 0.1128 40 H16 -3.9519 0.6329 2.0015 H 1 <0> 0.0883 41 H17 -3.0671 2.1962 1.9978 H 1 <0> 0.0810 42 H18 -2.4356 1.6903 4.5318 H 1 <0> 0.1083 43 H19 -1.8624 -0.6502 4.6681 H 1 <0> 0.1106 44 H20 -3.4083 -1.9380 2.9281 H 1 <0> 0.0886 45 H21 -3.1012 -0.5823 1.7905 H 1 <0> 0.0808 46 H22 -0.5263 -1.2282 1.9225 H 1 <0> 0.1060 47 H23 -0.3903 -3.6367 1.8620 H 1 <0> 0.1097 48 H24 -2.5195 -4.5603 3.1722 H 1 <0> 0.0662 49 H25 -3.4721 -3.3014 2.3154 H 1 <0> 0.0718 50 H26 -2.8436 -4.3135 0.1294 H 1 <0> 0.0604 51 H27 -1.8910 -5.5725 0.9862 H 1 <0> 0.0604 52 H28 -3.9521 -6.3367 2.1549 H 1 <0> 0.0623 53 H29 -4.9047 -5.0777 1.2981 H 1 <0> 0.0617 54 H30 -5.4353 7.7625 -1.5927 H 1 <0> 0.3995 55 H31 -3.0515 8.6824 1.7530 H 1 <0> 0.3986 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 5 1 10 3 26 1 11 5 6 1 12 5 7 1 13 5 25 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 9 2 18 8 34 1 19 9 10 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC27645575 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0759 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0728 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1110 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0627 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1851 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1121 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0636 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0345 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0675 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0656 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5071 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5582 13 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.4963 14 O4 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7196 15 P1 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1184 16 O5 -2.2621 -0.4617 4.0992 O.2 1 <0> -1.1864 17 O6 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1854 18 O7 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1634 19 O8 -0.7482 3.0081 1.2747 O.3 1 <0> -0.4955 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5508 21 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0637 22 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0410 23 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3592 24 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3682 25 H9 2.3051 3.4361 2.4971 H 1 <0> 0.3452 26 H10 -1.2025 3.3994 0.5160 H 1 <0> 0.3496 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3669 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 19 26 1 27 20 27 1 @MOLECULE ZINC12503731 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0871 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0639 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1020 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0683 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1787 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1100 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0560 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0427 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0847 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0448 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5639 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5616 13 O3 0.6426 5.0809 -1.2261 O.3 1 <0> -0.5102 14 O4 -1.4646 3.5959 -2.3808 O.3 1 <0> -0.7335 15 P1 -2.7899 4.5064 -2.2996 P.3 1 <0> 2.1280 16 O5 -3.8692 3.7809 -1.4260 O.2 1 <0> -1.1793 17 O6 -2.4356 5.8878 -1.6512 O.3 1 <0> -1.1799 18 O7 -3.3547 4.7364 -3.7428 O.3 1 <0> -1.1755 19 O8 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5015 20 O9 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5309 21 H5 -1.2836 3.4740 -0.3263 H 1 <0> 0.0725 22 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0732 23 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3738 24 H8 3.2717 3.3575 0.7539 H 1 <0> 0.3670 25 H9 1.5205 5.4862 -1.2323 H 1 <0> 0.3604 26 H10 -2.1566 0.1331 -1.2259 H 1 <0> 0.3538 27 H11 -0.2663 1.2624 2.0094 H 1 <0> 0.3691 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 19 26 1 27 20 27 1 @MOLECULE ZINC30725382 20 19 0 0 0 SMALL USER_CHARGES (4R,5S)-4,5,6-trihydroxy-2,3-dioxo-hexanoic acid @ATOM 1 C1 2.0636 1.1140 1.2377 C.3 1 <0> 0.1031 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1342 3 H1 1.1154 2.6484 0.0058 H 1 <0> 0.0812 4 C3 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0484 5 H2 3.0300 1.6018 -1.3261 H 1 <0> 0.0911 6 C4 1.2162 1.4589 -2.4784 C.2 1 <0> 0.2741 7 O1 0.5677 0.5970 -3.0220 O.2 1 <0> -0.3531 8 C5 1.2020 2.8478 -3.0112 C.2 1 <0> 0.2815 9 O2 1.8507 3.7100 -2.4676 O.2 1 <0> -0.3977 10 C6 0.3868 3.1760 -4.2166 C.2 1 <0> 0.4336 11 O3 -0.2643 2.3105 -4.7623 O.co2 1 <0> -0.5796 12 O4 0.3740 4.4324 -4.6985 O.co2 1 <0> -0.7106 13 O5 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5697 14 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5803 15 O7 1.4222 1.6193 2.4104 O.3 1 <0> -0.5945 16 H3 2.0881 0.0150 1.2779 H 1 <0> 0.0610 17 H4 3.0916 1.5020 1.1859 H 1 <0> 0.0566 18 H5 2.8065 -0.7786 -2.0375 H 1 <0> 0.4097 19 H6 -0.7178 1.1692 -0.8099 H 1 <0> 0.4066 20 H7 1.8398 1.3990 3.4039 H 1 <0> 0.4045 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 17 13 18 1 18 14 19 1 19 15 20 1 @MOLECULE ZINC38665229 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0790 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0840 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1095 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0709 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1887 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1048 7 H3 1.3840 2.7187 -2.4952 H 1 <0> 0.0821 8 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0428 9 H4 3.1614 1.4993 -1.2694 H 1 <0> 0.0555 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0573 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5241 12 O2 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5319 13 O3 2.0677 1.1680 -3.6769 O.3 1 <0> -0.5128 14 O4 -0.7277 1.5726 -3.6480 O.3 1 <0> -0.7299 15 P1 -1.3633 0.5892 -4.7530 P.3 1 <0> 2.1255 16 O5 -0.2561 -0.3829 -5.2856 O.2 1 <0> -1.1763 17 O6 -2.5222 -0.2433 -4.1064 O.3 1 <0> -1.1919 18 O7 -1.9299 1.4370 -5.9424 O.3 1 <0> -1.1713 19 O8 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.5249 20 O9 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5547 21 H5 -0.0218 0.0093 -2.4963 H 1 <0> 0.0691 22 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0493 23 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3626 24 H8 2.6125 -0.6982 -0.5109 H 1 <0> 0.3606 25 H9 2.9846 1.4662 -3.7502 H 1 <0> 0.3482 26 H10 -1.2117 3.4046 -0.4523 H 1 <0> 0.3603 27 H11 -0.2663 1.2624 2.0094 H 1 <0> 0.3676 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 19 26 1 27 20 27 1 @MOLECULE ZINC01665970 18 17 0 0 0 SMALL USER_CHARGES 2-(2-hydroxyethyldisulfanyl)ethanol @ATOM 1 C1 3.5226 6.1022 -2.5337 C.3 1 <0> 0.0776 2 C2 2.8366 4.7856 -2.9034 C.3 1 <0> -0.1062 3 S1 3.5093 3.4457 -1.8822 S.3 1 <0> -0.1239 4 S2 2.7918 3.8455 -0.0039 S.3 1 <0> -0.1238 5 C3 1.1449 3.0852 0.0077 C.3 1 <0> -0.1063 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0776 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5722 8 O2 2.9926 7.1577 -3.3381 O.3 1 <0> -0.5722 9 H1 3.3434 6.3224 -1.4813 H 1 <0> 0.0560 10 H2 4.5948 6.0150 -2.7091 H 1 <0> 0.0599 11 H3 3.0158 4.5654 -3.9557 H 1 <0> 0.1246 12 H4 1.7643 4.8728 -2.7279 H 1 <0> 0.0978 13 H5 0.5912 3.4042 -0.8753 H 1 <0> 0.0978 14 H6 0.6082 3.3946 0.9045 H 1 <0> 0.1246 15 H7 1.8401 1.2428 0.8812 H 1 <0> 0.0600 16 H8 1.8231 1.2523 -0.8987 H 1 <0> 0.0560 17 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3864 18 H10 3.3827 8.0239 -3.1573 H 1 <0> 0.3864 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 13 1 12 5 14 1 13 6 7 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 @MOLECULE ZINC27645272 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17R,18S)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -7.6091 -2.4910 -0.1904 C.3 1 <0> -0.1509 2 C2 -6.4464 -3.0880 0.6050 C.3 1 <0> -0.1129 3 C3 -6.1197 -2.1784 1.7911 C.3 1 <0> 0.1260 4 H1 -7.0207 -1.9516 2.3799 H 1 <0> 0.0559 5 C4 -5.0426 -2.8357 2.6563 C.3 1 <0> 0.0928 6 H2 -4.1416 -3.0625 2.0675 H 1 <0> 0.0589 7 C5 -4.7159 -1.9261 3.8424 C.3 1 <0> -0.1341 8 C6 -3.5707 -2.5141 4.6259 C.2 1 <0> -0.1742 9 C7 -2.5189 -1.7821 4.8978 C.2 1 <0> -0.1382 10 C8 -2.5317 -0.3048 4.6003 C.3 1 <0> -0.0835 11 C9 -2.1359 0.4601 5.8369 C.2 1 <0> -0.1643 12 C10 -1.1602 1.3326 5.7832 C.2 1 <0> -0.1416 13 C11 -0.5521 1.7021 4.4547 C.3 1 <0> -0.0858 14 C12 -0.5760 3.1999 4.2906 C.2 1 <0> -0.1655 15 C13 0.5272 3.8449 4.0021 C.2 1 <0> -0.1400 16 C14 1.7798 3.0799 3.6601 C.3 1 <0> -0.0853 17 C15 2.3215 3.5671 2.3409 C.2 1 <0> -0.1736 18 C16 3.5660 3.9659 2.2510 C.2 1 <0> -0.1394 19 C17 4.5017 3.7842 3.4183 C.3 1 <0> -0.1053 20 C18 5.7685 3.0658 2.9494 C.3 1 <0> -0.0926 21 C19 6.7185 2.8813 4.1345 C.3 1 <0> -0.1585 22 C20 7.9663 2.1737 3.6726 C.2 1 <0> 0.4572 23 O1 8.0838 1.8502 2.5144 O.co2 1 <0> -0.6420 24 O2 8.9473 1.9029 4.5479 O.co2 1 <0> -0.7794 25 O3 -5.5204 -4.0934 3.1380 O.3 1 <0> -0.5946 26 O4 -5.6419 -0.9207 1.3094 O.3 1 <0> -0.5881 27 H3 -7.8440 -3.1449 -1.0431 H 1 <0> 0.0533 28 H4 -7.3270 -1.4940 -0.5597 H 1 <0> 0.0611 29 H5 -8.4922 -2.4049 0.4598 H 1 <0> 0.0508 30 H6 -6.7285 -4.0850 0.9743 H 1 <0> 0.0842 31 H7 -5.5633 -3.1742 -0.0452 H 1 <0> 0.0671 32 H8 -4.4338 -0.9291 3.4731 H 1 <0> 0.0843 33 H9 -5.5990 -1.8399 4.4926 H 1 <0> 0.0773 34 H10 -3.6180 -3.5580 4.9695 H 1 <0> 0.1114 35 H11 -1.6264 -2.2457 5.3433 H 1 <0> 0.1144 36 H12 -1.8191 -0.0876 3.7910 H 1 <0> 0.0882 37 H13 -3.5426 -0.0020 4.2897 H 1 <0> 0.0798 38 H14 -2.6663 0.2858 6.7847 H 1 <0> 0.1097 39 H15 -0.7848 1.7955 6.7078 H 1 <0> 0.1126 40 H16 0.4877 1.3455 4.4156 H 1 <0> 0.0882 41 H17 -1.1306 1.2351 3.6440 H 1 <0> 0.0818 42 H18 -1.5197 3.7516 4.4130 H 1 <0> 0.1085 43 H19 0.5392 4.9448 4.0095 H 1 <0> 0.1105 44 H20 2.5324 3.2383 4.4465 H 1 <0> 0.0884 45 H21 1.5461 2.0075 3.5870 H 1 <0> 0.0809 46 H22 1.6718 3.5878 1.4535 H 1 <0> 0.1062 47 H23 3.9281 4.4334 1.3235 H 1 <0> 0.1097 48 H24 4.7694 4.7684 3.8302 H 1 <0> 0.0661 49 H25 4.0061 3.1839 4.1955 H 1 <0> 0.0718 50 H26 5.5007 2.0816 2.5375 H 1 <0> 0.0604 51 H27 6.2641 3.6661 2.1722 H 1 <0> 0.0604 52 H28 6.9862 3.8655 4.5465 H 1 <0> 0.0623 53 H29 6.2229 2.2810 4.9117 H 1 <0> 0.0617 54 H30 -4.8803 -4.7151 3.7813 H 1 <0> 0.4060 55 H31 -5.3549 -0.1323 2.0208 H 1 <0> 0.4020 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 5 1 10 3 26 1 11 5 6 1 12 5 7 1 13 5 25 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 9 2 18 8 34 1 19 9 10 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 2 25 11 38 1 26 12 13 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC01532264 24 23 0 0 0 SMALL USER_CHARGES (2,3,4-trihydroxy-3-methyl-butoxy)phosphonic acid @ATOM 1 C1 -0.6660 3.1191 -1.2886 C.3 1 <0> -0.1454 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1048 3 C3 -2.2206 1.1675 -1.1585 C.3 1 <0> 0.0567 4 O1 -2.9118 1.6409 -2.3162 O.3 1 <0> -0.5633 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0806 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1014 7 C5 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1075 8 O2 2.1475 1.0494 1.0909 O.3 1 <0> -0.7537 9 P1 3.6938 1.3868 1.3865 P.3 1 <0> 2.1342 10 O3 3.8649 2.8521 1.5055 O.2 1 <0> -1.1665 11 O4 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5491 12 O5 -0.1537 1.0374 -2.4041 O.3 1 <0> -0.5419 13 H2 0.3797 3.4220 -1.3406 H 1 <0> 0.0758 14 H3 -1.1932 3.4802 -2.1717 H 1 <0> 0.0689 15 H4 -1.1229 3.5427 -0.3942 H 1 <0> 0.0669 16 H5 -2.2824 0.0800 -1.1178 H 1 <0> 0.0462 17 H6 -2.6775 1.5911 -0.2641 H 1 <0> 0.0616 18 H7 -3.8499 1.4074 -2.3371 H 1 <0> 0.3687 19 H8 1.9050 1.3387 -0.9404 H 1 <0> 0.0482 20 H9 1.4101 2.7011 0.0927 H 1 <0> 0.0389 21 H10 -0.7322 2.5097 1.2555 H 1 <0> 0.3682 22 H11 -0.1729 0.0711 -2.4356 H 1 <0> 0.3735 23 O6 4.1439 0.6805 2.7615 O.3 1 <0> -1.1807 24 O7 4.6037 0.8367 0.1776 O.3 1 <0> -1.2014 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 5 1 7 2 12 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 11 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 9 10 2 20 9 23 1 21 9 24 1 22 11 21 1 23 12 22 1 @MOLECULE ZINC00073693 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1097 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1184 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1028 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0941 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0911 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1198 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1458 8 H1 4.4878 -0.0741 0.3917 H 1 <0> 0.0903 9 C8 4.0810 -1.0615 -1.4853 C.3 1 <0> -0.1927 10 C9 5.3906 -1.8281 -1.4397 C.2 1 <0> 0.4032 11 O1 6.2658 -1.6451 -2.2605 O.2 1 <0> -0.4319 12 C10 5.5442 -2.8009 -0.3525 C.ar 1 <0> -0.2945 13 C11 6.5946 -3.7322 -0.3677 C.ar 1 <0> 0.2226 14 C12 6.7237 -4.6308 0.6761 C.ar 1 <0> -0.2205 15 C13 5.8168 -4.6099 1.7288 C.ar 1 <0> 0.1982 16 C14 4.7723 -3.6947 1.7464 C.ar 1 <0> -0.2013 17 C15 4.6233 -2.7883 0.7114 C.ar 1 <0> 0.2147 18 O2 3.5965 -1.9062 0.7284 O.3 1 <0> -0.2970 19 O3 5.9529 -5.4930 2.7497 O.3 1 <0> -0.4901 20 O4 7.4760 -3.7510 -1.3982 O.3 1 <0> -0.4788 21 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1256 22 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1277 23 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1260 24 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1286 25 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1267 26 H7 3.3019 -1.6836 -1.9257 H 1 <0> 0.1162 27 H8 4.2046 -0.1502 -2.0705 H 1 <0> 0.1155 28 H9 7.5298 -5.3496 0.6726 H 1 <0> 0.1462 29 H10 4.0740 -3.6906 2.5702 H 1 <0> 0.1488 30 H11 6.5051 -5.1725 3.4760 H 1 <0> 0.4028 31 H12 8.2469 -3.1823 -1.2668 H 1 <0> 0.4035 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 20 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 @MOLECULE ZINC34781692 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0338 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3573 3 C2 -1.1855 -0.6297 0.0100 C.2 1 <0> 0.4541 4 O2 -2.2076 0.0145 0.0232 O.2 1 <0> -0.4919 5 C3 -1.2439 -2.1355 0.0025 C.3 1 <0> 0.0715 6 N1 -2.6468 -2.5712 0.0135 N.3 1 <0> -0.8380 7 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1039 8 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0607 9 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0619 10 H4 -0.7531 -2.5137 -0.8943 H 1 <0> 0.0732 11 H5 -0.7361 -2.5233 0.8856 H 1 <0> 0.1171 12 H6 -3.1556 -2.1718 -0.7609 H 1 <0> 0.3529 13 H7 -2.7128 -3.5780 0.0087 H 1 <0> 0.3581 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE ZINC04676424 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0207 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2987 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.1553 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2504 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1406 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4807 7 C5 -2.5196 -2.6368 0.0171 C.ar 1 <0> 0.1580 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0203 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.3098 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0286 11 C8 -2.6170 -4.1407 0.0163 C.3 1 <0> -0.4084 12 S1 -2.6684 -4.7423 -1.6943 S.o 1 <0> 1.4198 13 O3 -1.4032 -4.5358 -2.3073 O.2 1 <0> -0.8094 14 C9 -2.7805 -6.4928 -1.5273 C.2 1 <0> -0.0696 15 N2 -1.7166 -7.3392 -1.4561 N.pl3 1 <0> -0.5672 16 H1 -0.7799 -7.0893 -1.4876 H 1 <0> 0.4299 17 C10 -2.2181 -8.6193 -1.3304 C.ar 1 <0> 0.0970 18 C11 -1.6399 -9.8761 -1.2166 C.ar 1 <0> -0.1426 19 C12 -2.4476 -10.9932 -1.1041 C.ar 1 <0> 0.1388 20 C13 -3.8337 -10.8615 -1.1048 C.ar 1 <0> -0.1949 21 C14 -4.4153 -9.6312 -1.2161 C.ar 1 <0> -0.0077 22 C15 -3.6171 -8.4897 -1.3307 C.ar 1 <0> 0.0124 23 N3 -3.8917 -7.1642 -1.4484 N.2 1 <0> -0.4029 24 O4 -1.8853 -12.2259 -0.9929 O.3 1 <0> -0.3174 25 C16 -2.7762 -13.3375 -0.8802 C.3 1 <0> 0.4133 26 F1 -3.5725 -13.1833 0.2597 F 1 <0> -0.1958 27 F2 -3.5926 -13.3977 -2.0147 F 1 <0> -0.1954 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1073 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0625 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0606 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1483 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.1718 33 H7 -0.3207 -3.7319 1.8158 H 1 <0> 0.0445 34 H8 1.3093 -3.7464 1.1009 H 1 <0> 0.0977 35 H9 0.6638 -2.2490 1.8147 H 1 <0> 0.0504 36 H10 -1.7486 -4.5613 0.5234 H 1 <0> 0.1093 37 H11 -3.5248 -4.4463 0.5364 H 1 <0> 0.1501 38 H12 -0.5650 -9.9811 -1.2162 H 1 <0> 0.1381 39 H13 -4.4546 -11.7408 -1.0167 H 1 <0> 0.1447 40 H14 -5.4914 -9.5402 -1.2151 H 1 <0> 0.1448 41 H15 -2.1993 -14.2587 -0.7985 H 1 <0> 0.1857 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 1 16 9 10 1 17 10 33 1 18 10 34 1 19 10 35 1 20 11 12 1 21 11 36 1 22 11 37 1 23 12 13 2 24 12 14 1 25 14 23 2 26 14 15 1 27 15 16 1 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 38 1 33 19 20 ar 34 19 24 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 1 40 24 25 1 41 25 26 1 42 25 27 1 43 25 41 1 @MOLECULE ZINC19850122 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3251 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2083 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5261 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6502 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.4982 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6125 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4967 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8253 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2790 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1064 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> -0.1836 12 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0816 13 H2 6.2864 0.7214 0.9741 H 1 <0> 0.0870 14 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0880 15 H3 5.9566 3.0441 -0.9339 H 1 <0> 0.0955 16 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3287 17 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1425 18 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7617 19 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2912 20 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1060 21 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1167 22 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0978 23 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.3461 24 O7 9.9053 1.5317 -6.4420 O.2 1 <0> -1.1165 25 O8 8.0559 0.2365 -7.5679 O.3 1 <0> -1.1407 26 O9 8.0069 2.8117 -7.6231 O.3 1 <0> -1.1053 27 P3 8.6700 3.5505 -8.8906 P.3 1 <0> 2.2221 28 O10 10.2287 3.5599 -8.7329 O.2 1 <0> -1.1976 29 O11 8.2825 2.7863 -10.2021 O.3 1 <0> -1.2120 30 O12 8.1443 5.0241 -8.9701 O.3 1 <0> -1.2137 31 O13 6.6574 2.7129 1.4379 O.3 1 <0> -0.5493 32 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1497 33 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1728 34 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4086 35 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4088 36 H8 4.2766 2.5821 1.9942 H 1 <0> 0.0869 37 H9 4.0926 0.8265 1.6864 H 1 <0> 0.0917 38 H10 7.8006 1.3032 -1.0742 H 1 <0> 0.0720 39 H11 6.5461 0.0768 -1.3746 H 1 <0> 0.0596 40 H12 6.6942 2.6209 2.3999 H 1 <0> 0.3721 @BOND 1 1 7 1 2 1 2 2 3 1 32 1 4 2 3 1 5 2 33 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 36 1 19 11 37 1 20 12 13 1 21 12 14 1 22 12 31 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 26 27 1 38 27 28 2 39 27 29 1 40 27 30 1 41 31 40 1 @MOLECULE ZINC27645279 59 58 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid @ATOM 1 C1 -5.3176 4.9604 -5.8195 C.3 1 <0> -0.1513 2 C2 -4.5276 3.9020 -5.0472 C.3 1 <0> -0.1123 3 C3 -3.7984 4.5635 -3.8761 C.3 1 <0> 0.1255 4 H1 -3.2122 5.4321 -4.2107 H 1 <0> 0.0569 5 C4 -2.9108 3.5306 -3.1790 C.3 1 <0> 0.0938 6 H2 -3.4970 2.6620 -2.8444 H 1 <0> 0.0557 7 C5 -2.1815 4.1921 -2.0079 C.3 1 <0> -0.1368 8 C6 -1.4034 3.1496 -1.2472 C.2 1 <0> -0.1761 9 C7 -0.1255 3.3240 -1.0177 C.2 1 <0> -0.1359 10 C8 0.5279 4.6395 -1.3547 C.3 1 <0> -0.0838 11 C9 1.2463 5.1692 -0.1405 C.2 1 <0> -0.1643 12 C10 2.4950 5.5541 -0.2342 C.2 1 <0> -0.1428 13 C11 3.1699 5.6011 -1.5809 C.3 1 <0> -0.0839 14 C12 3.7561 6.9718 -1.8013 C.2 1 <0> -0.1665 15 C13 5.0172 7.0994 -2.1321 C.2 1 <0> -0.1406 16 C14 5.8378 5.8783 -2.4586 C.3 1 <0> -0.0841 17 C15 6.5003 6.0622 -3.7996 C.2 1 <0> -0.1721 18 C16 7.7970 5.9161 -3.9151 C.2 1 <0> -0.1354 19 C17 8.6076 5.4270 -2.7426 C.3 1 <0> -0.0900 20 C18 9.4835 4.2815 -3.1802 C.2 1 <0> -0.1759 21 C19 10.7839 4.3621 -3.0439 C.2 1 <0> -0.1395 22 C20 11.4197 5.6673 -2.6396 C.3 1 <0> -0.0876 23 C21 12.1603 5.4846 -1.3133 C.3 1 <0> -0.1529 24 C22 12.7961 6.7897 -0.9091 C.2 1 <0> 0.4573 25 O1 12.6698 7.7659 -1.6099 O.co2 1 <0> -0.6420 26 O2 13.5027 6.8678 0.2295 O.co2 1 <0> -0.7781 27 O3 -1.9535 3.0200 -4.1090 O.3 1 <0> -0.5923 28 O4 -4.7557 5.0741 -2.9461 O.3 1 <0> -0.5902 29 H3 -5.8418 4.4847 -6.6615 H 1 <0> 0.0533 30 H4 -4.6271 5.7260 -6.2029 H 1 <0> 0.0520 31 H5 -6.0518 5.4314 -5.1493 H 1 <0> 0.0603 32 H6 -5.2181 3.1364 -4.6638 H 1 <0> 0.0656 33 H7 -3.7934 3.4310 -5.7173 H 1 <0> 0.0850 34 H8 -1.4910 4.9577 -2.3914 H 1 <0> 0.0880 35 H9 -2.9156 4.6632 -1.3377 H 1 <0> 0.0761 36 H10 -1.9085 2.2422 -0.8846 H 1 <0> 0.1115 37 H11 0.4706 2.5102 -0.5790 H 1 <0> 0.1135 38 H12 1.2491 4.4919 -2.1721 H 1 <0> 0.0877 39 H13 -0.2407 5.3607 -1.6696 H 1 <0> 0.0815 40 H14 0.7221 5.2327 0.8245 H 1 <0> 0.1098 41 H15 3.0508 5.8430 0.6700 H 1 <0> 0.1131 42 H16 3.9721 4.8493 -1.6154 H 1 <0> 0.0865 43 H17 2.4324 5.3867 -2.3684 H 1 <0> 0.0814 44 H18 3.1250 7.8652 -1.6844 H 1 <0> 0.1090 45 H19 5.4772 8.0978 -2.1715 H 1 <0> 0.1131 46 H20 6.6075 5.7364 -1.6857 H 1 <0> 0.0880 47 H21 5.1835 4.9947 -2.4910 H 1 <0> 0.0799 48 H22 5.8951 6.3191 -4.6815 H 1 <0> 0.1071 49 H23 8.2942 6.1504 -4.8679 H 1 <0> 0.1108 50 H24 9.2370 6.2462 -2.3647 H 1 <0> 0.0966 51 H25 7.9306 5.0870 -1.9451 H 1 <0> 0.0812 52 H26 9.0309 3.3777 -3.6141 H 1 <0> 0.1035 53 H27 11.4117 3.4771 -3.2245 H 1 <0> 0.1059 54 H28 12.1312 5.9846 -3.4162 H 1 <0> 0.0715 55 H29 10.6398 6.4340 -2.5215 H 1 <0> 0.0779 56 H30 11.4488 5.1673 -0.5367 H 1 <0> 0.0626 57 H31 12.9401 4.7179 -1.4314 H 1 <0> 0.0627 58 H32 -1.2245 2.2617 -3.7873 H 1 <0> 0.4075 59 H33 -4.4169 5.5871 -2.0339 H 1 <0> 0.4026 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 5 1 10 3 28 1 11 5 6 1 12 5 7 1 13 5 27 1 14 7 8 1 15 7 34 1 16 7 35 1 17 8 9 2 18 8 36 1 19 9 10 1 20 9 37 1 21 10 11 1 22 10 38 1 23 10 39 1 24 11 12 2 25 11 40 1 26 12 13 1 27 12 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 15 2 32 14 44 1 33 15 16 1 34 15 45 1 35 16 17 1 36 16 46 1 37 16 47 1 38 17 18 2 39 17 48 1 40 18 19 1 41 18 49 1 42 19 20 1 43 19 50 1 44 19 51 1 45 20 21 2 46 20 52 1 47 21 22 1 48 21 53 1 49 22 23 1 50 22 54 1 51 22 55 1 52 23 24 1 53 23 56 1 54 23 57 1 55 24 25 2 56 24 26 1 57 27 58 1 58 28 59 1 @MOLECULE ZINC05178807 54 57 0 0 0 SMALL USER_CHARGES 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.7494 -2.5933 2.2950 C.3 1 <0> -0.2009 2 C2 -1.6306 -2.0827 0.8821 C.2 1 <0> 0.3338 3 O1 -0.8684 -2.6134 0.1103 O.2 1 <0> -0.4220 4 C3 -2.4631 -0.9098 0.4323 C.3 1 <0> 0.0956 5 C4 -2.6332 -0.9212 -1.0903 C.3 1 <0> -0.1442 6 C5 -1.5426 0.0072 -1.6568 C.3 1 <0> -0.1182 7 C6 -0.7223 0.5091 -0.4376 C.3 1 <0> -0.0752 8 H1 -0.3553 1.5269 -0.5691 H 1 <0> 0.0841 9 C7 -1.7324 0.4156 0.7180 C.3 1 <0> -0.0298 10 C8 -1.0827 0.4378 2.0810 C.3 1 <0> -0.1123 11 C9 0.0121 -0.6220 2.1855 C.3 1 <0> -0.1745 12 C10 1.0725 -0.3353 1.1136 C.3 1 <0> -0.0602 13 H2 1.4715 0.6697 1.2509 H 1 <0> 0.0703 14 C11 0.4302 -0.4681 -0.2630 C.3 1 <0> -0.1424 15 H3 0.0455 -1.4806 -0.3853 H 1 <0> 0.1446 16 C12 1.4748 -0.1877 -1.3494 C.3 1 <0> -0.1089 17 C13 2.5686 -1.2555 -1.2903 C.3 1 <0> -0.0967 18 C14 3.1446 -1.2769 0.1140 C.2 1 <0> -0.0114 19 C15 4.4699 -1.2357 0.2446 C.2 1 <0> -0.2483 20 C16 5.0771 -1.2901 1.5789 C.2 1 <0> 0.3879 21 O2 6.2049 -0.8921 1.7835 O.2 1 <0> -0.4589 22 C17 4.2221 -1.8690 2.6891 C.3 1 <0> -0.1591 23 C18 2.8605 -1.1778 2.6258 C.3 1 <0> -0.1055 24 C19 2.1994 -1.3652 1.2716 C.3 1 <0> -0.0297 25 C20 1.5678 -2.7587 1.2610 C.3 1 <0> -0.1561 26 C21 -2.7276 1.5730 0.6132 C.3 1 <0> -0.1339 27 O3 -3.7432 -0.9261 1.0673 O.3 1 <0> -0.5359 28 H4 -1.9058 -1.8246 2.9152 H 1 <0> 0.0861 29 H5 -2.5858 -3.2892 2.3607 H 1 <0> 0.0911 30 H6 -0.8284 -3.1046 2.5752 H 1 <0> 0.0910 31 H7 -3.6203 -0.5466 -1.3612 H 1 <0> 0.0821 32 H8 -2.4989 -1.9326 -1.4739 H 1 <0> 0.0743 33 H9 -2.0002 0.8510 -2.1733 H 1 <0> 0.0667 34 H10 -0.8976 -0.5448 -2.3405 H 1 <0> 0.0735 35 H11 -0.6459 1.4215 2.2530 H 1 <0> 0.0720 36 H12 -1.8399 0.2459 2.8413 H 1 <0> 0.0730 37 H13 0.4697 -0.5794 3.1738 H 1 <0> 0.0751 38 H14 -0.4177 -1.6099 2.0202 H 1 <0> 0.1063 39 H15 1.9167 0.7949 -1.1840 H 1 <0> 0.0603 40 H16 0.9965 -0.2111 -2.3286 H 1 <0> 0.0700 41 H17 3.3553 -1.0140 -2.0052 H 1 <0> 0.0757 42 H18 2.1452 -2.2315 -1.5274 H 1 <0> 0.0859 43 H19 5.0969 -1.1620 -0.6317 H 1 <0> 0.1335 44 H20 4.1241 -2.8551 2.5546 H 1 <0> 0.0902 45 H21 4.6905 -1.6791 3.6548 H 1 <0> 0.0912 46 H22 2.9936 -0.1122 2.8122 H 1 <0> 0.0686 47 H23 2.2139 -1.5946 3.3980 H 1 <0> 0.0816 48 H24 1.1385 -2.9556 0.2786 H 1 <0> 0.0821 49 H25 2.3312 -3.5053 1.4801 H 1 <0> 0.0537 50 H26 0.7838 -2.8081 2.0166 H 1 <0> 0.0643 51 H27 -2.1999 2.5184 0.7391 H 1 <0> 0.0558 52 H28 -3.2074 1.5522 -0.3653 H 1 <0> 0.0586 53 H29 -3.4845 1.4730 1.3911 H 1 <0> 0.0669 54 H30 -4.2453 -1.7391 0.9192 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC05159232 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1978 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3456 3 O1 0.0202 -0.6134 1.0444 O.2 1 <0> -0.4148 4 C3 -0.0002 -0.7505 -1.3071 C.3 1 <0> -0.1686 5 C4 0.0226 -2.2334 -1.0399 C.2 1 <0> 0.4499 6 O2 0.0389 -2.6423 0.0969 O.2 1 <0> -0.4708 7 O3 0.0246 -3.1001 -2.0649 O.3 1 <0> -0.3578 8 C5 0.0467 -4.4911 -1.7383 C.3 1 <0> 0.0339 9 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0989 10 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0879 11 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0899 12 H4 -0.8991 -0.4962 -1.8688 H 1 <0> 0.1389 13 H5 0.8807 -0.4720 -1.8857 H 1 <0> 0.1390 14 H6 0.0460 -5.0798 -2.6557 H 1 <0> 0.1037 15 H7 0.9453 -4.7152 -1.1635 H 1 <0> 0.0611 16 H8 -0.8344 -4.7394 -1.1466 H 1 <0> 0.0611 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 2 11 5 7 1 12 7 8 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE ZINC27645284 59 58 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z,16Z,19S,20S)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid @ATOM 1 C1 3.3721 -1.6714 -4.4472 C.3 1 <0> -0.1518 2 C2 2.6881 -0.8594 -3.3455 C.3 1 <0> -0.1124 3 C3 3.2340 -1.2885 -1.9821 C.3 1 <0> 0.1247 4 H1 4.3336 -1.2633 -1.9668 H 1 <0> 0.0611 5 C4 2.6433 -0.3927 -0.8914 C.3 1 <0> 0.0917 6 H2 2.9286 0.6591 -1.0410 H 1 <0> 0.0533 7 C5 3.0901 -0.8988 0.4816 C.3 1 <0> -0.1377 8 C6 2.6110 0.0523 1.5479 C.2 1 <0> -0.1764 9 C7 1.9363 -0.4013 2.5750 C.2 1 <0> -0.1352 10 C8 1.7768 -1.8863 2.7755 C.3 1 <0> -0.0831 11 C9 2.2303 -2.2574 4.1639 C.2 1 <0> -0.1648 12 C10 1.4432 -2.9540 4.9457 C.2 1 <0> -0.1423 13 C11 0.1555 -3.5215 4.4063 C.3 1 <0> -0.0840 14 C12 0.1039 -5.0019 4.6835 C.2 1 <0> -0.1658 15 C13 -0.9332 -5.5179 5.2952 C.2 1 <0> -0.1409 16 C14 -2.1472 -4.6677 5.5680 C.3 1 <0> -0.0842 17 C15 -3.3744 -5.3564 5.0289 C.2 1 <0> -0.1715 18 C16 -4.4055 -5.5636 5.8098 C.2 1 <0> -0.1360 19 C17 -4.4311 -4.9740 7.1964 C.3 1 <0> -0.0906 20 C18 -5.7136 -4.2073 7.3927 C.2 1 <0> -0.1753 21 C19 -6.5124 -4.5102 8.3858 C.2 1 <0> -0.1397 22 C20 -6.2435 -5.7343 9.2227 C.3 1 <0> -0.0878 23 C21 -6.0235 -5.3184 10.6785 C.3 1 <0> -0.1528 24 C22 -5.7545 -6.5425 11.5154 C.2 1 <0> 0.4574 25 O1 -5.7403 -7.6353 11.0003 O.co2 1 <0> -0.6419 26 O2 -5.5308 -6.4187 12.8332 O.co2 1 <0> -0.7782 27 O3 1.2168 -0.4246 -0.9697 O.3 1 <0> -0.5831 28 O4 2.8718 -2.6477 -1.7302 O.3 1 <0> -0.5858 29 H3 2.9796 -1.3629 -5.4274 H 1 <0> 0.0530 30 H4 3.1713 -2.7417 -4.2922 H 1 <0> 0.0622 31 H5 4.4571 -1.4933 -4.4140 H 1 <0> 0.0493 32 H6 2.8889 0.2109 -3.5005 H 1 <0> 0.0707 33 H7 1.6031 -1.0375 -3.3786 H 1 <0> 0.0794 34 H8 2.6631 -1.8965 0.6614 H 1 <0> 0.0905 35 H9 4.1881 -0.9593 0.5106 H 1 <0> 0.0751 36 H10 2.8279 1.1274 1.4637 H 1 <0> 0.1107 37 H11 1.4861 0.3018 3.2912 H 1 <0> 0.1130 38 H12 0.7194 -2.1618 2.6493 H 1 <0> 0.0882 39 H13 2.3867 -2.4240 2.0346 H 1 <0> 0.0813 40 H14 3.2222 -1.9433 4.5208 H 1 <0> 0.1093 41 H15 1.7221 -3.1248 5.9960 H 1 <0> 0.1127 42 H16 -0.6965 -3.0269 4.8956 H 1 <0> 0.0863 43 H17 0.1053 -3.3497 3.3210 H 1 <0> 0.0820 44 H18 0.9370 -5.6492 4.3722 H 1 <0> 0.1093 45 H19 -0.9180 -6.5719 5.6098 H 1 <0> 0.1129 46 H20 -2.2558 -4.5210 6.6527 H 1 <0> 0.0879 47 H21 -2.0290 -3.6910 5.0760 H 1 <0> 0.0800 48 H22 -3.4043 -5.6851 3.9796 H 1 <0> 0.1072 49 H23 -5.2527 -6.1680 5.4534 H 1 <0> 0.1107 50 H24 -4.3698 -5.7825 7.9398 H 1 <0> 0.0966 51 H25 -3.5750 -4.2948 7.3219 H 1 <0> 0.0813 52 H26 -5.9789 -3.3933 6.7020 H 1 <0> 0.1034 53 H27 -7.3794 -3.8711 8.6088 H 1 <0> 0.1059 54 H28 -7.1045 -6.4162 9.1622 H 1 <0> 0.0714 55 H29 -5.3444 -6.2449 8.8473 H 1 <0> 0.0782 56 H30 -5.1625 -4.6364 10.7389 H 1 <0> 0.0626 57 H31 -6.9226 -4.8079 11.0539 H 1 <0> 0.0626 58 H32 0.6138 0.1622 -0.2611 H 1 <0> 0.4009 59 H33 3.1783 -3.1338 -0.7922 H 1 <0> 0.3985 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 5 1 10 3 28 1 11 5 6 1 12 5 7 1 13 5 27 1 14 7 8 1 15 7 34 1 16 7 35 1 17 8 9 2 18 8 36 1 19 9 10 1 20 9 37 1 21 10 11 1 22 10 38 1 23 10 39 1 24 11 12 2 25 11 40 1 26 12 13 1 27 12 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 15 2 32 14 44 1 33 15 16 1 34 15 45 1 35 16 17 1 36 16 46 1 37 16 47 1 38 17 18 2 39 17 48 1 40 18 19 1 41 18 49 1 42 19 20 1 43 19 50 1 44 19 51 1 45 20 21 2 46 20 52 1 47 21 22 1 48 21 53 1 49 22 23 1 50 22 54 1 51 22 55 1 52 23 24 1 53 23 56 1 54 23 57 1 55 24 25 2 56 24 26 1 57 27 58 1 58 28 59 1 @MOLECULE ZINC12495988 12 12 0 0 0 SMALL USER_CHARGES tetrahydrofuran-3-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.2113 2 C2 1.5037 -0.3657 -0.0051 C.3 1 <0> 0.0456 3 O1 2.1548 0.7954 0.5577 O.3 1 <0> -0.3591 4 C3 1.4466 1.9228 -0.0014 C.3 1 <0> -0.0020 5 C4 -0.0185 1.5166 0.0104 C.2 1 <0> 0.3471 6 O2 -0.9847 2.2411 0.0191 O.2 1 <0> -0.4230 7 H1 -0.4711 -0.3483 0.8129 H 1 <0> 0.1002 8 H2 -0.4863 -0.3869 -0.8941 H 1 <0> 0.1128 9 H3 1.6872 -1.2432 0.6149 H 1 <0> 0.1060 10 H4 1.8489 -0.5393 -1.0243 H 1 <0> 0.0743 11 H5 1.7798 2.0997 -0.9275 H 1 <0> 0.0907 12 H6 1.5986 2.8086 0.6152 H 1 <0> 0.1189 @BOND 1 1 5 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 6 2 @MOLECULE ZINC02047403 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3646 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5917 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5090 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1100 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3155 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5484 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4696 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2653 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4607 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3180 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1236 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0760 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0919 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0467 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0981 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0535 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0969 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3465 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.0807 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.5652 21 O3 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5500 22 O4 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5334 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8174 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2059 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2233 26 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0658 27 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0632 28 H9 2.6365 -7.8233 -0.8888 H 1 <0> 0.3862 29 H10 0.1132 -6.7179 2.3369 H 1 <0> 0.3874 30 H11 -1.1790 -2.9622 2.7909 H 1 <0> 0.3911 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4110 32 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 26 1 29 19 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC03978521 83 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6368 1.7831 0.7798 C.3 1 <0> -0.1521 2 C2 -0.4683 0.2625 0.7657 C.3 1 <0> -0.0819 3 H1 -1.4468 -0.2107 0.6845 H 1 <0> 0.0736 4 C3 0.2099 -0.1875 2.0612 C.3 1 <0> -0.1344 5 C4 -0.6653 0.1978 3.2555 C.3 1 <0> -0.1213 6 C5 0.0129 -0.2523 4.5511 C.3 1 <0> -0.1143 7 C6 -0.8623 0.1330 5.7454 C.3 1 <0> -0.0981 8 C7 -2.1780 -0.6456 5.6857 C.3 1 <0> -0.1490 9 C8 -0.1287 -0.2041 7.0451 C.3 1 <0> -0.1489 10 C9 0.3907 -0.1416 -0.4233 C.3 1 <0> -0.0719 11 H2 1.4227 0.2077 -0.2609 H 1 <0> 0.0660 12 C10 -0.1416 0.4816 -1.7401 C.3 1 <0> -0.1199 13 C11 -0.2570 -0.7052 -2.7447 C.3 1 <0> -0.1128 14 C12 -0.6161 -1.8594 -1.7978 C.3 1 <0> -0.0223 15 C13 0.4108 -1.6465 -0.6619 C.3 1 <0> -0.0410 16 C14 0.0277 -2.5745 0.4669 C.3 1 <0> -0.1052 17 C15 0.1572 -4.0110 -0.0405 C.3 1 <0> -0.0791 18 C16 -0.1127 -4.2049 -1.5106 C.2 1 <0> -0.1052 19 C17 -0.4519 -3.2496 -2.3394 C.2 1 <0> -0.0947 20 C18 -0.7189 -3.4307 -3.8101 C.3 1 <0> -0.0795 21 C19 -0.3659 -4.8274 -4.3168 C.3 1 <0> -0.1122 22 C20 -0.8109 -5.8231 -3.2471 C.3 1 <0> -0.0564 23 H3 -1.8400 -5.5009 -2.9466 H 1 <0> 0.0608 24 C21 0.0509 -5.6322 -2.0174 C.3 1 <0> -0.0103 25 C22 -0.3557 -6.6148 -0.9223 C.3 1 <0> -0.1038 26 C23 -0.2735 -8.0448 -1.4513 C.3 1 <0> -0.1498 27 C24 -1.2299 -8.2253 -2.6235 C.3 1 <0> 0.1175 28 H4 -2.2576 -8.0814 -2.2811 H 1 <0> 0.0501 29 C25 -0.9392 -7.2385 -3.7577 C.3 1 <0> -0.0379 30 C26 -2.1461 -7.3021 -4.7233 C.3 1 <0> -0.1458 31 C27 0.2923 -7.6945 -4.5416 C.3 1 <0> -0.1376 32 O1 -1.0977 -9.5583 -3.1357 O.3 1 <0> -0.5652 33 C28 1.5363 -5.8252 -2.3207 C.3 1 <0> -0.1459 34 C29 1.8306 -2.0117 -1.1495 C.3 1 <0> -0.1466 35 C30 -2.0605 -1.6827 -1.3277 C.3 1 <0> -0.1378 36 H5 0.3418 2.2564 0.8610 H 1 <0> 0.0517 37 H6 -1.1199 2.1037 -0.1432 H 1 <0> 0.0549 38 H7 -1.2522 2.0726 1.6316 H 1 <0> 0.0551 39 H8 0.3453 -1.2690 2.0438 H 1 <0> 0.0824 40 H9 1.1813 0.2988 2.1507 H 1 <0> 0.0566 41 H10 -0.8006 1.2792 3.2729 H 1 <0> 0.0611 42 H11 -1.6367 -0.2886 3.1660 H 1 <0> 0.0613 43 H12 0.1483 -1.3337 4.5337 H 1 <0> 0.0596 44 H13 0.9843 0.2340 4.6406 H 1 <0> 0.0590 45 H14 -1.0711 1.2023 5.7129 H 1 <0> 0.0672 46 H15 -2.7006 -0.4054 4.7598 H 1 <0> 0.0563 47 H16 -1.9692 -1.7149 5.7182 H 1 <0> 0.0530 48 H17 -2.8015 -0.3711 6.5366 H 1 <0> 0.0516 49 H18 0.8087 0.3506 7.0876 H 1 <0> 0.0531 50 H19 -0.7522 0.0704 7.8959 H 1 <0> 0.0532 51 H20 0.0801 -1.2734 7.0776 H 1 <0> 0.0534 52 H21 -1.1125 0.9410 -1.5836 H 1 <0> 0.0687 53 H22 0.5628 1.2225 -2.1171 H 1 <0> 0.0588 54 H23 -1.0636 -0.5261 -3.4566 H 1 <0> 0.0620 55 H24 0.6771 -0.8846 -3.2596 H 1 <0> 0.0695 56 H25 0.7307 -2.4378 1.3071 H 1 <0> 0.0687 57 H26 -0.9731 -2.3993 0.8485 H 1 <0> 0.0695 58 H27 1.1590 -4.3754 0.1907 H 1 <0> 0.0658 59 H28 -0.5442 -4.6307 0.5287 H 1 <0> 0.0644 60 H29 -1.7764 -3.2446 -4.0107 H 1 <0> 0.0665 61 H30 -0.1306 -2.6972 -4.3650 H 1 <0> 0.0686 62 H31 -0.9100 -4.9967 -5.2533 H 1 <0> 0.0647 63 H32 0.6985 -4.8877 -4.5190 H 1 <0> 0.0696 64 H33 0.3158 -6.4969 -0.0692 H 1 <0> 0.0680 65 H34 -1.3772 -6.3961 -0.6053 H 1 <0> 0.0622 66 H35 0.7414 -8.2970 -1.7453 H 1 <0> 0.0756 67 H36 -0.5725 -8.7323 -0.6454 H 1 <0> 0.0588 68 H37 -1.9812 -6.6189 -5.5564 H 1 <0> 0.0553 69 H38 -2.2546 -8.3182 -5.1028 H 1 <0> 0.0618 70 H39 -3.0527 -7.0142 -4.1912 H 1 <0> 0.0490 71 H40 1.1597 -7.7051 -3.8817 H 1 <0> 0.0573 72 H41 0.1223 -8.6970 -4.9343 H 1 <0> 0.0635 73 H42 0.4725 -7.0065 -5.3676 H 1 <0> 0.0512 74 H43 -1.2986 -10.2494 -2.4899 H 1 <0> 0.3740 75 H44 2.1256 -5.5313 -1.4521 H 1 <0> 0.0526 76 H45 1.7269 -6.8733 -2.5514 H 1 <0> 0.0623 77 H46 1.8158 -5.2085 -3.1750 H 1 <0> 0.0588 78 H47 2.5565 -1.7578 -0.3770 H 1 <0> 0.0489 79 H48 1.8798 -3.0806 -1.3571 H 1 <0> 0.0648 80 H49 2.0573 -1.4542 -2.0583 H 1 <0> 0.0531 81 H50 -2.7294 -1.7184 -2.1876 H 1 <0> 0.0520 82 H51 -2.3174 -2.4834 -0.6341 H 1 <0> 0.0544 83 H52 -2.1643 -0.7205 -0.8262 H 1 <0> 0.0630 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 15 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 19 1 36 14 15 1 37 14 35 1 38 15 16 1 39 15 34 1 40 16 17 1 41 16 56 1 42 16 57 1 43 17 18 1 44 17 58 1 45 17 59 1 46 18 24 1 47 18 19 2 48 19 20 1 49 20 21 1 50 20 60 1 51 20 61 1 52 21 22 1 53 21 62 1 54 21 63 1 55 22 23 1 56 22 29 1 57 22 24 1 58 24 25 1 59 24 33 1 60 25 26 1 61 25 64 1 62 25 65 1 63 26 27 1 64 26 66 1 65 26 67 1 66 27 28 1 67 27 29 1 68 27 32 1 69 29 30 1 70 29 31 1 71 30 68 1 72 30 69 1 73 30 70 1 74 31 71 1 75 31 72 1 76 31 73 1 77 32 74 1 78 33 75 1 79 33 76 1 80 33 77 1 81 34 78 1 82 34 79 1 83 34 80 1 84 35 81 1 85 35 82 1 86 35 83 1 @MOLECULE ZINC03978522 83 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3006 1.2170 -0.6861 C.3 1 <0> -0.1658 2 C2 -0.3352 -0.3123 -0.6563 C.3 1 <0> -0.0820 3 H1 -1.3494 -0.6487 -0.4409 H 1 <0> 0.0738 4 C3 0.1057 -0.8590 -2.0156 C.3 1 <0> -0.1169 5 C4 -0.9117 -0.4520 -3.0833 C.3 1 <0> -0.1223 6 C5 -0.4709 -0.9987 -4.4426 C.3 1 <0> -0.1149 7 C6 -1.4882 -0.5916 -5.5104 C.3 1 <0> -0.0981 8 C7 -1.4834 0.9305 -5.6654 C.3 1 <0> -0.1493 9 C8 -1.1151 -1.2413 -6.8444 C.3 1 <0> -0.1490 10 C9 0.6077 -0.8199 0.4245 C.3 1 <0> -0.0714 11 H2 1.6105 -0.3948 0.2603 H 1 <0> 0.0659 12 C10 0.7151 -2.3670 0.3968 C.3 1 <0> -0.1198 13 C11 0.4559 -2.8280 1.8635 C.3 1 <0> -0.1126 14 C12 -0.5383 -1.7582 2.3377 C.3 1 <0> -0.0224 15 C13 0.1466 -0.4672 1.8335 C.3 1 <0> -0.0405 16 C14 -0.8365 0.6640 2.0232 C.3 1 <0> -0.1049 17 C15 -1.1024 0.8099 3.5217 C.3 1 <0> -0.0796 18 C16 -1.0144 -0.4643 4.3218 C.2 1 <0> -0.1052 19 C17 -0.7471 -1.6437 3.8197 C.2 1 <0> -0.0951 20 C18 -0.6517 -2.9220 4.6096 C.3 1 <0> -0.0794 21 C19 -0.7040 -2.6999 6.1196 C.3 1 <0> -0.1123 22 C20 -1.7508 -1.6188 6.3824 C.3 1 <0> -0.0563 23 H3 -2.6340 -1.8970 5.7533 H 1 <0> 0.0608 24 C21 -1.2467 -0.3075 5.8192 C.3 1 <0> -0.0104 25 C22 -2.2614 0.8057 6.0668 C.3 1 <0> -0.1038 26 C23 -2.5612 0.9121 7.5601 C.3 1 <0> -0.1498 27 C24 -3.1617 -0.3928 8.0681 C.3 1 <0> 0.1175 28 H4 -4.1195 -0.5706 7.5728 H 1 <0> 0.0501 29 C25 -2.2381 -1.5869 7.8114 C.3 1 <0> -0.0380 30 C26 -3.0759 -2.8613 8.0706 C.3 1 <0> -0.1458 31 C27 -1.0916 -1.5852 8.8235 C.3 1 <0> -0.1363 32 O1 -3.3863 -0.2872 9.4805 O.3 1 <0> -0.5652 33 C28 0.0911 0.1052 6.4323 C.3 1 <0> -0.1458 34 C29 1.4136 -0.1735 2.6674 C.3 1 <0> -0.1463 35 C30 -1.8906 -2.0081 1.6689 C.3 1 <0> -0.1379 36 H5 0.7311 1.5588 -0.6035 H 1 <0> 0.0510 37 H6 -0.7268 1.5718 -1.6245 H 1 <0> 0.0542 38 H7 -0.8815 1.6099 0.1483 H 1 <0> 0.0692 39 H8 1.0836 -0.4513 -2.2713 H 1 <0> 0.0588 40 H9 0.1666 -1.9463 -1.9675 H 1 <0> 0.0631 41 H10 -1.8897 -0.8597 -2.8275 H 1 <0> 0.0582 42 H11 -0.9726 0.6353 -3.1314 H 1 <0> 0.0667 43 H12 0.5071 -0.5910 -4.6984 H 1 <0> 0.0601 44 H13 -0.4100 -2.0859 -4.3945 H 1 <0> 0.0594 45 H14 -2.4823 -0.9231 -5.2102 H 1 <0> 0.0675 46 H15 -1.7492 1.3934 -4.7150 H 1 <0> 0.0561 47 H16 -0.4894 1.2620 -5.9655 H 1 <0> 0.0531 48 H17 -2.2082 1.2206 -6.4261 H 1 <0> 0.0520 49 H18 -1.1186 -2.3257 -6.7339 H 1 <0> 0.0532 50 H19 -1.8399 -0.9513 -7.6050 H 1 <0> 0.0534 51 H20 -0.1211 -0.9098 -7.1445 H 1 <0> 0.0535 52 H21 -0.0275 -2.7925 -0.2707 H 1 <0> 0.0682 53 H22 1.7135 -2.6689 0.0816 H 1 <0> 0.0589 54 H23 -0.0058 -3.8160 1.8776 H 1 <0> 0.0620 55 H24 1.3642 -2.8200 2.4509 H 1 <0> 0.0695 56 H25 -0.3879 1.6037 1.6564 H 1 <0> 0.0669 57 H26 -1.7697 0.5186 1.4881 H 1 <0> 0.0692 58 H27 -0.4030 1.5395 3.9323 H 1 <0> 0.0658 59 H28 -2.1064 1.2309 3.6434 H 1 <0> 0.0643 60 H29 -1.4736 -3.5836 4.3265 H 1 <0> 0.0665 61 H30 0.2885 -3.4176 4.3603 H 1 <0> 0.0686 62 H31 -0.9965 -3.6448 6.5922 H 1 <0> 0.0648 63 H32 0.2786 -2.4197 6.4848 H 1 <0> 0.0695 64 H33 -1.8512 1.7504 5.7037 H 1 <0> 0.0681 65 H34 -3.1797 0.5819 5.5205 H 1 <0> 0.0622 66 H35 -1.6671 1.1647 8.1231 H 1 <0> 0.0756 67 H36 -3.2949 1.7185 7.7118 H 1 <0> 0.0588 68 H37 -2.4560 -3.7430 7.9078 H 1 <0> 0.0553 69 H38 -3.4369 -2.8558 9.0991 H 1 <0> 0.0619 70 H39 -3.9251 -2.8831 7.3876 H 1 <0> 0.0490 71 H40 -0.5371 -0.6503 8.7430 H 1 <0> 0.0569 72 H41 -1.4963 -1.6820 9.8310 H 1 <0> 0.0624 73 H42 -0.4243 -2.4223 8.6180 H 1 <0> 0.0515 74 H43 -3.9904 0.4253 9.7305 H 1 <0> 0.3741 75 H44 0.4739 0.9830 5.9118 H 1 <0> 0.0524 76 H45 -0.0499 0.3409 7.4871 H 1 <0> 0.0624 77 H46 0.8034 -0.7142 6.3351 H 1 <0> 0.0584 78 H47 1.9434 0.6761 2.2364 H 1 <0> 0.0487 79 H48 1.1277 0.0590 3.6932 H 1 <0> 0.0647 80 H49 2.0638 -1.0483 2.6609 H 1 <0> 0.0530 81 H50 -2.2669 -2.9873 1.9650 H 1 <0> 0.0520 82 H51 -2.5971 -1.2383 1.9790 H 1 <0> 0.0543 83 H52 -1.7716 -1.9770 0.5858 H 1 <0> 0.0632 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 15 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 19 1 36 14 15 1 37 14 35 1 38 15 16 1 39 15 34 1 40 16 17 1 41 16 56 1 42 16 57 1 43 17 18 1 44 17 58 1 45 17 59 1 46 18 24 1 47 18 19 2 48 19 20 1 49 20 21 1 50 20 60 1 51 20 61 1 52 21 22 1 53 21 62 1 54 21 63 1 55 22 23 1 56 22 29 1 57 22 24 1 58 24 25 1 59 24 33 1 60 25 26 1 61 25 64 1 62 25 65 1 63 26 27 1 64 26 66 1 65 26 67 1 66 27 28 1 67 27 29 1 68 27 32 1 69 29 30 1 70 29 31 1 71 30 68 1 72 30 69 1 73 30 70 1 74 31 71 1 75 31 72 1 76 31 73 1 77 32 74 1 78 33 75 1 79 33 76 1 80 33 77 1 81 34 78 1 82 34 79 1 83 34 80 1 84 35 81 1 85 35 82 1 86 35 83 1 @MOLECULE ZINC02531049 20 19 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxypentanal @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0447 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0846 3 H1 -0.8452 2.6775 -1.1811 H 1 <0> 0.1090 4 C3 0.0310 1.2054 -2.4872 C.3 1 <0> 0.0539 5 H2 0.1235 0.1205 -2.5376 H 1 <0> 0.1085 6 C4 -0.7090 1.7122 -3.7268 C.3 1 <0> 0.0282 7 H3 -0.7939 2.7075 -3.6806 H 1 <0> 0.1179 8 C5 0.0628 1.3308 -4.9636 C.2 1 <0> 0.3149 9 O1 -0.4490 0.6285 -5.8021 O.2 1 <0> -0.4414 10 O2 -2.0108 1.1250 -3.7777 O.3 1 <0> -0.5196 11 O3 1.3327 1.7926 -2.4363 O.3 1 <0> -0.5466 12 O4 -2.0545 1.0054 -1.2824 O.3 1 <0> -0.5277 13 O5 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5648 14 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0485 15 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0638 16 H6 1.0738 1.6855 -5.1000 H 1 <0> 0.1089 17 H7 -2.0050 0.1591 -3.8239 H 1 <0> 0.3783 18 H8 1.3270 2.7585 -2.3901 H 1 <0> 0.3857 19 H9 -2.0487 0.0395 -1.3286 H 1 <0> 0.3708 20 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3824 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 19 13 20 1 @MOLECULE ZINC03978524 83 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2092 2.3461 0.5188 C.3 1 <0> -0.1513 2 C2 0.3959 0.8328 0.3920 C.3 1 <0> -0.0868 3 H1 -0.5794 0.3461 0.3804 H 1 <0> 0.0764 4 C3 1.1386 0.5177 -0.9080 C.3 1 <0> -0.1215 5 C4 0.2833 0.9483 -2.1012 C.3 1 <0> -0.1224 6 C5 1.0260 0.6332 -3.4012 C.3 1 <0> -0.1143 7 C6 0.1707 1.0638 -4.5945 C.3 1 <0> -0.0980 8 C7 0.0056 2.5848 -4.5812 C.3 1 <0> -0.1492 9 C8 0.8562 0.6366 -5.8939 C.3 1 <0> -0.1489 10 C9 1.2092 0.3175 1.5822 C.3 1 <0> -0.0719 11 H2 2.2023 0.7567 1.5803 H 1 <0> 0.0711 12 C10 0.4667 0.6278 2.9092 C.3 1 <0> -0.1190 13 C11 0.2795 -0.7378 3.6332 C.3 1 <0> -0.1114 14 C12 1.4177 -1.5751 3.0305 C.3 1 <0> -0.0248 15 C13 1.2923 -1.2102 1.5332 C.3 1 <0> -0.0424 16 C14 2.4764 -1.8204 0.8198 C.3 1 <0> -0.1079 17 C15 2.3991 -3.3385 0.9631 C.3 1 <0> -0.0762 18 C16 1.7550 -3.8341 2.2343 C.2 1 <0> -0.1042 19 C17 1.2960 -3.0611 3.1847 C.2 1 <0> -0.0946 20 C18 0.6510 -3.5518 4.4565 C.3 1 <0> -0.0799 21 C19 0.3211 -5.0431 4.4159 C.3 1 <0> -0.1121 22 C20 1.5310 -5.7449 3.7991 C.3 1 <0> -0.0566 23 H3 2.4281 -5.3027 4.3040 H 1 <0> 0.0614 24 C21 1.6299 -5.3488 2.3423 C.3 1 <0> -0.0098 25 C22 2.8397 -6.0155 1.6915 C.3 1 <0> -0.1035 26 C23 2.7252 -7.5330 1.8413 C.3 1 <0> -0.1506 27 C24 2.6970 -7.9251 3.3117 C.3 1 <0> 0.1187 28 H4 3.6569 -7.6669 3.7725 H 1 <0> 0.0483 29 C25 1.5754 -7.2287 4.0846 C.3 1 <0> -0.0380 30 C26 0.2406 -7.9225 3.8142 C.3 1 <0> -0.1357 31 C27 1.8908 -7.4185 5.5891 C.3 1 <0> -0.1467 32 O1 2.5186 -9.3443 3.4149 O.3 1 <0> -0.5656 33 C28 0.3771 -5.7365 1.5535 C.3 1 <0> -0.1457 34 C29 -0.0154 -1.7536 0.9386 C.3 1 <0> -0.1472 35 C30 2.7474 -1.1020 3.6199 C.3 1 <0> -0.1336 36 H5 1.1844 2.8327 0.5304 H 1 <0> 0.0510 37 H6 -0.3699 2.7130 -0.3286 H 1 <0> 0.0541 38 H7 -0.3199 2.5706 1.4449 H 1 <0> 0.0539 39 H8 2.0852 1.0578 -0.9257 H 1 <0> 0.0579 40 H9 1.3304 -0.5537 -0.9663 H 1 <0> 0.0720 41 H10 -0.6633 0.4082 -2.0835 H 1 <0> 0.0579 42 H11 0.0914 2.0197 -2.0429 H 1 <0> 0.0655 43 H12 1.9726 1.1733 -3.4189 H 1 <0> 0.0598 44 H13 1.2178 -0.4382 -3.4595 H 1 <0> 0.0590 45 H14 -0.8093 0.5913 -4.5284 H 1 <0> 0.0674 46 H15 -0.4827 2.8892 -3.6554 H 1 <0> 0.0561 47 H16 0.9857 3.0572 -4.6473 H 1 <0> 0.0530 48 H17 -0.6037 2.8916 -5.4313 H 1 <0> 0.0518 49 H18 0.9738 -0.4470 -5.9034 H 1 <0> 0.0531 50 H19 0.2469 0.9434 -6.7440 H 1 <0> 0.0533 51 H20 1.8363 1.1090 -5.9600 H 1 <0> 0.0534 52 H21 1.0587 1.3032 3.5236 H 1 <0> 0.0616 53 H22 -0.5065 1.0700 2.6966 H 1 <0> 0.0643 54 H23 0.4343 -0.6182 4.7081 H 1 <0> 0.0600 55 H24 -0.6939 -1.1679 3.4322 H 1 <0> 0.0703 56 H25 2.4164 -1.5681 -0.2515 H 1 <0> 0.0641 57 H26 3.4247 -1.4455 1.1911 H 1 <0> 0.0654 58 H27 1.8626 -3.7462 0.1064 H 1 <0> 0.0668 59 H28 3.4218 -3.7299 0.9237 H 1 <0> 0.0642 60 H29 1.3300 -3.3666 5.2904 H 1 <0> 0.0661 61 H30 -0.2707 -2.9945 4.6265 H 1 <0> 0.0692 62 H31 0.1597 -5.3925 5.4410 H 1 <0> 0.0650 63 H32 -0.5865 -5.2063 3.8462 H 1 <0> 0.0701 64 H33 2.8736 -5.7573 0.6313 H 1 <0> 0.0685 65 H34 3.7520 -5.6659 2.1763 H 1 <0> 0.0623 66 H35 1.8470 -7.9093 1.3265 H 1 <0> 0.0753 67 H36 3.6089 -7.9928 1.3731 H 1 <0> 0.0580 68 H37 0.0326 -7.9060 2.7444 H 1 <0> 0.0570 69 H38 0.2916 -8.9555 4.1586 H 1 <0> 0.0622 70 H39 -0.5545 -7.4009 4.3470 H 1 <0> 0.0517 71 H40 1.1123 -6.9438 6.1863 H 1 <0> 0.0556 72 H41 1.9284 -8.4828 5.8211 H 1 <0> 0.0613 73 H42 2.8538 -6.9623 5.8188 H 1 <0> 0.0492 74 H43 3.2182 -9.8604 2.9916 H 1 <0> 0.3743 75 H44 0.4366 -5.3182 0.5487 H 1 <0> 0.0527 76 H45 0.3085 -6.8225 1.4914 H 1 <0> 0.0626 77 H46 -0.5059 -5.3448 2.0584 H 1 <0> 0.0582 78 H47 -0.1366 -1.3775 -0.0772 H 1 <0> 0.0611 79 H48 0.0184 -2.8429 0.9212 H 1 <0> 0.0588 80 H49 -0.8562 -1.4259 1.5501 H 1 <0> 0.0541 81 H50 2.7403 -1.2525 4.6994 H 1 <0> 0.0523 82 H51 3.5641 -1.6732 3.1787 H 1 <0> 0.0545 83 H52 2.8852 -0.0430 3.4016 H 1 <0> 0.0578 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 15 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 19 1 36 14 15 1 37 14 35 1 38 15 16 1 39 15 34 1 40 16 17 1 41 16 56 1 42 16 57 1 43 17 18 1 44 17 58 1 45 17 59 1 46 18 24 1 47 18 19 2 48 19 20 1 49 20 21 1 50 20 60 1 51 20 61 1 52 21 22 1 53 21 62 1 54 21 63 1 55 22 23 1 56 22 29 1 57 22 24 1 58 24 25 1 59 24 33 1 60 25 26 1 61 25 64 1 62 25 65 1 63 26 27 1 64 26 66 1 65 26 67 1 66 27 28 1 67 27 29 1 68 27 32 1 69 29 30 1 70 29 31 1 71 30 68 1 72 30 69 1 73 30 70 1 74 31 71 1 75 31 72 1 76 31 73 1 77 32 74 1 78 33 75 1 79 33 76 1 80 33 77 1 81 34 78 1 82 34 79 1 83 34 80 1 84 35 81 1 85 35 82 1 86 35 83 1 @MOLECULE ZINC27645290 59 58 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid @ATOM 1 C1 3.6274 8.3402 3.2580 C.3 1 <0> -0.1520 2 C2 2.3462 8.0559 2.4715 C.3 1 <0> -0.1123 3 C3 1.3814 7.2491 3.3427 C.3 1 <0> 0.1245 4 H1 1.8746 6.3628 3.7685 H 1 <0> 0.0626 5 C4 0.1541 6.8580 2.5171 C.3 1 <0> 0.0917 6 H2 0.4333 6.2220 1.6641 H 1 <0> 0.0558 7 C5 -0.8659 6.1601 3.4189 C.3 1 <0> -0.1359 8 C6 -2.0193 5.6661 2.5842 C.2 1 <0> -0.1720 9 C7 -2.4003 4.4155 2.6681 C.2 1 <0> -0.1400 10 C8 -1.8152 3.5192 3.7289 C.3 1 <0> -0.0837 11 C9 -2.9294 2.8566 4.4973 C.2 1 <0> -0.1640 12 C10 -2.9495 1.5534 4.6290 C.2 1 <0> -0.1428 13 C11 -1.7747 0.7310 4.1658 C.3 1 <0> -0.0837 14 C12 -1.3085 -0.1571 5.2905 C.2 1 <0> -0.1667 15 C13 -1.1839 -1.4468 5.0981 C.2 1 <0> -0.1402 16 C14 -1.3372 -2.0203 3.7130 C.3 1 <0> -0.0844 17 C15 -0.1302 -2.8590 3.3801 C.2 1 <0> -0.1722 18 C16 -0.2830 -4.0971 2.9802 C.2 1 <0> -0.1352 19 C17 -1.6629 -4.6326 2.6969 C.3 1 <0> -0.0907 20 C18 -1.6899 -5.2492 1.3221 C.2 1 <0> -0.1758 21 C19 -2.0573 -6.4976 1.1713 C.2 1 <0> -0.1393 22 C20 -2.2797 -7.3689 2.3805 C.3 1 <0> -0.0879 23 C21 -3.7282 -7.8614 2.3947 C.3 1 <0> -0.1529 24 C22 -3.9507 -8.7328 3.6040 C.2 1 <0> 0.4574 25 O1 -3.0438 -8.9387 4.3753 O.co2 1 <0> -0.6420 26 O2 -5.1564 -9.2801 3.8242 O.co2 1 <0> -0.7780 27 O3 -0.4337 8.0317 1.9523 O.3 1 <0> -0.5852 28 O4 0.9717 8.0414 4.4592 O.3 1 <0> -0.5870 29 H3 4.3211 8.9203 2.6316 H 1 <0> 0.0531 30 H4 4.1001 7.3893 3.5449 H 1 <0> 0.0504 31 H5 3.3821 8.9154 4.1630 H 1 <0> 0.0616 32 H6 1.8735 9.0068 2.1846 H 1 <0> 0.0784 33 H7 2.5915 7.4807 1.5665 H 1 <0> 0.0716 34 H8 -0.3869 5.3080 3.9233 H 1 <0> 0.0840 35 H9 -1.2364 6.8710 4.1721 H 1 <0> 0.0807 36 H10 -2.5413 6.3557 1.9045 H 1 <0> 0.1114 37 H11 -3.1473 4.0197 1.9643 H 1 <0> 0.1135 38 H12 -1.1890 2.7495 3.2540 H 1 <0> 0.0864 39 H13 -1.2009 4.1183 4.4172 H 1 <0> 0.0806 40 H14 -3.7258 3.4673 4.9476 H 1 <0> 0.1105 41 H15 -3.8239 1.0594 5.0777 H 1 <0> 0.1135 42 H16 -2.0766 0.1101 3.3094 H 1 <0> 0.0865 43 H17 -0.9555 1.3998 3.8631 H 1 <0> 0.0804 44 H18 -1.0728 0.2777 6.2730 H 1 <0> 0.1093 45 H19 -0.9674 -2.1112 5.9476 H 1 <0> 0.1132 46 H20 -2.2409 -2.6462 3.6733 H 1 <0> 0.0882 47 H21 -1.4265 -1.2008 2.9846 H 1 <0> 0.0797 48 H22 0.8791 -2.4316 3.4729 H 1 <0> 0.1069 49 H23 0.5959 -4.7459 2.8512 H 1 <0> 0.1108 50 H24 -1.9211 -5.3955 3.4461 H 1 <0> 0.0969 51 H25 -2.3922 -3.8105 2.7445 H 1 <0> 0.0812 52 H26 -1.4011 -4.6511 0.4452 H 1 <0> 0.1033 53 H27 -2.2035 -6.9098 0.1620 H 1 <0> 0.1060 54 H28 -1.5992 -8.2322 2.3405 H 1 <0> 0.0715 55 H29 -2.0811 -6.7875 3.2929 H 1 <0> 0.0782 56 H30 -4.4086 -6.9980 2.4347 H 1 <0> 0.0626 57 H31 -3.9268 -8.4428 1.4823 H 1 <0> 0.0627 58 H32 -1.3319 7.9486 1.3228 H 1 <0> 0.3991 59 H33 0.2734 7.6268 5.2011 H 1 <0> 0.3990 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 5 1 10 3 28 1 11 5 6 1 12 5 7 1 13 5 27 1 14 7 8 1 15 7 34 1 16 7 35 1 17 8 9 2 18 8 36 1 19 9 10 1 20 9 37 1 21 10 11 1 22 10 38 1 23 10 39 1 24 11 12 2 25 11 40 1 26 12 13 1 27 12 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 15 2 32 14 44 1 33 15 16 1 34 15 45 1 35 16 17 1 36 16 46 1 37 16 47 1 38 17 18 2 39 17 48 1 40 18 19 1 41 18 49 1 42 19 20 1 43 19 50 1 44 19 51 1 45 20 21 2 46 20 52 1 47 21 22 1 48 21 53 1 49 22 23 1 50 22 54 1 51 22 55 1 52 23 24 1 53 23 56 1 54 23 57 1 55 24 25 2 56 24 26 1 57 27 58 1 58 28 59 1 @MOLECULE ZINC18140538 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0441 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0877 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1090 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0553 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1058 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0365 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1276 8 C5 -2.8179 -2.5836 -0.2345 C.2 1 <0> 0.3243 9 O1 -3.3999 -2.9695 0.7507 O.2 1 <0> -0.4315 10 C6 -3.5011 -2.6230 -1.5771 C.3 1 <0> 0.0814 11 O2 -4.8195 -3.1528 -1.4253 O.3 1 <0> -0.7423 12 P1 -5.8374 -3.3384 -2.6589 P.3 1 <0> 2.1242 13 O3 -6.0108 -1.9707 -3.4030 O.2 1 <0> -1.1841 14 O4 -5.2641 -4.4048 -3.6531 O.3 1 <0> -1.1850 15 O5 -7.2276 -3.8202 -2.1208 O.3 1 <0> -1.1639 16 O6 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5250 17 O7 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5359 18 O8 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5309 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5672 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0679 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0477 22 H6 -3.5598 -1.6138 -1.9847 H 1 <0> 0.0862 23 H7 -2.9309 -3.2566 -2.2565 H 1 <0> 0.0652 24 H8 -1.2915 -2.2632 1.8905 H 1 <0> 0.3745 25 H9 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3850 26 H10 0.1188 -0.2046 2.0138 H 1 <0> 0.3678 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3755 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 24 1 24 17 25 1 25 18 26 1 26 19 27 1 @MOLECULE ZINC27645296 59 58 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid @ATOM 1 C1 -8.5240 3.3493 -1.4256 C.3 1 <0> -0.1511 2 C2 -7.5996 2.2717 -0.8553 C.3 1 <0> -0.1126 3 C3 -7.0385 2.7403 0.4888 C.3 1 <0> 0.1257 4 H1 -7.8421 3.0711 1.1631 H 1 <0> 0.0563 5 C4 -6.2147 1.6148 1.1177 C.3 1 <0> 0.0931 6 H2 -5.4111 1.2841 0.4433 H 1 <0> 0.0583 7 C5 -5.6535 2.0833 2.4618 C.3 1 <0> -0.1347 8 C6 -4.7431 1.0219 3.0235 C.2 1 <0> -0.1734 9 C7 -3.5286 1.3343 3.4025 C.2 1 <0> -0.1387 10 C8 -3.1037 2.7792 3.4544 C.3 1 <0> -0.0832 11 C9 -2.5198 3.0827 4.8102 C.2 1 <0> -0.1647 12 C10 -1.3320 3.6270 4.9049 C.2 1 <0> -0.1420 13 C11 -0.6230 4.1088 3.6656 C.3 1 <0> -0.0839 14 C12 -0.2045 5.5445 3.8524 C.2 1 <0> -0.1664 15 C13 1.0426 5.8941 3.6560 C.2 1 <0> -0.1403 16 C14 2.0205 4.9041 3.0776 C.3 1 <0> -0.0843 17 C15 2.7005 5.5120 1.8779 C.2 1 <0> -0.1719 18 C16 4.0085 5.5423 1.8119 C.2 1 <0> -0.1356 19 C17 4.8323 4.8280 2.8522 C.3 1 <0> -0.0906 20 C18 5.8260 3.9225 2.1712 C.2 1 <0> -0.1756 21 C19 7.1061 4.0521 2.4175 C.2 1 <0> -0.1395 22 C20 7.6017 5.2150 3.2379 C.3 1 <0> -0.0879 23 C21 8.3081 4.6915 4.4900 C.3 1 <0> -0.1528 24 C22 8.8036 5.8545 5.3104 C.2 1 <0> 0.4574 25 O1 8.6115 6.9859 4.9324 O.co2 1 <0> -0.6419 26 O2 9.4585 5.6334 6.4611 O.co2 1 <0> -0.7781 27 O3 -7.0475 0.4716 1.3217 O.3 1 <0> -0.5943 28 O4 -6.2057 3.8834 0.2848 O.3 1 <0> -0.5882 29 H3 -8.9274 3.0124 -2.3919 H 1 <0> 0.0533 30 H4 -7.9564 4.2805 -1.5698 H 1 <0> 0.0613 31 H5 -9.3527 3.5297 -0.7251 H 1 <0> 0.0511 32 H6 -8.1672 1.3405 -0.7111 H 1 <0> 0.0841 33 H7 -6.7709 2.0913 -1.5558 H 1 <0> 0.0667 34 H8 -5.0859 3.0144 2.3176 H 1 <0> 0.0846 35 H9 -6.4822 2.2638 3.1623 H 1 <0> 0.0779 36 H10 -5.0983 -0.0151 3.1153 H 1 <0> 0.1112 37 H11 -2.8190 0.5419 3.6828 H 1 <0> 0.1136 38 H12 -2.3466 2.9668 2.6788 H 1 <0> 0.0876 39 H13 -3.9768 3.4247 3.2783 H 1 <0> 0.0802 40 H14 -3.0910 2.8472 5.7203 H 1 <0> 0.1101 41 H15 -0.8522 3.7323 5.8891 H 1 <0> 0.1132 42 H16 0.2672 3.4876 3.4875 H 1 <0> 0.0864 43 H17 -1.3010 4.0338 2.8027 H 1 <0> 0.0812 44 H18 -0.9463 6.2988 4.1537 H 1 <0> 0.1095 45 H19 1.3760 6.9103 3.9133 H 1 <0> 0.1131 46 H20 2.7749 4.6481 3.8361 H 1 <0> 0.0880 47 H21 1.4836 3.9938 2.7726 H 1 <0> 0.0798 48 H22 2.0986 5.9303 1.0577 H 1 <0> 0.1071 49 H23 4.5056 6.0891 0.9971 H 1 <0> 0.1108 50 H24 5.3694 5.5667 3.4652 H 1 <0> 0.0967 51 H25 4.1712 4.2289 3.4956 H 1 <0> 0.0812 52 H26 5.4765 3.1528 1.4674 H 1 <0> 0.1034 53 H27 7.8193 3.3121 2.0255 H 1 <0> 0.1059 54 H28 8.3077 5.8106 2.6406 H 1 <0> 0.0714 55 H29 6.7496 5.8446 3.5338 H 1 <0> 0.0782 56 H30 7.6021 4.0958 5.0872 H 1 <0> 0.0626 57 H31 9.1602 4.0620 4.1941 H 1 <0> 0.0627 58 H32 -6.6277 -0.4422 1.7675 H 1 <0> 0.4056 59 H33 -5.7109 4.3634 1.1420 H 1 <0> 0.4023 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 5 1 10 3 28 1 11 5 6 1 12 5 7 1 13 5 27 1 14 7 8 1 15 7 34 1 16 7 35 1 17 8 9 2 18 8 36 1 19 9 10 1 20 9 37 1 21 10 11 1 22 10 38 1 23 10 39 1 24 11 12 2 25 11 40 1 26 12 13 1 27 12 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 15 2 32 14 44 1 33 15 16 1 34 15 45 1 35 16 17 1 36 16 46 1 37 16 47 1 38 17 18 2 39 17 48 1 40 18 19 1 41 18 49 1 42 19 20 1 43 19 50 1 44 19 51 1 45 20 21 2 46 20 52 1 47 21 22 1 48 21 53 1 49 22 23 1 50 22 54 1 51 22 55 1 52 23 24 1 53 23 56 1 54 23 57 1 55 24 25 2 56 24 26 1 57 27 58 1 58 28 59 1 @MOLECULE ZINC08376402 39 40 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate @ATOM 1 C1 7.4977 1.9028 -3.9413 C.ar 1 <0> -0.0724 2 C2 6.1576 1.5197 -3.8378 C.ar 1 <0> -0.1009 3 C3 5.5514 0.8178 -4.8833 C.ar 1 <0> -0.0813 4 C4 6.2750 0.5140 -6.0209 C.ar 1 <0> 0.0864 5 C5 7.6100 0.8968 -6.1214 C.ar 1 <0> 0.0946 6 C6 8.2182 1.5913 -5.0788 C.ar 1 <0> 0.0887 7 O1 9.5223 1.9637 -5.1802 O.3 1 <0> -0.4774 8 O2 8.3208 0.5919 -7.2386 O.3 1 <0> -0.4722 9 O3 5.6842 -0.1645 -7.0408 O.3 1 <0> -0.4781 10 C7 5.3864 1.8503 -2.6249 C.2 1 <0> 0.5167 11 O4 5.9160 2.4562 -1.7145 O.2 1 <0> -0.4760 12 O5 4.0944 1.4804 -2.5264 O.3 1 <0> -0.3372 13 C8 3.3973 1.8393 -1.3043 C.3 1 <0> 0.2359 14 H1 3.9922 1.5344 -0.4434 H 1 <0> 0.0788 15 C9 2.0405 1.1315 -1.2638 C.3 1 <0> 0.0655 16 H2 2.1930 0.0523 -1.2468 H 1 <0> 0.0749 17 C10 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0795 18 H3 1.8411 1.2435 0.8808 H 1 <0> 0.0818 19 C11 1.1466 3.0871 0.0032 C.3 1 <0> 0.0892 20 H4 0.6604 3.4053 0.9254 H 1 <0> 0.0775 21 C12 2.5380 3.7195 -0.0884 C.3 1 <0> 0.1140 22 H5 3.1217 3.4393 0.7884 H 1 <0> 0.0828 23 O6 3.1965 3.2537 -1.2680 O.3 1 <0> -0.3568 24 C13 2.4035 5.2424 -0.1467 C.3 1 <0> 0.0898 25 O7 3.7026 5.8369 -0.1140 O.3 1 <0> -0.5659 26 O8 0.3621 3.4985 -1.1181 O.3 1 <0> -0.5285 27 O9 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5449 28 O10 1.2797 1.4882 -2.4197 O.3 1 <0> -0.5198 29 H6 7.9699 2.4414 -3.1330 H 1 <0> 0.1542 30 H7 4.5172 0.5167 -4.8040 H 1 <0> 0.1527 31 H8 10.1465 1.3062 -4.8436 H 1 <0> 0.3931 32 H9 8.7732 -0.2617 -7.1962 H 1 <0> 0.3918 33 H10 5.7604 -1.1259 -6.9698 H 1 <0> 0.3923 34 H11 1.8966 5.5274 -1.0686 H 1 <0> 0.0694 35 H12 1.8237 5.5890 0.7088 H 1 <0> 0.0654 36 H13 3.6939 6.8032 -0.1478 H 1 <0> 0.3835 37 H14 -0.5321 3.1306 -1.1287 H 1 <0> 0.3852 38 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.3869 39 H16 1.6985 1.2449 -3.2566 H 1 <0> 0.3809 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 31 1 14 8 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 23 1 21 13 15 1 22 15 16 1 23 15 17 1 24 15 28 1 25 17 18 1 26 17 19 1 27 17 27 1 28 19 20 1 29 19 21 1 30 19 26 1 31 21 22 1 32 21 23 1 33 21 24 1 34 24 25 1 35 24 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 27 38 1 40 28 39 1 @MOLECULE ZINC18205257 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1048 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0830 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1031 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0528 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1073 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0447 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1281 8 C5 -2.8179 -2.5836 -0.2345 C.2 1 <0> 0.3344 9 O1 -3.3999 -2.9695 0.7507 O.2 1 <0> -0.4337 10 C6 -3.5011 -2.6230 -1.5771 C.3 1 <0> 0.0204 11 O2 -4.8195 -3.1528 -1.4253 O.3 1 <0> -0.5582 12 O3 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5155 13 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5439 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5311 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7500 16 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1284 17 O7 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1890 18 O8 1.1966 4.2306 1.3521 O.3 1 <0> -1.1883 19 O9 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1675 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0507 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0331 22 H6 -3.5598 -1.6138 -1.9847 H 1 <0> 0.1013 23 H7 -2.9309 -3.2566 -2.2565 H 1 <0> 0.0789 24 H8 -5.3190 -3.2074 -2.2515 H 1 <0> 0.3813 25 H9 -1.2915 -2.2632 1.8905 H 1 <0> 0.3797 26 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3798 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3652 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 @MOLECULE ZINC03861798 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0810 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0886 3 H1 0.5964 -0.3661 -0.8369 H 1 <0> 0.1139 4 C3 -1.4382 -0.5547 -0.0901 C.3 1 <0> 0.0898 5 H2 -2.1649 0.2576 -0.0747 H 1 <0> 0.1036 6 C4 -1.5508 -1.4184 1.1923 C.3 1 <0> 0.0128 7 H3 -2.0494 -0.8682 1.9903 H 1 <0> 0.1187 8 C5 -0.0841 -1.6651 1.5333 C.2 1 <0> 0.4604 9 O1 0.4118 -2.6775 1.9681 O.2 1 <0> -0.4180 10 O2 0.5409 -0.4984 1.2401 O.3 1 <0> -0.3382 11 O3 -2.2274 -2.6479 0.9227 O.3 1 <0> -0.5344 12 O4 -1.6011 -1.3560 -1.2621 O.3 1 <0> -0.5385 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5627 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0766 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0630 16 H6 -2.3221 -3.2222 1.6949 H 1 <0> 0.3970 17 H7 -2.4887 -1.7253 -1.3659 H 1 <0> 0.3977 18 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3887 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 1 16 11 16 1 17 12 17 1 18 13 18 1 @MOLECULE ZINC12495998 15 14 0 0 0 SMALL USER_CHARGES (2R)-2,3-dihydroxy-2-methyl-propanoic acid @ATOM 1 C1 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1167 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0900 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0637 4 O1 0.0101 -0.1492 2.4144 O.3 1 <0> -0.5689 5 C4 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4450 6 O2 1.3833 -1.4907 -1.1954 O.co2 1 <0> -0.6368 7 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5447 8 H1 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0597 9 H2 -1.4185 -1.6235 0.0069 H 1 <0> 0.0604 10 H3 -1.9435 -0.1821 0.9097 H 1 <0> 0.0613 11 H4 0.8346 -1.5958 1.1912 H 1 <0> 0.0612 12 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.0402 13 H6 0.4218 -0.4391 3.2399 H 1 <0> 0.3653 14 H7 0.8606 1.8301 0.0037 H 1 <0> 0.3659 15 O4 0.5849 0.1887 -2.3894 O.co2 1 <0> -0.7456 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 5 1 7 2 7 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 13 1 12 5 6 2 13 5 15 1 14 7 14 1 @MOLECULE ZINC12428290 27 27 0 0 0 SMALL USER_CHARGES (2S)-2-amino-3-(4-hydroxy-3,5-dinitro-phenyl)propanoic acid @ATOM 1 C1 0.1636 1.1103 -3.0927 C.ar 1 <0> 0.0212 2 C2 -0.0771 -0.1029 -2.4745 C.ar 1 <0> -0.2478 3 C3 -1.0423 -0.9570 -2.9750 C.ar 1 <0> 0.0556 4 C4 -1.7760 -0.5955 -4.0883 C.ar 1 <0> -0.1679 5 C5 -1.5361 0.6210 -4.7106 C.ar 1 <0> 0.3293 6 C6 -0.5635 1.4739 -4.2096 C.ar 1 <0> -0.1730 7 N1 -0.3046 2.7723 -4.8715 N.pl3 1 <0> 0.0580 8 O1 0.5497 3.5206 -4.4314 O.2 1 <0> -0.2393 9 O2 -0.9460 3.0925 -5.8562 O.3 1 <0> -0.1349 10 N2 -2.8128 -1.5081 -4.6205 N.pl3 1 <0> 0.0548 11 O3 -3.0230 -2.5760 -4.0737 O.2 1 <0> -0.2270 12 O4 -3.4557 -1.1912 -5.6053 O.3 1 <0> -0.1359 13 C7 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0558 14 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0147 15 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1382 16 C9 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4583 17 O5 1.4853 0.2294 1.8179 O.co2 1 <0> -0.6205 18 H2 0.9209 1.7739 -2.7022 H 1 <0> 0.1400 19 H3 -1.2256 -1.9058 -2.4928 H 1 <0> 0.1502 20 H4 1.7103 -0.0491 -1.3098 H 1 <0> 0.0904 21 H5 0.8116 -1.5829 -1.2198 H 1 <0> 0.1188 22 H6 0.9191 1.8392 0.0032 H 1 <0> 0.4326 23 H7 -0.5563 1.8234 -0.7642 H 1 <0> 0.4200 24 O6 -2.2530 0.9766 -5.8090 O.3 1 <0> -0.5543 25 O7 0.5421 -1.7619 1.6494 O.co2 1 <0> -0.7042 26 N3 -0.0294 1.4689 0.0323 N.4 1 <0> -0.6260 27 H8 -0.4837 1.7790 0.8993 H 1 <0> 0.4339 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 13 20 1 19 13 21 1 20 14 15 1 21 14 16 1 22 14 26 1 23 16 17 2 24 16 25 1 25 22 26 1 26 23 26 1 27 26 27 1 @MOLECULE ZINC12428291 27 27 0 0 0 SMALL USER_CHARGES (2R)-2-amino-3-(4-hydroxy-3,5-dinitro-phenyl)propanoic acid @ATOM 1 C1 -0.2614 5.7494 1.2543 C.ar 1 <0> 0.0556 2 C2 0.9539 5.1116 1.4213 C.ar 1 <0> -0.2480 3 C3 2.1098 5.8528 1.5839 C.ar 1 <0> 0.0216 4 C4 2.0543 7.2330 1.5694 C.ar 1 <0> -0.1732 5 C5 0.8362 7.8754 1.4015 C.ar 1 <0> 0.3294 6 C6 -0.3228 7.1294 1.2439 C.ar 1 <0> -0.1679 7 N1 -1.6242 7.8116 1.0651 N.pl3 1 <0> 0.0548 8 O1 -2.6415 7.1562 0.9271 O.2 1 <0> -0.2270 9 O2 -1.6778 9.0284 1.0559 O.3 1 <0> -0.1360 10 N2 3.2928 8.0259 1.7383 N.pl3 1 <0> 0.0580 11 O3 4.3620 7.4614 1.8857 O.2 1 <0> -0.2395 12 O4 3.2427 9.2428 1.7300 O.3 1 <0> -0.1348 13 C7 1.0180 3.6060 1.4324 C.3 1 <0> -0.0558 14 C8 1.2350 3.0943 0.0069 C.3 1 <0> -0.0148 15 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1381 16 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4583 17 O5 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6204 18 H2 -1.1634 5.1682 1.1316 H 1 <0> 0.1502 19 H3 3.0573 5.3522 1.7183 H 1 <0> 0.1401 20 H4 0.0830 3.2053 1.8238 H 1 <0> 0.1188 21 H5 1.8449 3.2821 2.0644 H 1 <0> 0.0904 22 H6 2.5920 4.5417 -0.5425 H 1 <0> 0.4200 23 H7 3.2893 3.1803 0.1103 H 1 <0> 0.4326 24 O6 0.7785 9.2331 1.3912 O.3 1 <0> -0.5543 25 O7 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7042 26 N3 2.5500 3.5248 -0.4999 N.4 1 <0> -0.6259 27 H8 2.6894 3.1439 -1.4431 H 1 <0> 0.4339 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 14 1 18 13 20 1 19 13 21 1 20 14 15 1 21 14 16 1 22 14 26 1 23 16 17 2 24 16 25 1 25 22 26 1 26 23 26 1 27 26 27 1 @MOLECULE ZINC08376412 39 40 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate @ATOM 1 C1 -5.2409 3.3609 -0.8450 C.ar 1 <0> -0.0725 2 C2 -5.1015 1.9703 -0.8294 C.ar 1 <0> -0.1020 3 C3 -5.6887 1.2003 -1.8371 C.ar 1 <0> -0.0822 4 C4 -6.4147 1.8147 -2.8400 C.ar 1 <0> 0.0856 5 C5 -6.5520 3.2003 -2.8531 C.ar 1 <0> 0.0937 6 C6 -5.9631 3.9703 -1.8535 C.ar 1 <0> 0.0883 7 O1 -6.0992 5.3235 -1.8693 O.3 1 <0> -0.4780 8 O2 -7.2616 3.8021 -3.8434 O.3 1 <0> -0.4726 9 O3 -6.9908 1.0656 -3.8181 O.3 1 <0> -0.4787 10 C7 -4.3309 1.3171 0.2452 C.2 1 <0> 0.5115 11 O4 -3.8166 1.9880 1.1180 O.2 1 <0> -0.4733 12 O5 -4.1973 -0.0236 0.2591 O.3 1 <0> -0.3636 13 C8 -3.4255 -0.5980 1.3466 C.3 1 <0> 0.2270 14 H1 -3.8380 -0.2670 2.2997 H 1 <0> 0.1239 15 C9 -3.4881 -2.1255 1.2661 C.3 1 <0> 0.0649 16 H2 -2.9427 -2.5572 2.1053 H 1 <0> 0.1045 17 C10 -2.8522 -2.5861 -0.0491 C.3 1 <0> 0.0844 18 H3 -3.4264 -2.1963 -0.8896 H 1 <0> 0.0816 19 C11 -1.4159 -2.0586 -0.1213 C.3 1 <0> 0.0896 20 H4 -0.9730 -2.3350 -1.0781 H 1 <0> 0.0850 21 C12 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0963 22 H5 -1.9865 -0.1017 -0.8211 H 1 <0> 0.0848 23 O6 -2.0654 -0.1722 1.2425 O.3 1 <0> -0.3385 24 C13 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0889 25 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5653 26 O8 -0.6459 -2.6228 0.9422 O.3 1 <0> -0.5482 27 O9 -2.8400 -4.0142 -0.0998 O.3 1 <0> -0.5588 28 O10 -4.8512 -2.5518 1.3124 O.3 1 <0> -0.5509 29 H6 -4.7844 3.9586 -0.0699 H 1 <0> 0.1539 30 H7 -5.5788 0.1260 -1.8299 H 1 <0> 0.1522 31 H8 -5.4035 5.7830 -2.3591 H 1 <0> 0.3933 32 H9 -6.7319 4.0443 -4.6154 H 1 <0> 0.3917 33 H10 -6.4223 0.9172 -4.5862 H 1 <0> 0.3921 34 H11 0.5123 -0.3556 -0.8948 H 1 <0> 0.0643 35 H12 0.5293 -0.3651 0.8851 H 1 <0> 0.0693 36 H13 0.8606 1.8301 0.0037 H 1 <0> 0.3839 37 H14 -0.5921 -3.5880 0.9196 H 1 <0> 0.3895 38 H15 -3.7183 -4.4167 -0.0585 H 1 <0> 0.3951 39 H16 -5.3168 -2.2939 2.1198 H 1 <0> 0.3892 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 31 1 14 8 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 23 1 21 13 15 1 22 15 16 1 23 15 17 1 24 15 28 1 25 17 18 1 26 17 19 1 27 17 27 1 28 19 20 1 29 19 21 1 30 19 26 1 31 21 22 1 32 21 23 1 33 21 24 1 34 24 25 1 35 24 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 27 38 1 40 28 39 1 @MOLECULE ZINC12496001 15 14 0 0 0 SMALL USER_CHARGES (2S)-2,3-dihydroxy-2-methyl-propanoic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1178 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0903 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0645 4 O1 2.0588 -0.0029 -1.2669 O.3 1 <0> -0.5684 5 C4 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4449 6 O2 -1.9569 -0.8148 -1.0261 O.co2 1 <0> -0.6369 7 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5436 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0605 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0606 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0604 11 H4 0.7330 -1.5874 -1.2628 H 1 <0> 0.0410 12 H5 0.1910 -0.1364 -2.1398 H 1 <0> 0.0589 13 H6 2.5734 -0.2770 -2.0384 H 1 <0> 0.3653 14 H7 0.7451 -1.4412 1.2202 H 1 <0> 0.3660 15 O4 -2.0654 -0.6692 1.1763 O.co2 1 <0> -0.7456 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 5 1 7 2 7 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 13 1 12 5 6 2 13 5 15 1 14 7 14 1 @MOLECULE ZINC17836367 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0826 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1043 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0552 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1030 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0552 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1030 8 C5 -2.8394 -2.5916 -0.2362 C.3 1 <0> 0.0826 9 H4 -3.4256 -2.2408 0.6131 H 1 <0> 0.1043 10 C6 -2.8186 -4.1214 -0.2446 C.3 1 <0> 0.0446 11 O1 -4.1592 -4.6160 -0.2345 O.3 1 <0> -0.5659 12 O2 -3.4268 -2.1165 -1.4492 O.3 1 <0> -0.5297 13 O3 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5305 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5305 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5297 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5659 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0631 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0475 19 H7 -2.3084 -4.4729 -1.1414 H 1 <0> 0.0475 20 H8 -2.2914 -4.4825 0.6384 H 1 <0> 0.0631 21 H9 -4.2225 -5.5809 -0.2391 H 1 <0> 0.3814 22 H10 -2.9561 -2.3911 -2.2480 H 1 <0> 0.3693 23 H11 -1.2915 -2.2632 1.8905 H 1 <0> 0.3751 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3751 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3693 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0200 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3327 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4335 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0421 5 H1 -1.9835 -0.3330 -0.7075 H 1 <0> 0.1321 6 C4 -1.9085 -0.7230 1.4098 C.3 1 <0> 0.0714 7 H2 -1.2176 -1.1652 2.1276 H 1 <0> 0.1126 8 C5 -3.2230 -1.5059 1.4182 C.3 1 <0> 0.0128 9 H3 -3.0190 -2.5604 1.2321 H 1 <0> 0.1064 10 C6 -3.8904 -1.3527 2.7606 C.2 1 <0> 0.4814 11 O2 -4.9604 -0.7746 2.8469 O.co2 1 <0> -0.6839 12 O3 -3.3605 -1.8067 3.7603 O.co2 1 <0> -0.6915 13 O4 -4.0852 -1.0001 0.3970 O.3 1 <0> -0.5506 14 O5 -2.1618 0.6370 1.7683 O.3 1 <0> -0.5422 15 O6 -1.0393 -2.1352 -0.3482 O.3 1 <0> -0.5307 16 O7 1.3223 1.9974 0.0002 O.3 1 <0> -0.5580 17 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0784 18 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.1030 19 H6 -4.3094 -0.0650 0.4991 H 1 <0> 0.3643 20 H7 -2.7701 1.0942 1.1716 H 1 <0> 0.3694 21 H8 -0.4310 -2.5924 0.2485 H 1 <0> 0.3821 22 H9 1.3855 2.9623 0.0047 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 15 1 10 6 7 1 11 6 8 1 12 6 14 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC02508246 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0473 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0812 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1134 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0506 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1242 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0602 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1139 8 C5 -2.8590 -2.5777 0.0168 C.3 1 <0> 0.0138 9 H4 -3.4091 -2.1424 -0.8175 H 1 <0> 0.1361 10 C6 -2.8524 -4.0790 -0.1145 C.2 1 <0> 0.3171 11 O1 -3.3366 -4.7633 0.7547 O.2 1 <0> -0.4437 12 O2 -3.4883 -2.2099 1.2459 O.3 1 <0> -0.5346 13 O3 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5267 14 O4 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5449 15 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5276 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5659 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0551 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0549 19 H7 -2.4147 -4.5429 -0.9861 H 1 <0> 0.1089 20 H8 -3.0511 -2.5632 2.0328 H 1 <0> 0.3814 21 H9 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3711 22 H10 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3688 23 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3633 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3820 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 23 16 24 1 @MOLECULE ZINC05195795 43 45 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one @ATOM 1 C1 5.0995 -5.6942 0.8103 C.3 1 <0> -0.1200 2 C2 5.3069 -4.5522 1.7715 C.2 1 <0> -0.1341 3 C3 5.4081 -3.3265 1.3203 C.2 1 <0> -0.1543 4 C4 5.4480 -3.0710 -0.1643 C.3 1 <0> -0.0306 5 C5 4.3788 -2.0745 -0.5314 C.ar 1 <0> -0.2009 6 C6 3.1062 -2.5172 -0.8773 C.ar 1 <0> 0.2711 7 C7 2.1113 -1.6149 -1.2175 C.ar 1 <0> -0.2862 8 C8 2.3769 -0.2529 -1.2172 C.ar 1 <0> 0.2220 9 C9 3.6629 0.1961 -0.8678 C.ar 1 <0> -0.3601 10 C10 4.6642 -0.7221 -0.5244 C.ar 1 <0> 0.3003 11 O1 5.9047 -0.2869 -0.1879 O.3 1 <0> -0.4966 12 C11 3.9247 1.6440 -0.8736 C.2 1 <0> 0.4466 13 O2 5.0180 2.0968 -0.5798 O.2 1 <0> -0.4771 14 C12 2.8020 2.5204 -1.2515 C.2 1 <0> -0.2332 15 C13 1.6097 1.9534 -1.5668 C.2 1 <0> 0.1325 16 O3 1.4151 0.6319 -1.5481 O.3 1 <0> -0.2180 17 C14 2.9713 3.9936 -1.2863 C.ar 1 <0> -0.0741 18 C15 3.5266 4.6587 -0.1944 C.ar 1 <0> -0.0438 19 C16 3.6872 6.0282 -0.2317 C.ar 1 <0> -0.1608 20 C17 3.2867 6.7452 -1.3507 C.ar 1 <0> 0.1635 21 C18 2.7285 6.0864 -2.4375 C.ar 1 <0> -0.2142 22 C19 2.5701 4.7165 -2.4085 C.ar 1 <0> -0.0687 23 O4 3.4410 8.0951 -1.3822 O.3 1 <0> -0.5092 24 O5 2.8362 -3.8475 -0.8815 O.3 1 <0> -0.4856 25 C20 5.3977 -4.8203 3.2517 C.3 1 <0> -0.1180 26 H1 5.0389 -6.6388 1.3708 H 1 <0> 0.0557 27 H2 5.9437 -5.7389 0.1065 H 1 <0> 0.0624 28 H3 4.1645 -5.5384 0.2521 H 1 <0> 0.0767 29 H4 5.4639 -2.4838 2.0251 H 1 <0> 0.1058 30 H5 6.4340 -2.6694 -0.4409 H 1 <0> 0.0832 31 H6 5.2716 -4.0134 -0.7034 H 1 <0> 0.0849 32 H7 1.1276 -1.9722 -1.4840 H 1 <0> 0.1477 33 H8 6.1273 0.7903 -0.1837 H 1 <0> 0.4495 34 H9 0.7879 2.5952 -1.8480 H 1 <0> 0.2036 35 H10 3.8346 4.1019 0.6782 H 1 <0> 0.1290 36 H11 4.1209 6.5436 0.6125 H 1 <0> 0.1315 37 H12 2.4182 6.6470 -3.3069 H 1 <0> 0.1298 38 H13 2.1354 4.2045 -3.2543 H 1 <0> 0.1253 39 H14 3.1240 8.6644 -2.2684 H 1 <0> 0.4349 40 H15 1.8319 -4.2040 -1.1541 H 1 <0> 0.4430 41 H16 5.5485 -3.8716 3.7876 H 1 <0> 0.0586 42 H17 6.2450 -5.4928 3.4512 H 1 <0> 0.0653 43 H18 4.4659 -5.2922 3.5967 H 1 <0> 0.0626 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 25 1 7 3 4 1 8 3 29 1 9 4 5 1 10 4 30 1 11 4 31 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 24 1 16 7 8 ar 17 7 32 1 18 8 16 1 19 8 9 ar 20 9 10 ar 21 9 12 1 22 10 11 1 23 11 33 1 24 12 13 2 25 12 14 1 26 14 15 2 27 14 17 1 28 15 16 1 29 15 34 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 35 1 34 19 20 ar 35 19 36 1 36 20 21 ar 37 20 23 1 38 21 22 ar 39 21 37 1 40 22 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @MOLECULE ZINC06032158 39 42 0 0 0 SMALL USER_CHARGES trihydroxy-methyl-BLAHtrione @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1885 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1409 3 C3 -1.4294 -0.5327 0.0153 C.3 1 <0> -0.0798 4 C4 -2.1310 -0.1779 1.2987 C.ar 1 <0> 0.0072 5 C5 -3.5120 -0.1435 1.3163 C.ar 1 <0> -0.1420 6 C6 -4.2018 0.1683 2.4830 C.ar 1 <0> 0.1960 7 C7 -3.4989 0.4528 3.6621 C.ar 1 <0> -0.1658 8 C8 -2.0979 0.4238 3.6542 C.ar 1 <0> -0.0446 9 C9 -1.4165 0.1094 2.4662 C.ar 1 <0> -0.1331 10 C10 0.0587 0.0842 2.4565 C.2 1 <0> 0.3601 11 O1 0.6999 0.5258 3.3861 O.2 1 <0> -0.3604 12 C11 0.7441 -0.5128 1.2450 C.3 1 <0> -0.1798 13 C12 -1.3434 0.7236 4.8905 C.2 1 <0> 0.3925 14 O2 -0.1287 0.7013 4.8835 O.2 1 <0> -0.3423 15 C13 -2.0712 1.0513 6.1337 C.ar 1 <0> -0.1002 16 C14 -1.3723 1.3336 7.3030 C.ar 1 <0> -0.0798 17 C15 -2.0609 1.6377 8.4666 C.ar 1 <0> -0.0793 18 C16 -3.4402 1.6643 8.4784 C.ar 1 <0> -0.1295 19 C17 -4.1597 1.3861 7.3191 C.ar 1 <0> 0.1629 20 C18 -3.4785 1.0778 6.1381 C.ar 1 <0> -0.1561 21 C19 -4.2265 0.7812 4.9028 C.2 1 <0> 0.4327 22 O3 -5.4421 0.8067 4.9066 O.2 1 <0> -0.4006 23 O4 -5.5151 1.4141 7.3357 O.3 1 <0> -0.4757 24 O5 -5.5558 0.1966 2.4802 O.3 1 <0> -0.4724 25 O6 0.6701 -0.4653 -1.1740 O.3 1 <0> -0.5513 26 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0677 27 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0744 28 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0661 29 H4 -1.9772 -0.1009 -0.8223 H 1 <0> 0.1015 30 H5 -1.4104 -1.6171 -0.0929 H 1 <0> 0.1049 31 H6 -4.0626 -0.3617 0.4131 H 1 <0> 0.1526 32 H7 0.7038 -1.5116 1.2717 H 1 <0> 0.0977 33 H8 1.7852 -0.1916 1.2124 H 1 <0> 0.1005 34 H9 -0.2924 1.3153 7.3040 H 1 <0> 0.1469 35 H10 -1.5132 1.8560 9.3715 H 1 <0> 0.1437 36 H11 -3.9649 1.9023 9.3919 H 1 <0> 0.1446 37 H12 -5.9234 0.5655 7.5555 H 1 <0> 0.3988 38 H13 -5.9673 -0.6511 2.6973 H 1 <0> 0.4042 39 H14 1.5870 -0.1672 -1.2480 H 1 <0> 0.3854 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 12 1 6 2 3 1 7 2 25 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 31 1 15 6 7 ar 16 6 24 1 17 7 21 1 18 7 8 ar 19 8 9 ar 20 8 13 1 21 9 10 1 22 10 11 2 23 10 12 1 24 12 32 1 25 12 33 1 26 13 14 2 27 13 15 1 28 15 20 ar 29 15 16 ar 30 16 17 ar 31 16 34 1 32 17 18 ar 33 17 35 1 34 18 19 ar 35 18 36 1 36 19 20 ar 37 19 23 1 38 20 21 1 39 21 22 2 40 23 37 1 41 24 38 1 42 25 39 1 @MOLECULE ZINC13516391 16 16 0 0 0 SMALL USER_CHARGES (4S)-4-amino-4,5-dihydrothiophene-2-carboxylic acid @ATOM 1 C1 1.4447 1.6158 -0.0031 C.3 1 <0> -0.1438 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0852 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1560 4 C3 -0.7663 1.5739 -1.1872 C.2 1 <0> -0.2960 5 C4 -0.0931 2.0348 -2.2439 C.2 1 <0> -0.0033 6 S1 1.6328 1.9097 -1.8118 S.3 1 <0> -0.0840 7 C5 -0.6595 2.5428 -3.5072 C.2 1 <0> 0.5007 8 O1 -1.8638 2.5700 -3.6654 O.co2 1 <0> -0.5952 9 H2 1.5367 2.5425 0.5635 H 1 <0> 0.1165 10 H3 2.1462 0.8622 0.3548 H 1 <0> 0.1388 11 H4 -1.8460 1.5536 -1.1958 H 1 <0> 0.1607 12 H5 -1.6333 1.2044 1.2721 H 1 <0> 0.4381 13 H6 -0.1663 1.2934 2.0505 H 1 <0> 0.4332 14 O2 0.1588 2.9769 -4.4860 O.co2 1 <0> -0.7065 15 N1 -0.6869 1.5779 1.2224 N.4 1 <0> -0.6392 16 H7 -0.7325 2.6031 1.1912 H 1 <0> 0.4389 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 2 9 4 11 1 10 5 6 1 11 5 7 1 12 7 8 2 13 7 14 1 14 12 15 1 15 13 15 1 16 15 16 1 @MOLECULE ZINC00388063 14 14 0 0 0 SMALL USER_CHARGES 4-bromobenzoic acid @ATOM 1 C1 -1.3255 3.3278 0.0322 C.ar 1 <0> -0.0739 2 C2 -2.5323 3.9951 0.0357 C.ar 1 <0> -0.1096 3 C3 -3.7203 3.2836 0.0374 C.ar 1 <0> -0.0937 4 C4 -3.7049 1.8988 0.0299 C.ar 1 <0> -0.1088 5 C5 -2.5048 1.2197 0.0206 C.ar 1 <0> -0.0829 6 C6 -1.3032 1.9315 0.0187 C.ar 1 <0> -0.0967 7 C7 -0.0144 1.2106 0.0087 C.2 1 <0> 0.4873 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6267 9 Br1 -5.3706 4.2067 0.0496 Br 1 <0> -0.0748 10 H1 -0.3996 3.8839 0.0354 H 1 <0> 0.1400 11 H2 -2.5509 5.0750 0.0416 H 1 <0> 0.1267 12 H3 -4.6349 1.3496 0.0310 H 1 <0> 0.1264 13 H4 -2.4941 0.1398 0.0143 H 1 <0> 0.1361 14 O2 1.1430 1.9000 0.0013 O.co2 1 <0> -0.7493 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC12359045 25 25 0 0 0 SMALL USER_CHARGES 4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol @ATOM 1 C1 -2.2777 -1.4065 6.5519 C.3 1 <0> 0.0239 2 O1 -2.7357 -0.0615 6.7047 O.3 1 <0> -0.3074 3 C2 -2.5083 0.7896 5.6686 C.ar 1 <0> 0.1050 4 C3 -1.8654 0.3376 4.5308 C.ar 1 <0> -0.1852 5 C4 -1.6289 1.2150 3.4715 C.ar 1 <0> -0.0251 6 C5 -2.0521 2.5419 3.5605 C.ar 1 <0> -0.1342 7 C6 -2.6980 2.9853 4.6959 C.ar 1 <0> -0.1033 8 C7 -2.9285 2.1149 5.7509 C.ar 1 <0> 0.0749 9 O2 -3.5663 2.5563 6.8675 O.3 1 <0> -0.4862 10 C8 -0.9372 0.7384 2.2557 C.2 1 <0> -0.1120 11 C9 -0.7181 1.5718 1.2479 C.2 1 <0> -0.1365 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1033 13 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5705 14 H1 -2.7639 -1.8600 5.6882 H 1 <0> 0.0562 15 H2 -1.1979 -1.4079 6.4033 H 1 <0> 0.0566 16 H3 -2.5219 -1.9774 7.4477 H 1 <0> 0.1029 17 H4 -1.5433 -0.6910 4.4637 H 1 <0> 0.1351 18 H5 -1.8742 3.2216 2.7403 H 1 <0> 0.1327 19 H6 -3.0253 4.0123 4.7634 H 1 <0> 0.1391 20 H7 -4.5279 2.4593 6.8355 H 1 <0> 0.3878 21 H8 -0.6102 -0.2886 2.1880 H 1 <0> 0.1215 22 H9 -1.0451 2.5989 1.3156 H 1 <0> 0.1231 23 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0538 24 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0607 25 H12 -0.3044 1.2838 -1.9862 H 1 <0> 0.3840 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 2 19 10 21 1 20 11 12 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 @MOLECULE ZINC03831611 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0399 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0385 3 H1 1.4075 3.0421 0.0495 H 1 <0> 0.0681 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.1178 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0831 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0990 7 H3 2.5982 -0.5437 2.0576 H 1 <0> 0.0728 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2388 9 H4 0.1489 -0.2596 2.0471 H 1 <0> 0.0592 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3914 11 O2 0.5896 -2.0096 1.0409 O.3 1 <0> -0.5407 12 O3 2.7862 -0.6091 0.0006 O.3 1 <0> -0.5168 13 O4 3.5325 1.8236 1.1700 O.3 1 <0> -0.5378 14 O5 2.0719 1.5382 -1.2027 O.3 1 <0> -0.5195 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.0622 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.1065 17 H7 -0.3096 -2.3643 1.0146 H 1 <0> 0.3941 18 H8 2.7891 -1.5719 -0.0900 H 1 <0> 0.3763 19 H9 3.6419 2.7842 1.1866 H 1 <0> 0.3796 20 H10 1.6458 1.8546 -2.0110 H 1 <0> 0.3702 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC13508877 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0856 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0709 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1074 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0707 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1836 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1050 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0829 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0411 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0778 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0507 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5676 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5574 13 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.5385 14 O4 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7231 15 P1 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1201 16 O5 -2.2621 -0.4617 4.0992 O.2 1 <0> -1.1738 17 O6 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1885 18 O7 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1667 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5151 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5581 21 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0662 22 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0822 23 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3725 24 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3691 25 H9 2.3051 3.4361 2.4971 H 1 <0> 0.3644 26 H10 -2.5986 1.3670 0.5184 H 1 <0> 0.3615 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 19 26 1 27 20 27 1 @MOLECULE ZINC13512198 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1107 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0970 3 C3 0.0057 -0.6889 -1.1993 C.ar 1 <0> -0.1156 4 C4 0.0244 -2.0708 -1.2105 C.ar 1 <0> -0.1075 5 C5 0.0391 -2.7748 -0.0203 C.ar 1 <0> -0.1385 6 C6 0.0355 -2.0949 1.1866 C.ar 1 <0> 0.0843 7 C7 0.0229 -0.7031 1.1978 C.ar 1 <0> 0.0768 8 O1 0.0250 -0.0310 2.3800 O.3 1 <0> -0.4895 9 O2 0.0499 -2.7857 2.3579 O.3 1 <0> -0.4936 10 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0746 11 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0689 12 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0689 13 H4 -0.0064 -0.1427 -2.1309 H 1 <0> 0.1304 14 H5 0.0272 -2.6021 -2.1508 H 1 <0> 0.1312 15 H6 0.0529 -3.8547 -0.0318 H 1 <0> 0.1332 16 H7 -0.8577 0.1514 2.7304 H 1 <0> 0.3907 17 H8 0.9374 -2.9739 2.6927 H 1 <0> 0.3933 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 15 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC00388280 18 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-5-methyl-benzoic acid @ATOM 1 C1 0.0595 -4.2878 -0.0066 C.3 1 <0> -0.1050 2 C2 0.0394 -2.7810 -0.0113 C.ar 1 <0> -0.1232 3 C3 0.0413 -2.0876 1.1883 C.ar 1 <0> -0.1096 4 C4 0.0230 -0.7072 1.1975 C.ar 1 <0> -0.1653 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1303 6 C6 -0.0057 -0.7018 -1.2140 C.ar 1 <0> -0.1402 7 C7 0.0188 -2.0993 -1.2083 C.ar 1 <0> -0.0627 8 C8 -0.0346 0.0341 -2.4908 C.2 1 <0> 0.4881 9 O1 -0.0516 1.2490 -2.4916 O.co2 1 <0> -0.6158 10 O2 -0.0163 1.3522 0.0095 O.3 1 <0> -0.4777 11 H1 -0.9632 -4.6648 0.0040 H 1 <0> 0.0639 12 H2 0.5699 -4.6472 -0.9002 H 1 <0> 0.0639 13 H3 0.5863 -4.6414 0.8797 H 1 <0> 0.0592 14 H4 0.0568 -2.6303 2.1219 H 1 <0> 0.1168 15 H5 0.0246 -0.1741 2.1367 H 1 <0> 0.1209 16 H6 0.0167 -2.6440 -2.1409 H 1 <0> 0.1325 17 H7 0.8616 1.7575 0.0033 H 1 <0> 0.3834 18 O3 -0.0420 -0.6406 -3.6572 O.co2 1 <0> -0.7596 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 8 1 15 7 16 1 16 8 9 2 17 8 18 1 18 10 17 1 @MOLECULE ZINC08576277 12 12 0 0 0 SMALL USER_CHARGES 6-hydroxy-1H-pyridin-2-one @ATOM 1 C1 -0.0455 3.7160 0.0224 C.2 1 <0> 0.0368 2 C2 1.1639 3.0202 0.0072 C.2 1 <0> -0.4053 3 C3 1.1621 1.6551 -0.0001 C.2 1 <0> 0.4753 4 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6485 5 H1 -0.0028 -0.1342 0.0061 H 1 <0> 0.4111 6 C4 -1.1901 1.6161 0.0165 C.2 1 <0> 0.5318 7 O1 -2.2346 0.9837 0.0177 O.2 1 <0> -0.6196 8 C5 -1.2210 3.0165 0.0299 C.2 1 <0> -0.4051 9 O2 2.3347 0.9830 -0.0154 O.3 1 <0> -0.7059 10 H2 -0.0534 4.7960 0.0280 H 1 <0> 0.1017 11 H3 2.0991 3.5604 0.0015 H 1 <0> 0.1127 12 H4 -2.1657 3.5398 0.0417 H 1 <0> 0.1149 @BOND 1 1 8 2 2 1 2 1 3 1 10 1 4 2 3 2 5 2 11 1 6 3 4 1 7 3 9 1 8 4 5 1 9 4 6 am 10 6 7 2 11 6 8 1 12 8 12 1 @MOLECULE ZINC04353143 18 18 0 0 0 SMALL USER_CHARGES 3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one @ATOM 1 C1 1.8968 3.7304 -1.1266 C.3 1 <0> 0.0633 2 C2 1.1775 3.0990 0.0670 C.3 1 <0> 0.0895 3 H1 0.1299 3.4000 0.0741 H 1 <0> 0.1382 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0900 5 H2 1.8447 1.2544 -0.8861 H 1 <0> 0.1032 6 C4 2.0623 1.2035 1.2857 C.3 1 <0> 0.0124 7 H3 2.8459 0.4766 1.0718 H 1 <0> 0.1075 8 C5 2.6629 2.5331 1.7160 C.2 1 <0> 0.4546 9 O1 3.7030 2.6899 2.3105 O.2 1 <0> -0.4298 10 O2 1.8214 3.5007 1.3095 O.3 1 <0> -0.3246 11 O3 1.1726 0.7059 2.2872 O.3 1 <0> -0.5203 12 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5312 13 O5 1.6898 5.1443 -1.1140 O.3 1 <0> -0.5601 14 H4 2.9641 3.5188 -1.0611 H 1 <0> 0.0556 15 H5 1.4999 3.3134 -2.0522 H 1 <0> 0.0767 16 H6 1.6084 0.4658 3.1163 H 1 <0> 0.3930 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3937 18 H8 2.1186 5.6111 -1.8443 H 1 <0> 0.3884 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 1 16 11 16 1 17 12 17 1 18 13 18 1 @MOLECULE ZINC12362861 20 20 0 0 0 SMALL USER_CHARGES (4S,5R)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid @ATOM 1 C1 -0.1021 3.8838 -0.3587 C.2 1 <0> -0.2286 2 C2 -1.1947 3.2106 0.0377 C.2 1 <0> -0.0436 3 C3 -1.1824 1.7254 0.0159 C.2 1 <0> -0.0466 4 C4 -0.0071 1.0756 -0.0021 C.2 1 <0> -0.2258 5 C5 1.2839 1.8501 -0.0080 C.3 1 <0> 0.1595 6 H1 2.0696 1.2397 -0.4532 H 1 <0> 0.0554 7 C6 1.1211 3.1354 -0.8173 C.3 1 <0> 0.1551 8 H2 1.0156 2.8867 -1.8733 H 1 <0> 0.0667 9 O1 2.2754 3.9583 -0.6372 O.3 1 <0> -0.5585 10 O2 1.6443 2.1809 1.3347 O.3 1 <0> -0.5445 11 C7 -2.4504 0.9703 0.0194 C.2 1 <0> 0.4787 12 O3 -2.4356 -0.2414 0.1066 O.co2 1 <0> -0.6575 13 C8 -2.3970 3.9400 0.4848 C.2 1 <0> 0.5290 14 O4 -2.6683 3.9967 1.6677 O.co2 1 <0> -0.6458 15 H3 -0.1009 4.9638 -0.3481 H 1 <0> 0.1116 16 H4 0.0119 -0.0041 -0.0168 H 1 <0> 0.1260 17 H5 2.2424 4.7938 -1.1228 H 1 <0> 0.3688 18 H6 1.7739 1.4128 1.9077 H 1 <0> 0.3655 19 O5 -3.6245 1.6248 -0.0741 O.co2 1 <0> -0.7048 20 O6 -3.1940 4.5433 -0.4188 O.co2 1 <0> -0.7606 @BOND 1 1 7 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 13 1 6 3 4 2 7 3 11 1 8 4 5 1 9 4 16 1 10 5 6 1 11 5 7 1 12 5 10 1 13 7 8 1 14 7 9 1 15 9 17 1 16 10 18 1 17 11 12 2 18 11 19 1 19 13 14 2 20 13 20 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0368 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1529 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1099 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0056 5 H2 -1.8434 -0.2532 1.1057 H 1 <0> 0.0727 6 C4 -1.4477 -2.0681 -0.0292 C.3 1 <0> 0.1101 7 H3 -1.5802 -2.5589 0.9350 H 1 <0> 0.0308 8 C5 -2.6565 -2.3036 -0.9221 C.2 1 <0> 0.2977 9 O1 -3.0717 -3.3592 -1.3371 O.2 1 <0> -0.4095 10 C6 -3.2188 -0.9378 -1.1734 C.2 1 <0> 0.4272 11 O2 -4.3493 -0.6892 -1.5351 O.2 1 <0> -0.4492 12 O3 -2.2500 -0.0301 -0.9254 O.3 1 <0> -0.3384 13 O4 -0.2510 -2.5226 -0.6644 O.3 1 <0> -0.8032 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.4957 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5635 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0495 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0456 18 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3520 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3688 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC04082064 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -2.8278 1.3190 -0.6409 C.3 1 <0> -0.1513 2 C2 -2.0536 2.5919 -0.9892 C.3 1 <0> -0.0867 3 H1 -2.1566 3.3131 -0.1783 H 1 <0> 0.0702 4 C3 -2.6139 3.1925 -2.2800 C.3 1 <0> -0.0939 5 C4 -4.0562 3.6469 -2.0471 C.3 1 <0> -0.1568 6 C5 -4.6080 4.2384 -3.3186 C.2 1 <0> 0.4566 7 O1 -3.9185 4.2912 -4.3093 O.co2 1 <0> -0.6425 8 C6 -0.5748 2.2520 -1.1847 C.3 1 <0> -0.0694 9 H2 -0.4611 1.4819 -1.9476 H 1 <0> 0.0677 10 C7 0.2199 3.5214 -1.5808 C.3 1 <0> -0.1206 11 C8 1.3326 3.6930 -0.5107 C.3 1 <0> -0.1145 12 C9 1.5109 2.2703 0.0297 C.3 1 <0> -0.0760 13 H3 2.0672 1.6520 -0.6749 H 1 <0> 0.0787 14 C10 0.0390 1.7864 0.1317 C.3 1 <0> -0.0559 15 C11 0.0688 0.2900 0.3734 C.3 1 <0> -0.1058 16 C12 0.7357 0.0594 1.7400 C.3 1 <0> -0.1174 17 C13 2.1336 0.6668 1.7848 C.3 1 <0> -0.0605 18 H4 2.7700 0.1387 1.0747 H 1 <0> 0.0731 19 C14 2.1123 2.1588 1.4181 C.3 1 <0> -0.0654 20 H5 1.4954 2.7048 2.1317 H 1 <0> 0.0889 21 C15 3.5409 2.7037 1.4471 C.3 1 <0> 0.1121 22 H6 3.5319 3.7611 1.1827 H 1 <0> 0.0510 23 C16 4.1228 2.5342 2.8522 C.3 1 <0> -0.1509 24 C17 4.1380 1.0499 3.2226 C.3 1 <0> -0.0617 25 H7 4.7517 0.5035 2.5064 H 1 <0> 0.0831 26 C18 2.7336 0.4981 3.1810 C.3 1 <0> -0.0438 27 C19 2.7277 -0.9843 3.5617 C.3 1 <0> -0.1045 28 C20 3.3111 -1.1541 4.9656 C.3 1 <0> -0.1543 29 C21 4.7390 -0.6053 4.9947 C.3 1 <0> 0.1062 30 H8 5.1551 -0.7268 5.9948 H 1 <0> 0.0485 31 C22 4.7207 0.8798 4.6267 C.3 1 <0> -0.1100 32 O2 5.5433 -1.3195 4.0539 O.3 1 <0> -0.5615 33 C23 1.8890 1.2703 4.1966 C.3 1 <0> -0.1569 34 O3 4.3442 1.9849 0.5090 O.3 1 <0> -0.5566 35 C24 -0.6554 2.4856 1.3020 C.3 1 <0> -0.1520 36 H9 -3.8909 1.5485 -0.5690 H 1 <0> 0.0557 37 H10 -2.6690 0.5727 -1.4194 H 1 <0> 0.0494 38 H11 -2.4750 0.9289 0.3138 H 1 <0> 0.0541 39 H12 -2.0068 4.0480 -2.5761 H 1 <0> 0.0613 40 H13 -2.5926 2.4412 -3.0694 H 1 <0> 0.0561 41 H14 -4.6633 2.7914 -1.7510 H 1 <0> 0.0626 42 H15 -4.0775 4.3982 -1.2577 H 1 <0> 0.0585 43 H16 -0.4380 4.3905 -1.5791 H 1 <0> 0.0695 44 H17 0.6660 3.3921 -2.5669 H 1 <0> 0.0602 45 H18 1.0061 4.3680 0.2804 H 1 <0> 0.0612 46 H19 2.2563 4.0516 -0.9649 H 1 <0> 0.0576 47 H20 -0.9475 -0.1038 0.3857 H 1 <0> 0.0663 48 H21 0.6468 -0.2006 -0.4098 H 1 <0> 0.0593 49 H22 0.1232 0.5161 2.5175 H 1 <0> 0.0661 50 H23 0.8072 -1.0122 1.9258 H 1 <0> 0.0572 51 H24 5.1403 2.9244 2.8735 H 1 <0> 0.0599 52 H25 3.5089 3.0809 3.5680 H 1 <0> 0.0714 53 H26 3.3412 -1.5303 2.8450 H 1 <0> 0.0652 54 H27 1.7106 -1.3757 3.5413 H 1 <0> 0.0652 55 H28 3.3230 -2.2118 5.2286 H 1 <0> 0.0599 56 H29 2.6975 -0.6084 5.6825 H 1 <0> 0.0727 57 H30 5.7375 1.2720 4.6481 H 1 <0> 0.0638 58 H31 4.1061 1.4242 5.3436 H 1 <0> 0.0755 59 H32 5.6000 -2.2694 4.2261 H 1 <0> 0.3734 60 H33 0.8698 0.8837 4.1902 H 1 <0> 0.0554 61 H34 2.3171 1.1497 5.1917 H 1 <0> 0.0548 62 H35 1.8783 2.3274 3.9313 H 1 <0> 0.0582 63 H36 5.2650 2.2781 0.4736 H 1 <0> 0.3700 64 H37 -0.1387 2.2407 2.2300 H 1 <0> 0.0566 65 H38 -0.6317 3.5642 1.1467 H 1 <0> 0.0551 66 H39 -1.6907 2.1501 1.3632 H 1 <0> 0.0622 67 O4 -5.8656 4.7067 -3.3504 O.co2 1 <0> -0.7817 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC03800039 57 60 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 1.8452 1.0926 -6.8681 C.3 1 <0> -0.1979 2 C2 2.9588 1.0521 -5.8536 C.2 1 <0> 0.3625 3 O1 3.7958 1.9225 -5.8405 O.2 1 <0> -0.4547 4 C3 3.0280 -0.0747 -4.8553 C.3 1 <0> -0.1247 5 H1 2.7125 -0.9207 -5.2852 H 1 <0> 0.0884 6 C4 4.4752 -0.2352 -4.3263 C.3 1 <0> -0.1195 7 C5 4.3974 -0.0780 -2.7831 C.3 1 <0> -0.1138 8 C6 2.9457 -0.4509 -2.4729 C.3 1 <0> -0.0783 9 H2 2.8010 -1.5300 -2.5261 H 1 <0> 0.0765 10 C7 2.1846 0.2541 -3.6279 C.3 1 <0> -0.0491 11 C8 0.7618 -0.2690 -3.6229 C.3 1 <0> -0.1052 12 C9 0.1167 0.1737 -2.2987 C.3 1 <0> -0.1197 13 C10 0.9088 -0.3327 -1.0984 C.3 1 <0> -0.0720 14 H3 0.8553 -1.4213 -1.0879 H 1 <0> 0.0741 15 C11 2.3843 0.0936 -1.1729 C.3 1 <0> -0.0757 16 H4 2.4555 1.1810 -1.1511 H 1 <0> 0.0836 17 C12 3.1366 -0.4973 0.0205 C.3 1 <0> -0.1162 18 C13 2.5231 0.0276 1.3202 C.3 1 <0> -0.1155 19 C14 1.0506 -0.3812 1.3933 C.3 1 <0> -0.0715 20 H5 0.6139 -0.0035 2.3178 H 1 <0> 0.0698 21 C15 0.2979 0.2050 0.1965 C.3 1 <0> -0.0481 22 C16 -1.1757 -0.1996 0.2743 C.3 1 <0> -0.1089 23 C17 -1.2838 -1.7279 0.2433 C.3 1 <0> -0.1530 24 C18 -0.5301 -2.3162 1.4377 C.3 1 <0> 0.1048 25 H6 -0.9657 -1.9396 2.3632 H 1 <0> 0.0511 26 C19 0.9423 -1.9073 1.3638 C.3 1 <0> -0.1102 27 O2 -0.6306 -3.7413 1.4093 O.3 1 <0> -0.5695 28 C20 0.4107 1.7306 0.2195 C.3 1 <0> -0.1493 29 C21 2.1804 1.7660 -3.3934 C.3 1 <0> -0.1562 30 H7 1.2467 0.3022 -6.7378 H 1 <0> 0.0723 31 H8 1.2697 2.0093 -6.7395 H 1 <0> 0.0906 32 H9 2.2677 1.0668 -7.8726 H 1 <0> 0.0914 33 H10 4.8600 -1.2222 -4.5829 H 1 <0> 0.0671 34 H11 5.1161 0.5383 -4.7494 H 1 <0> 0.0792 35 H12 5.0863 -0.7640 -2.2903 H 1 <0> 0.0669 36 H13 4.6042 0.9511 -2.4894 H 1 <0> 0.0695 37 H14 0.7664 -1.3571 -3.6876 H 1 <0> 0.0659 38 H15 0.2092 0.1510 -4.4633 H 1 <0> 0.0636 39 H16 -0.8986 -0.2194 -2.2476 H 1 <0> 0.0637 40 H17 0.0794 1.2626 -2.2677 H 1 <0> 0.0689 41 H18 4.1855 -0.2050 -0.0302 H 1 <0> 0.0622 42 H19 3.0607 -1.5843 -0.0041 H 1 <0> 0.0640 43 H20 2.5997 1.1147 1.3448 H 1 <0> 0.0669 44 H21 3.0594 -0.3932 2.1707 H 1 <0> 0.0617 45 H22 -1.6083 0.1795 1.2002 H 1 <0> 0.0621 46 H23 -1.7131 0.2195 -0.5764 H 1 <0> 0.0690 47 H24 -0.8490 -2.1053 -0.6823 H 1 <0> 0.0743 48 H25 -2.3329 -2.0185 0.2968 H 1 <0> 0.0611 49 H26 1.3781 -2.2845 0.4387 H 1 <0> 0.0770 50 H27 1.4787 -2.3260 2.2153 H 1 <0> 0.0662 51 H28 -1.5380 -4.0726 1.4529 H 1 <0> 0.3770 52 H29 1.4606 2.0182 0.1644 H 1 <0> 0.0629 53 H30 -0.1255 2.1475 -0.6330 H 1 <0> 0.0569 54 H31 -0.0227 2.1131 1.1436 H 1 <0> 0.0530 55 H32 1.6739 1.9865 -2.4538 H 1 <0> 0.0724 56 H33 3.2070 2.1293 -3.3468 H 1 <0> 0.0637 57 H34 1.6572 2.2592 -4.2126 H 1 <0> 0.0490 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC18168715 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0501 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0816 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1220 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0349 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1417 6 C4 -1.4201 -2.0355 0.0022 C.2 1 <0> 0.3332 7 O1 -1.7941 -2.5653 1.0209 O.2 1 <0> -0.4135 8 C5 -0.9444 -2.8769 -1.1540 C.3 1 <0> 0.0259 9 O2 -1.0303 -4.2597 -0.8039 O.3 1 <0> -0.5534 10 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5354 11 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5438 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5652 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0606 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0591 15 H5 -1.5695 -2.6833 -2.0257 H 1 <0> 0.0842 16 H6 0.0904 -2.6244 -1.3856 H 1 <0> 0.0857 17 H7 -0.7394 -4.8612 -1.5029 H 1 <0> 0.3882 18 H8 -1.9133 -0.1959 1.8244 H 1 <0> 0.3836 19 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3759 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3846 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 19 12 20 1 @MOLECULE ZINC00291740 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1437 1.1377 0.0389 C.ar 1 <0> -0.1490 2 C2 0.9918 1.9233 0.1044 C.ar 1 <0> -0.1241 3 C3 2.2422 1.3343 0.0797 C.ar 1 <0> -0.1232 4 C4 2.3570 -0.0404 -0.0101 C.ar 1 <0> -0.0456 5 C5 1.2214 -0.8260 -0.0746 C.ar 1 <0> -0.1179 6 C6 -0.0289 -0.2369 -0.0513 C.ar 1 <0> -0.1233 7 C7 3.7201 -0.6824 -0.0380 C.3 1 <0> -0.0612 8 C8 4.2327 -0.8535 1.3933 C.3 1 <0> -0.1235 9 H1 4.2041 0.1075 1.9068 H 1 <0> 0.0562 10 C9 3.3463 -1.8552 2.1362 C.3 1 <0> -0.1544 11 C10 3.7749 -1.9318 3.5789 C.2 1 <0> 0.4868 12 O1 4.7032 -1.2485 3.9762 O.co2 1 <0> -0.6423 13 O2 3.1933 -2.6770 4.3489 O.co2 1 <0> -0.7518 14 C11 5.6502 -1.3641 1.3616 C.2 1 <0> 0.4928 15 O3 6.2243 -1.5033 0.2950 O.co2 1 <0> -0.7431 16 O4 6.2229 -1.6380 2.4025 O.co2 1 <0> -0.6435 17 H2 -1.1206 1.5976 0.0628 H 1 <0> 0.1090 18 H3 0.9022 2.9973 0.1746 H 1 <0> 0.1113 19 H4 3.1293 1.9481 0.1301 H 1 <0> 0.1184 20 H5 1.3111 -1.9000 -0.1451 H 1 <0> 0.1187 21 H6 -0.9161 -0.8507 -0.1022 H 1 <0> 0.1119 22 H7 3.6522 -1.6584 -0.5188 H 1 <0> 0.0589 23 H8 4.4086 -0.0490 -0.5973 H 1 <0> 0.0664 24 H9 2.3072 -1.5305 2.0826 H 1 <0> 0.0356 25 H10 3.4440 -2.8383 1.6755 H 1 <0> 0.0370 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 1 14 7 22 1 15 7 23 1 16 8 9 1 17 8 10 1 18 8 14 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 13 1 24 14 15 2 25 14 16 1 @MOLECULE ZINC17860482 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0390 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1488 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1226 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0125 5 H2 -2.0310 -0.1796 0.7243 H 1 <0> 0.0692 6 C4 -1.4286 -2.0754 -0.1598 C.3 1 <0> 0.1148 7 H3 -1.7581 -2.4894 0.7932 H 1 <0> 0.0354 8 C5 -2.4330 -2.3901 -1.2580 C.2 1 <0> 0.2965 9 O1 -2.7642 -3.4783 -1.6639 O.2 1 <0> -0.4072 10 C6 -2.9210 -1.0528 -1.7253 C.2 1 <0> 0.4277 11 O2 -3.9524 -0.8424 -2.3274 O.2 1 <0> -0.4475 12 O3 -2.0151 -0.1209 -1.3583 O.3 1 <0> -0.3328 13 O4 -0.1318 -2.5693 -0.5009 O.3 1 <0> -0.8201 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5159 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5620 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0570 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0406 18 H6 0.1188 -0.2046 2.0138 H 1 <0> 0.3523 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3692 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC04215541 75 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1053 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0983 3 C3 0.0057 -0.6844 -1.1985 C.ar 1 <0> -0.1160 4 C4 0.0236 -2.0710 -1.2073 C.ar 1 <0> 0.0751 5 C5 0.0360 -2.7685 -0.0099 C.ar 1 <0> -0.1168 6 C6 0.0313 -2.0868 1.1951 C.ar 1 <0> -0.1404 7 C7 0.0230 -0.7028 1.2044 C.ar 1 <0> 0.1294 8 O1 0.0350 0.0054 2.3648 O.3 1 <0> -0.2993 9 C8 -0.3129 -0.6797 3.5687 C.3 1 <0> 0.1172 10 C9 0.4943 -1.9825 3.6347 C.3 1 <0> -0.1479 11 C10 0.0397 -2.8810 2.4768 C.3 1 <0> -0.0789 12 C11 -1.8089 -1.0001 3.5653 C.3 1 <0> -0.1786 13 C12 0.0243 0.1971 4.7764 C.3 1 <0> -0.1039 14 C13 -0.8539 1.4498 4.7582 C.3 1 <0> -0.1214 15 C14 -0.5167 2.3266 5.9659 C.3 1 <0> -0.1150 16 C15 -1.3950 3.5793 5.9477 C.3 1 <0> -0.0910 17 H1 -2.4441 3.2869 5.9023 H 1 <0> 0.0676 18 C16 -1.0484 4.4274 4.7224 C.3 1 <0> -0.1501 19 C17 -1.1473 4.3943 7.2187 C.3 1 <0> -0.1150 20 C18 -2.1134 5.5799 7.2606 C.3 1 <0> -0.1220 21 C19 -1.8657 6.3949 8.5316 C.3 1 <0> -0.1151 22 C20 -2.8319 7.5805 8.5736 C.3 1 <0> -0.0920 23 H2 -3.8558 7.2182 8.4823 H 1 <0> 0.0677 24 C21 -2.5224 8.5318 7.4160 C.3 1 <0> -0.1501 25 C22 -2.6702 8.3233 9.9013 C.3 1 <0> -0.1152 26 C23 -3.7204 9.4319 9.9967 C.3 1 <0> -0.1225 27 C24 -3.5587 10.1748 11.3244 C.3 1 <0> -0.1155 28 C25 -4.6089 11.2834 11.4197 C.3 1 <0> -0.0984 29 C26 -6.0052 10.6600 11.4720 C.3 1 <0> -0.1496 30 C27 -4.3693 12.1051 12.6879 C.3 1 <0> -0.1490 31 O2 0.0286 -2.7449 -2.3884 O.3 1 <0> -0.4976 32 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0695 33 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0652 34 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0721 35 H6 -0.0059 -0.1378 -2.1299 H 1 <0> 0.1335 36 H7 0.0489 -3.8484 -0.0168 H 1 <0> 0.1290 37 H8 1.5576 -1.7611 3.5429 H 1 <0> 0.0780 38 H9 0.3037 -2.4852 4.5830 H 1 <0> 0.0846 39 H10 -0.9615 -3.2652 2.6719 H 1 <0> 0.0824 40 H11 0.7354 -3.7147 2.3823 H 1 <0> 0.0811 41 H12 -2.0432 -1.6325 2.7090 H 1 <0> 0.0636 42 H13 -2.0707 -1.5227 4.4854 H 1 <0> 0.0721 43 H14 -2.3788 -0.0733 3.4993 H 1 <0> 0.0708 44 H15 -0.1592 -0.3620 5.6939 H 1 <0> 0.0814 45 H16 1.0737 0.4884 4.7321 H 1 <0> 0.0729 46 H17 -0.6704 2.0089 3.8407 H 1 <0> 0.0726 47 H18 -1.9033 1.1584 4.8024 H 1 <0> 0.0644 48 H19 -0.7002 1.7675 6.8834 H 1 <0> 0.0599 49 H20 0.5327 2.6179 5.9216 H 1 <0> 0.0613 50 H21 0.0006 4.7198 4.7678 H 1 <0> 0.0528 51 H22 -1.2249 3.8468 3.8169 H 1 <0> 0.0560 52 H23 -1.6741 5.3198 4.7094 H 1 <0> 0.0543 53 H24 -1.3088 3.7629 8.0924 H 1 <0> 0.0593 54 H25 -0.1211 4.7616 7.2205 H 1 <0> 0.0603 55 H26 -1.9520 6.2113 6.3869 H 1 <0> 0.0666 56 H27 -3.1397 5.2125 7.2588 H 1 <0> 0.0587 57 H28 -2.0272 5.7635 9.4053 H 1 <0> 0.0594 58 H29 -0.8395 6.7622 8.5334 H 1 <0> 0.0602 59 H30 -2.6375 8.0026 6.4701 H 1 <0> 0.0549 60 H31 -3.2107 9.3765 7.4459 H 1 <0> 0.0548 61 H32 -1.4984 8.8941 7.5073 H 1 <0> 0.0527 62 H33 -2.8036 7.6246 10.7272 H 1 <0> 0.0597 63 H34 -1.6735 8.7615 9.9535 H 1 <0> 0.0602 64 H35 -3.5870 10.1307 9.1708 H 1 <0> 0.0629 65 H36 -4.7170 8.9937 9.9445 H 1 <0> 0.0627 66 H37 -3.6921 9.4760 12.1503 H 1 <0> 0.0604 67 H38 -2.5620 10.6130 11.3766 H 1 <0> 0.0601 68 H39 -4.5329 11.9318 10.5469 H 1 <0> 0.0678 69 H40 -6.7533 11.4498 11.5399 H 1 <0> 0.0522 70 H41 -6.1758 10.0746 10.5686 H 1 <0> 0.0563 71 H42 -6.0811 10.0116 12.3449 H 1 <0> 0.0533 72 H43 -3.3746 12.5492 12.6506 H 1 <0> 0.0534 73 H44 -5.1175 12.8949 12.7558 H 1 <0> 0.0536 74 H45 -4.4453 11.4567 13.5607 H 1 <0> 0.0536 75 H46 0.9134 -2.9283 -2.7328 H 1 <0> 0.3876 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 36 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0444 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1063 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1048 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0156 5 H2 -2.0404 -0.1695 -0.6850 H 1 <0> 0.1059 6 C4 -1.4193 -2.0764 0.1495 C.3 1 <0> 0.1120 7 H3 -0.4569 -2.4616 -0.1875 H 1 <0> 0.0505 8 C5 -1.6442 -2.3944 1.6226 C.2 1 <0> 0.2962 9 O1 -1.3230 -3.3852 2.2342 O.2 1 <0> -0.4123 10 C6 -2.3608 -1.1779 2.1288 C.2 1 <0> 0.4414 11 O2 -3.1468 -1.1526 3.0520 O.2 1 <0> -0.4497 12 O3 -1.9863 -0.1193 1.3885 O.3 1 <0> -0.3319 13 O4 -2.4811 -2.5951 -0.6540 O.3 1 <0> -0.8400 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5367 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5662 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0498 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 18 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3748 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC17860482 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1057 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1229 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0141 5 H2 -1.8598 -0.2391 -1.0701 H 1 <0> 0.1125 6 C4 -1.4371 -2.0692 0.0211 C.3 1 <0> 0.1142 7 H3 -0.4296 -2.4724 -0.0820 H 1 <0> 0.0466 8 C5 -1.9590 -2.2716 1.4383 C.2 1 <0> 0.3021 9 O1 -1.7770 -3.2084 2.1786 O.2 1 <0> -0.4117 10 C6 -2.7532 -1.0244 1.6908 C.2 1 <0> 0.4393 11 O2 -3.7099 -0.9324 2.4303 O.2 1 <0> -0.4497 12 O3 -2.2273 -0.0248 0.9607 O.3 1 <0> -0.3376 13 O4 -2.3180 -2.6581 -0.9377 O.3 1 <0> -0.8425 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5464 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5666 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0566 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0540 18 H6 0.1188 -0.2046 2.0138 H 1 <0> 0.3683 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC12496032 56 56 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid @ATOM 1 C1 9.4401 -4.6188 -3.5055 C.3 1 <0> -0.1532 2 C2 8.4307 -4.1456 -2.4577 C.3 1 <0> -0.1265 3 C3 7.2030 -3.5616 -3.1595 C.3 1 <0> -0.1204 4 C4 6.1935 -3.0884 -2.1116 C.3 1 <0> -0.1148 5 C5 4.9658 -2.5045 -2.8134 C.3 1 <0> -0.1648 6 C6 3.9715 -2.0384 -1.7814 C.2 1 <0> 0.3498 7 O1 4.2193 -2.1606 -0.6058 O.2 1 <0> -0.4506 8 C7 2.6680 -1.4197 -2.2163 C.3 1 <0> -0.1598 9 C8 1.8483 -1.0370 -0.9824 C.3 1 <0> -0.1051 10 C9 0.5249 -0.4089 -1.4239 C.3 1 <0> -0.0793 11 H1 0.7016 0.4018 -2.1307 H 1 <0> 0.0993 12 C10 -0.4069 -1.4805 -2.0463 C.3 1 <0> 0.1053 13 H2 -0.3153 -2.4283 -1.5159 H 1 <0> 0.0732 14 C11 -1.8113 -0.8631 -1.8325 C.3 1 <0> -0.2117 15 C12 -1.7284 -0.1968 -0.4706 C.2 1 <0> 0.3782 16 O2 -2.6554 0.0502 0.2629 O.2 1 <0> -0.4310 17 C13 -0.2678 0.1003 -0.2022 C.3 1 <0> -0.1291 18 H3 0.0487 -0.3715 0.6207 H 1 <0> 0.0998 19 C14 -0.0625 1.6074 -0.0368 C.3 1 <0> -0.0840 20 C15 -0.7517 2.0733 1.2198 C.2 1 <0> -0.1872 21 C16 -0.0895 2.7689 2.1107 C.2 1 <0> -0.1322 22 C17 1.3072 3.2467 1.8073 C.3 1 <0> -0.1053 23 C18 1.3882 4.7585 2.0282 C.3 1 <0> -0.0919 24 C19 2.8062 5.2437 1.7202 C.3 1 <0> -0.1577 25 C20 2.8860 6.7328 1.9377 C.2 1 <0> 0.4572 26 O3 1.9089 7.3433 2.3017 O.co2 1 <0> -0.6420 27 O4 -0.1334 -1.6512 -3.4385 O.3 1 <0> -0.5536 28 H4 10.3148 -5.0349 -3.0055 H 1 <0> 0.0529 29 H5 8.9817 -5.3838 -4.1322 H 1 <0> 0.0524 30 H6 9.7431 -3.7749 -4.1253 H 1 <0> 0.0537 31 H7 8.8891 -3.3806 -1.8310 H 1 <0> 0.0626 32 H8 8.1278 -4.9895 -1.8379 H 1 <0> 0.0607 33 H9 6.7445 -4.3266 -3.7861 H 1 <0> 0.0608 34 H10 7.5059 -2.7177 -3.7793 H 1 <0> 0.0630 35 H11 6.6519 -2.3234 -1.4850 H 1 <0> 0.0690 36 H12 5.8906 -3.9323 -1.4918 H 1 <0> 0.0663 37 H13 4.5453 -3.2064 -3.3883 H 1 <0> 0.0872 38 H14 5.2687 -1.6605 -3.4333 H 1 <0> 0.0980 39 H15 2.1541 -2.0775 -2.7670 H 1 <0> 0.0962 40 H16 2.8693 -0.5278 -2.8097 H 1 <0> 0.0996 41 H17 2.4084 -0.3200 -0.3821 H 1 <0> 0.0781 42 H18 1.6470 -1.9289 -0.3890 H 1 <0> 0.0695 43 H19 -2.5014 -1.5862 -1.8624 H 1 <0> 0.0841 44 H20 -2.0263 -0.1249 -2.6050 H 1 <0> 0.1132 45 H21 1.0036 1.8234 0.0322 H 1 <0> 0.0933 46 H22 -0.4839 2.1280 -0.8967 H 1 <0> 0.0716 47 H23 -1.7917 1.8338 1.3858 H 1 <0> 0.1154 48 H24 -0.5444 2.9998 3.0626 H 1 <0> 0.1084 49 H25 2.0144 2.7447 2.4676 H 1 <0> 0.0667 50 H26 1.5525 3.0173 0.7704 H 1 <0> 0.0703 51 H27 0.6810 5.2606 1.3679 H 1 <0> 0.0601 52 H28 1.1429 4.9879 3.0651 H 1 <0> 0.0603 53 H29 3.5134 4.7417 2.3804 H 1 <0> 0.0622 54 H30 3.0515 5.0143 0.6832 H 1 <0> 0.0615 55 H31 -0.7456 -2.2488 -3.8892 H 1 <0> 0.3795 56 O5 4.0424 7.3808 1.7271 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 39 1 21 8 40 1 22 9 10 1 23 9 41 1 24 9 42 1 25 10 11 1 26 10 17 1 27 10 12 1 28 12 13 1 29 12 14 1 30 12 27 1 31 14 15 1 32 14 43 1 33 14 44 1 34 15 16 2 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 56 1 56 27 55 1 @MOLECULE ZINC00058258 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0244 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3124 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1036 4 C3 1.1701 0.1578 -2.0575 C.ar 1 <0> -0.1936 5 C4 1.7914 -0.4672 -3.1458 C.ar 1 <0> 0.0004 6 C5 1.8369 -1.8652 -3.2124 C.ar 1 <0> -0.1418 7 C6 1.2717 -2.6205 -2.2093 C.ar 1 <0> -0.1018 8 C7 0.6608 -1.9994 -1.1274 C.ar 1 <0> 0.0533 9 O2 0.1106 -2.7497 -0.1383 O.3 1 <0> -0.4876 10 C8 2.3928 0.3410 -4.2143 C.2 1 <0> -0.1253 11 C9 2.9926 -0.2651 -5.2652 C.2 1 <0> -0.1515 12 C10 3.5715 0.5128 -6.2937 C.2 1 <0> 0.4981 13 O3 3.5302 1.7359 -6.2337 O.co2 1 <0> -0.6934 14 O4 4.1146 -0.0360 -7.2451 O.co2 1 <0> -0.6964 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0564 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0559 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0977 18 H4 1.1320 1.2357 -2.0015 H 1 <0> 0.1341 19 H5 2.3148 -2.3508 -4.0504 H 1 <0> 0.1341 20 H6 1.3074 -3.6986 -2.2616 H 1 <0> 0.1338 21 H7 -0.8181 -2.9751 -0.2860 H 1 <0> 0.3795 22 H8 2.3564 1.4191 -4.1615 H 1 <0> 0.1293 23 H9 3.0290 -1.3432 -5.3181 H 1 <0> 0.1030 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 2 19 10 22 1 20 11 12 1 21 11 23 1 22 12 13 2 23 12 14 1 @MOLECULE ZINC02516866 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0477 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0806 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1190 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0541 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1188 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0582 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1248 8 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> 0.0107 9 H4 -3.4373 -2.2365 0.7384 H 1 <0> 0.1435 10 C6 -2.8306 -4.0941 -0.1193 C.2 1 <0> 0.3218 11 O1 -3.2734 -4.6987 -1.0662 O.2 1 <0> -0.4418 12 O2 -3.4384 -2.1121 -1.3239 O.3 1 <0> -0.5357 13 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5428 14 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5436 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5426 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5658 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0556 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 19 H7 -2.4199 -4.6332 0.7216 H 1 <0> 0.1049 20 H8 -2.9678 -2.3867 -2.1228 H 1 <0> 0.3761 21 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3761 22 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3743 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3680 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 23 16 24 1 @MOLECULE ZINC00058172 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3957 0.0097 C.ar 1 <0> -0.1140 2 C2 1.1668 2.1000 0.0022 C.ar 1 <0> -0.1250 3 C3 2.3804 1.4254 -0.0135 C.ar 1 <0> 0.0593 4 C4 2.4079 0.0305 -0.0212 C.ar 1 <0> 0.0806 5 C5 1.2269 -0.6836 -0.0138 C.ar 1 <0> -0.1286 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0222 7 C7 -1.2582 -0.7578 0.0105 C.2 1 <0> -0.1234 8 C8 -2.4405 -0.0992 0.0258 C.2 1 <0> -0.1542 9 C9 -3.6536 -0.8247 0.0339 C.2 1 <0> 0.4982 10 O1 -3.6348 -2.0498 0.0272 O.co2 1 <0> -0.6929 11 O2 -4.7239 -0.2284 0.0477 O.co2 1 <0> -0.6968 12 O3 3.5989 -0.6258 -0.0366 O.3 1 <0> -0.4900 13 O4 3.5440 2.1254 -0.0217 O.3 1 <0> -0.4895 14 H1 -0.9592 1.9231 0.0260 H 1 <0> 0.1353 15 H2 1.1511 3.1799 0.0081 H 1 <0> 0.1310 16 H3 1.2470 -1.7634 -0.0205 H 1 <0> 0.1354 17 H4 -1.2417 -1.8376 0.0045 H 1 <0> 0.1311 18 H5 -2.4570 0.9807 0.0317 H 1 <0> 0.1021 19 H6 3.9522 -0.8203 0.8423 H 1 <0> 0.3831 20 H7 3.8899 2.3237 0.8592 H 1 <0> 0.3804 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 17 1 15 8 9 1 16 8 18 1 17 9 10 2 18 9 11 1 19 12 19 1 20 13 20 1 @MOLECULE ZINC03831529 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0859 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2557 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1667 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5304 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6975 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5232 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6597 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4316 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5531 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5085 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3083 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1220 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1972 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0822 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.0919 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.1014 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1061 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3524 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.0762 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.5694 21 O5 -4.8147 -4.3825 -0.9248 O.3 1 <0> -0.5555 22 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0816 23 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0716 24 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0720 25 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1792 26 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0996 27 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1070 28 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0595 29 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0618 30 H13 -4.5675 -5.7406 3.4362 H 1 <0> 0.3813 31 H14 -5.1053 -4.1579 -1.8193 H 1 <0> 0.3873 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 26 1 21 13 27 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC05224164 7 6 0 0 0 SMALL USER_CHARGES acetic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.1856 2 C2 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4514 3 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6494 4 H1 0.7441 3.4725 0.9036 H 1 <0> 0.0567 5 H2 2.2759 3.4175 -0.0013 H 1 <0> 0.0495 6 H3 0.7272 3.4820 -0.8762 H 1 <0> 0.0567 7 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 2 6 2 7 1 @MOLECULE ZINC00389564 22 23 0 0 0 SMALL USER_CHARGES naphthalene-1,4-dicarboxylic acid @ATOM 1 C1 4.9014 5.0682 0.3587 C.ar 1 <0> -0.1514 2 C2 4.8640 3.6759 0.3531 C.ar 1 <0> -0.1514 3 C3 3.6819 3.0081 0.2394 C.ar 1 <0> -0.1132 4 C4 2.4846 3.7295 0.1263 C.ar 1 <0> -0.0406 5 C5 2.5227 5.1443 0.1320 C.ar 1 <0> -0.0406 6 C6 3.7570 5.7995 0.2502 C.ar 1 <0> -0.1131 7 C7 1.3140 5.8744 0.0167 C.ar 1 <0> -0.1149 8 C8 0.1100 5.1964 -0.1001 C.ar 1 <0> -0.0919 9 C9 0.0731 3.8092 -0.1098 C.ar 1 <0> -0.0919 10 C10 1.2384 3.0664 0.0061 C.ar 1 <0> -0.1150 11 C11 1.1812 1.5908 -0.0019 C.2 1 <0> 0.5009 12 O1 2.2088 0.9432 -0.0095 O.co2 1 <0> -0.6295 13 C12 1.3363 7.3510 0.0203 C.2 1 <0> 0.5008 14 O2 2.3973 7.9425 0.0126 O.co2 1 <0> -0.6296 15 H1 5.8507 5.5750 0.4500 H 1 <0> 0.1033 16 H2 5.7846 3.1180 0.4397 H 1 <0> 0.1033 17 H3 3.6669 1.9282 0.2361 H 1 <0> 0.1708 18 H4 3.8002 6.8786 0.2552 H 1 <0> 0.1707 19 H5 -0.8101 5.7549 -0.1882 H 1 <0> 0.1261 20 H6 -0.8754 3.3017 -0.2058 H 1 <0> 0.1261 21 O3 -0.0109 0.9628 -0.0007 O.co2 1 <0> -0.7595 22 O4 0.1797 8.0422 0.0322 O.co2 1 <0> -0.7595 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 18 1 13 7 8 ar 14 7 13 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 1 20 11 12 2 21 11 21 1 22 13 14 2 23 13 22 1 @MOLECULE ZINC01529853 17 16 0 0 0 SMALL USER_CHARGES 3-methylhexa-2,4-dienedioic acid @ATOM 1 C1 3.6702 2.0788 0.4377 C.3 1 <0> -0.1138 2 C2 2.4246 1.3061 0.0879 C.2 1 <0> -0.0831 3 C3 1.2849 1.9643 -0.2184 C.2 1 <0> -0.1851 4 C4 0.1281 1.2257 -0.7390 C.2 1 <0> 0.4750 5 O1 0.2315 0.0446 -1.0066 O.co2 1 <0> -0.6087 6 C5 2.4492 -0.1562 0.0800 C.2 1 <0> -0.0916 7 C6 3.6147 -0.8133 0.2686 C.2 1 <0> -0.2101 8 C7 3.6395 -2.2809 0.2607 C.2 1 <0> 0.4819 9 O2 2.6115 -2.9051 0.0845 O.co2 1 <0> -0.6322 10 H1 3.6984 2.2552 1.5129 H 1 <0> 0.0587 11 H2 4.5486 1.5061 0.1402 H 1 <0> 0.0664 12 H3 3.6645 3.0341 -0.0872 H 1 <0> 0.0544 13 H4 1.2251 3.0337 -0.0802 H 1 <0> 0.0995 14 H5 1.5358 -0.7108 -0.0765 H 1 <0> 0.1737 15 H6 4.5281 -0.2587 0.4251 H 1 <0> 0.0905 16 O3 -1.0477 1.8590 -0.9257 O.co2 1 <0> -0.7838 17 O4 4.8027 -2.9367 0.4489 O.co2 1 <0> -0.7917 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 13 1 9 4 5 2 10 4 16 1 11 6 7 2 12 6 14 1 13 7 8 1 14 7 15 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC00058121 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1297 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0333 3 C3 0.0061 -0.6954 -1.1674 C.2 1 <0> -0.2575 4 C4 0.0259 -2.1051 -1.1488 C.2 1 <0> 0.5103 5 O1 0.0297 -2.7124 -2.2045 O.2 1 <0> -0.4615 6 O2 0.0411 -2.7950 0.0025 O.3 1 <0> -0.2716 7 C5 0.0380 -2.1693 1.1991 C.ar 1 <0> 0.1666 8 C6 0.0243 -0.7629 1.2543 C.ar 1 <0> -0.1653 9 C7 0.0261 -0.1105 2.4922 C.ar 1 <0> -0.0386 10 C8 0.0465 -0.8421 3.6444 C.ar 1 <0> -0.1658 11 C9 0.0655 -2.2344 3.5961 C.ar 1 <0> 0.1681 12 C10 0.0533 -2.8969 2.3791 C.ar 1 <0> -0.1660 13 O3 0.0862 -2.9478 4.7507 O.3 1 <0> -0.4907 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0928 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0858 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0819 17 H4 -0.0061 -0.1665 -2.1090 H 1 <0> 0.1648 18 H5 0.0118 0.9686 2.5359 H 1 <0> 0.1460 19 H6 0.0483 -0.3384 4.5997 H 1 <0> 0.1433 20 H7 0.0678 -3.9764 2.3498 H 1 <0> 0.1516 21 H8 -0.7911 -3.1669 5.0934 H 1 <0> 0.4022 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 9 18 1 17 10 11 ar 18 10 19 1 19 11 12 ar 20 11 13 1 21 12 20 1 22 13 21 1 @MOLECULE ZINC01842582 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3660 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5918 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5103 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1075 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3059 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5614 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4697 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2700 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4635 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3077 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1150 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1959 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0828 14 H2 -1.2507 -5.1255 1.1924 H 1 <0> 0.0885 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0903 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0980 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3564 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.0895 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.5719 20 O3 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5525 21 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8162 22 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2063 23 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2234 24 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0977 25 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.1016 26 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0596 27 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0711 28 H10 2.6365 -7.8233 -0.8888 H 1 <0> 0.3840 29 H11 -0.0351 -5.5042 3.2377 H 1 <0> 0.3885 30 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4114 31 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4196 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 25 1 21 13 14 1 22 13 15 1 23 13 20 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC00058117 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0817 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1294 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0920 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0829 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1128 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0854 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1474 8 H1 -1.1268 -1.7623 0.4376 H 1 <0> 0.0926 9 C8 -1.8131 -0.9178 -1.4277 C.3 1 <0> -0.1941 10 C9 -3.1316 -1.6670 -1.3560 C.2 1 <0> 0.4033 11 O1 -3.4274 -2.5171 -2.1703 O.2 1 <0> -0.4303 12 C10 -4.0296 -1.3111 -0.2519 C.ar 1 <0> -0.2935 13 C11 -5.3619 -1.7535 -0.2412 C.ar 1 <0> 0.2230 14 C12 -6.1842 -1.4137 0.8181 C.ar 1 <0> -0.2197 15 C13 -5.6917 -0.6381 1.8606 C.ar 1 <0> 0.1982 16 C14 -4.3762 -0.1928 1.8526 C.ar 1 <0> -0.2006 17 C15 -3.5370 -0.5193 0.8018 C.ar 1 <0> 0.2140 18 O2 -2.2590 -0.0726 0.7939 O.3 1 <0> -0.2972 19 O3 -6.5045 -0.3122 2.8969 O.3 1 <0> -0.4900 20 O4 -5.8394 -2.5081 -1.2619 O.3 1 <0> -0.4787 21 O5 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4852 22 O6 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4869 23 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1379 24 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1390 25 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1381 26 H5 -1.9695 0.0677 -1.8664 H 1 <0> 0.1177 27 H6 -1.0977 -1.4821 -2.0260 H 1 <0> 0.1167 28 H7 -7.2100 -1.7512 0.8346 H 1 <0> 0.1464 29 H8 -4.0071 0.4105 2.6688 H 1 <0> 0.1490 30 H9 -6.4900 -0.9498 3.6238 H 1 <0> 0.4030 31 H10 -5.7310 -3.4601 -1.1314 H 1 <0> 0.4038 32 H11 3.9367 -0.8389 0.8430 H 1 <0> 0.3900 33 H12 3.8938 2.3101 0.8602 H 1 <0> 0.3909 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 20 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC18205257 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1083 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0767 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1116 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0530 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1154 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0587 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1227 8 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> 0.0113 9 H4 -3.4373 -2.2365 0.7384 H 1 <0> 0.1429 10 C6 -2.8306 -4.0941 -0.1193 C.2 1 <0> 0.3270 11 O1 -3.2734 -4.6987 -1.0662 O.2 1 <0> -0.4543 12 O2 -3.4384 -2.1121 -1.3239 O.3 1 <0> -0.5352 13 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5441 14 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5428 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5459 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7513 17 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1289 18 O7 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1899 19 O8 1.1965 4.2306 1.3521 O.3 1 <0> -1.1880 20 O9 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1680 21 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0410 22 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0409 23 H7 -2.4199 -4.6332 0.7216 H 1 <0> 0.1008 24 H8 -2.9678 -2.3867 -2.1228 H 1 <0> 0.3746 25 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3737 26 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3704 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3615 @BOND 1 1 2 1 2 1 16 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 23 1 19 12 24 1 20 13 25 1 21 14 26 1 22 15 27 1 23 16 17 1 24 17 18 2 25 17 19 1 26 17 20 1 @MOLECULE ZINC08465797 19 19 0 0 0 SMALL USER_CHARGES 2-phenylpropanedioic acid @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1553 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1391 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1379 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> 0.0070 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.0466 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1367 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1537 8 C8 -0.6897 -0.5226 1.2364 C.2 1 <0> 0.4880 9 O1 -1.1518 0.2519 2.0403 O.co2 1 <0> -0.6574 10 C9 -0.7132 -0.5094 -1.2244 C.2 1 <0> 0.4880 11 O2 -1.1905 0.2737 -2.0110 O.co2 1 <0> -0.6574 12 H1 -0.0705 5.3471 0.0311 H 1 <0> 0.1016 13 H2 2.0784 4.1450 0.0041 H 1 <0> 0.1031 14 H3 2.1118 1.6830 -0.0091 H 1 <0> 0.1068 15 H4 -2.1527 1.6249 0.0211 H 1 <0> 0.1129 16 H5 -2.1860 4.0870 0.0437 H 1 <0> 0.1055 17 H6 1.0345 -0.3534 -0.0097 H 1 <0> 0.0741 18 O3 -0.7924 -1.8450 1.4427 O.co2 1 <0> -0.7514 19 O4 -0.8199 -1.8295 -1.4429 O.co2 1 <0> -0.7513 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 10 1 15 7 17 1 16 8 9 2 17 8 18 1 18 10 11 2 19 10 19 1 @MOLECULE ZINC00058116 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0810 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1303 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0929 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0830 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1118 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0854 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1461 8 H1 -1.1167 -1.7876 -0.3484 H 1 <0> 0.0926 9 C8 -1.8498 -0.8256 1.4407 C.3 1 <0> -0.1925 10 C9 -3.1666 -1.5789 1.3836 C.2 1 <0> 0.3990 11 O1 -3.4842 -2.3746 2.2434 O.2 1 <0> -0.4245 12 C10 -4.0358 -1.2954 0.2363 C.ar 1 <0> -0.2928 13 C11 -5.3678 -1.7387 0.2201 C.ar 1 <0> 0.2216 14 C12 -6.1625 -1.4683 -0.8794 C.ar 1 <0> -0.2192 15 C13 -5.6429 -0.7609 -1.9568 C.ar 1 <0> 0.1983 16 C14 -4.3277 -0.3148 -1.9438 C.ar 1 <0> -0.2013 17 C15 -3.5159 -0.5725 -0.8531 C.ar 1 <0> 0.2139 18 O2 -2.2381 -0.1252 -0.8413 O.3 1 <0> -0.2971 19 O3 -6.4284 -0.5036 -3.0326 O.3 1 <0> -0.4903 20 O4 -5.8715 -2.4273 1.2742 O.3 1 <0> -0.4757 21 O5 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4849 22 O6 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4868 23 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1367 24 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1389 25 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1384 26 H5 -1.1503 -1.3497 2.0920 H 1 <0> 0.1155 27 H6 -2.0165 0.1859 1.8110 H 1 <0> 0.1167 28 H7 -7.1876 -1.8076 -0.9007 H 1 <0> 0.1464 29 H8 -3.9371 0.2344 -2.7877 H 1 <0> 0.1492 30 H9 -6.9171 0.3287 -2.9728 H 1 <0> 0.4031 31 H10 -6.2746 -1.8684 1.9527 H 1 <0> 0.4005 32 H11 3.9367 -0.8389 0.8430 H 1 <0> 0.3899 33 H12 3.8938 2.3101 0.8602 H 1 <0> 0.3909 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 20 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC14649459 54 55 0 0 0 SMALL USER_CHARGES (2S)-2-amino-6-[2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]-1H-imidazo[4,5-b]pyridin-4-ium-4-yl]hexanoic acid @ATOM 1 C1 1.1675 1.8037 0.0006 C.ar 1 <0> -0.1434 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0290 3 C3 -1.2118 1.7712 0.0173 C.ar 1 <0> 0.0316 4 C4 -1.1959 3.1778 0.0291 C.ar 1 <0> 0.3117 5 N1 -2.4893 3.5870 0.0433 N.2 1 <0> -0.5412 6 C5 -3.2840 2.5442 0.0459 C.2 1 <0> 0.6205 7 N2 -2.5447 1.3972 0.0335 N.pl3 1 <0> -0.6054 8 H1 -2.8992 0.4621 0.0357 H 1 <0> 0.4527 9 N3 -4.6601 2.5984 0.0585 N.pl3 1 <0> -0.6771 10 C6 -5.4419 1.3594 0.0596 C.3 1 <0> 0.1061 11 C7 -6.9339 1.6979 0.0746 C.3 1 <0> -0.1454 12 C8 -7.7504 0.4040 0.0758 C.3 1 <0> -0.1273 13 C9 -9.2424 0.7425 0.0907 C.3 1 <0> -0.0161 14 H2 -9.4739 1.4017 -0.7459 H 1 <0> 0.1415 15 C10 -10.0466 -0.5261 -0.0319 C.2 1 <0> 0.4526 16 O1 -10.5333 -1.0305 0.9523 O.co2 1 <0> -0.6094 17 N4 -0.0351 3.8288 0.0216 N.ar 1 <0> -0.3316 18 C11 1.1143 3.1867 0.0081 C.ar 1 <0> 0.1533 19 C12 -0.0363 5.2938 0.0290 C.3 1 <0> 0.0585 20 C13 -0.1495 5.7965 1.4696 C.3 1 <0> -0.1374 21 C14 -0.1507 7.3264 1.4774 C.3 1 <0> -0.1285 22 C15 -0.2640 7.8291 2.9180 C.3 1 <0> -0.1289 23 C16 -0.2652 9.3590 2.9257 C.3 1 <0> -0.0169 24 H3 -1.0586 9.7251 2.2741 H 1 <0> 0.1399 25 C17 -0.4998 9.8541 4.3296 C.2 1 <0> 0.4527 26 O2 0.4324 10.2241 5.0034 O.co2 1 <0> -0.6103 27 H4 2.1205 1.2956 -0.0105 H 1 <0> 0.1918 28 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1743 29 H6 -5.1116 3.4568 0.0666 H 1 <0> 0.4372 30 H7 -5.2093 0.7822 -0.8352 H 1 <0> 0.0878 31 H8 -5.1933 0.7737 0.9446 H 1 <0> 0.0838 32 H9 -7.1666 2.2751 0.9695 H 1 <0> 0.0723 33 H10 -7.1825 2.2836 -0.8104 H 1 <0> 0.0951 34 H11 -7.5178 -0.1733 -0.8191 H 1 <0> 0.1187 35 H12 -7.5018 -0.1817 0.9608 H 1 <0> 0.0906 36 H13 -10.5451 1.7071 1.3599 H 1 <0> 0.4390 37 H14 -9.3736 0.8245 2.1436 H 1 <0> 0.4360 38 H15 2.0350 3.7511 0.0023 H 1 <0> 0.2097 39 H16 0.8909 5.6601 -0.4118 H 1 <0> 0.1246 40 H17 -0.8836 5.6594 -0.5511 H 1 <0> 0.1264 41 H18 -1.0767 5.4302 1.9104 H 1 <0> 0.0892 42 H19 0.6978 5.4309 2.0497 H 1 <0> 0.0838 43 H20 0.7764 7.6927 1.0366 H 1 <0> 0.0646 44 H21 -0.9981 7.6920 0.8973 H 1 <0> 0.0876 45 H22 -1.1912 7.4628 3.3588 H 1 <0> 0.1135 46 H23 0.5833 7.4635 3.4980 H 1 <0> 0.0866 47 H24 1.0339 10.8591 2.3774 H 1 <0> 0.4381 48 H25 1.7840 9.5263 3.0308 H 1 <0> 0.4356 49 O3 -10.2222 -1.0958 -1.2346 O.co2 1 <0> -0.6966 50 N5 -9.5634 1.4354 1.3509 N.4 1 <0> -0.6284 51 H26 -8.9819 2.2779 1.4305 H 1 <0> 0.4172 52 O4 -1.7443 9.8840 4.8316 O.co2 1 <0> -0.6990 53 N6 1.0321 9.8413 2.4200 N.4 1 <0> -0.6277 54 H27 1.1873 9.4663 1.4769 H 1 <0> 0.4170 @BOND 1 1 18 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 7 1 7 3 4 ar 8 4 5 1 9 4 17 ar 10 5 6 2 11 6 7 1 12 6 9 1 13 7 8 1 14 9 10 1 15 9 29 1 16 10 11 1 17 10 30 1 18 10 31 1 19 11 12 1 20 11 32 1 21 11 33 1 22 12 13 1 23 12 34 1 24 12 35 1 25 13 14 1 26 13 15 1 27 13 50 1 28 15 16 2 29 15 49 1 30 17 18 ar 31 17 19 1 32 18 38 1 33 19 20 1 34 19 39 1 35 19 40 1 36 20 21 1 37 20 41 1 38 20 42 1 39 21 22 1 40 21 43 1 41 21 44 1 42 22 23 1 43 22 45 1 44 22 46 1 45 23 24 1 46 23 25 1 47 23 53 1 48 25 26 2 49 25 52 1 50 36 50 1 51 37 50 1 52 47 53 1 53 48 53 1 54 50 51 1 55 53 54 1 @MOLECULE ZINC00058114 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1104 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1184 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1033 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0930 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0910 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1202 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1461 8 H1 4.4877 -0.0741 0.3917 H 1 <0> 0.0883 9 C8 4.0810 -1.0613 -1.4854 C.3 1 <0> -0.1929 10 C9 5.3915 -1.8270 -1.4388 C.2 1 <0> 0.4011 11 O1 6.2659 -1.6460 -2.2598 O.2 1 <0> -0.4409 12 C10 5.5456 -2.8010 -0.3439 C.ar 1 <0> -0.2526 13 C11 6.5920 -3.7253 -0.3533 C.ar 1 <0> -0.0257 14 C12 6.7177 -4.6217 0.6862 C.ar 1 <0> -0.1643 15 C13 5.8109 -4.6050 1.7346 C.ar 1 <0> -0.0493 16 C14 4.7711 -3.6974 1.7529 C.ar 1 <0> -0.1608 17 C15 4.6233 -2.7875 0.7146 C.ar 1 <0> 0.1798 18 O2 3.5965 -1.9060 0.7285 O.3 1 <0> -0.3023 19 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1254 20 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1275 21 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1258 22 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1283 23 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1263 24 H7 3.3025 -1.6843 -1.9258 H 1 <0> 0.1163 25 H8 4.2041 -0.1501 -2.0707 H 1 <0> 0.1143 26 H9 7.2984 -3.7380 -1.1701 H 1 <0> 0.1367 27 H10 7.5248 -5.3394 0.6838 H 1 <0> 0.1334 28 H11 5.9189 -5.3099 2.5457 H 1 <0> 0.1365 29 H12 4.0716 -3.6950 2.5757 H 1 <0> 0.1395 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 24 1 18 9 25 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 27 1 27 15 16 ar 28 15 28 1 29 16 17 ar 30 16 29 1 31 17 18 1 @MOLECULE ZINC00058113 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1097 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1188 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1022 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0932 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0906 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1205 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1460 8 H1 4.4963 -0.0402 -0.3939 H 1 <0> 0.0880 9 C8 4.0500 -1.1849 1.3821 C.3 1 <0> -0.1931 10 C9 5.3618 -1.9449 1.2982 C.2 1 <0> 0.4011 11 O1 6.2178 -1.8366 2.1508 O.2 1 <0> -0.4409 12 C10 5.5405 -2.8213 0.1271 C.ar 1 <0> -0.2527 13 C11 6.5873 -3.7439 0.0795 C.ar 1 <0> -0.0258 14 C12 6.7363 -4.5477 -1.0303 C.ar 1 <0> -0.1644 15 C13 5.8523 -4.4400 -2.0927 C.ar 1 <0> -0.0493 16 C14 4.8126 -3.5330 -2.0554 C.ar 1 <0> -0.1609 17 C15 4.6413 -2.7159 -0.9461 C.ar 1 <0> 0.1797 18 O2 3.6142 -1.8356 -0.9063 O.3 1 <0> -0.3022 19 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1255 20 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1275 21 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1259 22 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1275 23 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1264 24 H7 4.1595 -0.3275 2.0462 H 1 <0> 0.1143 25 H8 3.2627 -1.8427 1.7503 H 1 <0> 0.1162 26 H9 7.2763 -3.8271 0.9071 H 1 <0> 0.1367 27 H10 7.5442 -5.2632 -1.0724 H 1 <0> 0.1334 28 H11 5.9788 -5.0724 -2.9590 H 1 <0> 0.1365 29 H12 4.1313 -3.4589 -2.8901 H 1 <0> 0.1394 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 24 1 18 9 25 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 27 1 27 15 16 ar 28 15 28 1 29 16 17 ar 30 16 29 1 31 17 18 1 @MOLECULE ZINC00158741 18 19 0 0 0 SMALL USER_CHARGES 1H-indole-3-carboxylic acid @ATOM 1 C1 -0.7097 3.7635 0.0290 C.ar 1 <0> -0.1623 2 C2 0.6189 4.1632 0.0185 C.ar 1 <0> -0.1105 3 C3 1.6326 3.2303 0.0038 C.ar 1 <0> -0.1396 4 C4 1.3269 1.8731 -0.0006 C.ar 1 <0> 0.0787 5 C5 -0.0179 1.4705 0.0101 C.ar 1 <0> -0.0775 6 C6 -1.0325 2.4242 0.0300 C.ar 1 <0> -0.0527 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1936 8 C8 1.3160 -0.3724 -0.0125 C.2 1 <0> 0.0764 9 N1 2.1009 0.7310 -0.0141 N.pl3 1 <0> -0.5950 10 H1 3.0708 0.7200 -0.0229 H 1 <0> 0.4082 11 C9 -1.1611 -0.8986 0.0087 C.2 1 <0> 0.5171 12 O1 -2.2850 -0.4344 0.0224 O.co2 1 <0> -0.6357 13 H2 -1.4942 4.5056 0.0405 H 1 <0> 0.1170 14 H3 0.8608 5.2158 0.0215 H 1 <0> 0.1170 15 H4 2.6634 3.5522 -0.0047 H 1 <0> 0.1115 16 H5 -2.0674 2.1154 0.0430 H 1 <0> 0.1324 17 H6 1.6758 -1.3907 -0.0214 H 1 <0> 0.1765 18 O2 -0.9838 -2.2352 -0.0002 O.co2 1 <0> -0.7679 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 17 1 17 9 10 1 18 11 12 2 19 11 18 1 @MOLECULE ZINC00058111 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3951 0.0097 C.ar 1 <0> -0.0354 2 C2 1.1583 2.0894 0.0022 C.ar 1 <0> -0.1668 3 C3 2.3769 1.4140 -0.0130 C.ar 1 <0> 0.1683 4 C4 2.4142 0.0290 -0.0208 C.ar 1 <0> -0.1665 5 C5 1.2301 -0.6919 -0.0134 C.ar 1 <0> 0.1647 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1724 7 C7 -1.2428 -0.7752 0.0092 C.2 1 <0> 0.0031 8 C8 -1.1580 -2.1310 0.0007 C.2 1 <0> -0.2471 9 C9 0.1066 -2.7546 -0.0147 C.2 1 <0> 0.5075 10 O1 0.1683 -3.9709 -0.0222 O.2 1 <0> -0.4594 11 O2 1.2441 -2.0421 -0.0211 O.3 1 <0> -0.2706 12 O3 3.5371 2.1188 -0.0208 O.3 1 <0> -0.4909 13 H1 -0.9584 1.9240 0.0260 H 1 <0> 0.1460 14 H2 1.1435 3.1692 0.0078 H 1 <0> 0.1432 15 H3 3.3627 -0.4873 -0.0330 H 1 <0> 0.1512 16 H4 -2.2023 -0.2796 0.0214 H 1 <0> 0.1563 17 H5 -2.0568 -2.7297 0.0060 H 1 <0> 0.1663 18 H6 3.8818 2.3186 0.8603 H 1 <0> 0.4024 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 11 1 19 12 18 1 @MOLECULE ZINC13452110 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1481 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0938 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> -0.1497 4 C4 -1.8099 -1.3579 -0.9173 C.2 1 <0> -0.1575 5 C5 -3.2237 -1.8795 -0.9066 C.3 1 <0> -0.0711 6 C6 -3.8858 -1.5859 -2.2543 C.3 1 <0> -0.1416 7 H1 -3.2817 -1.9833 -3.0700 H 1 <0> 0.1107 8 C7 -5.3057 -2.1778 -2.2975 C.3 1 <0> -0.0774 9 H2 -5.5314 -2.6848 -1.3593 H 1 <0> 0.1009 10 C8 -6.2289 -1.0007 -2.4893 C.2 1 <0> -0.0581 11 C9 -5.5360 0.1270 -2.5562 C.2 1 <0> -0.2546 12 C10 -4.0973 -0.0971 -2.4279 C.2 1 <0> 0.3895 13 O1 -3.2312 0.7522 -2.4544 O.2 1 <0> -0.4390 14 C11 -5.4373 -3.1522 -3.4696 C.3 1 <0> -0.1084 15 C12 -6.8116 -3.8232 -3.4233 C.3 1 <0> -0.1214 16 C13 -6.9432 -4.7976 -4.5955 C.3 1 <0> -0.1197 17 C14 -8.3175 -5.4685 -4.5491 C.3 1 <0> -0.1190 18 C15 -8.4491 -6.4430 -5.7213 C.3 1 <0> -0.1209 19 C16 -9.8234 -7.1139 -5.6749 C.3 1 <0> -0.0934 20 C17 -9.9550 -8.0884 -6.8471 C.3 1 <0> -0.1841 21 C18 -11.3086 -8.7492 -6.8014 C.2 1 <0> 0.4871 22 O2 -12.0951 -8.4670 -5.9136 O.co2 1 <0> -0.7001 23 O3 -11.6172 -9.5661 -7.6522 O.co2 1 <0> -0.7097 24 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0533 25 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0590 26 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0524 27 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0641 28 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0674 29 H8 -2.0967 -0.2134 0.7871 H 1 <0> 0.1040 30 H9 -1.1250 -1.6702 -1.6918 H 1 <0> 0.1088 31 H10 -3.2126 -2.9557 -0.7341 H 1 <0> 0.0847 32 H11 -3.7857 -1.3898 -0.1114 H 1 <0> 0.0685 33 H12 -7.3044 -1.0676 -2.5625 H 1 <0> 0.1466 34 H13 -5.9831 1.1008 -2.6915 H 1 <0> 0.1378 35 H14 -5.3301 -2.6083 -4.4081 H 1 <0> 0.0660 36 H15 -4.6593 -3.9124 -3.3993 H 1 <0> 0.0717 37 H16 -6.9189 -4.3671 -2.4848 H 1 <0> 0.0642 38 H17 -7.5896 -3.0630 -3.4936 H 1 <0> 0.0629 39 H18 -6.8359 -4.2537 -5.5339 H 1 <0> 0.0593 40 H19 -6.1652 -5.5578 -4.5251 H 1 <0> 0.0599 41 H20 -8.4248 -6.0125 -3.6106 H 1 <0> 0.0599 42 H21 -9.0955 -4.7084 -4.6194 H 1 <0> 0.0596 43 H22 -8.3418 -5.8990 -6.6597 H 1 <0> 0.0537 44 H23 -7.6711 -7.2032 -5.6509 H 1 <0> 0.0538 45 H24 -9.9306 -7.6579 -4.7364 H 1 <0> 0.0571 46 H25 -10.6014 -6.3538 -5.7452 H 1 <0> 0.0570 47 H26 -9.8477 -7.5444 -7.7855 H 1 <0> 0.0540 48 H27 -9.1770 -8.8485 -6.7767 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 29 1 10 4 5 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 2 22 10 33 1 23 11 12 1 24 11 34 1 25 12 13 2 26 14 15 1 27 14 35 1 28 14 36 1 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 19 1 39 18 43 1 40 18 44 1 41 19 20 1 42 19 45 1 43 19 46 1 44 20 21 1 45 20 47 1 46 20 48 1 47 21 22 2 48 21 23 1 @MOLECULE ZINC04349019 51 54 0 0 0 SMALL USER_CHARGES 5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -6.0615 1.5063 0.0773 C.ar 1 <0> -0.0619 2 C2 -7.2068 0.7413 0.0788 C.ar 1 <0> -0.1472 3 C3 -7.1185 -0.6456 0.0708 C.ar 1 <0> 0.1347 4 C4 -5.8754 -1.2667 0.0555 C.ar 1 <0> -0.1496 5 C5 -4.7251 -0.5094 0.0477 C.ar 1 <0> -0.0611 6 C6 -4.8092 0.8858 0.0556 C.ar 1 <0> -0.0832 7 C7 -3.5799 1.7010 0.0473 C.2 1 <0> 0.2067 8 C8 -3.6938 3.0565 0.0553 C.2 1 <0> -0.3093 9 C9 -2.5254 3.8547 0.0475 C.2 1 <0> 0.4244 10 O1 -2.5902 5.0734 0.0539 O.2 1 <0> -0.4567 11 C10 -1.2283 3.1575 0.0308 C.ar 1 <0> -0.2846 12 C11 -0.0211 3.8675 0.0226 C.ar 1 <0> 0.2414 13 C12 1.1757 3.1755 0.0074 C.ar 1 <0> -0.2408 14 C13 1.1786 1.7848 0.0004 C.ar 1 <0> 0.2066 15 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1871 16 C15 -1.2226 1.7522 0.0174 C.ar 1 <0> 0.1993 17 O2 -2.3914 1.0769 0.0324 O.3 1 <0> -0.2177 18 O3 2.3593 1.1151 -0.0145 O.3 1 <0> -0.3206 19 C16 3.5517 1.9026 -0.0216 C.3 1 <0> 0.2109 20 H1 3.5383 2.5902 0.8240 H 1 <0> 0.1204 21 C17 4.7712 0.9834 0.0870 C.3 1 <0> 0.0684 22 H2 4.6954 0.3834 0.9938 H 1 <0> 0.0791 23 C18 4.8159 0.0611 -1.1354 C.3 1 <0> 0.0810 24 H3 3.9316 -0.5760 -1.1440 H 1 <0> 0.0862 25 C19 4.8436 0.9163 -2.4060 C.3 1 <0> 0.0927 26 H4 4.8197 0.2681 -3.2819 H 1 <0> 0.0735 27 C20 3.6213 1.8381 -2.4180 C.3 1 <0> 0.1025 28 H5 2.7127 1.2365 -2.4439 H 1 <0> 0.0846 29 O4 3.6243 2.6464 -1.2396 O.3 1 <0> -0.3468 30 C21 3.6728 2.7380 -3.6543 C.3 1 <0> 0.0894 31 O5 2.4767 3.5165 -3.7270 O.3 1 <0> -0.5680 32 O6 6.0358 1.7039 -2.4256 O.3 1 <0> -0.5321 33 O7 5.9901 -0.7515 -1.0805 O.3 1 <0> -0.5510 34 O8 5.9615 1.7728 0.1334 O.3 1 <0> -0.5129 35 O9 -0.0260 5.2246 0.0299 O.3 1 <0> -0.4739 36 O10 -8.2499 -1.3959 0.0785 O.3 1 <0> -0.4969 37 H6 -6.1310 2.5840 0.0883 H 1 <0> 0.1414 38 H7 -8.1749 1.2199 0.0910 H 1 <0> 0.1410 39 H8 -5.8113 -2.3447 0.0494 H 1 <0> 0.1388 40 H9 -3.7594 -0.9928 0.0351 H 1 <0> 0.1403 41 H10 -4.6691 3.5201 0.0680 H 1 <0> 0.1626 42 H11 2.1106 3.7162 0.0007 H 1 <0> 0.1539 43 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.1531 44 H13 4.5347 3.4018 -3.5848 H 1 <0> 0.0692 45 H14 3.7601 2.1216 -4.5490 H 1 <0> 0.0628 46 H15 2.4405 4.1117 -4.4882 H 1 <0> 0.3837 47 H16 6.8510 1.1837 -2.4193 H 1 <0> 0.3853 48 H17 6.0386 -1.3202 -0.2999 H 1 <0> 0.3863 49 H18 5.9986 2.3849 0.8811 H 1 <0> 0.3782 50 H19 -0.0359 5.6227 -0.8513 H 1 <0> 0.4048 51 H20 -8.5690 -1.6175 0.9640 H 1 <0> 0.3981 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC12358750 14 14 0 0 0 SMALL USER_CHARGES 4-nitrophenol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0115 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.2536 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.3013 4 C4 2.3846 1.4052 -0.0122 C.ar 1 <0> -0.2536 5 C5 2.3980 0.0239 -0.0203 C.ar 1 <0> -0.0115 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.1841 7 N1 1.2252 -2.1601 -0.0212 N.pl3 1 <0> 0.0696 8 O1 0.1776 -2.7814 -0.0146 O.2 1 <0> -0.2292 9 O2 2.2870 -2.7568 -0.0346 O.3 1 <0> -0.2293 10 H1 -0.9261 -0.5563 0.0076 H 1 <0> 0.1240 11 H2 -0.9589 1.9049 0.0170 H 1 <0> 0.1194 12 H3 3.3144 1.9547 -0.0178 H 1 <0> 0.1194 13 H4 3.3387 -0.5065 -0.0317 H 1 <0> 0.1240 14 O3 1.1601 3.4449 0.0099 O.3 1 <0> -0.6850 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC12358736 19 18 0 0 0 SMALL USER_CHARGES (Z)-hex-2-en-1-ol @ATOM 1 C1 0.5712 -2.5663 3.3317 C.3 1 <0> -0.1548 2 C2 0.1100 -1.1103 3.4232 C.3 1 <0> -0.1193 3 C3 -0.5677 -0.7067 2.1121 C.3 1 <0> -0.1059 4 C4 -1.0220 0.7273 2.2021 C.2 1 <0> -0.1443 5 C5 -0.6555 1.5892 1.2862 C.2 1 <0> -0.1626 6 C6 0.0865 1.1181 0.0621 C.3 1 <0> 0.0969 7 O1 -0.4529 1.7565 -1.0970 O.3 1 <0> -0.5715 8 H1 -0.2905 -3.2100 3.1550 H 1 <0> 0.0548 9 H2 1.2787 -2.6723 2.5094 H 1 <0> 0.0537 10 H3 1.0540 -2.8538 4.2658 H 1 <0> 0.0559 11 H4 0.9717 -0.4666 3.5999 H 1 <0> 0.0624 12 H5 -0.5976 -1.0043 4.2455 H 1 <0> 0.0636 13 H6 -1.4294 -1.3504 1.9353 H 1 <0> 0.0729 14 H7 0.1399 -0.8128 1.2898 H 1 <0> 0.0724 15 H8 -1.6496 1.0445 3.0218 H 1 <0> 0.1161 16 H9 -0.8852 2.6374 1.4083 H 1 <0> 0.1158 17 H10 -0.0213 0.0378 -0.0348 H 1 <0> 0.0593 18 H11 1.1425 1.3708 0.1577 H 1 <0> 0.0527 19 H12 -0.0221 1.4998 -1.9238 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 15 1 13 5 6 1 14 5 16 1 15 6 7 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE ZINC01529206 24 24 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.4213 3.5464 -1.2507 C.3 1 <0> 0.0872 2 C2 1.1462 3.0862 0.0156 C.3 1 <0> 0.1118 3 H1 0.5740 3.3886 0.8926 H 1 <0> 0.0882 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0885 5 H2 1.8230 1.2546 -0.8995 H 1 <0> 0.0846 6 C4 2.0655 1.1142 1.2387 C.3 1 <0> 0.0822 7 H3 2.2161 0.0352 1.2050 H 1 <0> 0.0793 8 C5 3.4235 1.8226 1.2582 C.3 1 <0> 0.0572 9 H4 4.0043 1.5209 0.3866 H 1 <0> 0.0799 10 C6 3.2009 3.3369 1.2270 C.3 1 <0> 0.2403 11 H5 2.6556 3.6427 2.1199 H 1 <0> 0.0699 12 O1 2.4442 3.6820 0.0649 O.3 1 <0> -0.3881 13 O2 4.4642 4.0037 1.1884 O.3 1 <0> -0.5473 14 O3 4.1299 1.4683 2.4488 O.3 1 <0> -0.5568 15 O4 1.3302 1.4578 2.4148 O.3 1 <0> -0.5478 16 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5426 17 O6 0.1872 4.9544 -1.1804 O.3 1 <0> -0.5672 18 H6 1.0360 3.3234 -2.1227 H 1 <0> 0.0542 19 H7 -0.5314 3.0234 -1.3343 H 1 <0> 0.0760 20 H8 4.3994 4.9683 1.1671 H 1 <0> 0.3958 21 H9 5.0004 1.8819 2.5275 H 1 <0> 0.3954 22 H10 1.7660 1.2031 3.2396 H 1 <0> 0.3893 23 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3866 24 H12 -0.2701 5.3160 -1.9519 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC12496045 49 49 0 0 0 SMALL USER_CHARGES (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 4.8463 6.8431 4.3690 C.3 1 <0> -0.1186 2 C2 5.9165 6.2055 5.2171 C.ar 1 <0> -0.0408 3 C3 6.5920 6.9550 6.1538 C.ar 1 <0> -0.2098 4 C4 7.5830 6.3695 6.9331 C.ar 1 <0> 0.1249 5 C5 7.8942 5.0236 6.7754 C.ar 1 <0> -0.1243 6 C6 7.2218 4.2633 5.8457 C.ar 1 <0> -0.0401 7 C7 6.2221 4.8481 5.0576 C.ar 1 <0> -0.0772 8 C8 5.5017 4.0424 4.0638 C.2 1 <0> -0.1459 9 C9 4.1460 4.0597 4.0307 C.2 1 <0> -0.0733 10 C10 3.4555 3.2875 3.0783 C.2 1 <0> -0.1551 11 C11 2.0922 3.3050 3.0450 C.2 1 <0> -0.0537 12 C12 1.4039 2.5352 2.0955 C.2 1 <0> -0.2001 13 C13 0.0386 2.5527 2.0622 C.2 1 <0> -0.0516 14 C14 -0.6496 1.7831 1.1131 C.2 1 <0> -0.1063 15 C15 -2.0106 1.7007 1.1588 C.2 1 <0> -0.1338 16 C16 -2.7104 2.2117 2.2699 C.2 1 <0> 0.4665 17 O1 -2.0983 2.6130 3.2430 O.co2 1 <0> -0.6259 18 C17 0.1144 1.0471 0.0427 C.3 1 <0> -0.1142 19 C18 4.2224 2.4412 2.0951 C.3 1 <0> -0.1107 20 C19 7.5607 2.8048 5.6757 C.3 1 <0> -0.1169 21 C20 8.9703 4.3961 7.6236 C.3 1 <0> -0.1046 22 O2 8.2498 7.1148 7.8514 O.3 1 <0> -0.3160 23 C21 7.8805 8.4908 7.9620 C.3 1 <0> 0.0277 24 H1 3.8834 6.7550 4.8721 H 1 <0> 0.0730 25 H2 5.0822 7.8965 4.2177 H 1 <0> 0.0610 26 H3 4.7993 6.3391 3.4037 H 1 <0> 0.0770 27 H4 6.3543 8.0009 6.2805 H 1 <0> 0.1256 28 H5 6.0513 3.4359 3.3593 H 1 <0> 0.1203 29 H6 3.5964 4.6663 4.7353 H 1 <0> 0.1106 30 H7 1.5426 3.9115 3.7496 H 1 <0> 0.1123 31 H8 1.9535 1.9287 1.3910 H 1 <0> 0.1107 32 H9 -0.5111 3.1592 2.7668 H 1 <0> 0.1706 33 H10 -2.5516 1.2439 0.3433 H 1 <0> 0.1097 34 H11 0.3689 0.0490 0.3990 H 1 <0> 0.0650 35 H12 1.0281 1.5930 -0.1921 H 1 <0> 0.0618 36 H13 -0.5013 0.9670 -0.8532 H 1 <0> 0.0604 37 H14 4.4335 3.0258 1.1997 H 1 <0> 0.0597 38 H15 5.1600 2.1182 2.5476 H 1 <0> 0.0581 39 H16 3.6285 1.5675 1.8270 H 1 <0> 0.0642 40 H17 8.3448 2.6990 4.9260 H 1 <0> 0.0714 41 H18 7.9091 2.3996 6.6256 H 1 <0> 0.0703 42 H19 6.6731 2.2609 5.3523 H 1 <0> 0.0726 43 H20 9.9319 4.4906 7.1192 H 1 <0> 0.0647 44 H21 9.0144 4.9026 8.5878 H 1 <0> 0.0661 45 H22 8.7428 3.3413 7.7774 H 1 <0> 0.0676 46 H23 8.0438 8.9888 7.0062 H 1 <0> 0.0539 47 H24 6.8277 8.5636 8.2344 H 1 <0> 0.0546 48 H25 8.4885 8.9696 8.7296 H 1 <0> 0.0976 49 O3 -4.0602 2.2562 2.2556 O.co2 1 <0> -0.7595 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 21 1 13 6 7 ar 14 6 20 1 15 7 8 1 16 8 9 2 17 8 28 1 18 9 10 1 19 9 29 1 20 10 11 2 21 10 19 1 22 11 12 1 23 11 30 1 24 12 13 2 25 12 31 1 26 13 14 1 27 13 32 1 28 14 15 2 29 14 18 1 30 15 16 1 31 15 33 1 32 16 17 2 33 16 49 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 46 22 23 1 47 23 46 1 48 23 47 1 49 23 48 1 @MOLECULE ZINC32786266 55 54 0 0 0 SMALL USER_CHARGES [(2S)-2-decanoyloxy-4-hydroxy-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 -13.1792 -2.8882 6.4310 C.3 1 <0> -0.1554 2 C2 -12.0386 -1.8733 6.3316 C.3 1 <0> -0.1270 3 C3 -11.0525 -2.3186 5.2498 C.3 1 <0> -0.1215 4 C4 -9.9119 -1.3037 5.1503 C.3 1 <0> -0.1222 5 C5 -8.9259 -1.7490 4.0685 C.3 1 <0> -0.1204 6 C6 -7.7853 -0.7341 3.9691 C.3 1 <0> -0.1210 7 C7 -6.7992 -1.1794 2.8873 C.3 1 <0> -0.1195 8 C8 -5.6586 -0.1645 2.7878 C.3 1 <0> -0.1101 9 C9 -4.6726 -0.6099 1.7061 C.3 1 <0> -0.1125 10 C10 -3.5491 0.3898 1.6081 C.2 1 <0> 0.4683 11 O1 -3.5383 1.3590 2.3294 O.2 1 <0> -0.4703 12 O2 -2.5606 0.2035 0.7194 O.3 1 <0> -0.3611 13 C11 -1.4530 1.1416 0.7591 C.3 1 <0> 0.0718 14 H1 -1.7554 1.9587 1.4306 H 1 <0> 0.1200 15 C12 -0.2044 0.4343 1.2898 C.3 1 <0> -0.1719 16 C13 -0.4215 0.0442 2.7291 C.2 1 <0> 0.4571 17 O3 -1.4903 0.2462 3.2552 O.co2 1 <0> -0.6235 18 O4 0.5724 -0.5278 3.4268 O.co2 1 <0> -0.7529 19 C14 -1.1801 1.6685 -0.6511 C.3 1 <0> -0.0124 20 N1 -2.3139 2.4906 -1.0946 N.4 1 <0> -0.2675 21 C15 -2.5727 3.5434 -0.1034 C.3 1 <0> -0.0662 22 C16 -1.9957 3.1054 -2.3903 C.3 1 <0> -0.0480 23 C17 -3.5070 1.6449 -1.2337 C.3 1 <0> -0.0658 24 H2 -13.8881 -2.5680 7.2088 H 1 <0> 0.0536 25 H3 -12.7699 -3.8754 6.6918 H 1 <0> 0.0540 26 H4 -13.6995 -2.9509 5.4639 H 1 <0> 0.0531 27 H5 -12.4479 -0.8861 6.0708 H 1 <0> 0.0601 28 H6 -11.5182 -1.8106 7.2987 H 1 <0> 0.0613 29 H7 -10.6432 -3.3057 5.5107 H 1 <0> 0.0614 30 H8 -11.5729 -2.3813 4.2827 H 1 <0> 0.0600 31 H9 -10.3212 -0.3166 4.8895 H 1 <0> 0.0602 32 H10 -9.3915 -1.2410 6.1174 H 1 <0> 0.0623 33 H11 -8.5167 -2.7362 4.3293 H 1 <0> 0.0623 34 H12 -9.4463 -1.8117 3.1014 H 1 <0> 0.0598 35 H13 -8.1946 0.2531 3.7083 H 1 <0> 0.0610 36 H14 -7.2649 -0.6714 4.9362 H 1 <0> 0.0653 37 H15 -6.3899 -2.1665 3.1482 H 1 <0> 0.0664 38 H16 -7.3195 -1.2421 1.9202 H 1 <0> 0.0613 39 H17 -6.0679 0.8226 2.5269 H 1 <0> 0.0677 40 H18 -5.1382 -0.1017 3.7549 H 1 <0> 0.0806 41 H19 -4.2634 -1.5970 1.9670 H 1 <0> 0.1100 42 H20 -5.1930 -0.6727 0.7390 H 1 <0> 0.0965 43 H21 -0.0114 -0.4677 0.6906 H 1 <0> 0.0867 44 H22 0.6588 1.1125 1.2199 H 1 <0> 0.0906 45 H23 -0.2652 2.2791 -0.6437 H 1 <0> 0.1450 46 H24 -1.0498 0.8211 -1.3403 H 1 <0> 0.1393 47 H25 -3.4217 4.1590 -0.4355 H 1 <0> 0.1222 48 H26 -1.6792 4.1766 0.0007 H 1 <0> 0.1246 49 H27 -2.8110 3.0830 0.8668 H 1 <0> 0.1339 50 H28 -2.8447 3.7210 -2.7224 H 1 <0> 0.1202 51 H29 -1.8019 2.3170 -3.1325 H 1 <0> 0.1211 52 H30 -1.1022 3.7386 -2.2862 H 1 <0> 0.1212 53 H31 -4.3560 2.2604 -1.5658 H 1 <0> 0.1160 54 H32 -3.7452 1.1845 -0.2635 H 1 <0> 0.1306 55 H33 -3.3131 0.8566 -1.9760 H 1 <0> 0.1240 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 1 27 9 41 1 28 9 42 1 29 10 11 2 30 10 12 1 31 12 13 1 32 13 14 1 33 13 15 1 34 13 19 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 2 39 16 18 1 40 19 20 1 41 19 45 1 42 19 46 1 43 20 21 1 44 20 22 1 45 20 23 1 46 21 47 1 47 21 48 1 48 21 49 1 49 22 50 1 50 22 51 1 51 22 52 1 52 23 53 1 53 23 54 1 54 23 55 1 @MOLECULE ZINC12503143 19 20 0 0 0 SMALL USER_CHARGES 1-methyl-9H-purin-1-ium-6-amine @ATOM 1 C1 5.4736 -0.6784 -0.0538 C.3 1 <0> 0.0205 2 N1 4.0153 -0.5393 -0.0392 N.ar 1 <0> -0.4512 3 C2 3.2605 -1.6231 -0.0374 C.ar 1 <0> 0.3845 4 N2 1.9455 -1.5683 -0.0249 N.ar 1 <0> -0.4687 5 C3 1.3164 -0.3975 -0.0126 C.ar 1 <0> 0.3124 6 C4 2.0747 0.7852 -0.0135 C.ar 1 <0> -0.0704 7 C5 3.4758 0.6750 -0.0275 C.ar 1 <0> 0.5449 8 N3 4.2748 1.8049 -0.0295 N.pl3 1 <0> -0.7794 9 N4 1.2006 1.8200 0.0004 N.2 1 <0> -0.4489 10 C6 -0.0164 1.3589 0.0095 C.2 1 <0> 0.3082 11 N5 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5526 12 H1 -0.7959 -0.6067 0.0063 H 1 <0> 0.4598 13 H2 5.8451 -0.7184 0.9701 H 1 <0> 0.1204 14 H3 5.7458 -1.5961 -0.5752 H 1 <0> 0.1345 15 H4 5.9149 0.1758 -0.5673 H 1 <0> 0.1083 16 H5 3.7403 -2.5907 -0.0468 H 1 <0> 0.2502 17 H6 3.8691 2.6859 -0.0212 H 1 <0> 0.4486 18 H7 5.2407 1.7158 -0.0392 H 1 <0> 0.4268 19 H8 -0.9092 1.9665 0.0172 H 1 <0> 0.2521 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 5 ar 10 5 11 1 11 5 6 ar 12 6 7 ar 13 6 9 1 14 7 8 1 15 8 17 1 16 8 18 1 17 9 10 2 18 10 11 1 19 10 19 1 20 11 12 1 @MOLECULE ZINC12496051 30 30 0 0 0 SMALL USER_CHARGES [(1S)-2-hydroxy-2-oxo-1-[(2-thioxo-1,3-dihydroimidazol-4-yl)methyl]ethyl]-trimethyl-ammonium @ATOM 1 C1 -0.0342 0.6770 -0.1120 C.3 1 <0> -0.0621 2 N1 -0.8926 1.1390 0.9869 N.4 1 <0> -0.2453 3 C2 -1.0661 2.5948 0.8939 C.3 1 <0> -0.0647 4 C3 -2.2035 0.4827 0.8933 C.3 1 <0> -0.0503 5 C4 -0.2667 0.8016 2.2723 C.3 1 <0> -0.0165 6 H1 0.0275 -0.2480 2.2687 H 1 <0> 0.1370 7 C5 0.9702 1.6772 2.4827 C.3 1 <0> -0.0580 8 C6 2.0380 1.2840 1.4947 C.2 1 <0> -0.0061 9 C7 2.7649 0.1721 1.5302 C.2 1 <0> 0.0221 10 N2 3.6274 0.1915 0.4448 N.pl3 1 <0> -0.5619 11 H2 4.2741 -0.4950 0.2184 H 1 <0> 0.4533 12 C8 3.4138 1.3340 -0.2373 C.2 1 <0> 0.4729 13 S1 4.2372 1.8270 -1.6550 S.2 1 <0> -0.5952 14 N3 2.4399 2.0213 0.3914 N.pl3 1 <0> -0.5725 15 H3 2.0823 2.8809 0.1193 H 1 <0> 0.4459 16 C9 -1.2496 1.0439 3.3886 C.2 1 <0> 0.4635 17 O1 -2.1007 1.8933 3.2704 O.co2 1 <0> -0.6030 18 H4 0.3824 -0.2987 0.1379 H 1 <0> 0.1124 19 H5 0.7762 1.3899 -0.2643 H 1 <0> 0.1129 20 H6 -0.6242 0.5972 -1.0251 H 1 <0> 0.1170 21 H7 -1.6337 2.8364 -0.0047 H 1 <0> 0.1118 22 H8 -1.6046 2.9532 1.7712 H 1 <0> 0.1640 23 H9 -0.0887 3.0748 0.8463 H 1 <0> 0.0953 24 H10 -2.0803 -0.5936 1.0135 H 1 <0> 0.1107 25 H11 -2.8573 0.8634 1.6780 H 1 <0> 0.1448 26 H12 -2.6456 0.6913 -0.0809 H 1 <0> 0.1115 27 H13 0.7043 2.7236 2.3331 H 1 <0> 0.1061 28 H14 1.3449 1.5390 3.4969 H 1 <0> 0.1397 29 H15 2.6947 -0.6095 2.2722 H 1 <0> 0.2072 30 O2 -1.1795 0.3162 4.5143 O.co2 1 <0> -0.6924 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 24 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 16 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 14 1 21 8 9 2 22 9 10 1 23 9 29 1 24 10 11 1 25 10 12 1 26 12 13 2 27 12 14 1 28 14 15 1 29 16 17 2 30 16 30 1 @MOLECULE ZINC03831450 68 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3720 1.0238 -0.8102 C.3 1 <0> -0.1563 2 C2 -2.6369 -0.4750 -0.9671 C.3 1 <0> -0.1056 3 C3 -1.9036 -0.9957 -2.2048 C.3 1 <0> -0.0573 4 C4 -2.3706 -0.2201 -3.4382 C.3 1 <0> -0.1480 5 C5 -0.3965 -0.8046 -2.0228 C.3 1 <0> -0.1705 6 C6 -2.2057 -2.4606 -2.3885 C.2 1 <0> 0.4597 7 O1 -3.1729 -2.9496 -1.8543 O.2 1 <0> -0.4984 8 O2 -1.4003 -3.2222 -3.1454 O.3 1 <0> -0.3245 9 C7 -1.9551 -4.4295 -3.6714 C.3 1 <0> 0.1002 10 H1 -3.0050 -4.2615 -3.9113 H 1 <0> 0.0737 11 C8 -1.8571 -5.5242 -2.6110 C.3 1 <0> -0.1346 12 C9 -2.4304 -6.8208 -3.2003 C.3 1 <0> -0.0597 13 H2 -3.4595 -6.6580 -3.5205 H 1 <0> 0.0833 14 C10 -1.5798 -7.1986 -4.3859 C.2 1 <0> -0.1359 15 C11 -1.0215 -6.2713 -5.1415 C.2 1 <0> -0.0889 16 C12 -1.2163 -4.7994 -4.9346 C.3 1 <0> -0.0428 17 H3 -1.8047 -4.4315 -5.7751 H 1 <0> 0.0834 18 C13 0.1520 -4.1207 -5.0242 C.3 1 <0> -0.0596 19 H4 0.8242 -4.5537 -4.2835 H 1 <0> 0.0757 20 C14 0.7196 -4.3467 -6.4267 C.3 1 <0> -0.0618 21 H5 1.7599 -4.0219 -6.4455 H 1 <0> 0.0836 22 C15 0.6507 -5.7886 -6.8278 C.2 1 <0> -0.1389 23 C16 -0.1435 -6.6787 -6.2625 C.2 1 <0> -0.1227 24 C17 -0.0810 -3.5130 -7.4291 C.3 1 <0> -0.1589 25 C18 -0.0010 -2.6208 -4.7641 C.3 1 <0> -0.1269 26 C19 1.1812 -1.8726 -5.3835 C.3 1 <0> -0.1385 27 C20 1.1260 -0.4005 -4.9703 C.3 1 <0> 0.1041 28 H6 0.0862 -0.0836 -4.8905 H 1 <0> 0.0806 29 C21 1.8411 0.4526 -6.0215 C.3 1 <0> -0.1562 30 C22 1.8200 1.9207 -5.5840 C.3 1 <0> 0.1084 31 H7 0.7881 2.2588 -5.4897 H 1 <0> 0.0666 32 C23 2.5273 2.0444 -4.2284 C.3 1 <0> -0.2065 33 C24 1.9139 1.0383 -3.2793 C.2 1 <0> 0.4893 34 O3 1.5581 1.3653 -2.1718 O.2 1 <0> -0.4426 35 O4 1.7748 -0.2345 -3.7046 O.3 1 <0> -0.3591 36 O5 2.4986 2.7194 -6.5554 O.3 1 <0> -0.5558 37 C25 -2.3834 -7.9331 -2.1507 C.3 1 <0> -0.1425 38 H8 -1.3071 1.1894 -0.6468 H 1 <0> 0.0635 39 H9 -2.6861 1.5448 -1.7146 H 1 <0> 0.0580 40 H10 -2.9340 1.4048 0.0425 H 1 <0> 0.0585 41 H11 -2.2773 -1.0019 -0.0833 H 1 <0> 0.0675 42 H12 -3.7075 -0.6447 -1.0808 H 1 <0> 0.0725 43 H13 -2.2417 0.8485 -3.2658 H 1 <0> 0.0789 44 H14 -1.7798 -0.5225 -4.3028 H 1 <0> 0.0642 45 H15 -3.4231 -0.4337 -3.6247 H 1 <0> 0.0625 46 H16 -0.0638 -1.3572 -1.1441 H 1 <0> 0.0566 47 H17 0.1259 -1.1756 -2.9046 H 1 <0> 0.0913 48 H18 -0.1780 0.2549 -1.8899 H 1 <0> 0.0848 49 H19 -0.8135 -5.6761 -2.3354 H 1 <0> 0.0744 50 H20 -2.4315 -5.2354 -1.7309 H 1 <0> 0.0805 51 H21 -1.4248 -8.2414 -4.6200 H 1 <0> 0.1157 52 H22 1.2893 -6.1201 -7.6332 H 1 <0> 0.1066 53 H23 -0.1493 -7.7002 -6.6130 H 1 <0> 0.1185 54 H24 -0.0041 -2.4577 -7.1673 H 1 <0> 0.0742 55 H25 0.3176 -3.6687 -8.4315 H 1 <0> 0.0563 56 H26 -1.1270 -3.8186 -7.4025 H 1 <0> 0.0568 57 H27 -0.9297 -2.2672 -5.2120 H 1 <0> 0.0615 58 H28 -0.0235 -2.4388 -3.6897 H 1 <0> 0.1214 59 H29 2.1143 -2.3137 -5.0329 H 1 <0> 0.0842 60 H30 1.1296 -1.9473 -6.4697 H 1 <0> 0.1025 61 H31 2.8736 0.1175 -6.1208 H 1 <0> 0.0916 62 H32 1.3318 0.3513 -6.9798 H 1 <0> 0.0976 63 H33 3.5904 1.8358 -4.3482 H 1 <0> 0.1170 64 H34 2.3920 3.0515 -3.8340 H 1 <0> 0.1064 65 H35 2.5233 3.6622 -6.3415 H 1 <0> 0.3853 66 H36 -2.9746 -7.6394 -1.2834 H 1 <0> 0.0587 67 H37 -2.7916 -8.8504 -2.5750 H 1 <0> 0.0588 68 H38 -1.3505 -8.1018 -1.8461 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 6 1 11 4 43 1 12 4 44 1 13 4 45 1 14 5 46 1 15 5 47 1 16 5 48 1 17 6 7 2 18 6 8 1 19 8 9 1 20 9 10 1 21 9 16 1 22 9 11 1 23 11 12 1 24 11 49 1 25 11 50 1 26 12 13 1 27 12 14 1 28 12 37 1 29 14 15 2 30 14 51 1 31 15 23 1 32 15 16 1 33 16 17 1 34 16 18 1 35 18 19 1 36 18 20 1 37 18 25 1 38 20 21 1 39 20 22 1 40 20 24 1 41 22 23 2 42 22 52 1 43 23 53 1 44 24 54 1 45 24 55 1 46 24 56 1 47 25 26 1 48 25 57 1 49 25 58 1 50 26 27 1 51 26 59 1 52 26 60 1 53 27 28 1 54 27 35 1 55 27 29 1 56 29 30 1 57 29 61 1 58 29 62 1 59 30 31 1 60 30 32 1 61 30 36 1 62 32 33 1 63 32 63 1 64 32 64 1 65 33 34 2 66 33 35 1 67 36 65 1 68 37 66 1 69 37 67 1 70 37 68 1 @MOLECULE ZINC01577134 32 32 0 0 0 SMALL USER_CHARGES 5-cyclohexylpentanoic acid @ATOM 1 C1 -2.9042 1.5565 0.0381 C.3 1 <0> -0.1196 2 C2 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.1196 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1157 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0865 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1177 6 C6 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1204 7 C7 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1149 8 C8 2.1988 1.0094 1.1682 C.3 1 <0> -0.1203 9 C9 3.6341 1.5389 1.1573 C.3 1 <0> -0.0990 10 C10 4.4102 0.9329 2.3284 C.3 1 <0> -0.1581 11 C11 5.8240 1.4545 2.3177 C.2 1 <0> 0.4568 12 O1 6.1749 2.2313 1.4613 O.co2 1 <0> -0.6427 13 O2 6.6935 1.0562 3.2595 O.co2 1 <0> -0.7804 14 H1 -3.9362 1.1757 0.0459 H 1 <0> 0.0564 15 H2 -2.9192 2.6564 0.0441 H 1 <0> 0.0598 16 H3 -2.1732 -0.0368 -1.2268 H 1 <0> 0.0596 17 H4 -2.7201 1.4275 -2.1119 H 1 <0> 0.0573 18 H5 -0.2378 1.2380 -2.1365 H 1 <0> 0.0601 19 H6 -0.7676 2.6926 -1.2254 H 1 <0> 0.0606 20 H7 0.0022 -0.0141 0.0019 H 1 <0> 0.0672 21 H8 -0.1968 1.2148 2.1579 H 1 <0> 0.0668 22 H9 -0.7437 2.6791 1.2729 H 1 <0> 0.0603 23 H10 -2.6791 1.4045 2.1827 H 1 <0> 0.0581 24 H11 -2.1493 -0.0502 1.2718 H 1 <0> 0.0596 25 H12 1.9094 1.3362 -0.9489 H 1 <0> 0.0602 26 H13 1.4100 2.7111 0.0936 H 1 <0> 0.0602 27 H14 1.7121 1.2887 2.1143 H 1 <0> 0.0583 28 H15 2.2115 -0.0863 1.0719 H 1 <0> 0.0549 29 H16 4.1208 1.2596 0.2112 H 1 <0> 0.0581 30 H17 3.6215 2.6346 1.2536 H 1 <0> 0.0583 31 H18 3.9235 1.2122 3.2745 H 1 <0> 0.0610 32 H19 4.4229 -0.1628 2.2321 H 1 <0> 0.0610 @BOND 1 1 6 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 7 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 23 1 18 6 24 1 19 7 8 1 20 7 25 1 21 7 26 1 22 8 9 1 23 8 27 1 24 8 28 1 25 9 10 1 26 9 29 1 27 9 30 1 28 10 11 1 29 10 31 1 30 10 32 1 31 11 12 2 32 11 13 1 @MOLECULE ZINC05167145 58 61 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene @ATOM 1 C1 -0.9774 0.1149 2.9266 C.3 1 <0> -0.1991 2 C2 -0.2329 1.1267 2.0941 C.2 1 <0> 0.3615 3 O1 0.1256 2.1687 2.5881 O.2 1 <0> -0.4553 4 C3 0.0642 0.8382 0.6452 C.3 1 <0> -0.1263 5 H1 -0.7034 0.3415 0.2401 H 1 <0> 0.0905 6 C4 0.3601 2.1505 -0.1310 C.3 1 <0> -0.1161 7 C5 1.4881 1.8170 -1.1392 C.3 1 <0> -0.1133 8 C6 1.7434 0.3222 -0.9775 C.3 1 <0> -0.0782 9 H2 1.0718 -0.2355 -1.6303 H 1 <0> 0.0735 10 C7 1.3741 0.0537 0.5059 C.3 1 <0> -0.0494 11 C8 1.2613 -1.4501 0.6862 C.3 1 <0> -0.1058 12 C9 2.6578 -2.0407 0.4377 C.3 1 <0> -0.1203 13 C10 3.1847 -1.6860 -0.9497 C.3 1 <0> -0.0660 14 H3 2.5443 -2.1617 -1.6925 H 1 <0> 0.0681 15 C11 3.1676 -0.1706 -1.1950 C.3 1 <0> -0.0697 16 H4 3.8592 0.3285 -0.5163 H 1 <0> 0.0827 17 C12 3.5664 0.0801 -2.6552 C.3 1 <0> -0.0800 18 C13 4.9112 -0.5399 -2.9004 C.2 1 <0> -0.1614 19 C14 5.3579 -1.5567 -2.2237 C.2 1 <0> -0.0985 20 C15 4.5953 -2.2250 -1.1185 C.3 1 <0> -0.0159 21 C16 4.5519 -3.7350 -1.3706 C.3 1 <0> -0.1038 22 C17 5.9770 -4.2597 -1.5550 C.3 1 <0> -0.1194 23 C18 6.6079 -3.6155 -2.7905 C.3 1 <0> 0.1113 24 H5 5.9795 -3.8059 -3.6606 H 1 <0> 0.1010 25 C19 6.7318 -2.1047 -2.5709 C.3 1 <0> -0.1130 26 O2 7.9054 -4.1731 -3.0087 O.3 1 <0> -0.7779 27 S1 8.2790 -4.3159 -4.4772 S.o2 1 <0> 2.7720 28 O3 9.4857 -5.0651 -4.5183 O.2 1 <0> -1.0658 29 O4 7.1019 -4.7295 -5.1573 O.2 1 <0> -1.0921 30 C20 5.3588 -1.9816 0.1848 C.3 1 <0> -0.1496 31 C21 2.4432 0.6256 1.4391 C.3 1 <0> -0.1478 32 H6 -0.4608 -0.7410 2.9517 H 1 <0> 0.0841 33 H7 -1.0978 0.4966 3.9405 H 1 <0> 0.0795 34 H8 -1.9586 -0.0656 2.4875 H 1 <0> 0.0909 35 H9 -0.5323 2.4796 -0.6633 H 1 <0> 0.0637 36 H10 0.6923 2.9263 0.5589 H 1 <0> 0.0798 37 H11 2.3886 2.3822 -0.8991 H 1 <0> 0.0677 38 H12 1.1646 2.0372 -2.1565 H 1 <0> 0.0664 39 H13 0.9361 -1.6793 1.7010 H 1 <0> 0.0623 40 H14 0.5507 -1.8582 -0.0326 H 1 <0> 0.0670 41 H15 3.3461 -1.6531 1.1888 H 1 <0> 0.0748 42 H16 2.6064 -3.1255 0.5314 H 1 <0> 0.0640 43 H17 3.6213 1.1533 -2.8377 H 1 <0> 0.0686 44 H18 2.8318 -0.3663 -3.3255 H 1 <0> 0.0725 45 H19 5.5370 -0.1223 -3.6753 H 1 <0> 0.1089 46 H20 4.0885 -4.2327 -0.5187 H 1 <0> 0.0711 47 H21 3.9708 -3.9369 -2.2703 H 1 <0> 0.0674 48 H22 6.5708 -4.0138 -0.6746 H 1 <0> 0.0757 49 H23 5.9512 -5.3417 -1.6843 H 1 <0> 0.0708 50 H24 7.4232 -1.9084 -1.7514 H 1 <0> 0.0806 51 H25 7.0969 -1.6301 -3.4816 H 1 <0> 0.0947 52 H26 4.8558 -2.4979 1.0024 H 1 <0> 0.0606 53 H27 6.3758 -2.3612 0.0864 H 1 <0> 0.0619 54 H28 5.3888 -0.9123 0.3941 H 1 <0> 0.0536 55 H29 2.1485 0.4580 2.4751 H 1 <0> 0.0481 56 H30 3.3952 0.1307 1.2475 H 1 <0> 0.0718 57 H31 2.5474 1.6957 1.2596 H 1 <0> 0.0614 58 O5 8.6134 -2.9238 -4.9938 O.3 1 <0> -1.1036 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 35 1 12 6 36 1 13 7 8 1 14 7 37 1 15 7 38 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 31 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 43 1 34 17 44 1 35 18 19 2 36 18 45 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 30 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 23 26 1 50 25 50 1 51 25 51 1 52 26 27 1 53 27 28 2 54 27 29 2 55 27 58 1 56 30 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 @MOLECULE ZINC00057912 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0547 1.4502 -0.0395 C.3 1 <0> -0.1296 2 C2 -0.0245 -0.0546 -0.0284 C.2 1 <0> 0.0313 3 C3 -0.1203 -0.7567 -1.1871 C.2 1 <0> -0.2521 4 C4 -0.1931 -2.1647 -1.1503 C.2 1 <0> 0.5104 5 O1 -0.2788 -2.7820 -2.1967 O.2 1 <0> -0.4592 6 O2 -0.1699 -2.8418 0.0083 O.3 1 <0> -0.2702 7 C5 -0.0761 -2.2048 1.1952 C.ar 1 <0> 0.1673 8 C6 0.0059 -0.8003 1.2319 C.ar 1 <0> -0.1535 9 C7 0.1087 -0.1367 2.4594 C.ar 1 <0> -0.0391 10 C8 0.1345 -0.8560 3.6193 C.ar 1 <0> -0.1387 11 C9 0.0590 -2.2467 3.5890 C.ar 1 <0> 0.1450 12 C10 -0.0539 -2.9195 2.3832 C.ar 1 <0> -0.1445 13 O3 0.0863 -2.9481 4.7516 O.3 1 <0> -0.2946 14 C11 1.1737 -3.6910 5.0143 C.2 1 <0> 0.4603 15 O4 2.1317 -3.6407 4.2796 O.2 1 <0> -0.4881 16 C12 1.1991 -4.5876 6.2253 C.3 1 <0> -0.1435 17 H1 1.0985 1.7587 -0.0990 H 1 <0> 0.0935 18 H2 -0.4880 1.8363 -0.9024 H 1 <0> 0.0866 19 H3 -0.3890 1.8442 0.8748 H 1 <0> 0.0826 20 H4 -0.1411 -0.2381 -2.1342 H 1 <0> 0.1665 21 H5 0.1679 0.9413 2.4891 H 1 <0> 0.1518 22 H6 0.2142 -0.3436 4.5667 H 1 <0> 0.1471 23 H7 -0.1119 -3.9979 2.3679 H 1 <0> 0.1493 24 H8 0.8158 -5.5720 5.9567 H 1 <0> 0.1119 25 H9 2.2235 -4.6825 6.5856 H 1 <0> 0.1097 26 H10 0.5766 -4.1568 7.0094 H 1 <0> 0.0998 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 20 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 9 21 1 17 10 11 ar 18 10 22 1 19 11 12 ar 20 11 13 1 21 12 23 1 22 13 14 1 23 14 15 2 24 14 16 1 25 16 24 1 26 16 25 1 27 16 26 1 @MOLECULE ZINC00057908 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4600 0.0101 C.2 1 <0> 0.0007 2 C2 1.1707 2.1184 0.0023 C.2 1 <0> -0.2411 3 C3 2.3765 1.3882 -0.0132 C.2 1 <0> 0.5072 4 O1 3.4351 1.9907 -0.0201 O.2 1 <0> -0.4571 5 O2 2.3880 0.0463 -0.0199 O.3 1 <0> -0.2689 6 C4 1.2420 -0.6692 -0.0129 C.ar 1 <0> 0.1565 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1532 8 C6 -1.1889 -0.7400 0.0089 C.ar 1 <0> -0.0652 9 C7 -1.1392 -2.1173 0.0006 C.ar 1 <0> 0.0622 10 C8 0.0935 -2.7762 -0.0142 C.ar 1 <0> 0.1427 11 C9 1.2750 -2.0558 -0.0207 C.ar 1 <0> -0.1495 12 O3 0.1320 -4.1337 -0.0219 O.3 1 <0> -0.4790 13 O4 -2.2930 -2.8376 0.0072 O.3 1 <0> -0.4806 14 H1 -0.9519 2.0019 0.0263 H 1 <0> 0.1577 15 H2 1.1916 3.1982 0.0075 H 1 <0> 0.1680 16 H3 -2.1414 -0.2311 0.0211 H 1 <0> 0.1526 17 H4 2.2229 -2.5733 -0.0322 H 1 <0> 0.1562 18 H5 0.1350 -4.5221 -0.9075 H 1 <0> 0.3989 19 H6 -2.6349 -3.0408 -0.8742 H 1 <0> 0.3917 @BOND 1 1 7 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 16 1 14 9 10 ar 15 9 13 1 16 10 11 ar 17 10 12 1 18 11 17 1 19 12 18 1 20 13 19 1 @MOLECULE ZINC06500050 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 0.7026 4.0461 -1.4174 C.3 1 <0> -0.1521 2 C2 1.3518 3.6344 -0.0946 C.3 1 <0> -0.0474 3 C3 0.5287 4.1860 1.0713 C.3 1 <0> -0.1088 4 C4 0.4803 5.7127 0.9850 C.3 1 <0> -0.1533 5 C5 1.9021 6.2738 1.0535 C.3 1 <0> 0.1050 6 H1 2.3646 5.9779 1.9951 H 1 <0> 0.0518 7 C6 2.7237 5.7229 -0.1138 C.3 1 <0> -0.1093 8 C7 2.7734 4.1963 -0.0270 C.3 1 <0> -0.0710 9 H2 3.2357 3.9022 0.9153 H 1 <0> 0.0695 10 C8 3.5974 3.6456 -1.1925 C.3 1 <0> -0.1151 11 C9 3.6445 2.1185 -1.1093 C.3 1 <0> -0.1124 12 C10 2.2223 1.5609 -1.1844 C.3 1 <0> -0.0755 13 H3 1.7495 1.8453 -2.1244 H 1 <0> 0.0833 14 C11 1.4037 2.1087 -0.0050 C.3 1 <0> -0.0671 15 H4 1.9021 1.8381 0.9259 H 1 <0> 0.0646 16 C12 -0.0103 1.5383 0.0086 C.3 1 <0> -0.1211 17 C13 0.0055 0.0004 0.0026 C.3 1 <0> -0.0919 18 C14 0.7760 -0.4381 -1.2272 C.3 1 <0> -0.0571 19 C15 2.2404 0.0494 -1.0565 C.3 1 <0> -0.0792 20 H5 2.6331 -0.2552 -0.0864 H 1 <0> 0.0772 21 C16 2.9520 -0.7085 -2.1825 C.3 1 <0> -0.1147 22 C17 2.3130 -2.1222 -2.1082 C.3 1 <0> -0.1570 23 C18 0.9288 -1.9411 -1.4365 C.3 1 <0> 0.1100 24 H6 0.1391 -2.3138 -2.0888 H 1 <0> 0.0559 25 O1 0.8951 -2.6218 -0.1805 O.3 1 <0> -0.5608 26 C19 0.1622 0.1981 -2.4760 C.3 1 <0> -0.1503 27 O2 1.8559 7.6997 0.9726 O.3 1 <0> -0.5699 28 H7 -0.3097 3.6448 -1.4658 H 1 <0> 0.0556 29 H8 0.6657 5.1336 -1.4810 H 1 <0> 0.0594 30 H9 1.2893 3.6533 -2.2478 H 1 <0> 0.0607 31 H10 -0.4843 3.7864 1.0220 H 1 <0> 0.0695 32 H11 0.9901 3.8906 2.0136 H 1 <0> 0.0617 33 H12 -0.1056 6.1052 1.8161 H 1 <0> 0.0615 34 H13 0.0181 6.0082 0.0431 H 1 <0> 0.0737 35 H14 3.7366 6.1228 -0.0658 H 1 <0> 0.0669 36 H15 2.2607 6.0184 -1.0553 H 1 <0> 0.0728 37 H16 3.1382 3.9440 -2.1349 H 1 <0> 0.0660 38 H17 4.6110 4.0433 -1.1404 H 1 <0> 0.0614 39 H18 4.1027 1.8198 -0.1665 H 1 <0> 0.0604 40 H19 4.2326 1.7272 -1.9394 H 1 <0> 0.0624 41 H20 -0.5464 1.8929 -0.8717 H 1 <0> 0.0676 42 H21 -0.5266 1.8862 0.9034 H 1 <0> 0.0618 43 H22 0.5000 -0.3688 0.9011 H 1 <0> 0.0688 44 H23 -1.0146 -0.3807 -0.0435 H 1 <0> 0.0592 45 H24 4.0246 -0.7598 -1.9951 H 1 <0> 0.0650 46 H25 2.7526 -0.2454 -3.1489 H 1 <0> 0.0681 47 H26 2.9368 -2.7837 -1.5072 H 1 <0> 0.0718 48 H27 2.1914 -2.5310 -3.1113 H 1 <0> 0.0663 49 H28 0.9879 -3.5818 -0.2508 H 1 <0> 0.3751 50 H29 0.1223 1.2801 -2.3503 H 1 <0> 0.0736 51 H30 0.7734 -0.0445 -3.3452 H 1 <0> 0.0566 52 H31 -0.8466 -0.1881 -2.6220 H 1 <0> 0.0534 53 H32 1.3501 8.1178 1.6829 H 1 <0> 0.3773 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC03861798 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0813 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0936 3 H1 0.5964 -0.3661 -0.8369 H 1 <0> 0.1130 4 C3 -1.4382 -0.5547 -0.0901 C.3 1 <0> 0.0815 5 H2 -2.1649 0.2576 -0.0747 H 1 <0> 0.1090 6 C4 -1.5508 -1.4184 1.1923 C.3 1 <0> 0.0167 7 H3 -2.0663 -2.3565 0.9865 H 1 <0> 0.1081 8 C5 -0.0841 -1.6651 1.5333 C.2 1 <0> 0.4607 9 O1 0.4118 -2.6774 1.9683 O.2 1 <0> -0.4181 10 O2 0.5409 -0.4984 1.2401 O.3 1 <0> -0.3318 11 O3 -2.2052 -0.6974 2.2382 O.3 1 <0> -0.5289 12 O4 -1.6011 -1.3560 -1.2621 O.3 1 <0> -0.5423 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5639 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0750 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0660 16 H6 -2.2991 -1.1967 3.0610 H 1 <0> 0.3963 17 H7 -2.4887 -1.7253 -1.3659 H 1 <0> 0.3954 18 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3883 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 1 16 11 16 1 17 12 17 1 18 13 18 1 @MOLECULE ZINC38557647 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7157 -0.3210 -0.0693 C.3 1 <0> -0.1494 2 C2 -0.2219 0.0009 -0.1455 C.3 1 <0> -0.0864 3 H1 -0.0849 1.0812 -0.1916 H 1 <0> 0.0744 4 C3 0.3753 -0.6429 -1.3984 C.3 1 <0> -0.1260 5 C4 -0.2649 -0.0257 -2.6435 C.3 1 <0> -0.1237 6 C5 0.3323 -0.6695 -3.8964 C.3 1 <0> -0.1140 7 C6 -0.3078 -0.0523 -5.1414 C.3 1 <0> -0.0980 8 C7 0.3760 -0.6049 -6.3936 C.3 1 <0> -0.1488 9 C8 -1.7967 -0.4031 -5.1765 C.3 1 <0> -0.1493 10 C9 0.4824 -0.5500 1.0960 C.3 1 <0> -0.0806 11 H2 -0.0245 -0.2049 1.9972 H 1 <0> 0.0711 12 C10 0.4982 -2.0889 1.0552 C.3 1 <0> -0.1235 13 C11 1.9830 -2.5141 1.0172 C.3 1 <0> -0.1115 14 C12 2.7036 -1.2761 0.4474 C.3 1 <0> -0.0530 15 H3 2.5726 -1.2350 -0.6339 H 1 <0> 0.0858 16 C13 1.9637 -0.0955 1.1124 C.3 1 <0> -0.0457 17 C14 2.3801 0.0381 2.5778 C.3 1 <0> -0.1077 18 C15 3.8873 0.2464 2.7029 C.3 1 <0> -0.1161 19 C16 4.5982 -1.0258 2.2210 C.3 1 <0> -0.0896 20 C17 4.1616 -1.2882 0.7840 C.2 1 <0> -0.0846 21 C18 5.0633 -1.5152 -0.1710 C.2 1 <0> -0.1448 22 C19 6.4791 -1.6558 0.1770 C.2 1 <0> -0.1095 23 C20 7.4043 -1.7779 -0.7972 C.2 1 <0> -0.0883 24 C21 7.0202 -1.7679 -2.2633 C.3 1 <0> -0.1143 25 C22 7.7437 -2.9250 -2.9597 C.3 1 <0> 0.1082 26 H4 7.4123 -3.8704 -2.5303 H 1 <0> 0.0564 27 C23 9.2541 -2.7816 -2.7686 C.3 1 <0> -0.1114 28 C24 9.6093 -2.9591 -1.2889 C.3 1 <0> -0.0797 29 C25 8.8419 -1.9218 -0.4865 C.2 1 <0> -0.0921 30 C26 9.4317 -1.1803 0.4510 C.2 1 <0> -0.1786 31 O1 7.4388 -2.9045 -4.3557 O.3 1 <0> -0.5672 32 C27 2.1635 1.2057 0.3327 C.3 1 <0> -0.1426 33 H5 -2.1219 0.0590 0.8681 H 1 <0> 0.0512 34 H6 -2.2319 0.1495 -0.9062 H 1 <0> 0.0546 35 H7 -1.8576 -1.4007 -0.1156 H 1 <0> 0.0536 36 H8 1.4511 -0.4689 -1.4188 H 1 <0> 0.0738 37 H9 0.1810 -1.7154 -1.3836 H 1 <0> 0.0643 38 H10 -1.3407 -0.1998 -2.6231 H 1 <0> 0.0655 39 H11 -0.0705 1.0467 -2.6582 H 1 <0> 0.0580 40 H12 1.4081 -0.4955 -3.9167 H 1 <0> 0.0587 41 H13 0.1380 -1.7420 -3.8816 H 1 <0> 0.0598 42 H14 -0.1904 1.0309 -5.1113 H 1 <0> 0.0675 43 H15 0.2585 -1.6881 -6.4237 H 1 <0> 0.0534 44 H16 -0.0801 -0.1651 -7.2806 H 1 <0> 0.0534 45 H17 1.4366 -0.3550 -6.3686 H 1 <0> 0.0532 46 H18 -2.2838 -0.0095 -4.2844 H 1 <0> 0.0561 47 H19 -2.2527 0.0366 -6.0635 H 1 <0> 0.0519 48 H20 -1.9141 -1.4863 -5.2066 H 1 <0> 0.0530 49 H21 0.0173 -2.4910 1.9470 H 1 <0> 0.0600 50 H22 -0.0149 -2.4440 0.1615 H 1 <0> 0.0720 51 H23 2.3431 -2.7385 2.0213 H 1 <0> 0.0663 52 H24 2.1189 -3.3728 0.3597 H 1 <0> 0.0637 53 H25 1.8634 0.8897 3.0204 H 1 <0> 0.0604 54 H26 2.0985 -0.8682 3.1139 H 1 <0> 0.0638 55 H27 4.1924 1.0919 2.0864 H 1 <0> 0.0657 56 H28 4.1452 0.4375 3.7445 H 1 <0> 0.0640 57 H29 5.6782 -0.8824 2.2561 H 1 <0> 0.0723 58 H30 4.3151 -1.8693 2.8507 H 1 <0> 0.0719 59 H31 4.7500 -1.5955 -1.2015 H 1 <0> 0.1142 60 H32 6.7824 -1.6617 1.2135 H 1 <0> 0.1196 61 H33 5.9423 -1.8967 -2.3614 H 1 <0> 0.0767 62 H34 7.3201 -0.8223 -2.7150 H 1 <0> 0.0820 63 H35 9.7677 -3.5411 -3.3582 H 1 <0> 0.0743 64 H36 9.5691 -1.7923 -3.1006 H 1 <0> 0.0712 65 H37 9.3305 -3.9609 -0.9620 H 1 <0> 0.0771 66 H38 10.6800 -2.8111 -1.1480 H 1 <0> 0.0781 67 H39 8.8570 -0.4527 1.0049 H 1 <0> 0.1009 68 H40 10.4844 -1.3070 0.6567 H 1 <0> 0.1046 69 H41 6.4968 -2.9958 -4.5539 H 1 <0> 0.3783 70 H42 1.4894 1.9691 0.7211 H 1 <0> 0.0555 71 H43 3.1947 1.5410 0.4435 H 1 <0> 0.0545 72 H44 1.9487 1.0339 -0.7220 H 1 <0> 0.0651 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 20 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 57 1 48 19 58 1 49 20 21 2 50 21 22 1 51 21 59 1 52 22 23 2 53 22 60 1 54 23 29 1 55 23 24 1 56 24 25 1 57 24 61 1 58 24 62 1 59 25 26 1 60 25 27 1 61 25 31 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 29 1 66 28 65 1 67 28 66 1 68 29 30 2 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC06032260 43 47 0 0 0 SMALL USER_CHARGES trihydroxy-methyl-BLAHdione @ATOM 1 C1 4.7251 1.0301 -0.4040 C.3 1 <0> -0.1377 2 C2 3.5661 1.8298 0.1944 C.3 1 <0> 0.2722 3 C3 3.8326 2.0221 1.6826 C.3 1 <0> -0.1617 4 C4 2.8032 2.9788 2.2881 C.3 1 <0> -0.1326 5 C5 2.8011 4.2861 1.4865 C.3 1 <0> -0.1448 6 C6 2.4726 3.9450 0.0234 C.3 1 <0> 0.1370 7 H1 2.3876 4.8526 -0.5741 H 1 <0> 0.1330 8 O1 3.5119 3.0913 -0.4740 O.3 1 <0> -0.3648 9 C7 1.1725 3.1738 0.0118 C.ar 1 <0> -0.2111 10 C8 1.1867 1.7893 0.0003 C.ar 1 <0> 0.1849 11 C9 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1052 12 C10 -1.2235 1.7524 0.0174 C.ar 1 <0> -0.0678 13 C11 -1.2397 3.1616 0.0237 C.ar 1 <0> -0.1844 14 C12 -0.0321 3.8668 0.0185 C.ar 1 <0> 0.2120 15 O2 -0.0365 5.2229 0.0195 O.3 1 <0> -0.4687 16 C13 -2.5269 3.8786 0.0309 C.2 1 <0> 0.4331 17 O3 -2.5635 5.0715 0.2676 O.2 1 <0> -0.3970 18 C14 -3.7697 3.1384 -0.2504 C.ar 1 <0> -0.1594 19 C15 -3.7605 1.7289 -0.2449 C.ar 1 <0> -0.0877 20 C16 -4.9304 1.0302 -0.5061 C.ar 1 <0> -0.1042 21 C17 -6.1091 1.7231 -0.7741 C.ar 1 <0> 0.1495 22 C18 -6.1215 3.1083 -0.7822 C.ar 1 <0> -0.1560 23 C19 -4.9585 3.8229 -0.5216 C.ar 1 <0> 0.1807 24 O4 -4.9763 5.1787 -0.5308 O.3 1 <0> -0.4712 25 O5 -7.2519 1.0368 -1.0292 O.3 1 <0> -0.4883 26 C20 -2.5012 1.0068 0.0397 C.2 1 <0> 0.4407 27 O6 -2.5160 -0.1835 0.2839 O.2 1 <0> -0.4128 28 O7 2.3608 1.1082 -0.0289 O.3 1 <0> -0.3070 29 H2 4.5617 0.8985 -1.4736 H 1 <0> 0.0771 30 H3 5.6593 1.5680 -0.2425 H 1 <0> 0.0893 31 H4 4.7799 0.0539 0.0780 H 1 <0> 0.0860 32 H5 3.7701 1.0582 2.1878 H 1 <0> 0.0895 33 H6 4.8324 2.4341 1.8198 H 1 <0> 0.0950 34 H7 1.8136 2.5238 2.2458 H 1 <0> 0.0654 35 H8 3.0648 3.1866 3.3257 H 1 <0> 0.0807 36 H9 2.0451 4.9621 1.8860 H 1 <0> 0.0888 37 H10 3.7833 4.7553 1.5440 H 1 <0> 0.0850 38 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1567 39 H12 -0.0423 5.6168 -0.8636 H 1 <0> 0.3999 40 H13 -4.9274 -0.0498 -0.5021 H 1 <0> 0.1532 41 H14 -7.0403 3.6359 -0.9918 H 1 <0> 0.1515 42 H15 -4.7868 5.5688 -1.3951 H 1 <0> 0.3994 43 H16 -7.3887 0.8346 -1.9649 H 1 <0> 0.4017 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 28 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 9 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 10 28 1 24 11 12 ar 25 11 38 1 26 12 26 1 27 12 13 ar 28 13 14 ar 29 13 16 1 30 14 15 1 31 15 39 1 32 16 17 2 33 16 18 1 34 18 23 ar 35 18 19 ar 36 19 20 ar 37 19 26 1 38 20 21 ar 39 20 40 1 40 21 22 ar 41 21 25 1 42 22 23 ar 43 22 41 1 44 23 24 1 45 24 42 1 46 25 43 1 47 26 27 2 @MOLECULE ZINC03831424 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1193 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1074 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0095 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0164 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1775 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1696 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0121 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1312 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4378 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4551 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5936 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6842 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5073 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4277 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5861 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4581 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0294 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.3001 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0607 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0723 22 H2 -1.9142 -4.2372 1.8005 H 1 <0> 0.1119 23 C15 -1.3497 -5.8367 3.1286 C.3 1 <0> 0.0490 24 H3 -0.7988 -6.7758 3.0765 H 1 <0> 0.1208 25 C16 -2.7865 -6.1125 3.5762 C.3 1 <0> 0.0835 26 H4 -3.2402 -6.8461 2.9099 H 1 <0> 0.1219 27 C17 -2.7796 -6.6574 5.0058 C.3 1 <0> 0.0486 28 O3 -4.1085 -7.0241 5.3822 O.3 1 <0> -0.5649 29 O4 -3.5402 -4.8991 3.5326 O.3 1 <0> -0.5401 30 O5 -0.7172 -4.9649 4.0677 O.3 1 <0> -0.5478 31 O6 -1.9958 -6.0481 0.8094 O.3 1 <0> -0.5356 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0791 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0755 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0766 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1550 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1470 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0888 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0786 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0837 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1223 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1180 42 H15 -2.1326 -7.5331 5.0578 H 1 <0> 0.0564 43 H16 -2.4081 -5.8903 5.6853 H 1 <0> 0.0552 44 H17 -4.1796 -7.3786 6.2791 H 1 <0> 0.3826 45 H18 -3.1929 -4.1997 4.1029 H 1 <0> 0.3656 46 H19 -1.1550 -4.1082 4.1656 H 1 <0> 0.3753 47 H20 -1.5580 -6.9048 0.7115 H 1 <0> 0.3870 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC03831423 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1192 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1070 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0095 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0158 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1898 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1631 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0130 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1317 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4357 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4466 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5987 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6833 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5060 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4280 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5861 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4575 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0254 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.2976 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0640 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0673 22 H2 -1.8734 -5.7681 0.9885 H 1 <0> 0.1239 23 C15 -1.3467 -5.9479 3.0696 C.3 1 <0> 0.0479 24 H3 -0.9006 -6.9297 2.9114 H 1 <0> 0.1286 25 C16 -2.7792 -6.1150 3.5806 C.3 1 <0> 0.0838 26 H4 -3.3413 -6.7413 2.8879 H 1 <0> 0.1160 27 C17 -2.7546 -6.7755 4.9605 C.3 1 <0> 0.0483 28 O3 -4.0930 -7.0376 5.3870 O.3 1 <0> -0.5650 29 O4 -3.4030 -4.8330 3.6773 O.3 1 <0> -0.5251 30 O5 -0.5783 -5.2252 4.0337 O.3 1 <0> -0.5482 31 O6 -2.0520 -3.9373 1.9291 O.3 1 <0> -0.5240 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0787 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0753 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0767 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1545 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1412 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0898 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0778 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0836 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1289 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1118 42 H15 -2.2009 -7.7128 4.9048 H 1 <0> 0.0560 43 H16 -2.2699 -6.1090 5.6738 H 1 <0> 0.0547 44 H17 -4.1538 -7.4570 6.2562 H 1 <0> 0.3824 45 H18 -2.9552 -4.2219 4.2782 H 1 <0> 0.3610 46 H19 -0.9183 -4.3403 4.2243 H 1 <0> 0.3694 47 H20 -1.6526 -3.3583 2.5927 H 1 <0> 0.3608 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC03831422 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1193 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1073 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0093 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0166 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1773 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1695 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0122 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1312 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4383 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4554 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5930 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6841 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5074 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4276 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5860 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4581 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0294 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.3001 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0635 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0683 22 H2 -1.9142 -4.2372 1.8005 H 1 <0> 0.1177 23 C15 -1.3497 -5.8367 3.1286 C.3 1 <0> 0.0510 24 H3 -0.9483 -5.1375 3.8621 H 1 <0> 0.1138 25 C16 -2.7762 -6.2255 3.5220 C.3 1 <0> 0.0852 26 H4 -3.1776 -6.9248 2.7885 H 1 <0> 0.1155 27 C17 -2.7626 -6.8860 4.9020 C.3 1 <0> 0.0458 28 O3 -4.0751 -7.3536 5.2193 O.3 1 <0> -0.5644 29 O4 -3.5951 -5.0551 3.5621 O.3 1 <0> -0.5395 30 O5 -0.5308 -7.0072 3.0885 O.3 1 <0> -0.5470 31 O6 -1.9958 -6.0481 0.8094 O.3 1 <0> -0.5371 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0792 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0757 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0766 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1552 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1458 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0890 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0778 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0840 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1285 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1110 42 H15 -2.0690 -7.7268 4.8956 H 1 <0> 0.0645 43 H16 -2.4453 -6.1590 5.6496 H 1 <0> 0.0479 44 H17 -4.1412 -7.7845 6.0824 H 1 <0> 0.3823 45 H18 -3.2964 -4.3877 4.1949 H 1 <0> 0.3711 46 H19 -0.8295 -7.6746 2.4557 H 1 <0> 0.3835 47 H20 -1.5580 -6.9048 0.7115 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC08217338 53 52 0 0 0 SMALL USER_CHARGES (E)-octadec-9-enoic acid @ATOM 1 C1 5.5326 -6.8899 4.6390 C.3 1 <0> -0.1541 2 C2 5.4801 -5.9125 3.4631 C.3 1 <0> -0.1258 3 C3 4.1449 -5.1657 3.4798 C.3 1 <0> -0.1217 4 C4 4.0925 -4.1883 2.3039 C.3 1 <0> -0.1206 5 C5 2.7573 -3.4414 2.3206 C.3 1 <0> -0.1211 6 C6 2.7049 -2.4640 1.1447 C.3 1 <0> -0.1202 7 C7 1.3696 -1.7171 1.1615 C.3 1 <0> -0.1158 8 C8 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.0901 9 C9 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1663 10 C10 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1523 11 C11 -1.3309 2.0415 0.0195 C.3 1 <0> -0.0929 12 C12 -1.3664 3.0061 1.2065 C.3 1 <0> -0.1149 13 C13 -2.7017 3.7530 1.2169 C.3 1 <0> -0.1196 14 C14 -2.7372 4.7176 2.4040 C.3 1 <0> -0.1193 15 C15 -4.0725 5.4645 2.4144 C.3 1 <0> -0.1198 16 C16 -4.1081 6.4292 3.6014 C.3 1 <0> -0.0989 17 C17 -5.4433 7.1761 3.6118 C.3 1 <0> -0.1582 18 C18 -5.4783 8.1262 4.7811 C.2 1 <0> 0.4569 19 O1 -4.5324 8.1985 5.5293 O.co2 1 <0> -0.6425 20 H1 5.4364 -6.3385 5.5743 H 1 <0> 0.0536 21 H2 4.7149 -7.6056 4.5534 H 1 <0> 0.0531 22 H3 6.4838 -7.4220 4.6271 H 1 <0> 0.0526 23 H4 5.5763 -6.4640 2.5278 H 1 <0> 0.0597 24 H5 6.2979 -5.1969 3.5487 H 1 <0> 0.0602 25 H6 4.0488 -4.6143 4.4151 H 1 <0> 0.0612 26 H7 3.3272 -5.8813 3.3942 H 1 <0> 0.0605 27 H8 4.1887 -4.7397 1.3686 H 1 <0> 0.0598 28 H9 4.9102 -3.4727 2.3895 H 1 <0> 0.0604 29 H10 2.6611 -2.8900 3.2560 H 1 <0> 0.0615 30 H11 1.9396 -4.1570 2.2350 H 1 <0> 0.0606 31 H12 2.8010 -3.0154 0.2094 H 1 <0> 0.0601 32 H13 3.5226 -1.7484 1.2303 H 1 <0> 0.0606 33 H14 1.2735 -1.1657 2.0968 H 1 <0> 0.0629 34 H15 0.5519 -2.4327 1.0758 H 1 <0> 0.0615 35 H16 1.4134 -1.2911 -0.9498 H 1 <0> 0.0676 36 H17 2.1349 -0.0241 0.0711 H 1 <0> 0.0638 37 H18 -0.9258 -0.5567 0.0079 H 1 <0> 0.1064 38 H19 0.9122 1.8585 0.0033 H 1 <0> 0.1062 39 H20 -1.4404 2.6029 -0.9084 H 1 <0> 0.0697 40 H21 -2.1473 1.3249 0.1090 H 1 <0> 0.0641 41 H22 -1.2570 2.4446 2.1344 H 1 <0> 0.0613 42 H23 -0.5500 3.7227 1.1170 H 1 <0> 0.0615 43 H24 -2.8112 4.3145 0.2891 H 1 <0> 0.0596 44 H25 -3.5181 3.0364 1.3065 H 1 <0> 0.0592 45 H26 -2.6278 4.1562 3.3318 H 1 <0> 0.0598 46 H27 -1.9208 5.4342 2.3144 H 1 <0> 0.0599 47 H28 -4.1820 6.0260 1.4865 H 1 <0> 0.0555 48 H29 -4.8890 4.7480 2.5039 H 1 <0> 0.0554 49 H30 -3.9986 5.8677 4.5293 H 1 <0> 0.0584 50 H31 -3.2916 7.1457 3.5119 H 1 <0> 0.0584 51 H32 -5.5528 7.7375 2.6840 H 1 <0> 0.0612 52 H33 -6.2598 6.4595 3.7014 H 1 <0> 0.0612 53 O2 -6.5604 8.8921 4.9913 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 2 27 9 37 1 28 10 11 1 29 10 38 1 30 11 12 1 31 11 39 1 32 11 40 1 33 12 13 1 34 12 41 1 35 12 42 1 36 13 14 1 37 13 43 1 38 13 44 1 39 14 15 1 40 14 45 1 41 14 46 1 42 15 16 1 43 15 47 1 44 15 48 1 45 16 17 1 46 16 49 1 47 16 50 1 48 17 18 1 49 17 51 1 50 17 52 1 51 18 19 2 52 18 53 1 @MOLECULE ZINC00057733 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0212 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3019 3 C2 0.6264 -0.6189 1.0424 C.ar 1 <0> 0.0868 4 C3 1.1980 0.1360 2.0439 C.ar 1 <0> -0.1381 5 C4 1.8388 -0.5026 3.1124 C.ar 1 <0> -0.1284 6 C5 2.4549 0.2717 4.1917 C.2 1 <0> -0.0039 7 C6 3.0617 -0.4047 5.2017 C.2 1 <0> -0.2373 8 C7 3.0836 -1.8143 5.1875 C.2 1 <0> 0.5062 9 O2 3.6305 -2.4085 6.0993 O.2 1 <0> -0.4596 10 O3 2.5171 -2.5181 4.1953 O.3 1 <0> -0.2673 11 C8 1.8977 -1.9076 3.1615 C.ar 1 <0> 0.1289 12 C9 1.3179 -2.6530 2.1456 C.ar 1 <0> -0.1253 13 C10 0.6813 -2.0146 1.0957 C.ar 1 <0> 0.1402 14 O4 0.1105 -2.7497 0.1066 O.3 1 <0> -0.4771 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0586 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1066 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0590 18 H4 1.1522 1.2143 2.0045 H 1 <0> 0.1502 19 H5 2.4281 1.3514 4.1849 H 1 <0> 0.1556 20 H6 3.5262 0.1359 6.0131 H 1 <0> 0.1672 21 H7 1.3594 -3.7318 2.1762 H 1 <0> 0.1595 22 H8 0.7060 -2.9498 -0.6284 H 1 <0> 0.3987 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 11 ar 11 5 6 1 12 6 7 2 13 6 19 1 14 7 8 1 15 7 20 1 16 8 9 2 17 8 10 1 18 10 11 1 19 11 12 ar 20 12 13 ar 21 12 21 1 22 13 14 1 23 14 22 1 @MOLECULE ZINC00057731 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0329 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3275 3 C2 0.6046 -0.6059 -1.0536 C.ar 1 <0> 0.2161 4 C3 -0.1310 -0.9264 -2.2021 C.ar 1 <0> -0.1932 5 C4 -1.5591 -0.6198 -2.2867 C.2 1 <0> 0.0109 6 C5 -2.2215 -0.9533 -3.4257 C.2 1 <0> -0.2469 7 C6 -1.5287 -1.5768 -4.4824 C.2 1 <0> 0.5115 8 O2 -2.1351 -1.8696 -5.4973 O.2 1 <0> -0.4548 9 O3 -0.2186 -1.8563 -4.4008 O.3 1 <0> -0.2668 10 C7 0.5017 -1.5520 -3.2971 C.ar 1 <0> 0.1847 11 C8 1.8505 -1.8505 -3.2392 C.ar 1 <0> -0.1340 12 C9 2.5890 -1.5373 -2.1048 C.ar 1 <0> 0.1226 13 C10 1.9647 -0.9081 -1.0117 C.ar 1 <0> -0.1728 14 C11 3.0223 -0.7210 -0.0091 C.2 1 <0> -0.1911 15 C12 4.1408 -1.2198 -0.5498 C.2 1 <0> 0.0145 16 O4 3.8864 -1.7075 -1.7777 O.3 1 <0> -0.1851 17 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0548 18 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0531 19 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1053 20 H4 -2.0731 -0.1417 -1.4660 H 1 <0> 0.1565 21 H5 -3.2762 -0.7412 -3.5205 H 1 <0> 0.1684 22 H6 2.3319 -2.3294 -4.0790 H 1 <0> 0.1582 23 H7 2.9184 -0.2713 0.9673 H 1 <0> 0.1655 24 H8 5.1064 -1.2365 -0.0663 H 1 <0> 0.2170 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 10 ar 9 4 5 1 10 5 6 2 11 5 20 1 12 6 7 1 13 6 21 1 14 7 8 2 15 7 9 1 16 9 10 1 17 10 11 ar 18 11 12 ar 19 11 22 1 20 12 16 1 21 12 13 ar 22 13 14 1 23 14 15 2 24 14 23 1 25 15 16 1 26 15 24 1 @MOLECULE ZINC04228246 39 41 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate @ATOM 1 C1 3.8415 -0.2538 1.8783 C.ar 1 <0> 0.3314 2 N1 4.8878 0.5136 1.6318 N.ar 1 <0> -0.5793 3 C2 4.7819 1.5982 0.8712 C.ar 1 <0> 0.4400 4 C3 3.5218 1.9234 0.3405 C.ar 1 <0> -0.0628 5 C4 2.4398 1.0769 0.6345 C.ar 1 <0> 0.2974 6 N2 2.6442 0.0090 1.3990 N.ar 1 <0> -0.5196 7 N3 1.3519 1.6187 -0.0022 N.pl3 1 <0> -0.4667 8 C5 1.7724 2.7471 -0.6410 C.2 1 <0> 0.2901 9 N4 3.0458 2.9240 -0.4387 N.2 1 <0> -0.4625 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3108 11 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1213 12 C7 -0.7959 1.6143 1.2367 C.3 1 <0> 0.0342 13 H2 -0.5344 2.6511 1.4481 H 1 <0> 0.0902 14 C8 -2.2640 1.5012 0.7587 C.3 1 <0> 0.0473 15 H3 -2.8379 2.3703 1.0802 H 1 <0> 0.0955 16 C9 -2.1586 1.4594 -0.7782 C.3 1 <0> 0.0869 17 H4 -2.5423 0.5095 -1.1503 H 1 <0> 0.1059 18 O1 -0.7639 1.5903 -1.1170 O.3 1 <0> -0.3379 19 C10 -2.9551 2.6158 -1.3859 C.3 1 <0> 0.1365 20 O2 -2.9483 2.5021 -2.8104 O.3 1 <0> -0.7515 21 P1 -3.6920 3.5527 -3.7774 P.3 1 <0> 2.1877 22 O3 -5.1161 3.6584 -3.3888 O.2 1 <0> -1.0453 23 O4 -3.5879 3.0456 -5.3019 O.3 1 <0> -1.0825 24 S1 -4.2608 3.9678 -6.3085 S.o2 1 <0> 2.7736 25 O5 -4.2598 3.2810 -7.5525 O.2 1 <0> -1.0906 26 O6 -5.4556 4.4341 -5.6966 O.2 1 <0> -1.0532 27 O7 -2.8595 0.2996 1.2520 O.3 1 <0> -0.5376 28 O8 -0.5671 0.7891 2.3807 O.3 1 <0> -0.5315 29 N5 5.8837 2.3969 0.6199 N.pl3 1 <0> -0.7443 30 H5 3.9732 -1.1295 2.4965 H 1 <0> 0.2016 31 H6 1.1419 3.3983 -1.2281 H 1 <0> 0.2351 32 H7 -3.9824 2.5795 -1.0234 H 1 <0> 0.0768 33 H8 -2.5004 3.5627 -1.0948 H 1 <0> 0.0643 34 H9 -2.8978 0.2470 2.2168 H 1 <0> 0.3787 35 H10 -1.0360 1.0793 3.1751 H 1 <0> 0.3796 36 H11 6.0478 2.4379 -0.3657 H 1 <0> 0.3685 37 H12 6.7482 2.1619 0.9918 H 1 <0> 0.3685 38 O9 -2.9904 4.9956 -3.6428 O.3 1 <0> -1.0707 39 O10 -3.3582 5.1811 -6.4807 O.3 1 <0> -1.0863 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 38 1 34 23 24 1 35 24 25 2 36 24 26 2 37 24 39 1 38 27 34 1 39 28 35 1 40 29 36 1 41 29 37 1 @MOLECULE ZINC13525982 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1576 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0827 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0746 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1165 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1177 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> -0.1445 7 C6 -3.9845 -1.9424 -2.5749 C.3 1 <0> 0.1248 8 C7 -3.0947 -2.4424 -3.7148 C.3 1 <0> -0.1420 9 C8 -5.2701 -2.7708 -2.5306 C.3 1 <0> -0.1801 10 O1 -4.3105 -0.5683 -2.7928 O.3 1 <0> -0.5593 11 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0713 12 H2 0.2964 -0.5317 2.1468 H 1 <0> 0.0708 13 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1188 14 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1173 15 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0604 16 H3 2.9173 -0.8768 3.1168 H 1 <0> 0.0847 17 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0510 18 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1080 19 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1190 20 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0902 21 C17 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0783 22 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1450 23 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1084 24 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0897 25 C21 7.6338 -2.7091 0.2017 C.3 1 <0> -0.1141 26 C22 8.8077 -3.5170 0.7643 C.3 1 <0> 0.1083 27 H4 8.8135 -3.4386 1.8515 H 1 <0> 0.0565 28 C23 10.1244 -2.9734 0.2084 C.3 1 <0> -0.1114 29 C24 10.3642 -1.5550 0.7354 C.3 1 <0> -0.0796 30 C25 9.1839 -0.6891 0.3280 C.2 1 <0> -0.0916 31 C26 9.3504 0.5171 -0.2143 C.2 1 <0> -0.1793 32 O2 8.6645 -4.8881 0.3877 O.3 1 <0> -0.5674 33 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1528 34 H5 0.6390 1.5032 -0.1460 H 1 <0> 0.0644 35 H6 -0.8511 1.0844 -1.0249 H 1 <0> 0.0555 36 H7 -0.8703 1.2093 0.7506 H 1 <0> 0.0516 37 H8 -0.9603 -2.4481 0.2043 H 1 <0> 0.0611 38 H9 -1.8429 -1.0438 0.8502 H 1 <0> 0.0579 39 H10 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0704 40 H11 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0626 41 H12 -2.9908 -3.1336 -1.0800 H 1 <0> 0.0691 42 H13 -3.8734 -1.7292 -0.4341 H 1 <0> 0.0626 43 H14 -2.8460 -3.4905 -3.5486 H 1 <0> 0.0683 44 H15 -3.6254 -2.3405 -4.6614 H 1 <0> 0.0606 45 H16 -2.1789 -1.8522 -3.7464 H 1 <0> 0.0659 46 H17 -5.9039 -2.4146 -1.7185 H 1 <0> 0.0572 47 H18 -5.8008 -2.6690 -3.4772 H 1 <0> 0.0634 48 H19 -5.0214 -3.8190 -2.3644 H 1 <0> 0.0651 49 H20 -4.8739 -0.1843 -2.1071 H 1 <0> 0.3741 50 H21 0.8733 -2.7613 2.2496 H 1 <0> 0.0623 51 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0669 52 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0633 53 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0702 54 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0711 55 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0620 56 H27 3.7382 2.0409 0.4879 H 1 <0> 0.0683 57 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0620 58 H29 5.6665 1.4673 1.7871 H 1 <0> 0.0711 59 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0708 60 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1184 61 H32 7.0129 0.5328 1.3246 H 1 <0> 0.1185 62 H33 6.7000 -3.0682 0.6345 H 1 <0> 0.0766 63 H34 7.6012 -2.8152 -0.8826 H 1 <0> 0.0817 64 H35 10.9443 -3.6198 0.5217 H 1 <0> 0.0743 65 H36 10.0768 -2.9522 -0.8803 H 1 <0> 0.0712 66 H37 10.4503 -1.5766 1.8218 H 1 <0> 0.0770 67 H38 11.2795 -1.1521 0.3019 H 1 <0> 0.0780 68 H39 8.4899 1.1082 -0.4911 H 1 <0> 0.1008 69 H40 10.3458 0.9033 -0.3769 H 1 <0> 0.1044 70 H41 7.8522 -5.3018 0.7102 H 1 <0> 0.3784 71 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0619 72 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0617 73 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0538 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 49 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 52 1 35 14 53 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 33 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 56 1 46 19 57 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 2 51 22 23 1 52 22 60 1 53 23 24 2 54 23 61 1 55 24 30 1 56 24 25 1 57 25 26 1 58 25 62 1 59 25 63 1 60 26 27 1 61 26 28 1 62 26 32 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 66 1 68 29 67 1 69 30 31 2 70 31 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 @MOLECULE ZINC59206873 57 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1212 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1210 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1201 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1201 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1158 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1488 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> 0.0763 10 H1 3.9210 -6.1188 -5.1114 H 1 <0> 0.0970 11 C10 3.0599 -8.0907 -5.0066 C.3 1 <0> 0.0760 12 H2 2.0678 -8.5392 -4.9536 H 1 <0> 0.0975 13 C11 3.7761 -8.5842 -6.2654 C.3 1 <0> -0.1480 14 C12 3.7968 -10.1140 -6.2738 C.3 1 <0> -0.1159 15 C13 4.5129 -10.6074 -7.5326 C.3 1 <0> -0.1186 16 C14 4.5337 -12.1373 -7.5410 C.3 1 <0> -0.1188 17 C15 5.2498 -12.6307 -8.7998 C.3 1 <0> -0.1204 18 C16 5.2706 -14.1605 -8.8082 C.3 1 <0> -0.0935 19 C17 5.9867 -14.6539 -10.0670 C.3 1 <0> -0.1840 20 C18 6.0071 -16.1608 -10.0753 C.2 1 <0> 0.4873 21 O1 5.4963 -16.7824 -9.1593 O.co2 1 <0> -0.6999 22 O2 6.5346 -16.7582 -10.9980 O.co2 1 <0> -0.7101 23 O3 3.8141 -8.4650 -3.8519 O.3 1 <0> -0.5536 24 O4 2.1747 -6.1930 -6.2131 O.3 1 <0> -0.5541 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0532 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0528 28 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 29 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0601 30 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 31 H9 1.7408 -0.1202 -1.2645 H 1 <0> 0.0605 32 H10 1.2661 -2.3884 -0.3821 H 1 <0> 0.0604 33 H11 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0603 34 H12 0.9279 -2.1597 -3.4071 H 1 <0> 0.0606 35 H13 2.4777 -2.1435 -2.5317 H 1 <0> 0.0602 36 H14 2.0030 -4.4117 -1.6494 H 1 <0> 0.0601 37 H15 0.4533 -4.4279 -2.5247 H 1 <0> 0.0597 38 H16 1.6648 -4.1829 -4.6743 H 1 <0> 0.0665 39 H17 3.2146 -4.1667 -3.7990 H 1 <0> 0.0590 40 H18 2.7399 -6.4349 -2.9166 H 1 <0> 0.0788 41 H19 1.1901 -6.4511 -3.7919 H 1 <0> 0.0640 42 H20 3.2489 -8.2231 -7.1485 H 1 <0> 0.0780 43 H21 4.7986 -8.2069 -6.2731 H 1 <0> 0.0633 44 H22 4.3240 -10.4751 -5.3907 H 1 <0> 0.0664 45 H23 2.7742 -10.4913 -6.2661 H 1 <0> 0.0589 46 H24 3.9858 -10.2463 -8.4157 H 1 <0> 0.0581 47 H25 5.5355 -10.2301 -7.5403 H 1 <0> 0.0577 48 H26 5.0609 -12.4983 -6.6580 H 1 <0> 0.0597 49 H27 3.5111 -12.5145 -7.5333 H 1 <0> 0.0593 50 H28 4.7226 -12.2696 -9.6829 H 1 <0> 0.0536 51 H29 6.2724 -12.2534 -8.8076 H 1 <0> 0.0535 52 H30 5.7978 -14.5216 -7.9252 H 1 <0> 0.0571 53 H31 4.2480 -14.5378 -8.8005 H 1 <0> 0.0570 54 H32 5.4595 -14.2929 -10.9501 H 1 <0> 0.0540 55 H33 7.0093 -14.2766 -10.0748 H 1 <0> 0.0539 56 H34 4.7096 -8.1007 -3.8320 H 1 <0> 0.3743 57 H35 1.2792 -6.5573 -6.2330 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 11 1 28 9 24 1 29 11 12 1 30 11 13 1 31 11 23 1 32 13 14 1 33 13 42 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 16 1 39 15 46 1 40 15 47 1 41 16 17 1 42 16 48 1 43 16 49 1 44 17 18 1 45 17 50 1 46 17 51 1 47 18 19 1 48 18 52 1 49 18 53 1 50 19 20 1 51 19 54 1 52 19 55 1 53 20 21 2 54 20 22 1 55 23 56 1 56 24 57 1 @MOLECULE ZINC01531764 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1535 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1263 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1209 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1213 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1200 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1208 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1192 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1204 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1164 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1118 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.0551 12 C12 3.6862 -10.0973 -6.3339 C.2 1 <0> -0.2319 13 C13 2.7347 -10.7816 -7.0037 C.2 1 <0> 0.1094 14 C14 2.7551 -12.2675 -7.0123 C.2 1 <0> 0.3873 15 C15 3.8086 -12.9902 -6.2934 C.2 1 <0> -0.4723 16 C16 4.7600 -12.3059 -5.6237 C.2 1 <0> 0.2554 17 O1 5.7324 -12.9728 -4.9607 O.3 1 <0> -0.6381 18 C17 4.7428 -10.8199 -5.6197 C.2 1 <0> 0.3951 19 O2 5.6021 -10.2040 -5.0210 O.2 1 <0> -0.4361 20 O3 1.8984 -12.8834 -7.6148 O.2 1 <0> -0.5266 21 O4 1.7623 -10.1147 -7.6667 O.3 1 <0> -0.4602 22 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0530 23 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0528 24 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0522 25 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 26 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0600 27 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0601 28 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0603 29 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0605 30 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0602 31 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0597 32 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0600 33 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0605 34 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0599 35 H14 1.6648 -4.1829 -4.6743 H 1 <0> 0.0592 36 H15 3.2146 -4.1667 -3.7990 H 1 <0> 0.0600 37 H16 2.7399 -6.4349 -2.9166 H 1 <0> 0.0610 38 H17 1.1901 -6.4511 -3.7919 H 1 <0> 0.0597 39 H18 2.4017 -6.2062 -5.9415 H 1 <0> 0.0591 40 H19 3.9515 -6.1900 -5.0662 H 1 <0> 0.0604 41 H20 3.4768 -8.4582 -4.1838 H 1 <0> 0.0623 42 H21 1.9270 -8.4744 -5.0591 H 1 <0> 0.0596 43 H22 3.1386 -8.2294 -7.2087 H 1 <0> 0.0715 44 H23 4.6884 -8.2132 -6.3334 H 1 <0> 0.0697 45 H24 3.8232 -14.0700 -6.2994 H 1 <0> 0.1202 46 H25 1.1272 -10.6893 -8.1156 H 1 <0> 0.4016 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 43 1 33 11 44 1 34 11 12 1 35 12 18 1 36 12 13 2 37 13 21 1 38 13 14 1 39 14 20 2 40 14 15 1 41 15 16 2 42 15 45 1 43 16 17 1 44 16 18 1 45 18 19 2 46 21 46 1 @MOLECULE ZINC33983737 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1608 1.5760 0.0270 C.3 1 <0> -0.1503 2 C2 0.0930 0.0476 0.0325 C.3 1 <0> -0.0502 3 C3 -1.3313 -0.4015 0.2946 C.3 1 <0> -0.1043 4 C4 -1.7869 0.2648 1.6037 C.3 1 <0> -0.1166 5 C5 -0.8599 -0.0912 2.7612 C.3 1 <0> -0.0645 6 H1 -0.9271 -1.1629 2.9485 H 1 <0> 0.0703 7 C6 0.6003 0.2660 2.4475 C.3 1 <0> -0.0752 8 H2 0.6950 1.3403 2.2893 H 1 <0> 0.0890 9 C7 0.9751 -0.5131 1.1805 C.3 1 <0> -0.0791 10 H3 0.7937 -1.5796 1.3143 H 1 <0> 0.0772 11 C8 2.3862 -0.2601 0.6390 C.3 1 <0> -0.1130 12 C9 2.2590 -0.6521 -0.8585 C.3 1 <0> -0.1119 13 C10 0.7609 -0.5029 -1.2233 C.3 1 <0> -0.1030 14 H4 0.3368 -1.4731 -1.4823 H 1 <0> 0.0883 15 C11 0.5960 0.4627 -2.3685 C.2 1 <0> 0.5299 16 O1 1.4333 1.3174 -2.5664 O.2 1 <0> -0.5316 17 N1 -0.4821 0.3764 -3.1728 N.am 1 <0> -0.7259 18 C12 -0.6424 1.3151 -4.2861 C.3 1 <0> 0.1686 19 C13 0.5441 1.1794 -5.2425 C.3 1 <0> -0.1641 20 C14 -1.9393 1.0016 -5.0348 C.3 1 <0> -0.1566 21 C15 -0.6994 2.7446 -3.7437 C.3 1 <0> -0.1632 22 C16 1.4814 -0.1686 3.6207 C.3 1 <0> -0.1158 23 C17 1.0458 0.5802 4.8814 C.3 1 <0> -0.1286 24 C18 -0.4132 0.2656 5.1954 C.3 1 <0> 0.1525 25 H5 -0.7198 0.8467 6.0651 H 1 <0> 0.0731 26 C19 -1.2934 0.6581 4.0234 C.3 1 <0> -0.0482 27 C20 -2.7179 0.2696 4.3478 C.2 1 <0> -0.0828 28 C21 -2.9443 -0.8701 5.0010 C.2 1 <0> -0.1982 29 C22 -1.8001 -1.7200 5.3778 C.2 1 <0> 0.5507 30 O2 -1.9576 -2.9084 5.5826 O.2 1 <0> -0.5392 31 N2 -0.5768 -1.1565 5.4955 N.am 1 <0> -0.7213 32 C23 -1.1916 2.1665 3.7886 C.3 1 <0> -0.1446 33 H6 1.1952 1.8934 -0.1051 H 1 <0> 0.0664 34 H7 -0.4455 1.9637 -0.7917 H 1 <0> 0.0519 35 H8 -0.2190 1.9600 0.9738 H 1 <0> 0.0662 36 H9 -1.9763 -0.0868 -0.5257 H 1 <0> 0.0634 37 H10 -1.3649 -1.4859 0.3991 H 1 <0> 0.0655 38 H11 -1.7916 1.3466 1.4703 H 1 <0> 0.0726 39 H12 -2.7973 -0.0686 1.8406 H 1 <0> 0.0628 40 H13 2.6558 0.7911 0.7410 H 1 <0> 0.0714 41 H14 3.1130 -0.8965 1.1439 H 1 <0> 0.0666 42 H15 2.8621 0.0166 -1.4728 H 1 <0> 0.0840 43 H16 2.5785 -1.6841 -1.0036 H 1 <0> 0.0661 44 H17 -1.1518 -0.3073 -3.0146 H 1 <0> 0.3974 45 H18 0.5847 0.1610 -5.6289 H 1 <0> 0.0528 46 H19 0.4248 1.8778 -6.0708 H 1 <0> 0.0621 47 H20 1.4681 1.4028 -4.7091 H 1 <0> 0.0783 48 H21 -2.7846 1.0982 -4.3534 H 1 <0> 0.0613 49 H22 -2.0586 1.7000 -5.8631 H 1 <0> 0.0734 50 H23 -1.8987 -0.0168 -5.4212 H 1 <0> 0.0615 51 H24 0.2246 2.9679 -3.2103 H 1 <0> 0.0788 52 H25 -0.8187 3.4430 -4.5720 H 1 <0> 0.0616 53 H26 -1.5447 2.8412 -3.0623 H 1 <0> 0.0524 54 H27 1.3737 -1.2417 3.7791 H 1 <0> 0.0641 55 H28 2.5230 0.0649 3.4000 H 1 <0> 0.0704 56 H29 1.6709 0.2722 5.7195 H 1 <0> 0.0726 57 H30 1.1587 1.6527 4.7225 H 1 <0> 0.0850 58 H31 -3.5399 0.9060 4.0549 H 1 <0> 0.1314 59 H32 -3.9522 -1.1666 5.2512 H 1 <0> 0.1441 60 H33 0.1849 -1.6856 5.7799 H 1 <0> 0.4040 61 H34 -1.8402 2.4498 2.9596 H 1 <0> 0.0680 62 H35 -1.5011 2.6962 4.6895 H 1 <0> 0.0621 63 H36 -0.1609 2.4282 3.5492 H 1 <0> 0.0704 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 26 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 22 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 40 1 24 11 41 1 25 12 13 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 am 32 17 18 1 33 17 44 1 34 18 19 1 35 18 20 1 36 18 21 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 48 1 41 20 49 1 42 20 50 1 43 21 51 1 44 21 52 1 45 21 53 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 24 1 50 23 56 1 51 23 57 1 52 24 25 1 53 24 31 1 54 24 26 1 55 26 27 1 56 26 32 1 57 27 28 2 58 27 58 1 59 28 29 1 60 28 59 1 61 29 30 2 62 29 31 am 63 31 60 1 64 32 61 1 65 32 62 1 66 32 63 1 @MOLECULE ZINC00057677 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0921 2 C2 1.1683 2.0941 0.0021 C.ar 1 <0> -0.1234 3 C3 2.3774 1.4305 -0.0134 C.ar 1 <0> -0.0785 4 C4 2.4038 0.0341 -0.0212 C.ar 1 <0> -0.0764 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0793 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1210 7 C7 3.6944 -0.6832 -0.0384 C.2 1 <0> 0.2144 8 C8 3.6862 -2.0436 -0.0512 C.2 1 <0> -0.3185 9 C9 4.9127 -2.7476 -0.0682 C.2 1 <0> 0.4222 10 O1 4.9438 -3.9670 -0.0805 O.2 1 <0> -0.4662 11 C10 6.1541 -1.9480 -0.0711 C.ar 1 <0> -0.2055 12 C11 7.4074 -2.5573 -0.0879 C.ar 1 <0> -0.0577 13 C12 8.5460 -1.7734 -0.0906 C.ar 1 <0> 0.0810 14 C13 8.4398 -0.3857 -0.0760 C.ar 1 <0> -0.0822 15 C14 7.2039 0.2236 -0.0594 C.ar 1 <0> -0.1209 16 C15 6.0483 -0.5484 -0.0570 C.ar 1 <0> 0.1376 17 O2 4.8294 0.0318 -0.0463 O.3 1 <0> -0.2187 18 O3 9.7727 -2.3593 -0.1069 O.3 1 <0> -0.4912 19 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1309 20 H2 1.1464 3.1738 0.0082 H 1 <0> 0.1326 21 H3 3.3015 1.9894 -0.0200 H 1 <0> 0.1351 22 H4 1.2172 -1.7605 -0.0194 H 1 <0> 0.1363 23 H5 -0.9265 -0.5555 0.0079 H 1 <0> 0.1347 24 H6 2.7500 -2.5819 -0.0481 H 1 <0> 0.1635 25 H7 7.4886 -3.6342 -0.0985 H 1 <0> 0.1496 26 H8 9.3344 0.2193 -0.0774 H 1 <0> 0.1489 27 H9 7.1333 1.3013 -0.0478 H 1 <0> 0.1501 28 H10 10.1198 -2.5205 -0.9950 H 1 <0> 0.3947 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 24 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 25 1 23 13 14 ar 24 13 18 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 @MOLECULE ZINC03831417 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1485 -1.7850 -1.9289 C.3 1 <0> -0.1250 2 C2 -1.0330 -1.6014 -0.9324 C.2 1 <0> -0.1093 3 C3 -1.1183 -0.5958 -0.0797 C.2 1 <0> -0.0965 4 C4 -0.0766 -0.2923 0.9576 C.3 1 <0> -0.0177 5 C5 0.8292 -1.5077 1.1655 C.3 1 <0> -0.1104 6 C6 1.3102 -1.9973 -0.2059 C.3 1 <0> -0.1227 7 C7 0.1091 -2.5751 -0.9608 C.3 1 <0> -0.0820 8 C8 0.7681 0.8967 0.4953 C.3 1 <0> -0.1390 9 C9 -0.7636 0.0602 2.2784 C.3 1 <0> -0.1384 10 C10 -2.2934 0.2705 -0.1507 C.2 1 <0> -0.0928 11 C11 -3.5351 -0.2588 -0.0183 C.2 1 <0> -0.1241 12 C12 -4.6628 0.5865 0.0038 C.2 1 <0> -0.0755 13 C13 -5.9076 0.0559 0.1365 C.2 1 <0> -0.1290 14 C14 -7.0352 0.9011 0.1587 C.2 1 <0> -0.1169 15 C15 -8.2770 0.3718 0.2910 C.2 1 <0> -0.1135 16 C16 -9.4464 1.2483 0.3140 C.2 1 <0> -0.0891 17 C17 -10.6690 0.7272 0.4443 C.2 1 <0> -0.1492 18 C18 -11.8747 1.6309 0.4680 C.3 1 <0> 0.1001 19 O1 -12.8940 1.0874 -0.3732 O.3 1 <0> -0.5708 20 C19 -9.2724 2.7402 0.1907 C.3 1 <0> -0.1273 21 C20 -4.4888 2.0783 -0.1195 C.3 1 <0> -0.1277 22 H1 -1.8934 -2.5924 -2.6152 H 1 <0> 0.0569 23 H2 -3.0695 -2.0337 -1.4016 H 1 <0> 0.0702 24 H3 -2.2894 -0.8616 -2.4907 H 1 <0> 0.0655 25 H4 1.6875 -1.2247 1.7749 H 1 <0> 0.0663 26 H5 0.2698 -2.3006 1.6618 H 1 <0> 0.0644 27 H6 1.7321 -1.1625 -0.7655 H 1 <0> 0.0677 28 H7 2.0654 -2.7721 -0.0739 H 1 <0> 0.0653 29 H8 -0.2009 -3.5095 -0.4930 H 1 <0> 0.0743 30 H9 0.3937 -2.7681 -1.9952 H 1 <0> 0.0715 31 H10 0.1262 1.7669 0.3581 H 1 <0> 0.0543 32 H11 1.5253 1.1187 1.2473 H 1 <0> 0.0572 33 H12 1.2546 0.6516 -0.4488 H 1 <0> 0.0574 34 H13 -1.3014 -0.8111 2.6521 H 1 <0> 0.0544 35 H14 -0.0134 0.3646 3.0082 H 1 <0> 0.0558 36 H15 -1.4654 0.8782 2.1160 H 1 <0> 0.0573 37 H16 -2.1729 1.3321 -0.3085 H 1 <0> 0.1190 38 H17 -3.6598 -1.3279 0.0701 H 1 <0> 0.1171 39 H18 -6.0322 -1.0132 0.2249 H 1 <0> 0.1139 40 H19 -6.9106 1.9702 0.0703 H 1 <0> 0.1209 41 H20 -8.4016 -0.6973 0.3794 H 1 <0> 0.1173 42 H21 -10.7937 -0.3419 0.5327 H 1 <0> 0.1185 43 H22 -12.2496 1.7098 1.4885 H 1 <0> 0.0565 44 H23 -11.5944 2.6202 0.1064 H 1 <0> 0.0579 45 H24 -13.7014 1.6185 -0.4062 H 1 <0> 0.3818 46 H25 -9.3072 3.0243 -0.8611 H 1 <0> 0.0719 47 H26 -10.0736 3.2452 0.7301 H 1 <0> 0.0681 48 H27 -8.3106 3.0300 0.6137 H 1 <0> 0.0684 49 H28 -4.5236 2.3624 -1.1713 H 1 <0> 0.0710 50 H29 -5.2901 2.5834 0.4200 H 1 <0> 0.0685 51 H30 -3.5270 2.3681 0.3035 H 1 <0> 0.0672 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 1 43 18 43 1 44 18 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 21 51 1 @MOLECULE ZINC00057675 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3801 0.0099 C.ar 1 <0> -0.0991 2 C2 1.0217 1.8117 0.8167 C.ar 1 <0> -0.1246 3 C3 2.2298 1.1464 0.8067 C.ar 1 <0> -0.0846 4 C4 2.4041 0.0343 -0.0208 C.ar 1 <0> -0.0541 5 C5 1.3516 -0.3957 -0.8327 C.ar 1 <0> -0.0654 6 C6 0.1490 0.2793 -0.8122 C.ar 1 <0> -0.1234 7 C7 3.6938 -0.6825 -0.0374 C.2 1 <0> 0.1424 8 C8 3.6897 -2.0424 0.0539 C.2 1 <0> -0.0540 9 C9 4.9218 -2.7458 0.0392 C.2 1 <0> 0.3989 10 O1 4.9585 -3.9627 0.1185 O.2 1 <0> -0.4651 11 C10 6.1567 -1.9471 -0.0763 C.ar 1 <0> -0.2258 12 C11 7.4123 -2.5536 -0.0992 C.ar 1 <0> -0.0262 13 C12 8.5421 -1.7734 -0.2087 C.ar 1 <0> -0.1509 14 C13 8.4336 -0.3928 -0.2952 C.ar 1 <0> -0.0497 15 C14 7.1985 0.2187 -0.2737 C.ar 1 <0> -0.1425 16 C15 6.0456 -0.5500 -0.1643 C.ar 1 <0> 0.1501 17 O2 4.8277 0.0295 -0.1475 O.3 1 <0> -0.2010 18 O3 2.5143 -2.7195 0.1587 O.3 1 <0> -0.4505 19 H1 -0.9617 1.9023 0.0251 H 1 <0> 0.1277 20 H2 0.8857 2.6718 1.4556 H 1 <0> 0.1297 21 H3 3.0393 1.4845 1.4366 H 1 <0> 0.1284 22 H4 1.4795 -1.2545 -1.4750 H 1 <0> 0.1312 23 H5 -0.6656 -0.0522 -1.4390 H 1 <0> 0.1306 24 H6 7.4982 -3.6281 -0.0312 H 1 <0> 0.1433 25 H7 9.5168 -2.2383 -0.2268 H 1 <0> 0.1388 26 H8 9.3263 0.2091 -0.3800 H 1 <0> 0.1435 27 H9 7.1266 1.2942 -0.3414 H 1 <0> 0.1463 28 H10 2.6171 -3.6792 0.2178 H 1 <0> 0.4060 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 18 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 @MOLECULE ZINC00057674 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0927 2 C2 1.1683 2.0941 0.0021 C.ar 1 <0> -0.1234 3 C3 2.3774 1.4305 -0.0134 C.ar 1 <0> -0.0788 4 C4 2.4038 0.0341 -0.0211 C.ar 1 <0> -0.0759 5 C5 1.2040 -0.6806 -0.0130 C.ar 1 <0> -0.0797 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1211 7 C7 3.6944 -0.6832 -0.0382 C.2 1 <0> 0.2130 8 C8 3.6862 -2.0434 -0.0509 C.2 1 <0> -0.3188 9 C9 4.9130 -2.7475 -0.0679 C.2 1 <0> 0.4216 10 O1 4.9443 -3.9668 -0.0801 O.2 1 <0> -0.4694 11 C10 6.1541 -1.9476 -0.0708 C.ar 1 <0> -0.2229 12 C11 7.4082 -2.5556 -0.0877 C.ar 1 <0> -0.0309 13 C12 8.5427 -1.7738 -0.0903 C.ar 1 <0> -0.1474 14 C13 8.4391 -0.3905 -0.0763 C.ar 1 <0> -0.0567 15 C14 7.2043 0.2225 -0.0592 C.ar 1 <0> -0.1399 16 C15 6.0479 -0.5480 -0.0567 C.ar 1 <0> 0.1453 17 O2 4.8296 0.0320 -0.0461 O.3 1 <0> -0.2207 18 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1308 19 H2 1.1464 3.1738 0.0081 H 1 <0> 0.1325 20 H3 3.3015 1.9894 -0.0199 H 1 <0> 0.1349 21 H4 1.2172 -1.7605 -0.0192 H 1 <0> 0.1361 22 H5 -0.9265 -0.5555 0.0082 H 1 <0> 0.1346 23 H6 2.7500 -2.5817 -0.0478 H 1 <0> 0.1622 24 H7 7.4901 -3.6324 -0.0982 H 1 <0> 0.1431 25 H8 9.5169 -2.2399 -0.1029 H 1 <0> 0.1378 26 H9 9.3351 0.2126 -0.0785 H 1 <0> 0.1423 27 H10 7.1359 1.3003 -0.0477 H 1 <0> 0.1443 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 23 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 17 1 @MOLECULE ZINC00388659 40 42 0 0 0 SMALL USER_CHARGES 3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0983 2 C2 -1.2198 1.7503 0.0174 C.ar 1 <0> -0.1241 3 C3 -1.2418 3.1325 0.0307 C.ar 1 <0> -0.0693 4 C4 -0.0572 3.8436 0.0232 C.ar 1 <0> -0.1472 5 C5 1.1549 3.1694 0.0081 C.ar 1 <0> 0.1102 6 C6 1.1744 1.7821 0.0004 C.ar 1 <0> -0.1476 7 O1 2.3214 3.8666 0.0002 O.3 1 <0> -0.4993 8 C7 -2.5591 3.8643 0.0477 C.3 1 <0> -0.0803 9 C8 -3.0190 4.1202 -1.3889 C.3 1 <0> -0.1138 10 H1 -3.0013 3.1984 -1.9704 H 1 <0> 0.1105 11 C9 -2.1554 5.2145 -2.0568 C.3 1 <0> 0.0522 12 O2 -2.8647 6.4579 -1.7785 O.3 1 <0> -0.3442 13 C10 -4.1822 6.2237 -1.6979 C.2 1 <0> 0.4804 14 O3 -5.0457 7.0579 -1.8332 O.2 1 <0> -0.4368 15 C11 -4.4260 4.7579 -1.4110 C.3 1 <0> -0.1448 16 H2 -5.0320 4.3126 -2.2001 H 1 <0> 0.1202 17 C12 -5.1104 4.5852 -0.0536 C.3 1 <0> -0.0633 18 C13 -6.5232 5.1034 -0.1338 C.ar 1 <0> -0.0794 19 C14 -6.7916 6.4267 0.1650 C.ar 1 <0> -0.0957 20 C15 -8.0859 6.9063 0.0878 C.ar 1 <0> -0.1002 21 C16 -9.1162 6.0617 -0.2782 C.ar 1 <0> -0.1434 22 C17 -8.8503 4.7326 -0.5732 C.ar 1 <0> 0.1006 23 C18 -7.5497 4.2549 -0.5001 C.ar 1 <0> -0.1391 24 O4 -9.8620 3.8999 -0.9338 O.3 1 <0> -0.4999 25 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1284 26 H4 -2.1468 1.1963 0.0184 H 1 <0> 0.1264 27 H5 -0.0750 4.9235 0.0289 H 1 <0> 0.1300 28 H6 2.1169 1.2549 -0.0111 H 1 <0> 0.1289 29 H7 2.6503 4.0731 -0.8854 H 1 <0> 0.3925 30 H8 -3.3039 3.2599 0.5654 H 1 <0> 0.0920 31 H9 -2.4395 4.8158 0.5659 H 1 <0> 0.0822 32 H10 -1.1597 5.2368 -1.6138 H 1 <0> 0.1142 33 H11 -2.0910 5.0453 -3.1317 H 1 <0> 0.0890 34 H12 -5.1256 3.5286 0.2138 H 1 <0> 0.0936 35 H13 -4.5609 5.1438 0.7041 H 1 <0> 0.0836 36 H14 -5.9882 7.0875 0.4552 H 1 <0> 0.1207 37 H15 -8.2924 7.9412 0.3176 H 1 <0> 0.1268 38 H16 -10.1277 6.4359 -0.3347 H 1 <0> 0.1274 39 H17 -7.3402 3.2205 -0.7290 H 1 <0> 0.1269 40 H18 -10.2810 3.4451 -0.1904 H 1 <0> 0.3898 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 15 1 19 9 11 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 13 1 24 13 14 2 25 13 15 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 34 1 30 17 35 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 36 1 35 20 21 ar 36 20 37 1 37 21 22 ar 38 21 38 1 39 22 23 ar 40 22 24 1 41 23 39 1 42 24 40 1 @MOLECULE ZINC00388657 40 42 0 0 0 SMALL USER_CHARGES 3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one @ATOM 1 C1 -1.4439 7.3036 -1.1923 C.ar 1 <0> -0.0976 2 C2 -1.0447 5.9855 -1.3176 C.ar 1 <0> -0.1302 3 C3 0.2868 5.6466 -1.1646 C.ar 1 <0> -0.0695 4 C4 1.2239 6.6261 -0.8972 C.ar 1 <0> -0.1410 5 C5 0.8268 7.9497 -0.7767 C.ar 1 <0> 0.1092 6 C6 -0.5110 8.2865 -0.9250 C.ar 1 <0> -0.1473 7 O1 1.7466 8.9149 -0.5133 O.3 1 <0> -0.5000 8 C7 0.7175 4.2084 -1.2957 C.3 1 <0> -0.0792 9 C8 0.6584 3.5313 0.0751 C.3 1 <0> -0.1143 10 H1 1.1980 4.1172 0.8191 H 1 <0> 0.1097 11 C9 -0.8045 3.2956 0.5151 C.3 1 <0> 0.0523 12 O2 -1.1216 1.9598 0.0175 O.3 1 <0> -0.3446 13 C10 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4798 14 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4363 15 C11 1.2119 2.0908 0.0017 C.3 1 <0> -0.1448 16 H2 1.8374 1.8801 0.8692 H 1 <0> 0.1199 17 C12 2.0079 1.8888 -1.2892 C.3 1 <0> -0.0633 18 C13 2.5761 0.4933 -1.3159 C.ar 1 <0> -0.0794 19 C14 1.8467 -0.5390 -1.8770 C.ar 1 <0> -0.0945 20 C15 2.3655 -1.8201 -1.9037 C.ar 1 <0> -0.1002 21 C16 3.6146 -2.0722 -1.3697 C.ar 1 <0> -0.1432 22 C17 4.3480 -1.0385 -0.8059 C.ar 1 <0> 0.1007 23 C18 3.8272 0.2474 -0.7849 C.ar 1 <0> -0.1390 24 O4 5.5770 -1.2838 -0.2804 O.3 1 <0> -0.4998 25 H3 -2.4852 7.5653 -1.3082 H 1 <0> 0.1289 26 H4 -1.7749 5.2190 -1.5313 H 1 <0> 0.1271 27 H5 2.2646 6.3613 -0.7818 H 1 <0> 0.1292 28 H6 -0.8227 9.3163 -0.8313 H 1 <0> 0.1289 29 H7 2.1385 9.3109 -1.3036 H 1 <0> 0.3926 30 H8 1.7377 4.1679 -1.6772 H 1 <0> 0.0904 31 H9 0.0508 3.6909 -1.9856 H 1 <0> 0.0833 32 H10 -0.8855 3.3304 1.6016 H 1 <0> 0.0898 33 H11 -1.4629 4.0352 0.0596 H 1 <0> 0.1154 34 H12 1.3506 2.0299 -2.1472 H 1 <0> 0.0841 35 H13 2.8213 2.6131 -1.3316 H 1 <0> 0.0928 36 H14 0.8703 -0.3439 -2.2953 H 1 <0> 0.1198 37 H15 1.7941 -2.6245 -2.3428 H 1 <0> 0.1266 38 H16 4.0195 -3.0732 -1.3909 H 1 <0> 0.1273 39 H17 4.3983 1.0548 -0.3509 H 1 <0> 0.1267 40 H18 6.3017 -1.1883 -0.9135 H 1 <0> 0.3896 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 15 1 19 9 11 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 13 1 24 13 14 2 25 13 15 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 34 1 30 17 35 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 36 1 35 20 21 ar 36 20 37 1 37 21 22 ar 38 21 38 1 39 22 23 ar 40 22 24 1 41 23 39 1 42 24 40 1 @MOLECULE ZINC12496087 57 57 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 2.9465 -1.6416 -5.4366 C.3 1 <0> -0.2093 2 C2 2.6570 -1.6394 -3.9150 C.3 1 <0> 0.1145 3 H1 1.7556 -2.2097 -3.6911 H 1 <0> 0.0754 4 C3 2.4433 -0.1328 -3.6209 C.3 1 <0> -0.0497 5 H2 3.4011 0.3742 -3.5039 H 1 <0> 0.0985 6 C4 1.7039 0.3872 -4.8712 C.3 1 <0> -0.1244 7 H3 0.7209 0.4147 -4.6897 H 1 <0> 0.1007 8 C5 2.0231 -0.5755 -5.9991 C.2 1 <0> 0.3751 9 O1 1.6196 -0.5052 -7.1352 O.2 1 <0> -0.4303 10 C6 2.1962 1.7924 -5.2232 C.3 1 <0> -0.0837 11 C7 1.3825 2.3375 -6.3685 C.2 1 <0> -0.1868 12 C8 0.8105 3.5115 -6.2653 C.2 1 <0> -0.1318 13 C9 1.1007 4.3890 -5.0750 C.3 1 <0> -0.1045 14 C10 1.5627 5.7657 -5.5570 C.3 1 <0> -0.0920 15 C11 1.8574 6.6567 -4.3486 C.3 1 <0> -0.1574 16 C12 2.3125 8.0126 -4.8233 C.2 1 <0> 0.4572 17 O2 2.3928 8.2428 -6.0067 O.co2 1 <0> -0.6419 18 C13 1.5946 0.0511 -2.3893 C.2 1 <0> -0.1428 19 C14 2.0457 0.7576 -1.3826 C.2 1 <0> -0.1797 20 C15 1.1970 0.9415 -0.1509 C.3 1 <0> 0.1337 21 H4 0.9330 1.9937 -0.0453 H 1 <0> 0.1107 22 C16 1.9813 0.4863 1.0814 C.3 1 <0> -0.1441 23 C17 1.1695 0.7881 2.3427 C.3 1 <0> -0.1167 24 C18 1.9538 0.3329 3.5751 C.3 1 <0> -0.1168 25 C19 1.1420 0.6346 4.8363 C.3 1 <0> -0.1220 26 C20 1.9263 0.1795 6.0687 C.3 1 <0> 0.0740 27 O3 1.1681 0.4613 7.2467 O.3 1 <0> -0.5766 28 O4 0.0059 0.1614 -0.2723 O.3 1 <0> -0.5566 29 O5 3.7727 -2.1472 -3.1806 O.3 1 <0> -0.5531 30 H5 3.8953 -1.4047 -5.6454 H 1 <0> 0.1028 31 H6 2.7113 -2.6148 -5.8675 H 1 <0> 0.0932 32 H7 2.0854 2.4439 -4.3563 H 1 <0> 0.0935 33 H8 3.2462 1.7478 -5.5123 H 1 <0> 0.0705 34 H9 1.2710 1.7603 -7.2745 H 1 <0> 0.1151 35 H10 0.1308 3.8504 -7.0331 H 1 <0> 0.1086 36 H11 0.1972 4.4984 -4.4753 H 1 <0> 0.0666 37 H12 1.8851 3.9336 -4.4705 H 1 <0> 0.0700 38 H13 2.4663 5.6563 -6.1567 H 1 <0> 0.0599 39 H14 0.7783 6.2211 -6.1615 H 1 <0> 0.0603 40 H15 0.9538 6.7660 -3.7488 H 1 <0> 0.0622 41 H16 2.6418 6.2013 -3.7441 H 1 <0> 0.0613 42 H17 0.6146 -0.3997 -2.3365 H 1 <0> 0.1191 43 H18 3.0257 1.2084 -1.4353 H 1 <0> 0.1185 44 H19 2.1684 -0.5856 1.0176 H 1 <0> 0.0658 45 H20 2.9313 1.0191 1.1247 H 1 <0> 0.0741 46 H21 0.9824 1.8600 2.4066 H 1 <0> 0.0650 47 H22 0.2195 0.2553 2.2995 H 1 <0> 0.0694 48 H23 2.1409 -0.7390 3.5112 H 1 <0> 0.0617 49 H24 2.9038 0.8656 3.6183 H 1 <0> 0.0634 50 H25 0.9549 1.7065 4.9002 H 1 <0> 0.0703 51 H26 0.1920 0.1019 4.7931 H 1 <0> 0.0690 52 H27 2.1134 -0.8924 6.0048 H 1 <0> 0.0438 53 H28 2.8763 0.7122 6.1119 H 1 <0> 0.0451 54 H29 1.6054 0.1985 8.0681 H 1 <0> 0.3789 55 H30 0.1654 -0.7874 -0.3700 H 1 <0> 0.3714 56 H31 3.9477 -3.0864 -3.3306 H 1 <0> 0.3801 57 O6 2.6285 8.9647 -3.9314 O.co2 1 <0> -0.7793 @BOND 1 1 8 1 2 1 2 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 10 11 1 16 10 32 1 17 10 33 1 18 11 12 2 19 11 34 1 20 12 13 1 21 12 35 1 22 13 14 1 23 13 36 1 24 13 37 1 25 14 15 1 26 14 38 1 27 14 39 1 28 15 16 1 29 15 40 1 30 15 41 1 31 16 17 2 32 16 57 1 33 18 19 2 34 18 42 1 35 19 20 1 36 19 43 1 37 20 21 1 38 20 22 1 39 20 28 1 40 22 23 1 41 22 44 1 42 22 45 1 43 23 24 1 44 23 46 1 45 23 47 1 46 24 25 1 47 24 48 1 48 24 49 1 49 25 26 1 50 25 50 1 51 25 51 1 52 26 27 1 53 26 52 1 54 26 53 1 55 27 54 1 56 28 55 1 57 29 56 1 @MOLECULE ZINC05131909 15 14 0 0 0 SMALL USER_CHARGES 4-amino-2-hydroxy-4-oxo-butanoic acid @ATOM 1 C1 -1.2077 3.1306 0.0248 C.3 1 <0> -0.1582 2 C2 -2.6570 3.6210 0.0343 C.3 1 <0> 0.0803 3 H1 -3.1941 3.1836 -0.8073 H 1 <0> 0.1040 4 C3 -2.6798 5.1233 -0.0812 C.2 1 <0> 0.4380 5 O1 -3.0999 5.7932 0.8324 O.co2 1 <0> -0.6286 6 O2 -3.2849 3.2276 1.2562 O.3 1 <0> -0.5465 7 C4 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5170 8 O3 -2.2293 1.0032 0.0181 O.2 1 <0> -0.5308 9 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8654 10 H2 -0.6947 3.4961 0.9144 H 1 <0> 0.0898 11 H3 -0.7031 3.5057 -0.8656 H 1 <0> 0.1088 12 H4 -2.8588 3.5813 2.0490 H 1 <0> 0.3640 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3940 14 H6 0.8223 1.4622 0.0021 H 1 <0> 0.3986 15 O4 -2.2334 5.7173 -1.1991 O.co2 1 <0> -0.7649 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 15 1 10 6 12 1 11 7 8 2 12 7 9 am 13 9 13 1 14 9 14 1 @MOLECULE ZINC04521480 14 14 0 0 0 SMALL USER_CHARGES 3,4-dihydroxytetrahydrofuran-2-one @ATOM 1 C1 -0.5653 1.6216 1.3485 C.3 1 <0> 0.0202 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0776 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1037 4 C3 1.4232 1.6557 -0.0026 C.3 1 <0> 0.0547 5 H2 2.1431 0.8750 0.2432 H 1 <0> 0.1142 6 C4 1.4217 2.7290 1.0642 C.2 1 <0> 0.4565 7 O1 2.3818 3.3865 1.3894 O.2 1 <0> -0.4427 8 O2 0.1953 2.8414 1.5939 O.3 1 <0> -0.3351 9 O3 1.7235 2.2237 -1.2791 O.3 1 <0> -0.5153 10 O4 -0.7680 1.5884 -1.0960 O.3 1 <0> -0.5307 11 H3 -1.6280 1.8472 1.2592 H 1 <0> 0.1221 12 H4 -0.3943 0.8993 2.1466 H 1 <0> 0.1015 13 H5 2.6130 2.5973 -1.3439 H 1 <0> 0.3891 14 H6 -1.6889 1.2937 -1.1092 H 1 <0> 0.3844 @BOND 1 1 8 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 13 1 14 10 14 1 @MOLECULE ZINC12496092 59 59 0 0 0 SMALL USER_CHARGES (Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid @ATOM 1 C1 -6.1825 -5.4983 -5.3422 C.3 1 <0> -0.1531 2 C2 -4.6994 -5.3562 -4.9941 C.3 1 <0> -0.1265 3 C3 -4.3740 -3.8829 -4.7404 C.3 1 <0> -0.1198 4 C4 -2.8909 -3.7408 -4.3923 C.3 1 <0> -0.1184 5 C5 -2.5655 -2.2675 -4.1385 C.3 1 <0> -0.1435 6 C6 -1.0824 -2.1254 -3.7904 C.3 1 <0> 0.1330 7 H1 -0.4793 -2.5740 -4.5798 H 1 <0> 0.1044 8 C7 -0.7345 -0.6648 -3.6611 C.2 1 <0> -0.1803 9 C8 -0.1769 -0.2191 -2.5627 C.2 1 <0> -0.1517 10 C9 0.1710 1.2415 -2.4333 C.3 1 <0> 0.1331 11 H2 1.2531 1.3527 -2.3628 H 1 <0> 0.0852 12 C10 -0.4841 1.8127 -1.1730 C.3 1 <0> -0.0913 13 H3 -1.5627 1.6644 -1.2240 H 1 <0> 0.0852 14 C11 -0.1772 3.3105 -1.0799 C.3 1 <0> 0.1114 15 H4 -0.6865 3.7340 -0.2143 H 1 <0> 0.0599 16 C12 -0.6696 4.0016 -2.3552 C.3 1 <0> -0.1761 17 C13 -0.0061 3.3469 -3.5697 C.3 1 <0> 0.2647 18 H5 -0.3851 3.8064 -4.4826 H 1 <0> 0.0925 19 O1 -0.3060 1.9497 -3.5792 O.3 1 <0> -0.3977 20 O2 1.4092 3.5301 -3.4961 O.3 1 <0> -0.5620 21 O3 1.2326 3.5022 -0.9462 O.3 1 <0> -0.5424 22 C14 0.0724 1.0991 0.0607 C.3 1 <0> -0.0898 23 C15 -0.6579 1.5768 1.2894 C.2 1 <0> -0.1743 24 C16 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1391 25 C17 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1034 26 C18 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.0916 27 C19 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1573 28 C20 0.3691 -3.4468 4.3177 C.2 1 <0> 0.4572 29 O4 0.5214 -2.7422 5.2873 O.co2 1 <0> -0.6429 30 O5 -0.8178 -2.7895 -2.5531 O.3 1 <0> -0.5556 31 H6 -6.4026 -4.9180 -6.2383 H 1 <0> 0.0514 32 H7 -6.4143 -6.5479 -5.5229 H 1 <0> 0.0524 33 H8 -6.7871 -5.1301 -4.5133 H 1 <0> 0.0533 34 H9 -4.0948 -5.7243 -5.8229 H 1 <0> 0.0597 35 H10 -4.4793 -5.9364 -4.0980 H 1 <0> 0.0628 36 H11 -4.9786 -3.5147 -3.9115 H 1 <0> 0.0604 37 H12 -4.5941 -3.3026 -5.6365 H 1 <0> 0.0579 38 H13 -2.2863 -4.1089 -5.2211 H 1 <0> 0.0600 39 H14 -2.6708 -4.3210 -3.4962 H 1 <0> 0.0710 40 H15 -3.1701 -1.8993 -3.3097 H 1 <0> 0.0660 41 H16 -2.7856 -1.6872 -5.0346 H 1 <0> 0.0697 42 H17 -0.9449 0.0145 -4.4739 H 1 <0> 0.1234 43 H18 0.0335 -0.8984 -1.7498 H 1 <0> 0.1328 44 H19 -1.7519 3.8975 -2.4312 H 1 <0> 0.0909 45 H20 -0.4058 5.0586 -2.3218 H 1 <0> 0.0805 46 H21 1.8953 3.1398 -4.2353 H 1 <0> 0.3786 47 H22 1.4990 4.4296 -0.8818 H 1 <0> 0.3731 48 H23 -0.0655 0.0234 -0.0486 H 1 <0> 0.0820 49 H24 1.1349 1.3210 0.1604 H 1 <0> 0.0799 50 H25 -0.7376 2.6344 1.4931 H 1 <0> 0.1018 51 H26 -1.8210 1.0500 2.9224 H 1 <0> 0.1057 52 H27 -1.8742 -1.2605 1.6470 H 1 <0> 0.0648 53 H28 -0.2081 -0.9081 1.1292 H 1 <0> 0.0715 54 H29 0.5196 -0.8659 3.4992 H 1 <0> 0.0599 55 H30 -1.1465 -1.2183 4.0171 H 1 <0> 0.0589 56 H31 -1.0857 -3.3543 2.7591 H 1 <0> 0.0618 57 H32 0.5804 -3.0019 2.2413 H 1 <0> 0.0627 58 H33 -1.3212 -2.4414 -1.8044 H 1 <0> 0.3764 59 O6 0.6664 -4.7541 4.3847 O.co2 1 <0> -0.7790 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 19 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 22 1 30 14 15 1 31 14 16 1 32 14 21 1 33 16 17 1 34 16 44 1 35 16 45 1 36 17 18 1 37 17 19 1 38 17 20 1 39 20 46 1 40 21 47 1 41 22 23 1 42 22 48 1 43 22 49 1 44 23 24 2 45 23 50 1 46 24 25 1 47 24 51 1 48 25 26 1 49 25 52 1 50 25 53 1 51 26 27 1 52 26 54 1 53 26 55 1 54 27 28 1 55 27 56 1 56 27 57 1 57 28 29 2 58 28 59 1 59 30 58 1 @MOLECULE ZINC00057624 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0981 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1236 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.1055 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0900 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1137 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1399 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1354 8 H1 -1.1263 -1.7622 0.4376 H 1 <0> 0.1339 9 C8 -1.8100 -0.9182 -1.4228 C.3 1 <0> -0.0430 10 N1 -3.0730 -1.6683 -1.4148 N.4 1 <0> -0.6330 11 O1 -2.2593 -0.0721 0.7960 O.3 1 <0> -0.5475 12 O2 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4846 13 O3 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4848 14 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1309 15 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1437 16 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1389 17 H5 -1.9772 0.0704 -1.8502 H 1 <0> 0.1398 18 H6 -1.0734 -1.4533 -2.0221 H 1 <0> 0.1477 19 H7 -2.9181 -2.5835 -1.0191 H 1 <0> 0.4371 20 H8 -3.7548 -1.1730 -0.8600 H 1 <0> 0.4387 21 H9 -2.4578 0.8175 0.4731 H 1 <0> 0.3897 22 H10 3.9367 -0.8389 0.8430 H 1 <0> 0.3974 23 H11 3.8938 2.3101 0.8602 H 1 <0> 0.3992 24 H12 -3.4135 -1.7637 -2.3598 H 1 <0> 0.4402 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 24 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE ZINC00057623 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0987 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1239 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.1058 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0899 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1128 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1399 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1351 8 H1 -1.1163 -1.7875 -0.3484 H 1 <0> 0.1328 9 C8 -1.8465 -0.8263 1.4358 C.3 1 <0> -0.0420 10 N1 -3.0445 -1.6759 1.4654 N.4 1 <0> -0.6338 11 O1 -2.2383 -0.1248 -0.8434 O.3 1 <0> -0.5461 12 O2 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4824 13 O3 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4833 14 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1307 15 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1439 16 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1392 17 H5 -1.0909 -1.2403 2.1035 H 1 <0> 0.1465 18 H6 -2.1071 0.1806 1.7619 H 1 <0> 0.1396 19 H7 -3.7439 -1.2927 0.8473 H 1 <0> 0.4397 20 H8 -2.8033 -2.6080 1.1635 H 1 <0> 0.4371 21 H9 -2.4443 0.7835 -0.5835 H 1 <0> 0.3900 22 H10 3.9367 -0.8389 0.8430 H 1 <0> 0.3951 23 H11 3.8938 2.3101 0.8602 H 1 <0> 0.3977 24 H12 -3.4091 -1.7107 2.4055 H 1 <0> 0.4398 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 24 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0245 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3350 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4275 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0380 5 H1 -1.9835 -0.3330 -0.7075 H 1 <0> 0.1376 6 C4 -1.9085 -0.7230 1.4098 C.3 1 <0> 0.0708 7 H2 -2.1834 0.3046 1.6476 H 1 <0> 0.1042 8 C5 -3.1563 -1.6074 1.4513 C.3 1 <0> 0.0137 9 H3 -2.8814 -2.6350 1.2135 H 1 <0> 0.0992 10 C6 -3.7629 -1.5559 2.8299 C.2 1 <0> 0.4730 11 O2 -4.8685 -1.0679 2.9915 O.co2 1 <0> -0.6902 12 O3 -3.1482 -2.0022 3.7835 O.co2 1 <0> -0.6774 13 O4 -4.1069 -1.1351 0.4946 O.3 1 <0> -0.5509 14 O5 -0.9579 -1.1953 2.3665 O.3 1 <0> -0.5303 15 O6 -1.0393 -2.1352 -0.3482 O.3 1 <0> -0.5327 16 O7 1.3223 1.9974 0.0002 O.3 1 <0> -0.5548 17 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0818 18 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0863 19 H6 -4.3972 -0.2249 0.6448 H 1 <0> 0.3690 20 H7 -0.6677 -2.1054 2.2163 H 1 <0> 0.3713 21 H8 -0.4310 -2.5924 0.2485 H 1 <0> 0.3773 22 H9 1.3855 2.9623 0.0047 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 15 1 10 6 7 1 11 6 8 1 12 6 14 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC12496105 57 61 0 0 0 SMALL USER_CHARGES trimethylBLAHdiol @ATOM 1 C1 5.1285 6.5115 2.5271 C.3 1 <0> -0.1348 2 C2 5.0049 7.0448 1.0984 C.3 1 <0> -0.0477 3 C3 3.5478 7.0555 0.6795 C.3 1 <0> -0.1026 4 C4 3.0181 5.6302 0.9019 C.3 1 <0> -0.1213 5 C5 3.8116 4.6066 0.0961 C.3 1 <0> -0.0680 6 H1 3.6755 4.8160 -0.9649 H 1 <0> 0.0647 7 C6 5.3075 4.6901 0.4255 C.3 1 <0> -0.0740 8 H2 5.4717 4.4641 1.4791 H 1 <0> 0.0869 9 C7 5.7610 6.1056 0.1200 C.3 1 <0> -0.0823 10 H3 5.5283 6.3638 -0.9131 H 1 <0> 0.0734 11 C8 7.2283 6.4191 0.4314 C.3 1 <0> -0.1128 12 C9 7.2137 7.9703 0.6091 C.3 1 <0> -0.1508 13 C10 5.7601 8.3636 0.9727 C.3 1 <0> 0.1360 14 C11 5.1492 9.2205 -0.1380 C.3 1 <0> -0.1745 15 O1 5.7323 9.0704 2.2143 O.3 1 <0> -0.5538 16 C12 6.0557 3.6928 -0.4633 C.3 1 <0> -0.1134 17 C13 5.5539 2.2794 -0.1780 C.3 1 <0> -0.1124 18 C14 4.0490 2.1643 -0.4401 C.3 1 <0> -0.0561 19 H4 3.8382 2.3152 -1.4988 H 1 <0> 0.0839 20 C15 3.2850 3.1984 0.3893 C.3 1 <0> -0.0394 21 C16 1.7974 3.1785 -0.0022 C.3 1 <0> -0.0382 22 C17 1.3031 1.7569 -0.0009 C.2 1 <0> -0.2107 23 C18 -0.0157 1.3065 0.0092 C.2 1 <0> 0.0520 24 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.2880 25 N2 1.3399 -0.4257 -0.0124 N.pl3 1 <0> -0.4702 26 H5 1.6588 -1.3734 -0.0206 H 1 <0> 0.4424 27 C19 2.1165 0.6708 -0.0132 C.2 1 <0> 0.0425 28 C20 3.6197 0.7470 -0.0237 C.3 1 <0> 0.1773 29 H6 4.0164 0.0224 -0.7348 H 1 <0> 0.0670 30 O2 4.1217 0.4603 1.2831 O.3 1 <0> -0.5381 31 C21 3.4478 2.8869 1.8784 C.3 1 <0> -0.1402 32 H7 6.1805 6.4683 2.8091 H 1 <0> 0.0521 33 H8 4.5962 7.1741 3.2096 H 1 <0> 0.0579 34 H9 4.6968 5.5120 2.5805 H 1 <0> 0.0630 35 H10 2.9895 7.7587 1.2974 H 1 <0> 0.0641 36 H11 3.4658 7.3380 -0.3701 H 1 <0> 0.0642 37 H12 1.9750 5.6004 0.5871 H 1 <0> 0.0612 38 H13 3.0774 5.3745 1.9598 H 1 <0> 0.0737 39 H14 7.5388 5.9327 1.3561 H 1 <0> 0.0690 40 H15 7.8707 6.1206 -0.3971 H 1 <0> 0.0662 41 H16 7.5062 8.4439 -0.3280 H 1 <0> 0.0659 42 H17 7.8930 8.2696 1.4073 H 1 <0> 0.0709 43 H18 4.1053 9.4288 0.0964 H 1 <0> 0.0654 44 H19 5.6983 10.1588 -0.2165 H 1 <0> 0.0550 45 H20 5.2089 8.6842 -1.0851 H 1 <0> 0.0657 46 H21 6.1973 9.9180 2.1949 H 1 <0> 0.3719 47 H22 5.8570 3.9165 -1.5114 H 1 <0> 0.0568 48 H23 7.1262 3.7633 -0.2710 H 1 <0> 0.0652 49 H24 5.7551 2.0601 0.8706 H 1 <0> 0.0775 50 H25 6.0847 1.5605 -0.8021 H 1 <0> 0.0590 51 H26 1.2239 3.7639 0.7165 H 1 <0> 0.0756 52 H27 1.6773 3.6047 -0.9982 H 1 <0> 0.0695 53 H28 -0.8984 1.9288 0.0170 H 1 <0> 0.1832 54 H29 3.8834 -0.4171 1.6123 H 1 <0> 0.3720 55 H30 4.5046 2.9205 2.1432 H 1 <0> 0.0579 56 H31 2.9024 3.6254 2.4659 H 1 <0> 0.0459 57 H32 3.0524 1.8927 2.0869 H 1 <0> 0.0742 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 20 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 39 1 24 11 40 1 25 12 13 1 26 12 41 1 27 12 42 1 28 13 14 1 29 13 15 1 30 14 43 1 31 14 44 1 32 14 45 1 33 15 46 1 34 16 17 1 35 16 47 1 36 16 48 1 37 17 18 1 38 17 49 1 39 17 50 1 40 18 19 1 41 18 28 1 42 18 20 1 43 20 21 1 44 20 31 1 45 21 22 1 46 21 51 1 47 21 52 1 48 22 27 2 49 22 23 1 50 23 24 2 51 23 53 1 52 24 25 1 53 25 26 1 54 25 27 1 55 27 28 1 56 28 29 1 57 28 30 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 @MOLECULE ZINC17129259 28 29 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 -8.0568 6.2573 -1.1779 C.3 1 <0> -0.1430 2 C2 -6.8121 5.3698 -1.1156 C.3 1 <0> 0.1289 3 H1 -7.0838 4.3063 -1.0441 H 1 <0> 0.0753 4 C3 -5.9378 5.7996 0.0641 C.3 1 <0> 0.1509 5 H2 -6.4592 5.6724 1.0243 H 1 <0> 0.0817 6 C4 -4.6551 5.0087 0.0532 C.ar 1 <0> -0.0067 7 C5 -3.4335 5.6748 0.0504 C.ar 1 <0> 0.1442 8 N1 -2.2999 5.0020 0.0409 N.ar 1 <0> -0.4419 9 C6 -2.3243 3.6686 0.0330 C.ar 1 <0> 0.3679 10 C7 -3.5689 2.9981 0.0358 C.ar 1 <0> -0.0713 11 N2 -4.6994 3.6915 0.0458 N.ar 1 <0> -0.3498 12 C8 -3.5626 1.5251 0.0277 C.2 1 <0> 0.5848 13 O1 -4.6001 0.8892 0.0292 O.2 1 <0> -0.4760 14 N3 -2.3595 0.9056 0.0182 N.am 1 <0> -0.6793 15 H3 -2.3067 -0.1931 0.0116 H 1 <0> 0.4474 16 C9 -1.2073 1.6349 0.0167 C.2 1 <0> 0.6733 17 N4 -1.1895 2.9450 0.0290 N.2 1 <0> -0.5869 18 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8372 19 O2 -5.6394 7.1927 -0.0468 O.3 1 <0> -0.5725 20 O3 -6.0714 5.5022 -2.3305 O.3 1 <0> -0.5830 21 H4 -8.6854 5.9483 -2.0261 H 1 <0> 0.0629 22 H5 -7.7530 7.3063 -1.3097 H 1 <0> 0.0747 23 H6 -8.6269 6.1554 -0.2427 H 1 <0> 0.0712 24 H7 -3.4138 6.7546 0.0565 H 1 <0> 0.1843 25 H8 0.9340 1.5287 0.0060 H 1 <0> 0.4603 26 H9 0.0038 -0.1341 0.0014 H 1 <0> 0.4407 27 H10 -5.0175 7.6844 0.7157 H 1 <0> 0.4064 28 H11 -5.1389 4.9358 -2.4706 H 1 <0> 0.3928 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 6 1 10 4 19 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 24 1 15 8 9 ar 16 9 17 1 17 9 10 ar 18 10 11 ar 19 10 12 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC03811320 21 20 0 0 0 SMALL USER_CHARGES 2-[methyl-(N-phosphonocarbamimidoyl)-amino]acetic acid @ATOM 1 C1 -0.3007 -1.3605 -0.0023 C.3 1 <0> 0.0871 2 N1 0.6679 -0.2614 -0.0057 N.pl3 1 <0> -0.5918 3 C2 2.1040 -0.5506 -0.0209 C.3 1 <0> 0.0588 4 C3 2.6099 -0.6575 1.3945 C.2 1 <0> 0.4411 5 O1 1.8491 -0.5073 2.3210 O.co2 1 <0> -0.6086 6 C4 0.2292 1.0415 0.0055 C.cat 1 <0> 0.7511 7 N2 -1.1185 1.3131 0.0141 N.pl3 1 <0> -0.9840 8 P1 -1.6418 2.8673 0.0274 P.3 1 <0> 2.1325 9 O2 -3.1217 2.8895 0.0350 O.2 1 <0> -1.1249 10 H1 -0.5508 -1.6275 -1.0291 H 1 <0> 0.0629 11 H2 0.1316 -2.2242 0.5027 H 1 <0> 0.0855 12 H3 -1.2038 -1.0473 0.5218 H 1 <0> 0.0741 13 H4 2.2794 -1.4920 -0.5415 H 1 <0> 0.1020 14 H5 2.6310 0.2528 -0.5356 H 1 <0> 0.0867 15 H6 0.8796 2.9717 0.0096 H 1 <0> 0.4564 16 H7 -1.7599 0.5854 0.0123 H 1 <0> 0.4060 17 O3 3.9059 -0.9194 1.6260 O.co2 1 <0> -0.7623 18 N3 1.1551 1.9895 0.0017 N.pl3 1 <0> -0.7853 19 H8 2.1499 1.7354 -0.0091 H 1 <0> 0.4325 20 O4 -1.0872 3.6090 1.3444 O.3 1 <0> -1.1579 21 O5 -1.1004 3.6272 -1.2847 O.3 1 <0> -1.1621 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 6 1 7 3 4 1 8 3 13 1 9 3 14 1 10 4 5 2 11 4 17 1 12 6 7 1 13 6 18 2 14 7 8 1 15 7 16 1 16 8 9 2 17 8 20 1 18 8 21 1 19 15 18 1 20 18 19 1 @MOLECULE ZINC00057522 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3849 -1.7511 -1.8366 C.3 1 <0> -0.1151 2 C2 1.2329 -1.5584 -0.8842 C.ar 1 <0> -0.0789 3 C3 0.2125 -0.6809 -1.2030 C.ar 1 <0> -0.1018 4 C4 -0.8461 -0.5012 -0.3320 C.ar 1 <0> -0.1059 5 C5 -0.8880 -1.1985 0.8597 C.ar 1 <0> -0.0734 6 C6 0.1347 -2.0806 1.1825 C.ar 1 <0> 0.1217 7 C7 1.1944 -2.2624 0.3031 C.ar 1 <0> -0.1034 8 N1 0.0956 -2.7879 2.3887 N.pl3 1 <0> -0.4872 9 C8 -0.0710 -4.2434 2.3793 C.3 1 <0> 0.0601 10 C9 0.2111 -2.1304 3.5595 C.2 1 <0> 0.4916 11 S1 0.2868 -0.4202 3.5769 S.2 1 <0> -0.5708 12 O1 0.2669 -2.8194 4.7167 O.3 1 <0> -0.2552 13 C10 0.2593 -2.1155 5.8792 C.ar 1 <0> 0.0957 14 C11 -0.8950 -1.4235 6.2595 C.ar 1 <0> -0.0971 15 C12 -0.9331 -0.7103 7.4166 C.ar 1 <0> -0.0876 16 C13 0.2014 -0.6654 8.2457 C.ar 1 <0> -0.0410 17 C14 0.1964 0.0614 9.4484 C.ar 1 <0> -0.1059 18 C15 1.3123 0.0829 10.2273 C.ar 1 <0> -0.1091 19 C16 2.4638 -0.6061 9.8508 C.ar 1 <0> -0.1138 20 C17 2.5056 -1.3206 8.6932 C.ar 1 <0> -0.1005 21 C18 1.3724 -1.3663 7.8627 C.ar 1 <0> -0.0433 22 C19 1.3772 -2.0978 6.6637 C.ar 1 <0> -0.0810 23 H1 2.1500 -2.5563 -2.5327 H 1 <0> 0.0731 24 H2 2.5553 -0.8288 -2.3920 H 1 <0> 0.0712 25 H3 3.2825 -2.0076 -1.2739 H 1 <0> 0.0672 26 H4 0.2429 -0.1345 -2.1341 H 1 <0> 0.1291 27 H5 -1.6410 0.1853 -0.5835 H 1 <0> 0.1323 28 H6 -1.7150 -1.0574 1.5397 H 1 <0> 0.1271 29 H7 1.9893 -2.9508 0.5493 H 1 <0> 0.1252 30 H8 0.9081 -4.7209 2.3417 H 1 <0> 0.0779 31 H9 -0.5928 -4.5553 3.2840 H 1 <0> 0.0910 32 H10 -0.6521 -4.5370 1.5051 H 1 <0> 0.0929 33 H11 -1.7683 -1.4558 5.6250 H 1 <0> 0.1277 34 H12 -1.8312 -0.1801 7.6973 H 1 <0> 0.1373 35 H13 -0.6885 0.6005 9.7530 H 1 <0> 0.1308 36 H14 1.3055 0.6427 11.1509 H 1 <0> 0.1263 37 H15 3.3359 -0.5723 10.4869 H 1 <0> 0.1265 38 H16 3.4050 -1.8494 8.4140 H 1 <0> 0.1296 39 H17 2.2611 -2.6400 6.3619 H 1 <0> 0.1365 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 29 1 16 8 9 1 17 8 10 1 18 9 30 1 19 9 31 1 20 9 32 1 21 10 11 2 22 10 12 1 23 12 13 1 24 13 22 ar 25 13 14 ar 26 14 15 ar 27 14 33 1 28 15 16 ar 29 15 34 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 35 1 34 18 19 ar 35 18 36 1 36 19 20 ar 37 19 37 1 38 20 21 ar 39 20 38 1 40 21 22 ar 41 22 39 1 @MOLECULE ZINC08782776 45 46 0 0 0 SMALL USER_CHARGES 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -2.0005 -0.0773 -3.7747 C.3 1 <0> 0.0893 2 C2 -1.3380 -0.5756 -2.4888 C.3 1 <0> 0.1136 3 H1 -1.3148 -1.6654 -2.4903 H 1 <0> 0.0795 4 C3 -2.1370 -0.0837 -1.2791 C.3 1 <0> 0.0911 5 H2 -3.1424 -0.5036 -1.3114 H 1 <0> 0.0732 6 C4 -1.4346 -0.5355 0.0050 C.3 1 <0> 0.0784 7 H3 -1.4204 -1.6245 0.0490 H 1 <0> 0.0788 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0661 9 H4 0.5272 -0.3661 0.8859 H 1 <0> 0.0697 10 C6 0.7184 -0.4991 -1.2572 C.3 1 <0> 0.2280 11 H5 0.7685 -1.5878 -1.2426 H 1 <0> 0.0589 12 O1 -0.0033 -0.0707 -2.4137 O.3 1 <0> -0.3719 13 O2 2.0420 0.0384 -1.2949 O.3 1 <0> -0.3604 14 C7 2.8381 -0.4525 -2.3753 C.3 1 <0> 0.0800 15 C8 4.2268 0.1869 -2.3170 C.3 1 <0> 0.1172 16 H6 4.1273 1.2723 -2.3088 H 1 <0> 0.0827 17 C9 5.0382 -0.2421 -3.5423 C.3 1 <0> 0.0917 18 H7 4.5506 0.1203 -4.4472 H 1 <0> 0.0755 19 C10 6.4466 0.3527 -3.4462 C.3 1 <0> 0.0784 20 H8 6.3862 1.4408 -3.4660 H 1 <0> 0.0792 21 C11 7.0922 -0.1009 -2.1332 C.3 1 <0> 0.0626 22 H9 8.0734 0.3626 -2.0307 H 1 <0> 0.0680 23 C12 6.2014 0.3229 -0.9625 C.3 1 <0> 0.2386 24 H10 6.1278 1.4101 -0.9365 H 1 <0> 0.0572 25 O3 4.8981 -0.2391 -1.1296 O.3 1 <0> -0.3790 26 O4 6.7690 -0.1457 0.2623 O.3 1 <0> -0.5425 27 O5 7.2335 -1.5228 -2.1354 O.3 1 <0> -0.5240 28 O6 7.2340 -0.1026 -4.5483 O.3 1 <0> -0.5479 29 O7 5.1240 -1.6680 -3.5829 O.3 1 <0> -0.5293 30 O8 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5235 31 O9 -2.1332 -0.0185 1.1393 O.3 1 <0> -0.5482 32 O10 -2.2143 1.3429 -1.3059 O.3 1 <0> -0.5290 33 O11 -1.3231 -0.6305 -4.9048 O.3 1 <0> -0.5692 34 H11 -3.0452 -0.3883 -3.7893 H 1 <0> 0.0634 35 H12 -1.9447 1.0105 -3.8143 H 1 <0> 0.0691 36 H13 2.9329 -1.5353 -2.2940 H 1 <0> 0.0734 37 H14 2.3611 -0.1996 -3.3222 H 1 <0> 0.0817 38 H15 6.2555 0.0864 1.0480 H 1 <0> 0.3939 39 H16 7.6326 -1.8796 -1.3301 H 1 <0> 0.3806 40 H17 8.1417 0.2307 -4.5474 H 1 <0> 0.3862 41 H18 5.6256 -2.0106 -4.3353 H 1 <0> 0.3851 42 H19 0.8606 1.8301 0.0037 H 1 <0> 0.3798 43 H20 -1.7384 -0.2606 1.9882 H 1 <0> 0.3863 44 H21 -2.7078 1.7241 -0.5668 H 1 <0> 0.3843 45 H22 -1.6904 -0.3567 -5.7564 H 1 <0> 0.3836 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 29 1 30 19 20 1 31 19 21 1 32 19 28 1 33 21 22 1 34 21 23 1 35 21 27 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC08738373 45 46 0 0 0 SMALL USER_CHARGES 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.3720 5.0377 1.3759 C.3 1 <0> 0.0868 2 C2 0.4612 3.5113 1.3203 C.3 1 <0> 0.1024 3 H1 -0.5421 3.0870 1.3579 H 1 <0> 0.0923 4 C3 1.1468 3.0870 0.0189 C.3 1 <0> 0.0915 5 H2 2.1347 3.5440 -0.0382 H 1 <0> 0.0782 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0864 7 H3 1.8230 1.2556 -0.8998 H 1 <0> 0.0678 8 C5 2.0660 1.1145 1.2385 C.3 1 <0> 0.0580 9 H4 3.0725 1.5317 1.2061 H 1 <0> 0.0855 10 C6 1.3449 1.6150 2.4928 C.3 1 <0> 0.2174 11 H5 1.9180 1.3363 3.3771 H 1 <0> 0.1029 12 O1 1.2211 3.0374 2.4339 O.3 1 <0> -0.3727 13 O2 0.0448 1.0259 2.5621 O.3 1 <0> -0.3604 14 C7 -0.6726 1.3397 3.7575 C.3 1 <0> 0.0760 15 C8 -2.0427 0.6598 3.7234 C.3 1 <0> 0.1214 16 H6 -2.5688 0.9475 2.8131 H 1 <0> 0.0807 17 C9 -2.8587 1.0940 4.9438 C.3 1 <0> 0.0913 18 H7 -3.0280 2.1700 4.9047 H 1 <0> 0.0738 19 C10 -4.2049 0.3633 4.9345 C.3 1 <0> 0.0782 20 H8 -4.7706 0.6525 4.0488 H 1 <0> 0.0783 21 C11 -3.9533 -1.1475 4.9110 C.3 1 <0> 0.0628 22 H9 -4.9054 -1.6744 4.8485 H 1 <0> 0.0668 23 C12 -3.0950 -1.4951 3.6919 C.3 1 <0> 0.2392 24 H10 -3.6350 -1.2356 2.7813 H 1 <0> 0.0558 25 O3 -1.8716 -0.7588 3.7467 O.3 1 <0> -0.3754 26 O4 -2.8091 -2.8952 3.6940 O.3 1 <0> -0.5435 27 O5 -3.2691 -1.5374 6.1035 O.3 1 <0> -0.5241 28 O6 -4.9434 0.7067 6.1087 O.3 1 <0> -0.5482 29 O7 -2.1449 0.7647 6.1372 O.3 1 <0> -0.5292 30 O8 2.1411 -0.3122 1.2666 O.3 1 <0> -0.5480 31 O9 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5312 32 O10 0.3587 3.5096 -1.0958 O.3 1 <0> -0.5440 33 O11 -0.3689 5.4297 2.5333 O.3 1 <0> -0.5671 34 H11 1.3761 5.4587 1.4275 H 1 <0> 0.0515 35 H12 -0.1305 5.4051 0.4812 H 1 <0> 0.0723 36 H13 -0.1118 0.9838 4.6218 H 1 <0> 0.0690 37 H14 -0.8044 2.4193 3.8293 H 1 <0> 0.0753 38 H15 -2.2669 -3.1870 2.9483 H 1 <0> 0.3939 39 H16 -3.0733 -2.4831 6.1532 H 1 <0> 0.3801 40 H17 -5.8056 0.2735 6.1718 H 1 <0> 0.3855 41 H18 -2.6044 1.0121 6.9513 H 1 <0> 0.3838 42 H19 2.6223 -0.6659 2.0272 H 1 <0> 0.3878 43 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.3846 44 H21 0.7319 3.2694 -1.9549 H 1 <0> 0.3843 45 H22 -0.4655 6.3867 2.6329 H 1 <0> 0.3821 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 29 1 30 19 20 1 31 19 21 1 32 19 28 1 33 21 22 1 34 21 23 1 35 21 27 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC18140538 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0435 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0899 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1118 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0496 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1235 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0355 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1413 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.3264 9 O1 -3.1033 -3.0374 -1.4352 O.2 1 <0> -0.4246 10 C6 -3.8225 -2.5354 0.7511 C.3 1 <0> 0.0846 11 O2 -5.0582 -3.0816 0.2855 O.3 1 <0> -0.7396 12 P1 -6.3726 -3.1893 1.2088 P.3 1 <0> 2.1227 13 O3 -6.0270 -3.9742 2.5199 O.2 1 <0> -1.1850 14 O4 -6.8711 -1.7506 1.5775 O.3 1 <0> -1.1833 15 O5 -7.4989 -3.9480 0.4276 O.3 1 <0> -1.1623 16 O6 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5383 17 O7 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5397 18 O8 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5438 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5673 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0649 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0527 22 H6 -3.4643 -3.1185 1.5995 H 1 <0> 0.0718 23 H7 -3.9759 -1.5013 1.0598 H 1 <0> 0.0685 24 H8 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3728 25 H9 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3728 26 H10 0.1188 -0.2046 2.0138 H 1 <0> 0.3760 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3757 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 24 1 24 17 25 1 25 18 26 1 26 19 27 1 @MOLECULE ZINC08738375 45 46 0 0 0 SMALL USER_CHARGES 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.5552 3.3634 3.8060 C.3 1 <0> 0.0901 2 C2 1.2678 2.9932 2.5036 C.3 1 <0> 0.1142 3 H1 2.2609 3.4424 2.4923 H 1 <0> 0.0775 4 C3 0.4582 3.5134 1.3130 C.3 1 <0> 0.0909 5 H2 -0.5485 3.0968 1.3472 H 1 <0> 0.0860 6 C4 1.1461 3.0871 0.0109 C.3 1 <0> 0.0823 7 H3 2.1338 3.5445 -0.0462 H 1 <0> 0.0823 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0609 9 H4 1.8238 1.2528 -0.8984 H 1 <0> 0.0781 10 C6 2.0640 1.1169 1.2396 C.3 1 <0> 0.2256 11 H5 3.0674 1.5416 1.2115 H 1 <0> 0.0654 12 O1 1.3866 1.5720 2.4127 O.3 1 <0> -0.3760 13 O2 2.1503 -0.3093 1.2622 O.3 1 <0> -0.3604 14 C7 2.9555 -0.8261 2.3236 C.3 1 <0> 0.0789 15 C8 2.9764 -2.3542 2.2503 C.3 1 <0> 0.1171 16 H6 1.9541 -2.7324 2.2565 H 1 <0> 0.0827 17 C9 3.7348 -2.9129 3.4571 C.3 1 <0> 0.0916 18 H7 3.2142 -2.6369 4.3741 H 1 <0> 0.0756 19 C10 3.8035 -4.4390 3.3453 C.3 1 <0> 0.0784 20 H8 2.7955 -4.8527 3.3781 H 1 <0> 0.0789 21 C11 4.4680 -4.8133 2.0169 C.3 1 <0> 0.0625 22 H9 4.4711 -5.8974 1.9039 H 1 <0> 0.0682 23 C12 3.6812 -4.1812 0.8658 C.3 1 <0> 0.2387 24 H10 2.6683 -4.5835 0.8538 H 1 <0> 0.0572 25 O3 3.6291 -2.7647 1.0472 O.3 1 <0> -0.3789 26 O4 4.3273 -4.4797 -0.3734 O.3 1 <0> -0.5422 27 O5 5.8114 -4.3264 2.0012 O.3 1 <0> -0.5238 28 O6 4.5711 -4.9638 4.4304 O.3 1 <0> -0.5477 29 O7 5.0588 -2.3757 3.4795 O.3 1 <0> -0.5293 30 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5393 31 O9 0.3591 3.5041 -1.1066 O.3 1 <0> -0.5480 32 O10 0.3871 4.9394 1.3704 O.3 1 <0> -0.5571 33 O11 1.3663 2.9800 4.9183 O.3 1 <0> -0.5677 34 H11 0.3855 4.4397 3.8340 H 1 <0> 0.0763 35 H12 -0.4013 2.8432 3.8573 H 1 <0> 0.0568 36 H13 3.9717 -0.4438 2.2280 H 1 <0> 0.0751 37 H14 2.5384 -0.5139 3.2811 H 1 <0> 0.0827 38 H15 3.8822 -4.1097 -1.1481 H 1 <0> 0.3938 39 H16 6.2934 -4.5281 1.1874 H 1 <0> 0.3807 40 H17 4.6559 -5.9270 4.4225 H 1 <0> 0.3863 41 H18 5.5974 -2.6876 4.2196 H 1 <0> 0.3854 42 H19 0.0021 -0.0041 0.0020 H 1 <0> 0.3867 43 H20 0.7331 3.2597 -1.9642 H 1 <0> 0.3865 44 H21 -0.1125 5.3379 0.6446 H 1 <0> 0.3931 45 H22 0.9758 3.1849 5.7789 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 29 1 30 19 20 1 31 19 21 1 32 19 28 1 33 21 22 1 34 21 23 1 35 21 27 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC13548121 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0159 1.3216 0.0093 C.ar 1 <0> 0.1731 2 C2 -1.2392 1.9700 0.0186 C.ar 1 <0> -0.0147 3 C3 -2.4081 1.1971 0.0200 C.ar 1 <0> 0.3459 4 N1 -2.3034 -0.1243 0.0119 N.ar 1 <0> -0.5081 5 C4 -1.1175 -0.7006 0.0028 C.ar 1 <0> 0.3127 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5037 7 N3 -3.4708 2.0812 0.0299 N.am 1 <0> -0.6195 8 C5 -2.9845 3.3371 0.0344 C.2 1 <0> 0.6936 9 N4 -1.6374 3.3021 0.0278 N.am 1 <0> -0.6271 10 H1 -1.0480 4.0725 0.0298 H 1 <0> 0.4430 11 O1 -3.6591 4.3496 0.0431 O.2 1 <0> -0.5317 12 H2 0.9057 1.8847 0.0035 H 1 <0> 0.1795 13 H3 -1.0613 -1.7791 -0.0033 H 1 <0> 0.2122 14 H4 -4.4097 1.8377 0.0327 H 1 <0> 0.4448 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 9 1 5 2 3 ar 6 3 7 1 7 3 4 ar 8 4 5 ar 9 5 13 1 10 5 6 ar 11 7 8 am 12 7 14 1 13 8 9 am 14 8 11 2 15 9 10 1 @MOLECULE ZINC08738376 45 46 0 0 0 SMALL USER_CHARGES 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.3421 3.5196 1.2320 C.3 1 <0> 0.0855 2 C2 1.1461 3.0862 0.0045 C.3 1 <0> 0.1076 3 H1 2.1356 3.5421 0.0384 H 1 <0> 0.0944 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0861 5 H2 1.8408 1.2433 0.8809 H 1 <0> 0.0828 6 C4 2.0405 1.1301 -1.2633 C.3 1 <0> 0.0896 7 H3 2.0950 0.0422 -1.3012 H 1 <0> 0.0674 8 C5 1.2920 1.6489 -2.4950 C.3 1 <0> 0.0614 9 H4 0.3025 1.1938 -2.5383 H 1 <0> 0.0899 10 C6 1.1516 3.1700 -2.3939 C.3 1 <0> 0.2205 11 H5 0.5825 3.5400 -3.2467 H 1 <0> 0.0997 12 O1 0.4690 3.5047 -1.1839 O.3 1 <0> -0.3690 13 O2 2.4489 3.7692 -2.3906 O.3 1 <0> -0.3641 14 C7 2.4293 5.1979 -2.4127 C.3 1 <0> 0.0757 15 C8 3.8646 5.7278 -2.4070 C.3 1 <0> 0.1215 16 H6 4.4014 5.3141 -1.5533 H 1 <0> 0.0799 17 C9 3.8445 7.2553 -2.3063 C.3 1 <0> 0.0911 18 H7 3.3839 7.5522 -1.3641 H 1 <0> 0.0736 19 C10 5.2818 7.7818 -2.3618 C.3 1 <0> 0.0783 20 H8 5.8400 7.4093 -1.5029 H 1 <0> 0.0780 21 C11 5.9434 7.2930 -3.6540 C.3 1 <0> 0.0626 22 H9 6.9840 7.6170 -3.6756 H 1 <0> 0.0666 23 C12 5.8824 5.7641 -3.7027 C.3 1 <0> 0.2392 24 H10 6.4458 5.3511 -2.8659 H 1 <0> 0.0555 25 O3 4.5205 5.3400 -3.6159 O.3 1 <0> -0.3750 26 O4 6.4476 5.3035 -4.9317 O.3 1 <0> -0.5434 27 O5 5.2512 7.8347 -4.7808 O.3 1 <0> -0.5240 28 O6 5.2686 9.2106 -2.3424 O.3 1 <0> -0.5481 29 O7 3.0954 7.7959 -3.3966 O.3 1 <0> -0.5289 30 O8 2.0250 1.3144 -3.6752 O.3 1 <0> -0.5521 31 O9 3.3616 1.6744 -1.2402 O.3 1 <0> -0.5405 32 O10 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5461 33 O11 0.3103 4.9465 1.3011 O.3 1 <0> -0.5683 34 H11 -0.6754 3.1368 1.1535 H 1 <0> 0.0642 35 H12 0.8112 3.1226 2.1323 H 1 <0> 0.0601 36 H13 1.9191 5.5404 -3.3131 H 1 <0> 0.0687 37 H14 1.9019 5.5677 -1.5334 H 1 <0> 0.0749 38 H15 6.4415 4.3417 -5.0313 H 1 <0> 0.3939 39 H16 5.6151 7.5620 -5.6342 H 1 <0> 0.3802 40 H17 6.1472 9.6126 -2.3821 H 1 <0> 0.3855 41 H18 3.0412 8.7614 -3.3961 H 1 <0> 0.3838 42 H19 1.6080 1.6131 -4.4950 H 1 <0> 0.3869 43 H20 3.8968 1.4407 -2.0109 H 1 <0> 0.3904 44 H21 0.0021 -0.0041 0.0020 H 1 <0> 0.3815 45 H22 -0.1839 5.2928 2.0568 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 29 1 30 19 20 1 31 19 21 1 32 19 28 1 33 21 22 1 34 21 23 1 35 21 27 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03831332 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1215 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1113 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4231 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0674 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1257 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4215 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1036 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1293 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1137 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0916 22 H1 -4.0265 -4.0394 -5.1017 H 1 <0> 0.0683 23 C20 -2.1349 -3.1725 -5.6597 C.3 1 <0> -0.1500 24 C21 -4.1105 -3.4324 -7.1669 C.3 1 <0> -0.1148 25 C22 -3.6452 -4.8089 -7.6463 C.3 1 <0> -0.1221 26 C23 -4.0927 -5.0230 -9.0936 C.3 1 <0> -0.1150 27 C24 -3.6273 -6.3995 -9.5729 C.3 1 <0> -0.0920 28 H2 -3.9914 -7.1650 -8.8877 H 1 <0> 0.0678 29 C25 -2.0983 -6.4357 -9.6124 C.3 1 <0> -0.1500 30 C26 -4.1801 -6.6651 -10.9746 C.3 1 <0> -0.1152 31 C27 -3.8200 -8.0889 -11.4035 C.3 1 <0> -0.1225 32 C28 -4.3727 -8.3546 -12.8052 C.3 1 <0> -0.1155 33 C29 -4.0126 -9.7784 -13.2341 C.3 1 <0> -0.0984 34 C30 -4.7229 -10.7808 -12.3222 C.3 1 <0> -0.1497 35 C31 -4.4556 -10.0025 -14.6813 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0832 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1436 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0618 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0705 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0675 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0635 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0623 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0613 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0610 55 H22 -1.8162 -3.0199 -4.6285 H 1 <0> 0.0543 56 H23 -1.7284 -4.1135 -6.0302 H 1 <0> 0.0549 57 H24 -1.7715 -2.3514 -6.2776 H 1 <0> 0.0526 58 H25 -5.1976 -3.3764 -7.2232 H 1 <0> 0.0599 59 H26 -3.6737 -2.6603 -7.8003 H 1 <0> 0.0603 60 H27 -2.5581 -4.8648 -7.5900 H 1 <0> 0.0663 61 H28 -4.0821 -5.5809 -7.0129 H 1 <0> 0.0589 62 H29 -5.1798 -4.9670 -9.1499 H 1 <0> 0.0596 63 H30 -3.6558 -4.2509 -9.7270 H 1 <0> 0.0602 64 H31 -1.7343 -5.6702 -10.2976 H 1 <0> 0.0526 65 H32 -1.7045 -6.2465 -8.6138 H 1 <0> 0.0547 66 H33 -1.7668 -7.4163 -9.9539 H 1 <0> 0.0548 67 H34 -5.2642 -6.5517 -10.9652 H 1 <0> 0.0598 68 H35 -3.7465 -5.9534 -11.6771 H 1 <0> 0.0601 69 H36 -2.7359 -8.2023 -11.4130 H 1 <0> 0.0628 70 H37 -4.2536 -8.8006 -10.7010 H 1 <0> 0.0628 71 H38 -5.4568 -8.2412 -12.7958 H 1 <0> 0.0604 72 H39 -3.9391 -7.6428 -13.5077 H 1 <0> 0.0600 73 H40 -2.9343 -9.9189 -13.1583 H 1 <0> 0.0678 74 H41 -5.8011 -10.6403 -12.3980 H 1 <0> 0.0533 75 H42 -4.4663 -11.7951 -12.6278 H 1 <0> 0.0522 76 H43 -4.4072 -10.6211 -11.2912 H 1 <0> 0.0563 77 H44 -3.9496 -9.2884 -15.3310 H 1 <0> 0.0534 78 H45 -4.1990 -11.0169 -14.9869 H 1 <0> 0.0536 79 H46 -5.5338 -9.8620 -14.7571 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC00153019 21 21 0 0 0 SMALL USER_CHARGES 3-(2-hydroxyphenyl)propanoic acid @ATOM 1 C1 0.0397 -2.7702 -0.0132 C.ar 1 <0> -0.1291 2 C2 0.0184 -2.0736 -1.2076 C.ar 1 <0> -0.1212 3 C3 -0.0057 -0.6926 -1.2026 C.ar 1 <0> -0.1463 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1029 5 C5 0.0230 -0.7052 1.1987 C.ar 1 <0> -0.0914 6 C6 0.0417 -2.0867 1.1884 C.ar 1 <0> -0.1066 7 C7 0.0247 0.0393 2.5090 C.3 1 <0> -0.0580 8 C8 -1.4136 0.3805 2.9036 C.3 1 <0> -0.1471 9 C9 -1.4119 1.1250 4.2139 C.2 1 <0> 0.4607 10 O1 -0.3674 1.3587 4.7745 O.co2 1 <0> -0.6431 11 O2 -0.0164 1.3548 0.0095 O.3 1 <0> -0.4916 12 H1 0.0544 -3.8501 -0.0191 H 1 <0> 0.1205 13 H2 0.0165 -2.6099 -2.1450 H 1 <0> 0.1206 14 H3 -0.0268 -0.1490 -2.1357 H 1 <0> 0.1235 15 H4 0.0576 -2.6330 2.1199 H 1 <0> 0.1255 16 H5 0.4749 -0.5848 3.2809 H 1 <0> 0.0698 17 H6 0.6004 0.9589 2.4036 H 1 <0> 0.0719 18 H7 -1.8639 1.0046 2.1317 H 1 <0> 0.0680 19 H8 -1.9893 -0.5391 3.0090 H 1 <0> 0.0612 20 H9 0.8616 1.7601 0.0033 H 1 <0> 0.3859 21 O3 -2.5707 1.5284 4.7581 O.co2 1 <0> -0.7761 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 21 1 21 11 20 1 @MOLECULE ZINC01570484 24 23 0 0 0 SMALL USER_CHARGES 1-(2-aminopropanoylamino)ethylphosphonic acid @ATOM 1 C1 -2.2343 1.0162 -1.0204 C.3 1 <0> -0.1830 2 C2 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0139 3 H1 -0.3538 1.1885 -2.0571 H 1 <0> 0.1561 4 C3 -0.7931 3.0333 -1.0784 C.2 1 <0> 0.4703 5 O1 -0.1972 3.6148 -0.1966 O.2 1 <0> -0.5526 6 N1 -1.4533 3.7344 -2.0213 N.am 1 <0> -0.6357 7 C4 -1.4511 5.1989 -1.9810 C.3 1 <0> -0.4635 8 H2 -0.6690 5.5425 -1.3040 H 1 <0> 0.0870 9 C5 -1.1876 5.7472 -3.3849 C.3 1 <0> -0.1338 10 P1 -3.0702 5.7930 -1.3905 P.3 1 <0> 2.1818 11 O2 -3.2722 5.3631 0.0112 O.2 1 <0> -1.1393 12 H3 -2.6760 1.3546 -0.0831 H 1 <0> 0.0963 13 H4 -2.8159 1.4036 -1.8569 H 1 <0> 0.1155 14 H5 -2.2360 -0.0734 -1.0504 H 1 <0> 0.0850 15 H6 -1.9300 3.2694 -2.7266 H 1 <0> 0.4008 16 H7 -0.2195 5.3920 -3.7379 H 1 <0> 0.0203 17 H8 -1.9697 5.4036 -4.0619 H 1 <0> 0.0615 18 H9 -1.1859 6.8368 -3.3549 H 1 <0> 0.0794 19 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4320 20 H11 0.9253 1.3792 0.0006 H 1 <0> 0.4379 21 O3 -3.1137 7.4005 -1.4704 O.3 1 <0> -1.1748 22 O4 -4.2369 5.1780 -2.3139 O.3 1 <0> -1.1759 23 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6246 24 H12 -0.4761 1.3157 0.8986 H 1 <0> 0.4454 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 10 22 1 21 19 23 1 22 20 23 1 23 23 24 1 @MOLECULE ZINC13543134 23 24 0 0 0 SMALL USER_CHARGES 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one @ATOM 1 C1 3.2782 2.4186 -0.0155 C.2 1 <0> 0.0558 2 C2 2.5055 3.5189 -0.0025 C.2 1 <0> -0.1819 3 C3 1.1214 3.0542 0.0078 C.2 1 <0> -0.3309 4 C4 1.1733 1.6631 -0.0002 C.2 1 <0> 0.3758 5 N1 2.4812 1.3028 -0.0142 N.pl3 1 <0> -0.5578 6 H1 2.9367 0.3016 -0.0238 H 1 <0> 0.4614 7 N2 -0.0111 0.9658 0.0074 N.2 1 <0> -0.6047 8 C5 -1.1997 1.6226 0.0166 C.2 1 <0> 0.6623 9 N3 -1.2879 2.9353 0.0301 N.am 1 <0> -0.6550 10 C6 -0.1884 3.7068 0.0238 C.2 1 <0> 0.5844 11 O1 -0.2797 4.9243 0.0308 O.2 1 <0> -0.5431 12 N4 -2.3548 0.8878 0.0176 N.pl3 1 <0> -0.8388 13 C7 2.9758 4.9507 0.0001 C.3 1 <0> 0.0883 14 N5 2.9124 5.4844 1.3673 N.4 1 <0> -0.6824 15 H2 4.3581 2.4143 -0.0250 H 1 <0> 0.1864 16 H3 -3.3302 1.3964 0.0250 H 1 <0> 0.4442 17 H4 -2.3076 -0.2112 0.0110 H 1 <0> 0.4607 18 H5 4.0129 4.9966 -0.3638 H 1 <0> 0.1311 19 H6 2.3295 5.5502 -0.6579 H 1 <0> 0.1337 20 H7 3.2557 6.5295 1.3692 H 1 <0> 0.4547 21 H8 3.5587 4.8849 2.0252 H 1 <0> 0.4494 22 H9 1.8753 5.4384 1.7311 H 1 <0> 0.4567 23 H10 -2.2752 3.4201 0.0469 H 1 <0> 0.4495 @BOND 1 1 5 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 13 1 6 3 10 1 7 3 4 2 8 4 5 1 9 4 7 1 10 5 6 1 11 7 8 2 12 8 9 1 13 8 12 1 14 9 10 am 15 9 23 1 16 10 11 2 17 12 16 1 18 12 17 1 19 13 14 1 20 13 18 1 21 13 19 1 22 14 20 1 23 14 21 1 24 14 22 1 @MOLECULE ZINC01570485 24 23 0 0 0 SMALL USER_CHARGES 1-(2-aminopropanoylamino)ethylphosphonic acid @ATOM 1 C1 4.4826 6.3907 0.4037 C.3 1 <0> -0.1749 2 C2 4.3686 5.2373 1.4025 C.3 1 <0> 0.0094 3 H1 5.1331 4.4914 1.1849 H 1 <0> 0.1670 4 C3 3.0046 4.6068 1.2883 C.2 1 <0> 0.4761 5 O1 2.2637 4.5864 2.2482 O.2 1 <0> -0.5506 6 N1 2.6081 4.0657 0.1194 N.am 1 <0> -0.6375 7 C4 1.2821 3.4528 0.0083 C.3 1 <0> -0.4639 8 H2 0.6697 3.7555 0.8577 H 1 <0> 0.0874 9 C5 0.6155 3.9112 -1.2903 C.3 1 <0> -0.1321 10 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1826 11 O2 2.1794 1.2174 -1.2207 O.2 1 <0> -1.1399 12 H3 5.4692 6.8467 0.4863 H 1 <0> 0.0879 13 H4 4.3417 6.0104 -0.6081 H 1 <0> 0.1081 14 H5 3.7182 7.1366 0.6212 H 1 <0> 0.0816 15 H6 3.2007 4.0820 -0.6484 H 1 <0> 0.3983 16 H7 -0.3711 3.4552 -1.3729 H 1 <0> 0.0759 17 H8 0.5147 4.9965 -1.2835 H 1 <0> 0.0206 18 H9 1.2280 3.6085 -2.1396 H 1 <0> 0.0627 19 H10 4.4243 5.0192 3.4489 H 1 <0> 0.4472 20 H11 5.4666 6.1777 2.8682 H 1 <0> 0.4322 21 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1753 22 O4 2.2685 1.1664 1.3013 O.3 1 <0> -1.1762 23 N2 4.5400 5.7669 2.7668 N.4 1 <0> -0.6233 24 H12 3.8321 6.4903 2.9395 H 1 <0> 0.4367 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 10 22 1 21 19 23 1 22 20 23 1 23 23 24 1 @MOLECULE ZINC03831331 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1215 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1113 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4232 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0675 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1258 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4216 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1037 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1292 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1136 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0916 22 H1 -2.5934 -3.2579 -5.5141 H 1 <0> 0.0674 23 C20 -4.3606 -4.3861 -5.0192 C.3 1 <0> -0.1503 24 C21 -3.8965 -3.3157 -7.2285 C.3 1 <0> -0.1148 25 C22 -3.2177 -4.5757 -7.7693 C.3 1 <0> -0.1219 26 C23 -3.4511 -4.6732 -9.2782 C.3 1 <0> -0.1150 27 C24 -2.7723 -5.9332 -9.8190 C.3 1 <0> -0.0920 28 H2 -3.1284 -6.8031 -9.2671 H 1 <0> 0.0677 29 C25 -1.2567 -5.8081 -9.6511 C.3 1 <0> -0.1502 30 C26 -3.1093 -6.0974 -11.3024 C.3 1 <0> -0.1152 31 C27 -2.5349 -7.4206 -11.8124 C.3 1 <0> -0.1225 32 C28 -2.8719 -7.5848 -13.2958 C.3 1 <0> -0.1155 33 C29 -2.2975 -8.9080 -13.8058 C.3 1 <0> -0.0984 34 C30 -2.9958 -10.0726 -13.1008 C.3 1 <0> -0.1497 35 C31 -2.5254 -9.0149 -15.3150 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0833 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1436 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0617 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0706 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0673 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0595 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0661 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0618 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0605 55 H22 -3.9541 -5.3271 -5.3897 H 1 <0> 0.0550 56 H23 -4.1943 -4.3167 -3.9442 H 1 <0> 0.0552 57 H24 -5.4303 -4.3464 -5.2247 H 1 <0> 0.0530 58 H25 -4.9669 -3.3655 -7.4282 H 1 <0> 0.0604 59 H26 -3.4759 -2.4376 -7.7187 H 1 <0> 0.0597 60 H27 -2.1473 -4.5259 -7.5697 H 1 <0> 0.0624 61 H28 -3.6382 -5.4538 -7.2791 H 1 <0> 0.0627 62 H29 -4.5215 -4.7230 -9.4779 H 1 <0> 0.0598 63 H30 -3.0306 -3.7951 -9.7684 H 1 <0> 0.0600 64 H31 -0.9006 -4.9382 -10.2030 H 1 <0> 0.0526 65 H32 -1.0166 -5.6911 -8.5943 H 1 <0> 0.0548 66 H33 -0.7731 -6.7058 -10.0363 H 1 <0> 0.0548 67 H34 -4.1916 -6.0974 -11.4313 H 1 <0> 0.0598 68 H35 -2.6762 -5.2717 -11.8669 H 1 <0> 0.0601 69 H36 -1.4525 -7.4206 -11.6835 H 1 <0> 0.0628 70 H37 -2.9680 -8.2463 -11.2479 H 1 <0> 0.0627 71 H38 -3.9542 -7.5848 -13.4247 H 1 <0> 0.0604 72 H39 -2.4388 -6.7591 -13.8603 H 1 <0> 0.0600 73 H40 -1.2285 -8.9448 -13.5963 H 1 <0> 0.0678 74 H41 -4.0648 -10.0357 -13.3103 H 1 <0> 0.0533 75 H42 -2.5866 -11.0152 -13.4642 H 1 <0> 0.0522 76 H43 -2.8334 -9.9964 -12.0257 H 1 <0> 0.0563 77 H44 -2.0279 -8.1853 -15.8172 H 1 <0> 0.0534 78 H45 -2.1162 -9.9576 -15.6783 H 1 <0> 0.0536 79 H46 -3.5945 -8.9781 -15.5245 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC01570486 24 23 0 0 0 SMALL USER_CHARGES 1-(2-aminopropanoylamino)ethylphosphonic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1717 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0107 3 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.1586 4 C3 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4769 5 O1 1.8910 2.4339 -1.0374 O.2 1 <0> -0.5467 6 N1 2.1085 2.0843 1.1427 N.am 1 <0> -0.6388 7 C4 3.4829 2.5914 1.1323 C.3 1 <0> -0.4632 8 H2 3.8449 2.6386 0.1052 H 1 <0> 0.0873 9 C5 4.3782 1.6549 1.9461 C.3 1 <0> -0.1328 10 P1 3.5208 4.2592 1.8673 P.3 1 <0> 2.1840 11 O2 3.1445 4.1773 3.2963 O.2 1 <0> -1.1401 12 H3 0.5293 -0.3651 0.8851 H 1 <0> 0.1061 13 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0871 14 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0829 15 H6 1.7118 1.7751 1.9721 H 1 <0> 0.3985 16 H7 4.0161 1.6077 2.9731 H 1 <0> 0.0627 17 H8 4.3555 0.6577 1.5066 H 1 <0> 0.0211 18 H9 5.4007 2.0322 1.9384 H 1 <0> 0.0759 19 H10 -0.8128 3.0178 -1.1650 H 1 <0> 0.4475 20 H11 -0.2753 1.6996 -2.0248 H 1 <0> 0.4377 21 O3 5.0050 4.8694 1.7373 O.3 1 <0> -1.1754 22 O4 2.4794 5.2112 1.0919 O.3 1 <0> -1.1774 23 N2 -0.7516 2.0011 -1.1763 N.4 1 <0> -0.6244 24 H12 -1.7001 1.6082 -1.1670 H 1 <0> 0.4335 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 10 22 1 21 19 23 1 22 20 23 1 23 23 24 1 @MOLECULE ZINC01570487 24 23 0 0 0 SMALL USER_CHARGES 1-(2-aminopropanoylamino)ethylphosphonic acid @ATOM 1 C1 1.4464 -2.9451 3.0669 C.3 1 <0> -0.1745 2 C2 2.3469 -1.9785 2.2951 C.3 1 <0> 0.0141 3 H1 2.6058 -1.1343 2.9342 H 1 <0> 0.1502 4 C3 1.6180 -1.4793 1.0742 C.2 1 <0> 0.4732 5 O1 1.8480 -1.9683 -0.0116 O.2 1 <0> -0.5475 6 N1 0.7106 -0.4894 1.1889 N.am 1 <0> -0.6385 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.4643 8 H2 0.5123 -0.3556 -0.8948 H 1 <0> 0.0873 9 C5 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1319 10 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.1814 11 O2 -2.4371 -0.0611 1.1681 O.2 1 <0> -1.1399 12 H3 1.1875 -3.7893 2.4279 H 1 <0> 0.0943 13 H4 1.9736 -3.3062 3.9500 H 1 <0> 0.0830 14 H5 0.5367 -2.4285 3.3728 H 1 <0> 0.1180 15 H6 0.5267 -0.0982 2.0573 H 1 <0> 0.3985 16 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0200 17 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0759 18 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0628 19 H10 4.1124 -2.9629 2.6854 H 1 <0> 0.4325 20 H11 3.3594 -3.4621 1.2891 H 1 <0> 0.4431 21 O3 -2.4468 -0.2116 -1.3515 O.3 1 <0> -1.1759 22 O4 -1.6871 -2.2402 0.1385 O.3 1 <0> -1.1741 23 N2 3.5844 -2.6562 1.8701 N.4 1 <0> -0.6254 24 H12 4.1583 -2.0010 1.3263 H 1 <0> 0.4377 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 10 22 1 21 19 23 1 22 20 23 1 23 23 24 1 @MOLECULE ZINC03831330 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1215 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1113 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4232 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0675 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1257 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4215 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1036 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1292 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1137 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0916 22 H1 -4.0265 -4.0394 -5.1017 H 1 <0> 0.0682 23 C20 -2.1349 -3.1725 -5.6597 C.3 1 <0> -0.1502 24 C21 -4.1105 -3.4324 -7.1669 C.3 1 <0> -0.1148 25 C22 -3.6452 -4.8089 -7.6463 C.3 1 <0> -0.1219 26 C23 -4.0927 -5.0230 -9.0936 C.3 1 <0> -0.1150 27 C24 -3.6273 -6.3995 -9.5729 C.3 1 <0> -0.0920 28 H2 -2.5499 -6.4876 -9.4335 H 1 <0> 0.0676 29 C25 -4.3369 -7.4877 -8.7647 C.3 1 <0> -0.1500 30 C26 -3.9649 -6.5639 -11.0562 C.3 1 <0> -0.1152 31 C27 -3.3899 -7.8868 -11.5664 C.3 1 <0> -0.1226 32 C28 -3.7274 -8.0513 -13.0496 C.3 1 <0> -0.1155 33 C29 -3.1525 -9.3742 -13.5598 C.3 1 <0> -0.0984 34 C30 -3.8499 -10.5392 -12.8544 C.3 1 <0> -0.1496 35 C31 -3.3810 -9.4814 -15.0688 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0832 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1436 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0618 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0705 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0675 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0635 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0622 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0613 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0610 55 H22 -1.8162 -3.0199 -4.6285 H 1 <0> 0.0543 56 H23 -1.7284 -4.1135 -6.0302 H 1 <0> 0.0551 57 H24 -1.7715 -2.3514 -6.2776 H 1 <0> 0.0526 58 H25 -5.1976 -3.3764 -7.2232 H 1 <0> 0.0600 59 H26 -3.6737 -2.6603 -7.8003 H 1 <0> 0.0601 60 H27 -2.5581 -4.8648 -7.5900 H 1 <0> 0.0625 61 H28 -4.0821 -5.5809 -7.0129 H 1 <0> 0.0627 62 H29 -5.1798 -4.9670 -9.1499 H 1 <0> 0.0602 63 H30 -3.6558 -4.2509 -9.7270 H 1 <0> 0.0596 64 H31 -5.4144 -7.3995 -8.9041 H 1 <0> 0.0527 65 H32 -4.0054 -8.4683 -9.1062 H 1 <0> 0.0546 66 H33 -4.0965 -7.3705 -7.7080 H 1 <0> 0.0550 67 H34 -5.0473 -6.5646 -11.1846 H 1 <0> 0.0604 68 H35 -3.5325 -5.7380 -11.6209 H 1 <0> 0.0596 69 H36 -2.3075 -7.8862 -11.4379 H 1 <0> 0.0590 70 H37 -3.8223 -8.7128 -11.0016 H 1 <0> 0.0666 71 H38 -4.8099 -8.0520 -13.1780 H 1 <0> 0.0606 72 H39 -3.2951 -7.2254 -13.6144 H 1 <0> 0.0599 73 H40 -2.0834 -9.4104 -13.3507 H 1 <0> 0.0678 74 H41 -4.9190 -10.5030 -13.0634 H 1 <0> 0.0534 75 H42 -3.4403 -11.4816 -13.2179 H 1 <0> 0.0523 76 H43 -3.6871 -10.4628 -11.7793 H 1 <0> 0.0561 77 H44 -2.8842 -8.6515 -15.5714 H 1 <0> 0.0533 78 H45 -2.9715 -10.4238 -15.4323 H 1 <0> 0.0536 79 H46 -4.4502 -9.4452 -15.2779 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC03831329 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1214 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1114 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4232 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0674 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1257 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4216 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1037 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1292 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1137 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0917 22 H1 -2.5934 -3.2579 -5.5141 H 1 <0> 0.0675 23 C20 -4.3606 -4.3861 -5.0192 C.3 1 <0> -0.1502 24 C21 -3.8965 -3.3157 -7.2285 C.3 1 <0> -0.1148 25 C22 -3.2177 -4.5757 -7.7693 C.3 1 <0> -0.1221 26 C23 -3.4511 -4.6732 -9.2782 C.3 1 <0> -0.1150 27 C24 -2.7723 -5.9332 -9.8190 C.3 1 <0> -0.0922 28 H2 -1.7182 -5.9254 -9.5419 H 1 <0> 0.0677 29 C25 -3.4469 -7.1711 -9.2243 C.3 1 <0> -0.1499 30 C26 -2.8987 -5.9663 -11.3434 C.3 1 <0> -0.1152 31 C27 -2.1142 -7.1588 -11.8944 C.3 1 <0> -0.1227 32 C28 -2.2406 -7.1919 -13.4188 C.3 1 <0> -0.1155 33 C29 -1.4561 -8.3844 -13.9698 C.3 1 <0> -0.0984 34 C30 -2.0967 -9.6854 -13.4822 C.3 1 <0> -0.1496 35 C31 -1.4785 -8.3468 -15.4992 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0833 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1437 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0617 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0706 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0673 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0595 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0661 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0618 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0605 55 H22 -3.9541 -5.3271 -5.3897 H 1 <0> 0.0548 56 H23 -4.1943 -4.3167 -3.9442 H 1 <0> 0.0552 57 H24 -5.4303 -4.3464 -5.2247 H 1 <0> 0.0531 58 H25 -4.9669 -3.3655 -7.4282 H 1 <0> 0.0606 59 H26 -3.4759 -2.4376 -7.7187 H 1 <0> 0.0595 60 H27 -2.1473 -4.5259 -7.5697 H 1 <0> 0.0586 61 H28 -3.6382 -5.4538 -7.2791 H 1 <0> 0.0666 62 H29 -4.5215 -4.7230 -9.4779 H 1 <0> 0.0603 63 H30 -3.0306 -3.7951 -9.7684 H 1 <0> 0.0595 64 H31 -4.5010 -7.1788 -9.5015 H 1 <0> 0.0528 65 H32 -2.9633 -8.0687 -9.6096 H 1 <0> 0.0546 66 H33 -3.3568 -7.1475 -8.1383 H 1 <0> 0.0548 67 H34 -3.9488 -6.0637 -11.6189 H 1 <0> 0.0604 68 H35 -2.4974 -5.0431 -11.7614 H 1 <0> 0.0596 69 H36 -1.0641 -7.0615 -11.6189 H 1 <0> 0.0590 70 H37 -2.5154 -8.0821 -11.4764 H 1 <0> 0.0666 71 H38 -3.2907 -7.2892 -13.6943 H 1 <0> 0.0606 72 H39 -1.8393 -6.2687 -13.8368 H 1 <0> 0.0599 73 H40 -0.4249 -8.3338 -13.6201 H 1 <0> 0.0678 74 H41 -3.1279 -9.7360 -13.8318 H 1 <0> 0.0534 75 H42 -1.5378 -10.5350 -13.8747 H 1 <0> 0.0523 76 H43 -2.0808 -9.7122 -12.3926 H 1 <0> 0.0561 77 H44 -1.0221 -7.4199 -15.8465 H 1 <0> 0.0533 78 H45 -0.9196 -9.1963 -15.8917 H 1 <0> 0.0536 79 H46 -2.5096 -8.3974 -15.8488 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC18140538 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0466 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0865 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1165 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0469 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1297 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0355 7 H3 -0.8859 -2.4847 -0.8453 H 1 <0> 0.1358 8 C5 -2.8374 -2.5699 0.0141 C.2 1 <0> 0.3262 9 O1 -3.3648 -2.8666 1.0591 O.2 1 <0> -0.4247 10 C6 -3.5968 -2.7111 -1.2799 C.3 1 <0> 0.0836 11 O2 -4.9082 -3.2109 -1.0105 O.3 1 <0> -0.7398 12 P1 -5.9965 -3.4848 -2.1650 P.3 1 <0> 2.1229 13 O3 -6.2024 -2.1808 -3.0085 O.2 1 <0> -1.1848 14 O4 -5.4890 -4.6360 -3.0985 O.3 1 <0> -1.1839 15 O5 -7.3571 -3.9041 -1.5112 O.3 1 <0> -1.1624 16 O6 -0.7674 -2.4394 1.2168 O.3 1 <0> -0.5239 17 O7 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5415 18 O8 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5298 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5675 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0592 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0553 22 H6 -3.6715 -1.7381 -1.7654 H 1 <0> 0.0711 23 H7 -3.0712 -3.4051 -1.9358 H 1 <0> 0.0690 24 H8 -1.1894 -2.0946 2.0156 H 1 <0> 0.3683 25 H9 -1.9133 -0.1959 1.8244 H 1 <0> 0.3674 26 H10 0.1188 -0.2046 2.0138 H 1 <0> 0.3621 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 24 1 24 17 25 1 25 18 26 1 26 19 27 1 @MOLECULE ZINC04073895 70 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0015 1.5259 0.0047 C.3 1 <0> -0.1569 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0813 3 H1 0.4246 -0.3647 -0.9358 H 1 <0> 0.0721 4 C3 -1.4319 -0.5177 0.1462 C.3 1 <0> -0.1154 5 C4 -2.2449 -0.1127 -1.0850 C.3 1 <0> -0.1223 6 C5 -3.6789 -0.6263 -0.9408 C.3 1 <0> -0.1152 7 C6 -4.4920 -0.2213 -2.1720 C.3 1 <0> -0.0982 8 C7 -5.8888 -0.8397 -2.0867 C.3 1 <0> -0.1492 9 C8 -4.6115 1.3031 -2.2253 C.3 1 <0> -0.1494 10 C9 0.8465 -0.5142 1.1715 C.3 1 <0> -0.0728 11 H2 0.3790 -0.2600 2.1227 H 1 <0> 0.0732 12 C10 1.0694 -2.0473 1.0609 C.3 1 <0> -0.1175 13 C11 2.5182 -2.3137 1.5401 C.3 1 <0> -0.1165 14 C12 3.0500 -0.9574 1.9907 C.3 1 <0> -0.0813 15 H3 2.7967 -0.7914 3.0378 H 1 <0> 0.0723 16 C13 2.2699 0.0494 1.0990 C.3 1 <0> -0.0545 17 C14 2.4664 1.4300 1.6969 C.3 1 <0> -0.1126 18 C15 3.9631 1.7681 1.5886 C.3 1 <0> -0.1199 19 C16 4.8188 0.7254 2.2981 C.3 1 <0> -0.0650 20 H4 4.5992 0.7531 3.3654 H 1 <0> 0.0730 21 C17 4.5268 -0.7000 1.7738 C.3 1 <0> -0.0579 22 H5 4.7549 -0.7552 0.7094 H 1 <0> 0.1004 23 C18 5.3632 -1.6941 2.5296 C.2 1 <0> -0.0928 24 C19 6.5653 -1.3700 3.0023 C.2 1 <0> -0.1575 25 C20 7.1183 -0.0307 2.8116 C.2 1 <0> 0.0296 26 C21 8.3498 0.2654 3.2910 C.2 1 <0> -0.2491 27 C22 8.9106 1.5441 3.1476 C.2 1 <0> 0.3869 28 O1 10.0243 1.7635 3.5800 O.2 1 <0> -0.4702 29 C23 8.1465 2.6475 2.4626 C.3 1 <0> -0.1715 30 C24 6.6445 2.3977 2.6358 C.3 1 <0> -0.1063 31 C25 6.3040 1.0250 2.0879 C.3 1 <0> -0.0333 32 C26 6.6302 0.9756 0.5939 C.3 1 <0> -0.1466 33 C27 2.7893 -0.0007 -0.3393 C.3 1 <0> -0.1500 34 H6 0.9973 1.8920 -0.2329 H 1 <0> 0.0639 35 H7 -0.7086 1.8889 -0.7412 H 1 <0> 0.0540 36 H8 -0.2959 1.8868 0.9903 H 1 <0> 0.0534 37 H9 -1.4216 -1.6042 0.2335 H 1 <0> 0.0606 38 H10 -1.8845 -0.0857 1.0388 H 1 <0> 0.0591 39 H11 -2.2552 0.9738 -1.1723 H 1 <0> 0.0666 40 H12 -1.7923 -0.5446 -1.9775 H 1 <0> 0.0584 41 H13 -3.6686 -1.7127 -0.8535 H 1 <0> 0.0595 42 H14 -4.1316 -0.1943 -0.0482 H 1 <0> 0.0602 43 H15 -3.9909 -0.5781 -3.0718 H 1 <0> 0.0676 44 H16 -6.3899 -0.4828 -1.1869 H 1 <0> 0.0536 45 H17 -6.4680 -0.5511 -2.9639 H 1 <0> 0.0535 46 H18 -5.8037 -1.9257 -2.0487 H 1 <0> 0.0533 47 H19 -5.1125 1.6600 -1.3255 H 1 <0> 0.0532 48 H20 -3.6163 1.7437 -2.2860 H 1 <0> 0.0561 49 H21 -5.1907 1.5917 -3.1024 H 1 <0> 0.0521 50 H22 0.3610 -2.5753 1.6993 H 1 <0> 0.0607 51 H23 0.9525 -2.3687 0.0259 H 1 <0> 0.0647 52 H24 2.5170 -3.0151 2.3745 H 1 <0> 0.0619 53 H25 3.1217 -2.7025 0.7199 H 1 <0> 0.0644 54 H26 1.8800 2.1616 1.1410 H 1 <0> 0.0773 55 H27 2.1618 1.4275 2.7435 H 1 <0> 0.0625 56 H28 4.2454 1.8056 0.5364 H 1 <0> 0.0725 57 H29 4.1422 2.7440 2.0401 H 1 <0> 0.0661 58 H30 4.9815 -2.6911 2.6929 H 1 <0> 0.1205 59 H31 7.1420 -2.1105 3.5368 H 1 <0> 0.1230 60 H32 8.9153 -0.5028 3.7974 H 1 <0> 0.1306 61 H33 8.4107 3.6059 2.9097 H 1 <0> 0.0950 62 H34 8.3943 2.6582 1.4012 H 1 <0> 0.1024 63 H35 6.3867 2.4395 3.6941 H 1 <0> 0.0717 64 H36 6.0826 3.1558 2.0903 H 1 <0> 0.0842 65 H37 6.0322 1.7190 0.0667 H 1 <0> 0.0708 66 H38 7.6887 1.1893 0.4459 H 1 <0> 0.0609 67 H39 6.4019 -0.0166 0.2048 H 1 <0> 0.0629 68 H40 2.1537 0.6140 -0.9767 H 1 <0> 0.0619 69 H41 3.8106 0.3790 -0.3702 H 1 <0> 0.0606 70 H42 2.7736 -1.0307 -0.6956 H 1 <0> 0.0563 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 31 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 2 52 23 58 1 53 24 25 1 54 24 59 1 55 25 31 1 56 25 26 2 57 26 27 1 58 26 60 1 59 27 28 2 60 27 29 1 61 29 30 1 62 29 61 1 63 29 62 1 64 30 31 1 65 30 63 1 66 30 64 1 67 31 32 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE ZINC25723415 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1344 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0574 3 C3 -1.4158 -0.5376 0.0743 C.3 1 <0> -0.1029 4 C4 -2.0776 0.1004 1.3058 C.3 1 <0> -0.1220 5 C5 -1.2987 -0.1970 2.5836 C.3 1 <0> -0.0676 6 H1 -1.3515 -1.2659 2.7906 H 1 <0> 0.0698 7 C6 0.1752 0.2165 2.4630 C.3 1 <0> -0.0776 8 H2 0.2494 1.2951 2.3244 H 1 <0> 0.0909 9 C7 0.7514 -0.5272 1.2569 C.3 1 <0> -0.0831 10 H3 0.6125 -1.6031 1.3628 H 1 <0> 0.0774 11 C8 2.2067 -0.1924 0.9110 C.3 1 <0> -0.1133 12 C9 2.3039 -0.5736 -0.5914 C.3 1 <0> -0.1572 13 C10 0.8625 -0.5030 -1.1542 C.3 1 <0> 0.1103 14 H4 0.5320 -1.4921 -1.4715 H 1 <0> 0.0565 15 O1 0.8024 0.4146 -2.2480 O.3 1 <0> -0.5597 16 C11 0.9157 -0.1994 3.7375 C.3 1 <0> -0.1135 17 C12 0.3625 0.5958 4.9221 C.3 1 <0> -0.0989 18 C13 -1.1397 0.3895 4.9907 C.2 1 <0> -0.0007 19 C14 -1.6676 0.0665 6.1711 C.2 1 <0> -0.2483 20 C15 -3.1160 -0.1283 6.2982 C.2 1 <0> 0.3598 21 O2 -3.5965 -0.7741 7.2060 O.2 1 <0> -0.4476 22 C16 -3.9807 0.5206 5.2350 C.3 1 <0> 0.0675 23 H5 -5.0043 0.1548 5.3159 H 1 <0> 0.0830 24 C17 -3.3979 0.1371 3.8755 C.3 1 <0> -0.1044 25 C18 -1.9353 0.5691 3.7501 C.3 1 <0> -0.0260 26 C19 -1.9191 2.0586 3.4006 C.3 1 <0> -0.1487 27 O3 -3.9588 1.9408 5.3913 O.3 1 <0> -0.5370 28 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0537 29 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0594 30 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0617 31 H9 -1.9632 -0.2607 -0.8268 H 1 <0> 0.0672 32 H10 -1.3995 -1.6222 0.1815 H 1 <0> 0.0621 33 H11 -2.1276 1.1799 1.1632 H 1 <0> 0.0769 34 H12 -3.0901 -0.2904 1.4077 H 1 <0> 0.0641 35 H13 2.4020 0.8706 1.0526 H 1 <0> 0.0709 36 H14 2.8929 -0.7943 1.5068 H 1 <0> 0.0659 37 H15 2.9456 0.1342 -1.1162 H 1 <0> 0.0725 38 H16 2.6974 -1.5847 -0.6961 H 1 <0> 0.0665 39 H17 1.3308 0.1496 -3.0133 H 1 <0> 0.3751 40 H18 0.7681 -1.2649 3.9134 H 1 <0> 0.0653 41 H19 1.9798 0.0081 3.6247 H 1 <0> 0.0721 42 H20 0.8222 0.2432 5.8454 H 1 <0> 0.0774 43 H21 0.5800 1.6550 4.7846 H 1 <0> 0.0859 44 H22 -1.0291 -0.0514 7.0341 H 1 <0> 0.1337 45 H23 -3.4588 -0.9445 3.7551 H 1 <0> 0.0811 46 H24 -3.9842 0.6143 3.0902 H 1 <0> 0.0916 47 H25 -2.4886 2.2234 2.4859 H 1 <0> 0.0644 48 H26 -2.3671 2.6278 4.2151 H 1 <0> 0.0802 49 H27 -0.8901 2.3857 3.2518 H 1 <0> 0.0559 50 H28 -4.2875 2.2474 6.2476 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 1 29 13 15 1 30 15 39 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 42 1 36 17 43 1 37 18 25 1 38 18 19 2 39 19 20 1 40 19 44 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 24 1 45 22 27 1 46 24 25 1 47 24 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC18185147 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0497 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0822 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1240 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0075 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1427 6 C4 -1.4201 -2.0355 0.0022 C.2 1 <0> 0.3251 7 O1 -2.0336 -2.5767 0.8904 O.2 1 <0> -0.4412 8 O2 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5403 9 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5472 10 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.5659 11 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0595 12 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 13 H5 -0.8649 -2.6283 -0.7097 H 1 <0> 0.1077 14 H6 -1.9133 -0.1959 1.8244 H 1 <0> 0.3801 15 H7 0.1188 -0.2046 2.0138 H 1 <0> 0.3746 16 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 13 1 13 8 14 1 14 9 15 1 15 10 16 1 @MOLECULE ZINC00057378 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1538 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1018 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1368 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0945 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1014 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0619 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1481 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0381 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5989 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4120 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0504 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> -0.0844 13 C11 -0.7154 -4.7873 -1.4519 C.3 1 <0> -0.1841 14 C12 -1.1393 -5.0963 -2.8647 C.2 1 <0> 0.4876 15 O1 -0.7193 -4.4207 -3.7887 O.co2 1 <0> -0.6992 16 O2 -1.9022 -6.0217 -3.0836 O.co2 1 <0> -0.7106 17 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1197 18 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1208 19 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1151 20 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1228 21 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1683 22 H7 1.1742 -4.1414 0.4036 H 1 <0> 0.0634 23 H8 -0.2127 -3.0396 0.5787 H 1 <0> 0.0638 24 H9 -0.2717 -2.7231 -1.8800 H 1 <0> 0.0585 25 H10 1.1152 -3.8250 -2.0551 H 1 <0> 0.0570 26 H11 -0.2076 -5.6533 -1.0273 H 1 <0> 0.0546 27 H12 -1.5945 -4.5514 -0.8522 H 1 <0> 0.0550 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 21 1 17 9 10 1 18 11 12 1 19 11 22 1 20 11 23 1 21 12 13 1 22 12 24 1 23 12 25 1 24 13 14 1 25 13 26 1 26 13 27 1 27 14 15 2 28 14 16 1 @MOLECULE ZINC05192324 26 26 0 0 0 SMALL USER_CHARGES 2-(aminomethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 1.2791 2.0260 0.0007 C.3 1 <0> 0.0323 2 C2 2.0458 1.6014 1.2560 C.3 1 <0> 0.0354 3 H1 3.0505 2.0232 1.2303 H 1 <0> 0.0836 4 C3 2.1334 0.0727 1.2986 C.3 1 <0> 0.0843 5 H2 2.7004 -0.2855 0.4394 H 1 <0> 0.0911 6 C4 0.7175 -0.5102 1.2573 C.3 1 <0> 0.1146 7 H3 0.1670 -0.1932 2.1431 H 1 <0> 0.1030 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2709 9 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3893 10 C6 -1.4332 -0.5337 -0.0161 C.3 1 <0> -0.0067 11 O2 0.6948 -0.4649 -1.1598 O.3 1 <0> -0.5354 12 O3 0.7879 -1.9371 1.2242 O.3 1 <0> -0.5550 13 O4 2.7834 -0.3354 2.5040 O.3 1 <0> -0.5515 14 O5 1.3593 2.0730 2.4172 O.3 1 <0> -0.5465 15 H4 1.8242 1.7010 -0.8855 H 1 <0> 0.0829 16 H5 1.1765 3.1110 -0.0129 H 1 <0> 0.1203 17 H6 -1.4182 -1.6236 -0.0221 H 1 <0> 0.1674 18 H7 -1.9613 -0.1825 0.8703 H 1 <0> 0.1530 19 H8 -1.6136 -0.3047 -2.0541 H 1 <0> 0.4326 20 H9 -3.0703 -0.3832 -1.2554 H 1 <0> 0.4479 21 H10 0.2966 -0.1804 -1.9938 H 1 <0> 0.3751 22 H11 1.2299 -2.3269 1.9909 H 1 <0> 0.4065 23 H12 3.6861 -0.0014 2.5966 H 1 <0> 0.3947 24 H13 1.2673 3.0348 2.4562 H 1 <0> 0.3865 25 N1 -2.1187 -0.0218 -1.2159 N.4 1 <0> -0.6445 26 H14 -2.1511 1.0036 -1.1744 H 1 <0> 0.4468 @BOND 1 1 9 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 10 17 1 18 10 18 1 19 10 25 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 19 25 1 25 20 25 1 26 25 26 1 @MOLECULE ZINC38145808 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3733 0.0096 C.ar 1 <0> -0.0953 2 C2 1.1861 2.0890 0.0020 C.ar 1 <0> -0.0407 3 C3 2.4053 1.4009 -0.0134 C.ar 1 <0> -0.1124 4 C4 2.4145 0.0204 -0.0209 C.ar 1 <0> 0.0755 5 C5 1.2117 -0.6856 -0.0137 C.ar 1 <0> 0.0752 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1272 7 O1 1.2237 -2.0437 -0.0220 O.3 1 <0> -0.4892 8 O2 3.5969 -0.6514 -0.0358 O.3 1 <0> -0.4887 9 C7 1.1693 3.5585 0.0095 C.2 1 <0> -0.0550 10 C8 -0.0083 4.2205 0.0239 C.2 1 <0> -0.1350 11 C9 -0.0245 5.6381 0.0312 C.2 1 <0> 0.4899 12 O3 1.0220 6.2584 0.0245 O.2 1 <0> -0.5240 13 O4 -1.2006 6.2993 0.0455 O.3 1 <0> -0.3020 14 C10 -1.1422 7.7271 0.0522 C.3 1 <0> 0.0440 15 H1 -0.2429 8.0564 -0.4685 H 1 <0> 0.0962 16 C11 -1.1083 8.2219 1.4752 C.2 1 <0> 0.5001 17 O5 -0.9654 9.4109 1.7040 O.co2 1 <0> -0.6932 18 O6 -1.2239 7.4331 2.3977 O.co2 1 <0> -0.6829 19 C12 -2.3762 8.2914 -0.6548 C.3 1 <0> 0.0440 20 H2 -2.2889 9.3754 -0.7283 H 1 <0> 0.0963 21 O7 -3.5475 7.9575 0.0926 O.3 1 <0> -0.3020 22 C13 -4.5845 8.8181 0.0231 C.2 1 <0> 0.4899 23 O8 -4.4952 9.8246 -0.6542 O.2 1 <0> -0.5239 24 C14 -5.7780 8.5492 0.7395 C.2 1 <0> -0.1349 25 C15 -6.8163 9.4108 0.6699 C.2 1 <0> -0.0550 26 C16 -8.0534 9.1321 1.4124 C.ar 1 <0> -0.0406 27 C17 -9.1327 10.0207 1.3372 C.ar 1 <0> -0.1124 28 C18 -10.2925 9.7532 2.0367 C.ar 1 <0> 0.0755 29 C19 -10.3871 8.6006 2.8162 C.ar 1 <0> 0.0751 30 C20 -9.3171 7.7189 2.8919 C.ar 1 <0> -0.1271 31 C21 -8.1583 7.9747 2.1923 C.ar 1 <0> -0.0954 32 O9 -11.5291 8.3400 3.5037 O.3 1 <0> -0.4893 33 O10 -11.3429 10.6141 1.9660 O.3 1 <0> -0.4887 34 C22 -2.4771 7.7005 -2.0374 C.2 1 <0> 0.5001 35 O11 -3.4164 6.9782 -2.3246 O.co2 1 <0> -0.6829 36 O12 -1.6194 7.9448 -2.8688 O.co2 1 <0> -0.6932 37 H3 -0.9589 1.9007 0.0259 H 1 <0> 0.1431 38 H4 3.3361 1.9486 -0.0197 H 1 <0> 0.1390 39 H5 -0.9266 -0.5553 0.0079 H 1 <0> 0.1359 40 H6 1.2356 -2.4423 0.8590 H 1 <0> 0.3828 41 H7 3.9473 -0.8504 0.8433 H 1 <0> 0.3834 42 H8 2.0983 4.1092 0.0036 H 1 <0> 0.1409 43 H9 -0.9373 3.6698 0.0298 H 1 <0> 0.1394 44 H10 -5.8573 7.6556 1.3408 H 1 <0> 0.1394 45 H11 -6.7370 10.3044 0.0685 H 1 <0> 0.1409 46 H12 -9.0581 10.9133 0.7338 H 1 <0> 0.1390 47 H13 -9.3951 6.8281 3.4975 H 1 <0> 0.1359 48 H14 -7.3294 7.2847 2.2492 H 1 <0> 0.1432 49 H15 -12.1768 7.8206 3.0080 H 1 <0> 0.3828 50 H16 -11.9636 10.4193 1.2505 H 1 <0> 0.3834 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 39 1 13 7 40 1 14 8 41 1 15 9 10 2 16 9 42 1 17 10 11 1 18 10 43 1 19 11 12 2 20 11 13 1 21 13 14 1 22 14 15 1 23 14 16 1 24 14 19 1 25 16 17 2 26 16 18 1 27 19 20 1 28 19 21 1 29 19 34 1 30 21 22 1 31 22 23 2 32 22 24 1 33 24 25 2 34 24 44 1 35 25 26 1 36 25 45 1 37 26 31 ar 38 26 27 ar 39 27 28 ar 40 27 46 1 41 28 29 ar 42 28 33 1 43 29 30 ar 44 29 32 1 45 30 31 ar 46 30 47 1 47 31 48 1 48 32 49 1 49 33 50 1 50 34 35 2 51 34 36 1 @MOLECULE ZINC59206975 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1650 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5020 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5712 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6846 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0748 6 H1 0.6223 -2.4962 -0.3427 H 1 <0> 0.0727 7 C4 0.6239 -2.6311 -2.4927 C.3 1 <0> -0.0813 8 C5 2.0915 -2.2059 -2.5719 C.3 1 <0> -0.7325 9 P1 2.8112 -2.7953 -4.1397 P.3 1 <0> 2.3309 10 O2 1.9574 -2.2853 -5.3221 O.2 1 <0> -1.0860 11 C6 4.5135 -2.1636 -4.3024 C.3 1 <0> -0.7834 12 O3 2.8321 -4.3401 -4.1482 O.3 1 <0> -1.0864 13 C7 -1.3873 -2.6587 -1.0424 C.2 1 <0> 0.4959 14 O4 -2.3325 -1.8937 -1.1316 O.co2 1 <0> -0.6980 15 O5 -1.5806 -3.8461 -0.8444 O.co2 1 <0> -0.6984 16 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0790 17 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0752 18 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0822 19 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3918 20 H6 0.5577 -3.7182 -2.5370 H 1 <0> 0.0880 21 H7 0.0749 -2.1993 -3.3295 H 1 <0> 0.0719 22 H8 2.1578 -1.1189 -2.5277 H 1 <0> 0.0601 23 H9 2.6405 -2.6378 -1.7351 H 1 <0> 0.0646 24 H10 5.1158 -2.5234 -3.4682 H 1 <0> 0.0598 25 H11 4.9437 -2.5160 -5.2398 H 1 <0> 0.0784 26 H12 4.4987 -1.0737 -4.2964 H 1 <0> 0.0594 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 6 1 10 5 7 1 11 5 13 1 12 7 8 1 13 7 20 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 10 2 19 9 11 1 20 9 12 1 21 11 24 1 22 11 25 1 23 11 26 1 24 13 14 2 25 13 15 1 @MOLECULE ZINC12496137 51 52 0 0 0 SMALL USER_CHARGES (2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-3,4-diol @ATOM 1 C1 -1.0697 -0.5877 -1.9019 C.3 1 <0> 0.0281 2 O1 -0.6646 -0.4861 -0.5353 O.3 1 <0> -0.3713 3 C2 0.6636 0.0103 -0.3582 C.3 1 <0> 0.0758 4 H1 1.2767 -0.2767 -1.2125 H 1 <0> 0.0794 5 C3 1.2624 -0.5761 0.9230 C.3 1 <0> 0.0908 6 H2 0.6259 -0.3227 1.7708 H 1 <0> 0.0875 7 O2 2.5684 -0.0336 1.1285 O.3 1 <0> -0.3648 8 C4 2.5917 1.3861 1.2900 C.3 1 <0> 0.2091 9 H3 3.6165 1.7157 1.4613 H 1 <0> 0.1321 10 C5 2.0463 2.0513 0.0236 C.3 1 <0> 0.0624 11 H4 2.6883 1.8055 -0.8223 H 1 <0> 0.0874 12 C6 0.6283 1.5374 -0.2435 C.3 1 <0> 0.0963 13 H5 -0.0253 1.8262 0.5796 H 1 <0> 0.0814 14 O3 0.1389 2.0972 -1.4638 O.3 1 <0> -0.5572 15 O4 2.0145 3.4685 0.2045 O.3 1 <0> -0.5469 16 O5 1.7801 1.7519 2.4078 O.3 1 <0> -0.3642 17 C7 2.3536 1.4233 3.6748 C.3 1 <0> 0.0768 18 H6 2.9203 0.4963 3.5887 H 1 <0> 0.0900 19 C8 1.2398 1.2478 4.7104 C.3 1 <0> 0.1026 20 H7 0.6476 2.1612 4.7658 H 1 <0> 0.0864 21 O6 1.8182 0.9764 5.9887 O.3 1 <0> -0.3649 22 C9 2.6610 2.0201 6.4812 C.3 1 <0> 0.2097 23 H8 3.0436 1.7450 7.4641 H 1 <0> 0.1083 24 C10 3.8318 2.2267 5.5167 C.3 1 <0> 0.0612 25 H9 4.4291 1.3162 5.4686 H 1 <0> 0.0889 26 C11 3.2843 2.5539 4.1241 C.3 1 <0> 0.0981 27 H10 2.7283 3.4907 4.1617 H 1 <0> 0.0847 28 O7 4.3682 2.6761 3.2009 O.3 1 <0> -0.5619 29 O8 4.6443 3.3085 5.9768 O.3 1 <0> -0.5482 30 O9 1.9091 3.2310 6.5843 O.3 1 <0> -0.3871 31 C12 0.9295 3.2201 7.6246 C.3 1 <0> 0.0285 32 C13 0.3401 0.0806 4.2993 C.3 1 <0> 0.0887 33 O10 -0.7443 -0.0333 5.2229 O.3 1 <0> -0.5654 34 C14 1.3567 -2.0976 0.7922 C.3 1 <0> 0.0876 35 O11 1.8059 -2.6550 2.0289 O.3 1 <0> -0.5654 36 H11 -2.0886 -0.9718 -1.9512 H 1 <0> 0.0873 37 H12 -1.0299 0.3973 -2.3668 H 1 <0> 0.0631 38 H13 -0.3997 -1.2662 -2.4300 H 1 <0> 0.0402 39 H14 0.0900 3.0630 -1.4618 H 1 <0> 0.3888 40 H15 2.8804 3.8624 0.3781 H 1 <0> 0.3875 41 H16 4.9983 3.3748 3.4243 H 1 <0> 0.3904 42 H17 5.0209 3.1710 6.8567 H 1 <0> 0.3865 43 H18 0.2180 2.4140 7.4453 H 1 <0> 0.0545 44 H19 1.4210 3.0639 8.5849 H 1 <0> 0.0436 45 H20 0.4022 4.1740 7.6372 H 1 <0> 0.0892 46 H21 -0.0524 0.2595 3.2983 H 1 <0> 0.0679 47 H22 0.9189 -0.8431 4.3028 H 1 <0> 0.0620 48 H23 -1.3567 -0.7546 5.0235 H 1 <0> 0.3832 49 H24 0.3751 -2.5026 0.5463 H 1 <0> 0.0731 50 H25 2.0628 -2.3512 0.0016 H 1 <0> 0.0545 51 H26 1.8890 -3.6184 2.0189 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 34 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 16 1 16 10 11 1 17 10 12 1 18 10 15 1 19 12 13 1 20 12 14 1 21 14 39 1 22 15 40 1 23 16 17 1 24 17 18 1 25 17 26 1 26 17 19 1 27 19 20 1 28 19 21 1 29 19 32 1 30 21 22 1 31 22 23 1 32 22 24 1 33 22 30 1 34 24 25 1 35 24 26 1 36 24 29 1 37 26 27 1 38 26 28 1 39 28 41 1 40 29 42 1 41 30 31 1 42 31 43 1 43 31 44 1 44 31 45 1 45 32 33 1 46 32 46 1 47 32 47 1 48 33 48 1 49 34 35 1 50 34 49 1 51 34 50 1 52 35 51 1 @MOLECULE ZINC04340309 56 59 0 0 0 SMALL USER_CHARGES 11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 2.3667 9.4229 -1.0879 C.3 1 <0> -0.1472 2 C2 0.9943 9.1647 -0.4628 C.3 1 <0> -0.0222 3 C3 0.0086 10.0449 -1.1804 C.3 1 <0> -0.1085 4 C4 -1.1703 10.4841 -0.3129 C.3 1 <0> -0.1595 5 C5 -0.6038 11.1416 0.9317 C.2 1 <0> 0.3895 6 O1 -0.9504 12.2482 1.2888 O.2 1 <0> -0.4568 7 C6 0.3902 10.3578 1.6785 C.2 1 <0> -0.2430 8 C7 1.1007 9.4360 1.0343 C.2 1 <0> -0.0248 9 C8 2.0961 8.5976 1.8184 C.3 1 <0> -0.0963 10 C9 1.7798 7.1231 1.5422 C.3 1 <0> -0.1116 11 C10 1.7971 6.8591 0.0366 C.3 1 <0> -0.0782 12 H1 2.7674 7.1283 -0.3807 H 1 <0> 0.1027 13 C11 0.6999 7.6784 -0.6666 C.3 1 <0> -0.0613 14 H2 -0.2587 7.4474 -0.2020 H 1 <0> 0.0799 15 C12 0.6221 7.3726 -2.1593 C.3 1 <0> 0.1151 16 H3 -0.2288 7.9028 -2.5871 H 1 <0> 0.0625 17 C13 0.4585 5.8670 -2.4218 C.3 1 <0> -0.1467 18 C14 1.6346 5.1664 -1.7690 C.3 1 <0> -0.0371 19 C15 1.5122 5.3942 -0.2382 C.3 1 <0> -0.0864 20 H4 0.5122 5.1318 0.1071 H 1 <0> 0.0784 21 C16 2.5429 4.3997 0.3073 C.3 1 <0> -0.1088 22 C17 2.3157 3.1435 -0.5772 C.3 1 <0> -0.1452 23 C18 1.6759 3.6468 -1.8950 C.3 1 <0> 0.1035 24 C19 0.2805 3.0969 -2.0414 C.2 1 <0> 0.3308 25 O2 -0.3660 2.8215 -1.0593 O.2 1 <0> -0.4137 26 C20 -0.3081 2.8906 -3.4133 C.3 1 <0> 0.0378 27 O3 -1.6308 2.3642 -3.2899 O.3 1 <0> -0.5573 28 O4 2.4785 3.2627 -3.0133 O.3 1 <0> -0.5365 29 C21 2.9470 5.7649 -2.2791 C.3 1 <0> -0.1359 30 O5 1.8205 7.8285 -2.7903 O.3 1 <0> -0.5411 31 H5 2.2632 9.5066 -2.1697 H 1 <0> 0.0953 32 H6 2.7788 10.3500 -0.6895 H 1 <0> 0.0399 33 H7 3.0358 8.5960 -0.8498 H 1 <0> 0.0677 34 H8 -0.3725 9.4975 -2.0426 H 1 <0> 0.0825 35 H9 0.5378 10.9308 -1.5312 H 1 <0> 0.0725 36 H10 -1.7208 9.6855 -0.0695 H 1 <0> 0.0883 37 H11 -1.7866 11.1974 -0.8601 H 1 <0> 0.0909 38 H12 0.5418 10.5279 2.7342 H 1 <0> 0.1362 39 H13 1.9951 8.8041 2.8839 H 1 <0> 0.0774 40 H14 3.1105 8.8258 1.4913 H 1 <0> 0.0843 41 H15 0.7938 6.8837 1.9403 H 1 <0> 0.0654 42 H16 2.5269 6.4955 2.0282 H 1 <0> 0.0735 43 H17 0.4613 5.6750 -3.4948 H 1 <0> 0.0743 44 H18 -0.4744 5.5120 -1.9840 H 1 <0> 0.0715 45 H19 2.3446 4.1746 1.3552 H 1 <0> 0.0713 46 H20 3.5559 4.7820 0.1814 H 1 <0> 0.0748 47 H21 1.6414 2.4495 -0.0752 H 1 <0> 0.0804 48 H22 3.2674 2.6549 -0.7861 H 1 <0> 0.0815 49 H23 0.2601 2.2474 -3.9265 H 1 <0> 0.0728 50 H24 -0.3442 3.8441 -3.9402 H 1 <0> 0.0817 51 H25 -2.0718 2.2061 -4.1359 H 1 <0> 0.3868 52 H26 2.5577 2.3061 -3.1304 H 1 <0> 0.3784 53 H27 2.9420 5.7754 -3.3691 H 1 <0> 0.0544 54 H28 3.0507 6.7839 -1.9064 H 1 <0> 0.1028 55 H29 3.7831 5.1617 -1.9254 H 1 <0> 0.0455 56 H30 1.8342 7.6988 -3.7485 H 1 <0> 0.3680 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 28 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @MOLECULE ZINC00057290 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3154 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2098 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5334 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6623 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5432 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6159 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5063 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8140 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2959 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1104 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1888 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0805 13 H2 6.3227 2.7983 0.9576 H 1 <0> 0.0877 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0924 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.0973 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3646 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.0896 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.5727 19 O4 5.4577 3.3962 2.7499 O.3 1 <0> -0.5547 20 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1563 21 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1815 22 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4159 23 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4135 24 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0926 25 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1091 26 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0587 27 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0709 28 H12 3.5235 7.1386 1.1716 H 1 <0> 0.3833 29 H13 5.8547 2.7233 3.3197 H 1 <0> 0.3886 @BOND 1 1 7 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 22 1 13 8 23 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 19 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @MOLECULE ZINC00518473 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5303 0.0105 C.3 1 <0> -0.1382 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1150 3 C3 0.6328 -0.4619 -1.2926 C.3 1 <0> -0.1015 4 C4 0.8731 -1.9684 -1.2988 C.3 1 <0> -0.1130 5 C5 1.7995 -2.3256 -0.1309 C.3 1 <0> -0.0383 6 H1 2.7343 -1.7688 -0.2207 H 1 <0> 0.0849 7 C6 2.0841 -3.8062 -0.1867 C.ar 1 <0> -0.0793 8 C7 3.0144 -4.2482 -1.1173 C.ar 1 <0> -0.0996 9 C8 3.3184 -5.5874 -1.2234 C.ar 1 <0> -0.1471 10 C9 2.6875 -6.5027 -0.3936 C.ar 1 <0> 0.1030 11 C10 1.7611 -6.0609 0.5365 C.ar 1 <0> -0.1477 12 C11 1.4579 -4.7092 0.6425 C.ar 1 <0> -0.0572 13 C12 0.4457 -4.2979 1.6786 C.3 1 <0> -0.0821 14 C13 -0.0763 -2.8859 1.4014 C.3 1 <0> -0.1260 15 C14 1.1187 -1.9637 1.1820 C.3 1 <0> -0.0755 16 H2 1.8390 -2.1619 1.9872 H 1 <0> 0.0734 17 C15 0.7485 -0.4924 1.2529 C.3 1 <0> -0.0654 18 H3 1.6414 0.1232 1.4399 H 1 <0> 0.0934 19 C16 -0.3110 -0.3000 2.3715 C.3 1 <0> -0.1172 20 C17 -1.6752 -0.4711 1.6729 C.3 1 <0> -0.1887 21 C18 -1.4134 -0.5014 0.1789 C.2 1 <0> 0.3837 22 O1 -2.1763 -0.8491 -0.6869 O.2 1 <0> -0.4362 23 O2 2.9762 -7.8272 -0.4924 O.3 1 <0> -0.4999 24 H4 1.0039 1.9076 0.0027 H 1 <0> 0.0702 25 H5 -0.5459 1.8914 -0.8726 H 1 <0> 0.0604 26 H6 -0.5289 1.8818 0.9073 H 1 <0> 0.0628 27 H7 -0.0245 -0.2008 -2.1234 H 1 <0> 0.0704 28 H8 1.5871 0.0517 -1.4248 H 1 <0> 0.0709 29 H9 -0.0735 -2.4963 -1.2008 H 1 <0> 0.0677 30 H10 1.3486 -2.2556 -2.2395 H 1 <0> 0.0678 31 H11 3.5050 -3.5342 -1.7643 H 1 <0> 0.1257 32 H12 4.0436 -5.9250 -1.9504 H 1 <0> 0.1280 33 H13 1.2711 -6.7729 1.1829 H 1 <0> 0.1262 34 H14 -0.3888 -4.9976 1.6628 H 1 <0> 0.0764 35 H15 0.9122 -4.3174 2.6635 H 1 <0> 0.0786 36 H16 -0.7133 -2.9024 0.5188 H 1 <0> 0.0667 37 H17 -0.6575 -2.5583 2.2641 H 1 <0> 0.0791 38 H18 -0.1846 -1.0387 3.1645 H 1 <0> 0.0801 39 H19 -0.2322 0.7034 2.8038 H 1 <0> 0.0738 40 H20 -2.1492 -1.3998 1.9891 H 1 <0> 0.0958 41 H21 -2.3281 0.3703 1.9178 H 1 <0> 0.0987 42 H22 3.7045 -8.1144 0.0753 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 33 1 27 12 13 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 22 2 45 23 42 1 @MOLECULE ZINC12496140 27 26 0 0 0 SMALL USER_CHARGES (2R)-2-amino-5-guanidino-pentanoic acid @ATOM 1 C1 -1.5318 1.4621 -1.2853 C.3 1 <0> -0.1546 2 C2 -1.2224 0.8148 0.0660 C.3 1 <0> -0.1307 3 C3 -2.2675 1.2544 1.0933 C.3 1 <0> -0.0159 4 H1 -2.3042 2.3432 1.1312 H 1 <0> 0.1403 5 C4 -1.8946 0.7169 2.4509 C.2 1 <0> 0.4513 6 O1 -2.4373 -0.2745 2.8782 O.co2 1 <0> -0.6071 7 C5 -0.4867 1.0225 -2.3126 C.3 1 <0> 0.1007 8 C6 -0.0054 2.4905 -4.2304 C.cat 1 <0> 0.7415 9 N1 1.2483 2.7624 -3.7356 N.pl3 1 <0> -0.8035 10 N2 -0.4402 3.1094 -5.3785 N.pl3 1 <0> -0.8115 11 H2 -2.5220 1.1515 -1.6187 H 1 <0> 0.0729 12 H3 -1.5066 2.5470 -1.1828 H 1 <0> 0.0909 13 H4 -1.2475 -0.2701 -0.0364 H 1 <0> 0.0941 14 H5 -0.2321 1.1254 0.3994 H 1 <0> 0.1194 15 H6 -3.5768 -0.2749 0.6632 H 1 <0> 0.4371 16 H7 -4.3033 1.0631 1.3324 H 1 <0> 0.4399 17 H8 0.5036 1.3330 -1.9792 H 1 <0> 0.1086 18 H9 -0.5118 -0.0624 -2.4150 H 1 <0> 0.1141 19 H10 1.6111 2.2264 -3.0132 H 1 <0> 0.4382 20 H11 1.7697 3.4900 -4.1090 H 1 <0> 0.4420 21 H12 -1.3247 2.9176 -5.7276 H 1 <0> 0.4380 22 H13 0.1373 3.7378 -5.8393 H 1 <0> 0.4386 23 O2 -0.9594 1.3396 3.1856 O.co2 1 <0> -0.6952 24 N3 -3.5871 0.7435 0.6824 N.4 1 <0> -0.6283 25 H14 -3.8071 1.0941 -0.2573 H 1 <0> 0.4152 26 N4 -0.8430 1.6282 -3.6418 N.pl3 1 <0> -0.6891 27 H15 -1.7288 1.3803 -4.0980 H 1 <0> 0.4533 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 24 1 11 5 6 2 12 5 23 1 13 7 17 1 14 7 18 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 26 2 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 15 24 1 24 16 24 1 25 24 25 1 26 26 27 1 @MOLECULE ZINC27524824 33 32 0 0 0 SMALL USER_CHARGES 4-(5-aminopentyl-hydroxy-amino)-4-oxo-butanoic acid @ATOM 1 C1 -7.8352 3.0203 -1.3378 C.3 1 <0> -0.1141 2 C2 -8.1046 3.6026 -2.7267 C.3 1 <0> -0.1514 3 C3 -9.4398 4.3495 -2.7163 C.3 1 <0> -0.0030 4 N1 -9.6985 4.9087 -4.0499 N.4 1 <0> -0.6875 5 C4 -6.4999 2.2734 -1.3481 C.3 1 <0> -0.1433 6 C5 -6.2305 1.6910 0.0408 C.3 1 <0> 0.1418 7 N2 -4.9519 0.9758 0.0308 N.am 1 <0> -0.4746 8 C6 -3.7940 1.6655 0.0291 C.2 1 <0> 0.5020 9 O1 -3.8105 2.8782 0.0358 O.2 1 <0> -0.5303 10 C7 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1282 11 C8 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1401 12 C9 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4588 13 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6436 14 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7661 15 O4 -4.9327 -0.4400 0.0231 O.3 1 <0> -0.3688 16 H1 -7.7937 3.8354 -0.6003 H 1 <0> 0.0771 17 H2 -8.6430 2.3236 -1.0693 H 1 <0> 0.0743 18 H3 -7.2968 4.2993 -2.9952 H 1 <0> 0.0883 19 H4 -8.1461 2.7876 -3.4643 H 1 <0> 0.0858 20 H5 -10.2476 3.6528 -2.4478 H 1 <0> 0.1273 21 H6 -9.3983 5.1645 -1.9787 H 1 <0> 0.1283 22 H7 -10.6585 5.4457 -4.0424 H 1 <0> 0.4570 23 H8 -9.7400 4.0937 -4.7875 H 1 <0> 0.4552 24 H9 -6.5413 1.4584 -2.0857 H 1 <0> 0.0701 25 H10 -5.6921 2.9701 -1.6165 H 1 <0> 0.0800 26 H11 -6.1890 2.5060 0.7784 H 1 <0> 0.0870 27 H12 -7.0383 0.9943 0.3093 H 1 <0> 0.0872 28 H13 -2.4077 0.2934 0.9133 H 1 <0> 0.0992 29 H14 -2.4162 0.3031 -0.8829 H 1 <0> 0.0975 30 H15 -1.4006 2.5761 -0.8755 H 1 <0> 0.0705 31 H16 -1.3921 2.5664 0.9207 H 1 <0> 0.0725 32 H17 -3.9727 -0.9770 0.0156 H 1 <0> 0.4344 33 H18 -8.8907 5.6054 -4.3183 H 1 <0> 0.4567 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 22 1 12 4 23 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 8 am 21 7 15 1 22 8 9 2 23 8 10 1 24 10 11 1 25 10 28 1 26 10 29 1 27 11 12 1 28 11 30 1 29 11 31 1 30 12 13 2 31 12 14 1 32 15 32 1 @MOLECULE ZINC03869899 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1330 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1083 3 C3 0.5998 -0.5498 -1.2959 C.3 1 <0> -0.1015 4 C4 2.1148 -0.3575 -1.3376 C.3 1 <0> -0.1091 5 C5 2.7244 -1.1333 -0.1682 C.3 1 <0> -0.0425 6 H1 2.3991 -2.1725 -0.2166 H 1 <0> 0.0865 7 C6 4.2257 -1.0802 -0.2118 C.ar 1 <0> -0.0779 8 C7 4.8501 -1.1890 -1.4472 C.ar 1 <0> -0.1017 9 C8 6.2247 -1.1552 -1.5446 C.ar 1 <0> -0.1472 10 C9 6.9912 -1.0123 -0.3967 C.ar 1 <0> 0.1033 11 C10 6.3684 -0.9008 0.8342 C.ar 1 <0> -0.1478 12 C11 4.9835 -0.9299 0.9305 C.ar 1 <0> -0.0574 13 C12 4.3756 -0.7797 2.3003 C.3 1 <0> -0.0822 14 C13 2.9074 -1.2040 2.3025 C.3 1 <0> -0.1115 15 C14 2.2215 -0.5075 1.1289 C.3 1 <0> -0.0708 16 H2 2.5016 0.5459 1.1324 H 1 <0> 0.0731 17 C15 0.7381 -0.5680 1.2332 C.3 1 <0> -0.0714 18 H3 0.4174 -0.0324 2.1267 H 1 <0> 0.0804 19 C16 0.2229 -2.0180 1.3090 C.3 1 <0> -0.1178 20 C17 -1.2698 -1.8771 0.9307 C.3 1 <0> -0.1857 21 C18 -1.4030 -0.5892 0.1422 C.2 1 <0> 0.3717 22 O1 -2.4251 -0.1155 -0.2927 O.2 1 <0> -0.4384 23 O2 8.3472 -0.9824 -0.4808 O.3 1 <0> -0.5003 24 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0658 25 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 26 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0578 27 H7 0.3733 -1.6132 -1.3731 H 1 <0> 0.0673 28 H8 0.1510 -0.0288 -2.1416 H 1 <0> 0.0701 29 H9 2.5088 -0.7406 -2.2789 H 1 <0> 0.0725 30 H10 2.3542 0.7016 -1.2415 H 1 <0> 0.0707 31 H11 4.2531 -1.3015 -2.3401 H 1 <0> 0.1276 32 H12 6.7027 -1.2392 -2.5094 H 1 <0> 0.1276 33 H13 6.9649 -0.7904 1.7278 H 1 <0> 0.1262 34 H14 4.9278 -1.3999 3.0063 H 1 <0> 0.0765 35 H15 4.4467 0.2629 2.6103 H 1 <0> 0.0776 36 H16 2.8372 -2.2859 2.1901 H 1 <0> 0.0699 37 H17 2.4383 -0.8998 3.2382 H 1 <0> 0.0720 38 H18 0.7445 -2.6505 0.5907 H 1 <0> 0.0779 39 H19 0.3288 -2.4124 2.3196 H 1 <0> 0.0793 40 H20 -1.5804 -2.7231 0.3176 H 1 <0> 0.0983 41 H21 -1.8797 -1.8264 1.8327 H 1 <0> 0.0987 42 H22 8.7146 -0.0955 -0.5977 H 1 <0> 0.3905 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 33 1 27 12 13 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 22 2 45 23 42 1 @MOLECULE ZINC01532804 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1895 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0029 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6384 4 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0028 5 N2 1.3968 3.5242 0.0076 N.4 1 <0> -0.6384 6 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1127 7 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1127 8 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1455 9 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1455 10 H5 -1.8484 -0.1871 0.8426 H 1 <0> 0.4404 11 H6 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4404 12 H7 1.9439 1.6943 0.8826 H 1 <0> 0.1455 13 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.1455 14 H9 0.9088 3.8584 -0.8098 H 1 <0> 0.4404 15 H10 0.9245 3.8496 0.8378 H 1 <0> 0.4404 16 H11 -1.3624 -1.5214 0.0069 H 1 <0> 0.4514 17 H12 2.3434 3.8734 0.0005 H 1 <0> 0.4514 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 3 11 1 10 3 16 1 11 4 5 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 5 17 1 @MOLECULE ZINC01532798 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1028 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1299 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0468 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1310 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4908 6 O1 -1.3670 -2.7340 0.8784 O.co2 1 <0> -0.6771 7 O2 -1.4508 -2.5500 -1.2236 O.co2 1 <0> -0.6447 8 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.6136 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1856 10 C6 1.3963 3.5622 0.0079 C.2 1 <0> 0.4885 11 O3 0.3323 4.1574 0.0212 O.co2 1 <0> -0.7033 12 O4 2.4437 4.1861 0.0012 O.co2 1 <0> -0.7013 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0706 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0509 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0997 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0771 17 H6 -1.5715 -0.5604 2.0487 H 1 <0> 0.4301 18 H7 -2.0949 0.8443 1.3648 H 1 <0> 0.4198 19 H8 1.9439 1.6943 0.8826 H 1 <0> 0.0594 20 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0633 21 H10 -3.0299 -0.5100 1.2835 H 1 <0> 0.4239 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 17 1 14 8 18 1 15 8 21 1 16 9 10 1 17 9 19 1 18 9 20 1 19 10 11 2 20 10 12 1 @MOLECULE ZINC01532786 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5385 1.3265 -0.0157 C.3 1 <0> -0.0547 2 N1 0.0207 -0.0467 0.0478 N.4 1 <0> -0.2719 3 C2 0.5071 -0.6974 1.2717 C.3 1 <0> -0.0483 4 C3 -1.4479 -0.0161 0.0600 C.3 1 <0> -0.0453 5 C4 0.4850 -0.7998 -1.1249 C.3 1 <0> -0.0011 6 C5 2.0115 -0.7312 -1.2034 C.3 1 <0> 0.0321 7 O1 2.5777 -1.4543 -0.1086 O.3 1 <0> -0.3631 8 C6 3.9242 -1.4920 -0.0304 C.2 1 <0> 0.5093 9 O2 4.5984 -0.9257 -0.8699 O.2 1 <0> -0.4968 10 C7 4.5534 -2.1916 1.0301 C.2 1 <0> -0.2336 11 C8 5.9016 -2.2294 1.1085 C.2 1 <0> 0.0451 12 C9 6.5537 -2.9545 2.2077 C.ar 1 <0> -0.0346 13 C10 5.7798 -3.6116 3.1713 C.ar 1 <0> -0.2020 14 C11 6.3965 -4.2928 4.2032 C.ar 1 <0> 0.1368 15 C12 7.7865 -4.3261 4.2852 C.ar 1 <0> 0.0722 16 C13 8.5599 -3.6735 3.3283 C.ar 1 <0> 0.1395 17 C14 7.9504 -2.9948 2.2905 C.ar 1 <0> -0.1926 18 O3 9.9168 -3.7088 3.4124 O.3 1 <0> -0.2981 19 C15 10.6480 -3.0180 2.3974 C.3 1 <0> 0.0215 20 O4 8.3896 -4.9968 5.3019 O.3 1 <0> -0.4696 21 O5 5.6453 -4.9311 5.1401 O.3 1 <0> -0.2980 22 C16 4.2257 -4.8555 4.9951 C.3 1 <0> 0.0236 23 H1 1.6283 1.3038 -0.0248 H 1 <0> 0.1204 24 H2 0.1776 1.8093 -0.9238 H 1 <0> 0.1246 25 H3 0.1940 1.8853 0.8545 H 1 <0> 0.1262 26 H4 0.0213 -0.2500 2.1388 H 1 <0> 0.1184 27 H5 0.2751 -1.7618 1.2341 H 1 <0> 0.1228 28 H6 1.5860 -0.5633 1.3503 H 1 <0> 0.1304 29 H7 -1.8089 0.4667 -0.8481 H 1 <0> 0.1221 30 H8 -1.8322 -1.0351 0.1071 H 1 <0> 0.1229 31 H9 -1.7925 0.5427 0.9302 H 1 <0> 0.1239 32 H10 0.1722 -1.8402 -1.0358 H 1 <0> 0.1414 33 H11 0.0549 -0.3672 -2.0282 H 1 <0> 0.1492 34 H12 2.3471 -1.1717 -2.1422 H 1 <0> 0.1148 35 H13 2.3313 0.3097 -1.1556 H 1 <0> 0.0950 36 H14 3.9549 -2.6944 1.7754 H 1 <0> 0.1431 37 H15 6.5001 -1.7266 0.3632 H 1 <0> 0.1459 38 H16 4.7019 -3.5858 3.1085 H 1 <0> 0.1406 39 H17 8.5508 -2.4927 1.5463 H 1 <0> 0.1446 40 H18 11.7167 -3.1255 2.5826 H 1 <0> 0.1095 41 H19 10.4039 -3.4404 1.4226 H 1 <0> 0.0601 42 H20 10.3810 -1.9614 2.4127 H 1 <0> 0.0603 43 H21 8.5755 -5.9251 5.1050 H 1 <0> 0.3916 44 H22 3.7479 -5.4053 5.8060 H 1 <0> 0.1078 45 H23 3.9120 -3.8121 5.0293 H 1 <0> 0.0566 46 H24 3.9344 -5.2913 4.0395 H 1 <0> 0.0574 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 8 9 2 22 8 10 1 23 10 11 2 24 10 36 1 25 11 12 1 26 11 37 1 27 12 17 ar 28 12 13 ar 29 13 14 ar 30 13 38 1 31 14 15 ar 32 14 21 1 33 15 16 ar 34 15 20 1 35 16 17 ar 36 16 18 1 37 17 39 1 38 18 19 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 21 22 1 44 22 44 1 45 22 45 1 46 22 46 1 @MOLECULE ZINC01532777 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3800 0.0096 C.ar 1 <0> -0.1025 2 C2 1.1680 2.0959 0.0022 C.ar 1 <0> -0.1247 3 C3 2.3774 1.4344 -0.0134 C.ar 1 <0> -0.0919 4 C4 2.4052 0.0353 -0.0212 C.ar 1 <0> -0.0913 5 C5 1.2030 -0.6808 -0.0131 C.ar 1 <0> -0.0954 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1236 7 C7 3.6906 -0.6783 -0.0383 C.2 1 <0> -0.0090 8 C8 3.7132 -2.0317 -0.0458 C.2 1 <0> -0.2594 9 C9 4.9460 -2.7162 -0.0622 C.2 1 <0> 0.3650 10 O1 4.9664 -3.9304 -0.0690 O.2 1 <0> -0.4667 11 H1 -0.9608 1.9042 0.0260 H 1 <0> 0.1263 12 H2 1.1448 3.1756 0.0082 H 1 <0> 0.1280 13 H3 3.3009 1.9944 -0.0199 H 1 <0> 0.1294 14 H4 1.2160 -1.7607 -0.0191 H 1 <0> 0.1290 15 H5 -0.9266 -0.5553 0.0079 H 1 <0> 0.1276 16 H6 4.6167 -0.1227 -0.0449 H 1 <0> 0.1348 17 H7 2.7871 -2.5873 -0.0392 H 1 <0> 0.1322 18 H8 5.8721 -2.1606 -0.0688 H 1 <0> 0.0922 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC04245385 21 21 0 0 0 SMALL USER_CHARGES 4-methyl-3,5-dinitro-aniline @ATOM 1 C1 -2.4275 4.0613 0.2053 C.3 1 <0> -0.1610 2 C2 -1.1766 3.2268 0.1059 C.ar 1 <0> -0.0093 3 C3 -1.2608 1.8478 0.1661 C.ar 1 <0> -0.0014 4 C4 -0.1159 1.0802 0.0806 C.ar 1 <0> -0.0874 5 C5 1.1201 1.6944 -0.0761 C.ar 1 <0> 0.2209 6 C6 1.2006 3.0797 -0.1410 C.ar 1 <0> -0.0874 7 C7 0.0523 3.8415 -0.0496 C.ar 1 <0> -0.0014 8 N1 0.1370 5.3176 -0.1186 N.pl3 1 <0> 0.0292 9 O1 1.2248 5.8653 -0.1305 O.2 1 <0> -0.1464 10 O2 -0.8812 5.9846 -0.1635 O.3 1 <0> -0.1344 11 N2 2.2796 0.9210 -0.1678 N.pl3 1 <0> -0.8551 12 N3 -2.5789 1.1939 0.3269 N.pl3 1 <0> 0.0292 13 O3 -2.6439 -0.0085 0.5103 O.2 1 <0> -0.1468 14 O4 -3.5985 1.8581 0.2759 O.3 1 <0> -0.1340 15 H1 -2.8372 4.2222 -0.7919 H 1 <0> 0.1023 16 H2 -3.1625 3.5425 0.8207 H 1 <0> 0.1084 17 H3 -2.1876 5.0229 0.6591 H 1 <0> 0.1090 18 H4 -0.1819 0.0034 0.1310 H 1 <0> 0.1699 19 H5 2.1599 3.5604 -0.2631 H 1 <0> 0.1699 20 H6 2.2222 -0.0463 -0.1220 H 1 <0> 0.4129 21 H7 3.1421 1.3510 -0.2772 H 1 <0> 0.4129 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 18 1 11 5 6 ar 12 5 11 1 13 6 7 ar 14 6 19 1 15 7 8 1 16 8 9 2 17 8 10 1 18 11 20 1 19 11 21 1 20 12 13 2 21 12 14 1 @MOLECULE ZINC00158648 12 12 0 0 0 SMALL USER_CHARGES 1H-pyrrole-2-carboxylic acid @ATOM 1 C1 1.9723 5.1642 0.0123 C.2 1 <0> -0.2191 2 C2 2.3827 3.8278 0.0059 C.2 1 <0> -0.1726 3 C3 1.2392 3.0553 0.0066 C.2 1 <0> -0.0110 4 N1 0.1614 3.9122 0.0215 N.pl3 1 <0> -0.5250 5 H1 -0.7715 3.6468 0.0280 H 1 <0> 0.4163 6 C4 0.6176 5.1823 0.0248 C.2 1 <0> -0.0327 7 C5 1.1824 1.5915 -0.0007 C.2 1 <0> 0.5148 8 O1 2.2112 0.9431 -0.0140 O.co2 1 <0> -0.6214 9 H2 2.6199 6.0284 0.0120 H 1 <0> 0.1278 10 H3 3.4011 3.4683 -0.0007 H 1 <0> 0.1344 11 H4 0.0022 6.0698 0.0360 H 1 <0> 0.1549 12 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7665 @BOND 1 1 6 2 2 1 2 1 3 1 9 1 4 2 3 2 5 2 10 1 6 3 4 1 7 3 7 1 8 4 5 1 9 4 6 1 10 6 11 1 11 7 8 2 12 7 12 1 @MOLECULE ZINC01683490 24 23 0 0 0 SMALL USER_CHARGES 2-[bis(2-hydroxyethyl)amino]acetic acid @ATOM 1 C1 1.1883 3.2608 0.0243 C.3 1 <0> -0.0068 2 C2 2.6775 3.4996 0.2816 C.3 1 <0> 0.0458 3 O1 3.1636 2.5239 1.2056 O.3 1 <0> -0.5751 4 C3 -0.8730 2.8087 1.2115 C.3 1 <0> -0.0036 5 C4 -0.6914 1.3038 1.4189 C.3 1 <0> 0.0557 6 O2 -0.1709 1.0627 2.7278 O.3 1 <0> -0.5558 7 C5 0.2883 4.9051 1.5569 C.3 1 <0> -0.0562 8 C6 -0.2646 5.0830 2.9475 C.2 1 <0> 0.4467 9 O3 -0.5100 4.1155 3.6284 O.co2 1 <0> -0.6027 10 H1 0.8349 3.9567 -0.7366 H 1 <0> 0.1369 11 H2 1.0387 2.2379 -0.3212 H 1 <0> 0.1264 12 H3 2.8189 4.4968 0.6982 H 1 <0> 0.0715 13 H4 3.2261 3.4166 -0.6566 H 1 <0> 0.0878 14 H5 4.1177 2.5668 1.3571 H 1 <0> 0.4026 15 H6 -1.5172 3.2083 1.9947 H 1 <0> 0.1508 16 H7 -1.3296 2.9889 0.2383 H 1 <0> 0.1277 17 H8 -1.6540 0.8036 1.3130 H 1 <0> 0.0827 18 H9 0.0036 0.9156 0.6744 H 1 <0> 0.0579 19 H10 -0.0302 0.1274 2.9290 H 1 <0> 0.3925 20 H11 1.2609 5.3921 1.4876 H 1 <0> 0.1256 21 H12 -0.3944 5.3525 0.8346 H 1 <0> 0.1300 22 N1 0.4513 3.4605 1.2899 N.4 1 <0> -0.3734 23 H13 0.9862 3.0377 2.0576 H 1 <0> 0.4451 24 O4 -0.4843 6.3162 3.4298 O.co2 1 <0> -0.7122 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 22 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 4 22 1 13 5 6 1 14 5 17 1 15 5 18 1 16 6 19 1 17 7 8 1 18 7 20 1 19 7 21 1 20 7 22 1 21 8 9 2 22 8 24 1 23 22 23 1 @MOLECULE ZINC00152954 19 19 0 0 0 SMALL USER_CHARGES 2-amino-5-methyl-benzoic acid @ATOM 1 C1 3.4987 -2.8189 0.1718 C.3 1 <0> -0.0952 2 C2 3.5505 -1.3165 0.0657 C.ar 1 <0> -0.1823 3 C3 4.7749 -0.6744 -0.0354 C.ar 1 <0> -0.0683 4 C4 4.8371 0.7003 -0.1332 C.ar 1 <0> -0.2288 5 C5 3.6684 1.4520 -0.1309 C.ar 1 <0> 0.2498 6 C6 2.4267 0.8048 -0.0287 C.ar 1 <0> -0.2036 7 C7 2.3814 -0.5885 0.0755 C.ar 1 <0> -0.0242 8 C8 1.1800 1.5893 -0.0251 C.2 1 <0> 0.5025 9 O1 1.2262 2.8035 -0.0071 O.co2 1 <0> -0.6397 10 N1 3.7284 2.8356 -0.2288 N.pl3 1 <0> -0.8633 11 H1 3.5337 -3.1104 1.2215 H 1 <0> 0.0552 12 H2 2.5740 -3.1831 -0.2757 H 1 <0> 0.0578 13 H3 4.3510 -3.2498 -0.3535 H 1 <0> 0.0531 14 H4 5.6861 -1.2541 -0.0373 H 1 <0> 0.1095 15 H5 5.7952 1.1927 -0.2113 H 1 <0> 0.1107 16 H6 1.4305 -1.0938 0.1590 H 1 <0> 0.1257 17 H7 2.9187 3.3632 -0.1456 H 1 <0> 0.4176 18 H8 4.5800 3.2746 -0.3803 H 1 <0> 0.3774 19 O2 -0.0118 0.9605 -0.0417 O.co2 1 <0> -0.7538 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 8 1 15 7 16 1 16 8 9 2 17 8 19 1 18 10 17 1 19 10 18 1 @MOLECULE ZINC00057206 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0566 1.7774 0.2550 C.3 1 <0> -0.1783 2 C2 -0.6245 0.3105 0.2053 C.3 1 <0> -0.0286 3 H1 0.0304 0.0958 1.0498 H 1 <0> 0.1678 4 C3 0.1133 0.0475 -1.0821 C.2 1 <0> 0.4019 5 O1 -0.4852 -0.3742 -2.0486 O.2 1 <0> -0.4253 6 C4 1.5603 0.3025 -1.1663 C.ar 1 <0> -0.1736 7 C5 2.2552 0.7834 -0.0517 C.ar 1 <0> -0.0746 8 C6 3.6108 1.0196 -0.1376 C.ar 1 <0> -0.1099 9 C7 4.2848 0.7826 -1.3230 C.ar 1 <0> -0.0584 10 C8 3.6044 0.3069 -2.4315 C.ar 1 <0> -0.0459 11 C9 2.2483 0.0597 -2.3590 C.ar 1 <0> -0.0404 12 Cl1 4.4602 0.0138 -3.9131 Cl 1 <0> -0.0379 13 N1 -1.8114 -0.5523 0.2745 N.4 1 <0> -0.4958 14 C10 -1.4010 -1.9245 0.6007 C.3 1 <0> 0.0512 15 C11 -0.5797 -1.9180 1.8916 C.3 1 <0> -0.1794 16 C12 -2.6435 -2.7968 0.7912 C.3 1 <0> -0.1744 17 C13 -0.5524 -2.4880 -0.5408 C.3 1 <0> -0.1841 18 H2 -0.1735 2.4153 0.2893 H 1 <0> 0.1148 19 H3 -1.6416 2.0141 -0.6337 H 1 <0> 0.0904 20 H4 -1.6627 1.9476 1.1449 H 1 <0> 0.0998 21 H5 1.7310 0.9697 0.8740 H 1 <0> 0.1371 22 H6 4.1483 1.3909 0.7224 H 1 <0> 0.1497 23 H7 5.3467 0.9699 -1.3840 H 1 <0> 0.1496 24 H8 1.7194 -0.3158 -3.2225 H 1 <0> 0.1502 25 H9 -2.4356 -0.2090 0.9892 H 1 <0> 0.4320 26 H10 -1.1168 -1.3636 2.6612 H 1 <0> 0.0853 27 H11 -0.4207 -2.9430 2.2263 H 1 <0> 0.1102 28 H12 0.3836 -1.4425 1.7069 H 1 <0> 0.0808 29 H13 -3.2286 -2.8015 -0.1284 H 1 <0> 0.0840 30 H14 -2.3389 -3.8150 1.0333 H 1 <0> 0.1085 31 H15 -3.2480 -2.3953 1.6045 H 1 <0> 0.0842 32 H16 0.4048 -1.9676 -0.5732 H 1 <0> 0.0744 33 H17 -0.3821 -3.5520 -0.3760 H 1 <0> 0.1069 34 H18 -1.0753 -2.3460 -1.4866 H 1 <0> 0.0951 35 H19 -2.2845 -0.5456 -0.6167 H 1 <0> 0.4325 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 12 1 20 11 24 1 21 13 14 1 22 13 25 1 23 13 35 1 24 14 15 1 25 14 16 1 26 14 17 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 @MOLECULE ZINC01532740 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0673 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1026 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0673 4 H2 1.9595 1.1927 -0.8521 H 1 <0> 0.1026 5 C3 2.1246 1.2130 1.2957 C.3 1 <0> 0.0103 6 H3 2.2179 0.1278 1.3370 H 1 <0> 0.0910 7 C4 3.4956 1.8371 1.3399 C.2 1 <0> 0.4835 8 O1 3.7591 2.6698 2.1906 O.co2 1 <0> -0.6951 9 O2 4.3411 1.5094 0.5250 O.co2 1 <0> -0.7016 10 O3 1.3578 1.6680 2.4124 O.3 1 <0> -0.5378 11 O4 1.4040 3.0401 -0.1124 O.3 1 <0> -0.5295 12 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0103 13 H4 -0.2958 1.1691 -2.1259 H 1 <0> 0.0910 14 C6 -2.1986 1.1739 -1.1596 C.2 1 <0> 0.4835 15 O5 -3.0734 2.0175 -1.0625 O.co2 1 <0> -0.6950 16 O6 -2.4935 -0.0085 -1.1985 O.co2 1 <0> -0.7017 17 O7 -0.6718 3.0184 -1.2848 O.3 1 <0> -0.5378 18 O8 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5295 19 H5 1.2341 2.6266 2.4402 H 1 <0> 0.3573 20 H6 0.9414 3.4842 0.6114 H 1 <0> 0.3520 21 H7 -1.0599 3.4633 -0.5190 H 1 <0> 0.3573 22 H8 -0.7322 2.5097 1.2555 H 1 <0> 0.3520 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 18 1 5 3 4 1 6 3 5 1 7 3 11 1 8 5 6 1 9 5 7 1 10 5 10 1 11 7 8 2 12 7 9 1 13 10 19 1 14 11 20 1 15 12 13 1 16 12 14 1 17 12 17 1 18 14 15 2 19 14 16 1 20 17 21 1 21 18 22 1 @MOLECULE ZINC05224354 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0611 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0734 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0535 4 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0734 5 H3 -0.2958 1.1691 -2.1259 H 1 <0> 0.0610 6 H4 -1.7985 1.2898 -1.1795 H 1 <0> 0.0535 7 O1 -0.6718 3.0184 -1.2848 O.3 1 <0> -0.5682 8 H5 -1.1204 3.4096 -2.0469 H 1 <0> 0.3803 9 O2 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5682 10 H6 -0.2663 1.2624 2.0094 H 1 <0> 0.3803 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 9 1 5 4 5 1 6 4 6 1 7 4 7 1 8 7 8 1 9 9 10 1 @MOLECULE ZINC04175419 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4164 -0.1710 0.1630 C.3 1 <0> -0.1647 2 C2 0.1099 -0.0670 0.1798 C.3 1 <0> -0.0815 3 H1 0.5050 -0.6541 1.0089 H 1 <0> 0.0708 4 C3 0.5195 1.3972 0.3509 C.3 1 <0> -0.1143 5 C4 -0.0452 1.9342 1.6675 C.3 1 <0> -0.1235 6 C5 0.3644 3.3984 1.8386 C.3 1 <0> -0.1152 7 C6 -0.2004 3.9355 3.1553 C.3 1 <0> -0.0980 8 C7 0.4463 3.1947 4.3274 C.3 1 <0> -0.1494 9 C8 0.1024 5.4310 3.2677 C.3 1 <0> -0.1491 10 C9 0.6694 -0.6006 -1.1317 C.3 1 <0> -0.0789 11 H2 1.7278 -0.3648 -1.2272 H 1 <0> 0.0675 12 C10 -0.1202 -0.0132 -2.3327 C.3 1 <0> -0.1240 13 C11 -0.9869 -1.1747 -2.8996 C.3 1 <0> -0.1163 14 C12 -1.0053 -2.1695 -1.7263 C.3 1 <0> -0.1046 15 H3 -1.6457 -1.7365 -0.9324 H 1 <0> 0.0980 16 C13 0.4691 -2.1225 -1.2741 C.3 1 <0> -0.0432 17 C14 0.6837 -2.9578 -0.0458 C.3 1 <0> -0.1022 18 C15 0.0478 -4.3491 -0.1777 C.3 1 <0> -0.1073 19 C16 -0.5077 -4.6262 -1.5607 C.3 1 <0> -0.0705 20 H4 0.3140 -4.6954 -2.2812 H 1 <0> 0.0763 21 C17 -1.4967 -3.5545 -2.0113 C.3 1 <0> -0.0667 22 H5 -2.4306 -3.6897 -1.4313 H 1 <0> 0.0623 23 C18 -1.8425 -3.7833 -3.4827 C.3 1 <0> -0.1089 24 C19 -2.4980 -5.1635 -3.6221 C.3 1 <0> -0.1141 25 C20 -2.5766 -5.8429 -2.2592 C.3 1 <0> -0.0688 26 H6 -3.1975 -5.2241 -1.5946 H 1 <0> 0.0703 27 C21 -1.1947 -5.9977 -1.6310 C.3 1 <0> -0.0488 28 C22 -1.3410 -6.5944 -0.2330 C.3 1 <0> -0.1044 29 C23 -2.0461 -7.9487 -0.3036 C.3 1 <0> -0.1526 30 C24 -3.4096 -7.8135 -0.9777 C.3 1 <0> 0.1069 31 H7 -4.0524 -7.1720 -0.3720 H 1 <0> 0.0507 32 C25 -3.2593 -7.2058 -2.3738 C.3 1 <0> -0.1088 33 O1 -4.0127 -9.1065 -1.0893 O.3 1 <0> -0.5710 34 C26 -0.3137 -6.9144 -2.4870 C.3 1 <0> -0.1449 35 C27 1.4329 -2.5544 -2.3897 C.3 1 <0> -0.1492 36 H8 -1.7841 0.0428 -0.8406 H 1 <0> 0.0686 37 H9 -1.7152 -1.1785 0.4524 H 1 <0> 0.0597 38 H10 -1.8374 0.5486 0.8651 H 1 <0> 0.0559 39 H11 1.6069 1.4710 0.3650 H 1 <0> 0.0586 40 H12 0.1263 1.9839 -0.4793 H 1 <0> 0.0610 41 H13 -1.1326 1.8604 1.6535 H 1 <0> 0.0650 42 H14 0.3481 1.3475 2.4977 H 1 <0> 0.0622 43 H15 1.4518 3.4722 1.8527 H 1 <0> 0.0600 44 H16 -0.0289 3.9851 1.0084 H 1 <0> 0.0597 45 H17 -1.2790 3.7804 3.1781 H 1 <0> 0.0675 46 H18 1.5249 3.3497 4.3046 H 1 <0> 0.0531 47 H19 0.0439 3.5773 5.2654 H 1 <0> 0.0519 48 H20 0.2306 2.1292 4.2473 H 1 <0> 0.0563 49 H21 -0.3583 5.9588 2.4327 H 1 <0> 0.0533 50 H22 -0.2999 5.8136 4.2057 H 1 <0> 0.0534 51 H23 1.1811 5.5861 3.2450 H 1 <0> 0.0535 52 H24 -0.7617 0.7984 -1.9939 H 1 <0> 0.0691 53 H25 0.5715 0.3424 -3.0945 H 1 <0> 0.0575 54 H26 -2.0001 -0.8186 -3.1038 H 1 <0> 0.0565 55 H27 -0.5497 -1.6011 -3.7926 H 1 <0> 0.0700 56 H28 1.7658 -3.0777 0.1299 H 1 <0> 0.0537 57 H29 0.2688 -2.4770 0.8483 H 1 <0> 0.0623 58 H30 0.8033 -5.1072 0.0686 H 1 <0> 0.0575 59 H31 -0.7575 -4.4361 0.5637 H 1 <0> 0.0593 60 H32 -2.5374 -3.0152 -3.8198 H 1 <0> 0.0622 61 H33 -0.9349 -3.7501 -4.0836 H 1 <0> 0.0609 62 H34 -3.5117 -5.0323 -4.0156 H 1 <0> 0.0584 63 H35 -1.9307 -5.7707 -4.3232 H 1 <0> 0.0634 64 H36 -0.3538 -6.7268 0.2133 H 1 <0> 0.0684 65 H37 -1.9290 -5.9179 0.3913 H 1 <0> 0.0634 66 H38 -1.4358 -8.6711 -0.8402 H 1 <0> 0.0721 67 H39 -2.1941 -8.3204 0.7179 H 1 <0> 0.0578 68 H40 -4.2570 -7.0651 -2.8053 H 1 <0> 0.0637 69 H41 -2.6958 -7.8734 -3.0160 H 1 <0> 0.0725 70 H42 -4.1547 -9.5487 -0.2411 H 1 <0> 0.3768 71 H43 0.6703 -7.0057 -2.0272 H 1 <0> 0.0526 72 H44 -0.7749 -7.8996 -2.5571 H 1 <0> 0.0573 73 H45 -0.2102 -6.4899 -3.4856 H 1 <0> 0.0561 74 H46 2.4175 -2.1244 -2.2058 H 1 <0> 0.0494 75 H47 1.5082 -3.6417 -2.4040 H 1 <0> 0.0583 76 H48 1.0569 -2.2034 -3.3507 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC00026301 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1461 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1266 3 C3 -1.4074 -0.5256 0.1829 C.3 1 <0> -0.0967 4 C4 -1.9733 0.0969 1.4736 C.3 1 <0> -0.1138 5 C5 -1.0810 -0.2282 2.6627 C.3 1 <0> -0.0433 6 H1 -1.0782 -1.3101 2.7958 H 1 <0> 0.0797 7 C6 -1.5931 0.3931 3.9301 C.ar 1 <0> -0.0787 8 C7 -2.9665 0.5118 4.0958 C.ar 1 <0> -0.1028 9 C8 -3.4900 1.0660 5.2445 C.ar 1 <0> -0.1471 10 C9 -2.6356 1.5075 6.2447 C.ar 1 <0> 0.1035 11 C10 -1.2666 1.3928 6.0776 C.ar 1 <0> -0.1478 12 C11 -0.7400 0.8406 4.9173 C.ar 1 <0> -0.0572 13 C12 0.7595 0.7756 4.7933 C.3 1 <0> -0.0825 14 C13 1.1841 -0.1541 3.6574 C.3 1 <0> -0.1139 15 C14 0.3656 0.2227 2.4221 C.3 1 <0> -0.0750 16 H2 0.3966 1.2998 2.2579 H 1 <0> 0.0893 17 C15 0.8620 -0.5119 1.1930 C.3 1 <0> -0.0749 18 H3 0.7512 -1.5883 1.3238 H 1 <0> 0.0890 19 C16 2.2729 -0.1511 0.7109 C.3 1 <0> -0.1042 20 C17 2.2205 -0.5241 -0.7959 C.3 1 <0> 0.0503 21 H4 2.7904 0.1988 -1.3795 H 1 <0> 0.0852 22 C18 0.7513 -0.4835 -1.2046 C.2 1 <0> 0.3551 23 O1 0.2869 -0.7778 -2.2798 O.2 1 <0> -0.4270 24 O2 2.7484 -1.8372 -0.9937 O.3 1 <0> -0.5456 25 O3 -3.1409 2.0507 7.3833 O.3 1 <0> -0.5004 26 H5 1.0038 1.9031 -0.0041 H 1 <0> 0.0636 27 H6 -0.5517 1.8867 -0.8692 H 1 <0> 0.0611 28 H7 -0.5229 1.8774 0.9105 H 1 <0> 0.0836 29 H8 -2.0218 -0.2335 -0.6688 H 1 <0> 0.0731 30 H9 -1.3910 -1.6118 0.2726 H 1 <0> 0.0685 31 H10 -2.0328 1.1787 1.3544 H 1 <0> 0.0724 32 H11 -2.9724 -0.2993 1.6553 H 1 <0> 0.0705 33 H12 -3.6309 0.1671 3.3173 H 1 <0> 0.1279 34 H13 -4.5595 1.1563 5.3650 H 1 <0> 0.1277 35 H14 -0.6018 1.7357 6.8566 H 1 <0> 0.1264 36 H15 1.1450 1.7763 4.5982 H 1 <0> 0.0783 37 H16 1.1794 0.4091 5.7301 H 1 <0> 0.0761 38 H17 2.2463 -0.0219 3.4518 H 1 <0> 0.0743 39 H18 0.9894 -1.1893 3.9375 H 1 <0> 0.0687 40 H19 2.4651 0.9141 0.8393 H 1 <0> 0.0914 41 H20 3.0235 -0.7463 1.2309 H 1 <0> 0.0915 42 H21 2.7430 -2.1286 -1.9158 H 1 <0> 0.3860 43 H22 -3.3092 1.4071 8.0851 H 1 <0> 0.3906 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 34 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 35 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 22 1 43 20 24 1 44 22 23 2 45 24 42 1 46 25 43 1 @MOLECULE ZINC04175421 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6901 0.2470 -1.2765 C.3 1 <0> -0.1504 2 C2 0.0276 0.1628 0.1001 C.3 1 <0> -0.0809 3 H1 -0.0458 1.1619 0.5298 H 1 <0> 0.0692 4 C3 -1.3735 -0.4347 -0.0438 C.3 1 <0> -0.1230 5 C4 -2.0994 0.2421 -1.2083 C.3 1 <0> -0.1268 6 C5 -3.5005 -0.3554 -1.3523 C.3 1 <0> -0.1146 7 C6 -4.2263 0.3213 -2.5167 C.3 1 <0> -0.0977 8 C7 -3.5085 -0.0098 -3.8267 C.3 1 <0> -0.1492 9 C8 -5.6682 -0.1861 -2.5829 C.3 1 <0> -0.1489 10 C9 0.8653 -0.7219 1.0131 C.3 1 <0> -0.0793 11 H2 1.8815 -0.3412 1.0976 H 1 <0> 0.0674 12 C10 0.8827 -2.1807 0.4816 C.3 1 <0> -0.1232 13 C11 -0.0050 -3.0130 1.4517 C.3 1 <0> -0.1158 14 C12 -0.8323 -1.9217 2.1526 C.3 1 <0> -0.1144 15 H3 -1.5591 -1.5288 1.4144 H 1 <0> 0.1075 16 C13 0.2497 -0.8549 2.4202 C.3 1 <0> -0.0427 17 C14 -0.3495 0.3819 3.0236 C.3 1 <0> -0.1026 18 C15 -1.2960 0.0540 4.1872 C.3 1 <0> -0.1072 19 C16 -1.2912 -1.4129 4.5695 C.3 1 <0> -0.0706 20 H4 -0.3200 -1.6787 5.0000 H 1 <0> 0.0761 21 C17 -1.5911 -2.3208 3.3797 C.3 1 <0> -0.0657 22 H5 -2.6675 -2.2196 3.1390 H 1 <0> 0.0620 23 C18 -1.3557 -3.7743 3.7909 C.3 1 <0> -0.1089 24 C19 -2.3122 -4.1183 4.9402 C.3 1 <0> -0.1141 25 C20 -3.1641 -2.9031 5.2905 C.3 1 <0> -0.0685 26 H6 -3.7598 -2.6267 4.4079 H 1 <0> 0.0703 27 C21 -2.2999 -1.7102 5.6884 C.3 1 <0> -0.0487 28 C22 -3.1964 -0.4989 5.9354 C.3 1 <0> -0.1043 29 C23 -4.2146 -0.8056 7.0333 C.3 1 <0> -0.1527 30 C24 -5.0509 -2.0300 6.6679 C.3 1 <0> 0.1070 31 H7 -5.6334 -1.8171 5.7696 H 1 <0> 0.0506 32 C25 -4.1482 -3.2383 6.4112 C.3 1 <0> -0.1089 33 O1 -5.9454 -2.3303 7.7438 O.3 1 <0> -0.5710 34 C26 -1.5033 -2.0228 6.9600 C.3 1 <0> -0.1449 35 C27 1.3839 -1.3878 3.3088 C.3 1 <0> -0.1495 36 H8 0.7013 -0.7416 -1.7354 H 1 <0> 0.0554 37 H9 0.1282 0.9347 -1.9085 H 1 <0> 0.0566 38 H10 1.7126 0.6080 -1.1661 H 1 <0> 0.0503 39 H11 -1.2942 -1.5044 -0.2376 H 1 <0> 0.0724 40 H12 -1.9339 -0.2728 0.8770 H 1 <0> 0.0741 41 H13 -2.1787 1.3118 -1.0145 H 1 <0> 0.0577 42 H14 -1.5390 0.0802 -2.1291 H 1 <0> 0.0680 43 H15 -3.4211 -1.4251 -1.5460 H 1 <0> 0.0599 44 H16 -4.0609 -0.1936 -0.4315 H 1 <0> 0.0587 45 H17 -4.2276 1.4008 -2.3659 H 1 <0> 0.0672 46 H18 -3.5073 -1.0893 -3.9775 H 1 <0> 0.0531 47 H19 -4.0257 0.4724 -4.6563 H 1 <0> 0.0517 48 H20 -2.4813 0.3517 -3.7796 H 1 <0> 0.0562 49 H21 -6.1796 0.0498 -1.6497 H 1 <0> 0.0529 50 H22 -6.1854 0.2961 -3.4125 H 1 <0> 0.0531 51 H23 -5.6670 -1.2656 -2.7337 H 1 <0> 0.0535 52 H24 0.4673 -2.2143 -0.5240 H 1 <0> 0.0675 53 H25 1.9010 -2.5656 0.4847 H 1 <0> 0.0575 54 H26 -0.6637 -3.6728 0.8808 H 1 <0> 0.0560 55 H27 0.5923 -3.5864 2.1480 H 1 <0> 0.0692 56 H28 0.4577 1.0345 3.3962 H 1 <0> 0.0534 57 H29 -0.9102 0.9634 2.2818 H 1 <0> 0.0628 58 H30 -1.0066 0.6571 5.0582 H 1 <0> 0.0572 59 H31 -2.3136 0.3545 3.9042 H 1 <0> 0.0592 60 H32 -1.5531 -4.4313 2.9449 H 1 <0> 0.0621 61 H33 -0.3269 -3.9004 4.1248 H 1 <0> 0.0607 62 H34 -2.9680 -4.9345 4.6185 H 1 <0> 0.0582 63 H35 -1.7433 -4.4521 5.8045 H 1 <0> 0.0632 64 H36 -2.5851 0.3523 6.2407 H 1 <0> 0.0683 65 H37 -3.7284 -0.2467 5.0154 H 1 <0> 0.0635 66 H38 -3.7149 -0.9671 7.9854 H 1 <0> 0.0720 67 H39 -4.8833 0.0573 7.1420 H 1 <0> 0.0577 68 H40 -4.7716 -4.0815 6.0924 H 1 <0> 0.0636 69 H41 -3.6267 -3.5180 7.3197 H 1 <0> 0.0724 70 H42 -6.5611 -1.6151 7.9547 H 1 <0> 0.3767 71 H43 -0.8868 -1.1632 7.2230 H 1 <0> 0.0525 72 H44 -2.1924 -2.2391 7.7764 H 1 <0> 0.0572 73 H45 -0.8643 -2.8883 6.7849 H 1 <0> 0.0561 74 H46 2.2832 -0.7942 3.1451 H 1 <0> 0.0490 75 H47 1.0884 -1.3186 4.3557 H 1 <0> 0.0584 76 H48 1.5847 -2.4289 3.0561 H 1 <0> 0.0591 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC04175422 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2085 1.4015 0.1625 C.3 1 <0> -0.1557 2 C2 0.0049 -0.1058 -0.0037 C.3 1 <0> -0.0863 3 H1 -1.0611 -0.3325 0.0132 H 1 <0> 0.0773 4 C3 0.7014 -0.8438 1.1414 C.3 1 <0> -0.1163 5 C4 0.0227 -0.4872 2.4655 C.3 1 <0> -0.1221 6 C5 0.7192 -1.2252 3.6105 C.3 1 <0> -0.1150 7 C6 0.0405 -0.8686 4.9346 C.3 1 <0> -0.0982 8 C7 -1.3963 -1.3943 4.9290 C.3 1 <0> -0.1493 9 C8 0.8124 -1.5065 6.0914 C.3 1 <0> -0.1490 10 C9 0.5996 -0.5557 -1.3350 C.3 1 <0> -0.0792 11 H2 1.6466 -0.2923 -1.4129 H 1 <0> 0.0695 12 C10 0.3901 -2.0789 -1.5384 C.3 1 <0> -0.1211 13 C11 -0.1888 -2.2518 -2.9739 C.3 1 <0> -0.1164 14 C12 0.1793 -0.9101 -3.6284 C.3 1 <0> -0.0746 15 H3 1.2816 -0.8954 -3.7576 H 1 <0> 0.0632 16 C13 -0.1914 0.0795 -2.5027 C.3 1 <0> -0.0478 17 C14 0.2219 1.4791 -2.8650 C.3 1 <0> -0.1051 18 C15 -0.1856 1.8437 -4.2979 C.3 1 <0> -0.1075 19 C16 -1.0932 0.8084 -4.9355 C.3 1 <0> -0.0719 20 H4 -2.0436 0.7730 -4.3926 H 1 <0> 0.0782 21 C17 -0.4568 -0.5806 -4.9409 C.3 1 <0> -0.0674 22 H5 0.3499 -0.5792 -5.7000 H 1 <0> 0.0640 23 C18 -1.4989 -1.6042 -5.3885 C.3 1 <0> -0.1083 24 C19 -1.9508 -1.2504 -6.8119 C.3 1 <0> -0.1140 25 C20 -1.2219 -0.0009 -7.2946 C.3 1 <0> -0.0694 26 H6 -0.1417 -0.2100 -7.3089 H 1 <0> 0.0702 27 C21 -1.4758 1.1877 -6.3715 C.3 1 <0> -0.0479 28 C22 -0.6526 2.3819 -6.8482 C.3 1 <0> -0.1044 29 C23 -1.0151 2.7376 -8.2900 C.3 1 <0> -0.1528 30 C24 -0.8076 1.5382 -9.2114 C.3 1 <0> 0.1068 31 H7 0.2494 1.2659 -9.2197 H 1 <0> 0.0505 32 C25 -1.6329 0.3448 -8.7256 C.3 1 <0> -0.1088 33 O1 -1.2123 1.8833 -10.5383 O.3 1 <0> -0.5704 34 C26 -2.9620 1.5615 -6.3731 C.3 1 <0> -0.1449 35 C27 -1.6663 0.0165 -2.1096 C.3 1 <0> -0.1494 36 H8 1.2548 1.6487 -0.0171 H 1 <0> 0.0512 37 H9 -0.4186 1.9338 -0.5527 H 1 <0> 0.0614 38 H10 -0.0657 1.6956 1.1756 H 1 <0> 0.0538 39 H11 0.6326 -1.9189 0.9758 H 1 <0> 0.0616 40 H12 1.7499 -0.5484 1.1795 H 1 <0> 0.0576 41 H13 0.0915 0.5879 2.6310 H 1 <0> 0.0624 42 H14 -1.0258 -0.7826 2.4274 H 1 <0> 0.0619 43 H15 0.6504 -2.3003 3.4449 H 1 <0> 0.0599 44 H16 1.7677 -0.9298 3.6486 H 1 <0> 0.0594 45 H17 0.0307 0.2144 5.0578 H 1 <0> 0.0674 46 H18 -1.3866 -2.4772 4.8058 H 1 <0> 0.0531 47 H19 -1.8798 -1.1402 5.8723 H 1 <0> 0.0519 48 H20 -1.9463 -0.9398 4.1049 H 1 <0> 0.0563 49 H21 1.8361 -1.1321 6.0954 H 1 <0> 0.0532 50 H22 0.3289 -1.2525 7.0347 H 1 <0> 0.0534 51 H23 0.8222 -2.5895 5.9682 H 1 <0> 0.0535 52 H24 1.3424 -2.5998 -1.4577 H 1 <0> 0.0593 53 H25 -0.3166 -2.4616 -0.8040 H 1 <0> 0.0643 54 H26 0.3223 -3.0711 -3.4858 H 1 <0> 0.0575 55 H27 -1.2568 -2.4214 -2.9556 H 1 <0> 0.0716 56 H28 -0.2382 2.1929 -2.1660 H 1 <0> 0.0641 57 H29 1.3122 1.5810 -2.7605 H 1 <0> 0.0565 58 H30 -0.6959 2.8156 -4.2863 H 1 <0> 0.0588 59 H31 0.7218 1.9554 -4.9055 H 1 <0> 0.0584 60 H32 -1.0583 -2.6007 -5.3862 H 1 <0> 0.0625 61 H33 -2.3557 -1.5776 -4.7174 H 1 <0> 0.0620 62 H34 -1.7055 -2.0865 -7.4757 H 1 <0> 0.0588 63 H35 -3.0270 -1.0996 -6.8286 H 1 <0> 0.0640 64 H36 -0.8510 3.2423 -6.2059 H 1 <0> 0.0685 65 H37 0.4100 2.1355 -6.7972 H 1 <0> 0.0632 66 H38 -2.0462 3.0790 -8.3516 H 1 <0> 0.0720 67 H39 -0.3650 3.5558 -8.6240 H 1 <0> 0.0580 68 H40 -1.4223 -0.5157 -9.3711 H 1 <0> 0.0640 69 H41 -2.6918 0.5717 -8.7848 H 1 <0> 0.0727 70 H42 -0.7217 2.6246 -10.9189 H 1 <0> 0.3769 71 H43 -3.1254 2.4044 -5.7016 H 1 <0> 0.0530 72 H44 -3.2662 1.8371 -7.3828 H 1 <0> 0.0575 73 H45 -3.5514 0.7088 -6.0360 H 1 <0> 0.0563 74 H46 -1.8450 0.6781 -1.2619 H 1 <0> 0.0589 75 H47 -2.2809 0.3321 -2.9527 H 1 <0> 0.0590 76 H48 -1.9254 -1.0056 -1.8335 H 1 <0> 0.0575 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC01532729 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5408 0.0105 C.3 1 <0> -0.1436 2 C2 1.3844 2.1871 0.0006 C.3 1 <0> -0.0591 3 S1 2.3163 1.3009 1.3285 S.3 1 <0> -0.2218 4 S2 1.2039 -0.4623 1.3296 S.3 1 <0> -0.1757 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0263 6 H1 0.3441 -0.3742 -0.9645 H 1 <0> 0.1088 7 C4 -1.3869 -0.5581 0.3255 C.3 1 <0> -0.1003 8 C5 -1.3725 -2.0820 0.1895 C.3 1 <0> -0.1216 9 C6 -2.7614 -2.6361 0.5130 C.3 1 <0> -0.0912 10 C7 -2.7470 -4.1600 0.3770 C.3 1 <0> -0.1840 11 C8 -4.1151 -4.7057 0.6957 C.2 1 <0> 0.4878 12 O1 -5.0180 -3.9462 1.0031 O.co2 1 <0> -0.7000 13 O2 -4.3191 -5.9067 0.6461 O.co2 1 <0> -0.7085 14 H2 -0.5499 1.8763 0.9013 H 1 <0> 0.0919 15 H3 -0.5667 1.8858 -0.8664 H 1 <0> 0.1063 16 H4 1.8652 2.0369 -0.9661 H 1 <0> 0.1011 17 H5 1.3147 3.2504 0.2301 H 1 <0> 0.1216 18 H6 -1.6576 -0.2870 1.3460 H 1 <0> 0.0805 19 H7 -2.1160 -0.1384 -0.3675 H 1 <0> 0.0847 20 H8 -1.1018 -2.3532 -0.8309 H 1 <0> 0.0593 21 H9 -0.6434 -2.5018 0.8826 H 1 <0> 0.0606 22 H10 -3.0321 -2.3649 1.5335 H 1 <0> 0.0602 23 H11 -3.4905 -2.2163 -0.1800 H 1 <0> 0.0595 24 H12 -2.4763 -4.4311 -0.6434 H 1 <0> 0.0547 25 H13 -2.0179 -4.5797 1.0700 H 1 <0> 0.0553 @BOND 1 1 5 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 7 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 1 @MOLECULE ZINC04175424 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4846 1.4863 0.2067 C.3 1 <0> -0.1511 2 C2 -0.0411 0.0263 0.0944 C.3 1 <0> -0.0868 3 H1 -0.9180 -0.6211 0.0993 H 1 <0> 0.0775 4 C3 0.7325 -0.1728 -1.2105 C.3 1 <0> -0.1240 5 C4 -0.1740 0.1612 -2.3969 C.3 1 <0> -0.1228 6 C5 0.5997 -0.0379 -3.7018 C.3 1 <0> -0.1143 7 C6 -0.3069 0.2961 -4.8882 C.3 1 <0> -0.0980 8 C7 -0.6656 1.7830 -4.8532 C.3 1 <0> -0.1493 9 C8 0.4244 -0.0215 -6.1941 C.3 1 <0> -0.1489 10 C9 0.8571 -0.3248 1.2769 C.3 1 <0> -0.0793 11 H2 1.7759 0.2472 1.2628 H 1 <0> 0.0695 12 C10 0.0977 -0.1293 2.6149 C.3 1 <0> -0.1209 13 C11 0.3311 -1.4277 3.4429 C.3 1 <0> -0.1165 14 C12 1.5578 -2.0347 2.7423 C.3 1 <0> -0.0745 15 H3 2.4266 -1.3825 2.9703 H 1 <0> 0.0632 16 C13 1.1786 -1.8378 1.2586 C.3 1 <0> -0.0480 17 C14 2.3159 -2.2365 0.3596 C.3 1 <0> -0.1055 18 C15 2.9231 -3.5845 0.7677 C.3 1 <0> -0.1075 19 C16 2.1091 -4.3021 1.8281 C.3 1 <0> -0.0719 20 H4 1.1293 -4.5683 1.4175 H 1 <0> 0.0783 21 C17 1.9221 -3.4453 3.0792 C.3 1 <0> -0.0675 22 H5 2.8924 -3.4103 3.6123 H 1 <0> 0.0640 23 C18 0.9195 -4.1299 4.0066 C.3 1 <0> -0.1083 24 C19 1.4847 -5.4981 4.4116 C.3 1 <0> -0.1140 25 C20 2.8412 -5.7180 3.7506 C.3 1 <0> -0.0695 26 H6 3.5308 -4.9343 4.0985 H 1 <0> 0.0702 27 C21 2.7426 -5.6399 2.2295 C.3 1 <0> -0.0476 28 C22 4.1383 -5.7751 1.6256 C.3 1 <0> -0.1044 29 C23 4.7783 -7.0959 2.0528 C.3 1 <0> -0.1528 30 C24 4.8375 -7.2008 3.5747 C.3 1 <0> 0.1068 31 H7 5.4777 -6.4091 3.9681 H 1 <0> 0.0504 32 C25 3.4360 -7.0613 4.1727 C.3 1 <0> -0.1088 33 O1 5.3834 -8.4698 3.9422 O.3 1 <0> -0.5704 34 C26 1.8450 -6.7593 1.6911 C.3 1 <0> -0.1450 35 C27 -0.1164 -2.5494 0.8705 C.3 1 <0> -0.1492 36 H8 0.3923 2.1338 0.2017 H 1 <0> 0.0506 37 H9 -1.1262 1.7372 -0.6380 H 1 <0> 0.0543 38 H10 -1.0357 1.6282 1.1363 H 1 <0> 0.0530 39 H11 1.6020 0.4845 -1.2213 H 1 <0> 0.0574 40 H12 1.0600 -1.2098 -1.2841 H 1 <0> 0.0742 41 H13 -1.0435 -0.4960 -2.3861 H 1 <0> 0.0577 42 H14 -0.5015 1.1982 -2.3233 H 1 <0> 0.0655 43 H15 1.4691 0.6194 -3.7126 H 1 <0> 0.0597 44 H16 0.9272 -1.0749 -3.7754 H 1 <0> 0.0591 45 H17 -1.2181 -0.2990 -4.8281 H 1 <0> 0.0674 46 H18 0.2456 2.3782 -4.9134 H 1 <0> 0.0530 47 H19 -1.3115 2.0209 -5.6984 H 1 <0> 0.0518 48 H20 -1.1866 2.0093 -3.9229 H 1 <0> 0.0561 49 H21 0.6800 -1.0808 -6.2190 H 1 <0> 0.0531 50 H22 -0.2214 0.2164 -7.0393 H 1 <0> 0.0532 51 H23 1.3356 0.5736 -6.2543 H 1 <0> 0.0534 52 H24 0.5006 0.7287 3.1499 H 1 <0> 0.0593 53 H25 -0.9661 0.0050 2.4262 H 1 <0> 0.0641 54 H26 0.5783 -1.1715 4.4762 H 1 <0> 0.0576 55 H27 -0.5287 -2.0830 3.4081 H 1 <0> 0.0716 56 H28 1.9608 -2.3002 -0.6795 H 1 <0> 0.0656 57 H29 3.0974 -1.4629 0.3875 H 1 <0> 0.0569 58 H30 3.0029 -4.2227 -0.1220 H 1 <0> 0.0589 59 H31 3.9403 -3.4143 1.1433 H 1 <0> 0.0585 60 H32 0.7707 -3.5218 4.8984 H 1 <0> 0.0625 61 H33 -0.0290 -4.2664 3.4900 H 1 <0> 0.0621 62 H34 1.6096 -5.5178 5.4997 H 1 <0> 0.0588 63 H35 0.7867 -6.2819 4.1293 H 1 <0> 0.0640 64 H36 4.0696 -5.7458 0.5363 H 1 <0> 0.0685 65 H37 4.7643 -4.9479 1.9664 H 1 <0> 0.0632 66 H38 4.2248 -7.9385 1.6440 H 1 <0> 0.0720 67 H39 5.8005 -7.1354 1.6564 H 1 <0> 0.0580 68 H40 3.5152 -7.0844 5.2657 H 1 <0> 0.0640 69 H41 2.8077 -7.8855 3.8531 H 1 <0> 0.0727 70 H42 6.2783 -8.6242 3.6098 H 1 <0> 0.3769 71 H43 1.7785 -6.6814 0.6059 H 1 <0> 0.0530 72 H44 2.2692 -7.7265 1.9606 H 1 <0> 0.0575 73 H45 0.8489 -6.6661 2.1238 H 1 <0> 0.0563 74 H46 -0.3675 -2.3090 -0.1626 H 1 <0> 0.0592 75 H47 0.0169 -3.6266 0.9708 H 1 <0> 0.0589 76 H48 -0.9224 -2.2204 1.5264 H 1 <0> 0.0573 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC00057163 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0250 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3182 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1174 4 C3 -2.3775 0.1074 0.0195 C.ar 1 <0> -0.1750 5 C4 -3.6039 -0.5182 0.0273 C.ar 1 <0> -0.0785 6 C5 -3.6760 -1.9073 0.0258 C.ar 1 <0> 0.0606 7 C6 -2.4900 -2.6627 0.0163 C.ar 1 <0> -0.0596 8 C7 -1.2514 -2.0173 0.0032 C.ar 1 <0> -0.1296 9 C8 -2.9042 -4.0678 0.0173 C.2 1 <0> -0.2147 10 C9 -4.2466 -4.0819 0.0268 C.2 1 <0> 0.0953 11 N1 -4.7264 -2.8008 0.0320 N.pl3 1 <0> -0.5861 12 H1 -5.6653 -2.5573 0.0395 H 1 <0> 0.4235 13 C10 -1.9955 -5.2700 0.0084 C.3 1 <0> -0.0604 14 C11 -1.5766 -5.6033 1.4417 C.3 1 <0> -0.0088 15 N2 -0.6908 -6.7751 1.4330 N.4 1 <0> -0.6388 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1046 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0583 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0578 19 H5 -2.3273 1.1863 0.0211 H 1 <0> 0.1379 20 H6 -4.5100 0.0696 0.0350 H 1 <0> 0.1299 21 H7 -0.3384 -2.5942 -0.0083 H 1 <0> 0.1271 22 H8 -4.8572 -4.9726 0.0298 H 1 <0> 0.1743 23 H9 -2.5227 -6.1208 -0.4233 H 1 <0> 0.0918 24 H10 -1.1094 -5.0512 -0.5876 H 1 <0> 0.0925 25 H11 -1.0494 -4.7525 1.8733 H 1 <0> 0.1338 26 H12 -2.4627 -5.8220 2.0376 H 1 <0> 0.1327 27 H13 -1.1788 -7.5627 1.0334 H 1 <0> 0.4342 28 H14 0.1294 -6.5726 0.8813 H 1 <0> 0.4352 29 H15 -0.4145 -6.9949 2.3782 H 1 <0> 0.4376 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 11 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 21 1 17 9 10 2 18 9 13 1 19 10 11 1 20 10 22 1 21 11 12 1 22 13 14 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE ZINC01532728 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0898 1.4479 -0.0569 C.3 1 <0> -0.0528 2 N1 0.0233 -0.0184 0.0024 N.4 1 <0> -0.2457 3 C2 0.7575 -0.4945 1.1823 C.3 1 <0> -0.0531 4 C3 -1.3804 -0.4415 0.0955 C.3 1 <0> -0.0442 5 C4 0.6262 -0.5854 -1.2112 C.3 1 <0> -0.0824 6 C5 2.0828 -0.2038 -1.2739 C.2 1 <0> 0.4909 7 O1 2.5479 0.5638 -0.4488 O.co2 1 <0> -0.6685 8 O2 2.7960 -0.6627 -2.1499 O.co2 1 <0> -0.6377 9 H1 1.1294 1.7677 0.0150 H 1 <0> 0.1575 10 H2 -0.3320 1.7929 -1.0009 H 1 <0> 0.1014 11 H3 -0.4786 1.8712 0.7712 H 1 <0> 0.1010 12 H4 0.2288 -0.1913 2.0860 H 1 <0> 0.1017 13 H5 0.8297 -1.5817 1.1511 H 1 <0> 0.1019 14 H6 1.7588 -0.0639 1.1854 H 1 <0> 0.1561 15 H7 -1.9252 -0.0882 -0.7800 H 1 <0> 0.1108 16 H8 -1.4297 -1.5295 0.1395 H 1 <0> 0.1109 17 H9 -1.8277 -0.0208 0.9960 H 1 <0> 0.1113 18 H10 0.5358 -1.6714 -1.1885 H 1 <0> 0.1204 19 H11 0.1105 -0.1961 -2.0891 H 1 <0> 0.1204 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 15 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 2 18 6 8 1 @MOLECULE ZINC00057162 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0320 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3211 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.0815 4 C3 -2.3775 0.1074 0.0195 C.ar 1 <0> -0.1832 5 C4 -3.6039 -0.5182 0.0273 C.ar 1 <0> -0.1024 6 C5 -3.6760 -1.9073 0.0258 C.ar 1 <0> 0.0693 7 C6 -2.4900 -2.6627 0.0163 C.ar 1 <0> -0.0527 8 C7 -1.2514 -2.0173 0.0032 C.ar 1 <0> -0.0908 9 C8 -2.9042 -4.0678 0.0173 C.2 1 <0> -0.1026 10 C9 -4.2466 -4.0819 0.0268 C.2 1 <0> 0.0325 11 N1 -4.7264 -2.8008 0.0320 N.pl3 1 <0> -0.6013 12 H1 -5.6653 -2.5573 0.0395 H 1 <0> 0.4082 13 C10 -1.9955 -5.2700 0.0084 C.3 1 <0> -0.1236 14 C11 -1.5829 -5.5983 1.4201 C.2 1 <0> 0.4945 15 O2 -1.9891 -4.9190 2.3475 O.co2 1 <0> -0.6871 16 O3 -0.8429 -6.5431 1.6348 O.co2 1 <0> -0.7086 17 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0926 18 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0488 19 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0499 20 H5 -2.3273 1.1863 0.0211 H 1 <0> 0.1242 21 H6 -4.5100 0.0696 0.0350 H 1 <0> 0.1165 22 H7 -0.3384 -2.5942 -0.0083 H 1 <0> 0.1274 23 H8 -4.8572 -4.9726 0.0298 H 1 <0> 0.1636 24 H9 -2.5227 -6.1208 -0.4233 H 1 <0> 0.0659 25 H10 -1.1094 -5.0512 -0.5876 H 1 <0> 0.0665 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 11 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 22 1 17 9 10 2 18 9 13 1 19 10 11 1 20 10 23 1 21 11 12 1 22 13 14 1 23 13 24 1 24 13 25 1 25 14 15 2 26 14 16 1 @MOLECULE ZINC19850691 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.7829 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5221 3 O1 0.0204 -0.6193 1.0545 O.co2 1 <0> -0.7040 4 O2 0.0003 -0.6079 -1.0571 O.co2 1 <0> -0.7059 5 P1 1.6919 2.1338 -0.0026 P.3 1 <0> 2.2675 6 O3 2.4756 1.5218 1.1799 O.2 1 <0> -1.1001 7 O4 2.3755 1.7416 -1.3315 O.3 1 <0> -1.1027 8 O5 1.6733 3.7375 0.1384 O.3 1 <0> -0.9083 9 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0578 10 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0561 11 H3 2.5514 4.1425 0.1389 H 1 <0> 0.4004 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 5 6 2 8 5 7 1 9 5 8 1 10 8 11 1 @MOLECULE ZINC01532714 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5386 1.3265 -0.0156 C.3 1 <0> -0.0564 2 N1 0.0207 -0.0467 0.0478 N.4 1 <0> -0.2680 3 C2 0.5070 -0.6975 1.2717 C.3 1 <0> -0.0422 4 C3 -1.4480 -0.0161 0.0600 C.3 1 <0> -0.0426 5 C4 0.4850 -0.7998 -1.1249 C.3 1 <0> -0.0076 6 C5 2.0115 -0.7312 -1.2034 C.3 1 <0> 0.0999 7 O1 2.5777 -1.4543 -0.1086 O.3 1 <0> -0.7607 8 P1 4.1648 -1.5922 0.1240 P.3 1 <0> 2.2163 9 O2 4.8233 -2.1718 -1.1478 O.2 1 <0> -1.0907 10 O3 4.7640 -0.2004 0.4255 O.3 1 <0> -1.0865 11 O4 4.4414 -2.5765 1.3677 O.3 1 <0> -0.7543 12 C6 5.7534 -2.9844 1.7607 C.3 1 <0> 0.1088 13 C7 5.6571 -3.9141 2.9720 C.3 1 <0> 0.1047 14 H1 4.9945 -4.7475 2.7385 H 1 <0> 0.1109 15 C8 7.0485 -4.4495 3.3158 C.3 1 <0> 0.0434 16 O5 6.9430 -5.4066 4.3717 O.3 1 <0> -0.5636 17 O6 5.1362 -3.1897 4.0882 O.3 1 <0> -0.5477 18 H2 1.6283 1.3037 -0.0246 H 1 <0> 0.1312 19 H3 0.1777 1.8094 -0.9237 H 1 <0> 0.1194 20 H4 0.1940 1.8853 0.8546 H 1 <0> 0.1202 21 H5 0.0212 -0.2501 2.1388 H 1 <0> 0.1088 22 H6 0.2749 -1.7618 1.2341 H 1 <0> 0.1188 23 H7 1.5859 -0.5635 1.3503 H 1 <0> 0.1373 24 H8 -1.8088 0.4668 -0.8481 H 1 <0> 0.1170 25 H9 -1.8323 -1.0350 0.1070 H 1 <0> 0.1178 26 H10 -1.7925 0.5427 0.9301 H 1 <0> 0.1179 27 H11 0.1722 -1.8401 -1.0358 H 1 <0> 0.1346 28 H12 0.0550 -0.3671 -2.0282 H 1 <0> 0.1371 29 H13 2.3472 -1.1717 -2.1422 H 1 <0> 0.1027 30 H14 2.3313 0.3097 -1.1556 H 1 <0> 0.0798 31 H15 6.2325 -3.5112 0.9354 H 1 <0> 0.0677 32 H16 6.3437 -2.1063 2.0226 H 1 <0> 0.0603 33 H17 7.4823 -4.9252 2.4363 H 1 <0> 0.0604 34 H18 7.6863 -3.6253 3.6350 H 1 <0> 0.0537 35 H19 7.7891 -5.7888 4.6421 H 1 <0> 0.3802 36 H20 5.6762 -2.4322 4.3521 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 24 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 8 9 2 22 8 10 1 23 8 11 1 24 11 12 1 25 12 13 1 26 12 31 1 27 12 32 1 28 13 14 1 29 13 15 1 30 13 17 1 31 15 16 1 32 15 33 1 33 15 34 1 34 16 35 1 35 17 36 1 @MOLECULE ZINC00057152 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0533 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3877 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0469 4 C3 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0098 5 C4 2.1588 -0.0534 -1.1571 C.3 1 <0> -0.0586 6 C5 2.8641 -0.5394 -2.3970 C.2 1 <0> -0.2115 7 C6 3.5615 -1.6794 -2.5236 C.2 1 <0> 0.0944 8 N2 4.0581 -1.7840 -3.7940 N.pl3 1 <0> -0.5865 9 H1 4.5943 -2.5219 -4.1239 H 1 <0> 0.4233 10 C7 3.6821 -0.6840 -4.5358 C.ar 1 <0> 0.0612 11 C8 2.9133 0.1398 -3.6940 C.ar 1 <0> -0.0592 12 C9 2.3863 1.3376 -4.1813 C.ar 1 <0> -0.1288 13 C10 2.6222 1.7036 -5.4916 C.ar 1 <0> 0.1168 14 C11 3.3808 0.8843 -6.3233 C.ar 1 <0> -0.1755 15 C12 3.9118 -0.2955 -5.8512 C.ar 1 <0> -0.0787 16 O1 2.1111 2.8687 -5.9718 O.3 1 <0> -0.3184 17 C13 2.3930 3.1873 -7.3360 C.3 1 <0> 0.0251 18 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1253 19 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1224 20 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1236 21 H5 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1212 22 H6 -1.3613 -1.6024 0.0065 H 1 <0> 0.1223 23 H7 -1.8863 -0.1610 0.9092 H 1 <0> 0.1235 24 H8 0.6270 -1.5648 -1.2578 H 1 <0> 0.1296 25 H9 0.2158 -0.0447 -2.0875 H 1 <0> 0.1300 26 H10 2.2214 1.0336 -1.1059 H 1 <0> 0.0919 27 H11 2.6326 -0.4865 -0.2761 H 1 <0> 0.0908 28 H12 3.7090 -2.4063 -1.7386 H 1 <0> 0.1741 29 H13 1.7974 1.9738 -3.5372 H 1 <0> 0.1262 30 H14 3.5592 1.1795 -7.3468 H 1 <0> 0.1376 31 H15 4.4976 -0.9241 -6.5054 H 1 <0> 0.1297 32 H16 3.4714 3.2605 -7.4767 H 1 <0> 0.0582 33 H17 1.9946 2.4046 -7.9817 H 1 <0> 0.0576 34 H18 1.9279 4.1397 -7.5903 H 1 <0> 0.1043 35 H19 0.4901 -0.3383 0.8195 H 1 <0> 0.4258 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 35 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 11 1 18 6 7 2 19 7 8 1 20 7 28 1 21 8 9 1 22 8 10 1 23 10 15 ar 24 10 11 ar 25 11 12 ar 26 12 13 ar 27 12 29 1 28 13 14 ar 29 13 16 1 30 14 15 ar 31 14 30 1 32 15 31 1 33 16 17 1 34 17 32 1 35 17 33 1 36 17 34 1 @MOLECULE ZINC33689262 31 31 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] dihydrogen phosphate @ATOM 1 C1 2.2908 5.5577 -1.1397 C.3 1 <0> 0.0892 2 C2 0.8295 5.1060 -1.1789 C.3 1 <0> 0.1432 3 H1 0.2656 5.5050 -0.3229 H 1 <0> 0.0756 4 C3 0.7689 3.5778 -1.2191 C.3 1 <0> 0.0774 5 H2 1.3330 3.1797 -2.0754 H 1 <0> 0.0729 6 C4 -0.6931 3.1254 -1.2571 C.3 1 <0> 0.1106 7 H3 -1.2183 3.5354 -2.1324 H 1 <0> 0.0545 8 C5 -0.7465 1.5946 -1.2366 C.3 1 <0> 0.0920 9 H4 -0.3273 1.1632 -2.1575 H 1 <0> 0.0676 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0772 11 H5 -0.0352 -0.0124 0.0676 H 1 <0> 0.0561 12 C7 1.4231 1.6170 -0.0028 C.3 1 <0> 0.2931 13 H6 2.0109 1.2629 -0.8625 H 1 <0> 0.0437 14 O1 1.4009 3.0450 -0.0534 O.3 1 <0> -0.3659 15 O2 2.0973 1.1924 1.1834 O.3 1 <0> -0.7308 16 P1 3.6839 0.9251 1.2423 P.3 1 <0> 2.1232 17 O3 4.0590 -0.0508 0.1948 O.2 1 <0> -1.1618 18 O4 4.4705 2.3078 0.9941 O.3 1 <0> -1.1860 19 O5 4.0757 0.3370 2.6889 O.3 1 <0> -1.1738 20 O6 -0.6839 1.5478 1.1819 O.3 1 <0> -0.5662 21 O7 -2.1086 1.1643 -1.1977 O.3 1 <0> -0.5917 22 O8 -1.3828 3.6426 -0.1175 O.3 1 <0> -0.5537 23 O9 0.1975 5.6386 -2.3447 O.3 1 <0> -0.5861 24 O10 2.3467 6.9772 -0.9849 O.3 1 <0> -0.6009 25 H7 2.8008 5.0761 -0.2924 H 1 <0> 0.0922 26 H8 2.7884 5.2713 -2.0780 H 1 <0> 0.0445 27 H9 -0.2988 1.2802 2.1769 H 1 <0> 0.4115 28 H10 -2.3458 0.0903 -1.1784 H 1 <0> 0.4043 29 H11 -2.4505 3.4207 0.0267 H 1 <0> 0.3972 30 H12 -0.8618 5.4198 -2.5446 H 1 <0> 0.3902 31 H13 3.3201 7.4872 -0.9359 H 1 <0> 0.4006 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 22 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 1 18 10 12 1 19 10 20 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 20 27 1 28 21 28 1 29 22 29 1 30 23 30 1 31 24 31 1 @MOLECULE ZINC04262223 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2063 1.5150 0.1134 C.3 1 <0> -0.1549 2 C2 0.0030 0.0027 0.0021 C.3 1 <0> -0.0846 3 H1 -1.0632 -0.2230 0.0214 H 1 <0> 0.0754 4 C3 0.6928 -0.6925 1.1776 C.3 1 <0> -0.1175 5 C4 0.0069 -0.2870 2.4838 C.3 1 <0> -0.1214 6 C5 0.6967 -0.9822 3.6592 C.3 1 <0> -0.1150 7 C6 0.0109 -0.5766 4.9654 C.3 1 <0> -0.0982 8 C7 -1.4262 -1.1018 4.9713 C.3 1 <0> -0.1493 9 C8 0.7761 -1.1714 6.1493 C.3 1 <0> -0.1490 10 C9 0.6065 -0.4977 -1.3118 C.3 1 <0> -0.0722 11 H2 1.6565 -0.2125 -1.3773 H 1 <0> 0.0684 12 C10 0.4605 -2.0364 -1.4180 C.3 1 <0> -0.1206 13 C11 -0.3311 -2.3119 -2.7256 C.3 1 <0> -0.1162 14 C12 -0.0550 -1.0594 -3.5640 C.3 1 <0> -0.0824 15 H3 0.9542 -1.0925 -3.9746 H 1 <0> 0.0699 16 C13 -0.1693 0.0655 -2.4981 C.3 1 <0> -0.0547 17 C14 0.3723 1.3384 -3.1187 C.3 1 <0> -0.1064 18 C15 -0.5540 1.7069 -4.2901 C.3 1 <0> -0.1183 19 C16 -0.6390 0.5746 -5.3077 C.3 1 <0> -0.0679 20 H4 0.3442 0.4280 -5.7547 H 1 <0> 0.0619 21 C17 -1.0606 -0.7605 -4.6601 C.3 1 <0> -0.0744 22 H5 -2.0555 -0.6533 -4.2279 H 1 <0> 0.0817 23 C18 -1.0483 -1.8720 -5.7104 C.3 1 <0> -0.1111 24 C19 -2.0304 -1.5244 -6.8312 C.3 1 <0> -0.1150 25 C20 -1.6151 -0.2043 -7.4835 C.3 1 <0> -0.0704 26 H6 -0.6121 -0.3043 -7.8983 H 1 <0> 0.0701 27 C21 -1.6342 0.9356 -6.4111 C.3 1 <0> -0.0466 28 C22 -1.2135 2.2533 -7.0654 C.3 1 <0> -0.1087 29 C23 -2.2046 2.6128 -8.1739 C.3 1 <0> -0.1503 30 C24 -2.2179 1.5027 -9.2267 C.3 1 <0> 0.1044 31 H7 -1.2204 1.3934 -9.6522 H 1 <0> 0.0466 32 C25 -2.5972 0.1434 -8.6036 C.3 1 <0> -0.1093 33 O1 -3.1434 1.8391 -10.2622 O.3 1 <0> -0.5696 34 C26 -3.0322 1.0868 -5.8082 C.3 1 <0> -0.1489 35 C27 -1.6361 0.2627 -2.1104 C.3 1 <0> -0.1515 36 H8 1.2729 1.7362 0.1539 H 1 <0> 0.0511 37 H9 -0.2338 2.0057 -0.7547 H 1 <0> 0.0627 38 H10 -0.2752 1.8806 1.0204 H 1 <0> 0.0527 39 H11 0.6244 -1.7731 1.0516 H 1 <0> 0.0630 40 H12 1.7412 -0.3962 1.2105 H 1 <0> 0.0580 41 H13 0.0753 0.7936 2.6098 H 1 <0> 0.0616 42 H14 -1.0415 -0.5833 2.4508 H 1 <0> 0.0618 43 H15 0.6284 -2.0627 3.5332 H 1 <0> 0.0599 44 H16 1.7452 -0.6859 3.6922 H 1 <0> 0.0594 45 H17 0.0009 0.5102 5.0483 H 1 <0> 0.0675 46 H18 -1.4162 -2.1885 4.8884 H 1 <0> 0.0531 47 H19 -1.9148 -0.8128 5.9018 H 1 <0> 0.0519 48 H20 -1.9713 -0.6780 4.1278 H 1 <0> 0.0563 49 H21 1.7998 -0.7973 6.1451 H 1 <0> 0.0532 50 H22 0.2875 -0.8825 7.0798 H 1 <0> 0.0534 51 H23 0.7860 -2.2582 6.0664 H 1 <0> 0.0535 52 H24 1.4443 -2.5028 -1.4708 H 1 <0> 0.0596 53 H25 -0.0903 -2.4201 -0.5592 H 1 <0> 0.0657 54 H26 0.0489 -3.2026 -3.2261 H 1 <0> 0.0608 55 H27 -1.3966 -2.4099 -2.5180 H 1 <0> 0.0655 56 H28 0.3726 2.1400 -2.3800 H 1 <0> 0.0662 57 H29 1.3849 1.1705 -3.4853 H 1 <0> 0.0596 58 H30 -1.5518 1.9153 -3.9041 H 1 <0> 0.0686 59 H31 -0.1691 2.6002 -4.7819 H 1 <0> 0.0602 60 H32 -0.0447 -1.9700 -6.1242 H 1 <0> 0.0593 61 H33 -1.3440 -2.8132 -5.2470 H 1 <0> 0.0626 62 H34 -2.0233 -2.3172 -7.5792 H 1 <0> 0.0610 63 H35 -3.0338 -1.4250 -6.4170 H 1 <0> 0.0653 64 H36 -1.2044 3.0444 -6.3157 H 1 <0> 0.0692 65 H37 -0.2160 2.1451 -7.4912 H 1 <0> 0.0613 66 H38 -3.2021 2.7216 -7.7481 H 1 <0> 0.0737 67 H39 -1.9041 3.5515 -8.6394 H 1 <0> 0.0626 68 H40 -2.5920 -0.6503 -9.3506 H 1 <0> 0.0699 69 H41 -3.6000 0.2454 -8.1888 H 1 <0> 0.0685 70 H42 -2.9372 2.6650 -10.7211 H 1 <0> 0.3776 71 H43 -3.0205 1.8766 -5.0570 H 1 <0> 0.0565 72 H44 -3.7413 1.3442 -6.5950 H 1 <0> 0.0581 73 H45 -3.3308 0.1474 -5.3430 H 1 <0> 0.0601 74 H46 -1.7097 1.0410 -1.3508 H 1 <0> 0.0589 75 H47 -2.2079 0.5583 -2.9900 H 1 <0> 0.0621 76 H48 -2.0358 -0.6707 -1.7140 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC04404494 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2065 1.5132 0.1145 C.3 1 <0> -0.1548 2 C2 0.0028 0.0010 0.0021 C.3 1 <0> -0.0845 3 H1 -1.0635 -0.2244 0.0211 H 1 <0> 0.0754 4 C3 0.6922 -0.6953 1.1772 C.3 1 <0> -0.1175 5 C4 0.0063 -0.2904 2.4835 C.3 1 <0> -0.1214 6 C5 0.6957 -0.9867 3.6586 C.3 1 <0> -0.1150 7 C6 0.0098 -0.5819 4.9650 C.3 1 <0> -0.0981 8 C7 -1.4274 -1.1066 4.9703 C.3 1 <0> -0.1493 9 C8 0.7747 -1.1777 6.1485 C.3 1 <0> -0.1490 10 C9 0.6063 -0.4986 -1.3121 C.3 1 <0> -0.0722 11 H2 1.6563 -0.2135 -1.3773 H 1 <0> 0.0681 12 C10 0.4602 -2.0371 -1.4192 C.3 1 <0> -0.1205 13 C11 -0.3312 -2.3120 -2.7271 C.3 1 <0> -0.1163 14 C12 -0.0549 -1.0587 -3.5646 C.3 1 <0> -0.0820 15 H3 0.9542 -1.0915 -3.9755 H 1 <0> 0.0689 16 C13 -0.1692 0.0656 -2.4979 C.3 1 <0> -0.0543 17 C14 0.3718 1.3393 -3.1171 C.3 1 <0> -0.1062 18 C15 -0.5558 1.7088 -4.2870 C.3 1 <0> -0.1186 19 C16 -0.6421 0.5777 -5.3057 C.3 1 <0> -0.0715 20 H4 0.3403 0.4327 -5.7553 H 1 <0> 0.0671 21 C17 -1.0610 -0.7592 -4.6601 C.3 1 <0> -0.0743 22 H5 -2.0560 -0.6543 -4.2276 H 1 <0> 0.0806 23 C18 -1.0472 -1.8687 -5.7126 C.3 1 <0> -0.1133 24 C19 -2.0290 -1.5206 -6.8332 C.3 1 <0> -0.1187 25 C20 -1.6154 -0.1986 -7.4832 C.3 1 <0> -0.0698 26 H6 -2.3134 0.0479 -8.2833 H 1 <0> 0.0755 27 C21 -1.6405 0.9388 -6.4064 C.3 1 <0> -0.0451 28 C22 -1.2237 2.2591 -7.0584 C.3 1 <0> -0.1053 29 C23 0.1793 2.1123 -7.6511 C.3 1 <0> -0.1523 30 C24 0.1743 1.0034 -8.7054 C.3 1 <0> 0.1055 31 H7 1.1742 0.8978 -9.1262 H 1 <0> 0.0458 32 C25 -0.2046 -0.3350 -8.0599 C.3 1 <0> -0.1102 33 O1 -0.7470 1.3387 -9.7450 O.3 1 <0> -0.5623 34 C26 -3.0388 1.0813 -5.8018 C.3 1 <0> -0.1451 35 C27 -1.6361 0.2623 -2.1102 C.3 1 <0> -0.1514 36 H8 1.2731 1.7341 0.1549 H 1 <0> 0.0509 37 H9 -0.2337 2.0046 -0.7531 H 1 <0> 0.0628 38 H10 -0.2747 1.8782 1.0219 H 1 <0> 0.0525 39 H11 0.6235 -1.7757 1.0504 H 1 <0> 0.0630 40 H12 1.7407 -0.3993 1.2105 H 1 <0> 0.0579 41 H13 0.0750 0.7900 2.6103 H 1 <0> 0.0616 42 H14 -1.0422 -0.5864 2.4503 H 1 <0> 0.0618 43 H15 0.6271 -2.0671 3.5318 H 1 <0> 0.0599 44 H16 1.7443 -0.6907 3.6919 H 1 <0> 0.0594 45 H17 0.0002 0.5049 5.0486 H 1 <0> 0.0674 46 H18 -1.4177 -2.1933 4.8866 H 1 <0> 0.0531 47 H19 -1.9160 -0.8182 5.9009 H 1 <0> 0.0519 48 H20 -1.9723 -0.6821 4.1271 H 1 <0> 0.0563 49 H21 1.7986 -0.8039 6.1447 H 1 <0> 0.0532 50 H22 0.2860 -0.8893 7.0792 H 1 <0> 0.0534 51 H23 0.7844 -2.2645 6.0648 H 1 <0> 0.0535 52 H24 1.4439 -2.5036 -1.4722 H 1 <0> 0.0593 53 H25 -0.0908 -2.4213 -0.5608 H 1 <0> 0.0655 54 H26 0.0489 -3.2023 -3.2281 H 1 <0> 0.0606 55 H27 -1.3968 -2.4101 -2.5197 H 1 <0> 0.0654 56 H28 0.3728 2.1399 -2.3774 H 1 <0> 0.0657 57 H29 1.3841 1.1719 -3.4851 H 1 <0> 0.0587 58 H30 -1.5532 1.9167 -3.8995 H 1 <0> 0.0677 59 H31 -0.1717 2.6028 -4.7783 H 1 <0> 0.0598 60 H32 -0.0433 -1.9649 -6.1260 H 1 <0> 0.0607 61 H33 -1.3420 -2.8111 -5.2510 H 1 <0> 0.0598 62 H34 -2.0203 -2.3121 -7.5826 H 1 <0> 0.0586 63 H35 -3.0328 -1.4235 -6.4195 H 1 <0> 0.0633 64 H36 -1.9284 2.5118 -7.8505 H 1 <0> 0.0659 65 H37 -1.2205 3.0499 -6.3082 H 1 <0> 0.0623 66 H38 0.4782 3.0526 -8.1143 H 1 <0> 0.0608 67 H39 0.8835 1.8574 -6.8591 H 1 <0> 0.0733 68 H40 0.4927 -0.5826 -7.2594 H 1 <0> 0.0817 69 H41 -0.1934 -1.1268 -8.8089 H 1 <0> 0.0665 70 H42 -0.5407 2.1657 -10.2017 H 1 <0> 0.3754 71 H43 -3.0300 1.8680 -5.0474 H 1 <0> 0.0559 72 H44 -3.7496 1.3386 -6.5869 H 1 <0> 0.0518 73 H45 -3.3328 0.1386 -5.3401 H 1 <0> 0.0602 74 H46 -1.7098 1.0404 -1.3504 H 1 <0> 0.0586 75 H47 -2.2079 0.5580 -2.9898 H 1 <0> 0.0624 76 H48 -2.0356 -0.6713 -1.7141 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC04215814 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2063 1.5150 0.1134 C.3 1 <0> -0.1549 2 C2 0.0030 0.0027 0.0021 C.3 1 <0> -0.0844 3 H1 -1.0632 -0.2230 0.0214 H 1 <0> 0.0753 4 C3 0.6928 -0.6925 1.1776 C.3 1 <0> -0.1176 5 C4 0.0069 -0.2870 2.4838 C.3 1 <0> -0.1213 6 C5 0.6967 -0.9822 3.6592 C.3 1 <0> -0.1151 7 C6 0.0109 -0.5766 4.9654 C.3 1 <0> -0.0981 8 C7 -1.4262 -1.1018 4.9713 C.3 1 <0> -0.1493 9 C8 0.7761 -1.1714 6.1493 C.3 1 <0> -0.1490 10 C9 0.6065 -0.4977 -1.3118 C.3 1 <0> -0.0724 11 H2 1.6565 -0.2125 -1.3773 H 1 <0> 0.0684 12 C10 0.4605 -2.0364 -1.4180 C.3 1 <0> -0.1204 13 C11 -0.3311 -2.3119 -2.7256 C.3 1 <0> -0.1162 14 C12 -0.0550 -1.0594 -3.5640 C.3 1 <0> -0.0826 15 H3 0.9542 -1.0925 -3.9746 H 1 <0> 0.0697 16 C13 -0.1693 0.0655 -2.4981 C.3 1 <0> -0.0545 17 C14 0.3723 1.3384 -3.1187 C.3 1 <0> -0.1064 18 C15 -0.5540 1.7069 -4.2901 C.3 1 <0> -0.1177 19 C16 -0.6390 0.5746 -5.3077 C.3 1 <0> -0.0672 20 H4 0.3442 0.4280 -5.7547 H 1 <0> 0.0616 21 C17 -1.0606 -0.7605 -4.6601 C.3 1 <0> -0.0735 22 H5 -2.0555 -0.6533 -4.2279 H 1 <0> 0.0805 23 C18 -1.0483 -1.8720 -5.7104 C.3 1 <0> -0.1108 24 C19 -2.0304 -1.5244 -6.8312 C.3 1 <0> -0.1175 25 C20 -1.6151 -0.2043 -7.4835 C.3 1 <0> -0.0667 26 H6 -0.6121 -0.3043 -7.8983 H 1 <0> 0.0770 27 C21 -1.6342 0.9356 -6.4111 C.3 1 <0> -0.0443 28 C22 -1.2135 2.2533 -7.0654 C.3 1 <0> -0.1052 29 C23 -2.2046 2.6128 -8.1739 C.3 1 <0> -0.1522 30 C24 -2.2179 1.5027 -9.2267 C.3 1 <0> 0.1044 31 H7 -2.9240 1.7592 -10.0165 H 1 <0> 0.0507 32 C25 -2.5972 0.1434 -8.6036 C.3 1 <0> -0.1075 33 O1 -0.9102 1.3595 -9.7847 O.3 1 <0> -0.5640 34 C26 -3.0322 1.0868 -5.8082 C.3 1 <0> -0.1490 35 C27 -1.6361 0.2627 -2.1104 C.3 1 <0> -0.1510 36 H8 1.2729 1.7362 0.1539 H 1 <0> 0.0511 37 H9 -0.2338 2.0057 -0.7547 H 1 <0> 0.0627 38 H10 -0.2752 1.8806 1.0204 H 1 <0> 0.0525 39 H11 0.6244 -1.7731 1.0516 H 1 <0> 0.0630 40 H12 1.7412 -0.3962 1.2105 H 1 <0> 0.0580 41 H13 0.0753 0.7936 2.6098 H 1 <0> 0.0616 42 H14 -1.0415 -0.5833 2.4508 H 1 <0> 0.0617 43 H15 0.6284 -2.0627 3.5332 H 1 <0> 0.0599 44 H16 1.7452 -0.6859 3.6922 H 1 <0> 0.0595 45 H17 0.0009 0.5102 5.0483 H 1 <0> 0.0674 46 H18 -1.4162 -2.1885 4.8884 H 1 <0> 0.0531 47 H19 -1.9148 -0.8128 5.9018 H 1 <0> 0.0519 48 H20 -1.9713 -0.6780 4.1278 H 1 <0> 0.0563 49 H21 1.7998 -0.7973 6.1451 H 1 <0> 0.0532 50 H22 0.2875 -0.8825 7.0798 H 1 <0> 0.0533 51 H23 0.7860 -2.2582 6.0664 H 1 <0> 0.0535 52 H24 1.4443 -2.5028 -1.4708 H 1 <0> 0.0595 53 H25 -0.0903 -2.4201 -0.5592 H 1 <0> 0.0655 54 H26 0.0489 -3.2026 -3.2261 H 1 <0> 0.0607 55 H27 -1.3966 -2.4099 -2.5180 H 1 <0> 0.0652 56 H28 0.3726 2.1400 -2.3800 H 1 <0> 0.0657 57 H29 1.3849 1.1705 -3.4853 H 1 <0> 0.0595 58 H30 -1.5518 1.9153 -3.9041 H 1 <0> 0.0676 59 H31 -0.1691 2.6002 -4.7819 H 1 <0> 0.0597 60 H32 -0.0447 -1.9700 -6.1242 H 1 <0> 0.0589 61 H33 -1.3440 -2.8132 -5.2470 H 1 <0> 0.0606 62 H34 -2.0233 -2.3172 -7.5792 H 1 <0> 0.0587 63 H35 -3.0338 -1.4250 -6.4170 H 1 <0> 0.0621 64 H36 -1.2044 3.0444 -6.3157 H 1 <0> 0.0624 65 H37 -0.2160 2.1451 -7.4912 H 1 <0> 0.0662 66 H38 -3.2021 2.7216 -7.7481 H 1 <0> 0.0730 67 H39 -1.9041 3.5515 -8.6394 H 1 <0> 0.0624 68 H40 -2.5920 -0.6503 -9.3506 H 1 <0> 0.0693 69 H41 -3.6000 0.2454 -8.1888 H 1 <0> 0.0699 70 H42 -0.5772 2.1582 -10.2164 H 1 <0> 0.3717 71 H43 -3.0205 1.8766 -5.0570 H 1 <0> 0.0554 72 H44 -3.7413 1.3442 -6.5950 H 1 <0> 0.0550 73 H45 -3.3308 0.1474 -5.3430 H 1 <0> 0.0594 74 H46 -1.7097 1.0410 -1.3508 H 1 <0> 0.0586 75 H47 -2.2079 0.5583 -2.9900 H 1 <0> 0.0620 76 H48 -2.0358 -0.6707 -1.7140 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 25 1 55 24 62 1 56 24 63 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 34 1 62 28 29 1 63 28 64 1 64 28 65 1 65 29 30 1 66 29 66 1 67 29 67 1 68 30 31 1 69 30 32 1 70 30 33 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 34 73 1 77 35 74 1 78 35 75 1 79 35 76 1 @MOLECULE ZINC19798415 17 17 0 0 0 SMALL USER_CHARGES 2-hydroxy-5-nitro-benzoic acid @ATOM 1 C1 0.0413 -2.0878 1.1880 C.ar 1 <0> -0.0102 2 C2 0.0230 -0.7070 1.1971 C.ar 1 <0> -0.1916 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2657 4 C4 -0.0057 -0.7020 -1.2143 C.ar 1 <0> -0.2314 5 C5 0.0183 -2.0991 -1.2087 C.ar 1 <0> 0.0358 6 C6 0.0389 -2.7810 -0.0113 C.ar 1 <0> -0.1200 7 N1 0.0582 -4.2610 -0.0067 N.pl3 1 <0> 0.0462 8 O1 0.0760 -4.8666 1.0499 O.2 1 <0> -0.1887 9 O2 0.0562 -4.8734 -1.0596 O.3 1 <0> -0.1763 10 C7 -0.0340 0.0339 -2.4911 C.2 1 <0> 0.5103 11 O3 -0.0507 1.2489 -2.4919 O.co2 1 <0> -0.6179 12 O4 -0.0415 -0.6407 -3.6576 O.co2 1 <0> -0.7166 13 O5 -0.0163 1.3522 0.0095 O.3 1 <0> -0.5152 14 H1 0.0571 -2.6305 2.1216 H 1 <0> 0.1504 15 H2 0.0246 -0.1738 2.1364 H 1 <0> 0.1472 16 H3 0.0162 -2.6437 -2.1412 H 1 <0> 0.1604 17 H4 -0.0329 1.9073 -0.9400 H 1 <0> 0.4519 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 17 1 @MOLECULE ZINC00057143 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.0618 2 C2 1.1698 2.0876 0.0021 C.ar 1 <0> -0.1974 3 C3 2.3802 1.4115 -0.0130 C.ar 1 <0> 0.1567 4 C4 2.3976 0.0231 -0.0206 C.ar 1 <0> -0.0699 5 C5 1.2087 -0.6816 -0.0130 C.ar 1 <0> -0.0637 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0798 7 Cl1 -1.4901 -0.8912 0.0120 Cl 1 <0> -0.0738 8 Cl2 3.9112 -0.8267 -0.0401 Cl 1 <0> -0.0435 9 O1 3.5483 2.1069 -0.0209 O.3 1 <0> -0.2618 10 C7 3.4545 3.5328 -0.0129 C.3 1 <0> -0.0125 11 C8 4.8392 4.1274 -0.0233 C.2 1 <0> 0.5019 12 O2 5.8159 3.3977 -0.0365 O.co2 1 <0> -0.6656 13 O3 4.9828 5.3381 -0.0187 O.co2 1 <0> -0.6854 14 H1 -0.9594 1.9058 0.0260 H 1 <0> 0.1376 15 H2 1.1542 3.1675 0.0077 H 1 <0> 0.1468 16 H3 1.2213 -1.7615 -0.0189 H 1 <0> 0.1447 17 H4 2.9093 3.8660 -0.8959 H 1 <0> 0.0637 18 H5 2.9266 3.8571 0.8839 H 1 <0> 0.0637 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 9 10 1 14 10 11 1 15 10 17 1 16 10 18 1 17 11 12 2 18 11 13 1 @MOLECULE ZINC33689266 31 31 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] dihydrogen phosphate @ATOM 1 C1 0.2620 3.9639 -1.2044 C.3 1 <0> 0.0927 2 C2 1.1351 3.5491 -0.0184 C.3 1 <0> 0.1419 3 H1 2.1177 4.0423 -0.0546 H 1 <0> 0.0674 4 C3 1.2791 2.0260 0.0007 C.3 1 <0> 0.0771 5 H2 1.7729 1.6615 -0.9121 H 1 <0> 0.1004 6 C4 2.0458 1.6014 1.2560 C.3 1 <0> 0.1055 7 H3 1.5793 2.0043 2.1671 H 1 <0> 0.0625 8 C5 2.1334 0.0727 1.2986 C.3 1 <0> 0.1102 9 H4 2.6883 -0.2758 2.1822 H 1 <0> 0.0415 10 C6 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0692 11 H5 0.1534 -0.2634 2.1688 H 1 <0> 0.0530 12 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2794 13 H6 -1.0392 -0.3505 -0.0740 H 1 <0> 0.0877 14 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3730 15 O2 0.6948 -0.4649 -1.1598 O.3 1 <0> -0.7301 16 P1 -0.0419 -0.7596 -2.5607 P.3 1 <0> 2.1321 17 O3 -1.1476 -1.7192 -2.3443 O.2 1 <0> -1.1698 18 O4 -0.6327 0.6147 -3.1559 O.3 1 <0> -1.1948 19 O5 1.0152 -1.3848 -3.6018 O.3 1 <0> -1.1808 20 O6 0.7892 -1.9370 1.2235 O.3 1 <0> -0.5880 21 O7 2.8761 -0.3952 0.1710 O.3 1 <0> -0.5518 22 O8 3.3630 2.1544 1.2224 O.3 1 <0> -0.5779 23 O9 0.5249 3.9852 1.1979 O.3 1 <0> -0.5819 24 O10 0.2227 5.3897 -1.2912 O.3 1 <0> -0.6063 25 H7 0.6844 3.5515 -2.1326 H 1 <0> 0.0729 26 H8 -0.7578 3.5769 -1.0620 H 1 <0> 0.0669 27 H9 -0.1345 -2.5335 1.1912 H 1 <0> 0.4121 28 H10 3.0440 -1.4734 0.0320 H 1 <0> 0.4096 29 H11 4.0641 1.9558 2.0464 H 1 <0> 0.3936 30 H12 1.0105 3.7763 2.1626 H 1 <0> 0.3812 31 H13 -0.3597 5.8764 -2.0874 H 1 <0> 0.3976 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 22 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 1 18 10 12 1 19 10 20 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 20 27 1 28 21 28 1 29 22 29 1 30 23 30 1 31 24 31 1 @MOLECULE ZINC38141719 58 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1483 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0918 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0661 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1147 5 C4 -0.0416 -0.1236 2.4973 C.3 1 <0> -0.1213 6 C5 0.6984 -0.6305 3.7368 C.3 1 <0> -0.1152 7 C6 -0.0853 -0.2432 4.9925 C.3 1 <0> -0.0920 8 H2 -1.1063 -0.6163 4.9130 H 1 <0> 0.0675 9 C7 -0.1083 1.2805 5.1296 C.3 1 <0> -0.1496 10 C8 0.5873 -0.8559 6.2226 C.3 1 <0> -0.1151 11 C9 -0.2635 -0.5739 7.4626 C.3 1 <0> -0.1223 12 C10 0.4091 -1.1866 8.6927 C.3 1 <0> -0.1156 13 C11 -0.4417 -0.9046 9.9326 C.3 1 <0> -0.0984 14 C12 -1.7849 -1.6259 9.8044 C.3 1 <0> -0.1496 15 C13 0.2903 -1.4074 11.1785 C.3 1 <0> -0.1485 16 C14 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1139 17 C15 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1218 18 C16 0.6269 -0.5903 -3.7519 C.3 1 <0> -0.0881 19 C17 -0.1806 -0.1896 -4.9882 C.3 1 <0> -0.1614 20 H3 -1.2000 -0.5636 -4.8932 H 1 <0> 0.0582 21 C18 -0.2060 1.3355 -5.1085 C.3 1 <0> -0.1214 22 C19 0.4586 -0.7800 -6.2186 C.2 1 <0> 0.4940 23 O1 1.4665 -1.4583 -6.1162 O.co2 1 <0> -0.6997 24 O2 -0.0322 -0.5793 -7.3165 O.co2 1 <0> -0.7059 25 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0516 26 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0572 27 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0499 28 H7 0.8346 -1.5958 1.1912 H 1 <0> 0.0593 29 H8 1.7350 -0.0630 1.2804 H 1 <0> 0.0594 30 H9 -0.1341 0.9613 2.5476 H 1 <0> 0.0656 31 H10 -1.0345 -0.5716 2.4584 H 1 <0> 0.0581 32 H11 0.7909 -1.7154 3.6864 H 1 <0> 0.0595 33 H12 1.6914 -0.1825 3.7756 H 1 <0> 0.0598 34 H13 -0.5874 1.7170 4.2533 H 1 <0> 0.0562 35 H14 -0.6666 1.5564 6.0242 H 1 <0> 0.0529 36 H15 0.9128 1.6536 5.2091 H 1 <0> 0.0522 37 H16 0.6837 -1.9329 6.0854 H 1 <0> 0.0598 38 H17 1.5762 -0.4162 6.3528 H 1 <0> 0.0598 39 H18 -0.3599 0.5031 7.5998 H 1 <0> 0.0625 40 H19 -1.2523 -1.0135 7.3324 H 1 <0> 0.0625 41 H20 0.5055 -2.2636 8.5554 H 1 <0> 0.0604 42 H21 1.3980 -0.7469 8.8229 H 1 <0> 0.0599 43 H22 -0.6123 0.1684 10.0198 H 1 <0> 0.0676 44 H23 -1.6142 -2.6989 9.7172 H 1 <0> 0.0533 45 H24 -2.3910 -1.4250 10.6877 H 1 <0> 0.0512 46 H25 -2.3063 -1.2676 8.9168 H 1 <0> 0.0572 47 H26 1.2472 -0.8936 11.2699 H 1 <0> 0.0530 48 H27 -0.3158 -1.2065 12.0619 H 1 <0> 0.0525 49 H28 0.4610 -2.4805 11.0913 H 1 <0> 0.0535 50 H29 1.7103 -0.0491 -1.3098 H 1 <0> 0.0588 51 H30 0.8116 -1.5829 -1.2198 H 1 <0> 0.0587 52 H31 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0521 53 H32 -0.1826 0.9885 -2.5300 H 1 <0> 0.0600 54 H33 1.6190 -0.1418 -3.8049 H 1 <0> 0.0543 55 H34 0.7203 -1.6756 -3.7149 H 1 <0> 0.0574 56 H35 -0.7813 1.6209 -5.9892 H 1 <0> 0.0515 57 H36 -0.6683 1.7625 -4.2185 H 1 <0> 0.0386 58 H37 0.8134 1.7095 -5.2034 H 1 <0> 0.0425 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 15 1 34 13 43 1 35 14 44 1 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 2 57 22 24 1 @MOLECULE ZINC38141720 58 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1484 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0917 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0660 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1147 5 C4 -0.0416 -0.1236 2.4973 C.3 1 <0> -0.1211 6 C5 0.6984 -0.6305 3.7368 C.3 1 <0> -0.1152 7 C6 -0.0853 -0.2432 4.9925 C.3 1 <0> -0.0919 8 H2 -0.2546 0.8335 4.9974 H 1 <0> 0.0673 9 C7 -1.4310 -0.9712 4.9986 C.3 1 <0> -0.1498 10 C8 0.7145 -0.6394 6.2352 C.3 1 <0> -0.1151 11 C9 -0.0094 -0.1414 7.4877 C.3 1 <0> -0.1224 12 C10 0.7904 -0.5375 8.7304 C.3 1 <0> -0.1156 13 C11 0.0665 -0.0395 9.9830 C.3 1 <0> -0.0985 14 C12 -1.2753 -0.7623 10.1178 C.3 1 <0> -0.1494 15 C13 0.9258 -0.3252 11.2162 C.3 1 <0> -0.1484 16 C14 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1139 17 C15 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1218 18 C16 0.6269 -0.5903 -3.7519 C.3 1 <0> -0.0881 19 C17 -0.1806 -0.1896 -4.9882 C.3 1 <0> -0.1614 20 H3 -1.2000 -0.5636 -4.8932 H 1 <0> 0.0582 21 C18 -0.2060 1.3355 -5.1085 C.3 1 <0> -0.1214 22 C19 0.4586 -0.7800 -6.2186 C.2 1 <0> 0.4940 23 O1 1.4665 -1.4583 -6.1162 O.co2 1 <0> -0.6997 24 O2 -0.0322 -0.5793 -7.3165 O.co2 1 <0> -0.7059 25 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0515 26 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0571 27 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0501 28 H7 0.8346 -1.5958 1.1912 H 1 <0> 0.0594 29 H8 1.7350 -0.0630 1.2804 H 1 <0> 0.0592 30 H9 -0.1341 0.9613 2.5476 H 1 <0> 0.0618 31 H10 -1.0345 -0.5716 2.4584 H 1 <0> 0.0617 32 H11 0.7909 -1.7154 3.6864 H 1 <0> 0.0599 33 H12 1.6914 -0.1825 3.7756 H 1 <0> 0.0594 34 H13 -1.9892 -0.6953 5.8932 H 1 <0> 0.0527 35 H14 -2.0007 -0.6890 4.1133 H 1 <0> 0.0565 36 H15 -1.2616 -2.0479 4.9937 H 1 <0> 0.0525 37 H16 0.8076 -1.7246 6.2766 H 1 <0> 0.0601 38 H17 1.7069 -0.1911 6.1867 H 1 <0> 0.0595 39 H18 -0.1025 0.9439 7.4463 H 1 <0> 0.0588 40 H19 -1.0018 -0.5896 7.5362 H 1 <0> 0.0663 41 H20 0.8835 -1.6227 8.7719 H 1 <0> 0.0604 42 H21 1.7828 -0.0893 8.6820 H 1 <0> 0.0599 43 H22 -0.1055 1.0336 9.9007 H 1 <0> 0.0677 44 H23 -1.1033 -1.8355 10.2001 H 1 <0> 0.0532 45 H24 -1.7910 -0.4075 11.0101 H 1 <0> 0.0512 46 H25 -1.8875 -0.5587 9.2392 H 1 <0> 0.0570 47 H26 1.8817 0.1896 11.1202 H 1 <0> 0.0532 48 H27 0.4101 0.0295 12.1085 H 1 <0> 0.0525 49 H28 1.0978 -1.3984 11.2985 H 1 <0> 0.0534 50 H29 1.7103 -0.0491 -1.3098 H 1 <0> 0.0588 51 H30 0.8116 -1.5829 -1.2198 H 1 <0> 0.0586 52 H31 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0521 53 H32 -0.1826 0.9885 -2.5300 H 1 <0> 0.0600 54 H33 1.6190 -0.1418 -3.8049 H 1 <0> 0.0543 55 H34 0.7203 -1.6756 -3.7149 H 1 <0> 0.0574 56 H35 -0.7813 1.6209 -5.9892 H 1 <0> 0.0515 57 H36 -0.6683 1.7625 -4.2185 H 1 <0> 0.0386 58 H37 0.8134 1.7095 -5.2034 H 1 <0> 0.0425 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 15 1 34 13 43 1 35 14 44 1 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 2 57 22 24 1 @MOLECULE ZINC38141721 58 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1487 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0915 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0659 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1147 5 C4 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1211 6 C5 0.6269 -0.5903 -3.7519 C.3 1 <0> -0.1152 7 C6 -0.1806 -0.1896 -4.9882 C.3 1 <0> -0.0918 8 H2 -0.3499 0.8871 -4.9783 H 1 <0> 0.0673 9 C7 -1.5262 -0.9176 -4.9764 C.3 1 <0> -0.1499 10 C8 0.5953 -0.5723 -6.2501 C.3 1 <0> -0.1151 11 C9 -0.1523 -0.0610 -7.4832 C.3 1 <0> -0.1223 12 C10 0.6235 -0.4437 -8.7451 C.3 1 <0> -0.1156 13 C11 -0.1241 0.0677 -9.9782 C.3 1 <0> -0.0984 14 C12 -0.1448 1.5974 -9.9641 C.3 1 <0> -0.1495 15 C13 0.5842 -0.4212 -11.2432 C.3 1 <0> -0.1484 16 C14 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1139 17 C15 -0.0416 -0.1236 2.4973 C.3 1 <0> -0.1217 18 C16 0.6984 -0.6305 3.7368 C.3 1 <0> -0.0881 19 C17 -0.0853 -0.2432 4.9925 C.3 1 <0> -0.1613 20 H3 -0.2546 0.8335 4.9974 H 1 <0> 0.0582 21 C18 -1.4310 -0.9712 4.9986 C.3 1 <0> -0.1216 22 C19 0.7025 -0.6334 6.2165 C.2 1 <0> 0.4940 23 O1 1.7899 -1.1714 6.0957 O.co2 1 <0> -0.6998 24 O2 0.2524 -0.4111 7.3276 O.co2 1 <0> -0.7059 25 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0516 26 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0501 27 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 28 H7 1.7103 -0.0491 -1.3098 H 1 <0> 0.0593 29 H8 0.8116 -1.5829 -1.2198 H 1 <0> 0.0593 30 H9 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0617 31 H10 -0.1826 0.9885 -2.5300 H 1 <0> 0.0618 32 H11 1.6190 -0.1418 -3.8049 H 1 <0> 0.0594 33 H12 0.7203 -1.6756 -3.7149 H 1 <0> 0.0599 34 H13 -2.0789 -0.6450 -4.0774 H 1 <0> 0.0565 35 H14 -2.1014 -0.6322 -5.8571 H 1 <0> 0.0529 36 H15 -1.3569 -1.9943 -4.9863 H 1 <0> 0.0524 37 H16 1.5885 -0.1245 -6.2158 H 1 <0> 0.0597 38 H17 0.6875 -1.6570 -6.3050 H 1 <0> 0.0599 39 H18 -1.1455 -0.5088 -7.5175 H 1 <0> 0.0626 40 H19 -0.2445 1.0237 -7.4283 H 1 <0> 0.0624 41 H20 1.6167 0.0041 -8.7108 H 1 <0> 0.0603 42 H21 0.7157 -1.5284 -8.8000 H 1 <0> 0.0599 43 H22 -1.1466 -0.3097 -9.9655 H 1 <0> 0.0676 44 H23 0.8778 1.9748 -9.9768 H 1 <0> 0.0532 45 H24 -0.6774 1.9617 -10.8425 H 1 <0> 0.0512 46 H25 -0.6494 1.9457 -9.0629 H 1 <0> 0.0572 47 H26 0.5990 -1.5110 -11.2532 H 1 <0> 0.0531 48 H27 0.0516 -0.0569 -12.1216 H 1 <0> 0.0525 49 H28 1.6068 -0.0439 -11.2559 H 1 <0> 0.0534 50 H29 0.8346 -1.5958 1.1912 H 1 <0> 0.0584 51 H30 1.7350 -0.0630 1.2804 H 1 <0> 0.0590 52 H31 -0.1341 0.9613 2.5476 H 1 <0> 0.0557 53 H32 -1.0345 -0.5716 2.4584 H 1 <0> 0.0562 54 H33 0.7909 -1.7154 3.6864 H 1 <0> 0.0542 55 H34 1.6914 -0.1825 3.7756 H 1 <0> 0.0576 56 H35 -1.9892 -0.6953 5.8932 H 1 <0> 0.0515 57 H36 -2.0007 -0.6890 4.1133 H 1 <0> 0.0389 58 H37 -1.2616 -2.0479 4.9937 H 1 <0> 0.0425 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 15 1 34 13 43 1 35 14 44 1 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 2 57 22 24 1 @MOLECULE ZINC04523235 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0244 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3802 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> 0.0322 4 H1 -2.0031 0.0555 -0.4924 H 1 <0> 0.0919 5 C3 -1.7446 -0.8245 1.4569 C.3 1 <0> 0.0270 6 H2 -2.7684 -1.1985 1.4659 H 1 <0> 0.1359 7 C4 -1.6796 0.4800 2.2086 C.2 1 <0> 0.3068 8 O2 -0.9693 0.5826 3.1798 O.2 1 <0> -0.4371 9 O3 -0.8836 -1.7781 2.0825 O.3 1 <0> -0.5192 10 C5 -1.2417 -1.9471 -0.7178 C.3 1 <0> 0.0956 11 H3 -2.2470 -2.3623 -0.7887 H 1 <0> 0.1129 12 C6 -0.6742 -1.7424 -2.1239 C.3 1 <0> 0.0793 13 H4 0.3311 -1.3271 -2.0530 H 1 <0> 0.1150 14 C7 -0.6206 -3.0865 -2.8529 C.3 1 <0> 0.0457 15 O4 0.0160 -2.9156 -4.1208 O.3 1 <0> -0.5662 16 O5 -1.5122 -0.8402 -2.8491 O.3 1 <0> -0.5469 17 O6 -0.4037 -2.8492 0.0074 O.3 1 <0> -0.5301 18 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0945 19 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0558 20 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.0392 21 H8 -2.2684 1.3232 1.8787 H 1 <0> 0.0969 22 H9 0.0453 -1.5106 2.1101 H 1 <0> 0.3795 23 H10 -0.0547 -3.8014 -2.2556 H 1 <0> 0.0649 24 H11 -1.6339 -3.4594 -3.0024 H 1 <0> 0.0478 25 H12 0.0849 -3.7290 -4.6391 H 1 <0> 0.3814 26 H13 -2.4239 -1.1460 -2.9511 H 1 <0> 0.3728 27 H14 0.5079 -2.5434 0.1094 H 1 <0> 0.3801 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 2 13 7 21 1 14 9 22 1 15 10 11 1 16 10 12 1 17 10 17 1 18 12 13 1 19 12 14 1 20 12 16 1 21 14 15 1 22 14 23 1 23 14 24 1 24 15 25 1 25 16 26 1 26 17 27 1 @MOLECULE ZINC38141722 58 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1485 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0916 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0660 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1148 5 C4 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1213 6 C5 0.6269 -0.5903 -3.7519 C.3 1 <0> -0.1152 7 C6 -0.1806 -0.1896 -4.9882 C.3 1 <0> -0.0921 8 H2 -1.2000 -0.5636 -4.8932 H 1 <0> 0.0675 9 C7 -0.2060 1.3355 -5.1085 C.3 1 <0> -0.1496 10 C8 0.4684 -0.7890 -6.2374 C.3 1 <0> -0.1151 11 C9 -0.4059 -0.4938 -7.4578 C.3 1 <0> -0.1225 12 C10 0.2430 -1.0931 -8.7070 C.3 1 <0> -0.1156 13 C11 -0.6313 -0.7979 -9.9274 C.3 1 <0> -0.0985 14 C12 -0.6684 0.7114 -10.1751 C.3 1 <0> -0.1493 15 C13 -0.0486 -1.5020 -11.1545 C.3 1 <0> -0.1484 16 C14 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1139 17 C15 -0.0416 -0.1236 2.4973 C.3 1 <0> -0.1217 18 C16 0.6984 -0.6305 3.7368 C.3 1 <0> -0.0881 19 C17 -0.0853 -0.2432 4.9925 C.3 1 <0> -0.1613 20 H3 -0.2546 0.8335 4.9974 H 1 <0> 0.0582 21 C18 -1.4310 -0.9712 4.9986 C.3 1 <0> -0.1216 22 C19 0.7025 -0.6334 6.2165 C.2 1 <0> 0.4940 23 O1 1.7899 -1.1714 6.0957 O.co2 1 <0> -0.6998 24 O2 0.2524 -0.4111 7.3276 O.co2 1 <0> -0.7059 25 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0517 26 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0499 27 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 28 H7 1.7103 -0.0491 -1.3098 H 1 <0> 0.0595 29 H8 0.8116 -1.5829 -1.2198 H 1 <0> 0.0592 30 H9 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0580 31 H10 -0.1826 0.9885 -2.5300 H 1 <0> 0.0656 32 H11 1.6190 -0.1418 -3.8049 H 1 <0> 0.0599 33 H12 0.7203 -1.6756 -3.7149 H 1 <0> 0.0594 34 H13 -0.7813 1.6209 -5.9892 H 1 <0> 0.0527 35 H14 -0.6683 1.7625 -4.2185 H 1 <0> 0.0563 36 H15 0.8134 1.7095 -5.2034 H 1 <0> 0.0523 37 H16 1.4546 -0.3479 -6.3817 H 1 <0> 0.0600 38 H17 0.5673 -1.8674 -6.1136 H 1 <0> 0.0597 39 H18 -1.3922 -0.9349 -7.3135 H 1 <0> 0.0590 40 H19 -0.5048 0.5847 -7.5816 H 1 <0> 0.0662 41 H20 1.2292 -0.6520 -8.8513 H 1 <0> 0.0604 42 H21 0.3419 -2.1715 -8.5832 H 1 <0> 0.0599 43 H22 -1.6428 -1.1613 -9.7462 H 1 <0> 0.0678 44 H23 0.3432 1.0749 -10.3564 H 1 <0> 0.0531 45 H24 -1.2912 0.9218 -11.0446 H 1 <0> 0.0512 46 H25 -1.0835 1.2130 -9.3009 H 1 <0> 0.0569 47 H26 -0.0222 -2.5772 -10.9780 H 1 <0> 0.0532 48 H27 -0.6715 -1.2916 -12.0240 H 1 <0> 0.0525 49 H28 0.9629 -1.1385 -11.3357 H 1 <0> 0.0533 50 H29 0.8346 -1.5958 1.1912 H 1 <0> 0.0584 51 H30 1.7350 -0.0630 1.2804 H 1 <0> 0.0590 52 H31 -0.1341 0.9613 2.5476 H 1 <0> 0.0557 53 H32 -1.0345 -0.5716 2.4584 H 1 <0> 0.0562 54 H33 0.7909 -1.7154 3.6864 H 1 <0> 0.0542 55 H34 1.6914 -0.1825 3.7756 H 1 <0> 0.0576 56 H35 -1.9892 -0.6953 5.8932 H 1 <0> 0.0515 57 H36 -2.0007 -0.6890 4.1133 H 1 <0> 0.0389 58 H37 -1.2616 -2.0479 4.9937 H 1 <0> 0.0425 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 15 1 34 13 43 1 35 14 44 1 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 21 1 52 19 22 1 53 21 56 1 54 21 57 1 55 21 58 1 56 22 23 2 57 22 24 1 @MOLECULE ZINC05223362 78 81 0 0 0 SMALL USER_CHARGES 17-(4-isopropyl-1-methyl-hex-4-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 2.0368 2.0690 -2.8347 C.3 1 <0> -0.1217 2 C2 2.3706 0.6500 -2.4523 C.2 1 <0> -0.1678 3 C3 2.0123 0.1858 -1.2809 C.2 1 <0> -0.1181 4 C4 1.2663 1.0706 -0.3158 C.3 1 <0> -0.0881 5 C5 -0.2395 0.8973 -0.5244 C.3 1 <0> -0.1092 6 C6 -0.9956 1.8625 0.3907 C.3 1 <0> -0.0810 7 H1 -0.6759 1.7114 1.4218 H 1 <0> 0.0710 8 C7 -0.6975 3.3031 -0.0297 C.3 1 <0> -0.1633 9 C8 -2.4924 1.6004 0.2796 C.3 1 <0> -0.0778 10 H2 -2.7197 0.5524 0.4582 H 1 <0> 0.0683 11 C9 -3.0029 2.0311 -1.1212 C.3 1 <0> -0.1214 12 C10 -3.7125 3.3980 -0.9309 C.3 1 <0> -0.1169 13 C11 -3.3047 3.8234 0.4888 C.3 1 <0> -0.1066 14 H3 -2.2623 4.2025 0.4336 H 1 <0> 0.1031 15 C12 -3.3113 2.4804 1.2439 C.3 1 <0> -0.0416 16 C13 -2.7819 2.6117 2.6454 C.3 1 <0> -0.1048 17 C14 -3.0925 4.0031 3.2249 C.3 1 <0> -0.1066 18 C15 -4.3740 4.5593 2.6213 C.3 1 <0> -0.0704 19 H4 -5.1726 3.8199 2.7164 H 1 <0> 0.0753 20 C16 -4.1398 4.8813 1.1388 C.3 1 <0> -0.0660 21 H5 -3.5860 5.8411 1.0887 H 1 <0> 0.0616 22 C17 -5.5074 5.1059 0.4956 C.3 1 <0> -0.0776 23 C18 -6.1688 6.2335 1.2480 C.2 1 <0> -0.1633 24 C19 -5.8677 6.5550 2.4675 C.2 1 <0> -0.1004 25 C20 -4.8679 5.8140 3.3243 C.3 1 <0> -0.0112 26 C21 -3.7385 6.7681 3.6886 C.3 1 <0> -0.0997 27 C22 -4.0856 8.1876 3.2396 C.3 1 <0> -0.1084 28 C23 -5.4605 8.6244 3.7331 C.3 1 <0> 0.1122 29 H6 -5.6319 9.6645 3.4379 H 1 <0> 0.0502 30 C24 -6.5554 7.7445 3.1156 C.3 1 <0> -0.1212 31 O1 -5.5157 8.5370 5.1581 O.3 1 <0> -0.5626 32 C25 -5.5730 5.3765 4.6133 C.3 1 <0> -0.1435 33 C26 -4.7201 1.8610 1.2763 C.3 1 <0> -0.1480 34 C27 2.3462 -1.2331 -0.8985 C.3 1 <0> -0.0590 35 C28 3.1192 -1.2371 0.4218 C.3 1 <0> -0.1455 36 C29 1.0533 -2.0349 -0.7349 C.3 1 <0> -0.1442 37 H7 0.9555 2.2052 -2.8170 H 1 <0> 0.0639 38 H8 2.5011 2.7550 -2.1263 H 1 <0> 0.0630 39 H9 2.4123 2.2730 -3.8375 H 1 <0> 0.0562 40 H10 2.9053 0.0159 -3.1440 H 1 <0> 0.1047 41 H11 1.5399 2.1111 -0.4908 H 1 <0> 0.0734 42 H12 1.5258 0.7937 0.7060 H 1 <0> 0.0661 43 H13 -0.5237 -0.1276 -0.2857 H 1 <0> 0.0652 44 H14 -0.4893 1.1110 -1.5636 H 1 <0> 0.0628 45 H15 -1.3764 3.5957 -0.8307 H 1 <0> 0.0712 46 H16 0.3317 3.3732 -0.3819 H 1 <0> 0.0531 47 H17 -0.8354 3.9667 0.8240 H 1 <0> 0.0600 48 H18 -2.1603 2.1396 -1.8039 H 1 <0> 0.0664 49 H19 -3.7042 1.2923 -1.5059 H 1 <0> 0.0582 50 H20 -3.3406 4.1223 -1.6607 H 1 <0> 0.0576 51 H21 -4.7906 3.2977 -1.0226 H 1 <0> 0.0673 52 H22 -1.7060 2.4396 2.7043 H 1 <0> 0.0657 53 H23 -3.2630 1.8532 3.2862 H 1 <0> 0.0545 54 H24 -2.2583 4.6736 3.0001 H 1 <0> 0.0596 55 H25 -3.1914 3.9240 4.3093 H 1 <0> 0.0603 56 H26 -5.3866 5.3918 -0.5477 H 1 <0> 0.0694 57 H27 -6.1193 4.2125 0.5729 H 1 <0> 0.0728 58 H28 -6.9322 6.8011 0.7401 H 1 <0> 0.0991 59 H29 -2.8179 6.4557 3.1939 H 1 <0> 0.0650 60 H30 -3.5847 6.7573 4.7682 H 1 <0> 0.0694 61 H31 -4.0611 8.2345 2.1503 H 1 <0> 0.0734 62 H32 -3.3326 8.8748 3.6341 H 1 <0> 0.0634 63 H33 -7.0951 8.3143 2.3528 H 1 <0> 0.0695 64 H34 -7.2569 7.4162 3.8794 H 1 <0> 0.0811 65 H35 -6.3571 8.8254 5.5375 H 1 <0> 0.3753 66 H36 -6.4105 4.7243 4.3660 H 1 <0> 0.0464 67 H37 -4.8688 4.8387 5.2481 H 1 <0> 0.0538 68 H38 -5.9410 6.2556 5.1425 H 1 <0> 0.0683 69 H39 -4.6446 0.7984 1.5073 H 1 <0> 0.0496 70 H40 -5.3179 2.3575 2.0407 H 1 <0> 0.0569 71 H41 -5.1955 1.9884 0.3037 H 1 <0> 0.0577 72 H42 2.9579 -1.6855 -1.6791 H 1 <0> 0.0706 73 H43 2.5075 -0.7848 1.2024 H 1 <0> 0.0574 74 H44 3.3607 -2.2634 0.6984 H 1 <0> 0.0551 75 H45 4.0402 -0.6659 0.3053 H 1 <0> 0.0539 76 H46 0.4380 -1.9180 -1.6270 H 1 <0> 0.0546 77 H47 1.2945 -3.0887 -0.5954 H 1 <0> 0.0537 78 H48 0.5065 -1.6691 0.1341 H 1 <0> 0.0587 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 40 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 41 1 11 4 42 1 12 5 6 1 13 5 43 1 14 5 44 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 45 1 19 8 46 1 20 8 47 1 21 9 10 1 22 9 15 1 23 9 11 1 24 11 12 1 25 11 48 1 26 11 49 1 27 12 13 1 28 12 50 1 29 12 51 1 30 13 14 1 31 13 20 1 32 13 15 1 33 15 16 1 34 15 33 1 35 16 17 1 36 16 52 1 37 16 53 1 38 17 18 1 39 17 54 1 40 17 55 1 41 18 19 1 42 18 25 1 43 18 20 1 44 20 21 1 45 20 22 1 46 22 23 1 47 22 56 1 48 22 57 1 49 23 24 2 50 23 58 1 51 24 30 1 52 24 25 1 53 25 26 1 54 25 32 1 55 26 27 1 56 26 59 1 57 26 60 1 58 27 28 1 59 27 61 1 60 27 62 1 61 28 29 1 62 28 30 1 63 28 31 1 64 30 63 1 65 30 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC00057058 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1182 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.1024 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0862 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0842 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.1143 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0953 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.4959 8 C7 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.2101 9 C8 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0918 10 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5866 11 H1 3.9751 2.7941 -0.0208 H 1 <0> 0.4248 12 C9 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0616 13 C10 4.4190 -2.2661 -1.4892 C.3 1 <0> -0.0080 14 N2 4.9535 -3.6343 -1.5017 N.4 1 <0> -0.6389 15 H2 -0.9621 1.9101 0.0260 H 1 <0> 0.1389 16 H3 1.1325 3.1852 0.0080 H 1 <0> 0.1315 17 H4 1.2172 -1.7637 -0.0192 H 1 <0> 0.1256 18 H5 -1.5147 -0.8930 -0.8718 H 1 <0> 0.3922 19 H6 5.6093 0.8408 -0.0472 H 1 <0> 0.1750 20 H7 5.3681 -1.7548 0.3759 H 1 <0> 0.0927 21 H8 3.7180 -2.4009 0.5433 H 1 <0> 0.0925 22 H9 3.4152 -2.2643 -1.9140 H 1 <0> 0.1329 23 H10 5.0652 -1.6182 -2.0814 H 1 <0> 0.1331 24 H11 5.8827 -3.6360 -1.1085 H 1 <0> 0.4347 25 H12 4.3553 -4.2341 -0.9535 H 1 <0> 0.4353 26 H13 4.9896 -3.9727 -2.4515 H 1 <0> 0.4379 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 18 1 14 8 9 2 15 8 12 1 16 9 10 1 17 9 19 1 18 10 11 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 @MOLECULE ZINC00057002 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1503 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0859 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1004 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0423 5 S1 -0.2391 -0.0225 -2.7225 S.3 1 <0> -0.2547 6 C4 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5358 7 O1 1.7253 -1.1865 1.0985 O.2 1 <0> -0.5377 8 N1 0.2778 -0.1906 2.4531 N.am 1 <0> -0.5850 9 C5 -0.9163 0.6222 2.7480 C.3 1 <0> 0.1005 10 C6 -1.3537 0.1837 4.1679 C.3 1 <0> -0.1331 11 C7 0.0165 -0.0384 4.8612 C.3 1 <0> -0.1100 12 C8 0.8889 -0.6088 3.7232 C.3 1 <0> 0.0655 13 H2 0.9134 -1.6969 3.7822 H 1 <0> 0.0667 14 C9 2.2868 -0.0554 3.8262 C.2 1 <0> 0.4987 15 O2 2.5659 1.0004 3.2842 O.co2 1 <0> -0.6860 16 O3 3.1387 -0.6636 4.4515 O.co2 1 <0> -0.6982 17 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0659 18 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0725 19 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0691 20 H6 1.7103 -0.0491 -1.3098 H 1 <0> 0.0923 21 H7 0.8116 -1.5829 -1.2198 H 1 <0> 0.0913 22 H8 0.4806 -0.5045 -3.7515 H 1 <0> 0.0866 23 H9 -0.6649 1.6828 2.7390 H 1 <0> 0.0707 24 H10 -1.7056 0.4125 2.0262 H 1 <0> 0.0696 25 H11 -1.9190 0.9728 4.6636 H 1 <0> 0.0784 26 H12 -1.9277 -0.7421 4.1314 H 1 <0> 0.0708 27 H13 0.4214 0.9054 5.2264 H 1 <0> 0.0743 28 H14 -0.0746 -0.7601 5.6730 H 1 <0> 0.0740 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 22 1 12 6 7 2 13 6 8 am 14 8 12 1 15 8 9 1 16 9 10 1 17 9 23 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 14 1 27 14 15 2 28 14 16 1 @MOLECULE ZINC01700193 17 17 0 0 0 SMALL USER_CHARGES 3-nitrobenzenesulfonic acid @ATOM 1 C1 1.1752 1.7833 0.0004 C.ar 1 <0> -0.1447 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0334 3 C3 -1.2188 1.7505 0.0173 C.ar 1 <0> -0.0737 4 C4 -1.2375 3.1329 0.0303 C.ar 1 <0> 0.0349 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.6604 6 C6 1.1565 3.1653 0.0076 C.ar 1 <0> 0.0184 7 S1 -0.0740 5.6020 0.0315 S.o2 1 <0> 2.6935 8 O1 -1.3195 5.9884 0.5960 O.2 1 <0> -1.0437 9 O2 1.1709 6.0223 0.5728 O.2 1 <0> -1.0458 10 N1 -2.4905 0.9931 0.0193 N.pl3 1 <0> 0.0343 11 O3 -2.4740 -0.2248 0.0126 O.2 1 <0> -0.1744 12 O4 -3.5535 1.5877 0.0276 O.3 1 <0> -0.1594 13 H1 2.1177 1.2561 -0.0115 H 1 <0> 0.1480 14 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1508 15 H3 -2.1800 3.6601 0.0422 H 1 <0> 0.1645 16 H4 2.0843 3.7180 0.0014 H 1 <0> 0.1552 17 O5 -0.0937 6.0594 -1.4200 O.3 1 <0> -1.0642 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 2 15 7 17 1 16 10 11 2 17 10 12 1 @MOLECULE ZINC00057001 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0861 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0991 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0413 5 S1 -0.1871 -0.0517 2.7303 S.3 1 <0> -0.2560 6 C4 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.5406 7 O1 1.7039 -1.1744 -1.1398 O.2 1 <0> -0.5341 8 N1 0.2309 -0.1642 -2.4557 N.am 1 <0> -0.5870 9 C5 -0.9612 0.6622 -2.7190 C.3 1 <0> 0.1001 10 C6 -1.4323 0.2395 -4.1329 C.3 1 <0> -0.1344 11 C7 -0.0792 0.0101 -4.8565 C.3 1 <0> -0.1069 12 C8 0.8176 -0.5687 -3.7417 C.3 1 <0> 0.0652 13 H2 0.8397 -1.6561 -3.8134 H 1 <0> 0.0661 14 C9 2.2140 -0.0156 -3.8646 C.2 1 <0> 0.4962 15 O2 2.9386 -0.3858 -4.7726 O.co2 1 <0> -0.7023 16 O3 2.6192 0.8020 -3.0561 O.co2 1 <0> -0.6788 17 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0664 18 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0680 19 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0715 20 H6 0.8346 -1.5958 1.1912 H 1 <0> 0.0908 21 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.0927 22 H8 0.5521 -0.5447 3.7401 H 1 <0> 0.0864 23 H9 -1.7373 0.4540 -1.9825 H 1 <0> 0.0699 24 H10 -0.6995 1.7202 -2.7069 H 1 <0> 0.0682 25 H11 -2.0144 -0.6812 -4.0917 H 1 <0> 0.0709 26 H12 -2.0003 1.0379 -4.6104 H 1 <0> 0.0779 27 H13 -0.1941 -0.7041 -5.6719 H 1 <0> 0.0749 28 H14 0.3271 0.9530 -5.2227 H 1 <0> 0.0719 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 22 1 12 6 7 2 13 6 8 am 14 8 12 1 15 8 9 1 16 9 10 1 17 9 23 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 14 1 27 14 15 2 28 14 16 1 @MOLECULE ZINC00057000 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5658 1.3531 -0.4125 C.3 1 <0> -0.1406 2 C2 0.0004 -0.0068 0.0019 C.3 1 <0> -0.0875 3 H1 -1.0371 0.1111 0.3146 H 1 <0> 0.0958 4 C3 0.0691 -0.9707 -1.1843 C.3 1 <0> -0.0447 5 S1 -1.0224 -0.3801 -2.5074 S.3 1 <0> -0.2555 6 C4 0.8101 -0.5599 1.1462 C.2 1 <0> 0.5393 7 O1 1.8271 -1.1824 0.9243 O.2 1 <0> -0.5275 8 N1 0.4042 -0.3629 2.4162 N.am 1 <0> -0.5887 9 C5 -0.8593 0.2775 2.8248 C.3 1 <0> 0.0995 10 C6 -0.5882 0.8144 4.2523 C.3 1 <0> -0.1328 11 C7 0.3107 -0.3051 4.8407 C.3 1 <0> -0.1069 12 C8 1.1450 -0.7568 3.6234 C.3 1 <0> 0.0647 13 H2 2.1171 -0.2639 3.6391 H 1 <0> 0.0659 14 C9 1.3253 -2.2528 3.6489 C.2 1 <0> 0.4968 15 O2 2.0685 -2.7634 4.4696 O.co2 1 <0> -0.7029 16 O3 0.7279 -2.9525 2.8489 O.co2 1 <0> -0.6790 17 H3 1.6267 1.2511 -0.6411 H 1 <0> 0.0631 18 H4 0.0370 1.7128 -1.2951 H 1 <0> 0.0765 19 H5 0.4367 2.0642 0.4034 H 1 <0> 0.0600 20 H6 1.0935 -1.0201 -1.5534 H 1 <0> 0.0948 21 H7 -0.2505 -1.9628 -0.8654 H 1 <0> 0.0912 22 H8 -0.8783 -1.2964 -3.4814 H 1 <0> 0.0875 23 H9 -1.1038 1.0985 2.1508 H 1 <0> 0.0698 24 H10 -1.6672 -0.4540 2.8417 H 1 <0> 0.0657 25 H11 -0.0560 1.7650 4.2177 H 1 <0> 0.0710 26 H12 -1.5157 0.9081 4.8172 H 1 <0> 0.0778 27 H13 0.9540 0.0902 5.6268 H 1 <0> 0.0750 28 H14 -0.2958 -1.1296 5.2153 H 1 <0> 0.0717 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 22 1 12 6 7 2 13 6 8 am 14 8 12 1 15 8 9 1 16 9 10 1 17 9 23 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 14 1 27 14 15 2 28 14 16 1 @MOLECULE ZINC12496173 38 39 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.0396 -2.7702 -0.0131 C.ar 1 <0> -0.1520 2 C2 1.2283 -2.0637 -0.0211 C.ar 1 <0> -0.0824 3 C3 1.2122 -0.6825 -0.0189 C.ar 1 <0> -0.1788 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1267 5 C5 -1.1889 -0.7151 0.0096 C.ar 1 <0> -0.1209 6 C6 -1.1675 -2.0965 0.0020 C.ar 1 <0> -0.0652 7 C7 -2.5051 0.0187 0.0265 C.3 1 <0> 0.1286 8 O1 -3.5772 -0.9262 0.0316 O.3 1 <0> -0.5704 9 O2 -0.0164 1.3548 0.0095 O.3 1 <0> -0.3018 10 C8 1.2479 2.0208 0.0010 C.3 1 <0> 0.2288 11 H1 1.8362 1.6733 -0.8483 H 1 <0> 0.0820 12 C9 1.0284 3.5315 -0.1140 C.3 1 <0> 0.0605 13 H2 0.4061 3.8732 0.7131 H 1 <0> 0.0847 14 C10 2.3844 4.2421 -0.0619 C.3 1 <0> 0.0839 15 H3 2.2319 5.3211 -0.0885 H 1 <0> 0.0830 16 C11 3.1012 3.8560 1.2356 C.3 1 <0> 0.0884 17 H4 2.5213 4.2051 2.0899 H 1 <0> 0.0859 18 C12 3.2407 2.3327 1.2985 C.3 1 <0> 0.1096 19 H5 3.8552 1.9893 0.4662 H 1 <0> 0.0893 20 O3 1.9463 1.7331 1.2141 O.3 1 <0> -0.3735 21 C13 3.9024 1.9350 2.6194 C.3 1 <0> 0.0885 22 O4 4.1384 0.5257 2.6286 O.3 1 <0> -0.5651 23 O5 4.3980 4.4557 1.2614 O.3 1 <0> -0.5413 24 O6 3.1764 3.8434 -1.1825 O.3 1 <0> -0.5470 25 O7 0.3804 3.8270 -1.3529 O.3 1 <0> -0.5532 26 H6 0.0542 -3.8501 -0.0190 H 1 <0> 0.1257 27 H7 2.1701 -2.5923 -0.0333 H 1 <0> 0.1262 28 H8 2.1408 -0.1312 -0.0297 H 1 <0> 0.1326 29 H9 -2.0946 -2.6506 0.0075 H 1 <0> 0.1391 30 H10 -2.5636 0.6393 0.9207 H 1 <0> 0.0586 31 H11 -2.5809 0.6494 -0.8592 H 1 <0> 0.0581 32 H12 -4.4563 -0.5235 0.0424 H 1 <0> 0.3844 33 H13 4.8503 2.4629 2.7244 H 1 <0> 0.0766 34 H14 3.2458 2.1989 3.4485 H 1 <0> 0.0542 35 H15 4.5570 0.2023 3.4381 H 1 <0> 0.3837 36 H16 4.3855 5.4217 1.2195 H 1 <0> 0.3871 37 H17 2.7787 4.0514 -2.0391 H 1 <0> 0.3902 38 H18 -0.4836 3.4049 -1.4553 H 1 <0> 0.3951 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 32 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 33 1 35 21 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC00152926 23 23 0 0 0 SMALL USER_CHARGES 4-hydroxy-3,5-dimethoxy-benzaldehyde @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0226 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3016 3 C2 -0.1484 1.1818 2.3805 C.ar 1 <0> 0.1281 4 C3 0.9897 0.4002 2.4190 C.ar 1 <0> -0.1724 5 C4 1.5378 0.0251 3.6516 C.ar 1 <0> -0.1235 6 C5 0.9295 0.4443 4.8409 C.ar 1 <0> -0.1813 7 C6 -0.2083 1.2259 4.7944 C.ar 1 <0> 0.1279 8 C7 -0.7476 1.6018 3.5661 C.ar 1 <0> 0.0752 9 O2 -1.8636 2.3751 3.5242 O.3 1 <0> -0.4708 10 O3 -0.7999 1.6336 5.9492 O.3 1 <0> -0.3016 11 C8 -0.1905 1.2165 7.1726 C.3 1 <0> 0.0224 12 C9 2.7475 -0.8064 3.6967 C.2 1 <0> 0.3831 13 O4 3.2730 -1.1691 2.6654 O.2 1 <0> -0.4513 14 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0593 15 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0598 16 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.1067 17 H4 1.4563 0.0789 1.4995 H 1 <0> 0.1462 18 H5 1.3497 0.1572 5.7935 H 1 <0> 0.1453 19 H6 -2.6899 1.8730 3.5150 H 1 <0> 0.3886 20 H7 -0.7605 1.6090 8.0147 H 1 <0> 0.1059 21 H8 -0.1771 0.1276 7.2191 H 1 <0> 0.0593 22 H9 0.8308 1.5947 7.2173 H 1 <0> 0.0597 23 H10 3.1692 -1.0949 4.6482 H 1 <0> 0.1122 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 19 1 18 10 11 1 19 11 20 1 20 11 21 1 21 11 22 1 22 12 13 2 23 12 23 1 @MOLECULE ZINC04521552 52 51 0 0 0 SMALL USER_CHARGES hexadecane-1,16-diol @ATOM 1 C1 6.2768 10.2205 -0.0030 C.3 1 <0> -0.1207 2 C2 4.8877 9.5792 0.0068 C.3 1 <0> -0.1207 3 C3 5.0292 8.0558 -0.0027 C.3 1 <0> -0.1206 4 C4 3.6401 7.4145 0.0071 C.3 1 <0> -0.1208 5 C5 3.7816 5.8911 -0.0024 C.3 1 <0> -0.1204 6 C6 2.3925 5.2499 0.0074 C.3 1 <0> -0.1196 7 C7 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1178 8 C8 1.1449 3.0852 0.0077 C.3 1 <0> -0.1221 9 C9 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0735 10 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5770 11 C10 6.1354 11.7439 0.0065 C.3 1 <0> -0.1206 12 C11 7.5244 12.3852 -0.0033 C.3 1 <0> -0.1208 13 C12 7.3830 13.9086 0.0063 C.3 1 <0> -0.1205 14 C13 8.7721 14.5499 -0.0036 C.3 1 <0> -0.1196 15 C14 8.6306 16.0733 0.0060 C.3 1 <0> -0.1178 16 C15 10.0197 16.7145 -0.0038 C.3 1 <0> -0.1221 17 C16 9.8782 18.2380 0.0057 C.3 1 <0> 0.0735 18 O2 11.1756 18.8369 -0.0035 O.3 1 <0> -0.5769 19 H1 6.8305 9.9015 0.8800 H 1 <0> 0.0604 20 H2 6.8135 9.9110 -0.8998 H 1 <0> 0.0604 21 H3 4.3340 9.8982 -0.8762 H 1 <0> 0.0604 22 H4 4.3510 9.8887 0.9037 H 1 <0> 0.0604 23 H5 5.5829 7.7368 0.8803 H 1 <0> 0.0604 24 H6 5.5659 7.7464 -0.8995 H 1 <0> 0.0604 25 H7 3.0864 7.7336 -0.8759 H 1 <0> 0.0608 26 H8 3.1034 7.7240 0.9039 H 1 <0> 0.0608 27 H9 4.3353 5.5721 0.8806 H 1 <0> 0.0611 28 H10 4.3183 5.5817 -0.8992 H 1 <0> 0.0610 29 H11 1.8388 5.5689 -0.8756 H 1 <0> 0.0625 30 H12 1.8558 5.5593 0.9042 H 1 <0> 0.0625 31 H13 3.0877 3.4074 0.8809 H 1 <0> 0.0633 32 H14 3.0707 3.4170 -0.8989 H 1 <0> 0.0633 33 H15 0.5912 3.4042 -0.8753 H 1 <0> 0.0690 34 H16 0.6082 3.3946 0.9045 H 1 <0> 0.0690 35 H17 1.8401 1.2428 0.8812 H 1 <0> 0.0449 36 H18 1.8231 1.2523 -0.8987 H 1 <0> 0.0448 37 H19 0.0021 -0.0041 0.0020 H 1 <0> 0.3805 38 H20 5.5817 12.0629 -0.8765 H 1 <0> 0.0604 39 H21 5.5986 12.0534 0.9034 H 1 <0> 0.0604 40 H22 8.0781 12.0662 0.8798 H 1 <0> 0.0608 41 H23 8.0612 12.0757 -0.9001 H 1 <0> 0.0608 42 H24 6.8293 14.2276 -0.8768 H 1 <0> 0.0610 43 H25 6.8463 14.2180 0.9031 H 1 <0> 0.0611 44 H26 9.3258 14.2308 0.8795 H 1 <0> 0.0625 45 H27 9.3088 14.2404 -0.9004 H 1 <0> 0.0626 46 H28 8.0769 16.3923 -0.8771 H 1 <0> 0.0633 47 H29 8.0939 16.3827 0.9028 H 1 <0> 0.0633 48 H30 10.5734 16.3955 0.8792 H 1 <0> 0.0690 49 H31 10.5564 16.4051 -0.9007 H 1 <0> 0.0690 50 H32 9.3245 18.5570 -0.8774 H 1 <0> 0.0448 51 H33 9.3415 18.5474 0.9025 H 1 <0> 0.0448 52 H34 11.1625 19.8038 0.0018 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 11 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 37 1 30 11 12 1 31 11 38 1 32 11 39 1 33 12 13 1 34 12 40 1 35 12 41 1 36 13 14 1 37 13 42 1 38 13 43 1 39 14 15 1 40 14 44 1 41 14 45 1 42 15 16 1 43 15 46 1 44 15 47 1 45 16 17 1 46 16 48 1 47 16 49 1 48 17 18 1 49 17 50 1 50 17 51 1 51 18 52 1 @MOLECULE ZINC05223372 78 81 0 0 0 SMALL USER_CHARGES 17-(4-isopropyl-1-methyl-hex-4-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 2.6786 -2.8305 -0.7878 C.3 1 <0> -0.1211 2 C2 1.5233 -3.5134 -0.1023 C.2 1 <0> -0.1675 3 C3 0.7051 -2.8197 0.6497 C.2 1 <0> -0.1172 4 C4 0.9191 -1.3388 0.8292 C.3 1 <0> -0.0919 5 C5 0.0593 -0.5734 -0.1786 C.3 1 <0> -0.1248 6 C6 0.2766 0.9301 0.0036 C.3 1 <0> -0.0810 7 H1 1.2883 1.1912 -0.3068 H 1 <0> 0.0685 8 C7 0.0837 1.2986 1.4759 C.3 1 <0> -0.1532 9 C8 -0.7287 1.6951 -0.8471 C.3 1 <0> -0.0782 10 H2 -0.5848 2.7705 -0.7421 H 1 <0> 0.0682 11 C9 -2.1769 1.3124 -0.4463 C.3 1 <0> -0.1226 12 C10 -2.7420 0.4377 -1.5989 C.3 1 <0> -0.1146 13 C11 -1.4838 0.0211 -2.3711 C.3 1 <0> -0.1073 14 H3 -0.9671 -0.7561 -1.7670 H 1 <0> 0.1017 15 C12 -0.6407 1.3118 -2.3350 C.3 1 <0> -0.0430 16 C13 0.7315 1.0224 -2.8790 C.3 1 <0> -0.1021 17 C14 0.6578 0.4070 -4.2815 C.3 1 <0> -0.1097 18 C15 -0.7457 0.1463 -4.7836 C.3 1 <0> -0.0640 19 H4 -1.1988 1.0956 -5.1081 H 1 <0> 0.0722 20 C16 -1.6600 -0.5168 -3.7550 C.3 1 <0> -0.0610 21 H5 -1.4307 -1.6013 -3.7394 H 1 <0> 0.0621 22 C17 -3.0992 -0.3650 -4.2703 C.3 1 <0> -0.0793 23 C18 -3.1650 -1.0150 -5.6269 C.2 1 <0> -0.1628 24 C19 -2.1311 -1.1850 -6.3884 C.2 1 <0> -0.1005 25 C20 -0.7369 -0.7150 -6.0476 C.3 1 <0> -0.0143 26 C21 0.1595 -1.9390 -5.9181 C.3 1 <0> -0.0990 27 C22 -0.5871 -3.1863 -6.3931 C.3 1 <0> -0.1082 28 C23 -1.2146 -2.9955 -7.7697 C.3 1 <0> 0.1122 29 H6 -1.6835 -3.9339 -8.0826 H 1 <0> 0.0500 30 C24 -2.2866 -1.8979 -7.7210 C.3 1 <0> -0.1214 31 O1 -0.2065 -2.6468 -8.7195 O.3 1 <0> -0.5622 32 C25 -0.2203 0.1575 -7.1959 C.3 1 <0> -0.1444 33 C26 -1.3011 2.4663 -3.0999 C.3 1 <0> -0.1483 34 C27 -0.4503 -3.5025 1.3353 C.3 1 <0> -0.0578 35 C28 -0.3195 -3.3288 2.8497 C.3 1 <0> -0.1450 36 C29 -1.7649 -2.8790 0.8620 C.3 1 <0> -0.1471 37 H7 3.2434 -3.5631 -1.3643 H 1 <0> 0.0561 38 H8 2.2991 -2.0570 -1.4555 H 1 <0> 0.0631 39 H9 3.3288 -2.3775 -0.0395 H 1 <0> 0.0627 40 H10 1.3698 -4.5747 -0.2309 H 1 <0> 0.1040 41 H11 1.9701 -1.1010 0.6647 H 1 <0> 0.0672 42 H12 0.6356 -1.0507 1.8415 H 1 <0> 0.0710 43 H13 -0.9917 -0.8111 -0.0141 H 1 <0> 0.0810 44 H14 0.3428 -0.8614 -1.1909 H 1 <0> 0.0784 45 H15 -0.9330 1.0522 1.7820 H 1 <0> 0.0565 46 H16 0.7925 0.7391 2.0864 H 1 <0> 0.0573 47 H17 0.2542 2.3670 1.6085 H 1 <0> 0.0509 48 H18 -2.1650 0.7434 0.4831 H 1 <0> 0.0673 49 H19 -2.7805 2.2116 -0.3286 H 1 <0> 0.0581 50 H20 -3.4274 1.0061 -2.2210 H 1 <0> 0.0667 51 H21 -3.2459 -0.4422 -1.1897 H 1 <0> 0.0578 52 H22 1.3116 1.9561 -2.9282 H 1 <0> 0.0550 53 H23 1.2791 0.3288 -2.2300 H 1 <0> 0.0654 54 H24 1.1766 1.0815 -4.9797 H 1 <0> 0.0560 55 H25 1.2281 -0.5329 -4.2758 H 1 <0> 0.0604 56 H26 -3.7858 -0.8662 -3.5925 H 1 <0> 0.0700 57 H27 -3.3525 0.6879 -4.3580 H 1 <0> 0.0722 58 H28 -4.1253 -1.3556 -5.9813 H 1 <0> 0.0990 59 H29 0.4493 -2.0765 -4.8756 H 1 <0> 0.0658 60 H30 1.0558 -1.8021 -6.5241 H 1 <0> 0.0688 61 H31 -1.3695 -3.4290 -5.6725 H 1 <0> 0.0732 62 H32 0.1170 -4.0210 -6.4371 H 1 <0> 0.0632 63 H33 -3.2795 -2.3513 -7.7836 H 1 <0> 0.0696 64 H34 -2.1582 -1.2032 -8.5482 H 1 <0> 0.0811 65 H35 -0.5373 -2.5357 -9.6214 H 1 <0> 0.3753 66 H36 0.7868 0.5041 -6.9642 H 1 <0> 0.0544 67 H37 -0.2008 -0.4268 -8.1158 H 1 <0> 0.0688 68 H38 -0.8793 1.0161 -7.3246 H 1 <0> 0.0464 69 H39 -0.8929 3.4145 -2.7499 H 1 <0> 0.0494 70 H40 -1.1023 2.3565 -4.1660 H 1 <0> 0.0606 71 H41 -2.3771 2.4480 -2.9271 H 1 <0> 0.0567 72 H42 -0.4425 -4.5644 1.0893 H 1 <0> 0.0699 73 H43 -1.1551 -3.8227 3.3456 H 1 <0> 0.0548 74 H44 0.6171 -3.7730 3.1869 H 1 <0> 0.0536 75 H45 -0.3272 -2.2670 3.0957 H 1 <0> 0.0566 76 H46 -1.8580 -3.0028 -0.2169 H 1 <0> 0.0547 77 H47 -2.6005 -3.3729 1.3579 H 1 <0> 0.0532 78 H48 -1.7726 -1.8172 1.1080 H 1 <0> 0.0622 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 40 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 41 1 11 4 42 1 12 5 6 1 13 5 43 1 14 5 44 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 45 1 19 8 46 1 20 8 47 1 21 9 10 1 22 9 15 1 23 9 11 1 24 11 12 1 25 11 48 1 26 11 49 1 27 12 13 1 28 12 50 1 29 12 51 1 30 13 14 1 31 13 20 1 32 13 15 1 33 15 16 1 34 15 33 1 35 16 17 1 36 16 52 1 37 16 53 1 38 17 18 1 39 17 54 1 40 17 55 1 41 18 19 1 42 18 25 1 43 18 20 1 44 20 21 1 45 20 22 1 46 22 23 1 47 22 56 1 48 22 57 1 49 23 24 2 50 23 58 1 51 24 30 1 52 24 25 1 53 25 26 1 54 25 32 1 55 26 27 1 56 26 59 1 57 26 60 1 58 27 28 1 59 27 61 1 60 27 62 1 61 28 29 1 62 28 30 1 63 28 31 1 64 30 63 1 65 30 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 36 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 36 78 1 @MOLECULE ZINC37473916 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3115 0.8261 1.0795 C.ar 1 <0> -0.0781 2 C2 1.4990 1.5310 1.0843 C.ar 1 <0> -0.1324 3 C3 2.3831 1.4083 0.0224 C.ar 1 <0> 0.0802 4 C4 2.0748 0.5779 -1.0450 C.ar 1 <0> -0.1341 5 C5 0.8875 -0.1272 -1.0513 C.ar 1 <0> -0.1233 6 C6 0.0026 -0.0055 0.0116 C.ar 1 <0> 0.1846 7 N1 -1.2022 -0.7216 0.0063 N.am 1 <0> -0.5553 8 C7 -1.1869 -2.1801 -0.1304 C.3 1 <0> 0.0339 9 C8 -1.1096 -2.8119 1.2356 C.2 1 <0> 0.4763 10 O1 -1.0708 -2.1090 2.2310 O.co2 1 <0> -0.6739 11 O2 -1.0857 -4.0259 1.3453 O.co2 1 <0> -0.6960 12 C9 -2.3749 -0.0683 0.1270 C.2 1 <0> 0.7205 13 O3 -2.3953 1.1474 0.1374 O.2 1 <0> -0.6020 14 N2 -3.5249 -0.7626 0.2363 N.am 1 <0> -0.8609 15 O4 3.5522 2.1026 0.0278 O.3 1 <0> -0.5016 16 H1 -0.3747 0.9184 1.9083 H 1 <0> 0.1304 17 H2 1.7393 2.1783 1.9148 H 1 <0> 0.1273 18 H3 2.7634 0.4830 -1.8716 H 1 <0> 0.1269 19 H4 0.6472 -0.7732 -1.8828 H 1 <0> 0.1257 20 H5 -2.0979 -2.5077 -0.6312 H 1 <0> 0.0767 21 H6 -0.3204 -2.4807 -0.7193 H 1 <0> 0.0820 22 H7 -3.5028 -1.7300 0.3038 H 1 <0> 0.4014 23 H8 -4.3746 -0.2949 0.2473 H 1 <0> 0.4082 24 H9 4.2887 1.6297 0.4388 H 1 <0> 0.3835 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 1 13 7 8 1 14 7 12 am 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 2 19 9 11 1 20 12 13 2 21 12 14 am 22 14 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC05131976 24 23 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanoic acid @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> 0.0487 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0812 3 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1160 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0518 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1124 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0728 7 H3 2.1405 0.0421 -1.2675 H 1 <0> 0.1162 8 C5 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0349 9 H4 0.3080 1.0503 -2.5398 H 1 <0> 0.1089 10 C6 2.0626 1.2568 -3.7369 C.2 1 <0> 0.4483 11 O1 2.4758 2.1515 -4.4360 O.co2 1 <0> -0.6304 12 O2 1.0293 2.9834 -2.4331 O.3 1 <0> -0.5532 13 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5395 14 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5476 15 O5 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5416 16 O6 2.0247 1.1264 3.6540 O.3 1 <0> -0.5664 17 H5 0.9974 2.4972 2.4989 H 1 <0> 0.0539 18 H6 0.3365 0.8445 2.4968 H 1 <0> 0.0541 19 H7 1.8365 3.5144 -2.3953 H 1 <0> 0.3652 20 H8 3.3240 2.6932 -1.2645 H 1 <0> 0.3632 21 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3714 22 H10 1.4895 -0.8253 1.1328 H 1 <0> 0.3658 23 H11 1.5711 1.3068 4.4888 H 1 <0> 0.3754 24 O7 2.3162 -0.0206 -4.0618 O.co2 1 <0> -0.7617 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 24 1 19 12 19 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC05764492 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2830 1.5265 -0.1198 C.3 1 <0> -0.1458 2 C2 -0.2791 -0.0034 -0.1357 C.3 1 <0> -0.0372 3 C3 -1.7199 -0.5180 -0.1067 C.3 1 <0> -0.1044 4 C4 -2.4121 -0.0278 1.1665 C.3 1 <0> -0.1520 5 C5 -1.6590 -0.5522 2.3908 C.3 1 <0> 0.1048 6 H1 -2.1525 -0.2034 3.2979 H 1 <0> 0.0504 7 C6 -0.2190 -0.0359 2.3625 C.3 1 <0> -0.1097 8 C7 0.4729 -0.5249 1.0907 C.3 1 <0> -0.0706 9 H2 0.4777 -1.6148 1.0772 H 1 <0> 0.0749 10 C8 1.9134 -0.0104 1.0642 C.3 1 <0> -0.1170 11 C9 2.6076 -0.4999 -0.2084 C.3 1 <0> -0.1135 12 C10 1.8578 0.0276 -1.4325 C.3 1 <0> -0.0743 13 H3 1.8528 1.1175 -1.4198 H 1 <0> 0.0969 14 C11 0.4145 -0.4987 -1.4054 C.3 1 <0> -0.0611 15 H4 0.4370 -1.5884 -1.3923 H 1 <0> 0.0749 16 C12 -0.3679 -0.0514 -2.6356 C.3 1 <0> 0.1133 17 H5 -1.3556 -0.5120 -2.6171 H 1 <0> 0.0575 18 C13 0.3515 -0.4550 -3.9337 C.3 1 <0> -0.1313 19 C14 1.7360 0.1598 -3.8930 C.3 1 <0> -0.1192 20 C15 2.5161 -0.4674 -2.7074 C.3 1 <0> -0.0805 21 H6 2.4670 -1.5547 -2.7654 H 1 <0> 0.0775 22 C16 3.9402 0.0426 -2.9615 C.3 1 <0> -0.1093 23 C17 4.0714 -0.0803 -4.5043 C.3 1 <0> -0.1798 24 C18 2.6291 -0.0974 -5.0703 C.2 1 <0> 0.3758 25 O1 2.2921 -0.2419 -6.2209 O.2 1 <0> -0.4411 26 C19 1.6224 1.6666 -3.6535 C.3 1 <0> -0.1459 27 O2 -0.5140 1.3698 -2.6056 O.3 1 <0> -0.5454 28 O3 -1.6535 -1.9811 2.3708 O.3 1 <0> -0.5636 29 H7 0.7141 1.8949 -0.3611 H 1 <0> 0.0550 30 H8 -0.9952 1.8958 -0.8577 H 1 <0> 0.0829 31 H9 -0.5706 1.8788 0.8708 H 1 <0> 0.0429 32 H10 -2.2566 -0.1444 -0.9788 H 1 <0> 0.0618 33 H11 -1.7167 -1.6079 -0.1217 H 1 <0> 0.0628 34 H12 -2.4156 1.0621 1.1815 H 1 <0> 0.0739 35 H13 -3.4383 -0.3947 1.1865 H 1 <0> 0.0599 36 H14 -0.2234 1.0540 2.3767 H 1 <0> 0.0782 37 H15 0.3178 -0.4085 3.2349 H 1 <0> 0.0659 38 H16 1.9101 1.0795 1.0799 H 1 <0> 0.0642 39 H17 2.4487 -0.3845 1.9369 H 1 <0> 0.0594 40 H18 3.6344 -0.1344 -0.2258 H 1 <0> 0.0635 41 H19 2.6094 -1.5898 -0.2252 H 1 <0> 0.0600 42 H20 0.4296 -1.5406 -3.9921 H 1 <0> 0.0722 43 H21 -0.1976 -0.0751 -4.7953 H 1 <0> 0.0725 44 H22 4.0416 1.0810 -2.6459 H 1 <0> 0.0783 45 H23 4.6729 -0.5890 -2.4592 H 1 <0> 0.0769 46 H24 4.6450 0.7587 -4.8982 H 1 <0> 0.0978 47 H25 4.5580 -1.0204 -4.7639 H 1 <0> 0.0919 48 H26 1.2703 1.8476 -2.6379 H 1 <0> 0.1182 49 H27 2.5997 2.1305 -3.7873 H 1 <0> 0.0439 50 H28 0.9163 2.0953 -4.3647 H 1 <0> 0.0522 51 H29 -1.0026 1.7308 -3.3580 H 1 <0> 0.3670 52 H30 -2.5351 -2.3781 2.3864 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 7 1 16 5 28 1 17 7 8 1 18 7 36 1 19 7 37 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 38 1 24 10 39 1 25 11 12 1 26 11 40 1 27 11 41 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 27 1 36 18 19 1 37 18 42 1 38 18 43 1 39 19 24 1 40 19 20 1 41 19 26 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 2 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 @MOLECULE ZINC40164823 114 113 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9163 4.0412 -1.9832 C.3 1 <0> -0.1543 2 C2 0.9265 2.5113 -2.0006 C.3 1 <0> -0.1261 3 C3 -0.4998 1.9896 -1.8151 C.3 1 <0> -0.1214 4 C4 -0.4895 0.4597 -1.8325 C.3 1 <0> -0.1210 5 C5 -1.9158 -0.0620 -1.6469 C.3 1 <0> -0.1206 6 C6 -1.9055 -1.5919 -1.6643 C.3 1 <0> -0.1205 7 C7 -3.3318 -2.1136 -1.4788 C.3 1 <0> -0.1140 8 C8 -3.3216 -3.6434 -1.4962 C.3 1 <0> -0.1019 9 C9 -4.7264 -4.1573 -1.3134 C.2 1 <0> -0.1596 10 C10 -5.2230 -5.0225 -2.1625 C.2 1 <0> -0.1602 11 C11 -4.3414 -5.6271 -3.2247 C.3 1 <0> -0.1020 12 C12 -4.4317 -7.1528 -3.1547 C.3 1 <0> -0.1141 13 C13 -3.5365 -7.7667 -4.2330 C.3 1 <0> -0.1203 14 C14 -3.6268 -9.2924 -4.1630 C.3 1 <0> -0.1202 15 C15 -2.7317 -9.9063 -5.2414 C.3 1 <0> -0.1199 16 C16 -2.8220 -11.4320 -5.1714 C.3 1 <0> -0.1099 17 C17 -1.9269 -12.0459 -6.2497 C.3 1 <0> -0.1135 18 C18 -2.0158 -13.5487 -6.1808 C.2 1 <0> 0.4587 19 O1 -2.7226 -14.0747 -5.3540 O.2 1 <0> -0.5084 20 O2 -1.3098 -14.3028 -7.0379 O.3 1 <0> -0.3312 21 C19 -1.4420 -15.7204 -6.9155 C.3 1 <0> 0.0907 22 H1 -1.6499 -15.9776 -5.8769 H 1 <0> 0.1168 23 C20 -2.5926 -16.2036 -7.8007 C.3 1 <0> 0.0605 24 O3 -2.2680 -15.9713 -9.1728 O.3 1 <0> -0.5423 25 C21 -0.1412 -16.3939 -7.3572 C.3 1 <0> 0.0733 26 O4 0.0711 -16.1529 -8.7496 O.3 1 <0> -0.3127 27 C22 1.1774 -16.6798 -9.2976 C.2 1 <0> 0.4563 28 O5 1.9402 -17.3244 -8.6175 O.2 1 <0> -0.5155 29 C23 1.4679 -16.4675 -10.7610 C.3 1 <0> -0.1103 30 C24 2.7784 -17.1669 -11.1275 C.3 1 <0> -0.1103 31 C25 3.0734 -16.9513 -12.6132 C.3 1 <0> -0.1193 32 C26 4.3839 -17.6507 -12.9797 C.3 1 <0> -0.1204 33 C27 4.6789 -17.4351 -14.4654 C.3 1 <0> -0.1202 34 C28 5.9894 -18.1345 -14.8319 C.3 1 <0> -0.1144 35 C29 6.2844 -17.9189 -16.3176 C.3 1 <0> -0.1022 36 C30 7.5752 -18.6078 -16.6786 C.2 1 <0> -0.1585 37 C31 7.6130 -19.4404 -17.6893 C.2 1 <0> -0.1533 38 C32 6.4136 -19.5871 -18.5898 C.3 1 <0> -0.0829 39 C33 6.8317 -19.3740 -20.0219 C.2 1 <0> -0.1529 40 C34 6.5428 -20.2736 -20.9294 C.2 1 <0> -0.1589 41 C35 5.6443 -21.4326 -20.5821 C.3 1 <0> -0.1024 42 C36 4.4968 -21.5085 -21.5912 C.3 1 <0> -0.1142 43 C37 3.5846 -22.6852 -21.2387 C.3 1 <0> -0.1214 44 C38 2.4371 -22.7610 -22.2478 C.3 1 <0> -0.1259 45 C39 1.5249 -23.9378 -21.8953 C.3 1 <0> -0.1543 46 H2 1.9324 4.4128 -2.1154 H 1 <0> 0.0535 47 H3 0.2864 4.4095 -2.7929 H 1 <0> 0.0533 48 H4 0.5227 4.3910 -1.0288 H 1 <0> 0.0533 49 H5 1.3201 2.1614 -2.9550 H 1 <0> 0.0602 50 H6 1.5564 2.1429 -1.1909 H 1 <0> 0.0602 51 H7 -0.8933 2.3394 -0.8607 H 1 <0> 0.0605 52 H8 -1.1296 2.3580 -2.6248 H 1 <0> 0.0606 53 H9 -0.0959 0.1099 -2.7868 H 1 <0> 0.0606 54 H10 0.1403 0.0914 -1.0227 H 1 <0> 0.0606 55 H11 -2.3094 0.2879 -0.6926 H 1 <0> 0.0607 56 H12 -2.5456 0.3064 -2.4567 H 1 <0> 0.0607 57 H13 -1.5120 -1.9417 -2.6187 H 1 <0> 0.0608 58 H14 -1.2757 -1.9602 -0.8546 H 1 <0> 0.0611 59 H15 -3.7254 -1.7637 -0.5244 H 1 <0> 0.0611 60 H16 -3.9617 -1.7452 -2.2885 H 1 <0> 0.0615 61 H17 -2.9280 -3.9933 -2.4506 H 1 <0> 0.0759 62 H18 -2.6917 -4.0118 -0.6865 H 1 <0> 0.0679 63 H19 -5.3238 -3.8123 -0.4824 H 1 <0> 0.1072 64 H20 -6.2643 -5.3024 -2.1014 H 1 <0> 0.1072 65 H21 -4.6711 -5.2883 -4.2068 H 1 <0> 0.0678 66 H22 -3.3096 -5.3163 -3.0606 H 1 <0> 0.0760 67 H23 -4.1019 -7.4916 -2.1726 H 1 <0> 0.0618 68 H24 -5.4635 -7.4636 -3.3187 H 1 <0> 0.0615 69 H25 -3.8663 -7.4279 -5.2151 H 1 <0> 0.0619 70 H26 -2.5048 -7.4559 -4.0690 H 1 <0> 0.0616 71 H27 -3.2971 -9.6312 -3.1809 H 1 <0> 0.0627 72 H28 -4.6586 -9.6032 -4.3271 H 1 <0> 0.0627 73 H29 -3.0615 -9.5675 -6.2235 H 1 <0> 0.0651 74 H30 -1.6999 -9.5955 -5.0774 H 1 <0> 0.0650 75 H31 -2.4923 -11.7708 -4.1893 H 1 <0> 0.0721 76 H32 -3.8538 -11.7428 -5.3354 H 1 <0> 0.0719 77 H33 -2.2567 -11.7071 -7.2319 H 1 <0> 0.1078 78 H34 -0.8951 -11.7351 -6.0857 H 1 <0> 0.1068 79 H35 -2.7512 -17.2700 -7.6404 H 1 <0> 0.0623 80 H36 -3.5013 -15.6587 -7.5450 H 1 <0> 0.0534 81 H37 -2.9542 -16.2540 -9.7927 H 1 <0> 0.3747 82 H38 0.6921 -15.9842 -6.7863 H 1 <0> 0.0764 83 H39 -0.2097 -17.4673 -7.1806 H 1 <0> 0.0873 84 H40 0.6553 -16.8831 -11.3568 H 1 <0> 0.1056 85 H41 1.5571 -15.4000 -10.9625 H 1 <0> 0.1051 86 H42 3.5910 -16.7513 -10.5316 H 1 <0> 0.0710 87 H43 2.6893 -18.2344 -10.9259 H 1 <0> 0.0708 88 H44 2.2608 -17.3669 -13.2090 H 1 <0> 0.0644 89 H45 3.1626 -15.8838 -12.8147 H 1 <0> 0.0647 90 H46 5.1966 -17.2351 -12.3838 H 1 <0> 0.0626 91 H47 4.2948 -18.7182 -12.7781 H 1 <0> 0.0625 92 H48 3.8663 -17.8507 -15.0612 H 1 <0> 0.0614 93 H49 4.7681 -16.3676 -14.6669 H 1 <0> 0.0619 94 H50 6.8021 -17.7189 -14.2360 H 1 <0> 0.0618 95 H51 5.9003 -19.2020 -14.6303 H 1 <0> 0.0620 96 H52 5.4718 -18.3346 -16.9134 H 1 <0> 0.0755 97 H53 6.3736 -16.8514 -16.5192 H 1 <0> 0.0687 98 H54 8.4692 -18.4151 -16.1040 H 1 <0> 0.1087 99 H55 8.5036 -20.0216 -17.8771 H 1 <0> 0.1080 100 H56 5.9958 -20.5876 -18.4783 H 1 <0> 0.0830 101 H57 5.6616 -18.8468 -18.3169 H 1 <0> 0.0833 102 H58 7.3695 -18.4797 -20.3001 H 1 <0> 0.1082 103 H59 6.9484 -20.1845 -21.9263 H 1 <0> 0.1087 104 H60 6.2178 -22.3590 -20.6138 H 1 <0> 0.0685 105 H61 5.2386 -21.2904 -19.5805 H 1 <0> 0.0755 106 H62 3.9233 -20.5821 -21.5596 H 1 <0> 0.0619 107 H63 4.9025 -21.6506 -22.5929 H 1 <0> 0.0616 108 H64 4.1581 -23.6116 -21.2703 H 1 <0> 0.0613 109 H65 3.1789 -22.5430 -20.2371 H 1 <0> 0.0610 110 H66 1.8636 -21.8346 -22.2161 H 1 <0> 0.0606 111 H67 2.8428 -22.9032 -23.2494 H 1 <0> 0.0605 112 H68 1.1192 -23.7956 -20.8936 H 1 <0> 0.0534 113 H69 0.7074 -23.9918 -22.6141 H 1 <0> 0.0535 114 H70 2.0984 -24.8642 -21.9269 H 1 <0> 0.0534 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 49 1 7 2 50 1 8 3 4 1 9 3 51 1 10 3 52 1 11 4 5 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 56 1 17 6 7 1 18 6 57 1 19 6 58 1 20 7 8 1 21 7 59 1 22 7 60 1 23 8 9 1 24 8 61 1 25 8 62 1 26 9 10 2 27 9 63 1 28 10 11 1 29 10 64 1 30 11 12 1 31 11 65 1 32 11 66 1 33 12 13 1 34 12 67 1 35 12 68 1 36 13 14 1 37 13 69 1 38 13 70 1 39 14 15 1 40 14 71 1 41 14 72 1 42 15 16 1 43 15 73 1 44 15 74 1 45 16 17 1 46 16 75 1 47 16 76 1 48 17 18 1 49 17 77 1 50 17 78 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 23 1 56 21 25 1 57 23 24 1 58 23 79 1 59 23 80 1 60 24 81 1 61 25 26 1 62 25 82 1 63 25 83 1 64 26 27 1 65 27 28 2 66 27 29 1 67 29 30 1 68 29 84 1 69 29 85 1 70 30 31 1 71 30 86 1 72 30 87 1 73 31 32 1 74 31 88 1 75 31 89 1 76 32 33 1 77 32 90 1 78 32 91 1 79 33 34 1 80 33 92 1 81 33 93 1 82 34 35 1 83 34 94 1 84 34 95 1 85 35 36 1 86 35 96 1 87 35 97 1 88 36 37 2 89 36 98 1 90 37 38 1 91 37 99 1 92 38 39 1 93 38 100 1 94 38 101 1 95 39 40 2 96 39 102 1 97 40 41 1 98 40 103 1 99 41 42 1 100 41 104 1 101 41 105 1 102 42 43 1 103 42 106 1 104 42 107 1 105 43 44 1 106 43 108 1 107 43 109 1 108 44 45 1 109 44 110 1 110 44 111 1 111 45 112 1 112 45 113 1 113 45 114 1 @MOLECULE ZINC00056911 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0967 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6457 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0968 4 C3 -0.0000 -0.6975 -1.2142 C.ar 1 <0> 0.1596 5 C4 0.0131 -2.0860 -1.2218 C.ar 1 <0> -0.1484 6 C5 0.0115 -2.7700 -2.4214 C.ar 1 <0> -0.1502 7 C6 -0.0037 -2.0692 -3.6201 C.ar 1 <0> 0.1613 8 C7 -0.0172 -0.6807 -3.6126 C.ar 1 <0> -0.1502 9 C8 -0.0209 0.0032 -2.4129 C.ar 1 <0> -0.1485 10 N2 -0.0048 -2.7626 -4.8364 N.pl3 1 <0> -0.8875 11 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0443 12 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0659 13 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0633 14 H4 -0.9979 -0.9406 1.5900 H 1 <0> 0.0443 15 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.0659 16 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.0633 17 H7 0.0249 -2.6310 -0.2895 H 1 <0> 0.1214 18 H8 0.0224 -3.8499 -2.4273 H 1 <0> 0.1185 19 H9 -0.0290 -0.1357 -4.5449 H 1 <0> 0.1185 20 H10 -0.0355 1.0831 -2.4069 H 1 <0> 0.1214 21 H11 0.0050 -3.7326 -4.8417 H 1 <0> 0.3947 22 H12 -0.0154 -2.2731 -5.6737 H 1 <0> 0.3947 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 3 14 1 8 3 15 1 9 3 16 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 17 1 14 6 7 ar 15 6 18 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE ZINC08215755 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2477 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4320 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1416 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.2981 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4426 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2916 7 H1 -2.6529 3.2600 -0.5392 H 1 <0> 0.1118 8 C5 -1.9607 3.6214 1.4948 C.3 1 <0> -0.1868 9 C6 -1.4636 5.0843 1.4860 C.3 1 <0> 0.0788 10 H2 -0.6292 5.2083 2.1763 H 1 <0> 0.0882 11 C7 -1.0007 5.3147 0.0304 C.3 1 <0> 0.0846 12 H3 -1.8004 5.7689 -0.5547 H 1 <0> 0.1015 13 O1 -0.6971 3.9955 -0.4757 O.3 1 <0> -0.3385 14 C8 0.2472 6.1996 0.0020 C.3 1 <0> 0.1419 15 O2 0.5903 6.4959 -1.3531 O.3 1 <0> -0.7603 16 P1 1.8543 7.4070 -1.7585 P.3 1 <0> 2.2901 17 O3 1.7562 8.7722 -1.0417 O.2 1 <0> -1.1046 18 O4 3.1588 6.6957 -1.3351 O.3 1 <0> -1.1157 19 O5 1.8612 7.6368 -3.3520 O.3 1 <0> -1.0976 20 P2 2.6292 8.6582 -4.3314 P.3 1 <0> 2.3457 21 O6 2.6779 10.0582 -3.6797 O.2 1 <0> -1.1162 22 O7 4.0688 8.1534 -4.5756 O.3 1 <0> -1.1400 23 O8 1.8461 8.7467 -5.7353 O.3 1 <0> -1.1050 24 P3 1.8952 9.7655 -6.9810 P.3 1 <0> 2.2214 25 O9 2.0374 11.2327 -6.4504 O.2 1 <0> -1.1974 26 O10 3.1220 9.4183 -7.8915 O.3 1 <0> -1.2116 27 O11 0.5742 9.6369 -7.8133 O.3 1 <0> -1.2134 28 O12 -2.5275 5.9767 1.8232 O.3 1 <0> -0.5457 29 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5666 30 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4274 31 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6401 32 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6573 33 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5986 34 O13 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5190 35 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8253 36 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2318 37 H6 -3.0186 3.5791 1.7540 H 1 <0> 0.0960 38 H7 -1.3720 3.0221 2.1894 H 1 <0> 0.0878 39 H8 0.0468 7.1276 0.5374 H 1 <0> 0.0763 40 H9 1.0749 5.6758 0.4802 H 1 <0> 0.0580 41 H10 -2.8949 5.8348 2.7064 H 1 <0> 0.3746 42 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4118 43 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4132 @BOND 1 1 2 2 2 1 36 1 3 1 5 1 4 2 3 1 5 3 33 1 6 3 4 2 7 4 5 1 8 4 29 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 37 1 15 8 38 1 16 9 10 1 17 9 11 1 18 9 28 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 39 1 24 14 40 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 41 1 38 29 31 2 39 30 35 1 40 31 35 1 41 31 32 1 42 32 33 am 43 32 43 1 44 33 34 2 45 35 42 1 @MOLECULE ZINC06032434 15 14 0 0 0 SMALL USER_CHARGES 2-methyl-3-oxo-butanoic acid @ATOM 1 C1 0.8118 2.2731 3.0691 C.3 1 <0> -0.1143 2 C2 -0.1853 1.2075 2.6097 C.3 1 <0> -0.1833 3 H1 0.2736 0.3203 2.5617 H 1 <0> 0.0841 4 C3 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3494 5 O1 -1.7103 2.2532 1.1502 O.2 1 <0> -0.4263 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1927 7 C5 -1.3261 1.1304 3.5913 C.2 1 <0> 0.4667 8 O2 -2.4559 1.3489 3.2229 O.co2 1 <0> -0.6145 9 H2 1.6369 2.3289 2.3591 H 1 <0> 0.0459 10 H3 0.3116 3.2402 3.1215 H 1 <0> 0.0509 11 H4 1.1971 2.0096 4.0541 H 1 <0> 0.0711 12 H5 0.0009 0.0859 0.0025 H 1 <0> 0.0756 13 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0836 14 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0724 15 O3 -1.0871 0.8190 4.8749 O.co2 1 <0> -0.7684 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 6 12 1 11 6 13 1 12 6 14 1 13 7 8 2 14 7 15 1 @MOLECULE ZINC08219946 96 97 0 0 0 SMALL USER_CHARGES 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene @ATOM 1 C1 2.4265 2.8117 1.8075 C.3 1 <0> -0.1451 2 C2 1.7498 1.8276 0.8885 C.2 1 <0> -0.1057 3 C3 0.9332 2.2994 -0.0387 C.2 1 <0> -0.0957 4 C4 0.1840 1.4321 -1.0081 C.3 1 <0> -0.0175 5 C5 0.8073 0.0356 -1.0557 C.3 1 <0> -0.1113 6 C6 0.9675 -0.4758 0.3812 C.3 1 <0> -0.1230 7 C7 2.0360 0.3667 1.0809 C.3 1 <0> -0.0827 8 C8 0.2425 2.0613 -2.4015 C.3 1 <0> -0.1392 9 C9 -1.2754 1.3213 -0.5624 C.3 1 <0> -0.1408 10 C10 0.7553 3.7033 -0.1216 C.2 1 <0> -0.0928 11 C11 1.8282 4.5138 -0.3186 C.2 1 <0> -0.1235 12 C12 1.6425 5.8967 -0.4901 C.2 1 <0> -0.0769 13 C13 2.7201 6.7107 -0.6880 C.2 1 <0> -0.1276 14 C14 2.5349 8.0896 -0.8591 C.2 1 <0> -0.1183 15 C15 3.6220 8.9107 -1.0587 C.2 1 <0> -0.1201 16 C16 3.4370 10.2879 -1.2295 C.2 1 <0> -0.0829 17 C17 4.5249 11.1096 -1.4293 C.2 1 <0> -0.1233 18 C18 4.3400 12.4864 -1.6001 C.2 1 <0> -0.1224 19 C19 5.4279 13.3081 -1.7999 C.2 1 <0> -0.1186 20 C20 5.2429 14.6853 -1.9707 C.2 1 <0> -0.1272 21 C21 6.3300 15.5065 -2.1703 C.2 1 <0> -0.0828 22 C22 7.7190 14.9227 -2.2049 C.3 1 <0> -0.1292 23 C23 6.1448 16.8853 -2.3414 C.2 1 <0> -0.1179 24 C24 7.2225 17.6993 -2.5392 C.2 1 <0> -0.1171 25 C25 7.0367 19.0822 -2.7108 C.2 1 <0> -0.1340 26 C26 8.1097 19.8927 -2.9078 C.2 1 <0> -0.0737 27 C27 9.4986 19.3090 -2.9424 C.3 1 <0> -0.1307 28 C28 7.9224 21.2872 -3.0808 C.2 1 <0> -0.1337 29 C29 8.9776 22.0843 -3.2746 C.2 1 <0> -0.1210 30 C30 8.7785 23.5667 -3.4585 C.3 1 <0> -0.0109 31 H1 7.7049 23.8021 -3.4143 H 1 <0> 0.0824 32 C31 9.2980 23.9750 -4.8059 C.2 1 <0> -0.1134 33 C32 9.9973 25.0429 -5.0204 C.2 1 <0> -0.1578 34 C33 10.3949 26.0167 -3.9500 C.3 1 <0> -0.0948 35 C34 9.5296 25.8132 -2.7044 C.3 1 <0> -0.1123 36 C35 9.5255 24.3195 -2.3553 C.3 1 <0> -0.0516 37 C36 8.8166 24.1062 -1.0163 C.3 1 <0> -0.1438 38 C37 10.9632 23.8042 -2.2638 C.3 1 <0> -0.1471 39 C38 8.9864 23.0862 -5.9823 C.3 1 <0> -0.1215 40 C39 2.0481 10.8716 -1.1949 C.3 1 <0> -0.1305 41 C40 0.2536 6.4804 -0.4555 C.3 1 <0> -0.1314 42 H2 2.1177 3.8335 1.5419 H 1 <0> 0.0828 43 H3 3.5177 2.7198 1.7037 H 1 <0> 0.0636 44 H4 2.1380 2.6001 2.8477 H 1 <0> 0.0609 45 H5 0.1504 -0.6399 -1.6233 H 1 <0> 0.0663 46 H6 1.7902 0.0893 -1.5466 H 1 <0> 0.0644 47 H7 0.0089 -0.3826 0.9126 H 1 <0> 0.0676 48 H8 1.2752 -1.5317 0.3624 H 1 <0> 0.0655 49 H9 3.0211 0.1268 0.6542 H 1 <0> 0.0744 50 H10 2.0346 0.1312 2.1554 H 1 <0> 0.0719 51 H11 -0.3060 1.4271 -3.1135 H 1 <0> 0.0561 52 H12 1.2916 2.1483 -2.7207 H 1 <0> 0.0550 53 H13 -0.2159 3.0608 -2.3720 H 1 <0> 0.0573 54 H14 -1.8278 0.6863 -1.2706 H 1 <0> 0.0576 55 H15 -1.7284 2.3234 -0.5380 H 1 <0> 0.0548 56 H16 -1.3192 0.8746 0.4419 H 1 <0> 0.0580 57 H17 -0.2513 4.1367 -0.0265 H 1 <0> 0.1195 58 H18 2.8420 4.0878 -0.3439 H 1 <0> 0.1181 59 H19 3.7339 6.2847 -0.7132 H 1 <0> 0.1162 60 H20 1.5211 8.5157 -0.8339 H 1 <0> 0.1251 61 H21 4.6358 8.4846 -1.0840 H 1 <0> 0.1170 62 H22 5.5387 10.6835 -1.4546 H 1 <0> 0.1171 63 H23 3.3262 12.9125 -1.5748 H 1 <0> 0.1219 64 H24 6.4417 12.8820 -1.8252 H 1 <0> 0.1174 65 H25 4.2291 15.1113 -1.9454 H 1 <0> 0.1164 66 H26 8.4506 15.7267 -2.3732 H 1 <0> 0.0686 67 H27 7.7877 14.1879 -3.0206 H 1 <0> 0.0703 68 H28 7.9325 14.4274 -1.2462 H 1 <0> 0.0703 69 H29 5.1310 17.3114 -2.3163 H 1 <0> 0.1172 70 H30 8.2363 17.2732 -2.5643 H 1 <0> 0.1243 71 H31 6.0229 19.5083 -2.6856 H 1 <0> 0.1153 72 H32 10.2301 20.1131 -3.1107 H 1 <0> 0.0684 73 H33 9.5673 18.5742 -3.7581 H 1 <0> 0.0703 74 H34 9.7121 18.8137 -1.9837 H 1 <0> 0.0704 75 H35 6.9086 21.7132 -3.0555 H 1 <0> 0.1148 76 H36 9.9914 21.6583 -3.2999 H 1 <0> 0.1232 77 H37 10.3379 25.2820 -6.0387 H 1 <0> 0.1047 78 H38 11.4509 25.8594 -3.6850 H 1 <0> 0.0754 79 H39 10.2588 27.0437 -4.3197 H 1 <0> 0.0696 80 H40 9.9477 26.3935 -1.8687 H 1 <0> 0.0665 81 H41 8.5042 26.1539 -2.9106 H 1 <0> 0.0637 82 H42 9.3558 24.6484 -0.2255 H 1 <0> 0.0562 83 H43 8.7986 23.0325 -0.7779 H 1 <0> 0.0587 84 H44 7.7858 24.4844 -1.0828 H 1 <0> 0.0542 85 H45 11.4975 24.3471 -1.4702 H 1 <0> 0.0542 86 H46 11.4725 23.9657 -3.2253 H 1 <0> 0.0621 87 H47 10.9533 22.7294 -2.0301 H 1 <0> 0.0568 88 H48 9.4309 23.5141 -6.8930 H 1 <0> 0.0589 89 H49 7.8960 23.0115 -6.1067 H 1 <0> 0.0629 90 H50 9.4049 22.0843 -5.8059 H 1 <0> 0.0656 91 H51 2.1038 11.9597 -1.3463 H 1 <0> 0.0713 92 H52 1.5858 10.6603 -0.2194 H 1 <0> 0.0694 93 H53 1.4409 10.4208 -1.9937 H 1 <0> 0.0694 94 H54 0.3093 7.5685 -0.6069 H 1 <0> 0.0710 95 H55 -0.2087 6.2691 0.5200 H 1 <0> 0.0695 96 H56 -0.3536 6.0296 -1.2543 H 1 <0> 0.0698 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 45 1 14 5 46 1 15 6 7 1 16 6 47 1 17 6 48 1 18 7 49 1 19 7 50 1 20 8 51 1 21 8 52 1 22 8 53 1 23 9 54 1 24 9 55 1 25 9 56 1 26 10 11 2 27 10 57 1 28 11 12 1 29 11 58 1 30 12 13 2 31 12 41 1 32 13 14 1 33 13 59 1 34 14 15 2 35 14 60 1 36 15 16 1 37 15 61 1 38 16 17 2 39 16 40 1 40 17 18 1 41 17 62 1 42 18 19 2 43 18 63 1 44 19 20 1 45 19 64 1 46 20 21 2 47 20 65 1 48 21 22 1 49 21 23 1 50 22 66 1 51 22 67 1 52 22 68 1 53 23 24 2 54 23 69 1 55 24 25 1 56 24 70 1 57 25 26 2 58 25 71 1 59 26 27 1 60 26 28 1 61 27 72 1 62 27 73 1 63 27 74 1 64 28 29 2 65 28 75 1 66 29 30 1 67 29 76 1 68 30 31 1 69 30 36 1 70 30 32 1 71 32 33 2 72 32 39 1 73 33 34 1 74 33 77 1 75 34 35 1 76 34 78 1 77 34 79 1 78 35 36 1 79 35 80 1 80 35 81 1 81 36 37 1 82 36 38 1 83 37 82 1 84 37 83 1 85 37 84 1 86 38 85 1 87 38 86 1 88 38 87 1 89 39 88 1 90 39 89 1 91 39 90 1 92 40 91 1 93 40 92 1 94 40 93 1 95 41 94 1 96 41 95 1 97 41 96 1 @MOLECULE ZINC08219947 96 97 0 0 0 SMALL USER_CHARGES 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene @ATOM 1 C1 2.4265 2.8117 1.8075 C.3 1 <0> -0.1451 2 C2 1.7498 1.8276 0.8885 C.2 1 <0> -0.1058 3 C3 0.9332 2.2994 -0.0387 C.2 1 <0> -0.0956 4 C4 0.1840 1.4321 -1.0081 C.3 1 <0> -0.0175 5 C5 0.8073 0.0356 -1.0557 C.3 1 <0> -0.1113 6 C6 0.9675 -0.4758 0.3812 C.3 1 <0> -0.1231 7 C7 2.0360 0.3667 1.0809 C.3 1 <0> -0.0826 8 C8 0.2425 2.0613 -2.4015 C.3 1 <0> -0.1391 9 C9 -1.2754 1.3213 -0.5624 C.3 1 <0> -0.1408 10 C10 0.7553 3.7033 -0.1216 C.2 1 <0> -0.0929 11 C11 1.8282 4.5138 -0.3186 C.2 1 <0> -0.1235 12 C12 1.6425 5.8967 -0.4901 C.2 1 <0> -0.0770 13 C13 2.7201 6.7107 -0.6880 C.2 1 <0> -0.1276 14 C14 2.5349 8.0896 -0.8591 C.2 1 <0> -0.1185 15 C15 3.6220 8.9107 -1.0587 C.2 1 <0> -0.1200 16 C16 3.4370 10.2879 -1.2295 C.2 1 <0> -0.0830 17 C17 4.5249 11.1096 -1.4293 C.2 1 <0> -0.1232 18 C18 4.3400 12.4864 -1.6001 C.2 1 <0> -0.1226 19 C19 5.4279 13.3081 -1.7999 C.2 1 <0> -0.1184 20 C20 5.2429 14.6853 -1.9707 C.2 1 <0> -0.1274 21 C21 6.3300 15.5065 -2.1703 C.2 1 <0> -0.0825 22 C22 7.7190 14.9227 -2.2049 C.3 1 <0> -0.1293 23 C23 6.1448 16.8853 -2.3414 C.2 1 <0> -0.1182 24 C24 7.2225 17.6993 -2.5392 C.2 1 <0> -0.1167 25 C25 7.0367 19.0822 -2.7108 C.2 1 <0> -0.1345 26 C26 8.1097 19.8927 -2.9078 C.2 1 <0> -0.0732 27 C27 9.4986 19.3090 -2.9424 C.3 1 <0> -0.1307 28 C28 7.9224 21.2872 -3.0808 C.2 1 <0> -0.1342 29 C29 8.9776 22.0843 -3.2746 C.2 1 <0> -0.1177 30 C30 8.7785 23.5667 -3.4585 C.3 1 <0> -0.0110 31 H1 7.7067 23.8052 -3.3915 H 1 <0> 0.0809 32 C31 9.4971 24.3043 -2.3669 C.2 1 <0> -0.1131 33 C32 10.6281 24.9135 -2.5260 C.2 1 <0> -0.1559 34 C33 11.3738 24.9759 -3.8268 C.3 1 <0> -0.0951 35 C34 10.8548 23.9006 -4.7839 C.3 1 <0> -0.1121 36 C35 9.3238 23.9860 -4.8254 C.3 1 <0> -0.0526 37 C36 8.7852 23.0448 -5.9047 C.3 1 <0> -0.1426 38 C37 8.8969 25.4232 -5.1305 C.3 1 <0> -0.1461 39 C38 8.8623 24.3383 -1.0005 C.3 1 <0> -0.1233 40 C39 2.0481 10.8716 -1.1949 C.3 1 <0> -0.1305 41 C40 0.2536 6.4804 -0.4555 C.3 1 <0> -0.1314 42 H2 2.1177 3.8335 1.5419 H 1 <0> 0.0828 43 H3 3.5177 2.7198 1.7037 H 1 <0> 0.0636 44 H4 2.1380 2.6001 2.8477 H 1 <0> 0.0609 45 H5 0.1504 -0.6399 -1.6233 H 1 <0> 0.0663 46 H6 1.7902 0.0893 -1.5466 H 1 <0> 0.0643 47 H7 0.0089 -0.3826 0.9126 H 1 <0> 0.0676 48 H8 1.2752 -1.5317 0.3624 H 1 <0> 0.0655 49 H9 3.0211 0.1268 0.6542 H 1 <0> 0.0744 50 H10 2.0346 0.1312 2.1554 H 1 <0> 0.0719 51 H11 -0.3060 1.4271 -3.1135 H 1 <0> 0.0561 52 H12 1.2916 2.1483 -2.7207 H 1 <0> 0.0550 53 H13 -0.2159 3.0608 -2.3720 H 1 <0> 0.0573 54 H14 -1.8278 0.6863 -1.2706 H 1 <0> 0.0576 55 H15 -1.7284 2.3234 -0.5380 H 1 <0> 0.0548 56 H16 -1.3192 0.8746 0.4419 H 1 <0> 0.0579 57 H17 -0.2513 4.1367 -0.0265 H 1 <0> 0.1195 58 H18 2.8420 4.0878 -0.3439 H 1 <0> 0.1181 59 H19 3.7339 6.2847 -0.7132 H 1 <0> 0.1162 60 H20 1.5211 8.5157 -0.8339 H 1 <0> 0.1251 61 H21 4.6358 8.4846 -1.0840 H 1 <0> 0.1170 62 H22 5.5387 10.6835 -1.4546 H 1 <0> 0.1171 63 H23 3.3262 12.9125 -1.5748 H 1 <0> 0.1219 64 H24 6.4417 12.8820 -1.8252 H 1 <0> 0.1174 65 H25 4.2291 15.1113 -1.9454 H 1 <0> 0.1164 66 H26 8.4506 15.7267 -2.3732 H 1 <0> 0.0686 67 H27 7.7877 14.1879 -3.0206 H 1 <0> 0.0703 68 H28 7.9325 14.4274 -1.2462 H 1 <0> 0.0703 69 H29 5.1310 17.3114 -2.3163 H 1 <0> 0.1172 70 H30 8.2363 17.2732 -2.5643 H 1 <0> 0.1242 71 H31 6.0229 19.5083 -2.6856 H 1 <0> 0.1153 72 H32 10.2301 20.1131 -3.1107 H 1 <0> 0.0684 73 H33 9.5673 18.5742 -3.7581 H 1 <0> 0.0704 74 H34 9.7121 18.8137 -1.9837 H 1 <0> 0.0702 75 H35 6.9086 21.7132 -3.0555 H 1 <0> 0.1152 76 H36 9.9914 21.6583 -3.2999 H 1 <0> 0.1208 77 H37 11.1002 25.4278 -1.6759 H 1 <0> 0.1045 78 H38 11.2302 25.9658 -4.2846 H 1 <0> 0.0757 79 H39 12.4454 24.8086 -3.6435 H 1 <0> 0.0695 80 H40 11.2683 24.0734 -5.7885 H 1 <0> 0.0654 81 H41 11.1664 22.9087 -4.4247 H 1 <0> 0.0642 82 H42 9.1788 23.3487 -6.8859 H 1 <0> 0.0552 83 H43 7.6864 23.0941 -5.9191 H 1 <0> 0.0549 84 H44 9.1032 22.0149 -5.6850 H 1 <0> 0.0593 85 H45 9.2903 25.7217 -6.1134 H 1 <0> 0.0560 86 H46 9.2948 26.0960 -4.3566 H 1 <0> 0.0625 87 H47 7.7987 25.4851 -5.1408 H 1 <0> 0.0535 88 H48 9.5020 24.9113 -0.3132 H 1 <0> 0.0601 89 H49 8.7472 23.3112 -0.6240 H 1 <0> 0.0649 90 H50 7.8743 24.8173 -1.0670 H 1 <0> 0.0631 91 H51 2.1038 11.9597 -1.3463 H 1 <0> 0.0713 92 H52 1.5858 10.6603 -0.2194 H 1 <0> 0.0694 93 H53 1.4409 10.4208 -1.9937 H 1 <0> 0.0694 94 H54 0.3093 7.5685 -0.6069 H 1 <0> 0.0710 95 H55 -0.2087 6.2691 0.5200 H 1 <0> 0.0694 96 H56 -0.3536 6.0296 -1.2543 H 1 <0> 0.0698 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 45 1 14 5 46 1 15 6 7 1 16 6 47 1 17 6 48 1 18 7 49 1 19 7 50 1 20 8 51 1 21 8 52 1 22 8 53 1 23 9 54 1 24 9 55 1 25 9 56 1 26 10 11 2 27 10 57 1 28 11 12 1 29 11 58 1 30 12 13 2 31 12 41 1 32 13 14 1 33 13 59 1 34 14 15 2 35 14 60 1 36 15 16 1 37 15 61 1 38 16 17 2 39 16 40 1 40 17 18 1 41 17 62 1 42 18 19 2 43 18 63 1 44 19 20 1 45 19 64 1 46 20 21 2 47 20 65 1 48 21 22 1 49 21 23 1 50 22 66 1 51 22 67 1 52 22 68 1 53 23 24 2 54 23 69 1 55 24 25 1 56 24 70 1 57 25 26 2 58 25 71 1 59 26 27 1 60 26 28 1 61 27 72 1 62 27 73 1 63 27 74 1 64 28 29 2 65 28 75 1 66 29 30 1 67 29 76 1 68 30 31 1 69 30 36 1 70 30 32 1 71 32 33 2 72 32 39 1 73 33 34 1 74 33 77 1 75 34 35 1 76 34 78 1 77 34 79 1 78 35 36 1 79 35 80 1 80 35 81 1 81 36 37 1 82 36 38 1 83 37 82 1 84 37 83 1 85 37 84 1 86 38 85 1 87 38 86 1 88 38 87 1 89 39 88 1 90 39 89 1 91 39 90 1 92 40 91 1 93 40 92 1 94 40 93 1 95 41 94 1 96 41 95 1 97 41 96 1 @MOLECULE ZINC01850698 17 16 0 0 0 SMALL USER_CHARGES (E)-hex-2-enoic acid @ATOM 1 C1 3.3916 7.1856 1.1900 C.3 1 <0> -0.1505 2 C2 3.3322 5.6568 1.1823 C.3 1 <0> -0.1214 3 C3 2.4744 5.1856 0.0063 C.3 1 <0> -0.0879 4 C4 2.4160 3.6797 -0.0012 C.2 1 <0> -0.1488 5 C5 1.2386 3.0595 0.0067 C.2 1 <0> -0.1766 6 C6 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4748 7 O1 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6401 8 H1 2.3836 7.5878 1.2913 H 1 <0> 0.0519 9 H2 4.0027 7.5213 2.0278 H 1 <0> 0.0503 10 H3 3.8307 7.5369 0.2562 H 1 <0> 0.0515 11 H4 2.8931 5.3056 2.1161 H 1 <0> 0.0621 12 H5 4.3402 5.2546 1.0810 H 1 <0> 0.0617 13 H6 2.9136 5.5368 -0.9275 H 1 <0> 0.0653 14 H7 1.4664 5.5878 0.1076 H 1 <0> 0.0614 15 H8 3.3296 3.1039 -0.0131 H 1 <0> 0.1152 16 H9 0.3249 3.6353 0.0185 H 1 <0> 0.0995 17 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7686 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 15 1 13 5 6 1 14 5 16 1 15 6 7 2 16 6 17 1 @MOLECULE ZINC01676373 18 18 0 0 0 SMALL USER_CHARGES 3-methoxybenzaldehyde @ATOM 1 C1 -2.2935 -0.3739 0.0109 C.3 1 <0> 0.0255 2 O1 -2.3920 1.0517 0.0191 O.3 1 <0> -0.3158 3 C2 -1.2265 1.7507 0.0174 C.ar 1 <0> 0.1133 4 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1762 5 C4 1.1773 1.7804 0.0004 C.ar 1 <0> -0.0930 6 C5 1.1678 3.1597 0.0070 C.ar 1 <0> -0.0984 7 C6 -0.0487 3.8492 0.0218 C.ar 1 <0> -0.1545 8 C7 -1.2502 3.1343 0.0299 C.ar 1 <0> -0.1027 9 C8 -0.0642 5.3209 0.0294 C.2 1 <0> 0.3840 10 O2 0.9794 5.9382 0.0227 O.2 1 <0> -0.4539 11 H1 -3.2936 -0.8073 0.0133 H 1 <0> 0.1036 12 H2 -1.7600 -0.6961 -0.8834 H 1 <0> 0.0571 13 H3 -1.7516 -0.7058 0.8965 H 1 <0> 0.0571 14 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1334 15 H5 2.1174 1.2489 -0.0111 H 1 <0> 0.1327 16 H6 2.0990 3.7067 0.0003 H 1 <0> 0.1354 17 H7 -2.1935 3.6601 0.0417 H 1 <0> 0.1419 18 H8 -1.0051 5.8509 0.0408 H 1 <0> 0.1106 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 9 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC05131990 24 23 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanoic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0482 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0822 3 H1 0.5164 3.3969 -0.8265 H 1 <0> 0.1092 4 C3 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0478 5 H2 2.9473 3.4821 -1.1035 H 1 <0> 0.1161 6 C4 2.4002 5.2454 0.0067 C.3 1 <0> 0.0726 7 H3 1.8178 5.6365 -0.8276 H 1 <0> 0.0967 8 C5 3.7939 5.8767 -0.0039 C.3 1 <0> 0.0369 9 H4 4.3763 5.4856 0.8303 H 1 <0> 0.1014 10 C6 3.6687 7.3726 0.1286 C.2 1 <0> 0.4392 11 O1 4.0154 8.0906 -0.7793 O.co2 1 <0> -0.6371 12 O2 4.4507 5.5606 -1.2330 O.3 1 <0> -0.5537 13 O3 1.7434 5.5615 1.2358 O.3 1 <0> -0.5080 14 O4 3.3866 3.2277 0.8992 O.3 1 <0> -0.5495 15 O5 0.5456 3.5002 1.2368 O.3 1 <0> -0.5264 16 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5666 17 H5 1.8401 1.2428 0.8812 H 1 <0> 0.0536 18 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.0527 19 H7 3.9873 5.8789 -2.0198 H 1 <0> 0.3695 20 H8 2.2068 5.2431 2.0226 H 1 <0> 0.3587 21 H9 3.0743 3.4096 1.7961 H 1 <0> 0.3666 22 H10 1.0519 3.2558 2.0235 H 1 <0> 0.3616 23 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3750 24 O7 3.1721 7.9075 1.2551 O.co2 1 <0> -0.7467 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 24 1 19 12 19 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC00056710 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3819 0.0096 C.ar 1 <0> -0.1129 2 C2 1.1651 2.0988 0.0022 C.ar 1 <0> -0.1056 3 C3 2.3854 1.4416 -0.0134 C.ar 1 <0> -0.0570 4 C4 2.4197 0.0564 -0.0211 C.ar 1 <0> -0.1166 5 C5 1.2146 -0.6746 -0.0131 C.ar 1 <0> -0.1312 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0545 7 C7 1.6061 -2.0999 -0.0250 C.2 1 <0> 0.5684 8 O1 0.8430 -3.0446 -0.0230 O.2 1 <0> -0.4886 9 N1 2.9491 -2.1754 -0.0390 N.am 1 <0> -0.5315 10 C8 3.5027 -0.9494 -0.0377 C.2 1 <0> 0.5733 11 O2 4.6932 -0.7091 -0.0487 O.2 1 <0> -0.4368 12 C9 3.7088 -3.4280 -0.0532 C.3 1 <0> 0.0663 13 H1 3.0186 -4.2716 -0.0507 H 1 <0> 0.0945 14 C10 4.5773 -3.4834 -1.3116 C.3 1 <0> -0.0871 15 C11 3.6793 -3.5406 -2.5490 C.3 1 <0> -0.1775 16 C12 4.5347 -3.5952 -3.7884 C.2 1 <0> 0.4936 17 O3 5.7500 -3.5890 -3.6911 O.co2 1 <0> -0.6940 18 O4 4.0115 -3.6457 -4.8885 O.co2 1 <0> -0.7196 19 C13 4.5891 -3.4955 1.1681 C.2 1 <0> 0.5020 20 O5 4.5826 -2.5820 1.9755 O.co2 1 <0> -0.6866 21 O6 5.3079 -4.4636 1.3487 O.co2 1 <0> -0.6871 22 H2 -0.9613 1.9053 0.0260 H 1 <0> 0.1327 23 H3 1.1375 3.1784 0.0082 H 1 <0> 0.1333 24 H4 3.3057 2.0069 -0.0199 H 1 <0> 0.1383 25 H5 -0.9244 -0.5590 0.0082 H 1 <0> 0.1360 26 H6 5.2052 -2.5937 -1.3592 H 1 <0> 0.0693 27 H7 5.2080 -4.3718 -1.2790 H 1 <0> 0.0832 28 H8 3.0514 -4.4303 -2.5014 H 1 <0> 0.0534 29 H9 3.0486 -2.6522 -2.5816 H 1 <0> 0.0424 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 12 1 17 10 11 2 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 2 28 16 18 1 29 19 20 2 30 19 21 1 @MOLECULE ZINC02041366 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0939 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5920 3 C2 -1.1918 -0.8473 0.0031 C.3 1 <0> 0.1099 4 C3 -0.7017 -2.3027 -0.0077 C.3 1 <0> 0.1320 5 H1 -1.0510 -2.8147 -0.9043 H 1 <0> 0.1023 6 C4 0.8083 -2.1972 -0.0146 C.2 1 <0> -0.0995 7 C5 1.7585 -3.1481 -0.0248 C.2 1 <0> -0.1391 8 C6 3.1783 -2.7553 -0.0295 C.2 1 <0> 0.3410 9 O1 4.0572 -3.5915 -0.0391 O.2 1 <0> -0.3810 10 C7 3.5057 -1.2920 -0.0227 C.2 1 <0> 0.3697 11 O2 4.6627 -0.9184 -0.0267 O.2 1 <0> -0.4266 12 C8 2.4549 -0.3594 -0.0122 C.2 1 <0> -0.3491 13 C9 1.1471 -0.7671 -0.0135 C.2 1 <0> 0.2694 14 O3 -1.1504 -2.9882 1.1631 O.3 1 <0> -0.5444 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0873 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0719 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0718 18 H5 -1.7814 -0.6586 0.9002 H 1 <0> 0.0974 19 H6 -1.7902 -0.6483 -0.8860 H 1 <0> 0.0956 20 H7 1.4830 -4.1923 -0.0298 H 1 <0> 0.1570 21 H8 2.6820 0.6965 -0.0069 H 1 <0> 0.1413 22 H9 -0.8698 -3.9125 1.2094 H 1 <0> 0.3913 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 13 1 6 2 3 1 7 3 4 1 8 3 18 1 9 3 19 1 10 4 5 1 11 4 6 1 12 4 14 1 13 6 13 1 14 6 7 2 15 7 8 1 16 7 20 1 17 8 9 2 18 8 10 1 19 10 11 2 20 10 12 1 21 12 13 2 22 12 21 1 23 14 22 1 @MOLECULE ZINC00901909 22 22 0 0 0 SMALL USER_CHARGES 3-(2,3-dihydroxyphenyl)propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1120 2 C2 -0.0167 1.3783 0.0096 C.ar 1 <0> -0.1140 3 C3 1.1692 2.0888 0.0021 C.ar 1 <0> -0.0757 4 C4 2.3801 1.4155 -0.0132 C.ar 1 <0> 0.0813 5 C5 2.3990 0.0241 -0.0208 C.ar 1 <0> 0.0760 6 C6 1.2068 -0.6820 -0.0132 C.ar 1 <0> -0.1463 7 O1 3.5850 -0.6413 -0.0353 O.3 1 <0> -0.4908 8 O2 3.5476 2.1129 -0.0202 O.3 1 <0> -0.4839 9 C7 1.1449 3.5956 0.0100 C.3 1 <0> -0.0644 10 C8 1.2489 4.1148 -1.4254 C.3 1 <0> -0.1468 11 C9 1.2246 5.6216 -1.4176 C.2 1 <0> 0.4595 12 O3 1.1334 6.2189 -0.3712 O.co2 1 <0> -0.6385 13 H1 -0.9265 -0.5556 0.0083 H 1 <0> 0.1264 14 H2 -0.9599 1.9043 0.0169 H 1 <0> 0.1295 15 H3 1.2186 -1.7619 -0.0194 H 1 <0> 0.1272 16 H4 3.9197 -0.8293 -0.9228 H 1 <0> 0.3833 17 H5 3.8771 2.3193 -0.9055 H 1 <0> 0.3866 18 H6 0.2119 3.9416 0.4548 H 1 <0> 0.0743 19 H7 1.9862 3.9695 0.5935 H 1 <0> 0.0808 20 H8 2.1819 3.7688 -1.8703 H 1 <0> 0.0592 21 H9 0.4076 3.7409 -2.0089 H 1 <0> 0.0639 22 O4 1.3042 6.3002 -2.5730 O.co2 1 <0> -0.7757 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 16 1 14 8 17 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 22 1 @MOLECULE ZINC06004394 27 27 0 0 0 SMALL USER_CHARGES 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid @ATOM 1 C1 -0.5103 1.9359 0.0354 C.3 1 <0> 0.0290 2 O1 -1.0437 1.9255 1.3610 O.3 1 <0> -0.3116 3 C2 -2.1832 1.2110 1.5624 C.ar 1 <0> 0.1171 4 C3 -2.7708 0.5377 0.5086 C.ar 1 <0> -0.2222 5 C4 -3.9433 -0.1978 0.7170 C.ar 1 <0> 0.0402 6 C5 -4.5161 -0.2484 1.9931 C.ar 1 <0> -0.1210 7 C6 -3.9228 0.4274 3.0421 C.ar 1 <0> 0.1198 8 C7 -2.7532 1.1540 2.8320 C.ar 1 <0> 0.0333 9 O2 -2.1693 1.8128 3.8674 O.3 1 <0> -0.4789 10 O3 -4.4784 0.3785 4.2824 O.3 1 <0> -0.3114 11 C8 -5.6743 -0.3900 4.4277 C.3 1 <0> 0.0265 12 C9 -4.5710 -0.9155 -0.4012 C.2 1 <0> -0.1184 13 C10 -5.9103 -0.8623 -0.5713 C.2 1 <0> -0.1508 14 C11 -6.6843 0.0573 0.1804 C.2 1 <0> 0.4613 15 O4 -6.1339 0.8872 0.8791 O.co2 1 <0> -0.6149 16 H1 -0.2743 0.9163 -0.2694 H 1 <0> 0.0521 17 H2 0.3963 2.5408 0.0132 H 1 <0> 0.0942 18 H3 -1.2459 2.3586 -0.6490 H 1 <0> 0.0534 19 H4 -2.3262 0.5793 -0.4748 H 1 <0> 0.1257 20 H5 -5.4205 -0.8152 2.1576 H 1 <0> 0.1277 21 H6 -2.4824 2.7204 3.9827 H 1 <0> 0.3734 22 H7 -6.0114 -0.3453 5.4633 H 1 <0> 0.0941 23 H8 -6.4482 0.0155 3.7759 H 1 <0> 0.0661 24 H9 -5.4757 -1.4264 4.1547 H 1 <0> 0.0495 25 H10 -3.9618 -1.4856 -1.0870 H 1 <0> 0.1187 26 H11 -6.3912 -1.5203 -1.2799 H 1 <0> 0.1112 27 O5 -8.0316 0.0120 0.1210 O.co2 1 <0> -0.7642 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 21 1 18 10 11 1 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 2 27 14 27 1 @MOLECULE ZINC17993125 16 16 0 0 0 SMALL USER_CHARGES (1R,2S)-cyclohexa-3,5-diene-1,2-diol @ATOM 1 C1 -0.0665 1.7054 2.3864 C.2 1 <0> -0.1369 2 C2 -0.7274 1.5695 1.2419 C.2 1 <0> -0.1232 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1497 4 H1 -0.0363 -0.0130 -0.0384 H 1 <0> 0.0784 5 C4 1.4217 1.6129 -0.0029 C.3 1 <0> 0.1174 6 H2 2.0080 1.1637 -0.8180 H 1 <0> 0.0608 7 C5 2.0797 1.3364 1.3230 C.2 1 <0> -0.2062 8 C6 1.3685 1.3838 2.4443 C.2 1 <0> -0.0979 9 O1 1.4078 3.0219 -0.2410 O.3 1 <0> -0.5758 10 O2 -0.7005 1.5575 -1.1524 O.3 1 <0> -0.5820 11 H3 -0.5919 2.0572 3.2865 H 1 <0> 0.1286 12 H4 -1.7996 1.8106 1.1940 H 1 <0> 0.1273 13 H5 3.1521 1.0947 1.3617 H 1 <0> 0.1219 14 H6 1.8525 1.1830 3.4115 H 1 <0> 0.1244 15 H7 2.3537 3.5818 -0.2840 H 1 <0> 0.4043 16 H8 -0.3253 1.3045 -2.1550 H 1 <0> 0.4091 @BOND 1 1 8 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 2 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC00056656 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0225 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3003 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.1117 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1813 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.1157 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.1270 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1005 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.1000 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.4820 10 C8 2.4615 0.3336 4.2041 C.3 1 <0> 0.1345 11 H1 1.9679 1.3040 4.2565 H 1 <0> 0.1322 12 C9 3.9489 0.5334 3.9061 C.3 1 <0> -0.0421 13 N1 4.5588 1.3360 4.9747 N.4 1 <0> -0.6332 14 O3 2.3129 -0.3446 5.4531 O.3 1 <0> -0.5468 15 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0561 16 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.1098 17 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0590 18 H5 1.1562 1.2150 2.0113 H 1 <0> 0.1374 19 H6 2.3934 -2.3556 3.9883 H 1 <0> 0.1297 20 H7 1.3747 -3.7075 2.2017 H 1 <0> 0.1464 21 H8 0.7108 -2.9569 -0.6197 H 1 <0> 0.3969 22 H9 4.4425 -0.4370 3.8536 H 1 <0> 0.1404 23 H10 4.0622 1.0507 2.9534 H 1 <0> 0.1462 24 H11 4.1019 2.2343 5.0232 H 1 <0> 0.4368 25 H12 4.4539 0.8571 5.8566 H 1 <0> 0.4392 26 H13 2.7288 -1.2172 5.4788 H 1 <0> 0.3902 27 H14 5.5397 1.4678 4.7781 H 1 <0> 0.4398 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 1 19 10 12 1 20 10 14 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 27 1 27 14 26 1 @MOLECULE ZINC00056655 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0224 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3003 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.1118 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1801 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.1157 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.1277 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1004 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.0999 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.4835 10 C8 2.4615 0.3336 4.2041 C.3 1 <0> 0.1347 11 H1 2.6355 1.3472 3.8430 H 1 <0> 0.1309 12 C9 1.5209 0.3762 5.4100 C.3 1 <0> -0.0423 13 N1 2.0749 1.2749 6.4315 N.4 1 <0> -0.6336 14 O3 3.7053 -0.2545 4.5906 O.3 1 <0> -0.5466 15 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0587 16 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.1098 17 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0566 18 H5 1.1562 1.2150 2.0113 H 1 <0> 0.1374 19 H6 2.3934 -2.3556 3.9883 H 1 <0> 0.1294 20 H7 1.3747 -3.7075 2.2017 H 1 <0> 0.1463 21 H8 0.7108 -2.9569 -0.6197 H 1 <0> 0.3985 22 H9 0.5435 0.7421 5.0957 H 1 <0> 0.1465 23 H10 1.4173 -0.6261 5.8256 H 1 <0> 0.1407 24 H11 2.9797 0.9362 6.7225 H 1 <0> 0.4395 25 H12 2.1709 2.2028 6.0469 H 1 <0> 0.4364 26 H13 3.6262 -1.1591 4.9229 H 1 <0> 0.3907 27 H14 1.4546 1.3031 7.2268 H 1 <0> 0.4400 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 1 19 10 12 1 20 10 14 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 27 1 27 14 26 1 @MOLECULE ZINC05758832 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2052 1.4982 0.1222 C.3 1 <0> -0.1547 2 C2 0.0008 -0.0133 0.0018 C.3 1 <0> -0.0848 3 H1 -1.0656 -0.2383 0.0192 H 1 <0> 0.0756 4 C3 0.6894 -0.7160 1.1736 C.3 1 <0> -0.1174 5 C4 0.0031 -0.3176 2.4817 C.3 1 <0> -0.1214 6 C5 0.6918 -1.0203 3.6534 C.3 1 <0> -0.1151 7 C6 0.0055 -0.6219 4.9616 C.3 1 <0> -0.0981 8 C7 -1.4319 -1.1460 4.9636 C.3 1 <0> -0.1494 9 C8 0.7696 -1.2243 6.1424 C.3 1 <0> -0.1490 10 C9 0.6045 -0.5064 -1.3147 C.3 1 <0> -0.0714 11 H2 1.6550 -0.2225 -1.3775 H 1 <0> 0.0681 12 C10 0.4563 -2.0440 -1.4305 C.3 1 <0> -0.1243 13 C11 -0.3345 -2.3103 -2.7404 C.3 1 <0> -0.1011 14 C12 -0.0564 -1.0524 -3.5705 C.3 1 <0> -0.0779 15 H3 0.9532 -1.0842 -3.9801 H 1 <0> 0.0677 16 C13 -0.1693 0.0659 -2.4981 C.3 1 <0> -0.0558 17 C14 0.3845 1.3358 -3.1159 C.3 1 <0> -0.1074 18 C15 -0.5453 1.7164 -4.2785 C.3 1 <0> -0.1182 19 C16 -0.6557 0.5932 -5.3058 C.3 1 <0> -0.0660 20 H4 0.3219 0.4517 -5.7668 H 1 <0> 0.0646 21 C17 -1.0608 -0.7497 -4.6679 C.3 1 <0> -0.0602 22 H5 -2.0643 -0.6727 -4.2496 H 1 <0> 0.0891 23 C18 -0.9950 -1.8443 -5.7388 C.3 1 <0> 0.1459 24 H6 0.0345 -1.9609 -6.0774 H 1 <0> 0.0605 25 C19 -1.8632 -1.4532 -6.8990 C.2 1 <0> -0.1900 26 C20 -2.1368 -0.2162 -7.1939 C.2 1 <0> -0.0891 27 C21 -1.6444 0.9858 -6.3910 C.3 1 <0> -0.0153 28 C22 -0.9979 1.9889 -7.3506 C.3 1 <0> -0.1059 29 C23 -1.9995 2.3622 -8.4453 C.3 1 <0> -0.1521 30 C24 -2.3551 1.1202 -9.2644 C.3 1 <0> 0.1084 31 H7 -1.4443 0.6787 -9.6690 H 1 <0> 0.0495 32 C25 -3.0221 0.0576 -8.3983 C.3 1 <0> -0.0804 33 O1 -3.2229 1.4899 -10.3379 O.3 1 <0> -0.5687 34 C26 -2.8321 1.6835 -5.7252 C.3 1 <0> -0.1492 35 O2 -1.4593 -3.0787 -5.1887 O.3 1 <0> -0.5542 36 C27 -1.6357 0.2673 -2.1111 C.3 1 <0> -0.1503 37 H8 1.2717 1.7178 0.1713 H 1 <0> 0.0510 38 H9 -0.2282 1.9937 -0.7465 H 1 <0> 0.0623 39 H10 -0.2823 1.8598 1.0275 H 1 <0> 0.0526 40 H11 0.6202 -1.7957 1.0411 H 1 <0> 0.0634 41 H12 1.7380 -0.4207 1.2088 H 1 <0> 0.0578 42 H13 0.0723 0.7621 2.6141 H 1 <0> 0.0615 43 H14 -1.0455 -0.6129 2.4465 H 1 <0> 0.0619 44 H15 0.6226 -2.1000 3.5210 H 1 <0> 0.0600 45 H16 1.7404 -0.7250 3.6887 H 1 <0> 0.0594 46 H17 -0.0036 0.4644 5.0509 H 1 <0> 0.0673 47 H18 -1.4227 -2.2323 4.8743 H 1 <0> 0.0532 48 H19 -1.9208 -0.8621 5.8956 H 1 <0> 0.0518 49 H20 -1.9763 -0.7168 4.1224 H 1 <0> 0.0564 50 H21 1.7937 -0.8510 6.1409 H 1 <0> 0.0531 51 H22 0.2808 -0.9405 7.0743 H 1 <0> 0.0533 52 H23 0.7788 -2.3106 6.0530 H 1 <0> 0.0535 53 H24 1.4394 -2.5115 -1.4853 H 1 <0> 0.0580 54 H25 -0.0958 -2.4321 -0.5746 H 1 <0> 0.0648 55 H26 0.0451 -3.1980 -3.2464 H 1 <0> 0.0652 56 H27 -1.4003 -2.4087 -2.5343 H 1 <0> 0.0666 57 H28 0.3978 2.1344 -2.3742 H 1 <0> 0.0689 58 H29 1.3928 1.1580 -3.4896 H 1 <0> 0.0610 59 H30 -1.5373 1.9350 -3.8831 H 1 <0> 0.0760 60 H31 -0.1550 2.6086 -4.7681 H 1 <0> 0.0620 61 H32 -2.2800 -2.2346 -7.5171 H 1 <0> 0.1105 62 H33 -0.7099 2.8848 -6.8005 H 1 <0> 0.0721 63 H34 -0.1139 1.5406 -7.8041 H 1 <0> 0.0635 64 H35 -2.9028 2.7658 -7.9880 H 1 <0> 0.0765 65 H36 -1.5581 3.1140 -9.0996 H 1 <0> 0.0671 66 H37 -3.1832 -0.8666 -8.9533 H 1 <0> 0.0777 67 H38 -3.9797 0.4589 -8.0664 H 1 <0> 0.0783 68 H39 -2.8403 2.1346 -10.9487 H 1 <0> 0.3796 69 H40 -2.4830 2.5710 -5.1975 H 1 <0> 0.0669 70 H41 -3.5558 1.9747 -6.4865 H 1 <0> 0.0580 71 H42 -3.3038 1.0019 -5.0173 H 1 <0> 0.0567 72 H43 -1.4451 -3.8174 -5.8127 H 1 <0> 0.3747 73 H44 -1.7075 1.0469 -1.3526 H 1 <0> 0.0595 74 H45 -2.2065 0.5631 -2.9913 H 1 <0> 0.0595 75 H46 -2.0379 -0.6645 -1.7135 H 1 <0> 0.0564 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 46 1 20 8 47 1 21 8 48 1 22 8 49 1 23 9 50 1 24 9 51 1 25 9 52 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 1 33 13 55 1 34 13 56 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 36 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 59 1 45 18 60 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 25 1 53 23 35 1 54 25 26 2 55 25 61 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 34 1 60 28 29 1 61 28 62 1 62 28 63 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 31 1 67 30 32 1 68 30 33 1 69 32 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC05178945 26 25 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5,6-hexaol @ATOM 1 C1 0.8440 -0.2822 -3.7428 C.3 1 <0> 0.0475 2 C2 0.0531 0.1104 -2.4933 C.3 1 <0> 0.0807 3 H1 -0.9676 -0.2627 -2.5773 H 1 <0> 0.1119 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0507 5 H2 0.6556 -1.5845 -1.3079 H 1 <0> 0.1174 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0506 7 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.1174 8 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0807 9 H4 0.6803 -1.5984 1.2822 H 1 <0> 0.1119 10 C6 0.1008 0.0836 2.4970 C.3 1 <0> 0.0475 11 O1 0.7155 -0.4790 3.6579 O.3 1 <0> -0.5664 12 O2 2.1131 -0.1139 1.1734 O.3 1 <0> -0.5281 13 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5303 14 O4 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5303 15 O5 0.0314 1.5340 -2.3711 O.3 1 <0> -0.5281 16 O6 0.1599 0.1867 -4.9065 O.3 1 <0> -0.5664 17 H5 1.8369 0.1655 -3.6999 H 1 <0> 0.0551 18 H6 0.9365 -1.3673 -3.7882 H 1 <0> 0.0542 19 H7 0.2408 1.1646 2.4994 H 1 <0> 0.0551 20 H8 -0.9650 -0.1447 2.5035 H 1 <0> 0.0542 21 H9 0.3576 -0.1468 4.4926 H 1 <0> 0.3814 22 H10 2.2439 0.8435 1.1345 H 1 <0> 0.3626 23 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3634 24 H12 2.2219 0.8558 -1.1639 H 1 <0> 0.3634 25 H13 0.9076 1.9354 -2.2920 H 1 <0> 0.3626 26 H14 0.6055 -0.0272 -5.7376 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC02389348 15 15 0 0 0 SMALL USER_CHARGES 2-amino-5-chloro-phenol @ATOM 1 C1 1.2281 -2.0652 -0.0203 C.ar 1 <0> -0.0653 2 C2 1.2113 -0.6826 -0.0132 C.ar 1 <0> -0.1765 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2009 4 C4 -1.1941 -0.7188 0.0154 C.ar 1 <0> 0.0348 5 C5 -1.1699 -2.1032 0.0029 C.ar 1 <0> -0.0866 6 C6 0.0406 -2.7743 -0.0118 C.ar 1 <0> -0.0793 7 Cl1 0.0683 -4.5100 -0.0202 Cl 1 <0> -0.0716 8 O1 -2.3827 -0.0580 0.0360 O.3 1 <0> -0.4884 9 N1 -0.0169 1.3961 0.0097 N.pl3 1 <0> -0.8681 10 H1 2.1705 -2.5926 -0.0321 H 1 <0> 0.1363 11 H2 2.1400 -0.1312 -0.0191 H 1 <0> 0.1351 12 H3 -2.0957 -2.6594 0.0095 H 1 <0> 0.1391 13 H4 -2.7391 0.1378 -0.8414 H 1 <0> 0.3838 14 H5 0.8164 1.8925 0.0044 H 1 <0> 0.4017 15 H6 -0.8635 1.8696 0.0163 H 1 <0> 0.4039 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 8 13 1 14 9 14 1 15 9 15 1 @MOLECULE ZINC30725719 76 79 0 0 0 SMALL USER_CHARGES (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol @ATOM 1 C1 1.4181 13.6541 -5.2204 C.3 1 <0> -0.1491 2 C2 1.6835 12.1473 -5.2255 C.3 1 <0> -0.0980 3 C3 3.1874 11.8938 -5.1033 C.3 1 <0> -0.1503 4 C4 0.9591 11.4978 -4.0447 C.3 1 <0> -0.1120 5 C5 1.1210 9.9783 -4.1203 C.3 1 <0> -0.1086 6 C6 0.3967 9.3288 -2.9394 C.3 1 <0> 0.1351 7 H1 0.7012 9.7840 -1.9854 H 1 <0> 0.0513 8 C7 0.6620 7.8220 -2.9446 C.3 1 <0> 0.1298 9 C8 2.1659 7.5686 -2.8223 C.3 1 <0> -0.1971 10 C9 -0.0623 7.1726 -1.7637 C.3 1 <0> -0.1093 11 H2 0.2908 7.6811 -0.8544 H 1 <0> 0.0741 12 C10 -1.5966 7.2803 -1.9477 C.3 1 <0> -0.1462 13 C11 -2.1447 5.8274 -1.9144 C.3 1 <0> -0.1126 14 C12 -1.0660 5.0661 -1.1330 C.3 1 <0> -0.0808 15 H3 -1.2565 5.1512 -0.0530 H 1 <0> 0.0774 16 C13 0.2349 5.6771 -1.7192 C.3 1 <0> -0.0372 17 C14 1.3761 5.2421 -0.8194 C.3 1 <0> -0.1097 18 C15 1.4886 3.7142 -0.9380 C.3 1 <0> -0.1228 19 C16 0.1821 3.0196 -0.5644 C.3 1 <0> -0.0656 20 H4 -0.0147 3.2165 0.4998 H 1 <0> 0.0643 21 C17 -1.0055 3.5675 -1.3678 C.3 1 <0> -0.0773 22 H5 -0.9007 3.3641 -2.4437 H 1 <0> 0.0790 23 C18 -2.2855 2.9137 -0.8357 C.3 1 <0> -0.0872 24 C19 -2.1476 1.4213 -0.9161 C.2 1 <0> -0.1560 25 C20 -0.9985 0.8129 -0.8810 C.2 1 <0> -0.1042 26 C21 0.3194 1.5207 -0.7730 C.3 1 <0> -0.0110 27 C22 1.1358 0.9051 0.3669 C.3 1 <0> -0.1037 28 C23 1.2521 -0.6050 0.1499 C.3 1 <0> -0.1148 29 C24 -0.1381 -1.2412 0.1976 C.3 1 <0> 0.1208 30 H6 -0.6254 -1.0607 1.1671 H 1 <0> 0.0492 31 C25 -0.9851 -0.7045 -0.9602 C.3 1 <0> -0.1154 32 O1 -0.0168 -2.6602 0.0812 O.3 1 <0> -0.6029 33 C26 1.0863 1.3029 -2.0788 C.3 1 <0> -0.1519 34 C27 0.4628 5.1506 -3.1376 C.3 1 <0> -0.2003 35 O2 0.1817 7.2580 -4.1666 O.3 1 <0> -0.6160 36 O3 -1.0079 9.5656 -3.0536 O.3 1 <0> -0.5970 37 H7 0.3368 13.8362 -5.3083 H 1 <0> 0.0542 38 H8 1.9388 14.1210 -6.0695 H 1 <0> 0.0530 39 H9 1.7879 14.0883 -4.2798 H 1 <0> 0.0529 40 H10 1.3138 11.7131 -6.1661 H 1 <0> 0.0685 41 H11 3.3781 10.8105 -5.1070 H 1 <0> 0.0554 42 H12 3.5572 12.3280 -4.1627 H 1 <0> 0.0529 43 H13 3.7081 12.3607 -5.9524 H 1 <0> 0.0524 44 H14 1.3907 11.8661 -3.1023 H 1 <0> 0.0547 45 H15 -0.1097 11.7551 -4.0837 H 1 <0> 0.0685 46 H16 0.6894 9.6100 -5.0627 H 1 <0> 0.0775 47 H17 2.1898 9.7210 -4.0813 H 1 <0> 0.0747 48 H18 2.3567 6.4853 -2.8260 H 1 <0> 0.0730 49 H19 2.5356 8.0028 -1.8816 H 1 <0> 0.0608 50 H20 2.6866 8.0356 -3.6713 H 1 <0> 0.0661 51 H21 -2.0226 7.8811 -1.1306 H 1 <0> 0.0621 52 H22 -1.8174 7.7629 -2.9112 H 1 <0> 0.1087 53 H23 -3.1207 5.8152 -1.4071 H 1 <0> 0.0627 54 H24 -2.2616 5.4559 -2.9432 H 1 <0> 0.0670 55 H25 2.3075 5.7261 -1.1485 H 1 <0> 0.0684 56 H26 1.1573 5.5353 0.2180 H 1 <0> 0.0640 57 H27 1.7393 3.4444 -1.9745 H 1 <0> 0.0773 58 H28 2.2781 3.3512 -0.2635 H 1 <0> 0.0624 59 H29 -2.4429 3.2140 0.2107 H 1 <0> 0.0711 60 H30 -3.1430 3.2384 -1.4433 H 1 <0> 0.0707 61 H31 -3.0759 0.8385 -1.0085 H 1 <0> 0.1042 62 H32 2.1405 1.3528 0.3816 H 1 <0> 0.0734 63 H33 0.6330 1.1011 1.3254 H 1 <0> 0.0639 64 H34 1.7090 -0.8003 -0.8315 H 1 <0> 0.0743 65 H35 1.8803 -1.0417 0.9402 H 1 <0> 0.0692 66 H36 -2.0143 -1.0848 -0.8816 H 1 <0> 0.0679 67 H37 -0.5508 -1.0177 -1.9211 H 1 <0> 0.0793 68 H38 -0.9170 -3.2922 0.0953 H 1 <0> 0.4060 69 H39 1.2032 0.2242 -2.2598 H 1 <0> 0.0576 70 H40 2.0785 1.7718 -2.0038 H 1 <0> 0.0651 71 H41 0.5285 1.7561 -2.9116 H 1 <0> 0.0555 72 H42 0.6765 4.0723 -3.0985 H 1 <0> 0.0743 73 H43 1.3153 5.6771 -3.5916 H 1 <0> 0.0909 74 H44 -0.4395 5.3239 -3.7424 H 1 <0> 0.0895 75 H45 0.2852 6.1788 -4.3524 H 1 <0> 0.4080 76 H46 -1.6958 9.1720 -2.2908 H 1 <0> 0.3982 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 40 1 8 3 41 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 8 1 19 6 36 1 20 8 9 1 21 8 10 1 22 8 35 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 36 76 1 @MOLECULE ZINC01672225 17 17 0 0 0 SMALL USER_CHARGES [5-(hydroxymethyl)-2-furyl]methanol @ATOM 1 C1 1.3606 -0.3952 -0.0131 C.2 1 <0> -0.1868 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1868 3 C3 -0.0162 1.3409 0.0094 C.2 1 <0> -0.0131 4 O1 1.2521 1.7826 -0.0003 O.3 1 <0> -0.1649 5 C4 2.0913 0.7342 -0.0140 C.2 1 <0> -0.0132 6 C5 3.5964 0.8101 -0.0275 C.3 1 <0> 0.1571 7 O2 4.0596 0.8410 -1.3790 O.3 1 <0> -0.5670 8 C6 -1.2504 2.2055 0.0202 C.3 1 <0> 0.1571 9 O3 -1.6339 2.4715 1.3709 O.3 1 <0> -0.5670 10 H1 1.7391 -1.4067 -0.0216 H 1 <0> 0.1532 11 H2 -0.8563 -0.6594 0.0072 H 1 <0> 0.1532 12 H3 3.9192 1.7146 0.4881 H 1 <0> 0.0667 13 H4 4.0088 -0.0631 0.4781 H 1 <0> 0.0833 14 H5 5.0216 0.8900 -1.4639 H 1 <0> 0.3892 15 H6 -1.0399 3.1457 -0.4896 H 1 <0> 0.0667 16 H7 -2.0612 1.6878 -0.4924 H 1 <0> 0.0833 17 H8 -2.4230 3.0241 1.4541 H 1 <0> 0.3892 @BOND 1 1 5 2 2 1 2 1 3 1 10 1 4 2 3 2 5 2 11 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 14 1 14 8 9 1 15 8 15 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC04216332 53 56 0 0 0 SMALL USER_CHARGES 11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde @ATOM 1 C1 0.5367 6.9730 -4.0774 C.3 1 <0> -0.1766 2 C2 1.2682 7.2231 -2.7571 C.3 1 <0> 0.1388 3 C3 2.7937 7.3390 -3.0001 C.3 1 <0> -0.1513 4 C4 3.4475 6.1403 -2.2600 C.3 1 <0> -0.1124 5 C5 2.3055 5.1211 -2.1817 C.3 1 <0> -0.0861 6 H1 2.1466 4.6384 -3.1460 H 1 <0> 0.0806 7 C6 1.0978 6.0287 -1.8240 C.3 1 <0> -0.0480 8 C7 -0.1568 5.1964 -2.0076 C.3 1 <0> -0.1333 9 C8 -0.1052 4.0618 -0.9721 C.3 1 <0> 0.1022 10 H2 -0.1269 4.4928 0.0288 H 1 <0> 0.0722 11 C9 1.1534 3.2157 -1.1297 C.3 1 <0> -0.0533 12 H3 1.1166 2.6822 -2.0795 H 1 <0> 0.0855 13 C10 2.4236 4.0799 -1.0838 C.3 1 <0> -0.0757 14 H4 2.5130 4.5742 -0.1165 H 1 <0> 0.0941 15 C11 3.6514 3.2012 -1.3296 C.3 1 <0> -0.1131 16 C12 3.7893 2.1806 -0.1955 C.3 1 <0> -0.0945 17 C13 2.4880 1.4053 -0.0977 C.2 1 <0> -0.0380 18 C14 2.5328 0.0803 -0.1016 C.2 1 <0> -0.2160 19 C15 1.2995 -0.7158 -0.0287 C.2 1 <0> 0.4138 20 O1 1.3440 -1.9308 0.0052 O.2 1 <0> -0.4332 21 C16 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2949 22 C17 -0.0162 1.3406 0.0094 C.2 1 <0> 0.0154 23 C18 1.2114 2.1856 0.0022 C.3 1 <0> -0.0166 24 C19 1.2459 2.9696 1.3157 C.3 1 <0> -0.1488 25 C20 -1.2574 -0.7616 0.0238 C.2 1 <0> 0.3777 26 O2 -1.2360 -1.9741 0.0170 O.2 1 <0> -0.4356 27 O3 -1.2500 3.2236 -1.1417 O.3 1 <0> -0.5643 28 C21 1.2070 6.4878 -0.3686 C.3 1 <0> -0.1392 29 O4 0.7742 8.4113 -2.1356 O.3 1 <0> -0.5544 30 H5 -0.5250 6.8226 -3.8817 H 1 <0> 0.0654 31 H6 0.6669 7.8335 -4.7336 H 1 <0> 0.0581 32 H7 0.9471 6.0846 -4.5575 H 1 <0> 0.0668 33 H8 3.0080 7.2817 -4.0673 H 1 <0> 0.0699 34 H9 3.1669 8.2792 -2.5939 H 1 <0> 0.0737 35 H10 3.7715 6.4338 -1.2615 H 1 <0> 0.0727 36 H11 4.2824 5.7406 -2.8355 H 1 <0> 0.0693 37 H12 -1.0394 5.8132 -1.8387 H 1 <0> 0.0730 38 H13 -0.1821 4.7804 -3.0148 H 1 <0> 0.0764 39 H14 4.5437 3.8263 -1.3657 H 1 <0> 0.0778 40 H15 3.5375 2.6764 -2.2781 H 1 <0> 0.0688 41 H16 3.9806 2.6985 0.7444 H 1 <0> 0.0861 42 H17 4.6098 1.4967 -0.4125 H 1 <0> 0.0824 43 H18 3.4879 -0.4205 -0.1593 H 1 <0> 0.1385 44 H19 -0.9755 1.8366 0.0166 H 1 <0> 0.1663 45 H20 1.2707 2.2732 2.1539 H 1 <0> 0.0654 46 H21 2.1355 3.5990 1.3398 H 1 <0> 0.0767 47 H22 0.3563 3.5950 1.3890 H 1 <0> 0.0736 48 H23 -2.2020 -0.2383 0.0458 H 1 <0> 0.1067 49 H24 -2.0936 3.6820 -1.0267 H 1 <0> 0.3811 50 H25 2.1317 7.0487 -0.2329 H 1 <0> 0.0597 51 H26 0.3567 7.1242 -0.1236 H 1 <0> 0.0633 52 H27 1.2104 5.6174 0.2876 H 1 <0> 0.0584 53 H28 0.8563 9.2045 -2.6826 H 1 <0> 0.3752 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 13 1 16 5 7 1 17 7 8 1 18 7 28 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 10 1 23 9 11 1 24 9 27 1 25 11 12 1 26 11 23 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 39 1 32 15 40 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 23 1 37 17 18 2 38 18 19 1 39 18 43 1 40 19 20 2 41 19 21 1 42 21 22 2 43 21 25 1 44 22 23 1 45 22 44 1 46 23 24 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 26 2 51 25 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 @MOLECULE ZINC00056626 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0479 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5064 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0440 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> 0.1358 5 H1 1.1585 -2.3700 -0.2898 H 1 <0> 0.1303 6 C4 1.5209 -2.4926 -2.3893 C.ar 1 <0> -0.1136 7 C5 0.9574 -2.5217 -3.6514 C.ar 1 <0> -0.1281 8 C6 1.6968 -2.9657 -4.7318 C.ar 1 <0> -0.1003 9 C7 3.0059 -3.3824 -4.5512 C.ar 1 <0> 0.0994 10 C8 3.5732 -3.3527 -3.2809 C.ar 1 <0> 0.1118 11 C9 2.8281 -2.9020 -2.2030 C.ar 1 <0> -0.1804 12 O1 4.8577 -3.7606 -3.0985 O.3 1 <0> -0.3004 13 C10 5.3740 -3.7026 -1.7673 C.3 1 <0> 0.0224 14 O2 3.7344 -3.8198 -5.6129 O.3 1 <0> -0.4820 15 O3 -0.6262 -2.5016 -1.3223 O.3 1 <0> -0.5460 16 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1238 17 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1238 18 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1289 19 H5 0.4901 -0.3383 0.8195 H 1 <0> 0.4312 20 H6 0.1625 -0.1167 -2.0897 H 1 <0> 0.1383 21 H7 1.7123 -0.1005 -1.2143 H 1 <0> 0.1439 22 H8 -0.0628 -2.1972 -3.7935 H 1 <0> 0.1292 23 H9 1.2539 -2.9881 -5.7166 H 1 <0> 0.1462 24 H10 3.2673 -2.8744 -1.2167 H 1 <0> 0.1374 25 H11 6.4054 -4.0551 -1.7619 H 1 <0> 0.1097 26 H12 5.3397 -2.6739 -1.4088 H 1 <0> 0.0560 27 H13 4.7706 -4.3347 -1.1157 H 1 <0> 0.0591 28 H14 4.2276 -3.1221 -6.0657 H 1 <0> 0.3967 29 H15 -1.0871 -2.2181 -2.1237 H 1 <0> 0.3901 30 H16 -0.9445 -0.3533 0.0092 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 30 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 6 1 13 4 15 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 22 1 18 8 9 ar 19 8 23 1 20 9 10 ar 21 9 14 1 22 10 11 ar 23 10 12 1 24 11 24 1 25 12 13 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 15 29 1 @MOLECULE ZINC02037639 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1104 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2116 3 N1 0.0056 -0.6462 -1.1190 N.2 1 <0> -0.5149 4 C3 0.0091 -2.1038 -1.1802 C.3 1 <0> 0.0401 5 C4 0.8474 -2.7026 -0.0519 C.3 1 <0> -0.1106 6 C5 0.4355 -2.0866 1.2599 C.ar 1 <0> -0.0568 7 C6 0.0243 -0.7504 1.2729 C.ar 1 <0> -0.1066 8 C7 -0.3584 -0.1516 2.4718 C.ar 1 <0> -0.0931 9 C8 -0.3226 -0.8861 3.6434 C.ar 1 <0> 0.0746 10 C9 0.0939 -2.2159 3.6219 C.ar 1 <0> 0.1010 11 C10 0.4637 -2.8118 2.4277 C.ar 1 <0> -0.1291 12 O1 0.1275 -2.9328 4.7753 O.3 1 <0> -0.4860 13 O2 -0.6940 -0.3096 4.8178 O.3 1 <0> -0.4849 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0852 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0836 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0779 17 H4 -1.0150 -2.4674 -1.0960 H 1 <0> 0.0791 18 H5 0.4216 -2.4202 -2.1383 H 1 <0> 0.0982 19 H6 0.6881 -3.7802 -0.0133 H 1 <0> 0.0911 20 H7 1.9022 -2.4973 -0.2345 H 1 <0> 0.0865 21 H8 -0.6805 0.8791 2.4861 H 1 <0> 0.1445 22 H9 0.7859 -3.8426 2.4167 H 1 <0> 0.1389 23 H10 -0.6962 -3.3993 4.9727 H 1 <0> 0.3911 24 H11 -1.6349 -0.4015 5.0209 H 1 <0> 0.3891 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 1 6 2 3 2 7 3 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 8 9 ar 18 8 21 1 19 9 10 ar 20 9 13 1 21 10 11 ar 22 10 12 1 23 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE ZINC00056625 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0479 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5056 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0443 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> 0.1359 5 H1 -0.3122 -2.3849 -1.2073 H 1 <0> 0.1316 6 C4 1.4158 -2.4937 -2.4549 C.ar 1 <0> -0.1142 7 C5 2.7932 -2.6118 -2.4633 C.ar 1 <0> -0.1268 8 C6 3.4450 -3.0572 -3.5981 C.ar 1 <0> -0.1003 9 C7 2.7175 -3.3867 -4.7305 C.ar 1 <0> 0.0993 10 C8 1.3310 -3.2682 -4.7219 C.ar 1 <0> 0.1117 11 C9 0.6836 -2.8258 -3.5795 C.ar 1 <0> -0.1811 12 O1 0.6127 -3.5904 -5.8308 O.3 1 <0> -0.3004 13 C10 -0.8065 -3.4442 -5.7496 C.3 1 <0> 0.0225 14 O2 3.3571 -3.8246 -5.8479 O.3 1 <0> -0.4836 15 O3 1.4016 -2.4810 -0.0573 O.3 1 <0> -0.5470 16 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1239 17 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1239 18 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1289 19 H5 0.4901 -0.3383 0.8195 H 1 <0> 0.4342 20 H6 0.1625 -0.1167 -2.0897 H 1 <0> 0.1442 21 H7 1.7123 -0.1005 -1.2143 H 1 <0> 0.1384 22 H8 3.3614 -2.3553 -1.5813 H 1 <0> 0.1295 23 H9 4.5211 -3.1479 -3.6023 H 1 <0> 0.1461 24 H10 -0.3926 -2.7365 -3.5690 H 1 <0> 0.1372 25 H11 -1.2566 -3.7339 -6.6991 H 1 <0> 0.1097 26 H12 -1.1926 -4.0824 -4.9548 H 1 <0> 0.0586 27 H13 -1.0528 -2.4047 -5.5328 H 1 <0> 0.0563 28 H14 3.4730 -4.7839 -5.8843 H 1 <0> 0.3984 29 H15 2.3198 -2.1835 0.0016 H 1 <0> 0.3897 30 H16 -0.9445 -0.3533 0.0092 H 1 <0> 0.4313 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 30 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 6 1 13 4 15 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 22 1 18 8 9 ar 19 8 23 1 20 9 10 ar 21 9 14 1 22 10 11 ar 23 10 12 1 24 11 24 1 25 12 13 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 15 29 1 @MOLECULE ZINC00897630 29 31 0 0 0 SMALL USER_CHARGES 6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one @ATOM 1 C1 1.4231 3.3395 -0.3959 C.ar 1 <0> -0.0691 2 C2 2.6409 3.9752 -0.3102 C.ar 1 <0> -0.1552 3 C3 3.7321 3.3201 0.2495 C.ar 1 <0> 0.1272 4 C4 3.5989 2.0222 0.7302 C.ar 1 <0> -0.1499 5 C5 2.3844 1.3790 0.6549 C.ar 1 <0> -0.0407 6 C6 1.2815 2.0343 0.0924 C.ar 1 <0> -0.0947 7 C7 -0.0163 1.3535 0.0095 C.2 1 <0> -0.0088 8 C8 -0.0725 0.0366 -0.3159 C.2 1 <0> -0.0451 9 C9 1.0505 -0.7931 -0.7755 C.2 1 <0> 0.4094 10 O1 2.2092 -0.4538 -0.9430 O.2 1 <0> -0.4077 11 C10 0.4614 -2.1277 -0.9884 C.ar 1 <0> -0.2770 12 C11 0.9891 -3.3465 -1.4165 C.ar 1 <0> 0.0088 13 C12 0.1781 -4.4411 -1.5187 C.ar 1 <0> -0.1830 14 C13 -1.1732 -4.3429 -1.1971 C.ar 1 <0> 0.1850 15 C14 -1.7106 -3.1393 -0.7712 C.ar 1 <0> -0.1690 16 C15 -0.8993 -2.0164 -0.6609 C.ar 1 <0> 0.1605 17 O2 -1.1719 -0.7524 -0.2705 O.3 1 <0> -0.2115 18 O3 -1.9709 -5.4361 -1.3023 O.3 1 <0> -0.4902 19 O4 4.9321 3.9498 0.3267 O.3 1 <0> -0.4993 20 H1 0.5772 3.8477 -0.8349 H 1 <0> 0.1338 21 H2 2.7500 4.9833 -0.6820 H 1 <0> 0.1341 22 H3 4.4499 1.5179 1.1636 H 1 <0> 0.1323 23 H4 2.2818 0.3711 1.0292 H 1 <0> 0.1244 24 H5 -0.9268 1.9012 0.2030 H 1 <0> 0.1527 25 H6 2.0369 -3.4245 -1.6664 H 1 <0> 0.1418 26 H7 0.5858 -5.3847 -1.8500 H 1 <0> 0.1452 27 H8 -2.7600 -3.0736 -0.5245 H 1 <0> 0.1477 28 H9 -2.0184 -5.9674 -0.4957 H 1 <0> 0.4034 29 H10 5.4972 3.8154 -0.4464 H 1 <0> 0.3950 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 17 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 25 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 @MOLECULE ZINC00056584 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0949 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1186 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.1002 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0940 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1515 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1210 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0983 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> 0.0902 9 H1 -1.8058 -0.0756 -1.9593 H 1 <0> 0.1504 10 C9 -3.1055 -1.6742 -1.4164 C.ar 1 <0> -0.1223 11 C10 -4.0486 -1.2136 -0.5088 C.ar 1 <0> -0.1063 12 C11 -5.3108 -1.7777 -0.4645 C.ar 1 <0> 0.0982 13 C12 -5.6353 -2.8134 -1.3361 C.ar 1 <0> 0.1143 14 C13 -4.6912 -3.2704 -2.2384 C.ar 1 <0> -0.1186 15 C14 -3.4272 -2.7016 -2.2779 C.ar 1 <0> -0.0788 16 C15 -2.4271 -3.2355 -3.2719 C.3 1 <0> -0.1067 17 C16 -1.2761 -2.2418 -3.4332 C.3 1 <0> -0.0036 18 N1 -0.7695 -1.8912 -2.0978 N.4 1 <0> -0.5057 19 O1 -6.8742 -3.3731 -1.3012 O.3 1 <0> -0.4819 20 O2 -6.2313 -1.3220 0.4269 O.3 1 <0> -0.4810 21 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4868 22 O4 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4853 23 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1383 24 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1441 25 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1328 26 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.1034 27 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.1254 28 H7 -3.7959 -0.4097 0.1667 H 1 <0> 0.1469 29 H8 -4.9402 -4.0739 -2.9158 H 1 <0> 0.1470 30 H9 -2.0359 -4.1886 -2.9160 H 1 <0> 0.1079 31 H10 -2.9164 -3.3827 -4.2348 H 1 <0> 0.1267 32 H11 -0.4783 -2.6979 -4.0194 H 1 <0> 0.1434 33 H12 -1.6356 -1.3439 -3.9357 H 1 <0> 0.1363 34 H13 0.1086 -1.4025 -2.1881 H 1 <0> 0.4340 35 H14 -7.5153 -2.9459 -1.8857 H 1 <0> 0.4013 36 H15 -6.7815 -0.6015 0.0904 H 1 <0> 0.3994 37 H16 3.9367 -0.8389 0.8430 H 1 <0> 0.3991 38 H17 3.8938 2.3101 0.8602 H 1 <0> 0.3997 39 H18 -0.6357 -2.7315 -1.5555 H 1 <0> 0.4283 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 28 1 23 12 13 ar 24 12 20 1 25 13 14 ar 26 13 19 1 27 14 15 ar 28 14 29 1 29 15 16 1 30 16 17 1 31 16 30 1 32 16 31 1 33 17 18 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 39 1 38 19 35 1 39 20 36 1 40 21 37 1 41 22 38 1 @MOLECULE ZINC00056568 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1352 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1202 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1196 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0664 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1195 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1202 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0874 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.0853 9 C9 5.5066 -1.7102 1.3812 C.3 1 <0> -0.1839 10 C10 5.9598 -1.9625 2.7961 C.2 1 <0> 0.4877 11 O1 5.2781 -1.5803 3.7319 O.co2 1 <0> -0.6988 12 O2 7.0082 -2.5487 3.0050 O.co2 1 <0> -0.7090 13 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1162 14 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1178 15 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1206 16 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1206 17 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1178 18 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0667 19 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0668 20 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.0599 21 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0599 22 H10 5.3838 -2.6617 0.8639 H 1 <0> 0.0557 23 H11 6.2527 -1.1082 0.8625 H 1 <0> 0.0557 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 11 2 23 10 12 1 @MOLECULE ZINC00056556 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1868 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1852 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5018 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0456 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0866 7 H1 -4.0222 -0.2330 -0.3742 H 1 <0> 0.1356 8 C6 -4.1873 -0.2533 -2.5220 C.3 1 <0> 0.0290 9 O1 -5.5600 -0.6460 -2.4630 O.3 1 <0> -0.2976 10 C7 -6.3301 -0.3603 -3.5445 C.ar 1 <0> 0.1358 11 C8 -5.7871 0.2702 -4.6286 C.ar 1 <0> -0.2166 12 C9 -6.5629 0.5699 -5.7447 C.ar 1 <0> -0.0839 13 C10 -7.8843 0.2439 -5.7897 C.ar 1 <0> -0.1302 14 C11 -8.4805 -0.4055 -4.6955 C.ar 1 <0> -0.0207 15 C12 -7.6937 -0.7172 -3.5589 C.ar 1 <0> -0.0669 16 C13 -8.2884 -1.3701 -2.4672 C.ar 1 <0> -0.0916 17 C14 -9.6084 -1.6991 -2.5165 C.ar 1 <0> -0.1198 18 C15 -10.3815 -1.3976 -3.6361 C.ar 1 <0> -0.0996 19 C16 -9.8416 -0.7560 -4.7081 C.ar 1 <0> -0.1126 20 O2 -3.4667 -2.0804 -1.1139 O.3 1 <0> -0.5435 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1081 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0803 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0836 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1393 25 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 26 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0831 27 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1083 28 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4333 29 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1475 30 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1398 31 H12 -4.1237 0.8273 -2.6496 H 1 <0> 0.0828 32 H13 -3.7039 -0.7477 -3.3646 H 1 <0> 0.0780 33 H14 -4.7413 0.5399 -4.6191 H 1 <0> 0.1233 34 H15 -6.1098 1.0693 -6.5883 H 1 <0> 0.1282 35 H16 -8.4722 0.4840 -6.6634 H 1 <0> 0.1330 36 H17 -7.7014 -1.6104 -1.5931 H 1 <0> 0.1299 37 H18 -10.0632 -2.2016 -1.6756 H 1 <0> 0.1276 38 H19 -11.4266 -1.6698 -3.6500 H 1 <0> 0.1293 39 H20 -10.4528 -0.5282 -5.5689 H 1 <0> 0.1342 40 H21 -3.0042 -2.5245 -1.8377 H 1 <0> 0.3902 41 H22 -1.8730 -0.1212 0.7986 H 1 <0> 0.4286 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 41 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 16 17 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE ZINC05422107 23 25 0 0 0 SMALL USER_CHARGES phenazin-2-ol @ATOM 1 C1 7.4774 4.4006 2.1839 C.ar 1 <0> -0.1021 2 C2 6.8723 4.1099 3.4076 C.ar 1 <0> -0.0865 3 C3 5.6421 3.5404 3.4778 C.ar 1 <0> -0.0944 4 C4 4.9486 3.2308 2.2883 C.ar 1 <0> 0.1184 5 C5 5.5844 3.5369 1.0015 C.ar 1 <0> 0.0861 6 C6 6.8656 4.1292 1.0029 C.ar 1 <0> -0.0787 7 N1 4.9584 3.2585 -0.1371 N.ar 1 <0> -0.3995 8 C7 3.7534 2.7015 -0.1037 C.ar 1 <0> 0.0766 9 C8 3.0604 2.3933 -1.2955 C.ar 1 <0> -0.0451 10 C9 1.8312 1.8253 -1.2291 C.ar 1 <0> -0.1146 11 C10 1.2218 1.5320 -0.0014 C.ar 1 <0> 0.1952 12 C11 1.8346 1.8094 1.1836 C.ar 1 <0> -0.2173 13 C12 3.1165 2.3950 1.1835 C.ar 1 <0> 0.1467 14 N2 3.7426 2.6733 2.3228 N.ar 1 <0> -0.4293 15 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5027 16 H1 8.4577 4.8537 2.1764 H 1 <0> 0.1372 17 H2 7.3966 4.3439 4.3224 H 1 <0> 0.1373 18 H3 5.1970 3.3252 4.4380 H 1 <0> 0.1423 19 H4 7.3561 4.3651 0.0701 H 1 <0> 0.1424 20 H5 3.5074 2.6094 -2.2546 H 1 <0> 0.1529 21 H6 1.3083 1.5932 -2.1451 H 1 <0> 0.1465 22 H7 1.3427 1.5784 2.1170 H 1 <0> 0.1451 23 H8 -0.5013 0.7272 0.9634 H 1 <0> 0.4435 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 14 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 19 1 13 7 8 ar 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 15 1 22 12 13 ar 23 12 22 1 24 13 14 ar 25 15 23 1 @MOLECULE ZINC03831040 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0322 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.6596 3 S1 -1.6997 -0.6320 0.0149 S.o2 1 <0> 2.6444 4 O1 -1.6588 -2.0860 0.0067 O.2 1 <0> -1.0597 5 O2 -2.3630 -0.1527 1.2176 O.2 1 <0> -1.0604 6 O3 -2.3858 -0.1399 -1.1697 O.3 1 <0> -1.0604 7 S2 1.6831 2.1537 -0.0024 S.3 1 <0> -0.2680 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0940 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0940 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1142 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1142 12 H5 1.5368 3.4906 0.0061 H 1 <0> 0.0796 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 2 10 3 6 1 11 7 12 1 @MOLECULE ZINC02556454 16 15 0 0 0 SMALL USER_CHARGES 3-hydroxypentanedioic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1917 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1452 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1917 4 C4 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4622 5 O1 0.8692 0.2355 2.3589 O.co2 1 <0> -0.6213 6 O2 1.3279 1.5804 -0.0021 O.3 1 <0> -0.5313 7 C5 -0.1210 1.0071 -2.4681 C.2 1 <0> 0.4622 8 O3 0.8240 0.2609 -2.3683 O.co2 1 <0> -0.6212 9 H1 -1.7985 1.2898 -1.1795 H 1 <0> 0.0653 10 H2 -0.6910 2.6801 -1.2722 H 1 <0> 0.0592 11 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0925 12 H4 -0.6662 2.6662 1.3180 H 1 <0> 0.0592 13 H5 -1.7755 1.2768 1.2315 H 1 <0> 0.0653 14 H6 1.3912 2.5454 0.0024 H 1 <0> 0.3425 15 O4 -0.5378 1.2747 3.7094 O.co2 1 <0> -0.7982 16 O5 -0.6083 1.3144 -3.6805 O.co2 1 <0> -0.7984 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 6 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 15 1 13 6 14 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC03831031 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1582 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0863 3 H1 0.4324 -0.3564 -0.9354 H 1 <0> 0.0621 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.1158 5 C4 -2.0306 -0.0396 1.4544 C.3 1 <0> -0.1160 6 C5 -1.1851 -0.5447 2.6253 C.3 1 <0> -0.0723 7 H2 -1.1703 -1.6345 2.6193 H 1 <0> 0.0767 8 C6 0.2436 -0.0145 2.4888 C.3 1 <0> 0.1093 9 H3 0.8459 -0.3743 3.3230 H 1 <0> 0.0550 10 C7 0.8475 -0.5091 1.1729 C.3 1 <0> -0.1494 11 O1 0.2242 1.4144 2.4966 O.3 1 <0> -0.5550 12 C8 -1.7891 -0.0500 3.9411 C.3 1 <0> -0.0892 13 C9 -3.2178 -0.5802 4.0777 C.3 1 <0> -0.1511 14 C10 -0.9436 -0.5551 5.1121 C.3 1 <0> -0.1493 15 H4 0.9989 1.9024 0.1141 H 1 <0> 0.0449 16 H5 -0.4469 1.8885 -0.9240 H 1 <0> 0.0397 17 H6 -0.6228 1.8763 0.8472 H 1 <0> 0.0941 18 H7 -2.0289 -0.1745 -0.6956 H 1 <0> 0.0612 19 H8 -1.4118 -1.6241 0.1325 H 1 <0> 0.0578 20 H9 -2.0454 1.0503 1.4604 H 1 <0> 0.0752 21 H10 -3.0484 -0.4173 1.5517 H 1 <0> 0.0620 22 H11 0.8623 -1.5990 1.1669 H 1 <0> 0.0686 23 H12 1.8654 -0.1314 1.0757 H 1 <0> 0.0630 24 H13 1.0980 1.8200 2.4135 H 1 <0> 0.3731 25 H14 -1.8039 1.0399 3.9471 H 1 <0> 0.0782 26 H15 -3.2030 -1.6701 4.0717 H 1 <0> 0.0520 27 H16 -3.6481 -0.2278 5.0151 H 1 <0> 0.0531 28 H17 -3.8201 -0.2204 3.2435 H 1 <0> 0.0573 29 H18 0.0742 -0.1773 5.0148 H 1 <0> 0.0549 30 H19 -1.3739 -0.2027 6.0495 H 1 <0> 0.0534 31 H20 -0.9289 -1.6449 5.1061 H 1 <0> 0.0512 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE ZINC00056520 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3783 0.0096 C.ar 1 <0> -0.1915 2 C2 1.1753 2.0872 0.0020 C.ar 1 <0> 0.1703 3 C3 2.3852 1.4070 -0.0132 C.ar 1 <0> -0.0674 4 C4 2.4001 0.0244 -0.0207 C.ar 1 <0> -0.0516 5 C5 1.2102 -0.6809 -0.0136 C.ar 1 <0> -0.0757 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0181 7 Cl1 -1.4897 -0.8919 0.0121 Cl 1 <0> -0.0458 8 Cl2 1.2313 -2.4168 -0.0237 Cl 1 <0> -0.0513 9 Cl3 3.8789 2.2916 -0.0232 Cl 1 <0> -0.0335 10 O1 1.1589 3.4465 0.0091 O.3 1 <0> -0.2550 11 C7 -0.1221 4.0797 0.0242 C.3 1 <0> -0.0157 12 C8 0.0572 5.5760 0.0301 C.2 1 <0> 0.5029 13 O2 1.1781 6.0557 0.0220 O.co2 1 <0> -0.6648 14 O3 -0.9186 6.3068 0.0429 O.co2 1 <0> -0.6829 15 H1 -0.9589 1.9059 0.0260 H 1 <0> 0.1570 16 H2 3.3413 -0.5051 -0.0326 H 1 <0> 0.1550 17 H3 -0.6838 3.7845 -0.8620 H 1 <0> 0.0661 18 H4 -0.6672 3.7756 0.9178 H 1 <0> 0.0660 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 11 1 14 11 12 1 15 11 17 1 16 11 18 1 17 12 13 2 18 12 14 1 @MOLECULE ZINC35000846 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3677 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4897 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4193 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2564 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.1032 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5797 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5232 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6475 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4359 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2505 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4382 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.3050 13 H2 0.4111 -2.8789 -0.6151 H 1 <0> 0.1295 14 C7 -0.0166 -3.4999 1.4325 C.3 1 <0> 0.0354 15 H3 -0.8526 -3.4201 2.1274 H 1 <0> 0.0880 16 C8 0.4251 -4.9783 1.2556 C.3 1 <0> 0.0516 17 H4 0.3060 -5.5328 2.1864 H 1 <0> 0.0924 18 C9 -0.5604 -5.4884 0.1823 C.3 1 <0> 0.0852 19 H5 -1.3822 -6.0228 0.6589 H 1 <0> 0.1153 20 O2 -1.0648 -4.3457 -0.5217 O.3 1 <0> -0.3346 21 C10 0.1676 -6.4177 -0.7910 C.3 1 <0> 0.1347 22 O3 -0.7733 -6.9765 -1.7100 O.3 1 <0> -0.7638 23 P1 -0.3549 -8.0026 -2.8780 P.3 1 <0> 2.2919 24 O4 0.7554 -7.3698 -3.7461 O.2 1 <0> -1.1048 25 O5 0.1674 -9.3136 -2.2490 O.3 1 <0> -1.1192 26 O6 -1.6379 -8.3222 -3.7966 O.3 1 <0> -1.0980 27 P2 -1.8357 -8.9909 -5.2477 P.3 1 <0> 2.3460 28 O7 -0.7196 -8.5010 -6.1971 O.2 1 <0> -1.1163 29 O8 -1.7648 -10.5290 -5.1200 O.3 1 <0> -1.1407 30 O9 -3.2706 -8.5674 -5.8427 O.3 1 <0> -1.1051 31 P3 -3.9365 -8.6292 -7.3072 P.3 1 <0> 2.2214 32 O10 -2.8680 -8.2366 -8.3837 O.2 1 <0> -1.1975 33 O11 -4.4497 -10.0828 -7.5867 O.3 1 <0> -1.2118 34 O12 -5.1397 -7.6283 -7.3765 O.3 1 <0> -1.2129 35 O13 1.7741 -5.0538 0.7902 O.3 1 <0> -0.5239 36 O14 1.0772 -2.6813 1.8516 O.3 1 <0> -0.5313 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2136 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2311 39 H8 0.9197 -5.8515 -1.3404 H 1 <0> 0.0666 40 H9 0.6518 -7.2199 -0.2341 H 1 <0> 0.0649 41 H10 2.4211 -4.6655 1.3949 H 1 <0> 0.3742 42 H11 1.3852 -2.8659 2.7494 H 1 <0> 0.3774 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 35 41 1 44 36 42 1 @MOLECULE ZINC00056474 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1537 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0795 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0731 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0826 5 C4 2.1652 -0.0794 -1.2080 C.ar 1 <0> -0.0685 6 C5 2.5498 1.1377 -1.7391 C.ar 1 <0> -0.1081 7 C6 3.8760 1.5258 -1.6968 C.ar 1 <0> -0.1282 8 C7 4.8231 0.6944 -1.1208 C.ar 1 <0> 0.0741 9 C8 4.4359 -0.5305 -0.5858 C.ar 1 <0> 0.0831 10 C9 3.1042 -0.9112 -0.6272 C.ar 1 <0> -0.1290 11 O1 5.3617 -1.3499 -0.0194 O.3 1 <0> -0.4884 12 O2 6.1281 1.0745 -1.0788 O.3 1 <0> -0.4888 13 C10 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0794 14 H2 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0731 15 C11 -2.1494 -0.0402 1.2717 C.3 1 <0> -0.1537 16 C12 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0827 17 C13 -2.8221 -2.5844 -0.1087 C.ar 1 <0> -0.0685 18 C14 -3.5623 -2.8252 1.0339 C.ar 1 <0> -0.1081 19 C15 -4.8557 -3.3030 0.9354 C.ar 1 <0> -0.1282 20 C16 -5.4133 -3.5412 -0.3106 C.ar 1 <0> 0.0741 21 C17 -4.6685 -3.2984 -1.4606 C.ar 1 <0> 0.0831 22 C18 -3.3742 -2.8149 -1.3550 C.ar 1 <0> -0.1289 23 O3 -5.2113 -3.5306 -2.6858 O.3 1 <0> -0.4884 24 O4 -6.6854 -4.0117 -0.4092 O.3 1 <0> -0.4888 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0588 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0549 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0586 28 H6 0.6556 -1.5845 -1.3079 H 1 <0> 0.0790 29 H7 0.2444 -0.0644 -2.1377 H 1 <0> 0.0763 30 H8 1.8126 1.7866 -2.1884 H 1 <0> 0.1296 31 H9 4.1739 2.4768 -2.1131 H 1 <0> 0.1329 32 H10 2.8006 -1.8597 -0.2093 H 1 <0> 0.1321 33 H11 5.4917 -1.2014 0.9273 H 1 <0> 0.3874 34 H12 6.3681 1.5701 -0.2838 H 1 <0> 0.3869 35 H13 -3.1720 -0.4175 1.2794 H 1 <0> 0.0588 36 H14 -1.6223 -0.4013 2.1547 H 1 <0> 0.0549 37 H15 -2.1642 1.0497 1.2777 H 1 <0> 0.0586 38 H16 -0.8263 -2.4142 -0.8449 H 1 <0> 0.0790 39 H17 -0.9645 -2.4259 0.9297 H 1 <0> 0.0763 40 H18 -3.1289 -2.6399 2.0056 H 1 <0> 0.1296 41 H19 -5.4316 -3.4910 1.8295 H 1 <0> 0.1329 42 H20 -2.7953 -2.6221 -2.2461 H 1 <0> 0.1322 43 H21 -5.6728 -2.7688 -3.0623 H 1 <0> 0.3874 44 H22 -7.3582 -3.3189 -0.4598 H 1 <0> 0.3869 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 30 1 15 7 8 ar 16 7 31 1 17 8 9 ar 18 8 12 1 19 9 10 ar 20 9 11 1 21 10 32 1 22 11 33 1 23 12 34 1 24 13 14 1 25 13 15 1 26 13 16 1 27 15 35 1 28 15 36 1 29 15 37 1 30 16 17 1 31 16 38 1 32 16 39 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 40 1 37 19 20 ar 38 19 41 1 39 20 21 ar 40 20 24 1 41 21 22 ar 42 21 23 1 43 22 42 1 44 23 43 1 45 24 44 1 @MOLECULE ZINC00056472 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1531 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0796 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0740 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0824 5 C4 -2.1001 -0.1511 1.3091 C.ar 1 <0> -0.0689 6 C5 -2.0198 -0.9949 2.4013 C.ar 1 <0> -0.1099 7 C6 -2.6297 -0.6485 3.5925 C.ar 1 <0> -0.1273 8 C7 -3.3231 0.5469 3.6939 C.ar 1 <0> 0.0740 9 C8 -3.4036 1.3964 2.5947 C.ar 1 <0> 0.0820 10 C9 -2.7858 1.0454 1.4050 C.ar 1 <0> -0.1267 11 O1 -4.0829 2.5707 2.6892 O.3 1 <0> -0.4883 12 O2 -3.9241 0.8890 4.8649 O.3 1 <0> -0.4888 13 C10 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0796 14 H2 0.1910 -0.1364 -2.1398 H 1 <0> 0.0740 15 C11 2.1536 0.0321 -1.2676 C.3 1 <0> -0.1531 16 C12 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0824 17 C13 1.3339 -2.5145 -2.5613 C.ar 1 <0> -0.0689 18 C14 0.5162 -2.7441 -3.6522 C.ar 1 <0> -0.1099 19 C15 1.0571 -3.1910 -4.8433 C.ar 1 <0> -0.1273 20 C16 2.4216 -3.4095 -4.9459 C.ar 1 <0> 0.0740 21 C17 3.2446 -3.1780 -3.8479 C.ar 1 <0> 0.0820 22 C18 2.6966 -2.7254 -2.6584 C.ar 1 <0> -0.1267 23 O3 4.5844 -3.3909 -3.9436 O.3 1 <0> -0.4884 24 O4 2.9552 -3.8496 -6.1168 O.3 1 <0> -0.4888 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0586 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0549 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0570 28 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0754 29 H7 -1.4207 -1.6194 -0.0826 H 1 <0> 0.0803 30 H8 -1.4796 -1.9269 2.3236 H 1 <0> 0.1296 31 H9 -2.5661 -1.3097 4.4441 H 1 <0> 0.1331 32 H10 -2.8436 1.7047 0.5515 H 1 <0> 0.1323 33 H11 -3.5398 3.3172 2.9769 H 1 <0> 0.3871 34 H12 -3.3584 1.3947 5.4643 H 1 <0> 0.3869 35 H13 2.1388 1.1220 -1.2617 H 1 <0> 0.0587 36 H14 2.6808 -0.3290 -0.3846 H 1 <0> 0.0549 37 H15 2.6638 -0.3194 -2.1644 H 1 <0> 0.0570 38 H16 1.3413 -2.3871 -0.4310 H 1 <0> 0.0754 39 H17 -0.2789 -2.4050 -1.1679 H 1 <0> 0.0803 40 H18 -0.5474 -2.5742 -3.5736 H 1 <0> 0.1296 41 H19 0.4161 -3.3703 -5.6939 H 1 <0> 0.1331 42 H20 3.3337 -2.5414 -1.8059 H 1 <0> 0.1323 43 H21 5.0860 -2.6165 -4.2331 H 1 <0> 0.3871 44 H22 3.2237 -3.1410 -6.7176 H 1 <0> 0.3869 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 30 1 15 7 8 ar 16 7 31 1 17 8 9 ar 18 8 12 1 19 9 10 ar 20 9 11 1 21 10 32 1 22 11 33 1 23 12 34 1 24 13 14 1 25 13 15 1 26 13 16 1 27 15 35 1 28 15 36 1 29 15 37 1 30 16 17 1 31 16 38 1 32 16 39 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 40 1 37 19 20 ar 38 19 41 1 39 20 21 ar 40 20 24 1 41 21 22 ar 42 21 23 1 43 22 42 1 44 23 43 1 45 24 44 1 @MOLECULE ZINC31259460 30 31 0 0 0 SMALL USER_CHARGES 1-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium @ATOM 1 C1 -4.3482 6.0478 3.0381 C.3 1 <0> 0.0048 2 N1 -3.9919 4.6527 2.7682 N.ar 1 <0> -0.3330 3 C2 -4.6956 3.6897 3.3311 C.ar 1 <0> 0.1154 4 C3 -4.3890 2.3623 3.0998 C.ar 1 <0> -0.1201 5 C4 -3.3273 2.0497 2.2642 C.ar 1 <0> 0.0195 6 C5 -2.6112 3.0888 1.6904 C.ar 1 <0> -0.0760 7 C6 -2.9732 4.3926 1.9723 C.ar 1 <0> 0.1129 8 C7 -1.4488 2.8004 0.7756 C.3 1 <0> 0.0915 9 H1 -0.8052 3.6910 0.8264 H 1 <0> 0.0818 10 C8 -1.9481 2.4392 -0.6459 C.3 1 <0> -0.1117 11 C9 -0.7795 1.6068 -1.2216 C.3 1 <0> -0.1317 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0350 13 N2 -0.7264 1.5734 1.2082 N.3 1 <0> -0.5142 14 C11 0.2147 1.8675 2.2971 C.3 1 <0> 0.0058 15 H2 -5.2140 6.0806 3.7158 H 1 <0> 0.1269 16 H3 -4.6027 6.5506 2.0934 H 1 <0> 0.1245 17 H4 -3.4954 6.5598 3.5078 H 1 <0> 0.1240 18 H5 -5.5209 3.9415 3.9806 H 1 <0> 0.2060 19 H6 -4.9690 1.5783 3.5637 H 1 <0> 0.1859 20 H7 -3.0649 1.0212 2.0650 H 1 <0> 0.1818 21 H8 -2.4179 5.2078 1.5325 H 1 <0> 0.2019 22 H9 -2.8820 1.8628 -0.5710 H 1 <0> 0.0811 23 H10 -2.1316 3.3621 -1.2156 H 1 <0> 0.0826 24 H11 -1.1810 0.7814 -1.8278 H 1 <0> 0.0850 25 H12 -0.1465 2.2497 -1.8509 H 1 <0> 0.0783 26 H13 0.0062 -0.0139 -0.0106 H 1 <0> 0.0939 27 H14 1.0176 1.4706 -0.0122 H 1 <0> 0.0584 28 H15 0.7320 0.9433 2.5942 H 1 <0> 0.0847 29 H16 -0.3364 2.2725 3.1587 H 1 <0> 0.0652 30 H17 0.9532 2.6069 1.9538 H 1 <0> 0.0398 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 ar 10 4 19 1 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 8 1 15 7 21 1 16 8 9 1 17 8 13 1 18 8 10 1 19 10 11 1 20 10 22 1 21 10 23 1 22 11 12 1 23 11 24 1 24 11 25 1 25 12 13 1 26 12 26 1 27 12 27 1 28 13 14 1 29 14 28 1 30 14 29 1 31 14 30 1 @MOLECULE ZINC00056460 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0230 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3060 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.1072 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1832 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.0884 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.1315 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1015 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.0786 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.4852 10 C8 2.4615 0.3336 4.2041 C.3 1 <0> 0.1507 11 H1 1.9679 1.3040 4.2565 H 1 <0> 0.1152 12 C9 3.9489 0.5334 3.9061 C.3 1 <0> 0.0493 13 O3 4.5166 1.4095 4.8819 O.3 1 <0> -0.5637 14 O4 2.3129 -0.3446 5.4531 O.3 1 <0> -0.5429 15 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0565 16 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.1041 17 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0579 18 H5 1.1562 1.2150 2.0113 H 1 <0> 0.1358 19 H6 2.3934 -2.3556 3.9883 H 1 <0> 0.1293 20 H7 1.3747 -3.7075 2.2017 H 1 <0> 0.1405 21 H8 0.7108 -2.9569 -0.6197 H 1 <0> 0.3886 22 H9 4.4590 -0.4292 3.9414 H 1 <0> 0.0526 23 H10 4.0652 0.9701 2.9142 H 1 <0> 0.0568 24 H11 5.4597 1.5816 4.7547 H 1 <0> 0.3825 25 H12 2.7288 -1.2172 5.4788 H 1 <0> 0.3737 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 1 19 10 12 1 20 10 14 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 24 1 25 14 25 1 @MOLECULE ZINC00056459 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0229 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3060 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.1072 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1821 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.0885 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.1319 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1016 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.0789 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.4858 10 C8 2.4615 0.3336 4.2041 C.3 1 <0> 0.1509 11 H1 2.6355 1.3472 3.8430 H 1 <0> 0.1146 12 C9 1.5209 0.3762 5.4100 C.3 1 <0> 0.0487 13 O3 2.0598 1.2505 6.4037 O.3 1 <0> -0.5639 14 O4 3.7053 -0.2545 4.5906 O.3 1 <0> -0.5431 15 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0575 16 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.1042 17 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0570 18 H5 1.1562 1.2150 2.0113 H 1 <0> 0.1359 19 H6 2.3934 -2.3556 3.9883 H 1 <0> 0.1289 20 H7 1.3747 -3.7075 2.2017 H 1 <0> 0.1404 21 H8 0.7108 -2.9569 -0.6197 H 1 <0> 0.3893 22 H9 0.5435 0.7421 5.0957 H 1 <0> 0.0573 23 H10 1.4173 -0.6261 5.8256 H 1 <0> 0.0528 24 H11 1.5143 1.3261 7.1986 H 1 <0> 0.3826 25 H12 3.6262 -1.1591 4.9229 H 1 <0> 0.3737 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 1 19 10 12 1 20 10 14 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 24 1 25 14 25 1 @MOLECULE ZINC00404262 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1757 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5153 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5378 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.7393 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1193 6 C4 0.0131 -2.6387 -2.6221 C.3 1 <0> -0.0753 7 C5 0.0335 -4.1455 -2.6304 C.2 1 <0> 0.0625 8 C6 1.1218 -4.9340 -2.5449 C.2 1 <0> 0.0102 9 N2 0.7134 -6.2109 -2.5874 N.pl3 1 <0> -0.4728 10 C7 -0.5866 -6.2436 -2.6960 C.cat 1 <0> 0.3099 11 N3 -1.0510 -4.9757 -2.7203 N.pl3 1 <0> -0.5099 12 H1 -1.9796 -4.7041 -2.7905 H 1 <0> 0.4661 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0997 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0833 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0991 16 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4065 17 H6 0.9196 -2.4904 -0.6735 H 1 <0> 0.0781 18 H7 -0.8601 -2.5146 -0.6566 H 1 <0> 0.0713 19 H8 -0.8866 -2.2847 -3.1255 H 1 <0> 0.1053 20 H9 0.8931 -2.2605 -3.1423 H 1 <0> 0.1216 21 H10 2.1443 -4.5973 -2.4574 H 1 <0> 0.2260 22 H11 -1.1913 -7.1366 -2.7529 H 1 <0> 0.2679 23 H12 1.2930 -6.9876 -2.5446 H 1 <0> 0.4687 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 11 1 16 7 8 2 17 8 9 1 18 8 21 1 19 9 10 2 20 9 23 1 21 10 11 1 22 10 22 1 23 11 12 1 @MOLECULE ZINC12496233 59 59 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 1.9350 -0.2414 0.5865 C.3 1 <0> -0.1923 2 C2 1.4494 1.0665 -0.0864 C.3 1 <0> 0.1042 3 H1 1.8140 1.1261 -1.1118 H 1 <0> 0.0620 4 C3 -0.0890 0.9538 -0.0660 C.3 1 <0> -0.0659 5 H2 -0.5063 1.3743 -0.9810 H 1 <0> 0.0805 6 C4 -0.4187 -0.5465 0.0228 C.3 1 <0> -0.0521 7 H3 -0.9799 -0.7522 0.9343 H 1 <0> 0.0979 8 C5 0.9309 -1.2933 0.0533 C.3 1 <0> 0.1094 9 H4 1.2106 -1.6168 -0.9493 H 1 <0> 0.0620 10 O1 0.8628 -2.4133 0.9382 O.3 1 <0> -0.5582 11 C6 -1.2169 -0.9719 -1.1826 C.2 1 <0> -0.1375 12 C7 -2.4163 -1.4759 -1.0295 C.2 1 <0> -0.1878 13 C8 -3.2144 -1.9013 -2.2349 C.3 1 <0> 0.1364 14 H5 -4.0997 -1.2718 -2.3251 H 1 <0> 0.1066 15 C9 -3.6413 -3.3618 -2.0744 C.3 1 <0> -0.1453 16 C10 -4.5549 -3.7567 -3.2365 C.3 1 <0> -0.1151 17 C11 -4.9818 -5.2171 -3.0760 C.3 1 <0> -0.1178 18 C12 -5.8954 -5.6120 -4.2381 C.3 1 <0> -0.1211 19 C13 -6.3223 -7.0725 -4.0777 C.3 1 <0> 0.0735 20 O2 -7.1755 -7.4413 -5.1630 O.3 1 <0> -0.5771 21 O3 -2.4120 -1.7659 -3.4095 O.3 1 <0> -0.5587 22 C14 -0.6522 1.6872 1.1529 C.3 1 <0> -0.0807 23 C15 -2.1566 1.6008 1.1404 C.2 1 <0> -0.1729 24 C16 -2.7954 1.1472 2.1903 C.2 1 <0> -0.1413 25 C17 -2.0453 0.8729 3.4683 C.3 1 <0> -0.1029 26 C18 -2.7347 1.5932 4.6289 C.3 1 <0> -0.0909 27 C19 -1.9732 1.3147 5.9264 C.3 1 <0> -0.1574 28 C20 -2.6521 2.0242 7.0695 C.2 1 <0> 0.4576 29 O4 -3.6434 2.6848 6.8672 O.co2 1 <0> -0.6423 30 O5 1.8775 2.2042 0.6649 O.3 1 <0> -0.5535 31 H6 1.8729 -0.1635 1.6719 H 1 <0> 0.0901 32 H7 2.9506 -0.4831 0.2729 H 1 <0> 0.0686 33 H8 1.6848 -2.9193 0.9960 H 1 <0> 0.3763 34 H9 -0.8000 -0.8612 -2.1728 H 1 <0> 0.1145 35 H10 -2.8331 -1.5866 -0.0393 H 1 <0> 0.1179 36 H11 -2.7581 -4.0005 -2.0734 H 1 <0> 0.0660 37 H12 -4.1779 -3.4822 -1.1333 H 1 <0> 0.0743 38 H13 -5.4382 -3.1180 -3.2375 H 1 <0> 0.0631 39 H14 -4.0184 -3.6363 -4.1776 H 1 <0> 0.0689 40 H15 -4.0986 -5.8558 -3.0750 H 1 <0> 0.0624 41 H16 -5.5184 -5.3375 -2.1349 H 1 <0> 0.0638 42 H17 -6.7786 -4.9733 -4.2391 H 1 <0> 0.0693 43 H18 -5.3588 -5.4916 -5.1792 H 1 <0> 0.0687 44 H19 -5.4390 -7.7112 -4.0766 H 1 <0> 0.0444 45 H20 -6.8588 -7.1929 -3.1365 H 1 <0> 0.0454 46 H21 -7.4853 -8.3566 -5.1262 H 1 <0> 0.3793 47 H22 -1.6055 -2.2993 -3.3986 H 1 <0> 0.3720 48 H23 -0.2693 1.2261 2.0633 H 1 <0> 0.0803 49 H24 -0.3481 2.7334 1.1200 H 1 <0> 0.0779 50 H25 -2.7082 1.9127 0.2658 H 1 <0> 0.1019 51 H26 -3.8595 0.9698 2.1401 H 1 <0> 0.1043 52 H27 -2.0357 -0.1999 3.6609 H 1 <0> 0.0632 53 H28 -1.0213 1.2342 3.3733 H 1 <0> 0.0718 54 H29 -2.7442 2.6660 4.4363 H 1 <0> 0.0596 55 H30 -3.7586 1.2319 4.7239 H 1 <0> 0.0585 56 H31 -1.9636 0.2419 6.1189 H 1 <0> 0.0613 57 H32 -0.9492 1.6760 5.8314 H 1 <0> 0.0615 58 H33 2.8369 2.3235 0.6857 H 1 <0> 0.3755 59 O6 -2.1557 1.9223 8.3124 O.co2 1 <0> -0.7800 @BOND 1 1 8 1 2 1 2 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 1 15 8 10 1 16 10 33 1 17 11 12 2 18 11 34 1 19 12 13 1 20 12 35 1 21 13 14 1 22 13 15 1 23 13 21 1 24 15 16 1 25 15 36 1 26 15 37 1 27 16 17 1 28 16 38 1 29 16 39 1 30 17 18 1 31 17 40 1 32 17 41 1 33 18 19 1 34 18 42 1 35 18 43 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 46 1 40 21 47 1 41 22 23 1 42 22 48 1 43 22 49 1 44 23 24 2 45 23 50 1 46 24 25 1 47 24 51 1 48 25 26 1 49 25 52 1 50 25 53 1 51 26 27 1 52 26 54 1 53 26 55 1 54 27 28 1 55 27 56 1 56 27 57 1 57 28 29 2 58 28 59 1 59 30 58 1 @MOLECULE ZINC02516853 18 18 0 0 0 SMALL USER_CHARGES 3-hydroxypyrrolidine-2-carboxylic acid @ATOM 1 C1 2.0226 1.2251 -1.3149 C.3 1 <0> -0.1836 2 C2 2.2857 2.5891 -1.9884 C.3 1 <0> -0.0036 3 C3 1.1665 3.1009 0.0076 C.3 1 <0> -0.0213 4 H1 1.9873 3.5426 0.5725 H 1 <0> 0.1496 5 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1039 6 H2 1.8656 1.2219 0.8567 H 1 <0> 0.0988 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5383 8 C5 -0.1578 3.5213 0.5910 C.2 1 <0> 0.4774 9 O2 -1.0669 3.8372 -0.1396 O.co2 1 <0> -0.6117 10 H3 2.9648 0.7201 -1.1019 H 1 <0> 0.1096 11 H4 1.3944 0.6030 -1.9524 H 1 <0> 0.1031 12 H5 2.1705 2.5079 -3.0692 H 1 <0> 0.1327 13 H6 3.2829 2.9520 -1.7394 H 1 <0> 0.1279 14 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3871 15 N1 1.2688 3.4658 -1.4060 N.4 1 <0> -0.4958 16 H8 0.3667 3.3235 -1.8754 H 1 <0> 0.4389 17 H9 1.5519 4.4483 -1.4992 H 1 <0> 0.4292 18 O3 -0.3275 3.5450 1.9223 O.co2 1 <0> -0.7037 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 12 1 6 2 13 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 8 1 11 3 15 1 12 5 6 1 13 5 7 1 14 7 14 1 15 8 9 2 16 8 18 1 17 15 16 1 18 15 17 1 @MOLECULE ZINC03830200 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1546 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1246 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1224 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1160 5 C5 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1473 6 C6 0.0350 1.0590 5.0047 C.3 1 <0> 0.1393 7 H1 1.0808 1.3618 4.9527 H 1 <0> 0.1034 8 C7 -0.5966 1.6446 6.2413 C.2 1 <0> -0.1965 9 C8 -1.0192 0.8552 7.1975 C.2 1 <0> -0.1130 10 C9 -1.6508 1.4407 8.4341 C.3 1 <0> -0.0499 11 H2 -1.6338 2.5298 8.3924 H 1 <0> 0.0915 12 C10 -0.9303 0.9300 9.7076 C.3 1 <0> 0.1094 13 H3 -1.1306 1.5851 10.5554 H 1 <0> 0.0742 14 C11 -1.5796 -0.4601 9.9201 C.3 1 <0> -0.2107 15 C12 -3.0355 -0.2602 9.5377 C.2 1 <0> 0.3757 16 O1 -3.9715 -0.9247 9.9126 O.2 1 <0> -0.4259 17 C13 -3.0962 0.9272 8.5996 C.3 1 <0> -0.1331 18 H4 -3.6673 1.6554 8.9786 H 1 <0> 0.0984 19 C14 -3.6557 0.4937 7.2431 C.3 1 <0> -0.1010 20 C15 -5.1271 0.1047 7.3991 C.3 1 <0> -0.1307 21 C16 -5.6866 -0.3288 6.0426 C.3 1 <0> -0.1154 22 C17 -7.1580 -0.7178 6.1986 C.3 1 <0> -0.1198 23 C18 -7.7175 -1.1513 4.8421 C.3 1 <0> -0.0977 24 C19 -9.1890 -1.5403 4.9980 C.3 1 <0> -0.1585 25 C20 -9.7400 -1.9673 3.6620 C.2 1 <0> 0.4572 26 O2 -9.0288 -1.9610 2.6852 O.co2 1 <0> -0.6428 27 O3 0.4751 0.8051 9.4809 O.3 1 <0> -0.5478 28 O4 -0.0459 -0.3667 5.0580 O.3 1 <0> -0.5581 29 H5 -1.7753 1.2154 -1.2238 H 1 <0> 0.0558 30 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.0521 31 H7 -0.2425 1.2411 -2.1283 H 1 <0> 0.0520 32 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0612 33 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0581 34 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0589 35 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0634 36 H12 0.0259 -0.0175 2.5003 H 1 <0> 0.0685 37 H13 1.0337 1.4497 2.4986 H 1 <0> 0.0586 38 H14 -0.7198 2.6557 3.7711 H 1 <0> 0.0707 39 H15 -1.7276 1.1885 3.7729 H 1 <0> 0.0688 40 H16 -0.7010 2.7151 6.3391 H 1 <0> 0.1128 41 H17 -0.9149 -0.2153 7.0996 H 1 <0> 0.1175 42 H18 -1.4702 -0.7367 10.8748 H 1 <0> 0.0846 43 H19 -1.1143 -1.2028 9.2721 H 1 <0> 0.1136 44 H20 -3.5709 1.3180 6.5350 H 1 <0> 0.0758 45 H21 -3.0907 -0.3621 6.8738 H 1 <0> 0.0675 46 H22 -5.2119 -0.7196 8.1072 H 1 <0> 0.0741 47 H23 -5.6921 0.9605 7.7684 H 1 <0> 0.0604 48 H24 -5.6018 0.4955 5.3344 H 1 <0> 0.0592 49 H25 -5.1216 -1.1846 5.6732 H 1 <0> 0.0592 50 H26 -7.2428 -1.5421 6.9067 H 1 <0> 0.0563 51 H27 -7.7230 0.1380 6.5679 H 1 <0> 0.0555 52 H28 -7.6327 -0.3270 4.1339 H 1 <0> 0.0579 53 H29 -7.1526 -2.0071 4.4727 H 1 <0> 0.0581 54 H30 -9.2737 -2.3646 5.7062 H 1 <0> 0.0613 55 H31 -9.7539 -0.6845 5.3674 H 1 <0> 0.0610 56 H32 0.9707 0.4886 10.2485 H 1 <0> 0.3789 57 H33 -0.9495 -0.7079 5.1057 H 1 <0> 0.3744 58 O5 -11.0209 -2.3545 3.5570 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC01532661 23 23 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 -2.6371 -1.9465 -1.8344 C.3 1 <0> 0.0922 2 C2 -1.5813 -0.8649 -1.5968 C.3 1 <0> 0.0832 3 H1 -1.8301 0.0431 -2.1461 H 1 <0> 0.0880 4 C3 -1.4383 -0.5650 -0.0828 C.3 1 <0> 0.0870 5 H2 -1.5356 -1.4776 0.5053 H 1 <0> 0.0783 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0441 7 H3 0.5095 -0.3827 0.8893 H 1 <0> 0.0689 8 C5 0.6870 -0.5272 -1.2754 C.3 1 <0> 0.2641 9 H4 1.5591 -1.1248 -1.0102 H 1 <0> 0.0866 10 O1 -0.2711 -1.3425 -1.9708 O.3 1 <0> -0.3518 11 O2 1.0832 0.5714 -2.0990 O.3 1 <0> -0.7405 12 P1 2.3598 0.5172 -3.0786 P.3 1 <0> 2.1263 13 O3 3.5623 0.1424 -2.3016 O.2 1 <0> -1.1653 14 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5363 15 O5 -2.3921 0.4134 0.3356 O.3 1 <0> -0.5414 16 O6 -2.7575 -2.1947 -3.2365 O.3 1 <0> -0.5525 17 H5 -2.3380 -2.8638 -1.3274 H 1 <0> 0.0479 18 H6 -3.5965 -1.6103 -1.4412 H 1 <0> 0.0558 19 H7 0.8606 1.8301 0.0037 H 1 <0> 0.3890 20 H8 -2.2848 0.7001 1.2528 H 1 <0> 0.3751 21 H9 -3.4109 -2.8711 -3.4615 H 1 <0> 0.3680 22 O7 2.1044 -0.5757 -4.2329 O.3 1 <0> -1.1897 23 O8 2.5834 1.9637 -3.7492 O.3 1 <0> -1.1772 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 22 1 20 12 23 1 21 14 19 1 22 15 20 1 23 16 21 1 @MOLECULE ZINC00056395 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0303 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3229 3 C2 0.6063 -0.6076 -1.0566 C.ar 1 <0> 0.0538 4 C3 1.1713 0.1584 -2.0596 C.ar 1 <0> -0.1537 5 C4 1.7900 -0.4630 -3.1435 C.ar 1 <0> -0.0563 6 C5 1.8374 -1.8542 -3.2135 C.ar 1 <0> -0.0972 7 C6 1.2722 -2.6159 -2.2113 C.ar 1 <0> -0.1657 8 C7 0.6613 -1.9988 -1.1282 C.ar 1 <0> 0.1951 9 N1 0.0947 -2.7738 -0.1105 N.pl3 1 <0> -0.8734 10 C8 2.3966 0.3557 -4.2214 C.ar 1 <0> -0.0564 11 C9 2.3539 1.7470 -4.1487 C.ar 1 <0> -0.0971 12 C10 2.9187 2.5086 -5.1511 C.ar 1 <0> -0.1657 13 C11 3.5300 1.8916 -6.2340 C.ar 1 <0> 0.1952 14 C12 3.5749 0.5003 -6.3113 C.ar 1 <0> 0.0537 15 C13 3.0153 -0.2656 -5.3053 C.ar 1 <0> -0.1536 16 O2 4.1734 -0.1032 -7.3732 O.3 1 <0> -0.3229 17 C14 4.1824 -1.5321 -7.3869 C.3 1 <0> 0.0303 18 N2 4.1013 2.6666 -7.2489 N.pl3 1 <0> -0.8733 19 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0541 20 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0541 21 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0986 22 H4 1.1332 1.2362 -2.0035 H 1 <0> 0.1309 23 H5 2.3164 -2.3363 -4.0528 H 1 <0> 0.1226 24 H6 1.3095 -3.6938 -2.2672 H 1 <0> 0.1284 25 H7 -0.3362 -2.3431 0.6443 H 1 <0> 0.4030 26 H8 0.1326 -3.7418 -0.1599 H 1 <0> 0.3981 27 H9 1.8782 2.2291 -3.3075 H 1 <0> 0.1226 28 H10 2.8847 3.5865 -5.0934 H 1 <0> 0.1284 29 H11 3.0531 -1.3435 -5.3615 H 1 <0> 0.1309 30 H12 3.1571 -1.9020 -7.3793 H 1 <0> 0.0541 31 H13 4.6889 -1.8836 -8.2858 H 1 <0> 0.0986 32 H14 4.7081 -1.9006 -6.5060 H 1 <0> 0.0541 33 H15 4.0701 3.6347 -7.1958 H 1 <0> 0.3981 34 H16 4.5286 2.2360 -8.0058 H 1 <0> 0.4030 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 23 1 14 7 8 ar 15 7 24 1 16 8 9 1 17 9 25 1 18 9 26 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 27 1 23 12 13 ar 24 12 28 1 25 13 14 ar 26 13 18 1 27 14 15 ar 28 14 16 1 29 15 29 1 30 16 17 1 31 17 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 @MOLECULE ZINC13552124 75 76 0 0 0 SMALL USER_CHARGES (2S)-2,8-dimethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]chroman-6-ol @ATOM 1 C1 -6.1153 2.6860 -1.2436 C.3 1 <0> -0.1054 2 C2 -6.9703 2.3828 -0.0402 C.ar 1 <0> -0.0982 3 C3 -8.3428 2.3241 -0.1699 C.ar 1 <0> -0.1161 4 C4 -9.1305 2.0449 0.9368 C.ar 1 <0> 0.0751 5 C5 -8.5359 1.8241 2.1689 C.ar 1 <0> -0.1168 6 C6 -7.1588 1.8816 2.2998 C.ar 1 <0> -0.1402 7 C7 -6.3725 2.1631 1.1962 C.ar 1 <0> 0.1291 8 O1 -5.0177 2.2387 1.2826 O.3 1 <0> -0.2989 9 C8 -4.3892 1.6637 2.4290 C.3 1 <0> 0.1175 10 C9 -5.1151 2.1673 3.6831 C.3 1 <0> -0.1480 11 C10 -6.5489 1.6321 3.6560 C.3 1 <0> -0.0788 12 C11 -4.4826 0.1382 2.3571 C.3 1 <0> -0.1781 13 C12 -2.9201 2.0881 2.4785 C.3 1 <0> -0.1037 14 C13 -2.2039 1.5947 1.2197 C.3 1 <0> -0.1202 15 C14 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1149 16 C15 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0913 17 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0687 18 C16 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1501 19 C17 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1149 20 C18 2.0937 1.6670 -1.3164 C.3 1 <0> -0.1219 21 C19 3.5290 2.1965 -1.3273 C.3 1 <0> -0.1150 22 C20 4.2060 1.8082 -2.6432 C.3 1 <0> -0.0920 23 H2 4.1399 0.7289 -2.7812 H 1 <0> 0.0676 24 C21 3.5051 2.5147 -3.8053 C.3 1 <0> -0.1502 25 C22 5.6767 2.2281 -2.6036 C.3 1 <0> -0.1152 26 C23 6.3836 1.7299 -3.8657 C.3 1 <0> -0.1225 27 C24 7.8543 2.1498 -3.8260 C.3 1 <0> -0.1155 28 C25 8.5611 1.6516 -5.0882 C.3 1 <0> -0.0984 29 C26 9.9981 2.1766 -5.1089 C.3 1 <0> -0.1490 30 C27 8.5770 0.1217 -5.0937 C.3 1 <0> -0.1496 31 O2 -10.4834 1.9874 0.8131 O.3 1 <0> -0.4976 32 H3 -5.9718 3.7635 -1.3251 H 1 <0> 0.0695 33 H4 -5.1470 2.1978 -1.1336 H 1 <0> 0.0723 34 H5 -6.6088 2.3161 -2.1423 H 1 <0> 0.0651 35 H6 -8.8030 2.4951 -1.1319 H 1 <0> 0.1335 36 H7 -9.1493 1.6059 3.0306 H 1 <0> 0.1290 37 H8 -4.6039 1.8036 4.5744 H 1 <0> 0.0849 38 H9 -5.1298 3.2572 3.6863 H 1 <0> 0.0772 39 H10 -6.5400 0.5610 3.8581 H 1 <0> 0.0812 40 H11 -7.1401 2.1401 4.4178 H 1 <0> 0.0821 41 H12 -4.0103 -0.2966 3.2379 H 1 <0> 0.0721 42 H13 -5.5304 -0.1603 2.3219 H 1 <0> 0.0636 43 H14 -3.9739 -0.2151 1.4602 H 1 <0> 0.0701 44 H15 -2.4462 1.6551 3.3594 H 1 <0> 0.0814 45 H16 -2.8574 3.1751 2.5297 H 1 <0> 0.0722 46 H17 -2.6777 2.0278 0.3388 H 1 <0> 0.0693 47 H18 -2.2665 0.5077 1.1685 H 1 <0> 0.0673 48 H19 -0.2610 1.5861 2.1502 H 1 <0> 0.0602 49 H20 -0.6722 3.1062 1.3204 H 1 <0> 0.0607 50 H21 0.5123 -0.3556 -0.8948 H 1 <0> 0.0551 51 H22 0.5293 -0.3651 0.8851 H 1 <0> 0.0525 52 H23 -1.0205 -0.3814 0.0098 H 1 <0> 0.0545 53 H24 1.4041 3.1411 0.0951 H 1 <0> 0.0598 54 H25 1.9696 1.6236 0.8338 H 1 <0> 0.0599 55 H26 2.1062 0.5812 -1.4119 H 1 <0> 0.0625 56 H27 1.5408 2.0987 -2.1507 H 1 <0> 0.0628 57 H28 3.5165 3.2823 -1.2317 H 1 <0> 0.0600 58 H29 4.0819 1.7648 -0.4930 H 1 <0> 0.0595 59 H30 2.4573 2.2156 -3.8336 H 1 <0> 0.0551 60 H31 3.5712 3.5940 -3.6673 H 1 <0> 0.0526 61 H32 3.9874 2.2380 -4.7428 H 1 <0> 0.0548 62 H33 5.7431 3.3149 -2.5549 H 1 <0> 0.0601 63 H34 6.1546 1.7952 -1.7247 H 1 <0> 0.0597 64 H35 6.3172 0.6430 -3.9144 H 1 <0> 0.0627 65 H36 5.9057 2.1628 -4.7446 H 1 <0> 0.0629 66 H37 7.9206 3.2367 -3.7774 H 1 <0> 0.0601 67 H38 8.3321 1.7169 -2.9472 H 1 <0> 0.0604 68 H39 8.0297 2.0126 -5.9688 H 1 <0> 0.0678 69 H40 10.5295 1.8156 -4.2284 H 1 <0> 0.0536 70 H41 10.5016 1.8217 -6.0081 H 1 <0> 0.0536 71 H42 9.9868 3.2666 -5.1050 H 1 <0> 0.0533 72 H43 9.1084 -0.2393 -4.2132 H 1 <0> 0.0533 73 H44 7.5533 -0.2523 -5.0790 H 1 <0> 0.0563 74 H45 9.0806 -0.2332 -5.9930 H 1 <0> 0.0522 75 H46 -10.9279 2.8339 0.9577 H 1 <0> 0.3876 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 36 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 @MOLECULE ZINC18010484 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0445 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0828 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1049 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0556 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1101 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0533 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1111 8 C5 -2.8394 -2.5916 -0.2362 C.3 1 <0> 0.0803 9 H4 -3.2568 -2.3035 -1.2010 H 1 <0> 0.1178 10 C6 -2.8303 -4.1171 -0.1194 C.3 1 <0> 0.0478 11 O1 -4.1492 -4.6198 -0.3426 O.3 1 <0> -0.5662 12 O2 -3.6373 -2.0383 0.8123 O.3 1 <0> -0.5432 13 O3 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5311 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5431 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5291 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5658 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0628 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0481 19 H7 -2.1517 -4.5344 -0.8633 H 1 <0> 0.0551 20 H8 -2.4964 -4.4031 0.8780 H 1 <0> 0.0558 21 H9 -4.2184 -5.5825 -0.2837 H 1 <0> 0.3817 22 H10 -3.3237 -2.2545 1.7011 H 1 <0> 0.3674 23 H11 -1.2915 -2.2632 1.8905 H 1 <0> 0.3698 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3788 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3691 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC12496246 34 38 0 0 0 SMALL USER_CHARGES dimethylBLAHtetrone @ATOM 1 C1 2.9331 4.3840 -0.0034 C.3 1 <0> -0.0965 2 C2 1.4263 4.4016 0.0121 C.2 1 <0> -0.2451 3 C3 0.7291 3.2003 0.0126 C.2 1 <0> 0.2164 4 C4 -0.6685 3.2395 0.0268 C.ar 1 <0> -0.0928 5 C5 -1.1694 1.8676 0.0172 C.ar 1 <0> -0.1743 6 C6 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1754 7 N1 1.0755 1.8648 0.0018 N.pl3 1 <0> -0.5780 8 H1 1.9883 1.5370 -0.0088 H 1 <0> 0.4333 9 C7 -2.5601 1.7137 0.0343 C.ar 1 <0> 0.0014 10 C8 -3.3427 2.8648 0.0494 C.ar 1 <0> -0.0929 11 C9 -2.8419 4.2367 0.0541 C.ar 1 <0> -0.1743 12 C10 -1.4511 4.3905 0.0415 C.ar 1 <0> 0.0013 13 C11 -0.7357 5.6857 0.0419 C.2 1 <0> 0.3590 14 O1 -1.3332 6.7441 0.0540 O.2 1 <0> -0.3708 15 C12 0.7521 5.6289 0.0262 C.2 1 <0> 0.3639 16 O2 1.3940 6.6682 0.0253 O.2 1 <0> -0.4038 17 C13 -3.9986 5.0284 0.0710 C.2 1 <0> 0.1752 18 N2 -5.0867 4.2394 0.0759 N.pl3 1 <0> -0.5780 19 H2 -5.9995 4.5672 0.0870 H 1 <0> 0.4333 20 C14 -4.7403 2.9040 0.0627 C.2 1 <0> 0.2164 21 C15 -5.4375 1.7026 0.0599 C.2 1 <0> -0.2452 22 C16 -4.7633 0.4754 0.0446 C.2 1 <0> 0.3638 23 O3 -5.4053 -0.5639 0.0426 O.2 1 <0> -0.4039 24 C17 -3.2755 0.4186 0.0314 C.2 1 <0> 0.3590 25 O4 -2.6780 -0.6398 0.0183 O.2 1 <0> -0.3709 26 C18 -6.9443 1.7203 0.0739 C.3 1 <0> -0.0964 27 H3 3.2859 4.3854 -1.0347 H 1 <0> 0.0714 28 H4 3.3121 5.2668 0.5115 H 1 <0> 0.0789 29 H5 3.2912 3.4870 0.5018 H 1 <0> 0.0605 30 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2015 31 H7 -4.0132 6.1083 0.0789 H 1 <0> 0.2014 32 H8 -7.3171 1.7325 -0.9504 H 1 <0> 0.0714 33 H9 -7.3133 0.8307 0.5842 H 1 <0> 0.0789 34 H10 -7.2924 2.6104 0.5978 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 15 1 6 2 3 2 7 3 7 1 8 3 4 1 9 4 12 ar 10 4 5 ar 11 5 6 2 12 5 9 ar 13 6 7 1 14 6 30 1 15 7 8 1 16 9 24 1 17 9 10 ar 18 10 20 1 19 10 11 ar 20 11 12 ar 21 11 17 2 22 12 13 1 23 13 14 2 24 13 15 1 25 15 16 2 26 17 18 1 27 17 31 1 28 18 19 1 29 18 20 1 30 20 21 2 31 21 22 1 32 21 26 1 33 22 23 2 34 22 24 1 35 24 25 2 36 26 32 1 37 26 33 1 38 26 34 1 @MOLECULE ZINC25695629 15 14 0 0 0 SMALL USER_CHARGES propylphosphonic acid @ATOM 1 C1 -1.7202 4.2106 2.7177 C.3 1 <0> -0.1475 2 C2 -1.0041 3.7172 1.4589 C.3 1 <0> -0.1119 3 C3 -0.8730 2.1937 1.5107 C.3 1 <0> -0.7345 4 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.2817 5 O1 -0.7356 2.0960 -1.1881 O.2 1 <0> -1.0911 6 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -1.1233 7 O3 1.4907 2.1630 -0.0006 O.3 1 <0> -0.9381 8 H1 -1.8144 5.3059 2.6804 H 1 <0> 0.0485 9 H2 -1.1396 3.9226 3.6065 H 1 <0> 0.0453 10 H3 -2.7214 3.7580 2.7712 H 1 <0> 0.0489 11 H4 -1.5847 4.0052 0.5701 H 1 <0> 0.0732 12 H5 -0.0029 4.1698 1.4054 H 1 <0> 0.0575 13 H6 -0.2924 1.9057 2.3995 H 1 <0> 0.0652 14 H7 -1.8741 1.7411 1.5642 H 1 <0> 0.0832 15 H8 2.1636 1.9109 -0.8335 H 1 <0> 0.4428 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 6 1 13 4 7 1 14 7 15 1 @MOLECULE ZINC00901930 15 15 0 0 0 SMALL USER_CHARGES 2-(5-oxo-2H-furan-2-yl)acetic acid @ATOM 1 C1 0.0312 1.1498 2.4999 C.2 1 <0> -0.1021 2 C2 -0.7857 0.3746 3.2085 C.2 1 <0> -0.2480 3 C3 -2.0709 0.2546 2.5148 C.2 1 <0> 0.4842 4 O1 -3.0214 -0.3893 2.9137 O.2 1 <0> -0.4779 5 O2 -2.0429 0.9625 1.3701 O.3 1 <0> -0.2913 6 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1003 7 H1 -0.8245 2.6648 1.2426 H 1 <0> 0.1284 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1624 9 C6 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4615 10 O3 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6254 11 H2 1.0448 1.4201 2.7570 H 1 <0> 0.1717 12 H3 -0.5396 -0.0937 4.1500 H 1 <0> 0.1605 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0774 14 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0927 15 O4 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7695 @BOND 1 1 6 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 8 9 1 12 8 13 1 13 8 14 1 14 9 10 2 15 9 15 1 @MOLECULE ZINC00187911 33 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3622 0.0095 C.ar 1 <0> -0.1484 2 C2 1.1695 2.0835 0.0021 C.ar 1 <0> -0.1007 3 C3 2.3856 1.4362 -0.0130 C.ar 1 <0> -0.1312 4 C4 2.4281 0.0458 -0.0209 C.ar 1 <0> 0.0946 5 C5 1.2232 -0.6806 -0.0133 C.ar 1 <0> -0.0981 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0703 7 C7 1.6035 -2.0952 -0.0246 C.2 1 <0> -0.1583 8 C8 2.9450 -2.1409 -0.0376 C.2 1 <0> 0.0543 9 N1 3.4551 -0.8712 -0.0357 N.pl3 1 <0> -0.5963 10 H1 4.3995 -0.6500 -0.0438 H 1 <0> 0.4152 11 C9 0.6663 -3.2754 -0.0215 C.3 1 <0> 0.0295 12 C10 0.2430 -3.5843 -1.4345 C.2 1 <0> -0.1583 13 C11 -0.8688 -3.1491 -2.0481 C.2 1 <0> 0.0543 14 N2 -0.9161 -3.6340 -3.3268 N.pl3 1 <0> -0.5963 15 H2 -1.6248 -3.4554 -3.9646 H 1 <0> 0.4152 16 C12 0.1922 -4.4129 -3.5733 C.ar 1 <0> 0.0946 17 C13 0.9697 -4.4112 -2.4008 C.ar 1 <0> -0.0981 18 C14 2.1701 -5.1229 -2.3600 C.ar 1 <0> -0.0703 19 C15 2.5857 -5.8159 -3.4619 C.ar 1 <0> -0.1484 20 C16 1.8238 -5.8180 -4.6222 C.ar 1 <0> -0.1007 21 C17 0.6323 -5.1289 -4.6818 C.ar 1 <0> -0.1312 22 H3 -0.9613 1.8851 0.0259 H 1 <0> 0.1206 23 H4 1.1386 3.1630 0.0078 H 1 <0> 0.1236 24 H5 3.3028 2.0063 -0.0191 H 1 <0> 0.1181 25 H6 -0.9246 -0.5587 0.0083 H 1 <0> 0.1183 26 H7 3.5344 -3.0458 -0.0485 H 1 <0> 0.1669 27 H8 1.1740 -4.1414 0.4032 H 1 <0> 0.0770 28 H9 -0.2130 -3.0396 0.5779 H 1 <0> 0.0771 29 H10 -1.6156 -2.5111 -1.5990 H 1 <0> 0.1669 30 H11 2.7683 -5.1255 -1.4607 H 1 <0> 0.1183 31 H12 3.5145 -6.3660 -3.4299 H 1 <0> 0.1206 32 H13 2.1657 -6.3702 -5.4852 H 1 <0> 0.1236 33 H14 0.0474 -5.1355 -5.5897 H 1 <0> 0.1181 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 26 1 17 9 10 1 18 11 12 1 19 11 27 1 20 11 28 1 21 12 17 1 22 12 13 2 23 13 14 1 24 13 29 1 25 14 15 1 26 14 16 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 30 1 32 19 20 ar 33 19 31 1 34 20 21 ar 35 20 32 1 36 21 33 1 @MOLECULE ZINC00901929 15 15 0 0 0 SMALL USER_CHARGES 2-(5-oxo-2H-furan-2-yl)acetic acid @ATOM 1 C1 -1.1096 1.8287 0.0167 C.2 1 <0> -0.1020 2 C2 -0.0126 1.0758 0.0080 C.2 1 <0> -0.2481 3 C3 1.1726 1.9375 0.0013 C.2 1 <0> 0.4842 4 O1 2.3220 1.5427 -0.0118 O.2 1 <0> -0.4779 5 O2 0.8001 3.2311 0.0113 O.3 1 <0> -0.2913 6 C4 -0.6546 3.2694 0.0250 C.3 1 <0> 0.1003 7 H1 -1.0084 3.7728 0.9248 H 1 <0> 0.1287 8 C5 -1.1745 3.9902 -1.2204 C.3 1 <0> -0.1627 9 C6 -0.7757 5.4424 -1.1634 C.2 1 <0> 0.4615 10 O3 -0.1408 5.8581 -0.2233 O.co2 1 <0> -0.6254 11 H2 -2.1307 1.4769 0.0191 H 1 <0> 0.1717 12 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1605 13 H4 -0.7467 3.5306 -2.1113 H 1 <0> 0.0774 14 H5 -2.2611 3.9131 -1.2578 H 1 <0> 0.0927 15 O4 -1.1258 6.2740 -2.1572 O.co2 1 <0> -0.7695 @BOND 1 1 6 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 8 9 1 12 8 13 1 13 8 14 1 14 9 10 2 15 9 15 1 @MOLECULE ZINC00158588 13 13 0 0 0 SMALL USER_CHARGES pyridine-3-carbaldehyde @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1853 2 C2 1.1717 1.7906 0.0005 C.ar 1 <0> -0.0186 3 C3 1.1020 3.1914 0.0087 C.ar 1 <0> -0.2482 4 C4 -0.1550 3.8039 0.0241 C.ar 1 <0> 0.1517 5 N1 -1.2526 3.0775 0.0306 N.ar 1 <0> -0.4939 6 C5 -1.2161 1.7582 0.0173 C.ar 1 <0> 0.1300 7 C6 2.3301 4.0023 0.0018 C.2 1 <0> 0.3872 8 O1 3.4146 3.4601 -0.0111 O.2 1 <0> -0.4552 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1432 10 H2 2.1250 1.2832 -0.0117 H 1 <0> 0.1445 11 H3 -0.2258 4.8816 0.0309 H 1 <0> 0.1676 12 H4 -2.1416 1.2017 0.0186 H 1 <0> 0.1628 13 H5 2.2654 5.0803 0.0083 H 1 <0> 0.1143 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 6 12 1 12 7 8 2 13 7 13 1 @MOLECULE ZINC03830986 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1320 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0995 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2535 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2233 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1784 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4661 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.1997 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4789 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4187 10 O1 -2.3090 1.2507 2.1745 O.2 1 <0> -0.7631 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0991 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5602 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4291 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0783 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1231 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0711 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1245 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0486 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0260 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.4064 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2600 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> -0.0043 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> 0.4696 24 F1 1.1078 0.8906 -4.7913 F 1 <0> -0.1661 25 F2 -0.0176 -0.7151 -5.9636 F 1 <0> -0.1582 26 F3 -1.1765 0.8580 -4.7799 F 1 <0> -0.1653 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1011 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1023 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0976 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1917 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2220 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1609 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1565 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1328 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1409 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1396 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1359 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.1314 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.1318 40 H15 0.0466 -2.4996 2.0368 H 1 <0> 0.4524 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 40 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 25 1 42 23 26 1 @MOLECULE ZINC00895470 16 15 0 0 0 SMALL USER_CHARGES 2-formylaminobutanedioic acid @ATOM 1 C1 -2.5257 3.6941 -0.5755 C.3 1 <0> -0.1492 2 C2 -1.2087 3.1986 0.0252 C.3 1 <0> 0.1190 3 H1 -0.3747 3.5765 -0.5662 H 1 <0> 0.0863 4 C3 -1.0849 3.6949 1.4427 C.2 1 <0> 0.4631 5 O1 -0.9899 2.9059 2.3529 O.co2 1 <0> -0.6450 6 N1 -1.1888 1.7338 0.0171 N.am 1 <0> -0.6800 7 C4 -0.0126 1.0758 0.0080 C.2 1 <0> 0.4967 8 O2 1.0294 1.6965 0.0013 O.2 1 <0> -0.5829 9 C5 -2.5936 3.3024 -2.0292 C.2 1 <0> 0.4632 10 O3 -1.6821 2.6899 -2.5330 O.co2 1 <0> -0.6346 11 H2 -3.3615 3.2451 -0.0389 H 1 <0> 0.0588 12 H3 -2.5791 4.7793 -0.4888 H 1 <0> 0.0844 13 H4 -2.0222 1.2374 0.0184 H 1 <0> 0.3877 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1036 15 O4 -1.0803 5.0134 1.6942 O.co2 1 <0> -0.7784 16 O5 -3.6666 3.6341 -2.7642 O.co2 1 <0> -0.7927 @BOND 1 1 2 1 2 1 9 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 15 1 10 6 7 am 11 6 13 1 12 7 8 2 13 7 14 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC02040890 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0708 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.6878 3 P1 -1.3361 -0.8992 0.0100 P.3 1 <0> 2.3725 4 S1 -2.5312 -0.2187 1.2675 S.2 1 <0> -1.2566 5 O2 -2.0146 -0.8632 -1.4496 O.3 1 <0> -0.7155 6 C2 -3.3564 -1.2890 -1.6949 C.3 1 <0> 0.0575 7 O3 -0.9633 -2.4184 0.3911 O.3 1 <0> -0.5991 8 C3 -2.0340 -3.1796 0.7391 C.ar 1 <0> 0.1060 9 C4 -2.4416 -3.2412 2.0637 C.ar 1 <0> -0.0715 10 C5 -3.5306 -4.0154 2.4148 C.ar 1 <0> -0.0296 11 C6 -4.2140 -4.7285 1.4473 C.ar 1 <0> -0.0328 12 C7 -3.8094 -4.6692 0.1265 C.ar 1 <0> -0.0394 13 C8 -2.7246 -3.8919 -0.2306 C.ar 1 <0> -0.1451 14 N1 -5.3803 -5.5572 1.8262 N.pl3 1 <0> 0.0292 15 O4 -5.7347 -5.6101 2.9808 O.2 1 <0> -0.1416 16 O5 -5.9787 -6.1811 0.9810 O.3 1 <0> -0.1468 17 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1200 18 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0690 19 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0898 20 H4 -3.5873 -1.1710 -2.7536 H 1 <0> 0.1200 21 H5 -3.4620 -2.3370 -1.4146 H 1 <0> 0.0652 22 H6 -4.0435 -0.6838 -1.1035 H 1 <0> 0.0904 23 H7 -1.9079 -2.6847 2.8199 H 1 <0> 0.1689 24 H8 -3.8481 -4.0639 3.4459 H 1 <0> 0.1721 25 H9 -4.3447 -5.2274 -0.6274 H 1 <0> 0.1714 26 H10 -2.4117 -3.8424 -1.2631 H 1 <0> 0.1631 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 4 2 7 3 5 1 8 3 7 1 9 5 6 1 10 6 20 1 11 6 21 1 12 6 22 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 24 1 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 25 1 24 13 26 1 25 14 15 2 26 14 16 1 @MOLECULE ZINC04974454 31 32 0 0 0 SMALL USER_CHARGES 1-pyrrolidin-2-ylcarbonylpyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.8223 1.6286 -1.1920 C.3 1 <0> -0.1432 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1337 3 C3 -0.8009 1.6167 1.2317 C.3 1 <0> 0.0113 4 H1 -0.5403 2.6552 1.4361 H 1 <0> 0.1574 5 C4 -2.2314 1.9037 -0.6350 C.3 1 <0> -0.0050 6 C5 -0.5477 0.7552 2.4420 C.2 1 <0> 0.5219 7 O1 -1.3599 -0.0837 2.7698 O.2 1 <0> -0.5161 8 N1 0.5813 0.9170 3.1601 N.am 1 <0> -0.5687 9 C6 1.6478 1.8943 2.8757 C.3 1 <0> 0.0891 10 C7 2.3503 2.1221 4.2374 C.3 1 <0> -0.1351 11 C8 2.3074 0.6981 4.8521 C.3 1 <0> -0.1074 12 C9 0.9503 0.1524 4.3604 C.3 1 <0> 0.0887 13 H2 0.1929 0.2866 5.1327 H 1 <0> 0.0847 14 C10 1.0827 -1.3089 4.0166 C.2 1 <0> 0.4624 15 O2 0.8897 -1.6829 2.8841 O.co2 1 <0> -0.6258 16 H3 -0.3756 2.5508 -1.5636 H 1 <0> 0.1039 17 H4 -0.8682 0.8829 -1.9857 H 1 <0> 0.1068 18 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1107 19 H6 1.0019 1.4840 0.0005 H 1 <0> 0.1194 20 H7 -2.4649 2.9648 -0.7234 H 1 <0> 0.1315 21 H8 -2.9681 1.3148 -1.1814 H 1 <0> 0.1369 22 H9 2.3513 1.4875 2.1492 H 1 <0> 0.0780 23 H10 1.2197 2.8265 2.5072 H 1 <0> 0.0723 24 H11 3.3783 2.4556 4.0957 H 1 <0> 0.0886 25 H12 1.7928 2.8295 4.8512 H 1 <0> 0.0773 26 H13 3.1306 0.0907 4.4759 H 1 <0> 0.0811 27 H14 2.3323 0.7471 5.9407 H 1 <0> 0.0881 28 N2 -2.2000 1.5144 0.7760 N.4 1 <0> -0.5029 29 H15 -2.7953 2.1439 1.3270 H 1 <0> 0.4347 30 H16 -2.5334 0.5490 0.8811 H 1 <0> 0.4434 31 O3 1.4149 -2.1948 4.9687 O.co2 1 <0> -0.7502 @BOND 1 1 5 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 6 1 10 3 28 1 11 5 20 1 12 5 21 1 13 5 28 1 14 6 7 2 15 6 8 am 16 8 12 1 17 8 9 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 31 1 31 28 29 1 32 28 30 1 @MOLECULE ZINC04974455 31 32 0 0 0 SMALL USER_CHARGES 1-pyrrolidin-2-ylcarbonylpyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.8008 1.6177 -1.2067 C.3 1 <0> -0.1455 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1364 3 C3 -0.7780 1.6049 1.2442 C.3 1 <0> 0.0110 4 H1 -1.4779 0.8500 1.6026 H 1 <0> 0.1575 5 C4 -1.9784 2.4133 -0.6038 C.3 1 <0> -0.0035 6 C5 0.1866 1.9897 2.3362 C.2 1 <0> 0.5222 7 O1 0.4781 3.1548 2.5050 O.2 1 <0> -0.5153 8 N1 0.7253 1.0391 3.1252 N.am 1 <0> -0.5693 9 C6 0.4550 -0.4073 3.0349 C.3 1 <0> 0.0874 10 C7 1.7031 -1.0817 3.6624 C.3 1 <0> -0.1341 11 C8 2.0334 -0.1034 4.8205 C.3 1 <0> -0.1077 12 C9 1.6752 1.2735 4.2227 C.3 1 <0> 0.0890 13 H2 2.5728 1.7584 3.8389 H 1 <0> 0.0849 14 C10 1.0361 2.1397 5.2774 C.2 1 <0> 0.4630 15 O2 -0.0994 2.5270 5.1344 O.co2 1 <0> -0.6290 16 H3 -0.1711 2.2719 -1.8096 H 1 <0> 0.1008 17 H4 -1.1714 0.7888 -1.8100 H 1 <0> 0.1119 18 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1159 19 H6 1.0044 1.4776 0.0004 H 1 <0> 0.1029 20 H7 -2.1843 3.3003 -1.2029 H 1 <0> 0.1415 21 H8 -2.8665 1.7850 -0.5357 H 1 <0> 0.1335 22 H9 -0.4413 -0.6618 3.6006 H 1 <0> 0.0776 23 H10 0.3452 -0.7084 1.9930 H 1 <0> 0.0735 24 H11 2.5246 -1.1326 2.9478 H 1 <0> 0.0780 25 H12 1.4586 -2.0724 4.0456 H 1 <0> 0.0882 26 H13 3.0924 -0.1499 5.0745 H 1 <0> 0.0882 27 H14 1.4166 -0.3170 5.6935 H 1 <0> 0.0809 28 N2 -1.5074 2.7697 0.7356 N.4 1 <0> -0.4999 29 H15 -0.8848 3.5847 0.6874 H 1 <0> 0.4415 30 H16 -2.3044 2.9835 1.3466 H 1 <0> 0.4403 31 O3 1.7284 2.4808 6.3756 O.co2 1 <0> -0.7490 @BOND 1 1 5 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 6 1 10 3 28 1 11 5 20 1 12 5 21 1 13 5 28 1 14 6 7 2 15 6 8 am 16 8 12 1 17 8 9 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 31 1 31 28 29 1 32 28 30 1 @MOLECULE ZINC04974456 31 32 0 0 0 SMALL USER_CHARGES 1-pyrrolidin-2-ylcarbonylpyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.6972 -3.7895 1.7980 C.3 1 <0> -0.1447 2 C2 -0.5659 -2.8024 1.4296 C.3 1 <0> -0.1330 3 C3 -0.9134 -2.3020 0.0153 C.3 1 <0> 0.0081 4 H1 -0.1232 -2.5808 -0.6818 H 1 <0> 0.1563 5 C4 -2.2578 -4.2058 0.4149 C.3 1 <0> -0.0031 6 C5 -1.0820 -0.8045 0.0276 C.2 1 <0> 0.5198 7 O1 -2.1931 -0.3196 0.0606 O.2 1 <0> -0.5150 8 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5691 9 C6 1.4042 -0.4576 -0.0396 C.3 1 <0> 0.0873 10 C7 2.2190 0.7176 0.5559 C.3 1 <0> -0.1343 11 C8 1.4494 1.9442 -0.0013 C.3 1 <0> -0.1076 12 C9 -0.0179 1.4660 0.0101 C.3 1 <0> 0.0887 13 H2 -0.5178 1.8250 0.9097 H 1 <0> 0.0848 14 C10 -0.7326 1.9756 -1.2149 C.2 1 <0> 0.4633 15 O2 -1.1835 1.1953 -2.0196 O.co2 1 <0> -0.6291 16 H3 -1.2975 -4.6539 2.3282 H 1 <0> 0.1175 17 H4 -2.4646 -3.2926 2.3915 H 1 <0> 0.0998 18 H5 0.3962 -3.3147 1.4239 H 1 <0> 0.1117 19 H6 -0.5457 -1.9687 2.1316 H 1 <0> 0.1059 20 H7 -1.6354 -4.9790 -0.0356 H 1 <0> 0.1344 21 H8 -3.2889 -4.5476 0.5047 H 1 <0> 0.1415 22 H9 1.5313 -1.3536 0.5679 H 1 <0> 0.0742 23 H10 1.7106 -0.6489 -1.0680 H 1 <0> 0.0776 24 H11 2.1903 0.7004 1.6454 H 1 <0> 0.0777 25 H12 3.2470 0.7033 0.1940 H 1 <0> 0.0887 26 H13 1.7724 2.1733 -1.0168 H 1 <0> 0.0809 27 H14 1.5783 2.8087 0.6498 H 1 <0> 0.0883 28 N2 -2.1681 -2.9576 -0.3568 N.4 1 <0> -0.5020 29 H15 -2.1707 -3.1658 -1.3622 H 1 <0> 0.4387 30 H16 -2.9630 -2.3479 -0.1315 H 1 <0> 0.4414 31 O3 -0.8683 3.2964 -1.4119 O.co2 1 <0> -0.7488 @BOND 1 1 5 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 6 1 10 3 28 1 11 5 20 1 12 5 21 1 13 5 28 1 14 6 7 2 15 6 8 am 16 8 12 1 17 8 9 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 31 1 31 28 29 1 32 28 30 1 @MOLECULE ZINC03830985 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9448 0.9798 -1.2095 C.3 1 <0> 0.0911 2 C2 -0.5523 -0.4570 -0.8594 C.3 1 <0> 0.1136 3 H1 -0.0149 -0.4662 0.0889 H 1 <0> 0.1326 4 C3 -1.8138 -1.3160 -0.7397 C.3 1 <0> 0.0809 5 H2 -2.4344 -0.9405 0.0739 H 1 <0> 0.0757 6 C4 -1.4098 -2.7647 -0.4486 C.3 1 <0> 0.0926 7 H3 -2.3004 -3.3923 -0.4176 H 1 <0> 0.0564 8 C5 -0.4755 -3.2555 -1.5588 C.3 1 <0> 0.0600 9 H4 -1.0074 -3.2532 -2.5101 H 1 <0> 0.0828 10 C6 0.7343 -2.3215 -1.6468 C.3 1 <0> 0.2149 11 H5 1.3816 -2.6410 -2.4635 H 1 <0> 0.0840 12 O1 0.2870 -0.9858 -1.8880 O.3 1 <0> -0.3631 13 O2 1.4612 -2.3659 -0.4173 O.3 1 <0> -0.3065 14 C7 2.7829 -1.8295 -0.5038 C.3 1 <0> 0.0717 15 H6 2.9910 -1.5378 -1.5332 H 1 <0> 0.0787 16 C8 3.7949 -2.8880 -0.0574 C.3 1 <0> 0.1022 17 H7 4.8050 -2.4920 -0.1620 H 1 <0> 0.0726 18 O3 3.5552 -3.2275 1.3098 O.3 1 <0> -0.3744 19 C9 3.6967 -2.1320 2.2165 C.3 1 <0> 0.2386 20 H8 4.7056 -1.7262 2.1417 H 1 <0> 0.0493 21 C10 2.6808 -1.0432 1.8615 C.3 1 <0> 0.0619 22 H9 2.8166 -0.1884 2.5240 H 1 <0> 0.0601 23 C11 2.8989 -0.6046 0.4087 C.3 1 <0> 0.1003 24 H10 3.8913 -0.1658 0.3056 H 1 <0> 0.0694 25 O4 1.9082 0.3586 0.0442 O.3 1 <0> -0.5059 26 O5 1.3564 -1.5584 2.0120 O.3 1 <0> -0.4990 27 O6 3.4631 -2.5851 3.5515 O.3 1 <0> -0.5427 28 C12 3.6439 -4.1373 -0.9277 C.3 1 <0> 0.0853 29 O7 4.6634 -5.0796 -0.5892 O.3 1 <0> -0.5661 30 O8 -0.0355 -4.5820 -1.2609 O.3 1 <0> -0.5507 31 O9 -0.7354 -2.8293 0.8095 O.3 1 <0> -0.5172 32 O10 -2.5474 -1.2605 -1.9647 O.3 1 <0> -0.5508 33 O11 0.2129 1.8160 -1.1575 O.3 1 <0> -0.5509 34 H11 -1.3674 1.0065 -2.2139 H 1 <0> 0.0511 35 H12 -1.6847 1.3389 -0.4943 H 1 <0> 0.0494 36 H13 1.8829 1.1343 0.6210 H 1 <0> 0.3731 37 H14 1.1507 -1.8588 2.9078 H 1 <0> 0.3713 38 H15 4.0712 -3.2777 3.8439 H 1 <0> 0.3912 39 H16 2.6646 -4.5839 -0.7554 H 1 <0> 0.0697 40 H17 3.7379 -3.8619 -1.9781 H 1 <0> 0.0561 41 H18 4.6287 -5.8981 -1.1030 H 1 <0> 0.3825 42 H19 0.5609 -4.9567 -1.9235 H 1 <0> 0.3784 43 H20 -0.4506 -3.7194 1.0579 H 1 <0> 0.3836 44 H21 -3.3608 -1.7834 -1.9601 H 1 <0> 0.3763 45 H22 0.0382 2.7432 -1.3690 H 1 <0> 0.3696 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC12496256 51 52 0 0 0 SMALL USER_CHARGES (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-3,4-diol @ATOM 1 C1 -4.9632 6.9410 -2.0747 C.3 1 <0> 0.0259 2 O1 -4.3167 5.6735 -1.9422 O.3 1 <0> -0.3637 3 C2 -4.3923 5.1170 -0.6282 C.3 1 <0> 0.0679 4 H1 -5.3125 5.4463 -0.1456 H 1 <0> 0.0891 5 C3 -4.3797 3.5887 -0.7169 C.3 1 <0> 0.1113 6 H2 -4.4788 3.1658 0.2828 H 1 <0> 0.0848 7 O2 -3.1474 3.1568 -1.2973 O.3 1 <0> -0.3804 8 C4 -1.9885 3.5229 -0.5456 C.3 1 <0> 0.2252 9 H3 -2.0560 3.0991 0.4564 H 1 <0> 0.0845 10 C5 -1.9050 5.0486 -0.4500 C.3 1 <0> 0.0644 11 H4 -1.7965 5.4707 -1.4490 H 1 <0> 0.0855 12 C6 -3.1875 5.5829 0.1950 C.3 1 <0> 0.0988 13 H5 -3.2709 5.2001 1.2122 H 1 <0> 0.0732 14 O3 -3.1501 7.0111 0.2216 O.3 1 <0> -0.5510 15 O4 -0.7793 5.4160 0.3499 O.3 1 <0> -0.5580 16 O5 -0.8197 3.0216 -1.1973 O.3 1 <0> -0.3391 17 C7 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0717 18 H6 -1.7496 1.1765 -1.2669 H 1 <0> 0.1051 19 C8 0.0279 1.1595 -2.4865 C.3 1 <0> 0.1108 20 H7 0.0507 0.0710 -2.5385 H 1 <0> 0.0854 21 O6 1.3642 1.6615 -2.4184 O.3 1 <0> -0.3761 22 C9 2.1115 1.1813 -1.2990 C.3 1 <0> 0.2265 23 H8 2.1615 0.0930 -1.3352 H 1 <0> 0.0610 24 C10 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0629 25 H9 1.4094 2.7063 0.0532 H 1 <0> 0.0869 26 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0977 27 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0761 28 O7 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5508 29 O8 2.1364 1.0913 1.1182 O.3 1 <0> -0.5596 30 O9 3.4339 1.7211 -1.3419 O.3 1 <0> -0.3692 31 C12 4.2055 1.2805 -2.4612 C.3 1 <0> 0.0314 32 C13 -0.6631 1.7155 -3.7332 C.3 1 <0> 0.0905 33 O10 -0.0113 1.2149 -4.9023 O.3 1 <0> -0.5690 34 C14 -5.5466 3.1186 -1.5878 C.3 1 <0> 0.0881 35 O11 -5.6046 1.6908 -1.5760 O.3 1 <0> -0.5669 36 H11 -6.0202 6.8371 -1.8298 H 1 <0> 0.0383 37 H12 -4.5014 7.6572 -1.3951 H 1 <0> 0.0628 38 H13 -4.8611 7.2955 -3.1004 H 1 <0> 0.0848 39 H14 -2.4068 7.3759 0.7212 H 1 <0> 0.3895 40 H15 0.0681 5.1056 0.0026 H 1 <0> 0.3912 41 H16 -0.2724 1.2647 2.0085 H 1 <0> 0.3908 42 H17 3.0553 1.3873 1.1744 H 1 <0> 0.3934 43 H18 4.3019 0.1952 -2.4314 H 1 <0> 0.0437 44 H19 3.7074 1.5758 -3.3846 H 1 <0> 0.0577 45 H20 5.1956 1.7345 -2.4212 H 1 <0> 0.0910 46 H21 -1.7078 1.4049 -3.7386 H 1 <0> 0.0688 47 H22 -0.6077 2.8041 -3.7243 H 1 <0> 0.0672 48 H23 -0.3975 1.5271 -5.7320 H 1 <0> 0.3843 49 H24 -6.4793 3.5234 -1.1949 H 1 <0> 0.0633 50 H25 -5.4009 3.4679 -2.6099 H 1 <0> 0.0682 51 H26 -6.3224 1.3219 -2.1087 H 1 <0> 0.3840 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 34 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 16 1 16 10 11 1 17 10 12 1 18 10 15 1 19 12 13 1 20 12 14 1 21 14 39 1 22 15 40 1 23 16 17 1 24 17 18 1 25 17 26 1 26 17 19 1 27 19 20 1 28 19 21 1 29 19 32 1 30 21 22 1 31 22 23 1 32 22 24 1 33 22 30 1 34 24 25 1 35 24 26 1 36 24 29 1 37 26 27 1 38 26 28 1 39 28 41 1 40 29 42 1 41 30 31 1 42 31 43 1 43 31 44 1 44 31 45 1 45 32 33 1 46 32 46 1 47 32 47 1 48 33 48 1 49 34 35 1 50 34 49 1 51 34 50 1 52 35 51 1 @MOLECULE ZINC03830984 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3081 2.1934 2.4450 C.3 1 <0> 0.0928 2 C2 -0.2910 0.8816 1.6577 C.3 1 <0> 0.1118 3 H1 0.1875 1.0435 0.6918 H 1 <0> 0.0709 4 C3 -1.7271 0.3975 1.4412 C.3 1 <0> 0.0908 5 H2 -2.2194 0.2743 2.4059 H 1 <0> 0.0861 6 C4 -1.6994 -0.9458 0.7055 C.3 1 <0> 0.0823 7 H3 -1.2519 -0.8129 -0.2795 H 1 <0> 0.0777 8 C5 -0.8659 -1.9426 1.5167 C.3 1 <0> 0.0646 9 H4 -0.7948 -2.8849 0.9735 H 1 <0> 0.0712 10 C6 0.5369 -1.3680 1.7303 C.3 1 <0> 0.2169 11 H5 1.0264 -1.2358 0.7654 H 1 <0> 0.0510 12 O1 0.4376 -0.1049 2.3912 O.3 1 <0> -0.3522 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3040 14 C7 2.6939 -1.9466 2.6008 C.3 1 <0> 0.0751 15 H6 2.8797 -1.0178 2.0615 H 1 <0> 0.0903 16 C8 3.5108 -3.0770 1.9694 C.3 1 <0> 0.0956 17 H7 4.5684 -2.8134 1.9843 H 1 <0> 0.0811 18 O3 3.3093 -4.2809 2.7124 O.3 1 <0> -0.3773 19 C9 3.7259 -4.2010 4.0771 C.3 1 <0> 0.2372 20 H8 4.7862 -3.9521 4.1195 H 1 <0> 0.0562 21 C10 2.9176 -3.1158 4.7931 C.3 1 <0> 0.0632 22 H9 3.2642 -3.0229 5.8224 H 1 <0> 0.0682 23 C11 3.1111 -1.7804 4.0653 C.3 1 <0> 0.1077 24 H10 4.1597 -1.4870 4.1147 H 1 <0> 0.0789 25 O4 2.3024 -0.7763 4.6817 O.3 1 <0> -0.5202 26 O5 1.5328 -3.4685 4.7856 O.3 1 <0> -0.5198 27 O6 3.5059 -5.4597 4.7169 O.3 1 <0> -0.5420 28 C12 3.0578 -3.2877 0.5233 C.3 1 <0> 0.0855 29 O7 3.8968 -4.2611 -0.1017 O.3 1 <0> -0.5638 30 O8 -1.4892 -2.1672 2.7828 O.3 1 <0> -0.5374 31 O9 -3.0325 -1.4399 0.5621 O.3 1 <0> -0.5480 32 O10 -2.4418 1.3568 0.6595 O.3 1 <0> -0.5586 33 O11 1.0223 2.7051 2.5470 O.3 1 <0> -0.5662 34 H11 -0.9377 2.9185 1.9293 H 1 <0> 0.0724 35 H12 -0.7054 2.0126 3.4437 H 1 <0> 0.0568 36 H13 2.5126 -0.6185 5.6123 H 1 <0> 0.3757 37 H14 1.3380 -4.3066 5.2268 H 1 <0> 0.3772 38 H15 3.9876 -6.1951 4.3143 H 1 <0> 0.3937 39 H16 2.0255 -3.6376 0.5133 H 1 <0> 0.0623 40 H17 3.1273 -2.3454 -0.0202 H 1 <0> 0.0612 41 H18 3.6669 -4.4453 -1.0227 H 1 <0> 0.3844 42 H19 -1.0141 -2.7897 3.3502 H 1 <0> 0.3923 43 H20 -3.0899 -2.2895 0.1039 H 1 <0> 0.3852 44 H21 -3.3611 1.1141 0.4831 H 1 <0> 0.3918 45 H22 1.0873 3.5374 3.0349 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC00901939 23 22 0 0 0 SMALL USER_CHARGES 3-carboxyprop-2-enyl-trimethyl-ammonium @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0474 2 N1 -0.0178 1.4648 0.0101 N.4 1 <0> -0.2688 3 C2 1.3603 1.9732 -0.0003 C.3 1 <0> -0.0452 4 C3 -0.7283 1.9514 -1.1800 C.3 1 <0> -0.0425 5 C4 -0.7054 1.9385 1.2187 C.3 1 <0> 0.0380 6 C5 0.0234 1.4393 2.4396 C.2 1 <0> -0.2396 7 C6 0.4386 2.3006 3.3653 C.2 1 <0> -0.0804 8 C7 1.1493 1.8138 4.5558 C.2 1 <0> 0.4611 9 O1 1.3580 0.6246 4.6951 O.co2 1 <0> -0.6214 10 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1282 11 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1179 12 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1160 13 H4 1.8705 1.6217 -0.8971 H 1 <0> 0.1163 14 H5 1.3455 3.0631 0.0057 H 1 <0> 0.1176 15 H6 1.8875 1.6122 0.8827 H 1 <0> 0.1272 16 H7 -1.7509 1.5741 -1.1723 H 1 <0> 0.1177 17 H8 -0.7431 3.0413 -1.1740 H 1 <0> 0.1178 18 H9 -0.2181 1.5999 -2.0768 H 1 <0> 0.1176 19 H10 -0.7202 3.0284 1.2247 H 1 <0> 0.1233 20 H11 -1.7280 1.5612 1.2264 H 1 <0> 0.1274 21 H12 0.2089 0.3826 2.5633 H 1 <0> 0.1407 22 H13 0.2531 3.3573 3.2416 H 1 <0> 0.1141 23 O2 1.5698 2.6862 5.4934 O.co2 1 <0> -0.7357 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 16 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 2 18 6 21 1 19 7 8 1 20 7 22 1 21 8 9 2 22 8 23 1 @MOLECULE ZINC03830983 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9442 0.9794 -1.2128 C.3 1 <0> 0.0922 2 C2 -0.5519 -0.4571 -0.8615 C.3 1 <0> 0.1052 3 H1 -0.0148 -0.4656 0.0869 H 1 <0> 0.1331 4 C3 -1.8135 -1.3160 -0.7415 C.3 1 <0> 0.0885 5 H2 -2.3723 -1.2752 -1.6766 H 1 <0> 0.0644 6 C4 -1.4098 -2.7644 -0.4493 C.3 1 <0> 0.0890 7 H3 -2.3005 -3.3920 -0.4181 H 1 <0> 0.0567 8 C5 -0.4752 -3.2561 -1.5588 C.3 1 <0> 0.0563 9 H4 -1.0068 -3.2545 -2.5103 H 1 <0> 0.0780 10 C6 0.7347 -2.3223 -1.6472 C.3 1 <0> 0.2116 11 H5 1.3822 -2.6426 -2.4635 H 1 <0> 0.0872 12 O1 0.2876 -0.9868 -1.8894 O.3 1 <0> -0.3677 13 O2 1.4613 -2.3659 -0.4174 O.3 1 <0> -0.3025 14 C7 2.7829 -1.8294 -0.5038 C.3 1 <0> 0.0717 15 H6 2.9911 -1.5377 -1.5332 H 1 <0> 0.0786 16 C8 3.7949 -2.8879 -0.0575 C.3 1 <0> 0.1020 17 H7 4.8050 -2.4920 -0.1620 H 1 <0> 0.0728 18 O3 3.5552 -3.2275 1.3098 O.3 1 <0> -0.3745 19 C9 3.6967 -2.1321 2.2165 C.3 1 <0> 0.2385 20 H8 4.7055 -1.7263 2.1417 H 1 <0> 0.0490 21 C10 2.6808 -1.0432 1.8615 C.3 1 <0> 0.0612 22 H9 2.8165 -0.1884 2.5240 H 1 <0> 0.0596 23 C11 2.8989 -0.6046 0.4087 C.3 1 <0> 0.1005 24 H10 3.8913 -0.1658 0.3057 H 1 <0> 0.0689 25 O4 1.9082 0.3586 0.0442 O.3 1 <0> -0.5054 26 O5 1.3564 -1.5584 2.0119 O.3 1 <0> -0.4959 27 O6 3.4630 -2.5852 3.5515 O.3 1 <0> -0.5421 28 C12 3.6439 -4.1372 -0.9277 C.3 1 <0> 0.0854 29 O7 4.6635 -5.0796 -0.5893 O.3 1 <0> -0.5658 30 O8 -0.0354 -4.5825 -1.2598 O.3 1 <0> -0.5464 31 O9 -0.7358 -2.8282 0.8091 O.3 1 <0> -0.5068 32 O10 -2.6281 -0.8218 0.3235 O.3 1 <0> -0.5424 33 O11 0.2137 1.8154 -1.1617 O.3 1 <0> -0.5495 34 H11 -1.3670 1.0053 -2.2172 H 1 <0> 0.0376 35 H12 -1.6840 1.3393 -0.4978 H 1 <0> 0.0625 36 H13 1.8829 1.1343 0.6210 H 1 <0> 0.3735 37 H14 1.1506 -1.8588 2.9078 H 1 <0> 0.3710 38 H15 4.0712 -3.2778 3.8438 H 1 <0> 0.3908 39 H16 2.6647 -4.5839 -0.7555 H 1 <0> 0.0695 40 H17 3.7380 -3.8618 -1.9782 H 1 <0> 0.0559 41 H18 4.6288 -5.8980 -1.1031 H 1 <0> 0.3824 42 H19 0.5612 -4.9577 -1.9219 H 1 <0> 0.3793 43 H20 -0.4511 -3.7181 1.0582 H 1 <0> 0.3774 44 H21 -3.4462 -1.3200 0.4566 H 1 <0> 0.3791 45 H22 0.0391 2.7425 -1.3740 H 1 <0> 0.3694 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03830982 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3081 2.1934 2.4450 C.3 1 <0> 0.0922 2 C2 -0.2910 0.8816 1.6577 C.3 1 <0> 0.1101 3 H1 0.1875 1.0435 0.6918 H 1 <0> 0.0727 4 C3 -1.7271 0.3975 1.4412 C.3 1 <0> 0.0920 5 H2 -2.2719 1.1287 0.8440 H 1 <0> 0.0692 6 C4 -1.6994 -0.9458 0.7055 C.3 1 <0> 0.0779 7 H3 -1.2519 -0.8129 -0.2795 H 1 <0> 0.0740 8 C5 -0.8659 -1.9426 1.5167 C.3 1 <0> 0.0700 9 H4 -0.7948 -2.8849 0.9735 H 1 <0> 0.0623 10 C6 0.5369 -1.3680 1.7303 C.3 1 <0> 0.2194 11 H5 1.0264 -1.2358 0.7654 H 1 <0> 0.0441 12 O1 0.4376 -0.1049 2.3912 O.3 1 <0> -0.3474 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3034 14 C7 2.6939 -1.9466 2.6008 C.3 1 <0> 0.0759 15 H6 2.8797 -1.0178 2.0615 H 1 <0> 0.0885 16 C8 3.5108 -3.0770 1.9694 C.3 1 <0> 0.0956 17 H7 4.5684 -2.8134 1.9843 H 1 <0> 0.0802 18 O3 3.3093 -4.2809 2.7124 O.3 1 <0> -0.3775 19 C9 3.7259 -4.2010 4.0771 C.3 1 <0> 0.2373 20 H8 4.7862 -3.9521 4.1195 H 1 <0> 0.0557 21 C10 2.9176 -3.1158 4.7931 C.3 1 <0> 0.0633 22 H9 3.2642 -3.0229 5.8224 H 1 <0> 0.0675 23 C11 3.1111 -1.7804 4.0653 C.3 1 <0> 0.1076 24 H10 4.1597 -1.4870 4.1147 H 1 <0> 0.0774 25 O4 2.3024 -0.7763 4.6817 O.3 1 <0> -0.5183 26 O5 1.5328 -3.4685 4.7856 O.3 1 <0> -0.5181 27 O6 3.5058 -5.4597 4.7169 O.3 1 <0> -0.5419 28 C12 3.0578 -3.2877 0.5233 C.3 1 <0> 0.0860 29 O7 3.8968 -4.2611 -0.1017 O.3 1 <0> -0.5640 30 O8 -1.4892 -2.1672 2.7828 O.3 1 <0> -0.5213 31 O9 -3.0325 -1.4399 0.5621 O.3 1 <0> -0.5482 32 O10 -2.3729 0.2374 2.7059 O.3 1 <0> -0.5257 33 O11 1.0223 2.7051 2.5470 O.3 1 <0> -0.5677 34 H11 -0.9377 2.9185 1.9293 H 1 <0> 0.0592 35 H12 -0.7054 2.0126 3.4437 H 1 <0> 0.0693 36 H13 2.5126 -0.6185 5.6123 H 1 <0> 0.3750 37 H14 1.3380 -4.3066 5.2268 H 1 <0> 0.3765 38 H15 3.9876 -6.1951 4.3143 H 1 <0> 0.3933 39 H16 2.0255 -3.6376 0.5133 H 1 <0> 0.0623 40 H17 3.1273 -2.3454 -0.0202 H 1 <0> 0.0606 41 H18 3.6669 -4.4453 -1.0227 H 1 <0> 0.3840 42 H19 -1.0141 -2.7897 3.3502 H 1 <0> 0.3855 43 H20 -3.0899 -2.2895 0.1039 H 1 <0> 0.3850 44 H21 -3.2883 -0.0680 2.6442 H 1 <0> 0.3827 45 H22 1.0873 3.5374 3.0349 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC00901948 11 10 0 0 0 SMALL USER_CHARGES 3-amino-3-oxo-propanoic acid @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1849 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5081 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4978 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.8746 5 C3 -2.4616 0.9495 0.0189 C.2 1 <0> 0.4599 6 O2 -2.2247 -0.2352 0.0113 O.co2 1 <0> -0.5981 7 H1 -1.3916 2.5653 0.9126 H 1 <0> 0.0921 8 H2 -1.4000 2.5749 -0.8673 H 1 <0> 0.0922 9 H3 1.9900 1.4248 -0.0093 H 1 <0> 0.3886 10 H4 1.1304 2.8682 0.0067 H 1 <0> 0.3923 11 O3 -3.7331 1.3797 0.0273 O.co2 1 <0> -0.7778 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 am 7 4 9 1 8 4 10 1 9 5 6 2 10 5 11 1 @MOLECULE ZINC03947427 73 77 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 9.2414 -0.1919 3.3390 C.3 1 <0> -0.1493 2 C2 7.8174 -0.6827 3.6077 C.3 1 <0> 0.0662 3 H1 7.4827 -0.3144 4.5775 H 1 <0> 0.0677 4 C3 7.7965 -2.2135 3.6080 C.3 1 <0> 0.0869 5 H2 8.4281 -2.5862 4.4144 H 1 <0> 0.0705 6 C4 6.3582 -2.6967 3.8175 C.3 1 <0> 0.1189 7 H3 6.0026 -2.3704 4.7949 H 1 <0> 0.0819 8 C5 5.4672 -2.1033 2.7219 C.3 1 <0> 0.0661 9 H4 4.4320 -2.3973 2.8953 H 1 <0> 0.0686 10 C6 5.5780 -0.5768 2.7558 C.3 1 <0> 0.2312 11 H5 5.2140 -0.2070 3.7143 H 1 <0> 0.0584 12 O1 6.9449 -0.1959 2.5860 O.3 1 <0> -0.3844 13 O2 4.7931 -0.0184 1.7003 O.3 1 <0> -0.3574 14 C7 4.7375 1.4095 1.7101 C.3 1 <0> 0.0829 15 C8 3.8753 1.8943 0.5429 C.3 1 <0> 0.1137 16 H6 4.2601 1.4812 -0.3895 H 1 <0> 0.0786 17 C9 3.9156 3.4234 0.4791 C.3 1 <0> 0.0930 18 H7 4.9371 3.7532 0.2897 H 1 <0> 0.0740 19 C10 3.0030 3.9036 -0.6535 C.3 1 <0> 0.0808 20 H8 3.3779 3.5310 -1.6068 H 1 <0> 0.0770 21 C11 1.5874 3.3688 -0.4157 C.3 1 <0> 0.0698 22 H9 0.9438 3.6594 -1.2459 H 1 <0> 0.0701 23 C12 1.6371 1.8419 -0.3170 C.3 1 <0> 0.2262 24 H10 1.9924 1.4280 -1.2607 H 1 <0> 0.0556 25 O3 2.5268 1.4623 0.7349 O.3 1 <0> -0.3546 26 O4 0.3285 1.3395 -0.0390 O.3 1 <0> -0.2729 27 C13 0.1765 -0.0128 -0.0225 C.2 1 <0> -0.0670 28 C14 0.3072 -0.7325 1.1934 C.2 1 <0> 0.4117 29 O5 0.5575 -0.1630 2.2437 O.2 1 <0> -0.4085 30 C15 0.1297 -2.1923 1.1387 C.ar 1 <0> -0.2554 31 C16 0.2407 -2.9817 2.2911 C.ar 1 <0> 0.2207 32 C17 0.0675 -4.3498 2.1984 C.ar 1 <0> -0.2039 33 C18 -0.2156 -4.9368 0.9695 C.ar 1 <0> 0.1931 34 C19 -0.3273 -4.1624 -0.1744 C.ar 1 <0> -0.1791 35 C20 -0.1565 -2.7881 -0.1020 C.ar 1 <0> 0.1763 36 O6 -0.2625 -2.0207 -1.2069 O.3 1 <0> -0.2048 37 C21 -0.1080 -0.6860 -1.1725 C.2 1 <0> 0.1733 38 C22 -0.2462 0.0774 -2.4264 C.ar 1 <0> -0.0679 39 C23 0.4238 -0.3418 -3.5792 C.ar 1 <0> -0.0704 40 C24 0.2934 0.3732 -4.7504 C.ar 1 <0> -0.1344 41 C25 -0.5019 1.5100 -4.7884 C.ar 1 <0> 0.1097 42 C26 -1.1733 1.9337 -3.6429 C.ar 1 <0> 0.0779 43 C27 -1.0520 1.2188 -2.4667 C.ar 1 <0> -0.0771 44 O7 -1.9520 3.0478 -3.6842 O.3 1 <0> -0.4817 45 O8 -0.6266 2.2114 -5.9455 O.3 1 <0> -0.4851 46 O9 -0.3848 -6.2814 0.8900 O.3 1 <0> -0.4880 47 O10 0.5167 -2.4072 3.4893 O.3 1 <0> -0.4728 48 O11 1.0713 3.9095 0.8023 O.3 1 <0> -0.5185 49 O12 2.9788 5.3322 -0.6748 O.3 1 <0> -0.5456 50 O13 3.4613 3.9653 1.7208 O.3 1 <0> -0.5260 51 O14 5.8944 -2.5849 1.4461 O.3 1 <0> -0.5147 52 O15 6.3179 -4.1233 3.7460 O.3 1 <0> -0.5364 53 O16 8.2854 -2.6980 2.3557 O.3 1 <0> -0.5175 54 H11 9.2560 0.8980 3.3379 H 1 <0> 0.0722 55 H12 9.9069 -0.5633 4.1184 H 1 <0> 0.0773 56 H13 9.5760 -0.5608 2.3695 H 1 <0> 0.0705 57 H14 5.7451 1.8130 1.6097 H 1 <0> 0.0771 58 H15 4.3018 1.7497 2.6496 H 1 <0> 0.0744 59 H16 0.1519 -4.9646 3.0823 H 1 <0> 0.1502 60 H17 -0.5471 -4.6296 -1.1230 H 1 <0> 0.1539 61 H18 1.0439 -1.2257 -3.5523 H 1 <0> 0.1404 62 H19 0.8116 0.0483 -5.6405 H 1 <0> 0.1449 63 H20 -1.5753 1.5435 -1.5795 H 1 <0> 0.1472 64 H21 -2.8735 2.8751 -3.9211 H 1 <0> 0.3921 65 H22 -1.3592 1.9197 -6.5052 H 1 <0> 0.3949 66 H23 0.4308 -6.7707 0.7150 H 1 <0> 0.4052 67 H24 -0.2680 -2.1412 3.9880 H 1 <0> 0.4039 68 H25 0.1781 3.6088 1.0187 H 1 <0> 0.3807 69 H26 2.4190 5.7058 -1.3691 H 1 <0> 0.3867 70 H27 3.4605 4.9318 1.7513 H 1 <0> 0.3841 71 H28 5.3761 -2.2451 0.7038 H 1 <0> 0.3727 72 H29 5.4354 -4.4986 3.8702 H 1 <0> 0.3779 73 H30 9.1913 -2.4255 2.1551 H 1 <0> 0.3666 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 53 1 11 6 7 1 12 6 8 1 13 6 52 1 14 8 9 1 15 8 10 1 16 8 51 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 57 1 23 14 58 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 50 1 30 19 20 1 31 19 21 1 32 19 49 1 33 21 22 1 34 21 23 1 35 21 48 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 27 1 40 27 37 2 41 27 28 1 42 28 29 2 43 28 30 1 44 30 35 ar 45 30 31 ar 46 31 32 ar 47 31 47 1 48 32 33 ar 49 32 59 1 50 33 34 ar 51 33 46 1 52 34 35 ar 53 34 60 1 54 35 36 1 55 36 37 1 56 37 38 1 57 38 43 ar 58 38 39 ar 59 39 40 ar 60 39 61 1 61 40 41 ar 62 40 62 1 63 41 42 ar 64 41 45 1 65 42 43 ar 66 42 44 1 67 43 63 1 68 44 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 77 53 73 1 @MOLECULE ZINC04096329 33 33 0 0 0 SMALL USER_CHARGES 3-acetylamino-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran @ATOM 1 C1 -1.8149 -6.1174 -1.7472 C.3 1 <0> -0.1693 2 C2 -1.7651 -4.6118 -1.7883 C.2 1 <0> 0.5117 3 O1 -2.6703 -3.9889 -2.3015 O.2 1 <0> -0.5201 4 N1 -0.7145 -3.9575 -1.2546 N.am 1 <0> -0.7160 5 C3 -0.6661 -2.4939 -1.2945 C.3 1 <0> 0.1334 6 H1 -1.1196 -2.1386 -2.2198 H 1 <0> 0.1135 7 C4 0.7915 -2.0279 -1.2270 C.3 1 <0> 0.1156 8 H2 1.2597 -2.4244 -0.3261 H 1 <0> 0.0738 9 C5 0.8254 -0.4969 -1.1908 C.3 1 <0> 0.0458 10 H3 0.4027 -0.1004 -2.1139 H 1 <0> 0.0870 11 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0724 12 H4 0.4497 -0.3666 0.9273 H 1 <0> 0.0848 13 O2 -1.3344 -0.4982 -0.1066 O.3 1 <0> -0.3780 14 C7 -1.4319 -1.9239 -0.0976 C.3 1 <0> 0.2596 15 H5 -1.0032 -2.3119 0.8264 H 1 <0> 0.0554 16 O3 -2.8055 -2.3082 -0.1839 O.3 1 <0> -0.5206 17 C8 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0932 18 O4 -0.6875 1.9866 1.1861 O.3 1 <0> -0.7730 19 S1 -0.7672 3.5023 1.2991 S.o2 1 <0> 2.7737 20 O5 -1.2638 3.7871 2.5997 O.2 1 <0> -1.0588 21 O6 0.4740 4.0104 0.8295 O.2 1 <0> -1.0934 22 O7 2.1767 -0.0523 -1.0547 O.3 1 <0> -0.5596 23 O8 1.4964 -2.4946 -2.3791 O.3 1 <0> -0.5497 24 H6 -2.3120 -6.4397 -0.8323 H 1 <0> 0.0918 25 H7 -2.3684 -6.4863 -2.6108 H 1 <0> 0.0917 26 H8 -0.8003 -6.5153 -1.7690 H 1 <0> 0.0772 27 H9 0.0095 -4.4558 -0.8442 H 1 <0> 0.4000 28 H10 -3.3519 -1.9810 0.5438 H 1 <0> 0.3875 29 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0986 30 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0873 31 H13 2.2727 0.9093 -1.0202 H 1 <0> 0.3946 32 H14 2.4260 -2.2298 -2.4055 H 1 <0> 0.3904 33 O9 -1.8295 3.9717 0.3154 O.3 1 <0> -1.1004 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 27 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 23 1 15 9 10 1 16 9 11 1 17 9 22 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 28 1 25 17 18 1 26 17 29 1 27 17 30 1 28 18 19 1 29 19 20 2 30 19 21 2 31 19 33 1 32 22 31 1 33 23 32 1 @MOLECULE ZINC03947428 73 77 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -0.1285 6.0260 -5.1233 C.3 1 <0> -0.1959 2 C2 1.2184 6.6508 -4.7542 C.3 1 <0> 0.0688 3 H1 1.9389 6.4572 -5.5488 H 1 <0> 0.1162 4 C3 1.0488 8.1618 -4.5758 C.3 1 <0> 0.0875 5 H2 0.6480 8.5941 -5.4927 H 1 <0> 0.0711 6 C4 0.0812 8.4261 -3.4181 C.3 1 <0> 0.1192 7 H3 -0.8996 8.0180 -3.6623 H 1 <0> 0.0831 8 C5 0.6177 7.7480 -2.1537 C.3 1 <0> 0.0656 9 H4 -0.0924 7.8841 -1.3380 H 1 <0> 0.0679 10 C6 0.8042 6.2531 -2.4256 C.3 1 <0> 0.2277 11 H5 -0.1608 5.8027 -2.6580 H 1 <0> 0.0619 12 O1 1.6906 6.0784 -3.5329 O.3 1 <0> -0.3814 13 O2 1.3576 5.6235 -1.2683 O.3 1 <0> -0.3583 14 C7 1.4682 4.2029 -1.3762 C.3 1 <0> 0.0830 15 C8 2.0694 3.6388 -0.0874 C.3 1 <0> 0.1136 16 H6 3.0181 4.1343 0.1187 H 1 <0> 0.0787 17 C9 2.3037 2.1345 -0.2490 C.3 1 <0> 0.0929 18 H7 3.0243 1.9620 -1.0485 H 1 <0> 0.0740 19 C10 2.8491 1.5665 1.0648 C.3 1 <0> 0.0808 20 H8 3.8147 2.0214 1.2858 H 1 <0> 0.0771 21 C11 1.8632 1.8833 2.1935 C.3 1 <0> 0.0697 22 H9 2.2685 1.5310 3.1420 H 1 <0> 0.0701 23 C12 1.6459 3.3973 2.2608 C.3 1 <0> 0.2261 24 H10 2.5891 3.8897 2.4976 H 1 <0> 0.0556 25 O3 1.1679 3.8651 0.9980 O.3 1 <0> -0.3546 26 O4 0.6844 3.6961 3.2748 O.3 1 <0> -0.2729 27 C13 0.4511 5.0110 3.5368 C.2 1 <0> -0.0671 28 C14 -0.5923 5.6998 2.8657 C.2 1 <0> 0.4117 29 O5 -1.2986 5.1366 2.0447 O.2 1 <0> -0.4085 30 C15 -0.7893 7.1199 3.1977 C.ar 1 <0> -0.2555 31 C16 -1.7960 7.8769 2.5838 C.ar 1 <0> 0.2206 32 C17 -1.9489 9.2082 2.9224 C.ar 1 <0> -0.2040 33 C18 -1.1093 9.7901 3.8665 C.ar 1 <0> 0.1931 34 C19 -0.1117 9.0475 4.4781 C.ar 1 <0> -0.1791 35 C20 0.0579 7.7105 4.1514 C.ar 1 <0> 0.1763 36 O6 1.0244 6.9742 4.7386 O.3 1 <0> -0.2048 37 C21 1.2138 5.6753 4.4498 C.2 1 <0> 0.1734 38 C22 2.2903 4.9435 5.1425 C.ar 1 <0> -0.0679 39 C23 3.5724 5.4942 5.2230 C.ar 1 <0> -0.0704 40 C24 4.5773 4.8085 5.8709 C.ar 1 <0> -0.1345 41 C25 4.3198 3.5709 6.4441 C.ar 1 <0> 0.1097 42 C26 3.0436 3.0159 6.3681 C.ar 1 <0> 0.0779 43 C27 2.0297 3.7000 5.7252 C.ar 1 <0> -0.0770 44 O7 2.7950 1.8033 6.9312 O.3 1 <0> -0.4817 45 O8 5.3142 2.8990 7.0812 O.3 1 <0> -0.4851 46 O9 -1.2688 11.0983 4.1923 O.3 1 <0> -0.4881 47 O10 -2.6146 7.3073 1.6632 O.3 1 <0> -0.4728 48 O11 0.6171 1.2331 1.9356 O.3 1 <0> -0.5186 49 O12 3.0017 0.1506 0.9467 O.3 1 <0> -0.5456 50 O13 1.0693 1.4909 -0.5716 O.3 1 <0> -0.5260 51 O14 1.8737 8.3288 -1.7969 O.3 1 <0> -0.5153 52 O15 -0.0279 9.8338 -3.1982 O.3 1 <0> -0.5372 53 O16 2.3163 8.7534 -4.2834 O.3 1 <0> -0.5193 54 H11 -0.8490 6.2201 -4.3288 H 1 <0> 0.0620 55 H12 -0.4885 6.4627 -6.0549 H 1 <0> 0.0773 56 H13 -0.0076 4.9501 -5.2493 H 1 <0> 0.0740 57 H14 2.1130 3.9516 -2.2184 H 1 <0> 0.0770 58 H15 0.4793 3.7725 -1.5346 H 1 <0> 0.0743 59 H16 -2.7224 9.7980 2.4532 H 1 <0> 0.1502 60 H17 0.5343 9.5105 5.2093 H 1 <0> 0.1540 61 H18 3.7758 6.4567 4.7773 H 1 <0> 0.1404 62 H19 5.5676 5.2351 5.9325 H 1 <0> 0.1449 63 H20 1.0393 3.2730 5.6694 H 1 <0> 0.1472 64 H21 2.5052 1.8495 7.8527 H 1 <0> 0.3921 65 H22 5.3840 3.1012 8.0243 H 1 <0> 0.3950 66 H23 -0.7519 11.7057 3.6455 H 1 <0> 0.4052 67 H24 -3.4146 6.9141 2.0380 H 1 <0> 0.4039 68 H25 -0.0575 1.3943 2.6094 H 1 <0> 0.3807 69 H26 3.3440 -0.2760 1.7442 H 1 <0> 0.3867 70 H27 1.1436 0.5339 -0.6887 H 1 <0> 0.3841 71 H28 2.2748 7.9433 -1.0060 H 1 <0> 0.3727 72 H29 -0.6261 10.0740 -2.4774 H 1 <0> 0.3777 73 H30 2.9809 8.6208 -4.9732 H 1 <0> 0.3687 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 53 1 11 6 7 1 12 6 8 1 13 6 52 1 14 8 9 1 15 8 10 1 16 8 51 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 57 1 23 14 58 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 50 1 30 19 20 1 31 19 21 1 32 19 49 1 33 21 22 1 34 21 23 1 35 21 48 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 27 1 40 27 37 2 41 27 28 1 42 28 29 2 43 28 30 1 44 30 35 ar 45 30 31 ar 46 31 32 ar 47 31 47 1 48 32 33 ar 49 32 59 1 50 33 34 ar 51 33 46 1 52 34 35 ar 53 34 60 1 54 35 36 1 55 36 37 1 56 37 38 1 57 38 43 ar 58 38 39 ar 59 39 40 ar 60 39 61 1 61 40 41 ar 62 40 62 1 63 41 42 ar 64 41 45 1 65 42 43 ar 66 42 44 1 67 43 63 1 68 44 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 77 53 73 1 @MOLECULE ZINC03947429 73 77 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 0.7775 1.3066 8.5341 C.3 1 <0> -0.1506 2 C2 0.6438 0.5562 7.2075 C.3 1 <0> 0.0699 3 H1 -0.3098 0.8065 6.7427 H 1 <0> 0.0701 4 C3 0.7061 -0.9516 7.4651 C.3 1 <0> 0.0860 5 H2 1.6423 -1.1972 7.9664 H 1 <0> 0.0840 6 C4 0.6321 -1.6938 6.1271 C.3 1 <0> 0.1221 7 H3 -0.3252 -1.4876 5.6483 H 1 <0> 0.0778 8 C5 1.7712 -1.2107 5.2241 C.3 1 <0> 0.0630 9 H4 1.6933 -1.6932 4.2498 H 1 <0> 0.0773 10 C6 1.6678 0.3071 5.0531 C.3 1 <0> 0.2282 11 H5 0.7276 0.5543 4.5601 H 1 <0> 0.0632 12 O1 1.7121 0.9338 6.3366 O.3 1 <0> -0.3867 13 O2 2.7598 0.7726 4.2576 O.3 1 <0> -0.3580 14 C7 2.6977 2.1651 3.9430 C.3 1 <0> 0.0827 15 C8 3.9101 2.5506 3.0931 C.3 1 <0> 0.1154 16 H6 4.8243 2.2631 3.6125 H 1 <0> 0.0797 17 C9 3.9096 4.0635 2.8595 C.3 1 <0> 0.0941 18 H7 4.0043 4.5797 3.8149 H 1 <0> 0.0731 19 C10 5.0918 4.4336 1.9584 C.3 1 <0> 0.0815 20 H8 6.0260 4.1854 2.4623 H 1 <0> 0.0780 21 C11 4.9898 3.6433 0.6502 C.3 1 <0> 0.0700 22 H9 5.8568 3.8588 0.0257 H 1 <0> 0.0725 23 C12 4.9483 2.1466 0.9692 C.3 1 <0> 0.2233 24 H10 5.8761 1.8538 1.4606 H 1 <0> 0.0619 25 O3 3.8443 1.8756 1.8352 O.3 1 <0> -0.3626 26 O4 4.7963 1.4050 -0.2428 O.3 1 <0> -0.2706 27 C13 4.8460 0.0484 -0.1475 C.2 1 <0> -0.0931 28 C14 6.0961 -0.6229 -0.1407 C.2 1 <0> 0.4140 29 O5 7.1471 -0.0071 -0.2194 O.2 1 <0> -0.4425 30 C15 6.0760 -2.0906 -0.0355 C.ar 1 <0> -0.2598 31 C16 7.2634 -2.8345 -0.0209 C.ar 1 <0> 0.2212 32 C17 7.2028 -4.2117 0.0792 C.ar 1 <0> -0.2038 33 C18 5.9712 -4.8526 0.1648 C.ar 1 <0> 0.1961 34 C19 4.7927 -4.1235 0.1514 C.ar 1 <0> -0.1790 35 C20 4.8328 -2.7409 0.0515 C.ar 1 <0> 0.1792 36 O6 3.6941 -2.0167 0.0423 O.3 1 <0> -0.2045 37 C21 3.6956 -0.6764 -0.0582 C.2 1 <0> 0.2110 38 C22 2.4049 0.0365 -0.0661 C.ar 1 <0> -0.0512 39 C23 1.4347 -0.2604 0.8952 C.ar 1 <0> -0.0548 40 C24 0.2286 0.4068 0.8858 C.ar 1 <0> -0.1387 41 C25 -0.0257 1.3739 -0.0766 C.ar 1 <0> 0.1168 42 C26 0.9370 1.6752 -1.0383 C.ar 1 <0> 0.0870 43 C27 2.1484 1.0105 -1.0352 C.ar 1 <0> -0.0685 44 O7 0.6843 2.6237 -1.9795 O.3 1 <0> -0.4896 45 O8 -1.2142 2.0326 -0.0779 O.3 1 <0> -0.4900 46 O9 5.9232 -6.2058 0.2628 O.3 1 <0> -0.4873 47 O10 8.4641 -2.2074 -0.1054 O.3 1 <0> -0.4725 48 O11 3.7966 4.0174 -0.0416 O.3 1 <0> -0.5193 49 O12 5.0581 5.8341 1.6768 O.3 1 <0> -0.5463 50 O13 2.6872 4.4488 2.2276 O.3 1 <0> -0.5266 51 O14 3.0268 -1.5395 5.8221 O.3 1 <0> -0.5364 52 O15 0.7633 -3.0989 6.3519 O.3 1 <0> -0.5361 53 O16 -0.3938 -1.3410 8.2900 O.3 1 <0> -0.5501 54 H11 0.7340 2.3801 8.3503 H 1 <0> 0.0736 55 H12 -0.0374 1.0184 9.1982 H 1 <0> 0.0780 56 H13 1.7310 1.0559 8.9989 H 1 <0> 0.0705 57 H14 2.7008 2.7464 4.8651 H 1 <0> 0.0778 58 H15 1.7835 2.3715 3.3865 H 1 <0> 0.0754 59 H16 8.1138 -4.7916 0.0911 H 1 <0> 0.1515 60 H17 3.8425 -4.6324 0.2184 H 1 <0> 0.1552 61 H18 1.6298 -1.0128 1.6451 H 1 <0> 0.1296 62 H19 -0.5202 0.1765 1.6292 H 1 <0> 0.1354 63 H20 2.8954 1.2433 -1.7797 H 1 <0> 0.1399 64 H21 0.9495 3.5165 -1.7192 H 1 <0> 0.3969 65 H22 -1.8989 1.6075 -0.6123 H 1 <0> 0.3958 66 H23 5.8804 -6.6606 -0.5895 H 1 <0> 0.4056 67 H24 8.8409 -1.9624 0.7508 H 1 <0> 0.4037 68 H25 3.6647 3.5513 -0.8785 H 1 <0> 0.3748 69 H26 5.7797 6.1387 1.1096 H 1 <0> 0.3871 70 H27 2.6183 5.3967 2.0492 H 1 <0> 0.3844 71 H28 3.7942 -1.2580 5.3054 H 1 <0> 0.3848 72 H29 0.7253 -3.6314 5.5457 H 1 <0> 0.3791 73 H30 -0.4118 -0.9051 9.1530 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 53 1 11 6 7 1 12 6 8 1 13 6 52 1 14 8 9 1 15 8 10 1 16 8 51 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 57 1 23 14 58 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 50 1 30 19 20 1 31 19 21 1 32 19 49 1 33 21 22 1 34 21 23 1 35 21 48 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 27 1 40 27 37 2 41 27 28 1 42 28 29 2 43 28 30 1 44 30 35 ar 45 30 31 ar 46 31 32 ar 47 31 47 1 48 32 33 ar 49 32 59 1 50 33 34 ar 51 33 46 1 52 34 35 ar 53 34 60 1 54 35 36 1 55 36 37 1 56 37 38 1 57 38 43 ar 58 38 39 ar 59 39 40 ar 60 39 61 1 61 40 41 ar 62 40 62 1 63 41 42 ar 64 41 45 1 65 42 43 ar 66 42 44 1 67 43 63 1 68 44 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 77 53 73 1 @MOLECULE ZINC03947430 73 77 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -1.6599 7.4231 -1.1587 C.3 1 <0> -0.1899 2 C2 -1.0495 8.4284 -0.1800 C.3 1 <0> 0.0708 3 H1 -1.1264 9.4330 -0.5957 H 1 <0> 0.1164 4 C3 -1.8032 8.3676 1.1511 C.3 1 <0> 0.0869 5 H2 -1.3958 9.1125 1.8347 H 1 <0> 0.0835 6 C4 -1.6401 6.9706 1.7579 C.3 1 <0> 0.1221 7 H3 -2.0936 6.2312 1.0980 H 1 <0> 0.0795 8 C5 -0.1474 6.6678 1.9207 C.3 1 <0> 0.0624 9 H4 -0.0207 5.6539 2.3005 H 1 <0> 0.0761 10 C6 0.5424 6.7942 0.5598 C.3 1 <0> 0.2243 11 H5 0.1284 6.0566 -0.1276 H 1 <0> 0.0665 12 O1 0.3258 8.1067 0.0376 O.3 1 <0> -0.3838 13 O2 1.9449 6.5680 0.7136 O.3 1 <0> -0.3587 14 C7 2.6697 6.5529 -0.5179 C.3 1 <0> 0.0831 15 C8 4.1524 6.3043 -0.2340 C.3 1 <0> 0.1150 16 H6 4.5163 7.0474 0.4756 H 1 <0> 0.0801 17 C9 4.9470 6.4118 -1.5382 C.3 1 <0> 0.0943 18 H7 4.8568 7.4216 -1.9386 H 1 <0> 0.0733 19 C10 6.4205 6.1026 -1.2563 C.3 1 <0> 0.0812 20 H8 6.8259 6.8469 -0.5709 H 1 <0> 0.0785 21 C11 6.5269 4.7116 -0.6237 C.3 1 <0> 0.0704 22 H9 7.5664 4.5048 -0.3691 H 1 <0> 0.0723 23 C12 5.6714 4.6698 0.6452 C.3 1 <0> 0.2226 24 H10 6.0553 5.3913 1.3664 H 1 <0> 0.0628 25 O3 4.3194 4.9966 0.3175 O.3 1 <0> -0.3627 26 O4 5.7211 3.3583 1.2104 O.3 1 <0> -0.2710 27 C13 5.0957 3.1764 2.4054 C.2 1 <0> -0.0926 28 C14 5.7595 3.5009 3.6168 C.2 1 <0> 0.4140 29 O5 6.8961 3.9463 3.6176 O.2 1 <0> -0.4429 30 C15 5.0269 3.2730 4.8725 C.ar 1 <0> -0.2608 31 C16 5.6076 3.5599 6.1150 C.ar 1 <0> 0.2215 32 C17 4.8872 3.3314 7.2723 C.ar 1 <0> -0.2030 33 C18 3.5952 2.8208 7.2018 C.ar 1 <0> 0.1961 34 C19 3.0140 2.5356 5.9765 C.ar 1 <0> -0.1800 35 C20 3.7208 2.7575 4.8042 C.ar 1 <0> 0.1795 36 O6 3.1688 2.4841 3.6035 O.3 1 <0> -0.2045 37 C21 3.8251 2.6862 2.4481 C.2 1 <0> 0.2107 38 C22 3.1471 2.3598 1.1800 C.ar 1 <0> -0.0508 39 C23 1.8475 2.8162 0.9427 C.ar 1 <0> -0.0550 40 C24 1.2155 2.5099 -0.2433 C.ar 1 <0> -0.1385 41 C25 1.8667 1.7492 -1.2042 C.ar 1 <0> 0.1168 42 C26 3.1626 1.2907 -0.9745 C.ar 1 <0> 0.0871 43 C27 3.8005 1.5889 0.2143 C.ar 1 <0> -0.0687 44 O7 3.7973 0.5451 -1.9183 O.3 1 <0> -0.4898 45 O8 1.2390 1.4502 -2.3717 O.3 1 <0> -0.4901 46 O9 2.8965 2.6002 8.3447 O.3 1 <0> -0.4862 47 O10 6.8685 4.0577 6.1817 O.3 1 <0> -0.4722 48 O11 6.0573 3.7291 -1.5489 O.3 1 <0> -0.5193 49 O12 7.1571 6.1287 -2.4805 O.3 1 <0> -0.5464 50 O13 4.4355 5.4743 -2.4876 O.3 1 <0> -0.5267 51 O14 0.4315 7.5983 2.8378 O.3 1 <0> -0.5369 52 O15 -2.2788 6.9268 3.0355 O.3 1 <0> -0.5371 53 O16 -3.1895 8.6322 0.9274 O.3 1 <0> -0.5485 54 H11 -1.5833 6.4186 -0.7426 H 1 <0> 0.0587 55 H12 -2.7089 7.6687 -1.3246 H 1 <0> 0.0828 56 H13 -1.1225 7.4660 -2.1060 H 1 <0> 0.0698 57 H14 2.5520 7.5129 -1.0206 H 1 <0> 0.0777 58 H15 2.2839 5.7585 -1.1568 H 1 <0> 0.0750 59 H16 5.3286 3.5495 8.2335 H 1 <0> 0.1517 60 H17 2.0100 2.1398 5.9346 H 1 <0> 0.1552 61 H18 1.3384 3.4084 1.6888 H 1 <0> 0.1295 62 H19 0.2113 2.8631 -0.4254 H 1 <0> 0.1352 63 H20 4.8031 1.2304 0.3954 H 1 <0> 0.1398 64 H21 4.3059 1.0662 -2.5547 H 1 <0> 0.3970 65 H22 0.7323 0.6269 -2.3462 H 1 <0> 0.3958 66 H23 3.0164 1.7146 8.7142 H 1 <0> 0.4048 67 H24 7.5562 3.3803 6.2395 H 1 <0> 0.4038 68 H25 6.0916 2.8233 -1.2119 H 1 <0> 0.3744 69 H26 8.0987 5.9342 -2.3771 H 1 <0> 0.3870 70 H27 4.8964 5.4842 -3.3377 H 1 <0> 0.3842 71 H28 1.3783 7.4682 2.9851 H 1 <0> 0.3855 72 H29 -2.2146 6.0695 3.4781 H 1 <0> 0.3787 73 H30 -3.3667 9.4999 0.5391 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 53 1 11 6 7 1 12 6 8 1 13 6 52 1 14 8 9 1 15 8 10 1 16 8 51 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 57 1 23 14 58 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 50 1 30 19 20 1 31 19 21 1 32 19 49 1 33 21 22 1 34 21 23 1 35 21 48 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 27 1 40 27 37 2 41 27 28 1 42 28 29 2 43 28 30 1 44 30 35 ar 45 30 31 ar 46 31 32 ar 47 31 47 1 48 32 33 ar 49 32 59 1 50 33 34 ar 51 33 46 1 52 34 35 ar 53 34 60 1 54 35 36 1 55 36 37 1 56 37 38 1 57 38 43 ar 58 38 39 ar 59 39 40 ar 60 39 61 1 61 40 41 ar 62 40 62 1 63 41 42 ar 64 41 45 1 65 42 43 ar 66 42 44 1 67 43 63 1 68 44 64 1 69 45 65 1 70 46 66 1 71 47 67 1 72 48 68 1 73 49 69 1 74 50 70 1 75 51 71 1 76 52 72 1 77 53 73 1 @MOLECULE ZINC01736021 29 28 0 0 0 SMALL USER_CHARGES trimethyl-(2-propanoyloxyethyl)ammonium @ATOM 1 C1 -2.1825 0.1624 -0.2374 C.3 1 <0> -0.1501 2 C2 -1.1966 1.3318 -0.2015 C.3 1 <0> -0.1152 3 C3 0.2130 0.7996 -0.1724 C.2 1 <0> 0.4607 4 O1 0.4089 -0.3926 -0.1796 O.2 1 <0> -0.4852 5 O2 1.2511 1.6501 -0.1441 O.3 1 <0> -0.3703 6 C4 2.5807 1.0671 -0.1233 C.3 1 <0> 0.0300 7 C5 3.6266 2.1833 -0.0923 C.3 1 <0> -0.0010 8 N1 3.5342 2.9057 1.1834 N.4 1 <0> -0.2720 9 C6 3.6469 1.9523 2.2953 C.3 1 <0> -0.0544 10 C7 4.6222 3.8890 1.2693 C.3 1 <0> -0.0453 11 C8 2.2410 3.5982 1.2614 C.3 1 <0> -0.0473 12 H1 -2.0022 -0.4377 -1.1293 H 1 <0> 0.0678 13 H2 -2.0457 -0.4555 0.6500 H 1 <0> 0.0666 14 H3 -3.2021 0.5473 -0.2585 H 1 <0> 0.0789 15 H4 -1.3769 1.9318 0.6904 H 1 <0> 0.1088 16 H5 -1.3334 1.9497 -1.0890 H 1 <0> 0.1123 17 H6 2.6896 0.4424 0.7633 H 1 <0> 0.0972 18 H7 2.7247 0.4588 -1.0163 H 1 <0> 0.1166 19 H8 4.6222 1.7512 -0.1939 H 1 <0> 0.1493 20 H9 3.4449 2.8745 -0.9153 H 1 <0> 0.1415 21 H10 4.6064 1.4385 2.2375 H 1 <0> 0.1244 22 H11 3.5783 2.4884 3.2419 H 1 <0> 0.1264 23 H12 2.8396 1.2227 2.2316 H 1 <0> 0.1198 24 H13 4.5386 4.5964 0.4443 H 1 <0> 0.1231 25 H14 4.5536 4.4250 2.2159 H 1 <0> 0.1241 26 H15 5.5817 3.3751 1.2115 H 1 <0> 0.1220 27 H16 1.4447 2.8666 1.3981 H 1 <0> 0.1299 28 H17 2.2489 4.2886 2.1048 H 1 <0> 0.1185 29 H18 2.0700 4.1534 0.3391 H 1 <0> 0.1230 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 17 1 13 6 18 1 14 7 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE ZINC00158582 13 13 0 0 0 SMALL USER_CHARGES pyridine-2-carbaldehyde @ATOM 1 C1 -1.1642 -2.0980 0.0014 C.ar 1 <0> -0.0864 2 C2 0.0707 -2.7277 -0.0142 C.ar 1 <0> -0.1448 3 C3 1.2257 -1.9606 -0.0211 C.ar 1 <0> 0.0944 4 N1 1.1646 -0.6475 -0.0181 N.ar 1 <0> -0.4383 5 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0239 6 C5 -1.2000 -0.7128 0.0097 C.ar 1 <0> -0.1244 7 C6 -0.0179 1.4713 0.0101 C.2 1 <0> 0.3852 8 O1 1.0234 2.0916 0.0035 O.2 1 <0> -0.4274 9 H1 -2.0778 -2.6740 0.0074 H 1 <0> 0.1428 10 H2 0.1325 -3.8059 -0.0213 H 1 <0> 0.1420 11 H3 2.1890 -2.4487 -0.0332 H 1 <0> 0.1633 12 H4 -2.1445 -0.1893 0.0215 H 1 <0> 0.1465 13 H5 -0.9605 1.9985 0.0175 H 1 <0> 0.1233 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 12 1 12 7 8 2 13 7 13 1 @MOLECULE ZINC03947431 52 55 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -0.9568 -5.0202 -0.0123 C.ar 1 <0> -0.0710 2 C2 -0.8619 -6.3955 -0.0201 C.ar 1 <0> -0.1309 3 C3 0.3830 -7.0082 -0.0358 C.ar 1 <0> 0.1089 4 C4 1.5438 -6.2359 -0.0443 C.ar 1 <0> 0.0794 5 C5 1.4563 -4.8575 -0.0419 C.ar 1 <0> -0.0908 6 C6 0.2022 -4.2400 -0.0203 C.ar 1 <0> -0.0644 7 C7 0.1028 -2.7684 -0.0120 C.2 1 <0> 0.2051 8 C8 -1.1312 -2.1961 0.0030 C.2 1 <0> -0.3047 9 C9 -1.2460 -0.7858 0.0103 C.2 1 <0> 0.4249 10 O1 -2.3368 -0.2386 0.0241 O.2 1 <0> -0.4554 11 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2861 12 C11 -0.0169 1.3964 0.0097 C.ar 1 <0> 0.2419 13 C12 1.1769 2.0935 0.0021 C.ar 1 <0> -0.2439 14 C13 2.3866 1.4074 -0.0141 C.ar 1 <0> 0.2102 15 C14 2.4126 0.0215 -0.0213 C.ar 1 <0> -0.1850 16 C15 1.2258 -0.6949 -0.0134 C.ar 1 <0> 0.2016 17 O2 1.2336 -2.0448 -0.0199 O.3 1 <0> -0.2169 18 O3 3.5531 2.1017 -0.0223 O.3 1 <0> -0.2834 19 C16 3.4595 3.5276 -0.0141 C.3 1 <0> 0.2219 20 H1 2.7683 3.8509 -0.7925 H 1 <0> 0.0749 21 C17 4.8417 4.1315 -0.2757 C.3 1 <0> 0.0668 22 H2 5.1886 3.8326 -1.2649 H 1 <0> 0.0757 23 C18 4.7447 5.6586 -0.2057 C.3 1 <0> 0.0795 24 H3 4.0815 6.0182 -0.9924 H 1 <0> 0.0816 25 C19 4.1836 6.0614 1.1615 C.3 1 <0> 0.0898 26 H4 4.0592 7.1436 1.1997 H 1 <0> 0.0770 27 C20 2.8267 5.3829 1.3675 C.3 1 <0> 0.1116 28 H5 2.1272 5.7307 0.6074 H 1 <0> 0.0827 29 O4 2.9826 3.9665 1.2594 O.3 1 <0> -0.3617 30 C21 2.2871 5.7324 2.7559 C.3 1 <0> 0.0897 31 O5 0.9709 5.1961 2.9043 O.3 1 <0> -0.5689 32 O6 5.0865 5.6479 2.1890 O.3 1 <0> -0.5284 33 O7 6.0441 6.2284 -0.3759 O.3 1 <0> -0.5448 34 O8 5.7614 3.6655 0.7138 O.3 1 <0> -0.5199 35 O9 -1.1984 2.0640 0.0189 O.3 1 <0> -0.4734 36 O10 2.7622 -6.8398 -0.0601 O.3 1 <0> -0.4829 37 O11 0.4710 -8.3638 -0.0433 O.3 1 <0> -0.4848 38 H6 -1.9270 -4.5459 0.0003 H 1 <0> 0.1450 39 H7 -1.7586 -6.9974 -0.0135 H 1 <0> 0.1465 40 H8 2.3546 -4.2581 -0.0530 H 1 <0> 0.1469 41 H9 -2.0170 -2.8139 0.0093 H 1 <0> 0.1641 42 H10 1.1702 3.1735 0.0079 H 1 <0> 0.1481 43 H11 3.3580 -0.5005 -0.0329 H 1 <0> 0.1554 44 H12 2.9408 5.3069 3.5174 H 1 <0> 0.0705 45 H13 2.2531 6.8158 2.8704 H 1 <0> 0.0659 46 H14 0.5659 5.3797 3.7629 H 1 <0> 0.3852 47 H15 5.9688 6.0371 2.1173 H 1 <0> 0.3861 48 H16 6.4628 6.0081 -1.2192 H 1 <0> 0.3877 49 H17 5.8687 2.7046 0.7296 H 1 <0> 0.3822 50 H18 -1.5366 2.2527 0.9050 H 1 <0> 0.4053 51 H19 3.1053 -7.0102 -0.9480 H 1 <0> 0.3914 52 H20 0.4875 -8.7520 -0.9289 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC03947433 52 55 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 6.0218 1.6706 -0.0477 C.ar 1 <0> -0.0711 2 C2 7.1899 0.9386 -0.0634 C.ar 1 <0> -0.1309 3 C3 7.1433 -0.4484 -0.0709 C.ar 1 <0> 0.1089 4 C4 5.9149 -1.1080 -0.0617 C.ar 1 <0> 0.0793 5 C5 4.7407 -0.3810 -0.0401 C.ar 1 <0> -0.0908 6 C6 4.7875 1.0162 -0.0389 C.ar 1 <0> -0.0643 7 C7 3.5365 1.7977 -0.0222 C.2 1 <0> 0.2050 8 C8 3.6136 3.1558 -0.0156 C.2 1 <0> -0.3046 9 C9 2.4241 3.9220 -0.0001 C.2 1 <0> 0.4249 10 O1 2.4559 5.1420 0.0058 O.2 1 <0> -0.4551 11 C10 1.1463 3.1898 0.0082 C.ar 1 <0> -0.2858 12 C11 -0.0797 3.8667 0.0232 C.ar 1 <0> 0.2422 13 C12 -1.2573 3.1424 0.0301 C.ar 1 <0> -0.2436 14 C13 -1.2225 1.7521 0.0174 C.ar 1 <0> 0.2093 15 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1848 16 C15 1.1786 1.7848 0.0004 C.ar 1 <0> 0.2016 17 O2 2.3653 1.1416 -0.0148 O.3 1 <0> -0.2169 18 O3 -2.3847 1.0506 0.0191 O.3 1 <0> -0.2845 19 C16 -3.5981 1.8053 0.0289 C.3 1 <0> 0.2257 20 H1 -3.5543 2.5537 0.8203 H 1 <0> 0.0789 21 C17 -4.7813 0.8665 0.2786 C.3 1 <0> 0.0628 22 H2 -4.8016 0.0937 -0.4898 H 1 <0> 0.0948 23 C18 -6.0826 1.6731 0.2279 C.3 1 <0> 0.0865 24 H3 -6.0840 2.4136 1.0278 H 1 <0> 0.0778 25 C19 -6.1786 2.3818 -1.1267 C.3 1 <0> 0.0865 26 H4 -7.0745 3.0022 -1.1505 H 1 <0> 0.0892 27 C20 -4.9414 3.2621 -1.3221 C.3 1 <0> 0.1088 28 H5 -4.9153 4.0296 -0.5485 H 1 <0> 0.0883 29 O4 -3.7654 2.4552 -1.2328 O.3 1 <0> -0.3671 30 C21 -5.0006 3.9270 -2.6988 C.3 1 <0> 0.0892 31 O5 -3.9069 4.8365 -2.8359 O.3 1 <0> -0.5679 32 O6 -6.2422 1.4088 -2.1713 O.3 1 <0> -0.5453 33 O7 -7.1970 0.7929 0.3870 O.3 1 <0> -0.5526 34 O8 -4.6458 0.2592 1.5650 O.3 1 <0> -0.5567 35 O9 -0.1116 5.2234 0.0312 O.3 1 <0> -0.4732 36 O10 5.8731 -2.4673 -0.0686 O.3 1 <0> -0.4830 37 O11 8.2972 -1.1650 -0.0868 O.3 1 <0> -0.4848 38 H6 6.0610 2.7499 -0.0427 H 1 <0> 0.1450 39 H7 8.1434 1.4456 -0.0703 H 1 <0> 0.1465 40 H8 3.7887 -0.8908 -0.0288 H 1 <0> 0.1469 41 H9 4.5760 3.6458 -0.0219 H 1 <0> 0.1642 42 H10 -2.2065 3.6574 0.0416 H 1 <0> 0.1479 43 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1555 44 H12 -4.9376 3.1635 -3.4741 H 1 <0> 0.0704 45 H13 -5.9400 4.4706 -2.7996 H 1 <0> 0.0679 46 H14 -3.8812 5.2953 -3.6868 H 1 <0> 0.3861 47 H15 -7.0032 0.8153 -2.1102 H 1 <0> 0.3904 48 H16 -7.2005 0.3101 1.2248 H 1 <0> 0.3967 49 H17 -3.8396 -0.2645 1.6698 H 1 <0> 0.3949 50 H18 -0.1288 5.6217 -0.8498 H 1 <0> 0.4052 51 H19 5.8702 -2.8652 0.8127 H 1 <0> 0.3914 52 H20 8.6403 -1.3776 0.7919 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC04916688 29 30 0 0 0 SMALL USER_CHARGES 2-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]acetic acid @ATOM 1 C1 1.1542 6.1043 2.4938 C.ar 1 <0> -0.1068 2 C2 1.1502 5.4630 1.2706 C.ar 1 <0> -0.1245 3 C3 1.1655 4.0770 1.2140 C.ar 1 <0> 0.1268 4 C4 1.1795 3.3352 2.3862 C.ar 1 <0> -0.1729 5 C5 1.1884 3.9768 3.6093 C.ar 1 <0> -0.1019 6 C6 1.1736 5.3626 3.6657 C.ar 1 <0> 0.0670 7 O1 1.1775 5.9941 4.8700 O.3 1 <0> -0.4981 8 O2 1.1611 3.4456 0.0099 O.3 1 <0> -0.2420 9 C7 1.1765 2.0867 0.0020 C.ar 1 <0> 0.1194 10 C8 -0.0167 1.3778 0.0096 C.ar 1 <0> -0.1033 11 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0535 12 C10 1.2080 -0.6803 -0.0131 C.ar 1 <0> -0.0128 13 C11 2.3982 0.0233 -0.0203 C.ar 1 <0> -0.0532 14 C12 2.3855 1.4052 -0.0127 C.ar 1 <0> -0.1030 15 I1 4.1895 2.4704 -0.0242 I 1 <0> -0.0218 16 C13 1.2251 -2.1872 -0.0214 C.3 1 <0> -0.1350 17 C14 1.2173 -2.6819 -1.4449 C.2 1 <0> 0.4661 18 O3 1.1996 -1.8919 -2.3589 O.co2 1 <0> -0.6273 19 I2 -1.8445 2.4015 0.0238 I 1 <0> -0.0228 20 H1 1.1420 7.1834 2.5379 H 1 <0> 0.1346 21 H2 1.1355 6.0406 0.3581 H 1 <0> 0.1365 22 H3 1.1873 2.2561 2.3424 H 1 <0> 0.1282 23 H4 1.2031 3.3993 4.5219 H 1 <0> 0.1301 24 H5 0.2954 6.1666 5.2265 H 1 <0> 0.3852 25 H6 -0.9261 -0.5562 0.0076 H 1 <0> 0.1392 26 H7 3.3387 -0.5075 -0.0314 H 1 <0> 0.1393 27 H8 2.1240 -2.5431 0.4820 H 1 <0> 0.0848 28 H9 0.3443 -2.5635 0.4989 H 1 <0> 0.0847 29 O4 1.2299 -4.0002 -1.6974 O.co2 1 <0> -0.7633 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 24 1 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 19 1 19 11 12 ar 20 11 25 1 21 12 13 ar 22 12 16 1 23 13 14 ar 24 13 26 1 25 14 15 1 26 16 17 1 27 16 27 1 28 16 28 1 29 17 18 2 30 17 29 1 @MOLECULE ZINC03947434 52 55 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -2.4087 -0.4292 0.0052 C.ar 1 <0> -0.0713 2 C2 -3.5813 -1.1540 0.0130 C.ar 1 <0> -0.1308 3 C3 -4.8051 -0.4998 0.0224 C.ar 1 <0> 0.1086 4 C4 -4.8545 0.8936 0.0297 C.ar 1 <0> 0.0792 5 C5 -3.6836 1.6262 0.0282 C.ar 1 <0> -0.0909 6 C6 -2.4506 0.9673 0.0188 C.ar 1 <0> -0.0640 7 C7 -1.1970 1.7446 0.0172 C.2 1 <0> 0.2045 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.3048 9 C9 1.2002 1.8048 0.0003 C.2 1 <0> 0.4245 10 O1 2.2808 1.2377 -0.0134 O.2 1 <0> -0.4557 11 C10 1.1075 3.2746 0.0090 C.ar 1 <0> -0.2858 12 C11 2.2563 4.0758 0.0018 C.ar 1 <0> 0.2413 13 C12 2.1266 5.4521 0.0099 C.ar 1 <0> -0.2428 14 C13 0.8638 6.0348 0.0255 C.ar 1 <0> 0.2059 15 C14 -0.2773 5.2478 0.0328 C.ar 1 <0> -0.1865 16 C15 -0.1673 3.8659 0.0244 C.ar 1 <0> 0.1997 17 O2 -1.2685 3.0852 0.0304 O.3 1 <0> -0.2176 18 O3 0.7477 7.3873 0.0334 O.3 1 <0> -0.3102 19 C16 1.9606 8.1427 0.0252 C.3 1 <0> 0.2128 20 H1 2.5727 7.8384 -0.8238 H 1 <0> 0.1202 21 C17 1.6328 9.6336 -0.0900 C.3 1 <0> 0.0665 22 H2 2.5584 10.2074 -0.1381 H 1 <0> 0.1043 23 C18 0.8237 10.0668 1.1364 C.3 1 <0> 0.0838 24 H3 -0.1248 9.5300 1.1556 H 1 <0> 0.0825 25 C19 1.6233 9.7436 2.4022 C.3 1 <0> 0.0900 26 H4 1.0317 9.9978 3.2817 H 1 <0> 0.0853 27 C20 1.9515 8.2484 2.4212 C.3 1 <0> 0.1001 28 H5 1.0262 7.6735 2.4587 H 1 <0> 0.0896 29 O4 2.6774 7.9063 1.2387 O.3 1 <0> -0.3512 30 C21 2.8017 7.9281 3.6523 C.3 1 <0> 0.0885 31 O5 3.0101 6.5167 3.7332 O.3 1 <0> -0.5645 32 O6 2.8364 10.4988 2.4066 O.3 1 <0> -0.5486 33 O7 0.5760 11.4728 1.0734 O.3 1 <0> -0.5587 34 O8 0.8661 9.8639 -1.2737 O.3 1 <0> -0.5504 35 O9 3.4876 3.5052 -0.0125 O.3 1 <0> -0.4708 36 O10 -6.0556 1.5313 0.0389 O.3 1 <0> -0.4830 37 O11 -5.9577 -1.2188 0.0248 O.3 1 <0> -0.4848 38 H6 -1.4576 -0.9408 -0.0066 H 1 <0> 0.1450 39 H7 -3.5474 -2.2334 0.0074 H 1 <0> 0.1464 40 H8 -3.7205 2.7055 0.0339 H 1 <0> 0.1467 41 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1637 42 H10 3.0079 6.0764 0.0044 H 1 <0> 0.1536 43 H11 -1.2526 5.7115 0.0446 H 1 <0> 0.1531 44 H12 3.7640 8.4335 3.5708 H 1 <0> 0.0685 45 H13 2.2859 8.2712 4.5492 H 1 <0> 0.0641 46 H14 3.5426 6.2407 4.4917 H 1 <0> 0.3847 47 H15 2.7036 11.4565 2.3904 H 1 <0> 0.3894 48 H16 0.0787 11.7499 0.2918 H 1 <0> 0.3949 49 H17 1.3164 9.6073 -2.0901 H 1 <0> 0.3882 50 H18 3.8361 3.3440 -0.9000 H 1 <0> 0.4013 51 H19 -6.4072 1.7206 -0.8419 H 1 <0> 0.3913 52 H20 -6.2961 -1.4224 -0.8579 H 1 <0> 0.3942 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC00049154 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1000 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.1046 3 C3 -2.1115 1.7950 -1.1564 C.ar 1 <0> 0.0742 4 C4 -2.7717 2.2565 -2.2909 C.ar 1 <0> -0.0709 5 C5 -2.0282 2.4885 -3.4366 C.ar 1 <0> -0.1189 6 C6 -0.6656 2.2557 -3.4156 C.ar 1 <0> 0.1173 7 N1 -0.0697 1.8229 -2.3220 N.ar 1 <0> -0.4637 8 C7 -2.6970 2.9882 -4.6912 C.3 1 <0> 0.1224 9 O1 -1.7196 3.1457 -5.7217 O.3 1 <0> -0.5687 10 C8 -4.2592 2.4977 -2.2739 C.3 1 <0> 0.1154 11 O2 -4.5188 3.8448 -1.8740 O.3 1 <0> -0.5659 12 O3 -2.7992 1.5528 -0.0094 O.3 1 <0> -0.4850 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0815 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0791 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0762 16 H4 -0.0808 2.4344 -4.3058 H 1 <0> 0.1714 17 H5 -3.4507 2.2692 -5.0122 H 1 <0> 0.0632 18 H6 -3.1725 3.9485 -4.4917 H 1 <0> 0.0689 19 H7 -2.0800 3.4653 -6.5601 H 1 <0> 0.3891 20 H8 -4.6659 2.3299 -3.2712 H 1 <0> 0.0602 21 H9 -4.7304 1.8123 -1.5694 H 1 <0> 0.0694 22 H10 -5.4583 4.0711 -1.8408 H 1 <0> 0.3863 23 H11 -2.8599 2.3160 0.5814 H 1 <0> 0.3941 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 ar 6 2 7 ar 7 3 12 1 8 3 4 ar 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE ZINC00049153 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0612 1.5261 0.0180 C.3 1 <0> -0.1132 2 C2 0.1731 0.0235 -0.0084 C.2 1 <0> 0.0481 3 C3 0.2013 -0.6658 -1.1777 C.2 1 <0> -0.1453 4 S1 0.3393 -2.3392 -0.5700 S.3 1 <0> 0.4232 5 C4 0.3461 -1.9874 1.0759 C.2 1 <0> -0.0003 6 N1 0.2536 -0.6812 1.1026 N.pl3 1 <0> -0.3608 7 C5 0.2335 0.0104 2.3939 C.3 1 <0> 0.1215 8 C6 0.4731 -0.9844 3.5003 C.ar 1 <0> -0.3518 9 C7 -0.5850 -1.5588 4.1772 C.ar 1 <0> 0.2243 10 N2 -0.3371 -2.4299 5.1450 N.ar 1 <0> -0.5494 11 C8 0.8993 -2.7529 5.4674 C.ar 1 <0> 0.4008 12 N3 1.9381 -2.2294 4.8489 N.ar 1 <0> -0.5697 13 C9 1.7701 -1.3528 3.8629 C.ar 1 <0> 0.4713 14 N4 2.8646 -0.8091 3.2104 N.pl3 1 <0> -0.8293 15 C10 1.1312 -3.7483 6.5749 C.3 1 <0> -0.1002 16 C11 0.1347 -0.1592 -2.5954 C.3 1 <0> -0.0463 17 C12 1.5503 0.1203 -3.1042 C.3 1 <0> 0.0802 18 O1 1.4871 0.6007 -4.4485 O.3 1 <0> -0.5657 19 H1 1.0569 1.9633 0.0927 H 1 <0> 0.1058 20 H2 -0.4192 1.8708 -0.8977 H 1 <0> 0.1135 21 H3 -0.5349 1.8310 0.8780 H 1 <0> 0.0954 22 H4 0.4143 -2.6723 1.9082 H 1 <0> 0.2497 23 H5 1.0158 0.7692 2.4119 H 1 <0> 0.1255 24 H6 -0.7370 0.4856 2.5365 H 1 <0> 0.1385 25 H7 -1.6021 -1.3009 3.9213 H 1 <0> 0.1748 26 H8 2.7333 -0.1671 2.4953 H 1 <0> 0.4067 27 H9 3.7623 -1.0706 3.4686 H 1 <0> 0.4212 28 H10 1.1654 -4.7547 6.1576 H 1 <0> 0.0994 29 H11 2.0772 -3.5277 7.0694 H 1 <0> 0.0952 30 H12 0.3188 -3.6825 7.2986 H 1 <0> 0.0985 31 H13 -0.3369 -0.9111 -3.2281 H 1 <0> 0.1135 32 H14 -0.4504 0.7600 -2.6257 H 1 <0> 0.1204 33 H15 2.0219 0.8722 -2.4715 H 1 <0> 0.0545 34 H16 2.1354 -0.7988 -3.0739 H 1 <0> 0.0529 35 H17 2.3505 0.7991 -4.8363 H 1 <0> 0.3970 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 5 6 2 11 5 22 1 12 6 7 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 25 1 20 10 11 ar 21 11 12 ar 22 11 15 1 23 12 13 ar 24 13 14 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 18 1 34 17 33 1 35 17 34 1 36 18 35 1 @MOLECULE ZINC12370865 29 28 0 0 0 SMALL USER_CHARGES (Z)-8-methylnon-6-enoic acid @ATOM 1 C1 1.6002 1.2818 0.2928 C.3 1 <0> -0.1436 2 C2 0.0970 1.0908 0.0810 C.3 1 <0> -0.0800 3 C3 -0.3523 1.8959 -1.1400 C.3 1 <0> -0.1408 4 C4 -0.6470 1.5705 1.3006 C.2 1 <0> -0.1654 5 C5 -1.2815 0.7124 2.0603 C.2 1 <0> -0.1466 6 C6 -1.1286 -0.7669 1.8165 C.3 1 <0> -0.1031 7 C7 -0.6795 -1.4529 3.1083 C.3 1 <0> -0.1124 8 C8 -0.5243 -2.9547 2.8608 C.3 1 <0> -0.0987 9 C9 -0.0752 -3.6407 4.1525 C.3 1 <0> -0.1581 10 C10 0.0777 -5.1200 3.9087 C.2 1 <0> 0.4571 11 O1 -0.1492 -5.5785 2.8141 O.co2 1 <0> -0.6425 12 H1 1.8128 2.3383 0.4559 H 1 <0> 0.0513 13 H2 1.9204 0.7082 1.1626 H 1 <0> 0.0569 14 H3 2.1384 0.9348 -0.5893 H 1 <0> 0.0536 15 H4 -0.1156 0.0343 -0.0821 H 1 <0> 0.0860 16 H5 0.1858 1.5490 -2.0221 H 1 <0> 0.0541 17 H6 -1.4232 1.7599 -1.2908 H 1 <0> 0.0532 18 H7 -0.1397 2.9525 -0.9768 H 1 <0> 0.0514 19 H8 -0.6571 2.6216 1.5483 H 1 <0> 0.1038 20 H9 -1.9142 1.0651 2.8614 H 1 <0> 0.1060 21 H10 -2.0841 -1.1832 1.4973 H 1 <0> 0.0683 22 H11 -0.3825 -0.9318 1.0392 H 1 <0> 0.0753 23 H12 0.2759 -1.0366 3.4275 H 1 <0> 0.0566 24 H13 -1.4256 -1.2880 3.8856 H 1 <0> 0.0565 25 H14 -1.4797 -3.3710 2.5415 H 1 <0> 0.0592 26 H15 0.2218 -3.1196 2.0835 H 1 <0> 0.0589 27 H16 0.8803 -3.2244 4.4718 H 1 <0> 0.0614 28 H17 -0.8213 -3.4758 4.9299 H 1 <0> 0.0615 29 O2 0.4660 -5.9282 4.9076 O.co2 1 <0> -0.7798 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 19 1 13 5 6 1 14 5 20 1 15 6 7 1 16 6 21 1 17 6 22 1 18 7 8 1 19 7 23 1 20 7 24 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 10 1 25 9 27 1 26 9 28 1 27 10 11 2 28 10 29 1 @MOLECULE ZINC02557556 29 28 0 0 0 SMALL USER_CHARGES (E)-8-methylnon-6-enoic acid @ATOM 1 C1 -1.4179 2.9131 1.2739 C.3 1 <0> -0.1436 2 C2 -1.3309 2.0415 0.0195 C.3 1 <0> -0.0668 3 C3 -1.4298 2.9267 -1.2245 C.3 1 <0> -0.1430 4 C4 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1680 5 C5 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1440 6 C6 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.0935 7 C7 1.3696 -1.7171 1.1615 C.3 1 <0> -0.1143 8 C8 2.7049 -2.4640 1.1447 C.3 1 <0> -0.0992 9 C9 2.7573 -3.4414 2.3206 C.3 1 <0> -0.1581 10 C10 4.0724 -4.1770 2.3041 C.2 1 <0> 0.4570 11 O1 4.8845 -3.9436 1.4404 O.co2 1 <0> -0.6426 12 H1 -0.5991 3.6326 1.2739 H 1 <0> 0.0544 13 H2 -2.3692 3.4452 1.2813 H 1 <0> 0.0527 14 H3 -1.3475 2.2825 2.1601 H 1 <0> 0.0556 15 H4 -2.1497 1.3220 0.0194 H 1 <0> 0.0696 16 H5 -1.3678 2.3057 -2.1182 H 1 <0> 0.0541 17 H6 -2.3810 3.4588 -1.2171 H 1 <0> 0.0528 18 H7 -0.6110 3.6462 -1.2245 H 1 <0> 0.0543 19 H8 0.9122 1.8585 0.0033 H 1 <0> 0.1067 20 H9 -0.9258 -0.5567 0.0079 H 1 <0> 0.1049 21 H10 1.4134 -1.2911 -0.9498 H 1 <0> 0.0707 22 H11 2.1349 -0.0241 0.0711 H 1 <0> 0.0646 23 H12 1.2735 -1.1657 2.0968 H 1 <0> 0.0569 24 H13 0.5519 -2.4327 1.0758 H 1 <0> 0.0571 25 H14 2.8010 -3.0154 0.2094 H 1 <0> 0.0593 26 H15 3.5226 -1.7484 1.2303 H 1 <0> 0.0590 27 H16 2.6611 -2.8900 3.2560 H 1 <0> 0.0615 28 H17 1.9396 -4.1570 2.2350 H 1 <0> 0.0616 29 O2 4.3417 -5.0917 3.2489 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 19 1 13 5 6 1 14 5 20 1 15 6 7 1 16 6 21 1 17 6 22 1 18 7 8 1 19 7 23 1 20 7 24 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 10 1 25 9 27 1 26 9 28 1 27 10 11 2 28 10 29 1 @MOLECULE ZINC03830897 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0715 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1587 3 C3 0.8250 -0.4964 -1.1902 C.3 1 <0> 0.0707 4 O1 2.1270 0.0909 -1.1453 O.3 1 <0> -0.5288 5 O2 0.5895 -0.4792 1.2150 O.3 1 <0> -0.7326 6 P1 -0.1934 -1.4244 2.2569 P.3 1 <0> 2.1224 7 O3 -1.5387 -0.7389 2.6749 O.2 1 <0> -1.1896 8 O4 -0.4984 -2.8050 1.5822 O.3 1 <0> -1.1884 9 O5 0.6951 -1.6491 3.5276 O.3 1 <0> -1.1677 10 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5290 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0304 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0482 13 H3 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0673 14 H4 0.9143 -1.5819 -1.1466 H 1 <0> 0.0488 15 H5 0.3288 -0.2096 -2.1174 H 1 <0> 0.0302 16 H6 2.7047 -0.1774 -1.8729 H 1 <0> 0.3439 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3439 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 5 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 16 1 12 5 6 1 13 6 7 2 14 6 8 1 15 6 9 1 16 10 17 1 @MOLECULE ZINC00901972 20 21 0 0 0 SMALL USER_CHARGES 5,6-dihydroxy-1H-indole-2-carboxylic acid @ATOM 1 C1 0.0226 -0.6886 1.1840 C.ar 1 <0> -0.0824 2 C2 0.0416 -2.0916 1.1786 C.ar 1 <0> -0.0973 3 C3 0.0646 -3.0636 2.2059 C.2 1 <0> -0.1790 4 C4 0.0757 -4.2900 1.6171 C.2 1 <0> 0.0750 5 N1 0.0606 -4.1320 0.2429 N.pl3 1 <0> -0.5595 6 H1 0.0639 -4.8505 -0.4087 H 1 <0> 0.4233 7 C5 0.0395 -2.7866 -0.0468 C.ar 1 <0> 0.0907 8 C6 0.0185 -2.0726 -1.2410 C.ar 1 <0> -0.1354 9 C7 -0.0059 -0.6921 -1.2159 C.ar 1 <0> 0.0850 10 C8 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0451 11 O1 -0.0164 1.3563 0.0095 O.3 1 <0> -0.4900 12 O2 -0.0320 0.0033 -2.3832 O.3 1 <0> -0.4883 13 C9 0.0995 -5.5744 2.3260 C.2 1 <0> 0.5090 14 O3 0.1109 -5.5977 3.5417 O.co2 1 <0> -0.6082 15 H2 0.0238 -0.1511 2.1208 H 1 <0> 0.1306 16 H3 0.0723 -2.8672 3.2678 H 1 <0> 0.1489 17 H4 0.0163 -2.5970 -2.1851 H 1 <0> 0.1275 18 H5 0.8616 1.7616 0.0033 H 1 <0> 0.3765 19 H6 0.8437 0.2166 -2.7336 H 1 <0> 0.3796 20 O4 0.1087 -6.7292 1.6293 O.co2 1 <0> -0.7511 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 7 ar 5 2 3 1 6 3 4 2 7 3 16 1 8 4 5 1 9 4 13 1 10 5 6 1 11 5 7 1 12 7 8 ar 13 8 9 ar 14 8 17 1 15 9 10 ar 16 9 12 1 17 10 11 1 18 11 18 1 19 12 19 1 20 13 14 2 21 13 20 1 @MOLECULE ZINC03830896 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1028 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1048 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.1055 5 O1 -1.4023 -1.9562 -0.2379 O.3 1 <0> -0.7479 6 P1 -2.7344 -2.8491 -0.3804 P.3 1 <0> 2.1272 7 O2 -3.6978 -2.5445 0.8169 O.2 1 <0> -1.1888 8 O3 -3.4526 -2.5040 -1.7294 O.3 1 <0> -1.1879 9 O4 -2.3491 -4.3676 -0.3675 O.3 1 <0> -1.1660 10 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5471 11 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5652 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0566 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0489 14 H4 -1.9910 -0.2570 0.7794 H 1 <0> 0.0391 15 H5 -1.9069 -0.0999 -0.9916 H 1 <0> 0.0409 16 H6 0.1188 -0.2046 2.0138 H 1 <0> 0.3649 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3670 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 6 7 2 13 6 8 1 14 6 9 1 15 10 16 1 16 11 17 1 @MOLECULE ZINC02556928 17 16 0 0 0 SMALL USER_CHARGES ethyl (2R)-2-hydroxybut-3-ynoate @ATOM 1 C1 3.5677 2.0652 -0.0209 C.3 1 <0> -0.1538 2 C2 2.3672 1.1168 -0.0145 C.3 1 <0> 0.0601 3 O1 1.1389 1.8910 0.0013 O.3 1 <0> -0.3507 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4413 5 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4925 6 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.2422 7 H1 -1.3548 2.6270 0.8646 H 1 <0> 0.1592 8 C5 -1.4773 2.6980 -1.2341 C.1 1 <0> -0.2474 9 C6 -1.5953 3.3027 -2.2334 C.1 1 <0> -0.1263 10 O3 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5173 11 H2 3.5429 2.6889 0.8727 H 1 <0> 0.0687 12 H3 4.4898 1.4841 -0.0328 H 1 <0> 0.0828 13 H4 3.5259 2.6984 -0.9071 H 1 <0> 0.0677 14 H5 2.4091 0.4836 0.8717 H 1 <0> 0.0738 15 H6 2.3921 0.4932 -0.9082 H 1 <0> 0.0718 16 H7 -1.7007 3.8436 -3.1272 H 1 <0> 0.2279 17 H8 -2.4388 0.3563 -0.5840 H 1 <0> 0.3924 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 3 15 9 16 1 16 10 17 1 @MOLECULE ZINC01531858 31 31 0 0 0 SMALL USER_CHARGES 2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid @ATOM 1 C1 0.0814 -2.8500 -0.0140 C.ar 1 <0> -0.0967 2 C2 0.0972 -4.2277 -0.0211 C.ar 1 <0> -0.1272 3 C3 -1.0949 -4.9392 -0.0126 C.ar 1 <0> 0.0741 4 C4 -2.3152 -4.2636 0.0027 C.ar 1 <0> 0.0761 5 C5 -2.3404 -2.8834 0.0148 C.ar 1 <0> -0.1131 6 C6 -1.1387 -2.1648 0.0013 C.ar 1 <0> -0.0388 7 C7 -1.1586 -0.6954 0.0094 C.2 1 <0> -0.0581 8 C8 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1321 9 C9 -0.0172 1.4135 0.0098 C.2 1 <0> 0.4971 10 O1 -1.0788 2.0074 0.0181 O.2 1 <0> -0.5232 11 O2 1.1421 2.1040 0.0025 O.3 1 <0> -0.3111 12 C10 1.0480 3.5299 0.0110 C.3 1 <0> 0.0717 13 H1 0.1409 3.8310 0.5351 H 1 <0> 0.0837 14 C11 2.2677 4.1173 0.7238 C.3 1 <0> -0.1396 15 C12 2.2476 3.7077 2.1739 C.2 1 <0> 0.4680 16 O3 1.3498 3.0169 2.5942 O.co2 1 <0> -0.6392 17 C13 1.0013 4.0388 -1.4067 C.2 1 <0> 0.4607 18 O4 1.0443 3.2603 -2.3297 O.co2 1 <0> -0.6382 19 O5 -3.4803 -4.9648 0.0110 O.3 1 <0> -0.4889 20 O6 -1.0729 -6.2972 -0.0187 O.3 1 <0> -0.4896 21 H2 1.0103 -2.2991 -0.0200 H 1 <0> 0.1422 22 H3 1.0393 -4.7554 -0.0329 H 1 <0> 0.1355 23 H4 -3.2845 -2.3593 0.0308 H 1 <0> 0.1391 24 H5 -2.1011 -0.1682 0.0212 H 1 <0> 0.1408 25 H6 0.9446 -0.5313 -0.0098 H 1 <0> 0.1368 26 H7 3.1777 3.7446 0.2536 H 1 <0> 0.0674 27 H8 2.2412 5.2047 0.6530 H 1 <0> 0.0918 28 H9 -3.8086 -5.1718 0.8967 H 1 <0> 0.3836 29 H10 -1.0579 -6.6943 0.8629 H 1 <0> 0.3829 30 O7 3.2271 4.1103 2.9987 O.co2 1 <0> -0.7896 31 O8 0.9120 5.3569 -1.6441 O.co2 1 <0> -0.7659 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 14 1 22 12 17 1 23 14 15 1 24 14 26 1 25 14 27 1 26 15 16 2 27 15 30 1 28 17 18 2 29 17 31 1 30 19 28 1 31 20 29 1 @MOLECULE ZINC03830895 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1028 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1049 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.1055 5 O1 -1.3977 -1.9588 0.2477 O.3 1 <0> -0.7479 6 P1 -2.7269 -2.8533 0.4061 P.3 1 <0> 2.1273 7 O2 -3.5526 -2.3482 1.6380 O.2 1 <0> -1.1892 8 O3 -3.5965 -2.7306 -0.8913 O.3 1 <0> -1.1875 9 O4 -2.3250 -4.3515 0.6256 O.3 1 <0> -1.1662 10 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5472 11 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5653 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0487 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0567 14 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0436 15 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0364 16 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3650 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3670 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 6 7 2 13 6 8 1 14 6 9 1 15 10 16 1 16 11 17 1 @MOLECULE ZINC03830893 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1115 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1493 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5140 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.4990 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7102 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1468 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1264 8 C5 -3.5501 -2.4119 -1.4141 C.3 1 <0> -0.0915 9 S1 -3.5261 -0.7446 -2.1282 S.3 1 <0> -0.1800 10 C6 -3.0343 -3.7462 0.6114 C.2 1 <0> 0.5060 11 O2 -2.0021 -4.2593 0.9884 O.2 1 <0> -0.5508 12 N2 -4.1992 -4.4148 0.7230 N.am 1 <0> -0.6870 13 C7 -4.2185 -5.7614 1.2997 C.3 1 <0> 0.0490 14 C8 -5.6323 -6.2830 1.3104 C.2 1 <0> 0.4897 15 O3 -6.5397 -5.5939 0.8765 O.co2 1 <0> -0.6899 16 O4 -5.8688 -7.3942 1.7530 O.co2 1 <0> -0.6849 17 C9 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0492 18 H2 1.9696 1.6236 0.8338 H 1 <0> 0.1338 19 C10 1.3993 3.5565 0.1316 C.2 1 <0> 0.4904 20 O5 1.4342 4.0717 1.2361 O.co2 1 <0> -0.6379 21 O6 1.3504 4.2557 -0.8660 O.co2 1 <0> -0.6702 22 N3 2.0667 1.6824 -1.2639 N.4 1 <0> -0.6154 23 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0952 24 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1147 25 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0837 26 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.1048 27 H7 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4093 28 H8 -2.9235 -3.0728 -2.0131 H 1 <0> 0.0892 29 H9 -4.5727 -2.7892 -1.4064 H 1 <0> 0.1036 30 H10 -4.0126 -0.9156 -3.3704 H 1 <0> 0.0447 31 H11 -5.0248 -4.0045 0.4215 H 1 <0> 0.4111 32 H12 -3.5920 -6.4222 0.7007 H 1 <0> 0.0692 33 H13 -3.8369 -5.7252 2.3201 H 1 <0> 0.0702 34 H14 1.5549 2.0821 -2.0362 H 1 <0> 0.4339 35 H15 3.0133 2.0317 -1.2711 H 1 <0> 0.4286 36 H16 2.0783 0.6774 -1.3524 H 1 <0> 0.4125 @BOND 1 1 2 1 2 1 17 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 27 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 28 1 17 8 29 1 18 9 30 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 31 1 23 13 14 1 24 13 32 1 25 13 33 1 26 14 15 2 27 14 16 1 28 17 18 1 29 17 19 1 30 17 22 1 31 19 20 2 32 19 21 1 33 22 34 1 34 22 35 1 35 22 36 1 @MOLECULE ZINC03830891 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1105 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1496 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5139 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.4990 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7103 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1477 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1258 8 C5 -3.5501 -2.4119 -1.4141 C.3 1 <0> -0.0936 9 S1 -3.5261 -0.7446 -2.1282 S.3 1 <0> -0.1782 10 C6 -3.0343 -3.7462 0.6114 C.2 1 <0> 0.5064 11 O2 -2.0021 -4.2593 0.9884 O.2 1 <0> -0.5524 12 N2 -4.1992 -4.4148 0.7230 N.am 1 <0> -0.6869 13 C7 -4.2185 -5.7614 1.2997 C.3 1 <0> 0.0492 14 C8 -5.6323 -6.2830 1.3104 C.2 1 <0> 0.4895 15 O3 -6.5397 -5.5939 0.8765 O.co2 1 <0> -0.6895 16 O4 -5.8688 -7.3942 1.7530 O.co2 1 <0> -0.6850 17 C9 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0502 18 H2 1.9535 1.6326 -0.8497 H 1 <0> 0.1343 19 C10 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4921 20 O5 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6766 21 O6 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6345 22 N3 2.0906 1.6690 1.2464 N.4 1 <0> -0.6143 23 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1207 24 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0897 25 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1056 26 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0822 27 H7 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4093 28 H8 -2.9235 -3.0728 -2.0131 H 1 <0> 0.0894 29 H9 -4.5727 -2.7892 -1.4064 H 1 <0> 0.1029 30 H10 -4.0126 -0.9156 -3.3704 H 1 <0> 0.0467 31 H11 -5.0248 -4.0045 0.4215 H 1 <0> 0.4113 32 H12 -3.5920 -6.4222 0.7007 H 1 <0> 0.0693 33 H13 -3.8369 -5.7252 2.3201 H 1 <0> 0.0697 34 H14 1.5937 2.0603 2.0325 H 1 <0> 0.4323 35 H15 2.1039 0.6630 1.3237 H 1 <0> 0.4121 36 H16 3.0372 2.0182 1.2392 H 1 <0> 0.4303 @BOND 1 1 2 1 2 1 17 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 27 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 28 1 17 8 29 1 18 9 30 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 31 1 23 13 14 1 24 13 32 1 25 13 33 1 26 14 15 2 27 14 16 1 28 17 18 1 29 17 19 1 30 17 22 1 31 19 20 2 32 19 21 1 33 22 34 1 34 22 35 1 35 22 36 1 @MOLECULE ZINC03870125 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1159 -0.5799 -0.3795 C.2 1 <0> -0.2959 2 C2 2.2468 0.1389 -0.6006 C.2 1 <0> 0.1592 3 N1 2.2886 1.4664 -0.2293 N.am 1 <0> -0.4969 4 C3 1.2314 2.0613 0.3473 C.2 1 <0> 0.6785 5 O1 1.3101 3.2337 0.6598 O.2 1 <0> -0.4813 6 N2 0.0883 1.3956 0.5881 N.am 1 <0> -0.6622 7 H1 -0.6575 1.8540 1.0058 H 1 <0> 0.4193 8 C4 -0.0279 0.0939 0.2526 C.2 1 <0> 0.5528 9 O2 -1.0607 -0.5113 0.4690 O.2 1 <0> -0.5546 10 C5 3.5085 2.2417 -0.4678 C.3 1 <0> 0.3035 11 H2 3.9709 1.9407 -1.4078 H 1 <0> 0.1488 12 C6 4.5000 2.0577 0.7024 C.3 1 <0> 0.0424 13 H3 5.2546 1.3127 0.4501 H 1 <0> 0.0974 14 C7 5.1483 3.4505 0.8678 C.3 1 <0> 0.0449 15 H4 6.2234 3.3940 0.6972 H 1 <0> 0.0745 16 C8 4.4717 4.3112 -0.2221 C.3 1 <0> 0.0855 17 H5 5.0825 4.3294 -1.1247 H 1 <0> 0.0849 18 O3 3.2110 3.6549 -0.4837 O.3 1 <0> -0.3222 19 C9 4.2388 5.7337 0.2910 C.3 1 <0> 0.1566 20 O4 3.7207 6.5427 -0.7669 O.3 1 <0> -0.7579 21 P1 3.3579 8.1004 -0.5824 P.3 1 <0> 2.1409 22 O5 2.3555 8.2654 0.6103 O.2 1 <0> -1.1920 23 O6 4.6655 8.9091 -0.2813 O.3 1 <0> -1.1961 24 O7 2.6995 8.6425 -1.8966 O.3 1 <0> -1.1756 25 O8 4.8759 3.9784 2.1675 O.3 1 <0> -0.5240 26 O9 3.8051 1.6813 1.8930 O.3 1 <0> -0.5356 27 C10 3.4256 -0.4978 -1.2347 C.2 1 <0> 0.5346 28 O10 3.3470 -1.6400 -1.6622 O.co2 1 <0> -0.6547 29 O11 4.4760 0.1195 -1.3300 O.co2 1 <0> -0.6581 30 H6 1.0566 -1.6197 -0.6652 H 1 <0> 0.1673 31 H7 3.5246 5.7107 1.1140 H 1 <0> 0.0552 32 H8 5.1823 6.1529 0.6403 H 1 <0> 0.0420 33 H9 5.2281 3.4427 2.8914 H 1 <0> 0.3574 34 H10 4.3800 1.5524 2.6598 H 1 <0> 0.3617 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 33 1 33 26 34 1 34 27 28 2 35 27 29 1 @MOLECULE ZINC06072047 20 20 0 0 0 SMALL USER_CHARGES 3-hydroxy-2,5-dimethyl-pyridine-4-carbaldehyde @ATOM 1 C1 3.5860 2.2628 -0.0195 C.3 1 <0> -0.1225 2 C2 2.3313 1.4282 -0.0125 C.ar 1 <0> -0.0800 3 C3 1.0903 2.0304 0.0026 C.ar 1 <0> 0.0825 4 N1 -0.0158 1.3120 0.0093 N.ar 1 <0> -0.4442 5 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0926 6 C5 1.2048 -0.6995 -0.0132 C.ar 1 <0> 0.1192 7 C6 2.4083 0.0284 -0.0208 C.ar 1 <0> -0.1790 8 C7 3.7094 -0.6588 -0.0374 C.2 1 <0> 0.3777 9 O1 3.7550 -1.8705 -0.0447 O.2 1 <0> -0.4327 10 O2 1.2181 -2.0555 -0.0202 O.3 1 <0> -0.4717 11 C8 -1.2981 -0.7660 0.0108 C.3 1 <0> -0.1048 12 H1 3.8791 2.4696 -1.0488 H 1 <0> 0.0847 13 H2 3.4003 3.2023 0.5011 H 1 <0> 0.0816 14 H3 4.3861 1.7203 0.4841 H 1 <0> 0.0751 15 H4 1.0234 3.1083 0.0086 H 1 <0> 0.1657 16 H5 4.6237 -0.0840 -0.0430 H 1 <0> 0.1137 17 H6 1.2133 -2.4443 -0.9055 H 1 <0> 0.3978 18 H7 -1.6217 -0.9442 -1.0146 H 1 <0> 0.0795 19 H8 -1.1565 -1.7203 0.5182 H 1 <0> 0.0831 20 H9 -2.0564 -0.1847 0.5354 H 1 <0> 0.0816 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 15 1 9 4 5 ar 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 10 1 14 7 8 1 15 8 9 2 16 8 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE ZINC03870126 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0301 1.2607 0.6006 C.2 1 <0> -0.2996 2 C2 1.1794 1.9843 0.6098 C.2 1 <0> 0.1649 3 N1 2.3072 1.4711 0.0044 N.am 1 <0> -0.5098 4 C3 2.2897 0.2689 -0.5945 C.2 1 <0> 0.6761 5 O1 3.3060 -0.1466 -1.1168 O.2 1 <0> -0.5150 6 N2 1.1789 -0.4877 -0.6315 N.am 1 <0> -0.6631 7 H1 1.1988 -1.3518 -1.0717 H 1 <0> 0.4177 8 C4 0.0364 -0.0524 -0.0608 C.2 1 <0> 0.5509 9 O2 -0.9704 -0.7344 -0.0925 O.2 1 <0> -0.5509 10 C5 3.5470 2.2516 0.0142 C.3 1 <0> 0.2978 11 H2 3.3219 3.3181 0.0186 H 1 <0> 0.1738 12 C6 4.4076 1.8785 1.2475 C.3 1 <0> 0.0414 13 H3 4.3438 0.8119 1.4629 H 1 <0> 0.0646 14 C7 5.8256 2.2643 0.7451 C.3 1 <0> 0.0499 15 H4 6.5886 1.6593 1.2349 H 1 <0> 0.0730 16 C8 5.7420 1.9304 -0.7599 C.3 1 <0> 0.0967 17 H5 6.1838 0.9516 -0.9465 H 1 <0> 0.0921 18 O3 4.3556 1.9174 -1.1250 O.3 1 <0> -0.3322 19 C9 6.4820 2.9967 -1.5700 C.3 1 <0> 0.1377 20 O4 6.5002 2.6204 -2.9484 O.3 1 <0> -0.7561 21 P1 7.1979 3.5133 -4.0920 P.3 1 <0> 2.1394 22 O5 6.6081 4.9642 -4.0542 O.2 1 <0> -1.1918 23 O6 8.7430 3.5710 -3.8395 O.3 1 <0> -1.1960 24 O7 6.9216 2.8737 -5.4952 O.3 1 <0> -1.1755 25 O8 6.0758 3.6565 0.9482 O.3 1 <0> -0.5243 26 O9 4.0358 2.6542 2.3886 O.3 1 <0> -0.4949 27 C10 1.2210 3.3137 1.2640 C.2 1 <0> 0.5246 28 O10 0.1945 3.8115 1.7020 O.co2 1 <0> -0.6643 29 O11 2.2818 3.9119 1.3654 O.co2 1 <0> -0.6105 30 H6 -0.8653 1.6387 1.0716 H 1 <0> 0.1698 31 H7 5.9724 3.9542 -1.4614 H 1 <0> 0.0518 32 H8 7.5049 3.0861 -1.2042 H 1 <0> 0.0409 33 H9 6.0513 3.9293 1.8756 H 1 <0> 0.3702 34 H10 4.5483 2.4544 3.1840 H 1 <0> 0.3506 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 33 1 33 26 34 1 34 27 28 2 35 27 29 1 @MOLECULE ZINC03870127 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0399 -0.5181 -0.5432 C.2 1 <0> -0.2967 2 C2 2.2147 0.1516 -0.6681 C.2 1 <0> 0.1603 3 N1 2.3332 1.4165 -0.1317 N.am 1 <0> -0.5098 4 C3 1.3080 1.9981 0.5125 C.2 1 <0> 0.6659 5 O1 1.4545 3.1146 0.9710 O.2 1 <0> -0.4827 6 N2 0.1240 1.3792 0.6636 N.am 1 <0> -0.6623 7 H1 -0.5970 1.8264 1.1337 H 1 <0> 0.4211 8 C4 -0.0676 0.1399 0.1657 C.2 1 <0> 0.5511 9 O2 -1.1375 -0.4229 0.3006 O.2 1 <0> -0.5508 10 C5 3.6005 2.1390 -0.2664 C.3 1 <0> 0.2914 11 H2 4.0922 1.8776 -1.2035 H 1 <0> 0.1680 12 C6 4.5290 1.8419 0.9386 C.3 1 <0> 0.0396 13 H3 3.9548 1.7622 1.8617 H 1 <0> 0.0707 14 C7 5.4410 3.0926 0.9614 C.3 1 <0> 0.0503 15 H4 6.3859 2.8849 0.4592 H 1 <0> 0.0838 16 C8 4.6410 4.1576 0.1866 C.3 1 <0> 0.0884 17 H5 5.1880 4.4535 -0.7086 H 1 <0> 0.0845 18 O3 3.3843 3.5643 -0.1860 O.3 1 <0> -0.3259 19 C9 4.4018 5.3785 1.0771 C.3 1 <0> 0.1542 20 O4 3.7626 6.4053 0.3161 O.3 1 <0> -0.7567 21 P1 3.3600 7.8352 0.9369 P.3 1 <0> 2.1418 22 O5 2.4615 7.6207 2.2023 O.2 1 <0> -1.1926 23 O6 4.6582 8.6121 1.3438 O.3 1 <0> -1.1966 24 O7 2.5685 8.6641 -0.1312 O.3 1 <0> -1.1763 25 O8 5.6734 3.5176 2.3058 O.3 1 <0> -0.5382 26 O9 5.2939 0.6561 0.7127 O.3 1 <0> -0.5062 27 C10 3.3593 -0.4715 -1.3742 C.2 1 <0> 0.5311 28 O10 3.2461 -1.5900 -1.8533 O.co2 1 <0> -0.6637 29 O11 4.4163 0.1333 -1.4772 O.co2 1 <0> -0.6229 30 H6 0.9205 -1.5080 -0.9583 H 1 <0> 0.1691 31 H7 3.7644 5.0974 1.9155 H 1 <0> 0.0475 32 H8 5.3563 5.7462 1.4537 H 1 <0> 0.0464 33 H9 6.1235 2.8603 2.8539 H 1 <0> 0.3637 34 H10 5.8902 0.4285 1.4391 H 1 <0> 0.3529 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 33 1 33 26 34 1 34 27 28 2 35 27 29 1 @MOLECULE ZINC03830890 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0762 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0567 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.1003 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0517 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0936 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0969 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0986 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0212 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.1759 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2490 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.1230 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3529 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.5677 14 N1 -0.6536 -3.9606 -1.2920 N.4 1 <0> -0.6245 15 O3 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5421 16 O4 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5555 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5625 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0601 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0700 20 H8 2.3611 -2.0508 -0.2487 H 1 <0> 0.4107 21 H9 -1.5788 -4.3587 -1.2328 H 1 <0> 0.4380 22 H10 -0.2206 -4.2432 -2.1584 H 1 <0> 0.4376 23 H11 -1.0144 -2.3422 2.0361 H 1 <0> 0.4058 24 H12 -2.2865 0.9461 -0.9437 H 1 <0> 0.3985 25 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3933 26 H14 -0.0970 -4.2862 -0.5159 H 1 <0> 0.4481 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC01691515 55 58 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 1.2225 0.8043 -0.4185 C.3 1 <0> -0.1986 2 C2 0.0189 -0.0013 -0.0023 C.2 1 <0> 0.3627 3 O1 -0.9574 -0.0388 -0.7121 O.2 1 <0> -0.4539 4 C3 0.0335 -0.7601 1.2996 C.3 1 <0> -0.1248 5 H1 0.5477 -0.2409 1.9822 H 1 <0> 0.0891 6 C4 -1.4143 -1.0204 1.7854 C.3 1 <0> -0.1192 7 C5 -1.5567 -2.5600 1.9325 C.3 1 <0> -0.1147 8 C6 -0.1087 -3.0206 2.1322 C.3 1 <0> -0.0786 9 H2 0.2344 -2.7987 3.1427 H 1 <0> 0.0790 10 C7 0.6464 -2.1425 1.0988 C.3 1 <0> -0.0496 11 C8 2.1273 -2.2744 1.4000 C.3 1 <0> -0.1055 12 C9 2.5147 -3.7375 1.1347 C.3 1 <0> -0.1204 13 C10 1.6825 -4.7041 1.9728 C.3 1 <0> -0.0654 14 H3 1.9195 -4.5394 3.0239 H 1 <0> 0.0668 15 C11 0.1770 -4.4800 1.7749 C.3 1 <0> -0.0710 16 H4 -0.1034 -4.6919 0.7431 H 1 <0> 0.0827 17 C12 -0.5755 -5.4123 2.7307 C.3 1 <0> -0.0818 18 C13 -0.1440 -6.8282 2.4820 C.2 1 <0> -0.1595 19 C14 1.0204 -7.1384 1.9920 C.2 1 <0> -0.0922 20 C15 2.0472 -6.1360 1.6186 C.3 1 <0> -0.0124 21 C16 3.3961 -6.5014 2.2587 C.3 1 <0> -0.1011 22 C17 3.7555 -7.9425 1.8913 C.3 1 <0> -0.1163 23 C18 2.6998 -8.8964 2.4528 C.3 1 <0> 0.1083 24 H5 2.9933 -9.9256 2.2461 H 1 <0> 0.0535 25 C19 1.3484 -8.6085 1.7920 C.3 1 <0> -0.1199 26 O2 2.5895 -8.7069 3.8648 O.3 1 <0> -0.5601 27 C20 2.2256 -6.2215 0.1014 C.3 1 <0> -0.1521 28 C21 0.3594 -2.6365 -0.3205 C.3 1 <0> -0.1558 29 H6 1.8401 0.2283 -0.9540 H 1 <0> 0.0855 30 H7 0.9008 1.6523 -1.0231 H 1 <0> 0.0847 31 H8 1.7416 1.1668 0.4688 H 1 <0> 0.0843 32 H9 -1.5788 -0.5358 2.7478 H 1 <0> 0.0676 33 H10 -2.1281 -0.6471 1.0511 H 1 <0> 0.0794 34 H11 -1.9790 -2.9965 1.0273 H 1 <0> 0.0695 35 H12 -2.1651 -2.8126 2.8009 H 1 <0> 0.0676 36 H13 2.6992 -1.6146 0.7474 H 1 <0> 0.0646 37 H14 2.3180 -2.0229 2.4433 H 1 <0> 0.0671 38 H15 2.3610 -3.9598 0.0788 H 1 <0> 0.0744 39 H16 3.5687 -3.8752 1.3756 H 1 <0> 0.0632 40 H17 -0.3483 -5.1381 3.7609 H 1 <0> 0.0717 41 H18 -1.6479 -5.3228 2.5575 H 1 <0> 0.0691 42 H19 -0.8315 -7.6260 2.7210 H 1 <0> 0.1002 43 H20 3.3093 -6.4130 3.3416 H 1 <0> 0.0710 44 H21 4.1757 -5.8294 1.8999 H 1 <0> 0.0643 45 H22 4.7298 -8.1918 2.3118 H 1 <0> 0.0680 46 H23 3.7929 -8.0410 0.8064 H 1 <0> 0.0778 47 H24 0.5757 -9.2232 2.2537 H 1 <0> 0.0699 48 H25 1.4057 -8.8301 0.7263 H 1 <0> 0.0796 49 H26 1.9366 -9.2805 4.2888 H 1 <0> 0.3748 50 H27 3.0210 -5.5442 -0.2096 H 1 <0> 0.0625 51 H28 2.4882 -7.2422 -0.1766 H 1 <0> 0.0554 52 H29 1.2948 -5.9390 -0.3904 H 1 <0> 0.0535 53 H30 0.8816 -2.0036 -1.0381 H 1 <0> 0.0496 54 H31 0.7052 -3.6650 -0.4241 H 1 <0> 0.0717 55 H32 -0.7130 -2.5928 -0.5105 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 2 36 18 42 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 27 1 41 21 22 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 24 1 48 23 25 1 49 23 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC03870128 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1339 1.2580 0.7625 C.2 1 <0> -0.3058 2 C2 1.3879 1.7595 0.9053 C.2 1 <0> 0.1779 3 N1 2.4136 1.2457 0.1401 N.am 1 <0> -0.5130 4 C3 2.1950 0.2586 -0.7442 C.2 1 <0> 0.6638 5 O1 3.1272 -0.1657 -1.3995 O.2 1 <0> -0.4835 6 N2 0.9734 -0.2734 -0.9241 N.am 1 <0> -0.6620 7 H1 0.8484 -0.9857 -1.5706 H 1 <0> 0.4198 8 C4 -0.0798 0.1775 -0.2115 C.2 1 <0> 0.5518 9 O2 -1.1864 -0.3016 -0.3718 O.2 1 <0> -0.5571 10 C5 3.7664 1.7867 0.2941 C.3 1 <0> 0.3091 11 H2 3.7393 2.8747 0.2335 H 1 <0> 0.1524 12 C6 4.3533 1.3519 1.6509 C.3 1 <0> 0.0614 13 H3 4.6600 2.2225 2.2306 H 1 <0> 0.0992 14 C7 5.5836 0.4911 1.2738 C.3 1 <0> 0.0304 15 H4 5.6563 -0.3862 1.9166 H 1 <0> 0.0734 16 C8 5.2587 0.0822 -0.1855 C.3 1 <0> 0.0950 17 H5 4.5748 -0.7664 -0.2031 H 1 <0> 0.0967 18 O3 4.6229 1.2611 -0.7337 O.3 1 <0> -0.3158 19 C9 6.5419 -0.2462 -0.9514 C.3 1 <0> 0.1541 20 O4 6.2085 -0.7307 -2.2538 O.3 1 <0> -0.7468 21 P1 7.3164 -1.1735 -3.3347 P.3 1 <0> 2.1410 22 O5 8.3233 0.0048 -3.5632 O.2 1 <0> -1.1951 23 O6 8.0916 -2.4274 -2.8044 O.3 1 <0> -1.1975 24 O7 6.6125 -1.5288 -4.6885 O.3 1 <0> -1.1748 25 O8 6.7840 1.2641 1.3323 O.3 1 <0> -0.5342 26 O9 3.4017 0.5758 2.3819 O.3 1 <0> -0.5411 27 C10 1.6515 2.8496 1.8745 C.2 1 <0> 0.5427 28 O10 0.7650 3.2260 2.6267 O.co2 1 <0> -0.6626 29 O11 2.7553 3.3719 1.9212 O.co2 1 <0> -0.6626 30 H6 -0.6854 1.6403 1.3532 H 1 <0> 0.1637 31 H7 7.1505 0.6533 -1.0431 H 1 <0> 0.0487 32 H8 7.1016 -1.0102 -0.4118 H 1 <0> 0.0377 33 H9 6.9813 1.6183 2.2102 H 1 <0> 0.3646 34 H10 3.7188 0.2753 3.2446 H 1 <0> 0.3684 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 33 1 33 26 34 1 34 27 28 2 35 27 29 1 @MOLECULE ZINC03830889 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0791 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0597 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0994 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0384 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0737 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0937 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.1180 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0253 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.1729 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2503 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.1075 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3849 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5435 14 N1 -1.5102 -2.0466 2.3893 N.4 1 <0> -0.6245 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5597 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5414 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5604 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0726 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.4236 21 H9 -2.4370 -2.4430 2.3443 H 1 <0> 0.4444 22 H10 -1.0602 -2.3398 3.2435 H 1 <0> 0.4458 23 H11 -3.2369 -2.3150 -0.8874 H 1 <0> 0.4208 24 H12 -2.0418 0.8545 -1.4541 H 1 <0> 0.4008 25 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3962 26 H14 -1.5737 -1.0398 2.3711 H 1 <0> 0.4307 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC00158556 11 11 0 0 0 SMALL USER_CHARGES furan-3-carboxylic acid @ATOM 1 C1 1.2752 -0.4267 -0.0124 C.2 1 <0> -0.1817 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0733 3 O1 -0.0161 1.3380 0.0094 O.3 1 <0> -0.1948 4 C3 1.2254 1.8322 0.0002 C.2 1 <0> -0.0094 5 C4 2.1043 0.7879 -0.0138 C.2 1 <0> -0.2123 6 C5 3.5747 0.8621 -0.0270 C.2 1 <0> 0.5148 7 O2 4.2345 -0.1585 -0.0384 O.co2 1 <0> -0.6335 8 H1 1.6207 -1.4499 -0.0209 H 1 <0> 0.1471 9 H2 -0.8693 -0.6420 0.0066 H 1 <0> 0.1956 10 H3 1.4886 2.8796 0.0030 H 1 <0> 0.2095 11 O3 4.1889 2.0617 -0.0265 O.co2 1 <0> -0.7619 @BOND 1 1 5 1 2 1 2 2 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 2 8 4 10 1 9 5 6 1 10 6 7 2 11 6 11 1 @MOLECULE ZINC32840814 67 66 0 0 0 SMALL USER_CHARGES [2-hydroxy-1-(hydroxymethyl)ethyl] octadecanoate @ATOM 1 C1 12.0007 -17.6125 -7.0341 C.3 1 <0> -0.1556 2 C2 11.9111 -16.0860 -6.9850 C.3 1 <0> -0.1267 3 C3 10.6417 -15.6734 -6.2370 C.3 1 <0> -0.1218 4 C4 10.5520 -14.1469 -6.1879 C.3 1 <0> -0.1216 5 C5 9.2827 -13.7343 -5.4399 C.3 1 <0> -0.1212 6 C6 9.1930 -12.2078 -5.3908 C.3 1 <0> -0.1211 7 C7 7.9237 -11.7952 -4.6429 C.3 1 <0> -0.1210 8 C8 7.8340 -10.2687 -4.5938 C.3 1 <0> -0.1211 9 C9 6.5647 -9.8561 -3.8458 C.3 1 <0> -0.1210 10 C10 6.4750 -8.3295 -3.7967 C.3 1 <0> -0.1212 11 C11 5.2056 -7.9170 -3.0487 C.3 1 <0> -0.1209 12 C12 5.1160 -6.3904 -2.9996 C.3 1 <0> -0.1215 13 C13 3.8466 -5.9779 -2.2516 C.3 1 <0> -0.1207 14 C14 3.7569 -4.4513 -2.2025 C.3 1 <0> -0.1208 15 C15 2.4876 -4.0388 -1.4545 C.3 1 <0> -0.1205 16 C16 2.3979 -2.5122 -1.4054 C.3 1 <0> -0.1102 17 C17 1.1286 -2.0997 -0.6575 C.3 1 <0> -0.1156 18 C18 1.0402 -0.5961 -0.6091 C.2 1 <0> 0.4573 19 O1 1.9039 0.0766 -1.1204 O.2 1 <0> -0.5142 20 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3374 21 C19 -0.0176 1.4478 0.0100 C.3 1 <0> 0.0878 22 C20 -0.7576 1.9546 -1.2295 C.3 1 <0> 0.0749 23 O3 -2.1286 1.5576 -1.1613 O.3 1 <0> -0.5616 24 C21 -0.7338 1.9412 1.2688 C.3 1 <0> 0.0936 25 O4 -2.1059 1.5448 1.2225 O.3 1 <0> -0.5618 26 H1 12.9133 -17.9091 -7.5719 H 1 <0> 0.0538 27 H2 11.1202 -18.0148 -7.5564 H 1 <0> 0.0537 28 H3 12.0330 -18.0110 -6.0093 H 1 <0> 0.0537 29 H4 12.7916 -15.6837 -6.4627 H 1 <0> 0.0605 30 H5 11.8788 -15.6874 -8.0097 H 1 <0> 0.0606 31 H6 9.7612 -16.0758 -6.7593 H 1 <0> 0.0608 32 H7 10.6740 -16.0719 -5.2122 H 1 <0> 0.0608 33 H8 11.4325 -13.7445 -5.6656 H 1 <0> 0.0607 34 H9 10.5196 -13.7483 -7.2126 H 1 <0> 0.0607 35 H10 8.4022 -14.1367 -5.9622 H 1 <0> 0.0606 36 H11 9.3150 -14.1328 -4.4151 H 1 <0> 0.0606 37 H12 10.0735 -11.8054 -4.8685 H 1 <0> 0.0606 38 H13 9.1607 -11.8092 -6.4155 H 1 <0> 0.0606 39 H14 7.0432 -12.1976 -5.1652 H 1 <0> 0.0606 40 H15 7.9560 -12.1937 -3.6181 H 1 <0> 0.0606 41 H16 8.7145 -9.8663 -4.0715 H 1 <0> 0.0605 42 H17 7.8016 -9.8701 -5.6185 H 1 <0> 0.0605 43 H18 5.6842 -10.2585 -4.3681 H 1 <0> 0.0605 44 H19 6.5970 -10.2546 -2.8210 H 1 <0> 0.0605 45 H20 7.3555 -7.9271 -3.2744 H 1 <0> 0.0605 46 H21 6.4427 -7.9309 -4.8214 H 1 <0> 0.0606 47 H22 4.3251 -8.3194 -3.5710 H 1 <0> 0.0606 48 H23 5.2379 -8.3156 -2.0240 H 1 <0> 0.0606 49 H24 5.9965 -5.9881 -2.4773 H 1 <0> 0.0609 50 H25 5.0837 -5.9918 -4.0243 H 1 <0> 0.0609 51 H26 2.9661 -6.3803 -2.7739 H 1 <0> 0.0614 52 H27 3.8789 -6.3765 -1.2269 H 1 <0> 0.0614 53 H28 4.6374 -4.0489 -1.6802 H 1 <0> 0.0626 54 H29 3.7245 -4.0527 -3.2272 H 1 <0> 0.0626 55 H30 1.6071 -4.4412 -1.9768 H 1 <0> 0.0651 56 H31 2.5200 -4.4374 -0.4298 H 1 <0> 0.0650 57 H32 3.2784 -2.1098 -0.8831 H 1 <0> 0.0720 58 H33 2.3656 -2.1136 -2.4301 H 1 <0> 0.0718 59 H34 0.2481 -2.5021 -1.1798 H 1 <0> 0.1074 60 H35 1.1609 -2.4983 0.3672 H 1 <0> 0.1067 61 H36 1.0317 1.7778 0.0017 H 1 <0> 0.1108 62 H37 -0.6953 3.0521 -1.2706 H 1 <0> 0.0552 63 H38 -0.2966 1.5272 -2.1321 H 1 <0> 0.0431 64 H39 -2.8218 1.8331 -1.9697 H 1 <0> 0.3973 65 H40 -0.2557 1.5041 2.1578 H 1 <0> 0.0478 66 H41 -0.6706 3.0382 1.3205 H 1 <0> 0.0600 67 H42 -2.7836 1.8115 2.0469 H 1 <0> 0.3986 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 9 43 1 28 9 44 1 29 10 11 1 30 10 45 1 31 10 46 1 32 11 12 1 33 11 47 1 34 11 48 1 35 12 13 1 36 12 49 1 37 12 50 1 38 13 14 1 39 13 51 1 40 13 52 1 41 14 15 1 42 14 53 1 43 14 54 1 44 15 16 1 45 15 55 1 46 15 56 1 47 16 17 1 48 16 57 1 49 16 58 1 50 17 18 1 51 17 59 1 52 17 60 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 24 1 58 21 61 1 59 22 23 1 60 22 62 1 61 22 63 1 62 23 64 1 63 24 25 1 64 24 65 1 65 24 66 1 66 25 67 1 @MOLECULE ZINC03830888 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0774 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0567 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.1014 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0547 5 H2 -2.0404 -0.1423 -0.6733 H 1 <0> 0.0850 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0948 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0963 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0171 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.1722 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2473 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.1257 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3569 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.5643 14 N1 -0.6536 -3.9606 -1.2920 N.4 1 <0> -0.6216 15 O3 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5453 16 O4 -1.9732 -0.1208 1.3921 O.3 1 <0> -0.5504 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5624 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0607 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0676 20 H8 2.3611 -2.0508 -0.2487 H 1 <0> 0.4116 21 H9 -1.5788 -4.3587 -1.2328 H 1 <0> 0.4389 22 H10 -0.2206 -4.2432 -2.1584 H 1 <0> 0.4390 23 H11 -1.0144 -2.3422 2.0361 H 1 <0> 0.4109 24 H12 -2.0135 0.8386 1.5061 H 1 <0> 0.3997 25 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3932 26 H14 -0.0970 -4.2862 -0.5159 H 1 <0> 0.4504 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC32840817 65 64 0 0 0 SMALL USER_CHARGES [2-hydroxy-1-(hydroxymethyl)ethyl] (Z)-octadec-9-enoate @ATOM 1 C1 0.0625 2.5023 -8.6169 C.3 1 <0> -0.1556 2 C2 0.6195 1.7877 -7.3840 C.3 1 <0> -0.1266 3 C3 -0.1205 2.2727 -6.1358 C.3 1 <0> -0.1219 4 C4 0.4365 1.5582 -4.9028 C.3 1 <0> -0.1215 5 C5 -0.3035 2.0432 -3.6546 C.3 1 <0> -0.1211 6 C6 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1211 7 C7 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1143 8 C8 0.0704 1.0991 0.0595 C.3 1 <0> -0.1024 9 C9 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1616 10 C10 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1619 11 C11 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1026 12 C12 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1145 13 C13 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1207 14 C14 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1207 15 C15 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1204 16 C16 1.1656 -5.5496 5.4494 C.3 1 <0> -0.1102 17 C17 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1156 18 C18 1.9461 -7.6343 6.5420 C.2 1 <0> 0.4573 19 O1 2.0984 -6.9297 7.5116 O.2 1 <0> -0.5141 20 O2 2.2434 -8.9416 6.6090 O.3 1 <0> -0.3374 21 C19 2.7432 -9.4397 7.8780 C.3 1 <0> 0.0878 22 C20 2.3351 -10.9046 8.0472 C.3 1 <0> 0.0936 23 O3 2.9810 -11.6974 7.0490 O.3 1 <0> -0.5618 24 C21 4.2690 -9.3291 7.9040 C.3 1 <0> 0.0749 25 O4 4.8263 -10.1941 6.9124 O.3 1 <0> -0.5616 26 H1 0.5945 2.1536 -9.5143 H 1 <0> 0.0538 27 H2 0.2026 3.5877 -8.5061 H 1 <0> 0.0537 28 H3 -1.0100 2.2793 -8.7166 H 1 <0> 0.0537 29 H4 0.4794 0.7023 -7.4948 H 1 <0> 0.0606 30 H5 1.6920 2.0107 -7.2843 H 1 <0> 0.0606 31 H6 0.0196 3.3581 -6.0251 H 1 <0> 0.0608 32 H7 -1.1930 2.0497 -6.2355 H 1 <0> 0.0608 33 H8 0.2964 0.4728 -5.0135 H 1 <0> 0.0609 34 H9 1.5090 1.7812 -4.8031 H 1 <0> 0.0609 35 H10 -0.1634 3.1286 -3.5439 H 1 <0> 0.0609 36 H11 -1.3760 1.8202 -3.7544 H 1 <0> 0.0609 37 H12 0.1134 0.2432 -2.5325 H 1 <0> 0.0611 38 H13 1.3260 1.5515 -2.3220 H 1 <0> 0.0613 39 H14 -0.3464 2.8990 -1.0627 H 1 <0> 0.0614 40 H15 -1.5590 1.5906 -1.2731 H 1 <0> 0.0618 41 H16 -0.0697 0.0137 -0.0512 H 1 <0> 0.0766 42 H17 1.1429 1.3220 0.1593 H 1 <0> 0.0680 43 H18 -0.7389 2.6540 1.4969 H 1 <0> 0.1087 44 H19 -1.8322 1.0563 2.9378 H 1 <0> 0.1088 45 H20 -1.8828 -1.2650 1.6444 H 1 <0> 0.0679 46 H21 -0.2014 -0.9094 1.1218 H 1 <0> 0.0767 47 H22 0.5282 -0.8613 3.5017 H 1 <0> 0.0621 48 H23 -1.1532 -1.2168 4.0244 H 1 <0> 0.0617 49 H24 -1.0943 -3.3588 2.7567 H 1 <0> 0.0621 50 H25 0.5871 -3.0033 2.2340 H 1 <0> 0.0618 51 H26 1.3167 -2.9551 4.6138 H 1 <0> 0.0629 52 H27 -0.3647 -3.3107 5.1365 H 1 <0> 0.0629 53 H28 -0.3058 -5.4525 3.8688 H 1 <0> 0.0651 54 H29 1.3756 -5.0970 3.3461 H 1 <0> 0.0652 55 H30 2.1052 -5.0489 5.7259 H 1 <0> 0.0718 56 H31 0.4238 -5.4045 6.2486 H 1 <0> 0.0721 57 H32 0.4827 -7.5463 4.9809 H 1 <0> 0.1067 58 H33 2.1641 -7.1908 4.4582 H 1 <0> 0.1074 59 H34 2.2919 -8.8143 8.6623 H 1 <0> 0.1108 60 H35 2.6353 -11.2559 9.0454 H 1 <0> 0.0600 61 H36 1.2443 -10.9962 7.9390 H 1 <0> 0.0478 62 H37 2.8078 -12.7831 7.0118 H 1 <0> 0.3985 63 H38 4.5650 -8.2909 7.6931 H 1 <0> 0.0431 64 H39 4.6410 -9.6219 8.8969 H 1 <0> 0.0552 65 H40 5.9171 -10.2501 6.7817 H 1 <0> 0.3973 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 2 27 9 43 1 28 10 11 1 29 10 44 1 30 11 12 1 31 11 45 1 32 11 46 1 33 12 13 1 34 12 47 1 35 12 48 1 36 13 14 1 37 13 49 1 38 13 50 1 39 14 15 1 40 14 51 1 41 14 52 1 42 15 16 1 43 15 53 1 44 15 54 1 45 16 17 1 46 16 55 1 47 16 56 1 48 17 18 1 49 17 57 1 50 17 58 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 24 1 56 21 59 1 57 22 23 1 58 22 60 1 59 22 61 1 60 23 62 1 61 24 25 1 62 24 63 1 63 24 64 1 64 25 65 1 @MOLECULE ZINC03830887 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2815 1.5071 -0.1616 C.3 1 <0> 0.0782 2 C2 -0.1721 -0.0182 -0.1113 C.3 1 <0> 0.0616 3 H1 0.4147 -0.3687 -0.9604 H 1 <0> 0.0984 4 C3 -1.5730 -0.6328 -0.1703 C.3 1 <0> 0.0314 5 H2 -2.0459 -0.3712 -1.1169 H 1 <0> 0.1071 6 C4 -1.4588 -2.1562 -0.0588 C.3 1 <0> 0.0984 7 H3 -0.9006 -2.5434 -0.9113 H 1 <0> 0.1227 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0246 9 H4 -0.5890 -3.5886 1.2984 H 1 <0> 0.1629 10 C6 0.6445 -1.8215 1.2425 C.3 1 <0> 0.2518 11 H5 1.2421 -2.1958 0.4113 H 1 <0> 0.1027 12 O1 0.4680 -0.4102 1.1047 O.3 1 <0> -0.3828 13 O2 1.3137 -2.1003 2.4740 O.3 1 <0> -0.5433 14 N1 -1.5102 -2.0466 2.3893 N.4 1 <0> -0.6147 15 O3 -2.7659 -2.7336 -0.0413 O.3 1 <0> -0.5531 16 O4 -2.3604 -0.1313 0.9116 O.3 1 <0> -0.5709 17 O5 1.0275 2.0768 -0.2235 O.3 1 <0> -0.5609 18 H6 -0.8481 1.8017 -1.0450 H 1 <0> 0.0753 19 H7 -0.7914 1.8645 0.7330 H 1 <0> 0.0604 20 H8 2.1889 -1.6956 2.5465 H 1 <0> 0.4210 21 H9 -2.4600 -2.3756 2.3016 H 1 <0> 0.4408 22 H10 -1.1060 -2.4089 3.2399 H 1 <0> 0.4358 23 H11 -3.2900 -2.5444 -0.8316 H 1 <0> 0.4134 24 H12 -2.4704 0.8294 0.9057 H 1 <0> 0.4066 25 H13 1.0347 3.0431 -0.2578 H 1 <0> 0.3961 26 H14 -1.5049 -1.0380 2.4174 H 1 <0> 0.4366 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC00158555 11 11 0 0 0 SMALL USER_CHARGES furan-2-carboxylic acid @ATOM 1 C1 1.9632 5.1560 0.0105 C.2 1 <0> -0.2258 2 C2 2.3750 3.8148 -0.0001 C.2 1 <0> -0.1967 3 C3 1.2392 3.0551 0.0066 C.2 1 <0> -0.0231 4 O1 0.1791 3.8899 0.0153 O.3 1 <0> -0.1527 5 C4 0.6115 5.1573 0.0231 C.2 1 <0> -0.0653 6 C5 1.1824 1.5915 -0.0007 C.2 1 <0> 0.5255 7 O2 2.2113 0.9431 -0.0140 O.co2 1 <0> -0.6076 8 H1 2.6054 6.0243 0.0092 H 1 <0> 0.1416 9 H2 3.3925 3.4529 -0.0111 H 1 <0> 0.1475 10 H3 -0.0164 6.0359 0.0329 H 1 <0> 0.1944 11 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7378 @BOND 1 1 5 2 2 1 2 1 3 1 8 1 4 2 3 2 5 2 9 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 10 1 10 6 7 2 11 6 11 1 @MOLECULE ZINC03791929 72 73 0 0 0 SMALL USER_CHARGES (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol @ATOM 1 C1 -10.5908 7.4452 2.0769 C.3 1 <0> -0.1158 2 C2 -9.7211 7.7283 0.8793 C.ar 1 <0> -0.0810 3 C3 -8.7064 6.8567 0.5406 C.ar 1 <0> -0.1018 4 C4 -7.9006 7.1131 -0.5637 C.ar 1 <0> 0.1340 5 C5 -8.1208 8.2463 -1.3271 C.ar 1 <0> -0.1467 6 C6 -9.1386 9.1208 -0.9859 C.ar 1 <0> -0.1124 7 C7 -9.9395 8.8651 0.1156 C.ar 1 <0> 0.0730 8 O1 -10.9372 9.7274 0.4474 O.3 1 <0> -0.4942 9 C8 -7.2732 8.5570 -2.5348 C.3 1 <0> -0.0777 10 C9 -5.9774 7.7441 -2.4785 C.3 1 <0> -0.1475 11 C10 -6.3370 6.2855 -2.1675 C.3 1 <0> 0.1178 12 O2 -6.9090 6.2313 -0.8599 O.3 1 <0> -0.2994 13 C11 -7.3492 5.7740 -3.1944 C.3 1 <0> -0.1793 14 C12 -5.0746 5.4224 -2.2140 C.3 1 <0> -0.0959 15 C13 -5.4534 3.9536 -2.0137 C.3 1 <0> -0.0956 16 C14 -4.2100 3.1034 -2.0595 C.2 1 <0> -0.1650 17 C15 -3.9344 2.2920 -1.0686 C.2 1 <0> -0.1243 18 C16 -4.9271 2.1037 0.0494 C.3 1 <0> -0.1199 19 C17 -2.6247 1.5469 -1.0468 C.3 1 <0> -0.0776 20 C18 -1.6083 2.3264 -0.2101 C.3 1 <0> -0.0861 21 C19 -0.2986 1.5813 -0.1883 C.2 1 <0> -0.1631 22 C20 0.8030 2.1819 -0.5649 C.2 1 <0> -0.1268 23 C21 0.7449 3.5779 -1.1295 C.3 1 <0> -0.1178 24 C22 2.1284 1.4767 -0.4337 C.3 1 <0> -0.0770 25 C23 2.4782 0.7974 -1.7592 C.3 1 <0> -0.0914 26 C24 3.8035 0.0923 -1.6280 C.2 1 <0> -0.1677 27 C25 3.9089 -1.1710 -1.9583 C.2 1 <0> -0.1336 28 C26 2.7547 -1.8743 -2.6248 C.3 1 <0> -0.1291 29 C27 5.1843 -1.9209 -1.6718 C.3 1 <0> -0.1184 30 C28 -8.4699 5.6216 1.3712 C.3 1 <0> -0.1072 31 H1 -10.1498 7.9025 2.9626 H 1 <0> 0.0711 32 H2 -11.5848 7.8603 1.9104 H 1 <0> 0.0741 33 H3 -10.6670 6.3678 2.2241 H 1 <0> 0.0729 34 H4 -9.3087 10.0061 -1.5806 H 1 <0> 0.1288 35 H5 -10.6652 10.4285 1.0553 H 1 <0> 0.3857 36 H6 -7.0341 9.6204 -2.5462 H 1 <0> 0.0814 37 H7 -7.8239 8.2994 -3.4395 H 1 <0> 0.0804 38 H8 -5.3303 8.1381 -1.6949 H 1 <0> 0.0771 39 H9 -5.4668 7.7997 -3.4399 H 1 <0> 0.0848 40 H10 -7.6092 4.7407 -2.9647 H 1 <0> 0.0708 41 H11 -8.2469 6.3912 -3.1584 H 1 <0> 0.0641 42 H12 -6.9125 5.8256 -4.1918 H 1 <0> 0.0725 43 H13 -4.3927 5.7329 -1.4223 H 1 <0> 0.0739 44 H14 -4.5872 5.5432 -3.1814 H 1 <0> 0.0821 45 H15 -6.1353 3.6430 -2.8053 H 1 <0> 0.0712 46 H16 -5.9407 3.8327 -1.0462 H 1 <0> 0.0800 47 H17 -3.5460 3.1630 -2.9092 H 1 <0> 0.1063 48 H18 -4.7940 2.8921 0.7902 H 1 <0> 0.0662 49 H19 -5.9395 2.1496 -0.3520 H 1 <0> 0.0658 50 H20 -4.7660 1.1332 0.5188 H 1 <0> 0.0601 51 H21 -2.2509 1.4393 -2.0651 H 1 <0> 0.0660 52 H22 -2.7753 0.5601 -0.6090 H 1 <0> 0.0669 53 H23 -1.9821 2.4339 0.8082 H 1 <0> 0.0708 54 H24 -1.4577 3.3132 -0.6479 H 1 <0> 0.0716 55 H25 -0.2689 0.5508 0.1337 H 1 <0> 0.1072 56 H26 0.3972 4.2669 -0.3598 H 1 <0> 0.0650 57 H27 1.7388 3.8767 -1.4627 H 1 <0> 0.0593 58 H28 0.0567 3.5997 -1.9745 H 1 <0> 0.0653 59 H29 2.9023 2.2017 -0.1816 H 1 <0> 0.0689 60 H30 2.0639 0.7256 0.3536 H 1 <0> 0.0671 61 H31 1.7043 0.0724 -2.0113 H 1 <0> 0.0764 62 H32 2.5426 1.5486 -2.5465 H 1 <0> 0.0683 63 H33 4.6665 0.6284 -1.2616 H 1 <0> 0.1078 64 H34 1.9639 -1.1546 -2.8364 H 1 <0> 0.0713 65 H35 3.0939 -2.3260 -3.5570 H 1 <0> 0.0652 66 H36 2.3715 -2.6511 -1.9630 H 1 <0> 0.0633 67 H37 5.1254 -2.3731 -0.6818 H 1 <0> 0.0669 68 H38 5.3228 -2.7013 -2.4200 H 1 <0> 0.0609 69 H39 6.0272 -1.2307 -1.7064 H 1 <0> 0.0615 70 H40 -7.7623 5.8498 2.1683 H 1 <0> 0.0690 71 H41 -9.4128 5.2903 1.8062 H 1 <0> 0.0688 72 H42 -8.0635 4.8315 0.7398 H 1 <0> 0.0708 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 30 1 9 4 12 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 34 1 15 7 8 1 16 8 35 1 17 9 10 1 18 9 36 1 19 9 37 1 20 10 11 1 21 10 38 1 22 10 39 1 23 11 12 1 24 11 13 1 25 11 14 1 26 13 40 1 27 13 41 1 28 13 42 1 29 14 15 1 30 14 43 1 31 14 44 1 32 15 16 1 33 15 45 1 34 15 46 1 35 16 17 2 36 16 47 1 37 17 18 1 38 17 19 1 39 18 48 1 40 18 49 1 41 18 50 1 42 19 20 1 43 19 51 1 44 19 52 1 45 20 21 1 46 20 53 1 47 20 54 1 48 21 22 2 49 21 55 1 50 22 23 1 51 22 24 1 52 23 56 1 53 23 57 1 54 23 58 1 55 24 25 1 56 24 59 1 57 24 60 1 58 25 26 1 59 25 61 1 60 25 62 1 61 26 27 2 62 26 63 1 63 27 28 1 64 27 29 1 65 28 64 1 66 28 65 1 67 28 66 1 68 29 67 1 69 29 68 1 70 29 69 1 71 30 70 1 72 30 71 1 73 30 72 1 @MOLECULE ZINC03830878 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0316 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0427 3 H1 1.9175 1.6357 -0.9171 H 1 <0> 0.0796 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.0858 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0815 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.1114 7 H3 2.5982 -0.5437 2.0576 H 1 <0> 0.0874 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2989 9 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3659 10 C6 0.5854 -2.1103 1.0340 C.3 1 <0> 0.0687 11 O2 -0.7808 -2.5280 1.0019 O.3 1 <0> -0.5674 12 O3 -0.0069 -0.1584 2.3306 O.3 1 <0> -0.5644 13 O4 2.7862 -0.6091 0.0006 O.3 1 <0> -0.5474 14 O5 3.5325 1.8236 1.1700 O.3 1 <0> -0.5631 15 O6 1.4037 3.3807 0.0637 O.3 1 <0> -0.5624 16 H4 -0.5272 1.7765 0.9068 H 1 <0> 0.0690 17 H5 -0.5442 1.7861 -0.8733 H 1 <0> 0.1019 18 H6 1.0862 -2.4353 0.1220 H 1 <0> 0.0761 19 H7 1.0806 -2.5533 1.8980 H 1 <0> 0.0711 20 H8 -0.8979 -3.4858 0.9379 H 1 <0> 0.3885 21 H9 -0.9399 -0.4084 2.3772 H 1 <0> 0.3999 22 H10 3.7188 -0.3574 -0.0453 H 1 <0> 0.3958 23 H11 3.6419 2.7842 1.1866 H 1 <0> 0.3941 24 H12 0.9394 3.8027 -0.6721 H 1 <0> 0.3869 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC12496290 54 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid @ATOM 1 C1 -0.4363 0.9683 -5.2181 C.3 1 <0> -0.1543 2 C2 -1.0023 1.7321 -4.0193 C.3 1 <0> -0.1256 3 C3 -0.4703 1.1153 -2.7242 C.3 1 <0> -0.1217 4 C4 -1.0364 1.8790 -1.5254 C.3 1 <0> -0.1178 5 C5 -0.5043 1.2622 -0.2303 C.3 1 <0> -0.1097 6 C6 -1.0704 2.0260 0.9685 C.3 1 <0> -0.0087 7 H1 -1.2950 3.0784 0.7955 H 1 <0> 0.1226 8 C7 -0.5919 1.6190 2.3636 C.3 1 <0> -0.0016 9 H2 0.1299 0.8054 2.4358 H 1 <0> 0.1247 10 O1 -1.9030 1.3088 1.8821 O.3 1 <0> -0.3557 11 C8 -0.4625 2.7170 3.4213 C.3 1 <0> -0.0886 12 C9 0.1346 2.1366 4.6774 C.2 1 <0> -0.1669 13 C10 1.1830 2.6997 5.2251 C.2 1 <0> -0.1361 14 C11 1.6935 4.0157 4.6972 C.3 1 <0> -0.0859 15 C12 1.7971 5.0049 5.8294 C.2 1 <0> -0.1638 16 C13 2.9185 5.6502 6.0347 C.2 1 <0> -0.1383 17 C14 4.0500 5.5279 5.0469 C.3 1 <0> -0.0844 18 C15 4.4856 6.9027 4.6095 C.2 1 <0> -0.1721 19 C16 5.7457 7.2496 4.6982 C.2 1 <0> -0.1375 20 C17 6.7854 6.2238 5.0696 C.3 1 <0> -0.1051 21 C18 7.9020 6.2276 4.0236 C.3 1 <0> -0.0919 22 C19 8.9575 5.1861 4.4006 C.3 1 <0> -0.1583 23 C20 10.0573 5.1898 3.3703 C.2 1 <0> 0.4572 24 O2 10.0025 5.9476 2.4309 O.co2 1 <0> -0.6420 25 H3 0.6520 1.0294 -5.2069 H 1 <0> 0.0548 26 H4 -0.7421 -0.0763 -5.1608 H 1 <0> 0.0528 27 H5 -0.8153 1.4078 -6.1408 H 1 <0> 0.0529 28 H6 -2.0906 1.6710 -4.0306 H 1 <0> 0.0596 29 H7 -0.6965 2.7767 -4.0767 H 1 <0> 0.0618 30 H8 0.6179 1.1764 -2.7130 H 1 <0> 0.0645 31 H9 -0.7762 0.0706 -2.6668 H 1 <0> 0.0613 32 H10 -2.1246 1.8179 -1.5367 H 1 <0> 0.0628 33 H11 -0.7305 2.9237 -1.5828 H 1 <0> 0.0661 34 H12 -0.8102 0.2176 -0.1729 H 1 <0> 0.0731 35 H13 0.5839 1.3233 -0.2190 H 1 <0> 0.0828 36 H14 0.1836 3.5100 3.0447 H 1 <0> 0.0957 37 H15 -1.4482 3.1259 3.6430 H 1 <0> 0.0799 38 H16 -0.3017 1.2564 5.1260 H 1 <0> 0.1109 39 H17 1.6814 2.2208 6.0550 H 1 <0> 0.1126 40 H18 2.6769 3.8709 4.2501 H 1 <0> 0.0892 41 H19 1.0043 4.3968 3.9436 H 1 <0> 0.0812 42 H20 0.9469 5.1818 6.4714 H 1 <0> 0.1072 43 H21 3.0321 6.2698 6.9120 H 1 <0> 0.1089 44 H22 4.8883 5.0134 5.5165 H 1 <0> 0.0877 45 H23 3.7150 4.9597 4.1792 H 1 <0> 0.0809 46 H24 3.7590 7.6019 4.2228 H 1 <0> 0.1048 47 H25 6.0395 8.2708 4.5053 H 1 <0> 0.1078 48 H26 7.2023 6.4665 6.0470 H 1 <0> 0.0658 49 H27 6.3249 5.2365 5.1059 H 1 <0> 0.0713 50 H28 7.4850 5.9849 3.0462 H 1 <0> 0.0603 51 H29 8.3624 7.2148 3.9872 H 1 <0> 0.0600 52 H30 9.3744 5.4287 5.3780 H 1 <0> 0.0621 53 H31 8.4970 4.1988 4.4370 H 1 <0> 0.0618 54 O3 11.0977 4.3511 3.4963 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 12 38 1 28 13 14 1 29 13 39 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC19202636 43 43 0 0 0 SMALL USER_CHARGES 2-[[(1R,2S)-2-(bis(carboxymethyl)amino)cyclohexyl]-(carboxymethyl)amino]acetic acid @ATOM 1 C1 -2.8373 -4.2266 -1.2527 C.3 1 <0> -0.1141 2 C2 -3.9954 -4.9377 -0.5497 C.3 1 <0> -0.1196 3 C3 -4.6453 -3.9838 0.4546 C.3 1 <0> -0.1282 4 C4 -3.6074 -3.5509 1.4921 C.3 1 <0> 0.0352 5 H1 -3.2405 -4.4203 2.0574 H 1 <0> 0.1222 6 C5 -2.4494 -2.8399 0.7891 C.3 1 <0> 0.0452 7 H2 -1.7091 -2.4891 1.5232 H 1 <0> 0.1109 8 C6 -1.7995 -3.7938 -0.2152 C.3 1 <0> -0.1284 9 N1 -2.9580 -1.6568 0.0822 N.4 1 <0> -0.3569 10 C7 -4.0428 -1.0175 0.8387 C.3 1 <0> -0.0577 11 C8 -4.6347 0.1009 0.0203 C.2 1 <0> 0.4508 12 O1 -4.1943 0.3440 -1.0783 O.co2 1 <0> -0.6449 13 O2 -5.6474 0.8306 0.5139 O.co2 1 <0> -0.7327 14 C9 -1.8755 -0.7029 -0.1941 C.3 1 <0> -0.0508 15 C10 -1.1565 -1.1102 -1.4542 C.2 1 <0> 0.4768 16 O3 -1.5971 -2.0022 -2.1398 O.co2 1 <0> -0.6192 17 O4 -0.0265 -0.4819 -1.8151 O.co2 1 <0> -0.7518 18 N2 -4.2314 -2.6350 2.4563 N.3 1 <0> -0.4911 19 C11 -5.3500 -3.2852 3.1520 C.3 1 <0> 0.0056 20 C12 -4.8498 -4.5112 3.8714 C.2 1 <0> 0.4449 21 O5 -3.6720 -4.7807 3.8587 O.co2 1 <0> -0.6389 22 O6 -5.7126 -5.3039 4.5263 O.co2 1 <0> -0.7890 23 C13 -3.2414 -2.1243 3.4139 C.3 1 <0> -0.0074 24 C14 -3.8251 -0.9552 4.1645 C.2 1 <0> 0.4646 25 O7 -4.9559 -0.5952 3.9373 O.co2 1 <0> -0.6049 26 O8 -3.0888 -0.3136 5.0854 O.co2 1 <0> -0.7969 27 H3 -3.2181 -3.3407 -1.7820 H 1 <0> 0.0816 28 H4 -2.3700 -4.9124 -1.9747 H 1 <0> 0.0649 29 H5 -4.7416 -5.2488 -1.2956 H 1 <0> 0.0591 30 H6 -3.6146 -5.8236 -0.0204 H 1 <0> 0.0620 31 H7 -5.0262 -3.0979 -0.0747 H 1 <0> 0.0641 32 H8 -5.4779 -4.4950 0.9601 H 1 <0> 0.0774 33 H9 -1.4187 -4.6797 0.3141 H 1 <0> 0.0759 34 H10 -0.9669 -3.2826 -0.7206 H 1 <0> 0.0996 35 H11 -4.8222 -1.7611 1.0614 H 1 <0> 0.1839 36 H12 -3.6437 -0.6116 1.7799 H 1 <0> 0.1277 37 H13 -2.2984 0.3044 -0.3225 H 1 <0> 0.1423 38 H14 -1.1669 -0.6986 0.6473 H 1 <0> 0.1012 39 H15 -5.7856 -2.5851 3.8801 H 1 <0> 0.1059 40 H16 -6.1172 -3.5772 2.4198 H 1 <0> 0.0706 41 H17 -2.9745 -2.9201 4.1248 H 1 <0> 0.0788 42 H18 -2.3408 -1.7995 2.8722 H 1 <0> 0.0556 43 H19 -3.3693 -1.9899 -0.8821 H 1 <0> 0.4258 @BOND 1 1 8 1 2 1 2 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 9 14 1 21 9 43 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 2 26 11 13 1 27 14 15 1 28 14 37 1 29 14 38 1 30 15 16 2 31 15 17 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 39 1 36 19 40 1 37 20 21 2 38 20 22 1 39 23 24 1 40 23 41 1 41 23 42 1 42 24 25 2 43 24 26 1 @MOLECULE ZINC13508087 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1416 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1055 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1416 4 C4 0.7309 -0.5033 1.2229 C.2 1 <0> 0.1152 5 N1 0.1272 -1.2518 2.0670 N.2 1 <0> -0.3388 6 O1 -1.2258 -1.6111 1.8539 O.3 1 <0> -0.4182 7 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0613 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0630 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0553 10 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0893 11 H5 1.7408 -0.1202 -1.2645 H 1 <0> 0.0613 12 H6 0.7330 -1.5874 -1.2628 H 1 <0> 0.0553 13 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0630 14 H8 1.7629 -0.2292 1.3854 H 1 <0> 0.1794 15 H9 -1.5956 -2.1782 2.5443 H 1 <0> 0.4025 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 14 1 13 5 6 1 14 6 15 1 @MOLECULE ZINC00002028 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3775 0.0096 C.ar 1 <0> -0.0860 2 C2 1.1691 2.0869 0.0021 C.ar 1 <0> -0.1556 3 C3 2.3821 1.4130 -0.0131 C.ar 1 <0> 0.1220 4 C4 2.4035 0.0268 -0.0207 C.ar 1 <0> -0.1743 5 C5 1.2125 -0.6826 -0.0131 C.ar 1 <0> 0.1220 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1556 7 O1 1.2303 -2.0415 -0.0210 O.3 1 <0> -0.4973 8 O2 3.5479 2.1112 -0.0209 O.3 1 <0> -0.4972 9 H1 -0.9596 1.9038 0.0259 H 1 <0> 0.1338 10 H2 1.1518 3.1668 0.0077 H 1 <0> 0.1327 11 H3 3.3465 -0.4995 -0.0328 H 1 <0> 0.1354 12 H4 -0.9260 -0.5563 0.0079 H 1 <0> 0.1327 13 H5 1.2440 -2.4398 0.8601 H 1 <0> 0.3937 14 H6 3.8939 2.3088 0.8602 H 1 <0> 0.3937 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC12496295 54 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid @ATOM 1 C1 -4.3365 -0.4421 4.7669 C.3 1 <0> -0.1538 2 C2 -3.0143 -0.7689 4.0699 C.3 1 <0> -0.1263 3 C3 -2.8258 0.1629 2.8711 C.3 1 <0> -0.1207 4 C4 -1.5036 -0.1638 2.1741 C.3 1 <0> -0.1186 5 C5 -1.3151 0.7680 0.9753 C.3 1 <0> -0.1084 6 C6 0.0071 0.4412 0.2783 C.3 1 <0> -0.0123 7 H1 0.3379 -0.5947 0.3532 H 1 <0> 0.1219 8 C7 0.3484 1.2077 -1.0011 C.3 1 <0> 0.0006 9 H2 -0.3674 1.9498 -1.3548 H 1 <0> 0.1221 10 O1 1.0094 1.4591 0.2406 O.3 1 <0> -0.3486 11 C8 1.1306 0.4681 -2.0883 C.3 1 <0> -0.0901 12 C9 1.2567 1.3494 -3.3042 C.2 1 <0> -0.1691 13 C10 2.4344 1.5706 -3.8335 C.2 1 <0> -0.1343 14 C11 3.6398 0.8188 -3.3307 C.3 1 <0> -0.0865 15 C12 4.3358 0.1527 -4.4896 C.2 1 <0> -0.1634 16 C13 5.6190 0.3378 -4.6771 C.2 1 <0> -0.1382 17 C14 6.4314 1.0807 -3.6479 C.3 1 <0> -0.0852 18 C15 7.6142 0.2407 -3.2398 C.2 1 <0> -0.1715 19 C16 8.8236 0.7410 -3.2966 C.2 1 <0> -0.1379 20 C17 9.0204 2.2041 -3.5996 C.3 1 <0> -0.1049 21 C18 9.8977 2.8356 -2.5169 C.3 1 <0> -0.0921 22 C19 10.0974 4.3210 -2.8245 C.3 1 <0> -0.1582 23 C20 10.9616 4.9431 -1.7580 C.2 1 <0> 0.4573 24 O2 11.3753 4.2676 -0.8456 O.co2 1 <0> -0.6420 25 H3 -4.3205 0.5924 5.1098 H 1 <0> 0.0535 26 H4 -5.1602 -0.5800 4.0665 H 1 <0> 0.0530 27 H5 -4.4708 -1.1059 5.6209 H 1 <0> 0.0531 28 H6 -3.0303 -1.8034 3.7269 H 1 <0> 0.0610 29 H7 -2.1906 -0.6310 4.7703 H 1 <0> 0.0614 30 H8 -2.8098 1.1975 3.2140 H 1 <0> 0.0621 31 H9 -3.6495 0.0251 2.1707 H 1 <0> 0.0621 32 H10 -1.5196 -1.1984 1.8311 H 1 <0> 0.0651 33 H11 -0.6798 -0.0260 2.8745 H 1 <0> 0.0649 34 H12 -1.2990 1.8025 1.3182 H 1 <0> 0.0738 35 H13 -2.1388 0.6301 0.2749 H 1 <0> 0.0798 36 H14 2.1241 0.2192 -1.7153 H 1 <0> 0.0896 37 H15 0.6032 -0.4474 -2.3562 H 1 <0> 0.0869 38 H16 0.3761 1.7986 -3.7391 H 1 <0> 0.1123 39 H17 2.5415 2.2918 -4.6303 H 1 <0> 0.1125 40 H18 4.3254 1.5138 -2.8460 H 1 <0> 0.0885 41 H19 3.3226 0.0617 -2.6135 H 1 <0> 0.0810 42 H20 3.7766 -0.4773 -5.1655 H 1 <0> 0.1075 43 H21 6.0947 -0.0419 -5.5692 H 1 <0> 0.1091 44 H22 6.7828 2.0212 -4.0722 H 1 <0> 0.0877 45 H23 5.8122 1.2849 -2.7745 H 1 <0> 0.0808 46 H24 7.4648 -0.7736 -2.9005 H 1 <0> 0.1048 47 H25 9.6796 0.1049 -3.1263 H 1 <0> 0.1079 48 H26 9.5059 2.3122 -4.5695 H 1 <0> 0.0658 49 H27 8.0521 2.7043 -3.6202 H 1 <0> 0.0711 50 H28 9.4122 2.7275 -1.5470 H 1 <0> 0.0603 51 H29 10.8659 2.3354 -2.4963 H 1 <0> 0.0600 52 H30 10.5830 4.4291 -3.7944 H 1 <0> 0.0621 53 H31 9.1292 4.8212 -2.8451 H 1 <0> 0.0618 54 O3 11.2718 6.2475 -1.8218 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 12 38 1 28 13 14 1 29 13 39 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC03947475 42 43 0 0 0 SMALL USER_CHARGES 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid @ATOM 1 C1 0.0177 -2.0672 -1.2193 C.ar 1 <0> -0.0876 2 C2 -0.0058 -0.6897 -1.2051 C.ar 1 <0> -0.1320 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0942 4 C4 0.0231 -0.7059 1.2073 C.ar 1 <0> 0.0771 5 C5 0.0418 -2.0861 1.2026 C.ar 1 <0> -0.1034 6 C6 0.0392 -2.7785 -0.0144 C.ar 1 <0> -0.0692 7 C7 0.0586 -4.2479 -0.0264 C.2 1 <0> -0.0069 8 C8 0.0561 -4.9140 -1.2018 C.2 1 <0> -0.1873 9 C9 0.0748 -6.3316 -1.2133 C.2 1 <0> 0.4941 10 O1 0.0932 -6.9482 -0.1648 O.2 1 <0> -0.5152 11 O2 0.0723 -6.9968 -2.3872 O.3 1 <0> -0.3274 12 C10 0.0919 -8.4243 -2.3240 C.3 1 <0> 0.1044 13 H1 0.6187 -8.7409 -1.4239 H 1 <0> 0.1050 14 C11 0.8087 -8.9796 -3.5564 C.3 1 <0> -0.0793 15 C12 0.8296 -10.5079 -3.4888 C.3 1 <0> 0.1014 16 C13 -0.6057 -11.0365 -3.4523 C.3 1 <0> -0.1597 17 C14 -1.3225 -10.4813 -2.2199 C.3 1 <0> 0.0805 18 H2 -0.7957 -10.7979 -1.3197 H 1 <0> 0.0708 19 C15 -1.3434 -8.9529 -2.2875 C.3 1 <0> 0.1060 20 H3 -1.8541 -8.5573 -1.4096 H 1 <0> 0.0592 21 O3 -2.0341 -8.5378 -3.4677 O.3 1 <0> -0.5460 22 O4 -2.6630 -10.9750 -2.1858 O.3 1 <0> -0.5717 23 C16 1.5357 -11.0548 -4.7026 C.2 1 <0> 0.4516 24 O5 1.5771 -10.4059 -5.7209 O.co2 1 <0> -0.6250 25 O6 1.5203 -10.9231 -2.3086 O.3 1 <0> -0.5606 26 O7 0.0255 -0.0300 2.3874 O.3 1 <0> -0.4914 27 O8 -0.0163 1.3539 0.0095 O.3 1 <0> -0.4926 28 H4 0.0160 -2.5979 -2.1600 H 1 <0> 0.1412 29 H5 -0.0266 -0.1418 -2.1356 H 1 <0> 0.1395 30 H6 0.0580 -2.6306 2.1352 H 1 <0> 0.1409 31 H7 0.0749 -4.7953 0.9045 H 1 <0> 0.1423 32 H8 0.0398 -4.3666 -2.1326 H 1 <0> 0.1434 33 H9 0.2819 -8.6629 -4.4566 H 1 <0> 0.1012 34 H10 1.8312 -8.6030 -3.5824 H 1 <0> 0.0746 35 H11 -1.1325 -10.7199 -4.3524 H 1 <0> 0.0856 36 H12 -0.5907 -12.1254 -3.4041 H 1 <0> 0.0714 37 H13 -2.9522 -8.8380 -3.5122 H 1 <0> 0.3786 38 H14 -2.7262 -11.9389 -2.1424 H 1 <0> 0.3826 39 H15 1.5723 -11.8826 -2.2003 H 1 <0> 0.3804 40 H16 -0.8571 0.1537 2.7373 H 1 <0> 0.3934 41 H17 0.8616 1.7592 0.0033 H 1 <0> 0.3951 42 O9 2.1185 -12.2629 -4.6525 O.co2 1 <0> -0.7592 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 31 1 15 8 9 1 16 8 32 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 19 1 22 12 14 1 23 14 15 1 24 14 33 1 25 14 34 1 26 15 16 1 27 15 23 1 28 15 25 1 29 16 17 1 30 16 35 1 31 16 36 1 32 17 18 1 33 17 19 1 34 17 22 1 35 19 20 1 36 19 21 1 37 21 37 1 38 22 38 1 39 23 24 2 40 23 42 1 41 25 39 1 42 26 40 1 43 27 41 1 @MOLECULE ZINC03947477 46 50 0 0 0 SMALL USER_CHARGES dihydroxy-methyl-methylene-oxo-BLAHcarboxylic acid @ATOM 1 C1 -0.3599 0.7266 0.3169 C.3 1 <0> -0.1200 2 C2 -0.9118 1.3214 1.6140 C.3 1 <0> -0.1077 3 C3 -2.2982 0.7601 1.9891 C.3 1 <0> 0.1473 4 H1 -2.2875 -0.3227 1.8647 H 1 <0> 0.0876 5 C4 -2.6713 1.1194 3.4121 C.2 1 <0> -0.1758 6 C5 -1.8892 1.7620 4.2504 C.2 1 <0> -0.1332 7 C6 -0.5550 2.1990 3.7479 C.3 1 <0> 0.1261 8 C7 -0.0174 1.0365 2.8390 C.3 1 <0> -0.0850 9 H2 -0.1434 0.0370 3.2551 H 1 <0> 0.1315 10 C8 1.4570 1.4453 2.6368 C.3 1 <0> -0.1081 11 H3 1.5395 2.2646 1.9226 H 1 <0> 0.0755 12 C9 1.8359 1.9170 4.0546 C.3 1 <0> -0.0398 13 C10 0.5568 2.4764 4.7258 C.3 1 <0> -0.0683 14 H4 0.6583 3.5518 4.8724 H 1 <0> 0.0902 15 C11 0.3967 1.7851 6.0765 C.3 1 <0> -0.1046 16 C12 1.6657 2.0424 6.9061 C.3 1 <0> -0.1332 17 C13 2.8820 1.4901 6.1396 C.3 1 <0> 0.1442 18 C14 2.3098 0.7215 4.9131 C.3 1 <0> -0.0935 19 C15 3.6146 2.6712 5.5114 C.2 1 <0> -0.1286 20 C16 4.6135 3.3366 6.0364 C.2 1 <0> -0.1955 21 C17 2.9650 2.9309 4.1578 C.3 1 <0> -0.0806 22 O1 3.7362 0.6799 6.9496 O.3 1 <0> -0.5400 23 C18 2.2873 0.2664 2.1989 C.2 1 <0> 0.4837 24 O2 1.9243 -0.8570 2.4559 O.co2 1 <0> -0.6312 25 O3 -0.7371 3.3087 2.8157 O.3 1 <0> -0.3317 26 C19 -0.9911 2.8377 1.5837 C.2 1 <0> 0.5022 27 O4 -1.2419 3.5098 0.6114 O.2 1 <0> -0.4490 28 O5 -3.2778 1.3167 1.1101 O.3 1 <0> -0.5514 29 H5 -0.2761 -0.3553 0.4201 H 1 <0> 0.0738 30 H6 0.6238 1.1494 0.1130 H 1 <0> 0.0706 31 H7 -1.0343 0.9618 -0.5065 H 1 <0> 0.0669 32 H8 -3.6457 0.8157 3.7654 H 1 <0> 0.1206 33 H9 -2.2010 1.9661 5.2641 H 1 <0> 0.1347 34 H10 -0.4698 2.1928 6.5973 H 1 <0> 0.0679 35 H11 0.2653 0.7134 5.9272 H 1 <0> 0.0827 36 H12 1.5810 1.5378 7.8686 H 1 <0> 0.0740 37 H13 1.7903 3.1134 7.0653 H 1 <0> 0.0698 38 H14 1.4745 0.0825 5.1995 H 1 <0> 0.0856 39 H15 3.0862 0.1503 4.4041 H 1 <0> 0.0903 40 H16 4.9939 3.0613 7.0090 H 1 <0> 0.0971 41 H17 5.0566 4.1604 5.4966 H 1 <0> 0.1024 42 H18 3.6870 2.7756 3.3561 H 1 <0> 0.0937 43 H19 2.5672 3.9450 4.1179 H 1 <0> 0.0754 44 H20 4.1022 1.1397 7.7175 H 1 <0> 0.3679 45 H21 -4.1792 1.0116 1.2821 H 1 <0> 0.3765 46 O6 3.4302 0.4643 1.5233 O.co2 1 <0> -0.7608 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 26 1 7 2 3 1 8 3 4 1 9 3 5 1 10 3 28 1 11 5 6 2 12 5 32 1 13 6 7 1 14 6 33 1 15 7 13 1 16 7 8 1 17 7 25 1 18 8 9 1 19 8 10 1 20 10 11 1 21 10 12 1 22 10 23 1 23 12 18 1 24 12 21 1 25 12 13 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 34 1 30 15 35 1 31 16 17 1 32 16 36 1 33 16 37 1 34 17 18 1 35 17 19 1 36 17 22 1 37 18 38 1 38 18 39 1 39 19 20 2 40 19 21 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 23 24 2 47 23 46 1 48 25 26 1 49 26 27 2 50 28 45 1 @MOLECULE ZINC03947478 46 50 0 0 0 SMALL USER_CHARGES dihydroxy-methyl-methylene-oxo-BLAHcarboxylic acid @ATOM 1 C1 0.7424 3.7625 3.8414 C.3 1 <0> -0.1110 2 C2 -0.2122 2.9313 2.9820 C.3 1 <0> -0.1005 3 C3 -1.6417 3.5062 2.9170 C.3 1 <0> 0.1512 4 H1 -2.1362 3.3348 3.8731 H 1 <0> 0.0673 5 C4 -2.4552 2.8723 1.8266 C.2 1 <0> -0.1800 6 C5 -1.9983 1.9831 0.9565 C.2 1 <0> -0.1298 7 C6 -0.5846 1.5387 1.1217 C.3 1 <0> 0.1200 8 C7 0.2423 2.8157 1.5117 C.3 1 <0> -0.0782 9 H2 0.0262 3.6996 0.9116 H 1 <0> 0.1358 10 C8 1.6843 2.2904 1.3495 C.3 1 <0> -0.1137 11 H3 1.9567 1.6382 2.1793 H 1 <0> 0.0738 12 C9 1.5906 1.5035 0.0458 C.3 1 <0> -0.0371 13 C10 0.1510 0.9392 -0.0483 C.3 1 <0> -0.0694 14 H4 0.1742 -0.1462 0.0486 H 1 <0> 0.0897 15 C11 -0.4156 1.3227 -1.4120 C.3 1 <0> -0.1045 16 C12 0.5191 0.7591 -2.4985 C.3 1 <0> -0.1337 17 C13 1.9293 1.3440 -2.2958 C.3 1 <0> 0.1455 18 C14 1.7962 2.4220 -1.1810 C.3 1 <0> -0.0929 19 C15 2.7942 0.2664 -1.6500 C.2 1 <0> -0.1279 20 C16 3.5576 -0.5967 -2.2732 C.2 1 <0> -0.1965 21 C17 2.6029 0.3839 -0.1429 C.3 1 <0> -0.0808 22 O1 2.4929 1.8494 -3.5078 O.3 1 <0> -0.5408 23 C18 2.6612 3.4307 1.2208 C.2 1 <0> 0.4825 24 O2 2.2698 4.5285 0.9022 O.co2 1 <0> -0.6268 25 O3 -0.4873 0.6902 2.3067 O.3 1 <0> -0.3245 26 C19 -0.3247 1.4486 3.4033 C.2 1 <0> 0.4878 27 O4 -0.2689 1.0403 4.5391 O.2 1 <0> -0.4544 28 O5 -1.5659 4.9133 2.6795 O.3 1 <0> -0.5357 29 H5 0.8102 4.7722 3.4364 H 1 <0> 0.0864 30 H6 0.3669 3.8056 4.8638 H 1 <0> 0.0574 31 H7 1.7303 3.3019 3.8364 H 1 <0> 0.0667 32 H8 -3.4850 3.1809 1.7232 H 1 <0> 0.1205 33 H9 -2.6212 1.5897 0.1668 H 1 <0> 0.1358 34 H10 -1.4121 0.8966 -1.5285 H 1 <0> 0.0674 35 H11 -0.4677 2.4082 -1.4959 H 1 <0> 0.0826 36 H12 0.1452 1.0407 -3.4828 H 1 <0> 0.0740 37 H13 0.5600 -0.3274 -2.4208 H 1 <0> 0.0694 38 H14 0.9292 3.0611 -1.3482 H 1 <0> 0.0851 39 H15 2.7085 3.0111 -1.0874 H 1 <0> 0.0904 40 H16 4.1289 -1.3187 -1.7086 H 1 <0> 0.1024 41 H17 3.6156 -0.5863 -3.3516 H 1 <0> 0.0968 42 H18 3.5460 0.6419 0.3389 H 1 <0> 0.0956 43 H19 2.2142 -0.5496 0.2641 H 1 <0> 0.0742 44 H20 2.5989 1.1828 -4.2002 H 1 <0> 0.3684 45 H21 -2.4270 5.3499 2.6252 H 1 <0> 0.3756 46 O6 3.9661 3.2268 1.4602 O.co2 1 <0> -0.7642 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 26 1 7 2 3 1 8 3 4 1 9 3 5 1 10 3 28 1 11 5 6 2 12 5 32 1 13 6 7 1 14 6 33 1 15 7 13 1 16 7 8 1 17 7 25 1 18 8 9 1 19 8 10 1 20 10 11 1 21 10 12 1 22 10 23 1 23 12 18 1 24 12 21 1 25 12 13 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 34 1 30 15 35 1 31 16 17 1 32 16 36 1 33 16 37 1 34 17 18 1 35 17 19 1 36 17 22 1 37 18 38 1 38 18 39 1 39 19 20 2 40 19 21 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 23 24 2 47 23 46 1 48 25 26 1 49 26 27 2 50 28 45 1 @MOLECULE ZINC01846601 11 11 0 0 0 SMALL USER_CHARGES pyran-2-one @ATOM 1 C1 1.2296 -0.6884 -0.0134 C.2 1 <0> -0.0052 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2576 3 C3 -0.0162 1.3455 0.0094 C.2 1 <0> 0.1146 4 O1 1.1237 2.0510 0.0023 O.3 1 <0> -0.2647 5 C4 2.3185 1.4368 -0.0125 C.2 1 <0> 0.4900 6 O2 3.3433 2.0975 -0.0187 O.2 1 <0> -0.4742 7 C5 2.3879 0.0318 -0.0207 C.2 1 <0> -0.2645 8 H1 1.2554 -1.7680 -0.0198 H 1 <0> 0.1458 9 H2 -0.9254 -0.5574 0.0076 H 1 <0> 0.1563 10 H3 -0.9632 1.8647 0.0167 H 1 <0> 0.1992 11 H4 3.3445 -0.4693 -0.0322 H 1 <0> 0.1601 @BOND 1 1 7 2 2 1 2 1 3 1 8 1 4 2 3 2 5 2 9 1 6 3 4 1 7 3 10 1 8 4 5 1 9 5 6 2 10 5 7 1 11 7 11 1 @MOLECULE ZINC01672862 13 12 0 0 0 SMALL USER_CHARGES pentanedinitrile @ATOM 1 C1 -0.7340 1.9612 1.2689 C.3 1 <0> -0.1166 2 C2 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0234 3 C3 0.0021 -0.0041 0.0020 C.1 1 <0> 0.1998 4 N1 0.0175 -1.1399 -0.0042 N.1 1 <0> -0.4308 5 C4 -0.7548 3.4910 1.2773 C.3 1 <0> -0.0234 6 C5 -1.4438 3.9657 2.4884 C.1 1 <0> 0.1998 7 N2 -1.9755 4.3321 3.4231 N.1 1 <0> -0.4308 8 H1 -1.7566 1.5839 1.2767 H 1 <0> 0.0818 9 H2 -0.2068 1.6001 2.1520 H 1 <0> 0.0818 10 H3 1.0047 1.8451 0.0024 H 1 <0> 0.1154 11 H4 -0.5451 1.8289 -0.8729 H 1 <0> 0.1154 12 H5 0.2678 3.8683 1.2696 H 1 <0> 0.1154 13 H6 -1.2820 3.8521 0.3943 H 1 <0> 0.1154 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 3 9 5 6 1 10 5 12 1 11 5 13 1 12 6 7 3 @MOLECULE ZINC01672861 13 12 0 0 0 SMALL USER_CHARGES 4-hydroxybutanenitrile @ATOM 1 C1 -0.7340 1.9612 1.2689 C.3 1 <0> -0.1208 2 C2 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0220 3 C3 0.0021 -0.0041 0.0020 C.1 1 <0> 0.2029 4 N1 0.0175 -1.1399 -0.0042 N.1 1 <0> -0.4309 5 C4 -0.7548 3.4910 1.2773 C.3 1 <0> 0.0761 6 O1 -1.4236 3.9519 2.4530 O.3 1 <0> -0.5753 7 H1 -1.7566 1.5839 1.2767 H 1 <0> 0.0795 8 H2 -0.2068 1.6001 2.1520 H 1 <0> 0.0795 9 H3 1.0047 1.8451 0.0024 H 1 <0> 0.1117 10 H4 -0.5451 1.8289 -0.8729 H 1 <0> 0.1117 11 H5 0.2678 3.8683 1.2696 H 1 <0> 0.0515 12 H6 -1.2820 3.8521 0.3943 H 1 <0> 0.0515 13 H7 -1.4742 4.9149 2.5248 H 1 <0> 0.3846 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 3 9 5 6 1 10 5 11 1 11 5 12 1 12 6 13 1 @MOLECULE ZINC13436049 33 33 0 0 0 SMALL USER_CHARGES (2S,4S,5S,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1373 2 C2 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0707 3 H1 -0.5266 1.8804 0.9080 H 1 <0> 0.0669 4 C3 1.4223 2.0468 -0.0005 C.3 1 <0> 0.0987 5 H2 1.4178 3.1351 0.0612 H 1 <0> 0.0570 6 C4 2.1738 1.4693 1.2018 C.3 1 <0> 0.0667 7 H3 1.7049 1.8143 2.1234 H 1 <0> 0.0831 8 O1 2.1285 0.0420 1.1493 O.3 1 <0> -0.3558 9 C5 0.8084 -0.5023 1.2042 C.3 1 <0> 0.2519 10 C6 0.8834 -2.0071 1.1702 C.2 1 <0> 0.4625 11 O2 1.9578 -2.5592 1.1979 O.co2 1 <0> -0.6072 12 O3 0.1702 -0.0840 2.4125 O.3 1 <0> -0.5669 13 C7 3.6306 1.9353 1.1651 C.3 1 <0> 0.1027 14 H4 3.6695 3.0170 1.2944 H 1 <0> 0.1010 15 C8 4.4112 1.2585 2.2936 C.3 1 <0> 0.0773 16 H5 4.3723 0.1769 2.1643 H 1 <0> 0.1223 17 C9 5.8680 1.7245 2.2569 C.3 1 <0> 0.0489 18 O4 6.6226 1.0063 3.2350 O.3 1 <0> -0.5633 19 O5 3.8304 1.6090 3.5513 O.3 1 <0> -0.5418 20 O6 4.2113 1.5848 -0.0926 O.3 1 <0> -0.5366 21 O7 2.0679 1.6384 -1.2082 O.3 1 <0> -0.5298 22 O8 -0.7069 2.0027 -1.1483 O.3 1 <0> -0.5716 23 H6 -1.0181 -0.3825 0.0655 H 1 <0> 0.0853 24 H7 0.4648 -0.3570 -0.9196 H 1 <0> 0.0892 25 H8 0.6277 -0.3653 3.2166 H 1 <0> 0.3795 26 H9 6.2846 1.5372 1.2672 H 1 <0> 0.0635 27 H10 5.9137 2.7916 2.4744 H 1 <0> 0.0427 28 H11 7.5576 1.2509 3.2680 H 1 <0> 0.3741 29 H12 3.8309 2.5587 3.7337 H 1 <0> 0.3643 30 H13 4.2108 0.6351 -0.2750 H 1 <0> 0.3890 31 H14 1.6413 1.9651 -2.0122 H 1 <0> 0.3717 32 H15 -1.6251 1.7058 -1.2097 H 1 <0> 0.3820 33 O9 -0.2434 -2.7340 1.1092 O.co2 1 <0> -0.7410 @BOND 1 1 9 1 2 1 2 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 9 10 1 16 9 12 1 17 10 11 2 18 10 33 1 19 12 25 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 19 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC01699949 16 15 0 0 0 SMALL USER_CHARGES 3-methylbutan-2-one @ATOM 1 C1 1.7323 2.2278 1.4401 C.3 1 <0> -0.1430 2 C2 1.2804 1.9746 0.0004 C.3 1 <0> -0.1382 3 C3 2.3509 1.1662 -0.7354 C.3 1 <0> -0.1454 4 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3551 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4549 6 C5 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1982 7 H1 0.9697 2.8037 1.9643 H 1 <0> 0.0615 8 H2 1.8805 1.2745 1.9474 H 1 <0> 0.0613 9 H3 2.6688 2.7856 1.4341 H 1 <0> 0.0699 10 H4 1.1445 2.8492 -0.4650 H 1 <0> 0.0875 11 H5 2.0289 0.9858 -1.7610 H 1 <0> 0.0570 12 H6 3.2873 1.7240 -0.7414 H 1 <0> 0.0643 13 H7 2.4990 0.2129 -0.2281 H 1 <0> 0.0655 14 H8 -1.6159 2.0967 0.9639 H 1 <0> 0.0865 15 H9 -1.2145 2.8960 -0.4903 H 1 <0> 0.0853 16 H10 -2.0835 1.3425 -0.4946 H 1 <0> 0.0857 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE ZINC13436051 33 33 0 0 0 SMALL USER_CHARGES (2S,4R,5S,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.7862 -0.4864 -1.2223 C.3 1 <0> -0.1430 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0744 3 H1 -1.0190 -0.3823 -0.0468 H 1 <0> 0.0511 4 C3 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0932 5 H2 -0.5273 1.8800 0.9078 H 1 <0> 0.0595 6 C4 1.4204 2.0497 -0.0005 C.3 1 <0> 0.0741 7 H3 1.9333 1.7209 0.9033 H 1 <0> 0.0907 8 O1 2.1023 1.5392 -1.1479 O.3 1 <0> -0.3611 9 C5 2.1942 0.1136 -1.1856 C.3 1 <0> 0.2568 10 C6 2.9527 -0.3087 -2.4174 C.2 1 <0> 0.4598 11 O2 3.4502 0.5255 -3.1361 O.co2 1 <0> -0.6101 12 O3 2.8799 -0.3507 -0.0210 O.3 1 <0> -0.5508 13 C7 1.4080 3.5788 -0.0528 C.3 1 <0> 0.0990 14 H4 0.9663 3.9701 0.8637 H 1 <0> 0.0992 15 C8 2.8414 4.0961 -0.1894 C.3 1 <0> 0.0781 16 H5 3.2831 3.7047 -1.1058 H 1 <0> 0.1212 17 C9 2.8289 5.6251 -0.2417 C.3 1 <0> 0.0487 18 O4 4.1529 6.1041 -0.4858 O.3 1 <0> -0.5633 19 O5 3.6127 3.6641 0.9334 O.3 1 <0> -0.5409 20 O6 0.6367 4.0107 -1.1755 O.3 1 <0> -0.5394 21 O7 -0.7077 2.0022 -1.1480 O.3 1 <0> -0.5262 22 O8 0.6337 -0.4801 1.1922 O.3 1 <0> -0.5476 23 H6 0.8533 -1.5742 -1.2065 H 1 <0> 0.0857 24 H7 0.2769 -0.1650 -2.1308 H 1 <0> 0.0878 25 H8 3.7804 -0.0097 0.0673 H 1 <0> 0.3724 26 H9 2.1692 5.9559 -1.0438 H 1 <0> 0.0628 27 H10 2.4699 6.0183 0.7094 H 1 <0> 0.0423 28 H11 4.2204 7.0677 -0.5316 H 1 <0> 0.3735 29 H12 3.2767 3.9760 1.7848 H 1 <0> 0.3641 30 H13 0.9726 3.6988 -2.0269 H 1 <0> 0.3880 31 H14 -1.6260 1.7051 -1.2087 H 1 <0> 0.3647 32 H15 0.6816 -1.4440 1.2534 H 1 <0> 0.3797 33 O9 3.0755 -1.6115 -2.7162 O.co2 1 <0> -0.7443 @BOND 1 1 9 1 2 1 2 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 9 10 1 16 9 12 1 17 10 11 2 18 10 33 1 19 12 25 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 19 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC13436054 33 33 0 0 0 SMALL USER_CHARGES (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.4237 1.6178 -0.0028 C.3 1 <0> -0.1444 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0728 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0709 4 C3 -0.7196 1.5817 1.2732 C.3 1 <0> 0.0966 5 H2 -0.7782 2.6700 1.2549 H 1 <0> 0.0734 6 C4 0.0756 1.1327 2.5019 C.3 1 <0> 0.0697 7 H3 0.0992 0.0437 2.5418 H 1 <0> 0.0823 8 O1 1.4103 1.6355 2.4137 O.3 1 <0> -0.3609 9 C5 2.1361 1.1674 1.2752 C.3 1 <0> 0.2498 10 C6 3.5313 1.7363 1.2999 C.2 1 <0> 0.4621 11 O2 3.8995 2.3927 2.2452 O.co2 1 <0> -0.6066 12 O3 2.2024 -0.2597 1.3061 O.3 1 <0> -0.5626 13 C7 -0.5914 1.6752 3.7675 C.3 1 <0> 0.1033 14 H4 -1.5765 1.2227 3.8816 H 1 <0> 0.1134 15 C8 0.2706 1.3340 4.9846 C.3 1 <0> 0.0784 16 H5 1.2556 1.7865 4.8706 H 1 <0> 0.1219 17 C9 -0.3964 1.8765 6.2502 C.3 1 <0> 0.0483 18 O4 0.4629 1.6608 7.3714 O.3 1 <0> -0.5630 19 O5 0.4072 -0.0847 5.0889 O.3 1 <0> -0.5405 20 O6 -0.7281 3.0939 3.6633 O.3 1 <0> -0.5549 21 O7 -2.0375 1.0323 1.3303 O.3 1 <0> -0.5611 22 O8 -0.7072 1.5608 -1.1470 O.3 1 <0> -0.5717 23 H6 1.9512 1.2245 -0.8718 H 1 <0> 0.0928 24 H7 1.4084 2.7068 -0.0469 H 1 <0> 0.0853 25 H8 2.6422 -0.6161 2.0901 H 1 <0> 0.3811 26 H9 -0.5813 2.9444 6.1343 H 1 <0> 0.0628 27 H10 -1.3422 1.3595 6.4126 H 1 <0> 0.0443 28 H11 0.1032 1.9808 8.2100 H 1 <0> 0.3744 29 H12 -0.4318 -0.5540 5.1928 H 1 <0> 0.3664 30 H13 0.1110 3.5632 3.5593 H 1 <0> 0.3876 31 H14 -2.5967 1.2725 0.5789 H 1 <0> 0.3833 32 H15 -0.3105 1.2861 -1.9851 H 1 <0> 0.3823 33 O9 4.3652 1.5138 0.2718 O.co2 1 <0> -0.7375 @BOND 1 1 9 1 2 1 2 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 9 10 1 16 9 12 1 17 10 11 2 18 10 33 1 19 12 25 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 19 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC12496319 42 45 0 0 0 SMALL USER_CHARGES trihydroxy-(hydroxymethyl)-dimethyl-spiro[BLAH-BLAH,2'-oxirane]one @ATOM 1 C1 4.5896 -1.3599 3.8676 C.3 1 <0> -0.1086 2 C2 3.7829 -0.5153 2.9152 C.2 1 <0> -0.1364 3 C3 2.4619 -0.4700 3.0370 C.2 1 <0> -0.0733 4 C4 1.5849 0.3541 2.1386 C.3 1 <0> 0.1096 5 H1 0.6788 -0.2115 1.9212 H 1 <0> 0.1130 6 C5 2.2857 0.6455 0.8138 C.3 1 <0> -0.0610 7 C6 3.6577 1.2705 1.0949 C.3 1 <0> 0.0807 8 H2 3.5396 2.1067 1.6305 H 1 <0> 0.0900 9 C7 4.4668 0.2467 1.8655 C.2 1 <0> 0.3874 10 O1 5.6414 0.0640 1.6222 O.2 1 <0> -0.4472 11 O2 4.3132 1.5826 -0.1359 O.3 1 <0> -0.5391 12 C8 1.4368 1.6400 -0.0029 C.3 1 <0> -0.0116 13 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0677 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0773 15 C10 -0.6549 1.6007 1.3108 C.3 1 <0> 0.0362 16 H4 -1.5288 2.2108 1.0822 H 1 <0> 0.0869 17 C11 0.4258 2.4600 2.0145 C.3 1 <0> 0.1240 18 H5 0.0189 3.2909 2.5909 H 1 <0> 0.1392 19 C12 1.3260 2.9160 0.8522 C.3 1 <0> -0.0187 20 C13 2.4754 3.8843 1.0338 C.3 1 <0> -0.0179 21 O3 1.2873 4.2147 0.3042 O.3 1 <0> -0.3113 22 O4 1.2205 1.5606 2.8109 O.3 1 <0> -0.3396 23 O5 -1.0270 0.5005 2.1434 O.3 1 <0> -0.5399 24 O6 -0.7347 1.5739 -1.1245 O.3 1 <0> -0.5454 25 C14 1.9739 1.9008 -1.4115 C.3 1 <0> -0.1282 26 C15 2.4538 -0.6546 0.0250 C.3 1 <0> 0.0815 27 O7 3.2410 -1.5742 0.7845 O.3 1 <0> -0.5579 28 H6 4.6978 -2.3649 3.4597 H 1 <0> 0.0736 29 H7 5.5753 -0.9145 4.0026 H 1 <0> 0.0682 30 H8 4.0793 -1.4111 4.8294 H 1 <0> 0.0685 31 H9 1.9963 -1.0528 3.8180 H 1 <0> 0.1277 32 H10 5.2010 1.9501 -0.0265 H 1 <0> 0.3853 33 H11 2.6107 4.3349 2.0170 H 1 <0> 0.1181 34 H12 3.3882 3.7027 0.4664 H 1 <0> 0.1208 35 H13 -1.6810 -0.0903 1.7456 H 1 <0> 0.3811 36 H14 -1.6529 1.2734 -1.1649 H 1 <0> 0.3795 37 H15 1.3321 2.6221 -1.9174 H 1 <0> 0.0688 38 H16 2.9866 2.2986 -1.3464 H 1 <0> 0.0894 39 H17 1.9857 0.9675 -1.9745 H 1 <0> 0.0584 40 H18 1.4739 -1.0903 -0.1705 H 1 <0> 0.0530 41 H19 2.9530 -0.4438 -0.9208 H 1 <0> 0.0700 42 H20 3.3885 -2.4225 0.3444 H 1 <0> 0.3802 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 31 1 9 4 5 1 10 4 22 1 11 4 6 1 12 6 7 1 13 6 12 1 14 6 26 1 15 7 8 1 16 7 9 1 17 7 11 1 18 9 10 2 19 11 32 1 20 12 19 1 21 12 13 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 24 1 26 15 16 1 27 15 17 1 28 15 23 1 29 17 18 1 30 17 19 1 31 17 22 1 32 19 21 1 33 19 20 1 34 20 21 1 35 20 33 1 36 20 34 1 37 23 35 1 38 24 36 1 39 25 37 1 40 25 38 1 41 25 39 1 42 26 27 1 43 26 40 1 44 26 41 1 45 27 42 1 @MOLECULE ZINC13517387 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0872 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1479 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1177 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1494 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0510 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1014 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1509 8 H1 -2.0861 -0.1570 -0.4124 H 1 <0> 0.1035 9 C8 -1.6545 -1.1532 1.4543 C.3 1 <0> 0.0438 10 H2 -1.8021 -0.2518 2.0490 H 1 <0> 0.1030 11 C9 -2.9435 -1.9533 1.3996 C.2 1 <0> 0.3738 12 O1 -3.8237 -1.8020 2.2216 O.2 1 <0> -0.4220 13 C10 -3.0712 -2.9182 0.3020 C.ar 1 <0> -0.2929 14 C11 -4.0969 -3.8768 0.3066 C.ar 1 <0> 0.2234 15 C12 -4.2019 -4.7673 -0.7467 C.ar 1 <0> -0.2216 16 C13 -3.2954 -4.7115 -1.7985 C.ar 1 <0> 0.2015 17 C14 -2.2752 -3.7691 -1.8056 C.ar 1 <0> -0.2021 18 C15 -2.1504 -2.8702 -0.7610 C.ar 1 <0> 0.2210 19 O2 -1.1470 -1.9614 -0.7679 O.3 1 <0> -0.2866 20 O3 -3.4079 -5.5870 -2.8289 O.3 1 <0> -0.4896 21 O4 -4.9779 -3.9296 1.3362 O.3 1 <0> -0.4793 22 O5 -0.6115 -1.9465 2.0244 O.3 1 <0> -0.5260 23 O6 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4995 24 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1299 25 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1334 26 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1323 27 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1358 28 H7 -4.9890 -5.5069 -0.7515 H 1 <0> 0.1467 29 H8 -1.5768 -3.7380 -2.6289 H 1 <0> 0.1499 30 H9 -3.9680 -5.2733 -3.5521 H 1 <0> 0.4033 31 H10 -5.7634 -3.3798 1.2103 H 1 <0> 0.4034 32 H11 -0.7788 -2.2193 2.9369 H 1 <0> 0.3893 33 H12 3.8951 2.3001 0.8601 H 1 <0> 0.3939 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 @MOLECULE ZINC13436057 33 33 0 0 0 SMALL USER_CHARGES (2S,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -2.3667 1.3872 -3.5620 C.3 1 <0> -0.1498 2 C2 -0.8998 1.7996 -3.7180 C.3 1 <0> 0.0749 3 H1 -0.4832 1.3342 -4.6113 H 1 <0> 0.0522 4 C3 -0.1167 1.3357 -2.4859 C.3 1 <0> 0.0931 5 H2 -0.1420 0.2476 -2.4266 H 1 <0> 0.0763 6 C4 -0.7573 1.9316 -1.2297 C.3 1 <0> 0.0742 7 H3 -0.6953 3.0191 -1.2707 H 1 <0> 0.0899 8 O1 -2.1284 1.5347 -1.1617 O.3 1 <0> -0.3660 9 C5 -2.9204 1.9811 -2.2642 C.3 1 <0> 0.2545 10 C6 -4.3461 1.5314 -2.0735 C.2 1 <0> 0.4594 11 O2 -4.6720 0.9730 -1.0528 O.co2 1 <0> -0.6096 12 O3 -2.8763 3.4076 -2.3360 O.3 1 <0> -0.5466 13 C7 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0998 14 H4 1.0053 1.8021 0.0021 H 1 <0> 0.1114 15 C8 -0.7334 1.9182 1.2687 C.3 1 <0> 0.0791 16 H5 -1.7560 1.5409 1.2764 H 1 <0> 0.1207 17 C9 0.0066 1.4114 2.5082 C.3 1 <0> 0.0481 18 O4 -0.7254 1.7731 3.6810 O.3 1 <0> -0.5630 19 O5 -0.7528 3.3470 1.2765 O.3 1 <0> -0.5396 20 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5577 21 O7 1.2383 1.7783 -2.5868 O.3 1 <0> -0.5529 22 O8 -0.8125 3.2213 -3.8326 O.3 1 <0> -0.5380 23 H6 -2.4375 0.3001 -3.5244 H 1 <0> 0.0838 24 H7 -2.9430 1.7607 -4.4085 H 1 <0> 0.0925 25 H8 -3.2119 3.8518 -1.5453 H 1 <0> 0.3739 26 H9 0.0991 0.3265 2.4578 H 1 <0> 0.0620 27 H10 0.9995 1.8593 2.5470 H 1 <0> 0.0438 28 H11 -0.3137 1.4832 4.5066 H 1 <0> 0.3738 29 H12 0.1251 3.7523 1.2703 H 1 <0> 0.3661 30 H13 -0.8759 -0.4094 0.0082 H 1 <0> 0.3867 31 H14 1.7065 1.4383 -3.3616 H 1 <0> 0.3739 32 H15 -1.2924 3.5851 -4.5891 H 1 <0> 0.3743 33 O9 -5.2538 1.7511 -3.0377 O.co2 1 <0> -0.7410 @BOND 1 1 9 1 2 1 2 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 9 10 1 16 9 12 1 17 10 11 2 18 10 33 1 19 12 25 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 19 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC03830788 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5263 0.0104 C.3 1 <0> -0.1427 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1151 3 C3 -1.4018 -0.5514 -0.0060 C.3 1 <0> -0.0987 4 C4 -1.9005 -0.8286 1.4232 C.3 1 <0> -0.1083 5 C5 -1.2127 0.0948 2.4101 C.3 1 <0> -0.0394 6 H1 -1.3171 1.1224 2.0733 H 1 <0> 0.0839 7 C6 -1.7760 0.0655 3.8023 C.ar 1 <0> -0.0834 8 C7 -3.1116 -0.2367 3.9969 C.ar 1 <0> -0.1053 9 C8 -3.6472 -0.2613 5.2687 C.ar 1 <0> -0.1097 10 C9 -2.8336 0.0192 6.3574 C.ar 1 <0> 0.1178 11 C10 -1.4986 0.3213 6.1603 C.ar 1 <0> -0.1297 12 C11 -0.9564 0.3528 4.8791 C.ar 1 <0> -0.0660 13 C12 0.5000 0.7079 4.7546 C.3 1 <0> -0.0799 14 C13 0.9584 0.8451 3.3002 C.3 1 <0> -0.1057 15 C14 0.2759 -0.2587 2.5049 C.3 1 <0> -0.0750 16 H2 0.3424 -1.1808 3.1216 H 1 <0> 0.0748 17 C15 0.8406 -0.5764 1.1615 C.3 1 <0> -0.0649 18 H3 0.8790 -1.6823 1.0529 H 1 <0> 0.0739 19 C16 2.2383 -0.0349 0.8255 C.3 1 <0> -0.1104 20 C17 2.2902 -0.1713 -0.7216 C.3 1 <0> -0.1835 21 C18 0.8569 -0.4078 -1.1867 C.2 1 <0> 0.3755 22 O1 0.4721 -0.8195 -2.2459 O.2 1 <0> -0.4373 23 O2 -3.3498 -0.0030 7.6149 O.3 1 <0> -0.7147 24 S1 -3.2643 -1.3618 8.2953 S.o2 1 <0> 2.7554 25 O3 -4.1558 -1.3159 9.4439 O.2 1 <0> -1.0622 26 O4 -3.6886 -2.3514 7.3173 O.2 1 <0> -1.0783 27 O5 -1.8771 -1.5492 8.6914 O.3 1 <0> -1.0786 28 H4 0.9795 1.9044 -0.2102 H 1 <0> 0.0606 29 H5 -0.7181 1.8844 -0.7451 H 1 <0> 0.0594 30 H6 -0.3323 1.8800 0.9926 H 1 <0> 0.0784 31 H7 -2.0742 0.1619 -0.4983 H 1 <0> 0.0675 32 H8 -1.4253 -1.4863 -0.5829 H 1 <0> 0.0654 33 H9 -2.9825 -0.6719 1.4630 H 1 <0> 0.0707 34 H10 -1.6928 -1.8700 1.6888 H 1 <0> 0.0674 35 H11 -3.7499 -0.4518 3.1527 H 1 <0> 0.1289 36 H12 -4.6911 -0.4960 5.4126 H 1 <0> 0.1339 37 H13 -0.8687 0.5365 7.0108 H 1 <0> 0.1348 38 H14 0.6808 1.6516 5.2709 H 1 <0> 0.0763 39 H15 1.0962 -0.0726 5.2330 H 1 <0> 0.0781 40 H16 0.6725 1.8226 2.9168 H 1 <0> 0.0663 41 H17 2.0413 0.7306 3.2493 H 1 <0> 0.0721 42 H18 2.3548 1.0005 1.1340 H 1 <0> 0.0821 43 H19 3.0079 -0.6565 1.2887 H 1 <0> 0.0752 44 H20 2.6812 0.7453 -1.1640 H 1 <0> 0.0991 45 H21 2.9182 -1.0170 -1.0010 H 1 <0> 0.0914 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 35 1 21 9 10 ar 22 9 36 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 37 1 27 12 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 40 1 33 14 41 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 2 45 23 24 1 46 24 25 2 47 24 26 2 48 24 27 1 @MOLECULE ZINC00105086 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0850 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1318 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0925 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0809 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.0953 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0795 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1551 8 H1 -1.1268 -1.7623 0.4376 H 1 <0> 0.0992 9 C8 -1.8131 -0.9178 -1.4277 C.3 1 <0> 0.0425 10 H2 -1.9695 0.0677 -1.8664 H 1 <0> 0.1058 11 C9 -3.1316 -1.6670 -1.3560 C.2 1 <0> 0.3739 12 O1 -3.4274 -2.5171 -2.1703 O.2 1 <0> -0.4203 13 C10 -4.0296 -1.3111 -0.2519 C.ar 1 <0> -0.2938 14 C11 -5.3619 -1.7535 -0.2412 C.ar 1 <0> 0.2247 15 C12 -6.1842 -1.4137 0.8181 C.ar 1 <0> -0.2178 16 C13 -5.6917 -0.6381 1.8606 C.ar 1 <0> 0.2005 17 C14 -4.3762 -0.1928 1.8526 C.ar 1 <0> -0.1972 18 C15 -3.5370 -0.5193 0.8018 C.ar 1 <0> 0.2093 19 O2 -2.2590 -0.0726 0.7939 O.3 1 <0> -0.2886 20 O3 -6.5045 -0.3122 2.8969 O.3 1 <0> -0.4892 21 O4 -5.8394 -2.5081 -1.2619 O.3 1 <0> -0.4786 22 O5 -0.8743 -1.6560 -2.2125 O.3 1 <0> -0.5318 23 O6 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4846 24 O7 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4871 25 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1363 26 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1384 27 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1384 28 H6 -7.2100 -1.7512 0.8346 H 1 <0> 0.1479 29 H7 -4.0071 0.4105 2.6688 H 1 <0> 0.1513 30 H8 -6.4900 -0.9498 3.6238 H 1 <0> 0.4040 31 H9 -5.7310 -3.4601 -1.1314 H 1 <0> 0.4047 32 H10 -1.1439 -1.7822 -3.1325 H 1 <0> 0.3963 33 H11 3.9367 -0.8389 0.8430 H 1 <0> 0.3888 34 H12 3.8938 2.3101 0.8602 H 1 <0> 0.3902 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 36 24 34 1 @MOLECULE ZINC03830787 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1333 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1085 3 C3 0.5998 -0.5498 -1.2959 C.3 1 <0> -0.0992 4 C4 2.1148 -0.3575 -1.3376 C.3 1 <0> -0.1126 5 C5 2.7244 -1.1333 -0.1682 C.3 1 <0> -0.0356 6 H1 2.3991 -2.1725 -0.2166 H 1 <0> 0.0835 7 C6 4.2257 -1.0802 -0.2118 C.ar 1 <0> -0.0833 8 C7 4.8501 -1.1890 -1.4472 C.ar 1 <0> -0.1060 9 C8 6.2247 -1.1552 -1.5446 C.ar 1 <0> -0.1107 10 C9 6.9912 -1.0123 -0.3967 C.ar 1 <0> 0.1189 11 C10 6.3684 -0.9008 0.8342 C.ar 1 <0> -0.1290 12 C11 4.9835 -0.9299 0.9305 C.ar 1 <0> -0.0640 13 C12 4.3756 -0.7797 2.3003 C.3 1 <0> -0.0796 14 C13 2.9074 -1.2040 2.3025 C.3 1 <0> -0.1071 15 C14 2.2215 -0.5075 1.1289 C.3 1 <0> -0.0755 16 H2 2.5016 0.5459 1.1324 H 1 <0> 0.0756 17 C15 0.7381 -0.5680 1.2332 C.3 1 <0> -0.0688 18 H3 0.4174 -0.0324 2.1267 H 1 <0> 0.0784 19 C16 0.2229 -2.0180 1.3090 C.3 1 <0> -0.1179 20 C17 -1.2698 -1.8771 0.9307 C.3 1 <0> -0.1845 21 C18 -1.4030 -0.5892 0.1422 C.2 1 <0> 0.3733 22 O1 -2.4251 -0.1155 -0.2927 O.2 1 <0> -0.4440 23 O2 8.3472 -0.9824 -0.4808 O.3 1 <0> -0.7144 24 S1 8.9254 0.4134 -0.6648 S.o2 1 <0> 2.7553 25 O3 10.3058 0.2459 -1.0921 O.2 1 <0> -1.0621 26 O4 8.1190 1.0744 -1.6791 O.2 1 <0> -1.0782 27 O5 8.8329 1.0822 0.6237 O.3 1 <0> -1.0782 28 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0694 29 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0618 30 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 31 H7 0.3733 -1.6132 -1.3731 H 1 <0> 0.0655 32 H8 0.1510 -0.0288 -2.1416 H 1 <0> 0.0678 33 H9 2.5088 -0.7406 -2.2789 H 1 <0> 0.0746 34 H10 2.3542 0.7016 -1.2415 H 1 <0> 0.0731 35 H11 4.2531 -1.3015 -2.3401 H 1 <0> 0.1286 36 H12 6.7027 -1.2392 -2.5094 H 1 <0> 0.1334 37 H13 6.9649 -0.7904 1.7278 H 1 <0> 0.1354 38 H14 4.9278 -1.3999 3.0063 H 1 <0> 0.0759 39 H15 4.4467 0.2629 2.6103 H 1 <0> 0.0787 40 H16 2.8372 -2.2859 2.1901 H 1 <0> 0.0682 41 H17 2.4383 -0.8998 3.2382 H 1 <0> 0.0684 42 H18 0.7445 -2.6505 0.5907 H 1 <0> 0.0794 43 H19 0.3288 -2.4124 2.3196 H 1 <0> 0.0784 44 H20 -1.5804 -2.7231 0.3176 H 1 <0> 0.0965 45 H21 -1.8797 -1.8264 1.8327 H 1 <0> 0.0964 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 35 1 21 9 10 ar 22 9 36 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 37 1 27 12 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 40 1 33 14 41 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 2 45 23 24 1 46 24 25 2 47 24 26 2 48 24 27 1 @MOLECULE ZINC12494625 49 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0930 1.3680 -0.0355 C.3 1 <0> -0.1175 2 C2 0.1712 -0.1134 0.0459 C.2 1 <0> -0.1451 3 C3 0.3911 -0.6767 1.2079 C.2 1 <0> -0.1572 4 C4 0.2651 0.1321 2.4732 C.3 1 <0> -0.0924 5 C5 -0.7088 -0.5622 3.4274 C.3 1 <0> -0.0696 6 C6 -0.8349 0.2466 4.6927 C.2 1 <0> -0.1402 7 C7 -1.8114 1.1098 4.8238 C.2 1 <0> -0.1483 8 C8 -1.9933 1.8502 6.1237 C.3 1 <0> -0.1000 9 C9 -2.0250 3.3557 5.8530 C.3 1 <0> -0.0601 10 C10 -2.2069 4.0961 7.1530 C.2 1 <0> -0.1694 11 C11 -1.1623 4.5509 7.7995 C.2 1 <0> -0.1155 12 C12 -1.3442 5.2912 9.0994 C.3 1 <0> 0.1485 13 O1 -0.3953 4.8147 10.0558 O.3 1 <0> -0.7651 14 P1 -0.3030 5.3851 11.5585 P.3 1 <0> 2.2799 15 O2 -0.1236 6.9191 11.5170 O.2 1 <0> -1.1176 16 O3 -1.6010 5.0388 12.3215 O.3 1 <0> -1.1292 17 O4 0.9552 4.7178 12.3095 O.3 1 <0> -1.0909 18 P2 1.7637 5.0619 13.6585 P.3 1 <0> 2.2111 19 O5 1.9355 6.6141 13.7829 O.2 1 <0> -1.1924 20 O6 0.9678 4.5238 14.8960 O.3 1 <0> -1.2037 21 O7 3.1746 4.3826 13.6095 O.3 1 <0> -1.2038 22 C13 -3.5906 4.3132 7.7092 C.3 1 <0> -0.1166 23 C14 0.1625 0.0623 5.8073 C.3 1 <0> -0.1247 24 C15 0.1823 -0.9468 -1.2097 C.3 1 <0> -0.1137 25 H1 0.7227 1.9094 0.4438 H 1 <0> 0.0667 26 H2 -0.1631 1.6677 -1.0811 H 1 <0> 0.0557 27 H3 -1.0297 1.5984 0.4721 H 1 <0> 0.0669 28 H4 0.6628 -1.7207 1.2592 H 1 <0> 0.1055 29 H5 1.2420 0.2166 2.9493 H 1 <0> 0.0727 30 H6 -0.1092 1.1271 2.2327 H 1 <0> 0.0726 31 H7 -1.6857 -0.6468 2.9514 H 1 <0> 0.0624 32 H8 -0.3345 -1.5573 3.6680 H 1 <0> 0.0653 33 H9 -2.4862 1.2910 4.0002 H 1 <0> 0.1024 34 H10 -2.9311 1.5446 6.5877 H 1 <0> 0.0719 35 H11 -1.1646 1.6187 6.7927 H 1 <0> 0.0807 36 H12 -1.0872 3.6613 5.3891 H 1 <0> 0.0624 37 H13 -2.8538 3.5873 5.1840 H 1 <0> 0.0589 38 H14 -0.1707 4.3953 7.4009 H 1 <0> 0.1104 39 H15 -1.1900 6.3576 8.9349 H 1 <0> 0.0573 40 H16 -2.3537 5.1238 9.4747 H 1 <0> 0.0556 41 H17 -3.8565 3.4786 8.3579 H 1 <0> 0.0651 42 H18 -3.6103 5.2399 8.2828 H 1 <0> 0.0706 43 H19 -4.3057 4.3782 6.8892 H 1 <0> 0.0507 44 H20 0.9474 0.8136 5.7205 H 1 <0> 0.0690 45 H21 -0.3413 0.1724 6.7676 H 1 <0> 0.0748 46 H22 0.6028 -0.9326 5.7401 H 1 <0> 0.0551 47 H23 -0.0186 -0.3094 -2.0707 H 1 <0> 0.0581 48 H24 1.1592 -1.4165 -1.3253 H 1 <0> 0.0610 49 H25 -0.5855 -1.7175 -1.1410 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 24 1 7 3 4 1 8 3 28 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 2 16 6 23 1 17 7 8 1 18 7 33 1 19 8 9 1 20 8 34 1 21 8 35 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 2 26 10 22 1 27 11 12 1 28 11 38 1 29 12 13 1 30 12 39 1 31 12 40 1 32 13 14 1 33 14 15 2 34 14 16 1 35 14 17 1 36 17 18 1 37 18 19 2 38 18 20 1 39 18 21 1 40 22 41 1 41 22 42 1 42 22 43 1 43 23 44 1 44 23 45 1 45 23 46 1 46 24 47 1 47 24 48 1 48 24 49 1 @MOLECULE ZINC03830786 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5224 0.0104 C.3 1 <0> -0.1424 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1168 3 C3 -1.4035 -0.5555 0.0602 C.3 1 <0> -0.0964 4 C4 -2.0128 -0.2229 1.4283 C.3 1 <0> -0.1079 5 C5 -1.1823 -0.8031 2.5690 C.3 1 <0> -0.0345 6 H1 -1.1918 -1.8970 2.4778 H 1 <0> 0.0770 7 C6 -1.8059 -0.4325 3.8903 C.ar 1 <0> -0.0835 8 C7 -3.0266 -1.0186 4.2068 C.ar 1 <0> -0.1050 9 C8 -3.6544 -0.7355 5.4001 C.ar 1 <0> -0.1107 10 C9 -3.0643 0.1450 6.2954 C.ar 1 <0> 0.1192 11 C10 -1.8500 0.7308 5.9804 C.ar 1 <0> -0.1284 12 C11 -1.2194 0.4414 4.7785 C.ar 1 <0> -0.0642 13 C12 0.1008 1.1135 4.4991 C.3 1 <0> -0.0817 14 C13 0.3639 1.1106 2.9869 C.3 1 <0> -0.1114 15 C14 0.2736 -0.3318 2.5090 C.3 1 <0> -0.0657 16 H2 0.8398 -0.9508 3.2373 H 1 <0> 0.0740 17 C15 0.8347 -0.6049 1.1526 C.3 1 <0> -0.0709 18 H3 0.8516 -1.7125 1.0148 H 1 <0> 0.0711 19 C16 2.2397 -0.0967 0.8103 C.3 1 <0> -0.1098 20 C17 2.2760 -0.2590 -0.7375 C.3 1 <0> -0.1835 21 C18 0.8296 -0.4345 -1.1930 C.2 1 <0> 0.3766 22 O1 0.4237 -0.8249 -2.2528 O.2 1 <0> -0.4377 23 O2 -3.6746 0.4300 7.4755 O.3 1 <0> -0.7143 24 S1 -3.2840 -0.5003 8.6150 S.o2 1 <0> 2.7554 25 O3 -4.2615 -0.3045 9.6743 O.2 1 <0> -1.0619 26 O4 -3.3203 -1.8548 8.0858 O.2 1 <0> -1.0783 27 O5 -1.9448 -0.1162 9.0337 O.3 1 <0> -1.0781 28 H4 1.0032 1.8994 0.0523 H 1 <0> 0.0636 29 H5 -0.5024 1.8842 -0.8968 H 1 <0> 0.0563 30 H6 -0.5715 1.8734 0.8817 H 1 <0> 0.0806 31 H7 -2.0115 -0.1077 -0.7306 H 1 <0> 0.0681 32 H8 -1.3841 -1.6396 -0.0786 H 1 <0> 0.0645 33 H9 -2.1009 0.8524 1.5501 H 1 <0> 0.0687 34 H10 -3.0170 -0.6558 1.4748 H 1 <0> 0.0656 35 H11 -3.4851 -1.7035 3.5088 H 1 <0> 0.1261 36 H12 -4.6006 -1.1989 5.6385 H 1 <0> 0.1334 37 H13 -1.3921 1.4188 6.6757 H 1 <0> 0.1360 38 H14 0.0673 2.1409 4.8529 H 1 <0> 0.0770 39 H15 0.8981 0.5717 5.0009 H 1 <0> 0.0792 40 H16 -0.4048 1.7245 2.5177 H 1 <0> 0.0724 41 H17 1.3514 1.5207 2.7915 H 1 <0> 0.0712 42 H18 2.3831 0.9379 1.1030 H 1 <0> 0.0819 43 H19 2.9983 -0.7331 1.2734 H 1 <0> 0.0747 44 H20 2.7093 0.6282 -1.1957 H 1 <0> 0.0991 45 H21 2.8589 -1.1412 -1.0025 H 1 <0> 0.0914 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 35 1 21 9 10 ar 22 9 36 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 37 1 27 12 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 40 1 33 14 41 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 2 45 23 24 1 46 24 25 2 47 24 26 2 48 24 27 1 @MOLECULE ZINC12496332 35 37 0 0 0 SMALL USER_CHARGES (2R,3R,4R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol @ATOM 1 C1 -3.9674 1.8199 -1.7155 C.3 1 <0> 0.0350 2 O1 -3.1376 1.6949 -0.5589 O.3 1 <0> -0.3491 3 C2 -1.9281 2.4530 -0.6265 C.3 1 <0> 0.0574 4 H1 -2.0763 3.3679 -1.2003 H 1 <0> 0.0991 5 C3 -0.7781 1.6063 -1.2241 C.3 1 <0> 0.0597 6 H2 -0.1292 2.2265 -1.8424 H 1 <0> 0.0882 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0561 8 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1224 9 O2 -0.7045 1.5588 1.1759 O.3 1 <0> -0.3427 10 C5 -1.3936 2.7709 0.7932 C.3 1 <0> 0.3096 11 H4 -0.6999 3.6111 0.7629 H 1 <0> 0.1222 12 N1 -2.5008 3.0509 1.7106 N.pl3 1 <0> -0.4609 13 C6 -3.1022 2.1569 2.5457 C.2 1 <0> 0.2993 14 N2 -4.0487 2.7441 3.2186 N.2 1 <0> -0.4614 15 C7 -4.1148 4.0486 2.8593 C.ar 1 <0> -0.0601 16 C8 -3.1188 4.2624 1.8913 C.ar 1 <0> 0.2925 17 N3 -2.9783 5.4751 1.3662 N.ar 1 <0> -0.5414 18 C9 -3.7524 6.4673 1.7524 C.ar 1 <0> 0.3440 19 N4 -4.6978 6.3161 2.6618 N.ar 1 <0> -0.5744 20 C10 -4.9160 5.1388 3.2387 C.ar 1 <0> 0.4469 21 N5 -5.9095 4.9900 4.1905 N.pl3 1 <0> -0.7431 22 C11 1.4190 1.6254 -0.0028 C.3 1 <0> 0.0546 23 O3 2.1523 1.0518 1.0813 O.3 1 <0> -0.5607 24 O4 -1.3000 0.5158 -1.9860 O.3 1 <0> -0.5353 25 H5 -4.2494 2.8643 -1.8492 H 1 <0> 0.0368 26 H6 -3.4209 1.4759 -2.5937 H 1 <0> 0.0563 27 H7 -4.8648 1.2149 -1.5860 H 1 <0> 0.0889 28 H8 -2.8329 1.1149 2.6356 H 1 <0> 0.2251 29 H9 -3.6092 7.4415 1.3086 H 1 <0> 0.2061 30 H10 -6.5721 4.3098 3.8771 H 1 <0> 0.3700 31 H11 -6.4561 5.7502 4.4440 H 1 <0> 0.3735 32 H12 1.8991 1.3628 -0.9454 H 1 <0> 0.0632 33 H13 1.3994 2.7098 0.1053 H 1 <0> 0.0522 34 H14 3.0707 1.3497 1.1362 H 1 <0> 0.3847 35 H15 -0.6229 -0.0794 -2.3357 H 1 <0> 0.3852 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 24 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 10 11 1 17 10 12 1 18 12 16 1 19 12 13 1 20 13 14 2 21 13 28 1 22 14 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 18 19 ar 28 18 29 1 29 19 20 ar 30 20 21 1 31 21 30 1 32 21 31 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC62236103 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1456 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1003 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1293 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0938 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0911 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0674 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1619 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0819 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5920 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4180 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0104 12 S1 0.2728 -3.7400 -1.7298 S.3 1 <0> -0.2320 13 C10 -0.8483 -5.1550 -1.5527 C.3 1 <0> -0.1038 14 C11 -1.2638 -5.6530 -2.9385 C.3 1 <0> 0.1498 15 H2 -0.3780 -5.9587 -3.4953 H 1 <0> 0.1229 16 C12 -2.1952 -6.8285 -2.7914 C.2 1 <0> 0.4985 17 O1 -3.3188 -6.7724 -3.2446 O.2 1 <0> -0.5488 18 N2 -1.7796 -7.9423 -2.1563 N.am 1 <0> -0.6921 19 C13 -2.6851 -9.0850 -2.0133 C.3 1 <0> 0.0509 20 C14 -1.9827 -10.1927 -1.2712 C.2 1 <0> 0.4905 21 O2 -0.8324 -10.0416 -0.8964 O.co2 1 <0> -0.6909 22 O3 -2.5648 -11.2400 -1.0455 O.co2 1 <0> -0.6865 23 N3 -1.9466 -4.5762 -3.6599 N.am 1 <0> -0.7002 24 C15 -1.9589 -4.5701 -5.0076 C.2 1 <0> 0.5210 25 O4 -1.4047 -5.4560 -5.6231 O.2 1 <0> -0.5242 26 C16 -2.6613 -3.4624 -5.7497 C.3 1 <0> -0.1499 27 C17 -2.5260 -3.6922 -7.2563 C.3 1 <0> -0.1119 28 C18 -3.2392 -2.5676 -8.0097 C.3 1 <0> -0.0490 29 H3 -2.8487 -1.6048 -7.6801 H 1 <0> 0.1344 30 C19 -3.0025 -2.7256 -9.4896 C.2 1 <0> 0.4922 31 O5 -3.9194 -3.0576 -10.2216 O.co2 1 <0> -0.6756 32 O6 -1.8943 -2.5214 -9.9550 O.co2 1 <0> -0.6353 33 N4 -4.6808 -2.6314 -7.7348 N.4 1 <0> -0.6141 34 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1214 35 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1240 36 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1191 37 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1212 38 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1751 39 H9 1.1426 -4.1161 0.4835 H 1 <0> 0.0911 40 H10 -0.2512 -3.0092 0.5036 H 1 <0> 0.0878 41 H11 -0.3403 -5.9562 -1.0160 H 1 <0> 0.1078 42 H12 -1.7341 -4.8493 -0.9959 H 1 <0> 0.0921 43 H13 -0.8810 -7.9872 -1.7938 H 1 <0> 0.4081 44 H14 -3.5709 -8.7793 -1.4564 H 1 <0> 0.0661 45 H15 -2.9811 -9.4398 -3.0005 H 1 <0> 0.0668 46 H16 -2.3899 -3.8676 -3.1676 H 1 <0> 0.4043 47 H17 -3.7166 -3.4544 -5.4767 H 1 <0> 0.0842 48 H18 -2.2105 -2.5057 -5.4862 H 1 <0> 0.1057 49 H19 -1.4708 -3.7002 -7.5293 H 1 <0> 0.1180 50 H20 -2.9768 -4.6489 -7.5199 H 1 <0> 0.0905 51 H21 -5.0423 -3.5226 -8.0399 H 1 <0> 0.4333 52 H22 -4.8392 -2.5256 -6.7440 H 1 <0> 0.4120 53 H23 -5.1511 -1.8897 -8.2317 H 1 <0> 0.4300 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 37 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 38 1 17 9 10 1 18 11 12 1 19 11 39 1 20 11 40 1 21 12 13 1 22 13 14 1 23 13 41 1 24 13 42 1 25 14 15 1 26 14 16 1 27 14 23 1 28 16 17 2 29 16 18 am 30 18 19 1 31 18 43 1 32 19 20 1 33 19 44 1 34 19 45 1 35 20 21 2 36 20 22 1 37 23 24 am 38 23 46 1 39 24 25 2 40 24 26 1 41 26 27 1 42 26 47 1 43 26 48 1 44 27 28 1 45 27 49 1 46 27 50 1 47 28 29 1 48 28 30 1 49 28 33 1 50 30 31 2 51 30 32 1 52 33 51 1 53 33 52 1 54 33 53 1 @MOLECULE ZINC01672226 13 13 0 0 0 SMALL USER_CHARGES furan-2,5-dicarboxylic acid @ATOM 1 C1 1.3470 -0.3935 -0.0129 C.2 1 <0> -0.2032 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2032 3 C3 -0.0165 1.3622 0.0095 C.2 1 <0> -0.0451 4 O1 1.2545 1.8040 -0.0002 O.3 1 <0> -0.1265 5 C4 2.0927 0.7515 -0.0139 C.2 1 <0> -0.0450 6 C5 3.5627 0.8217 -0.0275 C.2 1 <0> 0.5347 7 O2 4.2198 -0.2006 -0.0393 O.co2 1 <0> -0.6218 8 C6 -1.2216 2.2069 0.0201 C.2 1 <0> 0.5347 9 O3 -2.3233 1.6939 0.0227 O.co2 1 <0> -0.6217 10 H1 1.7232 -1.4058 -0.0219 H 1 <0> 0.1413 11 H2 -0.8568 -0.6588 0.0067 H 1 <0> 0.1413 12 O4 4.1804 2.0200 -0.0270 O.co2 1 <0> -0.7428 13 O5 -1.1034 3.5499 0.0268 O.co2 1 <0> -0.7428 @BOND 1 1 5 2 2 1 2 1 3 1 10 1 4 2 3 2 5 2 11 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 2 11 6 12 1 12 8 9 2 13 8 13 1 @MOLECULE ZINC32840883 55 54 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] tetradecanoate @ATOM 1 C1 -7.7880 15.6025 0.1238 C.3 1 <0> -0.1556 2 C2 -6.4528 14.8556 0.1134 C.3 1 <0> -0.1267 3 C3 -6.7119 13.3477 0.1064 C.3 1 <0> -0.1218 4 C4 -5.3767 12.6008 0.0960 C.3 1 <0> -0.1218 5 C5 -5.6358 11.0929 0.0891 C.3 1 <0> -0.1211 6 C6 -4.3005 10.3460 0.0787 C.3 1 <0> -0.1213 7 C7 -4.5597 8.8381 0.0717 C.3 1 <0> -0.1209 8 C8 -3.2244 8.0912 0.0613 C.3 1 <0> -0.1216 9 C9 -3.4836 6.5833 0.0544 C.3 1 <0> -0.1207 10 C10 -2.1483 5.8364 0.0440 C.3 1 <0> -0.1210 11 C11 -2.4074 4.3285 0.0370 C.3 1 <0> -0.1204 12 C12 -1.0722 3.5816 0.0266 C.3 1 <0> -0.1109 13 C13 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1152 14 C14 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4608 15 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.5093 16 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3478 17 C15 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0750 18 C16 1.1247 -2.1650 -0.0203 C.3 1 <0> 0.1186 19 H1 0.4534 -2.4907 0.7880 H 1 <0> 0.0708 20 C17 2.4929 -2.8410 0.0887 C.3 1 <0> 0.0571 21 O3 2.3181 -4.2549 0.1999 O.3 1 <0> -0.6024 22 O4 0.4916 -2.5645 -1.2375 O.3 1 <0> -0.5910 23 H2 -7.6017 16.6866 0.1288 H 1 <0> 0.0538 24 H3 -8.3569 15.3240 1.0232 H 1 <0> 0.0537 25 H4 -8.3654 15.3338 -0.7731 H 1 <0> 0.0537 26 H5 -5.8839 15.1341 -0.7860 H 1 <0> 0.0606 27 H6 -5.8754 15.1242 1.0103 H 1 <0> 0.0605 28 H7 -7.2808 13.0693 1.0058 H 1 <0> 0.0608 29 H8 -7.2893 13.0790 -0.7905 H 1 <0> 0.0608 30 H9 -4.8078 12.8792 -0.8034 H 1 <0> 0.0608 31 H10 -4.7992 12.8695 0.9928 H 1 <0> 0.0607 32 H11 -6.2047 10.8145 0.9885 H 1 <0> 0.0606 33 H12 -6.2133 10.8242 -0.8077 H 1 <0> 0.0607 34 H13 -3.7316 10.6245 -0.8207 H 1 <0> 0.0607 35 H14 -3.7231 10.6147 0.9756 H 1 <0> 0.0606 36 H15 -5.1286 8.5597 0.9711 H 1 <0> 0.0606 37 H16 -5.1371 8.5695 -0.8252 H 1 <0> 0.0607 38 H17 -2.6556 8.3696 -0.8381 H 1 <0> 0.0610 39 H18 -2.6469 8.3599 0.9581 H 1 <0> 0.0609 40 H19 -4.0525 6.3049 0.9538 H 1 <0> 0.0613 41 H20 -4.0611 6.3146 -0.8424 H 1 <0> 0.0614 42 H21 -1.5794 6.1149 -0.8554 H 1 <0> 0.0629 43 H22 -1.5709 6.1051 0.9409 H 1 <0> 0.0627 44 H23 -2.9763 4.0501 0.9364 H 1 <0> 0.0651 45 H24 -2.9848 4.0598 -0.8599 H 1 <0> 0.0653 46 H25 -0.5033 3.8601 -0.8728 H 1 <0> 0.0727 47 H26 -0.4948 3.8502 0.9235 H 1 <0> 0.0723 48 H27 -1.9002 1.7954 0.9189 H 1 <0> 0.1074 49 H28 -1.9087 1.8051 -0.8773 H 1 <0> 0.1084 50 H29 1.8540 -0.3376 -0.9157 H 1 <0> 0.0815 51 H30 1.8713 -0.3472 0.8804 H 1 <0> 0.0884 52 H31 3.0864 -2.6144 -0.8093 H 1 <0> 0.0562 53 H32 3.0176 -2.4652 0.9794 H 1 <0> 0.0536 54 H33 3.1956 -4.9123 0.2885 H 1 <0> 0.4193 55 H34 0.2783 -3.6275 -1.4234 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 14 1 39 13 48 1 40 13 49 1 41 14 15 2 42 14 16 1 43 16 17 1 44 17 18 1 45 17 50 1 46 17 51 1 47 18 19 1 48 18 20 1 49 18 22 1 50 20 21 1 51 20 52 1 52 20 53 1 53 21 54 1 54 22 55 1 @MOLECULE ZINC04535605 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 0.2731 4.9586 -4.9604 C.2 1 <0> -0.3402 2 C2 0.3758 4.5259 -3.6815 C.2 1 <0> 0.2348 3 N1 0.7984 5.3910 -2.7172 N.am 1 <0> -0.5124 4 C3 1.1199 6.6585 -3.0346 C.2 1 <0> 0.6458 5 O1 1.5004 7.4181 -2.1592 O.2 1 <0> -0.5318 6 N2 1.0290 7.0975 -4.2887 N.2 1 <0> -0.5752 7 C4 0.6177 6.2928 -5.2598 C.2 1 <0> 0.4613 8 N3 0.5282 6.7571 -6.5517 N.pl3 1 <0> -0.7560 9 C5 0.9090 4.9370 -1.3287 C.3 1 <0> 0.2524 10 H1 0.2748 5.5421 -0.6807 H 1 <0> 0.1091 11 C6 2.3780 5.0006 -0.8550 C.3 1 <0> 0.0649 12 H2 2.5554 5.9105 -0.2816 H 1 <0> 0.0865 13 C7 2.5368 3.7543 0.0444 C.3 1 <0> 0.1450 14 H3 2.7926 4.0480 1.0624 H 1 <0> 0.0790 15 C8 1.1449 3.0852 0.0077 C.3 1 <0> 0.0781 16 H4 0.5459 3.4046 0.8605 H 1 <0> 0.0842 17 O2 0.5480 3.5424 -1.2254 O.3 1 <0> -0.3636 18 C9 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0840 19 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5835 20 O4 3.5292 2.8752 -0.4888 O.3 1 <0> -0.7160 21 P1 4.8137 2.3900 0.3518 P.3 1 <0> 2.1233 22 O5 4.3682 1.7718 1.6206 O.2 1 <0> -1.1612 23 O6 3.2674 4.9324 -1.9714 O.3 1 <0> -0.5007 24 H5 -0.0638 4.2912 -5.7398 H 1 <0> 0.1535 25 H6 0.1215 3.5074 -3.4277 H 1 <0> 0.1832 26 H7 -0.1137 7.5231 -6.5869 H 1 <0> 0.3669 27 H8 0.2271 6.1663 -7.2596 H 1 <0> 0.3757 28 H9 1.8401 1.2428 0.8812 H 1 <0> 0.0889 29 H10 1.8231 1.2523 -0.8987 H 1 <0> 0.0715 30 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3740 31 H12 3.1674 5.6612 -2.5990 H 1 <0> 0.3481 32 O7 5.6421 1.3108 -0.5091 O.3 1 <0> -1.1753 33 O8 5.7544 3.6564 0.6732 O.3 1 <0> -1.1939 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 32 1 33 21 33 1 34 23 31 1 @MOLECULE ZINC04535606 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 0.0769 0.1921 -0.6203 C.2 1 <0> -0.3358 2 C2 1.2297 -0.5179 -0.6420 C.2 1 <0> 0.2109 3 N1 2.3333 -0.0161 -0.0199 N.am 1 <0> -0.5286 4 C3 2.2780 1.1726 0.6084 C.2 1 <0> 0.6504 5 O1 3.2757 1.6068 1.1598 O.2 1 <0> -0.5351 6 N2 1.1518 1.8831 0.6377 N.2 1 <0> -0.5766 7 C4 0.0523 1.4344 0.0462 C.2 1 <0> 0.4591 8 N3 -1.1066 2.1743 0.0878 N.pl3 1 <0> -0.7591 9 C5 3.5866 -0.7744 -0.0354 C.3 1 <0> 0.2467 10 H1 4.4238 -0.1027 -0.2254 H 1 <0> 0.1407 11 C6 3.7820 -1.4915 1.3145 C.3 1 <0> 0.0732 12 H2 2.9596 -1.2607 1.9917 H 1 <0> 0.0668 13 C7 3.7772 -2.9959 0.9492 C.3 1 <0> 0.1490 14 H3 3.2160 -3.5729 1.6843 H 1 <0> 0.0779 15 C8 3.0544 -2.9948 -0.4219 C.3 1 <0> 0.0552 16 H4 1.9736 -2.9549 -0.2860 H 1 <0> 0.0757 17 O2 3.5323 -1.7877 -1.0536 O.3 1 <0> -0.3370 18 C9 3.4475 -4.2245 -1.2430 C.3 1 <0> 0.0833 19 O3 2.7561 -4.2032 -2.4934 O.3 1 <0> -0.5852 20 O4 5.1104 -3.4942 0.8224 O.3 1 <0> -0.7143 21 P1 5.6488 -4.7754 1.6354 P.3 1 <0> 2.1230 22 O5 5.4333 -4.5663 3.0846 O.2 1 <0> -1.1580 23 O6 5.0323 -1.1231 1.9002 O.3 1 <0> -0.5026 24 H5 -0.8099 -0.1870 -1.1064 H 1 <0> 0.1535 25 H6 1.2740 -1.4716 -1.1470 H 1 <0> 0.1805 26 H7 -1.3833 2.3070 1.0395 H 1 <0> 0.3689 27 H8 -1.9090 1.8437 -0.3456 H 1 <0> 0.3751 28 H9 4.5226 -4.2133 -1.4220 H 1 <0> 0.0751 29 H10 3.1797 -5.1280 -0.6951 H 1 <0> 0.0911 30 H11 2.9576 -4.9551 -3.0671 H 1 <0> 0.3768 31 H12 5.1122 -0.1794 2.0957 H 1 <0> 0.3677 32 O7 4.8492 -6.0887 1.1580 O.3 1 <0> -1.1942 33 O8 7.2210 -4.9707 1.3493 O.3 1 <0> -1.1742 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 32 1 33 21 33 1 34 23 31 1 @MOLECULE ZINC32840885 53 52 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate @ATOM 1 C1 -0.5081 0.6613 -2.4108 C.3 1 <0> -0.1555 2 C2 -1.0414 1.3625 -1.1598 C.3 1 <0> -0.1266 3 C3 -0.2777 0.8642 0.0688 C.3 1 <0> -0.1150 4 C4 -0.8110 1.5654 1.3197 C.3 1 <0> -0.1030 5 C5 -0.0588 1.0746 2.5299 C.2 1 <0> -0.1618 6 C6 0.4945 1.9334 3.3499 C.2 1 <0> -0.1619 7 C7 0.2382 3.4088 3.1815 C.3 1 <0> -0.1027 8 C8 -0.2685 3.9924 4.5019 C.3 1 <0> -0.1146 9 C9 -0.5287 5.4904 4.3309 C.3 1 <0> -0.1208 10 C10 -1.0354 6.0741 5.6513 C.3 1 <0> -0.1209 11 C11 -1.2956 7.5720 5.4803 C.3 1 <0> -0.1203 12 C12 -1.8023 8.1557 6.8007 C.3 1 <0> -0.1110 13 C13 -2.0625 9.6537 6.6297 C.3 1 <0> -0.1153 14 C14 -2.5616 10.2285 7.9303 C.2 1 <0> 0.4608 15 O1 -2.6955 9.5135 8.8950 O.2 1 <0> -0.5093 16 O2 -2.8575 11.5349 8.0170 O.3 1 <0> -0.3478 17 C15 -3.3329 12.0194 9.3005 C.3 1 <0> 0.0750 18 C16 -3.6161 13.5200 9.2062 C.3 1 <0> 0.1186 19 H1 -2.7540 14.0634 8.7920 H 1 <0> 0.0708 20 C17 -3.9971 14.0549 10.5881 C.3 1 <0> 0.0570 21 O3 -4.1480 15.4745 10.5243 O.3 1 <0> -0.6024 22 O4 -4.6933 13.7451 8.2946 O.3 1 <0> -0.5910 23 H2 -1.0572 1.0195 -3.2941 H 1 <0> 0.0542 24 H3 -0.6461 -0.4253 -2.3090 H 1 <0> 0.0539 25 H4 0.5623 0.8855 -2.5286 H 1 <0> 0.0539 26 H5 -0.9034 2.4491 -1.2616 H 1 <0> 0.0610 27 H6 -2.1119 1.1383 -1.0420 H 1 <0> 0.0613 28 H7 -0.4157 -0.2224 0.1705 H 1 <0> 0.0616 29 H8 0.7928 1.0884 -0.0490 H 1 <0> 0.0620 30 H9 -0.6730 2.6519 1.2179 H 1 <0> 0.0768 31 H10 -1.8815 1.3412 1.4375 H 1 <0> 0.0682 32 H11 0.0256 -0.0047 2.7247 H 1 <0> 0.1089 33 H12 1.1462 1.5776 4.1614 H 1 <0> 0.1089 34 H13 1.1724 3.9126 2.8925 H 1 <0> 0.0680 35 H14 -0.5187 3.5624 2.3983 H 1 <0> 0.0767 36 H15 -1.2027 3.4886 4.7909 H 1 <0> 0.0622 37 H16 0.4884 3.8388 5.2852 H 1 <0> 0.0618 38 H17 0.4055 5.9942 4.0418 H 1 <0> 0.0621 39 H18 -1.2856 5.6440 3.5477 H 1 <0> 0.0618 40 H19 -1.9696 5.5703 5.9404 H 1 <0> 0.0631 41 H20 -0.2785 5.9205 6.4346 H 1 <0> 0.0630 42 H21 -0.3614 8.0758 5.1912 H 1 <0> 0.0652 43 H22 -2.0525 7.7256 4.6971 H 1 <0> 0.0654 44 H23 -2.7365 7.6519 7.0897 H 1 <0> 0.0727 45 H24 -1.0454 8.0021 7.5840 H 1 <0> 0.0724 46 H25 -1.1283 10.1575 6.3407 H 1 <0> 0.1075 47 H26 -2.8194 9.8073 5.8464 H 1 <0> 0.1083 48 H27 -4.2567 11.4884 9.5735 H 1 <0> 0.0815 49 H28 -2.5657 11.8386 10.0677 H 1 <0> 0.0884 50 H29 -4.9456 13.5994 10.9089 H 1 <0> 0.0562 51 H30 -3.2064 13.8022 11.3099 H 1 <0> 0.0536 52 H31 -4.4221 16.0396 11.4274 H 1 <0> 0.4193 53 H32 -5.0410 14.7697 8.0963 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 2 15 5 32 1 16 6 7 1 17 6 33 1 18 7 8 1 19 7 34 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 1 25 9 38 1 26 9 39 1 27 10 11 1 28 10 40 1 29 10 41 1 30 11 12 1 31 11 42 1 32 11 43 1 33 12 13 1 34 12 44 1 35 12 45 1 36 13 14 1 37 13 46 1 38 13 47 1 39 14 15 2 40 14 16 1 41 16 17 1 42 17 18 1 43 17 48 1 44 17 49 1 45 18 19 1 46 18 20 1 47 18 22 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 52 1 52 22 53 1 @MOLECULE ZINC17993401 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1500 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1581 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4026 4 O1 -2.3456 0.2511 0.0258 O.2 1 <0> -0.4290 5 C4 -1.6504 -1.9144 0.0075 C.2 1 <0> 0.0489 6 N1 -0.6361 -2.7391 -0.0012 N.2 1 <0> -0.3257 7 C5 -0.8038 -4.0610 -0.0596 C.2 1 <0> -0.1156 8 C6 -2.0717 -4.6052 -0.3726 C.2 1 <0> 0.4260 9 N2 -2.2343 -5.9218 -0.4134 N.pl3 1 <0> -0.5649 10 H1 -3.1086 -6.2885 -0.6182 H 1 <0> 0.4561 11 C7 -1.2245 -6.7407 -0.1802 C.cat 1 <0> 0.7428 12 N3 0.0253 -6.2843 0.1039 N.am 1 <0> -0.6113 13 C8 0.2744 -4.9577 0.1668 C.2 1 <0> 0.5753 14 O2 1.3932 -4.5420 0.4107 O.2 1 <0> -0.4160 15 N4 -1.4421 -8.0881 -0.2251 N.pl3 1 <0> -0.7703 16 N5 -3.1089 -3.7405 -0.6375 N.pl3 1 <0> -0.6792 17 C9 -3.0703 -2.4205 0.0184 C.3 1 <0> 0.1289 18 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0675 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0613 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0625 21 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1039 22 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.1066 23 H7 -2.3273 -8.4300 -0.4259 H 1 <0> 0.4482 24 H8 -3.4180 -2.5102 1.0475 H 1 <0> 0.1081 25 H9 -3.7098 -1.7251 -0.5253 H 1 <0> 0.1397 26 H10 0.7435 -6.9166 0.2629 H 1 <0> 0.4552 27 H11 -3.8360 -3.9907 -1.2287 H 1 <0> 0.4331 28 H12 -0.7114 -8.7032 -0.0562 H 1 <0> 0.4536 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 2 9 3 5 1 10 5 17 1 11 5 6 2 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 16 1 17 9 10 1 18 9 11 2 19 11 12 1 20 11 15 1 21 12 13 am 22 12 26 1 23 13 14 2 24 15 23 1 25 15 28 1 26 16 17 1 27 16 27 1 28 17 24 1 29 17 25 1 @MOLECULE ZINC01736046 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -0.7816 3.4840 -0.8611 C.2 1 <0> -0.3333 2 C2 -0.7675 2.1303 -0.8907 C.2 1 <0> 0.2223 3 N1 -0.0186 1.4515 0.0232 N.am 1 <0> -0.5130 4 C3 0.7069 2.1198 0.9386 C.2 1 <0> 0.6521 5 O1 1.3755 1.4960 1.7460 O.2 1 <0> -0.5326 6 N2 0.7073 3.4511 0.9772 N.2 1 <0> -0.5768 7 C4 -0.0104 4.1540 0.1108 C.2 1 <0> 0.4627 8 N3 -0.0026 5.5287 0.1605 N.pl3 1 <0> -0.7568 9 C5 0.0015 -0.0132 0.0053 C.3 1 <0> 0.2405 10 H1 0.5895 -0.3980 0.8385 H 1 <0> 0.1343 11 C6 0.5593 -0.5350 -1.3433 C.3 1 <0> 0.0582 12 H2 0.2259 0.0915 -2.1707 H 1 <0> 0.0858 13 C7 -0.0748 -1.9465 -1.4302 C.3 1 <0> 0.1463 14 H3 0.6342 -2.7038 -1.0955 H 1 <0> 0.0862 15 C8 -1.2827 -1.8792 -0.4758 C.3 1 <0> 0.0801 16 H4 -1.1526 -2.5891 0.3411 H 1 <0> 0.0903 17 O2 -1.3419 -0.5406 0.0448 O.3 1 <0> -0.3669 18 C9 -2.5688 -2.1971 -1.2411 C.3 1 <0> 0.0877 19 O3 -3.6694 -2.2304 -0.3302 O.3 1 <0> -0.5811 20 O4 -0.5062 -2.2220 -2.7644 O.3 1 <0> -0.7339 21 P1 -0.0052 -3.5030 -3.6011 P.3 1 <0> 2.1146 22 O5 1.4741 -3.5153 -3.6457 O.2 1 <0> -1.1520 23 O6 1.9857 -0.6143 -1.3088 O.3 1 <0> -0.5223 24 H5 -1.3710 4.0420 -1.5737 H 1 <0> 0.1559 25 H6 -1.3464 1.5944 -1.6283 H 1 <0> 0.1796 26 H7 -0.3387 5.8319 1.0522 H 1 <0> 0.3686 27 H8 -0.5284 6.0400 -0.4744 H 1 <0> 0.3765 28 H9 -2.7433 -1.4282 -1.9937 H 1 <0> 0.0597 29 H10 -2.4712 -3.1671 -1.7286 H 1 <0> 0.0903 30 H11 -4.5193 -2.4270 -0.7473 H 1 <0> 0.3728 31 H12 2.4210 0.2223 -1.0949 H 1 <0> 0.3660 32 O7 -0.5319 -4.8480 -2.8899 O.3 1 <0> -1.1897 33 O8 -0.5868 -3.4256 -5.1004 O.3 1 <0> -1.1719 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 32 1 33 21 33 1 34 23 31 1 @MOLECULE ZINC32840891 61 60 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] hexadecanoate @ATOM 1 C1 -8.8641 17.8573 0.1412 C.3 1 <0> -0.1556 2 C2 -7.5289 17.1104 0.1308 C.3 1 <0> -0.1267 3 C3 -7.7880 15.6025 0.1238 C.3 1 <0> -0.1218 4 C4 -6.4528 14.8556 0.1134 C.3 1 <0> -0.1217 5 C5 -6.7119 13.3477 0.1064 C.3 1 <0> -0.1211 6 C6 -5.3767 12.6008 0.0960 C.3 1 <0> -0.1212 7 C7 -5.6358 11.0929 0.0891 C.3 1 <0> -0.1210 8 C8 -4.3005 10.3460 0.0787 C.3 1 <0> -0.1213 9 C9 -4.5597 8.8381 0.0717 C.3 1 <0> -0.1209 10 C10 -3.2244 8.0912 0.0613 C.3 1 <0> -0.1215 11 C11 -3.4836 6.5833 0.0544 C.3 1 <0> -0.1207 12 C12 -2.1483 5.8364 0.0440 C.3 1 <0> -0.1210 13 C13 -2.4074 4.3285 0.0370 C.3 1 <0> -0.1204 14 C14 -1.0722 3.5816 0.0266 C.3 1 <0> -0.1110 15 C15 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1153 16 C16 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4608 17 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.5093 18 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3478 19 C17 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0750 20 C18 1.1247 -2.1650 -0.0203 C.3 1 <0> 0.1186 21 H1 0.4534 -2.4907 0.7880 H 1 <0> 0.0708 22 C19 2.4929 -2.8410 0.0887 C.3 1 <0> 0.0571 23 O3 2.3181 -4.2549 0.1999 O.3 1 <0> -0.6024 24 O4 0.4916 -2.5645 -1.2375 O.3 1 <0> -0.5910 25 H2 -8.6778 18.9414 0.1462 H 1 <0> 0.0538 26 H3 -9.4330 17.5788 1.0406 H 1 <0> 0.0537 27 H4 -9.4415 17.5886 -0.7557 H 1 <0> 0.0537 28 H5 -6.9600 17.3889 -0.7686 H 1 <0> 0.0606 29 H6 -6.9515 17.3790 1.0277 H 1 <0> 0.0606 30 H7 -8.3569 15.3241 1.0232 H 1 <0> 0.0608 31 H8 -8.3654 15.3338 -0.7731 H 1 <0> 0.0608 32 H9 -5.8839 15.1341 -0.7860 H 1 <0> 0.0608 33 H10 -5.8754 15.1242 1.0103 H 1 <0> 0.0607 34 H11 -7.2808 13.0693 1.0058 H 1 <0> 0.0606 35 H12 -7.2893 13.0790 -0.7905 H 1 <0> 0.0607 36 H13 -4.8078 12.8792 -0.8034 H 1 <0> 0.0606 37 H14 -4.7992 12.8695 0.9928 H 1 <0> 0.0606 38 H15 -6.2047 10.8145 0.9885 H 1 <0> 0.0605 39 H16 -6.2133 10.8242 -0.8077 H 1 <0> 0.0606 40 H17 -3.7316 10.6245 -0.8207 H 1 <0> 0.0606 41 H18 -3.7231 10.6147 0.9756 H 1 <0> 0.0606 42 H19 -5.1286 8.5597 0.9711 H 1 <0> 0.0606 43 H20 -5.1371 8.5695 -0.8252 H 1 <0> 0.0607 44 H21 -2.6556 8.3696 -0.8381 H 1 <0> 0.0610 45 H22 -2.6469 8.3599 0.9581 H 1 <0> 0.0609 46 H23 -4.0525 6.3049 0.9538 H 1 <0> 0.0613 47 H24 -4.0611 6.3146 -0.8424 H 1 <0> 0.0614 48 H25 -1.5794 6.1149 -0.8554 H 1 <0> 0.0629 49 H26 -1.5709 6.1051 0.9409 H 1 <0> 0.0627 50 H27 -2.9763 4.0501 0.9364 H 1 <0> 0.0651 51 H28 -2.9848 4.0598 -0.8599 H 1 <0> 0.0653 52 H29 -0.5033 3.8601 -0.8728 H 1 <0> 0.0727 53 H30 -0.4948 3.8502 0.9235 H 1 <0> 0.0723 54 H31 -1.9002 1.7954 0.9189 H 1 <0> 0.1074 55 H32 -1.9087 1.8051 -0.8773 H 1 <0> 0.1084 56 H33 1.8540 -0.3376 -0.9157 H 1 <0> 0.0815 57 H34 1.8713 -0.3472 0.8804 H 1 <0> 0.0884 58 H35 3.0864 -2.6144 -0.8093 H 1 <0> 0.0562 59 H36 3.0176 -2.4652 0.9794 H 1 <0> 0.0536 60 H37 3.1956 -4.9123 0.2885 H 1 <0> 0.4193 61 H38 0.2783 -3.6275 -1.4234 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 1 36 12 48 1 37 12 49 1 38 13 14 1 39 13 50 1 40 13 51 1 41 14 15 1 42 14 52 1 43 14 53 1 44 15 16 1 45 15 54 1 46 15 55 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 56 1 52 19 57 1 53 20 21 1 54 20 22 1 55 20 24 1 56 22 23 1 57 22 58 1 58 22 59 1 59 23 60 1 60 24 61 1 @MOLECULE ZINC32840892 61 60 0 0 0 SMALL USER_CHARGES [(2R)-2,3-dihydroxypropyl] hexadecanoate @ATOM 1 C1 -0.2990 1.2574 -21.1029 C.3 1 <0> -0.1556 2 C2 0.3865 0.7880 -19.8182 C.3 1 <0> -0.1267 3 C3 -0.3829 1.3180 -18.6066 C.3 1 <0> -0.1218 4 C4 0.3026 0.8486 -17.3218 C.3 1 <0> -0.1217 5 C5 -0.4669 1.3787 -16.1103 C.3 1 <0> -0.1211 6 C6 0.2186 0.9093 -14.8255 C.3 1 <0> -0.1212 7 C7 -0.5509 1.4393 -13.6139 C.3 1 <0> -0.1210 8 C8 0.1347 0.9699 -12.3292 C.3 1 <0> -0.1213 9 C9 -0.6348 1.4999 -11.1176 C.3 1 <0> -0.1209 10 C10 0.0507 1.0305 -9.8328 C.3 1 <0> -0.1216 11 C11 -0.7188 1.5606 -8.6213 C.3 1 <0> -0.1207 12 C12 -0.0332 1.0912 -7.3365 C.3 1 <0> -0.1210 13 C13 -0.8027 1.6212 -6.1249 C.3 1 <0> -0.1204 14 C14 -0.1172 1.1518 -4.8402 C.3 1 <0> -0.1109 15 C15 -0.8867 1.6818 -3.6286 C.3 1 <0> -0.1153 16 C16 -0.2114 1.2195 -2.3631 C.2 1 <0> 0.4608 17 O1 0.7832 0.5362 -2.4240 O.2 1 <0> -0.5093 18 O2 -0.7150 1.5668 -1.1683 O.3 1 <0> -0.3477 19 C17 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0750 20 C18 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1186 21 H1 -1.8023 1.3416 1.2339 H 1 <0> 0.0708 22 C19 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0571 23 O3 -0.8025 1.3380 3.6703 O.3 1 <0> -0.6024 24 O4 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5910 25 H2 0.2542 0.8763 -21.9740 H 1 <0> 0.0538 26 H3 -0.3135 2.3570 -21.1301 H 1 <0> 0.0537 27 H4 -1.3306 0.8764 -21.1283 H 1 <0> 0.0537 28 H5 0.4010 -0.3116 -19.7910 H 1 <0> 0.0606 29 H6 1.4181 1.1690 -19.7928 H 1 <0> 0.0606 30 H7 -0.3974 2.4176 -18.6338 H 1 <0> 0.0608 31 H8 -1.4145 0.9370 -18.6320 H 1 <0> 0.0608 32 H9 0.3170 -0.2510 -17.2946 H 1 <0> 0.0607 33 H10 1.3342 1.2296 -17.2964 H 1 <0> 0.0608 34 H11 -0.4813 2.4783 -16.1376 H 1 <0> 0.0606 35 H12 -1.4985 0.9977 -16.1358 H 1 <0> 0.0606 36 H13 0.2331 -0.1903 -14.7983 H 1 <0> 0.0606 37 H14 1.2502 1.2903 -14.8000 H 1 <0> 0.0606 38 H15 -0.5654 2.5389 -13.6411 H 1 <0> 0.0606 39 H16 -1.5825 1.0583 -13.6393 H 1 <0> 0.0605 40 H17 0.1492 -0.1297 -12.3021 H 1 <0> 0.0606 41 H18 1.1663 1.3509 -12.3038 H 1 <0> 0.0606 42 H19 -0.6493 2.5995 -11.1448 H 1 <0> 0.0607 43 H20 -1.6664 1.1189 -11.1430 H 1 <0> 0.0606 44 H21 0.0651 -0.0691 -9.8056 H 1 <0> 0.0609 45 H22 1.0823 1.4115 -9.8074 H 1 <0> 0.0610 46 H23 -0.7333 2.6602 -8.6486 H 1 <0> 0.0614 47 H24 -1.7504 1.1796 -8.6467 H 1 <0> 0.0613 48 H25 -0.0187 -0.0084 -7.3093 H 1 <0> 0.0627 49 H26 0.9984 1.4722 -7.3111 H 1 <0> 0.0629 50 H27 -0.8172 2.7208 -6.1521 H 1 <0> 0.0653 51 H28 -1.8343 1.2402 -6.1503 H 1 <0> 0.0651 52 H29 -0.1027 0.0522 -4.8131 H 1 <0> 0.0724 53 H30 0.9144 1.5328 -4.8147 H 1 <0> 0.0726 54 H31 -0.9012 2.7814 -3.6558 H 1 <0> 0.1083 55 H32 -1.9183 1.3007 -3.6540 H 1 <0> 0.1075 56 H33 0.0022 -0.0141 0.0019 H 1 <0> 0.0884 57 H34 1.0193 1.4665 0.0002 H 1 <0> 0.0815 58 H35 -0.0471 -0.1245 2.4092 H 1 <0> 0.0536 59 H36 0.9663 1.3477 2.5881 H 1 <0> 0.0562 60 H37 -0.4735 0.9912 4.6610 H 1 <0> 0.4193 61 H38 -1.1075 3.5427 2.1753 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 1 36 12 48 1 37 12 49 1 38 13 14 1 39 13 50 1 40 13 51 1 41 14 15 1 42 14 52 1 43 14 53 1 44 15 16 1 45 15 54 1 46 15 55 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 56 1 52 19 57 1 53 20 21 1 54 20 22 1 55 20 24 1 56 22 23 1 57 22 58 1 58 22 59 1 59 23 60 1 60 24 61 1 @MOLECULE ZINC04535613 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 2.3883 -0.4766 3.3936 C.2 1 <0> -0.3368 2 C2 1.8368 0.2815 2.4165 C.2 1 <0> 0.2275 3 N1 2.1138 1.6150 2.3712 N.am 1 <0> -0.5204 4 C3 2.9180 2.1740 3.2940 C.2 1 <0> 0.6547 5 O1 3.1511 3.3702 3.2411 O.2 1 <0> -0.5450 6 N2 3.4631 1.4427 4.2645 N.2 1 <0> -0.5837 7 C4 3.2263 0.1399 4.3455 C.2 1 <0> 0.4652 8 N3 3.7945 -0.6053 5.3525 N.pl3 1 <0> -0.7581 9 C5 1.5284 2.4454 1.3158 C.3 1 <0> 0.2365 10 H1 1.9854 3.4349 1.3130 H 1 <0> 0.1548 11 C6 1.7043 1.7679 -0.0614 C.3 1 <0> 0.0548 12 H2 1.8425 2.5173 -0.8408 H 1 <0> 0.1091 13 C7 0.3794 1.0024 -0.2751 C.3 1 <0> 0.1424 14 H3 0.5663 -0.0680 -0.3613 H 1 <0> 0.0827 15 C8 -0.4403 1.3079 0.9981 C.3 1 <0> 0.0543 16 H4 -0.3067 0.5155 1.7346 H 1 <0> 0.0770 17 O2 0.0992 2.5521 1.4946 O.3 1 <0> -0.3373 18 C9 -1.9217 1.4703 0.6517 C.3 1 <0> 0.0828 19 O3 -2.6766 1.6361 1.8536 O.3 1 <0> -0.5831 20 O4 -0.2967 1.4864 -1.4373 O.3 1 <0> -0.7302 21 P1 -0.6881 0.5421 -2.6812 P.3 1 <0> 2.1137 22 O5 0.5239 -0.1467 -3.1781 O.2 1 <0> -1.1537 23 O6 2.8085 0.8611 -0.0389 O.3 1 <0> -0.5394 24 H5 2.1860 -1.5361 3.4456 H 1 <0> 0.1553 25 H6 1.1876 -0.1665 1.6788 H 1 <0> 0.1782 26 H7 4.7908 -0.5462 5.2894 H 1 <0> 0.3678 27 H8 3.6194 -1.5577 5.4091 H 1 <0> 0.3761 28 H9 -2.0524 2.3466 0.0167 H 1 <0> 0.0707 29 H10 -2.2706 0.5832 0.1229 H 1 <0> 0.0942 30 H11 -3.6266 1.7449 1.7096 H 1 <0> 0.3756 31 H12 3.6659 1.2886 0.0926 H 1 <0> 0.3722 32 O7 -1.7697 -0.5514 -2.2053 O.3 1 <0> -1.1878 33 O8 -1.3163 1.4405 -3.8603 O.3 1 <0> -1.1701 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 32 1 33 21 33 1 34 23 31 1 @MOLECULE ZINC13540213 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7037 1.0154 0.7534 C.3 1 <0> -0.1536 2 C2 -1.6439 -0.4942 0.9950 C.3 1 <0> -0.1250 3 C3 -0.3586 -0.8394 1.7498 C.3 1 <0> -0.1220 4 C4 -0.2987 -2.3490 1.9914 C.3 1 <0> -0.1093 5 C5 0.9865 -2.6942 2.7463 C.3 1 <0> -0.1684 6 C6 1.0455 -4.1811 2.9842 C.2 1 <0> 0.3819 7 O1 0.1475 -4.8948 2.5888 O.2 1 <0> -0.4480 8 C7 2.1851 -4.7639 3.6918 C.2 1 <0> -0.2496 9 C8 2.2988 -6.0895 3.7962 C.2 1 <0> -0.0241 10 C9 1.5494 -6.9872 2.8457 C.3 1 <0> -0.0720 11 H1 1.1015 -6.4032 2.0417 H 1 <0> 0.1236 12 C10 0.4641 -7.7954 3.6014 C.3 1 <0> 0.1257 13 H2 -0.2919 -8.1693 2.9108 H 1 <0> 0.0739 14 C11 1.2825 -8.9627 4.2069 C.3 1 <0> -0.2214 15 C12 2.3015 -9.3065 3.1351 C.2 1 <0> 0.3758 16 O2 2.8620 -10.3668 2.9943 O.2 1 <0> -0.4324 17 C13 2.4854 -8.0710 2.2718 C.3 1 <0> -0.1367 18 H3 2.2114 -8.2918 1.2402 H 1 <0> 0.1113 19 C14 3.9381 -7.5952 2.3370 C.3 1 <0> -0.0840 20 C15 4.8289 -8.6072 1.6635 C.2 1 <0> -0.1874 21 C16 5.6646 -8.2255 0.7298 C.2 1 <0> -0.1316 22 C17 5.8399 -6.7593 0.4289 C.3 1 <0> -0.1062 23 C18 7.3242 -6.3964 0.5074 C.3 1 <0> -0.0865 24 C19 7.5022 -4.9078 0.2019 C.3 1 <0> -0.1830 25 C20 8.9641 -4.5504 0.2792 C.2 1 <0> 0.4876 26 O3 9.7874 -5.4070 0.5532 O.co2 1 <0> -0.6993 27 O4 9.3237 -3.4048 0.0678 O.co2 1 <0> -0.7092 28 O5 -0.1361 -7.0036 4.6285 O.3 1 <0> -0.5440 29 H4 -0.8412 1.3232 0.1621 H 1 <0> 0.0543 30 H5 -2.6193 1.2613 0.2156 H 1 <0> 0.0518 31 H6 -1.6931 1.5372 1.7103 H 1 <0> 0.0527 32 H7 -2.5063 -0.8020 1.5862 H 1 <0> 0.0597 33 H8 -1.6545 -1.0160 0.0380 H 1 <0> 0.0610 34 H9 0.5039 -0.5316 1.1586 H 1 <0> 0.0634 35 H10 -0.3480 -0.3176 2.7068 H 1 <0> 0.0611 36 H11 -1.1612 -2.6568 2.5827 H 1 <0> 0.0654 37 H12 -0.3094 -2.8708 1.0345 H 1 <0> 0.0661 38 H13 1.8490 -2.3864 2.1550 H 1 <0> 0.0980 39 H14 0.9971 -2.1724 3.7032 H 1 <0> 0.0941 40 H15 2.9347 -4.1215 4.1298 H 1 <0> 0.1341 41 H16 2.9279 -6.5189 4.5619 H 1 <0> 0.1221 42 H17 1.7839 -8.6424 5.1202 H 1 <0> 0.1123 43 H18 0.6362 -9.8176 4.4061 H 1 <0> 0.0936 44 H19 4.0293 -6.6355 1.8285 H 1 <0> 0.0930 45 H20 4.2376 -7.4841 3.3792 H 1 <0> 0.0720 46 H21 4.7782 -9.6471 1.9507 H 1 <0> 0.1150 47 H22 6.2280 -8.9616 0.1756 H 1 <0> 0.1083 48 H23 5.4664 -6.5467 -0.5728 H 1 <0> 0.0647 49 H24 5.2828 -6.1698 1.1571 H 1 <0> 0.0688 50 H25 7.6977 -6.6090 1.5091 H 1 <0> 0.0587 51 H26 7.8813 -6.9859 -0.2208 H 1 <0> 0.0589 52 H27 7.1286 -4.6953 -0.7997 H 1 <0> 0.0548 53 H28 6.9451 -4.3184 0.9301 H 1 <0> 0.0543 54 H29 -0.8220 -7.4648 5.1304 H 1 <0> 0.3758 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 2 40 20 46 1 41 21 22 1 42 21 47 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 52 1 51 24 53 1 52 25 26 2 53 25 27 1 54 28 54 1 @MOLECULE ZINC01845870 28 27 0 0 0 SMALL USER_CHARGES (2R)-2-aminooctanoic acid @ATOM 1 C1 -6.1282 5.9235 -4.1385 C.3 1 <0> -0.1548 2 C2 -4.8582 5.0708 -4.1691 C.3 1 <0> -0.1275 3 C3 -4.5287 4.5955 -2.7527 C.3 1 <0> -0.1206 4 C4 -3.2586 3.7429 -2.7834 C.3 1 <0> -0.1227 5 C5 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.1305 6 C6 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1270 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0173 8 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1378 9 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4525 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6180 11 H2 -6.9562 5.3283 -3.7531 H 1 <0> 0.0528 12 H3 -5.9704 6.7874 -3.4928 H 1 <0> 0.0540 13 H4 -6.3630 6.2621 -5.1476 H 1 <0> 0.0552 14 H5 -4.0303 5.6660 -4.5545 H 1 <0> 0.0629 15 H6 -5.0161 4.2069 -4.8148 H 1 <0> 0.0614 16 H7 -5.3566 4.0004 -2.3673 H 1 <0> 0.0598 17 H8 -4.3708 5.4595 -2.1071 H 1 <0> 0.0629 18 H9 -2.4307 4.3381 -3.1687 H 1 <0> 0.0705 19 H10 -3.4165 2.8790 -3.4290 H 1 <0> 0.0657 20 H11 -3.7570 2.6725 -0.9815 H 1 <0> 0.0538 21 H12 -2.7712 4.1316 -0.7213 H 1 <0> 0.0751 22 H13 -0.8311 3.0102 -1.7829 H 1 <0> 0.1115 23 H14 -1.8169 1.5511 -2.0432 H 1 <0> 0.0822 24 H15 -3.2699 1.5281 0.5701 H 1 <0> 0.4184 25 H16 -2.4751 0.2339 -0.1075 H 1 <0> 0.4339 26 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7024 27 N1 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6260 28 H17 -2.1243 0.7012 1.4523 H 1 <0> 0.4361 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 1 21 7 9 1 22 7 27 1 23 9 10 2 24 9 26 1 25 24 27 1 26 25 27 1 27 27 28 1 @MOLECULE ZINC32840901 65 64 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate @ATOM 1 C1 -13.2980 12.0482 -5.9575 C.3 1 <0> -0.1556 2 C2 -12.0437 11.1913 -5.7752 C.3 1 <0> -0.1266 3 C3 -11.1595 11.8061 -4.6885 C.3 1 <0> -0.1219 4 C4 -9.9052 10.9491 -4.5062 C.3 1 <0> -0.1215 5 C5 -9.0210 11.5639 -3.4195 C.3 1 <0> -0.1210 6 C6 -7.7667 10.7069 -3.2372 C.3 1 <0> -0.1210 7 C7 -6.8824 11.3217 -2.1504 C.3 1 <0> -0.1141 8 C8 -5.6281 10.4647 -1.9682 C.3 1 <0> -0.1026 9 C9 -4.7572 11.0703 -0.8977 C.2 1 <0> -0.1618 10 C10 -4.3636 10.3409 0.1168 C.2 1 <0> -0.1618 11 C11 -4.6364 8.8589 0.1301 C.3 1 <0> -0.1023 12 C12 -3.3329 8.1027 0.3947 C.3 1 <0> -0.1148 13 C13 -3.6099 6.5981 0.4083 C.3 1 <0> -0.1207 14 C14 -2.3064 5.8419 0.6728 C.3 1 <0> -0.1209 15 C15 -2.5834 4.3372 0.6864 C.3 1 <0> -0.1203 16 C16 -1.2799 3.5811 0.9509 C.3 1 <0> -0.1110 17 C17 -1.5569 2.0764 0.9645 C.3 1 <0> -0.1153 18 C18 -0.2730 1.3316 1.2251 C.2 1 <0> 0.4608 19 O1 0.7587 1.9414 1.3787 O.2 1 <0> -0.5093 20 O2 -0.2746 -0.0095 1.2810 O.3 1 <0> -0.3478 21 C19 0.9993 -0.6604 1.5295 C.3 1 <0> 0.0750 22 C20 0.8000 -2.1771 1.5584 C.3 1 <0> 0.1186 23 H1 -0.0110 -2.4598 2.2457 H 1 <0> 0.0708 24 C21 2.1155 -2.8571 1.9431 C.3 1 <0> 0.0570 25 O3 1.9016 -4.2630 2.0839 O.3 1 <0> -0.6024 26 O4 0.3906 -2.6285 0.2659 O.3 1 <0> -0.5910 27 H2 -13.9337 11.6061 -6.7388 H 1 <0> 0.0538 28 H3 -13.0064 13.0664 -6.2546 H 1 <0> 0.0537 29 H4 -13.8556 12.0881 -5.0102 H 1 <0> 0.0537 30 H5 -12.3353 10.1731 -5.4781 H 1 <0> 0.0606 31 H6 -11.4860 11.1513 -6.7225 H 1 <0> 0.0606 32 H7 -10.8679 12.8243 -4.9856 H 1 <0> 0.0608 33 H8 -11.7171 11.8461 -3.7412 H 1 <0> 0.0608 34 H9 -10.1968 9.9309 -4.2091 H 1 <0> 0.0609 35 H10 -9.3476 10.9091 -5.4535 H 1 <0> 0.0609 36 H11 -8.7294 12.5821 -3.7166 H 1 <0> 0.0609 37 H12 -9.5786 11.6039 -2.4722 H 1 <0> 0.0609 38 H13 -8.0583 9.6887 -2.9401 H 1 <0> 0.0611 39 H14 -7.2091 10.6669 -4.1845 H 1 <0> 0.0613 40 H15 -6.5908 12.3399 -2.4474 H 1 <0> 0.0613 41 H16 -7.4400 11.3616 -1.2030 H 1 <0> 0.0617 42 H17 -5.9197 9.4465 -1.6712 H 1 <0> 0.0767 43 H18 -5.0705 10.4248 -2.9155 H 1 <0> 0.0678 44 H19 -4.4520 12.1248 -0.9682 H 1 <0> 0.1087 45 H20 -3.8340 10.8102 0.9590 H 1 <0> 0.1088 46 H21 -5.3624 8.6268 0.9232 H 1 <0> 0.0680 47 H22 -5.0467 8.5528 -0.8435 H 1 <0> 0.0766 48 H23 -2.6069 8.3347 -0.3985 H 1 <0> 0.0622 49 H24 -2.9225 8.4088 1.3683 H 1 <0> 0.0617 50 H25 -4.3358 6.3661 1.2015 H 1 <0> 0.0620 51 H26 -4.0203 6.2920 -0.5653 H 1 <0> 0.0618 52 H27 -1.5805 6.0739 -0.1204 H 1 <0> 0.0631 53 H28 -1.8960 6.1480 1.6464 H 1 <0> 0.0630 54 H29 -3.3093 4.1052 1.4796 H 1 <0> 0.0652 55 H30 -2.9938 4.0311 -0.2872 H 1 <0> 0.0654 56 H31 -0.5540 3.8132 0.1577 H 1 <0> 0.0727 57 H32 -0.8695 3.8872 1.9245 H 1 <0> 0.0724 58 H33 -2.2829 1.8444 1.7577 H 1 <0> 0.1074 59 H34 -1.9673 1.7703 -0.0091 H 1 <0> 0.1084 60 H35 1.7070 -0.3988 0.7291 H 1 <0> 0.0815 61 H36 1.4000 -0.3247 2.4974 H 1 <0> 0.0884 62 H37 2.8646 -2.6770 1.1580 H 1 <0> 0.0562 63 H38 2.4768 -2.4439 2.8964 H 1 <0> 0.0536 64 H39 2.7384 -4.9218 2.3590 H 1 <0> 0.4193 65 H40 0.1979 -3.6975 0.0922 H 1 <0> 0.4175 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 8 42 1 25 8 43 1 26 9 10 2 27 9 44 1 28 10 11 1 29 10 45 1 30 11 12 1 31 11 46 1 32 11 47 1 33 12 13 1 34 12 48 1 35 12 49 1 36 13 14 1 37 13 50 1 38 13 51 1 39 14 15 1 40 14 52 1 41 14 53 1 42 15 16 1 43 15 54 1 44 15 55 1 45 16 17 1 46 16 56 1 47 16 57 1 48 17 18 1 49 17 58 1 50 17 59 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 60 1 56 21 61 1 57 22 23 1 58 22 24 1 59 22 26 1 60 24 25 1 61 24 62 1 62 24 63 1 63 25 64 1 64 26 65 1 @MOLECULE ZINC00394028 17 16 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxypentanoic acid @ATOM 1 C1 -2.9113 4.3602 -2.5237 C.3 1 <0> -0.1500 2 C2 -2.7577 3.5721 -1.2214 C.3 1 <0> -0.1199 3 C3 -1.4832 2.7279 -1.2835 C.3 1 <0> -0.1330 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0615 5 H1 -1.3548 2.6270 0.8646 H 1 <0> 0.0964 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4367 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6344 8 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5618 9 H2 -3.8193 4.9616 -2.4795 H 1 <0> 0.0477 10 H3 -2.0490 5.0134 -2.6570 H 1 <0> 0.0519 11 H4 -2.9752 3.6670 -3.3625 H 1 <0> 0.0503 12 H5 -3.6200 2.9189 -1.0881 H 1 <0> 0.0629 13 H6 -2.6938 4.2652 -0.3826 H 1 <0> 0.0573 14 H7 -0.6208 3.3811 -1.4168 H 1 <0> 0.0761 15 H8 -1.5470 2.0347 -2.1222 H 1 <0> 0.0561 16 H9 -2.4388 0.3563 -0.5840 H 1 <0> 0.3693 17 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 17 1 16 8 16 1 @MOLECULE ZINC03777403 33 35 0 0 0 SMALL USER_CHARGES 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol @ATOM 1 C1 0.6579 7.9840 -1.1634 C.ar 1 <0> -0.1124 2 C2 0.6579 7.2701 0.0359 C.ar 1 <0> -0.0682 3 C3 0.4657 7.9407 1.2449 C.ar 1 <0> -0.1165 4 C4 0.2872 9.3123 1.2530 C.ar 1 <0> 0.1756 5 C5 0.2876 10.0221 0.0559 C.ar 1 <0> 0.0147 6 C6 0.4733 9.3548 -1.1511 C.ar 1 <0> 0.1135 7 O1 0.4728 10.0508 -2.3195 O.3 1 <0> -0.4873 8 O2 0.1067 11.3698 0.0657 O.3 1 <0> -0.4967 9 O3 0.1050 9.9669 2.4311 O.3 1 <0> -0.4959 10 C7 0.8552 5.8042 0.0253 C.2 1 <0> 0.2436 11 C8 2.1656 5.2995 0.1132 C.2 1 <0> 0.0782 12 C9 2.3311 3.9317 0.1019 C.2 1 <0> -0.0037 13 C10 1.1435 3.1765 0.0024 C.ar 1 <0> -0.1593 14 C11 1.1656 1.7701 -0.0187 C.ar 1 <0> 0.2619 15 C12 -0.0089 1.0772 -0.1158 C.ar 1 <0> -0.2424 16 C13 -1.2271 1.7543 -0.1994 C.ar 1 <0> 0.2981 17 C14 -1.2769 3.1310 -0.1759 C.ar 1 <0> -0.2838 18 C15 -0.0894 3.8719 -0.0766 C.ar 1 <0> 0.1709 19 O4 -0.1166 5.0892 -0.0582 O.3 1 <0> -0.0190 20 O5 -2.3808 1.0449 -0.3004 O.3 1 <0> -0.4761 21 O6 2.3465 1.1047 0.0573 O.3 1 <0> -0.4849 22 O7 3.2342 6.1346 0.2058 O.3 1 <0> -0.4606 23 H1 0.8024 7.4666 -2.1003 H 1 <0> 0.1427 24 H2 0.4609 7.3896 2.1737 H 1 <0> 0.1469 25 H3 0.3260 11.1409 -2.3103 H 1 <0> 0.4289 26 H4 0.1069 11.9316 -0.8800 H 1 <0> 0.4347 27 H5 -0.0370 11.0577 2.4380 H 1 <0> 0.4540 28 H6 3.3047 3.4686 0.1660 H 1 <0> 0.1963 29 H7 0.0061 -0.0026 -0.1325 H 1 <0> 0.1675 30 H8 -2.2280 3.6390 -0.2372 H 1 <0> 0.1716 31 H9 -3.3452 1.5698 -0.3668 H 1 <0> 0.4653 32 H10 2.3602 0.0049 0.0405 H 1 <0> 0.4733 33 H11 4.2512 5.7210 0.2737 H 1 <0> 0.4690 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 27 1 16 10 19 2 17 10 11 1 18 11 12 2 19 11 22 1 20 12 13 1 21 12 28 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC00394027 17 16 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxypentanoic acid @ATOM 1 C1 -0.0237 5.7026 -2.5305 C.3 1 <0> -0.1500 2 C2 0.5781 5.1624 -1.2317 C.3 1 <0> -0.1200 3 C3 0.6331 3.6345 -1.2919 C.3 1 <0> -0.1330 4 C4 1.2350 3.0943 0.0069 C.3 1 <0> 0.0615 5 H1 0.6681 3.4756 0.8562 H 1 <0> 0.0965 6 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4367 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6344 8 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5617 9 H2 0.5948 5.3942 -3.3734 H 1 <0> 0.0503 10 H3 -1.0318 5.3074 -2.6557 H 1 <0> 0.0519 11 H4 -0.0629 6.7910 -2.4876 H 1 <0> 0.0478 12 H5 -0.0403 5.4707 -0.3888 H 1 <0> 0.0573 13 H6 1.5862 5.5575 -1.1064 H 1 <0> 0.0629 14 H7 1.2516 3.3262 -2.1348 H 1 <0> 0.0562 15 H8 -0.3749 3.2393 -1.4172 H 1 <0> 0.0760 16 H9 3.1600 3.2138 -0.6105 H 1 <0> 0.3693 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 17 1 16 8 16 1 @MOLECULE ZINC12496354 48 51 0 0 0 SMALL USER_CHARGES (3S,8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -1.2572 2.9762 1.0710 C.3 1 <0> -0.1340 2 C2 -0.6329 1.5989 1.3039 C.3 1 <0> -0.0575 3 C3 -1.6334 0.6825 1.9824 C.3 1 <0> -0.1024 4 C4 -2.1124 1.3983 3.2550 C.3 1 <0> -0.1155 5 C5 -0.9500 1.7447 4.1811 C.3 1 <0> -0.0725 6 H1 -0.5037 0.8153 4.5349 H 1 <0> 0.0664 7 C6 -1.4640 2.5172 5.3845 C.3 1 <0> -0.0440 8 H2 -2.2178 3.2241 5.0379 H 1 <0> 0.0739 9 C7 -2.1453 1.5623 6.3688 C.3 1 <0> -0.1083 10 C8 -2.6435 2.3529 7.5804 C.3 1 <0> -0.1522 11 C9 -1.4543 2.9783 8.3116 C.3 1 <0> 0.1076 12 H3 -0.7458 2.1973 8.5877 H 1 <0> 0.0552 13 C10 -0.7654 3.9910 7.3920 C.3 1 <0> -0.0775 14 C11 -0.3931 3.2881 6.0974 C.2 1 <0> -0.1140 15 C12 0.8325 3.3884 5.6732 C.2 1 <0> -0.1509 16 C13 1.3189 2.7306 4.4150 C.3 1 <0> -0.0834 17 C14 0.1394 2.5451 3.4539 C.3 1 <0> -0.0698 18 H4 -0.2540 3.5078 3.1276 H 1 <0> 0.0840 19 C15 0.5863 1.7270 2.2557 C.3 1 <0> -0.0837 20 H5 0.9313 0.7408 2.5665 H 1 <0> 0.0760 21 C16 1.6240 2.3914 1.3443 C.3 1 <0> -0.1138 22 C17 1.4329 1.6422 -0.0028 C.3 1 <0> -0.1572 23 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1101 24 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0566 25 O1 -0.7405 1.5766 -1.1196 O.3 1 <0> -0.5600 26 O2 -1.9152 3.6418 9.4904 O.3 1 <0> -0.5696 27 H7 -2.0484 2.8952 0.3258 H 1 <0> 0.0611 28 H8 -1.6756 3.3483 2.0062 H 1 <0> 0.0594 29 H9 -0.4922 3.6664 0.7152 H 1 <0> 0.0537 30 H10 -2.4786 0.4992 1.3189 H 1 <0> 0.0664 31 H11 -1.1550 -0.2614 2.2435 H 1 <0> 0.0626 32 H12 -2.6282 2.3163 2.9735 H 1 <0> 0.0679 33 H13 -2.8079 0.7493 3.7872 H 1 <0> 0.0623 34 H14 -2.9895 1.0769 5.8792 H 1 <0> 0.0699 35 H15 -1.4309 0.8070 6.6962 H 1 <0> 0.0639 36 H16 -3.3191 3.1405 7.2467 H 1 <0> 0.0711 37 H17 -3.1741 1.6833 8.2572 H 1 <0> 0.0658 38 H18 0.1345 4.3719 7.8748 H 1 <0> 0.0743 39 H19 -1.4456 4.8158 7.1793 H 1 <0> 0.0781 40 H20 1.5322 3.9721 6.2530 H 1 <0> 0.1052 41 H21 1.7491 1.7583 4.6553 H 1 <0> 0.0734 42 H22 2.0761 3.3584 3.9452 H 1 <0> 0.0718 43 H23 2.6315 2.2384 1.7312 H 1 <0> 0.0664 44 H24 1.4114 3.4541 1.2282 H 1 <0> 0.0706 45 H25 2.1483 0.8235 -0.0804 H 1 <0> 0.0667 46 H26 1.5619 2.3326 -0.8364 H 1 <0> 0.0724 47 H27 -0.3788 1.2990 -1.9723 H 1 <0> 0.3749 48 H28 -2.3631 3.0599 10.1196 H 1 <0> 0.3787 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 19 1 6 2 23 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 17 1 16 5 7 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 13 1 28 11 26 1 29 13 14 1 30 13 38 1 31 13 39 1 32 14 15 2 33 15 16 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 17 19 1 40 19 20 1 41 19 21 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 25 1 50 25 47 1 51 26 48 1 @MOLECULE ZINC00895820 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0986 2 C2 1.2070 -0.6823 -0.0131 C.ar 1 <0> -0.1268 3 C3 2.3995 0.0231 -0.0207 C.ar 1 <0> 0.0934 4 C4 2.3816 1.4144 -0.0130 C.ar 1 <0> 0.0885 5 C5 1.1705 2.0888 0.0021 C.ar 1 <0> -0.0508 6 C6 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1055 7 Cl1 1.1433 3.8245 0.0122 Cl 1 <0> -0.0490 8 O1 3.5497 2.1112 -0.0200 O.3 1 <0> -0.4757 9 O2 3.5850 -0.6430 -0.0351 O.3 1 <0> -0.4827 10 H1 -0.9265 -0.5555 0.0083 H 1 <0> 0.1420 11 H2 1.2185 -1.7622 -0.0194 H 1 <0> 0.1411 12 H3 -0.9598 1.9040 0.0169 H 1 <0> 0.1419 13 H4 3.8795 2.3174 -0.9053 H 1 <0> 0.3906 14 H5 3.9197 -0.8312 -0.9226 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC12496358 50 53 0 0 0 SMALL USER_CHARGES (3S,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -3.1130 1.2915 0.5475 C.3 1 <0> -0.1437 2 C2 -1.9748 2.2982 0.7266 C.3 1 <0> -0.1256 3 C3 -2.5128 3.4617 1.5242 C.3 1 <0> -0.0986 4 C4 -3.7403 4.0276 0.7933 C.3 1 <0> -0.1180 5 C5 -3.4107 4.4226 -0.6437 C.3 1 <0> -0.0681 6 H1 -2.7043 5.2523 -0.6186 H 1 <0> 0.0707 7 C6 -2.7696 3.2642 -1.4201 C.3 1 <0> -0.0600 8 H2 -3.4687 2.4319 -1.5015 H 1 <0> 0.0943 9 C7 -1.5273 2.8344 -0.6596 C.3 1 <0> -0.0733 10 H3 -0.8418 3.6739 -0.5435 H 1 <0> 0.0791 11 C8 -0.7916 1.6141 -1.2276 C.3 1 <0> -0.0995 12 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1795 13 C10 -0.7543 1.5914 1.2413 C.2 1 <0> 0.3824 14 O1 -0.4267 1.4509 2.3951 O.2 1 <0> -0.4391 15 C11 -2.3672 3.7812 -2.8057 C.3 1 <0> 0.1461 16 H4 -1.6040 4.5521 -2.6992 H 1 <0> 0.0637 17 C12 -3.5732 4.3602 -3.4863 C.2 1 <0> -0.1906 18 C13 -4.5860 4.8517 -2.8347 C.2 1 <0> -0.0876 19 C14 -4.6775 4.8931 -1.3383 C.3 1 <0> -0.0180 20 C15 -5.0245 6.3156 -0.8894 C.3 1 <0> -0.1045 21 C16 -6.2940 6.7787 -1.6069 C.3 1 <0> -0.1554 22 C17 -6.0435 6.8316 -3.1150 C.3 1 <0> 0.1081 23 H5 -5.1917 7.4803 -3.3193 H 1 <0> 0.0549 24 C18 -5.7468 5.4212 -3.6330 C.3 1 <0> -0.0792 25 O2 -7.2029 7.3465 -3.7727 O.3 1 <0> -0.5689 26 C19 -5.8229 3.9695 -0.9188 C.3 1 <0> -0.1523 27 O3 -1.8508 2.7016 -3.5866 O.3 1 <0> -0.5557 28 H6 -2.7691 0.4600 -0.0677 H 1 <0> 0.0617 29 H7 -3.4242 0.9176 1.5229 H 1 <0> 0.0599 30 H8 -3.9565 1.7799 0.0595 H 1 <0> 0.0789 31 H9 -1.7334 4.2213 1.5842 H 1 <0> 0.0627 32 H10 -2.7939 3.1385 2.5266 H 1 <0> 0.0729 33 H11 -4.0995 4.9059 1.3297 H 1 <0> 0.0692 34 H12 -4.5268 3.2731 0.7829 H 1 <0> 0.0786 35 H13 -0.1048 1.9105 -2.0204 H 1 <0> 0.0816 36 H14 -1.5000 0.8676 -1.5867 H 1 <0> 0.0788 37 H15 0.0101 0.0863 -0.0147 H 1 <0> 0.0884 38 H16 1.0063 1.4728 0.0004 H 1 <0> 0.0952 39 H17 -3.6013 4.3691 -4.5659 H 1 <0> 0.1117 40 H18 -5.1911 6.3266 0.1878 H 1 <0> 0.0728 41 H19 -4.2014 6.9860 -1.1369 H 1 <0> 0.0647 42 H20 -7.1040 6.0800 -1.3981 H 1 <0> 0.0768 43 H21 -6.5703 7.7712 -1.2508 H 1 <0> 0.0665 44 H22 -6.6260 4.7901 -3.5035 H 1 <0> 0.0821 45 H23 -5.4791 5.4665 -4.6886 H 1 <0> 0.0750 46 H24 -7.4501 8.2386 -3.4931 H 1 <0> 0.3796 47 H25 -5.9492 4.0156 0.1629 H 1 <0> 0.0666 48 H26 -6.7442 4.2888 -1.4061 H 1 <0> 0.0599 49 H27 -5.5913 2.9462 -1.2143 H 1 <0> 0.0573 50 H28 -1.5757 2.9571 -4.4778 H 1 <0> 0.3771 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 19 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 2 29 15 16 1 30 15 17 1 31 15 27 1 32 17 18 2 33 17 39 1 34 18 24 1 35 18 19 1 36 19 20 1 37 19 26 1 38 20 21 1 39 20 40 1 40 20 41 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 24 1 46 22 25 1 47 24 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC02563973 23 23 0 0 0 SMALL USER_CHARGES 2-amino-3-(1-methylimidazol-4-yl)-propanoic acid @ATOM 1 C1 -2.2111 5.1047 3.3587 C.3 1 <0> 0.0678 2 N1 -2.2270 4.3294 2.1158 N.pl3 1 <0> -0.4603 3 C2 -1.2183 4.2522 1.1937 C.2 1 <0> -0.0466 4 C3 -1.6488 3.4362 0.2127 C.2 1 <0> -0.0330 5 N2 -2.8886 3.0303 0.5247 N.2 1 <0> -0.4841 6 C4 -3.2395 3.5574 1.6658 C.2 1 <0> 0.1915 7 C5 -0.8757 3.0517 -1.0224 C.3 1 <0> -0.0374 8 C6 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0066 9 H1 -1.8010 1.1074 -1.0883 H 1 <0> 0.1436 10 C7 -0.1304 1.1406 -2.4157 C.2 1 <0> 0.4572 11 O1 1.0369 0.8287 -2.4262 O.co2 1 <0> -0.6189 12 H2 -2.6013 6.1045 3.1682 H 1 <0> 0.0822 13 H3 -2.8321 4.6084 4.1045 H 1 <0> 0.0924 14 H4 -1.1883 5.1781 3.7281 H 1 <0> 0.0889 15 H5 -0.2610 4.7497 1.2435 H 1 <0> 0.1790 16 H6 -4.1847 3.4047 2.1655 H 1 <0> 0.2102 17 H7 0.1310 3.4655 -0.9644 H 1 <0> 0.0937 18 H8 -1.3804 3.4460 -1.9044 H 1 <0> 0.1209 19 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.4321 20 H10 0.9253 1.3792 0.0006 H 1 <0> 0.4312 21 O2 -0.8347 1.1430 -3.5584 O.co2 1 <0> -0.7001 22 N3 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6229 23 H11 -0.4761 1.3157 0.8986 H 1 <0> 0.4190 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 4 7 1 11 5 6 2 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 22 1 19 10 11 2 20 10 21 1 21 19 22 1 22 20 22 1 23 22 23 1 @MOLECULE ZINC26751294 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0866 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0643 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1212 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0501 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0880 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0707 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1831 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0768 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1607 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1762 11 H5 1.4079 2.7053 0.0031 H 1 <0> 0.0642 12 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7272 13 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1582 14 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1955 15 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1996 16 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.1918 17 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7384 18 P2 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1847 19 O6 4.4138 -0.7400 0.0120 O.2 1 <0> -1.0836 20 O7 4.3205 -0.9395 2.5253 O.3 1 <0> -1.1035 21 O8 3.1905 -2.7434 1.0739 O.3 1 <0> -0.9006 22 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7309 23 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.2114 24 O10 3.7364 3.1052 4.0706 O.2 1 <0> -1.1152 25 O11 1.6425 2.8948 5.4623 O.3 1 <0> -1.1086 26 O12 3.5834 1.2446 5.8461 O.3 1 <0> -0.8888 27 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5264 28 O14 -0.7482 3.0081 1.2747 O.3 1 <0> -0.7297 29 P4 -2.1102 3.8665 1.2923 P.3 1 <0> 2.2290 30 O15 -3.0027 3.4407 0.1052 O.2 1 <0> -1.1203 31 O16 -2.8615 3.6132 2.6183 O.3 1 <0> -1.1187 32 O17 -1.7592 5.4326 1.1651 O.3 1 <0> -0.8882 33 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5134 34 H6 3.1853 1.4858 1.2289 H 1 <0> 0.0789 35 H7 3.9653 -3.3216 1.0567 H 1 <0> 0.3926 36 H8 3.9940 1.7733 6.5439 H 1 <0> 0.3908 37 H9 -1.5747 1.2350 3.7553 H 1 <0> 0.3529 38 H10 -2.5342 6.0109 1.1689 H 1 <0> 0.3946 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3454 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 33 1 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 22 1 14 9 10 1 15 9 17 1 16 9 34 1 17 10 11 1 18 10 12 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 17 18 1 24 18 19 2 25 18 20 1 26 18 21 1 27 21 35 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 26 36 1 33 27 37 1 34 28 29 1 35 29 30 2 36 29 31 1 37 29 32 1 38 32 38 1 39 33 39 1 @MOLECULE ZINC12496362 51 54 0 0 0 SMALL USER_CHARGES (8S,13S,14R,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 3.0910 2.4825 -3.3957 C.3 1 <0> -0.1613 2 C2 2.7725 2.6040 -1.9041 C.3 1 <0> -0.1593 3 C3 1.8638 1.4481 -1.4809 C.3 1 <0> 0.1427 4 C4 0.5711 1.4570 -2.3173 C.3 1 <0> -0.1530 5 C5 -0.5992 1.6058 -1.3188 C.3 1 <0> -0.1167 6 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0731 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0867 8 C7 1.4299 1.6259 -0.0029 C.3 1 <0> -0.0129 9 C8 1.4465 3.1007 0.2890 C.2 1 <0> -0.0984 10 C9 0.4631 3.7411 0.8997 C.2 1 <0> -0.1477 11 C10 -0.7074 3.0719 1.3387 C.2 1 <0> -0.0128 12 C11 -1.7119 3.7993 1.8974 C.2 1 <0> -0.1286 13 C12 -1.5074 5.2821 2.0932 C.3 1 <0> -0.0795 14 C13 -2.8237 6.0276 1.8905 C.3 1 <0> -0.1587 15 C14 -3.9253 5.3398 2.6528 C.2 1 <0> 0.3851 16 O1 -4.7900 6.0005 3.1941 O.2 1 <0> -0.4718 17 C15 -3.9579 3.9443 2.7411 C.2 1 <0> -0.2588 18 C16 -2.9030 3.1911 2.3200 C.2 1 <0> 0.0334 19 C17 -3.0358 1.6876 2.2957 C.3 1 <0> -0.0994 20 C18 -2.2611 1.1463 1.0905 C.3 1 <0> -0.1118 21 C19 -0.7990 1.5802 1.2042 C.3 1 <0> -0.0506 22 H2 -0.3876 1.1238 2.1045 H 1 <0> 0.0892 23 C20 2.3322 0.8377 0.9487 C.3 1 <0> -0.0918 24 C21 3.7495 1.4121 0.9007 C.3 1 <0> -0.1541 25 O2 2.5458 0.2031 -1.6454 O.3 1 <0> -0.5508 26 H3 3.5967 1.5353 -3.5832 H 1 <0> 0.0549 27 H4 2.1648 2.5197 -3.9692 H 1 <0> 0.0589 28 H5 3.7383 3.3060 -3.6972 H 1 <0> 0.0593 29 H6 2.2667 3.5511 -1.7165 H 1 <0> 0.0783 30 H7 3.6986 2.5668 -1.3306 H 1 <0> 0.0785 31 H8 0.5803 2.2985 -3.0100 H 1 <0> 0.0731 32 H9 0.4762 0.5212 -2.8682 H 1 <0> 0.0737 33 H10 -1.4474 0.9953 -1.6285 H 1 <0> 0.0696 34 H11 -0.8923 2.6515 -1.2248 H 1 <0> 0.0699 35 H12 2.3112 3.6703 -0.0179 H 1 <0> 0.1214 36 H13 0.5546 4.8038 1.0689 H 1 <0> 0.1260 37 H14 -1.1404 5.4658 3.1030 H 1 <0> 0.0808 38 H15 -0.7730 5.6435 1.3733 H 1 <0> 0.0887 39 H16 -3.0543 6.0383 0.9175 H 1 <0> 0.0888 40 H17 -2.7191 7.0513 2.2501 H 1 <0> 0.0943 41 H18 -4.8311 3.4569 3.1491 H 1 <0> 0.1341 42 H19 -2.6231 1.2691 3.2136 H 1 <0> 0.0888 43 H20 -4.0873 1.4147 2.2070 H 1 <0> 0.0864 44 H21 -2.3198 0.0580 1.0778 H 1 <0> 0.0783 45 H22 -2.6903 1.5457 0.1716 H 1 <0> 0.0728 46 H23 1.9436 0.9136 1.9642 H 1 <0> 0.0584 47 H24 2.3539 -0.2090 0.6452 H 1 <0> 0.0788 48 H25 4.3923 0.8506 1.5786 H 1 <0> 0.0521 49 H26 4.1381 1.3363 -0.1149 H 1 <0> 0.0652 50 H27 3.7277 2.4588 1.2041 H 1 <0> 0.0493 51 H28 2.8426 0.0338 -2.5500 H 1 <0> 0.3735 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 8 1 9 3 4 1 10 3 25 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 21 1 19 6 8 1 20 8 9 1 21 8 23 1 22 9 10 2 23 9 35 1 24 10 11 1 25 10 36 1 26 11 21 1 27 11 12 2 28 12 18 1 29 12 13 1 30 13 14 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 16 2 37 15 17 1 38 17 18 2 39 17 41 1 40 18 19 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 21 1 45 20 44 1 46 20 45 1 47 21 22 1 48 23 24 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 @MOLECULE ZINC01683353 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1091 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0083 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0489 4 C4 2.3961 0.0285 -0.0201 C.ar 1 <0> 0.0041 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0489 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0083 7 N1 1.2285 -2.1589 -0.0197 N.pl3 1 <0> 0.0295 8 O1 2.2836 -2.7491 -0.0338 O.2 1 <0> -0.1374 9 O2 0.1899 -2.7776 -0.0123 O.3 1 <0> -0.1357 10 N2 3.6490 2.1682 -0.0221 N.pl3 1 <0> 0.0295 11 O3 3.6326 3.3771 -0.0163 O.2 1 <0> -0.1359 12 O4 4.7040 1.5780 -0.0353 O.3 1 <0> -0.1372 13 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1747 14 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1745 15 H3 3.3385 -0.4987 -0.0326 H 1 <0> 0.1830 16 H4 -0.9258 -0.5567 0.0082 H 1 <0> 0.1745 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC12496366 51 54 0 0 0 SMALL USER_CHARGES (8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 2.6067 -0.2568 2.6682 C.3 1 <0> -0.1602 2 C2 1.4963 0.2454 1.7431 C.3 1 <0> -0.1464 3 C3 2.0750 1.2618 0.7567 C.3 1 <0> 0.1455 4 C4 2.6993 2.4567 1.5207 C.3 1 <0> -0.1511 5 C5 1.8528 3.7048 1.1481 C.3 1 <0> -0.1136 6 C6 0.5063 3.0967 0.7416 C.3 1 <0> -0.0795 7 H1 -0.0643 2.7838 1.6161 H 1 <0> 0.0843 8 C7 0.9638 1.8657 -0.0921 C.3 1 <0> -0.0302 9 C8 -0.2393 1.0245 -0.3487 C.2 1 <0> -0.0805 10 C9 -1.3994 1.6512 -0.6112 C.2 1 <0> -0.1568 11 C10 -1.5147 3.0668 -0.6130 C.2 1 <0> -0.0160 12 C11 -2.7033 3.6372 -0.9681 C.2 1 <0> -0.1300 13 C12 -3.7844 2.7381 -1.5172 C.3 1 <0> -0.0799 14 C13 -5.1648 3.2697 -1.1439 C.3 1 <0> -0.1597 15 C14 -5.2341 4.7481 -1.4241 C.2 1 <0> 0.3853 16 O1 -6.2509 5.2330 -1.8806 O.2 1 <0> -0.4717 17 C15 -4.1291 5.5628 -1.1588 C.2 1 <0> -0.2605 18 C16 -2.9115 5.0206 -0.8682 C.2 1 <0> 0.0345 19 C17 -1.7882 5.9388 -0.4519 C.3 1 <0> -0.0995 20 C18 -0.8687 5.1878 0.5186 C.3 1 <0> -0.1100 21 C19 -0.3512 3.9360 -0.1855 C.3 1 <0> -0.0552 22 H2 0.2310 4.2237 -1.0610 H 1 <0> 0.1017 23 C20 1.5525 2.3385 -1.4228 C.3 1 <0> -0.0979 24 C21 1.8239 1.1285 -2.3190 C.3 1 <0> -0.1558 25 O2 3.0546 0.6411 -0.0783 O.3 1 <0> -0.5426 26 H3 3.3878 -0.7311 2.0741 H 1 <0> 0.0555 27 H4 3.0289 0.5840 3.2186 H 1 <0> 0.0591 28 H5 2.1944 -0.9809 3.3709 H 1 <0> 0.0590 29 H6 0.7152 0.7197 2.3372 H 1 <0> 0.0720 30 H7 1.0741 -0.5954 1.1926 H 1 <0> 0.0716 31 H8 3.7342 2.6000 1.2099 H 1 <0> 0.0749 32 H9 2.6528 2.2803 2.5953 H 1 <0> 0.0744 33 H10 2.3024 4.2402 0.3118 H 1 <0> 0.0731 34 H11 1.7344 4.3646 2.0076 H 1 <0> 0.0707 35 H12 -0.1802 -0.0537 -0.3288 H 1 <0> 0.1241 36 H13 -2.2757 1.0569 -0.8242 H 1 <0> 0.1249 37 H14 -3.6619 1.7361 -1.1060 H 1 <0> 0.0892 38 H15 -3.6977 2.6942 -2.6029 H 1 <0> 0.0809 39 H16 -5.3318 3.1095 -0.1711 H 1 <0> 0.0888 40 H17 -5.9226 2.7532 -1.7330 H 1 <0> 0.0938 41 H18 -4.2413 6.6367 -1.1839 H 1 <0> 0.1343 42 H19 -2.1999 6.8189 0.0421 H 1 <0> 0.0867 43 H20 -1.2205 6.2433 -1.3312 H 1 <0> 0.0892 44 H21 -1.4283 4.9035 1.4097 H 1 <0> 0.0711 45 H22 -0.0301 5.8255 0.7983 H 1 <0> 0.0794 46 H23 0.8453 3.0050 -1.9165 H 1 <0> 0.0603 47 H24 2.4856 2.8708 -1.2386 H 1 <0> 0.0678 48 H25 2.1236 1.4701 -3.3097 H 1 <0> 0.0428 49 H26 2.6225 0.5268 -1.8851 H 1 <0> 0.0885 50 H27 0.9188 0.5266 -2.4007 H 1 <0> 0.0457 51 H28 3.7875 0.2387 0.4076 H 1 <0> 0.3676 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 8 1 9 3 4 1 10 3 25 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 21 1 19 6 8 1 20 8 9 1 21 8 23 1 22 9 10 2 23 9 35 1 24 10 11 1 25 10 36 1 26 11 21 1 27 11 12 2 28 12 18 1 29 12 13 1 30 13 14 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 16 2 37 15 17 1 38 17 18 2 39 17 41 1 40 18 19 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 21 1 45 20 44 1 46 20 45 1 47 21 22 1 48 23 24 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0390 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1488 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1226 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0125 5 H2 -2.0445 -0.1720 -0.6831 H 1 <0> 0.0692 6 C4 -1.4254 -2.0771 0.1688 C.3 1 <0> 0.1149 7 H3 -1.7732 -2.4809 -0.7820 H 1 <0> 0.0354 8 C5 -2.4087 -2.4037 1.2826 C.2 1 <0> 0.2964 9 O1 -2.7322 -3.4963 1.6831 O.2 1 <0> -0.4072 10 C6 -2.8876 -1.0716 1.7735 C.2 1 <0> 0.4277 11 O2 -3.9067 -0.8679 2.3983 O.2 1 <0> -0.4475 12 O3 -1.9887 -0.1357 1.3993 O.3 1 <0> -0.3328 13 O4 -0.1224 -2.5746 0.4798 O.3 1 <0> -0.8201 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5159 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5620 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0406 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0569 18 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3523 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3692 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC01538404 44 43 0 0 0 SMALL USER_CHARGES 2-hydroxytetradecanoic acid @ATOM 1 C1 -0.6334 1.5256 11.2601 C.3 1 <0> -0.1536 2 C2 0.0827 1.0321 10.0013 C.3 1 <0> -0.1262 3 C3 -0.6573 1.5390 8.7618 C.3 1 <0> -0.1211 4 C4 0.0589 1.0456 7.5030 C.3 1 <0> -0.1211 5 C5 -0.6811 1.5524 6.2635 C.3 1 <0> -0.1204 6 C6 0.0350 1.0590 5.0047 C.3 1 <0> -0.1205 7 C7 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1201 8 C8 0.0111 1.0724 2.5063 C.3 1 <0> -0.1203 9 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1189 10 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1200 11 C11 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1134 12 C12 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1321 13 C13 -0.7766 1.6061 -3.7298 C.3 1 <0> 0.0622 14 H1 -0.8691 2.6910 -3.6795 H 1 <0> 0.0960 15 C14 -0.0047 1.2246 -4.9667 C.2 1 <0> 0.4367 16 O1 -0.4819 0.4500 -5.7617 O.co2 1 <0> -0.6345 17 O2 -2.0783 1.0188 -3.7808 O.3 1 <0> -0.5616 18 H2 -0.6482 2.6154 11.2661 H 1 <0> 0.0530 19 H3 -1.6560 1.1483 11.2679 H 1 <0> 0.0530 20 H4 -0.1062 1.1645 12.1432 H 1 <0> 0.0523 21 H5 0.0975 -0.0577 9.9953 H 1 <0> 0.0601 22 H6 1.1053 1.4094 9.9936 H 1 <0> 0.0601 23 H7 -0.6721 2.6289 8.7678 H 1 <0> 0.0603 24 H8 -1.6799 1.1617 8.7695 H 1 <0> 0.0603 25 H9 0.0736 -0.0443 7.4970 H 1 <0> 0.0602 26 H10 1.0815 1.4228 7.4953 H 1 <0> 0.0603 27 H11 -0.6959 2.6423 6.2695 H 1 <0> 0.0601 28 H12 -1.7037 1.1751 6.2712 H 1 <0> 0.0600 29 H13 0.0498 -0.0309 4.9987 H 1 <0> 0.0599 30 H14 1.0576 1.4363 4.9969 H 1 <0> 0.0601 31 H15 -0.7198 2.6557 3.7711 H 1 <0> 0.0598 32 H16 -1.7276 1.1885 3.7729 H 1 <0> 0.0597 33 H17 0.0259 -0.0175 2.5003 H 1 <0> 0.0595 34 H18 1.0337 1.4497 2.4986 H 1 <0> 0.0599 35 H19 -0.7436 2.6691 1.2728 H 1 <0> 0.0594 36 H20 -1.7514 1.2020 1.2746 H 1 <0> 0.0593 37 H21 0.0021 -0.0041 0.0020 H 1 <0> 0.0581 38 H22 1.0099 1.4631 0.0003 H 1 <0> 0.0596 39 H23 -1.7753 1.2154 -1.2238 H 1 <0> 0.0631 40 H24 -0.7675 2.6825 -1.2255 H 1 <0> 0.0571 41 H25 0.9860 1.4765 -2.4981 H 1 <0> 0.0757 42 H26 -0.0218 0.0093 -2.4963 H 1 <0> 0.0558 43 H27 -2.0726 0.0530 -3.8269 H 1 <0> 0.3691 44 O3 1.2130 1.7454 -5.1851 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 11 1 30 10 37 1 31 10 38 1 32 11 12 1 33 11 39 1 34 11 40 1 35 12 13 1 36 12 41 1 37 12 42 1 38 13 14 1 39 13 15 1 40 13 17 1 41 15 16 2 42 15 44 1 43 17 43 1 @MOLECULE ZINC18169763 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3995 1.1660 -0.5914 C.ar 1 <0> -0.1323 2 C2 0.6737 2.0294 -0.4509 C.ar 1 <0> -0.0816 3 C3 1.9336 1.5372 -0.1704 C.ar 1 <0> -0.1540 4 C4 2.1303 0.1726 -0.0273 C.ar 1 <0> 0.1459 5 C5 1.0475 -0.7036 -0.1683 C.ar 1 <0> -0.1105 6 C6 -0.2202 -0.1942 -0.4521 C.ar 1 <0> -0.0536 7 C7 1.2463 -2.1605 -0.0183 C.2 1 <0> 0.3762 8 N1 0.5427 -2.8264 0.8477 N.2 1 <0> -0.4145 9 O1 -0.3298 -2.1415 1.7279 O.3 1 <0> -0.3872 10 O2 2.1622 -2.8017 -0.7838 O.3 1 <0> -0.4361 11 O3 3.3682 -0.3124 0.2479 O.3 1 <0> -0.4883 12 H1 -1.3819 1.5596 -0.8066 H 1 <0> 0.1337 13 H2 0.5250 3.0934 -0.5615 H 1 <0> 0.1333 14 H3 2.7663 2.2164 -0.0627 H 1 <0> 0.1363 15 H4 -1.0600 -0.8644 -0.5622 H 1 <0> 0.1301 16 H5 -0.8102 -2.7207 2.3352 H 1 <0> 0.4032 17 H6 2.2205 -3.7519 -0.6143 H 1 <0> 0.4061 18 H7 3.5888 -0.3160 1.1894 H 1 <0> 0.3932 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 10 1 15 8 9 1 16 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE ZINC12493517 12 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3532 0.0095 C.2 1 <0> 0.2992 2 N1 1.1909 1.8497 0.0006 N.2 1 <0> -0.4800 3 C2 2.0783 0.8130 -0.0134 C.2 1 <0> 0.2888 4 N2 3.3739 0.6711 -0.0269 N.2 1 <0> -0.3997 5 C3 3.9534 -0.5558 -0.0394 C.2 1 <0> 0.5809 6 O1 5.3012 -0.6131 -0.0530 O.3 1 <0> -0.5784 7 N3 3.2969 -1.6856 -0.0388 N.2 1 <0> -0.6587 8 C4 1.9433 -1.7202 -0.0257 C.2 1 <0> 0.5650 9 C5 1.2352 -0.4163 -0.0120 C.2 1 <0> 0.0650 10 N4 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4429 11 O2 1.3355 -2.7723 -0.0256 O.2 1 <0> -0.4696 12 H1 -0.9175 1.9482 0.0254 H 1 <0> 0.2305 @BOND 1 1 10 1 2 1 2 2 3 1 12 1 4 2 3 1 5 3 9 1 6 3 4 2 7 4 5 1 8 5 6 1 9 5 7 2 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 @MOLECULE ZINC18169763 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3748 0.0096 C.ar 1 <0> -0.1357 2 C2 1.1696 2.0890 0.0021 C.ar 1 <0> -0.0768 3 C3 2.3823 1.4278 -0.0134 C.ar 1 <0> -0.1536 4 C4 2.4182 0.0421 -0.0212 C.ar 1 <0> 0.1588 5 C5 1.2208 -0.6834 -0.0132 C.ar 1 <0> -0.0810 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0585 7 C7 1.2476 -2.1612 -0.0218 C.2 1 <0> 0.3606 8 N1 2.3844 -2.7903 -0.0369 N.2 1 <0> -0.3788 9 O1 2.4100 -4.2061 -0.0451 O.3 1 <0> -0.4225 10 O2 0.0866 -2.8599 -0.0140 O.3 1 <0> -0.5052 11 O3 3.6095 -0.6089 -0.0369 O.3 1 <0> -0.4758 12 H1 -0.9603 1.8998 0.0259 H 1 <0> 0.1352 13 H2 1.1465 3.1687 0.0081 H 1 <0> 0.1344 14 H3 3.3037 1.9912 -0.0199 H 1 <0> 0.1387 15 H4 -0.9254 -0.5574 0.0082 H 1 <0> 0.1396 16 H5 3.3003 -4.5833 -0.0562 H 1 <0> 0.4131 17 H6 0.2050 -3.8196 -0.0206 H 1 <0> 0.4132 18 H7 3.9637 -0.8021 0.8419 H 1 <0> 0.3943 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 10 1 15 8 9 1 16 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE ZINC12496377 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -7.0570 -7.1011 10.1019 C.3 1 <0> -0.1537 2 C2 -7.0887 -7.4466 8.6118 C.3 1 <0> -0.1253 3 C3 -6.9048 -6.1703 7.7883 C.3 1 <0> -0.1183 4 C4 -6.9365 -6.5157 6.2982 C.3 1 <0> -0.1492 5 C5 -6.7526 -5.2394 5.4747 C.3 1 <0> 0.1254 6 H1 -5.8370 -4.7357 5.7847 H 1 <0> 0.1106 7 C6 -6.6608 -5.5936 4.0128 C.2 1 <0> -0.2050 8 C7 -5.5862 -5.2847 3.3302 C.2 1 <0> -0.1207 9 C8 -4.3737 -4.7392 4.0398 C.3 1 <0> -0.0863 10 C9 -3.1645 -5.5594 3.6708 C.2 1 <0> -0.1620 11 C10 -2.0896 -4.9702 3.2087 C.2 1 <0> -0.1393 12 C11 -1.9956 -3.4662 3.2090 C.3 1 <0> -0.0860 13 C12 -0.7247 -3.0424 3.8992 C.2 1 <0> -0.1633 14 C13 0.1142 -2.2402 3.2921 C.2 1 <0> -0.1387 15 C14 -0.2628 -1.6122 1.9751 C.3 1 <0> -0.0844 16 C15 -0.0535 -0.1217 2.0511 C.2 1 <0> -0.1721 17 C16 0.6834 0.4829 1.1525 C.2 1 <0> -0.1377 18 C17 1.1876 -0.2797 -0.0455 C.3 1 <0> -0.1048 19 C18 0.8301 0.4828 -1.3229 C.3 1 <0> -0.0923 20 C19 1.3421 -0.2914 -2.5392 C.3 1 <0> -0.1581 21 C20 0.9899 0.4595 -3.7974 C.2 1 <0> 0.4571 22 O1 0.3908 1.5066 -3.7284 O.co2 1 <0> -0.6420 23 O2 -7.8683 -4.3717 5.6854 O.3 1 <0> -0.5550 24 H2 -6.0986 -6.6444 10.3487 H 1 <0> 0.0538 25 H3 -7.8619 -6.4024 10.3301 H 1 <0> 0.0538 26 H4 -7.1880 -8.0104 10.6886 H 1 <0> 0.0525 27 H5 -8.0471 -7.9033 8.3650 H 1 <0> 0.0593 28 H6 -6.2838 -8.1453 8.3836 H 1 <0> 0.0597 29 H7 -5.9464 -5.7136 8.0351 H 1 <0> 0.0613 30 H8 -7.7097 -5.4716 8.0165 H 1 <0> 0.0681 31 H9 -7.8949 -6.9724 6.0514 H 1 <0> 0.0650 32 H10 -6.1316 -7.2144 6.0700 H 1 <0> 0.0719 33 H11 -7.4809 -6.1022 3.5279 H 1 <0> 0.1116 34 H12 -5.5692 -5.4208 2.2590 H 1 <0> 0.1135 35 H13 -4.5308 -4.7880 5.1173 H 1 <0> 0.0804 36 H14 -4.2143 -3.7028 3.7424 H 1 <0> 0.0894 37 H15 -3.1841 -6.6329 3.7874 H 1 <0> 0.1090 38 H16 -1.2708 -5.5624 2.8275 H 1 <0> 0.1114 39 H17 -2.8527 -3.0486 3.7374 H 1 <0> 0.0815 40 H18 -1.9897 -3.1023 2.1816 H 1 <0> 0.0878 41 H19 -0.5056 -3.4001 4.8945 H 1 <0> 0.1071 42 H20 1.0761 -2.0288 3.7354 H 1 <0> 0.1089 43 H21 -1.3106 -1.8214 1.7596 H 1 <0> 0.0806 44 H22 0.3609 -2.0267 1.1831 H 1 <0> 0.0878 45 H23 -0.5111 0.4480 2.8464 H 1 <0> 0.1049 46 H24 0.9295 1.5279 1.2702 H 1 <0> 0.1079 47 H25 0.7246 -1.2661 -0.0695 H 1 <0> 0.0711 48 H26 2.2701 -0.3880 0.0220 H 1 <0> 0.0660 49 H27 -0.2524 0.5911 -1.3905 H 1 <0> 0.0603 50 H28 1.2931 1.4693 -1.2989 H 1 <0> 0.0601 51 H29 2.4246 -0.3997 -2.4717 H 1 <0> 0.0621 52 H30 0.8790 -1.2779 -2.5632 H 1 <0> 0.0617 53 H31 -8.7250 -4.7811 5.5021 H 1 <0> 0.3722 54 O3 1.3417 -0.0347 -4.9948 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 7 1 16 5 23 1 17 7 8 2 18 7 33 1 19 8 9 1 20 8 34 1 21 9 10 1 22 9 35 1 23 9 36 1 24 10 11 2 25 10 37 1 26 11 12 1 27 11 38 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 2 32 13 41 1 33 14 15 1 34 14 42 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 2 39 16 45 1 40 17 18 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 54 1 53 23 53 1 @MOLECULE ZINC05344125 36 38 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one @ATOM 1 C1 -1.1371 8.2843 -7.1741 C.3 1 <0> 0.0581 2 N1 -0.9413 7.2855 -6.1205 N.am 1 <0> -0.5529 3 C2 0.0063 7.4806 -5.1769 C.2 1 <0> 0.5926 4 O1 0.7040 8.4804 -5.1894 O.2 1 <0> -0.5063 5 C3 0.1682 6.4963 -4.1740 C.2 1 <0> -0.1461 6 C4 -0.6622 5.3700 -4.2005 C.2 1 <0> 0.3233 7 N2 -1.5757 5.2427 -5.1701 N.2 1 <0> -0.5734 8 C5 -1.7159 6.1643 -6.0966 C.2 1 <0> 0.6567 9 N3 -2.6702 5.9929 -7.0678 N.pl3 1 <0> -0.8171 10 N4 -0.2878 4.5971 -3.1350 N.pl3 1 <0> -0.4561 11 C6 0.7251 5.2479 -2.4921 C.2 1 <0> 0.2199 12 N5 0.9911 6.3642 -3.1051 N.2 1 <0> -0.4186 13 C7 -0.8717 3.3095 -2.7511 C.3 1 <0> 0.3118 14 H1 -1.9471 3.3134 -2.9284 H 1 <0> 0.1221 15 C8 -0.2014 2.1598 -3.5354 C.3 1 <0> 0.0801 16 H2 0.7970 2.4511 -3.8615 H 1 <0> 0.0869 17 C9 -0.1214 1.0043 -2.5128 C.3 1 <0> 0.0465 18 H3 0.9167 0.7244 -2.3333 H 1 <0> 0.0877 19 C10 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0501 20 H4 -1.8095 1.3316 -1.1749 H 1 <0> 0.0998 21 O2 -0.5920 3.0218 -1.3637 O.3 1 <0> -0.3445 22 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0814 23 O3 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5635 24 O4 -0.8712 -0.1237 -2.9680 O.3 1 <0> -0.5410 25 O5 -1.0024 1.7814 -4.6567 O.3 1 <0> -0.5270 26 H5 -0.4987 8.0452 -8.0246 H 1 <0> 0.0819 27 H6 -2.1803 8.2793 -7.4902 H 1 <0> 0.0842 28 H7 -0.8781 9.2716 -6.7916 H 1 <0> 0.1023 29 H8 -2.7858 6.6645 -7.7580 H 1 <0> 0.4160 30 H9 -3.2292 5.2002 -7.0640 H 1 <0> 0.4288 31 H10 1.2301 4.8899 -1.6072 H 1 <0> 0.2224 32 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0667 33 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0619 34 H13 -0.2663 1.2624 2.0094 H 1 <0> 0.3869 35 H14 -0.9027 -0.8557 -2.3369 H 1 <0> 0.3882 36 H15 -0.6566 1.0247 -5.1496 H 1 <0> 0.3905 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 10 1 13 7 8 2 14 8 9 1 15 9 29 1 16 9 30 1 17 10 11 1 18 10 13 1 19 11 12 2 20 11 31 1 21 13 14 1 22 13 21 1 23 13 15 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC05422109 23 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3532 0.0095 C.ar 1 <0> -0.0887 2 C2 1.1608 2.1033 0.0023 C.ar 1 <0> -0.0944 3 C3 2.3829 1.5129 -0.0130 C.ar 1 <0> -0.0831 4 C4 2.4765 0.1045 -0.0216 C.ar 1 <0> 0.0990 5 C5 1.2387 -0.6843 -0.0135 C.ar 1 <0> 0.1104 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0894 7 N1 1.2919 -2.0120 -0.0216 N.ar 1 <0> -0.4130 8 C7 2.4738 -2.6202 -0.0371 C.ar 1 <0> 0.1182 9 C8 2.5688 -4.0276 -0.0466 C.ar 1 <0> -0.0966 10 C9 3.7909 -4.6201 -0.0629 C.ar 1 <0> -0.0760 11 C10 4.9688 -3.8748 -0.0701 C.ar 1 <0> -0.1275 12 C11 4.9528 -2.5123 -0.0612 C.ar 1 <0> 0.1437 13 O1 6.1172 -1.8140 -0.0681 O.3 1 <0> -0.4784 14 C12 3.7107 -1.8301 -0.0451 C.ar 1 <0> 0.0777 15 N2 3.6575 -0.5041 -0.0370 N.ar 1 <0> -0.3966 16 H1 -0.9666 1.8661 0.0259 H 1 <0> 0.1389 17 H2 1.0976 3.1814 0.0087 H 1 <0> 0.1388 18 H3 3.2781 2.1170 -0.0190 H 1 <0> 0.1439 19 H4 -0.9238 -0.5601 0.0079 H 1 <0> 0.1442 20 H5 1.6735 -4.6316 -0.0407 H 1 <0> 0.1463 21 H6 3.8517 -5.6983 -0.0701 H 1 <0> 0.1428 22 H7 5.9179 -4.3902 -0.0827 H 1 <0> 0.1442 23 H8 6.4458 -1.6060 -0.9534 H 1 <0> 0.3958 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 15 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 19 1 13 7 8 ar 14 8 14 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 22 1 22 12 13 1 23 12 14 ar 24 13 23 1 25 14 15 ar @MOLECULE ZINC38212398 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6411 1.2662 0.5233 C.3 1 <0> 0.0912 2 C2 -0.3806 -0.2343 0.3766 C.3 1 <0> 0.1075 3 H1 0.1436 -0.4223 -0.5603 H 1 <0> 0.0728 4 C3 -1.7142 -0.9862 0.3754 C.3 1 <0> 0.0950 5 H2 -2.3080 -0.6733 -0.4834 H 1 <0> 0.0650 6 C4 -1.4427 -2.4913 0.2888 C.3 1 <0> 0.0801 7 H3 -0.9436 -2.7182 -0.6533 H 1 <0> 0.0738 8 C5 -0.5433 -2.9048 1.4578 C.3 1 <0> 0.0686 9 H4 -0.2997 -3.9638 1.3731 H 1 <0> 0.0660 10 C6 0.7450 -2.0787 1.4172 C.3 1 <0> 0.2083 11 H5 1.2841 -2.2910 0.4939 H 1 <0> 0.0490 12 O1 0.4198 -0.6882 1.4700 O.3 1 <0> -0.3524 13 O2 1.5650 -2.4194 2.5369 O.3 1 <0> -0.2604 14 C7 2.8072 -1.8832 2.5746 C.2 1 <0> 0.0009 15 C8 3.1403 -1.0052 3.5610 C.2 1 <0> 0.1172 16 C9 2.0933 -0.5380 4.5390 C.3 1 <0> -0.1652 17 C10 2.1491 -1.3909 5.7802 C.2 1 <0> 0.5096 18 O3 3.0216 -2.2338 5.9019 O.co2 1 <0> -0.6820 19 O4 1.3216 -1.2382 6.6625 O.co2 1 <0> -0.7046 20 C11 4.4625 -0.5342 3.6670 C.2 1 <0> -0.1461 21 C12 4.7954 0.3434 4.6529 C.2 1 <0> -0.1006 22 C13 6.1201 0.8154 4.7591 C.2 1 <0> 0.5013 23 O5 6.9717 0.4353 3.9635 O.co2 1 <0> -0.6942 24 O6 6.4199 1.6056 5.6469 O.co2 1 <0> -0.6987 25 C14 3.7713 -2.2391 1.5773 C.1 1 <0> 0.2644 26 N1 4.5360 -2.5214 0.7861 N.1 1 <0> -0.4564 27 O7 -1.2248 -2.6686 2.6914 O.3 1 <0> -0.5270 28 O8 -2.6788 -3.2048 0.3589 O.3 1 <0> -0.5513 29 O9 -2.4268 -0.6968 1.5797 O.3 1 <0> -0.5217 30 O10 0.5918 1.9780 0.3995 O.3 1 <0> -0.5617 31 H6 -1.3294 1.5934 -0.2559 H 1 <0> 0.0543 32 H7 -1.0787 1.4651 1.5016 H 1 <0> 0.0704 33 H8 2.2823 0.5022 4.8042 H 1 <0> 0.0778 34 H9 1.1068 -0.6233 4.0835 H 1 <0> 0.0875 35 H10 5.2128 -0.8690 2.9660 H 1 <0> 0.1207 36 H11 4.0450 0.6782 5.3538 H 1 <0> 0.1099 37 H12 -0.7126 -2.9084 3.4758 H 1 <0> 0.3919 38 H13 -2.5817 -4.1657 0.3098 H 1 <0> 0.3821 39 H14 -3.2831 -1.1409 1.6465 H 1 <0> 0.3783 40 H15 0.5021 2.9373 0.4823 H 1 <0> 0.3789 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 29 1 11 6 7 1 12 6 8 1 13 6 28 1 14 8 9 1 15 8 10 1 16 8 27 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 25 1 23 15 16 1 24 15 20 1 25 16 17 1 26 16 33 1 27 16 34 1 28 17 18 2 29 17 19 1 30 20 21 2 31 20 35 1 32 21 22 1 33 21 36 1 34 22 23 2 35 22 24 1 36 25 26 3 37 27 37 1 38 28 38 1 39 29 39 1 40 30 40 1 @MOLECULE ZINC02036092 44 43 0 0 0 SMALL USER_CHARGES 2-hydroxytetradecanoic acid @ATOM 1 C1 -0.8720 1.6597 -13.7232 C.3 1 <0> -0.1536 2 C2 -0.1320 1.1529 -12.4836 C.3 1 <0> -0.1262 3 C3 -0.8481 1.6463 -11.2248 C.3 1 <0> -0.1211 4 C4 -0.1081 1.1395 -9.9853 C.3 1 <0> -0.1211 5 C5 -0.8243 1.6329 -8.7265 C.3 1 <0> -0.1204 6 C6 -0.0843 1.1261 -7.4870 C.3 1 <0> -0.1205 7 C7 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.1201 8 C8 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1203 9 C9 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1189 10 C10 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1200 11 C11 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1134 12 C12 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1321 13 C13 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0622 14 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0960 15 C14 0.0665 1.1846 2.4845 C.2 1 <0> 0.4367 16 O1 -0.3956 0.4014 3.2801 O.co2 1 <0> -0.6345 17 O2 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5616 18 H2 -0.8868 2.7496 -13.7172 H 1 <0> 0.0530 19 H3 -0.3618 1.3082 -14.6200 H 1 <0> 0.0523 20 H4 -1.8946 1.2825 -13.7154 H 1 <0> 0.0530 21 H5 0.8906 1.5302 -12.4914 H 1 <0> 0.0601 22 H6 -0.1172 0.0630 -12.4896 H 1 <0> 0.0601 23 H7 -1.8707 1.2690 -11.2171 H 1 <0> 0.0603 24 H8 -0.8629 2.7362 -11.2188 H 1 <0> 0.0603 25 H9 0.9145 1.5168 -9.9930 H 1 <0> 0.0603 26 H10 -0.0933 0.0496 -9.9913 H 1 <0> 0.0602 27 H11 -1.8469 1.2556 -8.7188 H 1 <0> 0.0600 28 H12 -0.8390 2.7228 -8.7205 H 1 <0> 0.0601 29 H13 0.9383 1.5033 -7.4947 H 1 <0> 0.0601 30 H14 -0.0695 0.0362 -7.4930 H 1 <0> 0.0599 31 H15 -1.8230 1.2422 -6.2204 H 1 <0> 0.0597 32 H16 -0.8152 2.7094 -6.2222 H 1 <0> 0.0598 33 H17 0.9622 1.4899 -4.9964 H 1 <0> 0.0599 34 H18 -0.0456 0.0228 -4.9946 H 1 <0> 0.0595 35 H19 -1.7991 1.2288 -3.7221 H 1 <0> 0.0593 36 H20 -0.7913 2.6960 -3.7239 H 1 <0> 0.0594 37 H21 0.9860 1.4765 -2.4981 H 1 <0> 0.0596 38 H22 -0.0218 0.0093 -2.4963 H 1 <0> 0.0581 39 H23 -1.7753 1.2154 -1.2238 H 1 <0> 0.0631 40 H24 -0.7675 2.6825 -1.2255 H 1 <0> 0.0571 41 H25 0.0021 -0.0041 0.0020 H 1 <0> 0.0558 42 H26 1.0099 1.4631 0.0003 H 1 <0> 0.0757 43 H27 -2.0229 0.0250 1.3720 H 1 <0> 0.3691 44 O3 1.2882 1.7032 2.6852 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 1 27 9 35 1 28 9 36 1 29 10 11 1 30 10 37 1 31 10 38 1 32 11 12 1 33 11 39 1 34 11 40 1 35 12 13 1 36 12 41 1 37 12 42 1 38 13 14 1 39 13 15 1 40 13 17 1 41 15 16 2 42 15 44 1 43 17 43 1 @MOLECULE ZINC04758522 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3788 0.0096 C.ar 1 <0> -0.1748 2 C2 1.1807 2.0727 0.0019 C.ar 1 <0> -0.0430 3 C3 2.3728 1.3387 -0.0134 C.ar 1 <0> -0.1148 4 C4 2.3057 -0.0558 -0.0203 C.ar 1 <0> 0.1398 5 N1 1.1410 -0.6700 -0.0124 N.ar 1 <0> -0.4871 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1152 7 C6 3.6786 2.0276 -0.0227 C.2 1 <0> 0.1484 8 N2 4.7731 1.3387 -0.0368 N.2 1 <0> -0.3294 9 O1 6.0255 1.9994 -0.0457 O.3 1 <0> -0.4054 10 H1 -0.9559 1.9117 0.0259 H 1 <0> 0.1436 11 H2 1.1952 3.1526 0.0072 H 1 <0> 0.1434 12 H3 3.2168 -0.6356 -0.0324 H 1 <0> 0.1651 13 H4 -0.9310 -0.5479 0.0084 H 1 <0> 0.1614 14 H5 3.7199 3.1068 -0.0176 H 1 <0> 0.1282 15 H6 6.7855 1.4016 -0.0561 H 1 <0> 0.4096 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 6 13 1 12 7 8 2 13 7 14 1 14 8 9 1 15 9 15 1 @MOLECULE ZINC00895228 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5038 0.0103 C.3 1 <0> -0.1612 2 C2 1.4200 2.0264 -0.0006 C.3 1 <0> 0.1054 3 N1 2.1933 1.3092 -1.0161 N.am 1 <0> -0.7283 4 C3 1.9737 0.0068 -1.2587 C.2 1 <0> 0.7110 5 O1 2.7017 -0.5834 -2.0325 O.2 1 <0> -0.5562 6 N2 0.9683 -0.6594 -0.6669 N.am 1 <0> -0.6768 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5212 8 O2 -0.8516 -0.6255 0.5977 O.2 1 <0> -0.4979 9 H1 -0.5271 1.8562 0.9076 H 1 <0> 0.1279 10 H2 -0.5441 1.8658 -0.8733 H 1 <0> 0.1162 11 H3 1.4177 3.0917 -0.2311 H 1 <0> 0.1065 12 H4 1.8715 1.8678 0.9787 H 1 <0> 0.0787 13 H5 2.8736 1.7815 -1.5211 H 1 <0> 0.4259 14 H6 0.9386 -1.6273 -0.7223 H 1 <0> 0.4276 @BOND 1 1 7 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 am 9 3 13 1 10 4 5 2 11 4 6 am 12 6 7 am 13 6 14 1 14 7 8 2 @MOLECULE ZINC01605264 43 44 0 0 0 SMALL USER_CHARGES 2-(2-amino-3-phenyl-propanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 1.2747 10.0664 -5.7840 C.ar 1 <0> -0.1082 2 C2 0.4336 9.3705 -6.6321 C.ar 1 <0> -0.1100 3 C3 -0.4961 8.4890 -6.1132 C.ar 1 <0> -0.1375 4 C4 -0.5848 8.3033 -4.7462 C.ar 1 <0> -0.1177 5 C5 0.2527 9.0031 -3.8979 C.ar 1 <0> -0.1034 6 C6 1.1861 9.8807 -4.4171 C.ar 1 <0> -0.1077 7 C7 -1.5987 7.3426 -4.1805 C.3 1 <0> -0.0920 8 C8 -0.9758 5.9494 -4.0715 C.3 1 <0> 0.0213 9 H1 -0.0578 6.0066 -3.4867 H 1 <0> 0.1571 10 C9 -1.9462 5.0170 -3.3932 C.2 1 <0> 0.5002 11 O1 -2.6176 4.2541 -4.0551 O.2 1 <0> -0.5304 12 N1 -2.0679 5.0308 -2.0510 N.am 1 <0> -0.6629 13 C10 -3.0112 4.1243 -1.3917 C.3 1 <0> 0.1071 14 H2 -3.0478 3.1801 -1.9349 H 1 <0> 0.0987 15 C11 -2.5528 3.8685 0.0455 C.3 1 <0> -0.0792 16 C12 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.0727 17 C13 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1131 18 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1143 19 C15 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1298 20 C16 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1219 21 C17 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1256 22 C18 -4.3823 4.7494 -1.3779 C.2 1 <0> 0.4579 23 O2 -4.5540 5.8402 -1.8685 O.co2 1 <0> -0.6290 24 H3 2.0009 10.7554 -6.1894 H 1 <0> 0.1290 25 H4 0.5027 9.5159 -7.7000 H 1 <0> 0.1295 26 H5 -1.1535 7.9456 -6.7757 H 1 <0> 0.1236 27 H6 0.1805 8.8613 -2.8297 H 1 <0> 0.1314 28 H7 1.8430 10.4247 -3.7545 H 1 <0> 0.1306 29 H8 -2.4671 7.3019 -4.8381 H 1 <0> 0.1080 30 H9 -1.9075 7.6810 -3.1914 H 1 <0> 0.1296 31 H10 -1.5309 5.6409 -1.5216 H 1 <0> 0.3991 32 H11 -3.2997 3.2667 0.5633 H 1 <0> 0.1062 33 H12 -2.4307 4.8201 0.5628 H 1 <0> 0.0767 34 H13 -2.1469 1.1980 0.0188 H 1 <0> 0.1264 35 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.1219 36 H15 2.1175 1.2560 -0.0115 H 1 <0> 0.1189 37 H16 2.0841 3.7181 0.0014 H 1 <0> 0.1183 38 H17 -0.0647 4.9201 0.0276 H 1 <0> 0.1154 39 H18 -1.5047 5.3812 -5.9783 H 1 <0> 0.4428 40 H19 0.0285 6.0160 -5.8674 H 1 <0> 0.4359 41 O3 -5.4130 4.0945 -0.8206 O.co2 1 <0> -0.7443 42 N2 -0.6601 5.4206 -5.4102 N.4 1 <0> -0.6283 43 H20 -0.2747 4.4735 -5.3167 H 1 <0> 0.4423 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 42 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 31 1 23 13 14 1 24 13 15 1 25 13 22 1 26 15 16 1 27 15 32 1 28 15 33 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 34 1 33 18 19 ar 34 18 35 1 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 38 1 40 22 23 2 41 22 41 1 42 39 42 1 43 40 42 1 44 42 43 1 @MOLECULE ZINC03860635 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0707 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0950 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0707 4 H2 1.9756 1.1836 0.8314 H 1 <0> 0.0950 5 C3 2.0996 1.2270 -1.3188 C.3 1 <0> 0.0129 6 H3 1.5467 1.6588 -2.1531 H 1 <0> 0.0931 7 C4 3.5134 1.7486 -1.3295 C.2 1 <0> 0.4755 8 O1 4.4508 0.9690 -1.3427 O.co2 1 <0> -0.7020 9 O2 3.7199 2.9502 -1.3250 O.co2 1 <0> -0.6849 10 O3 2.1161 -0.1964 -1.4441 O.3 1 <0> -0.5533 11 O4 1.4062 3.0388 0.1224 O.3 1 <0> -0.5326 12 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0129 13 H4 -0.7436 2.6691 1.2728 H 1 <0> 0.0931 14 C6 -2.1427 1.0576 1.2775 C.2 1 <0> 0.4756 15 O5 -2.4967 0.2738 2.1417 O.co2 1 <0> -0.7019 16 O6 -2.9324 1.4194 0.4220 O.co2 1 <0> -0.6849 17 O7 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5533 18 O8 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5326 19 H5 2.5923 -0.6482 -0.7340 H 1 <0> 0.3653 20 H6 0.9300 3.4906 -0.5877 H 1 <0> 0.3602 21 H7 0.0142 0.1421 2.4850 H 1 <0> 0.3653 22 H8 -0.7557 2.5229 -1.2101 H 1 <0> 0.3602 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 18 1 5 3 4 1 6 3 5 1 7 3 11 1 8 5 6 1 9 5 7 1 10 5 10 1 11 7 8 2 12 7 9 1 13 10 19 1 14 11 20 1 15 12 13 1 16 12 14 1 17 12 17 1 18 14 15 2 19 14 16 1 20 17 21 1 21 18 22 1 @MOLECULE ZINC01605265 43 44 0 0 0 SMALL USER_CHARGES 2-(2-amino-3-phenyl-propanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1066 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1080 3 C3 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1411 4 C4 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1204 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1025 6 C6 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1057 7 C7 -2.5528 3.8685 0.0455 C.3 1 <0> -0.0943 8 C8 -3.0112 4.1243 -1.3917 C.3 1 <0> 0.0190 9 H1 -2.2259 4.6494 -1.9354 H 1 <0> 0.1600 10 C9 -4.2614 4.9656 -1.3779 C.2 1 <0> 0.5040 11 O1 -5.3459 4.4425 -1.5235 O.2 1 <0> -0.5298 12 N1 -4.1744 6.2992 -1.2040 N.am 1 <0> -0.6631 13 C10 -5.3899 7.1170 -1.1906 C.3 1 <0> 0.1075 14 H2 -6.2002 6.5560 -0.7251 H 1 <0> 0.0993 15 C11 -5.1337 8.3984 -0.3947 C.3 1 <0> -0.0790 16 C12 -4.8719 8.0498 1.0478 C.ar 1 <0> -0.0730 17 C13 -5.9218 7.9842 1.9446 C.ar 1 <0> -0.1127 18 C14 -5.6822 7.6597 3.2668 C.ar 1 <0> -0.1140 19 C15 -4.3914 7.4111 3.6945 C.ar 1 <0> -0.1287 20 C16 -3.3409 7.4818 2.7989 C.ar 1 <0> -0.1210 21 C17 -3.5811 7.8012 1.4755 C.ar 1 <0> -0.1256 22 C18 -5.7721 7.4719 -2.6045 C.2 1 <0> 0.4591 23 O2 -5.0984 7.0817 -3.5285 O.co2 1 <0> -0.6331 24 H3 2.1175 1.2560 -0.0115 H 1 <0> 0.1301 25 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1306 26 H5 -2.1469 1.1980 0.0188 H 1 <0> 0.1240 27 H6 -0.0647 4.9201 0.0276 H 1 <0> 0.1318 28 H7 2.0841 3.7181 0.0014 H 1 <0> 0.1317 29 H8 -3.2997 3.2667 0.5633 H 1 <0> 0.1053 30 H9 -2.4307 4.8201 0.5628 H 1 <0> 0.1243 31 H10 -3.3071 6.7176 -1.0876 H 1 <0> 0.3990 32 H11 -4.2668 8.9149 -0.8068 H 1 <0> 0.0765 33 H12 -6.0075 9.0468 -0.4590 H 1 <0> 0.1061 34 H13 -6.9298 8.1828 1.6114 H 1 <0> 0.1261 35 H14 -6.5030 7.6048 3.9666 H 1 <0> 0.1217 36 H15 -4.2037 7.1620 4.7285 H 1 <0> 0.1188 37 H16 -2.3323 7.2880 3.1331 H 1 <0> 0.1182 38 H17 -2.7602 7.8568 0.7759 H 1 <0> 0.1150 39 H18 -4.0161 2.3360 -1.5664 H 1 <0> 0.4403 40 H19 -3.5334 2.9803 -3.0217 H 1 <0> 0.4452 41 O3 -6.8610 8.2214 -2.8374 O.co2 1 <0> -0.7429 42 N2 -3.2683 2.8311 -2.0495 N.4 1 <0> -0.6280 43 H20 -2.4148 2.2612 -2.0187 H 1 <0> 0.4361 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 42 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 31 1 23 13 14 1 24 13 15 1 25 13 22 1 26 15 16 1 27 15 32 1 28 15 33 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 34 1 33 18 19 ar 34 18 35 1 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 38 1 40 22 23 2 41 22 41 1 42 39 42 1 43 40 42 1 44 42 43 1 @MOLECULE ZINC01605266 43 44 0 0 0 SMALL USER_CHARGES 2-(2-amino-3-phenyl-propanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 -0.0559 4.2672 0.0247 C.ar 1 <0> -0.1067 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1096 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1371 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1201 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1027 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1071 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0908 8 C8 0.0228 -0.5218 1.4416 C.3 1 <0> 0.0192 9 H1 -0.8197 -0.1015 1.9910 H 1 <0> 0.1599 10 C9 -0.0807 -2.0252 1.4363 C.2 1 <0> 0.5011 11 O1 0.9159 -2.7021 1.5762 O.2 1 <0> -0.5306 12 N1 -1.2806 -2.6176 1.2762 N.am 1 <0> -0.6627 13 C10 -1.3812 -4.0791 1.2711 C.3 1 <0> 0.1071 14 H2 -0.4944 -4.5026 0.7996 H 1 <0> 0.0993 15 C11 -2.6261 -4.5019 0.4885 C.3 1 <0> -0.0790 16 C12 -2.4683 -4.1081 -0.9575 C.ar 1 <0> -0.0732 17 C13 -2.9074 -2.8703 -1.3886 C.ar 1 <0> -0.1255 18 C14 -2.7583 -2.5071 -2.7140 C.ar 1 <0> -0.1210 19 C15 -2.1795 -3.3858 -3.6105 C.ar 1 <0> -0.1287 20 C16 -1.7451 -4.6257 -3.1805 C.ar 1 <0> -0.1140 21 C17 -1.8895 -4.9868 -1.8540 C.ar 1 <0> -0.1127 22 C18 -1.4845 -4.5805 2.6885 C.2 1 <0> 0.4593 23 O2 -1.4750 -3.7974 3.6085 O.co2 1 <0> -0.6333 24 H3 -0.0705 5.3471 0.0299 H 1 <0> 0.1295 25 H4 2.0784 4.1450 0.0037 H 1 <0> 0.1299 26 H5 2.1118 1.6830 -0.0091 H 1 <0> 0.1234 27 H6 -2.1527 1.6249 0.0211 H 1 <0> 0.1313 28 H7 -2.1860 4.0870 0.0434 H 1 <0> 0.1311 29 H8 -0.8878 -0.3767 -0.5053 H 1 <0> 0.1241 30 H9 0.8920 -0.3525 -0.5222 H 1 <0> 0.1047 31 H10 -2.0777 -2.0762 1.1644 H 1 <0> 0.3992 32 H11 -2.7501 -5.5825 0.5593 H 1 <0> 0.1060 33 H12 -3.5031 -4.0074 0.9062 H 1 <0> 0.0765 34 H13 -3.3637 -2.1855 -0.6891 H 1 <0> 0.1150 35 H14 -3.0980 -1.5386 -3.0501 H 1 <0> 0.1182 36 H15 -2.0670 -3.1039 -4.6470 H 1 <0> 0.1188 37 H16 -1.2932 -5.3124 -3.8810 H 1 <0> 0.1217 38 H17 -1.5504 -5.9556 -1.5181 H 1 <0> 0.1260 39 H18 2.0754 -0.4970 1.5976 H 1 <0> 0.4402 40 H19 1.3421 0.8847 2.1625 H 1 <0> 0.4354 41 O3 -1.5869 -5.8971 2.9288 O.co2 1 <0> -0.7428 42 N2 1.2757 -0.1305 2.1112 N.4 1 <0> -0.6277 43 H20 1.2840 -0.5153 3.0631 H 1 <0> 0.4483 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 42 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 31 1 23 13 14 1 24 13 15 1 25 13 22 1 26 15 16 1 27 15 32 1 28 15 33 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 34 1 33 18 19 ar 34 18 35 1 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 38 1 40 22 23 2 41 22 41 1 42 39 42 1 43 40 42 1 44 42 43 1 @MOLECULE ZINC13310995 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0698 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0970 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0730 4 H2 1.4079 2.7053 0.0031 H 1 <0> 0.0906 5 C3 2.1627 1.1086 1.2367 C.3 1 <0> 0.0118 6 H3 2.1775 0.0187 1.2307 H 1 <0> 0.0841 7 C4 3.5765 1.6302 1.2260 C.2 1 <0> 0.4752 8 O1 3.9471 2.4047 2.0916 O.co2 1 <0> -0.7014 9 O2 4.3497 1.2777 0.3517 O.co2 1 <0> -0.6859 10 O3 1.4938 1.5694 2.4124 O.3 1 <0> -0.5397 11 O4 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5322 12 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0105 13 H4 -0.2958 1.1691 -2.1259 H 1 <0> 0.0984 14 C6 -2.1986 1.1739 -1.1596 C.2 1 <0> 0.4841 15 O5 -3.0734 2.0175 -1.0625 O.co2 1 <0> -0.6953 16 O6 -2.4935 -0.0085 -1.1985 O.co2 1 <0> -0.7005 17 O7 -0.6718 3.0184 -1.2848 O.3 1 <0> -0.5535 18 O8 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5309 19 H5 1.4432 2.5324 2.4842 H 1 <0> 0.3623 20 H6 2.1422 0.1915 -1.2503 H 1 <0> 0.3642 21 H7 -1.0599 3.4633 -0.5190 H 1 <0> 0.3613 22 H8 -0.7322 2.5097 1.2555 H 1 <0> 0.3572 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 18 1 5 3 4 1 6 3 5 1 7 3 11 1 8 5 6 1 9 5 7 1 10 5 10 1 11 7 8 2 12 7 9 1 13 10 19 1 14 11 20 1 15 12 13 1 16 12 14 1 17 12 17 1 18 14 15 2 19 14 16 1 20 17 21 1 21 18 22 1 @MOLECULE ZINC01605267 43 44 0 0 0 SMALL USER_CHARGES 2-(2-amino-3-phenyl-propanoyl)amino-3-phenyl-propanoic acid @ATOM 1 C1 -7.2260 0.2406 5.8963 C.ar 1 <0> -0.1082 2 C2 -7.0332 0.2503 4.5275 C.ar 1 <0> -0.1078 3 C3 -5.8096 -0.1167 3.9993 C.ar 1 <0> -0.1035 4 C4 -4.7788 -0.4933 4.8399 C.ar 1 <0> -0.1179 5 C5 -4.9733 -0.5080 6.2084 C.ar 1 <0> -0.1371 6 C6 -6.1952 -0.1360 6.7369 C.ar 1 <0> -0.1102 7 C7 -3.4450 -0.8939 4.2640 C.3 1 <0> -0.0919 8 C8 -2.5510 0.3417 4.1407 C.3 1 <0> 0.0212 9 H1 -3.0650 1.1052 3.5567 H 1 <0> 0.1571 10 C9 -1.2646 -0.0358 3.4526 C.2 1 <0> 0.5002 11 O1 -0.2622 -0.2326 4.1064 O.2 1 <0> -0.5305 12 N1 -1.2279 -0.1548 2.1106 N.am 1 <0> -0.6628 13 C10 0.0228 -0.5218 1.4416 C.3 1 <0> 0.1071 14 H2 0.8637 -0.0786 1.9750 H 1 <0> 0.0987 15 C11 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0792 16 C12 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0729 17 C13 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1254 18 C14 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1220 19 C15 -0.0559 4.2672 0.0247 C.ar 1 <0> -0.1297 20 C16 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1145 21 C17 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1130 22 C18 0.1670 -2.0218 1.4340 C.2 1 <0> 0.4580 23 O2 -0.6873 -2.7134 1.9358 O.co2 1 <0> -0.6290 24 H3 -8.1821 0.5270 6.3090 H 1 <0> 0.1290 25 H4 -7.8386 0.5442 3.8708 H 1 <0> 0.1306 26 H5 -5.6590 -0.1095 2.9299 H 1 <0> 0.1313 27 H6 -4.1693 -0.8065 6.8649 H 1 <0> 0.1237 28 H7 -6.3460 -0.1439 7.8063 H 1 <0> 0.1295 29 H8 -3.5926 -1.3354 3.2784 H 1 <0> 0.1296 30 H9 -2.9696 -1.6222 4.9209 H 1 <0> 0.1080 31 H10 -2.0295 0.0026 1.5876 H 1 <0> 0.3991 32 H11 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0767 33 H12 0.8920 -0.3525 -0.5222 H 1 <0> 0.1062 34 H13 -2.1527 1.6249 0.0211 H 1 <0> 0.1155 35 H14 -2.1860 4.0870 0.0434 H 1 <0> 0.1183 36 H15 -0.0705 5.3471 0.0299 H 1 <0> 0.1189 37 H16 2.0784 4.1450 0.0037 H 1 <0> 0.1219 38 H17 2.1118 1.6830 -0.0091 H 1 <0> 0.1264 39 H18 -3.0946 1.1870 5.9374 H 1 <0> 0.4359 40 H19 -1.7773 0.1772 6.0414 H 1 <0> 0.4428 41 O3 1.2444 -2.5896 0.8697 O.co2 1 <0> -0.7442 42 N2 -2.2389 0.8861 5.4739 N.4 1 <0> -0.6282 43 H20 -1.6123 1.6929 5.3707 H 1 <0> 0.4423 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 10 1 18 8 42 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 31 1 23 13 14 1 24 13 15 1 25 13 22 1 26 15 16 1 27 15 32 1 28 15 33 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 34 1 33 18 19 ar 34 18 35 1 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 38 1 40 22 23 2 41 22 41 1 42 39 42 1 43 40 42 1 44 42 43 1 @MOLECULE ZINC33682757 46 48 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.8511 7.1450 -4.8095 C.3 1 <0> 0.0081 2 N1 0.2706 5.8642 -5.2342 N.3 1 <0> -0.5220 3 C2 0.4139 5.6750 -6.7005 C.3 1 <0> 0.0304 4 C3 0.2581 4.1436 -6.8772 C.3 1 <0> -0.1249 5 C4 0.9804 3.5768 -5.6334 C.3 1 <0> -0.1217 6 C5 0.9810 4.7272 -4.6096 C.3 1 <0> 0.1064 7 H1 1.9972 5.0411 -4.3289 H 1 <0> 0.0807 8 C6 0.2625 4.2991 -3.3560 C.ar 1 <0> -0.0843 9 C7 -1.1231 4.3103 -3.3024 C.ar 1 <0> 0.0238 10 C8 -1.7412 3.9078 -2.1286 C.ar 1 <0> -0.1326 11 C9 -0.9615 3.5068 -1.0600 C.ar 1 <0> 0.1775 12 N2 0.3543 3.5136 -1.1452 N.ar 1 <0> -0.3224 13 C10 0.9761 3.8901 -2.2457 C.ar 1 <0> 0.1107 14 C11 1.1462 3.0862 0.0109 C.3 1 <0> 0.2606 15 H2 2.1186 3.5998 -0.0147 H 1 <0> 0.1294 16 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1018 17 H3 1.7687 1.2106 -0.9260 H 1 <0> 0.0714 18 C13 2.0644 1.1167 1.2403 C.3 1 <0> 0.0978 19 H4 3.1083 1.4622 1.2096 H 1 <0> 0.0758 20 C14 1.3385 1.6246 2.4915 C.3 1 <0> 0.0805 21 H5 1.8592 1.3197 3.4112 H 1 <0> 0.0796 22 C15 1.1963 3.1467 2.4079 C.3 1 <0> 0.0286 23 H6 2.1748 3.6449 2.3430 H 1 <0> 0.0732 24 O1 0.4913 3.4930 1.2141 O.3 1 <0> -0.3435 25 C16 0.4314 3.6465 3.6062 C.2 1 <0> 0.4747 26 O2 -0.6534 4.1583 3.4601 O.co2 1 <0> -0.6011 27 O3 0.9551 3.5233 4.8359 O.co2 1 <0> -0.7335 28 O4 0.0425 1.0275 2.5682 O.3 1 <0> -0.5684 29 O5 2.1367 -0.3101 1.2733 O.3 1 <0> -0.5888 30 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5669 31 H7 0.3051 7.9715 -5.2877 H 1 <0> 0.0810 32 H8 1.9095 7.1843 -5.1065 H 1 <0> 0.0375 33 H9 0.7734 7.2382 -3.7162 H 1 <0> 0.0700 34 H10 -0.3722 6.2410 -7.2218 H 1 <0> 0.0916 35 H11 1.4013 6.0375 -7.0222 H 1 <0> 0.0530 36 H12 -0.8106 3.8841 -6.9011 H 1 <0> 0.0804 37 H13 0.7320 3.8332 -7.8201 H 1 <0> 0.0820 38 H14 0.4311 2.7009 -5.2578 H 1 <0> 0.0796 39 H15 2.0030 3.2783 -5.9075 H 1 <0> 0.0845 40 H16 -1.7069 4.6247 -4.1549 H 1 <0> 0.1757 41 H17 -2.8185 3.9035 -2.0514 H 1 <0> 0.1831 42 H18 -1.4353 3.1877 -0.1435 H 1 <0> 0.2127 43 H19 2.0555 3.8789 -2.2793 H 1 <0> 0.1957 44 H20 -0.6280 1.2740 3.4046 H 1 <0> 0.4161 45 H21 2.6609 -0.8153 2.0979 H 1 <0> 0.4252 46 H22 -0.1111 -0.1326 0.0003 H 1 <0> 0.4314 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 6 1 6 2 3 1 7 3 4 1 8 3 34 1 9 3 35 1 10 4 5 1 11 4 36 1 12 4 37 1 13 5 6 1 14 5 38 1 15 5 39 1 16 6 7 1 17 6 8 1 18 8 13 ar 19 8 9 ar 20 9 10 ar 21 9 40 1 22 10 11 ar 23 10 41 1 24 11 12 ar 25 11 42 1 26 12 13 ar 27 12 14 1 28 13 43 1 29 14 15 1 30 14 24 1 31 14 16 1 32 16 17 1 33 16 18 1 34 16 30 1 35 18 19 1 36 18 20 1 37 18 29 1 38 20 21 1 39 20 22 1 40 20 28 1 41 22 23 1 42 22 24 1 43 22 25 1 44 25 26 2 45 25 27 1 46 28 44 1 47 29 45 1 48 30 46 1 @MOLECULE ZINC33682758 46 48 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -3.1805 1.1615 -1.4992 C.3 1 <0> 0.0132 2 N1 -2.1865 1.9004 -0.7093 N.3 1 <0> -0.5308 3 C2 -0.8199 1.6271 -1.1906 C.3 1 <0> 0.0362 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1460 5 C4 -0.8010 1.6170 1.2341 C.3 1 <0> -0.1181 6 C5 -2.2648 1.5310 0.7201 C.3 1 <0> 0.1147 7 H1 -2.7264 0.5395 0.8379 H 1 <0> 0.0826 8 C6 -3.1425 2.5028 1.4659 C.ar 1 <0> -0.0861 9 C7 -3.1070 3.8557 1.1635 C.ar 1 <0> 0.0233 10 C8 -3.9318 4.7128 1.8754 C.ar 1 <0> -0.1326 11 C9 -4.7564 4.1941 2.8560 C.ar 1 <0> 0.1776 12 N2 -4.7639 2.9016 3.1168 N.ar 1 <0> -0.3224 13 C10 -3.9970 2.0564 2.4558 C.ar 1 <0> 0.1111 14 C11 -5.6523 2.3902 4.1633 C.3 1 <0> 0.2606 15 H2 -5.2061 1.4827 4.5962 H 1 <0> 0.1298 16 C12 -7.0428 2.1379 3.5744 C.3 1 <0> 0.1019 17 H3 -7.0034 1.4174 2.7442 H 1 <0> 0.0710 18 C13 -7.9812 1.6609 4.6872 C.3 1 <0> 0.0977 19 H4 -7.6873 0.6713 5.0672 H 1 <0> 0.0757 20 C14 -8.0044 2.7086 5.8044 C.3 1 <0> 0.0804 21 H5 -8.6755 2.4102 6.6233 H 1 <0> 0.0797 22 C15 -6.5768 2.9388 6.3072 C.3 1 <0> 0.0285 23 H6 -6.1290 2.0145 6.7010 H 1 <0> 0.0733 24 O1 -5.7498 3.3506 5.2170 O.3 1 <0> -0.3435 25 C16 -6.5837 4.0112 7.3659 C.2 1 <0> 0.4748 26 O2 -6.0195 5.0608 7.1663 O.co2 1 <0> -0.6011 27 O3 -7.2166 3.8004 8.5307 O.co2 1 <0> -0.7336 28 O4 -8.5373 3.9342 5.2988 O.3 1 <0> -0.5683 29 O5 -9.2994 1.4933 4.1616 O.3 1 <0> -0.5889 30 O6 -7.5489 3.3490 3.0093 O.3 1 <0> -0.5668 31 H7 -3.1004 1.4549 -2.5563 H 1 <0> 0.0795 32 H8 -4.1898 1.3950 -1.1293 H 1 <0> 0.0680 33 H9 -2.9956 0.0814 -1.4034 H 1 <0> 0.0363 34 H10 -0.8580 0.8822 -1.9991 H 1 <0> 0.0644 35 H11 -0.3719 2.5573 -1.5700 H 1 <0> 0.0864 36 H12 0.0122 -0.0132 -0.0330 H 1 <0> 0.0732 37 H13 1.0143 1.4776 -0.0346 H 1 <0> 0.0850 38 H14 -0.6059 0.9715 2.1031 H 1 <0> 0.0872 39 H15 -0.4785 2.6440 1.4605 H 1 <0> 0.0866 40 H16 -2.4520 4.2327 0.3919 H 1 <0> 0.1754 41 H17 -3.9304 5.7723 1.6662 H 1 <0> 0.1830 42 H18 -5.4017 4.8552 3.4154 H 1 <0> 0.2127 43 H19 -4.0341 1.0036 2.6940 H 1 <0> 0.1957 44 H20 -8.6317 4.8075 5.9609 H 1 <0> 0.4161 45 H21 -10.1142 1.1537 4.8180 H 1 <0> 0.4252 46 H22 -8.5420 3.3624 2.5366 H 1 <0> 0.4314 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 6 1 6 2 3 1 7 3 4 1 8 3 34 1 9 3 35 1 10 4 5 1 11 4 36 1 12 4 37 1 13 5 6 1 14 5 38 1 15 5 39 1 16 6 7 1 17 6 8 1 18 8 13 ar 19 8 9 ar 20 9 10 ar 21 9 40 1 22 10 11 ar 23 10 41 1 24 11 12 ar 25 11 42 1 26 12 13 ar 27 12 14 1 28 13 43 1 29 14 15 1 30 14 24 1 31 14 16 1 32 16 17 1 33 16 18 1 34 16 30 1 35 18 19 1 36 18 20 1 37 18 29 1 38 20 21 1 39 20 22 1 40 20 28 1 41 22 23 1 42 22 24 1 43 22 25 1 44 25 26 2 45 25 27 1 46 28 44 1 47 29 45 1 48 30 46 1 @MOLECULE ZINC01610863 26 27 0 0 0 SMALL USER_CHARGES 2-(bromomethyl)-3,7,8-trimethyl-1,5-diazabicyclo[3.3.0]octa-2,7-diene-4,6-dione @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0720 2 C2 -0.7181 1.5718 1.2479 C.2 1 <0> -0.2567 3 C3 -0.9186 2.8587 1.5901 C.2 1 <0> 0.2001 4 N1 -1.5984 2.8890 2.7832 N.pl3 1 <0> -0.3510 5 C4 -2.1417 3.7214 3.7310 C.2 1 <0> 0.1831 6 C5 -2.6821 2.9625 4.7034 C.2 1 <0> -0.2265 7 C6 -2.4773 1.6016 4.3654 C.2 1 <0> 0.5658 8 O1 -2.8351 0.6383 5.0170 O.2 1 <0> -0.4600 9 N2 -1.8153 1.5663 3.1922 N.am 1 <0> -0.4038 10 C7 -1.2803 0.7541 2.2595 C.2 1 <0> 0.5660 11 O2 -1.2796 -0.4625 2.2822 O.2 1 <0> -0.4629 12 C8 -3.3835 3.4718 5.9361 C.3 1 <0> -0.0791 13 C9 -2.1351 5.2278 3.6894 C.3 1 <0> -0.0396 14 Br1 -3.6611 5.8606 2.6236 Br 1 <0> -0.1033 15 C10 -0.4750 4.0612 0.7974 C.3 1 <0> -0.1104 16 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0798 17 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0763 18 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0766 19 H4 -3.7156 2.6275 6.5402 H 1 <0> 0.0845 20 H5 -2.6962 4.0865 6.5174 H 1 <0> 0.0795 21 H6 -4.2462 4.0699 5.6423 H 1 <0> 0.0808 22 H7 -2.2128 5.6196 4.7036 H 1 <0> 0.1468 23 H8 -1.2065 5.5747 3.2361 H 1 <0> 0.1278 24 H9 0.0384 3.7317 -0.1059 H 1 <0> 0.1094 25 H10 -1.3456 4.6572 0.5236 H 1 <0> 0.0957 26 H11 0.2030 4.6645 1.4011 H 1 <0> 0.0931 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 9 1 10 4 5 1 11 5 6 2 12 5 13 1 13 6 7 1 14 6 12 1 15 7 8 2 16 7 9 am 17 9 10 am 18 10 11 2 19 12 19 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE ZINC30725898 15 15 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydropyridine @ATOM 1 C1 -0.7259 1.5779 1.2707 C.3 1 <0> -0.1272 2 C2 -2.2254 1.3023 1.1128 C.3 1 <0> -0.1562 3 C3 -2.7566 2.1706 -0.0293 C.3 1 <0> 0.0409 4 N1 -1.9111 2.0370 -1.2079 N.2 1 <0> -0.5359 5 C4 -0.7351 1.5813 -1.2108 C.2 1 <0> 0.1592 6 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1530 7 H1 -0.3332 1.0406 2.1466 H 1 <0> 0.0717 8 H2 -0.5510 2.6569 1.3937 H 1 <0> 0.0651 9 H3 -2.3802 0.2383 0.8807 H 1 <0> 0.0674 10 H4 -2.7449 1.5526 2.0496 H 1 <0> 0.0744 11 H5 -3.7787 1.8546 -0.2853 H 1 <0> 0.0893 12 H6 -2.7666 3.2246 0.2855 H 1 <0> 0.0839 13 H7 -0.1684 1.5277 -2.1520 H 1 <0> 0.1468 14 H8 1.0195 1.4659 -0.0018 H 1 <0> 0.0871 15 H9 0.0015 -0.0141 -0.0001 H 1 <0> 0.0865 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 2 12 5 6 1 13 5 13 1 14 6 14 1 15 6 15 1 @MOLECULE ZINC21981188 62 66 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(methylBLAHyl)oxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 11.6374 1.6556 2.5709 C.3 1 <0> -0.0485 2 N1 10.7530 1.5435 3.7385 N.4 1 <0> -0.3900 3 C2 9.7457 0.4980 3.5362 C.3 1 <0> -0.0162 4 C3 8.8963 0.3511 4.8047 C.3 1 <0> -0.1315 5 C4 8.2174 1.7022 5.0702 C.3 1 <0> -0.0128 6 C5 7.2835 1.5948 6.2696 C.3 1 <0> -0.1074 7 C6 6.6376 2.9560 6.5405 C.3 1 <0> -0.1296 8 C7 7.7298 3.9897 6.8229 C.3 1 <0> -0.1174 9 C8 8.6556 4.1007 5.6100 C.3 1 <0> -0.1188 10 C9 9.3070 2.7430 5.3384 C.3 1 <0> -0.0815 11 H1 9.9128 2.4558 6.2105 H 1 <0> 0.1006 12 C10 10.1804 2.8374 4.0859 C.3 1 <0> 0.0405 13 H2 11.0641 3.4645 4.2753 H 1 <0> 0.1269 14 C11 9.3847 3.4476 2.9458 C.3 1 <0> -0.0881 15 C12 7.9950 2.8780 2.8511 C.ar 1 <0> -0.1483 16 C13 7.4432 2.0871 3.8351 C.ar 1 <0> -0.0408 17 C14 6.1482 1.6123 3.7004 C.ar 1 <0> -0.1475 18 C15 5.4008 1.9252 2.5766 C.ar 1 <0> 0.1572 19 C16 5.9610 2.7087 1.5783 C.ar 1 <0> -0.1720 20 C17 7.2476 3.1833 1.7196 C.ar 1 <0> -0.0708 21 O1 4.1291 1.4630 2.4506 O.3 1 <0> -0.2846 22 C18 3.4210 1.8273 1.2640 C.3 1 <0> 0.2643 23 H3 4.0589 1.5712 0.4052 H 1 <0> 0.0687 24 C19 2.0644 1.1180 1.2408 C.3 1 <0> 0.1203 25 H4 1.4955 1.3091 2.1627 H 1 <0> 0.0817 26 C20 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1010 27 H5 1.7677 1.2095 -0.9260 H 1 <0> 0.0686 28 C21 1.1467 3.0871 0.0122 C.3 1 <0> 0.0831 29 H6 0.5100 3.4262 0.8426 H 1 <0> 0.0650 30 C22 2.5395 3.7187 0.0818 C.3 1 <0> 0.0267 31 H7 3.1616 3.4304 -0.7784 H 1 <0> 0.0687 32 O2 3.2197 3.2420 1.2446 O.3 1 <0> -0.3673 33 C23 2.4083 5.2181 0.1553 C.2 1 <0> 0.4762 34 O3 2.7709 5.8085 1.1452 O.co2 1 <0> -0.6024 35 O4 1.8887 5.8979 -0.8790 O.co2 1 <0> -0.7396 36 O5 0.4851 3.5170 -1.1793 O.3 1 <0> -0.6029 37 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5966 38 O7 2.2637 -0.2964 1.1996 O.3 1 <0> -0.5871 39 H8 12.0551 0.6667 2.3310 H 1 <0> 0.1239 40 H9 12.4562 2.3545 2.7969 H 1 <0> 0.1236 41 H10 11.0631 2.0296 1.7105 H 1 <0> 0.1220 42 H11 9.0970 0.7724 2.6912 H 1 <0> 0.1321 43 H12 10.2468 -0.4568 3.3188 H 1 <0> 0.1281 44 H13 8.1406 -0.4333 4.6511 H 1 <0> 0.1138 45 H14 9.5441 0.0756 5.6499 H 1 <0> 0.0918 46 H15 6.4989 0.8534 6.0581 H 1 <0> 0.0784 47 H16 7.8570 1.2797 7.1538 H 1 <0> 0.0721 48 H17 6.0558 3.2674 5.6604 H 1 <0> 0.0751 49 H18 5.9709 2.8786 7.4120 H 1 <0> 0.0710 50 H19 7.2667 4.9677 7.0205 H 1 <0> 0.0731 51 H20 8.3132 3.6761 7.7011 H 1 <0> 0.0634 52 H21 8.0719 4.4095 4.7303 H 1 <0> 0.0843 53 H22 9.4370 4.8480 5.8123 H 1 <0> 0.0718 54 H23 9.2983 4.5335 3.0990 H 1 <0> 0.1173 55 H24 9.8991 3.2515 1.9935 H 1 <0> 0.0903 56 H25 5.7192 0.9951 4.4759 H 1 <0> 0.1357 57 H26 5.3891 2.9497 0.6945 H 1 <0> 0.1371 58 H27 7.6804 3.7950 0.9418 H 1 <0> 0.1269 59 H28 0.2947 4.5873 -1.3470 H 1 <0> 0.4365 60 H29 -0.7168 1.1669 -0.8114 H 1 <0> 0.4248 61 H30 1.3971 -0.9736 1.1782 H 1 <0> 0.4212 62 H31 11.3469 1.2356 4.6117 H 1 <0> 0.4378 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 12 1 6 2 3 1 7 2 62 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 10 1 15 5 16 1 16 5 6 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 48 1 22 7 49 1 23 8 9 1 24 8 50 1 25 8 51 1 26 9 10 1 27 9 52 1 28 9 53 1 29 10 11 1 30 10 12 1 31 12 13 1 32 12 14 1 33 14 15 1 34 14 54 1 35 14 55 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 17 18 ar 40 17 56 1 41 18 19 ar 42 18 21 1 43 19 20 ar 44 19 57 1 45 20 58 1 46 21 22 1 47 22 23 1 48 22 32 1 49 22 24 1 50 24 25 1 51 24 26 1 52 24 38 1 53 26 27 1 54 26 28 1 55 26 37 1 56 28 29 1 57 28 30 1 58 28 36 1 59 30 31 1 60 30 32 1 61 30 33 1 62 33 34 2 63 33 35 1 64 36 59 1 65 37 60 1 66 38 61 1 @MOLECULE ZINC00152996 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.0920 2 C2 1.1684 2.0935 0.0021 C.ar 1 <0> -0.1271 3 C3 2.3774 1.4292 -0.0129 C.ar 1 <0> -0.0593 4 C4 2.4034 0.0337 -0.0206 C.ar 1 <0> -0.1418 5 C5 1.2043 -0.6806 -0.0130 C.ar 1 <0> -0.0870 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1282 7 C7 3.6955 -0.6847 -0.0372 C.2 1 <0> 0.5624 8 O1 4.7382 -0.0600 -0.0443 O.2 1 <0> -0.5387 9 N1 3.7172 -2.0323 -0.0446 N.am 1 <0> -0.8509 10 H1 -0.9605 1.9042 0.0260 H 1 <0> 0.1291 11 H2 1.1468 3.1732 0.0078 H 1 <0> 0.1319 12 H3 3.3017 1.9878 -0.0191 H 1 <0> 0.1371 13 H4 1.2176 -1.7605 -0.0193 H 1 <0> 0.1265 14 H5 -0.9265 -0.5556 0.0079 H 1 <0> 0.1304 15 H6 2.8851 -2.5308 -0.0391 H 1 <0> 0.4011 16 H7 4.5649 -2.5036 -0.0556 H 1 <0> 0.4065 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 2 14 7 9 am 15 9 15 1 16 9 16 1 @MOLECULE ZINC18130229 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0405 2 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.3183 3 C2 -0.1721 1.8304 -2.3294 C.cat 1 <0> 0.3378 4 N2 -1.1224 2.2618 -3.2088 N.pl3 1 <0> -0.4262 5 C3 -2.3219 2.2639 -2.5498 C.2 1 <0> 0.4227 6 C4 -2.0525 1.8148 -1.2520 C.2 1 <0> -0.1804 7 C5 -3.1250 1.7096 -0.3357 C.2 1 <0> 0.6032 8 N3 -4.3643 2.0457 -0.7570 N.am 1 <0> -0.6471 9 C6 -4.5641 2.4740 -2.0355 C.2 1 <0> 0.6966 10 N4 -3.5750 2.5828 -2.8942 N.2 1 <0> -0.5693 11 N5 -5.8335 2.8084 -2.4355 N.pl3 1 <0> -0.7851 12 O1 -2.9361 1.3250 0.8058 O.2 1 <0> -0.4834 13 C7 -0.8993 2.6517 -4.6032 C.3 1 <0> 0.3024 14 H1 -1.7469 2.3534 -5.2202 H 1 <0> 0.1499 15 C8 -0.6699 4.1760 -4.7053 C.3 1 <0> 0.0786 16 H2 -0.3024 4.5711 -3.7582 H 1 <0> 0.0895 17 C9 0.4046 4.3211 -5.8060 C.3 1 <0> 0.0490 18 H3 1.3034 4.7880 -5.4032 H 1 <0> 0.0943 19 C10 0.6973 2.8674 -6.2388 C.3 1 <0> 0.0510 20 H4 0.0958 2.6019 -7.1082 H 1 <0> 0.1095 21 O2 0.3193 2.0586 -5.1024 O.3 1 <0> -0.3476 22 C11 2.1854 2.6934 -6.5488 C.3 1 <0> 0.0802 23 O3 2.4154 1.3779 -7.0574 O.3 1 <0> -0.5648 24 O4 -0.1034 5.0809 -6.9045 O.3 1 <0> -0.5366 25 O5 -1.8762 4.8393 -5.0887 O.3 1 <0> -0.5260 26 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1200 27 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1232 28 H7 -0.5229 1.4373 0.9048 H 1 <0> 0.1269 29 H8 0.8785 1.7209 -2.5547 H 1 <0> 0.2705 30 H9 -6.5729 2.7383 -1.8115 H 1 <0> 0.4306 31 H10 -5.1155 1.9814 -0.1467 H 1 <0> 0.4389 32 H11 -5.9914 3.1148 -3.3422 H 1 <0> 0.4428 33 H12 2.4900 3.4291 -7.2932 H 1 <0> 0.0742 34 H13 2.7657 2.8371 -5.6374 H 1 <0> 0.0620 35 H14 3.3397 1.1967 -7.2761 H 1 <0> 0.3932 36 H15 0.5302 5.2029 -7.6248 H 1 <0> 0.3959 37 H16 -1.7892 5.7991 -5.1678 H 1 <0> 0.4016 @BOND 1 1 26 1 2 1 27 1 3 1 28 1 4 1 2 1 5 2 6 1 6 2 3 2 7 3 29 1 8 3 4 1 9 4 13 1 10 4 5 1 11 5 6 2 12 5 10 1 13 6 7 1 14 7 12 2 15 7 8 am 16 8 9 1 17 8 31 1 18 9 10 2 19 9 11 1 20 11 30 1 21 11 32 1 22 13 14 1 23 13 21 1 24 13 15 1 25 15 16 1 26 15 17 1 27 15 25 1 28 17 18 1 29 17 19 1 30 17 24 1 31 19 20 1 32 19 21 1 33 19 22 1 34 22 23 1 35 22 33 1 36 22 34 1 37 23 35 1 38 24 36 1 39 25 37 1 @MOLECULE ZINC13520815 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1354 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0564 3 C3 -1.4142 -0.5425 0.0489 C.3 1 <0> -0.1016 4 C4 -2.0973 0.0441 1.2987 C.3 1 <0> -0.1130 5 C5 -1.3125 -0.3073 2.5542 C.3 1 <0> -0.0424 6 H1 -1.3075 -1.3927 2.6533 H 1 <0> 0.0765 7 C6 -1.9424 0.2651 3.7900 C.ar 1 <0> -0.0773 8 C7 -3.3273 0.3484 3.8443 C.ar 1 <0> -0.1030 9 C8 -3.9576 0.8569 4.9598 C.ar 1 <0> -0.1472 10 C9 -3.2003 1.2884 6.0396 C.ar 1 <0> 0.1024 11 C10 -1.8198 1.2087 5.9840 C.ar 1 <0> -0.1480 12 C11 -1.1856 0.7013 4.8579 C.ar 1 <0> -0.0577 13 C12 0.3200 0.6669 4.8604 C.3 1 <0> -0.0825 14 C13 0.8561 -0.2331 3.7476 C.3 1 <0> -0.1135 15 C14 0.1446 0.1628 2.4542 C.3 1 <0> -0.0739 16 H2 0.1741 1.2443 2.3212 H 1 <0> 0.0865 17 C15 0.7512 -0.5345 1.2564 C.3 1 <0> -0.0835 18 H3 0.6224 -1.6140 1.3350 H 1 <0> 0.0754 19 C16 2.2091 -0.2046 0.9567 C.3 1 <0> -0.1120 20 C17 2.3296 -0.2454 -0.5872 C.3 1 <0> -0.1564 21 C18 0.8992 -0.5108 -1.1319 C.3 1 <0> 0.1090 22 H4 0.7424 -1.5760 -1.3012 H 1 <0> 0.0609 23 O1 0.6684 0.2327 -2.3302 O.3 1 <0> -0.5588 24 O2 -3.8114 1.7874 7.1461 O.3 1 <0> -0.5003 25 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0539 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0599 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0606 28 H8 -1.9557 -0.2363 -0.8462 H 1 <0> 0.0693 29 H9 -1.3938 -1.6303 0.1152 H 1 <0> 0.0628 30 H10 -2.1534 1.1283 1.2019 H 1 <0> 0.0698 31 H11 -3.1059 -0.3612 1.3804 H 1 <0> 0.0659 32 H12 -3.9166 0.0119 3.0041 H 1 <0> 0.1276 33 H13 -5.0353 0.9194 4.9932 H 1 <0> 0.1275 34 H14 -1.2303 1.5447 6.8243 H 1 <0> 0.1259 35 H15 0.7005 1.6781 4.7162 H 1 <0> 0.0774 36 H16 0.6668 0.2900 5.8226 H 1 <0> 0.0749 37 H17 1.9304 -0.0841 3.6397 H 1 <0> 0.0720 38 H18 0.6512 -1.2764 3.9877 H 1 <0> 0.0665 39 H19 2.4554 0.7900 1.3285 H 1 <0> 0.0683 40 H20 2.8651 -0.9498 1.4065 H 1 <0> 0.0656 41 H21 2.7000 0.7100 -0.9588 H 1 <0> 0.0739 42 H22 3.0000 -1.0500 -0.8889 H 1 <0> 0.0643 43 H23 1.2119 -0.0490 -3.0787 H 1 <0> 0.3759 44 H24 -4.0214 1.1203 7.8140 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 @MOLECULE ZINC62612373 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3650 1.2192 -0.1372 C.3 1 <0> -0.1530 2 C2 -0.2817 -0.3075 -0.0823 C.3 1 <0> -0.1273 3 C3 0.4191 -0.8256 -1.3398 C.3 1 <0> -0.1128 4 C4 0.5024 -2.3523 -1.2850 C.3 1 <0> -0.0867 5 C5 1.1926 -2.8626 -2.5236 C.2 1 <0> -0.2034 6 C6 2.2515 -3.6395 -2.4151 C.2 1 <0> 0.0152 7 O1 2.7201 -3.9798 -1.1888 O.3 1 <0> -0.2549 8 C7 3.8105 -4.7800 -1.1245 C.2 1 <0> 0.0242 9 C8 4.3063 -5.1404 0.0642 C.2 1 <0> -0.1748 10 C9 5.4889 -6.0082 0.1340 C.2 1 <0> -0.1284 11 C10 6.0386 -6.2901 1.3124 C.2 1 <0> -0.1353 12 C11 5.3700 -5.8351 2.5839 C.3 1 <0> -0.1025 13 C12 5.1647 -7.0356 3.5100 C.3 1 <0> -0.1140 14 C13 4.4858 -6.5736 4.8010 C.3 1 <0> -0.1194 15 C14 4.2806 -7.7741 5.7270 C.3 1 <0> -0.1190 16 C15 3.6017 -7.3122 7.0180 C.3 1 <0> -0.1207 17 C16 3.3965 -8.5127 7.9441 C.3 1 <0> -0.0934 18 C17 2.7176 -8.0507 9.2350 C.3 1 <0> -0.1840 19 C18 2.5154 -9.2332 10.1472 C.2 1 <0> 0.4873 20 O2 2.8805 -10.3426 9.7971 O.co2 1 <0> -0.7002 21 O3 1.9868 -9.0805 11.2352 O.co2 1 <0> -0.7101 22 H1 0.6406 1.6363 -0.1907 H 1 <0> 0.0528 23 H2 -0.9308 1.5208 -1.0187 H 1 <0> 0.0522 24 H3 -0.8643 1.5883 0.7587 H 1 <0> 0.0535 25 H4 0.2840 -0.6090 0.7992 H 1 <0> 0.0623 26 H5 -1.2873 -0.7246 -0.0288 H 1 <0> 0.0611 27 H6 -0.1467 -0.5240 -2.2214 H 1 <0> 0.0597 28 H7 1.4247 -0.4085 -1.3933 H 1 <0> 0.0603 29 H8 1.0681 -2.6538 -0.4034 H 1 <0> 0.0738 30 H9 -0.5033 -2.7694 -1.2315 H 1 <0> 0.0687 31 H10 0.8194 -2.5916 -3.5002 H 1 <0> 0.1319 32 H11 2.7461 -4.0052 -3.3028 H 1 <0> 0.1239 33 H12 4.2799 -5.1271 -2.0331 H 1 <0> 0.1238 34 H13 3.8370 -4.7932 0.9729 H 1 <0> 0.1276 35 H14 5.9124 -6.4175 -0.7713 H 1 <0> 0.1115 36 H15 6.9641 -6.8450 1.3576 H 1 <0> 0.1144 37 H16 5.9987 -5.0962 3.0808 H 1 <0> 0.0711 38 H17 4.4038 -5.3896 2.3470 H 1 <0> 0.0737 39 H18 4.5359 -7.7744 3.0131 H 1 <0> 0.0619 40 H19 6.1309 -7.4811 3.7469 H 1 <0> 0.0617 41 H20 5.1146 -5.8348 5.2978 H 1 <0> 0.0594 42 H21 3.5197 -6.1281 4.5641 H 1 <0> 0.0591 43 H22 3.6518 -8.5130 5.2302 H 1 <0> 0.0596 44 H23 5.2468 -8.2196 5.9639 H 1 <0> 0.0597 45 H24 4.2305 -6.5733 7.5149 H 1 <0> 0.0538 46 H25 2.6355 -6.8667 6.7811 H 1 <0> 0.0538 47 H26 2.7677 -9.2515 7.4472 H 1 <0> 0.0570 48 H27 4.3626 -8.9582 8.1809 H 1 <0> 0.0570 49 H28 3.3464 -7.3119 9.7319 H 1 <0> 0.0540 50 H29 1.7514 -7.6052 8.9982 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 2 15 5 31 1 16 6 7 1 17 6 32 1 18 7 8 1 19 8 9 2 20 8 33 1 21 9 10 1 22 9 34 1 23 10 11 2 24 10 35 1 25 11 12 1 26 11 36 1 27 12 13 1 28 12 37 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 2 49 19 21 1 @MOLECULE ZINC03881614 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.4282 0.7651 1.2383 C.3 1 <0> -0.2079 2 C2 0.0050 -0.0027 0.0126 C.2 1 <0> 0.3640 3 O1 0.7039 -0.0010 -0.9722 O.2 1 <0> -0.4523 4 C3 -1.2905 -0.7727 0.0158 C.3 1 <0> -0.1316 5 H1 -2.0416 -0.2446 0.6033 H 1 <0> 0.0982 6 C4 -1.7935 -0.9829 -1.4342 C.3 1 <0> -0.1187 7 C5 -1.9305 -2.5172 -1.6323 C.3 1 <0> -0.1147 8 C6 -2.1068 -3.0337 -0.1999 C.3 1 <0> -0.0824 9 H2 -3.1156 -2.8263 0.1569 H 1 <0> 0.0804 10 C7 -1.0708 -2.1743 0.5758 C.3 1 <0> -0.0473 11 C8 -1.3490 -2.3630 2.0549 C.3 1 <0> -0.1371 12 C9 -1.0642 -3.8366 2.3851 C.3 1 <0> 0.1070 13 H3 -0.0084 -4.0426 2.2089 H 1 <0> 0.0661 14 C10 -1.9046 -4.7802 1.5295 C.3 1 <0> -0.0633 15 H4 -2.9551 -4.6574 1.7932 H 1 <0> 0.0784 16 C11 -1.7586 -4.4944 0.0216 C.3 1 <0> -0.0753 17 H5 -0.7306 -4.6834 -0.2876 H 1 <0> 0.0882 18 C12 -2.7268 -5.3823 -0.7657 C.3 1 <0> -0.1104 19 C13 -2.3187 -6.8467 -0.5911 C.3 1 <0> -0.0982 20 C14 -2.2642 -7.1658 0.8917 C.2 1 <0> -0.0250 21 C15 -2.8819 -8.2703 1.3104 C.2 1 <0> -0.2403 22 C16 -2.8490 -8.6364 2.7304 C.2 1 <0> 0.3878 23 O2 -3.6747 -9.3801 3.2173 O.2 1 <0> -0.4598 24 C17 -1.7286 -8.0370 3.5576 C.3 1 <0> -0.1694 25 C18 -1.7074 -6.5350 3.2780 C.3 1 <0> -0.0971 26 C19 -1.4839 -6.2269 1.8166 C.3 1 <0> -0.0189 27 C20 0.0121 -6.3502 1.5208 C.3 1 <0> -0.1499 28 O3 -1.3606 -4.0710 3.7632 O.3 1 <0> -0.5591 29 C21 0.3461 -2.6482 0.2464 C.3 1 <0> -0.1604 30 H6 1.3837 1.2542 1.0487 H 1 <0> 0.0818 31 H7 -0.3246 1.5173 1.4737 H 1 <0> 0.0924 32 H8 0.5317 0.0791 2.0790 H 1 <0> 0.0907 33 H9 -2.7618 -0.5005 -1.5679 H 1 <0> 0.0688 34 H10 -1.0718 -0.5771 -2.1431 H 1 <0> 0.0802 35 H11 -2.8065 -2.7513 -2.2372 H 1 <0> 0.0697 36 H12 -1.0279 -2.9300 -2.0828 H 1 <0> 0.0711 37 H13 -0.6945 -1.7179 2.6411 H 1 <0> 0.0690 38 H14 -2.3917 -2.1292 2.2695 H 1 <0> 0.0776 39 H15 -3.7400 -5.2391 -0.3901 H 1 <0> 0.0676 40 H16 -2.6878 -5.1166 -1.8221 H 1 <0> 0.0752 41 H17 -3.0519 -7.4906 -1.0767 H 1 <0> 0.0782 42 H18 -1.3367 -7.0077 -1.0358 H 1 <0> 0.0843 43 H19 -3.4072 -8.8957 0.6038 H 1 <0> 0.1333 44 H20 -1.9147 -8.2141 4.6169 H 1 <0> 0.0908 45 H21 -0.7761 -8.4812 3.2685 H 1 <0> 0.0962 46 H22 -2.6505 -6.0988 3.6075 H 1 <0> 0.0723 47 H23 -0.8916 -6.0803 3.8399 H 1 <0> 0.0932 48 H24 0.5667 -5.6626 2.1594 H 1 <0> 0.0673 49 H25 0.3383 -7.3716 1.7171 H 1 <0> 0.0605 50 H26 0.1972 -6.1043 0.4752 H 1 <0> 0.0620 51 H27 -0.8406 -3.5318 4.3746 H 1 <0> 0.3751 52 H28 1.0689 -2.0311 0.7800 H 1 <0> 0.0530 53 H29 0.4613 -3.6884 0.5511 H 1 <0> 0.0700 54 H30 0.5175 -2.5629 -0.8267 H 1 <0> 0.0687 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 16 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 14 1 26 12 28 1 27 14 15 1 28 14 26 1 29 14 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 39 1 34 18 40 1 35 19 20 1 36 19 41 1 37 19 42 1 38 20 26 1 39 20 21 2 40 21 22 1 41 21 43 1 42 22 23 2 43 22 24 1 44 24 25 1 45 24 44 1 46 24 45 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 27 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC01529939 40 39 0 0 0 SMALL USER_CHARGES 2-(1-carboxy-4-guanidino-butyl)aminopentanedioic acid @ATOM 1 C1 -0.6210 -0.7277 1.1186 C.3 1 <0> -0.1455 2 C2 -0.0101 -1.6408 0.0538 C.3 1 <0> -0.1133 3 C3 -0.2207 -3.1025 0.4538 C.3 1 <0> -0.0115 4 H1 -1.2820 -3.2832 0.6244 H 1 <0> 0.1336 5 C4 0.2707 -4.0015 -0.6514 C.2 1 <0> 0.4558 6 O1 1.1543 -4.7968 -0.4353 O.co2 1 <0> -0.5915 7 C5 -0.0700 -4.5095 2.4186 C.3 1 <0> -0.0117 8 H2 -0.4655 -5.2367 1.7096 H 1 <0> 0.1318 9 C6 0.9965 -5.1752 3.2905 C.3 1 <0> -0.0980 10 C7 2.0688 -5.8009 2.3963 C.3 1 <0> -0.1595 11 C8 3.1192 -6.4566 3.2551 C.2 1 <0> 0.4615 12 O2 3.0203 -6.4267 4.4589 O.co2 1 <0> -0.6418 13 C9 -1.1874 -4.0007 3.2923 C.2 1 <0> 0.4726 14 O3 -1.4576 -2.8230 3.3031 O.co2 1 <0> -0.6460 15 C10 -0.4104 0.7341 0.7187 C.3 1 <0> 0.0941 16 N1 -0.9954 1.6085 1.7383 N.pl3 1 <0> -0.6862 17 C11 -0.9279 2.9740 1.5935 C.cat 1 <0> 0.7350 18 N2 -0.3116 3.5190 0.4921 N.pl3 1 <0> -0.8089 19 H3 -0.1387 -0.9149 2.0780 H 1 <0> 0.0849 20 H4 -1.6885 -0.9311 1.2028 H 1 <0> 0.0993 21 H5 -0.4924 -1.4535 -0.9055 H 1 <0> 0.1125 22 H6 1.0574 -1.4373 -0.0302 H 1 <0> 0.0792 23 H7 1.4545 -4.4279 3.9385 H 1 <0> 0.0677 24 H8 0.5343 -5.9511 3.9009 H 1 <0> 0.1075 25 H9 1.6107 -6.5482 1.7483 H 1 <0> 0.0800 26 H10 2.5308 -5.0251 1.7859 H 1 <0> 0.0605 27 H11 0.6571 0.9376 0.6346 H 1 <0> 0.0922 28 H12 -0.8927 0.9214 -0.2407 H 1 <0> 0.0951 29 H13 -1.4303 1.2240 2.5153 H 1 <0> 0.4397 30 H14 -1.4515 4.7274 2.4881 H 1 <0> 0.4470 31 H15 0.0758 2.9401 -0.1830 H 1 <0> 0.4398 32 H16 -0.2639 4.4824 0.3900 H 1 <0> 0.4342 33 O4 -0.2732 -3.9187 -1.8757 O.co2 1 <0> -0.7269 34 N3 0.5371 -3.3806 1.6884 N.4 1 <0> -0.4827 35 H17 0.5280 -2.5462 2.2866 H 1 <0> 0.4048 36 H18 1.5062 -3.6167 1.4450 H 1 <0> 0.4215 37 O5 4.1646 -7.0740 2.6827 O.co2 1 <0> -0.7728 38 O6 -1.8826 -4.8557 4.0588 O.co2 1 <0> -0.7092 39 N4 -1.4759 3.7094 2.5501 N.pl3 1 <0> -0.8021 40 H19 -1.9250 3.2546 3.3537 H 1 <0> 0.4574 @BOND 1 1 2 1 2 1 15 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 34 1 11 5 6 2 12 5 33 1 13 7 8 1 14 7 9 1 15 7 13 1 16 7 34 1 17 9 10 1 18 9 23 1 19 9 24 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 12 2 24 11 37 1 25 13 14 2 26 13 38 1 27 15 16 1 28 15 27 1 29 15 28 1 30 16 17 1 31 16 29 1 32 17 18 1 33 17 39 2 34 18 31 1 35 18 32 1 36 30 39 1 37 34 35 1 38 34 36 1 39 39 40 1 @MOLECULE ZINC05934751 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3765 0.0096 C.ar 1 <0> -0.1351 2 C2 1.1712 2.0845 0.0021 C.ar 1 <0> -0.0868 3 C3 2.3742 1.4092 -0.0171 C.ar 1 <0> -0.1290 4 C4 2.3961 0.0182 -0.0264 C.ar 1 <0> 0.1197 5 C5 1.2072 -0.6888 -0.0117 C.ar 1 <0> -0.1541 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0831 7 C7 1.1775 -2.1961 0.0012 C.3 1 <0> -0.0770 8 C8 2.5145 -2.7472 -0.5038 C.3 1 <0> -0.1677 9 C9 3.6190 -1.9409 0.1499 C.2 1 <0> 0.4885 10 O1 4.4724 -2.4672 0.8242 O.2 1 <0> -0.4341 11 O2 3.6037 -0.6088 -0.0562 O.3 1 <0> -0.2992 12 H1 -0.9592 1.9035 0.0259 H 1 <0> 0.1312 13 H2 1.1573 3.1644 0.0108 H 1 <0> 0.1363 14 H3 3.3019 1.9622 -0.0252 H 1 <0> 0.1380 15 H4 -0.9276 -0.5536 0.0072 H 1 <0> 0.1325 16 H5 1.0026 -2.5462 1.0185 H 1 <0> 0.0897 17 H6 0.3734 -2.5481 -0.6450 H 1 <0> 0.1015 18 H7 2.6098 -3.7972 -0.2273 H 1 <0> 0.1160 19 H8 2.5720 -2.6426 -1.5873 H 1 <0> 0.1127 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 11 1 @MOLECULE ZINC00967723 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3797 0.0096 C.ar 1 <0> -0.1418 2 C2 1.1737 2.0838 0.0020 C.ar 1 <0> -0.0751 3 C3 2.3798 1.4147 -0.0135 C.ar 1 <0> -0.1403 4 C4 2.4068 0.0213 -0.0213 C.ar 1 <0> 0.1507 5 C5 1.2046 -0.6744 -0.0131 C.ar 1 <0> -0.1441 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0453 7 C7 1.5628 -2.1426 -0.0245 C.3 1 <0> 0.1205 8 H1 1.1868 -2.6345 0.8726 H 1 <0> 0.1113 9 C8 3.0766 -2.1519 -0.0396 C.2 1 <0> 0.5041 10 O1 3.7910 -3.1320 -0.0523 O.2 1 <0> -0.4920 11 N1 3.4800 -0.8702 -0.0367 N.am 1 <0> -0.6570 12 O2 1.0438 -2.7755 -1.1959 O.3 1 <0> -0.5308 13 H2 -0.9583 1.9083 0.0260 H 1 <0> 0.1340 14 H3 1.1588 3.1637 0.0080 H 1 <0> 0.1349 15 H4 3.3050 1.9717 -0.0201 H 1 <0> 0.1303 16 H5 -0.9254 -0.5574 0.0083 H 1 <0> 0.1329 17 H6 4.4105 -0.5962 -0.0445 H 1 <0> 0.4158 18 H7 1.2445 -3.7196 -1.2545 H 1 <0> 0.3920 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 am 18 11 17 1 19 12 18 1 @MOLECULE ZINC62624972 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0605 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.1263 3 C2 0.6908 -0.4781 -1.2063 C.3 1 <0> -0.0584 4 C3 0.7100 -2.0087 -1.2125 C.3 1 <0> 0.0407 5 O1 1.3527 -2.4770 -0.0236 O.3 1 <0> -0.3565 6 C4 0.7319 -2.0216 1.1818 C.3 1 <0> 0.0397 7 C5 0.7127 -0.4910 1.1924 C.3 1 <0> -0.0265 8 O2 -1.3704 -0.5106 0.0120 O.3 1 <0> -0.3375 9 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1391 10 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1289 11 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1344 12 H4 0.1643 -0.1175 -2.0900 H 1 <0> 0.1447 13 H5 1.7136 -0.1016 -1.2132 H 1 <0> 0.1524 14 H6 -0.3123 -2.3854 -1.2462 H 1 <0> 0.0852 15 H7 1.2579 -2.3623 -2.0859 H 1 <0> 0.1418 16 H8 -0.2896 -2.3987 1.2301 H 1 <0> 0.0880 17 H9 1.2957 -2.3845 2.0412 H 1 <0> 0.1418 18 H10 1.7356 -0.1145 1.1846 H 1 <0> 0.1551 19 H11 0.2026 -0.1400 2.0894 H 1 <0> 0.1468 20 H12 -1.8993 -0.2283 -0.7467 H 1 <0> 0.4268 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 1 6 2 3 1 7 2 8 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 1 15 6 7 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE ZINC06020913 23 22 0 0 0 SMALL USER_CHARGES 3-(2-aminoethylsulfanyl)-2-methyl-propanoic acid @ATOM 1 C1 0.5460 3.6251 1.2656 C.3 1 <0> -0.1277 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1222 3 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0807 4 C3 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0422 5 S1 2.7670 5.3552 -0.1447 S.3 1 <0> -0.2338 6 C4 4.5427 5.7261 -0.1446 C.3 1 <0> -0.1504 7 C5 4.7479 7.2379 -0.2593 C.3 1 <0> 0.0184 8 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4714 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6397 10 H2 1.0538 3.2374 2.1487 H 1 <0> 0.0494 11 H3 0.5883 4.7143 1.2711 H 1 <0> 0.0483 12 H4 -0.4949 3.3019 1.2738 H 1 <0> 0.0678 13 H5 3.1807 3.2360 0.9205 H 1 <0> 0.0860 14 H6 3.2098 3.0974 -0.8538 H 1 <0> 0.0889 15 H7 4.9885 5.3683 0.7835 H 1 <0> 0.1007 16 H8 5.0176 5.2297 -0.9908 H 1 <0> 0.1002 17 H9 4.3021 7.5957 -1.1874 H 1 <0> 0.1395 18 H10 4.2730 7.7343 0.5869 H 1 <0> 0.1425 19 H11 6.3478 8.5313 -0.3342 H 1 <0> 0.4398 20 H12 6.6343 7.1597 0.5615 H 1 <0> 0.4367 21 N1 6.1929 7.5260 -0.2803 N.4 1 <0> -0.6438 22 H13 6.6146 7.0774 -1.1020 H 1 <0> 0.4392 23 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7499 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 13 1 10 4 14 1 11 5 6 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 17 1 16 7 18 1 17 7 21 1 18 8 9 2 19 8 23 1 20 19 21 1 21 20 21 1 22 21 22 1 @MOLECULE ZINC08737707 12 12 0 0 0 SMALL USER_CHARGES 1H-pyridin-2-one @ATOM 1 C1 -1.2358 1.7608 0.0175 C.2 1 <0> -0.0161 2 C2 -0.0126 1.0758 0.0080 C.2 1 <0> -0.2404 3 C3 1.1499 1.7690 0.0006 C.2 1 <0> 0.1379 4 N1 1.1476 3.1266 0.0079 N.am 1 <0> -0.6218 5 H1 2.0993 3.6783 0.0017 H 1 <0> 0.4428 6 C4 -0.0109 3.8130 0.0227 C.2 1 <0> 0.5125 7 O1 0.0033 5.0335 0.0292 O.2 1 <0> -0.5577 8 C5 -1.2361 3.1247 0.0303 C.2 1 <0> -0.2475 9 H2 -2.1674 1.2145 0.0185 H 1 <0> 0.1347 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1447 11 H4 2.0894 1.2364 -0.0116 H 1 <0> 0.1635 12 H5 -2.1683 3.6701 0.0418 H 1 <0> 0.1473 @BOND 1 1 8 2 2 1 2 1 3 1 9 1 4 2 3 2 5 2 10 1 6 3 4 1 7 3 11 1 8 4 5 1 9 4 6 am 10 6 7 2 11 6 8 1 12 8 12 1 @MOLECULE ZINC14489009 24 23 0 0 0 SMALL USER_CHARGES ethyl (2S,3R)-3-hydroxy-2-methyl-butanoate @ATOM 1 C1 3.3692 1.3944 3.9449 C.3 1 <0> -0.1531 2 C2 1.9213 0.9035 3.8868 C.3 1 <0> 0.0614 3 O1 1.2826 1.4206 2.6897 O.3 1 <0> -0.3608 4 C3 0.0000 1.0800 2.4877 C.2 1 <0> 0.4612 5 O2 -0.5701 0.3732 3.2847 O.2 1 <0> -0.4876 6 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1187 7 H1 -0.7436 2.6691 1.2728 H 1 <0> 0.1167 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1534 9 C6 -2.1642 1.0497 1.2777 C.3 1 <0> 0.1175 10 H2 -2.6744 1.4012 2.1745 H 1 <0> 0.1057 11 C7 -2.9042 1.5565 0.0381 C.3 1 <0> -0.1880 12 O3 -2.1448 -0.3792 1.2698 O.3 1 <0> -0.5460 13 H3 3.3827 2.4841 3.9677 H 1 <0> 0.0667 14 H4 3.8486 1.0062 4.8436 H 1 <0> 0.0808 15 H5 3.9077 1.0427 3.0650 H 1 <0> 0.0667 16 H6 1.3827 1.2552 4.7668 H 1 <0> 0.0696 17 H7 1.9077 -0.1862 3.8640 H 1 <0> 0.0700 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0625 19 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0754 20 H10 -0.5399 1.4469 -0.8751 H 1 <0> 0.0781 21 H11 -2.3940 1.2050 -0.8586 H 1 <0> 0.0651 22 H12 -3.9268 1.1792 0.0459 H 1 <0> 0.0714 23 H13 -2.9190 2.6464 0.0441 H 1 <0> 0.0696 24 H14 -1.7052 -0.7623 0.4985 H 1 <0> 0.3690 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 8 18 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 12 1 20 11 21 1 21 11 22 1 22 11 23 1 23 12 24 1 @MOLECULE ZINC05112941 19 18 0 0 0 SMALL USER_CHARGES 2-formylaminopentanedioic acid @ATOM 1 C1 -3.5593 1.9824 -0.5799 C.3 1 <0> -0.0860 2 C2 -3.2530 2.2555 -2.0539 C.3 1 <0> -0.1524 3 C3 -4.3464 3.1080 -2.6445 C.2 1 <0> 0.4608 4 O1 -5.2752 3.4610 -1.9571 O.co2 1 <0> -0.6387 5 C4 -2.4492 1.1169 0.0197 C.3 1 <0> 0.0944 6 H1 -2.3335 0.2109 -0.5752 H 1 <0> 0.0838 7 C5 -2.8108 0.7458 1.4349 C.2 1 <0> 0.4646 8 O2 -2.0909 1.0738 2.3481 O.co2 1 <0> -0.6429 9 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.6981 10 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4905 11 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5758 12 H2 -4.5122 1.4596 -0.4976 H 1 <0> 0.0824 13 H3 -3.6154 2.9273 -0.0394 H 1 <0> 0.0568 14 H4 -2.3001 2.7783 -2.1362 H 1 <0> 0.0583 15 H5 -3.1969 1.3106 -2.5944 H 1 <0> 0.0600 16 H6 -1.2037 2.8365 0.0232 H 1 <0> 0.3935 17 H7 0.9135 1.7613 0.0028 H 1 <0> 0.1109 18 O4 -4.2883 3.4753 -3.9343 O.co2 1 <0> -0.7916 19 O5 -3.9325 0.0508 1.6808 O.co2 1 <0> -0.7706 @BOND 1 1 2 1 2 1 5 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 18 1 10 5 6 1 11 5 7 1 12 5 9 1 13 7 8 2 14 7 19 1 15 9 10 am 16 9 16 1 17 10 11 2 18 10 17 1 @MOLECULE ZINC14489011 24 23 0 0 0 SMALL USER_CHARGES ethyl (2R,3R)-3-hydroxy-2-methyl-butanoate @ATOM 1 C1 -4.3623 -0.3011 2.2075 C.3 1 <0> -0.1531 2 C2 -3.5807 -0.7553 0.9732 C.3 1 <0> 0.0614 3 O1 -2.2329 -0.2181 1.0290 O.3 1 <0> -0.3608 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4611 5 O2 -1.8061 -1.2208 -0.8935 O.2 1 <0> -0.4877 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1172 7 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1104 8 C5 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1478 9 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1175 10 H2 0.1910 -0.1364 -2.1398 H 1 <0> 0.1057 11 C7 2.1536 0.0321 -1.2676 C.3 1 <0> -0.1877 12 O3 0.7376 -1.9263 -1.2646 O.3 1 <0> -0.5474 13 H3 -4.4058 0.7878 2.2297 H 1 <0> 0.0668 14 H4 -5.3741 -0.7043 2.1656 H 1 <0> 0.0808 15 H5 -3.8638 -0.6631 3.1067 H 1 <0> 0.0667 16 H6 -4.0792 -0.3932 0.0740 H 1 <0> 0.0696 17 H7 -3.5372 -1.8442 0.9510 H 1 <0> 0.0700 18 H8 1.0039 1.9031 0.0027 H 1 <0> 0.0777 19 H9 -0.5459 1.8868 -0.8726 H 1 <0> 0.0637 20 H10 -0.5289 1.8773 0.9072 H 1 <0> 0.0735 21 H11 2.6808 -0.3290 -0.3846 H 1 <0> 0.0618 22 H12 2.6638 -0.3194 -2.1644 H 1 <0> 0.0713 23 H13 2.1388 1.1220 -1.2617 H 1 <0> 0.0730 24 H14 1.1919 -2.3177 -0.5060 H 1 <0> 0.3706 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 8 18 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 12 1 20 11 21 1 21 11 22 1 22 11 23 1 23 12 24 1 @MOLECULE ZINC14489013 24 23 0 0 0 SMALL USER_CHARGES ethyl (2S,3S)-3-hydroxy-2-methyl-butanoate @ATOM 1 C1 3.5677 2.0652 -0.0209 C.3 1 <0> -0.1531 2 C2 2.3672 1.1168 -0.0145 C.3 1 <0> 0.0614 3 O1 1.1389 1.8910 0.0013 O.3 1 <0> -0.3607 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4611 5 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4878 6 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1172 7 H1 -1.3915 2.5607 0.9126 H 1 <0> 0.1103 8 C5 -1.4284 2.8250 -1.2251 C.3 1 <0> -0.1478 9 C6 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1174 10 H2 -2.4168 0.3088 -0.8748 H 1 <0> 0.1056 11 C7 -3.8141 1.6767 0.0293 C.3 1 <0> -0.1877 12 O3 -2.3864 0.1030 1.1807 O.3 1 <0> -0.5473 13 H3 3.5429 2.6889 0.8727 H 1 <0> 0.0667 14 H4 4.4898 1.4841 -0.0328 H 1 <0> 0.0808 15 H5 3.5259 2.6984 -0.9071 H 1 <0> 0.0668 16 H6 2.4091 0.4836 0.8717 H 1 <0> 0.0701 17 H7 2.3921 0.4932 -0.9082 H 1 <0> 0.0696 18 H8 -2.3797 3.3571 -1.2177 H 1 <0> 0.0777 19 H9 -0.6096 3.5445 -1.2251 H 1 <0> 0.0735 20 H10 -1.3664 2.2040 -2.1188 H 1 <0> 0.0637 21 H11 -3.8845 2.3074 -0.8570 H 1 <0> 0.0730 22 H12 -4.6329 0.9572 0.0292 H 1 <0> 0.0713 23 H13 -3.8761 2.2977 0.9229 H 1 <0> 0.0618 24 H14 -2.4345 0.5900 2.0148 H 1 <0> 0.3706 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 8 18 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 12 1 20 11 21 1 21 11 22 1 22 11 23 1 23 12 24 1 @MOLECULE ZINC00327584 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3481 0.0095 C.2 1 <0> -0.1904 2 C2 1.3171 1.7810 -0.0010 C.2 1 <0> -0.2031 3 C3 2.0981 0.6454 -0.0145 C.2 1 <0> -0.0309 4 O1 1.2729 -0.4230 -0.0124 O.3 1 <0> -0.1464 5 C4 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0609 6 C5 -1.2130 -0.8955 0.0088 C.3 1 <0> 0.1654 7 O2 -1.6099 -1.1701 -1.3362 O.3 1 <0> -0.5665 8 C6 3.5587 0.6052 -0.0291 C.2 1 <0> 0.5576 9 O3 4.2002 1.6487 -0.0300 O.co2 1 <0> -0.6592 10 O4 4.1417 -0.4721 -0.0404 O.co2 1 <0> -0.6683 11 H1 -0.8941 1.9770 0.0252 H 1 <0> 0.1411 12 H2 1.6642 2.8037 0.0009 H 1 <0> 0.1490 13 H3 -0.9746 -1.8308 0.5154 H 1 <0> 0.0607 14 H4 -2.0274 -0.3957 0.5332 H 1 <0> 0.0730 15 H5 -2.3878 -1.7399 -1.4082 H 1 <0> 0.3786 @BOND 1 1 5 2 2 1 2 1 3 1 11 1 4 2 3 2 5 2 12 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 15 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC02034329 22 21 0 0 0 SMALL USER_CHARGES 5-methylhexan-3-one @ATOM 1 C1 4.1689 0.6443 2.5934 C.3 1 <0> -0.1474 2 C2 3.6339 1.3819 1.3643 C.3 1 <0> -0.1690 3 C3 2.1871 1.0185 1.1506 C.2 1 <0> 0.3499 4 O1 1.6403 0.2489 1.9036 O.2 1 <0> -0.4462 5 C4 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1617 6 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0906 7 C6 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1494 8 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1548 9 H1 4.0836 -0.4311 2.4374 H 1 <0> 0.0598 10 H2 5.2153 0.9072 2.7480 H 1 <0> 0.0614 11 H3 3.5888 0.9313 3.4704 H 1 <0> 0.0602 12 H4 4.1661 1.1185 0.5597 H 1 <0> 0.0877 13 H5 3.7192 2.4573 1.5203 H 1 <0> 0.0971 14 H6 1.8652 1.3616 -0.8629 H 1 <0> 0.0884 15 H7 1.4101 2.7011 0.0927 H 1 <0> 0.0979 16 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0752 17 H9 -0.2425 1.2411 -2.1283 H 1 <0> 0.0548 18 H10 -1.7753 1.2154 -1.2238 H 1 <0> 0.0582 19 H11 -0.7675 2.6825 -1.2255 H 1 <0> 0.0557 20 H12 -1.7514 1.2020 1.2746 H 1 <0> 0.0544 21 H13 -0.2017 1.2182 2.1499 H 1 <0> 0.0683 22 H14 -0.7436 2.6691 1.2728 H 1 <0> 0.0501 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 14 1 12 5 15 1 13 6 7 1 14 6 8 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE ZINC56870826 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0877 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0638 3 C3 0.0056 -0.6841 -1.2105 C.ar 1 <0> 0.2831 4 C4 0.0252 -2.0887 -1.1989 C.ar 1 <0> -0.1609 5 C5 0.0403 -2.7369 0.0430 C.ar 1 <0> -0.0463 6 C6 0.0354 -1.9781 1.1948 C.ar 1 <0> -0.0263 7 N1 0.0218 -0.6601 1.1424 N.ar 1 <0> -0.3870 8 C7 0.0612 -4.2418 0.1193 C.3 1 <0> 0.1392 9 O1 0.0736 -4.6492 1.4889 O.3 1 <0> -0.5942 10 C8 0.0293 -2.8585 -2.4575 C.2 1 <0> 0.5220 11 O2 0.0156 -2.2742 -3.5317 O.co2 1 <0> -0.6412 12 O3 0.0465 -4.0809 -2.4266 O.co2 1 <0> -0.6988 13 O4 -0.0100 -0.0037 -2.3834 O.3 1 <0> -0.5909 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0715 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0953 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0563 17 H4 0.0469 -2.4712 2.1556 H 1 <0> 0.1767 18 H5 -0.8259 -4.6428 -0.3710 H 1 <0> 0.0798 19 H6 0.9538 -4.6186 -0.3800 H 1 <0> 0.0798 20 H7 0.0873 -5.6079 1.6140 H 1 <0> 0.3799 21 H8 0.0228 -0.1578 1.9723 H 1 <0> 0.4136 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 17 1 15 7 21 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 20 1 20 10 11 2 21 10 12 1 @MOLECULE ZINC04521725 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.0247 -4.5382 -1.3050 C.ar 1 <0> -0.0165 2 C2 -0.7819 -3.9545 -1.1525 C.ar 1 <0> -0.1460 3 C3 -0.6519 -2.5749 -1.2193 C.ar 1 <0> 0.1826 4 C4 -1.7717 -1.7846 -1.4341 C.ar 1 <0> -0.1868 5 C5 -3.0114 -2.3735 -1.5912 C.ar 1 <0> -0.0123 6 C6 -3.1384 -3.7486 -1.5241 C.ar 1 <0> -0.0804 7 N1 -4.4686 -4.3766 -1.6877 N.pl3 1 <0> 0.0331 8 O1 -4.5815 -5.5880 -1.6292 O.2 1 <0> -0.1619 9 O2 -5.4503 -3.6821 -1.8808 O.3 1 <0> -0.1625 10 O3 0.5695 -1.9983 -1.0691 O.3 1 <0> -0.2838 11 C7 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2194 12 H1 0.1097 -0.2378 -2.0481 H 1 <0> 0.0750 13 C8 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.0667 14 H2 2.5584 -0.5213 -2.1085 H 1 <0> 0.0758 15 C9 2.1472 1.4060 -1.2327 C.3 1 <0> 0.0796 16 H3 1.6629 1.7737 -2.1374 H 1 <0> 0.0818 17 C10 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0894 18 H4 1.4066 3.0425 -0.0396 H 1 <0> 0.0781 19 C11 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1118 20 H5 -0.5442 1.7861 -0.8733 H 1 <0> 0.0831 21 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3630 22 C12 -0.7330 1.9185 1.2688 C.3 1 <0> 0.0889 23 O5 -2.1052 1.5221 1.2230 O.3 1 <0> -0.5698 24 O6 2.0951 1.5241 1.1828 O.3 1 <0> -0.5284 25 O7 3.5103 1.8347 -1.2123 O.3 1 <0> -0.5444 26 O8 2.7848 -0.6100 -0.0561 O.3 1 <0> -0.5192 27 H6 -2.1265 -5.6121 -1.2526 H 1 <0> 0.1624 28 H7 0.0877 -4.5717 -0.9816 H 1 <0> 0.1570 29 H8 -1.6737 -0.7101 -1.4824 H 1 <0> 0.1513 30 H9 -3.8829 -1.7589 -1.7621 H 1 <0> 0.1578 31 H10 -0.2590 1.4855 2.1497 H 1 <0> 0.0708 32 H11 -0.6703 3.0055 1.3198 H 1 <0> 0.0670 33 H12 -2.6213 1.8020 1.9914 H 1 <0> 0.3865 34 H13 3.0126 1.8236 1.2425 H 1 <0> 0.3867 35 H14 4.0334 1.5180 -1.9615 H 1 <0> 0.3881 36 H15 2.7851 -1.5735 0.0256 H 1 <0> 0.3821 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC04521726 34 35 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(4-nitrophenoxy)-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 3.9023 -2.7662 -3.2962 C.ar 1 <0> -0.0184 2 C2 3.0726 -2.2165 -2.3382 C.ar 1 <0> -0.1509 3 C3 2.9419 -0.8387 -2.2434 C.ar 1 <0> 0.1940 4 C4 3.6411 -0.0163 -3.1149 C.ar 1 <0> -0.1855 5 C5 4.4736 -0.5708 -4.0677 C.ar 1 <0> -0.0114 6 C6 4.6022 -1.9444 -4.1601 C.ar 1 <0> -0.0874 7 N1 5.4909 -2.5359 -5.1853 N.pl3 1 <0> 0.0384 8 O1 5.6052 -3.7457 -5.2673 O.2 1 <0> -0.1712 9 O2 6.1079 -1.8128 -5.9469 O.3 1 <0> -0.1682 10 O3 2.1258 -0.2955 -1.3021 O.3 1 <0> -0.2852 11 C7 2.0401 1.1304 -1.2626 C.3 1 <0> 0.2100 12 H1 3.0439 1.5549 -1.2491 H 1 <0> 0.0676 13 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0692 14 H2 1.8408 1.2433 0.8809 H 1 <0> 0.0665 15 C9 1.1461 3.0871 0.0045 C.3 1 <0> 0.1193 16 H3 2.1347 3.5440 0.0492 H 1 <0> 0.0821 17 C10 0.4329 3.5286 -1.2772 C.3 1 <0> 0.1041 18 H4 0.3780 4.6168 -1.3071 H 1 <0> 0.0781 19 C11 1.2190 3.0225 -2.4895 C.3 1 <0> 0.0246 20 H5 2.2121 3.4717 -2.4921 H 1 <0> 0.0678 21 O4 1.3394 1.6003 -2.4176 O.3 1 <0> -0.3485 22 C12 0.4922 3.4021 -3.7539 C.2 1 <0> 0.4737 23 O5 0.0375 2.5422 -4.4707 O.co2 1 <0> -0.5998 24 O6 -0.8871 2.9817 -1.3018 O.3 1 <0> -0.5258 25 O7 0.3805 3.4920 1.1412 O.3 1 <0> -0.5315 26 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5068 27 H6 4.0041 -3.8388 -3.3705 H 1 <0> 0.1589 28 H7 2.5264 -2.8589 -1.6633 H 1 <0> 0.1553 29 H8 3.5378 1.0565 -3.0458 H 1 <0> 0.1532 30 H9 5.0211 0.0691 -4.7440 H 1 <0> 0.1566 31 H10 -1.3975 3.2212 -2.0875 H 1 <0> 0.3774 32 H11 0.7708 3.2385 1.9888 H 1 <0> 0.3707 33 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3710 34 O9 0.3500 4.6954 -4.0838 O.co2 1 <0> -0.7477 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 2 32 22 34 1 33 24 31 1 34 25 32 1 35 26 33 1 @MOLECULE ZINC00057292 31 32 0 0 0 SMALL USER_CHARGES (2R)-2-methyl-4-(9H-purin-6-ylamino)butan-1-ol @ATOM 1 C1 -3.1078 4.0594 1.3462 C.3 1 <0> -0.1476 2 C2 -2.3713 4.3496 0.0369 C.3 1 <0> -0.0887 3 H1 -2.9802 4.0171 -0.8038 H 1 <0> 0.0794 4 C3 -1.0361 3.6027 0.0265 C.3 1 <0> -0.1146 5 C4 -1.2952 2.0948 0.0196 C.3 1 <0> 0.0740 6 N1 -0.0167 1.3796 0.0096 N.pl3 1 <0> -0.5990 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.4361 8 C6 1.2192 -0.7066 -0.0193 C.ar 1 <0> -0.0722 9 C7 1.1745 -2.1108 -0.0215 C.ar 1 <0> 0.2898 10 N2 2.4805 -2.5308 -0.0362 N.pl3 1 <0> -0.5836 11 H2 2.7970 -3.4794 -0.0446 H 1 <0> 0.4396 12 C8 3.2676 -1.4179 -0.0373 C.2 1 <0> 0.2639 13 N3 2.5257 -0.3487 -0.0242 N.2 1 <0> -0.4587 14 N4 -0.0071 -2.7195 -0.0134 N.ar 1 <0> -0.5411 15 C9 -1.1220 -2.0201 0.0015 C.ar 1 <0> 0.3476 16 N5 -1.1303 -0.6994 0.0091 N.ar 1 <0> -0.5707 17 C10 -2.1155 5.8534 -0.0818 C.3 1 <0> 0.0799 18 O1 -3.3631 6.5418 -0.1893 O.3 1 <0> -0.5732 19 H3 -3.2901 2.9881 1.4308 H 1 <0> 0.0576 20 H4 -2.4990 4.3919 2.1870 H 1 <0> 0.0538 21 H5 -4.0591 4.5916 1.3536 H 1 <0> 0.0628 22 H6 -0.4639 3.8689 0.9153 H 1 <0> 0.0778 23 H7 -0.4724 3.8786 -0.8646 H 1 <0> 0.0674 24 H8 -1.8674 1.8286 -0.8692 H 1 <0> 0.0550 25 H9 -1.8589 1.8189 0.9108 H 1 <0> 0.0903 26 H10 0.5004 1.6327 -0.8080 H 1 <0> 0.3658 27 H11 4.3476 -1.4227 -0.0479 H 1 <0> 0.2295 28 H12 -2.0654 -2.5459 0.0080 H 1 <0> 0.2062 29 H13 -1.5830 6.2023 0.8029 H 1 <0> 0.0470 30 H14 -1.5140 6.0506 -0.9692 H 1 <0> 0.0454 31 H15 -3.2771 7.5018 -0.2681 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 26 1 16 7 16 ar 17 7 8 ar 18 8 13 1 19 8 9 ar 20 9 10 1 21 9 14 ar 22 10 11 1 23 10 12 1 24 12 13 2 25 12 27 1 26 14 15 ar 27 15 16 ar 28 15 28 1 29 17 18 1 30 17 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC04521727 34 35 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(4-nitrophenoxy)-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -3.6447 2.1972 4.9161 C.ar 1 <0> -0.0197 2 C2 -3.7412 2.7560 3.6564 C.ar 1 <0> -0.1528 3 C3 -3.6769 1.9452 2.5325 C.ar 1 <0> 0.1902 4 C4 -3.5212 0.5743 2.6770 C.ar 1 <0> -0.1860 5 C5 -3.4199 0.0210 3.9388 C.ar 1 <0> -0.0119 6 C6 -3.4843 0.8312 5.0574 C.ar 1 <0> -0.0873 7 N1 -3.3817 0.2351 6.4082 N.pl3 1 <0> 0.0385 8 O1 -3.4387 0.9478 7.3943 O.2 1 <0> -0.1721 9 O2 -3.2404 -0.9681 6.5338 O.3 1 <0> -0.1682 10 O3 -3.7720 2.4924 1.2922 O.3 1 <0> -0.3216 11 C7 -3.6977 1.5973 0.1807 C.3 1 <0> 0.1986 12 H1 -4.4525 0.8185 0.2899 H 1 <0> 0.1133 13 C8 -3.9471 2.3718 -1.1161 C.3 1 <0> 0.0701 14 H2 -4.9182 2.8642 -1.0653 H 1 <0> 0.0704 15 C9 -2.8481 3.4242 -1.2925 C.3 1 <0> 0.1209 16 H3 -2.8954 4.1433 -0.4748 H 1 <0> 0.0860 17 C10 -1.4837 2.7280 -1.2844 C.3 1 <0> 0.1070 18 H4 -0.6931 3.4751 -1.3540 H 1 <0> 0.0745 19 C11 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0177 20 H5 -1.3550 2.6270 0.8645 H 1 <0> 0.0689 21 O4 -2.4001 1.0004 0.1358 O.3 1 <0> -0.3332 22 C12 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4733 23 O5 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6041 24 O6 -1.3956 1.8345 -2.3961 O.3 1 <0> -0.5294 25 O7 -3.0312 4.1025 -2.5368 O.3 1 <0> -0.5376 26 O8 -3.9256 1.4686 -2.2233 O.3 1 <0> -0.4996 27 H6 -3.6944 2.8280 5.7914 H 1 <0> 0.1582 28 H7 -3.8669 3.8230 3.5466 H 1 <0> 0.1542 29 H8 -3.4750 -0.0595 1.8037 H 1 <0> 0.1612 30 H9 -3.2949 -1.0458 4.0517 H 1 <0> 0.1564 31 H10 -0.5572 1.3556 -2.4504 H 1 <0> 0.3768 32 H11 -3.8764 4.5665 -2.6112 H 1 <0> 0.3693 33 H12 -4.5968 0.7741 -2.1774 H 1 <0> 0.3672 34 O9 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7489 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 2 32 22 34 1 33 24 31 1 34 25 32 1 35 26 33 1 @MOLECULE ZINC02545116 34 35 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(4-nitrophenoxy)-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -1.3235 3.3188 0.0321 C.ar 1 <0> -0.0112 2 C2 -2.5278 3.9956 0.0358 C.ar 1 <0> -0.1852 3 C3 -3.7204 3.2868 0.0371 C.ar 1 <0> 0.1934 4 C4 -3.7002 1.8997 0.0295 C.ar 1 <0> -0.1508 5 C5 -2.4933 1.2276 0.0205 C.ar 1 <0> -0.0183 6 C6 -1.3061 1.9363 0.0188 C.ar 1 <0> -0.0871 7 N1 -0.0144 1.2138 0.0087 N.pl3 1 <0> 0.0383 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.1713 9 O2 1.0320 1.8371 0.0021 O.3 1 <0> -0.1679 10 O3 -4.9064 3.9503 0.0463 O.3 1 <0> -0.2866 11 C7 -4.8510 5.3782 0.0538 C.3 1 <0> 0.2160 12 H1 -4.1728 5.7115 0.8394 H 1 <0> 0.0718 13 C8 -6.2503 5.9420 0.3142 C.3 1 <0> 0.0630 14 H2 -6.9383 5.5753 -0.4475 H 1 <0> 0.0963 15 C9 -6.1938 7.4719 0.2609 C.3 1 <0> 0.1303 16 H3 -5.5446 7.8406 1.0551 H 1 <0> 0.0766 17 C10 -5.6366 7.9042 -1.0988 C.3 1 <0> 0.1007 18 H4 -5.5411 8.9897 -1.1248 H 1 <0> 0.0900 19 C11 -4.2610 7.2646 -1.3045 C.3 1 <0> 0.0221 20 H5 -3.5750 7.6227 -0.5369 H 1 <0> 0.0740 21 O4 -4.3794 5.8434 -1.2123 O.3 1 <0> -0.3540 22 C12 -3.7316 7.6378 -2.6653 C.2 1 <0> 0.4729 23 O5 -3.5659 6.7840 -3.5040 O.co2 1 <0> -0.5988 24 O6 -6.5227 7.4778 -2.1356 O.3 1 <0> -0.5489 25 O7 -7.5086 8.0050 0.4321 O.3 1 <0> -0.5397 26 O8 -6.7005 5.5254 1.6048 O.3 1 <0> -0.5611 27 H6 -0.3948 3.8701 0.0351 H 1 <0> 0.1567 28 H7 -2.5409 5.0755 0.0414 H 1 <0> 0.1530 29 H8 -4.6273 1.3457 0.0301 H 1 <0> 0.1554 30 H9 -2.4771 0.1478 0.0146 H 1 <0> 0.1590 31 H10 -6.2314 7.7185 -3.0257 H 1 <0> 0.3883 32 H11 -7.9244 7.7645 1.2713 H 1 <0> 0.3803 33 H12 -6.7557 4.5659 1.7113 H 1 <0> 0.3877 34 O9 -3.4443 8.9187 -2.9454 O.co2 1 <0> -0.7445 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 2 32 22 34 1 33 24 31 1 34 25 32 1 35 26 33 1 @MOLECULE ZINC04521728 34 35 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(4-nitrophenoxy)-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.2852 -5.8543 -1.1134 C.ar 1 <0> -0.0194 2 C2 2.1481 -4.4819 -1.0359 C.ar 1 <0> -0.1524 3 C3 1.4972 -3.9111 0.0482 C.ar 1 <0> 0.1891 4 C4 0.9903 -4.7203 1.0546 C.ar 1 <0> -0.1882 5 C5 1.1253 -6.0925 0.9698 C.ar 1 <0> -0.0119 6 C6 1.7744 -6.6589 -0.1116 C.ar 1 <0> -0.0884 7 N1 1.9231 -8.1290 -0.1969 N.pl3 1 <0> 0.0389 8 O1 2.4950 -8.6291 -1.1489 O.2 1 <0> -0.1725 9 O2 1.4736 -8.8388 0.6850 O.3 1 <0> -0.1692 10 O3 1.3615 -2.5612 0.1270 O.3 1 <0> -0.3110 11 C7 0.6802 -2.0433 1.2714 C.3 1 <0> 0.2028 12 H1 1.1617 -2.4100 2.1779 H 1 <0> 0.1141 13 C8 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0661 14 H2 0.2488 -0.1186 2.1413 H 1 <0> 0.1065 15 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1277 16 H3 0.5148 -0.3569 -0.8928 H 1 <0> 0.0803 17 C10 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.1039 18 H4 -1.9452 -0.2240 -0.8980 H 1 <0> 0.0858 19 C11 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.0152 20 H5 -0.9110 -2.4603 -0.8046 H 1 <0> 0.0745 21 O4 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3389 22 C12 -2.8129 -2.5935 0.1543 C.2 1 <0> 0.4727 23 O5 -3.1916 -3.1743 1.1438 O.co2 1 <0> -0.6030 24 O6 -2.1269 -0.0179 1.1503 O.3 1 <0> -0.5521 25 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5458 26 O8 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5548 27 H6 2.7920 -6.2991 -1.9569 H 1 <0> 0.1578 28 H7 2.5469 -3.8538 -1.8188 H 1 <0> 0.1541 29 H8 0.4868 -4.2780 1.9016 H 1 <0> 0.1605 30 H9 0.7269 -6.7231 1.7509 H 1 <0> 0.1559 31 H10 -3.0446 -0.3144 1.2207 H 1 <0> 0.3875 32 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3787 33 H12 2.6187 -0.3707 1.9724 H 1 <0> 0.3816 34 O9 -3.6477 -2.4189 -0.8822 O.co2 1 <0> -0.7460 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 2 32 22 34 1 33 24 31 1 34 25 32 1 35 26 33 1 @MOLECULE ZINC02242761 13 12 0 0 0 SMALL USER_CHARGES 2-amino-3,3,3-trifluoro-propanoic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0690 2 H1 -1.2654 2.8077 -0.6373 H 1 <0> 0.1816 3 C2 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4566 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5867 5 C3 -1.6456 2.3996 1.4435 C.3 1 <0> 0.4603 6 F1 -0.6313 3.2512 1.8945 F 1 <0> -0.1370 7 F2 -2.8665 3.0826 1.4530 F 1 <0> -0.1798 8 F3 -1.7278 1.2855 2.2857 F 1 <0> -0.1658 9 H2 -2.2422 0.7792 -1.4158 H 1 <0> 0.4505 10 H3 -2.4739 0.2325 0.1376 H 1 <0> 0.4438 11 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6662 12 N1 -2.4144 1.0609 -0.4522 N.4 1 <0> -0.6202 13 H4 -3.3051 1.5697 -0.4059 H 1 <0> 0.4320 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 12 1 5 3 4 2 6 3 11 1 7 5 6 1 8 5 7 1 9 5 8 1 10 9 12 1 11 10 12 1 12 12 13 1 @MOLECULE ZINC03860523 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1352 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5157 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5170 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.8488 5 I1 2.0099 2.2511 -0.0050 I 1 <0> -0.0775 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1253 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1253 8 H3 -2.0023 -0.2203 0.0200 H 1 <0> 0.4039 9 H4 -1.1427 -1.6637 0.0040 H 1 <0> 0.4082 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 am 7 4 8 1 8 4 9 1 @MOLECULE ZINC08860530 68 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1245 1.2913 1.2265 C.3 1 <0> -0.1536 2 C2 0.1194 -0.2123 0.9436 C.3 1 <0> -0.1266 3 C3 -1.3223 -0.7245 0.9342 C.3 1 <0> -0.1207 4 C4 -1.3274 -2.2282 0.6513 C.3 1 <0> -0.1217 5 C5 -2.7691 -2.7404 0.6419 C.3 1 <0> -0.1198 6 C6 -2.7742 -4.2440 0.3590 C.3 1 <0> -0.1214 7 C7 -4.2159 -4.7563 0.3496 C.3 1 <0> -0.1128 8 C8 -4.2210 -6.2599 0.0667 C.3 1 <0> -0.1021 9 C9 -5.6410 -6.7645 0.0574 C.2 1 <0> -0.1641 10 C10 -6.0832 -7.4576 -0.9625 C.2 1 <0> -0.1555 11 C11 -5.1311 -7.8959 -2.0452 C.3 1 <0> -0.1024 12 C12 -5.2475 -9.4083 -2.2451 C.3 1 <0> -0.1141 13 C13 -4.2809 -9.8534 -3.3444 C.3 1 <0> -0.1198 14 C14 -4.3973 -11.3658 -3.5443 C.3 1 <0> -0.1203 15 C15 -3.4307 -11.8109 -4.6435 C.3 1 <0> -0.1192 16 C16 -3.5471 -13.3233 -4.8434 C.3 1 <0> -0.1095 17 C17 -2.5805 -13.7684 -5.9427 C.3 1 <0> -0.1132 18 C18 -2.6952 -15.2580 -6.1396 C.2 1 <0> 0.4527 19 O1 -3.4705 -15.8981 -5.4695 O.2 1 <0> -0.5141 20 O2 -1.9360 -15.8739 -7.0594 O.3 1 <0> -0.3395 21 C19 -2.0967 -17.2876 -7.1923 C.3 1 <0> 0.0353 22 C20 -1.1557 -17.8078 -8.2809 C.3 1 <0> 0.1064 23 C21 -1.4156 -19.2980 -8.5102 C.3 1 <0> 0.1067 24 O3 -0.6204 -19.7572 -9.6051 O.3 1 <0> -0.7463 25 P1 -0.6413 -21.2805 -10.1259 P.3 1 <0> 2.1259 26 O4 -0.3216 -22.2446 -8.9331 O.2 1 <0> -1.1875 27 O5 -2.0588 -21.6157 -10.7028 O.3 1 <0> -1.1866 28 O6 0.4360 -21.4635 -11.2485 O.3 1 <0> -1.1648 29 O7 0.1995 -17.6184 -7.8693 O.3 1 <0> -0.5454 30 H1 1.1516 1.6563 1.2332 H 1 <0> 0.0528 31 H2 -0.4399 1.8089 0.4508 H 1 <0> 0.0530 32 H3 -0.3345 1.4800 2.1969 H 1 <0> 0.0526 33 H4 0.5784 -0.4010 -0.0269 H 1 <0> 0.0609 34 H5 0.6838 -0.7299 1.7192 H 1 <0> 0.0604 35 H6 -1.7813 -0.5358 1.9046 H 1 <0> 0.0598 36 H7 -1.8867 -0.2070 0.1585 H 1 <0> 0.0603 37 H8 -0.8684 -2.4169 -0.3192 H 1 <0> 0.0614 38 H9 -0.7630 -2.7457 1.4270 H 1 <0> 0.0608 39 H10 -3.2281 -2.5517 1.6123 H 1 <0> 0.0597 40 H11 -3.3335 -2.2229 -0.1338 H 1 <0> 0.0603 41 H12 -2.3152 -4.4327 -0.6115 H 1 <0> 0.0619 42 H13 -2.2098 -4.7616 1.1347 H 1 <0> 0.0612 43 H14 -4.6749 -4.5676 1.3201 H 1 <0> 0.0598 44 H15 -4.7803 -4.2387 -0.4261 H 1 <0> 0.0610 45 H16 -3.7620 -6.4486 -0.9038 H 1 <0> 0.0770 46 H17 -3.6566 -6.7775 0.8424 H 1 <0> 0.0676 47 H18 -6.2941 -6.5546 0.8916 H 1 <0> 0.1058 48 H19 -7.1301 -7.7148 -1.0273 H 1 <0> 0.1070 49 H20 -5.3798 -7.3862 -2.9760 H 1 <0> 0.0680 50 H21 -4.1107 -7.6453 -1.7551 H 1 <0> 0.0757 51 H22 -4.9988 -9.9181 -1.3143 H 1 <0> 0.0617 52 H23 -6.2679 -9.6590 -2.5352 H 1 <0> 0.0615 53 H24 -4.5296 -9.3437 -4.2752 H 1 <0> 0.0614 54 H25 -3.2605 -9.6028 -3.0543 H 1 <0> 0.0610 55 H26 -4.1486 -11.8756 -2.6135 H 1 <0> 0.0624 56 H27 -5.4177 -11.6165 -3.8344 H 1 <0> 0.0625 57 H28 -3.6794 -11.3012 -5.5743 H 1 <0> 0.0641 58 H29 -2.4103 -11.5602 -4.3534 H 1 <0> 0.0639 59 H30 -3.2984 -13.8330 -3.9126 H 1 <0> 0.0711 60 H31 -4.5675 -13.5740 -5.1335 H 1 <0> 0.0714 61 H32 -2.8292 -13.2586 -6.8735 H 1 <0> 0.1041 62 H33 -1.5601 -13.5177 -5.6526 H 1 <0> 0.1042 63 H34 -1.8587 -17.7710 -6.2448 H 1 <0> 0.0729 64 H35 -3.1278 -17.5119 -7.4657 H 1 <0> 0.0803 65 H36 -1.3340 -17.2611 -9.2069 H 1 <0> 0.1111 66 H37 -1.1526 -19.8553 -7.6112 H 1 <0> 0.0421 67 H38 -2.4705 -19.4520 -8.7376 H 1 <0> 0.0436 68 H39 0.4296 -18.0776 -7.0499 H 1 <0> 0.3677 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 41 1 19 6 42 1 20 7 8 1 21 7 43 1 22 7 44 1 23 8 9 1 24 8 45 1 25 8 46 1 26 9 10 2 27 9 47 1 28 10 11 1 29 10 48 1 30 11 12 1 31 11 49 1 32 11 50 1 33 12 13 1 34 12 51 1 35 12 52 1 36 13 14 1 37 13 53 1 38 13 54 1 39 14 15 1 40 14 55 1 41 14 56 1 42 15 16 1 43 15 57 1 44 15 58 1 45 16 17 1 46 16 59 1 47 16 60 1 48 17 18 1 49 17 61 1 50 17 62 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 63 1 56 21 64 1 57 22 23 1 58 22 29 1 59 22 65 1 60 23 24 1 61 23 66 1 62 23 67 1 63 24 25 1 64 25 26 2 65 25 27 1 66 25 28 1 67 29 68 1 @MOLECULE ZINC17950622 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 11.0876 4.7226 0.1413 C.ar 1 <0> -0.0857 2 C2 10.0164 4.5238 0.9929 C.ar 1 <0> -0.1074 3 C3 9.1724 3.4472 0.8037 C.ar 1 <0> -0.0990 4 C4 9.4005 2.5635 -0.2435 C.ar 1 <0> 0.1015 5 C5 10.4774 2.7662 -1.0971 C.ar 1 <0> -0.1016 6 C6 11.3176 3.8448 -0.9022 C.ar 1 <0> -0.1070 7 N1 8.5491 1.4733 -0.4374 N.pl3 1 <0> -0.5838 8 N2 7.6228 1.4862 -1.4884 N.pl3 1 <0> -0.3589 9 C7 6.7809 0.4474 -1.6574 C.2 1 <0> 0.3363 10 S1 5.6557 0.4586 -2.9476 S.2 1 <0> -0.3293 11 N3 6.8253 -0.6104 -0.8026 N.pl3 1 <0> -0.2801 12 N4 5.9637 -0.7041 0.1528 N.2 1 <0> 0.0666 13 C8 4.7759 -0.0443 0.0655 C.ar 1 <0> -0.0622 14 C9 4.7532 1.3401 -0.1431 C.ar 1 <0> -0.0405 15 C10 3.5464 2.0001 -0.2307 C.ar 1 <0> -0.1174 16 C11 2.3588 1.2982 -0.1126 C.ar 1 <0> 0.0136 17 C12 2.3722 -0.0707 0.0942 C.ar 1 <0> -0.1236 18 C13 3.5701 -0.7473 0.1780 C.ar 1 <0> 0.0391 19 H1 11.7435 5.5679 0.2887 H 1 <0> 0.1384 20 H2 9.8398 5.2111 1.8071 H 1 <0> 0.1387 21 H3 8.3362 3.2923 1.4694 H 1 <0> 0.1283 22 H4 10.6578 2.0808 -1.9121 H 1 <0> 0.1311 23 H5 12.1549 4.0032 -1.5657 H 1 <0> 0.1389 24 H6 8.5992 0.7073 0.1556 H 1 <0> 0.4296 25 H7 7.5874 2.2427 -2.0944 H 1 <0> 0.4643 26 H8 5.6787 1.8891 -0.2347 H 1 <0> 0.1353 27 H9 3.5271 3.0679 -0.3916 H 1 <0> 0.1582 28 H10 1.4167 1.8216 -0.1819 H 1 <0> 0.1611 29 H11 1.4413 -0.6105 0.1859 H 1 <0> 0.1685 30 H12 3.5788 -1.8158 0.3345 H 1 <0> 0.1671 31 H13 7.5049 -1.2939 -0.9117 H 1 <0> 0.4799 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 12 2 20 11 31 1 21 12 13 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 26 1 26 15 16 ar 27 15 27 1 28 16 17 ar 29 16 28 1 30 17 18 ar 31 17 29 1 32 18 30 1 @MOLECULE ZINC04521730 32 33 0 0 0 SMALL USER_CHARGES 2-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.4637 4.0858 0.0010 C.ar 1 <0> -0.0147 2 C2 1.2402 3.4444 0.0087 C.ar 1 <0> -0.1449 3 C3 1.1850 2.0582 0.0018 C.ar 1 <0> 0.1843 4 C4 2.3594 1.3196 -0.0076 C.ar 1 <0> -0.1933 5 C5 3.5803 1.9659 -0.0206 C.ar 1 <0> -0.0137 6 C6 3.6326 3.3475 -0.0137 C.ar 1 <0> -0.0806 7 N1 4.9420 4.0373 -0.0225 N.pl3 1 <0> 0.0326 8 O1 4.9893 5.2544 -0.0168 O.2 1 <0> -0.1599 9 O2 5.9724 3.3879 -0.0354 O.3 1 <0> -0.1631 10 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.2815 11 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2209 12 H1 0.6596 -0.3543 -0.7936 H 1 <0> 0.0778 13 C8 -1.4148 -0.5326 -0.2365 C.3 1 <0> 0.1037 14 H2 -1.7653 -0.2062 -1.2157 H 1 <0> 0.0805 15 C9 -1.3960 -2.0633 -0.1836 C.3 1 <0> 0.1197 16 H3 -0.7686 -2.4483 -0.9875 H 1 <0> 0.0858 17 C10 -0.8289 -2.5096 1.1675 C.3 1 <0> 0.0382 18 H4 -0.7603 -3.5972 1.1924 H 1 <0> 0.0723 19 C11 0.5654 -1.9048 1.3518 C.3 1 <0> 0.0366 20 O4 0.4813 -0.4811 1.2609 O.3 1 <0> -0.3772 21 O5 -1.6868 -2.0610 2.2186 O.3 1 <0> -0.5188 22 O6 -2.7265 -2.5631 -0.3322 O.3 1 <0> -0.5352 23 O7 -2.2886 -0.0304 0.7766 O.3 1 <0> -0.5111 24 H5 2.5071 5.1650 0.0067 H 1 <0> 0.1633 25 H6 0.3274 4.0215 0.0205 H 1 <0> 0.1586 26 H7 2.3191 0.2404 -0.0088 H 1 <0> 0.1499 27 H8 4.4948 1.3914 -0.0317 H 1 <0> 0.1578 28 H9 1.2302 -2.2800 0.5738 H 1 <0> 0.0660 29 H10 0.9566 -2.1841 2.3301 H 1 <0> 0.1136 30 H11 -1.3849 -2.3056 3.1041 H 1 <0> 0.3723 31 H12 -2.7901 -3.5275 -0.3013 H 1 <0> 0.3828 32 H13 -2.3454 0.9345 0.8041 H 1 <0> 0.3771 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 20 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 21 1 28 19 20 1 29 19 28 1 30 19 29 1 31 21 30 1 32 22 31 1 33 23 32 1 @MOLECULE ZINC08860497 105 104 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5818 0.2737 2.2645 C.3 1 <0> -0.1543 2 C2 0.5762 -1.2441 2.0717 C.3 1 <0> -0.1262 3 C3 1.2481 -1.5918 0.7418 C.3 1 <0> -0.1212 4 C4 1.2425 -3.1096 0.5491 C.3 1 <0> -0.1212 5 C5 1.9144 -3.4572 -0.7808 C.3 1 <0> -0.1206 6 C6 1.9088 -4.9750 -0.9736 C.3 1 <0> -0.1207 7 C7 2.5807 -5.3227 -2.3035 C.3 1 <0> -0.1204 8 C8 2.5752 -6.8405 -2.4962 C.3 1 <0> -0.1208 9 C9 3.2470 -7.1882 -3.8261 C.3 1 <0> -0.1203 10 C10 3.2415 -8.7059 -4.0189 C.3 1 <0> -0.1210 11 C11 3.9134 -9.0536 -5.3488 C.3 1 <0> -0.1199 12 C12 3.9078 -10.5714 -5.5415 C.3 1 <0> -0.1203 13 C13 4.5797 -10.9191 -6.8714 C.3 1 <0> -0.1202 14 C14 4.5741 -12.4369 -7.0642 C.3 1 <0> -0.1042 15 C15 5.2460 -12.7845 -8.3941 C.3 1 <0> -0.1407 16 C16 5.2405 -14.2795 -8.5839 C.2 1 <0> 0.5144 17 O1 4.7478 -14.9963 -7.7388 O.2 1 <0> -0.5404 18 N1 5.7832 -14.8200 -9.6929 N.am 1 <0> -0.7167 19 C17 5.7779 -16.2733 -9.8775 C.3 1 <0> 0.1236 20 H1 5.9046 -16.7626 -8.9118 H 1 <0> 0.1012 21 C18 4.4467 -16.7039 -10.4967 C.3 1 <0> 0.0667 22 O2 4.3272 -16.1440 -11.8060 O.3 1 <0> -0.5689 23 C19 6.9257 -16.6736 -10.8066 C.3 1 <0> 0.1385 24 H2 6.8073 -16.1723 -11.7672 H 1 <0> 0.1188 25 C20 8.2383 -16.2682 -10.1869 C.2 1 <0> -0.2066 26 C21 9.1811 -17.1599 -10.0078 C.2 1 <0> -0.1356 27 C22 10.4936 -16.7545 -9.3882 C.3 1 <0> -0.0936 28 C23 10.7774 -17.6374 -8.1712 C.3 1 <0> -0.1150 29 C24 12.1099 -17.2258 -7.5421 C.3 1 <0> -0.1205 30 C25 12.3936 -18.1087 -6.3252 C.3 1 <0> -0.1205 31 C26 13.7262 -17.6972 -5.6961 C.3 1 <0> -0.1204 32 C27 14.0099 -18.5800 -4.4791 C.3 1 <0> -0.1207 33 C28 15.3425 -18.1685 -3.8500 C.3 1 <0> -0.1205 34 C29 15.6262 -19.0514 -2.6331 C.3 1 <0> -0.1206 35 C30 16.9588 -18.6398 -2.0040 C.3 1 <0> -0.1206 36 C31 17.2425 -19.5227 -0.7870 C.3 1 <0> -0.1212 37 C32 18.5751 -19.1111 -0.1579 C.3 1 <0> -0.1213 38 C33 18.8588 -19.9940 1.0590 C.3 1 <0> -0.1262 39 C34 20.1914 -19.5825 1.6881 C.3 1 <0> -0.1543 40 O3 6.9084 -18.0890 -11.0025 O.3 1 <0> -0.5463 41 H3 1.6100 0.6353 2.2714 H 1 <0> 0.0533 42 H4 0.0361 0.7457 1.4474 H 1 <0> 0.0533 43 H5 0.1031 0.5214 3.2119 H 1 <0> 0.0535 44 H6 1.1218 -1.7161 2.8888 H 1 <0> 0.0602 45 H7 -0.4521 -1.6057 2.0648 H 1 <0> 0.0603 46 H8 0.7025 -1.1197 -0.0752 H 1 <0> 0.0605 47 H9 2.2763 -1.2302 0.7488 H 1 <0> 0.0605 48 H10 1.7881 -3.5816 1.3661 H 1 <0> 0.0605 49 H11 0.2143 -3.4712 0.5421 H 1 <0> 0.0605 50 H12 1.3688 -2.9852 -1.5979 H 1 <0> 0.0604 51 H13 2.9427 -3.0956 -0.7739 H 1 <0> 0.0603 52 H14 2.4545 -5.4471 -0.1565 H 1 <0> 0.0604 53 H15 0.8806 -5.3366 -0.9805 H 1 <0> 0.0604 54 H16 2.0351 -4.8507 -3.1205 H 1 <0> 0.0603 55 H17 3.6090 -4.9611 -2.2965 H 1 <0> 0.0602 56 H18 3.1208 -7.3125 -1.6792 H 1 <0> 0.0604 57 H19 1.5469 -7.2021 -2.5032 H 1 <0> 0.0604 58 H20 2.7014 -6.7161 -4.6432 H 1 <0> 0.0602 59 H21 4.2753 -6.8266 -3.8192 H 1 <0> 0.0602 60 H22 3.7871 -9.1780 -3.2018 H 1 <0> 0.0606 61 H23 2.2132 -9.0675 -4.0258 H 1 <0> 0.0606 62 H24 3.3677 -8.5816 -6.1658 H 1 <0> 0.0605 63 H25 4.9416 -8.6920 -5.3418 H 1 <0> 0.0604 64 H26 4.4534 -11.0434 -4.7245 H 1 <0> 0.0619 65 H27 2.8796 -10.9330 -5.5485 H 1 <0> 0.0619 66 H28 4.0341 -10.4471 -7.6885 H 1 <0> 0.0621 67 H29 5.6079 -10.5575 -6.8645 H 1 <0> 0.0619 68 H30 5.1197 -12.9089 -6.2471 H 1 <0> 0.0692 69 H31 3.5459 -12.7985 -7.0711 H 1 <0> 0.0690 70 H32 4.7004 -12.3125 -9.2111 H 1 <0> 0.0942 71 H33 6.2743 -12.4229 -8.3871 H 1 <0> 0.0934 72 H34 6.1774 -14.2467 -10.3689 H 1 <0> 0.4041 73 H35 4.4112 -17.7913 -10.5619 H 1 <0> 0.0597 74 H36 3.6250 -16.3501 -9.8739 H 1 <0> 0.0514 75 H37 3.5052 -16.3760 -12.2595 H 1 <0> 0.3818 76 H38 8.4016 -15.2426 -9.8906 H 1 <0> 0.1146 77 H39 9.0178 -18.1855 -10.3042 H 1 <0> 0.1182 78 H40 11.2932 -16.8754 -10.1191 H 1 <0> 0.0733 79 H41 10.4413 -15.7115 -9.0761 H 1 <0> 0.0644 80 H42 9.9778 -17.5165 -7.4403 H 1 <0> 0.0614 81 H43 10.8297 -18.6804 -8.4833 H 1 <0> 0.0634 82 H44 12.9095 -17.3467 -8.2730 H 1 <0> 0.0617 83 H45 12.0576 -16.1828 -7.2300 H 1 <0> 0.0606 84 H46 11.5941 -17.9878 -5.5943 H 1 <0> 0.0606 85 H47 12.4460 -19.1518 -6.6373 H 1 <0> 0.0610 86 H48 14.5258 -17.8180 -6.4270 H 1 <0> 0.0606 87 H49 13.6739 -16.6541 -5.3840 H 1 <0> 0.0602 88 H50 13.2104 -18.4592 -3.7482 H 1 <0> 0.0604 89 H51 14.0622 -19.6231 -4.7912 H 1 <0> 0.0605 90 H52 16.1420 -18.2894 -4.5809 H 1 <0> 0.0604 91 H53 15.2902 -17.1254 -3.5379 H 1 <0> 0.0603 92 H54 14.8267 -18.9305 -1.9022 H 1 <0> 0.0604 93 H55 15.6785 -20.0944 -2.9452 H 1 <0> 0.0604 94 H56 17.7583 -18.7607 -2.7349 H 1 <0> 0.0604 95 H57 16.9065 -17.5968 -1.6919 H 1 <0> 0.0603 96 H58 16.4429 -19.4018 -0.0561 H 1 <0> 0.0605 97 H59 17.2948 -20.5657 -1.0992 H 1 <0> 0.0605 98 H60 19.3746 -19.2320 -0.8888 H 1 <0> 0.0605 99 H61 18.5228 -18.0681 0.1542 H 1 <0> 0.0605 100 H62 18.0592 -19.8731 1.7899 H 1 <0> 0.0603 101 H63 18.9111 -21.0371 0.7469 H 1 <0> 0.0603 102 H64 20.9909 -19.7033 0.9572 H 1 <0> 0.0533 103 H65 20.1390 -18.5394 2.0002 H 1 <0> 0.0533 104 H66 20.3935 -20.2114 2.5551 H 1 <0> 0.0535 105 H67 6.9176 -18.5998 -10.1815 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 1 12 4 48 1 13 4 49 1 14 5 6 1 15 5 50 1 16 5 51 1 17 6 7 1 18 6 52 1 19 6 53 1 20 7 8 1 21 7 54 1 22 7 55 1 23 8 9 1 24 8 56 1 25 8 57 1 26 9 10 1 27 9 58 1 28 9 59 1 29 10 11 1 30 10 60 1 31 10 61 1 32 11 12 1 33 11 62 1 34 11 63 1 35 12 13 1 36 12 64 1 37 12 65 1 38 13 14 1 39 13 66 1 40 13 67 1 41 14 15 1 42 14 68 1 43 14 69 1 44 15 16 1 45 15 70 1 46 15 71 1 47 16 17 2 48 16 18 am 49 18 19 1 50 18 72 1 51 19 20 1 52 19 21 1 53 19 23 1 54 21 22 1 55 21 73 1 56 21 74 1 57 22 75 1 58 23 24 1 59 23 25 1 60 23 40 1 61 25 26 2 62 25 76 1 63 26 27 1 64 26 77 1 65 27 28 1 66 27 78 1 67 27 79 1 68 28 29 1 69 28 80 1 70 28 81 1 71 29 30 1 72 29 82 1 73 29 83 1 74 30 31 1 75 30 84 1 76 30 85 1 77 31 32 1 78 31 86 1 79 31 87 1 80 32 33 1 81 32 88 1 82 32 89 1 83 33 34 1 84 33 90 1 85 33 91 1 86 34 35 1 87 34 92 1 88 34 93 1 89 35 36 1 90 35 94 1 91 35 95 1 92 36 37 1 93 36 96 1 94 36 97 1 95 37 38 1 96 37 98 1 97 37 99 1 98 38 39 1 99 38 100 1 100 38 101 1 101 39 102 1 102 39 103 1 103 39 104 1 104 40 105 1 @MOLECULE ZINC04521731 32 33 0 0 0 SMALL USER_CHARGES 2-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.3761 6.8122 3.8054 C.ar 1 <0> -0.0160 2 C2 -2.2998 5.4440 3.6308 C.ar 1 <0> -0.1462 3 C3 -1.6157 4.9218 2.5427 C.ar 1 <0> 0.1838 4 C4 -1.0053 5.7755 1.6354 C.ar 1 <0> -0.1891 5 C5 -1.0890 7.1432 1.8116 C.ar 1 <0> -0.0146 6 C6 -1.7714 7.6611 2.8969 C.ar 1 <0> -0.0804 7 N1 -1.8542 9.1266 3.0866 N.pl3 1 <0> 0.0328 8 O1 -2.4548 9.5839 4.0425 O.2 1 <0> -0.1608 9 O2 -1.3219 9.8753 2.2869 O.3 1 <0> -0.1629 10 O3 -1.5389 3.5762 2.3690 O.3 1 <0> -0.2887 11 C7 -0.8185 3.1096 1.2264 C.3 1 <0> 0.2203 12 H1 0.1872 3.5301 1.2342 H 1 <0> 0.0930 13 C8 -0.7333 1.5816 1.2655 C.3 1 <0> 0.1069 14 H2 -1.7381 1.1606 1.2994 H 1 <0> 0.0925 15 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1203 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0873 17 C10 -0.7571 1.5950 -1.2301 C.3 1 <0> 0.0387 18 H4 -1.7628 1.1751 -1.2488 H 1 <0> 0.0816 19 C11 -0.8432 3.1225 -1.1717 C.3 1 <0> 0.0402 20 O4 -1.4965 3.5173 0.0364 O.3 1 <0> -0.3885 21 O5 -0.0513 1.1994 -2.4080 O.3 1 <0> -0.5539 22 O6 1.3273 1.5821 -0.0021 O.3 1 <0> -0.5497 23 O7 -0.0051 1.1734 2.4254 O.3 1 <0> -0.5374 24 H5 -2.9083 7.2192 4.6525 H 1 <0> 0.1628 25 H6 -2.7727 4.7814 4.3406 H 1 <0> 0.1578 26 H7 -0.4687 5.3714 0.7897 H 1 <0> 0.1521 27 H8 -0.6171 7.8083 1.1035 H 1 <0> 0.1576 28 H9 -1.4106 3.4876 -2.0278 H 1 <0> 0.1112 29 H10 0.1620 3.5433 -1.1956 H 1 <0> 0.0754 30 H11 -0.4672 1.4888 -3.2316 H 1 <0> 0.3924 31 H12 1.8422 1.3086 -0.7736 H 1 <0> 0.3914 32 H13 -0.4052 1.4539 3.2598 H 1 <0> 0.3903 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 20 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 21 1 28 19 20 1 29 19 28 1 30 19 29 1 31 21 30 1 32 22 31 1 33 23 32 1 @MOLECULE ZINC02517068 32 33 0 0 0 SMALL USER_CHARGES 2-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.1677 -2.0964 0.0015 C.ar 1 <0> -0.0147 2 C2 -1.1891 -0.7152 0.0096 C.ar 1 <0> -0.1447 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1833 4 C4 1.2120 -0.6824 -0.0190 C.ar 1 <0> -0.1928 5 C5 1.2281 -2.0638 -0.0217 C.ar 1 <0> -0.0136 6 C6 0.0396 -2.7702 -0.0142 C.ar 1 <0> -0.0802 7 N1 0.0596 -4.2501 -0.0223 N.pl3 1 <0> 0.0326 8 O1 -0.9868 -4.8734 -0.0153 O.2 1 <0> -0.1597 9 O2 1.1226 -4.8447 -0.0361 O.3 1 <0> -0.1630 10 O3 -0.0164 1.3548 0.0095 O.3 1 <0> -0.2825 11 C7 1.2479 2.0208 0.0010 C.3 1 <0> 0.2247 12 H1 1.8850 1.6013 0.7796 H 1 <0> 0.0813 13 C8 1.0396 3.5149 0.2616 C.3 1 <0> 0.1016 14 H2 0.3699 3.9265 -0.4934 H 1 <0> 0.0952 15 C9 2.3919 4.2309 0.1913 C.3 1 <0> 0.1253 16 H3 3.0453 3.8543 0.9783 H 1 <0> 0.0818 17 C10 3.0289 3.9625 -1.1757 C.3 1 <0> 0.0362 18 H4 4.0158 4.4235 -1.2145 H 1 <0> 0.0841 19 C11 3.1603 2.4511 -1.3808 C.3 1 <0> 0.0346 20 O4 1.8716 1.8432 -1.2724 O.3 1 <0> -0.3818 21 O5 2.2034 4.5140 -2.2036 O.3 1 <0> -0.5417 22 O6 2.1982 5.6363 0.3627 O.3 1 <0> -0.5362 23 O7 0.4677 3.6983 1.5583 O.3 1 <0> -0.5447 24 H5 -2.0947 -2.6505 0.0077 H 1 <0> 0.1635 25 H6 -2.1324 -0.1893 0.0221 H 1 <0> 0.1588 26 H7 2.1407 -0.1311 -0.0291 H 1 <0> 0.1498 27 H8 2.1699 -2.5924 -0.0336 H 1 <0> 0.1580 28 H9 3.5736 2.2531 -2.3698 H 1 <0> 0.1176 29 H10 3.8227 2.0374 -0.6205 H 1 <0> 0.0716 30 H11 2.5469 4.3807 -3.0977 H 1 <0> 0.3832 31 H12 3.0150 6.1529 0.3292 H 1 <0> 0.3839 32 H13 -0.3897 3.2666 1.6746 H 1 <0> 0.3887 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 20 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 21 1 28 19 20 1 29 19 28 1 30 19 29 1 31 21 30 1 32 22 31 1 33 23 32 1 @MOLECULE ZINC01845692 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0173 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2941 3 C2 0.6054 -0.6067 -1.0550 C.ar 1 <0> 0.1650 4 C3 1.1691 0.1653 -2.0556 C.ar 1 <0> -0.2215 5 C4 1.7866 -0.4446 -3.1375 C.ar 1 <0> 0.1834 6 C5 1.8351 -1.8491 -3.2085 C.ar 1 <0> -0.1837 7 C6 2.4900 -2.4794 -4.3564 C.2 1 <0> 0.0101 8 C7 3.0268 -1.6751 -5.3109 C.2 1 <0> -0.2528 9 C8 2.9420 -0.2744 -5.1761 C.2 1 <0> 0.5083 10 O2 3.4269 0.4353 -6.0392 O.2 1 <0> -0.4602 11 O3 2.3401 0.2972 -4.1217 O.3 1 <0> -0.2707 12 C9 1.2626 -2.6232 -2.1922 C.ar 1 <0> -0.0415 13 C10 0.6573 -2.0020 -1.1210 C.ar 1 <0> 0.0588 14 O4 0.1037 -2.7489 -0.1280 O.3 1 <0> -0.4789 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0635 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0631 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1095 18 H4 1.1279 1.2428 -1.9942 H 1 <0> 0.1547 19 H5 2.5453 -3.5546 -4.4419 H 1 <0> 0.1563 20 H6 3.5173 -2.1077 -6.1704 H 1 <0> 0.1663 21 H7 1.2990 -3.7013 -2.2450 H 1 <0> 0.1558 22 H8 -0.8253 -2.9729 -0.2756 H 1 <0> 0.3914 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 6 12 ar 14 7 8 2 15 7 19 1 16 8 9 1 17 8 20 1 18 9 10 2 19 9 11 1 20 12 13 ar 21 12 21 1 22 13 14 1 23 14 22 1 @MOLECULE ZINC02545106 32 33 0 0 0 SMALL USER_CHARGES 2-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.7895 -2.7992 3.3487 C.ar 1 <0> -0.0160 2 C2 3.0260 -2.2384 2.3432 C.ar 1 <0> -0.1462 3 C3 2.8988 -0.8596 2.2574 C.ar 1 <0> 0.1841 4 C4 3.5433 -0.0472 3.1790 C.ar 1 <0> -0.1893 5 C5 4.3013 -0.6131 4.1857 C.ar 1 <0> -0.0146 6 C6 4.4266 -1.9875 4.2691 C.ar 1 <0> -0.0805 7 N1 5.2444 -2.5909 5.3450 N.pl3 1 <0> 0.0328 8 O1 5.3557 -3.8016 5.4191 O.2 1 <0> -0.1609 9 O2 5.8060 -1.8769 6.1563 O.3 1 <0> -0.1629 10 O3 2.1486 -0.3055 1.2689 O.3 1 <0> -0.2879 11 C7 2.0623 1.1207 1.2420 C.3 1 <0> 0.2209 12 H1 3.0658 1.5453 1.2140 H 1 <0> 0.0907 13 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1054 14 H2 1.8247 1.2511 -0.8973 H 1 <0> 0.0940 15 C9 1.1461 3.0871 0.0077 C.3 1 <0> 0.1215 16 H3 0.5465 3.4034 -0.8458 H 1 <0> 0.0891 17 C10 0.4564 3.5173 1.3060 C.3 1 <0> 0.0398 18 H4 -0.5500 3.0999 1.3394 H 1 <0> 0.0875 19 C11 1.2643 3.0006 2.4993 C.3 1 <0> 0.0435 20 O4 1.3833 1.5792 2.4128 O.3 1 <0> -0.3842 21 O5 0.3839 4.9435 1.3583 O.3 1 <0> -0.5597 22 O6 2.4410 3.6867 -0.0671 O.3 1 <0> -0.5596 23 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5450 24 H5 3.8892 -3.8725 3.4157 H 1 <0> 0.1628 25 H6 2.5289 -2.8728 1.6243 H 1 <0> 0.1578 26 H7 3.4491 1.0266 3.1119 H 1 <0> 0.1522 27 H8 4.7996 0.0188 4.9061 H 1 <0> 0.1576 28 H9 2.2574 3.4499 2.4878 H 1 <0> 0.0714 29 H10 0.7555 3.2673 3.4256 H 1 <0> 0.1081 30 H11 -0.0422 5.2866 2.1557 H 1 <0> 0.3902 31 H12 2.4274 4.6536 -0.0654 H 1 <0> 0.4003 32 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3969 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 20 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 21 1 28 19 20 1 29 19 28 1 30 19 29 1 31 21 30 1 32 22 31 1 33 23 32 1 @MOLECULE ZINC12496439 55 54 0 0 0 SMALL USER_CHARGES (Z,9S,10R)-9,10-dihydroxyoctadec-12-enoic acid @ATOM 1 C1 0.7564 -4.8776 9.1386 C.3 1 <0> -0.1542 2 C2 0.4996 -3.3815 9.3306 C.3 1 <0> -0.1254 3 C3 -0.0321 -2.7838 8.0265 C.3 1 <0> -0.1218 4 C4 -0.2889 -1.2878 8.2185 C.3 1 <0> -0.1132 5 C5 -0.8206 -0.6900 6.9143 C.3 1 <0> -0.1028 6 C6 -1.0735 0.7835 7.1035 C.2 1 <0> -0.1620 7 C7 -0.5358 1.6511 6.2824 C.2 1 <0> -0.1523 8 C8 0.1933 1.1734 5.0530 C.3 1 <0> -0.1312 9 C9 -0.3636 1.8878 3.8200 C.3 1 <0> 0.0831 10 H1 -1.4423 1.7396 3.7705 H 1 <0> 0.0981 11 C10 0.2883 1.3139 2.5603 C.3 1 <0> 0.0763 12 H2 1.3670 1.4620 2.6097 H 1 <0> 0.0983 13 C11 -0.2686 2.0283 1.3272 C.3 1 <0> -0.1480 14 C12 0.4716 1.5433 0.0791 C.3 1 <0> -0.1158 15 C13 -0.0853 2.2577 -1.1539 C.3 1 <0> -0.1187 16 C14 0.6549 1.7727 -2.4020 C.3 1 <0> -0.1189 17 C15 0.0981 2.4871 -3.6351 C.3 1 <0> -0.1197 18 C16 0.8383 2.0021 -4.8832 C.3 1 <0> -0.0989 19 C17 0.2814 2.7165 -6.1162 C.3 1 <0> -0.1582 20 C18 1.0105 2.2388 -7.3456 C.2 1 <0> 0.4569 21 O1 1.8857 1.4118 -7.2457 O.co2 1 <0> -0.6425 22 O2 0.0029 -0.0834 2.4706 O.3 1 <0> -0.5535 23 O3 -0.0782 3.2851 3.9096 O.3 1 <0> -0.5536 24 H3 -0.1747 -5.3737 8.8646 H 1 <0> 0.0534 25 H4 1.4915 -5.0213 8.3467 H 1 <0> 0.0541 26 H5 1.1352 -5.3034 10.0677 H 1 <0> 0.0526 27 H6 1.4307 -2.8853 9.6047 H 1 <0> 0.0601 28 H7 -0.2355 -3.2378 10.1225 H 1 <0> 0.0596 29 H8 -0.9632 -3.2800 7.7524 H 1 <0> 0.0614 30 H9 0.7030 -2.9276 7.2346 H 1 <0> 0.0623 31 H10 0.6421 -0.7916 8.4926 H 1 <0> 0.0610 32 H11 -1.0240 -1.1440 9.0104 H 1 <0> 0.0603 33 H12 -1.7517 -1.1862 6.6403 H 1 <0> 0.0679 34 H13 -0.0856 -0.8338 6.1225 H 1 <0> 0.0775 35 H14 -1.6981 1.1243 7.9160 H 1 <0> 0.1071 36 H15 -0.6150 2.7087 6.4864 H 1 <0> 0.1112 37 H16 0.0546 0.0978 4.9433 H 1 <0> 0.0947 38 H17 1.2560 1.3945 5.1520 H 1 <0> 0.0714 39 H18 -0.1299 3.1039 1.4369 H 1 <0> 0.0784 40 H19 -1.3314 1.8072 1.2283 H 1 <0> 0.0637 41 H20 0.3329 0.4678 -0.0305 H 1 <0> 0.0666 42 H21 1.5343 1.7644 0.1781 H 1 <0> 0.0591 43 H22 -1.1480 2.0366 -1.2529 H 1 <0> 0.0582 44 H23 0.0534 3.3333 -1.0442 H 1 <0> 0.0585 45 H24 1.7177 1.9938 -2.3030 H 1 <0> 0.0595 46 H25 0.5163 0.6972 -2.5117 H 1 <0> 0.0599 47 H26 -0.9647 2.2660 -3.7340 H 1 <0> 0.0552 48 H27 0.2367 3.5627 -3.5254 H 1 <0> 0.0553 49 H28 1.9010 2.2232 -4.7842 H 1 <0> 0.0584 50 H29 0.6996 0.9266 -4.9929 H 1 <0> 0.0585 51 H30 -0.7813 2.4954 -6.2152 H 1 <0> 0.0612 52 H31 0.4201 3.7921 -6.0065 H 1 <0> 0.0612 53 H32 -0.9406 -0.2899 2.4230 H 1 <0> 0.3747 54 H33 0.8653 3.4916 3.9572 H 1 <0> 0.3751 55 O4 0.6876 2.7321 -8.5515 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 1 25 9 11 1 26 9 23 1 27 11 12 1 28 11 13 1 29 11 22 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC04096947 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1224 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0690 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.0847 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0923 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0675 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0959 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4881 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4805 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4827 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1511 11 H1 0.1698 3.9479 -0.3298 H 1 <0> 0.1071 12 C8 1.4024 4.1074 1.4362 C.3 1 <0> 0.0430 13 H2 0.6128 3.7602 2.1027 H 1 <0> 0.1049 14 C9 1.4006 5.6244 1.3789 C.2 1 <0> 0.3705 15 O4 0.8837 6.2951 2.2485 O.2 1 <0> -0.4136 16 C10 2.0561 6.2383 0.2189 C.ar 1 <0> -0.2909 17 C11 2.3318 7.6147 0.1971 C.ar 1 <0> 0.2225 18 C12 2.9399 8.1703 -0.9143 C.ar 1 <0> -0.2201 19 C13 3.2758 7.3680 -1.9980 C.ar 1 <0> 0.2016 20 C14 3.0108 6.0047 -1.9797 C.ar 1 <0> -0.2020 21 C15 2.4052 5.4279 -0.8772 C.ar 1 <0> 0.2202 22 O5 2.1599 4.0966 -0.8605 O.3 1 <0> -0.2866 23 O6 3.8685 7.9221 -3.0854 O.3 1 <0> -0.4900 24 O7 2.0039 8.3939 1.2575 O.3 1 <0> -0.4762 25 O8 2.6704 3.6379 1.8986 O.3 1 <0> -0.5273 26 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1405 27 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1462 28 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3973 29 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3919 30 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3911 31 H8 3.1534 9.2286 -0.9398 H 1 <0> 0.1469 32 H9 3.2780 5.3929 -2.8287 H 1 <0> 0.1502 33 H10 4.8345 7.9335 -3.0439 H 1 <0> 0.4039 34 H11 2.7018 8.4667 1.9228 H 1 <0> 0.4004 35 H12 2.8933 3.9252 2.7947 H 1 <0> 0.3890 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 28 1 14 8 29 1 15 9 30 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 25 1 22 14 15 2 23 14 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 24 1 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 23 1 32 20 21 ar 33 20 32 1 34 21 22 1 35 23 33 1 36 24 34 1 37 25 35 1 @MOLECULE ZINC12496441 55 54 0 0 0 SMALL USER_CHARGES (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoic acid @ATOM 1 C1 -0.0887 7.3666 10.7104 C.3 1 <0> -0.1542 2 C2 -0.1576 5.8424 10.8243 C.3 1 <0> -0.1255 3 C3 0.2549 5.2122 9.4925 C.3 1 <0> -0.1216 4 C4 0.1861 3.6880 9.6065 C.3 1 <0> -0.1136 5 C5 0.5985 3.0579 8.2747 C.3 1 <0> -0.1013 6 C6 0.5308 1.5566 8.3869 C.2 1 <0> -0.1599 7 C7 -0.1659 0.8657 7.5189 C.2 1 <0> -0.1494 8 C8 -0.7579 1.5488 6.3131 C.3 1 <0> -0.1285 9 C9 -0.3462 0.7952 5.0468 C.3 1 <0> 0.0801 10 H1 -0.6336 -0.2523 5.1376 H 1 <0> 0.1048 11 C10 -1.0470 1.4131 3.8351 C.3 1 <0> 0.0737 12 H2 -2.1232 1.2637 3.9226 H 1 <0> 0.1054 13 C11 -0.5412 0.7422 2.5565 C.3 1 <0> -0.1448 14 C12 -1.3300 1.2708 1.3568 C.3 1 <0> -0.1166 15 C13 -0.8242 0.5999 0.0781 C.3 1 <0> -0.1186 16 C14 -1.6130 1.1286 -1.1215 C.3 1 <0> -0.1189 17 C15 -1.1072 0.4577 -2.4002 C.3 1 <0> -0.1197 18 C16 -1.8960 0.9864 -3.5998 C.3 1 <0> -0.0989 19 C17 -1.3903 0.3155 -4.8785 C.3 1 <0> -0.1582 20 C18 -2.1672 0.8362 -6.0601 C.2 1 <0> 0.4569 21 O1 -3.0363 1.6595 -5.8964 O.co2 1 <0> -0.6425 22 O2 -0.7631 2.8126 3.7831 O.3 1 <0> -0.5543 23 O3 1.0696 0.8876 4.8765 O.3 1 <0> -0.5517 24 H3 -0.7648 7.7030 9.9244 H 1 <0> 0.0540 25 H4 -0.3826 7.8155 11.6592 H 1 <0> 0.0526 26 H5 0.9302 7.6670 10.4664 H 1 <0> 0.0533 27 H6 -1.1765 5.5419 11.0683 H 1 <0> 0.0602 28 H7 0.5185 5.5059 11.6103 H 1 <0> 0.0597 29 H8 1.2739 5.5127 9.2485 H 1 <0> 0.0612 30 H9 -0.4212 5.5487 8.7066 H 1 <0> 0.0620 31 H10 -0.8329 3.3876 9.8505 H 1 <0> 0.0611 32 H11 0.8622 3.3515 10.3925 H 1 <0> 0.0603 33 H12 1.6175 3.3584 8.0307 H 1 <0> 0.0676 34 H13 -0.0776 3.3944 7.4887 H 1 <0> 0.0762 35 H14 1.0565 1.0503 9.1830 H 1 <0> 0.1064 36 H15 -0.3160 -0.1935 7.6675 H 1 <0> 0.1064 37 H16 -0.3925 2.5743 6.2606 H 1 <0> 0.0871 38 H17 -1.8447 1.5541 6.3956 H 1 <0> 0.0789 39 H18 -0.6773 -0.3365 2.6339 H 1 <0> 0.0702 40 H19 0.5171 0.9662 2.4227 H 1 <0> 0.0706 41 H20 -1.1940 2.3495 1.2794 H 1 <0> 0.0668 42 H21 -2.3883 1.0468 1.4905 H 1 <0> 0.0590 43 H22 -0.9603 -0.4788 0.1556 H 1 <0> 0.0581 44 H23 0.2341 0.8240 -0.0556 H 1 <0> 0.0586 45 H24 -2.6713 0.9045 -0.9878 H 1 <0> 0.0595 46 H25 -1.4770 2.2073 -1.1990 H 1 <0> 0.0600 47 H26 -0.0489 0.6818 -2.5339 H 1 <0> 0.0553 48 H27 -1.2433 -0.6210 -2.3227 H 1 <0> 0.0552 49 H28 -2.9543 0.7623 -3.4661 H 1 <0> 0.0583 50 H29 -1.7600 2.0651 -3.6773 H 1 <0> 0.0585 51 H30 -0.3320 0.5396 -5.0122 H 1 <0> 0.0612 52 H31 -1.5263 -0.7632 -4.8011 H 1 <0> 0.0611 53 H32 0.1781 3.0203 3.7049 H 1 <0> 0.3694 54 H33 1.3969 1.7933 4.7887 H 1 <0> 0.3688 55 O4 -1.8937 0.3855 -7.2945 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 1 25 9 11 1 26 9 23 1 27 11 12 1 28 11 13 1 29 11 22 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC02566292 13 13 0 0 0 SMALL USER_CHARGES 5-formylfuran-2-carboxylic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1219 2 C2 1.0990 1.9260 0.0019 C.2 1 <0> -0.2132 3 C3 0.6230 3.2069 0.0125 C.2 1 <0> 0.0293 4 O1 -0.7211 3.1666 0.0246 O.3 1 <0> -0.1309 5 C4 -1.1308 1.8839 0.0169 C.2 1 <0> -0.1631 6 C5 -2.5220 1.4261 0.0209 C.2 1 <0> 0.4337 7 O2 -2.7698 0.2384 0.0161 O.2 1 <0> -0.4631 8 C6 1.4454 4.4286 0.0117 C.2 1 <0> 0.5231 9 O3 2.6576 4.3450 0.0008 O.co2 1 <0> -0.5960 10 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1541 11 H2 2.1366 1.6265 -0.0094 H 1 <0> 0.1576 12 H3 -3.3273 2.1457 0.0280 H 1 <0> 0.1156 13 O4 0.8534 5.6397 0.0229 O.co2 1 <0> -0.7254 @BOND 1 1 5 2 2 1 2 1 3 1 10 1 4 2 3 2 5 2 11 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 2 11 6 12 1 12 8 9 2 13 8 13 1 @MOLECULE ZINC12496444 55 54 0 0 0 SMALL USER_CHARGES (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoic acid @ATOM 1 C1 -1.2724 1.1595 -3.6392 C.3 1 <0> -0.1543 2 C2 -0.5087 0.6612 -2.4106 C.3 1 <0> -0.1254 3 C3 -1.0418 1.3625 -1.1597 C.3 1 <0> -0.1221 4 C4 -0.2780 0.8642 0.0689 C.3 1 <0> -0.1134 5 C5 -0.8112 1.5654 1.3199 C.3 1 <0> -0.1028 6 C6 -0.0589 1.0746 2.5299 C.2 1 <0> -0.1628 7 C7 0.4945 1.9334 3.3499 C.2 1 <0> -0.1519 8 C8 0.2382 3.4088 3.1815 C.3 1 <0> -0.1275 9 C9 -0.2685 3.9924 4.5019 C.3 1 <0> 0.0809 10 H1 -1.1440 3.4343 4.8336 H 1 <0> 0.1053 11 C10 -0.6467 5.4610 4.2986 C.3 1 <0> 0.0738 12 H2 -1.4903 5.5271 3.6115 H 1 <0> 0.1051 13 C11 -1.0348 6.0785 5.6436 C.3 1 <0> -0.1448 14 C12 -1.5317 7.5088 5.4236 C.3 1 <0> -0.1166 15 C13 -1.9197 8.1264 6.7686 C.3 1 <0> -0.1186 16 C14 -2.4167 9.5566 6.5486 C.3 1 <0> -0.1189 17 C15 -2.8047 10.1742 7.8936 C.3 1 <0> -0.1197 18 C16 -3.3017 11.6044 7.6736 C.3 1 <0> -0.0989 19 C17 -3.6897 12.2220 9.0186 C.3 1 <0> -0.1582 20 C18 -4.1792 13.6308 8.8019 C.2 1 <0> 0.4569 21 O1 -4.2141 14.0933 7.6862 O.co2 1 <0> -0.6425 22 O2 0.4684 6.1690 3.7534 O.3 1 <0> -0.5543 23 O3 0.7593 3.8977 5.4901 O.3 1 <0> -0.5543 24 H3 -0.8926 0.6600 -4.5304 H 1 <0> 0.0527 25 H4 -2.3331 0.9374 -3.5224 H 1 <0> 0.0534 26 H5 -1.1356 2.2362 -3.7400 H 1 <0> 0.0540 27 H6 0.5521 0.8834 -2.5275 H 1 <0> 0.0603 28 H7 -0.6455 -0.4154 -2.3098 H 1 <0> 0.0598 29 H8 -2.1025 1.1404 -1.0428 H 1 <0> 0.0614 30 H9 -0.9050 2.4391 -1.2605 H 1 <0> 0.0620 31 H10 -0.4148 -0.2125 0.1697 H 1 <0> 0.0607 32 H11 0.7827 1.0863 -0.0480 H 1 <0> 0.0614 33 H12 -0.6744 2.6421 1.2190 H 1 <0> 0.0759 34 H13 -1.8719 1.3433 1.4367 H 1 <0> 0.0683 35 H14 0.0240 0.0149 2.7211 H 1 <0> 0.1075 36 H15 1.1344 1.5839 4.1467 H 1 <0> 0.1114 37 H16 1.1639 3.9080 2.8950 H 1 <0> 0.0782 38 H17 -0.5119 3.5610 2.4054 H 1 <0> 0.0859 39 H18 -1.8265 5.4851 6.1010 H 1 <0> 0.0703 40 H19 -0.1655 6.0930 6.3010 H 1 <0> 0.0707 41 H20 -0.7400 8.1022 4.9662 H 1 <0> 0.0669 42 H21 -2.4010 7.4943 4.7661 H 1 <0> 0.0591 43 H22 -2.7114 7.5330 7.2260 H 1 <0> 0.0581 44 H23 -1.0505 8.1408 7.4260 H 1 <0> 0.0586 45 H24 -1.6250 10.1500 6.0912 H 1 <0> 0.0600 46 H25 -3.2859 9.5422 5.8911 H 1 <0> 0.0595 47 H26 -3.5964 9.5808 8.3510 H 1 <0> 0.0552 48 H27 -1.9355 10.1887 8.5510 H 1 <0> 0.0553 49 H28 -2.5100 12.1978 7.2162 H 1 <0> 0.0584 50 H29 -4.1709 11.5900 7.0161 H 1 <0> 0.0583 51 H30 -4.4814 11.6286 9.4759 H 1 <0> 0.0611 52 H31 -2.8204 12.2365 9.6760 H 1 <0> 0.0612 53 H32 1.2567 6.1522 4.3131 H 1 <0> 0.3698 54 H33 1.5702 4.3721 5.2610 H 1 <0> 0.3699 55 O4 -4.5764 14.3717 9.8483 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 1 25 9 11 1 26 9 23 1 27 11 12 1 28 11 13 1 29 11 22 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC14880738 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1873 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0665 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1560 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0725 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1653 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1657 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0637 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1430 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0931 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0839 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5589 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7467 13 P1 3.3427 4.5705 1.1641 P.3 1 <0> 2.2078 14 O3 2.4391 5.8096 1.3509 O.2 1 <0> -1.0986 15 O4 3.3970 3.7690 2.4839 O.3 1 <0> -1.1208 16 O5 4.8280 5.0450 0.7629 O.3 1 <0> -0.8907 17 O6 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7149 18 P2 1.2945 5.9732 -2.3970 P.3 1 <0> 2.2286 19 O7 2.7752 5.5740 -2.5848 O.2 1 <0> -1.1204 20 O8 0.5255 5.7341 -3.7155 O.3 1 <0> -1.1235 21 O9 1.2049 7.5304 -1.9981 O.3 1 <0> -0.8834 22 O10 -1.4423 3.5833 -0.0474 O.3 1 <0> -0.7030 23 P3 -2.7689 4.4945 -0.0935 P.3 1 <0> 2.2037 24 O11 -2.4984 5.7553 -0.9445 O.2 1 <0> -1.1112 25 O12 -3.9265 3.6873 -0.7223 O.3 1 <0> -1.1083 26 O13 -3.1710 4.9330 1.4026 O.3 1 <0> -0.8912 27 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.7106 28 P4 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.2325 29 O15 -2.5164 0.8736 -3.7528 O.2 1 <0> -1.1265 30 O16 -1.9439 -1.1834 -2.4088 O.3 1 <0> -1.1263 31 O17 -4.2593 -0.0914 -2.1192 O.3 1 <0> -0.8797 32 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7066 33 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.2128 34 O19 -2.2723 -0.4345 1.6104 O.2 1 <0> -1.1020 35 O20 -0.1521 -0.2388 2.9639 O.3 1 <0> -1.1282 36 O21 -2.0852 1.4070 3.4024 O.3 1 <0> -0.8864 37 H5 -1.3006 3.4836 -2.1062 H 1 <0> 0.0663 38 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0715 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3754 40 H8 5.2520 5.6104 1.4228 H 1 <0> 0.3919 41 H9 1.5798 8.1280 -2.6595 H 1 <0> 0.3858 42 H10 -3.9632 5.4853 1.4510 H 1 <0> 0.3874 43 H11 -4.6873 -0.6461 -2.7857 H 1 <0> 0.3862 44 H12 -2.4825 0.8708 4.1022 H 1 <0> 0.3909 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 16 40 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 21 41 1 30 22 23 1 31 23 24 2 32 23 25 1 33 23 26 1 34 26 42 1 35 27 28 1 36 28 29 2 37 28 30 1 38 28 31 1 39 31 43 1 40 32 33 1 41 33 34 2 42 33 35 1 43 33 36 1 44 36 44 1 @MOLECULE ZINC12496448 55 54 0 0 0 SMALL USER_CHARGES (Z,9R,10S)-9,10-dihydroxyoctadec-12-enoic acid @ATOM 1 C1 3.0325 7.4336 1.2911 C.3 1 <0> -0.1542 2 C2 2.9775 5.9254 1.5428 C.3 1 <0> -0.1255 3 C3 2.0911 5.2639 0.4857 C.3 1 <0> -0.1218 4 C4 2.0361 3.7558 0.7374 C.3 1 <0> -0.1137 5 C5 1.1497 3.0943 -0.3198 C.3 1 <0> -0.1009 6 C6 1.0955 1.6088 -0.0719 C.2 1 <0> -0.1607 7 C7 -0.0617 1.0043 0.0351 C.2 1 <0> -0.1480 8 C8 -1.3340 1.7542 -0.2650 C.3 1 <0> -0.1308 9 C9 -2.1563 0.9731 -1.2920 C.3 1 <0> 0.0828 10 H1 -2.3247 -0.0403 -0.9276 H 1 <0> 0.0976 11 C10 -3.5022 1.6692 -1.5036 C.3 1 <0> 0.0762 12 H2 -3.3338 2.6826 -1.8679 H 1 <0> 0.0979 13 C11 -4.3245 0.8881 -2.5306 C.3 1 <0> -0.1479 14 C12 -5.6162 1.6494 -2.8352 C.3 1 <0> -0.1159 15 C13 -6.4384 0.8682 -3.8622 C.3 1 <0> -0.1187 16 C14 -7.7302 1.6295 -4.1668 C.3 1 <0> -0.1189 17 C15 -8.5524 0.8484 -5.1938 C.3 1 <0> -0.1197 18 C16 -9.8441 1.6097 -5.4984 C.3 1 <0> -0.0989 19 C17 -10.6664 0.8286 -6.5253 C.3 1 <0> -0.1582 20 C18 -11.9387 1.5784 -6.8254 C.2 1 <0> 0.4569 21 O1 -12.1646 2.6297 -6.2744 O.co2 1 <0> -0.6425 22 O2 -4.2121 1.7203 -0.2645 O.3 1 <0> -0.5536 23 O3 -1.4464 0.9219 -2.5311 O.3 1 <0> -0.5509 24 H3 3.6640 7.9049 2.0443 H 1 <0> 0.0527 25 H4 3.4464 7.6218 0.3005 H 1 <0> 0.0533 26 H5 2.0263 7.8486 1.3493 H 1 <0> 0.0539 27 H6 2.5636 5.7373 2.5335 H 1 <0> 0.0603 28 H7 3.9837 5.5104 1.4847 H 1 <0> 0.0598 29 H8 2.5050 5.4521 -0.5050 H 1 <0> 0.0613 30 H9 1.0849 5.6789 0.5439 H 1 <0> 0.0616 31 H10 1.6222 3.5676 1.7280 H 1 <0> 0.0614 32 H11 3.0423 3.3408 0.6792 H 1 <0> 0.0607 33 H12 1.5636 3.2824 -1.3104 H 1 <0> 0.0680 34 H13 0.1435 3.5093 -0.2616 H 1 <0> 0.0744 35 H14 2.0108 1.0425 0.0177 H 1 <0> 0.1067 36 H15 -0.1038 -0.0326 0.3339 H 1 <0> 0.1064 37 H16 -1.9125 1.8697 0.6516 H 1 <0> 0.0869 38 H17 -1.0900 2.7375 -0.6670 H 1 <0> 0.0796 39 H18 -3.7460 0.7725 -3.4472 H 1 <0> 0.0785 40 H19 -4.5685 -0.0953 -2.1286 H 1 <0> 0.0638 41 H20 -6.1946 1.7649 -1.9186 H 1 <0> 0.0665 42 H21 -5.3722 2.6327 -3.2372 H 1 <0> 0.0590 43 H22 -5.8600 0.7527 -4.7788 H 1 <0> 0.0586 44 H23 -6.6824 -0.1151 -3.4602 H 1 <0> 0.0581 45 H24 -8.3086 1.7450 -3.2502 H 1 <0> 0.0599 46 H25 -7.4862 2.6129 -4.5688 H 1 <0> 0.0595 47 H26 -7.9740 0.7329 -6.1104 H 1 <0> 0.0553 48 H27 -8.7964 -0.1349 -4.7918 H 1 <0> 0.0552 49 H28 -10.4226 1.7252 -4.5818 H 1 <0> 0.0584 50 H29 -9.6001 2.5930 -5.9004 H 1 <0> 0.0584 51 H30 -10.0879 0.7131 -7.4419 H 1 <0> 0.0612 52 H31 -10.9104 -0.1548 -6.1233 H 1 <0> 0.0611 53 H32 -4.3971 0.8521 0.1190 H 1 <0> 0.3749 54 H33 -1.2614 1.7902 -2.9145 H 1 <0> 0.3740 55 O4 -12.8209 1.0784 -7.7048 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 1 25 9 11 1 26 9 23 1 27 11 12 1 28 11 13 1 29 11 22 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC03581355 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1560 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1316 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0950 4 H1 1.7103 -0.0491 -1.3098 H 1 <0> 0.0890 5 C4 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1459 6 C5 0.8493 -2.0210 -1.2049 C.3 1 <0> -0.0504 7 H2 -0.1428 -2.4694 -1.1520 H 1 <0> 0.1312 8 C6 1.5546 -2.5070 -2.4448 C.2 1 <0> 0.4898 9 O1 2.7697 -2.6069 -2.4553 O.co2 1 <0> -0.6707 10 O2 0.9102 -2.8003 -3.4374 O.co2 1 <0> -0.6338 11 N1 1.6245 -2.4057 -0.0179 N.4 1 <0> -0.6150 12 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0580 13 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0658 14 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0595 15 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0504 16 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0749 17 H8 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0613 18 H9 -0.1826 0.9885 -2.5300 H 1 <0> 0.0654 19 H10 0.4210 -0.4484 -3.3899 H 1 <0> 0.0784 20 H11 2.5429 -1.9906 -0.0670 H 1 <0> 0.4326 21 H12 1.1522 -2.0803 0.8122 H 1 <0> 0.4126 22 H13 1.7109 -3.4104 0.0162 H 1 <0> 0.4298 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 17 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC12496452 55 54 0 0 0 SMALL USER_CHARGES (Z,12S,13R)-12,13-dihydroxyoctadec-9-enoic acid @ATOM 1 C1 -8.5524 0.8484 -5.1938 C.3 1 <0> -0.1537 2 C2 -7.7302 1.6295 -4.1668 C.3 1 <0> -0.1261 3 C3 -6.4384 0.8682 -3.8622 C.3 1 <0> -0.1202 4 C4 -5.6162 1.6494 -2.8352 C.3 1 <0> -0.1171 5 C5 -4.3245 0.8881 -2.5306 C.3 1 <0> -0.1480 6 C6 -3.5022 1.6692 -1.5036 C.3 1 <0> 0.0754 7 H1 -3.3338 2.6826 -1.8679 H 1 <0> 0.0988 8 C7 -2.1563 0.9731 -1.2920 C.3 1 <0> 0.0835 9 H2 -2.3247 -0.0403 -0.9276 H 1 <0> 0.0967 10 C8 -1.3340 1.7542 -0.2650 C.3 1 <0> -0.1302 11 C9 -0.0617 1.0043 0.0351 C.2 1 <0> -0.1573 12 C10 1.0955 1.6088 -0.0719 C.2 1 <0> -0.1513 13 C11 1.1497 3.0943 -0.3198 C.3 1 <0> -0.1009 14 C12 2.0361 3.7558 0.7374 C.3 1 <0> -0.1140 15 C13 2.0911 5.2639 0.4857 C.3 1 <0> -0.1190 16 C14 2.9775 5.9254 1.5428 C.3 1 <0> -0.1194 17 C15 3.0325 7.4336 1.2911 C.3 1 <0> -0.1197 18 C16 3.9189 8.0951 2.3483 C.3 1 <0> -0.0989 19 C17 3.9739 9.6032 2.0966 C.3 1 <0> -0.1582 20 C18 4.8470 10.2548 3.1379 C.2 1 <0> 0.4569 21 O1 5.3714 9.5820 3.9935 O.co2 1 <0> -0.6425 22 O2 -1.4464 0.9219 -2.5311 O.3 1 <0> -0.5519 23 O3 -4.2121 1.7203 -0.2645 O.3 1 <0> -0.5529 24 H3 -9.4727 1.3908 -5.4108 H 1 <0> 0.0530 25 H4 -7.9740 0.7329 -6.1104 H 1 <0> 0.0531 26 H5 -8.7964 -0.1349 -4.7918 H 1 <0> 0.0527 27 H6 -8.3086 1.7450 -3.2502 H 1 <0> 0.0607 28 H7 -7.4862 2.6129 -4.5688 H 1 <0> 0.0607 29 H8 -5.8600 0.7527 -4.7788 H 1 <0> 0.0602 30 H9 -6.6824 -0.1151 -3.4602 H 1 <0> 0.0593 31 H10 -6.1946 1.7649 -1.9186 H 1 <0> 0.0671 32 H11 -5.3722 2.6327 -3.2372 H 1 <0> 0.0603 33 H12 -3.7460 0.7725 -3.4472 H 1 <0> 0.0790 34 H13 -4.5685 -0.0953 -2.1286 H 1 <0> 0.0636 35 H14 -1.9125 1.8697 0.6516 H 1 <0> 0.0860 36 H15 -1.0900 2.7375 -0.6670 H 1 <0> 0.0811 37 H16 -0.1038 -0.0326 0.3339 H 1 <0> 0.1050 38 H17 2.0108 1.0425 0.0177 H 1 <0> 0.1073 39 H18 1.5636 3.2824 -1.3104 H 1 <0> 0.0681 40 H19 0.1435 3.5093 -0.2616 H 1 <0> 0.0728 41 H20 1.6222 3.5676 1.7280 H 1 <0> 0.0613 42 H21 3.0423 3.3408 0.6792 H 1 <0> 0.0613 43 H22 2.5050 5.4521 -0.5050 H 1 <0> 0.0595 44 H23 1.0849 5.6789 0.5439 H 1 <0> 0.0589 45 H24 2.5636 5.7373 2.5335 H 1 <0> 0.0599 46 H25 3.9837 5.5104 1.4847 H 1 <0> 0.0600 47 H26 3.4464 7.6218 0.3005 H 1 <0> 0.0555 48 H27 2.0263 7.8486 1.3493 H 1 <0> 0.0554 49 H28 3.5050 7.9069 3.3389 H 1 <0> 0.0584 50 H29 4.9251 7.6801 2.2901 H 1 <0> 0.0584 51 H30 4.3878 9.7914 1.1059 H 1 <0> 0.0612 52 H31 2.9677 10.0182 2.1548 H 1 <0> 0.0612 53 H32 -1.2614 1.7902 -2.9145 H 1 <0> 0.3749 54 H33 -4.3971 0.8521 0.1190 H 1 <0> 0.3744 55 O4 5.0420 11.5826 3.1148 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 1 21 8 10 1 22 8 22 1 23 10 11 1 24 10 35 1 25 10 36 1 26 11 12 2 27 11 37 1 28 12 13 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC03869231 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0879 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0979 3 H1 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0445 4 C3 0.8126 -0.4890 -1.1723 C.2 1 <0> 0.5049 5 O1 1.8511 -1.0999 -0.9855 O.co2 1 <0> -0.6766 6 O2 0.4299 -0.2704 -2.3090 O.co2 1 <0> -0.7436 7 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.7323 8 P1 -0.1934 -1.4244 2.2569 P.3 1 <0> 2.1474 9 O4 -1.5387 -0.7389 2.6749 O.2 1 <0> -1.2074 10 O5 -0.4984 -2.8050 1.5822 O.3 1 <0> -1.1985 11 O6 0.6951 -1.6491 3.5276 O.3 1 <0> -1.1859 12 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5442 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0347 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0342 15 H4 1.3852 2.9853 0.0049 H 1 <0> 0.3370 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 8 9 2 12 8 10 1 13 8 11 1 14 12 15 1 @MOLECULE ZINC12496457 55 54 0 0 0 SMALL USER_CHARGES (Z,12S,13S)-12,13-dihydroxyoctadec-9-enoic acid @ATOM 1 C1 0.2243 2.3030 2.4276 C.3 1 <0> -0.1537 2 C2 -0.6063 2.5501 1.1666 C.3 1 <0> -0.1260 3 C3 0.1484 2.0185 -0.0535 C.3 1 <0> -0.1202 4 C4 -0.6821 2.2655 -1.3145 C.3 1 <0> -0.1177 5 C5 0.0726 1.7339 -2.5346 C.3 1 <0> -0.1451 6 C6 -0.7579 1.9810 -3.7955 C.3 1 <0> 0.0733 7 H1 -1.0060 3.0400 -3.8655 H 1 <0> 0.1051 8 C7 0.0483 1.5636 -5.0271 C.3 1 <0> 0.0807 9 H2 0.9212 2.2089 -5.1258 H 1 <0> 0.1038 10 C8 -0.8254 1.6930 -6.2765 C.3 1 <0> -0.1278 11 C9 0.0027 1.4006 -7.5011 C.2 1 <0> -0.1588 12 C10 -0.4079 0.5132 -8.3729 C.2 1 <0> -0.1504 13 C11 -1.7827 -0.0903 -8.2433 C.3 1 <0> -0.1014 14 C12 -2.5427 0.0850 -9.5596 C.3 1 <0> -0.1138 15 C13 -3.9385 -0.5277 -9.4281 C.3 1 <0> -0.1189 16 C14 -4.6984 -0.3525 -10.7444 C.3 1 <0> -0.1193 17 C15 -6.0942 -0.9651 -10.6129 C.3 1 <0> -0.1197 18 C16 -6.8542 -0.7899 -11.9292 C.3 1 <0> -0.0989 19 C17 -8.2500 -1.4025 -11.7976 C.3 1 <0> -0.1582 20 C18 -8.9986 -1.2299 -13.0941 C.2 1 <0> 0.4568 21 O1 -8.4699 -0.6739 -14.0276 O.co2 1 <0> -0.6427 22 O2 0.4729 0.2070 -4.8812 O.3 1 <0> -0.5527 23 O3 -1.9613 1.2130 -3.7313 O.3 1 <0> -0.5535 24 H3 0.3971 1.2332 2.5450 H 1 <0> 0.0531 25 H4 1.1808 2.8181 2.3393 H 1 <0> 0.0526 26 H5 -0.3134 2.6817 3.2968 H 1 <0> 0.0530 27 H6 -0.7791 3.6199 1.0492 H 1 <0> 0.0601 28 H7 -1.5629 2.0350 1.2549 H 1 <0> 0.0611 29 H8 0.3213 0.9487 0.0639 H 1 <0> 0.0602 30 H9 1.1050 2.5335 -0.1418 H 1 <0> 0.0592 31 H10 -1.6387 1.7505 -1.2262 H 1 <0> 0.0680 32 H11 -0.8549 3.3353 -1.4319 H 1 <0> 0.0595 33 H12 1.0292 2.2490 -2.6229 H 1 <0> 0.0701 34 H13 0.2455 0.6641 -2.4172 H 1 <0> 0.0712 35 H14 -1.6506 0.9833 -6.2179 H 1 <0> 0.0885 36 H15 -1.2217 2.7065 -6.3393 H 1 <0> 0.0779 37 H16 0.9347 1.9226 -7.6600 H 1 <0> 0.1049 38 H17 0.2389 0.2140 -9.1844 H 1 <0> 0.1070 39 H18 -1.6933 -1.1521 -8.0140 H 1 <0> 0.0677 40 H19 -2.3251 0.4102 -7.4412 H 1 <0> 0.0745 41 H20 -2.6321 1.1468 -9.7889 H 1 <0> 0.0609 42 H21 -2.0003 -0.4156 -10.3617 H 1 <0> 0.0610 43 H22 -3.8490 -1.5896 -9.1988 H 1 <0> 0.0594 44 H23 -4.4809 -0.0272 -8.6260 H 1 <0> 0.0594 45 H24 -4.7879 0.7094 -10.9737 H 1 <0> 0.0597 46 H25 -4.1561 -0.8530 -11.5465 H 1 <0> 0.0598 47 H26 -6.0048 -2.0270 -10.3835 H 1 <0> 0.0555 48 H27 -6.6366 -0.4646 -9.8107 H 1 <0> 0.0556 49 H28 -6.9436 0.2720 -12.1585 H 1 <0> 0.0583 50 H29 -6.3118 -1.2904 -12.7313 H 1 <0> 0.0583 51 H30 -8.1606 -2.4644 -11.5683 H 1 <0> 0.0612 52 H31 -8.7924 -0.9020 -10.9955 H 1 <0> 0.0612 53 H32 -0.2534 -0.4246 -4.7882 H 1 <0> 0.3697 54 H33 -1.8162 0.2591 -3.6676 H 1 <0> 0.3703 55 O4 -10.2526 -1.6939 -13.2120 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 1 21 8 10 1 22 8 22 1 23 10 11 1 24 10 35 1 25 10 36 1 26 11 12 2 27 11 37 1 28 12 13 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC00047985 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0758 1.2478 0.0412 C.ar 1 <0> -0.2115 2 C2 1.0332 2.0801 0.0198 C.ar 1 <0> -0.0751 3 C3 2.3052 1.5491 -0.0267 C.ar 1 <0> -0.2338 4 C4 2.4843 0.1711 -0.0526 C.ar 1 <0> 0.2533 5 C5 1.3629 -0.6755 -0.0311 C.ar 1 <0> -0.2265 6 C6 0.0796 -0.1198 0.0162 C.ar 1 <0> -0.0356 7 C7 1.5369 -2.1353 -0.0580 C.2 1 <0> 0.5317 8 O1 0.5603 -2.8661 -0.1548 O.co2 1 <0> -0.6864 9 O2 2.6582 -2.6192 0.0164 O.co2 1 <0> -0.6929 10 N1 3.7625 -0.3655 -0.0999 N.pl3 1 <0> -0.8614 11 H1 -1.0669 1.6749 0.0822 H 1 <0> 0.1073 12 H2 0.8999 3.1517 0.0394 H 1 <0> 0.1076 13 H3 3.1632 2.2049 -0.0435 H 1 <0> 0.1082 14 H4 -0.7879 -0.7629 0.0333 H 1 <0> 0.1214 15 H5 4.5304 0.2188 -0.1995 H 1 <0> 0.3751 16 H6 3.8886 -1.3250 -0.0333 H 1 <0> 0.4188 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 9 1 15 10 15 1 16 10 16 1 @MOLECULE ZINC12495683 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1214 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1456 3 C3 0.5875 -0.6566 0.9755 C.2 1 <0> -0.1552 4 C4 1.2405 0.0997 2.1036 C.3 1 <0> -0.0973 5 C5 0.6640 -0.3771 3.4382 C.3 1 <0> -0.0604 6 C6 1.3170 0.3792 4.5664 C.2 1 <0> -0.1694 7 C7 0.7418 1.4489 5.0572 C.2 1 <0> -0.1156 8 C8 1.3949 2.2052 6.1853 C.3 1 <0> 0.1486 9 O1 1.3456 3.6066 5.9107 O.3 1 <0> -0.7652 10 P1 1.9524 4.7171 6.9060 P.3 1 <0> 2.2799 11 O2 1.3341 4.5423 8.3111 O.2 1 <0> -1.1177 12 O3 3.4856 4.5477 6.9933 O.3 1 <0> -1.1292 13 O4 1.6058 6.1863 6.3462 O.3 1 <0> -1.0908 14 P2 1.6418 7.6638 6.9850 P.3 1 <0> 2.2108 15 O5 1.1176 7.6078 8.4603 O.2 1 <0> -1.1923 16 O6 3.1132 8.2019 6.9737 O.3 1 <0> -1.2036 17 O7 0.7299 8.6193 6.1426 O.3 1 <0> -1.2038 18 C9 2.6317 -0.0952 5.1299 C.3 1 <0> -0.1166 19 C10 -0.6510 -0.7603 -1.1261 C.3 1 <0> -0.1106 20 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0683 21 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0545 22 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0729 23 H4 0.6022 -1.7364 0.9695 H 1 <0> 0.1025 24 H5 2.3155 -0.0801 2.0873 H 1 <0> 0.0714 25 H6 1.0487 1.1661 1.9852 H 1 <0> 0.0781 26 H7 -0.4110 -0.1973 3.4546 H 1 <0> 0.0626 27 H8 0.8558 -1.4435 3.5567 H 1 <0> 0.0594 28 H9 -0.2004 1.7889 4.6533 H 1 <0> 0.1105 29 H10 0.8657 1.9984 7.1156 H 1 <0> 0.0574 30 H11 2.4339 1.8899 6.2806 H 1 <0> 0.0557 31 H12 3.4510 0.3731 4.5844 H 1 <0> 0.0651 32 H13 2.6946 0.1765 6.1836 H 1 <0> 0.0707 33 H14 2.7005 -1.1784 5.0293 H 1 <0> 0.0507 34 H15 0.0766 -0.9278 -1.9204 H 1 <0> 0.0599 35 H16 -1.0143 -1.7198 -0.7580 H 1 <0> 0.0566 36 H17 -1.4875 -0.1804 -1.5160 H 1 <0> 0.0590 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 19 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 2 16 6 18 1 17 7 8 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 10 11 2 24 10 12 1 25 10 13 1 26 13 14 1 27 14 15 2 28 14 16 1 29 14 17 1 30 18 31 1 31 18 32 1 32 18 33 1 33 19 34 1 34 19 35 1 35 19 36 1 @MOLECULE ZINC12496461 55 54 0 0 0 SMALL USER_CHARGES (Z,12R,13R)-12,13-dihydroxyoctadec-9-enoic acid @ATOM 1 C1 -2.8047 10.1742 7.8936 C.3 1 <0> -0.1536 2 C2 -2.4167 9.5566 6.5486 C.3 1 <0> -0.1261 3 C3 -1.9197 8.1264 6.7686 C.3 1 <0> -0.1201 4 C4 -1.5317 7.5088 5.4236 C.3 1 <0> -0.1179 5 C5 -1.0348 6.0785 5.6436 C.3 1 <0> -0.1449 6 C6 -0.6467 5.4610 4.2986 C.3 1 <0> 0.0731 7 H1 -1.4903 5.5271 3.6115 H 1 <0> 0.1061 8 C7 -0.2685 3.9924 4.5019 C.3 1 <0> 0.0812 9 H2 -1.1440 3.4343 4.8336 H 1 <0> 0.1054 10 C8 0.2382 3.4088 3.1815 C.3 1 <0> -0.1268 11 C9 0.4945 1.9334 3.3499 C.2 1 <0> -0.1613 12 C10 -0.0589 1.0746 2.5299 C.2 1 <0> -0.1533 13 C11 -0.8112 1.5654 1.3199 C.3 1 <0> -0.1028 14 C12 -0.2780 0.8642 0.0689 C.3 1 <0> -0.1136 15 C13 -1.0418 1.3625 -1.1597 C.3 1 <0> -0.1193 16 C14 -0.5087 0.6612 -2.4106 C.3 1 <0> -0.1193 17 C15 -1.2724 1.1595 -3.6392 C.3 1 <0> -0.1197 18 C16 -0.7393 0.4583 -4.8902 C.3 1 <0> -0.0989 19 C17 -1.5030 0.9566 -6.1187 C.3 1 <0> -0.1582 20 C18 -0.9779 0.2659 -7.3509 C.2 1 <0> 0.4569 21 O1 -0.0845 -0.5420 -7.2562 O.co2 1 <0> -0.6426 22 O2 0.7593 3.8977 5.4901 O.3 1 <0> -0.5553 23 O3 0.4684 6.1690 3.7534 O.3 1 <0> -0.5534 24 H3 -3.5964 9.5808 8.3510 H 1 <0> 0.0529 25 H4 -1.9355 10.1887 8.5510 H 1 <0> 0.0528 26 H5 -3.1588 11.1931 7.7369 H 1 <0> 0.0530 27 H6 -1.6250 10.1500 6.0912 H 1 <0> 0.0608 28 H7 -3.2859 9.5422 5.8911 H 1 <0> 0.0607 29 H8 -2.7114 7.5330 7.2260 H 1 <0> 0.0596 30 H9 -1.0505 8.1408 7.4260 H 1 <0> 0.0598 31 H10 -0.7400 8.1022 4.9662 H 1 <0> 0.0676 32 H11 -2.4010 7.4943 4.7661 H 1 <0> 0.0603 33 H12 -1.8265 5.4851 6.1010 H 1 <0> 0.0707 34 H13 -0.1655 6.0930 6.3010 H 1 <0> 0.0707 35 H14 1.1639 3.9080 2.8950 H 1 <0> 0.0775 36 H15 -0.5119 3.5610 2.4054 H 1 <0> 0.0874 37 H16 1.1344 1.5839 4.1467 H 1 <0> 0.1100 38 H17 0.0240 0.0149 2.7211 H 1 <0> 0.1081 39 H18 -0.6744 2.6421 1.2190 H 1 <0> 0.0742 40 H19 -1.8719 1.3433 1.4367 H 1 <0> 0.0682 41 H20 -0.4148 -0.2125 0.1697 H 1 <0> 0.0613 42 H21 0.7827 1.0863 -0.0480 H 1 <0> 0.0614 43 H22 -2.1025 1.1404 -1.0428 H 1 <0> 0.0595 44 H23 -0.9050 2.4391 -1.2605 H 1 <0> 0.0593 45 H24 0.5521 0.8834 -2.5275 H 1 <0> 0.0599 46 H25 -0.6455 -0.4154 -2.3098 H 1 <0> 0.0599 47 H26 -2.3331 0.9374 -3.5224 H 1 <0> 0.0554 48 H27 -1.1356 2.2362 -3.7400 H 1 <0> 0.0555 49 H28 0.3214 0.6804 -5.0070 H 1 <0> 0.0584 50 H29 -0.8761 -0.6184 -4.7893 H 1 <0> 0.0583 51 H30 -2.5637 0.7345 -6.0019 H 1 <0> 0.0612 52 H31 -1.3662 2.0333 -6.2196 H 1 <0> 0.0612 53 H32 1.5702 4.3721 5.2610 H 1 <0> 0.3695 54 H33 1.2567 6.1522 4.3131 H 1 <0> 0.3694 55 O4 -1.5027 0.5482 -8.5536 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 1 21 8 10 1 22 8 22 1 23 10 11 1 24 10 35 1 25 10 36 1 26 11 12 2 27 11 37 1 28 12 13 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC04095647 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0283 1.6058 0.5815 C.3 1 <0> 0.0484 2 C2 0.0021 0.0834 0.4326 C.3 1 <0> 0.0836 3 H1 0.5016 -0.3562 1.2960 H 1 <0> 0.1149 4 C3 -1.4296 -0.4492 0.3459 C.3 1 <0> 0.0345 5 H2 -1.9554 0.0525 -0.4664 H 1 <0> 0.1348 6 C4 -1.3986 -1.9329 0.0835 C.2 1 <0> 0.3185 7 O1 -1.4913 -2.3482 -1.0467 O.2 1 <0> -0.4167 8 C5 -1.2519 -2.8982 1.2313 C.3 1 <0> 0.0616 9 H3 -0.5498 -2.4925 1.9598 H 1 <0> 0.1314 10 C6 -2.6130 -3.1092 1.8975 C.3 1 <0> 0.0460 11 O2 -2.4535 -3.9273 3.0582 O.3 1 <0> -0.5597 12 O3 -0.7619 -4.1485 0.7426 O.3 1 <0> -0.5299 13 O4 -2.1069 -0.1977 1.5788 O.3 1 <0> -0.5359 14 O5 0.7127 -0.2648 -0.7572 O.3 1 <0> -0.5395 15 O6 1.3009 2.0917 0.7792 O.3 1 <0> -0.5635 16 H4 -0.4473 2.0508 -0.3210 H 1 <0> 0.0530 17 H5 -0.6448 1.8748 1.4392 H 1 <0> 0.0677 18 H6 -3.0291 -2.1443 2.1874 H 1 <0> 0.0749 19 H7 -3.2882 -3.6003 1.1968 H 1 <0> 0.0560 20 H8 -3.2780 -4.1028 3.5320 H 1 <0> 0.3871 21 H9 -1.3376 -4.5681 0.0887 H 1 <0> 0.3836 22 H10 -1.6934 -0.6147 2.3470 H 1 <0> 0.3841 23 H11 0.3236 0.0933 -1.5668 H 1 <0> 0.3806 24 H12 1.3577 3.0516 0.8816 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC12496465 55 54 0 0 0 SMALL USER_CHARGES (Z,12R,13S)-12,13-dihydroxyoctadec-9-enoic acid @ATOM 1 C1 0.0981 2.4871 -3.6351 C.3 1 <0> -0.1537 2 C2 0.6549 1.7727 -2.4020 C.3 1 <0> -0.1261 3 C3 -0.0853 2.2577 -1.1539 C.3 1 <0> -0.1202 4 C4 0.4716 1.5433 0.0791 C.3 1 <0> -0.1170 5 C5 -0.2686 2.0283 1.3272 C.3 1 <0> -0.1482 6 C6 0.2883 1.3139 2.5603 C.3 1 <0> 0.0759 7 H1 1.3670 1.4620 2.6097 H 1 <0> 0.0983 8 C7 -0.3636 1.8878 3.8200 C.3 1 <0> 0.0833 9 H2 -1.4423 1.7396 3.7705 H 1 <0> 0.0982 10 C8 0.1933 1.1734 5.0530 C.3 1 <0> -0.1304 11 C9 -0.5358 1.6511 6.2824 C.2 1 <0> -0.1617 12 C10 -1.0735 0.7835 7.1035 C.2 1 <0> -0.1525 13 C11 -0.8206 -0.6900 6.9143 C.3 1 <0> -0.1029 14 C12 -0.2889 -1.2878 8.2185 C.3 1 <0> -0.1134 15 C13 -0.0321 -2.7838 8.0265 C.3 1 <0> -0.1191 16 C14 0.4996 -3.3815 9.3306 C.3 1 <0> -0.1193 17 C15 0.7564 -4.8776 9.1386 C.3 1 <0> -0.1197 18 C16 1.2881 -5.4753 10.4428 C.3 1 <0> -0.0988 19 C17 1.5449 -6.9713 10.2507 C.3 1 <0> -0.1582 20 C18 2.0687 -7.5601 11.5353 C.2 1 <0> 0.4569 21 O1 2.2210 -6.8554 12.5049 O.co2 1 <0> -0.6427 22 O2 -0.0782 3.2851 3.9096 O.3 1 <0> -0.5546 23 O3 0.0029 -0.0834 2.4706 O.3 1 <0> -0.5523 24 H3 0.2367 3.5627 -3.5254 H 1 <0> 0.0528 25 H4 0.6254 2.1416 -4.5242 H 1 <0> 0.0530 26 H5 -0.9647 2.2660 -3.7340 H 1 <0> 0.0530 27 H6 1.7177 1.9938 -2.3030 H 1 <0> 0.0603 28 H7 0.5163 0.6972 -2.5117 H 1 <0> 0.0611 29 H8 -1.1480 2.0366 -1.2529 H 1 <0> 0.0597 30 H9 0.0534 3.3333 -1.0442 H 1 <0> 0.0597 31 H10 0.3329 0.4678 -0.0305 H 1 <0> 0.0677 32 H11 1.5343 1.7644 0.1781 H 1 <0> 0.0597 33 H12 -0.1299 3.1039 1.4369 H 1 <0> 0.0784 34 H13 -1.3314 1.8072 1.2283 H 1 <0> 0.0641 35 H14 0.0546 0.0978 4.9433 H 1 <0> 0.0960 36 H15 1.2560 1.3945 5.1520 H 1 <0> 0.0708 37 H16 -0.6150 2.7087 6.4864 H 1 <0> 0.1098 38 H17 -1.6981 1.1243 7.9160 H 1 <0> 0.1077 39 H18 -1.7517 -1.1862 6.6403 H 1 <0> 0.0680 40 H19 -0.0856 -0.8338 6.1225 H 1 <0> 0.0758 41 H20 0.6421 -0.7916 8.4926 H 1 <0> 0.0609 42 H21 -1.0240 -1.1440 9.0104 H 1 <0> 0.0610 43 H22 -0.9632 -3.2800 7.7524 H 1 <0> 0.0596 44 H23 0.7030 -2.9276 7.2346 H 1 <0> 0.0596 45 H24 1.4307 -2.8853 9.6047 H 1 <0> 0.0597 46 H25 -0.2355 -3.2378 10.1225 H 1 <0> 0.0597 47 H26 -0.1747 -5.3737 8.8646 H 1 <0> 0.0555 48 H27 1.4915 -5.0213 8.3467 H 1 <0> 0.0556 49 H28 2.2192 -4.9791 10.7168 H 1 <0> 0.0583 50 H29 0.5531 -5.3315 11.2346 H 1 <0> 0.0583 51 H30 0.6139 -7.4675 9.9767 H 1 <0> 0.0612 52 H31 2.2800 -7.1151 9.4588 H 1 <0> 0.0612 53 H32 0.8653 3.4916 3.9572 H 1 <0> 0.3747 54 H33 -0.9406 -0.2899 2.4230 H 1 <0> 0.3754 55 O4 2.3660 -8.8673 11.6023 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 1 21 8 10 1 22 8 22 1 23 10 11 1 24 10 35 1 25 10 36 1 26 11 12 2 27 11 37 1 28 12 13 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 55 1 53 22 53 1 54 23 54 1 @MOLECULE ZINC12496469 56 55 0 0 0 SMALL USER_CHARGES (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid @ATOM 1 C1 0.0111 1.0724 2.5063 C.3 1 <0> -0.1538 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1260 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1203 4 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1174 5 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1459 6 C6 -0.7766 1.6061 -3.7298 C.3 1 <0> 0.0790 7 H1 -0.8691 2.6910 -3.6795 H 1 <0> 0.1060 8 C7 0.0071 1.2188 -4.9856 C.3 1 <0> 0.1056 9 H2 0.9658 1.7374 -4.9899 H 1 <0> 0.1061 10 C8 -0.7807 1.6090 -6.2096 C.2 1 <0> -0.1831 11 C9 -0.2744 2.4550 -7.0722 C.2 1 <0> -0.1726 12 C10 -1.0621 2.8452 -8.2962 C.3 1 <0> 0.1328 13 H3 -0.5464 2.4904 -9.1885 H 1 <0> 0.1089 14 C11 -1.1928 4.3685 -8.3544 C.3 1 <0> -0.1450 15 C12 -1.8832 4.7717 -9.6589 C.3 1 <0> -0.1169 16 C13 -2.0139 6.2949 -9.7171 C.3 1 <0> -0.1188 17 C14 -2.7043 6.6981 -11.0216 C.3 1 <0> -0.1192 18 C15 -2.8350 8.2214 -11.0798 C.3 1 <0> -0.1196 19 C16 -3.5254 8.6246 -12.3843 C.3 1 <0> -0.0990 20 C17 -3.6561 10.1479 -12.4424 C.3 1 <0> -0.1581 21 C18 -4.3361 10.5450 -13.7273 C.2 1 <0> 0.4568 22 O1 -4.6808 9.6967 -14.5156 O.co2 1 <0> -0.6423 23 O2 -2.3631 2.2575 -8.2326 O.3 1 <0> -0.5563 24 O3 0.2292 -0.1928 -4.9920 O.3 1 <0> -0.5512 25 O4 -2.0783 1.0188 -3.7808 O.3 1 <0> -0.5524 26 H4 1.0337 1.4497 2.4986 H 1 <0> 0.0530 27 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0532 28 H6 0.0259 -0.0175 2.5003 H 1 <0> 0.0529 29 H7 -0.7436 2.6691 1.2728 H 1 <0> 0.0606 30 H8 -1.7514 1.2020 1.2746 H 1 <0> 0.0609 31 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0601 32 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0598 33 H11 -1.7753 1.2154 -1.2238 H 1 <0> 0.0679 34 H12 -0.7675 2.6825 -1.2255 H 1 <0> 0.0603 35 H13 0.9860 1.4765 -2.4981 H 1 <0> 0.0710 36 H14 -0.0218 0.0093 -2.4963 H 1 <0> 0.0715 37 H15 -1.7626 1.1912 -6.3756 H 1 <0> 0.1258 38 H16 0.7076 2.8728 -6.9061 H 1 <0> 0.1156 39 H17 -1.7853 4.7149 -7.5076 H 1 <0> 0.0657 40 H18 -0.2016 4.8200 -8.3133 H 1 <0> 0.0717 41 H19 -1.2907 4.4252 -10.5057 H 1 <0> 0.0612 42 H20 -2.8744 4.3201 -9.7000 H 1 <0> 0.0684 43 H21 -2.6064 6.6414 -8.8703 H 1 <0> 0.0584 44 H22 -1.0227 6.7465 -9.6760 H 1 <0> 0.0582 45 H23 -2.1118 6.3517 -11.8683 H 1 <0> 0.0600 46 H24 -3.6955 6.2466 -11.0627 H 1 <0> 0.0605 47 H25 -3.4275 8.5679 -10.2330 H 1 <0> 0.0552 48 H26 -1.8438 8.6730 -11.0386 H 1 <0> 0.0551 49 H27 -2.9329 8.2782 -13.2310 H 1 <0> 0.0585 50 H28 -4.5166 8.1730 -12.4254 H 1 <0> 0.0586 51 H29 -4.2486 10.4943 -11.5957 H 1 <0> 0.0611 52 H30 -2.6649 10.5994 -12.4013 H 1 <0> 0.0610 53 H31 -2.8802 2.5292 -7.4620 H 1 <0> 0.3747 54 H32 -0.5824 -0.7187 -4.9886 H 1 <0> 0.3723 55 H33 -2.0726 0.0530 -3.8269 H 1 <0> 0.3700 56 O5 -4.5588 11.8411 -13.9960 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 25 1 20 8 9 1 21 8 10 1 22 8 24 1 23 10 11 2 24 10 37 1 25 11 12 1 26 11 38 1 27 12 13 1 28 12 14 1 29 12 23 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 17 1 37 16 43 1 38 16 44 1 39 17 18 1 40 17 45 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 56 1 53 23 53 1 54 24 54 1 55 25 55 1 @MOLECULE ZINC06361277 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4275 0.0099 C.3 1 <0> 0.0194 2 C2 1.4128 1.9238 -0.0011 C.2 1 <0> 0.3093 3 O1 1.7708 2.7783 -0.7757 O.2 1 <0> -0.4244 4 C3 2.3799 1.3130 0.9923 C.3 1 <0> 0.0287 5 H1 3.4001 1.5997 0.7374 H 1 <0> 0.0905 6 C4 2.2353 -0.2127 0.9166 C.3 1 <0> 0.0878 7 H2 2.8104 -0.6737 1.7196 H 1 <0> 0.0907 8 C5 0.7576 -0.5821 1.0677 C.3 1 <0> 0.0950 9 H3 0.3858 -0.2060 2.0208 H 1 <0> 0.0952 10 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3415 11 C6 0.6073 -2.1042 1.0281 C.3 1 <0> 0.0866 12 O3 -0.7538 -2.4553 1.2851 O.3 1 <0> -0.5673 13 O4 2.7193 -0.6767 -0.3453 O.3 1 <0> -0.5414 14 O5 2.0666 1.7642 2.3115 O.3 1 <0> -0.5377 15 H4 -0.5225 1.7829 0.9080 H 1 <0> 0.0930 16 H5 -0.5395 1.7925 -0.8745 H 1 <0> 0.1248 17 H6 0.8981 -2.4725 0.0443 H 1 <0> 0.0660 18 H7 1.2478 -2.5524 1.7877 H 1 <0> 0.0640 19 H8 -0.9230 -3.4074 1.2754 H 1 <0> 0.3842 20 H9 3.6496 -0.4704 -0.5098 H 1 <0> 0.3845 21 H10 2.1168 2.7236 2.4214 H 1 <0> 0.3926 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 1 11 6 8 1 12 6 13 1 13 8 9 1 14 8 10 1 15 8 11 1 16 11 12 1 17 11 17 1 18 11 18 1 19 12 19 1 20 13 20 1 21 14 21 1 @MOLECULE ZINC00388095 12 12 0 0 0 SMALL USER_CHARGES 1,3-dichlorobenzene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0934 2 C2 -1.2190 1.7503 0.0173 C.ar 1 <0> -0.1068 3 C3 -1.2384 3.1337 0.0307 C.ar 1 <0> -0.0250 4 C4 -0.0501 3.8419 0.0236 C.ar 1 <0> -0.1045 5 C5 1.1570 3.1663 0.0085 C.ar 1 <0> -0.0250 6 C6 1.1751 1.7829 0.0004 C.ar 1 <0> -0.1068 7 Cl1 2.6487 4.0542 0.0002 Cl 1 <0> -0.0551 8 Cl2 -2.7536 3.9806 0.0497 Cl 1 <0> -0.0551 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1440 10 H2 -2.1467 1.1973 0.0187 H 1 <0> 0.1413 11 H3 -0.0647 4.9218 0.0303 H 1 <0> 0.1448 12 H4 2.1174 1.2553 -0.0114 H 1 <0> 0.1413 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 12 1 @MOLECULE ZINC12496482 32 33 0 0 0 SMALL USER_CHARGES 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-pyrimidine-2,4-dione @ATOM 1 C1 -1.2964 2.0564 0.0193 C.3 1 <0> 0.0778 2 N1 -0.0162 1.3442 0.0094 N.am 1 <0> -0.5558 3 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5478 4 O1 -1.0408 -0.6329 0.0082 O.2 1 <0> -0.5147 5 C3 1.2449 -0.6819 -0.0135 C.2 1 <0> -0.3069 6 C4 2.3864 0.0392 -0.0205 C.2 1 <0> 0.2105 7 N2 2.3245 1.4061 -0.0125 N.am 1 <0> -0.5212 8 C5 1.1370 2.0383 0.0021 C.2 1 <0> 0.7000 9 O2 1.1050 3.2537 0.0086 O.2 1 <0> -0.5371 10 C6 3.5630 2.1887 -0.0206 C.3 1 <0> 0.3105 11 H1 3.3452 3.2485 -0.1527 H 1 <0> 0.1431 12 C7 4.3649 1.9549 1.2850 C.3 1 <0> 0.0711 13 H2 4.0317 2.6309 2.0725 H 1 <0> 0.1039 14 C8 5.8099 2.2913 0.8428 C.3 1 <0> 0.0484 15 H3 6.5165 1.5855 1.2793 H 1 <0> 0.0917 16 C9 5.7792 2.1450 -0.6909 C.3 1 <0> 0.0550 17 H4 6.0024 3.1037 -1.1592 H 1 <0> 0.0968 18 O3 4.4555 1.7173 -1.0530 O.3 1 <0> -0.3548 19 C10 6.8036 1.0987 -1.1343 C.3 1 <0> 0.0783 20 O4 6.8508 1.0533 -2.5618 O.3 1 <0> -0.5635 21 O5 6.1477 3.6293 1.2137 O.3 1 <0> -0.5479 22 O6 4.2643 0.5937 1.7085 O.3 1 <0> -0.5432 23 H5 -2.1135 1.3350 0.0193 H 1 <0> 0.1038 24 H6 -1.3599 2.6772 0.9130 H 1 <0> 0.0792 25 H7 -1.3683 2.6869 -0.8669 H 1 <0> 0.0793 26 H8 1.2795 -1.7613 -0.0192 H 1 <0> 0.1724 27 H9 3.3438 -0.4605 -0.0319 H 1 <0> 0.1821 28 H10 7.7867 1.3656 -0.7466 H 1 <0> 0.0636 29 H11 6.5143 0.1209 -0.7491 H 1 <0> 0.0604 30 H12 7.4808 0.4099 -2.9143 H 1 <0> 0.3856 31 H13 7.0428 3.8935 0.9607 H 1 <0> 0.3919 32 H14 4.7496 0.3979 2.5216 H 1 <0> 0.3920 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 am 6 2 3 am 7 3 4 2 8 3 5 1 9 5 6 2 10 5 26 1 11 6 7 1 12 6 27 1 13 7 8 am 14 7 10 1 15 8 9 2 16 10 11 1 17 10 18 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 22 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 33 22 32 1 @MOLECULE ZINC05140888 45 47 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,5S)-1-methyl-2-oxo-5-(3-pyridyl)pyrrolidin-3-yl]oxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.4542 1.4941 -0.0044 C.3 1 <0> 0.0955 2 N1 1.0769 1.9934 0.0025 N.am 1 <0> -0.6221 3 C2 0.7114 3.4148 0.0030 C.3 1 <0> 0.1834 4 H1 0.8196 3.8325 -0.9980 H 1 <0> 0.0925 5 C3 -0.7678 3.4598 0.4461 C.3 1 <0> -0.1205 6 C4 -1.2661 2.0581 0.0186 C.3 1 <0> 0.0662 7 H2 -1.9834 1.6721 0.7429 H 1 <0> 0.0990 8 C5 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4878 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4473 10 O2 -1.8477 2.1071 -1.2858 O.3 1 <0> -0.3443 11 C6 -2.8229 1.0905 -1.5259 C.3 1 <0> 0.2158 12 H3 -3.5908 1.1338 -0.7536 H 1 <0> 0.0616 13 C7 -3.4652 1.3129 -2.8976 C.3 1 <0> 0.1039 14 H4 -2.6924 1.3103 -3.6664 H 1 <0> 0.0794 15 C8 -4.4653 0.1860 -3.1732 C.3 1 <0> 0.1259 16 H5 -5.2651 0.2192 -2.4334 H 1 <0> 0.0693 17 C9 -3.7391 -1.1597 -3.0827 C.3 1 <0> 0.0686 18 H6 -2.9720 -1.2123 -3.8552 H 1 <0> 0.0661 19 C10 -3.0863 -1.2866 -1.7038 C.3 1 <0> 0.0249 20 H7 -3.8577 -1.2748 -0.9338 H 1 <0> 0.0676 21 O3 -2.1916 -0.1913 -1.4991 O.3 1 <0> -0.3446 22 C11 -2.3202 -2.5822 -1.6278 C.2 1 <0> 0.4716 23 O4 -1.1179 -2.5670 -1.5091 O.co2 1 <0> -0.5862 24 O5 -4.6772 -2.2219 -3.2665 O.3 1 <0> -0.5672 25 O6 -5.0158 0.3449 -4.4823 O.3 1 <0> -0.5527 26 O7 -4.1451 2.5697 -2.9083 O.3 1 <0> -0.5474 27 C12 1.5718 4.1741 0.9799 C.ar 1 <0> -0.1461 28 C13 2.0259 5.4479 0.6729 C.ar 1 <0> -0.0621 29 C14 2.8147 6.1088 1.6018 C.ar 1 <0> -0.1728 30 C15 3.1202 5.4806 2.7945 C.ar 1 <0> 0.0969 31 N2 2.6707 4.2682 3.0527 N.ar 1 <0> -0.4835 32 C16 1.9134 3.6121 2.1951 C.ar 1 <0> 0.1175 33 H8 2.4455 0.4041 -0.0033 H 1 <0> 0.0877 34 H9 2.9661 1.8524 -0.8975 H 1 <0> 0.0569 35 H10 2.9757 1.8542 0.8824 H 1 <0> 0.0551 36 H11 -0.8480 3.5940 1.5248 H 1 <0> 0.0973 37 H12 -1.3101 4.2430 -0.0838 H 1 <0> 0.1049 38 H13 -4.2855 -3.1048 -3.2214 H 1 <0> 0.4054 39 H14 -5.6586 -0.3359 -4.7240 H 1 <0> 0.3867 40 H15 -3.5714 3.3288 -2.7360 H 1 <0> 0.3818 41 H16 1.7708 5.9142 -0.2673 H 1 <0> 0.1374 42 H17 3.1856 7.1021 1.3962 H 1 <0> 0.1360 43 H18 3.7339 5.9888 3.5236 H 1 <0> 0.1551 44 H19 1.5597 2.6224 2.4438 H 1 <0> 0.1546 45 O8 -2.9735 -3.7530 -1.6920 O.co2 1 <0> -0.7555 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 27 1 10 5 6 1 11 5 36 1 12 5 37 1 13 6 7 1 14 6 8 1 15 6 10 1 16 8 9 2 17 10 11 1 18 11 12 1 19 11 21 1 20 11 13 1 21 13 14 1 22 13 15 1 23 13 26 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 2 34 22 45 1 35 24 38 1 36 25 39 1 37 26 40 1 38 27 32 ar 39 27 28 ar 40 28 29 ar 41 28 41 1 42 29 30 ar 43 29 42 1 44 30 31 ar 45 30 43 1 46 31 32 ar 47 32 44 1 @MOLECULE ZINC08613011 19 20 0 0 0 SMALL USER_CHARGES 2-amino-7-methyl-1H-purin-6-one @ATOM 1 C1 -6.0081 3.6866 0.0519 C.3 1 <0> 0.0734 2 N1 -4.5622 3.9221 0.0458 N.pl3 1 <0> -0.4300 3 C2 -3.9454 5.1218 0.0491 C.2 1 <0> 0.2670 4 N2 -2.6498 4.9578 0.0416 N.2 1 <0> -0.4946 5 C3 -2.3565 3.6465 0.0330 C.2 1 <0> 0.3379 6 C4 -3.5736 2.9575 0.0355 C.2 1 <0> -0.1970 7 C5 -3.5626 1.5525 0.0278 C.2 1 <0> 0.5939 8 O1 -4.6056 0.9199 0.0302 O.2 1 <0> -0.5411 9 N3 -2.3688 0.9185 0.0183 N.am 1 <0> -0.6684 10 H1 -2.3299 -0.1808 0.0118 H 1 <0> 0.4435 11 C6 -1.2094 1.6361 0.0167 C.2 1 <0> 0.6457 12 N4 -1.2048 2.9483 0.0292 N.2 1 <0> -0.5643 13 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8486 14 H2 -6.5367 4.6513 0.0599 H 1 <0> 0.0972 15 H3 -6.2820 3.1110 0.9483 H 1 <0> 0.0853 16 H4 -6.2912 3.1208 -0.8479 H 1 <0> 0.0853 17 H5 -4.4489 6.0772 0.0566 H 1 <0> 0.2241 18 H6 0.9340 1.5287 0.0060 H 1 <0> 0.4551 19 H7 0.0038 -0.1341 0.0014 H 1 <0> 0.4357 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 17 1 9 4 5 1 10 5 12 1 11 5 6 2 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 11 1 17 11 12 2 18 11 13 1 19 13 18 1 20 13 19 1 @MOLECULE ZINC04096945 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1245 2 C2 1.1697 2.0917 0.0021 C.ar 1 <0> -0.0675 3 C3 2.3792 1.4226 -0.0135 C.ar 1 <0> -0.0864 4 C4 2.4066 0.0362 -0.0217 C.ar 1 <0> 0.0938 5 C5 1.2160 -0.6806 -0.0137 C.ar 1 <0> 0.0669 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0965 7 O1 -1.1658 -0.7009 0.0099 O.3 1 <0> -0.4879 8 O2 1.2387 -2.0413 -0.0217 O.3 1 <0> -0.4804 9 O3 3.5971 -0.6212 -0.0380 O.3 1 <0> -0.4824 10 C7 1.1446 3.5984 0.0105 C.3 1 <0> 0.1514 11 H1 0.2116 3.9442 0.4555 H 1 <0> 0.1073 12 C8 1.2498 4.1207 -1.4298 C.3 1 <0> 0.0428 13 H2 0.3938 3.7794 -2.0119 H 1 <0> 0.1043 14 C9 1.2549 5.6372 -1.3585 C.2 1 <0> 0.3743 15 O4 0.6483 6.3157 -2.1616 O.2 1 <0> -0.4203 16 C10 2.0302 6.2406 -0.2690 C.ar 1 <0> -0.2921 17 C11 2.3072 7.6168 -0.2638 C.ar 1 <0> 0.2240 18 C12 3.0302 8.1624 0.7818 C.ar 1 <0> -0.2207 19 C13 3.4789 7.3502 1.8163 C.ar 1 <0> 0.2016 20 C14 3.2128 5.9870 1.8135 C.ar 1 <0> -0.2014 21 C15 2.4932 5.4202 0.7763 C.ar 1 <0> 0.2204 22 O5 2.2468 4.0890 0.7733 O.3 1 <0> -0.2869 23 O6 4.1847 7.8944 2.8392 O.3 1 <0> -0.4894 24 O7 1.8697 8.4055 -1.2765 O.3 1 <0> -0.4790 25 O8 2.4614 3.6562 -2.0285 O.3 1 <0> -0.5255 26 H3 -0.9596 1.9089 0.0260 H 1 <0> 0.1401 27 H4 3.3040 1.9803 -0.0197 H 1 <0> 0.1460 28 H5 -1.5123 -0.8977 -0.8712 H 1 <0> 0.3968 29 H6 1.2542 -2.4396 0.8593 H 1 <0> 0.3919 30 H7 3.9506 -0.8164 0.8407 H 1 <0> 0.3913 31 H8 3.2463 9.2204 0.7940 H 1 <0> 0.1470 32 H9 3.5689 5.3674 2.6233 H 1 <0> 0.1499 33 H10 3.6377 8.1983 3.5765 H 1 <0> 0.4035 34 H11 0.9920 8.7837 -1.1295 H 1 <0> 0.4036 35 H12 2.5880 3.9519 -2.9405 H 1 <0> 0.3909 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 28 1 14 8 29 1 15 9 30 1 16 10 11 1 17 10 22 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 25 1 22 14 15 2 23 14 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 24 1 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 23 1 32 20 21 ar 33 20 32 1 34 21 22 1 35 23 33 1 36 24 34 1 37 25 35 1 @MOLECULE ZINC00388208 12 12 0 0 0 SMALL USER_CHARGES 1,2,4-trichlorobenzene @ATOM 1 C1 1.2083 -0.6791 -0.0131 C.ar 1 <0> -0.0935 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0853 3 C3 -0.0167 1.3788 0.0096 C.ar 1 <0> -0.0304 4 C4 1.1733 2.0873 0.0021 C.ar 1 <0> -0.0219 5 C5 2.3796 1.4115 -0.0131 C.ar 1 <0> -0.0918 6 C6 2.3972 0.0280 -0.0207 C.ar 1 <0> -0.0229 7 Cl1 3.9115 -0.8206 -0.0391 Cl 1 <0> -0.0450 8 Cl2 1.1505 3.8231 0.0116 Cl 1 <0> -0.0328 9 Cl3 -1.5316 2.2265 0.0214 Cl 1 <0> -0.0364 10 H1 1.2224 -1.7590 -0.0194 H 1 <0> 0.1514 11 H2 -0.9258 -0.5566 0.0076 H 1 <0> 0.1543 12 H3 3.3079 1.9634 -0.0193 H 1 <0> 0.1543 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 @MOLECULE ZINC00586491 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.9636 0.6246 3.5117 C.3 1 <0> -0.2078 2 C2 0.8177 -0.3211 2.3475 C.2 1 <0> 0.3580 3 O1 1.7994 -0.7930 1.8261 O.2 1 <0> -0.4449 4 C3 -0.5534 -0.6780 1.8339 C.3 1 <0> -0.1357 5 H1 -1.3248 -0.3117 2.5113 H 1 <0> 0.0932 6 C4 -0.7674 -0.1157 0.4021 C.3 1 <0> -0.1066 7 C5 -1.5784 -1.1855 -0.3709 C.3 1 <0> -0.1118 8 C6 -1.8793 -2.2780 0.6496 C.3 1 <0> -0.0831 9 H2 -2.8036 -2.0437 1.1777 H 1 <0> 0.0704 10 C7 -0.6809 -2.1928 1.6352 C.3 1 <0> -0.0460 11 C8 -1.0651 -2.9884 2.8701 C.3 1 <0> -0.1388 12 C9 -1.2082 -4.4561 2.4379 C.3 1 <0> 0.1128 13 H3 -1.5138 -5.0517 3.2981 H 1 <0> 0.0562 14 C10 -2.2413 -4.6197 1.3272 C.3 1 <0> -0.0582 15 H4 -3.2261 -4.3653 1.7190 H 1 <0> 0.0788 16 C11 -1.9358 -3.6993 0.1249 C.3 1 <0> -0.0753 17 H5 -0.9795 -3.9689 -0.3234 H 1 <0> 0.0990 18 C12 -3.0638 -3.8296 -0.9024 C.3 1 <0> -0.1142 19 C13 -3.0651 -5.2507 -1.4701 C.3 1 <0> -0.0963 20 C14 -3.1693 -6.2355 -0.3197 C.2 1 <0> -0.0150 21 C15 -4.0820 -7.2021 -0.4119 C.2 1 <0> -0.2486 22 C16 -4.2153 -8.1909 0.6635 C.2 1 <0> 0.3886 23 O2 -5.2339 -8.8310 0.8206 O.2 1 <0> -0.4596 24 C17 -3.0117 -8.3705 1.5681 C.3 1 <0> -0.1664 25 C18 -2.5705 -6.9806 2.0240 C.3 1 <0> -0.1034 26 C19 -2.2530 -6.0804 0.8603 C.3 1 <0> -0.0257 27 C20 -0.8408 -6.4381 0.3926 C.3 1 <0> -0.1364 28 O3 0.0563 -4.9292 1.9695 O.3 1 <0> -0.5422 29 C21 0.5859 -2.7562 0.9882 C.3 1 <0> -0.1385 30 H6 2.0210 0.7613 3.7384 H 1 <0> 0.0800 31 H7 0.5195 1.5867 3.2562 H 1 <0> 0.0912 32 H8 0.4559 0.2099 4.3825 H 1 <0> 0.0896 33 H9 -1.3275 0.8183 0.4467 H 1 <0> 0.0688 34 H10 0.1948 0.0474 -0.0835 H 1 <0> 0.0693 35 H11 -2.5061 -0.7560 -0.7490 H 1 <0> 0.0666 36 H12 -0.9856 -1.5886 -1.1920 H 1 <0> 0.0689 37 H13 -0.2859 -2.8985 3.6270 H 1 <0> 0.0660 38 H14 -2.0128 -2.6240 3.2665 H 1 <0> 0.0732 39 H15 -4.0206 -3.6292 -0.4202 H 1 <0> 0.0644 40 H16 -2.9053 -3.1150 -1.7101 H 1 <0> 0.0723 41 H17 -3.9176 -5.3769 -2.1375 H 1 <0> 0.0769 42 H18 -2.1397 -5.4260 -2.0187 H 1 <0> 0.0850 43 H19 -4.7236 -7.2577 -1.2789 H 1 <0> 0.1327 44 H20 -3.2853 -8.9746 2.4331 H 1 <0> 0.0910 45 H21 -2.2040 -8.8537 1.0183 H 1 <0> 0.1003 46 H22 -3.3724 -6.5265 2.6061 H 1 <0> 0.0625 47 H23 -1.6867 -7.0774 2.6545 H 1 <0> 0.0846 48 H24 -0.2131 -6.6469 1.2590 H 1 <0> 0.0894 49 H25 -0.8823 -7.3197 -0.2470 H 1 <0> 0.0387 50 H26 -0.4209 -5.6024 -0.1673 H 1 <0> 0.0663 51 H27 0.7605 -4.8898 2.6310 H 1 <0> 0.3665 52 H28 1.3677 -2.8505 1.7419 H 1 <0> 0.0527 53 H29 0.3714 -3.7365 0.5627 H 1 <0> 0.0926 54 H30 0.9212 -2.0831 0.1992 H 1 <0> 0.0481 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 16 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 14 1 26 12 28 1 27 14 15 1 28 14 26 1 29 14 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 39 1 34 18 40 1 35 19 20 1 36 19 41 1 37 19 42 1 38 20 26 1 39 20 21 2 40 21 22 1 41 21 43 1 42 22 23 2 43 22 24 1 44 24 25 1 45 24 44 1 46 24 45 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 27 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC01841100 16 15 0 0 0 SMALL USER_CHARGES 3-methylaminopropanoic acid @ATOM 1 C1 -4.8898 0.7070 0.0291 C.3 1 <0> -0.0404 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0112 3 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1916 4 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4633 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6311 6 H1 -4.8445 0.0845 -0.8645 H 1 <0> 0.1191 7 H2 -4.8361 0.0749 0.9154 H 1 <0> 0.1191 8 H3 -5.8265 1.2643 0.0366 H 1 <0> 0.1172 9 H4 -2.4168 0.3088 -0.8748 H 1 <0> 0.1302 10 H5 -2.4084 0.2992 0.9051 H 1 <0> 0.1302 11 H6 -1.3915 2.5607 0.9126 H 1 <0> 0.0877 12 H7 -1.4000 2.5704 -0.8673 H 1 <0> 0.0878 13 N1 -3.7618 1.6576 0.0289 N.4 1 <0> -0.5208 14 H8 -3.8123 2.2434 0.8706 H 1 <0> 0.4289 15 H9 -3.8203 2.2523 -0.8060 H 1 <0> 0.4289 16 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7395 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 13 1 5 2 3 1 6 2 9 1 7 2 10 1 8 2 13 1 9 3 4 1 10 3 11 1 11 3 12 1 12 4 5 2 13 4 16 1 14 13 14 1 15 13 15 1 @MOLECULE ZINC13523661 18 18 0 0 0 SMALL USER_CHARGES (Z)-3-phenylprop-2-enal @ATOM 1 C1 2.3982 5.3840 0.1158 C.ar 1 <0> -0.1035 2 C2 1.2004 6.0433 0.3318 C.ar 1 <0> -0.1205 3 C3 0.0135 5.3420 0.3322 C.ar 1 <0> -0.0922 4 C4 0.0219 3.9599 0.1134 C.ar 1 <0> -0.0935 5 C5 1.2375 3.3002 -0.0989 C.ar 1 <0> -0.1068 6 C6 2.4152 4.0170 -0.1014 C.ar 1 <0> -0.1204 7 C7 -1.2392 3.2041 0.1127 C.2 1 <0> -0.0114 8 C8 -1.3769 2.1181 -0.6834 C.2 1 <0> -0.2520 9 C9 -0.3792 1.8068 -1.6302 C.2 1 <0> 0.3466 10 O1 -0.4504 0.7779 -2.2713 O.2 1 <0> -0.4663 11 H1 3.3245 5.9392 0.1163 H 1 <0> 0.1274 12 H2 1.1957 7.1100 0.5008 H 1 <0> 0.1288 13 H3 -0.9203 5.8580 0.5005 H 1 <0> 0.1301 14 H4 1.2528 2.2330 -0.2640 H 1 <0> 0.1278 15 H5 3.3538 3.5100 -0.2695 H 1 <0> 0.1296 16 H6 -2.0557 3.5153 0.7474 H 1 <0> 0.1378 17 H7 -2.2509 1.4900 -0.5937 H 1 <0> 0.1395 18 H8 0.4459 2.4855 -1.7881 H 1 <0> 0.0991 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC12428336 29 30 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 -3.4335 5.6748 0.0504 C.ar 1 <0> 0.1521 2 C2 -4.6551 5.0087 0.0532 C.ar 1 <0> 0.0518 3 N1 -4.6994 3.6915 0.0458 N.ar 1 <0> -0.3333 4 C3 -3.5689 2.9981 0.0358 C.ar 1 <0> -0.0712 5 C4 -3.5626 1.5251 0.0277 C.2 1 <0> 0.5855 6 O1 -4.6001 0.8892 0.0292 O.2 1 <0> -0.4771 7 N2 -2.3595 0.9056 0.0182 N.am 1 <0> -0.6795 8 H1 -2.3067 -0.1931 0.0116 H 1 <0> 0.4459 9 C5 -1.2073 1.6349 0.0167 C.2 1 <0> 0.6719 10 N3 -1.1895 2.9450 0.0290 N.2 1 <0> -0.5865 11 C6 -2.3243 3.6686 0.0330 C.ar 1 <0> 0.3685 12 N4 -2.2999 5.0020 0.0409 N.ar 1 <0> -0.4450 13 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8386 14 C7 -5.9378 5.7996 0.0641 C.3 1 <0> 0.1925 15 H2 -5.7240 6.8784 0.0401 H 1 <0> 0.0833 16 C8 -6.8121 5.3698 -1.1156 C.3 1 <0> 0.0937 17 H3 -7.0103 4.2881 -1.0918 H 1 <0> 0.0765 18 C9 -8.1144 6.1728 -1.1045 C.3 1 <0> 0.0523 19 O2 -8.9795 5.6916 -2.1350 O.3 1 <0> -0.6007 20 O3 -6.1139 5.6114 -2.3388 O.3 1 <0> -0.5930 21 O4 -6.6360 5.5580 1.2873 O.3 1 <0> -0.5769 22 H4 -3.4138 6.7546 0.0565 H 1 <0> 0.1809 23 H5 0.9340 1.5287 0.0060 H 1 <0> 0.4593 24 H6 0.0038 -0.1341 0.0014 H 1 <0> 0.4396 25 H7 -8.6078 6.0577 -0.1281 H 1 <0> 0.0503 26 H8 -7.8914 7.2356 -1.2796 H 1 <0> 0.0533 27 H9 -9.9686 6.1501 -2.2814 H 1 <0> 0.4152 28 H10 -6.5871 5.3636 -3.3004 H 1 <0> 0.4177 29 H11 -7.6002 6.0522 1.4771 H 1 <0> 0.4112 @BOND 1 1 12 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 11 ar 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 9 1 13 9 10 2 14 9 13 1 15 10 11 1 16 11 12 ar 17 13 23 1 18 13 24 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 20 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 21 29 1 @MOLECULE ZINC12496497 17 17 0 0 0 SMALL USER_CHARGES 2-(3-methylimidazol-4-yl)acetic acid @ATOM 1 C1 1.4110 4.3881 0.0110 C.3 1 <0> 0.0760 2 N1 0.5992 3.1686 0.0125 N.pl3 1 <0> -0.4590 3 C2 -0.7496 3.1039 0.0246 C.2 1 <0> 0.1529 4 N2 -1.1084 1.8492 0.0167 N.2 1 <0> -0.4957 5 C3 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0394 6 C4 1.0662 1.8819 0.0020 C.2 1 <0> 0.0359 7 C5 2.5100 1.4504 -0.0138 C.3 1 <0> -0.0952 8 C6 2.9423 1.1946 -1.4346 C.2 1 <0> 0.4640 9 O1 2.1585 1.3471 -2.3413 O.co2 1 <0> -0.6265 10 H1 1.6029 4.6955 -1.0170 H 1 <0> 0.0749 11 H2 0.8763 5.1812 0.5336 H 1 <0> 0.0811 12 H3 2.3578 4.1949 0.5152 H 1 <0> 0.0818 13 H4 -1.4204 3.9503 0.0348 H 1 <0> 0.1970 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1619 15 H6 3.1289 2.2367 0.4184 H 1 <0> 0.0708 16 H7 2.6226 0.5370 0.5703 H 1 <0> 0.0906 17 O2 4.1983 0.7974 -1.6928 O.co2 1 <0> -0.7709 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 13 1 9 4 5 1 10 5 6 2 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC30726012 9 8 0 0 0 SMALL USER_CHARGES (Z)-1,3-dichloroprop-1-ene @ATOM 1 C1 -1.3309 2.0431 0.0195 C.3 1 <0> -0.0213 2 C2 -0.0157 1.3074 0.0092 C.2 1 <0> -0.1635 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0901 4 Cl1 -1.4894 -0.8924 0.0115 Cl 1 <0> -0.0846 5 Cl2 -1.3728 3.1798 1.4183 Cl 1 <0> -0.1706 6 H1 -1.4414 2.6097 -0.9168 H 1 <0> 0.1094 7 H2 -2.1549 1.3200 0.1099 H 1 <0> 0.1089 8 H3 0.9294 1.8703 0.0077 H 1 <0> 0.1506 9 H4 0.9621 -0.5411 -0.0101 H 1 <0> 0.1612 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 8 1 7 3 4 1 8 3 9 1 @MOLECULE ZINC01840995 23 22 0 0 0 SMALL USER_CHARGES hexane-1-sulfonic acid @ATOM 1 C1 -2.2813 7.2902 4.6253 C.3 1 <0> -0.1521 2 C2 -2.2081 5.7666 4.5066 C.3 1 <0> -0.1252 3 C3 -1.5668 5.3894 3.1697 C.3 1 <0> -0.1243 4 C4 -1.4935 3.8658 3.0510 C.3 1 <0> -0.1136 5 C5 -0.8522 3.4886 1.7141 C.3 1 <0> -0.1070 6 C6 -0.7790 1.9650 1.5954 C.3 1 <0> -0.6746 7 S1 -0.0186 1.5178 0.0104 S.o2 1 <0> 2.6409 8 O1 1.3503 1.8990 -0.0006 O.2 1 <0> -1.0567 9 O2 -0.8786 1.8746 -1.0630 O.2 1 <0> -1.0567 10 H1 -1.2756 7.7074 4.5742 H 1 <0> 0.0528 11 H2 -2.8823 7.6898 3.8084 H 1 <0> 0.0528 12 H3 -2.7382 7.5589 5.5777 H 1 <0> 0.0501 13 H4 -3.2138 5.3494 4.5576 H 1 <0> 0.0593 14 H5 -1.6071 5.3670 5.3234 H 1 <0> 0.0593 15 H6 -0.5610 5.8066 3.1186 H 1 <0> 0.0619 16 H7 -2.1677 5.7890 2.3528 H 1 <0> 0.0619 17 H8 -2.4993 3.4486 3.1021 H 1 <0> 0.0595 18 H9 -0.8925 3.4662 3.8679 H 1 <0> 0.0595 19 H10 0.1535 3.9058 1.6631 H 1 <0> 0.0681 20 H11 -1.4532 3.8882 0.8973 H 1 <0> 0.0680 21 H12 -1.7847 1.5478 1.6465 H 1 <0> 0.1034 22 H13 -0.1780 1.5654 2.4123 H 1 <0> 0.1034 23 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -1.0907 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 2 21 7 9 2 22 7 23 1 @MOLECULE ZINC05456939 49 49 0 0 0 SMALL USER_CHARGES 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 2.3314 3.7232 1.3741 C.3 1 <0> -0.1220 2 C2 1.5328 2.7434 0.5535 C.2 1 <0> -0.1238 3 C3 0.6730 3.2237 -0.3289 C.2 1 <0> -0.0794 4 C4 -0.1953 2.3628 -1.1995 C.3 1 <0> -0.0187 5 C5 0.3461 0.9321 -1.2325 C.3 1 <0> -0.1090 6 C6 0.5903 0.4701 0.2093 C.3 1 <0> -0.1208 7 C7 1.7540 1.2774 0.7881 C.3 1 <0> -0.0789 8 C8 -0.2120 2.9316 -2.6198 C.3 1 <0> -0.1365 9 C9 -1.6193 2.3535 -0.6401 C.3 1 <0> -0.1367 10 C10 0.5648 4.6314 -0.4596 C.2 1 <0> -0.1497 11 C11 1.6600 5.3704 -0.7757 C.2 1 <0> -0.0778 12 C12 1.5360 6.7547 -0.9913 C.2 1 <0> -0.1545 13 C13 2.6357 7.4967 -1.3087 C.2 1 <0> -0.0525 14 C14 2.5120 8.8776 -1.5238 C.2 1 <0> -0.1883 15 C15 3.5899 9.6022 -1.9454 C.2 1 <0> 0.0046 16 C16 4.7884 8.9507 -2.2726 C.2 1 <0> -0.1060 17 C17 5.9071 9.1634 -1.5219 C.2 1 <0> -0.1575 18 C18 5.8322 9.9449 -0.3511 C.2 1 <0> 0.4652 19 O1 4.7533 10.3477 0.0440 O.co2 1 <0> -0.6199 20 C19 4.8399 8.0160 -3.4535 C.3 1 <0> -0.1065 21 C20 0.1882 7.4181 -0.8719 C.3 1 <0> -0.1085 22 H1 2.9179 3.1821 2.1166 H 1 <0> 0.0522 23 H2 3.0001 4.2839 0.7211 H 1 <0> 0.0708 24 H3 1.6537 4.4121 1.8782 H 1 <0> 0.0656 25 H4 1.2833 0.9079 -1.7884 H 1 <0> 0.0630 26 H5 -0.3798 0.2738 -1.7099 H 1 <0> 0.0621 27 H6 0.8413 -0.5906 0.2163 H 1 <0> 0.0612 28 H7 -0.3061 0.6410 0.8054 H 1 <0> 0.0657 29 H8 2.6820 0.9702 0.3059 H 1 <0> 0.0701 30 H9 1.8264 1.0898 1.8594 H 1 <0> 0.0681 31 H10 -0.9176 2.3668 -3.2291 H 1 <0> 0.0509 32 H11 -0.5153 3.9780 -2.5885 H 1 <0> 0.0606 33 H12 0.7851 2.8551 -3.0536 H 1 <0> 0.0535 34 H13 -1.6101 1.9442 0.3701 H 1 <0> 0.0555 35 H14 -2.0067 3.3721 -0.6158 H 1 <0> 0.0550 36 H15 -2.2555 1.7379 -1.2759 H 1 <0> 0.0531 37 H16 -0.3884 5.1161 -0.3080 H 1 <0> 0.1132 38 H17 2.6260 4.8950 -0.8613 H 1 <0> 0.1087 39 H18 3.6016 7.0213 -1.3943 H 1 <0> 0.1085 40 H19 1.5642 9.3675 -1.3559 H 1 <0> 0.1121 41 H20 3.5197 10.6768 -2.0270 H 1 <0> 0.1195 42 H21 6.8503 8.7330 -1.8245 H 1 <0> 0.1064 43 H22 5.1991 8.5564 -4.3293 H 1 <0> 0.0646 44 H23 5.5162 7.1898 -3.2338 H 1 <0> 0.0620 45 H24 3.8417 7.6255 -3.6517 H 1 <0> 0.0646 46 H25 0.0359 7.7491 0.1555 H 1 <0> 0.0593 47 H26 0.1458 8.2778 -1.5406 H 1 <0> 0.0631 48 H27 -0.5921 6.7073 -1.1440 H 1 <0> 0.0562 49 O2 6.9572 10.2469 0.3323 O.co2 1 <0> -0.7682 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 49 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 @MOLECULE ZINC01866749 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3739 0.0096 C.ar 1 <0> -0.1507 2 C2 1.1715 2.0887 0.0021 C.ar 1 <0> -0.0831 3 C3 2.3835 1.4330 -0.0135 C.ar 1 <0> -0.1444 4 C4 2.4230 0.0419 -0.0218 C.ar 1 <0> 0.1397 5 C5 1.2201 -0.6797 -0.0137 C.ar 1 <0> -0.1062 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0614 7 C7 1.5887 -2.1073 -0.0265 C.ar 1 <0> -0.1062 8 C8 0.8500 -3.2882 -0.0266 C.ar 1 <0> -0.0614 9 C9 1.5007 -4.5029 -0.0413 C.ar 1 <0> -0.1508 10 C10 2.8862 -4.5530 -0.0561 C.ar 1 <0> -0.0830 11 C11 3.6293 -3.3925 -0.0558 C.ar 1 <0> -0.1444 12 C12 2.9905 -2.1561 -0.0414 C.ar 1 <0> 0.1398 13 N1 3.4724 -0.8594 -0.0383 N.pl3 1 <0> -0.6181 14 H1 4.4115 -0.6168 -0.0466 H 1 <0> 0.4172 15 H2 -0.9602 1.8990 0.0259 H 1 <0> 0.1275 16 H3 1.1469 3.1684 0.0081 H 1 <0> 0.1296 17 H4 3.3032 1.9991 -0.0196 H 1 <0> 0.1239 18 H5 -0.9248 -0.5584 0.0083 H 1 <0> 0.1255 19 H6 -0.2293 -3.2520 -0.0147 H 1 <0> 0.1255 20 H7 0.9292 -5.4194 -0.0411 H 1 <0> 0.1275 21 H8 3.3873 -5.5097 -0.0676 H 1 <0> 0.1296 22 H9 4.7081 -3.4425 -0.0666 H 1 <0> 0.1239 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 22 1 23 12 13 1 24 13 14 1 @MOLECULE ZINC00896834 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1427 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0343 3 C3 0.5985 -0.6688 0.9938 C.2 1 <0> -0.2731 4 C4 1.2323 0.0651 2.0887 C.2 1 <0> 0.3649 5 O1 1.7745 -0.5392 2.9903 O.2 1 <0> -0.4663 6 C5 -0.6510 -0.7603 -1.1261 C.3 1 <0> -0.1342 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0796 8 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0735 9 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0802 10 H4 0.6131 -1.7487 0.9878 H 1 <0> 0.1286 11 H5 1.2176 1.1450 2.0946 H 1 <0> 0.0952 12 H6 0.0766 -0.9278 -1.9204 H 1 <0> 0.0820 13 H7 -1.0143 -1.7198 -0.7580 H 1 <0> 0.0726 14 H8 -1.4875 -0.1804 -1.5160 H 1 <0> 0.0741 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 10 1 9 4 5 2 10 4 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE ZINC02572536 14 13 0 0 0 SMALL USER_CHARGES 4-hydroxybutanal @ATOM 1 C1 1.1449 3.0852 0.0077 C.3 1 <0> -0.1171 2 C2 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1809 3 C3 2.3946 5.2270 0.0073 C.2 1 <0> 0.3456 4 O1 2.9442 5.8791 0.8623 O.2 1 <0> -0.4601 5 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0750 6 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5755 7 H1 0.5912 3.4042 -0.8753 H 1 <0> 0.0799 8 H2 0.6082 3.3946 0.9045 H 1 <0> 0.0746 9 H3 3.0420 3.4337 0.8080 H 1 <0> 0.0783 10 H4 3.0707 3.4170 -0.8989 H 1 <0> 0.1007 11 H5 1.8032 5.7191 -0.7506 H 1 <0> 0.0992 12 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0476 13 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0491 14 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 11 1 10 5 6 1 11 5 12 1 12 5 13 1 13 6 14 1 @MOLECULE ZINC18277010 18 18 0 0 0 SMALL USER_CHARGES 4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione @ATOM 1 C1 2.2093 1.0286 -0.0135 C.2 1 <0> -0.1635 2 C2 1.3356 2.0837 0.0005 C.2 1 <0> -0.1408 3 C3 -0.0221 1.7799 0.0118 C.2 1 <0> -0.1617 4 S1 0.0021 -0.0041 0.0020 S.3 1 <0> 0.1282 5 C4 1.7193 -0.2410 -0.0157 C.2 1 <0> -0.2395 6 C5 -1.1304 2.6553 0.0221 C.2 1 <0> 0.4140 7 O1 -0.9549 3.8570 0.0273 O.3 1 <0> -0.5066 8 C6 -2.5306 2.0982 0.0267 C.2 1 <0> -0.5755 9 C7 -3.5226 3.2327 0.0377 C.2 1 <0> 0.3265 10 O2 -3.1327 4.3756 0.0415 O.2 1 <0> -0.4709 11 C8 -5.0010 2.9408 0.0440 C.3 1 <0> 0.4056 12 F1 -5.7139 4.1445 0.0539 F 1 <0> -0.1919 13 F2 -5.3368 2.2093 -1.1002 F 1 <0> -0.1894 14 F3 -5.3248 2.1977 1.1842 F 1 <0> -0.1894 15 H1 3.2752 1.2025 -0.0224 H 1 <0> 0.1242 16 H2 1.6851 3.1056 0.0023 H 1 <0> 0.1369 17 H3 2.2677 -1.1713 -0.0262 H 1 <0> 0.1768 18 H4 -2.6895 1.0097 0.0220 H 1 <0> 0.1170 @BOND 1 1 5 2 2 1 2 1 3 1 15 1 4 2 3 2 5 2 16 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 17 1 10 6 7 1 11 6 8 2 12 8 9 1 13 8 18 1 14 9 10 2 15 9 11 1 16 11 12 1 17 11 13 1 18 11 14 1 @MOLECULE ZINC12496510 65 68 0 0 0 SMALL USER_CHARGES [(6S,8S,9R,10S,11S,13S,14R,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate @ATOM 1 C1 1.9918 4.1841 9.3333 C.3 1 <0> -0.1444 2 C2 0.8995 4.3768 8.2793 C.3 1 <0> -0.1148 3 C3 0.8983 3.2012 7.3365 C.2 1 <0> 0.4576 4 O1 1.6897 2.3015 7.4915 O.2 1 <0> -0.4888 5 O2 0.0179 3.1536 6.3243 O.3 1 <0> -0.3283 6 C4 0.0850 1.9994 5.4460 C.3 1 <0> 0.1084 7 C5 1.3825 2.0388 4.5900 C.3 1 <0> -0.0948 8 H1 1.9887 1.1555 4.7913 H 1 <0> 0.0957 9 C6 0.9388 2.0503 3.1089 C.3 1 <0> -0.1331 10 C7 -0.4721 1.4342 3.1526 C.3 1 <0> -0.0760 11 H2 -0.3858 0.3543 3.2726 H 1 <0> 0.0852 12 C8 -1.0866 2.0348 4.4283 C.3 1 <0> -0.0180 13 C9 -1.4336 3.5105 4.2123 C.3 1 <0> -0.1372 14 C10 -2.3239 3.6778 2.9849 C.3 1 <0> 0.0904 15 H3 -2.5965 4.7271 2.8718 H 1 <0> 0.0782 16 C11 -1.5511 3.2111 1.7454 C.3 1 <0> 0.1569 17 C12 -1.2425 1.7221 1.8970 C.3 1 <0> -0.0876 18 H4 -2.1834 1.1752 1.9582 H 1 <0> 0.1117 19 C13 -0.4647 1.2204 0.6774 C.3 1 <0> -0.1435 20 C14 -1.3300 1.3574 -0.5790 C.3 1 <0> 0.1269 21 H5 -2.2016 0.7077 -0.4988 H 1 <0> 0.1080 22 C15 -1.7754 2.8039 -0.6860 C.2 1 <0> -0.0791 23 C16 -1.5725 3.4570 -1.8216 C.2 1 <0> -0.1935 24 C17 -1.9713 4.8669 -1.9543 C.2 1 <0> 0.4074 25 O3 -1.8233 5.4591 -3.0070 O.2 1 <0> -0.4462 26 C18 -2.5534 5.5454 -0.7840 C.2 1 <0> -0.2038 27 C19 -2.7536 4.8710 0.3375 C.2 1 <0> -0.0706 28 C20 -2.4318 3.4262 0.5103 C.3 1 <0> -0.0238 29 C21 -3.7443 2.6817 0.7629 C.3 1 <0> -0.1392 30 F1 -0.5823 1.0080 -1.7087 F 1 <0> -0.1961 31 F2 -0.3661 3.9440 1.6189 F 1 <0> -0.1801 32 O4 -3.5046 2.8877 3.1386 O.3 1 <0> -0.5423 33 C22 -2.2943 1.2310 4.9143 C.3 1 <0> -0.1597 34 C23 2.1801 3.3051 4.9081 C.3 1 <0> -0.1614 35 C24 0.0302 0.7288 6.2545 C.2 1 <0> 0.3450 36 O5 0.6846 -0.2349 5.9151 O.2 1 <0> -0.4200 37 S1 -0.9553 0.6452 7.6518 S.3 1 <0> -0.1475 38 C25 -0.6187 -1.0553 8.1726 C.3 1 <0> 0.0817 39 F3 0.6527 -1.1223 8.7526 F 1 <0> -0.1818 40 H6 1.7987 3.2692 9.8935 H 1 <0> 0.0662 41 H7 2.9620 4.1113 8.8420 H 1 <0> 0.0642 42 H8 1.9927 5.0343 10.0153 H 1 <0> 0.0722 43 H9 1.0926 5.2917 7.7191 H 1 <0> 0.1063 44 H10 -0.0707 4.4496 8.7707 H 1 <0> 0.1081 45 H11 1.6066 1.4378 2.5032 H 1 <0> 0.0770 46 H12 0.9005 3.0707 2.7275 H 1 <0> 0.1007 47 H13 -0.5144 4.0788 4.0698 H 1 <0> 0.0897 48 H14 -1.9573 3.8883 5.0904 H 1 <0> 0.0880 49 H15 -0.1992 0.1732 0.8224 H 1 <0> 0.0927 50 H16 0.4434 1.8115 0.5584 H 1 <0> 0.0899 51 H17 -1.1104 2.9502 -2.6559 H 1 <0> 0.1480 52 H18 -2.8161 6.5914 -0.8404 H 1 <0> 0.1444 53 H19 -3.1760 5.4004 1.1787 H 1 <0> 0.1316 54 H20 -3.5288 1.6897 1.1601 H 1 <0> 0.0785 55 H21 -4.3452 3.2383 1.4821 H 1 <0> 0.1005 56 H22 -4.2941 2.5865 -0.1735 H 1 <0> 0.0575 57 H23 -4.0425 3.1292 3.9050 H 1 <0> 0.3829 58 H24 -3.0421 1.1844 4.1226 H 1 <0> 0.0995 59 H25 -1.9776 0.2211 5.1748 H 1 <0> 0.0497 60 H26 -2.7236 1.7149 5.7916 H 1 <0> 0.0715 61 H27 1.5201 4.1714 4.8616 H 1 <0> 0.0636 62 H28 2.6048 3.2252 5.9088 H 1 <0> 0.0658 63 H29 2.9834 3.4209 4.1806 H 1 <0> 0.0672 64 H30 -1.3672 -1.3672 8.9010 H 1 <0> 0.1305 65 H31 -0.6579 -1.7152 7.3060 H 1 <0> 0.1120 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 43 1 7 2 44 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 12 1 12 6 7 1 13 6 35 1 14 7 8 1 15 7 9 1 16 7 34 1 17 9 10 1 18 9 45 1 19 9 46 1 20 10 11 1 21 10 17 1 22 10 12 1 23 12 13 1 24 12 33 1 25 13 14 1 26 13 47 1 27 13 48 1 28 14 15 1 29 14 16 1 30 14 32 1 31 16 28 1 32 16 17 1 33 16 31 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 49 1 38 19 50 1 39 20 21 1 40 20 22 1 41 20 30 1 42 22 28 1 43 22 23 2 44 23 24 1 45 23 51 1 46 24 25 2 47 24 26 1 48 26 27 2 49 26 52 1 50 27 28 1 51 27 53 1 52 28 29 1 53 29 54 1 54 29 55 1 55 29 56 1 56 32 57 1 57 33 58 1 58 33 59 1 59 33 60 1 60 34 61 1 61 34 62 1 62 34 63 1 63 35 36 2 64 35 37 1 65 37 38 1 66 38 39 1 67 38 64 1 68 38 65 1 @MOLECULE ZINC02047359 27 26 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid @ATOM 1 C1 -2.1511 1.3029 -1.2842 C.3 1 <0> 0.1107 2 C2 -0.7573 1.9316 -1.2297 C.3 1 <0> 0.0783 3 H1 -0.8498 3.0165 -1.1793 H 1 <0> 0.1016 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0470 5 H2 -0.5275 1.7763 0.9067 H 1 <0> 0.1123 6 C4 1.4181 1.9544 -0.0010 C.3 1 <0> 0.0740 7 H3 1.4055 3.0401 0.0945 H 1 <0> 0.0930 8 C5 2.1942 1.3483 1.1700 C.3 1 <0> 0.0380 9 H4 2.2067 0.2626 1.0745 H 1 <0> 0.1006 10 C6 3.6080 1.8699 1.1593 C.2 1 <0> 0.4441 11 O1 4.0023 2.5650 2.0656 O.co2 1 <0> -0.6475 12 O2 1.5619 1.7111 2.3991 O.3 1 <0> -0.5534 13 O3 2.0503 1.5916 -1.2301 O.3 1 <0> -0.5097 14 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5487 15 O5 -0.0254 1.5699 -2.4025 O.3 1 <0> -0.5295 16 O6 -2.8842 1.8635 -2.3752 O.3 1 <0> -0.7559 17 P1 -4.3938 1.4317 -2.7312 P.3 1 <0> 2.1425 18 O7 -4.4568 -0.0355 -2.9155 O.2 1 <0> -1.1702 19 H5 -2.0586 0.2258 -1.4238 H 1 <0> 0.0400 20 H6 -2.6773 1.5044 -0.3511 H 1 <0> 0.0357 21 H7 1.5153 2.6649 2.5509 H 1 <0> 0.3673 22 H8 2.0970 0.6377 -1.3819 H 1 <0> 0.3573 23 H9 0.4417 -0.3872 -0.7693 H 1 <0> 0.3627 24 H10 0.0956 0.6168 -2.5122 H 1 <0> 0.3547 25 O8 4.4291 1.5624 0.1431 O.co2 1 <0> -0.7515 26 O9 -5.3734 1.8641 -1.5290 O.3 1 <0> -1.2072 27 O10 -4.8552 2.1634 -4.0891 O.3 1 <0> -1.1864 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 25 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC04321698 33 34 0 0 0 SMALL USER_CHARGES 5-(3,7,7-trioxo-7$l^{6}-thia-2,4-diazabicyclo[3.3.0]oct-6-yl)pentanoic acid @ATOM 1 C1 -1.0654 2.0061 1.4097 C.3 1 <0> -0.5962 2 C2 -2.4810 1.8854 0.8002 C.3 1 <0> 0.1284 3 H1 -3.1166 2.6833 1.1842 H 1 <0> 0.1217 4 C3 -2.4947 1.8936 -0.7314 C.3 1 <0> 0.1266 5 H2 -3.1404 2.6954 -1.0896 H 1 <0> 0.1246 6 C4 -1.0919 2.0210 -1.3634 C.3 1 <0> -0.5382 7 H3 -0.8663 3.0586 -1.6093 H 1 <0> 0.1589 8 S1 -0.0172 1.4168 0.0098 S.o2 1 <0> 2.3541 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.9050 10 O2 1.2067 2.1387 0.0020 O.2 1 <0> -0.9252 11 C5 -0.9620 1.1257 -2.5973 C.3 1 <0> -0.0997 12 C6 0.4508 1.2503 -3.1713 C.3 1 <0> -0.1354 13 C7 0.5807 0.3550 -4.4052 C.3 1 <0> -0.0966 14 C8 1.9934 0.4797 -4.9793 C.3 1 <0> -0.1607 15 C9 2.1214 -0.4022 -6.1946 C.2 1 <0> 0.4581 16 O3 1.1794 -1.0626 -6.5637 O.co2 1 <0> -0.6419 17 N1 -3.0670 0.5864 -1.0906 N.am 1 <0> -0.7302 18 C10 -3.3486 -0.0900 0.0315 C.2 1 <0> 0.7015 19 O4 -3.8338 -1.2049 0.0298 O.2 1 <0> -0.5697 20 N2 -3.0470 0.5744 1.1555 N.am 1 <0> -0.7377 21 H4 -0.9562 1.3589 2.2799 H 1 <0> 0.1485 22 H5 -0.8350 3.0411 1.6625 H 1 <0> 0.1521 23 H6 -1.1496 0.0895 -2.3157 H 1 <0> 0.0897 24 H7 -1.6882 1.4352 -3.3489 H 1 <0> 0.0917 25 H8 0.6384 2.2865 -3.4529 H 1 <0> 0.0717 26 H9 1.1770 0.9408 -2.4197 H 1 <0> 0.0538 27 H10 0.3930 -0.6811 -4.1236 H 1 <0> 0.0651 28 H11 -0.1455 0.6645 -5.1568 H 1 <0> 0.0650 29 H12 2.1811 1.5158 -5.2608 H 1 <0> 0.0638 30 H13 2.7196 0.1701 -4.2276 H 1 <0> 0.0639 31 H14 -3.2164 0.2661 -1.9939 H 1 <0> 0.4404 32 H15 -3.1801 0.2443 2.0578 H 1 <0> 0.4350 33 O5 3.2820 -0.4540 -6.8670 O.co2 1 <0> -0.7779 @BOND 1 1 8 1 2 1 2 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 20 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 2 16 11 12 1 17 11 23 1 18 11 24 1 19 12 13 1 20 12 25 1 21 12 26 1 22 13 14 1 23 13 27 1 24 13 28 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 2 29 15 33 1 30 17 18 am 31 17 31 1 32 18 19 2 33 18 20 am 34 20 32 1 @MOLECULE ZINC01852611 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0397 -2.7702 -0.0132 C.ar 1 <0> -0.1218 2 C2 0.0184 -2.0736 -1.2076 C.ar 1 <0> -0.0864 3 C3 -0.0057 -0.6926 -1.2026 C.ar 1 <0> -0.1396 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1140 5 C5 0.0230 -0.7052 1.1987 C.ar 1 <0> -0.1373 6 C6 0.0417 -2.0867 1.1884 C.ar 1 <0> -0.0940 7 C7 0.0247 0.0393 2.5090 C.3 1 <0> -0.0959 8 C8 -1.4136 0.3805 2.9036 C.3 1 <0> -0.0005 9 O1 -0.0164 1.3548 0.0095 O.3 1 <0> -0.5014 10 H1 0.0544 -3.8501 -0.0191 H 1 <0> 0.1339 11 H2 0.0165 -2.6099 -2.1450 H 1 <0> 0.1357 12 H3 -0.0268 -0.1490 -2.1357 H 1 <0> 0.1364 13 H4 0.0576 -2.6330 2.1199 H 1 <0> 0.1301 14 H5 0.4749 -0.5848 3.2809 H 1 <0> 0.0946 15 H6 0.6004 0.9589 2.4036 H 1 <0> 0.0945 16 H7 -1.8639 1.0046 2.1317 H 1 <0> 0.1388 17 H8 -1.9893 -0.5391 3.0090 H 1 <0> 0.1318 18 H9 -0.8317 1.9299 4.1279 H 1 <0> 0.4373 19 H10 -2.3512 1.3431 4.4633 H 1 <0> 0.4412 20 H11 0.8616 1.7601 0.0033 H 1 <0> 0.3965 21 N1 -1.4018 1.0885 4.1958 N.4 1 <0> -0.6463 22 H12 -1.0051 0.4721 4.9148 H 1 <0> 0.4386 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 21 1 19 9 20 1 20 18 21 1 21 19 21 1 22 21 22 1 @MOLECULE ZINC02242693 38 38 0 0 0 SMALL USER_CHARGES 2-amino-5-(1-carboxy-2-phenyl-ethyl)amino-5-oxo-pentanoic acid @ATOM 1 C1 2.9767 4.7598 -4.0097 C.ar 1 <0> -0.1327 2 C2 3.1739 3.4461 -3.6274 C.ar 1 <0> -0.1211 3 C3 2.2022 2.4976 -3.8863 C.ar 1 <0> -0.1195 4 C4 1.0333 2.8628 -4.5275 C.ar 1 <0> -0.0669 5 C5 0.8383 4.1755 -4.9144 C.ar 1 <0> -0.1150 6 C6 1.8078 5.1250 -4.6509 C.ar 1 <0> -0.1170 7 C7 -0.0259 1.8288 -4.8101 C.3 1 <0> -0.0757 8 C8 -0.9970 1.7576 -3.6299 C.3 1 <0> 0.1099 9 H1 -1.4009 2.7504 -3.4314 H 1 <0> 0.0910 10 C9 -2.1240 0.8142 -3.9629 C.2 1 <0> 0.4599 11 O1 -2.3157 -0.1632 -3.2790 O.co2 1 <0> -0.6314 12 N1 -0.2884 1.2723 -2.4431 N.am 1 <0> -0.6966 13 C10 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.5139 14 O2 -1.7359 2.2682 -1.0884 O.2 1 <0> -0.5350 15 C11 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1496 16 C12 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1103 17 C13 0.0111 1.0724 2.5063 C.3 1 <0> -0.0153 18 H2 1.0569 1.3753 2.4543 H 1 <0> 0.1378 19 C14 -0.6205 1.6580 3.7429 C.2 1 <0> 0.4575 20 O3 -1.3948 0.9990 4.3957 O.co2 1 <0> -0.6197 21 H3 3.7361 5.5008 -3.8078 H 1 <0> 0.1165 22 H4 4.0873 3.1607 -3.1268 H 1 <0> 0.1168 23 H5 2.3564 1.4712 -3.5880 H 1 <0> 0.1157 24 H6 -0.0731 4.4600 -5.4193 H 1 <0> 0.1242 25 H7 1.6539 6.1514 -4.9499 H 1 <0> 0.1190 26 H8 0.4448 0.8560 -4.9524 H 1 <0> 0.0713 27 H9 -0.5709 2.1042 -5.7130 H 1 <0> 0.0983 28 H10 0.5068 0.7259 -2.5426 H 1 <0> 0.3891 29 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0814 30 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0987 31 H13 -0.7436 2.6691 1.2728 H 1 <0> 0.1179 32 H14 -1.7514 1.2020 1.2746 H 1 <0> 0.0920 33 H15 -1.0323 -0.6993 2.6099 H 1 <0> 0.4363 34 H16 0.4015 -0.8119 1.7747 H 1 <0> 0.4190 35 O4 -2.9149 1.0598 -5.0193 O.co2 1 <0> -0.7614 36 O5 -0.3230 2.9117 4.1191 O.co2 1 <0> -0.7053 37 N2 -0.0598 -0.3974 2.5829 N.4 1 <0> -0.6265 38 H17 0.4132 -0.7141 3.4374 H 1 <0> 0.4327 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 35 1 21 12 13 am 22 12 28 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 32 1 31 17 18 1 32 17 19 1 33 17 37 1 34 19 20 2 35 19 36 1 36 33 37 1 37 34 37 1 38 37 38 1 @MOLECULE ZINC03812991 14 13 0 0 0 SMALL USER_CHARGES ethane-1,2-disulfonic acid @ATOM 1 C1 -0.8522 3.4886 1.7141 C.3 1 <0> -0.6553 2 C2 -0.7790 1.9650 1.5954 C.3 1 <0> -0.6554 3 S1 -0.0186 1.5178 0.0104 S.o2 1 <0> 2.6553 4 O1 1.3503 1.8990 -0.0006 O.2 1 <0> -1.0613 5 O2 -0.8786 1.8746 -1.0630 O.2 1 <0> -1.0613 6 S2 -1.6126 3.9358 3.2992 S.o2 1 <0> 2.6554 7 O3 -2.9814 3.5545 3.3102 O.2 1 <0> -1.0613 8 O4 -0.7525 3.5789 4.3726 O.2 1 <0> -1.0613 9 H1 0.1535 3.9058 1.6631 H 1 <0> 0.1112 10 H2 -1.4532 3.8882 0.8973 H 1 <0> 0.1112 11 H3 -1.7847 1.5478 1.6465 H 1 <0> 0.1112 12 H4 -0.1780 1.5654 2.4123 H 1 <0> 0.1112 13 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -1.0997 14 O6 -1.6332 5.4576 3.3075 O.3 1 <0> -1.0997 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 2 10 3 13 1 11 6 7 2 12 6 8 2 13 6 14 1 @MOLECULE ZINC01529368 29 28 0 0 0 SMALL USER_CHARGES 2-(2-aminoacetyl)amino-4-methyl-pentanoic acid @ATOM 1 C1 0.0310 1.2054 -2.4872 C.3 1 <0> -0.1488 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0938 3 C3 -2.1465 0.9639 -1.2860 C.3 1 <0> -0.1506 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1100 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0963 6 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1009 7 C6 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4567 8 O1 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6357 9 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.6659 10 C7 -1.5740 3.7373 2.0189 C.2 1 <0> 0.4899 11 O2 -2.4799 3.1552 2.5768 O.2 1 <0> -0.5396 12 C8 -1.4874 5.2402 2.0896 C.3 1 <0> -0.0221 13 H2 0.1235 0.1205 -2.5376 H 1 <0> 0.0588 14 H3 -0.4962 1.5665 -3.3703 H 1 <0> 0.0524 15 H4 1.0239 1.6533 -2.4484 H 1 <0> 0.0538 16 H5 -0.8452 2.6775 -1.1811 H 1 <0> 0.0598 17 H6 -2.7048 1.2398 -0.3914 H 1 <0> 0.0538 18 H7 -2.6737 1.3250 -2.1691 H 1 <0> 0.0506 19 H8 -2.0540 -0.1210 -1.3364 H 1 <0> 0.0605 20 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0952 21 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0651 22 H11 0.0799 3.5058 0.8893 H 1 <0> 0.4012 23 H12 -0.5458 5.5283 2.5569 H 1 <0> 0.1613 24 H13 -1.5350 5.6546 1.0826 H 1 <0> 0.1548 25 H14 -2.6234 5.3394 3.8037 H 1 <0> 0.4457 26 H15 -2.5723 6.7647 2.9482 H 1 <0> 0.4401 27 O3 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7458 28 N2 -2.6273 5.7504 2.8716 N.4 1 <0> -0.6276 29 H16 -3.5022 5.4972 2.3975 H 1 <0> 0.4430 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 27 1 19 9 10 am 20 9 22 1 21 10 11 2 22 10 12 1 23 12 23 1 24 12 24 1 25 12 28 1 26 25 28 1 27 26 28 1 28 28 29 1 @MOLECULE ZINC12496517 53 52 0 0 0 SMALL USER_CHARGES (5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid @ATOM 1 C1 7.1711 -4.6233 8.0316 C.3 1 <0> -0.1475 2 C2 6.1142 -5.6647 7.6583 C.3 1 <0> -0.1093 3 C3 5.5818 -6.3115 8.9110 C.2 1 <0> -0.1573 4 C4 4.2908 -6.3507 9.1300 C.2 1 <0> -0.1543 5 C5 3.3307 -5.9050 8.0574 C.3 1 <0> -0.0854 6 C6 2.3123 -6.9886 7.8129 C.2 1 <0> -0.1511 7 C7 1.0335 -6.7081 7.8589 C.2 1 <0> -0.1538 8 C8 0.5802 -5.2766 7.9861 C.3 1 <0> -0.1289 9 C9 -0.4249 -4.9594 6.8770 C.3 1 <0> 0.1436 10 H1 0.0181 -5.1905 5.9083 H 1 <0> 0.1030 11 C10 -0.7850 -3.4970 6.9286 C.2 1 <0> -0.1935 12 C11 -0.5443 -2.7138 5.8773 C.2 1 <0> -0.0993 13 C12 -0.8943 -1.2924 5.9275 C.2 1 <0> -0.1308 14 C13 -0.6506 -0.4998 4.8634 C.2 1 <0> -0.1091 15 C14 -1.0006 0.9216 4.9136 C.2 1 <0> -0.1278 16 C15 -0.6730 1.7248 3.9015 C.2 1 <0> -0.1634 17 C16 -0.0655 1.1486 2.6485 C.3 1 <0> 0.1247 18 H2 -0.0532 0.0609 2.7177 H 1 <0> 0.1071 19 C17 1.3657 1.6659 2.4911 C.3 1 <0> -0.1469 20 C18 2.0246 0.9856 1.2894 C.3 1 <0> -0.0941 21 C19 3.4559 1.5029 1.1320 C.3 1 <0> -0.1580 22 C20 4.1049 0.8328 -0.0516 C.2 1 <0> 0.4571 23 O1 3.4861 0.0245 -0.7024 O.co2 1 <0> -0.6402 24 O2 -0.8425 1.5451 1.5166 O.3 1 <0> -0.5509 25 O3 -1.6029 -5.7469 7.0622 O.3 1 <0> -0.5554 26 H3 6.7221 -3.8629 8.6705 H 1 <0> 0.0541 27 H4 7.9880 -5.1097 8.5648 H 1 <0> 0.0528 28 H5 7.5562 -4.1555 7.1256 H 1 <0> 0.0586 29 H6 6.5632 -6.4252 7.0194 H 1 <0> 0.0693 30 H7 5.2973 -5.1783 7.1251 H 1 <0> 0.0770 31 H8 6.2645 -6.7427 9.6281 H 1 <0> 0.1078 32 H9 3.9146 -6.7024 10.0793 H 1 <0> 0.1072 33 H10 3.8801 -5.7083 7.1368 H 1 <0> 0.0858 34 H11 2.8233 -4.9954 8.3790 H 1 <0> 0.0825 35 H12 2.6368 -7.9964 7.5998 H 1 <0> 0.1096 36 H13 0.3042 -7.5028 7.8056 H 1 <0> 0.1138 37 H14 1.4408 -4.6136 7.8970 H 1 <0> 0.0877 38 H15 0.1077 -5.1301 8.9574 H 1 <0> 0.0730 39 H16 -1.2382 -3.0835 7.8175 H 1 <0> 0.1133 40 H17 -0.0911 -3.1273 4.9884 H 1 <0> 0.1174 41 H18 -1.3475 -0.8789 6.8163 H 1 <0> 0.1143 42 H19 -0.1974 -0.9133 3.9746 H 1 <0> 0.1239 43 H20 -1.5242 1.3189 5.7706 H 1 <0> 0.1157 44 H21 -0.8428 2.7885 3.9795 H 1 <0> 0.1177 45 H22 1.9347 1.4408 3.3931 H 1 <0> 0.0668 46 H23 1.3470 2.7442 2.3329 H 1 <0> 0.0621 47 H24 1.4556 1.2107 0.3874 H 1 <0> 0.0677 48 H25 2.0434 -0.0927 1.4476 H 1 <0> 0.0582 49 H26 3.4371 2.5812 0.9739 H 1 <0> 0.0608 50 H27 4.0249 1.2778 2.0341 H 1 <0> 0.0603 51 H28 -0.9607 2.5015 1.4362 H 1 <0> 0.3712 52 H29 -2.0504 -5.5928 7.9055 H 1 <0> 0.3727 53 O4 5.3703 1.1341 -0.3827 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 2 9 3 31 1 10 4 5 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 2 16 6 35 1 17 7 8 1 18 7 36 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 10 1 23 9 11 1 24 9 25 1 25 11 12 2 26 11 39 1 27 12 13 1 28 12 40 1 29 13 14 2 30 13 41 1 31 14 15 1 32 14 42 1 33 15 16 2 34 15 43 1 35 16 17 1 36 16 44 1 37 17 18 1 38 17 19 1 39 17 24 1 40 19 20 1 41 19 45 1 42 19 46 1 43 20 21 1 44 20 47 1 45 20 48 1 46 21 22 1 47 21 49 1 48 21 50 1 49 22 23 2 50 22 53 1 51 24 51 1 52 25 52 1 @MOLECULE ZINC02392313 37 38 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-phenyl-propanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 5.0574 4.9397 -1.3853 C.ar 1 <0> -0.1084 2 C2 5.1811 3.5761 -1.5753 C.ar 1 <0> -0.1095 3 C3 4.0548 2.7748 -1.5865 C.ar 1 <0> -0.1370 4 C4 2.8047 3.3371 -1.4077 C.ar 1 <0> -0.1172 5 C5 2.6805 4.7014 -1.2230 C.ar 1 <0> -0.1042 6 C6 3.8073 5.5020 -1.2060 C.ar 1 <0> -0.1077 7 C7 1.5768 2.4636 -1.4204 C.3 1 <0> -0.0907 8 C8 1.2803 1.9798 0.0005 C.3 1 <0> 0.0234 9 H1 1.1960 2.8385 0.6665 H 1 <0> 0.1548 10 C9 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5143 11 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5135 12 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.5679 13 C10 -1.3556 3.3315 0.0261 C.3 1 <0> 0.0869 14 C11 -2.7554 3.5695 0.6455 C.3 1 <0> -0.1345 15 C12 -3.5620 2.3814 0.0580 C.3 1 <0> -0.1080 16 C13 -2.5217 1.2422 0.0149 C.3 1 <0> 0.0888 17 H2 -2.6347 0.6061 0.8927 H 1 <0> 0.0848 18 C14 -2.7024 0.4266 -1.2394 C.2 1 <0> 0.4619 19 O2 -1.8128 0.3674 -2.0549 O.co2 1 <0> -0.6247 20 H3 5.9374 5.5658 -1.3765 H 1 <0> 0.1291 21 H4 6.1578 3.1368 -1.7153 H 1 <0> 0.1298 22 H5 4.1515 1.7095 -1.7353 H 1 <0> 0.1241 23 H6 1.7035 5.1413 -1.0877 H 1 <0> 0.1305 24 H7 3.7107 6.5673 -1.0573 H 1 <0> 0.1306 25 H8 1.7489 1.6042 -2.0684 H 1 <0> 0.1092 26 H9 0.7276 3.0359 -1.7939 H 1 <0> 0.1250 27 H10 -0.5848 3.7966 0.6406 H 1 <0> 0.0731 28 H11 -1.3171 3.7233 -0.9903 H 1 <0> 0.0786 29 H12 -2.7156 3.5147 1.7334 H 1 <0> 0.0776 30 H13 -3.1702 4.5230 0.3187 H 1 <0> 0.0888 31 H14 -4.3955 2.1211 0.7103 H 1 <0> 0.0881 32 H15 -3.9179 2.6156 -0.9453 H 1 <0> 0.0810 33 H16 2.4700 0.3057 -0.1425 H 1 <0> 0.4435 34 H17 3.2388 1.6212 0.5241 H 1 <0> 0.4353 35 O3 -3.8516 -0.2340 -1.4506 O.co2 1 <0> -0.7497 36 N2 2.3626 1.1033 0.4820 N.4 1 <0> -0.6283 37 H18 2.1287 0.7635 1.4222 H 1 <0> 0.4421 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 36 1 19 10 11 2 20 10 12 am 21 12 16 1 22 12 13 1 23 13 14 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 17 1 33 16 18 1 34 18 19 2 35 18 35 1 36 33 36 1 37 34 36 1 38 36 37 1 @MOLECULE ZINC04899418 24 24 0 0 0 SMALL USER_CHARGES 2-pyrrolidin-2-ylcarbonylaminoacetic acid @ATOM 1 C1 -4.3610 0.5657 -1.4829 C.3 1 <0> -0.1405 2 C2 -2.8209 0.3919 -1.4149 C.3 1 <0> -0.1312 3 C3 -2.4820 0.8526 0.0185 C.3 1 <0> 0.0035 4 H1 -2.3980 -0.0111 0.6780 H 1 <0> 0.1621 5 C4 -4.5704 1.8386 -0.6253 C.3 1 <0> -0.0059 6 C5 -1.1873 1.6238 0.0165 C.2 1 <0> 0.4898 7 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5455 8 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6653 9 C6 1.2475 1.7155 -0.0006 C.3 1 <0> 0.0676 10 C7 2.4061 0.7519 -0.0169 C.2 1 <0> 0.4564 11 O2 2.2015 -0.4389 -0.0213 O.co2 1 <0> -0.6331 12 H2 -4.8705 -0.2908 -1.0414 H 1 <0> 0.1012 13 H3 -4.6913 0.7276 -2.5090 H 1 <0> 0.1184 14 H4 -2.3284 1.0278 -2.1506 H 1 <0> 0.1043 15 H5 -2.5441 -0.6524 -1.5596 H 1 <0> 0.1233 16 H6 -5.5830 1.8623 -0.2224 H 1 <0> 0.1386 17 H7 -4.3761 2.7321 -1.2185 H 1 <0> 0.1337 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4168 19 H9 1.2883 2.3477 -0.8877 H 1 <0> 0.0858 20 H10 1.3053 2.3381 0.8922 H 1 <0> 0.0861 21 N2 -3.5831 1.7201 0.4637 N.4 1 <0> -0.5047 22 H11 -3.2158 2.6498 0.6982 H 1 <0> 0.4402 23 H12 -4.0311 1.3104 1.2917 H 1 <0> 0.4356 24 O3 3.6654 1.2165 -0.0264 O.co2 1 <0> -0.7372 @BOND 1 1 5 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 6 1 10 3 21 1 11 5 16 1 12 5 17 1 13 5 21 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 18 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 2 22 10 24 1 23 21 22 1 24 21 23 1 @MOLECULE ZINC12496520 62 62 0 0 0 SMALL USER_CHARGES 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoic acid @ATOM 1 C1 -6.5955 -2.1744 16.0829 C.3 1 <0> -0.1536 2 C2 -5.5219 -2.5108 15.0460 C.3 1 <0> -0.1258 3 C3 -5.0992 -1.2338 14.3168 C.3 1 <0> -0.1209 4 C4 -4.0256 -1.5702 13.2799 C.3 1 <0> -0.1168 5 C5 -3.6028 -0.2933 12.5508 C.3 1 <0> -0.1511 6 C6 -2.5293 -0.6297 11.5139 C.3 1 <0> 0.1037 7 H1 -2.8994 -1.4085 10.8473 H 1 <0> 0.0975 8 C7 -2.1962 0.6224 10.7001 C.3 1 <0> -0.1476 9 C8 -1.2158 0.2587 9.5831 C.3 1 <0> -0.1081 10 C9 -0.8827 1.5108 8.7693 C.3 1 <0> -0.0815 11 H2 -1.8006 1.9860 8.4233 H 1 <0> 0.0920 12 C10 -0.0667 2.4982 9.6289 C.3 1 <0> 0.1066 13 H3 0.4539 1.9691 10.4271 H 1 <0> 0.0615 14 C11 0.9487 3.1167 8.6363 C.3 1 <0> -0.1914 15 C12 1.3266 1.9121 7.7390 C.3 1 <0> 0.1045 16 H4 2.0723 1.2883 8.2320 H 1 <0> 0.0607 17 C13 0.0032 1.1381 7.5677 C.3 1 <0> -0.0789 18 H5 0.1952 0.0651 7.5638 H 1 <0> 0.0804 19 C14 -0.6811 1.5524 6.2635 C.3 1 <0> -0.0993 20 C15 -1.9561 0.7284 6.0725 C.3 1 <0> -0.1201 21 C16 -2.5720 1.0504 4.7094 C.3 1 <0> -0.1179 22 C17 -3.8469 0.2265 4.5184 C.3 1 <0> -0.1189 23 C18 -4.4628 0.5485 3.1554 C.3 1 <0> -0.0987 24 C19 -5.7378 -0.2755 2.9643 C.3 1 <0> -0.1579 25 C20 -6.3444 0.0417 1.6218 C.2 1 <0> 0.4570 26 O1 -5.8117 0.8444 0.8926 O.co2 1 <0> -0.6424 27 O2 1.8093 2.3640 6.4722 O.3 1 <0> -0.5542 28 O3 -0.9177 3.5092 10.1728 O.3 1 <0> -0.5588 29 O4 -1.3524 -1.0922 12.1796 O.3 1 <0> -0.5607 30 H6 -6.1945 -1.4608 16.8027 H 1 <0> 0.0522 31 H7 -7.4602 -1.7386 15.5823 H 1 <0> 0.0536 32 H8 -6.8967 -3.0841 16.6023 H 1 <0> 0.0526 33 H9 -5.9229 -3.2243 14.3261 H 1 <0> 0.0611 34 H10 -4.6573 -2.9466 15.5465 H 1 <0> 0.0599 35 H11 -4.6982 -0.5203 15.0366 H 1 <0> 0.0586 36 H12 -5.9638 -0.7980 13.8163 H 1 <0> 0.0605 37 H13 -4.4266 -2.2838 12.5601 H 1 <0> 0.0611 38 H14 -3.1609 -2.0060 13.7805 H 1 <0> 0.0665 39 H15 -3.2018 0.4203 13.2706 H 1 <0> 0.0628 40 H16 -4.4675 0.1425 12.0503 H 1 <0> 0.0715 41 H17 -1.7435 1.3696 11.3519 H 1 <0> 0.0684 42 H18 -3.1100 1.0262 10.2642 H 1 <0> 0.0721 43 H19 -1.6685 -0.4885 8.9314 H 1 <0> 0.0680 44 H20 -0.3020 -0.1451 10.0190 H 1 <0> 0.0666 45 H21 0.4814 3.9057 8.0470 H 1 <0> 0.0866 46 H22 1.8227 3.4975 9.1648 H 1 <0> 0.0660 47 H23 -0.0055 1.3757 5.4266 H 1 <0> 0.0727 48 H24 -0.9360 2.6113 6.3073 H 1 <0> 0.0601 49 H25 -2.6685 0.9736 6.8601 H 1 <0> 0.0587 50 H26 -1.7132 -0.3331 6.1197 H 1 <0> 0.0576 51 H27 -1.8595 0.8053 3.9217 H 1 <0> 0.0598 52 H28 -2.8149 2.1120 4.6621 H 1 <0> 0.0589 53 H29 -4.5594 0.4716 5.3061 H 1 <0> 0.0546 54 H30 -3.6040 -0.8351 4.5657 H 1 <0> 0.0549 55 H31 -3.7504 0.3033 2.3677 H 1 <0> 0.0583 56 H32 -4.7058 1.6100 3.1081 H 1 <0> 0.0581 57 H33 -6.4502 -0.0304 3.7520 H 1 <0> 0.0608 58 H34 -5.4949 -1.3370 3.0116 H 1 <0> 0.0609 59 H35 2.6397 2.8572 6.5209 H 1 <0> 0.3741 60 H36 -0.4566 4.1576 10.7224 H 1 <0> 0.3743 61 H37 -0.9675 -0.4489 12.7904 H 1 <0> 0.3694 62 O5 -7.4766 -0.5676 1.2361 O.co2 1 <0> -0.7806 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 1 21 8 41 1 22 8 42 1 23 9 10 1 24 9 43 1 25 9 44 1 26 10 11 1 27 10 17 1 28 10 12 1 29 12 13 1 30 12 14 1 31 12 28 1 32 14 15 1 33 14 45 1 34 14 46 1 35 15 16 1 36 15 17 1 37 15 27 1 38 17 18 1 39 17 19 1 40 19 20 1 41 19 47 1 42 19 48 1 43 20 21 1 44 20 49 1 45 20 50 1 46 21 22 1 47 21 51 1 48 21 52 1 49 22 23 1 50 22 53 1 51 22 54 1 52 23 24 1 53 23 55 1 54 23 56 1 55 24 25 1 56 24 57 1 57 24 58 1 58 25 26 2 59 25 62 1 60 27 59 1 61 28 60 1 62 29 61 1 @MOLECULE ZINC13509058 14 13 0 0 0 SMALL USER_CHARGES (2E,4Z)-hexa-2,4-dienedioic acid @ATOM 1 C1 -1.3048 -2.2237 0.7035 C.2 1 <0> -0.1073 2 C2 -1.2987 -0.8859 0.8932 C.2 1 <0> -0.2087 3 C3 -0.0860 -0.2196 1.3831 C.2 1 <0> 0.4823 4 O1 0.9128 -0.8713 1.6180 O.co2 1 <0> -0.6320 5 O2 -0.0799 1.1155 1.5725 O.co2 1 <0> -0.7919 6 C4 -2.5131 -2.8876 0.2154 C.2 1 <0> -0.1054 7 C5 -2.4821 -4.2014 -0.0988 C.2 1 <0> -0.1873 8 C6 -1.2035 -4.9222 -0.1151 C.2 1 <0> 0.4742 9 O3 -0.1633 -4.3186 0.0608 O.co2 1 <0> -0.6068 10 O4 -1.1829 -6.2541 -0.3253 O.co2 1 <0> -0.7828 11 H1 -0.4010 -2.8135 0.9162 H 1 <0> 0.1808 12 H2 -2.2025 -0.2961 0.6805 H 1 <0> 0.0861 13 H3 -3.4471 -2.3174 0.1041 H 1 <0> 0.0977 14 H4 -3.4150 -4.7308 -0.3424 H 1 <0> 0.1010 @BOND 1 1 2 2 2 1 6 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 5 1 8 6 7 2 9 6 13 1 10 7 8 1 11 7 14 1 12 8 9 2 13 8 10 1 @MOLECULE ZINC03977952 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0888 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1096 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0842 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0870 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0866 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0857 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0748 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0612 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0913 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2258 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0636 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3686 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3430 14 C7 2.6640 -1.8463 2.6456 C.3 1 <0> 0.0727 15 H6 2.8396 -0.9370 2.0707 H 1 <0> 0.1130 16 C8 3.6350 -2.9748 2.2161 C.3 1 <0> 0.0650 17 H7 3.2393 -3.9468 2.5106 H 1 <0> 0.0943 18 O3 4.8596 -2.7023 2.9157 O.3 1 <0> -0.3551 19 C9 4.5894 -1.9341 4.0941 C.3 1 <0> 0.2492 20 C10 3.0708 -1.6559 4.1323 C.3 1 <0> 0.1026 21 H8 2.5603 -2.3779 4.7696 H 1 <0> 0.0961 22 O4 2.8084 -0.3192 4.5641 O.3 1 <0> -0.5236 23 C11 5.0040 -2.7255 5.3361 C.3 1 <0> 0.0501 24 O5 6.4083 -2.9860 5.2881 O.3 1 <0> -0.5608 25 O6 5.3064 -0.6990 4.0426 O.3 1 <0> -0.5343 26 C12 3.8638 -2.9315 0.7039 C.3 1 <0> 0.0782 27 O7 4.6665 -4.0468 0.3116 O.3 1 <0> -0.5608 28 O8 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5586 29 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5543 30 O10 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5446 31 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5675 32 H9 -0.5459 1.8868 -0.8726 H 1 <0> 0.0657 33 H10 -0.5289 1.8773 0.9072 H 1 <0> 0.0702 34 H11 3.0455 -0.1501 5.4862 H 1 <0> 0.3849 35 H12 4.7722 -2.1466 6.2300 H 1 <0> 0.0661 36 H13 4.4601 -3.6698 5.3635 H 1 <0> 0.0619 37 H14 6.7418 -3.4854 6.0460 H 1 <0> 0.3864 38 H15 6.2672 -0.8031 4.0103 H 1 <0> 0.3919 39 H16 2.9038 -2.9761 0.1898 H 1 <0> 0.0570 40 H17 4.3747 -2.0055 0.4401 H 1 <0> 0.0600 41 H18 4.8522 -4.0835 -0.6367 H 1 <0> 0.3835 42 H19 -0.2092 -4.2863 2.0604 H 1 <0> 0.3934 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3956 44 H21 -3.1339 -0.3252 0.9618 H 1 <0> 0.3890 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 20 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 19 20 1 29 19 23 1 30 19 25 1 31 20 21 1 32 20 22 1 33 22 34 1 34 23 24 1 35 23 35 1 36 23 36 1 37 24 37 1 38 25 38 1 39 26 27 1 40 26 39 1 41 26 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 @MOLECULE ZINC12495612 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0221 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3013 3 C2 -1.2014 -0.6380 0.0101 C.ar 1 <0> 0.0862 4 C3 -2.3683 0.0980 0.0195 C.ar 1 <0> -0.0943 5 C4 -3.5974 -0.5616 0.0286 C.ar 1 <0> -0.2094 6 C5 -3.6552 -1.9665 0.0337 C.ar 1 <0> 0.1479 7 C6 -2.4711 -2.6930 0.0204 C.ar 1 <0> -0.1765 8 C7 -1.2551 -2.0345 0.0031 C.ar 1 <0> 0.1663 9 O2 -0.1020 -2.7518 -0.0151 O.3 1 <0> -0.2732 10 C8 -0.2237 -4.1756 -0.0213 C.3 1 <0> 0.2224 11 H1 -0.9030 -4.4859 0.7726 H 1 <0> 0.0771 12 C9 1.1521 -4.8067 0.2083 C.3 1 <0> 0.0635 13 H2 1.8430 -4.4646 -0.5623 H 1 <0> 0.0943 14 C10 1.0236 -6.3315 0.1402 C.3 1 <0> 0.0866 15 H3 0.3717 -6.6786 0.9419 H 1 <0> 0.0772 16 C11 0.4234 -6.7224 -1.2138 C.3 1 <0> 0.0866 17 H4 0.2771 -7.8019 -1.2493 H 1 <0> 0.0884 18 C12 -0.9242 -6.0174 -1.3885 C.3 1 <0> 0.1088 19 H5 -1.6127 -6.3519 -0.6125 H 1 <0> 0.0879 20 O3 -0.7385 -4.6044 -1.2836 O.3 1 <0> -0.3672 21 C13 -1.5024 -6.3555 -2.7641 C.3 1 <0> 0.0890 22 O4 -2.8109 -5.7934 -2.8820 O.3 1 <0> -0.5669 23 O5 1.3105 -6.3260 -2.2616 O.3 1 <0> -0.5452 24 O6 2.3148 -6.9269 0.2825 O.3 1 <0> -0.5531 25 O7 1.6441 -4.4246 1.4944 O.3 1 <0> -0.5577 26 O8 -4.8456 -2.5981 0.0580 O.3 1 <0> -0.2122 27 C14 -5.9844 -1.9625 -0.2240 C.2 1 <0> 0.1349 28 C15 -6.0828 -0.6072 -0.2503 C.2 1 <0> -0.2464 29 C16 -4.8701 0.1843 0.0302 C.2 1 <0> 0.4328 30 O9 -4.9168 1.3825 0.2501 O.2 1 <0> -0.4496 31 C17 -7.3739 0.0576 -0.5526 C.ar 1 <0> -0.0326 32 C18 -7.5127 0.8190 -1.7119 C.ar 1 <0> -0.0786 33 C19 -8.7146 1.4360 -1.9902 C.ar 1 <0> -0.1424 34 C20 -9.7850 1.2996 -1.1171 C.ar 1 <0> 0.1100 35 C21 -9.6498 0.5424 0.0384 C.ar 1 <0> -0.1433 36 C22 -8.4526 -0.0825 0.3190 C.ar 1 <0> -0.0882 37 O10 -10.9678 1.9092 -1.3939 O.3 1 <0> -0.4991 38 H6 1.0053 1.8021 0.0021 H 1 <0> 0.1066 39 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0586 40 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0593 41 H9 -2.3304 1.1774 0.0202 H 1 <0> 0.1565 42 H10 -2.5003 -3.7726 0.0191 H 1 <0> 0.1564 43 H11 -0.8583 -5.9426 -3.5404 H 1 <0> 0.0701 44 H12 -1.5604 -7.4380 -2.8777 H 1 <0> 0.0673 45 H13 -3.2392 -5.9687 -3.7312 H 1 <0> 0.3854 46 H14 2.1864 -6.7325 -2.2103 H 1 <0> 0.3903 47 H15 2.7558 -6.7153 1.1167 H 1 <0> 0.3967 48 H16 1.7459 -3.4698 1.6088 H 1 <0> 0.3961 49 H17 -6.8646 -2.5495 -0.4408 H 1 <0> 0.2003 50 H18 -6.6800 0.9261 -2.3912 H 1 <0> 0.1259 51 H19 -8.8227 2.0261 -2.8882 H 1 <0> 0.1319 52 H20 -10.4844 0.4385 0.7159 H 1 <0> 0.1323 53 H21 -8.3495 -0.6755 1.2157 H 1 <0> 0.1292 54 H22 -11.5772 1.3675 -1.9137 H 1 <0> 0.3919 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 41 1 10 5 29 1 11 5 6 ar 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 42 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 43 1 35 21 44 1 36 22 45 1 37 23 46 1 38 24 47 1 39 25 48 1 40 26 27 1 41 27 28 2 42 27 49 1 43 28 29 1 44 28 31 1 45 29 30 2 46 31 36 ar 47 31 32 ar 48 32 33 ar 49 32 50 1 50 33 34 ar 51 33 51 1 52 34 35 ar 53 34 37 1 54 35 36 ar 55 35 52 1 56 36 53 1 57 37 54 1 @MOLECULE ZINC01832155 28 28 0 0 0 SMALL USER_CHARGES 2-[(3-oxo-3-phenyl-propyl)amino]acetic acid @ATOM 1 C1 -0.0555 4.2372 0.0248 C.ar 1 <0> -0.0787 2 C2 1.1544 3.5653 0.0097 C.ar 1 <0> -0.1304 3 C3 1.1815 2.1867 0.0025 C.ar 1 <0> -0.0554 4 C4 -0.0179 1.4674 0.0101 C.ar 1 <0> -0.1806 5 C5 -1.2364 2.1538 0.0196 C.ar 1 <0> -0.0735 6 C6 -1.2467 3.5326 0.0320 C.ar 1 <0> -0.1312 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4086 8 O1 1.0602 -0.5960 -0.0113 O.2 1 <0> -0.4417 9 C8 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1869 10 C9 -0.9927 -2.2755 -0.0007 C.3 1 <0> 0.0011 11 C10 -2.0053 -4.4749 -0.0028 C.3 1 <0> -0.0504 12 C11 -3.3201 -5.2113 0.0058 C.2 1 <0> 0.4492 13 O2 -4.3584 -4.5935 0.0190 O.co2 1 <0> -0.6225 14 H1 -0.0701 5.3171 0.0308 H 1 <0> 0.1319 15 H2 2.0798 4.1222 0.0039 H 1 <0> 0.1336 16 H3 2.1264 1.6638 -0.0093 H 1 <0> 0.1361 17 H4 -2.1667 1.6054 0.0214 H 1 <0> 0.1318 18 H5 -2.1868 4.0641 0.0431 H 1 <0> 0.1334 19 H6 -1.8124 -0.5453 0.8330 H 1 <0> 0.1090 20 H7 -1.8762 -0.5150 -0.8728 H 1 <0> 0.1236 21 H8 -0.4261 -2.5263 -0.8975 H 1 <0> 0.1335 22 H9 -0.4091 -2.5358 0.8824 H 1 <0> 0.1330 23 H10 -1.4458 -4.7409 -0.8996 H 1 <0> 0.1329 24 H11 -1.4288 -4.7504 0.8802 H 1 <0> 0.1327 25 N1 -2.2645 -3.0228 0.0074 N.4 1 <0> -0.4990 26 H12 -2.8109 -2.7704 -0.8244 H 1 <0> 0.4320 27 H13 -2.7949 -2.7794 0.8522 H 1 <0> 0.4321 28 O3 -3.3377 -6.5534 -0.0013 O.co2 1 <0> -0.7041 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 19 1 17 9 20 1 18 10 21 1 19 10 22 1 20 10 25 1 21 11 12 1 22 11 23 1 23 11 24 1 24 11 25 1 25 12 13 2 26 12 28 1 27 25 26 1 28 25 27 1 @MOLECULE ZINC32786787 19 18 0 0 0 SMALL USER_CHARGES [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate @ATOM 1 C1 2.0397 1.1274 -1.2607 C.3 1 <0> 0.1442 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1296 3 H1 1.1154 2.6484 0.0058 H 1 <0> 0.0658 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0213 5 H2 2.2273 0.0263 1.2442 H 1 <0> 0.0943 6 C4 1.3215 1.5418 2.4776 C.2 1 <0> 0.3141 7 O1 1.8493 2.2831 3.2715 O.2 1 <0> -0.4566 8 O2 3.3610 1.7129 1.2285 O.3 1 <0> -0.5644 9 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5609 10 O4 1.3761 1.6453 -2.4154 O.3 1 <0> -0.7539 11 P1 1.8958 1.3834 -3.9166 P.3 1 <0> 2.1351 12 O5 2.0263 -0.0728 -4.1465 O.2 1 <0> -1.1662 13 O6 0.8407 1.9998 -4.9649 O.3 1 <0> -1.1809 14 O7 3.3285 2.0893 -4.1193 O.3 1 <0> -1.2013 15 H3 3.0685 1.5149 -1.2244 H 1 <0> 0.0618 16 H4 2.0633 0.0289 -1.3132 H 1 <0> 0.0407 17 H5 0.2991 1.1789 2.6595 H 1 <0> 0.0997 18 H6 4.0678 1.5065 2.0457 H 1 <0> 0.4020 19 H7 -0.7021 1.1602 0.8400 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 10 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 17 1 13 8 18 1 14 9 19 1 15 10 11 1 16 11 12 2 17 11 13 1 18 11 14 1 @MOLECULE ZINC12495605 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0221 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3006 3 C2 -1.2014 -0.6380 0.0101 C.ar 1 <0> 0.0846 4 C3 -2.3683 0.0980 0.0195 C.ar 1 <0> -0.0964 5 C4 -3.5974 -0.5616 0.0286 C.ar 1 <0> -0.2096 6 C5 -3.6552 -1.9665 0.0337 C.ar 1 <0> 0.1477 7 C6 -2.4711 -2.6930 0.0204 C.ar 1 <0> -0.1761 8 C7 -1.2551 -2.0345 0.0031 C.ar 1 <0> 0.1625 9 O2 -0.1020 -2.7518 -0.0151 O.3 1 <0> -0.2984 10 C8 -0.2237 -4.1756 -0.0213 C.3 1 <0> 0.2088 11 H1 -0.8522 -4.4830 -0.8571 H 1 <0> 0.1195 12 C9 1.1638 -4.8060 -0.1672 C.3 1 <0> 0.0678 13 H2 1.0681 -5.8908 -0.2127 H 1 <0> 0.1030 14 C10 2.0218 -4.4182 1.0411 C.3 1 <0> 0.0836 15 H3 2.1590 -3.3370 1.0588 H 1 <0> 0.0836 16 C11 1.3117 -4.8657 2.3224 C.3 1 <0> 0.0906 17 H4 1.8886 -4.5447 3.1897 H 1 <0> 0.0844 18 C12 -0.0815 -4.2330 2.3720 C.3 1 <0> 0.1008 19 H5 0.0132 -3.1477 2.4082 H 1 <0> 0.0900 20 O3 -0.8159 -4.6087 1.2049 O.3 1 <0> -0.3539 21 C13 -0.8200 -4.7225 3.6194 C.3 1 <0> 0.0892 22 O4 -2.0731 -4.0442 3.7279 O.3 1 <0> -0.5655 23 O5 1.1914 -6.2896 2.3293 O.3 1 <0> -0.5492 24 O6 3.2951 -5.0602 0.9490 O.3 1 <0> -0.5595 25 O7 1.7809 -4.3303 -1.3650 O.3 1 <0> -0.5494 26 O8 -4.8456 -2.5981 0.0580 O.3 1 <0> -0.2117 27 C14 -5.9844 -1.9625 -0.2240 C.2 1 <0> 0.1337 28 C15 -6.0828 -0.6072 -0.2503 C.2 1 <0> -0.2470 29 C16 -4.8701 0.1843 0.0302 C.2 1 <0> 0.4326 30 O9 -4.9168 1.3825 0.2501 O.2 1 <0> -0.4507 31 C17 -7.3739 0.0576 -0.5526 C.ar 1 <0> -0.0324 32 C18 -7.5127 0.8190 -1.7119 C.ar 1 <0> -0.0790 33 C19 -8.7146 1.4360 -1.9902 C.ar 1 <0> -0.1426 34 C20 -9.7850 1.2996 -1.1171 C.ar 1 <0> 0.1098 35 C21 -9.6498 0.5424 0.0384 C.ar 1 <0> -0.1432 36 C22 -8.4526 -0.0825 0.3190 C.ar 1 <0> -0.0881 37 O10 -10.9678 1.9092 -1.3939 O.3 1 <0> -0.4991 38 H6 1.0053 1.8021 0.0021 H 1 <0> 0.1057 39 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0580 40 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0586 41 H9 -2.3304 1.1774 0.0202 H 1 <0> 0.1547 42 H10 -2.5003 -3.7726 0.0191 H 1 <0> 0.1620 43 H11 -0.9934 -5.7958 3.5412 H 1 <0> 0.0687 44 H12 -0.2169 -4.5154 4.5034 H 1 <0> 0.0639 45 H13 -2.5964 -4.3056 4.4980 H 1 <0> 0.3838 46 H14 2.0378 -6.7560 2.2949 H 1 <0> 0.3892 47 H15 3.7972 -4.8261 0.1564 H 1 <0> 0.3949 48 H16 1.2878 -4.5376 -2.1706 H 1 <0> 0.3876 49 H17 -6.8646 -2.5495 -0.4408 H 1 <0> 0.1998 50 H18 -6.6800 0.9261 -2.3912 H 1 <0> 0.1256 51 H19 -8.8227 2.0261 -2.8882 H 1 <0> 0.1317 52 H20 -10.4844 0.4385 0.7159 H 1 <0> 0.1324 53 H21 -8.3495 -0.6755 1.2157 H 1 <0> 0.1294 54 H22 -11.5772 1.3675 -1.9137 H 1 <0> 0.3919 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 41 1 10 5 29 1 11 5 6 ar 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 42 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 43 1 35 21 44 1 36 22 45 1 37 23 46 1 38 24 47 1 39 25 48 1 40 26 27 1 41 27 28 2 42 27 49 1 43 28 29 1 44 28 31 1 45 29 30 2 46 31 36 ar 47 31 32 ar 48 32 33 ar 49 32 50 1 50 33 34 ar 51 33 51 1 52 34 35 ar 53 34 37 1 54 35 36 ar 55 35 52 1 56 36 53 1 57 37 54 1 @MOLECULE ZINC04095867 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0209 2 N1 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4509 3 C2 0.0054 -0.6462 -1.1521 C.ar 1 <0> 0.3811 4 N2 0.0229 -1.9600 -1.2296 N.ar 1 <0> -0.4569 5 C3 0.0386 -2.7035 -0.1278 C.ar 1 <0> 0.3213 6 C4 0.0363 -2.0677 1.1250 C.ar 1 <0> -0.0675 7 C5 0.0220 -0.6627 1.1560 C.ar 1 <0> 0.5457 8 N3 0.0241 0.0190 2.3603 N.pl3 1 <0> -0.7802 9 N4 0.0544 -3.0413 2.0668 N.2 1 <0> -0.4441 10 C6 0.0672 -4.2058 1.4858 C.2 1 <0> 0.3123 11 N5 0.0582 -4.0506 0.1316 N.pl3 1 <0> -0.4448 12 C7 0.0674 -5.1251 -0.8641 C.3 1 <0> 0.2998 13 H1 -0.5376 -4.8469 -1.7271 H 1 <0> 0.1366 14 C8 1.5149 -5.4407 -1.3015 C.3 1 <0> 0.0786 15 H2 2.2214 -5.1438 -0.5263 H 1 <0> 0.0881 16 C9 1.5257 -6.9749 -1.4849 C.3 1 <0> 0.0490 17 H3 2.2374 -7.4364 -0.8005 H 1 <0> 0.0930 18 C10 0.0833 -7.4046 -1.1367 C.3 1 <0> 0.0506 19 H4 -0.5198 -7.4779 -2.0418 H 1 <0> 0.1064 20 O1 -0.4211 -6.3536 -0.2827 O.3 1 <0> -0.3435 21 C11 0.0907 -8.7418 -0.3932 C.3 1 <0> 0.0805 22 O2 -1.2539 -9.1777 -0.1836 O.3 1 <0> -0.5646 23 O3 1.8399 -7.3153 -2.8367 O.3 1 <0> -0.5380 24 O4 1.8202 -4.7842 -2.5335 O.3 1 <0> -0.5297 25 H5 1.0048 1.8381 0.0023 H 1 <0> 0.1200 26 H6 -0.5450 1.8219 -0.8730 H 1 <0> 0.1343 27 H7 -0.5280 1.8123 0.9069 H 1 <0> 0.1081 28 H8 -0.0071 -0.0717 -2.0665 H 1 <0> 0.2503 29 H9 0.0110 0.9889 2.3687 H 1 <0> 0.4267 30 H10 0.0833 -5.1550 2.0007 H 1 <0> 0.2473 31 H11 0.6252 -9.4841 -0.9859 H 1 <0> 0.0725 32 H12 0.5873 -8.6194 0.5694 H 1 <0> 0.0624 33 H13 -1.3255 -10.0213 0.2837 H 1 <0> 0.3921 34 H14 1.8603 -8.2668 -3.0082 H 1 <0> 0.3945 35 H15 2.7175 -4.9481 -2.8547 H 1 <0> 0.3997 36 H16 0.0387 -0.4731 3.1961 H 1 <0> 0.4483 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 28 1 9 4 5 ar 10 5 11 1 11 5 6 ar 12 6 7 ar 13 6 9 1 14 7 8 1 15 8 29 1 16 8 36 1 17 9 10 2 18 10 11 1 19 10 30 1 20 11 12 1 21 12 13 1 22 12 20 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 31 1 35 21 32 1 36 22 33 1 37 23 34 1 38 24 35 1 @MOLECULE ZINC05226314 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.1123 2 C2 1.1684 2.0934 0.0021 C.ar 1 <0> -0.1429 3 C3 2.3774 1.4292 -0.0134 C.ar 1 <0> -0.0586 4 C4 2.4034 0.0337 -0.0211 C.ar 1 <0> -0.1268 5 C5 1.2043 -0.6806 -0.0130 C.ar 1 <0> -0.0783 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1432 7 C7 3.6954 -0.6846 -0.0382 C.2 1 <0> 0.5100 8 O1 3.7149 -1.9005 -0.0449 O.2 1 <0> -0.5120 9 S1 5.2068 0.2209 -0.0489 S.3 1 <0> -0.9648 10 H1 -0.9605 1.9041 0.0260 H 1 <0> 0.1162 11 H2 1.1468 3.1732 0.0081 H 1 <0> 0.1200 12 H3 3.3017 1.9878 -0.0199 H 1 <0> 0.1485 13 H4 1.2176 -1.7605 -0.0192 H 1 <0> 0.1255 14 H5 -0.9265 -0.5556 0.0082 H 1 <0> 0.1185 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC12496524 56 56 0 0 0 SMALL USER_CHARGES (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 8.7652 0.0165 -0.2334 C.3 1 <0> -0.1522 2 C2 7.3414 -0.5429 -0.2603 C.3 1 <0> -0.1277 3 C3 6.3399 0.6036 -0.1068 C.3 1 <0> -0.1189 4 C4 4.9161 0.0441 -0.1336 C.3 1 <0> -0.1165 5 C5 3.9147 1.1906 0.0199 C.3 1 <0> -0.1554 6 C6 2.5123 0.6395 -0.0065 C.2 1 <0> 0.3757 7 O1 2.3316 -0.5533 -0.1356 O.2 1 <0> -0.4513 8 C7 1.3692 1.5426 0.1233 C.2 1 <0> -0.2428 9 C8 0.1272 1.0546 0.0999 C.2 1 <0> -0.0475 10 C9 -1.0508 1.9857 0.2274 C.3 1 <0> -0.0618 11 H1 -0.7041 3.0136 0.3336 H 1 <0> 0.0977 12 C10 -1.9603 1.8602 -1.0123 C.3 1 <0> 0.1093 13 H2 -1.8271 0.8877 -1.4862 H 1 <0> 0.0703 14 C11 -3.3953 1.9986 -0.4462 C.3 1 <0> -0.1925 15 C12 -3.3071 1.2362 0.8992 C.3 1 <0> 0.1090 16 H3 -3.3931 0.1621 0.7354 H 1 <0> 0.0692 17 C13 -1.9071 1.5890 1.4428 C.3 1 <0> -0.0670 18 H4 -1.9766 2.4246 2.1393 H 1 <0> 0.0920 19 C14 -1.2944 0.3734 2.1412 C.3 1 <0> -0.0962 20 C15 -2.0711 0.0710 3.3967 C.2 1 <0> -0.1648 21 C16 -2.5323 -1.1370 3.6067 C.2 1 <0> -0.1404 22 C17 -2.1357 -2.2650 2.6894 C.3 1 <0> -0.1030 23 C18 -1.5591 -3.4160 3.5162 C.3 1 <0> -0.0910 24 C19 -1.1564 -4.5612 2.5849 C.3 1 <0> -0.1581 25 C20 -0.5885 -5.6949 3.3993 C.2 1 <0> 0.4579 26 O2 -0.5134 -5.5970 4.6012 O.co2 1 <0> -0.6424 27 O3 -4.3233 1.6870 1.7971 O.3 1 <0> -0.5553 28 O4 -1.6860 2.9101 -1.9421 O.3 1 <0> -0.5612 29 H5 8.9378 0.5252 0.7150 H 1 <0> 0.0528 30 H6 9.4786 -0.8002 -0.3428 H 1 <0> 0.0529 31 H7 8.8934 0.7232 -1.0534 H 1 <0> 0.0517 32 H8 7.2132 -1.2496 0.5596 H 1 <0> 0.0638 33 H9 7.1687 -1.0516 -1.2088 H 1 <0> 0.0617 34 H10 6.4682 1.3102 -0.9267 H 1 <0> 0.0601 35 H11 6.5126 1.1122 0.8417 H 1 <0> 0.0616 36 H12 4.7879 -0.6626 0.6863 H 1 <0> 0.0708 37 H13 4.7435 -0.4646 -1.0821 H 1 <0> 0.0678 38 H14 4.0324 1.8389 -0.7323 H 1 <0> 0.0867 39 H15 4.0874 1.6992 0.9684 H 1 <0> 0.0961 40 H16 1.5301 2.6043 0.2382 H 1 <0> 0.1295 41 H17 -0.0337 -0.0072 -0.0150 H 1 <0> 0.1302 42 H18 -3.6459 3.0464 -0.2807 H 1 <0> 0.0873 43 H19 -4.1198 1.5273 -1.1104 H 1 <0> 0.0731 44 H20 -1.3337 -0.4873 1.4735 H 1 <0> 0.0822 45 H21 -0.2569 0.5867 2.3983 H 1 <0> 0.0738 46 H22 -2.2475 0.8503 4.1234 H 1 <0> 0.1049 47 H23 -3.1967 -1.3246 4.4372 H 1 <0> 0.1063 48 H24 -3.0117 -2.6137 2.1426 H 1 <0> 0.0628 49 H25 -1.3836 -1.9121 1.9838 H 1 <0> 0.0690 50 H26 -0.6830 -3.0673 4.0631 H 1 <0> 0.0599 51 H27 -2.3112 -3.7689 4.2219 H 1 <0> 0.0595 52 H28 -2.0325 -4.9099 2.0380 H 1 <0> 0.0611 53 H29 -0.4043 -4.2083 1.8793 H 1 <0> 0.0623 54 H30 -5.2240 1.5412 1.4768 H 1 <0> 0.3762 55 H31 -2.2299 2.8798 -2.7411 H 1 <0> 0.3800 56 O5 -0.1660 -6.8135 2.7893 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 1 33 15 17 1 34 15 27 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 2 41 20 46 1 42 21 22 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 52 1 52 24 53 1 53 25 26 2 54 25 56 1 55 27 54 1 56 28 55 1 @MOLECULE ZINC17175239 32 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one @ATOM 1 C1 4.8523 0.3015 0.2037 C.3 1 <0> -0.0932 2 C2 3.6706 1.2298 0.0907 C.2 1 <0> -0.2784 3 C3 2.4081 0.7407 0.1061 C.2 1 <0> 0.1871 4 N1 1.3581 1.6025 -0.0023 N.am 1 <0> -0.5403 5 C4 1.5738 2.9261 -0.1132 C.2 1 <0> 0.6439 6 O1 0.6218 3.6834 -0.2042 O.2 1 <0> -0.4942 7 N2 2.8095 3.4228 -0.1248 N.2 1 <0> -0.6238 8 C5 3.8624 2.6218 -0.0269 C.2 1 <0> 0.5098 9 N3 5.1341 3.1462 -0.0404 N.pl3 1 <0> -0.8406 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2913 11 H1 0.0490 -0.0104 -0.0591 H 1 <0> 0.1036 12 C7 -0.7544 1.5929 1.2600 C.3 1 <0> -0.1427 13 C8 -1.9753 2.3580 0.6938 C.3 1 <0> 0.1047 14 H2 -2.8863 2.3307 1.3097 H 1 <0> 0.0785 15 C9 -2.1016 1.7597 -0.7304 C.3 1 <0> 0.0559 16 H3 -2.6445 0.8045 -0.7841 H 1 <0> 0.0874 17 O2 -0.7267 1.5713 -1.1413 O.3 1 <0> -0.3481 18 C10 -2.8127 2.7398 -1.6655 C.3 1 <0> 0.0847 19 O3 -3.0196 2.1206 -2.9366 O.3 1 <0> -0.5975 20 O4 -1.7153 3.7620 0.6360 O.3 1 <0> -0.5597 21 H4 4.4968 -0.7362 0.2858 H 1 <0> 0.0713 22 H5 5.4377 0.5604 1.0983 H 1 <0> 0.0681 23 H6 5.4849 0.4028 -0.6905 H 1 <0> 0.0687 24 H7 2.2352 -0.3213 0.1997 H 1 <0> 0.1685 25 H8 5.2801 4.2326 -0.1323 H 1 <0> 0.4346 26 H9 6.0050 2.4791 0.0407 H 1 <0> 0.4331 27 H10 -1.0556 0.7357 1.8800 H 1 <0> 0.1009 28 H11 -0.0887 2.2490 1.8400 H 1 <0> 0.0981 29 H12 -3.7839 3.0209 -1.2322 H 1 <0> 0.0549 30 H13 -2.1936 3.6401 -1.7927 H 1 <0> 0.0641 31 H14 -3.5201 2.6755 -3.7438 H 1 <0> 0.4118 32 H15 -2.4857 4.4488 0.2555 H 1 <0> 0.3975 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 am 10 4 10 1 11 5 6 2 12 5 7 1 13 7 8 2 14 8 9 1 15 9 25 1 16 9 26 1 17 10 11 1 18 10 17 1 19 10 12 1 20 12 13 1 21 12 27 1 22 12 28 1 23 13 14 1 24 13 15 1 25 13 20 1 26 15 16 1 27 15 17 1 28 15 18 1 29 18 19 1 30 18 29 1 31 18 30 1 32 19 31 1 33 20 32 1 @MOLECULE ZINC05385354 19 20 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one @ATOM 1 C1 -0.0167 1.3785 0.0096 C.ar 1 <0> -0.1075 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1072 3 C3 1.2061 -0.6847 -0.0137 C.ar 1 <0> -0.1053 4 C4 2.3967 0.0207 -0.0219 C.ar 1 <0> 0.0864 5 C5 2.3778 1.4145 -0.0134 C.ar 1 <0> 0.0884 6 C6 1.1689 2.0903 0.0021 C.ar 1 <0> -0.1198 7 N1 3.5913 2.1168 -0.0205 N.am 1 <0> -0.6566 8 C7 4.7252 1.4609 -0.3509 C.2 1 <0> 0.4990 9 O1 5.7906 2.0404 -0.3348 O.2 1 <0> -0.4809 10 C8 4.6608 0.0059 -0.7402 C.3 1 <0> 0.2680 11 H1 4.4910 -0.0753 -1.8138 H 1 <0> 0.1038 12 O2 3.5896 -0.6319 -0.0399 O.3 1 <0> -0.3334 13 O3 5.8949 -0.6314 -0.4043 O.3 1 <0> -0.5094 14 H2 -0.9601 1.9041 0.0169 H 1 <0> 0.1356 15 H3 -0.9270 -0.5546 0.0080 H 1 <0> 0.1376 16 H4 1.2170 -1.7647 -0.0198 H 1 <0> 0.1416 17 H5 1.1523 3.1702 0.0079 H 1 <0> 0.1361 18 H6 3.6163 3.0591 0.2081 H 1 <0> 0.4212 19 H7 5.9253 -1.5719 -0.6271 H 1 <0> 0.4024 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 12 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 am 14 7 18 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 19 1 @MOLECULE ZINC02384790 28 27 0 0 0 SMALL USER_CHARGES 2-amino-5-(1-carboxyethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 2.4154 6.2172 1.4495 C.3 1 <0> -0.1385 2 C2 2.5343 5.7167 0.0086 C.3 1 <0> 0.0935 3 H1 1.6821 6.0717 -0.5709 H 1 <0> 0.0898 4 C3 3.8093 6.2398 -0.6013 C.2 1 <0> 0.4636 5 O1 4.6484 5.4681 -1.0016 O.co2 1 <0> -0.6387 6 N1 2.5542 4.2519 0.0005 N.am 1 <0> -0.6979 7 C4 1.3963 3.5622 0.0079 C.2 1 <0> 0.5037 8 O2 0.3379 4.1542 0.0211 O.2 1 <0> -0.5459 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1529 10 C6 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1130 11 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0159 12 H2 0.6044 -0.3639 0.8362 H 1 <0> 0.1390 13 C8 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4600 14 O3 -2.0063 -0.9018 -0.8420 O.co2 1 <0> -0.6197 15 H3 2.4006 7.3071 1.4555 H 1 <0> 0.0725 16 H4 1.4932 5.8389 1.8906 H 1 <0> 0.0492 17 H5 3.2677 5.8622 2.0289 H 1 <0> 0.0482 18 H6 3.4007 3.7784 -0.0101 H 1 <0> 0.4039 19 H7 1.9439 1.6943 0.8826 H 1 <0> 0.1036 20 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.0815 21 H9 -0.5459 1.8868 -0.8726 H 1 <0> 0.0909 22 H10 -0.5289 1.8773 0.9072 H 1 <0> 0.1188 23 H11 0.6662 -1.4844 -1.2652 H 1 <0> 0.4307 24 H12 0.0411 -0.1584 -2.0506 H 1 <0> 0.4351 25 O4 4.0127 7.5629 -0.6998 O.co2 1 <0> -0.7516 26 O5 -1.9907 -0.5743 1.3433 O.co2 1 <0> -0.7041 27 N2 0.6046 -0.4677 -1.2603 N.4 1 <0> -0.6272 28 H13 1.5490 -0.0744 -1.3480 H 1 <0> 0.4213 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 25 1 10 6 7 am 11 6 18 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 19 1 16 9 20 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 11 13 1 22 11 27 1 23 13 14 2 24 13 26 1 25 23 27 1 26 24 27 1 27 27 28 1 @MOLECULE ZINC36178158 62 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1263 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1211 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1214 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1205 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1209 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1205 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1209 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1208 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1208 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1218 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1165 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1010 14 C14 4.4231 -12.1206 -7.6012 C.2 1 <0> -0.1163 15 C15 3.9428 -12.7765 -8.6284 C.2 1 <0> -0.2442 16 C16 3.9632 -14.2834 -8.6366 C.3 1 <0> 0.1258 17 H1 4.6211 -14.6334 -9.4321 H 1 <0> 0.1507 18 C17 2.5473 -14.8113 -8.8765 C.3 1 <0> -0.0034 19 H2 2.2157 -14.5219 -9.8737 H 1 <0> 0.1534 20 C18 2.5456 -16.3370 -8.7611 C.3 1 <0> 0.1041 21 O1 1.2509 -16.8387 -9.0990 O.3 1 <0> -0.7601 22 P1 0.8873 -18.4070 -9.0855 P.3 1 <0> 2.1022 23 O2 1.8969 -19.1850 -9.9965 O.2 1 <0> -1.1706 24 O3 0.9798 -18.9520 -7.6196 O.3 1 <0> -1.1709 25 O4 -0.5686 -18.6103 -9.6273 O.3 1 <0> -1.1486 26 N1 1.6365 -14.2434 -7.8735 N.4 1 <0> -0.6280 27 O5 4.4425 -14.7602 -7.3777 O.3 1 <0> -0.5324 28 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0531 29 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 30 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 31 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 32 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0604 33 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 34 H9 1.7408 -0.1202 -1.2645 H 1 <0> 0.0603 35 H10 1.2661 -2.3884 -0.3821 H 1 <0> 0.0606 36 H11 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0607 37 H12 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 38 H13 2.4777 -2.1435 -2.5317 H 1 <0> 0.0602 39 H14 2.0030 -4.4117 -1.6494 H 1 <0> 0.0606 40 H15 0.4533 -4.4279 -2.5247 H 1 <0> 0.0607 41 H16 1.6648 -4.1829 -4.6743 H 1 <0> 0.0603 42 H17 3.2146 -4.1667 -3.7990 H 1 <0> 0.0602 43 H18 2.7399 -6.4349 -2.9166 H 1 <0> 0.0608 44 H19 1.1901 -6.4511 -3.7919 H 1 <0> 0.0607 45 H20 2.4017 -6.2062 -5.9415 H 1 <0> 0.0605 46 H21 3.9515 -6.1900 -5.0662 H 1 <0> 0.0607 47 H22 3.4768 -8.4582 -4.1838 H 1 <0> 0.0618 48 H23 1.9270 -8.4744 -5.0591 H 1 <0> 0.0609 49 H24 3.1386 -8.2294 -7.2087 H 1 <0> 0.0621 50 H25 4.6884 -8.2132 -6.3334 H 1 <0> 0.0631 51 H26 4.2137 -10.4814 -5.4510 H 1 <0> 0.0666 52 H27 2.6639 -10.4976 -6.3263 H 1 <0> 0.0605 53 H28 3.8755 -10.2527 -8.4759 H 1 <0> 0.0708 54 H29 5.4252 -10.2365 -7.6006 H 1 <0> 0.0811 55 H30 4.8337 -12.6597 -6.7602 H 1 <0> 0.1249 56 H31 3.5321 -12.2374 -9.4693 H 1 <0> 0.1313 57 H32 3.2862 -16.7538 -9.4436 H 1 <0> 0.0870 58 H33 2.7911 -16.6243 -7.7388 H 1 <0> 0.0667 59 H34 1.9435 -14.5112 -6.9504 H 1 <0> 0.4225 60 H35 1.6377 -13.2372 -7.9496 H 1 <0> 0.4190 61 H36 3.9041 -14.4863 -6.6226 H 1 <0> 0.3673 62 H37 0.7028 -14.5915 -8.0317 H 1 <0> 0.4514 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 39 1 19 6 40 1 20 7 8 1 21 7 41 1 22 7 42 1 23 8 9 1 24 8 43 1 25 8 44 1 26 9 10 1 27 9 45 1 28 9 46 1 29 10 11 1 30 10 47 1 31 10 48 1 32 11 12 1 33 11 49 1 34 11 50 1 35 12 13 1 36 12 51 1 37 12 52 1 38 13 14 1 39 13 53 1 40 13 54 1 41 14 15 2 42 14 55 1 43 15 16 1 44 15 56 1 45 16 17 1 46 16 18 1 47 16 27 1 48 18 19 1 49 18 20 1 50 18 26 1 51 20 21 1 52 20 57 1 53 20 58 1 54 21 22 1 55 22 23 2 56 22 24 1 57 22 25 1 58 26 59 1 59 26 60 1 60 26 62 1 61 27 61 1 @MOLECULE ZINC01576200 28 27 0 0 0 SMALL USER_CHARGES 4-amino-5-(1-carboxyethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 0.5222 3.6385 -1.2327 C.3 1 <0> -0.1372 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0901 3 H1 0.7441 3.4725 0.9036 H 1 <0> 0.0964 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4610 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6269 6 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.6670 7 C4 2.9686 4.7362 0.4925 C.2 1 <0> 0.4992 8 O2 2.1115 5.4630 0.9485 O.2 1 <0> -0.5514 9 C5 4.4078 5.1831 0.4811 C.3 1 <0> 0.0122 10 H2 4.8747 4.8811 -0.4564 H 1 <0> 0.1570 11 C6 5.1514 4.5378 1.6522 C.3 1 <0> -0.1233 12 C7 6.6378 4.8911 1.5693 C.3 1 <0> -0.1697 13 C8 7.3703 4.2555 2.7229 C.2 1 <0> 0.4569 14 O3 6.7655 3.5885 3.5286 O.co2 1 <0> -0.6247 15 H3 0.5644 4.7277 -1.2273 H 1 <0> 0.0463 16 H4 1.0130 3.2604 -2.1295 H 1 <0> 0.0519 17 H5 -0.5188 3.3153 -1.2245 H 1 <0> 0.0787 18 H6 3.3195 2.9474 -0.3688 H 1 <0> 0.4142 19 H7 4.7416 4.9090 2.5916 H 1 <0> 0.0951 20 H8 5.0321 3.4554 1.6063 H 1 <0> 0.1200 21 H9 7.0476 4.5199 0.6300 H 1 <0> 0.0819 22 H10 6.7571 5.9735 1.6153 H 1 <0> 0.0589 23 H11 4.0392 7.0956 -0.1858 H 1 <0> 0.4324 24 H12 4.0407 6.9505 1.4710 H 1 <0> 0.4404 25 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7457 26 O5 8.6945 4.4304 2.8552 O.co2 1 <0> -0.7618 27 N2 4.4926 6.6486 0.6094 N.4 1 <0> -0.6262 28 H13 5.4801 6.9288 0.6330 H 1 <0> 0.4412 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 25 1 10 6 7 am 11 6 18 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 11 1 16 9 27 1 17 11 12 1 18 11 19 1 19 11 20 1 20 12 13 1 21 12 21 1 22 12 22 1 23 13 14 2 24 13 26 1 25 23 27 1 26 24 27 1 27 27 28 1 @MOLECULE ZINC08219605 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0713 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3227 3 N1 0.0052 -0.6383 -1.1532 N.ar 1 <0> -0.5587 4 C3 0.0234 -1.9627 -1.2051 C.ar 1 <0> 0.1986 5 C4 0.0392 -2.6830 -0.0267 C.ar 1 <0> -0.2389 6 C5 0.0354 -1.9801 1.1797 C.ar 1 <0> 0.4362 7 N2 0.0218 -0.6506 1.1498 N.ar 1 <0> -0.5864 8 N3 0.0503 -2.6568 2.3885 N.pl3 1 <0> -0.8390 9 C6 0.0597 -4.1898 -0.0427 C.3 1 <0> 0.1839 10 O1 0.0590 -4.6518 -1.3949 O.3 1 <0> -0.7630 11 P1 0.0782 -6.2130 -1.7882 P.3 1 <0> 2.2798 12 O2 1.2844 -6.9001 -1.1099 O.2 1 <0> -1.1142 13 O3 -1.2305 -6.8806 -1.3102 O.3 1 <0> -1.1263 14 O4 0.2044 -6.3623 -3.3862 O.3 1 <0> -1.0897 15 P2 0.5740 -7.5822 -4.3698 P.3 1 <0> 2.2098 16 O5 1.7393 -8.4223 -3.7447 O.2 1 <0> -1.1916 17 O6 -0.6835 -8.4965 -4.5631 O.3 1 <0> -1.2029 18 O7 1.0257 -7.0149 -5.7585 O.3 1 <0> -1.2024 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0757 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0796 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0741 22 H4 0.0255 -2.4724 -2.1572 H 1 <0> 0.1846 23 H5 0.0636 -3.6266 2.4014 H 1 <0> 0.4165 24 H6 0.0475 -2.1607 3.2221 H 1 <0> 0.3999 25 H7 0.9572 -4.5464 0.4627 H 1 <0> 0.0635 26 H8 -0.8226 -4.5706 0.4718 H 1 <0> 0.0595 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 9 1 12 6 7 ar 13 6 8 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 14 15 1 24 15 16 2 25 15 17 1 26 15 18 1 @MOLECULE ZINC14449691 62 61 0 0 0 SMALL USER_CHARGES 20-hydroxyicosanoic acid @ATOM 1 C1 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1206 2 C2 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1202 3 C3 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1205 4 C4 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 5 C5 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 6 C6 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 7 C7 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 8 C8 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 9 C9 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 10 C10 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 11 C11 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 12 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1203 14 C13 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1207 15 C14 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1204 16 C15 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1208 17 C16 11.8783 16.9722 -0.0202 C.3 1 <0> -0.1203 18 C17 13.3394 17.4259 -0.0317 C.3 1 <0> -0.1196 19 C18 13.3987 18.9548 -0.0241 C.3 1 <0> -0.1177 20 C19 14.8599 19.4085 -0.0356 C.3 1 <0> -0.1220 21 C20 14.9192 20.9373 -0.0280 C.3 1 <0> 0.0736 22 O2 16.2839 21.3611 -0.0387 O.3 1 <0> -0.5770 23 H1 9.2858 11.0905 0.8630 H 1 <0> 0.0602 24 H2 9.2688 11.1001 -0.9169 H 1 <0> 0.0602 25 H3 6.8090 11.4123 -0.8917 H 1 <0> 0.0598 26 H4 6.8260 11.4027 0.8882 H 1 <0> 0.0598 27 H5 7.7653 9.1080 0.8669 H 1 <0> 0.0601 28 H6 7.7483 9.1175 -0.9130 H 1 <0> 0.0601 29 H7 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 30 H8 5.3056 9.4201 0.8920 H 1 <0> 0.0595 31 H9 6.2449 7.1254 0.8707 H 1 <0> 0.0599 32 H10 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 33 H11 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 34 H12 3.7851 7.4376 0.8959 H 1 <0> 0.0587 35 H13 4.7244 5.1428 0.8746 H 1 <0> 0.0595 36 H14 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 37 H15 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 38 H16 2.2646 5.4550 0.8998 H 1 <0> 0.0553 39 H17 3.2039 3.1603 0.8785 H 1 <0> 0.0584 40 H18 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 41 H19 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 42 H20 0.7441 3.4725 0.9036 H 1 <0> 0.0612 43 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0600 44 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0600 45 H23 10.8063 13.0731 0.8591 H 1 <0> 0.0603 46 H24 10.7893 13.0826 -0.9207 H 1 <0> 0.0603 47 H25 9.8500 15.3774 -0.8994 H 1 <0> 0.0602 48 H26 9.8670 15.3678 0.8804 H 1 <0> 0.0602 49 H27 12.3268 15.0556 0.8553 H 1 <0> 0.0608 50 H28 12.3098 15.0652 -0.9246 H 1 <0> 0.0608 51 H29 11.3704 17.3600 -0.9033 H 1 <0> 0.0609 52 H30 11.3874 17.3504 0.8765 H 1 <0> 0.0609 53 H31 13.8472 17.0382 0.8514 H 1 <0> 0.0625 54 H32 13.8302 17.0478 -0.9285 H 1 <0> 0.0625 55 H33 12.8909 19.3425 -0.9072 H 1 <0> 0.0633 56 H34 12.9079 19.3330 0.8727 H 1 <0> 0.0632 57 H35 15.3677 19.0208 0.8475 H 1 <0> 0.0690 58 H36 15.3507 19.0303 -0.9323 H 1 <0> 0.0690 59 H37 14.4114 21.3251 -0.9111 H 1 <0> 0.0448 60 H38 14.4284 21.3155 0.8688 H 1 <0> 0.0448 61 H39 16.3976 22.3214 -0.0346 H 1 <0> 0.3799 62 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 13 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 12 2 33 11 62 1 34 13 14 1 35 13 43 1 36 13 44 1 37 14 15 1 38 14 45 1 39 14 46 1 40 15 16 1 41 15 47 1 42 15 48 1 43 16 17 1 44 16 49 1 45 16 50 1 46 17 18 1 47 17 51 1 48 17 52 1 49 18 19 1 50 18 53 1 51 18 54 1 52 19 20 1 53 19 55 1 54 19 56 1 55 20 21 1 56 20 57 1 57 20 58 1 58 21 22 1 59 21 59 1 60 21 60 1 61 22 61 1 @MOLECULE ZINC04349271 49 52 0 0 0 SMALL USER_CHARGES 2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 10.4241 -0.6801 -8.6115 C.ar 1 <0> -0.0928 2 C2 9.1234 -1.1391 -8.4998 C.ar 1 <0> -0.1236 3 C3 8.3276 -0.7184 -7.4547 C.ar 1 <0> -0.0784 4 C4 8.8374 0.1728 -6.5079 C.ar 1 <0> -0.0756 5 C5 10.1494 0.6360 -6.6298 C.ar 1 <0> -0.0795 6 C6 10.9357 0.2030 -7.6771 C.ar 1 <0> -0.1214 7 C7 7.9913 0.6279 -5.3866 C.2 1 <0> 0.2162 8 C8 8.5176 1.4959 -4.4808 C.2 1 <0> -0.3218 9 C9 7.7220 1.9427 -3.4003 C.2 1 <0> 0.4241 10 O1 8.1604 2.7204 -2.5690 O.2 1 <0> -0.4677 11 C10 6.3397 1.4301 -3.3180 C.ar 1 <0> -0.1867 12 C11 5.4827 1.8211 -2.2908 C.ar 1 <0> -0.0624 13 C12 4.1972 1.3147 -2.2462 C.ar 1 <0> 0.1006 14 C13 3.7600 0.4291 -3.2268 C.ar 1 <0> -0.1180 15 C14 4.6001 0.0420 -4.2483 C.ar 1 <0> -0.0975 16 C15 5.8974 0.5369 -4.3064 C.ar 1 <0> 0.1166 17 O2 6.7337 0.1691 -5.3004 O.3 1 <0> -0.2181 18 O3 3.3562 1.6869 -1.2449 O.3 1 <0> -0.3255 19 C16 2.0401 1.1304 -1.2626 C.3 1 <0> 0.2111 20 H1 2.1055 0.0428 -1.2927 H 1 <0> 0.1169 21 C17 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0680 22 H2 1.8408 1.2433 0.8809 H 1 <0> 0.0778 23 C18 1.1461 3.0871 0.0045 C.3 1 <0> 0.0811 24 H3 2.1347 3.5440 0.0476 H 1 <0> 0.0865 25 C19 0.4329 3.5286 -1.2772 C.3 1 <0> 0.0931 26 H4 0.3780 4.6168 -1.3071 H 1 <0> 0.0728 27 C20 1.2190 3.0225 -2.4895 C.3 1 <0> 0.1041 28 H5 2.2121 3.4717 -2.4921 H 1 <0> 0.0849 29 O4 1.3394 1.6003 -2.4176 O.3 1 <0> -0.3512 30 C21 0.4811 3.4079 -3.7732 C.3 1 <0> 0.0894 31 O5 1.2708 3.0389 -4.9056 O.3 1 <0> -0.5672 32 O6 -0.8876 2.9829 -1.3011 O.3 1 <0> -0.5326 33 O7 0.3805 3.4920 1.1412 O.3 1 <0> -0.5517 34 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5140 35 H6 11.0427 -1.0124 -9.4321 H 1 <0> 0.1304 36 H7 8.7304 -1.8279 -9.2329 H 1 <0> 0.1322 37 H8 7.3125 -1.0771 -7.3689 H 1 <0> 0.1352 38 H9 10.5485 1.3288 -5.9037 H 1 <0> 0.1362 39 H10 11.9517 0.5572 -7.7703 H 1 <0> 0.1343 40 H11 9.5355 1.8410 -4.5860 H 1 <0> 0.1626 41 H12 5.8218 2.5118 -1.5329 H 1 <0> 0.1497 42 H13 2.7525 0.0419 -3.1871 H 1 <0> 0.1518 43 H14 4.2501 -0.6457 -5.0039 H 1 <0> 0.1482 44 H15 -0.4758 2.8874 -3.8124 H 1 <0> 0.0686 45 H16 0.3101 4.4843 -3.7848 H 1 <0> 0.0622 46 H17 0.8636 3.2540 -5.7559 H 1 <0> 0.3830 47 H18 -1.4409 3.2592 -0.5577 H 1 <0> 0.3850 48 H19 0.7708 3.2385 1.9888 H 1 <0> 0.3861 49 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.3769 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 38 1 12 6 39 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 41 1 23 13 14 ar 24 13 18 1 25 14 15 ar 26 14 42 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 @MOLECULE ZINC00372328 25 26 0 0 0 SMALL USER_CHARGES methyl 1-methylindole-3-carboxylate @ATOM 1 C1 2.4667 1.3847 -0.0131 C.3 1 <0> 0.0702 2 N1 1.0843 1.8697 0.0017 N.pl3 1 <0> -0.4706 3 C2 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1435 4 C3 -1.1394 1.8456 0.0169 C.2 1 <0> -0.2286 5 C4 -0.6863 3.2490 0.0252 C.ar 1 <0> -0.0594 6 C5 0.7170 3.1997 0.0119 C.ar 1 <0> 0.0831 7 C6 1.4410 4.3871 0.0112 C.ar 1 <0> -0.1220 8 C7 0.7793 5.5959 0.0234 C.ar 1 <0> -0.0987 9 C8 -0.6069 5.6427 0.0361 C.ar 1 <0> -0.1345 10 C9 -1.3419 4.4770 0.0366 C.ar 1 <0> -0.0693 11 C10 -2.5278 1.3706 0.0207 C.2 1 <0> 0.5382 12 O1 -3.4439 2.1702 0.0284 O.2 1 <0> -0.5123 13 O2 -2.7878 0.0475 0.0156 O.3 1 <0> -0.3625 14 C11 -4.1843 -0.3499 0.0198 C.3 1 <0> 0.0386 15 H1 2.8003 1.2698 -1.0445 H 1 <0> 0.0780 16 H2 3.1087 2.1016 0.4987 H 1 <0> 0.0873 17 H3 2.5195 0.4220 0.4953 H 1 <0> 0.0903 18 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1871 19 H5 2.5207 4.3619 0.0006 H 1 <0> 0.1229 20 H6 1.3455 6.5156 0.0228 H 1 <0> 0.1295 21 H7 -1.1125 6.5970 0.0453 H 1 <0> 0.1280 22 H8 -2.4211 4.5160 0.0458 H 1 <0> 0.1333 23 H9 -4.6706 0.0407 0.9137 H 1 <0> 0.0632 24 H10 -4.6783 0.0490 -0.8662 H 1 <0> 0.0632 25 H11 -4.2525 -1.4378 0.0150 H 1 <0> 0.1017 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 18 1 9 4 5 1 10 4 11 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 7 8 ar 15 7 19 1 16 8 9 ar 17 8 20 1 18 9 10 ar 19 9 21 1 20 10 22 1 21 11 12 2 22 11 13 1 23 13 14 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE ZINC25695917 12 11 0 0 0 SMALL USER_CHARGES (E)-2,3-dihydroxybut-2-enedioic acid @ATOM 1 C1 -2.4612 1.2084 0.0201 C.3 1 <0> -0.4147 2 C2 -1.3120 1.9303 0.0265 C.2 1 <0> 0.1667 3 C3 -0.0096 1.2422 0.0023 C.2 1 <0> 0.4259 4 O1 0.0357 0.0282 -0.0234 O.co2 1 <0> -0.5910 5 O2 1.1319 1.9595 0.0030 O.co2 1 <0> -0.6872 6 O3 -1.3625 3.2855 0.0551 O.2 1 <0> -0.5536 7 C4 -3.7611 1.8939 -0.0818 C.2 1 <0> 0.5214 8 O4 -3.8022 3.0953 -0.2586 O.co2 1 <0> -0.6032 9 O5 -4.9052 1.1882 0.0211 O.co2 1 <0> -0.7962 10 O6 -2.4128 -0.1443 0.1075 O.3 1 <0> -0.5005 11 H1 -3.3442 -0.7295 0.1023 H 1 <0> 0.4540 12 H2 -1.4935 0.6910 0.0967 H 1 <0> 0.5784 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 12 1 5 2 3 1 6 2 6 2 7 3 4 2 8 3 5 1 9 7 8 2 10 7 9 1 11 10 11 1 @MOLECULE ZINC04264908 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8391 0.2379 1.2328 C.3 1 <0> -0.1411 2 C2 -0.0470 0.0917 -0.0059 C.3 1 <0> -0.1004 3 H1 -0.4256 1.0708 -0.2995 H 1 <0> 0.0761 4 C3 0.7733 -0.5027 -1.1525 C.3 1 <0> -0.0919 5 C4 2.1525 0.1586 -1.1891 C.3 1 <0> -0.1869 6 C5 2.9605 -0.4269 -2.3184 C.2 1 <0> 0.4872 7 O1 2.4779 -1.2928 -3.0283 O.co2 1 <0> -0.6974 8 O2 4.0968 -0.0347 -2.5223 O.co2 1 <0> -0.7113 9 C6 -1.2186 -0.8316 0.3131 C.3 1 <0> -0.0615 10 H2 -1.7645 -0.4788 1.1845 H 1 <0> 0.0678 11 C7 -0.7134 -2.2825 0.5394 C.3 1 <0> -0.1269 12 C8 -1.1353 -3.0951 -0.7207 C.3 1 <0> -0.0934 13 C9 -1.4112 -1.9898 -1.7469 C.3 1 <0> -0.1182 14 H3 -0.4312 -1.5567 -2.0182 H 1 <0> 0.1318 15 C10 -2.1744 -0.9621 -0.8830 C.3 1 <0> -0.1052 16 C11 -2.4328 0.2681 -1.6830 C.2 1 <0> 0.3803 17 O3 -2.3500 1.3896 -1.2065 O.2 1 <0> -0.4605 18 C12 -2.8420 0.0730 -3.1398 C.3 1 <0> -0.1601 19 C13 -3.2236 -1.3820 -3.3789 C.3 1 <0> -0.0659 20 H4 -4.0987 -1.6231 -2.7644 H 1 <0> 0.0770 21 C14 -2.0920 -2.3397 -3.0268 C.3 1 <0> -0.0644 22 H5 -1.3236 -2.2288 -3.8147 H 1 <0> 0.0798 23 C15 -2.5818 -3.7821 -3.1024 C.3 1 <0> 0.1216 24 H6 -3.3499 -3.9549 -2.3510 H 1 <0> 0.0514 25 C16 -3.1619 -4.0486 -4.4987 C.3 1 <0> -0.1448 26 C17 -2.9475 -2.8307 -5.3896 C.3 1 <0> -0.0731 27 H7 -1.8697 -2.6130 -5.4306 H 1 <0> 0.0815 28 C18 -3.6680 -1.6083 -4.8271 C.3 1 <0> -0.0479 29 C19 -3.3343 -0.3923 -5.6890 C.3 1 <0> -0.1114 30 C20 -3.7570 -0.6363 -7.1370 C.3 1 <0> -0.1486 31 C21 -3.0912 -1.8919 -7.6946 C.3 1 <0> 0.1042 32 H8 -2.0098 -1.7454 -7.7265 H 1 <0> 0.0559 33 C22 -3.4101 -3.1052 -6.8190 C.3 1 <0> -0.1034 34 O4 -3.5683 -2.1310 -9.0217 O.3 1 <0> -0.5722 35 C23 -5.1841 -1.8292 -4.8239 C.3 1 <0> -0.1437 36 O5 -1.4872 -4.6786 -2.8867 O.3 1 <0> -0.5528 37 C24 -3.4908 -1.5351 -0.3426 C.3 1 <0> -0.1342 38 H9 1.6180 0.9749 1.0374 H 1 <0> 0.0581 39 H10 0.2323 0.5657 2.0769 H 1 <0> 0.0428 40 H11 1.2981 -0.7227 1.4665 H 1 <0> 0.0532 41 H12 0.8887 -1.5756 -0.9986 H 1 <0> 0.0747 42 H13 0.2597 -0.3243 -2.0972 H 1 <0> 0.0593 43 H14 2.0371 1.2314 -1.3430 H 1 <0> 0.0507 44 H15 2.6661 -0.0198 -0.2443 H 1 <0> 0.0596 45 H16 0.3704 -2.2882 0.6413 H 1 <0> 0.0739 46 H17 -1.1793 -2.7046 1.4287 H 1 <0> 0.0553 47 H18 -0.3012 -3.7189 -1.0545 H 1 <0> 0.0752 48 H19 -2.0111 -3.7022 -0.5283 H 1 <0> 0.0596 49 H20 -3.6932 0.7236 -3.3678 H 1 <0> 0.0945 50 H21 -2.0066 0.3517 -3.7911 H 1 <0> 0.1041 51 H22 -2.6406 -4.9075 -4.9355 H 1 <0> 0.0711 52 H23 -4.2180 -4.2900 -4.4179 H 1 <0> 0.0663 53 H24 -3.8601 0.4837 -5.3048 H 1 <0> 0.0703 54 H25 -2.2586 -0.2075 -5.6553 H 1 <0> 0.0705 55 H26 -4.8386 -0.7245 -7.2107 H 1 <0> 0.0705 56 H27 -3.4457 0.2248 -7.7423 H 1 <0> 0.0586 57 H28 -2.8614 -3.9717 -7.2073 H 1 <0> 0.0643 58 H29 -4.4711 -3.3262 -6.8536 H 1 <0> 0.0705 59 H30 -3.3862 -1.4109 -9.6409 H 1 <0> 0.3757 60 H31 -5.6785 -0.9504 -4.4100 H 1 <0> 0.0538 61 H32 -5.5296 -1.9935 -5.8446 H 1 <0> 0.0594 62 H33 -5.4230 -2.7010 -4.2148 H 1 <0> 0.0559 63 H34 -1.7316 -5.6135 -2.9220 H 1 <0> 0.3693 64 H35 -3.8213 -0.9432 0.5110 H 1 <0> 0.0553 65 H36 -4.2498 -1.5010 -1.1241 H 1 <0> 0.0572 66 H37 -3.3365 -2.5680 -0.0307 H 1 <0> 0.0729 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 45 1 21 11 46 1 22 12 13 1 23 12 47 1 24 12 48 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 37 1 30 16 17 2 31 16 18 1 32 18 19 1 33 18 49 1 34 18 50 1 35 19 20 1 36 19 28 1 37 19 21 1 38 21 22 1 39 21 23 1 40 23 24 1 41 23 25 1 42 23 36 1 43 25 26 1 44 25 51 1 45 25 52 1 46 26 27 1 47 26 33 1 48 26 28 1 49 28 29 1 50 28 35 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 1 55 30 55 1 56 30 56 1 57 31 32 1 58 31 33 1 59 31 34 1 60 33 57 1 61 33 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 @MOLECULE ZINC02575199 29 28 0 0 0 SMALL USER_CHARGES dec-4-enoic acid @ATOM 1 C1 -4.0725 5.4645 2.4144 C.3 1 <0> -0.1526 2 C2 -2.7372 4.7176 2.4040 C.3 1 <0> -0.1267 3 C3 -2.7017 3.7530 1.2169 C.3 1 <0> -0.1202 4 C4 -1.3664 3.0061 1.2065 C.3 1 <0> -0.1170 5 C5 -1.3309 2.0415 0.0195 C.3 1 <0> -0.0850 6 C6 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1858 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1364 8 C8 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.0761 9 C9 1.3696 -1.7171 1.1615 C.3 1 <0> -0.1523 10 C10 2.6848 -2.4528 1.1449 C.2 1 <0> 0.4577 11 O1 3.4968 -2.2193 0.2813 O.co2 1 <0> -0.6421 12 H1 -4.1820 6.0260 1.4865 H 1 <0> 0.0520 13 H2 -4.8890 4.7480 2.5039 H 1 <0> 0.0526 14 H3 -4.0978 6.1518 3.2601 H 1 <0> 0.0514 15 H4 -2.6278 4.1562 3.3318 H 1 <0> 0.0612 16 H5 -1.9208 5.4342 2.3144 H 1 <0> 0.0602 17 H6 -2.8112 4.3145 0.2891 H 1 <0> 0.0593 18 H7 -3.5181 3.0364 1.3065 H 1 <0> 0.0599 19 H8 -1.2570 2.4446 2.1344 H 1 <0> 0.0631 20 H9 -0.5500 3.7227 1.1170 H 1 <0> 0.0611 21 H10 -1.4404 2.6029 -0.9084 H 1 <0> 0.0638 22 H11 -2.1473 1.3249 0.1090 H 1 <0> 0.0612 23 H12 0.9122 1.8585 0.0033 H 1 <0> 0.1059 24 H13 -0.9258 -0.5567 0.0079 H 1 <0> 0.1019 25 H14 1.4134 -1.2911 -0.9498 H 1 <0> 0.0703 26 H15 2.1349 -0.0241 0.0711 H 1 <0> 0.0644 27 H16 1.2735 -1.1657 2.0968 H 1 <0> 0.0630 28 H17 0.5519 -2.4327 1.0758 H 1 <0> 0.0630 29 O2 2.9541 -3.3674 2.0897 O.co2 1 <0> -0.7779 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 2 18 6 23 1 19 7 8 1 20 7 24 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 10 1 25 9 27 1 26 9 28 1 27 10 11 2 28 10 29 1 @MOLECULE ZINC00388506 12 12 0 0 0 SMALL USER_CHARGES 1,2-dichlorobenzene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1032 2 C2 -1.2195 1.7504 0.0173 C.ar 1 <0> -0.1032 3 C3 -1.2396 3.1322 0.0298 C.ar 1 <0> -0.0998 4 C4 -0.0517 3.8414 0.0223 C.ar 1 <0> -0.0332 5 C5 1.1567 3.1660 0.0076 C.ar 1 <0> -0.0332 6 C6 1.1750 1.7827 0.0004 C.ar 1 <0> -0.0998 7 Cl1 2.6482 4.0544 -0.0013 Cl 1 <0> -0.0472 8 Cl2 -0.0764 5.5772 0.0307 Cl 1 <0> -0.0472 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1400 10 H2 -2.1470 1.1971 0.0187 H 1 <0> 0.1400 11 H3 -2.1826 3.6585 0.0413 H 1 <0> 0.1434 12 H4 2.1174 1.2551 -0.0107 H 1 <0> 0.1434 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 @MOLECULE ZINC04264911 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7355 -0.0708 -1.2016 C.3 1 <0> -0.1602 2 C2 -0.1554 -0.0664 0.0422 C.3 1 <0> -0.0971 3 H1 -1.0618 -0.6378 -0.1580 H 1 <0> 0.0771 4 C3 -0.5287 1.3743 0.3971 C.3 1 <0> -0.0808 5 C4 -1.4188 1.9562 -0.7029 C.3 1 <0> -0.1827 6 C5 -1.7864 3.3753 -0.3534 C.2 1 <0> 0.4880 7 O1 -1.3747 3.8749 0.6797 O.co2 1 <0> -0.7002 8 O2 -2.4956 4.0237 -1.1038 O.co2 1 <0> -0.7111 9 C6 0.5970 -0.6987 1.2088 C.3 1 <0> -0.0630 10 H2 0.0687 -0.5361 2.1450 H 1 <0> 0.0741 11 C7 2.0384 -0.1269 1.2921 C.3 1 <0> -0.1287 12 C8 2.9874 -1.2556 0.7905 C.3 1 <0> -0.0946 13 C9 2.0270 -2.1787 0.0312 C.3 1 <0> -0.1042 14 H3 1.7323 -1.6423 -0.8892 H 1 <0> 0.1067 15 C10 0.8153 -2.2037 0.9883 C.3 1 <0> -0.1045 16 C11 -0.3002 -2.9669 0.3611 C.2 1 <0> 0.3731 17 O3 -1.4677 -2.6223 0.4603 O.2 1 <0> -0.4487 18 C12 0.0715 -4.2361 -0.3996 C.3 1 <0> -0.1580 19 C13 1.5041 -4.6350 -0.0703 C.3 1 <0> -0.0693 20 H4 1.5683 -4.8706 0.9984 H 1 <0> 0.0803 21 C14 2.4994 -3.5277 -0.3941 C.3 1 <0> -0.0610 22 H5 2.5794 -3.4832 -1.4964 H 1 <0> 0.0720 23 C15 3.8851 -3.8988 0.1240 C.3 1 <0> 0.1201 24 H6 3.8715 -3.9655 1.2102 H 1 <0> 0.0554 25 C16 4.3021 -5.2530 -0.4674 C.3 1 <0> -0.1465 26 C17 3.2563 -5.7239 -1.4710 C.3 1 <0> -0.0691 27 H7 3.1483 -4.9546 -2.2502 H 1 <0> 0.0761 28 C18 1.9020 -5.9238 -0.7961 C.3 1 <0> -0.0488 29 C19 0.8648 -6.2865 -1.8570 C.3 1 <0> -0.1094 30 C20 1.2821 -7.5584 -2.5939 C.3 1 <0> -0.1509 31 C21 2.6632 -7.3950 -3.2233 C.3 1 <0> 0.1062 32 H8 2.6243 -6.6148 -3.9860 H 1 <0> 0.0526 33 C22 3.6972 -7.0123 -2.1626 C.3 1 <0> -0.1056 34 O4 3.0526 -8.6272 -3.8368 O.3 1 <0> -0.5714 35 C23 1.9780 -7.0449 0.2455 C.3 1 <0> -0.1457 36 O5 4.8371 -2.9118 -0.2857 O.3 1 <0> -0.5587 37 C24 1.1762 -2.8073 2.3517 C.3 1 <0> -0.1356 38 H9 0.6580 -1.0368 -1.7006 H 1 <0> 0.0463 39 H10 0.4128 0.7168 -1.8825 H 1 <0> 0.0604 40 H11 1.7705 0.1044 -0.9079 H 1 <0> 0.0683 41 H12 -1.0669 1.3873 1.3448 H 1 <0> 0.0560 42 H13 0.3778 1.9732 0.4858 H 1 <0> 0.0575 43 H14 -0.8805 1.9433 -1.6507 H 1 <0> 0.0560 44 H15 -2.3252 1.3574 -0.7916 H 1 <0> 0.0527 45 H16 2.1295 0.7489 0.6520 H 1 <0> 0.0767 46 H17 2.2776 0.1311 2.3228 H 1 <0> 0.0600 47 H18 3.7289 -0.8371 0.1040 H 1 <0> 0.0711 48 H19 3.4749 -1.7616 1.6145 H 1 <0> 0.0635 49 H20 -0.6139 -5.0424 -0.1169 H 1 <0> 0.0959 50 H21 -0.0278 -4.0559 -1.4754 H 1 <0> 0.0998 51 H22 5.2614 -5.1289 -0.9819 H 1 <0> 0.0711 52 H23 4.4295 -5.9789 0.3308 H 1 <0> 0.0689 53 H24 -0.1039 -6.4494 -1.3808 H 1 <0> 0.0720 54 H25 0.7778 -5.4680 -2.5745 H 1 <0> 0.0668 55 H26 1.2793 -8.4110 -1.9183 H 1 <0> 0.0725 56 H27 0.5537 -7.7560 -3.3910 H 1 <0> 0.0594 57 H28 4.6592 -6.8353 -2.6585 H 1 <0> 0.0642 58 H29 3.8213 -7.8193 -1.4492 H 1 <0> 0.0726 59 H30 2.4532 -8.9259 -4.5343 H 1 <0> 0.3767 60 H31 1.0051 -7.1647 0.7221 H 1 <0> 0.0558 61 H32 2.2601 -7.9771 -0.2439 H 1 <0> 0.0601 62 H33 2.7230 -6.7905 0.9994 H 1 <0> 0.0570 63 H34 5.7400 -3.0887 0.0119 H 1 <0> 0.3731 64 H35 0.4558 -2.4741 3.0987 H 1 <0> 0.0602 65 H36 1.1536 -3.8950 2.2849 H 1 <0> 0.0558 66 H37 2.1757 -2.4817 2.6401 H 1 <0> 0.0734 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 45 1 21 11 46 1 22 12 13 1 23 12 47 1 24 12 48 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 37 1 30 16 17 2 31 16 18 1 32 18 19 1 33 18 49 1 34 18 50 1 35 19 20 1 36 19 28 1 37 19 21 1 38 21 22 1 39 21 23 1 40 23 24 1 41 23 25 1 42 23 36 1 43 25 26 1 44 25 51 1 45 25 52 1 46 26 27 1 47 26 33 1 48 26 28 1 49 28 29 1 50 28 35 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 1 55 30 55 1 56 30 56 1 57 31 32 1 58 31 33 1 59 31 34 1 60 33 57 1 61 33 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 @MOLECULE ZINC04264913 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5064 1.6336 -0.6255 C.3 1 <0> -0.1448 2 C2 -0.2838 0.1359 -0.4059 C.3 1 <0> -0.0910 3 H1 0.2242 -0.2869 -1.2726 H 1 <0> 0.0671 4 C3 0.5760 -0.0744 0.8420 C.3 1 <0> -0.0838 5 C4 1.9695 0.5115 0.6059 C.3 1 <0> -0.1850 6 C5 2.8165 0.3044 1.8350 C.2 1 <0> 0.4858 7 O1 2.3489 -0.2595 2.8096 O.co2 1 <0> -0.6910 8 O2 3.9693 0.7009 1.8549 O.co2 1 <0> -0.7167 9 C6 -1.6319 -0.5570 -0.2179 C.3 1 <0> -0.0654 10 H2 -2.1691 -0.1497 0.6313 H 1 <0> 0.0720 11 C7 -2.4811 -0.4499 -1.5123 C.3 1 <0> -0.1243 12 C8 -2.9645 -1.8956 -1.8381 C.3 1 <0> -0.0959 13 C9 -2.8072 -2.5954 -0.4842 C.3 1 <0> -0.0671 14 H3 -3.5641 -2.1505 0.1910 H 1 <0> 0.0634 15 C10 -1.4248 -2.0708 -0.0350 C.3 1 <0> -0.1005 16 C11 -1.1747 -2.5319 1.3621 C.2 1 <0> 0.3487 17 O3 -0.7373 -1.7813 2.2191 O.2 1 <0> -0.4088 18 C12 -1.4909 -3.9897 1.6748 C.3 1 <0> -0.1553 19 C13 -1.8333 -4.7406 0.3953 C.3 1 <0> -0.0715 20 H4 -0.9364 -4.7938 -0.2337 H 1 <0> 0.0834 21 C14 -2.9523 -4.0756 -0.3971 C.3 1 <0> -0.0588 22 H5 -3.8906 -4.2562 0.1582 H 1 <0> 0.0722 23 C15 -3.1115 -4.7624 -1.7511 C.3 1 <0> 0.1192 24 H6 -2.2105 -4.6225 -2.3457 H 1 <0> 0.0574 25 C16 -3.3562 -6.2625 -1.5355 C.3 1 <0> -0.1459 26 C17 -3.4868 -6.5555 -0.0458 C.3 1 <0> -0.0685 27 H7 -4.3062 -5.9438 0.3603 H 1 <0> 0.0747 28 C18 -2.2009 -6.1984 0.6951 C.3 1 <0> -0.0488 29 C19 -2.4141 -6.4039 2.1934 C.3 1 <0> -0.1096 30 C20 -2.8099 -7.8522 2.4802 C.3 1 <0> -0.1511 31 C21 -4.0624 -8.2390 1.6975 C.3 1 <0> 0.1064 32 H8 -4.9030 -7.6291 2.0339 H 1 <0> 0.0516 33 C22 -3.8482 -8.0193 0.1980 C.3 1 <0> -0.1052 34 O4 -4.3622 -9.6179 1.9336 O.3 1 <0> -0.5718 35 C23 -1.0414 -7.0804 0.2205 C.3 1 <0> -0.1471 36 O5 -4.2357 -4.2122 -2.4441 O.3 1 <0> -0.5608 37 C24 -0.2975 -2.4999 -0.9723 C.3 1 <0> -0.1416 38 H9 0.4557 2.1280 -0.7596 H 1 <0> 0.0562 39 H10 -1.1190 1.7834 -1.5145 H 1 <0> 0.0448 40 H11 -1.0145 2.0563 0.2413 H 1 <0> 0.0494 41 H12 0.1111 0.4251 1.6920 H 1 <0> 0.0586 42 H13 0.6608 -1.1411 1.0494 H 1 <0> 0.0713 43 H14 2.4344 0.0120 -0.2441 H 1 <0> 0.0468 44 H15 1.8848 1.5783 0.3985 H 1 <0> 0.0520 45 H16 -3.3386 0.1994 -1.3446 H 1 <0> 0.0597 46 H17 -1.8710 -0.0691 -2.3298 H 1 <0> 0.0653 47 H18 -4.0169 -1.8744 -2.1334 H 1 <0> 0.0699 48 H19 -2.3596 -2.3535 -2.6101 H 1 <0> 0.0666 49 H20 -0.6232 -4.4550 2.1570 H 1 <0> 0.0983 50 H21 -2.3360 -4.0337 2.3714 H 1 <0> 0.0957 51 H22 -4.2883 -6.5408 -2.0389 H 1 <0> 0.0703 52 H23 -2.5428 -6.8338 -1.9745 H 1 <0> 0.0701 53 H24 -1.4916 -6.1718 2.7288 H 1 <0> 0.0746 54 H25 -3.2080 -5.7402 2.5421 H 1 <0> 0.0658 55 H26 -1.9939 -8.5281 2.2352 H 1 <0> 0.0732 56 H27 -3.0214 -7.9510 3.5525 H 1 <0> 0.0592 57 H28 -4.7836 -8.2452 -0.3267 H 1 <0> 0.0632 58 H29 -3.0750 -8.6829 -0.1726 H 1 <0> 0.0732 59 H30 -4.5276 -9.8311 2.8622 H 1 <0> 0.3764 60 H31 -0.1318 -6.8025 0.7529 H 1 <0> 0.0589 61 H32 -1.2747 -8.1261 0.4211 H 1 <0> 0.0593 62 H33 -0.8929 -6.9402 -0.8502 H 1 <0> 0.0569 63 H34 -4.3929 -4.6055 -3.3134 H 1 <0> 0.3729 64 H35 0.6404 -2.0546 -0.6404 H 1 <0> 0.0744 65 H36 -0.2084 -3.5862 -0.9599 H 1 <0> 0.0574 66 H37 -0.5202 -2.1652 -1.9855 H 1 <0> 0.0680 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 45 1 21 11 46 1 22 12 13 1 23 12 47 1 24 12 48 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 37 1 30 16 17 2 31 16 18 1 32 18 19 1 33 18 49 1 34 18 50 1 35 19 20 1 36 19 28 1 37 19 21 1 38 21 22 1 39 21 23 1 40 23 24 1 41 23 25 1 42 23 36 1 43 25 26 1 44 25 51 1 45 25 52 1 46 26 27 1 47 26 33 1 48 26 28 1 49 28 29 1 50 28 35 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 1 55 30 55 1 56 30 56 1 57 31 32 1 58 31 33 1 59 31 34 1 60 33 57 1 61 33 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 @MOLECULE ZINC04521830 23 23 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1481 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0853 3 H1 0.9981 1.9184 0.0028 H 1 <0> 0.0887 4 C3 -0.7869 2.0464 1.2454 C.3 1 <0> 0.0828 5 H2 -0.0922 2.3266 2.0372 H 1 <0> 0.0827 6 C4 -1.5426 3.2892 0.7188 C.3 1 <0> 0.0528 7 H3 -1.2239 4.1849 1.2520 H 1 <0> 0.0736 8 C5 -1.1377 3.3724 -0.7696 C.3 1 <0> 0.2125 9 H4 -0.2931 4.0498 -0.8958 H 1 <0> 0.0668 10 O1 -0.7588 2.0248 -1.1249 O.3 1 <0> -0.3602 11 O2 -2.2436 3.8043 -1.5649 O.3 1 <0> -0.5518 12 O3 -2.9546 3.1090 0.8443 O.3 1 <0> -0.5334 13 O4 -1.7099 1.0608 1.7131 O.3 1 <0> -0.5214 14 O5 0.7842 -0.4638 -1.1021 O.3 1 <0> -0.7595 15 P1 1.0222 -2.0243 -1.4186 P.3 1 <0> 2.1370 16 O6 -0.2847 -2.7083 -1.5386 O.2 1 <0> -1.1655 17 H5 0.4388 -0.3666 0.9326 H 1 <0> 0.0502 18 H6 -1.0164 -0.3807 -0.0924 H 1 <0> 0.0548 19 H7 -2.0598 3.8288 -2.5139 H 1 <0> 0.3909 20 H8 -3.4779 3.8336 0.4752 H 1 <0> 0.3794 21 H9 -2.2196 1.3353 2.4876 H 1 <0> 0.3717 22 O7 1.8351 -2.1737 -2.8003 O.3 1 <0> -1.1823 23 O8 1.8692 -2.6913 -0.2228 O.3 1 <0> -1.2030 @BOND 1 1 2 1 2 1 14 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 19 1 18 12 20 1 19 13 21 1 20 14 15 1 21 15 16 2 22 15 22 1 23 15 23 1 @MOLECULE ZINC04264915 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2804 0.9753 -0.0563 C.3 1 <0> -0.1402 2 C2 0.0412 -0.5177 0.0357 C.3 1 <0> -0.0881 3 H1 0.6095 -0.8218 -0.8433 H 1 <0> 0.0670 4 C3 -1.2618 -1.3170 0.1021 C.3 1 <0> -0.0851 5 C4 -2.0308 -1.1486 -1.2099 C.3 1 <0> -0.1818 6 C5 -3.3141 -1.9358 -1.1445 C.2 1 <0> 0.4874 7 O1 -3.5883 -2.5725 -0.1415 O.co2 1 <0> -0.7003 8 O2 -4.0783 -1.9360 -2.0946 O.co2 1 <0> -0.7118 9 C6 0.8665 -0.7842 1.2928 C.3 1 <0> -0.0630 10 H2 0.3229 -0.5032 2.1879 H 1 <0> 0.0723 11 C7 1.2971 -2.2739 1.3524 C.3 1 <0> -0.1263 12 C8 2.8345 -2.2740 1.6095 C.3 1 <0> -0.0962 13 C9 3.0612 -0.8694 2.1777 C.3 1 <0> -0.0675 14 H3 2.5718 -0.8478 3.1711 H 1 <0> 0.0649 15 C10 2.1982 -0.0164 1.2209 C.3 1 <0> -0.1064 16 C11 2.1721 1.3861 1.7302 C.2 1 <0> 0.3673 17 O3 1.1369 2.0293 1.7916 O.2 1 <0> -0.4420 18 C12 3.5020 1.9844 2.1731 C.3 1 <0> -0.1563 19 C13 4.6470 1.0479 1.8126 C.3 1 <0> -0.0714 20 H4 4.7310 0.9970 0.7202 H 1 <0> 0.0838 21 C14 4.4503 -0.3614 2.3580 C.3 1 <0> -0.0603 22 H5 4.6149 -0.3095 3.4496 H 1 <0> 0.0730 23 C15 5.5260 -1.2907 1.8015 C.3 1 <0> 0.1193 24 H6 5.4176 -1.3783 0.7220 H 1 <0> 0.0575 25 C16 6.9123 -0.7211 2.1335 C.3 1 <0> -0.1467 26 C17 6.7659 0.5129 3.0155 C.3 1 <0> -0.0689 27 H7 6.2107 0.2305 3.9224 H 1 <0> 0.0754 28 C18 5.9896 1.6108 2.2929 C.3 1 <0> -0.0490 29 C19 5.7726 2.7815 3.2495 C.3 1 <0> -0.1086 30 C20 7.1149 3.3170 3.7472 C.3 1 <0> -0.1511 31 C21 7.9258 2.2120 4.4199 C.3 1 <0> 0.1061 32 H8 7.3967 1.8640 5.3090 H 1 <0> 0.0521 33 C22 8.1297 1.0360 3.4617 C.3 1 <0> -0.1059 34 O4 9.2017 2.7296 4.8086 O.3 1 <0> -0.5711 35 C23 6.7610 2.0964 1.0613 C.3 1 <0> -0.1465 36 O5 5.4081 -2.5832 2.4035 O.3 1 <0> -0.5595 37 C24 2.6876 -0.0739 -0.2250 C.3 1 <0> -0.1396 38 H9 0.6479 1.5446 -0.1036 H 1 <0> 0.0501 39 H10 -0.8694 1.1655 -0.9535 H 1 <0> 0.0465 40 H11 -0.8488 1.2793 0.8227 H 1 <0> 0.0561 41 H12 -1.0337 -2.3715 0.2568 H 1 <0> 0.0581 42 H13 -1.8703 -0.9517 0.9293 H 1 <0> 0.0553 43 H14 -2.2589 -0.0940 -1.3646 H 1 <0> 0.0563 44 H15 -1.4222 -1.5139 -2.0372 H 1 <0> 0.0513 45 H16 0.7841 -2.7793 2.1688 H 1 <0> 0.0647 46 H17 1.0786 -2.7648 0.4054 H 1 <0> 0.0701 47 H18 3.0827 -3.0303 2.3588 H 1 <0> 0.0717 48 H19 3.3910 -2.4428 0.6966 H 1 <0> 0.0665 49 H20 3.6468 2.9536 1.6817 H 1 <0> 0.0972 50 H21 3.4804 2.1482 3.2567 H 1 <0> 0.0984 51 H22 7.4832 -1.4832 2.6748 H 1 <0> 0.0715 52 H23 7.4405 -0.4820 1.2144 H 1 <0> 0.0701 53 H24 5.2372 3.5805 2.7333 H 1 <0> 0.0721 54 H25 5.1813 2.4476 4.1046 H 1 <0> 0.0659 55 H26 7.6831 3.7492 2.9267 H 1 <0> 0.0730 56 H27 6.9244 4.1097 4.4819 H 1 <0> 0.0591 57 H28 8.6583 0.2371 3.9944 H 1 <0> 0.0646 58 H29 8.7310 1.3423 2.6131 H 1 <0> 0.0733 59 H30 9.1535 3.4685 5.4306 H 1 <0> 0.3766 60 H31 6.1856 2.8710 0.5543 H 1 <0> 0.0566 61 H32 7.7231 2.5034 1.3723 H 1 <0> 0.0601 62 H33 6.9230 1.2603 0.3810 H 1 <0> 0.0579 63 H34 6.0634 -3.2229 2.0930 H 1 <0> 0.3743 64 H35 2.0097 0.4955 -0.8610 H 1 <0> 0.0700 65 H36 3.6886 0.3531 -0.2870 H 1 <0> 0.0568 66 H37 2.7137 -1.1112 -0.5588 H 1 <0> 0.0732 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 45 1 21 11 46 1 22 12 13 1 23 12 47 1 24 12 48 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 37 1 30 16 17 2 31 16 18 1 32 18 19 1 33 18 49 1 34 18 50 1 35 19 20 1 36 19 28 1 37 19 21 1 38 21 22 1 39 21 23 1 40 23 24 1 41 23 25 1 42 23 36 1 43 25 26 1 44 25 51 1 45 25 52 1 46 26 27 1 47 26 33 1 48 26 28 1 49 28 29 1 50 28 35 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 1 55 30 55 1 56 30 56 1 57 31 32 1 58 31 33 1 59 31 34 1 60 33 57 1 61 33 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 @MOLECULE ZINC01532547 23 23 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1360 2 C2 1.4181 1.9544 -0.0010 C.3 1 <0> 0.0955 3 H1 1.9641 1.5482 -0.8525 H 1 <0> 0.0889 4 C3 1.4196 3.5031 -0.0476 C.3 1 <0> 0.0801 5 H2 0.6105 3.9151 0.5555 H 1 <0> 0.0940 6 C4 2.8036 3.8157 0.5839 C.3 1 <0> 0.0529 7 H3 2.7960 4.7902 1.0722 H 1 <0> 0.0780 8 C5 2.9538 2.6824 1.6214 C.3 1 <0> 0.2122 9 H4 2.6688 3.0451 2.6090 H 1 <0> 0.0825 10 O1 2.0839 1.6154 1.2259 O.3 1 <0> -0.3614 11 O2 4.3064 2.2220 1.6440 O.3 1 <0> -0.5703 12 O3 3.8385 3.7459 -0.3990 O.3 1 <0> -0.5305 13 O4 1.3485 3.9779 -1.3936 O.3 1 <0> -0.5291 14 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7520 15 P1 -1.3361 -0.8992 0.0100 P.3 1 <0> 2.1343 16 O6 -2.2020 -0.5022 -1.1227 O.2 1 <0> -1.1662 17 H5 -0.5445 1.7859 -0.8732 H 1 <0> 0.0555 18 H6 -0.5275 1.7763 0.9067 H 1 <0> 0.0389 19 H7 4.4672 1.5043 2.2718 H 1 <0> 0.3894 20 H8 4.7303 3.8469 -0.0390 H 1 <0> 0.3788 21 H9 1.3469 4.9418 -1.4710 H 1 <0> 0.3734 22 O7 -0.9428 -2.4537 -0.1344 O.3 1 <0> -1.1800 23 O8 -2.1257 -0.6718 1.3945 O.3 1 <0> -1.2010 @BOND 1 1 2 1 2 1 14 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 19 1 18 12 20 1 19 13 21 1 20 14 15 1 21 15 16 2 22 15 22 1 23 15 23 1 @MOLECULE ZINC35000839 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2686 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4365 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1369 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5971 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5190 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6572 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4128 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6372 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5683 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.2949 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4274 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.2996 13 H2 -0.9640 -1.7801 0.5989 H 1 <0> 0.1185 14 C7 -1.5581 -1.2727 -1.4349 C.3 1 <0> 0.0361 15 H3 -1.1621 -2.2563 -1.6876 H 1 <0> 0.0842 16 C8 -3.1027 -1.3007 -1.4111 C.3 1 <0> 0.0467 17 H4 -3.4704 -2.2982 -1.6520 H 1 <0> 0.0868 18 C9 -3.4625 -0.9281 0.0443 C.3 1 <0> 0.0851 19 H5 -3.6131 -1.8282 0.6403 H 1 <0> 0.1014 20 O2 -2.3195 -0.1902 0.5318 O.3 1 <0> -0.3325 21 C10 -4.7177 -0.0538 0.0755 C.3 1 <0> 0.1496 22 O3 -5.0998 0.1828 1.4320 O.3 1 <0> -0.7660 23 P1 -6.3815 1.0673 1.8404 P.3 1 <0> 2.2817 24 O4 -6.2748 2.4622 1.1846 O.2 1 <0> -1.1142 25 O5 -7.6684 0.3657 1.3518 O.3 1 <0> -1.1298 26 O6 -6.4336 1.2295 3.4414 O.3 1 <0> -1.0909 27 P2 -7.2359 2.2034 4.4413 P.3 1 <0> 2.2110 28 O7 -7.2787 3.6493 3.8397 O.2 1 <0> -1.1916 29 O8 -8.6978 1.6716 4.6270 O.3 1 <0> -1.2042 30 O9 -6.5121 2.2369 5.8303 O.3 1 <0> -1.2037 31 O10 -3.6351 -0.3383 -2.3235 O.3 1 <0> -0.5197 32 O11 -1.0866 -0.2916 -2.3607 O.3 1 <0> -0.5287 33 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8270 34 H6 -0.9084 1.9694 0.0254 H 1 <0> 0.2279 35 H7 -4.5101 0.8975 -0.4146 H 1 <0> 0.0697 36 H8 -5.5279 -0.5624 -0.4468 H 1 <0> 0.0659 37 H9 -3.3889 -0.4925 -3.2458 H 1 <0> 0.3668 38 H10 -1.3044 -0.4842 -3.2829 H 1 <0> 0.3746 39 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4117 40 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4258 @BOND 1 1 11 1 2 1 2 2 3 1 34 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 33 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 32 38 1 41 33 39 1 42 33 40 1 @MOLECULE ZINC13542405 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1436 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0982 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1293 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0941 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0996 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0727 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1768 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0691 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5939 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4178 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.0070 12 C10 0.2425 -3.5844 -1.4338 C.2 1 <0> 0.1168 13 N2 0.4138 -4.7594 -1.9107 N.2 1 <0> -0.3419 14 O1 0.0156 -5.0497 -3.2382 O.3 1 <0> -0.4206 15 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1234 16 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1258 17 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1201 18 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1227 19 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1719 20 H7 1.1742 -4.1414 0.4036 H 1 <0> 0.0909 21 H8 -0.2127 -3.0396 0.5787 H 1 <0> 0.1011 22 H9 -0.2058 -2.8141 -2.0438 H 1 <0> 0.1121 23 H10 0.1849 -5.9624 -3.5089 H 1 <0> 0.4038 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 2 22 12 22 1 23 13 14 1 24 14 23 1 @MOLECULE ZINC08927232 42 43 0 0 0 SMALL USER_CHARGES 3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 8.0039 2.5277 -2.6371 C.3 1 <0> -0.1443 2 C2 6.7300 3.1385 -2.1125 C.2 1 <0> 0.4527 3 O1 6.6467 4.3359 -1.9735 O.2 1 <0> -0.5080 4 O2 5.6879 2.3524 -1.7998 O.3 1 <0> -0.3827 5 C3 4.5351 2.9956 -1.1951 C.3 1 <0> 0.1404 6 C4 3.5237 1.9491 -0.8041 C.2 1 <0> -0.1735 7 C5 2.3759 2.4075 -0.3326 C.2 1 <0> 0.1002 8 N1 1.3393 1.5168 0.0147 N.am 1 <0> -0.5640 9 C6 1.4923 0.0594 0.3036 C.3 1 <0> 0.1391 10 H1 1.8099 -0.2097 1.3110 H 1 <0> 0.1445 11 C7 -0.0059 0.0398 0.0499 C.3 1 <0> 0.1199 12 H2 -0.5763 -0.3889 0.8739 H 1 <0> 0.1397 13 C8 -0.0020 1.5522 0.0495 C.2 1 <0> 0.5402 14 O3 -0.8470 2.4222 0.0674 O.2 1 <0> -0.4281 15 N2 -0.3654 -0.5381 -1.2474 N.am 1 <0> -0.7090 16 C9 -1.5901 -1.0697 -1.4321 C.2 1 <0> 0.5170 17 O4 -2.3944 -1.0696 -0.5244 O.2 1 <0> -0.5246 18 C10 -1.9599 -1.6642 -2.7666 C.3 1 <0> -0.1370 19 C11 -3.3942 -2.1939 -2.7090 C.3 1 <0> -0.0833 20 C12 -3.7697 -2.7974 -4.0638 C.3 1 <0> -0.1576 21 C13 -5.1824 -3.3191 -4.0072 C.2 1 <0> 0.4590 22 O5 -5.8231 -3.2185 -2.9877 O.co2 1 <0> -0.6374 23 S1 2.5251 -0.6260 -1.0357 S.3 1 <0> -0.2454 24 C14 3.9493 0.5304 -0.9995 C.3 1 <0> -0.0067 25 C15 2.1790 3.8592 -0.1695 C.2 1 <0> 0.4831 26 O6 1.0927 4.2916 0.1611 O.co2 1 <0> -0.5909 27 H3 7.8621 1.4562 -2.7776 H 1 <0> 0.0862 28 H4 8.2618 2.9882 -3.5908 H 1 <0> 0.0967 29 H5 8.8092 2.6970 -1.9223 H 1 <0> 0.0975 30 H6 4.0867 3.6848 -1.9107 H 1 <0> 0.1006 31 H7 4.8497 3.5461 -0.3085 H 1 <0> 0.1042 32 H8 0.2779 -0.5382 -1.9733 H 1 <0> 0.4124 33 H9 -1.8862 -0.8983 -3.5386 H 1 <0> 0.0920 34 H10 -1.2794 -2.4829 -3.0008 H 1 <0> 0.0923 35 H11 -3.4680 -2.9598 -1.9370 H 1 <0> 0.0680 36 H12 -4.0747 -1.3752 -2.4748 H 1 <0> 0.0688 37 H13 -3.6960 -2.0315 -4.8358 H 1 <0> 0.0634 38 H14 -3.0892 -3.6161 -4.2981 H 1 <0> 0.0628 39 H15 4.4975 0.4504 -1.9382 H 1 <0> 0.1260 40 H16 4.6073 0.2412 -0.1801 H 1 <0> 0.0948 41 O7 -5.7289 -3.8956 -5.0892 O.co2 1 <0> -0.7840 42 O8 3.2039 4.7069 -0.3872 O.co2 1 <0> -0.7247 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 30 1 10 5 31 1 11 6 24 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 23 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 32 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 35 1 33 19 36 1 34 20 21 1 35 20 37 1 36 20 38 1 37 21 22 2 38 21 41 1 39 23 24 1 40 24 39 1 41 24 40 1 42 25 26 2 43 25 42 1 @MOLECULE ZINC12496548 63 62 0 0 0 SMALL USER_CHARGES (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethyl-icosa-6,8,10,14-tetraenamide @ATOM 1 C1 7.3426 -4.6561 10.7084 C.3 1 <0> -0.1542 2 C2 6.3086 -5.7564 10.4614 C.3 1 <0> -0.1260 3 C3 5.3380 -5.3077 9.3670 C.3 1 <0> -0.1212 4 C4 4.3039 -6.4080 9.1200 C.3 1 <0> -0.1144 5 C5 3.3333 -5.9593 8.0257 C.3 1 <0> -0.1025 6 C6 2.3148 -7.0431 7.7824 C.2 1 <0> -0.1587 7 C7 1.0361 -6.7612 7.8229 C.2 1 <0> -0.1548 8 C8 0.5837 -5.3287 7.9423 C.3 1 <0> -0.1287 9 C9 -0.4173 -5.0155 6.8283 C.3 1 <0> 0.1423 10 H1 0.0288 -5.2513 5.8621 H 1 <0> 0.1021 11 C10 -0.7762 -3.5525 6.8722 C.2 1 <0> -0.1800 12 C11 -0.5311 -2.7742 5.8183 C.2 1 <0> -0.1110 13 C12 -0.8800 -1.3523 5.8610 C.2 1 <0> -0.1142 14 C13 -0.6319 -0.5646 4.7943 C.2 1 <0> -0.1250 15 C14 -0.9808 0.8573 4.8370 C.2 1 <0> -0.1122 16 C15 -0.6490 1.6557 3.8225 C.2 1 <0> -0.1807 17 C16 -0.0386 1.0733 2.5738 C.3 1 <0> 0.1278 18 H2 -0.0279 -0.0141 2.6477 H 1 <0> 0.1080 19 C17 1.3939 1.5880 2.4184 C.3 1 <0> -0.1472 20 C18 2.0555 0.9017 1.2217 C.3 1 <0> -0.1019 21 C19 3.4879 1.4164 1.0664 C.3 1 <0> -0.1380 22 C20 4.1396 0.7404 -0.1123 C.2 1 <0> 0.5096 23 O1 3.5194 -0.0730 -0.7640 O.2 1 <0> -0.5357 24 N1 5.4116 1.0397 -0.4423 N.am 1 <0> -0.6271 25 C21 6.0451 0.3825 -1.5881 C.3 1 <0> 0.0826 26 C22 6.1607 2.0223 0.3449 C.3 1 <0> 0.0790 27 O2 -0.8116 1.4659 1.4379 O.3 1 <0> -0.5522 28 O3 -1.5966 -5.8011 7.0130 O.3 1 <0> -0.5543 29 H3 8.0341 -4.9757 11.4880 H 1 <0> 0.0537 30 H4 7.8955 -4.4640 9.7888 H 1 <0> 0.0533 31 H5 6.8350 -3.7447 11.0243 H 1 <0> 0.0532 32 H6 5.7558 -5.9485 11.3809 H 1 <0> 0.0606 33 H7 6.8162 -6.6677 10.1454 H 1 <0> 0.0608 34 H8 5.8908 -5.1156 8.4475 H 1 <0> 0.0613 35 H9 4.8304 -4.3963 9.6830 H 1 <0> 0.0606 36 H10 3.7511 -6.6001 10.0396 H 1 <0> 0.0618 37 H11 4.8116 -7.3194 8.8041 H 1 <0> 0.0621 38 H12 3.8862 -5.7672 7.1062 H 1 <0> 0.0687 39 H13 2.8257 -5.0479 8.3416 H 1 <0> 0.0742 40 H14 2.6391 -8.0521 7.5747 H 1 <0> 0.1096 41 H15 0.3062 -7.5555 7.7707 H 1 <0> 0.1138 42 H16 1.4452 -4.6670 7.8532 H 1 <0> 0.0872 43 H17 0.1080 -5.1775 8.9113 H 1 <0> 0.0740 44 H18 -1.2321 -3.1347 7.7577 H 1 <0> 0.1156 45 H19 -0.0753 -3.1921 4.9328 H 1 <0> 0.1166 46 H20 -1.3358 -0.9345 6.7464 H 1 <0> 0.1166 47 H21 -0.1761 -0.9824 3.9088 H 1 <0> 0.1211 48 H22 -1.5068 1.2589 5.6904 H 1 <0> 0.1182 49 H23 -0.8177 2.7199 3.8953 H 1 <0> 0.1189 50 H24 1.9598 1.3661 3.3232 H 1 <0> 0.0731 51 H25 1.3770 2.6657 2.2556 H 1 <0> 0.0679 52 H26 1.4895 1.1237 0.3170 H 1 <0> 0.0781 53 H27 2.0723 -0.1759 1.3846 H 1 <0> 0.0691 54 H28 3.4711 2.4941 0.9036 H 1 <0> 0.0925 55 H29 4.0538 1.1945 1.9712 H 1 <0> 0.0920 56 H30 5.8657 0.9699 -2.4887 H 1 <0> 0.0548 57 H31 7.1181 0.3031 -1.4139 H 1 <0> 0.0698 58 H32 5.6227 -0.6143 -1.7144 H 1 <0> 0.0767 59 H33 6.2296 1.6833 1.3786 H 1 <0> 0.0624 60 H34 7.1630 2.1315 -0.0692 H 1 <0> 0.0788 61 H35 5.6468 2.9829 0.3110 H 1 <0> 0.0625 62 H36 -0.9283 2.4221 1.3530 H 1 <0> 0.3739 63 H37 -2.0469 -5.6429 7.8540 H 1 <0> 0.3751 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 40 1 19 7 8 1 20 7 41 1 21 8 9 1 22 8 42 1 23 8 43 1 24 9 10 1 25 9 11 1 26 9 28 1 27 11 12 2 28 11 44 1 29 12 13 1 30 12 45 1 31 13 14 2 32 13 46 1 33 14 15 1 34 14 47 1 35 15 16 2 36 15 48 1 37 16 17 1 38 16 49 1 39 17 18 1 40 17 19 1 41 17 27 1 42 19 20 1 43 19 50 1 44 19 51 1 45 20 21 1 46 20 52 1 47 20 53 1 48 21 22 1 49 21 54 1 50 21 55 1 51 22 23 2 52 22 24 am 53 24 25 1 54 24 26 1 55 25 56 1 56 25 57 1 57 25 58 1 58 26 59 1 59 26 60 1 60 26 61 1 61 27 62 1 62 28 63 1 @MOLECULE ZINC04521831 23 23 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 3.2606 2.4907 2.8563 C.3 1 <0> 0.1367 2 C2 3.0336 2.2212 1.3674 C.3 1 <0> 0.0944 3 H1 3.9615 1.8823 0.9066 H 1 <0> 0.0893 4 C3 2.5413 3.5049 0.6716 C.3 1 <0> 0.0757 5 H2 2.4157 4.3082 1.3976 H 1 <0> 0.0964 6 C4 1.1749 3.1064 0.0627 C.3 1 <0> 0.0578 7 H3 1.0552 3.5297 -0.9346 H 1 <0> 0.0770 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2146 9 H4 1.8438 1.2538 -0.8864 H 1 <0> 0.0718 10 O1 2.0115 1.2225 1.1997 O.3 1 <0> -0.3612 11 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5527 12 O3 0.1005 3.5049 0.9163 O.3 1 <0> -0.5377 13 O4 3.4522 3.8969 -0.3573 O.3 1 <0> -0.5470 14 O5 3.8264 1.3307 3.4696 O.3 1 <0> -0.7524 15 P1 4.1971 1.2587 5.0347 P.3 1 <0> 2.1342 16 O6 5.1020 2.3780 5.3793 O.2 1 <0> -1.1664 17 H5 3.9428 3.3328 2.9732 H 1 <0> 0.0514 18 H6 2.3086 2.7256 3.3323 H 1 <0> 0.0464 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3910 20 H8 -0.7689 3.1996 0.6230 H 1 <0> 0.3844 21 H9 3.1627 4.6662 -0.8668 H 1 <0> 0.3759 22 O7 2.8507 1.3678 5.9106 O.3 1 <0> -1.1996 23 O8 4.9299 -0.1400 5.3489 O.3 1 <0> -1.1799 @BOND 1 1 2 1 2 1 14 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 19 1 18 12 20 1 19 13 21 1 20 14 15 1 21 15 16 2 22 15 22 1 23 15 23 1 @MOLECULE ZINC13523718 29 30 0 0 0 SMALL USER_CHARGES (Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol @ATOM 1 C1 -1.2819 1.9533 0.4571 C.3 1 <0> -0.1172 2 C2 0.0161 1.2554 0.1420 C.2 1 <0> -0.1082 3 C3 0.0354 -0.0421 -0.0373 C.2 1 <0> -0.1557 4 C4 1.3493 -0.7592 -0.2118 C.3 1 <0> 0.0948 5 N1 1.4877 -1.7842 0.8257 N.pl3 1 <0> -0.5934 6 C5 2.6214 -2.5768 0.8684 C.ar 1 <0> 0.4356 7 C6 2.7737 -3.5610 1.8601 C.ar 1 <0> -0.0712 8 C7 3.9444 -4.3376 1.8495 C.ar 1 <0> 0.2901 9 N2 3.8300 -5.2088 2.9031 N.pl3 1 <0> -0.5835 10 H1 4.5002 -5.8991 3.1755 H 1 <0> 0.4397 11 C8 2.6351 -4.9608 3.5105 C.2 1 <0> 0.2646 12 N3 2.0156 -3.9958 2.8952 N.2 1 <0> -0.4582 13 N4 4.8627 -4.1092 0.9160 N.ar 1 <0> -0.5405 14 C9 4.6793 -3.1727 0.0095 C.ar 1 <0> 0.3475 15 N5 3.5937 -2.4212 -0.0239 N.ar 1 <0> -0.5722 16 C10 1.2908 2.0510 0.0271 C.3 1 <0> 0.0971 17 O1 1.0841 3.1572 -0.8537 O.3 1 <0> -0.5658 18 H2 -1.4243 1.9854 1.5373 H 1 <0> 0.0697 19 H3 -1.2526 2.9696 0.0642 H 1 <0> 0.0718 20 H4 -2.1075 1.4098 -0.0023 H 1 <0> 0.0654 21 H5 -0.8904 -0.5979 -0.0600 H 1 <0> 0.1263 22 H6 1.3783 -1.2304 -1.1943 H 1 <0> 0.0942 23 H7 2.1675 -0.0441 -0.1275 H 1 <0> 0.0655 24 H8 1.4610 -1.3519 1.7270 H 1 <0> 0.3673 25 H9 2.2584 -5.4872 4.3750 H 1 <0> 0.2298 26 H10 5.4450 -3.0131 -0.7352 H 1 <0> 0.2063 27 H11 1.5792 2.4193 1.0116 H 1 <0> 0.0540 28 H12 2.0820 1.4143 -0.3688 H 1 <0> 0.0632 29 H13 1.8650 3.7145 -0.9750 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 6 15 ar 15 6 7 ar 16 7 12 1 17 7 8 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 11 1 22 11 12 2 23 11 25 1 24 13 14 ar 25 14 15 ar 26 14 26 1 27 16 17 1 28 16 27 1 29 16 28 1 30 17 29 1 @MOLECULE ZINC00155974 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0243 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3127 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1021 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1775 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0385 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1383 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1039 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0522 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4893 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.0668 11 H1 2.6705 1.3580 -3.8321 H 1 <0> 0.1026 12 C9 1.4116 0.5473 -5.3527 C.2 1 <0> 0.4799 13 O3 0.3766 1.1636 -5.1649 O.co2 1 <0> -0.6862 14 O4 1.6448 0.0669 -6.4488 O.co2 1 <0> -0.6804 15 O5 3.5755 -0.2715 -4.7234 O.3 1 <0> -0.5515 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0540 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0592 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0964 19 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1323 20 H6 2.3175 -2.3124 -4.0537 H 1 <0> 0.1263 21 H7 1.3136 -3.6837 -2.2735 H 1 <0> 0.1323 22 H8 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3791 23 H9 3.4118 -1.1498 -5.0933 H 1 <0> 0.3709 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 21 1 16 8 9 1 17 9 22 1 18 10 11 1 19 10 12 1 20 10 15 1 21 12 13 2 22 12 14 1 23 15 23 1 @MOLECULE ZINC04521832 23 23 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -0.7043 1.9564 1.2759 C.3 1 <0> 0.1464 2 C2 -0.0175 1.4400 0.0100 C.3 1 <0> 0.0888 3 H1 -0.5239 1.8175 -0.8784 H 1 <0> 0.0908 4 C3 1.4705 1.8550 -0.0020 C.3 1 <0> 0.0824 5 H2 1.6145 2.7424 -0.6184 H 1 <0> 0.0863 6 C4 2.1941 0.6401 -0.6246 C.3 1 <0> 0.0569 7 H3 2.9071 0.2166 0.0828 H 1 <0> 0.0882 8 C5 1.0577 -0.3652 -0.9151 C.3 1 <0> 0.2024 9 H4 1.3944 -1.3842 -0.7239 H 1 <0> 0.0958 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3532 11 O2 0.6092 -0.2358 -2.2657 O.3 1 <0> -0.5676 12 O3 2.8519 1.0160 -1.8362 O.3 1 <0> -0.5451 13 O4 1.9362 2.0872 1.3288 O.3 1 <0> -0.5349 14 O5 -2.0876 1.5991 1.2469 O.3 1 <0> -0.7584 15 P1 -3.1172 1.9825 2.4237 P.3 1 <0> 2.1370 16 O6 -2.5987 1.4804 3.7158 O.2 1 <0> -1.1660 17 H5 -0.2325 1.5120 2.1522 H 1 <0> 0.0528 18 H6 -0.6102 3.0413 1.3235 H 1 <0> 0.0492 19 H7 -0.1359 -0.8101 -2.4895 H 1 <0> 0.3857 20 H8 3.2723 0.2792 -2.3004 H 1 <0> 0.3770 21 H9 2.8652 2.3508 1.3800 H 1 <0> 0.3706 22 O7 -3.2783 3.5828 2.4955 O.3 1 <0> -1.2030 23 O8 -4.5497 1.3119 2.1232 O.3 1 <0> -1.1821 @BOND 1 1 2 1 2 1 14 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 19 1 18 12 20 1 19 13 21 1 20 14 15 1 21 15 16 2 22 15 22 1 23 15 23 1 @MOLECULE ZINC31308651 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2357 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4305 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1484 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5991 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5217 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6579 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4131 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6401 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5551 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3147 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4457 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3085 13 H2 -0.9745 -1.7738 -0.5941 H 1 <0> 0.1262 14 C7 -1.5275 -1.2907 1.4607 C.3 1 <0> 0.0352 15 H3 -1.3724 -0.4605 2.1496 H 1 <0> 0.0879 16 C8 -3.0382 -1.6177 1.3094 C.3 1 <0> 0.0504 17 H4 -3.5668 -1.4522 2.2482 H 1 <0> 0.0915 18 C9 -3.4881 -0.6003 0.2389 C.3 1 <0> 0.0865 19 H5 -3.9497 0.2623 0.7194 H 1 <0> 0.1136 20 O2 -2.3214 -0.1886 -0.4857 O.3 1 <0> -0.3361 21 C10 -4.4864 -1.2585 -0.7156 C.3 1 <0> 0.1354 22 O3 -4.9857 -0.2812 -1.6308 O.3 1 <0> -0.7639 23 P1 -6.0597 -0.6241 -2.7801 P.3 1 <0> 2.2823 24 O4 -5.5285 -1.7837 -3.6521 O.2 1 <0> -1.1162 25 O5 -7.3967 -1.0410 -2.1277 O.3 1 <0> -1.1301 26 O6 -6.2941 0.6758 -3.7007 O.3 1 <0> -1.0907 27 P2 -6.9689 0.9185 -5.1422 P.3 1 <0> 2.2112 28 O7 -6.5765 -0.2523 -6.1063 O.2 1 <0> -1.1924 29 O8 -8.5272 0.9678 -4.9877 O.3 1 <0> -1.2041 30 O9 -6.4597 2.2763 -5.7352 O.3 1 <0> -1.2034 31 O10 -3.2251 -2.9588 0.8527 O.3 1 <0> -0.5249 32 O11 -0.7891 -2.4427 1.8728 O.3 1 <0> -0.5313 33 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8239 34 H6 -0.9084 1.9694 0.0254 H 1 <0> 0.2269 35 H7 -3.9887 -2.0544 -1.2697 H 1 <0> 0.0641 36 H8 -5.3144 -1.6770 -0.1434 H 1 <0> 0.0626 37 H9 -2.8781 -3.6313 1.4548 H 1 <0> 0.3744 38 H10 -0.9824 -2.7316 2.7751 H 1 <0> 0.3771 39 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4114 40 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4286 @BOND 1 1 11 1 2 1 2 2 3 1 34 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 33 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 32 38 1 41 33 39 1 42 33 40 1 @MOLECULE ZINC00006694 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1617 1.4828 0.2281 C.3 1 <0> -0.0921 2 C2 -0.0604 -0.0148 0.0940 C.2 1 <0> 0.1007 3 C3 -1.1028 -0.8718 -0.0533 C.2 1 <0> -0.2318 4 C4 -0.5364 -2.2230 -0.1438 C.2 1 <0> 0.1705 5 N1 0.7646 -2.0994 -0.0488 N.2 1 <0> -0.2993 6 O1 1.0742 -0.7272 0.0940 O.3 1 <0> -0.0739 7 C5 -1.2932 -3.4879 -0.3106 C.ar 1 <0> -0.0439 8 C6 -2.3762 -3.5448 -1.1859 C.ar 1 <0> -0.0815 9 C7 -3.0766 -4.7243 -1.3371 C.ar 1 <0> -0.1186 10 C8 -2.7058 -5.8485 -0.6216 C.ar 1 <0> -0.0972 11 C9 -1.6317 -5.7978 0.2486 C.ar 1 <0> -0.1194 12 C10 -0.9202 -4.6253 0.4030 C.ar 1 <0> -0.0832 13 C11 -2.5407 -0.5114 -0.1109 C.ar 1 <0> 0.0521 14 C12 -3.4016 -0.9038 0.9123 C.ar 1 <0> -0.1202 15 C13 -4.7384 -0.5658 0.8535 C.ar 1 <0> -0.0125 16 C14 -5.2242 0.1611 -0.2184 C.ar 1 <0> -0.6744 17 C15 -4.3743 0.5528 -1.2371 C.ar 1 <0> -0.0138 18 C16 -3.0344 0.2257 -1.1856 C.ar 1 <0> -0.1298 19 S1 -6.9320 0.5891 -0.2869 S.o2 1 <0> 2.7001 20 O2 -7.2432 0.8001 -1.6573 O.2 1 <0> -0.9615 21 O3 -7.6213 -0.3617 0.5132 O.2 1 <0> -0.9612 22 N2 -7.1004 2.0535 0.4677 N.pl3 1 <0> -1.2497 23 H1 0.8374 1.9071 0.3269 H 1 <0> 0.0912 24 H2 -0.6456 1.8949 -0.6573 H 1 <0> 0.0993 25 H3 -0.7502 1.7294 1.1118 H 1 <0> 0.0990 26 H4 -2.6670 -2.6674 -1.7445 H 1 <0> 0.1260 27 H5 -3.9161 -4.7695 -2.0151 H 1 <0> 0.1318 28 H6 -3.2572 -6.7692 -0.7425 H 1 <0> 0.1300 29 H7 -1.3468 -6.6785 0.8050 H 1 <0> 0.1317 30 H8 -0.0788 -4.5881 1.0791 H 1 <0> 0.1284 31 H9 -3.0234 -1.4716 1.7496 H 1 <0> 0.1342 32 H10 -5.4065 -0.8696 1.6458 H 1 <0> 0.1467 33 H11 -4.7590 1.1195 -2.0720 H 1 <0> 0.1473 34 H12 -2.3708 0.5364 -1.9789 H 1 <0> 0.1359 35 H13 -6.3238 2.4987 0.8413 H 1 <0> 0.4168 36 H14 -7.9756 2.4661 0.5360 H 1 <0> 0.4220 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 26 1 16 9 10 ar 17 9 27 1 18 10 11 ar 19 10 28 1 20 11 12 ar 21 11 29 1 22 12 30 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 31 1 27 15 16 ar 28 15 32 1 29 16 17 ar 30 16 19 1 31 17 18 ar 32 17 33 1 33 18 34 1 34 19 20 2 35 19 21 2 36 19 22 1 37 22 35 1 38 22 36 1 @MOLECULE ZINC08927234 42 43 0 0 0 SMALL USER_CHARGES 3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -0.5140 -3.3530 2.3696 C.3 1 <0> -0.1427 2 C2 -0.2145 -2.5174 1.1518 C.2 1 <0> 0.4546 3 O1 -1.0464 -2.3939 0.2843 O.2 1 <0> -0.5166 4 O2 0.9765 -1.9102 1.0308 O.3 1 <0> -0.3531 5 C3 1.1956 -1.1216 -0.1685 C.3 1 <0> 0.1248 6 C4 2.5367 -0.4394 -0.0830 C.2 1 <0> -0.2203 7 C5 2.5284 0.8769 -0.2361 C.2 1 <0> 0.1824 8 N1 3.7264 1.6015 -0.2191 N.am 1 <0> -0.5553 9 C6 5.0480 1.1484 0.2987 C.3 1 <0> 0.1202 10 H1 5.1761 1.2458 1.3767 H 1 <0> 0.1337 11 C7 5.7120 2.2429 -0.5176 C.3 1 <0> 0.1423 12 H2 6.1571 1.9011 -1.4520 H 1 <0> 0.1673 13 C8 4.2864 2.7269 -0.6450 C.2 1 <0> 0.5175 14 O3 3.8150 3.7826 -1.0118 O.2 1 <0> -0.4615 15 N2 6.5866 3.1287 0.2548 N.am 1 <0> -0.7137 16 C9 7.5922 3.7844 -0.3578 C.2 1 <0> 0.5200 17 O4 7.7731 3.6411 -1.5484 O.2 1 <0> -0.5182 18 C10 8.4919 4.6956 0.4368 C.3 1 <0> -0.1366 19 C11 9.5420 5.3108 -0.4905 C.3 1 <0> -0.0849 20 C12 10.4554 6.2359 0.3162 C.3 1 <0> -0.1575 21 C13 11.4897 6.8418 -0.5971 C.2 1 <0> 0.4585 22 O5 11.4956 6.5624 -1.7726 O.co2 1 <0> -0.6368 23 S1 5.2667 -0.5562 -0.3160 S.3 1 <0> -0.2336 24 C14 3.6988 -1.3280 0.1909 C.3 1 <0> -0.0093 25 C15 1.2481 1.5841 -0.4196 C.2 1 <0> 0.4992 26 O6 0.8394 1.8199 -1.5393 O.co2 1 <0> -0.6017 27 H3 0.3487 -3.3467 3.0358 H 1 <0> 0.0886 28 H4 -1.3780 -2.9399 2.8902 H 1 <0> 0.1012 29 H5 -0.7294 -4.3768 2.0638 H 1 <0> 0.0989 30 H6 0.4109 -0.3704 -0.2577 H 1 <0> 0.0947 31 H7 1.1749 -1.7742 -1.0413 H 1 <0> 0.0756 32 H8 6.4419 3.2433 1.2071 H 1 <0> 0.4074 33 H9 7.8972 5.4891 0.8893 H 1 <0> 0.0937 34 H10 8.9892 4.1229 1.2195 H 1 <0> 0.0932 35 H11 10.1367 4.5172 -0.9430 H 1 <0> 0.0690 36 H12 9.0446 5.8835 -1.2733 H 1 <0> 0.0696 37 H13 9.8607 7.0294 0.7687 H 1 <0> 0.0634 38 H14 10.9527 5.6632 1.0990 H 1 <0> 0.0629 39 H15 3.5630 -2.2546 -0.3669 H 1 <0> 0.1143 40 H16 3.7453 -1.5600 1.2549 H 1 <0> 0.0987 41 O7 12.4044 7.6919 -0.1047 O.co2 1 <0> -0.7836 42 O8 0.5309 1.9690 0.6545 O.co2 1 <0> -0.7262 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 30 1 10 5 31 1 11 6 24 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 23 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 32 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 35 1 33 19 36 1 34 20 21 1 35 20 37 1 36 20 38 1 37 21 22 2 38 21 41 1 39 23 24 1 40 24 39 1 41 24 40 1 42 25 26 2 43 25 42 1 @MOLECULE ZINC02018557 12 11 0 0 0 SMALL USER_CHARGES (2S)-2-chlorobutanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1504 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0029 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0883 4 C3 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4685 5 O1 1.1310 0.9609 2.5747 O.co2 1 <0> -0.6275 6 Cl1 -0.6253 3.3773 1.3514 Cl 1 <0> -0.2027 7 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4656 8 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6299 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0706 10 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0768 11 O3 -0.8287 0.4688 3.4697 O.co2 1 <0> -0.7694 12 O4 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7928 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 11 1 10 7 8 2 11 7 12 1 @MOLECULE ZINC35000840 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2473 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4279 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1427 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5977 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5174 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6577 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4129 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6372 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5564 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3052 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4438 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3050 13 H2 -0.9679 -1.7815 0.5981 H 1 <0> 0.1184 14 C7 -1.5740 -1.2649 -1.4381 C.3 1 <0> 0.0319 15 H3 -1.4371 -0.4209 -2.1140 H 1 <0> 0.0940 16 C8 -3.0757 -1.6040 -1.2748 C.3 1 <0> 0.0520 17 H4 -3.2159 -2.6812 -1.1843 H 1 <0> 0.0912 18 C9 -3.4830 -0.8955 0.0316 C.3 1 <0> 0.0846 19 H5 -3.8014 -1.6322 0.7691 H 1 <0> 0.1027 20 O2 -2.3261 -0.1910 0.5171 O.3 1 <0> -0.3318 21 C10 -4.6205 0.0899 -0.2438 C.3 1 <0> 0.1463 22 O3 -5.0696 0.6558 0.9892 O.3 1 <0> -0.7653 23 P1 -6.2599 1.7363 1.0760 P.3 1 <0> 2.2817 24 O4 -5.9352 2.9352 0.1571 O.2 1 <0> -1.1149 25 O5 -7.5835 1.0822 0.6208 O.3 1 <0> -1.1296 26 O6 -6.4093 2.2493 2.5948 O.3 1 <0> -1.0909 27 P2 -7.1578 3.4962 3.2856 P.3 1 <0> 2.2109 28 O7 -6.9789 4.7719 2.3940 O.2 1 <0> -1.1917 29 O8 -8.6835 3.1724 3.4339 O.3 1 <0> -1.2042 30 O9 -6.5394 3.7574 4.7012 O.3 1 <0> -1.2035 31 O10 -3.8265 -1.0941 -2.3785 O.3 1 <0> -0.5309 32 O11 -0.8399 -2.4035 -1.8928 O.3 1 <0> -0.5408 33 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8258 34 H6 -0.9084 1.9694 0.0254 H 1 <0> 0.2341 35 H7 -4.2626 0.8841 -0.8990 H 1 <0> 0.0624 36 H8 -5.4463 -0.4338 -0.7253 H 1 <0> 0.0711 37 H9 -3.5699 -1.4653 -3.2338 H 1 <0> 0.3723 38 H10 -1.0593 -2.6789 -2.7934 H 1 <0> 0.3784 39 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4113 40 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4267 @BOND 1 1 11 1 2 1 2 2 3 1 34 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 33 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 32 38 1 41 33 39 1 42 33 40 1 @MOLECULE ZINC12496551 55 54 0 0 0 SMALL USER_CHARGES (5S,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid @ATOM 1 C1 7.1498 -5.3153 11.0711 C.3 1 <0> -0.1546 2 C2 5.9878 -6.2887 10.8638 C.3 1 <0> -0.1247 3 C3 5.1326 -5.8186 9.6854 C.3 1 <0> -0.1228 4 C4 3.9706 -6.7921 9.4782 C.3 1 <0> -0.1128 5 C5 3.1154 -6.3220 8.2998 C.3 1 <0> -0.1030 6 C6 1.9709 -7.2809 8.0957 C.2 1 <0> -0.1564 7 C7 0.7413 -6.8317 8.0442 C.2 1 <0> -0.1512 8 C8 0.4819 -5.3475 8.0175 C.3 1 <0> -0.1277 9 C9 -0.4212 -5.0089 6.8297 C.3 1 <0> 0.1430 10 H1 -1.3301 -5.6082 6.8819 H 1 <0> 0.1065 11 C10 -0.7807 -3.5461 6.8729 C.2 1 <0> -0.1954 12 C11 -0.5362 -2.7683 5.8184 C.2 1 <0> -0.1116 13 C12 -0.8856 -1.3465 5.8604 C.2 1 <0> -0.1283 14 C13 -0.6381 -0.5592 4.7932 C.2 1 <0> -0.1119 15 C14 -0.9876 0.8626 4.8352 C.2 1 <0> -0.1270 16 C15 -0.6564 1.6605 3.8202 C.2 1 <0> -0.1647 17 C16 -0.0460 1.0777 2.5716 C.3 1 <0> 0.1249 18 H2 -0.0349 -0.0097 2.6461 H 1 <0> 0.1073 19 C17 1.3861 1.5929 2.4156 C.3 1 <0> -0.1466 20 C18 2.0477 0.9062 1.2191 C.3 1 <0> -0.0942 21 C19 3.4799 1.4214 1.0632 C.3 1 <0> -0.1579 22 C20 4.1315 0.7450 -0.1154 C.2 1 <0> 0.4570 23 O1 3.5138 -0.0660 -0.7640 O.co2 1 <0> -0.6401 24 O2 -0.8196 1.4694 1.4357 O.3 1 <0> -0.5510 25 O3 0.2681 -5.2943 5.6108 O.3 1 <0> -0.5548 26 H3 7.7610 -5.2818 10.1691 H 1 <0> 0.0546 27 H4 6.7573 -4.3203 11.2811 H 1 <0> 0.0536 28 H5 7.7590 -5.6502 11.9106 H 1 <0> 0.0522 29 H6 5.3766 -6.3222 11.7657 H 1 <0> 0.0591 30 H7 6.3803 -7.2837 10.6538 H 1 <0> 0.0599 31 H8 5.7438 -5.7852 8.7835 H 1 <0> 0.0630 32 H9 4.7401 -4.8237 9.8955 H 1 <0> 0.0613 33 H10 3.3594 -6.8256 10.3801 H 1 <0> 0.0602 34 H11 4.3631 -7.7870 9.2682 H 1 <0> 0.0609 35 H12 3.7266 -6.2885 7.3979 H 1 <0> 0.0706 36 H13 2.7229 -5.3271 8.5099 H 1 <0> 0.0743 37 H14 2.1643 -8.3383 7.9919 H 1 <0> 0.1076 38 H15 -0.0863 -7.5251 8.0210 H 1 <0> 0.1077 39 H16 1.4277 -4.8150 7.9181 H 1 <0> 0.0824 40 H17 -0.0084 -5.0476 8.9437 H 1 <0> 0.0791 41 H18 -1.2365 -3.1280 7.7582 H 1 <0> 0.1167 42 H19 -0.0804 -3.1864 4.9331 H 1 <0> 0.1233 43 H20 -1.3414 -0.9283 6.7457 H 1 <0> 0.1127 44 H21 -0.1823 -0.9774 3.9079 H 1 <0> 0.1237 45 H22 -1.5136 1.2644 5.6886 H 1 <0> 0.1151 46 H23 -0.8254 2.7247 3.8925 H 1 <0> 0.1173 47 H24 1.9524 1.3716 3.3203 H 1 <0> 0.0667 48 H25 1.3688 2.6704 2.2522 H 1 <0> 0.0618 49 H26 1.4814 1.1274 0.3144 H 1 <0> 0.0676 50 H27 2.0650 -0.1714 1.3826 H 1 <0> 0.0584 51 H28 3.4626 2.4989 0.8998 H 1 <0> 0.0606 52 H29 4.0461 1.2001 1.9679 H 1 <0> 0.0602 53 H30 -0.9366 2.4255 1.3503 H 1 <0> 0.3709 54 H31 1.0885 -4.7953 5.4968 H 1 <0> 0.3762 55 O4 5.3981 1.0434 -0.4445 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 11 1 26 9 25 1 27 11 12 2 28 11 41 1 29 12 13 1 30 12 42 1 31 13 14 2 32 13 43 1 33 14 15 1 34 14 44 1 35 15 16 2 36 15 45 1 37 16 17 1 38 16 46 1 39 17 18 1 40 17 19 1 41 17 24 1 42 19 20 1 43 19 47 1 44 19 48 1 45 20 21 1 46 20 49 1 47 20 50 1 48 21 22 1 49 21 51 1 50 21 52 1 51 22 23 2 52 22 55 1 53 24 53 1 54 25 54 1 @MOLECULE ZINC08927236 42 43 0 0 0 SMALL USER_CHARGES 3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -0.3400 0.3608 13.6964 C.3 1 <0> -0.1446 2 C2 0.1870 1.2351 12.5878 C.2 1 <0> 0.4522 3 O1 0.7662 2.2621 12.8519 O.2 1 <0> -0.5075 4 O2 0.0128 0.8730 11.3071 O.3 1 <0> -0.3834 5 C3 0.6427 1.7031 10.2959 C.3 1 <0> 0.1382 6 C4 0.2404 1.2191 8.9266 C.2 1 <0> -0.1713 7 C5 0.6845 1.9387 7.9095 C.2 1 <0> 0.0995 8 N1 0.4111 1.5463 6.5830 N.am 1 <0> -0.5618 9 C6 -0.6734 0.6165 6.1470 C.3 1 <0> 0.1415 10 H1 -1.6684 1.0456 6.0286 H 1 <0> 0.1383 11 C7 0.1665 0.5240 4.8839 C.3 1 <0> 0.1223 12 H2 0.7198 -0.4114 4.7995 H 1 <0> 0.1516 13 C8 1.0101 1.6734 5.3885 C.2 1 <0> 0.5407 14 O3 1.8611 2.3977 4.9171 O.2 1 <0> -0.4321 15 N2 -0.5819 0.8466 3.6666 N.am 1 <0> -0.7206 16 C9 -0.1724 0.3651 2.4762 C.2 1 <0> 0.5175 17 O4 0.8157 -0.3353 2.4129 O.2 1 <0> -0.5207 18 C10 -0.9423 0.6970 1.2240 C.3 1 <0> -0.1368 19 C11 -0.2713 0.0308 0.0211 C.3 1 <0> -0.0847 20 C12 -1.0529 0.3677 -1.2503 C.3 1 <0> -0.1573 21 C13 -0.3920 -0.2884 -2.4350 C.2 1 <0> 0.4585 22 O5 0.6022 -0.9569 -2.2786 O.co2 1 <0> -0.6367 23 S1 -0.5691 -0.8202 7.2671 S.3 1 <0> -0.2357 24 C14 -0.6076 -0.0106 8.8964 C.3 1 <0> -0.0137 25 C15 1.4710 3.1591 8.1645 C.2 1 <0> 0.4845 26 O6 1.7830 3.8848 7.2412 O.co2 1 <0> -0.5923 27 H3 0.3904 -0.4151 13.9255 H 1 <0> 0.0972 28 H4 -0.5167 0.9673 14.5847 H 1 <0> 0.0942 29 H5 -1.2750 -0.1022 13.3807 H 1 <0> 0.0889 30 H6 1.7261 1.6421 10.3990 H 1 <0> 0.0988 31 H7 0.3232 2.7373 10.4240 H 1 <0> 0.1092 32 H8 -1.3722 1.4067 3.7172 H 1 <0> 0.4053 33 H9 -0.9548 1.7774 1.0808 H 1 <0> 0.0925 34 H10 -1.9647 0.3311 1.3184 H 1 <0> 0.0916 35 H11 -0.2588 -1.0497 0.1643 H 1 <0> 0.0683 36 H12 0.7511 0.3966 -0.0733 H 1 <0> 0.0694 37 H13 -2.0753 0.0019 -1.1559 H 1 <0> 0.0625 38 H14 -1.0654 1.4482 -1.3935 H 1 <0> 0.0633 39 H15 -1.6362 0.2616 9.1332 H 1 <0> 0.0952 40 H16 -0.2449 -0.7105 9.6492 H 1 <0> 0.1252 41 O7 -0.9078 -0.1302 -3.6641 O.co2 1 <0> -0.7840 42 O8 1.8440 3.4699 9.4217 O.co2 1 <0> -0.7233 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 30 1 10 5 31 1 11 6 24 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 23 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 32 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 35 1 33 19 36 1 34 20 21 1 35 20 37 1 36 20 38 1 37 21 22 2 38 21 41 1 39 23 24 1 40 24 39 1 41 24 40 1 42 25 26 2 43 25 42 1 @MOLECULE ZINC04899435 32 33 0 0 0 SMALL USER_CHARGES 4-hydroxy-1-pyrrolidin-2-ylcarbonyl-pyrrolidine-2-carboxylic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1457 2 C2 -0.0188 1.5384 0.0105 C.3 1 <0> -0.1371 3 C3 1.4663 1.9598 -0.0014 C.3 1 <0> 0.0102 4 H1 1.7983 2.1534 -1.0214 H 1 <0> 0.1543 5 C4 1.4981 -0.3849 -0.0143 C.3 1 <0> -0.0034 6 C5 1.6737 3.1785 0.8604 C.2 1 <0> 0.5221 7 O1 2.1143 3.0587 1.9840 O.2 1 <0> -0.5145 8 N1 1.3698 4.4014 0.3826 N.am 1 <0> -0.5624 9 C6 0.8355 4.6906 -0.9607 C.3 1 <0> 0.0600 10 C7 1.2350 6.1585 -1.2413 C.3 1 <0> 0.0863 11 H2 0.5573 6.6191 -1.9601 H 1 <0> 0.0875 12 C8 1.0773 6.8007 0.1623 C.3 1 <0> -0.0996 13 C9 1.5220 5.6687 1.1123 C.3 1 <0> 0.0942 14 H3 2.5645 5.8092 1.3976 H 1 <0> 0.0871 15 C10 0.6510 5.6598 2.3420 C.2 1 <0> 0.4616 16 O2 -0.0321 4.6949 2.5916 O.co2 1 <0> -0.6255 17 O3 2.5884 6.2399 -1.6926 O.3 1 <0> -0.5513 18 H4 -0.4781 -0.3941 0.8994 H 1 <0> 0.1021 19 H5 -0.4952 -0.3845 -0.8902 H 1 <0> 0.1110 20 H6 -0.5264 1.9150 -0.8776 H 1 <0> 0.1139 21 H7 -0.5093 1.9054 0.9121 H 1 <0> 0.1135 22 H8 1.6721 -1.2688 0.5993 H 1 <0> 0.1412 23 H9 1.8346 -0.5602 -1.0361 H 1 <0> 0.1325 24 H10 1.2855 4.0268 -1.6989 H 1 <0> 0.0756 25 H11 -0.2496 4.5873 -0.9677 H 1 <0> 0.0870 26 H12 0.0382 7.0733 0.3471 H 1 <0> 0.0957 27 H13 1.7289 7.6684 0.2648 H 1 <0> 0.0977 28 H14 2.7358 5.8513 -2.5658 H 1 <0> 0.3749 29 N2 2.1625 0.7936 0.5439 N.4 1 <0> -0.4996 30 H15 2.0950 0.7871 1.5684 H 1 <0> 0.4438 31 H16 3.1509 0.8086 0.2661 H 1 <0> 0.4348 32 O4 0.6341 6.7238 3.1602 O.co2 1 <0> -0.7482 @BOND 1 1 5 1 2 1 2 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 6 1 10 3 29 1 11 5 22 1 12 5 23 1 13 5 29 1 14 6 7 2 15 6 8 am 16 8 13 1 17 8 9 1 18 9 10 1 19 9 24 1 20 9 25 1 21 10 11 1 22 10 12 1 23 10 17 1 24 12 13 1 25 12 26 1 26 12 27 1 27 13 14 1 28 13 15 1 29 15 16 2 30 15 32 1 31 17 28 1 32 29 30 1 33 29 31 1 @MOLECULE ZINC35000842 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2437 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4288 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1428 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5967 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5198 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6576 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4119 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6361 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5650 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3076 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4399 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.2965 13 H2 -0.9675 -1.7711 -0.5957 H 1 <0> 0.1385 14 C7 -1.5002 -1.3040 1.4544 C.3 1 <0> 0.0420 15 H3 -1.5140 -2.3902 1.5442 H 1 <0> 0.0911 16 C8 -2.9133 -0.7219 1.7016 C.3 1 <0> 0.0474 17 H4 -2.9898 -0.2985 2.7031 H 1 <0> 0.0919 18 C9 -3.0002 0.3884 0.6236 C.3 1 <0> 0.0739 19 H5 -2.4945 1.2927 0.9623 H 1 <0> 0.1009 20 O2 -2.3104 -0.1871 -0.5111 O.3 1 <0> -0.3174 21 C10 -4.4596 0.6877 0.2749 C.3 1 <0> 0.1468 22 O3 -4.5161 1.7909 -0.6316 O.3 1 <0> -0.7649 23 P1 -5.8980 2.3794 -1.2114 P.3 1 <0> 2.2821 24 O4 -6.7006 1.2426 -1.8826 O.2 1 <0> -1.1151 25 O5 -6.7267 2.9817 -0.0550 O.3 1 <0> -1.1290 26 O6 -5.5798 3.5250 -2.2970 O.3 1 <0> -1.0903 27 P2 -6.4522 4.2665 -3.4289 P.3 1 <0> 2.2111 28 O7 -7.3878 3.2254 -4.1326 O.2 1 <0> -1.1924 29 O8 -7.3235 5.3872 -2.7660 O.3 1 <0> -1.2038 30 O9 -5.4944 4.9085 -4.4895 O.3 1 <0> -1.2031 31 O10 -3.9181 -1.7162 1.4928 O.3 1 <0> -0.5289 32 O11 -0.5571 -0.7398 2.3678 O.3 1 <0> -0.5389 33 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8279 34 H6 -0.9084 1.9694 0.0254 H 1 <0> 0.2234 35 H7 -4.9089 -0.1891 -0.1914 H 1 <0> 0.0708 36 H8 -5.0068 0.9362 1.1842 H 1 <0> 0.0652 37 H9 -3.8490 -2.4761 2.0868 H 1 <0> 0.3721 38 H10 -0.7191 -0.9703 3.2928 H 1 <0> 0.3797 39 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4110 40 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4252 @BOND 1 1 11 1 2 1 2 2 3 1 34 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 33 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 32 38 1 41 33 39 1 42 33 40 1 @MOLECULE ZINC14449721 52 51 0 0 0 SMALL USER_CHARGES (5Z,8Z,10E,12R,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid @ATOM 1 C1 -1.6552 1.6956 -1.4039 C.3 1 <0> -0.1472 2 C2 -1.2094 1.0517 -0.0896 C.3 1 <0> -0.1093 3 C3 -2.0087 1.6300 1.0496 C.2 1 <0> -0.1583 4 C4 -2.6296 0.8340 1.8845 C.2 1 <0> -0.1535 5 C5 -2.4152 -0.6556 1.8061 C.3 1 <0> -0.0852 6 C6 -2.0022 -1.1755 3.1590 C.2 1 <0> -0.1522 7 C7 -2.6481 -2.1783 3.7004 C.2 1 <0> -0.1529 8 C8 -3.6950 -2.9167 2.9068 C.3 1 <0> -0.1289 9 C9 -3.3821 -4.4143 2.9189 C.3 1 <0> 0.1438 10 H1 -2.3671 -4.5763 2.5560 H 1 <0> 0.1020 11 C10 -4.3564 -5.1383 2.0259 C.2 1 <0> -0.1987 12 C11 -3.9125 -5.8344 0.9848 C.2 1 <0> -0.0995 13 C12 -4.8637 -6.5412 0.1130 C.2 1 <0> -0.1549 14 C13 -4.4154 -7.3220 -0.8642 C.2 1 <0> -0.1126 15 C14 -2.9406 -7.6075 -0.9841 C.3 1 <0> -0.0855 16 C15 -2.7162 -9.0977 -0.9902 C.2 1 <0> -0.1730 17 C16 -2.0299 -9.6528 -1.9581 C.2 1 <0> -0.1352 18 C17 -1.3282 -8.7900 -2.9751 C.3 1 <0> -0.1054 19 C18 0.1406 -9.2072 -3.0714 C.3 1 <0> -0.0924 20 C19 0.8530 -8.3313 -4.1040 C.3 1 <0> -0.1581 21 C20 2.2997 -8.7422 -4.1988 C.2 1 <0> 0.4571 22 O1 2.7182 -9.6432 -3.5111 O.co2 1 <0> -0.6419 23 O2 -3.4965 -4.9141 4.2528 O.3 1 <0> -0.5552 24 H2 -2.7146 1.4961 -1.5653 H 1 <0> 0.0539 25 H3 -1.4916 2.7721 -1.3550 H 1 <0> 0.0529 26 H4 -1.0771 1.2773 -2.2279 H 1 <0> 0.0576 27 H5 -1.3730 -0.0248 -0.1385 H 1 <0> 0.0771 28 H6 -0.1500 1.2512 0.0718 H 1 <0> 0.0696 29 H7 -2.0696 2.7006 1.1778 H 1 <0> 0.1078 30 H8 -3.2952 1.2454 2.6289 H 1 <0> 0.1073 31 H9 -3.3415 -1.1403 1.4979 H 1 <0> 0.0825 32 H10 -1.6324 -0.8722 1.0792 H 1 <0> 0.0857 33 H11 -1.1737 -0.7212 3.6822 H 1 <0> 0.1097 34 H12 -2.4303 -2.4760 4.7155 H 1 <0> 0.1139 35 H13 -4.6754 -2.7468 3.3520 H 1 <0> 0.0726 36 H14 -3.6949 -2.5538 1.8790 H 1 <0> 0.0872 37 H15 -5.4155 -5.0914 2.2321 H 1 <0> 0.1116 38 H16 -2.8534 -5.8813 0.7785 H 1 <0> 0.1205 39 H17 -5.9263 -6.4254 0.2673 H 1 <0> 0.1127 40 H18 -5.1080 -7.7520 -1.5726 H 1 <0> 0.1140 41 H19 -2.5619 -7.1792 -1.9121 H 1 <0> 0.0910 42 H20 -2.4148 -7.1643 -0.1383 H 1 <0> 0.0789 43 H21 -3.1213 -9.7080 -0.1966 H 1 <0> 0.1058 44 H22 -1.9668 -10.7287 -2.0272 H 1 <0> 0.1089 45 H23 -1.8054 -8.9134 -3.9473 H 1 <0> 0.0666 46 H24 -1.3900 -7.7454 -2.6700 H 1 <0> 0.0711 47 H25 0.6178 -9.0838 -2.0992 H 1 <0> 0.0605 48 H26 0.2024 -10.2518 -3.3765 H 1 <0> 0.0603 49 H27 0.3758 -8.4546 -5.0762 H 1 <0> 0.0622 50 H28 0.7912 -7.2867 -3.7988 H 1 <0> 0.0617 51 H29 -4.3755 -4.8031 4.6403 H 1 <0> 0.3724 52 O3 3.1235 -8.1072 -5.0473 O.co2 1 <0> -0.7791 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 29 1 10 4 5 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 2 16 6 33 1 17 7 8 1 18 7 34 1 19 8 9 1 20 8 35 1 21 8 36 1 22 9 10 1 23 9 11 1 24 9 23 1 25 11 12 2 26 11 37 1 27 12 13 1 28 12 38 1 29 13 14 2 30 13 39 1 31 14 15 1 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 17 2 37 16 43 1 38 17 18 1 39 17 44 1 40 18 19 1 41 18 45 1 42 18 46 1 43 19 20 1 44 19 47 1 45 19 48 1 46 20 21 1 47 20 49 1 48 20 50 1 49 21 22 2 50 21 52 1 51 23 51 1 @MOLECULE ZINC00902089 18 18 0 0 0 SMALL USER_CHARGES 2-(2-methyl-5-oxo-2-furyl)acetic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1551 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1275 3 C3 -2.1612 1.0986 1.2728 C.2 1 <0> -0.0967 4 C4 -2.9330 2.1842 1.2775 C.2 1 <0> -0.2478 5 C5 -2.0914 3.3838 1.2766 C.2 1 <0> 0.4843 6 O1 -2.5056 4.5264 1.2812 O.2 1 <0> -0.4784 7 O2 -0.7918 3.0331 1.2703 O.3 1 <0> -0.2849 8 C6 -0.0005 1.0804 2.5164 C.3 1 <0> -0.1585 9 C7 1.4185 1.5878 2.5070 C.2 1 <0> 0.4648 10 O3 1.8073 2.2777 1.5944 O.co2 1 <0> -0.6178 11 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0690 12 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1153 13 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0517 14 H4 -2.4946 0.0713 1.2727 H 1 <0> 0.1704 15 H5 -4.0130 2.1806 1.2819 H 1 <0> 0.1599 16 H6 -0.5119 1.4480 3.4061 H 1 <0> 0.0751 17 H7 0.0035 -0.0096 2.5239 H 1 <0> 0.0908 18 O4 2.2504 1.2734 3.5124 O.co2 1 <0> -0.7696 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 1 6 2 3 1 7 2 8 1 8 3 4 2 9 3 14 1 10 4 5 1 11 4 15 1 12 5 6 2 13 5 7 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC14449723 52 51 0 0 0 SMALL USER_CHARGES (5Z,8Z,10E,12S,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid @ATOM 1 C1 -1.7793 1.8013 -1.1748 C.3 1 <0> -0.1473 2 C2 -1.3123 1.1438 0.1253 C.3 1 <0> -0.1088 3 C3 -2.1031 1.6994 1.2816 C.2 1 <0> -0.1588 4 C4 -2.7070 0.8867 2.1128 C.2 1 <0> -0.1536 5 C5 -2.4803 -0.5998 2.0116 C.3 1 <0> -0.0837 6 C6 -2.0467 -1.1341 3.3524 C.2 1 <0> -0.1503 7 C7 -2.6773 -2.1500 3.8876 C.2 1 <0> -0.1496 8 C8 -3.7271 -2.8869 3.0965 C.3 1 <0> -0.1280 9 C9 -3.4010 -4.3817 3.0848 C.3 1 <0> 0.1432 10 H1 -3.2983 -4.7392 4.1093 H 1 <0> 0.1060 11 C10 -4.5132 -5.1332 2.3997 C.2 1 <0> -0.2013 12 C11 -4.2418 -5.9295 1.3712 C.2 1 <0> -0.1118 13 C12 -5.3276 -6.6631 0.7024 C.2 1 <0> -0.1531 14 C13 -5.0456 -7.5388 -0.2562 C.2 1 <0> -0.1152 15 C14 -3.6119 -7.8960 -0.5525 C.3 1 <0> -0.0851 16 C15 -3.4372 -9.3900 -0.4610 C.2 1 <0> -0.1721 17 C16 -2.9112 -10.0506 -1.4626 C.2 1 <0> -0.1362 18 C17 -2.3329 -9.3038 -2.6369 C.3 1 <0> -0.1050 19 C18 -0.9058 -9.7901 -2.8977 C.3 1 <0> -0.0924 20 C19 -0.3186 -9.0319 -4.0899 C.3 1 <0> -0.1580 21 C20 1.0870 -9.5108 -4.3468 C.2 1 <0> 0.4572 22 O1 1.5696 -10.3703 -3.6481 O.co2 1 <0> -0.6418 23 O2 -2.1764 -4.5967 2.3803 O.3 1 <0> -0.5538 24 H2 -1.2073 1.3994 -2.0111 H 1 <0> 0.0575 25 H3 -2.8387 1.5944 -1.3264 H 1 <0> 0.0540 26 H4 -1.6247 2.8785 -1.1131 H 1 <0> 0.0529 27 H5 -1.4669 0.0665 0.0637 H 1 <0> 0.0770 28 H6 -0.2529 1.3506 0.2769 H 1 <0> 0.0692 29 H7 -2.1719 2.7676 1.4250 H 1 <0> 0.1076 30 H8 -3.3674 1.2819 2.8705 H 1 <0> 0.1072 31 H9 -3.4059 -1.0886 1.7078 H 1 <0> 0.0816 32 H10 -1.7044 -0.7995 1.2727 H 1 <0> 0.0855 33 H11 -1.2162 -0.6796 3.8719 H 1 <0> 0.1086 34 H12 -2.4449 -2.4593 4.8959 H 1 <0> 0.1092 35 H13 -4.7035 -2.7316 3.5553 H 1 <0> 0.0795 36 H14 -3.7422 -2.5104 2.0737 H 1 <0> 0.0814 37 H15 -5.5308 -5.0244 2.7446 H 1 <0> 0.1149 38 H16 -3.2242 -6.0383 1.0263 H 1 <0> 0.1273 39 H17 -6.3539 -6.4898 0.9906 H 1 <0> 0.1110 40 H18 -5.8439 -7.9946 -0.8231 H 1 <0> 0.1128 41 H19 -3.3541 -7.5609 -1.5572 H 1 <0> 0.0901 42 H20 -2.9589 -7.4088 0.1717 H 1 <0> 0.0807 43 H21 -3.7456 -9.9162 0.4303 H 1 <0> 0.1052 44 H22 -2.8921 -11.1303 -1.4468 H 1 <0> 0.1085 45 H23 -2.9455 -9.4849 -3.5200 H 1 <0> 0.0662 46 H24 -2.3185 -8.2363 -2.4172 H 1 <0> 0.0713 47 H25 -0.2932 -9.6090 -2.0146 H 1 <0> 0.0607 48 H26 -0.9201 -10.8576 -3.1174 H 1 <0> 0.0601 49 H27 -0.9313 -9.2130 -4.9731 H 1 <0> 0.0620 50 H28 -0.3043 -7.9644 -3.8703 H 1 <0> 0.0619 51 H29 -2.1953 -4.3015 1.4596 H 1 <0> 0.3747 52 O3 1.8028 -8.9825 -5.3519 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 29 1 10 4 5 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 2 16 6 33 1 17 7 8 1 18 7 34 1 19 8 9 1 20 8 35 1 21 8 36 1 22 9 10 1 23 9 11 1 24 9 23 1 25 11 12 2 26 11 37 1 27 12 13 1 28 12 38 1 29 13 14 2 30 13 39 1 31 14 15 1 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 17 2 37 16 43 1 38 17 18 1 39 17 44 1 40 18 19 1 41 18 45 1 42 18 46 1 43 19 20 1 44 19 47 1 45 19 48 1 46 20 21 1 47 20 49 1 48 20 50 1 49 21 22 2 50 21 52 1 51 23 51 1 @MOLECULE ZINC00902087 18 18 0 0 0 SMALL USER_CHARGES 2-(2-methyl-5-oxo-2-furyl)acetic acid @ATOM 1 C1 0.7303 -0.5493 1.2026 C.3 1 <0> -0.1438 2 C2 0.0167 -0.0019 -0.0352 C.3 1 <0> 0.1263 3 C3 0.7207 -0.4653 -1.2892 C.2 1 <0> -0.1059 4 C4 -0.1609 -1.1818 -1.9847 C.2 1 <0> -0.2033 5 C5 -1.4341 -1.2292 -1.2608 C.2 1 <0> 0.5278 6 O1 -2.4319 -1.8092 -1.6417 O.2 1 <0> -0.4893 7 O2 -1.3350 -0.5355 -0.1114 O.3 1 <0> -0.3131 8 C6 -0.0222 1.5269 0.0128 C.3 1 <0> -0.1594 9 C7 -0.7319 2.0499 -1.2094 C.2 1 <0> 0.4602 10 O3 -1.2557 1.2802 -1.9795 O.co2 1 <0> -0.6289 11 H1 0.1506 -0.3068 2.0932 H 1 <0> 0.0715 12 H2 0.8285 -1.6315 1.1165 H 1 <0> 0.0618 13 H3 1.7203 -0.0997 1.2798 H 1 <0> 0.0790 14 H4 1.7428 -0.2551 -1.5676 H 1 <0> 0.1614 15 H5 0.0334 -1.6558 -2.9354 H 1 <0> 0.1529 16 H6 -0.5547 1.8488 0.9078 H 1 <0> 0.0833 17 H7 0.9958 1.9157 0.0361 H 1 <0> 0.0884 18 O4 -0.7822 3.3709 -1.4425 O.co2 1 <0> -0.7689 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 1 6 2 3 1 7 2 8 1 8 3 4 2 9 3 14 1 10 4 5 1 11 4 15 1 12 5 6 2 13 5 7 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC00895154 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1797 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0718 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1016 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0622 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1058 6 C4 0.8719 -2.0337 1.1708 C.3 1 <0> 0.1175 7 H3 -0.1189 -2.4864 1.1318 H 1 <0> 0.1001 8 C5 1.6291 -2.5478 2.4041 C.3 1 <0> 0.1207 9 N1 2.9905 -1.9942 2.3754 N.pl3 1 <0> -0.6923 10 C6 3.7047 -2.0242 1.1879 C.2 1 <0> 0.4173 11 C7 3.0404 -2.2288 -0.0133 C.2 1 <0> -0.1225 12 C8 3.7768 -2.2526 -1.2023 C.2 1 <0> 0.5385 13 O1 3.2227 -2.4293 -2.2767 O.2 1 <0> -0.5460 14 N2 5.1145 -2.0755 -1.1362 N.am 1 <0> -0.6524 15 H4 5.6448 -2.0870 -1.9483 H 1 <0> 0.4121 16 C9 5.7196 -1.8805 0.0672 C.2 1 <0> 0.6315 17 N3 5.0325 -1.8567 1.1892 N.2 1 <0> -0.5932 18 N4 7.0796 -1.7048 0.1116 N.pl3 1 <0> -0.8258 19 N5 1.6392 -2.4124 -0.0267 N.pl3 1 <0> -0.7166 20 O2 2.0438 0.0763 1.2925 O.3 1 <0> -0.5469 21 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5403 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0609 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0612 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0637 25 H8 1.1190 -2.2216 3.3105 H 1 <0> 0.0905 26 H9 1.6748 -3.6365 2.3794 H 1 <0> 0.0682 27 H10 3.3834 -1.6130 3.1761 H 1 <0> 0.4073 28 H11 7.5976 -1.7205 -0.7084 H 1 <0> 0.4137 29 H12 7.5230 -1.5649 0.9629 H 1 <0> 0.4270 30 H13 1.1934 -2.7799 -0.8059 H 1 <0> 0.4097 31 H14 2.5975 -0.1276 0.5263 H 1 <0> 0.3672 32 H15 1.5879 -0.1667 -1.2470 H 1 <0> 0.3673 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 17 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 16 1 27 16 17 2 28 16 18 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC12496555 55 54 0 0 0 SMALL USER_CHARGES (5S,6Z,8E,10E,12R,14Z)-20,20,20-trifluoro-5,12-dihydroxy-icosa-6,8,10,14-tetraenoic acid @ATOM 1 C1 4.3039 -6.4080 9.1200 C.3 1 <0> -0.1082 2 C2 5.3380 -5.3077 9.3670 C.3 1 <0> -0.1285 3 C3 6.3086 -5.7564 10.4614 C.3 1 <0> -0.1652 4 C4 7.3426 -4.6561 10.7084 C.3 1 <0> 0.4495 5 F1 6.6911 -3.4863 11.1138 F 1 <0> -0.1840 6 F2 8.2301 -5.0663 11.7090 F 1 <0> -0.1874 7 F3 8.0522 -4.4095 9.5281 F 1 <0> -0.1823 8 C5 3.3333 -5.9593 8.0257 C.3 1 <0> -0.1047 9 C6 2.3148 -7.0431 7.7824 C.2 1 <0> -0.1603 10 C7 1.0361 -6.7612 7.8229 C.2 1 <0> -0.1513 11 C8 0.5837 -5.3287 7.9423 C.3 1 <0> -0.1294 12 C9 -0.4173 -5.0155 6.8283 C.3 1 <0> 0.1437 13 H1 0.0288 -5.2513 5.8621 H 1 <0> 0.1029 14 C10 -0.7762 -3.5525 6.8722 C.2 1 <0> -0.1945 15 C11 -0.5311 -2.7742 5.8183 C.2 1 <0> -0.0984 16 C12 -0.8800 -1.3523 5.8610 C.2 1 <0> -0.1316 17 C13 -0.6319 -0.5646 4.7943 C.2 1 <0> -0.1083 18 C14 -0.9808 0.8573 4.8370 C.2 1 <0> -0.1282 19 C15 -0.6490 1.6557 3.8225 C.2 1 <0> -0.1629 20 C16 -0.0386 1.0733 2.5738 C.3 1 <0> 0.1247 21 H2 -0.0279 -0.0141 2.6477 H 1 <0> 0.1070 22 C17 1.3939 1.5880 2.4184 C.3 1 <0> -0.1469 23 C18 2.0555 0.9017 1.2217 C.3 1 <0> -0.0940 24 C19 3.4879 1.4164 1.0664 C.3 1 <0> -0.1581 25 C20 4.1396 0.7404 -0.1123 C.2 1 <0> 0.4571 26 O1 3.5217 -0.0699 -0.7615 O.co2 1 <0> -0.6404 27 O2 -0.8116 1.4659 1.4379 O.3 1 <0> -0.5509 28 O3 -1.5966 -5.8011 7.0130 O.3 1 <0> -0.5556 29 H3 3.7511 -6.6001 10.0396 H 1 <0> 0.0660 30 H4 4.8116 -7.3194 8.8041 H 1 <0> 0.0671 31 H5 5.8908 -5.1156 8.4475 H 1 <0> 0.0795 32 H6 4.8304 -4.3963 9.6830 H 1 <0> 0.0774 33 H7 5.7558 -5.9485 11.3809 H 1 <0> 0.1083 34 H8 6.8162 -6.6677 10.1454 H 1 <0> 0.1092 35 H9 3.8862 -5.7672 7.1062 H 1 <0> 0.0740 36 H10 2.8257 -5.0479 8.3416 H 1 <0> 0.0775 37 H11 2.6391 -8.0521 7.5747 H 1 <0> 0.1098 38 H12 0.3062 -7.5555 7.7707 H 1 <0> 0.1132 39 H13 1.4452 -4.6670 7.8532 H 1 <0> 0.0883 40 H14 0.1080 -5.1775 8.9113 H 1 <0> 0.0730 41 H15 -1.2321 -3.1347 7.7577 H 1 <0> 0.1133 42 H16 -0.0753 -3.1921 4.9328 H 1 <0> 0.1173 43 H17 -1.3358 -0.9345 6.7464 H 1 <0> 0.1143 44 H18 -0.1761 -0.9824 3.9088 H 1 <0> 0.1239 45 H19 -1.5068 1.2589 5.6904 H 1 <0> 0.1158 46 H20 -0.8177 2.7199 3.8953 H 1 <0> 0.1178 47 H21 1.9598 1.3661 3.3232 H 1 <0> 0.0669 48 H22 1.3770 2.6657 2.2556 H 1 <0> 0.0621 49 H23 1.4895 1.1237 0.3170 H 1 <0> 0.0676 50 H24 2.0723 -0.1759 1.3846 H 1 <0> 0.0582 51 H25 3.4711 2.4941 0.9036 H 1 <0> 0.0608 52 H26 4.0538 1.1945 1.9712 H 1 <0> 0.0603 53 H27 -0.9283 2.4221 1.3530 H 1 <0> 0.3712 54 H28 -2.0469 -5.6429 7.8540 H 1 <0> 0.3728 55 O4 5.4064 1.0385 -0.4409 O.co2 1 <0> -0.7798 @BOND 1 1 2 1 2 1 8 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 6 1 13 4 7 1 14 8 9 1 15 8 35 1 16 8 36 1 17 9 10 2 18 9 37 1 19 10 11 1 20 10 38 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 13 1 25 12 14 1 26 12 28 1 27 14 15 2 28 14 41 1 29 15 16 1 30 15 42 1 31 16 17 2 32 16 43 1 33 17 18 1 34 17 44 1 35 18 19 2 36 18 45 1 37 19 20 1 38 19 46 1 39 20 21 1 40 20 22 1 41 20 27 1 42 22 23 1 43 22 47 1 44 22 48 1 45 23 24 1 46 23 49 1 47 23 50 1 48 24 25 1 49 24 51 1 50 24 52 1 51 25 26 2 52 25 55 1 53 27 53 1 54 28 54 1 @MOLECULE ZINC03875255 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3173 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2103 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5124 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7149 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5554 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6589 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4231 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5569 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5355 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3056 11 H2 4.1725 1.8815 -0.9191 H 1 <0> 0.1179 12 C6 4.4256 1.7847 1.2427 C.3 1 <0> 0.0400 13 H3 5.1768 1.0273 1.0189 H 1 <0> 0.0907 14 C7 5.1009 3.1224 1.6191 C.3 1 <0> 0.0453 15 H4 6.1860 3.0264 1.5813 H 1 <0> 0.0874 16 C8 4.6068 4.1094 0.5383 C.3 1 <0> 0.0859 17 H5 5.3305 4.1760 -0.2741 H 1 <0> 0.1043 18 O3 3.3663 3.5441 0.0587 O.3 1 <0> -0.3372 19 C9 4.3650 5.4911 1.1493 C.3 1 <0> 0.1488 20 O4 4.0217 6.4158 0.1152 O.3 1 <0> -0.7660 21 P1 3.6993 7.9676 0.3981 P.3 1 <0> 2.2912 22 O5 2.5728 8.0761 1.4499 O.2 1 <0> -1.1035 23 O6 4.9693 8.6688 0.9295 O.3 1 <0> -1.1190 24 O7 3.2274 8.6755 -0.9687 O.3 1 <0> -1.0981 25 P2 2.4932 10.0666 -1.3121 P.3 1 <0> 2.3455 26 O8 1.3889 10.3380 -0.2663 O.2 1 <0> -1.1157 27 O9 3.5259 11.2154 -1.2807 O.3 1 <0> -1.1408 28 O10 1.8338 9.9777 -2.7782 O.3 1 <0> -1.1049 29 P3 0.7427 10.8588 -3.5690 P.3 1 <0> 2.2212 30 O11 -0.4009 11.2805 -2.5847 O.2 1 <0> -1.1971 31 O12 1.4295 12.1408 -4.1514 O.3 1 <0> -1.2119 32 O13 0.1378 10.0125 -4.7404 O.3 1 <0> -1.2130 33 O14 4.6819 3.5469 2.9177 O.3 1 <0> -0.5209 34 O15 3.5668 1.3406 2.2951 O.3 1 <0> -0.5334 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1756 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1958 37 H8 3.5489 5.4321 1.8695 H 1 <0> 0.0714 38 H9 5.2705 5.8292 1.6531 H 1 <0> 0.0681 39 H10 4.9153 2.9321 3.6267 H 1 <0> 0.3662 40 H11 4.0310 1.1154 3.1129 H 1 <0> 0.3747 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 33 39 1 41 34 40 1 @MOLECULE ZINC08927238 42 43 0 0 0 SMALL USER_CHARGES 3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -5.8309 6.1374 9.9011 C.3 1 <0> -0.1445 2 C2 -5.9826 6.5660 8.4643 C.2 1 <0> 0.4525 3 O1 -6.9750 7.1584 8.1122 O.2 1 <0> -0.5076 4 O2 -5.0152 6.2896 7.5757 O.3 1 <0> -0.3824 5 C3 -5.1756 6.8294 6.2374 C.3 1 <0> 0.1408 6 C4 -3.9462 6.5230 5.4215 C.2 1 <0> -0.1751 7 C5 -4.0010 6.8703 4.1446 C.2 1 <0> 0.1091 8 N1 -2.9284 6.5798 3.2854 N.am 1 <0> -0.5629 9 C6 -1.5189 6.2782 3.6919 C.3 1 <0> 0.1319 10 H1 -0.8810 7.1310 3.9241 H 1 <0> 0.1432 11 C7 -1.3637 5.7027 2.2882 C.3 1 <0> 0.1269 12 H2 -0.5540 6.1563 1.7166 H 1 <0> 0.1456 13 C8 -2.7300 6.2935 1.9841 C.2 1 <0> 0.5321 14 O3 -3.3811 6.4462 0.9722 O.2 1 <0> -0.4343 15 N2 -1.3353 4.2384 2.2529 N.am 1 <0> -0.7081 16 C9 -0.7525 3.6004 1.2186 C.2 1 <0> 0.5177 17 O4 -0.2516 4.2386 0.3171 O.2 1 <0> -0.5239 18 C10 -0.7232 2.0942 1.1824 C.3 1 <0> -0.1371 19 C11 -0.0093 1.6284 -0.0881 C.3 1 <0> -0.0835 20 C12 0.0204 0.0991 -0.1250 C.3 1 <0> -0.1576 21 C13 0.7237 -0.3597 -1.3764 C.2 1 <0> 0.4590 22 O5 1.1567 0.4531 -2.1585 O.co2 1 <0> -0.6374 23 S1 -1.6554 5.0461 5.0307 S.3 1 <0> -0.2424 24 C14 -2.8245 5.8665 6.1582 C.3 1 <0> -0.0130 25 C15 -5.1922 7.5646 3.6231 C.2 1 <0> 0.4840 26 O6 -5.2920 7.7895 2.4332 O.co2 1 <0> -0.5917 27 H3 -5.4194 6.9612 10.4844 H 1 <0> 0.0976 28 H4 -6.8055 5.8594 10.3022 H 1 <0> 0.0952 29 H5 -5.1579 5.2817 9.9559 H 1 <0> 0.0880 30 H6 -5.3135 7.9091 6.2952 H 1 <0> 0.1039 31 H7 -6.0473 6.3765 5.7650 H 1 <0> 0.1002 32 H8 -1.7359 3.7281 2.9740 H 1 <0> 0.4123 33 H9 -1.7436 1.7107 1.1871 H 1 <0> 0.0923 34 H10 -0.1904 1.7200 2.0565 H 1 <0> 0.0926 35 H11 1.0111 2.0118 -0.0929 H 1 <0> 0.0681 36 H12 -0.5421 2.0026 -0.9623 H 1 <0> 0.0689 37 H13 0.5532 -0.2751 0.7492 H 1 <0> 0.0629 38 H14 -0.9999 -0.2843 -0.1202 H 1 <0> 0.0634 39 H15 -3.2362 5.1250 6.8428 H 1 <0> 0.1267 40 H16 -2.2900 6.6211 6.7352 H 1 <0> 0.0948 41 O7 0.8690 -1.6713 -1.6221 O.co2 1 <0> -0.7840 42 O8 -6.1706 7.9499 4.4661 O.co2 1 <0> -0.7243 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 30 1 10 5 31 1 11 6 24 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 23 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 32 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 35 1 33 19 36 1 34 20 21 1 35 20 37 1 36 20 38 1 37 21 22 2 38 21 41 1 39 23 24 1 40 24 39 1 41 24 40 1 42 25 26 2 43 25 42 1 @MOLECULE ZINC01665741 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> 0.0228 2 C2 1.1705 2.0859 0.0021 C.ar 1 <0> -0.1498 3 C3 2.3786 1.4101 -0.0131 C.ar 1 <0> 0.2231 4 C4 2.3962 0.0254 -0.0207 C.ar 1 <0> -0.0936 5 C5 1.2081 -0.6801 -0.0132 C.ar 1 <0> 0.0350 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0639 7 N1 -1.2699 -0.7610 0.0106 N.pl3 1 <0> 0.0314 8 O1 -2.3247 -0.1703 0.0243 O.2 1 <0> -0.1323 9 O2 -1.2541 -1.9698 0.0040 O.3 1 <0> -0.1338 10 N2 3.6871 -0.6986 -0.0375 N.pl3 1 <0> 0.0315 11 O3 3.7021 -1.9075 -0.0441 O.2 1 <0> -0.1295 12 O4 4.7265 -0.0811 -0.0445 O.3 1 <0> -0.1254 13 F1 3.5396 2.1009 -0.0209 F 1 <0> -0.0800 14 H1 -0.9592 1.9050 0.0260 H 1 <0> 0.1849 15 H2 1.1556 3.1657 0.0077 H 1 <0> 0.1870 16 H3 1.2215 -1.7600 -0.0191 H 1 <0> 0.1926 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC03875256 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3142 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2017 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5244 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6943 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5155 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6595 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4274 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5565 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5354 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3080 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1327 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> 0.0305 13 H3 4.2882 0.7817 1.5734 H 1 <0> 0.0983 14 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0527 15 H4 6.5730 1.5192 1.3614 H 1 <0> 0.0899 16 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0922 17 H5 6.2158 0.6434 -0.7666 H 1 <0> 0.1112 18 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3289 19 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1352 20 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7638 21 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2929 22 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1057 23 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1202 24 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0985 25 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.3466 26 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1166 27 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.1411 28 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -1.1051 29 P3 6.0056 1.6086 -9.4731 P.3 1 <0> 2.2215 30 O11 5.6447 3.0847 -9.8547 O.2 1 <0> -1.1975 31 O12 7.1613 1.0975 -10.3991 O.3 1 <0> -1.2118 32 O13 4.7448 0.6977 -9.6603 O.3 1 <0> -1.2133 33 O14 6.1543 3.5028 0.8880 O.3 1 <0> -0.5264 34 O15 4.0251 2.7071 2.3282 O.3 1 <0> -0.5463 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1708 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1817 37 H8 6.1480 3.5966 -1.5403 H 1 <0> 0.0649 38 H9 7.6330 2.6953 -1.1521 H 1 <0> 0.0626 39 H10 6.1088 3.8548 1.7875 H 1 <0> 0.3720 40 H11 4.5006 2.5565 3.1566 H 1 <0> 0.3804 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 33 39 1 41 34 40 1 @MOLECULE ZINC00047553 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0986 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1420 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1001 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1427 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1008 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0895 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0748 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.1478 9 C9 -3.0415 -1.7967 -1.4201 C.2 1 <0> 0.3965 10 O1 -3.5528 -2.1124 -0.3655 O.2 1 <0> -0.4388 11 C10 -3.6821 -2.1633 -2.6814 C.ar 1 <0> -0.2425 12 C11 -3.0902 -1.8045 -3.9070 C.ar 1 <0> 0.1916 13 C12 -3.7038 -2.1556 -5.0944 C.ar 1 <0> -0.1972 14 C13 -4.9010 -2.8605 -5.0811 C.ar 1 <0> 0.1776 15 C14 -5.4935 -3.2188 -3.8765 C.ar 1 <0> -0.2007 16 C15 -4.8922 -2.8824 -2.6785 C.ar 1 <0> 0.2035 17 O2 -5.4692 -3.2385 -1.5040 O.3 1 <0> -0.4759 18 O3 -5.4958 -3.2007 -6.2521 O.3 1 <0> -0.4925 19 O4 -1.9218 -1.1161 -3.9225 O.3 1 <0> -0.4850 20 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5007 21 H1 -0.9594 1.9052 0.0259 H 1 <0> 0.1266 22 H2 1.1543 3.1664 0.0076 H 1 <0> 0.1286 23 H3 3.3375 -0.5074 -0.0328 H 1 <0> 0.1283 24 H4 1.2194 -1.7613 -0.0189 H 1 <0> 0.1262 25 H5 -1.1460 -1.7274 0.5180 H 1 <0> 0.0783 26 H6 -2.0553 -0.1973 0.5352 H 1 <0> 0.0788 27 H7 -1.8934 -0.0734 -1.9361 H 1 <0> 0.1106 28 H8 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0949 29 H9 -3.2513 -1.8810 -6.0359 H 1 <0> 0.1462 30 H10 -6.4244 -3.7664 -3.8764 H 1 <0> 0.1457 31 H11 -6.0878 -2.5824 -1.1549 H 1 <0> 0.4019 32 H12 -5.2201 -4.0606 -6.5980 H 1 <0> 0.4022 33 H13 -1.1346 -1.6776 -3.9333 H 1 <0> 0.4007 34 H14 3.8951 2.3001 0.8601 H 1 <0> 0.3910 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 27 1 18 8 28 1 19 9 10 2 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 19 1 25 13 14 ar 26 13 29 1 27 14 15 ar 28 14 18 1 29 15 16 ar 30 15 30 1 31 16 17 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 @MOLECULE ZINC04228257 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1805 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0753 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1087 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0657 5 H2 1.7879 -0.2080 1.1895 H 1 <0> 0.1060 6 C4 0.6554 -2.0374 1.2986 C.3 1 <0> 0.1219 7 H3 -0.3889 -2.3452 1.3508 H 1 <0> 0.1012 8 C5 1.4109 -2.5543 2.5316 C.3 1 <0> 0.1188 9 N1 2.8312 -2.2053 2.3841 N.pl3 1 <0> -0.7081 10 C6 3.4576 -2.4320 1.1687 C.2 1 <0> 0.4058 11 C7 2.6965 -2.6348 0.0260 C.2 1 <0> -0.1034 12 C8 3.3456 -2.8587 -1.1927 C.2 1 <0> 0.5430 13 O1 2.7053 -3.0395 -2.2173 O.2 1 <0> -0.5514 14 N2 4.6964 -2.8701 -1.2115 N.am 1 <0> -0.6505 15 H4 5.1674 -3.0222 -2.0457 H 1 <0> 0.4129 16 C9 5.3978 -2.6681 -0.0628 C.2 1 <0> 0.6321 17 N3 4.7932 -2.4567 1.0867 N.2 1 <0> -0.5930 18 N4 6.7690 -2.6859 -0.1042 N.pl3 1 <0> -0.8254 19 N5 1.2854 -2.6164 0.1011 N.pl3 1 <0> -0.7226 20 O2 0.1431 0.0444 2.4141 O.3 1 <0> -0.5524 21 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5562 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0633 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0628 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0650 25 H8 1.0095 -2.0870 3.4309 H 1 <0> 0.0979 26 H9 1.3041 -3.6368 2.6007 H 1 <0> 0.0686 27 H10 3.3231 -1.8215 3.1269 H 1 <0> 0.4078 28 H11 7.2269 -2.8410 -0.9452 H 1 <0> 0.4140 29 H12 7.2807 -2.5433 0.7074 H 1 <0> 0.4272 30 H13 0.7445 -2.9774 -0.6186 H 1 <0> 0.4072 31 H14 -0.7898 -0.1845 2.5253 H 1 <0> 0.3698 32 H15 -1.8531 -0.2245 0.7836 H 1 <0> 0.3682 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 17 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 16 1 27 16 17 2 28 16 18 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC04349282 49 52 0 0 0 SMALL USER_CHARGES 2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -2.4509 2.3703 10.6272 C.ar 1 <0> -0.0935 2 C2 -2.8852 2.7941 9.3836 C.ar 1 <0> -0.1232 3 C3 -2.2477 2.3570 8.2411 C.ar 1 <0> -0.0795 4 C4 -1.1619 1.4845 8.3417 C.ar 1 <0> -0.0739 5 C5 -0.7326 1.0563 9.5998 C.ar 1 <0> -0.0802 6 C6 -1.3755 1.5062 10.7343 C.ar 1 <0> -0.1208 7 C7 -0.4747 1.0119 7.1230 C.2 1 <0> 0.2093 8 C8 0.5787 0.1626 7.2545 C.2 1 <0> -0.3130 9 C9 1.2497 -0.3015 6.0979 C.2 1 <0> 0.4248 10 O1 2.1983 -1.0644 6.1783 O.2 1 <0> -0.4713 11 C10 0.7563 0.1733 4.7916 C.ar 1 <0> -0.2529 12 C11 1.3568 -0.2318 3.5993 C.ar 1 <0> 0.0103 13 C12 0.8708 0.2234 2.4067 C.ar 1 <0> -0.2068 14 C13 -0.2131 1.0981 2.3757 C.ar 1 <0> 0.1904 15 C14 -0.8199 1.5092 3.5508 C.ar 1 <0> -0.1769 16 C15 -0.3411 1.0509 4.7698 C.ar 1 <0> 0.1835 17 O2 -0.9146 1.4370 5.9285 O.3 1 <0> -0.2189 18 O3 -0.6820 1.5469 1.1834 O.3 1 <0> -0.3234 19 C16 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2115 20 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1198 21 C17 -0.7519 1.5932 -1.2329 C.3 1 <0> 0.0683 22 H2 -1.7871 1.2533 -1.2046 H 1 <0> 0.0785 23 C18 -0.7161 3.1245 -1.2484 C.3 1 <0> 0.0810 24 H3 -1.2457 3.5104 -0.3773 H 1 <0> 0.0859 25 C19 0.7425 3.5906 -1.2094 C.3 1 <0> 0.0928 26 H4 0.7759 4.6792 -1.1644 H 1 <0> 0.0733 27 C20 1.4239 3.0061 0.0306 C.3 1 <0> 0.1031 28 H5 0.9321 3.3831 0.9273 H 1 <0> 0.0844 29 O4 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3471 30 C21 2.8973 3.4180 0.0453 C.3 1 <0> 0.0891 31 O5 3.5050 2.9703 1.2587 O.3 1 <0> -0.5666 32 O6 1.4196 3.1391 -2.3840 O.3 1 <0> -0.5320 33 O7 -1.3405 3.6069 -2.4398 O.3 1 <0> -0.5512 34 O8 -0.1143 1.0888 -2.4081 O.3 1 <0> -0.5130 35 H6 -2.9535 2.7159 11.5185 H 1 <0> 0.1304 36 H7 -3.7250 3.4689 9.3073 H 1 <0> 0.1321 37 H8 -2.5876 2.6885 7.2711 H 1 <0> 0.1348 38 H9 0.1036 0.3781 9.6845 H 1 <0> 0.1362 39 H10 -1.0413 1.1800 11.7081 H 1 <0> 0.1344 40 H11 0.9016 -0.1555 8.2348 H 1 <0> 0.1622 41 H12 2.2000 -0.9063 3.6190 H 1 <0> 0.1464 42 H13 1.3319 -0.0933 1.4828 H 1 <0> 0.1472 43 H14 -1.6627 2.1837 3.5185 H 1 <0> 0.1507 44 H15 3.4091 2.9674 -0.8051 H 1 <0> 0.0688 45 H16 2.9718 4.5035 -0.0194 H 1 <0> 0.0623 46 H17 4.4418 3.1972 1.3365 H 1 <0> 0.3837 47 H18 1.0404 3.4717 -3.2090 H 1 <0> 0.3851 48 H19 -2.2680 3.3486 -2.5301 H 1 <0> 0.3861 49 H20 -0.0961 0.1234 -2.4622 H 1 <0> 0.3778 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 38 1 12 6 39 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 41 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 @MOLECULE ZINC03875257 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3103 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1971 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5287 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6953 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5189 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6614 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4235 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5552 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5319 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3106 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1163 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> 0.0333 13 H3 3.7751 1.6965 2.1205 H 1 <0> 0.0891 14 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0506 15 H4 6.3116 2.8605 0.9593 H 1 <0> 0.0914 16 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0858 17 H5 5.2100 4.4516 -0.2711 H 1 <0> 0.1049 18 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3365 19 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1454 20 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7654 21 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2912 22 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.1043 23 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1188 24 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0981 25 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.3455 26 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.1158 27 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.1408 28 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -1.1048 29 P3 -0.5245 10.9186 -1.7042 P.3 1 <0> 2.2211 30 O11 -1.5754 10.9894 -0.5445 O.2 1 <0> -1.1972 31 O12 -0.0712 12.3684 -2.0876 O.3 1 <0> -1.2119 32 O13 -1.1701 10.2261 -2.9525 O.3 1 <0> -1.2130 33 O14 5.4391 3.4472 2.7516 O.3 1 <0> -0.5321 34 O15 5.2144 0.6224 1.0663 O.3 1 <0> -0.5242 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1783 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1988 37 H8 3.5619 5.0287 2.2345 H 1 <0> 0.0639 38 H9 5.1840 5.6939 1.9269 H 1 <0> 0.0731 39 H10 5.8440 2.7789 3.3212 H 1 <0> 0.3719 40 H11 5.7472 0.3800 1.8360 H 1 <0> 0.3715 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 33 39 1 41 34 40 1 @MOLECULE ZINC12496349 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0696 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0593 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0589 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0709 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1764 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0751 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1600 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0517 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1477 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0608 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1708 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0653 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7177 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.2130 15 O2 4.4988 0.9497 -0.2838 O.2 1 <0> -1.0894 16 O3 3.0808 -1.1258 -0.5011 O.3 1 <0> -1.1372 17 O4 3.9700 0.0230 -2.6288 O.3 1 <0> -0.8847 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7113 19 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1740 20 O6 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2075 21 O7 2.5602 5.9529 -1.1642 O.3 1 <0> -1.1980 22 O8 4.8488 4.8322 -0.9373 O.3 1 <0> -1.1920 23 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7058 24 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2282 25 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1309 26 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.0979 27 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8839 28 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7340 29 P4 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2124 30 O14 -2.4745 5.7419 1.5538 O.2 1 <0> -1.1012 31 O15 -3.9026 3.6739 1.7761 O.3 1 <0> -1.1183 32 O16 -3.1471 4.9196 3.9009 O.3 1 <0> -0.8912 33 O17 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5337 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5254 35 H7 4.7698 -0.5184 -2.6773 H 1 <0> 0.3896 36 H8 1.3919 8.0951 2.8613 H 1 <0> 0.3826 37 H9 -3.9394 5.4719 3.9494 H 1 <0> 0.3914 38 H10 -2.1327 0.1197 1.2724 H 1 <0> 0.3487 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3538 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 17 35 1 24 18 19 1 25 19 20 2 26 19 21 1 27 19 22 1 28 23 24 1 29 24 25 2 30 24 26 1 31 24 27 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC03875258 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0788 -0.5023 -0.6168 C.2 1 <0> -0.3085 2 C2 2.2495 0.1705 -0.6244 C.2 1 <0> 0.1922 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5243 4 C3 1.2603 1.9279 0.5965 C.2 1 <0> 0.7151 5 O1 1.3571 3.0141 1.1343 O.2 1 <0> -0.5560 6 N2 0.0812 1.2792 0.6188 N.am 1 <0> -0.6596 7 H1 -0.6826 1.6806 1.0620 H 1 <0> 0.4225 8 C4 -0.0425 0.0738 0.0275 C.2 1 <0> 0.5573 9 O2 -1.1090 -0.5139 0.0472 O.2 1 <0> -0.5339 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3000 11 H2 3.4209 3.1806 -0.2039 H 1 <0> 0.1433 12 C6 4.3213 1.9395 1.3304 C.3 1 <0> 0.0426 13 H3 4.5353 2.9080 1.7823 H 1 <0> 0.0936 14 C7 5.6366 1.2090 0.9659 C.3 1 <0> 0.0482 15 H4 5.8677 0.4354 1.6981 H 1 <0> 0.0917 16 C8 5.2903 0.5833 -0.4092 C.3 1 <0> 0.0688 17 H5 4.7320 -0.3438 -0.2794 H 1 <0> 0.1015 18 O3 4.4657 1.5909 -1.0413 O.3 1 <0> -0.3175 19 C9 6.5614 0.3354 -1.2238 C.3 1 <0> 0.1455 20 O4 6.2261 -0.3463 -2.4342 O.3 1 <0> -0.7659 21 P1 7.3222 -0.7690 -3.5351 P.3 1 <0> 2.2907 22 O5 8.1282 0.4773 -3.9642 O.2 1 <0> -1.1029 23 O6 8.2806 -1.8193 -2.9307 O.3 1 <0> -1.1177 24 O7 6.5795 -1.3958 -4.8187 O.3 1 <0> -1.0977 25 P2 7.0358 -1.7159 -6.3291 P.3 1 <0> 2.3456 26 O8 7.9335 -0.5712 -6.8495 O.2 1 <0> -1.1159 27 O9 7.8255 -3.0435 -6.3582 O.3 1 <0> -1.1404 28 O10 5.7336 -1.8455 -7.2671 O.3 1 <0> -1.1049 29 P3 5.4980 -1.8458 -8.8597 P.3 1 <0> 2.2211 30 O11 6.4290 -0.7761 -9.5256 O.2 1 <0> -1.1974 31 O12 5.8344 -3.2629 -9.4371 O.3 1 <0> -1.2116 32 O13 4.0013 -1.4989 -9.1663 O.3 1 <0> -1.2128 33 O14 6.7184 2.1352 0.8476 O.3 1 <0> -0.5282 34 O15 3.5306 1.1408 2.2131 O.3 1 <0> -0.5444 35 H6 0.9978 -1.4649 -1.0996 H 1 <0> 0.1751 36 H7 3.1157 -0.2534 -1.1107 H 1 <0> 0.1889 37 H8 7.0319 1.2892 -1.4624 H 1 <0> 0.0747 38 H9 7.2522 -0.2752 -0.6424 H 1 <0> 0.0676 39 H10 6.9134 2.6183 1.6622 H 1 <0> 0.3726 40 H11 3.9349 0.9940 3.0791 H 1 <0> 0.3809 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 33 39 1 41 34 40 1 @MOLECULE ZINC04228258 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1815 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0764 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0949 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0650 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.0992 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1208 7 H3 -0.2580 -2.4229 1.2408 H 1 <0> 0.0941 8 C5 1.5192 -2.5562 2.4662 C.3 1 <0> 0.1192 9 N1 2.9145 -2.1027 2.3764 N.pl3 1 <0> -0.7088 10 C6 3.5885 -2.2322 1.1722 C.2 1 <0> 0.3972 11 C7 2.8753 -2.4383 -0.0005 C.2 1 <0> -0.0966 12 C8 3.5719 -2.5634 -1.2070 C.2 1 <0> 0.5409 13 O1 2.9743 -2.7441 -2.2572 O.2 1 <0> -0.5448 14 N2 4.9200 -2.4794 -1.1852 N.am 1 <0> -0.6513 15 H4 5.4234 -2.5620 -2.0103 H 1 <0> 0.4121 16 C9 5.5735 -2.2786 -0.0085 C.2 1 <0> 0.6288 17 N3 4.9242 -2.1598 1.1299 N.2 1 <0> -0.5926 18 N4 6.9432 -2.1985 -0.0089 N.pl3 1 <0> -0.8268 19 N5 1.4650 -2.5220 0.0325 N.pl3 1 <0> -0.7095 20 O2 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5525 21 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5376 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0541 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0706 25 H8 1.0610 -2.1575 3.3713 H 1 <0> 0.0969 26 H9 1.4878 -3.6456 2.4874 H 1 <0> 0.0675 27 H10 3.3573 -1.7178 3.1489 H 1 <0> 0.4068 28 H11 7.4338 -2.2848 -0.8413 H 1 <0> 0.4135 29 H12 7.4210 -2.0557 0.8231 H 1 <0> 0.4267 30 H13 0.9711 -2.8886 -0.7176 H 1 <0> 0.4095 31 H14 -0.8437 -0.3483 2.4905 H 1 <0> 0.3745 32 H15 1.5879 -0.1667 -1.2470 H 1 <0> 0.3712 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 17 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 16 1 27 16 17 2 28 16 18 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC40164684 108 107 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1212 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1206 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1207 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1205 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1208 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1203 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1211 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1201 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1205 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1194 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1102 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1103 16 C16 -9.9007 -14.3970 0.0193 C.2 1 <0> 0.4563 17 O1 -8.8463 -14.9868 0.0060 O.2 1 <0> -0.5156 18 O2 -11.0539 -15.0839 0.0266 O.3 1 <0> -0.3127 19 C17 -10.9597 -16.5098 0.0180 C.3 1 <0> 0.0732 20 C18 -12.3655 -17.1137 0.0282 C.3 1 <0> 0.0907 21 H1 -12.2961 -18.1973 -0.0678 H 1 <0> 0.1168 22 C19 -13.1719 -16.5485 -1.1427 C.3 1 <0> 0.0605 23 O3 -13.1647 -15.1209 -1.0810 O.3 1 <0> -0.5422 24 O4 -13.0162 -16.7852 1.2573 O.3 1 <0> -0.3312 25 C20 -13.9199 -17.6623 1.7218 C.2 1 <0> 0.4587 26 O5 -14.1509 -18.6754 1.1052 O.2 1 <0> -0.5085 27 C21 -14.6465 -17.3833 3.0123 C.3 1 <0> -0.1135 28 C22 -15.6123 -18.5314 3.3122 C.3 1 <0> -0.1099 29 C23 -16.3500 -18.2483 4.6223 C.3 1 <0> -0.1200 30 C24 -17.3158 -19.3964 4.9223 C.3 1 <0> -0.1203 31 C25 -18.0535 -19.1132 6.2324 C.3 1 <0> -0.1203 32 C26 -19.0193 -20.2613 6.5324 C.3 1 <0> -0.1210 33 C27 -19.7570 -19.9781 7.8425 C.3 1 <0> -0.1204 34 C28 -20.7228 -21.1262 8.1424 C.3 1 <0> -0.1208 35 C29 -21.4605 -20.8430 9.4526 C.3 1 <0> -0.1205 36 C30 -22.4263 -21.9911 9.7525 C.3 1 <0> -0.1207 37 C31 -23.1640 -21.7080 11.0627 C.3 1 <0> -0.1207 38 C32 -24.1298 -22.8561 11.3626 C.3 1 <0> -0.1212 39 C33 -24.8675 -22.5729 12.6728 C.3 1 <0> -0.1213 40 C34 -25.8333 -23.7210 12.9727 C.3 1 <0> -0.1262 41 C35 -26.5710 -23.4378 14.2829 C.3 1 <0> -0.1543 42 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0534 43 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 44 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 45 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 46 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 47 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 48 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 49 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0604 50 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 51 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 52 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 53 H13 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0603 54 H14 -2.3000 -4.4840 0.8900 H 1 <0> 0.0604 55 H15 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 56 H16 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 57 H17 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 58 H18 -3.7146 -6.5434 0.8924 H 1 <0> 0.0604 59 H19 -6.1874 -6.3604 0.9170 H 1 <0> 0.0604 60 H20 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0603 61 H21 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0606 62 H22 -5.1293 -8.6028 0.8949 H 1 <0> 0.0606 63 H23 -7.6020 -8.4198 0.9195 H 1 <0> 0.0611 64 H24 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0609 65 H25 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0622 66 H26 -6.5439 -10.6622 0.8973 H 1 <0> 0.0623 67 H27 -9.0167 -10.4792 0.9219 H 1 <0> 0.0646 68 H28 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0643 69 H29 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0708 70 H30 -7.9586 -12.7217 0.8998 H 1 <0> 0.0710 71 H31 -10.4313 -12.5386 0.9244 H 1 <0> 0.1051 72 H32 -10.4483 -12.5291 -0.8555 H 1 <0> 0.1056 73 H33 -10.4316 -16.8336 -0.8788 H 1 <0> 0.0874 74 H34 -10.4146 -16.8432 0.9011 H 1 <0> 0.0764 75 H35 -12.7250 -16.8739 -2.0822 H 1 <0> 0.0623 76 H36 -14.1987 -16.9096 -1.0846 H 1 <0> 0.0534 77 H37 -13.6581 -14.6939 -1.7946 H 1 <0> 0.3747 78 H38 -13.9244 -17.2946 3.8239 H 1 <0> 0.1068 79 H39 -15.2061 -16.4525 2.9203 H 1 <0> 0.1078 80 H40 -16.3344 -18.6202 2.5005 H 1 <0> 0.0719 81 H41 -15.0528 -19.4623 3.4041 H 1 <0> 0.0720 82 H42 -15.6279 -18.1595 5.4340 H 1 <0> 0.0649 83 H43 -16.9096 -17.3174 4.5304 H 1 <0> 0.0650 84 H44 -18.0379 -19.4852 4.1106 H 1 <0> 0.0624 85 H45 -16.7563 -20.3273 5.0142 H 1 <0> 0.0625 86 H46 -17.3314 -19.0244 7.0441 H 1 <0> 0.0611 87 H47 -18.6131 -18.1823 6.1405 H 1 <0> 0.0612 88 H48 -19.7414 -20.3501 5.7207 H 1 <0> 0.0606 89 H49 -18.4598 -21.1922 6.6243 H 1 <0> 0.0607 90 H50 -19.0349 -19.8893 8.6542 H 1 <0> 0.0604 91 H51 -20.3166 -19.0472 7.7506 H 1 <0> 0.0604 92 H52 -21.4449 -21.2150 7.3308 H 1 <0> 0.0603 93 H53 -20.1633 -22.0571 8.2344 H 1 <0> 0.0603 94 H54 -20.7384 -20.7543 10.2643 H 1 <0> 0.0603 95 H55 -22.0201 -19.9122 9.3607 H 1 <0> 0.0603 96 H56 -23.1484 -22.0799 8.9409 H 1 <0> 0.0603 97 H57 -21.8668 -22.9220 9.8445 H 1 <0> 0.0603 98 H58 -22.4419 -21.6192 11.8744 H 1 <0> 0.0604 99 H59 -23.7236 -20.7771 10.9707 H 1 <0> 0.0604 100 H60 -24.8519 -22.9448 10.5510 H 1 <0> 0.0605 101 H61 -23.5703 -23.7869 11.4546 H 1 <0> 0.0605 102 H62 -24.1454 -22.4841 13.4845 H 1 <0> 0.0605 103 H63 -25.4271 -21.6420 12.5808 H 1 <0> 0.0605 104 H64 -26.5554 -23.8098 12.1610 H 1 <0> 0.0602 105 H65 -25.2738 -24.6519 13.0647 H 1 <0> 0.0602 106 H66 -25.8489 -23.3490 15.0946 H 1 <0> 0.0533 107 H67 -27.1306 -22.5069 14.1909 H 1 <0> 0.0533 108 H68 -27.2591 -24.2557 14.4966 H 1 <0> 0.0534 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 45 1 7 2 46 1 8 3 4 1 9 3 47 1 10 3 48 1 11 4 5 1 12 4 49 1 13 4 50 1 14 5 6 1 15 5 51 1 16 5 52 1 17 6 7 1 18 6 53 1 19 6 54 1 20 7 8 1 21 7 55 1 22 7 56 1 23 8 9 1 24 8 57 1 25 8 58 1 26 9 10 1 27 9 59 1 28 9 60 1 29 10 11 1 30 10 61 1 31 10 62 1 32 11 12 1 33 11 63 1 34 11 64 1 35 12 13 1 36 12 65 1 37 12 66 1 38 13 14 1 39 13 67 1 40 13 68 1 41 14 15 1 42 14 69 1 43 14 70 1 44 15 16 1 45 15 71 1 46 15 72 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 73 1 52 19 74 1 53 20 21 1 54 20 22 1 55 20 24 1 56 22 23 1 57 22 75 1 58 22 76 1 59 23 77 1 60 24 25 1 61 25 26 2 62 25 27 1 63 27 28 1 64 27 78 1 65 27 79 1 66 28 29 1 67 28 80 1 68 28 81 1 69 29 30 1 70 29 82 1 71 29 83 1 72 30 31 1 73 30 84 1 74 30 85 1 75 31 32 1 76 31 86 1 77 31 87 1 78 32 33 1 79 32 88 1 80 32 89 1 81 33 34 1 82 33 90 1 83 33 91 1 84 34 35 1 85 34 92 1 86 34 93 1 87 35 36 1 88 35 94 1 89 35 95 1 90 36 37 1 91 36 96 1 92 36 97 1 93 37 38 1 94 37 98 1 95 37 99 1 96 38 39 1 97 38 100 1 98 38 101 1 99 39 40 1 100 39 102 1 101 39 103 1 102 40 41 1 103 40 104 1 104 40 105 1 105 41 106 1 106 41 107 1 107 41 108 1 @MOLECULE ZINC56870823 71 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1906 2.7894 0.3019 C.3 1 <0> 0.0801 2 C2 0.0413 1.3456 -0.1820 C.3 1 <0> 0.0590 3 H1 0.6232 1.2056 -1.0930 H 1 <0> 0.0900 4 C3 -1.4339 1.0531 -0.4684 C.3 1 <0> 0.0518 5 H2 -2.0221 1.2322 0.4316 H 1 <0> 0.0959 6 C4 -1.5827 -0.4107 -0.8943 C.3 1 <0> 0.0987 7 H3 -1.0348 -0.5782 -1.8216 H 1 <0> 0.0951 8 C5 -1.0145 -1.3116 0.2065 C.3 1 <0> 0.0133 9 H4 -1.5942 -1.1803 1.1201 H 1 <0> 0.1740 10 C6 0.4445 -0.9277 0.4668 C.3 1 <0> 0.2374 11 H5 1.0317 -1.0977 -0.4356 H 1 <0> 0.0816 12 O1 0.5154 0.4530 0.8282 O.3 1 <0> -0.3423 13 O2 0.9648 -1.7265 1.5314 O.3 1 <0> -0.3466 14 C7 2.3780 -1.6102 1.7082 C.3 1 <0> 0.0726 15 H6 2.7304 -0.6946 1.2332 H 1 <0> 0.1064 16 C8 3.0741 -2.8167 1.0730 C.3 1 <0> 0.0851 17 H7 2.6909 -3.7342 1.5196 H 1 <0> 0.0871 18 O3 4.4820 -2.7274 1.3014 O.3 1 <0> -0.3699 19 C9 4.8507 -2.7346 2.6820 C.3 1 <0> 0.2579 20 H8 4.4907 -3.6510 3.1496 H 1 <0> 0.0770 21 C10 4.2260 -1.5248 3.3818 C.3 1 <0> 0.0399 22 H9 4.6165 -0.6074 2.9414 H 1 <0> 0.0725 23 C11 2.7051 -1.5694 3.2041 C.3 1 <0> 0.1166 24 H10 2.3083 -2.4615 3.6886 H 1 <0> 0.0817 25 O4 2.1198 -0.4048 3.7898 O.3 1 <0> -0.5394 26 N1 4.5556 -1.5613 4.8129 N.3 1 <0> -0.8368 27 O5 6.2737 -2.6688 2.7955 O.3 1 <0> -0.3288 28 C12 6.9456 -3.8596 2.3800 C.3 1 <0> 0.0753 29 H11 6.2832 -4.4493 1.7462 H 1 <0> 0.1063 30 C13 7.3405 -4.6802 3.6106 C.3 1 <0> 0.0787 31 H12 7.9690 -4.0754 4.2644 H 1 <0> 0.0960 32 O6 8.0628 -5.8413 3.1956 O.3 1 <0> -0.3592 33 C14 9.2776 -5.5549 2.4997 C.3 1 <0> 0.2584 34 H13 9.9315 -4.9616 3.1389 H 1 <0> 0.0860 35 C15 8.9605 -4.7694 1.2244 C.3 1 <0> -0.0336 36 H14 8.3398 -5.3779 0.5667 H 1 <0> 0.1689 37 C16 8.2077 -3.4880 1.5956 C.3 1 <0> 0.0899 38 H15 8.8472 -2.8560 2.2119 H 1 <0> 0.1008 39 O7 7.8419 -2.7854 0.4063 O.3 1 <0> -0.5184 40 N2 10.2118 -4.4236 0.5370 N.4 1 <0> -0.6254 41 O8 9.9299 -6.7790 2.1560 O.3 1 <0> -0.5461 42 C17 6.0799 -5.1061 4.3659 C.3 1 <0> 0.0790 43 O9 6.4509 -5.7672 5.5772 O.3 1 <0> -0.5596 44 C18 2.8010 -2.8291 -0.4324 C.3 1 <0> 0.0876 45 O10 3.3468 -4.0189 -1.0057 O.3 1 <0> -0.5559 46 N3 -1.0852 -2.7149 -0.2223 N.4 1 <0> -0.6241 47 O11 -2.9651 -0.7120 -1.0949 O.3 1 <0> -0.5568 48 O12 -1.8949 1.9063 -1.5179 O.3 1 <0> -0.5481 49 O13 1.5770 3.0984 0.4583 O.3 1 <0> -0.5633 50 H16 -0.2521 3.4654 -0.4297 H 1 <0> 0.0732 51 H17 -0.3179 2.9063 1.2589 H 1 <0> 0.0672 52 H18 2.2873 -0.3148 4.7379 H 1 <0> 0.3886 53 H19 5.5542 -1.5365 4.9547 H 1 <0> 0.3615 54 H20 4.1012 -0.8085 5.3079 H 1 <0> 0.3540 55 H21 8.5939 -2.5188 -0.1401 H 1 <0> 0.3776 56 H22 10.7081 -5.2685 0.2965 H 1 <0> 0.4532 57 H23 10.0020 -3.9060 -0.3033 H 1 <0> 0.4370 58 H24 10.1601 -7.3292 2.9171 H 1 <0> 0.4236 59 H25 5.4822 -4.2254 4.6010 H 1 <0> 0.0820 60 H26 5.4965 -5.7859 3.7449 H 1 <0> 0.0574 61 H27 5.6999 -6.0655 6.1084 H 1 <0> 0.3951 62 H28 1.7253 -2.8022 -0.6067 H 1 <0> 0.0400 63 H29 3.2657 -1.9575 -0.8932 H 1 <0> 0.0676 64 H30 3.2104 -4.0939 -1.9601 H 1 <0> 0.3912 65 H31 -0.5465 -2.8360 -1.0668 H 1 <0> 0.4297 66 H32 -0.7107 -3.3076 0.5034 H 1 <0> 0.4454 67 H33 -3.3904 -0.1728 -1.7756 H 1 <0> 0.4221 68 H34 -1.8253 2.8497 -1.3171 H 1 <0> 0.4030 69 H35 1.7470 4.0001 0.7634 H 1 <0> 0.3956 70 H36 10.7849 -3.8586 1.1457 H 1 <0> 0.4362 71 H37 -2.0468 -2.9649 -0.3979 H 1 <0> 0.4523 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 48 1 11 6 7 1 12 6 8 1 13 6 47 1 14 8 9 1 15 8 10 1 16 8 46 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 44 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 52 1 37 26 53 1 38 26 54 1 39 27 28 1 40 28 29 1 41 28 37 1 42 28 30 1 43 30 31 1 44 30 32 1 45 30 42 1 46 32 33 1 47 33 34 1 48 33 35 1 49 33 41 1 50 35 36 1 51 35 37 1 52 35 40 1 53 37 38 1 54 37 39 1 55 39 55 1 56 40 56 1 57 40 57 1 58 40 70 1 59 41 58 1 60 42 43 1 61 42 59 1 62 42 60 1 63 43 61 1 64 44 45 1 65 44 62 1 66 44 63 1 67 45 64 1 68 46 65 1 69 46 66 1 70 46 71 1 71 47 67 1 72 48 68 1 73 49 69 1 @MOLECULE ZINC08214514 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0144 1.2117 0.0087 C.2 1 <0> 0.7054 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5986 3 N1 1.1435 1.9014 0.0014 N.am 1 <0> -0.8674 4 N2 -1.1906 1.8696 0.0179 N.am 1 <0> -0.8673 5 H1 1.9900 1.4279 -0.0093 H 1 <0> 0.4163 6 H2 1.1303 2.8713 0.0067 H 1 <0> 0.3977 7 H3 -2.0240 1.3733 0.0191 H 1 <0> 0.4162 8 H4 -1.2038 2.8395 0.0232 H 1 <0> 0.3977 @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 @MOLECULE ZINC04899446 45 45 0 0 0 SMALL USER_CHARGES N-[1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide @ATOM 1 C1 3.5078 -2.1630 0.2523 C.3 1 <0> -0.1560 2 C2 3.4597 -1.0649 1.3166 C.3 1 <0> -0.1129 3 C3 3.2782 -1.6998 2.6967 C.3 1 <0> -0.1463 4 C4 4.7667 -0.2701 1.2887 C.3 1 <0> -0.1208 5 C5 4.8653 0.5034 -0.0277 C.3 1 <0> 0.1206 6 H1 4.7229 -0.1818 -0.8633 H 1 <0> 0.1298 7 C6 3.8005 1.5692 -0.0650 C.2 1 <0> 0.5158 8 O1 4.1135 2.7405 -0.0323 O.2 1 <0> -0.5329 9 N1 2.5005 1.2208 -0.1347 N.am 1 <0> -0.7089 10 C7 1.4618 2.2528 -0.0845 C.3 1 <0> 0.0921 11 C8 0.1047 1.6047 -0.1802 C.2 1 <0> 0.5126 12 O2 0.0140 0.3994 -0.2805 O.2 1 <0> -0.5378 13 N2 -1.0080 2.3649 -0.1600 N.am 1 <0> -0.8438 14 N3 6.1862 1.1290 -0.1288 N.am 1 <0> -0.6838 15 C9 7.2111 0.4531 -0.6847 C.2 1 <0> 0.5099 16 O3 7.0201 -0.6360 -1.1829 O.2 1 <0> -0.5209 17 C10 8.5946 1.0507 -0.6873 C.3 1 <0> 0.0051 18 H2 8.7894 1.5385 0.2678 H 1 <0> 0.1662 19 C11 8.7236 2.0709 -1.8379 C.3 1 <0> -0.1323 20 C12 10.1683 1.8365 -2.3524 C.3 1 <0> -0.1410 21 C13 10.3180 0.3047 -2.1777 C.3 1 <0> -0.0073 22 H3 2.5475 -2.6775 0.2175 H 1 <0> 0.0674 23 H4 3.7168 -1.7175 -0.7202 H 1 <0> 0.0530 24 H5 4.2933 -2.8764 0.5016 H 1 <0> 0.0612 25 H6 2.6235 -0.3964 1.1114 H 1 <0> 0.0840 26 H7 3.2440 -0.9175 3.4549 H 1 <0> 0.0568 27 H8 2.3471 -2.2661 2.7166 H 1 <0> 0.0647 28 H9 4.1144 -2.3683 2.9019 H 1 <0> 0.0575 29 H10 5.6104 -0.9552 1.3716 H 1 <0> 0.0834 30 H11 4.7840 0.4303 2.1238 H 1 <0> 0.0786 31 H12 2.2525 0.2868 -0.2181 H 1 <0> 0.4195 32 H13 1.5946 2.9427 -0.9178 H 1 <0> 0.1076 33 H14 1.5379 2.7994 0.8555 H 1 <0> 0.1078 34 H15 -1.8814 1.9480 -0.2256 H 1 <0> 0.4119 35 H16 -0.9355 3.3288 -0.0798 H 1 <0> 0.4076 36 H17 6.3231 2.0296 0.2044 H 1 <0> 0.4208 37 H18 7.9964 1.8613 -2.6222 H 1 <0> 0.1045 38 H19 8.6076 3.0887 -1.4653 H 1 <0> 0.1251 39 H20 10.8930 2.3722 -1.7392 H 1 <0> 0.1046 40 H21 10.2610 2.1208 -3.4006 H 1 <0> 0.1224 41 H22 11.3700 0.0342 -2.0863 H 1 <0> 0.1435 42 H23 9.8633 -0.2210 -3.0173 H 1 <0> 0.1361 43 N4 9.5954 0.0003 -0.9286 N.4 1 <0> -0.5063 44 H24 9.1263 -0.9090 -1.0149 H 1 <0> 0.4409 45 H25 10.2588 -0.0298 -0.1455 H 1 <0> 0.4400 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 25 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 14 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 31 1 21 10 11 1 22 10 32 1 23 10 33 1 24 11 12 2 25 11 13 am 26 13 34 1 27 13 35 1 28 14 15 am 29 14 36 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 19 1 34 17 43 1 35 19 20 1 36 19 37 1 37 19 38 1 38 20 21 1 39 20 39 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 44 43 44 1 45 43 45 1 @MOLECULE ZINC49771968 93 93 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9506 1.1909 0.2825 C.3 1 <0> -0.1671 2 C2 0.8507 -0.3124 0.2519 C.2 1 <0> 0.5380 3 O1 0.8074 -0.9385 1.2897 O.2 1 <0> -0.5269 4 N1 0.8096 -0.9612 -0.9287 N.am 1 <0> -0.4776 5 C3 0.7125 -2.4227 -0.9585 C.3 1 <0> 0.1041 6 C4 -0.7127 -2.8466 -0.5979 C.3 1 <0> -0.1356 7 C5 -0.8140 -4.3729 -0.6290 C.3 1 <0> -0.1160 8 C6 -2.2392 -4.7968 -0.2684 C.3 1 <0> 0.1261 9 H1 -2.5174 -4.3633 0.6922 H 1 <0> 0.1154 10 C7 -2.3133 -6.2997 -0.1848 C.2 1 <0> 0.5148 11 O2 -2.7011 -6.9541 -1.1294 O.2 1 <0> -0.4974 12 N2 -1.9333 -6.9104 0.9796 N.am 1 <0> -0.7176 13 C8 -2.0404 -8.3893 0.9697 C.3 1 <0> 0.1337 14 H2 -1.2917 -8.8151 1.6376 H 1 <0> 0.1118 15 C9 -3.4186 -8.7725 1.4439 C.2 1 <0> 0.5072 16 O3 -4.0600 -8.0189 2.1450 O.2 1 <0> -0.5131 17 N3 -3.9332 -9.9782 1.0728 N.am 1 <0> -0.7112 18 C10 -5.2883 -10.2924 1.5708 C.3 1 <0> 0.1268 19 H3 -5.4554 -9.7843 2.5206 H 1 <0> 0.1179 20 C11 -6.2995 -9.8177 0.5593 C.2 1 <0> 0.5092 21 O4 -5.9862 -9.6572 -0.6013 O.2 1 <0> -0.5088 22 N4 -7.5792 -9.5719 0.9780 N.am 1 <0> -0.7213 23 C12 -8.5030 -9.1084 -0.0852 C.3 1 <0> 0.0926 24 C13 -8.4345 -7.6046 -0.1567 C.2 1 <0> 0.5000 25 O5 -8.0993 -6.9570 0.8124 O.2 1 <0> -0.5146 26 N5 -8.7552 -6.9837 -1.3262 N.am 1 <0> -0.7190 27 C14 -8.6668 -5.5088 -1.3295 C.3 1 <0> 0.0916 28 C15 -7.2904 -5.1058 -1.7924 C.2 1 <0> 0.5008 29 O6 -6.6241 -5.8525 -2.4775 O.2 1 <0> -0.5121 30 N6 -6.8080 -3.8795 -1.4228 N.am 1 <0> -0.7220 31 C16 -5.4469 -3.5702 -1.9233 C.3 1 <0> 0.0925 32 C17 -4.4428 -4.0491 -0.9066 C.2 1 <0> 0.5007 33 O7 -4.7598 -4.1815 0.2565 O.2 1 <0> -0.5138 34 N7 -3.1742 -4.3287 -1.3123 N.am 1 <0> -0.7123 35 C18 -5.4251 -11.8036 1.7667 C.3 1 <0> -0.1160 36 C19 -4.4725 -12.2629 2.8723 C.3 1 <0> -0.1366 37 C20 -4.6093 -13.7741 3.0681 C.3 1 <0> 0.1402 38 N8 -3.6971 -14.2139 4.1268 N.am 1 <0> -0.4722 39 C21 -3.9899 -13.9591 5.4175 C.2 1 <0> 0.4967 40 O8 -5.0086 -13.3659 5.7025 O.2 1 <0> -0.5234 41 C22 -3.0516 -14.4115 6.5065 C.3 1 <0> -0.1831 42 O9 -2.5077 -14.9065 3.7940 O.3 1 <0> -0.3300 43 C23 -1.8177 -8.9112 -0.4512 C.3 1 <0> -0.1450 44 C24 -0.5104 -8.3411 -1.0050 C.3 1 <0> -0.1208 45 C25 -0.2877 -8.8631 -2.4258 C.3 1 <0> 0.1431 46 N9 0.9641 -8.3172 -2.9560 N.am 1 <0> -0.4682 47 C26 2.1460 -8.8030 -2.5276 C.2 1 <0> 0.4953 48 O10 2.1741 -9.7556 -1.7775 O.2 1 <0> -0.5256 49 C27 3.4327 -8.1624 -2.9805 C.3 1 <0> -0.1788 50 O11 0.9324 -7.2792 -3.9186 O.3 1 <0> -0.3300 51 O12 0.8602 -0.2302 -2.1404 O.3 1 <0> -0.3285 52 H4 2.0000 1.4853 0.2916 H 1 <0> 0.0947 53 H5 0.4646 1.6054 -0.6008 H 1 <0> 0.0868 54 H6 0.4592 1.5695 1.1788 H 1 <0> 0.0925 55 H7 0.9569 -2.7827 -1.9579 H 1 <0> 0.0882 56 H8 1.4113 -2.8479 -0.2381 H 1 <0> 0.0909 57 H9 -0.9570 -2.4865 0.4014 H 1 <0> 0.0805 58 H10 -1.4115 -2.4213 -1.3183 H 1 <0> 0.0718 59 H11 -0.5697 -4.7330 -1.6284 H 1 <0> 0.0803 60 H12 -0.1152 -4.7982 0.0914 H 1 <0> 0.0856 61 H13 -1.6180 -6.4143 1.7512 H 1 <0> 0.4154 62 H14 -3.4377 -10.5958 0.5126 H 1 <0> 0.4115 63 H15 -7.8600 -9.6920 1.8987 H 1 <0> 0.4165 64 H16 -8.2028 -9.5345 -1.0425 H 1 <0> 0.1130 65 H17 -9.5206 -9.4176 0.1534 H 1 <0> 0.1143 66 H18 -9.0261 -7.4821 -2.1130 H 1 <0> 0.4140 67 H19 -9.4149 -5.0995 -2.0084 H 1 <0> 0.1133 68 H20 -8.8389 -5.1302 -0.3220 H 1 <0> 0.1129 69 H21 -7.3171 -3.2606 -0.8762 H 1 <0> 0.4163 70 H22 -5.2804 -4.0815 -2.8714 H 1 <0> 0.1126 71 H23 -5.3434 -2.4939 -2.0613 H 1 <0> 0.1116 72 H24 -2.9001 -4.2279 -2.2373 H 1 <0> 0.4103 73 H25 -6.4507 -12.0421 2.0485 H 1 <0> 0.0885 74 H26 -5.1757 -12.3145 0.8367 H 1 <0> 0.0806 75 H27 -3.4469 -12.0244 2.5905 H 1 <0> 0.0733 76 H28 -4.7219 -11.7519 3.8022 H 1 <0> 0.0786 77 H29 -5.6348 -14.0126 3.3500 H 1 <0> 0.0921 78 H30 -4.3598 -14.2850 2.1382 H 1 <0> 0.0933 79 H31 -2.3222 -13.6267 6.7068 H 1 <0> 0.1014 80 H32 -3.6201 -14.6191 7.4130 H 1 <0> 0.1038 81 H33 -2.5337 -15.3160 6.1873 H 1 <0> 0.0807 82 H34 -1.9706 -15.1556 4.5586 H 1 <0> 0.3883 83 H35 -1.7610 -9.9996 -0.4338 H 1 <0> 0.0630 84 H36 -2.6473 -8.6008 -1.0865 H 1 <0> 0.1402 85 H37 -0.5672 -7.2528 -1.0224 H 1 <0> 0.0687 86 H38 0.3192 -8.6515 -0.3697 H 1 <0> 0.0624 87 H39 -0.2309 -9.9514 -2.4084 H 1 <0> 0.0881 88 H40 -1.1173 -8.5527 -3.0611 H 1 <0> 0.0950 89 H41 3.2136 -7.3852 -3.7127 H 1 <0> 0.0729 90 H42 3.9404 -7.7210 -2.1229 H 1 <0> 0.1032 91 H43 4.0748 -8.9178 -3.4336 H 1 <0> 0.1024 92 H44 1.8017 -7.0405 -4.2686 H 1 <0> 0.3840 93 H45 0.8249 -0.7814 -2.9341 H 1 <0> 0.3919 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 55 1 11 5 56 1 12 6 7 1 13 6 57 1 14 6 58 1 15 7 8 1 16 7 59 1 17 7 60 1 18 8 9 1 19 8 34 1 20 8 10 1 21 10 11 2 22 10 12 am 23 12 13 1 24 12 61 1 25 13 14 1 26 13 15 1 27 13 43 1 28 15 16 2 29 15 17 am 30 17 18 1 31 17 62 1 32 18 19 1 33 18 20 1 34 18 35 1 35 20 21 2 36 20 22 am 37 22 23 1 38 22 63 1 39 23 24 1 40 23 64 1 41 23 65 1 42 24 25 2 43 24 26 am 44 26 27 1 45 26 66 1 46 27 28 1 47 27 67 1 48 27 68 1 49 28 29 2 50 28 30 am 51 30 31 1 52 30 69 1 53 31 32 1 54 31 70 1 55 31 71 1 56 32 33 2 57 32 34 am 58 34 72 1 59 35 36 1 60 35 73 1 61 35 74 1 62 36 37 1 63 36 75 1 64 36 76 1 65 37 38 1 66 37 77 1 67 37 78 1 68 38 39 am 69 38 42 1 70 39 40 2 71 39 41 1 72 41 79 1 73 41 80 1 74 41 81 1 75 42 82 1 76 43 44 1 77 43 83 1 78 43 84 1 79 44 45 1 80 44 85 1 81 44 86 1 82 45 46 1 83 45 87 1 84 45 88 1 85 46 47 am 86 46 50 1 87 47 48 2 88 47 49 1 89 49 89 1 90 49 90 1 91 49 91 1 92 50 92 1 93 51 93 1 @MOLECULE ZINC49771969 93 93 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1851 1.9952 -1.2234 C.3 1 <0> -0.1665 2 C2 -1.0571 0.4944 -1.1766 C.2 1 <0> 0.5345 3 O1 -1.0218 -0.0781 -0.1080 O.2 1 <0> -0.5214 4 N1 -0.9820 -0.2116 -2.3222 N.am 1 <0> -0.4765 5 C3 -0.8577 -1.6706 -2.2766 C.3 1 <0> 0.1073 6 C4 -2.2082 -2.2863 -1.9053 C.3 1 <0> -0.1227 7 C5 -2.0783 -3.8100 -1.8578 C.3 1 <0> -0.1448 8 C6 -3.4289 -4.4257 -1.4865 C.3 1 <0> 0.1331 9 H1 -4.1439 -4.2498 -2.2902 H 1 <0> 0.1061 10 C7 -3.2660 -5.9082 -1.2708 C.2 1 <0> 0.5119 11 O2 -3.8910 -6.4801 -0.4029 O.2 1 <0> -0.4971 12 N2 -2.3982 -6.5957 -2.0754 N.am 1 <0> -0.7169 13 C8 -2.3030 -8.0477 -1.7897 C.3 1 <0> 0.1330 14 H2 -2.0532 -8.5852 -2.7045 H 1 <0> 0.1105 15 C9 -1.2204 -8.2636 -0.7639 C.2 1 <0> 0.5083 16 O3 -0.3272 -7.4539 -0.6318 O.2 1 <0> -0.5137 17 N3 -1.2606 -9.3819 0.0134 N.am 1 <0> -0.7113 18 C10 -0.1704 -9.5330 0.9991 C.3 1 <0> 0.1273 19 H3 0.7265 -9.0349 0.6311 H 1 <0> 0.1177 20 C11 -0.6005 -8.9034 2.2991 C.2 1 <0> 0.5089 21 O4 -1.7764 -8.7516 2.5544 O.2 1 <0> -0.5083 22 N4 0.3639 -8.5070 3.1855 N.am 1 <0> -0.7210 23 C12 -0.1526 -7.8982 4.4350 C.3 1 <0> 0.0924 24 C13 -0.3021 -6.4144 4.2183 C.2 1 <0> 0.5002 25 O5 0.3690 -5.8433 3.3850 O.2 1 <0> -0.5146 26 N5 -1.2029 -5.7242 4.9724 N.am 1 <0> -0.7187 27 C14 -1.3008 -4.2735 4.7098 C.3 1 <0> 0.0915 28 C15 -2.3732 -4.0381 3.6775 C.2 1 <0> 0.5007 29 O6 -3.2648 -4.8442 3.5160 O.2 1 <0> -0.5150 30 N6 -2.3199 -2.8951 2.9266 N.am 1 <0> -0.7172 31 C16 -3.4148 -2.7495 1.9373 C.3 1 <0> 0.0921 32 C17 -2.9767 -3.3825 0.6417 C.2 1 <0> 0.5083 33 O7 -1.7979 -3.5060 0.3847 O.2 1 <0> -0.4956 34 N7 -3.9265 -3.8120 -0.2380 N.am 1 <0> -0.7185 35 C18 0.1212 -11.0190 1.2175 C.3 1 <0> -0.1164 36 C19 0.6612 -11.6284 -0.0778 C.3 1 <0> -0.1362 37 C20 0.9528 -13.1144 0.1405 C.3 1 <0> 0.1399 38 N8 1.4700 -13.6980 -1.0997 N.am 1 <0> -0.4720 39 C21 2.7357 -13.4445 -1.4872 C.2 1 <0> 0.4967 40 O8 3.4466 -12.7334 -0.8091 O.2 1 <0> -0.5235 41 C22 3.2676 -14.0448 -2.7630 C.3 1 <0> -0.1831 42 O9 0.6400 -14.5283 -1.8914 O.3 1 <0> -0.3299 43 C23 -3.6406 -8.5532 -1.2456 C.3 1 <0> -0.1449 44 C24 -4.7666 -8.1401 -2.1955 C.3 1 <0> -0.1197 45 C25 -6.1042 -8.6457 -1.6514 C.3 1 <0> 0.1427 46 N9 -7.1824 -8.2501 -2.5610 N.am 1 <0> -0.4686 47 C26 -7.3463 -8.8956 -3.7327 C.2 1 <0> 0.4955 48 O10 -6.6647 -9.8647 -3.9917 O.2 1 <0> -0.5270 49 C27 -8.3764 -8.4130 -4.7211 C.3 1 <0> -0.1792 50 O11 -8.0522 -7.1897 -2.2091 O.3 1 <0> -0.3291 51 O12 -1.0233 0.4568 -3.5698 O.3 1 <0> -0.3323 52 H4 -0.1921 2.4447 -1.2217 H 1 <0> 0.0932 53 H5 -1.7142 2.2866 -2.1308 H 1 <0> 0.0850 54 H6 -1.7415 2.3398 -0.3518 H 1 <0> 0.0906 55 H7 -0.5466 -2.0395 -3.2540 H 1 <0> 0.0825 56 H8 -0.1140 -1.9488 -1.5298 H 1 <0> 0.0946 57 H9 -2.5193 -1.9175 -0.9280 H 1 <0> 0.0789 58 H10 -2.9519 -2.0082 -2.6522 H 1 <0> 0.0549 59 H11 -1.7673 -4.1788 -2.8352 H 1 <0> 0.0590 60 H12 -1.3347 -4.0881 -1.1110 H 1 <0> 0.1388 61 H13 -1.8856 -6.1666 -2.7782 H 1 <0> 0.4137 62 H14 -1.9654 -10.0422 -0.0757 H 1 <0> 0.4114 63 H15 1.3117 -8.6160 3.0101 H 1 <0> 0.4162 64 H16 -1.1221 -8.3320 4.6802 H 1 <0> 0.1127 65 H17 0.5495 -8.0805 5.2486 H 1 <0> 0.1137 66 H18 -1.7498 -6.1610 5.6440 H 1 <0> 0.4135 67 H19 -1.5599 -3.7521 5.6313 H 1 <0> 0.1122 68 H20 -0.3459 -3.9048 4.3352 H 1 <0> 0.1128 69 H21 -1.6200 -2.2320 3.0329 H 1 <0> 0.4177 70 H22 -4.3100 -3.2509 2.3055 H 1 <0> 0.1093 71 H23 -3.6242 -1.6921 1.7758 H 1 <0> 0.1095 72 H24 -4.8746 -3.7232 -0.0536 H 1 <0> 0.4122 73 H25 0.8625 -11.1313 2.0086 H 1 <0> 0.0885 74 H26 -0.7972 -11.5311 1.5047 H 1 <0> 0.0806 75 H27 -0.0801 -11.5161 -0.8689 H 1 <0> 0.0732 76 H28 1.5796 -11.1163 -0.3650 H 1 <0> 0.0785 77 H29 1.6942 -13.2268 0.9317 H 1 <0> 0.0922 78 H30 0.0345 -13.6265 0.4278 H 1 <0> 0.0934 79 H31 3.0711 -13.3665 -3.5933 H 1 <0> 0.1012 80 H32 4.3420 -14.2032 -2.6697 H 1 <0> 0.1037 81 H33 2.7746 -14.9990 -2.9489 H 1 <0> 0.0808 82 H34 1.0684 -14.8661 -2.6897 H 1 <0> 0.3882 83 H35 -3.6130 -9.6399 -1.1657 H 1 <0> 0.0627 84 H36 -3.8191 -8.1210 -0.2610 H 1 <0> 0.1404 85 H37 -4.7942 -7.0534 -2.2754 H 1 <0> 0.0662 86 H38 -4.5882 -8.5724 -3.1801 H 1 <0> 0.0621 87 H39 -6.0766 -9.7324 -1.5715 H 1 <0> 0.0891 88 H40 -6.2826 -8.2134 -0.6668 H 1 <0> 0.0954 89 H41 -8.8189 -7.4844 -4.3605 H 1 <0> 0.0734 90 H42 -7.9003 -8.2380 -5.6859 H 1 <0> 0.1030 91 H43 -9.1552 -9.1676 -4.8319 H 1 <0> 0.1030 92 H44 -8.6835 -6.9524 -2.9021 H 1 <0> 0.3843 93 H45 -0.9631 -0.1327 -4.3340 H 1 <0> 0.3912 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 55 1 11 5 56 1 12 6 7 1 13 6 57 1 14 6 58 1 15 7 8 1 16 7 59 1 17 7 60 1 18 8 9 1 19 8 34 1 20 8 10 1 21 10 11 2 22 10 12 am 23 12 13 1 24 12 61 1 25 13 14 1 26 13 15 1 27 13 43 1 28 15 16 2 29 15 17 am 30 17 18 1 31 17 62 1 32 18 19 1 33 18 20 1 34 18 35 1 35 20 21 2 36 20 22 am 37 22 23 1 38 22 63 1 39 23 24 1 40 23 64 1 41 23 65 1 42 24 25 2 43 24 26 am 44 26 27 1 45 26 66 1 46 27 28 1 47 27 67 1 48 27 68 1 49 28 29 2 50 28 30 am 51 30 31 1 52 30 69 1 53 31 32 1 54 31 70 1 55 31 71 1 56 32 33 2 57 32 34 am 58 34 72 1 59 35 36 1 60 35 73 1 61 35 74 1 62 36 37 1 63 36 75 1 64 36 76 1 65 37 38 1 66 37 77 1 67 37 78 1 68 38 39 am 69 38 42 1 70 39 40 2 71 39 41 1 72 41 79 1 73 41 80 1 74 41 81 1 75 42 82 1 76 43 44 1 77 43 83 1 78 43 84 1 79 44 45 1 80 44 85 1 81 44 86 1 82 45 46 1 83 45 87 1 84 45 88 1 85 46 47 am 86 46 50 1 87 47 48 2 88 47 49 1 89 49 89 1 90 49 90 1 91 49 91 1 92 50 92 1 93 51 93 1 @MOLECULE ZINC13351021 18 17 0 0 0 SMALL USER_CHARGES (2S,3R)-2-amino-3,4-dihydroxy-butanoic acid @ATOM 1 C1 -2.9808 3.1465 1.4539 C.3 1 <0> 0.0345 2 C2 -1.6456 2.3996 1.4435 C.3 1 <0> 0.1124 3 H1 -1.7097 1.5316 2.0997 H 1 <0> 0.1185 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0546 5 H2 -1.2654 2.8077 -0.6373 H 1 <0> 0.1408 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4596 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6159 8 O2 -0.6096 3.2695 1.9041 O.3 1 <0> -0.5080 9 O3 -3.3328 3.4742 2.7995 O.3 1 <0> -0.5513 10 H3 -2.8897 4.0618 0.8690 H 1 <0> 0.0624 11 H4 -3.7547 2.5134 1.0198 H 1 <0> 0.0426 12 H5 -2.4739 0.2325 0.1376 H 1 <0> 0.4378 13 H6 -3.2751 1.5340 -0.5183 H 1 <0> 0.4179 14 H7 -0.4958 4.0649 1.3662 H 1 <0> 0.3827 15 H8 -4.1705 3.9502 2.8822 H 1 <0> 0.3873 16 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6857 17 N1 -2.3853 1.0396 -0.4775 N.4 1 <0> -0.6217 18 H9 -2.1380 0.7168 -1.4203 H 1 <0> 0.4406 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 2 12 6 16 1 13 8 14 1 14 9 15 1 15 12 17 1 16 13 17 1 17 17 18 1 @MOLECULE ZINC05450946 38 39 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-4-methylsulfanyl-butanoic acid @ATOM 1 C1 -0.8924 1.6852 -4.0855 C.3 1 <0> -0.1211 2 S1 0.0964 1.0076 -2.7240 S.3 1 <0> -0.2730 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0741 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0922 5 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1094 6 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0886 7 C5 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4597 8 O1 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6255 9 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.7067 10 C6 -1.5740 3.7373 2.0189 C.2 1 <0> 0.5143 11 O2 -2.4799 3.1552 2.5768 O.2 1 <0> -0.5336 12 C7 -1.4874 5.2402 2.0896 C.3 1 <0> -0.0651 13 C8 -2.6369 5.7717 2.9064 C.2 1 <0> -0.1395 14 C9 -3.8101 6.2228 2.4351 C.2 1 <0> 0.0532 15 N2 -4.6075 6.6218 3.4730 N.pl3 1 <0> -0.5971 16 H2 -5.5036 6.9817 3.3809 H 1 <0> 0.4125 17 C10 -3.9469 6.4404 4.6674 C.ar 1 <0> 0.0951 18 C11 -2.6835 5.8999 4.3650 C.ar 1 <0> -0.0890 19 C12 -1.7862 5.6084 5.3937 C.ar 1 <0> -0.0585 20 C13 -2.1402 5.8500 6.6914 C.ar 1 <0> -0.1504 21 C14 -3.3850 6.3834 6.9950 C.ar 1 <0> -0.1004 22 C15 -4.2860 6.6784 5.9951 C.ar 1 <0> -0.1380 23 H3 -0.9043 2.7732 -4.0195 H 1 <0> 0.0726 24 H4 -0.4551 1.3837 -5.0373 H 1 <0> 0.0975 25 H5 -1.9121 1.3060 -4.0178 H 1 <0> 0.0732 26 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0795 27 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0783 28 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0959 29 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0713 30 H10 0.0799 3.5058 0.8893 H 1 <0> 0.3909 31 H11 -0.5458 5.5283 2.5569 H 1 <0> 0.0985 32 H12 -1.5350 5.6546 1.0826 H 1 <0> 0.0929 33 H13 -4.0846 6.2630 1.3914 H 1 <0> 0.1662 34 H14 -0.8157 5.1934 5.1650 H 1 <0> 0.1233 35 H15 -1.4458 5.6238 7.4871 H 1 <0> 0.1207 36 H16 -3.6502 6.5689 8.0254 H 1 <0> 0.1212 37 H17 -5.2525 7.0926 6.2416 H 1 <0> 0.1151 38 O3 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7658 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 1 7 3 26 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 38 1 17 9 10 am 18 9 30 1 19 10 11 2 20 10 12 1 21 12 13 1 22 12 31 1 23 12 32 1 24 13 18 1 25 13 14 2 26 14 15 1 27 14 33 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 19 20 ar 34 19 34 1 35 20 21 ar 36 20 35 1 37 21 22 ar 38 21 36 1 39 22 37 1 @MOLECULE ZINC49771970 93 93 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1255 1.2516 0.2864 C.3 1 <0> -0.1667 2 C2 -0.9074 -0.2380 0.2199 C.2 1 <0> 0.5371 3 O1 -0.8492 -0.8886 1.2418 O.2 1 <0> -0.5249 4 N1 -0.7770 -0.8473 -0.9752 N.am 1 <0> -0.4776 5 C3 -0.5650 -2.2955 -1.0398 C.3 1 <0> 0.1034 6 C4 -1.8798 -3.0174 -0.7382 C.3 1 <0> -0.1352 7 C5 -1.6584 -4.5297 -0.8057 C.3 1 <0> -0.1160 8 C6 -2.9732 -5.2516 -0.5040 C.3 1 <0> 0.1287 9 H1 -3.3641 -4.9131 0.4555 H 1 <0> 0.1171 10 C7 -2.7334 -6.7387 -0.4555 C.2 1 <0> 0.5101 11 O2 -2.9477 -7.4325 -1.4268 O.2 1 <0> -0.5115 12 N2 -2.2684 -7.2895 0.7079 N.am 1 <0> -0.7139 13 C8 -2.0631 -8.7573 0.6624 C.3 1 <0> 0.1295 14 H2 -1.8039 -9.0595 -0.3523 H 1 <0> 0.1168 15 C9 -3.3438 -9.4328 1.0801 C.2 1 <0> 0.5084 16 O3 -4.1492 -8.8497 1.7747 O.2 1 <0> -0.5101 17 N3 -3.5835 -10.7083 0.6654 N.am 1 <0> -0.7129 18 C10 -4.8568 -11.3122 1.1092 C.3 1 <0> 0.1280 19 H3 -5.1545 -10.8773 2.0634 H 1 <0> 0.1185 20 C11 -5.9148 -11.0304 0.0737 C.2 1 <0> 0.5079 21 O4 -5.6080 -10.7752 -1.0716 O.2 1 <0> -0.5087 22 N4 -7.2293 -11.0689 0.4530 N.am 1 <0> -0.7212 23 C12 -8.1980 -10.7783 -0.6314 C.3 1 <0> 0.0925 24 C13 -8.4438 -9.2919 -0.6679 C.2 1 <0> 0.4997 25 O5 -8.2803 -8.6163 0.3260 O.2 1 <0> -0.5145 26 N5 -8.8528 -8.7185 -1.8342 N.am 1 <0> -0.7191 27 C14 -9.0752 -7.2582 -1.8026 C.3 1 <0> 0.0919 28 C15 -7.8007 -6.5640 -2.2086 C.2 1 <0> 0.5002 29 O6 -6.9733 -7.1353 -2.8868 O.2 1 <0> -0.5124 30 N6 -7.5968 -5.2751 -1.7961 N.am 1 <0> -0.7217 31 C16 -6.3166 -4.6746 -2.2423 C.3 1 <0> 0.0925 32 C17 -5.2648 -4.9622 -1.2020 C.2 1 <0> 0.5002 33 O7 -5.5811 -5.1906 -0.0536 O.2 1 <0> -0.5137 34 N7 -3.9544 -4.9594 -1.5694 N.am 1 <0> -0.7134 35 C18 -4.6799 -12.8237 1.2676 C.3 1 <0> -0.1160 36 C19 -3.6851 -13.1053 2.3954 C.3 1 <0> -0.1360 37 C20 -3.5081 -14.6168 2.5537 C.3 1 <0> 0.1400 38 N8 -2.5556 -14.8865 3.6336 N.am 1 <0> -0.4721 39 C21 -2.9331 -14.7352 4.9186 C.2 1 <0> 0.4966 40 O8 -4.0614 -14.3757 5.1808 O.2 1 <0> -0.5227 41 C22 -1.9533 -15.0126 6.0294 C.3 1 <0> -0.1831 42 O9 -1.2384 -15.3061 3.3274 O.3 1 <0> -0.3304 43 C23 -0.9351 -9.1485 1.6191 C.3 1 <0> -0.1164 44 C24 0.3818 -8.5422 1.1300 C.3 1 <0> -0.1362 45 C25 1.5098 -8.9334 2.0868 C.3 1 <0> 0.1411 46 N9 2.7707 -8.3528 1.6185 N.am 1 <0> -0.4718 47 C26 3.0078 -7.0361 1.7811 C.2 1 <0> 0.4962 48 O10 2.1425 -6.3152 2.2312 O.2 1 <0> -0.5204 49 C27 4.3480 -6.4595 1.4037 C.3 1 <0> -0.1791 50 O11 3.7403 -9.1751 0.9950 O.3 1 <0> -0.3309 51 O12 -0.8450 -0.0878 -2.1683 O.3 1 <0> -0.3292 52 H4 -0.1616 1.7580 0.3383 H 1 <0> 0.0944 53 H5 -1.6612 1.5805 -0.6040 H 1 <0> 0.0864 54 H6 -1.7113 1.4938 1.1731 H 1 <0> 0.0923 55 H7 -0.2214 -2.5682 -2.0377 H 1 <0> 0.0877 56 H8 0.1859 -2.5859 -0.3050 H 1 <0> 0.0927 57 H9 -2.2234 -2.7446 0.2597 H 1 <0> 0.0813 58 H10 -2.6307 -2.7269 -1.4730 H 1 <0> 0.0712 59 H11 -1.3148 -4.8025 -1.8035 H 1 <0> 0.0780 60 H12 -0.9076 -4.8202 -0.0709 H 1 <0> 0.0893 61 H13 -2.0868 -6.7607 1.5006 H 1 <0> 0.4155 62 H14 -2.9534 -11.1929 0.1095 H 1 <0> 0.4108 63 H15 -7.5057 -11.2709 1.3606 H 1 <0> 0.4166 64 H16 -7.7872 -11.1051 -1.5866 H 1 <0> 0.1128 65 H17 -9.1348 -11.2996 -0.4349 H 1 <0> 0.1147 66 H18 -8.9901 -9.2400 -2.6405 H 1 <0> 0.4140 67 H19 -9.8721 -6.9949 -2.4981 H 1 <0> 0.1136 68 H20 -9.3523 -6.9526 -0.7937 H 1 <0> 0.1132 69 H21 -8.2401 -4.7917 -1.2542 H 1 <0> 0.4165 70 H22 -6.0189 -5.1129 -3.1948 H 1 <0> 0.1124 71 H23 -6.4366 -3.5969 -2.3534 H 1 <0> 0.1123 72 H24 -3.6804 -4.7775 -2.4819 H 1 <0> 0.4101 73 H25 -5.6406 -13.2787 1.5084 H 1 <0> 0.0887 74 H26 -4.3017 -13.2448 0.3360 H 1 <0> 0.0806 75 H27 -2.7244 -12.6503 2.1545 H 1 <0> 0.0732 76 H28 -4.0632 -12.6842 3.3269 H 1 <0> 0.0789 77 H29 -4.4689 -15.0718 2.7946 H 1 <0> 0.0921 78 H30 -3.1300 -15.0379 1.6221 H 1 <0> 0.0932 79 H31 -1.4106 -14.0989 6.2718 H 1 <0> 0.1014 80 H32 -2.4923 -15.3598 6.9110 H 1 <0> 0.1038 81 H33 -1.2484 -15.7797 5.7090 H 1 <0> 0.0806 82 H34 -0.6837 -15.4593 4.1046 H 1 <0> 0.3881 83 H35 -1.1591 -8.7733 2.6177 H 1 <0> 0.0815 84 H36 -0.8456 -10.2344 1.6506 H 1 <0> 0.0859 85 H37 0.6058 -8.9174 0.1315 H 1 <0> 0.0722 86 H38 0.2923 -7.4563 1.0985 H 1 <0> 0.0820 87 H39 1.2858 -8.5582 3.0854 H 1 <0> 0.0906 88 H40 1.5993 -10.0192 2.1183 H 1 <0> 0.0926 89 H41 4.9573 -7.2327 0.9356 H 1 <0> 0.0735 90 H42 4.2053 -5.6361 0.7039 H 1 <0> 0.1032 91 H43 4.8508 -6.0928 2.2985 H 1 <0> 0.1044 92 H44 4.5695 -8.7208 0.7921 H 1 <0> 0.3874 93 H45 -0.7407 -0.6115 -2.9745 H 1 <0> 0.3917 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 55 1 11 5 56 1 12 6 7 1 13 6 57 1 14 6 58 1 15 7 8 1 16 7 59 1 17 7 60 1 18 8 9 1 19 8 34 1 20 8 10 1 21 10 11 2 22 10 12 am 23 12 13 1 24 12 61 1 25 13 14 1 26 13 15 1 27 13 43 1 28 15 16 2 29 15 17 am 30 17 18 1 31 17 62 1 32 18 19 1 33 18 20 1 34 18 35 1 35 20 21 2 36 20 22 am 37 22 23 1 38 22 63 1 39 23 24 1 40 23 64 1 41 23 65 1 42 24 25 2 43 24 26 am 44 26 27 1 45 26 66 1 46 27 28 1 47 27 67 1 48 27 68 1 49 28 29 2 50 28 30 am 51 30 31 1 52 30 69 1 53 31 32 1 54 31 70 1 55 31 71 1 56 32 33 2 57 32 34 am 58 34 72 1 59 35 36 1 60 35 73 1 61 35 74 1 62 36 37 1 63 36 75 1 64 36 76 1 65 37 38 1 66 37 77 1 67 37 78 1 68 38 39 am 69 38 42 1 70 39 40 2 71 39 41 1 72 41 79 1 73 41 80 1 74 41 81 1 75 42 82 1 76 43 44 1 77 43 83 1 78 43 84 1 79 44 45 1 80 44 85 1 81 44 86 1 82 45 46 1 83 45 87 1 84 45 88 1 85 46 47 am 86 46 50 1 87 47 48 2 88 47 49 1 89 49 89 1 90 49 90 1 91 49 91 1 92 50 92 1 93 51 93 1 @MOLECULE ZINC13351025 18 17 0 0 0 SMALL USER_CHARGES (2R,3R)-2-amino-3,4-dihydroxy-butanoic acid @ATOM 1 C1 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0350 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1017 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1491 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0508 5 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1511 6 C4 -0.7240 2.0118 1.2503 C.2 1 <0> 0.4659 7 O1 -1.8766 2.3692 1.1888 O.co2 1 <0> -0.6068 8 O2 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5209 9 O3 0.8406 -1.9204 -1.2084 O.3 1 <0> -0.5494 10 H3 0.1430 -0.2121 -2.1375 H 1 <0> 0.0400 11 H4 1.7103 -0.0491 -1.3098 H 1 <0> 0.0695 12 H5 -1.6803 1.6760 -1.1957 H 1 <0> 0.4330 13 H6 -0.7009 3.0197 -1.2310 H 1 <0> 0.4403 14 H7 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3605 15 H8 1.2861 -2.3032 -1.9765 H 1 <0> 0.3880 16 O4 -0.0719 2.0476 2.4230 O.co2 1 <0> -0.6967 17 N1 -0.7151 2.0017 -1.1978 N.4 1 <0> -0.6286 18 H9 -0.2389 1.6327 -2.0293 H 1 <0> 0.4194 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 2 12 6 16 1 13 8 14 1 14 9 15 1 15 12 17 1 16 13 17 1 17 17 18 1 @MOLECULE ZINC01591795 18 17 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-4-methylsulfanyl-butanoic acid @ATOM 1 C1 1.7314 2.2725 -0.0023 C.3 1 <0> -0.1197 2 S1 -0.0225 1.8097 0.0120 S.3 1 <0> -0.2811 3 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0690 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1170 5 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> 0.0685 6 H1 -0.8102 -2.4233 0.8386 H 1 <0> 0.0996 7 C5 -2.8198 -2.5857 0.1389 C.2 1 <0> 0.4392 8 O1 -3.3232 -3.2059 -0.7676 O.co2 1 <0> -0.6303 9 O2 -0.8485 -2.5255 -1.2245 O.3 1 <0> -0.5613 10 H2 2.2222 1.8636 0.8809 H 1 <0> 0.0733 11 H3 2.2053 1.8731 -0.8990 H 1 <0> 0.0731 12 H4 1.8206 3.3588 0.0027 H 1 <0> 0.0970 13 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0841 14 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0781 15 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0879 16 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0683 17 H9 -1.3343 -2.2424 -2.0112 H 1 <0> 0.3719 18 O3 -3.5139 -2.3618 1.2658 O.co2 1 <0> -0.7626 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 18 1 17 9 17 1 @MOLECULE ZINC01747073 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.2024 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0966 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0989 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0448 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1432 6 C4 0.7625 -2.0177 1.2333 C.2 1 <0> 0.4976 7 O1 1.4417 -2.6137 0.4147 O.co2 1 <0> -0.6398 8 O2 0.0999 -2.6409 2.0451 O.co2 1 <0> -0.6661 9 N1 0.0545 -0.0372 2.4502 N.4 1 <0> -0.6094 10 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5625 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0794 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0800 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0564 14 H6 0.0408 0.9717 2.4557 H 1 <0> 0.4106 15 H7 -0.8921 -0.3864 2.4573 H 1 <0> 0.4385 16 H8 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3927 17 H9 0.5425 -0.3714 3.2676 H 1 <0> 0.4312 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 14 1 14 9 15 1 15 9 17 1 16 10 16 1 @MOLECULE ZINC04429660 10 9 0 0 0 SMALL USER_CHARGES 2-sulfoacetic acid @ATOM 1 C1 -1.1096 2.0196 1.3266 C.3 1 <0> -0.7107 2 C2 -0.5092 1.6881 2.6685 C.2 1 <0> 0.4894 3 O1 0.5473 1.1050 2.7302 O.co2 1 <0> -0.6335 4 S1 -0.0172 1.4168 0.0098 S.o2 1 <0> 2.6817 5 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -1.0647 6 O3 1.1953 2.1578 0.0022 O.2 1 <0> -1.0647 7 H1 -1.2249 3.0998 1.2370 H 1 <0> 0.1043 8 H2 -2.0850 1.5414 1.2369 H 1 <0> 0.1043 9 O4 -1.1480 2.0406 3.7952 O.co2 1 <0> -0.7847 10 O5 -0.7164 1.8028 -1.2858 O.3 1 <0> -1.1214 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 9 1 7 4 5 2 8 4 6 2 9 4 10 1 @MOLECULE ZINC49771971 93 93 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1852 1.3154 1.1450 C.3 1 <0> -0.1664 2 C2 0.1310 -0.1423 0.7663 C.2 1 <0> 0.5344 3 O1 0.2278 -0.9954 1.6228 O.2 1 <0> -0.5219 4 N1 -0.0249 -0.4978 -0.5244 N.am 1 <0> -0.4761 5 C3 -0.0776 -1.9148 -0.8925 C.3 1 <0> 0.1072 6 C4 -1.4373 -2.4943 -0.4972 C.3 1 <0> -0.1226 7 C5 -1.4923 -3.9742 -0.8817 C.3 1 <0> -0.1446 8 C6 -2.8520 -4.5536 -0.4864 C.3 1 <0> 0.1350 9 H1 -3.6341 -4.0971 -1.0931 H 1 <0> 0.1091 10 C7 -2.8486 -6.0447 -0.7053 C.2 1 <0> 0.5070 11 O2 -3.4268 -6.7846 0.0622 O.2 1 <0> -0.5111 12 N2 -2.1796 -6.5461 -1.7889 N.am 1 <0> -0.7137 13 C8 -2.2303 -8.0220 -1.9226 C.3 1 <0> 0.1278 14 H2 -3.1633 -8.3960 -1.5010 H 1 <0> 0.1164 15 C9 -1.0637 -8.6108 -1.1721 C.2 1 <0> 0.5096 16 O3 -0.0675 -7.9504 -0.9663 O.2 1 <0> -0.5104 17 N3 -1.1451 -9.8963 -0.7278 N.am 1 <0> -0.7129 18 C10 0.0319 -10.4125 0.0008 C.3 1 <0> 0.1285 19 H3 0.9310 -9.9079 -0.3532 H 1 <0> 0.1184 20 C11 -0.1517 -10.1440 1.4723 C.2 1 <0> 0.5077 21 O4 -1.2587 -9.9724 1.9370 O.2 1 <0> -0.5083 22 N4 0.9572 -10.0984 2.2732 N.am 1 <0> -0.7210 23 C12 0.6796 -9.8283 3.7045 C.3 1 <0> 0.0923 24 C13 0.6894 -8.3369 3.9208 C.2 1 <0> 0.4999 25 O5 1.3178 -7.6115 3.1793 O.2 1 <0> -0.5145 26 N5 -0.0181 -7.8158 4.9621 N.am 1 <0> -0.7187 27 C14 0.0327 -6.3474 5.1178 C.3 1 <0> 0.0917 28 C15 -1.1223 -5.7389 4.3649 C.2 1 <0> 0.5001 29 O6 -2.1200 -6.3877 4.1317 O.2 1 <0> -0.5154 30 N6 -1.0215 -4.4385 3.9502 N.am 1 <0> -0.7170 31 C16 -2.2045 -3.9262 3.2175 C.3 1 <0> 0.0921 32 C17 -2.0128 -4.1998 1.7480 C.2 1 <0> 0.5079 33 O7 -0.8996 -4.3443 1.2889 O.2 1 <0> -0.4953 34 N7 -3.1105 -4.2800 0.9424 N.am 1 <0> -0.7198 35 C18 0.1620 -11.9184 -0.2363 C.3 1 <0> -0.1164 36 C19 0.4570 -12.1783 -1.7149 C.3 1 <0> -0.1356 37 C20 0.5870 -13.6842 -1.9521 C.3 1 <0> 0.1398 38 N8 0.8695 -13.9330 -3.3679 N.am 1 <0> -0.4720 39 C21 2.0988 -13.6877 -3.8630 C.2 1 <0> 0.4966 40 O8 2.9711 -13.2610 -3.1365 O.2 1 <0> -0.5227 41 C22 2.3893 -13.9436 -5.3194 C.3 1 <0> -0.1832 42 O9 -0.1490 -14.4312 -4.2161 O.3 1 <0> -0.3303 43 C23 -2.1432 -8.4075 -3.4007 C.3 1 <0> -0.1157 44 C24 -3.3828 -7.8936 -4.1357 C.3 1 <0> -0.1355 45 C25 -3.2957 -8.2791 -5.6137 C.3 1 <0> 0.1396 46 N9 -4.4827 -7.7870 -6.3175 N.am 1 <0> -0.4717 47 C26 -4.6006 -6.4754 -6.6042 C.2 1 <0> 0.4977 48 O10 -3.6835 -5.7180 -6.3673 O.2 1 <0> -0.5245 49 C27 -5.8721 -5.9499 -7.2193 C.3 1 <0> -0.1794 50 O11 -5.5059 -8.6894 -6.6965 O.3 1 <0> -0.3301 51 O12 -0.1379 0.4982 -1.5245 O.3 1 <0> -0.3326 52 H4 1.2187 1.6605 1.1147 H 1 <0> 0.0930 53 H5 -0.4124 1.8958 0.4421 H 1 <0> 0.0850 54 H6 -0.2115 1.4441 2.1521 H 1 <0> 0.0903 55 H7 0.0614 -2.0160 -1.9689 H 1 <0> 0.0832 56 H8 0.7129 -2.4552 -0.3718 H 1 <0> 0.0945 57 H9 -1.5763 -2.3932 0.5791 H 1 <0> 0.0784 58 H10 -2.2278 -1.9540 -1.0180 H 1 <0> 0.0556 59 H11 -1.3533 -4.0753 -1.9581 H 1 <0> 0.0607 60 H12 -0.7018 -4.5145 -0.3609 H 1 <0> 0.1383 61 H13 -1.7091 -5.9799 -2.4206 H 1 <0> 0.4140 62 H14 -1.9322 -10.4420 -0.8811 H 1 <0> 0.4107 63 H15 1.8549 -10.2328 1.9312 H 1 <0> 0.4163 64 H16 -0.2981 -10.2304 3.9702 H 1 <0> 0.1125 65 H17 1.4494 -10.2927 4.3208 H 1 <0> 0.1141 66 H18 -0.5270 -8.3775 5.5673 H 1 <0> 0.4135 67 H19 -0.0431 -6.0892 6.1741 H 1 <0> 0.1125 68 H20 0.9719 -5.9694 4.7138 H 1 <0> 0.1131 69 H21 -0.2373 -3.8942 4.1225 H 1 <0> 0.4179 70 H22 -3.1020 -4.4340 3.5705 H 1 <0> 0.1091 71 H23 -2.2996 -2.8527 3.3808 H 1 <0> 0.1102 72 H24 -4.0100 -4.1676 1.2876 H 1 <0> 0.4120 73 H25 0.9763 -12.3129 0.3714 H 1 <0> 0.0887 74 H26 -0.7698 -12.4116 0.0404 H 1 <0> 0.0806 75 H27 -0.3573 -11.7837 -2.3227 H 1 <0> 0.0730 76 H28 1.3888 -11.6851 -1.9917 H 1 <0> 0.0788 77 H29 1.4013 -14.0787 -1.3443 H 1 <0> 0.0921 78 H30 -0.3448 -14.1773 -1.6753 H 1 <0> 0.0932 79 H31 2.1767 -13.0434 -5.8960 H 1 <0> 0.1012 80 H32 3.4390 -14.2120 -5.4388 H 1 <0> 0.1037 81 H33 1.7625 -14.7606 -5.6769 H 1 <0> 0.0806 82 H34 0.1316 -14.5633 -5.1320 H 1 <0> 0.3881 83 H35 -1.2501 -7.9632 -3.8400 H 1 <0> 0.0811 84 H36 -2.0912 -9.4925 -3.4907 H 1 <0> 0.0863 85 H37 -4.2760 -8.3378 -3.6963 H 1 <0> 0.0733 86 H38 -3.4348 -6.8085 -4.0456 H 1 <0> 0.0777 87 H39 -2.4026 -7.8348 -6.0531 H 1 <0> 0.0924 88 H40 -3.2437 -9.3641 -5.7038 H 1 <0> 0.0931 89 H41 -6.5410 -6.7823 -7.4380 H 1 <0> 0.0742 90 H42 -6.3577 -5.2670 -6.5223 H 1 <0> 0.1045 91 H43 -5.6372 -5.4204 -8.1426 H 1 <0> 0.1034 92 H44 -6.2085 -8.2876 -7.2258 H 1 <0> 0.3879 93 H45 -0.2467 0.1470 -2.4188 H 1 <0> 0.3917 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 51 1 9 5 6 1 10 5 55 1 11 5 56 1 12 6 7 1 13 6 57 1 14 6 58 1 15 7 8 1 16 7 59 1 17 7 60 1 18 8 9 1 19 8 34 1 20 8 10 1 21 10 11 2 22 10 12 am 23 12 13 1 24 12 61 1 25 13 14 1 26 13 15 1 27 13 43 1 28 15 16 2 29 15 17 am 30 17 18 1 31 17 62 1 32 18 19 1 33 18 20 1 34 18 35 1 35 20 21 2 36 20 22 am 37 22 23 1 38 22 63 1 39 23 24 1 40 23 64 1 41 23 65 1 42 24 25 2 43 24 26 am 44 26 27 1 45 26 66 1 46 27 28 1 47 27 67 1 48 27 68 1 49 28 29 2 50 28 30 am 51 30 31 1 52 30 69 1 53 31 32 1 54 31 70 1 55 31 71 1 56 32 33 2 57 32 34 am 58 34 72 1 59 35 36 1 60 35 73 1 61 35 74 1 62 36 37 1 63 36 75 1 64 36 76 1 65 37 38 1 66 37 77 1 67 37 78 1 68 38 39 am 69 38 42 1 70 39 40 2 71 39 41 1 72 41 79 1 73 41 80 1 74 41 81 1 75 42 82 1 76 43 44 1 77 43 83 1 78 43 84 1 79 44 45 1 80 44 85 1 81 44 86 1 82 45 46 1 83 45 87 1 84 45 88 1 85 46 47 am 86 46 50 1 87 47 48 2 88 47 49 1 89 49 89 1 90 49 90 1 91 49 91 1 92 50 92 1 93 51 93 1 @MOLECULE ZINC05113047 26 25 0 0 0 SMALL USER_CHARGES 8-sulfanyloctanoic acid @ATOM 1 C1 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1188 2 C2 2.7554 5.0768 0.0030 C.3 1 <0> -0.1197 3 C3 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0992 4 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.1584 5 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4567 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6423 7 C6 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1135 8 C7 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1055 9 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.0627 10 S1 7.5287 9.5799 -0.0184 S.3 1 <0> -0.2592 11 H1 4.7244 5.1428 0.8746 H 1 <0> 0.0627 12 H2 4.7074 5.1524 -0.9053 H 1 <0> 0.0627 13 H3 2.2476 5.4646 -0.8801 H 1 <0> 0.0559 14 H4 2.2646 5.4550 0.8998 H 1 <0> 0.0559 15 H5 3.2039 3.1603 0.8785 H 1 <0> 0.0591 16 H6 3.1869 3.1698 -0.9014 H 1 <0> 0.0591 17 H7 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 18 H8 0.7441 3.4725 0.9036 H 1 <0> 0.0612 19 H9 3.7681 7.4471 -0.8840 H 1 <0> 0.0626 20 H10 3.7851 7.4376 0.8959 H 1 <0> 0.0625 21 H11 6.2449 7.1254 0.8707 H 1 <0> 0.0750 22 H12 6.2279 7.1350 -0.9091 H 1 <0> 0.0750 23 H13 5.2886 9.4297 -0.8878 H 1 <0> 0.0824 24 H14 5.3056 9.4201 0.8920 H 1 <0> 0.0825 25 H15 7.4525 10.9227 -0.0104 H 1 <0> 0.0850 26 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 2 15 5 26 1 16 7 8 1 17 7 19 1 18 7 20 1 19 8 9 1 20 8 21 1 21 8 22 1 22 9 10 1 23 9 23 1 24 9 24 1 25 10 25 1 @MOLECULE ZINC02379106 23 23 0 0 0 SMALL USER_CHARGES (2R)-2-aminooxy-3-phenyl-propanoic acid @ATOM 1 C1 -0.3718 -1.5674 -5.0497 C.ar 1 <0> -0.1352 2 C2 -1.5172 -2.0149 -4.4181 C.ar 1 <0> -0.1230 3 C3 -2.2527 -1.1518 -3.6277 C.ar 1 <0> -0.1198 4 C4 -1.8430 0.1589 -3.4688 C.ar 1 <0> -0.0667 5 C5 -0.7006 0.6078 -4.1046 C.ar 1 <0> -0.1069 6 C6 0.0379 -0.2568 -4.8908 C.ar 1 <0> -0.1244 7 C7 -2.6452 1.1000 -2.6075 C.3 1 <0> -0.0658 8 C8 -2.1335 1.0344 -1.1671 C.3 1 <0> 0.0579 9 H1 -2.1564 0.0014 -0.8200 H 1 <0> 0.0624 10 C9 -3.0124 1.8809 -0.2828 C.2 1 <0> 0.4499 11 O1 -2.5595 2.8620 0.2578 O.co2 1 <0> -0.6128 12 O2 -0.7923 1.5248 -1.1152 O.3 1 <0> -0.2176 13 N1 -0.0116 1.0048 0.0076 N.3 1 <0> -0.6693 14 H2 0.2027 -2.2417 -5.6675 H 1 <0> 0.1151 15 H3 -1.8375 -3.0388 -4.5425 H 1 <0> 0.1175 16 H4 -3.1477 -1.5013 -3.1345 H 1 <0> 0.1232 17 H5 -0.3829 1.6329 -3.9841 H 1 <0> 0.1217 18 H6 0.9325 0.0929 -5.3846 H 1 <0> 0.1163 19 H7 -3.6956 0.8102 -2.6335 H 1 <0> 0.0974 20 H8 -2.5394 2.1171 -2.9847 H 1 <0> 0.0761 21 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3252 22 H10 0.9253 1.3792 0.0006 H 1 <0> 0.3535 23 O3 -4.2984 1.5450 -0.0956 O.co2 1 <0> -0.7747 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 23 1 21 12 13 1 22 13 21 1 23 13 22 1 @MOLECULE ZINC13507556 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3248 -4.2623 4.2991 C.3 1 <0> -0.1082 2 C2 -1.0580 -3.5602 3.1853 C.2 1 <0> -0.1702 3 C3 -1.0929 -2.2512 3.1470 C.2 1 <0> -0.1304 4 C4 -0.3999 -1.4474 4.2169 C.3 1 <0> -0.1019 5 C5 0.5787 -0.4681 3.5657 C.3 1 <0> -0.0745 6 C6 1.2717 0.3357 4.6356 C.2 1 <0> -0.1695 7 C7 0.7934 1.5022 4.9916 C.2 1 <0> -0.1165 8 C8 -0.5212 1.9805 4.4312 C.3 1 <0> 0.1494 9 O1 -1.3151 2.5323 5.4835 O.3 1 <0> -0.7648 10 P1 -2.7863 3.1411 5.2450 P.3 1 <0> 2.2797 11 O2 -2.7218 4.2308 4.1516 O.2 1 <0> -1.1177 12 O3 -3.7428 2.0148 4.7938 O.3 1 <0> -1.1278 13 O4 -3.3281 3.7882 6.6161 O.3 1 <0> -1.0910 14 P2 -4.5343 4.7906 6.9797 P.3 1 <0> 2.2111 15 O5 -4.6348 5.9058 5.8840 O.2 1 <0> -1.1924 16 O6 -5.8799 3.9902 7.0351 O.3 1 <0> -1.2035 17 O7 -4.2619 5.4514 8.3739 O.3 1 <0> -1.2040 18 C9 2.5149 -0.2023 5.2959 C.3 1 <0> -0.0998 19 C10 -1.7510 -4.3640 2.1153 C.3 1 <0> -0.1073 20 H1 -0.7646 -3.9825 5.2564 H 1 <0> 0.0641 21 H2 -0.4051 -5.3408 4.1637 H 1 <0> 0.0495 22 H3 0.7254 -3.9712 4.2828 H 1 <0> 0.0604 23 H4 -1.6183 -1.7481 2.3488 H 1 <0> 0.1119 24 H5 -1.1411 -0.8922 4.7917 H 1 <0> 0.0899 25 H6 0.1455 -2.1190 4.8800 H 1 <0> 0.0672 26 H7 1.3199 -1.0233 2.9909 H 1 <0> 0.0598 27 H8 0.0333 0.2035 2.9026 H 1 <0> 0.0753 28 H9 1.3412 2.1211 5.6868 H 1 <0> 0.1112 29 H10 -0.3377 2.7443 3.6756 H 1 <0> 0.0555 30 H11 -1.0500 1.1416 3.9788 H 1 <0> 0.0563 31 H12 3.3927 0.1238 4.7382 H 1 <0> 0.0537 32 H13 2.5742 0.1716 6.3180 H 1 <0> 0.0578 33 H14 2.4768 -1.2916 5.3091 H 1 <0> 0.0551 34 H15 -2.7784 -4.5643 2.4195 H 1 <0> 0.0615 35 H16 -1.7516 -3.8018 1.1816 H 1 <0> 0.0585 36 H17 -1.2243 -5.3074 1.9711 H 1 <0> 0.0518 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 19 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 2 16 6 18 1 17 7 8 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 10 11 2 24 10 12 1 25 10 13 1 26 13 14 1 27 14 15 2 28 14 16 1 29 14 17 1 30 18 31 1 31 18 32 1 32 18 33 1 33 19 34 1 34 19 35 1 35 19 36 1 @MOLECULE ZINC01841160 27 26 0 0 0 SMALL USER_CHARGES 9-oxononanoic acid @ATOM 1 C1 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1199 2 C2 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1191 3 C3 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1152 4 C4 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1833 5 C5 7.2356 9.4889 -0.0161 C.2 1 <0> 0.3448 6 O1 7.6261 10.2454 -0.8725 O.2 1 <0> -0.4684 7 C6 2.7554 5.0768 0.0030 C.3 1 <0> -0.1202 8 C7 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0991 9 C8 1.2350 3.0943 0.0069 C.3 1 <0> -0.1585 10 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4567 11 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6427 12 H1 4.7244 5.1428 0.8746 H 1 <0> 0.0618 13 H2 4.7074 5.1524 -0.9053 H 1 <0> 0.0610 14 H3 3.7681 7.4471 -0.8840 H 1 <0> 0.0618 15 H4 3.7851 7.4376 0.8959 H 1 <0> 0.0631 16 H5 6.2449 7.1254 0.8707 H 1 <0> 0.0709 17 H6 6.2279 7.1350 -0.9091 H 1 <0> 0.0658 18 H7 5.3305 9.3978 -0.8149 H 1 <0> 0.0759 19 H8 5.3056 9.4201 0.8920 H 1 <0> 0.0974 20 H9 7.9176 9.1326 0.7417 H 1 <0> 0.0946 21 H10 2.2476 5.4646 -0.8801 H 1 <0> 0.0559 22 H11 2.2646 5.4550 0.8998 H 1 <0> 0.0562 23 H12 3.2039 3.1603 0.8785 H 1 <0> 0.0588 24 H13 3.1869 3.1698 -0.9014 H 1 <0> 0.0586 25 H14 0.7272 3.4820 -0.8762 H 1 <0> 0.0613 26 H15 0.7441 3.4725 0.9036 H 1 <0> 0.0614 27 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 2 15 5 20 1 16 7 8 1 17 7 21 1 18 7 22 1 19 8 9 1 20 8 23 1 21 8 24 1 22 9 10 1 23 9 25 1 24 9 26 1 25 10 11 2 26 10 27 1 @MOLECULE ZINC01747072 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.2061 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1037 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0725 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0522 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.1389 6 C4 0.7625 -2.0177 1.2333 C.2 1 <0> 0.4933 7 O1 1.6800 -2.6120 0.6933 O.co2 1 <0> -0.6747 8 O2 -0.1385 -2.6426 1.7665 O.co2 1 <0> -0.6218 9 N1 2.1202 -0.0024 1.2311 N.4 1 <0> -0.6081 10 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5333 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0593 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0804 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0773 14 H6 2.6082 -0.3367 2.0486 H 1 <0> 0.4361 15 H7 2.5925 -0.3278 0.4010 H 1 <0> 0.4337 16 H8 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3878 17 H9 2.1065 1.0065 1.2367 H 1 <0> 0.4132 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 14 1 14 9 15 1 15 9 17 1 16 10 16 1 @MOLECULE ZINC14880840 90 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4687 -1.7386 2.3825 C.3 1 <0> -0.1542 2 C2 -2.3146 -3.2484 2.1888 C.3 1 <0> -0.1261 3 C3 -1.5326 -3.5204 0.9022 C.3 1 <0> -0.1213 4 C4 -1.3785 -5.0302 0.7085 C.3 1 <0> -0.1212 5 C5 -0.5964 -5.3022 -0.5781 C.3 1 <0> -0.1206 6 C6 -0.4423 -6.8120 -0.7718 C.3 1 <0> -0.1206 7 C7 0.3397 -7.0840 -2.0584 C.3 1 <0> -0.1205 8 C8 0.4938 -8.5938 -2.2521 C.3 1 <0> -0.1206 9 C9 1.2759 -8.8658 -3.5386 C.3 1 <0> -0.1205 10 C10 1.4300 -10.3756 -3.7323 C.3 1 <0> -0.1206 11 C11 2.2120 -10.6476 -5.0189 C.3 1 <0> -0.1205 12 C12 2.3661 -12.1574 -5.2126 C.3 1 <0> -0.1206 13 C13 3.1482 -12.4294 -6.4992 C.3 1 <0> -0.1205 14 C14 3.3023 -13.9392 -6.6929 C.3 1 <0> -0.1205 15 C15 4.0843 -14.2112 -7.9795 C.3 1 <0> -0.1189 16 C16 4.2384 -15.7210 -8.1732 C.3 1 <0> -0.1175 17 C17 5.0205 -15.9930 -9.4598 C.3 1 <0> -0.1179 18 C18 5.1746 -17.5028 -9.6534 C.3 1 <0> 0.0595 19 O1 5.9050 -17.7568 -10.8551 O.3 1 <0> -0.3776 20 C19 6.1056 -19.1445 -11.1310 C.3 1 <0> 0.0303 21 C20 6.8942 -19.2967 -12.4333 C.3 1 <0> 0.1081 22 C21 7.0015 -20.7797 -12.7941 C.3 1 <0> 0.1093 23 O2 7.6355 -20.9154 -14.0676 O.3 1 <0> -0.7541 24 P1 7.9132 -22.3415 -14.7613 P.3 1 <0> 2.2156 25 O3 8.7185 -23.2369 -13.7935 O.2 1 <0> -1.0909 26 O4 6.5672 -23.0231 -15.0942 O.3 1 <0> -1.0855 27 O5 8.7544 -22.1241 -16.1168 O.3 1 <0> -0.7607 28 C22 9.2480 -23.2066 -16.9085 C.3 1 <0> 0.0998 29 C23 9.9992 -22.6511 -18.1201 C.3 1 <0> -0.0076 30 N1 11.2122 -21.9568 -17.6680 N.4 1 <0> -0.2678 31 C24 12.0129 -22.8628 -16.8337 C.3 1 <0> -0.0563 32 C25 12.0014 -21.5399 -18.8348 C.3 1 <0> -0.0428 33 C26 10.8355 -20.7734 -16.8835 C.3 1 <0> -0.0411 34 O6 8.2042 -18.7518 -12.2634 O.3 1 <0> -0.5468 35 H1 -1.4829 -1.2788 2.4524 H 1 <0> 0.0533 36 H2 -3.0071 -1.3165 1.5339 H 1 <0> 0.0533 37 H3 -3.0259 -1.5449 3.2991 H 1 <0> 0.0534 38 H4 -1.7762 -3.6705 3.0373 H 1 <0> 0.0602 39 H5 -3.3004 -3.7083 2.1188 H 1 <0> 0.0603 40 H6 -2.0710 -3.0983 0.0536 H 1 <0> 0.0605 41 H7 -0.5468 -3.0606 0.9721 H 1 <0> 0.0605 42 H8 -0.8401 -5.4523 1.5571 H 1 <0> 0.0605 43 H9 -2.3643 -5.4901 0.6385 H 1 <0> 0.0605 44 H10 -1.1348 -4.8801 -1.4267 H 1 <0> 0.0604 45 H11 0.3894 -4.8424 -0.5081 H 1 <0> 0.0603 46 H12 0.0961 -7.2341 0.0768 H 1 <0> 0.0603 47 H13 -1.4281 -7.2719 -0.8417 H 1 <0> 0.0604 48 H14 -0.1987 -6.6619 -2.9069 H 1 <0> 0.0603 49 H15 1.3255 -6.6242 -1.9884 H 1 <0> 0.0602 50 H16 1.0322 -9.0159 -1.4035 H 1 <0> 0.0603 51 H17 -0.4920 -9.0536 -2.3220 H 1 <0> 0.0603 52 H18 0.7375 -8.4437 -4.3872 H 1 <0> 0.0603 53 H19 2.2617 -8.4060 -3.4687 H 1 <0> 0.0602 54 H20 1.9684 -10.7977 -2.8838 H 1 <0> 0.0603 55 H21 0.4442 -10.8354 -3.8023 H 1 <0> 0.0603 56 H22 1.6736 -10.2255 -5.8675 H 1 <0> 0.0603 57 H23 3.1978 -10.1878 -4.9490 H 1 <0> 0.0602 58 H24 2.9045 -12.5795 -4.3640 H 1 <0> 0.0603 59 H25 1.3803 -12.6172 -5.2826 H 1 <0> 0.0604 60 H26 2.6098 -12.0073 -7.3478 H 1 <0> 0.0607 61 H27 4.1340 -11.9696 -6.4292 H 1 <0> 0.0606 62 H28 3.8407 -14.3613 -5.8443 H 1 <0> 0.0609 63 H29 2.3165 -14.3990 -6.7628 H 1 <0> 0.0610 64 H30 3.5459 -13.7891 -8.8280 H 1 <0> 0.0625 65 H31 5.0701 -13.7514 -7.9095 H 1 <0> 0.0623 66 H32 4.7768 -16.1431 -7.3246 H 1 <0> 0.0632 67 H33 3.2526 -16.1808 -8.2431 H 1 <0> 0.0634 68 H34 4.4821 -15.5709 -10.3083 H 1 <0> 0.0703 69 H35 6.0063 -15.5332 -9.3898 H 1 <0> 0.0704 70 H36 5.7130 -17.9249 -8.8049 H 1 <0> 0.0480 71 H37 4.1888 -17.9626 -9.7234 H 1 <0> 0.0486 72 H38 6.6634 -19.6006 -10.3131 H 1 <0> 0.0562 73 H39 5.1392 -19.6384 -11.2316 H 1 <0> 0.0632 74 H40 6.3802 -18.7643 -13.2336 H 1 <0> 0.1131 75 H41 7.5922 -21.2959 -12.0373 H 1 <0> 0.0619 76 H42 6.0037 -21.2164 -12.8366 H 1 <0> 0.0660 77 H43 9.9247 -23.8158 -16.3094 H 1 <0> 0.0818 78 H44 8.4125 -23.8187 -17.2483 H 1 <0> 0.1008 79 H45 10.2755 -23.4708 -18.7833 H 1 <0> 0.1370 80 H46 9.3579 -21.9510 -18.6555 H 1 <0> 0.1348 81 H47 12.2924 -23.7409 -17.4158 H 1 <0> 0.1196 82 H48 12.9130 -22.3476 -16.4983 H 1 <0> 0.1199 83 H49 11.4273 -23.1722 -15.9680 H 1 <0> 0.1310 84 H50 11.4073 -20.8676 -19.4539 H 1 <0> 0.1179 85 H51 12.9015 -21.0247 -18.4994 H 1 <0> 0.1178 86 H52 12.2810 -22.4180 -19.4169 H 1 <0> 0.1171 87 H53 10.4245 -21.0889 -15.9245 H 1 <0> 0.1361 88 H54 11.7162 -20.1536 -16.7151 H 1 <0> 0.1085 89 H55 10.0862 -20.1995 -17.4288 H 1 <0> 0.1190 90 H56 8.7203 -19.1786 -11.5658 H 1 <0> 0.3705 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 6 1 15 5 44 1 16 5 45 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 48 1 22 7 49 1 23 8 9 1 24 8 50 1 25 8 51 1 26 9 10 1 27 9 52 1 28 9 53 1 29 10 11 1 30 10 54 1 31 10 55 1 32 11 12 1 33 11 56 1 34 11 57 1 35 12 13 1 36 12 58 1 37 12 59 1 38 13 14 1 39 13 60 1 40 13 61 1 41 14 15 1 42 14 62 1 43 14 63 1 44 15 16 1 45 15 64 1 46 15 65 1 47 16 17 1 48 16 66 1 49 16 67 1 50 17 18 1 51 17 68 1 52 17 69 1 53 18 19 1 54 18 70 1 55 18 71 1 56 19 20 1 57 20 21 1 58 20 72 1 59 20 73 1 60 21 22 1 61 21 34 1 62 21 74 1 63 22 23 1 64 22 75 1 65 22 76 1 66 23 24 1 67 24 25 2 68 24 26 1 69 24 27 1 70 27 28 1 71 28 29 1 72 28 77 1 73 28 78 1 74 29 30 1 75 29 79 1 76 29 80 1 77 30 31 1 78 30 32 1 79 30 33 1 80 31 81 1 81 31 82 1 82 31 83 1 83 32 84 1 84 32 85 1 85 32 86 1 86 33 87 1 87 33 88 1 88 33 89 1 89 34 90 1 @MOLECULE ZINC09214233 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6147 1.2703 0.4166 C.3 1 <0> -0.1423 2 C2 0.3401 0.1311 0.1684 C.2 1 <0> -0.0402 3 C3 0.9622 0.0724 -1.0027 C.2 1 <0> -0.2444 4 C4 1.8944 -1.0205 -1.2992 C.2 1 <0> 0.3947 5 O1 2.3092 -1.2030 -2.4247 O.2 1 <0> -0.4721 6 C5 2.3212 -1.9139 -0.1528 C.3 1 <0> -0.1579 7 C6 1.0721 -2.1986 0.6935 C.3 1 <0> -0.0372 8 C7 0.5459 -0.8778 1.2590 C.3 1 <0> 0.2103 9 C8 -0.7675 -1.1288 1.9541 C.2 1 <0> -0.2467 10 C9 -0.8947 -0.8642 3.2566 C.2 1 <0> -0.0092 11 C10 0.2839 -0.5247 4.0521 C.2 1 <0> -0.0353 12 C11 0.4294 0.7285 4.5470 C.2 1 <0> -0.2503 13 C12 -0.6150 1.6704 4.4043 C.2 1 <0> 0.5038 14 O2 -1.6835 1.3303 3.9105 O.co2 1 <0> -0.6897 15 O3 -0.4516 2.8270 4.7744 O.co2 1 <0> -0.7069 16 C13 1.3372 -1.5683 4.3218 C.3 1 <0> -0.1148 17 O4 1.4838 -0.3606 2.2049 O.3 1 <0> -0.5339 18 C14 -0.0008 -2.8507 -0.1808 C.3 1 <0> -0.1489 19 C15 1.4371 -3.1375 1.8450 C.3 1 <0> -0.1431 20 H1 -0.0733 2.1096 0.8532 H 1 <0> 0.0805 21 H2 -1.0645 1.5794 -0.5269 H 1 <0> 0.0662 22 H3 -1.3968 0.9459 1.1029 H 1 <0> 0.0959 23 H4 0.7800 0.8362 -1.7442 H 1 <0> 0.1299 24 H5 2.7266 -2.8480 -0.5416 H 1 <0> 0.0887 25 H6 3.0720 -1.4065 0.4531 H 1 <0> 0.1074 26 H7 -1.6058 -1.5227 1.3986 H 1 <0> 0.1128 27 H8 -1.8684 -0.9010 3.7225 H 1 <0> 0.1272 28 H9 1.3432 1.0075 5.0505 H 1 <0> 0.0960 29 H10 2.1354 -1.4777 3.5851 H 1 <0> 0.0983 30 H11 1.7467 -1.4214 5.3212 H 1 <0> 0.0464 31 H12 0.8912 -2.5606 4.2541 H 1 <0> 0.0530 32 H13 1.3040 0.5489 2.4801 H 1 <0> 0.3877 33 H14 0.3820 -3.7863 -0.5885 H 1 <0> 0.0596 34 H15 -0.8869 -3.0523 0.4211 H 1 <0> 0.0699 35 H16 -0.2618 -2.1782 -0.9979 H 1 <0> 0.0544 36 H17 2.1985 -2.6689 2.4686 H 1 <0> 0.0770 37 H18 0.5496 -3.3388 2.4450 H 1 <0> 0.0653 38 H19 1.8232 -4.0738 1.4420 H 1 <0> 0.0484 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 23 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 24 1 13 6 25 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 17 1 19 9 10 2 20 9 26 1 21 10 11 1 22 10 27 1 23 11 12 2 24 11 16 1 25 12 13 1 26 12 28 1 27 13 14 2 28 13 15 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 18 33 1 34 18 34 1 35 18 35 1 36 19 36 1 37 19 37 1 38 19 38 1 @MOLECULE ZINC13481340 29 31 0 0 0 SMALL USER_CHARGES (2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one @ATOM 1 C1 7.0754 4.0509 -4.8421 C.ar 1 <0> -0.0716 2 C2 7.0063 3.9132 -6.2098 C.ar 1 <0> -0.1517 3 C3 5.8620 3.3899 -6.8015 C.ar 1 <0> 0.1249 4 C4 4.7835 2.9989 -6.0159 C.ar 1 <0> -0.1510 5 C5 4.8436 3.1272 -4.6469 C.ar 1 <0> -0.0770 6 C6 5.9941 3.6533 -4.0453 C.ar 1 <0> -0.0952 7 C7 6.0639 3.7929 -2.5857 C.2 1 <0> -0.0106 8 C8 5.0666 3.2991 -1.8080 C.2 1 <0> -0.0449 9 C9 5.0462 3.2669 -0.3385 C.2 1 <0> 0.4163 10 O1 5.9039 3.6691 0.4285 O.2 1 <0> -0.4178 11 C10 3.7559 2.6392 -0.0003 C.ar 1 <0> -0.2740 12 C11 3.1368 2.3220 1.2094 C.ar 1 <0> 0.0087 13 C12 1.9039 1.7335 1.2095 C.ar 1 <0> -0.1823 14 C13 1.2693 1.4393 0.0055 C.ar 1 <0> 0.1844 15 C14 1.8720 1.7485 -1.2028 C.ar 1 <0> -0.1690 16 C15 3.1234 2.3526 -1.2206 C.ar 1 <0> 0.1538 17 O2 3.9099 2.7477 -2.2451 O.3 1 <0> -0.2084 18 O3 0.0469 0.8493 0.0160 O.3 1 <0> -0.4904 19 O4 5.7974 3.2608 -8.1512 O.3 1 <0> -0.4985 20 H1 7.9632 4.4610 -4.3837 H 1 <0> 0.1358 21 H2 7.8410 4.2157 -6.8248 H 1 <0> 0.1350 22 H3 3.8970 2.5934 -6.4808 H 1 <0> 0.1337 23 H4 4.0056 2.8225 -4.0376 H 1 <0> 0.1495 24 H5 6.9087 4.2885 -2.1305 H 1 <0> 0.1670 25 H6 3.6296 2.5452 2.1441 H 1 <0> 0.1422 26 H7 1.4224 1.4918 2.1454 H 1 <0> 0.1452 27 H8 1.3693 1.5204 -2.1310 H 1 <0> 0.1469 28 H9 0.0766 -0.1172 0.0069 H 1 <0> 0.4033 29 H10 5.4391 4.0365 -8.6038 H 1 <0> 0.3953 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 17 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 25 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 @MOLECULE ZINC01532628 34 35 0 0 0 SMALL USER_CHARGES [3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.8044 0.8662 6.0548 C.3 1 <0> -0.0775 2 C2 1.6281 1.5109 5.3679 C.2 1 <0> -0.2818 3 C3 1.6214 1.6692 4.0270 C.2 1 <0> 0.1930 4 N1 0.5451 2.2562 3.4193 N.am 1 <0> -0.5262 5 C4 -0.5043 2.6816 4.1459 C.2 1 <0> 0.7019 6 O1 -1.4483 3.2047 3.5860 O.2 1 <0> -0.5441 7 N2 -0.5261 2.5316 5.4834 N.am 1 <0> -0.6619 8 H1 -1.3176 2.8467 6.0070 H 1 <0> 0.4335 9 C5 0.5151 1.9582 6.1199 C.2 1 <0> 0.5586 10 O2 0.4984 1.8267 7.3305 O.2 1 <0> -0.5248 11 C6 0.5379 2.4284 1.9645 C.3 1 <0> 0.2998 12 H2 0.4414 3.4835 1.7085 H 1 <0> 0.1087 13 C7 -0.6108 1.6119 1.3320 C.3 1 <0> -0.1854 14 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0761 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0838 16 C9 1.4266 1.6467 -0.0027 C.3 1 <0> 0.0901 17 H4 1.4658 2.5805 -0.5637 H 1 <0> 0.0963 18 O3 1.7425 1.8791 1.3873 O.3 1 <0> -0.3455 19 C10 2.3923 0.6240 -0.6046 C.3 1 <0> 0.1395 20 O4 3.6939 1.2040 -0.7126 O.3 1 <0> -0.7523 21 P1 4.9617 0.4088 -1.3062 P.3 1 <0> 2.1311 22 O5 5.1451 -0.8555 -0.5589 O.2 1 <0> -1.1635 23 O6 -0.7516 1.5814 -1.1102 O.3 1 <0> -0.5484 24 H5 3.5307 1.6321 6.3270 H 1 <0> 0.0679 25 H6 2.4635 0.3529 6.9539 H 1 <0> 0.0711 26 H7 3.2698 0.1475 5.3804 H 1 <0> 0.0758 27 H8 2.4615 1.3338 3.4369 H 1 <0> 0.1937 28 H9 -1.4708 2.2519 1.1349 H 1 <0> 0.1023 29 H10 -0.8917 0.7821 1.9805 H 1 <0> 0.0835 30 H11 2.4384 -0.2547 0.0387 H 1 <0> 0.0455 31 H12 2.0416 0.3317 -1.5944 H 1 <0> 0.0593 32 H13 -1.6713 1.2840 -1.1370 H 1 <0> 0.3768 33 O7 4.7090 0.0807 -2.8620 O.3 1 <0> -1.1995 34 O8 6.2827 1.3169 -1.1569 O.3 1 <0> -1.1775 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 33 1 34 21 34 1 35 23 32 1 @MOLECULE ZINC02047010 34 35 0 0 0 SMALL USER_CHARGES [3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.5964 6.6761 0.4849 C.3 1 <0> -0.0776 2 C2 2.0254 5.4030 1.0542 C.2 1 <0> -0.2815 3 C3 1.9450 4.2896 0.2946 C.2 1 <0> 0.1865 4 N1 1.4188 3.1435 0.8257 N.am 1 <0> -0.5241 5 C4 0.9909 3.1127 2.1009 C.2 1 <0> 0.6915 6 O1 0.5316 2.0822 2.5542 O.2 1 <0> -0.5080 7 N2 1.0645 4.2064 2.8820 N.am 1 <0> -0.6636 8 H1 0.7419 4.1656 3.8277 H 1 <0> 0.4343 9 C5 1.5715 5.3568 2.3945 C.2 1 <0> 0.5599 10 O2 1.6388 6.3467 3.1006 O.2 1 <0> -0.5291 11 C6 1.3259 1.9371 -0.0002 C.3 1 <0> 0.2943 12 H2 1.6416 2.1514 -1.0212 H 1 <0> 0.1211 13 C7 2.1925 0.8037 0.6040 C.3 1 <0> -0.1967 14 C8 1.4796 -0.4507 0.0295 C.3 1 <0> 0.0825 15 H3 1.8364 -0.6732 -0.9762 H 1 <0> 0.0847 16 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0939 17 H4 -0.5160 -0.3857 0.8818 H 1 <0> 0.1019 18 O3 -0.0173 1.4282 0.0099 O.3 1 <0> -0.3378 19 C10 -0.6742 -0.5253 -1.2675 C.3 1 <0> 0.1268 20 O4 -2.0652 -0.1996 -1.2343 O.3 1 <0> -0.7502 21 P1 -3.0872 -0.5965 -2.4134 P.3 1 <0> 2.1335 22 O5 -2.5816 -0.0721 -3.7017 O.2 1 <0> -1.1657 23 O6 1.6549 -1.5756 0.8932 O.3 1 <0> -0.5422 24 H5 2.5807 7.4544 1.2479 H 1 <0> 0.0764 25 H6 3.6236 6.5022 0.1643 H 1 <0> 0.0653 26 H7 1.9978 6.9927 -0.3693 H 1 <0> 0.0686 27 H8 2.2906 4.3046 -0.7285 H 1 <0> 0.1786 28 H9 2.1505 0.8151 1.6932 H 1 <0> 0.1039 29 H10 3.2224 0.8658 0.2524 H 1 <0> 0.0890 30 H11 -0.2136 -0.0631 -2.1406 H 1 <0> 0.0381 31 H12 -0.5557 -1.6074 -1.3243 H 1 <0> 0.0513 32 H13 2.5666 -1.8939 0.9444 H 1 <0> 0.3746 33 O7 -3.2121 -2.1994 -2.4983 O.3 1 <0> -1.2009 34 O8 -4.5341 0.0390 -2.1060 O.3 1 <0> -1.1795 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 33 1 34 21 34 1 35 23 32 1 @MOLECULE ZINC01586420 34 33 0 0 0 SMALL USER_CHARGES dodec-2-enedioic acid @ATOM 1 C1 4.2493 7.6568 2.3660 C.3 1 <0> -0.1195 2 C2 4.3087 9.1857 2.3736 C.3 1 <0> -0.1185 3 C3 5.1665 9.6569 3.5497 C.3 1 <0> -0.1200 4 C4 5.2258 11.1857 3.5573 C.3 1 <0> -0.0985 5 C5 6.0836 11.6569 4.7334 C.3 1 <0> -0.1580 6 C6 6.1421 13.1628 4.7409 C.2 1 <0> 0.4578 7 O1 5.5576 13.7943 3.8927 O.co2 1 <0> -0.6427 8 C7 3.3916 7.1856 1.1900 C.3 1 <0> -0.1190 9 C8 3.3322 5.6568 1.1823 C.3 1 <0> -0.1149 10 C9 2.4744 5.1856 0.0063 C.3 1 <0> -0.0883 11 C10 2.4160 3.6797 -0.0012 C.2 1 <0> -0.1419 12 C11 1.2386 3.0595 0.0067 C.2 1 <0> -0.1823 13 C12 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4767 14 O2 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6414 15 H1 3.8102 7.3056 3.2997 H 1 <0> 0.0592 16 H2 5.2573 7.2546 2.2646 H 1 <0> 0.0587 17 H3 4.7479 9.5369 1.4399 H 1 <0> 0.0587 18 H4 3.3007 9.5879 2.4750 H 1 <0> 0.0590 19 H5 4.7273 9.3056 4.4834 H 1 <0> 0.0554 20 H6 6.1745 9.2546 3.4483 H 1 <0> 0.0551 21 H7 5.6650 11.5369 2.6236 H 1 <0> 0.0577 22 H8 4.2178 11.5879 3.6587 H 1 <0> 0.0579 23 H9 5.6444 11.3057 5.6671 H 1 <0> 0.0613 24 H10 7.0916 11.2547 4.6320 H 1 <0> 0.0611 25 H11 3.8307 7.5369 0.2562 H 1 <0> 0.0589 26 H12 2.3836 7.5878 1.2913 H 1 <0> 0.0593 27 H13 2.8931 5.3056 2.1161 H 1 <0> 0.0615 28 H14 4.3402 5.2546 1.0810 H 1 <0> 0.0611 29 H15 2.9136 5.5368 -0.9275 H 1 <0> 0.0655 30 H16 1.4664 5.5878 0.1076 H 1 <0> 0.0614 31 H17 3.3296 3.1039 -0.0131 H 1 <0> 0.1144 32 H18 0.3249 3.6353 0.0185 H 1 <0> 0.0992 33 O3 6.8434 13.8025 5.6899 O.co2 1 <0> -0.7831 34 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7718 @BOND 1 1 2 1 2 1 8 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 2 18 6 33 1 19 8 9 1 20 8 25 1 21 8 26 1 22 9 10 1 23 9 27 1 24 9 28 1 25 10 11 1 26 10 29 1 27 10 30 1 28 11 12 2 29 11 31 1 30 12 13 1 31 12 32 1 32 13 14 2 33 13 34 1 @MOLECULE ZINC13540278 63 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1863 2.0116 0.3310 C.3 1 <0> -0.1543 2 C2 0.0009 0.4971 0.4438 C.3 1 <0> -0.1259 3 C3 0.9700 -0.0590 1.4890 C.3 1 <0> -0.1214 4 C4 0.7845 -1.5735 1.6018 C.3 1 <0> -0.1144 5 C5 1.7536 -2.1296 2.6470 C.3 1 <0> -0.1024 6 C6 1.5710 -3.6213 2.7581 C.2 1 <0> -0.1586 7 C7 2.6056 -4.4177 2.6505 C.2 1 <0> -0.1533 8 C8 3.9966 -3.8414 2.5864 C.3 1 <0> -0.0828 9 C9 4.8549 -4.4819 3.6466 C.2 1 <0> -0.1528 10 C10 6.0057 -5.0174 3.3225 C.2 1 <0> -0.1589 11 C11 6.5505 -4.8457 1.9279 C.3 1 <0> -0.1023 12 C12 7.9688 -4.2765 2.0009 C.3 1 <0> -0.1140 13 C13 8.5219 -4.1023 0.5851 C.3 1 <0> -0.1204 14 C14 9.9402 -3.5331 0.6581 C.3 1 <0> -0.1201 15 C15 10.4934 -3.3588 -0.7577 C.3 1 <0> -0.1200 16 C16 11.9117 -2.7896 -0.6847 C.3 1 <0> -0.1096 17 C17 12.4648 -2.6153 -2.1005 C.3 1 <0> -0.1137 18 C18 13.8617 -2.0547 -2.0286 C.2 1 <0> 0.4568 19 O1 14.3635 -1.8187 -0.9551 O.2 1 <0> -0.5115 20 O2 14.5486 -1.8175 -3.1572 O.3 1 <0> -0.3287 21 C19 15.8673 -1.2858 -3.0144 C.3 1 <0> 0.0876 22 C20 16.7356 -1.7545 -4.1837 C.3 1 <0> 0.0835 23 O3 16.2342 -1.1999 -5.4016 O.3 1 <0> -0.5357 24 C21 15.8029 0.2429 -3.0077 C.3 1 <0> 0.0625 25 O4 15.3443 0.7059 -4.2794 O.3 1 <0> -0.5356 26 H1 1.2107 2.2308 0.0298 H 1 <0> 0.0534 27 H2 -0.5041 2.4077 -0.4137 H 1 <0> 0.0536 28 H3 -0.0155 2.4752 1.2966 H 1 <0> 0.0534 29 H4 -1.0235 0.2779 0.7450 H 1 <0> 0.0605 30 H5 0.2028 0.0334 -0.5219 H 1 <0> 0.0606 31 H6 1.9943 0.1602 1.1878 H 1 <0> 0.0610 32 H7 0.7681 0.4046 2.4546 H 1 <0> 0.0613 33 H8 -0.2398 -1.7927 1.9030 H 1 <0> 0.0616 34 H9 0.9864 -2.0372 0.6362 H 1 <0> 0.0620 35 H10 2.7780 -1.9104 2.3458 H 1 <0> 0.0755 36 H11 1.5518 -1.6659 3.6127 H 1 <0> 0.0686 37 H12 0.5872 -4.0339 2.9264 H 1 <0> 0.1087 38 H13 2.4616 -5.4872 2.6078 H 1 <0> 0.1083 39 H14 4.4260 -4.0373 1.6039 H 1 <0> 0.0832 40 H15 3.9523 -2.7656 2.7557 H 1 <0> 0.0832 41 H16 4.5214 -4.4994 4.6737 H 1 <0> 0.1081 42 H17 6.5640 -5.5819 4.0546 H 1 <0> 0.1087 43 H18 6.5724 -5.8125 1.4249 H 1 <0> 0.0685 44 H19 5.9122 -4.1604 1.3703 H 1 <0> 0.0755 45 H20 7.9469 -3.3098 2.5040 H 1 <0> 0.0621 46 H21 8.6071 -4.9619 2.5586 H 1 <0> 0.0618 47 H22 8.5439 -5.0690 0.0820 H 1 <0> 0.0620 48 H23 7.8836 -3.4169 0.0275 H 1 <0> 0.0617 49 H24 9.9183 -2.5663 1.1612 H 1 <0> 0.0627 50 H25 10.5785 -4.2184 1.2157 H 1 <0> 0.0627 51 H26 10.5153 -4.3255 -1.2608 H 1 <0> 0.0650 52 H27 9.8551 -2.6734 -1.3154 H 1 <0> 0.0650 53 H28 11.8897 -1.8229 -0.1816 H 1 <0> 0.0715 54 H29 12.5499 -3.4750 -0.1271 H 1 <0> 0.0718 55 H30 12.4867 -3.5820 -2.6036 H 1 <0> 0.1063 56 H31 11.8265 -1.9300 -2.6582 H 1 <0> 0.1071 57 H32 16.3005 -1.6353 -2.0772 H 1 <0> 0.1074 58 H33 17.7625 -1.4233 -4.0294 H 1 <0> 0.0635 59 H34 16.7097 -2.8426 -4.2422 H 1 <0> 0.0524 60 H35 16.7375 -1.4556 -6.1867 H 1 <0> 0.3714 61 H36 15.1142 0.5741 -2.2304 H 1 <0> 0.0473 62 H37 16.7956 0.6475 -2.8101 H 1 <0> 0.0587 63 H38 15.2788 1.6683 -4.3473 H 1 <0> 0.3703 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 1 32 12 45 1 33 12 46 1 34 13 14 1 35 13 47 1 36 13 48 1 37 14 15 1 38 14 49 1 39 14 50 1 40 15 16 1 41 15 51 1 42 15 52 1 43 16 17 1 44 16 53 1 45 16 54 1 46 17 18 1 47 17 55 1 48 17 56 1 49 18 19 2 50 18 20 1 51 20 21 1 52 21 22 1 53 21 24 1 54 21 57 1 55 22 23 1 56 22 58 1 57 22 59 1 58 23 60 1 59 24 25 1 60 24 61 1 61 24 62 1 62 25 63 1 @MOLECULE ZINC01081066 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3167 0.0093 C.ar 1 <0> 0.0258 2 C2 1.1748 2.0316 0.0018 C.ar 1 <0> 0.0300 3 N1 2.3278 1.3954 -0.0127 N.ar 1 <0> -0.4050 4 C3 2.3518 0.0645 -0.0201 C.ar 1 <0> 0.0334 5 C4 1.1543 -0.6505 -0.0125 C.ar 1 <0> 0.0717 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4550 7 C5 3.6447 -0.6541 -0.0368 C.2 1 <0> 0.5357 8 O1 4.6932 -0.0256 -0.0439 O.co2 1 <0> -0.6554 9 O2 3.6646 -1.8763 -0.0436 O.co2 1 <0> -0.6752 10 H1 -0.9592 1.8423 0.0256 H 1 <0> 0.1591 11 H2 1.1551 3.1114 0.0074 H 1 <0> 0.1600 12 H3 1.1687 -1.7304 -0.0188 H 1 <0> 0.1750 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 6 ar 10 5 12 1 11 7 8 2 12 7 9 1 @MOLECULE ZINC26819877 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0914 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0373 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0505 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0600 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1928 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0535 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1676 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0475 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1012 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0516 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1451 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0505 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7442 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1420 15 O2 4.5139 0.9595 -0.2719 O.2 1 <0> -1.1904 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2015 17 O4 3.9552 0.0289 -2.5885 O.3 1 <0> -1.1843 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.5005 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7139 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1521 21 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2046 22 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2025 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1804 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6854 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1951 26 O11 -3.8304 3.7775 1.0602 O.2 1 <0> -1.1276 27 O12 -2.4166 5.8553 0.8382 O.3 1 <0> -1.0925 28 O13 -3.3464 4.7293 -1.2844 O.3 1 <0> -0.8942 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5366 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4944 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3432 32 H8 -4.1469 5.2711 -1.3117 H 1 <0> 0.3883 33 H9 -2.1327 0.1197 1.2724 H 1 <0> 0.3456 34 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3376 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 28 32 1 33 29 33 1 34 30 34 1 @MOLECULE ZINC84397769 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0319 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3399 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4076 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0319 5 O2 -1.0125 -2.1765 0.0000 O.3 1 <0> -0.5546 6 O3 1.3223 1.9974 0.0002 O.3 1 <0> -0.5546 7 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0841 8 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0841 9 H3 -1.8592 -0.5245 0.9070 H 1 <0> 0.0841 10 H4 -1.8762 -0.5150 -0.8728 H 1 <0> 0.0841 11 H5 -1.8016 -2.7354 0.0046 H 1 <0> 0.3884 12 H6 1.3855 2.9623 0.0047 H 1 <0> 0.3884 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 9 1 9 4 10 1 10 5 11 1 11 6 12 1 @MOLECULE ZINC01532545 27 29 0 0 0 SMALL USER_CHARGES dioxoBLAHtricarboxylic acid @ATOM 1 C1 1.2941 1.8360 -0.0567 C.2 1 <0> -0.0938 2 C2 2.1163 0.7138 -0.0577 C.2 1 <0> -0.2719 3 C3 1.2833 -0.4258 -0.0431 C.2 1 <0> 0.1127 4 N1 0.0069 0.0003 -0.0313 N.pl3 1 <0> -0.4457 5 H1 -0.7767 -0.5714 -0.0191 H 1 <0> 0.4398 6 C4 -0.0097 1.3790 -0.0399 C.2 1 <0> -0.0203 7 C5 -1.2124 2.2212 -0.0380 C.2 1 <0> 0.5237 8 O1 -1.1066 3.4323 -0.0464 O.co2 1 <0> -0.6332 9 C6 1.8433 -1.7859 -0.0446 C.ar 1 <0> -0.0166 10 C7 1.0334 -2.9152 -0.2490 C.ar 1 <0> -0.0804 11 C8 1.6515 -4.1699 -0.2644 C.ar 1 <0> -0.0681 12 C9 3.0328 -4.2490 -0.0731 C.ar 1 <0> 0.0746 13 N2 3.7648 -3.1642 0.1309 N.ar 1 <0> -0.3848 14 C10 3.2331 -1.9554 0.1611 C.ar 1 <0> 0.0378 15 C11 4.0907 -0.7682 0.4128 C.2 1 <0> 0.3940 16 O2 5.1563 -0.8719 0.9826 O.2 1 <0> -0.3961 17 C12 3.5863 0.5738 -0.0681 C.2 1 <0> 0.4210 18 O3 4.3284 1.4627 -0.4322 O.2 1 <0> -0.4362 19 C13 3.6928 -5.5737 -0.0984 C.2 1 <0> 0.5137 20 O4 3.0340 -6.5768 -0.2845 O.co2 1 <0> -0.6290 21 C14 -0.4266 -2.7819 -0.4422 C.2 1 <0> 0.4946 22 O5 -0.8600 -2.0496 -1.3088 O.co2 1 <0> -0.6103 23 H2 1.6139 2.8675 -0.0671 H 1 <0> 0.1472 24 H3 1.0686 -5.0653 -0.4217 H 1 <0> 0.1495 25 O6 -2.4346 1.6512 -0.0270 O.co2 1 <0> -0.7517 26 O7 5.0239 -5.6666 0.0848 O.co2 1 <0> -0.7363 27 O8 -1.2758 -3.4726 0.3428 O.co2 1 <0> -0.7343 @BOND 1 1 6 2 2 1 2 1 3 1 23 1 4 2 17 1 5 2 3 2 6 3 4 1 7 3 9 1 8 4 5 1 9 4 6 1 10 6 7 1 11 7 8 2 12 7 25 1 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 10 21 1 17 11 12 ar 18 11 24 1 19 12 13 ar 20 12 19 1 21 13 14 ar 22 14 15 1 23 15 16 2 24 15 17 1 25 17 18 2 26 19 20 2 27 19 26 1 28 21 22 2 29 21 27 1 @MOLECULE ZINC03870265 15 15 0 0 0 SMALL USER_CHARGES (E)-3-(3H-imidazol-4-yl)prop-2-enoic acid @ATOM 1 C1 -3.6922 1.5363 0.0274 C.2 1 <0> -0.0127 2 C2 -2.4141 1.0129 0.0190 C.2 1 <0> 0.0214 3 N1 -2.5628 -0.3610 0.0067 N.pl3 1 <0> -0.5649 4 H1 -1.8271 -1.0381 -0.0075 H 1 <0> 0.4278 5 C3 -3.8848 -0.6162 0.0174 C.2 1 <0> 0.1719 6 N2 -4.5462 0.5127 0.0261 N.2 1 <0> -0.4986 7 C4 -1.1966 1.7381 0.0172 C.2 1 <0> -0.0783 8 C5 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1544 9 C6 1.2015 1.7990 0.0002 C.2 1 <0> 0.4700 10 O1 1.1850 3.0159 0.0069 O.co2 1 <0> -0.6351 11 H2 -3.9525 2.5844 0.0342 H 1 <0> 0.1746 12 H3 -4.3303 -1.6000 0.0148 H 1 <0> 0.2039 13 H4 -1.2112 2.8180 0.0231 H 1 <0> 0.1464 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0947 15 O2 2.3796 1.1400 -0.0145 O.co2 1 <0> -0.7667 @BOND 1 1 6 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 12 1 10 7 8 2 11 7 13 1 12 8 9 1 13 8 14 1 14 9 10 2 15 9 15 1 @MOLECULE ZINC26819872 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0768 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0785 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0594 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0635 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1857 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0620 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1664 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0546 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0970 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0644 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1511 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0487 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7485 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1454 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.1944 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1898 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1888 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5194 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7138 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1497 21 O7 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2028 22 O8 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2008 23 O9 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1788 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7067 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1966 26 O11 -2.1755 -0.8083 -3.8211 O.2 1 <0> -1.1230 27 O12 0.0522 -0.9561 -4.9962 O.3 1 <0> -1.0872 28 O13 -0.5944 -2.7707 -3.2856 O.3 1 <0> -0.8965 29 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5365 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5335 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3478 32 H8 -0.9820 -3.3612 -3.9460 H 1 <0> 0.3909 33 H9 -2.6079 1.3722 -0.4499 H 1 <0> 0.3452 34 H10 -1.5985 1.2485 1.2570 H 1 <0> 0.3367 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 28 32 1 33 29 33 1 34 30 34 1 @MOLECULE ZINC11890783 35 37 0 0 0 SMALL USER_CHARGES (2S)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid @ATOM 1 C1 2.4989 7.9440 -1.2614 C.ar 1 <0> -0.1509 2 C2 3.2077 8.8160 -0.4463 C.ar 1 <0> -0.1009 3 C3 3.4006 8.5310 0.8875 C.ar 1 <0> -0.1380 4 C4 2.8807 7.3580 1.4256 C.ar 1 <0> 0.0946 5 C5 2.1687 6.4747 0.5941 C.ar 1 <0> -0.0870 6 C6 1.9797 6.7866 -0.7538 C.ar 1 <0> -0.0558 7 C7 1.7573 5.3579 1.4480 C.2 1 <0> -0.1397 8 C8 2.2276 5.6116 2.6795 C.2 1 <0> 0.0532 9 N1 2.9015 6.8024 2.6852 N.pl3 1 <0> -0.5970 10 H1 3.3297 7.1966 3.4612 H 1 <0> 0.4123 11 C9 0.9624 4.1501 1.0233 C.3 1 <0> -0.0587 12 C10 1.8926 3.1135 0.4478 C.2 1 <0> 0.5299 13 O1 3.0838 3.3338 0.3885 O.2 1 <0> -0.5150 14 N2 1.4009 1.9416 -0.0009 N.am 1 <0> -0.6019 15 C11 -0.0189 1.5449 0.0105 C.3 1 <0> 0.1014 16 C12 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1344 17 C13 1.2112 -0.2941 -0.9261 C.3 1 <0> -0.1043 18 C14 2.1914 0.8475 -0.5836 C.3 1 <0> 0.0923 19 H2 2.9296 0.4982 0.1383 H 1 <0> 0.0701 20 C15 2.8837 1.3215 -1.8355 C.2 1 <0> 0.4616 21 O2 2.7470 2.4634 -2.2060 O.co2 1 <0> -0.6168 22 H3 2.3563 8.1826 -2.3050 H 1 <0> 0.1200 23 H4 3.6118 9.7273 -0.8620 H 1 <0> 0.1207 24 H5 3.9532 9.2159 1.5136 H 1 <0> 0.1149 25 H6 1.4297 6.1128 -1.3940 H 1 <0> 0.1220 26 H7 2.0938 4.9707 3.5384 H 1 <0> 0.1665 27 H8 0.2326 4.4426 0.2683 H 1 <0> 0.0943 28 H9 0.4444 3.7338 1.8872 H 1 <0> 0.0909 29 H10 -0.5254 1.9223 -0.8778 H 1 <0> 0.0630 30 H11 -0.5083 1.9127 0.9124 H 1 <0> 0.0687 31 H12 0.1750 -0.3980 1.0035 H 1 <0> 0.0709 32 H13 -0.9195 -0.4050 -0.4201 H 1 <0> 0.0775 33 H14 1.6519 -1.2636 -0.6937 H 1 <0> 0.0764 34 H15 0.9129 -0.2488 -1.9735 H 1 <0> 0.0736 35 O3 3.6521 0.4751 -2.5390 O.co2 1 <0> -0.7746 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 26 1 17 9 10 1 18 11 12 1 19 11 27 1 20 11 28 1 21 12 13 2 22 12 14 am 23 14 18 1 24 14 15 1 25 15 16 1 26 15 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 32 1 31 17 18 1 32 17 33 1 33 17 34 1 34 18 19 1 35 18 20 1 36 20 21 2 37 20 35 1 @MOLECULE ZINC11890787 35 37 0 0 0 SMALL USER_CHARGES (2R)-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid @ATOM 1 C1 3.3771 3.2489 -0.0125 C.ar 1 <0> -0.1517 2 C2 2.8792 4.5449 -0.0013 C.ar 1 <0> -0.1049 3 C3 1.5213 4.7758 0.0125 C.ar 1 <0> -0.1326 4 C4 0.6376 3.7012 0.0153 C.ar 1 <0> 0.0950 5 C5 1.1472 2.3901 0.0039 C.ar 1 <0> -0.0876 6 C6 2.5274 2.1791 -0.0096 C.ar 1 <0> -0.0650 7 C7 -0.0184 1.5028 0.0103 C.2 1 <0> -0.1445 8 C8 -1.1081 2.2865 0.0190 C.2 1 <0> 0.0648 9 N1 -0.7357 3.6032 0.0276 N.pl3 1 <0> -0.5954 10 H1 -1.3480 4.3554 0.0368 H 1 <0> 0.4138 11 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0577 12 C10 0.1462 -0.5123 1.4134 C.2 1 <0> 0.5302 13 O1 0.2246 0.2719 2.3352 O.2 1 <0> -0.5155 14 N2 0.1880 -1.8382 1.6512 N.am 1 <0> -0.6020 15 C11 0.0973 -2.8976 0.6300 C.3 1 <0> 0.1013 16 C12 0.7970 -4.1245 1.2715 C.3 1 <0> -0.1341 17 C13 0.3517 -3.9950 2.7521 C.3 1 <0> -0.1047 18 C14 0.3251 -2.4678 2.9727 C.3 1 <0> 0.0924 19 H2 1.2541 -2.1449 3.4426 H 1 <0> 0.0709 20 C15 -0.8484 -2.0958 3.8419 C.2 1 <0> 0.4628 21 O2 -1.7173 -1.3768 3.4085 O.co2 1 <0> -0.6201 22 H3 4.4445 3.0852 -0.0236 H 1 <0> 0.1185 23 H4 3.5635 5.3804 -0.0031 H 1 <0> 0.1206 24 H5 1.1438 5.7876 0.0208 H 1 <0> 0.1159 25 H6 2.9219 1.1737 -0.0181 H 1 <0> 0.1174 26 H7 -2.1278 1.9306 0.0210 H 1 <0> 0.1699 27 H8 -0.9284 -0.3777 -0.4254 H 1 <0> 0.0942 28 H9 0.8431 -0.3527 -0.5974 H 1 <0> 0.0910 29 H10 -0.9459 -3.1247 0.4106 H 1 <0> 0.0631 30 H11 0.6197 -2.5952 -0.2777 H 1 <0> 0.0690 31 H12 1.8809 -4.0516 1.1817 H 1 <0> 0.0717 32 H13 0.4325 -5.0538 0.8338 H 1 <0> 0.0773 33 H14 1.0758 -4.4679 3.4155 H 1 <0> 0.0766 34 H15 -0.6401 -4.4230 2.8982 H 1 <0> 0.0735 35 O3 -0.9284 -2.5633 5.0976 O.co2 1 <0> -0.7740 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 26 1 17 9 10 1 18 11 12 1 19 11 27 1 20 11 28 1 21 12 13 2 22 12 14 am 23 14 18 1 24 14 15 1 25 15 16 1 26 15 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 32 1 31 17 18 1 32 17 33 1 33 17 34 1 34 18 19 1 35 18 20 1 36 20 21 2 37 20 35 1 @MOLECULE ZINC03870120 19 19 0 0 0 SMALL USER_CHARGES (2S,3S,4R)-2-(hydroxymethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 2.0625 1.1916 1.2815 C.3 1 <0> 0.0120 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0366 3 H1 1.8424 1.2528 -0.8870 H 1 <0> 0.0833 4 C3 1.1722 3.1016 0.0556 C.3 1 <0> 0.0831 5 H2 0.1262 3.4059 0.0910 H 1 <0> 0.0899 6 C4 1.8931 3.4793 1.3724 C.3 1 <0> 0.0855 7 H3 1.1746 3.5704 2.1870 H 1 <0> 0.0922 8 O1 2.8012 2.3847 1.6231 O.3 1 <0> -0.3507 9 C5 2.6693 4.7864 1.1995 C.3 1 <0> 0.0899 10 O2 3.2908 5.1386 2.4372 O.3 1 <0> -0.5713 11 O3 1.8299 3.6946 -1.0659 O.3 1 <0> -0.5503 12 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5576 13 H4 1.3700 0.9318 2.0821 H 1 <0> 0.0736 14 H5 2.7458 0.3650 1.0866 H 1 <0> 0.1000 15 H6 3.4334 4.6566 0.4332 H 1 <0> 0.0653 16 H7 1.9840 5.5789 0.8987 H 1 <0> 0.0628 17 H8 3.8014 5.9590 2.4014 H 1 <0> 0.3828 18 H9 1.4561 3.4403 -1.9207 H 1 <0> 0.3858 19 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3872 @BOND 1 1 8 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 15 1 16 9 16 1 17 10 17 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC26973597 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0868 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0381 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0588 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0511 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1886 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0556 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1733 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0572 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1009 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0488 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1502 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0585 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7486 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1437 15 O2 4.5139 0.9595 -0.2719 O.2 1 <0> -1.1909 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2021 17 O4 3.9552 0.0289 -2.5885 O.3 1 <0> -1.1861 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.5043 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7204 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1544 21 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2047 22 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2044 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1832 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6918 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1945 26 O11 -3.8304 3.7775 1.0602 O.2 1 <0> -1.1361 27 O12 -2.4166 5.8553 0.8382 O.3 1 <0> -1.0847 28 O13 -3.3464 4.7293 -1.2844 O.3 1 <0> -0.8921 29 O14 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5461 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4941 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3418 32 H8 -4.1469 5.2711 -1.3117 H 1 <0> 0.3905 33 H9 0.0142 0.1421 2.4850 H 1 <0> 0.3634 34 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3333 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 28 32 1 33 29 33 1 34 30 34 1 @MOLECULE ZINC04546585 54 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2136 1.4974 -0.4720 C.3 1 <0> -0.1543 2 C2 -0.2130 -0.0312 -0.5367 C.3 1 <0> -0.1254 3 C3 -1.6172 -0.5553 -0.2291 C.3 1 <0> -0.1221 4 C4 -1.6166 -2.0839 -0.2938 C.3 1 <0> -0.1139 5 C5 -3.0208 -2.6079 0.0137 C.3 1 <0> -0.1027 6 C6 -3.0202 -4.1136 -0.0500 C.2 1 <0> -0.1610 7 C7 -3.4915 -4.8118 0.9532 C.2 1 <0> -0.1486 8 C8 -4.1790 -4.1151 2.0990 C.3 1 <0> -0.0840 9 C9 -5.5387 -4.7275 2.3162 C.2 1 <0> -0.1379 10 C10 -5.8564 -5.2367 3.5017 C.2 1 <0> -0.1321 11 C11 -4.9434 -5.0684 4.6430 C.2 1 <0> -0.1307 12 C12 -5.2133 -5.6590 5.8022 C.2 1 <0> -0.1801 13 C13 -4.2781 -5.4867 6.9713 C.3 1 <0> 0.1416 14 H1 -3.8319 -6.4485 7.2246 H 1 <0> 0.1069 15 C14 -5.0586 -4.9540 8.1746 C.3 1 <0> -0.1258 16 C15 -4.1517 -4.8978 9.3768 C.2 1 <0> -0.1717 17 C16 -4.0326 -3.7839 10.0559 C.2 1 <0> -0.1352 18 C17 -4.9290 -2.6129 9.7459 C.3 1 <0> -0.1043 19 C18 -5.6131 -2.1401 11.0302 C.3 1 <0> -0.0867 20 C19 -6.5232 -0.9512 10.7155 C.3 1 <0> -0.1836 21 C20 -7.1970 -0.4856 11.9805 C.2 1 <0> 0.4877 22 O1 -6.9702 -1.0522 13.0360 O.co2 1 <0> -0.6994 23 O2 -7.9688 0.4576 11.9484 O.co2 1 <0> -0.7092 24 O3 -3.2472 -4.5600 6.6241 O.3 1 <0> -0.5559 25 H2 0.7867 1.8707 -0.6911 H 1 <0> 0.0526 26 H3 -0.9173 1.8918 -1.2051 H 1 <0> 0.0528 27 H4 -0.5108 1.8187 0.5263 H 1 <0> 0.0547 28 H5 0.0841 -0.3525 -1.5350 H 1 <0> 0.0592 29 H6 0.4906 -0.4256 0.1964 H 1 <0> 0.0609 30 H7 -1.9143 -0.2340 0.7692 H 1 <0> 0.0627 31 H8 -2.3208 -0.1608 -0.9622 H 1 <0> 0.0607 32 H9 -1.3194 -2.4052 -1.2921 H 1 <0> 0.0601 33 H10 -0.9129 -2.4783 0.4392 H 1 <0> 0.0625 34 H11 -3.3179 -2.2866 1.0120 H 1 <0> 0.0771 35 H12 -3.7244 -2.2135 -0.7194 H 1 <0> 0.0680 36 H13 -2.6312 -4.6170 -0.9228 H 1 <0> 0.1077 37 H14 -3.3874 -5.8868 0.9590 H 1 <0> 0.1081 38 H15 -3.5813 -4.2272 3.0036 H 1 <0> 0.0841 39 H16 -4.2905 -3.0561 1.8661 H 1 <0> 0.0852 40 H17 -6.2550 -4.7526 1.5083 H 1 <0> 0.1119 41 H18 -6.7847 -5.7740 3.6274 H 1 <0> 0.1129 42 H19 -4.0539 -4.4649 4.5386 H 1 <0> 0.1257 43 H20 -6.1028 -6.2625 5.9066 H 1 <0> 0.1170 44 H21 -5.4302 -3.9536 7.9527 H 1 <0> 0.0840 45 H22 -5.8992 -5.6155 8.3842 H 1 <0> 0.0777 46 H23 -3.5999 -5.7758 9.6785 H 1 <0> 0.1045 47 H24 -3.2920 -3.7048 10.8380 H 1 <0> 0.1069 48 H25 -4.3338 -1.7996 9.3307 H 1 <0> 0.0638 49 H26 -5.6853 -2.9159 9.0218 H 1 <0> 0.0676 50 H27 -6.2083 -2.9534 11.4454 H 1 <0> 0.0585 51 H28 -4.8568 -1.8371 11.7543 H 1 <0> 0.0588 52 H29 -5.9280 -0.1379 10.3003 H 1 <0> 0.0549 53 H30 -7.2795 -1.2543 9.9914 H 1 <0> 0.0540 54 H31 -3.5723 -3.6808 6.3868 H 1 <0> 0.3739 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 2 29 11 42 1 30 12 13 1 31 12 43 1 32 13 14 1 33 13 15 1 34 13 24 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 23 1 53 24 54 1 @MOLECULE ZINC03869357 26 27 0 0 0 SMALL USER_CHARGES (2R,5S,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 1.3191 1.4335 3.1837 C.3 1 <0> -0.1356 2 C2 0.6662 2.4906 2.2909 C.3 1 <0> 0.0398 3 C3 1.5183 2.7720 1.0206 C.3 1 <0> 0.0369 4 H1 1.2400 3.7434 0.6118 H 1 <0> 0.0943 5 N1 1.3067 1.7426 -0.0011 N.am 1 <0> -0.4582 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0736 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1610 8 S1 -0.8468 1.8258 1.4713 S.3 1 <0> -0.2649 9 C5 -0.3707 1.7372 -1.3215 C.3 1 <0> -0.0361 10 H3 -1.0822 2.5593 -1.2436 H 1 <0> 0.2014 11 C6 1.0739 2.1571 -1.2692 C.2 1 <0> 0.4838 12 O1 1.7908 2.6895 -2.0897 O.2 1 <0> -0.4024 13 C7 2.9761 2.7967 1.4020 C.2 1 <0> 0.4793 14 O2 3.6830 1.8502 1.1485 O.co2 1 <0> -0.5966 15 C8 0.3755 3.7752 3.0695 C.3 1 <0> -0.1309 16 H4 2.3027 1.7816 3.4992 H 1 <0> 0.0906 17 H5 0.6952 1.2633 4.0611 H 1 <0> 0.0702 18 H6 1.4247 0.5024 2.6268 H 1 <0> 0.0650 19 H7 -0.9176 1.2734 -3.2513 H 1 <0> 0.4466 20 H8 0.0694 0.1385 -2.5417 H 1 <0> 0.4434 21 H9 -0.1739 4.4692 2.4333 H 1 <0> 0.0676 22 H10 -0.2218 3.5390 3.9501 H 1 <0> 0.0727 23 H11 1.3150 4.2325 3.3796 H 1 <0> 0.1063 24 N2 -0.7091 0.7769 -2.3867 N.4 1 <0> -0.6214 25 H12 -1.5346 0.2359 -2.1036 H 1 <0> 0.4456 26 O3 3.4891 3.8703 2.0232 O.co2 1 <0> -0.7319 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 8 1 6 2 3 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 13 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 2 20 13 14 2 21 13 26 1 22 15 21 1 23 15 22 1 24 15 23 1 25 19 24 1 26 20 24 1 27 24 25 1 @MOLECULE ZINC26973607 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0726 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0753 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0669 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0514 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1825 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0636 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1720 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0641 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0967 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0614 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1564 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0565 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7530 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1476 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.1952 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1906 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1909 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5232 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7204 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1523 21 O7 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2030 22 O8 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2029 23 O9 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1818 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7125 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1954 26 O11 -2.1755 -0.8083 -3.8211 O.2 1 <0> -1.1315 27 O12 0.0522 -0.9561 -4.9962 O.3 1 <0> -1.0796 28 O13 -0.5944 -2.7707 -3.2856 O.3 1 <0> -0.8943 29 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.5463 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5337 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3462 32 H8 -0.9820 -3.3612 -3.9460 H 1 <0> 0.3929 33 H9 -1.2117 3.4046 -0.4523 H 1 <0> 0.3674 34 H10 -1.5985 1.2485 1.2570 H 1 <0> 0.3377 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 28 32 1 33 29 33 1 34 30 34 1 @MOLECULE ZINC03869356 26 27 0 0 0 SMALL USER_CHARGES (2S,5S,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 -0.6528 3.6885 1.6228 C.3 1 <0> -0.1286 2 C2 0.8630 3.6182 1.4268 C.3 1 <0> 0.0168 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> 0.0348 4 H1 0.5242 3.4867 -0.7204 H 1 <0> 0.1258 5 N1 2.5845 3.5284 -0.3519 N.am 1 <0> -0.4741 6 C4 2.9775 4.8623 0.1388 C.3 1 <0> 0.0836 7 H2 3.2040 5.6080 -0.6233 H 1 <0> 0.1652 8 S1 1.5988 5.3137 1.2754 S.3 1 <0> -0.2694 9 C5 4.1855 4.2564 0.8516 C.3 1 <0> -0.0537 10 H3 4.1337 4.2997 1.9395 H 1 <0> 0.1928 11 C6 3.6540 2.9809 0.2553 C.2 1 <0> 0.4743 12 O1 4.0558 1.8377 0.3057 O.2 1 <0> -0.3539 13 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4648 14 O2 2.1185 0.9493 -0.4057 O.co2 1 <0> -0.5895 15 C8 1.5313 2.7903 2.5263 C.3 1 <0> -0.1403 16 H4 -1.0814 2.6939 1.5002 H 1 <0> 0.1127 17 H5 -0.8729 4.0581 2.6243 H 1 <0> 0.0655 18 H6 -1.0838 4.3636 0.8834 H 1 <0> 0.0682 19 H7 6.2440 4.2543 0.8185 H 1 <0> 0.4457 20 H8 5.5484 4.4837 -0.6746 H 1 <0> 0.4423 21 H9 2.6141 2.8428 2.4133 H 1 <0> 0.0377 22 H10 1.2482 3.1858 3.5018 H 1 <0> 0.0752 23 H11 1.2076 1.7525 2.4472 H 1 <0> 0.1033 24 N2 5.4823 4.7079 0.3169 N.4 1 <0> -0.6171 25 H12 5.5611 5.7247 0.4364 H 1 <0> 0.4435 26 O3 0.0780 0.9572 0.4427 O.co2 1 <0> -0.7255 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 8 1 6 2 3 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 13 1 11 5 11 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 9 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 2 20 13 14 2 21 13 26 1 22 15 21 1 23 15 22 1 24 15 23 1 25 19 24 1 26 20 24 1 27 24 25 1 @MOLECULE ZINC03869222 17 17 0 0 0 SMALL USER_CHARGES 4,4-dimethyltetrahydrofuran-2,3-dione @ATOM 1 C1 -1.2790 4.1918 1.2931 C.3 1 <0> -0.1350 2 C2 -0.7967 3.4801 0.0275 C.3 1 <0> -0.1581 3 C3 0.7377 3.3897 0.0127 C.3 1 <0> 0.0608 4 O1 1.0769 1.9804 0.0024 O.3 1 <0> -0.3136 5 C4 -0.0144 1.2085 0.0087 C.2 1 <0> 0.4345 6 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4088 7 C5 -1.2540 2.0356 0.0185 C.2 1 <0> 0.3344 8 O3 -2.3935 1.6352 0.0212 O.2 1 <0> -0.3532 9 C6 -1.3023 4.2074 -1.2200 C.3 1 <0> -0.1354 10 H1 -0.8645 5.1995 1.3236 H 1 <0> 0.0823 11 H2 -2.3676 4.2468 1.2865 H 1 <0> 0.0758 12 H3 -0.9485 3.6363 2.1707 H 1 <0> 0.0665 13 H4 1.1473 3.8647 0.9042 H 1 <0> 0.1127 14 H5 1.1312 3.8739 -0.8811 H 1 <0> 0.1128 15 H6 -0.9881 3.6629 -2.1105 H 1 <0> 0.0664 16 H7 -2.3905 4.2622 -1.1927 H 1 <0> 0.0758 17 H8 -0.8883 5.2154 -1.2457 H 1 <0> 0.0821 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 1 6 2 3 1 7 2 9 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 8 2 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE ZINC04654605 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3929 0.0097 C.ar 1 <0> -0.0710 2 C2 1.1675 2.0983 0.0022 C.ar 1 <0> -0.1312 3 C3 2.3803 1.4240 -0.0135 C.ar 1 <0> 0.1089 4 C4 2.4067 0.0300 -0.0217 C.ar 1 <0> 0.0793 5 C5 1.2240 -0.6832 -0.0142 C.ar 1 <0> -0.0904 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0650 7 C7 -1.2642 -0.7606 0.0100 C.2 1 <0> 0.2061 8 C8 -2.4374 -0.0723 0.0193 C.2 1 <0> -0.3072 9 C9 -3.6621 -0.7810 0.0266 C.2 1 <0> 0.4251 10 O1 -4.7332 -0.1960 0.0347 O.2 1 <0> -0.4558 11 C10 -3.5939 -2.2522 0.0236 C.ar 1 <0> -0.2725 12 C11 -2.3286 -2.8648 0.0138 C.ar 1 <0> 0.1899 13 O2 -1.2147 -2.1022 0.0024 O.3 1 <0> -0.2179 14 C12 -2.2414 -4.2478 0.0107 C.ar 1 <0> -0.1963 15 C13 -3.3956 -5.0161 0.0173 C.ar 1 <0> 0.2499 16 C14 -4.6483 -4.4129 0.0270 C.ar 1 <0> -0.1739 17 C15 -4.7554 -3.0341 0.0298 C.ar 1 <0> 0.2283 18 O3 -5.9772 -2.4433 0.0397 O.3 1 <0> -0.4736 19 C16 -5.8922 -5.2635 0.0341 C.3 1 <0> 0.1540 20 H1 -6.7543 -4.6489 -0.2248 H 1 <0> 0.0842 21 C17 -6.0928 -5.8630 1.4284 C.3 1 <0> 0.1075 22 H2 -6.2424 -5.0613 2.1515 H 1 <0> 0.0714 23 C18 -7.3244 -6.7737 1.4118 C.3 1 <0> 0.0370 24 H3 -8.2117 -6.1829 1.1840 H 1 <0> 0.0726 25 C19 -7.1357 -7.8497 0.3380 C.3 1 <0> 0.0557 26 H4 -8.0310 -8.4687 0.2813 H 1 <0> 0.0642 27 C20 -6.8947 -7.1734 -1.0142 C.3 1 <0> 0.1009 28 H5 -7.7701 -6.5840 -1.2869 H 1 <0> 0.0746 29 O4 -5.7542 -6.3175 -0.9210 O.3 1 <0> -0.3221 30 C21 -6.6459 -8.2411 -2.0815 C.3 1 <0> 0.0910 31 O5 -6.5367 -7.6176 -3.3626 O.3 1 <0> -0.5682 32 O6 -6.0112 -8.6658 0.6722 O.3 1 <0> -0.5249 33 O7 -7.4780 -7.3934 2.6902 O.3 1 <0> -0.5587 34 O8 -4.9393 -6.6244 1.7914 O.3 1 <0> -0.5412 35 O9 -3.3018 -6.3704 0.0138 O.3 1 <0> -0.4602 36 O10 3.5971 -0.6274 -0.0375 O.3 1 <0> -0.4829 37 O11 3.5446 2.1239 -0.0213 O.3 1 <0> -0.4848 38 H6 -0.9593 1.9201 0.0260 H 1 <0> 0.1449 39 H7 1.1515 3.1781 0.0081 H 1 <0> 0.1464 40 H8 1.2430 -1.7630 -0.0213 H 1 <0> 0.1470 41 H9 -2.4341 1.0077 0.0215 H 1 <0> 0.1639 42 H10 -1.2738 -4.7276 0.0028 H 1 <0> 0.1528 43 H11 -6.3374 -2.2700 -0.8408 H 1 <0> 0.4028 44 H12 -5.7210 -8.7718 -1.8557 H 1 <0> 0.0687 45 H13 -7.4767 -8.9466 -2.0903 H 1 <0> 0.0567 46 H14 -6.3781 -8.2361 -4.0888 H 1 <0> 0.3823 47 H15 -6.0946 -9.1217 1.5209 H 1 <0> 0.3741 48 H16 -8.2403 -7.9853 2.7513 H 1 <0> 0.3856 49 H17 -4.9975 -7.0341 2.6654 H 1 <0> 0.3817 50 H18 -3.2683 -6.7646 0.8961 H 1 <0> 0.4045 51 H19 3.9503 -0.8226 0.8413 H 1 <0> 0.3914 52 H20 3.8905 2.3218 0.8598 H 1 <0> 0.3943 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC04228242 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3731 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6466 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4217 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5781 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5181 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.1007 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2523 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4970 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4382 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2527 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4346 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.2993 13 H2 -0.3291 -2.8967 0.5868 H 1 <0> 0.1217 14 C7 0.1184 -3.4844 -1.4629 C.3 1 <0> 0.0374 15 H3 0.8748 -3.1542 -2.1749 H 1 <0> 0.0811 16 C8 0.0131 -5.0259 -1.4609 C.3 1 <0> 0.0467 17 H4 0.7174 -5.4578 -2.1720 H 1 <0> 0.0913 18 C9 0.3881 -5.4260 -0.0168 C.3 1 <0> 0.0896 19 H5 -0.5098 -5.5403 0.5906 H 1 <0> 0.0987 20 O2 1.1896 -4.3289 0.4759 O.3 1 <0> -0.3312 21 C10 1.1986 -6.7237 -0.0170 C.3 1 <0> 0.1395 22 O3 1.4352 -7.1378 1.3301 O.3 1 <0> -0.7497 23 P1 2.2600 -8.4682 1.7065 P.3 1 <0> 2.1248 24 O4 1.6160 -9.7026 0.9881 O.2 1 <0> -1.1868 25 O5 3.7473 -8.3100 1.2403 O.3 1 <0> -1.1838 26 O6 2.2192 -8.6867 3.2573 O.3 1 <0> -1.1645 27 O7 -1.3209 -5.4371 -1.7669 O.3 1 <0> -0.5319 28 O8 -1.1465 -2.8938 -1.7681 O.3 1 <0> -0.5321 29 H6 -0.9679 1.8086 0.0256 H 1 <0> 0.2151 30 H7 3.4080 -3.0200 -0.0463 H 1 <0> 0.2338 31 H8 0.6423 -7.4994 -0.5432 H 1 <0> 0.0631 32 H9 2.1519 -6.5566 -0.5184 H 1 <0> 0.0457 33 H10 -1.6274 -5.1590 -2.6409 H 1 <0> 0.3715 34 H11 -1.4624 -3.0809 -2.6627 H 1 <0> 0.3776 @BOND 1 1 8 2 2 1 2 1 3 1 29 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 30 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 28 1 22 16 17 1 23 16 18 1 24 16 27 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 31 1 30 21 32 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 27 33 1 36 28 34 1 @MOLECULE ZINC03861780 24 25 0 0 0 SMALL USER_CHARGES 1-naphthyl acetate @ATOM 1 C1 -4.2009 5.0449 -1.1670 C.3 1 <0> -0.1453 2 C2 -2.9349 4.2286 -1.1239 C.2 1 <0> 0.4527 3 O1 -2.3238 4.0073 -2.1425 O.2 1 <0> -0.4909 4 O2 -2.4860 3.7472 0.0463 O.3 1 <0> -0.2921 5 C3 -1.2813 3.1197 0.0336 C.ar 1 <0> 0.0909 6 C4 -1.2166 1.7558 -0.0247 C.ar 1 <0> -0.1095 7 C5 0.0099 1.0977 -0.0327 C.ar 1 <0> -0.1066 8 C6 1.1804 1.7926 0.0053 C.ar 1 <0> -0.0974 9 C7 1.1568 3.1966 0.0594 C.ar 1 <0> -0.0432 10 C8 -0.0893 3.8710 0.0736 C.ar 1 <0> -0.0552 11 C9 -0.1131 5.2740 0.1268 C.ar 1 <0> -0.1060 12 C10 1.0582 5.9667 0.1642 C.ar 1 <0> -0.1079 13 C11 2.2841 5.3041 0.1506 C.ar 1 <0> -0.1125 14 C12 2.3456 3.9454 0.0991 C.ar 1 <0> -0.1026 15 H1 -4.6079 5.1376 -0.1601 H 1 <0> 0.0948 16 H2 -3.9807 6.0364 -1.5626 H 1 <0> 0.1095 17 H3 -4.9300 4.5510 -1.8094 H 1 <0> 0.1095 18 H4 -2.1298 1.1804 -0.0601 H 1 <0> 0.1324 19 H5 0.0337 0.0188 -0.0742 H 1 <0> 0.1342 20 H6 2.1235 1.2666 -0.0064 H 1 <0> 0.1351 21 H7 -1.0558 5.8008 0.1375 H 1 <0> 0.1221 22 H8 1.0371 7.0457 0.2047 H 1 <0> 0.1270 23 H9 3.1990 5.8772 0.1811 H 1 <0> 0.1279 24 H10 3.3028 3.4453 0.0884 H 1 <0> 0.1329 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 18 1 12 7 8 ar 13 7 19 1 14 8 9 ar 15 8 20 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 11 12 ar 20 11 21 1 21 12 13 ar 22 12 22 1 23 13 14 ar 24 13 23 1 25 14 24 1 @MOLECULE ZINC04228250 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0899 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1003 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0917 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0951 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0731 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0851 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0841 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0618 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0893 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2130 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1095 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3674 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.3776 14 C7 2.8509 -2.0738 0.2963 C.3 1 <0> 0.0747 15 C8 3.5846 -2.6485 -0.9172 C.3 1 <0> 0.1156 16 H6 3.3901 -3.7188 -0.9862 H 1 <0> 0.0825 17 C9 5.0892 -2.4118 -0.7632 C.3 1 <0> 0.0907 18 H7 5.2807 -1.3444 -0.6533 H 1 <0> 0.0807 19 C10 5.8107 -2.9356 -2.0088 C.3 1 <0> 0.0850 20 H8 5.6603 -4.0120 -2.0917 H 1 <0> 0.0768 21 C11 5.2367 -2.2412 -3.2477 C.3 1 <0> 0.0571 22 H9 5.4312 -1.1704 -3.1879 H 1 <0> 0.0826 23 C12 3.7264 -2.4845 -3.3057 C.3 1 <0> 0.2395 24 H10 3.5338 -3.5526 -3.4062 H 1 <0> 0.0647 25 O3 3.1209 -2.0023 -2.1044 O.3 1 <0> -0.3826 26 O4 3.1751 -1.7932 -4.4283 O.3 1 <0> -0.5420 27 O5 5.8528 -2.7737 -4.4220 O.3 1 <0> -0.5571 28 O6 7.2080 -2.6547 -1.9055 O.3 1 <0> -0.5558 29 O7 5.5657 -3.1040 0.3926 O.3 1 <0> -0.5508 30 O8 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5486 31 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5626 32 O10 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5507 33 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5656 34 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.0742 35 H12 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 36 H13 2.9723 -0.9908 0.3149 H 1 <0> 0.0729 37 H14 3.2667 -2.5018 1.2084 H 1 <0> 0.0819 38 H15 2.2195 -1.9030 -4.5272 H 1 <0> 0.3963 39 H16 5.5362 -2.3786 -5.2459 H 1 <0> 0.3951 40 H17 7.7274 -2.9596 -2.6620 H 1 <0> 0.3950 41 H18 6.5136 -2.9979 0.5516 H 1 <0> 0.3951 42 H19 -0.2092 -4.2863 2.0604 H 1 <0> 0.3868 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3929 44 H21 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3923 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 29 1 30 19 20 1 31 19 21 1 32 19 28 1 33 21 22 1 34 21 23 1 35 21 27 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC13540152 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1843 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0884 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1886 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0701 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0852 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1442 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0648 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1301 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0568 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0803 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5504 12 O2 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7338 13 P1 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1479 14 O3 4.4259 -0.7339 -0.0049 O.2 1 <0> -1.2042 15 O4 4.3314 -0.9362 2.5437 O.3 1 <0> -1.1825 16 O5 3.2000 -2.7013 1.0776 O.3 1 <0> -1.1855 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7282 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.2229 19 O7 3.7364 3.1052 4.0706 O.2 1 <0> -1.1244 20 O8 1.6425 2.8948 5.4623 O.3 1 <0> -1.1164 21 O9 3.5834 1.2446 5.8461 O.3 1 <0> -0.8831 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5403 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7335 24 P3 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2207 25 O12 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1155 26 O13 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1086 27 O14 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8927 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7314 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2081 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1166 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1018 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8910 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0759 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0756 35 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3604 36 H8 3.9940 1.7733 6.5439 H 1 <0> 0.3899 37 H9 -0.2424 1.2490 4.5078 H 1 <0> 0.3637 38 H10 -5.5107 1.6724 1.4519 H 1 <0> 0.3902 39 H11 -2.3209 0.9185 -4.1816 H 1 <0> 0.3917 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 21 36 1 29 22 37 1 30 23 24 1 31 24 25 2 32 24 26 1 33 24 27 1 34 27 38 1 35 28 29 1 36 29 30 2 37 29 31 1 38 29 32 1 39 32 39 1 @MOLECULE ZINC04228251 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0898 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1004 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0913 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0950 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0730 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0854 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0842 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0619 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0888 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2128 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1090 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3676 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.3770 14 C7 2.8509 -2.0738 0.2963 C.3 1 <0> 0.0745 15 C8 3.5846 -2.6485 -0.9172 C.3 1 <0> 0.1059 16 H6 3.3901 -3.7188 -0.9862 H 1 <0> 0.0879 17 C9 5.0892 -2.4118 -0.7632 C.3 1 <0> 0.0949 18 H7 5.2807 -1.3444 -0.6533 H 1 <0> 0.0752 19 C10 5.8107 -2.9356 -2.0088 C.3 1 <0> 0.0850 20 H8 5.6603 -4.0120 -2.0917 H 1 <0> 0.0833 21 C11 5.2367 -2.2412 -3.2477 C.3 1 <0> 0.0588 22 H9 5.4312 -1.1704 -3.1879 H 1 <0> 0.0881 23 C12 3.7264 -2.4845 -3.3057 C.3 1 <0> 0.2272 24 H10 3.3058 -1.9570 -4.1618 H 1 <0> 0.1073 25 O3 3.1209 -2.0023 -2.1044 O.3 1 <0> -0.3719 26 O4 3.4739 -3.8848 -3.4377 O.3 1 <0> -0.5651 27 O5 5.8528 -2.7737 -4.4220 O.3 1 <0> -0.5496 28 O6 7.2080 -2.6547 -1.9055 O.3 1 <0> -0.5624 29 O7 5.5657 -3.1040 0.3926 O.3 1 <0> -0.5518 30 O8 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5484 31 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5628 32 O10 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5511 33 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5658 34 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.0740 35 H12 -0.5289 1.8773 0.9072 H 1 <0> 0.0534 36 H13 2.9723 -0.9908 0.3149 H 1 <0> 0.0704 37 H14 3.2667 -2.5018 1.2084 H 1 <0> 0.0791 38 H15 2.5352 -4.1129 -3.4807 H 1 <0> 0.3888 39 H16 5.5362 -2.3786 -5.2459 H 1 <0> 0.3867 40 H17 7.7274 -2.9596 -2.6620 H 1 <0> 0.3932 41 H18 6.5136 -2.9979 0.5516 H 1 <0> 0.3935 42 H19 -0.2092 -4.2863 2.0604 H 1 <0> 0.3869 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3930 44 H21 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3924 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3824 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 25 1 26 15 17 1 27 17 18 1 28 17 19 1 29 17 29 1 30 19 20 1 31 19 21 1 32 19 28 1 33 21 22 1 34 21 23 1 35 21 27 1 36 23 24 1 37 23 25 1 38 23 26 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC05842416 31 33 0 0 0 SMALL USER_CHARGES 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one @ATOM 1 C1 -2.2905 8.4297 0.0646 C.ar 1 <0> -0.0346 2 C2 -2.2200 9.8052 0.0772 C.ar 1 <0> -0.1658 3 C3 -0.9837 10.4398 0.0688 C.ar 1 <0> 0.1866 4 C4 0.1865 9.6902 0.0535 C.ar 1 <0> -0.2203 5 C5 0.1253 8.3143 0.0461 C.ar 1 <0> -0.0347 6 C6 -1.1160 7.6720 0.0545 C.ar 1 <0> -0.1206 7 C7 -1.1864 6.1986 0.0468 C.2 1 <0> 0.2142 8 C8 -2.4091 5.6021 0.0553 C.2 1 <0> -0.3193 9 C9 -2.4966 4.1901 0.0485 C.2 1 <0> 0.4268 10 O1 -3.5767 3.6218 0.0553 O.2 1 <0> -0.4598 11 C10 -1.2336 3.4326 0.0323 C.ar 1 <0> -0.2710 12 C11 -0.0229 4.1474 0.0245 C.ar 1 <0> 0.1963 13 O2 -0.0417 5.4978 0.0324 O.3 1 <0> -0.2162 14 C12 1.1780 3.4555 0.0094 C.ar 1 <0> -0.1982 15 C13 1.1813 2.0695 0.0019 C.ar 1 <0> 0.2353 16 C14 -0.0164 1.3573 0.0095 C.ar 1 <0> -0.0670 17 C15 -1.2263 2.0330 0.0189 C.ar 1 <0> 0.1963 18 O3 -2.3960 1.3424 0.0203 O.3 1 <0> -0.4562 19 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5041 20 O5 2.3627 1.3994 -0.0134 O.3 1 <0> -0.4914 21 O6 -0.9189 11.7958 0.0751 O.3 1 <0> -0.5038 22 H1 -3.2517 7.9374 0.0666 H 1 <0> 0.1425 23 H2 -3.1270 10.3914 0.0891 H 1 <0> 0.1400 24 H3 1.1452 10.1874 0.0470 H 1 <0> 0.1361 25 H4 1.0352 7.7326 0.0335 H 1 <0> 0.1378 26 H5 -3.3068 6.2024 0.0668 H 1 <0> 0.1608 27 H6 2.1124 3.9971 0.0037 H 1 <0> 0.1569 28 H7 -2.3853 0.2425 0.0097 H 1 <0> 0.4174 29 H8 -0.9429 -0.5670 0.0080 H 1 <0> 0.4250 30 H9 2.3711 0.2994 -0.0194 H 1 <0> 0.4506 31 H10 0.0589 12.2997 0.0685 H 1 <0> 0.4404 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 26 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 27 1 25 15 16 ar 26 15 20 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC04228262 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1447 -1.7750 -1.9390 C.3 1 <0> -0.1279 2 C2 -1.0306 -1.5963 -0.9401 C.2 1 <0> -0.1002 3 C3 -1.1181 -0.5951 -0.0802 C.2 1 <0> -0.1049 4 C4 -0.0776 -0.2974 0.9599 C.3 1 <0> -0.0174 5 C5 0.8288 -1.5135 1.1612 C.3 1 <0> -0.1105 6 C6 1.3119 -1.9940 -0.2127 C.3 1 <0> -0.1229 7 C7 0.1129 -2.5681 -0.9732 C.3 1 <0> -0.0838 8 C8 0.7667 0.8950 0.5059 C.3 1 <0> -0.1397 9 C9 -0.7661 0.0464 2.2823 C.3 1 <0> -0.1392 10 C10 -2.2585 0.2442 -0.1447 C.2 1 <0> -0.0724 11 C11 -3.5024 -0.2879 -0.0124 C.2 1 <0> -0.1378 12 C12 -4.6277 0.5537 0.0125 C.2 1 <0> -0.0420 13 C13 -5.8771 0.0193 0.1454 C.2 1 <0> -0.1554 14 C14 -6.9990 0.8583 0.1702 C.2 1 <0> -0.0625 15 C15 -8.2597 0.3191 0.3043 C.2 1 <0> -0.1623 16 C16 -9.3800 1.1569 0.3291 C.2 1 <0> 0.0206 17 C17 -10.6419 0.6171 0.4633 C.2 1 <0> -0.2794 18 C18 -11.7614 1.4543 0.4880 C.2 1 <0> 0.3582 19 O1 -12.8743 0.9783 0.6064 O.2 1 <0> -0.4775 20 C19 -9.2076 2.6492 0.2090 C.3 1 <0> -0.1490 21 C20 -4.4554 2.0460 -0.1076 C.3 1 <0> -0.1359 22 H1 -1.8877 -2.5776 -2.6302 H 1 <0> 0.0588 23 H2 -3.0659 -2.0284 -1.4144 H 1 <0> 0.0719 24 H3 -2.2864 -0.8482 -2.4950 H 1 <0> 0.0663 25 H4 1.6862 -1.2338 1.7734 H 1 <0> 0.0670 26 H5 0.2693 -2.3100 1.6517 H 1 <0> 0.0648 27 H6 1.7333 -1.1551 -0.7666 H 1 <0> 0.0680 28 H7 2.0680 -2.7686 -0.0846 H 1 <0> 0.0662 29 H8 -0.1964 -3.5059 -0.5118 H 1 <0> 0.0760 30 H9 0.3993 -2.7541 -2.0083 H 1 <0> 0.0727 31 H10 0.1244 1.7657 0.3735 H 1 <0> 0.0542 32 H11 1.5230 1.1128 1.2601 H 1 <0> 0.0582 33 H12 1.2543 0.6561 -0.4392 H 1 <0> 0.0580 34 H13 -1.3036 -0.8277 2.6501 H 1 <0> 0.0551 35 H14 -0.0168 0.3469 3.0147 H 1 <0> 0.0570 36 H15 -1.4684 0.8649 2.1243 H 1 <0> 0.0566 37 H16 -2.1392 1.3064 -0.2991 H 1 <0> 0.1204 38 H17 -3.6259 -1.3573 0.0736 H 1 <0> 0.1211 39 H18 -6.0006 -1.0502 0.2314 H 1 <0> 0.1194 40 H19 -6.8755 1.9278 0.0842 H 1 <0> 0.1263 41 H20 -8.3832 -0.7504 0.3903 H 1 <0> 0.1239 42 H21 -10.7654 -0.4524 0.5493 H 1 <0> 0.1298 43 H22 -11.6379 2.5238 0.4020 H 1 <0> 0.0864 44 H23 -9.2435 2.9357 -0.8420 H 1 <0> 0.0866 45 H24 -10.0090 3.1522 0.7503 H 1 <0> 0.0795 46 H25 -8.2458 2.9390 0.6320 H 1 <0> 0.0774 47 H26 -4.4912 2.3325 -1.1586 H 1 <0> 0.0770 48 H27 -5.2567 2.5490 0.4337 H 1 <0> 0.0716 49 H28 -3.4935 2.3359 0.3154 H 1 <0> 0.0719 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @MOLECULE ZINC04654606 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3929 0.0097 C.ar 1 <0> -0.0709 2 C2 1.1675 2.0983 0.0022 C.ar 1 <0> -0.1310 3 C3 2.3803 1.4240 -0.0135 C.ar 1 <0> 0.1089 4 C4 2.4067 0.0300 -0.0217 C.ar 1 <0> 0.0792 5 C5 1.2240 -0.6832 -0.0142 C.ar 1 <0> -0.0906 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0647 7 C7 -1.2642 -0.7606 0.0100 C.2 1 <0> 0.2054 8 C8 -2.4374 -0.0723 0.0193 C.2 1 <0> -0.3055 9 C9 -3.6621 -0.7810 0.0266 C.2 1 <0> 0.4245 10 O1 -4.7332 -0.1960 0.0347 O.2 1 <0> -0.4520 11 C10 -3.5939 -2.2522 0.0236 C.ar 1 <0> -0.2671 12 C11 -2.3286 -2.8648 0.0138 C.ar 1 <0> 0.1873 13 O2 -1.2147 -2.1022 0.0024 O.3 1 <0> -0.2178 14 C12 -2.2414 -4.2478 0.0107 C.ar 1 <0> -0.1875 15 C13 -3.3956 -5.0161 0.0173 C.ar 1 <0> 0.2182 16 C14 -4.6483 -4.4129 0.0270 C.ar 1 <0> -0.1625 17 C15 -4.7554 -3.0341 0.0298 C.ar 1 <0> 0.2440 18 O3 -5.9772 -2.4433 0.0397 O.3 1 <0> -0.4645 19 C16 -5.8922 -5.2635 0.0341 C.3 1 <0> 0.1536 20 H1 -6.7543 -4.6489 -0.2248 H 1 <0> 0.0813 21 C17 -6.0928 -5.8630 1.4284 C.3 1 <0> 0.1015 22 H2 -5.2134 -6.4447 1.7048 H 1 <0> 0.0721 23 C18 -7.3244 -6.7737 1.4118 C.3 1 <0> 0.0380 24 H3 -8.2117 -6.1829 1.1840 H 1 <0> 0.0763 25 C19 -7.1357 -7.8497 0.3380 C.3 1 <0> 0.0501 26 H4 -8.0310 -8.4687 0.2813 H 1 <0> 0.0726 27 C20 -6.8947 -7.1734 -1.0142 C.3 1 <0> 0.0982 28 H5 -7.7701 -6.5840 -1.2869 H 1 <0> 0.0805 29 O4 -5.7542 -6.3175 -0.9210 O.3 1 <0> -0.3249 30 C21 -6.6459 -8.2411 -2.0815 C.3 1 <0> 0.0905 31 O5 -6.5367 -7.6176 -3.3626 O.3 1 <0> -0.5672 32 O6 -6.0112 -8.6658 0.6722 O.3 1 <0> -0.5405 33 O7 -7.4780 -7.3934 2.6902 O.3 1 <0> -0.5589 34 O8 -6.2875 -4.8118 2.3767 O.3 1 <0> -0.5463 35 O9 -3.3018 -6.3704 0.0138 O.3 1 <0> -0.4648 36 O10 3.5971 -0.6274 -0.0375 O.3 1 <0> -0.4830 37 O11 3.5446 2.1239 -0.0213 O.3 1 <0> -0.4848 38 H6 -0.9593 1.9201 0.0260 H 1 <0> 0.1451 39 H7 1.1515 3.1781 0.0081 H 1 <0> 0.1465 40 H8 1.2430 -1.7630 -0.0213 H 1 <0> 0.1468 41 H9 -2.4341 1.0077 0.0215 H 1 <0> 0.1645 42 H10 -1.2738 -4.7276 0.0028 H 1 <0> 0.1544 43 H11 -6.3374 -2.2700 -0.8408 H 1 <0> 0.4003 44 H12 -5.7210 -8.7718 -1.8557 H 1 <0> 0.0686 45 H13 -7.4767 -8.9466 -2.0903 H 1 <0> 0.0591 46 H14 -6.3781 -8.2361 -4.0888 H 1 <0> 0.3832 47 H15 -6.0946 -9.1217 1.5209 H 1 <0> 0.3807 48 H16 -8.2403 -7.9853 2.7513 H 1 <0> 0.3856 49 H17 -6.4212 -5.1199 3.2835 H 1 <0> 0.3863 50 H18 -3.2683 -6.7646 0.8961 H 1 <0> 0.3955 51 H19 3.9503 -0.8226 0.8413 H 1 <0> 0.3914 52 H20 3.8905 2.3218 0.8598 H 1 <0> 0.3943 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC04228265 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0160 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2056 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2283 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2094 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0353 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1712 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5506 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5615 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6803 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0747 11 H1 -3.2516 -2.3197 -0.5676 H 1 <0> 0.0764 12 C9 -2.2758 -4.2399 -0.6078 C.3 1 <0> -0.0818 13 C10 -1.9084 -4.0824 -2.0846 C.3 1 <0> -0.1769 14 C11 -1.6854 -5.4422 -2.6946 C.2 1 <0> 0.4913 15 O2 -1.8089 -6.4445 -2.0115 O.co2 1 <0> -0.6983 16 O3 -1.3815 -5.5401 -3.8713 O.co2 1 <0> -0.7206 17 C12 -2.9829 -3.0182 1.4310 C.2 1 <0> 0.4983 18 O4 -4.1770 -3.0939 1.6654 O.co2 1 <0> -0.7035 19 O5 -2.1777 -3.0709 2.3450 O.co2 1 <0> -0.6991 20 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.7367 21 C13 4.8542 1.4162 -0.0371 C.3 1 <0> 0.1821 22 C14 5.9850 2.4124 -0.0431 C.2 1 <0> 0.0760 23 N3 5.7146 3.6712 -0.0289 N.2 1 <0> -0.3921 24 C15 6.6956 4.6162 -0.0691 C.2 1 <0> -0.2044 25 C16 6.4246 5.9700 0.2141 C.2 1 <0> 0.5743 26 O6 5.2957 6.3359 0.4968 O.2 1 <0> -0.5073 27 N4 7.4467 6.8524 0.1649 N.am 1 <0> -0.6583 28 H2 7.2835 7.7894 0.3555 H 1 <0> 0.4147 29 C17 8.7034 6.4358 -0.1496 C.2 1 <0> 0.6700 30 N5 8.9694 5.1728 -0.4207 N.2 1 <0> -0.6109 31 C18 8.0088 4.2519 -0.3963 C.2 1 <0> 0.4595 32 N6 8.2645 2.9272 -0.6977 N.pl3 1 <0> -0.7018 33 C19 7.4066 1.9124 -0.0595 C.3 1 <0> 0.1338 34 N7 9.7191 7.3529 -0.1862 N.pl3 1 <0> -0.8144 35 H3 -0.9590 1.9215 0.0260 H 1 <0> 0.1316 36 H4 1.1522 3.1764 0.0078 H 1 <0> 0.1202 37 H5 3.3474 -0.4995 -0.0326 H 1 <0> 0.1219 38 H6 1.2416 -1.7634 -0.0204 H 1 <0> 0.1271 39 H7 -0.3974 -2.5806 -0.0078 H 1 <0> 0.3900 40 H8 -1.4645 -4.7448 -0.0833 H 1 <0> 0.0595 41 H9 -3.1876 -4.8309 -0.5212 H 1 <0> 0.0710 42 H10 -2.7197 -3.5775 -2.6090 H 1 <0> 0.0524 43 H11 -0.9966 -3.4914 -2.1711 H 1 <0> 0.0520 44 H12 3.5606 3.0997 -0.0161 H 1 <0> 0.4130 45 H13 4.9299 0.7860 0.8490 H 1 <0> 0.0824 46 H14 4.9126 0.7950 -0.9309 H 1 <0> 0.0801 47 H15 8.9805 2.6766 -1.3022 H 1 <0> 0.4168 48 H16 7.7427 1.7364 0.9623 H 1 <0> 0.0803 49 H17 7.4595 0.9832 -0.6268 H 1 <0> 0.1098 50 H18 9.5381 8.2853 0.0106 H 1 <0> 0.4176 51 H19 10.6199 7.0703 -0.4089 H 1 <0> 0.4300 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 39 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 40 1 22 12 41 1 23 13 14 1 24 13 42 1 25 13 43 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 44 1 32 21 22 1 33 21 45 1 34 21 46 1 35 22 33 1 36 22 23 2 37 23 24 1 38 24 31 2 39 24 25 1 40 25 26 2 41 25 27 am 42 27 28 1 43 27 29 1 44 29 30 2 45 29 34 1 46 30 31 1 47 31 32 1 48 32 33 1 49 32 47 1 50 33 48 1 51 33 49 1 52 34 50 1 53 34 51 1 @MOLECULE ZINC01081581 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3665 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5917 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5103 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1081 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3067 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5607 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4713 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2674 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4629 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3089 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1141 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1944 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0823 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0836 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0886 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.0993 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3543 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.0858 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.5653 20 O3 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5532 21 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8163 22 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2065 23 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2232 24 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.1055 25 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0921 26 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0715 27 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0588 28 H10 2.0996 -7.9235 1.4072 H 1 <0> 0.3863 29 H11 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3900 30 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4114 31 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4195 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 25 1 21 13 14 1 22 13 15 1 23 13 20 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC12496631 51 54 0 0 0 SMALL USER_CHARGES (6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.8973 3.1065 1.1694 C.3 1 <0> -0.1355 2 C2 -0.7443 1.5857 1.2390 C.3 1 <0> -0.0471 3 C3 0.0179 1.0897 0.0251 C.3 1 <0> -0.1023 4 C4 -0.7173 1.6117 -1.2194 C.3 1 <0> -0.1237 5 C5 -2.1732 1.1561 -1.2474 C.3 1 <0> -0.0587 6 H1 -2.2079 0.0727 -1.3617 H 1 <0> 0.0723 7 C6 -2.9102 1.5326 0.0478 C.3 1 <0> -0.0751 8 H2 -2.9435 2.6173 0.1499 H 1 <0> 0.1007 9 C7 -2.1451 0.9139 1.2034 C.3 1 <0> -0.0835 10 H3 -2.0605 -0.1643 1.0677 H 1 <0> 0.0764 11 C8 -2.6783 1.2351 2.6041 C.3 1 <0> -0.1136 12 C9 -1.4376 1.0053 3.5096 C.3 1 <0> -0.1514 13 C10 -0.1952 1.1794 2.6010 C.3 1 <0> 0.1373 14 C11 0.5717 -0.1401 2.4931 C.3 1 <0> -0.1749 15 O1 0.6557 2.2049 3.1169 O.3 1 <0> -0.5539 16 C12 -4.3339 0.9740 0.0085 C.3 1 <0> -0.1098 17 C13 -5.1145 1.6350 -1.1321 C.3 1 <0> 0.1368 18 H4 -6.0990 1.1754 -1.2198 H 1 <0> 0.0715 19 C14 -4.3365 1.4289 -2.4183 C.2 1 <0> -0.0674 20 C15 -4.9597 0.9122 -3.4684 C.2 1 <0> -0.2121 21 C16 -4.2327 0.6661 -4.7233 C.2 1 <0> 0.4057 22 O2 -4.8092 0.2259 -5.7003 O.2 1 <0> -0.4556 23 C17 -2.7912 0.9641 -4.7701 C.2 1 <0> -0.2196 24 C18 -2.2027 1.4680 -3.7134 C.2 1 <0> -0.0648 25 C19 -2.8862 1.8112 -2.4341 C.3 1 <0> -0.0063 26 C20 -2.8003 3.3276 -2.2496 C.3 1 <0> -0.1517 27 O3 -5.2563 3.0331 -0.8727 O.3 1 <0> -0.5484 28 H5 -1.3878 3.3799 0.2352 H 1 <0> 0.0613 29 H6 -1.4998 3.4499 2.0102 H 1 <0> 0.0550 30 H7 0.0869 3.5730 1.2131 H 1 <0> 0.0603 31 H8 0.0341 -0.0002 0.0168 H 1 <0> 0.0653 32 H9 1.0371 1.4757 0.0435 H 1 <0> 0.0683 33 H10 -0.6857 2.7013 -1.2200 H 1 <0> 0.0775 34 H11 -0.2128 1.2413 -2.1118 H 1 <0> 0.0645 35 H12 -3.0112 2.2714 2.6617 H 1 <0> 0.0724 36 H13 -3.4850 0.5541 2.8752 H 1 <0> 0.0661 37 H14 -1.4194 1.7415 4.3132 H 1 <0> 0.0720 38 H15 -1.4590 -0.0022 3.9250 H 1 <0> 0.0683 39 H16 -0.0856 -0.9105 2.0897 H 1 <0> 0.0659 40 H17 1.4277 -0.0098 1.8310 H 1 <0> 0.0653 41 H18 0.9193 -0.4403 3.4816 H 1 <0> 0.0561 42 H19 1.0037 2.0201 4.0000 H 1 <0> 0.3732 43 H20 -4.8312 1.1808 0.9561 H 1 <0> 0.0817 44 H21 -4.2968 -0.1032 -0.1538 H 1 <0> 0.0781 45 H22 -6.0102 0.6702 -3.4019 H 1 <0> 0.1373 46 H23 -2.2250 0.7585 -5.6665 H 1 <0> 0.1400 47 H24 -1.1419 1.6567 -3.7874 H 1 <0> 0.1254 48 H25 -1.7539 3.6315 -2.2215 H 1 <0> 0.0684 49 H26 -3.3006 3.8237 -3.0813 H 1 <0> 0.0558 50 H27 -3.2853 3.6079 -1.3145 H 1 <0> 0.0951 51 H28 -5.7245 3.5164 -1.5672 H 1 <0> 0.3811 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 1 29 13 15 1 30 14 39 1 31 14 40 1 32 14 41 1 33 15 42 1 34 16 17 1 35 16 43 1 36 16 44 1 37 17 18 1 38 17 19 1 39 17 27 1 40 19 25 1 41 19 20 2 42 20 21 1 43 20 45 1 44 21 22 2 45 21 23 1 46 23 24 2 47 23 46 1 48 24 25 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 @MOLECULE ZINC04228283 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.6007 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0474 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1635 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4998 5 O1 -1.8681 -1.0702 -0.9781 O.co2 1 <0> -0.6601 6 O2 -2.0991 -0.4032 1.0122 O.co2 1 <0> -0.6199 7 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6257 8 S1 1.6831 2.1537 -0.0024 S.o2 1 <0> 2.4498 9 O3 1.6806 3.5746 0.0052 O.2 1 <0> -0.9022 10 O4 2.4804 1.4257 0.9215 O.2 1 <0> -0.9118 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1570 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1922 13 H4 0.7033 -1.4867 -1.2121 H 1 <0> 0.4493 14 H5 0.2017 -0.1436 -2.0240 H 1 <0> 0.4386 15 H6 2.1663 1.8178 -1.2119 H 1 <0> -0.3854 16 H7 1.6363 -0.1286 -1.2138 H 1 <0> 0.4030 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 7 14 1 12 7 16 1 13 8 9 2 14 8 10 2 15 8 15 1 @MOLECULE ZINC12496636 56 56 0 0 0 SMALL USER_CHARGES (Z)-7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 6.6055 2.7882 3.4643 C.3 1 <0> -0.1529 2 C2 5.6818 3.2175 2.3227 C.3 1 <0> -0.1273 3 C3 4.4493 2.3114 2.2956 C.3 1 <0> -0.1191 4 C4 3.5255 2.7407 1.1540 C.3 1 <0> -0.1198 5 C5 2.2931 1.8345 1.1270 C.3 1 <0> -0.1434 6 C6 1.3693 2.2639 -0.0146 C.3 1 <0> 0.1331 7 H1 1.9268 2.2675 -0.9513 H 1 <0> 0.1083 8 C7 0.2175 1.2977 -0.1192 C.2 1 <0> -0.1869 9 C8 -1.0147 1.7403 -0.0762 C.2 1 <0> -0.1396 10 C9 -2.1665 0.7749 -0.1870 C.3 1 <0> -0.0484 11 H2 -1.7933 -0.2461 -0.2675 H 1 <0> 0.0948 12 C10 -3.0923 0.9087 1.0412 C.3 1 <0> 0.1105 13 H3 -2.5530 1.3456 1.8817 H 1 <0> 0.0784 14 C11 -4.2105 1.8644 0.5558 C.3 1 <0> -0.2104 15 C12 -4.4238 1.4333 -0.8912 C.2 1 <0> 0.3865 16 O1 -5.4692 1.3569 -1.4909 O.2 1 <0> -0.4284 17 C13 -3.0319 1.1208 -1.4119 C.3 1 <0> -0.1257 18 H4 -3.0489 0.3418 -2.0387 H 1 <0> 0.0892 19 C14 -2.4559 2.3421 -2.1313 C.3 1 <0> -0.0805 20 C15 -3.2378 2.5962 -3.3943 C.2 1 <0> -0.1852 21 C16 -3.7366 3.7848 -3.6279 C.2 1 <0> -0.1309 22 C17 -3.3788 4.9417 -2.7310 C.3 1 <0> -0.1047 23 C18 -2.8361 6.0947 -3.5778 C.3 1 <0> -0.0906 24 C19 -2.4728 7.2693 -2.6672 C.3 1 <0> -0.1571 25 C20 -1.9382 8.4049 -3.5012 C.2 1 <0> 0.4578 26 O2 -1.8562 8.2869 -4.7009 O.co2 1 <0> -0.6422 27 O3 -3.6384 -0.3623 1.3994 O.3 1 <0> -0.5612 28 O4 0.8679 3.5763 0.2463 O.3 1 <0> -0.5504 29 H5 6.9174 1.7552 3.3103 H 1 <0> 0.0518 30 H6 7.4836 3.4338 3.4835 H 1 <0> 0.0527 31 H7 6.0737 2.8698 4.4122 H 1 <0> 0.0524 32 H8 6.2136 3.1360 1.3747 H 1 <0> 0.0609 33 H9 5.3699 4.2506 2.4766 H 1 <0> 0.0626 34 H10 3.9175 2.3929 3.2436 H 1 <0> 0.0592 35 H11 4.7612 1.2783 2.1417 H 1 <0> 0.0583 36 H12 4.0574 2.6591 0.2061 H 1 <0> 0.0620 37 H13 3.2137 3.7737 1.3079 H 1 <0> 0.0711 38 H14 1.7612 1.9161 2.0749 H 1 <0> 0.0651 39 H15 2.6049 0.8015 0.9731 H 1 <0> 0.0703 40 H16 0.4079 0.2409 -0.2341 H 1 <0> 0.1159 41 H17 -1.2051 2.7972 0.0388 H 1 <0> 0.1267 42 H18 -3.9019 2.8113 0.6456 H 1 <0> 0.1060 43 H19 -5.1202 1.7214 1.1390 H 1 <0> 0.0912 44 H20 -2.5247 3.2134 -1.4799 H 1 <0> 0.0853 45 H21 -1.4113 2.1572 -2.3817 H 1 <0> 0.0859 46 H22 -3.3870 1.7984 -4.1068 H 1 <0> 0.1062 47 H23 -4.4042 3.9355 -4.4634 H 1 <0> 0.1083 48 H24 -4.2672 5.2728 -2.1932 H 1 <0> 0.0642 49 H25 -2.6183 4.6261 -2.0168 H 1 <0> 0.0710 50 H26 -1.9477 5.7636 -4.1156 H 1 <0> 0.0608 51 H27 -3.5966 6.4103 -4.2920 H 1 <0> 0.0596 52 H28 -3.3612 7.6003 -2.1294 H 1 <0> 0.0609 53 H29 -1.7123 6.9536 -1.9530 H 1 <0> 0.0628 54 H30 -4.2278 -0.3354 2.1655 H 1 <0> 0.3820 55 H31 0.3603 3.6476 1.0663 H 1 <0> 0.3725 56 O5 -1.5532 9.5475 -2.9114 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 2 41 20 46 1 42 21 22 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 52 1 52 24 53 1 53 25 26 2 54 25 56 1 55 27 54 1 56 28 55 1 @MOLECULE ZINC00370776 26 27 0 0 0 SMALL USER_CHARGES (2R)-3-(6-aminopurin-9-yl)propane-1,2-diol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3494 2 N1 -0.0158 1.3165 0.0093 N.ar 1 <0> -0.5496 3 C2 1.1114 2.0201 0.0023 C.ar 1 <0> 0.4565 4 C3 2.3337 1.3264 -0.0131 C.ar 1 <0> -0.1016 5 C4 2.2992 -0.0780 -0.0203 C.ar 1 <0> 0.2923 6 N2 1.1220 -0.6953 -0.0124 N.ar 1 <0> -0.5416 7 N3 3.6082 -0.4886 -0.0350 N.pl3 1 <0> -0.4674 8 C5 4.3873 0.6301 -0.0364 C.2 1 <0> 0.2743 9 N4 3.6376 1.6938 -0.0236 N.2 1 <0> -0.4682 10 C6 4.0819 -1.8748 -0.0474 C.3 1 <0> 0.0824 11 C7 4.1143 -2.3898 -1.4878 C.3 1 <0> 0.0919 12 H1 3.1314 -2.2623 -1.9414 H 1 <0> 0.1135 13 C8 4.4887 -3.8733 -1.4906 C.3 1 <0> 0.0492 14 O1 4.4057 -4.3830 -2.8231 O.3 1 <0> -0.5612 15 O2 5.0833 -1.6525 -2.2356 O.3 1 <0> -0.5437 16 N5 1.0826 3.4036 0.0095 N.pl3 1 <0> -0.7512 17 H2 -0.9374 -0.5367 0.0078 H 1 <0> 0.2095 18 H3 5.4672 0.6331 -0.0467 H 1 <0> 0.2244 19 H4 5.0848 -1.9199 0.3772 H 1 <0> 0.1070 20 H5 3.4084 -2.4942 0.5449 H 1 <0> 0.1094 21 H6 5.5066 -3.9919 -1.1191 H 1 <0> 0.0543 22 H7 3.8010 -4.4229 -0.8479 H 1 <0> 0.0608 23 H8 4.6303 -5.3203 -2.9004 H 1 <0> 0.3847 24 H9 5.9832 -1.7203 -1.8880 H 1 <0> 0.3736 25 H10 0.5968 3.7311 -0.8009 H 1 <0> 0.3678 26 H11 1.9123 3.9061 0.0043 H 1 <0> 0.3832 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 3 4 ar 6 3 16 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 18 1 15 10 11 1 16 10 19 1 17 10 20 1 18 11 12 1 19 11 13 1 20 11 15 1 21 13 14 1 22 13 21 1 23 13 22 1 24 14 23 1 25 15 24 1 26 16 25 1 27 16 26 1 @MOLECULE ZINC04654607 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1425 1.3199 0.6432 C.ar 1 <0> -0.0709 2 C2 1.3369 2.0051 0.7075 C.ar 1 <0> -0.1311 3 C3 2.5393 1.3125 0.6981 C.ar 1 <0> 0.1091 4 C4 2.5451 -0.0798 0.6237 C.ar 1 <0> 0.0792 5 C5 1.3522 -0.7729 0.5590 C.ar 1 <0> -0.0905 6 C6 0.1407 -0.0752 0.5689 C.ar 1 <0> -0.0651 7 C7 -1.1363 -0.8103 0.5001 C.2 1 <0> 0.2060 8 C8 -2.2988 -0.1039 0.5050 C.2 1 <0> -0.3067 9 C9 -3.5336 -0.7918 0.4390 C.2 1 <0> 0.4244 10 O1 -4.5954 -0.1902 0.4410 O.2 1 <0> -0.4540 11 C10 -3.4873 -2.2621 0.3674 C.ar 1 <0> -0.2708 12 C11 -2.2318 -2.8943 0.3685 C.ar 1 <0> 0.1881 13 O2 -1.1068 -2.1506 0.4294 O.3 1 <0> -0.2180 14 C12 -2.1652 -4.2769 0.3017 C.ar 1 <0> -0.1929 15 C13 -3.3304 -5.0254 0.2344 C.ar 1 <0> 0.2418 16 C14 -4.5735 -4.4027 0.2331 C.ar 1 <0> -0.1744 17 C15 -4.6600 -3.0240 0.2988 C.ar 1 <0> 0.2302 18 O3 -5.8725 -2.4143 0.2982 O.3 1 <0> -0.4695 19 C16 -5.8297 -5.2320 0.1595 C.3 1 <0> 0.1545 20 H1 -6.6873 -4.6180 0.4342 H 1 <0> 0.1020 21 C17 -6.0128 -5.7558 -1.2673 C.3 1 <0> 0.0883 22 H2 -6.1366 -4.9157 -1.9506 H 1 <0> 0.0709 23 C18 -7.2579 -6.6465 -1.3201 C.3 1 <0> 0.0395 24 H3 -7.3627 -7.0678 -2.3199 H 1 <0> 0.0681 25 C19 -7.1055 -7.7791 -0.3002 C.3 1 <0> 0.0527 26 H4 -6.2519 -8.4005 -0.5707 H 1 <0> 0.0884 27 C20 -6.8802 -7.1772 1.0893 C.3 1 <0> 0.1111 28 H5 -6.7285 -7.9786 1.8124 H 1 <0> 0.1162 29 O4 -5.7255 -6.3358 1.0612 O.3 1 <0> -0.3433 30 C21 -8.1036 -6.3514 1.4922 C.3 1 <0> 0.0322 31 O5 -7.9601 -5.9166 2.8458 O.3 1 <0> -0.5706 32 O6 -8.2919 -8.5756 -0.2902 O.3 1 <0> -0.5577 33 O7 -8.4151 -5.8695 -1.0050 O.3 1 <0> -0.5505 34 O8 -4.8640 -6.5157 -1.6482 O.3 1 <0> -0.5173 35 O9 -3.2568 -6.3794 0.1687 O.3 1 <0> -0.4571 36 O10 3.7254 -0.7554 0.6143 O.3 1 <0> -0.4831 37 O11 3.7136 1.9925 0.7612 O.3 1 <0> -0.4849 38 H6 -0.7920 1.8613 0.6548 H 1 <0> 0.1450 39 H7 1.3369 3.0836 0.7649 H 1 <0> 0.1465 40 H8 1.3552 -1.8513 0.5006 H 1 <0> 0.1468 41 H9 -2.2794 0.9746 0.5592 H 1 <0> 0.1641 42 H10 -1.2052 -4.7717 0.3016 H 1 <0> 0.1531 43 H11 -6.2011 -2.1933 -0.5840 H 1 <0> 0.4010 44 H12 -8.1871 -5.4831 0.8386 H 1 <0> 0.0843 45 H13 -9.0011 -6.9630 1.4002 H 1 <0> 0.0582 46 H14 -8.7012 -5.3863 3.1692 H 1 <0> 0.3795 47 H15 -8.4980 -8.9848 -1.1418 H 1 <0> 0.3832 48 H16 -9.2416 -6.3713 -1.0197 H 1 <0> 0.3874 49 H17 -4.9118 -6.8789 -2.5431 H 1 <0> 0.3714 50 H18 -3.2581 -6.8157 1.0317 H 1 <0> 0.3990 51 H19 4.0467 -0.9980 1.4935 H 1 <0> 0.3916 52 H20 4.0334 2.1425 1.6614 H 1 <0> 0.3945 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC27646086 63 62 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z)-20-hydroxy-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide @ATOM 1 C1 1.6704 -0.7106 -2.4609 C.3 1 <0> -0.1178 2 C2 1.1642 0.0951 -1.2627 C.3 1 <0> -0.1135 3 C3 1.4787 -0.6609 0.0297 C.3 1 <0> -0.1027 4 C4 0.9800 0.1326 1.2099 C.2 1 <0> -0.1606 5 C5 0.2026 -0.4342 2.0989 C.2 1 <0> -0.1543 6 C6 -0.0603 -1.9167 2.0341 C.3 1 <0> -0.0846 7 C7 0.2658 -2.5434 3.3653 C.2 1 <0> -0.1532 8 C8 -0.6188 -3.2986 3.9680 C.2 1 <0> -0.1535 9 C9 -1.8950 -3.6754 3.2605 C.3 1 <0> -0.0847 10 C10 -2.0561 -5.1736 3.2791 C.2 1 <0> -0.1539 11 C11 -3.1634 -5.7078 3.7315 C.2 1 <0> -0.1528 12 C12 -4.3410 -4.8296 4.0679 C.3 1 <0> -0.0843 13 C13 -5.5641 -5.3304 3.3439 C.2 1 <0> -0.1545 14 C14 -6.6597 -5.5922 4.0125 C.2 1 <0> -0.1584 15 C15 -6.7526 -5.2394 5.4747 C.3 1 <0> -0.1022 16 C16 -8.0167 -4.4133 5.7207 C.3 1 <0> -0.0992 17 C17 -8.1110 -4.0551 7.2052 C.3 1 <0> -0.1408 18 C18 -9.3561 -3.2414 7.4475 C.2 1 <0> 0.5106 19 O1 -10.0952 -2.9743 6.5238 O.2 1 <0> -0.5461 20 N1 -9.6482 -2.8105 8.6907 N.am 1 <0> -0.7381 21 C19 -10.8586 -2.0195 8.9262 C.3 1 <0> 0.1199 22 C20 -10.9529 -1.6613 10.4107 C.3 1 <0> 0.0740 23 O2 -9.8660 -0.8034 10.7637 O.3 1 <0> -0.6015 24 C21 1.3560 0.0455 -3.7534 C.3 1 <0> -0.1221 25 C22 1.8622 -0.7602 -4.9515 C.3 1 <0> 0.0835 26 O3 1.5685 -0.0541 -6.1587 O.3 1 <0> -0.6058 27 H1 2.7578 -0.8525 -2.3743 H 1 <0> 0.0642 28 H2 1.1730 -1.6915 -2.4797 H 1 <0> 0.0639 29 H3 1.6616 1.0761 -1.2440 H 1 <0> 0.0639 30 H4 0.0768 0.2369 -1.3492 H 1 <0> 0.0643 31 H5 0.9814 -1.6419 0.0109 H 1 <0> 0.0768 32 H6 2.5661 -0.8027 0.1163 H 1 <0> 0.0695 33 H7 1.2688 1.1878 1.3248 H 1 <0> 0.1109 34 H8 -0.2583 0.1719 2.8927 H 1 <0> 0.1105 35 H9 -1.1201 -2.0911 1.7965 H 1 <0> 0.0838 36 H10 0.5695 -2.3670 1.2527 H 1 <0> 0.0845 37 H11 1.2466 -2.3667 3.8309 H 1 <0> 0.1112 38 H12 -0.4301 -3.6577 4.9905 H 1 <0> 0.1114 39 H13 -2.7495 -3.2083 3.7721 H 1 <0> 0.0842 40 H14 -1.8544 -3.3239 2.2190 H 1 <0> 0.0839 41 H15 -1.2439 -5.8187 2.9128 H 1 <0> 0.1112 42 H16 -3.2336 -6.7973 3.8658 H 1 <0> 0.1113 43 H17 -4.5204 -4.8566 5.1528 H 1 <0> 0.0844 44 H18 -4.1283 -3.7961 3.7570 H 1 <0> 0.0836 45 H19 -5.5369 -5.4761 2.2539 H 1 <0> 0.1107 46 H20 -7.5119 -6.0696 3.5067 H 1 <0> 0.1119 47 H21 -6.7953 -6.1618 6.0724 H 1 <0> 0.0704 48 H22 -5.8689 -4.6534 5.7674 H 1 <0> 0.0772 49 H23 -7.9740 -3.4909 5.1229 H 1 <0> 0.0708 50 H24 -8.9004 -4.9993 5.4280 H 1 <0> 0.0703 51 H25 -8.1537 -4.9775 7.8029 H 1 <0> 0.0933 52 H26 -7.2273 -3.4691 7.4979 H 1 <0> 0.0936 53 H27 -8.9778 -3.0527 9.5285 H 1 <0> 0.4238 54 H28 -10.8159 -1.0971 8.3284 H 1 <0> 0.0719 55 H29 -11.7423 -2.6055 8.6335 H 1 <0> 0.0800 56 H30 -11.9050 -1.1452 10.6036 H 1 <0> 0.0587 57 H31 -10.9054 -2.5803 11.0134 H 1 <0> 0.0497 58 H32 -9.7661 -0.4389 11.7967 H 1 <0> 0.4131 59 H33 0.2686 0.1874 -3.8399 H 1 <0> 0.0688 60 H34 1.8534 1.0264 -3.7346 H 1 <0> 0.0687 61 H35 2.9496 -0.9020 -4.8649 H 1 <0> 0.0405 62 H36 1.3649 -1.7412 -4.9702 H 1 <0> 0.0406 63 H37 1.8590 -0.4808 -7.1300 H 1 <0> 0.4090 @BOND 1 1 2 1 2 1 24 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 2 12 4 33 1 13 5 6 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 2 19 7 37 1 20 8 9 1 21 8 38 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 2 26 10 41 1 27 11 12 1 28 11 42 1 29 12 13 1 30 12 43 1 31 12 44 1 32 13 14 2 33 13 45 1 34 14 15 1 35 14 46 1 36 15 16 1 37 15 47 1 38 15 48 1 39 16 17 1 40 16 49 1 41 16 50 1 42 17 18 1 43 17 51 1 44 17 52 1 45 18 19 2 46 18 20 am 47 20 21 1 48 20 53 1 49 21 22 1 50 21 54 1 51 21 55 1 52 22 23 1 53 22 56 1 54 22 57 1 55 23 58 1 56 24 25 1 57 24 59 1 58 24 60 1 59 25 26 1 60 25 61 1 61 25 62 1 62 26 63 1 @MOLECULE ZINC00370772 26 27 0 0 0 SMALL USER_CHARGES (2S)-3-(6-aminopurin-9-yl)propane-1,2-diol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3494 2 N1 -0.0158 1.3165 0.0093 N.ar 1 <0> -0.5507 3 C2 1.1114 2.0201 0.0023 C.ar 1 <0> 0.4564 4 C3 2.3337 1.3264 -0.0131 C.ar 1 <0> -0.1069 5 C4 2.2991 -0.0781 -0.0208 C.ar 1 <0> 0.3065 6 N2 1.1220 -0.6954 -0.0128 N.ar 1 <0> -0.5346 7 N3 3.6082 -0.4886 -0.0358 N.pl3 1 <0> -0.4690 8 C5 4.3872 0.6300 -0.0370 C.2 1 <0> 0.2613 9 N4 3.6375 1.6938 -0.0237 N.2 1 <0> -0.4658 10 C6 4.0819 -1.8748 -0.0483 C.3 1 <0> 0.0810 11 C7 4.1138 -2.3899 -1.4887 C.3 1 <0> 0.0918 12 H1 4.7164 -1.7191 -2.1011 H 1 <0> 0.1100 13 C8 4.7251 -3.7922 -1.5154 C.3 1 <0> 0.0481 14 O1 4.8622 -4.2263 -2.8699 O.3 1 <0> -0.5612 15 O2 2.7827 -2.4405 -2.0061 O.3 1 <0> -0.5385 16 N5 1.0826 3.4037 0.0095 N.pl3 1 <0> -0.7520 17 H2 -0.9374 -0.5367 0.0081 H 1 <0> 0.2084 18 H3 5.4671 0.6331 -0.0475 H 1 <0> 0.2254 19 H4 5.0849 -1.9199 0.3760 H 1 <0> 0.1115 20 H5 3.4085 -2.4942 0.5442 H 1 <0> 0.1030 21 H6 5.7056 -3.7703 -1.0398 H 1 <0> 0.0587 22 H7 4.0754 -4.4821 -0.9768 H 1 <0> 0.0544 23 H8 5.2444 -5.1097 -2.9631 H 1 <0> 0.3844 24 H9 2.1893 -3.0200 -1.5090 H 1 <0> 0.3784 25 H10 0.5968 3.7312 -0.8009 H 1 <0> 0.3675 26 H11 1.9123 3.9061 0.0043 H 1 <0> 0.3826 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 3 4 ar 6 3 16 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 18 1 15 10 11 1 16 10 19 1 17 10 20 1 18 11 12 1 19 11 13 1 20 11 15 1 21 13 14 1 22 13 21 1 23 13 22 1 24 14 23 1 25 15 24 1 26 16 25 1 27 16 26 1 @MOLECULE ZINC12496640 36 38 0 0 0 SMALL USER_CHARGES 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methylamino-3H-purin-6-one @ATOM 1 C1 -3.7132 2.9083 -2.1078 C.3 1 <0> 0.0532 2 N1 -3.1174 3.5202 -3.2982 N.pl3 1 <0> -0.6070 3 C2 -1.7816 3.8199 -3.3182 C.2 1 <0> 0.5736 4 N2 -1.0325 3.5390 -2.2200 N.2 1 <0> -0.5470 5 H1 -1.8683 4.5551 -5.1814 H 1 <0> 0.4329 6 C3 0.3085 3.8242 -2.1999 C.2 1 <0> 0.2872 7 C4 0.8882 4.4047 -3.3214 C.2 1 <0> -0.1239 8 C5 0.0297 4.6843 -4.4766 C.2 1 <0> 0.5890 9 O1 0.4897 5.1937 -5.4866 O.2 1 <0> -0.4979 10 N3 -1.2726 4.3690 -4.4001 N.am 1 <0> -0.6200 11 N4 2.2022 4.5829 -3.0511 N.2 1 <0> -0.4228 12 C6 2.4522 4.1563 -1.8464 C.2 1 <0> 0.2223 13 N5 1.3062 3.6730 -1.2866 N.pl3 1 <0> -0.4489 14 C7 1.1723 3.1013 0.0556 C.3 1 <0> 0.3104 15 H2 0.2209 3.3950 0.4992 H 1 <0> 0.1227 16 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0800 17 H3 1.8424 1.2528 -0.8870 H 1 <0> 0.0864 18 C9 2.0627 1.1915 1.2817 C.3 1 <0> 0.0472 19 H4 3.0036 0.7016 1.0311 H 1 <0> 0.0882 20 C10 2.3237 2.5556 1.9654 C.3 1 <0> 0.0506 21 H5 1.5498 2.7656 2.7036 H 1 <0> 0.0997 22 O2 2.2711 3.5217 0.8931 O.3 1 <0> -0.3438 23 C11 3.7043 2.5662 2.6247 C.3 1 <0> 0.0818 24 O3 3.9069 3.8170 3.2855 O.3 1 <0> -0.5627 25 O4 1.2684 0.3526 2.1228 O.3 1 <0> -0.5399 26 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5269 27 H6 -4.7774 2.7447 -2.2773 H 1 <0> 0.0904 28 H7 -3.2261 1.9540 -1.9074 H 1 <0> 0.0563 29 H8 -3.5792 3.5712 -1.2529 H 1 <0> 0.0834 30 H9 -3.2404 2.9121 -4.0825 H 1 <0> 0.3681 31 H10 3.4185 4.1814 -1.3647 H 1 <0> 0.2244 32 H11 3.7657 1.7568 3.3522 H 1 <0> 0.0670 33 H12 4.4718 2.4292 1.8630 H 1 <0> 0.0609 34 H13 4.7639 3.8944 3.7268 H 1 <0> 0.3869 35 H14 1.7074 0.0897 2.9434 H 1 <0> 0.3881 36 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.3904 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 3 10 1 8 3 4 2 9 4 6 1 10 5 10 1 11 6 13 1 12 6 7 2 13 7 11 1 14 7 8 1 15 8 10 am 16 8 9 2 17 11 12 2 18 12 31 1 19 12 13 1 20 13 14 1 21 14 15 1 22 14 22 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 18 20 1 29 18 25 1 30 20 21 1 31 20 22 1 32 20 23 1 33 23 24 1 34 23 32 1 35 23 33 1 36 24 34 1 37 25 35 1 38 26 36 1 @MOLECULE ZINC03870037 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1846 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0814 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1027 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0516 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.1072 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.0413 7 H3 1.2730 -2.3923 0.3363 H 1 <0> 0.1293 8 C5 1.4917 -2.5400 2.4540 C.2 1 <0> 0.3265 9 O1 0.8714 -3.0100 3.3774 O.2 1 <0> -0.4216 10 C6 2.9946 -2.4526 2.5226 C.3 1 <0> 0.0210 11 O2 3.4463 -2.9855 3.7692 O.3 1 <0> -0.5566 12 O3 -0.5778 -2.5354 1.2433 O.3 1 <0> -0.5160 13 O4 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5448 14 O5 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5393 15 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0739 16 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0677 17 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0592 18 H7 3.4296 -3.0255 1.7036 H 1 <0> 0.0792 19 H8 3.3021 -1.4102 2.4402 H 1 <0> 0.0993 20 H9 4.4064 -2.9614 3.8825 H 1 <0> 0.3868 21 H10 -1.0924 -2.2612 2.0148 H 1 <0> 0.3809 22 H11 2.5972 -0.2904 0.4599 H 1 <0> 0.3816 23 H12 -1.8531 -0.2245 0.7836 H 1 <0> 0.3734 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC18164733 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1830 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0789 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1156 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0501 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1155 6 C4 0.8719 -2.0337 1.1708 C.3 1 <0> 0.0424 7 H3 1.4302 -2.3096 0.2763 H 1 <0> 0.1355 8 C5 1.6008 -2.5330 2.3917 C.2 1 <0> 0.3269 9 O1 0.9905 -3.0847 3.2758 O.2 1 <0> -0.4214 10 C6 3.0912 -2.3437 2.5094 C.3 1 <0> 0.0216 11 O2 3.5455 -2.8969 3.7462 O.3 1 <0> -0.5564 12 O3 -0.4298 -2.6210 1.1199 O.3 1 <0> -0.5285 13 O4 2.0438 0.0763 1.2925 O.3 1 <0> -0.5451 14 O5 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5517 15 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0671 16 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0680 17 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0681 18 H7 3.5882 -2.8489 1.6812 H 1 <0> 0.0796 19 H8 3.3259 -1.2797 2.4794 H 1 <0> 0.0991 20 H9 4.4979 -2.8106 3.8895 H 1 <0> 0.3870 21 H10 -0.9835 -2.4171 1.8860 H 1 <0> 0.3844 22 H11 2.5975 -0.1276 0.5263 H 1 <0> 0.3765 23 H12 1.5879 -0.1667 -1.2470 H 1 <0> 0.3699 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC05999205 33 35 0 0 0 SMALL USER_CHARGES 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one @ATOM 1 C1 6.2356 -1.5324 -0.0667 C.3 1 <0> 0.0187 2 O1 6.1399 -0.1066 -0.0585 O.3 1 <0> -0.3015 3 C2 4.8893 0.4283 -0.0436 C.ar 1 <0> 0.0673 4 C3 3.7860 -0.3994 -0.0370 C.ar 1 <0> -0.0884 5 C4 2.5061 0.1579 -0.0212 C.ar 1 <0> -0.2247 6 C5 2.3371 1.5532 -0.0120 C.ar 1 <0> 0.1563 7 C6 3.4582 2.3734 -0.0183 C.ar 1 <0> -0.2118 8 C7 4.7238 1.8160 -0.0344 C.ar 1 <0> 0.2029 9 O2 5.8153 2.6241 -0.0410 O.3 1 <0> -0.4844 10 O3 1.0993 2.0877 0.0028 O.3 1 <0> -0.2186 11 C8 -0.0163 1.3540 0.0095 C.2 1 <0> 0.1291 12 C9 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2377 13 C10 1.3031 -0.6937 -0.0142 C.2 1 <0> 0.4304 14 O4 1.3814 -1.9103 -0.0219 O.2 1 <0> -0.4568 15 C11 -1.2636 -0.7775 0.0105 C.ar 1 <0> -0.0717 16 C12 -1.4669 -1.7945 -0.9207 C.ar 1 <0> -0.0446 17 C13 -2.6426 -2.5158 -0.9065 C.ar 1 <0> -0.1609 18 C14 -3.6273 -2.2223 0.0268 C.ar 1 <0> 0.1618 19 C15 -3.4304 -1.2060 0.9515 C.ar 1 <0> -0.2143 20 C16 -2.2546 -0.4850 0.9461 C.ar 1 <0> -0.0695 21 O5 -4.7868 -2.9313 0.0349 O.3 1 <0> -0.5096 22 H1 7.2949 -1.8287 -0.0785 H 1 <0> 0.1071 23 H2 5.7341 -1.9284 -0.9620 H 1 <0> 0.0588 24 H3 5.7515 -1.9375 0.8342 H 1 <0> 0.0587 25 H4 3.9114 -1.4721 -0.0444 H 1 <0> 0.1544 26 H5 3.3415 3.4471 -0.0110 H 1 <0> 0.1564 27 H6 5.6906 3.7170 -0.0338 H 1 <0> 0.4420 28 H7 -0.9704 1.8600 0.0167 H 1 <0> 0.2021 29 H8 -0.7029 -2.0203 -1.6500 H 1 <0> 0.1287 30 H9 -2.7988 -3.3068 -1.6250 H 1 <0> 0.1310 31 H10 -4.1986 -0.9799 1.6761 H 1 <0> 0.1294 32 H11 -2.1020 0.3056 1.6659 H 1 <0> 0.1253 33 H12 -5.5679 -2.6997 0.7740 H 1 <0> 0.4343 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 13 1 11 5 6 ar 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 26 1 16 8 9 1 17 9 27 1 18 10 11 1 19 11 12 2 20 11 28 1 21 12 13 1 22 12 15 1 23 13 14 2 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 16 29 1 28 17 18 ar 29 17 30 1 30 18 19 ar 31 18 21 1 32 19 20 ar 33 19 31 1 34 20 32 1 35 21 33 1 @MOLECULE ZINC04655386 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 1.6704 -0.7106 -2.4609 C.3 1 <0> -0.1177 2 C2 1.1642 0.0951 -1.2627 C.3 1 <0> -0.1132 3 C3 1.4787 -0.6609 0.0297 C.3 1 <0> -0.1009 4 C4 0.9800 0.1326 1.2099 C.2 1 <0> -0.1647 5 C5 0.2026 -0.4342 2.0989 C.2 1 <0> -0.1470 6 C6 -0.0603 -1.9167 2.0341 C.3 1 <0> -0.0834 7 C7 0.2658 -2.5434 3.3653 C.2 1 <0> -0.1592 8 C8 -0.6188 -3.2986 3.9680 C.2 1 <0> -0.1438 9 C9 -1.8950 -3.6754 3.2605 C.3 1 <0> -0.0849 10 C10 -2.0561 -5.1736 3.2791 C.2 1 <0> -0.1628 11 C11 -3.1634 -5.7078 3.7315 C.2 1 <0> -0.1396 12 C12 -4.3410 -4.8296 4.0679 C.3 1 <0> -0.0845 13 C13 -5.5641 -5.3304 3.3439 C.2 1 <0> -0.1717 14 C14 -6.6597 -5.5922 4.0125 C.2 1 <0> -0.1377 15 C15 -6.7526 -5.2394 5.4747 C.3 1 <0> -0.1050 16 C16 -8.0167 -4.4133 5.7207 C.3 1 <0> -0.0922 17 C17 -8.1110 -4.0551 7.2052 C.3 1 <0> -0.1582 18 C18 -9.3561 -3.2414 7.4475 C.2 1 <0> 0.4572 19 O1 -10.0925 -2.9753 6.5273 O.co2 1 <0> -0.6420 20 C19 1.3560 0.0455 -3.7534 C.3 1 <0> -0.1220 21 C20 1.8622 -0.7602 -4.9515 C.3 1 <0> 0.0737 22 O2 1.5685 -0.0541 -6.1587 O.3 1 <0> -0.5768 23 H1 2.7479 -0.8511 -2.3751 H 1 <0> 0.0632 24 H2 1.1776 -1.6826 -2.4795 H 1 <0> 0.0642 25 H3 0.0867 0.2356 -1.3485 H 1 <0> 0.0648 26 H4 1.6570 1.0671 -1.2442 H 1 <0> 0.0629 27 H5 0.9858 -1.6330 0.0111 H 1 <0> 0.0765 28 H6 2.5562 -0.8014 0.1155 H 1 <0> 0.0676 29 H7 1.2636 1.1686 1.3226 H 1 <0> 0.1082 30 H8 -0.2498 0.1609 2.8784 H 1 <0> 0.1097 31 H9 -1.1104 -2.0895 1.7987 H 1 <0> 0.0848 32 H10 0.5638 -2.3629 1.2599 H 1 <0> 0.0819 33 H11 1.2288 -2.3698 3.8224 H 1 <0> 0.1079 34 H12 -0.4335 -3.6512 4.9719 H 1 <0> 0.1102 35 H13 -2.7417 -3.2126 3.7674 H 1 <0> 0.0870 36 H14 -1.8547 -3.3271 2.2285 H 1 <0> 0.0813 37 H15 -1.2586 -5.8070 2.9195 H 1 <0> 0.1067 38 H16 -3.2323 -6.7775 3.8634 H 1 <0> 0.1086 39 H17 -4.5187 -4.8564 5.1430 H 1 <0> 0.0875 40 H18 -4.1302 -3.8055 3.7599 H 1 <0> 0.0806 41 H19 -5.5374 -5.4734 2.2737 H 1 <0> 0.1047 42 H20 -7.4964 -6.0609 3.5159 H 1 <0> 0.1078 43 H21 -6.7949 -6.1534 6.0671 H 1 <0> 0.0659 44 H22 -5.8769 -4.6587 5.7647 H 1 <0> 0.0713 45 H23 -7.9744 -3.4993 5.1284 H 1 <0> 0.0602 46 H24 -8.8924 -4.9940 5.4307 H 1 <0> 0.0600 47 H25 -8.1533 -4.9691 7.7975 H 1 <0> 0.0621 48 H26 -7.2353 -3.4744 7.4952 H 1 <0> 0.0618 49 H27 0.2785 0.1860 -3.8391 H 1 <0> 0.0699 50 H28 1.8488 1.0175 -3.7348 H 1 <0> 0.0688 51 H29 2.9397 -0.9007 -4.8657 H 1 <0> 0.0443 52 H30 1.3694 -1.7322 -4.9701 H 1 <0> 0.0453 53 H31 1.8619 -0.5074 -6.9608 H 1 <0> 0.3795 54 O3 -9.6470 -2.8123 8.6856 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 20 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 2 12 4 29 1 13 5 6 1 14 5 30 1 15 6 7 1 16 6 31 1 17 6 32 1 18 7 8 2 19 7 33 1 20 8 9 1 21 8 34 1 22 9 10 1 23 9 35 1 24 9 36 1 25 10 11 2 26 10 37 1 27 11 12 1 28 11 38 1 29 12 13 1 30 12 39 1 31 12 40 1 32 13 14 2 33 13 41 1 34 14 15 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 2 46 18 54 1 47 20 21 1 48 20 49 1 49 20 50 1 50 21 22 1 51 21 51 1 52 21 52 1 53 22 53 1 @MOLECULE ZINC02033564 20 19 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxyhexanoic acid @ATOM 1 C1 -0.0787 7.2304 -2.4703 C.3 1 <0> -0.1501 2 C2 -0.0237 5.7026 -2.5305 C.3 1 <0> -0.1260 3 C3 0.5781 5.1624 -1.2317 C.3 1 <0> -0.1143 4 C4 0.6331 3.6345 -1.2919 C.3 1 <0> -0.1328 5 C5 1.2350 3.0943 0.0069 C.3 1 <0> 0.0619 6 H1 0.6681 3.4756 0.8562 H 1 <0> 0.0963 7 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4367 8 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6344 9 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5616 10 H2 -0.6972 7.5388 -1.6274 H 1 <0> 0.0517 11 H3 0.9294 7.6256 -2.3450 H 1 <0> 0.0516 12 H4 -0.5074 7.6153 -3.3955 H 1 <0> 0.0485 13 H5 0.5948 5.3942 -3.3734 H 1 <0> 0.0580 14 H6 -1.0318 5.3074 -2.6557 H 1 <0> 0.0596 15 H7 -0.0403 5.4707 -0.3888 H 1 <0> 0.0574 16 H8 1.5862 5.5575 -1.1064 H 1 <0> 0.0633 17 H9 1.2516 3.3262 -2.1348 H 1 <0> 0.0560 18 H10 -0.3749 3.2393 -1.4172 H 1 <0> 0.0759 19 H11 3.1600 3.2138 -0.6105 H 1 <0> 0.3692 20 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC01718542 9 8 0 0 0 SMALL USER_CHARGES 3-bromo-2-oxo-propanoic acid @ATOM 1 C1 -2.6100 1.1650 0.0208 C.3 1 <0> -0.1084 2 C2 -1.3153 1.9362 0.0188 C.2 1 <0> 0.3153 3 O1 -1.3316 3.1439 0.0255 O.2 1 <0> -0.4153 4 C3 -0.0144 1.2085 0.0087 C.2 1 <0> 0.4401 5 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6060 6 Br1 -4.1215 2.4221 0.0348 Br 1 <0> -0.1592 7 H1 -2.6590 0.5939 -0.7986 H 1 <0> 0.1137 8 H2 -2.6550 0.5328 0.9075 H 1 <0> 0.1286 9 O3 1.1419 1.8972 0.0013 O.co2 1 <0> -0.7087 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 9 1 @MOLECULE ZINC06920386 93 92 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1213 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1212 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1207 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> -0.1206 7 C7 2.2636 -4.5842 3.7038 C.3 1 <0> -0.1206 8 C8 2.2843 -6.1141 3.6954 C.3 1 <0> -0.1206 9 C9 3.0243 -6.6209 4.9349 C.3 1 <0> -0.1206 10 C10 3.0450 -8.1508 4.9265 C.3 1 <0> -0.1205 11 C11 3.7850 -8.6576 6.1660 C.3 1 <0> -0.1205 12 C12 3.8058 -10.1874 6.1576 C.3 1 <0> -0.1206 13 C13 4.5458 -10.6943 7.3971 C.3 1 <0> -0.1206 14 C14 4.5665 -12.2241 7.3887 C.3 1 <0> -0.1205 15 C15 5.3065 -12.7309 8.6282 C.3 1 <0> -0.1206 16 C16 5.3273 -14.2608 8.6198 C.3 1 <0> -0.1205 17 C17 6.0673 -14.7676 9.8593 C.3 1 <0> -0.1206 18 C18 6.0880 -16.2974 9.8509 C.3 1 <0> -0.1205 19 C19 6.8280 -16.8043 11.0905 C.3 1 <0> -0.1206 20 C20 6.8487 -18.3341 11.0820 C.3 1 <0> -0.1205 21 C21 7.5887 -18.8410 12.3216 C.3 1 <0> -0.1206 22 C22 7.6095 -20.3708 12.3132 C.3 1 <0> -0.1205 23 C23 8.3495 -20.8776 13.5527 C.3 1 <0> -0.1207 24 C24 8.3702 -22.4075 13.5443 C.3 1 <0> -0.1205 25 C25 9.1102 -22.9143 14.7838 C.3 1 <0> -0.1208 26 C26 9.1310 -24.4441 14.7754 C.3 1 <0> -0.1204 27 C27 9.8710 -24.9510 16.0149 C.3 1 <0> -0.1196 28 C28 9.8917 -26.4808 16.0065 C.3 1 <0> -0.1177 29 C29 10.6317 -26.9876 17.2460 C.3 1 <0> -0.1221 30 C30 10.6525 -28.5175 17.2376 C.3 1 <0> 0.0735 31 O1 11.3436 -28.9909 18.3953 O.3 1 <0> -0.5769 32 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 33 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0535 34 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 35 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 36 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 37 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0605 38 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0605 39 H8 -0.2598 -2.4180 1.2409 H 1 <0> 0.0605 40 H9 1.2730 -2.3923 0.3363 H 1 <0> 0.0605 41 H10 2.5254 -2.1703 2.4649 H 1 <0> 0.0604 42 H11 0.9926 -2.1961 3.3695 H 1 <0> 0.0604 43 H12 0.5010 -4.4547 2.4720 H 1 <0> 0.0603 44 H13 2.0337 -4.4289 1.5675 H 1 <0> 0.0604 45 H14 3.2861 -4.2070 3.6960 H 1 <0> 0.0603 46 H15 1.7534 -4.2327 4.6006 H 1 <0> 0.0603 47 H16 1.2617 -6.4914 3.7031 H 1 <0> 0.0603 48 H17 2.7945 -6.4656 2.7986 H 1 <0> 0.0603 49 H18 4.0469 -6.2436 4.9271 H 1 <0> 0.0603 50 H19 2.5141 -6.2694 5.8317 H 1 <0> 0.0603 51 H20 2.0224 -8.5280 4.9342 H 1 <0> 0.0603 52 H21 3.5552 -8.5023 4.0297 H 1 <0> 0.0603 53 H22 4.8076 -8.2803 6.1583 H 1 <0> 0.0603 54 H23 3.2748 -8.3061 7.0628 H 1 <0> 0.0603 55 H24 2.7832 -10.5647 6.1653 H 1 <0> 0.0603 56 H25 4.3160 -10.5389 5.2608 H 1 <0> 0.0603 57 H26 5.5684 -10.3170 7.3894 H 1 <0> 0.0603 58 H27 4.0356 -10.3427 8.2939 H 1 <0> 0.0603 59 H28 3.5439 -12.6014 7.3964 H 1 <0> 0.0603 60 H29 5.0767 -12.5756 6.4919 H 1 <0> 0.0603 61 H30 6.3291 -12.3537 8.6205 H 1 <0> 0.0603 62 H31 4.7963 -12.3794 9.5250 H 1 <0> 0.0603 63 H32 4.3047 -14.6381 8.6275 H 1 <0> 0.0603 64 H33 5.8375 -14.6123 7.7230 H 1 <0> 0.0603 65 H34 7.0898 -14.3903 9.8516 H 1 <0> 0.0603 66 H35 5.5571 -14.4161 10.7561 H 1 <0> 0.0603 67 H36 5.0654 -16.6747 9.8587 H 1 <0> 0.0603 68 H37 6.5982 -16.6490 8.9541 H 1 <0> 0.0603 69 H38 7.8506 -16.4270 11.0827 H 1 <0> 0.0603 70 H39 6.3178 -16.4528 11.9872 H 1 <0> 0.0603 71 H40 5.8262 -18.7114 11.0898 H 1 <0> 0.0603 72 H41 7.3589 -18.6856 10.1852 H 1 <0> 0.0603 73 H42 8.6113 -18.4637 12.3138 H 1 <0> 0.0603 74 H43 7.0785 -18.4894 13.2184 H 1 <0> 0.0603 75 H44 6.5869 -20.7481 12.3209 H 1 <0> 0.0603 76 H45 8.1197 -20.7223 11.4164 H 1 <0> 0.0603 77 H46 9.3721 -20.5003 13.5449 H 1 <0> 0.0604 78 H47 7.8393 -20.5261 14.4495 H 1 <0> 0.0604 79 H48 7.3476 -22.7847 13.5520 H 1 <0> 0.0604 80 H49 8.8804 -22.7590 12.6475 H 1 <0> 0.0604 81 H50 10.1328 -22.5370 14.7761 H 1 <0> 0.0608 82 H51 8.6000 -22.5628 15.6806 H 1 <0> 0.0608 83 H52 8.1084 -24.8214 14.7831 H 1 <0> 0.0610 84 H53 9.6412 -24.7957 13.8786 H 1 <0> 0.0610 85 H54 10.8936 -24.5737 16.0072 H 1 <0> 0.0626 86 H55 9.3608 -24.5994 16.9117 H 1 <0> 0.0625 87 H56 8.8691 -26.8581 16.0142 H 1 <0> 0.0633 88 H57 10.4019 -26.8323 15.1097 H 1 <0> 0.0633 89 H58 11.6543 -26.6104 17.2383 H 1 <0> 0.0690 90 H59 10.1215 -26.6361 18.1428 H 1 <0> 0.0690 91 H60 9.6299 -28.8948 17.2453 H 1 <0> 0.0448 92 H61 11.1626 -28.8690 16.3408 H 1 <0> 0.0448 93 H62 11.3955 -29.9546 18.4558 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 43 1 19 6 44 1 20 7 8 1 21 7 45 1 22 7 46 1 23 8 9 1 24 8 47 1 25 8 48 1 26 9 10 1 27 9 49 1 28 9 50 1 29 10 11 1 30 10 51 1 31 10 52 1 32 11 12 1 33 11 53 1 34 11 54 1 35 12 13 1 36 12 55 1 37 12 56 1 38 13 14 1 39 13 57 1 40 13 58 1 41 14 15 1 42 14 59 1 43 14 60 1 44 15 16 1 45 15 61 1 46 15 62 1 47 16 17 1 48 16 63 1 49 16 64 1 50 17 18 1 51 17 65 1 52 17 66 1 53 18 19 1 54 18 67 1 55 18 68 1 56 19 20 1 57 19 69 1 58 19 70 1 59 20 21 1 60 20 71 1 61 20 72 1 62 21 22 1 63 21 73 1 64 21 74 1 65 22 23 1 66 22 75 1 67 22 76 1 68 23 24 1 69 23 77 1 70 23 78 1 71 24 25 1 72 24 79 1 73 24 80 1 74 25 26 1 75 25 81 1 76 25 82 1 77 26 27 1 78 26 83 1 79 26 84 1 80 27 28 1 81 27 85 1 82 27 86 1 83 28 29 1 84 28 87 1 85 28 88 1 86 29 30 1 87 29 89 1 88 29 90 1 89 30 31 1 90 30 91 1 91 30 92 1 92 31 93 1 @MOLECULE ZINC18082430 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1841 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0802 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1089 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0492 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1155 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.0385 7 H3 1.3491 -2.3915 0.3838 H 1 <0> 0.1422 8 C5 1.3823 -2.5418 2.5123 C.2 1 <0> 0.3295 9 O1 0.6837 -3.0125 3.3776 O.2 1 <0> -0.4160 10 C6 2.8736 -2.4553 2.7117 C.3 1 <0> 0.0259 11 O2 3.2147 -2.9898 3.9923 O.3 1 <0> -0.5533 12 O3 -0.5738 -2.5347 1.1258 O.3 1 <0> -0.5302 13 O4 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5456 14 O5 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5508 15 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0599 16 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0682 17 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0743 18 H7 3.3780 -3.0275 1.9330 H 1 <0> 0.0836 19 H8 3.1875 -1.4129 2.6577 H 1 <0> 0.0830 20 H9 4.1612 -2.9664 4.1888 H 1 <0> 0.3876 21 H10 -1.1535 -2.2611 1.8498 H 1 <0> 0.3789 22 H11 -0.8437 -0.3483 2.4905 H 1 <0> 0.3795 23 H12 1.5879 -0.1667 -1.2470 H 1 <0> 0.3752 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC00156055 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0261 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3112 3 C2 0.6053 -0.6066 -1.0549 C.ar 1 <0> 0.0863 4 C3 1.1721 0.1652 -2.0610 C.ar 1 <0> -0.1906 5 C4 1.7853 -0.4397 -3.1354 C.ar 1 <0> -0.0877 6 C5 1.8383 -1.8368 -3.2151 C.ar 1 <0> -0.0533 7 C6 1.2665 -2.6140 -2.2001 C.ar 1 <0> -0.1026 8 C7 0.6589 -1.9986 -1.1239 C.ar 1 <0> 0.0736 9 O2 0.1078 -2.7500 -0.1334 O.3 1 <0> -0.4879 10 C8 2.4910 -2.4850 -4.3598 C.2 1 <0> -0.1145 11 C9 3.0426 -1.7319 -5.3398 C.2 1 <0> -0.1646 12 C10 3.6709 -2.3558 -6.4416 C.2 1 <0> 0.4995 13 O3 3.7162 -3.5784 -6.5094 O.co2 1 <0> -0.6946 14 O4 4.1702 -1.6740 -7.3288 O.co2 1 <0> -0.6992 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0545 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0540 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0971 18 H4 1.1315 1.2428 -2.0007 H 1 <0> 0.1305 19 H5 2.2248 0.1630 -3.9164 H 1 <0> 0.1336 20 H6 1.3044 -3.6918 -2.2570 H 1 <0> 0.1387 21 H7 -0.8209 -2.9754 -0.2811 H 1 <0> 0.3824 22 H8 2.5310 -3.5626 -4.4196 H 1 <0> 0.1298 23 H9 3.0026 -0.6543 -5.2799 H 1 <0> 0.1000 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 19 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 2 19 10 22 1 20 11 12 1 21 11 23 1 22 12 13 2 23 12 14 1 @MOLECULE ZINC02579066 31 30 0 0 0 SMALL USER_CHARGES 2-amino-6-dimethylamino-hexanoic acid @ATOM 1 C1 -1.6333 3.9968 2.3391 C.3 1 <0> -0.0432 2 C2 0.6031 4.0322 1.4117 C.3 1 <0> -0.0477 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> -0.0068 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1526 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1301 6 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1309 7 C7 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0177 8 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1404 9 C8 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4514 10 O1 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6097 11 H2 -1.2739 3.6468 3.3068 H 1 <0> 0.1228 12 H3 -1.6296 5.0866 2.3226 H 1 <0> 0.1242 13 H4 -2.6482 3.6344 2.1756 H 1 <0> 0.1224 14 H5 1.2140 3.6956 0.5741 H 1 <0> 0.1222 15 H6 0.5594 5.1213 1.4149 H 1 <0> 0.1244 16 H7 1.0435 3.6835 2.3459 H 1 <0> 0.1229 17 H8 -1.7574 1.6419 1.2770 H 1 <0> 0.1308 18 H9 -0.2076 1.6581 2.1523 H 1 <0> 0.1297 19 H10 1.0039 1.9031 0.0027 H 1 <0> 0.0917 20 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.0962 21 H12 0.5293 -0.3651 0.8851 H 1 <0> 0.0656 22 H13 -1.0205 -0.3814 0.0098 H 1 <0> 0.0890 23 H14 0.1910 -0.1364 -2.1398 H 1 <0> 0.1163 24 H15 1.7408 -0.1202 -1.2645 H 1 <0> 0.0876 25 H16 1.5276 -3.5195 -0.0862 H 1 <0> 0.4391 26 H17 2.4995 -2.1754 -0.2083 H 1 <0> 0.4358 27 N1 -0.7653 3.4968 1.2521 N.4 1 <0> -0.3992 28 H18 -1.1438 3.8122 0.3513 H 1 <0> 0.4334 29 O2 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.6959 30 N2 1.5383 -2.5015 -0.1217 N.4 1 <0> -0.6278 31 H19 1.1361 -2.1317 0.7476 H 1 <0> 0.4156 @BOND 1 1 11 1 2 1 12 1 3 1 13 1 4 1 27 1 5 2 14 1 6 2 15 1 7 2 16 1 8 2 27 1 9 3 4 1 10 3 17 1 11 3 18 1 12 3 27 1 13 4 5 1 14 4 19 1 15 4 20 1 16 5 6 1 17 5 21 1 18 5 22 1 19 6 7 1 20 6 23 1 21 6 24 1 22 7 8 1 23 7 9 1 24 7 30 1 25 9 10 2 26 9 29 1 27 25 30 1 28 26 30 1 29 27 28 1 30 30 31 1 @MOLECULE ZINC00393339 25 25 0 0 0 SMALL USER_CHARGES (1S)-2-methylamino-1-phenyl-ethanol @ATOM 1 C1 1.5094 6.0832 2.8139 C.3 1 <0> -0.0435 2 C2 1.4074 4.0985 1.4307 C.3 1 <0> -0.0393 3 C3 1.1505 3.5924 0.0099 C.3 1 <0> 0.1345 4 H1 0.1767 3.9443 -0.3307 H 1 <0> 0.1300 5 C4 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1453 6 C5 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1015 7 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1121 8 C7 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0983 9 C8 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1115 10 C9 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1080 11 O1 2.1679 4.0871 -0.8632 O.3 1 <0> -0.5483 12 H2 0.7871 5.6490 3.5050 H 1 <0> 0.1229 13 H3 2.5188 5.8207 3.1308 H 1 <0> 0.1222 14 H4 1.4008 7.1678 2.8087 H 1 <0> 0.1273 15 H5 0.6843 3.6505 2.1123 H 1 <0> 0.1430 16 H6 2.4160 3.8222 1.7381 H 1 <0> 0.1352 17 H7 -0.9592 1.9054 0.0170 H 1 <0> 0.1275 18 H8 -0.9258 -0.5567 0.0079 H 1 <0> 0.1327 19 H9 1.2231 -1.7588 -0.0196 H 1 <0> 0.1325 20 H10 3.3386 -0.4987 -0.0327 H 1 <0> 0.1320 21 H11 3.3052 1.9634 -0.0192 H 1 <0> 0.1218 22 H12 3.0626 3.8126 -0.6199 H 1 <0> 0.3888 23 N1 1.2668 5.5667 1.4536 N.4 1 <0> -0.5167 24 H13 1.9476 5.9823 0.8071 H 1 <0> 0.4387 25 H14 0.3164 5.8206 1.1595 H 1 <0> 0.4355 @BOND 1 1 12 1 2 1 13 1 3 1 14 1 4 1 23 1 5 2 3 1 6 2 15 1 7 2 16 1 8 2 23 1 9 3 4 1 10 3 5 1 11 3 11 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 9 ar 19 8 19 1 20 9 10 ar 21 9 20 1 22 10 21 1 23 11 22 1 24 23 24 1 25 23 25 1 @MOLECULE ZINC18182503 34 36 0 0 0 SMALL USER_CHARGES 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid @ATOM 1 C1 -0.0165 1.3669 0.0096 C.ar 1 <0> -0.0404 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2078 3 C3 1.2163 -0.6854 -0.0128 C.ar 1 <0> 0.2073 4 C4 2.4153 0.0225 -0.0204 C.ar 1 <0> -0.2119 5 C5 2.4038 1.3936 -0.0134 C.ar 1 <0> -0.0317 6 C6 1.1860 2.0810 0.0019 C.ar 1 <0> -0.1671 7 C7 1.1698 3.5547 0.0095 C.2 1 <0> 0.4925 8 O1 0.1109 4.1506 0.0224 O.co2 1 <0> -0.6402 9 N1 1.2316 -2.0754 -0.0204 N.pl3 1 <0> -0.7456 10 C8 2.5082 -2.7938 -0.0359 C.3 1 <0> 0.1888 11 C9 2.2491 -4.2784 -0.0416 C.ar 1 <0> 0.0290 12 C10 2.2231 -4.9699 -1.2487 C.ar 1 <0> 0.1494 13 N2 1.9983 -6.2685 -1.2759 N.ar 1 <0> -0.4418 14 C11 1.7939 -6.9266 -0.1340 C.ar 1 <0> 0.3634 15 C12 1.8220 -6.2180 1.0890 C.ar 1 <0> -0.0661 16 N3 2.0543 -4.9123 1.0974 N.ar 1 <0> -0.3398 17 C13 1.5922 -6.9729 2.3328 C.2 1 <0> 0.5823 18 O2 1.6041 -6.4214 3.4174 O.2 1 <0> -0.4672 19 N4 1.3678 -8.3030 2.2238 N.am 1 <0> -0.6646 20 H1 1.2125 -8.8324 3.0216 H 1 <0> 0.4207 21 C14 1.3591 -8.9038 0.9997 C.2 1 <0> 0.6663 22 N5 1.5605 -8.2520 -0.1188 N.2 1 <0> -0.5750 23 N6 1.1276 -10.2533 0.9365 N.pl3 1 <0> -0.8128 24 H2 -0.9587 1.8947 0.0169 H 1 <0> 0.1245 25 H3 -0.9261 -0.5561 0.0079 H 1 <0> 0.1114 26 H4 3.3554 -0.5089 -0.0315 H 1 <0> 0.1145 27 H5 3.3342 1.9420 -0.0197 H 1 <0> 0.1286 28 H6 0.3969 -2.5696 -0.0154 H 1 <0> 0.3950 29 H7 3.0687 -2.5194 -0.9296 H 1 <0> 0.0835 30 H8 3.0850 -2.5290 0.8502 H 1 <0> 0.0812 31 H9 2.3887 -4.4370 -2.1734 H 1 <0> 0.1868 32 H10 0.9750 -10.7579 1.7507 H 1 <0> 0.4174 33 H11 1.1165 -10.7037 0.0775 H 1 <0> 0.4327 34 O3 2.3293 4.2413 0.0021 O.co2 1 <0> -0.7632 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 34 1 15 9 10 1 16 9 28 1 17 10 11 1 18 10 29 1 19 10 30 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 31 1 24 13 14 ar 25 14 22 1 26 14 15 ar 27 15 16 ar 28 15 17 1 29 17 18 2 30 17 19 am 31 19 20 1 32 19 21 1 33 21 22 2 34 21 23 1 35 23 32 1 36 23 33 1 @MOLECULE ZINC19418771 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3841 0.0097 C.ar 1 <0> -0.1630 2 C2 1.1495 2.0961 0.0023 C.ar 1 <0> -0.0324 3 C3 2.3732 1.4236 -0.0129 C.ar 1 <0> -0.1986 4 C4 3.6496 2.1565 -0.0206 C.2 1 <0> 0.4160 5 O1 3.6753 3.3753 -0.0139 O.2 1 <0> -0.5152 6 C5 4.8521 1.3969 -0.0357 C.2 1 <0> -0.2928 7 C6 4.7960 0.0411 -0.0425 C.2 1 <0> 0.1465 8 N1 3.6125 -0.6386 -0.0354 N.pl3 1 <0> -0.5795 9 C7 2.4041 0.0170 -0.0207 C.ar 1 <0> 0.1825 10 C8 1.1997 -0.6924 -0.0135 C.ar 1 <0> 0.0397 11 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0842 12 O2 1.2069 -2.0519 -0.0212 O.3 1 <0> -0.4893 13 C10 6.0626 -0.7275 -0.0588 C.2 1 <0> 0.5230 14 O3 7.1341 -0.1397 -0.0658 O.co2 1 <0> -0.6475 15 O4 6.0359 -1.9493 -0.0652 O.co2 1 <0> -0.6722 16 H1 -0.9621 1.9061 0.0260 H 1 <0> 0.1291 17 H2 1.1248 3.1758 0.0080 H 1 <0> 0.1369 18 H3 5.8085 1.8986 -0.0421 H 1 <0> 0.1561 19 H4 -0.9290 -0.5513 0.0083 H 1 <0> 0.1328 20 H5 1.2172 -2.4502 0.8599 H 1 <0> 0.3853 21 H6 3.6242 -1.6085 -0.0408 H 1 <0> 0.4267 @BOND 1 1 11 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 9 ar 7 3 4 1 8 4 5 2 9 4 6 1 10 6 7 2 11 6 18 1 12 7 8 1 13 7 13 1 14 8 9 1 15 8 21 1 16 9 10 ar 17 10 11 ar 18 10 12 1 19 11 19 1 20 12 20 1 21 13 14 2 22 13 15 1 @MOLECULE ZINC00393338 25 25 0 0 0 SMALL USER_CHARGES (1R)-2-methylamino-1-phenyl-ethanol @ATOM 1 C1 -0.0624 1.1171 -2.4126 C.3 1 <0> -0.0435 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0394 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1344 4 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1312 5 C4 0.0000 1.0800 2.4877 C.ar 1 <0> -0.1452 6 C5 1.0827 1.7831 2.9820 C.ar 1 <0> -0.1075 7 C6 1.7486 1.3276 4.1045 C.ar 1 <0> -0.1113 8 C7 1.3374 0.1640 4.7273 C.ar 1 <0> -0.0985 9 C8 0.2580 -0.5420 4.2299 C.ar 1 <0> -0.1120 10 C9 -0.4106 -0.0841 3.1100 C.ar 1 <0> -0.1025 11 O1 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5489 12 H2 0.9598 1.4946 -2.4371 H 1 <0> 0.1221 13 H3 -0.0480 0.0274 -2.4353 H 1 <0> 0.1229 14 H4 -0.6089 1.4914 -3.2783 H 1 <0> 0.1273 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1431 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1351 17 H7 1.4063 2.6902 2.4932 H 1 <0> 0.1221 18 H8 2.5917 1.8793 4.4933 H 1 <0> 0.1321 19 H9 1.8593 -0.1934 5.6027 H 1 <0> 0.1325 20 H10 -0.0633 -1.4510 4.7165 H 1 <0> 0.1326 21 H11 -1.2539 -0.6356 2.7214 H 1 <0> 0.1274 22 H12 0.1297 3.4134 1.2685 H 1 <0> 0.3884 23 N1 -0.7320 1.5785 -1.1818 N.4 1 <0> -0.5162 24 H13 -1.6952 1.2230 -1.1667 H 1 <0> 0.4358 25 H14 -0.7459 2.6050 -1.1683 H 1 <0> 0.4382 @BOND 1 1 12 1 2 1 13 1 3 1 14 1 4 1 23 1 5 2 3 1 6 2 15 1 7 2 16 1 8 2 23 1 9 3 4 1 10 3 5 1 11 3 11 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 9 ar 19 8 19 1 20 9 10 ar 21 9 20 1 22 10 21 1 23 11 22 1 24 23 24 1 25 23 25 1 @MOLECULE ZINC02386791 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2269 1.4922 0.1478 C.3 1 <0> -0.1556 2 C2 0.0030 -0.0133 0.0008 C.3 1 <0> -0.0847 3 H1 0.5244 -0.2114 -0.9357 H 1 <0> 0.0747 4 C3 -1.3449 -0.7371 -0.0028 C.3 1 <0> -0.1135 5 C4 -2.1411 -0.3262 -1.2431 C.3 1 <0> -0.1525 6 C5 -3.4890 -1.0501 -1.2467 C.3 1 <0> 0.1098 7 H2 -4.0104 -0.8519 -0.3102 H 1 <0> 0.0956 8 C6 -4.3351 -0.5466 -2.4178 C.3 1 <0> -0.1296 9 C7 -3.6635 -0.9352 -3.7364 C.3 1 <0> -0.1553 10 C8 -5.7274 -1.1773 -2.3493 C.3 1 <0> -0.1453 11 O1 -3.2743 -2.4561 -1.3840 O.3 1 <0> -0.5587 12 C9 0.8491 -0.5168 1.1719 C.3 1 <0> -0.0718 13 H3 0.3741 -0.2591 2.1185 H 1 <0> 0.0690 14 C10 1.0474 -2.0497 1.0707 C.3 1 <0> -0.1200 15 C11 2.5812 -2.2916 1.0356 C.3 1 <0> -0.1165 16 C12 3.1416 -1.0381 1.7165 C.3 1 <0> -0.0829 17 H4 2.9923 -1.0938 2.7948 H 1 <0> 0.0715 18 C13 2.2518 0.0789 1.1050 C.3 1 <0> -0.0547 19 C14 2.4903 1.3367 1.9187 C.3 1 <0> -0.1065 20 C15 3.9559 1.7445 1.7025 C.3 1 <0> -0.1201 21 C16 4.9183 0.6280 2.0981 C.3 1 <0> -0.0669 22 H5 4.8312 0.4637 3.1721 H 1 <0> 0.0627 23 C17 4.5892 -0.7065 1.4016 C.3 1 <0> -0.0686 24 H6 4.7272 -0.6058 0.3251 H 1 <0> 0.0810 25 C18 5.5008 -1.7986 1.9721 C.3 1 <0> -0.0828 26 C19 6.9334 -1.3818 1.8083 C.2 1 <0> -0.1537 27 C20 7.3063 -0.1373 1.7443 C.2 1 <0> -0.1060 28 C21 6.3460 1.0491 1.7925 C.3 1 <0> -0.0115 29 C22 6.8385 2.0391 2.8521 C.3 1 <0> -0.1054 30 C23 8.2812 2.4412 2.5396 C.3 1 <0> -0.1126 31 C24 9.1876 1.2114 2.6164 C.3 1 <0> 0.1096 32 H7 9.0897 0.7486 3.5984 H 1 <0> 0.0484 33 C25 8.7876 0.1629 1.5864 C.3 1 <0> -0.1197 34 O2 10.5452 1.6066 2.4091 O.3 1 <0> -0.5681 35 C26 6.3521 1.7742 0.4452 C.3 1 <0> -0.1484 36 C27 2.6463 0.3157 -0.3541 C.3 1 <0> -0.1505 37 H8 0.7343 2.0015 0.2168 H 1 <0> 0.0631 38 H9 -0.7730 1.8627 -0.7196 H 1 <0> 0.0516 39 H10 -0.8058 1.6848 1.0511 H 1 <0> 0.0517 40 H11 -1.1788 -1.8143 -0.0181 H 1 <0> 0.0712 41 H12 -1.9040 -0.4684 0.8934 H 1 <0> 0.0579 42 H13 -2.3072 0.7509 -1.2278 H 1 <0> 0.0713 43 H14 -1.5820 -0.5950 -2.1393 H 1 <0> 0.0651 44 H15 -4.4245 0.5383 -2.3615 H 1 <0> 0.0759 45 H16 -3.5741 -2.0200 -3.7927 H 1 <0> 0.0569 46 H17 -4.2663 -0.5765 -4.5707 H 1 <0> 0.0586 47 H18 -2.6716 -0.4859 -3.7852 H 1 <0> 0.0578 48 H19 -6.2059 -0.9004 -1.4099 H 1 <0> 0.0533 49 H20 -6.3302 -0.8186 -3.1837 H 1 <0> 0.0527 50 H21 -5.6380 -2.2621 -2.4057 H 1 <0> 0.0608 51 H22 -2.8140 -2.7062 -2.1969 H 1 <0> 0.3705 52 H23 0.6110 -2.5416 1.9400 H 1 <0> 0.0604 53 H24 0.5882 -2.4269 0.1570 H 1 <0> 0.0667 54 H25 2.8436 -3.1867 1.5995 H 1 <0> 0.0616 55 H26 2.9369 -2.3638 0.0078 H 1 <0> 0.0656 56 H27 1.8289 2.1321 1.5754 H 1 <0> 0.0673 57 H28 2.3129 1.1349 2.9751 H 1 <0> 0.0606 58 H29 4.1058 1.9866 0.6504 H 1 <0> 0.0743 59 H30 4.1710 2.6283 2.3031 H 1 <0> 0.0596 60 H31 5.2814 -1.9398 3.0304 H 1 <0> 0.0719 61 H32 5.3297 -2.7322 1.4363 H 1 <0> 0.0705 62 H33 7.6891 -2.1503 1.7408 H 1 <0> 0.1031 63 H34 6.2041 2.9255 2.8442 H 1 <0> 0.0731 64 H35 6.7964 1.5703 3.8352 H 1 <0> 0.0635 65 H36 8.3302 2.8658 1.5369 H 1 <0> 0.0741 66 H37 8.6156 3.1839 3.2639 H 1 <0> 0.0708 67 H38 9.3630 -0.7551 1.7058 H 1 <0> 0.0725 68 H39 8.9730 0.5874 0.5997 H 1 <0> 0.0759 69 H40 11.1773 0.8756 2.4444 H 1 <0> 0.3779 70 H41 5.7068 2.6508 0.5014 H 1 <0> 0.0651 71 H42 7.3686 2.0861 0.2050 H 1 <0> 0.0568 72 H43 5.9854 1.1021 -0.3307 H 1 <0> 0.0546 73 H44 2.0132 1.0942 -0.7799 H 1 <0> 0.0591 74 H45 3.6893 0.6288 -0.4024 H 1 <0> 0.0614 75 H46 2.5175 -0.6071 -0.9197 H 1 <0> 0.0545 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 10 1 19 8 44 1 20 9 45 1 21 9 46 1 22 9 47 1 23 10 48 1 24 10 49 1 25 10 50 1 26 11 51 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 52 1 32 14 53 1 33 15 16 1 34 15 54 1 35 15 55 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 36 1 41 19 20 1 42 19 56 1 43 19 57 1 44 20 21 1 45 20 58 1 46 20 59 1 47 21 22 1 48 21 28 1 49 21 23 1 50 23 24 1 51 23 25 1 52 25 26 1 53 25 60 1 54 25 61 1 55 26 27 2 56 26 62 1 57 27 33 1 58 27 28 1 59 28 29 1 60 28 35 1 61 29 30 1 62 29 63 1 63 29 64 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 33 1 69 31 34 1 70 33 67 1 71 33 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC00155973 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0244 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3125 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1018 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1791 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0376 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1370 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1038 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0529 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4872 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.0670 11 H1 1.9777 1.3825 -4.2037 H 1 <0> 0.1016 12 C9 3.8931 0.4594 -4.0217 C.2 1 <0> 0.4794 13 O3 4.6503 -0.0396 -4.8367 O.co2 1 <0> -0.6805 14 O4 4.3417 1.0231 -3.0381 O.co2 1 <0> -0.6855 15 O5 2.1307 -0.2203 -5.4983 O.3 1 <0> -0.5515 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0591 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0535 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0965 19 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1316 20 H6 2.3175 -2.3124 -4.0537 H 1 <0> 0.1267 21 H7 1.3136 -3.6837 -2.2735 H 1 <0> 0.1326 22 H8 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3769 23 H9 2.4806 -1.1168 -5.5928 H 1 <0> 0.3710 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 21 1 16 8 9 1 17 9 22 1 18 10 11 1 19 10 12 1 20 10 15 1 21 12 13 2 22 12 14 1 23 15 23 1 @MOLECULE ZINC02032650 21 20 0 0 0 SMALL USER_CHARGES (3S)-3-methylhexanedioic acid @ATOM 1 C1 -2.4533 0.1281 1.3218 C.3 1 <0> -0.1426 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0748 3 H1 -2.3667 0.2518 -0.8272 H 1 <0> 0.0627 4 C3 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.0923 5 C4 -4.9510 0.6606 -0.2220 C.3 1 <0> -0.1554 6 C5 -6.2632 1.3929 -0.3356 C.2 1 <0> 0.4600 7 O1 -6.2845 2.6008 -0.3181 O.co2 1 <0> -0.6446 8 C6 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1517 9 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4627 10 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6385 11 H2 -2.5655 0.8061 2.1678 H 1 <0> 0.0343 12 H3 -3.2721 -0.5914 1.3217 H 1 <0> 0.0411 13 H4 -1.5042 -0.4015 1.4040 H 1 <0> 0.0732 14 H5 -3.9643 2.2844 0.7929 H 1 <0> 0.0528 15 H6 -3.7948 2.3132 -0.9787 H 1 <0> 0.0523 16 H7 -4.7978 0.0494 -1.1114 H 1 <0> 0.0594 17 H8 -4.9673 0.0206 0.6602 H 1 <0> 0.0636 18 H9 -1.3915 2.5607 0.9126 H 1 <0> 0.0596 19 H10 -1.4000 2.5704 -0.8673 H 1 <0> 0.0599 20 O3 -7.4084 0.7032 -0.4564 O.co2 1 <0> -0.7906 21 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7910 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 2 15 6 20 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 21 1 @MOLECULE ZINC04096816 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0769 1.5206 0.0532 C.3 1 <0> -0.1606 2 C2 0.0023 -0.0064 0.0017 C.3 1 <0> -0.1136 3 H1 0.4607 -0.3150 -0.9379 H 1 <0> 0.0757 4 C3 0.8476 -0.5131 1.1721 C.3 1 <0> -0.0658 5 H2 0.3737 -0.2548 2.1191 H 1 <0> 0.0674 6 C4 1.0417 -2.0465 1.0697 C.3 1 <0> -0.1118 7 C5 2.5748 -2.2924 1.0337 C.3 1 <0> -0.1209 8 C6 3.1388 -1.0409 1.7153 C.3 1 <0> -0.0823 9 H3 2.9898 -1.0970 2.7936 H 1 <0> 0.0707 10 C7 2.2518 0.0789 1.1050 C.3 1 <0> -0.0556 11 C8 2.4941 1.3354 1.9195 C.3 1 <0> -0.1077 12 C9 3.9606 1.7395 1.7030 C.3 1 <0> -0.1199 13 C10 4.9202 0.6201 2.0973 C.3 1 <0> -0.0670 14 H4 4.8331 0.4553 3.1713 H 1 <0> 0.0625 15 C11 4.5872 -0.7130 1.4000 C.3 1 <0> -0.0684 16 H5 4.7250 -0.6119 0.3235 H 1 <0> 0.0805 17 C12 5.4961 -1.8080 1.9693 C.3 1 <0> -0.0827 18 C13 6.9297 -1.3949 1.8052 C.2 1 <0> -0.1535 19 C14 7.3060 -0.1514 1.7420 C.2 1 <0> -0.1063 20 C15 6.3489 1.0376 1.7914 C.3 1 <0> -0.0114 21 C16 6.8445 2.0255 2.8515 C.3 1 <0> -0.1054 22 C17 8.2882 2.4239 2.5387 C.3 1 <0> -0.1126 23 C18 9.1913 1.1916 2.6142 C.3 1 <0> 0.1096 24 H6 9.0926 0.7284 3.5959 H 1 <0> 0.0484 25 C19 8.7880 0.1449 1.5836 C.3 1 <0> -0.1196 26 O1 10.5498 1.5833 2.4066 O.3 1 <0> -0.5681 27 C20 6.3564 1.7636 0.4446 C.3 1 <0> -0.1483 28 C21 2.6463 0.3157 -0.3541 C.3 1 <0> -0.1551 29 C22 -1.4071 -0.5938 0.0987 C.3 1 <0> 0.1110 30 H7 -1.8655 -0.2852 1.0382 H 1 <0> 0.0936 31 C23 -2.2524 -0.0871 -1.0717 C.3 1 <0> -0.1546 32 C24 -3.6939 -0.5730 -0.9076 C.3 1 <0> -0.1105 33 C25 -4.5392 -0.0663 -2.0780 C.3 1 <0> -0.0983 34 C26 -4.0432 -0.7023 -3.3782 C.3 1 <0> -0.1488 35 C27 -6.0039 -0.4456 -1.8511 C.3 1 <0> -0.1488 36 O2 -1.3332 -2.0200 0.0506 O.3 1 <0> -0.5536 37 H8 0.9301 1.9353 0.1013 H 1 <0> 0.0735 38 H9 -0.5791 1.8888 -0.8414 H 1 <0> 0.0547 39 H10 -0.6380 1.8258 0.9365 H 1 <0> 0.0539 40 H11 0.6043 -2.5378 1.9388 H 1 <0> 0.0601 41 H12 0.5810 -2.4217 0.1559 H 1 <0> 0.0748 42 H13 2.8350 -3.1887 1.5968 H 1 <0> 0.0599 43 H14 2.9298 -2.3648 0.0057 H 1 <0> 0.0634 44 H15 1.8347 2.1329 1.5770 H 1 <0> 0.0675 45 H16 2.3166 1.1333 2.9758 H 1 <0> 0.0606 46 H17 4.1107 1.9819 0.6509 H 1 <0> 0.0741 47 H18 4.1784 2.6223 2.3041 H 1 <0> 0.0596 48 H19 5.2768 -1.9494 3.0276 H 1 <0> 0.0718 49 H20 5.3223 -2.7408 1.4329 H 1 <0> 0.0705 50 H21 7.6834 -2.1654 1.7368 H 1 <0> 0.1030 51 H22 6.2126 2.9136 2.8446 H 1 <0> 0.0730 52 H23 6.8016 1.5560 3.8343 H 1 <0> 0.0635 53 H24 8.3379 2.8491 1.5363 H 1 <0> 0.0740 54 H25 8.6249 3.1652 3.2634 H 1 <0> 0.0708 55 H26 9.3610 -0.7747 1.7021 H 1 <0> 0.0725 56 H27 8.9742 0.5696 0.5972 H 1 <0> 0.0759 57 H28 11.1800 0.8506 2.4411 H 1 <0> 0.3779 58 H29 5.7134 2.6419 0.5017 H 1 <0> 0.0650 59 H30 7.3736 2.0729 0.2043 H 1 <0> 0.0567 60 H31 5.9875 1.0931 -0.3316 H 1 <0> 0.0545 61 H32 2.0132 1.0942 -0.7799 H 1 <0> 0.0628 62 H33 3.6893 0.6288 -0.4024 H 1 <0> 0.0613 63 H34 2.5175 -0.6071 -0.9197 H 1 <0> 0.0539 64 H35 -2.2358 1.0026 -1.0870 H 1 <0> 0.0725 65 H36 -1.8442 -0.4699 -2.0071 H 1 <0> 0.0657 66 H37 -3.7105 -1.6627 -0.8924 H 1 <0> 0.0678 67 H38 -4.1021 -0.1902 0.0278 H 1 <0> 0.0590 68 H39 -4.4511 1.0179 -2.1472 H 1 <0> 0.0664 69 H40 -4.6454 -0.3414 -4.2120 H 1 <0> 0.0520 70 H41 -2.9997 -0.4321 -3.5399 H 1 <0> 0.0545 71 H42 -4.1312 -1.7865 -3.3090 H 1 <0> 0.0540 72 H43 -6.3572 0.0074 -0.9248 H 1 <0> 0.0534 73 H44 -6.6061 -0.0847 -2.6849 H 1 <0> 0.0533 74 H45 -6.0919 -1.5299 -1.7819 H 1 <0> 0.0542 75 H46 -0.9350 -2.3661 -0.7598 H 1 <0> 0.3700 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 28 1 22 11 12 1 23 11 44 1 24 11 45 1 25 12 13 1 26 12 46 1 27 12 47 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 2 37 18 50 1 38 19 25 1 39 19 20 1 40 20 21 1 41 20 27 1 42 21 22 1 43 21 51 1 44 21 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 58 1 55 27 59 1 56 27 60 1 57 28 61 1 58 28 62 1 59 28 63 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 64 1 65 31 65 1 66 32 33 1 67 32 66 1 68 32 67 1 69 33 34 1 70 33 35 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 @MOLECULE ZINC13523714 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1149 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1189 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1000 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0799 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0969 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1191 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0407 8 H1 4.4363 -0.3976 0.7151 H 1 <0> 0.1395 9 C8 4.2460 -1.1793 -1.3910 C.3 1 <0> 0.0406 10 H2 5.3262 -1.1842 -1.5366 H 1 <0> 0.1396 11 O1 3.6997 -2.0825 -0.4251 O.3 1 <0> -0.3349 12 C9 3.4224 -0.8760 -2.6161 C.ar 1 <0> -0.0797 13 C10 2.3278 -1.6617 -2.9250 C.ar 1 <0> -0.0964 14 C11 1.5724 -1.3835 -4.0487 C.ar 1 <0> -0.1190 15 C12 1.9112 -0.3193 -4.8633 C.ar 1 <0> -0.1150 16 C13 3.0053 0.4670 -4.5539 C.ar 1 <0> -0.1191 17 C14 3.7582 0.1913 -3.4278 C.ar 1 <0> -0.1006 18 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1226 19 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1247 20 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1244 21 H6 1.2231 -1.7588 -0.0179 H 1 <0> 0.1224 22 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1228 23 H8 2.0631 -2.4932 -2.2886 H 1 <0> 0.1225 24 H9 0.7176 -1.9978 -4.2905 H 1 <0> 0.1227 25 H10 1.3214 -0.1024 -5.7416 H 1 <0> 0.1226 26 H11 3.2703 1.2982 -5.1905 H 1 <0> 0.1248 27 H12 4.6108 0.8079 -3.1840 H 1 <0> 0.1245 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 11 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 12 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 23 1 23 14 15 ar 24 14 24 1 25 15 16 ar 26 15 25 1 27 16 17 ar 28 16 26 1 29 17 27 1 @MOLECULE ZINC02516115 34 33 0 0 0 SMALL USER_CHARGES 2-(4-amino-4-carboxy-butanoyl)amino-3-methyl-butanoic acid @ATOM 1 C1 -1.1931 1.9439 2.5136 C.3 1 <0> -0.1435 2 C2 -1.4165 2.8114 1.2733 C.3 1 <0> -0.0803 3 C3 -0.3439 3.9007 1.2129 C.3 1 <0> -0.1566 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0990 5 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0877 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4662 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6356 8 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.6996 9 C6 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5115 10 O2 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5352 11 C7 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1500 12 C8 -4.3135 -0.9602 -2.5825 C.3 1 <0> -0.1142 13 C9 -5.4628 -1.9702 -2.5826 C.3 1 <0> -0.0149 14 H2 -6.3208 -1.5443 -2.0624 H 1 <0> 0.1379 15 C10 -5.8469 -2.2940 -4.0034 C.2 1 <0> 0.4603 16 O3 -5.4491 -3.3113 -4.5198 O.co2 1 <0> -0.6188 17 H3 -0.2077 1.4809 2.4605 H 1 <0> 0.0666 18 H4 -1.2551 2.5648 3.4073 H 1 <0> 0.0495 19 H5 -1.9573 1.1678 2.5567 H 1 <0> 0.0422 20 H6 -2.4019 3.2743 1.3264 H 1 <0> 0.0579 21 H7 -0.5031 4.5187 0.3292 H 1 <0> 0.0449 22 H8 -0.4059 4.5217 2.1066 H 1 <0> 0.0383 23 H9 0.6415 3.4378 1.1598 H 1 <0> 0.1057 24 H10 -2.8387 0.7030 0.8562 H 1 <0> 0.3902 25 H11 -3.7211 -1.4123 -0.5613 H 1 <0> 0.0809 26 H12 -4.8922 -0.0795 -0.7036 H 1 <0> 0.0997 27 H13 -4.5991 -0.0849 -3.1659 H 1 <0> 0.1182 28 H14 -3.4279 -1.4177 -3.0236 H 1 <0> 0.0927 29 H15 -5.7971 -3.8565 -1.8287 H 1 <0> 0.4297 30 H16 -4.2410 -3.6124 -2.3623 H 1 <0> 0.4364 31 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7547 32 O5 -6.6310 -1.4524 -4.6951 O.co2 1 <0> -0.7055 33 N2 -5.0295 -3.1885 -1.8762 N.4 1 <0> -0.6271 34 H17 -4.7412 -2.9411 -0.9223 H 1 <0> 0.4208 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 31 1 16 8 9 am 17 8 24 1 18 9 10 2 19 9 11 1 20 11 12 1 21 11 25 1 22 11 26 1 23 12 13 1 24 12 27 1 25 12 28 1 26 13 14 1 27 13 15 1 28 13 33 1 29 15 16 2 30 15 32 1 31 29 33 1 32 30 33 1 33 33 34 1 @MOLECULE ZINC03927222 77 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 12.6672 4.9408 5.1914 C.3 1 <0> -0.2087 2 C2 12.4864 4.3530 3.7904 C.3 1 <0> 0.0954 3 H1 11.5327 3.8280 3.7371 H 1 <0> 0.1486 4 C3 13.6247 3.3736 3.4974 C.3 1 <0> -0.0289 5 H2 13.5575 2.5244 4.1774 H 1 <0> 0.1753 6 C4 13.5161 2.8881 2.0750 C.2 1 <0> 0.5131 7 O1 14.2161 3.3754 1.2127 O.2 1 <0> -0.5212 8 N1 12.6409 1.9124 1.7609 N.am 1 <0> -0.6798 9 C5 12.5352 1.4405 0.3781 C.3 1 <0> 0.1353 10 H3 12.6912 2.2762 -0.3041 H 1 <0> 0.1207 11 C6 13.5967 0.3687 0.1225 C.3 1 <0> -0.1323 12 C7 14.9882 1.0000 0.2017 C.3 1 <0> -0.1042 13 C8 16.0498 -0.0718 -0.0538 C.3 1 <0> -0.1617 14 C9 17.4412 0.5594 0.0254 C.3 1 <0> -0.0003 15 C10 11.1653 0.8550 0.1503 C.2 1 <0> 0.5253 16 O2 10.5071 0.4679 1.0925 O.2 1 <0> -0.5096 17 N2 10.6718 0.7618 -1.1003 N.am 1 <0> -0.5925 18 C11 11.3947 1.0993 -2.3371 C.3 1 <0> 0.0966 19 C12 10.4428 0.8126 -3.5176 C.3 1 <0> -0.1319 20 C13 9.4392 -0.2060 -2.9153 C.3 1 <0> -0.1211 21 C14 9.3169 0.3030 -1.4573 C.3 1 <0> 0.1191 22 H4 8.6095 1.1304 -1.4024 H 1 <0> 0.0943 23 C15 8.8850 -0.8164 -0.5455 C.2 1 <0> 0.5236 24 O3 9.7130 -1.5622 -0.0666 O.2 1 <0> -0.5239 25 N3 7.5787 -0.9889 -0.2622 N.am 1 <0> -0.6988 26 C16 7.1588 -2.0771 0.6242 C.3 1 <0> 0.1085 27 H5 7.9112 -2.2255 1.3988 H 1 <0> 0.0892 28 C17 5.8212 -1.7180 1.2743 C.3 1 <0> -0.1085 29 C18 6.0069 -0.5028 2.1853 C.3 1 <0> -0.1265 30 C19 4.6693 -0.1437 2.8354 C.3 1 <0> 0.0898 31 N4 4.8470 1.0199 3.7076 N.pl3 1 <0> -0.6844 32 C20 3.7752 1.5280 4.4028 C.cat 1 <0> 0.7368 33 N5 3.9421 2.6199 5.2213 N.pl3 1 <0> -0.8225 34 C21 7.0044 -3.3451 -0.1754 C.2 1 <0> 0.4526 35 O4 7.2226 -3.3403 -1.3639 O.co2 1 <0> -0.6226 36 O5 12.5046 5.4070 2.8256 O.3 1 <0> -0.5289 37 H6 13.6209 5.4658 5.2449 H 1 <0> 0.0615 38 H7 11.8562 5.6385 5.4001 H 1 <0> 0.1039 39 H8 12.6533 4.1369 5.9273 H 1 <0> 0.0915 40 H9 12.0810 1.5227 2.4505 H 1 <0> 0.4206 41 H10 13.5100 -0.4153 0.8747 H 1 <0> 0.0855 42 H11 13.4485 -0.0605 -0.8684 H 1 <0> 0.0949 43 H12 15.0750 1.7839 -0.5506 H 1 <0> 0.0859 44 H13 15.1365 1.4292 1.1926 H 1 <0> 0.0629 45 H14 15.9631 -0.8558 0.6984 H 1 <0> 0.0893 46 H15 15.9014 -0.5011 -1.0448 H 1 <0> 0.0953 47 H16 17.5280 1.3434 -0.7268 H 1 <0> 0.1358 48 H17 17.5895 0.9887 1.0163 H 1 <0> 0.1235 49 H18 18.3059 -0.9277 -1.1056 H 1 <0> 0.4418 50 H19 19.3889 -0.0774 -0.1729 H 1 <0> 0.4420 51 H20 12.2897 0.4835 -2.4246 H 1 <0> 0.0717 52 H21 11.6697 2.1540 -2.3306 H 1 <0> 0.0747 53 H22 10.9863 0.3706 -4.3527 H 1 <0> 0.0934 54 H23 9.9287 1.7209 -3.8315 H 1 <0> 0.0851 55 H24 9.8448 -1.2173 -2.9433 H 1 <0> 0.0916 56 H25 8.4783 -0.1583 -3.4276 H 1 <0> 0.1010 57 H26 6.9165 -0.3924 -0.6452 H 1 <0> 0.3894 58 H27 5.4653 -2.5630 1.8638 H 1 <0> 0.0970 59 H28 5.0919 -1.4830 0.4991 H 1 <0> 0.0713 60 H29 6.3628 0.3422 1.5958 H 1 <0> 0.0743 61 H30 6.7362 -0.7378 2.9604 H 1 <0> 0.0783 62 H31 4.3133 -0.9886 3.4249 H 1 <0> 0.0964 63 H32 3.9399 0.0914 2.0602 H 1 <0> 0.0939 64 H33 5.7208 1.4319 3.7946 H 1 <0> 0.4328 65 H34 2.3829 0.2007 3.7335 H 1 <0> 0.4534 66 H35 3.1859 2.9784 5.7119 H 1 <0> 0.4369 67 H36 4.8159 3.0319 5.3082 H 1 <0> 0.4324 68 H37 15.0011 4.8428 3.0669 H 1 <0> 0.4417 69 H38 15.0392 4.3294 4.6482 H 1 <0> 0.4478 70 H39 13.3255 5.9180 2.8169 H 1 <0> 0.3761 71 N6 18.4558 -0.4851 -0.2005 N.4 1 <0> -0.6495 72 H40 18.3787 -1.1956 0.5367 H 1 <0> 0.4406 73 N7 2.5572 1.0115 4.3274 N.pl3 1 <0> -0.7934 74 H41 1.7889 1.4274 4.8668 H 1 <0> 0.4563 75 O6 6.6244 -4.4799 0.4325 O.co2 1 <0> -0.7572 76 N8 14.9301 4.0324 3.6799 N.4 1 <0> -0.6303 77 H42 15.6784 3.3692 3.4466 H 1 <0> 0.4443 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 36 1 8 4 5 1 9 4 6 1 10 4 76 1 11 6 7 2 12 6 8 am 13 8 9 1 14 8 40 1 15 9 10 1 16 9 11 1 17 9 15 1 18 11 12 1 19 11 41 1 20 11 42 1 21 12 13 1 22 12 43 1 23 12 44 1 24 13 14 1 25 13 45 1 26 13 46 1 27 14 47 1 28 14 48 1 29 14 71 1 30 15 16 2 31 15 17 am 32 17 21 1 33 17 18 1 34 18 19 1 35 18 51 1 36 18 52 1 37 19 20 1 38 19 53 1 39 19 54 1 40 20 21 1 41 20 55 1 42 20 56 1 43 21 22 1 44 21 23 1 45 23 24 2 46 23 25 am 47 25 26 1 48 25 57 1 49 26 27 1 50 26 28 1 51 26 34 1 52 28 29 1 53 28 58 1 54 28 59 1 55 29 30 1 56 29 60 1 57 29 61 1 58 30 31 1 59 30 62 1 60 30 63 1 61 31 32 1 62 31 64 1 63 32 33 1 64 32 73 2 65 33 66 1 66 33 67 1 67 34 35 2 68 34 75 1 69 36 70 1 70 49 71 1 71 50 71 1 72 65 73 1 73 68 76 1 74 69 76 1 75 71 72 1 76 73 74 1 77 76 77 1 @MOLECULE ZINC02516165 40 39 0 0 0 SMALL USER_CHARGES 6-amino-2-(2-amino-4-carboxy-butanoyl)amino-hexanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1161 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1553 3 C3 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0043 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1125 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0988 6 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0958 7 C6 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4489 8 O1 0.4134 1.7002 3.3241 O.co2 1 <0> -0.6104 9 N1 -0.6447 3.0402 1.3356 N.am 1 <0> -0.6766 10 C7 -1.5740 3.7373 2.0189 C.2 1 <0> 0.5083 11 O2 -2.4799 3.1552 2.5768 O.2 1 <0> -0.5316 12 C8 -1.4874 5.2402 2.0896 C.3 1 <0> 0.0153 13 H2 -1.1808 5.6325 1.1200 H 1 <0> 0.1514 14 C9 -0.4609 5.6425 3.1503 C.3 1 <0> -0.1219 15 C10 -0.2815 7.1619 3.1360 C.3 1 <0> -0.1690 16 C11 0.7297 7.5582 4.1808 C.2 1 <0> 0.4538 17 O3 1.2531 6.7122 4.8665 O.co2 1 <0> -0.6193 18 H3 -1.7753 1.2154 -1.2238 H 1 <0> 0.0738 19 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0678 20 H5 0.9860 1.4765 -2.4981 H 1 <0> 0.0892 21 H6 -0.0218 0.0093 -2.4963 H 1 <0> 0.0910 22 H7 -1.7991 1.2288 -3.7221 H 1 <0> 0.1303 23 H8 -0.7913 2.6960 -3.7239 H 1 <0> 0.1319 24 H9 -0.5588 1.4541 -5.7714 H 1 <0> 0.4372 25 H10 0.8797 1.4149 -4.9377 H 1 <0> 0.4372 26 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0966 27 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0703 28 H13 0.0799 3.5058 0.8893 H 1 <0> 0.3997 29 H14 -0.8113 5.3273 4.1331 H 1 <0> 0.0989 30 H15 0.4931 5.1620 2.9334 H 1 <0> 0.1195 31 H16 0.0690 7.4771 2.1532 H 1 <0> 0.0778 32 H17 -1.2355 7.6425 3.3529 H 1 <0> 0.0587 33 H18 -3.4835 5.5929 1.7294 H 1 <0> 0.4299 34 H19 -3.1086 5.4412 3.3426 H 1 <0> 0.4442 35 N2 -0.0914 1.1073 -4.9354 N.4 1 <0> -0.6476 36 H20 -0.1178 0.0809 -4.9382 H 1 <0> 0.4401 37 O4 -0.0315 -0.3525 2.6371 O.co2 1 <0> -0.7555 38 O5 1.0488 8.8510 4.3496 O.co2 1 <0> -0.7607 39 N3 -2.7962 5.8147 2.4478 N.4 1 <0> -0.6282 40 H21 -2.7077 6.8349 2.5232 H 1 <0> 0.4428 @BOND 1 1 2 1 2 1 4 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 35 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 37 1 19 9 10 am 20 9 28 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 39 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 17 2 33 16 38 1 34 24 35 1 35 25 35 1 36 33 39 1 37 34 39 1 38 35 36 1 39 39 40 1 @MOLECULE ZINC49642695 16 16 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0155 1.2916 0.0091 C.2 1 <0> 0.2530 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5246 3 C2 -1.4058 -0.4404 0.0137 C.3 1 <0> 0.1085 4 C3 -2.1701 0.8700 0.0283 C.cat 1 <0> 0.0611 5 N2 -1.2507 1.8030 0.0294 N.pl3 1 <0> -0.5597 6 N3 -3.5185 1.0393 0.0426 N.pl3 1 <0> -0.7905 7 C4 -1.7040 -1.2449 1.2526 C.2 1 <0> 0.5156 8 O1 -0.9671 -1.1746 2.2133 O.2 1 <0> -0.5261 9 N4 -2.7896 -2.0426 1.2930 N.am 1 <0> -0.8576 10 H1 0.8783 1.8978 0.0039 H 1 <0> 0.2009 11 H2 -4.1045 0.2663 0.0443 H 1 <0> 0.4121 12 H3 -3.8950 1.9333 0.0512 H 1 <0> 0.4000 13 H4 -3.3790 -2.0989 0.5246 H 1 <0> 0.3969 14 H5 -2.9815 -2.5605 2.0904 H 1 <0> 0.3988 15 H6 -1.6385 -1.0153 -0.8827 H 1 <0> 0.1012 16 H7 -1.4435 2.7536 0.0372 H 1 <0> 0.4102 @BOND 1 1 2 2 2 1 10 1 3 1 5 1 4 2 3 1 5 3 7 1 6 3 15 1 7 3 4 1 8 4 5 2 9 4 6 1 10 5 16 1 11 6 11 1 12 6 12 1 13 7 8 2 14 7 9 am 15 9 13 1 16 9 14 1 @MOLECULE ZINC02560357 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3724 0.0096 C.ar 1 <0> -0.0975 2 C2 1.1598 2.1009 0.0023 C.ar 1 <0> -0.1287 3 C3 2.3766 1.4339 -0.0130 C.ar 1 <0> -0.0099 4 C4 2.3979 0.0699 -0.0205 C.ar 1 <0> -0.6368 5 C5 1.2234 -0.6959 -0.0134 C.ar 1 <0> -0.0870 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0665 7 C7 1.5030 -2.1391 -0.0246 C.2 1 <0> 0.4613 8 O1 0.4870 -3.0317 -0.0203 O.3 1 <0> -0.6383 9 N1 2.7297 -2.5463 -0.0391 N.2 1 <0> -0.8994 10 S1 3.6711 -1.1625 -0.0403 S.o2 1 <0> 2.5478 11 O2 4.3526 -1.1012 1.2051 O.2 1 <0> -0.9844 12 O3 4.3279 -1.0865 -1.2981 O.2 1 <0> -0.9844 13 H1 -0.9636 1.8914 0.0260 H 1 <0> 0.1289 14 H2 1.1312 3.1805 0.0080 H 1 <0> 0.1309 15 H3 3.3015 1.9914 -0.0191 H 1 <0> 0.1290 16 H4 -0.9273 -0.5542 0.0083 H 1 <0> 0.1351 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 9 2 15 9 10 1 16 10 11 2 17 10 12 2 @MOLECULE ZINC04554508 22 23 0 0 0 SMALL USER_CHARGES 3-(2-hydroxyethylidene)-6-oxo-2-oxa-5-azabicyclo[3.2.0]heptane-4-carboxylic acid @ATOM 1 C1 2.5932 -0.5340 -1.2834 C.3 1 <0> -0.1936 2 C2 2.8939 0.9566 -1.3491 C.3 1 <0> 0.2129 3 H1 3.9430 1.2033 -1.5119 H 1 <0> 0.1379 4 N1 2.4414 1.0536 0.0441 N.am 1 <0> -0.5346 5 C3 2.2202 -0.2636 0.1433 C.2 1 <0> 0.5235 6 O1 1.8526 -0.9762 1.0533 O.2 1 <0> -0.4562 7 C4 1.2804 1.9752 0.0004 C.3 1 <0> 0.0439 8 H2 1.3144 2.6790 0.8321 H 1 <0> 0.1163 9 C5 1.4697 2.6992 -1.3282 C.2 1 <0> 0.0762 10 C6 1.2135 3.9588 -1.6151 C.2 1 <0> -0.1709 11 C7 0.6598 4.8756 -0.5549 C.3 1 <0> 0.1235 12 O2 1.3588 6.1214 -0.5901 O.3 1 <0> -0.5737 13 O3 1.9753 1.7170 -2.1517 O.3 1 <0> -0.3071 14 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4629 15 O4 -0.0995 0.1601 -0.5937 O.co2 1 <0> -0.6079 16 H3 3.4723 -1.1680 -1.3982 H 1 <0> 0.1096 17 H4 1.7562 -0.8466 -1.9078 H 1 <0> 0.1373 18 H5 1.4001 4.3347 -2.6102 H 1 <0> 0.1323 19 H6 -0.4002 5.0482 -0.7413 H 1 <0> 0.0627 20 H7 0.7862 4.4156 0.4252 H 1 <0> 0.0602 21 H8 1.0542 6.7620 0.0671 H 1 <0> 0.3797 22 O5 -1.0745 1.6797 0.6806 O.co2 1 <0> -0.7351 @BOND 1 1 5 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 am 9 4 7 1 10 5 6 2 11 7 8 1 12 7 9 1 13 7 14 1 14 9 10 2 15 9 13 1 16 10 11 1 17 10 18 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 21 1 22 14 15 2 23 14 22 1 @MOLECULE ZINC04554509 22 23 0 0 0 SMALL USER_CHARGES 3-(2-hydroxyethylidene)-6-oxo-2-oxa-5-azabicyclo[3.2.0]heptane-4-carboxylic acid @ATOM 1 C1 -1.6755 -2.2721 -1.2267 C.3 1 <0> -0.2285 2 C2 -1.5396 -0.7842 -1.5753 C.3 1 <0> 0.2264 3 H1 -2.4200 -0.3376 -2.0374 H 1 <0> 0.1673 4 N1 -1.3722 -0.5492 -0.1211 N.am 1 <0> -0.5090 5 C3 -1.5525 -1.8537 0.2239 C.2 1 <0> 0.4980 6 O1 -1.5975 -2.4484 1.2800 O.2 1 <0> -0.4572 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0456 8 H2 0.4956 -0.3880 0.8948 H 1 <0> 0.1086 9 C5 0.6785 -0.5298 -1.2594 C.2 1 <0> 0.0479 10 C6 1.9115 -0.9705 -1.4006 C.2 1 <0> -0.1594 11 C7 2.8435 -0.9941 -0.2165 C.3 1 <0> 0.1250 12 O2 3.5368 -2.2431 -0.1808 O.3 1 <0> -0.5752 13 O3 -0.3035 -0.4346 -2.2114 O.3 1 <0> -0.2987 14 C8 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4861 15 O4 -1.0728 2.0926 0.0185 O.co2 1 <0> -0.6020 16 H3 -2.6483 -2.6939 -1.4796 H 1 <0> 0.1171 17 H4 -0.8433 -2.8819 -1.5785 H 1 <0> 0.1235 18 H5 2.2548 -1.3150 -2.3649 H 1 <0> 0.1309 19 H6 3.5641 -0.1810 -0.3051 H 1 <0> 0.0684 20 H7 2.2682 -0.8714 0.7011 H 1 <0> 0.0532 21 H8 4.1555 -2.3286 0.5574 H 1 <0> 0.3796 22 O5 1.1348 2.1897 0.0030 O.co2 1 <0> -0.7476 @BOND 1 1 5 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 am 9 4 7 1 10 5 6 2 11 7 8 1 12 7 9 1 13 7 14 1 14 9 10 2 15 9 13 1 16 10 11 1 17 10 18 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 21 1 22 14 15 2 23 14 22 1 @MOLECULE ZINC72400150 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0171 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1465 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1825 4 C4 2.3963 0.0221 -0.0207 C.ar 1 <0> -0.1863 5 C5 1.2074 -0.6814 -0.0132 C.ar 1 <0> -0.0123 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0850 7 N1 -1.2702 -0.7602 0.0106 N.pl3 1 <0> 0.0386 8 O1 -2.3247 -0.1690 0.0243 O.2 1 <0> -0.1611 9 O2 -1.2550 -1.9691 0.0040 O.3 1 <0> -0.1613 10 O3 3.5484 2.1036 -0.0210 O.3 1 <0> -0.2841 11 C7 4.7565 1.3405 -0.0366 C.3 1 <0> 0.2192 12 H1 4.7187 0.5840 0.7472 H 1 <0> 0.0744 13 C8 5.9496 2.2685 0.2065 C.3 1 <0> 0.0686 14 H2 5.8634 2.7216 1.1941 H 1 <0> 0.0755 15 C9 7.2444 1.4537 0.1285 C.3 1 <0> 0.0910 16 H3 7.2520 0.7044 0.9201 H 1 <0> 0.0841 17 C10 7.3163 0.7593 -1.2350 C.3 1 <0> 0.0732 18 H4 8.2075 0.1331 -1.2783 H 1 <0> 0.0971 19 C11 6.0704 -0.1103 -1.4224 C.3 1 <0> 0.1118 20 H5 6.0500 -0.8860 -0.6569 H 1 <0> 0.0834 21 O4 4.9013 0.7033 -1.3075 O.3 1 <0> -0.3629 22 C12 6.1057 -0.7607 -2.8069 C.3 1 <0> 0.0922 23 O5 5.0046 -1.6621 -2.9379 O.3 1 <0> -0.5704 24 O6 7.3734 1.7433 -2.2696 O.3 1 <0> -0.3118 25 C13 8.7002 2.1415 -2.6205 C.3 1 <0> 0.2247 26 H6 9.2538 2.3976 -1.7172 H 1 <0> 0.0746 27 C14 8.6399 3.3602 -3.5451 C.3 1 <0> 0.0739 28 H7 8.1781 4.1949 -3.0177 H 1 <0> 0.0691 29 C15 10.0622 3.7438 -3.9649 C.3 1 <0> 0.0900 30 H8 10.6361 4.0345 -3.0850 H 1 <0> 0.0783 31 C16 10.7276 2.5379 -4.6353 C.3 1 <0> 0.0758 32 H9 11.7589 2.7846 -4.8876 H 1 <0> 0.0896 33 C17 10.7073 1.3509 -3.6686 C.3 1 <0> 0.1169 34 H10 11.2873 1.5966 -2.7790 H 1 <0> 0.0776 35 O7 9.3580 1.0662 -3.2938 O.3 1 <0> -0.3779 36 C18 11.3166 0.1254 -4.3526 C.3 1 <0> 0.0917 37 O8 11.4045 -0.9491 -3.4146 O.3 1 <0> -0.5706 38 O9 10.0129 2.1985 -5.8252 O.3 1 <0> -0.3107 39 C19 10.4863 2.8647 -6.9975 C.3 1 <0> 0.2253 40 H11 10.5633 3.9342 -6.8017 H 1 <0> 0.0737 41 C20 9.5079 2.6258 -8.1506 C.3 1 <0> 0.0727 42 H12 8.5382 3.0562 -7.9006 H 1 <0> 0.0691 43 C21 10.0522 3.2921 -9.4179 C.3 1 <0> 0.0784 44 H13 10.1143 4.3696 -9.2655 H 1 <0> 0.0753 45 C22 11.4480 2.7354 -9.7150 C.3 1 <0> 0.0920 46 H14 11.8657 3.2441 -10.5839 H 1 <0> 0.0697 47 C23 12.3514 2.9700 -8.5015 C.3 1 <0> 0.1167 48 H15 12.4529 4.0409 -8.3256 H 1 <0> 0.0763 49 O10 11.7721 2.3511 -7.3511 O.3 1 <0> -0.3782 50 C24 13.7306 2.3635 -8.7674 C.3 1 <0> 0.0896 51 O11 14.6079 2.6828 -7.6855 O.3 1 <0> -0.5695 52 O12 11.3568 1.3342 -9.9802 O.3 1 <0> -0.5292 53 O13 9.1811 3.0140 -10.5160 O.3 1 <0> -0.5502 54 O14 9.3644 1.2214 -8.3719 O.3 1 <0> -0.5270 55 O15 10.0109 4.8362 -4.8846 O.3 1 <0> -0.5470 56 O16 7.8678 3.0421 -4.7047 O.3 1 <0> -0.5256 57 O17 8.3670 2.3241 0.2834 O.3 1 <0> -0.5414 58 O18 5.9682 3.2933 -0.7892 O.3 1 <0> -0.5182 59 H16 -0.9594 1.9052 0.0260 H 1 <0> 0.1618 60 H17 1.1543 3.1664 0.0077 H 1 <0> 0.1561 61 H18 3.3375 -0.5074 -0.0330 H 1 <0> 0.1512 62 H19 1.2194 -1.7613 -0.0191 H 1 <0> 0.1575 63 H20 6.0361 0.0116 -3.5729 H 1 <0> 0.0693 64 H21 7.0402 -1.3086 -2.9272 H 1 <0> 0.0702 65 H22 4.9638 -2.1114 -3.7932 H 1 <0> 0.3864 66 H23 10.6864 -0.1740 -5.1900 H 1 <0> 0.0676 67 H24 12.3136 0.3713 -4.7178 H 1 <0> 0.0653 68 H25 11.7826 -1.7605 -3.7803 H 1 <0> 0.3831 69 H26 13.6407 1.2808 -8.8548 H 1 <0> 0.0682 70 H27 14.1340 2.7707 -9.6945 H 1 <0> 0.0616 71 H28 15.5023 2.3295 -7.7870 H 1 <0> 0.3824 72 H29 10.7950 1.1126 -10.7355 H 1 <0> 0.3836 73 H30 8.2771 3.3342 -10.3918 H 1 <0> 0.3856 74 H31 9.0274 0.7351 -7.6071 H 1 <0> 0.3790 75 H32 9.5952 5.6326 -4.5267 H 1 <0> 0.3814 76 H33 6.9557 2.7855 -4.5117 H 1 <0> 0.3777 77 H34 8.3814 2.8016 1.1242 H 1 <0> 0.3837 78 H35 5.1748 3.8461 -0.7994 H 1 <0> 0.3800 @BOND 1 1 6 ar 2 1 2 ar 3 1 59 1 4 2 3 ar 5 2 60 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 61 1 10 5 6 ar 11 5 62 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 58 1 22 15 16 1 23 15 17 1 24 15 57 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 63 1 33 22 64 1 34 23 65 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 56 1 42 29 30 1 43 29 31 1 44 29 55 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 66 1 53 36 67 1 54 37 68 1 55 38 39 1 56 39 40 1 57 39 49 1 58 39 41 1 59 41 42 1 60 41 43 1 61 41 54 1 62 43 44 1 63 43 45 1 64 43 53 1 65 45 46 1 66 45 47 1 67 45 52 1 68 47 48 1 69 47 49 1 70 47 50 1 71 50 51 1 72 50 69 1 73 50 70 1 74 51 71 1 75 52 72 1 76 53 73 1 77 54 74 1 78 55 75 1 79 56 76 1 80 57 77 1 81 58 78 1 @MOLECULE ZINC72400151 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0187 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1483 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1797 4 C4 2.3963 0.0221 -0.0207 C.ar 1 <0> -0.1829 5 C5 1.2074 -0.6814 -0.0132 C.ar 1 <0> -0.0129 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0836 7 N1 -1.2702 -0.7602 0.0106 N.pl3 1 <0> 0.0386 8 O1 -2.3247 -0.1690 0.0243 O.2 1 <0> -0.1620 9 O2 -1.2550 -1.9691 0.0040 O.3 1 <0> -0.1616 10 O3 3.5484 2.1036 -0.0210 O.3 1 <0> -0.3208 11 C7 4.7565 1.3405 -0.0366 C.3 1 <0> 0.2083 12 H1 4.7409 0.6524 -0.8818 H 1 <0> 0.1200 13 C8 5.9547 2.2842 -0.1688 C.3 1 <0> 0.0695 14 H2 5.8494 2.8822 -1.0740 H 1 <0> 0.0790 15 C9 6.0042 3.2080 1.0521 C.3 1 <0> 0.0929 16 H3 5.1074 3.8271 1.0775 H 1 <0> 0.0881 17 C10 6.0738 2.3544 2.3221 C.3 1 <0> 0.0778 18 H4 6.0536 3.0026 3.1982 H 1 <0> 0.0932 19 C11 4.8709 1.4081 2.3580 C.3 1 <0> 0.1033 20 H5 3.9509 1.9910 2.4012 H 1 <0> 0.0842 21 O4 4.8675 0.5989 1.1798 O.3 1 <0> -0.3485 22 C12 4.9647 0.5104 3.5934 C.3 1 <0> 0.0920 23 O5 3.7858 -0.2914 3.6902 O.3 1 <0> -0.5695 24 O6 7.2826 1.5924 2.3196 O.3 1 <0> -0.3160 25 C13 8.3880 2.2540 2.9380 C.3 1 <0> 0.2251 26 H6 8.4832 3.2606 2.5309 H 1 <0> 0.0745 27 C14 9.6726 1.4682 2.6623 C.3 1 <0> 0.0740 28 H7 9.8640 1.4478 1.5894 H 1 <0> 0.0688 29 C15 10.8426 2.1501 3.3781 C.3 1 <0> 0.0898 30 H8 10.9841 3.1519 2.9727 H 1 <0> 0.0785 31 C16 10.5275 2.2425 4.8743 C.3 1 <0> 0.0759 32 H9 11.3303 2.7760 5.3833 H 1 <0> 0.0896 33 C17 9.2099 2.9985 5.0645 C.3 1 <0> 0.1166 34 H10 9.3159 4.0149 4.6854 H 1 <0> 0.0776 35 O7 8.1702 2.3290 4.3484 O.3 1 <0> -0.3776 36 C18 8.8576 3.0432 6.5528 C.3 1 <0> 0.0917 37 O8 7.6914 3.8469 6.7423 O.3 1 <0> -0.5704 38 O9 10.4077 0.9270 5.4193 O.3 1 <0> -0.3107 39 C19 11.6364 0.3872 5.9102 C.3 1 <0> 0.2252 40 H11 12.4108 0.4970 5.1511 H 1 <0> 0.0737 41 C20 11.4479 -1.0967 6.2363 C.3 1 <0> 0.0727 42 H12 11.1940 -1.6402 5.3262 H 1 <0> 0.0690 43 C21 12.7511 -1.6531 6.8181 C.3 1 <0> 0.0784 44 H13 13.5422 -1.5850 6.0713 H 1 <0> 0.0753 45 C22 13.1385 -0.8316 8.0515 C.3 1 <0> 0.0920 46 H14 14.0936 -1.1855 8.4396 H 1 <0> 0.0697 47 C23 13.2617 0.6421 7.6553 C.3 1 <0> 0.1167 48 H15 14.0575 0.7553 6.9191 H 1 <0> 0.0763 49 O10 12.0258 1.0879 7.0932 O.3 1 <0> -0.3781 50 C24 13.5899 1.4777 8.8942 C.3 1 <0> 0.0895 51 O11 13.8195 2.8339 8.5068 O.3 1 <0> -0.5695 52 O12 12.1323 -0.9748 9.0560 O.3 1 <0> -0.5292 53 O13 12.5628 -3.0196 7.1916 O.3 1 <0> -0.5502 54 O14 10.3952 -1.2459 7.1911 O.3 1 <0> -0.5270 55 O15 12.0332 1.3837 3.1851 O.3 1 <0> -0.5469 56 O16 9.5282 0.1317 3.1471 O.3 1 <0> -0.5254 57 O17 7.1602 4.0443 0.9722 O.3 1 <0> -0.5475 58 O18 7.1596 1.5191 -0.2393 O.3 1 <0> -0.5113 59 H16 -0.9594 1.9052 0.0260 H 1 <0> 0.1607 60 H17 1.1543 3.1664 0.0077 H 1 <0> 0.1545 61 H18 3.3375 -0.5074 -0.0330 H 1 <0> 0.1568 62 H19 1.2194 -1.7613 -0.0191 H 1 <0> 0.1565 63 H20 5.8379 -0.1363 3.5072 H 1 <0> 0.0683 64 H21 5.0576 1.1291 4.4859 H 1 <0> 0.0670 65 H22 3.7765 -0.8866 4.4523 H 1 <0> 0.3850 66 H23 8.6642 2.0320 6.9109 H 1 <0> 0.0674 67 H24 9.6897 3.4731 7.1103 H 1 <0> 0.0652 68 H25 7.4095 3.9198 7.6644 H 1 <0> 0.3831 69 H26 12.7542 1.4359 9.5926 H 1 <0> 0.0682 70 H27 14.4845 1.0805 9.3738 H 1 <0> 0.0615 71 H28 14.0335 3.4226 9.2435 H 1 <0> 0.3824 72 H29 11.9981 -1.8858 9.3512 H 1 <0> 0.3836 73 H30 12.3093 -3.5965 6.4581 H 1 <0> 0.3855 74 H31 9.5402 -0.9096 6.8896 H 1 <0> 0.3790 75 H32 12.2881 1.2799 2.2581 H 1 <0> 0.3811 76 H33 8.8013 -0.3584 2.7390 H 1 <0> 0.3772 77 H34 7.1841 4.6084 0.1871 H 1 <0> 0.3823 78 H35 7.1943 0.9082 -0.9881 H 1 <0> 0.3762 @BOND 1 1 6 ar 2 1 2 ar 3 1 59 1 4 2 3 ar 5 2 60 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 61 1 10 5 6 ar 11 5 62 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 58 1 22 15 16 1 23 15 17 1 24 15 57 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 63 1 33 22 64 1 34 23 65 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 56 1 42 29 30 1 43 29 31 1 44 29 55 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 66 1 53 36 67 1 54 37 68 1 55 38 39 1 56 39 40 1 57 39 49 1 58 39 41 1 59 41 42 1 60 41 43 1 61 41 54 1 62 43 44 1 63 43 45 1 64 43 53 1 65 45 46 1 66 45 47 1 67 45 52 1 68 47 48 1 69 47 49 1 70 47 50 1 71 50 51 1 72 50 69 1 73 50 70 1 74 51 71 1 75 52 72 1 76 53 73 1 77 54 74 1 78 55 75 1 79 56 76 1 80 57 77 1 81 58 78 1 @MOLECULE ZINC72400152 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0171 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1464 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1815 4 C4 2.3963 0.0221 -0.0207 C.ar 1 <0> -0.1857 5 C5 1.2074 -0.6814 -0.0132 C.ar 1 <0> -0.0122 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0846 7 N1 -1.2702 -0.7602 0.0106 N.pl3 1 <0> 0.0386 8 O1 -2.3247 -0.1690 0.0243 O.2 1 <0> -0.1610 9 O2 -1.2550 -1.9691 0.0040 O.3 1 <0> -0.1612 10 O3 3.5484 2.1036 -0.0210 O.3 1 <0> -0.2854 11 C7 4.7565 1.3405 -0.0366 C.3 1 <0> 0.2229 12 H1 4.7187 0.5840 0.7472 H 1 <0> 0.0787 13 C8 5.9496 2.2685 0.2065 C.3 1 <0> 0.0644 14 H2 5.9644 3.0495 -0.5536 H 1 <0> 0.0931 15 C9 7.2444 1.4537 0.1285 C.3 1 <0> 0.0994 16 H3 7.2520 0.7044 0.9201 H 1 <0> 0.0802 17 C10 7.3163 0.7593 -1.2350 C.3 1 <0> 0.0708 18 H4 8.2075 0.1331 -1.2783 H 1 <0> 0.1079 19 C11 6.0704 -0.1103 -1.4224 C.3 1 <0> 0.1093 20 H5 6.0500 -0.8860 -0.6569 H 1 <0> 0.0890 21 O4 4.9013 0.7033 -1.3075 O.3 1 <0> -0.3682 22 C12 6.1057 -0.7607 -2.8069 C.3 1 <0> 0.0918 23 O5 5.0046 -1.6621 -2.9379 O.3 1 <0> -0.5693 24 O6 7.3734 1.7433 -2.2696 O.3 1 <0> -0.3376 25 C13 8.7002 2.1415 -2.6205 C.3 1 <0> 0.2223 26 H6 9.2538 2.3976 -1.7172 H 1 <0> 0.0801 27 C14 8.6399 3.3602 -3.5451 C.3 1 <0> 0.0689 28 H7 8.1781 4.1949 -3.0177 H 1 <0> 0.0669 29 C15 10.0622 3.7438 -3.9649 C.3 1 <0> 0.0907 30 H8 10.6361 4.0345 -3.0850 H 1 <0> 0.0807 31 C16 10.7276 2.5379 -4.6353 C.3 1 <0> 0.0751 32 H9 11.7589 2.7846 -4.8876 H 1 <0> 0.0916 33 C17 10.7073 1.3509 -3.6686 C.3 1 <0> 0.1161 34 H10 11.2873 1.5966 -2.7790 H 1 <0> 0.0799 35 O7 9.3580 1.0662 -3.2938 O.3 1 <0> -0.3742 36 C18 11.3166 0.1254 -4.3526 C.3 1 <0> 0.0917 37 O8 11.4045 -0.9491 -3.4146 O.3 1 <0> -0.5705 38 O9 10.0129 2.1985 -5.8252 O.3 1 <0> -0.3113 39 C19 10.4863 2.8647 -6.9975 C.3 1 <0> 0.2252 40 H11 10.5633 3.9342 -6.8017 H 1 <0> 0.0739 41 C20 9.5079 2.6258 -8.1506 C.3 1 <0> 0.0726 42 H12 8.5382 3.0562 -7.9006 H 1 <0> 0.0689 43 C21 10.0522 3.2921 -9.4179 C.3 1 <0> 0.0784 44 H13 10.1143 4.3696 -9.2655 H 1 <0> 0.0754 45 C22 11.4480 2.7354 -9.7150 C.3 1 <0> 0.0919 46 H14 11.8657 3.2441 -10.5839 H 1 <0> 0.0700 47 C23 12.3514 2.9700 -8.5015 C.3 1 <0> 0.1168 48 H15 12.4529 4.0409 -8.3256 H 1 <0> 0.0764 49 O10 11.7721 2.3511 -7.3511 O.3 1 <0> -0.3780 50 C24 13.7306 2.3635 -8.7674 C.3 1 <0> 0.0895 51 O11 14.6079 2.6828 -7.6855 O.3 1 <0> -0.5697 52 O12 11.3568 1.3342 -9.9802 O.3 1 <0> -0.5293 53 O13 9.1811 3.0140 -10.5160 O.3 1 <0> -0.5500 54 O14 9.3644 1.2214 -8.3719 O.3 1 <0> -0.5267 55 O15 10.0109 4.8362 -4.8846 O.3 1 <0> -0.5456 56 O16 7.8678 3.0421 -4.7047 O.3 1 <0> -0.5229 57 O17 8.3670 2.3241 0.2834 O.3 1 <0> -0.5495 58 O18 5.8358 2.8636 1.5007 O.3 1 <0> -0.5557 59 H16 -0.9594 1.9052 0.0260 H 1 <0> 0.1620 60 H17 1.1543 3.1664 0.0077 H 1 <0> 0.1563 61 H18 3.3375 -0.5074 -0.0330 H 1 <0> 0.1512 62 H19 1.2194 -1.7613 -0.0191 H 1 <0> 0.1577 63 H20 6.0361 0.0116 -3.5729 H 1 <0> 0.0693 64 H21 7.0402 -1.3086 -2.9272 H 1 <0> 0.0721 65 H22 4.9638 -2.1114 -3.7932 H 1 <0> 0.3873 66 H23 10.6864 -0.1740 -5.1900 H 1 <0> 0.0680 67 H24 12.3137 0.3713 -4.7178 H 1 <0> 0.0665 68 H25 11.7826 -1.7605 -3.7803 H 1 <0> 0.3839 69 H26 13.6407 1.2808 -8.8548 H 1 <0> 0.0684 70 H27 14.1340 2.7707 -9.6945 H 1 <0> 0.0618 71 H28 15.5023 2.3295 -7.7870 H 1 <0> 0.3826 72 H29 10.7950 1.1126 -10.7355 H 1 <0> 0.3838 73 H30 8.2771 3.3342 -10.3918 H 1 <0> 0.3857 74 H31 9.0274 0.7351 -7.6071 H 1 <0> 0.3788 75 H32 9.5952 5.6325 -4.5267 H 1 <0> 0.3818 76 H33 6.9557 2.7855 -4.5117 H 1 <0> 0.3775 77 H34 8.3814 2.8016 1.1242 H 1 <0> 0.3929 78 H35 5.0348 3.3918 1.6216 H 1 <0> 0.3941 @BOND 1 1 6 ar 2 1 2 ar 3 1 59 1 4 2 3 ar 5 2 60 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 61 1 10 5 6 ar 11 5 62 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 58 1 22 15 16 1 23 15 17 1 24 15 57 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 63 1 33 22 64 1 34 23 65 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 56 1 42 29 30 1 43 29 31 1 44 29 55 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 66 1 53 36 67 1 54 37 68 1 55 38 39 1 56 39 40 1 57 39 49 1 58 39 41 1 59 41 42 1 60 41 43 1 61 41 54 1 62 43 44 1 63 43 45 1 64 43 53 1 65 45 46 1 66 45 47 1 67 45 52 1 68 47 48 1 69 47 49 1 70 47 50 1 71 50 51 1 72 50 69 1 73 50 70 1 74 51 71 1 75 52 72 1 76 53 73 1 77 54 74 1 78 55 75 1 79 56 76 1 80 57 77 1 81 58 78 1 @MOLECULE ZINC05758784 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1562 1.9731 -0.2072 C.3 1 <0> -0.1548 2 C2 0.0524 0.4568 -0.0315 C.3 1 <0> -0.0864 3 H1 -0.9955 0.1734 0.0676 H 1 <0> 0.0774 4 C3 0.8157 0.0356 1.2259 C.3 1 <0> -0.1170 5 C4 0.1361 0.6335 2.4594 C.3 1 <0> -0.1216 6 C5 0.8994 0.2123 3.7167 C.3 1 <0> -0.1150 7 C6 0.2197 0.8102 4.9502 C.3 1 <0> -0.0982 8 C7 0.9069 0.2891 6.2140 C.3 1 <0> -0.1489 9 C8 0.3278 2.3356 4.9030 C.3 1 <0> -0.1493 10 C9 0.6561 -0.2406 -1.2522 C.3 1 <0> -0.0720 11 H2 1.6888 0.0774 -1.3954 H 1 <0> 0.0699 12 C10 0.5877 -1.7774 -1.0796 C.3 1 <0> -0.1202 13 C11 -0.2240 -2.3182 -2.2864 C.3 1 <0> -0.1147 14 C12 -0.0400 -1.2266 -3.3502 C.3 1 <0> -0.0508 15 H3 0.9405 -1.2959 -3.8213 H 1 <0> 0.0855 16 C13 -0.1690 0.0674 -2.4981 C.3 1 <0> -0.0498 17 C14 0.2628 1.2592 -3.3139 C.3 1 <0> -0.1055 18 C15 -0.1898 1.1058 -4.7679 C.3 1 <0> -0.1145 19 C16 -1.4585 0.2517 -4.8764 C.3 1 <0> -0.0433 20 H4 -2.2552 0.6926 -4.2771 H 1 <0> 0.0951 21 C17 -1.1297 -1.1593 -4.3762 C.2 1 <0> -0.0871 22 C18 -1.7958 -2.2115 -4.8021 C.2 1 <0> -0.1331 23 C19 -2.8274 -2.0578 -5.8373 C.2 1 <0> -0.1406 24 C20 -2.8854 -0.9404 -6.5705 C.2 1 <0> -0.0874 25 C21 -1.8895 0.1793 -6.3449 C.3 1 <0> -0.0076 26 C22 -2.3361 1.5610 -6.7922 C.3 1 <0> -0.0993 27 C23 -3.1921 1.5060 -8.0510 C.3 1 <0> -0.1129 28 C24 -4.4460 0.6760 -7.7561 C.3 1 <0> 0.1053 29 H5 -5.1405 0.7496 -8.5930 H 1 <0> 0.0570 30 C25 -3.9728 -0.8567 -7.6090 C.3 1 <0> -0.1159 31 O1 -5.0734 1.1575 -6.5659 O.3 1 <0> -0.5537 32 C26 -0.6609 -0.1933 -7.1772 C.3 1 <0> -0.1485 33 C27 -1.6331 0.2564 -2.0960 C.3 1 <0> -0.1611 34 H6 1.2059 2.2664 -0.2197 H 1 <0> 0.0507 35 H7 -0.3133 2.2629 -1.1472 H 1 <0> 0.0630 36 H8 -0.3502 2.4702 0.6202 H 1 <0> 0.0521 37 H9 0.8171 -1.0517 1.3030 H 1 <0> 0.0625 38 H10 1.8423 0.3969 1.1657 H 1 <0> 0.0584 39 H11 0.1347 1.7207 2.3823 H 1 <0> 0.0657 40 H12 -0.8906 0.2722 2.5195 H 1 <0> 0.0581 41 H13 0.9008 -0.8749 3.7938 H 1 <0> 0.0593 42 H14 1.9260 0.5736 3.6566 H 1 <0> 0.0600 43 H15 -0.8310 0.5206 4.9622 H 1 <0> 0.0675 44 H16 1.9577 0.5787 6.2019 H 1 <0> 0.0535 45 H17 0.4227 0.7150 7.0927 H 1 <0> 0.0533 46 H18 0.8299 -0.7977 6.2476 H 1 <0> 0.0532 47 H19 1.3786 2.6252 4.8909 H 1 <0> 0.0531 48 H20 -0.1617 2.7069 4.0026 H 1 <0> 0.0562 49 H21 -0.1564 2.7616 5.7817 H 1 <0> 0.0519 50 H22 1.5927 -2.1995 -1.0854 H 1 <0> 0.0615 51 H23 0.0821 -2.0269 -0.1467 H 1 <0> 0.0673 52 H24 0.1872 -3.2663 -2.6329 H 1 <0> 0.0622 53 H25 -1.2765 -2.4268 -2.0245 H 1 <0> 0.0690 54 H26 -0.1789 2.1624 -2.8930 H 1 <0> 0.0653 55 H27 1.3492 1.3423 -3.2822 H 1 <0> 0.0607 56 H28 -0.3886 2.0931 -5.1848 H 1 <0> 0.0644 57 H29 0.6077 0.6328 -5.3409 H 1 <0> 0.0664 58 H30 -1.5846 -3.1875 -4.3906 H 1 <0> 0.1119 59 H31 -3.5413 -2.8501 -6.0070 H 1 <0> 0.1109 60 H32 -2.9132 2.0232 -5.9913 H 1 <0> 0.0721 61 H33 -1.4549 2.1714 -6.9894 H 1 <0> 0.0638 62 H34 -3.4819 2.5161 -8.3405 H 1 <0> 0.0693 63 H35 -2.6265 1.0399 -8.8578 H 1 <0> 0.0753 64 H36 -3.6020 -1.2626 -8.5502 H 1 <0> 0.0847 65 H37 -4.8299 -1.4436 -7.2790 H 1 <0> 0.0687 66 H38 -5.8751 0.6752 -6.3212 H 1 <0> 0.3763 67 H39 -0.2784 -1.1594 -6.8479 H 1 <0> 0.0559 68 H40 -0.9391 -0.2521 -8.2294 H 1 <0> 0.0512 69 H41 0.1100 0.5662 -7.0470 H 1 <0> 0.0606 70 H42 -1.7890 1.2828 -1.7638 H 1 <0> 0.0557 71 H43 -2.2746 0.0504 -2.9527 H 1 <0> 0.0723 72 H44 -1.8785 -0.4292 -1.2850 H 1 <0> 0.0550 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 25 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 58 1 52 23 24 2 53 23 59 1 54 24 30 1 55 24 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC72400153 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0184 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1479 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1786 4 C4 2.3963 0.0221 -0.0207 C.ar 1 <0> -0.1852 5 C5 1.2074 -0.6814 -0.0132 C.ar 1 <0> -0.0129 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0847 7 N1 -1.2702 -0.7602 0.0106 N.pl3 1 <0> 0.0390 8 O1 -2.3247 -0.1690 0.0243 O.2 1 <0> -0.1624 9 O2 -1.2550 -1.9691 0.0040 O.3 1 <0> -0.1624 10 O3 3.5484 2.1036 -0.0210 O.3 1 <0> -0.3101 11 C7 4.7565 1.3405 -0.0366 C.3 1 <0> 0.2102 12 H1 4.7409 0.6524 -0.8818 H 1 <0> 0.1206 13 C8 5.9547 2.2842 -0.1688 C.3 1 <0> 0.0676 14 H2 6.8739 1.7007 -0.2215 H 1 <0> 0.1028 15 C9 6.0042 3.2080 1.0521 C.3 1 <0> 0.0971 16 H3 5.1074 3.8271 1.0775 H 1 <0> 0.0839 17 C10 6.0738 2.3544 2.3221 C.3 1 <0> 0.0758 18 H4 6.0536 3.0026 3.1982 H 1 <0> 0.1035 19 C11 4.8709 1.4081 2.3580 C.3 1 <0> 0.1008 20 H5 3.9509 1.9910 2.4012 H 1 <0> 0.0892 21 O4 4.8675 0.5989 1.1798 O.3 1 <0> -0.3537 22 C12 4.9647 0.5104 3.5934 C.3 1 <0> 0.0919 23 O5 3.7858 -0.2914 3.6902 O.3 1 <0> -0.5684 24 O6 7.2826 1.5924 2.3196 O.3 1 <0> -0.3413 25 C13 8.3880 2.2540 2.9380 C.3 1 <0> 0.2227 26 H6 8.4832 3.2606 2.5309 H 1 <0> 0.0799 27 C14 9.6726 1.4682 2.6623 C.3 1 <0> 0.0691 28 H7 9.8640 1.4478 1.5894 H 1 <0> 0.0667 29 C15 10.8426 2.1501 3.3781 C.3 1 <0> 0.0905 30 H8 10.9841 3.1519 2.9727 H 1 <0> 0.0808 31 C16 10.5275 2.2425 4.8743 C.3 1 <0> 0.0752 32 H9 11.3303 2.7760 5.3833 H 1 <0> 0.0915 33 C17 9.2099 2.9985 5.0645 C.3 1 <0> 0.1160 34 H10 9.3159 4.0149 4.6854 H 1 <0> 0.0797 35 O7 8.1702 2.3290 4.3484 O.3 1 <0> -0.3740 36 C18 8.8576 3.0432 6.5528 C.3 1 <0> 0.0917 37 O8 7.6914 3.8469 6.7423 O.3 1 <0> -0.5703 38 O9 10.4077 0.9270 5.4193 O.3 1 <0> -0.3113 39 C19 11.6364 0.3872 5.9102 C.3 1 <0> 0.2252 40 H11 12.4108 0.4970 5.1511 H 1 <0> 0.0739 41 C20 11.4479 -1.0967 6.2363 C.3 1 <0> 0.0727 42 H12 11.1940 -1.6402 5.3262 H 1 <0> 0.0689 43 C21 12.7511 -1.6531 6.8181 C.3 1 <0> 0.0784 44 H13 13.5422 -1.5850 6.0713 H 1 <0> 0.0754 45 C22 13.1385 -0.8316 8.0515 C.3 1 <0> 0.0918 46 H14 14.0936 -1.1855 8.4396 H 1 <0> 0.0700 47 C23 13.2617 0.6421 7.6553 C.3 1 <0> 0.1168 48 H15 14.0575 0.7553 6.9191 H 1 <0> 0.0764 49 O10 12.0258 1.0879 7.0932 O.3 1 <0> -0.3780 50 C24 13.5899 1.4777 8.8942 C.3 1 <0> 0.0894 51 O11 13.8195 2.8339 8.5068 O.3 1 <0> -0.5697 52 O12 12.1323 -0.9748 9.0560 O.3 1 <0> -0.5292 53 O13 12.5628 -3.0196 7.1916 O.3 1 <0> -0.5500 54 O14 10.3952 -1.2459 7.1911 O.3 1 <0> -0.5267 55 O15 12.0332 1.3837 3.1851 O.3 1 <0> -0.5456 56 O16 9.5282 0.1317 3.1471 O.3 1 <0> -0.5228 57 O17 7.1602 4.0443 0.9722 O.3 1 <0> -0.5556 58 O18 5.8173 3.0671 -1.3563 O.3 1 <0> -0.5495 59 H16 -0.9594 1.9052 0.0260 H 1 <0> 0.1603 60 H17 1.1543 3.1664 0.0077 H 1 <0> 0.1544 61 H18 3.3375 -0.5074 -0.0330 H 1 <0> 0.1560 62 H19 1.2194 -1.7613 -0.0191 H 1 <0> 0.1561 63 H20 5.8379 -0.1363 3.5072 H 1 <0> 0.0683 64 H21 5.0576 1.1291 4.4859 H 1 <0> 0.0686 65 H22 3.7765 -0.8866 4.4523 H 1 <0> 0.3858 66 H23 8.6642 2.0320 6.9109 H 1 <0> 0.0679 67 H24 9.6897 3.4731 7.1103 H 1 <0> 0.0663 68 H25 7.4095 3.9198 7.6644 H 1 <0> 0.3838 69 H26 12.7542 1.4359 9.5926 H 1 <0> 0.0684 70 H27 14.4845 1.0805 9.3738 H 1 <0> 0.0618 71 H28 14.0335 3.4226 9.2435 H 1 <0> 0.3827 72 H29 11.9981 -1.8858 9.3512 H 1 <0> 0.3837 73 H30 12.3093 -3.5965 6.4581 H 1 <0> 0.3856 74 H31 9.5402 -0.9096 6.8896 H 1 <0> 0.3789 75 H32 12.2881 1.2799 2.2581 H 1 <0> 0.3815 76 H33 8.8013 -0.3584 2.7390 H 1 <0> 0.3771 77 H34 7.1841 4.6084 0.1871 H 1 <0> 0.3913 78 H35 5.7751 2.5448 -2.1690 H 1 <0> 0.3882 @BOND 1 1 6 ar 2 1 2 ar 3 1 59 1 4 2 3 ar 5 2 60 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 61 1 10 5 6 ar 11 5 62 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 58 1 22 15 16 1 23 15 17 1 24 15 57 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 63 1 33 22 64 1 34 23 65 1 35 24 25 1 36 25 26 1 37 25 35 1 38 25 27 1 39 27 28 1 40 27 29 1 41 27 56 1 42 29 30 1 43 29 31 1 44 29 55 1 45 31 32 1 46 31 33 1 47 31 38 1 48 33 34 1 49 33 35 1 50 33 36 1 51 36 37 1 52 36 66 1 53 36 67 1 54 37 68 1 55 38 39 1 56 39 40 1 57 39 49 1 58 39 41 1 59 41 42 1 60 41 43 1 61 41 54 1 62 43 44 1 63 43 45 1 64 43 53 1 65 45 46 1 66 45 47 1 67 45 52 1 68 47 48 1 69 47 49 1 70 47 50 1 71 50 51 1 72 50 69 1 73 50 70 1 74 51 71 1 75 52 72 1 76 53 73 1 77 54 74 1 78 55 75 1 79 56 76 1 80 57 77 1 81 58 78 1 @MOLECULE ZINC32787064 65 64 0 0 0 SMALL USER_CHARGES [(2R)-4-hydroxy-4-oxo-2-[(Z)-tetradec-5-enoyl]oxy-butyl]-trimethyl-ammonium @ATOM 1 C1 -1.1672 1.5039 9.4647 C.3 1 <0> -0.1559 2 C2 -1.3459 0.9360 8.0553 C.3 1 <0> -0.1263 3 C3 -1.7873 2.0531 7.1075 C.3 1 <0> -0.1224 4 C4 -1.9660 1.4852 5.6981 C.3 1 <0> -0.1209 5 C5 -2.4074 2.6023 4.7504 C.3 1 <0> -0.1219 6 C6 -2.5862 2.0344 3.3410 C.3 1 <0> -0.1200 7 C7 -3.0276 3.1515 2.3932 C.3 1 <0> -0.1157 8 C8 -3.2063 2.5836 0.9838 C.3 1 <0> -0.1011 9 C9 -3.6411 3.6839 0.0503 C.2 1 <0> -0.1614 10 C10 -2.9757 3.9051 -1.0563 C.2 1 <0> -0.1594 11 C11 -1.8904 2.9521 -1.4862 C.3 1 <0> -0.1021 12 C12 -2.1446 2.5064 -2.9276 C.3 1 <0> -0.1035 13 C13 -1.0427 1.5389 -3.3641 C.3 1 <0> -0.1226 14 C14 -1.2930 1.0999 -4.7839 C.2 1 <0> 0.4599 15 O1 -2.2542 1.5180 -5.3849 O.2 1 <0> -0.5012 16 O2 -0.4483 0.2444 -5.3807 O.3 1 <0> -0.3355 17 C15 -0.6897 -0.0508 -6.7817 C.3 1 <0> 0.0983 18 H1 0.1277 -0.7093 -7.1108 H 1 <0> 0.1404 19 C16 -0.6959 1.2521 -7.5838 C.3 1 <0> -0.2008 20 C17 0.6745 1.8774 -7.5369 C.2 1 <0> 0.4603 21 O3 1.5897 1.2882 -7.0125 O.co2 1 <0> -0.6301 22 O4 0.8783 3.0888 -8.0779 O.co2 1 <0> -0.7507 23 C18 -2.0437 -0.7476 -6.9302 C.3 1 <0> -0.0501 24 N1 -1.9897 -2.0655 -6.2835 N.4 1 <0> -0.2643 25 C19 -1.7523 -1.8951 -4.8439 C.3 1 <0> -0.0785 26 C20 -3.2650 -2.7648 -6.4901 C.3 1 <0> -0.0479 27 C21 -0.8980 -2.8543 -6.8699 C.3 1 <0> -0.0596 28 H2 -0.8499 0.7008 10.1461 H 1 <0> 0.0538 29 H3 -2.1214 1.9254 9.8139 H 1 <0> 0.0537 30 H4 -0.4019 2.2938 9.4474 H 1 <0> 0.0541 31 H5 -0.3917 0.5145 7.7061 H 1 <0> 0.0605 32 H6 -2.1112 0.1460 8.0726 H 1 <0> 0.0601 33 H7 -2.7415 2.4746 7.4567 H 1 <0> 0.0609 34 H8 -1.0220 2.8431 7.0902 H 1 <0> 0.0614 35 H9 -1.0118 1.0638 5.3489 H 1 <0> 0.0608 36 H10 -2.7313 0.6952 5.7154 H 1 <0> 0.0601 37 H11 -3.3615 3.0238 5.0997 H 1 <0> 0.0611 38 H12 -1.6421 3.3922 4.7331 H 1 <0> 0.0618 39 H13 -1.6321 1.6129 2.9918 H 1 <0> 0.0610 40 H14 -3.3515 1.2445 3.3583 H 1 <0> 0.0602 41 H15 -3.9818 3.5730 2.7424 H 1 <0> 0.0618 42 H16 -2.2623 3.9415 2.3759 H 1 <0> 0.0633 43 H17 -2.2521 2.1622 0.6346 H 1 <0> 0.0760 44 H18 -3.9716 1.7936 1.0011 H 1 <0> 0.0665 45 H19 -4.5171 4.3013 0.2981 H 1 <0> 0.1102 46 H20 -3.2092 4.7865 -1.6717 H 1 <0> 0.1126 47 H21 -0.9145 3.4560 -1.4249 H 1 <0> 0.0756 48 H22 -1.8913 2.0730 -0.8250 H 1 <0> 0.0783 49 H23 -3.1205 2.0025 -2.9889 H 1 <0> 0.0704 50 H24 -2.1438 3.3855 -3.5888 H 1 <0> 0.0778 51 H25 -0.0669 2.0428 -3.3028 H 1 <0> 0.1167 52 H26 -1.0436 0.6598 -2.7029 H 1 <0> 0.1043 53 H27 -0.9658 1.0382 -8.6285 H 1 <0> 0.0895 54 H28 -1.4307 1.9463 -7.1500 H 1 <0> 0.1054 55 H29 -2.8246 -0.1369 -6.4534 H 1 <0> 0.1514 56 H30 -2.2767 -0.8724 -7.9980 H 1 <0> 0.1420 57 H31 -1.7119 -2.8819 -4.3596 H 1 <0> 0.1193 58 H32 -2.5698 -1.3044 -4.4049 H 1 <0> 0.1117 59 H33 -0.7974 -1.3713 -4.6892 H 1 <0> 0.1542 60 H34 -3.2247 -3.7517 -6.0059 H 1 <0> 0.1206 61 H35 -3.4428 -2.8923 -7.5681 H 1 <0> 0.1206 62 H36 -4.0824 -2.1740 -6.0510 H 1 <0> 0.1186 63 H37 -0.8576 -3.8411 -6.3856 H 1 <0> 0.1224 64 H38 0.0569 -2.3305 -6.7152 H 1 <0> 0.1313 65 H39 -1.0758 -2.9818 -7.9479 H 1 <0> 0.1227 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 39 1 19 6 40 1 20 7 8 1 21 7 41 1 22 7 42 1 23 8 9 1 24 8 43 1 25 8 44 1 26 9 10 2 27 9 45 1 28 10 11 1 29 10 46 1 30 11 12 1 31 11 47 1 32 11 48 1 33 12 13 1 34 12 49 1 35 12 50 1 36 13 14 1 37 13 51 1 38 13 52 1 39 14 15 2 40 14 16 1 41 16 17 1 42 17 18 1 43 17 19 1 44 17 23 1 45 19 20 1 46 19 53 1 47 19 54 1 48 20 21 2 49 20 22 1 50 23 24 1 51 23 55 1 52 23 56 1 53 24 25 1 54 24 26 1 55 24 27 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 60 1 60 26 61 1 61 26 62 1 62 27 63 1 63 27 64 1 64 27 65 1 @MOLECULE ZINC13545758 29 29 0 0 0 SMALL USER_CHARGES 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one @ATOM 1 C1 -6.2960 1.7901 0.1673 C.3 1 <0> -0.1473 2 C2 -4.9692 1.0404 0.0313 C.3 1 <0> -0.0901 3 C3 -4.9606 0.2528 -1.2804 C.3 1 <0> -0.1547 4 C4 -3.8142 2.0439 0.0312 C.3 1 <0> -0.1449 5 C5 -2.5032 1.3008 0.0210 C.2 1 <0> 0.4026 6 O1 -2.4936 0.0870 0.0144 O.2 1 <0> -0.4503 7 C6 -1.2434 2.0415 0.0190 C.ar 1 <0> -0.2984 8 C7 -0.0163 1.3519 0.0095 C.ar 1 <0> 0.2899 9 C8 1.1696 2.0614 0.0020 C.ar 1 <0> -0.3189 10 C9 1.1533 3.4507 0.0091 C.ar 1 <0> 0.2654 11 C10 -0.0527 4.1404 0.0243 C.ar 1 <0> -0.3684 12 C11 -1.2493 3.4490 0.0325 C.ar 1 <0> 0.2795 13 O2 -2.4252 4.1243 0.0473 O.3 1 <0> -0.4872 14 O3 2.3228 4.1384 0.0016 O.3 1 <0> -0.5006 15 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.4676 16 H1 -6.3022 2.3563 1.1103 H 1 <0> 0.0535 17 H2 -7.1264 1.0687 0.1673 H 1 <0> 0.0554 18 H3 -6.4132 2.4842 -0.6780 H 1 <0> 0.0541 19 H4 -4.8519 0.3463 0.8765 H 1 <0> 0.0728 20 H5 -4.0067 -0.2862 -1.3782 H 1 <0> 0.0704 21 H6 -5.0779 0.9469 -2.1256 H 1 <0> 0.0474 22 H7 -5.7910 -0.4686 -1.2804 H 1 <0> 0.0516 23 H8 -3.8818 2.6806 -0.8632 H 1 <0> 0.0978 24 H9 -3.8732 2.6710 0.9330 H 1 <0> 0.0974 25 H10 2.1121 1.5343 -0.0091 H 1 <0> 0.1382 26 H11 -0.0551 5.2204 0.0301 H 1 <0> 0.1363 27 H12 -2.4277 5.2242 0.0578 H 1 <0> 0.4376 28 H13 2.3141 5.2384 0.0072 H 1 <0> 0.4410 29 H14 0.9621 -0.5411 -0.0054 H 1 <0> 0.4376 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 2 15 5 7 1 16 7 12 ar 17 7 8 ar 18 8 9 ar 19 8 15 1 20 9 10 ar 21 9 25 1 22 10 11 ar 23 10 14 1 24 11 12 ar 25 11 26 1 26 12 13 1 27 13 27 1 28 14 28 1 29 15 29 1 @MOLECULE ZINC82304985 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2068 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3262 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4375 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0484 5 H1 -2.0013 -0.2884 0.6802 H 1 <0> 0.1278 6 C4 -1.8725 -0.8134 -1.4051 C.3 1 <0> 0.1179 7 H2 -2.0596 0.2022 -1.7539 H 1 <0> 0.1087 8 C5 -3.1838 -1.6127 -1.4072 C.3 1 <0> 0.1251 9 N1 -2.8814 -2.9993 -1.0245 N.pl3 1 <0> -0.6939 10 C6 -1.7985 -3.6380 -1.6081 C.2 1 <0> 0.4253 11 C7 -0.8190 -2.8921 -2.2487 C.2 1 <0> -0.1241 12 C8 0.2685 -3.5532 -2.8291 C.2 1 <0> 0.5444 13 O2 1.1485 -2.9263 -3.3994 O.2 1 <0> -0.5490 14 N2 0.3244 -4.9003 -2.7445 N.am 1 <0> -0.6517 15 H3 1.0700 -5.3794 -3.1387 H 1 <0> 0.4132 16 C9 -0.6629 -5.5868 -2.1070 C.2 1 <0> 0.6368 17 N3 -1.6884 -4.9708 -1.5588 N.2 1 <0> -0.5939 18 N4 -0.5873 -6.9548 -2.0347 N.pl3 1 <0> -0.8238 19 N5 -0.9272 -1.4845 -2.3119 N.pl3 1 <0> -0.7322 20 O3 -1.0497 -2.1092 0.4616 O.3 1 <0> -0.5374 21 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0828 22 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0929 23 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0937 24 H7 -3.8803 -1.1775 -0.6906 H 1 <0> 0.0963 25 H8 -3.6233 -1.5945 -2.4046 H 1 <0> 0.0738 26 H9 -3.4317 -3.4607 -0.3725 H 1 <0> 0.4097 27 H10 0.1633 -7.4209 -2.4350 H 1 <0> 0.4144 28 H11 -1.2845 -7.4558 -1.5832 H 1 <0> 0.4277 29 H12 -0.3922 -0.9724 -2.9384 H 1 <0> 0.4057 30 H13 -0.4267 -2.6033 -0.0888 H 1 <0> 0.3796 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 20 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC04353142 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0879 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0867 3 H1 0.5944 -0.3764 -0.8338 H 1 <0> 0.1166 4 C3 -1.4413 -0.5738 -0.0492 C.3 1 <0> 0.0876 5 H2 -1.7803 -0.6949 -1.0780 H 1 <0> 0.1067 6 C4 -1.2333 -1.9481 0.6369 C.3 1 <0> 0.0159 7 H3 -1.1448 -2.7382 -0.1087 H 1 <0> 0.1118 8 C5 0.0697 -1.7846 1.3960 C.2 1 <0> 0.4548 9 O1 0.6298 -2.6515 2.0243 O.2 1 <0> -0.4376 10 O2 0.5056 -0.5159 1.2541 O.3 1 <0> -0.3219 11 O3 -2.3086 -2.2273 1.5358 O.3 1 <0> -0.5298 12 O4 -2.3457 0.2442 0.6957 O.3 1 <0> -0.5355 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5702 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0744 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0727 16 H6 -2.2291 -3.0758 1.9926 H 1 <0> 0.3966 17 H7 -3.2588 -0.0741 0.6911 H 1 <0> 0.3952 18 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3883 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 6 8 1 13 6 11 1 14 8 9 2 15 8 10 1 16 11 16 1 17 12 17 1 18 13 18 1 @MOLECULE ZINC36478809 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2055 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3351 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4537 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0501 5 H1 -1.9835 -0.3330 -0.7075 H 1 <0> 0.1260 6 C4 -1.9085 -0.7230 1.4098 C.3 1 <0> 0.1239 7 H2 -1.2210 -1.1643 2.1314 H 1 <0> 0.1023 8 C5 -3.2373 -1.4928 1.4211 C.3 1 <0> 0.1233 9 N1 -4.1718 -0.8165 0.5101 N.pl3 1 <0> -0.7078 10 C6 -4.2873 0.5636 0.5666 C.2 1 <0> 0.4142 11 C7 -3.3028 1.3146 1.1935 C.2 1 <0> -0.1102 12 C8 -3.4342 2.7065 1.2379 C.2 1 <0> 0.5455 13 O2 -2.5850 3.3968 1.7809 O.2 1 <0> -0.5510 14 N2 -4.5208 3.2704 0.6667 N.am 1 <0> -0.6507 15 H3 -4.6318 4.2338 0.6847 H 1 <0> 0.4140 16 C9 -5.4599 2.4899 0.0658 C.2 1 <0> 0.6365 17 N3 -5.3421 1.1800 0.0203 N.2 1 <0> -0.5939 18 N4 -6.5568 3.0833 -0.5062 N.pl3 1 <0> -0.8239 19 N5 -2.1871 0.6744 1.7787 N.pl3 1 <0> -0.7267 20 O3 -1.0393 -2.1352 -0.3482 O.3 1 <0> -0.5409 21 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0784 22 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0861 23 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.1090 24 H7 -3.0717 -2.5161 1.0842 H 1 <0> 0.1026 25 H8 -3.6489 -1.5001 2.4304 H 1 <0> 0.0748 26 H9 -4.6999 -1.3288 -0.1220 H 1 <0> 0.4103 27 H10 -6.6557 4.0478 -0.4792 H 1 <0> 0.4148 28 H11 -7.2333 2.5382 -0.9376 H 1 <0> 0.4281 29 H12 -1.6188 1.1438 2.4092 H 1 <0> 0.4071 30 H13 -0.4310 -2.5924 0.2485 H 1 <0> 0.3821 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 20 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC36478810 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2066 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3285 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4386 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0475 5 H1 -1.9835 -0.3330 -0.7075 H 1 <0> 0.1289 6 C4 -1.9085 -0.7230 1.4098 C.3 1 <0> 0.1174 7 H2 -2.1852 0.3031 1.6523 H 1 <0> 0.1100 8 C5 -3.1522 -1.6223 1.4634 C.3 1 <0> 0.1257 9 N1 -2.7303 -3.0103 1.2264 N.pl3 1 <0> -0.6934 10 C6 -1.6178 -3.4991 1.8931 C.2 1 <0> 0.4200 11 C7 -0.7192 -2.6173 2.4773 C.2 1 <0> -0.1225 12 C8 0.3998 -3.1284 3.1430 C.2 1 <0> 0.5452 13 O2 1.2103 -2.3796 3.6676 O.2 1 <0> -0.5492 14 N2 0.5642 -4.4683 3.1935 N.am 1 <0> -0.6514 15 H3 1.3332 -4.8446 3.6494 H 1 <0> 0.4133 16 C9 -0.3469 -5.2914 2.6065 C.2 1 <0> 0.6369 17 N3 -1.4015 -4.8170 1.9784 N.2 1 <0> -0.5937 18 N4 -0.1611 -6.6493 2.6707 N.pl3 1 <0> -0.8236 19 N5 -0.9399 -1.2237 2.3984 N.pl3 1 <0> -0.7332 20 O3 -1.0393 -2.1352 -0.3482 O.3 1 <0> -0.5373 21 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0828 22 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0935 23 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0926 24 H7 -3.6205 -1.5433 2.4445 H 1 <0> 0.0737 25 H8 -3.8597 -1.3168 0.6926 H 1 <0> 0.0966 26 H9 -3.2237 -3.5762 0.6122 H 1 <0> 0.4103 27 H10 0.6123 -7.0117 3.1305 H 1 <0> 0.4145 28 H11 -0.8031 -7.2468 2.2564 H 1 <0> 0.4279 29 H12 -0.4652 -0.6114 2.9821 H 1 <0> 0.4056 30 H13 -0.4310 -2.5924 0.2485 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 20 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC35024574 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8651 -0.9835 1.2362 C.3 1 <0> -0.1501 2 C2 0.1176 -0.3602 0.0557 C.3 1 <0> -0.0814 3 H1 0.0635 0.7202 0.1895 H 1 <0> 0.0708 4 C3 0.8613 -0.6766 -1.2434 C.3 1 <0> -0.1271 5 C4 2.2965 -0.1547 -1.1495 C.3 1 <0> -0.1198 6 C5 3.0403 -0.4712 -2.4486 C.3 1 <0> -0.1440 7 C6 4.4754 0.0507 -2.3547 C.3 1 <0> 0.1252 8 C7 5.1881 -0.6249 -1.1814 C.3 1 <0> -0.1419 9 C8 5.2192 -0.2658 -3.6537 C.3 1 <0> -0.1802 10 O1 4.4556 1.4648 -2.1495 O.3 1 <0> -0.5590 11 C9 -1.2979 -0.9369 -0.0135 C.3 1 <0> -0.0727 12 H2 -1.8221 -0.7660 0.9267 H 1 <0> 0.0720 13 C10 -1.2465 -2.4537 -0.3338 C.3 1 <0> -0.1201 14 C11 -1.9086 -2.6280 -1.7299 C.3 1 <0> -0.1164 15 C12 -1.7247 -1.2482 -2.3657 C.3 1 <0> -0.0720 16 H3 -0.6932 -1.1062 -2.6882 H 1 <0> 0.1024 17 C13 -2.0667 -0.3130 -1.1679 C.3 1 <0> -0.0519 18 C14 -1.7248 1.1008 -1.5765 C.3 1 <0> -0.1066 19 C15 -2.7145 1.5176 -2.6774 C.3 1 <0> -0.1199 20 C16 -2.6395 0.5892 -3.8880 C.3 1 <0> -0.0901 21 C17 -2.6785 -0.8797 -3.4630 C.2 1 <0> -0.0804 22 C18 -3.5087 -1.7647 -4.0145 C.2 1 <0> -0.1552 23 C19 -4.4189 -1.3475 -5.0836 C.2 1 <0> -0.1031 24 C20 -5.2592 -2.2432 -5.6418 C.2 1 <0> -0.0927 25 C21 -6.2117 -1.8529 -6.7543 C.3 1 <0> -0.1120 26 C22 -6.1226 -2.9105 -7.8592 C.3 1 <0> 0.1140 27 H4 -5.1124 -2.9228 -8.2684 H 1 <0> 0.0594 28 C23 -6.4555 -4.2884 -7.2856 C.3 1 <0> -0.1051 29 C24 -5.3757 -4.7079 -6.2828 C.3 1 <0> 0.1477 30 H5 -4.4143 -4.7869 -6.7902 H 1 <0> 0.0697 31 C25 -5.2911 -3.6538 -5.2023 C.2 1 <0> -0.1228 32 C26 -5.2497 -3.9847 -3.9118 C.2 1 <0> -0.1720 33 O2 -5.7197 -5.9685 -5.7044 O.3 1 <0> -0.5568 34 O3 -7.0517 -2.5925 -8.8972 O.3 1 <0> -0.5636 35 C27 -3.5668 -0.3942 -0.8782 C.3 1 <0> -0.1481 36 H6 1.8316 -0.4934 1.3538 H 1 <0> 0.0560 37 H7 0.2792 -0.8545 2.1462 H 1 <0> 0.0516 38 H8 1.0171 -2.0466 1.0495 H 1 <0> 0.0544 39 H9 0.8765 -1.7552 -1.3999 H 1 <0> 0.0645 40 H10 0.3536 -0.1953 -2.0792 H 1 <0> 0.0748 41 H11 2.2814 0.9239 -0.9930 H 1 <0> 0.0658 42 H12 2.8042 -0.6361 -0.3136 H 1 <0> 0.0670 43 H13 3.0554 -1.5498 -2.6051 H 1 <0> 0.0688 44 H14 2.5326 0.0101 -3.2844 H 1 <0> 0.0616 45 H15 5.2032 -1.7035 -1.3379 H 1 <0> 0.0681 46 H16 6.2105 -0.2531 -1.1145 H 1 <0> 0.0605 47 H17 4.6582 -0.3995 -0.2559 H 1 <0> 0.0658 48 H18 4.7115 0.2156 -4.4896 H 1 <0> 0.0570 49 H19 6.2416 0.1060 -3.5868 H 1 <0> 0.0633 50 H20 5.2343 -1.3444 -3.8102 H 1 <0> 0.0649 51 H21 4.0181 1.9587 -2.8564 H 1 <0> 0.3738 52 H22 -0.2118 -2.7949 -0.3649 H 1 <0> 0.0710 53 H23 -1.8035 -3.0139 0.4172 H 1 <0> 0.0606 54 H24 -1.3915 -3.3926 -2.3098 H 1 <0> 0.0627 55 H25 -2.9668 -2.8686 -1.6283 H 1 <0> 0.0688 56 H26 -1.8223 1.7673 -0.7196 H 1 <0> 0.0639 57 H27 -0.7057 1.1385 -1.9616 H 1 <0> 0.0707 58 H28 -3.7265 1.4931 -2.2731 H 1 <0> 0.0675 59 H29 -2.4849 2.5347 -2.9950 H 1 <0> 0.0618 60 H30 -3.4802 0.7948 -4.5507 H 1 <0> 0.0703 61 H31 -1.7080 0.7723 -4.4236 H 1 <0> 0.0700 62 H32 -3.5102 -2.7893 -3.6732 H 1 <0> 0.1280 63 H33 -4.4174 -0.3229 -5.4249 H 1 <0> 0.1206 64 H34 -7.2300 -1.8105 -6.3678 H 1 <0> 0.0851 65 H35 -5.9294 -0.8791 -7.1545 H 1 <0> 0.0751 66 H36 -7.4213 -4.2476 -6.7821 H 1 <0> 0.0797 67 H37 -6.5006 -5.0167 -8.0953 H 1 <0> 0.0816 68 H38 -5.1912 -3.2133 -3.1581 H 1 <0> 0.1109 69 H39 -5.2745 -5.0242 -3.6197 H 1 <0> 0.1063 70 H40 -5.0771 -6.2936 -5.0590 H 1 <0> 0.3805 71 H41 -6.8989 -1.7324 -9.3119 H 1 <0> 0.3817 72 H42 -3.8116 0.2623 -0.0433 H 1 <0> 0.0507 73 H43 -4.1248 -0.0826 -1.7612 H 1 <0> 0.0649 74 H44 -3.8327 -1.4202 -0.6237 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 51 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 52 1 32 13 53 1 33 14 15 1 34 14 54 1 35 14 55 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 35 1 41 18 19 1 42 18 56 1 43 18 57 1 44 19 20 1 45 19 58 1 46 19 59 1 47 20 21 1 48 20 60 1 49 20 61 1 50 21 22 2 51 22 23 1 52 22 62 1 53 23 24 2 54 23 63 1 55 24 31 1 56 24 25 1 57 25 26 1 58 25 64 1 59 25 65 1 60 26 27 1 61 26 28 1 62 26 34 1 63 28 29 1 64 28 66 1 65 28 67 1 66 29 30 1 67 29 31 1 68 29 33 1 69 31 32 2 70 32 68 1 71 32 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC01637972 24 24 0 0 0 SMALL USER_CHARGES 1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -2.2316 4.2701 -4.2235 C.3 1 <0> -0.1351 2 C2 -2.3655 5.5471 -3.3526 C.3 1 <0> -0.1080 3 C3 -1.5330 5.2003 -2.1003 C.3 1 <0> 0.0883 4 H1 -0.5320 5.6216 -2.1923 H 1 <0> 0.0846 5 N1 -1.4533 3.7344 -2.0213 N.am 1 <0> -0.5712 6 C4 -2.2099 3.1585 -3.1479 C.3 1 <0> 0.0884 7 C5 -0.7931 3.0333 -1.0784 C.2 1 <0> 0.5061 8 O1 -0.1972 3.6148 -0.1966 O.2 1 <0> -0.5213 9 C6 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0181 10 C7 -2.2063 5.7442 -0.8666 C.2 1 <0> 0.4627 11 O2 -2.5849 4.9894 -0.0025 O.co2 1 <0> -0.6284 12 H2 -3.0893 4.1577 -4.8867 H 1 <0> 0.0889 13 H3 -1.3007 4.2796 -4.7904 H 1 <0> 0.0772 14 H4 -3.4074 5.7246 -3.0860 H 1 <0> 0.0808 15 H5 -1.9474 6.4130 -3.8660 H 1 <0> 0.0883 16 H6 -1.7053 2.2708 -3.5293 H 1 <0> 0.0745 17 H7 -3.2258 2.9144 -2.8374 H 1 <0> 0.0785 18 H8 -0.3538 1.1885 -2.0571 H 1 <0> 0.1555 19 H9 -1.8205 1.1631 -1.0490 H 1 <0> 0.1556 20 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4394 21 H11 0.9253 1.3792 0.0006 H 1 <0> 0.4414 22 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6276 23 H12 -0.4761 1.3157 0.8986 H 1 <0> 0.4484 24 O3 -2.3853 7.0672 -0.7277 O.co2 1 <0> -0.7491 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 10 1 11 5 6 1 12 5 7 am 13 6 16 1 14 6 17 1 15 7 8 2 16 7 9 1 17 9 18 1 18 9 19 1 19 9 22 1 20 10 11 2 21 10 24 1 22 20 22 1 23 21 22 1 24 22 23 1 @MOLECULE ZINC56871133 51 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5775 1.2888 0.1631 C.3 1 <0> -0.1467 2 C2 -0.4699 -0.2177 -0.0817 C.3 1 <0> -0.1057 3 C3 -1.8500 -0.8226 -0.1050 C.2 1 <0> -0.1552 4 C4 -2.2209 -1.5692 -1.1155 C.2 1 <0> -0.1493 5 C5 -1.2214 -1.9519 -2.1765 C.3 1 <0> -0.1176 6 C6 -1.2189 -3.4720 -2.3503 C.3 1 <0> 0.1182 7 H1 -2.2314 -3.8150 -2.5630 H 1 <0> 0.0919 8 C7 -0.3114 -3.8453 -3.4939 C.2 1 <0> -0.1691 9 C8 0.6750 -4.7148 -3.3027 C.2 1 <0> -0.1021 10 C9 1.5610 -5.0793 -4.4191 C.2 1 <0> -0.1516 11 C10 2.6005 -5.8797 -4.2084 C.2 1 <0> -0.1239 12 C11 2.7870 -6.5343 -2.8638 C.3 1 <0> -0.1051 13 C12 2.9061 -8.0487 -3.0461 C.3 1 <0> -0.1138 14 C13 3.0954 -8.7133 -1.6810 C.3 1 <0> -0.1189 15 C14 3.2145 -10.2277 -1.8632 C.3 1 <0> -0.1191 16 C15 3.4039 -10.8923 -0.4982 C.3 1 <0> -0.1204 17 C16 3.5230 -12.4067 -0.6804 C.3 1 <0> -0.0935 18 C17 3.7123 -13.0713 0.6847 C.3 1 <0> -0.1838 19 C18 3.8296 -14.5630 0.5052 C.2 1 <0> 0.4871 20 O1 3.7675 -15.0495 -0.6110 O.co2 1 <0> -0.7000 21 O2 3.9866 -15.2834 1.4763 O.co2 1 <0> -0.7101 22 O3 -0.7498 -4.0879 -1.1492 O.3 1 <0> -0.2071 23 O4 -1.8120 -4.4005 -0.1837 O.3 1 <0> -0.4066 24 H2 0.4207 1.7263 0.1799 H 1 <0> 0.0547 25 H3 -1.1611 1.7459 -0.6359 H 1 <0> 0.0532 26 H4 -1.0686 1.4673 1.1196 H 1 <0> 0.0534 27 H5 0.0212 -0.3962 -1.0383 H 1 <0> 0.0743 28 H6 0.1137 -0.6749 0.7173 H 1 <0> 0.0683 29 H7 -2.5332 -0.6407 0.7114 H 1 <0> 0.1067 30 H8 -3.2430 -1.9104 -1.1883 H 1 <0> 0.1065 31 H9 -1.4939 -1.4788 -3.1199 H 1 <0> 0.0818 32 H10 -0.2278 -1.6188 -1.8767 H 1 <0> 0.0859 33 H11 -0.4627 -3.4062 -4.4689 H 1 <0> 0.1303 34 H12 0.8264 -5.1539 -2.3277 H 1 <0> 0.1275 35 H13 1.3666 -4.6963 -5.4101 H 1 <0> 0.1133 36 H14 3.3117 -6.0611 -5.0006 H 1 <0> 0.1140 37 H15 3.6945 -6.1521 -2.3964 H 1 <0> 0.0721 38 H16 1.9296 -6.3110 -2.2290 H 1 <0> 0.0747 39 H17 1.9986 -8.4309 -3.5135 H 1 <0> 0.0621 40 H18 3.7635 -8.2720 -3.6809 H 1 <0> 0.0622 41 H19 4.0029 -8.3311 -1.2136 H 1 <0> 0.0595 42 H20 2.2380 -8.4900 -1.0461 H 1 <0> 0.0592 43 H21 2.3070 -10.6099 -2.3306 H 1 <0> 0.0597 44 H22 4.0720 -10.4510 -2.4981 H 1 <0> 0.0598 45 H23 4.3114 -10.5101 -0.0307 H 1 <0> 0.0538 46 H24 2.5465 -10.6690 0.1367 H 1 <0> 0.0537 47 H25 2.6155 -12.7889 -1.1478 H 1 <0> 0.0570 48 H26 4.3804 -12.6300 -1.3152 H 1 <0> 0.0570 49 H27 4.6198 -12.6891 1.1521 H 1 <0> 0.0539 50 H28 2.8549 -12.8481 1.3196 H 1 <0> 0.0539 51 H29 -1.4945 -4.8173 0.6290 H 1 <0> 0.3937 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 29 1 10 4 5 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 1 16 6 8 1 17 6 22 1 18 8 9 2 19 8 33 1 20 9 10 1 21 9 34 1 22 10 11 2 23 10 35 1 24 11 12 1 25 11 36 1 26 12 13 1 27 12 37 1 28 12 38 1 29 13 14 1 30 13 39 1 31 13 40 1 32 14 15 1 33 14 41 1 34 14 42 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 1 39 16 45 1 40 16 46 1 41 17 18 1 42 17 47 1 43 17 48 1 44 18 19 1 45 18 49 1 46 18 50 1 47 19 20 2 48 19 21 1 49 22 23 1 50 23 51 1 @MOLECULE ZINC04543732 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4452 1.4104 0.5114 C.3 1 <0> -0.1478 2 C2 -0.1323 -0.0862 0.5677 C.3 1 <0> -0.1074 3 C3 0.3614 -0.5472 -0.7795 C.2 1 <0> -0.1608 4 C4 1.4900 -1.2056 -0.8733 C.2 1 <0> -0.1521 5 C5 2.2125 -1.6441 0.3744 C.3 1 <0> -0.0841 6 C6 2.4820 -3.1251 0.3046 C.2 1 <0> -0.1539 7 C7 3.6958 -3.5797 0.4944 C.2 1 <0> -0.1493 8 C8 4.7893 -2.6443 0.9419 C.3 1 <0> -0.0840 9 C9 5.4481 -3.1971 2.1794 C.2 1 <0> -0.1563 10 C10 6.7486 -3.3500 2.2165 C.2 1 <0> -0.1549 11 C11 7.6026 -2.8133 1.0968 C.3 1 <0> -0.1028 12 C12 8.7024 -1.9217 1.6767 C.3 1 <0> -0.1137 13 C13 9.5695 -1.3768 0.5399 C.3 1 <0> -0.1204 14 C14 10.6693 -0.4851 1.1197 C.3 1 <0> -0.1204 15 C15 11.5363 0.0597 -0.0171 C.3 1 <0> -0.1198 16 C16 12.6361 0.9514 0.5628 C.3 1 <0> -0.1205 17 C17 13.5032 1.4963 -0.5740 C.3 1 <0> -0.1192 18 C18 14.6030 2.3880 0.0059 C.3 1 <0> -0.1193 19 C19 15.4700 2.9328 -1.1309 C.3 1 <0> -0.1206 20 C20 16.5699 3.8245 -0.5511 C.3 1 <0> -0.0935 21 C21 17.4369 4.3694 -1.6879 C.3 1 <0> -0.1839 22 C22 18.5202 5.2477 -1.1167 C.2 1 <0> 0.4872 23 O1 18.5921 5.4217 0.0879 O.co2 1 <0> -0.7000 24 O2 19.3247 5.7842 -1.8593 O.co2 1 <0> -0.7101 25 H1 0.4579 1.9607 0.2476 H 1 <0> 0.0553 26 H2 -1.2142 1.5928 -0.2393 H 1 <0> 0.0540 27 H3 -0.8023 1.7438 1.4858 H 1 <0> 0.0556 28 H4 0.6367 -0.2686 1.3183 H 1 <0> 0.0756 29 H5 -1.0354 -0.6366 0.8315 H 1 <0> 0.0679 30 H6 -0.2153 -0.3347 -1.6676 H 1 <0> 0.1087 31 H7 1.9027 -1.4341 -1.8448 H 1 <0> 0.1090 32 H8 3.1572 -1.1063 0.4552 H 1 <0> 0.0840 33 H9 1.5956 -1.4277 1.2465 H 1 <0> 0.0835 34 H10 1.6743 -3.8118 0.0980 H 1 <0> 0.1089 35 H11 3.9128 -4.6249 0.3302 H 1 <0> 0.1094 36 H12 5.5306 -2.5461 0.1488 H 1 <0> 0.0848 37 H13 4.3626 -1.6661 1.1635 H 1 <0> 0.0826 38 H14 4.8479 -3.4672 3.0358 H 1 <0> 0.1076 39 H15 7.2087 -3.8607 3.0495 H 1 <0> 0.1087 40 H16 8.0558 -3.6438 0.5555 H 1 <0> 0.0687 41 H17 6.9835 -2.2300 0.4152 H 1 <0> 0.0752 42 H18 8.2492 -1.0912 2.2180 H 1 <0> 0.0617 43 H19 9.3215 -2.5050 2.3582 H 1 <0> 0.0615 44 H20 10.0227 -2.2072 -0.0015 H 1 <0> 0.0607 45 H21 8.9504 -0.7934 -0.1417 H 1 <0> 0.0603 46 H22 10.2160 0.3453 1.6611 H 1 <0> 0.0604 47 H23 11.2883 -1.0685 1.8013 H 1 <0> 0.0604 48 H24 11.9896 -0.7707 -0.5584 H 1 <0> 0.0595 49 H25 10.9173 0.6431 -0.6986 H 1 <0> 0.0595 50 H26 12.1829 1.7819 1.1041 H 1 <0> 0.0599 51 H27 13.2552 0.3681 1.2444 H 1 <0> 0.0599 52 H28 13.9564 0.6659 -1.1153 H 1 <0> 0.0583 53 H29 12.8841 2.0796 -1.2556 H 1 <0> 0.0583 54 H30 14.1498 3.2184 0.5472 H 1 <0> 0.0593 55 H31 15.2221 1.8046 0.6874 H 1 <0> 0.0593 56 H32 15.9233 2.1024 -1.6723 H 1 <0> 0.0536 57 H33 14.8510 3.5162 -1.8125 H 1 <0> 0.0536 58 H34 16.1166 4.6550 -0.0097 H 1 <0> 0.0570 59 H35 17.1889 3.2412 0.1305 H 1 <0> 0.0570 60 H36 17.8901 3.5390 -2.2292 H 1 <0> 0.0539 61 H37 16.8178 4.9527 -2.3694 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 30 1 10 4 5 1 11 4 31 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 2 16 6 34 1 17 7 8 1 18 7 35 1 19 8 9 1 20 8 36 1 21 8 37 1 22 9 10 2 23 9 38 1 24 10 11 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 1 30 12 42 1 31 12 43 1 32 13 14 1 33 13 44 1 34 13 45 1 35 14 15 1 36 14 46 1 37 14 47 1 38 15 16 1 39 15 48 1 40 15 49 1 41 16 17 1 42 16 50 1 43 16 51 1 44 17 18 1 45 17 52 1 46 17 53 1 47 18 19 1 48 18 54 1 49 18 55 1 50 19 20 1 51 19 56 1 52 19 57 1 53 20 21 1 54 20 58 1 55 20 59 1 56 21 22 1 57 21 60 1 58 21 61 1 59 22 23 2 60 22 24 1 @MOLECULE ZINC00001677 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1222 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1070 3 C3 0.0054 -0.6583 -1.1671 C.2 1 <0> -0.1536 4 C4 0.0253 -2.1327 -1.2104 C.2 1 <0> 0.4162 5 O1 0.0284 -2.7113 -2.2787 O.2 1 <0> -0.4241 6 C5 0.0418 -2.9039 0.0513 C.ar 1 <0> -0.1258 7 C6 0.0612 -4.2934 0.0381 C.ar 1 <0> -0.0675 8 C7 0.0768 -4.9930 1.2348 C.ar 1 <0> -0.0974 9 C8 0.0733 -4.3183 2.4405 C.ar 1 <0> -0.0988 10 C9 0.0541 -2.9325 2.4700 C.ar 1 <0> -0.0664 11 C10 0.0382 -2.2171 1.2786 C.ar 1 <0> -0.1268 12 C11 0.0242 -0.7383 1.2813 C.2 1 <0> 0.4201 13 O2 0.0258 -0.1305 2.3332 O.2 1 <0> -0.4186 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0864 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0809 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0826 17 H4 -0.0070 -0.0985 -2.0906 H 1 <0> 0.1551 18 H5 0.0637 -4.8263 -0.9013 H 1 <0> 0.1442 19 H6 0.0915 -6.0729 1.2246 H 1 <0> 0.1394 20 H7 0.0852 -4.8744 3.3663 H 1 <0> 0.1395 21 H8 0.0510 -2.4106 3.4155 H 1 <0> 0.1439 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 1 22 12 13 2 @MOLECULE ZINC01888744 20 19 0 0 0 SMALL USER_CHARGES 2-(2-aminopropanoylamino)acetic acid @ATOM 1 C1 -1.6456 2.4041 1.4435 C.3 1 <0> -0.1760 2 C2 -1.3296 1.9443 0.0189 C.3 1 <0> 0.0128 3 H1 -1.2655 2.8123 -0.6372 H 1 <0> 0.1610 4 C3 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4834 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5465 6 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.6673 7 C4 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0679 8 C5 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4560 9 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6334 10 H2 -0.8554 3.0677 1.7949 H 1 <0> 0.1135 11 H3 -2.5969 2.9363 1.4509 H 1 <0> 0.0931 12 H4 -1.7097 1.5361 2.0997 H 1 <0> 0.0877 13 H5 1.1304 2.8682 0.0067 H 1 <0> 0.4162 14 H6 2.4967 0.5526 0.8712 H 1 <0> 0.0859 15 H7 2.4797 0.5621 -0.9086 H 1 <0> 0.0857 16 H8 -2.4740 0.2371 0.1377 H 1 <0> 0.4419 17 H9 -3.2751 1.5385 -0.5183 H 1 <0> 0.4395 18 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7371 19 N2 -2.3854 1.0442 -0.4775 N.4 1 <0> -0.6278 20 H10 -2.1379 0.7213 -1.4202 H 1 <0> 0.4435 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 13 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 2 16 8 18 1 17 16 19 1 18 17 19 1 19 19 20 1 @MOLECULE ZINC02031161 14 13 0 0 0 SMALL USER_CHARGES (E)-pent-2-enal @ATOM 1 C1 -1.3187 -1.7407 -1.1764 C.3 1 <0> -0.1509 2 C2 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1114 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0637 4 C4 -0.0160 1.3304 0.0094 C.2 1 <0> -0.2600 5 C5 1.2405 2.0788 0.0014 C.2 1 <0> 0.3658 6 O1 1.2241 3.2920 0.0081 O.2 1 <0> -0.4649 7 H1 -0.4819 -2.4348 -1.0985 H 1 <0> 0.0591 8 H2 -2.2552 -2.2985 -1.1704 H 1 <0> 0.0623 9 H3 -1.2377 -1.1767 -2.1056 H 1 <0> 0.0576 10 H4 -1.3737 -1.3393 0.9394 H 1 <0> 0.0844 11 H5 -2.1295 -0.0812 -0.0676 H 1 <0> 0.0738 12 H6 0.9446 -0.5313 -0.0098 H 1 <0> 0.1233 13 H7 -0.9586 1.8576 0.0167 H 1 <0> 0.1278 14 H8 2.1830 1.5516 -0.0105 H 1 <0> 0.0969 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 12 1 10 4 5 1 11 4 13 1 12 5 6 2 13 5 14 1 @MOLECULE ZINC25725231 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3106 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1991 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5278 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7052 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5517 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6595 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4242 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5549 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5303 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3010 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1102 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> -0.1874 13 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0774 14 H3 5.4103 3.3551 2.4266 H 1 <0> 0.0910 15 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0875 16 H4 5.2100 4.4516 -0.2711 H 1 <0> 0.1025 17 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3449 18 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1363 19 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7591 20 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2895 21 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.1034 22 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1174 23 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0973 24 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.3454 25 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.1157 26 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.1404 27 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -1.1047 28 P3 -0.5245 10.9186 -1.7042 P.3 1 <0> 2.2211 29 O11 -1.5754 10.9894 -0.5445 O.2 1 <0> -1.1971 30 O12 -0.0712 12.3684 -2.0876 O.3 1 <0> -1.2118 31 O13 -1.1701 10.2261 -2.9525 O.3 1 <0> -1.2129 32 O14 6.6192 2.7997 0.8304 O.3 1 <0> -0.5520 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1787 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1997 35 H7 3.7751 1.6965 2.1205 H 1 <0> 0.0920 36 H8 5.0279 0.9021 1.1103 H 1 <0> 0.1026 37 H9 3.5619 5.0287 2.2345 H 1 <0> 0.0611 38 H10 5.1840 5.6939 1.9269 H 1 <0> 0.0689 39 H11 7.1029 2.0881 1.2717 H 1 <0> 0.3759 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 32 39 1 @MOLECULE ZINC00902234 19 18 0 0 0 SMALL USER_CHARGES 2-methyl-3-ureido-propanoic acid @ATOM 1 C1 0.5460 3.6251 1.2656 C.3 1 <0> -0.1231 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1466 3 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0744 4 C3 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1572 5 N1 2.7533 5.0075 -0.1177 N.am 1 <0> -0.7406 6 C4 3.9458 5.6349 -0.1472 C.2 1 <0> 0.6991 7 O1 4.9741 4.9896 -0.0799 O.2 1 <0> -0.5966 8 N2 3.9985 6.9776 -0.2513 N.am 1 <0> -0.8739 9 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4702 10 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6343 11 H2 1.0538 3.2374 2.1487 H 1 <0> 0.0488 12 H3 0.5883 4.7143 1.2711 H 1 <0> 0.0387 13 H4 -0.4949 3.3019 1.2738 H 1 <0> 0.0626 14 H5 3.1807 3.2360 0.9205 H 1 <0> 0.0665 15 H6 3.2098 3.0974 -0.8538 H 1 <0> 0.0693 16 H7 1.9330 5.5224 -0.1714 H 1 <0> 0.3917 17 H8 3.1781 7.4924 -0.3049 H 1 <0> 0.3934 18 H9 4.8567 7.4291 -0.2725 H 1 <0> 0.4099 19 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7666 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 am 12 5 16 1 13 6 7 2 14 6 8 am 15 8 17 1 16 8 18 1 17 9 10 2 18 9 19 1 @MOLECULE ZINC00902239 19 18 0 0 0 SMALL USER_CHARGES 2-methyl-3-ureido-propanoic acid @ATOM 1 C1 -0.3546 3.9731 -1.2821 C.3 1 <0> -0.1231 2 C2 -1.0356 3.5666 0.0263 C.3 1 <0> -0.1467 3 H1 -0.3891 3.8203 0.8665 H 1 <0> 0.0744 4 C3 -1.2947 2.0587 0.0194 C.3 1 <0> 0.1571 5 N1 -0.0162 1.3436 0.0094 N.am 1 <0> -0.7406 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6991 7 O1 -1.0425 -0.6263 0.0086 O.2 1 <0> -0.5965 8 N2 1.1783 -0.6620 -0.0127 N.am 1 <0> -0.8739 9 C5 -2.3449 4.3007 0.1604 C.2 1 <0> 0.4702 10 O2 -3.3791 3.6814 0.2420 O.co2 1 <0> -0.6343 11 H2 -1.0011 3.7194 -2.1222 H 1 <0> 0.0488 12 H3 -0.1700 5.0473 -1.2771 H 1 <0> 0.0627 13 H4 0.5924 3.4421 -1.3790 H 1 <0> 0.0387 14 H5 -1.8669 1.7925 -0.8694 H 1 <0> 0.0663 15 H6 -1.8585 1.7828 0.9106 H 1 <0> 0.0695 16 H7 0.8172 1.8399 0.0041 H 1 <0> 0.3917 17 H8 2.0116 -0.1656 -0.0180 H 1 <0> 0.3934 18 H9 1.1914 -1.6319 -0.0181 H 1 <0> 0.4099 19 O3 -2.3621 5.6426 0.1891 O.co2 1 <0> -0.7667 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 am 12 5 16 1 13 6 7 2 14 6 8 am 15 8 17 1 16 8 18 1 17 9 10 2 18 9 19 1 @MOLECULE ZINC00388540 22 23 0 0 0 SMALL USER_CHARGES (1S,2S)-1,2-dihydronaphthalene-1,2-diol @ATOM 1 C1 -1.0716 -2.1134 -0.3789 C.ar 1 <0> -0.1143 2 C2 0.0871 -2.7675 0.0005 C.ar 1 <0> -0.1180 3 C3 1.2056 -2.0468 0.3815 C.ar 1 <0> -0.0989 4 C4 1.1687 -0.6691 0.3842 C.ar 1 <0> -0.0650 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0465 6 C6 -1.1211 -0.7336 -0.3801 C.ar 1 <0> -0.1078 7 C7 -0.0180 1.4738 0.0101 C.2 1 <0> -0.0798 8 C8 1.1271 2.1413 0.0028 C.2 1 <0> -0.1930 9 C9 2.4456 1.4197 -0.0239 C.3 1 <0> 0.1064 10 H1 3.2178 2.0676 0.3908 H 1 <0> 0.0684 11 C10 2.3745 0.1331 0.7963 C.3 1 <0> 0.1523 12 H2 3.2763 -0.4551 0.6265 H 1 <0> 0.0777 13 O1 2.2755 0.4608 2.1837 O.3 1 <0> -0.5463 14 O2 2.7777 1.0980 -1.3761 O.3 1 <0> -0.5518 15 H3 -1.9399 -2.6837 -0.6744 H 1 <0> 0.1264 16 H4 0.1192 -3.8470 -0.0012 H 1 <0> 0.1261 17 H5 2.1066 -2.5638 0.6769 H 1 <0> 0.1253 18 H6 -2.0257 -0.2228 -0.6754 H 1 <0> 0.1270 19 H7 -0.9580 2.0054 0.0175 H 1 <0> 0.1262 20 H8 1.1126 3.2211 0.0159 H 1 <0> 0.1212 21 H9 3.0198 0.9786 2.5197 H 1 <0> 0.3810 22 H10 2.8410 1.8669 -1.9591 H 1 <0> 0.3834 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 19 1 15 8 9 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 13 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC00388437 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3823 0.0096 C.ar 1 <0> -0.1368 2 C2 1.1701 2.0918 0.0021 C.ar 1 <0> -0.1133 3 C3 2.3804 1.4187 -0.0131 C.ar 1 <0> 0.0717 4 C4 2.4018 0.0272 -0.0208 C.ar 1 <0> 0.0980 5 C5 1.2121 -0.6819 -0.0132 C.ar 1 <0> -0.1590 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1149 7 O1 -1.1664 -0.6995 0.0099 O.3 1 <0> -0.4964 8 O2 3.5892 -0.6354 -0.0361 O.3 1 <0> -0.4862 9 O3 3.5479 2.1176 -0.0209 O.3 1 <0> -0.4870 10 H1 -0.9596 1.9088 0.0260 H 1 <0> 0.1381 11 H2 1.1533 3.1716 0.0077 H 1 <0> 0.1401 12 H3 1.2266 -1.7618 -0.0195 H 1 <0> 0.1404 13 H4 -1.5131 -0.8960 -0.8711 H 1 <0> 0.3955 14 H5 3.9415 -0.8318 0.8428 H 1 <0> 0.3910 15 H6 3.8940 2.3151 0.8602 H 1 <0> 0.3892 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 15 9 15 1 @MOLECULE ZINC00388541 22 23 0 0 0 SMALL USER_CHARGES (1R,2S)-1,2-dihydronaphthalene-1,2-diol @ATOM 1 C1 -1.2225 1.7470 0.0174 C.ar 1 <0> -0.1195 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1172 3 C3 1.1790 1.7799 0.0004 C.ar 1 <0> -0.0923 4 C4 1.1643 3.1581 0.0080 C.ar 1 <0> -0.0662 5 C5 -0.0538 3.8402 0.0226 C.ar 1 <0> -0.0611 6 C6 -1.2503 3.1275 0.0298 C.ar 1 <0> -0.1044 7 C7 -0.0494 5.3182 0.0296 C.2 1 <0> -0.0800 8 C8 1.0403 5.9688 -0.3522 C.2 1 <0> -0.2001 9 C9 2.2685 5.2280 -0.8022 C.3 1 <0> 0.1063 10 H1 3.1426 5.8641 -0.6627 H 1 <0> 0.0674 11 C10 2.4497 3.9422 0.0022 C.3 1 <0> 0.1544 12 H2 2.7264 4.1917 1.0266 H 1 <0> 0.0829 13 O1 3.4844 3.1538 -0.5892 O.3 1 <0> -0.5459 14 O2 2.1402 4.9020 -2.1876 O.3 1 <0> -0.5427 15 H3 -2.1476 1.1897 0.0190 H 1 <0> 0.1254 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1249 17 H5 2.1198 1.2497 -0.0112 H 1 <0> 0.1314 18 H6 -2.1945 3.6515 0.0416 H 1 <0> 0.1269 19 H7 -0.9273 5.8636 0.3431 H 1 <0> 0.1277 20 H8 1.0462 7.0487 -0.3395 H 1 <0> 0.1235 21 H9 4.3434 3.5963 -0.6267 H 1 <0> 0.3815 22 H10 2.0407 5.6713 -2.7650 H 1 <0> 0.3771 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 19 1 15 8 9 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 14 1 20 11 12 1 21 11 13 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC00056772 37 38 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-methyl-butanoic acid @ATOM 1 C1 1.5762 9.3090 -5.0845 C.3 1 <0> -0.1544 2 C2 1.1694 8.9867 -3.6453 C.3 1 <0> -0.0840 3 C3 -0.1922 8.2888 -3.6443 C.3 1 <0> -0.1315 4 C4 2.2151 8.0655 -3.0138 C.3 1 <0> 0.1056 5 H1 2.2800 7.1417 -3.5886 H 1 <0> 0.0858 6 C5 3.5562 8.7530 -3.0147 C.2 1 <0> 0.4640 7 O1 4.1278 8.9635 -1.9713 O.co2 1 <0> -0.6362 8 N1 1.8255 7.7569 -1.6356 N.am 1 <0> -0.7043 9 C6 0.9717 6.7440 -1.3875 C.2 1 <0> 0.5053 10 O2 0.5260 6.0881 -2.3050 O.2 1 <0> -0.5396 11 C7 0.5710 6.4266 0.0301 C.3 1 <0> -0.0685 12 C8 -0.3838 5.2606 0.0331 C.2 1 <0> -0.1399 13 C9 -1.7244 5.3264 0.0465 C.2 1 <0> 0.0574 14 N2 -2.2536 4.0645 0.0453 N.pl3 1 <0> -0.5965 15 H2 -3.2012 3.8576 0.0530 H 1 <0> 0.4132 16 C10 -1.2405 3.1321 0.0307 C.ar 1 <0> 0.0955 17 C11 -0.0248 3.8404 0.0225 C.ar 1 <0> -0.0885 18 C12 1.1859 3.1457 0.0072 C.ar 1 <0> -0.0637 19 C13 1.1839 1.7791 0.0003 C.ar 1 <0> -0.1504 20 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1022 21 C15 -1.2190 1.7415 0.0173 C.ar 1 <0> -0.1350 22 H3 1.6411 8.3852 -5.6593 H 1 <0> 0.0431 23 H4 0.8312 9.9653 -5.5344 H 1 <0> 0.0312 24 H5 2.5462 9.8063 -5.0852 H 1 <0> 0.1043 25 H6 1.1045 9.9106 -3.0705 H 1 <0> 0.0570 26 H7 -0.4821 8.0592 -2.6190 H 1 <0> 0.0458 27 H8 -0.9372 8.9450 -4.0942 H 1 <0> 0.0353 28 H9 -0.1273 7.3649 -4.2191 H 1 <0> 0.0575 29 H10 2.1820 8.2816 -0.9018 H 1 <0> 0.4024 30 H11 0.0846 7.2955 0.4735 H 1 <0> 0.0957 31 H12 1.4579 6.1714 0.6100 H 1 <0> 0.0974 32 H13 -2.3002 6.2400 0.0562 H 1 <0> 0.1674 33 H14 2.1209 3.6863 0.0012 H 1 <0> 0.1199 34 H15 2.1209 1.2421 -0.0115 H 1 <0> 0.1199 35 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.1213 36 H17 -2.1447 1.1852 0.0187 H 1 <0> 0.1157 37 O3 4.1156 9.1314 -4.1747 O.co2 1 <0> -0.7458 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 25 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 37 1 16 8 9 am 17 8 29 1 18 9 10 2 19 9 11 1 20 11 12 1 21 11 30 1 22 11 31 1 23 12 17 1 24 12 13 2 25 13 14 1 26 13 32 1 27 14 15 1 28 14 16 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 18 19 ar 33 18 33 1 34 19 20 ar 35 19 34 1 36 20 21 ar 37 20 35 1 38 21 36 1 @MOLECULE ZINC00039905 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3819 0.0096 C.ar 1 <0> -0.0965 2 C2 1.1923 2.0596 0.0017 C.ar 1 <0> -0.1908 3 C3 2.3761 1.3378 -0.0134 C.ar 1 <0> 0.0771 4 N1 2.3657 0.0234 -0.0204 N.ar 1 <0> -0.4475 5 C4 1.2297 -0.6643 -0.0132 C.ar 1 <0> 0.0779 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1415 7 C6 1.2672 -2.1432 -0.0216 C.2 1 <0> 0.5310 8 O1 2.3410 -2.7273 -0.0349 O.co2 1 <0> -0.6604 9 O2 0.2245 -2.7812 -0.0150 O.co2 1 <0> -0.6825 10 H1 -0.9521 1.9215 0.0259 H 1 <0> 0.1253 11 H2 1.2121 3.1394 0.0070 H 1 <0> 0.1234 12 H3 3.3199 1.8629 -0.0200 H 1 <0> 0.1460 13 H4 -0.9212 -0.5644 0.0082 H 1 <0> 0.1386 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 13 1 12 7 8 2 13 7 9 1 @MOLECULE ZINC00056773 37 38 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-methyl-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1550 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0833 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1421 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> 0.1065 5 H1 1.0337 1.4497 2.4986 H 1 <0> 0.0851 6 C5 0.0316 -0.4344 2.4981 C.2 1 <0> 0.4598 7 O1 -0.4747 -1.0505 3.4058 O.co2 1 <0> -0.6316 8 N1 -0.6746 1.5449 3.7117 N.am 1 <0> -0.7045 9 C6 0.0070 1.6765 4.8669 C.2 1 <0> 0.5139 10 O2 1.1881 1.4038 4.9086 O.2 1 <0> -0.5362 11 C7 -0.6983 2.1625 6.1068 C.3 1 <0> -0.0645 12 C8 0.2802 2.2202 7.2514 C.2 1 <0> -0.1436 13 C9 0.4829 1.2696 8.1773 C.2 1 <0> 0.0629 14 N2 1.4503 1.6734 9.0566 N.pl3 1 <0> -0.5957 15 H2 1.7701 1.1537 9.8106 H 1 <0> 0.4138 16 C10 1.8994 2.9292 8.7142 C.ar 1 <0> 0.0948 17 C11 1.1861 3.3268 7.5684 C.ar 1 <0> -0.0878 18 C12 1.4356 4.5725 6.9900 C.ar 1 <0> -0.0651 19 C13 2.3729 5.4007 7.5407 C.ar 1 <0> -0.1516 20 C14 3.0788 5.0134 8.6712 C.ar 1 <0> -0.1046 21 C15 2.8486 3.7882 9.2580 C.ar 1 <0> -0.1330 22 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1075 23 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0441 24 H5 -0.5399 1.4469 -0.8751 H 1 <0> 0.0338 25 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0633 26 H7 -1.2768 3.4701 0.3922 H 1 <0> 0.0489 27 H8 -1.2598 3.4606 2.1720 H 1 <0> 0.0485 28 H9 0.2730 3.4864 1.2675 H 1 <0> 0.0509 29 H10 -1.6191 1.7629 3.6783 H 1 <0> 0.3897 30 H11 -1.1058 3.1573 5.9266 H 1 <0> 0.0929 31 H12 -1.5088 1.4775 6.3558 H 1 <0> 0.0976 32 H13 -0.0391 0.3251 8.2207 H 1 <0> 0.1701 33 H14 0.8899 4.8807 6.1105 H 1 <0> 0.1178 34 H15 2.5659 6.3642 7.0926 H 1 <0> 0.1186 35 H16 3.8162 5.6790 9.0949 H 1 <0> 0.1207 36 H17 3.4036 3.4957 10.1371 H 1 <0> 0.1158 37 O3 0.6122 -1.0922 1.4822 O.co2 1 <0> -0.7585 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 25 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 37 1 16 8 9 am 17 8 29 1 18 9 10 2 19 9 11 1 20 11 12 1 21 11 30 1 22 11 31 1 23 12 17 1 24 12 13 2 25 13 14 1 26 13 32 1 27 14 15 1 28 14 16 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 18 19 ar 33 18 33 1 34 19 20 ar 35 19 34 1 36 20 21 ar 37 20 35 1 38 21 36 1 @MOLECULE ZINC02554974 38 37 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-(carboxymethylcarbamoyl)propylamino]-5-oxo-pentanoic acid @ATOM 1 C1 -0.0776 2.4504 4.1738 C.3 1 <0> -0.1420 2 C2 -0.5553 3.8649 3.8395 C.3 1 <0> -0.1322 3 C3 -1.5488 3.8063 2.6774 C.3 1 <0> 0.1278 4 H1 -2.3593 3.1213 2.9264 H 1 <0> 0.1154 5 C4 -2.1122 5.1817 2.4283 C.2 1 <0> 0.5027 6 O1 -1.9562 5.7148 1.3501 O.2 1 <0> -0.5582 7 N1 -2.7893 5.8194 3.4037 N.am 1 <0> -0.6941 8 C5 -3.3369 7.1564 3.1616 C.3 1 <0> 0.0753 9 C6 -4.0423 7.6424 4.4015 C.2 1 <0> 0.4584 10 O2 -4.0834 6.9436 5.3863 O.co2 1 <0> -0.6333 11 N2 -0.8631 3.3339 1.4720 N.am 1 <0> -0.7067 12 C7 -0.7240 2.0118 1.2503 C.2 1 <0> 0.5127 13 O3 -1.1666 1.2132 2.0486 O.2 1 <0> -0.5247 14 C8 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1525 15 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1103 16 C10 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0170 17 H2 1.7103 -0.0491 -1.3098 H 1 <0> 0.1397 18 C11 0.8473 -1.9981 -1.2057 C.2 1 <0> 0.4561 19 O4 0.0764 -2.6922 -1.8252 O.co2 1 <0> -0.6183 20 H3 0.4095 2.0156 3.3009 H 1 <0> 0.0545 21 H4 0.6302 2.4921 5.0017 H 1 <0> 0.0514 22 H5 -0.9321 1.8357 4.4569 H 1 <0> 0.0634 23 H6 0.2991 4.4796 3.5564 H 1 <0> 0.0693 24 H7 -1.0424 4.2997 4.7123 H 1 <0> 0.0830 25 H8 -2.9140 5.3930 4.2660 H 1 <0> 0.4107 26 H9 -2.5265 7.8414 2.9126 H 1 <0> 0.0755 27 H10 -4.0447 7.1147 2.3337 H 1 <0> 0.0748 28 H11 -0.5092 3.9726 0.8335 H 1 <0> 0.4088 29 H12 1.0039 1.9031 0.0027 H 1 <0> 0.1064 30 H13 -0.5459 1.8868 -0.8726 H 1 <0> 0.0854 31 H14 0.5293 -0.3651 0.8851 H 1 <0> 0.1203 32 H15 -1.0205 -0.3814 0.0098 H 1 <0> 0.0919 33 H16 -0.9815 -0.5164 -2.4183 H 1 <0> 0.4353 34 H17 -0.1031 0.8909 -2.5359 H 1 <0> 0.4186 35 O5 -4.6250 8.8516 4.4117 O.co2 1 <0> -0.7544 36 O6 1.8187 -2.5636 -0.4720 O.co2 1 <0> -0.7021 37 N3 -0.0427 -0.1233 -2.4619 N.4 1 <0> -0.6272 38 H18 0.4366 -0.4918 -3.2917 H 1 <0> 0.4355 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 25 1 15 8 9 1 16 8 26 1 17 8 27 1 18 9 10 2 19 9 35 1 20 11 12 am 21 11 28 1 22 12 13 2 23 12 14 1 24 14 15 1 25 14 29 1 26 14 30 1 27 15 16 1 28 15 31 1 29 15 32 1 30 16 17 1 31 16 18 1 32 16 37 1 33 18 19 2 34 18 36 1 35 33 37 1 36 34 37 1 37 37 38 1 @MOLECULE ZINC06845904 80 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1122 9.7261 0.6318 C.3 1 <0> -0.1188 2 C2 -0.5313 8.4132 0.1738 C.2 1 <0> -0.1329 3 C3 -0.1223 7.5347 1.0553 C.2 1 <0> -0.1693 4 C4 -0.3497 7.7799 2.5248 C.3 1 <0> -0.0865 5 C5 -1.0960 6.5898 3.1309 C.3 1 <0> -0.0767 6 C6 -1.3233 6.8349 4.6004 C.2 1 <0> -0.1269 7 C7 -2.4545 7.3528 5.0107 C.2 1 <0> -0.1624 8 C8 -2.6884 7.5823 6.4817 C.3 1 <0> -0.0881 9 C9 -3.0980 9.0384 6.7118 C.3 1 <0> -0.0765 10 C10 -3.3320 9.2680 8.1827 C.2 1 <0> -0.1282 11 C11 -2.3703 9.7475 8.9319 C.2 1 <0> -0.1622 12 C12 -2.5511 9.8352 10.4255 C.3 1 <0> -0.0892 13 C13 -1.3908 9.1217 11.1224 C.3 1 <0> -0.0905 14 C14 -1.5717 9.2094 12.6160 C.2 1 <0> -0.1628 15 C15 -1.6034 8.1163 13.3372 C.2 1 <0> -0.1271 16 C16 -1.8081 8.2027 14.8277 C.3 1 <0> -0.0781 17 C17 -3.2929 8.0223 15.1499 C.3 1 <0> -0.0882 18 C18 -3.4976 8.1087 16.6404 C.2 1 <0> -0.1639 19 C19 -4.3316 8.9884 17.1371 C.2 1 <0> -0.1263 20 C20 -4.6492 8.9777 18.6102 C.3 1 <0> -0.0778 21 C21 -3.7401 9.9721 19.3351 C.3 1 <0> -0.0899 22 C22 -4.0576 9.9614 20.8082 C.2 1 <0> -0.1676 23 C23 -3.1360 9.6202 21.6745 C.2 1 <0> -0.1333 24 C24 -1.7772 9.1791 21.1946 C.3 1 <0> -0.1219 25 C25 -3.4346 9.6688 23.1508 C.3 1 <0> -0.1184 26 C26 -4.9735 10.0110 16.2353 C.3 1 <0> -0.1208 27 C27 -1.4351 6.7724 12.6764 C.3 1 <0> -0.1227 28 C28 -4.6722 8.9459 8.7918 C.3 1 <0> -0.1196 29 C29 -0.2494 6.4844 5.5978 C.3 1 <0> -0.1209 30 C30 -0.4209 8.1108 -1.2985 C.3 1 <0> -0.1187 31 H1 -0.4035 10.2264 1.2918 H 1 <0> 0.0650 32 H2 -1.3103 10.3576 -0.2342 H 1 <0> 0.0598 33 H3 -2.0428 9.5439 1.1692 H 1 <0> 0.0660 34 H4 0.3777 6.6348 0.7290 H 1 <0> 0.1077 35 H5 0.6108 7.8999 3.0260 H 1 <0> 0.0686 36 H6 -0.9428 8.6851 2.6546 H 1 <0> 0.0710 37 H7 -2.0565 6.4698 2.6298 H 1 <0> 0.0669 38 H8 -0.5029 5.6845 3.0011 H 1 <0> 0.0683 39 H9 -3.2194 7.6152 4.2949 H 1 <0> 0.1071 40 H10 -3.4823 6.9221 6.8307 H 1 <0> 0.0693 41 H11 -1.7719 7.3713 7.0326 H 1 <0> 0.0736 42 H12 -2.3041 9.6987 6.3628 H 1 <0> 0.0663 43 H13 -4.0146 9.2494 6.1609 H 1 <0> 0.0665 44 H14 -1.4478 10.0799 8.4792 H 1 <0> 0.1067 45 H15 -2.5685 10.8821 10.7285 H 1 <0> 0.0671 46 H16 -3.4910 9.3600 10.7062 H 1 <0> 0.0717 47 H17 -1.3734 8.0749 10.8194 H 1 <0> 0.0742 48 H18 -0.4509 9.5969 10.8417 H 1 <0> 0.0687 49 H19 -1.6751 10.1735 13.0917 H 1 <0> 0.1066 50 H20 -1.2317 7.4192 15.3197 H 1 <0> 0.0676 51 H21 -1.4748 9.1773 15.1844 H 1 <0> 0.0664 52 H22 -3.8692 8.8058 14.6579 H 1 <0> 0.0732 53 H23 -3.6262 7.0477 14.7932 H 1 <0> 0.0708 54 H24 -2.9567 7.4454 17.2991 H 1 <0> 0.1069 55 H25 -5.6908 9.2620 18.7595 H 1 <0> 0.0693 56 H26 -4.4848 7.9770 19.0100 H 1 <0> 0.0669 57 H27 -2.6985 9.6878 19.1859 H 1 <0> 0.0730 58 H28 -3.9044 10.9728 18.9353 H 1 <0> 0.0700 59 H29 -5.0449 10.2351 21.1498 H 1 <0> 0.1076 60 H30 -1.1544 10.0549 21.0122 H 1 <0> 0.0657 61 H31 -1.3095 8.5525 21.9540 H 1 <0> 0.0606 62 H32 -1.8850 8.6111 20.2706 H 1 <0> 0.0673 63 H33 -4.4590 10.0087 23.3033 H 1 <0> 0.0600 64 H34 -3.3145 8.6735 23.5787 H 1 <0> 0.0643 65 H35 -2.7463 10.3593 23.6382 H 1 <0> 0.0653 66 H36 -5.8612 9.5806 15.7719 H 1 <0> 0.0650 67 H37 -5.2573 10.8851 16.8214 H 1 <0> 0.0610 68 H38 -4.2664 10.3071 15.4605 H 1 <0> 0.0667 69 H39 -0.3735 6.5418 12.5872 H 1 <0> 0.0657 70 H40 -1.9238 6.0072 13.2795 H 1 <0> 0.0600 71 H41 -1.8863 6.7963 11.6845 H 1 <0> 0.0684 72 H42 -4.6463 7.9428 9.2175 H 1 <0> 0.0647 73 H43 -4.8976 9.6679 9.5766 H 1 <0> 0.0653 74 H44 -5.4422 8.9940 8.0218 H 1 <0> 0.0607 75 H45 0.3432 7.3717 5.8205 H 1 <0> 0.0657 76 H46 -0.7107 6.1161 6.5141 H 1 <0> 0.0668 77 H47 0.3962 5.7118 5.1801 H 1 <0> 0.0602 78 H48 0.5433 8.4582 -1.6695 H 1 <0> 0.0653 79 H49 -0.5046 7.0354 -1.4558 H 1 <0> 0.0617 80 H50 -1.2216 8.6199 -1.8350 H 1 <0> 0.0632 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 30 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 35 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 39 1 19 8 9 1 20 8 40 1 21 8 41 1 22 9 10 1 23 9 42 1 24 9 43 1 25 10 11 2 26 10 28 1 27 11 12 1 28 11 44 1 29 12 13 1 30 12 45 1 31 12 46 1 32 13 14 1 33 13 47 1 34 13 48 1 35 14 15 2 36 14 49 1 37 15 16 1 38 15 27 1 39 16 17 1 40 16 50 1 41 16 51 1 42 17 18 1 43 17 52 1 44 17 53 1 45 18 19 2 46 18 54 1 47 19 20 1 48 19 26 1 49 20 21 1 50 20 55 1 51 20 56 1 52 21 22 1 53 21 57 1 54 21 58 1 55 22 23 2 56 22 59 1 57 23 24 1 58 23 25 1 59 24 60 1 60 24 61 1 61 24 62 1 62 25 63 1 63 25 64 1 64 25 65 1 65 26 66 1 66 26 67 1 67 26 68 1 68 27 69 1 69 27 70 1 70 27 71 1 71 28 72 1 72 28 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 30 80 1 @MOLECULE ZINC04507566 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.9643 -0.3154 -2.4361 C.3 1 <0> 0.0894 2 C2 2.1942 0.1136 -1.1856 C.3 1 <0> 0.0998 3 H1 2.7172 -0.2406 -0.2973 H 1 <0> 0.0796 4 C3 0.7862 -0.4864 -1.2223 C.3 1 <0> 0.0934 5 H2 0.8523 -1.5743 -1.2071 H 1 <0> 0.0731 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0816 7 H3 0.4838 -0.3672 0.9098 H 1 <0> 0.0793 8 C5 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0714 9 H4 -0.5273 1.8800 0.9078 H 1 <0> 0.0760 10 C6 1.4204 2.0497 -0.0005 C.3 1 <0> 0.0995 11 H5 1.9333 1.7209 0.9033 H 1 <0> 0.0854 12 O1 2.1023 1.5392 -1.1479 O.3 1 <0> -0.3408 13 S1 1.4057 3.8626 -0.0625 S.3 1 <0> -0.1952 14 O2 -0.7077 2.0022 -1.1480 O.3 1 <0> -0.5198 15 O3 -1.3367 -0.5000 -0.0598 O.3 1 <0> -0.5478 16 O4 0.1185 -0.0651 -2.4134 O.3 1 <0> -0.5290 17 O5 4.3135 0.1470 -2.3466 O.3 1 <0> -0.5716 18 H6 2.9572 -1.4027 -2.5121 H 1 <0> 0.0638 19 H7 2.4911 0.1137 -3.3193 H 1 <0> 0.0701 20 H8 2.7080 4.1986 -0.0677 H 1 <0> 0.1065 21 H9 -0.7591 2.9659 -1.2078 H 1 <0> 0.3794 22 H10 -1.8920 -0.2269 0.6832 H 1 <0> 0.3867 23 H11 -0.7827 -0.4049 -2.5002 H 1 <0> 0.3849 24 H12 4.8616 -0.0895 -3.1073 H 1 <0> 0.3843 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC04507567 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.8619 -2.0173 -1.2040 C.3 1 <0> 0.0888 2 C2 0.7852 -0.4893 -1.2207 C.3 1 <0> 0.0849 3 H1 0.2809 -0.1605 -2.1293 H 1 <0> 0.1100 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0952 5 H2 0.4833 -0.3668 0.9103 H 1 <0> 0.0790 6 C4 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0788 7 H3 -0.5266 1.8804 0.9080 H 1 <0> 0.0745 8 C5 1.4223 2.0468 -0.0005 C.3 1 <0> 0.0638 9 H4 1.9322 1.7255 0.9077 H 1 <0> 0.0905 10 C6 2.1506 1.4824 -1.2231 C.3 1 <0> 0.0982 11 H5 3.1888 1.8142 -1.2130 H 1 <0> 0.1243 12 O1 2.1062 0.0545 -1.1851 O.3 1 <0> -0.3495 13 S1 1.3415 2.0727 -2.7355 S.3 1 <0> -0.1960 14 O2 1.4151 3.4743 -0.0660 O.3 1 <0> -0.5454 15 O3 -0.7069 2.0027 -1.1483 O.3 1 <0> -0.5198 16 O4 -1.3368 -0.4995 -0.0610 O.3 1 <0> -0.5414 17 O5 1.4904 -2.4758 -2.4027 O.3 1 <0> -0.5682 18 H6 1.4435 -2.3426 -0.3415 H 1 <0> 0.0512 19 H7 -0.1446 -2.4309 -1.1405 H 1 <0> 0.0760 20 H8 2.0603 1.5169 -3.7273 H 1 <0> 0.0631 21 H9 2.2964 3.8721 -0.0763 H 1 <0> 0.3896 22 H10 -0.7580 2.9665 -1.2078 H 1 <0> 0.3847 23 H11 -1.8927 -0.2262 0.6816 H 1 <0> 0.3850 24 H12 1.5730 -3.4375 -2.4604 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC56871160 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0007 2 C2 -0.8061 1.6179 -1.1704 C.cat 1 <0> 0.4792 3 N1 -1.8011 2.2850 -0.6406 N.pl3 1 <0> -0.5818 4 H1 1.0021 1.4836 0.0005 H 1 <0> 0.1845 5 C3 -1.7669 2.2618 0.6958 C.2 1 <0> 0.3105 6 N2 -0.7616 1.5904 1.1731 N.2 1 <0> -0.4413 7 N3 -0.5412 1.4409 -2.4917 N.pl3 1 <0> -0.7274 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1846 9 H3 -2.5001 2.7541 1.3173 H 1 <0> 0.2475 10 H4 0.2317 0.9231 -2.7663 H 1 <0> 0.4559 11 H5 -1.1251 1.8324 -3.1601 H 1 <0> 0.4383 12 H6 -2.4831 2.7419 -1.1573 H 1 <0> 0.4493 @BOND 1 1 8 1 2 1 4 1 3 1 6 1 4 1 2 1 5 2 3 2 6 2 7 1 7 3 5 1 8 3 12 1 9 5 6 2 10 5 9 1 11 7 10 1 12 7 11 1 @MOLECULE ZINC04507569 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0901 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1005 3 H1 -0.5292 1.8775 0.9070 H 1 <0> 0.0775 4 C3 -0.7578 2.0332 -1.2305 C.3 1 <0> 0.0928 5 H2 -0.2715 1.6484 -2.1269 H 1 <0> 0.0869 6 C4 -0.7221 3.5644 -1.2460 C.3 1 <0> 0.0855 7 H3 -1.2516 3.9504 -0.3749 H 1 <0> 0.0826 8 C5 0.7365 4.0306 -1.2070 C.3 1 <0> 0.0665 9 H4 0.7699 5.1191 -1.1620 H 1 <0> 0.0844 10 C6 1.4179 3.4460 0.0330 C.3 1 <0> 0.0959 11 H5 0.9263 3.8230 0.9298 H 1 <0> 0.0915 12 O1 1.3219 2.0206 0.0003 O.3 1 <0> -0.3447 13 S1 3.1649 3.9344 0.0501 S.3 1 <0> -0.1937 14 O2 1.4137 3.5790 -2.3816 O.3 1 <0> -0.5355 15 O3 -1.3465 4.0469 -2.4374 O.3 1 <0> -0.5475 16 O4 -2.1151 1.5875 -1.1934 O.3 1 <0> -0.5575 17 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5700 18 H6 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0766 19 H7 0.5883 -0.3548 -0.8473 H 1 <0> 0.0579 20 H8 3.6501 3.3681 1.1694 H 1 <0> 0.1096 21 H9 2.3454 3.8349 -2.4213 H 1 <0> 0.3860 22 H10 -1.3534 5.0107 -2.5152 H 1 <0> 0.3868 23 H11 -2.6437 1.8732 -1.9511 H 1 <0> 0.3932 24 H12 0.6355 -1.4430 1.2786 H 1 <0> 0.3846 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC00389661 41 43 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-phenyl-propanoic acid @ATOM 1 C1 -2.6856 -1.5340 -4.7057 C.ar 1 <0> -0.1344 2 C2 -2.0935 -2.7336 -4.3576 C.ar 1 <0> -0.1188 3 C3 -2.0145 -3.1054 -3.0285 C.ar 1 <0> -0.1158 4 C4 -2.5277 -2.2776 -2.0476 C.ar 1 <0> -0.0639 5 C5 -3.1245 -1.0804 -2.3961 C.ar 1 <0> -0.1175 6 C6 -3.1988 -0.7061 -3.7248 C.ar 1 <0> -0.1206 7 C7 -2.4420 -2.6831 -0.5987 C.3 1 <0> -0.0763 8 C8 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1128 9 H1 -0.2950 -2.5073 -0.5981 H 1 <0> 0.0877 10 C9 -0.9918 -2.6668 1.4127 C.2 1 <0> 0.4591 11 O1 -0.9137 -1.8855 2.3311 O.co2 1 <0> -0.6281 12 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7025 13 C10 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5160 14 O2 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5352 15 C11 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0644 16 C12 1.3954 2.0244 -0.0004 C.2 1 <0> -0.1431 17 C13 2.1202 2.3887 1.0691 C.2 1 <0> 0.0625 18 N2 3.3603 2.8086 0.6713 N.pl3 1 <0> -0.5958 19 H2 4.0613 3.1180 1.2662 H 1 <0> 0.4137 20 C14 3.4635 2.7307 -0.6995 C.ar 1 <0> 0.0948 21 C15 2.2372 2.2360 -1.1804 C.ar 1 <0> -0.0874 22 C16 2.0507 2.0501 -2.5513 C.ar 1 <0> -0.0641 23 C17 3.0618 2.3501 -3.4204 C.ar 1 <0> -0.1515 24 C18 4.2730 2.8387 -2.9511 C.ar 1 <0> -0.1044 25 C19 4.4786 3.0296 -1.6020 C.ar 1 <0> -0.1334 26 H3 -2.7477 -1.2437 -5.7441 H 1 <0> 0.1150 27 H4 -1.6929 -3.3805 -5.1240 H 1 <0> 0.1173 28 H5 -1.5522 -4.0428 -2.7566 H 1 <0> 0.1230 29 H6 -3.5294 -0.4357 -1.6300 H 1 <0> 0.1175 30 H7 -3.6618 0.2309 -3.9968 H 1 <0> 0.1168 31 H8 -2.4656 -3.7702 -0.5237 H 1 <0> 0.0963 32 H9 -3.2870 -2.2629 -0.0532 H 1 <0> 0.0713 33 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.3885 34 H11 -0.5455 1.8639 -0.8728 H 1 <0> 0.0928 35 H12 -0.5286 1.8543 0.9071 H 1 <0> 0.0973 36 H13 1.7762 2.3538 2.0923 H 1 <0> 0.1700 37 H14 1.1107 1.6705 -2.9237 H 1 <0> 0.1176 38 H15 2.9172 2.2056 -4.4809 H 1 <0> 0.1183 39 H16 5.0626 3.0714 -3.6503 H 1 <0> 0.1206 40 H17 5.4250 3.4096 -1.2466 H 1 <0> 0.1157 41 O3 -0.9502 -3.9874 1.6496 O.co2 1 <0> -0.7674 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 41 1 21 12 13 am 22 12 33 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 34 1 27 15 35 1 28 16 21 1 29 16 17 2 30 17 18 1 31 17 36 1 32 18 19 1 33 18 20 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 22 23 ar 38 22 37 1 39 23 24 ar 40 23 38 1 41 24 25 ar 42 24 39 1 43 25 40 1 @MOLECULE ZINC33943508 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 -0.3691 0.9159 1.1232 H 1 <0> 0.1091 2 C1 -0.4427 1.9319 0.7645 C.2 1 <0> -0.1991 3 C2 0.6369 2.7794 0.8711 C.2 1 <0> -0.0497 4 C3 1.8308 2.3240 1.4446 C.2 1 <0> -0.0884 5 C4 2.8673 3.2025 1.6653 C.2 1 <0> -0.1299 6 C5 2.6377 4.5868 1.6126 C.2 1 <0> 0.4419 7 O1 1.3944 5.0521 1.4821 O.co2 1 <0> -0.6907 8 O2 3.6629 5.4364 1.6930 O.co2 1 <0> -0.7057 9 C6 1.9806 0.8722 1.8201 C.3 1 <0> -0.1170 10 C7 -1.6358 2.3860 0.1852 C.2 1 <0> -0.0565 11 C8 -2.7044 1.5440 0.0745 C.2 1 <0> -0.1538 12 C9 -3.9869 2.0322 -0.5483 C.3 1 <0> -0.1072 13 C10 -2.6085 0.2215 0.5414 C.2 1 <0> -0.0775 14 C11 -3.6725 -0.6169 0.4312 C.2 1 <0> -0.1520 15 C12 -3.5430 -1.9790 0.8018 C.2 1 <0> -0.0784 16 C13 -2.6554 -2.7190 0.1586 C.2 1 <0> -0.1226 17 C14 -2.4217 -4.1742 0.4429 C.3 1 <0> -0.0783 18 C15 -3.0095 -4.5454 1.8059 C.3 1 <0> -0.1220 19 C16 -4.4521 -4.0293 1.8715 C.3 1 <0> -0.1087 20 C17 -4.4168 -2.4986 1.9061 C.3 1 <0> -0.0197 21 C18 -5.8365 -1.9570 1.7271 C.3 1 <0> -0.1389 22 C19 -3.8641 -2.0297 3.2535 C.3 1 <0> -0.1375 23 C20 -1.8324 -2.0643 -0.9209 C.3 1 <0> -0.1199 24 H2 -1.7094 3.4020 -0.1735 H 1 <0> 0.1133 25 H3 0.5633 3.7954 0.5124 H 1 <0> 0.1700 26 H4 3.8572 2.8270 1.8790 H 1 <0> 0.1138 27 H5 2.3887 0.3185 0.9746 H 1 <0> 0.0639 28 H6 2.6556 0.7849 2.6715 H 1 <0> 0.0625 29 H7 1.0058 0.4632 2.0859 H 1 <0> 0.0664 30 H8 -3.9625 1.8479 -1.6223 H 1 <0> 0.0593 31 H9 -4.8302 1.5005 -0.1075 H 1 <0> 0.0590 32 H10 -4.0957 3.1012 -0.3654 H 1 <0> 0.0595 33 H11 -1.6894 -0.1284 0.9877 H 1 <0> 0.1119 34 H12 -4.6167 -0.2453 0.0612 H 1 <0> 0.1150 35 H13 -2.8983 -4.7748 -0.3319 H 1 <0> 0.0689 36 H14 -1.3503 -4.3745 0.4447 H 1 <0> 0.0687 37 H15 -3.0025 -5.6289 1.9248 H 1 <0> 0.0614 38 H16 -2.4191 -4.0837 2.5973 H 1 <0> 0.0669 39 H17 -5.0018 -4.3664 0.9927 H 1 <0> 0.0625 40 H18 -4.9342 -4.4040 2.7744 H 1 <0> 0.0620 41 H19 -6.2571 -2.3404 0.7975 H 1 <0> 0.0527 42 H20 -6.4557 -2.2768 2.5652 H 1 <0> 0.0525 43 H21 -5.8080 -0.8680 1.6911 H 1 <0> 0.0595 44 H22 -3.8509 -0.9401 3.2814 H 1 <0> 0.0583 45 H23 -4.4974 -2.4060 4.0569 H 1 <0> 0.0531 46 H24 -2.8503 -2.4087 3.3822 H 1 <0> 0.0556 47 H25 -0.9242 -1.6492 -0.4839 H 1 <0> 0.0643 48 H26 -1.5671 -2.8052 -1.6751 H 1 <0> 0.0516 49 H27 -2.4108 -1.2651 -1.3843 H 1 <0> 0.0702 @BOND 1 1 2 1 2 2 3 2 3 2 10 1 4 3 4 1 5 3 25 1 6 4 5 2 7 4 9 1 8 5 6 1 9 5 26 1 10 6 7 2 11 6 8 1 12 9 27 1 13 9 28 1 14 9 29 1 15 10 11 2 16 10 24 1 17 11 12 1 18 11 13 1 19 12 30 1 20 12 31 1 21 12 32 1 22 13 14 2 23 13 33 1 24 14 15 1 25 14 34 1 26 15 20 1 27 15 16 2 28 16 17 1 29 16 23 1 30 17 18 1 31 17 35 1 32 17 36 1 33 18 19 1 34 18 37 1 35 18 38 1 36 19 20 1 37 19 39 1 38 19 40 1 39 20 21 1 40 20 22 1 41 21 41 1 42 21 42 1 43 21 43 1 44 22 44 1 45 22 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 23 49 1 @MOLECULE ZINC04507571 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.1759 1.1040 1.2599 C.3 1 <0> 0.0871 2 C2 -0.7222 1.5809 1.2711 C.3 1 <0> 0.0911 3 H1 -0.2161 1.1844 2.1513 H 1 <0> 0.1119 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0885 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0875 6 C4 1.4239 1.6173 -0.0029 C.3 1 <0> 0.0824 7 H3 1.9180 1.3137 -0.9258 H 1 <0> 0.0742 8 C5 1.3916 3.1463 0.0843 C.3 1 <0> 0.0665 9 H4 0.8917 3.5508 -0.7957 H 1 <0> 0.0951 10 C6 0.6279 3.5618 1.3444 C.3 1 <0> 0.1045 11 H5 0.5648 4.6490 1.3893 H 1 <0> 0.1213 12 O1 -0.6894 3.0091 1.3054 O.3 1 <0> -0.3455 13 S1 1.4994 2.9450 2.8109 S.3 1 <0> -0.2064 14 O2 2.7276 3.6492 0.1480 O.3 1 <0> -0.5493 15 O3 2.1373 1.0896 1.1172 O.3 1 <0> -0.5294 16 O4 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5466 17 O5 -2.8054 1.4659 2.4907 O.3 1 <0> -0.5694 18 H6 -2.7053 1.5717 0.4297 H 1 <0> 0.0639 19 H7 -2.2020 0.0206 1.1432 H 1 <0> 0.0641 20 H8 0.7434 3.3671 3.8402 H 1 <0> 0.0642 21 H9 2.7828 4.6130 0.2049 H 1 <0> 0.3888 22 H10 3.0562 1.3854 1.1731 H 1 <0> 0.3906 23 H11 -0.3088 1.2854 -1.9854 H 1 <0> 0.3822 24 H12 -3.7314 1.1943 2.5535 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC02030622 32 33 0 0 0 SMALL USER_CHARGES (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid @ATOM 1 C1 0.7615 -2.5502 -1.4639 C.3 1 <0> -0.1494 2 C2 1.1738 -2.1962 -0.0337 C.3 1 <0> 0.0556 3 C3 1.3068 -0.7007 0.0897 C.ar 1 <0> -0.0494 4 C4 0.1488 0.0569 0.1953 C.ar 1 <0> -0.1649 5 C5 0.2203 1.4342 0.2999 C.ar 1 <0> 0.1161 6 C6 1.4623 2.0626 0.2998 C.ar 1 <0> 0.0900 7 C7 2.6140 1.3032 0.1972 C.ar 1 <0> -0.0988 8 C8 2.5367 -0.0780 0.0939 C.ar 1 <0> -0.1207 9 C9 3.8203 -0.8621 -0.0064 C.3 1 <0> -0.0948 10 C10 3.5322 -2.2707 -0.5262 C.3 1 <0> -0.0065 11 O1 1.5432 3.4165 0.3997 O.3 1 <0> -0.4836 12 O2 -0.9182 2.1717 0.3967 O.3 1 <0> -0.3030 13 C11 -2.1564 1.4584 0.3842 C.3 1 <0> 0.0201 14 C12 0.1154 -2.6819 0.9228 C.2 1 <0> 0.4620 15 O3 -1.0168 -2.8504 0.5362 O.co2 1 <0> -0.5749 16 H1 1.5202 -2.1924 -2.1599 H 1 <0> 0.0693 17 H2 0.6643 -3.6319 -1.5569 H 1 <0> 0.0797 18 H3 -0.1939 -2.0785 -1.6939 H 1 <0> 0.1042 19 H4 -0.8142 -0.4320 0.1955 H 1 <0> 0.1507 20 H5 3.5788 1.7884 0.1975 H 1 <0> 0.1433 21 H6 4.5009 -0.3559 -0.6909 H 1 <0> 0.1157 22 H7 4.2824 -0.9274 0.9787 H 1 <0> 0.0997 23 H8 3.2261 -2.2200 -1.5711 H 1 <0> 0.1285 24 H9 4.4274 -2.8856 -0.4333 H 1 <0> 0.1334 25 H10 1.6005 3.7411 1.3088 H 1 <0> 0.3922 26 H11 -2.9830 2.1639 0.4677 H 1 <0> 0.1067 27 H12 -2.2460 0.9025 -0.5491 H 1 <0> 0.0597 28 H13 -2.1845 0.7646 1.2245 H 1 <0> 0.0631 29 N1 2.4475 -2.8569 0.2830 N.4 1 <0> -0.4914 30 H14 2.3717 -3.8596 0.0754 H 1 <0> 0.4303 31 H15 2.6589 -2.7287 1.2796 H 1 <0> 0.4398 32 O4 0.4306 -2.9274 2.2043 O.co2 1 <0> -0.7229 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 14 1 7 2 29 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 19 1 12 5 6 ar 13 5 12 1 14 6 7 ar 15 6 11 1 16 7 8 ar 17 7 20 1 18 8 9 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 29 1 25 11 25 1 26 12 13 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 15 2 31 14 32 1 32 29 30 1 33 29 31 1 @MOLECULE ZINC05359087 37 36 0 0 0 SMALL USER_CHARGES [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethyl-ammonium @ATOM 1 C1 2.2623 3.6911 0.5314 C.3 1 <0> -0.1483 2 C2 3.2237 3.3573 -0.6111 C.3 1 <0> -0.0900 3 C3 4.6465 3.7549 -0.2129 C.3 1 <0> -0.1398 4 C4 3.1756 1.8775 -0.8919 C.2 1 <0> 0.4587 5 O1 4.1766 1.2094 -0.7846 O.2 1 <0> -0.5029 6 O2 2.0208 1.3016 -1.2612 O.3 1 <0> -0.3259 7 C5 2.0315 -0.1387 -1.4449 C.3 1 <0> 0.0932 8 H1 2.6958 -0.5937 -0.7102 H 1 <0> 0.0901 9 C6 2.5270 -0.4694 -2.8542 C.3 1 <0> -0.1866 10 C7 1.6433 0.2085 -3.8693 C.2 1 <0> 0.4592 11 O3 0.7781 0.9693 -3.5050 O.co2 1 <0> -0.6294 12 C8 0.6151 -0.6869 -1.2605 C.3 1 <0> -0.0085 13 N1 0.2058 -0.5246 0.1409 N.4 1 <0> -0.2703 14 C9 0.1298 0.9059 0.4663 C.3 1 <0> -0.0484 15 C10 1.1899 -1.1745 1.0169 C.3 1 <0> -0.0542 16 C11 -1.1116 -1.1430 0.3411 C.3 1 <0> -0.0419 17 H2 2.5562 3.1418 1.4258 H 1 <0> 0.0581 18 H3 2.2970 4.7614 0.7345 H 1 <0> 0.0786 19 H4 1.2487 3.4078 0.2477 H 1 <0> 0.0673 20 H5 2.9298 3.9066 -1.5055 H 1 <0> 0.1167 21 H6 5.3314 3.5171 -1.0268 H 1 <0> 0.0672 22 H7 4.6812 4.8252 -0.0098 H 1 <0> 0.0728 23 H8 4.9404 3.2056 0.6815 H 1 <0> 0.0631 24 H9 3.5516 -0.1166 -2.9712 H 1 <0> 0.0912 25 H10 2.4944 -1.5482 -3.0069 H 1 <0> 0.0901 26 H11 0.5977 -1.7445 -1.5240 H 1 <0> 0.1380 27 H12 -0.0729 -0.1404 -1.9056 H 1 <0> 0.1684 28 H13 1.1354 1.3255 0.4967 H 1 <0> 0.1222 29 H14 -0.4560 1.4210 -0.2949 H 1 <0> 0.1304 30 H15 -0.3463 1.0325 1.4387 H 1 <0> 0.1117 31 H16 0.8862 -1.0540 2.0568 H 1 <0> 0.1203 32 H17 1.2462 -2.2359 0.7754 H 1 <0> 0.1217 33 H18 2.1674 -0.7157 0.8684 H 1 <0> 0.1170 34 H19 -1.8418 -0.6608 -0.3089 H 1 <0> 0.1231 35 H20 -1.0553 -2.2044 0.0996 H 1 <0> 0.1183 36 H21 -1.4153 -1.0225 1.3810 H 1 <0> 0.1179 37 O4 1.8172 -0.0328 -5.1782 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 9 1 16 7 12 1 17 9 10 1 18 9 24 1 19 9 25 1 20 10 11 2 21 10 37 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 15 1 27 13 16 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE ZINC05828187 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3113 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4321 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0598 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1509 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0510 6 H2 0.5755 3.6038 1.2477 H 1 <0> 0.1245 7 C4 2.7605 3.5109 1.3733 C.3 1 <0> 0.0916 8 H3 2.7885 4.4683 0.8529 H 1 <0> 0.1038 9 C5 2.8574 3.7050 2.9080 C.3 1 <0> 0.0151 10 H4 2.6066 4.7302 3.1803 H 1 <0> 0.1106 11 C6 1.8283 2.7398 3.4646 C.2 1 <0> 0.4590 12 O2 1.5382 2.6184 4.6313 O.2 1 <0> -0.4332 13 O3 1.2853 2.0402 2.4470 O.3 1 <0> -0.3355 14 O4 4.1662 3.3701 3.3739 O.3 1 <0> -0.5274 15 O5 3.7870 2.6383 0.8968 O.3 1 <0> -0.5093 16 O6 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5107 17 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.1047 18 H6 4.2824 3.4736 4.3283 H 1 <0> 0.3957 19 H7 4.6774 3.0111 0.9527 H 1 <0> 0.3863 20 H8 2.4062 0.4657 0.7467 H 1 <0> 0.3840 @BOND 1 1 2 2 2 1 3 1 3 1 17 1 4 3 4 1 5 3 5 1 6 3 16 1 7 5 6 1 8 5 13 1 9 5 7 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 18 1 19 15 19 1 20 16 20 1 @MOLECULE ZINC04654969 65 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6453 3.0200 -2.1184 C.3 1 <0> -0.1543 2 C2 0.9747 1.5406 -1.9090 C.3 1 <0> -0.1259 3 C3 1.2342 0.8791 -3.2640 C.3 1 <0> -0.1214 4 C4 1.5635 -0.6003 -3.0546 C.3 1 <0> -0.1145 5 C5 1.8231 -1.2617 -4.4095 C.3 1 <0> -0.1025 6 C6 2.1475 -2.7189 -4.2033 C.2 1 <0> -0.1581 7 C7 1.4879 -3.6368 -4.8654 C.2 1 <0> -0.1535 8 C8 0.5222 -3.2356 -5.9506 C.3 1 <0> -0.0836 9 C9 0.8663 -3.9645 -7.2239 C.2 1 <0> -0.1510 10 C10 -0.0571 -4.6399 -7.8620 C.2 1 <0> -0.1522 11 C11 -1.4947 -4.5556 -7.4178 C.3 1 <0> -0.0839 12 C12 -2.3604 -4.1684 -8.5889 C.2 1 <0> -0.1512 13 C13 -3.4010 -4.8991 -8.9041 C.2 1 <0> -0.1518 14 C14 -3.8363 -6.0212 -7.9973 C.3 1 <0> -0.0844 15 C15 -5.2963 -5.8582 -7.6615 C.2 1 <0> -0.1497 16 C16 -6.1304 -6.8470 -7.8682 C.2 1 <0> -0.1584 17 C17 -5.6088 -8.1980 -8.2850 C.3 1 <0> -0.1014 18 C18 -6.1669 -9.2713 -7.3483 C.3 1 <0> -0.1031 19 C19 -5.6374 -10.6430 -7.7715 C.3 1 <0> -0.1141 20 C20 -6.1871 -11.7002 -6.8489 C.2 1 <0> 0.4571 21 O1 -6.9265 -11.3885 -5.9455 O.2 1 <0> -0.5110 22 O2 -5.8553 -12.9881 -7.0307 O.3 1 <0> -0.3285 23 C21 -6.4129 -13.9366 -6.1189 C.3 1 <0> 0.0878 24 C22 -6.5853 -15.2827 -6.8253 C.3 1 <0> 0.0835 25 O3 -5.3019 -15.8045 -7.1758 O.3 1 <0> -0.5357 26 C23 -5.4752 -14.1053 -4.9217 C.3 1 <0> 0.0625 27 O4 -4.2428 -14.6810 -5.3594 O.3 1 <0> -0.5356 28 H1 1.4846 3.5132 -2.6087 H 1 <0> 0.0534 29 H2 -0.2437 3.1095 -2.7426 H 1 <0> 0.0534 30 H3 0.4604 3.4912 -1.1531 H 1 <0> 0.0535 31 H4 1.8637 1.4511 -1.2847 H 1 <0> 0.0606 32 H5 0.1353 1.0474 -1.4187 H 1 <0> 0.0605 33 H6 0.3451 0.9686 -3.8882 H 1 <0> 0.0610 34 H7 2.0735 1.3723 -3.7542 H 1 <0> 0.0613 35 H8 2.4526 -0.6897 -2.4303 H 1 <0> 0.0616 36 H9 0.7242 -1.0935 -2.5643 H 1 <0> 0.0619 37 H10 0.9340 -1.1722 -5.0338 H 1 <0> 0.0756 38 H11 2.6624 -0.7685 -4.8998 H 1 <0> 0.0688 39 H12 2.9237 -3.0063 -3.5096 H 1 <0> 0.1088 40 H13 1.6361 -4.6812 -4.6336 H 1 <0> 0.1086 41 H14 -0.4926 -3.4932 -5.6473 H 1 <0> 0.0828 42 H15 0.5897 -2.1606 -6.1177 H 1 <0> 0.0840 43 H16 1.8742 -3.9300 -7.6103 H 1 <0> 0.1097 44 H17 0.2118 -5.2572 -8.7064 H 1 <0> 0.1101 45 H18 -1.8140 -5.5248 -7.0346 H 1 <0> 0.0834 46 H19 -1.5889 -3.8055 -6.6326 H 1 <0> 0.0833 47 H20 -2.1230 -3.2885 -9.1684 H 1 <0> 0.1099 48 H21 -3.9470 -4.6972 -9.8138 H 1 <0> 0.1101 49 H22 -3.6838 -6.9756 -8.5013 H 1 <0> 0.0841 50 H23 -3.2476 -5.9965 -7.0803 H 1 <0> 0.0834 51 H24 -5.6550 -4.9261 -7.2504 H 1 <0> 0.1098 52 H25 -7.1917 -6.6940 -7.7398 H 1 <0> 0.1109 53 H26 -5.9227 -8.4090 -9.3073 H 1 <0> 0.0734 54 H27 -4.5201 -8.1995 -8.2316 H 1 <0> 0.0790 55 H28 -5.8530 -9.0603 -6.3260 H 1 <0> 0.0730 56 H29 -7.2556 -9.2698 -7.4017 H 1 <0> 0.0731 57 H30 -5.9513 -10.8540 -8.7938 H 1 <0> 0.1072 58 H31 -4.5487 -10.6445 -7.7181 H 1 <0> 0.1074 59 H32 -7.3834 -13.5809 -5.7729 H 1 <0> 0.1075 60 H33 -7.0916 -15.9807 -6.1586 H 1 <0> 0.0635 61 H34 -7.1806 -15.1457 -7.7280 H 1 <0> 0.0524 62 H35 -5.3348 -16.6585 -7.6283 H 1 <0> 0.3714 63 H36 -5.2818 -13.1316 -4.4716 H 1 <0> 0.0474 64 H37 -5.9408 -14.7601 -4.1850 H 1 <0> 0.0587 65 H38 -3.5987 -14.8170 -4.6510 H 1 <0> 0.3703 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 2 18 6 39 1 19 7 8 1 20 7 40 1 21 8 9 1 22 8 41 1 23 8 42 1 24 9 10 2 25 9 43 1 26 10 11 1 27 10 44 1 28 11 12 1 29 11 45 1 30 11 46 1 31 12 13 2 32 12 47 1 33 13 14 1 34 13 48 1 35 14 15 1 36 14 49 1 37 14 50 1 38 15 16 2 39 15 51 1 40 16 17 1 41 16 52 1 42 17 18 1 43 17 53 1 44 17 54 1 45 18 19 1 46 18 55 1 47 18 56 1 48 19 20 1 49 19 57 1 50 19 58 1 51 20 21 2 52 20 22 1 53 22 23 1 54 23 24 1 55 23 26 1 56 23 59 1 57 24 25 1 58 24 60 1 59 24 61 1 60 25 62 1 61 26 27 1 62 26 63 1 63 26 64 1 64 27 65 1 @MOLECULE ZINC05339702 13 12 0 0 0 SMALL USER_CHARGES pent-2-enedioic acid @ATOM 1 C1 -1.3045 1.9122 0.0423 C.3 1 <0> -0.1128 2 C2 -2.4535 0.9372 0.0259 C.2 1 <0> -0.0860 3 C3 -3.3370 0.9332 1.0211 C.2 1 <0> -0.2393 4 C4 -3.2659 1.9590 2.0709 C.2 1 <0> 0.4795 5 O1 -2.4671 2.8701 1.9772 O.co2 1 <0> -0.6278 6 C5 -0.3871 1.6271 -1.1188 C.2 1 <0> 0.4583 7 O2 -0.6403 0.7247 -1.8813 O.co2 1 <0> -0.6567 8 H1 -0.7522 1.8072 0.9761 H 1 <0> 0.0798 9 H2 -1.6894 2.9287 -0.0398 H 1 <0> 0.0889 10 H3 -2.5598 0.2417 -0.7934 H 1 <0> 0.1094 11 H4 -4.1063 0.1761 1.0571 H 1 <0> 0.0918 12 O3 -4.0867 1.8894 3.1380 O.co2 1 <0> -0.7951 13 O4 0.7084 2.3791 -1.3090 O.co2 1 <0> -0.7899 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 12 1 11 6 7 2 12 6 13 1 @MOLECULE ZINC14880924 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1214 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1211 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1206 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> -0.1210 7 C7 2.2636 -4.5842 3.7038 C.3 1 <0> -0.1150 8 C8 2.2843 -6.1141 3.6954 C.3 1 <0> -0.0922 9 C9 3.0132 -6.6133 4.9163 C.2 1 <0> -0.1592 10 C10 2.4278 -7.4576 5.7290 C.2 1 <0> -0.1592 11 C11 3.1566 -7.9569 6.9499 C.3 1 <0> -0.0919 12 C12 2.3133 -7.6800 8.1961 C.3 1 <0> -0.1156 13 C13 3.0533 -8.1868 9.4356 C.3 1 <0> -0.1203 14 C14 2.2100 -7.9099 10.6818 C.3 1 <0> -0.1208 15 C15 2.9500 -8.4167 11.9213 C.3 1 <0> -0.1201 16 C16 2.1066 -8.1399 13.1675 C.3 1 <0> -0.1067 17 C17 2.8466 -8.6467 14.4071 C.3 1 <0> -0.1430 18 C18 2.0160 -8.3740 15.6345 C.2 1 <0> 0.5134 19 O1 0.9382 -7.8280 15.5284 O.2 1 <0> -0.5434 20 N1 2.4707 -8.7368 16.8502 N.am 1 <0> -0.8594 21 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 22 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0534 23 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 24 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 25 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 26 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0606 27 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0606 28 H8 -0.2598 -2.4180 1.2409 H 1 <0> 0.0606 29 H9 1.2730 -2.3923 0.3363 H 1 <0> 0.0606 30 H10 2.5254 -2.1703 2.4649 H 1 <0> 0.0607 31 H11 0.9926 -2.1961 3.3695 H 1 <0> 0.0607 32 H12 0.5010 -4.4547 2.4720 H 1 <0> 0.0608 33 H13 2.0337 -4.4289 1.5675 H 1 <0> 0.0612 34 H14 3.2861 -4.2070 3.6960 H 1 <0> 0.0618 35 H15 1.7534 -4.2327 4.6006 H 1 <0> 0.0618 36 H16 1.2617 -6.4914 3.7031 H 1 <0> 0.0645 37 H17 2.7945 -6.4656 2.7986 H 1 <0> 0.0697 38 H18 4.0181 -6.2750 5.1212 H 1 <0> 0.1066 39 H19 1.4228 -7.7960 5.5240 H 1 <0> 0.1068 40 H20 3.3275 -9.0294 6.8578 H 1 <0> 0.0697 41 H21 4.1137 -7.4426 7.0372 H 1 <0> 0.0643 42 H22 2.1424 -6.6074 8.2882 H 1 <0> 0.0621 43 H23 1.3562 -8.1942 8.1087 H 1 <0> 0.0622 44 H24 3.2242 -9.2594 9.3435 H 1 <0> 0.0613 45 H25 4.0104 -7.6726 9.5230 H 1 <0> 0.0609 46 H26 2.0391 -6.8373 10.7739 H 1 <0> 0.0624 47 H27 1.2529 -8.4241 10.5944 H 1 <0> 0.0626 48 H28 3.1209 -9.4893 11.8292 H 1 <0> 0.0622 49 H29 3.9071 -7.9025 12.0087 H 1 <0> 0.0621 50 H30 1.9357 -7.0673 13.2596 H 1 <0> 0.0698 51 H31 1.1495 -8.6541 13.0802 H 1 <0> 0.0698 52 H32 3.0175 -9.7193 14.3149 H 1 <0> 0.0941 53 H33 3.8037 -8.1325 14.4944 H 1 <0> 0.0941 54 H34 3.3327 -9.1735 16.9351 H 1 <0> 0.4017 55 H35 1.9361 -8.5613 17.6403 H 1 <0> 0.4011 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 2 27 9 38 1 28 10 11 1 29 10 39 1 30 11 12 1 31 11 40 1 32 11 41 1 33 12 13 1 34 12 42 1 35 12 43 1 36 13 14 1 37 13 44 1 38 13 45 1 39 14 15 1 40 14 46 1 41 14 47 1 42 15 16 1 43 15 48 1 44 15 49 1 45 16 17 1 46 16 50 1 47 16 51 1 48 17 18 1 49 17 52 1 50 17 53 1 51 18 19 2 52 18 20 am 53 20 54 1 54 20 55 1 @MOLECULE ZINC06021105 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-butanoic acid @ATOM 1 C1 0.5460 3.6251 1.2656 C.3 1 <0> -0.1195 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1279 3 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0726 4 C3 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1199 5 H2 3.2039 3.1603 0.8785 H 1 <0> 0.0521 6 C4 3.3851 3.0172 -1.2634 C.3 1 <0> -0.1896 7 O1 2.7515 4.9759 0.0025 O.3 1 <0> -0.5766 8 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4710 9 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6366 10 H3 1.0538 3.2374 2.1487 H 1 <0> 0.0421 11 H4 0.5883 4.7143 1.2711 H 1 <0> 0.0487 12 H5 -0.4949 3.3019 1.2738 H 1 <0> 0.0572 13 H6 4.4260 3.3404 -1.2716 H 1 <0> 0.0389 14 H7 3.3428 1.9280 -1.2688 H 1 <0> 0.1025 15 H8 2.8772 3.4049 -2.1465 H 1 <0> 0.0460 16 H9 3.6495 5.3347 -0.0041 H 1 <0> 0.3641 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7650 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 7 1 11 6 13 1 12 6 14 1 13 6 15 1 14 7 16 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC12496764 51 51 0 0 0 SMALL USER_CHARGES (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol @ATOM 1 C1 5.6967 4.3140 5.9116 C.3 1 <0> -0.1240 2 C2 7.0709 4.9305 5.9620 C.2 1 <0> -0.1112 3 C3 7.2928 6.0179 5.2450 C.2 1 <0> -0.0937 4 C4 8.6158 6.7250 5.1915 C.3 1 <0> -0.0173 5 C5 9.4894 6.2940 6.3735 C.3 1 <0> -0.1105 6 C6 9.5056 4.7616 6.4294 C.3 1 <0> -0.1229 7 C7 8.1099 4.2746 6.8242 C.3 1 <0> -0.0815 8 C8 9.3227 6.3795 3.8793 C.3 1 <0> -0.1377 9 C9 8.3863 8.2362 5.2582 C.3 1 <0> -0.1414 10 C10 6.1890 6.5597 4.4547 C.2 1 <0> -0.1002 11 C11 5.5631 5.7788 3.5394 C.2 1 <0> -0.1177 12 C12 4.5527 6.3235 2.7215 C.2 1 <0> -0.0828 13 C13 3.9252 5.5407 1.8039 C.2 1 <0> -0.1287 14 C14 2.9148 6.0853 0.9860 C.2 1 <0> -0.1186 15 C15 2.2899 5.3048 0.0695 C.2 1 <0> -0.1144 16 C16 2.7430 3.9330 -0.1526 C.2 1 <0> -0.0884 17 C17 4.0171 3.6943 -0.4732 C.2 1 <0> -0.1513 18 C18 4.4718 2.2856 -0.7559 C.3 1 <0> 0.1027 19 O1 5.3011 2.2773 -1.9196 O.3 1 <0> -0.5702 20 C19 1.7721 2.7881 -0.0200 C.3 1 <0> -0.1198 21 C20 4.1678 7.7735 2.8640 C.3 1 <0> -0.1268 22 H1 5.6512 3.5940 5.0945 H 1 <0> 0.0646 23 H2 5.4911 3.8071 6.8544 H 1 <0> 0.0571 24 H3 4.9538 5.0950 5.7495 H 1 <0> 0.0692 25 H4 9.0773 6.6899 7.3017 H 1 <0> 0.0647 26 H5 10.5046 6.6662 6.2356 H 1 <0> 0.0659 27 H6 10.2325 4.4299 7.1708 H 1 <0> 0.0652 28 H7 9.7693 4.3623 5.4500 H 1 <0> 0.0670 29 H8 7.9224 4.5236 7.8687 H 1 <0> 0.0734 30 H9 8.0550 3.1935 6.6970 H 1 <0> 0.0713 31 H10 8.7053 6.6977 3.0392 H 1 <0> 0.0559 32 H11 10.2838 6.8921 3.8385 H 1 <0> 0.0566 33 H12 9.4827 5.3027 3.8253 H 1 <0> 0.0562 34 H13 7.9318 8.4928 6.2151 H 1 <0> 0.0553 35 H14 9.3407 8.7533 5.1589 H 1 <0> 0.0567 36 H15 7.7230 8.5391 4.4480 H 1 <0> 0.0573 37 H16 5.8719 7.5819 4.5997 H 1 <0> 0.1205 38 H17 5.8389 4.7396 3.4372 H 1 <0> 0.1142 39 H18 4.2010 4.5015 1.7017 H 1 <0> 0.1182 40 H19 2.6381 7.1242 1.0890 H 1 <0> 0.1215 41 H20 1.4576 5.6969 -0.4961 H 1 <0> 0.1248 42 H21 4.7218 4.5108 -0.5297 H 1 <0> 0.1190 43 H22 3.6024 1.6502 -0.9248 H 1 <0> 0.0560 44 H23 5.0374 1.9085 0.0961 H 1 <0> 0.0550 45 H24 5.6308 1.4010 -2.1614 H 1 <0> 0.3815 46 H25 2.1608 2.0632 0.6952 H 1 <0> 0.0679 47 H26 0.8114 3.1651 0.3305 H 1 <0> 0.0660 48 H27 1.6420 2.3078 -0.9898 H 1 <0> 0.0703 49 H28 3.3691 7.8668 3.5998 H 1 <0> 0.0700 50 H29 5.0335 8.3486 3.1927 H 1 <0> 0.0662 51 H30 3.8225 8.1540 1.9027 H 1 <0> 0.0686 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 1 43 18 43 1 44 18 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 21 51 1 @MOLECULE ZINC30726317 57 56 0 0 0 SMALL USER_CHARGES (9R,10R)-9,10-dihydroxyoctadecanoic acid @ATOM 1 C1 3.0574 -8.1300 4.9530 C.3 1 <0> -0.1550 2 C2 2.9225 -6.6072 5.0139 C.3 1 <0> -0.1267 3 C3 2.2936 -6.0985 3.7153 C.3 1 <0> -0.1216 4 C4 2.1587 -4.5757 3.7762 C.3 1 <0> -0.1215 5 C5 1.5297 -4.0670 2.4775 C.3 1 <0> -0.1202 6 C6 1.3948 -2.5442 2.5385 C.3 1 <0> -0.1203 7 C7 0.7659 -2.0356 1.2398 C.3 1 <0> -0.1172 8 C8 0.6310 -0.5127 1.3007 C.3 1 <0> -0.1065 9 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1257 10 H1 0.5365 -0.3910 -0.8782 H 1 <0> 0.0600 11 C10 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0851 12 H2 0.9996 1.9383 0.0634 H 1 <0> 0.0531 13 C11 -0.7587 2.0326 -1.2291 C.3 1 <0> -0.1563 14 C12 -0.6720 3.5591 -1.2862 C.3 1 <0> -0.1201 15 C13 -1.4120 4.0659 -2.5257 C.3 1 <0> -0.1182 16 C14 -1.3253 5.5924 -2.5828 C.3 1 <0> -0.1199 17 C15 -2.0653 6.0992 -3.8223 C.3 1 <0> -0.1202 18 C16 -1.9787 7.6257 -3.8794 C.3 1 <0> -0.0993 19 C17 -2.7187 8.1325 -5.1189 C.3 1 <0> -0.1587 20 C18 -2.6333 9.6361 -5.1751 C.2 1 <0> 0.4568 21 O1 -2.0414 10.2403 -4.3123 O.co2 1 <0> -0.6427 22 O2 -3.2149 10.3041 -6.1837 O.co2 1 <0> -0.7797 23 O3 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5870 24 O4 -1.3345 -0.4980 -0.1053 O.3 1 <0> -0.5878 25 H3 3.5096 -8.4957 5.8867 H 1 <0> 0.0529 26 H4 3.6972 -8.4077 4.1024 H 1 <0> 0.0534 27 H5 2.0624 -8.5814 4.8261 H 1 <0> 0.0535 28 H6 2.2827 -6.3295 5.8645 H 1 <0> 0.0606 29 H7 3.9175 -6.1557 5.1408 H 1 <0> 0.0603 30 H8 2.9334 -6.3762 2.8647 H 1 <0> 0.0604 31 H9 1.2986 -6.5499 3.5883 H 1 <0> 0.0608 32 H10 1.5189 -4.2980 4.6268 H 1 <0> 0.0609 33 H11 3.1537 -4.1242 3.9031 H 1 <0> 0.0603 34 H12 2.1695 -4.3447 1.6269 H 1 <0> 0.0598 35 H13 0.5347 -4.5185 2.3506 H 1 <0> 0.0610 36 H14 0.7549 -2.2666 3.3891 H 1 <0> 0.0612 37 H15 2.3898 -2.0927 2.6655 H 1 <0> 0.0590 38 H16 1.4058 -2.3133 0.3892 H 1 <0> 0.0558 39 H17 -0.2291 -2.4871 1.1128 H 1 <0> 0.0688 40 H18 -0.0089 -0.2350 2.1513 H 1 <0> 0.0787 41 H19 1.6260 -0.0612 1.4277 H 1 <0> 0.0702 42 H20 -0.2977 1.6051 -2.1317 H 1 <0> 0.0684 43 H21 -1.8141 1.7270 -1.1766 H 1 <0> 0.0742 44 H22 -1.1330 3.9865 -0.3836 H 1 <0> 0.0625 45 H23 0.3834 3.8647 -1.3387 H 1 <0> 0.0614 46 H24 -0.9510 3.6384 -3.4283 H 1 <0> 0.0597 47 H25 -2.4674 3.7603 -2.4732 H 1 <0> 0.0609 48 H26 -1.7863 6.0198 -1.6802 H 1 <0> 0.0607 49 H27 -0.2699 5.8980 -2.6353 H 1 <0> 0.0599 50 H28 -1.6042 5.6718 -4.7249 H 1 <0> 0.0556 51 H29 -3.1207 5.7935 -3.7698 H 1 <0> 0.0561 52 H30 -2.4398 8.0531 -2.9768 H 1 <0> 0.0589 53 H31 -0.9233 7.9314 -3.9319 H 1 <0> 0.0586 54 H32 -2.2576 7.7050 -6.0215 H 1 <0> 0.0613 55 H33 -3.7741 7.8269 -5.0664 H 1 <0> 0.0615 56 H34 -0.8010 3.0657 1.3671 H 1 <0> 0.4011 57 H35 -1.9493 -0.2358 -0.9790 H 1 <0> 0.3996 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 11 1 28 9 24 1 29 11 12 1 30 11 13 1 31 11 23 1 32 13 14 1 33 13 42 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 16 1 39 15 46 1 40 15 47 1 41 16 17 1 42 16 48 1 43 16 49 1 44 17 18 1 45 17 50 1 46 17 51 1 47 18 19 1 48 18 52 1 49 18 53 1 50 19 20 1 51 19 54 1 52 19 55 1 53 20 21 2 54 20 22 1 55 23 56 1 56 24 57 1 @MOLECULE ZINC12496767 51 51 0 0 0 SMALL USER_CHARGES (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol @ATOM 1 C1 2.9901 -1.1913 -1.9299 C.3 1 <0> -0.1229 2 C2 3.3770 -2.3682 -1.0718 C.2 1 <0> -0.1093 3 C3 2.6168 -2.6569 -0.0305 C.2 1 <0> -0.0956 4 C4 2.8932 -3.7901 0.9143 C.3 1 <0> -0.0172 5 C5 3.8672 -4.7828 0.2724 C.3 1 <0> -0.1105 6 C6 5.0701 -3.9996 -0.2674 C.3 1 <0> -0.1228 7 C7 4.6041 -3.1463 -1.4488 C.3 1 <0> -0.0819 8 C8 3.5014 -3.2375 2.2049 C.3 1 <0> -0.1380 9 C9 1.5828 -4.5088 1.2416 C.3 1 <0> -0.1407 10 C10 1.4432 -1.8220 0.2190 C.2 1 <0> -0.0954 11 C11 1.5870 -0.4846 0.3924 C.2 1 <0> -0.1259 12 C12 0.4613 0.3140 0.6780 C.2 1 <0> -0.0768 13 C13 0.6053 1.6547 0.8518 C.2 1 <0> -0.1281 14 C14 1.8804 2.2460 0.7465 C.2 1 <0> -0.1159 15 C15 2.0242 3.5835 0.9199 C.2 1 <0> -0.1151 16 C16 3.3465 4.1966 0.8107 C.2 1 <0> -0.0882 17 C17 3.4880 5.5135 0.9814 C.2 1 <0> -0.1497 18 C18 4.8513 6.1457 0.8688 C.3 1 <0> 0.1002 19 O1 4.7611 7.3355 0.0825 O.3 1 <0> -0.5707 20 C19 4.5501 3.3428 0.5053 C.3 1 <0> -0.1272 21 C20 -0.9021 -0.3182 0.7906 C.3 1 <0> -0.1234 22 H1 3.3944 -0.2768 -1.4960 H 1 <0> 0.0648 23 H2 3.3925 -1.3259 -2.9339 H 1 <0> 0.0576 24 H3 1.9036 -1.1201 -1.9804 H 1 <0> 0.0680 25 H4 3.3747 -5.3076 -0.5462 H 1 <0> 0.0649 26 H5 4.2040 -5.5025 1.0186 H 1 <0> 0.0660 27 H6 5.8407 -4.6952 -0.5997 H 1 <0> 0.0653 28 H7 5.4683 -3.3544 0.5157 H 1 <0> 0.0670 29 H8 4.3752 -3.7945 -2.2947 H 1 <0> 0.0738 30 H9 5.3981 -2.4547 -1.7305 H 1 <0> 0.0717 31 H10 2.8022 -2.5404 2.6667 H 1 <0> 0.0558 32 H11 3.7030 -4.0590 2.8924 H 1 <0> 0.0567 33 H12 4.4325 -2.7194 1.9750 H 1 <0> 0.0562 34 H13 1.0928 -4.8104 0.3158 H 1 <0> 0.0554 35 H14 1.7936 -5.3915 1.8454 H 1 <0> 0.0568 36 H15 0.9286 -3.8366 1.7968 H 1 <0> 0.0568 37 H16 0.4617 -2.2702 0.2652 H 1 <0> 0.1207 38 H17 2.5640 -0.0315 0.3117 H 1 <0> 0.1181 39 H18 -0.2579 2.2673 1.0663 H 1 <0> 0.1158 40 H19 2.7430 1.6341 0.5276 H 1 <0> 0.1189 41 H20 1.1616 4.1954 1.1388 H 1 <0> 0.1176 42 H21 2.6254 6.1254 1.2003 H 1 <0> 0.1186 43 H22 5.2196 6.3949 1.8639 H 1 <0> 0.0563 44 H23 5.5379 5.4462 0.3919 H 1 <0> 0.0576 45 H24 5.6037 7.7960 -0.0321 H 1 <0> 0.3817 46 H25 4.6892 3.2836 -0.5742 H 1 <0> 0.0716 47 H26 5.4352 3.7858 0.9619 H 1 <0> 0.0681 48 H27 4.3966 2.3413 0.9073 H 1 <0> 0.0677 49 H28 -1.3819 -0.3240 -0.1881 H 1 <0> 0.0711 50 H29 -0.7993 -1.3418 1.1509 H 1 <0> 0.0676 51 H30 -1.5111 0.2539 1.4905 H 1 <0> 0.0667 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 1 43 18 43 1 44 18 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 21 51 1 @MOLECULE ZINC13518235 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3531 0.0095 C.2 1 <0> 0.3050 2 N1 1.1899 1.8512 0.0006 N.2 1 <0> -0.4985 3 C2 2.0793 0.8150 -0.0134 C.2 1 <0> 0.2952 4 N2 3.3717 0.6757 -0.0265 N.2 1 <0> -0.4336 5 C3 3.9435 -0.5390 -0.0385 C.2 1 <0> 0.6076 6 O1 5.1581 -0.5955 -0.0500 O.2 1 <0> -0.5393 7 N3 3.2634 -1.6917 -0.0382 N.2 1 <0> -0.7060 8 C4 1.9385 -1.7180 -0.0257 C.2 1 <0> 0.4151 9 C5 1.2359 -0.4172 -0.0120 C.2 1 <0> 0.1593 10 N4 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4739 11 N5 1.2510 -2.8972 -0.0259 N.2 1 <0> -0.6860 12 H1 -0.9179 1.9474 0.0255 H 1 <0> 0.2251 13 H2 1.7324 -3.7393 -0.0353 H 1 <0> 0.3299 @BOND 1 1 10 1 2 1 2 2 3 1 12 1 4 2 3 1 5 3 9 1 6 3 4 2 7 4 5 1 8 5 6 2 9 5 7 1 10 7 8 2 11 8 9 1 12 8 11 1 13 9 10 2 14 11 13 1 @MOLECULE ZINC19014754 34 36 0 0 0 SMALL USER_CHARGES [(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 -2.9744 -2.0387 -2.3401 C.2 1 <0> 0.3767 2 N1 -2.5476 -2.7194 -3.4335 N.am 1 <0> -0.6595 3 H1 -3.0725 -3.6318 -3.7529 H 1 <0> 0.4482 4 C2 -1.4782 -2.2835 -4.1361 C.2 1 <0> 0.5787 5 O1 -1.0865 -2.8880 -5.1195 O.2 1 <0> -0.5198 6 C3 -0.8245 -1.1049 -3.6978 C.2 1 <0> -0.1016 7 C4 -1.3174 -0.4534 -2.5631 C.2 1 <0> 0.2435 8 N2 -2.3844 -0.9533 -1.9240 N.2 1 <0> -0.5093 9 N3 -0.5116 0.6351 -2.3703 N.pl3 1 <0> -0.4549 10 C5 0.4243 0.6326 -3.3610 C.2 1 <0> 0.2385 11 N4 0.2412 -0.3961 -4.1376 N.2 1 <0> -0.4309 12 C6 -0.6358 1.6259 -1.2983 C.3 1 <0> 0.2921 13 H2 -1.7061 1.8733 -1.2416 H 1 <0> 0.1457 14 C7 -0.0133 1.0855 0.0082 C.3 1 <0> 0.1097 15 H3 -0.0819 -0.0054 0.1318 H 1 <0> 0.0798 16 C8 1.4265 1.6461 -0.0021 C.3 1 <0> 0.0666 17 H4 2.2162 0.8894 0.1153 H 1 <0> 0.0789 18 C9 1.5036 2.4588 -1.3135 C.3 1 <0> 0.0213 19 H5 1.9280 1.9019 -2.1618 H 1 <0> 0.0909 20 O2 0.1342 2.8065 -1.6132 O.3 1 <0> -0.3098 21 C10 2.3414 3.7225 -1.1086 C.3 1 <0> 0.1354 22 O3 2.4974 4.3984 -2.3579 O.3 1 <0> -0.7527 23 P1 3.3252 5.7703 -2.5153 P.3 1 <0> 2.1313 24 O4 2.7896 6.7802 -1.5754 O.2 1 <0> -1.1625 25 O5 4.8780 5.5008 -2.1861 O.3 1 <0> -1.1994 26 O6 3.1829 6.3128 -4.0244 O.3 1 <0> -1.1768 27 O7 1.6421 2.4931 1.1285 O.3 1 <0> -0.5863 28 O8 -0.7309 1.5693 1.1454 O.3 1 <0> -0.5699 29 H6 -3.8311 -2.4085 -1.7963 H 1 <0> 0.2128 30 H7 1.2028 1.3713 -3.4819 H 1 <0> 0.2341 31 H8 1.8343 4.3866 -0.3932 H 1 <0> 0.0579 32 H9 3.3308 3.4467 -0.7149 H 1 <0> 0.0498 33 H10 2.6191 2.9769 1.2749 H 1 <0> 0.4243 34 H11 -0.4169 1.2781 2.1586 H 1 <0> 0.4169 @BOND 1 1 8 2 2 1 2 1 3 1 29 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 30 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 28 1 22 16 17 1 23 16 18 1 24 16 27 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 31 1 30 21 32 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 27 33 1 36 28 34 1 @MOLECULE ZINC01648222 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1172 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0735 3 C3 0.0057 -0.6887 -1.1992 C.ar 1 <0> -0.1180 4 C4 0.0245 -2.0707 -1.2077 C.ar 1 <0> -0.1030 5 C5 0.0391 -2.7693 -0.0149 C.ar 1 <0> -0.1184 6 C6 0.0355 -2.0849 1.1873 C.ar 1 <0> -0.0309 7 C7 0.0229 -0.7012 1.1950 C.ar 1 <0> -0.1140 8 Cl1 0.0539 -2.9615 2.6856 Cl 1 <0> -0.0695 9 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0750 10 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0709 11 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0698 12 H4 -0.0064 -0.1433 -2.1314 H 1 <0> 0.1292 13 H5 0.0273 -2.6049 -2.1463 H 1 <0> 0.1331 14 H6 0.0530 -3.8492 -0.0216 H 1 <0> 0.1333 15 H7 0.0245 -0.1663 2.1332 H 1 <0> 0.1331 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 8 1 15 7 15 1 @MOLECULE ZINC08585026 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3184 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2105 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5125 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7142 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5524 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6587 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4242 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5564 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5347 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3058 11 H2 4.1725 1.8815 -0.9191 H 1 <0> 0.1177 12 C6 4.4256 1.7847 1.2427 C.3 1 <0> 0.0395 13 H3 5.1768 1.0273 1.0189 H 1 <0> 0.0912 14 C7 5.1009 3.1224 1.6191 C.3 1 <0> 0.0448 15 H4 6.1860 3.0264 1.5813 H 1 <0> 0.0876 16 C8 4.6068 4.1094 0.5383 C.3 1 <0> 0.0871 17 H5 5.3305 4.1760 -0.2741 H 1 <0> 0.1034 18 O3 3.3663 3.5441 0.0587 O.3 1 <0> -0.3388 19 C9 4.3650 5.4911 1.1493 C.3 1 <0> 0.1491 20 O4 4.0217 6.4158 0.1152 O.3 1 <0> -0.7662 21 P1 3.6993 7.9676 0.3981 P.3 1 <0> 2.2811 22 O5 2.5728 8.0761 1.4499 O.2 1 <0> -1.1144 23 O6 4.9693 8.6688 0.9295 O.3 1 <0> -1.1295 24 O7 3.2274 8.6755 -0.9687 O.3 1 <0> -1.0907 25 P2 2.4932 10.0666 -1.3121 P.3 1 <0> 2.2107 26 O8 1.3735 10.3418 -0.2516 O.2 1 <0> -1.1916 27 O9 3.5404 11.2315 -1.2803 O.3 1 <0> -1.2039 28 O10 1.8515 9.9801 -2.7387 O.3 1 <0> -1.2034 29 O11 4.6819 3.5469 2.9177 O.3 1 <0> -0.5215 30 O12 3.5668 1.3406 2.2951 O.3 1 <0> -0.5342 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1740 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1943 33 H8 3.5489 5.4321 1.8695 H 1 <0> 0.0693 34 H9 5.2705 5.8292 1.6531 H 1 <0> 0.0668 35 H10 4.9153 2.9321 3.6267 H 1 <0> 0.3672 36 H11 4.0310 1.1154 3.1129 H 1 <0> 0.3760 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 29 35 1 37 30 36 1 @MOLECULE ZINC08585028 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3141 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2011 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5243 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6940 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5155 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6598 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4274 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5558 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5343 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3083 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1323 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> 0.0304 13 H3 4.2882 0.7817 1.5734 H 1 <0> 0.0982 14 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0521 15 H4 6.5730 1.5192 1.3614 H 1 <0> 0.0901 16 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0934 17 H5 6.2158 0.6434 -0.7666 H 1 <0> 0.1104 18 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3305 19 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1355 20 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7640 21 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2829 22 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1166 23 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1306 24 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0912 25 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.2117 26 O8 6.9832 4.0011 -7.2391 O.2 1 <0> -1.1925 27 O9 8.9037 2.3185 -7.3992 O.3 1 <0> -1.2041 28 O10 6.5089 1.5789 -7.9121 O.3 1 <0> -1.2040 29 O11 6.1543 3.5028 0.8880 O.3 1 <0> -0.5270 30 O12 4.0251 2.7071 2.3282 O.3 1 <0> -0.5464 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1710 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1815 33 H8 6.1480 3.5966 -1.5403 H 1 <0> 0.0628 34 H9 7.6330 2.6953 -1.1521 H 1 <0> 0.0612 35 H10 6.1088 3.8548 1.7875 H 1 <0> 0.3730 36 H11 4.5006 2.5565 3.1566 H 1 <0> 0.3818 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 29 35 1 37 30 36 1 @MOLECULE ZINC01850974 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1396 1.4758 0.0026 C.3 1 <0> -0.1180 2 C2 0.1022 -0.0537 0.0146 C.3 1 <0> -0.0644 3 C3 0.8826 -0.7636 -1.1336 C.3 1 <0> -0.1167 4 C4 1.1181 -2.2009 -0.6156 C.3 1 <0> -0.1318 5 C5 0.4578 -2.2240 0.7968 C.3 1 <0> -0.0929 6 H1 0.7928 -3.0161 1.4665 H 1 <0> 0.0967 7 C6 0.7334 -0.7531 1.2700 C.3 1 <0> -0.1178 8 C7 -1.0745 -2.1746 0.5123 C.3 1 <0> -0.0974 9 C8 -1.3164 -0.7009 0.0070 C.3 1 <0> 0.1136 10 H2 -1.7179 -0.7242 -1.0061 H 1 <0> 0.0547 11 O1 -2.1956 0.0157 0.8762 O.3 1 <0> -0.5551 12 C9 -1.8642 -2.4168 1.8002 C.3 1 <0> -0.1380 13 C10 -1.4534 -3.2087 -0.5497 C.3 1 <0> -0.1424 14 H3 1.1755 1.8141 0.0281 H 1 <0> 0.0560 15 H4 -0.3406 1.8439 -0.9040 H 1 <0> 0.0552 16 H5 -0.3893 1.8591 0.8752 H 1 <0> 0.0657 17 H6 0.2848 -0.7813 -2.0449 H 1 <0> 0.0636 18 H7 1.8344 -0.2633 -1.3121 H 1 <0> 0.0694 19 H8 0.6361 -2.9252 -1.2722 H 1 <0> 0.0742 20 H9 2.1856 -2.4072 -0.5394 H 1 <0> 0.0635 21 H10 1.7996 -0.5457 1.3604 H 1 <0> 0.0687 22 H11 0.1954 -0.5109 2.1865 H 1 <0> 0.0735 23 H12 -3.0929 -0.3431 0.9109 H 1 <0> 0.3743 24 H13 -1.6137 -1.6471 2.5302 H 1 <0> 0.0653 25 H14 -2.9319 -2.3790 1.5842 H 1 <0> 0.0512 26 H15 -1.6095 -3.3968 2.2036 H 1 <0> 0.0544 27 H16 -1.0618 -4.1846 -0.2625 H 1 <0> 0.0598 28 H17 -2.5389 -3.2630 -0.6330 H 1 <0> 0.0531 29 H18 -1.0295 -2.9154 -1.5100 H 1 <0> 0.0616 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 1 6 2 9 1 7 2 3 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 7 1 16 5 8 1 17 7 21 1 18 7 22 1 19 8 9 1 20 8 12 1 21 8 13 1 22 9 10 1 23 9 11 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 @MOLECULE ZINC08585030 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3123 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1981 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5287 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6945 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5153 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6611 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4247 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5548 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5317 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3104 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1166 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> 0.0332 13 H3 3.7751 1.6965 2.1205 H 1 <0> 0.0887 14 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0500 15 H4 6.3116 2.8605 0.9593 H 1 <0> 0.0917 16 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0868 17 H5 5.2100 4.4516 -0.2711 H 1 <0> 0.1041 18 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3381 19 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1458 20 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7656 21 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2812 22 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.1152 23 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1293 24 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0907 25 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.2105 26 O8 0.5775 9.8940 1.3627 O.2 1 <0> -1.1917 27 O9 2.4779 11.2495 0.3157 O.3 1 <0> -1.2039 28 O10 0.7755 10.0650 -1.1822 O.3 1 <0> -1.2032 29 O11 5.4391 3.4472 2.7516 O.3 1 <0> -0.5326 30 O12 5.2144 0.6224 1.0663 O.3 1 <0> -0.5243 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1762 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1972 33 H8 3.5619 5.0287 2.2345 H 1 <0> 0.0618 34 H9 5.1840 5.6939 1.9269 H 1 <0> 0.0718 35 H10 5.8440 2.7789 3.3212 H 1 <0> 0.3729 36 H11 5.7472 0.3800 1.8360 H 1 <0> 0.3730 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 29 35 1 37 30 36 1 @MOLECULE ZINC01708207 28 27 0 0 0 SMALL USER_CHARGES 2-amino-4-(2-amino-2-carboxy-ethyl)sulfanyl-butanoic acid @ATOM 1 C1 -4.7704 4.5215 3.3470 C.3 1 <0> -0.1118 2 C2 -3.4542 3.7567 3.1929 C.3 1 <0> -0.0925 3 S1 -3.2287 3.2851 1.4558 S.3 1 <0> -0.2599 4 C3 -1.6456 2.3996 1.4435 C.3 1 <0> -0.1034 5 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0052 6 H1 -1.2654 2.8077 -0.6373 H 1 <0> 0.1479 7 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4598 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6053 9 C6 -4.9606 4.9193 4.8121 C.3 1 <0> -0.0115 10 H2 -4.8979 4.0310 5.4407 H 1 <0> 0.1420 11 C7 -6.3117 5.5637 4.9863 C.2 1 <0> 0.4537 12 O2 -6.4050 6.7673 5.0366 O.co2 1 <0> -0.6111 13 H3 -4.7443 5.4181 2.7275 H 1 <0> 0.0965 14 H4 -5.5986 3.8865 3.0324 H 1 <0> 0.1227 15 H5 -3.4803 2.8602 3.8123 H 1 <0> 0.1014 16 H6 -2.6260 4.3917 3.5075 H 1 <0> 0.0835 17 H7 -1.7097 1.5316 2.0997 H 1 <0> 0.1053 18 H8 -0.8554 3.0631 1.7949 H 1 <0> 0.1284 19 H9 -2.2422 0.7792 -1.4158 H 1 <0> 0.4376 20 H10 -2.4739 0.2325 0.1376 H 1 <0> 0.4363 21 H11 -2.9988 5.4407 5.1552 H 1 <0> 0.4180 22 H12 -3.9478 6.7027 4.6329 H 1 <0> 0.4366 23 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6940 24 N1 -2.4144 1.0609 -0.4522 N.4 1 <0> -0.6263 25 H13 -3.3051 1.5697 -0.4059 H 1 <0> 0.4261 26 O4 -7.4115 4.8006 5.0855 O.co2 1 <0> -0.6975 27 N2 -3.9177 5.8747 5.2255 N.4 1 <0> -0.6281 28 H14 -4.0827 6.1538 6.1997 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 24 1 15 7 8 2 16 7 23 1 17 9 10 1 18 9 11 1 19 9 27 1 20 11 12 2 21 11 26 1 22 19 24 1 23 20 24 1 24 21 27 1 25 22 27 1 26 24 25 1 27 27 28 1 @MOLECULE ZINC08585032 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0788 -0.5023 -0.6168 C.2 1 <0> -0.3103 2 C2 2.2495 0.1705 -0.6244 C.2 1 <0> 0.1930 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5243 4 C3 1.2603 1.9279 0.5965 C.2 1 <0> 0.7143 5 O1 1.3571 3.0141 1.1343 O.2 1 <0> -0.5534 6 N2 0.0812 1.2792 0.6188 N.am 1 <0> -0.6595 7 H1 -0.6826 1.6806 1.0620 H 1 <0> 0.4234 8 C4 -0.0425 0.0738 0.0275 C.2 1 <0> 0.5569 9 O2 -1.1090 -0.5139 0.0472 O.2 1 <0> -0.5339 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3002 11 H2 3.4209 3.1806 -0.2039 H 1 <0> 0.1431 12 C6 4.3213 1.9395 1.3304 C.3 1 <0> 0.0421 13 H3 4.5353 2.9080 1.7823 H 1 <0> 0.0940 14 C7 5.6366 1.2090 0.9659 C.3 1 <0> 0.0477 15 H4 5.8677 0.4354 1.6981 H 1 <0> 0.0919 16 C8 5.2903 0.5833 -0.4092 C.3 1 <0> 0.0702 17 H5 4.7320 -0.3438 -0.2794 H 1 <0> 0.1006 18 O3 4.4657 1.5909 -1.0413 O.3 1 <0> -0.3192 19 C9 6.5614 0.3354 -1.2238 C.3 1 <0> 0.1457 20 O4 6.2261 -0.3463 -2.4342 O.3 1 <0> -0.7661 21 P1 7.3222 -0.7690 -3.5351 P.3 1 <0> 2.2804 22 O5 8.1282 0.4773 -3.9642 O.2 1 <0> -1.1139 23 O6 8.2806 -1.8193 -2.9307 O.3 1 <0> -1.1282 24 O7 6.5795 -1.3958 -4.8187 O.3 1 <0> -1.0900 25 P2 7.0358 -1.7159 -6.3291 P.3 1 <0> 2.2103 26 O8 7.9461 -0.5552 -6.8568 O.2 1 <0> -1.1918 27 O9 7.8365 -3.0622 -6.3586 O.3 1 <0> -1.2035 28 O10 5.7687 -1.8420 -7.2418 O.3 1 <0> -1.2029 29 O11 6.7184 2.1352 0.8476 O.3 1 <0> -0.5289 30 O12 3.5306 1.1408 2.2131 O.3 1 <0> -0.5450 31 H6 0.9978 -1.4649 -1.0996 H 1 <0> 0.1740 32 H7 3.1157 -0.2534 -1.1107 H 1 <0> 0.1883 33 H8 7.0319 1.2892 -1.4624 H 1 <0> 0.0726 34 H9 7.2522 -0.2752 -0.6424 H 1 <0> 0.0662 35 H10 6.9134 2.6183 1.6622 H 1 <0> 0.3737 36 H11 3.9349 0.9940 3.0791 H 1 <0> 0.3823 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 29 35 1 37 30 36 1 @MOLECULE ZINC13517187 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3045 0.0092 C.2 1 <0> 0.2809 2 N1 1.2464 1.7761 -0.0003 N.pl3 1 <0> -0.5168 3 H1 1.5140 2.7085 0.0024 H 1 <0> 0.4398 4 C2 2.0863 0.6806 -0.0142 C.2 1 <0> -0.1540 5 C3 1.2645 -0.4394 -0.0124 C.2 1 <0> 0.3193 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5005 7 N3 1.8472 -1.6964 -0.0251 N.am 1 <0> -0.6100 8 H2 1.2884 -2.4892 -0.0240 H 1 <0> 0.4409 9 C4 3.1879 -1.8190 -0.0394 C.2 1 <0> 0.7163 10 O1 3.6812 -2.9304 -0.0508 O.2 1 <0> -0.5314 11 N4 3.9949 -0.7440 -0.0418 N.am 1 <0> -0.6498 12 H3 4.9567 -0.8688 -0.0525 H 1 <0> 0.4421 13 C5 3.4870 0.5060 -0.0285 C.2 1 <0> 0.5973 14 O2 4.2283 1.4723 -0.0308 O.2 1 <0> -0.5105 15 H4 -0.9071 1.9140 0.0251 H 1 <0> 0.2366 @BOND 1 1 6 2 2 1 2 1 3 1 15 1 4 2 3 1 5 2 4 1 6 4 13 1 7 4 5 2 8 5 6 1 9 5 7 1 10 7 8 1 11 7 9 am 12 9 10 2 13 9 11 am 14 11 12 1 15 11 13 am 16 13 14 2 @MOLECULE ZINC12496781 63 67 0 0 0 SMALL USER_CHARGES (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 7.0341 -3.1020 3.2436 C.3 1 <0> -0.1340 2 C2 6.8854 -2.4633 4.6260 C.3 1 <0> -0.0543 3 C3 5.4642 -2.6327 5.1258 C.3 1 <0> -0.1024 4 C4 4.5230 -2.0232 4.0695 C.3 1 <0> -0.1142 5 C5 4.8677 -0.5623 3.8199 C.3 1 <0> -0.0361 6 H1 4.7127 -0.0160 4.7503 H 1 <0> 0.0730 7 C6 3.9720 0.0383 2.7754 C.ar 1 <0> -0.1087 8 C7 2.6517 -0.3870 2.7178 C.ar 1 <0> -0.0812 9 C8 1.7817 0.1459 1.7906 C.ar 1 <0> -0.1870 10 C9 2.2345 1.1069 0.8978 C.ar 1 <0> 0.1323 11 C10 3.5519 1.5269 0.9518 C.ar 1 <0> -0.1543 12 C11 4.4262 0.9934 1.8897 C.ar 1 <0> -0.0430 13 C12 5.8479 1.4899 1.8800 C.3 1 <0> -0.0775 14 C13 6.5840 1.0940 3.1594 C.3 1 <0> -0.1129 15 C14 6.3372 -0.3936 3.4112 C.3 1 <0> -0.0729 16 H2 6.5329 -0.9583 2.4997 H 1 <0> 0.0833 17 C15 7.1789 -0.9216 4.5518 C.3 1 <0> -0.0827 18 H3 6.8932 -0.4287 5.4811 H 1 <0> 0.0757 19 C16 8.6924 -0.8648 4.3741 C.3 1 <0> -0.1103 20 C17 9.2385 -2.1173 5.1041 C.3 1 <0> -0.1554 21 C18 7.9930 -2.9415 5.5700 C.3 1 <0> 0.1081 22 H4 7.7566 -2.6858 6.6029 H 1 <0> 0.0584 23 O1 8.2034 -4.3481 5.4313 O.3 1 <0> -0.5569 24 O2 1.3863 1.6373 -0.0220 O.3 1 <0> -0.3195 25 C19 0.0411 1.1551 -0.0182 C.3 1 <0> 0.2077 26 H5 0.0457 0.0651 -0.0253 H 1 <0> 0.1091 27 C20 -0.6896 1.6706 -1.2608 C.3 1 <0> 0.0642 28 H6 -1.7032 1.2702 -1.2796 H 1 <0> 0.0945 29 C21 -0.7447 3.2007 -1.2131 C.3 1 <0> 0.1241 30 H7 0.2679 3.6030 -1.2445 H 1 <0> 0.0770 31 C22 -1.4289 3.6360 0.0864 C.3 1 <0> 0.1122 32 H8 -2.4578 3.2761 0.0956 H 1 <0> 0.0614 33 C23 -0.6694 3.0445 1.2768 C.3 1 <0> 0.0181 34 H9 0.3473 3.4372 1.2907 H 1 <0> 0.0774 35 O3 -0.6289 1.6213 1.1547 O.3 1 <0> -0.3463 36 C24 -1.3706 3.4194 2.5570 C.2 1 <0> 0.4757 37 O4 -1.8717 2.5617 3.2449 O.co2 1 <0> -0.6060 38 O5 -1.4210 5.0621 0.1758 O.3 1 <0> -0.5550 39 O6 -1.4891 3.6874 -2.3316 O.3 1 <0> -0.5490 40 O7 0.0116 1.2542 -2.4342 O.3 1 <0> -0.5501 41 H10 6.2815 -2.6909 2.5707 H 1 <0> 0.0637 42 H11 8.0281 -2.8895 2.8502 H 1 <0> 0.0516 43 H12 6.8984 -4.1804 3.3251 H 1 <0> 0.0592 44 H13 5.3415 -2.1115 6.0752 H 1 <0> 0.0625 45 H14 5.2407 -3.6920 5.2530 H 1 <0> 0.0667 46 H15 3.4940 -2.0940 4.4220 H 1 <0> 0.0666 47 H16 4.6214 -2.5796 3.1374 H 1 <0> 0.0687 48 H17 2.3015 -1.1394 3.4089 H 1 <0> 0.1238 49 H18 0.7546 -0.1860 1.7563 H 1 <0> 0.1331 50 H19 3.9033 2.2767 0.2585 H 1 <0> 0.1252 51 H20 6.3687 1.0640 1.0224 H 1 <0> 0.0743 52 H21 5.8459 2.5764 1.7923 H 1 <0> 0.0749 53 H22 7.6522 1.2745 3.0399 H 1 <0> 0.0678 54 H23 6.2039 1.6776 3.9979 H 1 <0> 0.0658 55 H24 8.9500 -0.9024 3.3157 H 1 <0> 0.0676 56 H25 9.0920 0.0424 4.8274 H 1 <0> 0.0651 57 H26 9.8190 -2.7292 4.4137 H 1 <0> 0.0691 58 H27 9.8580 -1.8173 5.9492 H 1 <0> 0.0650 59 H28 8.8950 -4.7011 6.0076 H 1 <0> 0.3734 60 H29 -1.8350 5.4082 0.9782 H 1 <0> 0.3995 61 H30 -1.1119 3.4481 -3.1892 H 1 <0> 0.3774 62 H31 0.0886 0.2947 -2.5267 H 1 <0> 0.3818 63 O8 -1.4384 4.7061 2.9331 O.co2 1 <0> -0.7451 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 48 1 21 9 10 ar 22 9 49 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 50 1 27 12 13 1 28 13 14 1 29 13 51 1 30 13 52 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 55 1 40 19 56 1 41 20 21 1 42 20 57 1 43 20 58 1 44 21 22 1 45 21 23 1 46 23 59 1 47 24 25 1 48 25 26 1 49 25 35 1 50 25 27 1 51 27 28 1 52 27 29 1 53 27 40 1 54 29 30 1 55 29 31 1 56 29 39 1 57 31 32 1 58 31 33 1 59 31 38 1 60 33 34 1 61 33 35 1 62 33 36 1 63 36 37 2 64 36 63 1 65 38 60 1 66 39 61 1 67 40 62 1 @MOLECULE ZINC13525280 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1535 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1260 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1209 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1124 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1663 6 C6 1.5232 -4.0544 2.4644 C.2 1 <0> 0.3825 7 O1 0.9975 -4.6633 1.5561 O.2 1 <0> -0.4621 8 C7 2.1769 -4.7829 3.5512 C.2 1 <0> -0.2337 9 C8 2.1950 -6.1173 3.5439 C.2 1 <0> -0.0499 10 C9 2.8684 -6.8680 4.6637 C.3 1 <0> -0.0600 11 H1 3.2758 -6.1733 5.3983 H 1 <0> 0.1066 12 C10 1.8754 -7.8502 5.3353 C.3 1 <0> 0.1134 13 H2 1.2152 -8.3011 4.5944 H 1 <0> 0.0766 14 C11 2.8229 -8.9117 5.9473 C.3 1 <0> -0.2173 15 C12 3.9313 -9.0662 4.9210 C.2 1 <0> 0.3751 16 O2 4.6445 -10.0301 4.7776 O.2 1 <0> -0.4237 17 C13 3.9791 -7.7849 4.1107 C.3 1 <0> -0.1407 18 H3 3.7931 -8.0026 3.0590 H 1 <0> 0.1104 19 C14 5.3428 -7.1102 4.2722 C.3 1 <0> -0.1036 20 C15 6.4197 -7.9716 3.6094 C.3 1 <0> -0.1289 21 C16 7.7834 -7.2970 3.7709 C.3 1 <0> -0.1165 22 C17 8.8602 -8.1583 3.1081 C.3 1 <0> -0.1205 23 C18 10.2239 -7.4837 3.2696 C.3 1 <0> -0.0927 24 C19 11.3007 -8.3451 2.6068 C.3 1 <0> -0.1840 25 C20 12.6439 -7.6806 2.7659 C.2 1 <0> 0.4874 26 O3 12.7318 -6.6167 3.3548 O.co2 1 <0> -0.7003 27 O4 13.6428 -8.2069 2.3056 O.co2 1 <0> -0.7099 28 O5 1.1188 -7.1915 6.3530 O.3 1 <0> -0.5539 29 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0540 30 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0528 31 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0529 32 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0606 33 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0617 34 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0632 35 H10 0.2319 -0.1594 2.1383 H 1 <0> 0.0618 36 H11 -0.2598 -2.4180 1.2409 H 1 <0> 0.0662 37 H12 1.2730 -2.3923 0.3363 H 1 <0> 0.0676 38 H13 2.5254 -2.1703 2.4649 H 1 <0> 0.0995 39 H14 0.9926 -2.1961 3.3695 H 1 <0> 0.0979 40 H15 2.6449 -4.2409 4.3597 H 1 <0> 0.1330 41 H16 1.7270 -6.6593 2.7354 H 1 <0> 0.1270 42 H17 3.2285 -8.5586 6.8954 H 1 <0> 0.1164 43 H18 2.2975 -9.8567 6.0853 H 1 <0> 0.0972 44 H19 5.3208 -6.1284 3.7992 H 1 <0> 0.0767 45 H20 5.5692 -6.9977 5.3325 H 1 <0> 0.0680 46 H21 6.4417 -8.9534 4.0824 H 1 <0> 0.0741 47 H22 6.1933 -8.0841 2.5491 H 1 <0> 0.0613 48 H23 7.7613 -6.3152 3.2979 H 1 <0> 0.0598 49 H24 8.0098 -7.1844 4.8312 H 1 <0> 0.0593 50 H25 8.8822 -9.1401 3.5811 H 1 <0> 0.0547 51 H26 8.6338 -8.2709 2.0478 H 1 <0> 0.0541 52 H27 10.2019 -6.5019 2.7966 H 1 <0> 0.0569 53 H28 10.4503 -7.3712 4.3299 H 1 <0> 0.0568 54 H29 11.3228 -9.3269 3.0798 H 1 <0> 0.0541 55 H30 11.0743 -8.4576 1.5465 H 1 <0> 0.0540 56 H31 0.4829 -7.7642 6.8033 H 1 <0> 0.3833 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 1 40 20 46 1 41 20 47 1 42 21 22 1 43 21 48 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 @MOLECULE ZINC01708208 28 27 0 0 0 SMALL USER_CHARGES 2-amino-4-(2-amino-2-carboxy-ethyl)sulfanyl-butanoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1110 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0954 3 S1 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.2538 4 C3 0.0725 1.0239 -2.8490 C.3 1 <0> -0.1000 5 C4 -0.5668 1.4614 -4.1683 C.3 1 <0> 0.0033 6 H1 -1.6140 1.1595 -4.1824 H 1 <0> 0.1495 7 C5 0.1589 0.8114 -5.3180 C.2 1 <0> 0.4573 8 O1 0.9834 1.4358 -5.9426 O.co2 1 <0> -0.6083 9 C6 0.0111 1.0724 2.5063 C.3 1 <0> -0.0121 10 H2 0.1037 -0.0125 2.4560 H 1 <0> 0.1431 11 C7 -0.7607 1.4538 3.7432 C.2 1 <0> 0.4537 12 O2 -0.4228 2.4141 4.3940 O.co2 1 <0> -0.6132 13 H3 -0.7436 2.6691 1.2728 H 1 <0> 0.0939 14 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.1247 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1043 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0786 17 H7 1.0933 1.4025 -2.7967 H 1 <0> 0.1017 18 H8 0.0855 -0.0647 -2.7949 H 1 <0> 0.1306 19 H9 -1.0095 3.3817 -3.5724 H 1 <0> 0.4242 20 H10 0.4852 3.2273 -4.2851 H 1 <0> 0.4344 21 H11 1.9092 1.3831 1.7721 H 1 <0> 0.4170 22 H12 1.2906 2.6822 2.6059 H 1 <0> 0.4352 23 O3 -0.1107 -0.4614 -5.6482 O.co2 1 <0> -0.6910 24 N1 -0.4871 2.9252 -4.3183 N.4 1 <0> -0.6255 25 H13 -0.8908 3.1942 -5.2232 H 1 <0> 0.4411 26 O4 -1.8237 0.7269 4.1217 O.co2 1 <0> -0.6951 27 N2 1.3578 1.6661 2.5804 N.4 1 <0> -0.6276 28 H14 1.8240 1.3397 3.4350 H 1 <0> 0.4404 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 24 1 15 7 8 2 16 7 23 1 17 9 10 1 18 9 11 1 19 9 27 1 20 11 12 2 21 11 26 1 22 19 24 1 23 20 24 1 24 21 27 1 25 22 27 1 26 24 25 1 27 27 28 1 @MOLECULE ZINC04073983 66 69 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 1.6448 4.9778 8.8491 C.3 1 <0> -0.1512 2 C2 0.8634 6.2135 8.3983 C.3 1 <0> -0.0868 3 H1 1.5500 6.9376 7.9596 H 1 <0> 0.0705 4 C3 0.1621 6.8415 9.6044 C.3 1 <0> -0.0938 5 C4 1.2104 7.3627 10.5895 C.3 1 <0> -0.1569 6 C5 0.5197 7.9813 11.7775 C.2 1 <0> 0.4567 7 O1 -0.6872 8.0030 11.8308 O.co2 1 <0> -0.6428 8 C6 -0.1806 5.8049 7.3571 C.3 1 <0> -0.0701 9 H2 -0.8349 5.0320 7.7603 H 1 <0> 0.0672 10 C7 -1.0116 7.0364 6.9183 C.3 1 <0> -0.1217 11 C8 -0.8428 7.1528 5.3788 C.3 1 <0> -0.1137 12 C9 -0.4836 5.7218 4.9643 C.3 1 <0> -0.0831 13 H3 -1.3638 5.0790 4.9749 H 1 <0> 0.0706 14 C10 0.5047 5.3081 6.0883 C.3 1 <0> -0.0550 15 C11 0.7183 3.8113 5.9755 C.3 1 <0> -0.1059 16 C12 1.4070 3.5475 4.6260 C.3 1 <0> -0.1176 17 C13 0.5807 4.0886 3.4641 C.3 1 <0> -0.0652 18 H4 -0.3584 3.5378 3.4117 H 1 <0> 0.0626 19 C14 0.2724 5.5818 3.6567 C.3 1 <0> -0.0751 20 H5 1.2031 6.1477 3.6961 H 1 <0> 0.0841 21 C15 -0.6002 6.0667 2.4980 C.3 1 <0> -0.1128 22 C16 0.1532 5.8745 1.1801 C.3 1 <0> -0.1169 23 C17 0.4763 4.3916 0.9871 C.3 1 <0> -0.0676 24 H6 -0.4504 3.8187 0.9550 H 1 <0> 0.0757 25 C18 1.3401 3.8992 2.1501 C.3 1 <0> -0.0437 26 C19 1.6614 2.4160 1.9548 C.3 1 <0> -0.1051 27 C20 2.4221 2.2285 0.6406 C.3 1 <0> -0.1540 28 C21 1.5595 2.7210 -0.5230 C.3 1 <0> 0.1059 29 H7 2.1017 2.5877 -1.4591 H 1 <0> 0.0485 30 C22 1.2368 4.2037 -0.3273 C.3 1 <0> -0.1095 31 O2 0.3440 1.9707 -0.5657 O.3 1 <0> -0.5625 32 C23 2.6421 4.7015 2.1935 C.3 1 <0> -0.1519 33 C24 1.8370 6.0365 5.9000 C.3 1 <0> -0.1517 34 H8 2.1990 4.5700 8.0037 H 1 <0> 0.0541 35 H9 2.3415 5.2569 9.6396 H 1 <0> 0.0558 36 H10 0.9507 4.2262 9.2251 H 1 <0> 0.0492 37 H11 -0.4651 7.6680 9.2703 H 1 <0> 0.0612 38 H12 -0.4571 6.0912 10.0960 H 1 <0> 0.0559 39 H13 1.8376 6.5362 10.9236 H 1 <0> 0.0626 40 H14 1.8296 8.1131 10.0979 H 1 <0> 0.0586 41 H15 -0.6338 7.9354 7.4052 H 1 <0> 0.0698 42 H16 -2.0620 6.8887 7.1694 H 1 <0> 0.0598 43 H17 -0.0346 7.8407 5.1303 H 1 <0> 0.0639 44 H18 -1.7742 7.4683 4.9086 H 1 <0> 0.0578 45 H19 -0.2417 3.2962 6.0088 H 1 <0> 0.0580 46 H20 1.3537 3.4639 6.7902 H 1 <0> 0.0665 47 H21 1.5413 2.4734 4.4982 H 1 <0> 0.0560 48 H22 2.3842 4.0305 4.6240 H 1 <0> 0.0676 49 H23 -1.5260 5.4919 2.4747 H 1 <0> 0.0580 50 H24 -0.8311 7.1232 2.6341 H 1 <0> 0.0607 51 H25 -0.4668 6.2215 0.3536 H 1 <0> 0.0562 52 H26 1.0798 6.4479 1.2047 H 1 <0> 0.0621 53 H27 0.7339 1.8444 1.9225 H 1 <0> 0.0656 54 H28 2.2761 2.0651 2.7837 H 1 <0> 0.0633 55 H29 2.6515 1.1721 0.5011 H 1 <0> 0.0595 56 H30 3.3495 2.8004 0.6728 H 1 <0> 0.0730 57 H31 2.1639 4.7761 -0.2955 H 1 <0> 0.0759 58 H32 0.6218 4.5541 -1.1561 H 1 <0> 0.0646 59 H33 0.4727 1.0202 -0.6882 H 1 <0> 0.3732 60 H34 3.1830 4.5672 1.2568 H 1 <0> 0.0537 61 H35 2.4133 5.7581 2.3327 H 1 <0> 0.0611 62 H36 3.2575 4.3508 3.0220 H 1 <0> 0.0556 63 H37 2.2752 5.7509 4.9437 H 1 <0> 0.0582 64 H38 1.6677 7.1132 5.9150 H 1 <0> 0.0550 65 H39 2.5171 5.7644 6.7071 H 1 <0> 0.0616 66 O3 1.2452 8.5080 12.7764 O.co2 1 <0> -0.7814 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 45 1 32 15 46 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 17 25 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 1 45 22 51 1 46 22 52 1 47 23 24 1 48 23 30 1 49 23 25 1 50 25 26 1 51 25 32 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 30 1 60 28 31 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @MOLECULE ZINC12496790 75 77 0 0 0 SMALL USER_CHARGES (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol @ATOM 1 C1 -1.1428 -1.1179 -0.8793 C.3 1 <0> -0.1521 2 C2 -1.3106 -0.4689 0.4961 C.3 1 <0> -0.0549 3 H1 -2.2100 0.1468 0.5000 H 1 <0> 0.0788 4 C3 -0.1107 0.3925 0.7948 C.2 1 <0> -0.1399 5 C4 -0.2628 1.6760 1.0085 C.2 1 <0> -0.1506 6 C5 0.9371 2.5375 1.3072 C.3 1 <0> -0.0449 7 H2 1.8365 1.9218 1.3032 H 1 <0> 0.0771 8 C6 0.7693 3.1864 2.6825 C.3 1 <0> -0.1431 9 C7 1.0605 3.6275 0.2406 C.3 1 <0> 0.1338 10 C8 1.1030 2.9819 -1.1459 C.3 1 <0> -0.1773 11 C9 -0.1441 4.5666 0.3292 C.3 1 <0> -0.1819 12 O1 2.2613 4.3715 0.4566 O.3 1 <0> -0.5613 13 C10 -1.4341 -1.5589 1.5626 C.3 1 <0> -0.0663 14 H3 -0.5458 -2.1906 1.5621 H 1 <0> 0.0724 15 C11 -1.6418 -0.9226 2.9618 C.3 1 <0> -0.1168 16 C12 -2.9710 -1.5093 3.5156 C.3 1 <0> -0.1165 17 C13 -3.1008 -2.8300 2.7535 C.3 1 <0> -0.0586 18 H4 -2.4122 -3.5750 3.1521 H 1 <0> 0.0842 19 C14 -2.6804 -2.3961 1.3206 C.3 1 <0> -0.0516 20 C15 -2.5687 -3.6425 0.4778 C.3 1 <0> -0.1081 21 C16 -3.9783 -4.2350 0.3128 C.3 1 <0> -0.1182 22 C17 -4.6131 -4.5710 1.6609 C.3 1 <0> -0.0910 23 C18 -4.4820 -3.4002 2.6245 C.2 1 <0> -0.0824 24 C19 -5.5206 -2.9164 3.3056 C.2 1 <0> -0.1492 25 C20 -6.8477 -3.5137 3.1395 C.2 1 <0> -0.1095 26 C21 -7.8988 -3.0240 3.8288 C.2 1 <0> -0.0821 27 C22 -9.2876 -3.6139 3.6850 C.3 1 <0> -0.1118 28 C23 -10.2845 -2.4641 3.5082 C.3 1 <0> 0.1119 29 H5 -10.0520 -1.9206 2.5924 H 1 <0> 0.0670 30 C24 -10.1941 -1.5119 4.7013 C.3 1 <0> -0.1050 31 C25 -8.8274 -0.8195 4.7105 C.3 1 <0> 0.1474 32 H6 -8.7479 -0.1757 5.5864 H 1 <0> 0.0690 33 C26 -7.7508 -1.8904 4.7653 C.2 1 <0> -0.1260 34 C27 -6.7236 -1.8125 5.6112 C.2 1 <0> -0.1646 35 O2 -8.6755 -0.0383 3.5236 O.3 1 <0> -0.5544 36 O3 -11.6092 -2.9930 3.4218 O.3 1 <0> -0.5687 37 C28 -3.7751 -1.5106 0.7219 C.3 1 <0> -0.1526 38 H7 -0.2434 -1.7336 -0.8833 H 1 <0> 0.0547 39 H8 -2.0107 -1.7410 -1.0953 H 1 <0> 0.0675 40 H9 -1.0549 -0.3413 -1.6391 H 1 <0> 0.0524 41 H10 0.8745 -0.0482 0.8327 H 1 <0> 0.1060 42 H11 -1.2475 2.1176 0.9662 H 1 <0> 0.1085 43 H12 -0.1301 3.8022 2.6865 H 1 <0> 0.0570 44 H13 0.6814 2.4099 3.4424 H 1 <0> 0.0537 45 H14 1.6372 3.8095 2.8986 H 1 <0> 0.0629 46 H15 0.1871 2.4144 -1.3106 H 1 <0> 0.0689 47 H16 1.1910 3.7584 -1.9057 H 1 <0> 0.0553 48 H17 1.9612 2.3129 -1.2090 H 1 <0> 0.0613 49 H18 -0.1744 5.0265 1.3170 H 1 <0> 0.0678 50 H19 -0.0562 5.3431 -0.4306 H 1 <0> 0.0557 51 H20 -1.0600 3.9991 0.1645 H 1 <0> 0.0665 52 H21 2.4050 5.0811 -0.1843 H 1 <0> 0.3759 53 H22 -0.8135 -1.1861 3.6196 H 1 <0> 0.0622 54 H23 -1.7183 0.1611 2.8726 H 1 <0> 0.0676 55 H24 -2.8971 -1.6880 4.5883 H 1 <0> 0.0630 56 H25 -3.8084 -0.8491 3.2897 H 1 <0> 0.0699 57 H26 -1.9215 -4.3616 0.9799 H 1 <0> 0.0615 58 H27 -2.1557 -3.3926 -0.4995 H 1 <0> 0.0705 59 H28 -3.9138 -5.1436 -0.2858 H 1 <0> 0.0619 60 H29 -4.6079 -3.5121 -0.2059 H 1 <0> 0.0681 61 H30 -4.1146 -5.4426 2.0851 H 1 <0> 0.0705 62 H31 -5.6689 -4.7984 1.5138 H 1 <0> 0.0708 63 H32 -5.3837 -2.0839 3.9799 H 1 <0> 0.1264 64 H33 -6.9846 -4.3461 2.4652 H 1 <0> 0.1193 65 H34 -9.3209 -4.2662 2.8124 H 1 <0> 0.0724 66 H35 -9.5387 -4.1841 4.5794 H 1 <0> 0.0823 67 H36 -10.9803 -0.7607 4.6257 H 1 <0> 0.0814 68 H37 -10.3196 -2.0760 5.6254 H 1 <0> 0.0837 69 H38 -5.9739 -2.5898 5.6233 H 1 <0> 0.1117 70 H39 -6.6411 -0.9721 6.2845 H 1 <0> 0.1053 71 H40 -7.8304 0.4279 3.4651 H 1 <0> 0.3791 72 H41 -11.7420 -3.6026 2.6830 H 1 <0> 0.3793 73 H42 -3.4901 -1.2127 -0.2871 H 1 <0> 0.0597 74 H43 -4.7123 -2.0660 0.6856 H 1 <0> 0.0631 75 H44 -3.9029 -0.6224 1.3406 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 41 1 10 5 6 1 11 5 42 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 43 1 16 8 44 1 17 8 45 1 18 9 10 1 19 9 11 1 20 9 12 1 21 10 46 1 22 10 47 1 23 10 48 1 24 11 49 1 25 11 50 1 26 11 51 1 27 12 52 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 53 1 33 15 54 1 34 16 17 1 35 16 55 1 36 16 56 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 37 1 42 20 21 1 43 20 57 1 44 20 58 1 45 21 22 1 46 21 59 1 47 21 60 1 48 22 23 1 49 22 61 1 50 22 62 1 51 23 24 2 52 24 25 1 53 24 63 1 54 25 26 2 55 25 64 1 56 26 33 1 57 26 27 1 58 27 28 1 59 27 65 1 60 27 66 1 61 28 29 1 62 28 30 1 63 28 36 1 64 30 31 1 65 30 67 1 66 30 68 1 67 31 32 1 68 31 33 1 69 31 35 1 70 33 34 2 71 34 69 1 72 34 70 1 73 35 71 1 74 36 72 1 75 37 73 1 76 37 74 1 77 37 75 1 @MOLECULE ZINC13532090 40 41 0 0 0 SMALL USER_CHARGES (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)propanoic acid @ATOM 1 C1 -0.8204 5.1053 -2.5481 C.ar 1 <0> -0.0910 2 C2 -0.5206 4.8960 -3.8802 C.ar 1 <0> -0.1457 3 C3 -1.5437 4.7387 -4.8039 C.ar 1 <0> 0.0881 4 C4 -2.8657 4.7865 -4.3859 C.ar 1 <0> -0.1445 5 C5 -3.1602 4.9905 -3.0517 C.ar 1 <0> -0.1003 6 C6 -2.1386 5.1470 -2.1332 C.ar 1 <0> -0.0790 7 C7 -2.4627 5.3694 -0.6784 C.3 1 <0> -0.0640 8 C8 -2.5538 4.0194 0.0360 C.3 1 <0> 0.0546 9 H1 -3.2754 3.3844 -0.4779 H 1 <0> 0.0852 10 C9 -2.9977 4.2337 1.4601 C.2 1 <0> 0.4574 11 O1 -2.2521 3.9652 2.3722 O.co2 1 <0> -0.6216 12 O2 -1.2719 3.3881 0.0265 O.3 1 <0> -0.3259 13 C10 -1.2536 2.0389 0.0191 C.2 1 <0> 0.4965 14 O3 -2.2987 1.4164 0.0207 O.2 1 <0> -0.5147 15 C11 -0.0162 1.3468 0.0094 C.2 1 <0> -0.1681 16 C12 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0245 17 C13 1.2845 -0.7214 -0.0141 C.ar 1 <0> -0.0582 18 C14 2.4883 -0.0072 -0.0217 C.ar 1 <0> -0.0913 19 C15 3.6889 -0.6821 -0.0369 C.ar 1 <0> -0.1303 20 C16 3.7090 -2.0707 -0.0441 C.ar 1 <0> 0.0870 21 C17 2.5141 -2.7895 -0.0366 C.ar 1 <0> 0.0774 22 C18 1.3060 -2.1211 -0.0160 C.ar 1 <0> -0.1062 23 O4 2.5387 -4.1492 -0.0441 O.3 1 <0> -0.4872 24 O5 4.8960 -2.7305 -0.0581 O.3 1 <0> -0.4882 25 O6 -1.2514 4.5377 -6.1158 O.3 1 <0> -0.5014 26 H2 -0.0243 5.2326 -1.8294 H 1 <0> 0.1293 27 H3 0.5094 4.8591 -4.2031 H 1 <0> 0.1246 28 H4 -3.6640 4.6640 -5.1030 H 1 <0> 0.1251 29 H5 -4.1892 5.0275 -2.7258 H 1 <0> 0.1293 30 H6 -3.4166 5.8901 -0.5941 H 1 <0> 0.1023 31 H7 -1.6784 5.9712 -0.2193 H 1 <0> 0.0810 32 H8 0.9116 1.8994 0.0036 H 1 <0> 0.1394 33 H9 -0.9258 -0.5567 0.0079 H 1 <0> 0.1415 34 H10 2.4757 1.0727 -0.0154 H 1 <0> 0.1403 35 H11 4.6171 -0.1300 -0.0428 H 1 <0> 0.1378 36 H12 0.3799 -2.6768 -0.0053 H 1 <0> 0.1405 37 H13 2.5543 -4.5472 0.8370 H 1 <0> 0.3872 38 H14 5.2477 -2.9261 0.8212 H 1 <0> 0.3877 39 H15 -1.1784 5.3523 -6.6317 H 1 <0> 0.3843 40 O7 -4.2214 4.7227 1.7153 O.co2 1 <0> -0.7544 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 40 1 21 12 13 1 22 13 14 2 23 13 15 1 24 15 16 2 25 15 32 1 26 16 17 1 27 16 33 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 34 1 32 19 20 ar 33 19 35 1 34 20 21 ar 35 20 24 1 36 21 22 ar 37 21 23 1 38 22 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE ZINC02169442 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-fluoro-pentanedioic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1380 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0178 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1406 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4612 5 O1 1.6969 2.5649 0.6723 O.co2 1 <0> -0.6244 6 C4 -2.1465 0.9639 -1.2860 C.3 1 <0> 0.0439 7 H2 -2.6727 1.1654 -0.3530 H 1 <0> 0.0693 8 C5 -2.9196 1.5551 -2.4366 C.2 1 <0> 0.4463 9 O2 -2.3916 1.6858 -3.5155 O.co2 1 <0> -0.6040 10 F1 -2.0278 -0.4185 -1.4653 F 1 <0> -0.2062 11 H3 -0.8452 2.6775 -1.1811 H 1 <0> 0.0954 12 H4 -0.1944 1.3168 -2.1261 H 1 <0> 0.1265 13 H5 -0.7272 2.5678 1.2456 H 1 <0> 0.4334 14 H6 -1.6294 1.1711 1.2799 H 1 <0> 0.4205 15 O3 2.3318 1.0083 -0.7620 O.co2 1 <0> -0.7046 16 N1 -0.6849 1.5501 1.2344 N.4 1 <0> -0.6249 17 H7 -0.1548 1.2278 2.0525 H 1 <0> 0.4313 18 O4 -4.1948 1.9366 -2.2628 O.co2 1 <0> -0.7485 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 2 9 4 15 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC02169443 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-fluoro-pentanedioic acid @ATOM 1 C1 1.0180 3.6060 1.4324 C.3 1 <0> -0.1377 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.0160 3 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1364 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4627 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6218 6 C4 0.9530 5.1345 1.4212 C.3 1 <0> 0.0323 7 H2 0.1840 5.4603 0.7207 H 1 <0> 0.0977 8 C5 0.6174 5.6332 2.8031 C.2 1 <0> 0.4502 9 O2 1.1790 5.1675 3.7663 O.co2 1 <0> -0.6100 10 F1 2.1919 5.6512 1.0270 F 1 <0> -0.2171 11 H3 0.0830 3.2053 1.8238 H 1 <0> 0.1248 12 H4 1.8449 3.2821 2.0644 H 1 <0> 0.0991 13 H5 3.2893 3.1803 0.1103 H 1 <0> 0.4316 14 H6 2.6906 3.2654 -1.4389 H 1 <0> 0.4230 15 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7083 16 N1 2.5472 3.5608 -0.4746 N.4 1 <0> -0.6290 17 H7 2.5780 4.5861 -0.4302 H 1 <0> 0.4230 18 O4 -0.3053 6.5947 2.9641 O.co2 1 <0> -0.7407 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 2 9 4 15 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC02169444 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-fluoro-pentanedioic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1378 2 C2 0.8250 -0.4964 -1.1902 C.3 1 <0> -0.0160 3 H1 1.8181 -0.0485 -1.1560 H 1 <0> 0.1364 4 C3 0.9485 -1.9971 -1.1299 C.2 1 <0> 0.4627 5 O1 0.2342 -2.6901 -1.8150 O.co2 1 <0> -0.6218 6 C4 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0323 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0977 8 C5 -0.7240 2.0118 1.2503 C.2 1 <0> 0.4502 9 O2 -1.7628 1.4995 1.5944 O.co2 1 <0> -0.6100 10 F1 -0.6953 1.9892 -1.1230 F 1 <0> -0.2170 11 H3 0.4501 -0.3665 0.9272 H 1 <0> 0.1248 12 H4 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0991 13 H5 0.7120 -0.3670 -3.2417 H 1 <0> 0.4230 14 H6 -0.7670 -0.5130 -2.4954 H 1 <0> 0.4317 15 O3 1.8520 -2.5640 -0.3150 O.co2 1 <0> -0.7084 16 N1 0.1554 -0.0848 -2.4366 N.4 1 <0> -0.6290 17 H7 0.0516 0.9367 -2.4426 H 1 <0> 0.4230 18 O4 -0.1983 3.0137 1.9724 O.co2 1 <0> -0.7407 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 2 9 4 15 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC02169445 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-fluoro-pentanedioic acid @ATOM 1 C1 -1.2736 3.2074 1.0455 C.3 1 <0> -0.1418 2 C2 -2.6467 3.8748 1.1459 C.3 1 <0> -0.0174 3 H1 -2.9656 4.2005 0.1558 H 1 <0> 0.1405 4 C3 -2.5597 5.0673 2.0632 C.2 1 <0> 0.4641 5 O1 -2.9350 4.9774 3.2081 O.co2 1 <0> -0.6236 6 C4 -1.3313 2.0738 0.0196 C.3 1 <0> 0.0438 7 H2 -2.1318 1.3834 0.2857 H 1 <0> 0.0687 8 C5 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4466 9 O2 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6032 10 F1 -1.5777 2.6063 -1.2504 F 1 <0> -0.2055 11 H3 -0.9942 2.8030 2.0185 H 1 <0> 0.0960 12 H4 -0.5337 3.9438 0.7320 H 1 <0> 0.1265 13 H5 -3.3466 2.5970 2.6005 H 1 <0> 0.4335 14 H6 -4.5479 3.3103 1.6982 H 1 <0> 0.4284 15 O3 -2.0653 6.2294 1.6082 O.co2 1 <0> -0.7047 16 N1 -3.6179 2.8958 1.6652 N.4 1 <0> -0.6258 17 H7 -3.6375 2.0780 1.0447 H 1 <0> 0.4222 18 O4 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7481 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 2 9 4 15 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 18 1 15 13 16 1 16 14 16 1 17 16 17 1 @MOLECULE ZINC13532096 40 41 0 0 0 SMALL USER_CHARGES (2S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)propanoic acid @ATOM 1 C1 -2.9952 -9.4460 -2.8522 C.ar 1 <0> -0.1005 2 C2 -4.3303 -9.0956 -2.7944 C.ar 1 <0> -0.1446 3 C3 -4.7628 -7.9162 -3.3832 C.ar 1 <0> 0.0878 4 C4 -3.8520 -7.0890 -4.0242 C.ar 1 <0> -0.1458 5 C5 -2.5172 -7.4413 -4.0747 C.ar 1 <0> -0.0911 6 C6 -2.0886 -8.6170 -3.4867 C.ar 1 <0> -0.0788 7 C7 -0.6318 -8.9987 -3.5428 C.3 1 <0> -0.0635 8 C8 0.0932 -8.4243 -2.3241 C.3 1 <0> 0.0546 9 H1 -0.4078 -8.7546 -1.4142 H 1 <0> 0.0850 10 C9 1.5207 -8.9072 -2.3151 C.2 1 <0> 0.4573 11 O1 2.4282 -8.1107 -2.3583 O.co2 1 <0> -0.6212 12 O2 0.0737 -6.9968 -2.3873 O.3 1 <0> -0.3265 13 C10 0.0757 -6.3316 -1.2133 C.2 1 <0> 0.4975 14 O3 0.0937 -6.9482 -0.1649 O.2 1 <0> -0.5148 15 C11 0.0570 -4.9140 -1.2018 C.2 1 <0> -0.1681 16 C12 0.0591 -4.2479 -0.0264 C.2 1 <0> -0.0245 17 C13 0.0397 -2.7785 -0.0145 C.ar 1 <0> -0.0585 18 C14 0.0186 -2.0670 -1.2197 C.ar 1 <0> -0.0915 19 C15 -0.0058 -0.6899 -1.2055 C.ar 1 <0> -0.1308 20 C16 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0878 21 C17 0.0230 -0.7057 1.2070 C.ar 1 <0> 0.0780 22 C18 0.0418 -2.0863 1.2023 C.ar 1 <0> -0.1067 23 O4 0.0246 -0.0298 2.3871 O.3 1 <0> -0.4918 24 O5 -0.0163 1.3540 0.0095 O.3 1 <0> -0.4932 25 O6 -6.0765 -7.5721 -3.3326 O.3 1 <0> -0.5016 26 H2 -2.6588 -10.3661 -2.3978 H 1 <0> 0.1293 27 H3 -5.0373 -9.7411 -2.2945 H 1 <0> 0.1250 28 H4 -4.1862 -6.1702 -4.4830 H 1 <0> 0.1245 29 H5 -1.8078 -6.7977 -4.5735 H 1 <0> 0.1293 30 H6 -0.1860 -8.5978 -4.4531 H 1 <0> 0.0805 31 H7 -0.5404 -10.0848 -3.5414 H 1 <0> 0.1034 32 H8 0.0411 -4.3665 -2.1327 H 1 <0> 0.1392 33 H9 0.0750 -4.7953 0.9044 H 1 <0> 0.1413 34 H10 0.0165 -2.5976 -2.1603 H 1 <0> 0.1401 35 H11 -0.0268 -0.1420 -2.1360 H 1 <0> 0.1377 36 H12 0.0584 -2.6308 2.1349 H 1 <0> 0.1404 37 H13 -0.8583 0.1533 2.7366 H 1 <0> 0.3922 38 H14 0.8616 1.7592 0.0033 H 1 <0> 0.3932 39 H15 -6.5988 -7.9033 -4.0759 H 1 <0> 0.3843 40 O7 1.7840 -10.2222 -2.2590 O.co2 1 <0> -0.7546 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 40 1 21 12 13 1 22 13 14 2 23 13 15 1 24 15 16 2 25 15 32 1 26 16 17 1 27 16 33 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 34 1 32 19 20 ar 33 19 35 1 34 20 21 ar 35 20 24 1 36 21 22 ar 37 21 23 1 38 22 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE ZINC00968065 17 17 0 0 0 SMALL USER_CHARGES 3-amino-5-hydroxy-benzoic acid @ATOM 1 C1 -0.0167 1.3824 0.0096 C.ar 1 <0> -0.1656 2 C2 1.1837 2.0941 0.0020 C.ar 1 <0> -0.0555 3 C3 2.3980 1.4065 -0.0133 C.ar 1 <0> -0.1518 4 C4 2.4081 0.0212 -0.0208 C.ar 1 <0> 0.1222 5 C5 1.2138 -0.6835 -0.0132 C.ar 1 <0> -0.2257 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2057 7 N1 -1.1986 -0.7184 0.0092 N.pl3 1 <0> -0.8837 8 O1 3.5907 -0.6485 -0.0353 O.3 1 <0> -0.5025 9 C7 1.1690 3.5715 0.0106 C.2 1 <0> 0.4891 10 O2 0.1112 4.1684 0.0243 O.co2 1 <0> -0.6297 11 H1 -0.9587 1.9107 0.0170 H 1 <0> 0.1272 12 H2 3.3290 1.9538 -0.0196 H 1 <0> 0.1335 13 H3 1.2256 -1.7634 -0.0188 H 1 <0> 0.1169 14 H4 -2.0448 -0.2444 0.0195 H 1 <0> 0.3963 15 H5 -1.1859 -1.6883 0.0039 H 1 <0> 0.3918 16 H6 3.9247 -0.8378 -0.9228 H 1 <0> 0.3828 17 O3 2.3288 4.2567 0.0032 O.co2 1 <0> -0.7508 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 14 1 14 7 15 1 15 8 16 1 16 9 10 2 17 9 17 1 @MOLECULE ZINC05434436 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3986 0.8131 1.2388 C.3 1 <0> -0.2032 2 C2 0.0097 0.0000 0.0310 C.2 1 <0> 0.3381 3 O1 0.7370 -0.0360 -0.9323 O.2 1 <0> -0.4439 4 C3 -1.2869 -0.7680 0.0254 C.3 1 <0> 0.0980 5 C4 -1.7687 -0.9970 -1.4289 C.3 1 <0> -0.1486 6 C5 -1.9052 -2.5336 -1.6082 C.3 1 <0> -0.1134 7 C6 -2.1036 -3.0306 -0.1718 C.3 1 <0> -0.0772 8 H1 -3.1173 -2.8170 0.1672 H 1 <0> 0.0828 9 C7 -1.0774 -2.1629 0.6054 C.3 1 <0> -0.0413 10 C8 -1.3763 -2.3334 2.0826 C.3 1 <0> -0.0934 11 C9 -1.0987 -3.8034 2.4345 C.3 1 <0> -0.1242 12 C10 -1.9284 -4.7560 1.5786 C.3 1 <0> -0.0681 13 H2 -2.9823 -4.6286 1.8259 H 1 <0> 0.0713 14 C11 -1.7610 -4.4885 0.0746 C.3 1 <0> -0.0781 15 H3 -0.7288 -4.6830 -0.2167 H 1 <0> 0.0859 16 C12 -2.7187 -5.3857 -0.7150 C.3 1 <0> -0.1117 17 C13 -2.3158 -6.8481 -0.5145 C.3 1 <0> -0.0978 18 C14 -2.2839 -7.1473 0.9731 C.2 1 <0> -0.0204 19 C15 -2.9096 -8.2450 1.3975 C.2 1 <0> -0.2425 20 C16 -2.8984 -8.5919 2.8226 C.2 1 <0> 0.3882 21 O2 -3.7325 -9.3277 3.3073 O.2 1 <0> -0.4580 22 C17 -1.7893 -7.9831 3.6582 C.3 1 <0> -0.1670 23 C18 -1.7614 -6.4849 3.3586 C.3 1 <0> -0.1071 24 C19 -1.5142 -6.1997 1.8889 C.3 1 <0> -0.0246 25 C20 -0.0144 -6.3289 1.6155 C.3 1 <0> -0.1490 26 C21 0.3433 -2.6428 0.3016 C.3 1 <0> -0.1594 27 O3 -2.2811 -0.0650 0.7734 O.3 1 <0> -0.5367 28 H4 1.3602 1.2937 1.0590 H 1 <0> 0.0812 29 H5 -0.3592 1.5744 1.4237 H 1 <0> 0.0947 30 H6 0.4761 0.1591 2.1074 H 1 <0> 0.0945 31 H7 -2.7341 -0.5151 -1.5834 H 1 <0> 0.0779 32 H8 -1.0358 -0.6019 -2.1324 H 1 <0> 0.0830 33 H9 -2.7726 -2.7746 -2.2229 H 1 <0> 0.0709 34 H10 -0.9967 -2.9538 -2.0397 H 1 <0> 0.0718 35 H11 -0.7291 -1.6823 2.6700 H 1 <0> 0.0640 36 H12 -2.4216 -2.0954 2.2798 H 1 <0> 0.0756 37 H13 -0.0409 -4.0130 2.2758 H 1 <0> 0.0731 38 H14 -1.3387 -3.9688 3.4848 H 1 <0> 0.0676 39 H15 -3.7372 -5.2359 -0.3566 H 1 <0> 0.0666 40 H16 -2.6635 -5.1345 -1.7742 H 1 <0> 0.0724 41 H17 -3.0428 -7.4976 -1.0022 H 1 <0> 0.0773 42 H18 -1.3275 -7.0167 -0.9423 H 1 <0> 0.0841 43 H19 -3.4254 -8.8792 0.6917 H 1 <0> 0.1338 44 H20 -1.9912 -8.1456 4.7169 H 1 <0> 0.0925 45 H21 -0.8334 -8.4325 3.3892 H 1 <0> 0.0996 46 H22 -2.7085 -6.0430 3.6682 H 1 <0> 0.0706 47 H23 -0.9532 -6.0239 3.9264 H 1 <0> 0.0812 48 H24 0.5324 -5.6344 2.2534 H 1 <0> 0.0705 49 H25 0.3074 -7.3482 1.8286 H 1 <0> 0.0589 50 H26 0.1857 -6.0959 0.5697 H 1 <0> 0.0636 51 H27 1.0599 -2.0153 0.8314 H 1 <0> 0.0532 52 H28 0.4551 -3.6769 0.6278 H 1 <0> 0.0786 53 H29 0.5270 -2.5783 -0.7709 H 1 <0> 0.0660 54 H30 -2.4714 0.8219 0.4384 H 1 <0> 0.3781 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC01530376 21 21 0 0 0 SMALL USER_CHARGES (E)-4-(2-hydroxyphenyl)-2-oxo-but-3-enoic acid @ATOM 1 C1 -3.6317 -1.1085 0.0132 C.ar 1 <0> -0.1295 2 C2 -4.8417 -0.4311 0.0226 C.ar 1 <0> -0.1022 3 C3 -4.8718 0.9497 0.0298 C.ar 1 <0> -0.1501 4 C4 -3.6883 1.6713 0.0344 C.ar 1 <0> 0.1203 5 C5 -2.4578 0.9897 0.0191 C.ar 1 <0> -0.0872 6 C6 -2.4446 -0.4120 0.0114 C.ar 1 <0> -0.0876 7 C7 -1.1990 1.7395 0.0172 C.2 1 <0> -0.0505 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1932 9 C9 1.1985 1.7972 0.0003 C.2 1 <0> 0.3385 10 O1 1.1820 3.0135 0.0070 O.2 1 <0> -0.4483 11 C10 2.4995 1.0695 -0.0161 C.2 1 <0> 0.4322 12 O2 2.5160 -0.1434 -0.0227 O.co2 1 <0> -0.6125 13 O3 -3.7165 3.0271 0.0476 O.3 1 <0> -0.4933 14 H1 -3.6208 -2.1885 0.0076 H 1 <0> 0.1277 15 H2 -5.7675 -0.9874 0.0239 H 1 <0> 0.1256 16 H3 -5.8192 1.4682 0.0367 H 1 <0> 0.1286 17 H4 -1.5049 -0.9443 0.0037 H 1 <0> 0.1385 18 H5 -1.2137 2.8194 0.0231 H 1 <0> 0.1352 19 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1383 20 H7 -3.7310 3.4288 -0.8319 H 1 <0> 0.3916 21 O4 3.6557 1.7581 -0.0234 O.co2 1 <0> -0.7221 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 18 1 15 8 9 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 12 2 20 11 21 1 21 13 20 1 @MOLECULE ZINC03861723 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0780 2 C2 1.1704 2.0866 0.0021 C.ar 1 <0> -0.1102 3 C3 2.3791 1.4155 -0.0135 C.ar 1 <0> -0.0405 4 C4 2.4036 0.0337 -0.0211 C.ar 1 <0> -0.1235 5 C5 1.2137 -0.6802 -0.0131 C.ar 1 <0> 0.1783 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1260 7 I1 -1.7972 -1.0771 0.0141 I 1 <0> -0.0015 8 O1 1.2350 -2.0392 -0.0210 O.3 1 <0> -0.4727 9 I2 4.2356 -0.9823 -0.0453 I 1 <0> 0.0014 10 C7 1.1468 3.5934 0.0104 C.3 1 <0> -0.0843 11 C8 1.1526 4.0956 1.4556 C.3 1 <0> -0.0451 12 H1 2.0062 3.6714 1.9842 H 1 <0> 0.1352 13 C9 1.2529 5.5993 1.4644 C.2 1 <0> 0.4896 14 O2 0.2402 6.2779 1.4478 O.co2 1 <0> -0.6642 15 O3 2.3468 6.1371 1.4883 O.co2 1 <0> -0.6318 16 N1 -0.0901 3.6839 2.1220 N.4 1 <0> -0.6166 17 H2 -0.9594 1.9045 0.0259 H 1 <0> 0.1397 18 H3 3.3049 1.9716 -0.0200 H 1 <0> 0.1486 19 H4 1.2501 -2.4374 0.8601 H 1 <0> 0.4008 20 H5 2.0261 3.9734 -0.5099 H 1 <0> 0.1227 21 H6 0.2464 3.9455 -0.4930 H 1 <0> 0.1016 22 H7 -0.8802 4.0766 1.6326 H 1 <0> 0.4335 23 H8 -0.1572 2.6771 2.1161 H 1 <0> 0.4096 24 H9 -0.0863 4.0151 3.0751 H 1 <0> 0.4333 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 19 1 14 10 11 1 15 10 20 1 16 10 21 1 17 11 12 1 18 11 13 1 19 11 16 1 20 13 14 2 21 13 15 1 22 16 22 1 23 16 23 1 24 16 24 1 @MOLECULE ZINC04349434 52 55 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 0.0167 0.8271 1.9258 C.ar 1 <0> -0.0483 2 C2 1.1417 1.4592 1.4437 C.ar 1 <0> -0.1522 3 C3 2.3783 1.2263 2.0329 C.ar 1 <0> 0.1364 4 C4 2.4855 0.3596 3.1137 C.ar 1 <0> -0.1501 5 C5 1.3652 -0.2731 3.6056 C.ar 1 <0> -0.0614 6 C6 0.1190 -0.0418 3.0160 C.ar 1 <0> -0.0867 7 C7 -1.0831 -0.7172 3.5386 C.2 1 <0> 0.1713 8 C8 -2.1978 0.0262 3.7864 C.2 1 <0> -0.0705 9 C9 -3.3608 -0.6080 4.2951 C.2 1 <0> 0.4084 10 O1 -4.3761 0.0262 4.5337 O.2 1 <0> -0.4040 11 C10 -3.2968 -2.0612 4.5185 C.ar 1 <0> -0.2553 12 C11 -4.3995 -2.7696 5.0142 C.ar 1 <0> 0.2238 13 C12 -4.2977 -4.1331 5.2162 C.ar 1 <0> -0.2049 14 C13 -3.1087 -4.7955 4.9288 C.ar 1 <0> 0.1919 15 C14 -2.0142 -4.1015 4.4379 C.ar 1 <0> -0.1822 16 C15 -2.0965 -2.7330 4.2289 C.ar 1 <0> 0.1759 17 O2 -1.0389 -2.0433 3.7525 O.3 1 <0> -0.2062 18 O3 -3.0199 -6.1350 5.1305 O.3 1 <0> -0.4872 19 O4 -5.5586 -2.1217 5.2944 O.3 1 <0> -0.4665 20 O5 -2.1940 1.3670 3.5533 O.3 1 <0> -0.3084 21 C16 -1.6738 2.2040 4.5881 C.3 1 <0> 0.2131 22 H1 -0.7409 1.7825 4.9623 H 1 <0> 0.1005 23 C17 -1.4131 3.6051 4.0289 C.3 1 <0> 0.0707 24 H2 -0.7247 3.5387 3.1864 H 1 <0> 0.0716 25 C18 -2.7382 4.2141 3.5605 C.3 1 <0> 0.0833 26 H3 -3.1485 3.6139 2.7484 H 1 <0> 0.0844 27 C19 -3.7230 4.2304 4.7337 C.3 1 <0> 0.0908 28 H4 -4.6865 4.6113 4.3952 H 1 <0> 0.0688 29 C20 -3.8945 2.8052 5.2657 C.3 1 <0> 0.1035 30 H5 -4.3204 2.1745 4.4853 H 1 <0> 0.1045 31 O6 -2.6209 2.2870 5.6550 O.3 1 <0> -0.3499 32 C21 -4.8304 2.8215 6.4759 C.3 1 <0> 0.0933 33 O7 -5.0881 1.4805 6.8969 O.3 1 <0> -0.5500 34 O8 -3.2145 5.0699 5.7723 O.3 1 <0> -0.5331 35 O9 -2.5156 5.5500 3.1046 O.3 1 <0> -0.5526 36 O10 -0.8434 4.4279 5.0489 O.3 1 <0> -0.5147 37 O11 3.4856 1.8472 1.5508 O.3 1 <0> -0.4968 38 H6 -0.9433 1.0053 1.4643 H 1 <0> 0.1409 39 H7 1.0631 2.1333 0.6036 H 1 <0> 0.1397 40 H8 3.4487 0.1816 3.5686 H 1 <0> 0.1394 41 H9 1.4494 -0.9465 4.4457 H 1 <0> 0.1367 42 H10 -5.1433 -4.6857 5.5984 H 1 <0> 0.1502 43 H11 -1.0964 -4.6267 4.2185 H 1 <0> 0.1530 44 H12 -3.2733 -6.6660 4.3631 H 1 <0> 0.4034 45 H13 -6.1740 -2.0767 4.5499 H 1 <0> 0.4012 46 H14 -5.7692 3.3034 6.2028 H 1 <0> 0.0549 47 H15 -4.3618 3.3742 7.2902 H 1 <0> 0.0584 48 H16 -5.6759 1.4145 7.6619 H 1 <0> 0.3738 49 H17 -3.0810 5.9895 5.5048 H 1 <0> 0.3811 50 H18 -1.8954 5.6152 2.3656 H 1 <0> 0.3831 51 H19 -0.0031 4.0989 5.3961 H 1 <0> 0.3744 52 H20 3.9430 1.3528 0.8569 H 1 <0> 0.3986 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC04083557 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7249 1.7487 0.3803 C.3 1 <0> -0.1561 2 C2 0.6368 0.2212 0.3822 C.3 1 <0> -0.0150 3 C3 -0.8256 -0.1690 0.4916 C.3 1 <0> -0.1153 4 C4 -1.3269 -0.0832 1.9326 C.3 1 <0> -0.1665 5 C5 -0.4547 -0.9981 2.7704 C.2 1 <0> 0.3867 6 O1 -0.9315 -1.8102 3.5353 O.2 1 <0> -0.4568 7 C6 0.9953 -0.8503 2.6074 C.2 1 <0> -0.2351 8 C7 1.4936 -0.2961 1.5000 C.2 1 <0> -0.0248 9 C8 3.0006 -0.1512 1.3938 C.3 1 <0> -0.0974 10 C9 3.4578 -0.6419 0.0166 C.3 1 <0> -0.1104 11 C10 2.6716 0.1067 -1.0600 C.3 1 <0> -0.0778 12 H1 2.7757 1.1811 -0.9089 H 1 <0> 0.0938 13 C11 1.1895 -0.2892 -0.9514 C.3 1 <0> -0.1240 14 H2 1.1039 -1.3754 -0.9843 H 1 <0> 0.1086 15 C12 0.4063 0.2924 -2.1000 C.2 1 <0> 0.3686 16 O2 -0.6443 0.8531 -1.8994 O.2 1 <0> -0.4409 17 C13 0.9522 0.1668 -3.5153 C.3 1 <0> -0.1449 18 C14 2.3975 0.6356 -3.4619 C.3 1 <0> -0.0400 19 C15 3.1559 -0.2615 -2.4478 C.3 1 <0> -0.0810 20 H3 2.9520 -1.3122 -2.6542 H 1 <0> 0.0921 21 C16 4.6213 0.0834 -2.7434 C.3 1 <0> -0.1108 22 C17 4.6573 0.1677 -4.2927 C.3 1 <0> -0.1461 23 C18 3.1953 0.4576 -4.7519 C.3 1 <0> 0.1056 24 C19 3.1710 1.7296 -5.5596 C.2 1 <0> 0.3330 25 O3 4.0439 2.5518 -5.4175 O.2 1 <0> -0.4119 26 C20 2.0573 1.9755 -6.5446 C.3 1 <0> 0.0263 27 O4 2.2551 3.2394 -7.1814 O.3 1 <0> -0.5558 28 O5 2.6626 -0.6253 -5.5171 O.3 1 <0> -0.5360 29 C21 2.4545 2.0968 -3.0117 C.3 1 <0> -0.1628 30 H4 1.7608 2.0527 0.2299 H 1 <0> 0.0613 31 H5 0.1086 2.1472 -0.4256 H 1 <0> 0.0772 32 H6 0.3681 2.1344 1.3353 H 1 <0> 0.0629 33 H7 -1.4195 0.4993 -0.1318 H 1 <0> 0.1089 34 H8 -0.9487 -1.1908 0.1327 H 1 <0> 0.0622 35 H9 -1.2430 0.9419 2.2937 H 1 <0> 0.0998 36 H10 -2.3650 -0.4114 1.9840 H 1 <0> 0.0927 37 H11 1.6631 -1.2021 3.3799 H 1 <0> 0.1350 38 H12 3.2753 0.8964 1.5168 H 1 <0> 0.0860 39 H13 3.4794 -0.7477 2.1704 H 1 <0> 0.0812 40 H14 4.5229 -0.4455 -0.1060 H 1 <0> 0.0788 41 H15 3.2693 -1.7119 -0.0710 H 1 <0> 0.0710 42 H16 0.9081 -0.8721 -3.8422 H 1 <0> 0.1141 43 H17 0.3793 0.7982 -4.1944 H 1 <0> 0.0907 44 H18 4.8885 1.0422 -2.2992 H 1 <0> 0.0757 45 H19 5.2825 -0.7057 -2.3852 H 1 <0> 0.0783 46 H20 5.3298 0.9653 -4.6084 H 1 <0> 0.0898 47 H21 4.9829 -0.7844 -4.7117 H 1 <0> 0.0818 48 H22 2.0562 1.1862 -7.2963 H 1 <0> 0.0840 49 H23 1.1020 1.9787 -6.0197 H 1 <0> 0.0827 50 H24 1.5738 3.4640 -7.8300 H 1 <0> 0.3875 51 H25 3.1292 -0.7863 -6.3486 H 1 <0> 0.3836 52 H26 1.9163 2.2082 -2.0704 H 1 <0> 0.0726 53 H27 3.4940 2.3941 -2.8733 H 1 <0> 0.0762 54 H28 1.9937 2.7290 -3.7707 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 23 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 28 1 48 24 25 2 49 24 26 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC35645269 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5376 1.4472 0.0888 C.3 1 <0> -0.1285 2 C2 -0.2466 -0.0307 0.0396 C.ar 1 <0> -0.0112 3 C3 -0.3487 -0.7144 -1.1581 C.ar 1 <0> -0.1313 4 C4 -0.0816 -2.0728 -1.2050 C.ar 1 <0> 0.1391 5 C5 0.2893 -2.7466 -0.0448 C.ar 1 <0> 0.0817 6 C6 0.3898 -2.0557 1.1516 C.ar 1 <0> -0.0689 7 C7 0.1272 -0.6985 1.1904 C.ar 1 <0> -0.0417 8 N1 0.2413 0.0394 2.4683 N.pl3 1 <0> 0.0302 9 O1 0.6755 1.1677 2.4781 O.2 1 <0> -0.1412 10 O2 -0.0997 -0.4861 3.5023 O.3 1 <0> -0.1507 11 O3 0.5522 -4.0802 -0.0857 O.3 1 <0> -0.4741 12 O4 -0.1820 -2.7468 -2.3819 O.3 1 <0> -0.4790 13 H1 0.3947 2.0043 -0.0039 H 1 <0> 0.0991 14 H2 -1.2034 1.7139 -0.7320 H 1 <0> 0.0832 15 H3 -1.0145 1.6922 1.0378 H 1 <0> 0.0774 16 H4 -0.6371 -0.1894 -2.0567 H 1 <0> 0.1593 17 H5 0.6770 -2.5761 2.0532 H 1 <0> 0.1594 18 H6 1.4774 -4.2933 -0.2689 H 1 <0> 0.3959 19 H7 0.6381 -2.7688 -2.8937 H 1 <0> 0.4014 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 5 ar 10 4 12 1 11 5 6 ar 12 5 11 1 13 6 7 ar 14 6 17 1 15 7 8 1 16 8 9 2 17 8 10 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC02570889 37 37 0 0 0 SMALL USER_CHARGES 1-(3-chlorophenyl)-2-tert-butylamino-propan-1-ol @ATOM 1 C1 -1.3184 0.2953 -1.3434 C.3 1 <0> -0.1968 2 C2 0.1288 -0.1998 -1.3086 C.3 1 <0> -0.0110 3 H1 0.6928 0.2695 -2.1147 H 1 <0> 0.1523 4 C3 0.7608 0.1658 0.0359 C.3 1 <0> 0.1407 5 H2 1.7610 -0.2633 0.0960 H 1 <0> 0.1337 6 C4 0.8493 1.6652 0.1582 C.ar 1 <0> -0.1265 7 C5 2.0153 2.3198 -0.1936 C.ar 1 <0> -0.0998 8 C6 2.0969 3.6951 -0.0825 C.ar 1 <0> -0.0961 9 C7 1.0129 4.4169 0.3808 C.ar 1 <0> -0.0921 10 C8 -0.1538 3.7626 0.7334 C.ar 1 <0> -0.0300 11 C9 -0.2368 2.3863 0.6166 C.ar 1 <0> -0.1017 12 Cl1 -1.5158 4.6684 1.3149 Cl 1 <0> -0.0478 13 O1 -0.0441 -0.3520 1.0971 O.3 1 <0> -0.5439 14 C10 0.7115 -2.0265 -2.7872 C.3 1 <0> 0.0571 15 C11 2.1601 -1.5423 -2.8761 C.3 1 <0> -0.1782 16 C12 0.6713 -3.5474 -2.9494 C.3 1 <0> -0.1772 17 C13 -0.1137 -1.3732 -3.8976 C.3 1 <0> -0.1775 18 H3 -1.3331 1.3816 -1.2549 H 1 <0> 0.1116 19 H4 -1.7805 0.0012 -2.2858 H 1 <0> 0.0926 20 H5 -1.8728 -0.1443 -0.5142 H 1 <0> 0.0853 21 H6 2.8624 1.7562 -0.5557 H 1 <0> 0.1338 22 H7 3.0077 4.2059 -0.3582 H 1 <0> 0.1429 23 H8 1.0766 5.4916 0.4672 H 1 <0> 0.1434 24 H9 -1.1489 1.8753 0.8875 H 1 <0> 0.1335 25 H10 -0.9495 -0.0125 1.1056 H 1 <0> 0.3875 26 H11 2.7317 -1.9513 -2.0430 H 1 <0> 0.0825 27 H12 2.5981 -1.8772 -3.8164 H 1 <0> 0.1072 28 H13 2.1826 -0.4534 -2.8323 H 1 <0> 0.0801 29 H14 -0.3607 -3.8924 -2.8861 H 1 <0> 0.0821 30 H15 1.0868 -3.8204 -3.9195 H 1 <0> 0.1066 31 H16 1.2592 -4.0128 -2.1583 H 1 <0> 0.0827 32 H17 -0.0625 -0.2889 -3.7983 H 1 <0> 0.0807 33 H18 0.2849 -1.6684 -4.8682 H 1 <0> 0.1057 34 H19 -1.1515 -1.6968 -3.8174 H 1 <0> 0.0819 35 N1 0.1481 -1.6656 -1.4726 N.4 1 <0> -0.5096 36 H20 -0.8106 -2.0267 -1.4043 H 1 <0> 0.4313 37 H21 0.7242 -2.0818 -0.7315 H 1 <0> 0.4327 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 35 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 22 1 17 9 10 ar 18 9 23 1 19 10 11 ar 20 10 12 1 21 11 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 17 1 26 14 35 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 35 36 1 37 35 37 1 @MOLECULE ZINC05922661 20 19 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-methyl-pentanoic acid @ATOM 1 C1 -3.0291 4.1617 -2.6239 C.3 1 <0> -0.1501 2 C2 -2.8184 3.4748 -1.2731 C.3 1 <0> -0.1159 3 C3 -1.4832 2.7279 -1.2835 C.3 1 <0> -0.1028 4 H1 -1.4578 2.0406 -2.1292 H 1 <0> 0.0605 5 C4 -0.3371 3.7337 -1.4092 C.3 1 <0> -0.1518 6 C5 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0645 7 H2 -1.3548 2.6270 0.8646 H 1 <0> 0.0948 8 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4388 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6351 10 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5615 11 H3 -3.9803 4.6938 -2.6165 H 1 <0> 0.0460 12 H4 -2.2188 4.8685 -2.8023 H 1 <0> 0.0548 13 H5 -3.0382 3.4121 -3.4152 H 1 <0> 0.0493 14 H6 -3.6287 2.7679 -1.0946 H 1 <0> 0.0629 15 H7 -2.8093 4.2244 -0.4818 H 1 <0> 0.0561 16 H8 -0.3625 4.4209 -0.5635 H 1 <0> 0.0440 17 H9 0.6141 3.2016 -1.4166 H 1 <0> 0.0977 18 H10 -0.4466 4.2952 -2.3370 H 1 <0> 0.0361 19 H11 -2.4388 0.3563 -0.5840 H 1 <0> 0.3690 20 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7569 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 16 1 12 5 17 1 13 5 18 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 20 1 19 10 19 1 @MOLECULE ZINC45022510 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3604 0.0095 C.2 1 <0> 0.1150 2 N1 1.2008 1.8124 0.0003 N.2 1 <0> -0.4205 3 C2 2.0687 0.7622 -0.0136 C.2 1 <0> -0.1259 4 C3 1.3057 -0.4009 -0.0126 C.2 1 <0> 0.3054 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6067 6 N3 1.7746 -1.6961 -0.0244 N.pl3 1 <0> -0.8405 7 C4 3.4825 0.8401 -0.0271 C.2 1 <0> 0.5588 8 O1 4.0359 1.9334 -0.0265 O.co2 1 <0> -0.6871 9 O2 4.1526 -0.1857 -0.0394 O.co2 1 <0> -0.7133 10 H1 -0.9072 1.9709 0.0254 H 1 <0> 0.1979 11 H2 2.7295 -1.8662 -0.0348 H 1 <0> 0.4311 12 H3 1.1498 -2.4381 -0.0224 H 1 <0> 0.3812 13 H4 -0.7734 -0.5868 0.0068 H 1 <0> 0.4046 @BOND 1 1 5 1 2 1 2 2 3 1 10 1 4 2 3 1 5 3 4 2 6 3 7 1 7 4 5 1 8 4 6 1 9 5 13 1 10 6 11 1 11 6 12 1 12 7 8 2 13 7 9 1 @MOLECULE ZINC08586019 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3436 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6000 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5013 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0967 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2985 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5534 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4468 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3102 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4805 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3030 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1189 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0355 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0854 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0469 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0876 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0853 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1021 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3347 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1500 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7661 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.2818 22 O3 3.7917 -8.3409 -1.1864 O.2 1 <0> -1.1145 23 O4 1.6555 -9.6751 -1.3365 O.3 1 <0> -1.1295 24 O5 2.5438 -8.4754 -3.4363 O.3 1 <0> -1.0908 25 P2 3.4893 -9.3099 -4.4370 P.3 1 <0> 2.2108 26 O6 4.9365 -9.3909 -3.8422 O.2 1 <0> -1.1917 27 O7 2.9152 -10.7570 -4.6128 O.3 1 <0> -1.2039 28 O8 3.5365 -8.5940 -5.8297 O.3 1 <0> -1.2037 29 O9 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5203 30 O10 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5310 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8240 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1979 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2286 34 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0692 35 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0664 36 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3669 37 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3750 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4042 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4186 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC12496824 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -0.2094 -6.5960 1.6190 C.3 1 <0> -0.1501 2 C2 0.3427 -5.2273 2.0224 C.3 1 <0> -0.1572 3 C3 -0.8087 -4.2262 2.1360 C.3 1 <0> 0.1036 4 H1 -1.3698 -4.2102 1.2017 H 1 <0> 0.0980 5 C4 -0.2459 -2.8314 2.4168 C.3 1 <0> -0.1460 6 C5 -1.3853 -1.8103 2.4068 C.3 1 <0> -0.0967 7 C6 -0.8310 -0.4365 2.6834 C.2 1 <0> -0.1654 8 C7 -1.1041 0.5555 1.8725 C.2 1 <0> -0.1466 9 C8 -2.1023 0.3659 0.7595 C.3 1 <0> -0.0837 10 C9 -3.1574 1.4386 0.8429 C.2 1 <0> -0.1585 11 C10 -3.4240 2.1781 -0.2050 C.2 1 <0> -0.1442 12 C11 -2.8080 1.8442 -1.5392 C.3 1 <0> -0.0839 13 C12 -3.8931 1.7277 -2.5785 C.2 1 <0> -0.1626 14 C13 -3.8080 2.4100 -3.6936 C.2 1 <0> -0.1401 15 C14 -2.5421 3.1576 -4.0248 C.3 1 <0> -0.0836 16 C15 -2.0753 2.7688 -5.4040 C.2 1 <0> -0.1716 17 C16 -1.8353 3.6944 -6.2994 C.2 1 <0> -0.1380 18 C17 -1.8531 5.1484 -5.9035 C.3 1 <0> -0.1050 19 C18 -0.5423 5.8101 -6.3335 C.3 1 <0> -0.0919 20 C19 -0.5604 7.2862 -5.9316 C.3 1 <0> -0.1583 21 C20 0.7307 7.9380 -6.3551 C.2 1 <0> 0.4573 22 O1 1.5783 7.2885 -6.9203 O.co2 1 <0> -0.6421 23 O2 -1.6740 -4.6147 3.2048 O.3 1 <0> -0.5605 24 H2 0.6109 -7.3092 1.5380 H 1 <0> 0.0523 25 H3 -0.9164 -6.9395 2.3741 H 1 <0> 0.0598 26 H4 -0.7161 -6.5143 0.6573 H 1 <0> 0.0539 27 H5 1.0497 -4.8838 1.2672 H 1 <0> 0.0713 28 H6 0.8494 -5.3090 2.9840 H 1 <0> 0.0639 29 H7 0.4816 -2.5716 1.6479 H 1 <0> 0.0726 30 H8 0.2391 -2.8251 3.3929 H 1 <0> 0.0648 31 H9 -2.1128 -2.0701 3.1758 H 1 <0> 0.0742 32 H10 -1.8703 -1.8166 1.4307 H 1 <0> 0.0759 33 H11 -0.2086 -0.2697 3.5501 H 1 <0> 0.1071 34 H12 -0.6138 1.5091 2.0015 H 1 <0> 0.1095 35 H13 -2.5713 -0.6134 0.8550 H 1 <0> 0.0823 36 H14 -1.5920 0.4321 -0.2014 H 1 <0> 0.0845 37 H15 -3.6938 1.5978 1.7667 H 1 <0> 0.1081 38 H16 -4.0854 3.0269 -0.1129 H 1 <0> 0.1102 39 H17 -2.2724 0.8977 -1.4655 H 1 <0> 0.0811 40 H18 -2.1131 2.6334 -1.8263 H 1 <0> 0.0863 41 H19 -4.7409 1.0818 -2.4040 H 1 <0> 0.1070 42 H20 -4.6450 2.4367 -4.3755 H 1 <0> 0.1086 43 H21 -2.7351 4.2299 -3.9954 H 1 <0> 0.0872 44 H22 -1.7710 2.9071 -3.2962 H 1 <0> 0.0800 45 H23 -1.9387 1.7271 -5.6541 H 1 <0> 0.1047 46 H24 -1.6247 3.4155 -7.3212 H 1 <0> 0.1078 47 H25 -2.6897 5.6478 -6.3923 H 1 <0> 0.0657 48 H26 -1.9633 5.2292 -4.8221 H 1 <0> 0.0712 49 H27 0.2942 5.3107 -5.8447 H 1 <0> 0.0601 50 H28 -0.4321 5.7293 -7.4149 H 1 <0> 0.0600 51 H29 -1.3969 7.7857 -6.4204 H 1 <0> 0.0622 52 H30 -0.6706 7.3671 -4.8502 H 1 <0> 0.0618 53 H31 -1.2406 -4.6505 4.0685 H 1 <0> 0.3721 54 O3 0.9390 9.2401 -6.1043 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 2 18 7 33 1 19 8 9 1 20 8 34 1 21 9 10 1 22 9 35 1 23 9 36 1 24 10 11 2 25 10 37 1 26 11 12 1 27 11 38 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 2 32 13 41 1 33 14 15 1 34 14 42 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 2 39 16 45 1 40 17 18 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 54 1 53 23 53 1 @MOLECULE ZINC08602956 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3942 0.0097 C.2 1 <0> -0.4436 2 C2 1.1908 2.0775 0.0018 C.2 1 <0> 0.4901 3 N1 2.3405 1.3930 -0.0128 N.2 1 <0> -0.6289 4 C3 2.3496 0.0768 -0.0200 C.2 1 <0> 0.6700 5 N2 1.1924 -0.6395 -0.0132 N.am 1 <0> -0.6618 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5547 7 O1 -1.0407 -0.6392 0.0090 O.2 1 <0> -0.5562 8 N3 3.5480 -0.5855 -0.0350 N.pl3 1 <0> -0.8187 9 N4 1.2060 3.4577 0.0087 N.pl3 1 <0> -0.8296 10 H1 -0.9534 1.9319 0.0260 H 1 <0> 0.1445 11 H2 4.3788 -0.0848 -0.0402 H 1 <0> 0.4293 12 H3 3.5662 -1.5553 -0.0403 H 1 <0> 0.4170 13 H4 0.3715 3.9519 0.0190 H 1 <0> 0.4159 14 H5 2.0514 3.9334 0.0031 H 1 <0> 0.4063 15 H6 1.2234 -1.6090 -0.0190 H 1 <0> 0.4110 @BOND 1 1 6 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 9 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 15 1 11 6 7 2 12 8 11 1 13 8 12 1 14 9 13 1 15 9 14 1 @MOLECULE ZINC08586020 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3476 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5984 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5014 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1056 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3096 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5358 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4633 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2785 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4747 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3112 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1265 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0350 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0859 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0504 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0915 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0871 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1134 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3381 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1349 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7643 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2817 22 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1158 23 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1297 24 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0907 25 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.2110 26 O6 1.1062 -8.5303 6.1191 O.2 1 <0> -1.1921 27 O7 2.2646 -10.5203 5.0041 O.3 1 <0> -1.2039 28 O8 3.6352 -8.4875 5.7351 O.3 1 <0> -1.2036 29 O9 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5248 30 O10 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5301 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8248 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2001 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2278 34 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0646 35 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0631 36 H9 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3753 37 H10 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3775 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4047 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4171 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC04658595 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1784 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.2005 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0790 4 C4 1.3959 1.9894 -0.0006 C.2 1 <0> 0.3539 5 O1 1.7466 2.7658 -0.8565 O.2 1 <0> -0.4535 6 H1 0.0322 -2.2278 -0.0102 H 1 <0> 0.2225 7 H2 -0.5451 1.8289 -0.8729 H 1 <0> 0.1087 8 H3 -0.5281 1.8193 0.9069 H 1 <0> 0.1225 9 H4 2.0955 1.6689 0.7572 H 1 <0> 0.1037 @BOND 1 1 2 3 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 3 8 1 7 4 5 2 8 4 9 1 @MOLECULE ZINC12496828 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 3.6175 0.3961 -0.5088 C.3 1 <0> -0.1499 2 C2 2.1972 -0.0128 -0.1132 C.3 1 <0> -0.1573 3 C3 1.9450 -1.4598 -0.5418 C.3 1 <0> 0.1040 4 H1 2.7164 -2.1036 -0.1192 H 1 <0> 0.0969 5 C4 0.5725 -1.9094 -0.0371 C.3 1 <0> -0.1462 6 C5 0.3721 -3.3921 -0.3568 C.3 1 <0> -0.0975 7 C6 -0.9799 -3.8350 0.1403 C.2 1 <0> -0.1669 8 C7 -1.8072 -4.4476 -0.6698 C.2 1 <0> -0.1453 9 C8 -1.3498 -4.8563 -2.0463 C.3 1 <0> -0.0838 10 C9 -1.6169 -6.3255 -2.2489 C.2 1 <0> -0.1585 11 C10 -2.2806 -6.7314 -3.3029 C.2 1 <0> -0.1443 12 C11 -2.6340 -5.7533 -4.3935 C.3 1 <0> -0.0845 13 C12 -2.1449 -6.2797 -5.7182 C.2 1 <0> -0.1620 14 C13 -2.9727 -6.3819 -6.7283 C.2 1 <0> -0.1403 15 C14 -4.3639 -5.8124 -6.6231 C.3 1 <0> -0.0842 16 C15 -4.6192 -4.8914 -7.7883 C.2 1 <0> -0.1714 17 C16 -5.6733 -5.0697 -8.5454 C.2 1 <0> -0.1381 18 C17 -6.7155 -6.0873 -8.1585 C.3 1 <0> -0.1050 19 C18 -8.0957 -5.4270 -8.1533 C.3 1 <0> -0.0921 20 C19 -9.1537 -6.4601 -7.7606 C.3 1 <0> -0.1583 21 C20 -10.5132 -5.8098 -7.7555 C.2 1 <0> 0.4573 22 O1 -10.6244 -4.6401 -8.0370 O.co2 1 <0> -0.6421 23 O2 1.9803 -1.5472 -1.9677 O.3 1 <0> -0.5604 24 H2 4.3351 -0.2593 -0.0153 H 1 <0> 0.0529 25 H3 3.7321 0.3121 -1.5895 H 1 <0> 0.0607 26 H4 3.7971 1.4269 -0.2034 H 1 <0> 0.0521 27 H5 1.4796 0.6426 -0.6067 H 1 <0> 0.0649 28 H6 2.0826 0.0712 0.9675 H 1 <0> 0.0698 29 H7 0.5147 -1.7591 1.0409 H 1 <0> 0.0704 30 H8 -0.2049 -1.3236 -0.5278 H 1 <0> 0.0666 31 H9 0.4299 -3.5424 -1.4349 H 1 <0> 0.0841 32 H10 1.1494 -3.9779 0.1339 H 1 <0> 0.0665 33 H11 -1.2667 -3.6472 1.1645 H 1 <0> 0.1069 34 H12 -2.8171 -4.6599 -0.3512 H 1 <0> 0.1091 35 H13 -1.8940 -4.2813 -2.7956 H 1 <0> 0.0845 36 H14 -0.2815 -4.6640 -2.1462 H 1 <0> 0.0842 37 H15 -1.2612 -7.0438 -1.5251 H 1 <0> 0.1077 38 H16 -2.5745 -7.7669 -3.3902 H 1 <0> 0.1100 39 H17 -3.7158 -5.6255 -4.4304 H 1 <0> 0.0866 40 H18 -2.1615 -4.7929 -4.1874 H 1 <0> 0.0815 41 H19 -1.1120 -6.5727 -5.8347 H 1 <0> 0.1070 42 H20 -2.6581 -6.8743 -7.6366 H 1 <0> 0.1085 43 H21 -5.0909 -6.6244 -6.6357 H 1 <0> 0.0873 44 H22 -4.4586 -5.2544 -5.6915 H 1 <0> 0.0805 45 H23 -3.9332 -4.0844 -7.9992 H 1 <0> 0.1048 46 H24 -5.7955 -4.4875 -9.4468 H 1 <0> 0.1078 47 H25 -6.7075 -6.9068 -8.8772 H 1 <0> 0.0659 48 H26 -6.4940 -6.4741 -7.1638 H 1 <0> 0.0713 49 H27 -8.1037 -4.6075 -7.4347 H 1 <0> 0.0601 50 H28 -8.3172 -5.0402 -9.1480 H 1 <0> 0.0600 51 H29 -9.1457 -7.2796 -8.4792 H 1 <0> 0.0622 52 H30 -8.9322 -6.8469 -6.7659 H 1 <0> 0.0618 53 H31 1.3193 -0.9987 -2.4119 H 1 <0> 0.3739 54 O3 -11.6005 -6.5300 -7.4381 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 2 18 7 33 1 19 8 9 1 20 8 34 1 21 9 10 1 22 9 35 1 23 9 36 1 24 10 11 2 25 10 37 1 26 11 12 1 27 11 38 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 2 32 13 41 1 33 14 15 1 34 14 42 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 2 39 16 45 1 40 17 18 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 54 1 53 23 53 1 @MOLECULE ZINC08586021 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3444 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5993 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5023 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1026 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3046 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5397 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4623 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2892 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4717 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3079 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1187 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0319 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0922 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0517 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0920 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0849 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1031 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3339 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1468 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7654 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2817 22 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1153 23 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1294 24 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0907 25 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.2110 26 O6 6.0744 -9.1163 -2.4035 O.2 1 <0> -1.1919 27 O7 4.4219 -10.7796 -3.4271 O.3 1 <0> -1.2040 28 O8 5.0612 -8.6592 -4.7078 O.3 1 <0> -1.2036 29 O9 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5313 30 O10 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5396 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8234 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1986 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2347 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0618 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0715 36 H9 -0.0351 -5.5042 3.2377 H 1 <0> 0.3726 37 H10 -1.1790 -2.9622 2.7909 H 1 <0> 0.3788 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4047 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC08586022 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3429 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6020 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5020 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1025 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3103 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5515 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4591 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2861 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4730 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2997 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1390 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0414 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0922 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0478 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0916 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0742 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0990 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3182 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1466 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7654 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2813 22 O3 2.5758 -8.7172 1.8888 O.2 1 <0> -1.1146 23 O4 4.3043 -8.8016 0.0529 O.3 1 <0> -1.1287 24 O5 4.8912 -7.6599 2.2866 O.3 1 <0> -1.0901 25 P2 5.6132 -8.5476 3.4192 P.3 1 <0> 2.2107 26 O6 4.5494 -9.4498 4.1326 O.2 1 <0> -1.1920 27 O7 6.7053 -9.4537 2.7552 O.3 1 <0> -1.2036 28 O8 6.2875 -7.6034 4.4719 O.3 1 <0> -1.2031 29 O9 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5288 30 O10 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5406 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8245 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1963 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2241 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0714 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0655 36 H9 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3729 37 H10 0.5081 -2.6999 -3.3052 H 1 <0> 0.3801 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4037 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4187 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC01531619 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2098 1.4834 0.0216 C.3 1 <0> -0.1202 2 C2 -0.1389 -0.0218 -0.0022 C.2 1 <0> -0.1327 3 C3 0.0741 -0.6851 1.1072 C.2 1 <0> -0.1609 4 C4 0.1289 0.0463 2.4237 C.3 1 <0> -0.0729 5 C5 -0.8633 -0.5645 3.3794 C.2 1 <0> -0.1370 6 C6 -0.4488 -1.0612 4.5399 C.2 1 <0> -0.1103 7 C7 -1.4142 -1.7983 5.4320 C.3 1 <0> -0.1181 8 C8 0.9526 -0.8916 4.9541 C.2 1 <0> -0.1276 9 C9 1.3926 -1.4746 6.0640 C.2 1 <0> -0.1827 10 C10 -0.3131 -0.7639 -1.3022 C.3 1 <0> -0.1185 11 H1 0.6974 1.8827 0.4752 H 1 <0> 0.0655 12 H2 -0.3021 1.8589 -0.9975 H 1 <0> 0.0607 13 H3 -1.0758 1.7972 0.6042 H 1 <0> 0.0668 14 H4 0.2104 -1.7560 1.0783 H 1 <0> 0.1081 15 H5 1.1324 -0.0331 2.8419 H 1 <0> 0.0800 16 H6 -0.1171 1.0964 2.2664 H 1 <0> 0.0792 17 H7 -1.9114 -0.5986 3.1209 H 1 <0> 0.1126 18 H8 -1.4026 -2.8591 5.1818 H 1 <0> 0.0681 19 H9 -1.1194 -1.6672 6.4731 H 1 <0> 0.0645 20 H10 -2.4189 -1.4015 5.2862 H 1 <0> 0.0643 21 H11 1.6239 -0.2932 4.3559 H 1 <0> 0.1182 22 H12 0.7214 -2.0730 6.6622 H 1 <0> 0.1010 23 H13 2.4214 -1.3501 6.3681 H 1 <0> 0.1008 24 H14 0.6580 -0.8925 -1.7801 H 1 <0> 0.0657 25 H15 -0.7540 -1.7413 -1.1064 H 1 <0> 0.0619 26 H16 -0.9694 -0.1946 -1.9604 H 1 <0> 0.0637 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 2 13 5 17 1 14 6 7 1 15 6 8 1 16 7 18 1 17 7 19 1 18 7 20 1 19 8 9 2 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 @MOLECULE ZINC12496833 50 50 0 0 0 SMALL USER_CHARGES (2E,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 6.1452 0.0177 1.9137 C.3 1 <0> -0.1249 2 C2 7.2829 0.0174 0.9255 C.2 1 <0> -0.1625 3 C3 7.1676 0.7654 -0.1588 C.2 1 <0> -0.0597 4 C4 8.2162 0.8469 -1.2298 C.3 1 <0> -0.0224 5 C5 9.5538 0.3255 -0.6954 C.3 1 <0> -0.1068 6 C6 9.3133 -1.0403 -0.0407 C.3 1 <0> -0.1143 7 C7 8.4829 -0.8323 1.2274 C.3 1 <0> 0.1489 8 H1 9.0944 -0.3387 1.9828 H 1 <0> 0.0595 9 O1 8.0521 -2.1018 1.7221 O.3 1 <0> -0.5625 10 C8 7.7811 0.0046 -2.4307 C.3 1 <0> -0.1383 11 C9 8.3812 2.3033 -1.6684 C.3 1 <0> -0.1414 12 C10 5.9842 1.5292 -0.3218 C.2 1 <0> -0.1409 13 C11 4.7732 0.9136 -0.3232 C.2 1 <0> -0.0839 14 C12 3.6076 1.6551 -0.5870 C.2 1 <0> -0.1265 15 C13 2.3917 1.0370 -0.5885 C.2 1 <0> -0.0814 16 C14 1.2290 1.7768 -0.8516 C.2 1 <0> -0.1693 17 C15 0.0117 1.1579 -0.8531 C.2 1 <0> -0.0616 18 C16 -1.1587 1.9128 -1.0212 C.2 1 <0> -0.1031 19 C17 -2.3788 1.3153 -0.9006 C.2 1 <0> -0.1369 20 C18 -3.5530 2.0524 -1.1560 C.2 1 <0> 0.4638 21 O2 -3.4767 3.1914 -1.5797 O.co2 1 <0> -0.6259 22 C19 -1.0679 3.3840 -1.3350 C.3 1 <0> -0.0956 23 C20 3.7021 3.1327 -0.8681 C.3 1 <0> -0.1185 24 H2 5.4665 -0.8045 1.6867 H 1 <0> 0.0680 25 H3 6.5399 -0.1050 2.9223 H 1 <0> 0.0528 26 H4 5.6062 0.9627 1.8470 H 1 <0> 0.0764 27 H5 9.9534 1.0203 0.0433 H 1 <0> 0.0663 28 H6 10.2615 0.2180 -1.5174 H 1 <0> 0.0721 29 H7 10.2692 -1.4956 0.2181 H 1 <0> 0.0692 30 H8 8.7731 -1.6897 -0.7297 H 1 <0> 0.0768 31 H9 7.5265 -2.0506 2.5321 H 1 <0> 0.3763 32 H10 6.8353 0.3843 -2.8172 H 1 <0> 0.0591 33 H11 8.5414 0.0625 -3.2096 H 1 <0> 0.0567 34 H12 7.6567 -1.0330 -2.1208 H 1 <0> 0.0572 35 H13 8.7610 2.8932 -0.8341 H 1 <0> 0.0549 36 H14 9.0842 2.3550 -2.4997 H 1 <0> 0.0563 37 H15 7.4159 2.6994 -1.9837 H 1 <0> 0.0611 38 H16 6.0456 2.6004 -0.4448 H 1 <0> 0.1205 39 H17 4.7054 -0.1453 -0.1218 H 1 <0> 0.1118 40 H18 2.3239 -0.0219 -0.3871 H 1 <0> 0.1102 41 H19 1.2967 2.8356 -1.0531 H 1 <0> 0.1266 42 H20 -0.0497 0.0868 -0.7293 H 1 <0> 0.1120 43 H21 -2.4454 0.2774 -0.6095 H 1 <0> 0.1060 44 H22 -0.0213 3.6685 -1.4432 H 1 <0> 0.0367 45 H23 -1.5986 3.5907 -2.2644 H 1 <0> 0.0865 46 H24 -1.5183 3.9569 -0.5244 H 1 <0> 0.0649 47 H25 3.6233 3.6863 0.0675 H 1 <0> 0.0649 48 H26 4.6595 3.3521 -1.3406 H 1 <0> 0.0612 49 H27 2.8918 3.4283 -1.5345 H 1 <0> 0.0684 50 O3 -4.7624 1.4954 -0.9307 O.co2 1 <0> -0.7684 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 1 16 6 29 1 17 6 30 1 18 7 8 1 19 7 9 1 20 9 31 1 21 10 32 1 22 10 33 1 23 10 34 1 24 11 35 1 25 11 36 1 26 11 37 1 27 12 13 2 28 12 38 1 29 13 14 1 30 13 39 1 31 14 15 2 32 14 23 1 33 15 16 1 34 15 40 1 35 16 17 2 36 16 41 1 37 17 18 1 38 17 42 1 39 18 19 2 40 18 22 1 41 19 20 1 42 19 43 1 43 20 21 2 44 20 50 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @MOLECULE ZINC01591604 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4705 0.0101 C.3 1 <0> -0.0088 2 C2 1.4558 1.8301 -0.0020 C.2 1 <0> 0.4948 3 O1 1.9410 2.9434 -0.0007 O.2 1 <0> -0.4632 4 N1 2.1085 0.6624 -0.0145 N.2 1 <0> -0.6342 5 C3 1.3007 -0.3597 -0.0123 C.2 1 <0> 0.4307 6 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.7120 7 H1 -0.4988 1.8448 0.9139 H 1 <0> 0.1226 8 H2 -0.5159 1.8544 -0.8802 H 1 <0> 0.1226 9 H3 1.6377 -1.3858 -0.0217 H 1 <0> 0.2139 10 H4 -0.7651 -0.5977 0.0066 H 1 <0> 0.4336 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 10 1 @MOLECULE ZINC04655377 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9893 1.9424 -0.4931 C.3 1 <0> -0.1538 2 C2 -0.9046 0.4243 -0.6644 C.3 1 <0> -0.1263 3 C3 -2.2429 -0.2080 -0.2770 C.3 1 <0> -0.1210 4 C4 -2.1583 -1.7260 -0.4483 C.3 1 <0> -0.1151 5 C5 -3.4966 -2.3584 -0.0609 C.3 1 <0> -0.1014 6 C6 -3.4132 -3.8536 -0.2296 C.2 1 <0> -0.1621 7 C7 -3.7491 -4.6441 0.7596 C.2 1 <0> -0.1496 8 C8 -4.3692 -4.0686 2.0067 C.3 1 <0> -0.0849 9 C9 -5.6645 -4.7814 2.2985 C.2 1 <0> -0.1509 10 C10 -5.8756 -5.2973 3.4840 C.2 1 <0> -0.1491 11 C11 -4.8978 -5.0420 4.6019 C.3 1 <0> -0.0930 12 C12 -5.6331 -4.4912 5.7965 C.2 1 <0> -0.1081 13 C13 -5.5254 -5.0945 6.9835 C.2 1 <0> -0.1523 14 C14 -4.5816 -6.1957 7.1604 C.2 1 <0> -0.0382 15 C15 -4.5448 -6.8761 8.3344 C.2 1 <0> -0.2327 16 C16 -3.6353 -7.9372 8.5049 C.2 1 <0> 0.3735 17 O1 -2.8835 -8.2438 7.6014 O.2 1 <0> -0.4579 18 C17 -3.5945 -8.6925 9.8082 C.3 1 <0> -0.1687 19 C18 -2.5272 -9.7861 9.7307 C.3 1 <0> -0.0842 20 C19 -2.4858 -10.5530 11.0540 C.3 1 <0> -0.1841 21 C20 -1.4346 -11.6301 10.9776 C.2 1 <0> 0.4875 22 O2 -0.7793 -11.7713 9.9592 O.co2 1 <0> -0.6964 23 O3 -1.2394 -12.3604 11.9342 O.co2 1 <0> -0.7102 24 H1 -0.0359 2.3929 -0.7691 H 1 <0> 0.0529 25 H2 -1.7769 2.3371 -1.1349 H 1 <0> 0.0526 26 H3 -1.2154 2.1787 0.5467 H 1 <0> 0.0536 27 H4 -0.6786 0.1880 -1.7041 H 1 <0> 0.0601 28 H5 -0.1170 0.0297 -0.0225 H 1 <0> 0.0613 29 H6 -2.4690 0.0283 0.7628 H 1 <0> 0.0613 30 H7 -3.0306 0.1867 -0.9188 H 1 <0> 0.0604 31 H8 -1.9322 -1.9623 -1.4880 H 1 <0> 0.0611 32 H9 -1.3706 -2.1207 0.1936 H 1 <0> 0.0629 33 H10 -3.7226 -2.1221 0.9789 H 1 <0> 0.0758 34 H11 -4.2842 -1.9637 -0.7027 H 1 <0> 0.0674 35 H12 -3.0765 -4.2734 -1.1659 H 1 <0> 0.1083 36 H13 -3.5817 -5.7081 0.6812 H 1 <0> 0.1100 37 H14 -3.6857 -4.1991 2.8457 H 1 <0> 0.0845 38 H15 -4.5643 -3.0065 1.8587 H 1 <0> 0.0839 39 H16 -6.4188 -4.8669 1.5303 H 1 <0> 0.1104 40 H17 -6.7504 -5.9057 3.6602 H 1 <0> 0.1121 41 H18 -4.4073 -5.9760 4.8761 H 1 <0> 0.0870 42 H19 -4.1491 -4.3216 4.2723 H 1 <0> 0.0902 43 H20 -6.2472 -3.6088 5.6929 H 1 <0> 0.1193 44 H21 -6.1360 -4.7682 7.8124 H 1 <0> 0.1227 45 H22 -3.9131 -6.4683 6.3571 H 1 <0> 0.1331 46 H23 -5.2132 -6.6035 9.1377 H 1 <0> 0.1292 47 H24 -3.3524 -8.0054 10.6190 H 1 <0> 0.0904 48 H25 -4.5674 -9.1470 9.9954 H 1 <0> 0.0903 49 H26 -2.7693 -10.4732 8.9200 H 1 <0> 0.0636 50 H27 -1.5543 -9.3317 9.5435 H 1 <0> 0.0636 51 H28 -2.2437 -9.8659 11.8647 H 1 <0> 0.0553 52 H29 -3.4587 -11.0075 11.2412 H 1 <0> 0.0552 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 2 25 9 39 1 26 10 11 1 27 10 40 1 28 11 12 1 29 11 41 1 30 11 42 1 31 12 13 2 32 12 43 1 33 13 14 1 34 13 44 1 35 14 15 2 36 14 45 1 37 15 16 1 38 15 46 1 39 16 17 2 40 16 18 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 20 1 45 19 49 1 46 19 50 1 47 20 21 1 48 20 51 1 49 20 52 1 50 21 22 2 51 21 23 1 @MOLECULE ZINC19418771 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3841 0.0097 C.ar 1 <0> -0.0947 2 C2 1.1495 2.0961 0.0023 C.ar 1 <0> -0.1875 3 C3 2.3732 1.4236 -0.0129 C.ar 1 <0> -0.1564 4 C4 3.6496 2.1565 -0.0206 C.2 1 <0> 0.4085 5 C5 4.8521 1.3969 -0.0357 C.2 1 <0> -0.3311 6 C6 4.7960 0.0411 -0.0425 C.2 1 <0> 0.1454 7 N1 3.6125 -0.6386 -0.0354 N.pl3 1 <0> -0.5529 8 C7 2.4041 0.0170 -0.0207 C.ar 1 <0> 0.0641 9 C8 1.1997 -0.6924 -0.0135 C.ar 1 <0> 0.2459 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2742 11 O1 1.2069 -2.0519 -0.0212 O.3 1 <0> -0.7339 12 C10 6.0626 -0.7275 -0.0588 C.2 1 <0> 0.5259 13 O2 7.1341 -0.1397 -0.0658 O.co2 1 <0> -0.6676 14 O3 6.0360 -1.9493 -0.0652 O.co2 1 <0> -0.6799 15 O4 3.6753 3.3753 -0.0146 O.2 1 <0> -0.5623 16 H1 -0.9621 1.9061 0.0260 H 1 <0> 0.0906 17 H2 1.1248 3.1758 0.0080 H 1 <0> 0.1040 18 H3 5.8085 1.8986 -0.0421 H 1 <0> 0.1379 19 H4 -0.9290 -0.5513 0.0079 H 1 <0> 0.0953 20 H5 3.6242 -1.6085 -0.0411 H 1 <0> 0.4229 @BOND 1 1 10 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 8 ar 7 3 4 1 8 4 5 1 9 4 15 2 10 5 6 2 11 5 18 1 12 6 7 1 13 6 12 1 14 7 8 1 15 7 20 1 16 8 9 ar 17 9 10 ar 18 9 11 1 19 10 19 1 20 12 13 2 21 12 14 1 @MOLECULE ZINC14684428 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5406 0.0105 C.3 1 <0> -0.1350 2 C2 1.4904 1.8764 -0.0021 C.3 1 <0> -0.1587 3 C3 2.1475 0.6541 0.6002 C.2 1 <0> 0.5160 4 O1 3.2823 0.6144 1.0264 O.2 1 <0> -0.5348 5 N1 1.2905 -0.3814 0.5948 N.am 1 <0> -0.7356 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0983 7 H1 -0.4952 1.9193 0.9148 H 1 <0> 0.0833 8 H2 -0.5124 1.9289 -0.8804 H 1 <0> 0.0924 9 H3 1.8381 2.0322 -1.0234 H 1 <0> 0.1056 10 H4 1.6904 2.7569 0.6085 H 1 <0> 0.1031 11 H5 1.4972 -1.2647 0.9385 H 1 <0> 0.4108 12 H6 -0.8187 -0.3957 0.6029 H 1 <0> 0.0811 13 H7 -0.0665 -0.3766 -1.0200 H 1 <0> 0.0735 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE ZINC34194041 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3223 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4651 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0285 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1219 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0121 6 H2 1.3207 2.2164 2.1407 H 1 <0> 0.0947 7 C4 2.6561 3.6197 1.2455 C.2 1 <0> 0.4761 8 O2 2.6408 4.8358 1.1601 O.co2 1 <0> -0.6878 9 O3 3.7190 3.0275 1.3242 O.co2 1 <0> -0.6747 10 O4 0.2628 3.7622 1.2691 O.3 1 <0> -0.5552 11 O5 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5225 12 H3 -0.9568 1.7306 0.0160 H 1 <0> 0.0993 13 H4 0.2356 4.3574 0.5074 H 1 <0> 0.3752 14 H5 2.4062 0.4657 0.7467 H 1 <0> 0.3752 @BOND 1 1 2 2 2 1 3 1 3 1 12 1 4 3 4 1 5 3 5 1 6 3 11 1 7 5 6 1 8 5 7 1 9 5 10 1 10 7 8 2 11 7 9 1 12 10 13 1 13 11 14 1 @MOLECULE ZINC04655397 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2820 1.1729 0.4783 C.3 1 <0> -0.1536 2 C2 0.2436 -0.3541 0.3908 C.3 1 <0> -0.1262 3 C3 -1.2113 -0.8270 0.3649 C.3 1 <0> -0.1204 4 C4 -1.2497 -2.3540 0.2774 C.3 1 <0> -0.1182 5 C5 -2.7046 -2.8269 0.2515 C.3 1 <0> -0.1450 6 C6 -2.7430 -4.3539 0.1641 C.3 1 <0> 0.1361 7 H1 -2.1623 -4.7794 0.9824 H 1 <0> 0.1068 8 C7 -4.1705 -4.8269 0.2621 C.2 1 <0> -0.1977 9 C8 -4.6792 -5.6051 -0.6871 C.2 1 <0> -0.1162 10 C9 -6.0728 -6.0668 -0.5914 C.2 1 <0> -0.1490 11 C10 -6.6107 -6.7661 -1.5850 C.2 1 <0> -0.1281 12 C11 -5.7563 -7.2053 -2.7461 C.3 1 <0> -0.1038 13 C12 -5.8890 -8.7180 -2.9333 C.3 1 <0> -0.1142 14 C13 -5.0215 -9.1640 -4.1121 C.3 1 <0> -0.1190 15 C14 -5.1542 -10.6767 -4.2993 C.3 1 <0> -0.1192 16 C15 -4.2867 -11.1227 -5.4781 C.3 1 <0> -0.1205 17 C16 -4.4194 -12.6354 -5.6654 C.3 1 <0> -0.0936 18 C17 -3.5519 -13.0814 -6.8442 C.3 1 <0> -0.1839 19 C18 -3.6826 -14.5713 -7.0286 C.2 1 <0> 0.4872 20 O1 -4.4027 -15.2167 -6.2860 O.co2 1 <0> -0.7001 21 O2 -3.0681 -15.1314 -7.9204 O.co2 1 <0> -0.7102 22 O3 -2.1868 -4.7738 -1.0835 O.3 1 <0> -0.5567 23 H2 1.3185 1.5098 0.4967 H 1 <0> 0.0530 24 H3 -0.2232 1.5993 -0.3884 H 1 <0> 0.0530 25 H4 -0.2218 1.4975 1.3887 H 1 <0> 0.0525 26 H5 0.7474 -0.6787 -0.5196 H 1 <0> 0.0616 27 H6 0.7488 -0.7805 1.2575 H 1 <0> 0.0605 28 H7 -1.7151 -0.5024 1.2753 H 1 <0> 0.0593 29 H8 -1.7165 -0.4006 -0.5018 H 1 <0> 0.0600 30 H9 -0.7459 -2.6786 -0.6330 H 1 <0> 0.0693 31 H10 -0.7445 -2.7804 1.1441 H 1 <0> 0.0613 32 H11 -3.2084 -2.5023 1.1619 H 1 <0> 0.0713 33 H12 -3.2098 -2.4005 -0.6151 H 1 <0> 0.0659 34 H13 -4.7801 -4.5333 1.1039 H 1 <0> 0.1148 35 H14 -4.0697 -5.8987 -1.5290 H 1 <0> 0.1270 36 H15 -6.6586 -5.8374 0.2864 H 1 <0> 0.1107 37 H16 -7.6602 -7.0196 -1.5605 H 1 <0> 0.1127 38 H17 -6.0855 -6.6968 -3.6522 H 1 <0> 0.0717 39 H18 -4.7147 -6.9539 -2.5463 H 1 <0> 0.0747 40 H19 -5.5598 -9.2266 -2.0271 H 1 <0> 0.0621 41 H20 -6.9306 -8.9695 -3.1331 H 1 <0> 0.0617 42 H21 -5.3507 -8.6555 -5.0183 H 1 <0> 0.0594 43 H22 -3.9799 -8.9126 -3.9123 H 1 <0> 0.0599 44 H23 -4.8250 -11.1852 -3.3932 H 1 <0> 0.0598 45 H24 -6.1958 -10.9281 -4.4991 H 1 <0> 0.0595 46 H25 -4.6159 -10.6142 -6.3843 H 1 <0> 0.0537 47 H26 -3.2451 -10.8713 -5.2784 H 1 <0> 0.0541 48 H27 -4.0902 -13.1439 -4.7592 H 1 <0> 0.0571 49 H28 -5.4610 -12.8868 -5.8651 H 1 <0> 0.0569 50 H29 -3.8811 -12.5729 -7.7504 H 1 <0> 0.0540 51 H30 -2.5103 -12.8299 -6.6444 H 1 <0> 0.0542 52 H31 -2.6545 -4.4318 -1.8577 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 22 1 20 8 9 2 21 8 34 1 22 9 10 1 23 9 35 1 24 10 11 2 25 10 36 1 26 11 12 1 27 11 37 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 21 1 51 22 52 1 @MOLECULE ZINC30724499 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1187 1.5815 -0.4724 C.ar 1 <0> -0.1330 2 C2 1.3303 2.1543 -0.8184 C.ar 1 <0> -0.1413 3 C3 2.4987 1.4330 -0.6933 C.ar 1 <0> -0.0215 4 C4 2.4573 0.1190 -0.2154 C.ar 1 <0> 0.0013 5 C5 1.2287 -0.4526 0.1322 C.ar 1 <0> -0.1246 6 C6 0.0693 0.2819 0.0013 C.ar 1 <0> -0.1430 7 C7 3.6990 -0.6577 -0.0793 C.2 1 <0> -0.2022 8 C8 4.8030 -0.0815 0.4503 C.2 1 <0> 0.0436 9 C9 4.7071 1.2308 1.0935 C.2 1 <0> 0.4926 10 O1 3.6108 1.7464 1.2725 O.co2 1 <0> -0.6426 11 O2 5.7232 1.8126 1.4524 O.co2 1 <0> -0.6870 12 O3 6.0013 -0.7209 0.3854 O.3 1 <0> -0.4886 13 H1 -0.7925 2.1532 -0.5683 H 1 <0> 0.1060 14 H2 1.3605 3.1688 -1.1876 H 1 <0> 0.1083 15 H3 3.4433 1.8812 -0.9641 H 1 <0> 0.1079 16 H4 1.1885 -1.4666 0.5016 H 1 <0> 0.1091 17 H5 -0.8801 -0.1579 0.2691 H 1 <0> 0.1074 18 H6 3.7296 -1.6879 -0.4021 H 1 <0> 0.1107 19 H7 6.7306 -0.2316 0.7902 H 1 <0> 0.3970 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 2 14 7 18 1 15 8 9 1 16 8 12 1 17 9 10 2 18 9 11 1 19 12 19 1 @MOLECULE ZINC34194043 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3277 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4635 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0253 4 H1 1.3381 2.5972 0.8933 H 1 <0> 0.1373 5 C3 1.3376 2.8619 -1.2447 C.3 1 <0> 0.0085 6 H2 0.5529 3.6164 -1.1895 H 1 <0> 0.1077 7 C4 2.6817 3.5395 -1.3173 C.2 1 <0> 0.4840 8 O2 3.4454 3.2822 -2.2323 O.co2 1 <0> -0.6816 9 O3 3.0055 4.3449 -0.4612 O.co2 1 <0> -0.6901 10 O4 1.1452 2.0590 -2.4110 O.3 1 <0> -0.5572 11 O5 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5358 12 H3 -0.9568 1.7306 0.0160 H 1 <0> 0.0955 13 H4 1.8088 1.3649 -2.5246 H 1 <0> 0.3711 14 H5 2.3916 0.4739 -0.7833 H 1 <0> 0.3712 @BOND 1 1 2 2 2 1 3 1 3 1 12 1 4 3 4 1 5 3 5 1 6 3 11 1 7 5 6 1 8 5 7 1 9 5 10 1 10 7 8 2 11 7 9 1 12 10 13 1 13 11 14 1 @MOLECULE ZINC08437621 65 64 0 0 0 SMALL USER_CHARGES 2-dimethylaminooctadec-4-ene-1,3-diol @ATOM 1 C1 -5.0773 2.6165 -12.5353 C.3 1 <0> -0.1548 2 C2 -4.1657 1.9600 -11.4966 C.3 1 <0> -0.1261 3 C3 -4.4720 2.5358 -10.1125 C.3 1 <0> -0.1215 4 C4 -3.5604 1.8794 -9.0738 C.3 1 <0> -0.1211 5 C5 -3.8668 2.4552 -7.6898 C.3 1 <0> -0.1209 6 C6 -2.9552 1.7987 -6.6511 C.3 1 <0> -0.1206 7 C7 -3.2615 2.3745 -5.2671 C.3 1 <0> -0.1210 8 C8 -2.3499 1.7180 -4.2284 C.3 1 <0> -0.1205 9 C9 -2.6562 2.2939 -2.8444 C.3 1 <0> -0.1214 10 C10 -1.7446 1.6374 -1.8057 C.3 1 <0> -0.1202 11 C11 -2.0510 2.2132 -0.4217 C.3 1 <0> -0.1222 12 C12 -1.1394 1.5567 0.6170 C.3 1 <0> -0.1152 13 C13 -1.4457 2.1325 2.0010 C.3 1 <0> -0.1061 14 C14 -0.5478 1.4859 3.0241 C.2 1 <0> -0.0765 15 C15 0.2016 2.2286 3.8006 C.2 1 <0> -0.2740 16 C16 1.0995 1.5820 4.8237 C.3 1 <0> 0.1387 17 H1 0.7661 1.8559 5.8246 H 1 <0> 0.1325 18 C17 2.5375 2.0617 4.6161 C.3 1 <0> 0.0018 19 H2 2.8643 1.8047 3.6085 H 1 <0> 0.1451 20 C18 3.4534 1.3846 5.6376 C.3 1 <0> 0.0623 21 O1 2.9346 1.5909 6.9530 O.3 1 <0> -0.5695 22 C19 2.3199 3.8909 6.1875 C.3 1 <0> -0.0444 23 C20 3.8965 4.0487 4.3566 C.3 1 <0> -0.0463 24 O2 1.0451 0.1617 4.6755 O.3 1 <0> -0.5273 25 H3 -6.1187 2.4184 -12.2817 H 1 <0> 0.0537 26 H4 -4.9035 3.6925 -12.5428 H 1 <0> 0.0534 27 H5 -4.8590 2.2063 -13.5213 H 1 <0> 0.0544 28 H6 -3.1243 2.1581 -11.7501 H 1 <0> 0.0602 29 H7 -4.3394 0.8840 -11.4890 H 1 <0> 0.0605 30 H8 -5.5134 2.3377 -9.8590 H 1 <0> 0.0609 31 H9 -4.2983 3.6119 -10.1201 H 1 <0> 0.0605 32 H10 -2.5190 2.0775 -9.3274 H 1 <0> 0.0604 33 H11 -3.7342 0.8033 -9.0663 H 1 <0> 0.0608 34 H12 -4.9082 2.2571 -7.4363 H 1 <0> 0.0609 35 H13 -3.6930 3.5312 -7.6974 H 1 <0> 0.0604 36 H14 -1.9137 1.9968 -6.9047 H 1 <0> 0.0601 37 H15 -3.1289 0.7227 -6.6435 H 1 <0> 0.0609 38 H16 -4.3029 2.1764 -5.0135 H 1 <0> 0.0612 39 H17 -3.0878 3.4506 -5.2747 H 1 <0> 0.0603 40 H18 -1.3085 1.9161 -4.4820 H 1 <0> 0.0599 41 H19 -2.5236 0.6420 -4.2208 H 1 <0> 0.0612 42 H20 -3.6976 2.0957 -2.5908 H 1 <0> 0.0622 43 H21 -2.4825 3.3699 -2.8520 H 1 <0> 0.0605 44 H22 -0.7032 1.8355 -2.0593 H 1 <0> 0.0599 45 H23 -1.9184 0.5613 -1.7981 H 1 <0> 0.0626 46 H24 -3.0924 2.0151 -0.1681 H 1 <0> 0.0652 47 H25 -1.8772 3.2892 -0.4293 H 1 <0> 0.0616 48 H26 -1.3131 0.4807 0.6246 H 1 <0> 0.0678 49 H27 -0.0979 1.7548 0.3634 H 1 <0> 0.0611 50 H28 -1.2720 3.2086 1.9935 H 1 <0> 0.0700 51 H29 -2.4871 1.9344 2.2546 H 1 <0> 0.0867 52 H30 -0.5222 0.4102 3.1172 H 1 <0> 0.1268 53 H31 0.1760 3.3043 3.7075 H 1 <0> 0.1164 54 H32 3.5021 0.3157 5.4298 H 1 <0> 0.0978 55 H33 4.4531 1.8138 5.5699 H 1 <0> 0.0702 56 H34 3.4662 1.1880 7.6532 H 1 <0> 0.4041 57 H35 3.1314 3.5416 6.8258 H 1 <0> 0.1404 58 H36 2.2379 4.9751 6.2644 H 1 <0> 0.1138 59 H37 1.3838 3.4322 6.5061 H 1 <0> 0.1220 60 H38 4.0461 3.8189 3.3016 H 1 <0> 0.1209 61 H39 3.9144 5.1292 4.4991 H 1 <0> 0.1259 62 H40 4.6923 3.5914 4.9445 H 1 <0> 0.1225 63 H41 1.2855 -0.1511 3.7926 H 1 <0> 0.3840 64 N1 2.5778 3.5303 4.7774 N.4 1 <0> -0.3900 65 H42 1.8504 3.9508 4.1873 H 1 <0> 0.4272 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 1 36 12 48 1 37 12 49 1 38 13 14 1 39 13 50 1 40 13 51 1 41 14 15 2 42 14 52 1 43 15 16 1 44 15 53 1 45 16 17 1 46 16 18 1 47 16 24 1 48 18 19 1 49 18 20 1 50 18 64 1 51 20 21 1 52 20 54 1 53 20 55 1 54 21 56 1 55 22 57 1 56 22 58 1 57 22 59 1 58 22 64 1 59 23 60 1 60 23 61 1 61 23 62 1 62 23 64 1 63 24 63 1 64 64 65 1 @MOLECULE ZINC00037856 21 22 0 0 0 SMALL USER_CHARGES 1-hydroxynaphthalene-2-carboxylic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1213 2 C2 -1.2338 1.7454 0.0174 C.ar 1 <0> -0.1372 3 C3 -1.2856 3.1064 0.0301 C.ar 1 <0> -0.0886 4 C4 -0.0929 3.8476 0.0226 C.ar 1 <0> -0.0860 5 C5 1.1496 3.1671 0.0076 C.ar 1 <0> -0.0353 6 C6 1.1634 1.7628 0.0004 C.ar 1 <0> -0.1122 7 C7 2.3500 3.9039 -0.0004 C.ar 1 <0> -0.1494 8 C8 2.3190 5.2594 0.0063 C.ar 1 <0> -0.0493 9 C9 1.0952 5.9548 0.0212 C.ar 1 <0> -0.1400 10 C10 -0.1115 5.2572 0.0294 C.ar 1 <0> 0.1431 11 O1 -1.2889 5.9262 0.0434 O.3 1 <0> -0.4680 12 C11 1.0897 7.4266 0.0286 C.2 1 <0> 0.4876 13 O2 0.0350 8.0303 0.0419 O.co2 1 <0> -0.6140 14 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1167 15 H2 -2.1525 1.1775 0.0191 H 1 <0> 0.1174 16 H3 -2.2392 3.6130 0.0415 H 1 <0> 0.1271 17 H4 2.1027 1.2298 -0.0107 H 1 <0> 0.1232 18 H5 3.2984 3.3873 -0.0118 H 1 <0> 0.1236 19 H6 3.2462 5.8132 0.0004 H 1 <0> 0.1359 20 H7 -1.6228 6.1163 0.9307 H 1 <0> 0.3849 21 O3 2.2545 8.1048 0.0207 O.co2 1 <0> -0.7579 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 17 1 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 12 1 19 10 11 1 20 11 20 1 21 12 13 2 22 12 21 1 @MOLECULE ZINC00392003 15 15 0 0 0 SMALL USER_CHARGES 2-hydroxycyclohepta-2,4,6-trien-1-one @ATOM 1 C1 0.0353 -3.0427 -0.7067 C.2 1 <0> -0.1093 2 C2 0.0132 -1.9572 -1.5575 C.2 1 <0> -0.0788 3 C3 -0.0071 -0.6008 -1.2445 C.2 1 <0> -0.0948 4 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0584 5 C5 0.0227 -0.6300 1.2743 C.2 1 <0> 0.3624 6 O1 0.0220 0.1211 2.2402 O.2 1 <0> -0.4896 7 C6 0.0432 -2.0056 1.5652 C.2 1 <0> -0.1820 8 C7 0.0487 -3.0652 0.6858 C.2 1 <0> -0.0442 9 O2 -0.0163 1.3507 0.0095 O.3 1 <0> -0.4849 10 H1 0.0437 -4.0098 -1.1873 H 1 <0> 0.1299 11 H2 0.0059 -2.1919 -2.6116 H 1 <0> 0.1319 12 H3 -0.0276 0.0743 -2.0872 H 1 <0> 0.1353 13 H4 0.0569 -2.2644 2.6137 H 1 <0> 0.1393 14 H5 0.0661 -4.0463 1.1369 H 1 <0> 0.1301 15 H6 0.8616 1.7560 0.0033 H 1 <0> 0.3965 @BOND 1 1 8 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 12 1 8 4 5 1 9 4 9 1 10 5 6 2 11 5 7 1 12 7 8 2 13 7 13 1 14 8 14 1 15 9 15 1 @MOLECULE ZINC16343334 72 74 0 0 0 SMALL USER_CHARGES (1S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol @ATOM 1 C1 3.0714 7.2022 1.3359 C.3 1 <0> -0.1233 2 C2 3.7080 6.4361 0.2051 C.2 1 <0> -0.1236 3 C3 2.9379 5.6572 -0.5292 C.2 1 <0> -0.0827 4 C4 3.4376 4.8418 -1.6861 C.3 1 <0> -0.1066 5 C5 4.9599 4.7164 -1.6253 C.3 1 <0> 0.1080 6 H1 5.2380 4.0728 -0.7907 H 1 <0> 0.0568 7 C6 5.5593 6.1131 -1.4208 C.3 1 <0> -0.1129 8 C7 5.1824 6.6035 -0.0214 C.3 1 <0> -0.0774 9 O1 5.4496 4.1578 -2.8461 O.3 1 <0> -0.5666 10 C8 1.5144 5.5787 -0.1929 C.2 1 <0> -0.1155 11 C9 0.9912 4.4207 0.2598 C.2 1 <0> -0.1106 12 C10 1.8672 3.2800 0.5367 C.2 1 <0> -0.0789 13 C11 2.8871 3.4046 1.3839 C.2 1 <0> -0.1367 14 C12 3.8349 2.3146 1.7793 C.3 1 <0> -0.0850 15 C13 3.5835 1.0077 1.0101 C.3 1 <0> -0.1071 16 C14 2.0813 0.8651 0.8689 C.3 1 <0> -0.0543 17 C15 1.6271 1.9697 -0.1250 C.3 1 <0> -0.0504 18 H2 2.2067 1.9014 -1.0456 H 1 <0> 0.0765 19 C16 0.1772 1.5641 -0.3924 C.3 1 <0> -0.1121 20 C17 0.2752 0.0192 -0.5384 C.3 1 <0> -0.1200 21 C18 1.5515 -0.4114 0.2296 C.3 1 <0> -0.0711 22 H3 2.2879 -0.8225 -0.4609 H 1 <0> 0.0700 23 C19 1.2015 -1.4410 1.3059 C.3 1 <0> -0.0834 24 H4 0.4734 -1.0131 1.9950 H 1 <0> 0.0749 25 C20 2.4671 -1.8251 2.0750 C.3 1 <0> -0.1559 26 C21 0.6079 -2.6871 0.6458 C.3 1 <0> -0.1167 27 C22 0.1433 -3.6648 1.7271 C.3 1 <0> -0.1219 28 C23 -0.4503 -4.9109 1.0671 C.3 1 <0> -0.1151 29 C24 -0.9149 -5.8886 2.1484 C.3 1 <0> -0.0982 30 C25 -1.6204 -7.0771 1.4923 C.3 1 <0> -0.1490 31 C26 0.2961 -6.3874 2.9392 C.3 1 <0> -0.1493 32 C27 1.4095 1.0818 2.2263 C.3 1 <0> -0.1535 33 H5 1.9923 7.0498 1.3160 H 1 <0> 0.0674 34 H6 3.4711 6.8470 2.2857 H 1 <0> 0.0639 35 H7 3.2905 8.2641 1.2239 H 1 <0> 0.0632 36 H8 2.9896 3.8489 -1.6486 H 1 <0> 0.0765 37 H9 3.1555 5.3284 -2.6197 H 1 <0> 0.0775 38 H10 5.1580 6.7968 -2.1689 H 1 <0> 0.0701 39 H11 6.6444 6.0660 -1.5124 H 1 <0> 0.0733 40 H12 5.4455 7.6569 0.0754 H 1 <0> 0.0779 41 H13 5.7302 6.0264 0.7235 H 1 <0> 0.0745 42 H14 5.0549 3.3052 -3.0747 H 1 <0> 0.3772 43 H15 0.8838 6.4480 -0.3074 H 1 <0> 0.1186 44 H16 -0.0737 4.3347 0.4181 H 1 <0> 0.1181 45 H17 3.0448 4.3780 1.8245 H 1 <0> 0.1011 46 H18 4.8549 2.6470 1.5862 H 1 <0> 0.0676 47 H19 3.7239 2.1206 2.8462 H 1 <0> 0.0728 48 H20 3.9872 0.1630 1.5683 H 1 <0> 0.0703 49 H21 4.0470 1.0604 0.0250 H 1 <0> 0.0612 50 H22 -0.1869 2.0171 -1.3145 H 1 <0> 0.0628 51 H23 -0.4607 1.8329 0.4495 H 1 <0> 0.0683 52 H24 -0.6032 -0.4546 -0.1001 H 1 <0> 0.0668 53 H25 0.3608 -0.2526 -1.5905 H 1 <0> 0.0616 54 H26 2.2177 -2.5586 2.8418 H 1 <0> 0.0537 55 H27 3.1952 -2.2531 1.3860 H 1 <0> 0.0520 56 H28 2.8900 -0.9374 2.5453 H 1 <0> 0.0630 57 H29 -0.2417 -2.4002 0.0261 H 1 <0> 0.0622 58 H30 1.3655 -3.1652 0.0249 H 1 <0> 0.0588 59 H31 0.9929 -3.9517 2.3469 H 1 <0> 0.0659 60 H32 -0.6143 -3.1867 2.3480 H 1 <0> 0.0582 61 H33 -1.2999 -4.6240 0.4474 H 1 <0> 0.0595 62 H34 0.3073 -5.3890 0.4462 H 1 <0> 0.0602 63 H35 -1.6060 -5.3829 2.8227 H 1 <0> 0.0675 64 H36 -0.9292 -7.5828 0.8179 H 1 <0> 0.0535 65 H37 -1.9513 -7.7737 2.2626 H 1 <0> 0.0534 66 H38 -2.4831 -6.7217 0.9288 H 1 <0> 0.0532 67 H39 0.7987 -5.5407 3.4067 H 1 <0> 0.0561 68 H40 -0.0348 -7.0839 3.7096 H 1 <0> 0.0520 69 H41 0.9873 -6.8931 2.2649 H 1 <0> 0.0532 70 H42 1.6260 0.2354 2.8781 H 1 <0> 0.0621 71 H43 1.7922 1.9964 2.6792 H 1 <0> 0.0626 72 H44 0.3316 1.1679 2.0887 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 36 1 11 4 37 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 38 1 17 7 39 1 18 8 40 1 19 8 41 1 20 9 42 1 21 10 11 2 22 10 43 1 23 11 12 1 24 11 44 1 25 12 17 1 26 12 13 2 27 13 14 1 28 13 45 1 29 14 15 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 21 1 36 16 17 1 37 16 32 1 38 17 18 1 39 17 19 1 40 19 20 1 41 19 50 1 42 19 51 1 43 20 21 1 44 20 52 1 45 20 53 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 27 1 55 26 57 1 56 26 58 1 57 27 28 1 58 27 59 1 59 27 60 1 60 28 29 1 61 28 61 1 62 28 62 1 63 29 30 1 64 29 31 1 65 29 63 1 66 30 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC40164797 114 113 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3685 3.0662 0.6184 C.3 1 <0> -0.1544 2 C2 0.4781 1.5502 0.7940 C.3 1 <0> -0.1260 3 C3 0.9832 0.9214 -0.5061 C.3 1 <0> -0.1214 4 C4 1.0928 -0.5945 -0.3305 C.3 1 <0> -0.1210 5 C5 1.5980 -1.2233 -1.6306 C.3 1 <0> -0.1206 6 C6 1.7075 -2.7393 -1.4550 C.3 1 <0> -0.1205 7 C7 2.2127 -3.3681 -2.7551 C.3 1 <0> -0.1140 8 C8 2.3223 -4.8840 -2.5795 C.3 1 <0> -0.1018 9 C9 2.8199 -5.5034 -3.8601 C.2 1 <0> -0.1600 10 C10 3.8552 -6.3058 -3.8405 C.2 1 <0> -0.1599 11 C11 4.4481 -6.7389 -2.5244 C.3 1 <0> -0.1019 12 C12 4.5243 -8.2663 -2.4774 C.3 1 <0> -0.1142 13 C13 5.1263 -8.7059 -1.1413 C.3 1 <0> -0.1201 14 C14 5.2025 -10.2333 -1.0942 C.3 1 <0> -0.1204 15 C15 5.8045 -10.6730 0.2419 C.3 1 <0> -0.1193 16 C16 5.8807 -12.2003 0.2890 C.3 1 <0> -0.1102 17 C17 6.4826 -12.6400 1.6251 C.3 1 <0> -0.1103 18 C18 6.5577 -14.1444 1.6715 C.2 1 <0> 0.4563 19 O1 6.1696 -14.7979 0.7322 O.2 1 <0> -0.5156 20 O2 7.0558 -14.7584 2.7562 O.3 1 <0> -0.3126 21 C19 7.0970 -16.1866 2.7317 C.3 1 <0> 0.0732 22 C20 7.6912 -16.7023 4.0438 C.3 1 <0> 0.0907 23 H1 7.6411 -17.7910 4.0623 H 1 <0> 0.1168 24 C21 6.8961 -16.1351 5.2215 C.3 1 <0> 0.0604 25 O3 6.8641 -14.7093 5.1320 O.3 1 <0> -0.5423 26 O4 9.0546 -16.2865 4.1453 O.3 1 <0> -0.3312 27 C22 9.8868 -17.0875 4.8290 C.2 1 <0> 0.4587 28 O5 9.4714 -18.1080 5.3251 O.2 1 <0> -0.5085 29 C23 11.3392 -16.7141 4.9781 C.3 1 <0> -0.1135 30 C24 12.0607 -17.7881 5.7947 C.3 1 <0> -0.1099 31 C25 13.5352 -17.4090 5.9460 C.3 1 <0> -0.1199 32 C26 14.2567 -18.4830 6.7626 C.3 1 <0> -0.1202 33 C27 15.7313 -18.1039 6.9139 C.3 1 <0> -0.1204 34 C28 16.4528 -19.1779 7.7305 C.3 1 <0> -0.1143 35 C29 17.9274 -18.7988 7.8818 C.3 1 <0> -0.1022 36 C30 18.6380 -19.8567 8.6861 C.2 1 <0> -0.1588 37 C31 19.7317 -20.4082 8.2216 C.2 1 <0> -0.1529 38 C32 20.3695 -19.8747 6.9647 C.3 1 <0> -0.0830 39 C33 21.8184 -19.5580 7.2321 C.2 1 <0> -0.1531 40 C34 22.7515 -20.0599 6.4616 C.2 1 <0> -0.1587 41 C35 22.3731 -20.8068 5.2087 C.3 1 <0> -0.1024 42 C36 23.1179 -20.2085 4.0136 C.3 1 <0> -0.1142 43 C37 22.7337 -20.9668 2.7415 C.3 1 <0> -0.1214 44 C38 23.4785 -20.3685 1.5465 C.3 1 <0> -0.1259 45 C39 23.0943 -21.1268 0.2744 C.3 1 <0> -0.1543 46 H2 1.3487 3.4754 0.3737 H 1 <0> 0.0533 47 H3 -0.3299 3.2890 -0.1883 H 1 <0> 0.0533 48 H4 0.0086 3.5142 1.5446 H 1 <0> 0.0534 49 H5 1.1764 1.3275 1.6007 H 1 <0> 0.0603 50 H6 -0.5021 1.1410 1.0386 H 1 <0> 0.0602 51 H7 0.2849 1.1442 -1.3128 H 1 <0> 0.0605 52 H8 1.9634 1.3306 -0.7508 H 1 <0> 0.0606 53 H9 1.7912 -0.8173 0.4762 H 1 <0> 0.0606 54 H10 0.1126 -1.0037 -0.0859 H 1 <0> 0.0606 55 H11 0.8996 -1.0006 -2.4373 H 1 <0> 0.0606 56 H12 2.5782 -0.8141 -1.8752 H 1 <0> 0.0607 57 H13 2.4059 -2.9621 -0.6483 H 1 <0> 0.0608 58 H14 0.7273 -3.1485 -1.2104 H 1 <0> 0.0610 59 H15 1.5143 -3.1453 -3.5618 H 1 <0> 0.0611 60 H16 3.1929 -2.9589 -2.9997 H 1 <0> 0.0616 61 H17 3.0206 -5.1068 -1.7728 H 1 <0> 0.0760 62 H18 1.3421 -5.2933 -2.3349 H 1 <0> 0.0678 63 H19 2.3229 -5.2858 -4.7939 H 1 <0> 0.1071 64 H20 4.2838 -6.6570 -4.7675 H 1 <0> 0.1072 65 H21 5.4500 -6.3218 -2.4225 H 1 <0> 0.0678 66 H22 3.8208 -6.3811 -1.7080 H 1 <0> 0.0759 67 H23 3.5224 -8.6834 -2.5793 H 1 <0> 0.0618 68 H24 5.1516 -8.6241 -3.2938 H 1 <0> 0.0615 69 H25 6.1281 -8.2888 -1.0393 H 1 <0> 0.0618 70 H26 4.4990 -8.3481 -0.3248 H 1 <0> 0.0613 71 H27 4.2006 -10.6504 -1.1961 H 1 <0> 0.0624 72 H28 5.8298 -10.5911 -1.9106 H 1 <0> 0.0626 73 H29 6.8063 -10.2559 0.3439 H 1 <0> 0.0647 74 H30 5.1771 -10.3152 1.0584 H 1 <0> 0.0644 75 H31 4.8788 -12.6174 0.1871 H 1 <0> 0.0708 76 H32 6.5080 -12.5582 -0.5274 H 1 <0> 0.0710 77 H33 7.4845 -12.2229 1.7271 H 1 <0> 0.1051 78 H34 5.8553 -12.2822 2.4415 H 1 <0> 0.1056 79 H35 6.0864 -16.5773 2.6121 H 1 <0> 0.0874 80 H36 7.7156 -16.5180 1.8976 H 1 <0> 0.0764 81 H37 5.8781 -16.5239 5.1935 H 1 <0> 0.0623 82 H38 7.3719 -16.4299 6.1568 H 1 <0> 0.0534 83 H39 6.3753 -14.2811 5.8482 H 1 <0> 0.3747 84 H40 11.7978 -16.6380 3.9922 H 1 <0> 0.1068 85 H41 11.4170 -15.7550 5.4900 H 1 <0> 0.1078 86 H42 11.6021 -17.8642 6.7806 H 1 <0> 0.0719 87 H43 11.9828 -18.7473 5.2827 H 1 <0> 0.0721 88 H44 13.9938 -17.3329 4.9601 H 1 <0> 0.0650 89 H45 13.6131 -16.4499 6.4579 H 1 <0> 0.0651 90 H46 13.7981 -18.5591 7.7485 H 1 <0> 0.0628 91 H47 14.1789 -19.4422 6.2506 H 1 <0> 0.0628 92 H48 16.1899 -18.0278 5.9280 H 1 <0> 0.0616 93 H49 15.8091 -17.1448 7.4258 H 1 <0> 0.0620 94 H50 15.9942 -19.2540 8.7164 H 1 <0> 0.0618 95 H51 16.3749 -20.1371 7.2185 H 1 <0> 0.0621 96 H52 18.3860 -18.7227 6.8959 H 1 <0> 0.0755 97 H53 18.0052 -17.8397 8.3937 H 1 <0> 0.0687 98 H54 18.2457 -20.1601 9.6455 H 1 <0> 0.1087 99 H55 20.1763 -21.2453 8.7393 H 1 <0> 0.1081 100 H56 20.3009 -20.6240 6.1761 H 1 <0> 0.0830 101 H57 19.8515 -18.9684 6.6509 H 1 <0> 0.0832 102 H58 22.0875 -18.9174 8.0589 H 1 <0> 0.1082 103 H59 23.7920 -19.9383 6.7244 H 1 <0> 0.1087 104 H60 22.6433 -21.8573 5.3163 H 1 <0> 0.0685 105 H61 21.2985 -20.7228 5.0462 H 1 <0> 0.0755 106 H62 22.8477 -19.1580 3.9060 H 1 <0> 0.0619 107 H63 24.1924 -20.2924 4.1761 H 1 <0> 0.0616 108 H64 23.0039 -22.0173 2.8492 H 1 <0> 0.0613 109 H65 21.6592 -20.8828 2.5790 H 1 <0> 0.0610 110 H66 23.2083 -19.3180 1.4389 H 1 <0> 0.0605 111 H67 24.5531 -20.4525 1.7090 H 1 <0> 0.0606 112 H68 23.3645 -22.1773 0.3820 H 1 <0> 0.0534 113 H69 22.0198 -21.0428 0.1119 H 1 <0> 0.0534 114 H70 23.6250 -20.7006 -0.5770 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 49 1 7 2 50 1 8 3 4 1 9 3 51 1 10 3 52 1 11 4 5 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 56 1 17 6 7 1 18 6 57 1 19 6 58 1 20 7 8 1 21 7 59 1 22 7 60 1 23 8 9 1 24 8 61 1 25 8 62 1 26 9 10 2 27 9 63 1 28 10 11 1 29 10 64 1 30 11 12 1 31 11 65 1 32 11 66 1 33 12 13 1 34 12 67 1 35 12 68 1 36 13 14 1 37 13 69 1 38 13 70 1 39 14 15 1 40 14 71 1 41 14 72 1 42 15 16 1 43 15 73 1 44 15 74 1 45 16 17 1 46 16 75 1 47 16 76 1 48 17 18 1 49 17 77 1 50 17 78 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 79 1 56 21 80 1 57 22 23 1 58 22 24 1 59 22 26 1 60 24 25 1 61 24 81 1 62 24 82 1 63 25 83 1 64 26 27 1 65 27 28 2 66 27 29 1 67 29 30 1 68 29 84 1 69 29 85 1 70 30 31 1 71 30 86 1 72 30 87 1 73 31 32 1 74 31 88 1 75 31 89 1 76 32 33 1 77 32 90 1 78 32 91 1 79 33 34 1 80 33 92 1 81 33 93 1 82 34 35 1 83 34 94 1 84 34 95 1 85 35 36 1 86 35 96 1 87 35 97 1 88 36 37 2 89 36 98 1 90 37 38 1 91 37 99 1 92 38 39 1 93 38 100 1 94 38 101 1 95 39 40 2 96 39 102 1 97 40 41 1 98 40 103 1 99 41 42 1 100 41 104 1 101 41 105 1 102 42 43 1 103 42 106 1 104 42 107 1 105 43 44 1 106 43 108 1 107 43 109 1 108 44 45 1 109 44 110 1 110 44 111 1 111 45 112 1 112 45 113 1 113 45 114 1 @MOLECULE ZINC04164882 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5225 0.0104 C.3 1 <0> -0.1432 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1174 3 C3 -1.4010 -0.5587 0.0703 C.3 1 <0> -0.1018 4 C4 -2.0120 -0.1695 1.4323 C.3 1 <0> -0.1104 5 C5 -1.1948 -0.7319 2.5806 C.3 1 <0> -0.0630 6 H1 -1.1990 -1.8309 2.4527 H 1 <0> 0.0689 7 C6 0.2789 -0.3137 2.5085 C.3 1 <0> -0.0624 8 H2 0.8275 -0.9435 3.2419 H 1 <0> 0.0741 9 C7 0.8360 -0.6004 1.1545 C.3 1 <0> -0.0730 10 H3 0.8551 -1.7078 1.0217 H 1 <0> 0.0728 11 C8 2.2391 -0.0873 0.8062 C.3 1 <0> -0.1100 12 C9 2.2752 -0.2661 -0.7395 C.3 1 <0> -0.1849 13 C10 0.8274 -0.4340 -1.1938 C.2 1 <0> 0.3749 14 O1 0.4193 -0.8191 -2.2554 O.2 1 <0> -0.4327 15 C11 0.3976 1.1332 2.9781 C.3 1 <0> -0.1168 16 C12 0.2646 1.1121 4.5059 C.3 1 <0> -0.0945 17 C13 -0.8914 0.2330 4.9150 C.2 1 <0> -0.0193 18 C14 -1.1302 0.1513 6.2365 C.2 1 <0> -0.2423 19 C15 -2.2084 -0.7332 6.7250 C.2 1 <0> 0.4060 20 O2 -2.6960 -0.5973 7.8409 O.2 1 <0> -0.4597 21 C16 -2.6537 -1.8206 5.8232 C.2 1 <0> -0.2218 22 C17 -2.4164 -1.7120 4.5122 C.2 1 <0> -0.0723 23 C18 -1.7725 -0.4778 3.9484 C.3 1 <0> -0.0049 24 C19 -2.9513 0.4817 3.7606 C.3 1 <0> -0.1457 25 H4 1.0037 1.8996 0.0397 H 1 <0> 0.0653 26 H5 -0.5136 1.8841 -0.8909 H 1 <0> 0.0591 27 H6 -0.5607 1.8737 0.8884 H 1 <0> 0.0774 28 H7 -2.0107 -0.1382 -0.7314 H 1 <0> 0.0722 29 H8 -1.3810 -1.6462 -0.0189 H 1 <0> 0.0657 30 H9 -2.0720 0.9126 1.4803 H 1 <0> 0.0736 31 H10 -3.0214 -0.5939 1.4547 H 1 <0> 0.0689 32 H11 2.3745 0.9521 1.0871 H 1 <0> 0.0821 33 H12 3.0019 -0.7124 1.2763 H 1 <0> 0.0755 34 H13 2.7157 0.6128 -1.2070 H 1 <0> 0.1010 35 H14 2.8502 -1.1556 -0.9958 H 1 <0> 0.0936 36 H15 1.3641 1.5509 2.7024 H 1 <0> 0.0770 37 H16 -0.4089 1.7431 2.5700 H 1 <0> 0.0745 38 H17 1.1801 0.7174 4.9415 H 1 <0> 0.0877 39 H18 0.0882 2.1226 4.8672 H 1 <0> 0.0852 40 H19 -0.5301 0.7390 6.9396 H 1 <0> 0.1422 41 H20 -3.1685 -2.6987 6.2251 H 1 <0> 0.1434 42 H21 -2.6890 -2.5283 3.8391 H 1 <0> 0.1362 43 H22 -3.6929 0.0226 3.1069 H 1 <0> 0.0727 44 H23 -3.4034 0.6957 4.7290 H 1 <0> 0.0560 45 H24 -2.5965 1.4097 3.3123 H 1 <0> 0.0698 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 32 1 24 11 33 1 25 12 13 1 26 12 34 1 27 12 35 1 28 13 14 2 29 15 16 1 30 15 36 1 31 15 37 1 32 16 17 1 33 16 38 1 34 16 39 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 40 1 39 19 20 2 40 19 21 1 41 21 22 2 42 21 41 1 43 22 23 1 44 22 42 1 45 23 24 1 46 24 43 1 47 24 44 1 48 24 45 1 @MOLECULE ZINC03070964 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1514 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1040 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1343 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0938 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0936 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0670 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1465 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0419 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5981 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4117 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0409 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> 0.0871 13 H2 1.1200 -3.7379 -2.0756 H 1 <0> 0.0784 14 C11 -0.6016 -4.8418 -1.4659 C.2 1 <0> 0.4909 15 O1 -1.7958 -4.7747 -1.7023 O.co2 1 <0> -0.6860 16 O2 -0.0851 -5.9225 -1.2381 O.co2 1 <0> -0.7005 17 N2 -0.5497 -2.4718 -1.9849 N.am 1 <0> -0.6920 18 C12 -0.6132 -2.2632 -3.3149 C.2 1 <0> 0.5144 19 O3 -0.0200 -3.0005 -4.0734 O.2 1 <0> -0.5425 20 C13 -1.4215 -1.1139 -3.8596 C.3 1 <0> -0.0666 21 C14 -1.3284 -1.1025 -5.3637 C.2 1 <0> -0.1348 22 C15 -0.4659 -0.3893 -6.1049 C.2 1 <0> 0.0519 23 N3 -0.6787 -0.6350 -7.4340 N.pl3 1 <0> -0.5975 24 H3 -0.1780 -0.2346 -8.1619 H 1 <0> 0.4117 25 C16 -1.7096 -1.5353 -7.5844 C.ar 1 <0> 0.0950 26 C17 -2.1576 -1.8725 -6.2939 C.ar 1 <0> -0.0882 27 C18 -3.2046 -2.7821 -6.1356 C.ar 1 <0> -0.0578 28 C19 -3.7876 -3.3438 -7.2366 C.ar 1 <0> -0.1515 29 C20 -3.3466 -3.0176 -8.5115 C.ar 1 <0> -0.1012 30 C21 -2.3208 -2.1152 -8.6910 C.ar 1 <0> -0.1387 31 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1200 32 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1197 33 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1138 34 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1196 35 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1697 36 H9 1.1742 -4.1414 0.4036 H 1 <0> 0.0873 37 H10 -0.2127 -3.0396 0.5787 H 1 <0> 0.0688 38 H11 -1.0242 -1.8821 -1.3783 H 1 <0> 0.3859 39 H12 -2.4635 -1.2287 -3.5610 H 1 <0> 0.0962 40 H13 -1.0315 -0.1759 -3.4643 H 1 <0> 0.0918 41 H14 0.2846 0.2798 -5.7105 H 1 <0> 0.1653 42 H15 -3.5525 -3.0412 -5.1465 H 1 <0> 0.1235 43 H16 -4.5976 -4.0475 -7.1136 H 1 <0> 0.1201 44 H17 -3.8169 -3.4704 -9.3719 H 1 <0> 0.1204 45 H18 -1.9841 -1.8688 -9.6871 H 1 <0> 0.1144 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 34 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 35 1 17 9 10 1 18 11 12 1 19 11 36 1 20 11 37 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 18 am 27 17 38 1 28 18 19 2 29 18 20 1 30 20 21 1 31 20 39 1 32 20 40 1 33 21 26 1 34 21 22 2 35 22 23 1 36 22 41 1 37 23 24 1 38 23 25 1 39 25 30 ar 40 25 26 ar 41 26 27 ar 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 30 ar 47 29 44 1 48 30 45 1 @MOLECULE ZINC03872894 37 38 0 0 0 SMALL USER_CHARGES 3-[2-(aminomethyleneamino)ethylsulfanyl]-7-(1-hydroxyethyl)-6-oxo-5-azabicyclo[3.2.0]hept-3-ene-4-carboxylic acid @ATOM 1 C1 2.8253 -0.2113 -1.5765 C.3 1 <0> -0.1887 2 C2 1.7703 0.7443 -2.1374 C.3 1 <0> 0.1235 3 H1 1.8579 0.7858 -3.2230 H 1 <0> 0.1165 4 C3 0.3753 0.2440 -1.7570 C.3 1 <0> -0.2056 5 H2 0.2560 -0.8273 -1.9193 H 1 <0> 0.1203 6 C4 -0.7523 1.0767 -2.3671 C.3 1 <0> 0.0731 7 H3 -1.5479 0.5210 -2.8634 H 1 <0> 0.1332 8 C5 -0.2981 2.3562 -3.0783 C.3 1 <0> -0.0771 9 C6 -0.4241 3.4411 -2.0334 C.2 1 <0> -0.1912 10 C7 -0.8306 2.8842 -0.8761 C.2 1 <0> 0.1210 11 N1 -0.9920 1.4908 -0.9697 N.am 1 <0> -0.4938 12 C8 -0.0655 0.6921 -0.3852 C.2 1 <0> 0.5234 13 O1 0.2669 0.4433 0.7547 O.2 1 <0> -0.4246 14 C9 -1.0695 3.6225 0.3069 C.2 1 <0> 0.4738 15 O2 -1.5282 3.0676 1.2885 O.co2 1 <0> -0.6056 16 S1 -0.0931 5.1531 -2.2872 S.3 1 <0> 0.0249 17 C10 -1.4015 5.5539 -3.4720 C.3 1 <0> -0.1796 18 C11 -1.3901 7.0574 -3.7550 C.3 1 <0> 0.1136 19 C12 -3.4858 8.1216 -4.4598 C.cat 1 <0> 0.5178 20 N2 -4.4167 8.3596 -5.4363 N.pl3 1 <0> -0.7995 21 O3 1.9727 2.0500 -1.5930 O.3 1 <0> -0.5478 22 H4 2.6708 -1.2073 -1.9918 H 1 <0> 0.0693 23 H5 3.8190 0.1452 -1.8475 H 1 <0> 0.0712 24 H6 2.7376 -0.2528 -0.4909 H 1 <0> 0.0648 25 H7 -0.9469 2.5692 -3.9279 H 1 <0> 0.0711 26 H8 0.7373 2.2619 -3.4058 H 1 <0> 0.1033 27 H9 -1.2309 5.0081 -4.4001 H 1 <0> 0.0819 28 H10 -2.3680 5.2698 -3.0559 H 1 <0> 0.0909 29 H11 -1.5607 7.6031 -2.8271 H 1 <0> 0.1319 30 H12 -0.4235 7.3415 -4.1713 H 1 <0> 0.1178 31 H13 -3.6133 8.5496 -3.4764 H 1 <0> 0.2410 32 H14 -4.3023 7.9752 -6.3195 H 1 <0> 0.4216 33 H15 -5.1903 8.9124 -5.2445 H 1 <0> 0.4423 34 H16 1.9089 2.0884 -0.6289 H 1 <0> 0.3762 35 O4 -0.7886 4.9424 0.3472 O.co2 1 <0> -0.7089 36 N3 -2.4479 7.3575 -4.7804 N.pl3 1 <0> -0.6399 37 H17 -2.3679 6.9717 -5.7286 H 1 <0> 0.4381 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 11 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 2 18 9 16 1 19 10 11 1 20 10 14 1 21 11 12 am 22 12 13 2 23 14 15 2 24 14 35 1 25 16 17 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 29 1 30 18 30 1 31 18 36 1 32 19 20 1 33 19 31 1 34 19 36 2 35 20 32 1 36 20 33 1 37 21 34 1 38 36 37 1 @MOLECULE ZINC00901173 16 16 0 0 0 SMALL USER_CHARGES 4-oxopyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.2371 2.1034 0.0185 C.3 1 <0> -0.1738 2 C2 -0.6828 3.5441 0.0354 C.3 1 <0> -0.0166 3 H1 -0.6392 3.9441 -0.9776 H 1 <0> 0.1515 4 C3 1.1845 2.1370 0.0022 C.3 1 <0> -0.0494 5 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3601 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.3840 7 C5 -1.5275 4.4276 0.9170 C.2 1 <0> 0.4609 8 O2 -1.1976 4.6316 2.0613 O.co2 1 <0> -0.6087 9 H2 -1.7894 1.9241 -0.7956 H 1 <0> 0.1260 10 H3 -1.8342 1.9197 0.9117 H 1 <0> 0.1315 11 H4 1.9226 1.7355 0.5444 H 1 <0> 0.1391 12 H5 1.5267 2.3077 -1.0185 H 1 <0> 0.1629 13 N1 0.6670 3.3786 0.5735 N.4 1 <0> -0.4883 14 H6 0.6362 3.3134 1.5978 H 1 <0> 0.4418 15 H7 1.2593 4.1709 0.2986 H 1 <0> 0.4394 16 O3 -2.6463 4.9878 0.4310 O.co2 1 <0> -0.6924 @BOND 1 1 5 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 7 1 7 2 13 1 8 4 5 1 9 4 11 1 10 4 12 1 11 4 13 1 12 5 6 2 13 7 8 2 14 7 16 1 15 13 14 1 16 13 15 1 @MOLECULE ZINC40164793 112 111 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3264 3.9721 1.2636 C.3 1 <0> -0.1543 2 C2 -2.1472 2.4688 1.0428 C.3 1 <0> -0.1262 3 C3 -3.5145 1.7827 1.0710 C.3 1 <0> -0.1213 4 C4 -3.3353 0.2793 0.8502 C.3 1 <0> -0.1212 5 C5 -4.7026 -0.4068 0.8783 C.3 1 <0> -0.1207 6 C6 -4.5235 -1.9101 0.6575 C.3 1 <0> -0.1207 7 C7 -5.8907 -2.5962 0.6857 C.3 1 <0> -0.1205 8 C8 -5.7116 -4.0996 0.4649 C.3 1 <0> -0.1207 9 C9 -7.0788 -4.7856 0.4931 C.3 1 <0> -0.1204 10 C10 -6.8997 -6.2890 0.2722 C.3 1 <0> -0.1210 11 C11 -8.2670 -6.9751 0.3004 C.3 1 <0> -0.1202 12 C12 -8.0878 -8.4784 0.0796 C.3 1 <0> -0.1203 13 C13 -9.4551 -9.1645 0.1078 C.3 1 <0> -0.1200 14 C14 -9.2760 -10.6679 -0.1131 C.3 1 <0> -0.1099 15 C15 -10.6432 -11.3540 -0.0849 C.3 1 <0> -0.1135 16 C16 -10.4668 -12.8347 -0.3024 C.2 1 <0> 0.4588 17 O1 -9.3609 -13.2941 -0.4634 O.2 1 <0> -0.5085 18 O2 -11.5381 -13.6432 -0.3172 O.3 1 <0> -0.3311 19 C17 -11.2971 -15.0358 -0.5285 C.3 1 <0> 0.0907 20 H1 -10.4072 -15.1611 -1.1453 H 1 <0> 0.1168 21 C18 -11.0843 -15.7269 0.8199 C.3 1 <0> 0.0604 22 O3 -12.2908 -15.6636 1.5832 O.3 1 <0> -0.5423 23 C19 -12.5008 -15.6600 -1.2371 C.3 1 <0> 0.0732 24 O4 -13.6423 -15.5998 -0.3796 O.3 1 <0> -0.3127 25 C20 -14.7894 -16.1095 -0.8553 C.2 1 <0> 0.4563 26 O5 -14.8232 -16.5908 -1.9630 O.2 1 <0> -0.5155 27 C21 -16.0351 -16.0813 -0.0076 C.3 1 <0> -0.1103 28 C22 -17.1917 -16.7198 -0.7794 C.3 1 <0> -0.1102 29 C23 -18.4564 -16.6912 0.0811 C.3 1 <0> -0.1193 30 C24 -19.6129 -17.3297 -0.6907 C.3 1 <0> -0.1204 31 C25 -20.8777 -17.3011 0.1699 C.3 1 <0> -0.1201 32 C26 -22.0342 -17.9396 -0.6019 C.3 1 <0> -0.1143 33 C27 -23.2989 -17.9110 0.2586 C.3 1 <0> -0.1017 34 C28 -24.4381 -18.5399 -0.5016 C.2 1 <0> -0.1598 35 C29 -25.1405 -19.5000 0.0469 C.2 1 <0> -0.1602 36 C30 -24.9235 -19.8602 1.4940 C.3 1 <0> -0.1019 37 C31 -26.2604 -19.8157 2.2367 C.3 1 <0> -0.1137 38 C32 -26.0401 -20.1814 3.7059 C.3 1 <0> -0.1205 39 C33 -27.3770 -20.1368 4.4486 C.3 1 <0> -0.1206 40 C34 -27.1567 -20.5025 5.9178 C.3 1 <0> -0.1210 41 C35 -28.4936 -20.4579 6.6605 C.3 1 <0> -0.1214 42 C36 -28.2732 -20.8236 8.1297 C.3 1 <0> -0.1260 43 C37 -29.6101 -20.7790 8.8724 C.3 1 <0> -0.1544 44 H2 -1.3523 4.4609 1.2436 H 1 <0> 0.0534 45 H3 -2.9554 4.3829 0.4739 H 1 <0> 0.0533 46 H4 -2.7990 4.1435 2.2307 H 1 <0> 0.0533 47 H5 -1.6746 2.2974 0.0757 H 1 <0> 0.0602 48 H6 -1.5182 2.0579 1.8325 H 1 <0> 0.0602 49 H7 -3.9871 1.9541 2.0381 H 1 <0> 0.0605 50 H8 -4.1435 2.1935 0.2813 H 1 <0> 0.0605 51 H9 -2.8627 0.1079 -0.1169 H 1 <0> 0.0605 52 H10 -2.7063 -0.1315 1.6399 H 1 <0> 0.0605 53 H11 -5.1753 -0.2354 1.8455 H 1 <0> 0.0604 54 H12 -5.3316 0.0041 0.0886 H 1 <0> 0.0604 55 H13 -4.0508 -2.0815 -0.3096 H 1 <0> 0.0604 56 H14 -3.8945 -2.3209 1.4473 H 1 <0> 0.0603 57 H15 -6.3634 -2.4248 1.6528 H 1 <0> 0.0603 58 H16 -6.5197 -2.1854 -0.1040 H 1 <0> 0.0603 59 H17 -5.2389 -4.2710 -0.5022 H 1 <0> 0.0603 60 H18 -5.0826 -4.5104 1.2546 H 1 <0> 0.0603 61 H19 -7.5515 -4.6142 1.4602 H 1 <0> 0.0604 62 H20 -7.7078 -4.3748 -0.2967 H 1 <0> 0.0604 63 H21 -6.4270 -6.4604 -0.6949 H 1 <0> 0.0607 64 H22 -6.2707 -6.6998 1.0620 H 1 <0> 0.0606 65 H23 -8.7396 -6.8037 1.2675 H 1 <0> 0.0612 66 H24 -8.8960 -6.5643 -0.4893 H 1 <0> 0.0611 67 H25 -7.6152 -8.6498 -0.8875 H 1 <0> 0.0625 68 H26 -7.4588 -8.8893 0.8693 H 1 <0> 0.0624 69 H27 -9.9278 -8.9931 1.0749 H 1 <0> 0.0650 70 H28 -10.0841 -8.7537 -0.6820 H 1 <0> 0.0649 71 H29 -8.8033 -10.8393 -1.0802 H 1 <0> 0.0721 72 H30 -8.6469 -11.0787 0.6767 H 1 <0> 0.0719 73 H31 -11.1159 -11.1826 0.8822 H 1 <0> 0.1078 74 H32 -11.2722 -10.9431 -0.8746 H 1 <0> 0.1068 75 H33 -10.8130 -16.7696 0.6550 H 1 <0> 0.0623 76 H34 -10.2839 -15.2247 1.3632 H 1 <0> 0.0534 77 H35 -12.2288 -16.0832 2.4522 H 1 <0> 0.3747 78 H36 -12.7069 -15.1104 -2.1556 H 1 <0> 0.0764 79 H37 -12.2816 -16.7003 -1.4777 H 1 <0> 0.0873 80 H38 -15.8610 -16.6386 0.9128 H 1 <0> 0.1056 81 H39 -16.2863 -15.0487 0.2348 H 1 <0> 0.1051 82 H40 -17.3658 -16.1625 -1.6999 H 1 <0> 0.0710 83 H41 -16.9405 -17.7524 -1.0219 H 1 <0> 0.0708 84 H42 -18.2823 -17.2485 1.0015 H 1 <0> 0.0644 85 H43 -18.7076 -15.6586 0.3236 H 1 <0> 0.0647 86 H44 -19.7871 -16.7724 -1.6111 H 1 <0> 0.0626 87 H45 -19.3617 -18.3623 -0.9332 H 1 <0> 0.0624 88 H46 -20.7035 -17.8584 1.0903 H 1 <0> 0.0614 89 H47 -21.1289 -16.2685 0.4123 H 1 <0> 0.0618 90 H48 -22.2083 -17.3823 -1.5224 H 1 <0> 0.0615 91 H49 -21.7830 -18.9722 -0.8444 H 1 <0> 0.0618 92 H50 -23.1248 -18.4684 1.1790 H 1 <0> 0.0758 93 H51 -23.5501 -16.8785 0.5011 H 1 <0> 0.0679 94 H52 -24.6753 -18.1990 -1.4985 H 1 <0> 0.1072 95 H53 -25.8752 -20.0335 -0.5381 H 1 <0> 0.1071 96 H54 -24.5047 -20.8645 1.5596 H 1 <0> 0.0676 97 H55 -24.2329 -19.1483 1.9460 H 1 <0> 0.0759 98 H56 -26.6792 -18.8115 2.1711 H 1 <0> 0.0615 99 H57 -26.9511 -20.5276 1.7847 H 1 <0> 0.0611 100 H58 -25.6213 -21.1856 3.7715 H 1 <0> 0.0610 101 H59 -25.3494 -19.4695 4.1579 H 1 <0> 0.0608 102 H60 -27.7958 -19.1326 4.3830 H 1 <0> 0.0607 103 H61 -28.0676 -20.8487 3.9966 H 1 <0> 0.0606 104 H62 -26.7379 -21.5067 5.9834 H 1 <0> 0.0605 105 H63 -26.4660 -19.7906 6.3698 H 1 <0> 0.0606 106 H64 -28.9123 -19.4537 6.5949 H 1 <0> 0.0606 107 H65 -29.1842 -21.1698 6.2085 H 1 <0> 0.0605 108 H66 -27.8545 -21.8278 8.1953 H 1 <0> 0.0602 109 H67 -27.5826 -20.1117 8.5817 H 1 <0> 0.0602 110 H68 -30.3008 -21.4909 8.4204 H 1 <0> 0.0533 111 H69 -29.4532 -21.0395 9.9191 H 1 <0> 0.0534 112 H70 -30.0289 -19.7748 8.8068 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 1 9 3 49 1 10 3 50 1 11 4 5 1 12 4 51 1 13 4 52 1 14 5 6 1 15 5 53 1 16 5 54 1 17 6 7 1 18 6 55 1 19 6 56 1 20 7 8 1 21 7 57 1 22 7 58 1 23 8 9 1 24 8 59 1 25 8 60 1 26 9 10 1 27 9 61 1 28 9 62 1 29 10 11 1 30 10 63 1 31 10 64 1 32 11 12 1 33 11 65 1 34 11 66 1 35 12 13 1 36 12 67 1 37 12 68 1 38 13 14 1 39 13 69 1 40 13 70 1 41 14 15 1 42 14 71 1 43 14 72 1 44 15 16 1 45 15 73 1 46 15 74 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 21 1 52 19 23 1 53 21 22 1 54 21 75 1 55 21 76 1 56 22 77 1 57 23 24 1 58 23 78 1 59 23 79 1 60 24 25 1 61 25 26 2 62 25 27 1 63 27 28 1 64 27 80 1 65 27 81 1 66 28 29 1 67 28 82 1 68 28 83 1 69 29 30 1 70 29 84 1 71 29 85 1 72 30 31 1 73 30 86 1 74 30 87 1 75 31 32 1 76 31 88 1 77 31 89 1 78 32 33 1 79 32 90 1 80 32 91 1 81 33 34 1 82 33 92 1 83 33 93 1 84 34 35 2 85 34 94 1 86 35 36 1 87 35 95 1 88 36 37 1 89 36 96 1 90 36 97 1 91 37 38 1 92 37 98 1 93 37 99 1 94 38 39 1 95 38 100 1 96 38 101 1 97 39 40 1 98 39 102 1 99 39 103 1 100 40 41 1 101 40 104 1 102 40 105 1 103 41 42 1 104 41 106 1 105 41 107 1 106 42 43 1 107 42 108 1 108 42 109 1 109 43 110 1 110 43 111 1 111 43 112 1 @MOLECULE ZINC00035804 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0004 1.4841 0.0187 C.2 1 <0> -0.2165 2 C2 1.3526 1.8943 0.0235 C.2 1 <0> -0.1841 3 C3 2.0990 0.7761 -0.0203 C.2 1 <0> -0.0258 4 O1 1.2745 -0.2836 -0.0512 O.3 1 <0> -0.1706 5 C4 0.0002 0.1397 -0.0277 C.2 1 <0> -0.0342 6 C5 3.6050 0.7217 -0.0331 C.3 1 <0> 0.1920 7 N1 4.1030 0.6567 1.3431 N.pl3 1 <0> -0.7044 8 C6 5.4677 0.5988 1.5849 C.ar 1 <0> 0.3111 9 C7 6.3602 0.4840 0.5266 C.ar 1 <0> -0.2314 10 C8 7.7182 0.4265 0.7700 C.ar 1 <0> 0.1018 11 C9 8.2027 0.4826 2.0699 C.ar 1 <0> -0.7484 12 C10 7.3347 0.5963 3.1314 C.ar 1 <0> 0.0694 13 C11 5.9555 0.6617 2.9017 C.ar 1 <0> -0.2292 14 C12 5.0230 0.7897 4.0304 C.2 1 <0> 0.5337 15 O2 5.4534 0.9534 5.1641 O.co2 1 <0> -0.6698 16 O3 3.8161 0.7327 3.8365 O.co2 1 <0> -0.6839 17 S1 9.9387 0.4073 2.3618 S.o2 1 <0> 2.7048 18 O4 10.5395 1.3482 1.4827 O.2 1 <0> -0.9630 19 O5 10.1162 0.4597 3.7707 O.2 1 <0> -0.9667 20 N2 10.4525 -1.0900 1.8754 N.pl3 1 <0> -1.2486 21 Cl1 8.8269 0.2825 -0.5580 Cl 1 <0> -0.0616 22 H1 -0.8679 2.1266 0.0509 H 1 <0> 0.1490 23 H2 1.7169 2.9105 0.0555 H 1 <0> 0.1499 24 H3 -0.8756 -0.4921 -0.0431 H 1 <0> 0.2031 25 H4 3.9320 -0.1626 -0.5800 H 1 <0> 0.0769 26 H5 3.9967 1.6151 -0.5194 H 1 <0> 0.0916 27 H6 3.4784 0.6542 2.0853 H 1 <0> 0.4317 28 H7 5.9915 0.4394 -0.4876 H 1 <0> 0.1346 29 H8 7.7173 0.6394 4.1404 H 1 <0> 0.1563 30 H9 11.3548 -1.2076 1.5395 H 1 <0> 0.4161 31 H10 9.8511 -1.8493 1.9265 H 1 <0> 0.4161 @BOND 1 1 5 2 2 1 2 1 3 1 22 1 4 2 3 2 5 2 23 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 24 1 10 6 7 1 11 6 25 1 12 6 26 1 13 7 8 1 14 7 27 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 28 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 17 1 23 12 13 ar 24 12 29 1 25 13 14 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 2 30 17 20 1 31 20 30 1 32 20 31 1 @MOLECULE ZINC04282222 36 38 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-(1H-indol-3-yloxy)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -0.6426 5.6234 0.0385 C.ar 1 <0> -0.1583 2 C2 0.7457 5.5997 0.0251 C.ar 1 <0> -0.0938 3 C3 1.4277 4.4032 0.0117 C.ar 1 <0> -0.1363 4 C4 0.7207 3.2045 0.0124 C.ar 1 <0> 0.1162 5 C5 -0.6857 3.2341 0.0260 C.ar 1 <0> -0.1044 6 C6 -1.3565 4.4586 0.0390 C.ar 1 <0> -0.0546 7 C7 -1.1230 1.8341 0.0168 C.2 1 <0> 0.0390 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0108 9 N1 1.1013 1.8817 0.0016 N.pl3 1 <0> -0.5854 10 H1 2.0182 1.5653 -0.0091 H 1 <0> 0.4192 11 O1 -2.4097 1.3869 0.0198 O.3 1 <0> -0.2825 12 C9 -2.6045 -0.0288 0.0135 C.3 1 <0> 0.2220 13 H2 -2.0671 -0.4734 0.8510 H 1 <0> 0.0649 14 C10 -4.0981 -0.3391 0.1424 C.3 1 <0> 0.0639 15 H3 -4.6412 0.1393 -0.6727 H 1 <0> 0.0858 16 C11 -4.3043 -1.8555 0.0743 C.3 1 <0> 0.1267 17 H4 -3.8023 -2.3299 0.9175 H 1 <0> 0.0713 18 C12 -3.7122 -2.3818 -1.2367 C.3 1 <0> 0.1080 19 H5 -4.2475 -1.9447 -2.0796 H 1 <0> 0.0669 20 C13 -2.2335 -1.9925 -1.3124 C.3 1 <0> 0.0231 21 H6 -1.6912 -2.4630 -0.4923 H 1 <0> 0.0727 22 O2 -2.1105 -0.5723 -1.2123 O.3 1 <0> -0.3597 23 C14 -1.6585 -2.4555 -2.6262 C.2 1 <0> 0.4746 24 O3 -1.2738 -1.6457 -3.4362 O.co2 1 <0> -0.6000 25 O4 -3.8341 -3.8050 -1.2784 O.3 1 <0> -0.5547 26 O5 -5.7018 -2.1504 0.1201 O.3 1 <0> -0.5428 27 O6 -4.5818 0.1528 1.3938 O.3 1 <0> -0.5575 28 H7 -1.1621 6.5701 0.0489 H 1 <0> 0.1214 29 H8 1.2962 6.5289 0.0248 H 1 <0> 0.1236 30 H9 2.5076 4.3952 0.0017 H 1 <0> 0.1211 31 H10 -2.4361 4.4849 0.0491 H 1 <0> 0.1231 32 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1712 33 H12 -3.4743 -4.2073 -2.0807 H 1 <0> 0.4009 34 H13 -6.1421 -1.8448 0.9249 H 1 <0> 0.3794 35 H14 -4.4784 1.1075 1.5075 H 1 <0> 0.3902 36 O7 -1.5737 -3.7675 -2.8965 O.co2 1 <0> -0.7441 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 32 1 17 9 10 1 18 11 12 1 19 12 13 1 20 12 22 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 27 1 25 16 17 1 26 16 18 1 27 16 26 1 28 18 19 1 29 18 20 1 30 18 25 1 31 20 21 1 32 20 22 1 33 20 23 1 34 23 24 2 35 23 36 1 36 25 33 1 37 26 34 1 38 27 35 1 @MOLECULE ZINC06661419 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3746 0.0096 C.ar 1 <0> -0.1331 2 C2 1.1695 2.0890 0.0021 C.ar 1 <0> -0.0848 3 C3 2.3828 1.4285 -0.0134 C.ar 1 <0> -0.1527 4 C4 2.4197 0.0431 -0.0212 C.ar 1 <0> 0.1441 5 C5 1.2219 -0.6837 -0.0132 C.ar 1 <0> -0.0906 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0718 7 C7 1.2491 -2.1582 -0.0218 C.2 1 <0> 0.1353 8 N1 2.3815 -2.7843 -0.0368 N.2 1 <0> -0.3073 9 O1 2.4077 -4.2001 -0.0451 O.3 1 <0> -0.4158 10 O2 3.6115 -0.6071 -0.0369 O.3 1 <0> -0.4791 11 H1 -0.9604 1.8994 0.0259 H 1 <0> 0.1325 12 H2 1.1460 3.1687 0.0081 H 1 <0> 0.1313 13 H3 3.3038 1.9925 -0.0199 H 1 <0> 0.1339 14 H4 -0.9253 -0.5575 0.0082 H 1 <0> 0.1347 15 H5 0.3240 -2.7154 -0.0156 H 1 <0> 0.1243 16 H6 3.2982 -4.5769 -0.0562 H 1 <0> 0.4075 17 H7 3.9658 -0.8001 0.8419 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 15 1 15 8 9 1 16 9 16 1 17 10 17 1 @MOLECULE ZINC04655401 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0781 1.4736 -0.2512 C.3 1 <0> -0.1542 2 C2 0.0678 -0.0562 -0.2778 C.3 1 <0> -0.1254 3 C3 -1.3669 -0.5595 -0.1073 C.3 1 <0> -0.1218 4 C4 -1.3772 -2.0893 -0.1339 C.3 1 <0> -0.1135 5 C5 -2.8120 -2.5926 0.0366 C.3 1 <0> -0.1025 6 C6 -2.8221 -4.0994 0.0104 C.2 1 <0> -0.1426 7 C7 -3.3842 -4.7774 1.0053 C.2 1 <0> -0.1361 8 C8 -4.1161 -4.0616 2.0620 C.2 1 <0> -0.1295 9 C9 -4.5872 -4.7269 3.1112 C.2 1 <0> -0.1822 10 C10 -5.3369 -3.9937 4.1936 C.3 1 <0> 0.1338 11 H1 -4.7708 -4.0414 5.1239 H 1 <0> 0.1087 12 C11 -6.7065 -4.6448 4.3961 C.3 1 <0> -0.1447 13 C12 -7.4171 -3.9811 5.5774 C.3 1 <0> -0.1170 14 C13 -8.7868 -4.6321 5.7798 C.3 1 <0> -0.1188 15 C14 -9.4974 -3.9684 6.9611 C.3 1 <0> -0.1190 16 C15 -10.8670 -4.6195 7.1636 C.3 1 <0> -0.1204 17 C16 -11.5776 -3.9558 8.3449 C.3 1 <0> -0.0937 18 C17 -12.9473 -4.6069 8.5473 C.3 1 <0> -0.1839 19 C18 -13.6472 -3.9531 9.7109 C.2 1 <0> 0.4872 20 O1 -13.1011 -3.0501 10.3216 O.co2 1 <0> -0.6999 21 O2 -14.7595 -4.3272 10.0415 O.co2 1 <0> -0.7102 22 O3 -5.5106 -2.6278 3.8113 O.3 1 <0> -0.5569 23 H2 1.1002 1.8322 -0.3727 H 1 <0> 0.0526 24 H3 -0.5399 1.8553 -1.0639 H 1 <0> 0.0532 25 H4 -0.3187 1.8231 0.7020 H 1 <0> 0.0543 26 H5 0.4646 -0.4056 -1.2310 H 1 <0> 0.0595 27 H6 0.6858 -0.4379 0.5349 H 1 <0> 0.0604 28 H7 -1.7637 -0.2100 0.8459 H 1 <0> 0.0630 29 H8 -1.9849 -0.1778 -0.9200 H 1 <0> 0.0613 30 H9 -0.9805 -2.4388 -1.0871 H 1 <0> 0.0606 31 H10 -0.7593 -2.4710 0.6788 H 1 <0> 0.0620 32 H11 -3.2088 -2.2432 0.9898 H 1 <0> 0.0764 33 H12 -3.4299 -2.2109 -0.7761 H 1 <0> 0.0703 34 H13 -2.3725 -4.6281 -0.8170 H 1 <0> 0.1112 35 H14 -3.3039 -5.8539 1.0383 H 1 <0> 0.1114 36 H15 -4.2704 -2.9955 1.9848 H 1 <0> 0.1257 37 H16 -4.4329 -5.7930 3.1884 H 1 <0> 0.1162 38 H17 -7.3056 -4.5187 3.4943 H 1 <0> 0.0655 39 H18 -6.5770 -5.7076 4.6006 H 1 <0> 0.0717 40 H19 -6.8180 -4.1071 6.4792 H 1 <0> 0.0611 41 H20 -7.5467 -2.9183 5.3729 H 1 <0> 0.0682 42 H21 -9.3859 -4.5061 4.8780 H 1 <0> 0.0579 43 H22 -8.6572 -5.6949 5.9843 H 1 <0> 0.0578 44 H23 -8.8983 -4.0945 7.8629 H 1 <0> 0.0597 45 H24 -9.6269 -2.9056 6.7566 H 1 <0> 0.0601 46 H25 -11.4661 -4.4934 6.2618 H 1 <0> 0.0534 47 H26 -10.7375 -5.6823 7.3681 H 1 <0> 0.0534 48 H27 -10.9785 -4.0819 9.2467 H 1 <0> 0.0572 49 H28 -11.7072 -2.8930 8.1404 H 1 <0> 0.0573 50 H29 -13.5464 -4.4808 7.6455 H 1 <0> 0.0539 51 H30 -12.8177 -5.6696 8.7518 H 1 <0> 0.0539 52 H31 -6.0070 -2.5094 2.9899 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 2 22 8 36 1 23 9 10 1 24 9 37 1 25 10 11 1 26 10 12 1 27 10 22 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 21 1 51 22 52 1 @MOLECULE ZINC00039112 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3807 0.0096 C.ar 1 <0> -0.1055 2 C2 1.1706 2.0894 0.0021 C.ar 1 <0> -0.1303 3 C3 2.3823 1.4155 -0.0135 C.ar 1 <0> 0.1256 4 C4 2.4054 0.0287 -0.0211 C.ar 1 <0> -0.1544 5 C5 1.2171 -0.6827 -0.0131 C.ar 1 <0> 0.1190 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0813 7 O1 -1.1667 -0.7008 0.0098 O.3 1 <0> -0.4875 8 O2 1.2374 -2.0424 -0.0210 O.3 1 <0> -0.4875 9 O3 3.5486 2.1146 -0.0218 O.3 1 <0> -0.4969 10 C7 1.1476 3.5962 0.0104 C.3 1 <0> -0.0944 11 C8 1.2518 4.1157 -1.4250 C.3 1 <0> -0.0057 12 N1 1.2294 5.5845 -1.4169 N.4 1 <0> -0.6372 13 H1 -0.9594 1.9074 0.0260 H 1 <0> 0.1422 14 H2 3.3493 -0.4960 -0.0336 H 1 <0> 0.1478 15 H3 -1.5133 -0.8974 -0.8712 H 1 <0> 0.4004 16 H4 1.2522 -2.4407 0.8600 H 1 <0> 0.4049 17 H5 3.8948 2.3124 0.8592 H 1 <0> 0.3992 18 H6 0.2150 3.9429 0.4554 H 1 <0> 0.0973 19 H7 1.9893 3.9692 0.5938 H 1 <0> 0.0977 20 H8 2.1845 3.7690 -1.8700 H 1 <0> 0.1392 21 H9 0.4101 3.7427 -2.0084 H 1 <0> 0.1343 22 H10 2.0086 5.9298 -0.8768 H 1 <0> 0.4360 23 H11 1.2981 5.9271 -2.3635 H 1 <0> 0.4399 24 H12 0.3661 5.9054 -1.0049 H 1 <0> 0.4348 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 15 1 14 8 16 1 15 9 17 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 12 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE ZINC13431062 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0388 -0.4907 -0.6036 C.2 1 <0> -0.3225 2 C2 2.2260 0.1604 -0.6189 C.2 1 <0> 0.2164 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5234 4 C3 1.2581 1.9244 0.5943 C.2 1 <0> 0.6753 5 O1 1.3664 3.0142 1.1315 O.2 1 <0> -0.5643 6 N2 0.0838 1.2963 0.6177 N.2 1 <0> -0.6287 7 C4 -0.0617 0.1105 0.0410 C.2 1 <0> 0.5072 8 N3 -1.2794 -0.5288 0.0716 N.pl3 1 <0> -0.8232 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2876 10 H1 3.4357 3.1524 -0.2050 H 1 <0> 0.1408 11 C6 4.3216 1.9013 1.3296 C.3 1 <0> 0.0463 12 H2 4.5473 2.8674 1.7811 H 1 <0> 0.0911 13 C7 5.6280 1.1550 0.9651 C.3 1 <0> 0.0478 14 H3 5.8501 0.3790 1.6976 H 1 <0> 0.0898 15 C8 5.2738 0.5329 -0.4096 C.3 1 <0> 0.0705 16 H4 4.7046 -0.3875 -0.2792 H 1 <0> 0.0981 17 O2 4.4612 1.5500 -1.0419 O.3 1 <0> -0.3234 18 C9 6.5417 0.2694 -1.2245 C.3 1 <0> 0.1460 19 O3 6.1979 -0.4087 -2.4345 O.3 1 <0> -0.7663 20 P1 7.2886 -0.8450 -3.5355 P.3 1 <0> 2.2907 21 O4 8.1094 0.3914 -3.9653 O.2 1 <0> -1.1030 22 O5 8.2346 -1.9064 -2.9309 O.3 1 <0> -1.1181 23 O6 6.5382 -1.4635 -4.8186 O.3 1 <0> -1.0979 24 P2 6.9902 -1.7897 -6.3290 P.3 1 <0> 2.3455 25 O7 7.9013 -0.6560 -6.8501 O.2 1 <0> -1.1158 26 O8 7.7639 -3.1267 -6.3576 O.3 1 <0> -1.1404 27 O9 5.6863 -1.9041 -7.2665 O.3 1 <0> -1.1050 28 P3 5.4503 -1.9023 -8.8591 P.3 1 <0> 2.2211 29 O10 6.3939 -0.8441 -9.5257 O.2 1 <0> -1.1972 30 O11 5.7696 -3.3235 -9.4359 O.3 1 <0> -1.2116 31 O12 3.9578 -1.5376 -9.1655 O.3 1 <0> -1.2130 32 O13 6.7207 2.0682 0.8461 O.3 1 <0> -0.5286 33 O14 3.5217 1.1125 2.2129 O.3 1 <0> -0.5413 34 H5 0.9353 -1.4536 -1.0816 H 1 <0> 0.1564 35 H6 3.0837 -0.2796 -1.1059 H 1 <0> 0.1840 36 H7 -1.3827 -1.3957 -0.3511 H 1 <0> 0.4136 37 H8 -2.0346 -0.1127 0.5158 H 1 <0> 0.4049 38 H9 7.0235 1.2174 -1.4636 H 1 <0> 0.0743 39 H10 7.2253 -0.3491 -0.6430 H 1 <0> 0.0664 40 H11 6.9218 2.5492 1.6605 H 1 <0> 0.3722 41 H12 3.9244 0.9613 3.0789 H 1 <0> 0.3779 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 32 40 1 42 33 41 1 @MOLECULE ZINC04099200 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0204 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2974 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.1577 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2510 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1439 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4823 7 C5 -2.5196 -2.6368 0.0171 C.ar 1 <0> 0.1620 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0154 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.3148 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0266 11 C8 -2.6170 -4.1407 0.0163 C.3 1 <0> -0.4109 12 S1 -2.6684 -4.7423 -1.6943 S.o 1 <0> 1.4049 13 O3 -3.9053 -4.3738 -2.2890 O.2 1 <0> -0.7806 14 C9 -2.7805 -6.4928 -1.5273 C.2 1 <0> -0.0623 15 N2 -1.7176 -7.3382 -1.4562 N.pl3 1 <0> -0.5561 16 H1 -0.7809 -7.0882 -1.4877 H 1 <0> 0.4312 17 C10 -2.2199 -8.6200 -1.3298 C.ar 1 <0> 0.0458 18 C11 -1.6398 -9.8760 -1.2158 C.ar 1 <0> -0.0745 19 C12 -2.4378 -10.9935 -1.1029 C.ar 1 <0> -0.1530 20 C13 -3.8247 -10.8718 -1.1027 C.ar 1 <0> 0.0948 21 C14 -4.4172 -9.6303 -1.2157 C.ar 1 <0> -0.0755 22 C15 -3.6185 -8.4891 -1.3300 C.ar 1 <0> 0.0637 23 N3 -3.8922 -7.1643 -1.4484 N.2 1 <0> -0.4256 24 O4 -4.6005 -11.9830 -0.9910 O.3 1 <0> -0.3166 25 C16 -3.9249 -13.2371 -0.8780 C.3 1 <0> 0.4123 26 F1 -3.1329 -13.4441 -2.0125 F 1 <0> -0.1977 27 F2 -3.1137 -13.2288 0.2618 F 1 <0> -0.1981 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1081 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0623 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0602 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1485 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.1683 33 H7 0.6638 -2.2490 1.8147 H 1 <0> 0.0497 34 H8 -0.3207 -3.7319 1.8158 H 1 <0> 0.0473 35 H9 1.3093 -3.7464 1.1009 H 1 <0> 0.1021 36 H10 -1.7486 -4.5613 0.5234 H 1 <0> 0.1358 37 H11 -3.5248 -4.4463 0.5364 H 1 <0> 0.1235 38 H12 -0.5645 -9.9770 -1.2160 H 1 <0> 0.1375 39 H13 -1.9847 -11.9698 -1.0142 H 1 <0> 0.1449 40 H14 -5.4935 -9.5411 -1.2158 H 1 <0> 0.1446 41 H15 -4.6586 -14.0390 -0.7959 H 1 <0> 0.1848 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 1 16 9 10 1 17 10 33 1 18 10 34 1 19 10 35 1 20 11 12 1 21 11 36 1 22 11 37 1 23 12 13 2 24 12 14 1 25 14 23 2 26 14 15 1 27 15 16 1 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 38 1 33 19 20 ar 34 19 39 1 35 20 21 ar 36 20 24 1 37 21 22 ar 38 21 40 1 39 22 23 1 40 24 25 1 41 25 26 1 42 25 27 1 43 25 41 1 @MOLECULE ZINC00391975 17 17 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybenzoic acid @ATOM 1 C1 3.1425 2.4079 1.1888 C.ar 1 <0> -0.0551 2 C2 3.7488 2.6995 -0.0115 C.ar 1 <0> -0.1583 3 C3 3.1049 2.4135 -1.2103 C.ar 1 <0> 0.0852 4 C4 1.8426 1.8303 -1.2057 C.ar 1 <0> 0.0296 5 C5 1.2214 1.5318 -0.0014 C.ar 1 <0> 0.1310 6 C6 1.8703 1.8259 1.2075 C.ar 1 <0> -0.1357 7 C7 1.2174 1.5184 2.4900 C.2 1 <0> 0.4891 8 O1 0.1142 1.0086 2.5035 O.co2 1 <0> -0.6121 9 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4683 10 O3 1.2165 1.5528 -2.3819 O.3 1 <0> -0.4837 11 O4 3.7113 2.7044 -2.3901 O.3 1 <0> -0.4893 12 H1 3.6469 2.6325 2.1170 H 1 <0> 0.1430 13 H2 4.7290 3.1529 -0.0226 H 1 <0> 0.1302 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.3893 15 H4 0.6653 2.2746 -2.7140 H 1 <0> 0.3795 16 H5 3.5164 3.5906 -2.7245 H 1 <0> 0.3807 17 O5 1.8430 1.8020 3.6497 O.co2 1 <0> -0.7552 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 9 1 12 6 7 1 13 7 8 2 14 7 17 1 15 9 14 1 16 10 15 1 17 11 16 1 @MOLECULE ZINC00039105 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3662 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5918 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5102 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1079 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3066 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5606 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4706 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2676 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4633 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3097 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1160 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1932 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0816 14 H2 0.2092 -5.5955 2.1186 H 1 <0> 0.0865 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0894 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1008 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3567 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.0810 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.5634 20 O3 -1.5871 -5.1600 1.1692 O.3 1 <0> -0.5538 21 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8163 22 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2064 23 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2233 24 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0952 25 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.1041 26 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0577 27 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0685 28 H10 2.6365 -7.8233 -0.8888 H 1 <0> 0.3858 29 H11 -2.0743 -4.8478 1.9440 H 1 <0> 0.3903 30 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4114 31 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4195 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 3 4 ar 6 3 21 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 23 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 25 1 21 13 14 1 22 13 15 1 23 13 20 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 26 1 29 18 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 21 31 1 @MOLECULE ZINC13431061 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3247 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2221 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5291 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6543 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5261 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6291 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5058 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8222 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2972 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1125 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> 0.0399 12 H2 3.7727 1.6652 2.1200 H 1 <0> 0.0853 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0493 14 H3 6.3227 2.7983 0.9576 H 1 <0> 0.0901 15 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0865 16 H4 5.2399 4.4019 -0.2732 H 1 <0> 0.1026 17 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3417 18 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1465 19 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7656 20 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2919 21 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1050 22 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1192 23 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0982 24 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.3460 25 O7 0.6870 9.9010 1.3427 O.2 1 <0> -1.1163 26 O8 2.5767 11.2148 0.3091 O.3 1 <0> -1.1408 27 O9 0.8503 10.0702 -1.2228 O.3 1 <0> -1.1050 28 P3 -0.4172 10.9363 -1.7078 P.3 1 <0> 2.2214 29 O10 -1.4670 11.0203 -0.5478 O.2 1 <0> -1.1974 30 O11 0.0532 12.3805 -2.0919 O.3 1 <0> -1.2119 31 O12 -1.0714 10.2510 -2.9555 O.3 1 <0> -1.2132 32 O13 5.4577 3.3962 2.7499 O.3 1 <0> -0.5334 33 O14 5.1988 0.5735 1.0659 O.3 1 <0> -0.5200 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1595 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1937 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4144 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4051 38 H9 3.5994 4.9998 2.2325 H 1 <0> 0.0629 39 H10 5.2293 5.6454 1.9242 H 1 <0> 0.0721 40 H11 5.8547 2.7233 3.3197 H 1 <0> 0.3714 41 H12 5.7289 0.3251 1.8356 H 1 <0> 0.3686 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 32 40 1 42 33 41 1 @MOLECULE ZINC00039099 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1556 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1033 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1383 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0944 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1015 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0623 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1399 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0434 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5993 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4108 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0632 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> 0.0460 13 H2 -0.1919 -2.6956 -1.9099 H 1 <0> 0.0883 14 C11 -0.7946 -4.6885 -1.4416 C.2 1 <0> 0.4698 15 O1 -1.8823 -4.4979 -0.9249 O.co2 1 <0> -0.6964 16 O2 -0.5406 -5.7686 -1.9471 O.co2 1 <0> -0.6908 17 O3 1.3724 -4.0110 -2.2122 O.3 1 <0> -0.5583 18 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1192 19 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1197 20 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1141 21 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1252 22 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1667 23 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.0646 24 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.0816 25 H10 1.8047 -4.8030 -1.8643 H 1 <0> 0.3650 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 22 1 17 9 10 1 18 11 12 1 19 11 23 1 20 11 24 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 25 1 @MOLECULE ZINC06599340 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3560 0.0095 C.2 1 <0> -0.3004 2 C2 1.1961 2.0521 0.0017 C.2 1 <0> 0.2507 3 N1 2.3335 1.3872 -0.0128 N.2 1 <0> -0.5458 4 C3 2.3453 0.0521 -0.0201 C.2 1 <0> 0.6416 5 O1 3.4117 -0.5394 -0.0334 O.2 1 <0> -0.5334 6 N2 1.1970 -0.6505 -0.0124 N.am 1 <0> -0.4974 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2052 8 C5 1.2359 -2.1150 -0.0207 C.3 1 <0> 0.2948 9 H1 1.7548 -2.4850 0.8636 H 1 <0> 0.1210 10 C6 1.9272 -2.6273 -1.3036 C.3 1 <0> 0.0848 11 H2 2.9693 -2.8760 -1.1027 H 1 <0> 0.1011 12 C7 1.1301 -3.8969 -1.6781 C.3 1 <0> 0.0438 13 H3 1.7782 -4.7732 -1.6624 H 1 <0> 0.0914 14 C8 0.0516 -4.0013 -0.5771 C.3 1 <0> 0.0527 15 H4 0.3877 -4.6623 0.2218 H 1 <0> 0.0962 16 O2 -0.1030 -2.6532 -0.0800 O.3 1 <0> -0.3549 17 C9 -1.2654 -4.5086 -1.1681 C.3 1 <0> 0.0807 18 O3 -2.2131 -4.7087 -0.1174 O.3 1 <0> -0.5649 19 O4 0.5244 -3.7467 -2.9637 O.3 1 <0> -0.5396 20 O5 1.8382 -1.6518 -2.3441 O.3 1 <0> -0.5322 21 H5 -0.9546 1.8908 0.0258 H 1 <0> 0.1596 22 H6 1.2003 3.1321 0.0071 H 1 <0> 0.1759 23 H7 -0.9219 -0.5633 0.0082 H 1 <0> 0.1770 24 H8 -1.6542 -3.7738 -1.8730 H 1 <0> 0.0683 25 H9 -1.0919 -5.4521 -1.6855 H 1 <0> 0.0646 26 H10 -3.0733 -5.0307 -0.4198 H 1 <0> 0.3867 27 H11 0.0112 -4.5151 -3.2488 H 1 <0> 0.3823 28 H12 2.2564 -1.9218 -3.1731 H 1 <0> 0.3901 @BOND 1 1 7 2 2 1 2 1 3 1 21 1 4 2 3 2 5 2 22 1 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 7 23 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC03978470 34 37 0 0 0 SMALL USER_CHARGES methoxyBLAHol @ATOM 1 C1 2.5151 4.0298 -0.0008 C.3 1 <0> 0.0254 2 O1 1.2315 3.4019 0.0081 O.3 1 <0> -0.3136 3 C2 1.2093 2.0431 0.0015 C.ar 1 <0> 0.1656 4 C3 2.4077 1.3490 -0.0132 C.ar 1 <0> -0.2376 5 C4 2.4388 -0.0395 -0.0272 C.ar 1 <0> -0.0201 6 C5 1.2302 -0.7003 -0.0253 C.ar 1 <0> -0.1938 7 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1385 8 C7 -0.0168 1.3854 0.0097 C.ar 1 <0> -0.1609 9 O2 -1.0508 -0.8702 0.0373 O.3 1 <0> -0.2763 10 C8 -0.5538 -2.0770 0.6004 C.3 1 <0> 0.1222 11 H1 -0.4762 -2.0064 1.6853 H 1 <0> 0.1037 12 C9 0.8648 -2.1368 -0.0668 C.3 1 <0> -0.1174 13 H2 0.7729 -2.4648 -1.1022 H 1 <0> 0.1034 14 C10 1.6710 -3.1414 0.7179 C.3 1 <0> 0.0881 15 O3 0.9221 -4.3572 0.8369 O.3 1 <0> -0.3218 16 C11 -0.3262 -4.4878 0.3274 C.ar 1 <0> 0.1613 17 C12 -1.1712 -3.3746 0.2016 C.ar 1 <0> -0.1699 18 C13 -2.4454 -3.5019 -0.2824 C.ar 1 <0> -0.0441 19 C14 -2.9122 -4.7453 -0.6760 C.ar 1 <0> -0.1735 20 C15 -2.0839 -5.8540 -0.5757 C.ar 1 <0> 0.1475 21 C16 -0.7975 -5.7269 -0.0762 C.ar 1 <0> -0.1739 22 O4 -2.5372 -7.0729 -0.9702 O.3 1 <0> -0.4952 23 H3 3.0589 3.7324 -0.8974 H 1 <0> 0.0588 24 H4 2.3899 5.1126 0.0058 H 1 <0> 0.1038 25 H5 3.0755 3.7234 0.8825 H 1 <0> 0.0589 26 H6 3.3372 1.8989 -0.0138 H 1 <0> 0.1346 27 H7 3.3738 -0.5798 -0.0388 H 1 <0> 0.1384 28 H8 -0.9472 1.9336 0.0171 H 1 <0> 0.1474 29 H9 2.6088 -3.3407 0.1993 H 1 <0> 0.0970 30 H10 1.8806 -2.7442 1.7111 H 1 <0> 0.0915 31 H11 -3.0854 -2.6351 -0.3569 H 1 <0> 0.1377 32 H12 -3.9164 -4.8514 -1.0588 H 1 <0> 0.1367 33 H13 -0.1606 -6.5959 -0.0013 H 1 <0> 0.1413 34 H14 -2.3665 -7.2738 -1.9005 H 1 <0> 0.3962 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 12 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 28 1 17 9 10 1 18 10 11 1 19 10 17 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 14 29 1 25 14 30 1 26 15 16 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 31 1 32 19 20 ar 33 19 32 1 34 20 21 ar 35 20 22 1 36 21 33 1 37 22 34 1 @MOLECULE ZINC00039098 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1576 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1031 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1394 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0922 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0915 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0521 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1376 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0318 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5996 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4108 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0641 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> 0.0465 13 H2 1.1200 -3.7379 -2.0756 H 1 <0> 0.0867 14 C11 -0.6016 -4.8418 -1.4659 C.2 1 <0> 0.4694 15 O1 -1.7754 -4.7876 -1.7912 O.co2 1 <0> -0.6895 16 O2 -0.1055 -5.9096 -1.1492 O.co2 1 <0> -0.6986 17 O3 -0.5304 -2.4992 -1.9719 O.3 1 <0> -0.5541 18 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1182 19 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1189 20 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1133 21 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1209 22 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1683 23 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.0810 24 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.0650 25 H10 -1.3336 -2.3096 -1.4680 H 1 <0> 0.3642 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 22 1 17 9 10 1 18 11 12 1 19 11 23 1 20 11 24 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 25 1 @MOLECULE ZINC04535965 19 18 0 0 0 SMALL USER_CHARGES 2-amino-4-aminooxy-butanoic acid @ATOM 1 C1 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1261 2 C2 -2.9291 3.2676 -1.3669 C.3 1 <0> 0.0533 3 O1 -3.2369 3.7116 -2.6899 O.3 1 <0> -0.2360 4 N1 -4.4400 4.5396 -2.7749 N.3 1 <0> -0.6707 5 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0103 6 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1410 7 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4547 8 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6132 9 H2 -0.8311 3.0102 -1.7829 H 1 <0> 0.1200 10 H3 -1.8169 1.5511 -2.0432 H 1 <0> 0.0943 11 H4 -3.7570 2.6725 -0.9815 H 1 <0> 0.0491 12 H5 -2.7712 4.1316 -0.7213 H 1 <0> 0.0610 13 H6 -4.3732 5.3384 -2.1621 H 1 <0> 0.3422 14 H7 -4.6145 4.8272 -3.7261 H 1 <0> 0.3733 15 H8 -3.2699 1.5281 0.5701 H 1 <0> 0.4191 16 H9 -2.4751 0.2339 -0.1075 H 1 <0> 0.4363 17 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6988 18 N2 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6276 19 H10 -2.1243 0.7012 1.4523 H 1 <0> 0.4383 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 4 13 1 10 4 14 1 11 5 6 1 12 5 7 1 13 5 18 1 14 7 8 2 15 7 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC00901109 34 37 0 0 0 SMALL USER_CHARGES methoxyBLAHol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0258 2 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3146 3 C2 -1.9749 1.1630 1.3482 C.ar 1 <0> 0.1689 4 C3 -2.5678 0.3655 0.3837 C.ar 1 <0> -0.2448 5 C4 -3.8862 -0.0559 0.5079 C.ar 1 <0> -0.0156 6 C5 -4.5756 0.3654 1.6249 C.ar 1 <0> -0.2160 7 C6 -3.9920 1.1729 2.6081 C.ar 1 <0> 0.1514 8 C7 -2.6668 1.5872 2.4776 C.ar 1 <0> -0.1716 9 O2 -4.8629 1.4404 3.6045 O.3 1 <0> -0.2864 10 C8 -6.1990 1.1789 3.1377 C.3 1 <0> 0.1359 11 H1 -6.6185 2.0810 2.6925 H 1 <0> 0.1047 12 C9 -5.9981 0.1061 2.0529 C.3 1 <0> -0.1023 13 H2 -6.7047 0.2320 1.2325 H 1 <0> 0.1150 14 C10 -6.0941 -1.2937 2.6580 C.3 1 <0> 0.0718 15 O3 -7.3672 -1.4388 3.2945 O.3 1 <0> -0.3060 16 C11 -7.6170 -0.5578 4.3012 C.ar 1 <0> 0.1564 17 C12 -7.0658 0.7127 4.2665 C.ar 1 <0> -0.1746 18 C13 -7.3237 1.5895 5.3119 C.ar 1 <0> -0.0437 19 C14 -8.1231 1.2061 6.3684 C.ar 1 <0> -0.1749 20 C15 -8.6804 -0.0643 6.3966 C.ar 1 <0> 0.1520 21 C16 -8.4249 -0.9467 5.3585 C.ar 1 <0> -0.1743 22 O4 -9.4721 -0.4409 7.4350 O.3 1 <0> -0.4941 23 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0585 24 H4 1.0099 1.4631 0.0003 H 1 <0> 0.1032 25 H5 -0.5399 1.4469 -0.8751 H 1 <0> 0.0586 26 H6 -1.9934 0.0615 -0.4789 H 1 <0> 0.1334 27 H7 -4.3511 -0.6820 -0.2392 H 1 <0> 0.1388 28 H8 -2.1971 2.2116 3.2231 H 1 <0> 0.1459 29 H9 -5.9933 -2.0397 1.8697 H 1 <0> 0.1180 30 H10 -5.3011 -1.4285 3.3935 H 1 <0> 0.0702 31 H11 -6.8948 2.5806 5.2974 H 1 <0> 0.1349 32 H12 -8.3161 1.8968 7.1760 H 1 <0> 0.1359 33 H13 -8.8550 -1.9373 5.3735 H 1 <0> 0.1423 34 H14 -8.9918 -0.8519 8.1668 H 1 <0> 0.3974 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 12 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 28 1 17 9 10 1 18 10 11 1 19 10 17 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 14 29 1 25 14 30 1 26 15 16 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 31 1 32 19 20 ar 33 19 32 1 34 20 21 ar 35 20 22 1 36 21 33 1 37 22 34 1 @MOLECULE ZINC01568870 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3560 0.0095 C.2 1 <0> -0.2920 2 C2 1.1961 2.0521 0.0017 C.2 1 <0> 0.2512 3 N1 2.3335 1.3872 -0.0128 N.2 1 <0> -0.5465 4 C3 2.3453 0.0521 -0.0201 C.2 1 <0> 0.6286 5 O1 3.4117 -0.5394 -0.0334 O.2 1 <0> -0.5185 6 N2 1.1970 -0.6505 -0.0124 N.am 1 <0> -0.5135 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1930 8 C5 1.2359 -2.1150 -0.0207 C.3 1 <0> 0.2984 9 H1 0.2300 -2.5202 0.0887 H 1 <0> 0.1246 10 C6 1.8829 -2.6284 -1.3316 C.3 1 <0> 0.0769 11 H2 2.7051 -1.9838 -1.6426 H 1 <0> 0.1070 12 C7 2.4032 -4.0198 -0.8784 C.3 1 <0> 0.0486 13 H3 3.2702 -4.3202 -1.4667 H 1 <0> 0.0944 14 C8 2.7996 -3.7587 0.5906 C.3 1 <0> 0.0603 15 H4 3.8730 -3.5817 0.6581 H 1 <0> 0.1056 16 O2 2.0850 -2.5971 1.0330 O.3 1 <0> -0.3391 17 C9 2.4172 -4.9630 1.4533 C.3 1 <0> 0.0657 18 O3 2.8909 -4.7635 2.7867 O.3 1 <0> -0.5613 19 O4 1.3687 -5.0019 -0.9634 O.3 1 <0> -0.5404 20 O5 0.9103 -2.7548 -2.3709 O.3 1 <0> -0.5384 21 H5 -0.9546 1.8908 0.0258 H 1 <0> 0.1631 22 H6 1.2003 3.1321 0.0071 H 1 <0> 0.1775 23 H7 -0.9219 -0.5633 0.0082 H 1 <0> 0.1758 24 H8 1.3326 -5.0715 1.4655 H 1 <0> 0.0623 25 H9 2.8679 -5.8647 1.0388 H 1 <0> 0.0591 26 H10 2.6835 -5.4897 3.3906 H 1 <0> 0.3829 27 H11 1.6441 -5.8879 -0.6909 H 1 <0> 0.3833 28 H12 1.2704 -3.0732 -3.2100 H 1 <0> 0.3916 @BOND 1 1 7 2 2 1 2 1 3 1 21 1 4 2 3 2 5 2 22 1 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 7 23 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC01843029 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3347 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1617 3 C2 -0.5885 1.6042 1.3109 C.2 1 <0> 0.5231 4 O1 -1.7034 1.4119 1.7466 O.2 1 <0> -0.4437 5 N1 0.3969 2.3227 1.8844 N.am 1 <0> -0.6774 6 C3 1.5037 2.3302 1.1329 C.2 1 <0> 0.7060 7 O2 2.5256 2.9116 1.4410 O.2 1 <0> -0.5312 8 N2 1.3590 1.6228 -0.0022 N.am 1 <0> -0.7279 9 N3 -0.7744 1.5957 -1.1348 N.am 1 <0> -0.7313 10 C4 -1.0635 0.7815 -2.1692 C.2 1 <0> 0.7156 11 O3 -0.6922 -0.3762 -2.1539 O.2 1 <0> -0.5814 12 N4 -1.7642 1.2506 -3.2206 N.am 1 <0> -0.8569 13 H2 0.3137 2.7785 2.7366 H 1 <0> 0.4375 14 H3 2.0276 1.4916 -0.6926 H 1 <0> 0.4435 15 H4 -1.0705 2.5193 -1.1471 H 1 <0> 0.4051 16 H5 -2.0604 2.1742 -3.2329 H 1 <0> 0.4011 17 H6 -1.9723 0.6646 -3.9651 H 1 <0> 0.4217 @BOND 1 1 2 1 2 1 8 1 3 1 3 1 4 1 9 1 5 3 4 2 6 3 5 am 7 5 6 am 8 5 13 1 9 6 7 2 10 6 8 am 11 8 14 1 12 9 10 am 13 9 15 1 14 10 11 2 15 10 12 am 16 12 16 1 17 12 17 1 @MOLECULE ZINC03978471 34 37 0 0 0 SMALL USER_CHARGES methoxyBLAHol @ATOM 1 C1 -0.0290 -4.9057 -0.0037 C.3 1 <0> 0.0254 2 O1 0.9536 -3.9701 0.4448 O.3 1 <0> -0.3137 3 C2 0.6597 -2.6509 0.3026 C.ar 1 <0> 0.1654 4 C3 -0.5530 -2.2867 -0.2587 C.ar 1 <0> -0.2374 5 C4 -0.9037 -0.9525 -0.4193 C.ar 1 <0> -0.0203 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1930 7 C6 1.2469 -0.3630 0.5637 C.ar 1 <0> 0.1381 8 C7 1.5845 -1.7012 0.7249 C.ar 1 <0> -0.1607 9 O2 1.9869 0.7436 0.8604 O.3 1 <0> -0.2772 10 C8 1.5226 1.7733 -0.0030 C.3 1 <0> 0.1223 11 H1 1.9374 1.6571 -1.0042 H 1 <0> 0.1038 12 C9 -0.0180 1.4784 0.0102 C.3 1 <0> -0.1182 13 H2 -0.4545 1.8364 0.9426 H 1 <0> 0.1040 14 C10 -0.6101 2.2310 -1.1548 C.3 1 <0> 0.0883 15 O3 -0.1791 3.5964 -1.1018 O.3 1 <0> -0.3219 16 C11 0.6650 4.0499 -0.1443 C.ar 1 <0> 0.1613 17 C12 1.5999 3.1921 0.4552 C.ar 1 <0> -0.1689 18 C13 2.4941 3.6545 1.3831 C.ar 1 <0> -0.0441 19 C14 2.4739 4.9885 1.7555 C.ar 1 <0> -0.1727 20 C15 1.5452 5.8474 1.1851 C.ar 1 <0> 0.1478 21 C16 0.6447 5.3811 0.2406 C.ar 1 <0> -0.1752 22 O4 1.5183 7.1546 1.5557 O.3 1 <0> -0.4955 23 H3 0.3307 -5.9203 0.1673 H 1 <0> 0.1037 24 H4 -0.9563 -4.7512 0.5479 H 1 <0> 0.0589 25 H5 -0.2108 -4.7593 -1.0684 H 1 <0> 0.0589 26 H6 -1.2403 -3.0562 -0.5777 H 1 <0> 0.1346 27 H7 -1.8496 -0.6697 -0.8570 H 1 <0> 0.1384 28 H8 2.5283 -1.9928 1.1615 H 1 <0> 0.1474 29 H9 -0.2749 1.7793 -2.0884 H 1 <0> 0.0914 30 H10 -1.6980 2.1902 -1.0997 H 1 <0> 0.0970 31 H11 3.2135 2.9804 1.8241 H 1 <0> 0.1377 32 H12 3.1775 5.3584 2.4866 H 1 <0> 0.1368 33 H13 -0.0750 6.0572 -0.1968 H 1 <0> 0.1411 34 H14 2.0847 7.7269 1.0202 H 1 <0> 0.3964 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 12 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 28 1 17 9 10 1 18 10 11 1 19 10 17 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 14 29 1 25 14 30 1 26 15 16 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 31 1 32 19 20 ar 33 19 32 1 34 20 21 ar 35 20 22 1 36 21 33 1 37 22 34 1 @MOLECULE ZINC01628630 36 35 0 0 0 SMALL USER_CHARGES 3-[4-(2-carboxyethylamino)butylamino]propanoic acid @ATOM 1 C1 -7.3805 0.5104 0.0398 C.3 1 <0> -0.1481 2 C2 -6.2047 1.4893 0.0396 C.3 1 <0> -0.1481 3 C3 -4.8898 0.7070 0.0291 C.3 1 <0> -0.0052 4 C4 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0133 5 C5 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1916 6 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4632 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6310 8 C7 -8.6954 1.2927 0.0503 C.3 1 <0> -0.0052 9 C8 -11.1064 1.0699 0.0605 C.3 1 <0> 0.0134 10 C9 -12.2557 0.0600 0.0605 C.3 1 <0> -0.1916 11 C10 -13.5709 0.7956 0.0707 C.2 1 <0> 0.4632 12 O2 -13.5873 2.0038 0.0774 O.co2 1 <0> -0.6311 13 H1 -7.3352 -0.1121 -0.8538 H 1 <0> 0.0967 14 H2 -7.3268 -0.1218 0.9261 H 1 <0> 0.0966 15 H3 -6.2500 2.1118 0.9332 H 1 <0> 0.0967 16 H4 -6.2584 2.1215 -0.8467 H 1 <0> 0.0967 17 H5 -4.8445 0.0845 -0.8645 H 1 <0> 0.1317 18 H6 -4.8361 0.0749 0.9154 H 1 <0> 0.1317 19 H7 -2.4168 0.3088 -0.8748 H 1 <0> 0.1318 20 H8 -2.4084 0.2992 0.9051 H 1 <0> 0.1318 21 H9 -1.3915 2.5607 0.9126 H 1 <0> 0.0885 22 H10 -1.4000 2.5704 -0.8673 H 1 <0> 0.0886 23 H11 -8.7407 1.9152 0.9439 H 1 <0> 0.1317 24 H12 -8.7491 1.9248 -0.8360 H 1 <0> 0.1317 25 H13 -11.1684 1.6909 0.9542 H 1 <0> 0.1318 26 H14 -11.1768 1.7005 -0.8257 H 1 <0> 0.1318 27 H15 -12.1937 -0.5610 -0.8332 H 1 <0> 0.0886 28 H16 -12.1852 -0.5707 0.9467 H 1 <0> 0.0886 29 N1 -3.7618 1.6576 0.0289 N.4 1 <0> -0.5202 30 H17 -3.8123 2.2434 0.8706 H 1 <0> 0.4289 31 H18 -3.8203 2.2523 -0.8060 H 1 <0> 0.4289 32 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7354 33 N2 -9.8233 0.3421 0.0505 N.4 1 <0> -0.5202 34 H19 -9.7648 -0.2526 0.8854 H 1 <0> 0.4289 35 H20 -9.7727 -0.2437 -0.7912 H 1 <0> 0.4289 36 O4 -14.7241 0.1088 0.0725 O.co2 1 <0> -0.7354 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 29 1 11 4 5 1 12 4 19 1 13 4 20 1 14 4 29 1 15 5 6 1 16 5 21 1 17 5 22 1 18 6 7 2 19 6 32 1 20 8 23 1 21 8 24 1 22 8 33 1 23 9 10 1 24 9 25 1 25 9 26 1 26 9 33 1 27 10 11 1 28 10 27 1 29 10 28 1 30 11 12 2 31 11 36 1 32 29 30 1 33 29 31 1 34 33 34 1 35 33 35 1 @MOLECULE ZINC00039092 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0230 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3058 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1145 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1954 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0562 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1160 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.0882 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0765 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4835 10 C8 2.5075 -2.5009 -4.3865 C.3 1 <0> 0.1514 11 H1 2.0922 -3.4991 -4.5248 H 1 <0> 0.0912 12 C9 4.0168 -2.6057 -4.1233 C.3 1 <0> -0.1938 13 C10 4.6428 -3.2488 -5.3478 C.2 1 <0> 0.4030 14 O3 5.5277 -4.0740 -5.2529 O.2 1 <0> -0.4312 15 C11 4.1229 -2.8220 -6.6515 C.ar 1 <0> -0.2938 16 C12 4.7968 -3.1582 -7.8363 C.ar 1 <0> 0.2227 17 C13 4.2786 -2.7534 -9.0533 C.ar 1 <0> -0.2202 18 C14 3.1007 -2.0176 -9.0982 C.ar 1 <0> 0.1978 19 C15 2.4327 -1.6770 -7.9290 C.ar 1 <0> -0.2012 20 C16 2.9347 -2.0699 -6.7008 C.ar 1 <0> 0.2146 21 O4 2.2854 -1.7251 -5.5640 O.3 1 <0> -0.2976 22 O5 2.5981 -1.6273 -10.2965 O.3 1 <0> -0.4902 23 O6 5.9476 -3.8742 -7.7880 O.3 1 <0> -0.4788 24 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0582 25 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0579 26 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1040 27 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1376 28 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1356 29 H7 1.3136 -3.6837 -2.2735 H 1 <0> 0.1407 30 H8 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3892 31 H9 4.4368 -1.6115 -3.9705 H 1 <0> 0.1164 32 H10 4.1982 -3.2253 -3.2450 H 1 <0> 0.1163 33 H11 4.7902 -3.0091 -9.9694 H 1 <0> 0.1461 34 H12 1.5189 -1.1036 -7.9786 H 1 <0> 0.1487 35 H13 1.9864 -2.2632 -10.6923 H 1 <0> 0.4028 36 H14 5.8169 -4.8316 -7.8253 H 1 <0> 0.4036 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 29 1 16 8 9 1 17 9 30 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 31 1 23 12 32 1 24 13 14 2 25 13 15 1 26 15 20 ar 27 15 16 ar 28 16 17 ar 29 16 23 1 30 17 18 ar 31 17 33 1 32 18 19 ar 33 18 22 1 34 19 20 ar 35 19 34 1 36 20 21 1 37 22 35 1 38 23 36 1 @MOLECULE ZINC01843030 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3347 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1617 3 C2 -0.6133 1.6181 -1.2780 C.2 1 <0> 0.5232 4 O1 -1.7366 1.4313 -1.6938 O.2 1 <0> -0.4436 5 N1 0.3611 2.3428 -1.8625 N.am 1 <0> -0.6775 6 C3 1.4821 2.3424 -1.1321 C.2 1 <0> 0.7059 7 O2 2.4980 2.9271 -1.4535 O.2 1 <0> -0.5312 8 N2 1.3590 1.6228 -0.0022 N.am 1 <0> -0.7278 9 N3 -0.7523 1.5833 1.1706 N.am 1 <0> -0.7313 10 C4 -1.0218 0.7581 2.2015 C.2 1 <0> 0.7155 11 O3 -0.6510 -0.3994 2.1667 O.2 1 <0> -0.5815 12 N4 -1.7022 1.2158 3.2711 N.am 1 <0> -0.8569 13 H2 0.2621 2.8070 -2.7084 H 1 <0> 0.4375 14 H3 2.0405 1.4847 0.6741 H 1 <0> 0.4435 15 H4 -1.0482 2.5067 1.1984 H 1 <0> 0.4051 16 H5 -1.9980 2.1391 3.2989 H 1 <0> 0.4011 17 H6 -1.8961 0.6218 4.0130 H 1 <0> 0.4217 @BOND 1 1 2 1 2 1 8 1 3 1 3 1 4 1 9 1 5 3 4 2 6 3 5 am 7 5 6 am 8 5 13 1 9 6 7 2 10 6 8 am 11 8 14 1 12 9 10 am 13 9 15 1 14 10 11 2 15 10 12 am 16 12 16 1 17 12 17 1 @MOLECULE ZINC00039090 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5065 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0439 4 C3 0.7333 -2.0205 1.1837 C.3 1 <0> 0.1362 5 H1 -0.2862 -2.3973 1.1019 H 1 <0> 0.1323 6 C4 1.3528 -2.5216 2.4629 C.ar 1 <0> -0.1379 7 C5 2.7279 -2.5321 2.6054 C.ar 1 <0> -0.0990 8 C6 3.3010 -2.9907 3.7768 C.ar 1 <0> -0.1236 9 C7 2.4969 -3.4408 4.8116 C.ar 1 <0> 0.1051 10 C8 1.1128 -3.4298 4.6684 C.ar 1 <0> 0.0900 11 C9 0.5446 -2.9643 3.4934 C.ar 1 <0> -0.1130 12 O1 0.3193 -3.8705 5.6811 O.3 1 <0> -0.4824 13 O2 3.0591 -3.8927 5.9645 O.3 1 <0> -0.4834 14 O3 1.5019 -2.4804 0.0702 O.3 1 <0> -0.5459 15 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1235 16 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1289 17 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1239 18 H5 -0.9445 -0.3533 0.0092 H 1 <0> 0.4318 19 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1374 20 H7 0.2024 -0.1392 2.0889 H 1 <0> 0.1442 21 H8 3.3558 -2.1816 1.7996 H 1 <0> 0.1305 22 H9 4.3755 -2.9985 3.8853 H 1 <0> 0.1437 23 H10 -0.5294 -2.9512 3.3811 H 1 <0> 0.1391 24 H11 0.0618 -3.1805 6.3078 H 1 <0> 0.3948 25 H12 3.1939 -3.2060 6.6318 H 1 <0> 0.3974 26 H13 2.4219 -2.1826 0.0775 H 1 <0> 0.3895 27 H14 0.4744 -0.3295 -0.8281 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 27 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 6 1 13 4 14 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 21 1 18 8 9 ar 19 8 22 1 20 9 10 ar 21 9 13 1 22 10 11 ar 23 10 12 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE ZINC06361277 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4275 0.0099 C.3 1 <0> 0.0160 2 C2 -0.7479 1.9012 -1.2285 C.2 1 <0> 0.3082 3 C3 -0.3491 1.2955 -2.5587 C.3 1 <0> 0.0222 4 H1 0.6348 1.6627 -2.8507 H 1 <0> 0.1032 5 C4 -0.3050 -0.2290 -2.3902 C.3 1 <0> 0.0961 6 H2 0.1189 -0.6827 -3.2860 H 1 <0> 0.0868 7 C5 0.5675 -0.5723 -1.1803 C.3 1 <0> 0.0916 8 H3 1.5699 -0.1715 -1.3311 H 1 <0> 0.0895 9 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3390 10 C6 0.6458 -2.0924 -1.0248 C.3 1 <0> 0.0879 11 O2 1.5521 -2.4171 0.0313 O.3 1 <0> -0.5678 12 O3 -1.6289 -0.7256 -2.1834 O.3 1 <0> -0.5452 13 O4 -1.3107 1.6448 -3.5563 O.3 1 <0> -0.5459 14 O5 -1.6197 2.7339 -1.1584 O.2 1 <0> -0.4266 15 H4 1.0038 1.8086 0.0022 H 1 <0> 0.0912 16 H5 -0.3433 -2.4848 -0.7883 H 1 <0> 0.0686 17 H6 0.9993 -2.5351 -1.9560 H 1 <0> 0.0655 18 H7 1.6513 -3.3665 0.1863 H 1 <0> 0.3856 19 H8 -2.2377 -0.5370 -2.9106 H 1 <0> 0.3905 20 H9 -1.4044 2.5971 -3.6961 H 1 <0> 0.3947 21 H10 -0.5351 1.7828 0.9008 H 1 <0> 0.1269 @BOND 1 1 9 1 2 1 15 1 3 1 21 1 4 1 2 1 5 2 3 1 6 2 14 2 7 3 4 1 8 3 5 1 9 3 13 1 10 5 6 1 11 5 7 1 12 5 12 1 13 7 8 1 14 7 9 1 15 7 10 1 16 10 11 1 17 10 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 @MOLECULE ZINC13522720 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1659 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0696 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1276 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3961 5 O1 1.8885 -0.8619 1.1351 O.2 1 <0> -0.5061 6 C4 0.0709 -0.5541 2.4647 C.2 1 <0> -0.1891 7 N1 -1.1728 -0.1654 2.5164 N.2 1 <0> -0.2651 8 C5 -1.8566 -0.1895 3.6616 C.2 1 <0> -0.2389 9 C6 -1.1978 -0.6655 4.8929 C.2 1 <0> 0.4381 10 N2 -1.9425 -0.6806 6.0660 N.pl3 1 <0> -0.6460 11 C7 -3.0687 0.1360 6.0865 C.2 1 <0> 0.6407 12 N3 -3.8392 0.1672 4.9312 N.pl3 1 <0> -0.7081 13 C8 -3.1882 0.2371 3.7253 C.2 1 <0> 0.5554 14 O2 -3.8153 0.7048 2.6296 O.3 1 <0> -0.6118 15 N4 -3.3853 0.8366 7.1377 N.2 1 <0> -0.7398 16 N5 0.0376 -1.0561 4.8690 N.2 1 <0> -0.6150 17 C9 0.8342 -1.0568 3.6494 C.3 1 <0> 0.1410 18 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5581 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0511 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0650 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0776 22 H5 -4.1760 1.3983 7.1261 H 1 <0> 0.3508 23 H6 1.1717 -2.0730 3.4458 H 1 <0> 0.0588 24 H7 1.7068 -0.4216 3.8018 H 1 <0> 0.0603 25 H8 1.5879 -0.1667 -1.2470 H 1 <0> 0.3732 26 H9 -4.8078 0.1401 4.9755 H 1 <0> 0.4146 27 H10 -1.6919 -1.2287 6.8261 H 1 <0> 0.4241 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 2 9 4 6 1 10 6 17 1 11 6 7 2 12 7 8 1 13 8 13 2 14 8 9 1 15 9 10 1 16 9 16 2 17 10 11 1 18 10 27 1 19 11 12 1 20 11 15 2 21 12 13 1 22 12 26 1 23 13 14 1 24 15 22 1 25 16 17 1 26 17 23 1 27 17 24 1 28 18 25 1 @MOLECULE ZINC00039089 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0480 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5055 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0449 4 C3 0.7333 -2.0205 1.1837 C.3 1 <0> 0.1366 5 H1 1.2435 -2.3721 0.2869 H 1 <0> 0.1333 6 C4 1.4622 -2.5197 2.4046 C.ar 1 <0> -0.1383 7 C5 0.7829 -2.6724 3.5990 C.ar 1 <0> -0.0980 8 C6 1.4470 -3.1300 4.7218 C.ar 1 <0> -0.1235 9 C7 2.7964 -3.4372 4.6515 C.ar 1 <0> 0.1051 10 C8 3.4799 -3.2840 3.4492 C.ar 1 <0> 0.0898 11 C9 2.8072 -2.8295 2.3263 C.ar 1 <0> -0.1136 12 O1 4.8043 -3.5842 3.3751 O.3 1 <0> -0.4846 13 O2 3.4513 -3.8871 5.7552 O.3 1 <0> -0.4850 14 O3 -0.6073 -2.5152 1.1939 O.3 1 <0> -0.5473 15 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1243 16 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1289 17 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1236 18 H5 -0.9445 -0.3533 0.0092 H 1 <0> 0.4339 19 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1453 20 H7 0.2024 -0.1392 2.0889 H 1 <0> 0.1376 21 H8 -0.2688 -2.4333 3.6552 H 1 <0> 0.1307 22 H9 0.9143 -3.2477 5.6539 H 1 <0> 0.1435 23 H10 3.3345 -2.7132 1.3910 H 1 <0> 0.1388 24 H11 4.9865 -4.5027 3.1336 H 1 <0> 0.3971 25 H12 3.4399 -4.8489 5.8546 H 1 <0> 0.3991 26 H13 -1.1219 -2.2410 1.9653 H 1 <0> 0.3892 27 H14 0.4744 -0.3295 -0.8281 H 1 <0> 0.4317 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 27 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 6 1 13 4 14 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 21 1 18 8 9 ar 19 8 22 1 20 9 10 ar 21 9 13 1 22 10 11 ar 23 10 12 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE ZINC04655407 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3705 2.1214 0.0837 C.3 1 <0> -0.1535 2 C2 -0.3379 0.6130 -0.1702 C.3 1 <0> -0.1264 3 C3 -1.7169 0.0170 0.1200 C.3 1 <0> -0.1210 4 C4 -1.6842 -1.4914 -0.1340 C.3 1 <0> -0.1151 5 C5 -3.0632 -2.0873 0.1562 C.3 1 <0> -0.1017 6 C6 -3.0311 -3.5731 -0.0939 C.2 1 <0> -0.1617 7 C7 -3.4447 -4.4023 0.8320 C.2 1 <0> -0.1490 8 C8 -4.1024 -3.8714 2.0797 C.3 1 <0> -0.0860 9 C9 -5.4373 -4.5445 2.2692 C.2 1 <0> -0.1455 10 C10 -5.7266 -5.1154 3.4122 C.2 1 <0> -0.1568 11 C11 -4.7971 -4.9607 4.5883 C.3 1 <0> -0.0928 12 C12 -5.5818 -4.4375 5.7931 C.3 1 <0> -0.0042 13 H1 -6.6342 -4.7188 5.8304 H 1 <0> 0.1218 14 C13 -4.8356 -4.2907 7.1207 C.3 1 <0> 0.0019 15 H2 -5.3928 -4.4735 8.0395 H 1 <0> 0.1236 16 O1 -5.2138 -3.1633 6.3251 O.3 1 <0> -0.3552 17 C14 -3.3558 -4.6782 7.1535 C.3 1 <0> -0.0871 18 C15 -2.8418 -4.5791 8.5666 C.2 1 <0> -0.1814 19 C16 -2.2325 -5.6008 9.1152 C.2 1 <0> -0.1290 20 C17 -1.8891 -6.8091 8.2826 C.3 1 <0> -0.1068 21 C18 -0.4003 -7.1270 8.4350 C.3 1 <0> -0.0870 22 C19 -0.0516 -8.3537 7.5897 C.3 1 <0> -0.1835 23 C20 1.4149 -8.6669 7.7397 C.2 1 <0> 0.4873 24 O2 2.1161 -7.9732 8.4564 O.co2 1 <0> -0.6994 25 O3 1.9000 -9.6139 7.1445 O.co2 1 <0> -0.7090 26 H3 0.6119 2.5460 -0.1230 H 1 <0> 0.0527 27 H4 -1.1109 2.5839 -0.5691 H 1 <0> 0.0520 28 H5 -0.6358 2.3091 1.1242 H 1 <0> 0.0538 29 H6 -0.0726 0.4254 -1.2107 H 1 <0> 0.0598 30 H7 0.4025 0.1506 0.4825 H 1 <0> 0.0621 31 H8 -1.9821 0.2047 1.1604 H 1 <0> 0.0617 32 H9 -2.4572 0.4795 -0.5328 H 1 <0> 0.0598 33 H10 -1.4190 -1.6790 -1.1744 H 1 <0> 0.0608 34 H11 -0.9439 -1.9538 0.5188 H 1 <0> 0.0639 35 H12 -3.3285 -1.8997 1.1966 H 1 <0> 0.0760 36 H13 -3.8036 -1.6249 -0.4966 H 1 <0> 0.0667 37 H14 -2.6671 -3.9542 -1.0366 H 1 <0> 0.1083 38 H15 -3.3144 -5.4664 0.7013 H 1 <0> 0.1102 39 H16 -3.4665 -4.0764 2.9410 H 1 <0> 0.0849 40 H17 -4.2483 -2.7955 1.9838 H 1 <0> 0.0840 41 H18 -6.1555 -4.5562 1.4627 H 1 <0> 0.1100 42 H19 -6.6311 -5.6970 3.5117 H 1 <0> 0.1130 43 H20 -4.3570 -5.9274 4.8333 H 1 <0> 0.0918 44 H21 -4.0059 -4.2548 4.3357 H 1 <0> 0.0893 45 H22 -3.2402 -5.7013 6.7957 H 1 <0> 0.0975 46 H23 -2.7891 -4.0029 6.5125 H 1 <0> 0.0782 47 H24 -2.9756 -3.6657 9.1271 H 1 <0> 0.1070 48 H25 -1.9764 -5.5773 10.1641 H 1 <0> 0.1097 49 H26 -2.4790 -7.6617 8.6190 H 1 <0> 0.0664 50 H27 -2.1115 -6.6039 7.2354 H 1 <0> 0.0691 51 H28 0.1896 -6.2744 8.0985 H 1 <0> 0.0591 52 H29 -0.1779 -7.3322 9.4821 H 1 <0> 0.0594 53 H30 -0.6415 -9.2064 7.9261 H 1 <0> 0.0552 54 H31 -0.2740 -8.1486 6.5425 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 1 32 12 16 1 33 12 14 1 34 14 15 1 35 14 16 1 36 14 17 1 37 17 18 1 38 17 45 1 39 17 46 1 40 18 19 2 41 18 47 1 42 19 20 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 53 1 52 22 54 1 53 23 24 2 54 23 25 1 @MOLECULE ZINC00154729 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5165 1.3154 0.0695 C.3 1 <0> -0.0531 2 N1 -0.0124 -0.0551 0.0745 N.4 1 <0> -0.2644 3 C2 0.4159 -0.7407 1.3011 C.3 1 <0> -0.0549 4 C3 -1.4799 -0.0138 0.0236 C.3 1 <0> -0.0444 5 C4 0.4980 -0.7812 -1.0960 C.3 1 <0> -0.0482 6 C5 2.0260 -0.7063 -1.1163 C.3 1 <0> 0.1098 7 H1 2.3395 0.3358 -1.0540 H 1 <0> 0.1222 8 C6 2.5494 -1.3195 -2.4166 C.3 1 <0> -0.2184 9 C7 4.0433 -1.1358 -2.4930 C.2 1 <0> 0.4913 10 O1 4.6344 -0.5672 -1.5909 O.co2 1 <0> -0.6798 11 O2 4.6607 -1.5559 -3.4567 O.co2 1 <0> -0.6897 12 O3 2.5532 -1.4297 -0.0024 O.3 1 <0> -0.5344 13 H2 1.6054 1.2847 0.1073 H 1 <0> 0.1328 14 H3 0.1987 1.8241 -0.8406 H 1 <0> 0.1179 15 H4 0.1378 1.8542 0.9380 H 1 <0> 0.1181 16 H5 -0.1001 -0.3081 2.1582 H 1 <0> 0.1091 17 H6 0.1734 -1.8009 1.2283 H 1 <0> 0.1122 18 H7 1.4920 -0.6219 1.4269 H 1 <0> 0.1506 19 H8 -1.7977 0.4949 -0.8865 H 1 <0> 0.1166 20 H9 -1.8724 -1.0307 0.0273 H 1 <0> 0.1161 21 H10 -1.8586 0.5250 0.8921 H 1 <0> 0.1172 22 H11 0.1860 -1.8242 -1.0410 H 1 <0> 0.1250 23 H12 0.1000 -0.3305 -2.0051 H 1 <0> 0.1311 24 H13 2.3126 -2.3832 -2.4378 H 1 <0> 0.0707 25 H14 2.0787 -0.8255 -3.2666 H 1 <0> 0.0745 26 H15 2.3136 -2.3665 0.0071 H 1 <0> 0.3721 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 19 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 8 1 19 6 12 1 20 8 9 1 21 8 24 1 22 8 25 1 23 9 10 2 24 9 11 1 25 12 26 1 @MOLECULE ZINC02570876 37 37 0 0 0 SMALL USER_CHARGES 1-(3-chlorophenyl)-2-tert-butylamino-propan-1-ol @ATOM 1 C1 -4.1752 0.1780 1.3291 C.3 1 <0> -0.1847 2 C2 -2.9401 0.9933 1.7173 C.3 1 <0> -0.0080 3 H1 -2.4380 0.5143 2.5579 H 1 <0> 0.1520 4 C3 -1.9827 1.0671 0.5262 C.3 1 <0> 0.1376 5 H2 -1.6784 0.0599 0.2416 H 1 <0> 0.1547 6 C4 -0.7661 1.8702 0.9086 C.ar 1 <0> -0.1376 7 C5 -0.8224 3.2517 0.9101 C.ar 1 <0> -0.1518 8 C6 0.2946 3.9889 1.2556 C.ar 1 <0> -0.0815 9 C7 1.4673 3.3453 1.6041 C.ar 1 <0> -0.0941 10 C8 1.5227 1.9631 1.6073 C.ar 1 <0> -0.0183 11 C9 0.4041 1.2256 1.2618 C.ar 1 <0> -0.0888 12 Cl1 2.9953 1.1542 2.0442 Cl 1 <0> -0.0373 13 O1 -2.6409 1.6951 -0.5758 O.3 1 <0> -0.5248 14 C10 -3.4476 2.4784 3.5611 C.3 1 <0> 0.0598 15 C11 -2.0766 2.2183 4.1884 C.3 1 <0> -0.1768 16 C12 -3.9128 3.8912 3.9195 C.3 1 <0> -0.1784 17 C13 -4.4550 1.4587 4.0961 C.3 1 <0> -0.1790 18 H3 -4.6383 0.6181 0.4460 H 1 <0> 0.0916 19 H4 -3.8793 -0.8482 1.1110 H 1 <0> 0.1091 20 H5 -4.8879 0.1831 2.1539 H 1 <0> 0.0893 21 H6 -1.7381 3.7550 0.6373 H 1 <0> 0.1221 22 H7 0.2512 5.0681 1.2531 H 1 <0> 0.1464 23 H8 2.3402 3.9215 1.8733 H 1 <0> 0.1477 24 H9 0.4469 0.1464 1.2638 H 1 <0> 0.1458 25 H10 -2.9398 2.5965 -0.3936 H 1 <0> 0.3677 26 H11 -1.3365 2.8732 3.7285 H 1 <0> 0.0797 27 H12 -2.1232 2.4180 5.2590 H 1 <0> 0.1078 28 H13 -1.7935 1.1786 4.0247 H 1 <0> 0.0813 29 H14 -4.8895 4.0765 3.4726 H 1 <0> 0.0834 30 H15 -3.9851 3.9860 5.0030 H 1 <0> 0.1089 31 H16 -3.1951 4.6177 3.5384 H 1 <0> 0.0804 32 H17 -4.1184 0.4517 3.8496 H 1 <0> 0.0845 33 H18 -4.5350 1.5604 5.1784 H 1 <0> 0.1061 34 H19 -5.4294 1.6376 3.6414 H 1 <0> 0.0835 35 N1 -3.3521 2.3586 2.0939 N.4 1 <0> -0.5246 36 H20 -4.2679 2.5632 1.6771 H 1 <0> 0.4291 37 H21 -2.6590 3.0303 1.7437 H 1 <0> 0.4170 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 35 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 22 1 17 9 10 ar 18 9 23 1 19 10 11 ar 20 10 12 1 21 11 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 17 1 26 14 35 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 35 36 1 37 35 37 1 @MOLECULE ZINC12496894 75 74 0 0 0 SMALL USER_CHARGES [(2R)-4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxo-butyl]-trimethyl-ammonium @ATOM 1 C1 7.1786 15.4628 -6.1682 C.3 1 <0> -0.1545 2 C2 6.8166 15.8393 -4.7301 C.3 1 <0> -0.1257 3 C3 7.7281 15.0844 -3.7604 C.3 1 <0> -0.1217 4 C4 7.3662 15.4608 -2.3223 C.3 1 <0> -0.1141 5 C5 8.2777 14.7059 -1.3527 C.3 1 <0> -0.1027 6 C6 7.9211 15.0767 0.0638 C.2 1 <0> -0.1580 7 C7 7.6644 14.1388 0.9415 C.2 1 <0> -0.1540 8 C8 7.8826 12.6913 0.5833 C.3 1 <0> -0.0835 9 C9 8.7511 12.0405 1.6288 C.2 1 <0> -0.1518 10 C10 8.3640 10.9278 2.2018 C.2 1 <0> -0.1598 11 C11 7.1132 10.2326 1.7295 C.3 1 <0> -0.1023 12 C12 7.4268 8.7650 1.4317 C.3 1 <0> -0.1145 13 C13 6.1569 8.0592 0.9522 C.3 1 <0> -0.1204 14 C14 6.4705 6.5916 0.6544 C.3 1 <0> -0.1202 15 C15 5.2006 5.8858 0.1749 C.3 1 <0> -0.1197 16 C16 5.5143 4.4182 -0.1229 C.3 1 <0> -0.1100 17 C17 4.2443 3.7124 -0.6024 C.3 1 <0> -0.1148 18 C18 4.5532 2.2669 -0.8957 C.2 1 <0> 0.4541 19 O1 5.6742 1.8445 -0.7374 O.2 1 <0> -0.5038 20 O2 3.5832 1.4485 -1.3327 O.3 1 <0> -0.3268 21 C19 3.9236 0.0453 -1.4855 C.3 1 <0> 0.0942 22 H1 4.6221 -0.2466 -0.7013 H 1 <0> 0.0898 23 C20 4.5714 -0.1762 -2.8538 C.3 1 <0> -0.1869 24 C21 3.6545 0.3390 -3.9331 C.2 1 <0> 0.4593 25 O3 2.6228 0.8932 -3.6356 O.co2 1 <0> -0.6291 26 C22 2.6541 -0.8020 -1.3791 C.3 1 <0> -0.0071 27 N1 2.1498 -0.7574 -0.0001 N.4 1 <0> -0.2710 28 C23 1.7514 0.6172 0.3313 C.3 1 <0> -0.0434 29 C24 3.2056 -1.1970 0.9219 C.3 1 <0> -0.0542 30 C25 0.9881 -1.6477 0.1255 C.3 1 <0> -0.0418 31 H2 6.5292 16.0006 -6.8589 H 1 <0> 0.0536 32 H3 8.2172 15.7299 -6.3632 H 1 <0> 0.0534 33 H4 7.0472 14.3897 -6.3069 H 1 <0> 0.0539 34 H5 5.7780 15.5722 -4.5350 H 1 <0> 0.0605 35 H6 6.9480 16.9124 -4.5914 H 1 <0> 0.0603 36 H7 8.7667 15.3515 -3.9555 H 1 <0> 0.0613 37 H8 7.5967 14.0112 -3.8991 H 1 <0> 0.0614 38 H9 6.3276 15.1937 -2.1273 H 1 <0> 0.0619 39 H10 7.4975 16.5340 -2.1836 H 1 <0> 0.0615 40 H11 9.3163 14.9730 -1.5478 H 1 <0> 0.0688 41 H12 8.1463 13.6328 -1.4914 H 1 <0> 0.0757 42 H13 7.8773 16.1157 0.3553 H 1 <0> 0.1086 43 H14 7.2963 14.4028 1.9220 H 1 <0> 0.1080 44 H15 8.3734 12.6274 -0.3879 H 1 <0> 0.0840 45 H16 6.9215 12.1791 0.5391 H 1 <0> 0.0836 46 H17 9.6926 12.4913 1.9058 H 1 <0> 0.1082 47 H18 8.9414 10.5088 3.0126 H 1 <0> 0.1083 48 H19 6.7481 10.7171 0.8239 H 1 <0> 0.0761 49 H20 6.3501 10.2908 2.5056 H 1 <0> 0.0684 50 H21 7.7919 8.2805 2.3373 H 1 <0> 0.0612 51 H22 8.1900 8.7068 0.6556 H 1 <0> 0.0627 52 H23 5.7918 8.5437 0.0466 H 1 <0> 0.0625 53 H24 5.3938 8.1174 1.7283 H 1 <0> 0.0611 54 H25 6.8356 6.1071 1.5600 H 1 <0> 0.0617 55 H26 7.2337 6.5334 -0.1217 H 1 <0> 0.0639 56 H27 4.8355 6.3703 -0.7306 H 1 <0> 0.0668 57 H28 4.4375 5.9440 0.9511 H 1 <0> 0.0633 58 H29 5.8793 3.9337 0.7827 H 1 <0> 0.0699 59 H30 6.2774 4.3600 -0.8990 H 1 <0> 0.0744 60 H31 3.8792 4.1969 -1.5079 H 1 <0> 0.1124 61 H32 3.4812 3.7706 0.1738 H 1 <0> 0.1021 62 H33 5.5203 0.3584 -2.8974 H 1 <0> 0.0916 63 H34 4.7473 -1.2414 -3.0044 H 1 <0> 0.0892 64 H35 2.8818 -1.8331 -1.6495 H 1 <0> 0.1382 65 H36 1.8963 -0.4077 -2.0561 H 1 <0> 0.1663 66 H37 2.6395 1.2444 0.4080 H 1 <0> 0.1191 67 H38 1.0991 1.0050 -0.4512 H 1 <0> 0.1299 68 H39 1.2198 0.6220 1.2829 H 1 <0> 0.1117 69 H40 2.8314 -1.1638 1.9451 H 1 <0> 0.1204 70 H41 3.5012 -2.2169 0.6760 H 1 <0> 0.1215 71 H42 4.0675 -0.5363 0.8287 H 1 <0> 0.1177 72 H43 0.2047 -1.3216 -0.5586 H 1 <0> 0.1231 73 H44 1.2838 -2.6676 -0.1204 H 1 <0> 0.1183 74 H45 0.6139 -1.6146 1.1487 H 1 <0> 0.1179 75 O4 3.9838 0.1823 -5.2249 O.co2 1 <0> -0.7499 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 2 18 6 42 1 19 7 8 1 20 7 43 1 21 8 9 1 22 8 44 1 23 8 45 1 24 9 10 2 25 9 46 1 26 10 11 1 27 10 47 1 28 11 12 1 29 11 48 1 30 11 49 1 31 12 13 1 32 12 50 1 33 12 51 1 34 13 14 1 35 13 52 1 36 13 53 1 37 14 15 1 38 14 54 1 39 14 55 1 40 15 16 1 41 15 56 1 42 15 57 1 43 16 17 1 44 16 58 1 45 16 59 1 46 17 18 1 47 17 60 1 48 17 61 1 49 18 19 2 50 18 20 1 51 20 21 1 52 21 22 1 53 21 23 1 54 21 26 1 55 23 24 1 56 23 62 1 57 23 63 1 58 24 25 2 59 24 75 1 60 26 27 1 61 26 64 1 62 26 65 1 63 27 28 1 64 27 29 1 65 27 30 1 66 28 66 1 67 28 67 1 68 28 68 1 69 29 69 1 70 29 70 1 71 29 71 1 72 30 72 1 73 30 73 1 74 30 74 1 @MOLECULE ZINC00404471 12 12 0 0 0 SMALL USER_CHARGES 1,2,3-trichlorobenzene @ATOM 1 C1 -1.2476 3.7895 0.0340 C.ar 1 <0> -0.0896 2 C2 -0.0608 4.4981 0.0269 C.ar 1 <0> -0.0952 3 C3 1.1475 3.8246 0.0117 C.ar 1 <0> -0.0231 4 C4 1.1677 2.4404 0.0040 C.ar 1 <0> -0.0317 5 C5 -0.0215 1.7317 0.0116 C.ar 1 <0> -0.0231 6 C6 -1.2286 2.4073 0.0210 C.ar 1 <0> -0.0952 7 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0342 8 Cl2 2.6833 1.5940 -0.0156 Cl 1 <0> -0.0254 9 Cl3 2.6377 4.7150 0.0017 Cl 1 <0> -0.0342 10 H1 -2.1905 4.3160 0.0455 H 1 <0> 0.1507 11 H2 -0.0769 5.5780 0.0329 H 1 <0> 0.1505 12 H3 -2.1565 1.8547 0.0220 H 1 <0> 0.1504 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 @MOLECULE ZINC01532677 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.8293 5.1060 -1.1788 C.3 1 <0> -0.1514 2 C2 0.7689 3.5778 -1.2191 C.3 1 <0> 0.0698 3 H1 1.2845 3.2170 -2.1091 H 1 <0> 0.0707 4 C3 -0.6931 3.1254 -1.2571 C.3 1 <0> 0.0850 5 H2 -1.2195 3.5208 -0.3884 H 1 <0> 0.0842 6 C4 -0.7465 1.5946 -1.2366 C.3 1 <0> 0.1210 7 H3 -0.2637 1.2009 -2.1310 H 1 <0> 0.0788 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0583 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0793 10 C6 1.4231 1.6170 -0.0028 C.3 1 <0> 0.2370 11 H5 1.9471 1.2304 -0.8770 H 1 <0> 0.0628 12 O1 1.4009 3.0450 -0.0534 O.3 1 <0> -0.3923 13 O2 2.0973 1.1924 1.1834 O.3 1 <0> -0.5421 14 O3 -0.6839 1.5478 1.1819 O.3 1 <0> -0.5390 15 O4 -2.1086 1.1643 -1.1977 O.3 1 <0> -0.5373 16 O5 -1.3117 3.6088 -2.4512 O.3 1 <0> -0.5502 17 H6 1.8703 5.4280 -1.1507 H 1 <0> 0.0738 18 H7 0.3472 5.5123 -2.0680 H 1 <0> 0.0784 19 H8 0.3133 5.4667 -0.2890 H 1 <0> 0.0709 20 H9 3.0142 1.4935 1.2438 H 1 <0> 0.3953 21 H10 -0.2706 1.2640 2.0087 H 1 <0> 0.3869 22 H11 -2.2171 0.2037 -1.1761 H 1 <0> 0.3799 23 H12 -1.3094 4.5723 -2.5330 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC01995685 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0470 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5105 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0096 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> -0.0596 5 C4 1.4158 -2.4937 -2.4549 C.2 1 <0> -0.2068 6 C5 0.8398 -2.8444 -3.6156 C.2 1 <0> 0.0849 7 N2 1.7970 -3.2337 -4.5126 N.pl3 1 <0> -0.5881 8 H1 1.6229 -3.5310 -5.4193 H 1 <0> 0.4234 9 C6 3.0441 -3.1405 -3.9363 C.ar 1 <0> 0.0940 10 C7 2.8605 -2.6668 -2.6242 C.ar 1 <0> -0.1013 11 C8 3.9654 -2.4671 -1.7948 C.ar 1 <0> -0.0848 12 C9 5.2220 -2.7297 -2.2638 C.ar 1 <0> -0.1321 13 C10 5.4086 -3.1931 -3.5586 C.ar 1 <0> -0.0932 14 C11 4.3314 -3.4061 -4.3910 C.ar 1 <0> -0.1216 15 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1229 16 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1226 17 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1259 18 H5 0.4901 -0.3383 0.8195 H 1 <0> 0.4301 19 H6 0.1625 -0.1167 -2.0897 H 1 <0> 0.1305 20 H7 1.7123 -0.1005 -1.2143 H 1 <0> 0.1314 21 H8 1.2376 -2.3687 -0.3319 H 1 <0> 0.0918 22 H9 -0.3122 -2.3849 -1.2073 H 1 <0> 0.0913 23 H10 -0.2219 -2.8230 -3.8122 H 1 <0> 0.1731 24 H11 3.8279 -2.1059 -0.7864 H 1 <0> 0.1180 25 H12 6.0765 -2.5749 -1.6217 H 1 <0> 0.1274 26 H13 6.4078 -3.3955 -3.9150 H 1 <0> 0.1319 27 H14 4.4871 -3.7659 -5.3973 H 1 <0> 0.1259 28 H15 -0.9445 -0.3533 0.0092 H 1 <0> 0.4295 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 28 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 10 1 15 5 6 2 16 6 7 1 17 6 23 1 18 7 8 1 19 7 9 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 11 12 ar 24 11 24 1 25 12 13 ar 26 12 25 1 27 13 14 ar 28 13 26 1 29 14 27 1 @MOLECULE ZINC00152270 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.1724 2 C2 1.1849 2.0698 0.0019 C.ar 1 <0> -0.0783 3 C3 2.3651 1.3426 -0.0133 C.ar 1 <0> -0.0680 4 C4 2.3054 -0.0383 -0.0202 C.ar 1 <0> 0.0963 5 N1 1.1443 -0.6632 -0.0129 N.ar 1 <0> -0.4879 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0666 7 C6 3.6964 2.0488 -0.0227 C.3 1 <0> -0.1560 8 C7 4.1540 2.2771 1.3949 C.2 1 <0> 0.4967 9 O1 3.4631 1.9011 2.3265 O.co2 1 <0> -0.6880 10 O2 5.2151 2.8376 1.6101 O.co2 1 <0> -0.6991 11 H1 -0.9552 1.9117 0.0259 H 1 <0> 0.1256 12 H2 1.2009 3.1496 0.0072 H 1 <0> 0.1255 13 H3 3.2203 -0.6121 -0.0320 H 1 <0> 0.1477 14 H4 -0.9294 -0.5505 0.0083 H 1 <0> 0.1456 15 H5 4.4293 1.4355 -0.5468 H 1 <0> 0.0737 16 H6 3.5953 3.0079 -0.5308 H 1 <0> 0.0718 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 6 14 1 12 7 8 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 10 1 @MOLECULE ZINC12502855 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1069 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0625 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1902 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0761 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.0910 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1523 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0601 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0699 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0714 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0497 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5450 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5264 13 O3 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7492 14 P1 1.2945 5.9732 -2.3970 P.3 1 <0> 2.1390 15 O4 2.7960 5.5684 -2.5874 O.2 1 <0> -1.1865 16 O5 0.5147 5.7308 -3.7340 O.3 1 <0> -1.1904 17 O6 1.2074 7.4885 -2.0089 O.3 1 <0> -1.1843 18 O7 -1.4423 3.5833 -0.0474 O.3 1 <0> -0.5337 19 O8 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.7349 20 P2 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.1318 21 O9 -2.5139 0.8835 -3.7719 O.2 1 <0> -1.1869 22 O10 -1.9334 -1.2024 -2.4091 O.3 1 <0> -1.1959 23 O11 -4.2171 -0.0845 -2.1265 O.3 1 <0> -1.1788 24 O12 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5050 25 H5 -1.3006 3.4836 -2.1062 H 1 <0> 0.0686 26 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0433 27 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3747 28 H8 3.2717 3.3575 0.7539 H 1 <0> 0.3388 29 H9 -1.4929 4.5463 0.0244 H 1 <0> 0.3562 30 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3345 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 29 1 26 19 20 1 27 20 21 2 28 20 22 1 29 20 23 1 30 24 30 1 @MOLECULE ZINC62236716 102 107 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3385 2.8906 -0.0856 C.3 1 <0> -0.1423 2 C2 1.1699 1.3900 -0.3339 C.3 1 <0> -0.0282 3 C3 -0.1803 1.1767 -0.9477 C.3 1 <0> -0.1055 4 C4 -0.7972 -0.1759 -0.7510 C.3 1 <0> -0.0925 5 C5 -0.6078 -0.7800 0.6260 C.3 1 <0> -0.1174 6 C6 -1.6195 -0.2019 1.6064 C.3 1 <0> -0.0815 7 C7 -1.5426 -0.9052 2.9582 C.3 1 <0> -0.1032 8 C8 -0.1522 -0.7850 3.5635 C.3 1 <0> 0.0123 9 C9 0.9187 -1.1068 2.5832 C.2 1 <0> -0.0364 10 C10 2.0077 -1.7912 2.8716 C.2 1 <0> -0.1948 11 C11 2.2172 -2.3339 4.2711 C.3 1 <0> -0.0701 12 C12 0.8263 -2.7638 4.7357 C.3 1 <0> -0.0778 13 H1 0.4014 -3.3589 3.8861 H 1 <0> 0.0916 14 C13 -0.0703 -1.5605 4.8835 C.3 1 <0> -0.0172 15 C14 -1.4500 -1.9343 5.3898 C.3 1 <0> -0.1083 16 C15 -1.4288 -2.9198 6.5598 C.3 1 <0> -0.1047 17 C16 -0.0222 -3.2140 7.0501 C.3 1 <0> -0.0600 18 H2 0.4175 -2.2567 7.4108 H 1 <0> 0.0679 19 C17 0.8501 -3.7238 5.9183 C.3 1 <0> -0.0186 20 C18 2.2818 -3.9226 6.4110 C.3 1 <0> -0.1374 21 C19 2.3430 -4.8214 7.6364 C.3 1 <0> 0.0943 22 H3 3.3851 -4.7751 8.0213 H 1 <0> 0.0280 23 C20 1.4300 -4.3577 8.7555 C.3 1 <0> 0.1202 24 H4 1.8458 -3.4384 9.1948 H 1 <0> 0.0665 25 C21 -0.0005 -4.0674 8.3089 C.3 1 <0> -0.0297 26 C22 -0.8070 -5.3549 8.1969 C.3 1 <0> -0.1339 27 C23 -0.6439 -3.2330 9.4478 C.3 1 <0> 0.0770 28 O1 -0.6456 -3.9970 10.6555 O.3 1 <0> -0.5314 29 O2 1.4002 -5.3537 9.7878 O.3 1 <0> -0.2986 30 C24 2.4010 -5.1793 10.7928 C.3 1 <0> 0.2692 31 H5 3.3729 -5.0438 10.3184 H 1 <0> 0.0488 32 C25 2.4407 -6.4163 11.6939 C.3 1 <0> 0.1076 33 H6 2.7209 -7.2884 11.1032 H 1 <0> 0.0670 34 C26 3.4731 -6.1967 12.8041 C.3 1 <0> 0.0764 35 H7 4.4641 -6.0865 12.3638 H 1 <0> 0.0718 36 C27 3.1118 -4.9252 13.5779 C.3 1 <0> 0.0456 37 H8 3.8720 -4.7309 14.3346 H 1 <0> 0.0594 38 C28 3.0462 -3.7457 12.6041 C.3 1 <0> 0.0369 39 O3 2.0903 -4.0277 11.5799 O.3 1 <0> -0.3664 40 O4 1.8415 -5.0954 14.2099 O.3 1 <0> -0.5235 41 O5 3.4662 -7.3167 13.6915 O.3 1 <0> -0.5504 42 O6 1.1516 -6.6263 12.2737 O.3 1 <0> -0.5077 43 O7 2.0985 -6.1866 7.3036 O.3 1 <0> -0.5413 44 C29 0.3296 -5.0627 5.3614 C.3 1 <0> -0.1572 45 C30 0.5429 -0.5284 5.8368 C.3 1 <0> -0.1671 46 C31 0.8078 -0.6776 1.1287 C.3 1 <0> -0.0109 47 H9 1.4099 -1.3992 0.5445 H 1 <0> 0.0574 48 C32 1.4497 0.6775 0.9551 C.3 1 <0> -0.0971 49 C33 0.0277 0.6800 3.9831 C.3 1 <0> -0.1594 50 C34 -0.9152 -2.2546 0.4641 C.2 1 <0> 0.4988 51 O8 -1.2346 -2.6945 -0.6272 O.co2 1 <0> -0.7029 52 O9 -0.8430 -3.0015 1.4251 O.co2 1 <0> -0.6752 53 C35 2.2112 0.9731 -1.3385 C.2 1 <0> 0.4634 54 O10 3.0327 0.1369 -1.0455 O.2 1 <0> -0.4999 55 O11 2.2269 1.5304 -2.5595 O.3 1 <0> -0.3544 56 C36 3.2427 1.0875 -3.4618 C.3 1 <0> 0.0328 57 H10 2.3577 3.0920 0.2442 H 1 <0> 0.0558 58 H11 1.1407 3.4361 -1.0083 H 1 <0> 0.0669 59 H12 0.6372 3.2125 0.6843 H 1 <0> 0.0717 60 H13 -0.8576 1.9207 -0.5293 H 1 <0> 0.0643 61 H14 -0.0979 1.3619 -2.0167 H 1 <0> 0.0665 62 H15 -1.8687 -0.0952 -0.9366 H 1 <0> 0.0580 63 H16 -0.3746 -0.8622 -1.4833 H 1 <0> 0.0665 64 H17 -1.4478 0.8691 1.7243 H 1 <0> 0.0413 65 H18 -2.6288 -0.3353 1.1940 H 1 <0> 0.0436 66 H19 -2.2674 -0.4304 3.6352 H 1 <0> 0.0365 67 H20 -1.8244 -1.9523 2.8592 H 1 <0> 0.1007 68 H21 2.7524 -1.9664 2.1127 H 1 <0> 0.0980 69 H22 2.8724 -3.2095 4.2054 H 1 <0> 0.0579 70 H23 2.6656 -1.5912 4.9111 H 1 <0> 0.0632 71 H24 -1.9794 -1.0265 5.7073 H 1 <0> 0.0525 72 H25 -2.0327 -2.3880 4.5781 H 1 <0> 0.0743 73 H26 -2.0300 -2.4904 7.3708 H 1 <0> 0.0515 74 H27 -1.9261 -3.8422 6.2434 H 1 <0> 0.0630 75 H28 2.8764 -4.3744 5.6093 H 1 <0> 0.0732 76 H29 2.7175 -2.9485 6.6528 H 1 <0> 0.0690 77 H30 -0.3254 -6.0245 7.4843 H 1 <0> 0.0712 78 H31 -0.8574 -5.8381 9.1726 H 1 <0> 0.0709 79 H32 -1.8153 -5.1233 7.8536 H 1 <0> 0.0427 80 H33 -0.0698 -2.3186 9.5972 H 1 <0> 0.0300 81 H34 -1.6687 -2.9785 9.1774 H 1 <0> 0.0401 82 H35 -1.0343 -3.5364 11.4117 H 1 <0> 0.3623 83 H36 2.7476 -2.8461 13.1423 H 1 <0> 0.1005 84 H37 4.0266 -3.5914 12.1535 H 1 <0> 0.0533 85 H38 1.5493 -4.3269 14.7189 H 1 <0> 0.3707 86 H39 4.0976 -7.2449 14.4204 H 1 <0> 0.3812 87 H40 1.1037 -7.3954 12.8579 H 1 <0> 0.3723 88 H41 2.7306 -6.5568 6.6723 H 1 <0> 0.3712 89 H42 0.8902 -5.3257 4.4644 H 1 <0> 0.0485 90 H43 0.4581 -5.8428 6.1118 H 1 <0> 0.0817 91 H44 -0.7276 -4.9670 5.1141 H 1 <0> 0.0535 92 H45 -0.1815 0.2626 6.0306 H 1 <0> 0.0600 93 H46 0.8100 -1.0143 6.7752 H 1 <0> 0.0460 94 H47 1.4361 -0.0997 5.3824 H 1 <0> 0.0637 95 H48 2.5365 0.5474 1.0312 H 1 <0> 0.0687 96 H49 1.1488 1.3346 1.7687 H 1 <0> 0.0706 97 H50 -0.6770 0.9190 4.7795 H 1 <0> 0.0581 98 H51 1.0459 0.8330 4.3409 H 1 <0> 0.0597 99 H52 -0.1578 1.3286 3.1269 H 1 <0> 0.0456 100 H53 4.2238 1.2927 -3.0335 H 1 <0> 0.0557 101 H54 3.1368 0.0158 -3.6303 H 1 <0> 0.0597 102 H55 3.1422 1.6161 -4.4097 H 1 <0> 0.0975 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 48 1 6 2 3 1 7 2 53 1 8 3 4 1 9 3 60 1 10 3 61 1 11 4 5 1 12 4 62 1 13 4 63 1 14 5 46 1 15 5 6 1 16 5 50 1 17 6 7 1 18 6 64 1 19 6 65 1 20 7 8 1 21 7 66 1 22 7 67 1 23 8 14 1 24 8 9 1 25 8 49 1 26 9 10 2 27 9 46 1 28 10 11 1 29 10 68 1 30 11 12 1 31 11 69 1 32 11 70 1 33 12 13 1 34 12 19 1 35 12 14 1 36 14 15 1 37 14 45 1 38 15 16 1 39 15 71 1 40 15 72 1 41 16 17 1 42 16 73 1 43 16 74 1 44 17 18 1 45 17 25 1 46 17 19 1 47 19 20 1 48 19 44 1 49 20 21 1 50 20 75 1 51 20 76 1 52 21 22 1 53 21 23 1 54 21 43 1 55 23 24 1 56 23 25 1 57 23 29 1 58 25 26 1 59 25 27 1 60 26 77 1 61 26 78 1 62 26 79 1 63 27 28 1 64 27 80 1 65 27 81 1 66 28 82 1 67 29 30 1 68 30 31 1 69 30 39 1 70 30 32 1 71 32 33 1 72 32 34 1 73 32 42 1 74 34 35 1 75 34 36 1 76 34 41 1 77 36 37 1 78 36 38 1 79 36 40 1 80 38 39 1 81 38 83 1 82 38 84 1 83 40 85 1 84 41 86 1 85 42 87 1 86 43 88 1 87 44 89 1 88 44 90 1 89 44 91 1 90 45 92 1 91 45 93 1 92 45 94 1 93 46 47 1 94 46 48 1 95 48 95 1 96 48 96 1 97 49 97 1 98 49 98 1 99 49 99 1 100 50 51 2 101 50 52 1 102 53 54 2 103 53 55 1 104 55 56 1 105 56 100 1 106 56 101 1 107 56 102 1 @MOLECULE ZINC34118403 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3626 0.0095 C.2 1 <0> 0.1575 2 N1 1.2087 1.8215 0.0003 N.2 1 <0> -0.4237 3 C2 2.0588 0.7934 -0.0145 C.2 1 <0> -0.0699 4 C3 3.5292 0.6936 -0.0394 C.2 1 <0> 0.4591 5 N2 4.3187 1.6826 -0.3865 N.2 1 <0> -0.7350 6 N3 3.9921 -0.5668 0.3468 N.pl3 1 <0> -0.3517 7 C4 3.2063 -1.6573 0.1192 C.2 1 <0> 0.3705 8 N4 1.9056 -1.5940 -0.0146 N.2 1 <0> -0.5683 9 C5 1.3011 -0.3925 -0.0096 C.2 1 <0> 0.2732 10 N5 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4573 11 C6 -1.1669 -0.8871 0.0058 C.3 1 <0> 0.3239 12 H1 -0.9721 -1.7742 -0.5967 H 1 <0> 0.1202 13 C7 -1.5307 -1.2915 1.4566 C.3 1 <0> 0.0777 14 H2 -1.3777 -0.4612 2.1460 H 1 <0> 0.0933 15 C8 -3.0408 -1.6193 1.3015 C.3 1 <0> 0.0441 16 H3 -3.5719 -1.4541 2.2389 H 1 <0> 0.0898 17 C9 -3.4884 -0.6021 0.2298 C.3 1 <0> 0.0549 18 H4 -3.9517 0.2603 0.7092 H 1 <0> 0.1022 19 O1 -2.3200 -0.1898 -0.4917 O.3 1 <0> -0.3488 20 C10 -4.4839 -1.2607 -0.7273 C.3 1 <0> 0.0661 21 O2 -4.9813 -0.2836 -1.6438 O.3 1 <0> -0.5616 22 O3 -3.2258 -2.9604 0.8442 O.3 1 <0> -0.5342 23 O4 -0.7928 -2.4431 1.8706 O.3 1 <0> -0.5143 24 O5 5.2582 -0.7094 0.9647 O.3 1 <0> -0.6450 25 H5 -0.9081 1.9719 0.0254 H 1 <0> 0.2053 26 H6 5.2808 1.5589 -0.3841 H 1 <0> 0.3335 27 H7 3.6819 -2.6241 0.0449 H 1 <0> 0.1797 28 H8 -3.9844 -2.0563 -1.2801 H 1 <0> 0.0645 29 H9 -5.3132 -1.6796 -0.1573 H 1 <0> 0.0558 30 H10 -5.6191 -0.6316 -2.2819 H 1 <0> 0.3807 31 H11 -4.1523 -3.2133 0.7316 H 1 <0> 0.3773 32 H12 -0.9883 -2.7322 2.7724 H 1 <0> 0.3805 @BOND 1 1 10 1 2 1 2 2 3 1 25 1 4 2 3 1 5 3 9 2 6 3 4 1 7 4 5 2 8 4 6 1 9 5 26 1 10 6 7 1 11 6 24 1 12 7 8 2 13 7 27 1 14 8 9 1 15 9 10 1 16 10 11 1 17 11 12 1 18 11 19 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 23 1 23 15 16 1 24 15 17 1 25 15 22 1 26 17 18 1 27 17 19 1 28 17 20 1 29 20 21 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 34 23 32 1 @MOLECULE ZINC13527007 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0678 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0636 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0699 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0741 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.2001 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0657 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0772 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0667 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0666 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1899 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.7358 12 P1 2.0553 3.9365 -1.1659 P.3 1 <0> 2.1402 13 O2 3.5567 3.5317 -1.3563 O.2 1 <0> -1.1993 14 O3 1.2754 3.6941 -2.5029 O.3 1 <0> -1.1822 15 O4 1.9681 5.4518 -0.7777 O.3 1 <0> -1.1777 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5618 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.5299 18 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7429 19 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1499 20 O8 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.1923 21 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1913 22 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1897 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5305 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5287 25 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0552 26 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0568 27 H7 2.6363 -0.7117 1.9875 H 1 <0> 0.3746 28 H8 3.0559 1.4261 3.7121 H 1 <0> 0.3494 29 H9 -2.5986 1.3670 0.5184 H 1 <0> 0.3463 30 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3482 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 27 1 24 17 28 1 25 18 19 1 26 19 20 2 27 19 21 1 28 19 22 1 29 23 29 1 30 24 30 1 @MOLECULE ZINC62236722 102 107 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7460 1.4111 0.1601 C.3 1 <0> -0.1423 2 C2 -1.6722 -0.1001 -0.0487 C.3 1 <0> -0.0395 3 C3 -1.2843 -0.4252 -1.4901 C.3 1 <0> -0.1049 4 C4 0.1109 0.0976 -1.8030 C.3 1 <0> -0.0855 5 C5 1.1555 -0.4755 -0.8465 C.3 1 <0> -0.1193 6 C6 1.3633 -1.9603 -1.1219 C.3 1 <0> -0.0850 7 C7 2.4978 -2.5243 -0.2753 C.3 1 <0> -0.0988 8 C8 2.2868 -2.2878 1.2042 C.3 1 <0> 0.0185 9 C9 1.7334 -0.9525 1.5337 C.2 1 <0> -0.0332 10 C10 2.0508 -0.2697 2.6180 C.2 1 <0> -0.1994 11 C11 3.0608 -0.8318 3.5980 C.3 1 <0> -0.0706 12 C12 4.1119 -1.5193 2.7259 C.3 1 <0> -0.0783 13 H1 4.3557 -0.7797 1.9191 H 1 <0> 0.0951 14 C13 3.5069 -2.7089 2.0251 C.3 1 <0> -0.0131 15 C14 4.5208 -3.4592 1.1856 C.3 1 <0> -0.1075 16 C15 5.8618 -3.6792 1.8892 C.3 1 <0> -0.1038 17 C16 5.8413 -3.2259 3.3374 C.3 1 <0> -0.0611 18 H2 5.0738 -3.8332 3.8700 H 1 <0> 0.0678 19 C17 5.4296 -1.7689 3.4466 C.3 1 <0> -0.0178 20 C18 5.3155 -1.3693 4.9159 C.3 1 <0> -0.1374 21 C19 6.5911 -1.6688 5.6892 C.3 1 <0> 0.0947 22 H3 6.3640 -1.5062 6.7653 H 1 <0> 0.0277 23 C20 7.0482 -3.1072 5.5397 C.3 1 <0> 0.1198 24 H4 6.3525 -3.7602 6.0912 H 1 <0> 0.0663 25 C21 7.1087 -3.5932 4.0936 C.3 1 <0> -0.0292 26 C22 8.3905 -3.1300 3.4147 C.3 1 <0> -0.1337 27 C23 7.1730 -5.1418 4.1661 C.3 1 <0> 0.0766 28 O1 8.3517 -5.5372 4.8706 O.3 1 <0> -0.5314 29 O2 8.3443 -3.2590 6.1353 O.3 1 <0> -0.2987 30 C24 8.3100 -3.6169 7.5183 C.3 1 <0> 0.2692 31 H5 7.6396 -2.9431 8.0518 H 1 <0> 0.0487 32 C25 9.7184 -3.5089 8.1087 C.3 1 <0> 0.1076 33 H6 10.0605 -2.4758 8.0480 H 1 <0> 0.0669 34 C26 9.6844 -3.9516 9.5747 C.3 1 <0> 0.0764 35 H7 9.0435 -3.2785 10.1441 H 1 <0> 0.0718 36 C27 9.1289 -5.3769 9.6534 C.3 1 <0> 0.0456 37 H8 9.0494 -5.6798 10.6975 H 1 <0> 0.0594 38 C28 7.7433 -5.4128 9.0034 C.3 1 <0> 0.0368 39 O3 7.8407 -4.9601 7.6515 O.3 1 <0> -0.3663 40 O4 10.0050 -6.2698 8.9626 O.3 1 <0> -0.5236 41 O5 11.0075 -3.9220 10.1138 O.3 1 <0> -0.5504 42 O6 10.6097 -4.3509 7.3748 O.3 1 <0> -0.5077 43 O7 7.6364 -0.7585 5.3571 O.3 1 <0> -0.5409 44 C29 6.4506 -0.8412 2.7609 C.3 1 <0> -0.1563 45 C30 2.8952 -3.6846 3.0363 C.3 1 <0> -0.1746 46 C31 0.7614 -0.2438 0.6022 C.3 1 <0> -0.0163 47 H9 0.8311 0.8339 0.8131 H 1 <0> 0.0631 48 C32 -0.6522 -0.7228 0.9023 C.3 1 <0> -0.0895 49 C33 1.2232 -3.3082 1.6341 C.3 1 <0> -0.1690 50 C34 2.4522 0.2609 -1.1121 C.2 1 <0> 0.5019 51 O8 2.4962 1.1288 -1.9672 O.co2 1 <0> -0.7030 52 O9 3.4519 -0.0144 -0.4708 O.co2 1 <0> -0.6729 53 C35 -3.0325 -0.6983 0.2375 C.2 1 <0> 0.4670 54 O10 -3.1581 -1.5225 1.1121 O.2 1 <0> -0.5088 55 O11 -4.0995 -0.3134 -0.4802 O.3 1 <0> -0.3512 56 C36 -5.3524 -0.9194 -0.1559 C.3 1 <0> 0.0322 57 H10 -0.7680 1.8526 -0.0315 H 1 <0> 0.0823 58 H11 -2.4778 1.8374 -0.5261 H 1 <0> 0.0655 59 H12 -2.0449 1.6218 1.1869 H 1 <0> 0.0545 60 H13 -1.3113 -1.5097 -1.6342 H 1 <0> 0.0582 61 H14 -2.0088 0.0312 -2.1707 H 1 <0> 0.0659 62 H15 0.3793 -0.1992 -2.8257 H 1 <0> 0.0583 63 H16 0.1328 1.1856 -1.7546 H 1 <0> 0.0713 64 H17 0.4409 -2.5055 -0.9145 H 1 <0> 0.0408 65 H18 1.6100 -2.0967 -2.1807 H 1 <0> 0.0457 66 H19 2.5486 -3.6066 -0.4540 H 1 <0> 0.0358 67 H20 3.4428 -2.0917 -0.5961 H 1 <0> 0.0954 68 H21 1.5949 0.6881 2.8083 H 1 <0> 0.0969 69 H22 3.5181 0.0045 4.1383 H 1 <0> 0.0573 70 H23 2.5895 -1.5012 4.2991 H 1 <0> 0.0628 71 H24 4.1089 -4.4370 0.9034 H 1 <0> 0.0515 72 H25 4.7156 -2.9042 0.2581 H 1 <0> 0.0750 73 H26 6.1003 -4.7481 1.8298 H 1 <0> 0.0511 74 H27 6.6380 -3.1460 1.3293 H 1 <0> 0.0628 75 H28 5.1080 -0.2947 4.9784 H 1 <0> 0.0727 76 H29 4.4786 -1.9060 5.3709 H 1 <0> 0.0688 77 H30 8.4450 -2.0418 3.4451 H 1 <0> 0.0711 78 H31 9.2503 -3.5515 3.9354 H 1 <0> 0.0707 79 H32 8.3938 -3.4651 2.3775 H 1 <0> 0.0429 80 H33 6.2937 -5.5178 4.6892 H 1 <0> 0.0300 81 H34 7.1982 -5.5520 3.1565 H 1 <0> 0.0401 82 H35 8.4573 -6.4947 4.9542 H 1 <0> 0.3623 83 H36 7.3611 -6.4335 9.0183 H 1 <0> 0.1005 84 H37 7.0654 -4.7626 9.5564 H 1 <0> 0.0533 85 H38 9.7142 -7.1920 8.9720 H 1 <0> 0.3707 86 H39 11.0606 -4.1913 11.0410 H 1 <0> 0.3812 87 H40 11.5219 -4.3320 7.6951 H 1 <0> 0.3722 88 H41 7.4257 0.1669 5.5426 H 1 <0> 0.3710 89 H42 6.0605 0.1763 2.7405 H 1 <0> 0.0478 90 H43 7.3884 -0.8597 3.3161 H 1 <0> 0.0813 91 H44 6.6253 -1.1840 1.7411 H 1 <0> 0.0539 92 H45 2.5421 -4.5744 2.5150 H 1 <0> 0.0639 93 H46 3.6501 -3.9687 3.7695 H 1 <0> 0.0448 94 H47 2.0583 -3.2048 3.5438 H 1 <0> 0.0657 95 H48 -0.9157 -0.4546 1.9303 H 1 <0> 0.0602 96 H49 -0.7139 -1.8081 0.8020 H 1 <0> 0.0738 97 H50 1.6194 -4.3170 1.5177 H 1 <0> 0.0613 98 H51 0.9591 -3.1398 2.6781 H 1 <0> 0.0614 99 H52 0.3359 -3.1923 1.0116 H 1 <0> 0.0428 100 H53 -5.2806 -1.9983 -0.2935 H 1 <0> 0.0571 101 H54 -5.6035 -0.7015 0.8821 H 1 <0> 0.0567 102 H55 -6.1286 -0.5207 -0.8090 H 1 <0> 0.0983 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 48 1 6 2 3 1 7 2 53 1 8 3 4 1 9 3 60 1 10 3 61 1 11 4 5 1 12 4 62 1 13 4 63 1 14 5 46 1 15 5 6 1 16 5 50 1 17 6 7 1 18 6 64 1 19 6 65 1 20 7 8 1 21 7 66 1 22 7 67 1 23 8 14 1 24 8 9 1 25 8 49 1 26 9 10 2 27 9 46 1 28 10 11 1 29 10 68 1 30 11 12 1 31 11 69 1 32 11 70 1 33 12 13 1 34 12 19 1 35 12 14 1 36 14 15 1 37 14 45 1 38 15 16 1 39 15 71 1 40 15 72 1 41 16 17 1 42 16 73 1 43 16 74 1 44 17 18 1 45 17 25 1 46 17 19 1 47 19 20 1 48 19 44 1 49 20 21 1 50 20 75 1 51 20 76 1 52 21 22 1 53 21 23 1 54 21 43 1 55 23 24 1 56 23 25 1 57 23 29 1 58 25 26 1 59 25 27 1 60 26 77 1 61 26 78 1 62 26 79 1 63 27 28 1 64 27 80 1 65 27 81 1 66 28 82 1 67 29 30 1 68 30 31 1 69 30 39 1 70 30 32 1 71 32 33 1 72 32 34 1 73 32 42 1 74 34 35 1 75 34 36 1 76 34 41 1 77 36 37 1 78 36 38 1 79 36 40 1 80 38 39 1 81 38 83 1 82 38 84 1 83 40 85 1 84 41 86 1 85 42 87 1 86 43 88 1 87 44 89 1 88 44 90 1 89 44 91 1 90 45 92 1 91 45 93 1 92 45 94 1 93 46 47 1 94 46 48 1 95 48 95 1 96 48 96 1 97 49 97 1 98 49 98 1 99 49 99 1 100 50 51 2 101 50 52 1 102 53 54 2 103 53 55 1 104 55 56 1 105 56 100 1 106 56 101 1 107 56 102 1 @MOLECULE ZINC03869232 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0870 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0978 3 H1 -1.0158 -0.3818 0.0993 H 1 <0> 0.0446 4 C3 0.8348 -0.5015 1.1553 C.2 1 <0> 0.5058 5 O1 0.4739 -0.2952 2.3015 O.co2 1 <0> -0.7434 6 O2 1.8695 -1.1103 0.9422 O.co2 1 <0> -0.6777 7 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.7323 8 P1 -0.2366 -1.4001 -2.2639 P.3 1 <0> 2.1478 9 O4 -0.7505 -2.6812 -1.5228 O.2 1 <0> -1.2001 10 O5 -1.4570 -0.6074 -2.8440 O.3 1 <0> -1.2067 11 O6 0.7167 -1.8207 -3.4338 O.3 1 <0> -1.1853 12 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5440 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0348 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0346 15 H4 1.3852 2.9853 0.0049 H 1 <0> 0.3370 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 8 9 2 12 8 10 1 13 8 11 1 14 12 15 1 @MOLECULE ZINC12496917 47 46 0 0 0 SMALL USER_CHARGES (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid @ATOM 1 C1 7.5149 -2.5132 0.4633 C.3 1 <0> -0.1483 2 C2 6.4935 -2.5341 1.6023 C.3 1 <0> -0.0969 3 C3 5.9994 -1.1338 1.8597 C.2 1 <0> -0.1624 4 C4 4.7153 -0.8766 1.8302 C.2 1 <0> -0.1503 5 C5 4.2213 0.5237 2.0876 C.3 1 <0> -0.0635 6 C6 3.3616 0.9730 0.9342 C.2 1 <0> -0.1582 7 C7 2.1418 1.3977 1.1530 C.2 1 <0> -0.1462 8 C8 1.2821 1.8470 -0.0003 C.3 1 <0> -0.0629 9 C9 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1610 10 C10 -1.1558 1.7153 0.0169 C.2 1 <0> -0.1434 11 C11 -2.4506 0.9442 0.0188 C.3 1 <0> -0.0609 12 C12 -3.2936 1.3809 1.1891 C.2 1 <0> -0.1695 13 C13 -4.5164 1.8078 0.9923 C.2 1 <0> -0.1420 14 C14 -5.3595 2.2446 2.1626 C.3 1 <0> -0.0942 15 C15 -5.8646 3.6689 1.9238 C.3 1 <0> -0.1141 16 C16 -6.7206 4.1124 3.1119 C.3 1 <0> -0.0992 17 C17 -7.2257 5.5367 2.8732 C.3 1 <0> -0.1581 18 C18 -8.0688 5.9735 4.0434 C.2 1 <0> 0.4569 19 O1 -8.2473 5.2226 4.9731 O.co2 1 <0> -0.6426 20 H1 7.0450 -2.1221 -0.4390 H 1 <0> 0.0546 21 H2 8.3552 -1.8767 0.7405 H 1 <0> 0.0544 22 H3 7.8723 -3.5260 0.2772 H 1 <0> 0.0549 23 H4 6.9634 -2.9252 2.5046 H 1 <0> 0.0694 24 H5 5.6532 -3.1706 1.3251 H 1 <0> 0.0647 25 H6 6.7041 -0.3425 2.0685 H 1 <0> 0.1076 26 H7 4.0107 -1.6680 1.6214 H 1 <0> 0.1082 27 H8 5.0728 1.1964 2.1897 H 1 <0> 0.0735 28 H9 3.6342 0.5388 3.0058 H 1 <0> 0.0754 29 H10 3.7511 0.9449 -0.0727 H 1 <0> 0.1078 30 H11 1.7523 1.4258 2.1600 H 1 <0> 0.1097 31 H12 1.8076 1.6648 -0.9377 H 1 <0> 0.0728 32 H13 1.0713 2.9120 0.0970 H 1 <0> 0.0757 33 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.1075 34 H15 -1.1705 2.7952 0.0228 H 1 <0> 0.1096 35 H16 -2.9894 1.1364 -0.9090 H 1 <0> 0.0736 36 H17 -2.2385 -0.1218 0.1016 H 1 <0> 0.0711 37 H18 -2.8898 1.3420 2.1899 H 1 <0> 0.1078 38 H19 -4.9203 1.8468 -0.0086 H 1 <0> 0.1060 39 H20 -6.2095 1.5708 2.2696 H 1 <0> 0.0711 40 H21 -4.7593 2.2196 3.0721 H 1 <0> 0.0650 41 H22 -5.0146 4.3428 1.8168 H 1 <0> 0.0571 42 H23 -6.4648 3.6939 1.0143 H 1 <0> 0.0574 43 H24 -7.5706 3.4385 3.2189 H 1 <0> 0.0594 44 H25 -6.1204 4.0874 4.0215 H 1 <0> 0.0590 45 H26 -6.3757 6.2105 2.7662 H 1 <0> 0.0615 46 H27 -7.8259 5.5617 1.9636 H 1 <0> 0.0616 47 O2 -8.6214 7.1967 4.0531 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 2 9 3 25 1 10 4 5 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 2 30 12 37 1 31 13 14 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 16 1 37 15 41 1 38 15 42 1 39 16 17 1 40 16 43 1 41 16 44 1 42 17 18 1 43 17 45 1 44 17 46 1 45 18 19 2 46 18 47 1 @MOLECULE ZINC01699882 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1546 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1259 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1204 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1183 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1223 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.0735 7 O1 -4.1678 -4.6175 0.0171 O.3 1 <0> -0.5770 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0540 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0538 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0538 11 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0610 12 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0610 13 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0628 14 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0628 15 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0635 16 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0635 17 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0691 18 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0691 19 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0450 20 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0449 21 H14 -4.2311 -5.5824 0.0125 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE ZINC62236724 102 107 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2946 1.9824 -0.3791 C.3 1 <0> -0.1372 2 C2 1.1537 0.4490 -0.3462 C.3 1 <0> -0.0086 3 C3 -0.2864 0.0984 -0.6709 C.3 1 <0> -0.0915 4 C4 -0.7446 -1.2946 -0.2372 C.3 1 <0> -0.0935 5 C5 -0.3685 -1.4861 1.2405 C.3 1 <0> -0.1283 6 C6 -0.8310 -2.8052 1.8251 C.3 1 <0> -0.0753 7 C7 -0.4836 -2.9159 3.3144 C.3 1 <0> -0.0922 8 C8 0.8990 -2.3964 3.6512 C.3 1 <0> -0.0026 9 C9 1.7237 -2.2096 2.4125 C.2 1 <0> -0.0539 10 C10 2.8954 -2.7594 2.2293 C.2 1 <0> -0.1987 11 C11 3.5210 -3.7344 3.1847 C.3 1 <0> -0.0698 12 C12 2.3962 -4.3543 4.0172 C.3 1 <0> -0.0652 13 H1 1.7028 -4.8533 3.2991 H 1 <0> 0.0677 14 C13 1.6191 -3.2544 4.7129 C.3 1 <0> -0.0271 15 C14 0.5920 -3.8275 5.6779 C.3 1 <0> -0.1129 16 C15 1.1716 -4.8706 6.6342 C.3 1 <0> -0.1053 17 C16 2.6520 -5.1180 6.3973 C.3 1 <0> -0.0608 18 H2 3.1991 -4.1768 6.6315 H 1 <0> 0.0708 19 C17 2.9199 -5.4545 4.9427 C.3 1 <0> -0.0225 20 C18 4.4173 -5.6463 4.7111 C.3 1 <0> -0.1401 21 C19 5.0205 -6.6689 5.6619 C.3 1 <0> 0.0937 22 H3 6.1232 -6.6263 5.5313 H 1 <0> 0.0300 23 C20 4.7257 -6.3490 7.1166 C.3 1 <0> 0.1185 24 H4 5.2893 -5.4492 7.4053 H 1 <0> 0.0681 25 C21 3.2471 -6.0991 7.3980 C.3 1 <0> -0.0305 26 C22 2.4866 -7.4148 7.4987 C.3 1 <0> -0.1335 27 C23 3.1796 -5.4319 8.7963 C.3 1 <0> 0.0767 28 O1 3.7288 -6.3178 9.7738 O.3 1 <0> -0.5319 29 O2 5.1808 -7.4282 7.9447 O.3 1 <0> -0.2986 30 C24 6.5316 -7.2894 8.3899 C.3 1 <0> 0.2690 31 H5 7.1740 -7.0666 7.5380 H 1 <0> 0.0488 32 C25 6.9891 -8.5943 9.0469 C.3 1 <0> 0.1079 33 H6 6.9695 -9.3987 8.3117 H 1 <0> 0.0664 34 C26 8.4162 -8.4180 9.5749 C.3 1 <0> 0.0764 35 H7 9.0915 -8.2222 8.7420 H 1 <0> 0.0718 36 C27 8.4464 -7.2354 10.5480 C.3 1 <0> 0.0456 37 H8 9.4689 -7.0680 10.8862 H 1 <0> 0.0600 38 C28 7.9325 -5.9830 9.8330 C.3 1 <0> 0.0368 39 O3 6.6133 -6.2249 9.3398 O.3 1 <0> -0.3669 40 O4 7.6121 -7.5209 11.6725 O.3 1 <0> -0.5238 41 O5 8.8255 -9.6076 10.2527 O.3 1 <0> -0.5505 42 O6 6.1143 -8.9160 10.1301 O.3 1 <0> -0.5076 43 O7 4.6260 -7.9975 5.3325 O.3 1 <0> -0.5412 44 C29 2.1833 -6.7368 4.5140 C.3 1 <0> -0.1583 45 C30 2.5332 -2.2599 5.4456 C.3 1 <0> -0.1474 46 C31 1.1603 -1.4450 1.2506 C.3 1 <0> -0.0273 47 H9 1.4794 -2.0334 0.3450 H 1 <0> 0.0464 48 C32 1.6425 -0.0340 1.0249 C.3 1 <0> -0.0707 49 C33 0.7723 -1.0313 4.3469 C.3 1 <0> -0.1571 50 C34 -1.0103 -0.3504 1.9896 C.2 1 <0> 0.5184 51 O8 -1.9102 -0.5737 2.7813 O.co2 1 <0> -0.6915 52 O9 -0.6305 0.7933 1.8050 O.co2 1 <0> -0.6871 53 C35 2.0584 -0.1146 -1.4183 C.2 1 <0> 0.4610 54 O10 2.9494 -0.8739 -1.1192 O.2 1 <0> -0.5099 55 O11 1.8719 0.2286 -2.7025 O.3 1 <0> -0.3544 56 C36 2.7638 -0.3415 -3.6625 C.3 1 <0> 0.0329 57 H10 2.3397 2.2545 -0.2316 H 1 <0> 0.0444 58 H11 0.9541 2.3579 -1.3441 H 1 <0> 0.0540 59 H12 0.6896 2.4200 0.4150 H 1 <0> 0.0913 60 H13 -0.9540 0.8648 -0.2683 H 1 <0> 0.0994 61 H14 -0.4036 0.1592 -1.7706 H 1 <0> 0.0389 62 H15 -1.8278 -1.3818 -0.3409 H 1 <0> 0.0569 63 H16 -0.2563 -2.0624 -0.8341 H 1 <0> 0.0406 64 H17 -1.9167 -2.8904 1.7084 H 1 <0> 0.0531 65 H18 -0.3619 -3.6301 1.2840 H 1 <0> 0.0298 66 H19 -1.2343 -2.3894 3.9048 H 1 <0> 0.0849 67 H20 -0.5385 -3.9833 3.5686 H 1 <0> 0.0417 68 H21 3.4377 -2.4967 1.3353 H 1 <0> 0.0990 69 H22 4.0102 -4.5192 2.5982 H 1 <0> 0.0586 70 H23 4.2583 -3.2443 3.8044 H 1 <0> 0.0670 71 H24 0.1663 -3.0144 6.2799 H 1 <0> 0.0593 72 H25 -0.2308 -4.2978 5.1365 H 1 <0> 0.0695 73 H26 1.0074 -4.5082 7.6557 H 1 <0> 0.0539 74 H27 0.5994 -5.7947 6.5173 H 1 <0> 0.0619 75 H28 4.5819 -5.9761 3.6800 H 1 <0> 0.0723 76 H29 4.9286 -4.6877 4.8493 H 1 <0> 0.0728 77 H30 2.6033 -7.9739 6.5704 H 1 <0> 0.0708 78 H31 2.8828 -8.0008 8.3281 H 1 <0> 0.0714 79 H32 1.4296 -7.2113 7.6699 H 1 <0> 0.0426 80 H33 3.7518 -4.5043 8.7843 H 1 <0> 0.0312 81 H34 2.1409 -5.2148 9.0455 H 1 <0> 0.0405 82 H35 3.7191 -5.9649 10.6741 H 1 <0> 0.3635 83 H36 7.9114 -5.1477 10.5329 H 1 <0> 0.1013 84 H37 8.5934 -5.7430 9.0001 H 1 <0> 0.0538 85 H38 7.5838 -6.8133 12.3310 H 1 <0> 0.3712 86 H39 9.7217 -9.5661 10.6136 H 1 <0> 0.3816 87 H40 6.3454 -9.7329 10.5930 H 1 <0> 0.3724 88 H41 4.8880 -8.2769 4.4446 H 1 <0> 0.3704 89 H42 2.2900 -6.8747 3.4380 H 1 <0> 0.0450 90 H43 2.6120 -7.5933 5.0343 H 1 <0> 0.0853 91 H44 1.1264 -6.6502 4.7661 H 1 <0> 0.0520 92 H45 1.9281 -1.6018 6.0692 H 1 <0> 0.0612 93 H46 3.2377 -2.8073 6.0717 H 1 <0> 0.0457 94 H47 3.0821 -1.6651 4.7155 H 1 <0> 0.0592 95 H48 2.7447 -0.0311 1.0152 H 1 <0> 0.0401 96 H49 1.3257 0.6485 1.8055 H 1 <0> 0.1129 97 H50 0.3285 -1.1660 5.3333 H 1 <0> 0.0454 98 H51 1.7605 -0.5834 4.4511 H 1 <0> 0.0472 99 H52 0.1378 -0.3765 3.7495 H 1 <0> 0.0877 100 H53 3.7869 -0.0487 -3.4267 H 1 <0> 0.0546 101 H54 2.6813 -1.4280 -3.6347 H 1 <0> 0.0551 102 H55 2.5035 0.0174 -4.6583 H 1 <0> 0.0953 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 48 1 6 2 3 1 7 2 53 1 8 3 4 1 9 3 60 1 10 3 61 1 11 4 5 1 12 4 62 1 13 4 63 1 14 5 46 1 15 5 6 1 16 5 50 1 17 6 7 1 18 6 64 1 19 6 65 1 20 7 8 1 21 7 66 1 22 7 67 1 23 8 14 1 24 8 9 1 25 8 49 1 26 9 10 2 27 9 46 1 28 10 11 1 29 10 68 1 30 11 12 1 31 11 69 1 32 11 70 1 33 12 13 1 34 12 19 1 35 12 14 1 36 14 15 1 37 14 45 1 38 15 16 1 39 15 71 1 40 15 72 1 41 16 17 1 42 16 73 1 43 16 74 1 44 17 18 1 45 17 25 1 46 17 19 1 47 19 20 1 48 19 44 1 49 20 21 1 50 20 75 1 51 20 76 1 52 21 22 1 53 21 23 1 54 21 43 1 55 23 24 1 56 23 25 1 57 23 29 1 58 25 26 1 59 25 27 1 60 26 77 1 61 26 78 1 62 26 79 1 63 27 28 1 64 27 80 1 65 27 81 1 66 28 82 1 67 29 30 1 68 30 31 1 69 30 39 1 70 30 32 1 71 32 33 1 72 32 34 1 73 32 42 1 74 34 35 1 75 34 36 1 76 34 41 1 77 36 37 1 78 36 38 1 79 36 40 1 80 38 39 1 81 38 83 1 82 38 84 1 83 40 85 1 84 41 86 1 85 42 87 1 86 43 88 1 87 44 89 1 88 44 90 1 89 44 91 1 90 45 92 1 91 45 93 1 92 45 94 1 93 46 47 1 94 46 48 1 95 48 95 1 96 48 96 1 97 49 97 1 98 49 98 1 99 49 99 1 100 50 51 2 101 50 52 1 102 53 54 2 103 53 55 1 104 55 56 1 105 56 100 1 106 56 101 1 107 56 102 1 @MOLECULE ZINC62236727 102 107 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2068 2.5512 1.2952 C.3 1 <0> -0.1481 2 C2 -0.3984 1.0540 1.0121 C.3 1 <0> -0.0024 3 C3 -0.0394 0.7700 -0.4323 C.3 1 <0> -0.0887 4 C4 1.4417 0.5427 -0.7267 C.3 1 <0> -0.0875 5 C5 1.9777 -0.4945 0.2732 C.3 1 <0> -0.1296 6 C6 3.4258 -0.8824 0.0507 C.3 1 <0> -0.0740 7 C7 3.8878 -1.9526 1.0465 C.3 1 <0> -0.0913 8 C8 3.3798 -1.7236 2.4511 C.3 1 <0> -0.0034 9 C9 2.8470 -0.3330 2.6136 C.2 1 <0> -0.0498 10 C10 3.2517 0.4949 3.5416 C.2 1 <0> -0.2016 11 C11 4.3583 0.1945 4.5092 C.3 1 <0> -0.0695 12 C12 5.2362 -0.9028 3.9104 C.3 1 <0> -0.0636 13 H1 5.6637 -0.4957 2.9649 H 1 <0> 0.0678 14 C13 4.3913 -2.1047 3.5452 C.3 1 <0> -0.0265 15 C14 5.2661 -3.2522 3.0569 C.3 1 <0> -0.1113 16 C15 6.4222 -3.5747 4.0067 C.3 1 <0> -0.1056 17 C16 6.4448 -2.6726 5.2245 C.3 1 <0> -0.0628 18 H2 5.5225 -2.8686 5.8155 H 1 <0> 0.0715 19 C17 6.4283 -1.2112 4.8206 C.3 1 <0> -0.0218 20 C18 6.3686 -0.3243 6.0599 C.3 1 <0> -0.1404 21 C19 7.4607 -0.6563 7.0668 C.3 1 <0> 0.0929 22 H3 7.2333 -0.0861 7.9946 H 1 <0> 0.0299 23 C20 7.4827 -2.1290 7.4349 C.3 1 <0> 0.1176 24 H4 6.5770 -2.3617 8.0122 H 1 <0> 0.0677 25 C21 7.5282 -3.0546 6.2214 C.3 1 <0> -0.0294 26 C22 8.9274 -3.1192 5.6325 C.3 1 <0> -0.1333 27 C23 7.1988 -4.4724 6.7547 C.3 1 <0> 0.0768 28 O1 8.1961 -4.8703 7.6976 O.3 1 <0> -0.5320 29 O2 8.6113 -2.3962 8.2742 O.3 1 <0> -0.2979 30 C24 8.3445 -2.2515 9.6706 C.3 1 <0> 0.2688 31 H5 7.8599 -1.2919 9.8506 H 1 <0> 0.0491 32 C25 9.6601 -2.3134 10.4510 C.3 1 <0> 0.1080 33 H6 10.2994 -1.4821 10.1537 H 1 <0> 0.0665 34 C26 9.3605 -2.2182 11.9501 C.3 1 <0> 0.0764 35 H7 8.9004 -1.2547 12.1695 H 1 <0> 0.0719 36 C27 8.3997 -3.3455 12.3402 C.3 1 <0> 0.0455 37 H8 8.1375 -3.2523 13.3941 H 1 <0> 0.0602 38 C28 7.1327 -3.2438 11.4869 C.3 1 <0> 0.0369 39 O3 7.4850 -3.3080 10.1035 O.3 1 <0> -0.3681 40 O4 9.0287 -4.6086 12.1145 O.3 1 <0> -0.5240 41 O5 10.5765 -2.3468 12.6897 O.3 1 <0> -0.5505 42 O6 10.3227 -3.5486 10.1727 O.3 1 <0> -0.5074 43 O7 8.7389 -0.2098 6.6237 O.3 1 <0> -0.5416 44 C29 7.6757 -0.8357 4.0025 C.3 1 <0> -0.1574 45 C30 3.5009 -2.5708 4.7104 C.3 1 <0> -0.1494 46 C31 1.8444 0.1978 1.6321 C.3 1 <0> -0.0275 47 H9 2.1583 1.2671 1.4536 H 1 <0> 0.0438 48 C32 0.3950 0.2490 2.0507 C.3 1 <0> -0.0749 49 C33 2.2194 -2.7053 2.7327 C.3 1 <0> -0.1619 50 C34 1.1027 -1.7071 0.1169 C.2 1 <0> 0.5143 51 O8 1.5670 -2.7397 -0.3357 O.co2 1 <0> -0.6936 52 O9 -0.0712 -1.6580 0.4427 O.co2 1 <0> -0.6813 53 C35 -1.8696 0.7366 1.2139 C.2 1 <0> 0.4728 54 O10 -2.2042 -0.0754 2.0437 O.2 1 <0> -0.4935 55 O11 -2.7984 1.3581 0.4703 O.3 1 <0> -0.3617 56 C36 -4.1631 1.0109 0.7135 C.3 1 <0> 0.0346 57 H10 0.8519 2.8014 1.2264 H 1 <0> 0.0667 58 H11 -0.7661 3.1339 0.5633 H 1 <0> 0.0620 59 H12 -0.5701 2.7810 2.2969 H 1 <0> 0.0515 60 H13 -0.6401 -0.0683 -0.8017 H 1 <0> 0.0844 61 H14 -0.3680 1.6412 -1.0334 H 1 <0> 0.0397 62 H15 1.5645 0.1475 -1.7413 H 1 <0> 0.0561 63 H16 2.0011 1.4698 -0.6238 H 1 <0> 0.0486 64 H17 3.5390 -1.2738 -0.9674 H 1 <0> 0.0542 65 H18 4.0627 0.0011 0.1498 H 1 <0> 0.0312 66 H19 3.5777 -2.9371 0.6900 H 1 <0> 0.0834 67 H20 4.9872 -1.9310 1.0475 H 1 <0> 0.0420 68 H21 2.7691 1.4572 3.5967 H 1 <0> 0.0936 69 H22 4.9540 1.1037 4.6431 H 1 <0> 0.0596 70 H23 3.9413 -0.0985 5.4688 H 1 <0> 0.0674 71 H24 4.6567 -4.1544 2.9382 H 1 <0> 0.0615 72 H25 5.7015 -3.0052 2.0835 H 1 <0> 0.0680 73 H26 6.3129 -4.6264 4.3116 H 1 <0> 0.0541 74 H27 7.3588 -3.4972 3.4460 H 1 <0> 0.0613 75 H28 6.4697 0.7197 5.7585 H 1 <0> 0.0722 76 H29 5.3923 -0.4469 6.5461 H 1 <0> 0.0731 77 H30 9.2539 -2.1154 5.3606 H 1 <0> 0.0715 78 H31 9.6130 -3.5369 6.3699 H 1 <0> 0.0711 79 H32 8.9192 -3.7516 4.7448 H 1 <0> 0.0424 80 H33 6.2233 -4.4601 7.2410 H 1 <0> 0.0315 81 H34 7.1818 -5.1781 5.9241 H 1 <0> 0.0403 82 H35 8.0535 -5.7498 8.0733 H 1 <0> 0.3638 83 H36 6.4633 -4.0689 11.7302 H 1 <0> 0.1016 84 H37 6.6322 -2.2972 11.6908 H 1 <0> 0.0542 85 H38 8.4760 -5.3692 12.3405 H 1 <0> 0.3714 86 H39 10.4610 -2.2957 13.6484 H 1 <0> 0.3817 87 H40 11.1653 -3.6557 10.6348 H 1 <0> 0.3725 88 H41 8.7935 0.7447 6.4785 H 1 <0> 0.3702 89 H42 7.5647 0.1770 3.6150 H 1 <0> 0.0455 90 H43 8.5576 -0.8859 4.6410 H 1 <0> 0.0840 91 H44 7.7885 -1.5323 3.1717 H 1 <0> 0.0522 92 H45 3.0951 -3.5572 4.4855 H 1 <0> 0.0615 93 H46 4.0942 -2.6216 5.6233 H 1 <0> 0.0450 94 H47 2.6826 -1.8640 4.8477 H 1 <0> 0.0611 95 H48 0.3263 0.7732 3.0176 H 1 <0> 0.0325 96 H49 -0.0380 -0.7383 2.1837 H 1 <0> 0.1193 97 H50 2.6130 -3.7183 2.8174 H 1 <0> 0.0459 98 H51 1.7267 -2.4278 3.6645 H 1 <0> 0.0493 99 H52 1.5004 -2.6621 1.9146 H 1 <0> 0.0892 100 H53 -4.3053 -0.0541 0.5297 H 1 <0> 0.0576 101 H54 -4.4168 1.2380 1.7490 H 1 <0> 0.0521 102 H55 -4.8080 1.5839 0.0473 H 1 <0> 0.0925 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 48 1 6 2 3 1 7 2 53 1 8 3 4 1 9 3 60 1 10 3 61 1 11 4 5 1 12 4 62 1 13 4 63 1 14 5 46 1 15 5 6 1 16 5 50 1 17 6 7 1 18 6 64 1 19 6 65 1 20 7 8 1 21 7 66 1 22 7 67 1 23 8 14 1 24 8 9 1 25 8 49 1 26 9 10 2 27 9 46 1 28 10 11 1 29 10 68 1 30 11 12 1 31 11 69 1 32 11 70 1 33 12 13 1 34 12 19 1 35 12 14 1 36 14 15 1 37 14 45 1 38 15 16 1 39 15 71 1 40 15 72 1 41 16 17 1 42 16 73 1 43 16 74 1 44 17 18 1 45 17 25 1 46 17 19 1 47 19 20 1 48 19 44 1 49 20 21 1 50 20 75 1 51 20 76 1 52 21 22 1 53 21 23 1 54 21 43 1 55 23 24 1 56 23 25 1 57 23 29 1 58 25 26 1 59 25 27 1 60 26 77 1 61 26 78 1 62 26 79 1 63 27 28 1 64 27 80 1 65 27 81 1 66 28 82 1 67 29 30 1 68 30 31 1 69 30 39 1 70 30 32 1 71 32 33 1 72 32 34 1 73 32 42 1 74 34 35 1 75 34 36 1 76 34 41 1 77 36 37 1 78 36 38 1 79 36 40 1 80 38 39 1 81 38 83 1 82 38 84 1 83 40 85 1 84 41 86 1 85 42 87 1 86 43 88 1 87 44 89 1 88 44 90 1 89 44 91 1 90 45 92 1 91 45 93 1 92 45 94 1 93 46 47 1 94 46 48 1 95 48 95 1 96 48 96 1 97 49 97 1 98 49 98 1 99 49 99 1 100 50 51 2 101 50 52 1 102 53 54 2 103 53 55 1 104 55 56 1 105 56 100 1 106 56 101 1 107 56 102 1 @MOLECULE ZINC14953043 52 51 0 0 0 SMALL USER_CHARGES (5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid @ATOM 1 C1 2.2811 -7.3851 -3.2997 C.3 1 <0> -0.1539 2 C2 1.2393 -6.9318 -2.2749 C.3 1 <0> -0.1257 3 C3 1.1617 -5.4038 -2.2684 C.3 1 <0> -0.1219 4 C4 0.1199 -4.9504 -1.2436 C.3 1 <0> -0.1138 5 C5 0.0423 -3.4224 -1.2371 C.3 1 <0> -0.1022 6 C6 -0.9838 -2.9759 -0.2277 C.2 1 <0> -0.1588 7 C7 -0.6581 -2.1067 0.6967 C.2 1 <0> -0.1449 8 C8 0.6912 -1.4367 0.6592 C.3 1 <0> -0.1366 9 C9 0.5124 0.0577 0.7362 C.2 1 <0> 0.3823 10 O1 -0.6031 0.5329 0.8090 O.2 1 <0> -0.4622 11 C10 1.6379 0.9032 0.7179 C.2 1 <0> -0.2669 12 C11 1.4768 2.2493 0.7873 C.2 1 <0> -0.0034 13 C12 2.6449 3.1268 0.7683 C.2 1 <0> -0.1802 14 C13 2.4839 4.4527 0.7466 C.2 1 <0> -0.0755 15 C14 1.1069 5.0471 0.8940 C.3 1 <0> -0.0951 16 C15 1.1069 6.0394 2.0282 C.2 1 <0> -0.1768 17 C16 0.6664 7.2575 1.8327 C.2 1 <0> -0.1297 18 C17 0.0016 7.6183 0.5293 C.3 1 <0> -0.1067 19 C18 -1.3605 8.2559 0.8109 C.3 1 <0> -0.0925 20 C19 -2.0355 8.6222 -0.5124 C.3 1 <0> -0.1584 21 C20 -3.3770 9.2502 -0.2351 C.2 1 <0> 0.4573 22 O2 -3.7545 9.3905 0.9041 O.co2 1 <0> -0.6419 23 H1 2.3364 -8.4737 -3.3043 H 1 <0> 0.0525 24 H2 1.9942 -7.0317 -4.2901 H 1 <0> 0.0534 25 H3 3.2547 -6.9729 -3.0347 H 1 <0> 0.0532 26 H4 1.5262 -7.2852 -1.2845 H 1 <0> 0.0603 27 H5 0.2657 -7.3440 -2.5398 H 1 <0> 0.0604 28 H6 0.8748 -5.0503 -3.2588 H 1 <0> 0.0617 29 H7 2.1353 -4.9916 -2.0034 H 1 <0> 0.0612 30 H8 0.4068 -5.3039 -0.2532 H 1 <0> 0.0621 31 H9 -0.8537 -5.3626 -1.5085 H 1 <0> 0.0621 32 H10 -0.2446 -3.0690 -2.2275 H 1 <0> 0.0699 33 H11 1.0159 -3.0102 -0.9721 H 1 <0> 0.0725 34 H12 -1.9876 -3.3724 -0.2665 H 1 <0> 0.1119 35 H13 -1.3566 -1.8703 1.4858 H 1 <0> 0.1143 36 H14 1.1572 -1.6732 -0.1934 H 1 <0> 0.0966 37 H15 1.2886 -1.7752 1.5057 H 1 <0> 0.1019 38 H16 2.6295 0.4809 0.6487 H 1 <0> 0.1282 39 H17 0.4852 2.6716 0.8565 H 1 <0> 0.1358 40 H18 3.6384 2.7034 0.7718 H 1 <0> 0.1227 41 H19 3.3406 5.0988 0.6234 H 1 <0> 0.1224 42 H20 0.8284 5.5523 -0.0308 H 1 <0> 0.0976 43 H21 0.3896 4.2540 1.1050 H 1 <0> 0.0825 44 H22 1.4700 5.7463 3.0021 H 1 <0> 0.1078 45 H23 0.7798 8.0033 2.6056 H 1 <0> 0.1106 46 H24 0.6281 8.3251 -0.0148 H 1 <0> 0.0678 47 H25 -0.1356 6.7182 -0.0700 H 1 <0> 0.0710 48 H26 -1.9870 7.5491 1.3549 H 1 <0> 0.0610 49 H27 -1.2233 9.1560 1.4101 H 1 <0> 0.0608 50 H28 -1.4089 9.3290 -1.0565 H 1 <0> 0.0623 51 H29 -2.1726 7.7221 -1.1117 H 1 <0> 0.0621 52 O3 -4.1525 9.6538 -1.2536 O.co2 1 <0> -0.7788 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 2 25 9 11 1 26 11 12 2 27 11 38 1 28 12 13 1 29 12 39 1 30 13 14 2 31 13 40 1 32 14 15 1 33 14 41 1 34 15 16 1 35 15 42 1 36 15 43 1 37 16 17 2 38 16 44 1 39 17 18 1 40 17 45 1 41 18 19 1 42 18 46 1 43 18 47 1 44 19 20 1 45 19 48 1 46 19 49 1 47 20 21 1 48 20 50 1 49 20 51 1 50 21 22 2 51 21 52 1 @MOLECULE ZINC12496925 58 58 0 0 0 SMALL USER_CHARGES (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid @ATOM 1 C1 0.0974 1.9864 -5.0759 C.3 1 <0> -0.1524 2 C2 -0.5990 2.4265 -3.7866 C.3 1 <0> -0.1277 3 C3 0.0032 1.6729 -2.5990 C.3 1 <0> -0.1188 4 C4 -0.6932 2.1130 -1.3097 C.3 1 <0> -0.1166 5 C5 -0.0911 1.3595 -0.1220 C.3 1 <0> -0.1630 6 C6 -0.7769 1.7930 1.1479 C.2 1 <0> 0.3446 7 O1 -1.6566 2.6194 1.1072 O.2 1 <0> -0.4411 8 C7 -0.3651 1.1952 2.4685 C.3 1 <0> -0.1609 9 C8 -1.2114 1.8024 3.5892 C.3 1 <0> -0.1123 10 C9 -0.7933 1.1955 4.9300 C.3 1 <0> -0.0781 11 H1 -0.8343 0.1076 4.8762 H 1 <0> 0.0871 12 C10 0.6335 1.6541 5.2957 C.3 1 <0> 0.1042 13 H2 0.8715 2.5941 4.7977 H 1 <0> 0.0665 14 C11 0.5875 1.8507 6.8314 C.3 1 <0> -0.1929 15 C12 -0.8218 2.4524 7.0568 C.3 1 <0> 0.1091 16 H3 -0.8189 3.5213 6.8433 H 1 <0> 0.0666 17 C13 -1.7186 1.7031 6.0498 C.3 1 <0> -0.0712 18 H4 -2.2080 0.8614 6.5399 H 1 <0> 0.0861 19 C14 -2.7678 2.6548 5.4716 C.3 1 <0> -0.0971 20 C15 -3.7405 3.0474 6.5536 C.2 1 <0> -0.1639 21 C16 -3.9891 4.3130 6.7831 C.2 1 <0> -0.1441 22 C17 -3.4476 5.3680 5.8532 C.3 1 <0> -0.1021 23 C18 -4.5943 6.2565 5.3669 C.3 1 <0> -0.0911 24 C19 -4.0444 7.3276 4.4228 C.3 1 <0> -0.1577 25 C20 -5.1739 8.2028 3.9439 C.2 1 <0> 0.4578 26 O2 -6.3028 7.9915 4.3191 O.co2 1 <0> -0.6422 27 O3 -1.2611 2.2096 8.3948 O.3 1 <0> -0.5566 28 O4 1.5867 0.6476 4.9487 O.3 1 <0> -0.5617 29 H5 -0.0426 0.9146 -5.2169 H 1 <0> 0.0521 30 H6 -0.3316 2.5232 -5.9220 H 1 <0> 0.0532 31 H7 1.1625 2.2077 -5.0074 H 1 <0> 0.0525 32 H8 -1.6640 2.2051 -3.8552 H 1 <0> 0.0623 33 H9 -0.4589 3.4982 -3.6457 H 1 <0> 0.0632 34 H10 1.0683 1.8943 -2.5305 H 1 <0> 0.0611 35 H11 -0.1369 0.6012 -2.7399 H 1 <0> 0.0604 36 H12 -1.7583 1.8917 -1.3782 H 1 <0> 0.0684 37 H13 -0.5531 3.1848 -1.1687 H 1 <0> 0.0697 38 H14 -0.2196 0.3763 -0.2513 H 1 <0> 0.0863 39 H15 0.9740 1.5808 -0.0535 H 1 <0> 0.0949 40 H16 -0.5047 0.2053 2.4443 H 1 <0> 0.0870 41 H17 0.6879 1.4093 2.6517 H 1 <0> 0.0989 42 H18 -1.0592 2.8814 3.6156 H 1 <0> 0.0744 43 H19 -2.2644 1.5883 3.4061 H 1 <0> 0.0807 44 H20 1.3611 2.5470 7.1550 H 1 <0> 0.0682 45 H21 0.6875 0.8967 7.3489 H 1 <0> 0.0846 46 H22 -2.2753 3.5468 5.0846 H 1 <0> 0.0822 47 H23 -3.3044 2.1567 4.6640 H 1 <0> 0.0771 48 H24 -4.2325 2.2855 7.1399 H 1 <0> 0.1032 49 H25 -4.5823 4.6003 7.6387 H 1 <0> 0.1047 50 H26 -2.7150 5.9774 6.3824 H 1 <0> 0.0613 51 H27 -2.9715 4.8886 4.9978 H 1 <0> 0.0701 52 H28 -5.3269 5.6471 4.8377 H 1 <0> 0.0602 53 H29 -5.0704 6.7359 6.2223 H 1 <0> 0.0589 54 H30 -3.3119 7.9370 4.9520 H 1 <0> 0.0606 55 H31 -3.5684 6.8482 3.5675 H 1 <0> 0.0621 56 H32 -0.7323 2.6569 9.0696 H 1 <0> 0.3746 57 H33 2.5011 0.8834 5.1568 H 1 <0> 0.3764 58 O5 -4.9258 9.2170 3.1004 O.co2 1 <0> -0.7797 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 40 1 21 8 41 1 22 9 10 1 23 9 42 1 24 9 43 1 25 10 11 1 26 10 17 1 27 10 12 1 28 12 13 1 29 12 14 1 30 12 28 1 31 14 15 1 32 14 44 1 33 14 45 1 34 15 16 1 35 15 17 1 36 15 27 1 37 17 18 1 38 17 19 1 39 19 20 1 40 19 46 1 41 19 47 1 42 20 21 2 43 20 48 1 44 21 22 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC02018106 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1655 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0947 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0773 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1879 5 C5 -2.8221 -2.5844 -0.1087 C.2 1 <0> 0.4909 6 O1 -3.7567 -1.8043 -0.1764 O.co2 1 <0> -0.6472 7 O2 -3.0280 -3.7859 -0.1326 O.co2 1 <0> -0.7538 8 C6 -2.1622 -0.0344 -1.2080 C.2 1 <0> 0.5508 9 O3 -1.7523 -0.3173 -2.3209 O.co2 1 <0> -0.7296 10 O4 -3.1618 0.6523 -1.0829 O.co2 1 <0> -0.6823 11 O5 -2.1022 -0.0728 1.1886 O.3 1 <0> -0.5230 12 C7 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4953 13 O6 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.7118 14 O7 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7302 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0599 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0524 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0579 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0316 19 H5 -0.8263 -2.4142 -0.8449 H 1 <0> 0.0569 20 H6 -0.9645 -2.4259 0.9297 H 1 <0> 0.0326 21 H7 -1.6869 -0.3571 2.0143 H 1 <0> 0.3205 @BOND 1 1 2 1 2 1 12 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 8 1 10 3 11 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 2 15 5 7 1 16 8 9 2 17 8 10 1 18 11 21 1 19 12 13 2 20 12 14 1 @MOLECULE ZINC00152561 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0244 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3068 3 C2 0.6062 -0.6075 -1.0565 C.ar 1 <0> 0.1495 4 C3 1.1703 0.1589 -2.0578 C.ar 1 <0> -0.2298 5 C4 1.7921 -0.4634 -3.1472 C.ar 1 <0> 0.0428 6 C5 1.8395 -1.8611 -3.2170 C.ar 1 <0> -0.2345 7 C6 1.2732 -2.6207 -2.2118 C.ar 1 <0> 0.1519 8 C7 0.6604 -1.9978 -1.1267 C.ar 1 <0> 0.0106 9 O2 0.1097 -2.7483 -0.1368 O.3 1 <0> -0.3122 10 C8 -1.2621 -3.1183 -0.2899 C.3 1 <0> 0.0347 11 O3 1.3187 -3.9782 -2.2787 O.3 1 <0> -0.3066 12 C9 1.9675 -4.5503 -3.4162 C.3 1 <0> 0.0230 13 C10 2.3925 0.3478 -4.2140 C.2 1 <0> -0.1261 14 C11 2.9931 -0.2555 -5.2662 C.2 1 <0> -0.1461 15 C12 3.5711 0.5252 -6.2930 C.2 1 <0> 0.4982 16 O4 3.5283 1.7482 -6.2305 O.co2 1 <0> -0.6914 17 O5 4.1148 -0.0209 -7.2456 O.co2 1 <0> -0.6957 18 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0585 19 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0573 20 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0990 21 H4 1.1314 1.2367 -2.0006 H 1 <0> 0.1372 22 H5 2.3179 -2.3446 -4.0559 H 1 <0> 0.1398 23 H6 -1.3810 -3.7035 -1.2018 H 1 <0> 0.0420 24 H7 -1.5756 -3.7138 0.5674 H 1 <0> 0.0873 25 H8 -1.8759 -2.2197 -0.3522 H 1 <0> 0.0416 26 H9 1.9333 -5.6374 -3.3453 H 1 <0> 0.1004 27 H10 1.4580 -4.2292 -4.3247 H 1 <0> 0.0582 28 H11 3.0060 -4.2206 -3.4461 H 1 <0> 0.0595 29 H12 2.3549 1.4257 -4.1589 H 1 <0> 0.1328 30 H13 3.0308 -1.3335 -5.3213 H 1 <0> 0.1005 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 22 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 23 1 19 10 24 1 20 10 25 1 21 11 12 1 22 12 26 1 23 12 27 1 24 12 28 1 25 13 14 2 26 13 29 1 27 14 15 1 28 14 30 1 29 15 16 2 30 15 17 1 @MOLECULE ZINC06072466 49 48 0 0 0 SMALL USER_CHARGES palmitic acid @ATOM 1 H1 6.8090 11.4123 -0.8917 H 1 <0> 0.0599 2 C1 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1203 3 C2 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1206 4 C3 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1205 5 C4 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1212 6 C5 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1212 7 C6 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1262 8 C7 11.8783 16.9722 -0.0202 C.3 1 <0> -0.1538 9 C8 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1206 10 H2 7.7653 9.1080 0.8669 H 1 <0> 0.0601 11 C9 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1200 12 C10 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 13 C11 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1193 14 C12 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 15 C13 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 16 C14 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 17 C15 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 18 C16 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 19 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 20 H3 6.8260 11.4027 0.8882 H 1 <0> 0.0599 21 H4 9.2858 11.0905 0.8630 H 1 <0> 0.0602 22 H5 9.2688 11.1001 -0.9169 H 1 <0> 0.0602 23 H6 8.3295 13.3948 -0.8956 H 1 <0> 0.0602 24 H7 8.3465 13.3853 0.8843 H 1 <0> 0.0601 25 H8 10.8063 13.0731 0.8591 H 1 <0> 0.0604 26 H9 10.7893 13.0826 -0.9207 H 1 <0> 0.0604 27 H10 9.8500 15.3774 -0.8994 H 1 <0> 0.0604 28 H11 9.8670 15.3678 0.8804 H 1 <0> 0.0604 29 H12 12.3268 15.0556 0.8553 H 1 <0> 0.0602 30 H13 12.3098 15.0652 -0.9246 H 1 <0> 0.0602 31 H14 11.3704 17.3600 -0.9033 H 1 <0> 0.0531 32 H15 11.3874 17.3504 0.8765 H 1 <0> 0.0531 33 H16 12.9192 17.2955 -0.0284 H 1 <0> 0.0526 34 H17 7.7483 9.1175 -0.9130 H 1 <0> 0.0601 35 H18 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 36 H19 5.3056 9.4201 0.8920 H 1 <0> 0.0595 37 H20 6.2449 7.1254 0.8707 H 1 <0> 0.0599 38 H21 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 39 H22 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 40 H23 3.7851 7.4376 0.8959 H 1 <0> 0.0587 41 H24 4.7244 5.1428 0.8746 H 1 <0> 0.0595 42 H25 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 43 H26 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 44 H27 2.2646 5.4550 0.8998 H 1 <0> 0.0553 45 H28 3.2039 3.1603 0.8785 H 1 <0> 0.0583 46 H29 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 47 H30 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 48 H31 0.7441 3.4725 0.9036 H 1 <0> 0.0612 49 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 20 1 5 3 4 1 6 3 21 1 7 3 22 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 6 1 12 5 25 1 13 5 26 1 14 6 7 1 15 6 27 1 16 6 28 1 17 7 8 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 10 1 24 9 11 1 25 9 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC00967522 18 19 0 0 0 SMALL USER_CHARGES naphthalene @ATOM 1 C1 1.2065 -0.7053 -0.0133 C.ar 1 <0> -0.1168 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1168 3 C3 -0.0164 1.3567 0.0095 C.ar 1 <0> -0.1071 4 C4 1.1954 2.0686 0.0018 C.ar 1 <0> -0.0541 5 C5 1.2163 3.4738 0.0099 C.ar 1 <0> -0.1071 6 C6 2.4089 4.1295 0.0026 C.ar 1 <0> -0.1168 7 C7 3.6133 3.4283 -0.0121 C.ar 1 <0> -0.1168 8 C8 3.6317 2.0675 -0.0200 C.ar 1 <0> -0.1071 9 C9 2.4200 1.3556 -0.0133 C.ar 1 <0> -0.0541 10 C10 2.3990 -0.0497 -0.0206 C.ar 1 <0> -0.1071 11 H1 1.1932 -1.7852 -0.0190 H 1 <0> 0.1237 12 H2 -0.9305 -0.5487 0.0076 H 1 <0> 0.1237 13 H3 -0.9573 1.8868 0.0168 H 1 <0> 0.1272 14 H4 0.2909 4.0305 0.0213 H 1 <0> 0.1272 15 H5 2.4222 5.2094 0.0085 H 1 <0> 0.1237 16 H6 4.5458 3.9729 -0.0177 H 1 <0> 0.1237 17 H7 4.5726 1.5374 -0.0310 H 1 <0> 0.1272 18 H8 3.3244 -0.6063 -0.0325 H 1 <0> 0.1272 @BOND 1 1 10 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 7 16 1 16 8 9 ar 17 8 17 1 18 9 10 ar 19 10 18 1 @MOLECULE ZINC00895235 18 18 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydropyridine-2-carboxylic acid @ATOM 1 C1 1.1079 3.2538 0.4131 C.3 1 <0> -0.1388 2 C2 1.3060 1.7928 -0.0008 C.3 1 <0> -0.1282 3 C3 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2940 4 C4 -1.3442 3.0895 0.0436 C.3 1 <0> 0.0288 5 H1 -1.6120 3.3987 1.0540 H 1 <0> 0.1330 6 C5 -0.0719 3.8212 -0.3878 C.3 1 <0> -0.1200 7 C6 -2.4656 3.4442 -0.8985 C.2 1 <0> 0.4536 8 O1 -2.7740 2.6827 -1.7845 O.co2 1 <0> -0.6168 9 H2 0.8886 3.3076 1.4795 H 1 <0> 0.0822 10 H3 2.0103 3.8242 0.1932 H 1 <0> 0.1003 11 H4 1.9866 1.3075 0.6987 H 1 <0> 0.1343 12 H5 1.7312 1.7565 -1.0038 H 1 <0> 0.1382 13 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1762 14 H7 -0.1746 4.8872 -0.1846 H 1 <0> 0.1161 15 H8 0.0984 3.6647 -1.4530 H 1 <0> 0.0855 16 N1 -1.2197 1.5837 0.0152 N.pl3 1 <0> -0.4929 17 H9 -2.0509 0.9810 0.0021 H 1 <0> 0.4649 18 O2 -3.1219 4.6061 -0.7535 O.co2 1 <0> -0.7105 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 3 16 2 10 4 5 1 11 4 6 1 12 4 7 1 13 4 16 1 14 6 14 1 15 6 15 1 16 7 8 2 17 7 18 1 18 16 17 1 @MOLECULE ZINC01648961 15 14 0 0 0 SMALL USER_CHARGES 2-methylbutanenitrile @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1547 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1183 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0034 4 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1144 5 C4 -2.1214 0.9498 1.3412 C.3 1 <0> -0.1494 6 C5 0.0480 1.1938 2.4562 C.1 1 <0> 0.2060 7 N1 0.6475 0.8963 3.3742 N.1 1 <0> -0.4351 8 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0594 9 H3 -0.2425 1.2411 -2.1283 H 1 <0> 0.0611 10 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0622 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0720 12 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0708 13 H7 -2.6316 1.3013 2.2380 H 1 <0> 0.0641 14 H8 -2.6966 1.2352 0.4604 H 1 <0> 0.0799 15 H9 -2.0280 -0.1356 1.3781 H 1 <0> 0.0640 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 13 1 12 5 14 1 13 5 15 1 14 6 7 3 @MOLECULE ZINC00897142 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1161 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0956 3 C3 0.0057 -0.6876 -1.1998 C.ar 1 <0> -0.1052 4 C4 0.0240 -2.0689 -1.2101 C.ar 1 <0> -0.1419 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.0966 6 C6 0.0359 -2.0820 1.1914 C.ar 1 <0> -0.1418 7 C7 0.0229 -0.7006 1.1962 C.ar 1 <0> -0.1052 8 O1 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.5003 9 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0717 10 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0677 11 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0676 12 H4 -0.0061 -0.1412 -2.1314 H 1 <0> 0.1271 13 H5 0.0261 -2.6024 -2.1492 H 1 <0> 0.1288 14 H6 0.0477 -2.6256 2.1245 H 1 <0> 0.1288 15 H7 0.0248 -0.1643 2.1337 H 1 <0> 0.1271 16 H8 0.9450 -4.5109 -0.0273 H 1 <0> 0.3907 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 14 1 15 7 15 1 16 8 16 1 @MOLECULE ZINC00967532 12 12 0 0 0 SMALL USER_CHARGES benzene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1220 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1220 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1220 4 C4 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1220 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1220 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1220 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1220 8 H2 -2.1469 1.1980 0.0188 H 1 <0> 0.1220 9 H3 -2.1802 3.6600 0.0411 H 1 <0> 0.1220 10 H4 -0.0647 4.9201 0.0276 H 1 <0> 0.1220 11 H5 2.0841 3.7181 0.0014 H 1 <0> 0.1220 12 H6 2.1175 1.2560 -0.0115 H 1 <0> 0.1220 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 11 1 12 6 12 1 @MOLECULE ZINC05663064 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -3.1876 -2.9558 3.0981 C.3 1 <0> -0.1572 2 C2 -1.9817 -3.3528 2.2443 C.3 1 <0> -0.1317 3 C3 -0.9052 -2.2706 2.3477 C.3 1 <0> -0.1068 4 H1 -1.3325 -1.3057 2.0745 H 1 <0> 0.1210 5 C4 -0.3812 -2.2080 3.7838 C.3 1 <0> -0.1707 6 C5 0.2472 -2.6052 1.3985 C.3 1 <0> 0.0180 7 H2 -0.1261 -2.6497 0.3754 H 1 <0> 0.1560 8 C6 1.3076 -1.5392 1.5003 C.2 1 <0> 0.5177 9 O1 2.2998 -1.7329 2.1703 O.2 1 <0> -0.5141 10 N1 1.1532 -0.3705 0.8470 N.am 1 <0> -0.5689 11 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0851 12 C8 -0.0189 1.5449 0.0105 C.3 1 <0> -0.1344 13 C9 1.4966 1.8770 -0.0022 C.3 1 <0> -0.1076 14 C10 2.1046 0.7503 0.8595 C.3 1 <0> 0.0892 15 H3 2.2518 1.1002 1.8812 H 1 <0> 0.0846 16 C11 3.4218 0.3111 0.2736 C.2 1 <0> 0.4638 17 O2 3.5605 -0.8235 -0.1178 O.co2 1 <0> -0.6302 18 H4 -3.5898 -2.0080 2.7406 H 1 <0> 0.0639 19 H5 -3.9546 -3.7269 3.0245 H 1 <0> 0.0651 20 H6 -2.8776 -2.8499 4.1377 H 1 <0> 0.0637 21 H7 -2.2917 -3.4587 1.2047 H 1 <0> 0.0793 22 H8 -1.5795 -4.3007 2.6018 H 1 <0> 0.0621 23 H9 0.3857 -1.4370 3.8575 H 1 <0> 0.0779 24 H10 -1.2022 -1.9696 4.4600 H 1 <0> 0.0863 25 H11 0.0461 -3.1728 4.0570 H 1 <0> 0.0548 26 H12 -0.9211 -0.3983 0.4268 H 1 <0> 0.0741 27 H13 0.1428 -0.3760 -1.0129 H 1 <0> 0.0780 28 H14 -0.5116 1.9338 -0.8806 H 1 <0> 0.0886 29 H15 -0.4945 1.9242 0.9150 H 1 <0> 0.0777 30 H16 1.8908 1.8413 -1.0178 H 1 <0> 0.0809 31 H17 1.6817 2.8512 0.4504 H 1 <0> 0.0881 32 H18 1.1764 -3.8899 2.7117 H 1 <0> 0.4392 33 H19 0.1496 -4.6468 1.6447 H 1 <0> 0.4348 34 O3 4.4409 1.1804 0.1867 O.co2 1 <0> -0.7486 35 N2 0.8418 -3.9069 1.7497 N.4 1 <0> -0.6283 36 H20 1.6328 -4.0967 1.1232 H 1 <0> 0.4486 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 23 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 8 1 16 6 35 1 17 8 9 2 18 8 10 am 19 10 14 1 20 10 11 1 21 11 12 1 22 11 26 1 23 11 27 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 30 1 29 13 31 1 30 14 15 1 31 14 16 1 32 16 17 2 33 16 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC06500184 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1340 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0575 3 C3 -1.4158 -0.5376 0.0743 C.3 1 <0> -0.1031 4 C4 -2.0776 0.1004 1.3058 C.3 1 <0> -0.1217 5 C5 -1.2987 -0.1970 2.5836 C.3 1 <0> -0.0658 6 H1 -1.3515 -1.2658 2.7907 H 1 <0> 0.0710 7 C6 0.1752 0.2165 2.4630 C.3 1 <0> -0.0778 8 H2 0.2494 1.2951 2.3243 H 1 <0> 0.0900 9 C7 0.7514 -0.5272 1.2569 C.3 1 <0> -0.0832 10 H3 0.6125 -1.6031 1.3628 H 1 <0> 0.0775 11 C8 2.2067 -0.1924 0.9110 C.3 1 <0> -0.1133 12 C9 2.3039 -0.5736 -0.5914 C.3 1 <0> -0.1573 13 C10 0.8625 -0.5030 -1.1542 C.3 1 <0> 0.1103 14 H4 0.5320 -1.4921 -1.4715 H 1 <0> 0.0566 15 O1 0.8024 0.4146 -2.2480 O.3 1 <0> -0.5599 16 C11 0.9157 -0.1993 3.7375 C.3 1 <0> -0.1136 17 C12 0.3625 0.5959 4.9221 C.3 1 <0> -0.0979 18 C13 -1.1396 0.3896 4.9907 C.2 1 <0> -0.0157 19 C14 -1.6676 0.0666 6.1711 C.2 1 <0> -0.2431 20 C15 -3.1159 -0.1282 6.2982 C.2 1 <0> 0.3881 21 O2 -3.5965 -0.7740 7.2060 O.2 1 <0> -0.4582 22 C16 -3.9807 0.5207 5.2350 C.3 1 <0> -0.1685 23 C17 -3.3979 0.1372 3.8755 C.3 1 <0> -0.1050 24 C18 -1.9353 0.5692 3.7501 C.3 1 <0> -0.0312 25 C19 -1.9191 2.0586 3.4006 C.3 1 <0> -0.1502 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0538 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0594 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0609 29 H8 -1.9632 -0.2607 -0.8268 H 1 <0> 0.0672 30 H9 -1.3995 -1.6222 0.1815 H 1 <0> 0.0623 31 H10 -2.1276 1.1799 1.1632 H 1 <0> 0.0756 32 H11 -3.0901 -0.2904 1.4077 H 1 <0> 0.0651 33 H12 2.4020 0.8706 1.0526 H 1 <0> 0.0707 34 H13 2.8929 -0.7943 1.5068 H 1 <0> 0.0660 35 H14 2.9456 0.1342 -1.1162 H 1 <0> 0.0725 36 H15 2.6974 -1.5847 -0.6961 H 1 <0> 0.0666 37 H16 1.3308 0.1496 -3.0133 H 1 <0> 0.3752 38 H17 0.7681 -1.2649 3.9134 H 1 <0> 0.0654 39 H18 1.9798 0.0081 3.6247 H 1 <0> 0.0717 40 H19 0.8223 0.2433 5.8454 H 1 <0> 0.0773 41 H20 0.5800 1.6550 4.7845 H 1 <0> 0.0842 42 H21 -1.0290 -0.0520 7.0340 H 1 <0> 0.1336 43 H22 -5.0043 0.1549 5.3159 H 1 <0> 0.0921 44 H23 -3.9630 1.6041 5.3535 H 1 <0> 0.0997 45 H24 -3.4588 -0.9444 3.7551 H 1 <0> 0.0683 46 H25 -3.9842 0.6144 3.0902 H 1 <0> 0.0838 47 H26 -2.4886 2.2234 2.4859 H 1 <0> 0.0698 48 H27 -2.3671 2.6278 4.2151 H 1 <0> 0.0583 49 H28 -0.8900 2.3857 3.2518 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC00967534 15 15 0 0 0 SMALL USER_CHARGES toluene @ATOM 1 C1 3.7112 -0.7071 -0.0378 C.3 1 <0> -0.1169 2 C2 2.3960 0.0285 -0.0212 C.ar 1 <0> -0.0879 3 C3 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1229 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1172 5 C5 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1278 6 C6 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1173 7 C7 2.3773 1.4107 -0.0141 C.ar 1 <0> -0.1229 8 H1 4.0184 -0.8790 -1.0694 H 1 <0> 0.0710 9 H2 4.4677 -0.1105 0.4720 H 1 <0> 0.0667 10 H3 3.5987 -1.6640 0.4720 H 1 <0> 0.0666 11 H4 1.2231 -1.7588 -0.0196 H 1 <0> 0.1215 12 H5 -0.9258 -0.5567 0.0079 H 1 <0> 0.1221 13 H6 -0.9592 1.9054 0.0170 H 1 <0> 0.1215 14 H7 1.1563 3.1654 0.0077 H 1 <0> 0.1221 15 H8 3.3051 1.9634 -0.0204 H 1 <0> 0.1215 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 11 1 9 4 5 ar 10 4 12 1 11 5 6 ar 12 5 13 1 13 6 7 ar 14 6 14 1 15 7 15 1 @MOLECULE ZINC02047152 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -3.2246 -2.9353 2.9549 C.3 1 <0> -0.1576 2 C2 -1.9741 -3.1918 2.1114 C.3 1 <0> -0.1295 3 C3 -0.9626 -2.0677 2.3442 C.3 1 <0> -0.1019 4 H1 -0.7567 -1.9793 3.4109 H 1 <0> 0.1034 5 C4 -1.5376 -0.7485 1.8247 C.3 1 <0> -0.1599 6 C5 0.3350 -2.3870 1.5990 C.3 1 <0> 0.0163 7 H2 0.1341 -2.4484 0.5295 H 1 <0> 0.1514 8 C6 1.3443 -1.2985 1.8588 C.2 1 <0> 0.5120 9 O1 2.0348 -1.3370 2.8552 O.2 1 <0> -0.5041 10 N1 1.4797 -0.2822 0.9840 N.am 1 <0> -0.5690 11 C7 0.7888 -0.1674 -0.3132 C.3 1 <0> 0.0817 12 C8 0.7703 1.3510 -0.6197 C.3 1 <0> -0.1342 13 C9 2.1530 1.7957 -0.0740 C.3 1 <0> -0.1073 14 C10 2.3416 0.8950 1.1649 C.3 1 <0> 0.0887 15 H3 2.0487 1.4340 2.0659 H 1 <0> 0.0840 16 C11 3.7819 0.4644 1.2710 C.2 1 <0> 0.4638 17 O2 4.0686 -0.7074 1.2033 O.co2 1 <0> -0.6291 18 H4 -2.9514 -2.9050 4.0097 H 1 <0> 0.0609 19 H5 -3.6679 -1.9821 2.6669 H 1 <0> 0.0670 20 H6 -3.9452 -3.7361 2.7891 H 1 <0> 0.0650 21 H7 -2.2473 -3.2221 1.0566 H 1 <0> 0.0808 22 H8 -1.5308 -4.1450 2.3995 H 1 <0> 0.0571 23 H9 -2.4019 -0.4670 2.4262 H 1 <0> 0.0820 24 H10 -0.7784 0.0306 1.8927 H 1 <0> 0.0740 25 H11 -1.8422 -0.8692 0.7851 H 1 <0> 0.0708 26 H12 -0.2285 -0.5513 -0.2365 H 1 <0> 0.0770 27 H13 1.3402 -0.7036 -1.0855 H 1 <0> 0.0766 28 H14 0.6968 1.5322 -1.6920 H 1 <0> 0.0882 29 H15 -0.0390 1.8477 -0.0846 H 1 <0> 0.0779 30 H16 2.9359 1.6092 -0.8091 H 1 <0> 0.0806 31 H17 2.1344 2.8471 0.2128 H 1 <0> 0.0879 32 H18 1.0623 -3.6404 3.0614 H 1 <0> 0.4428 33 H19 0.2372 -4.4279 1.8510 H 1 <0> 0.4345 34 O3 4.7462 1.3825 1.4408 O.co2 1 <0> -0.7497 35 N2 0.8890 -3.6730 2.0581 N.4 1 <0> -0.6297 36 H20 1.7748 -3.8521 1.5708 H 1 <0> 0.4475 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 23 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 8 1 16 6 35 1 17 8 9 2 18 8 10 am 19 10 14 1 20 10 11 1 21 11 12 1 22 11 26 1 23 11 27 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 30 1 29 13 31 1 30 14 15 1 31 14 16 1 32 16 17 2 33 16 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC05663066 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.2785 1.4970 -0.2375 C.3 1 <0> -0.1584 2 C2 -0.0719 -0.0171 -0.1610 C.3 1 <0> -0.1285 3 C3 0.5544 -0.5130 -1.4659 C.3 1 <0> -0.0993 4 H1 -0.0641 -0.2006 -2.3074 H 1 <0> 0.1055 5 C4 1.9568 0.0798 -1.6160 C.3 1 <0> -0.1643 6 C5 0.6462 -2.0400 -1.4395 C.3 1 <0> 0.0156 7 H2 1.3034 -2.3504 -0.6273 H 1 <0> 0.1518 8 C6 1.2014 -2.5325 -2.7511 C.2 1 <0> 0.5115 9 O1 0.4584 -2.7254 -3.6900 O.2 1 <0> -0.5054 10 N1 2.5238 -2.7586 -2.8807 N.am 1 <0> -0.5689 11 C7 3.5472 -2.4819 -1.8563 C.3 1 <0> 0.0844 12 C8 4.7175 -3.4381 -2.1965 C.3 1 <0> -0.1361 13 C9 4.6909 -3.4234 -3.7478 C.3 1 <0> -0.1073 14 C10 3.1837 -3.3281 -4.0647 C.3 1 <0> 0.0883 15 H3 2.7829 -4.3205 -4.2710 H 1 <0> 0.0833 16 C11 2.9686 -2.4279 -5.2539 C.2 1 <0> 0.4607 17 O2 2.3290 -1.4100 -5.1333 O.co2 1 <0> -0.6204 18 H4 0.6830 1.9877 -0.3885 H 1 <0> 0.0685 19 H5 -0.9410 1.7316 -1.0706 H 1 <0> 0.0617 20 H6 -0.7247 1.8502 0.6922 H 1 <0> 0.0638 21 H7 0.5906 -0.2518 0.6722 H 1 <0> 0.0790 22 H8 -1.0334 -0.5078 -0.0100 H 1 <0> 0.0542 23 H9 2.5806 -0.2476 -0.7843 H 1 <0> 0.0648 24 H10 2.3958 -0.2586 -2.5546 H 1 <0> 0.0884 25 H11 1.8933 1.1680 -1.6161 H 1 <0> 0.0809 26 H12 3.8750 -1.4441 -1.9183 H 1 <0> 0.0836 27 H13 3.1570 -2.6986 -0.8619 H 1 <0> 0.0709 28 H14 5.6627 -3.0488 -1.8182 H 1 <0> 0.0882 29 H15 4.5279 -4.4400 -1.8114 H 1 <0> 0.0764 30 H16 5.2256 -2.5558 -4.1344 H 1 <0> 0.0811 31 H17 5.1124 -4.3449 -4.1494 H 1 <0> 0.0875 32 H18 -1.0601 -2.3441 -0.3285 H 1 <0> 0.4359 33 H19 -1.3209 -2.3340 -1.9710 H 1 <0> 0.4442 34 O3 3.4877 -2.7569 -6.4473 O.co2 1 <0> -0.7522 35 N2 -0.6869 -2.6322 -1.2315 N.4 1 <0> -0.6299 36 H20 -0.6082 -3.6558 -1.2503 H 1 <0> 0.4404 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 23 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 8 1 16 6 35 1 17 8 9 2 18 8 10 am 19 10 14 1 20 10 11 1 21 11 12 1 22 11 26 1 23 11 27 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 30 1 29 13 31 1 30 14 15 1 31 14 16 1 32 16 17 2 33 16 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC00967579 26 27 0 0 0 SMALL USER_CHARGES (1R,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene @ATOM 1 C1 -1.7640 0.8510 1.9658 C.3 1 <0> -0.1099 2 C2 -0.9377 1.7065 1.0404 C.2 1 <0> -0.1138 3 C3 -0.9601 3.0558 1.0964 C.2 1 <0> -0.1688 4 C4 -0.0928 3.8519 0.1518 C.3 1 <0> -0.0712 5 C5 0.6514 2.8995 -0.7942 C.3 1 <0> -0.1076 6 H1 1.2743 3.4073 -1.5305 H 1 <0> 0.0816 7 C6 -0.2342 1.7762 -1.3602 C.3 1 <0> -0.1313 8 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0725 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0855 10 C8 1.3606 1.7826 -0.0014 C.3 1 <0> -0.0791 11 C9 1.8439 2.2174 1.3837 C.3 1 <0> -0.1450 12 C10 2.4284 1.0360 -0.8035 C.3 1 <0> -0.1288 13 H3 -1.1974 0.6463 2.8742 H 1 <0> 0.0677 14 H4 -2.6839 1.3767 2.2221 H 1 <0> 0.0630 15 H5 -2.0085 -0.0886 1.4705 H 1 <0> 0.0639 16 H6 -1.5995 3.5625 1.8041 H 1 <0> 0.1127 17 H7 0.6304 4.4320 0.7251 H 1 <0> 0.0772 18 H8 -0.7177 4.5278 -0.4320 H 1 <0> 0.0729 19 H9 0.2112 1.2438 -2.2006 H 1 <0> 0.0858 20 H10 -1.2662 2.0764 -1.5414 H 1 <0> 0.0679 21 H11 2.2568 1.3574 1.9110 H 1 <0> 0.0514 22 H12 2.6136 2.9817 1.2765 H 1 <0> 0.0527 23 H13 1.0057 2.6228 1.9502 H 1 <0> 0.0692 24 H14 1.9859 0.6414 -1.7182 H 1 <0> 0.0587 25 H15 3.2373 1.7210 -1.0574 H 1 <0> 0.0592 26 H16 2.8226 0.2137 -0.2065 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 10 1 14 5 7 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 10 1 20 10 11 1 21 10 12 1 22 11 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC05663069 36 36 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-methyl-pentanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.5013 6.5469 0.7766 C.3 1 <0> -0.1580 2 C2 -0.7588 5.8849 -0.3858 C.3 1 <0> -0.1285 3 C3 0.2874 4.9135 0.1645 C.3 1 <0> -0.1025 4 H1 -0.1948 4.2013 0.8341 H 1 <0> 0.1215 5 C4 1.3543 5.6950 0.9337 C.3 1 <0> -0.1749 6 C5 0.9433 4.1602 -0.9945 C.3 1 <0> 0.0179 7 H2 0.1734 3.6755 -1.5949 H 1 <0> 0.1542 8 C6 1.8842 3.1178 -0.4475 C.2 1 <0> 0.5159 9 O1 3.0764 3.3372 -0.4093 O.2 1 <0> -0.5141 10 N1 1.4009 1.9416 -0.0009 N.am 1 <0> -0.5687 11 C7 -0.0189 1.5449 0.0105 C.3 1 <0> 0.0879 12 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1350 13 C9 1.2286 -0.3039 0.9037 C.3 1 <0> -0.1076 14 C10 2.2023 0.8414 0.5548 C.3 1 <0> 0.0886 15 H3 2.9265 0.5000 -0.1848 H 1 <0> 0.0839 16 C11 2.9156 1.3045 1.7990 C.2 1 <0> 0.4622 17 O2 2.7846 2.4430 2.1820 O.co2 1 <0> -0.6234 18 H4 -0.7909 7.0919 1.3983 H 1 <0> 0.0646 19 H5 -2.2466 7.2390 0.3846 H 1 <0> 0.0635 20 H6 -1.9954 5.7816 1.3751 H 1 <0> 0.0642 21 H7 -0.2647 6.6503 -0.9843 H 1 <0> 0.0601 22 H8 -1.4692 5.3400 -1.0075 H 1 <0> 0.0759 23 H9 1.8365 6.4072 0.2640 H 1 <0> 0.0469 24 H10 0.8870 6.2317 1.7593 H 1 <0> 0.0852 25 H11 2.0996 5.0029 1.3257 H 1 <0> 0.0962 26 H12 -0.5254 1.9223 -0.8778 H 1 <0> 0.0725 27 H13 -0.5083 1.9127 0.9124 H 1 <0> 0.0780 28 H14 -0.9113 -0.4096 0.4373 H 1 <0> 0.0884 29 H15 0.1551 -0.3872 -1.0069 H 1 <0> 0.0772 30 H16 0.9511 -0.2668 1.9571 H 1 <0> 0.0808 31 H17 1.6628 -1.2722 0.6546 H 1 <0> 0.0878 32 H18 1.0752 5.7773 -2.2617 H 1 <0> 0.4354 33 H19 2.4138 5.5689 -1.2972 H 1 <0> 0.4425 34 O3 3.6964 0.4524 2.4815 O.co2 1 <0> -0.7506 35 N2 1.7033 5.0902 -1.8482 N.4 1 <0> -0.6290 36 H20 2.1619 4.5609 -2.5991 H 1 <0> 0.4411 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 23 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 8 1 16 6 35 1 17 8 9 2 18 8 10 am 19 10 14 1 20 10 11 1 21 11 12 1 22 11 26 1 23 11 27 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 30 1 29 13 31 1 30 14 15 1 31 14 16 1 32 16 17 2 33 16 34 1 34 32 35 1 35 33 35 1 36 35 36 1 @MOLECULE ZINC00967580 26 27 0 0 0 SMALL USER_CHARGES (1S,5S)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene @ATOM 1 C1 1.2150 -2.1437 0.0521 C.3 1 <0> -0.1127 2 C2 1.1512 -0.6381 0.0506 C.2 1 <0> -0.1109 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1649 4 C4 -0.0184 1.5053 0.0103 C.3 1 <0> -0.0732 5 C5 1.4195 2.0421 -0.0005 C.3 1 <0> -0.1064 6 H1 1.4835 3.1298 -0.0295 H 1 <0> 0.0830 7 C6 2.2727 1.3558 1.1183 C.3 1 <0> -0.1340 8 C7 2.4134 0.2050 0.1047 C.3 1 <0> -0.0723 9 H2 3.3426 -0.3630 0.1494 H 1 <0> 0.0851 10 C8 2.3280 1.2950 -0.9919 C.3 1 <0> -0.0770 11 C9 3.6566 2.0014 -1.2685 C.3 1 <0> -0.1286 12 C10 1.6128 0.8386 -2.2651 C.3 1 <0> -0.1459 13 H3 0.2046 -2.5502 0.0087 H 1 <0> 0.0613 14 H4 1.7812 -2.4843 -0.8147 H 1 <0> 0.0658 15 H5 1.7053 -2.4857 0.9636 H 1 <0> 0.0659 16 H6 -0.9231 -0.5595 -0.0433 H 1 <0> 0.1117 17 H7 -0.5467 1.8657 -0.8723 H 1 <0> 0.0743 18 H8 -0.5298 1.8561 0.9067 H 1 <0> 0.0748 19 H9 1.7152 1.0876 2.0157 H 1 <0> 0.0689 20 H10 3.2094 1.8693 1.3355 H 1 <0> 0.0851 21 H11 4.2762 1.3726 -1.9079 H 1 <0> 0.0585 22 H12 3.4660 2.9513 -1.7679 H 1 <0> 0.0590 23 H13 4.1743 2.1835 -0.3267 H 1 <0> 0.0587 24 H14 0.7465 0.2333 -1.9982 H 1 <0> 0.0704 25 H15 1.2861 1.7110 -2.8309 H 1 <0> 0.0524 26 H16 2.2964 0.2462 -2.8733 H 1 <0> 0.0513 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 10 1 14 5 7 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 10 1 20 10 11 1 21 10 12 1 22 11 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC04899613 31 32 0 0 0 SMALL USER_CHARGES 1-pyrrolidin-2-ylcarbonylpyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1453 2 C2 -0.8223 1.6286 -1.1920 C.3 1 <0> -0.1347 3 C3 -2.2314 1.9037 -0.6350 C.3 1 <0> 0.0084 4 H1 -2.4649 2.9648 -0.7234 H 1 <0> 0.1540 5 C4 -0.8009 1.6167 1.2317 C.3 1 <0> -0.0005 6 C5 -3.2500 1.0895 -1.3904 C.2 1 <0> 0.5190 7 O1 -3.6763 0.0587 -0.9143 O.2 1 <0> -0.5154 8 N1 -3.6873 1.5068 -2.5950 N.am 1 <0> -0.5688 9 C6 -3.2602 2.7377 -3.2849 C.3 1 <0> 0.0895 10 C7 -4.4241 3.0817 -4.2440 C.3 1 <0> -0.1350 11 C8 -4.8813 1.6714 -4.7016 C.3 1 <0> -0.1074 12 C9 -4.6739 0.8132 -3.4358 C.3 1 <0> 0.0883 13 H2 -5.6161 0.7142 -2.8967 H 1 <0> 0.0843 14 C10 -4.1555 -0.5497 -3.8160 C.2 1 <0> 0.4624 15 O2 -3.0707 -0.9134 -3.4276 O.co2 1 <0> -0.6259 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1016 17 H4 1.0019 1.4840 0.0005 H 1 <0> 0.1169 18 H5 -0.3756 2.5508 -1.5636 H 1 <0> 0.1096 19 H6 -0.8682 0.8829 -1.9857 H 1 <0> 0.1170 20 H7 -0.6178 0.9936 2.1071 H 1 <0> 0.1412 21 H8 -0.5403 2.6552 1.4361 H 1 <0> 0.1338 22 H9 -3.1099 3.5430 -2.5659 H 1 <0> 0.0724 23 H10 -2.3461 2.5577 -3.8508 H 1 <0> 0.0785 24 H11 -4.0737 3.6725 -5.0903 H 1 <0> 0.0890 25 H12 -5.2238 3.5987 -3.7136 H 1 <0> 0.0769 26 H13 -4.2573 1.3100 -5.5189 H 1 <0> 0.0810 27 H14 -5.9312 1.6795 -4.9943 H 1 <0> 0.0883 28 N2 -2.2000 1.5144 0.7760 N.4 1 <0> -0.5041 29 H15 -2.5334 0.5490 0.8811 H 1 <0> 0.4416 30 H16 -2.7953 2.1439 1.3270 H 1 <0> 0.4334 31 O3 -4.8988 -1.3597 -4.5862 O.co2 1 <0> -0.7499 @BOND 1 1 5 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 6 1 10 3 28 1 11 5 20 1 12 5 21 1 13 5 28 1 14 6 7 2 15 6 8 am 16 8 12 1 17 8 9 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 31 1 31 28 29 1 32 28 30 1 @MOLECULE ZINC08294962 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3844 0.0097 C.ar 1 <0> -0.1498 2 C2 1.1696 2.0910 0.0021 C.ar 1 <0> -0.1499 3 C3 2.3814 1.4132 -0.0130 C.ar 1 <0> 0.1602 4 C4 2.4003 0.0247 -0.0202 C.ar 1 <0> -0.1498 5 C5 1.2139 -0.6819 -0.0117 C.ar 1 <0> -0.1499 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1602 7 N1 -1.2007 -0.7205 0.0101 N.pl3 1 <0> -0.8876 8 N2 3.5842 2.1296 -0.0216 N.pl3 1 <0> -0.8876 9 H1 -0.9592 1.9116 0.0260 H 1 <0> 0.1187 10 H2 1.1550 3.1709 0.0077 H 1 <0> 0.1186 11 H3 3.3428 -0.5025 -0.0327 H 1 <0> 0.1187 12 H4 1.2285 -1.7618 -0.0180 H 1 <0> 0.1186 13 H5 -2.0472 -0.2470 0.0210 H 1 <0> 0.3949 14 H6 -1.1875 -1.6904 0.0047 H 1 <0> 0.3949 15 H7 3.5710 3.0995 -0.0170 H 1 <0> 0.3949 16 H8 4.4307 1.6561 -0.0322 H 1 <0> 0.3949 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE ZINC03995410 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.3818 0.0453 C.ar 1 <0> -0.1403 2 C2 0.1463 0.2248 0.7855 C.ar 1 <0> -0.1014 3 C3 1.3503 -0.4513 0.7604 C.ar 1 <0> -0.1144 4 C4 2.4004 0.0319 -0.0099 C.ar 1 <0> 0.1697 5 C5 2.2355 1.1941 -0.7526 C.ar 1 <0> -0.1507 6 C6 1.0291 1.8655 -0.7225 C.ar 1 <0> -0.0992 7 N1 3.6206 -0.6498 -0.0372 N.pl3 1 <0> -0.6362 8 C7 3.6445 -2.0325 0.0598 C.ar 1 <0> 0.6230 9 N2 2.4944 -2.6948 0.0606 N.ar 1 <0> -0.6129 10 C8 2.4651 -4.0194 0.1515 C.ar 1 <0> 0.5401 11 C9 3.6838 -4.7139 0.2477 C.ar 1 <0> -0.1389 12 C10 4.8757 -3.9710 0.2429 C.ar 1 <0> 0.3505 13 N3 4.8133 -2.6469 0.1430 N.ar 1 <0> -0.6056 14 N4 5.8927 -4.8861 0.3460 N.pl3 1 <0> -0.4583 15 C11 5.3235 -6.1245 0.4095 C.2 1 <0> 0.2729 16 N5 4.0279 -6.0210 0.3516 N.2 1 <0> -0.4590 17 C12 7.3266 -4.5883 0.3811 C.3 1 <0> 0.3200 18 H1 7.5536 -3.7420 -0.2672 H 1 <0> 0.1225 19 C13 7.7795 -4.2937 1.8283 C.3 1 <0> 0.0734 20 H2 7.8331 -3.2187 2.0004 H 1 <0> 0.0992 21 C14 9.1859 -4.9271 1.9179 C.3 1 <0> 0.0470 22 H3 9.2049 -5.7092 2.6770 H 1 <0> 0.0913 23 C15 9.4164 -5.5295 0.5142 C.3 1 <0> 0.0514 24 H4 9.9657 -4.8283 -0.1141 H 1 <0> 0.0982 25 O1 8.0907 -5.7469 -0.0186 O.3 1 <0> -0.3486 26 C16 10.1746 -6.8541 0.6210 C.3 1 <0> 0.0830 27 O2 10.4793 -7.3356 -0.6895 O.3 1 <0> -0.5637 28 O3 10.1673 -3.9288 2.2047 O.3 1 <0> -0.5487 29 O4 6.8910 -4.9058 2.7654 O.3 1 <0> -0.5385 30 N6 1.2611 -4.7012 0.1521 N.pl3 1 <0> -0.8141 31 H5 -0.9582 1.9063 0.0635 H 1 <0> 0.1209 32 H6 -0.6705 -0.1504 1.3842 H 1 <0> 0.1227 33 H7 1.4754 -1.3545 1.3392 H 1 <0> 0.1341 34 H8 3.0501 1.5726 -1.3522 H 1 <0> 0.1234 35 H9 0.9004 2.7694 -1.2994 H 1 <0> 0.1243 36 H10 4.4506 -0.1553 -0.1241 H 1 <0> 0.4234 37 H11 5.8679 -7.0533 0.4947 H 1 <0> 0.2172 38 H12 11.1002 -6.6993 1.1755 H 1 <0> 0.0658 39 H13 9.5568 -7.5854 1.1422 H 1 <0> 0.0618 40 H14 10.9609 -8.1741 -0.6984 H 1 <0> 0.3867 41 H15 11.0690 -4.2716 2.2721 H 1 <0> 0.3890 42 H16 7.1284 -4.7528 3.6902 H 1 <0> 0.3882 43 H17 0.4264 -4.2116 0.0855 H 1 <0> 0.4100 44 H18 1.2518 -5.6688 0.2189 H 1 <0> 0.4209 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 34 1 12 6 35 1 13 7 8 1 14 7 36 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 10 11 ar 19 10 30 1 20 11 16 1 21 11 12 ar 22 12 13 ar 23 12 14 1 24 14 15 1 25 14 17 1 26 15 16 2 27 15 37 1 28 17 18 1 29 17 25 1 30 17 19 1 31 19 20 1 32 19 21 1 33 19 29 1 34 21 22 1 35 21 23 1 36 21 28 1 37 23 24 1 38 23 25 1 39 23 26 1 40 26 27 1 41 26 38 1 42 26 39 1 43 27 40 1 44 28 41 1 45 29 42 1 46 30 43 1 47 30 44 1 @MOLECULE ZINC35342789 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1105 1.5007 0.0188 C.3 1 <0> -0.1249 2 C2 -0.0659 -0.0056 0.0083 C.ar 1 <0> -0.0445 3 C3 -0.3009 -0.6933 -1.1693 C.ar 1 <0> -0.1312 4 C4 -0.2617 -2.0719 -1.1862 C.ar 1 <0> -0.0495 5 C5 0.0164 -2.7737 -0.0111 C.ar 1 <0> -0.1767 6 C6 0.2531 -2.0732 1.1737 C.ar 1 <0> -0.0779 7 C7 0.2154 -0.6944 1.1751 C.ar 1 <0> -0.1283 8 C8 0.0597 -4.2509 -0.0214 C.2 1 <0> 0.4470 9 O1 -0.0102 -4.8539 -1.0749 O.2 1 <0> -0.4318 10 C9 0.1875 -4.9937 1.2464 C.ar 1 <0> -0.1456 11 C10 -0.4132 -4.5029 2.4098 C.ar 1 <0> -0.0189 12 C11 -0.2931 -5.1982 3.5927 C.ar 1 <0> -0.0744 13 C12 0.4238 -6.3871 3.6335 C.ar 1 <0> 0.1777 14 C13 1.0259 -6.8822 2.4771 C.ar 1 <0> 0.0810 15 C14 0.9049 -6.1935 1.2865 C.ar 1 <0> -0.0297 16 O2 1.7279 -8.0462 2.5210 O.3 1 <0> -0.4691 17 O3 0.5391 -7.0686 4.8022 O.3 1 <0> -0.4583 18 N1 -0.9292 -4.6770 4.8234 N.pl3 1 <0> 0.0355 19 O4 -1.5533 -3.6420 4.7895 O.2 1 <0> -0.1581 20 O5 -0.8247 -5.2861 5.8624 O.3 1 <0> -0.1275 21 H1 0.8814 1.8951 -0.2020 H 1 <0> 0.0786 22 H2 -0.8160 1.8486 -0.7357 H 1 <0> 0.0728 23 H3 -0.4290 1.8479 1.0017 H 1 <0> 0.0734 24 H4 -0.5158 -0.1493 -2.0772 H 1 <0> 0.1335 25 H5 -0.4459 -2.6075 -2.1058 H 1 <0> 0.1374 26 H6 0.4687 -2.6097 2.0858 H 1 <0> 0.1312 27 H7 0.4023 -0.1513 2.0897 H 1 <0> 0.1338 28 H8 -0.9710 -3.5785 2.3810 H 1 <0> 0.1729 29 H9 1.3669 -6.5781 0.3893 H 1 <0> 0.1634 30 H10 1.1953 -8.8336 2.3438 H 1 <0> 0.3996 31 H11 -0.1634 -7.7163 4.9507 H 1 <0> 0.4086 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 26 1 15 7 27 1 16 8 9 2 17 8 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 28 1 22 12 13 ar 23 12 18 1 24 13 14 ar 25 13 17 1 26 14 15 ar 27 14 16 1 28 15 29 1 29 16 30 1 30 17 31 1 31 18 19 2 32 18 20 1 @MOLECULE ZINC35342787 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4732 1.0649 -0.3870 C.3 1 <0> -0.1693 2 C2 0.3053 -0.4530 -0.4791 C.3 1 <0> 0.1113 3 N1 -1.0729 -0.8135 -0.1375 N.am 1 <0> -0.6035 4 C3 -2.0933 -0.8832 -1.1865 C.3 1 <0> 0.0856 5 C4 -2.1916 -2.3182 -1.7079 C.3 1 <0> -0.1771 6 C5 -1.4022 -1.0811 1.1417 C.2 1 <0> 0.5720 7 O1 -0.5818 -0.9254 2.0263 O.2 1 <0> -0.5185 8 C6 -2.7540 -1.5616 1.4683 C.2 1 <0> -0.1140 9 C7 -3.1328 -1.7106 2.7846 C.2 1 <0> 0.0642 10 C8 -4.4138 -2.3406 3.1110 C.ar 1 <0> -0.0894 11 C9 -5.1157 -1.9528 4.2614 C.ar 1 <0> -0.0140 12 C10 -6.3196 -2.5468 4.5648 C.ar 1 <0> -0.0683 13 C11 -6.8423 -3.5308 3.7344 C.ar 1 <0> 0.1737 14 C12 -6.1505 -3.9231 2.5879 C.ar 1 <0> 0.0896 15 C13 -4.9458 -3.3296 2.2712 C.ar 1 <0> -0.0611 16 O2 -6.6664 -4.8872 1.7794 O.3 1 <0> -0.4689 17 O3 -8.0302 -4.1128 4.0399 O.3 1 <0> -0.4577 18 N2 -7.0595 -2.1366 5.7794 N.pl3 1 <0> 0.0342 19 O4 -6.6061 -1.2810 6.5033 O.2 1 <0> -0.1543 20 O5 -8.1172 -2.6572 6.0476 O.3 1 <0> -0.1284 21 C14 -3.6758 -1.8744 0.4181 C.1 1 <0> 0.2499 22 N3 -4.4071 -2.1226 -0.4150 N.1 1 <0> -0.3992 23 H1 1.4987 1.3332 -0.6411 H 1 <0> 0.0700 24 H2 -0.2121 1.5491 -1.0828 H 1 <0> 0.0556 25 H3 0.2526 1.3940 0.6285 H 1 <0> 0.0628 26 H4 0.5259 -0.7820 -1.4946 H 1 <0> 0.0807 27 H5 0.9906 -0.9372 0.2167 H 1 <0> 0.0885 28 H6 -3.0565 -0.5785 -0.7772 H 1 <0> 0.0845 29 H7 -1.8192 -0.2173 -2.0048 H 1 <0> 0.0905 30 H8 -2.9507 -2.3700 -2.4884 H 1 <0> 0.0762 31 H9 -1.2284 -2.6229 -2.1172 H 1 <0> 0.0634 32 H10 -2.4657 -2.9841 -0.8896 H 1 <0> 0.0566 33 H11 -2.4851 -1.3627 3.5757 H 1 <0> 0.1782 34 H12 -4.7116 -1.1889 4.9091 H 1 <0> 0.1733 35 H13 -4.4118 -3.6292 1.3815 H 1 <0> 0.1547 36 H14 -7.2392 -4.5475 1.0783 H 1 <0> 0.3998 37 H15 -8.7977 -3.6624 3.6615 H 1 <0> 0.4083 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 6 am 10 4 5 1 11 4 28 1 12 4 29 1 13 5 30 1 14 5 31 1 15 5 32 1 16 6 7 2 17 6 8 1 18 8 9 2 19 8 21 1 20 9 10 1 21 9 33 1 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 11 34 1 26 12 13 ar 27 12 18 1 28 13 14 ar 29 13 17 1 30 14 15 ar 31 14 16 1 32 15 35 1 33 16 36 1 34 17 37 1 35 18 19 2 36 18 20 1 37 21 22 3 @MOLECULE ZINC00038933 33 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0928 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1226 3 C3 2.3774 1.4303 -0.0130 C.ar 1 <0> -0.0799 4 C4 2.4038 0.0341 -0.0208 C.ar 1 <0> -0.0737 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0798 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1201 7 C7 3.6945 -0.6834 -0.0374 C.2 1 <0> 0.2052 8 C8 3.6891 -2.0439 -0.0503 C.2 1 <0> -0.3086 9 C9 4.9185 -2.7430 -0.0669 C.2 1 <0> 0.4186 10 O1 4.9534 -3.9628 -0.0790 O.2 1 <0> -0.4713 11 C10 6.1569 -1.9414 -0.0694 C.ar 1 <0> -0.2207 12 C11 7.4183 -2.5611 -0.0851 C.ar 1 <0> -0.0439 13 C12 8.5536 -1.8202 -0.0866 C.ar 1 <0> -0.1302 14 C13 8.4832 -0.4118 -0.0728 C.ar 1 <0> -0.0053 15 C14 9.6510 0.3677 -0.0749 C.ar 1 <0> -0.1137 16 C15 9.5568 1.7267 -0.0617 C.ar 1 <0> -0.0931 17 C16 8.3161 2.3582 -0.0457 C.ar 1 <0> -0.1198 18 C17 7.1624 1.6330 -0.0428 C.ar 1 <0> -0.0856 19 C18 7.2221 0.2314 -0.0572 C.ar 1 <0> -0.0668 20 C19 6.0461 -0.5500 -0.0553 C.ar 1 <0> 0.1689 21 O2 4.8311 0.0293 -0.0449 O.3 1 <0> -0.2128 22 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1309 23 H2 1.1464 3.1738 0.0078 H 1 <0> 0.1325 24 H3 3.3016 1.9892 -0.0192 H 1 <0> 0.1337 25 H4 1.2173 -1.7605 -0.0194 H 1 <0> 0.1363 26 H5 -0.9265 -0.5555 0.0079 H 1 <0> 0.1349 27 H6 2.7545 -2.5851 -0.0476 H 1 <0> 0.1638 28 H7 7.4838 -3.6391 -0.0957 H 1 <0> 0.1429 29 H8 9.5158 -2.3106 -0.0980 H 1 <0> 0.1402 30 H9 10.6204 -0.1083 -0.0866 H 1 <0> 0.1370 31 H10 10.4574 2.3227 -0.0634 H 1 <0> 0.1308 32 H11 8.2674 3.4370 -0.0350 H 1 <0> 0.1309 33 H12 6.2063 2.1351 -0.0296 H 1 <0> 0.1339 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 25 1 12 6 26 1 13 7 21 1 14 7 8 2 15 8 9 1 16 8 27 1 17 9 10 2 18 9 11 1 19 11 20 ar 20 11 12 ar 21 12 13 ar 22 12 28 1 23 13 14 ar 24 13 29 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 19 20 ar 36 20 21 1 @MOLECULE ZINC00391888 15 15 0 0 0 SMALL USER_CHARGES 4-methyl-1-oxido-pyridin-1-ium @ATOM 1 C1 1.2063 3.5768 0.0093 C.3 1 <0> -0.1215 2 C2 1.1846 2.0699 0.0019 C.ar 1 <0> -0.0444 3 C3 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.1254 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0781 5 N1 1.1453 -0.6634 -0.0129 N.ar 1 <0> -0.1232 6 O1 1.1250 -2.0793 -0.0203 O.3 1 <0> -0.5534 7 C5 2.3071 -0.0371 -0.0206 C.ar 1 <0> 0.0781 8 C6 2.3655 1.3435 -0.0133 C.ar 1 <0> -0.1254 9 H1 1.2211 3.9349 1.0386 H 1 <0> 0.0860 10 H2 2.0965 3.9299 -0.5112 H 1 <0> 0.0794 11 H3 0.3168 3.9554 -0.4944 H 1 <0> 0.0793 12 H4 -0.9554 1.9116 0.0170 H 1 <0> 0.1637 13 H5 -0.9294 -0.5506 0.0080 H 1 <0> 0.1825 14 H6 3.2224 -0.6101 -0.0324 H 1 <0> 0.1825 15 H7 3.3192 1.8503 -0.0201 H 1 <0> 0.1637 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 1 12 5 7 ar 13 7 8 ar 14 7 14 1 15 8 15 1 @MOLECULE ZINC00967759 12 12 0 0 0 SMALL USER_CHARGES fluorobenzene @ATOM 1 C1 -0.0538 4.1120 0.0242 C.ar 1 <0> -0.1318 2 C2 1.1530 3.4377 0.0090 C.ar 1 <0> -0.0913 3 C3 1.1730 2.0559 0.0019 C.ar 1 <0> -0.1556 4 C4 -0.0162 1.3468 0.0094 C.ar 1 <0> 0.0966 5 C5 -1.2243 2.0233 0.0188 C.ar 1 <0> -0.1556 6 C6 -1.2418 3.4051 0.0317 C.ar 1 <0> -0.0913 7 F1 0.0021 -0.0041 0.0020 F 1 <0> -0.1396 8 H1 -0.0684 5.1919 0.0297 H 1 <0> 0.1304 9 H2 2.0805 3.9910 0.0031 H 1 <0> 0.1335 10 H3 2.1158 1.5293 -0.0099 H 1 <0> 0.1356 11 H4 -2.1526 1.4712 0.0202 H 1 <0> 0.1356 12 H5 -2.1839 3.9329 0.0435 H 1 <0> 0.1335 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 11 1 12 6 12 1 @MOLECULE ZINC02386899 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5051 0.0103 C.3 1 <0> -0.1231 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1174 3 C3 -0.0140 -0.5939 -1.1484 C.2 1 <0> -0.1603 4 C4 0.0195 -2.0900 -1.2909 C.3 1 <0> -0.0804 5 C5 0.7433 -2.6945 -0.0835 C.3 1 <0> 0.0036 6 C6 0.0720 -2.2275 1.1954 C.3 1 <0> -0.1080 7 C7 0.0242 -0.7087 1.3202 C.3 1 <0> -0.0830 8 C8 2.1986 -2.2791 -0.1378 C.2 1 <0> -0.0939 9 C9 2.7994 -1.6362 0.8250 C.2 1 <0> -0.2041 10 C10 2.9647 -2.6680 -1.3896 C.3 1 <0> -0.0893 11 C11 2.8585 -4.1846 -1.5649 C.3 1 <0> -0.1143 12 C12 1.4053 -4.6397 -1.5063 C.3 1 <0> -0.1105 13 C13 0.7256 -4.2240 -0.1997 C.3 1 <0> -0.0488 14 C14 1.4708 -4.8513 0.9814 C.3 1 <0> -0.1442 15 C15 -0.7128 -4.7484 -0.2041 C.3 1 <0> -0.1476 16 H1 1.0042 1.8824 0.0026 H 1 <0> 0.0640 17 H2 -0.5456 1.8662 -0.8727 H 1 <0> 0.0601 18 H3 -0.5286 1.8567 0.9071 H 1 <0> 0.0591 19 H4 -0.0524 0.0061 -2.0411 H 1 <0> 0.1019 20 H5 -1.0039 -2.4536 -1.3401 H 1 <0> 0.0753 21 H6 0.5495 -2.3510 -2.2039 H 1 <0> 0.0750 22 H7 -0.9625 -2.5987 1.2359 H 1 <0> 0.0644 23 H8 0.5904 -2.6305 2.0737 H 1 <0> 0.0671 24 H9 0.8684 -0.3544 1.9139 H 1 <0> 0.0726 25 H10 -0.8899 -0.4368 1.8707 H 1 <0> 0.0661 26 H11 2.2555 -1.3728 1.7201 H 1 <0> 0.1019 27 H12 3.8408 -1.3672 0.7271 H 1 <0> 0.0934 28 H13 2.5364 -2.1619 -2.2523 H 1 <0> 0.0716 29 H14 4.0102 -2.3821 -1.2754 H 1 <0> 0.0652 30 H15 3.2740 -4.4529 -2.5451 H 1 <0> 0.0588 31 H16 3.4511 -4.6874 -0.8025 H 1 <0> 0.0637 32 H17 0.8551 -4.2179 -2.3497 H 1 <0> 0.0639 33 H18 1.3686 -5.7315 -1.5883 H 1 <0> 0.0603 34 H19 0.9871 -4.5582 1.9132 H 1 <0> 0.0543 35 H20 1.4515 -5.9371 0.8879 H 1 <0> 0.0529 36 H21 2.5044 -4.5052 0.9840 H 1 <0> 0.0598 37 H22 -1.2517 -4.3240 -1.0512 H 1 <0> 0.0570 38 H23 -0.7031 -5.8352 -0.2872 H 1 <0> 0.0556 39 H24 -1.2078 -4.4593 0.7231 H 1 <0> 0.0573 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 13 1 13 5 6 1 14 5 8 1 15 6 7 1 16 6 22 1 17 6 23 1 18 7 24 1 19 7 25 1 20 8 9 2 21 8 10 1 22 9 26 1 23 9 27 1 24 10 11 1 25 10 28 1 26 10 29 1 27 11 12 1 28 11 30 1 29 11 31 1 30 12 13 1 31 12 32 1 32 12 33 1 33 13 14 1 34 13 15 1 35 14 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 15 39 1 @MOLECULE ZINC03860202 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0471 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0395 3 H1 1.9348 1.6259 0.9019 H 1 <0> 0.0848 4 C3 2.1472 1.4060 -1.2327 C.3 1 <0> 0.1208 5 H2 3.1869 1.7330 -1.2172 H 1 <0> 0.0826 6 C4 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.0999 7 H3 2.5584 -0.5213 -2.1085 H 1 <0> 0.0863 8 C5 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2379 9 H4 0.1098 -0.2376 -2.0481 H 1 <0> 0.0717 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3976 11 O2 0.5695 -1.9983 -1.0694 O.3 1 <0> -0.5459 12 O3 2.7857 -0.6088 -0.0562 O.3 1 <0> -0.5502 13 O4 1.5117 1.8897 -2.4177 O.3 1 <0> -0.5591 14 O5 1.4026 3.3814 -0.0501 O.3 1 <0> -0.5621 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.1010 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.0674 17 H7 -0.3291 -2.3533 -1.0297 H 1 <0> 0.3943 18 H8 2.7902 -1.5725 0.0239 H 1 <0> 0.3962 19 H9 1.5058 2.8536 -2.4954 H 1 <0> 0.3971 20 H10 0.9525 3.7954 0.6989 H 1 <0> 0.3883 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC04095589 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1570 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0961 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0838 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0989 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0621 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0871 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0885 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0570 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0639 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2756 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.0834 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3477 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.7479 14 P1 3.0587 -2.5826 0.2875 P.3 1 <0> 2.1213 15 O3 3.7227 -1.2274 0.7082 O.2 1 <0> -1.1607 16 O4 3.4045 -3.6844 1.3461 O.3 1 <0> -1.1968 17 O5 3.6030 -3.0174 -1.1157 O.3 1 <0> -1.1740 18 O6 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5584 19 O7 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5769 20 O8 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5415 21 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7362 22 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1504 23 O10 0.9547 4.2935 -1.1940 O.2 1 <0> -1.2040 24 O11 1.1966 4.2306 1.3521 O.3 1 <0> -1.2014 25 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1730 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0494 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0263 28 H8 -0.2092 -4.2863 2.0604 H 1 <0> 0.3790 29 H9 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3746 30 H10 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3642 @BOND 1 1 2 1 2 1 21 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 16 1 23 14 17 1 24 18 28 1 25 19 29 1 26 20 30 1 27 21 22 1 28 22 23 2 29 22 24 1 30 22 25 1 @MOLECULE ZINC00967819 24 26 0 0 0 SMALL USER_CHARGES phenanthrene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1170 2 C2 -1.2309 1.7449 0.0174 C.ar 1 <0> -0.1127 3 C3 -1.2781 3.1098 0.0314 C.ar 1 <0> -0.1071 4 C4 -0.0901 3.8432 0.0236 C.ar 1 <0> -0.0398 5 C5 1.1507 3.1667 0.0081 C.ar 1 <0> -0.0507 6 C6 1.1647 1.7646 0.0004 C.ar 1 <0> -0.1036 7 C7 2.3560 3.9061 0.0001 C.ar 1 <0> -0.1037 8 C8 2.3536 5.2546 0.0069 C.ar 1 <0> -0.1037 9 C9 1.1458 5.9896 0.0220 C.ar 1 <0> -0.0507 10 C10 -0.0927 5.3087 0.0306 C.ar 1 <0> -0.0398 11 C11 -1.2832 6.0379 0.0459 C.ar 1 <0> -0.1071 12 C12 -1.2408 7.4030 0.0524 C.ar 1 <0> -0.1127 13 C13 -0.0248 8.0764 0.0440 C.ar 1 <0> -0.1170 14 C14 1.1548 7.3918 0.0290 C.ar 1 <0> -0.1036 15 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1252 16 H2 -2.1507 1.1789 0.0184 H 1 <0> 0.1258 17 H3 -2.2301 3.6195 0.0429 H 1 <0> 0.1276 18 H4 2.1041 1.2320 -0.0118 H 1 <0> 0.1286 19 H5 3.2988 3.3795 -0.0115 H 1 <0> 0.1274 20 H6 3.2946 5.7846 0.0004 H 1 <0> 0.1274 21 H7 -2.2335 5.5247 0.0521 H 1 <0> 0.1276 22 H8 -2.1625 7.9657 0.0646 H 1 <0> 0.1258 23 H9 -0.0139 9.1563 0.0490 H 1 <0> 0.1252 24 H10 2.0925 7.9277 0.0222 H 1 <0> 0.1286 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 18 1 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 11 12 ar 21 11 21 1 22 12 13 ar 23 12 22 1 24 13 14 ar 25 13 23 1 26 14 24 1 @MOLECULE ZINC03079337 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5353 1.3276 -0.0083 C.3 1 <0> -0.0523 2 N1 0.0196 -0.0467 0.0486 N.4 1 <0> -0.2694 3 C2 0.5077 -0.7028 1.2690 C.3 1 <0> -0.0445 4 C3 -1.4491 -0.0184 0.0619 C.3 1 <0> -0.0461 5 C4 0.4843 -0.7933 -1.1281 C.3 1 <0> -0.0051 6 C5 2.0106 -0.7224 -1.2069 C.3 1 <0> 0.0444 7 O1 2.5782 -1.4500 -0.1158 O.3 1 <0> -0.5744 8 H1 1.6251 1.3065 -0.0182 H 1 <0> 0.1223 9 H2 0.1731 1.8144 -0.9138 H 1 <0> 0.1210 10 H3 0.1905 1.8815 0.8648 H 1 <0> 0.1233 11 H4 0.0233 -0.2590 2.1387 H 1 <0> 0.1126 12 H5 0.2753 -1.7669 1.2272 H 1 <0> 0.1183 13 H6 1.5867 -0.5693 1.3464 H 1 <0> 0.1382 14 H7 -1.8113 0.4684 -0.8436 H 1 <0> 0.1204 15 H8 -1.8318 -1.0382 0.1042 H 1 <0> 0.1213 16 H9 -1.7939 0.5355 0.9350 H 1 <0> 0.1225 17 H10 0.1727 -1.8345 -1.0442 H 1 <0> 0.1353 18 H11 0.0533 -0.3566 -2.0290 H 1 <0> 0.1398 19 H12 2.3464 -1.1581 -2.1480 H 1 <0> 0.0943 20 H13 2.3292 0.3186 -1.1543 H 1 <0> 0.0737 21 H14 3.5451 -1.4478 -0.1023 H 1 <0> 0.4045 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 14 1 12 4 15 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE ZINC01531144 19 18 0 0 0 SMALL USER_CHARGES (E)-hex-3-en-1-ol @ATOM 1 C1 1.3696 -1.7171 1.1615 C.3 1 <0> -0.1492 2 C2 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.0987 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1496 4 C4 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1636 5 C5 -1.3309 2.0415 0.0195 C.3 1 <0> -0.0921 6 C6 -1.3664 3.0061 1.2065 C.3 1 <0> 0.0789 7 O1 -2.6135 3.7037 1.2162 O.3 1 <0> -0.5770 8 H1 0.5519 -2.4327 1.0758 H 1 <0> 0.0557 9 H2 2.3209 -2.2492 1.1495 H 1 <0> 0.0569 10 H3 1.2735 -1.1657 2.0968 H 1 <0> 0.0547 11 H4 1.4134 -1.2911 -0.9498 H 1 <0> 0.0722 12 H5 2.1349 -0.0241 0.0711 H 1 <0> 0.0658 13 H6 -0.9258 -0.5567 0.0079 H 1 <0> 0.1097 14 H7 0.9122 1.8585 0.0033 H 1 <0> 0.1106 15 H8 -1.4404 2.6029 -0.9084 H 1 <0> 0.0785 16 H9 -2.1473 1.3249 0.1090 H 1 <0> 0.0728 17 H10 -1.2570 2.4446 2.1344 H 1 <0> 0.0464 18 H11 -0.5500 3.7227 1.1170 H 1 <0> 0.0466 19 H12 -2.7060 4.3340 1.9438 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 13 1 10 4 5 1 11 4 14 1 12 5 6 1 13 5 15 1 14 5 16 1 15 6 7 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE ZINC12484926 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1575 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0825 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0747 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1165 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1176 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> -0.1445 7 C6 -3.9845 -1.9425 -2.5749 C.3 1 <0> 0.1247 8 C7 -3.0947 -2.4424 -3.7148 C.3 1 <0> -0.1420 9 C8 -5.2701 -2.7708 -2.5305 C.3 1 <0> -0.1801 10 O1 -4.3105 -0.5683 -2.7928 O.3 1 <0> -0.5593 11 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0714 12 H2 0.2964 -0.5317 2.1468 H 1 <0> 0.0705 13 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1188 14 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1169 15 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0592 16 H3 2.9173 -0.8768 3.1168 H 1 <0> 0.0836 17 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0510 18 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1078 19 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1190 20 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0898 21 C17 4.5320 -0.3597 1.8060 C.2 1 <0> -0.0833 22 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1504 23 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1084 24 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0913 25 C21 9.2201 -0.6764 0.3277 C.3 1 <0> -0.1106 26 C22 10.2555 -1.6617 0.8792 C.3 1 <0> 0.1084 27 H4 10.1159 -1.7698 1.9548 H 1 <0> 0.0569 28 C23 10.0852 -3.0236 0.2051 C.3 1 <0> -0.1109 29 C24 8.7396 -3.6367 0.6062 C.3 1 <0> -0.0806 30 C25 7.6406 -2.6744 0.2166 C.2 1 <0> -0.0880 31 C26 6.5443 -3.0923 -0.4160 C.2 1 <0> -0.1835 32 O2 11.5698 -1.1651 0.6184 O.3 1 <0> -0.5675 33 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1527 34 H5 0.6390 1.5032 -0.1460 H 1 <0> 0.0643 35 H6 -0.8511 1.0844 -1.0249 H 1 <0> 0.0554 36 H7 -0.8703 1.2093 0.7506 H 1 <0> 0.0514 37 H8 -0.9603 -2.4482 0.2043 H 1 <0> 0.0612 38 H9 -1.8429 -1.0438 0.8502 H 1 <0> 0.0578 39 H10 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0703 40 H11 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0625 41 H12 -2.9908 -3.1336 -1.0800 H 1 <0> 0.0691 42 H13 -3.8734 -1.7292 -0.4341 H 1 <0> 0.0625 43 H14 -2.8460 -3.4906 -3.5486 H 1 <0> 0.0682 44 H15 -3.6254 -2.3406 -4.6614 H 1 <0> 0.0606 45 H16 -2.1789 -1.8523 -3.7464 H 1 <0> 0.0659 46 H17 -5.9039 -2.4147 -1.7185 H 1 <0> 0.0572 47 H18 -5.8008 -2.6690 -3.4772 H 1 <0> 0.0634 48 H19 -5.0214 -3.8190 -2.3644 H 1 <0> 0.0651 49 H20 -4.8739 -0.1843 -2.1071 H 1 <0> 0.3741 50 H21 0.8733 -2.7613 2.2496 H 1 <0> 0.0620 51 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0668 52 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0634 53 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0704 54 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0707 55 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0617 56 H27 3.7382 2.0409 0.4879 H 1 <0> 0.0681 57 H28 3.6301 2.9660 1.9979 H 1 <0> 0.0613 58 H29 5.6665 1.4673 1.7871 H 1 <0> 0.0701 59 H30 4.6906 1.2179 3.2509 H 1 <0> 0.0700 60 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1293 61 H32 7.0129 0.5328 1.3246 H 1 <0> 0.1188 62 H33 9.3798 -0.5360 -0.7413 H 1 <0> 0.0830 63 H34 9.3130 0.2801 0.8421 H 1 <0> 0.0717 64 H35 10.1183 -2.8989 -0.8772 H 1 <0> 0.0713 65 H36 10.8926 -3.6860 0.5173 H 1 <0> 0.0743 66 H37 8.5998 -4.5859 0.0888 H 1 <0> 0.0783 67 H38 8.7165 -3.7985 1.6838 H 1 <0> 0.0762 68 H39 5.7738 -2.3852 -0.6856 H 1 <0> 0.1068 69 H40 6.4266 -4.1380 -0.6590 H 1 <0> 0.1031 70 H41 11.7520 -0.3045 1.0199 H 1 <0> 0.3789 71 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0616 72 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0615 73 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 49 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 52 1 35 14 53 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 33 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 56 1 46 19 57 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 2 51 22 23 1 52 22 60 1 53 23 24 2 54 23 61 1 55 24 30 1 56 24 25 1 57 25 26 1 58 25 62 1 59 25 63 1 60 26 27 1 61 26 28 1 62 26 32 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 66 1 68 29 67 1 69 30 31 2 70 31 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 @MOLECULE ZINC01531044 14 13 0 0 0 SMALL USER_CHARGES 3-methylsulfanylpropanoic acid @ATOM 1 C1 -5.3042 0.4935 0.0299 C.3 1 <0> -0.1157 2 S1 -4.0619 1.8154 0.0312 S.3 1 <0> -0.3023 3 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0455 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1437 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4672 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6405 7 H1 -5.1828 -0.1183 -0.8640 H 1 <0> 0.0726 8 H2 -5.1744 -0.1280 0.9159 H 1 <0> 0.0726 9 H3 -6.3019 0.9325 0.0370 H 1 <0> 0.0944 10 H4 -2.4168 0.3088 -0.8748 H 1 <0> 0.0802 11 H5 -2.4084 0.2992 0.9051 H 1 <0> 0.0802 12 H6 -1.3915 2.5607 0.9126 H 1 <0> 0.0739 13 H7 -1.4000 2.5704 -0.8673 H 1 <0> 0.0741 14 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7675 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 12 1 11 4 13 1 12 5 6 2 13 5 14 1 @MOLECULE ZINC04537301 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8503 -1.0365 -2.0249 C.3 1 <0> 0.0891 2 C2 0.5198 -2.0907 -0.9664 C.3 1 <0> 0.1165 3 H1 0.9837 -3.0383 -1.2399 H 1 <0> 0.0772 4 C3 -0.9981 -2.2709 -0.8820 C.3 1 <0> 0.0909 5 H2 -1.3749 -2.6384 -1.8365 H 1 <0> 0.0714 6 C4 -1.3237 -3.2830 0.2207 C.3 1 <0> 0.0792 7 H3 -0.8976 -4.2526 -0.0368 H 1 <0> 0.0780 8 C5 -0.7221 -2.7934 1.5416 C.3 1 <0> 0.0717 9 H4 -0.9015 -3.5346 2.3204 H 1 <0> 0.0710 10 C6 0.7852 -2.5930 1.3636 C.3 1 <0> 0.2311 11 H5 1.2526 -3.5473 1.1208 H 1 <0> 0.0781 12 O1 1.0191 -1.6644 0.3029 O.3 1 <0> -0.3781 13 O2 1.3445 -2.0830 2.5757 O.3 1 <0> -0.3470 14 C7 2.7726 -2.0327 2.5806 C.3 1 <0> 0.0396 15 H6 3.1440 -2.1521 1.5628 H 1 <0> 0.0839 16 C8 3.2335 -0.6839 3.1367 C.3 1 <0> 0.1184 17 H7 4.3172 -0.6062 3.0499 H 1 <0> 0.1159 18 C9 2.5760 0.4466 2.3425 C.3 1 <0> 0.0510 19 O3 3.0948 1.7029 2.7837 O.3 1 <0> -0.5684 20 O4 2.8572 -0.5817 4.5114 O.3 1 <0> -0.5435 21 C10 3.3196 -3.1600 3.4587 C.3 1 <0> 0.0729 22 H8 2.8797 -3.0917 4.4536 H 1 <0> 0.1169 23 C11 2.9631 -4.5109 2.8351 C.3 1 <0> 0.0776 24 H9 3.3170 -4.5401 1.8045 H 1 <0> 0.1021 25 C12 3.6280 -5.6331 3.6347 C.3 1 <0> 0.0479 26 O5 3.3918 -6.8845 2.9863 O.3 1 <0> -0.5675 27 O6 1.5450 -4.6862 2.8568 O.3 1 <0> -0.5439 28 O7 4.7403 -3.0408 3.5568 O.3 1 <0> -0.5383 29 O8 -1.3293 -1.5542 1.9127 O.3 1 <0> -0.5259 30 O9 -2.7413 -3.4042 0.3550 O.3 1 <0> -0.5494 31 O10 -1.6117 -1.0169 -0.5773 O.3 1 <0> -0.5296 32 O11 2.2677 -0.9514 -2.1860 O.3 1 <0> -0.5702 33 H10 0.3931 -1.3182 -2.9734 H 1 <0> 0.0629 34 H11 0.4620 -0.0687 -1.7076 H 1 <0> 0.0685 35 H12 2.7899 0.3175 1.2816 H 1 <0> 0.0565 36 H13 1.4979 0.4228 2.5013 H 1 <0> 0.0571 37 H14 2.7215 2.4664 2.3224 H 1 <0> 0.3798 38 H15 1.9042 -0.6426 4.6639 H 1 <0> 0.3741 39 H16 4.7011 -5.4511 3.6930 H 1 <0> 0.0647 40 H17 3.2088 -5.6602 4.6405 H 1 <0> 0.0505 41 H18 3.7856 -7.6427 3.4392 H 1 <0> 0.3823 42 H19 1.1604 -4.6710 3.7439 H 1 <0> 0.3771 43 H20 5.1989 -3.0927 2.7070 H 1 <0> 0.3770 44 H21 -0.9952 -1.1852 2.7418 H 1 <0> 0.3767 45 H22 -3.0196 -4.0303 1.0373 H 1 <0> 0.3861 46 H23 -2.5754 -1.0569 -0.5086 H 1 <0> 0.3844 47 H24 2.5504 -0.3010 -2.8434 H 1 <0> 0.3838 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 20 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 37 1 31 20 38 1 32 21 22 1 33 21 23 1 34 21 28 1 35 23 24 1 36 23 25 1 37 23 27 1 38 25 26 1 39 25 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC03830713 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1435 1.5780 0.1841 C.3 1 <0> -0.1534 2 C2 1.1566 0.0481 0.1856 C.3 1 <0> -0.1262 3 C3 1.6249 -0.4592 -1.1798 C.3 1 <0> -0.1204 4 C4 1.6381 -1.9892 -1.1783 C.3 1 <0> -0.1181 5 C5 2.1064 -2.4965 -2.5437 C.3 1 <0> -0.1441 6 C6 2.1195 -4.0264 -2.5422 C.3 1 <0> 0.1339 7 H1 1.1360 -4.3979 -2.2545 H 1 <0> 0.1099 8 C7 2.4618 -4.5271 -3.9218 C.2 1 <0> -0.1807 9 C8 3.4668 -5.3505 -4.0891 C.2 1 <0> -0.1418 10 C9 3.8091 -5.8513 -5.4686 C.3 1 <0> -0.0473 11 H2 3.1330 -5.4234 -6.2088 H 1 <0> 0.0978 12 C10 5.2816 -5.5181 -5.8190 C.3 1 <0> 0.1132 13 H3 5.9219 -5.6238 -4.9433 H 1 <0> 0.0737 14 C11 5.6200 -6.5928 -6.8819 C.3 1 <0> -0.2190 15 C12 4.9054 -7.8420 -6.3978 C.2 1 <0> 0.3763 16 O1 5.1958 -8.9826 -6.6680 O.2 1 <0> -0.4319 17 C13 3.7574 -7.3925 -5.5141 C.3 1 <0> -0.1326 18 H4 3.8794 -7.7992 -4.5102 H 1 <0> 0.1096 19 C14 2.4245 -7.8537 -6.1072 C.3 1 <0> -0.0812 20 C15 2.3350 -9.3562 -6.0335 C.2 1 <0> -0.1876 21 C16 1.2888 -9.9240 -5.4864 C.2 1 <0> -0.1312 22 C17 0.1019 -9.0874 -5.0835 C.3 1 <0> -0.1053 23 C18 -1.1656 -9.6598 -5.7213 C.3 1 <0> -0.0865 24 C19 -2.3706 -8.8104 -5.3122 C.3 1 <0> -0.1829 25 C20 -3.6190 -9.3742 -5.9404 C.2 1 <0> 0.4875 26 O2 -3.5513 -10.3637 -6.6495 O.co2 1 <0> -0.6993 27 O3 -4.6968 -8.8408 -5.7395 O.co2 1 <0> -0.7094 28 O4 5.3883 -4.2031 -6.3682 O.3 1 <0> -0.5536 29 O5 3.0966 -4.4935 -1.6099 O.3 1 <0> -0.5569 30 H5 2.1483 1.9498 -0.0165 H 1 <0> 0.0521 31 H6 0.4630 1.9348 -0.5890 H 1 <0> 0.0533 32 H7 0.8099 1.9395 1.1568 H 1 <0> 0.0523 33 H8 1.8372 -0.3087 0.9587 H 1 <0> 0.0602 34 H9 0.1518 -0.3237 0.3862 H 1 <0> 0.0615 35 H10 0.9444 -0.1024 -1.9529 H 1 <0> 0.0606 36 H11 2.6297 -0.0874 -1.3804 H 1 <0> 0.0589 37 H12 2.3186 -2.3459 -0.4052 H 1 <0> 0.0674 38 H13 0.6333 -2.3609 -0.9777 H 1 <0> 0.0627 39 H14 1.4258 -2.1397 -3.3168 H 1 <0> 0.0733 40 H15 3.1112 -2.1247 -2.7443 H 1 <0> 0.0652 41 H16 1.8785 -4.2072 -4.7725 H 1 <0> 0.1180 42 H17 4.0501 -5.6705 -3.2383 H 1 <0> 0.1187 43 H18 5.2429 -6.2932 -7.8597 H 1 <0> 0.1142 44 H19 6.6961 -6.7616 -6.9233 H 1 <0> 0.0938 45 H20 1.6034 -7.4127 -5.5421 H 1 <0> 0.0927 46 H21 2.3609 -7.5366 -7.1481 H 1 <0> 0.0696 47 H22 3.1333 -9.9650 -6.4317 H 1 <0> 0.1146 48 H23 1.2770 -10.9917 -5.3242 H 1 <0> 0.1080 49 H24 0.0002 -9.0999 -3.9984 H 1 <0> 0.0647 50 H25 0.2482 -8.0620 -5.4230 H 1 <0> 0.0685 51 H26 -1.0638 -9.6473 -6.8065 H 1 <0> 0.0585 52 H27 -1.3118 -10.6852 -5.3819 H 1 <0> 0.0589 53 H28 -2.4724 -8.8229 -4.2271 H 1 <0> 0.0550 54 H29 -2.2243 -7.7850 -5.6517 H 1 <0> 0.0541 55 H30 6.2905 -3.9473 -6.6039 H 1 <0> 0.3797 56 H31 3.9974 -4.2006 -1.8044 H 1 <0> 0.3713 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 2 41 20 47 1 42 21 22 1 43 21 48 1 44 22 23 1 45 22 49 1 46 22 50 1 47 23 24 1 48 23 51 1 49 23 52 1 50 24 25 1 51 24 53 1 52 24 54 1 53 25 26 2 54 25 27 1 55 28 55 1 56 29 56 1 @MOLECULE ZINC01530894 19 20 0 0 0 SMALL USER_CHARGES isochroman-3-one @ATOM 1 C1 -0.1636 4.2704 0.0480 C.ar 1 <0> -0.1094 2 C2 -1.3239 3.5185 0.0460 C.ar 1 <0> -0.1141 3 C3 -1.2507 2.1408 0.0314 C.ar 1 <0> -0.1040 4 C4 -0.0184 1.5021 0.0103 C.ar 1 <0> -0.1305 5 C5 1.1371 2.2534 0.0033 C.ar 1 <0> -0.0770 6 C6 1.0632 3.6377 0.0267 C.ar 1 <0> -0.1101 7 C7 2.5004 1.6078 -0.0361 C.3 1 <0> -0.1254 8 C8 2.3515 0.1263 0.2214 C.2 1 <0> 0.4935 9 O1 3.1235 -0.4738 0.9312 O.2 1 <0> -0.4428 10 O2 1.3128 -0.4956 -0.3814 O.3 1 <0> -0.3765 11 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1229 12 H1 -0.2168 5.3489 0.0666 H 1 <0> 0.1295 13 H2 -2.2861 4.0089 0.0584 H 1 <0> 0.1295 14 H3 -2.1583 1.5554 0.0338 H 1 <0> 0.1303 15 H4 1.9701 4.2241 0.0286 H 1 <0> 0.1301 16 H5 3.1353 2.0495 0.7319 H 1 <0> 0.1182 17 H6 2.9512 1.7641 -1.0162 H 1 <0> 0.1254 18 H7 -0.2424 -0.3722 0.9984 H 1 <0> 0.0870 19 H8 -0.7403 -0.3696 -0.7075 H 1 <0> 0.1234 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 10 1 18 10 11 1 19 11 18 1 20 11 19 1 @MOLECULE ZINC04537303 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8636 -0.1313 0.7401 C.3 1 <0> 0.0852 2 C2 -0.9882 -1.3743 0.5683 C.3 1 <0> 0.1039 3 H1 -0.2088 -1.3781 1.3303 H 1 <0> 0.0938 4 C3 -1.8509 -2.6305 0.7142 C.3 1 <0> 0.0906 5 H2 -2.6551 -2.6075 -0.0212 H 1 <0> 0.0754 6 C4 -0.9796 -3.8687 0.4814 C.3 1 <0> 0.0905 7 H3 -1.5989 -4.7644 0.5284 H 1 <0> 0.0650 8 C5 -0.3280 -3.7683 -0.9013 C.3 1 <0> 0.0549 9 H4 -1.1015 -3.7682 -1.6693 H 1 <0> 0.0749 10 C6 0.4759 -2.4681 -0.9847 C.3 1 <0> 0.2193 11 H5 0.9069 -2.3705 -1.9811 H 1 <0> 0.0983 12 O1 -0.3872 -1.3584 -0.7281 O.3 1 <0> -0.3695 13 O2 1.5231 -2.4921 -0.0127 O.3 1 <0> -0.3336 14 C7 2.7305 -1.8606 -0.4435 C.3 1 <0> 0.0373 15 H6 2.7227 -1.7640 -1.5292 H 1 <0> 0.0677 16 C8 2.8346 -0.4724 0.1913 C.3 1 <0> 0.0956 17 H7 3.7811 -0.0128 -0.0932 H 1 <0> 0.1090 18 C9 1.6766 0.4000 -0.2975 C.3 1 <0> 0.0328 19 O3 1.8627 1.7401 0.1625 O.3 1 <0> -0.5641 20 O4 2.7724 -0.5933 1.6138 O.3 1 <0> -0.5424 21 C10 3.9301 -2.7083 -0.0156 C.3 1 <0> 0.0849 22 H8 3.9380 -2.8049 1.0701 H 1 <0> 0.1168 23 C11 3.8261 -4.0965 -0.6504 C.3 1 <0> 0.0804 24 H9 3.8182 -3.9999 -1.7360 H 1 <0> 0.0961 25 C12 5.0257 -4.9442 -0.2224 C.3 1 <0> 0.0461 26 O5 4.9906 -6.1987 -0.9059 O.3 1 <0> -0.5662 27 O6 2.6187 -4.7280 -0.2196 O.3 1 <0> -0.5065 28 O7 5.1375 -2.0769 -0.4463 O.3 1 <0> -0.5426 29 O8 0.5430 -4.8834 -1.1008 O.3 1 <0> -0.5181 30 O9 0.0345 -3.9354 1.4859 O.3 1 <0> -0.5301 31 O10 -2.4078 -2.6774 2.0294 O.3 1 <0> -0.5443 32 O11 -1.0439 1.0384 0.6970 O.3 1 <0> -0.5655 33 H10 -2.5981 -0.0902 -0.0642 H 1 <0> 0.0507 34 H11 -2.3782 -0.1792 1.6999 H 1 <0> 0.0732 35 H12 1.6493 0.3904 -1.3871 H 1 <0> 0.0321 36 H13 0.7371 0.0090 0.0930 H 1 <0> 0.0993 37 H14 1.1309 2.3347 -0.0518 H 1 <0> 0.3764 38 H15 1.9552 -0.9952 1.9391 H 1 <0> 0.3746 39 H16 5.9484 -4.4203 -0.4720 H 1 <0> 0.0580 40 H17 4.9845 -5.1152 0.8533 H 1 <0> 0.0477 41 H18 5.7232 -6.7890 -0.6825 H 1 <0> 0.3797 42 H19 2.5570 -4.8468 0.7381 H 1 <0> 0.3676 43 H20 5.1992 -1.9580 -1.4040 H 1 <0> 0.3751 44 H21 0.9906 -4.8844 -1.9580 H 1 <0> 0.3811 45 H22 0.6242 -4.6968 1.3995 H 1 <0> 0.3824 46 H23 -2.9672 -3.4491 2.1924 H 1 <0> 0.3847 47 H24 -1.5213 1.8601 0.8757 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 20 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 37 1 31 20 38 1 32 21 22 1 33 21 23 1 34 21 28 1 35 23 24 1 36 23 25 1 37 23 27 1 38 25 26 1 39 25 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC00968250 22 23 0 0 0 SMALL USER_CHARGES biphenyl @ATOM 1 C1 -1.2365 3.1339 0.0303 C.ar 1 <0> -0.1189 2 C2 -1.2164 1.7509 0.0173 C.ar 1 <0> -0.1174 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1116 4 C4 1.1837 1.7901 0.0004 C.ar 1 <0> -0.0472 5 C5 1.1575 3.1832 0.0081 C.ar 1 <0> -0.1115 6 C6 -0.0519 3.8480 0.0233 C.ar 1 <0> -0.1174 7 C7 2.4810 1.0698 -0.0154 C.ar 1 <0> -0.0472 8 C8 2.5073 -0.3233 -0.0169 C.ar 1 <0> -0.1115 9 C9 3.7167 -0.9881 -0.0365 C.ar 1 <0> -0.1174 10 C10 4.9013 -0.2739 -0.0440 C.ar 1 <0> -0.1189 11 C11 4.8811 1.1091 -0.0373 C.ar 1 <0> -0.1174 12 C12 3.6774 1.7842 -0.0230 C.ar 1 <0> -0.1115 13 H1 -2.1807 3.6581 0.0415 H 1 <0> 0.1235 14 H2 -2.1443 1.1982 0.0183 H 1 <0> 0.1250 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1252 16 H4 2.0818 3.7418 0.0020 H 1 <0> 0.1252 17 H5 -0.0735 4.9278 0.0294 H 1 <0> 0.1250 18 H6 1.5830 -0.8818 -0.0070 H 1 <0> 0.1252 19 H7 3.7382 -2.0678 -0.0422 H 1 <0> 0.1249 20 H8 5.8455 -0.7982 -0.0548 H 1 <0> 0.1235 21 H9 5.8090 1.6618 -0.0428 H 1 <0> 0.1249 22 H10 3.6627 2.8640 -0.0174 H 1 <0> 0.1252 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 22 1 @MOLECULE ZINC00968254 18 18 0 0 0 SMALL USER_CHARGES p-xylene @ATOM 1 C1 1.1505 3.5924 0.0099 C.3 1 <0> -0.1157 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0936 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1181 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1181 5 C5 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0935 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1181 7 C7 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1181 8 C8 1.2289 -2.1857 -0.0219 C.3 1 <0> -0.1158 9 H1 1.1552 3.9504 1.0394 H 1 <0> 0.0702 10 H2 2.0306 3.9704 -0.5103 H 1 <0> 0.0661 11 H3 0.2509 3.9462 -0.4937 H 1 <0> 0.0661 12 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1216 13 H5 -0.9258 -0.5567 0.0079 H 1 <0> 0.1215 14 H6 3.3386 -0.4987 -0.0327 H 1 <0> 0.1216 15 H7 3.3052 1.9634 -0.0188 H 1 <0> 0.1215 16 H8 1.2236 -2.5435 -1.0515 H 1 <0> 0.0702 17 H9 2.1288 -2.5396 0.4811 H 1 <0> 0.0661 18 H10 0.3491 -2.5639 0.4987 H 1 <0> 0.0661 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE ZINC04537305 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8503 -1.0365 -2.0249 C.3 1 <0> 0.0899 2 C2 0.5198 -2.0907 -0.9664 C.3 1 <0> 0.1170 3 H1 0.9837 -3.0383 -1.2399 H 1 <0> 0.0756 4 C3 -0.9981 -2.2709 -0.8820 C.3 1 <0> 0.0908 5 H2 -1.4661 -1.3146 -0.6485 H 1 <0> 0.0844 6 C4 -1.3237 -3.2830 0.2207 C.3 1 <0> 0.0830 7 H3 -0.8976 -4.2526 -0.0368 H 1 <0> 0.0817 8 C5 -0.7221 -2.7934 1.5416 C.3 1 <0> 0.0662 9 H4 -0.9015 -3.5346 2.3204 H 1 <0> 0.0797 10 C6 0.7852 -2.5930 1.3636 C.3 1 <0> 0.2283 11 H5 1.2526 -3.5473 1.1208 H 1 <0> 0.0844 12 O1 1.0191 -1.6644 0.3029 O.3 1 <0> -0.3825 13 O2 1.3445 -2.0830 2.5757 O.3 1 <0> -0.3473 14 C7 2.7726 -2.0327 2.5806 C.3 1 <0> 0.0384 15 H6 3.1440 -2.1521 1.5628 H 1 <0> 0.0855 16 C8 3.2335 -0.6839 3.1367 C.3 1 <0> 0.1183 17 H7 4.3172 -0.6062 3.0499 H 1 <0> 0.1172 18 C9 2.5760 0.4466 2.3425 C.3 1 <0> 0.0500 19 O3 3.0948 1.7029 2.7837 O.3 1 <0> -0.5674 20 O4 2.8572 -0.5817 4.5114 O.3 1 <0> -0.5427 21 C10 3.3196 -3.1600 3.4587 C.3 1 <0> 0.0732 22 H8 2.8797 -3.0917 4.4536 H 1 <0> 0.1173 23 C11 2.9631 -4.5109 2.8351 C.3 1 <0> 0.0769 24 H9 3.3170 -4.5401 1.8045 H 1 <0> 0.1028 25 C12 3.6280 -5.6331 3.6347 C.3 1 <0> 0.0481 26 O5 3.3918 -6.8845 2.9863 O.3 1 <0> -0.5672 27 O6 1.5450 -4.6862 2.8568 O.3 1 <0> -0.5443 28 O7 4.7403 -3.0408 3.5568 O.3 1 <0> -0.5380 29 O8 -1.3293 -1.5542 1.9127 O.3 1 <0> -0.5418 30 O9 -2.7413 -3.4042 0.3550 O.3 1 <0> -0.5492 31 O10 -1.4923 -2.7513 -2.1338 O.3 1 <0> -0.5577 32 O11 2.2677 -0.9514 -2.1860 O.3 1 <0> -0.5686 33 H10 0.3931 -1.3182 -2.9734 H 1 <0> 0.0760 34 H11 0.4620 -0.0687 -1.7076 H 1 <0> 0.0559 35 H12 2.7899 0.3175 1.2816 H 1 <0> 0.0572 36 H13 1.4979 0.4228 2.5013 H 1 <0> 0.0557 37 H14 2.7215 2.4664 2.3224 H 1 <0> 0.3798 38 H15 1.9042 -0.6426 4.6639 H 1 <0> 0.3739 39 H16 4.7011 -5.4511 3.6930 H 1 <0> 0.0648 40 H17 3.2088 -5.6602 4.6405 H 1 <0> 0.0505 41 H18 3.7856 -7.6427 3.4392 H 1 <0> 0.3825 42 H19 1.1604 -4.6710 3.7439 H 1 <0> 0.3772 43 H20 5.1989 -3.0927 2.7070 H 1 <0> 0.3775 44 H21 -0.9952 -1.1852 2.7418 H 1 <0> 0.3837 45 H22 -3.0196 -4.0303 1.0373 H 1 <0> 0.3863 46 H23 -2.4493 -2.8886 -2.1523 H 1 <0> 0.3932 47 H24 2.5504 -0.3010 -2.8434 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 20 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 37 1 31 20 38 1 32 21 22 1 33 21 23 1 34 21 28 1 35 23 24 1 36 23 25 1 37 23 27 1 38 25 26 1 39 25 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC00001360 40 42 0 0 0 SMALL USER_CHARGES 3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one @ATOM 1 C1 1.1706 2.0890 0.0021 C.ar 1 <0> -0.0986 2 C2 2.3774 1.4139 -0.0126 C.ar 1 <0> -0.1231 3 C3 2.3989 0.0317 -0.0207 C.ar 1 <0> -0.0709 4 C4 1.2139 -0.6788 -0.0132 C.ar 1 <0> -0.1455 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1099 6 C6 -0.0167 1.3833 0.0096 C.ar 1 <0> -0.1469 7 O1 -1.1648 -0.7006 0.0099 O.3 1 <0> -0.4993 8 C7 3.7158 -0.7008 -0.0372 C.3 1 <0> -0.0741 9 C8 4.1477 -0.9409 -1.4852 C.3 1 <0> -0.1137 10 H1 4.1664 -0.0033 -2.0408 H 1 <0> 0.1073 11 C9 3.2153 -1.9628 -2.1704 C.3 1 <0> 0.0581 12 O2 4.1112 -2.8582 -2.9020 O.3 1 <0> -0.3524 13 C10 5.2651 -2.9605 -2.2174 C.2 1 <0> 0.4830 14 O3 5.9696 -3.9403 -2.1573 O.2 1 <0> -0.4292 15 C11 5.5276 -1.6332 -1.5357 C.3 1 <0> -0.1446 16 H2 5.9099 -1.7928 -0.5275 H 1 <0> 0.1181 17 C12 6.5136 -0.7983 -2.3554 C.3 1 <0> -0.0614 18 C13 7.8812 -1.4278 -2.2893 C.ar 1 <0> -0.0785 19 C14 8.7641 -1.0586 -1.2911 C.ar 1 <0> -0.1217 20 C15 10.0177 -1.6378 -1.2249 C.ar 1 <0> -0.1028 21 C16 10.3952 -2.5797 -2.1626 C.ar 1 <0> -0.1447 22 C17 9.5132 -2.9479 -3.1680 C.ar 1 <0> 0.1104 23 C18 8.2537 -2.3690 -3.2291 C.ar 1 <0> -0.1259 24 O4 9.8820 -3.8744 -4.0912 O.3 1 <0> -0.4976 25 H3 1.1565 3.1689 0.0080 H 1 <0> 0.1287 26 H4 3.3047 1.9675 -0.0185 H 1 <0> 0.1267 27 H5 1.2312 -1.7587 -0.0195 H 1 <0> 0.1281 28 H6 -0.9590 1.9110 0.0170 H 1 <0> 0.1290 29 H7 -1.5113 -0.8975 -0.8712 H 1 <0> 0.3926 30 H8 4.4708 -0.1024 0.4727 H 1 <0> 0.0891 31 H9 3.6056 -1.6579 0.4726 H 1 <0> 0.0805 32 H10 2.6505 -2.5203 -1.4233 H 1 <0> 0.0861 33 H11 2.5380 -1.4558 -2.8576 H 1 <0> 0.1123 34 H12 6.1815 -0.7588 -3.3928 H 1 <0> 0.0816 35 H13 6.5588 0.2124 -1.9497 H 1 <0> 0.0945 36 H14 8.4725 -0.3195 -0.5596 H 1 <0> 0.1256 37 H15 10.7040 -1.3508 -0.4420 H 1 <0> 0.1281 38 H16 11.3759 -3.0291 -2.1127 H 1 <0> 0.1285 39 H17 7.5651 -2.6543 -4.0107 H 1 <0> 0.1227 40 H18 10.3087 -3.5010 -4.8745 H 1 <0> 0.3902 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 15 1 19 9 11 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 13 1 24 13 14 2 25 13 15 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 34 1 30 17 35 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 36 1 35 20 21 ar 36 20 37 1 37 21 22 ar 38 21 38 1 39 22 23 ar 40 22 24 1 41 23 39 1 42 24 40 1 @MOLECULE ZINC01565280 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1574 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1014 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.7168 4 P1 0.8773 -2.0258 -1.5102 P.3 1 <0> 2.3910 5 S1 1.4488 -2.9211 0.0210 S.2 1 <0> -1.2457 6 O2 -0.5170 -2.6557 -2.0113 O.3 1 <0> -0.8234 7 O3 1.9844 -2.1832 -2.6686 O.3 1 <0> -0.7169 8 C3 2.6183 -3.4266 -2.9755 C.3 1 <0> 0.1015 9 C4 3.6117 -3.2234 -4.1213 C.3 1 <0> -0.1574 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0732 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0681 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0881 13 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0947 14 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0720 15 H6 -0.8744 -2.2372 -2.8065 H 1 <0> 0.4314 16 H7 3.1482 -3.7912 -2.0956 H 1 <0> 0.0947 17 H8 1.8642 -4.1551 -3.2733 H 1 <0> 0.0720 18 H9 3.0818 -2.8587 -5.0012 H 1 <0> 0.0681 19 H10 4.3658 -2.4949 -3.8235 H 1 <0> 0.0732 20 H11 4.0952 -4.1718 -4.3554 H 1 <0> 0.0881 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 7 1 12 6 15 1 13 7 8 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE ZINC00968270 18 18 0 0 0 SMALL USER_CHARGES ethylbenzene @ATOM 1 C1 0.0228 -0.5218 1.4416 C.3 1 <0> -0.1474 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0873 3 C3 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0829 4 C4 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1199 5 C5 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1180 6 C6 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1266 7 C7 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1180 8 C8 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1199 9 H1 0.0375 -1.6116 1.4356 H 1 <0> 0.0589 10 H2 0.9126 -0.1491 1.9490 H 1 <0> 0.0556 11 H3 -0.8671 -0.1733 1.9659 H 1 <0> 0.0556 12 H4 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0718 13 H5 0.8920 -0.3525 -0.5222 H 1 <0> 0.0718 14 H6 -2.1527 1.6249 0.0211 H 1 <0> 0.1208 15 H7 -2.1860 4.0870 0.0437 H 1 <0> 0.1218 16 H8 -0.0705 5.3471 0.0311 H 1 <0> 0.1212 17 H9 2.0784 4.1450 0.0041 H 1 <0> 0.1218 18 H10 2.1118 1.6830 -0.0091 H 1 <0> 0.1208 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 14 1 12 5 6 ar 13 5 15 1 14 6 7 ar 15 6 16 1 16 7 8 ar 17 7 17 1 18 8 18 1 @MOLECULE ZINC04537310 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8635 -0.1312 0.7406 C.3 1 <0> 0.0837 2 C2 -0.9881 -1.3742 0.5689 C.3 1 <0> 0.1089 3 H1 -0.2085 -1.3779 1.3308 H 1 <0> 0.0952 4 C3 -1.8508 -2.6304 0.7152 C.3 1 <0> 0.0850 5 H2 -2.2744 -2.6665 1.7188 H 1 <0> 0.0812 6 C4 -0.9795 -3.8686 0.4825 C.3 1 <0> 0.0932 7 H3 -1.5988 -4.7644 0.5298 H 1 <0> 0.0647 8 C5 -0.3282 -3.7685 -0.9003 C.3 1 <0> 0.0585 9 H4 -1.1017 -3.7686 -1.6682 H 1 <0> 0.0795 10 C6 0.4757 -2.4683 -0.9841 C.3 1 <0> 0.2226 11 H5 0.9066 -2.3710 -1.9806 H 1 <0> 0.0950 12 O1 -0.3873 -1.3586 -0.7276 O.3 1 <0> -0.3646 13 O2 1.5232 -2.4921 -0.0123 O.3 1 <0> -0.3379 14 C7 2.7304 -1.8607 -0.4434 C.3 1 <0> 0.0377 15 H6 2.7223 -1.7641 -1.5291 H 1 <0> 0.0675 16 C8 2.8346 -0.4724 0.1913 C.3 1 <0> 0.0955 17 H7 3.7811 -0.0129 -0.0933 H 1 <0> 0.1090 18 C9 1.6766 0.4000 -0.2975 C.3 1 <0> 0.0331 19 O3 1.8627 1.7401 0.1625 O.3 1 <0> -0.5646 20 O4 2.7724 -0.5932 1.6138 O.3 1 <0> -0.5422 21 C10 3.9302 -2.7083 -0.0156 C.3 1 <0> 0.0851 22 H8 3.9383 -2.8048 1.0700 H 1 <0> 0.1164 23 C11 3.8260 -4.0965 -0.6503 C.3 1 <0> 0.0802 24 H9 3.8180 -4.0000 -1.7360 H 1 <0> 0.0961 25 C12 5.0258 -4.9442 -0.2226 C.3 1 <0> 0.0462 26 O5 4.9906 -6.1987 -0.9060 O.3 1 <0> -0.5660 27 O6 2.6188 -4.7280 -0.2193 O.3 1 <0> -0.5054 28 O7 5.1374 -2.0768 -0.4467 O.3 1 <0> -0.5430 29 O8 0.5429 -4.8837 -1.0997 O.3 1 <0> -0.5223 30 O9 0.0347 -3.9351 1.4869 O.3 1 <0> -0.5397 31 O10 -2.9061 -2.5998 -0.2478 O.3 1 <0> -0.5469 32 O11 -1.0436 1.0384 0.6983 O.3 1 <0> -0.5666 33 H10 -2.5974 -0.0897 -0.0641 H 1 <0> 0.0640 34 H11 -2.3786 -0.1793 1.7000 H 1 <0> 0.0609 35 H12 1.6493 0.3904 -1.3871 H 1 <0> 0.0327 36 H13 0.7371 0.0090 0.0930 H 1 <0> 0.0989 37 H14 1.1309 2.3347 -0.0518 H 1 <0> 0.3766 38 H15 1.9553 -0.9951 1.9392 H 1 <0> 0.3731 39 H16 5.9484 -4.4202 -0.4724 H 1 <0> 0.0579 40 H17 4.9849 -5.1151 0.8531 H 1 <0> 0.0474 41 H18 5.7233 -6.7889 -0.6827 H 1 <0> 0.3796 42 H19 2.5573 -4.8468 0.7384 H 1 <0> 0.3666 43 H20 5.1989 -1.9580 -1.4044 H 1 <0> 0.3753 44 H21 0.9903 -4.8849 -1.9570 H 1 <0> 0.3802 45 H22 0.6245 -4.6966 1.4005 H 1 <0> 0.3883 46 H23 -3.4934 -3.3671 -0.2122 H 1 <0> 0.3818 47 H24 -1.5210 1.8601 0.8770 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 20 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 37 1 31 20 38 1 32 21 22 1 33 21 23 1 34 21 28 1 35 23 24 1 36 23 25 1 37 23 27 1 38 25 26 1 39 25 39 1 40 25 40 1 41 26 41 1 42 27 42 1 43 28 43 1 44 29 44 1 45 30 45 1 46 31 46 1 47 32 47 1 @MOLECULE ZINC00968281 18 18 0 0 0 SMALL USER_CHARGES m-xylene @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1165 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0833 3 C3 0.0007 1.8056 2.4053 C.ar 1 <0> -0.1286 4 C4 -0.6462 2.2518 3.5425 C.ar 1 <0> -0.1127 5 C5 -2.0120 2.4642 3.5223 C.ar 1 <0> -0.1286 6 C6 -2.7309 2.2300 2.3651 C.ar 1 <0> -0.0833 7 C7 -2.0831 1.7892 1.2262 C.ar 1 <0> -0.1236 8 C8 -4.2199 2.4610 2.3432 C.3 1 <0> -0.1165 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0710 10 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0667 11 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0664 12 H4 1.0678 1.6400 2.4209 H 1 <0> 0.1209 13 H5 -0.0846 2.4348 4.4466 H 1 <0> 0.1222 14 H6 -2.5175 2.8128 4.4108 H 1 <0> 0.1210 15 H7 -2.6440 1.6108 0.3207 H 1 <0> 0.1210 16 H8 -4.4237 3.4893 2.0447 H 1 <0> 0.0709 17 H9 -4.6833 1.7775 1.6317 H 1 <0> 0.0664 18 H10 -4.6298 2.2833 3.3375 H 1 <0> 0.0667 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 8 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE ZINC13480131 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3797 0.0096 C.ar 1 <0> -0.1495 2 C2 1.1737 2.0838 0.0020 C.ar 1 <0> -0.0940 3 C3 2.3798 1.4147 -0.0135 C.ar 1 <0> -0.1500 4 C4 2.4068 0.0213 -0.0213 C.ar 1 <0> 0.1496 5 C5 1.2046 -0.6744 -0.0131 C.ar 1 <0> -0.1304 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0662 7 C7 1.5628 -2.1426 -0.0245 C.3 1 <0> -0.0591 8 H1 1.1690 -2.6248 -0.9192 H 1 <0> 0.1228 9 C8 3.0766 -2.1519 -0.0396 C.2 1 <0> 0.5298 10 O1 3.7910 -3.1320 -0.0516 O.2 1 <0> -0.4542 11 N1 3.4800 -0.8702 -0.0367 N.am 1 <0> -0.6747 12 C9 1.0321 -2.8337 1.2331 C.3 1 <0> -0.1613 13 C10 1.2936 -4.3150 1.1406 C.2 1 <0> 0.4875 14 O2 1.8528 -4.7752 0.1598 O.co2 1 <0> -0.6719 15 O3 0.9462 -5.0531 2.0467 O.co2 1 <0> -0.7077 16 H2 -0.9583 1.9083 0.0260 H 1 <0> 0.1241 17 H3 1.1588 3.1637 0.0080 H 1 <0> 0.1241 18 H4 3.3050 1.9717 -0.0201 H 1 <0> 0.1204 19 H5 -0.9254 -0.5574 0.0083 H 1 <0> 0.1268 20 H6 4.4105 -0.5962 -0.0445 H 1 <0> 0.4038 21 H7 1.5372 -2.4296 2.1104 H 1 <0> 0.0584 22 H8 -0.0404 -2.6588 1.3186 H 1 <0> 0.0717 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 am 18 11 20 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 14 2 23 13 15 1 @MOLECULE ZINC01529498 37 36 0 0 0 SMALL USER_CHARGES dodecanoic acid @ATOM 1 C1 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1534 2 C2 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1262 3 C3 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1210 4 C4 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1211 5 C5 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1201 6 C6 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1206 7 C7 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1193 8 C8 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1195 9 C9 2.7554 5.0768 0.0030 C.3 1 <0> -0.1199 10 C10 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 11 C11 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 12 C12 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 13 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 14 H1 9.8783 13.3303 -0.0207 H 1 <0> 0.0519 15 H2 8.3295 13.3948 -0.8956 H 1 <0> 0.0529 16 H3 8.3465 13.3853 0.8843 H 1 <0> 0.0529 17 H4 9.2858 11.0905 0.8630 H 1 <0> 0.0601 18 H5 9.2688 11.1001 -0.9169 H 1 <0> 0.0601 19 H6 6.8090 11.4123 -0.8917 H 1 <0> 0.0601 20 H7 6.8260 11.4027 0.8882 H 1 <0> 0.0601 21 H8 7.7653 9.1080 0.8669 H 1 <0> 0.0602 22 H9 7.7483 9.1175 -0.9130 H 1 <0> 0.0602 23 H10 5.2886 9.4297 -0.8878 H 1 <0> 0.0596 24 H11 5.3056 9.4201 0.8920 H 1 <0> 0.0596 25 H12 6.2449 7.1254 0.8707 H 1 <0> 0.0600 26 H13 6.2279 7.1350 -0.9091 H 1 <0> 0.0600 27 H14 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 28 H15 3.7851 7.4376 0.8959 H 1 <0> 0.0587 29 H16 4.7244 5.1428 0.8746 H 1 <0> 0.0596 30 H17 4.7074 5.1524 -0.9053 H 1 <0> 0.0596 31 H18 2.2476 5.4646 -0.8801 H 1 <0> 0.0554 32 H19 2.2646 5.4550 0.8998 H 1 <0> 0.0554 33 H20 3.2039 3.1603 0.8785 H 1 <0> 0.0583 34 H21 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 35 H22 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 36 H23 0.7441 3.4725 0.9036 H 1 <0> 0.0612 37 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 1 18 6 25 1 19 6 26 1 20 7 8 1 21 7 27 1 22 7 28 1 23 8 9 1 24 8 29 1 25 8 30 1 26 9 10 1 27 9 31 1 28 9 32 1 29 10 11 1 30 10 33 1 31 10 34 1 32 11 12 1 33 11 35 1 34 11 36 1 35 12 13 2 36 12 37 1 @MOLECULE ZINC59207354 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3629 0.0095 C.ar 1 <0> -0.1426 2 C2 1.1700 2.0829 0.0021 C.ar 1 <0> -0.1022 3 C3 2.3850 1.4337 -0.0130 C.ar 1 <0> -0.1268 4 C4 2.4255 0.0427 -0.0209 C.ar 1 <0> 0.0937 5 C5 1.2208 -0.6799 -0.0133 C.ar 1 <0> -0.0855 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0690 7 C7 1.6012 -2.1028 -0.0251 C.2 1 <0> -0.0928 8 C8 2.9592 -2.1416 -0.0385 C.2 1 <0> 0.1111 9 N1 3.4559 -0.8727 -0.0361 N.pl3 1 <0> -0.5866 10 H1 4.3990 -0.6461 -0.0440 H 1 <0> 0.4198 11 C9 0.6857 -3.2605 -0.0227 C.2 1 <0> 0.1239 12 N2 0.9760 -4.5486 -0.0274 N.2 1 <0> -0.4347 13 C10 -0.0297 -5.4262 -0.0232 C.2 1 <0> -0.0091 14 C11 -1.3245 -4.9476 -0.0141 C.2 1 <0> -0.2298 15 S1 -1.0977 -3.2802 -0.0049 S.3 1 <0> 0.0623 16 C12 0.2355 -6.8701 -0.0286 C.2 1 <0> 0.5476 17 O1 1.3888 -7.2805 -0.0366 O.co2 1 <0> -0.6675 18 O2 -0.6965 -7.6636 -0.0250 O.co2 1 <0> -0.6857 19 H2 -0.9611 1.8863 0.0259 H 1 <0> 0.1234 20 H3 1.1405 3.1624 0.0078 H 1 <0> 0.1244 21 H4 3.3031 2.0025 -0.0191 H 1 <0> 0.1205 22 H5 -0.9248 -0.5585 0.0083 H 1 <0> 0.1236 23 H6 3.5551 -3.0423 -0.0489 H 1 <0> 0.1869 24 H7 -2.2504 -5.5036 -0.0099 H 1 <0> 0.1953 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 23 1 17 9 10 1 18 11 15 1 19 11 12 2 20 12 13 1 21 13 14 2 22 13 16 1 23 14 15 1 24 14 24 1 25 16 17 2 26 16 18 1 @MOLECULE ZINC01530534 18 18 0 0 0 SMALL USER_CHARGES 4-methylbenzenesulfonic acid @ATOM 1 C1 1.1505 3.5924 0.0099 C.3 1 <0> -0.1120 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0682 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1514 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0293 5 C5 1.2084 -0.6789 -0.0132 C.ar 1 <0> -0.6662 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.0293 7 C7 2.3773 1.4107 -0.0145 C.ar 1 <0> -0.1514 8 S1 1.2323 -2.4407 -0.0217 S.o2 1 <0> 2.6995 9 O1 2.4885 -2.8324 0.5148 O.2 1 <0> -1.0576 10 O2 -0.0018 -2.8663 0.5395 O.2 1 <0> -1.0576 11 H1 1.1552 3.9504 1.0394 H 1 <0> 0.0681 12 H2 2.0306 3.9704 -0.5103 H 1 <0> 0.0641 13 H3 0.2509 3.9462 -0.4937 H 1 <0> 0.0641 14 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1194 15 H5 -0.9258 -0.5567 0.0083 H 1 <0> 0.1332 16 H6 3.3386 -0.4987 -0.0324 H 1 <0> 0.1332 17 H7 3.3052 1.9634 -0.0205 H 1 <0> 0.1194 18 O3 1.2240 -2.8838 -1.4777 O.3 1 <0> -1.0782 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 9 2 17 8 10 2 18 8 18 1 @MOLECULE ZINC01530488 19 18 0 0 0 SMALL USER_CHARGES diethyl hydrogen phosphate @ATOM 1 C1 2.8684 0.9056 3.6278 C.3 1 <0> -0.1533 2 C2 1.8781 1.5122 2.6317 C.3 1 <0> 0.1275 3 O1 2.2685 1.1664 1.3013 O.3 1 <0> -0.7657 4 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.2316 5 O2 1.3138 3.1113 0.0062 O.2 1 <0> -1.0955 6 O3 2.2434 1.1805 -1.3277 O.3 1 <0> -0.7657 7 C3 1.8277 1.5406 -2.6466 C.3 1 <0> 0.1275 8 C4 2.7988 0.9447 -3.6679 C.3 1 <0> -0.1533 9 H1 2.8729 -0.1792 3.5208 H 1 <0> 0.0583 10 H2 3.8673 1.2943 3.4296 H 1 <0> 0.0574 11 H3 2.5706 1.1693 4.6426 H 1 <0> 0.0640 12 H4 1.8736 2.5969 2.7388 H 1 <0> 0.0509 13 H5 0.8793 1.1234 2.8299 H 1 <0> 0.0510 14 H6 0.8252 1.1538 -2.8298 H 1 <0> 0.0510 15 H7 1.8213 2.6264 -2.7419 H 1 <0> 0.0510 16 H8 3.8012 1.3315 -3.4846 H 1 <0> 0.0574 17 H9 2.8052 -0.1411 -3.5726 H 1 <0> 0.0584 18 H10 2.4817 1.2193 -4.6739 H 1 <0> 0.0640 19 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1164 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 19 1 12 6 7 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE ZINC22200090 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> 0.0180 2 N1 0.0021 -0.0041 0.0020 N.3 1 <0> -0.5392 3 C2 0.7062 -0.5275 1.1802 C.3 1 <0> 0.0590 4 C3 -0.0853 -0.1811 2.4430 C.3 1 <0> -0.1170 5 C4 0.6480 -0.7263 3.6701 C.3 1 <0> 0.0579 6 O1 -0.0912 -0.4028 4.8495 O.3 1 <0> -0.2972 7 C5 0.4268 -0.8178 6.0359 C.ar 1 <0> 0.1481 8 C6 1.6245 -1.5167 6.0642 C.ar 1 <0> -0.1875 9 C7 2.1495 -1.9377 7.2707 C.ar 1 <0> -0.0630 10 C8 1.4816 -1.6629 8.4510 C.ar 1 <0> -0.0643 11 C9 0.2868 -0.9660 8.4258 C.ar 1 <0> -0.0632 12 C10 -0.2392 -0.5379 7.2211 C.ar 1 <0> -0.0611 13 Cl1 -1.7349 0.3428 7.1900 Cl 1 <0> -0.0410 14 Cl2 2.1436 -2.1938 9.9654 Cl 1 <0> -0.0559 15 C11 0.5996 -0.5156 -1.2387 C.3 1 <0> 0.1634 16 C12 -0.2657 -0.1709 -2.3785 C.1 1 <0> -0.1881 17 C13 -0.9558 0.1041 -3.2876 C.1 1 <0> -0.1880 18 H1 1.0047 1.8421 0.0024 H 1 <0> 0.0298 19 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.0713 20 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.0751 21 H4 0.8004 -1.6101 1.0960 H 1 <0> 0.0820 22 H5 1.6983 -0.0800 1.2392 H 1 <0> 0.0418 23 H6 -0.1795 0.9015 2.5272 H 1 <0> 0.0781 24 H7 -1.0775 -0.6287 2.3841 H 1 <0> 0.0870 25 H8 0.7422 -1.8090 3.5859 H 1 <0> 0.0687 26 H9 1.6402 -0.2788 3.7290 H 1 <0> 0.0663 27 H10 2.1463 -1.7319 5.1434 H 1 <0> 0.1468 28 H11 3.0820 -2.4822 7.2926 H 1 <0> 0.1437 29 H12 -0.2333 -0.7528 9.3481 H 1 <0> 0.1512 30 H13 1.5829 -0.0671 -1.3803 H 1 <0> 0.0598 31 H14 0.7003 -1.5990 -1.1736 H 1 <0> 0.0989 32 H15 -1.5731 0.3500 -4.1006 H 1 <0> 0.2185 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 15 1 7 3 4 1 8 3 21 1 9 3 22 1 10 4 5 1 11 4 23 1 12 4 24 1 13 5 6 1 14 5 25 1 15 5 26 1 16 6 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 27 1 21 9 10 ar 22 9 28 1 23 10 11 ar 24 10 14 1 25 11 12 ar 26 11 29 1 27 12 13 1 28 15 16 1 29 15 30 1 30 15 31 1 31 16 17 3 32 17 32 1 @MOLECULE ZINC03830679 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0891 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1143 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0777 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0901 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0859 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0818 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0821 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0574 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0767 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2356 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0630 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3806 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5423 14 O3 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5403 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5482 16 O5 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5570 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5686 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0768 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3968 21 H9 -1.1142 -2.3060 3.2147 H 1 <0> 0.3879 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3865 23 H11 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3933 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3845 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC08221225 98 99 0 0 0 SMALL USER_CHARGES (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol @ATOM 1 C1 4.2362 4.6918 1.8822 C.3 1 <0> -0.1441 2 C2 4.5258 5.8850 1.0083 C.2 1 <0> -0.1043 3 C3 3.7099 6.1302 -0.0032 C.2 1 <0> -0.0943 4 C4 3.8792 7.2835 -0.9490 C.3 1 <0> -0.0137 5 C5 5.2940 7.8514 -0.8415 C.3 1 <0> -0.1013 6 C6 5.6180 8.0862 0.6389 C.3 1 <0> 0.1159 7 H1 4.8752 8.7363 1.1243 H 1 <0> 0.0555 8 C7 5.7242 6.7277 1.3349 C.3 1 <0> -0.1124 9 O1 6.8604 8.7828 0.7538 O.3 1 <0> -0.6018 10 C8 3.6287 6.8062 -2.3809 C.3 1 <0> -0.1385 11 C9 2.8703 8.3791 -0.5987 C.3 1 <0> -0.1427 12 C10 2.6170 5.2511 -0.2093 C.2 1 <0> -0.0967 13 C11 2.8394 3.9247 -0.4044 C.2 1 <0> -0.1192 14 C12 1.7601 3.0615 -0.6621 C.2 1 <0> -0.0794 15 C13 1.9834 1.7293 -0.8581 C.2 1 <0> -0.1248 16 C14 0.9073 0.8686 -1.1150 C.2 1 <0> -0.1198 17 C15 1.1325 -0.4753 -1.3127 C.2 1 <0> -0.1182 18 C16 0.0577 -1.3350 -1.5693 C.2 1 <0> -0.0836 19 C17 0.2831 -2.6799 -1.7671 C.2 1 <0> -0.1224 20 C18 -0.7913 -3.5392 -2.0236 C.2 1 <0> -0.1224 21 C19 -0.5659 -4.8841 -2.2214 C.2 1 <0> -0.1183 22 C20 -1.6407 -5.7438 -2.4780 C.2 1 <0> -0.1265 23 C21 -1.4154 -7.0877 -2.6757 C.2 1 <0> -0.0831 24 C22 -0.0119 -7.6332 -2.6159 C.3 1 <0> -0.1293 25 C23 -2.4916 -7.9484 -2.9326 C.2 1 <0> -0.1164 26 C24 -2.2683 -9.2806 -3.1286 C.2 1 <0> -0.1183 27 C25 -3.3475 -10.1438 -3.3863 C.2 1 <0> -0.1316 28 C26 -3.1252 -11.4702 -3.5814 C.2 1 <0> -0.0758 29 C27 -1.7217 -12.0158 -3.5215 C.3 1 <0> -0.1306 30 C28 -4.2135 -12.3407 -3.8412 C.2 1 <0> -0.1296 31 C29 -3.9948 -13.6452 -4.0331 C.2 1 <0> -0.1250 32 C30 -5.1518 -14.5705 -4.3093 C.3 1 <0> -0.0141 33 H2 -6.0884 -13.9938 -4.3259 H 1 <0> 0.0861 34 C31 -4.9662 -15.2115 -5.6534 C.2 1 <0> -0.0962 35 C32 -5.1891 -16.4631 -5.8971 C.2 1 <0> -0.1538 36 C33 -5.6546 -17.4503 -4.8671 C.3 1 <0> 0.1459 37 H3 -4.8233 -18.1126 -4.5836 H 1 <0> 0.0598 38 C34 -6.2230 -16.7150 -3.6514 C.3 1 <0> -0.1404 39 C35 -5.2159 -15.6420 -3.2187 C.3 1 <0> -0.0488 40 C36 -3.8349 -16.2756 -3.0385 C.3 1 <0> -0.1504 41 C37 -5.6669 -15.0085 -1.9011 C.3 1 <0> -0.1432 42 O2 -6.6681 -18.2833 -5.4335 O.3 1 <0> -0.5979 43 C38 -4.4912 -14.3440 -6.7905 C.3 1 <0> -0.1224 44 C39 -1.3458 -0.7894 -1.6291 C.3 1 <0> -0.1306 45 C40 0.3566 3.6070 -0.7219 C.3 1 <0> -0.1313 46 H4 3.3333 4.1805 1.5171 H 1 <0> 0.0846 47 H5 4.0749 5.0262 2.9176 H 1 <0> 0.0613 48 H6 5.0891 3.9979 1.8496 H 1 <0> 0.0646 49 H7 6.0100 7.1358 -1.2719 H 1 <0> 0.0712 50 H8 5.3503 8.8022 -1.3918 H 1 <0> 0.0745 51 H9 5.7779 6.8828 2.4226 H 1 <0> 0.0733 52 H10 6.6361 6.2170 0.9919 H 1 <0> 0.0843 53 H11 7.2569 9.0401 1.7471 H 1 <0> 0.4063 54 H12 3.7523 7.6501 -3.0756 H 1 <0> 0.0586 55 H13 2.6052 6.4114 -2.4620 H 1 <0> 0.0607 56 H14 4.3485 6.0140 -2.6345 H 1 <0> 0.0568 57 H15 2.9928 9.2252 -1.2908 H 1 <0> 0.0603 58 H16 3.0434 8.7208 0.4325 H 1 <0> 0.0567 59 H17 1.8494 7.9789 -0.6859 H 1 <0> 0.0579 60 H18 1.5890 5.6425 -0.2113 H 1 <0> 0.1214 61 H19 3.8639 3.5265 -0.3607 H 1 <0> 0.1182 62 H20 3.0079 1.3311 -0.8145 H 1 <0> 0.1165 63 H21 -0.1171 1.2669 -1.1587 H 1 <0> 0.1254 64 H22 2.1569 -0.8736 -1.2690 H 1 <0> 0.1172 65 H23 1.3075 -3.0781 -1.7234 H 1 <0> 0.1173 66 H24 -1.8157 -3.1410 -2.0673 H 1 <0> 0.1221 67 H25 0.4585 -5.2823 -2.1777 H 1 <0> 0.1175 68 H26 -2.6652 -5.3456 -2.5217 H 1 <0> 0.1166 69 H27 -0.0321 -8.7180 -2.7971 H 1 <0> 0.0687 70 H28 0.4164 -7.4353 -1.6222 H 1 <0> 0.0704 71 H29 0.6045 -7.1445 -3.3848 H 1 <0> 0.0704 72 H30 -3.5161 -7.5502 -2.9762 H 1 <0> 0.1174 73 H31 -1.2438 -9.6788 -3.0849 H 1 <0> 0.1245 74 H32 -4.3719 -9.7456 -3.4300 H 1 <0> 0.1155 75 H33 -1.7420 -13.1006 -3.7026 H 1 <0> 0.0684 76 H34 -1.2935 -11.8179 -2.5278 H 1 <0> 0.0704 77 H35 -1.1052 -11.5271 -4.2904 H 1 <0> 0.0705 78 H36 -5.2380 -11.9425 -3.8849 H 1 <0> 0.1154 79 H37 -2.9703 -14.0434 -3.9894 H 1 <0> 0.1243 80 H38 -5.0380 -16.8614 -6.9113 H 1 <0> 0.1122 81 H39 -7.1801 -16.2451 -3.9216 H 1 <0> 0.0740 82 H40 -6.3845 -17.4311 -2.8322 H 1 <0> 0.0684 83 H41 -3.8841 -17.0452 -2.2541 H 1 <0> 0.0560 84 H42 -3.1111 -15.5004 -2.7467 H 1 <0> 0.0606 85 H43 -3.5167 -16.7367 -3.9852 H 1 <0> 0.0611 86 H44 -5.7120 -15.7811 -1.1194 H 1 <0> 0.0571 87 H45 -6.6630 -14.5605 -2.0317 H 1 <0> 0.0554 88 H46 -4.9500 -14.2286 -1.6050 H 1 <0> 0.0611 89 H47 -7.1340 -19.0730 -4.8259 H 1 <0> 0.4069 90 H48 -4.4040 -14.9514 -7.7034 H 1 <0> 0.0617 91 H49 -3.5095 -13.9159 -6.5397 H 1 <0> 0.0681 92 H50 -5.2135 -13.5315 -6.9583 H 1 <0> 0.0670 93 H51 -2.0490 -1.6087 -1.8394 H 1 <0> 0.0713 94 H52 -1.4123 -0.0352 -2.4271 H 1 <0> 0.0696 95 H53 -1.6005 -0.3261 -0.6645 H 1 <0> 0.0695 96 H54 -0.3466 2.7877 -0.9322 H 1 <0> 0.0711 97 H55 0.2901 4.3612 -1.5199 H 1 <0> 0.0700 98 H56 0.1019 4.0703 0.2427 H 1 <0> 0.0695 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 49 1 14 5 50 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 51 1 19 8 52 1 20 9 53 1 21 10 54 1 22 10 55 1 23 10 56 1 24 11 57 1 25 11 58 1 26 11 59 1 27 12 13 2 28 12 60 1 29 13 14 1 30 13 61 1 31 14 15 2 32 14 45 1 33 15 16 1 34 15 62 1 35 16 17 2 36 16 63 1 37 17 18 1 38 17 64 1 39 18 19 2 40 18 44 1 41 19 20 1 42 19 65 1 43 20 21 2 44 20 66 1 45 21 22 1 46 21 67 1 47 22 23 2 48 22 68 1 49 23 24 1 50 23 25 1 51 24 69 1 52 24 70 1 53 24 71 1 54 25 26 2 55 25 72 1 56 26 27 1 57 26 73 1 58 27 28 2 59 27 74 1 60 28 29 1 61 28 30 1 62 29 75 1 63 29 76 1 64 29 77 1 65 30 31 2 66 30 78 1 67 31 32 1 68 31 79 1 69 32 33 1 70 32 39 1 71 32 34 1 72 34 35 2 73 34 43 1 74 35 36 1 75 35 80 1 76 36 37 1 77 36 38 1 78 36 42 1 79 38 39 1 80 38 81 1 81 38 82 1 82 39 40 1 83 39 41 1 84 40 83 1 85 40 84 1 86 40 85 1 87 41 86 1 88 41 87 1 89 41 88 1 90 42 89 1 91 43 90 1 92 43 91 1 93 43 92 1 94 44 93 1 95 44 94 1 96 44 95 1 97 45 96 1 98 45 97 1 99 45 98 1 @MOLECULE ZINC32196458 68 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1968 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1548 3 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0965 4 C4 -1.3187 -1.7407 -1.1764 C.3 1 <0> -0.1158 5 C5 -2.6332 -2.5237 -1.1680 C.3 1 <0> -0.1210 6 C6 -2.6593 -3.4891 -2.3547 C.3 1 <0> -0.1205 7 C7 -3.9737 -4.2721 -2.3463 C.3 1 <0> -0.1206 8 C8 -3.9998 -5.2376 -3.5330 C.3 1 <0> -0.1206 9 C9 -5.3143 -6.0205 -3.5246 C.3 1 <0> -0.1206 10 C10 -5.3404 -6.9860 -4.7113 C.3 1 <0> -0.1205 11 C11 -6.6548 -7.7689 -4.7029 C.3 1 <0> -0.1206 12 C12 -6.6809 -8.7344 -5.8895 C.3 1 <0> -0.1204 13 C13 -7.9954 -9.5174 -5.8812 C.3 1 <0> -0.1205 14 C14 -8.0214 -10.4828 -7.0678 C.3 1 <0> -0.1202 15 C15 -9.3359 -11.2658 -7.0595 C.3 1 <0> -0.1205 16 C16 -9.3620 -12.2312 -8.2461 C.3 1 <0> -0.1199 17 C17 -10.6765 -13.0142 -8.2378 C.3 1 <0> -0.1205 18 C18 -10.7025 -13.9797 -9.4244 C.3 1 <0> -0.1192 19 C19 -12.0170 -14.7626 -9.4161 C.3 1 <0> -0.1193 20 C20 -12.0431 -15.7281 -10.6027 C.3 1 <0> -0.1206 21 C21 -13.3575 -16.5110 -10.5943 C.3 1 <0> -0.0935 22 C22 -13.3836 -17.4765 -11.7810 C.3 1 <0> -0.1840 23 C23 -14.6783 -18.2477 -11.7727 C.2 1 <0> 0.4873 24 O1 -15.5037 -18.0440 -10.8988 O.co2 1 <0> -0.7001 25 O2 -14.9004 -19.0753 -12.6400 O.co2 1 <0> -0.7101 26 H1 0.9122 1.8585 0.0033 H 1 <0> 0.0961 27 H2 -0.9582 1.8330 0.0166 H 1 <0> 0.0955 28 H3 0.9446 -0.5313 -0.0098 H 1 <0> 0.1073 29 H4 -1.3737 -1.3393 0.9394 H 1 <0> 0.0713 30 H5 -2.1295 -0.0812 -0.0676 H 1 <0> 0.0657 31 H6 -1.2377 -1.1767 -2.1056 H 1 <0> 0.0620 32 H7 -0.4819 -2.4348 -1.0985 H 1 <0> 0.0624 33 H8 -2.7142 -3.0877 -0.2389 H 1 <0> 0.0614 34 H9 -3.4700 -1.8296 -1.2459 H 1 <0> 0.0610 35 H10 -2.5782 -2.9251 -3.2839 H 1 <0> 0.0606 36 H11 -1.8224 -4.1832 -2.2768 H 1 <0> 0.0607 37 H12 -4.0548 -4.8362 -1.4172 H 1 <0> 0.0605 38 H13 -4.8106 -3.5780 -2.4242 H 1 <0> 0.0604 39 H14 -3.9188 -4.6735 -4.4621 H 1 <0> 0.0603 40 H15 -3.1630 -5.9316 -3.4551 H 1 <0> 0.0603 41 H16 -5.3953 -6.5846 -2.5954 H 1 <0> 0.0603 42 H17 -6.1511 -5.3264 -3.6025 H 1 <0> 0.0603 43 H18 -5.2593 -6.4219 -5.6404 H 1 <0> 0.0601 44 H19 -4.5035 -7.6801 -4.6334 H 1 <0> 0.0601 45 H20 -6.7358 -8.3330 -3.7737 H 1 <0> 0.0602 46 H21 -7.4916 -7.0749 -4.7808 H 1 <0> 0.0602 47 H22 -6.5999 -8.1703 -6.8187 H 1 <0> 0.0600 48 H23 -5.8441 -9.4285 -5.8117 H 1 <0> 0.0600 49 H24 -8.0764 -10.0814 -4.9520 H 1 <0> 0.0601 50 H25 -8.8322 -8.8233 -5.9590 H 1 <0> 0.0601 51 H26 -7.9404 -9.9188 -7.9970 H 1 <0> 0.0598 52 H27 -7.1846 -11.1769 -6.9900 H 1 <0> 0.0598 53 H28 -9.4169 -11.8298 -6.1303 H 1 <0> 0.0601 54 H29 -10.1727 -10.5717 -7.1373 H 1 <0> 0.0600 55 H30 -9.2810 -11.6672 -9.1753 H 1 <0> 0.0594 56 H31 -8.5252 -12.9253 -8.1683 H 1 <0> 0.0594 57 H32 -10.7575 -13.5783 -7.3086 H 1 <0> 0.0599 58 H33 -11.5133 -12.3201 -8.3156 H 1 <0> 0.0599 59 H34 -10.6215 -13.4156 -10.3536 H 1 <0> 0.0583 60 H35 -9.8657 -14.6737 -9.3465 H 1 <0> 0.0583 61 H36 -12.0980 -15.3267 -8.4869 H 1 <0> 0.0593 62 H37 -12.8538 -14.0685 -9.4939 H 1 <0> 0.0593 63 H38 -11.9621 -15.1640 -11.5319 H 1 <0> 0.0536 64 H39 -11.2063 -16.4222 -10.5248 H 1 <0> 0.0536 65 H40 -13.4386 -17.0751 -9.6652 H 1 <0> 0.0570 66 H41 -14.1944 -15.8170 -10.6722 H 1 <0> 0.0570 67 H42 -13.3026 -16.9125 -12.7101 H 1 <0> 0.0540 68 H43 -12.5468 -18.1706 -11.7031 H 1 <0> 0.0540 @BOND 1 1 2 2 2 1 26 1 3 1 27 1 4 2 3 1 5 2 28 1 6 3 4 1 7 3 29 1 8 3 30 1 9 4 5 1 10 4 31 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 37 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 41 1 26 9 42 1 27 10 11 1 28 10 43 1 29 10 44 1 30 11 12 1 31 11 45 1 32 11 46 1 33 12 13 1 34 12 47 1 35 12 48 1 36 13 14 1 37 13 49 1 38 13 50 1 39 14 15 1 40 14 51 1 41 14 52 1 42 15 16 1 43 15 53 1 44 15 54 1 45 16 17 1 46 16 55 1 47 16 56 1 48 17 18 1 49 17 57 1 50 17 58 1 51 18 19 1 52 18 59 1 53 18 60 1 54 19 20 1 55 19 61 1 56 19 62 1 57 20 21 1 58 20 63 1 59 20 64 1 60 21 22 1 61 21 65 1 62 21 66 1 63 22 23 1 64 22 67 1 65 22 68 1 66 23 24 2 67 23 25 1 @MOLECULE ZINC00167235 19 19 0 0 0 SMALL USER_CHARGES 2-amino-4-methyl-benzoic acid @ATOM 1 C1 -2.4098 4.1059 0.0005 C.3 1 <0> -0.1078 2 C2 -1.1673 3.2532 0.0085 C.ar 1 <0> -0.0437 3 C3 -1.2803 1.8716 -0.0037 C.ar 1 <0> -0.2082 4 C4 -0.1528 1.0808 0.0088 C.ar 1 <0> -0.0246 5 C5 1.1138 1.6725 0.0226 C.ar 1 <0> -0.2103 6 C6 1.2247 3.0721 0.0295 C.ar 1 <0> 0.2556 7 C7 0.0750 3.8527 0.0226 C.ar 1 <0> -0.2301 8 N1 2.4762 3.6730 0.0437 N.pl3 1 <0> -0.8630 9 C8 2.3240 0.8330 0.0294 C.2 1 <0> 0.5026 10 O1 3.4208 1.3473 -0.0666 O.co2 1 <0> -0.6404 11 H1 -2.6998 4.3159 -1.0290 H 1 <0> 0.0639 12 H2 -3.2177 3.5756 0.5046 H 1 <0> 0.0611 13 H3 -2.2107 5.0431 0.5202 H 1 <0> 0.0587 14 H4 -2.2579 1.4128 -0.0193 H 1 <0> 0.1095 15 H5 -0.2469 0.0049 0.0034 H 1 <0> 0.1262 16 H6 0.1542 4.9297 0.0279 H 1 <0> 0.1101 17 H7 3.2760 3.1295 -0.0323 H 1 <0> 0.4178 18 H8 2.5507 4.6363 0.1297 H 1 <0> 0.3774 19 O2 2.2149 -0.5056 0.1419 O.co2 1 <0> -0.7548 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 16 1 16 8 17 1 17 8 18 1 18 9 10 2 19 9 19 1 @MOLECULE ZINC01530347 20 19 0 0 0 SMALL USER_CHARGES 6-hydroxyhexanoic acid @ATOM 1 C1 2.7554 5.0768 0.0030 C.3 1 <0> -0.1169 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0982 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 4 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6419 6 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1206 7 C6 4.2759 7.0594 -0.0009 C.3 1 <0> 0.0747 8 O2 5.6406 7.4832 -0.0116 O.3 1 <0> -0.5773 9 H1 2.2476 5.4646 -0.8801 H 1 <0> 0.0584 10 H2 2.2646 5.4550 0.8998 H 1 <0> 0.0584 11 H3 3.2039 3.1603 0.8785 H 1 <0> 0.0607 12 H4 3.1869 3.1698 -0.9014 H 1 <0> 0.0607 13 H5 0.7272 3.4820 -0.8762 H 1 <0> 0.0620 14 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0620 15 H7 4.7244 5.1428 0.8746 H 1 <0> 0.0683 16 H8 4.7074 5.1524 -0.9053 H 1 <0> 0.0683 17 H9 3.7681 7.4471 -0.8840 H 1 <0> 0.0437 18 H10 3.7851 7.4376 0.8959 H 1 <0> 0.0437 19 H11 5.7543 8.4435 -0.0075 H 1 <0> 0.3746 20 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 20 1 13 6 7 1 14 6 15 1 15 6 16 1 16 7 8 1 17 7 17 1 18 7 18 1 19 8 19 1 @MOLECULE ZINC03830678 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0883 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1137 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0798 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0903 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0739 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0778 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0788 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0625 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0682 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2376 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0565 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3769 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5429 14 O3 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5244 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5484 16 O5 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5293 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5701 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0640 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0695 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3947 21 H9 -1.1142 -2.3060 3.2147 H 1 <0> 0.3811 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3863 23 H11 -3.1339 -0.3252 0.9618 H 1 <0> 0.3847 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3843 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC01041215 52 55 0 0 0 SMALL USER_CHARGES (8R,9R,10S,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.1752 -1.5018 -1.4811 C.3 1 <0> -0.1629 2 C2 1.2459 -0.8322 -0.1037 C.3 1 <0> -0.0179 3 C3 2.5713 -0.0987 -0.1226 C.3 1 <0> -0.1135 4 C4 2.5524 1.2731 0.5352 C.3 1 <0> -0.1581 5 C5 1.3824 2.0673 -0.0043 C.2 1 <0> 0.3891 6 O1 1.5096 3.2080 -0.4015 O.2 1 <0> -0.4583 7 C6 0.0868 1.3819 -0.0243 C.2 1 <0> -0.2450 8 C7 0.0412 0.0550 -0.0287 C.2 1 <0> -0.0157 9 C8 -1.3198 -0.6118 0.0649 C.3 1 <0> -0.0993 10 C9 -1.3073 -1.5460 1.2730 C.3 1 <0> -0.1050 11 C10 -0.1342 -2.5180 1.2630 C.3 1 <0> -0.0602 12 H1 -0.0576 -2.8193 2.3572 H 1 <0> 0.0554 13 C11 1.2038 -1.8939 0.9757 C.3 1 <0> -0.0494 14 H2 1.4623 -1.3267 1.9304 H 1 <0> 0.0554 15 C12 2.3197 -2.9178 0.8491 C.3 1 <0> -0.1114 16 C13 1.9646 -4.1219 0.0031 C.3 1 <0> -0.0973 17 C14 0.6731 -4.8073 0.4392 C.3 1 <0> -0.0315 18 C15 -0.4808 -3.8158 0.5935 C.3 1 <0> -0.0633 19 H3 -1.2184 -4.3143 1.2755 H 1 <0> 0.0598 20 C16 -1.1821 -3.6930 -0.7574 C.3 1 <0> -0.1244 21 C17 -0.5801 -4.7843 -1.6650 C.3 1 <0> -0.1517 22 C18 0.2377 -5.7101 -0.7486 C.3 1 <0> 0.1295 23 C19 -0.6221 -6.8698 -0.2487 C.3 1 <0> -0.1752 24 O2 1.3845 -6.2070 -1.4410 O.3 1 <0> -0.5538 25 C20 0.8823 -5.6418 1.7107 C.3 1 <0> -0.1402 26 H4 1.0500 -0.7392 -2.2498 H 1 <0> 0.0522 27 H5 2.0967 -2.0544 -1.6642 H 1 <0> 0.0666 28 H6 0.3286 -2.1878 -1.5086 H 1 <0> 0.0769 29 H7 3.3176 -0.7125 0.3817 H 1 <0> 0.0848 30 H8 2.8745 0.0182 -1.1677 H 1 <0> 0.0721 31 H9 2.4593 1.1668 1.5252 H 1 <0> 0.0888 32 H10 3.4841 1.7984 0.3103 H 1 <0> 0.0920 33 H11 -0.8294 1.9578 -0.0400 H 1 <0> 0.1348 34 H12 -2.0808 0.1634 0.2200 H 1 <0> 0.0737 35 H13 -1.5547 -1.1405 -0.8505 H 1 <0> 0.0872 36 H14 -2.2461 -2.1091 1.3019 H 1 <0> 0.0714 37 H15 -1.2586 -0.9426 2.1895 H 1 <0> 0.0647 38 H16 3.2169 -2.4412 0.4206 H 1 <0> 0.0674 39 H17 2.6052 -3.2590 1.8553 H 1 <0> 0.0592 40 H18 2.7835 -4.8610 0.0982 H 1 <0> 0.0599 41 H19 1.9082 -3.8685 -1.0490 H 1 <0> 0.0724 42 H20 -2.2632 -3.8697 -0.6374 H 1 <0> 0.0617 43 H21 -1.0493 -2.7104 -1.2041 H 1 <0> 0.0824 44 H22 -1.3719 -5.3482 -2.1566 H 1 <0> 0.0657 45 H23 0.0703 -4.3327 -2.4155 H 1 <0> 0.0732 46 H24 -0.9635 -7.4615 -1.0981 H 1 <0> 0.0552 47 H25 -0.0321 -7.4984 0.4183 H 1 <0> 0.0672 48 H26 -1.4843 -6.4770 0.2903 H 1 <0> 0.0661 49 H27 1.1735 -6.7362 -2.2224 H 1 <0> 0.3738 50 H28 -0.0252 -6.2046 1.9293 H 1 <0> 0.0587 51 H29 1.7111 -6.3334 1.5591 H 1 <0> 0.0601 52 H30 1.1096 -4.9799 2.5463 H 1 <0> 0.0563 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 33 1 18 8 9 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 22 1 37 17 18 1 38 17 25 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 24 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 @MOLECULE ZINC01530244 18 18 0 0 0 SMALL USER_CHARGES benzyl formate @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1059 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1234 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0934 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1070 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.0935 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1233 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1084 8 O1 0.0217 -0.4954 1.3682 O.3 1 <0> -0.3664 9 C8 0.0414 -1.8269 1.5368 C.2 1 <0> 0.4566 10 O2 0.0584 -2.2947 2.6507 O.2 1 <0> -0.4768 11 H1 -0.0705 5.3471 0.0311 H 1 <0> 0.1259 12 H2 2.0784 4.1450 0.0041 H 1 <0> 0.1269 13 H3 2.1118 1.6830 -0.0091 H 1 <0> 0.1255 14 H4 -2.1527 1.6249 0.0211 H 1 <0> 0.1255 15 H5 -2.1860 4.0870 0.0437 H 1 <0> 0.1269 16 H6 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0833 17 H7 0.8920 -0.3525 -0.5222 H 1 <0> 0.0833 18 H8 0.0422 -2.4801 0.6767 H 1 <0> 0.1275 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC11592706 52 55 0 0 0 SMALL USER_CHARGES (8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.4552 3.5067 1.3670 C.3 1 <0> -0.1633 2 C2 0.1290 3.7688 2.0870 C.3 1 <0> -0.0198 3 C3 0.3355 3.1733 3.4662 C.3 1 <0> -0.1134 4 C4 -0.2745 3.9818 4.6001 C.3 1 <0> -0.1574 5 C5 0.1507 5.4278 4.4666 C.2 1 <0> 0.3892 6 O1 0.6059 6.0541 5.4031 O.2 1 <0> -0.4582 7 C6 -0.0100 6.0304 3.1397 C.2 1 <0> -0.2445 8 C7 -0.0582 5.2546 2.0648 C.2 1 <0> -0.0159 9 C8 -0.3507 5.9022 0.7222 C.3 1 <0> -0.0995 10 C9 -1.6119 5.2493 0.1604 C.3 1 <0> -0.1047 11 C10 -1.5070 3.7310 0.0980 C.3 1 <0> -0.0623 12 H1 -2.5964 3.4132 0.0563 H 1 <0> 0.0547 13 C11 -0.9942 3.0703 1.3461 C.3 1 <0> -0.0501 14 H2 -1.8704 3.1260 2.0728 H 1 <0> 0.0555 15 C12 -0.7491 1.5799 1.1848 C.3 1 <0> -0.1103 16 C13 -0.0570 1.1998 -0.1088 C.3 1 <0> -0.1072 17 C14 -0.7607 1.7468 -1.3418 C.3 1 <0> -0.0285 18 C15 -0.9828 3.2609 -1.2265 C.3 1 <0> -0.0639 19 H3 -1.7716 3.5110 -1.9756 H 1 <0> 0.0652 20 C16 0.2958 3.9505 -1.7081 C.3 1 <0> -0.1228 21 C17 1.1600 2.8497 -2.3653 C.3 1 <0> -0.1508 22 C18 0.2171 1.6432 -2.5436 C.3 1 <0> 0.1301 23 C19 1.0067 0.3377 -2.5254 C.3 1 <0> -0.1777 24 O2 -0.5016 1.7645 -3.7754 O.3 1 <0> -0.5545 25 C20 -2.0700 1.0007 -1.6310 C.3 1 <0> -0.1295 26 H4 1.3523 3.7610 0.3121 H 1 <0> 0.0769 27 H5 2.2384 4.1191 1.8136 H 1 <0> 0.0537 28 H6 1.7186 2.4533 1.4628 H 1 <0> 0.0652 29 H7 -0.1128 2.1759 3.4764 H 1 <0> 0.0834 30 H8 1.4083 3.0611 3.6305 H 1 <0> 0.0735 31 H9 -1.2715 3.9192 4.5553 H 1 <0> 0.0890 32 H10 0.0727 3.5877 5.5606 H 1 <0> 0.0921 33 H11 -0.0810 7.1058 3.0342 H 1 <0> 0.1350 34 H12 -0.5383 6.9725 0.8788 H 1 <0> 0.0737 35 H13 0.4879 5.7945 0.0458 H 1 <0> 0.0875 36 H14 -1.8023 5.6394 -0.8453 H 1 <0> 0.0719 37 H15 -2.4665 5.5219 0.7903 H 1 <0> 0.0642 38 H16 -1.7152 1.0530 1.2409 H 1 <0> 0.0616 39 H17 -0.1499 1.2069 2.0288 H 1 <0> 0.0698 40 H18 -0.0682 0.0954 -0.1636 H 1 <0> 0.0579 41 H19 0.9845 1.5060 -0.0938 H 1 <0> 0.0713 42 H20 0.0494 4.7136 -2.4604 H 1 <0> 0.0598 43 H21 0.8409 4.4306 -0.9031 H 1 <0> 0.0791 44 H22 1.5301 3.1845 -3.3318 H 1 <0> 0.0673 45 H23 1.9903 2.5866 -1.7136 H 1 <0> 0.0712 46 H24 0.3168 -0.5048 -2.5736 H 1 <0> 0.0640 47 H25 1.6781 0.3072 -3.3835 H 1 <0> 0.0575 48 H26 1.5892 0.2782 -1.6060 H 1 <0> 0.0694 49 H27 0.0561 1.7076 -4.5633 H 1 <0> 0.3735 50 H28 -2.7477 1.1147 -0.7849 H 1 <0> 0.0525 51 H29 -2.5339 1.4146 -2.5264 H 1 <0> 0.0652 52 H30 -1.8585 -0.0571 -1.7873 H 1 <0> 0.0532 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 33 1 18 8 9 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 22 1 37 17 18 1 38 17 25 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 24 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 @MOLECULE ZINC11592707 52 55 0 0 0 SMALL USER_CHARGES (8R,9R,10S,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.4049 4.0781 -3.3302 C.3 1 <0> -0.1468 2 C2 -1.0292 2.8711 -4.1891 C.3 1 <0> -0.0209 3 C3 -1.7482 3.0482 -5.5279 C.3 1 <0> -0.1102 4 C4 -1.1409 4.1740 -6.3576 C.3 1 <0> -0.1582 5 C5 0.3236 3.8599 -6.5817 C.2 1 <0> 0.3876 6 O1 0.8488 4.0292 -7.6656 O.2 1 <0> -0.4617 7 C6 1.0827 3.3465 -5.4386 C.2 1 <0> -0.2465 8 C7 0.4608 2.8926 -4.3533 C.2 1 <0> -0.0111 9 C8 1.3204 2.3670 -3.2173 C.3 1 <0> -0.0983 10 C9 0.8513 0.9394 -2.9322 C.3 1 <0> -0.1120 11 C10 -0.6140 0.9563 -2.5069 C.3 1 <0> -0.0670 12 H1 -0.8973 -0.1103 -2.4055 H 1 <0> 0.0721 13 C11 -1.5214 1.5769 -3.5580 C.3 1 <0> -0.0580 14 H2 -1.5441 0.8301 -4.4024 H 1 <0> 0.0591 15 C12 -2.9690 1.6916 -3.1005 C.3 1 <0> -0.1086 16 C13 -3.1870 2.1602 -1.6653 C.3 1 <0> -0.0968 17 C14 -2.2648 1.4436 -0.7097 C.3 1 <0> -0.0406 18 C15 -0.8048 1.6414 -1.1815 C.3 1 <0> -0.0787 19 H3 -0.5797 2.7118 -1.2675 H 1 <0> 0.0853 20 C16 -0.0126 1.0815 0.0080 C.3 1 <0> -0.1163 21 C17 -0.7952 1.6324 1.2314 C.3 1 <0> -0.1503 22 C18 -2.2119 1.9961 0.7201 C.3 1 <0> 0.1340 23 C19 -3.2800 1.3235 1.5821 C.3 1 <0> -0.1786 24 O2 -2.3917 3.4112 0.7109 O.3 1 <0> -0.5529 25 C20 -2.6440 -0.0359 -0.6302 C.3 1 <0> -0.1460 26 H4 -1.0869 4.9929 -3.8302 H 1 <0> 0.0551 27 H5 -2.4852 4.0994 -3.1863 H 1 <0> 0.0704 28 H6 -0.9107 4.0027 -2.3616 H 1 <0> 0.0663 29 H7 -1.6766 2.1140 -6.0824 H 1 <0> 0.0678 30 H8 -2.7957 3.2714 -5.3319 H 1 <0> 0.0822 31 H9 -1.6128 4.2315 -7.2374 H 1 <0> 0.0818 32 H10 -1.2453 5.1299 -5.8467 H 1 <0> 0.1014 33 H11 2.1653 3.3375 -5.4767 H 1 <0> 0.1321 34 H12 1.1942 2.9857 -2.3332 H 1 <0> 0.0861 35 H13 2.3662 2.3576 -3.5205 H 1 <0> 0.0759 36 H14 1.4568 0.5077 -2.1363 H 1 <0> 0.0728 37 H15 0.9575 0.3361 -3.8347 H 1 <0> 0.0651 38 H16 -3.5089 2.3651 -3.7809 H 1 <0> 0.0643 39 H17 -3.4474 0.7062 -3.2272 H 1 <0> 0.0564 40 H18 -3.0664 3.2386 -1.5727 H 1 <0> 0.0788 41 H19 -4.2295 1.9338 -1.3753 H 1 <0> 0.0523 42 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.0685 43 H21 1.0071 1.4748 0.0004 H 1 <0> 0.0638 44 H22 -0.8599 0.8733 2.0099 H 1 <0> 0.0686 45 H23 -0.2998 2.5236 1.6195 H 1 <0> 0.0703 46 H24 -3.1029 0.2483 1.6070 H 1 <0> 0.0715 47 H25 -3.2339 1.7229 2.5952 H 1 <0> 0.0546 48 H26 -4.2651 1.5197 1.1587 H 1 <0> 0.0628 49 H27 -2.3676 3.8165 1.5886 H 1 <0> 0.3739 50 H28 -1.9859 -0.5422 0.0761 H 1 <0> 0.0579 51 H29 -3.6770 -0.1288 -0.2949 H 1 <0> 0.0593 52 H30 -2.5392 -0.4913 -1.6149 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 33 1 18 8 9 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 22 1 37 17 18 1 38 17 25 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 24 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 @MOLECULE ZINC11592708 52 55 0 0 0 SMALL USER_CHARGES (8R,9R,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.3317 2.9220 1.7377 C.3 1 <0> -0.1478 2 C2 -0.6928 1.4992 1.3162 C.3 1 <0> -0.0209 3 C3 -0.1551 0.5656 2.4038 C.3 1 <0> -0.1120 4 C4 -0.9115 0.7152 3.7164 C.3 1 <0> -0.1578 5 C5 -2.3847 0.4782 3.4689 C.2 1 <0> 0.3862 6 O1 -3.0772 -0.0866 4.2975 O.2 1 <0> -0.4631 7 C6 -2.9560 0.9492 2.2064 C.2 1 <0> -0.2459 8 C7 -2.1877 1.4294 1.2314 C.2 1 <0> -0.0097 9 C8 -2.8762 1.9161 -0.0295 C.3 1 <0> -0.0981 10 C9 -2.2344 1.1880 -1.2098 C.3 1 <0> -0.1122 11 C10 -0.7444 1.5127 -1.2661 C.3 1 <0> -0.0672 12 H1 -0.3464 0.8860 -2.0879 H 1 <0> 0.0751 13 C11 -0.0132 1.1235 0.0082 C.3 1 <0> -0.0592 14 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0612 15 C12 1.4540 1.5297 -0.0036 C.3 1 <0> -0.1085 16 C13 1.7561 2.9269 -0.5440 C.3 1 <0> -0.1026 17 C14 1.0133 3.1823 -1.8304 C.3 1 <0> -0.0394 18 C15 -0.4990 2.9627 -1.5913 C.3 1 <0> -0.0798 19 H3 -0.8526 3.5991 -0.7716 H 1 <0> 0.0793 20 C16 -1.1074 3.4770 -2.9036 C.3 1 <0> -0.1150 21 C17 -0.2570 4.7361 -3.2183 C.3 1 <0> -0.1513 22 C18 1.0548 4.6017 -2.4020 C.3 1 <0> 0.1354 23 C19 1.0984 5.6579 -1.3017 C.3 1 <0> -0.1750 24 O2 2.1857 4.7410 -3.2671 O.3 1 <0> -0.5551 25 C20 1.5484 2.2399 -2.9177 C.3 1 <0> -0.1305 26 H4 -0.6521 3.6220 0.9660 H 1 <0> 0.0635 27 H5 -0.8326 3.1612 2.6758 H 1 <0> 0.0564 28 H6 0.7473 2.9984 1.8722 H 1 <0> 0.0697 29 H7 0.8972 0.7940 2.5651 H 1 <0> 0.0820 30 H8 -0.2481 -0.4605 2.0488 H 1 <0> 0.0685 31 H9 -0.7714 1.6367 4.0787 H 1 <0> 0.0924 32 H10 -0.5421 -0.0260 4.4355 H 1 <0> 0.0945 33 H11 -4.0304 0.9081 2.0602 H 1 <0> 0.1315 34 H12 -2.7452 2.9906 -0.1375 H 1 <0> 0.0854 35 H13 -3.9390 1.6778 0.0158 H 1 <0> 0.0765 36 H14 -2.7101 1.5043 -2.1380 H 1 <0> 0.0736 37 H15 -2.3637 0.1117 -1.0875 H 1 <0> 0.0662 38 H16 1.8580 1.4500 1.0151 H 1 <0> 0.0649 39 H17 2.0128 0.7909 -0.5989 H 1 <0> 0.0599 40 H18 1.5390 3.6824 0.2064 H 1 <0> 0.0679 41 H19 2.8405 2.9919 -0.7531 H 1 <0> 0.0592 42 H20 -1.0277 2.7360 -3.6946 H 1 <0> 0.0702 43 H21 -2.1542 3.7524 -2.7501 H 1 <0> 0.0640 44 H22 -0.0323 4.7841 -4.2831 H 1 <0> 0.0723 45 H23 -0.7933 5.6354 -2.9105 H 1 <0> 0.0668 46 H24 1.9892 5.5100 -0.6912 H 1 <0> 0.0653 47 H25 1.1269 6.6503 -1.7517 H 1 <0> 0.0578 48 H26 0.2102 5.5679 -0.6763 H 1 <0> 0.0662 49 H27 2.2716 5.6186 -3.6639 H 1 <0> 0.3723 50 H28 1.3874 1.2057 -2.6135 H 1 <0> 0.0515 51 H29 1.0227 2.4294 -3.8536 H 1 <0> 0.0542 52 H30 2.6149 2.4155 -3.0581 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 33 1 18 8 9 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 22 1 37 17 18 1 38 17 25 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 24 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 @MOLECULE ZINC02026646 18 18 0 0 0 SMALL USER_CHARGES 2-(2-aminophenyl)-2-oxo-acetic acid @ATOM 1 C1 -3.7531 -0.9021 -0.2014 C.ar 1 <0> -0.2038 2 C2 -4.8442 -0.2168 -0.7174 C.ar 1 <0> -0.0538 3 C3 -4.8716 1.1622 -0.7115 C.ar 1 <0> -0.2229 4 C4 -3.8022 1.8780 -0.1869 C.ar 1 <0> 0.2578 5 C5 -2.6933 1.1868 0.3377 C.ar 1 <0> -0.2365 6 C6 -2.6811 -0.2144 0.3181 C.ar 1 <0> -0.0188 7 C7 -1.5553 1.9288 0.8957 C.2 1 <0> 0.3656 8 O1 -1.6267 3.1326 1.0387 O.2 1 <0> -0.4604 9 C8 -0.3112 1.2034 1.2870 C.2 1 <0> 0.4387 10 O2 -0.1959 0.0213 1.0417 O.co2 1 <0> -0.6042 11 N1 -3.8268 3.2638 -0.1805 N.pl3 1 <0> -0.8667 12 H1 -3.7436 -1.9820 -0.2122 H 1 <0> 0.1187 13 H2 -5.6780 -0.7676 -1.1272 H 1 <0> 0.1160 14 H3 -5.7252 1.6863 -1.1153 H 1 <0> 0.1170 15 H4 -1.8332 -0.7535 0.7140 H 1 <0> 0.1721 16 H5 -2.9955 3.7636 -0.1824 H 1 <0> 0.4090 17 H6 -4.6753 3.7337 -0.1741 H 1 <0> 0.3902 18 O3 0.6850 1.8622 1.9069 O.co2 1 <0> -0.7178 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 18 1 17 11 16 1 18 11 17 1 @MOLECULE ZINC01529662 18 17 0 0 0 SMALL USER_CHARGES (3R)-3-methyl-2-oxo-pentanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1496 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1145 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1303 4 H1 -0.8144 2.5749 1.2329 H 1 <0> 0.0898 5 C4 -2.1214 0.9498 1.3412 C.3 1 <0> -0.1339 6 C5 0.0665 1.1846 2.4845 C.2 1 <0> 0.3262 7 O1 0.8095 0.2335 2.4384 O.2 1 <0> -0.4463 8 C6 -0.0639 1.9681 3.7459 C.2 1 <0> 0.4271 9 O2 -0.8099 2.9230 3.7923 O.co2 1 <0> -0.6091 10 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0534 11 H3 -0.2425 1.2411 -2.1283 H 1 <0> 0.0505 12 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0559 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0660 14 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0599 15 H7 -2.6966 1.2352 0.4604 H 1 <0> 0.0620 16 H8 -2.0280 -0.1356 1.3781 H 1 <0> 0.0518 17 H9 -2.6316 1.3013 2.2380 H 1 <0> 0.0651 18 O3 0.6464 1.6156 4.8335 O.co2 1 <0> -0.7240 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 15 1 12 5 16 1 13 5 17 1 14 6 7 2 15 6 8 1 16 8 9 2 17 8 18 1 @MOLECULE ZINC01529638 18 18 0 0 0 SMALL USER_CHARGES (4-nitrophenyl) dihydrogen phosphate @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0364 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1521 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.2426 4 C4 2.3846 1.4052 -0.0122 C.ar 1 <0> -0.1500 5 C5 2.3980 0.0239 -0.0203 C.ar 1 <0> -0.0369 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.1008 7 N1 1.2252 -2.1601 -0.0212 N.pl3 1 <0> 0.0528 8 O1 0.1776 -2.7814 -0.0146 O.2 1 <0> -0.1937 9 O2 2.2870 -2.7568 -0.0346 O.3 1 <0> -0.1942 10 O3 1.1601 3.4449 0.0099 O.3 1 <0> -0.6496 11 P1 1.1669 4.0913 1.4845 P.3 1 <0> 2.0690 12 O4 2.3235 3.5698 2.2465 O.2 1 <0> -1.1306 13 H1 -0.9261 -0.5563 0.0076 H 1 <0> 0.1463 14 H2 -0.9589 1.9049 0.0170 H 1 <0> 0.1520 15 H3 3.3144 1.9547 -0.0178 H 1 <0> 0.1494 16 H4 3.3387 -0.5065 -0.0317 H 1 <0> 0.1460 17 O5 1.2794 5.6931 1.3677 O.3 1 <0> -1.1511 18 O6 -0.1971 3.7032 2.2468 O.3 1 <0> -1.1626 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 2 17 11 17 1 18 11 18 1 @MOLECULE ZINC17176122 29 30 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 2.9380 5.9633 1.1782 C.ar 1 <0> 0.1544 2 C2 2.3904 5.2258 0.1330 C.ar 1 <0> 0.0338 3 N1 1.7555 5.8295 -0.8515 N.ar 1 <0> -0.3162 4 C3 1.6304 7.1498 -0.8382 C.ar 1 <0> -0.0742 5 C4 0.9256 7.8730 -1.9106 C.2 1 <0> 0.5853 6 O1 0.4269 7.2808 -2.8494 O.2 1 <0> -0.4741 7 N2 0.8540 9.2208 -1.8126 N.am 1 <0> -0.6804 8 H1 0.3370 9.8021 -2.5903 H 1 <0> 0.4451 9 C5 1.4197 9.8672 -0.7536 C.2 1 <0> 0.6710 10 N3 2.0506 9.2443 0.2111 N.2 1 <0> -0.5874 11 C6 2.1849 7.9051 0.2204 C.ar 1 <0> 0.3646 12 N4 2.8282 7.2766 1.2052 N.ar 1 <0> -0.4509 13 N5 1.3230 11.2332 -0.6951 N.pl3 1 <0> -0.8395 14 C7 2.5297 3.7253 0.1236 C.3 1 <0> 0.1939 15 H2 3.1947 3.4065 -0.6926 H 1 <0> 0.0836 16 C8 1.1449 3.0852 0.0077 C.3 1 <0> 0.0968 17 H3 0.4819 3.4191 0.8195 H 1 <0> 0.0607 18 C9 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0524 19 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.6010 20 O3 0.5223 3.5133 -1.2052 O.3 1 <0> -0.5658 21 O4 3.1523 3.2971 1.3365 O.3 1 <0> -0.5870 22 H4 3.4590 5.4543 1.9756 H 1 <0> 0.1881 23 H5 1.7701 11.7806 0.1478 H 1 <0> 0.4588 24 H6 0.7983 11.7820 -1.4910 H 1 <0> 0.4392 25 H7 1.8281 1.2495 -0.9068 H 1 <0> 0.0541 26 H8 1.8452 1.2399 0.8894 H 1 <0> 0.0482 27 H9 -0.1111 -0.1326 0.0024 H 1 <0> 0.4150 28 H10 -0.4851 3.1545 -1.4627 H 1 <0> 0.4100 29 H11 3.3386 2.2271 1.5111 H 1 <0> 0.4213 @BOND 1 1 12 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 11 ar 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 9 1 13 9 10 2 14 9 13 1 15 10 11 1 16 11 12 ar 17 13 23 1 18 13 24 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 20 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 21 29 1 @MOLECULE ZINC01531692 23 23 0 0 0 SMALL USER_CHARGES 1,1-dimethyl-2,3,4,5-tetrahydropyrrole-2-carboxylic acid @ATOM 1 C1 0.0903 1.4077 0.2005 C.3 1 <0> -0.0389 2 N1 -0.8027 1.7239 1.3232 N.4 1 <0> -0.2555 3 C2 -1.1203 3.1678 1.3150 C.3 1 <0> -0.0065 4 C3 -2.4732 3.2710 0.5676 C.3 1 <0> -0.1382 5 C4 -3.2032 1.9950 1.0633 C.3 1 <0> -0.1239 6 C5 -2.0612 0.9685 1.1841 C.3 1 <0> -0.0273 7 H1 -2.0246 0.3486 0.2883 H 1 <0> 0.1312 8 C6 -2.2780 0.1051 2.4001 C.2 1 <0> 0.4583 9 O1 -2.2866 0.6031 3.5009 O.co2 1 <0> -0.6046 10 C7 -0.1502 1.3684 2.5905 C.3 1 <0> -0.0440 11 H2 0.3037 0.3388 0.1958 H 1 <0> 0.1173 12 H3 1.0216 1.9636 0.3092 H 1 <0> 0.1128 13 H4 -0.3917 1.6860 -0.7367 H 1 <0> 0.1131 14 H5 -1.2206 3.5401 2.3345 H 1 <0> 0.1284 15 H6 -0.3487 3.7230 0.7815 H 1 <0> 0.1234 16 H7 -3.0145 4.1700 0.8624 H 1 <0> 0.1095 17 H8 -2.3260 3.2420 -0.5121 H 1 <0> 0.0899 18 H9 -3.6698 2.1700 2.0327 H 1 <0> 0.1002 19 H10 -3.9419 1.6652 0.3328 H 1 <0> 0.1028 20 H11 0.8478 1.8056 2.6204 H 1 <0> 0.0977 21 H12 -0.7401 1.7521 3.4229 H 1 <0> 0.1473 22 H13 -0.0744 0.2839 2.6684 H 1 <0> 0.1159 23 O2 -2.4616 -1.2172 2.2603 O.co2 1 <0> -0.7089 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 6 1 6 2 3 1 7 2 10 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 8 1 19 8 9 2 20 8 23 1 21 10 20 1 22 10 21 1 23 10 22 1 @MOLECULE ZINC01529559 20 19 0 0 0 SMALL USER_CHARGES 4-acetamidobutanoic acid @ATOM 1 C1 5.8911 7.2727 -0.0151 C.3 1 <0> -0.1719 2 C2 4.4520 6.8258 -0.0038 C.2 1 <0> 0.5043 3 O1 3.5614 7.6490 0.0091 O.2 1 <0> -0.5555 4 N1 4.1545 5.5113 -0.0080 N.am 1 <0> -0.7267 5 C3 2.7554 5.0768 0.0030 C.3 1 <0> 0.1141 6 C4 2.6961 3.5480 -0.0046 C.3 1 <0> -0.1095 7 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1555 8 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4594 9 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6424 10 H1 6.2283 7.3860 -1.0455 H 1 <0> 0.0911 11 H2 5.9791 8.2276 0.5030 H 1 <0> 0.0898 12 H3 6.5069 6.5278 0.4888 H 1 <0> 0.0788 13 H4 4.8667 4.8529 -0.0183 H 1 <0> 0.4018 14 H5 2.2476 5.4646 -0.8801 H 1 <0> 0.0644 15 H6 2.2646 5.4550 0.8998 H 1 <0> 0.0646 16 H7 3.2039 3.1603 0.8785 H 1 <0> 0.0674 17 H8 3.1869 3.1698 -0.9014 H 1 <0> 0.0674 18 H9 0.7272 3.4820 -0.8762 H 1 <0> 0.0667 19 H10 0.7441 3.4725 0.9036 H 1 <0> 0.0667 20 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7749 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 13 1 9 5 6 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 16 1 14 6 17 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 9 2 19 8 20 1 @MOLECULE ZINC01529512 16 16 0 0 0 SMALL USER_CHARGES phenyl dihydrogen phosphate @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1738 2 C2 -1.2199 1.7496 0.0174 C.ar 1 <0> -0.1107 3 C3 -1.2413 3.1308 0.0307 C.ar 1 <0> -0.1491 4 C4 -0.0501 3.8419 0.0227 C.ar 1 <0> 0.1807 5 C5 1.1599 3.1635 0.0075 C.ar 1 <0> -0.1514 6 C6 1.1760 1.7822 0.0004 C.ar 1 <0> -0.1103 7 O1 -0.0685 5.2008 0.0293 O.3 1 <0> -0.6664 8 P1 -0.0920 5.8625 -1.4383 P.3 1 <0> 2.0918 9 O2 -1.2354 5.3201 -2.2057 O.2 1 <0> -1.1430 10 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1074 11 H2 -2.1470 1.1956 0.0184 H 1 <0> 0.1115 12 H3 -2.1846 3.6567 0.0422 H 1 <0> 0.1218 13 H4 2.0886 3.7149 0.0009 H 1 <0> 0.1246 14 H5 2.1177 1.2536 -0.0114 H 1 <0> 0.1119 15 O3 -0.2448 7.4596 -1.3045 O.3 1 <0> -1.1678 16 O4 1.2810 5.5170 -2.2048 O.3 1 <0> -1.1772 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 1 14 8 9 2 15 8 15 1 16 8 16 1 @MOLECULE ZINC01529491 23 23 0 0 0 SMALL USER_CHARGES (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal @ATOM 1 C1 -2.5357 8.0699 0.0587 C.3 1 <0> 0.0228 2 O1 -3.7968 7.3980 0.0610 O.3 1 <0> -0.3062 3 C2 -3.7720 6.0383 0.0531 C.ar 1 <0> 0.0997 4 C3 -2.5639 5.3703 0.0492 C.ar 1 <0> -0.1701 5 C4 -2.5424 3.9698 0.0357 C.ar 1 <0> -0.0582 6 C5 -3.7472 3.2552 0.0375 C.ar 1 <0> -0.1141 7 C6 -4.9472 3.9302 0.0468 C.ar 1 <0> -0.1101 8 C7 -4.9672 5.3192 0.0549 C.ar 1 <0> 0.0934 9 O2 -6.1540 5.9789 0.0650 O.3 1 <0> -0.4848 10 C8 -1.2614 3.2532 0.0257 C.2 1 <0> -0.0125 11 C9 -1.2430 1.8978 0.0183 C.2 1 <0> -0.2513 12 C10 -0.0144 1.2105 0.0087 C.2 1 <0> 0.3640 13 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4641 14 H1 -1.9690 7.7822 0.9443 H 1 <0> 0.0572 15 H2 -1.9778 7.7924 -0.8356 H 1 <0> 0.0577 16 H3 -2.6982 9.1477 0.0657 H 1 <0> 0.1044 17 H4 -1.6379 5.9261 0.0527 H 1 <0> 0.1394 18 H5 -3.7347 2.1753 0.0320 H 1 <0> 0.1368 19 H6 -5.8755 3.3782 0.0482 H 1 <0> 0.1424 20 H7 -6.4931 6.1650 0.9512 H 1 <0> 0.3915 21 H8 -0.3335 3.8059 0.0243 H 1 <0> 0.1352 22 H9 -2.1709 1.3451 0.0197 H 1 <0> 0.1345 23 H10 0.9135 1.7632 0.0028 H 1 <0> 0.0925 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 2 19 10 21 1 20 11 12 1 21 11 22 1 22 12 13 2 23 12 23 1 @MOLECULE ZINC01529489 21 20 0 0 0 SMALL USER_CHARGES heptanedioic acid @ATOM 1 C1 2.7554 5.0768 0.0030 C.3 1 <0> -0.1188 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0979 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.1564 4 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4588 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6410 6 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.0979 7 C6 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1564 8 C7 5.7151 7.5063 -0.0122 C.2 1 <0> 0.4588 9 O2 6.6023 6.6862 -0.0251 O.co2 1 <0> -0.6409 10 H1 2.2476 5.4646 -0.8801 H 1 <0> 0.0504 11 H2 2.2646 5.4550 0.8998 H 1 <0> 0.0504 12 H3 3.2039 3.1603 0.8785 H 1 <0> 0.0575 13 H4 3.1869 3.1698 -0.9014 H 1 <0> 0.0575 14 H5 0.7271 3.4820 -0.8762 H 1 <0> 0.0598 15 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0598 16 H7 4.7244 5.1428 0.8746 H 1 <0> 0.0575 17 H8 4.7074 5.1524 -0.9053 H 1 <0> 0.0575 18 H9 3.7681 7.4471 -0.8840 H 1 <0> 0.0598 19 H10 3.7851 7.4376 0.8959 H 1 <0> 0.0598 20 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7890 21 O4 6.0113 8.8155 -0.0080 O.co2 1 <0> -0.7890 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 2 12 4 20 1 13 6 7 1 14 6 16 1 15 6 17 1 16 7 8 1 17 7 18 1 18 7 19 1 19 8 9 2 20 8 21 1 @MOLECULE ZINC06030257 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1286 6.8080 9.6390 C.3 1 <0> -0.1879 2 C2 0.8153 6.1481 8.4415 C.3 1 <0> 0.1118 3 H1 1.3609 5.2659 8.7763 H 1 <0> 0.0956 4 C3 -0.2392 5.7356 7.4126 C.3 1 <0> -0.1121 5 H2 -0.9862 5.0910 7.8758 H 1 <0> 0.0760 6 C4 -0.9152 6.9898 6.8044 C.3 1 <0> -0.1192 7 C5 -0.6921 6.9071 5.2696 C.3 1 <0> -0.1148 8 C6 -0.4838 5.4073 5.0342 C.3 1 <0> -0.0810 9 H3 -1.4374 4.8809 5.0752 H 1 <0> 0.0687 10 C7 0.4112 5.0030 6.2369 C.3 1 <0> -0.0568 11 C8 0.4403 3.4881 6.2923 C.3 1 <0> -0.1023 12 C9 1.1287 2.9964 5.0079 C.3 1 <0> -0.1178 13 C10 0.4077 3.5019 3.7629 C.3 1 <0> -0.0653 14 H4 -0.5883 3.0597 3.7416 H 1 <0> 0.0619 15 C11 0.2715 5.0324 3.7731 C.3 1 <0> -0.0746 16 H5 1.2607 5.4901 3.7865 H 1 <0> 0.0836 17 C12 -0.4866 5.4774 2.5219 C.3 1 <0> -0.1126 18 C13 0.2889 5.0453 1.2758 C.3 1 <0> -0.1178 19 C14 0.3927 3.5188 1.2650 C.3 1 <0> -0.0676 20 H6 -0.5961 3.0602 1.2685 H 1 <0> 0.0788 21 C15 1.1665 3.0711 2.5071 C.3 1 <0> -0.0445 22 C16 1.3096 1.5477 2.4961 C.3 1 <0> -0.1055 23 C17 2.0636 1.1140 1.2377 C.3 1 <0> -0.1544 24 C18 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1050 25 H7 1.8231 1.2524 -0.8987 H 1 <0> 0.0502 26 C19 1.1449 3.0852 0.0080 C.3 1 <0> -0.1108 27 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5631 28 C20 2.5547 3.7145 2.5033 C.3 1 <0> -0.1517 29 C21 1.8287 5.5405 6.0306 C.3 1 <0> -0.1357 30 O2 1.7262 7.0736 7.8452 O.3 1 <0> -0.5536 31 H8 -0.5662 6.1020 10.0938 H 1 <0> 0.0636 32 H9 0.8799 7.1019 10.3720 H 1 <0> 0.0618 33 H10 -0.4170 7.6902 9.3042 H 1 <0> 0.0585 34 H11 -0.4531 7.8935 7.2015 H 1 <0> 0.0604 35 H12 -1.9820 6.9853 7.0281 H 1 <0> 0.0641 36 H13 0.1945 7.4702 4.9778 H 1 <0> 0.0683 37 H14 -1.5709 7.2636 4.7322 H 1 <0> 0.0626 38 H15 1.0052 3.1597 7.1647 H 1 <0> 0.0592 39 H16 -0.5767 3.0992 6.3415 H 1 <0> 0.0589 40 H17 1.1324 1.9064 5.0000 H 1 <0> 0.0593 41 H18 2.1577 3.3556 4.9947 H 1 <0> 0.0693 42 H19 -1.4747 5.0173 2.5127 H 1 <0> 0.0581 43 H20 -0.5911 6.5624 2.5269 H 1 <0> 0.0594 44 H21 -0.2500 5.3644 0.3837 H 1 <0> 0.0571 45 H22 1.2777 5.5039 1.2862 H 1 <0> 0.0662 46 H23 0.3204 1.0900 2.5026 H 1 <0> 0.0658 47 H24 1.8632 1.2287 3.3792 H 1 <0> 0.0623 48 H25 2.1649 0.0287 1.2307 H 1 <0> 0.0610 49 H26 3.0530 1.5714 1.2311 H 1 <0> 0.0732 50 H27 2.1345 3.5421 0.0021 H 1 <0> 0.0761 51 H28 0.5919 3.4045 -0.8754 H 1 <0> 0.0662 52 H29 0.0021 -0.0041 0.0020 H 1 <0> 0.3744 53 H30 3.0952 3.4070 1.6081 H 1 <0> 0.0556 54 H31 2.4523 4.7996 2.5111 H 1 <0> 0.0608 55 H32 3.1055 3.3952 3.3880 H 1 <0> 0.0547 56 H33 1.7976 6.6273 5.9536 H 1 <0> 0.0686 57 H34 2.4527 5.2541 6.8772 H 1 <0> 0.0550 58 H35 2.2458 5.1231 5.1142 H 1 <0> 0.0493 59 H36 1.3089 7.8845 7.5236 H 1 <0> 0.3677 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 34 1 13 6 35 1 14 7 8 1 15 7 36 1 16 7 37 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 29 1 22 11 12 1 23 11 38 1 24 11 39 1 25 12 13 1 26 12 40 1 27 12 41 1 28 13 14 1 29 13 21 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 42 1 35 17 43 1 36 18 19 1 37 18 44 1 38 18 45 1 39 19 20 1 40 19 26 1 41 19 21 1 42 21 22 1 43 21 28 1 44 22 23 1 45 22 46 1 46 22 47 1 47 23 24 1 48 23 48 1 49 23 49 1 50 24 25 1 51 24 26 1 52 24 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 @MOLECULE ZINC01529484 21 21 0 0 0 SMALL USER_CHARGES 4-[(E)-3-hydroxyprop-1-enyl]phenol @ATOM 1 C1 -2.0472 2.5435 3.5632 C.ar 1 <0> -0.0967 2 C2 -2.6977 2.9827 4.6965 C.ar 1 <0> -0.1429 3 C3 -2.9263 2.1084 5.7509 C.ar 1 <0> 0.1058 4 C4 -2.5061 0.7876 5.6659 C.ar 1 <0> -0.1442 5 C5 -1.8605 0.3393 4.5334 C.ar 1 <0> -0.0909 6 C6 -1.6289 1.2150 3.4715 C.ar 1 <0> -0.0670 7 C7 -0.9372 0.7385 2.2557 C.2 1 <0> -0.1077 8 C8 -0.7181 1.5718 1.2479 C.2 1 <0> -0.1445 9 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1042 10 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5709 11 O2 -3.5622 2.5466 6.8687 O.3 1 <0> -0.4996 12 H1 -1.8658 3.2252 2.7454 H 1 <0> 0.1304 13 H2 -3.0256 4.0093 4.7665 H 1 <0> 0.1310 14 H3 -2.6857 0.1107 6.4880 H 1 <0> 0.1312 15 H4 -1.5340 -0.6881 4.4681 H 1 <0> 0.1301 16 H5 -0.6102 -0.2886 2.1880 H 1 <0> 0.1220 17 H6 -1.0451 2.5989 1.3156 H 1 <0> 0.1209 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0536 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0595 20 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3836 21 H10 -2.9689 2.8979 7.5466 H 1 <0> 0.3920 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE ZINC01529450 12 11 0 0 0 SMALL USER_CHARGES but-2-yne-1,4-diol @ATOM 1 C1 0.9056 5.6620 0.0238 C.3 1 <0> 0.1899 2 C2 1.0417 4.1964 0.0146 C.1 1 <0> -0.1632 3 C3 1.1502 3.0274 0.0073 C.1 1 <0> -0.1632 4 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1899 5 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5685 6 O2 2.2030 6.2610 0.0146 O.3 1 <0> -0.5685 7 H1 0.3519 5.9810 -0.8592 H 1 <0> 0.0749 8 H2 0.3689 5.9715 0.9206 H 1 <0> 0.0768 9 H3 1.8401 1.2428 0.8812 H 1 <0> 0.0768 10 H4 1.8231 1.2523 -0.8987 H 1 <0> 0.0749 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3901 12 H6 2.1899 7.2279 0.0200 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 3 6 3 4 1 7 4 5 1 8 4 9 1 9 4 10 1 10 5 11 1 11 6 12 1 @MOLECULE ZINC01529437 13 12 0 0 0 SMALL USER_CHARGES propane-1,3-diol @ATOM 1 C1 1.1449 3.0852 0.0077 C.3 1 <0> -0.1258 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0789 3 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5734 4 C3 2.5340 3.7264 -0.0021 C.3 1 <0> 0.0790 5 O2 2.4018 5.1493 0.0068 O.3 1 <0> -0.5734 6 H1 0.5912 3.4042 -0.8753 H 1 <0> 0.0776 7 H2 0.6082 3.3946 0.9045 H 1 <0> 0.0775 8 H3 1.8401 1.2428 0.8812 H 1 <0> 0.0481 9 H4 1.8231 1.2523 -0.8987 H 1 <0> 0.0481 10 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3836 11 H6 3.0877 3.4074 0.8809 H 1 <0> 0.0481 12 H7 3.0707 3.4170 -0.8989 H 1 <0> 0.0481 13 H8 3.2450 5.6227 0.0013 H 1 <0> 0.3836 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE ZINC01529432 25 25 0 0 0 SMALL USER_CHARGES 4-(2-methylaminoethyl)phenol @ATOM 1 C1 1.2273 -4.6781 -2.8475 C.3 1 <0> -0.0434 2 C2 1.2174 -2.6898 -1.4659 C.3 1 <0> -0.0048 3 C3 1.2256 -2.1871 -0.0209 C.3 1 <0> -0.0996 4 C4 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.1223 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0910 6 C6 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1429 7 C7 1.1759 2.0860 0.0020 C.ar 1 <0> 0.1268 8 C8 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1429 9 C9 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0910 10 O1 1.1601 3.4449 0.0090 O.3 1 <0> -0.4977 11 H1 0.3282 -4.3364 -3.3604 H 1 <0> 0.1226 12 H2 2.1080 -4.3157 -3.3777 H 1 <0> 0.1226 13 H3 1.2402 -5.7678 -2.8241 H 1 <0> 0.1258 14 H4 0.3183 -2.3343 -1.9692 H 1 <0> 0.1323 15 H5 2.0981 -2.3135 -1.9865 H 1 <0> 0.1323 16 H6 2.1247 -2.5426 0.4824 H 1 <0> 0.0958 17 H7 0.3449 -2.5634 0.4997 H 1 <0> 0.0958 18 H8 -0.9260 -0.5563 0.0083 H 1 <0> 0.1293 19 H9 -0.9589 1.9049 0.0169 H 1 <0> 0.1363 20 H10 3.3144 1.9547 -0.0186 H 1 <0> 0.1363 21 H11 3.3387 -0.5065 -0.0325 H 1 <0> 0.1294 22 H12 1.1638 3.8337 0.8944 H 1 <0> 0.4011 23 N1 1.2347 -4.1648 -1.4647 N.4 1 <0> -0.5203 24 H13 2.0816 -4.4932 -0.9860 H 1 <0> 0.4347 25 H14 0.4051 -4.5128 -0.9698 H 1 <0> 0.4347 @BOND 1 1 11 1 2 1 12 1 3 1 13 1 4 1 23 1 5 2 3 1 6 2 14 1 7 2 15 1 8 2 23 1 9 3 4 1 10 3 16 1 11 3 17 1 12 4 9 ar 13 4 5 ar 14 5 6 ar 15 5 18 1 16 6 7 ar 17 6 19 1 18 7 8 ar 19 7 10 1 20 8 9 ar 21 8 20 1 22 9 21 1 23 10 22 1 24 23 24 1 25 23 25 1 @MOLECULE ZINC01529359 16 16 0 0 0 SMALL USER_CHARGES 2-oxo-2-phenyl-acetic acid @ATOM 1 C1 -0.0889 4.1858 -0.6685 C.ar 1 <0> -0.1021 2 C2 1.1129 3.5599 -0.3841 C.ar 1 <0> -0.1487 3 C3 1.1508 2.1995 -0.1651 C.ar 1 <0> -0.0733 4 C4 -0.0295 1.4510 -0.2309 C.ar 1 <0> -0.1594 5 C5 -1.2391 2.0901 -0.5246 C.ar 1 <0> -0.0616 6 C6 -1.2611 3.4521 -0.7358 C.ar 1 <0> -0.1470 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3561 8 O1 1.0658 -0.5806 0.0956 O.2 1 <0> -0.4438 9 C8 -1.2743 -0.7685 0.1228 C.2 1 <0> 0.4390 10 O2 -2.3346 -0.1799 0.1362 O.co2 1 <0> -0.6039 11 H1 -0.1120 5.2520 -0.8392 H 1 <0> 0.1177 12 H2 2.0230 4.1392 -0.3334 H 1 <0> 0.1199 13 H3 2.0891 1.7127 0.0563 H 1 <0> 0.1260 14 H4 -2.1536 1.5185 -0.5815 H 1 <0> 0.1728 15 H5 -2.1945 3.9475 -0.9589 H 1 <0> 0.1228 16 O3 -1.2485 -2.1105 0.2167 O.co2 1 <0> -0.7146 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 16 1 @MOLECULE ZINC01529317 32 32 0 0 0 SMALL USER_CHARGES 6-[(4S,5R)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid @ATOM 1 C1 2.0260 1.5911 1.2492 C.3 1 <0> -0.1652 2 C2 1.1757 1.8341 0.0007 C.3 1 <0> 0.1211 3 H1 1.7643 1.6706 -0.9020 H 1 <0> 0.0906 4 C3 0.5904 3.2596 0.0139 C.3 1 <0> 0.1233 5 H2 0.8883 3.8039 -0.8822 H 1 <0> 0.0929 6 N1 -0.8641 3.0431 0.0267 N.am 1 <0> -0.7324 7 C4 -1.1132 1.7270 0.0161 C.2 1 <0> 0.7004 8 O1 -2.2379 1.2652 0.0184 O.2 1 <0> -0.5946 9 N2 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7391 10 C5 1.0356 4.0113 1.2700 C.3 1 <0> -0.1304 11 C6 0.5457 5.4590 1.1985 C.3 1 <0> -0.1200 12 C7 0.9909 6.2107 2.4545 C.3 1 <0> -0.1185 13 C8 0.5010 7.6584 2.3830 C.3 1 <0> -0.0990 14 C9 0.9462 8.4101 3.6390 C.3 1 <0> -0.1582 15 C10 0.4637 9.8360 3.5686 C.2 1 <0> 0.4566 16 O2 -0.1711 10.2124 2.6119 O.co2 1 <0> -0.6425 17 H3 2.3708 0.5571 1.2584 H 1 <0> 0.0608 18 H4 2.8859 2.2608 1.2392 H 1 <0> 0.0772 19 H5 1.4270 1.7822 2.1396 H 1 <0> 0.0681 20 H6 -1.5363 3.7423 0.0369 H 1 <0> 0.4302 21 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4264 22 H8 0.6137 3.5281 2.1513 H 1 <0> 0.0720 23 H9 2.1236 3.9987 1.3345 H 1 <0> 0.0818 24 H10 0.9676 5.9422 0.3172 H 1 <0> 0.0640 25 H11 -0.5423 5.4716 1.1340 H 1 <0> 0.0599 26 H12 0.5690 5.7275 3.3358 H 1 <0> 0.0563 27 H13 2.0789 6.1980 2.5190 H 1 <0> 0.0576 28 H14 0.9229 8.1416 1.5017 H 1 <0> 0.0591 29 H15 -0.5870 7.6710 2.3185 H 1 <0> 0.0587 30 H16 0.5244 7.9269 4.5203 H 1 <0> 0.0612 31 H17 2.0342 8.3974 3.7035 H 1 <0> 0.0614 32 O3 0.7392 10.6879 4.5686 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 am 12 6 20 1 13 7 8 2 14 7 9 am 15 9 21 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 28 1 27 13 29 1 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC01529316 32 32 0 0 0 SMALL USER_CHARGES 6-[(4S,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid @ATOM 1 C1 -1.0260 0.2238 5.8786 C.3 1 <0> -0.1625 2 C2 -0.0232 1.0074 5.0293 C.3 1 <0> 0.1197 3 H1 0.8255 0.3786 4.7603 H 1 <0> 0.0934 4 C3 -0.7050 1.5658 3.7651 C.3 1 <0> 0.1232 5 H2 -1.7573 1.2827 3.7412 H 1 <0> 0.0938 6 N1 -0.5656 3.0235 3.9005 N.am 1 <0> -0.7334 7 C4 0.0870 3.2962 5.0417 C.2 1 <0> 0.7004 8 O1 0.3410 4.4284 5.4048 O.2 1 <0> -0.5939 9 N2 0.4311 2.2092 5.7447 N.am 1 <0> -0.7386 10 C5 0.0111 1.0724 2.5063 C.3 1 <0> -0.1294 11 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1185 12 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1190 13 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0989 14 C9 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1583 15 C10 -0.7654 1.5984 -3.7112 C.2 1 <0> 0.4566 16 O2 -1.7560 2.2791 -3.5872 O.co2 1 <0> -0.6425 17 H3 -1.4250 -0.6065 5.2960 H 1 <0> 0.0750 18 H4 -0.5261 -0.1627 6.7668 H 1 <0> 0.0640 19 H5 -1.8413 0.8824 6.1782 H 1 <0> 0.0627 20 H6 -0.8922 3.6806 3.2661 H 1 <0> 0.4305 21 H7 0.9047 2.2140 6.5912 H 1 <0> 0.4265 22 H8 0.0259 -0.0175 2.5003 H 1 <0> 0.0786 23 H9 1.0337 1.4497 2.4986 H 1 <0> 0.0697 24 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0606 25 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0645 26 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0578 27 H13 1.0099 1.4631 0.0003 H 1 <0> 0.0566 28 H14 -1.7753 1.2154 -1.2238 H 1 <0> 0.0592 29 H15 -0.7675 2.6825 -1.2255 H 1 <0> 0.0588 30 H16 0.9860 1.4765 -2.4981 H 1 <0> 0.0613 31 H17 -0.0218 0.0093 -2.4963 H 1 <0> 0.0615 32 O3 -0.3141 1.2870 -4.9364 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 am 12 6 20 1 13 7 8 2 14 7 9 am 15 9 21 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 28 1 27 13 29 1 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC01529315 32 32 0 0 0 SMALL USER_CHARGES 6-[(4R,5R)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid @ATOM 1 C1 2.4440 0.5071 -0.0186 C.3 1 <0> -0.1625 2 C2 1.4227 1.6463 -0.0027 C.3 1 <0> 0.1195 3 H1 1.5862 2.2960 0.8571 H 1 <0> 0.0933 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1234 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0940 6 N1 -0.6014 1.6009 -1.2372 N.am 1 <0> -0.7324 7 C4 0.3113 2.3383 -1.8833 C.2 1 <0> 0.7005 8 O1 0.0896 2.8858 -2.9461 O.2 1 <0> -0.5946 9 N2 1.4905 2.4177 -1.2528 N.am 1 <0> -0.7391 10 C5 -0.7826 1.6043 1.2243 C.3 1 <0> -0.1293 11 C6 -2.1770 0.9752 1.2513 C.3 1 <0> -0.1186 12 C7 -2.9470 1.4937 2.4676 C.3 1 <0> -0.1190 13 C8 -4.3414 0.8646 2.4946 C.3 1 <0> -0.0989 14 C9 -5.1113 1.3831 3.7109 C.3 1 <0> -0.1583 15 C10 -6.4848 0.7634 3.7375 C.2 1 <0> 0.4566 16 O2 -6.8140 -0.0132 2.8724 O.co2 1 <0> -0.6425 17 H3 2.2954 -0.1016 -0.9104 H 1 <0> 0.0626 18 H4 3.4517 0.9226 -0.0259 H 1 <0> 0.0641 19 H5 2.3124 -0.1112 0.8694 H 1 <0> 0.0749 20 H6 -1.5067 1.4333 -1.5423 H 1 <0> 0.4302 21 H7 2.2659 2.9063 -1.5704 H 1 <0> 0.4264 22 H8 -0.2460 1.3376 2.1347 H 1 <0> 0.0789 23 H9 -0.8744 2.6886 1.1610 H 1 <0> 0.0698 24 H10 -2.7137 1.2419 0.3408 H 1 <0> 0.0606 25 H11 -2.0853 -0.1091 1.3146 H 1 <0> 0.0645 26 H12 -2.4103 1.2270 3.3780 H 1 <0> 0.0578 27 H13 -3.0387 2.5780 2.4043 H 1 <0> 0.0566 28 H14 -4.8780 1.1313 1.5841 H 1 <0> 0.0589 29 H15 -4.2496 -0.2197 2.5579 H 1 <0> 0.0592 30 H16 -4.5747 1.1164 4.6213 H 1 <0> 0.0615 31 H17 -5.2031 2.4674 3.6476 H 1 <0> 0.0613 32 O3 -7.3423 1.0743 4.7222 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 am 12 6 20 1 13 7 8 2 14 7 9 am 15 9 21 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 28 1 27 13 29 1 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC01529314 32 32 0 0 0 SMALL USER_CHARGES 6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid @ATOM 1 C1 1.2424 4.0797 -1.2459 C.3 1 <0> -0.1655 2 C2 0.7267 3.3800 0.0133 C.3 1 <0> 0.1210 3 H1 1.1134 3.8694 0.9072 H 1 <0> 0.0907 4 C3 -0.8141 3.3590 0.0279 C.3 1 <0> 0.1235 5 H2 -1.1947 3.8374 0.9303 H 1 <0> 0.0934 6 N1 -1.1471 1.9267 0.0176 N.am 1 <0> -0.7324 7 C4 -0.0144 1.2117 0.0087 C.2 1 <0> 0.7003 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5947 9 N2 1.0984 1.9572 0.0021 N.am 1 <0> -0.7391 10 C5 -1.3724 4.0441 -1.2211 C.3 1 <0> -0.1305 11 C6 -2.8973 4.1204 -1.1223 C.3 1 <0> -0.1199 12 C7 -3.4555 4.8055 -2.3713 C.3 1 <0> -0.1186 13 C8 -4.9805 4.8818 -2.2726 C.3 1 <0> -0.0990 14 C9 -5.5387 5.5668 -3.5216 C.3 1 <0> -0.1582 15 C10 -7.0407 5.6420 -3.4243 C.2 1 <0> 0.4566 16 O2 -7.6066 5.1937 -2.4555 O.co2 1 <0> -0.6425 17 H3 0.8286 3.5914 -2.1282 H 1 <0> 0.0680 18 H4 0.9355 5.1255 -1.2319 H 1 <0> 0.0771 19 H5 2.3304 4.0206 -1.2746 H 1 <0> 0.0607 20 H6 -2.0443 1.5582 0.0196 H 1 <0> 0.4303 21 H7 2.0053 1.6133 -0.0084 H 1 <0> 0.4264 22 H8 -0.9623 5.0511 -1.2971 H 1 <0> 0.0816 23 H9 -1.0938 3.4707 -2.1052 H 1 <0> 0.0720 24 H10 -3.3073 3.1133 -1.0464 H 1 <0> 0.0598 25 H11 -3.1759 4.6938 -0.2382 H 1 <0> 0.0641 26 H12 -3.0455 5.8125 -2.4473 H 1 <0> 0.0576 27 H13 -3.1769 4.2321 -3.2554 H 1 <0> 0.0563 28 H14 -5.3905 3.8747 -2.1966 H 1 <0> 0.0587 29 H15 -5.2591 5.4552 -1.3885 H 1 <0> 0.0591 30 H16 -5.1287 6.5739 -3.5975 H 1 <0> 0.0614 31 H17 -5.2601 4.9934 -4.4057 H 1 <0> 0.0612 32 O3 -7.7499 6.2071 -4.4140 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 am 12 6 20 1 13 7 8 2 14 7 9 am 15 9 21 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 11 24 1 21 11 25 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 28 1 27 13 29 1 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC03861213 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0886 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1003 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0876 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0943 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0743 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0838 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0838 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0587 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0878 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2260 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1077 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3741 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.5654 14 O3 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5493 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5627 16 O5 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5514 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5678 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0756 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0548 20 H8 2.3653 -2.0531 0.1857 H 1 <0> 0.3896 21 H9 -0.2092 -4.2863 2.0604 H 1 <0> 0.3868 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3935 23 H11 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3935 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3842 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC03860326 23 23 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 2.0660 1.1145 1.2385 C.3 1 <0> -0.1676 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0750 3 H1 1.8230 1.2556 -0.8998 H 1 <0> 0.0745 4 C3 1.1468 3.0870 0.0189 C.3 1 <0> 0.0885 5 H2 0.6413 3.4189 -0.8880 H 1 <0> 0.0731 6 C4 2.5398 3.7183 0.0884 C.3 1 <0> 0.1053 7 H3 3.1054 3.4500 -0.8039 H 1 <0> 0.0871 8 O1 3.2222 3.2367 1.2480 O.3 1 <0> -0.3742 9 C5 3.4235 1.8219 1.2610 C.3 1 <0> 0.2580 10 H4 3.9654 1.5400 2.1637 H 1 <0> 0.1054 11 O2 4.1802 1.4377 0.1113 O.3 1 <0> -0.5816 12 C6 2.4070 5.2403 0.1699 C.3 1 <0> 0.0868 13 O3 3.7053 5.8351 0.1186 O.3 1 <0> -0.5692 14 O4 0.3861 3.4815 1.1625 O.3 1 <0> -0.5496 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5667 16 H5 1.5044 1.3755 2.1355 H 1 <0> 0.0996 17 H6 2.2170 0.0356 1.2044 H 1 <0> 0.0835 18 H7 5.0538 1.8489 0.0600 H 1 <0> 0.3894 19 H8 1.8100 5.5984 -0.6688 H 1 <0> 0.0612 20 H9 1.9192 5.5129 1.1057 H 1 <0> 0.0662 21 H10 3.6976 6.8009 0.1656 H 1 <0> 0.3832 22 H11 -0.5077 3.1132 1.1864 H 1 <0> 0.3854 23 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3867 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 18 1 18 12 13 1 19 12 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC01530006 26 27 0 0 0 SMALL USER_CHARGES 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene @ATOM 1 C1 -0.0166 1.3755 0.0096 C.ar 1 <0> -0.0800 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1083 3 C3 1.2089 -0.6824 -0.0131 C.ar 1 <0> -0.0242 4 C4 2.4027 0.0188 -0.0203 C.ar 1 <0> -0.1087 5 C5 2.3953 1.3985 -0.0124 C.ar 1 <0> -0.0775 6 C6 1.1827 2.0866 0.0020 C.ar 1 <0> -0.0526 7 C7 1.1686 3.5688 0.0096 C.2 1 <0> -0.0101 8 C8 0.6810 4.2297 1.0708 C.2 1 <0> -0.0232 9 Cl1 0.6645 5.9656 1.0797 Cl 1 <0> -0.0172 10 Cl2 0.0667 3.3489 2.4348 Cl 1 <0> -0.0172 11 C9 1.6932 4.3209 -1.1550 C.ar 1 <0> -0.0525 12 C10 1.0590 4.2250 -2.3930 C.ar 1 <0> -0.0775 13 C11 1.5483 4.9314 -3.4726 C.ar 1 <0> -0.1087 14 C12 2.6734 5.7256 -3.3308 C.ar 1 <0> -0.0242 15 C13 3.3103 5.8199 -2.1051 C.ar 1 <0> -0.1083 16 C14 2.8259 5.1222 -1.0177 C.ar 1 <0> -0.0801 17 Cl3 3.2874 6.6069 -4.6946 Cl 1 <0> -0.0634 18 Cl4 1.2254 -2.4183 -0.0226 Cl 1 <0> -0.0634 19 H1 -0.9586 1.9037 0.0169 H 1 <0> 0.1350 20 H2 -0.9263 -0.5558 0.0083 H 1 <0> 0.1391 21 H3 3.3415 -0.5151 -0.0318 H 1 <0> 0.1390 22 H4 3.3271 1.9446 -0.0173 H 1 <0> 0.1354 23 H5 0.1837 3.6025 -2.5056 H 1 <0> 0.1354 24 H6 1.0552 4.8613 -4.4309 H 1 <0> 0.1390 25 H7 4.1877 6.4408 -1.9998 H 1 <0> 0.1391 26 H8 3.3231 5.1969 -0.0619 H 1 <0> 0.1350 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 10 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 23 1 21 13 14 ar 22 13 24 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 25 1 27 16 26 1 @MOLECULE ZINC03860327 23 23 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 1.4237 1.6178 -0.0028 C.3 1 <0> -0.1734 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0748 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0687 4 C3 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0852 5 H2 -1.7496 1.1765 -1.2669 H 1 <0> 0.0773 6 C4 0.0279 1.1595 -2.4865 C.3 1 <0> 0.1141 7 H3 0.0507 0.0710 -2.5385 H 1 <0> 0.0822 8 O1 1.3642 1.6615 -2.4184 O.3 1 <0> -0.3867 9 C5 2.1115 1.1813 -1.2990 C.3 1 <0> 0.2725 10 H4 2.1615 0.0930 -1.3352 H 1 <0> 0.0531 11 O2 3.4340 1.7208 -1.3418 O.3 1 <0> -0.5418 12 C6 -0.6631 1.7155 -3.7332 C.3 1 <0> 0.0872 13 O3 -0.0113 1.2149 -4.9023 O.3 1 <0> -0.5692 14 O4 -0.8197 3.0216 -1.1973 O.3 1 <0> -0.5458 15 O5 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5604 16 H5 1.4094 2.7063 0.0532 H 1 <0> 0.0964 17 H6 1.9677 1.2153 0.8516 H 1 <0> 0.0837 18 H7 3.9298 1.4841 -2.1376 H 1 <0> 0.3905 19 H8 -1.7078 1.4049 -3.7386 H 1 <0> 0.0639 20 H9 -0.6077 2.8041 -3.7243 H 1 <0> 0.0683 21 H10 -0.3975 1.5271 -5.7320 H 1 <0> 0.3843 22 H11 -1.2922 3.3685 -0.4282 H 1 <0> 0.3865 23 H12 -0.2724 1.2647 2.0085 H 1 <0> 0.3885 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 18 1 18 12 13 1 19 12 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC00167136 18 17 0 0 0 SMALL USER_CHARGES 3-methylpentanedioic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1407 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0536 3 C3 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1533 4 C4 2.1871 1.0185 1.1506 C.2 1 <0> 0.4627 5 O1 1.6400 0.2485 1.9040 O.co2 1 <0> -0.6325 6 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1533 7 C6 -2.1255 0.9734 -1.2852 C.2 1 <0> 0.4626 8 O2 -2.4761 0.2054 -0.4208 O.co2 1 <0> -0.6325 9 H1 -0.2017 1.2182 2.1499 H 1 <0> 0.0648 10 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0191 11 H3 -1.7514 1.2020 1.2746 H 1 <0> 0.0648 12 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0663 13 H5 1.9050 1.3387 -0.9404 H 1 <0> 0.0547 14 H6 1.4101 2.7011 0.0927 H 1 <0> 0.0552 15 H7 -0.8452 2.6775 -1.1811 H 1 <0> 0.0552 16 H8 -0.1944 1.3168 -2.1261 H 1 <0> 0.0547 17 O3 3.4758 1.3422 1.3409 O.co2 1 <0> -0.7971 18 O4 -2.9589 1.2749 -2.2934 O.co2 1 <0> -0.7971 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 17 1 13 6 7 1 14 6 15 1 15 6 16 1 16 7 8 2 17 7 18 1 @MOLECULE ZINC05339839 27 26 0 0 0 SMALL USER_CHARGES 3,7-dimethylocta-2,6-dienoic acid @ATOM 1 C1 6.7333 4.1623 -2.0593 C.3 1 <0> -0.1095 2 C2 6.7017 2.6925 -1.7280 C.2 1 <0> -0.1791 3 C3 5.6504 2.1756 -1.1417 C.2 1 <0> -0.1195 4 C4 4.5298 3.0705 -0.6785 C.3 1 <0> -0.0784 5 C5 4.2528 2.8150 0.8044 C.3 1 <0> -0.0686 6 C6 3.1323 3.7099 1.2675 C.2 1 <0> -0.1165 7 C7 1.8688 3.3084 1.1515 C.2 1 <0> -0.1883 8 C8 1.5541 2.0758 0.4159 C.2 1 <0> 0.4752 9 O1 2.4422 1.4490 -0.1276 O.co2 1 <0> -0.6221 10 C9 3.4424 5.0595 1.8621 C.3 1 <0> -0.1113 11 C10 7.8795 1.8172 -2.0712 C.3 1 <0> -0.1070 12 H1 7.0655 4.7244 -1.1865 H 1 <0> 0.0577 13 H2 7.4228 4.3337 -2.8859 H 1 <0> 0.0521 14 H3 5.7344 4.4919 -2.3451 H 1 <0> 0.0638 15 H4 5.5868 1.1082 -0.9902 H 1 <0> 0.1068 16 H5 3.6315 2.8574 -1.2579 H 1 <0> 0.0877 17 H6 4.8150 4.1130 -0.8205 H 1 <0> 0.0503 18 H7 5.1511 3.0282 1.3838 H 1 <0> 0.0373 19 H8 3.9677 1.7726 0.9464 H 1 <0> 0.1024 20 H9 1.0746 3.8885 1.5979 H 1 <0> 0.0979 21 H10 3.5658 4.9617 2.9407 H 1 <0> 0.0586 22 H11 4.3628 5.4464 1.4248 H 1 <0> 0.0575 23 H12 2.6230 5.7466 1.6510 H 1 <0> 0.0568 24 H13 7.6749 0.7935 -1.7580 H 1 <0> 0.0570 25 H14 8.0482 1.8410 -3.1478 H 1 <0> 0.0549 26 H15 8.7672 2.1843 -1.5561 H 1 <0> 0.0569 27 O2 0.2804 1.6403 0.3440 O.co2 1 <0> -0.7727 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 2 16 6 10 1 17 7 8 1 18 7 20 1 19 8 9 2 20 8 27 1 21 10 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE ZINC00155456 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0224 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3007 3 C2 0.6051 -0.6064 -1.0545 C.ar 1 <0> 0.1373 4 C3 1.1720 0.1655 -2.0608 C.ar 1 <0> -0.1912 5 C4 1.7846 -0.4395 -3.1352 C.ar 1 <0> -0.0496 6 C5 1.8376 -1.8363 -3.2148 C.ar 1 <0> -0.1958 7 C6 1.2663 -2.6136 -2.1997 C.ar 1 <0> -0.1237 8 C7 0.6587 -1.9985 -1.1237 C.ar 1 <0> 0.0847 9 O2 0.1073 -2.7501 -0.1334 O.3 1 <0> -0.3051 10 C8 0.1987 -4.1697 -0.2689 C.3 1 <0> 0.0235 11 C9 2.4900 -2.4845 -4.3599 C.2 1 <0> 0.3849 12 O3 2.9840 -1.8095 -5.2384 O.2 1 <0> -0.4599 13 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0590 14 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0591 15 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1051 16 H4 1.1317 1.2430 -2.0005 H 1 <0> 0.1428 17 H5 2.2238 0.1632 -3.9164 H 1 <0> 0.1390 18 H6 1.3042 -3.6914 -2.2567 H 1 <0> 0.1454 19 H7 -0.2793 -4.6478 0.5861 H 1 <0> 0.1036 20 H8 -0.3024 -4.4802 -1.1858 H 1 <0> 0.0568 21 H9 1.2474 -4.4640 -0.3105 H 1 <0> 0.0568 22 H10 2.5300 -3.5621 -4.4197 H 1 <0> 0.1055 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 18 1 16 8 9 1 17 9 10 1 18 10 19 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 22 1 @MOLECULE ZINC01530011 28 29 0 0 0 SMALL USER_CHARGES 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene @ATOM 1 C1 -1.9856 0.2622 -1.2934 C.ar 1 <0> -0.0827 2 C2 -2.6807 0.1103 -2.4784 C.ar 1 <0> -0.1077 3 C3 -2.1514 0.6019 -3.6584 C.ar 1 <0> -0.0269 4 C4 -0.9293 1.2502 -3.6505 C.ar 1 <0> -0.1040 5 C5 -0.2378 1.4065 -2.4641 C.ar 1 <0> -0.1128 6 C6 -0.7671 0.9151 -1.2853 C.ar 1 <0> -0.0885 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0009 8 C8 -0.7224 2.0944 0.8742 C.ar 1 <0> -0.0979 9 C9 -0.8937 1.8474 2.2235 C.ar 1 <0> -0.0796 10 C10 -1.5395 2.7746 3.0195 C.ar 1 <0> -0.1117 11 C11 -2.0244 3.9450 2.4634 C.ar 1 <0> -0.0203 12 C12 -1.8576 4.1890 1.1119 C.ar 1 <0> -0.1116 13 C13 -1.2067 3.2637 0.3180 C.ar 1 <0> -0.0745 14 Cl1 -2.8414 5.1071 3.4613 Cl 1 <0> -0.0637 15 C14 1.4053 1.5772 -0.2898 C.3 1 <0> 0.1401 16 Cl2 1.3325 3.2435 -0.9747 Cl 1 <0> -0.0758 17 Cl3 2.3675 1.5957 1.2349 Cl 1 <0> -0.0754 18 Cl4 2.1869 0.4716 -1.4804 Cl 1 <0> -0.0750 19 Cl5 -3.0208 0.4057 -5.1482 Cl 1 <0> -0.0650 20 H1 -2.3966 -0.1253 -0.3729 H 1 <0> 0.1352 21 H2 -3.6347 -0.3959 -2.4839 H 1 <0> 0.1378 22 H3 -0.5158 1.6345 -4.5713 H 1 <0> 0.1369 23 H4 0.7161 1.9129 -2.4577 H 1 <0> 0.1442 24 H5 0.0360 0.1297 0.5291 H 1 <0> 0.1314 25 H6 -0.5191 0.9317 2.6566 H 1 <0> 0.1359 26 H7 -1.6695 2.5835 4.0745 H 1 <0> 0.1382 27 H8 -2.2356 5.1026 0.6773 H 1 <0> 0.1367 28 H9 -1.0760 3.4542 -0.7370 H 1 <0> 0.1359 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 24 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 12 ar 23 11 14 1 24 12 13 ar 25 12 27 1 26 13 28 1 27 15 16 1 28 15 17 1 29 15 18 1 @MOLECULE ZINC01620281 33 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3834 0.0096 C.ar 1 <0> -0.1740 2 C2 1.1661 2.0928 0.0022 C.ar 1 <0> -0.0439 3 C3 2.3867 1.4311 -0.0111 C.ar 1 <0> -0.1746 4 C4 2.4027 0.0459 -0.0117 C.ar 1 <0> 0.1566 5 C5 1.2166 -0.6718 -0.0093 C.ar 1 <0> -0.1754 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1529 7 O1 -1.1629 -0.7037 0.0061 O.3 1 <0> -0.4944 8 O2 3.5864 -0.6251 -0.0020 O.3 1 <0> -0.3051 9 C7 4.6678 0.0475 0.6494 C.3 1 <0> 0.0712 10 C8 4.9163 1.3826 -0.0524 C.3 1 <0> -0.1032 11 H1 5.2987 1.2355 -1.0625 H 1 <0> 0.1201 12 C9 3.6430 2.2465 -0.0300 C.3 1 <0> 0.1368 13 H2 3.6357 2.9178 -0.8888 H 1 <0> 0.1065 14 O3 3.7715 3.0007 1.1886 O.3 1 <0> -0.2842 15 C10 5.0856 3.1431 1.4780 C.ar 1 <0> 0.1236 16 C11 5.8621 2.2110 0.7837 C.ar 1 <0> -0.1773 17 C12 7.2411 2.1229 0.8920 C.ar 1 <0> -0.0332 18 C13 7.8161 3.0518 1.7610 C.ar 1 <0> -0.0025 19 C14 7.0518 3.9940 2.4626 C.ar 1 <0> 0.0723 20 C15 5.6649 4.0759 2.3487 C.ar 1 <0> -0.1159 21 O4 7.8833 4.7512 3.2184 O.3 1 <0> -0.3031 22 C16 9.1229 4.0166 3.2835 C.3 1 <0> 0.2117 23 O5 9.1215 3.2216 2.0799 O.3 1 <0> -0.3046 24 H3 -0.9600 1.9091 0.0260 H 1 <0> 0.1361 25 H4 1.1426 3.1725 0.0063 H 1 <0> 0.1352 26 H5 1.2390 -1.7516 -0.0167 H 1 <0> 0.1423 27 H6 -1.5061 -0.9015 -0.8761 H 1 <0> 0.3977 28 H7 4.4104 0.2264 1.6934 H 1 <0> 0.0716 29 H8 5.5664 -0.5669 0.5936 H 1 <0> 0.1199 30 H9 7.8237 1.3940 0.3484 H 1 <0> 0.1558 31 H10 5.0803 4.8043 2.8909 H 1 <0> 0.1580 32 H11 9.9721 4.6999 3.2890 H 1 <0> 0.1340 33 H12 9.1413 3.3756 4.1648 H 1 <0> 0.0892 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 12 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 27 1 14 8 9 1 15 9 10 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 16 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 17 18 ar 28 17 30 1 29 18 23 1 30 18 19 ar 31 19 20 ar 32 19 21 1 33 20 31 1 34 21 22 1 35 22 23 1 36 22 32 1 37 22 33 1 @MOLECULE ZINC03830643 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0185 1.5164 0.0104 C.3 1 <0> -0.1414 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1172 3 C3 -1.3772 -0.5625 0.1786 C.3 1 <0> -0.1080 4 C4 -1.9836 -0.3068 1.5877 C.3 1 <0> -0.1007 5 C5 -1.1063 -0.9360 2.6473 C.3 1 <0> -0.0712 6 H1 -0.9890 -2.0160 2.3040 H 1 <0> 0.0616 7 C6 0.3191 -0.4132 2.5391 C.3 1 <0> -0.0670 8 H2 0.9216 -0.9866 3.2894 H 1 <0> 0.0719 9 C7 0.8483 -0.5841 1.1722 C.3 1 <0> -0.0725 10 H3 0.9417 -1.6713 0.9699 H 1 <0> 0.0635 11 C8 2.2844 0.0189 0.8197 C.3 1 <0> -0.1067 12 C9 2.2746 -0.0982 -0.6866 C.3 1 <0> -0.1793 13 C10 0.7590 -0.3988 -1.1507 C.2 1 <0> 0.3787 14 O1 0.3752 -0.8048 -2.2105 O.2 1 <0> -0.4288 15 C11 0.3641 1.1026 3.0819 C.3 1 <0> -0.0960 16 C12 -0.1735 1.0641 4.4612 C.2 1 <0> -0.1664 17 C13 -1.1082 0.2476 4.8151 C.2 1 <0> -0.0904 18 C14 -1.6364 -0.9193 4.0031 C.3 1 <0> 0.0051 19 C15 -1.3044 -2.2117 4.7692 C.3 1 <0> -0.1003 20 C16 -0.5951 -1.9467 6.0712 C.3 1 <0> -0.1054 21 C17 -1.4375 -1.0056 7.0302 C.3 1 <0> 0.1037 22 H4 -0.9259 -0.8880 7.8625 H 1 <0> 0.0551 23 C18 -1.6165 0.3868 6.2674 C.3 1 <0> -0.1326 24 O2 -2.6933 -1.5736 7.2271 O.3 1 <0> -0.5508 25 C19 -3.1598 -0.7963 3.9702 C.3 1 <0> -0.1416 26 H5 1.0024 1.8933 0.0719 H 1 <0> 0.0709 27 H6 -0.4849 1.8785 -0.9059 H 1 <0> 0.0587 28 H7 -0.5879 1.8674 0.8711 H 1 <0> 0.0786 29 H8 -2.0470 -0.0239 -0.5443 H 1 <0> 0.0580 30 H9 -1.4375 -1.6293 -0.0392 H 1 <0> 0.0676 31 H10 -2.0634 0.8009 1.7284 H 1 <0> 0.0634 32 H11 -2.9238 -0.7095 1.6028 H 1 <0> 0.0682 33 H12 2.3069 1.0598 1.1454 H 1 <0> 0.0881 34 H13 3.0259 -0.6202 1.2119 H 1 <0> 0.0791 35 H14 2.6323 0.7458 -1.1644 H 1 <0> 0.0905 36 H15 2.8488 -0.9793 -1.0448 H 1 <0> 0.0809 37 H16 1.3323 1.4550 3.1099 H 1 <0> 0.0782 38 H17 -0.3772 1.6737 2.4364 H 1 <0> 0.0863 39 H18 0.1335 1.9022 5.0967 H 1 <0> 0.1045 40 H19 -2.2225 -2.7060 4.9526 H 1 <0> 0.0736 41 H20 -0.6417 -2.8265 4.1442 H 1 <0> 0.0618 42 H21 -0.4320 -2.8527 6.6162 H 1 <0> 0.0647 43 H22 0.2998 -1.4614 5.8755 H 1 <0> 0.0694 44 H23 -1.0589 1.1326 6.8804 H 1 <0> 0.0691 45 H24 -2.6662 0.6471 6.2552 H 1 <0> 0.0741 46 H25 -3.2723 -1.0574 7.8046 H 1 <0> 0.3772 47 H26 -3.5813 -1.6451 3.4319 H 1 <0> 0.0548 48 H27 -3.5455 -0.7847 4.9896 H 1 <0> 0.0659 49 H28 -3.4388 0.1288 3.4657 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC01620280 33 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3833 0.0096 C.ar 1 <0> -0.1726 2 C2 1.1768 2.0862 0.0020 C.ar 1 <0> -0.0437 3 C3 2.3665 1.4091 -0.0179 C.ar 1 <0> -0.1694 4 C4 2.4042 0.0063 -0.0417 C.ar 1 <0> 0.1609 5 C5 1.2060 -0.6898 -0.0221 C.ar 1 <0> -0.1747 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1484 7 O1 -1.1680 -0.6950 0.0187 O.3 1 <0> -0.4956 8 O2 3.5844 -0.6546 -0.1126 O.3 1 <0> -0.3209 9 C7 4.7986 -0.1073 0.4154 C.3 1 <0> 0.0873 10 C8 4.5048 1.2268 1.0556 C.3 1 <0> -0.1213 11 H1 3.8965 1.0829 1.9485 H 1 <0> 0.1093 12 C9 3.7073 2.0641 -0.0039 C.3 1 <0> 0.1231 13 H2 4.1770 2.0036 -0.9856 H 1 <0> 0.1046 14 O3 3.8388 3.3659 0.5502 O.3 1 <0> -0.2738 15 C10 5.1199 3.4457 1.0206 C.ar 1 <0> 0.1068 16 C11 5.6196 2.1628 1.3502 C.ar 1 <0> -0.1495 17 C12 6.8979 1.9439 1.8355 C.ar 1 <0> -0.0369 18 C13 7.6713 3.0942 1.9966 C.ar 1 <0> 0.0064 19 C14 7.1873 4.3733 1.6904 C.ar 1 <0> 0.0647 20 C15 5.8921 4.5974 1.1837 C.ar 1 <0> -0.1038 21 O4 8.1589 5.2804 1.9523 O.3 1 <0> -0.3019 22 C16 9.1119 4.5952 2.7905 C.3 1 <0> 0.2118 23 O5 8.9448 3.2045 2.4453 O.3 1 <0> -0.3041 24 H3 -0.9579 1.9129 0.0260 H 1 <0> 0.1369 25 H4 1.1689 3.1661 0.0114 H 1 <0> 0.1379 26 H5 1.2106 -1.7698 -0.0255 H 1 <0> 0.1414 27 H6 -1.5220 -0.8904 -0.8597 H 1 <0> 0.3967 28 H7 5.2098 -0.7867 1.1620 H 1 <0> 0.0987 29 H8 5.5187 0.0269 -0.3917 H 1 <0> 0.0929 30 H9 7.2683 0.9573 2.0718 H 1 <0> 0.1558 31 H10 5.5177 5.5834 0.9512 H 1 <0> 0.1602 32 H11 10.1259 4.9256 2.5651 H 1 <0> 0.1347 33 H12 8.8812 4.7579 3.8433 H 1 <0> 0.0897 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 12 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 27 1 14 8 9 1 15 9 10 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 16 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 17 18 ar 28 17 30 1 29 18 23 1 30 18 19 ar 31 19 20 ar 32 19 21 1 33 20 31 1 34 21 22 1 35 22 23 1 36 22 32 1 37 22 33 1 @MOLECULE ZINC04537423 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0275 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3674 3 C2 0.6518 -0.5703 -1.1379 C.3 1 <0> 0.1137 4 C3 -0.3723 -0.7855 -2.2540 C.3 1 <0> 0.1012 5 H1 -1.1518 -1.4633 -1.9062 H 1 <0> 0.0973 6 C4 0.3234 -1.3917 -3.4745 C.3 1 <0> 0.0817 7 H2 -0.4062 -1.5450 -4.2697 H 1 <0> 0.0735 8 C5 0.9489 -2.7342 -3.0905 C.3 1 <0> 0.0516 9 C6 1.9730 -2.5189 -1.9743 C.3 1 <0> 0.0406 10 H3 2.7525 -1.8411 -2.3221 H 1 <0> 0.0797 11 C7 1.2773 -1.9127 -0.7538 C.3 1 <0> 0.1281 12 H4 2.0069 -1.7594 0.0414 H 1 <0> 0.0721 13 O2 0.2553 -2.8013 -0.2978 O.3 1 <0> -0.5329 14 O3 2.5572 -3.7728 -1.6156 O.3 1 <0> -0.5611 15 O4 -0.0731 -3.6228 -2.6344 O.3 1 <0> -0.5357 16 O5 1.3453 -0.5031 -3.9305 O.3 1 <0> -0.5464 17 O6 -0.9565 0.4683 -2.6127 O.3 1 <0> -0.5550 18 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0368 19 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0616 20 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.0839 21 H8 1.4313 0.1075 -1.4857 H 1 <0> 0.0856 22 H9 1.4445 -3.1660 -3.9599 H 1 <0> 0.0607 23 H10 0.5805 -3.6738 -0.0368 H 1 <0> 0.3785 24 H11 3.0163 -4.2151 -2.3427 H 1 <0> 0.3854 25 H12 0.2521 -4.4953 -2.3734 H 1 <0> 0.3824 26 H13 1.8293 -0.8240 -4.7038 H 1 <0> 0.3787 27 H14 -1.6168 0.4076 -3.3166 H 1 <0> 0.3779 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 11 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 6 1 11 4 17 1 12 6 7 1 13 6 8 1 14 6 16 1 15 8 9 1 16 8 15 1 17 8 22 1 18 9 10 1 19 9 11 1 20 9 14 1 21 11 12 1 22 11 13 1 23 13 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 @MOLECULE ZINC01530331 26 25 0 0 0 SMALL USER_CHARGES 7-methyl-3-methylene-octa-1,6-diene @ATOM 1 C1 2.9820 5.2984 -2.9262 C.3 1 <0> -0.1194 2 C2 1.9782 6.0294 -2.0723 C.2 1 <0> -0.1325 3 C3 0.9528 5.3863 -1.5712 C.2 1 <0> -0.1690 4 C4 0.8395 3.8940 -1.7484 C.3 1 <0> -0.0883 5 C5 0.6818 3.2285 -0.3798 C.3 1 <0> -0.0802 6 C6 0.5685 1.7362 -0.5569 C.2 1 <0> -0.1011 7 C7 1.6494 0.9707 -0.4514 C.2 1 <0> -0.1778 8 C8 -0.7389 1.1271 -0.8467 C.2 1 <0> -0.1266 9 C9 -1.8188 1.8932 -0.9577 C.2 1 <0> -0.1801 10 C10 2.1541 7.5001 -1.7948 C.3 1 <0> -0.1184 11 H1 2.4678 4.8102 -3.7540 H 1 <0> 0.0656 12 H2 3.7104 6.0080 -3.3187 H 1 <0> 0.0600 13 H3 3.4940 4.5483 -2.3234 H 1 <0> 0.0661 14 H4 0.1886 5.9255 -1.0312 H 1 <0> 0.1081 15 H5 1.7391 3.5165 -2.2345 H 1 <0> 0.0720 16 H6 -0.0297 3.6664 -2.3654 H 1 <0> 0.0705 17 H7 -0.2178 3.6060 0.1063 H 1 <0> 0.0716 18 H8 1.5510 3.4562 0.2372 H 1 <0> 0.0707 19 H9 2.6091 1.4179 -0.2387 H 1 <0> 0.1011 20 H10 1.5682 -0.0987 -0.5784 H 1 <0> 0.1000 21 H11 -0.8201 0.0576 -0.9737 H 1 <0> 0.1138 22 H12 -1.7376 2.9626 -0.8307 H 1 <0> 0.1023 23 H13 -2.7778 1.4464 -1.1748 H 1 <0> 0.1012 24 H14 1.3368 7.8513 -1.1648 H 1 <0> 0.0600 25 H15 3.1028 7.6625 -1.2833 H 1 <0> 0.0663 26 H16 2.1498 8.0504 -2.7357 H 1 <0> 0.0641 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 1 13 5 17 1 14 5 18 1 15 6 7 2 16 6 8 1 17 7 19 1 18 7 20 1 19 8 9 2 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 @MOLECULE ZINC03830641 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5223 0.0104 C.3 1 <0> -0.1428 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1116 3 C3 -1.3887 -0.5805 0.0156 C.3 1 <0> -0.0988 4 C4 -1.9941 -0.5614 1.4229 C.3 1 <0> -0.1087 5 C5 -1.1637 0.2136 2.4284 C.3 1 <0> -0.0696 6 H1 -1.1591 1.2757 2.1559 H 1 <0> 0.0771 7 C6 0.2773 -0.2973 2.5037 C.3 1 <0> -0.0653 8 H2 0.2811 -1.2242 3.1107 H 1 <0> 0.0720 9 C7 0.8345 -0.6072 1.1523 C.3 1 <0> -0.0710 10 H3 0.8547 -1.7123 1.0248 H 1 <0> 0.0719 11 C8 2.2396 -0.0821 0.8210 C.3 1 <0> -0.1103 12 C9 2.2857 -0.2043 -0.7282 C.3 1 <0> -0.1856 13 C10 0.8490 -0.4175 -1.1922 C.2 1 <0> 0.3734 14 O1 0.4563 -0.8191 -2.2512 O.2 1 <0> -0.4327 15 C11 1.0913 0.7544 3.2667 C.3 1 <0> -0.0798 16 C12 0.4615 0.9060 4.6271 C.2 1 <0> -0.1637 17 C13 -0.7847 0.6378 4.8679 C.2 1 <0> -0.0992 18 C14 -1.7724 0.1699 3.8272 C.3 1 <0> -0.0126 19 C15 -2.2578 -1.2221 4.2073 C.3 1 <0> -0.1009 20 C16 -1.7938 -1.5796 5.6194 C.3 1 <0> -0.1090 21 C17 -2.1007 -0.4761 6.6251 C.3 1 <0> 0.1120 22 H4 -1.8061 -0.8142 7.6247 H 1 <0> 0.0504 23 C18 -1.3170 0.7965 6.2817 C.3 1 <0> -0.1212 24 O2 -3.5018 -0.1983 6.6329 O.3 1 <0> -0.5620 25 C19 -2.9696 1.1266 3.8347 C.3 1 <0> -0.1459 26 H5 0.9754 1.9005 -0.2282 H 1 <0> 0.0611 27 H6 -0.7315 1.8801 -0.7325 H 1 <0> 0.0608 28 H7 -0.3146 1.8762 0.9979 H 1 <0> 0.0783 29 H8 -2.0320 -0.0068 -0.6658 H 1 <0> 0.0651 30 H9 -1.3603 -1.6151 -0.3539 H 1 <0> 0.0632 31 H10 -3.0017 -0.1293 1.3655 H 1 <0> 0.0643 32 H11 -2.1096 -1.5986 1.7658 H 1 <0> 0.0637 33 H12 2.3728 0.9471 1.1388 H 1 <0> 0.0817 34 H13 3.0014 -0.7219 1.2729 H 1 <0> 0.0745 35 H14 2.6875 0.7110 -1.1616 H 1 <0> 0.1006 36 H15 2.9013 -1.0563 -1.0151 H 1 <0> 0.0924 37 H16 2.1188 0.4148 3.3784 H 1 <0> 0.0738 38 H17 1.0610 1.7052 2.7427 H 1 <0> 0.0756 39 H18 1.0795 1.2538 5.4388 H 1 <0> 0.1024 40 H19 -3.3464 -1.2561 4.1627 H 1 <0> 0.0707 41 H20 -1.8490 -1.9563 3.5100 H 1 <0> 0.0653 42 H21 -2.3006 -2.4961 5.9333 H 1 <0> 0.0644 43 H22 -0.7191 -1.7668 5.6057 H 1 <0> 0.0735 44 H23 -0.4783 0.9080 6.9760 H 1 <0> 0.0712 45 H24 -1.9595 1.6716 6.3547 H 1 <0> 0.0817 46 H25 -3.7616 0.4962 7.2536 H 1 <0> 0.3758 47 H26 -3.6977 0.8033 3.0907 H 1 <0> 0.0549 48 H27 -3.4321 1.1221 4.8217 H 1 <0> 0.0715 49 H28 -2.6305 2.1348 3.5969 H 1 <0> 0.0473 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC01683666 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1475 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1688 3 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3176 4 O1 1.1869 0.2835 2.0179 O.2 1 <0> -0.4044 5 C4 0.8888 -1.9639 1.4488 C.2 1 <0> 0.3193 6 O2 0.4329 -2.7508 0.6538 O.2 1 <0> -0.4111 7 C5 1.6177 -2.4632 2.6697 C.3 1 <0> -0.2013 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0618 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0671 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0617 11 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.1061 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1062 13 H6 0.9084 -2.5984 3.4863 H 1 <0> 0.1045 14 H7 2.0965 -3.4157 2.4428 H 1 <0> 0.0941 15 H8 2.3753 -1.7365 2.9630 H 1 <0> 0.0947 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 1 10 5 6 2 11 5 7 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE ZINC04787738 82 85 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -7.4225 6.4076 -0.1063 C.3 1 <0> -0.1549 2 C2 -8.1252 5.0532 -0.2194 C.3 1 <0> -0.1231 3 C3 -7.6907 4.3595 -1.5120 C.3 1 <0> -0.0820 4 H1 -7.9216 4.9999 -2.3634 H 1 <0> 0.0663 5 C4 -6.1845 4.0944 -1.4670 C.3 1 <0> -0.1191 6 C5 -5.8659 3.1594 -0.2985 C.3 1 <0> -0.1166 7 C6 -4.3786 2.8015 -0.3226 C.3 1 <0> -0.0801 8 H2 -4.1269 2.3591 -1.2865 H 1 <0> 0.0690 9 C7 -3.5459 4.0673 -0.1095 C.3 1 <0> -0.1609 10 C8 -4.0786 1.8035 0.7879 C.3 1 <0> -0.0774 11 H3 -4.7282 0.9338 0.7171 H 1 <0> 0.0670 12 C9 -4.2453 2.4855 2.1720 C.3 1 <0> -0.1219 13 C10 -2.8141 2.7850 2.6915 C.3 1 <0> -0.1158 14 C11 -1.9245 2.5559 1.4603 C.3 1 <0> -0.1065 15 H4 -2.0235 3.4450 0.8044 H 1 <0> 0.1020 16 C12 -2.6064 1.3502 0.7852 C.3 1 <0> -0.0417 17 C13 -1.9999 1.0439 -0.5563 C.3 1 <0> -0.1050 18 C14 -0.4878 1.3194 -0.5632 C.3 1 <0> -0.1050 19 C15 0.1020 1.2286 0.8350 C.3 1 <0> -0.0682 20 H5 -0.1271 0.2557 1.2693 H 1 <0> 0.0769 21 C16 -0.4646 2.3367 1.7226 C.3 1 <0> -0.0678 22 H6 0.0551 3.2728 1.4300 H 1 <0> 0.0569 23 C17 -0.1194 2.0843 3.1841 C.3 1 <0> -0.1091 24 C18 1.3668 1.7090 3.2988 C.3 1 <0> -0.1125 25 C19 2.0840 2.1559 2.0349 C.3 1 <0> -0.0714 26 H7 1.8132 3.2076 1.8509 H 1 <0> 0.0671 27 C20 1.6242 1.3355 0.8301 C.3 1 <0> -0.0502 28 C21 2.1769 1.9905 -0.4305 C.3 1 <0> -0.1019 29 C22 3.7094 1.9328 -0.3792 C.3 1 <0> -0.1524 30 C23 4.2284 2.6511 0.8643 C.3 1 <0> 0.1084 31 H8 3.9938 3.7157 0.7817 H 1 <0> 0.0483 32 C24 3.6009 2.1007 2.1478 C.3 1 <0> -0.1058 33 O1 5.6489 2.4994 0.9338 O.3 1 <0> -0.5713 34 C25 2.1650 -0.0952 0.9338 C.3 1 <0> -0.1486 35 C26 -2.5543 0.0996 1.6810 C.3 1 <0> -0.1484 36 C27 -8.4382 3.0322 -1.6547 C.3 1 <0> -0.0933 37 C28 -9.9443 3.2974 -1.6997 C.3 1 <0> -0.1513 38 C29 -8.0036 2.3385 -2.9473 C.3 1 <0> -0.1495 39 H9 -7.6864 6.8757 0.8420 H 1 <0> 0.0507 40 H10 -6.3432 6.2618 -0.1516 H 1 <0> 0.0573 41 H11 -7.7372 7.0500 -0.9287 H 1 <0> 0.0510 42 H12 -9.2047 5.2040 -0.2332 H 1 <0> 0.0619 43 H13 -7.8561 4.4317 0.6346 H 1 <0> 0.0632 44 H14 -5.6535 5.0369 -1.3334 H 1 <0> 0.0663 45 H15 -5.8694 3.6290 -2.4010 H 1 <0> 0.0614 46 H16 -6.4600 2.2500 -0.3885 H 1 <0> 0.0633 47 H17 -6.1045 3.6578 0.6410 H 1 <0> 0.0646 48 H18 -3.9896 4.8922 -0.6669 H 1 <0> 0.0522 49 H19 -3.5263 4.3149 0.9518 H 1 <0> 0.0668 50 H20 -2.5286 3.8964 -0.4616 H 1 <0> 0.0617 51 H21 -4.7624 1.8160 2.8577 H 1 <0> 0.0572 52 H22 -4.8051 3.4143 2.0613 H 1 <0> 0.0666 53 H23 -2.5460 2.1188 3.5073 H 1 <0> 0.0665 54 H24 -2.7408 3.8255 3.0200 H 1 <0> 0.0561 55 H25 -2.1632 -0.0210 -0.7930 H 1 <0> 0.0538 56 H26 -2.4600 1.6206 -1.3616 H 1 <0> 0.0644 57 H27 -0.3096 2.3182 -0.9728 H 1 <0> 0.0578 58 H28 0.0014 0.5891 -1.2165 H 1 <0> 0.0583 59 H29 -0.7231 1.2685 3.5761 H 1 <0> 0.0630 60 H30 -0.3050 2.9872 3.7653 H 1 <0> 0.0601 61 H31 1.4645 0.6361 3.4438 H 1 <0> 0.0641 62 H32 1.7966 2.2275 4.1617 H 1 <0> 0.0597 63 H33 1.8231 1.4549 -1.3133 H 1 <0> 0.0692 64 H34 1.8497 3.0303 -0.4812 H 1 <0> 0.0630 65 H35 4.0732 0.9134 -0.4084 H 1 <0> 0.0758 66 H36 4.1025 2.4533 -1.2646 H 1 <0> 0.0557 67 H37 3.9517 1.0940 2.3451 H 1 <0> 0.0738 68 H38 3.9111 2.7376 2.9892 H 1 <0> 0.0621 69 H39 6.1210 2.8631 0.1722 H 1 <0> 0.3770 70 H40 1.8139 -0.6788 0.0828 H 1 <0> 0.0524 71 H41 3.2547 -0.0725 0.9341 H 1 <0> 0.0598 72 H42 1.8108 -0.5514 1.8582 H 1 <0> 0.0545 73 H43 -3.1908 0.2505 2.5530 H 1 <0> 0.0543 74 H44 -2.9072 -0.7650 1.1188 H 1 <0> 0.0487 75 H45 -1.5281 -0.0723 2.0056 H 1 <0> 0.0616 76 H46 -8.2073 2.3919 -0.8034 H 1 <0> 0.0723 77 H47 -10.1752 3.9377 -2.5510 H 1 <0> 0.0523 78 H48 -10.4769 2.3517 -1.8013 H 1 <0> 0.0517 79 H49 -10.2539 3.7916 -0.7788 H 1 <0> 0.0566 80 H50 -6.9306 2.1496 -2.9152 H 1 <0> 0.0577 81 H51 -8.5361 1.3929 -3.0489 H 1 <0> 0.0511 82 H52 -8.2345 2.9789 -3.7986 H 1 <0> 0.0519 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 36 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 48 1 21 9 49 1 22 9 50 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 51 1 28 12 52 1 29 13 14 1 30 13 53 1 31 13 54 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 35 1 37 17 18 1 38 17 55 1 39 17 56 1 40 18 19 1 41 18 57 1 42 18 58 1 43 19 20 1 44 19 27 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 59 1 50 23 60 1 51 24 25 1 52 24 61 1 53 24 62 1 54 25 26 1 55 25 32 1 56 25 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 63 1 61 28 64 1 62 29 30 1 63 29 65 1 64 29 66 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 67 1 69 32 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 @MOLECULE ZINC04528575 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5254 0.0104 C.3 1 <0> -0.1278 2 C2 1.4131 2.0635 -0.0004 C.3 1 <0> -0.1153 3 C3 2.1280 1.6340 1.2851 C.3 1 <0> -0.1718 4 C4 2.0284 0.1299 1.4113 C.2 1 <0> 0.3595 5 O1 3.0128 -0.5417 1.6063 O.2 1 <0> -0.4586 6 C5 0.6639 -0.5113 1.2876 C.3 1 <0> -0.1718 7 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1153 8 H1 -0.5307 1.8758 0.9066 H 1 <0> 0.0691 9 H2 -0.5477 1.8854 -0.8720 H 1 <0> 0.0716 10 H3 1.9453 1.6634 -0.8634 H 1 <0> 0.0672 11 H4 1.3920 3.1517 -0.0584 H 1 <0> 0.0759 12 H5 3.1763 1.9287 1.2369 H 1 <0> 0.0881 13 H6 1.6513 2.1059 2.1443 H 1 <0> 0.0990 14 H7 0.7715 -1.5950 1.2410 H 1 <0> 0.0881 15 H8 0.0517 -0.2380 2.1470 H 1 <0> 0.0990 16 H9 -1.0191 -0.3812 -0.0544 H 1 <0> 0.0759 17 H10 0.5677 -0.3552 -0.8610 H 1 <0> 0.0672 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE ZINC08437627 99 98 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 8.8718 -11.3327 -26.2455 C.3 1 <0> -0.1543 2 C2 7.9800 -10.9799 -25.0534 C.3 1 <0> -0.1261 3 C3 8.4418 -11.7617 -23.8220 C.3 1 <0> -0.1213 4 C4 7.5500 -11.4089 -22.6298 C.3 1 <0> -0.1212 5 C5 8.0119 -12.1907 -21.3984 C.3 1 <0> -0.1206 6 C6 7.1201 -11.8380 -20.2063 C.3 1 <0> -0.1207 7 C7 7.5819 -12.6198 -18.9749 C.3 1 <0> -0.1205 8 C8 6.6901 -12.2670 -17.7828 C.3 1 <0> -0.1206 9 C9 7.1520 -13.0488 -16.5514 C.3 1 <0> -0.1204 10 C10 6.2602 -12.6960 -15.3593 C.3 1 <0> -0.1205 11 C11 6.7220 -13.4778 -14.1279 C.3 1 <0> -0.1205 12 C12 5.8302 -13.1251 -12.9357 C.3 1 <0> -0.1150 13 C13 6.2920 -13.9069 -11.7043 C.3 1 <0> -0.0935 14 C14 5.4136 -13.5594 -10.5301 C.2 1 <0> -0.1356 15 C15 4.7989 -14.5083 -9.8685 C.2 1 <0> -0.2064 16 C16 3.9205 -14.1609 -8.6943 C.3 1 <0> 0.1377 17 H1 4.3518 -14.5748 -7.7829 H 1 <0> 0.1198 18 C17 2.5244 -14.7483 -8.9104 C.3 1 <0> 0.1239 19 H2 2.0779 -14.3059 -9.8009 H 1 <0> 0.1012 20 C18 1.6482 -14.4413 -7.6943 C.3 1 <0> 0.0663 21 O1 2.2839 -14.9332 -6.5128 O.3 1 <0> -0.5693 22 N1 2.6267 -16.1993 -9.0848 N.am 1 <0> -0.7165 23 C19 1.6731 -16.8650 -9.7658 C.2 1 <0> 0.5143 24 O2 0.7302 -16.2629 -10.2343 O.2 1 <0> -0.5406 25 C20 1.7783 -18.3576 -9.9453 C.3 1 <0> -0.1407 26 C21 0.5772 -18.8607 -10.7485 C.3 1 <0> -0.1042 27 C22 0.6841 -20.3760 -10.9307 C.3 1 <0> -0.1202 28 C23 -0.5170 -20.8791 -11.7339 C.3 1 <0> -0.1204 29 C24 -0.4101 -22.3945 -11.9160 C.3 1 <0> -0.1199 30 C25 -1.6113 -22.8975 -12.7192 C.3 1 <0> -0.1210 31 C26 -1.5044 -24.4129 -12.9014 C.3 1 <0> -0.1203 32 C27 -2.7055 -24.9160 -13.7046 C.3 1 <0> -0.1208 33 C28 -2.5986 -26.4313 -13.8868 C.3 1 <0> -0.1205 34 C29 -3.7998 -26.9344 -14.6900 C.3 1 <0> -0.1212 35 C30 -3.6929 -28.4497 -14.8722 C.3 1 <0> -0.1212 36 C31 -4.8940 -28.9528 -15.6754 C.3 1 <0> -0.1262 37 C32 -4.7871 -30.4682 -15.8576 C.3 1 <0> -0.1543 38 O3 3.8261 -12.7401 -8.5741 O.3 1 <0> -0.5468 39 H3 9.9050 -11.0720 -26.0160 H 1 <0> 0.0533 40 H4 8.8030 -12.4017 -26.4469 H 1 <0> 0.0533 41 H5 8.5428 -10.7757 -27.1228 H 1 <0> 0.0535 42 H6 8.0488 -9.9109 -24.8519 H 1 <0> 0.0603 43 H7 6.9468 -11.2406 -25.2828 H 1 <0> 0.0602 44 H8 8.3730 -12.8307 -24.0234 H 1 <0> 0.0605 45 H9 9.4750 -11.5010 -23.5925 H 1 <0> 0.0605 46 H10 7.6189 -10.3399 -22.4284 H 1 <0> 0.0605 47 H11 6.5168 -11.6696 -22.8593 H 1 <0> 0.0605 48 H12 7.9430 -13.2597 -21.5999 H 1 <0> 0.0603 49 H13 9.0451 -11.9300 -21.1690 H 1 <0> 0.0604 50 H14 7.1889 -10.7690 -20.0049 H 1 <0> 0.0604 51 H15 6.0869 -12.0987 -20.4358 H 1 <0> 0.0604 52 H16 7.5131 -13.6888 -19.1764 H 1 <0> 0.0603 53 H17 8.6151 -12.3591 -18.7455 H 1 <0> 0.0604 54 H18 6.7589 -11.1980 -17.5813 H 1 <0> 0.0605 55 H19 5.6569 -12.5277 -18.0122 H 1 <0> 0.0604 56 H20 7.0831 -14.1178 -16.7528 H 1 <0> 0.0602 57 H21 8.1851 -12.7881 -16.3219 H 1 <0> 0.0606 58 H22 6.3290 -11.6270 -15.1578 H 1 <0> 0.0610 59 H23 5.2270 -12.9567 -15.5887 H 1 <0> 0.0605 60 H24 6.6532 -14.5468 -14.3293 H 1 <0> 0.0605 61 H25 7.7552 -13.2171 -13.8984 H 1 <0> 0.0617 62 H26 5.8990 -12.0561 -12.7343 H 1 <0> 0.0634 63 H27 4.7970 -13.3858 -13.1652 H 1 <0> 0.0614 64 H28 6.2232 -14.9759 -11.9058 H 1 <0> 0.0643 65 H29 7.3252 -13.6462 -11.4749 H 1 <0> 0.0733 66 H30 5.2909 -12.5280 -10.2341 H 1 <0> 0.1181 67 H31 4.9216 -15.5397 -10.1646 H 1 <0> 0.1145 68 H32 1.5084 -13.3636 -7.6099 H 1 <0> 0.0599 69 H33 0.6788 -14.9252 -7.8135 H 1 <0> 0.0517 70 H34 1.7834 -14.7731 -5.7011 H 1 <0> 0.3820 71 H35 3.3808 -16.6808 -8.7102 H 1 <0> 0.4041 72 H36 2.6981 -18.5953 -10.4797 H 1 <0> 0.0933 73 H37 1.7904 -18.8410 -8.9684 H 1 <0> 0.0942 74 H38 -0.3425 -18.6229 -10.2141 H 1 <0> 0.0690 75 H39 0.5652 -18.3773 -11.7253 H 1 <0> 0.0692 76 H40 1.6039 -20.6138 -11.4651 H 1 <0> 0.0619 77 H41 0.6962 -20.8595 -9.9538 H 1 <0> 0.0621 78 H42 -1.4368 -20.6414 -11.1994 H 1 <0> 0.0619 79 H43 -0.5291 -20.3957 -12.7107 H 1 <0> 0.0619 80 H44 0.5096 -22.6322 -12.4505 H 1 <0> 0.0604 81 H45 -0.3981 -22.8779 -10.9392 H 1 <0> 0.0605 82 H46 -2.5310 -22.6598 -12.1848 H 1 <0> 0.0607 83 H47 -1.6233 -22.4141 -13.6961 H 1 <0> 0.0606 84 H48 -0.5846 -24.6506 -13.4358 H 1 <0> 0.0602 85 H49 -1.4923 -24.8963 -11.9246 H 1 <0> 0.0602 86 H50 -3.6253 -24.6782 -13.1702 H 1 <0> 0.0604 87 H51 -2.7176 -24.4325 -14.6815 H 1 <0> 0.0604 88 H52 -1.6789 -26.6690 -14.4212 H 1 <0> 0.0603 89 H53 -2.5866 -26.9147 -12.9099 H 1 <0> 0.0603 90 H54 -4.7195 -26.6967 -14.1556 H 1 <0> 0.0605 91 H55 -3.8118 -26.4510 -15.6669 H 1 <0> 0.0605 92 H56 -2.7731 -28.6875 -15.4066 H 1 <0> 0.0605 93 H57 -3.6808 -28.9332 -13.8953 H 1 <0> 0.0605 94 H58 -5.8138 -28.7151 -15.1410 H 1 <0> 0.0603 95 H59 -4.9061 -28.4694 -16.6522 H 1 <0> 0.0602 96 H60 -3.8674 -30.7059 -16.3920 H 1 <0> 0.0533 97 H61 -4.7751 -30.9516 -14.8807 H 1 <0> 0.0533 98 H62 -5.6428 -30.8266 -16.4298 H 1 <0> 0.0534 99 H63 3.3650 -12.3129 -9.3089 H 1 <0> 0.3750 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 46 1 13 4 47 1 14 5 6 1 15 5 48 1 16 5 49 1 17 6 7 1 18 6 50 1 19 6 51 1 20 7 8 1 21 7 52 1 22 7 53 1 23 8 9 1 24 8 54 1 25 8 55 1 26 9 10 1 27 9 56 1 28 9 57 1 29 10 11 1 30 10 58 1 31 10 59 1 32 11 12 1 33 11 60 1 34 11 61 1 35 12 13 1 36 12 62 1 37 12 63 1 38 13 14 1 39 13 64 1 40 13 65 1 41 14 15 2 42 14 66 1 43 15 16 1 44 15 67 1 45 16 17 1 46 16 18 1 47 16 38 1 48 18 19 1 49 18 20 1 50 18 22 1 51 20 21 1 52 20 68 1 53 20 69 1 54 21 70 1 55 22 23 am 56 22 71 1 57 23 24 2 58 23 25 1 59 25 26 1 60 25 72 1 61 25 73 1 62 26 27 1 63 26 74 1 64 26 75 1 65 27 28 1 66 27 76 1 67 27 77 1 68 28 29 1 69 28 78 1 70 28 79 1 71 29 30 1 72 29 80 1 73 29 81 1 74 30 31 1 75 30 82 1 76 30 83 1 77 31 32 1 78 31 84 1 79 31 85 1 80 32 33 1 81 32 86 1 82 32 87 1 83 33 34 1 84 33 88 1 85 33 89 1 86 34 35 1 87 34 90 1 88 34 91 1 89 35 36 1 90 35 92 1 91 35 93 1 92 36 37 1 93 36 94 1 94 36 95 1 95 37 96 1 96 37 97 1 97 37 98 1 98 38 99 1 @MOLECULE ZINC04787741 82 85 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -9.5295 5.9354 -1.9100 C.3 1 <0> -0.1559 2 C2 -8.2575 5.3918 -2.5637 C.3 1 <0> -0.1198 3 C3 -7.7919 4.1428 -1.8128 C.3 1 <0> -0.0841 4 H1 -7.6632 4.3805 -0.7568 H 1 <0> 0.0685 5 C4 -6.4596 3.6653 -2.3941 C.3 1 <0> -0.1203 6 C5 -5.9114 2.5205 -1.5397 C.3 1 <0> -0.1228 7 C6 -4.5757 2.0477 -2.1169 C.3 1 <0> -0.0808 8 H2 -4.7083 1.7755 -3.1639 H 1 <0> 0.0697 9 C7 -3.5462 3.1745 -2.0094 C.3 1 <0> -0.1613 10 C8 -4.0854 0.8359 -1.3354 C.3 1 <0> -0.0777 11 H3 -4.8454 0.0571 -1.3066 H 1 <0> 0.0670 12 C9 -3.6942 1.2565 0.1061 C.3 1 <0> -0.1221 13 C10 -2.1440 1.3185 0.1422 C.3 1 <0> -0.1163 14 C11 -1.7430 1.2487 -1.3396 C.3 1 <0> -0.1050 15 H4 -1.9149 2.2513 -1.7809 H 1 <0> 0.1009 16 C12 -2.7774 0.2591 -1.9096 C.3 1 <0> -0.0418 17 C13 -2.6888 0.1581 -3.4071 C.3 1 <0> -0.1048 18 C14 -1.2349 0.2728 -3.8920 C.3 1 <0> -0.1049 19 C15 -0.2476 -0.1207 -2.8062 C.3 1 <0> -0.0682 20 H5 -0.4663 -1.1315 -2.4596 H 1 <0> 0.0767 21 C16 -0.3262 0.8525 -1.6305 C.3 1 <0> -0.0676 22 H6 0.2053 1.7744 -1.9447 H 1 <0> 0.0571 23 C17 0.4280 0.3006 -0.4279 C.3 1 <0> -0.1092 24 C18 1.7989 -0.2253 -0.8819 C.3 1 <0> -0.1125 25 C19 2.1318 0.3746 -2.2389 C.3 1 <0> -0.0711 26 H7 1.9834 1.4631 -2.1699 H 1 <0> 0.0672 27 C20 1.1900 -0.1625 -3.3161 C.3 1 <0> -0.0502 28 C21 1.4036 0.6513 -4.5873 C.3 1 <0> -0.1017 29 C22 2.8449 0.4362 -5.0692 C.3 1 <0> -0.1524 30 C23 3.8376 0.8610 -3.9898 C.3 1 <0> 0.1084 31 H8 3.7546 1.9398 -3.8371 H 1 <0> 0.0485 32 C24 3.5774 0.1479 -2.6602 C.3 1 <0> -0.1060 33 O1 5.1654 0.5613 -4.4311 O.3 1 <0> -0.5715 34 C25 1.5089 -1.6350 -3.6027 C.3 1 <0> -0.1488 35 C26 -2.6286 -1.1372 -1.2801 C.3 1 <0> -0.1487 36 C27 -8.8391 3.0375 -1.9628 C.3 1 <0> -0.0940 37 C28 -8.4541 2.1249 -3.1289 C.3 1 <0> -0.1560 38 C29 -8.9032 2.2172 -0.6728 C.3 1 <0> -0.1554 39 H9 -10.2851 5.1504 -1.8772 H 1 <0> 0.0573 40 H10 -9.3043 6.2655 -0.8959 H 1 <0> 0.0522 41 H11 -9.9054 6.7775 -2.4911 H 1 <0> 0.0518 42 H12 -7.4764 6.1511 -2.5254 H 1 <0> 0.0595 43 H13 -8.4641 5.1352 -3.6027 H 1 <0> 0.0599 44 H14 -5.7474 4.4905 -2.3960 H 1 <0> 0.0611 45 H15 -6.6131 3.3154 -3.4149 H 1 <0> 0.0680 46 H16 -6.6213 1.6934 -1.5418 H 1 <0> 0.0745 47 H17 -5.7626 2.8690 -0.5176 H 1 <0> 0.0606 48 H18 -3.1324 3.1936 -1.0012 H 1 <0> 0.0675 49 H19 -2.7446 3.0040 -2.7280 H 1 <0> 0.0604 50 H20 -4.0283 4.1286 -2.2224 H 1 <0> 0.0529 51 H21 -4.0586 0.5195 0.8207 H 1 <0> 0.0574 52 H22 -4.1136 2.2364 0.3318 H 1 <0> 0.0666 53 H23 -1.7329 0.4852 0.7068 H 1 <0> 0.0668 54 H24 -1.8129 2.2648 0.5781 H 1 <0> 0.0564 55 H25 -3.0887 -0.8183 -3.7283 H 1 <0> 0.0538 56 H26 -3.2826 0.9245 -3.9112 H 1 <0> 0.0646 57 H27 -1.0446 1.3036 -4.2072 H 1 <0> 0.0578 58 H28 -1.1015 -0.3791 -4.7625 H 1 <0> 0.0580 59 H29 -0.1337 -0.5163 0.0213 H 1 <0> 0.0628 60 H30 0.5738 1.0908 0.3080 H 1 <0> 0.0603 61 H31 1.7783 -1.3105 -0.9310 H 1 <0> 0.0640 62 H32 2.5551 0.0848 -0.1543 H 1 <0> 0.0596 63 H33 0.7103 0.3165 -5.3620 H 1 <0> 0.0689 64 H34 1.2371 1.7096 -4.3848 H 1 <0> 0.0632 65 H35 3.0194 -0.5920 -5.3618 H 1 <0> 0.0757 66 H36 3.0093 1.0676 -5.9542 H 1 <0> 0.0558 67 H37 3.8101 -0.9083 -2.7400 H 1 <0> 0.0738 68 H38 4.2365 0.5821 -1.8949 H 1 <0> 0.0623 69 H39 5.4187 1.0102 -5.2493 H 1 <0> 0.3769 70 H40 0.8181 -2.0167 -4.3545 H 1 <0> 0.0524 71 H41 2.5310 -1.7202 -3.9718 H 1 <0> 0.0598 72 H42 1.4043 -2.2146 -2.6855 H 1 <0> 0.0546 73 H43 -2.8921 -1.0893 -0.2235 H 1 <0> 0.0546 74 H44 -3.2913 -1.8375 -1.7885 H 1 <0> 0.0488 75 H45 -1.5969 -1.4738 -1.3824 H 1 <0> 0.0617 76 H46 -9.8139 3.4846 -2.1578 H 1 <0> 0.0709 77 H47 -9.2495 1.3997 -3.3007 H 1 <0> 0.0469 78 H48 -8.3093 2.7249 -4.0273 H 1 <0> 0.0534 79 H49 -7.5293 1.6001 -2.8895 H 1 <0> 0.0678 80 H50 -9.3006 2.8358 0.1318 H 1 <0> 0.0511 81 H51 -9.5526 1.3547 -0.8226 H 1 <0> 0.0510 82 H52 -7.9020 1.8767 -0.4087 H 1 <0> 0.0630 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 36 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 48 1 21 9 49 1 22 9 50 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 51 1 28 12 52 1 29 13 14 1 30 13 53 1 31 13 54 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 35 1 37 17 18 1 38 17 55 1 39 17 56 1 40 18 19 1 41 18 57 1 42 18 58 1 43 19 20 1 44 19 27 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 59 1 50 23 60 1 51 24 25 1 52 24 61 1 53 24 62 1 54 25 26 1 55 25 32 1 56 25 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 63 1 61 28 64 1 62 29 30 1 63 29 65 1 64 29 66 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 67 1 69 32 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 @MOLECULE ZINC00895511 10 9 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-oxo-propanoic acid @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3377 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4759 3 C2 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0025 4 H1 -1.3864 2.5088 0.8388 H 1 <0> 0.1213 5 C3 -1.4269 2.8110 -1.2064 C.2 1 <0> 0.4469 6 O2 -2.2684 2.5849 -2.0434 O.co2 1 <0> -0.6151 7 O3 -2.4029 0.9958 0.0189 O.3 1 <0> -0.5457 8 H2 0.9136 1.7561 0.0028 H 1 <0> 0.1025 9 H3 -2.4105 0.4086 -0.7494 H 1 <0> 0.3780 10 O4 -0.5788 3.8388 -1.3679 O.co2 1 <0> -0.7521 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 3 4 1 5 3 5 1 6 3 7 1 7 5 6 2 8 5 10 1 9 7 9 1 @MOLECULE ZINC01529490 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1066 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1195 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0972 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0895 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.0972 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1195 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0824 8 S1 0.0265 -0.6165 1.7051 S.3 1 <0> 0.0598 9 C8 0.0479 -2.4000 1.3974 C.1 1 <0> 0.1794 10 N1 0.0613 -3.5194 1.2044 N.1 1 <0> -0.3800 11 H1 -0.0705 5.3471 0.0311 H 1 <0> 0.1261 12 H2 2.0784 4.1450 0.0041 H 1 <0> 0.1276 13 H3 2.1118 1.6830 -0.0091 H 1 <0> 0.1285 14 H4 -2.1527 1.6249 0.0211 H 1 <0> 0.1285 15 H5 -2.1860 4.0870 0.0437 H 1 <0> 0.1276 16 H6 -0.8878 -0.3767 -0.5053 H 1 <0> 0.1072 17 H7 0.8920 -0.3525 -0.5222 H 1 <0> 0.1072 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 9 10 3 @MOLECULE ZINC04787743 82 85 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -5.6983 5.4208 2.3776 C.3 1 <0> -0.1557 2 C2 -4.2570 5.5660 1.8850 C.3 1 <0> -0.1215 3 C3 -4.2374 5.5558 0.3552 C.3 1 <0> -0.0809 4 H1 -3.2059 5.5916 0.0048 H 1 <0> 0.0655 5 C4 -4.9052 4.2772 -0.1549 C.3 1 <0> -0.1251 6 C5 -4.0829 3.0632 0.2819 C.3 1 <0> -0.1226 7 C6 -4.7023 1.7913 -0.3007 C.3 1 <0> -0.0804 8 H2 -4.4716 1.7290 -1.3642 H 1 <0> 0.0685 9 C7 -6.2198 1.8292 -0.1094 C.3 1 <0> -0.1524 10 C8 -4.1311 0.5753 0.4143 C.3 1 <0> -0.0783 11 H3 -4.5912 -0.3431 0.0514 H 1 <0> 0.0669 12 C9 -4.3441 0.7092 1.9454 C.3 1 <0> -0.1222 13 C10 -2.9732 1.1118 2.5495 C.3 1 <0> -0.1161 14 C11 -2.1359 1.5028 1.3199 C.3 1 <0> -0.1088 15 H4 -2.4584 2.5163 1.0061 H 1 <0> 0.1052 16 C12 -2.6002 0.4747 0.2701 C.3 1 <0> -0.0413 17 C13 -2.0319 0.7724 -1.0891 C.3 1 <0> -0.1052 18 C14 -0.6093 1.3458 -0.9919 C.3 1 <0> -0.1047 19 C15 0.0743 0.9265 0.2990 C.3 1 <0> -0.0689 20 H5 0.0787 -0.1621 0.3772 H 1 <0> 0.0773 21 C16 -0.6490 1.5265 1.5056 C.3 1 <0> -0.0667 22 H6 -0.3517 2.5941 1.5548 H 1 <0> 0.0570 23 C17 -0.1667 0.8770 2.7962 C.3 1 <0> -0.1090 24 C18 1.3697 0.8178 2.7931 C.3 1 <0> -0.1122 25 C19 1.8953 1.8047 1.7624 C.3 1 <0> -0.0712 26 H7 1.4014 2.7727 1.9431 H 1 <0> 0.0672 27 C20 1.5399 1.3531 0.3460 C.3 1 <0> -0.0496 28 C21 1.8642 2.4926 -0.6128 C.3 1 <0> -0.1017 29 C22 3.3751 2.7582 -0.5645 C.3 1 <0> -0.1523 30 C23 3.8046 3.1209 0.8556 C.3 1 <0> 0.1080 31 H8 3.3377 4.0684 1.1364 H 1 <0> 0.0484 32 C24 3.3948 2.0455 1.8658 C.3 1 <0> -0.1060 33 O1 5.2257 3.2817 0.8902 O.3 1 <0> -0.5713 34 C25 2.3684 0.1209 -0.0355 C.3 1 <0> -0.1487 35 C26 -2.2353 -0.9609 0.6875 C.3 1 <0> -0.1487 36 C27 -4.9979 6.7739 -0.1727 C.3 1 <0> -0.0934 37 C28 -4.3301 8.0525 0.3374 C.3 1 <0> -0.1504 38 C29 -4.9783 6.7637 -1.7026 C.3 1 <0> -0.1501 39 H9 -6.3168 6.1956 1.9246 H 1 <0> 0.0554 40 H10 -6.0811 4.4397 2.0967 H 1 <0> 0.0567 41 H11 -5.7236 5.5238 3.4624 H 1 <0> 0.0488 42 H12 -3.6590 4.7361 2.2616 H 1 <0> 0.0610 43 H13 -3.8422 6.5066 2.2475 H 1 <0> 0.0615 44 H14 -4.9611 4.3058 -1.2431 H 1 <0> 0.0615 45 H15 -5.9109 4.2027 0.2588 H 1 <0> 0.0692 46 H16 -4.0785 2.9997 1.3700 H 1 <0> 0.0760 47 H17 -3.0601 3.1679 -0.0800 H 1 <0> 0.0721 48 H18 -6.6239 2.7222 -0.5863 H 1 <0> 0.0583 49 H19 -6.6653 0.9429 -0.5613 H 1 <0> 0.0493 50 H20 -6.4514 1.8495 0.9555 H 1 <0> 0.0557 51 H21 -5.0832 1.4835 2.1500 H 1 <0> 0.0668 52 H22 -4.6740 -0.2426 2.3606 H 1 <0> 0.0572 53 H23 -2.5241 0.2841 3.0907 H 1 <0> 0.0665 54 H24 -3.0887 1.9725 3.2130 H 1 <0> 0.0561 55 H25 -1.9951 -0.1579 -1.6791 H 1 <0> 0.0535 56 H26 -2.6483 1.4782 -1.6520 H 1 <0> 0.0645 57 H27 -0.6605 2.4378 -1.0446 H 1 <0> 0.0581 58 H28 -0.0263 0.9898 -1.8473 H 1 <0> 0.0580 59 H29 -0.5620 -0.1337 2.8758 H 1 <0> 0.0626 60 H30 -0.5013 1.4674 3.6494 H 1 <0> 0.0599 61 H31 1.6976 -0.1935 2.5679 H 1 <0> 0.0640 62 H32 1.7353 1.1007 3.7853 H 1 <0> 0.0595 63 H33 1.5790 2.2150 -1.6300 H 1 <0> 0.0687 64 H34 1.3229 3.3928 -0.3174 H 1 <0> 0.0631 65 H35 3.9423 1.9096 -0.9258 H 1 <0> 0.0756 66 H36 3.5961 3.6131 -1.2187 H 1 <0> 0.0559 67 H37 3.9588 1.1332 1.7038 H 1 <0> 0.0736 68 H38 3.6214 2.4095 2.8781 H 1 <0> 0.0624 69 H39 5.5575 3.9748 0.3031 H 1 <0> 0.3769 70 H40 2.0915 -0.2071 -1.0375 H 1 <0> 0.0524 71 H41 3.4281 0.3755 -0.0165 H 1 <0> 0.0596 72 H42 2.1747 -0.6817 0.6760 H 1 <0> 0.0546 73 H43 -2.6482 -1.1682 1.6748 H 1 <0> 0.0556 74 H44 -2.6485 -1.6653 -0.0344 H 1 <0> 0.0483 75 H45 -1.1508 -1.0659 0.7178 H 1 <0> 0.0609 76 H46 -6.0294 6.7381 0.1777 H 1 <0> 0.0706 77 H47 -3.2986 8.0883 -0.0130 H 1 <0> 0.0523 78 H48 -4.8719 8.9203 -0.0387 H 1 <0> 0.0514 79 H49 -4.3441 8.0598 1.4273 H 1 <0> 0.0572 80 H50 -5.4541 5.8528 -2.0659 H 1 <0> 0.0572 81 H51 -5.5201 7.6315 -2.0786 H 1 <0> 0.0511 82 H52 -3.9468 6.7995 -2.0529 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 36 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 48 1 21 9 49 1 22 9 50 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 51 1 28 12 52 1 29 13 14 1 30 13 53 1 31 13 54 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 35 1 37 17 18 1 38 17 55 1 39 17 56 1 40 18 19 1 41 18 57 1 42 18 58 1 43 19 20 1 44 19 27 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 59 1 50 23 60 1 51 24 25 1 52 24 61 1 53 24 62 1 54 25 26 1 55 25 32 1 56 25 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 63 1 61 28 64 1 62 29 30 1 63 29 65 1 64 29 66 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 67 1 69 32 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 @MOLECULE ZINC04787747 82 85 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -0.3464 -5.5179 -1.3754 C.3 1 <0> -0.1555 2 C2 0.3878 -4.1766 -1.3230 C.3 1 <0> -0.1208 3 C3 -0.1667 -3.2490 -2.4061 C.3 1 <0> -0.0835 4 H1 -0.0990 -3.7418 -3.3760 H 1 <0> 0.0671 5 C4 0.6473 -1.9539 -2.4341 C.3 1 <0> -0.1256 6 C5 0.3741 -1.2080 -3.7418 C.3 1 <0> -0.1331 7 C6 1.2984 0.0074 -3.8383 C.3 1 <0> -0.0835 8 H2 2.2662 -0.3024 -4.2327 H 1 <0> 0.0692 9 C7 1.4859 0.6173 -2.4477 C.3 1 <0> -0.1479 10 C8 0.6795 1.0433 -4.7678 C.3 1 <0> -0.0785 11 H3 1.2288 1.9808 -4.7282 H 1 <0> 0.0677 12 C9 -0.8078 1.2739 -4.3896 C.3 1 <0> -0.1226 13 C10 -1.6529 0.4864 -5.4258 C.3 1 <0> -0.1203 14 C11 -0.6184 -0.3884 -6.1513 C.3 1 <0> -0.1030 15 H4 -0.3819 -1.2468 -5.4892 H 1 <0> 0.1007 16 C12 0.6032 0.5480 -6.2248 C.3 1 <0> -0.0425 17 C13 1.8195 -0.1552 -6.7593 C.3 1 <0> -0.1053 18 C14 1.4422 -1.1891 -7.8314 C.3 1 <0> -0.1055 19 C15 0.1178 -0.8486 -8.4968 C.3 1 <0> -0.0694 20 H5 0.1648 0.1574 -8.9141 H 1 <0> 0.0772 21 C16 -1.0241 -0.9362 -7.4869 C.3 1 <0> -0.0663 22 H6 -1.2329 -2.0158 -7.3353 H 1 <0> 0.0573 23 C17 -2.2952 -0.3201 -8.0563 C.3 1 <0> -0.1091 24 C18 -2.5053 -0.8351 -9.4901 C.3 1 <0> -0.1126 25 C19 -1.6759 -2.0959 -9.6756 C.3 1 <0> -0.0730 26 H7 -1.8751 -2.7540 -8.8132 H 1 <0> 0.0672 27 C20 -0.1817 -1.7717 -9.6772 C.3 1 <0> -0.0488 28 C21 0.6023 -3.0766 -9.6187 C.3 1 <0> -0.1010 29 C22 0.2481 -3.9429 -10.8316 C.3 1 <0> -0.1518 30 C23 -1.2528 -4.2006 -10.9153 C.3 1 <0> 0.1080 31 H8 -1.5628 -4.7993 -10.0566 H 1 <0> 0.0493 32 C24 -2.0435 -2.8875 -10.9221 C.3 1 <0> -0.1057 33 O1 -1.5399 -4.9265 -12.1137 O.3 1 <0> -0.5707 34 C25 0.1946 -1.0132 -10.9523 C.3 1 <0> -0.1470 35 C26 0.3051 1.7967 -7.0735 C.3 1 <0> -0.1488 36 C27 -1.6303 -2.9250 -2.0998 C.3 1 <0> -0.0934 37 C28 -1.6978 -1.8247 -1.0388 C.3 1 <0> -0.1492 38 C29 -2.3246 -2.4459 -3.3762 C.3 1 <0> -0.1572 39 H9 -1.4170 -5.3510 -1.2568 H 1 <0> 0.0569 40 H10 -0.1577 -5.9981 -2.3355 H 1 <0> 0.0518 41 H11 0.0125 -6.1602 -0.5712 H 1 <0> 0.0514 42 H12 1.4522 -4.3381 -1.4930 H 1 <0> 0.0592 43 H13 0.2413 -3.7202 -0.3440 H 1 <0> 0.0608 44 H14 0.3601 -1.3259 -1.5908 H 1 <0> 0.0745 45 H15 1.7091 -2.1905 -2.3658 H 1 <0> 0.0555 46 H16 0.5595 -1.8733 -4.5851 H 1 <0> 0.0659 47 H17 -0.6643 -0.8773 -3.7613 H 1 <0> 0.0916 48 H18 0.5105 0.8111 -2.0014 H 1 <0> 0.0540 49 H19 2.0419 -0.0775 -1.8182 H 1 <0> 0.0558 50 H20 2.0389 1.5527 -2.5327 H 1 <0> 0.0491 51 H21 -0.9970 0.8941 -3.3860 H 1 <0> 0.0659 52 H22 -1.0444 2.3359 -4.4389 H 1 <0> 0.0579 53 H23 -2.1574 1.1612 -6.1127 H 1 <0> 0.0677 54 H24 -2.3862 -0.1437 -4.9150 H 1 <0> 0.0604 55 H25 2.4980 0.5876 -7.2119 H 1 <0> 0.0537 56 H26 2.3848 -0.6614 -5.9728 H 1 <0> 0.0645 57 H27 2.2342 -1.2200 -8.5868 H 1 <0> 0.0581 58 H28 1.3756 -2.1776 -7.3668 H 1 <0> 0.0579 59 H29 -2.2111 0.7637 -8.0765 H 1 <0> 0.0631 60 H30 -3.1489 -0.6114 -7.4451 H 1 <0> 0.0603 61 H31 -2.2160 -0.0678 -10.2021 H 1 <0> 0.0643 62 H32 -3.5641 -1.0739 -9.6285 H 1 <0> 0.0598 63 H33 1.6745 -2.8631 -9.6252 H 1 <0> 0.0685 64 H34 0.3532 -3.6134 -8.6997 H 1 <0> 0.0619 65 H35 0.5976 -3.4806 -11.7518 H 1 <0> 0.0728 66 H36 0.7606 -4.9096 -10.7299 H 1 <0> 0.0566 67 H37 -1.8461 -2.3274 -11.8280 H 1 <0> 0.0737 68 H38 -3.1153 -3.1234 -10.8876 H 1 <0> 0.0632 69 H39 -1.0973 -5.7845 -12.1694 H 1 <0> 0.3767 70 H40 1.2540 -0.7584 -10.9242 H 1 <0> 0.0526 71 H41 -0.0053 -1.6409 -11.8207 H 1 <0> 0.0584 72 H42 -0.3970 -0.1003 -11.0199 H 1 <0> 0.0551 73 H43 1.1485 2.4847 -7.0162 H 1 <0> 0.0483 74 H44 0.1467 1.5016 -8.1108 H 1 <0> 0.0605 75 H45 -0.5911 2.2880 -6.6947 H 1 <0> 0.0562 76 H46 -2.1303 -3.8193 -1.7280 H 1 <0> 0.0709 77 H47 -1.3549 -0.8837 -1.4689 H 1 <0> 0.0589 78 H48 -2.7262 -1.7138 -0.6952 H 1 <0> 0.0492 79 H49 -1.0602 -2.0927 -0.1963 H 1 <0> 0.0545 80 H50 -1.9780 -3.0387 -4.2227 H 1 <0> 0.0535 81 H51 -3.4030 -2.5618 -3.2687 H 1 <0> 0.0488 82 H52 -2.0872 -1.3958 -3.5467 H 1 <0> 0.0677 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 36 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 48 1 21 9 49 1 22 9 50 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 51 1 28 12 52 1 29 13 14 1 30 13 53 1 31 13 54 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 35 1 37 17 18 1 38 17 55 1 39 17 56 1 40 18 19 1 41 18 57 1 42 18 58 1 43 19 20 1 44 19 27 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 59 1 50 23 60 1 51 24 25 1 52 24 61 1 53 24 62 1 54 25 26 1 55 25 32 1 56 25 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 63 1 61 28 64 1 62 29 30 1 63 29 65 1 64 29 66 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 67 1 69 32 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 @MOLECULE ZINC00901749 11 11 0 0 0 SMALL USER_CHARGES oxirane-2,3-dicarboxylic acid @ATOM 1 C1 2.1432 2.0375 -1.2591 C.3 1 <0> -0.0299 2 H1 1.7807 1.4320 -2.0898 H 1 <0> 0.1113 3 C2 1.2786 2.1093 0.0012 C.3 1 <0> -0.0302 4 H2 1.7862 2.1916 0.9623 H 1 <0> 0.1118 5 O1 1.3957 3.2041 -0.9096 O.3 1 <0> -0.3570 6 C3 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4871 7 O2 -1.0706 1.9279 0.0176 O.co2 1 <0> -0.6379 8 C4 3.6396 2.0848 -1.0876 C.2 1 <0> 0.4873 9 O3 4.2687 3.0186 -1.5260 O.co2 1 <0> -0.6380 10 O4 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7524 11 O5 4.2737 1.0896 -0.4479 O.co2 1 <0> -0.7520 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 8 1 5 3 4 1 6 3 5 1 7 3 6 1 8 6 7 2 9 6 10 1 10 8 9 2 11 8 11 1 @MOLECULE ZINC06761373 28 28 0 0 0 SMALL USER_CHARGES N-[4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 1.1160 1.6349 0.4349 C.3 1 <0> -0.1709 2 C2 0.4106 2.1209 1.6748 C.2 1 <0> 0.5268 3 O1 0.4299 3.2993 1.9609 O.2 1 <0> -0.5496 4 N1 -0.2416 1.2460 2.4658 N.am 1 <0> -0.6940 5 C3 -0.9273 1.7184 3.6711 C.3 1 <0> 0.0737 6 H1 -1.2670 2.7434 3.5222 H 1 <0> 0.1293 7 C4 0.0312 1.6606 4.8668 C.3 1 <0> 0.1009 8 H2 -0.4376 2.1273 5.7331 H 1 <0> 0.0878 9 C5 0.3484 0.1951 5.1802 C.3 1 <0> 0.0855 10 H3 1.0286 0.1440 6.0303 H 1 <0> 0.0950 11 C6 -0.9493 -0.5439 5.5184 C.3 1 <0> 0.0714 12 H4 -1.3991 -0.1018 6.4074 H 1 <0> 0.1010 13 O2 -1.8706 -0.4296 4.3976 O.3 1 <0> -0.3496 14 C7 -2.1126 0.8257 3.9660 C.2 1 <0> 0.4850 15 O3 -3.2433 1.2255 3.8195 O.2 1 <0> -0.4253 16 C8 -0.6436 -2.0200 5.7804 C.3 1 <0> 0.0796 17 O4 -1.8340 -2.6843 6.2089 O.3 1 <0> -0.5603 18 O5 0.9612 -0.4140 4.0420 O.3 1 <0> -0.5366 19 O6 1.2391 2.3532 4.5455 O.3 1 <0> -0.5354 20 H5 0.3944 1.1637 -0.2325 H 1 <0> 0.0876 21 H6 1.8812 0.9100 0.7128 H 1 <0> 0.0923 22 H7 1.5826 2.4793 -0.0723 H 1 <0> 0.0942 23 H8 -0.2570 0.3034 2.2370 H 1 <0> 0.4110 24 H9 -0.2786 -2.4837 4.8639 H 1 <0> 0.0651 25 H10 0.1173 -2.1013 6.5566 H 1 <0> 0.0766 26 H11 -1.7143 -3.6259 6.3937 H 1 <0> 0.3891 27 H12 1.1898 -1.3449 4.1694 H 1 <0> 0.3787 28 H13 1.1113 3.2868 4.3282 H 1 <0> 0.3910 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 19 1 15 9 10 1 16 9 11 1 17 9 18 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 1 22 14 15 2 23 16 17 1 24 16 24 1 25 16 25 1 26 17 26 1 27 18 27 1 28 19 28 1 @MOLECULE ZINC08437486 112 111 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7917 2.1728 -0.0530 C.3 1 <0> -0.1543 2 C2 -0.8145 0.6553 -0.2469 C.3 1 <0> -0.1262 3 C3 -2.2484 0.1433 -0.0954 C.3 1 <0> -0.1213 4 C4 -2.2712 -1.3742 -0.2893 C.3 1 <0> -0.1212 5 C5 -3.7050 -1.8862 -0.1378 C.3 1 <0> -0.1206 6 C6 -3.7278 -3.4037 -0.3316 C.3 1 <0> -0.1207 7 C7 -5.1617 -3.9156 -0.1802 C.3 1 <0> -0.1205 8 C8 -5.1845 -5.4331 -0.3740 C.3 1 <0> -0.1208 9 C9 -6.6183 -5.9451 -0.2226 C.3 1 <0> -0.1203 10 C10 -6.6411 -7.4626 -0.4164 C.3 1 <0> -0.1211 11 C11 -8.0750 -7.9746 -0.2649 C.3 1 <0> -0.1201 12 C12 -8.0978 -9.4921 -0.4588 C.3 1 <0> -0.1205 13 C13 -9.5316 -10.0041 -0.3073 C.3 1 <0> -0.1194 14 C14 -9.5545 -11.5216 -0.5012 C.3 1 <0> -0.1102 15 C15 -10.9883 -12.0335 -0.3497 C.3 1 <0> -0.1103 16 C16 -11.0108 -13.5282 -0.5406 C.2 1 <0> 0.4563 17 O1 -9.9852 -14.1230 -0.7739 O.2 1 <0> -0.5156 18 O2 -12.1701 -14.1988 -0.4515 O.3 1 <0> -0.3126 19 C17 -12.1175 -15.6139 -0.6435 C.3 1 <0> 0.0732 20 C18 -13.5241 -16.1999 -0.5058 C.3 1 <0> 0.0907 21 H1 -13.4987 -17.2643 -0.7395 H 1 <0> 0.1168 22 C19 -14.4704 -15.4876 -1.4744 C.3 1 <0> 0.0604 23 O3 -14.4152 -14.0784 -1.2443 O.3 1 <0> -0.5423 24 O4 -13.9872 -16.0171 0.8336 O.3 1 <0> -0.3312 25 C20 -14.8410 -16.9349 1.3138 C.2 1 <0> 0.4587 26 O5 -15.1837 -17.8627 0.6198 O.2 1 <0> -0.5084 27 C21 -15.3720 -16.8081 2.7184 C.3 1 <0> -0.1135 28 C22 -16.3177 -17.9741 3.0133 C.3 1 <0> -0.1099 29 C23 -16.8569 -17.8453 4.4394 C.3 1 <0> -0.1199 30 C24 -17.8026 -19.0113 4.7343 C.3 1 <0> -0.1202 31 C25 -18.3417 -18.8826 6.1603 C.3 1 <0> -0.1203 32 C26 -19.2874 -20.0486 6.4553 C.3 1 <0> -0.1143 33 C27 -19.8265 -19.9198 7.8813 C.3 1 <0> -0.1017 34 C28 -20.7580 -21.0683 8.1718 C.2 1 <0> -0.1601 35 C29 -20.5778 -21.8034 9.2410 C.2 1 <0> -0.1598 36 C30 -19.5497 -21.4019 10.2670 C.3 1 <0> -0.1020 37 C31 -20.2071 -21.3298 11.6467 C.3 1 <0> -0.1137 38 C32 -19.1633 -20.9221 12.6884 C.3 1 <0> -0.1205 39 C33 -19.8207 -20.8500 14.0680 C.3 1 <0> -0.1206 40 C34 -18.7769 -20.4423 15.1097 C.3 1 <0> -0.1210 41 C35 -19.4344 -20.3702 16.4894 C.3 1 <0> -0.1214 42 C36 -18.3905 -19.9625 17.5311 C.3 1 <0> -0.1261 43 C37 -19.0480 -19.8904 18.9107 C.3 1 <0> -0.1543 44 H2 0.2298 2.5375 -0.1609 H 1 <0> 0.0534 45 H3 -1.4270 2.6444 -0.8027 H 1 <0> 0.0533 46 H4 -1.1616 2.4175 0.9427 H 1 <0> 0.0533 47 H5 -0.4446 0.4106 -1.2426 H 1 <0> 0.0602 48 H6 -0.1792 0.1836 0.5028 H 1 <0> 0.0602 49 H7 -2.6182 0.3880 0.9003 H 1 <0> 0.0605 50 H8 -2.8837 0.6150 -0.8451 H 1 <0> 0.0605 51 H9 -1.9013 -1.6189 -1.2850 H 1 <0> 0.0605 52 H10 -1.6359 -1.8458 0.4604 H 1 <0> 0.0605 53 H11 -4.0749 -1.6415 0.8579 H 1 <0> 0.0604 54 H12 -4.3403 -1.4145 -0.8875 H 1 <0> 0.0604 55 H13 -3.3579 -3.6484 -1.3273 H 1 <0> 0.0603 56 H14 -3.0925 -3.8753 0.4180 H 1 <0> 0.0604 57 H15 -5.5316 -3.6709 0.8155 H 1 <0> 0.0603 58 H16 -5.7970 -3.4440 -0.9298 H 1 <0> 0.0603 59 H17 -4.8146 -5.6778 -1.3697 H 1 <0> 0.0603 60 H18 -4.5492 -5.9048 0.3756 H 1 <0> 0.0604 61 H19 -6.9882 -5.7004 0.7731 H 1 <0> 0.0604 62 H20 -7.2536 -5.4735 -0.9722 H 1 <0> 0.0603 63 H21 -6.2713 -7.7073 -1.4121 H 1 <0> 0.0606 64 H22 -6.0058 -7.9343 0.3333 H 1 <0> 0.0606 65 H23 -8.4449 -7.7299 0.7308 H 1 <0> 0.0611 66 H24 -8.7103 -7.5029 -1.0146 H 1 <0> 0.0609 67 H25 -7.7279 -9.7368 -1.4545 H 1 <0> 0.0622 68 H26 -7.4625 -9.9637 0.2909 H 1 <0> 0.0623 69 H27 -9.9015 -9.7594 0.6884 H 1 <0> 0.0646 70 H28 -10.1669 -9.5324 -1.0570 H 1 <0> 0.0643 71 H29 -9.1846 -11.7663 -1.4969 H 1 <0> 0.0708 72 H30 -8.9191 -11.9932 0.2485 H 1 <0> 0.0710 73 H31 -11.3582 -11.7888 0.6460 H 1 <0> 0.1051 74 H32 -11.6236 -11.5619 -1.0994 H 1 <0> 0.1056 75 H33 -11.7291 -15.8313 -1.6385 H 1 <0> 0.0873 76 H34 -11.4636 -16.0583 0.1069 H 1 <0> 0.0764 77 H35 -14.1684 -15.7005 -2.4999 H 1 <0> 0.0623 78 H36 -15.4886 -15.8423 -1.3143 H 1 <0> 0.0534 79 H37 -14.9916 -13.5623 -1.8244 H 1 <0> 0.3747 80 H38 -14.5414 -16.8266 3.4239 H 1 <0> 0.1068 81 H39 -15.9130 -15.8671 2.8187 H 1 <0> 0.1078 82 H40 -17.1484 -17.9556 2.3078 H 1 <0> 0.0719 83 H41 -15.7767 -18.9150 2.9130 H 1 <0> 0.0721 84 H42 -16.0262 -17.8638 5.1449 H 1 <0> 0.0650 85 H43 -17.3979 -16.9044 4.5397 H 1 <0> 0.0651 86 H44 -18.6332 -18.9928 4.0288 H 1 <0> 0.0627 87 H45 -17.2615 -19.9522 4.6340 H 1 <0> 0.0627 88 H46 -17.5110 -18.9010 6.8659 H 1 <0> 0.0616 89 H47 -18.8827 -17.9416 6.2606 H 1 <0> 0.0619 90 H48 -20.1180 -20.0301 5.7497 H 1 <0> 0.0615 91 H49 -18.7464 -20.9895 6.3550 H 1 <0> 0.0619 92 H50 -18.9959 -19.9383 8.5869 H 1 <0> 0.0759 93 H51 -20.3676 -18.9789 7.9816 H 1 <0> 0.0679 94 H52 -21.5741 -21.2853 7.4985 H 1 <0> 0.1072 95 H53 -21.1661 -22.6973 9.3872 H 1 <0> 0.1071 96 H54 -18.7472 -22.1393 10.2851 H 1 <0> 0.0677 97 H55 -19.1402 -20.4255 10.0082 H 1 <0> 0.0759 98 H56 -21.0096 -20.5924 11.6286 H 1 <0> 0.0615 99 H57 -20.6167 -22.3062 11.9055 H 1 <0> 0.0611 100 H58 -18.3608 -21.6595 12.7064 H 1 <0> 0.0611 101 H59 -18.7538 -19.9457 12.4295 H 1 <0> 0.0608 102 H60 -20.6233 -20.1126 14.0500 H 1 <0> 0.0607 103 H61 -20.2303 -21.8264 14.3269 H 1 <0> 0.0607 104 H62 -17.9744 -21.1797 15.1278 H 1 <0> 0.0606 105 H63 -18.3674 -19.4659 14.8509 H 1 <0> 0.0606 106 H64 -20.2369 -19.6328 16.4713 H 1 <0> 0.0606 107 H65 -19.8439 -21.3466 16.7482 H 1 <0> 0.0605 108 H66 -17.5880 -20.6999 17.5491 H 1 <0> 0.0602 109 H67 -17.9810 -18.9861 17.2722 H 1 <0> 0.0603 110 H68 -19.4575 -20.8668 19.1696 H 1 <0> 0.0533 111 H69 -18.3043 -19.5999 19.6528 H 1 <0> 0.0534 112 H70 -19.8505 -19.1530 18.8927 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 1 9 3 49 1 10 3 50 1 11 4 5 1 12 4 51 1 13 4 52 1 14 5 6 1 15 5 53 1 16 5 54 1 17 6 7 1 18 6 55 1 19 6 56 1 20 7 8 1 21 7 57 1 22 7 58 1 23 8 9 1 24 8 59 1 25 8 60 1 26 9 10 1 27 9 61 1 28 9 62 1 29 10 11 1 30 10 63 1 31 10 64 1 32 11 12 1 33 11 65 1 34 11 66 1 35 12 13 1 36 12 67 1 37 12 68 1 38 13 14 1 39 13 69 1 40 13 70 1 41 14 15 1 42 14 71 1 43 14 72 1 44 15 16 1 45 15 73 1 46 15 74 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 75 1 52 19 76 1 53 20 21 1 54 20 22 1 55 20 24 1 56 22 23 1 57 22 77 1 58 22 78 1 59 23 79 1 60 24 25 1 61 25 26 2 62 25 27 1 63 27 28 1 64 27 80 1 65 27 81 1 66 28 29 1 67 28 82 1 68 28 83 1 69 29 30 1 70 29 84 1 71 29 85 1 72 30 31 1 73 30 86 1 74 30 87 1 75 31 32 1 76 31 88 1 77 31 89 1 78 32 33 1 79 32 90 1 80 32 91 1 81 33 34 1 82 33 92 1 83 33 93 1 84 34 35 2 85 34 94 1 86 35 36 1 87 35 95 1 88 36 37 1 89 36 96 1 90 36 97 1 91 37 38 1 92 37 98 1 93 37 99 1 94 38 39 1 95 38 100 1 96 38 101 1 97 39 40 1 98 39 102 1 99 39 103 1 100 40 41 1 101 40 104 1 102 40 105 1 103 41 42 1 104 41 106 1 105 41 107 1 106 42 43 1 107 42 108 1 108 42 109 1 109 43 110 1 110 43 111 1 111 43 112 1 @MOLECULE ZINC06761381 28 28 0 0 0 SMALL USER_CHARGES N-[4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 0.2508 3.6517 -1.1063 C.3 1 <0> -0.1671 2 C2 0.2713 2.1448 -1.1146 C.2 1 <0> 0.5194 3 O1 0.5478 1.5477 -2.1334 O.2 1 <0> -0.5463 4 N1 -0.0178 1.4608 0.0101 N.am 1 <0> -0.6966 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0777 6 H1 0.7928 -0.3568 -0.6601 H 1 <0> 0.1265 7 C4 -1.3524 -0.5363 -0.4818 C.3 1 <0> 0.0991 8 H2 -1.6077 -0.0720 -1.4343 H 1 <0> 0.0949 9 C5 -2.4226 -0.1933 0.5590 C.3 1 <0> 0.0867 10 H3 -3.3893 -0.5695 0.2242 H 1 <0> 0.0962 11 C6 -2.0568 -0.8431 1.8963 C.3 1 <0> 0.0750 12 H4 -2.0364 -1.9268 1.7812 H 1 <0> 0.1065 13 O2 -0.7437 -0.3735 2.3127 O.3 1 <0> -0.3517 14 C7 0.2435 -0.5181 1.4042 C.2 1 <0> 0.4913 15 O3 1.2901 -1.0433 1.7020 O.2 1 <0> -0.4284 16 C8 -3.0963 -0.4606 2.9518 C.3 1 <0> 0.0775 17 O4 -2.8201 -1.1592 4.1674 O.3 1 <0> -0.5595 18 O5 -2.4927 1.2248 0.7213 O.3 1 <0> -0.5451 19 O6 -1.2791 -1.9543 -0.6431 O.3 1 <0> -0.5555 20 H5 -0.0166 4.0059 -0.1108 H 1 <0> 0.0785 21 H6 1.2375 4.0299 -1.3737 H 1 <0> 0.0976 22 H7 -0.4832 4.0091 -1.8286 H 1 <0> 0.0987 23 H8 -0.2429 1.9383 0.8238 H 1 <0> 0.4124 24 H9 -3.0527 0.6135 3.1321 H 1 <0> 0.0625 25 H10 -4.0910 -0.7293 2.5963 H 1 <0> 0.0750 26 H11 -3.4410 -0.9645 4.8827 H 1 <0> 0.3875 27 H12 -3.1513 1.5147 1.3672 H 1 <0> 0.3878 28 H13 -0.6146 -2.2435 -1.2832 H 1 <0> 0.3994 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 19 1 15 9 10 1 16 9 11 1 17 9 18 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 1 22 14 15 2 23 16 17 1 24 16 24 1 25 16 25 1 26 17 26 1 27 18 27 1 28 19 28 1 @MOLECULE ZINC03830626 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0388 -0.4907 -0.6036 C.2 1 <0> -0.3134 2 C2 2.2260 0.1604 -0.6189 C.2 1 <0> 0.2019 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5294 4 C3 1.2581 1.9244 0.5943 C.2 1 <0> 0.6724 5 O1 1.3664 3.0142 1.1315 O.2 1 <0> -0.5447 6 N2 0.0838 1.2963 0.6177 N.2 1 <0> -0.6153 7 C4 -0.0617 0.1105 0.0410 C.2 1 <0> 0.5054 8 N3 -1.2794 -0.5288 0.0716 N.pl3 1 <0> -0.8171 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2978 10 H1 3.4357 3.1524 -0.2050 H 1 <0> 0.1471 11 C6 4.3216 1.9013 1.3296 C.3 1 <0> 0.0819 12 H2 4.5473 2.8674 1.7811 H 1 <0> 0.1041 13 C7 5.6280 1.1550 0.9651 C.3 1 <0> 0.0480 14 H3 5.8501 0.3790 1.6976 H 1 <0> 0.0922 15 C8 5.2738 0.5329 -0.4096 C.3 1 <0> 0.0344 16 H4 4.7046 -0.3875 -0.2792 H 1 <0> 0.0937 17 O2 4.4612 1.5500 -1.0419 O.3 1 <0> -0.3382 18 C9 6.5417 0.2694 -1.2245 C.3 1 <0> 0.0790 19 O3 6.1979 -0.4087 -2.4345 O.3 1 <0> -0.5651 20 O4 6.7207 2.0682 0.8461 O.3 1 <0> -0.5431 21 O5 3.5217 1.1125 2.2129 O.3 1 <0> -0.5379 22 H5 0.9353 -1.4536 -1.0816 H 1 <0> 0.1530 23 H6 3.0837 -0.2796 -1.1059 H 1 <0> 0.1708 24 H7 -1.3827 -1.3957 -0.3511 H 1 <0> 0.4143 25 H8 -2.0346 -0.1127 0.5158 H 1 <0> 0.4125 26 H9 7.0235 1.2174 -1.4636 H 1 <0> 0.0680 27 H10 7.2253 -0.3491 -0.6430 H 1 <0> 0.0653 28 H11 6.9549 -0.6085 -3.0020 H 1 <0> 0.3878 29 H12 7.5615 1.6480 0.6187 H 1 <0> 0.3853 30 H13 3.9244 0.9613 3.0789 H 1 <0> 0.3892 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 21 30 1 @MOLECULE ZINC00388612 21 22 0 0 0 SMALL USER_CHARGES 7-methyl-3-(trideuteriomethyl)-9H-purine-2,6,8-trione @ATOM 1 H1 3.7153 -1.2690 -0.0398 H 1 <0> 0.0990 2 C1 4.3372 -0.3616 -0.0413 C.3 1 <0> 0.0941 3 H2 4.9810 -0.3569 0.8506 H 1 <0> 0.0671 4 H3 4.9633 -0.3476 -0.9456 H 1 <0> 0.0671 5 N1 3.4740 0.8220 -0.0267 N.am 1 <0> -0.5072 6 C2 2.1061 0.6724 -0.0144 C.2 1 <0> 0.3442 7 C3 1.3111 1.7854 -0.0009 C.2 1 <0> -0.2256 8 C4 1.9108 3.0609 -0.0002 C.2 1 <0> 0.5816 9 O1 1.2213 4.0656 0.0109 O.3 1 <0> -0.5651 10 N2 3.2564 3.1574 -0.0125 N.am 1 <0> -0.6723 11 H4 3.7369 4.1469 -0.0117 H 1 <0> 0.4506 12 C5 4.0223 2.0516 -0.0258 C.2 1 <0> 0.7071 13 O2 5.2330 2.1647 -0.0375 O.2 1 <0> -0.5745 14 N3 -0.0162 1.3441 0.0094 N.am 1 <0> -0.5230 15 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6125 16 O3 -0.9786 -0.7249 0.0081 O.2 1 <0> -0.6197 17 N4 1.2816 -0.4236 -0.0125 N.2 1 <0> -0.6248 18 C7 -1.2101 2.1931 0.0199 C.3 1 <0> 0.1089 19 H5 -2.1099 1.5604 0.0266 H 1 <0> 0.0751 20 H6 -1.2157 2.8291 -0.8776 H 1 <0> 0.0523 21 H7 -1.2011 2.8273 0.9186 H 1 <0> 0.0526 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 12 am 6 5 6 1 7 6 17 2 8 6 7 1 9 7 8 2 10 7 14 1 11 8 9 1 12 8 10 1 13 10 11 1 14 10 12 am 15 12 13 2 16 14 15 am 17 14 18 1 18 15 16 2 19 15 17 1 20 18 19 1 21 18 20 1 22 18 21 1 @MOLECULE ZINC03830625 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3142 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2056 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5341 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6515 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5066 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6144 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5038 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8154 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.3053 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1180 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> 0.0832 12 H2 3.7727 1.6652 2.1200 H 1 <0> 0.0853 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0440 14 H3 6.3227 2.7983 0.9576 H 1 <0> 0.0969 15 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0557 16 H4 5.2399 4.4019 -0.2732 H 1 <0> 0.0959 17 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3551 18 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.0807 19 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.5659 20 O4 5.4577 3.3962 2.7499 O.3 1 <0> -0.5505 21 O5 5.1988 0.5735 1.0659 O.3 1 <0> -0.5148 22 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1554 23 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1798 24 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4150 25 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4131 26 H9 3.5994 4.9998 2.2325 H 1 <0> 0.0648 27 H10 5.2293 5.6454 1.9242 H 1 <0> 0.0629 28 H11 3.5235 7.1386 1.1716 H 1 <0> 0.3854 29 H12 6.0201 4.1704 2.8893 H 1 <0> 0.3853 30 H13 5.7289 0.3251 1.8356 H 1 <0> 0.3832 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 21 30 1 @MOLECULE ZINC13540329 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0577 0.8754 0.1999 C.3 1 <0> -0.1499 2 C2 -0.8240 -0.6329 0.0945 C.3 1 <0> -0.0924 3 H1 -1.7826 -1.1435 0.0018 H 1 <0> 0.0678 4 C3 0.0338 -0.9312 -1.1368 C.3 1 <0> -0.1145 5 C4 -0.7396 -0.5521 -2.4013 C.3 1 <0> -0.1225 6 C5 0.1183 -0.8504 -3.6325 C.3 1 <0> -0.1139 7 C6 -0.6552 -0.4713 -4.8970 C.3 1 <0> -0.0923 8 H2 -1.6167 -0.9847 -4.9025 H 1 <0> 0.0688 9 C7 -0.8846 1.0412 -4.9203 C.3 1 <0> -0.1499 10 C8 0.1503 -0.8841 -6.1306 C.3 1 <0> -0.1134 11 C9 -0.6755 -0.6193 -7.3911 C.3 1 <0> -0.1170 12 C10 0.1300 -1.0320 -8.6246 C.3 1 <0> -0.0918 13 C11 -0.6834 -0.7712 -9.8661 C.2 1 <0> -0.1034 14 C12 -1.4210 -1.7251 -10.3783 C.2 1 <0> -0.1760 15 C13 -1.5678 -3.0368 -9.6512 C.3 1 <0> -0.0609 16 C14 -3.0530 -3.3471 -9.4538 C.3 1 <0> -0.0008 17 C15 -3.9865 -2.9266 -10.5765 C.2 1 <0> 0.4204 18 O1 -4.2013 -1.7577 -10.8160 O.2 1 <0> -0.3951 19 C16 -4.6209 -4.0039 -11.3642 C.ar 1 <0> -0.1201 20 C17 -4.8583 -3.8714 -12.7254 C.ar 1 <0> -0.0666 21 C18 -5.4565 -4.9107 -13.4183 C.ar 1 <0> -0.0952 22 C19 -5.8180 -6.0770 -12.7669 C.ar 1 <0> -0.0961 23 C20 -5.5888 -6.2276 -11.4093 C.ar 1 <0> -0.0657 24 C21 -4.9901 -5.1969 -10.6982 C.ar 1 <0> -0.1221 25 C22 -4.7209 -5.3049 -9.2492 C.2 1 <0> 0.4199 26 O2 -5.4780 -5.8935 -8.5076 O.2 1 <0> -0.4013 27 C23 -3.4540 -4.6467 -8.7289 C.3 1 <0> -0.0153 28 O3 -3.5846 -3.3570 -8.1274 O.3 1 <0> -0.2862 29 C24 -2.3548 -5.5948 -8.2453 C.3 1 <0> -0.1231 30 C25 -0.6484 0.5868 -10.5184 C.3 1 <0> -0.1194 31 C26 -0.1027 -1.1262 1.3503 C.3 1 <0> -0.1149 32 C27 -1.0123 -0.9417 2.5666 C.3 1 <0> -0.1228 33 C28 -0.2910 -1.4350 3.8225 C.3 1 <0> -0.1154 34 C29 -1.2006 -1.2504 5.0388 C.3 1 <0> -0.0985 35 C30 -0.5305 -1.8567 6.2734 C.3 1 <0> -0.1489 36 C31 -1.4440 0.2420 5.2718 C.3 1 <0> -0.1495 37 H3 -0.0992 1.3860 0.2925 H 1 <0> 0.0526 38 H4 -1.5716 1.2269 -0.6948 H 1 <0> 0.0548 39 H5 -1.6689 1.0880 1.0771 H 1 <0> 0.0546 40 H6 0.9553 -0.3511 -1.0869 H 1 <0> 0.0601 41 H7 0.2746 -1.9940 -1.1631 H 1 <0> 0.0594 42 H8 -1.6610 -1.1323 -2.4512 H 1 <0> 0.0590 43 H9 -0.9804 0.5106 -2.3750 H 1 <0> 0.0664 44 H10 1.0397 -0.2703 -3.5826 H 1 <0> 0.0601 45 H11 0.3590 -1.9132 -3.6588 H 1 <0> 0.0593 46 H12 0.0769 1.5546 -4.9149 H 1 <0> 0.0526 47 H13 -1.4356 1.3113 -5.8212 H 1 <0> 0.0548 48 H14 -1.4585 1.3353 -4.0415 H 1 <0> 0.0548 49 H15 1.0729 -0.3051 -6.1725 H 1 <0> 0.0613 50 H16 0.3900 -1.9456 -6.0696 H 1 <0> 0.0599 51 H17 -1.5981 -1.1982 -7.3492 H 1 <0> 0.0646 52 H18 -0.9152 0.4423 -7.4521 H 1 <0> 0.0659 53 H19 1.0526 -0.4531 -8.6665 H 1 <0> 0.0716 54 H20 0.3696 -2.0936 -8.5636 H 1 <0> 0.0712 55 H21 -1.9238 -1.5713 -11.3217 H 1 <0> 0.1126 56 H22 -1.1055 -3.8310 -10.2375 H 1 <0> 0.0988 57 H23 -1.0782 -2.9705 -8.6796 H 1 <0> 0.1025 58 H24 -4.5788 -2.9642 -13.2404 H 1 <0> 0.1429 59 H25 -5.6425 -4.8101 -14.4774 H 1 <0> 0.1409 60 H26 -6.2836 -6.8775 -13.3226 H 1 <0> 0.1410 61 H27 -5.8740 -7.1405 -10.9076 H 1 <0> 0.1434 62 H28 -1.7113 -5.0736 -7.5365 H 1 <0> 0.0860 63 H29 -2.8081 -6.4579 -7.7578 H 1 <0> 0.0834 64 H30 -1.7620 -5.9283 -9.0970 H 1 <0> 0.0894 65 H31 0.1521 0.6143 -11.2577 H 1 <0> 0.0675 66 H32 -1.6027 0.7790 -11.0089 H 1 <0> 0.0648 67 H33 -0.4694 1.3494 -9.7605 H 1 <0> 0.0656 68 H34 0.1428 -2.1822 1.2371 H 1 <0> 0.0596 69 H35 0.8137 -0.5533 1.4917 H 1 <0> 0.0602 70 H36 -1.2578 0.1143 2.6798 H 1 <0> 0.0665 71 H37 -1.9287 -1.5146 2.4253 H 1 <0> 0.0591 72 H38 -0.0454 -2.4909 3.7093 H 1 <0> 0.0599 73 H39 0.6255 -0.8620 3.9638 H 1 <0> 0.0605 74 H40 -2.1525 -1.7502 4.8598 H 1 <0> 0.0679 75 H41 0.4214 -1.3569 6.4525 H 1 <0> 0.0536 76 H42 -1.1785 -1.7252 7.1400 H 1 <0> 0.0535 77 H43 -0.3571 -2.9199 6.1075 H 1 <0> 0.0533 78 H44 -0.4921 0.7418 5.4508 H 1 <0> 0.0533 79 H45 -1.9214 0.6740 4.3922 H 1 <0> 0.0562 80 H46 -2.0921 0.3735 6.1383 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 49 1 25 10 50 1 26 11 12 1 27 11 51 1 28 11 52 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 2 33 13 30 1 34 14 15 1 35 14 55 1 36 15 16 1 37 15 56 1 38 15 57 1 39 16 27 1 40 16 28 1 41 16 17 1 42 17 18 2 43 17 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 20 58 1 48 21 22 ar 49 21 59 1 50 22 23 ar 51 22 60 1 52 23 24 ar 53 23 61 1 54 24 25 1 55 25 26 2 56 25 27 1 57 27 28 1 58 27 29 1 59 29 62 1 60 29 63 1 61 29 64 1 62 30 65 1 63 30 66 1 64 30 67 1 65 31 32 1 66 31 68 1 67 31 69 1 68 32 33 1 69 32 70 1 70 32 71 1 71 33 34 1 72 33 72 1 73 33 73 1 74 34 35 1 75 34 36 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 @MOLECULE ZINC03830624 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3087 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2050 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5324 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6596 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5328 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6179 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5053 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8147 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.3039 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1208 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> 0.0768 12 H2 4.2748 0.7441 1.5731 H 1 <0> 0.1075 13 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0478 14 H3 6.5681 1.4542 1.3602 H 1 <0> 0.0927 15 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0611 16 H4 6.1999 0.5817 -0.7673 H 1 <0> 0.1044 17 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3395 18 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.0657 19 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.5612 20 O4 6.1730 3.4424 0.8861 O.3 1 <0> -0.5407 21 O5 4.0349 2.6728 2.3271 O.3 1 <0> -0.5390 22 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1576 23 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1760 24 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4153 25 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4134 26 H9 6.1673 3.5352 -1.5423 H 1 <0> 0.0618 27 H10 7.6415 2.6164 -1.1541 H 1 <0> 0.0579 28 H11 7.1792 2.6087 -3.4976 H 1 <0> 0.3821 29 H12 7.0699 3.6613 0.5985 H 1 <0> 0.3822 30 H13 4.5087 2.5170 3.1555 H 1 <0> 0.3901 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 21 30 1 @MOLECULE ZINC13540331 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3347 2.5379 0.1761 C.3 1 <0> -0.1503 2 C2 0.1493 1.0277 0.0152 C.3 1 <0> -0.0920 3 H1 -0.9148 0.7942 -0.0213 H 1 <0> 0.0676 4 C3 0.7894 0.3059 1.2027 C.3 1 <0> -0.1145 5 C4 0.0402 0.6713 2.4857 C.3 1 <0> -0.1223 6 C5 0.6803 -0.0506 3.6732 C.3 1 <0> -0.1139 7 C6 -0.0689 0.3148 4.9562 C.3 1 <0> -0.0922 8 H2 -0.0916 1.3989 5.0675 H 1 <0> 0.0687 9 C7 -1.5002 -0.2203 4.8810 C.3 1 <0> -0.1500 10 C8 0.6453 -0.3063 6.1583 C.3 1 <0> -0.1134 11 C9 -0.0297 0.1603 7.4496 C.3 1 <0> -0.1170 12 C10 0.6845 -0.4608 8.6517 C.3 1 <0> -0.0918 13 C11 0.0197 -0.0011 9.9236 C.2 1 <0> -0.1033 14 C12 0.4741 1.0519 10.5566 C.2 1 <0> -0.1760 15 C13 1.5691 1.8858 9.9428 C.3 1 <0> -0.0609 16 C14 1.1196 3.3466 9.8734 C.3 1 <0> -0.0008 17 C15 0.2606 3.8450 11.0235 C.2 1 <0> 0.4205 18 O1 -0.8710 3.4425 11.1882 O.2 1 <0> -0.3951 19 C16 0.8643 4.8412 11.9327 C.ar 1 <0> -0.1201 20 C17 0.5892 4.8504 13.2932 C.ar 1 <0> -0.0666 21 C18 1.1804 5.8060 14.1027 C.ar 1 <0> -0.0952 22 C19 2.0413 6.7487 13.5682 C.ar 1 <0> -0.0961 23 C20 2.3280 6.7550 12.2132 C.ar 1 <0> -0.0657 24 C21 1.7451 5.8049 11.3862 C.ar 1 <0> -0.1221 25 C22 2.0172 5.7647 9.9343 C.2 1 <0> 0.4199 26 O2 2.1839 6.7806 9.2939 O.2 1 <0> -0.4013 27 C23 2.0796 4.3953 9.2787 C.3 1 <0> -0.0152 28 O3 0.9108 3.9433 8.5919 O.3 1 <0> -0.2861 29 C24 3.4590 3.9459 8.7927 C.3 1 <0> -0.1232 30 C25 -1.1679 -0.7528 10.4673 C.3 1 <0> -0.1195 31 C26 0.8173 0.5672 -1.2819 C.3 1 <0> -0.1149 32 C27 0.0960 1.1932 -2.4772 C.3 1 <0> -0.1227 33 C28 0.7640 0.7327 -3.7743 C.3 1 <0> -0.1154 34 C29 0.0427 1.3587 -4.9696 C.3 1 <0> -0.0985 35 C30 0.7849 0.9995 -6.2584 C.3 1 <0> -0.1489 36 C31 -1.3888 0.8230 -5.0392 C.3 1 <0> -0.1496 37 H3 1.3988 2.7714 0.2126 H 1 <0> 0.0526 38 H4 -0.1213 3.0521 -0.6699 H 1 <0> 0.0547 39 H5 -0.1412 2.8660 1.1002 H 1 <0> 0.0551 40 H6 0.7358 -0.7713 1.0449 H 1 <0> 0.0595 41 H7 1.8327 0.6085 1.2924 H 1 <0> 0.0599 42 H8 0.0938 1.7485 2.6435 H 1 <0> 0.0628 43 H9 -1.0031 0.3686 2.3960 H 1 <0> 0.0626 44 H10 0.6267 -1.1278 3.5154 H 1 <0> 0.0599 45 H11 1.7236 0.2521 3.7629 H 1 <0> 0.0595 46 H12 -1.4775 -1.3044 4.7698 H 1 <0> 0.0526 47 H13 -2.0340 0.0400 5.7951 H 1 <0> 0.0547 48 H14 -2.0090 0.2222 4.0246 H 1 <0> 0.0550 49 H15 0.5905 -1.3929 6.0919 H 1 <0> 0.0613 50 H16 1.6898 0.0052 6.1612 H 1 <0> 0.0599 51 H17 0.0252 1.2469 7.5161 H 1 <0> 0.0646 52 H18 -1.0742 -0.1512 7.4468 H 1 <0> 0.0659 53 H19 0.6297 -1.5474 8.5853 H 1 <0> 0.0716 54 H20 1.7290 -0.1492 8.6546 H 1 <0> 0.0712 55 H21 0.0640 1.3225 11.5184 H 1 <0> 0.1126 56 H22 2.4686 1.8110 10.5538 H 1 <0> 0.0988 57 H23 1.7817 1.5229 8.9372 H 1 <0> 0.1025 58 H24 -0.0815 4.1179 13.7174 H 1 <0> 0.1429 59 H25 0.9679 5.8155 15.1616 H 1 <0> 0.1409 60 H26 2.4936 7.4868 14.2139 H 1 <0> 0.1410 61 H27 3.0004 7.4940 11.8031 H 1 <0> 0.1434 62 H28 3.3420 3.2033 8.0034 H 1 <0> 0.0860 63 H29 4.0054 4.8056 8.4047 H 1 <0> 0.0835 64 H30 4.0124 3.5087 9.6238 H 1 <0> 0.0894 65 H31 -0.8241 -1.5345 11.1448 H 1 <0> 0.0675 66 H32 -1.8178 -0.0641 11.0072 H 1 <0> 0.0648 67 H33 -1.7209 -1.2037 9.6432 H 1 <0> 0.0656 68 H34 1.8616 0.8794 -1.2835 H 1 <0> 0.0601 69 H35 0.7628 -0.5191 -1.3529 H 1 <0> 0.0597 70 H36 -0.9483 0.8810 -2.4756 H 1 <0> 0.0627 71 H37 0.1505 2.2795 -2.4062 H 1 <0> 0.0629 72 H38 1.8083 1.0449 -3.7759 H 1 <0> 0.0600 73 H39 0.7095 -0.3537 -3.8453 H 1 <0> 0.0604 74 H40 0.0199 2.4422 -4.8534 H 1 <0> 0.0678 75 H41 0.8077 -0.0841 -6.3746 H 1 <0> 0.0536 76 H42 0.2710 1.4455 -7.1100 H 1 <0> 0.0535 77 H43 1.8047 1.3811 -6.2089 H 1 <0> 0.0533 78 H44 -1.3659 -0.2606 -5.1554 H 1 <0> 0.0533 79 H45 -1.9175 1.0789 -4.1210 H 1 <0> 0.0564 80 H46 -1.9026 1.2689 -5.8908 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 49 1 25 10 50 1 26 11 12 1 27 11 51 1 28 11 52 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 2 33 13 30 1 34 14 15 1 35 14 55 1 36 15 16 1 37 15 56 1 38 15 57 1 39 16 27 1 40 16 28 1 41 16 17 1 42 17 18 2 43 17 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 20 58 1 48 21 22 ar 49 21 59 1 50 22 23 ar 51 22 60 1 52 23 24 ar 53 23 61 1 54 24 25 1 55 25 26 2 56 25 27 1 57 27 28 1 58 27 29 1 59 29 62 1 60 29 63 1 61 29 64 1 62 30 65 1 63 30 66 1 64 30 67 1 65 31 32 1 66 31 68 1 67 31 69 1 68 32 33 1 69 32 70 1 70 32 71 1 71 33 34 1 72 33 72 1 73 33 73 1 74 34 35 1 75 34 36 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 @MOLECULE ZINC35645588 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5802 -5.1648 0.3776 C.3 1 <0> -0.2165 2 C2 -1.9417 -3.9387 0.9777 C.2 1 <0> 0.3902 3 O1 -1.1888 -4.0479 1.9232 O.2 1 <0> -0.4300 4 C3 -2.2297 -2.6165 0.4204 C.2 1 <0> -0.2597 5 C4 -1.2252 -1.8952 -0.2096 C.2 1 <0> 0.0273 6 C5 0.0361 -2.4968 -0.4489 C.ar 1 <0> -0.0786 7 C6 0.1195 -3.8686 -0.7369 C.ar 1 <0> -0.0461 8 C7 1.3347 -4.4465 -0.9676 C.ar 1 <0> -0.0599 9 C8 2.4959 -3.6833 -0.9189 C.ar 1 <0> 0.1694 10 C9 2.4291 -2.3179 -0.6333 C.ar 1 <0> 0.0884 11 C10 1.2066 -1.7218 -0.4047 C.ar 1 <0> -0.0492 12 O2 3.5677 -1.5758 -0.5864 O.3 1 <0> -0.4689 13 O3 3.6987 -4.2675 -1.1493 O.3 1 <0> -0.4570 14 N1 1.4166 -5.8931 -1.2707 N.pl3 1 <0> 0.0346 15 O4 0.4089 -6.5597 -1.3134 O.2 1 <0> -0.1588 16 O5 2.4911 -6.4079 -1.4755 O.3 1 <0> -0.1251 17 C11 -3.5769 -2.0548 0.5274 C.2 1 <0> 0.4037 18 O6 -3.8069 -0.9435 0.0977 O.2 1 <0> -0.4476 19 C12 -4.6785 -2.8566 1.1714 C.3 1 <0> -0.2059 20 H1 -2.1777 -6.0564 0.8584 H 1 <0> 0.0979 21 H2 -3.6586 -5.1248 0.5308 H 1 <0> 0.1066 22 H3 -2.3661 -5.2000 -0.6906 H 1 <0> 0.0984 23 H4 -1.4044 -0.8757 -0.5176 H 1 <0> 0.1628 24 H5 -0.7786 -4.4672 -0.7755 H 1 <0> 0.1649 25 H6 1.1501 -0.6653 -0.1880 H 1 <0> 0.1642 26 H7 3.8176 -1.1848 -1.4347 H 1 <0> 0.3995 27 H8 3.9678 -4.2607 -2.0781 H 1 <0> 0.4074 28 H9 -4.2676 -3.7843 1.5697 H 1 <0> 0.0810 29 H10 -5.1226 -2.2785 1.9817 H 1 <0> 0.1015 30 H11 -5.4422 -3.0869 0.4285 H 1 <0> 0.1053 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 17 1 9 5 6 1 10 5 23 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 24 1 15 8 9 ar 16 8 14 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 25 1 22 12 26 1 23 13 27 1 24 14 15 2 25 14 16 1 26 17 18 2 27 17 19 1 28 19 28 1 29 19 29 1 30 19 30 1 @MOLECULE ZINC04180493 13 12 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-nitro-propanoic acid @ATOM 1 C1 -1.2930 1.9290 0.0187 C.3 1 <0> -0.0320 2 C2 -2.2312 1.2822 1.0396 C.3 1 <0> 0.0597 3 H1 -1.7795 1.3316 2.0304 H 1 <0> 0.1139 4 C3 -3.5464 2.0179 1.0499 C.2 1 <0> 0.4455 5 O1 -4.5553 1.4566 0.6937 O.co2 1 <0> -0.6093 6 O2 -2.4525 -0.0842 0.6845 O.3 1 <0> -0.5326 7 N1 -0.0144 1.2138 0.0087 N.pl3 1 <0> -0.0129 8 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.1404 9 O4 1.0320 1.8371 0.0021 O.3 1 <0> -0.1974 10 H2 -1.1242 2.9712 0.2895 H 1 <0> 0.1446 11 H3 -1.7446 1.8796 -0.9721 H 1 <0> 0.1341 12 H4 -2.8532 -0.2040 -0.1873 H 1 <0> 0.3758 13 O5 -3.5969 3.2967 1.4546 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 13 1 10 6 12 1 11 7 8 2 12 7 9 1 @MOLECULE ZINC03830623 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3187 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2174 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5175 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6727 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5470 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6155 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5065 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8165 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.3005 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1175 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0851 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0997 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0431 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0898 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0529 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.0951 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3560 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.0808 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.5649 20 O4 4.7018 3.5050 2.9161 O.3 1 <0> -0.5397 21 O5 3.5603 1.3120 2.2948 O.3 1 <0> -0.5303 22 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1540 23 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1770 24 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4148 25 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4125 26 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0680 27 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0636 28 H11 3.9185 7.2809 0.4278 H 1 <0> 0.3860 29 H12 5.1057 4.3356 3.2025 H 1 <0> 0.3812 30 H13 4.0220 1.0815 3.1126 H 1 <0> 0.3878 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 21 30 1 @MOLECULE ZINC12496534 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2906 1.0390 -0.0273 C.3 1 <0> -0.1474 2 C2 1.1302 -0.4491 -0.3447 C.3 1 <0> -0.1072 3 C3 -0.2783 -0.8814 -0.0278 C.2 1 <0> -0.1631 4 C4 -0.9904 -1.5075 -0.9317 C.2 1 <0> -0.1502 5 C5 -0.3536 -1.9360 -2.2285 C.3 1 <0> -0.0835 6 C6 -0.5944 -3.4079 -2.4441 C.2 1 <0> -0.1563 7 C7 -1.1120 -3.8287 -3.5715 C.2 1 <0> -0.1470 8 C8 -1.3198 -2.8651 -4.7114 C.3 1 <0> -0.0841 9 C9 -0.6612 -3.4070 -5.9538 C.2 1 <0> -0.1567 10 C10 -1.3483 -3.5195 -7.0634 C.2 1 <0> -0.1454 11 C11 -2.7406 -2.9491 -7.1487 C.3 1 <0> -0.0838 12 C12 -2.8401 -2.0442 -8.3496 C.2 1 <0> -0.1445 13 C13 -3.7865 -2.2492 -9.2594 C.2 1 <0> -0.1260 14 C14 -4.8261 -3.2632 -9.0237 C.2 1 <0> -0.1428 15 C15 -5.8221 -3.4075 -9.8912 C.2 1 <0> -0.1689 16 C16 -6.8870 -4.4462 -9.6498 C.3 1 <0> 0.1322 17 H1 -6.8399 -5.2035 -10.4323 H 1 <0> 0.1097 18 C17 -8.2637 -3.7789 -9.6681 C.3 1 <0> -0.1455 19 C18 -9.3507 -4.8489 -9.5477 C.3 1 <0> -0.0895 20 C19 -10.7274 -4.1817 -9.5660 C.3 1 <0> -0.1839 21 C20 -11.7980 -5.2356 -9.4475 C.2 1 <0> 0.4874 22 O1 -11.4886 -6.4114 -9.3568 O.co2 1 <0> -0.6979 23 O2 -12.9736 -4.9124 -9.4423 O.co2 1 <0> -0.7101 24 O3 -6.6727 -5.0614 -8.3779 O.3 1 <0> -0.5543 25 H2 2.3093 1.3516 -0.2565 H 1 <0> 0.0549 26 H3 0.5891 1.6166 -0.6293 H 1 <0> 0.0548 27 H4 1.0876 1.2089 1.0301 H 1 <0> 0.0538 28 H5 1.3331 -0.6190 -1.4021 H 1 <0> 0.0757 29 H6 1.8316 -1.0267 0.2573 H 1 <0> 0.0677 30 H7 -0.7006 -0.6750 0.9446 H 1 <0> 0.1084 31 H8 -2.0338 -1.7165 -0.7474 H 1 <0> 0.1096 32 H9 -0.7913 -1.3718 -3.0521 H 1 <0> 0.0839 33 H10 0.7188 -1.7455 -2.1871 H 1 <0> 0.0827 34 H11 -0.3401 -4.1159 -1.6691 H 1 <0> 0.1090 35 H12 -1.3898 -4.8663 -3.6841 H 1 <0> 0.1111 36 H13 -2.3875 -2.7399 -4.8912 H 1 <0> 0.0854 37 H14 -0.8787 -1.9012 -4.4573 H 1 <0> 0.0821 38 H15 0.3773 -3.7027 -5.9293 H 1 <0> 0.1086 39 H16 -0.9170 -4.0211 -7.9171 H 1 <0> 0.1100 40 H17 -3.4608 -3.7616 -7.2453 H 1 <0> 0.0859 41 H18 -2.9555 -2.3787 -6.2451 H 1 <0> 0.0838 42 H19 -2.1421 -1.2290 -8.4708 H 1 <0> 0.1107 43 H20 -3.7926 -1.6715 -10.1718 H 1 <0> 0.1116 44 H21 -4.7796 -3.8903 -8.1456 H 1 <0> 0.1261 45 H22 -5.8686 -2.7805 -10.7692 H 1 <0> 0.1155 46 H23 -8.3424 -3.0853 -8.8310 H 1 <0> 0.0600 47 H24 -8.3914 -3.2349 -10.6039 H 1 <0> 0.0661 48 H25 -9.2720 -5.5426 -10.3848 H 1 <0> 0.0582 49 H26 -9.2230 -5.3929 -8.6119 H 1 <0> 0.0658 50 H27 -10.8061 -3.4880 -8.7289 H 1 <0> 0.0535 51 H28 -10.8551 -3.6377 -10.5019 H 1 <0> 0.0534 52 H29 -6.7011 -4.4452 -7.6332 H 1 <0> 0.3706 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 30 1 10 4 5 1 11 4 31 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 2 16 6 34 1 17 7 8 1 18 7 35 1 19 8 9 1 20 8 36 1 21 8 37 1 22 9 10 2 23 9 38 1 24 10 11 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 2 30 12 42 1 31 13 14 1 32 13 43 1 33 14 15 2 34 14 44 1 35 15 16 1 36 15 45 1 37 16 17 1 38 16 18 1 39 16 24 1 40 18 19 1 41 18 46 1 42 18 47 1 43 19 20 1 44 19 48 1 45 19 49 1 46 20 21 1 47 20 50 1 48 20 51 1 49 21 22 2 50 21 23 1 51 24 52 1 @MOLECULE ZINC04180494 13 12 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-nitro-propanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0316 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0561 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1300 4 C3 0.0665 1.1846 2.4845 C.2 1 <0> 0.4468 5 O1 -0.3956 0.4014 3.2801 O.co2 1 <0> -0.6104 6 O2 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5484 7 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.0037 8 O3 -1.0913 2.7301 -1.2357 O.2 1 <0> -0.1637 9 O4 -0.9403 0.8156 -2.1088 O.3 1 <0> -0.1862 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1283 11 H3 1.0099 1.4631 0.0003 H 1 <0> 0.1539 12 H4 -2.0229 0.0250 1.3720 H 1 <0> 0.3763 13 O5 1.2882 1.7032 2.6852 O.co2 1 <0> -0.7474 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 13 1 10 6 12 1 11 7 8 2 12 7 9 1 @MOLECULE ZINC02597049 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0878 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1110 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0855 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0871 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0859 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0843 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0750 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0590 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0870 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2413 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0604 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3818 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5436 14 O3 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5613 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5562 16 O5 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5464 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5690 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0659 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0693 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3951 21 H9 -0.2092 -4.2863 2.0604 H 1 <0> 0.3941 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3953 23 H11 -3.1339 -0.3252 0.9618 H 1 <0> 0.3891 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3852 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC01530416 25 24 0 0 0 SMALL USER_CHARGES octanoic acid @ATOM 1 C1 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1521 2 C2 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1263 3 C3 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1200 4 C4 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1200 5 C5 2.7554 5.0768 0.0030 C.3 1 <0> -0.1200 6 C6 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0990 7 C7 1.2350 3.0943 0.0069 C.3 1 <0> -0.1584 8 C8 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 10 H1 5.2886 9.4297 -0.8878 H 1 <0> 0.0521 11 H2 5.3056 9.4201 0.8920 H 1 <0> 0.0521 12 H3 6.8373 9.3652 -0.0129 H 1 <0> 0.0502 13 H4 6.2449 7.1254 0.8707 H 1 <0> 0.0598 14 H5 6.2279 7.1350 -0.9091 H 1 <0> 0.0598 15 H6 3.7681 7.4471 -0.8840 H 1 <0> 0.0589 16 H7 3.7851 7.4376 0.8959 H 1 <0> 0.0589 17 H8 4.7244 5.1428 0.8746 H 1 <0> 0.0597 18 H9 4.7074 5.1524 -0.9053 H 1 <0> 0.0597 19 H10 2.2476 5.4646 -0.8801 H 1 <0> 0.0555 20 H11 2.2646 5.4550 0.8998 H 1 <0> 0.0555 21 H12 3.2039 3.1603 0.8785 H 1 <0> 0.0585 22 H13 3.1869 3.1698 -0.9014 H 1 <0> 0.0585 23 H14 0.7272 3.4820 -0.8762 H 1 <0> 0.0613 24 H15 0.7441 3.4725 0.9036 H 1 <0> 0.0613 25 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 1 21 7 23 1 22 7 24 1 23 8 9 2 24 8 25 1 @MOLECULE ZINC12496340 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1546 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1211 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1179 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1468 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> 0.1239 7 H1 0.4580 -4.4283 -2.4352 H 1 <0> 0.1189 8 C7 2.0707 -4.5378 -3.8285 C.2 1 <0> -0.1092 9 C8 3.1129 -5.3713 -3.8127 C.2 1 <0> -0.2445 10 C9 3.6903 -5.8441 -5.0706 C.2 1 <0> 0.3653 11 O1 4.6378 -6.6018 -5.0562 O.2 1 <0> -0.4597 12 O2 2.2655 -4.5223 -1.4388 O.3 1 <0> -0.5540 13 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0533 14 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 15 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0613 17 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0610 18 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0608 19 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.0607 20 H9 1.2661 -2.3884 -0.3821 H 1 <0> 0.0700 21 H10 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0633 22 H11 0.9279 -2.1597 -3.4071 H 1 <0> 0.0764 23 H12 2.4777 -2.1435 -2.5317 H 1 <0> 0.0691 24 H13 1.6537 -4.2124 -4.7701 H 1 <0> 0.1305 25 H14 3.5300 -5.6966 -2.8711 H 1 <0> 0.1365 26 H15 3.2733 -5.5188 -6.0122 H 1 <0> 0.0977 27 H16 3.1852 -4.2243 -1.4604 H 1 <0> 0.3777 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 8 1 19 6 12 1 20 8 9 2 21 8 24 1 22 9 10 1 23 9 25 1 24 10 11 2 25 10 26 1 26 12 27 1 @MOLECULE ZINC03982574 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 0.6947 7.9202 -1.0350 C.3 1 <0> -0.1536 2 C2 -0.6433 7.1872 -1.1512 C.3 1 <0> -0.1257 3 C3 -1.1123 6.7582 0.2406 C.3 1 <0> -0.1173 4 C4 -2.4502 6.0251 0.1244 C.3 1 <0> -0.1467 5 C5 -2.9193 5.5962 1.5161 C.3 1 <0> 0.1262 6 H1 -2.1397 5.0044 1.9959 H 1 <0> 0.1095 7 C6 -4.1726 4.7688 1.3910 C.2 1 <0> -0.2062 8 C7 -4.1959 3.5417 1.8489 C.2 1 <0> -0.1205 9 C8 -3.0587 3.0320 2.6963 C.3 1 <0> -0.0867 10 C9 -3.6069 2.4401 3.9692 C.2 1 <0> -0.1591 11 C10 -3.2782 1.2213 4.3194 C.2 1 <0> -0.1417 12 C11 -2.2146 0.4780 3.5531 C.3 1 <0> -0.0846 13 C12 -1.1640 -0.0236 4.5101 C.2 1 <0> -0.1632 14 C13 -0.8327 -1.2910 4.5135 C.2 1 <0> -0.1391 15 C14 -1.3631 -2.2114 3.4446 C.3 1 <0> -0.0848 16 C15 -0.2145 -2.9322 2.7871 C.2 1 <0> -0.1718 17 C16 -0.2114 -4.2408 2.7259 C.2 1 <0> -0.1375 18 C17 -1.4189 -5.0193 3.1807 C.3 1 <0> -0.1053 19 C18 -1.8429 -5.9924 2.0789 C.3 1 <0> -0.0922 20 C19 -3.0689 -6.7828 2.5406 C.3 1 <0> -0.1583 21 C20 -3.4865 -7.7414 1.4553 C.2 1 <0> 0.4572 22 O1 -2.8672 -7.7876 0.4189 O.co2 1 <0> -0.6421 23 O2 -3.1909 6.7558 2.3057 O.3 1 <0> -0.5585 24 H2 1.0288 8.2258 -2.0265 H 1 <0> 0.0528 25 H3 0.5727 8.8013 -0.4051 H 1 <0> 0.0533 26 H4 1.4356 7.2557 -0.5906 H 1 <0> 0.0540 27 H5 -0.5213 6.3060 -1.7811 H 1 <0> 0.0605 28 H6 -1.3843 7.8517 -1.5955 H 1 <0> 0.0593 29 H7 -1.2343 7.6393 0.8705 H 1 <0> 0.0679 30 H8 -0.3713 6.0937 0.6849 H 1 <0> 0.0613 31 H9 -2.3283 5.1440 -0.5055 H 1 <0> 0.0725 32 H10 -3.1912 6.6897 -0.3199 H 1 <0> 0.0650 33 H11 -5.0517 5.1876 0.9237 H 1 <0> 0.1117 34 H12 -5.0300 2.8953 1.6191 H 1 <0> 0.1134 35 H13 -2.5104 2.2670 2.1465 H 1 <0> 0.0876 36 H14 -2.3880 3.8564 2.9383 H 1 <0> 0.0825 37 H15 -4.2706 3.0207 4.5926 H 1 <0> 0.1095 38 H16 -3.7695 0.7492 5.1573 H 1 <0> 0.1113 39 H17 -2.6652 -0.3671 3.0328 H 1 <0> 0.0872 40 H18 -1.7544 1.1483 2.8271 H 1 <0> 0.0806 41 H19 -0.6842 0.6619 5.1930 H 1 <0> 0.1072 42 H20 -0.1794 -1.6763 5.2825 H 1 <0> 0.1089 43 H21 -2.0390 -2.9388 3.8941 H 1 <0> 0.0880 44 H22 -1.9016 -1.6283 2.6975 H 1 <0> 0.0803 45 H23 0.6060 -2.3699 2.3664 H 1 <0> 0.1047 46 H24 0.6566 -4.7617 2.3496 H 1 <0> 0.1079 47 H25 -1.1722 -5.5778 4.0836 H 1 <0> 0.0662 48 H26 -2.2370 -4.3305 3.3917 H 1 <0> 0.0716 49 H27 -2.0896 -5.4339 1.1759 H 1 <0> 0.0601 50 H28 -1.0249 -6.6812 1.8679 H 1 <0> 0.0600 51 H29 -2.8222 -7.3414 3.4435 H 1 <0> 0.0622 52 H30 -3.8870 -6.0941 2.7515 H 1 <0> 0.0618 53 H31 -3.8764 7.3303 1.9380 H 1 <0> 0.3722 54 O3 -4.5466 -8.5438 1.6400 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 7 1 16 5 23 1 17 7 8 2 18 7 33 1 19 8 9 1 20 8 34 1 21 9 10 1 22 9 35 1 23 9 36 1 24 10 11 2 25 10 37 1 26 11 12 1 27 11 38 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 2 32 13 41 1 33 14 15 1 34 14 42 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 2 39 16 45 1 40 17 18 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 54 1 53 23 53 1 @MOLECULE ZINC02596997 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1296 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0415 3 C3 0.0061 -0.6954 -1.1674 C.2 1 <0> -0.2673 4 C4 0.0259 -2.1051 -1.1488 C.2 1 <0> 0.5122 5 O1 0.0297 -2.7124 -2.2045 O.2 1 <0> -0.4647 6 O2 0.0411 -2.7950 0.0025 O.3 1 <0> -0.2714 7 C5 0.0380 -2.1693 1.1991 C.ar 1 <0> 0.1860 8 C6 0.0243 -0.7629 1.2543 C.ar 1 <0> -0.1877 9 C7 0.0261 -0.1105 2.4922 C.ar 1 <0> -0.0152 10 C8 0.0465 -0.8421 3.6444 C.ar 1 <0> -0.2027 11 C9 0.0655 -2.2344 3.5961 C.ar 1 <0> 0.1841 12 C10 0.0533 -2.8969 2.3791 C.ar 1 <0> -0.1720 13 O3 0.0862 -2.9478 4.7507 O.3 1 <0> -0.3123 14 C11 0.0871 -2.2057 5.9719 C.3 1 <0> 0.2137 15 H1 -0.7642 -1.5251 5.9843 H 1 <0> 0.1202 16 C12 -0.0138 -3.1709 7.1560 C.3 1 <0> 0.0661 17 H2 -0.0539 -2.6037 8.0859 H 1 <0> 0.1036 18 C13 1.2158 -4.0843 7.1662 C.3 1 <0> 0.0833 19 H3 1.2294 -4.6877 6.2585 H 1 <0> 0.0823 20 C14 2.4794 -3.2206 7.2263 C.3 1 <0> 0.0899 21 H4 3.3606 -3.8603 7.1782 H 1 <0> 0.0850 22 C15 2.4839 -2.2534 6.0395 C.3 1 <0> 0.1005 23 H5 2.5146 -2.8201 5.1089 H 1 <0> 0.0899 24 O4 1.2989 -1.4551 6.0725 O.3 1 <0> -0.3533 25 C16 3.7130 -1.3463 6.1253 C.3 1 <0> 0.0892 26 O5 3.7801 -0.5236 4.9588 O.3 1 <0> -0.5661 27 O6 2.4935 -2.4794 8.4479 O.3 1 <0> -0.5493 28 O7 1.1655 -4.9410 8.3089 O.3 1 <0> -0.5590 29 O8 -1.1968 -3.9621 7.0277 O.3 1 <0> -0.5502 30 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0923 31 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0848 32 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0810 33 H9 -0.0061 -0.1665 -2.1090 H 1 <0> 0.1629 34 H10 0.0118 0.9686 2.5359 H 1 <0> 0.1436 35 H11 0.0483 -0.3384 4.5997 H 1 <0> 0.1465 36 H12 0.0678 -3.9764 2.3498 H 1 <0> 0.1513 37 H13 3.6379 -0.7154 7.0110 H 1 <0> 0.0688 38 H14 4.6125 -1.9584 6.1904 H 1 <0> 0.0645 39 H15 4.5366 0.0786 4.9452 H 1 <0> 0.3842 40 H16 2.4872 -3.0305 9.2425 H 1 <0> 0.3898 41 H17 0.3860 -5.5125 8.3379 H 1 <0> 0.3953 42 H18 -2.0147 -3.4466 7.0100 H 1 <0> 0.3884 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 9 34 1 17 10 11 ar 18 10 35 1 19 11 12 ar 20 11 13 1 21 12 36 1 22 13 14 1 23 14 15 1 24 14 24 1 25 14 16 1 26 16 17 1 27 16 18 1 28 16 29 1 29 18 19 1 30 18 20 1 31 18 28 1 32 20 21 1 33 20 22 1 34 20 27 1 35 22 23 1 36 22 24 1 37 22 25 1 38 25 26 1 39 25 37 1 40 25 38 1 41 26 39 1 42 27 40 1 43 28 41 1 44 29 42 1 @MOLECULE ZINC12495581 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4449 2.1288 0.0864 C.3 1 <0> -0.1536 2 C2 -0.4041 0.6198 -0.1626 C.3 1 <0> -0.1263 3 C3 -1.7786 0.0166 0.1337 C.3 1 <0> -0.1210 4 C4 -1.7378 -1.4924 -0.1153 C.3 1 <0> -0.1151 5 C5 -3.1123 -2.0956 0.1811 C.3 1 <0> -0.1011 6 C6 -3.0721 -3.5819 -0.0642 C.2 1 <0> -0.1636 7 C7 -3.4780 -4.4105 0.8658 C.2 1 <0> -0.1481 8 C8 -4.1351 -3.8793 2.1137 C.3 1 <0> -0.0844 9 C9 -5.4654 -4.5597 2.3095 C.2 1 <0> -0.1556 10 C10 -5.7479 -5.1284 3.4552 C.2 1 <0> -0.1462 11 C11 -4.8158 -4.9643 4.6280 C.3 1 <0> -0.0868 12 C12 -5.5881 -4.4497 5.8153 C.2 1 <0> -0.1498 13 C13 -5.5275 -5.0828 6.9605 C.2 1 <0> -0.1530 14 C14 -4.5540 -6.2186 7.1430 C.3 1 <0> -0.0900 15 C15 -3.7006 -5.9640 8.3871 C.3 1 <0> -0.0134 16 H1 -4.1781 -5.3853 9.1779 H 1 <0> 0.1193 17 C16 -2.7014 -7.0465 8.8000 C.3 1 <0> 0.0033 18 H2 -2.5148 -7.1860 9.8648 H 1 <0> 0.1245 19 O1 -2.2913 -5.8103 8.2079 O.3 1 <0> -0.3552 20 C17 -2.6245 -8.3106 7.9414 C.3 1 <0> -0.1096 21 C18 -1.6643 -9.3098 8.5898 C.3 1 <0> -0.0912 22 C19 -1.5873 -10.5739 7.7312 C.3 1 <0> -0.1833 23 C20 -0.6416 -11.5581 8.3699 C.2 1 <0> 0.4879 24 O2 -0.0810 -11.2748 9.4149 O.co2 1 <0> -0.6992 25 O3 -0.4370 -12.6377 7.8415 O.co2 1 <0> -0.7085 26 H3 0.5344 2.5585 -0.1247 H 1 <0> 0.0528 27 H4 -1.1899 2.5846 -0.5657 H 1 <0> 0.0525 28 H5 -0.7081 2.3184 1.1270 H 1 <0> 0.0536 29 H6 -0.1408 0.4302 -1.2032 H 1 <0> 0.0600 30 H7 0.3410 0.1639 0.4895 H 1 <0> 0.0615 31 H8 -2.0418 0.2062 1.1744 H 1 <0> 0.0614 32 H9 -2.5236 0.4724 -0.5183 H 1 <0> 0.0602 33 H10 -1.4745 -1.6820 -1.1559 H 1 <0> 0.0609 34 H11 -0.9927 -1.9483 0.5368 H 1 <0> 0.0631 35 H12 -3.3756 -1.9060 1.2217 H 1 <0> 0.0759 36 H13 -3.8574 -1.6397 -0.4710 H 1 <0> 0.0669 37 H14 -2.7087 -3.9641 -1.0067 H 1 <0> 0.1080 38 H15 -3.3418 -5.4742 0.7382 H 1 <0> 0.1097 39 H16 -3.4955 -4.0777 2.9737 H 1 <0> 0.0849 40 H17 -4.2877 -2.8046 2.0146 H 1 <0> 0.0826 41 H18 -6.1860 -4.5783 1.5052 H 1 <0> 0.1085 42 H19 -6.6487 -5.7150 3.5594 H 1 <0> 0.1103 43 H20 -4.3693 -5.9275 4.8748 H 1 <0> 0.0862 44 H21 -4.0296 -4.2546 4.3707 H 1 <0> 0.0835 45 H22 -6.1917 -3.5589 5.7220 H 1 <0> 0.1094 46 H23 -6.1752 -4.7907 7.7740 H 1 <0> 0.1123 47 H24 -5.1034 -7.1521 7.2641 H 1 <0> 0.0896 48 H25 -3.9083 -6.2879 6.2675 H 1 <0> 0.0883 49 H26 -3.6155 -8.7574 7.8631 H 1 <0> 0.0756 50 H27 -2.2626 -8.0523 6.9462 H 1 <0> 0.0676 51 H28 -0.6732 -8.8630 8.6682 H 1 <0> 0.0610 52 H29 -2.0261 -9.5681 9.5850 H 1 <0> 0.0624 53 H30 -2.5784 -11.0207 7.6528 H 1 <0> 0.0562 54 H31 -1.2255 -10.3156 6.7360 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 2 32 12 45 1 33 13 14 1 34 13 46 1 35 14 15 1 36 14 47 1 37 14 48 1 38 15 16 1 39 15 19 1 40 15 17 1 41 17 18 1 42 17 19 1 43 17 20 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 53 1 52 22 54 1 53 23 24 2 54 23 25 1 @MOLECULE ZINC05765036 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1040 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1252 3 C3 0.0056 -0.6865 -1.2084 C.ar 1 <0> 0.0864 4 C4 0.0248 -2.0919 -1.1857 C.ar 1 <0> -0.0617 5 C5 0.0391 -2.7432 0.0474 C.ar 1 <0> -0.1201 6 C6 0.0339 -1.9836 1.1979 C.ar 1 <0> 0.0656 7 N1 0.0219 -0.6633 1.1422 N.ar 1 <0> -0.4569 8 C7 0.0242 -2.5346 -2.5884 C.ar 1 <0> -0.1214 9 C8 0.0383 -3.7874 -3.2002 C.ar 1 <0> -0.0356 10 C9 0.0330 -3.8807 -4.5734 C.ar 1 <0> -0.1741 11 C10 0.0136 -2.7283 -5.3537 C.ar 1 <0> 0.1513 12 O1 0.0086 -2.8305 -6.7086 O.3 1 <0> -0.4954 13 C11 -0.0009 -1.4801 -4.7588 C.ar 1 <0> -0.1741 14 C12 0.0046 -1.3697 -3.3723 C.ar 1 <0> 0.1652 15 N2 -0.0062 -0.2742 -2.5278 N.pl3 1 <0> -0.6035 16 H1 -0.0202 0.6508 -2.8196 H 1 <0> 0.4208 17 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0795 18 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0667 19 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0847 20 H5 0.0537 -3.8218 0.1000 H 1 <0> 0.1391 21 H6 0.0445 -2.4751 2.1596 H 1 <0> 0.1624 22 H7 0.0537 -4.6834 -2.5974 H 1 <0> 0.1338 23 H8 0.0443 -4.8513 -5.0470 H 1 <0> 0.1368 24 H9 -0.0159 -0.5905 -5.3711 H 1 <0> 0.1334 25 H10 -0.8762 -2.8720 -7.0966 H 1 <0> 0.3959 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 15 1 8 3 4 ar 9 4 5 ar 10 4 8 1 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 21 1 15 8 14 ar 16 8 9 ar 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 1 22 11 13 ar 23 12 25 1 24 13 14 ar 25 13 24 1 26 14 15 1 27 15 16 1 @MOLECULE ZINC12496298 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1527 2.1130 1.7477 C.3 1 <0> -0.1541 2 C2 -0.0354 0.6573 1.2915 C.3 1 <0> -0.1256 3 C3 -1.4329 0.0458 1.1731 C.3 1 <0> -0.1213 4 C4 -1.3157 -1.4098 0.7169 C.3 1 <0> -0.1179 5 C5 -2.7132 -2.0213 0.5985 C.3 1 <0> -0.1088 6 C6 -2.5960 -3.4770 0.1423 C.3 1 <0> -0.0121 7 H1 -1.7311 -3.7097 -0.4790 H 1 <0> 0.1215 8 C7 -3.8910 -4.2482 -0.1207 C.3 1 <0> -0.0010 9 H2 -3.8857 -4.9936 -0.9160 H 1 <0> 0.1225 10 O1 -3.0728 -4.4926 1.0273 O.3 1 <0> -0.3488 11 C8 -5.2150 -3.5108 0.0892 C.3 1 <0> -0.0883 12 C9 -6.3567 -4.3972 -0.3373 C.2 1 <0> -0.1696 13 C10 -7.3563 -4.6168 0.4805 C.2 1 <0> -0.1343 14 C11 -7.4474 -3.8586 1.7797 C.3 1 <0> -0.0862 15 C12 -8.7968 -3.1954 1.8808 C.2 1 <0> -0.1639 16 C13 -9.5379 -3.3770 2.9456 C.2 1 <0> -0.1376 17 C14 -8.9787 -4.1125 4.1362 C.3 1 <0> -0.0848 18 C15 -9.1447 -3.2668 5.3724 C.2 1 <0> -0.1734 19 C16 -9.7350 -3.7632 6.4313 C.2 1 <0> -0.1363 20 C17 -10.0903 -5.2269 6.4792 C.3 1 <0> -0.1060 21 C18 -9.5125 -5.8506 7.7512 C.3 1 <0> -0.0866 22 C19 -9.8732 -7.3367 7.7999 C.3 1 <0> -0.1839 23 C20 -9.3041 -7.9510 9.0528 C.2 1 <0> 0.4878 24 O2 -8.6689 -7.2639 9.8344 O.co2 1 <0> -0.6995 25 O3 -9.4789 -9.1351 9.2848 O.co2 1 <0> -0.7094 26 H3 0.8429 2.5486 1.8321 H 1 <0> 0.0527 27 H4 -0.7352 2.6764 1.0188 H 1 <0> 0.0531 28 H5 -0.6492 2.1510 2.7173 H 1 <0> 0.0542 29 H6 0.4611 0.6193 0.3219 H 1 <0> 0.0602 30 H7 0.5471 0.0939 2.0204 H 1 <0> 0.0611 31 H8 -1.9295 0.0838 2.1427 H 1 <0> 0.0631 32 H9 -2.0155 0.6093 0.4442 H 1 <0> 0.0623 33 H10 -0.8192 -1.4478 -0.2527 H 1 <0> 0.0641 34 H11 -0.7331 -1.9733 1.4458 H 1 <0> 0.0644 35 H12 -3.2097 -1.9833 1.5681 H 1 <0> 0.0751 36 H13 -3.2958 -1.4579 -0.1304 H 1 <0> 0.0802 37 H14 -5.3263 -3.2568 1.1433 H 1 <0> 0.0897 38 H15 -5.2212 -2.5983 -0.5070 H 1 <0> 0.0867 39 H16 -6.3509 -4.8513 -1.3171 H 1 <0> 0.1120 40 H17 -8.1150 -5.3412 0.2237 H 1 <0> 0.1123 41 H18 -7.3186 -4.5492 2.6132 H 1 <0> 0.0883 42 H19 -6.6660 -3.0994 1.8129 H 1 <0> 0.0807 43 H20 -9.1530 -2.5703 1.0752 H 1 <0> 0.1073 44 H21 -10.5495 -2.9997 2.9703 H 1 <0> 0.1089 45 H22 -9.5129 -5.0538 4.2656 H 1 <0> 0.0875 46 H23 -7.9201 -4.3149 3.9739 H 1 <0> 0.0804 47 H24 -8.7770 -2.2514 5.3854 H 1 <0> 0.1044 48 H25 -9.9671 -3.1235 7.2699 H 1 <0> 0.1076 49 H26 -11.1746 -5.3378 6.4803 H 1 <0> 0.0641 50 H27 -9.6745 -5.7305 5.6064 H 1 <0> 0.0697 51 H28 -8.4282 -5.7398 7.7501 H 1 <0> 0.0590 52 H29 -9.9283 -5.3471 8.6240 H 1 <0> 0.0587 53 H30 -10.9575 -7.4475 7.8010 H 1 <0> 0.0549 54 H31 -9.4574 -7.8402 6.9271 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 37 1 25 11 38 1 26 12 13 2 27 12 39 1 28 13 14 1 29 13 40 1 30 14 15 1 31 14 41 1 32 14 42 1 33 15 16 2 34 15 43 1 35 16 17 1 36 16 44 1 37 17 18 1 38 17 45 1 39 17 46 1 40 18 19 2 41 18 47 1 42 19 20 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 53 1 52 22 54 1 53 23 24 2 54 23 25 1 @MOLECULE ZINC03978523 83 86 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 -0.4725 -0.0936 0.4630 H 1 <0> 0.0594 2 C1 -0.5057 0.9954 0.4934 C.3 1 <0> -0.1150 3 C2 0.9177 1.5514 0.4176 C.3 1 <0> -0.1217 4 C3 1.7316 1.0327 1.6048 C.3 1 <0> -0.1162 5 C4 3.1550 1.5887 1.5291 C.3 1 <0> -0.0849 6 H2 3.5911 1.3404 0.5615 H 1 <0> 0.0750 7 C5 3.1183 3.1091 1.6968 C.3 1 <0> -0.1572 8 C6 4.0035 0.9726 2.6444 C.3 1 <0> -0.0718 9 H3 3.5750 1.2008 3.6158 H 1 <0> 0.0711 10 C7 4.1246 -0.5605 2.4366 C.3 1 <0> -0.1187 11 C8 5.6487 -0.8723 2.3719 C.3 1 <0> -0.1112 12 C9 6.2480 0.3127 3.1443 C.3 1 <0> -0.0249 13 C10 5.4409 1.4907 2.5512 C.3 1 <0> -0.0423 14 C11 5.7895 2.7242 3.3514 C.3 1 <0> -0.1082 15 C12 7.2787 3.0115 3.1752 C.3 1 <0> -0.0764 16 C13 8.1483 1.7976 2.9589 C.2 1 <0> -0.1044 17 C14 7.7104 0.5651 2.9335 C.2 1 <0> -0.0945 18 C15 8.5755 -0.6509 2.7171 C.3 1 <0> -0.0799 19 C16 9.9851 -0.2983 2.2446 C.3 1 <0> -0.1121 20 C17 10.4504 0.8853 3.0928 C.3 1 <0> -0.0566 21 H4 10.1761 0.6285 4.1482 H 1 <0> 0.0614 22 C18 9.6238 2.0983 2.7262 C.3 1 <0> -0.0099 23 C19 10.0452 3.3018 3.5662 C.3 1 <0> -0.1035 24 C20 11.5362 3.5700 3.3576 C.3 1 <0> -0.1505 25 C21 12.3624 2.3689 3.7952 C.3 1 <0> 0.1186 26 H5 12.2490 2.2273 4.8757 H 1 <0> 0.0484 27 C22 11.9495 1.0799 3.0824 C.3 1 <0> -0.0380 28 C23 12.5399 1.0456 1.6729 C.3 1 <0> -0.1359 29 C24 12.5902 -0.0878 3.8731 C.3 1 <0> -0.1467 30 O1 13.7461 2.6270 3.5207 O.3 1 <0> -0.5656 31 C25 9.7624 2.4643 1.2468 C.3 1 <0> -0.1458 32 C26 5.7880 1.7100 1.0712 C.3 1 <0> -0.1492 33 C27 5.9658 0.1262 4.6359 C.3 1 <0> -0.1336 34 C28 -1.3197 1.5141 -0.6938 C.3 1 <0> -0.0982 35 H6 -0.8054 1.2671 -1.6226 H 1 <0> 0.0675 36 C29 -2.7033 0.8611 -0.6877 C.3 1 <0> -0.1490 37 C30 -1.4718 3.0325 -0.5834 C.3 1 <0> -0.1492 38 H7 -0.9731 1.3189 1.4234 H 1 <0> 0.0600 39 H8 1.3851 1.2279 -0.5124 H 1 <0> 0.0582 40 H9 0.8844 2.6405 0.4480 H 1 <0> 0.0657 41 H10 1.2642 1.3562 2.5349 H 1 <0> 0.0582 42 H11 1.7649 -0.0563 1.5745 H 1 <0> 0.0616 43 H12 2.6822 3.3574 2.6644 H 1 <0> 0.0514 44 H13 4.1323 3.5052 1.6429 H 1 <0> 0.0650 45 H14 2.5141 3.5477 0.9027 H 1 <0> 0.0528 46 H15 3.6654 -1.0913 3.2680 H 1 <0> 0.0615 47 H16 3.6484 -0.8479 1.4993 H 1 <0> 0.0639 48 H17 5.8644 -1.8060 2.8966 H 1 <0> 0.0599 49 H18 6.0059 -0.9159 1.3504 H 1 <0> 0.0702 50 H19 5.2201 3.5802 2.9540 H 1 <0> 0.0640 51 H20 5.5376 2.6238 4.4022 H 1 <0> 0.0653 52 H21 7.4081 3.6992 2.3396 H 1 <0> 0.0667 53 H22 7.6285 3.5254 4.0776 H 1 <0> 0.0643 54 H23 8.6493 -1.2028 3.6555 H 1 <0> 0.0661 55 H24 8.1072 -1.2930 1.9705 H 1 <0> 0.0692 56 H25 10.6349 -1.1640 2.4097 H 1 <0> 0.0650 57 H26 9.9742 -0.0690 1.1852 H 1 <0> 0.0700 58 H27 9.4727 4.1797 3.2609 H 1 <0> 0.0685 59 H28 9.8527 3.0953 4.6197 H 1 <0> 0.0623 60 H29 11.7446 3.8231 2.3230 H 1 <0> 0.0753 61 H30 11.8204 4.4347 3.9763 H 1 <0> 0.0581 62 H31 12.1926 1.9134 1.1123 H 1 <0> 0.0571 63 H32 13.6280 1.0643 1.7342 H 1 <0> 0.0623 64 H33 12.2201 0.1345 1.1671 H 1 <0> 0.0517 65 H34 12.3305 -1.0339 3.3982 H 1 <0> 0.0557 66 H35 13.6738 0.0298 3.8803 H 1 <0> 0.0613 67 H36 12.2172 -0.0809 4.8973 H 1 <0> 0.0492 68 H37 14.0996 3.4027 3.9773 H 1 <0> 0.3744 69 H38 9.0577 3.2589 1.0016 H 1 <0> 0.0527 70 H39 10.7786 2.8067 1.0509 H 1 <0> 0.0627 71 H40 9.5497 1.5882 0.6342 H 1 <0> 0.0582 72 H41 5.1186 2.4589 0.6481 H 1 <0> 0.0623 73 H42 6.8186 2.0548 0.9870 H 1 <0> 0.0588 74 H43 5.6733 0.7719 0.5282 H 1 <0> 0.0542 75 H44 6.4417 -0.7906 4.9838 H 1 <0> 0.0523 76 H45 6.3650 0.9757 5.1901 H 1 <0> 0.0545 77 H46 4.8898 0.0607 4.7967 H 1 <0> 0.0578 78 H47 -3.2176 1.1081 0.2411 H 1 <0> 0.0535 79 H48 -3.2832 1.2306 -1.5334 H 1 <0> 0.0534 80 H49 -2.5949 -0.2206 -0.7664 H 1 <0> 0.0532 81 H50 -1.9861 3.2795 0.3454 H 1 <0> 0.0531 82 H51 -0.4861 3.4977 -0.5877 H 1 <0> 0.0561 83 H52 -2.0517 3.4020 -1.4291 H 1 <0> 0.0519 @BOND 1 1 2 1 2 2 3 1 3 2 34 1 4 2 38 1 5 3 4 1 6 3 39 1 7 3 40 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 7 1 13 5 8 1 14 7 43 1 15 7 44 1 16 7 45 1 17 8 9 1 18 8 13 1 19 8 10 1 20 10 11 1 21 10 46 1 22 10 47 1 23 11 12 1 24 11 48 1 25 11 49 1 26 12 17 1 27 12 13 1 28 12 33 1 29 13 14 1 30 13 32 1 31 14 15 1 32 14 50 1 33 14 51 1 34 15 16 1 35 15 52 1 36 15 53 1 37 16 22 1 38 16 17 2 39 17 18 1 40 18 19 1 41 18 54 1 42 18 55 1 43 19 20 1 44 19 56 1 45 19 57 1 46 20 21 1 47 20 27 1 48 20 22 1 49 22 23 1 50 22 31 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 1 55 24 60 1 56 24 61 1 57 25 26 1 58 25 27 1 59 25 30 1 60 27 28 1 61 27 29 1 62 28 62 1 63 28 63 1 64 28 64 1 65 29 65 1 66 29 66 1 67 29 67 1 68 30 68 1 69 31 69 1 70 31 70 1 71 31 71 1 72 32 72 1 73 32 73 1 74 32 74 1 75 33 75 1 76 33 76 1 77 33 77 1 78 34 35 1 79 34 36 1 80 34 37 1 81 36 78 1 82 36 79 1 83 36 80 1 84 37 81 1 85 37 82 1 86 37 83 1 @MOLECULE ZINC06761404 28 28 0 0 0 SMALL USER_CHARGES N-[4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 7.0361 4.4643 2.3825 C.3 1 <0> -0.1701 2 C2 5.5700 4.1160 2.4002 C.2 1 <0> 0.5194 3 O1 4.9867 4.0013 3.4573 O.2 1 <0> -0.5302 4 N1 4.9072 3.9318 1.2412 N.am 1 <0> -0.7226 5 C3 3.4820 3.5932 1.2583 C.3 1 <0> 0.0718 6 H1 2.9916 4.1086 2.0842 H 1 <0> 0.1467 7 C4 2.8357 4.0114 -0.0681 C.3 1 <0> 0.1154 8 H2 3.4040 3.5928 -0.8987 H 1 <0> 0.0869 9 C5 1.3992 3.4815 -0.1109 C.3 1 <0> 0.0854 10 H3 0.9320 3.7726 -1.0516 H 1 <0> 0.1002 11 C6 1.4181 1.9544 -0.0010 C.3 1 <0> 0.0701 12 H4 1.9550 1.5338 -0.8512 H 1 <0> 0.1002 13 O2 2.0868 1.5721 1.2338 O.3 1 <0> -0.3494 14 C7 3.3154 2.0983 1.4199 C.2 1 <0> 0.4758 15 O3 4.2554 1.3956 1.7070 O.2 1 <0> -0.4303 16 C8 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0784 17 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5598 18 O5 0.6564 4.0288 0.9803 O.3 1 <0> -0.5381 19 O6 2.8249 5.4370 -0.1663 O.3 1 <0> -0.5352 20 H5 7.1518 5.5478 2.3555 H 1 <0> 0.0980 21 H6 7.5140 4.0702 3.2794 H 1 <0> 0.0979 22 H7 7.5029 4.0269 1.5000 H 1 <0> 0.0826 23 H8 5.3738 4.0235 0.3958 H 1 <0> 0.4048 24 H9 -0.5445 1.7859 -0.8732 H 1 <0> 0.0772 25 H10 -0.5275 1.7763 0.9067 H 1 <0> 0.0661 26 H11 -0.8759 -0.4094 0.0082 H 1 <0> 0.3891 27 H12 -0.2639 3.7341 1.0167 H 1 <0> 0.3842 28 H13 3.7035 5.8399 -0.1383 H 1 <0> 0.3854 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 19 1 15 9 10 1 16 9 11 1 17 9 18 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 1 22 14 15 2 23 16 17 1 24 16 24 1 25 16 25 1 26 17 26 1 27 18 27 1 28 19 28 1 @MOLECULE ZINC00895903 29 30 0 0 0 SMALL USER_CHARGES 2-[2-(5-hydroxy-1H-indol-3-yl)acetyl]aminoacetic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1243 2 C2 -0.0166 1.3730 0.0096 C.ar 1 <0> -0.1168 3 C3 1.1781 2.0845 0.0020 C.ar 1 <0> 0.0896 4 C4 2.3998 1.3876 -0.0130 C.ar 1 <0> -0.0733 5 C5 2.4068 -0.0087 -0.0205 C.ar 1 <0> -0.0895 6 C6 1.2097 -0.6968 -0.0132 C.ar 1 <0> 0.0715 7 O1 1.2102 -2.0567 -0.0205 O.3 1 <0> -0.4997 8 C7 3.4494 2.4096 -0.0163 C.2 1 <0> -0.1436 9 C8 2.8357 3.6034 -0.0038 C.2 1 <0> 0.0648 10 N1 1.4787 3.4304 0.0072 N.pl3 1 <0> -0.5953 11 H1 0.8254 4.1474 0.0173 H 1 <0> 0.4151 12 C9 4.9367 2.1666 -0.0303 C.3 1 <0> -0.0676 13 C10 5.4004 1.9711 -1.4508 C.2 1 <0> 0.5031 14 O2 4.6019 2.0239 -2.3621 O.2 1 <0> -0.5485 15 N2 6.7026 1.7376 -1.7084 N.am 1 <0> -0.7084 16 C11 7.1534 1.5476 -3.0893 C.3 1 <0> 0.0775 17 C12 8.6406 1.3046 -3.1033 C.2 1 <0> 0.4588 18 O3 9.2604 1.2916 -2.0661 O.co2 1 <0> -0.6361 19 H2 -0.9287 -0.5517 0.0083 H 1 <0> 0.1286 20 H3 -0.9591 1.9003 0.0169 H 1 <0> 0.1221 21 H4 3.3428 -0.5472 -0.0324 H 1 <0> 0.1271 22 H5 1.2020 -2.4452 -0.9060 H 1 <0> 0.3856 23 H6 3.3388 4.5591 -0.0030 H 1 <0> 0.1708 24 H7 5.4491 3.0249 0.4044 H 1 <0> 0.0997 25 H8 5.1645 1.2741 0.5524 H 1 <0> 0.0988 26 H9 7.3412 1.6955 -0.9796 H 1 <0> 0.4068 27 H10 6.6409 0.6893 -3.5240 H 1 <0> 0.0710 28 H11 6.9256 2.4402 -3.6720 H 1 <0> 0.0709 29 O4 9.2768 1.1027 -4.2679 O.co2 1 <0> -0.7584 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 22 1 14 8 9 2 15 8 12 1 16 9 10 1 17 9 23 1 18 10 11 1 19 12 13 1 20 12 24 1 21 12 25 1 22 13 14 2 23 13 15 am 24 15 16 1 25 15 26 1 26 16 17 1 27 16 27 1 28 16 28 1 29 17 18 2 30 17 29 1 @MOLECULE ZINC01578777 25 25 0 0 0 SMALL USER_CHARGES 2-oxo-2-(2,4,6-trimethylphenyl)acetaldehyde @ATOM 1 C1 2.1344 0.5589 0.2057 C.3 1 <0> -0.1207 2 C2 1.0121 1.5556 0.0708 C.ar 1 <0> -0.0556 3 C3 -0.3019 1.1196 0.0884 C.ar 1 <0> -0.1266 4 C4 -1.3339 2.0244 -0.0396 C.ar 1 <0> -0.0398 5 C5 -1.0509 3.3879 -0.1762 C.ar 1 <0> -0.1700 6 C6 0.2796 3.8205 -0.1931 C.ar 1 <0> -0.0385 7 C7 1.3005 2.9025 -0.0696 C.ar 1 <0> -0.1268 8 C8 0.5957 5.2859 -0.3463 C.3 1 <0> -0.1245 9 C9 -2.1489 4.3631 -0.3072 C.2 1 <0> 0.3502 10 O1 -2.5094 4.7269 -1.4076 O.2 1 <0> -0.3858 11 C10 -2.8155 4.9018 0.9105 C.2 1 <0> 0.3109 12 O2 -3.6486 5.7704 0.8087 O.2 1 <0> -0.3951 13 C11 -2.7632 1.5471 -0.0270 C.3 1 <0> -0.1289 14 H1 2.4283 0.2067 -0.7831 H 1 <0> 0.0756 15 H2 2.9869 1.0350 0.6901 H 1 <0> 0.0705 16 H3 1.7996 -0.2860 0.8076 H 1 <0> 0.0706 17 H4 -0.5188 0.0673 0.1983 H 1 <0> 0.1306 18 H5 2.3281 3.2347 -0.0828 H 1 <0> 0.1304 19 H6 0.6634 5.5342 -1.4055 H 1 <0> 0.0802 20 H7 -0.1939 5.8782 0.1160 H 1 <0> 0.0611 21 H8 1.5464 5.5053 0.1398 H 1 <0> 0.0790 22 H9 -2.5540 4.5158 1.8847 H 1 <0> 0.1281 23 H10 -3.1648 1.6293 0.9830 H 1 <0> 0.0801 24 H11 -3.3570 2.1599 -0.7051 H 1 <0> 0.0658 25 H12 -2.8016 0.5066 -0.3496 H 1 <0> 0.0790 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 18 1 16 8 19 1 17 8 20 1 18 8 21 1 19 9 10 2 20 9 11 1 21 11 12 2 22 11 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE ZINC01530417 43 42 0 0 0 SMALL USER_CHARGES tetradecanoic acid @ATOM 1 C1 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1536 2 C2 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1262 3 C3 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1211 4 C4 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1211 5 C5 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1204 6 C6 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1206 7 C7 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1200 8 C8 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 9 C9 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1193 10 C10 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 11 C11 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 12 C12 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 13 C13 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 14 C14 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4568 15 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 16 H1 9.8500 15.3774 -0.8994 H 1 <0> 0.0530 17 H2 9.8670 15.3678 0.8804 H 1 <0> 0.0530 18 H3 11.3987 15.3129 -0.0245 H 1 <0> 0.0523 19 H4 10.8063 13.0731 0.8591 H 1 <0> 0.0601 20 H5 10.7893 13.0826 -0.9207 H 1 <0> 0.0601 21 H6 8.3295 13.3948 -0.8956 H 1 <0> 0.0603 22 H7 8.3465 13.3853 0.8843 H 1 <0> 0.0603 23 H8 9.2858 11.0905 0.8630 H 1 <0> 0.0603 24 H9 9.2688 11.1001 -0.9169 H 1 <0> 0.0603 25 H10 6.8090 11.4123 -0.8917 H 1 <0> 0.0600 26 H11 6.8260 11.4027 0.8882 H 1 <0> 0.0600 27 H12 7.7653 9.1080 0.8669 H 1 <0> 0.0601 28 H13 7.7483 9.1175 -0.9130 H 1 <0> 0.0601 29 H14 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 30 H15 5.3056 9.4201 0.8920 H 1 <0> 0.0595 31 H16 6.2449 7.1254 0.8707 H 1 <0> 0.0599 32 H17 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 33 H18 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 34 H19 3.7851 7.4376 0.8959 H 1 <0> 0.0587 35 H20 4.7244 5.1428 0.8746 H 1 <0> 0.0595 36 H21 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 37 H22 2.2476 5.4646 -0.8801 H 1 <0> 0.0554 38 H23 2.2646 5.4550 0.8998 H 1 <0> 0.0553 39 H24 3.2039 3.1603 0.8785 H 1 <0> 0.0583 40 H25 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 41 H26 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 42 H27 0.7441 3.4725 0.9036 H 1 <0> 0.0612 43 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 27 1 19 6 28 1 20 7 8 1 21 7 29 1 22 7 30 1 23 8 9 1 24 8 31 1 25 8 32 1 26 9 10 1 27 9 33 1 28 9 34 1 29 10 11 1 30 10 35 1 31 10 36 1 32 11 12 1 33 11 37 1 34 11 38 1 35 12 13 1 36 12 39 1 37 12 40 1 38 13 14 1 39 13 41 1 40 13 42 1 41 14 15 2 42 14 43 1 @MOLECULE ZINC04097074 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1205 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1180 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1452 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> 0.1355 7 H1 0.4580 -4.4283 -2.4352 H 1 <0> 0.1077 8 C7 2.0707 -4.5378 -3.8285 C.2 1 <0> -0.1916 9 C8 3.1129 -5.3713 -3.8127 C.2 1 <0> -0.1194 10 C9 3.6903 -5.8441 -5.0706 C.2 1 <0> -0.1299 11 C10 4.7477 -6.6898 -5.0546 C.2 1 <0> -0.1068 12 C11 5.2933 -7.1154 -3.8228 C.2 1 <0> -0.1378 13 C12 6.3508 -7.9611 -3.8068 C.2 1 <0> -0.0980 14 C13 6.9155 -8.4017 -2.5316 C.2 1 <0> -0.1396 15 C14 7.9577 -9.2352 -2.5158 C.2 1 <0> -0.1586 16 C15 8.5397 -9.6892 -1.2020 C.3 1 <0> 0.1030 17 H2 9.5565 -9.3090 -1.1042 H 1 <0> 0.1101 18 C16 8.5601 -11.2183 -1.1544 C.3 1 <0> 0.0845 19 H3 7.5433 -11.5985 -1.2521 H 1 <0> 0.0994 20 C17 9.1510 -11.6792 0.1795 C.3 1 <0> -0.1490 21 C18 9.0571 -13.2030 0.2795 C.3 1 <0> -0.0884 22 C19 9.6480 -13.6639 1.6135 C.3 1 <0> -0.1835 23 C20 9.5556 -15.1649 1.7119 C.2 1 <0> 0.4873 24 O1 9.0628 -15.8065 0.7997 O.co2 1 <0> -0.6985 25 O2 9.9735 -15.7376 2.7038 O.co2 1 <0> -0.7098 26 O3 9.3606 -11.7175 -2.2278 O.3 1 <0> -0.5504 27 O4 7.7392 -9.1899 -0.1286 O.3 1 <0> -0.5509 28 O5 2.2655 -4.5223 -1.4388 O.3 1 <0> -0.5568 29 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0531 30 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0525 31 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 32 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0616 33 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0605 34 H9 0.1910 -0.1364 -2.1398 H 1 <0> 0.0594 35 H10 1.7408 -0.1202 -1.2645 H 1 <0> 0.0602 36 H11 1.2661 -2.3884 -0.3821 H 1 <0> 0.0694 37 H12 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0614 38 H13 0.9279 -2.1597 -3.4071 H 1 <0> 0.0717 39 H14 2.4777 -2.1435 -2.5317 H 1 <0> 0.0664 40 H15 1.6537 -4.2124 -4.7701 H 1 <0> 0.1166 41 H16 3.5300 -5.6966 -2.8711 H 1 <0> 0.1249 42 H17 3.2733 -5.5187 -6.0122 H 1 <0> 0.1151 43 H18 5.1741 -7.0389 -5.9834 H 1 <0> 0.1159 44 H19 4.8670 -6.7662 -2.8940 H 1 <0> 0.1182 45 H20 6.7771 -8.3102 -4.7357 H 1 <0> 0.1142 46 H21 6.4892 -8.0525 -1.6028 H 1 <0> 0.1219 47 H22 8.3841 -9.5843 -3.4447 H 1 <0> 0.1239 48 H23 10.1959 -11.3748 0.2386 H 1 <0> 0.0593 49 H24 8.5937 -11.2263 0.9996 H 1 <0> 0.0735 50 H25 8.0122 -13.5074 0.2204 H 1 <0> 0.0565 51 H26 9.6144 -13.6559 -0.5405 H 1 <0> 0.0644 52 H27 10.6929 -13.3596 1.6725 H 1 <0> 0.0535 53 H28 9.0907 -13.2110 2.4335 H 1 <0> 0.0539 54 H29 10.2800 -11.4190 -2.2046 H 1 <0> 0.3724 55 H30 6.8198 -9.4884 -0.1518 H 1 <0> 0.3771 56 H31 3.1852 -4.2243 -1.4604 H 1 <0> 0.3747 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 2 25 10 42 1 26 11 12 1 27 11 43 1 28 12 13 2 29 12 44 1 30 13 14 1 31 13 45 1 32 14 15 2 33 14 46 1 34 15 16 1 35 15 47 1 36 16 17 1 37 16 18 1 38 16 27 1 39 18 19 1 40 18 20 1 41 18 26 1 42 20 21 1 43 20 48 1 44 20 49 1 45 21 22 1 46 21 50 1 47 21 51 1 48 22 23 1 49 22 52 1 50 22 53 1 51 23 24 2 52 23 25 1 53 26 54 1 54 27 55 1 55 28 56 1 @MOLECULE ZINC01696214 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7481 0.8791 0.2701 C.3 1 <0> -0.1562 2 C2 0.5402 -0.6361 0.2263 C.3 1 <0> -0.1177 3 C3 -0.9582 -0.9449 0.2092 C.3 1 <0> -0.1130 4 C4 -1.1630 -2.4373 0.1660 C.2 1 <0> 0.4616 5 O1 -0.2085 -3.1779 0.1506 O.2 1 <0> -0.4836 6 O2 -2.4059 -2.9438 0.1448 O.3 1 <0> -0.3666 7 C5 -2.5258 -4.3672 0.1041 C.3 1 <0> 0.0295 8 C6 -4.0059 -4.7540 0.0849 C.3 1 <0> -0.0007 9 N1 -4.6123 -4.3079 -1.1765 N.4 1 <0> -0.2718 10 C7 -3.8413 -4.8428 -2.3067 C.3 1 <0> -0.0543 11 C8 -5.9961 -4.7947 -1.2538 C.3 1 <0> -0.0454 12 C9 -4.6059 -2.8399 -1.2306 C.3 1 <0> -0.0473 13 H1 1.8156 1.0991 0.2823 H 1 <0> 0.0669 14 H2 0.2935 1.3338 -0.6101 H 1 <0> 0.0587 15 H3 0.2835 1.2838 1.1692 H 1 <0> 0.0597 16 H4 1.0049 -1.0407 -0.6728 H 1 <0> 0.0735 17 H5 0.9949 -1.0908 1.1064 H 1 <0> 0.0747 18 H6 -1.4229 -0.5402 1.1083 H 1 <0> 0.1128 19 H7 -1.4129 -0.4902 -0.6710 H 1 <0> 0.1093 20 H8 -2.0392 -4.7473 -0.7942 H 1 <0> 0.0946 21 H9 -2.0492 -4.7973 0.9850 H 1 <0> 0.1141 22 H10 -4.0997 -5.8367 0.1701 H 1 <0> 0.1488 23 H11 -4.5167 -4.2781 0.9219 H 1 <0> 0.1413 24 H12 -3.8460 -5.9321 -2.2666 H 1 <0> 0.1244 25 H13 -4.2912 -4.5118 -3.2427 H 1 <0> 0.1264 26 H14 -2.8144 -4.4816 -2.2494 H 1 <0> 0.1197 27 H15 -6.5683 -4.3977 -0.4152 H 1 <0> 0.1231 28 H16 -6.4461 -4.4636 -2.1897 H 1 <0> 0.1241 29 H17 -6.0009 -5.8839 -1.2136 H 1 <0> 0.1220 30 H18 -3.5846 -2.4859 -1.3715 H 1 <0> 0.1297 31 H19 -5.2248 -2.5042 -2.0627 H 1 <0> 0.1185 32 H20 -5.0035 -2.4402 -0.2977 H 1 <0> 0.1230 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 10 1 21 9 11 1 22 9 12 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 @MOLECULE ZINC19735373 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0226 1.8187 0.0120 C.3 1 <0> -0.7836 2 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.3241 3 O1 0.7493 -0.5159 1.2537 O.2 1 <0> -1.0762 4 C2 -1.7082 -0.6351 0.0149 C.3 1 <0> -0.7547 5 C3 -1.6881 -2.1604 0.1323 C.3 1 <0> -0.0997 6 C4 -3.1235 -2.6900 0.1431 C.3 1 <0> -0.0491 7 H1 -3.6507 -2.3289 -0.7399 H 1 <0> 0.1240 8 C5 -3.1031 -4.1968 0.1348 C.2 1 <0> 0.4945 9 O2 -3.4464 -4.8166 1.1270 O.co2 1 <0> -0.6834 10 O3 -2.7432 -4.7961 -0.8641 O.co2 1 <0> -0.6365 11 N1 -3.8111 -2.2163 1.3517 N.4 1 <0> -0.6108 12 O4 0.7253 -0.5023 -1.2691 O.3 1 <0> -1.0742 13 H2 0.9999 2.1960 0.0043 H 1 <0> 0.0855 14 H3 -0.5498 2.1798 -0.8710 H 1 <0> 0.0626 15 H4 -0.5328 2.1703 0.9088 H 1 <0> 0.0603 16 H5 -2.2450 -0.2123 0.8642 H 1 <0> 0.0582 17 H6 -2.2082 -0.3484 -0.9102 H 1 <0> 0.0821 18 H7 -1.1513 -2.5831 -0.7170 H 1 <0> 0.1189 19 H8 -1.1881 -2.4471 1.0574 H 1 <0> 0.0929 20 H9 -4.7577 -2.5655 1.3589 H 1 <0> 0.4233 21 H10 -3.3231 -2.5505 2.1692 H 1 <0> 0.4315 22 H11 -3.8248 -1.2074 1.3573 H 1 <0> 0.4104 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 2 12 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 2 18 8 10 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC06761412 28 28 0 0 0 SMALL USER_CHARGES N-[4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1723 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5201 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5303 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7199 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0730 6 H1 2.3238 0.2688 -0.5998 H 1 <0> 0.1463 7 C4 3.5058 2.0765 -0.6306 C.3 1 <0> 0.1101 8 H2 3.2966 2.2264 -1.6897 H 1 <0> 0.1000 9 C5 4.8668 1.3931 -0.4663 C.3 1 <0> 0.0865 10 H3 5.6443 2.0221 -0.8999 H 1 <0> 0.1015 11 C6 5.1522 1.1818 1.0231 C.3 1 <0> 0.0734 12 H4 5.1995 2.1480 1.5255 H 1 <0> 0.1056 13 O2 4.0847 0.3825 1.6058 O.3 1 <0> -0.3520 14 C7 2.8325 0.8416 1.4007 C.2 1 <0> 0.4825 15 O3 2.0615 0.9764 2.3212 O.2 1 <0> -0.4347 16 C8 6.4873 0.4533 1.1895 C.3 1 <0> 0.0764 17 O4 6.8090 0.3598 2.5787 O.3 1 <0> -0.5593 18 O5 4.8491 0.1289 -1.1323 O.3 1 <0> -0.5472 19 O6 3.5211 3.3396 0.0375 O.3 1 <0> -0.5511 20 H5 -2.1484 1.2248 0.0189 H 1 <0> 0.0973 21 H6 -1.3916 2.5653 0.9126 H 1 <0> 0.0928 22 H7 -1.4000 2.5749 -0.8673 H 1 <0> 0.0915 23 H8 1.1304 2.8682 0.0067 H 1 <0> 0.4008 24 H9 6.4099 -0.5482 0.7663 H 1 <0> 0.0633 25 H10 7.2704 1.0070 0.6717 H 1 <0> 0.0752 26 H11 7.6449 -0.0917 2.7594 H 1 <0> 0.3875 27 H12 5.6807 -0.3605 -1.0694 H 1 <0> 0.3930 28 H13 2.6865 3.8246 -0.0192 H 1 <0> 0.3899 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 19 1 15 9 10 1 16 9 11 1 17 9 18 1 18 11 12 1 19 11 13 1 20 11 16 1 21 13 14 1 22 14 15 2 23 16 17 1 24 16 24 1 25 16 25 1 26 17 26 1 27 18 27 1 28 19 28 1 @MOLECULE ZINC12496286 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7324 0.5758 -0.8318 C.3 1 <0> -0.1535 2 C2 0.5351 -0.9414 -0.8202 C.3 1 <0> -0.1253 3 C3 -0.9485 -1.2612 -0.6269 C.3 1 <0> -0.1218 4 C4 -1.1459 -2.7784 -0.6154 C.3 1 <0> -0.1112 5 C5 -2.6295 -3.0983 -0.4220 C.3 1 <0> -0.1676 6 C6 -2.8239 -4.5927 -0.4107 C.2 1 <0> 0.3847 7 O1 -1.8693 -5.3296 -0.5441 O.2 1 <0> -0.4655 8 C7 -4.1632 -5.1546 -0.2388 C.2 1 <0> -0.2365 9 C8 -4.3353 -6.4780 -0.2287 C.2 1 <0> -0.0490 10 C9 -5.7153 -7.0571 -0.0516 C.3 1 <0> -0.0635 11 H1 -6.4533 -6.2603 0.0411 H 1 <0> 0.1000 12 C10 -6.0689 -7.9881 -1.2379 C.3 1 <0> 0.1094 13 H2 -5.1973 -8.5629 -1.5509 H 1 <0> 0.0686 14 C11 -7.1507 -8.9169 -0.6328 C.3 1 <0> -0.1910 15 C12 -6.6708 -9.1653 0.8121 C.3 1 <0> 0.1085 16 H3 -6.1114 -10.0993 0.8644 H 1 <0> 0.0609 17 C13 -5.7591 -7.9800 1.1837 C.3 1 <0> -0.0693 18 H4 -4.7569 -8.3393 1.4171 H 1 <0> 0.0856 19 C14 -6.3380 -7.2249 2.3819 C.3 1 <0> -0.0778 20 C15 -6.2617 -8.0960 3.6092 C.2 1 <0> -0.1586 21 C16 -5.7049 -7.6389 4.7033 C.2 1 <0> -0.1524 22 C17 -5.2947 -6.1915 4.7920 C.3 1 <0> -0.1031 23 C18 -5.9198 -5.5596 6.0374 C.3 1 <0> -0.0857 24 C19 -5.5033 -4.0902 6.1274 C.3 1 <0> -0.1830 25 C20 -6.1190 -3.4678 7.3540 C.2 1 <0> 0.4877 26 O2 -6.8254 -4.1375 8.0882 O.co2 1 <0> -0.6995 27 O3 -5.9107 -2.2946 7.6123 O.co2 1 <0> -0.7099 28 O4 -7.7910 -9.2159 1.6980 O.3 1 <0> -0.5471 29 O5 -6.5966 -7.2358 -2.3323 O.3 1 <0> -0.5580 30 H5 1.7894 0.8037 -0.9695 H 1 <0> 0.0520 31 H6 0.1574 1.0108 -1.6493 H 1 <0> 0.0525 32 H7 0.3910 0.9938 0.1152 H 1 <0> 0.0549 33 H8 0.8765 -1.3594 -1.7672 H 1 <0> 0.0595 34 H9 1.1101 -1.3763 -0.0027 H 1 <0> 0.0617 35 H10 -1.2900 -0.8432 0.3201 H 1 <0> 0.0648 36 H11 -1.5235 -0.8263 -1.4444 H 1 <0> 0.0614 37 H12 -0.8045 -3.1964 -1.5624 H 1 <0> 0.0649 38 H13 -0.5709 -3.2134 0.2021 H 1 <0> 0.0676 39 H14 -2.9709 -2.6803 0.5249 H 1 <0> 0.1015 40 H15 -3.2045 -2.6633 -1.2395 H 1 <0> 0.0973 41 H16 -5.0129 -4.4987 -0.1200 H 1 <0> 0.1320 42 H17 -3.4856 -7.1340 -0.3475 H 1 <0> 0.1244 43 H18 -8.1218 -8.4218 -0.6325 H 1 <0> 0.0889 44 H19 -7.2001 -9.8553 -1.1851 H 1 <0> 0.0709 45 H20 -5.7650 -6.3126 2.5477 H 1 <0> 0.0746 46 H21 -7.3785 -6.9692 2.1819 H 1 <0> 0.0763 47 H22 -6.6661 -9.0972 3.5868 H 1 <0> 0.1131 48 H23 -5.5398 -8.2993 5.5418 H 1 <0> 0.1034 49 H24 -4.2087 -6.1250 4.8569 H 1 <0> 0.0601 50 H25 -5.6387 -5.6613 3.9039 H 1 <0> 0.0680 51 H26 -7.0058 -5.6262 5.9724 H 1 <0> 0.0583 52 H27 -5.5757 -6.0898 6.9254 H 1 <0> 0.0573 53 H28 -4.4173 -4.0236 6.1923 H 1 <0> 0.0540 54 H29 -5.8473 -3.5600 5.2393 H 1 <0> 0.0539 55 H30 -8.4148 -9.9286 1.5031 H 1 <0> 0.3717 56 H31 -6.8339 -7.7728 -3.1006 H 1 <0> 0.3787 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 41 1 21 9 10 1 22 9 42 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 29 1 29 14 15 1 30 14 43 1 31 14 44 1 32 15 16 1 33 15 17 1 34 15 28 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 2 41 20 47 1 42 21 22 1 43 21 48 1 44 22 23 1 45 22 49 1 46 22 50 1 47 23 24 1 48 23 51 1 49 23 52 1 50 24 25 1 51 24 53 1 52 24 54 1 53 25 26 2 54 25 27 1 55 28 55 1 56 29 56 1 @MOLECULE ZINC12496397 58 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6139 1.4478 -1.4022 C.3 1 <0> -0.1533 2 C2 -0.5745 -0.0807 -1.3476 C.3 1 <0> -0.1264 3 C3 -1.9763 -0.6167 -1.0499 C.3 1 <0> -0.1203 4 C4 -1.9369 -2.1452 -0.9953 C.3 1 <0> -0.1130 5 C5 -3.3387 -2.6812 -0.6976 C.3 1 <0> -0.1732 6 C6 -3.2998 -4.1867 -0.6438 C.2 1 <0> 0.3526 7 O1 -2.2585 -4.7707 -0.8248 O.2 1 <0> -0.4531 8 C7 -4.5606 -4.9635 -0.3641 C.3 1 <0> -0.1697 9 C8 -4.2476 -6.4611 -0.3645 C.3 1 <0> -0.1036 10 C9 -5.5276 -7.2497 -0.0805 C.3 1 <0> -0.0828 11 H1 -5.9858 -6.8971 0.8436 H 1 <0> 0.0927 12 C10 -6.5164 -7.0926 -1.2541 C.3 1 <0> 0.1054 13 H2 -5.9830 -6.8451 -2.1718 H 1 <0> 0.0622 14 C11 -7.1865 -8.4838 -1.3750 C.3 1 <0> -0.1912 15 C12 -6.0148 -9.4541 -1.0841 C.3 1 <0> 0.1052 16 H3 -5.4003 -9.5879 -1.9744 H 1 <0> 0.0599 17 C13 -5.2084 -8.7510 0.0289 C.3 1 <0> -0.0731 18 H4 -4.1417 -8.9178 -0.1204 H 1 <0> 0.0822 19 C14 -5.6353 -9.2791 1.3999 C.3 1 <0> -0.0783 20 C15 -5.2070 -10.7171 1.5400 C.2 1 <0> -0.1604 21 C16 -4.5109 -11.0946 2.5836 C.2 1 <0> -0.1586 22 C17 -4.2777 -10.1341 3.7213 C.3 1 <0> -0.1031 23 C18 -4.7339 -10.7766 5.0328 C.3 1 <0> -0.0855 24 C19 -4.4971 -9.8015 6.1877 C.3 1 <0> -0.1835 25 C20 -4.9465 -10.4342 7.4795 C.2 1 <0> 0.4879 26 O2 -5.4130 -11.5607 7.4766 O.co2 1 <0> -0.6996 27 O3 -4.8437 -9.8197 8.5275 O.co2 1 <0> -0.7104 28 O4 -6.5104 -10.7136 -0.6260 O.3 1 <0> -0.5427 29 O5 -7.4900 -6.0897 -0.9569 O.3 1 <0> -0.5593 30 H5 0.3847 1.8297 -1.6143 H 1 <0> 0.0529 31 H6 -1.2989 1.7657 -2.1882 H 1 <0> 0.0526 32 H7 -0.9556 1.8370 -0.4432 H 1 <0> 0.0537 33 H8 -0.2328 -0.4699 -2.3067 H 1 <0> 0.0607 34 H9 0.1105 -0.3986 -0.5616 H 1 <0> 0.0620 35 H10 -2.3180 -0.2275 -0.0908 H 1 <0> 0.0627 36 H11 -2.6613 -0.2988 -1.8359 H 1 <0> 0.0611 37 H12 -1.5951 -2.5344 -1.9544 H 1 <0> 0.0659 38 H13 -1.2519 -2.4631 -0.2093 H 1 <0> 0.0677 39 H14 -3.6804 -2.2920 0.2615 H 1 <0> 0.0980 40 H15 -4.0237 -2.3633 -1.4836 H 1 <0> 0.0958 41 H16 -4.9564 -4.6753 0.6098 H 1 <0> 0.1000 42 H17 -5.2997 -4.7465 -1.1353 H 1 <0> 0.1000 43 H18 -3.8518 -6.7493 -1.3383 H 1 <0> 0.0668 44 H19 -3.5085 -6.6780 0.4068 H 1 <0> 0.0748 45 H20 -7.9761 -8.5981 -0.6323 H 1 <0> 0.0880 46 H21 -7.5758 -8.6389 -2.3812 H 1 <0> 0.0667 47 H22 -5.1653 -8.6822 2.1816 H 1 <0> 0.0735 48 H23 -6.7191 -9.2120 1.4938 H 1 <0> 0.0673 49 H24 -5.4738 -11.4365 0.7800 H 1 <0> 0.1288 50 H25 -4.1042 -12.0941 2.6287 H 1 <0> 0.1021 51 H26 -3.2159 -9.8957 3.7836 H 1 <0> 0.0592 52 H27 -4.8457 -9.2202 3.5475 H 1 <0> 0.0674 53 H28 -5.7957 -11.0150 4.9704 H 1 <0> 0.0578 54 H29 -4.1659 -11.6905 5.2066 H 1 <0> 0.0571 55 H30 -3.4354 -9.5630 6.2501 H 1 <0> 0.0541 56 H31 -5.0652 -8.8875 6.0139 H 1 <0> 0.0538 57 H32 -7.0716 -11.1719 -1.2663 H 1 <0> 0.3669 58 H33 -8.1376 -5.9493 -1.6612 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 41 1 21 8 42 1 22 9 10 1 23 9 43 1 24 9 44 1 25 10 11 1 26 10 17 1 27 10 12 1 28 12 13 1 29 12 14 1 30 12 29 1 31 14 15 1 32 14 45 1 33 14 46 1 34 15 16 1 35 15 17 1 36 15 28 1 37 17 18 1 38 17 19 1 39 19 20 1 40 19 47 1 41 19 48 1 42 20 21 2 43 20 49 1 44 21 22 1 45 21 50 1 46 22 23 1 47 22 51 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 57 28 57 1 58 29 58 1 @MOLECULE ZINC01530489 9 8 0 0 0 SMALL USER_CHARGES (E)-1,3-dichloroprop-1-ene @ATOM 1 C1 -0.0224 1.7987 0.0119 C.3 1 <0> -0.0014 2 C2 -0.7277 2.2847 1.2518 C.2 1 <0> -0.1636 3 C3 -0.1261 3.1214 2.0632 C.2 1 <0> -0.0851 4 Cl1 -0.9387 3.6812 3.4915 Cl 1 <0> -0.0793 5 Cl2 0.0021 -0.0041 0.0020 Cl 1 <0> -0.1669 6 H1 1.0002 2.1760 0.0042 H 1 <0> 0.1009 7 H2 -0.5496 2.1598 -0.8711 H 1 <0> 0.1110 8 H3 -1.7286 1.9441 1.4722 H 1 <0> 0.1342 9 H4 0.8748 3.4620 1.8428 H 1 <0> 0.1502 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 8 1 7 3 4 1 8 3 9 1 @MOLECULE ZINC12496015 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4147 1.5243 -1.3066 C.3 1 <0> -0.1537 2 C2 -0.3878 -0.0055 -1.3006 C.3 1 <0> -0.1256 3 C3 -1.7933 -0.5392 -1.0167 C.3 1 <0> -0.1212 4 C4 -1.7663 -2.0689 -1.0107 C.3 1 <0> -0.1168 5 C5 -3.1718 -2.6027 -0.7267 C.3 1 <0> -0.1464 6 C6 -3.1449 -4.1324 -0.7207 C.3 1 <0> 0.1356 7 H1 -2.3960 -4.4798 -0.0089 H 1 <0> 0.1105 8 C7 -4.4997 -4.6571 -0.3207 C.2 1 <0> -0.1801 9 C8 -5.1299 -5.5033 -1.0972 C.2 1 <0> -0.1337 10 C9 -6.4848 -6.0280 -0.6972 C.3 1 <0> -0.1169 11 H2 -6.7954 -5.5946 0.2535 H 1 <0> 0.1141 12 C10 -6.4628 -7.5641 -0.6077 C.3 1 <0> -0.0654 13 H3 -5.4687 -7.9415 -0.8472 H 1 <0> 0.1041 14 C11 -7.4628 -8.0431 -1.6300 C.2 1 <0> -0.0504 15 C12 -8.0183 -7.0144 -2.2541 C.2 1 <0> -0.2571 16 C13 -7.5069 -5.7320 -1.7738 C.2 1 <0> 0.3971 17 O1 -7.8386 -4.6325 -2.1651 O.2 1 <0> -0.4466 18 C14 -6.8770 -8.0184 0.7934 C.3 1 <0> -0.0874 19 C15 -6.7319 -9.5146 0.8997 C.2 1 <0> -0.1852 20 C16 -6.0445 -10.0377 1.8845 C.2 1 <0> -0.1282 21 C17 -5.5426 -9.1606 3.0024 C.3 1 <0> -0.1071 22 C18 -6.0041 -9.7312 4.3449 C.3 1 <0> -0.0866 23 C19 -5.4947 -8.8407 5.4799 C.3 1 <0> -0.1837 24 C20 -5.9492 -9.4028 6.8022 C.2 1 <0> 0.4875 25 O2 -6.6186 -10.4213 6.8338 O.co2 1 <0> -0.6995 26 O3 -5.6476 -8.8390 7.8403 O.co2 1 <0> -0.7088 27 O4 -2.8167 -4.6082 -2.0276 O.3 1 <0> -0.5579 28 H4 0.5866 1.9045 -1.5089 H 1 <0> 0.0525 29 H5 -1.0989 1.8726 -2.0805 H 1 <0> 0.0526 30 H6 -0.7511 1.8856 -0.3348 H 1 <0> 0.0534 31 H7 -0.0514 -0.3667 -2.2724 H 1 <0> 0.0602 32 H8 0.2963 -0.3538 -0.5268 H 1 <0> 0.0609 33 H9 -2.1297 -0.1779 -0.0449 H 1 <0> 0.0608 34 H10 -2.4774 -0.1909 -1.7905 H 1 <0> 0.0597 35 H11 -1.4299 -2.4302 -1.9825 H 1 <0> 0.0676 36 H12 -1.0822 -2.4172 -0.2369 H 1 <0> 0.0621 37 H13 -3.5082 -2.2414 0.2451 H 1 <0> 0.0741 38 H14 -3.8559 -2.2544 -1.5005 H 1 <0> 0.0665 39 H15 -4.9512 -4.3356 0.6063 H 1 <0> 0.1198 40 H16 -4.6785 -5.8248 -2.0242 H 1 <0> 0.1219 41 H17 -7.6935 -9.0797 -1.8265 H 1 <0> 0.1469 42 H18 -8.7647 -7.1119 -3.0285 H 1 <0> 0.1397 43 H19 -6.2385 -7.5379 1.5347 H 1 <0> 0.0885 44 H20 -7.9155 -7.7404 0.9733 H 1 <0> 0.0713 45 H21 -7.1947 -10.1557 0.1639 H 1 <0> 0.1065 46 H22 -5.8374 -11.0976 1.8952 H 1 <0> 0.1085 47 H23 -4.4535 -9.1271 2.9770 H 1 <0> 0.0654 48 H24 -5.9401 -8.1530 2.8800 H 1 <0> 0.0694 49 H25 -7.0933 -9.7647 4.3703 H 1 <0> 0.0589 50 H26 -5.6067 -10.7388 4.4673 H 1 <0> 0.0591 51 H27 -4.4055 -8.8072 5.4545 H 1 <0> 0.0551 52 H28 -5.8921 -7.8331 5.3575 H 1 <0> 0.0543 53 H29 -3.4418 -4.3365 -2.7136 H 1 <0> 0.3735 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 1 18 6 8 1 19 6 27 1 20 8 9 2 21 8 39 1 22 9 10 1 23 9 40 1 24 10 11 1 25 10 16 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 18 1 30 14 15 2 31 14 41 1 32 15 16 1 33 15 42 1 34 16 17 2 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 2 39 19 45 1 40 20 21 1 41 20 46 1 42 21 22 1 43 21 47 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 2 52 24 26 1 53 27 53 1 @MOLECULE ZINC03883584 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3786 0.0096 C.ar 1 <0> -0.1091 2 C2 1.1689 2.0903 0.0021 C.ar 1 <0> -0.1090 3 C3 2.3813 1.4248 -0.0131 C.ar 1 <0> -0.1065 4 C4 2.4081 0.0412 -0.0206 C.ar 1 <0> 0.0752 5 C5 1.2130 -0.6763 -0.0134 C.ar 1 <0> 0.0911 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1229 7 N1 1.2544 -2.0777 -0.0237 N.am 1 <0> -0.6609 8 C7 2.4153 -2.7005 0.2751 C.2 1 <0> 0.4901 9 O1 2.4830 -3.9111 0.2418 O.2 1 <0> -0.5081 10 C8 3.6265 -1.8847 0.6495 C.3 1 <0> 0.0504 11 O2 3.5909 -0.6296 -0.0347 O.3 1 <0> -0.3018 12 H1 -0.9600 1.9042 0.0260 H 1 <0> 0.1340 13 H2 1.1480 3.1701 0.0078 H 1 <0> 0.1361 14 H3 3.3053 1.9839 -0.0187 H 1 <0> 0.1409 15 H4 -0.9249 -0.5582 0.0084 H 1 <0> 0.1340 16 H5 0.4615 -2.5922 -0.2417 H 1 <0> 0.4170 17 H6 3.6286 -1.7114 1.7257 H 1 <0> 0.1017 18 H7 4.5297 -2.4260 0.3680 H 1 <0> 0.1479 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 am 14 7 16 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 17 1 19 10 18 1 @MOLECULE ZINC00213912 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0261 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3100 3 C2 0.6058 -0.6071 -1.0557 C.ar 1 <0> 0.1466 4 C3 1.1731 0.1608 -2.0626 C.ar 1 <0> -0.2119 5 C4 1.7865 -0.4545 -3.1363 C.ar 1 <0> -0.0689 6 C5 1.8356 -1.8347 -3.2084 C.ar 1 <0> -0.1596 7 C6 1.2707 -2.6020 -2.2067 C.ar 1 <0> -0.0593 8 C7 0.6609 -1.9913 -1.1277 C.ar 1 <0> -0.1486 9 C8 0.0508 -2.8283 -0.0330 C.3 1 <0> 0.1799 10 N1 -1.3981 -2.9124 -0.2326 N.pl3 1 <0> -0.6827 11 C9 -2.1780 -3.6338 0.6542 C.ar 1 <0> 0.5089 12 C10 -3.5686 -3.7302 0.4750 C.ar 1 <0> -0.1108 13 C11 -4.3074 -4.4769 1.4079 C.ar 1 <0> 0.3008 14 N2 -5.6152 -4.4048 0.9996 N.pl3 1 <0> -0.5801 15 H1 -6.3764 -4.8184 1.4360 H 1 <0> 0.4311 16 C12 -5.6488 -3.6446 -0.1314 C.2 1 <0> 0.2493 17 N3 -4.4471 -3.2498 -0.4375 N.2 1 <0> -0.4629 18 N4 -3.6703 -5.0609 2.4178 N.ar 1 <0> -0.5658 19 C13 -2.3656 -4.9437 2.5455 C.ar 1 <0> 0.3670 20 N5 -1.6287 -4.2562 1.6919 N.ar 1 <0> -0.5902 21 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0571 22 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0567 23 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1012 24 H5 1.1347 1.2387 -2.0069 H 1 <0> 0.1303 25 H6 2.2279 0.1427 -3.9204 H 1 <0> 0.1271 26 H7 2.3157 -2.3139 -4.0487 H 1 <0> 0.1273 27 H8 1.3100 -3.6796 -2.2654 H 1 <0> 0.1321 28 H9 0.4800 -3.8299 -0.0595 H 1 <0> 0.0789 29 H10 0.2584 -2.3694 0.9337 H 1 <0> 0.0825 30 H11 -1.8108 -2.4624 -0.9863 H 1 <0> 0.4175 31 H12 -6.5411 -3.4052 -0.6909 H 1 <0> 0.2257 32 H13 -1.8790 -5.4305 3.3778 H 1 <0> 0.2045 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 27 1 16 8 9 1 17 9 10 1 18 9 28 1 19 9 29 1 20 10 11 1 21 10 30 1 22 11 20 ar 23 11 12 ar 24 12 17 1 25 12 13 ar 26 13 14 1 27 13 18 ar 28 14 15 1 29 14 16 1 30 16 17 2 31 16 31 1 32 18 19 ar 33 19 20 ar 34 19 32 1 @MOLECULE ZINC12495318 57 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1502 1.6675 0.1260 C.3 1 <0> -0.1874 2 C2 1.1543 0.1377 0.1491 C.3 1 <0> 0.0989 3 H1 1.8317 -0.2120 0.9282 H 1 <0> 0.0535 4 C3 1.6215 -0.3916 -1.2082 C.3 1 <0> -0.1138 5 C4 1.7452 -1.9154 -1.1463 C.3 1 <0> -0.1140 6 C5 2.2124 -2.4447 -2.5036 C.3 1 <0> -0.1441 7 C6 2.3362 -3.9684 -2.4417 C.3 1 <0> 0.1343 8 H2 1.3901 -4.3966 -2.1105 H 1 <0> 0.1106 9 C7 2.6769 -4.5008 -3.8097 C.2 1 <0> -0.1798 10 C8 3.7340 -5.2569 -3.9738 C.2 1 <0> -0.1425 11 C9 4.0747 -5.7892 -5.3418 C.3 1 <0> -0.0473 12 H3 3.3500 -5.4418 -6.0782 H 1 <0> 0.0978 13 C10 5.5094 -5.3671 -5.7486 C.3 1 <0> 0.1133 14 H4 6.1788 -5.3903 -4.8887 H 1 <0> 0.0737 15 C11 5.8962 -6.4584 -6.7774 C.3 1 <0> -0.2189 16 C12 5.2869 -7.7340 -6.2232 C.2 1 <0> 0.3763 17 O1 5.6517 -8.8614 -6.4562 O.2 1 <0> -0.4321 18 C13 4.1333 -7.3308 -5.3245 C.3 1 <0> -0.1326 19 H5 4.3111 -7.6854 -4.3092 H 1 <0> 0.1096 20 C14 2.8220 -7.9100 -5.8590 C.3 1 <0> -0.0813 21 C15 2.8433 -9.4107 -5.7230 C.2 1 <0> -0.1877 22 C16 1.8558 -10.0281 -5.1231 C.2 1 <0> -0.1311 23 C17 0.6227 -9.2619 -4.7189 C.3 1 <0> -0.1055 24 C18 -0.6166 -9.9492 -5.2956 C.3 1 <0> -0.0864 25 C19 -1.8686 -9.1713 -4.8852 C.3 1 <0> -0.1830 26 C20 -3.0893 -9.8482 -5.4532 C.2 1 <0> 0.4876 27 O2 -2.9691 -10.8591 -6.1241 O.co2 1 <0> -0.6996 28 O3 -4.1971 -9.3850 -5.2419 O.co2 1 <0> -0.7093 29 O4 5.5061 -4.0720 -6.3526 O.3 1 <0> -0.5536 30 O5 3.3689 -4.3254 -1.5209 O.3 1 <0> -0.5567 31 O6 -0.1662 -0.3382 0.4171 O.3 1 <0> -0.5649 32 H6 2.1574 2.0306 -0.0785 H 1 <0> 0.0644 33 H7 0.4728 2.0173 -0.6531 H 1 <0> 0.0634 34 H8 0.8173 2.0447 1.0930 H 1 <0> 0.0565 35 H9 0.8966 -0.1168 -1.9745 H 1 <0> 0.0694 36 H10 2.5911 0.0420 -1.4531 H 1 <0> 0.0724 37 H11 2.4701 -2.1902 -0.3800 H 1 <0> 0.0651 38 H12 0.7756 -2.3489 -0.9014 H 1 <0> 0.0712 39 H13 1.4876 -2.1699 -3.2699 H 1 <0> 0.0737 40 H14 3.1820 -2.0111 -2.7485 H 1 <0> 0.0643 41 H15 2.0495 -4.2589 -4.6549 H 1 <0> 0.1181 42 H16 4.3613 -5.4987 -3.1286 H 1 <0> 0.1186 43 H17 5.4724 -6.2276 -7.7548 H 1 <0> 0.1142 44 H18 6.9801 -6.5519 -6.8439 H 1 <0> 0.0937 45 H19 1.9865 -7.5053 -5.2879 H 1 <0> 0.0929 46 H20 2.7078 -7.6420 -6.9094 H 1 <0> 0.0696 47 H21 3.6726 -9.9772 -6.1201 H 1 <0> 0.1145 48 H22 1.9255 -11.0862 -4.9182 H 1 <0> 0.1079 49 H23 0.5511 -9.2362 -3.6315 H 1 <0> 0.0648 50 H24 0.6854 -8.2438 -5.1030 H 1 <0> 0.0686 51 H25 -0.5450 -9.9748 -6.3829 H 1 <0> 0.0585 52 H26 -0.6793 -10.9673 -4.9114 H 1 <0> 0.0588 53 H27 -1.9402 -9.1456 -3.7978 H 1 <0> 0.0550 54 H28 -1.8059 -8.1531 -5.2693 H 1 <0> 0.0542 55 H29 6.3809 -3.7627 -6.6248 H 1 <0> 0.3796 56 H30 4.2407 -3.9776 -1.7534 H 1 <0> 0.3707 57 H31 -0.5271 -0.0410 1.2636 H 1 <0> 0.3760 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 35 1 10 4 36 1 11 5 6 1 12 5 37 1 13 5 38 1 14 6 7 1 15 6 39 1 16 6 40 1 17 7 8 1 18 7 9 1 19 7 30 1 20 9 10 2 21 9 41 1 22 10 11 1 23 10 42 1 24 11 12 1 25 11 18 1 26 11 13 1 27 13 14 1 28 13 15 1 29 13 29 1 30 15 16 1 31 15 43 1 32 15 44 1 33 16 17 2 34 16 18 1 35 18 19 1 36 18 20 1 37 20 21 1 38 20 45 1 39 20 46 1 40 21 22 2 41 21 47 1 42 22 23 1 43 22 48 1 44 23 24 1 45 23 49 1 46 23 50 1 47 24 25 1 48 24 51 1 49 24 52 1 50 25 26 1 51 25 53 1 52 25 54 1 53 26 27 2 54 26 28 1 55 29 55 1 56 30 56 1 57 31 57 1 @MOLECULE ZINC03844278 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4456 -0.2286 0.0276 C.3 1 <0> -0.1625 2 C2 0.0712 -0.0414 0.0996 C.3 1 <0> -0.0813 3 H1 0.4601 -0.5601 0.9758 H 1 <0> 0.0709 4 C3 0.3966 1.4500 0.2036 C.3 1 <0> -0.1142 5 C4 -0.1652 2.0044 1.5143 C.3 1 <0> -0.1228 6 C5 0.1602 3.4957 1.6184 C.3 1 <0> -0.1151 7 C6 -0.4016 4.0501 2.9291 C.3 1 <0> -0.0981 8 C7 0.3182 3.3955 4.1098 C.3 1 <0> -0.1494 9 C8 -0.1862 5.5641 2.9763 C.3 1 <0> -0.1491 10 C9 0.7133 -0.6144 -1.1558 C.3 1 <0> -0.0787 11 H2 1.7683 -0.3476 -1.2082 H 1 <0> 0.0674 12 C10 -0.0276 -0.1040 -2.4211 C.3 1 <0> -0.1241 13 C11 -0.8032 -1.3231 -2.9984 C.3 1 <0> -0.1164 14 C12 -0.8663 -2.2703 -1.7869 C.3 1 <0> -0.1035 15 H3 -1.5751 -1.8334 -1.0571 H 1 <0> 0.0974 16 C13 0.5705 -2.1472 -1.2373 C.3 1 <0> -0.0434 17 C14 0.7190 -2.9167 0.0422 C.3 1 <0> -0.1027 18 C15 0.1463 -4.3373 -0.0708 C.3 1 <0> -0.1093 19 C16 -0.2961 -4.6979 -1.4744 C.3 1 <0> -0.0697 20 H4 0.5787 -4.7737 -2.1291 H 1 <0> 0.0793 21 C17 -1.2813 -3.6839 -2.0505 C.3 1 <0> -0.0681 22 H5 -2.2574 -3.8357 -1.5523 H 1 <0> 0.0634 23 C18 -1.4787 -3.9828 -3.5382 C.3 1 <0> -0.1098 24 C19 -2.0548 -5.3970 -3.6771 C.3 1 <0> -0.1149 25 C20 -2.2473 -6.0255 -2.2998 C.3 1 <0> -0.0660 26 H6 -2.9625 -5.4157 -1.7297 H 1 <0> 0.0750 27 C21 -0.9340 -6.0965 -1.5257 C.3 1 <0> -0.0533 28 C22 -1.1921 -6.6044 -0.1089 C.3 1 <0> -0.1032 29 C23 -1.7962 -8.0102 -0.1409 C.3 1 <0> -0.1728 30 C24 -2.9894 -8.0293 -1.0667 C.2 1 <0> 0.3617 31 O1 -4.0380 -8.5173 -0.7124 O.2 1 <0> -0.4610 32 C25 -2.8506 -7.4258 -2.4466 C.3 1 <0> -0.1681 33 C26 0.0534 -7.0325 -2.2313 C.3 1 <0> -0.1459 34 C27 1.6248 -2.5978 -2.2595 C.3 1 <0> -0.1496 35 H7 -1.7851 -0.0548 -0.9935 H 1 <0> 0.0673 36 H8 -1.7009 -1.2450 0.3273 H 1 <0> 0.0602 37 H9 -1.9315 0.4806 0.6977 H 1 <0> 0.0543 38 H10 1.4776 1.5882 0.1844 H 1 <0> 0.0588 39 H11 -0.0523 1.9793 -0.6368 H 1 <0> 0.0609 40 H12 -1.2462 1.8662 1.5335 H 1 <0> 0.0637 41 H13 0.2838 1.4750 2.3548 H 1 <0> 0.0623 42 H14 1.2413 3.6339 1.5991 H 1 <0> 0.0600 43 H15 -0.2887 4.0251 0.7779 H 1 <0> 0.0597 44 H16 -1.4681 3.8328 2.9879 H 1 <0> 0.0675 45 H17 -0.0820 3.7904 5.0436 H 1 <0> 0.0520 46 H18 0.1647 2.3168 4.0761 H 1 <0> 0.0563 47 H19 1.3847 3.6127 4.0509 H 1 <0> 0.0531 48 H20 -0.6990 6.0305 2.1351 H 1 <0> 0.0532 49 H21 -0.5864 5.9591 3.9101 H 1 <0> 0.0534 50 H22 0.8803 5.7814 2.9175 H 1 <0> 0.0535 51 H23 -0.7248 0.6861 -2.1491 H 1 <0> 0.0689 52 H24 0.6919 0.2602 -3.1528 H 1 <0> 0.0576 53 H25 -1.8126 -1.0199 -3.2887 H 1 <0> 0.0567 54 H26 -0.2854 -1.7653 -3.8382 H 1 <0> 0.0703 55 H27 1.7865 -2.9839 0.3082 H 1 <0> 0.0547 56 H28 0.2139 -2.4143 0.8767 H 1 <0> 0.0629 57 H29 0.9102 -5.0511 0.2643 H 1 <0> 0.0591 58 H30 -0.7063 -4.4235 0.6165 H 1 <0> 0.0606 59 H31 -2.1742 -3.2634 -3.9670 H 1 <0> 0.0634 60 H32 -0.5223 -3.9280 -4.0541 H 1 <0> 0.0629 61 H33 -3.0252 -5.3324 -4.1794 H 1 <0> 0.0607 62 H34 -1.3890 -6.0045 -4.2857 H 1 <0> 0.0655 63 H35 -0.2503 -6.6370 0.4440 H 1 <0> 0.0791 64 H36 -1.8821 -5.9300 0.4017 H 1 <0> 0.0684 65 H37 -1.0563 -8.7373 -0.4698 H 1 <0> 0.0997 66 H38 -2.1230 -8.2815 0.8687 H 1 <0> 0.0852 67 H39 -3.8433 -7.3426 -2.9006 H 1 <0> 0.0854 68 H40 -2.2292 -8.0561 -3.0739 H 1 <0> 0.1004 69 H41 0.9886 -7.0624 -1.6722 H 1 <0> 0.0573 70 H42 -0.3707 -8.0352 -2.2839 H 1 <0> 0.0552 71 H43 0.2446 -6.6655 -3.2397 H 1 <0> 0.0596 72 H44 2.5911 -2.1659 -1.9993 H 1 <0> 0.0495 73 H45 1.6985 -3.6853 -2.2500 H 1 <0> 0.0595 74 H46 1.3329 -2.2621 -3.2546 H 1 <0> 0.0589 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 1 55 24 61 1 56 24 62 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 33 1 62 28 29 1 63 28 63 1 64 28 64 1 65 29 30 1 66 29 65 1 67 29 66 1 68 30 31 2 69 30 32 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03844279 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6622 0.0540 -1.3008 C.3 1 <0> -0.1525 2 C2 0.0151 0.1429 0.0828 C.3 1 <0> -0.0803 3 H1 -0.0125 1.1839 0.4047 H 1 <0> 0.0689 4 C3 -1.4106 -0.4081 0.0154 C.3 1 <0> -0.1236 5 C4 -2.1589 0.2536 -1.1435 C.3 1 <0> -0.1271 6 C5 -3.5846 -0.2974 -1.2109 C.3 1 <0> -0.1146 7 C6 -4.3329 0.3644 -2.3698 C.3 1 <0> -0.0977 8 C7 -3.6806 -0.0378 -3.6940 C.3 1 <0> -0.1492 9 C8 -5.7931 -0.0925 -2.3611 C.3 1 <0> -0.1491 10 C9 0.8284 -0.6741 1.0766 C.3 1 <0> -0.0791 11 H2 1.8474 -0.2954 1.1480 H 1 <0> 0.0673 12 C10 0.8449 -2.1694 0.6592 C.3 1 <0> -0.1238 13 C11 -0.0395 -2.9244 1.6932 C.3 1 <0> -0.1159 14 C12 -0.8807 -1.7843 2.2940 C.3 1 <0> -0.1135 15 H3 -1.6043 -1.4593 1.5215 H 1 <0> 0.1070 16 C13 0.1909 -0.6894 2.4801 C.3 1 <0> -0.0427 17 C14 -0.4310 0.5880 2.9626 C.3 1 <0> -0.1037 18 C15 -1.3855 0.3536 4.1427 C.3 1 <0> -0.1093 19 C16 -1.3715 -1.0727 4.6538 C.3 1 <0> -0.0696 20 H4 -0.4050 -1.2875 5.1223 H 1 <0> 0.0790 21 C17 -1.6415 -2.0884 3.5464 C.3 1 <0> -0.0671 22 H5 -2.7177 -2.0401 3.2943 H 1 <0> 0.0631 23 C18 -1.3643 -3.4916 4.0899 C.3 1 <0> -0.1098 24 C19 -2.3098 -3.7514 5.2688 C.3 1 <0> -0.1149 25 C20 -3.2104 -2.5410 5.4990 C.3 1 <0> -0.0658 26 H6 -3.8185 -2.3763 4.5982 H 1 <0> 0.0750 27 C21 -2.3971 -1.2807 5.7810 C.3 1 <0> -0.0531 28 C22 -3.3257 -0.0718 5.8711 C.3 1 <0> -0.1030 29 C23 -4.3319 -0.2476 7.0108 C.3 1 <0> -0.1729 30 C24 -5.0179 -1.5868 6.8807 C.2 1 <0> 0.3618 31 O1 -6.2223 -1.6732 6.9516 O.2 1 <0> -0.4610 32 C25 -4.1713 -2.8204 6.6586 C.3 1 <0> -0.1682 33 C26 -1.6212 -1.4272 7.0946 C.3 1 <0> -0.1460 34 C27 1.3145 -1.1309 3.4299 C.3 1 <0> -0.1494 35 H7 0.6929 -0.9873 -1.6214 H 1 <0> 0.0563 36 H8 0.0779 0.6364 -2.0133 H 1 <0> 0.0575 37 H9 1.6767 0.4497 -1.2536 H 1 <0> 0.0504 38 H10 -1.3764 -1.4861 -0.1426 H 1 <0> 0.0701 39 H11 -1.9274 -0.1942 0.9509 H 1 <0> 0.0765 40 H12 -2.1931 1.3316 -0.9855 H 1 <0> 0.0579 41 H13 -1.6421 0.0397 -2.0791 H 1 <0> 0.0678 42 H14 -3.5504 -1.3754 -1.3689 H 1 <0> 0.0598 43 H15 -4.1014 -0.0835 -0.2753 H 1 <0> 0.0589 44 H16 -4.2906 1.4478 -2.2581 H 1 <0> 0.0673 45 H17 -4.2137 0.4337 -4.5196 H 1 <0> 0.0517 46 H18 -2.6403 0.2877 -3.7001 H 1 <0> 0.0561 47 H19 -3.7229 -1.1212 -3.8056 H 1 <0> 0.0530 48 H20 -6.2579 0.1940 -1.4177 H 1 <0> 0.0531 49 H21 -6.3262 0.3790 -3.1867 H 1 <0> 0.0532 50 H22 -5.8355 -1.1759 -2.4728 H 1 <0> 0.0534 51 H23 0.4270 -2.2802 -0.3395 H 1 <0> 0.0680 52 H24 1.8634 -2.5535 0.6892 H 1 <0> 0.0576 53 H25 -0.6892 -3.6373 1.1786 H 1 <0> 0.0562 54 H26 0.5594 -3.4291 2.4387 H 1 <0> 0.0695 55 H27 0.3616 1.2852 3.2796 H 1 <0> 0.0544 56 H28 -0.9955 1.0885 2.1659 H 1 <0> 0.0642 57 H29 -1.1090 1.0347 4.9582 H 1 <0> 0.0588 58 H30 -2.4027 0.6197 3.8246 H 1 <0> 0.0605 59 H31 -1.5454 -4.2288 3.3096 H 1 <0> 0.0633 60 H32 -0.3330 -3.5567 4.4305 H 1 <0> 0.0627 61 H33 -2.9323 -4.6206 5.0339 H 1 <0> 0.0605 62 H34 -1.7289 -3.9718 6.1614 H 1 <0> 0.0654 63 H35 -2.7351 0.8285 6.0569 H 1 <0> 0.0790 64 H36 -3.8672 0.0447 4.9305 H 1 <0> 0.0684 65 H37 -3.8339 -0.1749 7.9757 H 1 <0> 0.0997 66 H38 -5.0839 0.5465 6.9488 H 1 <0> 0.0852 67 H39 -4.8243 -3.6569 6.3894 H 1 <0> 0.0853 68 H40 -3.6296 -3.0747 7.5635 H 1 <0> 0.1003 69 H41 -1.0377 -0.5243 7.2745 H 1 <0> 0.0572 70 H42 -2.3221 -1.5765 7.9159 H 1 <0> 0.0550 71 H43 -0.9519 -2.2849 7.0276 H 1 <0> 0.0595 72 H44 2.2070 -0.5350 3.2389 H 1 <0> 0.0493 73 H45 0.9954 -0.9866 4.4621 H 1 <0> 0.0590 74 H46 1.5386 -2.1845 3.2628 H 1 <0> 0.0589 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 1 55 24 61 1 56 24 62 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 33 1 62 28 29 1 63 28 63 1 64 28 64 1 65 29 30 1 66 29 65 1 67 29 66 1 68 30 31 2 69 30 32 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03844280 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2058 1.4026 0.1609 C.3 1 <0> -0.1557 2 C2 0.0045 -0.1051 -0.0035 C.3 1 <0> -0.0861 3 H1 -1.0612 -0.3335 0.0140 H 1 <0> 0.0774 4 C3 0.7026 -0.8407 1.1422 C.3 1 <0> -0.1165 5 C4 0.0239 -0.4837 2.4661 C.3 1 <0> -0.1220 6 C5 0.7220 -1.2193 3.6117 C.3 1 <0> -0.1151 7 C6 0.0433 -0.8623 4.9356 C.3 1 <0> -0.0982 8 C7 -1.3928 -1.3902 4.9312 C.3 1 <0> -0.1493 9 C8 0.8166 -1.4976 6.0928 C.3 1 <0> -0.1491 10 C9 0.5994 -0.5556 -1.3346 C.3 1 <0> -0.0790 11 H2 1.6464 -0.2926 -1.4130 H 1 <0> 0.0697 12 C10 0.3920 -2.0797 -1.5357 C.3 1 <0> -0.1214 13 C11 -0.1924 -2.2561 -2.9684 C.3 1 <0> -0.1166 14 C12 0.1728 -0.9149 -3.6273 C.3 1 <0> -0.0749 15 H3 1.2738 -0.9015 -3.7639 H 1 <0> 0.0641 16 C13 -0.1921 0.0768 -2.5025 C.3 1 <0> -0.0479 17 C14 0.2247 1.4740 -2.8718 C.3 1 <0> -0.1056 18 C15 -0.1871 1.8340 -4.3044 C.3 1 <0> -0.1094 19 C16 -1.1026 0.8011 -4.9342 C.3 1 <0> -0.0706 20 H4 -2.0523 0.7732 -4.3897 H 1 <0> 0.0809 21 C17 -0.4731 -0.5906 -4.9365 C.3 1 <0> -0.0685 22 H5 0.3225 -0.6008 -5.7064 H 1 <0> 0.0646 23 C18 -1.5290 -1.6109 -5.3608 C.3 1 <0> -0.1089 24 C19 -2.0062 -1.2582 -6.7745 C.3 1 <0> -0.1148 25 C20 -1.2719 -0.0232 -7.2883 C.3 1 <0> -0.0664 26 H6 -0.1967 -0.2451 -7.3372 H 1 <0> 0.0749 27 C21 -1.4847 1.1793 -6.3725 C.3 1 <0> -0.0526 28 C22 -0.6255 2.3495 -6.8499 C.3 1 <0> -0.1037 29 C23 -1.0287 2.7701 -8.2647 C.3 1 <0> -0.1725 30 C24 -1.0404 1.5617 -9.1707 C.2 1 <0> 0.3619 31 O1 -0.4973 1.5985 -10.2515 O.2 1 <0> -0.4616 32 C25 -1.7419 0.3047 -8.7092 C.3 1 <0> -0.1679 33 C26 -2.9595 1.5964 -6.3712 C.3 1 <0> -0.1459 34 C27 -1.6667 0.0197 -2.1059 C.3 1 <0> -0.1493 35 H7 1.2525 1.6507 -0.0147 H 1 <0> 0.0513 36 H8 -0.4188 1.9330 -0.5579 H 1 <0> 0.0615 37 H9 -0.0730 1.6983 1.1723 H 1 <0> 0.0538 38 H10 0.6354 -1.9162 0.9778 H 1 <0> 0.0616 39 H11 1.7507 -0.5436 1.1795 H 1 <0> 0.0576 40 H12 0.0911 0.5917 2.6304 H 1 <0> 0.0624 41 H13 -1.0242 -0.7808 2.4288 H 1 <0> 0.0619 42 H14 0.6548 -2.2947 3.4474 H 1 <0> 0.0599 43 H15 1.7701 -0.9222 3.6490 H 1 <0> 0.0594 44 H16 0.0318 0.2208 5.0576 H 1 <0> 0.0675 45 H17 -1.8763 -1.1358 5.8744 H 1 <0> 0.0520 46 H18 -1.9437 -0.9375 4.1068 H 1 <0> 0.0563 47 H19 -1.3813 -2.4733 4.8092 H 1 <0> 0.0531 48 H20 1.8397 -1.1215 6.0960 H 1 <0> 0.0532 49 H21 0.3331 -1.2433 7.0360 H 1 <0> 0.0534 50 H22 0.8281 -2.5807 5.9709 H 1 <0> 0.0535 51 H23 1.3445 -2.6003 -1.4571 H 1 <0> 0.0594 52 H24 -0.3118 -2.4619 -0.7984 H 1 <0> 0.0642 53 H25 0.3168 -3.0764 -3.4803 H 1 <0> 0.0576 54 H26 -1.2602 -2.4261 -2.9461 H 1 <0> 0.0718 55 H27 -0.2286 2.1923 -2.1734 H 1 <0> 0.0649 56 H28 1.3160 1.5709 -2.7736 H 1 <0> 0.0570 57 H29 -0.6920 2.8086 -4.2932 H 1 <0> 0.0605 58 H30 0.7186 1.9386 -4.9159 H 1 <0> 0.0597 59 H31 -1.0924 -2.6092 -5.3648 H 1 <0> 0.0635 60 H32 -2.3722 -1.5792 -4.6735 H 1 <0> 0.0638 61 H33 -1.7903 -2.1027 -7.4374 H 1 <0> 0.0609 62 H34 -3.0803 -1.0898 -6.7671 H 1 <0> 0.0661 63 H35 -0.7566 3.1985 -6.1760 H 1 <0> 0.0797 64 H36 0.4253 2.0526 -6.8504 H 1 <0> 0.0680 65 H37 -2.0074 3.2453 -8.2596 H 1 <0> 0.1002 66 H38 -0.2965 3.4926 -8.6436 H 1 <0> 0.0853 67 H39 -1.4658 -0.5206 -9.3746 H 1 <0> 0.0853 68 H40 -2.8183 0.4358 -8.7440 H 1 <0> 0.1010 69 H41 -3.0951 2.4500 -5.7071 H 1 <0> 0.0576 70 H42 -3.2602 1.8713 -7.3822 H 1 <0> 0.0553 71 H43 -3.5720 0.7645 -6.0235 H 1 <0> 0.0597 72 H44 -1.8416 0.6851 -1.2604 H 1 <0> 0.0593 73 H45 -2.2821 0.3339 -2.9489 H 1 <0> 0.0590 74 H46 -1.9282 -1.0006 -1.8254 H 1 <0> 0.0575 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 1 55 24 61 1 56 24 62 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 33 1 62 28 29 1 63 28 63 1 64 28 64 1 65 29 30 1 66 29 65 1 67 29 66 1 68 30 31 2 69 30 32 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC03844281 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4795 1.4877 0.2051 C.3 1 <0> -0.1514 2 C2 -0.0413 0.0260 0.0934 C.3 1 <0> -0.0867 3 H1 -0.9204 -0.6183 0.0996 H 1 <0> 0.0776 4 C3 0.7304 -0.1766 -1.2122 C.3 1 <0> -0.1238 5 C4 -0.1771 0.1568 -2.3980 C.3 1 <0> -0.1228 6 C5 0.5945 -0.0458 -3.7035 C.3 1 <0> -0.1143 7 C6 -0.3129 0.2877 -4.8893 C.3 1 <0> -0.0980 8 C7 -0.6691 1.7753 -4.8564 C.3 1 <0> -0.1494 9 C8 0.4161 -0.0334 -6.1956 C.3 1 <0> -0.1490 10 C9 0.8569 -0.3275 1.2753 C.3 1 <0> -0.0792 11 H2 1.7768 0.2426 1.2618 H 1 <0> 0.0697 12 C10 0.0987 -0.1288 2.6139 C.3 1 <0> -0.1212 13 C11 0.3234 -1.4293 3.4408 C.3 1 <0> -0.1167 14 C12 1.5485 -2.0424 2.7411 C.3 1 <0> -0.0748 15 H3 2.4207 -1.3974 2.9741 H 1 <0> 0.0641 16 C13 1.1741 -1.8406 1.2575 C.3 1 <0> -0.0480 17 C14 2.3151 -2.2420 0.3635 C.3 1 <0> -0.1060 18 C15 2.9147 -3.5927 0.7727 C.3 1 <0> -0.1094 19 C16 2.0916 -4.3109 1.8255 C.3 1 <0> -0.0706 20 H4 1.1144 -4.5757 1.4084 H 1 <0> 0.0810 21 C17 1.8993 -3.4567 3.0772 C.3 1 <0> -0.0685 22 H5 2.8621 -3.4352 3.6233 H 1 <0> 0.0646 23 C18 0.8759 -4.1353 3.9871 C.3 1 <0> -0.1089 24 C19 1.4152 -5.5151 4.3821 C.3 1 <0> -0.1148 25 C20 2.7838 -5.7495 3.7494 C.3 1 <0> -0.0664 26 H6 3.4829 -4.9900 4.1261 H 1 <0> 0.0749 27 C21 2.7241 -5.6511 2.2273 C.3 1 <0> -0.0524 28 C22 4.1344 -5.7569 1.6481 C.3 1 <0> -0.1038 29 C23 4.7594 -7.1087 1.9988 C.3 1 <0> -0.1725 30 C24 4.6489 -7.3497 3.4857 C.2 1 <0> 0.3618 31 O1 5.6094 -7.7213 4.1213 O.2 1 <0> -0.4616 32 C25 3.3204 -7.1216 4.1699 C.3 1 <0> -0.1679 33 C26 1.8512 -6.7722 1.6527 C.3 1 <0> -0.1459 34 C27 -0.1212 -2.5489 0.8628 C.3 1 <0> -0.1490 35 H7 0.3996 2.1320 0.1989 H 1 <0> 0.0507 36 H8 -1.1211 1.7402 -0.6391 H 1 <0> 0.0544 37 H9 -1.0292 1.6321 1.1352 H 1 <0> 0.0530 38 H10 1.6010 0.4791 -1.2252 H 1 <0> 0.0575 39 H11 1.0560 -1.2144 -1.2844 H 1 <0> 0.0741 40 H12 -1.0477 -0.4989 -2.3850 H 1 <0> 0.0577 41 H13 -0.5027 1.1946 -2.3257 H 1 <0> 0.0655 42 H14 1.4651 0.6099 -3.7165 H 1 <0> 0.0597 43 H15 0.9201 -1.0835 -3.7758 H 1 <0> 0.0591 44 H16 -1.2251 -0.3058 -4.8270 H 1 <0> 0.0674 45 H17 -1.3156 2.0129 -5.7012 H 1 <0> 0.0518 46 H18 -1.1885 2.0040 -3.9258 H 1 <0> 0.0561 47 H19 0.2430 2.3687 -4.9188 H 1 <0> 0.0530 48 H20 0.6698 -1.0932 -6.2190 H 1 <0> 0.0532 49 H21 -0.2304 0.2042 -7.0404 H 1 <0> 0.0532 50 H22 1.3283 0.5600 -6.2579 H 1 <0> 0.0534 51 H23 0.5049 0.7265 3.1504 H 1 <0> 0.0595 52 H24 -0.9641 0.0112 2.4246 H 1 <0> 0.0640 53 H25 0.5700 -1.1756 4.4747 H 1 <0> 0.0576 54 H26 -0.5396 -2.0800 3.4041 H 1 <0> 0.0718 55 H27 1.9664 -2.3011 -0.6777 H 1 <0> 0.0663 56 H28 3.0997 -1.4718 0.3994 H 1 <0> 0.0574 57 H29 2.9982 -4.2276 -0.1189 H 1 <0> 0.0606 58 H30 3.9300 -3.4264 1.1555 H 1 <0> 0.0598 59 H31 0.7283 -3.5343 4.8840 H 1 <0> 0.0635 60 H32 -0.0693 -4.2511 3.4603 H 1 <0> 0.0639 61 H33 1.5152 -5.5528 5.4720 H 1 <0> 0.0609 62 H34 0.7130 -6.2852 4.0722 H 1 <0> 0.0661 63 H35 4.0922 -5.6563 0.5618 H 1 <0> 0.0797 64 H36 4.7562 -4.9580 2.0571 H 1 <0> 0.0680 65 H37 4.2704 -7.9114 1.4509 H 1 <0> 0.1002 66 H38 5.8188 -7.0947 1.7178 H 1 <0> 0.0852 67 H39 3.4742 -7.1263 5.2546 H 1 <0> 0.0854 68 H40 2.6207 -7.9099 3.9133 H 1 <0> 0.1009 69 H41 1.8128 -6.6825 0.5671 H 1 <0> 0.0576 70 H42 2.2768 -7.7387 1.9226 H 1 <0> 0.0553 71 H43 0.8432 -6.6926 2.0597 H 1 <0> 0.0596 72 H44 -0.3671 -2.3069 -0.1711 H 1 <0> 0.0596 73 H45 0.0090 -3.6264 0.9627 H 1 <0> 0.0590 74 H46 -0.9293 -2.2184 1.5154 H 1 <0> 0.0573 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 6 1 12 5 40 1 13 5 41 1 14 6 7 1 15 6 42 1 16 6 43 1 17 7 8 1 18 7 9 1 19 7 44 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 1 55 24 61 1 56 24 62 1 57 25 26 1 58 25 32 1 59 25 27 1 60 27 28 1 61 27 33 1 62 28 29 1 63 28 63 1 64 28 64 1 65 29 30 1 66 29 65 1 67 29 66 1 68 30 31 2 69 30 32 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 @MOLECULE ZINC31155577 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1263 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1162 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.0927 6 C6 -2.8275 -4.0999 0.0070 C.2 1 <0> -0.1434 7 C7 -3.4694 -4.7782 0.9522 C.2 1 <0> -0.1335 8 C8 -3.4495 -6.2492 0.9441 C.2 1 <0> -0.1259 9 C9 -4.0914 -6.9276 1.8892 C.2 1 <0> -0.1824 10 C10 -4.0709 -8.4344 1.8809 C.3 1 <0> 0.1338 11 H1 -5.0796 -8.8105 1.7101 H 1 <0> 0.1087 12 C11 -3.5578 -8.9449 3.2289 C.3 1 <0> -0.1446 13 C12 -3.6542 -10.4714 3.2663 C.3 1 <0> -0.1170 14 C13 -3.1410 -10.9819 4.6143 C.3 1 <0> -0.1188 15 C14 -3.2374 -12.5084 4.6517 C.3 1 <0> -0.1191 16 C15 -2.7243 -13.0189 5.9996 C.3 1 <0> -0.1204 17 C16 -2.8207 -14.5454 6.0371 C.3 1 <0> -0.0936 18 C17 -2.3075 -15.0559 7.3850 C.3 1 <0> -0.1838 19 C18 -2.4024 -16.5595 7.4219 C.2 1 <0> 0.4871 20 O1 -2.8400 -17.1665 6.4593 O.co2 1 <0> -0.6998 21 O2 -2.0417 -17.1689 8.4144 O.co2 1 <0> -0.7101 22 O3 -3.2084 -8.8934 0.8381 O.3 1 <0> -0.5571 23 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0532 24 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0530 25 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 26 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0608 27 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0610 28 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0611 29 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0613 30 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0630 31 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0631 32 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0659 33 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0724 34 H13 -2.2911 -4.6284 -0.7671 H 1 <0> 0.1109 35 H14 -4.0058 -4.2497 1.7263 H 1 <0> 0.1102 36 H15 -2.9131 -6.7778 0.1699 H 1 <0> 0.1200 37 H16 -4.6278 -6.3990 2.6634 H 1 <0> 0.1166 38 H17 -2.5186 -8.6432 3.3600 H 1 <0> 0.0654 39 H18 -4.1627 -8.5229 4.0314 H 1 <0> 0.0718 40 H19 -4.6933 -10.7732 3.1352 H 1 <0> 0.0612 41 H20 -3.0493 -10.8935 2.4638 H 1 <0> 0.0682 42 H21 -2.1019 -10.6802 4.7453 H 1 <0> 0.0579 43 H22 -3.7459 -10.5599 5.4168 H 1 <0> 0.0579 44 H23 -4.2766 -12.8102 4.5206 H 1 <0> 0.0597 45 H24 -2.6325 -12.9305 3.8492 H 1 <0> 0.0601 46 H25 -1.6851 -12.7172 6.1307 H 1 <0> 0.0534 47 H26 -3.3292 -12.5969 6.8022 H 1 <0> 0.0534 48 H27 -3.8598 -14.8472 5.9060 H 1 <0> 0.0572 49 H28 -2.2157 -14.9675 5.2346 H 1 <0> 0.0572 50 H29 -1.2683 -14.7542 7.5161 H 1 <0> 0.0539 51 H30 -2.9124 -14.6339 8.1876 H 1 <0> 0.0539 52 H31 -2.2925 -8.5961 0.9259 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 2 22 8 36 1 23 9 10 1 24 9 37 1 25 10 11 1 26 10 12 1 27 10 22 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 21 1 51 22 52 1 @MOLECULE ZINC33670606 34 36 0 0 0 SMALL USER_CHARGES [(2S,3S,4R,5S)-3,4-dihydroxy-5-(6-oxo-3,7-dihydropurin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 -2.0610 -3.9310 -0.6268 C.2 1 <0> 0.3563 2 N1 -1.3172 -2.8122 -0.5383 N.2 1 <0> -0.5141 3 C2 -1.7601 -1.7468 0.2130 C.2 1 <0> 0.2179 4 C3 -2.9824 -1.8601 0.8686 C.2 1 <0> -0.1023 5 C4 -3.7151 -3.0606 0.7358 C.2 1 <0> 0.5736 6 O1 -4.7916 -3.1950 1.2967 O.2 1 <0> -0.5229 7 N2 -3.2090 -4.0545 -0.0190 N.am 1 <0> -0.6315 8 N3 -3.1755 -0.6692 1.5335 N.2 1 <0> -0.4426 9 C5 -2.1011 0.1056 1.2768 C.2 1 <0> 0.2529 10 N4 -1.2722 -0.5341 0.4934 N.pl3 1 <0> -0.3814 11 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2863 12 H1 0.1039 -0.3784 -1.0273 H 1 <0> 0.1244 13 C7 1.1520 -0.3885 0.9592 C.3 1 <0> 0.0989 14 H2 1.6557 -1.3355 0.7153 H 1 <0> 0.0874 15 C8 2.0729 0.8522 0.9571 C.3 1 <0> 0.0672 16 H3 3.1248 0.6437 0.7120 H 1 <0> 0.0809 17 C9 1.3704 1.8394 -0.0011 C.3 1 <0> 0.0467 18 H4 1.7468 1.8061 -1.0341 H 1 <0> 0.0930 19 O2 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3341 20 C10 1.5159 3.2737 0.5112 C.3 1 <0> 0.1335 21 O3 0.8971 4.1738 -0.4102 O.3 1 <0> -0.7517 22 P1 0.8603 5.7680 -0.1882 P.3 1 <0> 2.1312 23 O4 2.2390 6.2715 0.0019 O.2 1 <0> -1.1653 24 O5 0.2040 6.4744 -1.4776 O.3 1 <0> -1.1782 25 O6 -0.0199 6.1080 1.1163 O.3 1 <0> -1.1964 26 O7 2.1658 1.4091 2.2699 O.3 1 <0> -0.5870 27 O8 0.6481 -0.6358 2.2734 O.3 1 <0> -0.5703 28 H5 -1.6949 -4.7546 -1.2218 H 1 <0> 0.2089 29 H6 -1.9495 1.1042 1.6591 H 1 <0> 0.2262 30 H7 1.0296 3.3632 1.4938 H 1 <0> 0.0553 31 H8 2.5831 3.5226 0.6063 H 1 <0> 0.0507 32 H9 2.7846 2.3013 2.4464 H 1 <0> 0.4240 33 H10 1.3370 -0.9224 3.0817 H 1 <0> 0.4143 34 H11 -3.7860 -4.9859 -0.1172 H 1 <0> 0.4485 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 am 11 7 34 1 12 8 9 2 13 9 10 1 14 9 29 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 27 1 22 15 16 1 23 15 17 1 24 15 26 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 26 32 1 36 27 33 1 @MOLECULE ZINC08551361 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0745 1.5431 0.2005 C.3 1 <0> 0.0505 2 C2 0.0586 0.0150 0.1268 C.3 1 <0> 0.0776 3 H1 0.7515 -0.3188 -0.6455 H 1 <0> 0.1240 4 C3 -1.3539 -0.4646 -0.2135 C.3 1 <0> 0.0291 5 H2 -1.6210 -0.1266 -1.2147 H 1 <0> 0.1431 6 C4 -1.3991 -1.9701 -0.1628 C.2 1 <0> 0.3185 7 O1 -1.8688 -2.5280 0.7997 O.2 1 <0> -0.4197 8 C5 -0.8582 -2.7793 -1.3133 C.3 1 <0> 0.0638 9 H3 -1.0994 -2.2817 -2.2526 H 1 <0> 0.1353 10 C6 0.6606 -2.9056 -1.1784 C.3 1 <0> 0.0510 11 O2 1.1825 -3.6069 -2.3088 O.3 1 <0> -0.5592 12 O3 -1.4475 -4.0810 -1.2987 O.3 1 <0> -0.5318 13 O4 -2.2801 0.0719 0.7333 O.3 1 <0> -0.5341 14 O5 0.4546 -0.5269 1.3884 O.3 1 <0> -0.5444 15 O6 1.4145 1.9964 0.4027 O.3 1 <0> -0.5652 16 H4 -0.3119 1.9558 -0.7315 H 1 <0> 0.0616 17 H5 -0.5500 1.8733 1.0306 H 1 <0> 0.0600 18 H6 1.1051 -1.9114 -1.1307 H 1 <0> 0.0647 19 H7 0.9001 -3.4548 -0.2679 H 1 <0> 0.0589 20 H8 2.1423 -3.7239 -2.2903 H 1 <0> 0.3871 21 H9 -1.2736 -4.5825 -0.4905 H 1 <0> 0.3838 22 H10 -2.1030 -0.1883 1.6477 H 1 <0> 0.3829 23 H11 -0.1187 -0.2707 2.1239 H 1 <0> 0.3771 24 H12 1.5001 2.9579 0.4593 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC03830602 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5278 0.0104 C.3 1 <0> -0.1589 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0155 3 C3 -1.4647 -0.3977 -0.0044 C.3 1 <0> -0.1198 4 C4 -1.7383 -1.6936 0.7498 C.3 1 <0> -0.1646 5 C5 -1.1780 -1.5603 2.1521 C.2 1 <0> 0.3880 6 O1 -1.8342 -1.8386 3.1344 O.2 1 <0> -0.4549 7 C6 0.2029 -1.0740 2.2531 C.2 1 <0> -0.2325 8 C7 0.7392 -0.4087 1.2397 C.2 1 <0> -0.0210 9 C8 2.2217 -0.0688 1.2898 C.3 1 <0> -0.0983 10 C9 2.8456 -0.8324 0.1166 C.3 1 <0> -0.1084 11 C10 2.2330 -0.3915 -1.2071 C.3 1 <0> -0.0677 12 H1 2.6171 -1.1385 -1.9363 H 1 <0> 0.0786 13 C11 0.7146 -0.4804 -1.2515 C.3 1 <0> -0.1049 14 H2 0.4588 -1.5660 -1.3680 H 1 <0> 0.0972 15 C12 0.1464 0.2137 -2.4678 C.2 1 <0> 0.3751 16 O2 -0.8287 -0.2605 -3.0200 O.2 1 <0> -0.4540 17 C13 0.7575 1.4852 -3.0299 C.3 1 <0> -0.1683 18 C14 2.2603 1.2914 -3.0669 C.3 1 <0> -0.0279 19 C15 2.7352 0.9620 -1.6333 C.3 1 <0> -0.0915 20 H3 2.3911 1.7321 -0.9331 H 1 <0> 0.0971 21 C16 4.2627 1.0855 -1.7648 C.3 1 <0> -0.1134 22 C17 4.4427 2.3212 -2.6839 C.3 1 <0> -0.1410 23 C18 3.1031 2.5123 -3.4394 C.3 1 <0> 0.1033 24 C19 2.4508 3.7980 -3.0139 C.2 1 <0> 0.3345 25 O3 1.7366 3.8194 -2.0404 O.2 1 <0> -0.4082 26 C20 2.6882 5.0602 -3.8022 C.3 1 <0> 0.0189 27 O4 1.9656 6.1383 -3.2041 O.3 1 <0> -0.5515 28 O5 3.3394 2.5252 -4.8510 O.3 1 <0> -0.5360 29 C21 2.5993 0.1623 -4.0485 C.3 1 <0> -0.1348 30 H4 1.0039 1.9051 0.0027 H 1 <0> 0.0747 31 H5 -0.5459 1.8889 -0.8726 H 1 <0> 0.0623 32 H6 -0.5289 1.8794 0.9072 H 1 <0> 0.0647 33 H7 -2.0365 0.4102 0.4537 H 1 <0> 0.0759 34 H8 -1.7886 -0.5122 -1.0382 H 1 <0> 0.0913 35 H9 -2.8134 -1.8750 0.7995 H 1 <0> 0.0944 36 H10 -1.2543 -2.5292 0.2397 H 1 <0> 0.0989 37 H11 0.7790 -1.2574 3.1509 H 1 <0> 0.1385 38 H12 2.3826 0.9975 1.1789 H 1 <0> 0.0867 39 H13 2.6494 -0.4198 2.2290 H 1 <0> 0.0814 40 H14 3.9186 -0.6464 0.0944 H 1 <0> 0.0799 41 H15 2.6697 -1.9004 0.2500 H 1 <0> 0.0713 42 H16 0.3857 1.6411 -4.0510 H 1 <0> 0.0900 43 H17 0.4711 2.3370 -2.4214 H 1 <0> 0.1229 44 H18 4.7090 1.2698 -0.7848 H 1 <0> 0.0756 45 H19 4.6910 0.1924 -2.2125 H 1 <0> 0.0788 46 H20 4.6587 3.2058 -2.0837 H 1 <0> 0.0736 47 H21 5.2506 2.1477 -3.3946 H 1 <0> 0.0915 48 H22 3.7530 5.2930 -3.8034 H 1 <0> 0.0819 49 H23 2.3461 4.9181 -4.8274 H 1 <0> 0.0881 50 H24 2.0722 6.9842 -3.6604 H 1 <0> 0.3884 51 H25 3.8692 3.2752 -5.1542 H 1 <0> 0.3779 52 H26 2.2288 0.4201 -5.0407 H 1 <0> 0.0704 53 H27 3.6802 0.0275 -4.0880 H 1 <0> 0.0674 54 H28 2.1297 -0.7628 -3.7144 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 23 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 28 1 48 24 25 2 49 24 26 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC33670607 34 36 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5S)-3,4-dihydroxy-5-(6-oxo-3,7-dihydropurin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 -3.6825 -0.4254 -2.0708 C.2 1 <0> 0.3562 2 N1 -2.5949 -0.1071 -1.3437 N.2 1 <0> -0.4998 3 C2 -1.8685 1.0225 -1.6469 C.2 1 <0> 0.2285 4 C3 -2.2868 1.8138 -2.7126 C.2 1 <0> -0.1077 5 C4 -3.4362 1.4253 -3.4363 C.2 1 <0> 0.5743 6 O1 -3.8318 2.0954 -4.3775 O.2 1 <0> -0.5219 7 N2 -4.0888 0.3047 -3.0730 N.am 1 <0> -0.6317 8 N3 -1.3937 2.8597 -2.7903 N.2 1 <0> -0.4340 9 C5 -0.4923 2.6842 -1.8018 C.2 1 <0> 0.2278 10 N4 -0.7753 1.5961 -1.1341 N.pl3 1 <0> -0.3984 11 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2963 12 H1 -0.0094 -0.0069 -0.1182 H 1 <0> 0.1244 13 C7 -0.5991 1.6164 1.3411 C.3 1 <0> 0.1003 14 H2 -1.1009 2.5940 1.2909 H 1 <0> 0.0917 15 C8 0.6221 1.5320 2.2889 C.3 1 <0> 0.0703 16 H3 0.5889 0.7034 3.0116 H 1 <0> 0.0877 17 C9 1.8356 1.5020 1.3396 C.3 1 <0> 0.0484 18 H4 2.3989 0.5593 1.4027 H 1 <0> 0.0930 19 O2 1.3315 1.6126 -0.0020 O.3 1 <0> -0.3356 20 C10 2.7673 2.6768 1.6438 C.3 1 <0> 0.1378 21 O3 3.9365 2.5813 0.8279 O.3 1 <0> -0.7530 22 P1 5.1354 3.6543 0.8845 P.3 1 <0> 2.1314 23 O4 5.6245 3.7746 2.2762 O.2 1 <0> -1.1654 24 O5 6.3387 3.1654 -0.0668 O.3 1 <0> -1.1783 25 O6 4.5990 5.0856 0.3786 O.3 1 <0> -1.1968 26 O7 0.6781 2.6814 3.1361 O.3 1 <0> -0.5966 27 O8 -1.6605 0.7775 1.8010 O.3 1 <0> -0.5821 28 H5 -4.2379 -1.3158 -1.8156 H 1 <0> 0.2095 29 H6 0.3387 3.3421 -1.5945 H 1 <0> 0.2329 30 H7 2.2472 3.6222 1.4299 H 1 <0> 0.0527 31 H8 3.0572 2.6497 2.7046 H 1 <0> 0.0503 32 H9 1.4879 2.7820 3.8737 H 1 <0> 0.4256 33 H10 -2.1845 1.0173 2.7380 H 1 <0> 0.4132 34 H11 -4.9827 0.0093 -3.6419 H 1 <0> 0.4488 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 am 11 7 34 1 12 8 9 2 13 9 10 1 14 9 29 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 27 1 22 15 16 1 23 15 17 1 24 15 26 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 26 32 1 36 27 33 1 @MOLECULE ZINC01675961 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0560 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1000 3 C2 0.5396 1.7995 1.2435 C.3 1 <0> -0.0564 4 H2 0.0716 2.7384 1.5394 H 1 <0> 0.1008 5 O1 1.2425 1.7688 -0.0003 O.3 1 <0> -0.3590 6 C3 1.0659 0.9478 2.3699 C.2 1 <0> 0.5173 7 O2 2.2494 0.9845 2.6603 O.co2 1 <0> -0.6966 8 O3 0.3080 0.2220 2.9907 O.co2 1 <0> -0.6856 9 C4 -1.1665 1.7281 -0.7181 C.2 1 <0> 0.5175 10 O4 -1.0387 2.0741 -1.8802 O.co2 1 <0> -0.6968 11 O5 -2.2277 1.9018 -0.1435 O.co2 1 <0> -0.6851 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 9 1 5 3 4 1 6 3 5 1 7 3 6 1 8 6 7 2 9 6 8 1 10 9 10 2 11 9 11 1 @MOLECULE ZINC03830601 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0507 1.3347 0.8772 C.3 1 <0> -0.1475 2 C2 -0.0920 -0.1935 0.8175 C.3 1 <0> -0.0110 3 C3 0.7072 -0.6160 -0.4034 C.3 1 <0> -0.1325 4 C4 2.2111 -0.5820 -0.1369 C.3 1 <0> -0.1613 5 C5 2.4842 -1.4996 1.0392 C.2 1 <0> 0.3919 6 O1 3.3486 -2.3502 0.9999 O.2 1 <0> -0.4571 7 C6 1.6462 -1.3021 2.2275 C.2 1 <0> -0.2317 8 C7 0.4609 -0.7017 2.1130 C.2 1 <0> -0.0218 9 C8 -0.3562 -0.4786 3.3663 C.3 1 <0> -0.0930 10 C9 -1.7857 -0.9265 3.1572 C.3 1 <0> -0.1141 11 C10 -2.4185 -0.4309 1.8708 C.3 1 <0> -0.0515 12 H1 -2.6690 0.6245 1.9779 H 1 <0> 0.0920 13 C11 -1.5369 -0.5909 0.6507 C.3 1 <0> -0.1479 14 H2 -1.9380 0.1011 -0.0898 H 1 <0> 0.1217 15 C12 -1.7205 -1.9454 0.0193 C.2 1 <0> 0.3686 16 O2 -0.8311 -2.7613 -0.0193 O.2 1 <0> -0.4301 17 C13 -3.1031 -2.2231 -0.5691 C.3 1 <0> -0.1707 18 C14 -4.0384 -1.2403 0.1256 C.3 1 <0> -0.0399 19 C15 -3.7002 -1.2295 1.6329 C.3 1 <0> -0.0935 20 H3 -3.5816 -2.2493 1.9991 H 1 <0> 0.0868 21 C16 -4.9474 -0.5728 2.2467 C.3 1 <0> -0.1074 22 C17 -6.1137 -1.1901 1.4334 C.3 1 <0> -0.1473 23 C18 -5.5130 -1.6491 0.0840 C.3 1 <0> 0.1051 24 C19 -5.6346 -3.1456 -0.0451 C.2 1 <0> 0.3288 25 O3 -5.6898 -3.8346 0.9451 O.2 1 <0> -0.4099 26 C20 -5.6874 -3.7823 -1.4100 C.3 1 <0> 0.0243 27 O4 -5.8024 -5.1998 -1.2702 O.3 1 <0> -0.5553 28 O5 -6.1733 -1.0036 -1.0065 O.3 1 <0> -0.5346 29 C21 -3.8678 0.1555 -0.4774 C.3 1 <0> -0.1504 30 H4 0.9793 1.6654 1.0108 H 1 <0> 0.0645 31 H5 -0.4466 1.7455 -0.0515 H 1 <0> 0.0657 32 H6 -0.6553 1.6821 1.7150 H 1 <0> 0.0641 33 H7 0.4189 -1.6293 -0.6833 H 1 <0> 0.0963 34 H8 0.4774 0.0578 -1.2288 H 1 <0> 0.0777 35 H9 2.7511 -0.9350 -1.0155 H 1 <0> 0.0920 36 H10 2.5214 0.4342 0.1062 H 1 <0> 0.0978 37 H11 1.9837 -1.6517 3.1919 H 1 <0> 0.1338 38 H12 0.0820 -1.0468 4.1867 H 1 <0> 0.0804 39 H13 -0.3452 0.5819 3.6183 H 1 <0> 0.0854 40 H14 -1.8096 -2.0162 3.1565 H 1 <0> 0.0631 41 H15 -2.3849 -0.5720 3.9958 H 1 <0> 0.0761 42 H16 -3.0989 -2.0450 -1.6444 H 1 <0> 0.1123 43 H17 -3.4057 -3.2482 -0.3555 H 1 <0> 0.0948 44 H18 -5.0368 -0.8296 3.3023 H 1 <0> 0.0766 45 H19 -4.9168 0.5087 2.1145 H 1 <0> 0.0782 46 H20 -6.5300 -2.0448 1.9667 H 1 <0> 0.0853 47 H21 -6.8878 -0.4419 1.2633 H 1 <0> 0.0853 48 H22 -6.5496 -3.3999 -1.9562 H 1 <0> 0.0843 49 H23 -4.7755 -3.5440 -1.9576 H 1 <0> 0.0845 50 H24 -5.8417 -5.6760 -2.1109 H 1 <0> 0.3881 51 H25 -7.1117 -1.2241 -1.0842 H 1 <0> 0.3819 52 H26 -3.4377 0.0700 -1.4753 H 1 <0> 0.0634 53 H27 -4.8396 0.6449 -0.5413 H 1 <0> 0.0810 54 H28 -3.2046 0.7458 0.1548 H 1 <0> 0.0766 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 23 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 28 1 48 24 25 2 49 24 26 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC03830600 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0023 2.0245 -0.1750 C.3 1 <0> -0.1607 2 C2 -0.0411 0.4971 -0.0972 C.3 1 <0> -0.0160 3 C3 -1.4896 0.0842 -0.1516 C.3 1 <0> -0.1096 4 C4 -1.7535 -1.2282 0.5850 C.3 1 <0> -0.1676 5 C5 -1.2412 -1.0650 2.0039 C.2 1 <0> 0.3877 6 O1 -1.9357 -1.3047 2.9695 O.2 1 <0> -0.4543 7 C6 0.1455 -0.6001 2.1390 C.2 1 <0> -0.2328 8 C7 0.7006 0.0921 1.1480 C.2 1 <0> -0.0291 9 C8 2.1668 0.4725 1.2632 C.3 1 <0> -0.0978 10 C9 2.8996 0.0328 -0.0164 C.3 1 <0> -0.1082 11 C10 2.1537 0.5868 -1.2152 C.3 1 <0> -0.0760 12 H1 2.0150 1.6534 -1.0380 H 1 <0> 0.0873 13 C11 0.7503 -0.0363 -1.2845 C.3 1 <0> -0.1452 14 H2 0.8345 -1.1199 -1.2021 H 1 <0> 0.1281 15 C12 0.1344 0.2956 -2.6188 C.2 1 <0> 0.3765 16 O2 -0.8473 0.9913 -2.7213 O.2 1 <0> -0.4338 17 C13 0.8381 -0.3086 -3.8340 C.3 1 <0> -0.1689 18 C14 2.2314 -0.6980 -3.3619 C.3 1 <0> -0.0380 19 C15 2.8314 0.4493 -2.5425 C.3 1 <0> -0.0871 20 H3 2.7293 1.3796 -3.1013 H 1 <0> 0.0813 21 C16 4.3167 0.0640 -2.4983 C.3 1 <0> -0.1078 22 C17 4.5855 -0.4820 -3.9247 C.3 1 <0> -0.1502 23 C18 3.2447 -0.9155 -4.4871 C.3 1 <0> 0.1086 24 C19 2.8702 -0.0908 -5.6915 C.2 1 <0> 0.3301 25 O3 3.2689 1.0445 -5.7937 O.2 1 <0> -0.4105 26 C20 1.9980 -0.6829 -6.7685 C.3 1 <0> 0.0255 27 O4 1.7858 0.2869 -7.7963 O.3 1 <0> -0.5555 28 O5 3.3060 -2.3000 -4.8354 O.3 1 <0> -0.5375 29 C21 2.1492 -1.9536 -2.4915 C.3 1 <0> -0.1574 30 H4 1.0282 2.3663 -0.0381 H 1 <0> 0.0661 31 H5 -0.3618 2.3491 -1.1498 H 1 <0> 0.0773 32 H6 -0.6287 2.4462 0.6074 H 1 <0> 0.0600 33 H7 -2.0969 0.8693 0.2987 H 1 <0> 0.0745 34 H8 -1.7840 -0.0318 -1.1946 H 1 <0> 0.0912 35 H9 -2.8234 -1.4361 0.5993 H 1 <0> 0.0937 36 H10 -1.2237 -2.0429 0.0914 H 1 <0> 0.0971 37 H11 0.7120 -0.8268 3.0301 H 1 <0> 0.1377 38 H12 2.2552 1.5525 1.3814 H 1 <0> 0.0851 39 H13 2.6068 -0.0277 2.1259 H 1 <0> 0.0830 40 H14 3.9178 0.4218 -0.0070 H 1 <0> 0.0829 41 H15 2.9214 -1.0557 -0.0699 H 1 <0> 0.0763 42 H16 0.2990 -1.1905 -4.1798 H 1 <0> 0.1125 43 H17 0.9055 0.4290 -4.6337 H 1 <0> 0.0943 44 H18 4.9352 0.9389 -2.2985 H 1 <0> 0.0759 45 H19 4.4910 -0.7102 -1.7510 H 1 <0> 0.0806 46 H20 5.0005 0.3052 -4.5541 H 1 <0> 0.0822 47 H21 5.2737 -1.3259 -3.8784 H 1 <0> 0.0883 48 H22 2.4881 -1.5597 -7.1917 H 1 <0> 0.0843 49 H23 1.0389 -0.9741 -6.3401 H 1 <0> 0.0847 50 H24 1.2315 -0.0263 -8.5242 H 1 <0> 0.3882 51 H25 3.9324 -2.4999 -5.5444 H 1 <0> 0.3815 52 H26 1.2323 -2.4961 -2.7219 H 1 <0> 0.0610 53 H27 3.0094 -2.5921 -2.6926 H 1 <0> 0.0787 54 H28 2.1474 -1.6672 -1.4398 H 1 <0> 0.0817 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 23 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 28 1 48 24 25 2 49 24 26 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC03860440 42 41 0 0 0 SMALL USER_CHARGES tetradecanedioic acid @ATOM 1 C1 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 2 C2 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1199 3 C3 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 4 C4 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1191 5 C5 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 6 C6 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0987 7 C7 1.2350 3.0943 0.0069 C.3 1 <0> -0.1581 8 C8 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4576 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6425 10 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1192 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1191 12 C11 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1198 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> -0.0987 14 C13 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1581 15 C14 10.3569 14.9667 -0.0165 C.2 1 <0> 0.4576 16 O2 9.3348 15.6109 -0.0032 O.co2 1 <0> -0.6424 17 H1 5.2886 9.4297 -0.8878 H 1 <0> 0.0591 18 H2 5.3056 9.4201 0.8920 H 1 <0> 0.0591 19 H3 6.2449 7.1254 0.8707 H 1 <0> 0.0591 20 H4 6.2279 7.1350 -0.9091 H 1 <0> 0.0591 21 H5 3.7681 7.4471 -0.8840 H 1 <0> 0.0584 22 H6 3.7851 7.4376 0.8959 H 1 <0> 0.0584 23 H7 4.7244 5.1428 0.8746 H 1 <0> 0.0591 24 H8 4.7074 5.1524 -0.9053 H 1 <0> 0.0591 25 H9 2.2476 5.4646 -0.8801 H 1 <0> 0.0552 26 H10 2.2646 5.4550 0.8998 H 1 <0> 0.0552 27 H11 3.2039 3.1603 0.8785 H 1 <0> 0.0581 28 H12 3.1869 3.1698 -0.9014 H 1 <0> 0.0581 29 H13 0.7271 3.4820 -0.8762 H 1 <0> 0.0611 30 H14 0.7441 3.4725 0.9036 H 1 <0> 0.0611 31 H15 7.7653 9.1080 0.8669 H 1 <0> 0.0584 32 H16 7.7483 9.1175 -0.9130 H 1 <0> 0.0584 33 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0591 34 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0591 35 H19 9.2858 11.0905 0.8630 H 1 <0> 0.0552 36 H20 9.2688 11.1001 -0.9169 H 1 <0> 0.0552 37 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0581 38 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0581 39 H23 10.8063 13.0731 0.8591 H 1 <0> 0.0612 40 H24 10.7893 13.0826 -0.9207 H 1 <0> 0.0612 41 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7824 42 O4 11.5445 15.5923 -0.0244 O.co2 1 <0> -0.7824 @BOND 1 1 2 1 2 1 10 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 27 1 19 6 28 1 20 7 8 1 21 7 29 1 22 7 30 1 23 8 9 2 24 8 41 1 25 10 11 1 26 10 31 1 27 10 32 1 28 11 12 1 29 11 33 1 30 11 34 1 31 12 13 1 32 12 35 1 33 12 36 1 34 13 14 1 35 13 37 1 36 13 38 1 37 14 15 1 38 14 39 1 39 14 40 1 40 15 16 2 41 15 42 1 @MOLECULE ZINC04217167 55 58 0 0 0 SMALL USER_CHARGES 13,17-diethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -0.2969 -4.0332 1.3264 C.3 1 <0> -0.1600 2 C2 -0.2931 -2.5089 1.1948 C.3 1 <0> -0.1011 3 C3 -1.0841 -2.1026 -0.0503 C.3 1 <0> -0.0446 4 C4 -0.4948 -2.7749 -1.2756 C.3 1 <0> -0.1039 5 C5 1.0012 -2.4246 -1.3091 C.3 1 <0> -0.1183 6 C6 1.2406 -0.9165 -1.3234 C.3 1 <0> -0.0692 7 H1 0.8818 -0.5185 -2.2726 H 1 <0> 0.0700 8 C7 0.5030 -0.2125 -0.1751 C.3 1 <0> -0.0760 9 H2 0.9051 -0.5416 0.7830 H 1 <0> 0.0852 10 C8 -0.9690 -0.5702 -0.2702 C.3 1 <0> -0.0826 11 H3 -1.3634 -0.2950 -1.2483 H 1 <0> 0.0765 12 C9 -1.8594 -0.0279 0.8536 C.3 1 <0> -0.1131 13 C10 -3.0766 -0.9924 0.8289 C.3 1 <0> -0.1517 14 C11 -2.5758 -2.3114 0.1893 C.3 1 <0> 0.1422 15 C12 -3.2951 -2.5664 -1.1368 C.3 1 <0> -0.1453 16 C13 -4.8031 -2.6491 -0.8914 C.3 1 <0> -0.1605 17 O1 -2.7852 -3.4060 1.0837 O.3 1 <0> -0.5423 18 C14 0.6778 1.3017 -0.3234 C.3 1 <0> -0.1141 19 C15 2.1550 1.6582 -0.1434 C.3 1 <0> -0.0977 20 C16 2.9774 0.8475 -1.1465 C.2 1 <0> -0.0255 21 C17 3.8841 1.4921 -1.8603 C.2 1 <0> -0.2416 22 C18 4.7315 0.7505 -2.8005 C.2 1 <0> 0.3861 23 O2 5.2893 1.3002 -3.7272 O.2 1 <0> -0.4574 24 C19 4.8743 -0.7384 -2.5536 C.3 1 <0> -0.1597 25 C20 3.4688 -1.3071 -2.3616 C.3 1 <0> -0.1101 26 C21 2.7432 -0.6304 -1.2124 C.3 1 <0> -0.0592 27 H4 3.1010 -1.0706 -0.2817 H 1 <0> 0.0905 28 H5 0.3714 -4.3297 2.1349 H 1 <0> 0.0386 29 H6 -1.3078 -4.3765 1.5463 H 1 <0> 0.0890 30 H7 0.0431 -4.4795 0.3919 H 1 <0> 0.0477 31 H8 0.7337 -2.1545 1.1046 H 1 <0> 0.0624 32 H9 -0.7538 -2.0668 2.0782 H 1 <0> 0.0594 33 H10 -0.6218 -3.8551 -1.2037 H 1 <0> 0.0712 34 H11 -0.9849 -2.4026 -2.1752 H 1 <0> 0.0633 35 H12 1.4840 -2.8428 -0.4260 H 1 <0> 0.0687 36 H13 1.4495 -2.8649 -2.1998 H 1 <0> 0.0643 37 H14 -1.3448 -0.0809 1.8130 H 1 <0> 0.0700 38 H15 -2.1725 0.9938 0.6386 H 1 <0> 0.0653 39 H16 -3.8795 -0.5662 0.2274 H 1 <0> 0.0708 40 H17 -3.4272 -1.1784 1.8440 H 1 <0> 0.0711 41 H18 -3.0837 -1.7502 -1.8276 H 1 <0> 0.0704 42 H19 -2.9448 -3.5052 -1.5655 H 1 <0> 0.0714 43 H20 -5.3155 -2.8307 -1.8361 H 1 <0> 0.0577 44 H21 -5.0145 -3.4653 -0.2005 H 1 <0> 0.0546 45 H22 -5.1534 -1.7102 -0.4626 H 1 <0> 0.0581 46 H23 -3.7161 -3.5863 1.2736 H 1 <0> 0.3638 47 H24 0.3468 1.6111 -1.3147 H 1 <0> 0.0652 48 H25 0.0849 1.8126 0.4353 H 1 <0> 0.0713 49 H26 2.3003 2.7214 -0.3348 H 1 <0> 0.0762 50 H27 2.4667 1.4219 0.8740 H 1 <0> 0.0842 51 H28 3.9959 2.5617 -1.7611 H 1 <0> 0.1343 52 H29 5.4310 -0.8889 -1.7367 H 1 <0> 0.0901 53 H30 5.3520 -1.2130 -3.4107 H 1 <0> 0.0917 54 H31 3.5422 -2.3751 -2.1563 H 1 <0> 0.0827 55 H32 2.8976 -1.1609 -3.2783 H 1 <0> 0.0699 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 10 1 9 3 14 1 10 3 4 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 26 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 18 1 23 10 11 1 24 10 12 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 1 29 13 39 1 30 13 40 1 31 14 15 1 32 14 17 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 43 1 37 16 44 1 38 16 45 1 39 17 46 1 40 18 19 1 41 18 47 1 42 18 48 1 43 19 20 1 44 19 49 1 45 19 50 1 46 20 26 1 47 20 21 2 48 21 22 1 49 21 51 1 50 22 23 2 51 22 24 1 52 24 25 1 53 24 52 1 54 24 53 1 55 25 26 1 56 25 54 1 57 25 55 1 58 26 27 1 @MOLECULE ZINC03830599 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3178 0.9657 0.8029 C.3 1 <0> -0.1450 2 C2 0.1477 -0.5488 0.6782 C.3 1 <0> -0.0191 3 C3 0.9418 -1.0900 -0.5034 C.3 1 <0> -0.1163 4 C4 2.4374 -0.8308 -0.2937 C.3 1 <0> -0.1655 5 C5 2.8655 -1.3935 1.0374 C.2 1 <0> 0.3872 6 O1 4.0287 -1.6882 1.2243 O.2 1 <0> -0.4634 7 C6 1.8865 -1.5846 2.1050 C.2 1 <0> -0.2331 8 C7 0.6229 -1.2126 1.9539 C.2 1 <0> -0.0233 9 C8 -0.3938 -1.4561 3.0447 C.3 1 <0> -0.0975 10 C9 -1.4551 -2.4271 2.5209 C.3 1 <0> -0.1069 11 C10 -1.5617 -2.3185 1.0035 C.3 1 <0> -0.0641 12 H1 -0.6978 -2.8948 0.6154 H 1 <0> 0.0701 13 C11 -1.3443 -0.8881 0.5389 C.3 1 <0> -0.1180 14 H2 -1.8671 -0.2135 1.2401 H 1 <0> 0.1172 15 C12 -1.8438 -0.6154 -0.8487 C.2 1 <0> 0.3742 16 O2 -1.3114 0.2225 -1.5580 O.2 1 <0> -0.4522 17 C13 -3.0458 -1.3743 -1.4045 C.3 1 <0> -0.1643 18 C14 -3.7594 -2.0097 -0.2307 C.3 1 <0> -0.0277 19 C15 -2.7758 -2.9842 0.4491 C.3 1 <0> -0.0880 20 H3 -2.4337 -3.7090 -0.3177 H 1 <0> 0.0868 21 C16 -3.6859 -3.7490 1.4164 C.3 1 <0> -0.1108 22 C17 -4.9837 -3.9570 0.5886 C.3 1 <0> -0.1423 23 C18 -4.9429 -2.9268 -0.5684 C.3 1 <0> 0.1002 24 C19 -4.7516 -3.6273 -1.8832 C.2 1 <0> 0.3348 25 O3 -3.6386 -3.8917 -2.2702 O.2 1 <0> -0.4092 26 C20 -5.9485 -4.0002 -2.7195 C.3 1 <0> 0.0191 27 O4 -5.5109 -4.6511 -3.9140 O.3 1 <0> -0.5518 28 O5 -6.1533 -2.1649 -0.5849 O.3 1 <0> -0.5356 29 C21 -4.2701 -0.9413 0.7400 C.3 1 <0> -0.1419 30 H4 1.3694 1.2009 0.9668 H 1 <0> 0.0617 31 H5 -0.0235 1.4463 -0.1140 H 1 <0> 0.0804 32 H6 -0.2714 1.3294 1.6448 H 1 <0> 0.0597 33 H7 0.7741 -2.1650 -0.5992 H 1 <0> 0.0696 34 H8 0.6237 -0.6002 -1.4256 H 1 <0> 0.0938 35 H9 2.9994 -1.3333 -1.0883 H 1 <0> 0.0956 36 H10 2.6511 0.2341 -0.3365 H 1 <0> 0.1051 37 H11 2.2001 -2.0356 3.0356 H 1 <0> 0.1324 38 H12 0.0996 -1.8917 3.9123 H 1 <0> 0.0813 39 H13 -0.8662 -0.5161 3.3238 H 1 <0> 0.0848 40 H14 -1.1747 -3.4440 2.7876 H 1 <0> 0.0752 41 H15 -2.4143 -2.1787 2.9693 H 1 <0> 0.0766 42 H16 -3.7121 -0.6797 -1.9258 H 1 <0> 0.0974 43 H17 -2.6869 -2.1275 -2.1119 H 1 <0> 0.1193 44 H18 -3.2431 -4.7151 1.6715 H 1 <0> 0.0742 45 H19 -3.8878 -3.1778 2.3181 H 1 <0> 0.0819 46 H20 -5.0107 -4.9687 0.1843 H 1 <0> 0.0723 47 H21 -5.8576 -3.7800 1.2144 H 1 <0> 0.0918 48 H22 -6.5917 -4.6739 -2.1533 H 1 <0> 0.0818 49 H23 -6.5049 -3.0997 -2.9794 H 1 <0> 0.0882 50 H24 -6.2303 -4.9199 -4.5017 H 1 <0> 0.3883 51 H25 -6.9422 -2.6844 -0.7922 H 1 <0> 0.3774 52 H26 -5.0553 -0.3584 0.2585 H 1 <0> 0.0725 53 H27 -4.6703 -1.4226 1.6324 H 1 <0> 0.0664 54 H28 -3.4483 -0.2823 1.0202 H 1 <0> 0.0589 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 23 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 28 1 48 24 25 2 49 24 26 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC19014750 18 18 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 -0.6897 3.0378 0.0250 C.2 1 <0> -0.0387 2 C2 -1.1238 1.7630 0.0163 C.2 1 <0> 0.0095 3 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.5657 4 H1 0.0025 -0.0341 0.0056 H 1 <0> 0.4219 5 C3 1.0649 1.7819 0.0015 C.2 1 <0> 0.1649 6 N2 0.6514 3.0196 0.0121 N.2 1 <0> -0.4969 7 C4 -2.5587 1.3026 0.0193 C.3 1 <0> -0.0634 8 C5 -3.0771 1.2583 1.4581 C.3 1 <0> 0.0689 9 H2 -2.9320 2.2316 1.9267 H 1 <0> 0.1028 10 C6 -4.5450 0.9171 1.4529 C.2 1 <0> 0.4382 11 O1 -4.9257 -0.1204 1.9413 O.co2 1 <0> -0.6306 12 O2 -2.3596 0.2643 2.1925 O.3 1 <0> -0.5576 13 H3 -1.3123 3.9202 0.0351 H 1 <0> 0.1679 14 H4 2.0967 1.4630 -0.0107 H 1 <0> 0.2019 15 H5 -3.1642 1.9965 -0.5638 H 1 <0> 0.1051 16 H6 -2.6218 0.3072 -0.4205 H 1 <0> 0.0664 17 H7 -2.4437 -0.6287 1.8313 H 1 <0> 0.3661 18 O3 -5.4293 1.7657 0.9058 O.co2 1 <0> -0.7607 @BOND 1 1 6 1 2 1 2 2 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 14 1 10 7 8 1 11 7 15 1 12 7 16 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 2 17 10 18 1 18 12 17 1 @MOLECULE ZINC01997119 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3619 0.0095 C.ar 1 <0> -0.1556 2 C2 1.1699 2.0834 0.0021 C.ar 1 <0> -0.0964 3 C3 2.3856 1.4363 -0.0130 C.ar 1 <0> -0.1384 4 C4 2.4281 0.0453 -0.0209 C.ar 1 <0> 0.1056 5 C5 1.2232 -0.6809 -0.0133 C.ar 1 <0> -0.1006 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0408 7 C7 1.6013 -2.0980 -0.0250 C.2 1 <0> 0.0352 8 C8 2.9450 -2.1460 -0.0384 C.2 1 <0> 0.0454 9 N1 3.4563 -0.8698 -0.0361 N.pl3 1 <0> -0.5876 10 H1 4.4005 -0.6474 -0.0443 H 1 <0> 0.4199 11 O1 0.7524 -3.1634 -0.0221 O.3 1 <0> -0.6893 12 S1 0.3522 -3.6398 -1.4112 S.o2 1 <0> 2.7551 13 O2 -0.8004 -4.5112 -1.2431 O.2 1 <0> -1.0658 14 O3 0.0277 -2.4533 -2.1875 O.2 1 <0> -1.0751 15 O4 1.4962 -4.3518 -1.9594 O.3 1 <0> -1.0850 16 H2 -0.9613 1.8847 0.0259 H 1 <0> 0.1218 17 H3 1.1390 3.1630 0.0078 H 1 <0> 0.1227 18 H4 3.3028 2.0064 -0.0191 H 1 <0> 0.1196 19 H5 -0.9247 -0.5586 0.0083 H 1 <0> 0.1247 20 H6 3.5342 -3.0511 -0.0489 H 1 <0> 0.1845 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 20 1 17 9 10 1 18 11 12 1 19 12 13 2 20 12 14 2 21 12 15 1 @MOLECULE ZINC18205257 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1083 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0804 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1160 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0515 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1158 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0451 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1358 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> 0.3336 9 O1 -3.1946 -3.1172 -1.1269 O.2 1 <0> -0.4335 10 C6 -3.7835 -2.4289 1.0476 C.3 1 <0> 0.0194 11 O2 -5.0478 -2.9967 0.6993 O.3 1 <0> -0.5588 12 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5279 13 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5453 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5431 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7503 16 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1284 17 O7 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1895 18 O8 1.1966 4.2306 1.3521 O.3 1 <0> -1.1875 19 O9 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1672 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0420 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0422 22 H6 -3.3814 -2.9447 1.9196 H 1 <0> 0.0790 23 H7 -3.9114 -1.3712 1.2780 H 1 <0> 0.1045 24 H8 -5.7126 -2.9354 1.3988 H 1 <0> 0.3814 25 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3828 26 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3751 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3617 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 @MOLECULE ZINC34961834 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5771 1.2885 0.1635 C.3 1 <0> -0.1470 2 C2 -0.4697 -0.2180 -0.0815 C.3 1 <0> -0.1071 3 C3 -1.8499 -0.8227 -0.1049 C.2 1 <0> -0.1589 4 C4 -2.2209 -1.5691 -1.1155 C.2 1 <0> -0.1506 5 C5 -1.2214 -1.9518 -2.1765 C.3 1 <0> -0.1279 6 C6 -1.2189 -3.4719 -2.3502 C.3 1 <0> 0.1428 7 H1 -2.2314 -3.8150 -2.5630 H 1 <0> 0.1073 8 C7 -0.3113 -3.8453 -3.4939 C.2 1 <0> -0.1989 9 C8 0.6751 -4.7148 -3.3027 C.2 1 <0> -0.1145 10 C9 1.5610 -5.0793 -4.4191 C.2 1 <0> -0.1494 11 C10 2.6005 -5.8797 -4.2084 C.2 1 <0> -0.1274 12 C11 2.7870 -6.5343 -2.8638 C.3 1 <0> -0.1040 13 C12 2.9061 -8.0487 -3.0461 C.3 1 <0> -0.1140 14 C13 3.0954 -8.7133 -1.6810 C.3 1 <0> -0.1190 15 C14 3.2145 -10.2277 -1.8632 C.3 1 <0> -0.1192 16 C15 3.4039 -10.8923 -0.4982 C.3 1 <0> -0.1205 17 C16 3.5230 -12.4067 -0.6804 C.3 1 <0> -0.0935 18 C17 3.7123 -13.0713 0.6847 C.3 1 <0> -0.1838 19 C18 3.8296 -14.5630 0.5052 C.2 1 <0> 0.4871 20 O1 3.7675 -15.0495 -0.6110 O.co2 1 <0> -0.7001 21 O2 3.9866 -15.2834 1.4763 O.co2 1 <0> -0.7102 22 O3 -0.7498 -4.0879 -1.1492 O.3 1 <0> -0.5537 23 H2 0.4211 1.7259 0.1804 H 1 <0> 0.0551 24 H3 -1.1607 1.7458 -0.6355 H 1 <0> 0.0535 25 H4 -1.0683 1.4669 1.1200 H 1 <0> 0.0542 26 H5 0.0214 -0.3965 -1.0380 H 1 <0> 0.0738 27 H6 0.1138 -0.6753 0.7175 H 1 <0> 0.0693 28 H7 -2.5331 -0.6408 0.7115 H 1 <0> 0.1082 29 H8 -3.2430 -1.9103 -1.1883 H 1 <0> 0.1087 30 H9 -1.4939 -1.4787 -3.1199 H 1 <0> 0.0798 31 H10 -0.2278 -1.6188 -1.8767 H 1 <0> 0.0815 32 H11 -0.4627 -3.4062 -4.4689 H 1 <0> 0.1156 33 H12 0.8264 -5.1539 -2.3277 H 1 <0> 0.1271 34 H13 1.3666 -4.6963 -5.4101 H 1 <0> 0.1110 35 H14 3.3117 -6.0611 -5.0006 H 1 <0> 0.1128 36 H15 3.6945 -6.1521 -2.3964 H 1 <0> 0.0716 37 H16 1.9296 -6.3110 -2.2290 H 1 <0> 0.0748 38 H17 1.9986 -8.4309 -3.5135 H 1 <0> 0.0621 39 H18 3.7635 -8.2720 -3.6809 H 1 <0> 0.0618 40 H19 4.0029 -8.3311 -1.2136 H 1 <0> 0.0594 41 H20 2.2380 -8.4900 -1.0461 H 1 <0> 0.0600 42 H21 2.3070 -10.6099 -2.3306 H 1 <0> 0.0598 43 H22 4.0720 -10.4510 -2.4981 H 1 <0> 0.0595 44 H23 4.3114 -10.5101 -0.0307 H 1 <0> 0.0537 45 H24 2.5465 -10.6690 0.1367 H 1 <0> 0.0541 46 H25 2.6155 -12.7889 -1.1478 H 1 <0> 0.0571 47 H26 4.3804 -12.6300 -1.3152 H 1 <0> 0.0569 48 H27 4.6198 -12.6891 1.1521 H 1 <0> 0.0539 49 H28 2.8549 -12.8481 1.3196 H 1 <0> 0.0541 50 H29 0.1472 -3.8279 -0.8982 H 1 <0> 0.3732 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 2 9 3 28 1 10 4 5 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 1 16 6 8 1 17 6 22 1 18 8 9 2 19 8 32 1 20 9 10 1 21 9 33 1 22 10 11 2 23 10 34 1 24 11 12 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 14 1 30 13 38 1 31 13 39 1 32 14 15 1 33 14 40 1 34 14 41 1 35 15 16 1 36 15 42 1 37 15 43 1 38 16 17 1 39 16 44 1 40 16 45 1 41 17 18 1 42 17 46 1 43 17 47 1 44 18 19 1 45 18 48 1 46 18 49 1 47 19 20 2 48 19 21 1 49 22 50 1 @MOLECULE ZINC19363628 16 15 0 0 0 SMALL USER_CHARGES (2S)-2,3-diaminopropanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0052 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0383 3 H1 -1.7430 1.1585 1.3333 H 1 <0> 0.1584 4 C3 0.0665 1.1846 2.4845 C.2 1 <0> 0.4484 5 O1 0.7815 1.9933 3.0273 O.co2 1 <0> -0.5890 6 O2 -0.0195 -0.0653 2.9662 O.co2 1 <0> -0.6730 7 N1 -0.8547 3.0420 1.2170 N.4 1 <0> -0.6777 8 N2 -0.7232 1.5724 -1.1821 N.4 1 <0> -0.6954 9 H2 1.0193 1.4666 0.0002 H 1 <0> 0.1521 10 H3 0.0023 -0.0141 0.0019 H 1 <0> 0.1741 11 H4 -1.3696 3.3967 2.1220 H 1 <0> 0.4807 12 H5 -1.4353 3.3300 0.3282 H 1 <0> 0.4206 13 H6 -0.2083 1.2176 -2.0871 H 1 <0> 0.4786 14 H7 -0.7381 2.6723 -1.1760 H 1 <0> 0.4363 15 H8 0.1465 3.4946 1.1635 H 1 <0> 0.4646 16 H9 -1.7552 1.1916 -1.1743 H 1 <0> 0.4649 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 15 1 13 8 13 1 14 8 14 1 15 8 16 1 @MOLECULE ZINC08220097 57 58 0 0 0 SMALL USER_CHARGES 7-[6-(3-hydroperoxyoct-1-enyl)-2,3-dioxabicyclo[2.2.1]hept-5-yl]hept-5-enoic acid @ATOM 1 C1 0.5030 11.2576 -8.5647 C.3 1 <0> -0.1536 2 C2 0.5100 9.7483 -8.3136 C.3 1 <0> -0.1249 3 C3 -0.0236 9.4627 -6.9084 C.3 1 <0> -0.1200 4 C4 -0.0166 7.9534 -6.6573 C.3 1 <0> -0.1185 5 C5 -0.5502 7.6677 -5.2521 C.3 1 <0> -0.1347 6 C6 -0.5433 6.1585 -5.0010 C.3 1 <0> 0.1098 7 H1 0.4589 5.7660 -5.1735 H 1 <0> 0.0942 8 C7 -0.9518 5.8843 -3.5766 C.2 1 <0> -0.1560 9 C8 -1.9535 5.0781 -3.3261 C.2 1 <0> -0.1291 10 C9 -2.3620 4.8040 -1.9016 C.3 1 <0> -0.0850 11 H2 -1.7541 5.3878 -1.2105 H 1 <0> 0.0954 12 C10 -3.8758 5.1199 -1.6976 C.3 1 <0> 0.0424 13 H3 -4.2389 6.0448 -2.1459 H 1 <0> 0.1500 14 C11 -4.5253 3.7793 -2.1927 C.3 1 <0> -0.1671 15 C12 -3.6971 2.8623 -1.2245 C.3 1 <0> 0.0366 16 H4 -3.9023 1.7922 -1.2547 H 1 <0> 0.1510 17 C13 -2.2426 3.2948 -1.5854 C.3 1 <0> -0.0962 18 H5 -1.8873 2.7471 -2.4583 H 1 <0> 0.0883 19 C14 -1.3065 3.0695 -0.3962 C.3 1 <0> -0.0909 20 C15 -1.1823 1.5918 -0.1277 C.2 1 <0> -0.1749 21 C16 0.0016 1.0342 -0.0679 C.2 1 <0> -0.1378 22 C17 1.2407 1.8912 -0.1022 C.3 1 <0> -0.1035 23 C18 2.1395 1.5360 1.0839 C.3 1 <0> -0.0920 24 C19 3.3976 2.4061 1.0490 C.3 1 <0> -0.1577 25 C20 4.2829 2.0562 2.2172 C.2 1 <0> 0.4573 26 O1 3.9426 1.1989 2.9977 O.co2 1 <0> -0.6418 27 O2 -3.9609 3.5342 0.0426 O.3 1 <0> -0.1956 28 O3 -4.0752 4.9782 -0.2600 O.3 1 <0> -0.2057 29 O4 -1.4633 5.5233 -5.8911 O.3 1 <0> -0.2092 30 O5 -0.8696 5.1114 -7.1701 O.3 1 <0> -0.4086 31 H6 -0.5158 11.6355 -8.4791 H 1 <0> 0.0525 32 H7 1.1368 11.7514 -7.8281 H 1 <0> 0.0535 33 H8 0.8831 11.4611 -9.5658 H 1 <0> 0.0523 34 H9 1.5288 9.3704 -8.3992 H 1 <0> 0.0606 35 H10 -0.1238 9.2546 -9.0502 H 1 <0> 0.0597 36 H11 -1.0424 9.8406 -6.8228 H 1 <0> 0.0596 37 H12 0.6102 9.9564 -6.1718 H 1 <0> 0.0605 38 H13 1.0022 7.5755 -6.7429 H 1 <0> 0.0600 39 H14 -0.6504 7.4596 -7.3939 H 1 <0> 0.0706 40 H15 -1.5690 8.0456 -5.1665 H 1 <0> 0.0697 41 H16 0.0836 8.1615 -4.5155 H 1 <0> 0.0765 42 H17 -0.4187 6.3525 -2.7623 H 1 <0> 0.1326 43 H18 -2.4865 4.6100 -4.1404 H 1 <0> 0.1197 44 H19 -4.3055 3.5770 -3.2410 H 1 <0> 0.0960 45 H20 -5.5947 3.7381 -1.9857 H 1 <0> 0.0912 46 H21 -1.7127 3.5661 0.4850 H 1 <0> 0.0812 47 H22 -0.3235 3.4812 -0.6246 H 1 <0> 0.0814 48 H23 -2.0693 0.9926 0.0155 H 1 <0> 0.1027 49 H24 0.0897 -0.0399 0.0016 H 1 <0> 0.1065 50 H25 1.7798 1.7134 -1.0327 H 1 <0> 0.0645 51 H26 0.9575 2.9421 -0.0416 H 1 <0> 0.0709 52 H27 1.6004 1.7139 2.0144 H 1 <0> 0.0604 53 H28 2.4228 0.4852 1.0232 H 1 <0> 0.0595 54 H29 3.9367 2.2282 0.1185 H 1 <0> 0.0615 55 H30 3.1144 3.4569 1.1096 H 1 <0> 0.0615 56 H31 -1.4921 4.6815 -7.7723 H 1 <0> 0.3918 57 O6 5.4495 2.6970 2.3908 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 28 1 29 12 14 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 57 1 56 27 28 1 57 29 30 1 58 30 56 1 @MOLECULE ZINC01657745 22 23 0 0 0 SMALL USER_CHARGES 1-methoxyindole-3-carbaldehyde @ATOM 1 C1 -2.5221 -0.0964 0.0128 C.3 1 <0> -0.0103 2 O1 -2.4460 1.3305 0.0196 O.3 1 <0> -0.1400 3 N1 -1.1236 1.8368 0.0168 N.pl3 1 <0> -0.3262 4 C2 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1283 5 C3 1.1032 1.8855 0.0017 C.2 1 <0> -0.2825 6 C4 0.6036 3.2745 0.0133 C.ar 1 <0> -0.0611 7 C5 -0.7968 3.1777 0.0259 C.ar 1 <0> 0.0999 8 C6 -1.5596 4.3409 0.0385 C.ar 1 <0> -0.1071 9 C7 -0.9384 5.5711 0.0385 C.ar 1 <0> -0.1027 10 C8 0.4452 5.6641 0.0265 C.ar 1 <0> -0.1239 11 C9 1.2182 4.5229 0.0139 C.ar 1 <0> -0.0804 12 C10 2.4576 1.4682 -0.0131 C.2 1 <0> 0.4125 13 O2 2.7280 0.2847 -0.0211 O.2 1 <0> -0.4871 14 H1 -3.5677 -0.4045 0.0155 H 1 <0> 0.1295 15 H2 -2.0320 -0.4821 -0.8812 H 1 <0> 0.0692 16 H3 -2.0247 -0.4911 0.8988 H 1 <0> 0.0692 17 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1885 18 H5 -2.6379 4.2799 0.0486 H 1 <0> 0.1272 19 H6 -1.5348 6.4714 0.0482 H 1 <0> 0.1321 20 H7 0.9191 6.6346 0.0270 H 1 <0> 0.1313 21 H8 2.2956 4.5973 0.0041 H 1 <0> 0.1333 22 H9 3.2490 2.2030 -0.0171 H 1 <0> 0.1003 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 7 1 7 3 4 1 8 4 5 2 9 4 17 1 10 5 6 1 11 5 12 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 21 1 22 12 13 2 23 12 22 1 @MOLECULE ZINC03984016 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0007 0.2732 -1.2518 C.3 1 <0> -0.1409 2 C2 -0.1659 -1.2406 -1.1034 C.3 1 <0> -0.0497 3 C3 0.6664 -1.7305 0.0832 C.3 1 <0> -0.1415 4 C4 -1.6181 -1.5667 -0.8672 C.ar 1 <0> -0.1063 5 C5 -2.2741 -1.0470 0.2297 C.ar 1 <0> -0.1166 6 C6 -3.6133 -1.3353 0.4601 C.ar 1 <0> -0.0626 7 C7 -4.2965 -2.1468 -0.4220 C.ar 1 <0> -0.0343 8 C8 -3.6381 -2.6778 -1.5256 C.ar 1 <0> 0.0855 9 C9 -2.2994 -2.3843 -1.7540 C.ar 1 <0> 0.0673 10 O1 -1.6609 -2.9000 -2.8384 O.3 1 <0> -0.4897 11 O2 -4.3099 -3.4852 -2.3895 O.3 1 <0> -0.4798 12 C10 -5.7514 -2.4716 -0.2375 C.3 1 <0> -0.0905 13 C11 -6.0513 -3.9173 -0.6281 C.3 1 <0> -0.0976 14 C12 -7.5567 -4.1658 -0.4886 C.3 1 <0> -0.1373 15 C13 -7.9975 -3.9078 0.9524 C.3 1 <0> -0.1035 16 C14 -7.6694 -2.4651 1.3502 C.3 1 <0> -0.0518 17 C15 -6.1635 -2.2472 1.2165 C.3 1 <0> -0.0420 18 H1 -5.6359 -2.9541 1.8568 H 1 <0> 0.0446 19 C16 -5.7788 -0.8202 1.6082 C.3 1 <0> -0.1495 20 C17 -4.2546 -0.7406 1.6863 C.3 1 <0> -0.0677 21 C18 -8.0957 -2.2233 2.7996 C.3 1 <0> -0.1366 22 C19 -8.4115 -1.4972 0.4264 C.3 1 <0> -0.1989 23 C20 -6.5690 -1.5648 -1.1209 C.2 1 <0> 0.5326 24 O3 -7.2331 -2.0349 -2.0289 O.co2 1 <0> -0.6831 25 O4 -6.5663 -0.3610 -0.9276 O.co2 1 <0> -0.6774 26 H2 1.0496 0.5091 -1.4226 H 1 <0> 0.0528 27 H3 -0.5937 0.6223 -2.0972 H 1 <0> 0.0561 28 H4 -0.3405 0.7668 -0.3413 H 1 <0> 0.0553 29 H5 0.1738 -1.7341 -2.0139 H 1 <0> 0.0801 30 H6 0.3266 -1.2370 0.9938 H 1 <0> 0.0556 31 H7 0.5487 -2.8090 0.1890 H 1 <0> 0.0522 32 H8 1.7167 -1.4947 -0.0876 H 1 <0> 0.0534 33 H9 -1.7397 -0.4087 0.9178 H 1 <0> 0.1179 34 H10 -1.2432 -3.7573 -2.6780 H 1 <0> 0.3792 35 H11 -4.7369 -3.0133 -3.1176 H 1 <0> 0.3913 36 H12 -5.7473 -4.0870 -1.6610 H 1 <0> 0.1047 37 H13 -5.5069 -4.5939 0.0307 H 1 <0> 0.0251 38 H14 -8.0974 -3.4965 -1.1577 H 1 <0> 0.1106 39 H15 -7.7790 -5.1989 -0.7555 H 1 <0> 0.0364 40 H16 -9.0720 -4.0709 1.0367 H 1 <0> 0.0466 41 H17 -7.4756 -4.5945 1.6189 H 1 <0> 0.0416 42 H18 -6.1454 -0.1211 0.8566 H 1 <0> 0.1294 43 H19 -6.2099 -0.5766 2.5792 H 1 <0> 0.0501 44 H20 -3.9133 -1.2845 2.5671 H 1 <0> 0.0595 45 H21 -3.9557 0.3038 1.7748 H 1 <0> 0.0657 46 H22 -7.5608 -2.9105 3.4551 H 1 <0> 0.0429 47 H23 -7.8615 -1.1965 3.0807 H 1 <0> 0.0544 48 H24 -9.1685 -2.3906 2.8955 H 1 <0> 0.0453 49 H25 -9.4345 -1.3694 0.7803 H 1 <0> 0.0187 50 H26 -7.9037 -0.5327 0.4272 H 1 <0> 0.0934 51 H27 -8.4251 -1.8998 -0.5864 H 1 <0> 0.1091 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 33 1 15 6 20 1 16 6 7 ar 17 7 8 ar 18 7 12 1 19 8 9 ar 20 8 11 1 21 9 10 1 22 10 34 1 23 11 35 1 24 12 17 1 25 12 13 1 26 12 23 1 27 13 14 1 28 13 36 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 21 1 38 16 22 1 39 17 18 1 40 17 19 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 24 2 53 23 25 1 @MOLECULE ZINC14616257 58 57 0 0 0 SMALL USER_CHARGES octadecane-1,18-diol @ATOM 1 C1 6.1354 11.7439 0.0065 C.3 1 <0> -0.1206 2 C2 6.2768 10.2205 -0.0030 C.3 1 <0> -0.1206 3 C3 4.8877 9.5792 0.0068 C.3 1 <0> -0.1207 4 C4 5.0292 8.0558 -0.0027 C.3 1 <0> -0.1205 5 C5 3.6401 7.4145 0.0071 C.3 1 <0> -0.1209 6 C6 3.7816 5.8911 -0.0024 C.3 1 <0> -0.1204 7 C7 2.3925 5.2499 0.0074 C.3 1 <0> -0.1196 8 C8 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1178 9 C9 1.1449 3.0852 0.0077 C.3 1 <0> -0.1220 10 C10 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0735 11 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5770 12 C11 7.5244 12.3852 -0.0033 C.3 1 <0> -0.1207 13 C12 7.3830 13.9086 0.0063 C.3 1 <0> -0.1205 14 C13 8.7721 14.5499 -0.0036 C.3 1 <0> -0.1209 15 C14 8.6306 16.0733 0.0060 C.3 1 <0> -0.1204 16 C15 10.0197 16.7145 -0.0038 C.3 1 <0> -0.1196 17 C16 9.8782 18.2380 0.0057 C.3 1 <0> -0.1178 18 C17 11.2673 18.8792 -0.0041 C.3 1 <0> -0.1220 19 C18 11.1258 20.4026 0.0054 C.3 1 <0> 0.0735 20 O2 12.4232 21.0016 -0.0038 O.3 1 <0> -0.5770 21 H1 5.5817 12.0629 -0.8765 H 1 <0> 0.0603 22 H2 5.5986 12.0534 0.9034 H 1 <0> 0.0603 23 H3 6.8305 9.9015 0.8800 H 1 <0> 0.0603 24 H4 6.8135 9.9110 -0.8998 H 1 <0> 0.0603 25 H5 4.3340 9.8982 -0.8762 H 1 <0> 0.0604 26 H6 4.3510 9.8887 0.9037 H 1 <0> 0.0604 27 H7 5.5829 7.7368 0.8803 H 1 <0> 0.0604 28 H8 5.5659 7.7464 -0.8995 H 1 <0> 0.0604 29 H9 3.0864 7.7336 -0.8759 H 1 <0> 0.0608 30 H10 3.1034 7.7240 0.9039 H 1 <0> 0.0608 31 H11 4.3353 5.5721 0.8806 H 1 <0> 0.0610 32 H12 4.3183 5.5817 -0.8992 H 1 <0> 0.0610 33 H13 1.8388 5.5689 -0.8756 H 1 <0> 0.0626 34 H14 1.8558 5.5593 0.9042 H 1 <0> 0.0625 35 H15 3.0877 3.4074 0.8809 H 1 <0> 0.0633 36 H16 3.0707 3.4170 -0.8989 H 1 <0> 0.0633 37 H17 0.5912 3.4042 -0.8753 H 1 <0> 0.0690 38 H18 0.6082 3.3946 0.9045 H 1 <0> 0.0690 39 H19 1.8401 1.2428 0.8812 H 1 <0> 0.0448 40 H20 1.8231 1.2523 -0.8987 H 1 <0> 0.0448 41 H21 0.0021 -0.0041 0.0020 H 1 <0> 0.3805 42 H22 8.0781 12.0662 0.8798 H 1 <0> 0.0604 43 H23 8.0612 12.0757 -0.9001 H 1 <0> 0.0604 44 H24 6.8293 14.2276 -0.8768 H 1 <0> 0.0604 45 H25 6.8463 14.2180 0.9031 H 1 <0> 0.0604 46 H26 9.3258 14.2308 0.8795 H 1 <0> 0.0608 47 H27 9.3088 14.2404 -0.9004 H 1 <0> 0.0608 48 H28 8.0769 16.3923 -0.8771 H 1 <0> 0.0610 49 H29 8.0939 16.3827 0.9028 H 1 <0> 0.0611 50 H30 10.5734 16.3955 0.8792 H 1 <0> 0.0626 51 H31 10.5564 16.4051 -0.9007 H 1 <0> 0.0625 52 H32 9.3245 18.5570 -0.8774 H 1 <0> 0.0633 53 H33 9.3415 18.5474 0.9025 H 1 <0> 0.0633 54 H34 11.8210 18.5602 0.8789 H 1 <0> 0.0690 55 H35 11.8040 18.5698 -0.9010 H 1 <0> 0.0690 56 H36 10.5721 20.7216 -0.8776 H 1 <0> 0.0448 57 H37 10.5891 20.7121 0.9022 H 1 <0> 0.0448 58 H38 12.4101 21.9685 0.0015 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 12 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 1 27 9 37 1 28 9 38 1 29 10 11 1 30 10 39 1 31 10 40 1 32 11 41 1 33 12 13 1 34 12 42 1 35 12 43 1 36 13 14 1 37 13 44 1 38 13 45 1 39 14 15 1 40 14 46 1 41 14 47 1 42 15 16 1 43 15 48 1 44 15 49 1 45 16 17 1 46 16 50 1 47 16 51 1 48 17 18 1 49 17 52 1 50 17 53 1 51 18 19 1 52 18 54 1 53 18 55 1 54 19 20 1 55 19 56 1 56 19 57 1 57 20 58 1 @MOLECULE ZINC00895969 12 11 0 0 0 SMALL USER_CHARGES propan-1-ol @ATOM 1 C1 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1514 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.1276 3 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0728 4 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5775 5 H1 2.4332 4.8118 0.0047 H 1 <0> 0.0621 6 H2 3.0877 3.4074 0.8809 H 1 <0> 0.0563 7 H3 3.0707 3.4170 -0.8989 H 1 <0> 0.0563 8 H4 0.5912 3.4042 -0.8753 H 1 <0> 0.0689 9 H5 0.6082 3.3946 0.9045 H 1 <0> 0.0689 10 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0452 11 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0452 12 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 @MOLECULE ZINC03869180 51 54 0 0 0 SMALL USER_CHARGES 17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.7319 2.1547 1.4729 C.3 1 <0> -0.1641 2 C2 1.3041 2.2037 0.0014 C.3 1 <0> -0.0428 3 C3 2.4693 1.5969 -0.7249 C.3 1 <0> -0.0987 4 C4 2.3231 0.1241 -1.0683 C.3 1 <0> -0.1597 5 C5 1.4203 -0.5216 -0.0328 C.2 1 <0> 0.3660 6 O1 1.8096 -1.3916 0.7112 O.2 1 <0> -0.4543 7 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1578 8 C7 -0.0186 1.5176 0.0104 C.3 1 <0> -0.0607 9 H1 -0.4458 1.7712 0.9871 H 1 <0> 0.0635 10 C8 -1.0590 1.9977 -0.9874 C.3 1 <0> -0.1147 11 C9 -1.0904 3.5189 -1.1416 C.3 1 <0> -0.1092 12 C10 0.3315 3.9428 -1.4934 C.3 1 <0> -0.0717 13 H2 0.6943 3.2472 -2.2791 H 1 <0> 0.0652 14 C11 1.2048 3.7010 -0.2550 C.3 1 <0> -0.0680 15 H3 0.7059 4.1252 0.6134 H 1 <0> 0.0744 16 C12 2.5422 4.3994 -0.4396 C.3 1 <0> -0.1064 17 C13 2.3396 5.9247 -0.3440 C.3 1 <0> -0.1029 18 C14 1.0107 6.3235 -0.9215 C.3 1 <0> -0.0449 19 C15 0.5073 5.3393 -1.9921 C.3 1 <0> -0.0708 20 H4 1.2596 5.3157 -2.8103 H 1 <0> 0.0748 21 C16 -0.7253 6.0575 -2.5541 C.3 1 <0> -0.1132 22 C17 -0.3481 7.5623 -2.4813 C.3 1 <0> -0.1575 23 C18 1.0310 7.6228 -1.7629 C.3 1 <0> 0.0995 24 H5 1.1022 8.4911 -1.1165 H 1 <0> 0.0597 25 O2 2.0969 7.5848 -2.7094 O.3 1 <0> -0.5570 26 C19 -0.0185 6.5218 0.1945 C.3 1 <0> -0.1482 27 H6 1.8021 1.1162 1.7965 H 1 <0> 0.0489 28 H7 2.7031 2.6367 1.5851 H 1 <0> 0.0593 29 H8 0.9947 2.6764 2.0832 H 1 <0> 0.0554 30 H9 3.3620 1.7152 -0.1076 H 1 <0> 0.0715 31 H10 2.6240 2.1464 -1.6543 H 1 <0> 0.0741 32 H11 3.2229 -0.3120 -1.0558 H 1 <0> 0.0778 33 H12 1.8866 0.0142 -2.0609 H 1 <0> 0.0958 34 H13 -0.4539 -0.3366 0.8276 H 1 <0> 0.0783 35 H14 -0.5349 -0.3608 -0.8806 H 1 <0> 0.1022 36 H15 -0.8393 1.5550 -1.9609 H 1 <0> 0.0607 37 H16 -2.0418 1.6563 -0.6638 H 1 <0> 0.0635 38 H17 -1.4115 3.9757 -0.2092 H 1 <0> 0.0646 39 H18 -1.7730 3.7852 -1.9469 H 1 <0> 0.0680 40 H19 3.2533 4.0801 0.3191 H 1 <0> 0.0637 41 H20 2.9473 4.1569 -1.4263 H 1 <0> 0.0627 42 H21 3.1497 6.4306 -0.8814 H 1 <0> 0.0718 43 H22 2.3909 6.2303 0.7080 H 1 <0> 0.0576 44 H23 -0.8885 5.7636 -3.5902 H 1 <0> 0.0616 45 H24 -1.6057 5.8527 -1.9554 H 1 <0> 0.0692 46 H25 -0.2627 7.9719 -3.4873 H 1 <0> 0.0657 47 H26 -1.0972 8.1134 -1.9162 H 1 <0> 0.0711 48 H27 2.0993 8.3272 -3.3290 H 1 <0> 0.3764 49 H28 -0.2210 5.5652 0.6762 H 1 <0> 0.0660 50 H29 0.3742 7.2233 0.9306 H 1 <0> 0.0540 51 H30 -0.9415 6.9181 -0.2287 H 1 <0> 0.0597 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 23 1 39 18 19 1 40 18 26 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 24 1 50 23 25 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC03869181 51 54 0 0 0 SMALL USER_CHARGES 17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.7539 -0.6804 1.6580 C.3 1 <0> -0.1444 2 C2 -1.9940 0.8186 1.5158 C.3 1 <0> -0.0467 3 C3 -2.6680 1.3575 2.7849 C.3 1 <0> -0.1081 4 C4 -4.0223 0.6870 3.0096 C.3 1 <0> -0.1621 5 C5 -4.8578 0.8010 1.7559 C.2 1 <0> 0.3593 6 O1 -6.0006 1.1910 1.8050 O.2 1 <0> -0.4581 7 C6 -4.2302 0.4174 0.4344 C.3 1 <0> -0.1581 8 C7 -2.8881 1.1401 0.3102 C.3 1 <0> -0.0694 9 H1 -3.0827 2.2249 0.3157 H 1 <0> 0.0698 10 C8 -2.2247 0.7877 -1.0159 C.3 1 <0> -0.1141 11 C9 -0.8819 1.5241 -1.1657 C.3 1 <0> -0.1097 12 C10 -0.0129 1.1017 0.0081 C.3 1 <0> -0.0725 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0657 14 C11 -0.6827 1.5690 1.3066 C.3 1 <0> -0.0743 15 H3 -0.9602 2.6259 1.1936 H 1 <0> 0.0698 16 C12 0.3202 1.4714 2.4436 C.3 1 <0> -0.1075 17 C13 1.3376 2.6204 2.2809 C.3 1 <0> -0.1032 18 C14 1.6783 2.8076 0.8227 C.3 1 <0> -0.0459 19 C15 1.4175 1.5338 -0.0032 C.3 1 <0> -0.0694 20 H4 2.0275 0.7124 0.4231 H 1 <0> 0.0744 21 C16 2.0290 1.9014 -1.3638 C.3 1 <0> -0.1149 22 C17 3.3080 2.6933 -0.9769 C.3 1 <0> -0.1580 23 C18 3.1750 3.0374 0.5285 C.3 1 <0> 0.1017 24 H5 3.4338 4.0739 0.7103 H 1 <0> 0.0578 25 O2 3.9737 2.1542 1.3115 O.3 1 <0> -0.5583 26 C19 0.9228 4.0133 0.2547 C.3 1 <0> -0.1484 27 H6 -1.1068 -0.8650 2.5154 H 1 <0> 0.0602 28 H7 -2.7068 -1.1886 1.8059 H 1 <0> 0.0549 29 H8 -1.2766 -1.0593 0.7543 H 1 <0> 0.0619 30 H9 -2.0229 1.1626 3.6436 H 1 <0> 0.0790 31 H10 -2.8078 2.4352 2.6821 H 1 <0> 0.0666 32 H11 -3.8834 -0.2770 3.2366 H 1 <0> 0.0917 33 H12 -4.5416 1.1946 3.8312 H 1 <0> 0.0881 34 H13 -4.0992 -0.5735 0.4028 H 1 <0> 0.0921 35 H14 -4.8894 0.7387 -0.3784 H 1 <0> 0.0878 36 H15 -2.0537 -0.2839 -1.0792 H 1 <0> 0.0659 37 H16 -2.8790 1.0906 -1.8363 H 1 <0> 0.0629 38 H17 -1.0545 2.5971 -1.1468 H 1 <0> 0.0646 39 H18 -0.4115 1.2338 -2.1036 H 1 <0> 0.0666 40 H19 0.8422 0.5147 2.4032 H 1 <0> 0.0636 41 H20 -0.1871 1.5692 3.4037 H 1 <0> 0.0640 42 H21 2.2372 2.3914 2.8557 H 1 <0> 0.0736 43 H22 0.8988 3.5435 2.6759 H 1 <0> 0.0573 44 H23 2.2970 0.9976 -1.9160 H 1 <0> 0.0616 45 H24 1.3530 2.5134 -1.9543 H 1 <0> 0.0702 46 H25 4.1904 2.0757 -1.1405 H 1 <0> 0.0687 47 H26 3.3733 3.6072 -1.5657 H 1 <0> 0.0681 48 H27 4.9198 2.2029 1.1173 H 1 <0> 0.3759 49 H28 -0.1479 3.8094 0.2661 H 1 <0> 0.0668 50 H29 1.1317 4.8928 0.8637 H 1 <0> 0.0542 51 H30 1.2471 4.1955 -0.7699 H 1 <0> 0.0581 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 23 1 39 18 19 1 40 18 26 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 24 1 50 23 25 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC03869182 51 54 0 0 0 SMALL USER_CHARGES 17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 0.8857 7.8285 -1.6731 C.3 1 <0> -0.1484 2 C2 0.1664 6.6107 -2.2583 C.3 1 <0> -0.0550 3 C3 -1.3404 6.8347 -2.1901 C.3 1 <0> -0.1045 4 C4 -1.7080 8.1125 -2.9543 C.3 1 <0> -0.1627 5 C5 -1.0916 8.1023 -4.3306 C.2 1 <0> 0.3572 6 O1 -1.7511 8.4237 -5.2937 O.2 1 <0> -0.4615 7 C6 0.3559 7.6916 -4.5080 C.3 1 <0> -0.1551 8 C7 0.5752 6.4051 -3.7178 C.3 1 <0> -0.0742 9 H1 -0.0840 5.6369 -4.1524 H 1 <0> 0.0734 10 C8 2.0080 5.8983 -3.8091 C.3 1 <0> -0.1127 11 C9 2.0533 4.4588 -3.2737 C.3 1 <0> -0.1110 12 C10 0.8260 4.2104 -2.4039 C.3 1 <0> -0.0687 13 H2 -0.0509 4.1661 -3.0764 H 1 <0> 0.0637 14 C11 0.6053 5.3883 -1.4507 C.3 1 <0> -0.0685 15 H3 1.5410 5.6587 -0.9697 H 1 <0> 0.0806 16 C12 -0.4335 5.0136 -0.3998 C.3 1 <0> -0.1085 17 C13 0.0884 3.9092 0.5292 C.3 1 <0> -0.1043 18 C14 1.1705 3.1010 -0.1421 C.3 1 <0> -0.0435 19 C15 0.8761 2.9198 -1.6443 C.3 1 <0> -0.0735 20 H4 -0.1164 2.4320 -1.7429 H 1 <0> 0.0733 21 C16 1.9200 1.8832 -2.0682 C.3 1 <0> -0.1146 22 C17 2.0608 0.9613 -0.8284 C.3 1 <0> -0.1573 23 C18 1.2041 1.6122 0.2920 C.3 1 <0> 0.0983 24 H5 1.6854 1.5157 1.2602 H 1 <0> 0.0588 25 O2 -0.1124 1.0653 0.3052 O.3 1 <0> -0.5573 26 C19 2.5590 3.6874 0.1289 C.3 1 <0> -0.1453 27 H6 1.9635 7.6862 -1.7516 H 1 <0> 0.0595 28 H7 0.5960 8.7220 -2.2261 H 1 <0> 0.0551 29 H8 0.6099 7.9445 -0.6250 H 1 <0> 0.0587 30 H9 -1.8587 5.9806 -2.6328 H 1 <0> 0.0685 31 H10 -1.6511 6.9361 -1.1469 H 1 <0> 0.0807 32 H11 -1.3757 8.9096 -2.4502 H 1 <0> 0.0921 33 H12 -2.8000 8.1590 -3.0588 H 1 <0> 0.0885 34 H13 0.9527 8.4230 -4.1781 H 1 <0> 0.0929 35 H14 0.5408 7.4934 -5.5719 H 1 <0> 0.0885 36 H15 2.3264 5.8982 -4.8551 H 1 <0> 0.0634 37 H16 2.6795 6.5263 -3.2305 H 1 <0> 0.0677 38 H17 2.9595 4.3252 -2.6870 H 1 <0> 0.0654 39 H18 2.0531 3.7647 -4.1133 H 1 <0> 0.0623 40 H19 -0.6778 5.8960 0.1995 H 1 <0> 0.0615 41 H20 -1.3446 4.6678 -0.8947 H 1 <0> 0.0620 42 H21 0.4856 4.3663 1.4456 H 1 <0> 0.0556 43 H22 -0.7450 3.2574 0.8176 H 1 <0> 0.0734 44 H23 2.8682 2.3557 -2.3017 H 1 <0> 0.0699 45 H24 1.5552 1.3106 -2.9200 H 1 <0> 0.0616 46 H25 3.1027 0.9000 -0.5215 H 1 <0> 0.0705 47 H26 1.6774 -0.0320 -1.0606 H 1 <0> 0.0660 48 H27 -0.1417 0.1149 0.4814 H 1 <0> 0.3763 49 H28 3.2860 3.2228 -0.5372 H 1 <0> 0.0602 50 H29 2.5400 4.7629 -0.0476 H 1 <0> 0.0665 51 H30 2.8394 3.4941 1.1643 H 1 <0> 0.0544 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 23 1 39 18 19 1 40 18 26 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 24 1 50 23 25 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC03869183 51 54 0 0 0 SMALL USER_CHARGES 17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -6.1655 4.0831 -0.7669 C.3 1 <0> -0.1512 2 C2 -4.8609 4.7101 -1.2486 C.3 1 <0> -0.0318 3 C3 -4.8649 6.1668 -0.7945 C.3 1 <0> -0.1079 4 C4 -5.8243 7.0710 -1.5255 C.3 1 <0> -0.1593 5 C5 -5.8136 6.8171 -3.0011 C.2 1 <0> 0.3659 6 O1 -5.8801 7.7504 -3.7627 O.2 1 <0> -0.4636 7 C6 -5.7234 5.4307 -3.5462 C.3 1 <0> -0.1521 8 C7 -4.8151 4.5340 -2.7308 C.3 1 <0> -0.0748 9 H1 -5.3540 3.5885 -2.8342 H 1 <0> 0.0519 10 C8 -3.5421 4.1986 -3.4564 C.3 1 <0> -0.1077 11 C9 -2.3943 3.7767 -2.5396 C.3 1 <0> -0.1122 12 C10 -3.0612 2.9856 -1.4049 C.3 1 <0> -0.0691 13 H2 -3.8645 2.3637 -1.8376 H 1 <0> 0.0701 14 C11 -3.6953 4.0549 -0.5008 C.3 1 <0> -0.0714 15 H3 -2.9677 4.8507 -0.3156 H 1 <0> 0.0788 16 C12 -4.0958 3.4168 0.8233 C.3 1 <0> -0.1061 17 C13 -2.8476 3.0041 1.6231 C.3 1 <0> -0.1068 18 C14 -1.6713 2.7351 0.7071 C.3 1 <0> -0.0428 19 C15 -2.1448 2.1167 -0.6235 C.3 1 <0> -0.0737 20 H4 -2.7093 1.1972 -0.3722 H 1 <0> 0.0691 21 C16 -0.8415 1.6434 -1.2625 C.3 1 <0> -0.1119 22 C17 -0.0349 1.0914 -0.0555 C.3 1 <0> -0.1571 23 C18 -0.7586 1.5877 1.2206 C.3 1 <0> 0.0988 24 H5 -0.0478 1.9794 1.9399 H 1 <0> 0.0574 25 O2 -1.5460 0.5420 1.7822 O.3 1 <0> -0.5581 26 C19 -0.7972 3.9809 0.5184 C.3 1 <0> -0.1443 27 H6 -6.2739 4.2482 0.3051 H 1 <0> 0.0636 28 H7 -7.0041 4.5408 -1.2916 H 1 <0> 0.0514 29 H8 -6.1507 3.0123 -0.9698 H 1 <0> 0.0574 30 H9 -5.1036 6.1943 0.2696 H 1 <0> 0.0729 31 H10 -3.8553 6.5653 -0.9207 H 1 <0> 0.0633 32 H11 -6.7525 6.9147 -1.1880 H 1 <0> 0.0886 33 H12 -5.5367 8.1105 -1.3459 H 1 <0> 0.0920 34 H13 -6.6314 5.0118 -3.5437 H 1 <0> 0.0890 35 H14 -5.3539 5.4754 -4.5687 H 1 <0> 0.0945 36 H15 -3.7452 3.3776 -4.1486 H 1 <0> 0.0625 37 H16 -3.2253 5.0642 -4.0380 H 1 <0> 0.0575 38 H17 -1.6919 3.1469 -3.0851 H 1 <0> 0.0686 39 H18 -1.8867 4.6575 -2.1474 H 1 <0> 0.0667 40 H19 -4.6995 2.5203 0.6502 H 1 <0> 0.0624 41 H20 -4.6721 4.1263 1.4252 H 1 <0> 0.0616 42 H21 -3.0839 2.1145 2.2179 H 1 <0> 0.0766 43 H22 -2.5915 3.8105 2.3242 H 1 <0> 0.0541 44 H23 -0.3175 2.4717 -1.7366 H 1 <0> 0.0693 45 H24 -1.0402 0.8539 -1.9878 H 1 <0> 0.0632 46 H25 -0.0242 0.0021 -0.0791 H 1 <0> 0.0687 47 H26 0.9842 1.4755 -0.0800 H 1 <0> 0.0683 48 H27 -1.0343 -0.2306 2.0586 H 1 <0> 0.3760 49 H28 -1.3187 4.6981 -0.1155 H 1 <0> 0.0680 50 H29 -0.5953 4.4335 1.4892 H 1 <0> 0.0557 51 H30 0.1438 3.6966 0.0474 H 1 <0> 0.0576 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 23 1 39 18 19 1 40 18 26 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 24 1 50 23 25 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC08860440 52 51 0 0 0 SMALL USER_CHARGES 5-hydroxyicosa-6,8,11,14,17-pentaenoic acid @ATOM 1 C1 0.3481 0.8086 -1.5864 C.3 1 <0> -0.1474 2 C2 0.7729 0.1412 -0.2768 C.3 1 <0> -0.1071 3 C3 0.1991 0.9077 0.8869 C.2 1 <0> -0.1630 4 C4 -0.4893 0.2809 1.8085 C.2 1 <0> -0.1504 5 C5 -0.5746 -1.2236 1.7927 C.3 1 <0> -0.0835 6 C6 -0.1553 -1.7647 3.1352 C.2 1 <0> -0.1557 7 C7 -0.9342 -2.5998 3.7771 C.2 1 <0> -0.1475 8 C8 -2.1706 -3.1428 3.1081 C.3 1 <0> -0.0847 9 C9 -2.1566 -4.6483 3.1725 C.2 1 <0> -0.1552 10 C10 -3.1880 -5.2927 3.6597 C.2 1 <0> -0.1467 11 C11 -4.4537 -4.5461 3.9938 C.3 1 <0> -0.0847 12 C12 -5.6225 -5.2080 3.3106 C.2 1 <0> -0.1405 13 C13 -6.6745 -5.5978 4.0226 C.2 1 <0> -0.1289 14 C14 -6.7651 -5.2534 5.4500 C.2 1 <0> -0.1288 15 C15 -7.8562 -5.5661 6.1409 C.2 1 <0> -0.1682 16 C16 -7.9491 -5.2132 7.6030 C.3 1 <0> 0.1340 17 H1 -7.0336 -4.7101 7.9142 H 1 <0> 0.1004 18 C17 -9.1436 -4.2843 7.8286 C.3 1 <0> -0.1470 19 C18 -9.1651 -3.8264 9.2884 C.3 1 <0> -0.0947 20 C19 -10.3597 -2.8974 9.5140 C.3 1 <0> -0.1580 21 C20 -10.3809 -2.4465 10.9518 C.2 1 <0> 0.4570 22 O1 -9.5280 -2.8289 11.7175 O.co2 1 <0> -0.6404 23 O2 -8.1216 -6.4060 8.3708 O.3 1 <0> -0.5527 24 H2 0.7632 0.2542 -2.4281 H 1 <0> 0.0549 25 H3 -0.7397 0.8136 -1.6555 H 1 <0> 0.0549 26 H4 0.7183 1.8336 -1.6085 H 1 <0> 0.0538 27 H5 0.4028 -0.8838 -0.2547 H 1 <0> 0.0756 28 H6 1.8607 0.1362 -0.2077 H 1 <0> 0.0677 29 H7 0.3554 1.9738 0.9610 H 1 <0> 0.1085 30 H8 -0.9956 0.8424 2.5797 H 1 <0> 0.1097 31 H9 -1.6002 -1.5271 1.5828 H 1 <0> 0.0839 32 H10 0.0861 -1.6168 1.0200 H 1 <0> 0.0828 33 H11 0.7873 -1.4639 3.5682 H 1 <0> 0.1091 34 H12 -0.6902 -2.8993 4.7856 H 1 <0> 0.1110 35 H13 -3.0560 -2.7654 3.6198 H 1 <0> 0.0854 36 H14 -2.1897 -2.8238 2.0660 H 1 <0> 0.0826 37 H15 -1.2964 -5.1961 2.8171 H 1 <0> 0.1090 38 H16 -3.1311 -6.3589 3.8218 H 1 <0> 0.1104 39 H17 -4.6088 -4.5585 5.0727 H 1 <0> 0.0844 40 H18 -4.3686 -3.5150 3.6508 H 1 <0> 0.0851 41 H19 -5.6052 -5.3654 2.2423 H 1 <0> 0.1121 42 H20 -7.4629 -6.1676 3.5534 H 1 <0> 0.1133 43 H21 -5.9448 -4.7464 5.9363 H 1 <0> 0.1193 44 H22 -8.6765 -6.0730 5.6545 H 1 <0> 0.1117 45 H23 -9.0563 -3.4152 7.1765 H 1 <0> 0.0674 46 H24 -10.0667 -4.8176 7.6015 H 1 <0> 0.0619 47 H25 -9.2525 -4.6955 9.9405 H 1 <0> 0.0672 48 H26 -8.2421 -3.2931 9.5155 H 1 <0> 0.0590 49 H27 -10.2724 -2.0284 8.8619 H 1 <0> 0.0606 50 H28 -11.2827 -3.4308 9.2868 H 1 <0> 0.0608 51 H29 -8.9183 -6.9062 8.1468 H 1 <0> 0.3719 52 O3 -11.3472 -1.6200 11.3818 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 29 1 10 4 5 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 2 16 6 33 1 17 7 8 1 18 7 34 1 19 8 9 1 20 8 35 1 21 8 36 1 22 9 10 2 23 9 37 1 24 10 11 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 2 30 12 41 1 31 13 14 1 32 13 42 1 33 14 15 2 34 14 43 1 35 15 16 1 36 15 44 1 37 16 17 1 38 16 18 1 39 16 23 1 40 18 19 1 41 18 45 1 42 18 46 1 43 19 20 1 44 19 47 1 45 19 48 1 46 20 21 1 47 20 49 1 48 20 50 1 49 21 22 2 50 21 52 1 51 23 51 1 @MOLECULE ZINC08219830 55 54 0 0 0 SMALL USER_CHARGES 5-hydroperoxyicosa-6,8,11,14-tetraenoic acid @ATOM 1 C1 -8.4928 -1.5008 -10.2216 C.3 1 <0> -0.1538 2 C2 -7.0506 -2.0084 -10.1619 C.3 1 <0> -0.1262 3 C3 -6.8720 -2.8927 -8.9262 C.3 1 <0> -0.1211 4 C4 -5.4298 -3.4003 -8.8666 C.3 1 <0> -0.1147 5 C5 -5.2512 -4.2847 -7.6309 C.3 1 <0> -0.1014 6 C6 -3.8307 -4.7847 -7.5722 C.2 1 <0> -0.1629 7 C7 -3.1212 -4.6152 -6.4841 C.2 1 <0> -0.1485 8 C8 -3.7727 -4.0789 -5.2355 C.3 1 <0> -0.0842 9 C9 -3.4863 -5.0051 -4.0818 C.2 1 <0> -0.1560 10 C10 -2.9615 -4.5336 -2.9780 C.2 1 <0> -0.1460 11 C11 -2.7882 -3.0471 -2.8011 C.3 1 <0> -0.0848 12 C12 -3.4128 -2.6201 -1.4978 C.2 1 <0> -0.1404 13 C13 -2.6945 -1.9458 -0.6063 C.2 1 <0> -0.1289 14 C14 -1.3391 -1.4874 -0.9487 C.2 1 <0> -0.1292 15 C15 -0.6548 -0.7379 -0.0912 C.2 1 <0> -0.1392 16 C16 0.7335 -0.2684 -0.4420 C.3 1 <0> 0.1084 17 H1 1.4530 -0.7188 0.2418 H 1 <0> 0.0938 18 C17 0.8018 1.2555 -0.3230 C.3 1 <0> -0.1352 19 C18 2.2402 1.7214 -0.5571 C.3 1 <0> -0.0953 20 C19 2.3085 3.2452 -0.4381 C.3 1 <0> -0.1575 21 C20 3.7252 3.7041 -0.6687 C.2 1 <0> 0.4576 22 O1 4.5915 2.8954 -0.9041 O.co2 1 <0> -0.6402 23 O2 1.0430 -0.6558 -1.7822 O.3 1 <0> -0.2157 24 O3 2.4720 -0.9013 -2.0183 O.3 1 <0> -0.3962 25 H2 -8.6201 -0.8707 -11.1019 H 1 <0> 0.0529 26 H3 -9.1745 -2.3492 -10.2803 H 1 <0> 0.0525 27 H4 -8.7111 -0.9207 -9.3249 H 1 <0> 0.0537 28 H5 -6.3689 -1.1599 -10.1031 H 1 <0> 0.0615 29 H6 -6.8323 -2.5885 -11.0585 H 1 <0> 0.0599 30 H7 -7.5537 -3.7412 -8.9850 H 1 <0> 0.0603 31 H8 -7.0903 -2.3126 -8.0296 H 1 <0> 0.0616 32 H9 -4.7481 -2.5519 -8.8078 H 1 <0> 0.0631 33 H10 -5.2115 -3.9804 -9.7632 H 1 <0> 0.0608 34 H11 -5.9329 -5.1331 -7.6897 H 1 <0> 0.0670 35 H12 -5.4695 -3.7046 -6.7343 H 1 <0> 0.0759 36 H13 -3.3977 -5.2826 -8.4271 H 1 <0> 0.1079 37 H14 -2.0693 -4.8600 -6.4818 H 1 <0> 0.1092 38 H15 -4.8498 -4.0110 -5.3882 H 1 <0> 0.0826 39 H16 -3.3740 -3.0888 -5.0142 H 1 <0> 0.0850 40 H17 -3.7136 -6.0576 -4.1650 H 1 <0> 0.1084 41 H18 -2.6532 -5.2102 -2.1947 H 1 <0> 0.1100 42 H19 -3.2735 -2.5241 -3.6251 H 1 <0> 0.0846 43 H20 -1.7257 -2.8038 -2.7918 H 1 <0> 0.0858 44 H21 -4.4443 -2.8622 -1.2884 H 1 <0> 0.1120 45 H22 -3.1056 -1.7343 0.3697 H 1 <0> 0.1140 46 H23 -0.9004 -1.7601 -1.8972 H 1 <0> 0.1265 47 H24 -1.0936 -0.4652 0.8573 H 1 <0> 0.1301 48 H25 0.1475 1.7078 -1.0682 H 1 <0> 0.0660 49 H26 0.4800 1.5569 0.6739 H 1 <0> 0.0702 50 H27 2.8945 1.2691 0.1882 H 1 <0> 0.0569 51 H28 2.5620 1.4200 -1.5540 H 1 <0> 0.0705 52 H29 1.6542 3.6975 -1.1834 H 1 <0> 0.0607 53 H30 1.9866 3.5466 0.5587 H 1 <0> 0.0600 54 H31 2.6814 -1.1635 -2.9252 H 1 <0> 0.3892 55 O4 4.0248 5.0114 -0.6126 O.co2 1 <0> -0.7809 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 2 36 14 46 1 37 15 16 1 38 15 47 1 39 16 17 1 40 16 18 1 41 16 23 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 55 1 53 23 24 1 54 24 54 1 @MOLECULE ZINC08220100 55 54 0 0 0 SMALL USER_CHARGES 12-hydroperoxyicosa-5,8,10,14-tetraenoic acid @ATOM 1 C1 -0.5725 0.8752 -3.2169 C.3 1 <0> -0.1543 2 C2 0.1233 0.4397 -1.9258 C.3 1 <0> -0.1247 3 C3 -0.5117 1.1615 -0.7356 C.3 1 <0> -0.1227 4 C4 0.1842 0.7260 0.5555 C.3 1 <0> -0.1128 5 C5 -0.4509 1.4478 1.7456 C.3 1 <0> -0.1013 6 C6 0.2345 1.0188 3.0173 C.2 1 <0> -0.1528 7 C7 0.7073 1.9197 3.8426 C.2 1 <0> -0.1500 8 C8 0.4312 3.3814 3.6013 C.3 1 <0> -0.1175 9 C9 -0.1777 4.0002 4.8611 C.3 1 <0> 0.1185 10 H1 0.4803 3.8166 5.7105 H 1 <0> 0.0903 11 C10 -0.3401 5.4853 4.6633 C.2 1 <0> -0.1714 12 C11 -1.5295 6.0522 4.8346 C.2 1 <0> -0.1004 13 C12 -1.6880 7.5020 4.6415 C.2 1 <0> -0.1547 14 C13 -2.8930 8.0556 4.7259 C.2 1 <0> -0.1121 15 C14 -4.0729 7.2287 5.1676 C.3 1 <0> -0.0858 16 C15 -4.7483 7.9007 6.3352 C.2 1 <0> -0.1726 17 C16 -6.0353 8.1424 6.2969 C.2 1 <0> -0.1360 18 C17 -6.8710 7.5977 5.1674 C.3 1 <0> -0.1054 19 C18 -8.0603 6.8240 5.7401 C.3 1 <0> -0.0919 20 C19 -8.9088 6.2709 4.5934 C.3 1 <0> -0.1583 21 C20 -10.0802 5.5088 5.1575 C.2 1 <0> 0.4574 22 O1 -10.2218 5.4174 6.3539 O.co2 1 <0> -0.6421 23 O2 -1.4550 3.4105 5.1119 O.3 1 <0> -0.2052 24 O3 -1.4044 2.2157 5.9650 O.3 1 <0> -0.4083 25 H2 -1.6315 0.6228 -3.1618 H 1 <0> 0.0544 26 H3 -0.4618 1.9521 -3.3439 H 1 <0> 0.0535 27 H4 -0.1201 0.3609 -4.0648 H 1 <0> 0.0520 28 H5 1.1823 0.6920 -1.9809 H 1 <0> 0.0591 29 H6 0.0126 -0.6372 -1.7988 H 1 <0> 0.0598 30 H7 -1.5707 0.9091 -0.6806 H 1 <0> 0.0627 31 H8 -0.4010 2.2384 -0.8626 H 1 <0> 0.0612 32 H9 0.0734 -0.3509 0.6824 H 1 <0> 0.0603 33 H10 1.2431 0.9783 0.5004 H 1 <0> 0.0599 34 H11 -0.3402 2.5247 1.6187 H 1 <0> 0.0747 35 H12 -1.5099 1.1955 1.8007 H 1 <0> 0.0697 36 H13 0.3359 -0.0313 3.2483 H 1 <0> 0.1061 37 H14 1.2950 1.6148 4.6959 H 1 <0> 0.1054 38 H15 1.3633 3.8922 3.3596 H 1 <0> 0.0807 39 H16 -0.2668 3.4870 2.7708 H 1 <0> 0.0866 40 H17 0.5103 6.0888 4.3822 H 1 <0> 0.1295 41 H18 -2.3799 5.4487 5.1157 H 1 <0> 0.1281 42 H19 -0.8251 8.1163 4.4310 H 1 <0> 0.1133 43 H20 -3.0267 9.0982 4.4781 H 1 <0> 0.1141 44 H21 -4.7800 7.1352 4.3434 H 1 <0> 0.0906 45 H22 -3.7306 6.2380 5.4668 H 1 <0> 0.0805 46 H23 -4.1714 8.1829 7.2035 H 1 <0> 0.1056 47 H24 -6.4973 8.7322 7.0749 H 1 <0> 0.1086 48 H25 -7.2352 8.4222 4.5545 H 1 <0> 0.0663 49 H26 -6.2642 6.9304 4.5554 H 1 <0> 0.0712 50 H27 -7.6961 5.9995 6.3531 H 1 <0> 0.0603 51 H28 -8.6671 7.4913 6.3521 H 1 <0> 0.0601 52 H29 -9.2730 7.0954 3.9804 H 1 <0> 0.0621 53 H30 -8.3019 5.6036 3.9814 H 1 <0> 0.0618 54 H31 -2.2687 1.8167 6.1347 H 1 <0> 0.3947 55 O4 -10.9662 4.9316 4.3308 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 11 1 26 9 23 1 27 11 12 2 28 11 40 1 29 12 13 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 55 1 53 23 24 1 54 24 54 1 @MOLECULE ZINC08220105 55 54 0 0 0 SMALL USER_CHARGES 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid @ATOM 1 C1 -1.1749 1.2238 2.7502 C.3 1 <0> -0.1538 2 C2 -1.9162 1.5963 1.4646 C.3 1 <0> -0.1248 3 C3 -1.0396 1.2631 0.2557 C.3 1 <0> -0.1203 4 C4 -1.7808 1.6355 -1.0299 C.3 1 <0> -0.1183 5 C5 -0.9042 1.3024 -2.2388 C.3 1 <0> -0.1358 6 C6 -1.6455 1.6748 -3.5244 C.3 1 <0> 0.1119 7 H1 -1.9456 2.7217 -3.4805 H 1 <0> 0.0912 8 C7 -0.7370 1.4619 -4.7078 C.2 1 <0> -0.1673 9 C8 -1.1261 0.6846 -5.7127 C.2 1 <0> -0.1043 10 C9 -0.2392 0.4767 -6.8679 C.2 1 <0> -0.1505 11 C10 -0.5897 -0.3691 -7.8308 C.2 1 <0> -0.1171 12 C11 -1.9582 -1.0002 -7.8182 C.3 1 <0> -0.0864 13 C12 -2.6449 -0.7369 -9.1336 C.2 1 <0> -0.1633 14 C13 -3.1512 -1.7320 -9.8188 C.2 1 <0> -0.1379 15 C14 -3.1866 -3.1160 -9.2234 C.3 1 <0> -0.0849 16 C15 -4.5931 -3.6534 -9.2849 C.2 1 <0> -0.1716 17 C16 -4.8245 -4.8223 -9.8293 C.2 1 <0> -0.1378 18 C17 -3.6729 -5.7047 -10.2371 C.3 1 <0> -0.1049 19 C18 -3.8472 -7.0911 -9.6139 C.3 1 <0> -0.0921 20 C19 -2.6781 -7.9871 -10.0279 C.3 1 <0> -0.1582 21 C20 -2.8498 -9.3526 -9.4141 C.2 1 <0> 0.4573 22 O1 -3.8088 -9.5854 -8.7170 O.co2 1 <0> -0.6420 23 O2 -2.8059 0.8520 -3.6606 O.3 1 <0> -0.2066 24 O3 -4.0127 1.4134 -3.0391 O.3 1 <0> -0.4110 25 H2 -1.7994 1.4612 3.6114 H 1 <0> 0.0525 26 H3 -0.9529 0.1567 2.7454 H 1 <0> 0.0538 27 H4 -0.2443 1.7883 2.8095 H 1 <0> 0.0525 28 H5 -2.1382 2.6634 1.4693 H 1 <0> 0.0592 29 H6 -2.8467 1.0318 1.4052 H 1 <0> 0.0609 30 H7 -0.8175 0.1960 0.2509 H 1 <0> 0.0613 31 H8 -0.1090 1.8276 0.3150 H 1 <0> 0.0590 32 H9 -2.7114 1.0711 -1.0893 H 1 <0> 0.0721 33 H10 -2.0029 2.7027 -1.0252 H 1 <0> 0.0581 34 H11 0.0263 1.8668 -2.1795 H 1 <0> 0.0741 35 H12 -0.6822 0.2352 -2.2436 H 1 <0> 0.0718 36 H13 0.2304 1.9410 -4.7390 H 1 <0> 0.1302 37 H14 -2.0935 0.2054 -5.6815 H 1 <0> 0.1268 38 H15 0.6967 1.0116 -6.9333 H 1 <0> 0.1144 39 H16 0.1062 -0.6044 -8.6225 H 1 <0> 0.1156 40 H17 -1.8611 -2.0754 -7.6678 H 1 <0> 0.0904 41 H18 -2.5483 -0.5718 -7.0081 H 1 <0> 0.0813 42 H19 -2.7195 0.2721 -9.5113 H 1 <0> 0.1076 43 H20 -3.5433 -1.5606 -10.8104 H 1 <0> 0.1093 44 H21 -2.5223 -3.7711 -9.7871 H 1 <0> 0.0878 45 H22 -2.8591 -3.0731 -8.1847 H 1 <0> 0.0809 46 H23 -5.4104 -3.0750 -8.8801 H 1 <0> 0.1048 47 H24 -5.8404 -5.1535 -9.9859 H 1 <0> 0.1079 48 H25 -3.6510 -5.7947 -11.3232 H 1 <0> 0.0658 49 H26 -2.7378 -5.2653 -9.8900 H 1 <0> 0.0711 50 H27 -3.8691 -7.0012 -8.5278 H 1 <0> 0.0602 51 H28 -4.7824 -7.5306 -9.9610 H 1 <0> 0.0600 52 H29 -2.6562 -8.0771 -11.1140 H 1 <0> 0.0621 53 H30 -1.7430 -7.5476 -9.6808 H 1 <0> 0.0618 54 H31 -4.7980 0.8566 -3.1313 H 1 <0> 0.3943 55 O4 -1.9373 -10.3104 -9.6418 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 2 21 8 36 1 22 9 10 1 23 9 37 1 24 10 11 2 25 10 38 1 26 11 12 1 27 11 39 1 28 12 13 1 29 12 40 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 55 1 53 23 24 1 54 24 54 1 @MOLECULE ZINC06845860 53 52 0 0 0 SMALL USER_CHARGES (Z)-octadec-9-enoic acid @ATOM 1 C1 0.0625 2.5023 -8.6169 C.3 1 <0> -0.1537 2 C2 0.6195 1.7877 -7.3840 C.3 1 <0> -0.1265 3 C3 -0.1205 2.2727 -6.1358 C.3 1 <0> -0.1208 4 C4 0.4365 1.5582 -4.9028 C.3 1 <0> -0.1217 5 C5 -0.3035 2.0432 -3.6546 C.3 1 <0> -0.1198 6 C6 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1215 7 C7 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1127 8 C8 0.0704 1.0991 0.0595 C.3 1 <0> -0.1021 9 C9 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1657 10 C10 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1537 11 C11 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1025 12 C12 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1136 13 C13 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1192 14 C14 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1193 15 C15 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1197 16 C16 1.1656 -5.5496 5.4494 C.3 1 <0> -0.0989 17 C17 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1582 18 C18 1.9461 -7.6343 6.5420 C.2 1 <0> 0.4568 19 O1 2.0984 -6.9297 7.5116 O.co2 1 <0> -0.6425 20 H1 0.2014 3.5778 -8.5072 H 1 <0> 0.0527 21 H2 0.5897 2.1567 -9.5062 H 1 <0> 0.0528 22 H3 -1.0002 2.2813 -8.7158 H 1 <0> 0.0530 23 H4 1.6823 2.0087 -7.2852 H 1 <0> 0.0603 24 H5 0.4807 0.7122 -7.4938 H 1 <0> 0.0607 25 H6 -1.1833 2.0518 -6.2346 H 1 <0> 0.0603 26 H7 0.0183 3.3483 -6.0260 H 1 <0> 0.0599 27 H8 1.4993 1.7791 -4.8040 H 1 <0> 0.0607 28 H9 0.2977 0.4826 -5.0126 H 1 <0> 0.0612 29 H10 -1.3663 1.8222 -3.7534 H 1 <0> 0.0603 30 H11 -0.1647 3.1187 -3.5449 H 1 <0> 0.0598 31 H12 1.3162 1.5496 -2.3228 H 1 <0> 0.0611 32 H13 0.1146 0.2531 -2.5314 H 1 <0> 0.0618 33 H14 -1.5493 1.5927 -1.2723 H 1 <0> 0.0609 34 H15 -0.3477 2.8892 -1.0637 H 1 <0> 0.0597 35 H16 -0.0684 0.0235 -0.0502 H 1 <0> 0.0772 36 H17 1.1332 1.3200 0.1583 H 1 <0> 0.0673 37 H18 -0.7375 2.6344 1.4931 H 1 <0> 0.1055 38 H19 -1.8206 1.0500 2.9228 H 1 <0> 0.1068 39 H20 -1.8742 -1.2605 1.6470 H 1 <0> 0.0676 40 H21 -0.2081 -0.9081 1.1292 H 1 <0> 0.0753 41 H22 0.5196 -0.8659 3.4992 H 1 <0> 0.0612 42 H23 -1.1465 -1.2183 4.0171 H 1 <0> 0.0609 43 H24 -1.0857 -3.3543 2.7591 H 1 <0> 0.0595 44 H25 0.5804 -3.0019 2.2413 H 1 <0> 0.0591 45 H26 1.3081 -2.9596 4.6114 H 1 <0> 0.0598 46 H27 -0.3580 -3.3120 5.1292 H 1 <0> 0.0598 47 H28 -0.2972 -5.4480 3.8712 H 1 <0> 0.0555 48 H29 1.3689 -5.0956 3.3534 H 1 <0> 0.0554 49 H30 2.0966 -5.0534 5.7235 H 1 <0> 0.0584 50 H31 0.4305 -5.4058 6.2413 H 1 <0> 0.0584 51 H32 0.4913 -7.5418 4.9834 H 1 <0> 0.0612 52 H33 2.1574 -7.1894 4.4655 H 1 <0> 0.0612 53 O2 2.2434 -8.9416 6.6090 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 2 27 9 37 1 28 10 11 1 29 10 38 1 30 11 12 1 31 11 39 1 32 11 40 1 33 12 13 1 34 12 41 1 35 12 42 1 36 13 14 1 37 13 43 1 38 13 44 1 39 14 15 1 40 14 45 1 41 14 46 1 42 15 16 1 43 15 47 1 44 15 48 1 45 16 17 1 46 16 49 1 47 16 50 1 48 17 18 1 49 17 51 1 50 17 52 1 51 18 19 2 52 18 53 1 @MOLECULE ZINC04273446 81 85 0 0 0 SMALL USER_CHARGES 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid @ATOM 1 C1 0.5723 -0.4578 0.2684 C.3 1 <0> -0.1398 2 C2 0.0405 0.2769 1.4967 C.3 1 <0> -0.0633 3 C3 0.4960 1.7349 1.4878 C.3 1 <0> -0.1018 4 C4 -0.1171 2.4942 0.3189 C.3 1 <0> -0.0934 5 C5 -1.6423 2.4153 0.3389 C.3 1 <0> -0.0860 6 C6 -2.2008 3.1409 1.5582 C.3 1 <0> -0.0866 7 C7 -3.7268 3.2064 1.4994 C.3 1 <0> -0.1007 8 C8 -4.3536 1.8254 1.3900 C.3 1 <0> 0.0086 9 C9 -3.6172 0.9229 0.4511 C.2 1 <0> -0.0520 10 C10 -4.2170 0.0600 -0.3268 C.2 1 <0> -0.1733 11 C11 -5.7037 -0.1200 -0.4161 C.3 1 <0> -0.0744 12 C12 -6.3870 0.5177 0.7918 C.3 1 <0> -0.0540 13 H1 -6.1260 -0.1109 1.6719 H 1 <0> 0.0600 14 C13 -5.8417 1.9158 1.0247 C.3 1 <0> -0.0252 15 C14 -6.6071 2.6755 2.1007 C.3 1 <0> -0.1108 16 C15 -8.1209 2.6136 1.8430 C.3 1 <0> -0.1116 17 C16 -8.5264 1.1402 1.8658 C.3 1 <0> -0.0625 18 H2 -8.0212 0.7057 2.7678 H 1 <0> 0.0604 19 C17 -7.9106 0.4238 0.6698 C.3 1 <0> -0.0304 20 C18 -8.2931 -1.0652 0.7402 C.3 1 <0> -0.1041 21 C19 -9.8123 -1.2069 0.7351 C.3 1 <0> 0.0773 22 H3 -10.2409 -0.7790 -0.1688 H 1 <0> 0.0693 23 C20 -10.4052 -0.5382 1.9688 C.3 1 <0> 0.0879 24 H4 -10.0533 -1.0603 2.8647 H 1 <0> 0.0577 25 C21 -10.0086 0.9353 2.0719 C.3 1 <0> -0.0356 26 C22 -10.8648 1.7740 1.1241 C.3 1 <0> -0.1348 27 C23 -10.3626 1.3799 3.5136 C.3 1 <0> -0.1453 28 O1 -11.8346 -0.6342 1.9219 O.3 1 <0> -0.5613 29 O2 -10.1433 -2.6045 0.7620 O.3 1 <0> -0.5701 30 C24 -8.4061 0.9744 -0.6607 C.3 1 <0> -0.1560 31 C25 -5.9227 2.7321 -0.2802 C.3 1 <0> -0.1541 32 C26 -2.1005 0.9590 0.3614 C.3 1 <0> -0.0215 33 H5 -1.8008 0.4767 -0.5809 H 1 <0> 0.0703 34 C27 -1.4869 0.2138 1.5386 C.3 1 <0> -0.0987 35 C28 -4.2712 1.1854 2.7876 C.3 1 <0> -0.1531 36 C29 -2.1543 3.0720 -0.9224 C.2 1 <0> 0.4763 37 O3 -2.8152 2.4361 -1.7091 O.co2 1 <0> -0.6267 38 C30 0.5924 -0.4031 2.7588 C.3 1 <0> -0.1397 39 H6 0.2483 -1.4981 0.2987 H 1 <0> 0.0484 40 H7 1.6615 -0.4164 0.2635 H 1 <0> 0.0475 41 H8 0.1867 0.0167 -0.6340 H 1 <0> 0.0616 42 H9 0.2019 2.2089 2.4283 H 1 <0> 0.0560 43 H10 1.5867 1.7688 1.4116 H 1 <0> 0.0502 44 H11 0.1770 3.5488 0.3819 H 1 <0> 0.0620 45 H12 0.2524 2.0975 -0.6275 H 1 <0> 0.0519 46 H13 -1.8840 2.6317 2.4678 H 1 <0> 0.0469 47 H14 -1.8017 4.1606 1.5793 H 1 <0> 0.0571 48 H15 -4.0271 3.8831 0.7082 H 1 <0> 0.0756 49 H16 -4.0744 3.6631 2.4462 H 1 <0> 0.0410 50 H17 -3.5919 -0.5691 -0.9478 H 1 <0> 0.0916 51 H18 -5.9223 -1.1954 -0.4255 H 1 <0> 0.0543 52 H19 -6.0515 0.3022 -1.3550 H 1 <0> 0.0737 53 H20 -6.4363 2.2676 3.0943 H 1 <0> 0.0623 54 H21 -6.3003 3.7255 2.0939 H 1 <0> 0.0622 55 H22 -8.3609 3.0866 0.9023 H 1 <0> 0.0704 56 H23 -8.6203 3.1554 2.6502 H 1 <0> 0.0583 57 H24 -7.8737 -1.5799 -0.1238 H 1 <0> 0.0767 58 H25 -7.8854 -1.4923 1.6553 H 1 <0> 0.0674 59 H26 -11.8998 1.7658 1.4661 H 1 <0> 0.0584 60 H27 -10.4946 2.7991 1.1111 H 1 <0> 0.0562 61 H28 -10.8109 1.3554 0.1191 H 1 <0> 0.0557 62 H29 -9.8057 0.7735 4.2279 H 1 <0> 0.0492 63 H30 -10.0996 2.4295 3.6451 H 1 <0> 0.0583 64 H31 -11.4316 1.2494 3.6819 H 1 <0> 0.0588 65 H32 -12.1673 -1.5419 1.9009 H 1 <0> 0.3693 66 H33 -11.0935 -2.7838 0.7606 H 1 <0> 0.3694 67 H34 -7.7937 0.5757 -1.4695 H 1 <0> 0.0628 68 H35 -9.4445 0.6795 -0.8119 H 1 <0> 0.0531 69 H36 -8.3346 2.0620 -0.6531 H 1 <0> 0.0689 70 H37 -5.4728 2.1628 -1.0935 H 1 <0> 0.0739 71 H38 -6.9669 2.9385 -0.5154 H 1 <0> 0.0461 72 H39 -5.3859 3.6724 -0.1544 H 1 <0> 0.0572 73 H40 -1.8047 -0.8302 1.5190 H 1 <0> 0.0512 74 H41 -1.8095 0.6608 2.4814 H 1 <0> 0.0632 75 H42 -3.2369 1.1961 3.1316 H 1 <0> 0.0577 76 H43 -4.8913 1.7508 3.4833 H 1 <0> 0.0539 77 H44 -4.6268 0.1563 2.7376 H 1 <0> 0.0499 78 H45 1.6815 -0.3620 2.7470 H 1 <0> 0.0492 79 H46 0.2188 0.1137 3.6428 H 1 <0> 0.0501 80 H47 0.2683 -1.4436 2.7821 H 1 <0> 0.0493 81 O4 -1.8749 4.3615 -1.1687 O.co2 1 <0> -0.7776 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 34 1 6 2 3 1 7 2 38 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 32 1 15 5 6 1 16 5 36 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 48 1 22 7 49 1 23 8 14 1 24 8 9 1 25 8 35 1 26 9 10 2 27 9 32 1 28 10 11 1 29 10 50 1 30 11 12 1 31 11 51 1 32 11 52 1 33 12 13 1 34 12 19 1 35 12 14 1 36 14 15 1 37 14 31 1 38 15 16 1 39 15 53 1 40 15 54 1 41 16 17 1 42 16 55 1 43 16 56 1 44 17 18 1 45 17 25 1 46 17 19 1 47 19 20 1 48 19 30 1 49 20 21 1 50 20 57 1 51 20 58 1 52 21 22 1 53 21 23 1 54 21 29 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 59 1 61 26 60 1 62 26 61 1 63 27 62 1 64 27 63 1 65 27 64 1 66 28 65 1 67 29 66 1 68 30 67 1 69 30 68 1 70 30 69 1 71 31 70 1 72 31 71 1 73 31 72 1 74 32 33 1 75 32 34 1 76 34 73 1 77 34 74 1 78 35 75 1 79 35 76 1 80 35 77 1 81 36 37 2 82 36 81 1 83 38 78 1 84 38 79 1 85 38 80 1 @MOLECULE ZINC03830568 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5047 0.0103 C.3 1 <0> -0.2388 2 C2 1.5102 1.5017 -0.0043 C.3 1 <0> 0.2413 3 H1 1.9887 1.8723 0.9022 H 1 <0> 0.1679 4 N1 1.3521 0.0361 -0.0995 N.am 1 <0> -0.5184 5 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5082 6 O1 -0.8345 -0.8801 0.0614 O.2 1 <0> -0.4586 7 C4 1.9455 -0.3091 -1.4158 C.3 1 <0> 0.0288 8 H2 1.3711 -1.0953 -1.9057 H 1 <0> 0.1033 9 C5 1.8285 1.0049 -2.1808 C.2 1 <0> 0.0502 10 C6 1.5348 1.1854 -3.4519 C.2 1 <0> -0.1724 11 C7 1.4689 2.5799 -4.0194 C.3 1 <0> 0.1213 12 O2 2.1525 2.6166 -5.2737 O.3 1 <0> -0.5669 13 O3 2.1020 1.9695 -1.2234 O.3 1 <0> -0.2989 14 C8 3.3877 -0.7184 -1.2627 C.2 1 <0> 0.5192 15 O4 3.9853 -1.2097 -2.2051 O.co2 1 <0> -0.6793 16 O5 3.9570 -0.5583 -0.1965 O.co2 1 <0> -0.6599 17 H3 -0.4393 1.9244 0.9240 H 1 <0> 0.1109 18 H4 -0.4566 1.9341 -0.8906 H 1 <0> 0.1180 19 H5 1.3414 0.3340 -4.0876 H 1 <0> 0.1425 20 H6 0.4266 2.8639 -4.1653 H 1 <0> 0.0515 21 H7 1.9418 3.2766 -3.3273 H 1 <0> 0.0550 22 H8 2.1502 3.4857 -5.6976 H 1 <0> 0.3752 @BOND 1 1 5 1 2 1 2 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 am 9 4 7 1 10 5 6 2 11 7 8 1 12 7 9 1 13 7 14 1 14 9 10 2 15 9 13 1 16 10 11 1 17 10 19 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 22 1 22 14 15 2 23 14 16 1 @MOLECULE ZINC04701527 22 22 0 0 0 SMALL USER_CHARGES (Z)-3-(4-methoxyphenyl)prop-2-enoic acid @ATOM 1 C1 6.9281 -1.1489 -0.1945 C.3 1 <0> 0.0302 2 O1 7.1192 0.2491 0.0315 O.3 1 <0> -0.3252 3 C2 6.0082 1.0288 0.0444 C.ar 1 <0> 0.1166 4 C3 6.1248 2.3974 0.2591 C.ar 1 <0> -0.1722 5 C4 5.0013 3.1926 0.2727 C.ar 1 <0> -0.0808 6 C5 3.7396 2.6208 0.0702 C.ar 1 <0> -0.0643 7 C6 3.6271 1.2412 -0.1394 C.ar 1 <0> 0.0206 8 C7 4.7575 0.4558 -0.1568 C.ar 1 <0> -0.2215 9 C8 2.5367 3.4650 0.0836 C.2 1 <0> -0.1038 10 C9 1.5796 3.2920 -0.8539 C.2 1 <0> -0.1678 11 C10 1.8348 2.4768 -1.9855 C.2 1 <0> 0.4652 12 O2 2.9518 2.0349 -2.1773 O.co2 1 <0> -0.6182 13 H1 6.4539 -1.2986 -1.1645 H 1 <0> 0.0542 14 H2 7.8936 -1.6545 -0.1801 H 1 <0> 0.0919 15 H3 6.2910 -1.5598 0.5886 H 1 <0> 0.0510 16 H4 7.0986 2.8375 0.4152 H 1 <0> 0.1190 17 H5 5.0930 4.2557 0.4396 H 1 <0> 0.1196 18 H6 2.6556 0.7945 -0.2912 H 1 <0> 0.1152 19 H7 4.6722 -0.6080 -0.3224 H 1 <0> 0.1179 20 H8 2.4180 4.2238 0.8430 H 1 <0> 0.1131 21 H9 0.6200 3.7746 -0.7413 H 1 <0> 0.1076 22 O3 0.8387 2.1912 -2.8497 O.co2 1 <0> -0.7682 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 18 1 16 8 19 1 17 9 10 2 18 9 20 1 19 10 11 1 20 10 21 1 21 11 12 2 22 11 22 1 @MOLECULE ZINC01700208 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3807 0.0096 C.ar 1 <0> -0.0891 2 C2 1.1632 2.1012 0.0022 C.ar 1 <0> -0.1127 3 C3 2.3846 1.4461 -0.0134 C.ar 1 <0> -0.0576 4 C4 2.4214 0.0565 -0.0213 C.ar 1 <0> -0.1498 5 C5 1.2207 -0.6819 -0.0133 C.ar 1 <0> -0.0463 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0967 7 C7 1.2577 -2.1490 -0.0225 C.2 1 <0> -0.0099 8 C8 2.4187 -2.8299 -0.0382 C.2 1 <0> -0.2225 9 C9 3.6692 -2.1674 -0.0471 C.2 1 <0> 0.3512 10 O1 4.7021 -2.8074 -0.0612 O.2 1 <0> -0.3934 11 C10 3.7078 -0.6701 -0.0384 C.2 1 <0> 0.3576 12 O2 4.7633 -0.0721 -0.0461 O.2 1 <0> -0.3863 13 H1 -0.9620 1.9027 0.0260 H 1 <0> 0.1366 14 H2 1.1330 3.1807 0.0083 H 1 <0> 0.1374 15 H3 3.3039 2.0130 -0.0199 H 1 <0> 0.1412 16 H4 -0.9251 -0.5578 0.0083 H 1 <0> 0.1404 17 H5 0.3275 -2.6977 -0.0162 H 1 <0> 0.1472 18 H6 2.3954 -3.9096 -0.0437 H 1 <0> 0.1527 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 17 1 15 8 9 1 16 8 18 1 17 9 10 2 18 9 11 1 19 11 12 2 @MOLECULE ZINC18168715 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0472 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0830 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1165 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0487 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1272 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0134 7 H3 -0.8859 -2.4847 -0.8453 H 1 <0> 0.1404 8 C5 -2.8374 -2.5699 0.0141 C.2 1 <0> 0.3207 9 O1 -3.2466 -3.1960 0.9621 O.2 1 <0> -0.4414 10 O2 -0.7674 -2.4394 1.2168 O.3 1 <0> -0.5189 11 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5511 12 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5267 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5653 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0556 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0549 16 H6 -3.4874 -2.3765 -0.8265 H 1 <0> 0.1036 17 H7 -1.1894 -2.0946 2.0156 H 1 <0> 0.3711 18 H8 -1.9133 -0.1959 1.8244 H 1 <0> 0.3749 19 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3641 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 19 13 20 1 @MOLECULE ZINC03869214 24 23 0 0 0 SMALL USER_CHARGES (2,3,4-trihydroxy-3-methyl-butoxy)phosphonic acid @ATOM 1 C1 -3.1086 5.5455 2.0021 C.3 1 <0> -0.1399 2 C2 -2.1759 5.1083 3.1334 C.3 1 <0> 0.1043 3 C3 -2.8989 5.2508 4.4743 C.3 1 <0> 0.0579 4 O1 -3.3790 6.5892 4.6167 O.3 1 <0> -0.5635 5 C4 -1.7712 3.6476 2.9250 C.3 1 <0> 0.0782 6 H1 -2.6623 3.0200 2.9258 H 1 <0> 0.1077 7 C5 -1.0482 3.5051 1.5841 C.3 1 <0> 0.1086 8 O2 -0.7733 2.1250 1.3355 O.3 1 <0> -0.7539 9 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1344 10 O3 -0.7356 2.0960 -1.1881 O.2 1 <0> -1.1666 11 O4 -0.9000 3.2393 3.9816 O.3 1 <0> -0.5507 12 O5 -1.0076 5.9311 3.1324 O.3 1 <0> -0.5445 13 H2 -3.9998 4.9179 2.0029 H 1 <0> 0.0686 14 H3 -3.3970 6.5861 2.1506 H 1 <0> 0.0686 15 H4 -2.5935 5.4439 1.0469 H 1 <0> 0.0758 16 H5 -3.7394 4.5577 4.5094 H 1 <0> 0.0540 17 H6 -2.2073 5.0246 5.2858 H 1 <0> 0.0532 18 H7 -3.8489 6.7523 5.4459 H 1 <0> 0.3689 19 H8 -0.1118 4.0622 1.6152 H 1 <0> 0.0416 20 H9 -1.6791 3.8992 0.7875 H 1 <0> 0.0454 21 H10 -0.0846 3.7557 4.0408 H 1 <0> 0.3658 22 H11 -0.3702 5.7100 3.8252 H 1 <0> 0.3685 23 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -1.1808 24 O7 1.4907 2.1630 -0.0006 O.3 1 <0> -1.2014 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 5 1 7 2 12 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 11 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 9 10 2 20 9 23 1 21 9 24 1 22 11 21 1 23 12 22 1 @MOLECULE ZINC00051924 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1810 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1362 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1425 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0517 5 H1 -1.9658 -0.1829 0.8969 H 1 <0> 0.0994 6 C5 -1.4475 -2.0788 -0.0577 C.3 1 <0> -0.1017 7 C6 -2.6696 -2.3420 -0.9173 C.ar 1 <0> -0.1871 8 C7 -3.3984 -3.4703 -1.1377 C.ar 1 <0> -0.0049 9 C8 -4.5062 -3.4257 -1.9918 C.ar 1 <0> -0.1875 10 C9 -5.3110 -4.6209 -2.2500 C.2 1 <0> 0.0103 11 C10 -6.3740 -4.5095 -3.0889 C.2 1 <0> -0.2531 12 C11 -6.6717 -3.2648 -3.6808 C.2 1 <0> 0.5093 13 O1 -7.6269 -3.1786 -4.4315 O.2 1 <0> -0.4599 14 O2 -5.9306 -2.1725 -3.4383 O.3 1 <0> -0.2693 15 C12 -4.8592 -2.2148 -2.6166 C.ar 1 <0> 0.1856 16 C13 -4.1027 -1.0790 -2.3822 C.ar 1 <0> -0.1609 17 C14 -3.0011 -1.1345 -1.5340 C.ar 1 <0> 0.1665 18 O3 -2.1270 -0.1480 -1.1854 O.3 1 <0> -0.2896 19 O4 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5517 20 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0707 21 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0669 22 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0688 23 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0754 24 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0687 25 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0755 26 H8 -0.5446 -2.4551 -0.5387 H 1 <0> 0.1077 27 H9 -1.5684 -2.5130 0.9347 H 1 <0> 0.0976 28 H10 -3.1227 -4.3965 -0.6556 H 1 <0> 0.1442 29 H11 -5.0663 -5.5653 -1.7868 H 1 <0> 0.1552 30 H12 -6.9891 -5.3714 -3.3013 H 1 <0> 0.1659 31 H13 -4.3685 -0.1471 -2.8591 H 1 <0> 0.1509 32 H14 0.2557 -0.1806 -1.9994 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 18 1 13 4 6 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 17 ar 18 7 8 ar 19 8 9 ar 20 8 28 1 21 9 15 ar 22 9 10 1 23 10 11 2 24 10 29 1 25 11 12 1 26 11 30 1 27 12 13 2 28 12 14 1 29 14 15 1 30 15 16 ar 31 16 17 ar 32 16 31 1 33 17 18 1 34 19 32 1 @MOLECULE ZINC06858022 68 71 0 0 0 SMALL USER_CHARGES (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid @ATOM 1 C1 6.4661 1.7462 -1.6228 C.3 1 <0> -0.1504 2 C2 5.6789 0.4655 -1.9075 C.3 1 <0> -0.0888 3 H1 5.7176 -0.1864 -1.0347 H 1 <0> 0.0695 4 C3 6.2937 -0.2544 -3.1094 C.3 1 <0> -0.0933 5 C4 7.7083 -0.7187 -2.7570 C.3 1 <0> -0.1567 6 C5 8.3138 -1.4278 -3.9408 C.2 1 <0> 0.4566 7 O1 7.6790 -1.5494 -4.9617 O.co2 1 <0> -0.6421 8 C6 4.2226 0.8197 -2.2153 C.3 1 <0> -0.0656 9 H2 4.1734 1.5262 -3.0439 H 1 <0> 0.0756 10 C7 3.4180 -0.4609 -2.5506 C.3 1 <0> -0.1197 11 C8 2.2430 -0.5180 -1.5365 C.3 1 <0> -0.1164 12 C9 2.0726 0.9488 -1.1260 C.3 1 <0> -0.0710 13 H3 1.5722 1.5187 -1.9089 H 1 <0> 0.0944 14 C10 3.5490 1.4068 -0.9794 C.3 1 <0> -0.0499 15 C11 3.5459 2.9183 -0.8625 C.3 1 <0> 0.1178 16 H4 4.5701 3.2896 -0.8267 H 1 <0> 0.0576 17 C12 2.8143 3.2743 0.4428 C.3 1 <0> -0.1519 18 C13 1.4005 2.7035 0.4606 C.3 1 <0> -0.0602 19 H5 0.8144 3.1888 -0.3199 H 1 <0> 0.0912 20 C14 1.3995 1.1871 0.2126 C.3 1 <0> -0.0672 21 H6 1.9499 0.6701 0.9987 H 1 <0> 0.0871 22 C15 -0.0452 0.6862 0.1786 C.3 1 <0> 0.1107 23 H7 -0.0530 -0.3884 -0.0041 H 1 <0> 0.0535 24 C16 -0.7182 0.9804 1.5209 C.3 1 <0> -0.1497 25 C17 -0.7084 2.4884 1.7790 C.3 1 <0> -0.0621 26 H8 -1.1854 2.6973 2.7366 H 1 <0> 0.0609 27 C18 0.7365 2.9921 1.8077 C.3 1 <0> -0.0516 28 C19 0.7471 4.4997 2.0689 C.3 1 <0> -0.1066 29 C20 -0.0199 5.2132 0.9507 C.3 1 <0> -0.1523 30 C21 -1.4643 4.7096 0.9188 C.3 1 <0> 0.1064 31 H9 -1.9429 4.9179 1.8757 H 1 <0> 0.0413 32 C22 -1.4730 3.2014 0.6617 C.3 1 <0> -0.1383 33 O2 -2.1778 5.3749 -0.1255 O.3 1 <0> -0.5674 34 C23 1.5051 2.2756 2.9198 C.3 1 <0> -0.1501 35 O3 -0.7560 1.3523 -0.8669 O.3 1 <0> -0.5464 36 O4 2.8585 3.4908 -1.9768 O.3 1 <0> -0.5535 37 C24 4.1581 0.7926 0.2825 C.3 1 <0> -0.1543 38 H10 6.3859 2.4193 -2.4764 H 1 <0> 0.0505 39 H11 6.0593 2.2333 -0.7365 H 1 <0> 0.0500 40 H12 7.5138 1.4984 -1.4526 H 1 <0> 0.0564 41 H13 5.6814 -1.1185 -3.3675 H 1 <0> 0.0617 42 H14 6.3361 0.4275 -3.9587 H 1 <0> 0.0566 43 H15 8.3205 0.1454 -2.4989 H 1 <0> 0.0622 44 H16 7.6659 -1.4007 -1.9077 H 1 <0> 0.0585 45 H17 3.0316 -0.4042 -3.5682 H 1 <0> 0.0609 46 H18 4.0516 -1.3408 -2.4390 H 1 <0> 0.0686 47 H19 2.5066 -1.1315 -0.6749 H 1 <0> 0.0599 48 H20 1.3381 -0.8921 -2.0153 H 1 <0> 0.0583 49 H21 3.3730 2.8695 1.2867 H 1 <0> 0.0739 50 H22 2.7613 4.3589 0.5376 H 1 <0> 0.0598 51 H23 -1.7475 0.6227 1.4972 H 1 <0> 0.0622 52 H24 -0.1757 0.4721 2.3181 H 1 <0> 0.0741 53 H25 0.2685 4.7061 3.0262 H 1 <0> 0.0576 54 H26 1.7766 4.8572 2.0926 H 1 <0> 0.0673 55 H27 0.4584 5.0060 -0.0067 H 1 <0> 0.0774 56 H28 -0.0137 6.2875 1.1349 H 1 <0> 0.0566 57 H29 -0.9951 2.9934 -0.2956 H 1 <0> 0.1312 58 H30 -2.5020 2.8427 0.6395 H 1 <0> 0.0550 59 H31 -2.2129 6.3363 -0.0272 H 1 <0> 0.3726 60 H32 2.5346 2.6332 2.9385 H 1 <0> 0.0576 61 H33 1.0315 2.4815 3.8797 H 1 <0> 0.0502 62 H34 1.4968 1.2017 2.7335 H 1 <0> 0.0612 63 H35 -1.6813 1.0833 -0.9469 H 1 <0> 0.3709 64 H36 2.8211 4.4570 -1.9618 H 1 <0> 0.3686 65 H37 4.1221 -0.2945 0.2113 H 1 <0> 0.0629 66 H38 5.1944 1.1161 0.3803 H 1 <0> 0.0636 67 H39 3.5919 1.1185 1.1550 H 1 <0> 0.0582 68 O5 9.5583 -1.9244 -3.8612 O.co2 1 <0> -0.7819 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 2 15 6 68 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 45 1 21 10 46 1 22 11 12 1 23 11 47 1 24 11 48 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 37 1 30 15 16 1 31 15 17 1 32 15 36 1 33 17 18 1 34 17 49 1 35 17 50 1 36 18 19 1 37 18 27 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 24 1 43 22 35 1 44 24 25 1 45 24 51 1 46 24 52 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 53 1 54 28 54 1 55 29 30 1 56 29 55 1 57 29 56 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 @MOLECULE ZINC00332634 22 22 0 0 0 SMALL USER_CHARGES N-cyclohexylformamide @ATOM 1 C1 4.0350 2.0097 -0.8531 C.3 1 <0> -0.1226 2 C2 3.6749 1.6330 0.5854 C.3 1 <0> -0.1173 3 C3 2.3605 0.8501 0.5937 C.3 1 <0> -0.1260 4 C4 1.2475 1.7155 -0.0006 C.3 1 <0> 0.1374 5 C5 1.6076 2.0922 -1.4391 C.3 1 <0> -0.1285 6 C6 2.9221 2.8752 -1.4475 C.3 1 <0> -0.1185 7 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7358 8 C7 -1.1873 1.6238 0.0165 C.2 1 <0> 0.4899 9 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5537 10 H1 4.9715 2.5675 -0.8591 H 1 <0> 0.0645 11 H2 4.1480 1.1037 -1.4485 H 1 <0> 0.0626 12 H3 3.5620 2.5390 1.1808 H 1 <0> 0.0652 13 H4 4.4678 1.0164 1.0089 H 1 <0> 0.0676 14 H5 2.1039 0.5817 1.6186 H 1 <0> 0.0681 15 H6 2.4734 -0.0559 -0.0017 H 1 <0> 0.0676 16 H7 1.1346 2.6215 0.5948 H 1 <0> 0.0872 17 H8 1.7206 1.1862 -2.0346 H 1 <0> 0.0629 18 H9 0.8148 2.7088 -1.8626 H 1 <0> 0.0664 19 H10 2.8092 3.7812 -0.8521 H 1 <0> 0.0645 20 H11 3.1787 3.1436 -2.4723 H 1 <0> 0.0653 21 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.4013 22 H13 -2.1152 1.0711 0.0179 H 1 <0> 0.1318 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 7 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 19 1 18 6 20 1 19 7 8 am 20 7 21 1 21 8 9 2 22 8 22 1 @MOLECULE ZINC00051923 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9577 -0.6902 -0.9762 C.3 1 <0> -0.1802 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1336 3 C3 -0.0033 1.5029 -0.2625 C.3 1 <0> -0.1420 4 C4 -1.4102 -0.5605 -0.1896 C.3 1 <0> 0.0520 5 H1 -1.7700 -0.3569 -1.1982 H 1 <0> 0.1014 6 C5 -1.4460 -2.0779 0.1087 C.3 1 <0> -0.1047 7 C6 -2.8062 -2.2368 0.7616 C.ar 1 <0> -0.1946 8 C7 -3.5698 -3.3354 1.0129 C.ar 1 <0> -0.0018 9 C8 -4.8148 -3.1883 1.6348 C.ar 1 <0> -0.1910 10 C9 -5.6603 -4.3490 1.9191 C.2 1 <0> 0.0106 11 C10 -6.8581 -4.1372 2.5243 C.2 1 <0> -0.2536 12 C11 -7.2518 -2.8251 2.8583 C.2 1 <0> 0.5093 13 O1 -8.3273 -2.6490 3.4021 O.2 1 <0> -0.4598 14 O2 -6.4725 -1.7651 2.5933 O.3 1 <0> -0.2691 15 C12 -5.2690 -1.9059 1.9958 C.ar 1 <0> 0.1892 16 C13 -4.4757 -0.8014 1.7349 C.ar 1 <0> -0.1634 17 C14 -3.2378 -0.9585 1.1192 C.ar 1 <0> 0.1715 18 O3 -2.3090 -0.0161 0.7909 O.3 1 <0> -0.2747 19 O4 0.4336 -0.2510 1.3417 O.3 1 <0> -0.5454 20 H2 1.9638 -0.2937 -0.8397 H 1 <0> 0.0773 21 H3 0.9615 -1.7637 -0.7878 H 1 <0> 0.0642 22 H4 0.6285 -0.5018 -1.9981 H 1 <0> 0.0728 23 H5 -0.3854 1.6944 -1.2652 H 1 <0> 0.0730 24 H6 -0.6408 1.9981 0.4700 H 1 <0> 0.0719 25 H7 1.0124 1.8898 -0.1807 H 1 <0> 0.0694 26 H8 -1.3860 -2.6575 -0.8125 H 1 <0> 0.1015 27 H9 -0.6485 -2.3586 0.7966 H 1 <0> 0.0933 28 H10 -3.2162 -4.3168 0.7330 H 1 <0> 0.1439 29 H11 -5.3406 -5.3463 1.6553 H 1 <0> 0.1549 30 H12 -7.5068 -4.9710 2.7485 H 1 <0> 0.1658 31 H13 -4.8188 0.1850 2.0100 H 1 <0> 0.1514 32 H14 0.4614 -1.1879 1.5796 H 1 <0> 0.3732 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 18 1 13 4 6 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 17 ar 18 7 8 ar 19 8 9 ar 20 8 28 1 21 9 15 ar 22 9 10 1 23 10 11 2 24 10 29 1 25 11 12 1 26 11 30 1 27 12 13 2 28 12 14 1 29 14 15 1 30 15 16 ar 31 16 17 ar 32 16 31 1 33 17 18 1 34 19 32 1 @MOLECULE ZINC13779018 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1559 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0639 3 H1 0.4501 -0.3665 0.9272 H 1 <0> 0.1320 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4991 5 O1 -1.7761 -1.0680 -1.1386 O.co2 1 <0> -0.6678 6 O2 -2.1794 -0.4033 0.8248 O.co2 1 <0> -0.6405 7 N1 0.7922 -0.4768 -1.1426 N.4 1 <0> -0.6027 8 N2 1.3557 2.0329 0.0000 N.pl3 1 <0> -0.5059 9 C4 2.1974 2.0610 -1.0502 C.2 1 <0> 0.5942 10 O3 1.9169 1.6204 -2.2941 O.3 1 <0> -0.6607 11 N3 3.3403 2.5907 -0.6628 N.2 1 <0> -0.6559 12 C5 3.2823 2.9189 0.6279 C.2 1 <0> 0.5845 13 O4 4.1815 3.4284 1.2748 O.2 1 <0> -0.5268 14 O5 2.0627 2.5981 1.0944 O.3 1 <0> -0.1559 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1126 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1283 17 H4 0.3774 -0.1413 -1.9991 H 1 <0> 0.4369 18 H5 1.7359 -0.1280 -1.0669 H 1 <0> 0.4173 19 H6 0.8059 -1.4857 -1.1482 H 1 <0> 0.4191 @BOND 1 1 2 1 2 1 8 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 17 1 11 7 18 1 12 7 19 1 13 8 14 1 14 8 9 1 15 9 10 1 16 9 11 2 17 11 12 1 18 12 13 2 19 12 14 1 @MOLECULE ZINC04676424 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0207 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2987 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.1554 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2502 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1407 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4804 7 C5 -2.5196 -2.6368 0.0171 C.ar 1 <0> 0.1578 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0204 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.3099 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0285 11 C8 -2.6170 -4.1407 0.0163 C.3 1 <0> -0.4078 12 S1 -2.6684 -4.7423 -1.6943 S.o 1 <0> 1.4195 13 O3 -1.4032 -4.5358 -2.3073 O.2 1 <0> -0.8085 14 C9 -2.7805 -6.4928 -1.5273 C.2 1 <0> -0.0581 15 N2 -1.7176 -7.3382 -1.4562 N.pl3 1 <0> -0.5663 16 H1 -0.7809 -7.0882 -1.4877 H 1 <0> 0.4296 17 C10 -2.2199 -8.6200 -1.3298 C.ar 1 <0> 0.0434 18 C11 -1.6398 -9.8760 -1.2158 C.ar 1 <0> -0.0762 19 C12 -2.4378 -10.9935 -1.1029 C.ar 1 <0> -0.1521 20 C13 -3.8247 -10.8718 -1.1027 C.ar 1 <0> 0.0948 21 C14 -4.4172 -9.6303 -1.2157 C.ar 1 <0> -0.0734 22 C15 -3.6185 -8.4891 -1.3300 C.ar 1 <0> 0.0669 23 N3 -3.8922 -7.1643 -1.4484 N.2 1 <0> -0.4124 24 O4 -4.6005 -11.9830 -0.9910 O.3 1 <0> -0.3157 25 C16 -3.9249 -13.2371 -0.8780 C.3 1 <0> 0.4121 26 F1 -3.1329 -13.4441 -2.0125 F 1 <0> -0.1979 27 F2 -3.1137 -13.2288 0.2618 F 1 <0> -0.1983 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1073 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0625 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0607 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1484 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.1719 33 H7 0.6638 -2.2490 1.8147 H 1 <0> 0.0505 34 H8 -0.3207 -3.7319 1.8158 H 1 <0> 0.0445 35 H9 1.3093 -3.7464 1.1009 H 1 <0> 0.0977 36 H10 -1.7486 -4.5613 0.5234 H 1 <0> 0.1095 37 H11 -3.5248 -4.4463 0.5364 H 1 <0> 0.1507 38 H12 -0.5645 -9.9770 -1.2160 H 1 <0> 0.1342 39 H13 -1.9847 -11.9698 -1.0142 H 1 <0> 0.1444 40 H14 -5.4935 -9.5411 -1.2158 H 1 <0> 0.1486 41 H15 -4.6586 -14.0390 -0.7959 H 1 <0> 0.1852 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 1 16 9 10 1 17 10 33 1 18 10 34 1 19 10 35 1 20 11 12 1 21 11 36 1 22 11 37 1 23 12 13 2 24 12 14 1 25 14 23 2 26 14 15 1 27 15 16 1 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 38 1 33 19 20 ar 34 19 39 1 35 20 21 ar 36 20 24 1 37 21 22 ar 38 21 40 1 39 22 23 1 40 24 25 1 41 25 26 1 42 25 27 1 43 25 41 1 @MOLECULE ZINC08860459 54 54 0 0 0 SMALL USER_CHARGES 8-(3-octyloxiran-2-yl)octanoic acid @ATOM 1 C1 9.5591 0.2129 2.7461 C.3 1 <0> -0.1538 2 C2 8.5354 1.1137 2.0522 C.3 1 <0> -0.1265 3 C3 7.1661 0.4311 2.0616 C.3 1 <0> -0.1209 4 C4 6.1425 1.3319 1.3676 C.3 1 <0> -0.1216 5 C5 4.7732 0.6493 1.3771 C.3 1 <0> -0.1200 6 C6 3.7495 1.5502 0.6831 C.3 1 <0> -0.1208 7 C7 2.3802 0.8676 0.6925 C.3 1 <0> -0.1171 8 C8 1.3566 1.7684 -0.0014 C.3 1 <0> -0.1077 9 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0134 10 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1207 11 C10 -1.1639 1.7872 -0.7157 C.3 1 <0> -0.0064 12 H2 -1.9129 1.1630 -1.2029 H 1 <0> 0.1231 13 O1 -1.0747 1.7335 0.7113 O.3 1 <0> -0.3544 14 C11 -0.8678 3.1240 -1.3984 C.3 1 <0> -0.1072 15 C12 -2.1079 3.5922 -2.1625 C.3 1 <0> -0.1182 16 C13 -1.8118 4.9290 -2.8452 C.3 1 <0> -0.1187 17 C14 -3.0519 5.3972 -3.6092 C.3 1 <0> -0.1195 18 C15 -2.7558 6.7340 -4.2919 C.3 1 <0> -0.1198 19 C16 -3.9959 7.2022 -5.0560 C.3 1 <0> -0.0990 20 C17 -3.6998 8.5391 -5.7387 C.3 1 <0> -0.1581 21 C18 -4.9212 9.0002 -6.4913 C.2 1 <0> 0.4567 22 O2 -5.9256 8.3285 -6.4826 O.co2 1 <0> -0.6426 23 H3 9.6236 -0.7382 2.2175 H 1 <0> 0.0530 24 H4 10.5346 0.6992 2.7394 H 1 <0> 0.0529 25 H5 9.2484 0.0359 3.7758 H 1 <0> 0.0529 26 H6 8.8461 1.2906 1.0225 H 1 <0> 0.0606 27 H7 8.4709 2.0647 2.5808 H 1 <0> 0.0604 28 H8 6.8554 0.2541 3.0913 H 1 <0> 0.0602 29 H9 7.2306 -0.5199 1.5330 H 1 <0> 0.0603 30 H10 6.4532 1.5089 0.3380 H 1 <0> 0.0613 31 H11 6.0780 2.2830 1.8963 H 1 <0> 0.0609 32 H12 4.4625 0.4724 2.4067 H 1 <0> 0.0604 33 H13 4.8377 -0.3017 0.8484 H 1 <0> 0.0609 34 H14 4.0602 1.7271 -0.3466 H 1 <0> 0.0632 35 H15 3.6850 2.5012 1.2117 H 1 <0> 0.0621 36 H16 2.0696 0.6906 1.7222 H 1 <0> 0.0628 37 H17 2.4447 -0.0835 0.1639 H 1 <0> 0.0643 38 H18 1.6673 1.9454 -1.0311 H 1 <0> 0.0811 39 H19 1.2921 2.7194 0.5272 H 1 <0> 0.0739 40 H20 -0.6036 3.8661 -0.6449 H 1 <0> 0.0731 41 H21 -0.0376 3.0008 -2.0938 H 1 <0> 0.0801 42 H22 -2.3721 2.8501 -2.9159 H 1 <0> 0.0649 43 H23 -2.9381 3.7154 -1.4670 H 1 <0> 0.0636 44 H24 -1.5476 5.6711 -2.0917 H 1 <0> 0.0600 45 H25 -0.9816 4.8058 -3.5406 H 1 <0> 0.0610 46 H26 -3.3161 4.6551 -4.3627 H 1 <0> 0.0606 47 H27 -3.8821 5.5204 -2.9138 H 1 <0> 0.0602 48 H28 -2.4916 7.4761 -3.5385 H 1 <0> 0.0556 49 H29 -1.9255 6.6108 -4.9874 H 1 <0> 0.0558 50 H30 -4.2601 6.4602 -5.8095 H 1 <0> 0.0585 51 H31 -4.8261 7.3254 -4.3606 H 1 <0> 0.0584 52 H32 -3.4356 9.2811 -4.9853 H 1 <0> 0.0612 53 H33 -2.8695 8.4158 -6.4342 H 1 <0> 0.0612 54 O3 -4.8935 10.1571 -7.1714 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 13 1 28 9 11 1 29 11 12 1 30 11 13 1 31 11 14 1 32 14 15 1 33 14 40 1 34 14 41 1 35 15 16 1 36 15 42 1 37 15 43 1 38 16 17 1 39 16 44 1 40 16 45 1 41 17 18 1 42 17 46 1 43 17 47 1 44 18 19 1 45 18 48 1 46 18 49 1 47 19 20 1 48 19 50 1 49 19 51 1 50 20 21 1 51 20 52 1 52 20 53 1 53 21 22 2 54 21 54 1 @MOLECULE ZINC08860460 54 54 0 0 0 SMALL USER_CHARGES 8-(3-octyloxiran-2-yl)octanoic acid @ATOM 1 C1 -1.2096 -2.0218 14.5490 C.3 1 <0> -0.1540 2 C2 -1.9443 -1.4644 13.3282 C.3 1 <0> -0.1262 3 C3 -0.9455 -1.2365 12.1919 C.3 1 <0> -0.1213 4 C4 -1.6803 -0.6791 10.9711 C.3 1 <0> -0.1212 5 C5 -0.6814 -0.4512 9.8348 C.3 1 <0> -0.1206 6 C6 -1.4162 0.1062 8.6140 C.3 1 <0> -0.1204 7 C7 -0.4173 0.3341 7.4777 C.3 1 <0> -0.1175 8 C8 -1.1521 0.8915 6.2569 C.3 1 <0> -0.1083 9 C9 -0.1532 1.1194 5.1206 C.3 1 <0> -0.0134 10 H1 0.7233 0.4715 5.1237 H 1 <0> 0.1215 11 C10 -0.7050 1.5658 3.7651 C.3 1 <0> -0.0049 12 H2 -1.7828 1.7004 3.6741 H 1 <0> 0.1225 13 O1 0.0059 2.4526 4.6313 O.3 1 <0> -0.3540 14 C11 0.0111 1.0724 2.5063 C.3 1 <0> -0.1090 15 C12 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1179 16 C13 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1190 17 C14 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1195 18 C15 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1198 19 C16 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0990 20 C17 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1583 21 C18 -0.7893 1.6119 -6.2095 C.2 1 <0> 0.4568 22 O2 -1.7799 2.2925 -6.0856 O.co2 1 <0> -0.6425 23 H3 -1.9212 -2.1841 15.3585 H 1 <0> 0.0528 24 H4 -0.7352 -2.9675 14.2871 H 1 <0> 0.0532 25 H5 -0.4488 -1.3107 14.8711 H 1 <0> 0.0531 26 H6 -2.4187 -0.5186 13.5902 H 1 <0> 0.0601 27 H7 -2.7051 -2.1755 13.0061 H 1 <0> 0.0604 28 H8 -0.4711 -2.1822 11.9300 H 1 <0> 0.0607 29 H9 -0.1847 -0.5254 12.5140 H 1 <0> 0.0604 30 H10 -2.1546 0.2667 11.2330 H 1 <0> 0.0605 31 H11 -2.4410 -1.3902 10.6490 H 1 <0> 0.0610 32 H12 -0.2070 -1.3969 9.5728 H 1 <0> 0.0615 33 H13 0.0793 0.2599 10.1569 H 1 <0> 0.0608 34 H14 -1.8905 1.0519 8.8759 H 1 <0> 0.0616 35 H15 -2.1769 -0.6049 8.2919 H 1 <0> 0.0628 36 H16 0.0571 -0.6117 7.2157 H 1 <0> 0.0653 37 H17 0.3434 1.0452 7.7998 H 1 <0> 0.0635 38 H18 -1.6264 1.8372 6.5188 H 1 <0> 0.0730 39 H19 -1.9128 0.1804 5.9347 H 1 <0> 0.0802 40 H20 0.0259 -0.0175 2.5003 H 1 <0> 0.0805 41 H21 1.0337 1.4497 2.4986 H 1 <0> 0.0729 42 H22 -0.7436 2.6691 1.2728 H 1 <0> 0.0637 43 H23 -1.7514 1.2020 1.2746 H 1 <0> 0.0649 44 H24 0.0021 -0.0041 0.0020 H 1 <0> 0.0611 45 H25 1.0099 1.4631 0.0003 H 1 <0> 0.0602 46 H26 -1.7753 1.2154 -1.2238 H 1 <0> 0.0606 47 H27 -0.7675 2.6825 -1.2255 H 1 <0> 0.0603 48 H28 0.9860 1.4765 -2.4981 H 1 <0> 0.0556 49 H29 -0.0218 0.0093 -2.4963 H 1 <0> 0.0558 50 H30 -1.7991 1.2288 -3.7221 H 1 <0> 0.0585 51 H31 -0.7913 2.6960 -3.7239 H 1 <0> 0.0585 52 H32 0.9622 1.4899 -4.9964 H 1 <0> 0.0612 53 H33 -0.0456 0.0228 -4.9946 H 1 <0> 0.0613 54 O3 -0.3380 1.3004 -7.4347 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 13 1 28 9 11 1 29 11 12 1 30 11 13 1 31 11 14 1 32 14 15 1 33 14 40 1 34 14 41 1 35 15 16 1 36 15 42 1 37 15 43 1 38 16 17 1 39 16 44 1 40 16 45 1 41 17 18 1 42 17 46 1 43 17 47 1 44 18 19 1 45 18 48 1 46 18 49 1 47 19 20 1 48 19 50 1 49 19 51 1 50 20 21 1 51 20 52 1 52 20 53 1 53 21 22 2 54 21 54 1 @MOLECULE ZINC03830182 54 57 0 0 0 SMALL USER_CHARGES 11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde @ATOM 1 C1 2.0775 8.9667 3.6773 C.3 1 <0> -0.1410 2 C2 1.3212 8.8760 2.3504 C.3 1 <0> -0.0204 3 C3 -0.1823 9.0213 2.5911 C.3 1 <0> -0.1090 4 C4 -0.4527 10.3920 3.2214 C.3 1 <0> -0.1602 5 C5 0.0943 11.4643 2.3127 C.2 1 <0> 0.3866 6 O1 -0.3973 12.5735 2.3187 O.2 1 <0> -0.4628 7 C6 1.2163 11.1670 1.4244 C.2 1 <0> -0.2370 8 C7 1.7912 9.9697 1.4230 C.2 1 <0> -0.0213 9 C8 2.9386 9.6657 0.4904 C.3 1 <0> -0.0990 10 C9 2.5431 8.5231 -0.4411 C.3 1 <0> -0.1207 11 C10 1.4497 7.6567 0.1702 C.3 1 <0> -0.0803 12 H1 0.4807 8.1072 -0.0446 H 1 <0> 0.0837 13 C11 1.6105 7.5274 1.6843 C.3 1 <0> -0.0916 14 H2 2.6371 7.2415 1.9134 H 1 <0> 0.1022 15 C12 0.6552 6.4738 2.2511 C.3 1 <0> 0.1146 16 H3 -0.3685 6.7292 1.9772 H 1 <0> 0.0661 17 C13 1.0040 5.0862 1.6848 C.3 1 <0> -0.1464 18 C14 2.0627 5.2958 0.6168 C.3 1 <0> -0.1175 19 C15 1.4908 6.2738 -0.4446 C.3 1 <0> -0.0790 20 H4 0.4859 5.9721 -0.7401 H 1 <0> 0.0936 21 C16 2.4838 6.1004 -1.6022 C.3 1 <0> -0.1245 22 C17 2.7391 4.5703 -1.6227 C.3 1 <0> -0.1185 23 C18 2.4195 4.0543 -0.1994 C.3 1 <0> -0.1105 24 H5 3.2065 3.5976 0.2153 H 1 <0> 0.0925 25 C19 1.2506 3.1039 -0.2402 C.2 1 <0> 0.3590 26 O2 0.4243 3.2003 -1.1155 O.2 1 <0> -0.4168 27 C20 1.1130 2.0333 0.8114 C.3 1 <0> 0.0337 28 O3 -0.0661 1.2664 0.5590 O.3 1 <0> -0.5552 29 C21 3.3071 5.8789 1.2352 C.2 1 <0> 0.3663 30 O4 3.6204 5.5763 2.3616 O.2 1 <0> -0.4531 31 O5 0.7699 6.4470 3.6752 O.3 1 <0> -0.5504 32 H6 3.1479 8.8767 3.4923 H 1 <0> 0.0536 33 H7 1.8698 9.9272 4.1489 H 1 <0> 0.0541 34 H8 1.7536 8.1609 4.3360 H 1 <0> 0.0911 35 H9 -0.5217 8.2356 3.2660 H 1 <0> 0.0921 36 H10 -0.7131 8.9447 1.6422 H 1 <0> 0.0680 37 H11 -0.0041 10.4429 4.1137 H 1 <0> 0.0944 38 H12 -1.5262 10.5326 3.3470 H 1 <0> 0.0943 39 H13 1.5842 11.9336 0.7585 H 1 <0> 0.1315 40 H14 3.8131 9.3745 1.0723 H 1 <0> 0.0829 41 H15 3.1729 10.5516 -0.0998 H 1 <0> 0.0821 42 H16 3.4189 7.9048 -0.6381 H 1 <0> 0.0817 43 H17 2.1833 8.9391 -1.3821 H 1 <0> 0.0789 44 H18 0.1170 4.6305 1.2447 H 1 <0> 0.0778 45 H19 1.3964 4.4490 2.4773 H 1 <0> 0.0911 46 H20 2.0405 6.4293 -2.5421 H 1 <0> 0.0816 47 H21 3.4068 6.6446 -1.4022 H 1 <0> 0.0835 48 H22 3.7817 4.3684 -1.8683 H 1 <0> 0.0781 49 H23 2.0836 4.0915 -2.3501 H 1 <0> 0.0861 50 H24 1.0469 2.4590 1.7138 H 1 <0> 0.0737 51 H25 1.9848 1.3799 0.7810 H 1 <0> 0.0806 52 H26 -0.2185 0.5573 1.1985 H 1 <0> 0.3874 53 H27 3.9188 6.5674 0.6711 H 1 <0> 0.0951 54 H28 0.1856 5.8074 4.1049 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 39 1 18 8 9 1 19 9 10 1 20 9 40 1 21 9 41 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 44 1 35 17 45 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 50 1 53 27 51 1 54 28 52 1 55 29 30 2 56 29 53 1 57 31 54 1 @MOLECULE ZINC03869223 23 23 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 1.4440 1.6654 -2.4145 C.3 1 <0> -0.1733 2 C2 0.0050 1.1455 -2.4871 C.3 1 <0> 0.0750 3 H1 -0.4843 1.5493 -3.3735 H 1 <0> 0.0733 4 C3 -0.7519 1.5932 -1.2329 C.3 1 <0> 0.0823 5 H2 -1.7608 1.1811 -1.2498 H 1 <0> 0.0803 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1186 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0880 8 O1 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3900 9 C5 2.0984 1.1552 -1.1279 C.3 1 <0> 0.2730 10 H4 2.1409 0.0662 -1.1487 H 1 <0> 0.0573 11 O2 3.4228 1.6820 -1.0255 O.3 1 <0> -0.5459 12 C6 -0.7293 1.5795 1.2665 C.3 1 <0> 0.0850 13 O3 -0.1086 1.0118 2.4217 O.3 1 <0> -0.5685 14 O4 -0.8181 3.0203 -1.1991 O.3 1 <0> -0.5417 15 O5 0.0153 -0.2818 -2.5552 O.3 1 <0> -0.5617 16 H5 1.4379 2.7554 -2.4126 H 1 <0> 0.0963 17 H6 2.0061 1.3059 -3.2764 H 1 <0> 0.0845 18 H7 3.8979 1.4003 -0.2318 H 1 <0> 0.3894 19 H8 -0.6666 2.6665 1.3175 H 1 <0> 0.0654 20 H9 -1.7759 1.2772 1.2308 H 1 <0> 0.0619 21 H10 -0.5123 1.2819 3.2578 H 1 <0> 0.3826 22 H11 -1.2743 3.4109 -1.9569 H 1 <0> 0.3806 23 H12 0.4849 -0.6356 -3.3230 H 1 <0> 0.3876 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 18 1 18 12 13 1 19 12 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC03830183 54 57 0 0 0 SMALL USER_CHARGES 11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde @ATOM 1 C1 1.4388 -2.7774 1.1361 C.3 1 <0> -0.1449 2 C2 1.2022 -1.8073 -0.0232 C.3 1 <0> -0.0153 3 C3 2.4350 -0.9393 -0.1926 C.3 1 <0> -0.0956 4 C4 2.4478 0.2261 0.7957 C.3 1 <0> -0.1657 5 C5 1.1866 1.0222 0.5992 C.2 1 <0> 0.3883 6 O1 1.2167 2.2293 0.4801 O.2 1 <0> -0.4587 7 C6 -0.0704 0.2706 0.5253 C.2 1 <0> -0.2356 8 C7 -0.0595 -1.0314 0.2449 C.2 1 <0> -0.0294 9 C8 -1.3910 -1.7587 0.2175 C.3 1 <0> -0.0972 10 C9 -1.4818 -2.6329 -1.0403 C.3 1 <0> -0.1165 11 C10 -0.2423 -3.5173 -1.0970 C.3 1 <0> -0.0914 12 H1 -0.1393 -4.0454 -0.1491 H 1 <0> 0.0918 13 C11 0.9866 -2.6159 -1.3034 C.3 1 <0> -0.0955 14 H2 0.7877 -1.9296 -2.1265 H 1 <0> 0.0943 15 C12 2.1893 -3.4823 -1.6601 C.3 1 <0> 0.1183 16 H3 2.2516 -4.3260 -0.9729 H 1 <0> 0.0661 17 C13 2.0030 -3.9857 -3.1092 C.3 1 <0> -0.1495 18 C14 0.5181 -3.9630 -3.4183 C.3 1 <0> -0.1163 19 C15 -0.2687 -4.5341 -2.2128 C.3 1 <0> -0.0737 20 H4 0.1786 -5.4704 -1.8793 H 1 <0> 0.0945 21 C16 -1.6566 -4.7826 -2.8231 C.3 1 <0> -0.1203 22 C17 -1.3315 -5.3509 -4.2287 C.3 1 <0> -0.1187 23 C18 0.0879 -4.8509 -4.5861 C.3 1 <0> -0.1115 24 H5 0.0900 -4.3152 -5.4305 H 1 <0> 0.0919 25 C19 1.0319 -6.0169 -4.7291 C.2 1 <0> 0.3595 26 O2 0.8203 -7.0424 -4.1276 O.2 1 <0> -0.4163 27 C20 2.2399 -5.9030 -5.6228 C.3 1 <0> 0.0326 28 O3 2.9727 -7.1294 -5.5917 O.3 1 <0> -0.5550 29 C21 0.0781 -2.5465 -3.6843 C.2 1 <0> 0.3604 30 O4 0.8766 -1.7296 -4.0761 O.2 1 <0> -0.4472 31 O5 3.3851 -2.7041 -1.5790 O.3 1 <0> -0.5481 32 H6 0.5446 -3.3805 1.2934 H 1 <0> 0.0621 33 H7 2.2795 -3.4292 0.8986 H 1 <0> 0.0663 34 H8 1.6608 -2.2136 2.0421 H 1 <0> 0.0600 35 H9 3.3238 -1.5498 -0.0335 H 1 <0> 0.1053 36 H10 2.4543 -0.5440 -1.2082 H 1 <0> 0.0697 37 H11 2.4835 -0.1293 1.7297 H 1 <0> 0.0869 38 H12 3.3228 0.8518 0.6198 H 1 <0> 0.0907 39 H13 -1.0096 0.7761 0.6947 H 1 <0> 0.1334 40 H14 -1.4781 -2.3882 1.1031 H 1 <0> 0.0874 41 H15 -2.2017 -1.0301 0.2114 H 1 <0> 0.0806 42 H16 -1.5220 -1.9992 -1.9262 H 1 <0> 0.0666 43 H17 -2.3755 -3.2551 -0.9926 H 1 <0> 0.0852 44 H18 2.3810 -5.0049 -3.1899 H 1 <0> 0.0744 45 H19 2.5349 -3.3389 -3.8069 H 1 <0> 0.0956 46 H20 -2.2114 -5.5117 -2.2325 H 1 <0> 0.0814 47 H21 -2.2134 -3.8491 -2.9052 H 1 <0> 0.0779 48 H22 -2.0527 -4.9810 -4.9575 H 1 <0> 0.0782 49 H23 -1.3493 -6.4405 -4.2056 H 1 <0> 0.0864 50 H24 1.9449 -5.7146 -6.5595 H 1 <0> 0.0725 51 H25 2.8762 -5.0906 -5.2720 H 1 <0> 0.0821 52 H26 3.7654 -7.1282 -6.1456 H 1 <0> 0.3877 53 H27 -0.9514 -2.2618 -3.5245 H 1 <0> 0.1019 54 H28 4.1896 -3.1956 -1.7942 H 1 <0> 0.3725 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 39 1 18 8 9 1 19 9 10 1 20 9 40 1 21 9 41 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 44 1 35 17 45 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 50 1 53 27 51 1 54 28 52 1 55 29 30 2 56 29 53 1 57 31 54 1 @MOLECULE ZINC03830184 54 57 0 0 0 SMALL USER_CHARGES 11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde @ATOM 1 C1 2.0204 1.7417 -1.2861 C.3 1 <0> -0.1517 2 C2 1.3054 2.2059 0.0014 C.3 1 <0> -0.0070 3 C3 1.2687 3.7110 -0.0793 C.3 1 <0> -0.1036 4 C4 -0.0218 4.2876 -0.6420 C.3 1 <0> -0.1496 5 C5 -1.2148 3.6035 -0.0161 C.2 1 <0> 0.3973 6 O1 -2.1649 4.2379 0.4048 O.2 1 <0> -0.4654 7 C6 -1.1829 2.1400 0.0585 C.2 1 <0> -0.2378 8 C7 -0.0184 1.5037 0.0103 C.2 1 <0> -0.0120 9 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0917 10 C9 1.0615 -0.6038 0.8808 C.3 1 <0> -0.1145 11 C10 2.3347 0.1798 1.1418 C.3 1 <0> -0.0633 12 H1 3.0938 -0.0936 0.4162 H 1 <0> 0.0982 13 C11 2.1348 1.6934 1.1544 C.3 1 <0> -0.0551 14 H2 3.1215 2.1339 0.9910 H 1 <0> 0.0634 15 C12 1.7150 2.1001 2.5571 C.3 1 <0> 0.1157 16 H3 1.0462 1.3321 2.9689 H 1 <0> 0.0637 17 C13 3.0058 2.1251 3.4147 C.3 1 <0> -0.1356 18 C14 3.7317 0.8211 3.1800 C.3 1 <0> -0.1073 19 C15 2.7912 -0.2216 2.5476 C.3 1 <0> -0.0827 20 H4 1.9030 -0.3727 3.1811 H 1 <0> 0.1016 21 C16 3.6516 -1.4972 2.5831 C.3 1 <0> -0.1254 22 C17 4.4415 -1.3778 3.9124 C.3 1 <0> -0.1130 23 C18 4.2222 0.0696 4.4276 C.3 1 <0> -0.1178 24 H5 5.0590 0.4987 4.7676 H 1 <0> 0.0962 25 C19 3.1968 0.0656 5.5250 C.2 1 <0> 0.3564 26 O2 2.0245 0.1747 5.2564 O.2 1 <0> -0.4131 27 C20 3.6308 -0.0745 6.9613 C.3 1 <0> 0.0373 28 O3 2.4819 -0.0506 7.8106 O.3 1 <0> -0.5553 29 C21 4.9449 1.0553 2.3057 C.2 1 <0> 0.3504 30 O4 5.0655 0.4525 1.2663 O.2 1 <0> -0.4346 31 O5 1.0625 3.3554 2.6250 O.3 1 <0> -0.5511 32 H6 1.4213 2.0172 -2.1540 H 1 <0> 0.0589 33 H7 2.9973 2.2207 -1.3521 H 1 <0> 0.0604 34 H8 2.1475 0.6594 -1.2611 H 1 <0> 0.0636 35 H9 1.5111 4.1861 0.8592 H 1 <0> 0.0967 36 H10 2.0807 4.0151 -0.7744 H 1 <0> 0.0627 37 H11 -0.0668 5.2655 -0.4379 H 1 <0> 0.0801 38 H12 -0.0452 4.1469 -1.7280 H 1 <0> 0.0932 39 H13 -2.1054 1.5842 0.1527 H 1 <0> 0.1312 40 H14 -0.9808 -0.3689 0.3284 H 1 <0> 0.0754 41 H15 0.1475 -0.3529 -1.0265 H 1 <0> 0.0820 42 H16 0.6085 -0.8351 1.8532 H 1 <0> 0.0610 43 H17 1.3574 -1.5692 0.4460 H 1 <0> 0.0645 44 H18 2.7539 2.2920 4.4531 H 1 <0> 0.0783 45 H19 3.6340 2.9572 3.0684 H 1 <0> 0.0736 46 H20 3.0114 -2.3834 2.6043 H 1 <0> 0.0681 47 H21 4.3231 -1.5450 1.7295 H 1 <0> 0.0864 48 H22 4.0546 -2.0892 4.6418 H 1 <0> 0.0724 49 H23 5.5012 -1.5547 3.7400 H 1 <0> 0.0804 50 H24 4.1151 -0.9413 7.0801 H 1 <0> 0.0727 51 H25 4.2932 0.7507 7.2228 H 1 <0> 0.0807 52 H26 2.6867 -0.1364 8.7518 H 1 <0> 0.3878 53 H27 5.7027 1.7614 2.6115 H 1 <0> 0.0994 54 H28 0.8000 3.6143 3.5189 H 1 <0> 0.3783 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 39 1 18 8 9 1 19 9 10 1 20 9 40 1 21 9 41 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 44 1 35 17 45 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 50 1 53 27 51 1 54 28 52 1 55 29 30 2 56 29 53 1 57 31 54 1 @MOLECULE ZINC00164556 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1782 1.7804 0.0004 C.ar 1 <0> -0.1204 2 C2 1.1680 3.1594 0.0079 C.ar 1 <0> -0.0648 3 C3 -0.0498 3.8464 0.0232 C.ar 1 <0> -0.1812 4 C4 -1.2498 3.1282 0.0308 C.ar 1 <0> -0.0542 5 C5 -1.2236 1.7486 0.0174 C.ar 1 <0> -0.0502 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0783 7 Cl1 -2.7113 0.8540 0.0196 Cl 1 <0> -0.0599 8 C7 -0.0687 5.3180 0.0308 C.2 1 <0> 0.3825 9 O1 -1.1264 5.9107 0.0441 O.2 1 <0> -0.4525 10 H1 2.1183 1.2489 -0.0111 H 1 <0> 0.1409 11 H2 2.0986 3.7076 0.0016 H 1 <0> 0.1411 12 H3 -2.1943 3.6518 0.0430 H 1 <0> 0.1440 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1395 14 H5 0.8595 5.8700 0.0245 H 1 <0> 0.1135 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC03830185 54 57 0 0 0 SMALL USER_CHARGES 11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde @ATOM 1 C1 1.9698 1.8887 1.3974 C.3 1 <0> -0.1486 2 C2 1.3935 2.1088 0.0001 C.3 1 <0> -0.0202 3 C3 -0.0186 1.5225 0.0104 C.3 1 <0> -0.1122 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1592 5 C5 0.7349 -0.4485 -1.2482 C.2 1 <0> 0.3886 6 O1 0.2995 -1.3288 -1.9631 O.2 1 <0> -0.4585 7 C6 1.9960 0.2378 -1.5504 C.2 1 <0> -0.2436 8 C7 2.2889 1.3993 -0.9719 C.2 1 <0> -0.0112 9 C8 3.6136 2.0506 -1.3275 C.3 1 <0> -0.1000 10 C9 3.2898 3.4420 -1.8730 C.3 1 <0> -0.1074 11 C10 2.5597 4.2612 -0.8148 C.3 1 <0> -0.0833 12 H1 2.2645 5.1945 -1.3356 H 1 <0> 0.1022 13 C11 1.2876 3.5941 -0.3199 C.3 1 <0> -0.0556 14 H2 0.5708 3.6522 -1.1871 H 1 <0> 0.0762 15 C12 0.6005 4.3584 0.8023 C.3 1 <0> 0.1174 16 H3 -0.0979 3.6699 1.3121 H 1 <0> 0.0581 17 C13 1.5187 4.9583 1.8652 C.3 1 <0> -0.1413 18 C14 2.7279 5.6193 1.2622 C.3 1 <0> -0.1057 19 C15 3.4596 4.6152 0.3403 C.3 1 <0> -0.0699 20 H4 3.7371 3.7117 0.8948 H 1 <0> 0.0981 21 C16 4.7448 5.3772 -0.0081 C.3 1 <0> -0.1241 22 C17 5.1121 6.0980 1.3160 C.3 1 <0> -0.1105 23 C18 3.8493 6.0509 2.2143 C.3 1 <0> -0.1166 24 H5 3.6279 6.9435 2.6072 H 1 <0> 0.0924 25 C19 4.0436 5.0725 3.3360 C.2 1 <0> 0.3560 26 O2 3.8015 3.9018 3.1649 O.2 1 <0> -0.4115 27 C20 4.5408 5.5511 4.6757 C.3 1 <0> 0.0369 28 O3 4.6427 4.4414 5.5702 O.3 1 <0> -0.5552 29 C21 2.3066 6.8562 0.5005 C.2 1 <0> 0.3572 30 O4 2.5458 6.9495 -0.6795 O.2 1 <0> -0.4318 31 O5 -0.2196 5.3885 0.2318 O.3 1 <0> -0.5695 32 H6 1.9946 0.8211 1.6162 H 1 <0> 0.0578 33 H7 2.9815 2.2920 1.4409 H 1 <0> 0.0762 34 H8 1.3446 2.3958 2.1323 H 1 <0> 0.0639 35 H9 -0.5480 1.8797 -0.8699 H 1 <0> 0.0703 36 H10 -0.5302 1.8657 0.9072 H 1 <0> 0.0805 37 H11 0.4682 -0.3356 0.8223 H 1 <0> 0.0930 38 H12 -1.0227 -0.3851 -0.0208 H 1 <0> 0.0926 39 H13 2.6739 -0.1807 -2.2802 H 1 <0> 0.1344 40 H14 4.2425 2.1317 -0.4443 H 1 <0> 0.0859 41 H15 4.1198 1.4619 -2.0912 H 1 <0> 0.0771 42 H16 2.6533 3.3448 -2.7539 H 1 <0> 0.0651 43 H17 4.2128 3.9486 -2.1533 H 1 <0> 0.0742 44 H18 0.9506 5.7195 2.4310 H 1 <0> 0.0670 45 H19 1.7989 4.1883 2.5865 H 1 <0> 0.1018 46 H20 5.5324 4.6699 -0.2867 H 1 <0> 0.0684 47 H21 4.5797 6.0856 -0.8160 H 1 <0> 0.0844 48 H22 5.9363 5.5798 1.8080 H 1 <0> 0.0723 49 H23 5.3909 7.1333 1.1176 H 1 <0> 0.0794 50 H24 5.4401 5.9743 4.5657 H 1 <0> 0.0724 51 H25 3.8423 6.2825 5.0823 H 1 <0> 0.0798 52 H26 4.9576 4.6761 6.4539 H 1 <0> 0.3874 53 H27 1.7917 7.6561 1.0119 H 1 <0> 0.0931 54 H28 -0.6924 5.9218 0.8853 H 1 <0> 0.3760 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 39 1 18 8 9 1 19 9 10 1 20 9 40 1 21 9 41 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 44 1 35 17 45 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 50 1 53 27 51 1 54 28 52 1 55 29 30 2 56 29 53 1 57 31 54 1 @MOLECULE ZINC03869764 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4028 1.1336 -0.5135 C.ar 1 <0> -0.0515 2 C2 1.6230 1.7617 -0.3951 C.ar 1 <0> -0.1501 3 C3 2.5982 1.2372 0.4442 C.ar 1 <0> 0.1374 4 C4 2.3478 0.0775 1.1676 C.ar 1 <0> -0.1477 5 C5 1.1306 -0.5573 1.0554 C.ar 1 <0> -0.0420 6 C6 0.1464 -0.0333 0.2123 C.ar 1 <0> -0.0733 7 C7 -1.1583 -0.7090 0.0892 C.2 1 <0> 0.2072 8 C8 -1.1829 -2.0556 -0.1173 C.2 1 <0> -0.0902 9 C9 -2.4306 -2.7206 -0.2374 C.2 1 <0> 0.4120 10 O1 -2.4918 -3.9256 -0.4224 O.2 1 <0> -0.4485 11 C10 -3.6480 -1.9008 -0.1296 C.ar 1 <0> -0.2617 12 C11 -4.9221 -2.4744 -0.2356 C.ar 1 <0> 0.2214 13 C12 -6.0415 -1.6707 -0.1284 C.ar 1 <0> -0.2042 14 C13 -5.9021 -0.3029 0.0825 C.ar 1 <0> 0.1956 15 C14 -4.6453 0.2714 0.1879 C.ar 1 <0> -0.1806 16 C15 -3.5101 -0.5183 0.0840 C.ar 1 <0> 0.1811 17 O2 -2.2795 0.0253 0.1904 O.3 1 <0> -0.2028 18 O3 -7.0083 0.4773 0.1858 O.3 1 <0> -0.4864 19 O4 -5.0560 -3.8090 -0.4423 O.3 1 <0> -0.4721 20 O5 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.2706 21 C16 0.2806 -3.3535 -1.4714 C.3 1 <0> 0.2217 22 H1 -0.5921 -3.8967 -1.8339 H 1 <0> 0.0692 23 C17 1.4552 -4.3223 -1.3118 C.3 1 <0> 0.0696 24 H2 1.1746 -5.1258 -0.6308 H 1 <0> 0.0714 25 C18 1.8103 -4.9118 -2.6803 C.3 1 <0> 0.0802 26 H3 0.9661 -5.4880 -3.0593 H 1 <0> 0.0787 27 C19 2.1271 -3.7689 -3.6496 C.3 1 <0> 0.0921 28 H4 2.3271 -4.1766 -4.6406 H 1 <0> 0.0730 29 C20 0.9266 -2.8214 -3.7190 C.3 1 <0> 0.1129 30 H5 0.0624 -3.3577 -4.1110 H 1 <0> 0.0770 31 O6 0.6302 -2.3333 -2.4090 O.3 1 <0> -0.3641 32 C21 1.2576 -1.6449 -4.6394 C.3 1 <0> 0.0911 33 O7 0.0996 -0.8226 -4.7966 O.3 1 <0> -0.5681 34 O8 3.2748 -3.0544 -3.1867 O.3 1 <0> -0.5269 35 O9 2.9511 -5.7629 -2.5527 O.3 1 <0> -0.5468 36 O10 2.5837 -3.6219 -0.7848 O.3 1 <0> -0.5192 37 O11 3.7999 1.8595 0.5576 O.3 1 <0> -0.4968 38 H6 -0.3562 1.5445 -1.1627 H 1 <0> 0.1327 39 H7 1.8221 2.6631 -0.9557 H 1 <0> 0.1355 40 H8 3.1089 -0.3269 1.8185 H 1 <0> 0.1375 41 H9 0.9369 -1.4588 1.6178 H 1 <0> 0.1355 42 H10 -7.0267 -2.1057 -0.2091 H 1 <0> 0.1514 43 H11 -4.5498 1.3347 0.3513 H 1 <0> 0.1556 44 H12 -7.3414 0.5700 1.0889 H 1 <0> 0.4044 45 H13 -5.1070 -4.3298 0.3709 H 1 <0> 0.4032 46 H14 2.0641 -1.0568 -4.2015 H 1 <0> 0.0694 47 H15 1.5703 -2.0221 -5.6131 H 1 <0> 0.0628 48 H16 0.2367 -0.0555 -5.3691 H 1 <0> 0.3822 49 H17 4.0726 -3.5961 -3.1145 H 1 <0> 0.3838 50 H18 2.8218 -6.5059 -1.9475 H 1 <0> 0.3864 51 H19 2.4276 -3.2186 0.0801 H 1 <0> 0.3767 52 H20 3.8337 2.5247 1.2586 H 1 <0> 0.3949 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC03869766 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4119 1.1329 -0.5116 C.ar 1 <0> -0.0516 2 C2 1.6334 1.7582 -0.3918 C.ar 1 <0> -0.1507 3 C3 2.6068 1.2310 0.4481 C.ar 1 <0> 0.1361 4 C4 2.3531 0.0715 1.1706 C.ar 1 <0> -0.1503 5 C5 1.1345 -0.5606 1.0570 C.ar 1 <0> -0.0408 6 C6 0.1523 -0.0338 0.2133 C.ar 1 <0> -0.0740 7 C7 -1.1539 -0.7065 0.0888 C.2 1 <0> 0.2058 8 C8 -1.1814 -2.0529 -0.1182 C.2 1 <0> -0.0897 9 C9 -2.4305 -2.7150 -0.2397 C.2 1 <0> 0.4102 10 O1 -2.4943 -3.9199 -0.4252 O.2 1 <0> -0.4429 11 C10 -3.6461 -1.8925 -0.1328 C.ar 1 <0> -0.2614 12 C11 -4.9214 -2.4631 -0.2402 C.ar 1 <0> 0.2216 13 C12 -6.0390 -1.6569 -0.1338 C.ar 1 <0> -0.2041 14 C13 -5.8968 -0.2895 0.0777 C.ar 1 <0> 0.1953 15 C14 -4.6387 0.2819 0.1845 C.ar 1 <0> -0.1806 16 C15 -3.5052 -0.5104 0.0814 C.ar 1 <0> 0.1806 17 O2 -2.2735 0.0303 0.1892 O.3 1 <0> -0.2028 18 O3 -7.0013 0.4932 0.1802 O.3 1 <0> -0.4865 19 O4 -5.0581 -3.7974 -0.4475 O.3 1 <0> -0.4719 20 O5 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.2717 21 C16 0.2806 -3.3535 -1.4714 C.3 1 <0> 0.2242 22 H1 -0.5921 -3.8967 -1.8339 H 1 <0> 0.0738 23 C17 1.4552 -4.3223 -1.3118 C.3 1 <0> 0.0673 24 H2 2.3164 -3.7878 -0.9109 H 1 <0> 0.0886 25 C18 1.8103 -4.9118 -2.6803 C.3 1 <0> 0.0859 26 H3 0.9661 -5.4880 -3.0593 H 1 <0> 0.0753 27 C19 2.1271 -3.7689 -3.6496 C.3 1 <0> 0.0884 28 H4 2.3271 -4.1766 -4.6406 H 1 <0> 0.0852 29 C20 0.9266 -2.8214 -3.7190 C.3 1 <0> 0.1103 30 H5 0.0624 -3.3577 -4.1110 H 1 <0> 0.0828 31 O6 0.6302 -2.3333 -2.4090 O.3 1 <0> -0.3703 32 C21 1.2576 -1.6449 -4.6394 C.3 1 <0> 0.0905 33 O7 0.0996 -0.8226 -4.7966 O.3 1 <0> -0.5670 34 O8 3.2748 -3.0544 -3.1867 O.3 1 <0> -0.5442 35 O9 2.9511 -5.7629 -2.5527 O.3 1 <0> -0.5548 36 O10 1.0878 -5.3749 -0.4178 O.3 1 <0> -0.5556 37 O11 3.8097 1.8505 0.5627 O.3 1 <0> -0.4971 38 H6 -0.3456 1.5459 -1.1612 H 1 <0> 0.1337 39 H7 1.8350 2.6594 -0.9517 H 1 <0> 0.1363 40 H8 3.1127 -0.3350 1.8219 H 1 <0> 0.1369 41 H9 0.9384 -1.4620 1.6187 H 1 <0> 0.1360 42 H10 -7.0252 -2.0897 -0.2155 H 1 <0> 0.1514 43 H11 -4.5410 1.3449 0.3483 H 1 <0> 0.1554 44 H12 -7.3350 0.5863 1.0830 H 1 <0> 0.4044 45 H13 -5.1112 -4.3183 0.3655 H 1 <0> 0.4034 46 H14 2.0641 -1.0568 -4.2015 H 1 <0> 0.0692 47 H15 1.5703 -2.0221 -5.6131 H 1 <0> 0.0648 48 H16 0.2367 -0.0555 -5.3691 H 1 <0> 0.3831 49 H17 4.0726 -3.5961 -3.1145 H 1 <0> 0.3882 50 H18 2.8218 -6.5059 -1.9475 H 1 <0> 0.3954 51 H19 0.8460 -5.0720 0.4681 H 1 <0> 0.3927 52 H20 3.8445 2.5152 1.2641 H 1 <0> 0.3954 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC43284771 108 107 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1212 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1206 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1207 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1205 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1208 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1203 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1211 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1201 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1205 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1194 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1102 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1103 16 C16 -9.9007 -14.3970 0.0193 C.2 1 <0> 0.4563 17 O1 -8.8463 -14.9868 0.0060 O.2 1 <0> -0.5156 18 O2 -11.0539 -15.0839 0.0266 O.3 1 <0> -0.3127 19 C17 -10.9597 -16.5098 0.0180 C.3 1 <0> 0.0732 20 C18 -12.3655 -17.1137 0.0282 C.3 1 <0> 0.0907 21 H1 -12.2943 -18.1982 0.1113 H 1 <0> 0.1167 22 C19 -13.1493 -16.5612 1.2204 C.3 1 <0> 0.0605 23 O3 -13.1431 -15.1330 1.1738 O.3 1 <0> -0.5422 24 O4 -13.0395 -16.7721 -1.1846 O.3 1 <0> -0.3312 25 C20 -13.9520 -17.6442 -1.6412 C.2 1 <0> 0.4588 26 O5 -14.1713 -18.6639 -1.0312 O.2 1 <0> -0.5085 27 C21 -14.7031 -17.3515 -2.9144 C.3 1 <0> -0.1135 28 C22 -15.6746 -18.4964 -3.2082 C.3 1 <0> -0.1099 29 C23 -16.4371 -18.1993 -4.5009 C.3 1 <0> -0.1200 30 C24 -17.4086 -19.3442 -4.7947 C.3 1 <0> -0.1203 31 C25 -18.1711 -19.0470 -6.0874 C.3 1 <0> -0.1203 32 C26 -19.1426 -20.1920 -6.3811 C.3 1 <0> -0.1210 33 C27 -19.9052 -19.8948 -7.6739 C.3 1 <0> -0.1204 34 C28 -20.8766 -21.0397 -7.9676 C.3 1 <0> -0.1208 35 C29 -21.6392 -20.7426 -9.2603 C.3 1 <0> -0.1205 36 C30 -22.6107 -21.8875 -9.5541 C.3 1 <0> -0.1207 37 C31 -23.3732 -21.5903 -10.8468 C.3 1 <0> -0.1206 38 C32 -24.3447 -22.7352 -11.1405 C.3 1 <0> -0.1212 39 C33 -25.1072 -22.4381 -12.4333 C.3 1 <0> -0.1213 40 C34 -26.0787 -23.5830 -12.7270 C.3 1 <0> -0.1262 41 C35 -26.8412 -23.2858 -14.0197 C.3 1 <0> -0.1543 42 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0534 43 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 44 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 45 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 46 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 47 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 48 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 49 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 50 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 51 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0603 52 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 53 H13 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0604 54 H14 -2.3000 -4.4840 0.8900 H 1 <0> 0.0603 55 H15 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 56 H16 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 57 H17 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 58 H18 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 59 H19 -6.1874 -6.3604 0.9170 H 1 <0> 0.0603 60 H20 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0604 61 H21 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0606 62 H22 -5.1293 -8.6028 0.8949 H 1 <0> 0.0605 63 H23 -7.6020 -8.4198 0.9195 H 1 <0> 0.0609 64 H24 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0611 65 H25 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0623 66 H26 -6.5439 -10.6622 0.8973 H 1 <0> 0.0622 67 H27 -9.0167 -10.4792 0.9219 H 1 <0> 0.0643 68 H28 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0646 69 H29 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0710 70 H30 -7.9586 -12.7217 0.8998 H 1 <0> 0.0708 71 H31 -10.4313 -12.5386 0.9244 H 1 <0> 0.1056 72 H32 -10.4483 -12.5291 -0.8555 H 1 <0> 0.1051 73 H33 -10.4316 -16.8336 -0.8788 H 1 <0> 0.0764 74 H34 -10.4146 -16.8432 0.9011 H 1 <0> 0.0874 75 H35 -14.1771 -16.9217 1.1779 H 1 <0> 0.0534 76 H36 -12.6847 -16.8966 2.1476 H 1 <0> 0.0623 77 H37 -13.6228 -14.7137 1.9013 H 1 <0> 0.3747 78 H38 -15.2607 -16.4217 -2.8018 H 1 <0> 0.1079 79 H39 -13.9966 -17.2540 -3.7388 H 1 <0> 0.1068 80 H40 -15.1170 -19.4262 -3.3208 H 1 <0> 0.0720 81 H41 -16.3811 -18.5940 -2.3839 H 1 <0> 0.0719 82 H42 -16.9947 -17.2695 -4.3883 H 1 <0> 0.0650 83 H43 -15.7307 -18.1017 -5.3252 H 1 <0> 0.0649 84 H44 -16.8510 -20.2740 -4.9073 H 1 <0> 0.0625 85 H45 -18.1151 -19.4418 -3.9703 H 1 <0> 0.0624 86 H46 -18.7287 -18.1173 -5.9748 H 1 <0> 0.0612 87 H47 -17.4647 -18.9495 -6.9117 H 1 <0> 0.0611 88 H48 -18.5850 -21.1217 -6.4937 H 1 <0> 0.0607 89 H49 -19.8491 -20.2895 -5.5568 H 1 <0> 0.0606 90 H50 -20.4628 -18.9650 -7.5612 H 1 <0> 0.0604 91 H51 -19.1987 -19.7972 -8.4982 H 1 <0> 0.0604 92 H52 -20.3190 -21.9695 -8.0802 H 1 <0> 0.0603 93 H53 -21.5831 -21.1373 -7.1433 H 1 <0> 0.0603 94 H54 -22.1968 -19.8128 -9.1477 H 1 <0> 0.0603 95 H55 -20.9327 -20.6450 -10.0846 H 1 <0> 0.0603 96 H56 -22.0531 -22.8173 -9.6667 H 1 <0> 0.0604 97 H57 -23.3171 -21.9850 -8.7297 H 1 <0> 0.0603 98 H58 -23.9308 -20.6605 -10.7342 H 1 <0> 0.0604 99 H59 -22.6667 -21.4927 -11.6711 H 1 <0> 0.0604 100 H60 -23.7871 -23.6650 -11.2531 H 1 <0> 0.0605 101 H61 -25.0512 -22.8328 -10.3162 H 1 <0> 0.0605 102 H62 -25.6648 -21.5083 -12.3206 H 1 <0> 0.0605 103 H63 -24.4008 -22.3405 -13.2576 H 1 <0> 0.0605 104 H64 -25.5211 -24.5128 -12.8396 H 1 <0> 0.0602 105 H65 -26.7852 -23.6806 -11.9027 H 1 <0> 0.0602 106 H66 -27.3988 -22.3560 -13.9071 H 1 <0> 0.0533 107 H67 -26.1348 -23.1883 -14.8440 H 1 <0> 0.0533 108 H68 -27.5333 -24.1015 -14.2290 H 1 <0> 0.0534 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 45 1 7 2 46 1 8 3 4 1 9 3 47 1 10 3 48 1 11 4 5 1 12 4 49 1 13 4 50 1 14 5 6 1 15 5 51 1 16 5 52 1 17 6 7 1 18 6 53 1 19 6 54 1 20 7 8 1 21 7 55 1 22 7 56 1 23 8 9 1 24 8 57 1 25 8 58 1 26 9 10 1 27 9 59 1 28 9 60 1 29 10 11 1 30 10 61 1 31 10 62 1 32 11 12 1 33 11 63 1 34 11 64 1 35 12 13 1 36 12 65 1 37 12 66 1 38 13 14 1 39 13 67 1 40 13 68 1 41 14 15 1 42 14 69 1 43 14 70 1 44 15 16 1 45 15 71 1 46 15 72 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 73 1 52 19 74 1 53 20 21 1 54 20 22 1 55 20 24 1 56 22 23 1 57 22 75 1 58 22 76 1 59 23 77 1 60 24 25 1 61 25 26 2 62 25 27 1 63 27 28 1 64 27 78 1 65 27 79 1 66 28 29 1 67 28 80 1 68 28 81 1 69 29 30 1 70 29 82 1 71 29 83 1 72 30 31 1 73 30 84 1 74 30 85 1 75 31 32 1 76 31 86 1 77 31 87 1 78 32 33 1 79 32 88 1 80 32 89 1 81 33 34 1 82 33 90 1 83 33 91 1 84 34 35 1 85 34 92 1 86 34 93 1 87 35 36 1 88 35 94 1 89 35 95 1 90 36 37 1 91 36 96 1 92 36 97 1 93 37 38 1 94 37 98 1 95 37 99 1 96 38 39 1 97 38 100 1 98 38 101 1 99 39 40 1 100 39 102 1 101 39 103 1 102 40 41 1 103 40 104 1 104 40 105 1 105 41 106 1 106 41 107 1 107 41 108 1 @MOLECULE ZINC00391200 15 14 0 0 0 SMALL USER_CHARGES (2R)-2-methylbutanedioic acid @ATOM 1 C1 -2.4533 0.1281 1.3218 C.3 1 <0> -0.1189 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1130 3 H1 -2.3667 0.2518 -0.8272 H 1 <0> 0.0647 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1306 5 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4625 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6434 7 C5 -3.7910 1.6621 -0.0948 C.2 1 <0> 0.4662 8 O2 -3.8055 2.8680 -0.1682 O.co2 1 <0> -0.6502 9 H2 -2.5655 0.8061 2.1678 H 1 <0> 0.0269 10 H3 -3.2721 -0.5914 1.3217 H 1 <0> 0.0406 11 H4 -1.5042 -0.4015 1.4040 H 1 <0> 0.0677 12 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0567 13 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0596 14 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7972 15 O4 -4.9437 0.9746 -0.1144 O.co2 1 <0> -0.7916 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 14 1 13 7 8 2 14 7 15 1 @MOLECULE ZINC12493443 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3941 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5197 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2561 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.0978 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5746 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6438 7 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5052 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4280 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2393 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4474 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.3030 12 H1 3.2875 3.9499 -0.6050 H 1 <0> 0.1166 13 C7 4.0652 3.8823 1.4291 C.3 1 <0> -0.1943 14 C8 5.2886 4.8260 1.4130 C.3 1 <0> 0.0823 15 H2 6.0527 4.4725 2.1053 H 1 <0> 0.0846 16 C9 5.8008 4.7517 -0.0425 C.3 1 <0> 0.0885 17 H3 5.3855 5.5683 -0.6331 H 1 <0> 0.0999 18 O2 5.3237 3.4812 -0.5394 O.3 1 <0> -0.3525 19 C10 7.3298 4.7983 -0.0721 C.3 1 <0> 0.0853 20 O3 7.7788 4.8459 -1.4279 O.3 1 <0> -0.5654 21 O4 4.8961 6.1603 1.7411 O.3 1 <0> -0.5529 22 H4 -0.9686 1.8618 0.0259 H 1 <0> 0.2206 23 H5 5.4770 0.9040 -0.0462 H 1 <0> 0.2259 24 H6 3.1607 4.4340 1.6849 H 1 <0> 0.1064 25 H7 4.2246 3.0624 2.1294 H 1 <0> 0.0936 26 H8 7.6765 5.6861 0.4569 H 1 <0> 0.0718 27 H9 7.7300 3.9075 0.4121 H 1 <0> 0.0593 28 H10 8.7406 4.8772 -1.5228 H 1 <0> 0.3868 29 H11 4.5120 6.2515 2.6238 H 1 <0> 0.3902 30 H12 -0.8330 -0.4976 0.0077 H 1 <0> 0.4280 @BOND 1 1 6 1 2 1 2 2 3 1 22 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 30 1 12 8 9 2 13 9 10 1 14 9 23 1 15 10 11 1 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 24 1 21 13 25 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 26 1 30 19 27 1 31 20 28 1 32 21 29 1 @MOLECULE ZINC00391199 15 14 0 0 0 SMALL USER_CHARGES (2S)-2-methylbutanedioic acid @ATOM 1 C1 3.3764 3.1100 1.2939 C.3 1 <0> -0.1189 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.1130 3 H1 3.2098 3.0974 -0.8538 H 1 <0> 0.0647 4 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.1306 5 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4625 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6434 7 C5 2.7550 5.0494 -0.1210 C.2 1 <0> 0.4662 8 O2 1.7331 5.6907 -0.1878 O.co2 1 <0> -0.6503 9 H2 3.3338 2.0241 1.3781 H 1 <0> 0.0677 10 H3 4.4173 3.4333 1.2857 H 1 <0> 0.0406 11 H4 2.8627 3.5607 2.1431 H 1 <0> 0.0269 12 H5 0.7272 3.4820 -0.8762 H 1 <0> 0.0595 13 H6 0.7441 3.4725 0.9036 H 1 <0> 0.0568 14 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7972 15 O4 3.9426 5.6742 -0.1503 O.co2 1 <0> -0.7916 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 14 1 13 7 8 2 14 7 15 1 @MOLECULE ZINC05922974 17 16 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1510 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0934 3 C3 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1390 4 H1 -2.1517 -0.0361 1.1822 H 1 <0> 0.0727 5 C4 -2.8412 1.4380 2.5937 C.3 1 <0> 0.1031 6 O1 -4.1402 0.8457 2.6540 O.3 1 <0> -0.5430 7 C5 -2.9286 1.6466 0.1242 C.2 1 <0> 0.4669 8 O2 -2.3815 2.4166 -0.6292 O.co2 1 <0> -0.6437 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0383 10 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0392 11 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0832 12 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0417 13 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0606 14 H7 -2.2402 1.0819 3.4303 H 1 <0> 0.0281 15 H8 -2.9336 2.5227 2.6484 H 1 <0> 0.0337 16 H9 -4.6284 1.0499 3.4634 H 1 <0> 0.3567 17 O3 -4.2173 1.3229 -0.0661 O.co2 1 <0> -0.7539 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 1 12 5 14 1 13 5 15 1 14 6 16 1 15 7 8 2 16 7 17 1 @MOLECULE ZINC08860471 53 52 0 0 0 SMALL USER_CHARGES 9-hydroperoxyoctadeca-10,12-dienoic acid @ATOM 1 C1 -6.2558 -1.2633 -10.2841 C.3 1 <0> -0.1542 2 C2 -4.7876 -0.8549 -10.4206 C.3 1 <0> -0.1254 3 C3 -4.0554 -1.1375 -9.1072 C.3 1 <0> -0.1217 4 C4 -2.5873 -0.7290 -9.2437 C.3 1 <0> -0.1137 5 C5 -1.8550 -1.0116 -7.9304 C.3 1 <0> -0.1038 6 C6 -0.4090 -0.6093 -8.0648 C.2 1 <0> -0.1388 7 C7 0.1325 0.2267 -7.1855 C.2 1 <0> -0.1382 8 C8 -0.6364 0.6533 -6.0061 C.2 1 <0> -0.1175 9 C9 -0.0636 1.4134 -5.0789 C.2 1 <0> -0.1524 10 C10 -0.8513 1.8504 -3.8708 C.3 1 <0> 0.1094 11 H1 -0.9695 2.9339 -3.8865 H 1 <0> 0.0935 12 C11 -0.1068 1.4370 -2.5996 C.3 1 <0> -0.1345 13 C12 -0.8415 1.9884 -1.3761 C.3 1 <0> -0.1179 14 C13 -0.0970 1.5751 -0.1050 C.3 1 <0> -0.1180 15 C14 -0.8317 2.1265 1.1185 C.3 1 <0> -0.1181 16 C15 -0.0872 1.7131 2.3896 C.3 1 <0> -0.1197 17 C16 -0.8219 2.2645 3.6132 C.3 1 <0> -0.0988 18 C17 -0.0774 1.8512 4.8843 C.3 1 <0> -0.1582 19 C18 -0.8011 2.3943 6.0894 C.2 1 <0> 0.4569 20 O1 -1.8089 3.0452 5.9463 O.co2 1 <0> -0.6425 21 O2 -2.1387 1.2304 -3.8917 O.3 1 <0> -0.2112 22 O3 -3.1956 2.0264 -3.2535 O.3 1 <0> -0.4053 23 H2 -6.7774 -1.0620 -11.2197 H 1 <0> 0.0526 24 H3 -6.3172 -2.3273 -10.0555 H 1 <0> 0.0533 25 H4 -6.7187 -0.6916 -9.4797 H 1 <0> 0.0540 26 H5 -4.7262 0.2091 -10.6491 H 1 <0> 0.0604 27 H6 -4.3247 -1.4266 -11.2249 H 1 <0> 0.0598 28 H7 -4.1168 -2.2015 -8.8787 H 1 <0> 0.0615 29 H8 -4.5183 -0.5658 -8.3029 H 1 <0> 0.0622 30 H9 -2.5259 0.3350 -9.4723 H 1 <0> 0.0621 31 H10 -2.1244 -1.3007 -10.0481 H 1 <0> 0.0612 32 H11 -1.9164 -2.0756 -7.7018 H 1 <0> 0.0713 33 H12 -2.3179 -0.4399 -7.1260 H 1 <0> 0.0762 34 H13 0.1872 -1.0006 -8.8759 H 1 <0> 0.1125 35 H14 1.1372 0.5931 -7.3366 H 1 <0> 0.1137 36 H15 -1.6665 0.3488 -5.8940 H 1 <0> 0.1266 37 H16 0.9664 1.7179 -5.1910 H 1 <0> 0.1308 38 H17 0.9067 1.8373 -2.6258 H 1 <0> 0.0743 39 H18 -0.0665 0.3494 -2.5396 H 1 <0> 0.0699 40 H19 -1.8550 1.5882 -1.3500 H 1 <0> 0.0711 41 H20 -0.8819 3.0760 -1.4361 H 1 <0> 0.0588 42 H21 -0.0567 0.4875 -0.0450 H 1 <0> 0.0586 43 H22 0.9165 1.9754 -0.1311 H 1 <0> 0.0579 44 H23 -0.8721 3.2141 1.0585 H 1 <0> 0.0593 45 H24 -1.8452 1.7262 1.1447 H 1 <0> 0.0597 46 H25 -0.0469 0.6255 2.4497 H 1 <0> 0.0553 47 H26 0.9263 2.1134 2.3635 H 1 <0> 0.0552 48 H27 -0.8623 3.3521 3.5532 H 1 <0> 0.0583 49 H28 -1.8354 1.8643 3.6393 H 1 <0> 0.0583 50 H29 -0.0371 0.7636 4.9443 H 1 <0> 0.0611 51 H30 0.9361 2.2515 4.8582 H 1 <0> 0.0611 52 H31 -4.0668 1.6069 -3.2676 H 1 <0> 0.3928 53 O4 -0.3260 2.1549 7.3218 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 2 22 8 36 1 23 9 10 1 24 9 37 1 25 10 11 1 26 10 12 1 27 10 21 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 53 1 51 21 22 1 52 22 52 1 @MOLECULE ZINC00391197 18 19 0 0 0 SMALL USER_CHARGES N-methyl-9H-purin-6-amine @ATOM 1 C1 -2.4652 -0.0304 0.0264 C.3 1 <0> 0.0416 2 N1 -1.1772 -0.7282 0.0098 N.pl3 1 <0> -0.6026 3 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.4328 4 C3 1.2467 -0.6568 -0.0134 C.ar 1 <0> -0.0720 5 C4 2.4092 0.1320 -0.0202 C.ar 1 <0> 0.2895 6 N2 3.4626 -0.7470 -0.0354 N.pl3 1 <0> -0.5837 7 H1 4.4334 -0.5071 -0.0435 H 1 <0> 0.4397 8 C5 2.9432 -2.0073 -0.0375 C.2 1 <0> 0.2645 9 N3 1.6430 -1.9522 -0.0245 N.2 1 <0> -0.4592 10 N4 2.2917 1.4559 -0.0120 N.ar 1 <0> -0.5410 11 C6 1.1044 2.0239 0.0024 C.ar 1 <0> 0.3473 12 N5 -0.0159 1.3246 0.0093 N.ar 1 <0> -0.5711 13 H2 -3.2742 -0.7609 0.0305 H 1 <0> 0.0855 14 H3 -2.5310 0.5897 0.9204 H 1 <0> 0.0465 15 H4 -2.5487 0.5992 -0.8595 H 1 <0> 0.0781 16 H5 -1.1006 -1.3059 0.8225 H 1 <0> 0.3676 17 H6 3.5248 -2.9172 -0.0483 H 1 <0> 0.2300 18 H7 1.0442 3.1022 0.0087 H 1 <0> 0.2065 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 3 12 ar 8 3 4 ar 9 4 9 1 10 4 5 ar 11 5 6 1 12 5 10 ar 13 6 7 1 14 6 8 1 15 8 9 2 16 8 17 1 17 10 11 ar 18 11 12 ar 19 11 18 1 @MOLECULE ZINC31302473 23 22 0 0 0 SMALL USER_CHARGES (Z)-oct-2-enoic acid @ATOM 1 C1 -4.4112 -4.3671 1.9382 C.3 1 <0> -0.1533 2 C2 -4.4269 -2.8372 1.9468 C.3 1 <0> -0.1250 3 C3 -3.4172 -2.3111 0.9248 C.3 1 <0> -0.1198 4 C4 -3.4329 -0.7812 0.9335 C.3 1 <0> -0.1149 5 C5 -2.4231 -0.2550 -0.0885 C.3 1 <0> -0.1028 6 C6 -2.4386 1.2519 -0.0800 C.2 1 <0> -0.1374 7 C7 -1.2931 1.9292 -0.0965 C.2 1 <0> -0.1939 8 C8 -0.0417 1.2477 -0.4556 C.2 1 <0> 0.4762 9 O1 -0.0677 0.1005 -0.8559 O.co2 1 <0> -0.6272 10 O2 1.1346 1.8969 -0.3462 O.co2 1 <0> -0.7703 11 H1 -5.1372 -4.7454 2.6730 H 1 <0> 0.0488 12 H2 -3.4044 -4.7249 2.1997 H 1 <0> 0.0539 13 H3 -4.6807 -4.7309 0.9357 H 1 <0> 0.0524 14 H4 -5.4337 -2.4794 1.6853 H 1 <0> 0.0571 15 H5 -4.1574 -2.4734 2.9493 H 1 <0> 0.0588 16 H6 -2.4105 -2.6690 1.1863 H 1 <0> 0.0636 17 H7 -3.6867 -2.6749 -0.0777 H 1 <0> 0.0593 18 H8 -4.4397 -0.4234 0.6720 H 1 <0> 0.0494 19 H9 -3.1634 -0.4174 1.9360 H 1 <0> 0.0550 20 H10 -1.4164 -0.6128 0.1731 H 1 <0> 0.1128 21 H11 -2.6925 -0.6188 -1.0910 H 1 <0> 0.0597 22 H12 -3.3967 1.7920 -0.0602 H 1 <0> 0.0961 23 H13 -1.2831 2.9991 0.1587 H 1 <0> 0.1016 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 2 18 6 22 1 19 7 8 1 20 7 23 1 21 8 9 2 22 8 10 1 @MOLECULE ZINC01618046 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4636 0.0101 C.3 1 <0> -0.0423 2 C2 1.4163 1.9970 -0.0007 C.3 1 <0> 0.0531 3 H1 1.3994 3.0868 0.0071 H 1 <0> 0.1049 4 C3 2.1538 1.4881 1.2412 C.3 1 <0> 0.0735 5 H2 1.6725 1.8801 2.1371 H 1 <0> 0.0947 6 C4 2.1040 -0.0424 1.2610 C.3 1 <0> 0.1008 7 H3 2.5785 -0.4103 2.1707 H 1 <0> 0.1085 8 C5 0.6443 -0.5002 1.2251 C.3 1 <0> 0.0465 9 H4 0.1192 -0.1073 2.0957 H 1 <0> 0.1550 10 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.4949 11 C6 0.5894 -2.0291 1.2443 C.3 1 <0> 0.0553 12 O1 -0.7718 -2.4558 1.3282 O.3 1 <0> -0.5832 13 O2 2.7946 -0.5571 0.1208 O.3 1 <0> -0.5498 14 O3 3.5145 1.9229 1.2006 O.3 1 <0> -0.5418 15 O4 2.0871 1.5386 -1.1763 O.3 1 <0> -0.5329 16 H5 -0.5288 1.8147 0.9066 H 1 <0> 0.1413 17 H6 -0.5458 1.8242 -0.8727 H 1 <0> 0.1417 18 H7 -0.9439 -0.3520 -0.0448 H 1 <0> 0.4372 19 H8 1.0371 -2.4202 0.3306 H 1 <0> 0.0842 20 H9 1.1409 -2.4017 2.1075 H 1 <0> 0.0962 21 H10 -0.8826 -3.4163 1.3447 H 1 <0> 0.4127 22 H11 3.7266 -0.3029 0.0776 H 1 <0> 0.4141 23 H12 3.6198 2.8839 1.1807 H 1 <0> 0.3994 24 H13 1.6713 1.8220 -2.0021 H 1 <0> 0.3887 25 H14 0.5177 -0.3280 -0.8025 H 1 <0> 0.4371 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 10 18 1 18 10 25 1 19 11 12 1 20 11 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC03830516 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0757 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1663 3 C3 -1.1812 -0.6001 0.0048 C.2 1 <0> 0.0717 4 N1 -1.2787 -2.0017 0.0455 N.am 1 <0> -0.5372 5 C4 -0.2020 -2.9825 -0.2497 C.3 1 <0> 0.1179 6 H1 -0.0655 -3.2308 -1.3022 H 1 <0> 0.1294 7 C5 -1.0235 -3.9746 0.5453 C.3 1 <0> 0.1194 8 H2 -0.6873 -4.1068 1.5737 H 1 <0> 0.1662 9 C6 -2.1252 -2.9627 0.3856 C.2 1 <0> 0.5250 10 O1 -3.3300 -3.0090 0.5175 O.2 1 <0> -0.4421 11 N2 -1.2662 -5.2414 -0.1492 N.am 1 <0> -0.6786 12 C7 -1.5151 -6.3611 0.5585 C.2 1 <0> 0.5128 13 O2 -1.5382 -6.3198 1.7704 O.2 1 <0> -0.5115 14 C8 -1.7647 -7.6643 -0.1560 C.3 1 <0> 0.0602 15 H3 -2.3791 -7.4832 -1.0379 H 1 <0> 0.1689 16 C9 -0.4488 -8.2672 -0.5755 C.2 1 <0> -0.1995 17 C10 -0.1937 -8.3803 -1.8434 C.2 1 <0> -0.0537 18 C11 1.0839 -8.9648 -2.3665 C.3 1 <0> -0.0789 19 C12 1.7670 -9.7958 -1.3224 C.2 1 <0> -0.1465 20 C13 1.5119 -9.6826 -0.0546 C.2 1 <0> -0.1608 21 C14 0.5115 -8.7047 0.4892 C.3 1 <0> -0.0530 22 N3 -2.4627 -8.5909 0.7452 N.4 1 <0> -0.6188 23 S1 1.3006 -2.3513 0.5724 S.3 1 <0> -0.2325 24 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0273 25 C16 -2.4068 0.2141 -0.0346 C.2 1 <0> 0.5196 26 O3 -2.3294 1.4347 -0.0697 O.co2 1 <0> -0.6545 27 O4 -3.5028 -0.3296 -0.0322 O.co2 1 <0> -0.6596 28 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0283 29 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0852 30 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0781 31 H7 -1.2477 -5.2744 -1.1185 H 1 <0> 0.4147 32 H8 -0.9339 -8.0390 -2.5519 H 1 <0> 0.1296 33 H9 0.8630 -9.5893 -3.2321 H 1 <0> 0.1001 34 H10 1.7485 -8.1562 -2.6708 H 1 <0> 0.1088 35 H11 2.5030 -10.5202 -1.6387 H 1 <0> 0.1211 36 H12 2.0450 -10.3167 0.6384 H 1 <0> 0.1211 37 H13 1.0353 -7.8317 0.8786 H 1 <0> 0.1006 38 H14 -0.0441 -9.1776 1.2991 H 1 <0> 0.0715 39 H15 -1.8940 -8.7585 1.5616 H 1 <0> 0.4401 40 H16 -3.3438 -8.1872 1.0261 H 1 <0> 0.4436 41 H17 1.7402 -0.6284 -1.0338 H 1 <0> 0.0967 42 H18 2.0252 -0.0648 0.6242 H 1 <0> 0.1230 43 H19 -2.6299 -9.4634 0.2668 H 1 <0> 0.4429 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 24 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 23 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 31 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 22 1 25 16 21 1 26 16 17 2 27 17 18 1 28 17 32 1 29 18 19 1 30 18 33 1 31 18 34 1 32 19 20 2 33 19 35 1 34 20 21 1 35 20 36 1 36 21 37 1 37 21 38 1 38 22 39 1 39 22 40 1 40 22 43 1 41 23 24 1 42 24 41 1 43 24 42 1 44 25 26 2 45 25 27 1 @MOLECULE ZINC08219593 53 52 0 0 0 SMALL USER_CHARGES 13-hydroperoxyoctadeca-9,11-dienoic acid @ATOM 1 C1 -0.0872 1.7131 2.3896 C.3 1 <0> -0.1535 2 C2 -0.8317 2.1265 1.1185 C.3 1 <0> -0.1253 3 C3 -0.0970 1.5751 -0.1050 C.3 1 <0> -0.1195 4 C4 -0.8415 1.9884 -1.3761 C.3 1 <0> -0.1191 5 C5 -0.1068 1.4370 -2.5996 C.3 1 <0> -0.1346 6 C6 -0.8513 1.8504 -3.8708 C.3 1 <0> 0.1115 7 H1 -0.9695 2.9339 -3.8865 H 1 <0> 0.0919 8 C7 -0.0636 1.4134 -5.0789 C.2 1 <0> -0.1677 9 C8 -0.6364 0.6533 -6.0061 C.2 1 <0> -0.1041 10 C9 0.1325 0.2267 -7.1855 C.2 1 <0> -0.1509 11 C10 -0.4090 -0.6093 -8.0648 C.2 1 <0> -0.1249 12 C11 -1.8550 -1.0116 -7.9304 C.3 1 <0> -0.1049 13 C12 -2.5873 -0.7290 -9.2437 C.3 1 <0> -0.1140 14 C13 -4.0554 -1.1375 -9.1072 C.3 1 <0> -0.1190 15 C14 -4.7876 -0.8549 -10.4206 C.3 1 <0> -0.1192 16 C15 -6.2558 -1.2633 -10.2841 C.3 1 <0> -0.1197 17 C16 -6.9880 -0.9807 -11.5974 C.3 1 <0> -0.0989 18 C17 -8.4561 -1.3892 -11.4609 C.3 1 <0> -0.1582 19 C18 -9.1774 -1.1108 -12.7545 C.2 1 <0> 0.4569 20 O1 -8.5786 -0.6346 -13.6897 O.co2 1 <0> -0.6426 21 O2 -2.1387 1.2304 -3.8917 O.3 1 <0> -0.2079 22 O3 -3.1956 2.0264 -3.2535 O.3 1 <0> -0.4096 23 H2 -0.0469 0.6255 2.4497 H 1 <0> 0.0531 24 H3 0.9263 2.1134 2.3635 H 1 <0> 0.0525 25 H4 -0.6106 2.1060 3.2613 H 1 <0> 0.0527 26 H5 -0.8721 3.2141 1.0585 H 1 <0> 0.0599 27 H6 -1.8452 1.7262 1.1447 H 1 <0> 0.0610 28 H7 -0.0567 0.4875 -0.0450 H 1 <0> 0.0603 29 H8 0.9165 1.9754 -0.1311 H 1 <0> 0.0590 30 H9 -1.8550 1.5882 -1.3500 H 1 <0> 0.0723 31 H10 -0.8819 3.0760 -1.4361 H 1 <0> 0.0590 32 H11 0.9067 1.8373 -2.6258 H 1 <0> 0.0738 33 H12 -0.0665 0.3494 -2.5396 H 1 <0> 0.0704 34 H13 0.9664 1.7179 -5.1910 H 1 <0> 0.1297 35 H14 -1.6665 0.3488 -5.8940 H 1 <0> 0.1274 36 H15 1.1372 0.5931 -7.3366 H 1 <0> 0.1131 37 H16 0.1872 -1.0006 -8.8759 H 1 <0> 0.1138 38 H17 -1.9164 -2.0756 -7.7018 H 1 <0> 0.0723 39 H18 -2.3179 -0.4399 -7.1260 H 1 <0> 0.0747 40 H19 -2.5259 0.3350 -9.4723 H 1 <0> 0.0621 41 H20 -2.1244 -1.3007 -10.0481 H 1 <0> 0.0621 42 H21 -4.1168 -2.2015 -8.8787 H 1 <0> 0.0599 43 H22 -4.5183 -0.5658 -8.3029 H 1 <0> 0.0596 44 H23 -4.7262 0.2091 -10.6491 H 1 <0> 0.0599 45 H24 -4.3247 -1.4266 -11.2249 H 1 <0> 0.0600 46 H25 -6.3172 -2.3273 -10.0555 H 1 <0> 0.0555 47 H26 -6.7187 -0.6916 -9.4797 H 1 <0> 0.0555 48 H27 -6.9266 0.0833 -11.8260 H 1 <0> 0.0584 49 H28 -6.5251 -1.5524 -12.4018 H 1 <0> 0.0584 50 H29 -8.5175 -2.4532 -11.2323 H 1 <0> 0.0612 51 H30 -8.9190 -0.8175 -10.6565 H 1 <0> 0.0612 52 H31 -4.0668 1.6069 -3.2676 H 1 <0> 0.3948 53 O4 -10.4850 -1.3919 -12.8678 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 21 1 20 8 9 2 21 8 34 1 22 9 10 1 23 9 35 1 24 10 11 2 25 10 36 1 26 11 12 1 27 11 37 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 53 1 51 21 22 1 52 22 52 1 @MOLECULE ZINC13540325 56 56 0 0 0 SMALL USER_CHARGES (E)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -9.0615 2.4455 -6.0027 C.3 1 <0> -0.1545 2 C2 -8.5062 1.9838 -4.6538 C.3 1 <0> -0.1246 3 C3 -6.9771 2.0233 -4.6913 C.3 1 <0> -0.1226 4 C4 -6.4218 1.5617 -3.3424 C.3 1 <0> -0.1158 5 C5 -4.8928 1.6012 -3.3798 C.3 1 <0> -0.1479 6 C6 -4.3375 1.1396 -2.0310 C.3 1 <0> 0.1392 7 H1 -4.7411 0.1563 -1.7892 H 1 <0> 0.1032 8 C7 -2.8345 1.0608 -2.1069 C.2 1 <0> -0.2066 9 C8 -2.0998 1.7151 -1.2419 C.2 1 <0> -0.1179 10 C9 -0.5968 1.6364 -1.3178 C.3 1 <0> -0.0524 11 H2 -0.2868 1.0170 -2.1593 H 1 <0> 0.0976 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1122 13 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0750 14 C11 1.4273 1.6563 -0.0027 C.3 1 <0> -0.2119 15 C12 1.2793 3.0463 -0.5958 C.2 1 <0> 0.3801 16 O1 2.0307 3.9775 -0.4331 O.2 1 <0> -0.4294 17 C13 0.0150 3.0483 -1.4296 C.3 1 <0> -0.1274 18 H4 0.2175 3.2489 -2.3881 H 1 <0> 0.0962 19 C14 -0.9674 4.0883 -0.8872 C.3 1 <0> -0.0673 20 C15 -0.3989 5.4694 -1.0887 C.2 1 <0> -0.1869 21 C16 -1.0916 6.3752 -1.7335 C.2 1 <0> -0.1340 22 C17 -0.5232 7.7562 -1.9350 C.3 1 <0> -0.0961 23 C18 -0.5267 8.0966 -3.4267 C.3 1 <0> -0.0916 24 C19 0.0504 9.4987 -3.6312 C.3 1 <0> -0.1588 25 C20 0.0469 9.8340 -5.1005 C.2 1 <0> 0.4578 26 O2 -0.3741 9.0336 -5.9017 O.co2 1 <0> -0.6426 27 O3 -0.7451 1.5758 1.1330 O.3 1 <0> -0.5493 28 O4 -4.7150 2.0721 -1.0161 O.3 1 <0> -0.5578 29 H5 -8.7291 3.4640 -6.2030 H 1 <0> 0.0550 30 H6 -8.7001 1.7839 -6.7900 H 1 <0> 0.0526 31 H7 -10.1508 2.4173 -5.9760 H 1 <0> 0.0520 32 H8 -8.8385 0.9652 -4.4535 H 1 <0> 0.0586 33 H9 -8.8675 2.6454 -3.8665 H 1 <0> 0.0608 34 H10 -6.6448 3.0419 -4.8916 H 1 <0> 0.0628 35 H11 -6.6158 1.3618 -5.4786 H 1 <0> 0.0595 36 H12 -6.7542 0.5431 -3.1420 H 1 <0> 0.0589 37 H13 -6.7832 2.2232 -2.5551 H 1 <0> 0.0683 38 H14 -4.5605 2.6198 -3.5802 H 1 <0> 0.0687 39 H15 -4.5314 0.9396 -4.1671 H 1 <0> 0.0712 40 H16 -2.3630 0.4650 -2.8744 H 1 <0> 0.1130 41 H17 -2.5713 2.3110 -0.4743 H 1 <0> 0.1307 42 H18 1.7849 1.6763 0.9310 H 1 <0> 0.0873 43 H19 2.0758 1.0412 -0.6265 H 1 <0> 0.1116 44 H20 -1.9154 4.0045 -1.4186 H 1 <0> 0.0755 45 H21 -1.1305 3.9141 0.1764 H 1 <0> 0.0810 46 H22 0.5795 5.7124 -0.7014 H 1 <0> 0.1154 47 H23 -2.0701 6.1322 -2.1208 H 1 <0> 0.1044 48 H24 -1.1316 8.4819 -1.3953 H 1 <0> 0.0669 49 H25 0.4990 7.7870 -1.5578 H 1 <0> 0.0617 50 H26 0.0817 7.3709 -3.9664 H 1 <0> 0.0593 51 H27 -1.5489 8.0658 -3.8039 H 1 <0> 0.0596 52 H28 -0.5581 10.2244 -3.0915 H 1 <0> 0.0622 53 H29 1.0726 9.5295 -3.2540 H 1 <0> 0.0620 54 H30 -0.3899 1.2933 1.9869 H 1 <0> 0.3794 55 H31 -4.3895 2.9701 -1.1664 H 1 <0> 0.3753 56 O5 0.5114 11.0218 -5.5189 O.co2 1 <0> -0.7794 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 2 41 20 46 1 42 21 22 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 52 1 52 24 53 1 53 25 26 2 54 25 56 1 55 27 54 1 56 28 55 1 @MOLECULE ZINC08860473 52 52 0 0 0 SMALL USER_CHARGES 8-(3-oct-2-enyloxiran-2-yl)octanoic acid @ATOM 1 C1 -4.6604 4.5817 14.0249 C.3 1 <0> -0.1543 2 C2 -3.8352 3.3012 13.8830 C.3 1 <0> -0.1253 3 C3 -2.9690 3.3894 12.6249 C.3 1 <0> -0.1223 4 C4 -2.1438 2.1088 12.4831 C.3 1 <0> -0.1131 5 C5 -1.2776 2.1971 11.2250 C.3 1 <0> -0.1043 6 C6 -0.4648 0.9358 11.0852 C.2 1 <0> -0.1525 7 C7 -0.5084 0.2485 9.9708 C.2 1 <0> -0.1591 8 C8 -1.2330 0.8031 8.7714 C.3 1 <0> -0.0900 9 C9 -0.3037 0.7751 7.5563 C.3 1 <0> -0.0059 10 H1 0.4619 -0.0007 7.5636 H 1 <0> 0.1224 11 C10 -0.8865 1.1889 6.2035 C.3 1 <0> -0.0044 12 H2 -1.9356 1.4827 6.1708 H 1 <0> 0.1227 13 O1 0.0161 2.0226 6.9330 O.3 1 <0> -0.3528 14 C11 -0.3548 0.4856 4.9530 C.3 1 <0> -0.1092 15 C12 -1.1256 0.9757 3.7256 C.3 1 <0> -0.1179 16 C13 -0.5940 0.2724 2.4752 C.3 1 <0> -0.1191 17 C14 -1.3648 0.7625 1.2478 C.3 1 <0> -0.1195 18 C15 -0.8331 0.0592 -0.0027 C.3 1 <0> -0.1199 19 C16 -1.6040 0.5493 -1.2301 C.3 1 <0> -0.0990 20 C17 -1.0723 -0.1540 -2.4805 C.3 1 <0> -0.1582 21 C18 -1.8315 0.3287 -3.6895 C.2 1 <0> 0.4568 22 O2 -2.7079 1.1509 -3.5639 O.co2 1 <0> -0.6426 23 H3 -3.9910 5.4384 14.1040 H 1 <0> 0.0533 24 H4 -5.3005 4.7002 13.1507 H 1 <0> 0.0539 25 H5 -5.2775 4.5188 14.9212 H 1 <0> 0.0528 26 H6 -4.5045 2.4445 13.8040 H 1 <0> 0.0606 27 H7 -3.1951 3.1827 14.7573 H 1 <0> 0.0599 28 H8 -2.2996 4.2461 12.7040 H 1 <0> 0.0614 29 H9 -3.6091 3.5079 11.7507 H 1 <0> 0.0619 30 H10 -2.8131 1.2522 12.4040 H 1 <0> 0.0622 31 H11 -1.5037 1.9903 13.3573 H 1 <0> 0.0612 32 H12 -0.6082 3.0537 11.3040 H 1 <0> 0.0695 33 H13 -1.9177 2.3156 10.3507 H 1 <0> 0.0759 34 H14 0.1537 0.5984 11.9038 H 1 <0> 0.1102 35 H15 -0.0251 -0.7155 9.9116 H 1 <0> 0.1126 36 H16 -1.5364 1.8304 8.9732 H 1 <0> 0.0881 37 H17 -2.1157 0.1969 8.5679 H 1 <0> 0.0883 38 H18 -0.4861 -0.5914 5.0583 H 1 <0> 0.0807 39 H19 0.7044 0.7123 4.8313 H 1 <0> 0.0733 40 H20 -0.9944 2.0526 3.6203 H 1 <0> 0.0638 41 H21 -2.1848 0.7489 3.8473 H 1 <0> 0.0650 42 H22 -0.7252 -0.8045 2.5805 H 1 <0> 0.0611 43 H23 0.4652 0.4991 2.3534 H 1 <0> 0.0602 44 H24 -1.2335 1.8394 1.1424 H 1 <0> 0.0602 45 H25 -2.4240 0.5357 1.3695 H 1 <0> 0.0606 46 H26 -0.9644 -1.0177 0.1026 H 1 <0> 0.0558 47 H27 0.2260 0.2859 -0.1244 H 1 <0> 0.0556 48 H28 -2.6631 0.3226 -1.1084 H 1 <0> 0.0585 49 H29 -1.4727 1.6262 -1.3354 H 1 <0> 0.0584 50 H30 -0.0131 0.0727 -2.6023 H 1 <0> 0.0612 51 H31 -1.2036 -1.2309 -2.3752 H 1 <0> 0.0612 52 O3 -1.5342 -0.1547 -4.9059 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 @MOLECULE ZINC03830201 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 2.9706 -4.7218 7.7779 C.3 1 <0> -0.1539 2 C2 2.8049 -5.3271 6.3826 C.3 1 <0> -0.1258 3 C3 1.4357 -4.9419 5.8189 C.3 1 <0> -0.1210 4 C4 1.2699 -5.5472 4.4235 C.3 1 <0> -0.1174 5 C5 -0.0993 -5.1619 3.8598 C.3 1 <0> -0.1474 6 C6 -0.2650 -5.7672 2.4644 C.3 1 <0> 0.1385 7 H1 0.5678 -5.4578 1.8329 H 1 <0> 0.1010 8 C7 -1.5594 -5.2880 1.8595 C.2 1 <0> -0.2049 9 C8 -1.5472 -4.6106 0.7383 C.2 1 <0> -0.1039 10 C9 -2.8415 -4.1313 0.1334 C.3 1 <0> -0.0536 11 H2 -3.6899 -4.4735 0.7262 H 1 <0> 0.0967 12 C10 -2.9723 -4.6139 -1.3336 C.3 1 <0> 0.1117 13 H3 -3.4061 -5.6130 -1.3758 H 1 <0> 0.0756 14 C11 -3.9392 -3.5675 -1.9412 C.3 1 <0> -0.2112 15 C12 -3.5339 -2.2560 -1.2921 C.2 1 <0> 0.3790 16 O1 -3.7238 -1.1491 -1.7360 O.2 1 <0> -0.4297 17 C13 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1310 18 H4 -3.3420 -2.2013 0.7914 H 1 <0> 0.0938 19 C14 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1033 20 C15 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1299 21 C16 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1153 22 C17 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1193 23 C18 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0979 24 C19 1.3960 3.5852 0.0080 C.3 1 <0> -0.1583 25 C20 2.8098 4.1068 -0.0027 C.2 1 <0> 0.4573 26 O2 3.7387 3.3342 -0.0157 O.co2 1 <0> -0.6426 27 O3 -1.7050 -4.5842 -1.9933 O.3 1 <0> -0.5496 28 O4 -0.2842 -7.1927 2.5628 O.3 1 <0> -0.5571 29 H5 3.9461 -4.9963 8.1795 H 1 <0> 0.0527 30 H6 2.8963 -3.6362 7.7142 H 1 <0> 0.0547 31 H7 2.1876 -5.1017 8.4341 H 1 <0> 0.0516 32 H8 2.8792 -6.4127 6.4463 H 1 <0> 0.0593 33 H9 3.5879 -4.9473 5.7264 H 1 <0> 0.0620 34 H10 1.3614 -3.8563 5.7551 H 1 <0> 0.0619 35 H11 0.6526 -5.3218 6.4751 H 1 <0> 0.0584 36 H12 1.3442 -6.6328 4.4872 H 1 <0> 0.0667 37 H13 2.0530 -5.1673 3.7673 H 1 <0> 0.0626 38 H14 -0.1736 -4.0763 3.7961 H 1 <0> 0.0737 39 H15 -0.8823 -5.5418 4.5160 H 1 <0> 0.0639 40 H16 -2.4971 -5.5031 2.3503 H 1 <0> 0.1085 41 H17 -0.6095 -4.3955 0.2476 H 1 <0> 0.1242 42 H18 -3.8304 -3.5507 -2.9351 H 1 <0> 0.0877 43 H19 -4.9716 -3.8140 -1.6934 H 1 <0> 0.1112 44 H20 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0757 45 H21 -0.8854 -2.4246 0.8875 H 1 <0> 0.0749 46 H22 -1.9435 -0.1821 0.9097 H 1 <0> 0.0577 47 H23 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0728 48 H24 0.5123 -0.3556 -0.8948 H 1 <0> 0.0594 49 H25 0.5293 -0.3651 0.8851 H 1 <0> 0.0587 50 H26 -0.5459 1.8868 -0.8726 H 1 <0> 0.0559 51 H27 -0.5289 1.8773 0.9072 H 1 <0> 0.0550 52 H28 1.9439 1.6943 0.8826 H 1 <0> 0.0580 53 H29 1.9269 1.7038 -0.8972 H 1 <0> 0.0582 54 H30 0.8688 3.9463 -0.8751 H 1 <0> 0.0612 55 H31 0.8858 3.9367 0.9048 H 1 <0> 0.0609 56 H32 -1.7341 -4.8773 -2.9143 H 1 <0> 0.3810 57 H33 -1.0011 -7.5395 3.1113 H 1 <0> 0.3715 58 O5 3.0371 5.4297 0.0022 O.co2 1 <0> -0.7804 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC08860474 52 52 0 0 0 SMALL USER_CHARGES 8-(3-oct-2-enyloxiran-2-yl)octanoic acid @ATOM 1 C1 -1.3350 1.8502 1.0163 C.3 1 <0> -0.1544 2 C2 -0.5984 1.3743 -0.2375 C.3 1 <0> -0.1255 3 C3 -0.3274 -0.1277 -0.1306 C.3 1 <0> -0.1222 4 C4 0.4091 -0.6036 -1.3843 C.3 1 <0> -0.1140 5 C5 0.6801 -2.1056 -1.2774 C.3 1 <0> -0.1042 6 C6 1.4056 -2.5743 -2.5123 C.2 1 <0> -0.1529 7 C7 2.5206 -3.2525 -2.3991 C.2 1 <0> -0.1581 8 C8 2.9894 -3.7109 -1.0422 C.3 1 <0> -0.0895 9 C9 3.2443 -5.2192 -1.0733 C.3 1 <0> -0.0064 10 H1 2.6339 -5.7876 -1.7751 H 1 <0> 0.1226 11 C10 3.6477 -5.9012 0.2355 C.3 1 <0> -0.0038 12 H2 3.7340 -5.2795 1.1266 H 1 <0> 0.1232 13 O1 4.5765 -5.6745 -0.8289 O.3 1 <0> -0.3541 14 C11 3.1681 -7.3351 0.4695 C.3 1 <0> -0.1090 15 C12 3.5695 -7.7840 1.8761 C.3 1 <0> -0.1178 16 C13 3.0899 -9.2179 2.1101 C.3 1 <0> -0.1191 17 C14 3.4913 -9.6667 3.5166 C.3 1 <0> -0.1195 18 C15 3.0118 -11.1007 3.7507 C.3 1 <0> -0.1199 19 C16 3.4132 -11.5495 5.1572 C.3 1 <0> -0.0990 20 C17 2.9336 -12.9834 5.3912 C.3 1 <0> -0.1583 21 C18 3.3289 -13.4255 6.7766 C.2 1 <0> 0.4568 22 O2 3.9324 -12.6711 7.5023 O.co2 1 <0> -0.6426 23 H3 -2.2807 1.3159 1.1068 H 1 <0> 0.0537 24 H4 -0.7209 1.6534 1.8951 H 1 <0> 0.0540 25 H5 -1.5280 2.9202 0.9401 H 1 <0> 0.0526 26 H6 0.3474 1.9086 -0.3280 H 1 <0> 0.0601 27 H7 -1.2124 1.5711 -1.1163 H 1 <0> 0.0599 28 H8 0.2866 -0.3245 0.7483 H 1 <0> 0.0621 29 H9 -1.2732 -0.6620 -0.0400 H 1 <0> 0.0621 30 H10 -0.2049 -0.4068 -2.2631 H 1 <0> 0.0614 31 H11 1.3549 -0.0693 -1.4749 H 1 <0> 0.0617 32 H12 1.2942 -2.3024 -0.3986 H 1 <0> 0.0762 33 H13 -0.2656 -2.6399 -1.1868 H 1 <0> 0.0714 34 H14 1.0063 -2.3511 -3.4906 H 1 <0> 0.1102 35 H15 3.1040 -3.4832 -3.2783 H 1 <0> 0.1106 36 H16 3.9118 -3.1918 -0.7820 H 1 <0> 0.0806 37 H17 2.2243 -3.4869 -0.2988 H 1 <0> 0.0947 38 H18 2.0834 -7.3761 0.3708 H 1 <0> 0.0805 39 H19 3.6252 -7.9959 -0.2670 H 1 <0> 0.0736 40 H20 4.6543 -7.7430 1.9748 H 1 <0> 0.0639 41 H21 3.1124 -7.1232 2.6126 H 1 <0> 0.0651 42 H22 2.0052 -9.2589 2.0114 H 1 <0> 0.0611 43 H23 3.5471 -9.8787 1.3735 H 1 <0> 0.0603 44 H24 4.5761 -9.6257 3.6154 H 1 <0> 0.0603 45 H25 3.0342 -9.0059 4.2532 H 1 <0> 0.0606 46 H26 1.9270 -11.1416 3.6519 H 1 <0> 0.0558 47 H27 3.4689 -11.7614 3.0141 H 1 <0> 0.0556 48 H28 4.4979 -11.5085 5.2559 H 1 <0> 0.0585 49 H29 2.9560 -10.8887 5.8937 H 1 <0> 0.0585 50 H30 1.8488 -13.0244 5.2925 H 1 <0> 0.0613 51 H31 3.3907 -13.6442 4.6547 H 1 <0> 0.0612 52 O3 3.0107 -14.6574 7.2044 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 @MOLECULE ZINC03830202 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 -1.7110 -9.1359 6.6437 C.3 1 <0> -0.1537 2 C2 -1.7227 -7.6077 6.5697 C.3 1 <0> -0.1260 3 C3 -1.3547 -7.1628 5.1528 C.3 1 <0> -0.1205 4 C4 -1.3664 -5.6347 5.0789 C.3 1 <0> -0.1174 5 C5 -0.9984 -5.1898 3.6620 C.3 1 <0> -0.1471 6 C6 -1.0100 -3.6617 3.5880 C.3 1 <0> 0.1365 7 H1 -1.9781 -3.2891 3.9229 H 1 <0> 0.0986 8 C7 -0.7686 -3.2257 2.1658 C.2 1 <0> -0.1808 9 C8 -1.6681 -2.5089 1.5388 C.2 1 <0> -0.1287 10 C9 -1.4266 -2.0729 0.1165 C.3 1 <0> -0.0505 11 H2 -0.4850 -2.4777 -0.2545 H 1 <0> 0.0991 12 C10 -2.6029 -2.5086 -0.7937 C.3 1 <0> 0.1103 13 H3 -3.5538 -2.4167 -0.2688 H 1 <0> 0.0743 14 C11 -2.5155 -1.4902 -1.9575 C.3 1 <0> -0.2105 15 C12 -2.1241 -0.1834 -1.2886 C.2 1 <0> 0.3761 16 O1 -2.3260 0.9282 -1.7150 O.2 1 <0> -0.4239 17 C13 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1315 18 H4 -1.9246 -0.1491 0.7944 H 1 <0> 0.0997 19 C14 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1044 20 C15 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1292 21 C16 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1164 22 C17 1.3960 3.5852 0.0080 C.3 1 <0> -0.1196 23 C18 2.8313 4.1148 -0.0029 C.3 1 <0> -0.0982 24 C19 2.8106 5.6446 0.0055 C.3 1 <0> -0.1583 25 C20 4.2244 6.1662 -0.0052 C.2 1 <0> 0.4572 26 O2 5.1533 5.3936 -0.0182 O.co2 1 <0> -0.6429 27 O3 -2.4126 -3.8438 -1.2660 O.3 1 <0> -0.5538 28 O4 0.0193 -3.1362 4.4285 O.3 1 <0> -0.5554 29 H5 -2.4356 -9.5394 5.9364 H 1 <0> 0.0526 30 H6 -0.7159 -9.5041 6.3942 H 1 <0> 0.0531 31 H7 -1.9732 -9.4528 7.6531 H 1 <0> 0.0527 32 H8 -0.9981 -7.2042 7.2769 H 1 <0> 0.0613 33 H9 -2.7178 -7.2395 6.8192 H 1 <0> 0.0601 34 H10 -2.0793 -7.5664 4.4456 H 1 <0> 0.0595 35 H11 -0.3596 -7.5311 4.9033 H 1 <0> 0.0603 36 H12 -0.6418 -5.2311 5.7861 H 1 <0> 0.0689 37 H13 -2.3615 -5.2664 5.3283 H 1 <0> 0.0602 38 H14 -1.7230 -5.5934 2.9547 H 1 <0> 0.0721 39 H15 -0.0032 -5.5581 3.4125 H 1 <0> 0.0664 40 H16 0.1460 -3.5042 1.6635 H 1 <0> 0.1138 41 H17 -2.5827 -2.2304 2.0411 H 1 <0> 0.1127 42 H18 -1.8330 -1.7989 -2.6200 H 1 <0> 0.1036 43 H19 -3.4823 -1.3923 -2.4512 H 1 <0> 0.0939 44 H20 0.5123 -0.3556 -0.8948 H 1 <0> 0.0658 45 H21 0.5293 -0.3651 0.8851 H 1 <0> 0.0772 46 H22 -0.5459 1.8868 -0.8726 H 1 <0> 0.0741 47 H23 -0.5289 1.8773 0.9072 H 1 <0> 0.0616 48 H24 1.9439 1.6943 0.8826 H 1 <0> 0.0602 49 H25 1.9269 1.7038 -0.8972 H 1 <0> 0.0590 50 H26 0.8688 3.9463 -0.8751 H 1 <0> 0.0562 51 H27 0.8858 3.9367 0.9048 H 1 <0> 0.0559 52 H28 3.3585 3.7537 0.8802 H 1 <0> 0.0584 53 H29 3.3415 3.7632 -0.8997 H 1 <0> 0.0580 54 H30 2.2834 6.0057 -0.8775 H 1 <0> 0.0613 55 H31 2.3004 5.9961 0.9023 H 1 <0> 0.0613 56 H32 -3.1224 -4.1628 -1.8400 H 1 <0> 0.3811 57 H33 0.9098 -3.4267 4.1883 H 1 <0> 0.3755 58 O5 4.4517 7.4891 -0.0002 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC03830515 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0743 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1728 3 C3 -1.1812 -0.6001 0.0049 C.2 1 <0> 0.0743 4 N1 -1.2792 -2.0012 -0.0500 N.am 1 <0> -0.5447 5 C4 -0.1995 -2.9851 0.2230 C.3 1 <0> 0.1187 6 H1 -0.0517 -3.2448 1.2712 H 1 <0> 0.1430 7 C5 -1.0295 -3.9685 -0.5740 C.3 1 <0> 0.1174 8 H2 -1.2069 -4.9156 -0.0644 H 1 <0> 0.1543 9 C6 -2.1293 -2.9585 -0.3915 C.2 1 <0> 0.5260 10 O1 -3.3354 -3.0033 -0.5114 O.2 1 <0> -0.4342 11 N2 -0.5900 -4.1339 -1.9617 N.am 1 <0> -0.6642 12 C7 -0.8644 -5.2752 -2.6240 C.2 1 <0> 0.5116 13 O2 -1.4752 -6.1653 -2.0711 O.2 1 <0> -0.5166 14 C8 -0.4124 -5.4454 -4.0514 C.3 1 <0> 0.0606 15 H3 -0.5514 -4.5085 -4.5908 H 1 <0> 0.1683 16 C9 1.0454 -5.8268 -4.0746 C.2 1 <0> -0.2021 17 C10 1.8962 -4.9971 -4.5974 C.2 1 <0> -0.0486 18 C11 3.3668 -5.2789 -4.6701 C.3 1 <0> -0.0790 19 C12 3.6456 -6.7445 -4.5237 C.2 1 <0> -0.1445 20 C13 2.7948 -7.5742 -4.0009 C.2 1 <0> -0.1624 21 C14 1.4513 -7.1451 -3.4875 C.3 1 <0> -0.0504 22 N3 -1.2053 -6.5023 -4.6935 N.4 1 <0> -0.6183 23 S1 1.2943 -2.3448 -0.6082 S.3 1 <0> -0.2467 24 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0237 25 C16 -2.4062 0.2135 0.0668 C.2 1 <0> 0.5172 26 O3 -2.3284 1.4336 0.1152 O.co2 1 <0> -0.6557 27 O4 -3.5022 -0.3302 0.0698 O.co2 1 <0> -0.6579 28 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0272 29 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0770 30 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0844 31 H7 -0.1015 -3.4221 -2.4039 H 1 <0> 0.4218 32 H8 1.5285 -4.0637 -4.9975 H 1 <0> 0.1297 33 H9 3.7490 -4.9368 -5.6318 H 1 <0> 0.0999 34 H10 3.8743 -4.7372 -3.8719 H 1 <0> 0.1101 35 H11 4.5950 -7.1268 -4.8684 H 1 <0> 0.1205 36 H12 3.0672 -8.6168 -3.9291 H 1 <0> 0.1203 37 H13 1.4916 -7.0555 -2.4020 H 1 <0> 0.0989 38 H14 0.7109 -7.8987 -3.7556 H 1 <0> 0.0703 39 H15 -1.0765 -7.3697 -4.1942 H 1 <0> 0.4396 40 H16 -2.1813 -6.2470 -4.6780 H 1 <0> 0.4428 41 H17 2.0130 -0.0577 -0.6589 H 1 <0> 0.1217 42 H18 1.7594 -0.6397 0.9977 H 1 <0> 0.0975 43 H19 -0.9026 -6.6163 -5.6492 H 1 <0> 0.4429 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 24 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 23 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 31 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 22 1 25 16 21 1 26 16 17 2 27 17 18 1 28 17 32 1 29 18 19 1 30 18 33 1 31 18 34 1 32 19 20 2 33 19 35 1 34 20 21 1 35 20 36 1 36 21 37 1 37 21 38 1 38 22 39 1 39 22 40 1 40 22 43 1 41 23 24 1 42 24 41 1 43 24 42 1 44 25 26 2 45 25 27 1 @MOLECULE ZINC08860475 52 52 0 0 0 SMALL USER_CHARGES 8-(3-oct-2-enyloxiran-2-yl)octanoic acid @ATOM 1 C1 -3.8240 0.5975 -7.6571 C.3 1 <0> -0.1546 2 C2 -3.8602 -0.4368 -6.5303 C.3 1 <0> -0.1249 3 C3 -3.2557 0.1692 -5.2621 C.3 1 <0> -0.1227 4 C4 -3.2919 -0.8652 -4.1353 C.3 1 <0> -0.1128 5 C5 -2.6873 -0.2592 -2.8671 C.3 1 <0> -0.1045 6 C6 -2.7230 -1.2780 -1.7573 C.2 1 <0> -0.1517 7 C7 -1.6252 -1.5789 -1.1088 C.2 1 <0> -0.1602 8 C8 -0.3652 -0.7892 -1.3533 C.3 1 <0> -0.0892 9 C9 0.1951 -0.2964 -0.0176 C.3 1 <0> -0.0061 10 H1 -0.0023 -0.9358 0.8428 H 1 <0> 0.1215 11 C10 1.5113 0.4833 -0.0408 C.3 1 <0> -0.0059 12 H2 2.1887 0.3616 0.8045 H 1 <0> 0.1235 13 O1 0.2523 1.1147 0.2005 O.3 1 <0> -0.3522 14 C11 2.1776 0.7172 -1.3980 C.3 1 <0> -0.1079 15 C12 3.5012 1.4574 -1.1956 C.3 1 <0> -0.1182 16 C13 4.1675 1.6913 -2.5529 C.3 1 <0> -0.1187 17 C14 5.4912 2.4315 -2.3505 C.3 1 <0> -0.1195 18 C15 6.1575 2.6654 -3.7077 C.3 1 <0> -0.1197 19 C16 7.4811 3.4056 -3.5053 C.3 1 <0> -0.0991 20 C17 8.1474 3.6395 -4.8626 C.3 1 <0> -0.1581 21 C18 9.4511 4.3686 -4.6632 C.2 1 <0> 0.4567 22 O2 9.8105 4.6702 -3.5497 O.co2 1 <0> -0.6426 23 H3 -4.4001 1.4750 -7.3634 H 1 <0> 0.0531 24 H4 -2.7915 0.8886 -7.8500 H 1 <0> 0.0548 25 H5 -4.2547 0.1658 -8.5606 H 1 <0> 0.0528 26 H6 -3.2841 -1.3143 -6.8239 H 1 <0> 0.0606 27 H7 -4.8927 -0.7280 -6.3373 H 1 <0> 0.0593 28 H8 -3.8318 1.0466 -4.9685 H 1 <0> 0.0613 29 H9 -2.2231 0.4603 -5.4551 H 1 <0> 0.0627 30 H10 -2.7158 -1.7427 -4.4290 H 1 <0> 0.0623 31 H11 -4.3244 -1.1563 -3.9424 H 1 <0> 0.0606 32 H12 -3.2634 0.6183 -2.5735 H 1 <0> 0.0694 33 H13 -1.6548 0.0319 -3.0601 H 1 <0> 0.0763 34 H14 -3.6536 -1.7601 -1.4964 H 1 <0> 0.1096 35 H15 -1.6232 -2.3929 -0.3991 H 1 <0> 0.1116 36 H16 -0.5903 0.0660 -1.9906 H 1 <0> 0.0891 37 H17 0.3721 -1.4243 -1.8445 H 1 <0> 0.0889 38 H18 2.3677 -0.2420 -1.8796 H 1 <0> 0.0807 39 H19 1.5192 1.3157 -2.0277 H 1 <0> 0.0728 40 H20 3.3111 2.4166 -0.7141 H 1 <0> 0.0637 41 H21 4.1596 0.8589 -0.5660 H 1 <0> 0.0651 42 H22 4.3576 0.7321 -3.0344 H 1 <0> 0.0610 43 H23 3.5092 2.2898 -3.1825 H 1 <0> 0.0600 44 H24 5.3011 3.3907 -1.8689 H 1 <0> 0.0602 45 H25 6.1496 1.8331 -1.7208 H 1 <0> 0.0606 46 H26 6.3476 1.7062 -4.1893 H 1 <0> 0.0558 47 H27 5.4991 3.2639 -4.3374 H 1 <0> 0.0555 48 H28 7.2910 4.3649 -3.0238 H 1 <0> 0.0584 49 H29 8.1395 2.8072 -2.8757 H 1 <0> 0.0585 50 H30 8.3375 2.6803 -5.3441 H 1 <0> 0.0612 51 H31 7.4890 4.2380 -5.4922 H 1 <0> 0.0612 52 O3 10.2132 4.6830 -5.7226 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 @MOLECULE ZINC02560978 25 24 0 0 0 SMALL USER_CHARGES 2-amino-4-(1-carboxyethylamino)-4-oxo-butanoic acid @ATOM 1 C1 -5.8122 3.6627 2.6537 C.3 1 <0> -0.1362 2 C2 -4.5856 4.5739 2.5764 C.3 1 <0> 0.0886 3 H1 -4.6242 5.1580 1.6570 H 1 <0> 0.0936 4 C3 -4.5751 5.5038 3.7623 C.2 1 <0> 0.4611 5 O1 -3.6469 5.4862 4.5356 O.co2 1 <0> -0.6312 6 N1 -3.3693 3.7573 2.5854 N.am 1 <0> -0.6804 7 C4 -2.8967 3.2396 1.4343 C.2 1 <0> 0.5027 8 O2 -3.4783 3.4498 0.3910 O.2 1 <0> -0.5785 9 C5 -1.6456 2.3996 1.4435 C.3 1 <0> -0.1536 10 C6 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0062 11 H2 -1.2654 2.8077 -0.6373 H 1 <0> 0.1438 12 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4600 13 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6192 14 H3 -5.7736 3.0785 3.5732 H 1 <0> 0.0504 15 H4 -6.7172 4.2702 2.6470 H 1 <0> 0.0754 16 H5 -5.8198 2.9901 1.7960 H 1 <0> 0.0452 17 H6 -2.9041 3.5892 3.4198 H 1 <0> 0.4118 18 H7 -1.7973 1.5287 2.0812 H 1 <0> 0.1113 19 H8 -0.8140 2.9905 1.8275 H 1 <0> 0.1397 20 H9 -2.2422 0.7792 -1.4158 H 1 <0> 0.4288 21 H10 -2.4739 0.2325 0.1376 H 1 <0> 0.4270 22 O4 -5.5969 6.3515 3.9595 O.co2 1 <0> -0.7502 23 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7033 24 N2 -2.4144 1.0609 -0.4522 N.4 1 <0> -0.6242 25 H11 -3.3051 1.5697 -0.4059 H 1 <0> 0.4311 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 22 1 10 6 7 am 11 6 17 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 18 1 16 9 19 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 2 21 12 23 1 22 20 24 1 23 21 24 1 24 24 25 1 @MOLECULE ZINC02560979 37 36 0 0 0 SMALL USER_CHARGES 6-amino-2-(3-amino-3-carboxy-propanoyl)amino-hexanoic acid @ATOM 1 C1 -5.7217 3.0887 4.2335 C.3 1 <0> -0.1167 2 C2 -6.3846 3.0314 5.6113 C.3 1 <0> -0.1543 3 C3 -6.8578 1.6035 5.8906 C.3 1 <0> -0.0048 4 C4 -5.2485 4.5166 3.9542 C.3 1 <0> -0.1112 5 C5 -4.5856 4.5739 2.5764 C.3 1 <0> 0.0977 6 H1 -5.2755 4.1898 1.8250 H 1 <0> 0.0931 7 C6 -4.2299 6.0012 2.2491 C.2 1 <0> 0.4509 8 O1 -3.0786 6.3052 2.0442 O.co2 1 <0> -0.6174 9 N1 -3.3693 3.7573 2.5854 N.am 1 <0> -0.6891 10 C7 -2.8967 3.2396 1.4343 C.2 1 <0> 0.5118 11 O2 -3.4783 3.4498 0.3910 O.2 1 <0> -0.5588 12 C8 -1.6456 2.3996 1.4435 C.3 1 <0> -0.1490 13 C9 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0032 14 H2 -1.2654 2.8077 -0.6373 H 1 <0> 0.1465 15 C10 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4591 16 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6205 17 H3 -6.4410 2.7887 3.4715 H 1 <0> 0.0732 18 H4 -4.8673 2.4122 4.2130 H 1 <0> 0.0697 19 H5 -5.6653 3.3314 6.3733 H 1 <0> 0.0879 20 H6 -7.2390 3.7079 5.6317 H 1 <0> 0.0903 21 H7 -7.5771 1.3035 5.1285 H 1 <0> 0.1333 22 H8 -6.0034 0.9270 5.8701 H 1 <0> 0.1299 23 H9 -8.2498 2.2141 7.2791 H 1 <0> 0.4372 24 H10 -7.8157 0.6150 7.4215 H 1 <0> 0.4371 25 H11 -4.5292 4.8166 4.7162 H 1 <0> 0.0676 26 H12 -6.1029 5.1931 3.9747 H 1 <0> 0.0934 27 H13 -2.9041 3.5892 3.4198 H 1 <0> 0.3972 28 H14 -1.7973 1.5287 2.0812 H 1 <0> 0.1062 29 H15 -0.8140 2.9905 1.8275 H 1 <0> 0.1405 30 H16 -2.2422 0.7792 -1.4158 H 1 <0> 0.4317 31 H17 -2.4739 0.2325 0.1376 H 1 <0> 0.4241 32 N2 -7.4747 1.5551 7.2279 N.4 1 <0> -0.6473 33 H18 -6.7725 1.8085 7.9329 H 1 <0> 0.4391 34 O4 -5.1922 6.9349 2.1850 O.co2 1 <0> -0.7594 35 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6973 36 N3 -2.4144 1.0609 -0.4522 N.4 1 <0> -0.6236 37 H19 -3.3051 1.5697 -0.4059 H 1 <0> 0.4289 @BOND 1 1 2 1 2 1 4 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 32 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 34 1 19 9 10 am 20 9 27 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 15 1 28 13 36 1 29 15 16 2 30 15 35 1 31 23 32 1 32 24 32 1 33 30 36 1 34 31 36 1 35 32 33 1 36 36 37 1 @MOLECULE ZINC24708103 69 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0711 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1245 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5242 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5376 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7146 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1322 7 H1 -3.6522 -1.6939 -0.5616 H 1 <0> 0.1236 8 C5 -3.0463 -3.7608 -0.5987 C.3 1 <0> -0.1150 9 S1 -2.4437 -3.6822 -2.3079 S.3 1 <0> -0.1323 10 S2 -0.4404 -3.2946 -2.1101 S.3 1 <0> -0.0819 11 C6 0.3029 -4.9330 -1.8782 C.3 1 <0> -0.1288 12 C7 0.2208 -5.7202 -3.1875 C.3 1 <0> 0.1320 13 H2 0.7601 -5.1839 -3.9683 H 1 <0> 0.1279 14 C8 0.8383 -7.0813 -2.9948 C.2 1 <0> 0.4993 15 O2 0.1716 -8.0796 -3.1675 O.2 1 <0> -0.5507 16 N2 2.1314 -7.1893 -2.6304 N.am 1 <0> -0.6936 17 C9 2.7316 -8.5125 -2.4431 C.3 1 <0> 0.0525 18 C10 4.1754 -8.3566 -2.0402 C.2 1 <0> 0.4905 19 O3 4.6582 -7.2435 -1.9207 O.co2 1 <0> -0.6867 20 O4 4.8606 -9.3437 -1.8338 O.co2 1 <0> -0.6924 21 N3 -1.1827 -5.8717 -3.5791 N.am 1 <0> -0.7039 22 C11 -1.5045 -6.0586 -4.8745 C.2 1 <0> 0.5246 23 O5 -0.6321 -6.1013 -5.7160 O.2 1 <0> -0.5289 24 C12 -2.9482 -6.2144 -5.2774 C.3 1 <0> -0.1528 25 C13 -3.0366 -6.4120 -6.7920 C.3 1 <0> -0.1097 26 C14 -4.5024 -6.5702 -7.2010 C.3 1 <0> -0.0497 27 H3 -5.0746 -5.7155 -6.8401 H 1 <0> 0.1366 28 C15 -4.5999 -6.6417 -8.7031 C.2 1 <0> 0.4944 29 O6 -4.9029 -7.6909 -9.2451 O.co2 1 <0> -0.6808 30 O7 -4.3757 -5.6503 -9.3765 O.co2 1 <0> -0.6355 31 N4 -5.0436 -7.8041 -6.6159 N.4 1 <0> -0.6140 32 C16 -3.5150 -2.4264 1.4381 C.2 1 <0> 0.4942 33 O8 -2.7947 -2.0831 2.3514 O.2 1 <0> -0.5344 34 N5 -4.7632 -2.8662 1.6930 N.am 1 <0> -0.7001 35 C17 -5.2499 -2.9297 3.0733 C.3 1 <0> 0.0524 36 C18 -6.6637 -3.4513 3.0840 C.2 1 <0> 0.4933 37 O9 -7.2138 -3.7430 2.0358 O.co2 1 <0> -0.6941 38 O10 -7.2574 -3.5816 4.1409 O.co2 1 <0> -0.6928 39 C19 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0191 40 H4 1.9535 1.6326 -0.8497 H 1 <0> 0.0716 41 C20 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4676 42 O11 1.7295 4.2467 0.8334 O.co2 1 <0> -0.7063 43 O12 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.7017 44 N6 2.0906 1.6690 1.2464 N.3 1 <0> -0.8276 45 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0693 46 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0585 47 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0870 48 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.1018 49 H9 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4039 50 H10 -2.4084 -4.4280 -0.0189 H 1 <0> 0.1023 51 H11 -4.0688 -4.1381 -0.5910 H 1 <0> 0.1382 52 H12 1.3471 -4.8203 -1.5868 H 1 <0> 0.1451 53 H13 -0.2364 -5.4693 -1.0973 H 1 <0> 0.1042 54 H14 2.6646 -6.3908 -2.4922 H 1 <0> 0.4090 55 H15 2.1924 -9.0488 -1.6622 H 1 <0> 0.0651 56 H16 2.6732 -9.0733 -3.3759 H 1 <0> 0.0643 57 H17 -1.8804 -5.8375 -2.9061 H 1 <0> 0.4062 58 H18 -3.3749 -7.0811 -4.7724 H 1 <0> 0.0837 59 H19 -3.5029 -5.3197 -4.9947 H 1 <0> 0.1089 60 H20 -2.6100 -5.5453 -7.2970 H 1 <0> 0.1183 61 H21 -2.4819 -7.3067 -7.0747 H 1 <0> 0.0884 62 H22 -4.5139 -8.5953 -6.9500 H 1 <0> 0.4313 63 H23 -4.9784 -7.7562 -5.6101 H 1 <0> 0.4144 64 H24 -5.3394 -3.1407 0.9625 H 1 <0> 0.4044 65 H25 -4.6121 -3.5968 3.6531 H 1 <0> 0.0643 66 H26 -5.2272 -1.9324 3.5128 H 1 <0> 0.0651 67 H27 3.0593 1.9512 1.2362 H 1 <0> 0.3281 68 H28 1.6117 2.0489 2.0490 H 1 <0> 0.3348 69 H29 -6.0103 -7.9085 -6.8856 H 1 <0> 0.4290 @BOND 1 1 2 1 2 1 39 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 32 1 15 8 9 1 16 8 50 1 17 8 51 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 21 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 21 22 am 36 21 57 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 58 1 41 24 59 1 42 25 26 1 43 25 60 1 44 25 61 1 45 26 27 1 46 26 28 1 47 26 31 1 48 28 29 2 49 28 30 1 50 31 62 1 51 31 63 1 52 31 69 1 53 32 33 2 54 32 34 am 55 34 35 1 56 34 64 1 57 35 36 1 58 35 65 1 59 35 66 1 60 36 37 2 61 36 38 1 62 39 40 1 63 39 41 1 64 39 44 1 65 41 42 2 66 41 43 1 67 44 67 1 68 44 68 1 @MOLECULE ZINC00139440 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3814 0.0096 C.ar 1 <0> -0.0541 2 C2 1.1939 2.0585 0.0017 C.ar 1 <0> -0.1310 3 C3 2.3706 1.3349 -0.0134 C.ar 1 <0> 0.1139 4 N1 2.3519 0.0159 -0.0207 N.ar 1 <0> -0.4413 5 C4 1.2197 -0.6616 -0.0136 C.ar 1 <0> 0.1815 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1295 7 Cl1 1.2580 -2.3972 -0.0239 Cl 1 <0> -0.0108 8 C6 3.6911 2.0609 -0.0221 C.3 1 <0> 0.1893 9 Cl2 4.2340 2.3413 1.6742 Cl 1 <0> -0.0678 10 Cl3 4.9188 1.0650 -0.8892 Cl 1 <0> -0.0543 11 Cl4 3.5005 3.6450 -0.8618 Cl 1 <0> -0.0695 12 H1 -0.9519 1.9214 0.0259 H 1 <0> 0.1603 13 H2 1.2163 3.1383 0.0069 H 1 <0> 0.1552 14 H3 -0.9216 -0.5636 0.0082 H 1 <0> 0.1580 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 14 1 12 8 9 1 13 8 10 1 14 8 11 1 @MOLECULE ZINC19691770 15 15 0 0 0 SMALL USER_CHARGES 4-nitrobenzene-1,3-diol @ATOM 1 C1 -1.2193 1.7493 0.0173 C.ar 1 <0> -0.2725 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0229 3 C3 1.1750 1.7817 0.0004 C.ar 1 <0> -0.2219 4 C4 1.1588 3.1695 0.0071 C.ar 1 <0> 0.3308 5 C5 -0.0502 3.8473 0.0218 C.ar 1 <0> -0.3449 6 C6 -1.2407 3.1366 0.0298 C.ar 1 <0> 0.2219 7 O1 -2.4276 3.7983 0.0443 O.3 1 <0> -0.5154 8 O2 2.3274 3.8632 -0.0003 O.3 1 <0> -0.6492 9 N1 2.4656 1.0573 -0.0153 N.pl3 1 <0> 0.0715 10 O3 2.4804 -0.1606 -0.0216 O.2 1 <0> -0.2710 11 O4 3.5129 1.6791 -0.0220 O.3 1 <0> -0.1698 12 H1 -2.1464 1.1953 0.0187 H 1 <0> 0.1221 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1300 14 H3 -0.0648 4.9272 0.0267 H 1 <0> 0.1199 15 H4 -2.4441 4.8981 0.0542 H 1 <0> 0.4255 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 9 10 2 15 9 11 1 @MOLECULE ZINC00968225 26 26 0 0 0 SMALL USER_CHARGES 4-isopropylidene-1-methyl-cyclohexene @ATOM 1 C1 -2.5356 2.5714 -2.4743 C.3 1 <0> -0.1248 2 C2 -1.9259 2.1498 -1.1622 C.2 1 <0> -0.1242 3 C3 -0.7571 1.6025 -1.2054 C.2 1 <0> -0.1565 4 C4 -0.0132 1.1021 0.0014 C.3 1 <0> -0.0547 5 C5 -0.7265 1.5761 1.2496 C.2 1 <0> -0.1336 6 C6 -0.0667 2.0137 2.2933 C.2 1 <0> -0.1332 7 C7 1.4378 1.9322 2.3221 C.3 1 <0> -0.1174 8 C8 -0.8122 2.5984 3.4652 C.3 1 <0> -0.1147 9 C9 -2.2447 1.5196 1.2286 C.3 1 <0> -0.0850 10 C10 -2.7290 2.4032 0.0760 C.3 1 <0> -0.0779 11 H1 -1.8505 2.3309 -3.2872 H 1 <0> 0.0596 12 H2 -3.4769 2.0427 -2.6240 H 1 <0> 0.0639 13 H3 -2.7203 3.6455 -2.4606 H 1 <0> 0.0632 14 H4 -0.2837 1.4971 -2.1704 H 1 <0> 0.1049 15 H5 0.0141 0.0126 -0.0121 H 1 <0> 0.0804 16 H6 1.0042 1.4931 -0.0086 H 1 <0> 0.0796 17 H7 1.8592 2.8451 1.9011 H 1 <0> 0.0648 18 H8 1.7758 1.8173 3.3520 H 1 <0> 0.0628 19 H9 1.7667 1.0754 1.7341 H 1 <0> 0.0636 20 H10 -1.4221 1.8241 3.9308 H 1 <0> 0.0645 21 H11 -0.0991 2.9857 4.1929 H 1 <0> 0.0603 22 H12 -1.4548 3.4082 3.1196 H 1 <0> 0.0638 23 H13 -2.6406 1.8939 2.1726 H 1 <0> 0.0740 24 H14 -2.5748 0.4928 1.0708 H 1 <0> 0.0724 25 H15 -2.6287 3.4506 0.3605 H 1 <0> 0.0724 26 H16 -3.7777 2.1853 -0.1259 H 1 <0> 0.0718 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 2 13 5 9 1 14 6 7 1 15 6 8 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 10 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 @MOLECULE ZINC00967513 26 26 0 0 0 SMALL USER_CHARGES 4-isopropenyl-1-methyl-cyclohexene @ATOM 1 C1 -1.3821 3.8330 -2.3467 C.3 1 <0> -0.1232 2 C2 -1.0204 3.0696 -1.0987 C.2 1 <0> -0.1265 3 C3 -0.9522 3.7251 0.0154 C.2 1 <0> -0.1610 4 C4 -0.5951 3.1057 1.3349 C.3 1 <0> -0.0814 5 C5 -0.7392 1.5847 1.2635 C.3 1 <0> -0.0535 6 H1 -1.7956 1.3229 1.2039 H 1 <0> 0.0758 7 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1106 8 C7 -0.7612 1.5969 -1.2250 C.3 1 <0> -0.0843 9 C8 -0.1253 0.9557 2.4876 C.2 1 <0> -0.1182 10 C9 -0.8582 0.2136 3.2802 C.2 1 <0> -0.1985 11 C10 1.3318 1.1805 2.8000 C.3 1 <0> -0.1217 12 H2 -2.4644 3.8271 -2.4753 H 1 <0> 0.0649 13 H3 -1.0323 4.8615 -2.2576 H 1 <0> 0.0614 14 H4 -0.9110 3.3625 -3.2097 H 1 <0> 0.0616 15 H5 -1.1660 4.7835 -0.0058 H 1 <0> 0.1033 16 H6 0.4362 3.3559 1.5841 H 1 <0> 0.0750 17 H7 -1.2565 3.4964 2.1082 H 1 <0> 0.0707 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0665 19 H9 1.0088 1.4661 0.0003 H 1 <0> 0.0662 20 H10 -0.1604 1.4108 -2.1152 H 1 <0> 0.0725 21 H11 -1.7107 1.0694 -1.3156 H 1 <0> 0.0727 22 H12 -0.4182 -0.2372 4.1575 H 1 <0> 0.0974 23 H13 -1.9024 0.0525 3.0563 H 1 <0> 0.0964 24 H14 1.7733 1.8185 2.0344 H 1 <0> 0.0628 25 H15 1.4245 1.6631 3.7729 H 1 <0> 0.0658 26 H16 1.8514 0.2225 2.8186 H 1 <0> 0.0658 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 20 1 19 8 21 1 20 9 10 2 21 9 11 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE ZINC04899746 37 38 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-phenyl-propanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -6.2603 7.4402 -1.8399 C.ar 1 <0> -0.1064 2 C2 -5.2623 6.7271 -2.4773 C.ar 1 <0> -0.1060 3 C3 -4.6504 5.6680 -1.8332 C.ar 1 <0> -0.1030 4 C4 -5.0365 5.3221 -0.5517 C.ar 1 <0> -0.1214 5 C5 -6.0381 6.0319 0.0837 C.ar 1 <0> -0.1397 6 C6 -6.6464 7.0943 -0.5584 C.ar 1 <0> -0.1082 7 C7 -4.3698 4.1672 0.1502 C.3 1 <0> -0.0956 8 C8 -3.1550 4.6762 0.9287 C.3 1 <0> 0.0222 9 H1 -2.4911 5.2163 0.2537 H 1 <0> 0.1564 10 C9 -2.4177 3.5074 1.5298 C.2 1 <0> 0.5185 11 O1 -2.5775 3.2257 2.6985 O.2 1 <0> -0.5122 12 N1 -1.5807 2.7750 0.7685 N.am 1 <0> -0.5694 13 C10 -1.2939 3.0056 -0.6591 C.3 1 <0> 0.0852 14 C11 -0.8250 1.6304 -1.1965 C.3 1 <0> -0.1344 15 C12 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1081 16 C13 -0.7976 1.6145 1.2270 C.3 1 <0> 0.0900 17 H2 -1.4676 0.8402 1.6007 H 1 <0> 0.0856 18 C14 0.1613 2.0337 2.3114 C.2 1 <0> 0.4637 19 O2 0.1863 3.1826 2.6847 O.co2 1 <0> -0.6295 20 H3 -6.7386 8.2675 -2.3432 H 1 <0> 0.1303 21 H4 -4.9608 6.9971 -3.4786 H 1 <0> 0.1318 22 H5 -3.8709 5.1105 -2.3313 H 1 <0> 0.1311 23 H6 -6.3428 5.7589 1.0832 H 1 <0> 0.1248 24 H7 -7.4263 7.6513 -0.0606 H 1 <0> 0.1309 25 H8 -4.0470 3.4316 -0.5865 H 1 <0> 0.1230 26 H9 -5.0757 3.7048 0.8401 H 1 <0> 0.1061 27 H10 -0.5029 3.7469 -0.7723 H 1 <0> 0.0785 28 H11 -2.1953 3.3290 -1.1797 H 1 <0> 0.0736 29 H12 -0.1898 1.7499 -2.0742 H 1 <0> 0.0887 30 H13 -1.6758 0.9859 -1.4174 H 1 <0> 0.0781 31 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.0882 32 H15 1.0020 1.4839 0.0005 H 1 <0> 0.0809 33 H16 -4.2193 5.0989 2.6396 H 1 <0> 0.4405 34 H17 -2.8148 5.9766 2.4881 H 1 <0> 0.4460 35 O3 0.9874 1.1308 2.8626 O.co2 1 <0> -0.7482 36 N2 -3.6144 5.5938 1.9863 N.4 1 <0> -0.6274 37 H18 -4.1419 6.3641 1.5591 H 1 <0> 0.4353 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 36 1 19 10 11 2 20 10 12 am 21 12 16 1 22 12 13 1 23 13 14 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 17 1 33 16 18 1 34 18 19 2 35 18 35 1 36 33 36 1 37 34 36 1 38 36 37 1 @MOLECULE ZINC06090924 31 32 0 0 0 SMALL USER_CHARGES 3-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid @ATOM 1 C1 -2.4801 -0.3140 3.5544 C.2 1 <0> -0.2599 2 C2 -2.1427 0.0377 2.2862 C.2 1 <0> 0.1621 3 N1 -1.8501 -0.9461 1.3662 N.am 1 <0> -0.5158 4 C3 -1.8872 -2.2461 1.7026 C.2 1 <0> 0.6873 5 O1 -1.6176 -3.0826 0.8623 O.2 1 <0> -0.5287 6 N2 -2.2204 -2.6473 2.9419 N.am 1 <0> -0.6655 7 H1 -2.2468 -3.6233 3.1579 H 1 <0> 0.4282 8 C4 -2.5194 -1.7414 3.8959 C.2 1 <0> 0.5470 9 O2 -2.8169 -2.1011 5.0196 O.2 1 <0> -0.5265 10 C5 -1.4863 -0.5670 -0.0013 C.3 1 <0> 0.2947 11 H2 -2.0424 0.3183 -0.3096 H 1 <0> 0.1699 12 C6 0.0336 -0.3094 -0.1017 C.3 1 <0> 0.0839 13 H3 0.5648 -0.8469 0.6838 H 1 <0> 0.0672 14 C7 0.4167 -0.8605 -1.4934 C.3 1 <0> 0.0491 15 H4 1.1376 -1.6724 -1.3974 H 1 <0> 0.0752 16 C8 -0.9169 -1.3859 -2.0692 C.3 1 <0> 0.0507 17 H5 -1.3867 -0.6276 -2.6956 H 1 <0> 0.0902 18 O3 -1.7361 -1.6600 -0.9118 O.3 1 <0> -0.3303 19 C9 -0.6825 -2.6675 -2.8714 C.3 1 <0> 0.0868 20 O4 -1.9201 -3.1128 -3.4301 O.3 1 <0> -0.5605 21 O5 0.9418 0.1822 -2.3176 O.3 1 <0> -0.5377 22 O6 0.3103 1.0904 -0.0239 O.3 1 <0> -0.4921 23 C10 -2.0903 1.4667 1.8952 C.2 1 <0> 0.4931 24 O7 -1.8565 1.7728 0.7440 O.co2 1 <0> -0.5682 25 H6 -2.7141 0.4381 4.2933 H 1 <0> 0.1803 26 H7 0.0279 -2.4690 -3.6739 H 1 <0> 0.0561 27 H8 -0.2820 -3.4393 -2.2142 H 1 <0> 0.0579 28 H9 -1.8467 -3.9228 -3.9531 H 1 <0> 0.3770 29 H10 1.1988 -0.1084 -3.2033 H 1 <0> 0.3763 30 H11 1.2504 1.3093 -0.0817 H 1 <0> 0.3668 31 O8 -2.3021 2.4253 2.8173 O.co2 1 <0> -0.7145 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 26 1 27 19 27 1 28 20 28 1 29 21 29 1 30 22 30 1 31 23 24 2 32 23 31 1 @MOLECULE ZINC01677572 25 24 0 0 0 SMALL USER_CHARGES 5-guanidino-2-hydroxy-pentanoic acid @ATOM 1 H1 -2.0861 -0.4781 0.0194 H 1 <0> 0.4501 2 C1 -0.1654 0.1997 0.0047 C.cat 1 <0> 0.7352 3 N1 1.1435 -0.2205 -0.0100 N.pl3 1 <0> -0.8173 4 N2 -0.4561 1.5434 0.0148 N.pl3 1 <0> -0.6804 5 C2 0.6292 2.5276 0.0097 C.3 1 <0> 0.0933 6 C3 0.0380 3.9387 0.0229 C.3 1 <0> -0.1283 7 C4 1.1714 4.9665 0.0177 C.3 1 <0> -0.1303 8 C5 0.5801 6.3776 0.0309 C.3 1 <0> 0.0621 9 H2 -0.0958 6.4804 0.8797 H 1 <0> 0.1003 10 C6 1.6926 7.3873 0.1495 C.2 1 <0> 0.4337 11 O1 1.9092 8.1568 -0.7564 O.co2 1 <0> -0.6243 12 O2 -0.1407 6.6035 -1.1822 O.3 1 <0> -0.5605 13 H3 1.8620 0.4312 -0.0133 H 1 <0> 0.4368 14 H4 1.3485 -1.1685 -0.0171 H 1 <0> 0.4345 15 H5 -1.3796 1.8398 0.0211 H 1 <0> 0.4351 16 H6 1.2519 2.3862 0.8931 H 1 <0> 0.0934 17 H7 1.2349 2.3958 -0.8868 H 1 <0> 0.0915 18 H8 -0.5847 4.0800 -0.8605 H 1 <0> 0.0836 19 H9 -0.5679 4.0704 0.9194 H 1 <0> 0.0784 20 H10 1.7941 4.8251 0.9010 H 1 <0> 0.0859 21 H11 1.7771 4.8347 -0.8789 H 1 <0> 0.0661 22 H12 0.3996 6.5279 -1.9806 H 1 <0> 0.3723 23 N3 -1.1001 -0.7397 0.0086 N.pl3 1 <0> -0.8030 24 H13 -0.8319 -1.7308 0.0006 H 1 <0> 0.4534 25 O3 2.4430 7.4315 1.2617 O.co2 1 <0> -0.7618 @BOND 1 1 23 1 2 2 3 1 3 2 4 1 4 2 23 2 5 3 13 1 6 3 14 1 7 4 5 1 8 4 15 1 9 5 6 1 10 5 16 1 11 5 17 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 1 19 8 10 1 20 8 12 1 21 10 11 2 22 10 25 1 23 12 22 1 24 23 24 1 @MOLECULE ZINC13508949 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1617 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1398 3 H1 0.5115 -0.3605 -0.8933 H 1 <0> 0.0949 4 C3 -1.4358 -0.5427 0.0301 C.3 1 <0> 0.1157 5 N1 -2.0623 -0.1240 1.2922 N.pl3 1 <0> -0.7105 6 C4 -1.3542 -0.2662 2.4752 C.2 1 <0> 0.4030 7 C5 0.0209 -0.4502 2.4398 C.2 1 <0> -0.0951 8 C6 0.7198 -0.5885 3.6437 C.2 1 <0> 0.5419 9 N2 0.0259 -0.5385 4.8017 N.am 1 <0> -0.6499 10 C7 -1.3230 -0.3587 4.7832 C.2 1 <0> 0.6294 11 N3 -1.9862 -0.2272 3.6542 N.2 1 <0> -0.5925 12 N4 -2.0084 -0.3135 5.9709 N.pl3 1 <0> -0.8262 13 O1 1.9306 -0.7513 3.6477 O.2 1 <0> -0.5538 14 N5 0.6985 -0.4986 1.2006 N.pl3 1 <0> -0.7319 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0578 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0605 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0561 18 H5 -1.9969 -0.1358 -0.8111 H 1 <0> 0.0927 19 H6 -1.4215 -1.6310 -0.0294 H 1 <0> 0.0673 20 H7 -2.9586 0.2470 1.2970 H 1 <0> 0.4063 21 H8 -1.5313 -0.4091 6.8101 H 1 <0> 0.4137 22 H9 -2.9700 -0.1859 5.9715 H 1 <0> 0.4268 23 H10 1.6006 -0.8501 1.1407 H 1 <0> 0.4032 24 H11 0.4901 -0.6312 5.6484 H 1 <0> 0.4125 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 14 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 6 11 1 14 6 7 2 15 7 8 1 16 7 14 1 17 8 9 am 18 8 13 2 19 9 10 1 20 9 24 1 21 10 11 2 22 10 12 1 23 12 21 1 24 12 22 1 25 14 23 1 @MOLECULE ZINC08860488 55 54 0 0 0 SMALL USER_CHARGES icosa-5,8,11-trienoic acid @ATOM 1 C1 -13.0926 -5.3783 2.4656 C.3 1 <0> -0.1539 2 C2 -11.9281 -4.6599 3.1502 C.3 1 <0> -0.1261 3 C3 -10.6102 -5.3219 2.7430 C.3 1 <0> -0.1214 4 C4 -9.4457 -4.6035 3.4276 C.3 1 <0> -0.1210 5 C5 -8.1278 -5.2656 3.0203 C.3 1 <0> -0.1206 6 C6 -6.9633 -4.5472 3.7049 C.3 1 <0> -0.1207 7 C7 -5.6454 -5.2092 3.2977 C.3 1 <0> -0.1139 8 C8 -4.4809 -4.4908 3.9823 C.3 1 <0> -0.1012 9 C9 -3.1828 -5.1429 3.5812 C.2 1 <0> -0.1657 10 C10 -2.2105 -4.4173 3.0872 C.2 1 <0> -0.1456 11 C11 -2.3197 -2.9142 3.0820 C.3 1 <0> -0.0844 12 C12 -1.0988 -2.3197 3.7356 C.2 1 <0> -0.1623 13 C13 -0.3927 -1.4151 3.1038 C.2 1 <0> -0.1403 14 C14 -0.8875 -0.8501 1.7972 C.3 1 <0> -0.0843 15 C15 -0.8910 0.6551 1.8700 C.2 1 <0> -0.1717 16 C16 -0.2703 1.3566 0.9541 C.2 1 <0> -0.1380 17 C17 0.3073 0.6711 -0.2573 C.3 1 <0> -0.1050 18 C18 -0.1977 1.3640 -1.5245 C.3 1 <0> -0.0921 19 C19 0.3887 0.6680 -2.7545 C.3 1 <0> -0.1582 20 C20 -0.1086 1.3505 -4.0026 C.2 1 <0> 0.4573 21 O1 -0.8554 2.2965 -3.9172 O.co2 1 <0> -0.6420 22 H1 -12.9732 -5.3150 1.3840 H 1 <0> 0.0538 23 H2 -13.1028 -6.4251 2.7694 H 1 <0> 0.0525 24 H3 -14.0315 -4.9066 2.7557 H 1 <0> 0.0525 25 H4 -12.0475 -4.7232 4.2318 H 1 <0> 0.0595 26 H5 -11.9179 -3.6131 2.8464 H 1 <0> 0.0609 27 H6 -10.4908 -5.2586 1.6614 H 1 <0> 0.0614 28 H7 -10.6204 -6.3687 3.0467 H 1 <0> 0.0597 29 H8 -9.5651 -4.6668 4.5091 H 1 <0> 0.0596 30 H9 -9.4355 -3.5568 3.1238 H 1 <0> 0.0614 31 H10 -8.0084 -5.2023 1.9387 H 1 <0> 0.0618 32 H11 -8.1380 -6.3124 3.3241 H 1 <0> 0.0596 33 H12 -7.0827 -4.6105 4.7865 H 1 <0> 0.0598 34 H13 -6.9531 -3.5004 3.4011 H 1 <0> 0.0620 35 H14 -5.5260 -5.1459 2.2161 H 1 <0> 0.0631 36 H15 -5.6556 -6.2560 3.6015 H 1 <0> 0.0599 37 H16 -4.6003 -4.5541 5.0639 H 1 <0> 0.0661 38 H17 -4.4707 -3.4441 3.6785 H 1 <0> 0.0766 39 H18 -3.0542 -6.2085 3.7010 H 1 <0> 0.1068 40 H19 -1.3306 -4.8961 2.6836 H 1 <0> 0.1085 41 H20 -3.2102 -2.6127 3.6335 H 1 <0> 0.0817 42 H21 -2.3911 -2.5586 2.0542 H 1 <0> 0.0863 43 H22 -0.8061 -2.6393 4.7247 H 1 <0> 0.1065 44 H23 0.5441 -1.0741 3.5193 H 1 <0> 0.1084 45 H24 -1.8997 -1.2071 1.6071 H 1 <0> 0.0807 46 H25 -0.2306 -1.1733 0.9897 H 1 <0> 0.0876 47 H26 -1.4052 1.1555 2.6772 H 1 <0> 0.1047 48 H27 -0.1725 2.4262 1.0673 H 1 <0> 0.1078 49 H28 -0.0033 -0.3737 -0.2661 H 1 <0> 0.0713 50 H29 1.3953 0.7264 -0.2219 H 1 <0> 0.0659 51 H30 -1.2857 1.3087 -1.5599 H 1 <0> 0.0602 52 H31 0.1129 2.4088 -1.5157 H 1 <0> 0.0600 53 H32 1.4767 0.7233 -2.7190 H 1 <0> 0.0621 54 H33 0.0781 -0.3768 -2.7633 H 1 <0> 0.0618 55 O2 0.2780 0.9074 -5.2093 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 2 27 9 39 1 28 10 11 1 29 10 40 1 30 11 12 1 31 11 41 1 32 11 42 1 33 12 13 2 34 12 43 1 35 13 14 1 36 13 44 1 37 14 15 1 38 14 45 1 39 14 46 1 40 15 16 2 41 15 47 1 42 16 17 1 43 16 48 1 44 17 18 1 45 17 49 1 46 17 50 1 47 18 19 1 48 18 51 1 49 18 52 1 50 19 20 1 51 19 53 1 52 19 54 1 53 20 21 2 54 20 55 1 @MOLECULE ZINC01867127 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1866 2 C2 -1.2205 1.7493 0.0173 C.ar 1 <0> -0.1074 3 C3 -1.2431 3.1299 0.0298 C.ar 1 <0> -0.1530 4 C4 -0.0501 3.8427 0.0223 C.ar 1 <0> 0.1341 5 C5 1.1618 3.1626 0.0075 C.ar 1 <0> -0.1530 6 C6 1.1766 1.7819 0.0004 C.ar 1 <0> -0.1074 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1035 8 H2 -2.1472 1.1947 0.0187 H 1 <0> 0.1049 9 H3 -2.1867 3.6551 0.0413 H 1 <0> 0.1100 10 H4 2.0908 3.7133 0.0012 H 1 <0> 0.1100 11 H5 2.1180 1.2527 -0.0114 H 1 <0> 0.1049 12 S1 -0.0740 5.6045 0.0308 S.3 1 <0> -0.9602 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 10 1 12 6 11 1 @MOLECULE ZINC02574224 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0916 1.4787 -0.6166 C.3 1 <0> -0.1685 2 C2 -1.0572 -0.0278 -0.6339 C.2 1 <0> 0.5138 3 O1 -1.9801 -0.6611 -0.1657 O.2 1 <0> -0.5202 4 N1 0.0001 -0.6724 -1.1702 N.am 1 <0> -0.6467 5 C3 0.0825 -2.0788 -1.0923 C.2 1 <0> -0.1411 6 C4 0.1723 -2.8411 -2.2390 C.2 1 <0> 0.4699 7 N2 0.2518 -4.2101 -2.1308 N.am 1 <0> -0.6418 8 H1 0.3156 -4.7541 -2.9314 H 1 <0> 0.4357 9 C5 0.2422 -4.7990 -0.9213 C.2 1 <0> 0.7109 10 O2 0.3134 -6.0106 -0.8468 O.2 1 <0> -0.5344 11 N3 0.1557 -4.0723 0.2070 N.am 1 <0> -0.5558 12 C6 0.0805 -2.7279 0.1565 C.2 1 <0> 0.5653 13 O3 0.0068 -2.0782 1.1859 O.2 1 <0> -0.5051 14 C7 0.1486 -4.7497 1.5059 C.3 1 <0> 0.0809 15 N4 0.1817 -2.2397 -3.4747 N.pl3 1 <0> -0.8320 16 H2 -0.6349 1.8420 0.3041 H 1 <0> 0.0971 17 H3 -0.5389 1.8646 -1.4731 H 1 <0> 0.0793 18 H4 -2.1258 1.8191 -0.6681 H 1 <0> 0.0946 19 H5 0.7034 -0.1689 -1.6093 H 1 <0> 0.4012 20 H6 0.2200 -5.8268 1.3544 H 1 <0> 0.1005 21 H7 0.9979 -4.4090 2.0980 H 1 <0> 0.0801 22 H8 -0.7775 -4.5174 2.0318 H 1 <0> 0.0807 23 H9 0.1251 -1.2738 -3.5445 H 1 <0> 0.4250 24 H10 0.2450 -2.7810 -4.2771 H 1 <0> 0.4107 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 15 1 13 7 8 1 14 7 9 am 15 9 10 2 16 9 11 am 17 11 12 am 18 11 14 1 19 12 13 2 20 14 20 1 21 14 21 1 22 14 22 1 23 15 23 1 24 15 24 1 @MOLECULE ZINC04228295 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0320 1.4149 -0.2137 C.3 1 <0> 0.1443 2 C2 0.0058 -0.1117 -0.1186 C.3 1 <0> 0.0475 3 H1 0.5784 -0.5325 -0.9451 H 1 <0> 0.0720 4 C3 -1.4309 -0.6930 -0.0981 C.3 1 <0> 0.0332 5 H2 -2.1019 -0.0518 0.4735 H 1 <0> 0.0830 6 C4 -1.2215 -2.0501 0.6167 C.3 1 <0> 0.0715 7 H3 -1.1380 -2.8563 -0.1121 H 1 <0> 0.0655 8 C5 0.1053 -1.8740 1.3805 C.3 1 <0> 0.3451 9 O1 0.5597 -0.5287 1.1479 O.3 1 <0> -0.3284 10 C6 1.1436 -2.8677 0.8558 C.3 1 <0> 0.0490 11 O2 2.3632 -2.7113 1.5839 O.3 1 <0> -0.5257 12 O3 -0.1073 -2.0819 2.7782 O.3 1 <0> -0.7255 13 P1 -0.4789 -3.5178 3.4045 P.3 1 <0> 2.1474 14 O4 -1.7235 -4.1072 2.6574 O.2 1 <0> -1.1617 15 O5 0.7382 -4.4904 3.2393 O.3 1 <0> -1.1886 16 O6 -0.8129 -3.3532 4.9263 O.3 1 <0> -1.1843 17 O7 -2.2941 -2.3078 1.5251 O.3 1 <0> -0.4624 18 O8 -1.9220 -0.8858 -1.4261 O.3 1 <0> -0.5635 19 O9 1.3021 1.9201 -0.2970 O.3 1 <0> -0.7506 20 P2 1.6397 3.4903 -0.4093 P.3 1 <0> 2.1417 21 O10 0.8750 4.1027 -1.6318 O.2 1 <0> -1.1988 22 O11 1.1907 4.2162 0.9044 O.3 1 <0> -1.1920 23 O12 3.1819 3.6799 -0.6098 O.3 1 <0> -1.1761 24 H4 -0.5885 1.7098 -1.1033 H 1 <0> 0.0409 25 H5 -0.5201 1.8221 0.6718 H 1 <0> 0.0432 26 H6 0.7713 -3.8840 0.9845 H 1 <0> 0.0761 27 H7 1.3253 -2.6786 -0.2022 H 1 <0> 0.0280 28 H8 3.0681 -3.3111 1.3038 H 1 <0> 0.3533 29 H9 -3.1614 -2.3704 1.1019 H 1 <0> 0.3422 30 H10 -1.9847 -0.0718 -1.9443 H 1 <0> 0.3735 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 28 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 @MOLECULE ZINC13508950 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1617 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1398 3 H1 -1.0187 -0.3862 0.0097 H 1 <0> 0.0949 4 C3 0.7347 -0.5062 -1.2507 C.3 1 <0> 0.1157 5 N1 2.1315 -0.0535 -1.1827 N.pl3 1 <0> -0.7105 6 C4 2.8284 -0.1959 0.0069 C.2 1 <0> 0.4030 7 C5 2.1377 -0.4147 1.1907 C.2 1 <0> -0.0951 8 C6 2.8572 -0.5526 2.3823 C.2 1 <0> 0.5418 9 N2 4.2046 -0.4682 2.3357 N.am 1 <0> -0.6498 10 C7 4.8356 -0.2552 1.1488 C.2 1 <0> 0.6294 11 N3 4.1646 -0.1238 0.0245 N.2 1 <0> -0.5925 12 N4 6.2050 -0.1745 1.1241 N.pl3 1 <0> -0.8262 13 O1 2.2798 -0.7447 3.4418 O.2 1 <0> -0.5539 14 N5 0.7270 -0.4981 1.1838 N.pl3 1 <0> -0.7319 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0561 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0605 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0578 18 H5 0.7028 -1.5953 -1.2830 H 1 <0> 0.0673 19 H6 0.2594 -0.0978 -2.1426 H 1 <0> 0.0927 20 H7 2.5597 0.3391 -1.9595 H 1 <0> 0.4063 21 H8 6.7114 -0.2690 1.9460 H 1 <0> 0.4137 22 H9 6.6669 -0.0230 0.2847 H 1 <0> 0.4268 23 H10 0.2475 -0.8723 1.9394 H 1 <0> 0.4032 24 H11 4.7237 -0.5600 3.1500 H 1 <0> 0.4125 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 14 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 6 11 1 14 6 7 2 15 7 8 1 16 7 14 1 17 8 9 am 18 8 13 2 19 9 10 1 20 9 24 1 21 10 11 2 22 10 12 1 23 12 21 1 24 12 22 1 25 14 23 1 @MOLECULE ZINC08576188 14 14 0 0 0 SMALL USER_CHARGES 6-hydroxypyridine-3-carboxylic acid @ATOM 1 C1 2.4738 3.7293 -0.0015 C.ar 1 <0> -0.0334 2 C2 2.4755 5.1090 0.0059 C.ar 1 <0> -0.2004 3 C3 1.2626 5.7908 0.0212 C.ar 1 <0> 0.2904 4 N1 0.1122 5.1346 0.0287 N.ar 1 <0> -0.5166 5 C4 0.0637 3.8193 0.0162 C.ar 1 <0> 0.1574 6 C5 1.2383 3.0645 0.0067 C.ar 1 <0> -0.1709 7 C6 1.1811 1.5908 -0.0007 C.2 1 <0> 0.4948 8 O1 2.2089 0.9430 -0.0140 O.co2 1 <0> -0.6273 9 O2 1.2585 7.1457 0.0290 O.3 1 <0> -0.4870 10 H1 3.4005 3.1748 -0.0137 H 1 <0> 0.1428 11 H2 3.4080 5.6539 -0.0004 H 1 <0> 0.1340 12 H3 -0.8935 3.3192 0.0181 H 1 <0> 0.1714 13 H4 1.2490 7.5440 -0.8521 H 1 <0> 0.3925 14 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7475 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 5 6 ar 10 5 12 1 11 6 7 1 12 7 8 2 13 7 14 1 14 9 13 1 @MOLECULE ZINC03869277 10 9 0 0 0 SMALL USER_CHARGES 2-oxo-3-sulfanyl-propanoic acid @ATOM 1 C1 -1.3375 3.5762 0.0278 C.3 1 <0> -0.1058 2 C2 -1.3171 2.0694 0.0195 C.2 1 <0> 0.3354 3 O1 -2.3548 1.4513 0.0211 O.2 1 <0> -0.4179 4 C3 -0.0162 1.3417 0.0094 C.2 1 <0> 0.4417 5 O2 1.0257 1.9623 0.0028 O.co2 1 <0> -0.6071 6 S1 -3.0558 4.1576 0.0391 S.3 1 <0> -0.2226 7 H1 -0.8668 3.9114 0.8439 H 1 <0> 0.1019 8 H2 -0.8329 3.9513 -0.8625 H 1 <0> 0.1145 9 H3 -2.9457 5.4981 0.0459 H 1 <0> 0.0693 10 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7094 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 10 1 9 6 9 1 @MOLECULE ZINC03830510 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2390 -3.8591 0.5383 C.3 1 <0> -0.1444 2 C2 1.1825 -2.8106 0.3032 C.2 1 <0> 0.4521 3 O1 1.5013 -1.6550 0.1518 O.2 1 <0> -0.5048 4 O2 -0.1128 -3.1604 0.2620 O.3 1 <0> -0.3739 5 C3 -1.0602 -2.1149 0.0354 C.3 1 <0> 0.1401 6 C4 -2.4398 -2.7071 -0.0964 C.2 1 <0> -0.1853 7 C5 -3.4337 -1.8398 -0.2208 C.2 1 <0> 0.0981 8 N1 -4.7655 -2.2815 -0.3028 N.am 1 <0> -0.5511 9 C6 -5.2345 -3.6584 -0.6069 C.3 1 <0> 0.1192 10 H1 -5.3050 -3.9100 -1.6651 H 1 <0> 0.1393 11 C7 -6.5377 -3.2528 0.0475 C.3 1 <0> 0.1270 12 H2 -7.4211 -3.4570 -0.5576 H 1 <0> 0.1481 13 C8 -6.0033 -1.8544 -0.0999 C.2 1 <0> 0.5265 14 O3 -6.5119 -0.7544 -0.0515 O.2 1 <0> -0.4358 15 N2 -6.6737 -3.7008 1.4357 N.am 1 <0> -0.6961 16 C9 -7.8984 -3.8711 1.9719 C.2 1 <0> 0.5204 17 O4 -8.8879 -3.6535 1.3053 O.2 1 <0> -0.5182 18 C10 -8.0382 -4.3318 3.3999 C.3 1 <0> -0.0557 19 C11 -9.4995 -4.4419 3.7514 C.2 1 <0> -0.1238 20 C12 -10.3282 -5.5079 3.6321 C.2 1 <0> -0.1480 21 C13 -11.6477 -5.3783 4.0231 C.2 1 <0> -0.1554 22 C14 -12.0740 -4.1890 4.5142 C.2 1 <0> -0.1792 23 S1 -10.5865 -3.2045 4.4403 S.3 1 <0> 0.0523 24 S2 -4.1720 -4.7832 0.3617 S.3 1 <0> -0.2389 25 C15 -2.5156 -4.1996 -0.0764 C.3 1 <0> -0.0166 26 C16 -3.1400 -0.3984 -0.2731 C.2 1 <0> 0.5143 27 O5 -1.9800 -0.0114 -0.3094 O.co2 1 <0> -0.6581 28 O6 -4.0560 0.4126 -0.2802 O.co2 1 <0> -0.6471 29 H3 3.2228 -3.3899 0.5388 H 1 <0> 0.0960 30 H4 2.0655 -4.3404 1.5008 H 1 <0> 0.0950 31 H5 2.1929 -4.6056 -0.2547 H 1 <0> 0.0948 32 H6 -1.0419 -1.4197 0.8746 H 1 <0> 0.0931 33 H7 -0.8035 -1.5844 -0.8816 H 1 <0> 0.0976 34 H8 -5.8823 -3.8748 1.9689 H 1 <0> 0.4153 35 H9 -7.5623 -5.3056 3.5158 H 1 <0> 0.1217 36 H10 -7.5584 -3.6117 4.0627 H 1 <0> 0.1136 37 H11 -9.9631 -6.4445 3.2372 H 1 <0> 0.1313 38 H12 -12.3289 -6.2121 3.9381 H 1 <0> 0.1315 39 H13 -13.0573 -3.9105 4.8633 H 1 <0> 0.1836 40 H14 -2.2566 -4.5817 -1.0638 H 1 <0> 0.0937 41 H15 -1.7988 -4.5820 0.6502 H 1 <0> 0.1278 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 32 1 10 5 33 1 11 6 25 1 12 6 7 2 13 7 8 1 14 7 26 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 24 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 34 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 35 1 30 18 36 1 31 19 23 1 32 19 20 2 33 20 21 1 34 20 37 1 35 21 22 2 36 21 38 1 37 22 23 1 38 22 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC04095529 29 29 0 0 0 SMALL USER_CHARGES 2,4,5-trihydroxy-6-(hydroxymethyl)-3-sulfoamino-tetrahydropyran @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0811 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0682 3 H1 0.5160 3.3971 -0.8262 H 1 <0> 0.0819 4 C3 2.5280 3.7272 -0.1279 C.3 1 <0> 0.0459 5 H2 3.1701 3.3838 0.6833 H 1 <0> 0.0842 6 C4 2.3844 5.2506 -0.0570 C.3 1 <0> 0.1131 7 H3 1.7831 5.5996 -0.8966 H 1 <0> 0.0782 8 C5 1.6952 5.6268 1.2582 C.3 1 <0> 0.1464 9 H4 2.3205 5.3218 2.0973 H 1 <0> 0.1115 10 C6 0.3442 4.9114 1.3402 C.3 1 <0> 0.2521 11 H5 -0.2952 5.2475 0.5240 H 1 <0> 0.0636 12 O1 0.5468 3.5006 1.2373 O.3 1 <0> -0.3848 13 O2 -0.2798 5.2133 2.5898 O.3 1 <0> -0.5063 14 N1 1.4867 7.0762 1.3045 N.pl3 1 <0> -1.0919 15 S1 1.6019 7.8836 2.7457 S.o2 1 <0> 2.8121 16 O3 1.3782 9.2576 2.4605 O.2 1 <0> -0.9928 17 O4 0.8121 7.1612 3.6803 O.2 1 <0> -0.9559 18 O5 3.0455 7.7659 3.2133 O.3 1 <0> -0.9093 19 O6 3.6779 5.8557 -0.1090 O.3 1 <0> -0.5466 20 O7 3.1048 3.3586 -1.3822 O.3 1 <0> -0.5545 21 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5615 22 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0612 23 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0644 24 H8 -1.1420 4.7925 2.7107 H 1 <0> 0.3896 25 H9 1.2811 7.5628 0.4910 H 1 <0> 0.4228 26 H10 3.2236 8.2075 4.0550 H 1 <0> 0.4612 27 H11 4.1745 5.6537 -0.9138 H 1 <0> 0.3928 28 H12 3.2207 2.4054 -1.4969 H 1 <0> 0.3875 29 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3859 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 24 1 21 14 15 1 22 14 25 1 23 15 16 2 24 15 17 2 25 15 18 1 26 18 26 1 27 19 27 1 28 20 28 1 29 21 29 1 @MOLECULE ZINC03869279 13 12 0 0 0 SMALL USER_CHARGES 2-oxo-3-phosphonooxy-propanoic acid @ATOM 1 C1 -2.6100 1.1650 0.0208 C.3 1 <0> 0.1019 2 C2 -1.3153 1.9362 0.0188 C.2 1 <0> 0.3109 3 O1 -1.3316 3.1439 0.0255 O.2 1 <0> -0.4355 4 C3 -0.0144 1.2085 0.0087 C.2 1 <0> 0.4392 5 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6148 6 O3 -3.7086 2.0788 0.0309 O.3 1 <0> -0.7555 7 P1 -5.2462 1.6013 0.0356 P.3 1 <0> 2.1442 8 O4 -5.4746 0.6845 1.1748 O.2 1 <0> -1.1712 9 H1 -2.6590 0.5938 -0.7986 H 1 <0> 0.0592 10 H2 -2.6550 0.5328 0.9075 H 1 <0> 0.0642 11 O5 1.1419 1.8972 0.0013 O.co2 1 <0> -0.7476 12 O6 -6.2065 2.8856 0.1794 O.3 1 <0> -1.1876 13 O7 -5.5751 0.8370 -1.3427 O.3 1 <0> -1.2075 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 11 1 9 6 7 1 10 7 8 2 11 7 12 1 12 7 13 1 @MOLECULE ZINC02562358 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4636 0.0101 C.3 1 <0> -0.0435 2 C2 1.4163 1.9970 -0.0007 C.3 1 <0> 0.0576 3 H1 1.9282 1.6467 -0.8971 H 1 <0> 0.0953 4 C3 2.1538 1.4881 1.2412 C.3 1 <0> 0.0740 5 H2 1.6725 1.8801 2.1371 H 1 <0> 0.0897 6 C4 2.1040 -0.0424 1.2610 C.3 1 <0> 0.1002 7 H3 2.5785 -0.4103 2.1707 H 1 <0> 0.1194 8 C5 0.6443 -0.5002 1.2251 C.3 1 <0> 0.0442 9 H4 0.1192 -0.1073 2.0957 H 1 <0> 0.1594 10 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.4939 11 C6 0.5894 -2.0291 1.2443 C.3 1 <0> 0.0552 12 O1 -0.7718 -2.4558 1.3282 O.3 1 <0> -0.5823 13 O2 2.7946 -0.5571 0.1208 O.3 1 <0> -0.5657 14 O3 3.5145 1.9229 1.2006 O.3 1 <0> -0.5491 15 O4 1.3941 3.4258 0.0085 O.3 1 <0> -0.5405 16 H5 -0.5288 1.8147 0.9066 H 1 <0> 0.1407 17 H6 -0.5458 1.8242 -0.8727 H 1 <0> 0.1416 18 H7 -0.9439 -0.3520 -0.0448 H 1 <0> 0.4412 19 H8 1.0371 -2.4202 0.3306 H 1 <0> 0.0847 20 H9 1.1409 -2.4017 2.1075 H 1 <0> 0.0978 21 H10 -0.8826 -3.4163 1.3447 H 1 <0> 0.4135 22 H11 3.7266 -0.3029 0.0776 H 1 <0> 0.4181 23 H12 3.6198 2.8839 1.1807 H 1 <0> 0.4075 24 H13 0.9388 3.8170 -0.7496 H 1 <0> 0.4003 25 H14 0.5177 -0.3280 -0.8025 H 1 <0> 0.4344 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 10 18 1 18 10 25 1 19 11 12 1 20 11 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC08860500 62 61 0 0 0 SMALL USER_CHARGES (2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid @ATOM 1 C1 -14.6046 0.2647 13.8444 C.3 1 <0> -0.1540 2 C2 -13.8885 -0.2287 12.5856 C.3 1 <0> -0.1264 3 C3 -12.4960 0.4007 12.5112 C.3 1 <0> -0.1210 4 C4 -11.7798 -0.0927 11.2524 C.3 1 <0> -0.1215 5 C5 -10.3873 0.5367 11.1781 C.3 1 <0> -0.1203 6 C6 -9.6711 0.0433 9.9193 C.3 1 <0> -0.1212 7 C7 -8.2786 0.6727 9.8449 C.3 1 <0> -0.1200 8 C8 -7.5624 0.1793 8.5861 C.3 1 <0> -0.1214 9 C9 -6.1699 0.8087 8.5117 C.3 1 <0> -0.1199 10 C10 -5.4537 0.3153 7.2529 C.3 1 <0> -0.1218 11 C11 -4.0612 0.9447 7.1786 C.3 1 <0> -0.1198 12 C12 -3.3451 0.4513 5.9198 C.3 1 <0> -0.1180 13 C13 -1.9525 1.0807 5.8454 C.3 1 <0> -0.0982 14 C14 -1.2471 0.5947 4.6055 C.2 1 <0> -0.1024 15 C15 -0.7691 1.4573 3.7432 C.2 1 <0> -0.2467 16 C16 -0.0638 0.9713 2.5033 C.3 1 <0> 0.1346 17 H1 0.9829 1.2737 2.5386 H 1 <0> 0.1255 18 C17 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0008 19 H2 -1.7755 1.2768 1.2315 H 1 <0> 0.1409 20 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1006 21 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7615 22 P1 -0.2267 1.2297 -2.6516 P.3 1 <0> 2.1068 23 O2 -0.1121 -0.2360 -2.8225 O.2 1 <0> -1.1478 24 O3 -0.1458 -0.4537 2.4363 O.3 1 <0> -0.5273 25 H3 -14.6980 1.3501 13.8075 H 1 <0> 0.0532 26 H4 -15.5967 -0.1837 13.8974 H 1 <0> 0.0532 27 H5 -14.0294 -0.0207 14.7252 H 1 <0> 0.0530 28 H6 -14.4637 0.0567 11.7048 H 1 <0> 0.0605 29 H7 -13.7951 -1.3141 12.6225 H 1 <0> 0.0603 30 H8 -11.9207 0.1153 13.3920 H 1 <0> 0.0602 31 H9 -12.5893 1.4861 12.4743 H 1 <0> 0.0604 32 H10 -12.3551 0.1927 10.3717 H 1 <0> 0.0609 33 H11 -11.6865 -1.1781 11.2894 H 1 <0> 0.0607 34 H12 -9.8120 0.2513 12.0588 H 1 <0> 0.0600 35 H13 -10.4806 1.6221 11.1411 H 1 <0> 0.0602 36 H14 -10.2464 0.3287 9.0385 H 1 <0> 0.0609 37 H15 -9.5778 -1.0421 9.9562 H 1 <0> 0.0607 38 H16 -7.7033 0.3873 10.7256 H 1 <0> 0.0599 39 H17 -8.3719 1.7581 9.8080 H 1 <0> 0.0600 40 H18 -8.1377 0.4647 7.7053 H 1 <0> 0.0611 41 H19 -7.4691 -0.9061 8.6230 H 1 <0> 0.0610 42 H20 -5.5946 0.5233 9.3925 H 1 <0> 0.0602 43 H21 -6.2632 1.8941 8.4748 H 1 <0> 0.0599 44 H22 -6.0290 0.6007 6.3722 H 1 <0> 0.0619 45 H23 -5.3604 -0.7701 7.2899 H 1 <0> 0.0622 46 H24 -3.4860 0.6593 8.0593 H 1 <0> 0.0619 47 H25 -4.1546 2.0301 7.1416 H 1 <0> 0.0606 48 H26 -3.9203 0.7367 5.0390 H 1 <0> 0.0643 49 H27 -3.2517 -0.6341 5.9567 H 1 <0> 0.0668 50 H28 -1.3773 0.7953 6.7261 H 1 <0> 0.0790 51 H29 -2.0459 2.1661 5.8085 H 1 <0> 0.0671 52 H30 -1.1357 -0.4647 4.4278 H 1 <0> 0.1262 53 H31 -0.8806 2.5168 3.9209 H 1 <0> 0.1168 54 H32 0.0021 -0.0041 0.0020 H 1 <0> 0.0909 55 H33 1.0099 1.4631 0.0003 H 1 <0> 0.0612 56 H34 -1.1648 3.3997 2.1238 H 1 <0> 0.4198 57 H35 0.3165 3.3498 1.3694 H 1 <0> 0.4312 58 H36 -1.0502 -0.7944 2.4021 H 1 <0> 0.3865 59 O4 -1.3056 1.8090 -3.6968 O.3 1 <0> -1.1604 60 O5 1.2047 1.9151 -2.9226 O.3 1 <0> -1.1840 61 N1 -0.6555 3.0502 1.3138 N.4 1 <0> -0.6320 62 H37 -1.0768 3.4365 0.4609 H 1 <0> 0.4555 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 1 36 12 48 1 37 12 49 1 38 13 14 1 39 13 50 1 40 13 51 1 41 14 15 2 42 14 52 1 43 15 16 1 44 15 53 1 45 16 17 1 46 16 18 1 47 16 24 1 48 18 19 1 49 18 20 1 50 18 61 1 51 20 21 1 52 20 54 1 53 20 55 1 54 21 22 1 55 22 23 2 56 22 59 1 57 22 60 1 58 24 58 1 59 56 61 1 60 57 61 1 61 61 62 1 @MOLECULE ZINC03830509 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2588 -3.8701 0.3359 C.3 1 <0> -0.1444 2 C2 1.1923 -2.8153 0.1914 C.2 1 <0> 0.4522 3 O1 1.5025 -1.6513 0.0980 O.2 1 <0> -0.5048 4 O2 -0.1024 -3.1690 0.1664 O.3 1 <0> -0.3740 5 C3 -1.0596 -2.1172 0.0270 C.3 1 <0> 0.1398 6 C4 -2.4401 -2.7080 -0.1005 C.2 1 <0> -0.1815 7 C5 -3.4337 -1.8398 -0.2207 C.2 1 <0> 0.0974 8 N1 -4.7565 -2.2823 -0.3937 N.am 1 <0> -0.5468 9 C6 -5.2852 -3.6463 -0.1320 C.3 1 <0> 0.1221 10 H1 -5.5721 -3.8513 0.8994 H 1 <0> 0.1308 11 C7 -6.4248 -3.2747 -1.0564 C.3 1 <0> 0.1288 12 H2 -6.3128 -3.6510 -2.0732 H 1 <0> 0.1610 13 C8 -5.9242 -1.8692 -0.8641 C.2 1 <0> 0.5257 14 O3 -6.4062 -0.7742 -1.0638 O.2 1 <0> -0.4404 15 N2 -7.7548 -3.5209 -0.4936 N.am 1 <0> -0.7096 16 C9 -8.8055 -3.7262 -1.3124 C.2 1 <0> 0.5203 17 O4 -8.6499 -3.7070 -2.5150 O.2 1 <0> -0.5134 18 C10 -10.1736 -3.9795 -0.7335 C.3 1 <0> -0.0549 19 C11 -11.1639 -4.1759 -1.8523 C.2 1 <0> -0.1271 20 C12 -11.5337 -5.3225 -2.4736 C.2 1 <0> -0.1468 21 C13 -12.4724 -5.2634 -3.4865 C.2 1 <0> -0.1559 22 C14 -12.9955 -4.0606 -3.8286 C.2 1 <0> -0.1780 23 S1 -12.1604 -2.9597 -2.6981 S.3 1 <0> 0.0530 24 S2 -4.0531 -4.8087 -0.8124 S.3 1 <0> -0.2339 25 C15 -2.5172 -4.2005 -0.0813 C.3 1 <0> -0.0191 26 C16 -3.1492 -0.3964 -0.1722 C.2 1 <0> 0.5158 27 O5 -1.9919 -0.0022 -0.1252 O.co2 1 <0> -0.6571 28 O6 -4.0701 0.4091 -0.1788 O.co2 1 <0> -0.6481 29 H3 3.2406 -3.3965 0.3359 H 1 <0> 0.0960 30 H4 2.1144 -4.4069 1.2735 H 1 <0> 0.0948 31 H5 2.1930 -4.5699 -0.4973 H 1 <0> 0.0949 32 H6 -1.0203 -1.4716 0.9044 H 1 <0> 0.0954 33 H7 -0.8306 -1.5332 -0.8644 H 1 <0> 0.0975 34 H8 -7.8792 -3.5363 0.4682 H 1 <0> 0.4081 35 H9 -10.1452 -4.8746 -0.1122 H 1 <0> 0.1205 36 H10 -10.4753 -3.1256 -0.1270 H 1 <0> 0.1138 37 H11 -11.1010 -6.2680 -2.1818 H 1 <0> 0.1313 38 H12 -12.7842 -6.1621 -3.9979 H 1 <0> 0.1318 39 H13 -13.7299 -3.8289 -4.5858 H 1 <0> 0.1840 40 H14 -1.6703 -4.6071 -0.6340 H 1 <0> 0.1268 41 H15 -2.4646 -4.5457 0.9512 H 1 <0> 0.0939 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 32 1 10 5 33 1 11 6 25 1 12 6 7 2 13 7 8 1 14 7 26 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 24 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 34 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 35 1 30 18 36 1 31 19 23 1 32 19 20 2 33 20 21 1 34 20 37 1 35 21 22 2 36 21 38 1 37 22 23 1 38 22 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC05509432 20 19 0 0 0 SMALL USER_CHARGES 2-(butanoylamino)acetic acid @ATOM 1 C1 -3.8141 1.6813 0.0293 C.3 1 <0> -0.1517 2 C2 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1082 3 C3 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1401 4 C4 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5011 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5607 6 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7073 7 C5 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0751 8 C6 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4588 9 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 10 H1 -3.8761 2.3022 0.9230 H 1 <0> 0.0532 11 H2 -3.8846 2.3119 -0.8570 H 1 <0> 0.0532 12 H3 -4.6329 0.9618 0.0292 H 1 <0> 0.0542 13 H4 -2.4169 0.3134 -0.8748 H 1 <0> 0.0675 14 H5 -2.4084 0.3037 0.9051 H 1 <0> 0.0676 15 H6 -1.3916 2.5653 0.9126 H 1 <0> 0.0899 16 H7 -1.4000 2.5749 -0.8673 H 1 <0> 0.0900 17 H8 1.1304 2.8682 0.0067 H 1 <0> 0.4072 18 H9 2.4967 0.5526 0.8712 H 1 <0> 0.0720 19 H10 2.4797 0.5621 -0.9086 H 1 <0> 0.0721 20 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7577 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 17 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 9 2 19 8 20 1 @MOLECULE ZINC04349676 53 56 0 0 0 SMALL USER_CHARGES 3,5,7-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-chromen-4-one @ATOM 1 C1 3.3532 2.6111 6.0311 C.ar 1 <0> -0.0238 2 C2 4.0548 2.9237 7.1761 C.ar 1 <0> -0.1748 3 C3 5.3522 3.4076 7.0883 C.ar 1 <0> 0.1306 4 C4 5.9548 3.5746 5.8424 C.ar 1 <0> 0.0723 5 C5 5.2601 3.2586 4.6910 C.ar 1 <0> -0.0701 6 C6 3.9527 2.7710 4.7790 C.ar 1 <0> -0.0927 7 C7 3.2062 2.4319 3.5535 C.2 1 <0> 0.1764 8 C8 2.5614 1.2333 3.4884 C.2 1 <0> -0.0721 9 C9 1.8387 0.8924 2.3158 C.2 1 <0> 0.4085 10 O1 1.2493 -0.1724 2.2212 O.2 1 <0> -0.4374 11 C10 1.8280 1.8723 1.2180 C.ar 1 <0> -0.2620 12 C11 1.1400 1.6185 0.0240 C.ar 1 <0> 0.2210 13 C12 1.1490 2.5667 -0.9816 C.ar 1 <0> -0.2057 14 C13 1.8413 3.7609 -0.8100 C.ar 1 <0> 0.1946 15 C14 2.5288 4.0164 0.3659 C.ar 1 <0> -0.1812 16 C15 2.5321 3.0774 1.3864 C.ar 1 <0> 0.1811 17 O2 3.1968 3.3116 2.5372 O.3 1 <0> -0.2060 18 O3 1.8439 4.6851 -1.8044 O.3 1 <0> -0.4881 19 O4 0.4652 0.4527 -0.1416 O.3 1 <0> -0.4730 20 O5 2.6105 0.3700 4.5393 O.3 1 <0> -0.4554 21 O6 7.2267 4.0491 5.7604 O.3 1 <0> -0.4824 22 O7 6.0370 3.7198 8.2197 O.3 1 <0> -0.3176 23 C16 5.3597 3.5246 9.4627 C.3 1 <0> 0.2095 24 H1 5.0084 2.4948 9.5274 H 1 <0> 0.1176 25 C17 6.3220 3.8095 10.6188 C.3 1 <0> 0.0684 26 H2 7.1946 3.1618 10.5344 H 1 <0> 0.0779 27 C18 6.7641 5.2748 10.5554 C.3 1 <0> 0.0821 28 H3 7.3113 5.4508 9.6294 H 1 <0> 0.0854 29 C19 5.5240 6.1730 10.5965 C.3 1 <0> 0.0928 30 H4 5.8259 7.2155 10.4962 H 1 <0> 0.0725 31 C20 4.5925 5.7967 9.4413 C.3 1 <0> 0.1050 32 H5 5.0989 5.9754 8.4928 H 1 <0> 0.0819 33 O8 4.2444 4.4144 9.5427 O.3 1 <0> -0.3485 34 C21 3.3236 6.6488 9.5108 C.3 1 <0> 0.0889 35 O9 2.5064 6.3802 8.3697 O.3 1 <0> -0.5671 36 O10 4.8423 5.9894 11.8389 O.3 1 <0> -0.5321 37 O11 7.6058 5.5706 11.6717 O.3 1 <0> -0.5517 38 O12 5.6614 3.5633 11.8618 O.3 1 <0> -0.5139 39 H6 2.3418 2.2389 6.1020 H 1 <0> 0.1430 40 H7 3.5916 2.7962 8.1433 H 1 <0> 0.1484 41 H8 5.7256 3.3882 3.7251 H 1 <0> 0.1440 42 H9 0.6170 2.3800 -1.9028 H 1 <0> 0.1508 43 H10 3.0627 4.9473 0.4874 H 1 <0> 0.1544 44 H11 1.1199 5.3237 -1.7497 H 1 <0> 0.4051 45 H12 0.9944 -0.2559 -0.5327 H 1 <0> 0.4041 46 H13 3.3507 -0.2513 4.5037 H 1 <0> 0.3863 47 H14 7.2838 5.0124 5.6975 H 1 <0> 0.3887 48 H15 2.7716 6.4052 10.4185 H 1 <0> 0.0690 49 H16 3.5950 7.7044 9.5229 H 1 <0> 0.0621 50 H17 1.6830 6.8868 8.3476 H 1 <0> 0.3835 51 H18 5.3744 6.2094 12.6158 H 1 <0> 0.3853 52 H19 8.4117 5.0374 11.7089 H 1 <0> 0.3864 53 H20 5.3497 2.6542 11.9681 H 1 <0> 0.3776 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 46 1 33 21 47 1 34 22 23 1 35 23 24 1 36 23 33 1 37 23 25 1 38 25 26 1 39 25 27 1 40 25 38 1 41 27 28 1 42 27 29 1 43 27 37 1 44 29 30 1 45 29 31 1 46 29 36 1 47 31 32 1 48 31 33 1 49 31 34 1 50 34 35 1 51 34 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC03830508 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2390 -3.8591 0.5383 C.3 1 <0> -0.1445 2 C2 1.1825 -2.8106 0.3032 C.2 1 <0> 0.4523 3 O1 1.5013 -1.6550 0.1518 O.2 1 <0> -0.5051 4 O2 -0.1128 -3.1604 0.2620 O.3 1 <0> -0.3736 5 C3 -1.0602 -2.1149 0.0354 C.3 1 <0> 0.1398 6 C4 -2.4398 -2.7071 -0.0964 C.2 1 <0> -0.1817 7 C5 -3.4337 -1.8398 -0.2208 C.2 1 <0> 0.0975 8 N1 -4.7655 -2.2815 -0.3028 N.am 1 <0> -0.5473 9 C6 -5.2345 -3.6584 -0.6069 C.3 1 <0> 0.1218 10 H1 -5.3050 -3.9100 -1.6651 H 1 <0> 0.1306 11 C7 -6.5377 -3.2528 0.0475 C.3 1 <0> 0.1286 12 H2 -6.6377 -3.5836 1.0812 H 1 <0> 0.1609 13 C8 -6.0033 -1.8544 -0.0999 C.2 1 <0> 0.5260 14 O3 -6.5120 -0.7544 -0.0518 O.2 1 <0> -0.4390 15 N2 -7.7253 -3.5307 -0.7641 N.am 1 <0> -0.7098 16 C9 -8.9221 -3.7055 -0.1695 C.2 1 <0> 0.5202 17 O4 -9.0159 -3.6328 1.0375 O.2 1 <0> -0.5133 18 C10 -10.1437 -3.9914 -1.0043 C.3 1 <0> -0.0546 19 C11 -11.3428 -4.1439 -0.1043 C.2 1 <0> -0.1261 20 C12 -12.2143 -3.1982 0.3241 C.2 1 <0> -0.1452 21 C13 -13.2538 -3.5719 1.1550 C.2 1 <0> -0.1532 22 C14 -13.3710 -4.8729 1.5169 C.2 1 <0> -0.1771 23 S1 -11.9886 -5.6182 0.6680 S.3 1 <0> 0.0440 24 S2 -4.1720 -4.7832 0.3617 S.3 1 <0> -0.2344 25 C15 -2.5156 -4.1996 -0.0764 C.3 1 <0> -0.0188 26 C16 -3.1400 -0.3984 -0.2731 C.2 1 <0> 0.5157 27 O5 -1.9800 -0.0114 -0.3094 O.co2 1 <0> -0.6576 28 O6 -4.0560 0.4126 -0.2802 O.co2 1 <0> -0.6474 29 H3 3.2228 -3.3899 0.5388 H 1 <0> 0.0960 30 H4 2.0655 -4.3404 1.5008 H 1 <0> 0.0952 31 H5 2.1929 -4.6056 -0.2547 H 1 <0> 0.0948 32 H6 -1.0419 -1.4197 0.8746 H 1 <0> 0.0939 33 H7 -0.8035 -1.5844 -0.8816 H 1 <0> 0.0982 34 H8 -7.6503 -3.5889 -1.7295 H 1 <0> 0.4080 35 H9 -10.3117 -3.1665 -1.6968 H 1 <0> 0.1211 36 H10 -9.9920 -4.9127 -1.5667 H 1 <0> 0.1132 37 H11 -12.0980 -2.1682 0.0210 H 1 <0> 0.1329 38 H12 -13.9619 -2.8381 1.5109 H 1 <0> 0.1327 39 H13 -14.1110 -5.3385 2.1509 H 1 <0> 0.1841 40 H14 -2.2566 -4.5817 -1.0638 H 1 <0> 0.0935 41 H15 -1.7988 -4.5820 0.6502 H 1 <0> 0.1282 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 32 1 10 5 33 1 11 6 25 1 12 6 7 2 13 7 8 1 14 7 26 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 24 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 34 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 35 1 30 18 36 1 31 19 23 1 32 19 20 2 33 20 21 1 34 20 37 1 35 21 22 2 36 21 38 1 37 22 23 1 38 22 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC03869291 22 22 0 0 0 SMALL USER_CHARGES 4-(3-pyridyl)butanoic acid @ATOM 1 C1 0.3601 -0.5570 4.1804 C.ar 1 <0> -0.1715 2 C2 -0.3412 -0.1353 3.0609 C.ar 1 <0> -0.0767 3 C3 0.0000 1.0800 2.4877 C.ar 1 <0> -0.1176 4 C4 1.0134 1.8307 3.0535 C.ar 1 <0> 0.0980 5 N1 1.6559 1.4002 4.1215 N.ar 1 <0> -0.4858 6 C5 1.3619 0.2470 4.6898 C.ar 1 <0> 0.0812 7 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0817 8 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0919 9 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1580 10 C9 -0.0473 1.1067 -2.4714 C.2 1 <0> 0.4572 11 O1 0.9454 0.4249 -2.3737 O.co2 1 <0> -0.6415 12 H1 0.1234 -1.4999 4.6508 H 1 <0> 0.1315 13 H2 -1.1317 -0.7410 2.6431 H 1 <0> 0.1333 14 H3 1.2823 2.7806 2.6157 H 1 <0> 0.1547 15 H4 1.9102 -0.0725 5.5637 H 1 <0> 0.1510 16 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0733 17 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0713 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0610 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0625 20 H9 -1.7753 1.2154 -1.2238 H 1 <0> 0.0634 21 H10 -0.7675 2.6825 -1.2255 H 1 <0> 0.0643 22 O2 -0.5219 1.4312 -3.6843 O.co2 1 <0> -0.7780 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 6 15 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 9 1 16 8 18 1 17 8 19 1 18 9 10 1 19 9 20 1 20 9 21 1 21 10 11 2 22 10 22 1 @MOLECULE ZINC00047515 19 19 0 0 0 SMALL USER_CHARGES 2-bromo-1-(4-nitrophenyl)ethanone @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0573 2 C2 -0.0166 1.3746 0.0096 C.ar 1 <0> -0.0622 3 C3 1.1703 2.0865 0.0021 C.ar 1 <0> -0.0150 4 C4 2.3842 1.4219 -0.0132 C.ar 1 <0> -0.0637 5 C5 2.4196 0.0435 -0.0209 C.ar 1 <0> -0.0749 6 C6 1.2246 -0.6830 -0.0133 C.ar 1 <0> -0.1146 7 C7 1.2535 -2.1544 -0.0210 C.2 1 <0> 0.3886 8 O1 0.2156 -2.7812 -0.0141 O.2 1 <0> -0.4008 9 C8 2.5731 -2.8821 -0.0376 C.3 1 <0> -0.1327 10 Br1 2.2519 -4.8216 -0.0442 Br 1 <0> -0.1010 11 N1 1.1413 3.5662 0.0099 N.pl3 1 <0> 0.0198 12 O2 0.0747 4.1544 0.0228 O.2 1 <0> -0.1473 13 O3 2.1839 4.1959 0.0033 O.3 1 <0> -0.1470 14 H1 -0.9249 -0.5582 0.0083 H 1 <0> 0.1615 15 H2 -0.9600 1.9005 0.0169 H 1 <0> 0.1641 16 H3 3.3062 1.9844 -0.0190 H 1 <0> 0.1640 17 H4 3.3677 -0.4737 -0.0324 H 1 <0> 0.1576 18 H5 3.0846 -2.6261 -0.8579 H 1 <0> 0.1219 19 H6 3.1481 -2.6120 0.8482 H 1 <0> 0.1387 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 18 1 17 9 19 1 18 11 12 2 19 11 13 1 @MOLECULE ZINC03830507 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2588 -3.8701 0.3359 C.3 1 <0> -0.1444 2 C2 1.1923 -2.8153 0.1914 C.2 1 <0> 0.4521 3 O1 1.5025 -1.6513 0.0980 O.2 1 <0> -0.5047 4 O2 -0.1024 -3.1690 0.1664 O.3 1 <0> -0.3742 5 C3 -1.0596 -2.1172 0.0270 C.3 1 <0> 0.1400 6 C4 -2.4401 -2.7080 -0.1005 C.2 1 <0> -0.1844 7 C5 -3.4337 -1.8398 -0.2207 C.2 1 <0> 0.0974 8 N1 -4.7565 -2.2823 -0.3937 N.am 1 <0> -0.5504 9 C6 -5.2852 -3.6463 -0.1320 C.3 1 <0> 0.1193 10 H1 -5.5721 -3.8513 0.8994 H 1 <0> 0.1397 11 C7 -6.4248 -3.2747 -1.0564 C.3 1 <0> 0.1273 12 H2 -7.4144 -3.4552 -0.6366 H 1 <0> 0.1485 13 C8 -5.9242 -1.8692 -0.8641 C.2 1 <0> 0.5268 14 O3 -6.4062 -0.7742 -1.0638 O.2 1 <0> -0.4386 15 N2 -6.2762 -3.7838 -2.4220 N.am 1 <0> -0.6962 16 C9 -7.3661 -3.9820 -3.1896 C.2 1 <0> 0.5203 17 O4 -8.4699 -3.7390 -2.7498 O.2 1 <0> -0.5180 18 C10 -7.2133 -4.5057 -4.5944 C.3 1 <0> -0.0554 19 C11 -8.5723 -4.6365 -5.2323 C.2 1 <0> -0.1227 20 C12 -9.2658 -3.7257 -5.9582 C.2 1 <0> -0.1467 21 C13 -10.5104 -4.0692 -6.4518 C.2 1 <0> -0.1524 22 C14 -11.0007 -5.3066 -6.1954 C.2 1 <0> -0.1786 23 S1 -9.6833 -6.0340 -5.2349 S.3 1 <0> 0.0436 24 S2 -4.0531 -4.8087 -0.8124 S.3 1 <0> -0.2374 25 C15 -2.5172 -4.2005 -0.0813 C.3 1 <0> -0.0175 26 C16 -3.1492 -0.3964 -0.1722 C.2 1 <0> 0.5146 27 O5 -1.9919 -0.0022 -0.1252 O.co2 1 <0> -0.6578 28 O6 -4.0701 0.4091 -0.1788 O.co2 1 <0> -0.6480 29 H3 3.2406 -3.3965 0.3359 H 1 <0> 0.0960 30 H4 2.1144 -4.4069 1.2735 H 1 <0> 0.0949 31 H5 2.1930 -4.5699 -0.4973 H 1 <0> 0.0948 32 H6 -1.0203 -1.4716 0.9044 H 1 <0> 0.0948 33 H7 -0.8306 -1.5332 -0.8644 H 1 <0> 0.0967 34 H8 -5.3934 -3.9781 -2.7738 H 1 <0> 0.4153 35 H9 -6.6041 -3.8137 -5.1758 H 1 <0> 0.1209 36 H10 -6.7290 -5.4818 -4.5676 H 1 <0> 0.1144 37 H11 -8.8523 -2.7462 -6.1477 H 1 <0> 0.1327 38 H12 -11.0839 -3.3620 -7.0327 H 1 <0> 0.1324 39 H13 -11.9422 -5.7412 -6.4973 H 1 <0> 0.1838 40 H14 -1.6703 -4.6071 -0.6340 H 1 <0> 0.1266 41 H15 -2.4646 -4.5457 0.9512 H 1 <0> 0.0943 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 32 1 10 5 33 1 11 6 25 1 12 6 7 2 13 7 8 1 14 7 26 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 24 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 34 1 26 16 17 2 27 16 18 1 28 18 19 1 29 18 35 1 30 18 36 1 31 19 23 1 32 19 20 2 33 20 21 1 34 20 37 1 35 21 22 2 36 21 38 1 37 22 23 1 38 22 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC04245632 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0946 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6986 3 C2 0.6007 -0.6822 -1.0453 C.ar 1 <0> 0.5042 4 C3 0.6240 -2.0872 -1.0724 C.ar 1 <0> -0.1080 5 C4 1.2463 -2.7194 -2.1619 C.ar 1 <0> 0.3132 6 N2 1.7859 -1.9726 -3.1200 N.ar 1 <0> -0.5503 7 C5 1.7399 -0.6589 -3.0527 C.ar 1 <0> 0.3648 8 N3 1.1621 -0.0202 -2.0515 N.ar 1 <0> -0.5876 9 N4 1.1262 -4.0673 -1.9362 N.pl3 1 <0> -0.4716 10 C6 0.4585 -4.2265 -0.7585 C.2 1 <0> 0.2623 11 N5 0.1647 -3.0636 -0.2533 N.2 1 <0> -0.4608 12 C7 1.6238 -5.1390 -2.8022 C.3 1 <0> 0.3139 13 H1 1.5308 -4.8531 -3.8500 H 1 <0> 0.1231 14 C8 3.0950 -5.4655 -2.4625 C.3 1 <0> 0.0796 15 H2 3.3232 -5.1769 -1.4365 H 1 <0> 0.0852 16 C9 3.1867 -6.9992 -2.6265 C.3 1 <0> 0.0473 17 H3 3.4601 -7.4687 -1.6816 H 1 <0> 0.0871 18 C10 1.7600 -7.4177 -3.0460 C.3 1 <0> 0.0504 19 H4 1.6876 -7.4833 -4.1316 H 1 <0> 0.1002 20 O1 0.9034 -6.3649 -2.5497 O.3 1 <0> -0.3469 21 C11 1.3882 -8.7570 -2.4065 C.3 1 <0> 0.0821 22 O2 0.1154 -9.1823 -2.8975 O.3 1 <0> -0.5635 23 O3 4.1306 -7.3383 -3.6444 O.3 1 <0> -0.5387 24 O4 3.9773 -4.8081 -3.3743 O.3 1 <0> -0.5253 25 H5 1.0048 1.8381 0.0023 H 1 <0> 0.0632 26 H6 -0.5450 1.8219 -0.8730 H 1 <0> 0.0632 27 H7 -0.5280 1.8123 0.9069 H 1 <0> 0.0760 28 H8 -0.4044 -0.4986 0.7308 H 1 <0> 0.4193 29 H9 2.1883 -0.0817 -3.8478 H 1 <0> 0.2055 30 H10 0.2099 -5.1773 -0.3107 H 1 <0> 0.2230 31 H11 2.1426 -9.5022 -2.6593 H 1 <0> 0.0671 32 H12 1.3399 -8.6417 -1.3237 H 1 <0> 0.0610 33 H13 -0.1845 -10.0266 -2.5338 H 1 <0> 0.3868 34 H14 4.2280 -8.2894 -3.7893 H 1 <0> 0.3873 35 H15 4.9143 -4.9786 -3.2069 H 1 <0> 0.3906 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 3 8 ar 8 3 4 ar 9 4 11 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 7 8 ar 15 7 29 1 16 9 10 1 17 9 12 1 18 10 11 2 19 10 30 1 20 12 13 1 21 12 20 1 22 12 14 1 23 14 15 1 24 14 16 1 25 14 24 1 26 16 17 1 27 16 18 1 28 16 23 1 29 18 19 1 30 18 20 1 31 18 21 1 32 21 22 1 33 21 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC01529414 33 36 0 0 0 SMALL USER_CHARGES [8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-6-yl]methanol @ATOM 1 C1 0.6855 -2.6001 -0.0185 C.ar 1 <0> 0.3355 2 N1 -0.5949 -2.2766 -0.0049 N.ar 1 <0> -0.5778 3 C2 -0.9836 -1.0059 0.0056 C.ar 1 <0> 0.4417 4 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0570 5 C4 1.3500 -0.3998 -0.0130 C.ar 1 <0> 0.2969 6 N2 1.6425 -1.6964 -0.0227 N.ar 1 <0> -0.5345 7 N3 2.0845 0.7590 -0.0138 N.pl3 1 <0> -0.4489 8 C5 1.2049 1.8003 0.0002 C.2 1 <0> 0.3076 9 N4 -0.0163 1.3505 0.0095 N.2 1 <0> -0.4662 10 C6 3.5460 0.8589 -0.0272 C.3 1 <0> 0.3042 11 H1 3.9773 0.0430 -0.6071 H 1 <0> 0.1247 12 C7 4.1012 0.8522 1.4159 C.3 1 <0> 0.0025 13 H2 4.4128 -0.1483 1.7161 H 1 <0> 0.1273 14 C8 5.3037 1.8208 1.3555 C.3 1 <0> 0.0157 15 H3 6.2322 1.3174 1.6247 H 1 <0> 0.1271 16 C9 5.3264 2.2933 -0.1166 C.3 1 <0> 0.0854 17 H4 5.9959 1.6677 -0.7070 H 1 <0> 0.1004 18 O1 3.9603 2.1360 -0.5658 O.3 1 <0> -0.3514 19 C10 5.7512 3.7607 -0.2006 C.3 1 <0> 0.0926 20 O2 5.7971 4.1657 -1.5702 O.3 1 <0> -0.5734 21 O3 5.0492 2.9569 2.2015 O.3 1 <0> -0.6475 22 P1 3.9443 2.3947 3.2624 P.3 1 <0> 2.0799 23 O4 3.0891 3.4883 3.7752 O.2 1 <0> -1.0241 24 O5 3.0981 1.3852 2.2995 O.3 1 <0> -0.6425 25 N5 -2.3277 -0.6768 0.0207 N.pl3 1 <0> -0.7454 26 H5 0.9576 -3.6452 -0.0267 H 1 <0> 0.2033 27 H6 1.4807 2.8444 0.0029 H 1 <0> 0.2218 28 H7 5.0319 4.3785 0.3370 H 1 <0> 0.0733 29 H8 6.7381 3.8795 0.2467 H 1 <0> 0.0716 30 H9 6.0599 5.0874 -1.6992 H 1 <0> 0.3817 31 H10 -2.5313 -0.1446 0.8425 H 1 <0> 0.3691 32 H11 -2.9986 -1.3774 0.0230 H 1 <0> 0.3691 33 O6 4.6481 1.5951 4.4696 O.3 1 <0> -1.0628 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 33 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC45800802 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3525 0.0095 C.2 1 <0> 0.0080 2 C2 1.2653 1.8256 -0.0002 C.2 1 <0> -0.1225 3 C3 2.1392 0.6402 -0.0149 C.2 1 <0> -0.2698 4 C4 1.2885 -0.4695 -0.0128 C.2 1 <0> 0.2955 5 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5422 6 H1 -0.7881 -0.5666 0.0068 H 1 <0> 0.4099 7 N2 1.8218 -1.6997 -0.0249 N.2 1 <0> -0.5893 8 C5 3.1235 -1.8775 -0.0386 C.2 1 <0> 0.6347 9 N3 3.9971 -0.8315 -0.0414 N.am 1 <0> -0.6673 10 C6 3.5337 0.4390 -0.0293 C.2 1 <0> 0.5648 11 O1 4.3025 1.3854 -0.0320 O.2 1 <0> -0.4752 12 N4 3.6190 -3.1567 -0.0501 N.pl3 1 <0> -0.8335 13 C7 1.6858 3.2297 0.0029 C.2 1 <0> 0.5335 14 O2 0.8458 4.1203 0.0157 O.co2 1 <0> -0.7054 15 O3 2.8771 3.5120 -0.0074 O.co2 1 <0> -0.6579 16 H2 -0.9065 1.9638 0.0253 H 1 <0> 0.1806 17 H3 3.0108 -3.9124 -0.0481 H 1 <0> 0.4210 18 H4 4.5774 -3.3055 -0.0604 H 1 <0> 0.4101 19 H5 4.9526 -0.9985 -0.0513 H 1 <0> 0.4051 @BOND 1 1 5 1 2 1 2 2 3 1 16 1 4 2 3 1 5 2 13 1 6 3 10 1 7 3 4 2 8 4 5 1 9 4 7 1 10 5 6 1 11 7 8 2 12 8 9 1 13 8 12 1 14 9 10 am 15 9 19 1 16 10 11 2 17 12 17 1 18 12 18 1 19 13 14 2 20 13 15 1 @MOLECULE ZINC17950622 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1982 -0.7400 0.0157 C.ar 1 <0> -0.1394 2 C2 -1.1797 -2.1228 0.0081 C.ar 1 <0> -0.0653 3 C3 0.0246 -2.7987 -0.0090 C.ar 1 <0> -0.1489 4 C4 1.2181 -2.0879 -0.0184 C.ar 1 <0> 0.1697 5 C5 1.1958 -0.6990 -0.0108 C.ar 1 <0> -0.1846 6 C6 -0.0119 -0.0294 0.0063 C.ar 1 <0> -0.0708 7 N1 2.4378 -2.7683 -0.0352 N.pl3 1 <0> -0.4996 8 N2 3.6405 -2.0500 -0.0448 N.pl3 1 <0> -0.3854 9 C7 4.8162 -2.7031 0.0426 C.2 1 <0> 0.4216 10 S1 4.8473 -4.4148 0.0344 S.2 1 <0> -0.3688 11 N3 5.9785 -2.0020 0.1373 N.pl3 1 <0> -0.3162 12 N4 5.9498 -0.7166 0.2415 N.2 1 <0> -0.0205 13 C8 7.1129 -0.0150 0.3363 C.ar 1 <0> -0.0276 14 C9 8.3425 -0.6844 0.3153 C.ar 1 <0> -0.0459 15 C10 9.5152 0.0334 0.4113 C.ar 1 <0> -0.1192 16 C11 9.4796 1.4125 0.5287 C.ar 1 <0> 0.0509 17 C12 8.2680 2.0823 0.5507 C.ar 1 <0> -0.1375 18 C13 7.0862 1.3803 0.4495 C.ar 1 <0> 0.0580 19 H1 -2.1414 -0.2139 0.0245 H 1 <0> 0.1341 20 H2 -2.1079 -2.6747 0.0158 H 1 <0> 0.1400 21 H3 0.0384 -3.8785 -0.0145 H 1 <0> 0.1379 22 H4 2.1219 -0.1434 -0.0177 H 1 <0> 0.1116 23 H5 -0.0300 1.0504 0.0120 H 1 <0> 0.1338 24 H6 2.4520 -3.7382 -0.0403 H 1 <0> 0.4544 25 H7 3.6271 -1.0826 -0.1143 H 1 <0> 0.4404 26 H8 8.3720 -1.7602 0.2245 H 1 <0> 0.1507 27 H9 10.4645 -0.4813 0.3952 H 1 <0> 0.1686 28 H10 10.4021 1.9690 0.6038 H 1 <0> 0.1698 29 H11 8.2491 3.1581 0.6433 H 1 <0> 0.1728 30 H12 6.1421 1.9047 0.4619 H 1 <0> 0.1722 31 H13 6.8287 -2.4688 0.1266 H 1 <0> 0.4432 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 12 2 20 11 31 1 21 12 13 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 26 1 26 15 16 ar 27 15 27 1 28 16 17 ar 29 16 28 1 30 17 18 ar 31 17 29 1 32 18 30 1 @MOLECULE ZINC00056769 40 41 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-methyl-pentanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1472 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1268 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0742 4 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0569 5 C4 -0.6410 3.1050 1.3386 C.3 1 <0> -0.1450 6 C5 -0.0638 0.9713 2.5033 C.3 1 <0> 0.1015 7 H2 -0.0472 -0.1146 2.4102 H 1 <0> 0.0830 8 C6 1.3475 1.4871 2.6194 C.2 1 <0> 0.4653 9 O1 1.6859 2.1053 3.6008 O.co2 1 <0> -0.6310 10 N1 -0.8211 1.3473 3.6997 N.am 1 <0> -0.7054 11 C7 -0.7666 0.5741 4.8023 C.2 1 <0> 0.5133 12 O2 -0.0907 -0.4329 4.8041 O.2 1 <0> -0.5360 13 C8 -1.5457 0.9608 6.0330 C.3 1 <0> -0.0654 14 C9 -1.3150 -0.0619 7.1155 C.2 1 <0> -0.1388 15 C10 -2.0947 -1.1182 7.3952 C.2 1 <0> 0.0531 16 N2 -1.5667 -1.8238 8.4420 N.pl3 1 <0> -0.5972 17 H3 -1.9519 -2.6287 8.8222 H 1 <0> 0.4125 18 C11 -0.4093 -1.2185 8.8780 C.ar 1 <0> 0.0950 19 C12 -0.2009 -0.0883 8.0663 C.ar 1 <0> -0.0888 20 C13 0.9115 0.7274 8.2803 C.ar 1 <0> -0.0583 21 C14 1.7936 0.4234 9.2788 C.ar 1 <0> -0.1508 22 C15 1.5922 -0.6900 10.0826 C.ar 1 <0> -0.1008 23 C16 0.5012 -1.5088 9.8886 C.ar 1 <0> -0.1380 24 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0505 25 H5 -0.2425 1.2411 -2.1283 H 1 <0> 0.0472 26 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0408 27 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0521 28 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1084 29 H9 -1.1511 3.4565 2.2354 H 1 <0> 0.0435 30 H10 0.4057 3.4074 1.3739 H 1 <0> 0.0659 31 H11 -1.1148 3.5381 0.4577 H 1 <0> 0.0505 32 H12 -1.3617 2.1527 3.6983 H 1 <0> 0.3895 33 H13 -1.2136 1.9391 6.3807 H 1 <0> 0.0974 34 H14 -2.6080 1.0021 5.7925 H 1 <0> 0.0931 35 H15 -3.0032 -1.3744 6.8704 H 1 <0> 0.1668 36 H16 1.0744 1.5956 7.6589 H 1 <0> 0.1231 37 H17 2.6543 1.0546 9.4437 H 1 <0> 0.1204 38 H18 2.2981 -0.9171 10.8678 H 1 <0> 0.1210 39 H19 0.3536 -2.3733 10.5189 H 1 <0> 0.1151 40 O3 2.2284 1.2598 1.6326 O.co2 1 <0> -0.7619 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 29 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 40 1 19 10 11 am 20 10 32 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 19 1 27 14 15 2 28 15 16 1 29 15 35 1 30 16 17 1 31 16 18 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 20 21 ar 36 20 36 1 37 21 22 ar 38 21 37 1 39 22 23 ar 40 22 38 1 41 23 39 1 @MOLECULE ZINC06569094 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2055 1.5020 0.1202 C.3 1 <0> -0.1551 2 C2 0.0013 -0.0097 0.0019 C.3 1 <0> -0.0845 3 H1 -1.0651 -0.2348 0.0198 H 1 <0> 0.0756 4 C3 0.6902 -0.7106 1.1745 C.3 1 <0> -0.1177 5 C4 0.0040 -0.3106 2.4822 C.3 1 <0> -0.1214 6 C5 0.6929 -1.0116 3.6548 C.3 1 <0> -0.1152 7 C6 0.0068 -0.6115 4.9625 C.3 1 <0> -0.0981 8 C7 -1.4306 -1.1358 4.9654 C.3 1 <0> -0.1493 9 C8 0.7711 -1.2122 6.1440 C.3 1 <0> -0.1491 10 C9 0.6050 -0.5044 -1.3140 C.3 1 <0> -0.0722 11 H2 1.6554 -0.2202 -1.3774 H 1 <0> 0.0692 12 C10 0.4574 -2.0422 -1.4275 C.3 1 <0> -0.1208 13 C11 -0.3332 -2.3109 -2.7371 C.3 1 <0> -0.1164 14 C12 -0.0562 -1.0537 -3.5693 C.3 1 <0> -0.0829 15 H3 0.9528 -1.0855 -3.9805 H 1 <0> 0.0720 16 C13 -0.1691 0.0658 -2.4980 C.3 1 <0> -0.0552 17 C14 0.3808 1.3365 -3.1171 C.3 1 <0> -0.1063 18 C15 -0.5515 1.7149 -4.2788 C.3 1 <0> -0.1215 19 C16 -0.6612 0.5906 -5.3047 C.3 1 <0> -0.0666 20 H4 0.3066 0.4549 -5.7873 H 1 <0> 0.0677 21 C17 -1.0631 -0.7530 -4.6644 C.3 1 <0> -0.0761 22 H5 -2.0629 -0.6695 -4.2384 H 1 <0> 0.0854 23 C18 -1.0222 -1.8592 -5.7229 C.3 1 <0> -0.1122 24 C19 -2.0917 -1.5803 -6.7810 C.3 1 <0> -0.0975 25 C20 -1.8726 -0.1876 -7.3430 C.2 1 <0> -0.0196 26 C21 -1.8696 -0.0482 -8.6686 C.2 1 <0> -0.2448 27 C22 -1.6777 1.2772 -9.2670 C.2 1 <0> 0.3884 28 O1 -1.2942 1.4122 -10.4101 O.2 1 <0> -0.4586 29 C23 -1.9843 2.4696 -8.3821 C.3 1 <0> -0.1667 30 C24 -1.2613 2.2507 -7.0538 C.3 1 <0> -0.1070 31 C25 -1.6980 0.9791 -6.3661 C.3 1 <0> -0.0243 32 C26 -3.0248 1.2473 -5.6530 C.3 1 <0> -0.1480 33 C27 -1.6357 0.2661 -2.1106 C.3 1 <0> -0.1521 34 H6 1.2720 1.7220 0.1675 H 1 <0> 0.0514 35 H7 -0.2293 1.9965 -0.7485 H 1 <0> 0.0626 36 H8 -0.2808 1.8646 1.0258 H 1 <0> 0.0529 37 H9 0.6212 -1.7905 1.0435 H 1 <0> 0.0631 38 H10 1.7388 -0.4151 1.2092 H 1 <0> 0.0582 39 H11 0.0730 0.7693 2.6131 H 1 <0> 0.0617 40 H12 -1.0446 -0.6061 2.4475 H 1 <0> 0.0619 41 H13 0.6239 -2.0915 3.5238 H 1 <0> 0.0599 42 H14 1.7415 -0.7160 3.6895 H 1 <0> 0.0595 43 H15 -0.0025 0.4749 5.0503 H 1 <0> 0.0675 44 H16 -1.9194 -0.8508 5.8970 H 1 <0> 0.0520 45 H17 -1.9751 -0.7079 4.1237 H 1 <0> 0.0562 46 H18 -1.4212 -2.2222 4.8775 H 1 <0> 0.0531 47 H19 1.7951 -0.8387 6.1419 H 1 <0> 0.0532 48 H20 0.2823 -0.9272 7.0756 H 1 <0> 0.0534 49 H21 0.7805 -2.2986 6.0561 H 1 <0> 0.0535 50 H22 1.4407 -2.5095 -1.4816 H 1 <0> 0.0602 51 H23 -0.0948 -2.4293 -0.5711 H 1 <0> 0.0664 52 H24 0.0471 -3.1990 -3.2418 H 1 <0> 0.0617 53 H25 -1.3989 -2.4098 -2.5308 H 1 <0> 0.0664 54 H26 0.3934 2.1355 -2.3758 H 1 <0> 0.0688 55 H27 1.3890 1.1606 -3.4922 H 1 <0> 0.0613 56 H28 -1.5432 1.9321 -3.8822 H 1 <0> 0.0739 57 H29 -0.1633 2.6072 -4.7698 H 1 <0> 0.0624 58 H30 -0.0394 -1.8765 -6.1940 H 1 <0> 0.0644 59 H31 -1.2184 -2.8221 -5.2514 H 1 <0> 0.0713 60 H32 -2.0125 -2.3144 -7.5829 H 1 <0> 0.0762 61 H33 -3.0803 -1.6391 -6.3256 H 1 <0> 0.0836 62 H34 -2.0081 -0.9117 -9.3024 H 1 <0> 0.1333 63 H35 -1.6238 3.3836 -8.8540 H 1 <0> 0.0922 64 H36 -3.0588 2.5383 -8.2121 H 1 <0> 0.0995 65 H37 -0.1868 2.2227 -7.2345 H 1 <0> 0.0695 66 H38 -1.4865 3.0817 -6.3854 H 1 <0> 0.0810 67 H39 -2.8951 2.0595 -4.9378 H 1 <0> 0.0703 68 H40 -3.7815 1.5263 -6.3863 H 1 <0> 0.0576 69 H41 -3.3430 0.3472 -5.1270 H 1 <0> 0.0636 70 H42 -1.7079 1.0453 -1.3518 H 1 <0> 0.0603 71 H43 -2.2068 0.5619 -2.9907 H 1 <0> 0.0618 72 H44 -2.0372 -0.6662 -1.7134 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 31 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 58 1 53 23 59 1 54 24 25 1 55 24 60 1 56 24 61 1 57 25 31 1 58 25 26 2 59 26 27 1 60 26 62 1 61 27 28 2 62 27 29 1 63 29 30 1 64 29 63 1 65 29 64 1 66 30 31 1 67 30 65 1 68 30 66 1 69 31 32 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC01532681 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2021 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2932 3 O1 0.0203 -0.6136 1.0447 O.2 1 <0> -0.4072 4 C3 -0.0001 -0.7403 -1.2893 C.2 1 <0> 0.3032 5 O2 0.0162 -1.9480 -1.2959 O.2 1 <0> -0.4024 6 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1043 7 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0937 8 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0916 9 H4 -0.0164 -0.1953 -2.2216 H 1 <0> 0.1257 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 9 1 @MOLECULE ZINC03869309 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-methyl-tetrahydrofuran-3,4-diol @ATOM 1 C1 1.1284 8.0484 -0.0023 C.3 1 <0> -0.1558 2 C2 0.3237 6.7473 0.0183 C.3 1 <0> 0.0464 3 H1 -0.5871 6.8559 -0.5706 H 1 <0> 0.0885 4 C3 -0.0192 6.3472 1.4704 C.3 1 <0> 0.0419 5 H2 -1.0331 6.6577 1.7228 H 1 <0> 0.0856 6 C4 0.0922 4.8044 1.4720 C.3 1 <0> 0.0750 7 H3 -0.8667 4.3506 1.7223 H 1 <0> 0.0934 8 C5 0.4927 4.4577 0.0209 C.3 1 <0> 0.3138 9 H4 -0.3911 4.2141 -0.5688 H 1 <0> 0.1218 10 O1 1.1216 5.6546 -0.4869 O.3 1 <0> -0.3582 11 N1 1.4386 3.3391 0.0063 N.pl3 1 <0> -0.4567 12 C6 2.7985 3.4328 -0.0062 C.2 1 <0> 0.3031 13 N2 3.3261 2.2432 -0.0177 N.2 1 <0> -0.4749 14 C7 2.3412 1.3131 -0.0132 C.ar 1 <0> -0.0946 15 C8 1.1182 2.0050 0.0021 C.ar 1 <0> 0.2998 16 N3 -0.0158 1.3122 0.0093 N.ar 1 <0> -0.5432 17 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3461 18 N4 1.1256 -0.6976 -0.0124 N.ar 1 <0> -0.5491 19 C10 2.3085 -0.0916 -0.0205 C.ar 1 <0> 0.4541 20 N5 3.4807 -0.8271 -0.0361 N.pl3 1 <0> -0.7510 21 O2 1.1038 4.3769 2.3863 O.3 1 <0> -0.5312 22 O3 0.9200 6.9197 2.3826 O.3 1 <0> -0.5410 23 H5 1.4085 8.2861 -1.0286 H 1 <0> 0.0747 24 H6 0.5219 8.8572 0.4053 H 1 <0> 0.0778 25 H7 2.0279 7.9289 0.6015 H 1 <0> 0.0786 26 H8 3.3559 4.3579 -0.0059 H 1 <0> 0.2221 27 H9 -0.9374 -0.5367 0.0085 H 1 <0> 0.2088 28 H10 3.5204 -1.4083 0.7767 H 1 <0> 0.3668 29 H11 4.3380 -0.3732 -0.0418 H 1 <0> 0.3831 30 H12 0.9038 4.5698 3.3125 H 1 <0> 0.3895 31 H13 0.9335 7.8866 2.3781 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 15 1 18 11 12 1 19 12 13 2 20 12 26 1 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 17 27 1 28 18 19 ar 29 19 20 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC03869310 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-methyl-tetrahydrofuran-3,4-diol @ATOM 1 C1 -2.3176 3.3847 -1.6345 C.3 1 <0> -0.1498 2 C2 -1.1317 2.9281 -0.7823 C.3 1 <0> 0.0203 3 H1 -0.2872 3.6048 -0.9122 H 1 <0> 0.0903 4 C3 -1.5367 2.8530 0.7066 C.3 1 <0> 0.0423 5 H2 -2.6138 2.7161 0.8030 H 1 <0> 0.0860 6 C4 -0.7836 1.6132 1.2385 C.3 1 <0> 0.0778 7 H3 -1.4866 0.8624 1.5993 H 1 <0> 0.0987 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3061 9 H4 0.0021 -0.0041 0.0080 H 1 <0> 0.1475 10 O1 -0.7504 1.5786 -1.1316 O.3 1 <0> -0.3374 11 N1 1.3539 1.6135 -0.0022 N.pl3 1 <0> -0.4705 12 C6 1.8064 2.6668 -0.7398 C.2 1 <0> 0.2600 13 N2 3.0712 2.8635 -0.5049 N.2 1 <0> -0.4536 14 C7 3.5097 1.9515 0.3958 C.ar 1 <0> -0.0712 15 C8 2.4117 1.1419 0.7333 C.ar 1 <0> 0.3217 16 N3 2.5818 0.1540 1.6058 N.ar 1 <0> -0.5291 17 C9 3.7583 -0.0597 2.1564 C.ar 1 <0> 0.3437 18 N4 4.8171 0.6772 1.8747 N.ar 1 <0> -0.5772 19 C10 4.7448 1.6839 1.0099 C.ar 1 <0> 0.4459 20 N5 5.8601 2.4505 0.7208 N.pl3 1 <0> -0.7445 21 O2 0.1250 1.9863 2.2764 O.3 1 <0> -0.5259 22 O3 -1.1163 4.0298 1.3998 O.3 1 <0> -0.5410 23 H5 -2.6433 4.3713 -1.3048 H 1 <0> 0.0776 24 H6 -2.0160 3.4325 -2.6808 H 1 <0> 0.0741 25 H7 -3.1382 2.6757 -1.5249 H 1 <0> 0.0714 26 H8 1.2040 3.2519 -1.4190 H 1 <0> 0.2174 27 H9 3.8613 -0.8679 2.8654 H 1 <0> 0.2041 28 H10 6.0649 2.3859 -0.2559 H 1 <0> 0.3684 29 H11 6.7073 2.2558 1.1513 H 1 <0> 0.3725 30 H12 -0.3058 2.3247 3.0733 H 1 <0> 0.3889 31 H13 -1.5575 4.8384 1.1056 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 15 1 18 11 12 1 19 12 13 2 20 12 26 1 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 17 27 1 28 18 19 ar 29 19 20 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC03869311 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-methyl-tetrahydrofuran-3,4-diol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1501 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0470 3 H1 -0.7867 2.6677 1.2676 H 1 <0> 0.0922 4 C3 0.0020 1.0787 2.5324 C.3 1 <0> 0.0427 5 H2 0.5748 0.1780 2.3116 H 1 <0> 0.0904 6 C4 -1.1393 0.7647 3.5255 C.3 1 <0> 0.0711 7 H3 -1.0522 1.3866 4.4164 H 1 <0> 0.0983 8 C5 -2.4246 1.1127 2.7425 C.3 1 <0> 0.3204 9 H4 -2.7454 2.1288 2.9720 H 1 <0> 0.1239 10 O1 -2.0505 1.0032 1.3518 O.3 1 <0> -0.3590 11 N1 -3.4897 0.1585 3.0607 N.pl3 1 <0> -0.4588 12 C6 -3.8107 -0.9589 2.3491 C.2 1 <0> 0.2935 13 N2 -4.8045 -1.5778 2.9174 N.2 1 <0> -0.4611 14 C7 -5.1900 -0.8934 4.0212 C.ar 1 <0> -0.0617 15 C8 -4.3509 0.2289 4.1264 C.ar 1 <0> 0.2986 16 N3 -4.5249 1.0728 5.1381 N.ar 1 <0> -0.5397 17 C9 -5.4694 0.8641 6.0311 C.ar 1 <0> 0.3445 18 N4 -6.2815 -0.1755 5.9740 N.ar 1 <0> -0.5748 19 C10 -6.1831 -1.0731 4.9988 C.ar 1 <0> 0.4462 20 N5 -7.0391 -2.1593 4.9472 N.pl3 1 <0> -0.7435 21 O2 -1.1280 -0.6196 3.8797 O.3 1 <0> -0.5416 22 O3 0.8564 2.0987 3.0535 O.3 1 <0> -0.5517 23 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0711 24 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0780 25 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0742 26 H8 -3.3117 -1.2845 1.4482 H 1 <0> 0.2227 27 H9 -5.5842 1.5695 6.8408 H 1 <0> 0.2061 28 H10 -7.5546 -2.1370 4.0906 H 1 <0> 0.3695 29 H11 -7.7207 -2.2724 5.6280 H 1 <0> 0.3732 30 H12 -0.3166 -0.9062 4.3209 H 1 <0> 0.3894 31 H13 1.5552 2.3753 2.4450 H 1 <0> 0.3889 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 15 1 18 11 12 1 19 12 13 2 20 12 26 1 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 17 27 1 28 18 19 ar 29 19 20 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC13517679 16 15 0 0 0 SMALL USER_CHARGES (2S,3R)-2-hydroxy-3-methyl-butanedioic acid @ATOM 1 C1 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1246 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1459 3 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0568 4 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0889 5 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.0896 6 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.4426 7 O1 -4.5416 1.5796 -0.9162 O.co2 1 <0> -0.6492 8 O2 -2.3975 0.1157 -1.1528 O.3 1 <0> -0.5453 9 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4709 10 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6309 11 H3 -0.5978 3.5309 1.2733 H 1 <0> 0.0366 12 H4 -2.3678 3.3435 1.2807 H 1 <0> 0.0848 13 H5 -1.3461 2.1807 2.1596 H 1 <0> 0.0340 14 H6 -2.4535 0.6117 -1.9810 H 1 <0> 0.3540 15 O4 -4.1349 2.4161 1.0884 O.co2 1 <0> -0.7678 16 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7945 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 15 1 13 8 14 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC03869312 31 33 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-methyl-tetrahydrofuran-3,4-diol @ATOM 1 C1 0.2220 -2.6260 2.6232 C.3 1 <0> -0.1548 2 C2 -0.3845 -1.3738 1.9869 C.3 1 <0> 0.0232 3 H1 -0.8814 -0.7671 2.7439 H 1 <0> 0.0866 4 C3 0.7092 -0.5508 1.2708 C.3 1 <0> 0.0428 5 H2 1.0455 0.2701 1.9041 H 1 <0> 0.0863 6 C4 0.0036 -0.0068 0.0085 C.3 1 <0> 0.0799 7 H3 0.4951 -0.3746 -0.8922 H 1 <0> 0.1050 8 C5 -1.4329 -0.5655 0.1112 C.3 1 <0> 0.3101 9 H4 -1.8062 -0.8366 -0.8763 H 1 <0> 0.1496 10 O1 -1.3135 -1.7398 0.9434 O.3 1 <0> -0.3350 11 N1 -2.3186 0.4174 0.7403 N.pl3 1 <0> -0.4742 12 C6 -2.7176 0.4260 2.0437 C.2 1 <0> 0.2570 13 N2 -3.4991 1.4433 2.2628 N.2 1 <0> -0.4633 14 C7 -3.6589 2.1446 1.1149 C.ar 1 <0> -0.1063 15 C8 -2.9033 1.4948 0.1241 C.ar 1 <0> 0.3241 16 N3 -2.8923 1.9908 -1.1088 N.ar 1 <0> -0.5310 17 C9 -3.5782 3.0754 -1.4018 C.ar 1 <0> 0.3484 18 N4 -4.3022 3.7200 -0.5052 N.ar 1 <0> -0.5507 19 C10 -4.3741 3.2988 0.7533 C.ar 1 <0> 0.4553 20 N5 -5.1352 3.9814 1.6861 N.pl3 1 <0> -0.7518 21 O2 -0.0128 1.4221 0.0205 O.3 1 <0> -0.5375 22 O3 1.8090 -1.3881 0.9081 O.3 1 <0> -0.5481 23 H5 0.9796 -2.3335 3.3503 H 1 <0> 0.0772 24 H6 -0.5614 -3.1951 3.1238 H 1 <0> 0.0752 25 H7 0.6800 -3.2416 1.8490 H 1 <0> 0.0803 26 H8 -2.4259 -0.3025 2.7858 H 1 <0> 0.2197 27 H9 -3.5480 3.4520 -2.4136 H 1 <0> 0.2080 28 H10 -4.7964 4.9184 1.7714 H 1 <0> 0.3666 29 H11 -5.1796 3.6640 2.6016 H 1 <0> 0.3822 30 H12 0.8661 1.8255 0.0185 H 1 <0> 0.3889 31 H13 2.2880 -1.7570 1.6628 H 1 <0> 0.3863 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 15 1 18 11 12 1 19 12 13 2 20 12 26 1 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 17 27 1 28 18 19 ar 29 19 20 1 30 20 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC27638889 52 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z)-13-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid @ATOM 1 C1 -0.2467 5.6737 -1.1401 C.3 1 <0> -0.1481 2 C2 0.3673 5.8341 0.2520 C.3 1 <0> -0.1100 3 C3 -0.7211 5.7653 1.2921 C.2 1 <0> -0.1520 4 C4 -0.6255 4.9162 2.2850 C.2 1 <0> -0.1670 5 C5 0.6426 4.1258 2.4812 C.3 1 <0> -0.1236 6 C6 1.1312 4.2948 3.9212 C.3 1 <0> -0.0035 7 H1 0.1253 4.4936 4.3195 H 1 <0> 0.1543 8 C7 2.3466 3.4768 4.3622 C.3 1 <0> -0.0049 9 H2 2.5968 2.8302 5.2162 H 1 <0> 0.1570 10 O1 2.4173 4.8839 4.1232 O.3 1 <0> -0.3278 11 C8 2.9907 2.5456 3.3333 C.3 1 <0> -0.1201 12 C9 4.0843 1.7466 3.9940 C.2 1 <0> -0.1750 13 C10 4.0971 0.4409 3.8880 C.2 1 <0> -0.1344 14 C11 3.1186 -0.2504 2.9737 C.3 1 <0> -0.0871 15 C12 3.8674 -1.1503 2.0248 C.2 1 <0> -0.1660 16 C13 3.5349 -2.4131 1.9198 C.2 1 <0> -0.1394 17 C14 2.2978 -2.9264 2.6104 C.3 1 <0> -0.0852 18 C15 1.4229 -3.6379 1.6107 C.2 1 <0> -0.1738 19 C16 1.0234 -4.8632 1.8450 C.2 1 <0> -0.1389 20 C17 1.2986 -5.5030 3.1814 C.3 1 <0> -0.1054 21 C18 -0.0055 -6.0550 3.7608 C.3 1 <0> -0.0925 22 C19 0.2739 -6.7045 5.1176 C.3 1 <0> -0.1585 23 C20 -1.0105 -7.2482 5.6882 C.2 1 <0> 0.4572 24 O2 -2.0434 -7.1286 5.0728 O.co2 1 <0> -0.6421 25 O3 -1.0071 -7.8655 6.8802 O.co2 1 <0> -0.7793 26 H3 0.5478 5.7239 -1.8992 H 1 <0> 0.0560 27 H4 -0.9732 6.4808 -1.3156 H 1 <0> 0.0544 28 H5 -0.7561 4.7010 -1.2063 H 1 <0> 0.0559 29 H6 1.0938 5.0270 0.4275 H 1 <0> 0.0766 30 H7 0.8768 6.8067 0.3182 H 1 <0> 0.0689 31 H8 -1.5958 6.4281 1.2175 H 1 <0> 0.1123 32 H9 -1.4708 4.7801 2.9756 H 1 <0> 0.1165 33 H10 0.4458 3.0618 2.2832 H 1 <0> 0.0880 34 H11 1.4137 4.4914 1.7871 H 1 <0> 0.0831 35 H12 2.2292 1.8617 2.9304 H 1 <0> 0.0949 36 H13 3.4170 3.1432 2.5141 H 1 <0> 0.0723 37 H14 4.8719 2.2598 4.5653 H 1 <0> 0.1137 38 H15 4.8220 -0.1508 4.4663 H 1 <0> 0.1147 39 H16 2.4183 -0.8509 3.5729 H 1 <0> 0.0902 40 H17 2.5582 0.5024 2.3999 H 1 <0> 0.0815 41 H18 4.6932 -0.7469 1.4203 H 1 <0> 0.1083 42 H19 4.1587 -3.0987 1.3275 H 1 <0> 0.1106 43 H20 2.5870 -3.6263 3.4082 H 1 <0> 0.0888 44 H21 1.7442 -2.0818 3.0465 H 1 <0> 0.0812 45 H22 1.1198 -3.1283 0.6842 H 1 <0> 0.1059 46 H23 0.4870 -5.4252 1.0663 H 1 <0> 0.1095 47 H24 2.0194 -6.3240 3.0534 H 1 <0> 0.0661 48 H25 1.7162 -4.7522 3.8683 H 1 <0> 0.0720 49 H26 -0.7263 -5.2340 3.8888 H 1 <0> 0.0605 50 H27 -0.4231 -6.8058 3.0739 H 1 <0> 0.0602 51 H28 0.9948 -7.5254 4.9896 H 1 <0> 0.0622 52 H29 0.6915 -5.9537 5.8045 H 1 <0> 0.0619 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 2 9 3 31 1 10 4 5 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 2 25 12 37 1 26 13 14 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 2 32 15 41 1 33 16 17 1 34 16 42 1 35 17 18 1 36 17 43 1 37 17 44 1 38 18 19 2 39 18 45 1 40 19 20 1 41 19 46 1 42 20 21 1 43 20 47 1 44 20 48 1 45 21 22 1 46 21 49 1 47 21 50 1 48 22 23 1 49 22 51 1 50 22 52 1 51 23 24 2 52 23 25 1 @MOLECULE ZINC18456289 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0178 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2027 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2234 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2019 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0368 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1618 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5562 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5618 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6794 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0734 11 H1 -3.2516 -2.3197 -0.5676 H 1 <0> 0.0769 12 C9 -2.2758 -4.2399 -0.6078 C.3 1 <0> -0.0800 13 C10 -1.9084 -4.0824 -2.0846 C.3 1 <0> -0.1777 14 C11 -1.6854 -5.4422 -2.6946 C.2 1 <0> 0.4909 15 O2 -1.8089 -6.4445 -2.0115 O.co2 1 <0> -0.6977 16 O3 -1.3815 -5.5401 -3.8713 O.co2 1 <0> -0.7207 17 C12 -2.9829 -3.0182 1.4310 C.2 1 <0> 0.4956 18 O4 -2.3350 -2.5475 2.3503 O.co2 1 <0> -0.6969 19 O5 -4.0198 -3.6173 1.6600 O.co2 1 <0> -0.7019 20 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.7420 21 C13 4.8542 1.4162 -0.0371 C.3 1 <0> 0.1849 22 C14 5.9850 2.4124 -0.0431 C.ar 1 <0> 0.0297 23 C15 6.5880 2.7792 1.1560 C.ar 1 <0> 0.1500 24 N3 7.5783 3.6491 1.1730 N.ar 1 <0> -0.4418 25 C16 8.0071 4.1829 0.0286 C.ar 1 <0> 0.3627 26 C17 7.3904 3.8055 -1.1863 C.ar 1 <0> -0.0653 27 N4 6.3986 2.9251 -1.1847 N.ar 1 <0> -0.3389 28 C18 7.8862 4.4130 -2.4332 C.2 1 <0> 0.5818 29 O6 7.3975 4.1302 -3.5112 O.2 1 <0> -0.4658 30 N5 8.9054 5.2978 -2.3348 N.am 1 <0> -0.6647 31 C19 9.4401 5.6027 -1.1180 C.2 1 <0> 0.6656 32 N6 9.0149 5.0747 0.0031 N.2 1 <0> -0.5748 33 H2 10.8043 6.9084 -1.8819 H 1 <0> 0.4169 34 N7 10.4715 6.5039 -1.0654 N.pl3 1 <0> -0.8137 35 H3 -0.9590 1.9215 0.0260 H 1 <0> 0.1328 36 H4 1.1522 3.1764 0.0078 H 1 <0> 0.1189 37 H5 3.3474 -0.4995 -0.0326 H 1 <0> 0.1233 38 H6 1.2416 -1.7634 -0.0204 H 1 <0> 0.1283 39 H7 -0.3974 -2.5806 -0.0078 H 1 <0> 0.3881 40 H8 -1.4645 -4.7448 -0.0833 H 1 <0> 0.0545 41 H9 -3.1876 -4.8309 -0.5212 H 1 <0> 0.0780 42 H10 -2.7197 -3.5775 -2.6090 H 1 <0> 0.0519 43 H11 -0.9966 -3.4914 -2.1711 H 1 <0> 0.0508 44 H12 3.5606 3.0997 -0.0161 H 1 <0> 0.3972 45 H13 4.9299 0.7860 0.8490 H 1 <0> 0.0872 46 H14 4.9126 0.7950 -0.9309 H 1 <0> 0.0851 47 H15 6.2408 2.3469 2.0828 H 1 <0> 0.1877 48 H16 10.8687 6.7372 -0.2118 H 1 <0> 0.4323 49 H17 9.2581 5.7176 -3.1350 H 1 <0> 0.4203 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 39 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 40 1 22 12 41 1 23 13 14 1 24 13 42 1 25 13 43 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 44 1 32 21 45 1 33 21 46 1 34 21 22 1 35 22 27 ar 36 22 23 ar 37 23 47 1 38 23 24 ar 39 24 25 ar 40 25 26 ar 41 25 32 1 42 26 28 1 43 26 27 ar 44 28 29 2 45 28 30 am 46 30 31 1 47 30 49 1 48 31 32 2 49 31 34 1 50 33 34 1 51 34 48 1 @MOLECULE ZINC24954499 42 43 0 0 0 SMALL USER_CHARGES (1R)-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic acid @ATOM 1 C1 1.6500 1.2129 3.5828 C.ar 1 <0> -0.1620 2 C2 2.2525 1.5675 2.3899 C.ar 1 <0> -0.0852 3 C3 1.7028 1.1614 1.1895 C.ar 1 <0> -0.1505 4 C4 0.5449 0.3968 1.1815 C.ar 1 <0> 0.1310 5 C5 -0.0610 0.0471 2.3798 C.ar 1 <0> -0.1937 6 C6 0.4958 0.4515 3.5776 C.ar 1 <0> -0.0827 7 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2559 8 C7 -1.1374 -0.7433 0.0427 C.ar 1 <0> 0.0779 9 C8 -2.3747 -0.1151 0.0207 C.ar 1 <0> -0.1396 10 C9 -3.5313 -0.8688 0.0616 C.ar 1 <0> -0.1087 11 C10 -3.4573 -2.2483 0.1240 C.ar 1 <0> -0.1153 12 C11 -2.2260 -2.8766 0.1456 C.ar 1 <0> -0.0453 13 C12 -1.0660 -2.1276 0.1005 C.ar 1 <0> -0.1147 14 C13 -2.1491 -4.3802 0.2127 C.3 1 <0> -0.0842 15 C14 -2.1309 -4.9537 -1.2056 C.3 1 <0> -0.1535 16 C15 -2.0528 -6.4802 -1.1376 C.3 1 <0> -0.0659 17 C16 -2.0346 -7.0537 -2.5559 C.3 1 <0> -1.2350 18 H1 -2.9456 -6.5959 -2.9689 H 1 <0> 0.1254 19 P1 -2.0915 -8.8740 -2.4761 P.3 1 <0> 2.3158 20 O2 -3.3310 -9.2991 -1.7880 O.2 1 <0> -1.1075 21 O3 -2.0723 -9.4775 -3.9686 O.3 1 <0> -1.1137 22 O4 -0.8128 -9.4158 -1.6616 O.3 1 <0> -0.9163 23 S1 -0.5154 -6.5326 -3.3993 S.o2 1 <0> 2.6395 24 O5 -0.3962 -7.1988 -4.6488 O.2 1 <0> -1.0318 25 O6 -0.3670 -5.1220 -3.3132 O.2 1 <0> -1.0701 26 O7 0.6158 -7.0946 -2.5501 O.3 1 <0> -1.0745 27 H2 2.0814 1.5315 4.5202 H 1 <0> 0.1208 28 H3 3.1536 2.1629 2.3966 H 1 <0> 0.1273 29 H4 2.1736 1.4389 0.2580 H 1 <0> 0.1315 30 H5 -0.9650 -0.5438 2.3762 H 1 <0> 0.1300 31 H6 0.0268 0.1764 4.5108 H 1 <0> 0.1231 32 H7 -2.4330 0.9622 -0.0281 H 1 <0> 0.1245 33 H8 -4.4944 -0.3804 0.0445 H 1 <0> 0.1264 34 H9 -4.3629 -2.8359 0.1556 H 1 <0> 0.1276 35 H10 -0.1044 -2.6191 0.1132 H 1 <0> 0.1350 36 H11 -1.2306 -4.6772 0.7401 H 1 <0> 0.0754 37 H12 -3.0245 -4.7683 0.7540 H 1 <0> 0.0703 38 H13 -3.0494 -4.6567 -1.7330 H 1 <0> 0.0510 39 H14 -1.2555 -4.5655 -1.7469 H 1 <0> 0.1206 40 H15 -1.1343 -6.7772 -0.6102 H 1 <0> 0.0670 41 H16 -2.9282 -6.8684 -0.5963 H 1 <0> 0.0594 42 H17 -0.6751 -10.4965 -1.5095 H 1 <0> 0.4266 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 30 1 12 6 31 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 32 1 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 13 ar 23 12 14 1 24 13 35 1 25 14 15 1 26 14 36 1 27 14 37 1 28 15 16 1 29 15 38 1 30 15 39 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 19 1 36 17 23 1 37 19 20 2 38 19 21 1 39 19 22 1 40 22 42 1 41 23 24 2 42 23 25 2 43 23 26 1 @MOLECULE ZINC29551579 74 77 0 0 0 SMALL USER_CHARGES 2-[[(4R)-4-[(3R,5R,7R,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid @ATOM 1 C1 3.9797 1.5635 1.2900 C.3 1 <0> -0.1597 2 C2 2.7352 1.8067 2.1461 C.3 1 <0> -0.0948 3 H1 2.5072 2.8826 2.1663 H 1 <0> 0.0769 4 C3 2.9914 1.3114 3.5708 C.3 1 <0> -0.0981 5 C4 4.0953 2.1540 4.2129 C.3 1 <0> -0.1400 6 C5 4.3477 1.6661 5.6162 C.2 1 <0> 0.5013 7 O1 3.7076 0.7360 6.0592 O.2 1 <0> -0.5654 8 N1 5.2847 2.2633 6.3790 N.am 1 <0> -0.7186 9 C6 5.5301 1.7890 7.7432 C.3 1 <0> 0.0784 10 C7 6.6174 2.6189 8.3756 C.2 1 <0> 0.4603 11 O2 7.1344 3.5146 7.7509 O.co2 1 <0> -0.6364 12 O3 7.0116 2.3630 9.6330 O.co2 1 <0> -0.7591 13 C8 1.5513 1.0499 1.5494 C.3 1 <0> -0.0784 14 H2 1.8570 -0.0055 1.4979 H 1 <0> 0.0721 15 C9 0.2782 1.2683 2.4037 C.3 1 <0> -0.1251 16 C10 -0.8659 1.6102 1.4101 C.3 1 <0> -0.0985 17 C11 -0.2839 1.1960 0.0514 C.3 1 <0> -0.0693 18 H3 -0.4429 0.1252 -0.1439 H 1 <0> 0.0659 19 C12 1.1831 1.6536 0.1755 C.3 1 <0> -0.0392 20 C13 2.0142 1.1320 -0.9703 C.3 1 <0> -0.1058 21 C14 1.1951 1.0835 -2.2677 C.3 1 <0> -0.1111 22 C15 0.0657 2.1050 -2.2424 C.3 1 <0> -0.0664 23 H4 0.5152 3.0806 -2.0053 H 1 <0> 0.0798 24 C16 -0.9616 1.7203 -1.1768 C.3 1 <0> -0.0669 25 H5 -1.5748 0.8762 -1.5253 H 1 <0> 0.0667 26 C17 -1.9416 2.8579 -0.9274 C.3 1 <0> 0.1241 27 H6 -1.5008 3.6119 -0.2587 H 1 <0> 0.0508 28 C18 -2.3767 3.4504 -2.2803 C.3 1 <0> -0.1435 29 C19 -2.1306 2.4021 -3.3544 C.3 1 <0> -0.0728 30 H7 -2.5660 1.4695 -2.9662 H 1 <0> 0.0768 31 C20 -0.6306 2.2217 -3.5961 C.3 1 <0> -0.0442 32 C21 -0.4284 0.9945 -4.4762 C.3 1 <0> -0.1003 33 C22 -1.1542 1.1966 -5.8099 C.3 1 <0> -0.1127 34 C23 -2.6359 1.4932 -5.6075 C.3 1 <0> 0.1183 35 H8 -3.1084 1.6928 -6.5806 H 1 <0> 0.0413 36 C24 -2.8484 2.6824 -4.6647 C.3 1 <0> -0.1442 37 O4 -3.2842 0.3383 -5.0691 O.3 1 <0> -0.5949 38 C25 -0.0563 3.4520 -4.3023 C.3 1 <0> -0.1491 39 O5 -3.0988 2.3556 -0.2539 O.3 1 <0> -0.5954 40 C26 1.3168 3.1715 0.3063 C.3 1 <0> -0.1505 41 H9 3.7954 1.9196 0.2657 H 1 <0> 0.0630 42 H10 4.2056 0.4872 1.2689 H 1 <0> 0.0524 43 H11 4.8328 2.1089 1.7199 H 1 <0> 0.0544 44 H12 2.0687 1.4036 4.1625 H 1 <0> 0.0695 45 H13 3.3046 0.2573 3.5418 H 1 <0> 0.0655 46 H14 5.0180 2.0619 3.6212 H 1 <0> 0.0901 47 H15 3.7821 3.2081 4.2420 H 1 <0> 0.0872 48 H16 5.8652 3.1069 5.9772 H 1 <0> 0.4274 49 H17 4.6074 1.8811 8.3349 H 1 <0> 0.0692 50 H18 5.8433 0.7349 7.7142 H 1 <0> 0.0692 51 H19 0.0508 0.3496 2.9643 H 1 <0> 0.0598 52 H20 0.4471 2.0956 3.1087 H 1 <0> 0.0647 53 H21 -1.7659 1.0363 1.6758 H 1 <0> 0.0623 54 H22 -1.0882 2.6862 1.4631 H 1 <0> 0.0630 55 H23 2.8806 1.7919 -1.1250 H 1 <0> 0.0662 56 H24 2.3644 0.1158 -0.7364 H 1 <0> 0.0632 57 H25 1.8501 1.3047 -3.1233 H 1 <0> 0.0621 58 H26 0.7595 0.0807 -2.3891 H 1 <0> 0.0597 59 H27 -3.4450 3.7095 -2.2405 H 1 <0> 0.0652 60 H28 -1.7876 4.3552 -2.4909 H 1 <0> 0.0643 61 H29 0.6461 0.8496 -4.6620 H 1 <0> 0.0653 62 H30 -0.8355 0.1078 -3.9682 H 1 <0> 0.0683 63 H31 -0.7026 2.0427 -6.3485 H 1 <0> 0.0747 64 H32 -1.0641 0.2846 -6.4183 H 1 <0> 0.0663 65 H33 -3.9229 2.8185 -4.4723 H 1 <0> 0.0616 66 H34 -2.4386 3.5965 -5.1191 H 1 <0> 0.0690 67 H35 -4.3628 0.3629 -4.8548 H 1 <0> 0.4008 68 H36 -0.5366 3.5682 -5.2851 H 1 <0> 0.0564 69 H37 1.0280 3.3247 -4.4368 H 1 <0> 0.0557 70 H38 -0.2475 4.3473 -3.6926 H 1 <0> 0.0545 71 H39 -3.9203 3.0375 0.0110 H 1 <0> 0.3981 72 H40 1.0630 3.6459 -0.6531 H 1 <0> 0.0540 73 H41 2.3516 3.4263 0.5790 H 1 <0> 0.0669 74 H42 0.6320 3.5340 1.0871 H 1 <0> 0.0578 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 44 1 10 4 45 1 11 5 6 1 12 5 46 1 13 5 47 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 48 1 18 9 10 1 19 9 49 1 20 9 50 1 21 10 11 2 22 10 12 1 23 13 14 1 24 13 19 1 25 13 15 1 26 15 16 1 27 15 51 1 28 15 52 1 29 16 17 1 30 16 53 1 31 16 54 1 32 17 18 1 33 17 24 1 34 17 19 1 35 19 20 1 36 19 40 1 37 20 21 1 38 20 55 1 39 20 56 1 40 21 22 1 41 21 57 1 42 21 58 1 43 22 23 1 44 22 31 1 45 22 24 1 46 24 25 1 47 24 26 1 48 26 27 1 49 26 28 1 50 26 39 1 51 28 29 1 52 28 59 1 53 28 60 1 54 29 30 1 55 29 36 1 56 29 31 1 57 31 32 1 58 31 38 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 1 63 33 63 1 64 33 64 1 65 34 35 1 66 34 36 1 67 34 37 1 68 36 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 74 39 71 1 75 40 72 1 76 40 73 1 77 40 74 1 @MOLECULE ZINC27638896 52 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z)-13-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid @ATOM 1 C1 -0.9817 -4.0906 1.5041 C.3 1 <0> -0.1485 2 C2 -1.9682 -3.3691 0.5837 C.3 1 <0> -0.1119 3 C3 -2.9329 -2.5629 1.4146 C.2 1 <0> -0.1480 4 C4 -3.1142 -1.2911 1.1582 C.2 1 <0> -0.1714 5 C5 -2.5116 -0.6787 -0.0800 C.3 1 <0> -0.1221 6 C6 -3.5992 0.0552 -0.8670 C.3 1 <0> -0.0039 7 H1 -4.4081 -0.5950 -0.5024 H 1 <0> 0.1554 8 C7 -3.2104 0.6784 -2.2092 C.3 1 <0> -0.0037 9 H2 -2.3666 0.5870 -2.9089 H 1 <0> 0.1578 10 O1 -3.4577 1.4665 -1.0410 O.3 1 <0> -0.3295 11 C8 -4.2639 0.6966 -3.3186 C.3 1 <0> -0.1212 12 C9 -3.6501 1.2349 -4.5853 C.2 1 <0> -0.1754 13 C10 -3.7300 0.5455 -5.6963 C.2 1 <0> -0.1347 14 C11 -4.5740 -0.7019 -5.7500 C.3 1 <0> -0.0874 15 C12 -5.5245 -0.6155 -6.9163 C.2 1 <0> -0.1657 16 C13 -5.5692 -1.5835 -7.7978 C.2 1 <0> -0.1400 17 C14 -4.8048 -2.8594 -7.5554 C.3 1 <0> -0.0850 18 C15 -5.7379 -4.0359 -7.6823 C.2 1 <0> -0.1735 19 C16 -5.4403 -5.0238 -8.4894 C.2 1 <0> -0.1394 20 C17 -4.0891 -5.0722 -9.1549 C.3 1 <0> -0.1054 21 C18 -3.4336 -6.4272 -8.8803 C.3 1 <0> -0.0923 22 C19 -2.0618 -6.4763 -9.5561 C.3 1 <0> -0.1584 23 C20 -1.4161 -7.8108 -9.2856 C.2 1 <0> 0.4572 24 O2 -1.9939 -8.6378 -8.6206 O.co2 1 <0> -0.6421 25 O3 -0.1991 -8.0808 -9.7834 O.co2 1 <0> -0.7793 26 H3 -0.2776 -4.6791 0.8976 H 1 <0> 0.0591 27 H4 -1.5334 -4.7612 2.1792 H 1 <0> 0.0547 28 H5 -0.4249 -3.3502 2.0972 H 1 <0> 0.0535 29 H6 -1.4165 -2.6985 -0.0914 H 1 <0> 0.0771 30 H7 -2.5250 -4.1095 -0.0094 H 1 <0> 0.0739 31 H8 -3.4848 -3.0424 2.2364 H 1 <0> 0.1124 32 H9 -3.7063 -0.6702 1.8466 H 1 <0> 0.1125 33 H10 -1.7244 0.0332 0.2090 H 1 <0> 0.0737 34 H11 -2.0770 -1.4713 -0.7068 H 1 <0> 0.0955 35 H12 -4.6294 -0.3260 -3.4940 H 1 <0> 0.0953 36 H13 -5.1038 1.3393 -3.0162 H 1 <0> 0.0734 37 H14 -3.1350 2.2068 -4.5769 H 1 <0> 0.1133 38 H15 -3.1811 0.8771 -6.5900 H 1 <0> 0.1144 39 H16 -3.9229 -1.5801 -5.8718 H 1 <0> 0.0902 40 H17 -5.1473 -0.7972 -4.8161 H 1 <0> 0.0825 41 H18 -6.1807 0.2603 -7.0274 H 1 <0> 0.1084 42 H19 -6.1647 -1.4650 -8.7150 H 1 <0> 0.1105 43 H20 -3.9977 -2.9499 -8.2973 H 1 <0> 0.0885 44 H21 -4.3728 -2.8415 -6.5440 H 1 <0> 0.0813 45 H22 -6.6689 -4.0651 -7.0972 H 1 <0> 0.1061 46 H23 -6.1767 -5.8181 -8.6814 H 1 <0> 0.1094 47 H24 -4.2097 -4.9363 -10.2398 H 1 <0> 0.0658 48 H25 -3.4535 -4.2693 -8.7532 H 1 <0> 0.0719 49 H26 -3.3130 -6.5630 -7.7954 H 1 <0> 0.0605 50 H27 -4.0692 -7.2301 -9.2819 H 1 <0> 0.0602 51 H28 -2.1825 -6.3405 -10.6410 H 1 <0> 0.0622 52 H29 -1.4262 -5.6733 -9.1545 H 1 <0> 0.0619 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 2 9 3 31 1 10 4 5 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 2 25 12 37 1 26 13 14 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 2 32 15 41 1 33 16 17 1 34 16 42 1 35 17 18 1 36 17 43 1 37 17 44 1 38 18 19 2 39 18 45 1 40 19 20 1 41 19 46 1 42 20 21 1 43 20 47 1 44 20 48 1 45 21 22 1 46 21 49 1 47 21 50 1 48 22 23 1 49 22 51 1 50 22 52 1 51 23 24 2 52 23 25 1 @MOLECULE ZINC03869319 35 37 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 -10.0437 -3.3037 1.7593 C.3 1 <0> -0.1216 2 S1 -9.1460 -1.7314 1.8711 S.3 1 <0> -0.2531 3 C2 -8.9252 -1.2281 0.1424 C.3 1 <0> -0.0705 4 C3 -8.1711 0.1022 0.0908 C.3 1 <0> 0.1076 5 H1 -8.6931 0.8565 0.6797 H 1 <0> 0.1037 6 C4 -8.0117 0.5736 -1.3716 C.3 1 <0> 0.0490 7 H2 -8.7752 1.3106 -1.6207 H 1 <0> 0.0914 8 C5 -6.6055 1.2128 -1.4088 C.3 1 <0> 0.0325 9 H3 -6.6723 2.2675 -1.6756 H 1 <0> 0.0923 10 C6 -6.0817 1.0519 0.0355 C.3 1 <0> 0.3154 11 H4 -6.2810 1.9528 0.6158 H 1 <0> 0.1233 12 O1 -6.8204 -0.0665 0.5735 O.3 1 <0> -0.3459 13 N1 -4.6463 0.7586 0.0277 N.pl3 1 <0> -0.4563 14 C7 -4.0761 -0.4795 0.0181 C.2 1 <0> 0.3009 15 N2 -2.7792 -0.3717 0.0128 N.2 1 <0> -0.4632 16 C8 -2.4356 0.9387 0.0187 C.ar 1 <0> -0.0598 17 C9 -3.6296 1.6798 0.0283 C.ar 1 <0> 0.2955 18 N3 -3.5659 3.0071 0.0356 N.ar 1 <0> -0.5405 19 C10 -2.4024 3.6230 0.0338 C.ar 1 <0> 0.3428 20 N4 -1.2547 2.9700 0.0297 N.ar 1 <0> -0.5748 21 C11 -1.2188 1.6414 0.0168 C.ar 1 <0> 0.4453 22 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7439 23 O2 -5.7625 0.5150 -2.3278 O.3 1 <0> -0.5298 24 O3 -8.0801 -0.5384 -2.2665 O.3 1 <0> -0.5351 25 H5 -10.2257 -3.6903 2.7620 H 1 <0> 0.1039 26 H6 -10.9958 -3.1432 1.2534 H 1 <0> 0.0766 27 H7 -9.4491 -4.0222 1.1951 H 1 <0> 0.0783 28 H8 -9.9008 -1.1113 -0.3295 H 1 <0> 0.0997 29 H9 -8.3541 -1.9902 -0.3878 H 1 <0> 0.1021 30 H10 -4.6203 -1.4124 0.0149 H 1 <0> 0.2221 31 H11 -2.3859 4.7029 0.0402 H 1 <0> 0.2054 32 H12 0.0554 0.3907 0.8227 H 1 <0> 0.3696 33 H13 0.8223 1.4622 0.0021 H 1 <0> 0.3730 34 H14 -6.0453 0.5826 -3.2501 H 1 <0> 0.3822 35 H15 -7.9858 -0.2994 -3.1987 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 28 1 8 3 29 1 9 4 5 1 10 4 12 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 24 1 15 8 9 1 16 8 10 1 17 8 23 1 18 10 11 1 19 10 12 1 20 10 13 1 21 13 17 1 22 13 14 1 23 14 15 2 24 14 30 1 25 15 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 18 19 ar 30 19 20 ar 31 19 31 1 32 20 21 ar 33 21 22 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC03869320 35 37 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 -0.0377 0.9819 2.9359 C.3 1 <0> -0.1259 2 S1 -0.9962 1.6570 1.5516 S.3 1 <0> -0.2327 3 C2 -0.0952 1.0977 0.0799 C.3 1 <0> -0.0912 4 C3 -0.8060 1.6046 -1.1765 C.3 1 <0> 0.0867 5 H1 -0.8567 2.6933 -1.1598 H 1 <0> 0.1025 6 C4 -0.0480 1.1346 -2.4332 C.3 1 <0> 0.0445 7 H2 0.7990 0.5072 -2.1554 H 1 <0> 0.0884 8 C5 -1.0964 0.3154 -3.2245 C.3 1 <0> 0.0381 9 H3 -0.9846 -0.7512 -3.0293 H 1 <0> 0.1021 10 C6 -2.4308 0.8474 -2.6426 C.3 1 <0> 0.3101 11 H4 -3.2237 0.1092 -2.7637 H 1 <0> 0.1493 12 O1 -2.1311 1.0517 -1.2451 O.3 1 <0> -0.3256 13 N1 -2.8039 2.1123 -3.2806 N.pl3 1 <0> -0.4716 14 C7 -2.5856 3.3622 -2.7822 C.2 1 <0> 0.2733 15 N2 -3.0446 4.2567 -3.6085 N.2 1 <0> -0.4552 16 C8 -3.5851 3.6396 -4.6866 C.ar 1 <0> -0.0696 17 C9 -3.4319 2.2563 -4.4919 C.ar 1 <0> 0.3173 18 N3 -3.8799 1.4197 -5.4221 N.ar 1 <0> -0.5262 19 C10 -4.4569 1.8764 -6.5136 C.ar 1 <0> 0.3410 20 N4 -4.6204 3.1667 -6.7421 N.ar 1 <0> -0.5771 21 C11 -4.2123 4.0782 -5.8650 C.ar 1 <0> 0.4438 22 N5 -4.3860 5.4283 -6.1142 N.pl3 1 <0> -0.7442 23 O2 -1.0058 0.5880 -4.6243 O.3 1 <0> -0.5245 24 O3 0.3928 2.2568 -3.2003 O.3 1 <0> -0.5360 25 H5 -0.0077 -0.1051 2.8611 H 1 <0> 0.0781 26 H6 0.9777 1.3766 2.9014 H 1 <0> 0.0776 27 H7 -0.5072 1.2685 3.8769 H 1 <0> 0.1061 28 H8 -0.0640 0.0083 0.0651 H 1 <0> 0.0932 29 H9 0.9215 1.4900 0.1054 H 1 <0> 0.1020 30 H10 -2.1026 3.5782 -1.8407 H 1 <0> 0.2151 31 H11 -4.8102 1.1694 -7.2496 H 1 <0> 0.2030 32 H12 -4.9423 5.8324 -5.3881 H 1 <0> 0.3685 33 H13 -4.8205 5.7186 -6.9314 H 1 <0> 0.3721 34 H14 -0.1530 0.3549 -5.0161 H 1 <0> 0.3817 35 H15 0.8762 2.0188 -4.0033 H 1 <0> 0.3856 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 28 1 8 3 29 1 9 4 5 1 10 4 12 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 24 1 15 8 9 1 16 8 10 1 17 8 23 1 18 10 11 1 19 10 12 1 20 10 13 1 21 13 17 1 22 13 14 1 23 14 15 2 24 14 30 1 25 15 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 18 19 ar 30 19 20 ar 31 19 31 1 32 20 21 ar 33 21 22 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC03869321 35 37 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 1.2847 6.0036 3.0346 C.3 1 <0> -0.1248 2 S1 1.0525 5.4745 1.3151 S.3 1 <0> -0.2386 3 C2 1.3380 3.6838 1.3646 C.3 1 <0> -0.0846 4 C3 1.1713 3.1018 -0.0405 C.3 1 <0> 0.1102 5 H1 0.2125 3.4001 -0.4645 H 1 <0> 0.1051 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0494 7 H2 1.8591 1.2433 0.8692 H 1 <0> 0.0918 8 C5 2.0380 1.2054 -1.3039 C.3 1 <0> 0.0333 9 H3 1.4199 0.5724 -1.9406 H 1 <0> 0.0966 10 C6 2.2882 2.5722 -1.9790 C.3 1 <0> 0.3192 11 H4 1.5011 2.7883 -2.7014 H 1 <0> 0.1247 12 O1 2.2550 3.5293 -0.8979 O.3 1 <0> -0.3474 13 N1 3.5994 2.5859 -2.6323 N.pl3 1 <0> -0.4580 14 C7 4.7608 3.0613 -2.1000 C.2 1 <0> 0.2947 15 N2 5.7332 2.9151 -2.9525 N.2 1 <0> -0.4611 16 C8 5.2573 2.3461 -4.0861 C.ar 1 <0> -0.0611 17 C9 3.8825 2.1280 -3.8942 C.ar 1 <0> 0.2983 18 N3 3.1739 1.5729 -4.8719 N.ar 1 <0> -0.5402 19 C10 3.7487 1.2295 -6.0054 C.ar 1 <0> 0.3442 20 N4 5.0364 1.4145 -6.2317 N.ar 1 <0> -0.5748 21 C11 5.8248 1.9633 -5.3131 C.ar 1 <0> 0.4462 22 N5 7.1732 2.1536 -5.5597 N.pl3 1 <0> -0.7437 23 O2 3.2760 0.5569 -1.0059 O.3 1 <0> -0.5410 24 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5475 25 H5 0.5654 5.4906 3.6729 H 1 <0> 0.0777 26 H6 2.2966 5.7578 3.3569 H 1 <0> 0.0786 27 H7 1.1318 7.0804 3.1072 H 1 <0> 0.1057 28 H8 0.6175 3.2195 2.0380 H 1 <0> 0.1045 29 H9 2.3487 3.4868 1.7219 H 1 <0> 0.0946 30 H10 4.8598 3.4936 -1.1153 H 1 <0> 0.2226 31 H11 3.1443 0.7800 -6.7794 H 1 <0> 0.2059 32 H12 7.3896 3.1278 -5.4950 H 1 <0> 0.3698 33 H13 7.5532 1.8851 -6.4108 H 1 <0> 0.3732 34 H14 3.1777 -0.2782 -0.5285 H 1 <0> 0.3866 35 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.3897 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 28 1 8 3 29 1 9 4 5 1 10 4 12 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 24 1 15 8 9 1 16 8 10 1 17 8 23 1 18 10 11 1 19 10 12 1 20 10 13 1 21 13 17 1 22 13 14 1 23 14 15 2 24 14 30 1 25 15 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 18 19 ar 30 19 20 ar 31 19 31 1 32 20 21 ar 33 21 22 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC03869322 35 37 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 5.2899 -5.2601 -0.6009 C.3 1 <0> -0.1204 2 S1 4.1560 -3.8448 -0.6432 S.3 1 <0> -0.2525 3 C2 4.7235 -2.7870 0.7168 C.3 1 <0> -0.0728 4 C3 3.8412 -1.5395 0.7949 C.3 1 <0> 0.0852 5 H1 2.7974 -1.8218 0.9324 H 1 <0> 0.1011 6 C4 4.3068 -0.6228 1.9478 C.3 1 <0> 0.0493 7 H2 3.6889 -0.7776 2.8323 H 1 <0> 0.0917 8 C5 4.1108 0.8062 1.3939 C.3 1 <0> 0.0404 9 H3 5.0628 1.3352 1.3505 H 1 <0> 0.1021 10 C6 3.5499 0.5838 -0.0282 C.3 1 <0> 0.3085 11 H4 3.9531 1.3274 -0.7157 H 1 <0> 0.1490 12 O1 3.9950 -0.7395 -0.3977 O.3 1 <0> -0.3232 13 N1 2.0862 0.6442 -0.0144 N.pl3 1 <0> -0.4743 14 C7 1.2350 -0.4205 -0.0059 C.2 1 <0> 0.2553 15 N2 0.0021 -0.0041 0.0061 N.2 1 <0> -0.4498 16 C8 -0.0163 1.3505 0.0060 C.ar 1 <0> -0.0720 17 C9 1.3207 1.7828 -0.0071 C.ar 1 <0> 0.3205 18 N3 1.5780 3.0866 -0.0103 N.ar 1 <0> -0.5292 19 C10 0.5967 3.9641 -0.0012 C.ar 1 <0> 0.3446 20 N4 -0.6742 3.6061 0.0109 N.ar 1 <0> -0.5767 21 C11 -1.0284 2.3251 0.0208 C.ar 1 <0> 0.4470 22 N5 -2.3630 1.9596 0.0408 N.pl3 1 <0> -0.7445 23 O2 3.1735 1.5293 2.1943 O.3 1 <0> -0.5362 24 O3 5.6831 -0.8571 2.2528 O.3 1 <0> -0.5461 25 H5 6.3118 -4.9115 -0.7506 H 1 <0> 0.0784 26 H6 5.2138 -5.7579 0.3658 H 1 <0> 0.0773 27 H7 5.0256 -5.9612 -1.3925 H 1 <0> 0.1048 28 H8 5.7572 -2.4904 0.5395 H 1 <0> 0.1035 29 H9 4.6592 -3.3368 1.6558 H 1 <0> 0.1000 30 H10 1.5390 -1.4568 -0.0086 H 1 <0> 0.2196 31 H11 0.8404 5.0163 -0.0041 H 1 <0> 0.2042 32 H12 -2.5721 1.4167 -0.7725 H 1 <0> 0.3692 33 H13 -3.0526 2.6418 0.0509 H 1 <0> 0.3729 34 H14 3.4748 1.6969 3.0978 H 1 <0> 0.3867 35 H15 6.0419 -0.2670 2.9297 H 1 <0> 0.3865 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 28 1 8 3 29 1 9 4 5 1 10 4 12 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 24 1 15 8 9 1 16 8 10 1 17 8 23 1 18 10 11 1 19 10 12 1 20 10 13 1 21 13 17 1 22 13 14 1 23 14 15 2 24 14 30 1 25 15 16 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 18 19 ar 30 19 20 ar 31 19 31 1 32 20 21 ar 33 21 22 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC03599462 51 53 0 0 0 SMALL USER_CHARGES 2-(2-dimethylaminoethyl)-4-hydroxy-5-(4-methoxyphenyl)-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one @ATOM 1 C1 4.4290 1.6175 6.4032 C.3 1 <0> -0.0418 2 C2 3.7039 3.7077 5.4194 C.3 1 <0> -0.0495 3 C3 3.2386 1.6146 4.2948 C.3 1 <0> -0.0304 4 C4 2.0005 2.1680 3.5863 C.3 1 <0> 0.0859 5 N1 1.8411 1.5030 2.2907 N.am 1 <0> -0.5500 6 C5 2.4490 2.0447 1.1479 C.ar 1 <0> 0.1785 7 C6 3.7932 2.3786 1.1540 C.ar 1 <0> -0.1454 8 C7 4.3735 2.9087 0.0154 C.ar 1 <0> -0.0724 9 C8 3.6189 3.1058 -1.1267 C.ar 1 <0> -0.1210 10 C9 2.2754 2.7759 -1.1400 C.ar 1 <0> -0.0425 11 C10 1.6888 2.2466 -0.0020 C.ar 1 <0> -0.1045 12 S1 -0.0227 1.8200 0.0120 S.3 1 <0> -0.1222 13 C11 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0038 14 H1 -0.9571 -0.3896 0.3475 H 1 <0> 0.1401 15 C12 1.1223 -0.4533 0.9559 C.3 1 <0> 0.0934 16 H2 0.9711 -1.4995 1.2220 H 1 <0> 0.1147 17 C13 1.1158 0.3813 2.2022 C.2 1 <0> 0.5050 18 O1 0.4403 0.0335 3.1477 O.2 1 <0> -0.5038 19 O2 2.3850 -0.3098 0.3024 O.3 1 <0> -0.5304 20 C14 0.2837 -0.5050 -1.3911 C.ar 1 <0> -0.1300 21 C15 1.4598 -0.1522 -2.0268 C.ar 1 <0> -0.0414 22 C16 1.7229 -0.6148 -3.3016 C.ar 1 <0> -0.2143 23 C17 0.8005 -1.4243 -3.9486 C.ar 1 <0> 0.1423 24 C18 -0.3813 -1.7723 -3.3108 C.ar 1 <0> -0.1542 25 C19 -0.6370 -1.3121 -2.0336 C.ar 1 <0> -0.0600 26 O3 1.0541 -1.8754 -5.2052 O.3 1 <0> -0.3148 27 C20 2.2909 -1.4772 -5.8002 C.3 1 <0> 0.0262 28 H3 5.3819 1.6485 5.8748 H 1 <0> 0.1236 29 H4 4.5269 2.1313 7.3595 H 1 <0> 0.1266 30 H5 4.1429 0.5799 6.5758 H 1 <0> 0.1224 31 H6 2.8907 4.1898 4.8768 H 1 <0> 0.1223 32 H7 3.8172 4.1772 6.3966 H 1 <0> 0.1276 33 H8 4.6305 3.8145 4.8554 H 1 <0> 0.1251 34 H9 3.1199 0.5421 4.4491 H 1 <0> 0.1326 35 H10 4.1206 1.7980 3.6812 H 1 <0> 0.1348 36 H11 2.1192 3.2405 3.4320 H 1 <0> 0.1068 37 H12 1.1185 1.9846 4.1998 H 1 <0> 0.1168 38 H13 4.3859 2.2255 2.0437 H 1 <0> 0.1215 39 H14 5.4216 3.1695 0.0183 H 1 <0> 0.1353 40 H15 4.0802 3.5187 -2.0116 H 1 <0> 0.1373 41 H16 1.6871 2.9304 -2.0324 H 1 <0> 0.1421 42 H17 3.1408 -0.5748 0.8445 H 1 <0> 0.3780 43 H18 2.1752 0.4822 -1.5247 H 1 <0> 0.1418 44 H19 2.6438 -0.3429 -3.7959 H 1 <0> 0.1282 45 H20 -1.1008 -2.4026 -3.8122 H 1 <0> 0.1350 46 H21 -1.5569 -1.5827 -1.5366 H 1 <0> 0.1306 47 H22 2.3289 -0.3899 -5.8661 H 1 <0> 0.0570 48 H23 3.1196 -1.8334 -5.1884 H 1 <0> 0.0562 49 H24 2.3673 -1.9047 -6.8000 H 1 <0> 0.1039 50 N2 3.3735 2.2795 5.6079 N.4 1 <0> -0.3942 51 H25 2.4816 2.2071 6.1116 H 1 <0> 0.4347 @BOND 1 1 28 1 2 1 29 1 3 1 30 1 4 1 50 1 5 2 31 1 6 2 32 1 7 2 33 1 8 2 50 1 9 3 4 1 10 3 34 1 11 3 35 1 12 3 50 1 13 4 5 1 14 4 36 1 15 4 37 1 16 5 17 am 17 5 6 1 18 6 11 ar 19 6 7 ar 20 7 8 ar 21 7 38 1 22 8 9 ar 23 8 39 1 24 9 10 ar 25 9 40 1 26 10 11 ar 27 10 41 1 28 11 12 1 29 12 13 1 30 13 14 1 31 13 15 1 32 13 20 1 33 15 16 1 34 15 17 1 35 15 19 1 36 17 18 2 37 19 42 1 38 20 25 ar 39 20 21 ar 40 21 22 ar 41 21 43 1 42 22 23 ar 43 22 44 1 44 23 24 ar 45 23 26 1 46 24 25 ar 47 24 45 1 48 25 46 1 49 26 27 1 50 27 47 1 51 27 48 1 52 27 49 1 53 50 51 1 @MOLECULE ZINC27638901 52 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z)-13-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid @ATOM 1 C1 0.8508 2.8511 -11.8808 C.3 1 <0> -0.1474 2 C2 0.7139 2.4619 -10.4074 C.3 1 <0> -0.1116 3 C3 0.9759 3.6681 -9.5428 C.2 1 <0> -0.1494 4 C4 0.0994 4.0286 -8.6384 C.2 1 <0> -0.1702 5 C5 -1.0823 3.1426 -8.3391 C.3 1 <0> -0.1233 6 C6 -1.1429 2.8638 -6.8360 C.3 1 <0> -0.0045 7 H1 -0.6280 3.7973 -6.5652 H 1 <0> 0.1530 8 C7 -2.3417 2.0752 -6.3050 C.3 1 <0> -0.0025 9 H2 -3.3337 1.7921 -6.6869 H 1 <0> 0.1552 10 O1 -1.0352 1.5053 -6.4059 O.3 1 <0> -0.3218 11 C8 -2.8619 2.4230 -4.9088 C.3 1 <0> -0.1223 12 C9 -4.1096 1.6269 -4.6248 C.2 1 <0> -0.1777 13 C10 -4.1983 0.9176 -3.5270 C.2 1 <0> -0.1328 14 C11 -3.1428 1.0468 -2.4591 C.3 1 <0> -0.0870 15 C12 -3.8014 1.3304 -1.1336 C.2 1 <0> -0.1654 16 C13 -3.5351 0.5771 -0.0955 C.2 1 <0> -0.1397 17 C14 -2.4428 -0.4580 -0.1759 C.3 1 <0> -0.0861 18 C15 -1.4784 -0.2603 0.9651 C.2 1 <0> -0.1729 19 C16 -1.1915 -1.2604 1.7610 C.2 1 <0> -0.1396 20 C17 -1.6925 -2.6453 1.4416 C.3 1 <0> -0.1053 21 C18 -0.5201 -3.6282 1.4578 C.3 1 <0> -0.0926 22 C19 -1.0288 -5.0342 1.1335 C.3 1 <0> -0.1584 23 C20 0.1260 -6.0023 1.1494 C.2 1 <0> 0.4573 24 O2 1.2414 -5.6081 1.3950 O.co2 1 <0> -0.6420 25 O3 -0.0846 -7.3025 0.8908 O.co2 1 <0> -0.7795 26 H3 0.6596 1.9707 -12.5119 H 1 <0> 0.0566 27 H4 1.8689 3.2228 -12.0688 H 1 <0> 0.0544 28 H5 0.1224 3.6396 -12.1209 H 1 <0> 0.0542 29 H6 -0.3042 2.0902 -10.2194 H 1 <0> 0.0774 30 H7 1.4423 1.6734 -10.1672 H 1 <0> 0.0712 31 H8 1.9031 4.2458 -9.6711 H 1 <0> 0.1122 32 H9 0.2260 4.9780 -8.0975 H 1 <0> 0.1148 33 H10 -2.0076 3.6459 -8.6563 H 1 <0> 0.0858 34 H11 -0.9761 2.1931 -8.8842 H 1 <0> 0.0837 35 H12 -2.0935 2.1799 -4.1602 H 1 <0> 0.0842 36 H13 -3.0936 3.4973 -4.8609 H 1 <0> 0.0851 37 H14 -4.9458 1.6414 -5.3393 H 1 <0> 0.1145 38 H15 -5.0432 0.2277 -3.3847 H 1 <0> 0.1139 39 H16 -2.5725 0.1086 -2.3919 H 1 <0> 0.0891 40 H17 -2.4620 1.8723 -2.7144 H 1 <0> 0.0819 41 H18 -4.5057 2.1699 -1.0378 H 1 <0> 0.1086 42 H19 -4.1088 0.7001 0.8350 H 1 <0> 0.1106 43 H20 -2.8849 -1.4632 -0.1123 H 1 <0> 0.0886 44 H21 -1.9074 -0.3527 -1.1310 H 1 <0> 0.0813 45 H22 -1.0154 0.7238 1.1296 H 1 <0> 0.1060 46 H23 -0.5849 -1.0893 2.6625 H 1 <0> 0.1096 47 H24 -2.4358 -2.9488 2.1935 H 1 <0> 0.0660 48 H25 -2.1579 -2.6461 0.4449 H 1 <0> 0.0719 49 H26 0.2232 -3.3247 0.7059 H 1 <0> 0.0606 50 H27 -0.0547 -3.6275 2.4545 H 1 <0> 0.0603 51 H28 -1.7721 -5.3377 1.8854 H 1 <0> 0.0622 52 H29 -1.4942 -5.0349 0.1368 H 1 <0> 0.0619 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 2 9 3 31 1 10 4 5 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 2 25 12 37 1 26 13 14 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 2 32 15 41 1 33 16 17 1 34 16 42 1 35 17 18 1 36 17 43 1 37 17 44 1 38 18 19 2 39 18 45 1 40 19 20 1 41 19 46 1 42 20 21 1 43 20 47 1 44 20 48 1 45 21 22 1 46 21 49 1 47 21 50 1 48 22 23 1 49 22 51 1 50 22 52 1 51 23 24 2 52 23 25 1 @MOLECULE ZINC14616324 52 51 0 0 0 SMALL USER_CHARGES (E)-octadec-9-enedioic acid @ATOM 1 C1 -2.7372 4.7176 2.4040 C.3 1 <0> -0.1198 2 C2 -2.7017 3.7530 1.2169 C.3 1 <0> -0.1189 3 C3 -1.3664 3.0061 1.2065 C.3 1 <0> -0.1157 4 C4 -1.3309 2.0415 0.0195 C.3 1 <0> -0.0908 5 C5 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1594 6 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1594 7 C7 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.0908 8 C8 1.3696 -1.7171 1.1615 C.3 1 <0> -0.1157 9 C9 2.7049 -2.4640 1.1447 C.3 1 <0> -0.1188 10 C10 2.7573 -3.4414 2.3206 C.3 1 <0> -0.1199 11 C11 4.0925 -4.1883 2.3039 C.3 1 <0> -0.1192 12 C12 4.1449 -5.1657 3.4798 C.3 1 <0> -0.0993 13 C13 5.4801 -5.9125 3.4631 C.3 1 <0> -0.1578 14 C14 5.5318 -6.8753 4.6213 C.2 1 <0> 0.4571 15 O1 4.5966 -6.9557 5.3822 O.co2 1 <0> -0.6417 16 C15 -4.0725 5.4645 2.4144 C.3 1 <0> -0.1193 17 C16 -4.1081 6.4292 3.6014 C.3 1 <0> -0.0994 18 C17 -5.4433 7.1761 3.6118 C.3 1 <0> -0.1578 19 C18 -5.4783 8.1262 4.7811 C.2 1 <0> 0.4571 20 O2 -4.5324 8.1985 5.5293 O.co2 1 <0> -0.6416 21 H1 -2.6278 4.1562 3.3318 H 1 <0> 0.0607 22 H2 -1.9208 5.4342 2.3144 H 1 <0> 0.0597 23 H3 -2.8112 4.3145 0.2891 H 1 <0> 0.0585 24 H4 -3.5181 3.0364 1.3065 H 1 <0> 0.0590 25 H5 -1.2570 2.4446 2.1344 H 1 <0> 0.0626 26 H6 -0.5500 3.7227 1.1170 H 1 <0> 0.0612 27 H7 -1.4404 2.6029 -0.9084 H 1 <0> 0.0675 28 H8 -2.1473 1.3249 0.1090 H 1 <0> 0.0634 29 H9 0.9122 1.8585 0.0033 H 1 <0> 0.1059 30 H10 -0.9258 -0.5567 0.0079 H 1 <0> 0.1059 31 H11 1.4134 -1.2911 -0.9498 H 1 <0> 0.0675 32 H12 2.1349 -0.0241 0.0711 H 1 <0> 0.0634 33 H13 1.2735 -1.1657 2.0968 H 1 <0> 0.0626 34 H14 0.5519 -2.4327 1.0758 H 1 <0> 0.0612 35 H15 2.8010 -3.0154 0.2094 H 1 <0> 0.0585 36 H16 3.5226 -1.7484 1.2303 H 1 <0> 0.0590 37 H17 2.6611 -2.8900 3.2560 H 1 <0> 0.0607 38 H18 1.9396 -4.1570 2.2350 H 1 <0> 0.0597 39 H19 4.1887 -4.7397 1.3686 H 1 <0> 0.0547 40 H20 4.9102 -3.4727 2.3895 H 1 <0> 0.0553 41 H21 4.0488 -4.6143 4.4151 H 1 <0> 0.0589 42 H22 3.3272 -5.8813 3.3942 H 1 <0> 0.0583 43 H23 5.5763 -6.4640 2.5278 H 1 <0> 0.0607 44 H24 6.2979 -5.1969 3.5487 H 1 <0> 0.0611 45 H25 -4.1820 6.0260 1.4865 H 1 <0> 0.0547 46 H26 -4.8890 4.7480 2.5039 H 1 <0> 0.0553 47 H27 -3.9986 5.8677 4.5293 H 1 <0> 0.0589 48 H28 -3.2916 7.1457 3.5119 H 1 <0> 0.0583 49 H29 -5.5528 7.7375 2.6840 H 1 <0> 0.0607 50 H30 -6.2598 6.4595 3.7014 H 1 <0> 0.0611 51 O3 6.6167 -7.6433 4.8078 O.co2 1 <0> -0.7820 52 O4 -6.5604 8.8921 4.9913 O.co2 1 <0> -0.7821 @BOND 1 1 2 1 2 1 16 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 2 15 5 29 1 16 6 7 1 17 6 30 1 18 7 8 1 19 7 31 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 1 25 9 35 1 26 9 36 1 27 10 11 1 28 10 37 1 29 10 38 1 30 11 12 1 31 11 39 1 32 11 40 1 33 12 13 1 34 12 41 1 35 12 42 1 36 13 14 1 37 13 43 1 38 13 44 1 39 14 15 2 40 14 51 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 1 48 18 49 1 49 18 50 1 50 19 20 2 51 19 52 1 @MOLECULE ZINC03830485 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0849 1.2388 0.0017 C.3 1 <0> 0.0300 2 O1 -0.0639 -0.1897 0.0334 O.3 1 <0> -0.2135 3 N1 0.6132 -0.7311 1.1530 N.2 1 <0> -0.2751 4 C2 0.7028 -2.0244 1.2985 C.2 1 <0> 0.1887 5 C3 0.0994 -2.9218 0.2979 C.2 1 <0> -0.0227 6 C4 -0.5720 -2.5343 -0.8230 C.2 1 <0> -0.1425 7 C5 -0.9710 -3.7110 -1.4831 C.2 1 <0> -0.2288 8 C6 -0.5298 -4.7492 -0.7431 C.2 1 <0> -0.0089 9 O2 0.1201 -4.2689 0.3284 O.3 1 <0> -0.1424 10 C7 1.4116 -2.5911 2.4706 C.2 1 <0> 0.5819 11 O3 1.4951 -3.7957 2.6061 O.2 1 <0> -0.4915 12 N2 1.9636 -1.7702 3.3859 N.am 1 <0> -0.6819 13 C8 2.6642 -2.3302 4.5443 C.3 1 <0> 0.1152 14 H1 3.0539 -3.3303 4.3544 H 1 <0> 0.1458 15 C9 3.6979 -1.3856 5.1348 C.3 1 <0> 0.1371 16 H2 4.6418 -1.8391 5.4372 H 1 <0> 0.1486 17 N3 2.6652 -1.2115 6.1998 N.am 1 <0> -0.5599 18 C10 1.8695 -2.2327 5.8274 C.2 1 <0> 0.5445 19 O4 0.9248 -2.8208 6.3099 O.2 1 <0> -0.4199 20 C11 2.6011 -0.1517 7.1288 C.2 1 <0> 0.0888 21 C12 3.2366 0.9858 6.8932 C.2 1 <0> -0.1854 22 C13 4.1149 1.3385 5.7372 C.3 1 <0> -0.0028 23 S1 3.8545 0.2291 4.2994 S.3 1 <0> -0.2499 24 C14 3.0489 2.0667 7.9265 C.3 1 <0> 0.1581 25 O5 3.6939 3.2635 7.4864 O.3 1 <0> -0.3849 26 C15 3.7088 4.3008 8.3446 C.2 1 <0> 0.6477 27 O6 3.1883 4.1929 9.4373 O.2 1 <0> -0.5627 28 N4 4.3009 5.4590 7.9917 N.am 1 <0> -0.8348 29 C16 1.8225 -0.3114 8.3676 C.2 1 <0> 0.5144 30 O7 1.8497 0.5619 9.2240 O.co2 1 <0> -0.6569 31 O8 1.1481 -1.3174 8.5409 O.co2 1 <0> -0.6480 32 H3 0.9371 1.6166 -0.0269 H 1 <0> 0.0581 33 H4 -0.6215 1.5746 -0.8856 H 1 <0> 0.1025 34 H5 -0.5864 1.6147 0.8935 H 1 <0> 0.0587 35 H6 -0.7615 -1.5202 -1.1425 H 1 <0> 0.1686 36 H7 -1.5262 -3.7716 -2.4075 H 1 <0> 0.1541 37 H8 -0.6730 -5.7940 -0.9761 H 1 <0> 0.2085 38 H9 1.8970 -0.8085 3.2778 H 1 <0> 0.4231 39 H10 3.9101 2.3660 5.4364 H 1 <0> 0.1246 40 H11 5.1571 1.2620 6.0470 H 1 <0> 0.0954 41 H12 1.9844 2.2570 8.0639 H 1 <0> 0.0946 42 H13 3.4855 1.7452 8.8720 H 1 <0> 0.0992 43 H14 4.7163 5.5451 7.1194 H 1 <0> 0.4034 44 H15 4.3116 6.2063 8.6100 H 1 <0> 0.4208 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 10 1 9 5 9 1 10 5 6 2 11 6 7 1 12 6 35 1 13 7 8 2 14 7 36 1 15 8 9 1 16 8 37 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 38 1 21 13 14 1 22 13 18 1 23 13 15 1 24 15 16 1 25 15 23 1 26 15 17 1 27 17 18 am 28 17 20 1 29 18 19 2 30 20 21 2 31 20 29 1 32 21 22 1 33 21 24 1 34 22 23 1 35 22 39 1 36 22 40 1 37 24 25 1 38 24 41 1 39 24 42 1 40 25 26 1 41 26 27 2 42 26 28 am 43 28 43 1 44 28 44 1 45 29 30 2 46 29 31 1 @MOLECULE ZINC27638905 52 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z)-13-[(2S,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid @ATOM 1 C1 0.5977 8.5654 -4.6336 C.3 1 <0> -0.1490 2 C2 -0.1978 7.4837 -5.3671 C.3 1 <0> -0.1096 3 C3 0.7460 6.6166 -6.1597 C.2 1 <0> -0.1538 4 C4 0.7248 5.3157 -6.0071 C.2 1 <0> -0.1649 5 C5 -0.3560 4.6719 -5.1773 C.3 1 <0> -0.1232 6 C6 -1.0447 3.5784 -5.9964 C.3 1 <0> -0.0063 7 H1 -0.8151 4.0517 -6.9625 H 1 <0> 0.1533 8 C7 -2.2546 2.8777 -5.3753 C.3 1 <0> -0.0017 9 H2 -3.2754 2.6268 -5.6995 H 1 <0> 0.1546 10 O1 -0.9829 2.2386 -5.5034 O.3 1 <0> -0.3225 11 C8 -2.6936 3.3181 -3.9773 C.3 1 <0> -0.1215 12 C9 -3.9639 2.6003 -3.6003 C.2 1 <0> -0.1772 13 C10 -4.0366 1.9502 -2.4653 C.2 1 <0> -0.1326 14 C11 -2.9288 2.0775 -1.4516 C.3 1 <0> -0.0867 15 C12 -3.5121 2.4574 -0.1150 C.2 1 <0> -0.1656 16 C13 -3.2355 1.7426 0.9474 C.2 1 <0> -0.1394 17 C14 -2.1990 0.6513 0.8723 C.3 1 <0> -0.0860 18 C15 -1.1754 0.8551 1.9594 C.2 1 <0> -0.1732 19 C16 -0.9011 -0.1186 2.7917 C.2 1 <0> -0.1394 20 C17 -1.4822 -1.4904 2.5643 C.3 1 <0> -0.1053 21 C18 -0.3588 -2.5290 2.5797 C.3 1 <0> -0.0927 22 C19 -0.9487 -3.9217 2.3488 C.3 1 <0> -0.1585 23 C20 0.1578 -4.9448 2.3639 C.2 1 <0> 0.4574 24 O2 1.3008 -4.5958 2.5411 O.co2 1 <0> -0.6420 25 O3 -0.1266 -6.2437 2.1804 O.co2 1 <0> -0.7795 26 H3 -0.0912 9.1983 -4.0550 H 1 <0> 0.0567 27 H4 1.1367 9.1843 -5.3660 H 1 <0> 0.0546 28 H5 1.3196 8.0912 -3.9524 H 1 <0> 0.0556 29 H6 -0.7368 6.8648 -4.6347 H 1 <0> 0.0767 30 H7 -0.9197 7.9579 -6.0483 H 1 <0> 0.0703 31 H8 1.4527 7.0760 -6.8664 H 1 <0> 0.1124 32 H9 1.4959 4.6933 -6.4846 H 1 <0> 0.1145 33 H10 0.0899 4.2282 -4.2749 H 1 <0> 0.0759 34 H11 -1.0956 5.4319 -4.8851 H 1 <0> 0.0934 35 H12 -1.9046 3.0730 -3.2511 H 1 <0> 0.0841 36 H13 -2.8710 4.4037 -3.9737 H 1 <0> 0.0839 37 H14 -4.8300 2.6222 -4.2780 H 1 <0> 0.1151 38 H15 -4.9063 1.3113 -2.2521 H 1 <0> 0.1144 39 H16 -2.4018 1.1162 -1.3618 H 1 <0> 0.0891 40 H17 -2.2214 2.8544 -1.7771 H 1 <0> 0.0809 41 H18 -4.1701 3.3349 -0.0315 H 1 <0> 0.1085 42 H19 -3.7598 1.9390 1.8942 H 1 <0> 0.1108 43 H20 -2.6855 -0.3262 1.0053 H 1 <0> 0.0888 44 H21 -1.7031 0.6835 -0.1090 H 1 <0> 0.0811 45 H22 -0.6586 1.8215 2.0540 H 1 <0> 0.1059 46 H23 -0.2466 0.0651 3.6565 H 1 <0> 0.1096 47 H24 -2.2044 -1.7195 3.3618 H 1 <0> 0.0661 48 H25 -1.9918 -1.5158 1.5898 H 1 <0> 0.0719 49 H26 0.3634 -2.2998 1.7822 H 1 <0> 0.0605 50 H27 0.1508 -2.5036 3.5542 H 1 <0> 0.0603 51 H28 -1.6709 -4.1508 3.1463 H 1 <0> 0.0622 52 H29 -1.4583 -3.9471 1.3743 H 1 <0> 0.0619 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 2 9 3 31 1 10 4 5 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 2 25 12 37 1 26 13 14 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 2 32 15 41 1 33 16 17 1 34 16 42 1 35 17 18 1 36 17 43 1 37 17 44 1 38 18 19 2 39 18 45 1 40 19 20 1 41 19 46 1 42 20 21 1 43 20 47 1 44 20 48 1 45 21 22 1 46 21 49 1 47 21 50 1 48 22 23 1 49 22 51 1 50 22 52 1 51 23 24 2 52 23 25 1 @MOLECULE ZINC00056771 40 41 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-methyl-pentanoic acid @ATOM 1 C1 -0.5083 5.6819 2.2631 C.3 1 <0> -0.1508 2 C2 0.2873 5.1466 1.0710 C.3 1 <0> -0.1158 3 C3 0.4393 3.6296 1.1991 C.3 1 <0> -0.0854 4 H1 -0.5443 3.1743 1.3143 H 1 <0> 0.0838 5 C4 1.2983 3.3046 2.4228 C.3 1 <0> -0.1432 6 C5 1.1130 3.0766 -0.0584 C.3 1 <0> 0.1074 7 H2 0.5153 3.3323 -0.9332 H 1 <0> 0.0847 8 C6 1.2278 1.5779 0.0510 C.2 1 <0> 0.4639 9 O1 2.2619 1.0769 0.4245 O.co2 1 <0> -0.6341 10 N1 2.4500 3.6602 -0.1929 N.am 1 <0> -0.7015 11 C7 3.0291 3.7453 -1.4070 C.2 1 <0> 0.5082 12 O2 2.4434 3.3388 -2.3881 O.2 1 <0> -0.5348 13 C8 4.4044 4.3457 -1.5453 C.3 1 <0> -0.0647 14 C9 4.8191 4.3227 -2.9940 C.2 1 <0> -0.1438 15 C10 5.5638 3.3823 -3.5965 C.2 1 <0> 0.0623 16 N2 5.7330 3.6966 -4.9175 N.pl3 1 <0> -0.5956 17 H3 6.2326 3.1654 -5.5571 H 1 <0> 0.4139 18 C11 5.0919 4.8813 -5.2026 C.ar 1 <0> 0.0950 19 C12 4.4913 5.3255 -4.0102 C.ar 1 <0> -0.0877 20 C13 3.7634 6.5166 -3.9986 C.ar 1 <0> -0.0649 21 C14 3.6378 7.2461 -5.1474 C.ar 1 <0> -0.1514 22 C15 4.2287 6.8125 -6.3260 C.ar 1 <0> -0.1044 23 C16 4.9513 5.6398 -6.3599 C.ar 1 <0> -0.1330 24 H4 -1.4946 5.2181 2.2795 H 1 <0> 0.0527 25 H5 0.0193 5.4464 3.1873 H 1 <0> 0.0549 26 H6 -0.6166 6.7627 2.1719 H 1 <0> 0.0475 27 H7 1.2736 5.6105 1.0546 H 1 <0> 0.0583 28 H8 -0.2403 5.3822 0.1467 H 1 <0> 0.0593 29 H9 0.8183 3.6986 3.3186 H 1 <0> 0.0501 30 H10 1.4066 2.2239 2.5140 H 1 <0> 0.0663 31 H11 2.2819 3.7599 2.3075 H 1 <0> 0.0471 32 H12 2.9185 3.9853 0.5918 H 1 <0> 0.3906 33 H13 4.3890 5.3754 -1.1881 H 1 <0> 0.0935 34 H14 5.1146 3.7669 -0.9549 H 1 <0> 0.0975 35 H15 5.9681 2.5064 -3.1109 H 1 <0> 0.1698 36 H16 3.3011 6.8603 -3.0851 H 1 <0> 0.1179 37 H17 3.0741 8.1672 -5.1381 H 1 <0> 0.1187 38 H18 4.1206 7.4000 -7.2257 H 1 <0> 0.1208 39 H19 5.4067 5.3105 -7.2822 H 1 <0> 0.1159 40 O3 0.1812 0.7997 -0.2665 O.co2 1 <0> -0.7691 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 29 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 40 1 19 10 11 am 20 10 32 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 19 1 27 14 15 2 28 15 16 1 29 15 35 1 30 16 17 1 31 16 18 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 20 21 ar 36 20 36 1 37 21 22 ar 38 21 37 1 39 22 23 ar 40 22 38 1 41 23 39 1 @MOLECULE ZINC00262217 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1644 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5049 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5763 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6650 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1036 6 H1 -0.2950 -2.5073 -0.5981 H 1 <0> 0.0779 7 C4 -2.4420 -2.6831 -0.5987 C.3 1 <0> -0.1766 8 C5 -2.5277 -2.2776 -2.0476 C.2 1 <0> 0.4929 9 O2 -1.6276 -1.6292 -2.5534 O.co2 1 <0> -0.6896 10 O3 -3.4972 -2.5979 -2.7140 O.co2 1 <0> -0.7232 11 C6 -0.9918 -2.6668 1.4127 C.2 1 <0> 0.4939 12 O4 -1.4412 -2.0190 2.3427 O.co2 1 <0> -0.7073 13 O5 -0.4259 -3.7257 1.6245 O.co2 1 <0> -0.7085 14 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0764 15 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0777 16 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0755 17 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3857 18 H6 -2.4656 -3.7702 -0.5237 H 1 <0> 0.0669 19 H7 -3.2870 -2.2629 -0.0532 H 1 <0> 0.0558 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 17 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 2 16 8 10 1 17 11 12 2 18 11 13 1 @MOLECULE ZINC18456291 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0174 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2030 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2245 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2019 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0357 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1645 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5493 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5603 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6790 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0746 11 H1 -3.2399 -2.3261 0.6112 H 1 <0> 0.0769 12 C9 -2.2637 -4.2464 0.6114 C.3 1 <0> -0.0822 13 C10 -1.8670 -4.1047 2.0823 C.3 1 <0> -0.1768 14 C11 -1.6321 -5.4710 2.6731 C.2 1 <0> 0.4911 15 O2 -1.7693 -6.4659 1.9818 O.co2 1 <0> -0.6980 16 O3 -1.3049 -5.5815 3.8424 O.co2 1 <0> -0.7203 17 C12 -3.0110 -3.0030 -1.3996 C.2 1 <0> 0.4981 18 O4 -2.2242 -3.0459 -2.3300 O.co2 1 <0> -0.6989 19 O5 -4.2095 -3.0763 -1.6111 O.co2 1 <0> -0.7029 20 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.7417 21 C13 4.8542 1.4162 -0.0371 C.3 1 <0> 0.1847 22 C14 5.9850 2.4124 -0.0431 C.ar 1 <0> 0.0295 23 C15 6.5880 2.7792 1.1560 C.ar 1 <0> 0.1502 24 N3 7.5783 3.6491 1.1730 N.ar 1 <0> -0.4417 25 C16 8.0071 4.1829 0.0286 C.ar 1 <0> 0.3629 26 C17 7.3904 3.8055 -1.1863 C.ar 1 <0> -0.0655 27 N4 6.3986 2.9251 -1.1847 N.ar 1 <0> -0.3390 28 C18 7.8862 4.4130 -2.4332 C.2 1 <0> 0.5818 29 O6 7.3975 4.1302 -3.5112 O.2 1 <0> -0.4661 30 N5 8.9054 5.2978 -2.3348 N.am 1 <0> -0.6647 31 C19 9.4401 5.6027 -1.1180 C.2 1 <0> 0.6656 32 N6 9.0149 5.0747 0.0031 N.2 1 <0> -0.5747 33 H2 10.8043 6.9084 -1.8819 H 1 <0> 0.4169 34 N7 10.4715 6.5039 -1.0654 N.pl3 1 <0> -0.8137 35 H3 -0.9590 1.9215 0.0260 H 1 <0> 0.1330 36 H4 1.1522 3.1764 0.0078 H 1 <0> 0.1193 37 H5 3.3474 -0.4995 -0.0326 H 1 <0> 0.1239 38 H6 1.2416 -1.7634 -0.0204 H 1 <0> 0.1293 39 H7 -0.3974 -2.5806 -0.0078 H 1 <0> 0.3903 40 H8 -3.1771 -4.8365 0.5367 H 1 <0> 0.0714 41 H9 -1.4631 -4.7456 0.0656 H 1 <0> 0.0597 42 H10 -0.9536 -3.5146 2.1570 H 1 <0> 0.0518 43 H11 -2.6677 -3.6056 2.6281 H 1 <0> 0.0525 44 H12 3.5606 3.0997 -0.0161 H 1 <0> 0.3973 45 H13 4.9299 0.7860 0.8490 H 1 <0> 0.0877 46 H14 4.9126 0.7950 -0.9309 H 1 <0> 0.0851 47 H15 6.2408 2.3469 2.0828 H 1 <0> 0.1879 48 H16 10.8687 6.7372 -0.2118 H 1 <0> 0.4323 49 H17 9.2581 5.7176 -3.1350 H 1 <0> 0.4203 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 39 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 40 1 22 12 41 1 23 13 14 1 24 13 42 1 25 13 43 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 44 1 32 21 45 1 33 21 46 1 34 21 22 1 35 22 27 ar 36 22 23 ar 37 23 47 1 38 23 24 ar 39 24 25 ar 40 25 26 ar 41 25 32 1 42 26 28 1 43 26 27 ar 44 28 29 2 45 28 30 am 46 30 31 1 47 30 49 1 48 31 32 2 49 31 34 1 50 33 34 1 51 34 48 1 @MOLECULE ZINC27638911 56 56 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z)-15-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoic acid @ATOM 1 C1 4.2232 6.9373 -2.5706 C.3 1 <0> -0.1482 2 C2 4.2277 7.1093 -1.0503 C.3 1 <0> -0.1105 3 C3 2.8492 7.5020 -0.5851 C.2 1 <0> -0.1507 4 C4 2.2537 6.8112 0.3552 C.2 1 <0> -0.1681 5 C5 3.0045 5.7265 1.0835 C.3 1 <0> -0.1235 6 C6 2.8847 5.9483 2.5926 C.3 1 <0> -0.0039 7 H1 1.9252 6.4805 2.5147 H 1 <0> 0.1537 8 C7 3.4814 4.8867 3.5189 C.3 1 <0> -0.0048 9 H2 3.1385 4.3219 4.3984 H 1 <0> 0.1569 10 O1 4.0885 6.1666 3.3312 O.3 1 <0> -0.3272 11 C8 4.1572 3.6755 2.8729 C.3 1 <0> -0.1200 12 C9 4.5655 2.6974 3.9442 C.2 1 <0> -0.1753 13 C10 4.2067 1.4407 3.8551 C.2 1 <0> -0.1348 14 C11 3.5261 0.9381 2.6080 C.3 1 <0> -0.0852 15 C12 4.2689 -0.2617 2.0791 C.2 1 <0> -0.1670 16 C13 3.6252 -1.3771 1.8388 C.2 1 <0> -0.1397 17 C14 2.1211 -1.4127 1.9254 C.3 1 <0> -0.0842 18 C15 1.5575 -1.9759 0.6463 C.2 1 <0> -0.1722 19 C16 0.7272 -2.9883 0.6863 C.2 1 <0> -0.1352 20 C17 0.2102 -3.4869 2.0111 C.3 1 <0> -0.0907 21 C18 -1.2947 -3.5554 1.9695 C.2 1 <0> -0.1756 22 C19 -1.9063 -4.6852 2.2255 C.2 1 <0> -0.1394 23 C20 -1.1093 -5.9543 2.3844 C.3 1 <0> -0.0879 24 C21 -1.3359 -6.5270 3.7850 C.3 1 <0> -0.1529 25 C22 -0.5389 -7.7961 3.9438 C.2 1 <0> 0.4574 26 O2 0.1406 -8.2010 3.0305 O.co2 1 <0> -0.6420 27 O3 -0.5840 -8.4766 5.0999 O.co2 1 <0> -0.7779 28 H3 5.2295 6.6506 -2.9101 H 1 <0> 0.0565 29 H4 3.9321 7.8856 -3.0460 H 1 <0> 0.0544 30 H5 3.5048 6.1520 -2.8486 H 1 <0> 0.0557 31 H6 4.5188 6.1610 -0.5749 H 1 <0> 0.0768 32 H7 4.9461 7.8946 -0.7722 H 1 <0> 0.0694 33 H8 2.3430 8.3687 -1.0351 H 1 <0> 0.1123 34 H9 1.2055 7.0229 0.6132 H 1 <0> 0.1158 35 H10 2.5785 4.7467 0.8219 H 1 <0> 0.0874 36 H11 4.0647 5.7550 0.7917 H 1 <0> 0.0835 37 H12 3.4540 3.1890 2.1809 H 1 <0> 0.0944 38 H13 5.0482 4.0052 2.3185 H 1 <0> 0.0728 39 H14 5.1649 3.0388 4.8010 H 1 <0> 0.1140 40 H15 4.4022 0.7523 4.6905 H 1 <0> 0.1154 41 H16 2.4905 0.6530 2.8450 H 1 <0> 0.0884 42 H17 3.5227 1.7321 1.8467 H 1 <0> 0.0809 43 H18 5.3516 -0.2009 1.8948 H 1 <0> 0.1092 44 H19 4.1826 -2.2877 1.5738 H 1 <0> 0.1132 45 H20 1.8174 -2.0476 2.7708 H 1 <0> 0.0885 46 H21 1.7383 -0.3927 2.0769 H 1 <0> 0.0801 47 H22 1.8433 -1.5369 -0.3209 H 1 <0> 0.1068 48 H23 0.4073 -3.4745 -0.2471 H 1 <0> 0.1106 49 H24 0.6175 -4.4892 2.2099 H 1 <0> 0.0967 50 H25 0.5240 -2.7986 2.8097 H 1 <0> 0.0815 51 H26 -1.8796 -2.6567 1.7242 H 1 <0> 0.1035 52 H27 -3.0016 -4.7076 2.3245 H 1 <0> 0.1060 53 H28 -1.4338 -6.6877 1.6315 H 1 <0> 0.0714 54 H29 -0.0401 -5.7356 2.2463 H 1 <0> 0.0782 55 H30 -1.0114 -5.7936 4.5379 H 1 <0> 0.0627 56 H31 -2.4050 -6.7457 3.9232 H 1 <0> 0.0627 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 2 9 3 33 1 10 4 5 1 11 4 34 1 12 5 6 1 13 5 35 1 14 5 36 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC03981490 66 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6453 3.0200 -2.1184 C.3 1 <0> -0.1543 2 C2 0.9747 1.5406 -1.9090 C.3 1 <0> -0.1259 3 C3 1.2342 0.8791 -3.2640 C.3 1 <0> -0.1215 4 C4 1.5635 -0.6003 -3.0546 C.3 1 <0> -0.1144 5 C5 1.8231 -1.2617 -4.4095 C.3 1 <0> -0.1026 6 C6 2.1475 -2.7189 -4.2033 C.2 1 <0> -0.1582 7 C7 1.4879 -3.6368 -4.8654 C.2 1 <0> -0.1534 8 C8 0.5222 -3.2356 -5.9506 C.3 1 <0> -0.0834 9 C9 0.8663 -3.9645 -7.2239 C.2 1 <0> -0.1514 10 C10 -0.0571 -4.6399 -7.8620 C.2 1 <0> -0.1519 11 C11 -1.4947 -4.5556 -7.4178 C.3 1 <0> -0.0835 12 C12 -2.3604 -4.1684 -8.5889 C.2 1 <0> -0.1520 13 C13 -3.4010 -4.8991 -8.9041 C.2 1 <0> -0.1512 14 C14 -3.8363 -6.0212 -7.9973 C.3 1 <0> -0.0842 15 C15 -5.2963 -5.8582 -7.6615 C.2 1 <0> -0.1514 16 C16 -6.1304 -6.8470 -7.8682 C.2 1 <0> -0.1588 17 C17 -5.6088 -8.1980 -8.2850 C.3 1 <0> -0.1010 18 C18 -6.1669 -9.2713 -7.3483 C.3 1 <0> -0.1103 19 C19 -5.6374 -10.6430 -7.7715 C.3 1 <0> -0.1177 20 C20 -6.1955 -11.7163 -6.8348 C.3 1 <0> 0.0561 21 O1 -5.7009 -12.9974 -7.2301 O.3 1 <0> -0.3615 22 C21 -6.1646 -14.0761 -6.4155 C.3 1 <0> 0.0885 23 C22 -7.4667 -14.6308 -6.9965 C.3 1 <0> 0.0583 24 O2 -7.2085 -15.2086 -8.2777 O.3 1 <0> -0.5325 25 C23 -5.1080 -15.1822 -6.3842 C.3 1 <0> 0.0829 26 O3 -4.9579 -15.7347 -7.6935 O.3 1 <0> -0.5348 27 H1 1.4846 3.5132 -2.6087 H 1 <0> 0.0534 28 H2 -0.2437 3.1095 -2.7426 H 1 <0> 0.0534 29 H3 0.4604 3.4912 -1.1531 H 1 <0> 0.0535 30 H4 1.8637 1.4511 -1.2847 H 1 <0> 0.0606 31 H5 0.1353 1.0474 -1.4187 H 1 <0> 0.0605 32 H6 0.3451 0.9686 -3.8882 H 1 <0> 0.0610 33 H7 2.0735 1.3723 -3.7542 H 1 <0> 0.0614 34 H8 2.4526 -0.6897 -2.4303 H 1 <0> 0.0616 35 H9 0.7242 -1.0935 -2.5643 H 1 <0> 0.0619 36 H10 0.9340 -1.1722 -5.0338 H 1 <0> 0.0756 37 H11 2.6624 -0.7685 -4.8998 H 1 <0> 0.0688 38 H12 2.9237 -3.0063 -3.5096 H 1 <0> 0.1088 39 H13 1.6361 -4.6812 -4.6336 H 1 <0> 0.1085 40 H14 -0.4926 -3.4932 -5.6473 H 1 <0> 0.0828 41 H15 0.5897 -2.1606 -6.1177 H 1 <0> 0.0840 42 H16 1.8742 -3.9300 -7.6103 H 1 <0> 0.1097 43 H17 0.2118 -5.2572 -8.7064 H 1 <0> 0.1101 44 H18 -1.8140 -5.5248 -7.0346 H 1 <0> 0.0833 45 H19 -1.5889 -3.8055 -6.6326 H 1 <0> 0.0832 46 H20 -2.1230 -3.2885 -9.1684 H 1 <0> 0.1099 47 H21 -3.9470 -4.6972 -9.8138 H 1 <0> 0.1099 48 H22 -3.6838 -6.9756 -8.5013 H 1 <0> 0.0844 49 H23 -3.2476 -5.9965 -7.0803 H 1 <0> 0.0830 50 H24 -5.6550 -4.9261 -7.2504 H 1 <0> 0.1088 51 H25 -7.1917 -6.6940 -7.7398 H 1 <0> 0.1094 52 H26 -5.9227 -8.4090 -9.3073 H 1 <0> 0.0713 53 H27 -4.5201 -8.1995 -8.2316 H 1 <0> 0.0775 54 H28 -5.8530 -9.0603 -6.3260 H 1 <0> 0.0641 55 H29 -7.2556 -9.2698 -7.4017 H 1 <0> 0.0638 56 H30 -5.9513 -10.8540 -8.7938 H 1 <0> 0.0721 57 H31 -4.5487 -10.6445 -7.7181 H 1 <0> 0.0707 58 H32 -5.8816 -11.5053 -5.8125 H 1 <0> 0.0470 59 H33 -7.2842 -11.7148 -6.8882 H 1 <0> 0.0459 60 H34 -6.3433 -13.7156 -5.4024 H 1 <0> 0.0841 61 H35 -7.8670 -15.3932 -6.3282 H 1 <0> 0.0482 62 H36 -8.1909 -13.8230 -7.1015 H 1 <0> 0.0417 63 H37 -7.9913 -15.5811 -8.7062 H 1 <0> 0.3662 64 H38 -4.1561 -14.7663 -6.0540 H 1 <0> 0.0486 65 H39 -5.4217 -15.9648 -5.6933 H 1 <0> 0.0535 66 H40 -4.3023 -16.4435 -7.7485 H 1 <0> 0.3678 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 2 25 9 42 1 26 10 11 1 27 10 43 1 28 11 12 1 29 11 44 1 30 11 45 1 31 12 13 2 32 12 46 1 33 13 14 1 34 13 47 1 35 14 15 1 36 14 48 1 37 14 49 1 38 15 16 2 39 15 50 1 40 16 17 1 41 16 51 1 42 17 18 1 43 17 52 1 44 17 53 1 45 18 19 1 46 18 54 1 47 18 55 1 48 19 20 1 49 19 56 1 50 19 57 1 51 20 21 1 52 20 58 1 53 20 59 1 54 21 22 1 55 22 23 1 56 22 25 1 57 22 60 1 58 23 24 1 59 23 61 1 60 23 62 1 61 24 63 1 62 25 26 1 63 25 64 1 64 25 65 1 65 26 66 1 @MOLECULE ZINC27638917 56 56 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z)-15-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoic acid @ATOM 1 C1 -0.2144 -2.9605 1.5674 C.3 1 <0> -0.1507 2 C2 -0.8107 -1.8971 0.6431 C.3 1 <0> -0.1124 3 C3 -0.0920 -0.5892 0.8526 C.2 1 <0> -0.1491 4 C4 0.6216 -0.0715 -0.1163 C.2 1 <0> -0.1685 5 C5 0.8885 -0.8708 -1.3657 C.3 1 <0> -0.1226 6 C6 0.2089 -0.1951 -2.5583 C.3 1 <0> -0.0054 7 H1 -0.5865 0.2557 -1.9466 H 1 <0> 0.1541 8 C7 0.2872 -0.8973 -3.9154 C.3 1 <0> -0.0042 9 H2 0.5467 -1.9056 -4.2705 H 1 <0> 0.1579 10 O1 1.0419 0.2811 -3.6174 O.3 1 <0> -0.3285 11 C8 -0.9088 -0.7592 -4.8596 C.3 1 <0> -0.1211 12 C9 -0.6878 -1.6168 -6.0789 C.2 1 <0> -0.1758 13 C10 -1.5929 -2.4943 -6.4352 C.2 1 <0> -0.1352 14 C11 -2.9163 -2.5462 -5.7162 C.3 1 <0> -0.0852 15 C12 -4.0364 -2.5368 -6.7244 C.2 1 <0> -0.1664 16 C13 -4.9611 -3.4639 -6.6847 C.2 1 <0> -0.1406 17 C14 -5.0052 -4.4354 -5.5335 C.3 1 <0> -0.0848 18 C15 -6.3855 -4.4353 -4.9288 C.2 1 <0> -0.1700 19 C16 -7.0338 -5.5634 -4.7761 C.2 1 <0> -0.1353 20 C17 -6.3387 -6.8739 -5.0419 C.3 1 <0> -0.0880 21 C18 -6.4925 -7.7760 -3.8446 C.2 1 <0> -0.1767 22 C19 -6.9758 -8.9846 -3.9930 C.2 1 <0> -0.1394 23 C20 -7.2287 -9.5306 -5.3746 C.3 1 <0> -0.0859 24 C21 -6.5186 -10.8770 -5.5287 C.3 1 <0> -0.1517 25 C22 -6.7715 -11.4231 -6.9104 C.2 1 <0> 0.4579 26 O2 -7.4501 -10.7994 -7.6916 O.co2 1 <0> -0.6419 27 O3 -6.2429 -12.6024 -7.2731 O.co2 1 <0> -0.7777 28 H3 -0.7390 -3.9151 1.4144 H 1 <0> 0.0581 29 H4 -0.3293 -2.6426 2.6142 H 1 <0> 0.0544 30 H5 0.8538 -3.0883 1.3381 H 1 <0> 0.0544 31 H6 -0.6958 -2.2150 -0.4037 H 1 <0> 0.0789 32 H7 -1.8789 -1.7693 0.8723 H 1 <0> 0.0739 33 H8 -0.1666 -0.0692 1.8191 H 1 <0> 0.1122 34 H9 1.0261 0.9467 -0.0180 H 1 <0> 0.1120 35 H10 1.9729 -0.9231 -1.5429 H 1 <0> 0.0763 36 H11 0.4876 -1.8878 -1.2430 H 1 <0> 0.0954 37 H12 -1.8235 -1.0853 -4.3428 H 1 <0> 0.0946 38 H13 -1.0153 0.2921 -5.1651 H 1 <0> 0.0737 39 H14 0.2334 -1.5060 -6.6697 H 1 <0> 0.1137 40 H15 -1.3869 -3.1933 -7.2592 H 1 <0> 0.1153 41 H16 -2.9714 -3.4660 -5.1155 H 1 <0> 0.0889 42 H17 -3.0096 -1.6711 -5.0562 H 1 <0> 0.0819 43 H18 -4.0775 -1.7515 -7.4936 H 1 <0> 0.1095 44 H19 -5.7054 -3.5333 -7.4917 H 1 <0> 0.1128 45 H20 -4.7640 -5.4453 -5.8966 H 1 <0> 0.0888 46 H21 -4.2710 -4.1347 -4.7716 H 1 <0> 0.0805 47 H22 -6.8487 -3.4880 -4.6156 H 1 <0> 0.1073 48 H23 -8.0855 -5.5541 -4.4539 H 1 <0> 0.1102 49 H24 -6.7876 -7.3549 -5.9235 H 1 <0> 0.0940 50 H25 -5.2702 -6.6910 -5.2283 H 1 <0> 0.0794 51 H26 -6.1990 -7.4198 -2.8461 H 1 <0> 0.1035 52 H27 -7.1970 -9.6009 -3.1091 H 1 <0> 0.1058 53 H28 -8.3101 -9.6673 -5.5225 H 1 <0> 0.0691 54 H29 -6.8425 -8.8244 -6.1243 H 1 <0> 0.0766 55 H30 -5.4372 -10.7402 -5.3807 H 1 <0> 0.0630 56 H31 -6.9048 -11.5832 -4.7789 H 1 <0> 0.0628 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 2 9 3 33 1 10 4 5 1 11 4 34 1 12 5 6 1 13 5 35 1 14 5 36 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC27638922 56 56 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoic acid @ATOM 1 C1 2.3170 -1.5860 8.7524 C.3 1 <0> -0.1490 2 C2 2.5075 -1.3898 7.2471 C.3 1 <0> -0.1139 3 C3 1.9604 -2.5859 6.5115 C.2 1 <0> -0.1490 4 C4 0.9874 -2.4349 5.6475 C.2 1 <0> -0.1693 5 C5 0.2942 -1.1029 5.5186 C.3 1 <0> -0.1257 6 C6 0.3847 -0.6190 4.0700 C.3 1 <0> -0.0065 7 H1 0.4638 -1.6349 3.6557 H 1 <0> 0.1528 8 C7 -0.3606 0.6648 3.6994 C.3 1 <0> -0.0032 9 H2 -1.1481 1.2818 4.1567 H 1 <0> 0.1557 10 O1 1.0623 0.6142 3.8210 O.3 1 <0> -0.3236 11 C8 -0.9527 0.7644 2.2921 C.3 1 <0> -0.1223 12 C9 -1.7437 2.0412 2.1691 C.2 1 <0> -0.1776 13 C10 -1.5080 2.8648 1.1780 C.2 1 <0> -0.1334 14 C11 -0.5648 2.4639 0.0732 C.3 1 <0> -0.0854 15 C12 -1.2537 2.6226 -1.2577 C.2 1 <0> -0.1655 16 C13 -0.6822 3.3133 -2.2129 C.2 1 <0> -0.1407 17 C14 0.7384 3.7897 -2.0517 C.3 1 <0> -0.0854 18 C15 1.5485 3.3687 -3.2507 C.2 1 <0> -0.1690 19 C16 2.2384 4.2586 -3.9203 C.2 1 <0> -0.1359 20 C17 2.3639 5.6656 -3.3953 C.3 1 <0> -0.0876 21 C18 3.8201 6.0471 -3.3237 C.2 1 <0> -0.1764 22 C19 4.2383 7.1463 -3.9007 C.2 1 <0> -0.1400 23 C20 3.2438 8.1161 -4.4848 C.3 1 <0> -0.0854 24 C21 3.5004 9.5136 -3.9173 C.3 1 <0> -0.1517 25 C22 2.5058 10.4835 -4.5014 C.2 1 <0> 0.4581 26 O2 1.6768 10.0967 -5.2906 O.co2 1 <0> -0.6419 27 O3 2.5410 11.7771 -4.1448 O.co2 1 <0> -0.7779 28 H3 2.7163 -0.7130 9.2894 H 1 <0> 0.0560 29 H4 2.8524 -2.4912 9.0748 H 1 <0> 0.0541 30 H5 1.2453 -1.6949 8.9752 H 1 <0> 0.0542 31 H6 1.9721 -0.4846 6.9247 H 1 <0> 0.0807 32 H7 3.5792 -1.2809 7.0242 H 1 <0> 0.0725 33 H8 2.3782 -3.5858 6.7001 H 1 <0> 0.1118 34 H9 0.6764 -3.2803 5.0161 H 1 <0> 0.1147 35 H10 -0.7627 -1.2105 5.8039 H 1 <0> 0.0889 36 H11 0.7801 -0.3711 6.1807 H 1 <0> 0.0858 37 H12 -0.1395 0.7640 1.5513 H 1 <0> 0.0842 38 H13 -1.6142 -0.0956 2.1109 H 1 <0> 0.0856 39 H14 -2.5190 2.2816 2.9115 H 1 <0> 0.1149 40 H15 -1.9986 3.8490 1.1522 H 1 <0> 0.1148 41 H16 0.3282 3.1055 0.1027 H 1 <0> 0.0870 42 H17 -0.2665 1.4138 0.2088 H 1 <0> 0.0820 43 H18 -2.2365 2.1584 -1.4271 H 1 <0> 0.1095 44 H19 -1.2392 3.5455 -3.1326 H 1 <0> 0.1129 45 H20 0.7501 4.8865 -1.9680 H 1 <0> 0.0888 46 H21 1.1723 3.3480 -1.1425 H 1 <0> 0.0802 47 H22 1.5605 2.3142 -3.5636 H 1 <0> 0.1073 48 H23 2.7261 3.9788 -4.8658 H 1 <0> 0.1103 49 H24 1.8365 6.3568 -4.0692 H 1 <0> 0.0935 50 H25 1.9200 5.7230 -2.3905 H 1 <0> 0.0794 51 H26 4.5318 5.4026 -2.7870 H 1 <0> 0.1036 52 H27 5.3155 7.3614 -3.9589 H 1 <0> 0.1058 53 H28 3.3533 8.1390 -5.5791 H 1 <0> 0.0690 54 H29 2.2239 7.7964 -4.2250 H 1 <0> 0.0762 55 H30 3.3910 9.4907 -2.8230 H 1 <0> 0.0631 56 H31 4.5203 9.8333 -4.1772 H 1 <0> 0.0629 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 2 9 3 33 1 10 4 5 1 11 4 34 1 12 5 6 1 13 5 35 1 14 5 36 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC27638928 56 56 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z)-15-[(2S,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoic acid @ATOM 1 C1 -9.6343 3.1627 -3.3426 C.3 1 <0> -0.1509 2 C2 -9.9512 2.5981 -1.9563 C.3 1 <0> -0.1119 3 C3 -10.4874 1.1966 -2.0953 C.2 1 <0> -0.1521 4 C4 -9.8495 0.1937 -1.5445 C.2 1 <0> -0.1655 5 C5 -8.4821 0.4067 -0.9479 C.3 1 <0> -0.1238 6 C6 -8.5041 0.0145 0.5308 C.3 1 <0> -0.0083 7 H1 -9.5781 0.2215 0.6479 H 1 <0> 0.1528 8 C7 -7.2395 0.2667 1.3542 C.3 1 <0> -0.0029 9 H2 -7.0066 0.7344 2.3222 H 1 <0> 0.1550 10 O1 -7.6416 -1.0442 0.9518 O.3 1 <0> -0.3242 11 C8 -6.0389 0.8939 0.6428 C.3 1 <0> -0.1211 12 C9 -4.9489 1.1708 1.6459 C.2 1 <0> -0.1769 13 C10 -3.7250 0.7669 1.4116 C.2 1 <0> -0.1334 14 C11 -3.3760 0.1529 0.0803 C.3 1 <0> -0.0861 15 C12 -2.2016 0.8838 -0.5176 C.2 1 <0> -0.1656 16 C13 -1.1386 0.2176 -0.8949 C.2 1 <0> -0.1402 17 C14 -1.1434 -1.2891 -0.8643 C.3 1 <0> -0.0858 18 C15 -0.6656 -1.8200 -2.1913 C.2 1 <0> -0.1697 19 C16 0.3203 -2.6814 -2.2355 C.2 1 <0> -0.1357 20 C17 0.8660 -3.2683 -0.9592 C.3 1 <0> -0.0877 21 C18 0.8578 -4.7723 -1.0542 C.2 1 <0> -0.1765 22 C19 1.9525 -5.4498 -0.8116 C.2 1 <0> -0.1399 23 C20 3.1717 -4.7449 -0.2754 C.3 1 <0> -0.0854 24 C21 3.6600 -5.4589 0.9866 C.3 1 <0> -0.1518 25 C22 4.8793 -4.7540 1.5227 C.2 1 <0> 0.4581 26 O2 5.3132 -3.7803 0.9538 O.co2 1 <0> -0.6421 27 O3 5.4833 -5.2077 2.6322 O.co2 1 <0> -0.7778 28 H3 -9.2429 4.1857 -3.2412 H 1 <0> 0.0563 29 H4 -10.5512 3.1795 -3.9500 H 1 <0> 0.0546 30 H5 -8.8810 2.5288 -3.8332 H 1 <0> 0.0552 31 H6 -9.0343 2.5813 -1.3489 H 1 <0> 0.0789 32 H7 -10.7045 3.2319 -1.4656 H 1 <0> 0.0730 33 H8 -11.4144 1.0157 -2.6592 H 1 <0> 0.1125 34 H9 -10.3119 -0.8040 -1.5174 H 1 <0> 0.1134 35 H10 -7.7484 -0.2154 -1.4814 H 1 <0> 0.0778 36 H11 -8.2019 1.4662 -1.0421 H 1 <0> 0.0954 37 H12 -5.6638 0.2003 -0.1242 H 1 <0> 0.0840 38 H13 -6.3464 1.8363 0.1660 H 1 <0> 0.0848 39 H14 -5.1811 1.7121 2.5749 H 1 <0> 0.1155 40 H15 -2.9520 0.8759 2.1866 H 1 <0> 0.1153 41 H16 -3.1151 -0.9063 0.2221 H 1 <0> 0.0877 42 H17 -4.2394 0.2303 -0.5968 H 1 <0> 0.0811 43 H18 -2.2369 1.9767 -0.6372 H 1 <0> 0.1094 44 H19 -0.2425 0.7580 -1.2340 H 1 <0> 0.1130 45 H20 -0.4741 -1.6417 -0.0658 H 1 <0> 0.0897 46 H21 -2.1650 -1.6487 -0.6718 H 1 <0> 0.0806 47 H22 -1.1447 -1.4842 -3.1228 H 1 <0> 0.1072 48 H23 0.7499 -2.9764 -3.2042 H 1 <0> 0.1102 49 H24 1.8967 -2.9162 -0.8050 H 1 <0> 0.0936 50 H25 0.2396 -2.9509 -0.1125 H 1 <0> 0.0795 51 H26 -0.0672 -5.3012 -1.3272 H 1 <0> 0.1035 52 H27 1.9817 -6.5333 -0.9993 H 1 <0> 0.1059 53 H28 3.9669 -4.7585 -1.0353 H 1 <0> 0.0691 54 H29 2.9155 -3.7033 -0.0315 H 1 <0> 0.0761 55 H30 2.8648 -5.4452 1.7465 H 1 <0> 0.0631 56 H31 3.9162 -6.5005 0.7427 H 1 <0> 0.0629 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 2 9 3 33 1 10 4 5 1 11 4 34 1 12 5 6 1 13 5 35 1 14 5 36 1 15 6 7 1 16 6 10 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 11 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC00901022 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1104 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1121 3 C3 0.0057 -0.6889 -1.1980 C.ar 1 <0> -0.1070 4 C4 0.0240 -2.0712 -1.2062 C.ar 1 <0> -0.1251 5 C5 0.0391 -2.7720 -0.0142 C.ar 1 <0> -0.1105 6 C6 0.0359 -2.0920 1.1881 C.ar 1 <0> -0.1423 7 C7 0.0230 -0.7046 1.1991 C.ar 1 <0> 0.1004 8 O1 0.0255 -0.0332 2.3806 O.3 1 <0> -0.4963 9 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0725 10 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0665 11 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0674 12 H4 -0.0060 -0.1439 -2.1303 H 1 <0> 0.1268 13 H5 0.0261 -2.6047 -2.1453 H 1 <0> 0.1258 14 H6 0.0529 -3.8519 -0.0233 H 1 <0> 0.1269 15 H7 0.0477 -2.6398 2.1188 H 1 <0> 0.1286 16 H8 -0.8570 0.1494 2.7312 H 1 <0> 0.3888 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 15 1 15 7 8 1 16 8 16 1 @MOLECULE ZINC00057060 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1753 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5080 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5457 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7345 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1215 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0516 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.1794 8 C6 -2.6385 -4.9886 -1.0753 C.2 1 <0> 0.0724 9 N2 -2.5847 -6.3015 -0.6946 N.pl3 1 <0> -0.5943 10 H1 -2.6290 -7.0593 -1.2986 H 1 <0> 0.4174 11 C7 -2.4577 -6.3869 0.6759 C.ar 1 <0> 0.0645 12 C8 -2.4252 -5.0710 1.1714 C.ar 1 <0> -0.0603 13 C9 -2.2964 -4.8447 2.5432 C.ar 1 <0> -0.1120 14 C10 -2.1981 -5.9187 3.4055 C.ar 1 <0> 0.1023 15 C11 -2.2271 -7.2201 2.9116 C.ar 1 <0> -0.1777 16 C12 -2.3616 -7.4550 1.5612 C.ar 1 <0> -0.0891 17 O2 -2.0719 -5.7044 4.7424 O.3 1 <0> -0.3189 18 C13 -1.9750 -6.8594 5.5783 C.3 1 <0> 0.0281 19 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0921 20 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0879 21 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0882 22 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.4011 23 H6 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0668 24 H7 -0.6088 -2.5197 0.8844 H 1 <0> 0.0689 25 H8 -3.0815 -2.3367 0.9090 H 1 <0> 0.0774 26 H9 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0766 27 H10 -2.7373 -4.6419 -2.0933 H 1 <0> 0.1719 28 H11 -2.2733 -3.8356 2.9275 H 1 <0> 0.1295 29 H12 -2.1492 -8.0532 3.5943 H 1 <0> 0.1322 30 H13 -2.3815 -8.4686 1.1887 H 1 <0> 0.1243 31 H14 -1.8789 -6.5481 6.6184 H 1 <0> 0.0994 32 H15 -2.8719 -7.4679 5.4625 H 1 <0> 0.0541 33 H16 -1.1004 -7.4432 5.2914 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 22 1 9 5 6 1 10 5 23 1 11 5 24 1 12 6 7 1 13 6 25 1 14 6 26 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 27 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 28 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 29 1 30 16 30 1 31 17 18 1 32 18 31 1 33 18 32 1 34 18 33 1 @MOLECULE ZINC05732869 36 40 0 0 0 SMALL USER_CHARGES hydroxy-methoxy-BLAHone @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0131 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2745 3 C2 0.6048 -0.6061 -1.0539 C.ar 1 <0> 0.2530 4 C3 1.1595 0.1571 -2.0619 C.ar 1 <0> -0.2590 5 C4 1.7869 -0.4556 -3.1492 C.ar 1 <0> 0.2108 6 C5 1.8355 -1.8411 -3.2196 C.ar 1 <0> -0.2354 7 C6 1.2832 -2.6275 -2.2234 C.ar 1 <0> 0.2564 8 C7 0.6609 -2.0040 -1.1274 C.ar 1 <0> -0.2852 9 C8 0.0740 -2.8433 -0.0698 C.2 1 <0> 0.4431 10 O2 -0.4699 -2.3551 0.9045 O.2 1 <0> -0.4187 11 C9 0.1770 -4.3043 -0.2470 C.ar 1 <0> -0.2700 12 C10 -0.3591 -5.1820 0.7028 C.ar 1 <0> 0.2485 13 C11 -0.2516 -6.5488 0.5053 C.ar 1 <0> -0.2525 14 C12 0.3824 -7.0388 -0.6233 C.ar 1 <0> -0.0136 15 C13 0.9149 -6.1806 -1.5635 C.ar 1 <0> -0.1898 16 C14 0.8212 -4.8045 -1.3890 C.ar 1 <0> 0.1969 17 O3 1.3454 -3.9724 -2.3122 O.3 1 <0> -0.2188 18 O4 -0.9795 -4.6976 1.8079 O.3 1 <0> -0.4739 19 C15 2.5465 -2.2042 -4.5087 C.3 1 <0> -0.0407 20 H1 3.5087 -2.7018 -4.3173 H 1 <0> 0.1327 21 C16 1.6224 -3.0588 -5.3577 C.2 1 <0> -0.2690 22 C17 0.9485 -2.2516 -6.1471 C.2 1 <0> 0.0308 23 O5 1.2528 -0.9459 -5.9748 O.3 1 <0> -0.3230 24 C18 2.5098 -0.8481 -5.2814 C.3 1 <0> 0.2368 25 H2 3.3148 -0.5505 -5.9695 H 1 <0> 0.1800 26 O6 2.3987 0.1135 -4.2226 O.3 1 <0> -0.2792 27 H3 -0.5322 1.7795 0.9149 H 1 <0> 0.1111 28 H4 -0.5493 1.7892 -0.8813 H 1 <0> 0.0637 29 H5 1.0147 1.8055 0.0021 H 1 <0> 0.0640 30 H6 1.1116 1.2347 -2.0072 H 1 <0> 0.1504 31 H7 -0.6633 -7.2329 1.2326 H 1 <0> 0.1399 32 H8 0.4610 -8.1059 -0.7700 H 1 <0> 0.1425 33 H9 1.4068 -6.5795 -2.4383 H 1 <0> 0.1435 34 H10 -1.3992 -5.3911 2.5515 H 1 <0> 0.4385 35 H11 1.4508 -4.1443 -5.4051 H 1 <0> 0.1590 36 H12 0.2187 -2.6624 -6.8603 H 1 <0> 0.1888 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 17 1 15 7 8 ar 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 31 1 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC02561116 23 22 0 0 0 SMALL USER_CHARGES 2,6-diaminohex-4-enoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1149 2 C2 0.8348 -0.5015 1.1553 C.2 1 <0> -0.0942 3 C3 0.3229 -1.3451 2.0170 C.2 1 <0> -0.2395 4 C4 1.1557 -1.8425 3.1703 C.3 1 <0> 0.0343 5 C5 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0138 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1446 7 C6 -0.7475 2.0250 -1.2105 C.2 1 <0> 0.4510 8 O1 -1.8987 2.3816 -1.1231 O.co2 1 <0> -0.6079 9 H2 -1.0158 -0.3818 0.0993 H 1 <0> 0.0975 10 H3 0.4324 -0.3564 -0.9354 H 1 <0> 0.1382 11 H4 1.8536 -0.1625 1.2715 H 1 <0> 0.1363 12 H5 -0.6959 -1.6841 1.9008 H 1 <0> 0.1416 13 H6 1.3185 -2.9152 3.0648 H 1 <0> 0.1427 14 H7 2.1165 -1.3278 3.1733 H 1 <0> 0.1380 15 H8 0.9917 -1.9002 5.2216 H 1 <0> 0.4442 16 H9 0.2333 -0.5951 4.5235 H 1 <0> 0.4329 17 H10 -0.6770 3.0062 1.2806 H 1 <0> 0.4415 18 H11 -1.6570 1.6629 1.2496 H 1 <0> 0.4360 19 N1 0.4324 -1.5896 4.4289 N.4 1 <0> -0.6457 20 H12 -0.4531 -2.1092 4.4196 H 1 <0> 0.4423 21 O2 -0.1179 2.0734 -2.3949 O.co2 1 <0> -0.6885 22 N2 -0.6919 1.9886 1.2368 N.4 1 <0> -0.6257 23 H13 -0.1999 1.6108 2.0549 H 1 <0> 0.4091 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 12 1 9 4 13 1 10 4 14 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 22 1 15 7 8 2 16 7 21 1 17 15 19 1 18 16 19 1 19 17 22 1 20 18 22 1 21 19 20 1 22 22 23 1 @MOLECULE ZINC04899800 23 22 0 0 0 SMALL USER_CHARGES 2,6-diaminohex-4-enoic acid @ATOM 1 C1 -2.4506 0.9442 0.0188 C.3 1 <0> -0.1105 2 C2 -1.1558 1.7153 0.0169 C.2 1 <0> -0.1033 3 C3 -0.0126 1.0758 0.0080 C.2 1 <0> -0.2178 4 C4 1.2821 1.8470 -0.0003 C.3 1 <0> 0.0360 5 C5 -3.3065 1.3876 1.2069 C.3 1 <0> -0.0121 6 H1 -2.7341 1.2782 2.1280 H 1 <0> 0.1391 7 C6 -4.5452 0.5324 1.2807 C.2 1 <0> 0.4481 8 O1 -5.5939 0.9496 0.8494 O.co2 1 <0> -0.6045 9 H2 -2.9894 1.1364 -0.9090 H 1 <0> 0.1084 10 H3 -2.2385 -0.1218 0.1016 H 1 <0> 0.1240 11 H4 -1.1705 2.7952 0.0228 H 1 <0> 0.1216 12 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1451 13 H6 1.8076 1.6648 -0.9377 H 1 <0> 0.1414 14 H7 1.0713 2.9120 0.0970 H 1 <0> 0.1338 15 H8 2.9948 1.9118 1.1404 H 1 <0> 0.4422 16 H9 1.6299 1.5076 2.0003 H 1 <0> 0.4378 17 H10 -2.8822 3.3958 1.0467 H 1 <0> 0.4141 18 H11 -4.2246 2.9221 0.1868 H 1 <0> 0.4389 19 N1 2.1234 1.3847 1.1177 N.4 1 <0> -0.6459 20 H12 2.3376 0.3887 0.9896 H 1 <0> 0.4435 21 O2 -4.4834 -0.6928 1.8255 O.co2 1 <0> -0.6948 22 N2 -3.7067 2.7976 1.0551 N.4 1 <0> -0.6286 23 H13 -4.3066 3.0651 1.8443 H 1 <0> 0.4435 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 12 1 9 4 13 1 10 4 14 1 11 4 19 1 12 5 6 1 13 5 7 1 14 5 22 1 15 7 8 2 16 7 21 1 17 15 19 1 18 16 19 1 19 17 22 1 20 18 22 1 21 19 20 1 22 22 23 1 @MOLECULE ZINC02504956 20 20 0 0 0 SMALL USER_CHARGES 3-(2,3-dihydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 -0.1093 5.6387 0.0330 C.ar 1 <0> -0.1093 2 C2 -0.0959 4.2613 0.0201 C.ar 1 <0> -0.1129 3 C3 1.1237 3.5738 0.0105 C.ar 1 <0> -0.0453 4 C4 2.3265 4.2957 0.0029 C.ar 1 <0> 0.0829 5 C5 2.2943 5.6856 0.0107 C.ar 1 <0> 0.0771 6 C6 1.0790 6.3506 0.0260 C.ar 1 <0> -0.1442 7 O1 3.4561 6.3927 0.0039 O.3 1 <0> -0.4897 8 O2 3.5157 3.6406 -0.0116 O.3 1 <0> -0.4808 9 C7 1.1436 2.1048 0.0024 C.2 1 <0> -0.1146 10 C8 -0.0171 1.4134 0.0098 C.2 1 <0> -0.1352 11 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4683 12 O3 1.0637 -0.5979 -0.0113 O.co2 1 <0> -0.6345 13 H1 -1.0515 6.1664 0.0445 H 1 <0> 0.1287 14 H2 -1.0258 3.7120 0.0211 H 1 <0> 0.1357 15 H3 1.0579 7.4304 0.0320 H 1 <0> 0.1283 16 H4 3.7839 6.6019 -0.8814 H 1 <0> 0.3828 17 H5 3.8519 3.4553 -0.8991 H 1 <0> 0.3851 18 H6 2.0861 1.5776 -0.0094 H 1 <0> 0.1339 19 H7 -0.9597 1.9407 0.0171 H 1 <0> 0.1075 20 O4 -1.1572 -0.6946 0.0094 O.co2 1 <0> -0.7638 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 16 1 14 8 17 1 15 9 10 2 16 9 18 1 17 10 11 1 18 10 19 1 19 11 12 2 20 11 20 1 @MOLECULE ZINC00391113 19 18 0 0 0 SMALL USER_CHARGES 4-methylpentanoic acid @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1464 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1016 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1435 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0936 5 C5 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1585 6 C6 -0.7691 1.4573 3.7432 C.2 1 <0> 0.4567 7 O1 -1.7075 2.2124 3.6477 O.co2 1 <0> -0.6430 8 H1 1.4079 2.7053 0.0031 H 1 <0> 0.0514 9 H2 1.9499 1.2543 0.8802 H 1 <0> 0.0581 10 H3 1.9329 1.2639 -0.8996 H 1 <0> 0.0451 11 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0637 12 H5 -0.2425 1.2411 -2.1283 H 1 <0> 0.0464 13 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0516 14 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0519 15 H8 -0.6662 2.6662 1.3180 H 1 <0> 0.0589 16 H9 -1.7755 1.2768 1.2315 H 1 <0> 0.0584 17 H10 -0.1264 -0.1157 2.4522 H 1 <0> 0.0605 18 H11 0.9829 1.2737 2.5386 H 1 <0> 0.0641 19 O2 -0.3549 1.0513 4.9537 O.co2 1 <0> -0.7804 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 2 18 6 19 1 @MOLECULE ZINC03869375 44 44 0 0 0 SMALL USER_CHARGES 4-[3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino-2-amino-4-oxo-butanoic acid @ATOM 1 C1 2.9661 -2.7276 -0.9762 C.3 1 <0> -0.1682 2 C2 2.7524 -1.3029 -1.4187 C.2 1 <0> 0.5186 3 O1 2.8516 -1.0109 -2.5917 O.2 1 <0> -0.5320 4 N1 2.4510 -0.3534 -0.5110 N.am 1 <0> -0.7042 5 C3 2.2432 1.0316 -0.9412 C.3 1 <0> 0.1207 6 H1 1.8273 1.0426 -1.9486 H 1 <0> 0.1128 7 C4 3.5816 1.7766 -0.9315 C.3 1 <0> 0.1021 8 H2 3.4359 2.7924 -1.2989 H 1 <0> 0.0796 9 C5 4.1180 1.8222 0.5025 C.3 1 <0> 0.0471 10 H3 5.0428 2.3986 0.5273 H 1 <0> 0.0750 11 C6 3.0769 2.4862 1.4075 C.3 1 <0> 0.0699 12 H4 2.9149 3.5138 1.0821 H 1 <0> 0.0806 13 O2 1.8476 1.7618 1.3285 O.3 1 <0> -0.3721 14 C7 1.2747 1.7259 0.0198 C.3 1 <0> 0.3060 15 H5 1.0889 2.7436 -0.3237 H 1 <0> 0.1080 16 N2 0.0112 0.9855 0.0598 N.am 1 <0> -0.6975 17 C8 -1.1597 1.6520 0.0940 C.2 1 <0> 0.5250 18 O3 -1.1673 2.8648 0.0967 O.2 1 <0> -0.5484 19 C9 -2.4596 0.8903 0.1288 C.3 1 <0> -0.1495 20 C10 -3.6282 1.8772 0.1636 C.3 1 <0> 0.0021 21 H6 -3.5492 2.5637 -0.6794 H 1 <0> 0.1461 22 C11 -4.9281 1.1198 0.0746 C.2 1 <0> 0.4546 23 O4 -5.5701 0.9021 1.0747 O.co2 1 <0> -0.6119 24 C12 3.5797 2.4819 2.8526 C.3 1 <0> 0.0823 25 O5 2.6626 3.2025 3.6782 O.3 1 <0> -0.5627 26 O6 4.3713 0.4928 0.9615 O.3 1 <0> -0.5337 27 O7 4.5164 1.0945 -1.7700 O.3 1 <0> -0.5266 28 H7 2.8363 -2.7959 0.1039 H 1 <0> 0.0726 29 H8 2.2413 -3.3742 -1.4709 H 1 <0> 0.0922 30 H9 3.9751 -3.0430 -1.2417 H 1 <0> 0.0936 31 H10 2.3716 -0.5869 0.4271 H 1 <0> 0.4046 32 H11 0.0173 0.0155 0.0576 H 1 <0> 0.4136 33 H12 -2.5383 0.2651 -0.7606 H 1 <0> 0.1462 34 H13 -2.4884 0.2614 1.0187 H 1 <0> 0.1193 35 H14 -3.6613 2.0232 2.2169 H 1 <0> 0.4300 36 H15 -2.7567 3.2045 1.4739 H 1 <0> 0.4273 37 H16 3.6574 1.4541 3.2071 H 1 <0> 0.0595 38 H17 4.5597 2.9568 2.8977 H 1 <0> 0.0665 39 H18 2.9185 3.2407 4.6099 H 1 <0> 0.3857 40 H19 4.7096 0.4468 1.8662 H 1 <0> 0.3730 41 H20 5.3889 1.5099 -1.8055 H 1 <0> 0.3774 42 O8 -5.3726 0.6872 -1.1158 O.co2 1 <0> -0.6973 43 N3 -3.6105 2.6518 1.4169 N.4 1 <0> -0.6252 44 H21 -4.4200 3.2831 1.4350 H 1 <0> 0.4374 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 31 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 27 1 15 9 10 1 16 9 11 1 17 9 26 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 am 25 16 32 1 26 17 18 2 27 17 19 1 28 19 20 1 29 19 33 1 30 19 34 1 31 20 21 1 32 20 22 1 33 20 43 1 34 22 23 2 35 22 42 1 36 24 25 1 37 24 37 1 38 24 38 1 39 25 39 1 40 26 40 1 41 27 41 1 42 35 43 1 43 36 43 1 44 43 44 1 @MOLECULE ZINC03869376 44 44 0 0 0 SMALL USER_CHARGES 4-[3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino-2-amino-4-oxo-butanoic acid @ATOM 1 C1 1.5340 2.7765 4.1215 C.3 1 <0> -0.1729 2 C2 2.0493 2.8069 2.7057 C.2 1 <0> 0.5198 3 O1 1.6845 3.6793 1.9462 O.2 1 <0> -0.5437 4 N1 2.9155 1.8646 2.2833 N.am 1 <0> -0.7168 5 C3 3.4163 1.8942 0.9069 C.3 1 <0> 0.1179 6 H1 3.5359 2.9287 0.5850 H 1 <0> 0.1200 7 C4 4.7676 1.1760 0.8384 C.3 1 <0> 0.1122 8 H2 4.6581 0.1569 1.2093 H 1 <0> 0.0806 9 C5 5.2438 1.1452 -0.6171 C.3 1 <0> 0.0470 10 H3 6.1780 0.5876 -0.6830 H 1 <0> 0.0819 11 C6 4.1789 0.4631 -1.4799 C.3 1 <0> 0.0673 12 H4 4.0512 -0.5684 -1.1518 H 1 <0> 0.0812 13 O2 2.9397 1.1623 -1.3465 O.3 1 <0> -0.3683 14 C7 2.4220 1.1832 -0.0147 C.3 1 <0> 0.3035 15 H5 2.2712 0.1611 0.3327 H 1 <0> 0.0955 16 N2 1.1435 1.8983 0.0013 N.am 1 <0> -0.6881 17 C8 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5232 18 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5583 19 C9 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1527 20 C10 -2.4789 0.9344 0.0189 C.3 1 <0> 0.0043 21 H6 -2.3587 0.2472 0.8564 H 1 <0> 0.1440 22 C11 -3.7899 1.6653 0.1529 C.2 1 <0> 0.4580 23 O4 -4.4685 1.8730 -0.8250 O.co2 1 <0> -0.6116 24 C12 4.6203 0.4817 -2.9448 C.3 1 <0> 0.0811 25 O5 3.6844 -0.2558 -3.7336 O.3 1 <0> -0.5623 26 O6 5.4500 2.4812 -1.0805 O.3 1 <0> -0.5375 27 O7 5.7221 1.8761 1.6389 O.3 1 <0> -0.5394 28 H7 1.9696 1.9275 4.6485 H 1 <0> 0.0763 29 H8 1.8115 3.7003 4.6290 H 1 <0> 0.0998 30 H9 0.4484 2.6795 4.1111 H 1 <0> 0.1000 31 H10 3.2072 1.1669 2.8907 H 1 <0> 0.4046 32 H11 1.1304 2.8682 0.0067 H 1 <0> 0.4230 33 H12 -1.3916 2.5653 0.9126 H 1 <0> 0.1453 34 H13 -1.4000 2.5749 -0.8673 H 1 <0> 0.1184 35 H14 -3.1758 -0.5391 -1.2387 H 1 <0> 0.4333 36 H15 -2.5762 0.7935 -2.0327 H 1 <0> 0.4299 37 H16 4.6617 1.5117 -3.2987 H 1 <0> 0.0609 38 H17 5.6072 0.0273 -3.0326 H 1 <0> 0.0677 39 H18 3.9017 -0.2863 -4.6754 H 1 <0> 0.3861 40 H19 5.7529 2.5372 -1.9971 H 1 <0> 0.3799 41 H20 6.6023 1.4756 1.6417 H 1 <0> 0.3851 42 O8 -4.2038 2.0856 1.3586 O.co2 1 <0> -0.6985 43 N3 -2.4430 0.1685 -1.2394 N.4 1 <0> -0.6261 44 H21 -1.5306 -0.2942 -1.3270 H 1 <0> 0.4283 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 31 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 27 1 15 9 10 1 16 9 11 1 17 9 26 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 am 25 16 32 1 26 17 18 2 27 17 19 1 28 19 20 1 29 19 33 1 30 19 34 1 31 20 21 1 32 20 22 1 33 20 43 1 34 22 23 2 35 22 42 1 36 24 25 1 37 24 37 1 38 24 38 1 39 25 39 1 40 26 40 1 41 27 41 1 42 35 43 1 43 36 43 1 44 43 44 1 @MOLECULE ZINC03869377 44 44 0 0 0 SMALL USER_CHARGES 4-[3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino-2-amino-4-oxo-butanoic acid @ATOM 1 C1 4.4049 4.6107 1.3067 C.3 1 <0> -0.1716 2 C2 3.0377 3.9796 1.2471 C.2 1 <0> 0.5156 3 O1 2.4432 3.7227 2.2726 O.2 1 <0> -0.5431 4 N1 2.4756 3.7006 0.0544 N.am 1 <0> -0.7052 5 C3 1.1466 3.0871 -0.0035 C.3 1 <0> 0.1250 6 H1 0.5364 3.4595 0.8194 H 1 <0> 0.1137 7 C4 1.2801 1.5651 0.1061 C.3 1 <0> 0.1011 8 H2 1.8045 1.3092 1.0267 H 1 <0> 0.0850 9 C5 2.0731 1.0453 -1.0969 C.3 1 <0> 0.0481 10 H3 2.1265 -0.0426 -1.0553 H 1 <0> 0.0758 11 C6 1.3693 1.4753 -2.3866 C.3 1 <0> 0.0742 12 H4 0.3767 1.0266 -2.4260 H 1 <0> 0.0853 13 O2 1.2502 2.8992 -2.4106 O.3 1 <0> -0.3753 14 C7 0.4785 3.4384 -1.3354 C.3 1 <0> 0.3077 15 H5 -0.5259 3.0157 -1.3612 H 1 <0> 0.1158 16 N2 0.3993 4.8947 -1.4732 N.am 1 <0> -0.7009 17 C8 -0.7045 5.4630 -1.9978 C.2 1 <0> 0.5235 18 O3 -1.6323 4.7686 -2.3557 O.2 1 <0> -0.5461 19 C9 -0.7860 6.9611 -2.1395 C.3 1 <0> -0.1494 20 C10 -2.1327 7.3424 -2.7574 C.3 1 <0> 0.0020 21 H6 -2.9397 6.9178 -2.1602 H 1 <0> 0.1461 22 C11 -2.2652 8.8433 -2.7862 C.2 1 <0> 0.4548 23 O4 -2.0479 9.4494 -3.8086 O.co2 1 <0> -0.6123 24 C12 2.1873 1.0113 -3.5934 C.3 1 <0> 0.0810 25 O5 1.4742 1.3095 -4.7953 O.3 1 <0> -0.5618 26 O6 3.3941 1.5896 -1.0694 O.3 1 <0> -0.5427 27 O7 -0.0194 0.9707 0.1151 O.3 1 <0> -0.5506 28 H7 4.3045 5.6960 1.3055 H 1 <0> 0.0950 29 H8 4.9120 4.2938 2.2180 H 1 <0> 0.0945 30 H9 4.9872 4.2987 0.4396 H 1 <0> 0.0821 31 H10 2.9511 3.9061 -0.7658 H 1 <0> 0.4094 32 H11 1.1413 5.4500 -1.1870 H 1 <0> 0.4109 33 H12 -0.6925 7.4246 -1.1574 H 1 <0> 0.1454 34 H13 0.0211 7.3095 -2.7840 H 1 <0> 0.1185 35 H14 -1.4709 7.1967 -4.7014 H 1 <0> 0.4297 36 H15 -2.1874 5.8089 -4.1299 H 1 <0> 0.4276 37 H16 3.1469 1.5284 -3.6024 H 1 <0> 0.0578 38 H17 2.3545 -0.0637 -3.5274 H 1 <0> 0.0653 39 H18 1.9348 1.0423 -5.6025 H 1 <0> 0.3848 40 H19 3.9534 1.3020 -1.8039 H 1 <0> 0.3794 41 H20 -0.0100 0.0056 0.1759 H 1 <0> 0.3893 42 O8 -2.6246 9.5068 -1.6761 O.co2 1 <0> -0.6977 43 N3 -2.2318 6.8266 -4.1341 N.4 1 <0> -0.6252 44 H21 -3.1271 7.1212 -4.5413 H 1 <0> 0.4372 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 31 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 27 1 15 9 10 1 16 9 11 1 17 9 26 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 am 25 16 32 1 26 17 18 2 27 17 19 1 28 19 20 1 29 19 33 1 30 19 34 1 31 20 21 1 32 20 22 1 33 20 43 1 34 22 23 2 35 22 42 1 36 24 25 1 37 24 37 1 38 24 38 1 39 25 39 1 40 26 40 1 41 27 41 1 42 35 43 1 43 36 43 1 44 43 44 1 @MOLECULE ZINC26892718 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2523 2.2750 -0.1665 C.3 1 <0> -0.1421 2 C2 -0.2564 0.7450 -0.1803 C.3 1 <0> -0.0987 3 C3 0.4871 0.2219 1.0503 C.3 1 <0> -0.1518 4 C4 -1.7000 0.2387 -0.1575 C.3 1 <0> -0.1400 5 C5 0.4395 0.2446 -1.4477 C.3 1 <0> 0.1227 6 H1 0.3383 -0.8386 -1.5142 H 1 <0> 0.1535 7 C6 1.9006 0.6104 -1.3962 C.2 1 <0> 0.1083 8 C7 2.8239 -0.3456 -1.2722 C.2 1 <0> -0.1350 9 C8 2.4505 -1.7611 -1.4598 C.ar 1 <0> -0.0385 10 C9 3.3042 -2.6262 -2.1475 C.ar 1 <0> -0.0883 11 C10 2.9494 -3.9479 -2.3196 C.ar 1 <0> -0.1032 12 C11 1.7496 -4.4175 -1.8121 C.ar 1 <0> -0.0314 13 C12 0.8987 -3.5647 -1.1293 C.ar 1 <0> -0.1034 14 C13 1.2446 -2.2422 -0.9455 C.ar 1 <0> -0.1303 15 Cl1 1.3100 -6.0823 -2.0334 Cl 1 <0> -0.0634 16 N1 2.2870 1.9443 -1.4779 N.pl3 1 <0> -0.3281 17 C14 3.5282 2.4392 -1.2963 C.2 1 <0> 0.2619 18 N2 3.4743 3.7366 -1.4586 N.2 1 <0> -0.5293 19 C15 2.2256 4.1056 -1.7429 C.2 1 <0> 0.2092 20 N3 1.4634 3.0433 -1.7719 N.2 1 <0> -0.3116 21 O1 -0.1631 0.8506 -2.5930 O.3 1 <0> -0.5511 22 H2 0.7609 2.6340 0.0139 H 1 <0> 0.0587 23 H3 -0.6041 2.6480 -1.1284 H 1 <0> 0.0704 24 H4 -0.9109 2.6329 0.6249 H 1 <0> 0.0539 25 H5 0.0743 0.6831 1.9475 H 1 <0> 0.0652 26 H6 0.3714 -0.8602 1.1119 H 1 <0> 0.0633 27 H7 1.5453 0.4700 0.9681 H 1 <0> 0.0553 28 H8 -2.2297 0.6114 -1.0342 H 1 <0> 0.0662 29 H9 -1.7030 -0.8513 -0.1673 H 1 <0> 0.0561 30 H10 -2.1959 0.5952 0.7454 H 1 <0> 0.0614 31 H11 3.8443 -0.0833 -1.0346 H 1 <0> 0.1372 32 H12 4.2400 -2.2611 -2.5441 H 1 <0> 0.1381 33 H13 3.6085 -4.6179 -2.8515 H 1 <0> 0.1393 34 H14 -0.0358 -3.9368 -0.7362 H 1 <0> 0.1390 35 H15 0.5824 -1.5791 -0.4086 H 1 <0> 0.1560 36 H16 4.4117 1.8656 -1.0580 H 1 <0> 0.2227 37 H17 1.8971 5.1182 -1.9249 H 1 <0> 0.2248 38 H18 -0.1102 1.8161 -2.6007 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 21 1 17 7 8 2 18 7 16 1 19 8 9 1 20 8 31 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 32 1 25 11 12 ar 26 11 33 1 27 12 13 ar 28 12 15 1 29 13 14 ar 30 13 34 1 31 14 35 1 32 16 20 1 33 16 17 1 34 17 18 2 35 17 36 1 36 18 19 1 37 19 20 2 38 19 37 1 39 21 38 1 @MOLECULE ZINC03869378 44 44 0 0 0 SMALL USER_CHARGES 4-[3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino-2-amino-4-oxo-butanoic acid @ATOM 1 C1 1.1175 9.2217 -2.4588 C.3 1 <0> -0.1754 2 C2 1.3327 7.7304 -2.4312 C.2 1 <0> 0.5170 3 O1 1.3893 7.1066 -3.4698 O.2 1 <0> -0.5440 4 N1 1.4623 7.0899 -1.2525 N.am 1 <0> -0.7188 5 C3 1.6715 5.6402 -1.2257 C.3 1 <0> 0.1242 6 H1 2.2806 5.3442 -2.0798 H 1 <0> 0.1213 7 C4 2.3856 5.2499 0.0720 C.3 1 <0> 0.1077 8 H2 3.3729 5.7111 0.0978 H 1 <0> 0.0885 9 C5 2.5304 3.7259 0.1237 C.3 1 <0> 0.0483 10 H3 2.9881 3.4353 1.0694 H 1 <0> 0.0815 11 C6 1.1449 3.0852 0.0077 C.3 1 <0> 0.0716 12 H4 0.5321 3.3880 0.8568 H 1 <0> 0.0852 13 O2 0.5235 3.5137 -1.2057 O.3 1 <0> -0.3721 14 C7 0.3191 4.9255 -1.2896 C.3 1 <0> 0.3030 15 H5 -0.3046 5.2528 -0.4577 H 1 <0> 0.1027 16 N2 -0.3450 5.2487 -2.5548 N.am 1 <0> -0.6922 17 C8 -1.6730 5.4770 -2.5798 C.2 1 <0> 0.5217 18 O3 -2.3183 5.4148 -1.5548 O.2 1 <0> -0.5565 19 C9 -2.3561 5.8094 -3.8812 C.3 1 <0> -0.1489 20 C10 -3.8511 6.0203 -3.6332 C.3 1 <0> 0.0035 21 H6 -3.9881 6.7802 -2.8639 H 1 <0> 0.1441 22 C11 -4.5132 6.4723 -4.9094 C.2 1 <0> 0.4556 23 O4 -5.1193 5.6785 -5.5894 O.co2 1 <0> -0.6128 24 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0796 25 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5614 26 O6 3.3522 3.2860 -0.9595 O.3 1 <0> -0.5465 27 O7 1.6203 5.6957 1.1935 O.3 1 <0> -0.5526 28 H7 2.0823 9.7274 -2.4978 H 1 <0> 0.0973 29 H8 0.5318 9.4881 -3.3386 H 1 <0> 0.0997 30 H9 0.5827 9.5283 -1.5598 H 1 <0> 0.0815 31 H10 1.4170 7.5888 -0.4219 H 1 <0> 0.4104 32 H11 0.1712 5.2985 -3.3746 H 1 <0> 0.4199 33 H12 -1.9245 6.7205 -4.2958 H 1 <0> 0.1442 34 H13 -2.2168 4.9886 -4.5848 H 1 <0> 0.1167 35 H14 -4.3426 4.0369 -3.8845 H 1 <0> 0.4298 36 H15 -4.0745 4.4671 -2.3005 H 1 <0> 0.4275 37 H16 1.8401 1.2428 0.8812 H 1 <0> 0.0661 38 H17 1.8231 1.2523 -0.8987 H 1 <0> 0.0588 39 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.3849 40 H19 3.4828 2.3284 -0.9904 H 1 <0> 0.3856 41 H20 2.0125 5.4759 2.0496 H 1 <0> 0.3909 42 O8 -4.4294 7.7566 -5.2905 O.co2 1 <0> -0.6987 43 N3 -4.4806 4.7653 -3.1859 N.4 1 <0> -0.6249 44 H21 -5.4875 4.9199 -3.0574 H 1 <0> 0.4361 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 31 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 27 1 15 9 10 1 16 9 11 1 17 9 26 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 am 25 16 32 1 26 17 18 2 27 17 19 1 28 19 20 1 29 19 33 1 30 19 34 1 31 20 21 1 32 20 22 1 33 20 43 1 34 22 23 2 35 22 42 1 36 24 25 1 37 24 37 1 38 24 38 1 39 25 39 1 40 26 40 1 41 27 41 1 42 35 43 1 43 36 43 1 44 43 44 1 @MOLECULE ZINC03869379 11 10 0 0 0 SMALL USER_CHARGES acetoxyphosphonic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1506 2 C2 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4780 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5016 4 O2 1.1389 1.8910 0.0013 O.3 1 <0> -0.6844 5 P1 2.5008 1.0326 -0.0163 P.3 1 <0> 2.0947 6 O3 2.4805 0.0986 -1.1642 O.2 1 <0> -1.1393 7 H1 -1.6417 2.1115 1.0490 H 1 <0> 0.0861 8 H2 -1.2145 2.8966 -0.4903 H 1 <0> 0.0799 9 H3 -2.0835 1.3432 -0.4946 H 1 <0> 0.0819 10 O4 3.7598 2.0264 -0.1553 O.3 1 <0> -1.1675 11 O5 2.6259 0.1963 1.3538 O.3 1 <0> -1.1771 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 2 9 5 10 1 10 5 11 1 @MOLECULE ZINC00066126 22 23 0 0 0 SMALL USER_CHARGES methyl 1H-indole-3-carboxylate @ATOM 1 C1 -2.1796 -3.0588 0.0073 C.3 1 <0> 0.0385 2 O1 -0.9839 -2.2352 -0.0002 O.3 1 <0> -0.3623 3 C2 -1.1612 -0.8985 0.0087 C.2 1 <0> 0.5374 4 O2 -2.2850 -0.4344 0.0224 O.2 1 <0> -0.5116 5 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2283 6 C4 1.3160 -0.3725 -0.0125 C.2 1 <0> 0.1460 7 N1 2.1011 0.7308 -0.0141 N.pl3 1 <0> -0.5758 8 H1 3.0709 0.7196 -0.0231 H 1 <0> 0.4240 9 C5 1.3272 1.8731 -0.0006 C.ar 1 <0> 0.0818 10 C6 -0.0179 1.4705 0.0101 C.ar 1 <0> -0.0602 11 C7 -1.0321 2.4240 0.0299 C.ar 1 <0> -0.0700 12 C8 -0.7091 3.7637 0.0298 C.ar 1 <0> -0.1336 13 C9 0.6192 4.1631 0.0193 C.ar 1 <0> -0.0984 14 C10 1.6330 3.2299 0.0042 C.ar 1 <0> -0.1227 15 H2 -2.7615 -2.8466 0.9042 H 1 <0> 0.0633 16 H3 -2.7791 -2.8370 -0.8757 H 1 <0> 0.0633 17 H4 -1.8960 -4.1113 -0.0012 H 1 <0> 0.1020 18 H5 1.6756 -1.3908 -0.0217 H 1 <0> 0.1900 19 H6 -2.0670 2.1154 0.0430 H 1 <0> 0.1334 20 H7 -1.4936 4.5059 0.0413 H 1 <0> 0.1283 21 H8 0.8612 5.2157 0.0226 H 1 <0> 0.1300 22 H9 2.6639 3.5517 -0.0043 H 1 <0> 0.1249 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 1 9 5 6 2 10 6 7 1 11 6 18 1 12 7 8 1 13 7 9 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 11 19 1 19 12 13 ar 20 12 20 1 21 13 14 ar 22 13 21 1 23 14 22 1 @MOLECULE ZINC01858411 15 14 0 0 0 SMALL USER_CHARGES 2-prop-2-ynylaminoacetic acid @ATOM 1 C1 -3.2365 0.5085 -1.0434 C.1 1 <0> -0.0793 2 C2 -2.1534 0.9604 -1.0773 C.1 1 <0> -0.2825 3 C3 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.1297 4 C4 1.3525 1.5499 -0.0025 C.3 1 <0> -0.0513 5 C5 2.1246 0.9930 1.1657 C.2 1 <0> 0.4488 6 O1 1.5931 0.2213 1.9285 O.co2 1 <0> -0.6210 7 H1 -4.2051 0.1044 -1.0131 H 1 <0> 0.2334 8 H2 -0.8526 2.6132 -1.0504 H 1 <0> 0.1439 9 H3 -0.3144 1.2475 -2.0571 H 1 <0> 0.1439 10 H4 1.8485 1.2706 -0.9321 H 1 <0> 0.1344 11 H5 1.3102 2.6363 0.0746 H 1 <0> 0.1344 12 N1 -0.0153 0.9979 0.0149 N.4 1 <0> -0.4999 13 H6 0.0315 -0.0254 -0.0540 H 1 <0> 0.4347 14 H7 -0.4755 1.2610 0.8943 H 1 <0> 0.4347 15 O2 3.4028 1.3544 1.3589 O.co2 1 <0> -0.7040 @BOND 1 1 2 3 2 1 7 1 3 2 3 1 4 3 8 1 5 3 9 1 6 3 12 1 7 4 5 1 8 4 10 1 9 4 11 1 10 4 12 1 11 5 6 2 12 5 15 1 13 12 13 1 14 12 14 1 @MOLECULE ZINC05732866 36 40 0 0 0 SMALL USER_CHARGES hydroxy-methoxy-BLAHone @ATOM 1 C1 1.2839 -0.6354 -0.0136 C.3 1 <0> 0.0122 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2724 3 C2 -0.0163 1.3525 0.0095 C.ar 1 <0> 0.2500 4 C3 1.1672 2.0651 0.0020 C.ar 1 <0> -0.2461 5 C4 1.1594 3.4505 0.0183 C.ar 1 <0> 0.1986 6 C5 -0.0655 4.1531 0.0572 C.ar 1 <0> -0.2121 7 C6 -1.2576 3.4468 0.0554 C.ar 1 <0> 0.2403 8 C7 -1.2361 2.0425 0.0190 C.ar 1 <0> -0.2746 9 C8 -2.5139 1.3098 -0.0067 C.2 1 <0> 0.4425 10 O2 -2.5513 0.0926 -0.0256 O.2 1 <0> -0.4163 11 C9 -3.7458 2.1211 -0.0078 C.ar 1 <0> -0.2706 12 C10 -5.0065 1.5140 -0.0521 C.ar 1 <0> 0.2490 13 C11 -6.1440 2.3043 -0.0546 C.ar 1 <0> -0.2524 14 C12 -6.0311 3.6832 -0.0108 C.ar 1 <0> -0.0129 15 C13 -4.7924 4.2894 0.0352 C.ar 1 <0> -0.1902 16 C14 -3.6348 3.5193 0.0354 C.ar 1 <0> 0.1977 17 O3 -2.4280 4.1198 0.0855 O.3 1 <0> -0.2231 18 O4 -5.1132 0.1620 -0.0927 O.3 1 <0> -0.4741 19 C15 0.3396 5.5491 0.0982 C.3 1 <0> -0.0843 20 H1 -0.0188 5.6979 1.1275 H 1 <0> 0.1441 21 C16 -0.1560 6.8359 -0.3680 C.2 1 <0> -0.2320 22 C17 0.9453 7.5448 -0.6821 C.2 1 <0> 0.0050 23 O5 2.0952 6.8082 -0.4593 O.3 1 <0> -0.3167 24 C18 1.6996 5.4676 -0.7138 C.3 1 <0> 0.2659 25 H2 1.9659 5.2886 -1.7660 H 1 <0> 0.1519 26 O6 2.2169 4.3461 -0.0136 O.3 1 <0> -0.2980 27 H3 1.1546 -1.7278 -0.0183 H 1 <0> 0.1120 28 H4 1.8505 -0.3370 0.8808 H 1 <0> 0.0646 29 H5 1.8334 -0.3273 -0.9154 H 1 <0> 0.0645 30 H6 2.1088 1.5365 -0.0164 H 1 <0> 0.1524 31 H7 -7.1203 1.8441 -0.0904 H 1 <0> 0.1401 32 H8 -6.9232 4.2919 -0.0121 H 1 <0> 0.1427 33 H9 -4.7218 5.3665 0.0704 H 1 <0> 0.1434 34 H10 -6.1059 -0.3106 -0.1274 H 1 <0> 0.4389 35 H11 -1.1529 7.2831 -0.4956 H 1 <0> 0.1632 36 H12 0.8481 8.5729 -1.0611 H 1 <0> 0.1967 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 17 1 15 7 8 ar 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 31 1 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC03869381 46 48 0 0 0 SMALL USER_CHARGES 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid @ATOM 1 C1 4.4910 5.0186 0.5476 C.ar 1 <0> 0.3478 2 N1 4.2442 6.1657 -0.0586 N.ar 1 <0> -0.5486 3 C2 3.1396 6.3411 -0.7763 C.ar 1 <0> 0.4551 4 C3 2.2312 5.2736 -0.8790 C.ar 1 <0> -0.0949 5 C4 2.5394 4.0743 -0.2153 C.ar 1 <0> 0.3000 6 N2 3.6695 3.9925 0.4797 N.ar 1 <0> -0.5435 7 N3 1.5005 3.2180 -0.4795 N.pl3 1 <0> -0.4567 8 C5 0.6145 3.8833 -1.2736 C.2 1 <0> 0.3028 9 N4 1.0424 5.0909 -1.5023 N.2 1 <0> -0.4740 10 C6 1.3704 1.8394 -0.0011 C.3 1 <0> 0.3161 11 H1 1.8018 1.7402 0.9949 H 1 <0> 0.1244 12 C7 2.0544 0.8626 -0.9832 C.3 1 <0> 0.0325 13 H2 3.0507 0.5994 -0.6281 H 1 <0> 0.0933 14 C8 1.1335 -0.3781 -0.9811 C.3 1 <0> 0.0490 15 H3 1.6746 -1.2547 -0.6250 H 1 <0> 0.0929 16 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1068 17 H4 0.2236 -0.3860 0.9986 H 1 <0> 0.1052 18 O1 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3467 19 C10 -1.3374 -0.5522 -0.4941 C.3 1 <0> -0.0765 20 S1 -2.6608 -0.0206 0.6268 S.3 1 <0> -0.2148 21 C11 -4.1615 -0.7431 -0.0919 C.3 1 <0> -0.1103 22 C12 -5.3704 -0.3674 0.7672 C.3 1 <0> -0.1096 23 C13 -6.6361 -0.9768 0.1609 C.3 1 <0> -0.0113 24 H5 -6.5022 -2.0524 0.0458 H 1 <0> 0.1405 25 C14 -7.8073 -0.7110 1.0712 C.2 1 <0> 0.4543 26 O2 -8.5729 0.1902 0.8231 O.co2 1 <0> -0.6136 27 O3 0.6045 -0.6113 -2.2879 O.3 1 <0> -0.5374 28 O4 2.1248 1.4317 -2.2921 O.3 1 <0> -0.5305 29 N5 2.8896 7.5468 -1.4079 N.pl3 1 <0> -0.7510 30 H6 5.4009 4.9189 1.1208 H 1 <0> 0.2092 31 H7 -0.3080 3.4702 -1.6542 H 1 <0> 0.2208 32 H8 -1.5362 -0.1731 -1.4966 H 1 <0> 0.1034 33 H9 -1.2977 -1.6412 -0.5188 H 1 <0> 0.1011 34 H10 -4.3009 -0.3601 -1.1028 H 1 <0> 0.0733 35 H11 -4.0624 -1.8281 -0.1250 H 1 <0> 0.0935 36 H12 -5.2309 -0.7504 1.7781 H 1 <0> 0.1218 37 H13 -5.4695 0.7176 0.8003 H 1 <0> 0.0940 38 H14 -7.0177 0.6262 -1.0732 H 1 <0> 0.4361 39 H15 -6.1484 -0.5903 -1.8015 H 1 <0> 0.4172 40 H16 1.2721 -0.8499 -2.9456 H 1 <0> 0.3829 41 H17 2.4922 0.8370 -2.9603 H 1 <0> 0.3821 42 H18 2.8448 8.2771 -0.7263 H 1 <0> 0.3676 43 H19 2.0797 7.6626 -1.9290 H 1 <0> 0.3832 44 O5 -8.0000 -1.4754 2.1576 O.co2 1 <0> -0.6984 45 N6 -6.9116 -0.3833 -1.1593 N.4 1 <0> -0.6272 46 H20 -7.7813 -0.7808 -1.5333 H 1 <0> 0.4382 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 1 32 21 34 1 33 21 35 1 34 22 23 1 35 22 36 1 36 22 37 1 37 23 24 1 38 23 25 1 39 23 45 1 40 25 26 2 41 25 44 1 42 27 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 38 45 1 47 39 45 1 48 45 46 1 @MOLECULE ZINC03869382 46 48 0 0 0 SMALL USER_CHARGES 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid @ATOM 1 C1 3.1969 3.0661 -0.0128 C.ar 1 <0> 0.3454 2 N1 3.9808 2.0032 -0.0260 N.ar 1 <0> -0.5741 3 C2 3.4744 0.7747 -0.0274 C.ar 1 <0> 0.4477 4 C3 2.0768 0.6264 -0.0144 C.ar 1 <0> -0.0682 5 C4 1.2867 1.7880 -0.0006 C.ar 1 <0> 0.3033 6 N2 1.8839 2.9755 -0.0003 N.ar 1 <0> -0.5272 7 N3 -0.0164 1.3589 0.0095 N.pl3 1 <0> -0.4750 8 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2714 9 N4 1.2311 -0.4319 -0.0120 N.2 1 <0> -0.4533 10 C6 -1.2091 2.2096 0.0200 C.3 1 <0> 0.3243 11 H1 -1.0234 3.1132 0.6008 H 1 <0> 0.1248 12 C7 -1.6225 2.5740 -1.4281 C.3 1 <0> 0.0346 13 H2 -1.4651 1.7341 -2.1047 H 1 <0> 0.0914 14 C8 -3.1365 2.8638 -1.2383 C.3 1 <0> 0.0503 15 H3 -3.6903 2.6672 -2.1563 H 1 <0> 0.0968 16 C9 -3.5269 1.8573 -0.1348 C.3 1 <0> 0.1111 17 H4 -3.9789 0.9730 -0.5840 H 1 <0> 0.1166 18 O1 -2.3293 1.4910 0.5604 O.3 1 <0> -0.3480 19 C10 -4.5134 2.5070 0.8376 C.3 1 <0> -0.0935 20 S1 -4.9557 1.3184 2.1346 S.3 1 <0> -0.2121 21 C11 -6.1147 2.2314 3.1899 C.3 1 <0> -0.1117 22 C12 -6.5732 1.3330 4.3403 C.3 1 <0> -0.1132 23 C13 -7.5508 2.1030 5.2304 C.3 1 <0> -0.0105 24 H5 -8.3716 2.4846 4.6232 H 1 <0> 0.1404 25 C14 -8.0964 1.1822 6.2912 C.2 1 <0> 0.4571 26 O2 -7.6393 1.2107 7.4093 O.co2 1 <0> -0.6131 27 O3 -3.3459 4.2073 -0.7985 O.3 1 <0> -0.5413 28 O4 -0.9288 3.7370 -1.8846 O.3 1 <0> -0.5283 29 N5 4.3039 -0.3330 -0.0408 N.pl3 1 <0> -0.7437 30 H6 3.6502 4.0463 -0.0125 H 1 <0> 0.2061 31 H7 -0.8739 -0.6357 0.0070 H 1 <0> 0.2258 32 H8 -4.0523 3.3845 1.2908 H 1 <0> 0.0984 33 H9 -5.4117 2.8066 0.2977 H 1 <0> 0.0998 34 H10 -5.6199 3.1147 3.5937 H 1 <0> 0.0718 35 H11 -6.9793 2.5368 2.6006 H 1 <0> 0.0943 36 H12 -7.0680 0.4497 3.9365 H 1 <0> 0.1221 37 H13 -5.7086 1.0275 4.9296 H 1 <0> 0.0943 38 H14 -7.4896 3.7880 6.4116 H 1 <0> 0.4351 39 H15 -6.0851 2.8977 6.4381 H 1 <0> 0.4362 40 H16 -3.1151 4.8771 -1.4567 H 1 <0> 0.3903 41 H17 -1.1563 4.0020 -2.7863 H 1 <0> 0.3871 42 H18 4.1344 -0.8862 0.7748 H 1 <0> 0.3704 43 H19 5.2669 -0.2176 -0.0497 H 1 <0> 0.3741 44 O5 -9.0903 0.3304 5.9940 O.co2 1 <0> -0.6983 45 N6 -6.8430 3.2380 5.8486 N.4 1 <0> -0.6277 46 H20 -6.4512 3.8341 5.1101 H 1 <0> 0.4183 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 1 32 21 34 1 33 21 35 1 34 22 23 1 35 22 36 1 36 22 37 1 37 23 24 1 38 23 25 1 39 23 45 1 40 25 26 2 41 25 44 1 42 27 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 38 45 1 47 39 45 1 48 45 46 1 @MOLECULE ZINC03869383 46 48 0 0 0 SMALL USER_CHARGES 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid @ATOM 1 C1 10.1370 5.7592 -5.9182 C.ar 1 <0> 0.3468 2 N1 9.6080 6.8676 -6.4039 N.ar 1 <0> -0.5733 3 C2 8.3097 7.1222 -6.2800 C.ar 1 <0> 0.4478 4 C3 7.5031 6.1817 -5.6166 C.ar 1 <0> -0.0678 5 C4 8.1147 5.0215 -5.1128 C.ar 1 <0> 0.3039 6 N2 9.4209 4.8507 -5.2904 N.ar 1 <0> -0.5258 7 N3 7.1127 4.2893 -4.5278 N.pl3 1 <0> -0.4713 8 C5 5.9545 4.9936 -4.6717 C.2 1 <0> 0.2740 9 N4 6.1858 6.1035 -5.3107 N.2 1 <0> -0.4536 10 C6 7.2613 2.9915 -3.8646 C.3 1 <0> 0.3191 11 H1 8.1981 2.9508 -3.3088 H 1 <0> 0.1237 12 C7 7.1895 1.8389 -4.8983 C.3 1 <0> 0.0352 13 H2 6.4580 2.0583 -5.6761 H 1 <0> 0.0903 14 C8 6.7263 0.6479 -4.0245 C.3 1 <0> 0.0495 15 H3 7.5796 0.0383 -3.7271 H 1 <0> 0.0990 16 C9 6.0820 1.3117 -2.7921 C.3 1 <0> 0.1091 17 H4 6.6356 1.0406 -1.8931 H 1 <0> 0.1067 18 O1 6.1386 2.7338 -2.9942 O.3 1 <0> -0.3460 19 C10 4.6253 0.8624 -2.6611 C.3 1 <0> -0.0792 20 S1 3.8780 1.6499 -1.2078 S.3 1 <0> -0.2133 21 C11 2.1762 1.0220 -1.1949 C.3 1 <0> -0.1115 22 C12 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1134 23 C13 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0106 24 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1403 25 C14 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4570 26 O2 -1.4653 2.5192 1.1857 O.co2 1 <0> -0.6129 27 O3 5.7660 -0.1458 -4.7244 O.3 1 <0> -0.5483 28 O4 8.4750 1.5839 -5.4680 O.3 1 <0> -0.5327 29 N5 7.7645 8.2866 -6.7919 N.pl3 1 <0> -0.7431 30 H6 11.1969 5.5919 -6.0409 H 1 <0> 0.2071 31 H7 4.9877 4.6775 -4.3086 H 1 <0> 0.2255 32 H8 4.5882 -0.2209 -2.5467 H 1 <0> 0.1059 33 H9 4.0738 1.1525 -3.5554 H 1 <0> 0.0960 34 H10 2.1905 -0.0647 -1.1113 H 1 <0> 0.0945 35 H11 1.6761 1.3087 -2.1200 H 1 <0> 0.0722 36 H12 1.4084 2.7021 -0.0864 H 1 <0> 0.0948 37 H13 1.9227 1.3287 0.9223 H 1 <0> 0.1220 38 H14 -1.6533 1.1846 -1.2317 H 1 <0> 0.4351 39 H15 -0.7506 2.5809 -1.1997 H 1 <0> 0.4364 40 H16 6.1178 -0.5872 -5.5096 H 1 <0> 0.3882 41 H17 8.5003 0.8145 -6.0532 H 1 <0> 0.3866 42 H18 7.0656 8.0576 -7.4694 H 1 <0> 0.3694 43 H19 8.3316 8.9281 -7.2478 H 1 <0> 0.3744 44 O5 -0.5162 0.9522 2.4214 O.co2 1 <0> -0.6983 45 N6 -0.7082 1.5631 -1.2002 N.4 1 <0> -0.6276 46 H20 -0.1938 1.2497 -2.0317 H 1 <0> 0.4181 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 1 32 21 34 1 33 21 35 1 34 22 23 1 35 22 36 1 36 22 37 1 37 23 24 1 38 23 25 1 39 23 45 1 40 25 26 2 41 25 44 1 42 27 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 38 45 1 47 39 45 1 48 45 46 1 @MOLECULE ZINC03869384 46 48 0 0 0 SMALL USER_CHARGES 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid @ATOM 1 C1 -2.4026 3.6229 0.0353 C.ar 1 <0> 0.3449 2 N1 -1.2547 2.9697 0.0297 N.ar 1 <0> -0.5766 3 C2 -1.2188 1.6414 0.0168 C.ar 1 <0> 0.4476 4 C3 -2.4359 0.9385 0.0187 C.ar 1 <0> -0.0663 5 C4 -3.6296 1.6794 0.0289 C.ar 1 <0> 0.3096 6 N2 -3.5659 3.0070 0.0369 N.ar 1 <0> -0.5388 7 N3 -4.6464 0.7584 0.0278 N.pl3 1 <0> -0.4689 8 C5 -4.0763 -0.4798 0.0175 C.2 1 <0> 0.2718 9 N4 -2.7793 -0.3718 0.0121 N.2 1 <0> -0.4532 10 C6 -6.0817 1.0517 0.0356 C.3 1 <0> 0.3125 11 H1 -6.2755 1.9379 0.6400 H 1 <0> 0.1440 12 C7 -6.5774 1.2817 -1.4053 C.3 1 <0> 0.0393 13 H2 -7.0581 2.2560 -1.4924 H 1 <0> 0.0984 14 C8 -7.6059 0.1431 -1.6353 C.3 1 <0> 0.0509 15 H3 -7.5040 -0.2772 -2.6359 H 1 <0> 0.0941 16 C9 -7.1945 -0.8909 -0.5565 C.3 1 <0> 0.0948 17 H4 -6.3528 -1.4914 -0.9015 H 1 <0> 0.1021 18 O1 -6.8070 -0.0701 0.5663 O.3 1 <0> -0.3299 19 C10 -8.3776 -1.7874 -0.1857 C.3 1 <0> -0.0823 20 S1 -7.8960 -2.8951 1.1677 S.3 1 <0> -0.2123 21 C11 -9.3883 -3.8769 1.4833 C.3 1 <0> -0.1101 22 C12 -9.1174 -4.8661 2.6187 C.3 1 <0> -0.1099 23 C13 -10.3760 -5.6942 2.8848 C.3 1 <0> -0.0113 24 H5 -10.6989 -6.1720 1.9599 H 1 <0> 0.1406 25 C14 -10.0737 -6.7501 3.9167 C.2 1 <0> 0.4543 26 O2 -10.3958 -6.5788 5.0686 O.co2 1 <0> -0.6139 27 O3 -8.9383 0.6092 -1.4132 O.3 1 <0> -0.5447 28 O4 -5.4937 1.1727 -2.3303 O.3 1 <0> -0.5380 29 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7443 30 H6 -2.3862 4.7027 0.0424 H 1 <0> 0.2046 31 H7 -4.6205 -1.4126 0.0138 H 1 <0> 0.2147 32 H8 -9.2167 -1.1686 0.1324 H 1 <0> 0.1047 33 H9 -8.6707 -2.3792 -1.0528 H 1 <0> 0.1005 34 H10 -10.2062 -3.2142 1.7663 H 1 <0> 0.0735 35 H11 -9.6603 -4.4249 0.5812 H 1 <0> 0.0940 36 H12 -8.2995 -5.5288 2.3357 H 1 <0> 0.1225 37 H13 -8.8454 -4.3181 3.5208 H 1 <0> 0.0943 38 H14 -11.1688 -4.3611 4.2386 H 1 <0> 0.4360 39 H15 -11.7098 -4.1392 2.6817 H 1 <0> 0.4170 40 H16 -9.2414 1.2583 -2.0627 H 1 <0> 0.3888 41 H17 -5.7490 1.3086 -3.2531 H 1 <0> 0.3888 42 H18 0.0554 0.3907 0.8227 H 1 <0> 0.3698 43 H19 0.8223 1.4622 0.0021 H 1 <0> 0.3731 44 O5 -9.4467 -7.8808 3.5562 O.co2 1 <0> -0.6978 45 N6 -11.4622 -4.8333 3.3850 N.4 1 <0> -0.6272 46 H20 -12.2854 -5.4123 3.5885 H 1 <0> 0.4382 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 1 32 21 34 1 33 21 35 1 34 22 23 1 35 22 36 1 36 22 37 1 37 23 24 1 38 23 25 1 39 23 45 1 40 25 26 2 41 25 44 1 42 27 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 38 45 1 47 39 45 1 48 45 46 1 @MOLECULE ZINC03830484 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1420 1.5457 -0.0414 C.3 1 <0> 0.0301 2 O1 0.1648 0.1173 -0.0759 O.3 1 <0> -0.2132 3 N1 0.8042 -0.4756 1.0398 N.2 1 <0> -0.2825 4 C2 0.8913 -1.7742 1.1276 C.2 1 <0> 0.1933 5 C3 0.3245 -2.6241 0.0660 C.2 1 <0> -0.0254 6 C4 -0.3087 -2.1848 -1.0580 C.2 1 <0> -0.1409 7 C5 -0.6824 -3.3294 -1.7858 C.2 1 <0> -0.2295 8 C6 -0.2648 -4.4010 -1.0804 C.2 1 <0> -0.0067 9 O2 0.3469 -3.9711 0.0341 O.3 1 <0> -0.1421 10 C7 1.5607 -2.3949 2.2956 C.2 1 <0> 0.5836 11 O3 1.6418 -3.6045 2.3774 O.2 1 <0> -0.4869 12 N2 2.0792 -1.6175 3.2669 N.am 1 <0> -0.6931 13 C8 2.7407 -2.2309 4.4212 C.3 1 <0> 0.1176 14 H1 2.3867 -3.2430 4.6174 H 1 <0> 0.1564 15 C9 2.7379 -1.3444 5.6554 C.3 1 <0> 0.1392 16 H2 2.3890 -0.3222 5.5086 H 1 <0> 0.1385 17 N3 4.2140 -1.5649 5.5952 N.am 1 <0> -0.5562 18 C10 4.2486 -2.1249 4.3713 C.2 1 <0> 0.5442 19 O4 5.1132 -2.4177 3.5727 O.2 1 <0> -0.4218 20 C11 5.1284 -1.3559 6.6489 C.2 1 <0> 0.0874 21 C12 4.7065 -1.3064 7.9030 C.2 1 <0> -0.1819 22 C13 3.3068 -1.3975 8.4178 C.3 1 <0> -0.0056 23 S1 2.1600 -2.1396 7.1927 S.3 1 <0> -0.2433 24 C14 5.7787 -1.1365 8.9482 C.3 1 <0> 0.1578 25 O5 5.1923 -1.2141 10.2491 O.3 1 <0> -0.3848 26 C15 6.0013 -0.9786 11.2992 C.2 1 <0> 0.6478 27 O6 7.1732 -0.7145 11.1162 O.2 1 <0> -0.5629 28 N4 5.5114 -1.0359 12.5535 N.am 1 <0> -0.8347 29 C16 6.5607 -1.1914 6.3523 C.2 1 <0> 0.5154 30 O7 7.3420 -0.9040 7.2488 O.co2 1 <0> -0.6566 31 O8 6.9699 -1.3420 5.2091 O.co2 1 <0> -0.6481 32 H3 1.1636 1.9249 -0.0172 H 1 <0> 0.0583 33 H4 -0.3644 1.9225 -0.9300 H 1 <0> 0.1028 34 H5 -0.3906 1.8792 0.8492 H 1 <0> 0.0571 35 H6 -0.4893 -1.1569 -1.3360 H 1 <0> 0.1685 36 H7 -1.2054 -3.3470 -2.7305 H 1 <0> 0.1544 37 H8 -0.3977 -5.4338 -1.3669 H 1 <0> 0.2090 38 H9 2.0144 -0.6519 3.2016 H 1 <0> 0.4156 39 H10 3.3008 -2.0026 9.3243 H 1 <0> 0.1253 40 H11 2.9516 -0.3956 8.6591 H 1 <0> 0.0947 41 H12 6.5225 -1.9254 8.8373 H 1 <0> 0.0955 42 H13 6.2576 -0.1654 8.8229 H 1 <0> 0.0995 43 H14 4.5759 -1.2468 12.6996 H 1 <0> 0.4035 44 H15 6.0942 -0.8663 13.3101 H 1 <0> 0.4208 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 10 1 9 5 9 1 10 5 6 2 11 6 7 1 12 6 35 1 13 7 8 2 14 7 36 1 15 8 9 1 16 8 37 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 38 1 21 13 14 1 22 13 18 1 23 13 15 1 24 15 16 1 25 15 23 1 26 15 17 1 27 17 18 am 28 17 20 1 29 18 19 2 30 20 21 2 31 20 29 1 32 21 22 1 33 21 24 1 34 22 23 1 35 22 39 1 36 22 40 1 37 24 25 1 38 24 41 1 39 24 42 1 40 25 26 1 41 26 27 2 42 26 28 am 43 28 43 1 44 28 44 1 45 29 30 2 46 29 31 1 @MOLECULE ZINC00043479 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1097 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1221 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0985 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1147 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0984 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1221 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1691 8 N1 4.1518 -0.9524 1.3379 N.pl3 1 <0> -0.6886 9 C8 5.3418 -1.6178 1.5750 C.ar 1 <0> 0.5066 10 C9 5.7772 -1.8670 2.8879 C.ar 1 <0> -0.1099 11 C10 6.9934 -2.5474 3.0655 C.ar 1 <0> 0.3007 12 N2 7.1730 -2.6533 4.4215 N.pl3 1 <0> -0.5796 13 H1 7.9233 -3.0739 4.8700 H 1 <0> 0.4317 14 C11 6.1042 -2.0585 5.0230 C.2 1 <0> 0.2520 15 N3 5.2864 -1.5978 4.1215 N.2 1 <0> -0.4636 16 N4 7.6829 -2.9282 1.9948 N.ar 1 <0> -0.5634 17 C12 7.2358 -2.6734 0.7834 C.ar 1 <0> 0.3667 18 N5 6.0968 -2.0410 0.5666 N.ar 1 <0> -0.5897 19 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1241 20 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1249 21 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1240 22 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1240 23 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1249 24 H7 3.5884 -1.6586 -0.5549 H 1 <0> 0.0801 25 H8 4.4573 -0.1052 -0.5563 H 1 <0> 0.0802 26 H9 3.6095 -0.6484 2.0824 H 1 <0> 0.4190 27 H10 5.9575 -1.9810 6.0902 H 1 <0> 0.2267 28 H11 7.8207 -2.9963 -0.0651 H 1 <0> 0.2053 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 1 17 8 26 1 18 9 18 ar 19 9 10 ar 20 10 15 1 21 10 11 ar 22 11 12 1 23 11 16 ar 24 12 13 1 25 12 14 1 26 14 15 2 27 14 27 1 28 16 17 ar 29 17 18 ar 30 17 28 1 @MOLECULE ZINC27638954 56 56 0 0 0 SMALL USER_CHARGES (4Z,7Z,10Z,13Z,16Z)-18-[(2S,3R)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid @ATOM 1 C1 4.5203 2.3245 -7.1535 C.3 1 <0> -0.1558 2 C2 4.0509 1.7859 -5.8006 C.3 1 <0> -0.1471 3 C3 4.8231 2.4827 -4.6785 C.3 1 <0> -0.0134 4 H1 5.7010 2.6891 -5.3084 H 1 <0> 0.1527 5 C4 4.5861 2.0027 -3.2452 C.3 1 <0> -0.0035 6 H2 5.2192 1.7126 -2.3937 H 1 <0> 0.1544 7 O1 4.0760 3.2466 -3.7296 O.3 1 <0> -0.3252 8 C5 3.5921 0.8593 -3.0315 C.3 1 <0> -0.1222 9 C6 3.5941 0.4569 -1.5792 C.2 1 <0> -0.1752 10 C7 2.4700 0.4228 -0.9074 C.2 1 <0> -0.1351 11 C8 1.1603 0.6473 -1.6183 C.3 1 <0> -0.0857 12 C9 0.2005 -0.4592 -1.2643 C.2 1 <0> -0.1633 13 C10 -0.9885 -0.1703 -0.7963 C.2 1 <0> -0.1438 14 C11 -1.4638 1.2597 -0.7777 C.3 1 <0> -0.0842 15 C12 -2.8017 1.3533 -1.4651 C.2 1 <0> -0.1655 16 C13 -3.8131 1.9200 -0.8553 C.2 1 <0> -0.1412 17 C14 -3.6006 2.6282 0.4578 C.3 1 <0> -0.0843 18 C15 -4.1577 4.0257 0.3709 C.2 1 <0> -0.1716 19 C16 -5.0234 4.4423 1.2614 C.2 1 <0> -0.1358 20 C17 -5.3556 3.5787 2.4509 C.3 1 <0> -0.0899 21 C18 -5.2302 4.3923 3.7131 C.2 1 <0> -0.1756 22 C19 -6.2607 4.5270 4.5107 C.2 1 <0> -0.1398 23 C20 -7.6194 4.0425 4.0746 C.3 1 <0> -0.0875 24 C21 -8.1093 2.9613 5.0400 C.3 1 <0> -0.1530 25 C22 -9.4681 2.4768 4.6039 C.2 1 <0> 0.4575 26 O2 -9.9909 2.9480 3.6218 O.co2 1 <0> -0.6420 27 O3 -10.0974 1.5219 5.3065 O.co2 1 <0> -0.7781 28 H3 3.9651 1.8235 -7.9602 H 1 <0> 0.0615 29 H4 5.5962 2.1291 -7.2726 H 1 <0> 0.0588 30 H5 4.3370 3.4081 -7.2003 H 1 <0> 0.0578 31 H6 2.9750 1.9813 -5.6815 H 1 <0> 0.0678 32 H7 4.2341 0.7023 -5.7537 H 1 <0> 0.0787 33 H8 2.5836 1.1918 -3.3185 H 1 <0> 0.0838 34 H9 3.8846 -0.0014 -3.6509 H 1 <0> 0.0856 35 H10 4.5395 0.1918 -1.0833 H 1 <0> 0.1157 36 H11 2.4821 0.2303 0.1756 H 1 <0> 0.1145 37 H12 0.7360 1.6138 -1.3087 H 1 <0> 0.0874 38 H13 1.3292 0.6524 -2.7052 H 1 <0> 0.0820 39 H14 0.4983 -1.5095 -1.3989 H 1 <0> 0.1104 40 H15 -1.6398 -0.9715 -0.4170 H 1 <0> 0.1131 41 H16 -1.5620 1.5999 0.2637 H 1 <0> 0.0863 42 H17 -0.7360 1.8949 -1.3038 H 1 <0> 0.0812 43 H18 -2.9289 0.9458 -2.4789 H 1 <0> 0.1091 44 H19 -4.8176 1.8789 -1.3017 H 1 <0> 0.1131 45 H20 -4.1153 2.0775 1.2589 H 1 <0> 0.0880 46 H21 -2.5241 2.6758 0.6788 H 1 <0> 0.0800 47 H22 -3.8374 4.6960 -0.4403 H 1 <0> 0.1070 48 H23 -5.5079 5.4225 1.1409 H 1 <0> 0.1107 49 H24 -6.3859 3.2050 2.3564 H 1 <0> 0.0965 50 H25 -4.6594 2.7281 2.4923 H 1 <0> 0.0813 51 H26 -4.2734 4.8731 3.9647 H 1 <0> 0.1034 52 H27 -6.1342 4.9937 5.4987 H 1 <0> 0.1059 53 H28 -8.3272 4.8845 4.0773 H 1 <0> 0.0715 54 H29 -7.5511 3.6242 3.0595 H 1 <0> 0.0779 55 H30 -7.4015 2.1193 5.0373 H 1 <0> 0.0626 56 H31 -8.1775 3.3796 6.0551 H 1 <0> 0.0626 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 33 1 16 8 34 1 17 9 10 2 18 9 35 1 19 10 11 1 20 10 36 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC03869395 27 27 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 0.5393 5.0879 1.4074 C.3 1 <0> 0.1450 2 C2 0.6279 3.5618 1.3444 C.3 1 <0> 0.1089 3 H1 1.1517 3.1914 2.2256 H 1 <0> 0.0746 4 C3 1.3916 3.1463 0.0843 C.3 1 <0> 0.0895 5 H2 2.4107 3.5300 0.1318 H 1 <0> 0.0722 6 C4 1.4239 1.6173 -0.0029 C.3 1 <0> 0.0767 7 H3 1.9680 1.2148 0.8515 H 1 <0> 0.0766 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0678 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0577 10 C6 -0.7222 1.5809 1.2711 C.3 1 <0> 0.2314 11 H5 -0.2161 1.1844 2.1513 H 1 <0> 0.0494 12 O1 -0.6894 3.0091 1.3054 O.3 1 <0> -0.3602 13 O2 -2.0799 1.1355 1.2606 O.3 1 <0> -0.5532 14 O3 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5228 15 O4 2.0717 1.2193 -1.2128 O.3 1 <0> -0.5496 16 O5 0.7349 3.6766 -1.0687 O.3 1 <0> -0.5182 17 O6 -0.0701 5.4792 2.6393 O.3 1 <0> -0.7564 18 P1 -0.3233 7.0172 3.0426 P.3 1 <0> 2.1359 19 O7 0.9531 7.7628 2.9702 O.2 1 <0> -1.1675 20 H6 1.5413 5.5128 1.3466 H 1 <0> 0.0506 21 H7 -0.0609 5.4517 0.5735 H 1 <0> 0.0562 22 H8 -2.5910 1.4133 2.0331 H 1 <0> 0.3954 23 H9 -1.6247 1.2633 -1.2050 H 1 <0> 0.3761 24 H10 2.1216 0.2614 -1.3356 H 1 <0> 0.3750 25 H11 1.1629 3.4479 -1.9051 H 1 <0> 0.3702 26 O8 -1.3854 7.6711 2.0245 O.3 1 <0> -1.1995 27 O9 -0.9031 7.0900 4.5429 O.3 1 <0> -1.1817 @BOND 1 1 2 1 2 1 17 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 25 1 24 17 18 1 25 18 19 2 26 18 26 1 27 18 27 1 @MOLECULE ZINC00043478 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0181 1.5023 0.0153 C.3 1 <0> -0.1040 2 C2 0.0021 -0.0045 -0.0030 C.2 1 <0> 0.1953 3 C3 -1.1810 -0.6289 -0.0020 C.2 1 <0> -0.3144 4 S1 -1.2586 -2.3939 0.0159 S.3 1 <0> -0.1240 5 C4 0.4554 -2.8613 -0.3873 C.3 1 <0> -0.1415 6 C5 1.3781 -1.9357 0.4238 C.3 1 <0> 0.0553 7 O1 1.1994 -0.5955 -0.0243 O.3 1 <0> -0.3008 8 C6 -2.4184 0.1546 -0.0152 C.2 1 <0> 0.5928 9 O2 -2.3686 1.3709 -0.0272 O.2 1 <0> -0.5173 10 N1 -3.6122 -0.4709 -0.0142 N.am 1 <0> -0.6659 11 C7 -4.7922 0.2746 0.0711 C.ar 1 <0> 0.1449 12 C8 -4.8774 1.5158 -0.5464 C.ar 1 <0> -0.1205 13 C9 -6.0442 2.2497 -0.4602 C.ar 1 <0> -0.1021 14 C10 -7.1268 1.7501 0.2404 C.ar 1 <0> -0.1346 15 C11 -7.0452 0.5147 0.8563 C.ar 1 <0> -0.1012 16 C12 -5.8834 -0.2269 0.7687 C.ar 1 <0> -0.1452 17 H1 1.0045 1.8795 0.0078 H 1 <0> 0.0695 18 H2 -0.5473 1.8693 -0.8641 H 1 <0> 0.1040 19 H3 -0.5263 1.8479 0.9156 H 1 <0> 0.1030 20 H4 0.6327 -3.9001 -0.1085 H 1 <0> 0.1323 21 H5 0.6367 -2.7255 -1.4535 H 1 <0> 0.1056 22 H6 1.1262 -2.0062 1.4820 H 1 <0> 0.0855 23 H7 2.4158 -2.2336 0.2745 H 1 <0> 0.1318 24 H8 -3.6529 -1.4383 -0.0727 H 1 <0> 0.4116 25 H9 -4.0320 1.9069 -1.0931 H 1 <0> 0.1391 26 H10 -6.1111 3.2148 -0.9401 H 1 <0> 0.1260 27 H11 -8.0378 2.3263 0.3069 H 1 <0> 0.1235 28 H12 -7.8925 0.1274 1.4027 H 1 <0> 0.1266 29 H13 -5.8219 -1.1937 1.2462 H 1 <0> 0.1247 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 8 1 9 4 5 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 22 1 15 6 23 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 24 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 25 1 24 13 14 ar 25 13 26 1 26 14 15 ar 27 14 27 1 28 15 16 ar 29 15 28 1 30 16 29 1 @MOLECULE ZINC03869396 27 27 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -1.3666 3.6396 -2.5339 C.3 1 <0> 0.1441 2 C2 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.1001 3 H1 -1.2105 3.5201 -0.3884 H 1 <0> 0.0892 4 C3 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0869 5 H2 -0.2594 1.2004 -2.1312 H 1 <0> 0.0766 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0898 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0581 8 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0547 9 H4 1.9516 1.2234 -0.8711 H 1 <0> 0.0822 10 C6 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2266 11 H5 2.4123 3.5290 -0.1250 H 1 <0> 0.0903 12 O1 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3648 13 O2 0.7472 3.6650 1.0909 O.3 1 <0> -0.5588 14 O3 2.0935 1.2087 1.1913 O.3 1 <0> -0.5555 15 O4 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5240 16 O5 -2.1058 1.1649 -1.2020 O.3 1 <0> -0.5317 17 O6 -1.4199 5.0672 -2.5011 O.3 1 <0> -0.7540 18 P1 -2.0674 5.9479 -3.6831 P.3 1 <0> 2.1362 19 O7 -1.4225 5.5986 -4.9686 O.2 1 <0> -1.1672 20 H6 -0.7954 3.3172 -3.4045 H 1 <0> 0.0365 21 H7 -2.3787 3.2395 -2.5950 H 1 <0> 0.0602 22 H8 0.6917 4.6302 1.1133 H 1 <0> 0.3852 23 H9 3.0099 1.5113 1.2516 H 1 <0> 0.3798 24 H10 -0.2724 1.2647 2.0085 H 1 <0> 0.3735 25 H11 -2.2144 0.2042 -1.1808 H 1 <0> 0.3698 26 O8 -3.6460 5.6452 -3.7750 O.3 1 <0> -1.2019 27 O9 -1.8379 7.5114 -3.3749 O.3 1 <0> -1.1817 @BOND 1 1 2 1 2 1 17 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 25 1 24 17 18 1 25 18 19 2 26 18 26 1 27 18 27 1 @MOLECULE ZINC03869397 27 27 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 0.8845 -2.0301 1.1697 C.3 1 <0> 0.1456 2 C2 0.8084 -0.5023 1.2042 C.3 1 <0> 0.1100 3 H1 0.3216 -0.1832 2.1258 H 1 <0> 0.0720 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0893 5 H2 0.4658 -0.3570 -0.9191 H 1 <0> 0.0841 6 C4 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0806 7 H3 -0.5266 1.8804 0.9080 H 1 <0> 0.0800 8 C5 1.4223 2.0468 -0.0005 C.3 1 <0> 0.0627 9 H4 1.4178 3.1351 0.0612 H 1 <0> 0.0665 10 C6 2.1738 1.4693 1.2018 C.3 1 <0> 0.2293 11 H5 1.7051 1.8143 2.1234 H 1 <0> 0.0561 12 O1 2.1285 0.0420 1.1493 O.3 1 <0> -0.3640 13 O2 3.5344 1.9046 1.1672 O.3 1 <0> -0.5528 14 O3 2.0679 1.6384 -1.2082 O.3 1 <0> -0.5387 15 O4 -0.7069 2.0027 -1.1483 O.3 1 <0> -0.5494 16 O5 -1.3355 -0.5002 0.0838 O.3 1 <0> -0.5461 17 O6 1.5358 -2.5013 2.3512 O.3 1 <0> -0.7551 18 P1 1.7892 -4.0631 2.6491 P.3 1 <0> 2.1352 19 O7 0.5038 -4.7935 2.5795 O.2 1 <0> -1.1660 20 H6 -0.1230 -2.4431 1.1210 H 1 <0> 0.0650 21 H7 1.4495 -2.3460 0.2928 H 1 <0> 0.0426 22 H8 4.0715 1.5750 1.9007 H 1 <0> 0.3974 23 H9 2.9859 1.9333 -1.2826 H 1 <0> 0.3829 24 H10 -0.7580 2.9665 -1.2078 H 1 <0> 0.3750 25 H11 -1.9046 -0.2191 -0.6457 H 1 <0> 0.3791 26 O8 2.8059 -4.6605 1.5531 O.3 1 <0> -1.2004 27 O9 2.4240 -4.2329 4.1189 O.3 1 <0> -1.1811 @BOND 1 1 2 1 2 1 17 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 25 1 24 17 18 1 25 18 19 2 26 18 26 1 27 18 27 1 @MOLECULE ZINC03869398 27 27 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -3.5633 -0.6633 -1.2903 C.3 1 <0> 0.1426 2 C2 -2.1467 -0.0857 -1.2652 C.3 1 <0> 0.1049 3 H1 -2.1975 1.0029 -1.2886 H 1 <0> 0.0922 4 C3 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.0810 5 H2 -1.9618 -0.1428 0.8819 H 1 <0> 0.0825 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0933 7 H3 0.5318 -0.3664 0.8831 H 1 <0> 0.0579 8 C5 0.7090 -0.5000 -1.2632 C.3 1 <0> 0.0579 9 H4 0.7675 -1.5883 -1.2449 H 1 <0> 0.0869 10 C6 -0.0862 -0.0510 -2.4919 C.3 1 <0> 0.2287 11 H5 0.3890 -0.4375 -3.3935 H 1 <0> 0.0875 12 O1 -1.4209 -0.5538 -2.4037 O.3 1 <0> -0.3602 13 O2 -0.1172 1.3767 -2.5441 O.3 1 <0> -0.5628 14 O3 2.0269 0.0494 -1.3203 O.3 1 <0> -0.5598 15 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5336 16 O5 -1.4143 -1.9637 0.0721 O.3 1 <0> -0.5351 17 O6 -4.2671 -0.1497 -2.4230 O.3 1 <0> -0.7552 18 P1 -5.7898 -0.5468 -2.7631 P.3 1 <0> 2.1368 19 O7 -6.6479 -0.2597 -1.5919 O.2 1 <0> -1.1682 20 H6 -3.5114 -1.7500 -1.3568 H 1 <0> 0.0498 21 H7 -4.0875 -0.3797 -0.3776 H 1 <0> 0.0473 22 H8 -0.6064 1.7321 -3.2988 H 1 <0> 0.3839 23 H9 2.5333 -0.2232 -2.0977 H 1 <0> 0.3790 24 H10 0.8606 1.8301 0.0037 H 1 <0> 0.3796 25 H11 -0.9731 -2.3187 0.8560 H 1 <0> 0.3666 26 O8 -6.2994 0.3129 -4.0254 O.3 1 <0> -1.1820 27 O9 -5.8695 -2.1158 -3.1150 O.3 1 <0> -1.2013 @BOND 1 1 2 1 2 1 17 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 25 1 24 17 18 1 25 18 19 2 26 18 26 1 27 18 27 1 @MOLECULE ZINC13513592 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1557 1.7411 0.0739 C.3 1 <0> -0.1464 2 C2 0.0528 0.2146 0.0624 C.3 1 <0> -0.0259 3 C3 -1.4180 -0.1226 0.0897 C.3 1 <0> -0.1054 4 C4 -1.6959 -1.4547 0.7856 C.3 1 <0> -0.1684 5 C5 -1.0815 -1.3844 2.1709 C.2 1 <0> 0.3886 6 O1 -1.7198 -1.6409 3.1702 O.2 1 <0> -0.4580 7 C6 0.3324 -0.9878 2.2314 C.2 1 <0> -0.2448 8 C7 0.8474 -0.2785 1.2310 C.2 1 <0> -0.0198 9 C8 2.3329 0.0400 1.2520 C.3 1 <0> -0.0970 10 C9 2.9295 -0.4323 -0.0787 C.3 1 <0> -0.1120 11 C10 2.1751 0.2079 -1.2440 C.3 1 <0> -0.0824 12 H1 2.2165 1.2935 -1.1554 H 1 <0> 0.1012 13 C11 0.7088 -0.2564 -1.2362 C.3 1 <0> -0.0570 14 H2 0.6763 -1.3450 -1.2808 H 1 <0> 0.0811 15 C12 -0.0617 0.3026 -2.4287 C.3 1 <0> 0.1098 16 H3 -1.0661 -0.1209 -2.4334 H 1 <0> 0.0612 17 C13 0.6305 -0.0334 -3.7591 C.3 1 <0> -0.1386 18 C14 2.0369 0.5305 -3.6891 C.3 1 <0> -0.0471 19 C15 2.7933 -0.2208 -2.5622 C.3 1 <0> -0.0795 20 H4 2.6868 -1.2970 -2.6979 H 1 <0> 0.0761 21 C16 4.2422 0.2202 -2.7952 C.3 1 <0> -0.1130 22 C17 4.3734 0.1791 -4.3422 C.3 1 <0> -0.1164 23 C18 2.9213 0.3041 -4.9108 C.3 1 <0> -0.1278 24 H5 2.6147 -0.6002 -5.4365 H 1 <0> 0.0986 25 C19 2.8524 1.4940 -5.8330 C.2 1 <0> 0.3616 26 O2 3.6759 2.3730 -5.7470 O.2 1 <0> -0.4246 27 C20 1.7557 1.5869 -6.8624 C.3 1 <0> 0.0246 28 O3 1.9039 2.7967 -7.6084 O.3 1 <0> -0.5544 29 C21 1.9809 2.0234 -3.3589 C.3 1 <0> -0.1642 30 O4 -0.1555 1.7227 -2.2991 O.3 1 <0> -0.5432 31 H6 1.1277 2.0427 -0.3163 H 1 <0> 0.0682 32 H7 -0.6328 2.1631 -0.5492 H 1 <0> 0.0918 33 H8 0.0454 2.1049 1.0955 H 1 <0> 0.0394 34 H9 -1.9521 0.6688 0.6155 H 1 <0> 0.0717 35 H10 -1.7873 -0.1754 -0.9345 H 1 <0> 0.0841 36 H11 -2.7714 -1.6130 0.8655 H 1 <0> 0.0909 37 H12 -1.2422 -2.2689 0.2205 H 1 <0> 0.0969 38 H13 0.9473 -1.2793 3.0700 H 1 <0> 0.1349 39 H14 2.4788 1.1146 1.3616 H 1 <0> 0.0832 40 H15 2.8117 -0.4849 2.0786 H 1 <0> 0.0772 41 H16 3.9800 -0.1457 -0.1264 H 1 <0> 0.0726 42 H17 2.8481 -1.5171 -0.1471 H 1 <0> 0.0647 43 H18 0.6704 -1.1143 -3.8940 H 1 <0> 0.0768 44 H19 0.0878 0.4249 -4.5859 H 1 <0> 0.0685 45 H20 4.4025 1.2315 -2.4213 H 1 <0> 0.0715 46 H21 4.9376 -0.4787 -2.3305 H 1 <0> 0.0690 47 H22 5.0012 1.0010 -4.6864 H 1 <0> 0.0827 48 H23 4.7986 -0.7741 -4.6564 H 1 <0> 0.0674 49 H24 1.8181 0.7337 -7.5378 H 1 <0> 0.0781 50 H25 0.7870 1.5847 -6.3626 H 1 <0> 0.0776 51 H26 1.2305 2.9231 -8.2908 H 1 <0> 0.3845 52 H27 1.6549 2.1554 -2.3272 H 1 <0> 0.1074 53 H28 2.9712 2.4609 -3.4858 H 1 <0> 0.0516 54 H29 1.2769 2.5175 -4.0285 H 1 <0> 0.0459 55 H30 -0.6332 2.1529 -3.0214 H 1 <0> 0.3664 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @MOLECULE ZINC02000305 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0228 1.5124 0.0371 C.3 1 <0> -0.1546 2 C2 0.0025 -0.0173 0.0202 C.3 1 <0> -0.0898 3 H1 -1.0189 -0.3977 0.0302 H 1 <0> 0.0713 4 C3 0.7147 -0.5017 -1.2444 C.3 1 <0> -0.1186 5 C4 2.1484 0.0323 -1.2584 C.3 1 <0> -0.1195 6 C5 2.8952 -0.4791 -0.0249 C.3 1 <0> -0.0725 7 H2 2.9133 -1.5689 -0.0369 H 1 <0> 0.0742 8 C6 2.1830 0.0052 1.2396 C.3 1 <0> 0.1060 9 H3 2.1650 1.0950 1.2517 H 1 <0> 0.0598 10 C7 0.7493 -0.5287 1.2537 C.3 1 <0> -0.1480 11 O1 2.8806 -0.4724 2.3918 O.3 1 <0> -0.5666 12 C8 4.3290 0.0548 -0.0390 C.3 1 <0> -0.0904 13 C9 5.0825 -0.5385 -1.2311 C.3 1 <0> -0.1493 14 C10 4.3041 1.5799 -0.1593 C.3 1 <0> -0.1513 15 H4 0.9986 1.8928 0.0271 H 1 <0> 0.0605 16 H5 -0.5548 1.8767 -0.8417 H 1 <0> 0.0560 17 H6 -0.5302 1.8574 0.9380 H 1 <0> 0.0533 18 H7 0.7327 -1.5915 -1.2564 H 1 <0> 0.0626 19 H8 0.1826 -0.1374 -2.1232 H 1 <0> 0.0645 20 H9 2.6558 -0.3128 -2.1593 H 1 <0> 0.0697 21 H10 2.1304 1.1221 -1.2464 H 1 <0> 0.0715 22 H11 0.2419 -0.1837 2.1546 H 1 <0> 0.0633 23 H12 0.7673 -1.6185 1.2417 H 1 <0> 0.0694 24 H13 2.4839 -0.2029 3.2315 H 1 <0> 0.3758 25 H14 4.8313 -0.2285 0.8859 H 1 <0> 0.0781 26 H15 4.6357 -0.1798 -2.1583 H 1 <0> 0.0550 27 H16 6.1278 -0.2323 -1.1891 H 1 <0> 0.0535 28 H17 5.0208 -1.6262 -1.1950 H 1 <0> 0.0534 29 H18 3.7672 2.0026 0.6900 H 1 <0> 0.0529 30 H19 5.3255 1.9603 -0.1693 H 1 <0> 0.0531 31 H20 3.8017 1.8633 -1.0842 H 1 <0> 0.0567 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE ZINC18164733 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1833 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0715 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0678 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0957 5 H2 0.1430 -0.2121 -2.1375 H 1 <0> 0.1160 6 C4 0.8493 -2.0210 -1.2049 C.3 1 <0> 0.0548 7 H3 1.4245 -2.3064 -0.3242 H 1 <0> 0.1261 8 C5 1.5654 -2.5144 -2.4637 C.3 1 <0> 0.0100 9 H4 2.5880 -2.1371 -2.4715 H 1 <0> 0.1436 10 C6 1.5858 -4.0212 -2.4720 C.2 1 <0> 0.3222 11 O1 1.0625 -4.6272 -3.3760 O.2 1 <0> -0.4440 12 O2 0.8742 -2.0410 -3.6214 O.3 1 <0> -0.5357 13 O3 -0.4514 -2.6089 -1.1355 O.3 1 <0> -0.5474 14 O4 2.0188 0.0904 -1.3262 O.3 1 <0> -0.5448 15 O5 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5691 16 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0715 17 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0663 18 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0588 19 H8 2.0685 -4.5592 -1.6695 H 1 <0> 0.1039 20 H9 -0.0440 -2.3385 -3.6804 H 1 <0> 0.3749 21 H10 -1.0196 -2.3968 -1.8887 H 1 <0> 0.3746 22 H11 2.5870 -0.1217 -0.5731 H 1 <0> 0.3817 23 H12 0.2938 -0.2021 1.9962 H 1 <0> 0.3850 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 @MOLECULE ZINC08552145 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0472 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0830 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1165 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0487 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1272 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0134 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1404 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.3207 9 O1 -3.2647 -3.1859 -0.9301 O.2 1 <0> -0.4415 10 O2 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5189 11 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5511 12 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5267 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5653 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0549 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0556 16 H6 -3.4711 -2.3856 0.8715 H 1 <0> 0.1036 17 H7 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3711 18 H8 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3749 19 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3641 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 19 13 20 1 @MOLECULE ZINC01532739 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.2080 4.9148 -1.2278 C.3 1 <0> 0.0335 2 C2 1.5602 5.6302 -1.2873 C.3 1 <0> 0.0430 3 H1 1.4024 6.7086 -1.3023 H 1 <0> 0.0646 4 C3 2.3846 5.2506 -0.0533 C.3 1 <0> 0.0823 5 H2 3.3700 5.7122 -0.1170 H 1 <0> 0.0698 6 C4 2.5347 3.7271 -0.0021 C.3 1 <0> 0.1098 7 H3 3.0729 3.4443 0.9026 H 1 <0> 0.0784 8 C5 1.1449 3.0852 0.0077 C.3 1 <0> 0.3037 9 O1 0.4201 3.5037 -1.1506 O.3 1 <0> -0.3667 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0665 11 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5678 12 O3 0.4408 3.4911 1.1831 O.3 1 <0> -0.5457 13 O4 3.2592 3.2798 -1.1498 O.3 1 <0> -0.5253 14 O5 1.7173 5.7051 1.1257 O.3 1 <0> -0.5294 15 O6 2.2589 5.2333 -2.4689 O.3 1 <0> -0.5409 16 H4 -0.3414 5.2485 -0.3475 H 1 <0> 0.0716 17 H5 -0.3661 5.1476 -2.1246 H 1 <0> 0.0962 18 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0667 19 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0723 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3856 21 H9 -0.4498 3.1214 1.2554 H 1 <0> 0.3888 22 H10 4.1507 3.6477 -1.2201 H 1 <0> 0.3853 23 H11 1.5882 6.6628 1.1602 H 1 <0> 0.3780 24 H12 1.7936 5.4434 -3.2902 H 1 <0> 0.3798 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC04349776 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3897 0.0097 C.ar 1 <0> -0.0902 2 C2 1.1691 2.0941 0.0021 C.ar 1 <0> -0.1446 3 C3 2.3804 1.4165 -0.0135 C.ar 1 <0> 0.1109 4 C4 2.4026 0.0286 -0.0217 C.ar 1 <0> -0.1436 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0706 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0377 7 C7 -1.2713 -0.7647 0.0106 C.2 1 <0> -0.2376 8 C8 -2.1308 -0.6985 -1.0391 C.2 1 <0> 0.1258 9 O1 -3.2790 -1.3788 -1.0759 O.3 1 <0> -0.2138 10 C9 -3.8133 -1.9283 0.0323 C.ar 1 <0> 0.1916 11 C10 -5.1371 -2.3448 0.0457 C.ar 1 <0> -0.1859 12 C11 -5.6741 -2.9171 1.1876 C.ar 1 <0> 0.2060 13 C12 -4.9001 -3.0841 2.3313 C.ar 1 <0> -0.2393 14 C13 -3.5799 -2.6737 2.3405 C.ar 1 <0> 0.2400 15 C14 -3.0336 -2.0875 1.1922 C.ar 1 <0> -0.2806 16 C15 -1.6367 -1.6192 1.1574 C.2 1 <0> 0.4351 17 O2 -0.8325 -1.9156 2.0245 O.2 1 <0> -0.4403 18 O3 -2.8202 -2.8370 3.4529 O.3 1 <0> -0.4774 19 O4 -6.9707 -3.3190 1.1905 O.3 1 <0> -0.3206 20 C16 -7.4666 -3.9017 2.3974 C.3 1 <0> 0.2108 21 H1 -7.3006 -3.2151 3.2275 H 1 <0> 0.1202 22 C17 -8.9659 -4.1756 2.2535 C.3 1 <0> 0.0682 23 H2 -9.4849 -3.2468 2.0169 H 1 <0> 0.0791 24 C18 -9.1862 -5.1870 1.1243 C.3 1 <0> 0.0810 25 H3 -8.8442 -4.7607 0.1812 H 1 <0> 0.0864 26 C19 -8.3896 -6.4590 1.4304 C.3 1 <0> 0.0927 27 H4 -8.4963 -7.1631 0.6052 H 1 <0> 0.0736 28 C20 -6.9125 -6.0968 1.6061 C.3 1 <0> 0.1026 29 H5 -6.5270 -5.6811 0.6752 H 1 <0> 0.0849 30 O5 -6.7812 -5.1298 2.6503 O.3 1 <0> -0.3471 31 C21 -6.1191 -7.3531 1.9711 C.3 1 <0> 0.0893 32 O6 -4.7259 -7.0388 2.0209 O.3 1 <0> -0.5681 33 O7 -8.8829 -7.0537 2.6325 O.3 1 <0> -0.5323 34 O8 -10.5766 -5.5028 1.0299 O.3 1 <0> -0.5511 35 O9 -9.4739 -4.7077 3.4786 O.3 1 <0> -0.5131 36 O10 3.5472 2.1134 -0.0214 O.3 1 <0> -0.5000 37 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1284 38 H7 1.1551 3.1740 0.0081 H 1 <0> 0.1322 39 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1322 40 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1280 41 H10 -1.8749 -0.0692 -1.8787 H 1 <0> 0.2014 42 H11 -5.7497 -2.2223 -0.8352 H 1 <0> 0.1536 43 H12 -5.3310 -3.5346 3.2132 H 1 <0> 0.1542 44 H13 -2.3502 -3.6814 3.4877 H 1 <0> 0.4067 45 H14 -6.4443 -7.7179 2.9454 H 1 <0> 0.0691 46 H15 -6.2912 -8.1229 1.2189 H 1 <0> 0.0631 47 H16 -4.1611 -7.7903 2.2473 H 1 <0> 0.3837 48 H17 -9.8160 -7.3045 2.5930 H 1 <0> 0.3855 49 H18 -11.1414 -4.7403 0.8434 H 1 <0> 0.3865 50 H19 -9.3633 -4.1200 4.2385 H 1 <0> 0.3782 51 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 20 1 32 20 21 1 33 20 30 1 34 20 22 1 35 22 23 1 36 22 24 1 37 22 35 1 38 24 25 1 39 24 26 1 40 24 34 1 41 26 27 1 42 26 28 1 43 26 33 1 44 28 29 1 45 28 30 1 46 28 31 1 47 31 32 1 48 31 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC04349797 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0260 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3165 3 C2 0.6259 -0.6184 1.0416 C.ar 1 <0> 0.1335 4 C3 1.2018 0.1413 2.0504 C.ar 1 <0> -0.2086 5 C4 1.8360 -0.4792 3.1065 C.ar 1 <0> -0.0661 6 C5 1.8977 -1.8706 3.1602 C.ar 1 <0> -0.0679 7 C6 1.3180 -2.6307 2.1458 C.ar 1 <0> -0.0474 8 C7 0.6807 -2.0044 1.0951 C.ar 1 <0> -0.1500 9 C8 2.5794 -2.5411 4.2943 C.2 1 <0> -0.2336 10 C9 2.0923 -2.4417 5.5590 C.2 1 <0> 0.1249 11 O2 2.6672 -3.0418 6.6033 O.3 1 <0> -0.2164 12 C10 3.9219 -3.5276 6.5400 C.ar 1 <0> 0.1763 13 C11 4.6129 -3.8569 7.6991 C.ar 1 <0> -0.1763 14 C12 5.8984 -4.3634 7.6138 C.ar 1 <0> 0.1890 15 C13 6.5089 -4.5476 6.3748 C.ar 1 <0> -0.2059 16 C14 5.8454 -4.2251 5.2251 C.ar 1 <0> 0.0084 17 C15 4.5513 -3.7103 5.2957 C.ar 1 <0> -0.2482 18 C16 3.8013 -3.3393 4.0793 C.2 1 <0> 0.4317 19 O3 4.1704 -3.6688 2.9653 O.2 1 <0> -0.4503 20 O4 6.5711 -4.6834 8.7485 O.3 1 <0> -0.3236 21 C17 7.8939 -5.2015 8.5942 C.3 1 <0> 0.2115 22 H1 8.4909 -4.5046 8.0060 H 1 <0> 0.1194 23 C18 8.5343 -5.3852 9.9726 C.3 1 <0> 0.0681 24 H2 8.5387 -4.4324 10.5021 H 1 <0> 0.0784 25 C19 7.7236 -6.4107 10.7710 C.3 1 <0> 0.0811 26 H3 6.7143 -6.0320 10.9322 H 1 <0> 0.0862 27 C20 7.6591 -7.7213 9.9807 C.3 1 <0> 0.0928 28 H4 7.0376 -8.4392 10.5160 H 1 <0> 0.0733 29 C21 7.0526 -7.4474 8.6020 C.3 1 <0> 0.1032 30 H5 6.0325 -7.0816 8.7198 H 1 <0> 0.0847 31 O5 7.8367 -6.4628 7.9249 O.3 1 <0> -0.3473 32 C22 7.0397 -8.7404 7.7842 C.3 1 <0> 0.0890 33 O6 6.3689 -8.5124 6.5432 O.3 1 <0> -0.5666 34 O7 8.9771 -8.2516 9.8271 O.3 1 <0> -0.5322 35 O8 8.3546 -6.6416 12.0322 O.3 1 <0> -0.5513 36 O9 9.8761 -5.8515 9.8175 O.3 1 <0> -0.5132 37 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0565 38 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.1016 39 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0565 40 H9 1.1536 1.2194 2.0082 H 1 <0> 0.1312 41 H10 2.2845 0.1125 3.8908 H 1 <0> 0.1261 42 H11 1.3642 -3.7090 2.1846 H 1 <0> 0.1308 43 H12 0.2278 -2.5928 0.3108 H 1 <0> 0.1344 44 H13 1.2030 -1.8521 5.7261 H 1 <0> 0.1996 45 H14 4.1486 -3.7179 8.6642 H 1 <0> 0.1508 46 H15 7.5111 -4.9467 6.3232 H 1 <0> 0.1474 47 H16 6.3209 -4.3680 4.2660 H 1 <0> 0.1450 48 H17 8.0642 -9.0580 7.5905 H 1 <0> 0.0687 49 H18 6.5176 -9.5179 8.3420 H 1 <0> 0.0624 50 H19 6.3230 -9.2914 5.9720 H 1 <0> 0.3837 51 H20 9.4232 -8.4447 10.6630 H 1 <0> 0.3852 52 H21 8.4342 -5.8506 12.5828 H 1 <0> 0.3862 53 H22 10.4455 -5.2517 9.3165 H 1 <0> 0.3778 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 42 1 16 8 43 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 44 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 45 1 26 14 15 ar 27 14 20 1 28 15 16 ar 29 15 46 1 30 16 17 ar 31 16 47 1 32 17 18 1 33 18 19 2 34 20 21 1 35 21 22 1 36 21 31 1 37 21 23 1 38 23 24 1 39 23 25 1 40 23 36 1 41 25 26 1 42 25 27 1 43 25 35 1 44 27 28 1 45 27 29 1 46 27 34 1 47 29 30 1 48 29 31 1 49 29 32 1 50 32 33 1 51 32 48 1 52 32 49 1 53 33 50 1 54 34 51 1 55 35 52 1 56 36 53 1 @MOLECULE ZINC18205257 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1053 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0819 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1096 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0501 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1149 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0417 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1417 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.3356 9 O1 -3.1033 -3.0374 -1.4352 O.2 1 <0> -0.4269 10 C6 -3.8225 -2.5354 0.7511 C.3 1 <0> 0.0241 11 O2 -5.0582 -3.0816 0.2855 O.3 1 <0> -0.5554 12 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5298 13 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5442 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5430 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7498 16 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1283 17 O7 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1888 18 O8 1.1966 4.2306 1.3521 O.3 1 <0> -1.1883 19 O9 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1673 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0512 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0336 22 H6 -3.4643 -3.1185 1.5995 H 1 <0> 0.0825 23 H7 -3.9759 -1.5013 1.0598 H 1 <0> 0.0879 24 H8 -5.7622 -3.0831 0.9484 H 1 <0> 0.3818 25 H9 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3782 26 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3781 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3669 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 @MOLECULE ZINC04654858 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2269 1.4922 0.1478 C.3 1 <0> -0.1545 2 C2 0.0030 -0.0133 0.0008 C.3 1 <0> -0.0847 3 H1 0.5244 -0.2114 -0.9357 H 1 <0> 0.0744 4 C3 -1.3449 -0.7371 -0.0028 C.3 1 <0> -0.1129 5 C4 -2.1411 -0.3262 -1.2431 C.3 1 <0> -0.1545 6 C5 -3.4890 -1.0501 -1.2467 C.3 1 <0> 0.1099 7 H2 -3.3244 -2.1250 -1.1723 H 1 <0> 0.0951 8 C6 -4.2327 -0.7367 -2.5466 C.3 1 <0> -0.1284 9 C7 -3.3973 -1.2083 -3.7385 C.3 1 <0> -0.1500 10 C8 -5.5806 -1.4605 -2.5502 C.3 1 <0> -0.1447 11 O1 -4.2693 -0.6096 -0.1335 O.3 1 <0> -0.5592 12 C9 0.8491 -0.5168 1.1719 C.3 1 <0> -0.0717 13 H3 0.3741 -0.2591 2.1185 H 1 <0> 0.0695 14 C10 1.0474 -2.0497 1.0707 C.3 1 <0> -0.1204 15 C11 2.5812 -2.2916 1.0356 C.3 1 <0> -0.1165 16 C12 3.1416 -1.0381 1.7165 C.3 1 <0> -0.0830 17 H4 2.9923 -1.0938 2.7948 H 1 <0> 0.0716 18 C13 2.2518 0.0789 1.1050 C.3 1 <0> -0.0547 19 C14 2.4903 1.3367 1.9187 C.3 1 <0> -0.1065 20 C15 3.9559 1.7445 1.7025 C.3 1 <0> -0.1201 21 C16 4.9183 0.6280 2.0981 C.3 1 <0> -0.0669 22 H5 4.8312 0.4637 3.1721 H 1 <0> 0.0627 23 C17 4.5892 -0.7065 1.4016 C.3 1 <0> -0.0687 24 H6 4.7272 -0.6058 0.3251 H 1 <0> 0.0810 25 C18 5.5008 -1.7986 1.9721 C.3 1 <0> -0.0828 26 C19 6.9334 -1.3818 1.8083 C.2 1 <0> -0.1538 27 C20 7.3063 -0.1373 1.7443 C.2 1 <0> -0.1060 28 C21 6.3460 1.0491 1.7925 C.3 1 <0> -0.0115 29 C22 6.8385 2.0391 2.8521 C.3 1 <0> -0.1054 30 C23 8.2812 2.4412 2.5396 C.3 1 <0> -0.1126 31 C24 9.1876 1.2114 2.6164 C.3 1 <0> 0.1096 32 H7 9.0897 0.7486 3.5984 H 1 <0> 0.0484 33 C25 8.7876 0.1629 1.5864 C.3 1 <0> -0.1197 34 O2 10.5452 1.6066 2.4091 O.3 1 <0> -0.5681 35 C26 6.3521 1.7742 0.4452 C.3 1 <0> -0.1484 36 C27 2.6463 0.3157 -0.3541 C.3 1 <0> -0.1506 37 H8 0.7343 2.0015 0.2168 H 1 <0> 0.0629 38 H9 -0.7730 1.8627 -0.7196 H 1 <0> 0.0510 39 H10 -0.8058 1.6848 1.0511 H 1 <0> 0.0521 40 H11 -1.1788 -1.8143 -0.0181 H 1 <0> 0.0625 41 H12 -1.9040 -0.4684 0.8934 H 1 <0> 0.0659 42 H13 -2.3072 0.7509 -1.2278 H 1 <0> 0.0657 43 H14 -1.5820 -0.5950 -2.1393 H 1 <0> 0.0729 44 H15 -4.3973 0.3382 -2.6209 H 1 <0> 0.0700 45 H16 -3.2327 -2.2833 -3.6641 H 1 <0> 0.0562 46 H17 -3.9271 -0.9851 -4.6645 H 1 <0> 0.0566 47 H18 -2.4370 -0.6927 -3.7359 H 1 <0> 0.0591 48 H19 -6.1758 -1.1245 -1.7011 H 1 <0> 0.0606 49 H20 -6.1104 -1.2373 -3.4762 H 1 <0> 0.0525 50 H21 -5.4160 -2.5355 -2.4758 H 1 <0> 0.0536 51 H22 -4.4550 0.3394 -0.1343 H 1 <0> 0.3717 52 H23 0.6110 -2.5416 1.9400 H 1 <0> 0.0606 53 H24 0.5882 -2.4269 0.1570 H 1 <0> 0.0656 54 H25 2.8436 -3.1867 1.5995 H 1 <0> 0.0616 55 H26 2.9369 -2.3638 0.0078 H 1 <0> 0.0657 56 H27 1.8289 2.1321 1.5754 H 1 <0> 0.0674 57 H28 2.3129 1.1349 2.9751 H 1 <0> 0.0607 58 H29 4.1058 1.9866 0.6504 H 1 <0> 0.0743 59 H30 4.1710 2.6283 2.3031 H 1 <0> 0.0597 60 H31 5.2814 -1.9398 3.0304 H 1 <0> 0.0719 61 H32 5.3297 -2.7322 1.4363 H 1 <0> 0.0704 62 H33 7.6891 -2.1503 1.7408 H 1 <0> 0.1031 63 H34 6.2041 2.9255 2.8442 H 1 <0> 0.0731 64 H35 6.7964 1.5703 3.8352 H 1 <0> 0.0636 65 H36 8.3302 2.8658 1.5369 H 1 <0> 0.0741 66 H37 8.6156 3.1839 3.2639 H 1 <0> 0.0709 67 H38 9.3630 -0.7551 1.7058 H 1 <0> 0.0725 68 H39 8.9730 0.5874 0.5997 H 1 <0> 0.0759 69 H40 11.1773 0.8756 2.4444 H 1 <0> 0.3779 70 H41 5.7068 2.6508 0.5014 H 1 <0> 0.0652 71 H42 7.3686 2.0861 0.2050 H 1 <0> 0.0568 72 H43 5.9854 1.1021 -0.3307 H 1 <0> 0.0546 73 H44 2.0132 1.0942 -0.7799 H 1 <0> 0.0592 74 H45 3.6893 0.6288 -0.4024 H 1 <0> 0.0614 75 H46 2.5175 -0.6071 -0.9197 H 1 <0> 0.0545 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 10 1 19 8 44 1 20 9 45 1 21 9 46 1 22 9 47 1 23 10 48 1 24 10 49 1 25 10 50 1 26 11 51 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 52 1 32 14 53 1 33 15 16 1 34 15 54 1 35 15 55 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 36 1 41 19 20 1 42 19 56 1 43 19 57 1 44 20 21 1 45 20 58 1 46 20 59 1 47 21 22 1 48 21 28 1 49 21 23 1 50 23 24 1 51 23 25 1 52 25 26 1 53 25 60 1 54 25 61 1 55 26 27 2 56 26 62 1 57 27 33 1 58 27 28 1 59 28 29 1 60 28 35 1 61 29 30 1 62 29 63 1 63 29 64 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 33 1 69 31 34 1 70 33 67 1 71 33 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC00399366 23 22 0 0 0 SMALL USER_CHARGES (2R)-2-acetamido-3-methyl-butanoic acid @ATOM 1 C1 -0.6660 3.1191 -1.2886 C.3 1 <0> -0.1379 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0916 3 C3 -0.1114 0.9981 -2.4870 C.3 1 <0> -0.1333 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1025 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0864 6 C5 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4657 7 O1 -0.1328 2.2701 2.0414 O.co2 1 <0> -0.6366 8 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.6970 9 C6 2.3184 0.9327 -0.6846 C.2 1 <0> 0.5002 10 O2 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5602 11 C7 3.7322 1.4544 -0.6953 C.3 1 <0> -0.1705 12 H2 0.3797 3.4220 -1.3406 H 1 <0> 0.0467 13 H3 -1.1932 3.4802 -2.1717 H 1 <0> 0.0450 14 H4 -1.1229 3.5427 -0.3942 H 1 <0> 0.0576 15 H5 -1.7985 1.2898 -1.1795 H 1 <0> 0.0830 16 H6 -0.1731 -0.0894 -2.4463 H 1 <0> 0.0547 17 H7 -0.6386 1.3592 -3.3700 H 1 <0> 0.0378 18 H8 0.9344 1.3010 -2.5390 H 1 <0> 0.0515 19 H9 1.5832 2.4038 0.4817 H 1 <0> 0.4038 20 H10 4.2851 1.0226 0.1390 H 1 <0> 0.0877 21 H11 4.2145 1.1777 -1.6328 H 1 <0> 0.0857 22 H12 3.7196 2.5401 -0.5998 H 1 <0> 0.0753 23 O3 -1.9966 1.2289 1.4707 O.co2 1 <0> -0.7566 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 23 1 16 8 9 am 17 8 19 1 18 9 10 2 19 9 11 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC00399365 23 22 0 0 0 SMALL USER_CHARGES (2S)-2-acetamido-3-methyl-butanoic acid @ATOM 1 C1 -1.1931 1.9439 2.5136 C.3 1 <0> -0.1441 2 C2 -1.4165 2.8114 1.2733 C.3 1 <0> -0.0800 3 C3 -0.3439 3.9007 1.2129 C.3 1 <0> -0.1556 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0977 5 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0853 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4648 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6319 8 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7016 9 C6 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5086 10 O2 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5569 11 C7 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1647 12 H2 -0.2077 1.4809 2.4605 H 1 <0> 0.0664 13 H3 -1.2551 2.5648 3.4073 H 1 <0> 0.0485 14 H4 -1.9573 1.1678 2.5567 H 1 <0> 0.0440 15 H5 -2.4019 3.2743 1.3264 H 1 <0> 0.0570 16 H6 -0.5031 4.5187 0.3292 H 1 <0> 0.0436 17 H7 -0.4059 4.5217 2.1066 H 1 <0> 0.0371 18 H8 0.6415 3.4378 1.1598 H 1 <0> 0.1056 19 H9 -2.8387 0.7030 0.8562 H 1 <0> 0.3910 20 H10 -4.3338 -0.7151 -0.1203 H 1 <0> 0.0695 21 H11 -4.8380 -0.1413 -1.7280 H 1 <0> 0.0855 22 H12 -3.6668 -1.4741 -1.5857 H 1 <0> 0.0894 23 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7594 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 23 1 16 8 9 am 17 8 19 1 18 9 10 2 19 9 11 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC13542405 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1444 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0982 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1298 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0948 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1012 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0723 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1698 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0627 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5944 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4171 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0504 12 C10 0.2425 -3.5844 -1.4338 C.2 1 <0> 0.1218 13 N2 0.4138 -4.7594 -1.9107 N.2 1 <0> -0.3403 14 O1 1.0017 -5.7693 -1.1110 O.3 1 <0> -0.4202 15 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1233 16 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1255 17 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1198 18 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1226 19 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1690 20 H7 1.1742 -4.1414 0.4036 H 1 <0> 0.0906 21 H8 -0.2127 -3.0396 0.5787 H 1 <0> 0.0935 22 H9 -0.2058 -2.8141 -2.0438 H 1 <0> 0.1782 23 H10 1.0898 -6.6227 -1.5571 H 1 <0> 0.4022 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 2 22 12 22 1 23 13 14 1 24 14 23 1 @MOLECULE ZINC03869418 51 54 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -0.3357 4.4772 2.5905 C.3 1 <0> -0.1592 2 C2 -1.6163 3.6675 2.3507 C.3 1 <0> -0.0348 3 C3 -1.6154 2.7532 3.5488 C.3 1 <0> -0.1123 4 C4 -2.8586 2.8395 4.4208 C.3 1 <0> -0.1477 5 C5 -3.1384 4.3299 4.6736 C.3 1 <0> 0.1031 6 H1 -2.2257 4.8383 4.9812 H 1 <0> 0.0569 7 C6 -3.6379 4.9050 3.3565 C.3 1 <0> -0.1069 8 C7 -2.6289 4.7519 2.2264 C.3 1 <0> -0.0592 9 H2 -2.0353 5.6660 2.2991 H 1 <0> 0.0575 10 C8 -3.3883 4.9312 0.9263 C.3 1 <0> -0.1134 11 C9 -2.7908 4.2344 -0.2901 C.3 1 <0> -0.1102 12 C10 -2.4741 2.8083 0.1656 C.3 1 <0> -0.0704 13 H3 -3.3195 2.4509 0.7910 H 1 <0> 0.0739 14 C11 -1.2441 2.9318 1.0718 C.3 1 <0> -0.0733 15 H4 -0.5038 3.5654 0.5794 H 1 <0> 0.0796 16 C12 -0.6441 1.5489 1.2879 C.3 1 <0> -0.1066 17 C13 0.0149 1.0678 -0.0197 C.3 1 <0> -0.1027 18 C14 -0.7300 1.5946 -1.2134 C.3 1 <0> -0.1147 19 C15 -2.2302 1.8137 -0.9288 C.3 1 <0> -0.0668 20 H5 -2.6952 0.8403 -0.6499 H 1 <0> 0.0756 21 C16 -2.7355 2.2020 -2.3345 C.3 1 <0> -0.1143 22 C17 -1.9365 1.2402 -3.2567 C.3 1 <0> -0.1783 23 C18 -0.8006 0.6679 -2.4128 C.2 1 <0> 0.3751 24 O1 -0.1122 -0.2880 -2.6296 O.2 1 <0> -0.4320 25 C19 -0.0584 2.8696 -1.7280 C.3 1 <0> -0.1465 26 O2 -4.1421 4.4773 5.6810 O.3 1 <0> -0.5691 27 H6 -0.1580 5.1364 1.7408 H 1 <0> 0.0515 28 H7 -0.4472 5.0737 3.4960 H 1 <0> 0.0498 29 H8 0.5082 3.7969 2.7053 H 1 <0> 0.0528 30 H9 -1.5091 1.7179 3.2263 H 1 <0> 0.0745 31 H10 -0.7482 2.9981 4.1713 H 1 <0> 0.0627 32 H11 -2.6793 2.3298 5.3699 H 1 <0> 0.0642 33 H12 -3.7057 2.3800 3.9113 H 1 <0> 0.0708 34 H13 -3.8546 5.9630 3.4955 H 1 <0> 0.0659 35 H14 -4.5561 4.3883 3.0783 H 1 <0> 0.0674 36 H15 -4.4030 4.5528 1.0651 H 1 <0> 0.0592 37 H16 -3.4549 5.9979 0.7059 H 1 <0> 0.0592 38 H17 -1.8862 4.7529 -0.6024 H 1 <0> 0.0659 39 H18 -3.5199 4.2234 -1.1011 H 1 <0> 0.0703 40 H19 -1.4304 0.8424 1.5735 H 1 <0> 0.0644 41 H20 0.1059 1.5796 2.0822 H 1 <0> 0.0675 42 H21 0.0171 -0.0297 -0.0420 H 1 <0> 0.0660 43 H22 1.0560 1.4087 -0.0514 H 1 <0> 0.0674 44 H23 -3.8070 2.0010 -2.4196 H 1 <0> 0.0734 45 H24 -2.5290 3.2408 -2.5700 H 1 <0> 0.0837 46 H25 -2.5411 0.5146 -3.5854 H 1 <0> 0.0834 47 H26 -1.5331 1.7881 -4.1076 H 1 <0> 0.0990 48 H27 1.0009 2.6783 -1.8997 H 1 <0> 0.0589 49 H28 -0.5284 3.1761 -2.6625 H 1 <0> 0.0638 50 H29 -0.1692 3.6625 -0.9884 H 1 <0> 0.0767 51 H30 -3.8851 4.1298 6.5460 H 1 <0> 0.3785 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC03869419 51 54 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -2.5936 -3.3023 -0.2115 C.3 1 <0> -0.1432 2 C2 -2.1289 -2.9168 1.1888 C.3 1 <0> -0.0421 3 C3 -1.7817 -4.1819 1.9825 C.3 1 <0> -0.1066 4 C4 -3.0219 -5.0443 2.1977 C.3 1 <0> -0.1506 5 C5 -4.1089 -4.2535 2.9242 C.3 1 <0> 0.1054 6 H1 -3.7458 -3.9563 3.9091 H 1 <0> 0.0516 7 C6 -4.4631 -3.0009 2.1178 C.3 1 <0> -0.1070 8 C7 -3.2103 -2.1456 1.9586 C.3 1 <0> -0.0712 9 H2 -2.8150 -1.9397 2.9685 H 1 <0> 0.0644 10 C8 -3.5372 -0.8074 1.3094 C.3 1 <0> -0.1133 11 C9 -2.2710 0.0653 1.2170 C.3 1 <0> -0.1092 12 C10 -1.2552 -0.7100 0.3948 C.3 1 <0> -0.0715 13 H3 -1.7616 -0.9732 -0.5532 H 1 <0> 0.0701 14 C11 -0.9055 -2.0088 1.1326 C.3 1 <0> -0.0758 15 H4 -0.6707 -1.7642 2.1777 H 1 <0> 0.0707 16 C12 0.3380 -2.6170 0.5072 C.3 1 <0> -0.1086 17 C13 1.5525 -1.7688 0.9391 C.3 1 <0> -0.1040 18 C14 1.1880 -0.3039 0.9380 C.3 1 <0> -0.1138 19 C15 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0677 20 H5 0.2763 -0.3290 -1.0235 H 1 <0> 0.0723 21 C16 -0.0188 1.5325 0.0105 C.3 1 <0> -0.1129 22 C17 1.4933 1.8909 -0.0020 C.3 1 <0> -0.1786 23 C18 2.2488 0.6178 0.3642 C.2 1 <0> 0.3744 24 O1 3.4184 0.3848 0.2328 O.2 1 <0> -0.4330 25 C19 0.9162 0.1739 2.3658 C.3 1 <0> -0.1411 26 O2 -5.2741 -5.0668 3.0745 O.3 1 <0> -0.5694 27 H6 -2.8365 -2.4012 -0.7746 H 1 <0> 0.0589 28 H7 -1.7983 -3.8461 -0.7213 H 1 <0> 0.0554 29 H8 -3.4781 -3.9352 -0.1393 H 1 <0> 0.0580 30 H9 -1.3663 -3.8920 2.9493 H 1 <0> 0.0615 31 H10 -1.0339 -4.7551 1.4311 H 1 <0> 0.0676 32 H11 -2.7481 -5.9111 2.8115 H 1 <0> 0.0592 33 H12 -3.4043 -5.4097 1.2466 H 1 <0> 0.0728 34 H13 -5.2201 -2.4308 2.6654 H 1 <0> 0.0657 35 H14 -4.8691 -3.2838 1.1520 H 1 <0> 0.0733 36 H15 -4.2767 -0.2826 1.9181 H 1 <0> 0.0620 37 H16 -3.9429 -0.9574 0.3125 H 1 <0> 0.0648 38 H17 -1.8899 0.2526 2.2176 H 1 <0> 0.0651 39 H18 -2.5144 1.0047 0.7239 H 1 <0> 0.0676 40 H19 0.4690 -3.6431 0.8525 H 1 <0> 0.0680 41 H20 0.2546 -2.6069 -0.5805 H 1 <0> 0.0632 42 H21 1.8635 -2.0705 1.9438 H 1 <0> 0.0678 43 H22 2.3814 -1.9457 0.2484 H 1 <0> 0.0667 44 H23 -0.5035 1.9124 -0.8921 H 1 <0> 0.0740 45 H24 -0.5093 1.9260 0.8954 H 1 <0> 0.0816 46 H25 1.7519 2.2134 -0.9126 H 1 <0> 0.0839 47 H26 1.6971 2.6706 0.7303 H 1 <0> 0.0990 48 H27 0.0338 -0.3328 2.7567 H 1 <0> 0.0754 49 H28 1.7757 -0.0555 2.9956 H 1 <0> 0.0587 50 H29 0.7453 1.2504 2.3624 H 1 <0> 0.0627 51 H30 -5.1243 -5.8797 3.5763 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC03869420 51 54 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -2.1713 3.4912 -1.7292 C.3 1 <0> -0.1603 2 C2 -2.2274 2.0341 -1.2546 C.3 1 <0> -0.0278 3 C3 -3.2376 1.4630 -2.2067 C.3 1 <0> -0.1013 4 C4 -2.7508 0.3975 -3.1550 C.3 1 <0> -0.1470 5 C5 -1.3479 0.6839 -3.6549 C.3 1 <0> 0.1127 6 H1 -1.0350 -0.1305 -4.3157 H 1 <0> 0.0494 7 C6 -0.3713 0.7810 -2.5135 C.3 1 <0> -0.1040 8 C7 -0.7971 1.6491 -1.3518 C.3 1 <0> -0.0600 9 H2 -0.2956 2.5963 -1.5599 H 1 <0> 0.0572 10 C8 -0.0778 1.1500 -0.1130 C.3 1 <0> -0.1136 11 C9 -0.6982 1.5797 1.2107 C.3 1 <0> -0.1103 12 C10 -2.1839 1.2270 1.1176 C.3 1 <0> -0.0674 13 H3 -2.2678 0.2194 0.6674 H 1 <0> 0.0725 14 C11 -2.7936 2.2312 0.1363 C.3 1 <0> -0.0730 15 H4 -2.4698 3.2343 0.4294 H 1 <0> 0.0761 16 C12 -4.3092 2.1773 0.2291 C.3 1 <0> -0.1050 17 C13 -4.7761 2.7512 1.5800 C.3 1 <0> -0.1020 18 C14 -3.7488 2.5145 2.6522 C.3 1 <0> -0.1122 19 C15 -2.9222 1.2406 2.4128 C.3 1 <0> -0.0678 20 H5 -3.6258 0.3769 2.4110 H 1 <0> 0.0681 21 C16 -2.1134 1.1440 3.7125 C.3 1 <0> -0.1114 22 C17 -3.1570 1.5663 4.7857 C.3 1 <0> -0.1774 23 C18 -4.3037 2.2380 4.0371 C.2 1 <0> 0.3741 24 O1 -5.4051 2.4979 4.4362 O.2 1 <0> -0.4336 25 C19 -2.8547 3.7480 2.8033 C.3 1 <0> -0.1441 26 O2 -1.3392 1.9028 -4.3987 O.3 1 <0> -0.5639 27 H6 -1.7792 3.5275 -2.7456 H 1 <0> 0.0669 28 H7 -3.1741 3.9181 -1.7112 H 1 <0> 0.0457 29 H8 -1.5208 4.0639 -1.0682 H 1 <0> 0.0438 30 H9 -4.0600 1.0326 -1.6307 H 1 <0> 0.0638 31 H10 -3.6501 2.2824 -2.8012 H 1 <0> 0.0624 32 H11 -2.7627 -0.5686 -2.6466 H 1 <0> 0.0680 33 H12 -3.4302 0.3481 -4.0108 H 1 <0> 0.0629 34 H13 0.5711 1.1690 -2.9007 H 1 <0> 0.0677 35 H14 -0.1900 -0.2265 -2.1364 H 1 <0> 0.0697 36 H15 -0.0600 0.0583 -0.1398 H 1 <0> 0.0562 37 H16 0.9524 1.5065 -0.1409 H 1 <0> 0.0584 38 H17 -0.2297 1.0351 2.0302 H 1 <0> 0.0686 39 H18 -0.5654 2.6514 1.3486 H 1 <0> 0.0647 40 H19 -4.7583 2.7538 -0.5827 H 1 <0> 0.0667 41 H20 -4.6476 1.1391 0.1481 H 1 <0> 0.0621 42 H21 -5.7218 2.2740 1.8667 H 1 <0> 0.0654 43 H22 -4.9594 3.8269 1.4746 H 1 <0> 0.0674 44 H23 -1.7910 0.1140 3.8829 H 1 <0> 0.0745 45 H24 -1.2579 1.8114 3.7086 H 1 <0> 0.0819 46 H25 -3.4746 0.7563 5.2787 H 1 <0> 0.0843 47 H26 -2.7069 2.2643 5.4901 H 1 <0> 0.0992 48 H27 -2.1820 3.8161 1.9484 H 1 <0> 0.0764 49 H28 -3.4751 4.6430 2.8497 H 1 <0> 0.0597 50 H29 -2.2703 3.6631 3.7196 H 1 <0> 0.0614 51 H30 -1.9188 1.8954 -5.1727 H 1 <0> 0.3740 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC03869421 51 54 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -1.4073 -2.1708 -2.4929 C.3 1 <0> -0.1433 2 C2 -1.4374 -0.6466 -2.4967 C.3 1 <0> -0.0402 3 C3 -0.0032 -0.1025 -2.5114 C.3 1 <0> -0.1037 4 C4 0.7390 -0.5015 -1.2394 C.3 1 <0> -0.1503 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1064 6 H1 0.5213 -0.3578 0.8961 H 1 <0> 0.0499 7 C6 -1.4323 -0.5355 0.0129 C.3 1 <0> -0.1070 8 C7 -2.1477 -0.0849 -1.2565 C.3 1 <0> -0.0712 9 H2 -2.0860 1.0153 -1.3081 H 1 <0> 0.0740 10 C8 -3.6227 -0.4623 -1.2153 C.3 1 <0> -0.1147 11 C9 -4.3422 0.0375 -2.4814 C.3 1 <0> -0.1088 12 C10 -3.6445 -0.5972 -3.6721 C.3 1 <0> -0.0709 13 H3 -3.6444 -1.6875 -3.4848 H 1 <0> 0.0688 14 C11 -2.1890 -0.1129 -3.7102 C.3 1 <0> -0.0752 15 H4 -2.1823 0.9809 -3.6056 H 1 <0> 0.0713 16 C12 -1.5871 -0.4548 -5.0626 C.3 1 <0> -0.1081 17 C13 -2.1823 0.5136 -6.1068 C.3 1 <0> -0.1037 18 C14 -3.6476 0.7409 -5.8256 C.3 1 <0> -0.1139 19 C15 -4.2675 -0.4156 -5.0183 C.3 1 <0> -0.0674 20 H5 -4.1329 -1.3551 -5.5940 H 1 <0> 0.0724 21 C16 -5.7613 -0.0554 -5.0601 C.3 1 <0> -0.1135 22 C17 -5.9402 0.4784 -6.5081 C.3 1 <0> -0.1785 23 C18 -4.5419 0.7503 -7.0517 C.2 1 <0> 0.3748 24 O1 -4.2100 0.9319 -8.1905 O.2 1 <0> -0.4334 25 C19 -3.8474 2.0875 -5.1271 C.3 1 <0> -0.1417 26 O2 -0.0173 1.4252 0.0099 O.3 1 <0> -0.5645 27 H6 -2.4276 -2.5543 -2.4810 H 1 <0> 0.0582 28 H7 -0.8960 -2.5263 -3.3875 H 1 <0> 0.0544 29 H8 -0.8770 -2.5216 -1.6076 H 1 <0> 0.0555 30 H9 0.5226 -0.5067 -3.3786 H 1 <0> 0.0613 31 H10 -0.0361 0.9852 -2.5912 H 1 <0> 0.0651 32 H11 1.7392 -0.0500 -1.2585 H 1 <0> 0.0592 33 H12 0.8597 -1.5823 -1.1895 H 1 <0> 0.0720 34 H13 -1.4278 -1.6180 0.0962 H 1 <0> 0.0762 35 H14 -1.9546 -0.1216 0.8827 H 1 <0> 0.0652 36 H15 -3.7361 -1.5407 -1.1399 H 1 <0> 0.0612 37 H16 -4.0886 0.0042 -0.3440 H 1 <0> 0.0596 38 H17 -5.3860 -0.2704 -2.4503 H 1 <0> 0.0656 39 H18 -4.2717 1.1215 -2.5306 H 1 <0> 0.0646 40 H19 -0.5034 -0.3368 -5.0331 H 1 <0> 0.0673 41 H20 -1.8341 -1.4817 -5.3358 H 1 <0> 0.0624 42 H21 -1.6461 1.4663 -6.0608 H 1 <0> 0.0676 43 H22 -2.0574 0.0893 -7.1065 H 1 <0> 0.0663 44 H23 -6.0150 0.7038 -4.3266 H 1 <0> 0.0814 45 H24 -6.3730 -0.9480 -4.9084 H 1 <0> 0.0742 46 H25 -6.4889 1.3142 -6.4898 H 1 <0> 0.0910 47 H26 -6.4386 -0.2721 -7.1206 H 1 <0> 0.0916 48 H27 -3.4669 2.8867 -5.7632 H 1 <0> 0.0580 49 H28 -4.9095 2.2460 -4.9406 H 1 <0> 0.0630 50 H29 -3.3079 2.0890 -4.1799 H 1 <0> 0.0760 51 H30 0.8606 1.8305 0.0037 H 1 <0> 0.3754 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC03869426 23 22 0 0 0 SMALL USER_CHARGES (2,3,4-trihydroxy-5-oxo-pentoxy)phosphonic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1051 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0808 3 H1 -0.8452 2.6775 -1.1811 H 1 <0> 0.1018 4 C3 0.0310 1.2054 -2.4872 C.3 1 <0> 0.0521 5 H2 0.1235 0.1205 -2.5376 H 1 <0> 0.1054 6 C4 -0.7090 1.7122 -3.7268 C.3 1 <0> 0.0289 7 H3 -0.7939 2.7075 -3.6806 H 1 <0> 0.1166 8 C5 0.0628 1.3308 -4.9636 C.2 1 <0> 0.3213 9 O1 -0.4490 0.6285 -5.8021 O.2 1 <0> -0.4579 10 O2 -2.0108 1.1250 -3.7777 O.3 1 <0> -0.5202 11 O3 1.3327 1.7926 -2.4363 O.3 1 <0> -0.5453 12 O4 -2.0545 1.0054 -1.2824 O.3 1 <0> -0.5311 13 O5 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7520 14 P1 -0.1759 1.2011 2.6727 P.3 1 <0> 2.1341 15 O6 1.2362 1.6180 2.8233 O.2 1 <0> -1.1663 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0330 17 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0490 18 H6 1.0738 1.6855 -5.1000 H 1 <0> 0.1047 19 H7 -2.0050 0.1591 -3.8239 H 1 <0> 0.3761 20 H8 1.3270 2.7585 -2.3901 H 1 <0> 0.3813 21 H9 -2.0487 0.0395 -1.3286 H 1 <0> 0.3645 22 O7 -1.0848 1.9872 3.7441 O.3 1 <0> -1.1801 23 O8 -0.2974 -0.3842 2.9263 O.3 1 <0> -1.2019 @BOND 1 1 2 1 2 1 13 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 18 1 16 10 19 1 17 11 20 1 18 12 21 1 19 13 14 1 20 14 15 2 21 14 22 1 22 14 23 1 @MOLECULE ZINC03869427 23 22 0 0 0 SMALL USER_CHARGES (2,3,4-trihydroxy-5-oxo-pentoxy)phosphonic acid @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> 0.1086 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0783 3 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1143 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0509 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1136 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0305 7 H3 2.1321 0.1317 -1.2669 H 1 <0> 0.1222 8 C5 1.2742 1.5684 -2.4815 C.2 1 <0> 0.3220 9 O1 1.7867 2.3183 -3.2773 O.2 1 <0> -0.4580 10 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5330 11 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5466 12 O4 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5438 13 O5 2.0247 1.1264 3.6540 O.3 1 <0> -0.7523 14 P1 1.4806 1.3421 5.1539 P.3 1 <0> 2.1338 15 O6 1.0461 2.7467 5.3238 O.2 1 <0> -1.1668 16 H4 0.9974 2.4972 2.4989 H 1 <0> 0.0400 17 H5 0.3365 0.8445 2.4968 H 1 <0> 0.0423 18 H6 0.2672 1.2139 -2.6447 H 1 <0> 0.1059 19 H7 3.3240 2.6932 -1.2645 H 1 <0> 0.3795 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3768 21 H9 1.4895 -0.8253 1.1328 H 1 <0> 0.3623 22 O7 0.2336 0.3588 5.4189 O.3 1 <0> -1.2007 23 O8 2.6560 1.0132 6.2037 O.3 1 <0> -1.1799 @BOND 1 1 2 1 2 1 13 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 18 1 16 10 19 1 17 11 20 1 18 12 21 1 19 13 14 1 20 14 15 2 21 14 22 1 22 14 23 1 @MOLECULE ZINC01684704 31 30 0 0 0 SMALL USER_CHARGES methyl 9-oxononanoate @ATOM 1 C1 2.3672 1.1168 -0.0145 C.3 1 <0> 0.0345 2 O1 1.1389 1.8910 0.0013 O.3 1 <0> -0.3621 3 C2 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4576 4 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5075 5 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1145 6 C4 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1108 7 C5 -3.8141 1.6767 0.0293 C.3 1 <0> -0.1201 8 C6 -4.9634 0.6668 0.0292 C.3 1 <0> -0.1211 9 C7 -6.2986 1.4137 0.0396 C.3 1 <0> -0.1200 10 C8 -7.4480 0.4037 0.0396 C.3 1 <0> -0.1158 11 C9 -8.7832 1.1506 0.0500 C.3 1 <0> -0.1837 12 C10 -9.9153 0.1559 0.0499 C.2 1 <0> 0.3423 13 O3 -10.7607 0.2033 0.9109 O.2 1 <0> -0.4631 14 H1 3.2225 1.7925 -0.0191 H 1 <0> 0.1025 15 H2 2.4091 0.4836 0.8717 H 1 <0> 0.0634 16 H3 2.3921 0.4932 -0.9082 H 1 <0> 0.0634 17 H4 -1.3915 2.5607 0.9126 H 1 <0> 0.1064 18 H5 -1.4000 2.5704 -0.8673 H 1 <0> 0.1065 19 H6 -2.4168 0.3088 -0.8748 H 1 <0> 0.0724 20 H7 -2.4084 0.2992 0.9051 H 1 <0> 0.0722 21 H8 -3.8761 2.2977 0.9229 H 1 <0> 0.0653 22 H9 -3.8845 2.3074 -0.8570 H 1 <0> 0.0656 23 H10 -4.9014 0.0458 -0.8645 H 1 <0> 0.0648 24 H11 -4.8929 0.0361 0.9155 H 1 <0> 0.0640 25 H12 -6.3607 2.0346 0.9333 H 1 <0> 0.0641 26 H13 -6.3691 2.0443 -0.8466 H 1 <0> 0.0655 27 H14 -7.3859 -0.2172 -0.8541 H 1 <0> 0.0717 28 H15 -7.3775 -0.2269 0.9258 H 1 <0> 0.0665 29 H16 -8.8401 1.7203 0.8699 H 1 <0> 0.0764 30 H17 -8.8537 1.7813 -0.8363 H 1 <0> 0.0980 31 H18 -9.9704 -0.5994 -0.7201 H 1 <0> 0.0956 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 17 1 10 5 18 1 11 6 7 1 12 6 19 1 13 6 20 1 14 7 8 1 15 7 21 1 16 7 22 1 17 8 9 1 18 8 23 1 19 8 24 1 20 9 10 1 21 9 25 1 22 9 26 1 23 10 11 1 24 10 27 1 25 10 28 1 26 11 12 1 27 11 29 1 28 11 30 1 29 12 13 2 30 12 31 1 @MOLECULE ZINC13517387 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0673 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1460 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1173 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1478 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0763 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0971 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1549 8 H1 -2.0861 -0.1570 -0.4124 H 1 <0> 0.0981 9 C8 -1.6545 -1.1532 1.4543 C.3 1 <0> 0.0434 10 H2 -0.8595 -1.7595 1.8887 H 1 <0> 0.1047 11 C9 -2.9435 -1.9533 1.3996 C.2 1 <0> 0.3739 12 O1 -3.8237 -1.8020 2.2216 O.2 1 <0> -0.4216 13 C10 -3.0712 -2.9182 0.3020 C.ar 1 <0> -0.2946 14 C11 -4.0969 -3.8768 0.3066 C.ar 1 <0> 0.2245 15 C12 -4.2019 -4.7673 -0.7467 C.ar 1 <0> -0.2183 16 C13 -3.2954 -4.7115 -1.7985 C.ar 1 <0> 0.2007 17 C14 -2.2752 -3.7691 -1.8056 C.ar 1 <0> -0.1977 18 C15 -2.1504 -2.8702 -0.7610 C.ar 1 <0> 0.2098 19 O2 -1.1470 -1.9614 -0.7679 O.3 1 <0> -0.2886 20 O3 -3.4079 -5.5870 -2.8289 O.3 1 <0> -0.4892 21 O4 -4.9779 -3.9296 1.3362 O.3 1 <0> -0.4788 22 O5 -1.8462 0.0286 2.2344 O.3 1 <0> -0.5323 23 O6 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4993 24 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1318 25 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1339 26 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1328 27 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1323 28 H7 -4.9890 -5.5069 -0.7515 H 1 <0> 0.1478 29 H8 -1.5768 -3.7380 -2.6289 H 1 <0> 0.1513 30 H9 -3.9680 -5.2733 -3.5521 H 1 <0> 0.4040 31 H10 -5.7634 -3.3798 1.2103 H 1 <0> 0.4045 32 H11 -2.0770 -0.1428 3.1577 H 1 <0> 0.3953 33 H12 3.8951 2.3001 0.8601 H 1 <0> 0.3940 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 @MOLECULE ZINC13480131 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3797 0.0096 C.ar 1 <0> -0.1495 2 C2 1.1737 2.0838 0.0020 C.ar 1 <0> -0.0940 3 C3 2.3798 1.4147 -0.0135 C.ar 1 <0> -0.1500 4 C4 2.4068 0.0213 -0.0213 C.ar 1 <0> 0.1496 5 C5 1.2046 -0.6744 -0.0131 C.ar 1 <0> -0.1304 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0662 7 C7 1.5628 -2.1426 -0.0245 C.3 1 <0> -0.0591 8 H1 1.1868 -2.6345 0.8726 H 1 <0> 0.1229 9 C8 3.0766 -2.1519 -0.0396 C.2 1 <0> 0.5298 10 O1 3.7910 -3.1320 -0.0523 O.2 1 <0> -0.4542 11 N1 3.4800 -0.8702 -0.0367 N.am 1 <0> -0.6747 12 C9 1.0071 -2.8202 -1.2787 C.3 1 <0> -0.1613 13 C10 1.2703 -4.3024 -1.2073 C.2 1 <0> 0.4875 14 O2 1.8488 -4.7730 -0.2427 O.co2 1 <0> -0.6719 15 O3 0.9048 -5.0308 -2.1141 O.co2 1 <0> -0.7077 16 H2 -0.9583 1.9083 0.0260 H 1 <0> 0.1241 17 H3 1.1588 3.1637 0.0080 H 1 <0> 0.1241 18 H4 3.3050 1.9717 -0.0201 H 1 <0> 0.1204 19 H5 -0.9254 -0.5574 0.0083 H 1 <0> 0.1268 20 H6 4.4105 -0.5962 -0.0445 H 1 <0> 0.4038 21 H7 -0.0668 -2.6445 -1.3410 H 1 <0> 0.0717 22 H8 1.4948 -2.4067 -2.1614 H 1 <0> 0.0584 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 am 18 11 20 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 14 2 23 13 15 1 @MOLECULE ZINC01311094 15 16 0 0 0 SMALL USER_CHARGES 2-chloro-5-nitro-8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraene @ATOM 1 C1 1.2011 1.7725 0.0001 C.ar 1 <0> 0.0296 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0976 3 C3 -1.2089 1.7200 0.0172 C.ar 1 <0> 0.0706 4 C4 -1.2198 3.1731 0.0298 C.ar 1 <0> 0.0167 5 C5 0.0826 3.8865 0.0208 C.ar 1 <0> 0.0433 6 C6 1.2665 3.1254 0.0059 C.ar 1 <0> -0.0012 7 N1 2.5826 3.8032 -0.0040 N.pl3 1 <0> 0.0240 8 O1 3.6069 3.1443 -0.0173 O.2 1 <0> -0.1442 9 O2 2.6411 5.0197 0.0012 O.3 1 <0> -0.1273 10 N2 -0.2793 5.1456 0.0298 N.2 1 <0> -0.2954 11 O3 -1.4924 5.2106 0.0414 O.3 1 <0> 0.4034 12 N3 -2.0881 4.1515 0.0423 N.2 1 <0> -0.3004 13 Cl1 -2.6959 0.8242 0.0200 Cl 1 <0> 0.0088 14 H1 2.1223 1.2090 -0.0113 H 1 <0> 0.1866 15 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1832 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 12 2 9 4 5 ar 10 5 6 ar 11 5 10 2 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 @MOLECULE ZINC04721995 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2782 1.5836 -2.6215 C.3 1 <0> -0.1946 2 C2 0.1276 2.4536 -2.1115 C.3 1 <0> 0.0838 3 H1 -0.4394 2.8394 -2.9587 H 1 <0> 0.1028 4 C3 -0.7917 1.6137 -1.2225 C.3 1 <0> 0.1120 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1533 6 C5 -0.7700 1.6017 1.2621 C.3 1 <0> -0.1135 7 C6 -2.1908 1.8316 0.7318 C.3 1 <0> -0.0789 8 H2 -2.7197 0.8865 0.6092 H 1 <0> 0.0749 9 C7 -1.9096 2.4796 -0.6510 C.3 1 <0> -0.0450 10 C8 -3.2158 2.4938 -1.4205 C.3 1 <0> -0.0921 11 C9 -4.1857 3.4132 -0.6590 C.3 1 <0> -0.1209 12 C10 -4.3814 2.9445 0.7788 C.3 1 <0> -0.0703 13 H3 -4.8623 1.9663 0.7682 H 1 <0> 0.0718 14 C11 -3.0402 2.8133 1.5169 C.3 1 <0> -0.0745 15 H4 -2.5517 3.7863 1.5689 H 1 <0> 0.0831 16 C12 -3.2933 2.2864 2.9300 C.3 1 <0> -0.1166 17 C13 -4.1961 3.2646 3.6845 C.3 1 <0> -0.1152 18 C14 -5.5302 3.4002 2.9476 C.3 1 <0> -0.0717 19 H5 -6.1745 4.0954 3.4858 H 1 <0> 0.0697 20 C15 -5.2781 3.9275 1.5326 C.3 1 <0> -0.0482 21 C16 -6.6135 4.0640 0.7976 C.3 1 <0> -0.1088 22 C17 -7.2904 2.6943 0.7142 C.3 1 <0> -0.1534 23 C18 -7.5397 2.1617 2.1267 C.3 1 <0> 0.1051 24 H6 -8.1873 2.8528 2.6664 H 1 <0> 0.0509 25 C19 -6.2066 2.0301 2.8652 C.3 1 <0> -0.1105 26 O1 -8.1694 0.8813 2.0487 O.3 1 <0> -0.5697 27 C20 -4.5898 5.2917 1.6102 C.3 1 <0> -0.1478 28 C21 -1.4074 3.9119 -0.4582 C.3 1 <0> -0.1339 29 O2 -1.3387 0.5236 -1.9672 O.3 1 <0> -0.5463 30 O3 0.6550 3.5450 -1.3547 O.3 1 <0> -0.5456 31 H7 0.8759 0.7511 -3.1988 H 1 <0> 0.0663 32 H8 1.9331 2.1819 -3.2549 H 1 <0> 0.0684 33 H9 1.8452 1.1978 -1.7743 H 1 <0> 0.0615 34 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0741 35 H11 1.0060 1.4735 0.0004 H 1 <0> 0.0656 36 H12 -0.7687 0.8489 2.0503 H 1 <0> 0.0657 37 H13 -0.3350 2.5356 1.6183 H 1 <0> 0.0704 38 H14 -3.0499 2.8811 -2.4257 H 1 <0> 0.0576 39 H15 -3.6258 1.4852 -1.4738 H 1 <0> 0.0665 40 H16 -3.7852 4.4269 -0.6523 H 1 <0> 0.0688 41 H17 -5.1499 3.4140 -1.1674 H 1 <0> 0.0601 42 H18 -2.3440 2.1879 3.4566 H 1 <0> 0.0605 43 H19 -3.7800 1.3127 2.8731 H 1 <0> 0.0630 44 H20 -3.7105 4.2389 3.7391 H 1 <0> 0.0670 45 H21 -4.3744 2.8905 4.6927 H 1 <0> 0.0608 46 H22 -7.2581 4.7556 1.3401 H 1 <0> 0.0612 47 H23 -6.4374 4.4442 -0.2087 H 1 <0> 0.0691 48 H24 -6.6446 2.0022 0.1738 H 1 <0> 0.0746 49 H25 -8.2407 2.7899 0.1890 H 1 <0> 0.0610 50 H26 -5.5598 1.3376 2.3266 H 1 <0> 0.0773 51 H27 -6.3850 1.6521 3.8719 H 1 <0> 0.0656 52 H28 -9.0217 0.8893 1.5920 H 1 <0> 0.3768 53 H29 -4.4090 5.6652 0.6022 H 1 <0> 0.0575 54 H30 -5.2297 5.9915 2.1476 H 1 <0> 0.0520 55 H31 -3.6403 5.1903 2.1358 H 1 <0> 0.0627 56 H32 -1.1156 4.3275 -1.4227 H 1 <0> 0.0702 57 H33 -2.2017 4.5203 -0.0258 H 1 <0> 0.0534 58 H34 -0.5471 3.9083 0.2111 H 1 <0> 0.0598 59 H35 -0.6744 -0.0834 -2.3212 H 1 <0> 0.3717 60 H36 1.1724 3.2753 -0.5835 H 1 <0> 0.3677 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 9 1 9 4 5 1 10 4 29 1 11 5 6 1 12 5 34 1 13 5 35 1 14 6 7 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 28 1 22 10 11 1 23 10 38 1 24 10 39 1 25 11 12 1 26 11 40 1 27 11 41 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 42 1 35 16 43 1 36 17 18 1 37 17 44 1 38 17 45 1 39 18 19 1 40 18 25 1 41 18 20 1 42 20 21 1 43 20 27 1 44 21 22 1 45 21 46 1 46 21 47 1 47 22 23 1 48 22 48 1 49 22 49 1 50 23 24 1 51 23 25 1 52 23 26 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 @MOLECULE ZINC01631259 35 37 0 0 0 SMALL USER_CHARGES [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate @ATOM 1 C1 -0.6937 5.4540 0.0372 C.ar 1 <0> 0.3371 2 N1 0.6266 5.4862 0.0255 N.ar 1 <0> -0.5781 3 C2 1.3422 4.3665 0.0120 C.ar 1 <0> 0.4393 4 C3 0.6616 3.1368 0.0121 C.ar 1 <0> -0.0616 5 C4 -0.7431 3.1562 0.0253 C.ar 1 <0> 0.2896 6 N2 -1.3729 4.3266 0.0375 N.ar 1 <0> -0.5261 7 N3 -1.1395 1.8427 0.0169 N.pl3 1 <0> -0.4616 8 C5 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2861 9 N4 1.0430 1.8370 0.0020 N.2 1 <0> -0.4691 10 C6 -2.5206 1.3541 0.0206 C.3 1 <0> 0.2656 11 H1 -3.1519 2.0074 0.6228 H 1 <0> 0.1190 12 C7 -3.0629 1.2636 -1.4231 C.3 1 <0> 0.0617 13 H2 -2.2426 1.1593 -2.1333 H 1 <0> 0.0720 14 C8 -3.9373 -0.0123 -1.4146 C.3 1 <0> 0.1511 15 H3 -3.5516 -0.7484 -2.1199 H 1 <0> 0.0765 16 C9 -3.8214 -0.5376 0.0335 C.3 1 <0> 0.0706 17 H4 -4.6537 -0.1748 0.6366 H 1 <0> 0.0976 18 O1 -2.5738 0.0009 0.5227 O.3 1 <0> -0.3630 19 C10 -3.7827 -2.0671 0.0462 C.3 1 <0> 0.0803 20 O2 -3.7198 -2.5308 1.3964 O.3 1 <0> -0.5731 21 O3 -5.2947 0.3113 -1.7227 O.3 1 <0> -0.7168 22 P1 -6.1045 -0.3691 -2.9365 P.3 1 <0> 2.1231 23 O4 -6.0645 -1.8415 -2.7921 O.2 1 <0> -1.1603 24 O5 -3.8530 2.4130 -1.7341 O.3 1 <0> -0.4999 25 N5 2.7253 4.4103 -0.0002 N.pl3 1 <0> -0.7443 26 H5 -1.2363 6.3877 0.0473 H 1 <0> 0.2050 27 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2274 28 H7 -4.6820 -2.4573 -0.4304 H 1 <0> 0.0966 29 H8 -2.9038 -2.4129 -0.4980 H 1 <0> 0.0542 30 H9 -3.6926 -3.4937 1.4808 H 1 <0> 0.3742 31 H10 -3.3663 3.2476 -1.6935 H 1 <0> 0.3603 32 H11 3.0807 3.9457 0.8109 H 1 <0> 0.3652 33 H12 3.1835 5.2653 -0.0001 H 1 <0> 0.3679 34 O6 -7.6344 0.1315 -2.9082 O.3 1 <0> -1.1736 35 O7 -5.4280 0.0515 -4.3355 O.3 1 <0> -1.1929 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 34 1 34 22 35 1 35 24 31 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC12496837 50 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0285 -1.1697 -2.0303 C.3 1 <0> -0.1220 2 C2 -0.9128 -0.9650 -1.0380 C.2 1 <0> -0.1696 3 C3 -1.0507 -0.0116 -0.1319 C.2 1 <0> -0.0477 4 C4 -0.0155 0.3052 0.9078 C.3 1 <0> -0.0245 5 C5 0.9699 -0.8576 1.0412 C.3 1 <0> -0.1066 6 C6 1.4614 -1.2430 -0.3594 C.3 1 <0> -0.1150 7 C7 0.2897 -1.8588 -1.1301 C.3 1 <0> 0.1490 8 H1 0.5711 -1.9792 -2.1762 H 1 <0> 0.0570 9 O1 -0.0273 -3.1378 -0.5772 O.3 1 <0> -0.5594 10 C8 0.7437 1.5691 0.4991 C.3 1 <0> -0.1385 11 C9 -0.7042 0.5433 2.2532 C.3 1 <0> -0.1377 12 C10 -2.2433 0.7547 -0.1436 C.2 1 <0> -0.1382 13 C11 -3.4483 0.1385 -0.0203 C.2 1 <0> -0.0872 14 C12 -4.6247 0.9042 0.0581 C.2 1 <0> -0.1222 15 C13 -5.8349 0.2852 0.1821 C.2 1 <0> -0.0849 16 C14 -7.0079 1.0488 0.2602 C.2 1 <0> -0.1623 17 C15 -8.2285 0.4245 0.3852 C.2 1 <0> -0.0686 18 C16 -9.4005 1.1874 0.4633 C.2 1 <0> -0.0865 19 C17 -10.6210 0.5631 0.5883 C.2 1 <0> -0.1282 20 C18 -11.8049 1.3147 0.5140 C.2 1 <0> 0.4381 21 O2 -11.7538 2.6102 0.2005 O.co2 1 <0> -0.6892 22 O3 -12.9804 0.7330 0.7568 O.co2 1 <0> -0.7133 23 C19 -9.3254 2.6916 0.4105 C.3 1 <0> -0.1010 24 C20 -4.5496 2.4084 0.0054 C.3 1 <0> -0.1193 25 H2 -1.7304 -1.9201 -2.7624 H 1 <0> 0.0519 26 H3 -2.9227 -1.5079 -1.5068 H 1 <0> 0.0717 27 H4 -2.2392 -0.2291 -2.5392 H 1 <0> 0.0680 28 H5 1.8169 -0.5512 1.6550 H 1 <0> 0.0646 29 H6 0.4701 -1.7101 1.5012 H 1 <0> 0.0728 30 H7 1.8198 -0.3544 -0.8790 H 1 <0> 0.0785 31 H8 2.2674 -1.9722 -0.2768 H 1 <0> 0.0713 32 H9 -0.7553 -3.5903 -1.0248 H 1 <0> 0.3764 33 H10 0.0450 2.4015 0.4152 H 1 <0> 0.0564 34 H11 1.4960 1.8008 1.2531 H 1 <0> 0.0575 35 H12 1.2309 1.4054 -0.4620 H 1 <0> 0.0561 36 H13 -1.1788 -0.3796 2.5868 H 1 <0> 0.0553 37 H14 0.0355 0.8581 2.9893 H 1 <0> 0.0549 38 H15 -1.4599 1.3208 2.1420 H 1 <0> 0.0602 39 H16 -2.1943 1.8283 -0.2506 H 1 <0> 0.1192 40 H17 -3.5021 -0.9395 0.0176 H 1 <0> 0.1132 41 H18 -5.8887 -0.7928 0.2199 H 1 <0> 0.1104 42 H19 -6.9541 2.1268 0.2224 H 1 <0> 0.1259 43 H20 -8.2824 -0.6535 0.4230 H 1 <0> 0.1128 44 H21 -10.6681 -0.5046 0.7435 H 1 <0> 0.1102 45 H22 -9.4930 3.0280 -0.6126 H 1 <0> 0.0661 46 H23 -10.0887 3.1165 1.0624 H 1 <0> 0.0953 47 H24 -8.3402 3.0180 0.7436 H 1 <0> 0.0336 48 H25 -4.6201 2.7396 -1.0307 H 1 <0> 0.0655 49 H26 -5.3727 2.8336 0.5796 H 1 <0> 0.0689 50 H27 -3.6015 2.7399 0.4290 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 28 1 14 5 29 1 15 6 7 1 16 6 30 1 17 6 31 1 18 7 8 1 19 7 9 1 20 9 32 1 21 10 33 1 22 10 34 1 23 10 35 1 24 11 36 1 25 11 37 1 26 11 38 1 27 12 13 2 28 12 39 1 29 13 14 1 30 13 40 1 31 14 15 2 32 14 24 1 33 15 16 1 34 15 41 1 35 16 17 2 36 16 42 1 37 17 18 1 38 17 43 1 39 18 19 2 40 18 23 1 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 23 45 1 46 23 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 @MOLECULE ZINC04340269 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0541 1.3093 0.0511 C.ar 1 <0> -0.0998 2 C2 1.2379 2.0581 -0.0359 C.ar 1 <0> 0.4638 3 N1 2.4129 1.4496 0.0702 N.ar 1 <0> -0.5674 4 C3 2.4640 0.1373 0.2579 C.ar 1 <0> 0.4601 5 C4 1.2815 -0.6064 0.3442 C.ar 1 <0> -0.0071 6 N2 0.1144 -0.0080 0.2397 N.ar 1 <0> -0.2998 7 Cl1 1.3549 -2.3233 0.5899 Cl 1 <0> -0.0262 8 N3 3.6896 -0.4980 0.3683 N.pl3 1 <0> -0.8179 9 N4 1.1804 3.4267 -0.2323 N.pl3 1 <0> -0.8085 10 C5 -1.2563 1.9814 -0.0602 C.2 1 <0> 0.5976 11 O1 -1.3142 3.1971 -0.1232 O.2 1 <0> -0.5581 12 N5 -2.3824 1.2540 -0.0918 N.2 1 <0> -0.6703 13 C6 -3.3650 1.5181 0.7551 C.2 1 <0> 0.7012 14 N6 -3.1890 2.4512 1.7344 N.pl3 1 <0> -0.8655 15 N7 -4.5534 0.8571 0.6484 N.pl3 1 <0> -0.8245 16 H1 4.5097 0.0166 0.3083 H 1 <0> 0.4132 17 H2 3.7280 -1.4575 0.5055 H 1 <0> 0.4179 18 H3 0.3235 3.8812 -0.2317 H 1 <0> 0.4284 19 H4 1.9971 3.9316 -0.3704 H 1 <0> 0.4028 20 H5 -5.2734 1.0506 1.2690 H 1 <0> 0.4111 21 H6 -2.3709 2.9712 1.7674 H 1 <0> 0.4205 22 H7 -4.6786 0.1935 -0.0480 H 1 <0> 0.4267 23 H8 -3.8820 2.5947 2.3977 H 1 <0> 0.4016 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 5 7 1 11 8 16 1 12 8 17 1 13 9 18 1 14 9 19 1 15 10 12 1 16 10 11 2 17 12 13 2 18 13 14 1 19 13 15 1 20 14 21 1 21 14 23 1 22 15 22 1 23 15 20 1 @MOLECULE ZINC03869448 33 36 0 0 0 SMALL USER_CHARGES 8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol @ATOM 1 C1 2.9437 10.2257 -2.2142 C.ar 1 <0> 0.3430 2 N1 4.1149 10.7889 -1.9785 N.ar 1 <0> -0.5751 3 C2 5.1955 10.0543 -1.7367 C.ar 1 <0> 0.4460 4 C3 5.0675 8.6547 -1.7366 C.ar 1 <0> -0.0582 5 C4 3.8015 8.1044 -1.9982 C.ar 1 <0> 0.2855 6 N2 2.7767 8.9202 -2.2241 N.ar 1 <0> -0.5376 7 N3 3.9601 6.7432 -1.9333 N.pl3 1 <0> -0.4645 8 C5 5.2712 6.4974 -1.6526 C.2 1 <0> 0.2937 9 N4 5.9191 7.6202 -1.5376 N.2 1 <0> -0.4603 10 C6 2.9135 5.7380 -2.1349 C.3 1 <0> 0.2741 11 H1 2.2121 6.0802 -2.8958 H 1 <0> 0.1263 12 C7 2.1631 5.4780 -0.8045 C.3 1 <0> 0.0736 13 H2 1.0945 5.6559 -0.9247 H 1 <0> 0.1094 14 C8 2.4371 3.9938 -0.5293 C.3 1 <0> 0.0944 15 H3 3.3135 3.8524 0.1031 H 1 <0> 0.1042 16 C9 2.6851 3.4685 -1.9693 C.3 1 <0> -0.0170 17 H4 1.7385 3.4205 -2.5076 H 1 <0> 0.1001 18 O1 3.5084 4.4813 -2.5418 O.3 1 <0> -0.3394 19 C10 3.2782 2.0756 -1.8916 C.3 1 <0> 0.1134 20 O2 2.2490 1.2111 -1.3507 O.3 1 <0> -0.7150 21 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1418 22 O3 2.2124 1.2115 1.1922 O.2 1 <0> -1.0494 23 O4 1.3140 3.2636 -0.0266 O.3 1 <0> -0.7003 24 O5 2.6963 6.2915 0.2424 O.3 1 <0> -0.5324 25 N5 6.4183 10.6535 -1.4903 N.pl3 1 <0> -0.7439 26 H5 2.0912 10.8603 -2.4064 H 1 <0> 0.2061 27 H6 5.7078 5.5158 -1.5420 H 1 <0> 0.2257 28 H7 3.5647 1.7363 -2.8871 H 1 <0> 0.1075 29 H8 4.1476 2.0768 -1.2341 H 1 <0> 0.0757 30 H9 2.5502 7.2392 0.1172 H 1 <0> 0.3766 31 H10 6.7424 10.3884 -0.5822 H 1 <0> 0.3698 32 H11 6.4939 11.6205 -1.4930 H 1 <0> 0.3718 33 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -1.0457 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 33 1 34 24 30 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC03869449 33 36 0 0 0 SMALL USER_CHARGES 8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol @ATOM 1 C1 3.1794 -0.7234 -3.3852 C.ar 1 <0> 0.3449 2 N1 4.0445 -1.6574 -3.0338 N.ar 1 <0> -0.5761 3 C2 4.3584 -1.8600 -1.7586 C.ar 1 <0> 0.4490 4 C3 3.7472 -1.0546 -0.7824 C.ar 1 <0> -0.0644 5 C4 2.8341 -0.0751 -1.2074 C.ar 1 <0> 0.2925 6 N2 2.5830 0.0538 -2.5063 N.ar 1 <0> -0.5373 7 N3 2.3962 0.5533 -0.0691 N.pl3 1 <0> -0.4825 8 C5 3.0302 -0.0283 0.9882 C.2 1 <0> 0.2719 9 N4 3.8183 -0.9749 0.5681 N.2 1 <0> -0.4520 10 C6 1.4295 1.6520 -0.0027 C.3 1 <0> 0.2680 11 H1 1.5607 2.3172 -0.8562 H 1 <0> 0.1500 12 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0797 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0956 14 C8 -0.5884 1.6120 1.3291 C.3 1 <0> 0.0982 15 H3 -1.1067 2.5599 1.1846 H 1 <0> 0.1090 16 C9 0.7087 1.7951 2.1630 C.3 1 <0> -0.0338 17 H4 1.0895 0.8190 2.4632 H 1 <0> 0.0925 18 O1 1.6068 2.3912 1.2305 O.3 1 <0> -0.3212 19 C10 0.3873 2.6014 3.4058 C.3 1 <0> 0.1142 20 O2 -0.4714 1.7752 4.2283 O.3 1 <0> -0.7151 21 P1 -1.7775 1.0585 3.5833 P.3 1 <0> 2.1412 22 O3 -2.9254 1.9925 3.5972 O.2 1 <0> -1.0487 23 O4 -1.3930 0.6704 2.0456 O.3 1 <0> -0.6999 24 O5 -0.7582 1.5843 -1.1046 O.3 1 <0> -0.5332 25 N5 5.2665 -2.8409 -1.4001 N.pl3 1 <0> -0.7426 26 H5 2.9532 -0.5922 -4.4331 H 1 <0> 0.2069 27 H6 2.8961 0.2531 2.0223 H 1 <0> 0.2233 28 H7 1.3049 2.8374 3.9447 H 1 <0> 0.1079 29 H8 -0.1314 3.5197 3.1306 H 1 <0> 0.0777 30 H9 -0.4120 1.3097 -1.9647 H 1 <0> 0.3872 31 H10 6.0397 -2.4215 -0.9244 H 1 <0> 0.3694 32 H11 5.6817 -3.3904 -2.0831 H 1 <0> 0.3723 33 O6 -2.1399 -0.2732 4.4124 O.3 1 <0> -1.0445 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 33 1 34 24 30 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC03869450 33 36 0 0 0 SMALL USER_CHARGES 8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol @ATOM 1 C1 -0.0552 7.6526 -2.8274 C.ar 1 <0> 0.3450 2 N1 0.1489 7.7119 -4.1310 N.ar 1 <0> -0.5752 3 C2 0.3162 6.6084 -4.8522 C.ar 1 <0> 0.4472 4 C3 0.2714 5.3663 -4.1961 C.ar 1 <0> -0.0628 5 C4 0.0517 5.3568 -2.8085 C.ar 1 <0> 0.2919 6 N2 -0.1048 6.5128 -2.1712 N.ar 1 <0> -0.5360 7 N3 0.0549 4.0370 -2.4340 N.pl3 1 <0> -0.4724 8 C5 0.2738 3.2944 -3.5560 C.2 1 <0> 0.2802 9 N4 0.3952 4.0760 -4.5895 N.2 1 <0> -0.4575 10 C6 -0.1356 3.5206 -1.0763 C.3 1 <0> 0.2723 11 H1 -0.8608 4.1360 -0.5438 H 1 <0> 0.1266 12 C7 1.2152 3.5212 -0.3173 C.3 1 <0> 0.0796 13 H2 2.0131 3.9055 -0.9527 H 1 <0> 0.0875 14 C8 1.4426 2.0374 -0.0008 C.3 1 <0> 0.0936 15 H3 2.0380 1.5442 -0.7692 H 1 <0> 0.1033 16 C9 -0.0185 1.5117 0.0104 C.3 1 <0> -0.0185 17 H4 -0.5258 1.8648 0.9082 H 1 <0> 0.1019 18 O1 -0.5960 2.1480 -1.1268 O.3 1 <0> -0.3411 19 C10 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1134 20 O2 0.5582 -0.4205 1.2724 O.3 1 <0> -0.7156 21 P1 1.9461 0.2285 1.8091 P.3 1 <0> 2.1401 22 O3 3.0997 -0.5058 1.2432 O.2 1 <0> -1.0521 23 O4 1.9685 1.7804 1.3048 O.3 1 <0> -0.6840 24 O5 1.1163 4.2842 0.8869 O.3 1 <0> -0.5149 25 N5 0.5299 6.6806 -6.2176 N.pl3 1 <0> -0.7437 26 H5 -0.1866 8.5740 -2.2795 H 1 <0> 0.2071 27 H6 0.3346 2.2165 -3.5837 H 1 <0> 0.2286 28 H7 -1.0116 -0.3900 -0.1056 H 1 <0> 0.1056 29 H8 0.6264 -0.3639 -0.8158 H 1 <0> 0.0744 30 H9 0.9722 5.2294 0.7430 H 1 <0> 0.3798 31 H10 1.4127 6.2664 -6.4392 H 1 <0> 0.3698 32 H11 0.5587 7.5439 -6.6590 H 1 <0> 0.3723 33 O6 1.9939 0.1721 3.4174 O.3 1 <0> -1.0464 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 24 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 33 1 34 24 30 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC12349443 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0210 1.3919 0.5068 C.ar 1 <0> -0.1055 2 C2 0.3373 0.3386 1.3473 C.ar 1 <0> -0.1294 3 C3 1.5279 -0.3389 1.1916 C.ar 1 <0> -0.0493 4 C4 2.4172 0.0407 0.1805 C.ar 1 <0> -0.0840 5 C5 2.0901 1.1063 -0.6649 C.ar 1 <0> -0.0968 6 C6 0.8955 1.7736 -0.4960 C.ar 1 <0> -0.1314 7 C7 3.6899 -0.6765 0.0076 C.2 1 <0> -0.0112 8 C8 3.7167 -2.0262 0.0571 C.2 1 <0> -0.2380 9 C9 2.4654 -2.7824 0.0657 C.2 1 <0> 0.4135 10 O1 1.4058 -2.2078 -0.1036 O.2 1 <0> -0.4369 11 C10 2.4871 -4.2458 0.2800 C.ar 1 <0> -0.1612 12 C11 3.7002 -4.9071 0.4802 C.ar 1 <0> -0.0755 13 C12 3.7134 -6.2719 0.6800 C.ar 1 <0> -0.1331 14 C13 2.5277 -6.9855 0.6819 C.ar 1 <0> -0.0904 15 C14 1.3219 -6.3361 0.4840 C.ar 1 <0> -0.1320 16 C15 1.2941 -4.9709 0.2888 C.ar 1 <0> -0.0644 17 H1 -0.9152 1.9158 0.6311 H 1 <0> 0.1207 18 H2 -0.3502 0.0470 2.1275 H 1 <0> 0.1207 19 H3 1.7734 -1.1603 1.8484 H 1 <0> 0.1124 20 H4 2.7715 1.4055 -1.4474 H 1 <0> 0.1222 21 H5 0.6414 2.5964 -1.1477 H 1 <0> 0.1224 22 H6 4.6028 -0.1240 -0.1588 H 1 <0> 0.1379 23 H7 4.6625 -2.5466 0.0903 H 1 <0> 0.1390 24 H8 4.6263 -4.3515 0.4783 H 1 <0> 0.1317 25 H9 4.6511 -6.7848 0.8350 H 1 <0> 0.1294 26 H10 2.5436 -8.0540 0.8380 H 1 <0> 0.1276 27 H11 0.4001 -6.8990 0.4863 H 1 <0> 0.1290 28 H12 0.3519 -4.4646 0.1389 H 1 <0> 0.1328 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 28 1 @MOLECULE ZINC01529390 17 17 0 0 0 SMALL USER_CHARGES 4-sulfobenzoic acid @ATOM 1 C1 -1.3262 3.3277 0.0322 C.ar 1 <0> -0.1075 2 C2 -2.5336 3.9948 0.0357 C.ar 1 <0> -0.0538 3 C3 -3.7205 3.2836 0.0374 C.ar 1 <0> -0.6666 4 C4 -3.7054 1.9000 0.0299 C.ar 1 <0> -0.0530 5 C5 -2.5051 1.2203 0.0206 C.ar 1 <0> -0.1163 6 C6 -1.3036 1.9317 0.0187 C.ar 1 <0> -0.0944 7 C7 -0.0144 1.2105 0.0087 C.2 1 <0> 0.4933 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6367 9 S1 -5.2583 4.1438 0.0488 S.o2 1 <0> 2.7085 10 O2 -5.0071 5.4319 -0.4962 O.2 1 <0> -1.0648 11 O3 -6.2231 3.2582 -0.5027 O.2 1 <0> -1.0652 12 H1 -0.4005 3.8840 0.0353 H 1 <0> 0.1274 13 H2 -2.5525 5.0746 0.0412 H 1 <0> 0.1268 14 H3 -4.6355 1.3511 0.0310 H 1 <0> 0.1265 15 H4 -2.4947 0.1404 0.0143 H 1 <0> 0.1235 16 O4 1.1429 1.8999 0.0013 O.co2 1 <0> -0.7605 17 O5 -5.6447 4.3556 1.5056 O.3 1 <0> -1.0872 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 11 2 17 9 17 1 @MOLECULE ZINC08689957 60 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1443 2.0146 -0.3291 C.3 1 <0> -0.1543 2 C2 0.3725 0.5057 -0.2196 C.3 1 <0> -0.1258 3 C3 0.8073 -0.0443 -1.5795 C.3 1 <0> -0.1215 4 C4 1.0355 -1.5532 -1.4700 C.3 1 <0> -0.1143 5 C5 1.4703 -2.1033 -2.8299 C.3 1 <0> -0.1024 6 C6 1.6951 -3.5895 -2.7220 C.2 1 <0> -0.1587 7 C7 1.1050 -4.4039 -3.5614 C.2 1 <0> -0.1531 8 C8 0.3399 -3.8508 -4.7360 C.3 1 <0> -0.0828 9 C9 0.8450 -4.4832 -6.0073 C.2 1 <0> -0.1532 10 C10 0.0027 -5.0429 -6.8399 C.2 1 <0> -0.1586 11 C11 -1.4813 -4.9077 -6.6152 C.3 1 <0> -0.1022 12 C12 -2.1412 -4.3593 -7.8820 C.3 1 <0> -0.1142 13 C13 -3.6478 -4.2220 -7.6537 C.3 1 <0> -0.1200 14 C14 -4.3076 -3.6736 -8.9206 C.3 1 <0> -0.1205 15 C15 -5.8143 -3.5363 -8.6923 C.3 1 <0> -0.1200 16 C16 -6.4741 -2.9879 -9.9591 C.3 1 <0> -0.1051 17 C17 -7.9807 -2.8506 -9.7309 C.3 1 <0> -0.1404 18 C18 -8.6306 -2.3105 -10.9787 C.2 1 <0> 0.5101 19 O1 -7.9553 -2.0600 -11.9544 O.2 1 <0> -0.5410 20 N1 -9.9624 -2.1058 -11.0103 N.am 1 <0> -0.7288 21 C19 -10.5942 -1.5807 -12.2233 C.3 1 <0> 0.1176 22 C20 -12.1008 -1.4434 -11.9951 C.3 1 <0> 0.0628 23 O2 -12.3422 -0.4598 -10.9870 O.3 1 <0> -0.5723 24 H1 1.0695 2.5006 -0.6386 H 1 <0> 0.0534 25 H2 -0.6340 2.2118 -1.0664 H 1 <0> 0.0534 26 H3 -0.1654 2.4065 0.6397 H 1 <0> 0.0535 27 H4 1.1508 0.3086 0.5177 H 1 <0> 0.0605 28 H5 -0.5527 0.0198 0.0900 H 1 <0> 0.0605 29 H6 0.0290 0.1528 -2.3168 H 1 <0> 0.0611 30 H7 1.7325 0.4416 -1.8890 H 1 <0> 0.0614 31 H8 1.8138 -1.7504 -0.7327 H 1 <0> 0.0615 32 H9 0.1103 -2.0392 -1.1604 H 1 <0> 0.0619 33 H10 0.6920 -1.9061 -3.5672 H 1 <0> 0.0756 34 H11 2.3955 -1.6173 -3.1394 H 1 <0> 0.0687 35 H12 2.3428 -3.9832 -1.9526 H 1 <0> 0.1087 36 H13 1.1667 -5.4717 -3.4116 H 1 <0> 0.1082 37 H14 -0.7205 -4.0729 -4.6161 H 1 <0> 0.0831 38 H15 0.4816 -2.7712 -4.7861 H 1 <0> 0.0832 39 H16 1.9013 -4.4749 -6.2318 H 1 <0> 0.1081 40 H17 0.3718 -5.6013 -7.6875 H 1 <0> 0.1087 41 H18 -1.9036 -5.8845 -6.3793 H 1 <0> 0.0683 42 H19 -1.6624 -4.2238 -5.7860 H 1 <0> 0.0753 43 H20 -1.7189 -3.3825 -8.1179 H 1 <0> 0.0621 44 H21 -1.9601 -5.0432 -8.7112 H 1 <0> 0.0618 45 H22 -4.0700 -5.1988 -7.4178 H 1 <0> 0.0612 46 H23 -3.8288 -3.5381 -6.8246 H 1 <0> 0.0609 47 H24 -3.8854 -2.6968 -9.1564 H 1 <0> 0.0624 48 H25 -4.1266 -4.3576 -9.7497 H 1 <0> 0.0623 49 H26 -6.2365 -4.5131 -8.4564 H 1 <0> 0.0619 50 H27 -5.9953 -2.8524 -7.8631 H 1 <0> 0.0621 51 H28 -6.0518 -2.0111 -10.1950 H 1 <0> 0.0695 52 H29 -6.2930 -3.6719 -10.7883 H 1 <0> 0.0694 53 H30 -8.4030 -3.8275 -9.4950 H 1 <0> 0.0929 54 H31 -8.1618 -2.1667 -8.9017 H 1 <0> 0.0936 55 H32 -10.5025 -2.3061 -10.2299 H 1 <0> 0.4035 56 H33 -10.1719 -0.6039 -12.4592 H 1 <0> 0.0751 57 H34 -10.4131 -2.2646 -13.0525 H 1 <0> 0.0823 58 H35 -12.5826 -1.1376 -12.9238 H 1 <0> 0.0647 59 H36 -12.5083 -2.4016 -11.6727 H 1 <0> 0.0540 60 H37 -13.2786 -0.3200 -10.7901 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 2 25 9 39 1 26 10 11 1 27 10 40 1 28 11 12 1 29 11 41 1 30 11 42 1 31 12 13 1 32 12 43 1 33 12 44 1 34 13 14 1 35 13 45 1 36 13 46 1 37 14 15 1 38 14 47 1 39 14 48 1 40 15 16 1 41 15 49 1 42 15 50 1 43 16 17 1 44 16 51 1 45 16 52 1 46 17 18 1 47 17 53 1 48 17 54 1 49 18 19 2 50 18 20 am 51 20 21 1 52 20 55 1 53 21 22 1 54 21 56 1 55 21 57 1 56 22 23 1 57 22 58 1 58 22 59 1 59 23 60 1 @MOLECULE ZINC01532179 42 41 0 0 0 SMALL USER_CHARGES dodecyl hydrogen sulfate @ATOM 1 C1 -2.3961 15.5433 7.4202 C.3 1 <0> -0.1537 2 C2 -2.2248 14.0266 7.5271 C.3 1 <0> -0.1262 3 C3 -1.7970 13.4648 6.1698 C.3 1 <0> -0.1212 4 C4 -1.6257 11.9482 6.2767 C.3 1 <0> -0.1211 5 C5 -1.1980 11.3863 4.9194 C.3 1 <0> -0.1205 6 C6 -1.0267 9.8697 5.0264 C.3 1 <0> -0.1206 7 C7 -0.5989 9.3078 3.6691 C.3 1 <0> -0.1202 8 C8 -0.4276 7.7912 3.7760 C.3 1 <0> -0.1208 9 C9 0.0002 7.2293 2.4187 C.3 1 <0> -0.1181 10 C10 0.1715 5.7127 2.5256 C.3 1 <0> -0.1216 11 C11 0.5992 5.1508 1.1683 C.3 1 <0> -0.1182 12 C12 0.7705 3.6342 1.2753 C.3 1 <0> 0.0846 13 O1 1.1700 3.1094 0.0076 O.3 1 <0> -0.7850 14 S1 1.3708 1.6007 -0.0024 S.o2 1 <0> 2.7784 15 O2 1.9822 1.2642 1.2353 O.2 1 <0> -1.0940 16 O3 1.9585 1.2775 -1.2552 O.2 1 <0> -1.0648 17 H1 -1.4504 15.9955 7.1214 H 1 <0> 0.0530 18 H2 -3.1590 15.7712 6.6758 H 1 <0> 0.0530 19 H3 -2.7008 15.9436 8.3871 H 1 <0> 0.0523 20 H4 -3.1705 13.5744 7.8258 H 1 <0> 0.0602 21 H5 -1.4618 13.7988 8.2714 H 1 <0> 0.0601 22 H6 -0.8513 13.9171 5.8710 H 1 <0> 0.0603 23 H7 -2.5600 13.6927 5.4254 H 1 <0> 0.0603 24 H8 -2.5714 11.4959 6.5755 H 1 <0> 0.0604 25 H9 -0.8628 11.7203 7.0211 H 1 <0> 0.0603 26 H10 -0.2523 11.8386 4.6207 H 1 <0> 0.0600 27 H11 -1.9609 11.6142 4.1751 H 1 <0> 0.0601 28 H12 -1.9723 9.4174 5.3251 H 1 <0> 0.0604 29 H13 -0.2637 9.6418 5.7707 H 1 <0> 0.0602 30 H14 0.3468 9.7601 3.3703 H 1 <0> 0.0600 31 H15 -1.3618 9.5357 2.9247 H 1 <0> 0.0602 32 H16 -1.3733 7.3389 4.0747 H 1 <0> 0.0613 33 H17 0.3353 7.5633 4.5204 H 1 <0> 0.0611 34 H18 0.9458 7.6816 2.1200 H 1 <0> 0.0617 35 H19 -0.7628 7.4572 1.6743 H 1 <0> 0.0621 36 H20 -0.7742 5.2604 2.8244 H 1 <0> 0.0659 37 H21 0.9344 5.4848 3.2700 H 1 <0> 0.0656 38 H22 1.5449 5.6031 0.8696 H 1 <0> 0.0706 39 H23 -0.1637 5.3787 0.4240 H 1 <0> 0.0716 40 H24 -0.1751 3.1819 1.5740 H 1 <0> 0.0709 41 H25 1.5335 3.4063 2.0196 H 1 <0> 0.0800 42 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1087 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 7 31 1 23 8 9 1 24 8 32 1 25 8 33 1 26 9 10 1 27 9 34 1 28 9 35 1 29 10 11 1 30 10 36 1 31 10 37 1 32 11 12 1 33 11 38 1 34 11 39 1 35 12 13 1 36 12 40 1 37 12 41 1 38 13 14 1 39 14 15 2 40 14 16 2 41 14 42 1 @MOLECULE ZINC03869459 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-3H-purin-6-one @ATOM 1 C1 2.9884 -2.0401 -0.0367 C.2 1 <0> 0.2441 2 N1 1.6874 -1.9841 -0.0243 N.2 1 <0> -0.4282 3 C2 1.2989 -0.6879 -0.0140 C.2 1 <0> -0.1122 4 C3 2.4499 0.0907 -0.0208 C.2 1 <0> 0.2627 5 N2 3.4995 -0.7755 -0.0351 N.pl3 1 <0> -0.4406 6 C4 4.9195 -0.4153 -0.0465 C.3 1 <0> 0.2689 7 H1 5.0800 0.4796 0.5547 H 1 <0> 0.1263 8 C5 5.3883 -0.1643 -1.5018 C.3 1 <0> 0.0742 9 H2 5.8111 0.8352 -1.6025 H 1 <0> 0.1078 10 C6 6.4657 -1.2355 -1.7150 C.3 1 <0> 0.0897 11 H3 6.0425 -2.1404 -2.1510 H 1 <0> 0.1034 12 C7 6.9355 -1.4750 -0.2544 C.3 1 <0> -0.0166 13 H4 7.5329 -0.6267 0.0797 H 1 <0> 0.1004 14 O1 5.7103 -1.5101 0.4777 O.3 1 <0> -0.3376 15 C8 7.7743 -2.7367 -0.2060 C.3 1 <0> 0.1130 16 O2 8.9868 -2.4601 -0.9474 O.3 1 <0> -0.7132 17 P1 8.9061 -1.8104 -2.4329 P.3 1 <0> 2.1348 18 O3 8.7184 -2.8768 -3.4418 O.2 1 <0> -1.0454 19 O4 7.6090 -0.7925 -2.4523 O.3 1 <0> -0.6957 20 O5 4.3073 -0.3473 -2.4183 O.3 1 <0> -0.5313 21 N3 2.3258 1.4563 -0.0126 N.2 1 <0> -0.5612 22 H5 -0.8945 1.8157 0.0195 H 1 <0> 0.4320 23 C9 1.0980 2.0378 0.0019 C.2 1 <0> 0.5889 24 N4 -0.0161 1.3379 0.0088 N.am 1 <0> -0.6178 25 C10 0.0021 -0.0041 0.0017 C.2 1 <0> 0.5891 26 O6 -1.0392 -0.6419 0.0085 O.2 1 <0> -0.4991 27 N5 1.0169 3.4046 0.0096 N.pl3 1 <0> -0.7472 28 H6 3.5728 -2.9482 -0.0467 H 1 <0> 0.2244 29 H7 8.0174 -2.9832 0.8276 H 1 <0> 0.1080 30 H8 7.2337 -3.5618 -0.6698 H 1 <0> 0.0766 31 H9 3.5670 0.2591 -2.2794 H 1 <0> 0.3752 32 H10 0.5190 3.7135 -0.8007 H 1 <0> 0.3733 33 H11 1.8267 3.9385 0.0048 H 1 <0> 0.3962 34 O7 10.2537 -0.9875 -2.7473 O.3 1 <0> -1.0427 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 19 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 34 1 29 20 31 1 30 21 23 2 31 22 24 1 32 23 24 1 33 23 27 1 34 24 25 am 35 25 26 2 36 27 33 1 37 27 32 1 @MOLECULE ZINC03869460 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-3H-purin-6-one @ATOM 1 C1 1.2785 1.7851 -0.0006 C.2 1 <0> 0.2216 2 N1 2.0774 0.7568 -0.0137 N.2 1 <0> -0.4206 3 C2 1.3403 -0.3781 -0.0128 C.2 1 <0> -0.1181 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2732 5 N2 -0.0164 1.3567 0.0095 N.pl3 1 <0> -0.4575 6 C4 -1.2096 2.2066 0.0200 C.3 1 <0> 0.2647 7 H1 -1.9953 1.7503 -0.5821 H 1 <0> 0.1494 8 C5 -1.7058 2.4013 1.4749 C.3 1 <0> 0.0802 9 H2 -1.0423 1.8979 2.1780 H 1 <0> 0.0972 10 C6 -1.6453 3.9221 1.6677 C.3 1 <0> 0.0976 11 H3 -2.5992 4.3897 1.4238 H 1 <0> 0.1075 12 C7 -0.5456 4.3053 0.6404 C.3 1 <0> -0.0327 13 H4 0.4277 3.9855 1.0125 H 1 <0> 0.0917 14 O1 -0.8848 3.5194 -0.4993 O.3 1 <0> -0.3200 15 C8 -0.5260 5.8066 0.4679 C.3 1 <0> 0.1143 16 O2 -0.1016 6.3837 1.7262 O.3 1 <0> -0.7134 17 P1 -0.8036 5.9217 3.1151 P.3 1 <0> 2.1409 18 O3 -2.0335 6.7111 3.3491 O.2 1 <0> -1.0488 19 O4 -1.1777 4.3416 2.9532 O.3 1 <0> -0.6992 20 O5 -3.0466 1.9281 1.6178 O.3 1 <0> -0.5327 21 N3 -0.9589 -0.9822 0.0059 N.2 1 <0> -0.5608 22 H5 0.8501 -3.6705 -0.0258 H 1 <0> 0.4322 23 C9 -0.6081 -2.2948 -0.0045 C.2 1 <0> 0.5901 24 N4 0.6462 -2.6915 -0.0186 N.am 1 <0> -0.6179 25 C10 1.6578 -1.8094 -0.0235 C.2 1 <0> 0.5897 26 O6 2.8177 -2.1908 -0.0362 O.2 1 <0> -0.4978 27 N5 -1.5979 -3.2408 -0.0000 N.pl3 1 <0> -0.7462 28 H6 1.5929 2.8183 0.0019 H 1 <0> 0.2218 29 H7 -1.5287 6.1535 0.2180 H 1 <0> 0.0757 30 H8 0.1715 6.0828 -0.3230 H 1 <0> 0.1084 31 H9 -3.1521 0.9844 1.4351 H 1 <0> 0.3853 32 H10 -1.5212 -3.8072 -0.8206 H 1 <0> 0.3727 33 H11 -2.5289 -2.9687 0.0107 H 1 <0> 0.3960 34 O7 0.2197 6.1219 4.3418 O.3 1 <0> -1.0446 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 19 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 34 1 29 20 31 1 30 21 23 2 31 22 24 1 32 23 24 1 33 23 27 1 34 24 25 am 35 25 26 2 36 27 33 1 37 27 32 1 @MOLECULE ZINC06117321 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3754 0.0096 C.ar 1 <0> -0.0992 2 C2 1.1747 2.0771 0.0020 C.ar 1 <0> -0.1046 3 C3 2.3728 1.3944 -0.0188 C.ar 1 <0> -0.1070 4 C4 2.3946 0.0048 -0.0292 C.ar 1 <0> -0.1186 5 C5 1.2077 -0.6924 -0.0120 C.ar 1 <0> -0.0952 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1103 7 C7 1.1575 -2.1996 0.0074 C.3 1 <0> 0.1555 8 N1 2.4906 -2.7418 -0.2761 N.pl3 1 <0> -0.6092 9 C8 3.6340 -2.1191 0.4114 C.3 1 <0> 0.1192 10 C9 3.7394 -0.6722 -0.0678 C.3 1 <0> 0.1285 11 H1 4.4319 -0.1307 0.5767 H 1 <0> 0.0935 12 O1 4.2355 -0.6558 -1.4078 O.3 1 <0> -0.5679 13 C10 2.6645 -3.7846 -1.1440 C.cat 1 <0> 0.7564 14 N2 1.7494 -4.7496 -1.2175 N.pl3 1 <0> -0.7883 15 N3 3.7490 -3.8351 -1.9157 N.pl3 1 <0> -0.7803 16 H2 -0.9578 1.9049 0.0259 H 1 <0> 0.1349 17 H3 1.1670 3.1570 0.0120 H 1 <0> 0.1337 18 H4 3.3022 1.9444 -0.0274 H 1 <0> 0.1292 19 H5 -0.9282 -0.5527 0.0067 H 1 <0> 0.1311 20 H6 0.8293 -2.5389 0.9899 H 1 <0> 0.1068 21 H7 0.4553 -2.5489 -0.7496 H 1 <0> 0.1030 22 H8 3.4720 -2.1397 1.4891 H 1 <0> 0.1223 23 H9 4.5496 -2.6567 0.1651 H 1 <0> 0.1066 24 H10 4.3495 0.2318 -1.7742 H 1 <0> 0.3977 25 H11 0.9596 -4.7129 -0.6556 H 1 <0> 0.4400 26 H12 4.4155 -3.1323 -1.8621 H 1 <0> 0.4459 27 H13 3.8723 -4.5746 -2.5312 H 1 <0> 0.4370 28 H14 1.8727 -5.4891 -1.8330 H 1 <0> 0.4390 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 1 14 7 20 1 15 7 21 1 16 8 9 1 17 8 13 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 12 1 23 12 24 1 24 13 14 2 25 13 15 1 26 14 25 1 27 14 28 1 28 15 26 1 29 15 27 1 @MOLECULE ZINC03869461 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-3H-purin-6-one @ATOM 1 C1 -5.6599 2.2399 0.0398 C.2 1 <0> 0.2314 2 N1 -4.9114 3.3055 0.0424 N.2 1 <0> -0.4265 3 C2 -3.6102 2.9340 0.0347 C.2 1 <0> -0.1179 4 C3 -3.5749 1.5449 0.0269 C.2 1 <0> 0.2735 5 N2 -4.8703 1.1278 0.0303 N.pl3 1 <0> -0.4461 6 C4 -5.3324 -0.2624 0.0252 C.3 1 <0> 0.2682 7 H1 -4.6608 -0.8788 0.6227 H 1 <0> 0.1275 8 C5 -5.3845 -0.7957 -1.4286 C.3 1 <0> 0.0794 9 H2 -5.0628 -0.0274 -2.1317 H 1 <0> 0.0888 10 C6 -6.8690 -1.1262 -1.6302 C.3 1 <0> 0.0938 11 H3 -7.4062 -0.2828 -2.0640 H 1 <0> 0.1036 12 C7 -7.3131 -1.3897 -0.1657 C.3 1 <0> -0.0185 13 H4 -6.9073 -2.3433 0.1720 H 1 <0> 0.1015 14 O1 -6.6786 -0.3367 0.5553 O.3 1 <0> -0.3399 15 C8 -8.8273 -1.4342 -0.1092 C.3 1 <0> 0.1133 16 O2 -9.2375 -2.6139 -0.8416 O.3 1 <0> -0.7160 17 P1 -8.6509 -2.8977 -2.3285 P.3 1 <0> 2.1404 18 O3 -9.4621 -2.1804 -3.3374 O.2 1 <0> -1.0524 19 O4 -7.1176 -2.3395 -2.3464 O.3 1 <0> -0.6832 20 O5 -4.5805 -1.9692 -1.5642 O.3 1 <0> -0.5152 21 N3 -2.3577 0.9135 0.0181 N.2 1 <0> -0.5305 22 H5 -0.3189 3.4321 0.0353 H 1 <0> 0.4258 23 C9 -1.2060 1.6342 0.0164 C.2 1 <0> 0.5917 24 N4 -1.1949 2.9498 0.0288 N.am 1 <0> -0.6411 25 C10 -2.3351 3.6578 0.0330 C.2 1 <0> 0.5868 26 O6 -2.3110 4.8786 0.0391 O.2 1 <0> -0.5020 27 N5 -0.0111 0.9658 0.0013 N.pl3 1 <0> -0.7437 28 H6 -6.7399 2.2371 0.0445 H 1 <0> 0.2274 29 H7 -9.1598 -1.5042 0.9265 H 1 <0> 0.1053 30 H8 -9.2441 -0.5411 -0.5747 H 1 <0> 0.0746 31 H9 -3.6426 -1.8272 -1.3768 H 1 <0> 0.3794 32 H10 0.0575 0.3874 0.8142 H 1 <0> 0.3845 33 H11 0.8223 1.4623 -0.0042 H 1 <0> 0.3828 34 O7 -8.6643 -4.4787 -2.6326 O.3 1 <0> -1.0467 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 19 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 34 1 29 20 31 1 30 21 23 2 31 22 24 1 32 23 24 1 33 23 27 1 34 24 25 am 35 25 26 2 36 27 33 1 37 27 32 1 @MOLECULE ZINC03869462 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-3H-purin-6-one @ATOM 1 C1 -1.7188 5.5249 0.0471 C.2 1 <0> 0.2402 2 N1 -0.4217 5.4097 0.0341 N.2 1 <0> -0.4271 3 C2 -0.0928 4.0970 0.0240 C.2 1 <0> -0.1157 4 C3 -1.2781 3.3718 0.0315 C.2 1 <0> 0.2645 5 N2 -2.2871 4.2850 0.0459 N.pl3 1 <0> -0.4514 6 C4 -3.7220 3.9901 0.0576 C.3 1 <0> 0.2646 7 H1 -3.9227 3.1034 -0.5438 H 1 <0> 0.1394 8 C5 -4.2010 3.7578 1.5159 C.3 1 <0> 0.0762 9 H2 -4.3025 2.6938 1.7298 H 1 <0> 0.1029 10 C6 -5.5760 4.4521 1.4980 C.3 1 <0> 0.0909 11 H3 -6.3501 3.8127 1.0737 H 1 <0> 0.1096 12 C7 -5.2447 5.6603 0.5821 C.3 1 <0> -0.0235 13 H4 -4.6314 6.3620 1.1474 H 1 <0> 0.0963 14 O1 -4.4585 5.1155 -0.4669 O.3 1 <0> -0.3341 15 C8 -6.5292 6.3556 0.1819 C.3 1 <0> 0.1110 16 O2 -7.0811 6.9404 1.3861 O.3 1 <0> -0.7139 17 P1 -7.2347 6.0451 2.7315 P.3 1 <0> 2.1355 18 O3 -8.5091 5.2934 2.6958 O.2 1 <0> -1.0498 19 O4 -5.9685 4.9951 2.7636 O.3 1 <0> -0.6817 20 O5 -3.3208 4.3846 2.4510 O.3 1 <0> -0.5157 21 N3 -1.2164 2.0020 0.0237 N.2 1 <0> -0.5584 22 H5 1.9842 1.4959 0.0051 H 1 <0> 0.4318 23 C9 -0.0164 1.3650 0.0192 C.2 1 <0> 0.5878 24 N4 1.1285 2.0133 0.0120 N.am 1 <0> -0.6178 25 C10 1.1715 3.3547 0.0137 C.2 1 <0> 0.5889 26 O6 2.2407 3.9443 0.0073 O.2 1 <0> -0.4991 27 N5 0.0022 -0.0041 0.0224 N.pl3 1 <0> -0.7466 28 H6 -2.2612 6.4588 0.0573 H 1 <0> 0.2220 29 H7 -6.3181 7.1365 -0.5486 H 1 <0> 0.1050 30 H8 -7.2296 5.6325 -0.2360 H 1 <0> 0.0733 31 H9 -2.4150 4.0471 2.4257 H 1 <0> 0.3709 32 H10 0.4703 -0.3330 -0.7979 H 1 <0> 0.3723 33 H11 -0.8311 -0.5005 0.0316 H 1 <0> 0.3960 34 O7 -7.1928 6.9942 4.0313 O.3 1 <0> -1.0443 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 19 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 34 1 29 20 31 1 30 21 23 2 31 22 24 1 32 23 24 1 33 23 27 1 34 24 25 am 35 25 26 2 36 27 33 1 37 27 32 1 @MOLECULE ZINC02557133 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.4902 2 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.2443 3 O1 0.7507 -0.4737 1.1148 O.2 1 <0> -0.8497 4 C2 0.8734 -0.4227 -1.5329 C.3 1 <0> -0.4508 5 C3 0.9658 -1.9439 -1.6683 C.3 1 <0> -0.0984 6 C4 1.7007 -2.2970 -2.9630 C.3 1 <0> -0.1167 7 C5 1.7931 -3.8182 -3.0984 C.3 1 <0> 0.0965 8 N1 2.4968 -4.1563 -4.3380 N.2 1 <0> -0.5104 9 C6 3.5560 -4.8186 -4.2947 C.1 1 <0> 0.2269 10 S2 4.8724 -5.6418 -4.2409 S.2 1 <0> -0.0296 11 H1 1.0001 2.1870 0.0043 H 1 <0> 0.0793 12 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1131 13 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.1078 14 H4 0.3274 -0.0147 -2.3835 H 1 <0> 0.1195 15 H5 1.8772 0.0015 -1.5082 H 1 <0> 0.0848 16 H6 1.5118 -2.3519 -0.8177 H 1 <0> 0.0712 17 H7 -0.0380 -2.3681 -1.6931 H 1 <0> 0.0821 18 H8 1.1547 -1.8890 -3.8136 H 1 <0> 0.0817 19 H9 2.7045 -1.8728 -2.9383 H 1 <0> 0.0670 20 H10 2.3391 -4.2262 -2.2478 H 1 <0> 0.0681 21 H11 0.7893 -4.2424 -3.1231 H 1 <0> 0.1035 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 14 1 9 4 15 1 10 5 6 1 11 5 16 1 12 5 17 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 8 1 17 7 20 1 18 7 21 1 19 8 9 2 20 9 10 2 @MOLECULE ZINC02564475 35 35 0 0 0 SMALL USER_CHARGES 2-amino-4-(1-carboxy-2-phenyl-ethyl)amino-4-oxo-butanoic acid @ATOM 1 C1 5.1162 6.8876 -4.7087 C.ar 1 <0> -0.1334 2 C2 4.1138 6.0110 -5.0799 C.ar 1 <0> -0.1202 3 C3 2.7932 6.3159 -4.8079 C.ar 1 <0> -0.1201 4 C4 2.4750 7.4973 -4.1647 C.ar 1 <0> -0.0676 5 C5 3.4769 8.3763 -3.7981 C.ar 1 <0> -0.1160 6 C6 4.7979 8.0690 -4.0654 C.ar 1 <0> -0.1189 7 C7 1.0353 7.8299 -3.8686 C.3 1 <0> -0.0784 8 C8 0.6567 7.2773 -2.4930 C.3 1 <0> 0.1082 9 H1 1.3530 7.6564 -1.7450 H 1 <0> 0.0924 10 C9 -0.7426 7.7144 -2.1438 C.2 1 <0> 0.4567 11 O1 -1.6002 6.8882 -1.9391 O.co2 1 <0> -0.6226 12 N1 0.7186 5.8139 -2.5206 N.am 1 <0> -0.6822 13 C10 0.9272 5.1266 -1.3802 C.2 1 <0> 0.5133 14 O2 1.0636 5.7196 -0.3311 O.2 1 <0> -0.5664 15 C11 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1468 16 C12 1.2350 3.0943 0.0069 C.3 1 <0> 0.0049 17 H2 0.4688 3.4843 0.6769 H 1 <0> 0.1455 18 C13 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4584 19 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6222 20 H3 6.1479 6.6496 -4.9215 H 1 <0> 0.1166 21 H4 4.3625 5.0881 -5.5828 H 1 <0> 0.1187 22 H5 2.0101 5.6312 -5.0983 H 1 <0> 0.1184 23 H6 3.2279 9.3014 -3.2995 H 1 <0> 0.1241 24 H7 5.5809 8.7541 -3.7757 H 1 <0> 0.1185 25 H8 0.3952 7.3821 -4.6288 H 1 <0> 0.0744 26 H9 0.9037 8.9119 -3.8743 H 1 <0> 0.1004 27 H10 0.6096 5.3396 -3.3597 H 1 <0> 0.3969 28 H11 1.8055 3.3043 -2.0598 H 1 <0> 0.1067 29 H12 0.0485 3.2247 -1.7864 H 1 <0> 0.1388 30 H13 3.2870 3.1816 -0.1348 H 1 <0> 0.4258 31 H14 2.6024 4.5358 0.5458 H 1 <0> 0.4298 32 O4 -1.0363 9.0215 -2.0603 O.co2 1 <0> -0.7604 33 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7021 34 N2 2.5594 3.5194 0.4930 N.4 1 <0> -0.6227 35 H15 2.7168 3.1284 1.4293 H 1 <0> 0.4314 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 32 1 21 12 13 am 22 12 27 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 28 1 27 15 29 1 28 16 17 1 29 16 18 1 30 16 34 1 31 18 19 2 32 18 33 1 33 30 34 1 34 31 34 1 35 34 35 1 @MOLECULE ZINC00897714 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 3.9804 -1.2426 0.2278 C.3 1 <0> 0.0233 2 O1 2.6595 -1.7812 0.1438 O.3 1 <0> -0.2996 3 C2 1.9513 -1.5065 -0.9843 C.ar 1 <0> 0.1426 4 C3 2.5186 -0.7416 -1.9874 C.ar 1 <0> -0.2039 5 C4 1.7915 -0.4604 -3.1451 C.ar 1 <0> 0.0356 6 C5 0.4930 -0.9519 -3.2879 C.ar 1 <0> -0.1931 7 C6 -0.0704 -1.7165 -2.2823 C.ar 1 <0> 0.1438 8 C7 0.6583 -2.0001 -1.1311 C.ar 1 <0> 0.0574 9 O2 0.1046 -2.7566 -0.1462 O.3 1 <0> -0.4707 10 O3 -1.3356 -2.1957 -2.4210 O.3 1 <0> -0.2997 11 C8 -2.0235 -1.8707 -3.6306 C.3 1 <0> 0.0223 12 C9 2.3960 0.3579 -4.2189 C.2 1 <0> -0.0130 13 C10 2.2420 1.7556 -4.1694 C.2 1 <0> 0.1153 14 C11 2.8120 2.5024 -5.1773 C.2 1 <0> -0.2000 15 C12 3.4995 1.7661 -6.1651 C.ar 1 <0> -0.1064 16 C13 4.1292 2.4011 -7.2511 C.ar 1 <0> 0.1143 17 C14 4.7851 1.6493 -8.1857 C.ar 1 <0> -0.1795 18 C15 4.8343 0.2587 -8.0702 C.ar 1 <0> 0.1623 19 C16 4.2261 -0.3879 -7.0165 C.ar 1 <0> -0.2234 20 C17 3.5446 0.3547 -6.0402 C.ar 1 <0> 0.1692 21 O4 3.0062 -0.2019 -5.1003 O.3 1 <0> -0.0832 22 O5 5.4914 -0.4676 -9.0111 O.3 1 <0> -0.4896 23 O6 4.0853 3.7527 -7.3706 O.3 1 <0> -0.4827 24 O7 1.5527 2.3500 -3.1599 O.3 1 <0> -0.4732 25 H1 4.5821 -1.6258 -0.5964 H 1 <0> 0.0585 26 H2 3.9339 -0.1552 0.1687 H 1 <0> 0.0575 27 H3 4.4329 -1.5360 1.1750 H 1 <0> 0.1061 28 H4 3.5234 -0.3619 -1.8747 H 1 <0> 0.1382 29 H5 -0.0715 -0.7352 -4.1828 H 1 <0> 0.1388 30 H6 -0.3773 -2.2455 0.5184 H 1 <0> 0.3863 31 H7 -1.4669 -2.2628 -4.4818 H 1 <0> 0.0590 32 H8 -3.0193 -2.3136 -3.6125 H 1 <0> 0.1067 33 H9 -2.1091 -0.7877 -3.7201 H 1 <0> 0.0595 34 H10 2.7371 3.5793 -5.2092 H 1 <0> 0.1526 35 H11 5.2688 2.1349 -9.0203 H 1 <0> 0.1404 36 H12 4.2733 -1.4643 -6.9423 H 1 <0> 0.1478 37 H13 6.4268 -0.6126 -8.8136 H 1 <0> 0.3961 38 H14 4.8175 4.2100 -6.9348 H 1 <0> 0.3890 39 H15 2.0982 2.5874 -2.3976 H 1 <0> 0.3953 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 29 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 30 1 18 10 11 1 19 11 31 1 20 11 32 1 21 11 33 1 22 12 21 2 23 12 13 1 24 13 14 2 25 13 24 1 26 14 15 1 27 14 34 1 28 15 20 ar 29 15 16 ar 30 16 17 ar 31 16 23 1 32 17 18 ar 33 17 35 1 34 18 19 ar 35 18 22 1 36 19 20 ar 37 19 36 1 38 20 21 1 39 22 37 1 40 23 38 1 41 24 39 1 @MOLECULE ZINC01529790 15 14 0 0 0 SMALL USER_CHARGES 2-methylsulfanylethanesulfonic acid @ATOM 1 C1 -1.6250 5.7497 3.2837 C.3 1 <0> -0.1241 2 S1 -1.6126 3.9358 3.2992 S.3 1 <0> -0.2767 3 C2 -0.8522 3.4886 1.7141 C.3 1 <0> -0.0589 4 C3 -0.7790 1.9650 1.5954 C.3 1 <0> -0.6568 5 S2 -0.0186 1.5178 0.0104 S.o2 1 <0> 2.6431 6 O1 1.3503 1.8990 -0.0006 O.2 1 <0> -1.0501 7 O2 -0.8786 1.8746 -1.0630 O.2 1 <0> -1.0501 8 H1 -0.6031 6.1193 3.1997 H 1 <0> 0.0747 9 H2 -2.2098 6.1018 2.4338 H 1 <0> 0.0747 10 H3 -2.0697 6.1179 4.2082 H 1 <0> 0.0971 11 H4 0.1535 3.9058 1.6631 H 1 <0> 0.0884 12 H5 -1.4532 3.8882 0.8973 H 1 <0> 0.0884 13 H6 -1.7847 1.5478 1.6465 H 1 <0> 0.1151 14 H7 -0.1780 1.5654 2.4123 H 1 <0> 0.1151 15 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -1.0797 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 3 4 1 7 3 11 1 8 3 12 1 9 4 5 1 10 4 13 1 11 4 14 1 12 5 6 2 13 5 7 2 14 5 15 1 @MOLECULE ZINC03869471 24 24 0 0 0 SMALL USER_CHARGES 3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid @ATOM 1 C1 -2.8730 0.1303 1.4197 C.2 1 <0> -0.2969 2 C2 -2.5081 1.2698 2.0096 C.2 1 <0> 0.0479 3 C3 -2.9922 1.5858 3.3649 C.2 1 <0> 0.5115 4 O1 -2.6599 2.6238 3.9022 O.co2 1 <0> -0.6169 5 O2 -1.6893 2.1399 1.3600 O.3 1 <0> -0.2883 6 C4 -1.3525 1.8269 0.0070 C.3 1 <0> 0.1151 7 H1 -2.2083 1.3578 -0.4784 H 1 <0> 0.0813 8 C5 -0.1844 0.8763 -0.0106 C.2 1 <0> -0.1354 9 C6 1.0716 1.3556 0.0465 C.2 1 <0> -0.1152 10 C7 1.2899 2.8160 0.1303 C.2 1 <0> -0.0350 11 C8 0.3224 3.6469 -0.2317 C.2 1 <0> -0.2346 12 C9 -0.9932 3.1120 -0.7302 C.3 1 <0> 0.1512 13 H2 -1.7723 3.8559 -0.5635 H 1 <0> 0.0680 14 O3 -0.8933 2.8357 -2.1286 O.3 1 <0> -0.5537 15 C10 2.2227 0.4310 0.0263 C.2 1 <0> 0.4955 16 O4 2.0378 -0.7678 -0.0422 O.co2 1 <0> -0.6346 17 H3 -3.5937 -0.5178 1.8962 H 1 <0> 0.1176 18 H4 -2.4477 -0.1442 0.4657 H 1 <0> 0.0954 19 H5 -0.3546 -0.1884 -0.0735 H 1 <0> 0.1255 20 H6 2.2333 3.2039 0.4851 H 1 <0> 0.1221 21 H7 0.4791 4.7136 -0.1683 H 1 <0> 0.1125 22 H8 -0.6757 3.6084 -2.6677 H 1 <0> 0.3751 23 O5 -3.8038 0.7234 4.0087 O.co2 1 <0> -0.7437 24 O6 3.4780 0.9168 0.0837 O.co2 1 <0> -0.7645 @BOND 1 1 2 2 2 1 17 1 3 1 18 1 4 2 3 1 5 2 5 1 6 3 4 2 7 3 23 1 8 5 6 1 9 6 7 1 10 6 12 1 11 6 8 1 12 8 9 2 13 8 19 1 14 9 10 1 15 9 15 1 16 10 11 2 17 10 20 1 18 11 12 1 19 11 21 1 20 12 13 1 21 12 14 1 22 14 22 1 23 15 16 2 24 15 24 1 @MOLECULE ZINC08860452 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2028 1.5448 -0.6355 C.3 1 <0> -0.1545 2 C2 -0.1638 0.0154 -0.6238 C.3 1 <0> -0.1252 3 C3 -1.5652 -0.5283 -0.3386 C.3 1 <0> -0.1221 4 C4 -1.5262 -2.0578 -0.3269 C.3 1 <0> -0.1137 5 C5 -2.9276 -2.6015 -0.0417 C.3 1 <0> -0.1018 6 C6 -2.8891 -4.1080 -0.0302 C.2 1 <0> -0.1579 7 C7 -3.3764 -4.7678 0.9913 C.2 1 <0> -0.1501 8 C8 -4.1261 -4.0347 2.0736 C.3 1 <0> -0.1283 9 C9 -5.4957 -4.6858 2.2761 C.3 1 <0> 0.1438 10 H1 -5.3662 -5.7485 2.4806 H 1 <0> 0.1072 11 C10 -6.1956 -4.0320 3.4396 C.2 1 <0> -0.1969 12 C11 -7.4122 -3.5117 3.2787 C.2 1 <0> -0.1103 13 C12 -8.0925 -2.8763 4.4096 C.2 1 <0> -0.1364 14 C13 -9.3238 -2.3497 4.2467 C.2 1 <0> -0.0992 15 C14 -10.0040 -1.7143 5.3776 C.2 1 <0> -0.1436 16 C15 -11.2206 -1.1940 5.2166 C.2 1 <0> -0.1606 17 C16 -11.9205 -0.5403 6.3801 C.3 1 <0> 0.1312 18 H2 -12.8110 -1.1139 6.6374 H 1 <0> 0.1111 19 C17 -12.3249 0.8847 5.9968 C.3 1 <0> -0.1454 20 C18 -13.1436 1.5049 7.1307 C.3 1 <0> -0.0896 21 C19 -13.5480 2.9299 6.7474 C.3 1 <0> -0.1839 22 C20 -14.3544 3.5409 7.8643 C.2 1 <0> 0.4873 23 O1 -14.5845 2.8963 8.8733 O.co2 1 <0> -0.6979 24 O2 -14.7768 4.6797 7.7588 O.co2 1 <0> -0.7099 25 O3 -11.0391 -0.4993 7.5042 O.3 1 <0> -0.5541 26 O4 -6.2812 -4.5205 1.0938 O.3 1 <0> -0.5558 27 H3 0.7956 1.9322 -0.8387 H 1 <0> 0.0528 28 H4 -0.8892 1.8849 -1.4110 H 1 <0> 0.0536 29 H5 -0.5425 1.9071 0.3348 H 1 <0> 0.0541 30 H6 0.1760 -0.3468 -1.5941 H 1 <0> 0.0598 31 H7 0.5226 -0.3246 0.1517 H 1 <0> 0.0601 32 H8 -1.9049 -0.1661 0.6317 H 1 <0> 0.0616 33 H9 -2.2516 -0.1883 -1.1141 H 1 <0> 0.0616 34 H10 -1.1864 -2.4200 -1.2972 H 1 <0> 0.0609 35 H11 -0.8398 -2.3978 0.4486 H 1 <0> 0.0612 36 H12 -3.2673 -2.2393 0.9286 H 1 <0> 0.0745 37 H13 -3.6140 -2.2615 -0.8172 H 1 <0> 0.0688 38 H14 -2.4599 -4.6436 -0.8640 H 1 <0> 0.1075 39 H15 -3.2409 -5.8372 1.0576 H 1 <0> 0.1081 40 H16 -3.5600 -4.0824 3.0039 H 1 <0> 0.0807 41 H17 -4.2586 -2.9928 1.7820 H 1 <0> 0.0821 42 H18 -5.7115 -3.9851 4.4039 H 1 <0> 0.1182 43 H19 -7.8964 -3.5587 2.3144 H 1 <0> 0.1197 44 H20 -7.6083 -2.8294 5.3738 H 1 <0> 0.1144 45 H21 -9.8079 -2.3967 3.2824 H 1 <0> 0.1131 46 H22 -9.5199 -1.6674 6.3418 H 1 <0> 0.1224 47 H23 -11.7048 -1.2410 4.2523 H 1 <0> 0.1176 48 H24 -11.4298 1.4827 5.8257 H 1 <0> 0.0604 49 H25 -12.9247 0.8598 5.0870 H 1 <0> 0.0667 50 H26 -14.0387 0.9069 7.3018 H 1 <0> 0.0585 51 H27 -12.5438 1.5298 8.0405 H 1 <0> 0.0660 52 H28 -12.6529 3.5280 6.5763 H 1 <0> 0.0536 53 H29 -14.1478 2.9051 5.8376 H 1 <0> 0.0536 54 H30 -10.2237 -0.0039 7.3468 H 1 <0> 0.3713 55 H31 -6.4371 -3.5975 0.8510 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 1 25 9 11 1 26 9 26 1 27 11 12 2 28 11 42 1 29 12 13 1 30 12 43 1 31 13 14 2 32 13 44 1 33 14 15 1 34 14 45 1 35 15 16 2 36 15 46 1 37 16 17 1 38 16 47 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC04352598 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1502 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0446 3 C3 -1.4014 -0.5179 0.2133 C.3 1 <0> -0.1019 4 C4 -1.9436 0.1663 1.4815 C.3 1 <0> -0.1192 5 C5 -1.0421 -0.0823 2.6851 C.3 1 <0> -0.0668 6 H1 -1.0721 -1.1431 2.9340 H 1 <0> 0.0655 7 C6 0.4155 0.3211 2.4081 C.3 1 <0> -0.0762 8 H2 0.4720 1.3888 2.1962 H 1 <0> 0.0869 9 C7 0.8657 -0.5042 1.1984 C.3 1 <0> -0.0829 10 H3 0.7309 -1.5709 1.3775 H 1 <0> 0.0808 11 C8 2.2464 -0.1831 0.6072 C.3 1 <0> -0.0917 12 C9 2.0512 -0.5626 -0.8606 C.2 1 <0> -0.1691 13 C10 0.7695 -0.4741 -1.1863 C.2 1 <0> -0.1532 14 C11 1.2661 -0.0126 3.6347 C.3 1 <0> -0.1132 15 C12 0.7493 0.7742 4.8411 C.3 1 <0> -0.1186 16 C13 -0.7080 0.3965 5.1141 C.3 1 <0> -0.0671 17 H4 -0.7720 -0.6691 5.3341 H 1 <0> 0.0776 18 C14 -1.5434 0.7203 3.8868 C.3 1 <0> -0.0451 19 C15 -3.0037 0.3613 4.1682 C.3 1 <0> -0.1063 20 C16 -3.5040 1.1675 5.3686 C.3 1 <0> -0.1556 21 C17 -2.6516 0.8368 6.5955 C.3 1 <0> 0.1071 22 H5 -3.0080 1.4108 7.4508 H 1 <0> 0.0506 23 C18 -1.2252 1.1966 6.3117 C.3 1 <0> -0.1125 24 O1 -2.7525 -0.5592 6.8833 O.3 1 <0> -0.5628 25 C19 -1.4377 2.2156 3.5807 C.3 1 <0> -0.1540 26 H6 1.0037 1.9031 -0.0116 H 1 <0> 0.0546 27 H7 -0.5582 1.8866 -0.8653 H 1 <0> 0.0512 28 H8 -0.5163 1.8774 0.9142 H 1 <0> 0.0726 29 H9 -2.0245 -0.2611 -0.6434 H 1 <0> 0.0617 30 H10 -1.3849 -1.5990 0.3518 H 1 <0> 0.0625 31 H11 -2.0125 1.2396 1.3046 H 1 <0> 0.0695 32 H12 -2.9392 -0.2218 1.6968 H 1 <0> 0.0616 33 H13 2.4774 0.8773 0.7088 H 1 <0> 0.0776 34 H14 3.0208 -0.7956 1.0690 H 1 <0> 0.0664 35 H15 2.8419 -0.8594 -1.5338 H 1 <0> 0.1227 36 H16 0.3498 -0.7051 -2.1543 H 1 <0> 0.1235 37 H17 1.2012 -1.0807 3.8424 H 1 <0> 0.0601 38 H18 2.3042 0.2580 3.4418 H 1 <0> 0.0611 39 H19 1.3555 0.5375 5.7155 H 1 <0> 0.0592 40 H20 0.8146 1.8421 4.6329 H 1 <0> 0.0633 41 H21 -3.6108 0.5965 3.2940 H 1 <0> 0.0626 42 H22 -3.0803 -0.7035 4.3882 H 1 <0> 0.0667 43 H23 -3.4269 2.2323 5.1489 H 1 <0> 0.0732 44 H24 -4.5445 0.9123 5.5696 H 1 <0> 0.0610 45 H25 -0.6195 0.9697 7.1890 H 1 <0> 0.0662 46 H26 -1.1609 2.2622 6.0917 H 1 <0> 0.0771 47 H27 -3.6527 -0.8578 7.0723 H 1 <0> 0.3748 48 H28 -2.0452 2.4515 2.7070 H 1 <0> 0.0548 49 H29 -1.7949 2.7879 4.4368 H 1 <0> 0.0572 50 H30 -0.3976 2.4728 3.3801 H 1 <0> 0.0611 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 14 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 2 26 12 35 1 27 13 36 1 28 14 15 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 17 1 35 16 23 1 36 16 18 1 37 18 19 1 38 18 25 1 39 19 20 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 23 1 47 21 24 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC01530285 29 28 0 0 0 SMALL USER_CHARGES 2-amino-5-oxo-5-(2-sulfoethylamino)pentanoic acid @ATOM 1 C1 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1117 2 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1524 3 C3 0.6858 5.6686 -2.7740 C.2 1 <0> 0.5034 4 O1 0.5769 4.8925 -3.6996 O.2 1 <0> -0.5303 5 N1 0.5918 6.9952 -2.9923 N.am 1 <0> -0.7208 6 C4 0.3581 7.4998 -4.3477 C.3 1 <0> 0.1326 7 C5 0.2934 9.0282 -4.3188 C.3 1 <0> -0.6914 8 S1 0.0040 9.6529 -5.9971 S.o2 1 <0> 2.6427 9 O2 1.1388 9.4027 -6.8149 O.2 1 <0> -1.0481 10 O3 -1.2986 9.2924 -6.4357 O.2 1 <0> -1.0468 11 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.0166 12 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1397 13 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4563 14 O4 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6190 15 H2 3.2870 3.1816 -0.1348 H 1 <0> 0.4353 16 H3 2.6024 4.5358 0.5458 H 1 <0> 0.4179 17 H4 1.8055 3.3043 -2.0598 H 1 <0> 0.0919 18 H5 0.0485 3.2247 -1.7864 H 1 <0> 0.1205 19 H6 0.1116 5.4665 -0.7286 H 1 <0> 0.1054 20 H7 1.8686 5.5461 -1.0019 H 1 <0> 0.0831 21 H8 0.6789 7.6160 -2.2520 H 1 <0> 0.4000 22 H9 1.1727 7.1828 -4.9989 H 1 <0> 0.0783 23 H10 -0.5843 7.1033 -4.7255 H 1 <0> 0.0791 24 H11 -0.5212 9.3451 -3.6677 H 1 <0> 0.1129 25 H12 1.2358 9.4246 -3.9410 H 1 <0> 0.1119 26 O5 -0.0414 11.1669 -5.8484 O.3 1 <0> -1.0807 27 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7017 28 N2 2.5594 3.5194 0.4930 N.4 1 <0> -0.6267 29 H13 2.7168 3.1284 1.4293 H 1 <0> 0.4350 @BOND 1 1 2 1 2 1 11 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 21 1 12 6 7 1 13 6 22 1 14 6 23 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 9 2 19 8 10 2 20 8 26 1 21 11 12 1 22 11 13 1 23 11 28 1 24 13 14 2 25 13 27 1 26 15 28 1 27 16 28 1 28 28 29 1 @MOLECULE ZINC03869481 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.1816 1.1422 -0.7761 C.2 1 <0> -0.2903 2 C2 1.0008 1.8048 -0.7798 C.2 1 <0> 0.1986 3 N1 -0.0164 1.3585 0.0095 N.am 1 <0> -0.5330 4 C3 0.1512 0.2709 0.7841 C.2 1 <0> 0.6510 5 O1 -0.7702 -0.1147 1.4843 O.2 1 <0> -0.5435 6 N2 1.3066 -0.3914 0.7986 N.2 1 <0> -0.6083 7 C4 2.3248 0.0062 0.0469 C.2 1 <0> 0.4589 8 N3 3.5133 -0.6861 0.0698 N.pl3 1 <0> -0.7504 9 C5 -1.2971 2.0698 0.0194 C.3 1 <0> 0.2811 10 H1 -2.1142 1.3817 -0.1973 H 1 <0> 0.1451 11 C6 -1.5202 2.7565 1.3851 C.3 1 <0> 0.0512 12 H2 -0.9436 2.2561 2.1630 H 1 <0> 0.0814 13 C7 -1.0069 4.1977 1.1690 C.3 1 <0> 0.0444 14 H3 -0.1745 4.4112 1.8396 H 1 <0> 0.0815 15 C8 -0.5343 4.2112 -0.3017 C.3 1 <0> 0.0622 16 H4 0.5356 4.0104 -0.3583 H 1 <0> 0.0904 17 O2 -1.2794 3.1505 -0.9385 O.3 1 <0> -0.3155 18 C9 -0.8576 5.5576 -0.9527 C.3 1 <0> 0.1496 19 O3 -0.3105 5.5922 -2.2723 O.3 1 <0> -0.7597 20 P1 -0.4602 6.8621 -3.2506 P.3 1 <0> 2.1340 21 O4 -1.8925 7.2039 -3.3996 O.2 1 <0> -1.1637 22 O5 -2.0632 5.1401 1.3641 O.3 1 <0> -0.5203 23 O6 -2.9093 2.7648 1.7203 O.3 1 <0> -0.5299 24 H5 3.0010 1.4783 -1.3941 H 1 <0> 0.1659 25 H6 0.8664 2.6774 -1.4018 H 1 <0> 0.1976 26 H7 3.7181 -1.0272 -0.8477 H 1 <0> 0.3709 27 H8 3.6088 -1.4672 0.6369 H 1 <0> 0.3712 28 H9 -1.9388 5.6859 -1.0041 H 1 <0> 0.0585 29 H10 -0.4241 6.3619 -0.3584 H 1 <0> 0.0546 30 H11 -2.4385 5.1312 2.2553 H 1 <0> 0.3674 31 H12 -3.1066 3.1844 2.5689 H 1 <0> 0.3790 32 O7 0.3289 8.1179 -2.6244 O.3 1 <0> -1.2010 33 O8 0.1589 6.5043 -4.6931 O.3 1 <0> -1.1790 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 22 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 20 1 30 20 21 2 31 20 32 1 32 20 33 1 33 22 30 1 34 23 31 1 @MOLECULE ZINC03869482 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3017 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2192 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5199 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6444 5 O1 3.3676 -0.5804 -0.0336 O.2 1 <0> -0.5191 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6084 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4562 8 N3 -1.1774 -0.7119 0.0090 N.pl3 1 <0> -0.7516 9 C5 3.6056 2.0915 -0.0211 C.3 1 <0> 0.2926 10 H1 4.1717 1.8444 -0.9193 H 1 <0> 0.1143 11 C6 4.4237 1.7448 1.2425 C.3 1 <0> 0.0473 12 H2 3.7646 1.4164 2.0461 H 1 <0> 0.0767 13 C7 5.1150 3.0744 1.6187 C.3 1 <0> 0.0448 14 H3 6.1989 2.9655 1.5809 H 1 <0> 0.0898 15 C8 4.6327 4.0671 0.5378 C.3 1 <0> 0.0907 16 H4 5.3581 4.1264 -0.2737 H 1 <0> 0.0999 17 O2 3.3855 3.5166 0.0583 O.3 1 <0> -0.3425 18 C9 4.4048 5.4510 1.1492 C.3 1 <0> 0.1477 19 O3 4.0726 6.3798 0.1152 O.3 1 <0> -0.7579 20 P1 3.7664 7.9348 0.3985 P.3 1 <0> 2.1343 21 O4 2.6872 8.0497 1.4048 O.2 1 <0> -1.1642 22 O5 4.7013 3.5040 2.9173 O.3 1 <0> -0.5343 23 O6 5.3967 0.7401 0.9491 O.3 1 <0> -0.5286 24 H5 -0.9548 1.9415 0.0171 H 1 <0> 0.1624 25 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1930 26 H7 -1.6983 -0.4835 0.8315 H 1 <0> 0.3691 27 H8 -1.1611 -1.6818 0.0037 H 1 <0> 0.3704 28 H9 3.5874 5.4003 1.8685 H 1 <0> 0.0542 29 H10 5.3133 5.7792 1.6542 H 1 <0> 0.0559 30 H11 4.9273 2.8866 3.6264 H 1 <0> 0.3709 31 H12 5.9390 0.4843 1.7078 H 1 <0> 0.3756 32 O7 5.0968 8.6512 0.9542 O.3 1 <0> -1.2014 33 O8 3.3036 8.6483 -0.9685 O.3 1 <0> -1.1796 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 22 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 20 1 30 20 21 2 31 20 32 1 32 20 33 1 33 22 30 1 34 23 31 1 @MOLECULE ZINC03869483 33 34 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.2762 1.8244 -0.7248 C.2 1 <0> -0.2964 2 C2 0.1055 1.1441 -0.7246 C.2 1 <0> 0.1954 3 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5237 4 C3 1.0522 -0.4565 0.7114 C.2 1 <0> 0.6641 5 O1 0.9403 -1.4835 1.3602 O.2 1 <0> -0.5332 6 N2 2.2102 0.2014 0.7211 N.2 1 <0> -0.6090 7 C4 2.3575 1.3235 0.0290 C.2 1 <0> 0.4552 8 N3 3.5583 1.9943 0.0462 N.pl3 1 <0> -0.7526 9 C5 -1.2588 -0.7500 0.0105 C.3 1 <0> 0.2843 10 H1 -1.0784 -1.8013 -0.2138 H 1 <0> 0.1424 11 C6 -1.9603 -0.6048 1.3792 C.3 1 <0> 0.0452 12 H2 -2.4983 -1.5186 1.6314 H 1 <0> 0.0961 13 C7 -2.9453 0.5677 1.1737 C.3 1 <0> 0.0454 14 H3 -2.7072 1.3894 1.8491 H 1 <0> 0.0842 15 C8 -2.7224 0.9922 -0.2948 C.3 1 <0> 0.0628 16 H4 -2.0087 1.8144 -0.3480 H 1 <0> 0.0927 17 O2 -2.1852 -0.1824 -0.9410 O.3 1 <0> -0.3189 18 C9 -4.0495 1.3977 -0.9393 C.3 1 <0> 0.1483 19 O3 -3.8067 1.8962 -2.2564 O.3 1 <0> -0.7593 20 P1 -4.9810 2.4151 -3.2279 P.3 1 <0> 2.1338 21 O4 -5.7641 3.4646 -2.5382 O.2 1 <0> -1.1656 22 O5 -4.2914 0.1315 1.3728 O.3 1 <0> -0.5325 23 O6 -1.0097 -0.2875 2.3979 O.3 1 <0> -0.5343 24 H5 1.3803 2.7364 -1.2939 H 1 <0> 0.1615 25 H6 -0.7373 1.5077 -1.2937 H 1 <0> 0.1931 26 H7 3.9209 2.0525 -0.8839 H 1 <0> 0.3684 27 H8 4.3003 1.6473 0.5657 H 1 <0> 0.3693 28 H9 -4.7066 0.5298 -0.9947 H 1 <0> 0.0567 29 H10 -4.5229 2.1742 -0.3385 H 1 <0> 0.0560 30 H11 -4.4694 -0.2013 2.2631 H 1 <0> 0.3719 31 H12 -1.3962 -0.1850 3.2783 H 1 <0> 0.3761 32 O7 -4.3362 3.0227 -4.5721 O.3 1 <0> -1.1788 33 O8 -5.9482 1.1845 -3.6053 O.3 1 <0> -1.1989 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 23 1 20 13 14 1 21 13 15 1 22 13 22 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 20 1 30 20 21 2 31 20 32 1 32 20 33 1 33 22 30 1 34 23 31 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0235 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3343 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4277 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0388 5 H1 -1.9835 -0.3330 -0.7075 H 1 <0> 0.1326 6 C4 -1.9085 -0.7230 1.4098 C.3 1 <0> 0.0666 7 H2 -2.1834 0.3046 1.6476 H 1 <0> 0.1182 8 C5 -3.1563 -1.6074 1.4513 C.3 1 <0> 0.0115 9 H3 -3.9157 -1.1957 0.7865 H 1 <0> 0.1002 10 C6 -3.6926 -1.6537 2.8589 C.2 1 <0> 0.4803 11 O2 -4.1269 -0.6404 3.3795 O.co2 1 <0> -0.6944 12 O3 -3.6922 -2.7046 3.4771 O.co2 1 <0> -0.6832 13 O4 -2.8176 -2.9292 1.0268 O.3 1 <0> -0.5368 14 O5 -0.9579 -1.1953 2.3665 O.3 1 <0> -0.5438 15 O6 -1.0393 -2.1352 -0.3482 O.3 1 <0> -0.5173 16 O7 1.3223 1.9974 0.0002 O.3 1 <0> -0.5552 17 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0813 18 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0875 19 H6 -2.1456 -3.3580 1.5742 H 1 <0> 0.3613 20 H7 -0.6677 -2.1054 2.2163 H 1 <0> 0.3672 21 H8 -0.4310 -2.5924 0.2485 H 1 <0> 0.3730 22 H9 1.3855 2.9623 0.0047 H 1 <0> 0.3821 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 15 1 10 6 7 1 11 6 8 1 12 6 14 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC04090458 36 37 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]aminopentanedioic acid @ATOM 1 C1 1.1843 1.7793 0.0003 C.ar 1 <0> -0.1545 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1037 3 C3 -1.2186 1.7413 0.0173 C.ar 1 <0> -0.1399 4 C4 -1.2402 3.1323 0.0298 C.ar 1 <0> 0.0942 5 C5 -0.0248 3.8404 0.0215 C.ar 1 <0> -0.0874 6 C6 1.1863 3.1455 0.0067 C.ar 1 <0> -0.0549 7 C7 -0.3836 5.2606 0.0312 C.2 1 <0> -0.1302 8 C8 -1.7244 5.3265 0.0441 C.2 1 <0> 0.0503 9 N1 -2.2533 4.0646 0.0434 N.pl3 1 <0> -0.5980 10 H1 -3.2010 3.8576 0.0514 H 1 <0> 0.4108 11 C9 0.5711 6.4266 0.0274 C.3 1 <0> -0.0692 12 C10 0.9719 6.7430 -1.3904 C.2 1 <0> 0.5127 13 O1 0.5261 6.0864 -2.3075 O.2 1 <0> -0.5461 14 N2 1.8258 7.7557 -1.6393 N.am 1 <0> -0.6949 15 C11 2.2154 8.0633 -3.0177 C.3 1 <0> 0.1019 16 H2 1.3707 7.8836 -3.6827 H 1 <0> 0.0823 17 C12 2.6363 9.5312 -3.1131 C.3 1 <0> -0.0859 18 C13 1.4305 10.4274 -2.8237 C.3 1 <0> -0.1516 19 C14 1.8451 11.8732 -2.9178 C.2 1 <0> 0.4609 20 O2 2.9877 12.1576 -3.1885 O.co2 1 <0> -0.6385 21 C15 3.3694 7.1825 -3.4219 C.2 1 <0> 0.4647 22 O3 3.8201 6.3801 -2.6391 O.co2 1 <0> -0.6403 23 H3 2.1212 1.2423 -0.0112 H 1 <0> 0.1187 24 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1182 25 H5 -2.1443 1.1850 0.0191 H 1 <0> 0.1127 26 H6 2.1212 3.6861 0.0007 H 1 <0> 0.1244 27 H7 -2.3002 6.2401 0.0538 H 1 <0> 0.1686 28 H8 0.0849 7.2958 0.4701 H 1 <0> 0.0947 29 H9 1.4581 6.1717 0.6074 H 1 <0> 0.0962 30 H10 2.1823 8.2808 -0.9058 H 1 <0> 0.3911 31 H11 3.4215 9.7321 -2.3844 H 1 <0> 0.0569 32 H12 3.0100 9.7375 -4.1161 H 1 <0> 0.0824 33 H13 0.6452 10.2264 -3.5525 H 1 <0> 0.0593 34 H14 1.0568 10.2210 -1.8208 H 1 <0> 0.0580 35 O4 0.9449 12.8449 -2.7008 O.co2 1 <0> -0.7919 36 O5 3.8965 7.2893 -4.6518 O.co2 1 <0> -0.7721 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 27 1 17 9 10 1 18 11 12 1 19 11 28 1 20 11 29 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 30 1 25 15 16 1 26 15 17 1 27 15 21 1 28 17 18 1 29 17 31 1 30 17 32 1 31 18 19 1 32 18 33 1 33 18 34 1 34 19 20 2 35 19 35 1 36 21 22 2 37 21 36 1 @MOLECULE ZINC02583632 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3062 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2029 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5309 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6591 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5289 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6172 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5054 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8139 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2984 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1190 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> 0.0811 12 H2 4.0926 0.8265 1.6864 H 1 <0> 0.0940 13 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0517 14 H3 6.2864 0.7214 0.9741 H 1 <0> 0.0874 15 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0535 16 H4 5.9566 3.0441 -0.9339 H 1 <0> 0.0940 17 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3348 18 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.0813 19 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.5652 20 O4 6.6574 2.7129 1.4379 O.3 1 <0> -0.5440 21 O5 4.2346 2.8294 2.2223 O.3 1 <0> -0.5430 22 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1586 23 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1773 24 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4157 25 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4137 26 H9 7.8006 1.3032 -1.0742 H 1 <0> 0.0633 27 H10 6.5461 0.0768 -1.3746 H 1 <0> 0.0640 28 H11 7.4155 0.9773 -3.4090 H 1 <0> 0.3847 29 H12 7.5881 2.7140 1.1756 H 1 <0> 0.3860 30 H13 4.7143 2.6866 3.0497 H 1 <0> 0.3929 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 21 30 1 @MOLECULE ZINC02583633 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.2872 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1792 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5280 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6989 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5244 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6594 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4317 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5489 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5105 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3098 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1302 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0785 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0925 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0513 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0878 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0534 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.0968 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3381 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.0812 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.5649 21 O5 6.6472 2.7789 1.4397 O.3 1 <0> -0.5430 22 O6 4.2230 2.8660 2.2235 O.3 1 <0> -0.5404 23 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1773 24 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1832 25 H8 7.8078 1.3841 -1.0728 H 1 <0> 0.0644 26 H9 6.5681 0.1429 -1.3740 H 1 <0> 0.0631 27 H10 7.4272 1.0547 -3.4078 H 1 <0> 0.3857 28 H11 7.5779 2.7912 1.1776 H 1 <0> 0.3873 29 H12 4.7042 2.7287 3.0509 H 1 <0> 0.3947 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC04081043 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4305 0.7603 1.2524 C.3 1 <0> -0.2078 2 C2 0.0078 -0.0015 0.0228 C.2 1 <0> 0.3650 3 O1 0.7078 0.0040 -0.9612 O.2 1 <0> -0.4549 4 C3 -1.2884 -0.7702 0.0211 C.3 1 <0> -0.1328 5 H1 -2.0398 -0.2439 0.6097 H 1 <0> 0.0964 6 C4 -1.7897 -0.9743 -1.4305 C.3 1 <0> -0.1183 7 C5 -1.9272 -2.5079 -1.6347 C.3 1 <0> -0.1149 8 C6 -2.1072 -3.0295 -0.2052 C.3 1 <0> -0.0793 9 H2 -3.1163 -2.8214 0.1505 H 1 <0> 0.0755 10 C7 -1.0709 -2.1744 0.5756 C.3 1 <0> -0.0481 11 C8 -1.3419 -2.3680 2.0548 C.3 1 <0> -0.1049 12 C9 -1.0702 -3.8465 2.3805 C.3 1 <0> -0.1183 13 C10 -1.9287 -4.7704 1.5236 C.3 1 <0> -0.0686 14 H3 -2.9773 -4.6095 1.7739 H 1 <0> 0.0643 15 C11 -1.7608 -4.4900 0.0161 C.3 1 <0> -0.0751 16 H4 -0.7249 -4.6704 -0.2710 H 1 <0> 0.0813 17 C12 -2.7044 -5.3875 -0.7856 C.3 1 <0> -0.1105 18 C13 -2.3711 -6.8547 -0.5068 C.3 1 <0> -0.1180 19 C14 -2.5419 -7.1428 0.9861 C.3 1 <0> -0.0667 20 H5 -3.5728 -6.9432 1.2785 H 1 <0> 0.0777 21 C15 -1.5715 -6.2298 1.8074 C.3 1 <0> -0.0444 22 C16 -1.7484 -6.5168 3.2999 C.3 1 <0> -0.1052 23 C17 -1.3974 -7.9783 3.5846 C.3 1 <0> -0.1524 24 C18 -2.3218 -8.8919 2.7772 C.3 1 <0> 0.1043 25 H6 -2.0717 -9.9332 2.9803 H 1 <0> 0.0509 26 C19 -2.2082 -8.6094 1.2649 C.3 1 <0> -0.1077 27 O2 -3.6792 -8.6463 3.1503 O.3 1 <0> -0.5640 28 C20 -0.1178 -6.4871 1.4054 C.3 1 <0> -0.1503 29 C21 0.3454 -2.6483 0.2431 C.3 1 <0> -0.1561 30 H7 1.3866 1.2494 1.0660 H 1 <0> 0.0806 31 H8 -0.3219 1.5122 1.4904 H 1 <0> 0.0915 32 H9 0.5324 0.0704 2.0901 H 1 <0> 0.0917 33 H10 -2.7575 -0.4909 -1.5635 H 1 <0> 0.0668 34 H11 -1.0668 -0.5662 -2.1368 H 1 <0> 0.0782 35 H12 -2.8019 -2.7391 -2.2426 H 1 <0> 0.0666 36 H13 -1.0238 -2.9196 -2.0846 H 1 <0> 0.0687 37 H14 -0.6781 -1.7314 2.6398 H 1 <0> 0.0628 38 H15 -2.3810 -2.1244 2.2763 H 1 <0> 0.0664 39 H16 -0.0182 -4.0648 2.1968 H 1 <0> 0.0686 40 H17 -1.2924 -4.0268 3.4323 H 1 <0> 0.0640 41 H18 -3.7345 -5.1866 -0.4913 H 1 <0> 0.0604 42 H19 -2.5838 -5.1833 -1.8495 H 1 <0> 0.0619 43 H20 -3.0423 -7.4948 -1.0793 H 1 <0> 0.0598 44 H21 -1.3405 -7.0550 -0.7997 H 1 <0> 0.0626 45 H22 -1.0896 -5.8664 3.8754 H 1 <0> 0.0624 46 H23 -2.7835 -6.3295 3.5856 H 1 <0> 0.0668 47 H24 -0.3622 -8.1655 3.2996 H 1 <0> 0.0731 48 H25 -1.5239 -8.1818 4.6480 H 1 <0> 0.0627 49 H26 -2.8777 -9.2498 0.6907 H 1 <0> 0.0697 50 H27 -1.1768 -8.8089 0.9743 H 1 <0> 0.0700 51 H28 -3.8652 -8.8069 4.0856 H 1 <0> 0.3719 52 H29 0.5391 -5.8341 1.9800 H 1 <0> 0.0555 53 H30 0.1365 -7.5275 1.6078 H 1 <0> 0.0560 54 H31 0.0066 -6.2829 0.3420 H 1 <0> 0.0597 55 H32 1.0693 -2.0312 0.7753 H 1 <0> 0.0491 56 H33 0.4613 -3.6885 0.5474 H 1 <0> 0.0718 57 H34 0.5145 -2.5627 -0.8303 H 1 <0> 0.0632 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC08221060 95 94 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1206 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1206 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1205 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1205 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1206 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1205 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1205 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1205 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1206 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1205 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1205 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> -0.1205 19 C19 -12.7504 -17.0090 0.0325 C.3 1 <0> -0.1205 20 C20 -12.7296 -18.5388 0.0240 C.3 1 <0> -0.1205 21 C21 -14.1650 -19.0684 0.0349 C.3 1 <0> -0.1206 22 C22 -14.1443 -20.5982 0.0265 C.3 1 <0> -0.1206 23 C23 -15.5797 -21.1278 0.0374 C.3 1 <0> -0.1206 24 C24 -15.5589 -22.6577 0.0289 C.3 1 <0> -0.1206 25 C25 -16.9943 -23.1872 0.0398 C.3 1 <0> -0.1206 26 C26 -16.9735 -24.7171 0.0314 C.3 1 <0> -0.1206 27 C27 -18.4089 -25.2467 0.0422 C.3 1 <0> -0.1207 28 C28 -18.3882 -26.7765 0.0338 C.3 1 <0> -0.1212 29 C29 -19.8236 -27.3061 0.0447 C.3 1 <0> -0.1213 30 C30 -19.8028 -28.8359 0.0363 C.3 1 <0> -0.1261 31 C31 -21.2382 -29.3655 0.0471 C.3 1 <0> -0.1543 32 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0535 33 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 34 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 35 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 36 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 37 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 38 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 39 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 40 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 41 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 42 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 43 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0604 44 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0604 45 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 46 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 47 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 48 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 49 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0603 50 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0603 51 H20 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0603 52 H21 -5.1293 -8.6028 0.8949 H 1 <0> 0.0603 53 H22 -7.6020 -8.4198 0.9195 H 1 <0> 0.0603 54 H23 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0603 55 H24 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0603 56 H25 -6.5439 -10.6622 0.8973 H 1 <0> 0.0603 57 H26 -9.0167 -10.4792 0.9219 H 1 <0> 0.0603 58 H27 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0603 59 H28 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0603 60 H29 -7.9586 -12.7217 0.8998 H 1 <0> 0.0603 61 H30 -10.4313 -12.5386 0.9244 H 1 <0> 0.0603 62 H31 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0603 63 H32 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0603 64 H33 -9.3732 -14.7811 0.9022 H 1 <0> 0.0603 65 H34 -11.8459 -14.5981 0.9268 H 1 <0> 0.0603 66 H35 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0603 67 H36 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0603 68 H37 -10.7878 -16.8405 0.9047 H 1 <0> 0.0603 69 H38 -13.2606 -16.6575 0.9292 H 1 <0> 0.0603 70 H39 -13.2776 -16.6479 -0.8506 H 1 <0> 0.0603 71 H40 -12.2195 -18.8903 -0.8727 H 1 <0> 0.0603 72 H41 -12.2025 -18.8999 0.9071 H 1 <0> 0.0603 73 H42 -14.6752 -18.7169 0.9317 H 1 <0> 0.0603 74 H43 -14.6922 -18.7073 -0.8482 H 1 <0> 0.0603 75 H44 -13.6341 -20.9498 -0.8703 H 1 <0> 0.0603 76 H45 -13.6171 -20.9593 0.9096 H 1 <0> 0.0603 77 H46 -16.0899 -20.7763 0.9341 H 1 <0> 0.0603 78 H47 -16.1068 -20.7667 -0.8457 H 1 <0> 0.0603 79 H48 -15.0487 -23.0092 -0.8679 H 1 <0> 0.0603 80 H49 -15.0317 -23.0187 0.9120 H 1 <0> 0.0603 81 H50 -17.5045 -22.8357 0.9366 H 1 <0> 0.0603 82 H51 -17.5215 -22.8262 -0.8433 H 1 <0> 0.0603 83 H52 -16.4634 -25.0686 -0.8654 H 1 <0> 0.0603 84 H53 -16.4464 -25.0782 0.9144 H 1 <0> 0.0604 85 H54 -18.9191 -24.8951 0.9390 H 1 <0> 0.0604 86 H55 -18.9361 -24.8856 -0.8408 H 1 <0> 0.0604 87 H56 -17.8780 -27.1280 -0.8630 H 1 <0> 0.0605 88 H57 -17.8610 -27.1376 0.9169 H 1 <0> 0.0605 89 H58 -20.3338 -26.9546 0.9415 H 1 <0> 0.0605 90 H59 -20.3508 -26.9450 -0.8384 H 1 <0> 0.0605 91 H60 -19.2926 -29.1874 -0.8605 H 1 <0> 0.0602 92 H61 -19.2756 -29.1970 0.9193 H 1 <0> 0.0602 93 H62 -21.7654 -29.0044 -0.8359 H 1 <0> 0.0533 94 H63 -21.2234 -30.4554 0.0411 H 1 <0> 0.0535 95 H64 -21.7484 -29.0140 0.9439 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 43 1 19 6 44 1 20 7 8 1 21 7 45 1 22 7 46 1 23 8 9 1 24 8 47 1 25 8 48 1 26 9 10 1 27 9 49 1 28 9 50 1 29 10 11 1 30 10 51 1 31 10 52 1 32 11 12 1 33 11 53 1 34 11 54 1 35 12 13 1 36 12 55 1 37 12 56 1 38 13 14 1 39 13 57 1 40 13 58 1 41 14 15 1 42 14 59 1 43 14 60 1 44 15 16 1 45 15 61 1 46 15 62 1 47 16 17 1 48 16 63 1 49 16 64 1 50 17 18 1 51 17 65 1 52 17 66 1 53 18 19 1 54 18 67 1 55 18 68 1 56 19 20 1 57 19 69 1 58 19 70 1 59 20 21 1 60 20 71 1 61 20 72 1 62 21 22 1 63 21 73 1 64 21 74 1 65 22 23 1 66 22 75 1 67 22 76 1 68 23 24 1 69 23 77 1 70 23 78 1 71 24 25 1 72 24 79 1 73 24 80 1 74 25 26 1 75 25 81 1 76 25 82 1 77 26 27 1 78 26 83 1 79 26 84 1 80 27 28 1 81 27 85 1 82 27 86 1 83 28 29 1 84 28 87 1 85 28 88 1 86 29 30 1 87 29 89 1 88 29 90 1 89 30 31 1 90 30 91 1 91 30 92 1 92 31 93 1 93 31 94 1 94 31 95 1 @MOLECULE ZINC01530527 17 17 0 0 0 SMALL USER_CHARGES 3,4-dihydroxybenzenesulfonic acid @ATOM 1 C1 -1.2194 1.7509 0.0173 C.ar 1 <0> -0.0236 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1586 3 C3 1.1775 1.7847 0.0004 C.ar 1 <0> 0.1017 4 C4 1.1551 3.1765 0.0076 C.ar 1 <0> 0.0488 5 C5 -0.0572 3.8465 0.0223 C.ar 1 <0> -0.0394 6 C6 -1.2416 3.1328 0.0298 C.ar 1 <0> -0.6537 7 S1 -2.7826 3.9870 0.0479 S.o2 1 <0> 2.6986 8 O1 -3.7365 3.0921 0.6033 O.2 1 <0> -1.0529 9 O2 -2.5290 5.2705 0.6025 O.2 1 <0> -1.0530 10 O3 2.3208 3.8768 0.0007 O.3 1 <0> -0.4883 11 O4 2.3652 1.1224 -0.0145 O.3 1 <0> -0.4917 12 H1 -2.1466 1.1971 0.0187 H 1 <0> 0.1430 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1326 14 H3 -0.0774 4.9263 0.0276 H 1 <0> 0.1454 15 H4 2.6500 4.0839 -0.8847 H 1 <0> 0.3811 16 H5 2.7002 0.9355 -0.9021 H 1 <0> 0.3844 17 O5 -3.1895 4.2120 -1.4014 O.3 1 <0> -1.0743 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 2 15 7 17 1 16 10 15 1 17 11 16 1 @MOLECULE ZINC05226314 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.1177 2 C2 1.1682 2.0943 0.0022 C.ar 1 <0> -0.1365 3 C3 2.3774 1.4310 -0.0134 C.ar 1 <0> -0.0803 4 C4 2.4041 0.0343 -0.0212 C.ar 1 <0> -0.0871 5 C5 1.2039 -0.6807 -0.0131 C.ar 1 <0> -0.0673 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1359 7 C7 3.6933 -0.6822 -0.0384 C.2 1 <0> 0.4315 8 S1 3.8603 -2.1641 0.8024 S.2 1 <0> -0.8295 9 O1 4.7410 -0.1696 -0.7167 O.3 1 <0> -0.5952 10 H1 -0.9606 1.9041 0.0260 H 1 <0> 0.1170 11 H2 1.1460 3.1740 0.0082 H 1 <0> 0.1195 12 H3 3.3014 1.9901 -0.0200 H 1 <0> 0.1242 13 H4 1.2171 -1.7606 -0.0194 H 1 <0> 0.1363 14 H5 -0.9265 -0.5555 0.0083 H 1 <0> 0.1209 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC13521874 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4086 0.0098 C.2 1 <0> -0.2998 2 C2 1.1525 2.0867 0.0023 C.2 1 <0> 0.1439 3 N1 2.3359 1.4277 -0.0126 N.pl3 1 <0> -0.5690 4 H1 3.1618 1.9364 -0.0174 H 1 <0> 0.4268 5 C3 2.3918 0.0702 -0.0204 C.2 1 <0> 0.0659 6 C4 1.2556 -0.6667 -0.0135 C.2 1 <0> -0.0289 7 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3607 8 O1 -1.0411 -0.6423 0.0090 O.2 1 <0> -0.5297 9 O2 1.3161 -2.0263 -0.0209 O.3 1 <0> -0.4700 10 H2 -0.9564 1.9413 0.0261 H 1 <0> 0.1516 11 H3 1.1431 3.1666 0.0078 H 1 <0> 0.1700 12 H4 3.3512 -0.4257 -0.0326 H 1 <0> 0.1701 13 H5 0.4512 -2.4586 -0.0150 H 1 <0> 0.4084 @BOND 1 1 7 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 12 1 10 6 7 1 11 6 9 1 12 7 8 2 13 9 13 1 @MOLECULE ZINC13282550 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7680 1.2775 0.7581 C.3 1 <0> -0.0181 2 N1 -0.4400 -0.1216 0.4531 N.4 1 <0> -0.1137 3 O1 -0.2898 -0.2892 -0.9925 O.3 1 <0> -0.6440 4 C2 -1.5196 -1.0042 0.9440 C.3 1 <0> 0.0083 5 C3 -0.7932 -2.2787 1.4416 C.3 1 <0> -0.1332 6 C4 0.4968 -1.6816 2.0631 C.3 1 <0> -0.1348 7 C5 0.8159 -0.4955 1.1290 C.3 1 <0> 0.0870 8 H1 1.5597 -0.7947 0.3905 H 1 <0> 0.1312 9 C6 1.3300 0.6687 1.9361 C.ar 1 <0> -0.1627 10 C7 0.6468 1.0973 3.0641 C.ar 1 <0> -0.0674 11 C8 1.1567 2.1722 3.7757 C.ar 1 <0> -0.1710 12 C9 2.3209 2.7768 3.3402 C.ar 1 <0> 0.1118 13 N2 2.9440 2.3426 2.2624 N.ar 1 <0> -0.4788 14 C10 2.4913 1.3190 1.5647 C.ar 1 <0> 0.1258 15 H2 0.0946 1.9081 0.5432 H 1 <0> 0.0938 16 H3 -1.6117 1.5948 0.1453 H 1 <0> 0.0971 17 H4 -1.0304 1.3676 1.8123 H 1 <0> 0.0836 18 H5 -2.0554 -0.5278 1.7650 H 1 <0> 0.0935 19 H6 -2.2062 -1.2505 0.1340 H 1 <0> 0.1167 20 H7 -1.3861 -2.7970 2.1952 H 1 <0> 0.0967 21 H8 -0.5551 -2.9422 0.6101 H 1 <0> 0.0922 22 H9 0.3095 -1.3329 3.0787 H 1 <0> 0.0852 23 H10 1.3055 -2.4123 2.0484 H 1 <0> 0.0984 24 H11 -0.2612 0.6056 3.3806 H 1 <0> 0.1368 25 H12 0.6505 2.5329 4.6589 H 1 <0> 0.1421 26 H13 2.7247 3.6148 3.8890 H 1 <0> 0.1618 27 H14 3.0319 0.9883 0.6901 H 1 <0> 0.1618 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 1 6 2 3 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 8 1 18 7 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 24 1 23 11 12 ar 24 11 25 1 25 12 13 ar 26 12 26 1 27 13 14 ar 28 14 27 1 @MOLECULE ZINC03869933 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1230 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0383 3 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4795 4 O1 -1.9131 -1.1521 -0.7783 O.co2 1 <0> -0.7061 5 O2 -2.0356 -0.3229 1.1600 O.co2 1 <0> -0.7020 6 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5584 7 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.7601 8 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1425 9 O5 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1988 10 O6 1.1965 4.2306 1.3521 O.3 1 <0> -1.1975 11 O7 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1801 12 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0276 13 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0416 14 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.0891 15 H4 0.0804 -0.1829 -2.0137 H 1 <0> 0.3615 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 6 1 7 2 14 1 8 3 4 2 9 3 5 1 10 6 15 1 11 7 8 1 12 8 9 2 13 8 10 1 14 8 11 1 @MOLECULE ZINC01530536 17 17 0 0 0 SMALL USER_CHARGES 4-formylbenzenesulfonic acid @ATOM 1 C1 -2.5006 1.0822 0.0140 C.ar 1 <0> -0.0969 2 C2 -3.6999 1.7626 0.0297 C.ar 1 <0> -0.0496 3 C3 -3.7144 3.1465 0.0373 C.ar 1 <0> -0.6277 4 C4 -2.5275 3.8584 0.0351 C.ar 1 <0> -0.0484 5 C5 -1.3201 3.1926 0.0257 C.ar 1 <0> -0.0876 6 C6 -1.2969 1.7943 0.0180 C.ar 1 <0> -0.1767 7 C7 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3859 8 O1 1.0292 1.6963 0.0013 O.2 1 <0> -0.4662 9 S1 -5.2522 4.0067 0.0505 S.o2 1 <0> 2.6943 10 O2 -6.2116 3.1149 0.6014 O.2 1 <0> -1.0520 11 O3 -4.9957 5.2886 0.6074 O.2 1 <0> -1.0519 12 H1 -2.4909 0.0023 0.0032 H 1 <0> 0.1316 13 H2 -4.6303 1.2142 0.0316 H 1 <0> 0.1411 14 H3 -2.5471 4.9382 0.0410 H 1 <0> 0.1405 15 H4 -0.3947 3.7494 0.0246 H 1 <0> 0.1314 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1040 17 O4 -5.6527 4.2347 -1.4000 O.3 1 <0> -1.0719 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 11 2 17 9 17 1 @MOLECULE ZINC00389660 41 43 0 0 0 SMALL USER_CHARGES 2-[2-(1H-indol-3-yl)acetyl]amino-3-phenyl-propanoic acid @ATOM 1 C1 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1351 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1193 3 C3 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1158 4 C4 -1.2377 3.1328 0.0303 C.ar 1 <0> -0.0634 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1173 6 C6 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1211 7 C7 -2.5528 3.8685 0.0469 C.3 1 <0> -0.0766 8 C8 -3.0120 4.1248 -1.3898 C.3 1 <0> 0.1127 9 H1 -3.0489 3.1807 -1.9334 H 1 <0> 0.0872 10 C9 -4.3832 4.7499 -1.3751 C.2 1 <0> 0.4587 11 O1 -4.5551 5.8408 -1.8652 O.co2 1 <0> -0.6259 12 N1 -2.0691 5.0314 -2.0495 N.am 1 <0> -0.7025 13 C10 -1.9482 5.0181 -3.3917 C.2 1 <0> 0.5160 14 O2 -2.6200 4.2555 -4.0535 O.2 1 <0> -0.5351 15 C11 -0.9782 5.9507 -4.0702 C.3 1 <0> -0.0652 16 C12 -1.0357 5.7376 -5.5610 C.2 1 <0> -0.1385 17 C13 -0.2264 4.9502 -6.2868 C.2 1 <0> 0.0536 18 N2 -0.5815 5.0067 -7.6071 N.pl3 1 <0> -0.5971 19 H2 -0.1439 4.5203 -8.3232 H 1 <0> 0.4124 20 C14 -1.6499 5.8602 -7.7683 C.ar 1 <0> 0.0951 21 C15 -1.9813 6.3555 -6.4937 C.ar 1 <0> -0.0887 22 C16 -3.0402 7.2535 -6.3491 C.ar 1 <0> -0.0585 23 C17 -3.7505 7.6475 -7.4481 C.ar 1 <0> -0.1508 24 C18 -3.4274 7.1622 -8.7075 C.ar 1 <0> -0.1009 25 C19 -2.3862 6.2749 -8.8730 C.ar 1 <0> -0.1380 26 H3 2.1175 1.2560 -0.0115 H 1 <0> 0.1148 27 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1172 28 H5 -2.1469 1.1980 0.0188 H 1 <0> 0.1232 29 H6 -0.0647 4.9201 0.0280 H 1 <0> 0.1179 30 H7 2.0841 3.7181 0.0014 H 1 <0> 0.1167 31 H8 -3.2994 3.2665 0.5650 H 1 <0> 0.0964 32 H9 -2.4304 4.8199 0.5645 H 1 <0> 0.0716 33 H10 -1.5317 5.6414 -1.5202 H 1 <0> 0.3884 34 H11 -1.2446 6.9823 -3.8401 H 1 <0> 0.0972 35 H12 0.0314 5.7478 -3.7129 H 1 <0> 0.0928 36 H13 0.5838 4.3581 -5.8876 H 1 <0> 0.1663 37 H14 -3.2972 7.6355 -5.3721 H 1 <0> 0.1231 38 H15 -4.5700 8.3419 -7.3356 H 1 <0> 0.1203 39 H16 -3.9979 7.4830 -9.5666 H 1 <0> 0.1209 40 H17 -2.1430 5.9024 -9.8571 H 1 <0> 0.1150 41 O3 -5.4135 4.0948 -0.8174 O.co2 1 <0> -0.7679 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 41 1 21 12 13 am 22 12 33 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 34 1 27 15 35 1 28 16 21 1 29 16 17 2 30 17 18 1 31 17 36 1 32 18 19 1 33 18 20 1 34 20 25 ar 35 20 21 ar 36 21 22 ar 37 22 23 ar 38 22 37 1 39 23 24 ar 40 23 38 1 41 24 25 ar 42 24 39 1 43 25 40 1 @MOLECULE ZINC00537928 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0906 -3.4067 2.2671 C.3 1 <0> 0.0848 2 N1 -0.0148 -3.4375 1.3062 N.am 1 <0> -0.6104 3 C2 -0.6553 -4.7107 0.9671 C.3 1 <0> 0.0616 4 C3 -0.4425 -2.2945 0.7342 C.2 1 <0> 0.5217 5 O1 0.1390 -1.2528 0.9521 O.2 1 <0> -0.5083 6 C4 -1.6432 -2.3110 -0.1763 C.3 1 <0> 0.0267 7 C5 -1.2767 -3.0019 -1.4913 C.3 1 <0> -0.1474 8 C6 -2.4441 -2.8821 -2.4730 C.3 1 <0> -0.0208 9 N2 -2.1458 -3.6562 -3.6853 N.4 1 <0> -0.3816 10 C7 -0.9898 -3.0647 -4.3697 C.3 1 <0> -0.0100 11 C8 -0.6245 -3.9141 -5.5889 C.3 1 <0> -0.1321 12 C9 -1.8179 -3.9613 -6.5474 C.3 1 <0> 0.1747 13 C10 -3.0375 -4.5106 -5.8018 C.3 1 <0> -0.1695 14 C11 -3.3134 -3.6391 -4.5747 C.3 1 <0> -0.0026 15 C12 -1.4930 -4.8598 -7.7128 C.ar 1 <0> -0.1253 16 C13 -0.6336 -5.9291 -7.5423 C.ar 1 <0> -0.1008 17 C14 -0.3352 -6.7535 -8.6108 C.ar 1 <0> -0.1041 18 C15 -0.8968 -6.5084 -9.8512 C.ar 1 <0> -0.0248 19 C16 -1.7568 -5.4380 -10.0213 C.ar 1 <0> -0.1014 20 C17 -2.0589 -4.6177 -8.9507 C.ar 1 <0> -0.0931 21 Cl1 -0.5221 -7.5430 -11.1939 Cl 1 <0> -0.0503 22 O2 -2.1016 -2.6438 -7.0224 O.3 1 <0> -0.5464 23 C18 -2.7679 -3.0617 0.4890 C.ar 1 <0> -0.0874 24 C19 -3.2299 -4.2434 -0.0596 C.ar 1 <0> -0.1384 25 C20 -4.2615 -4.9319 0.5507 C.ar 1 <0> -0.1114 26 C21 -4.8308 -4.4390 1.7099 C.ar 1 <0> -0.1055 27 C22 -4.3682 -3.2578 2.2591 C.ar 1 <0> -0.1039 28 C23 -3.3337 -2.5715 1.6511 C.ar 1 <0> -0.0966 29 C24 -2.0803 -0.8964 -0.4569 C.ar 1 <0> -0.0955 30 C25 -3.3919 -0.5210 -0.2336 C.ar 1 <0> -0.1123 31 C26 -3.7928 0.7766 -0.4910 C.ar 1 <0> -0.1217 32 C27 -2.8821 1.6990 -0.9713 C.ar 1 <0> -0.1037 33 C28 -1.5703 1.3239 -1.1937 C.ar 1 <0> -0.1207 34 C29 -1.1684 0.0274 -0.9322 C.ar 1 <0> -0.0783 35 H1 1.2936 -4.4178 2.6200 H 1 <0> 0.0804 36 H2 1.9811 -3.0049 1.7838 H 1 <0> 0.0667 37 H3 0.8195 -2.7744 3.1126 H 1 <0> 0.0655 38 H4 -1.4651 -4.9084 1.6694 H 1 <0> 0.0655 39 H5 -1.0569 -4.6572 -0.0448 H 1 <0> 0.0758 40 H6 0.0795 -5.5137 1.0244 H 1 <0> 0.0753 41 H7 -0.3933 -2.5265 -1.9176 H 1 <0> 0.1027 42 H8 -1.0673 -4.0548 -1.3025 H 1 <0> 0.1060 43 H9 -3.3508 -3.2697 -2.0084 H 1 <0> 0.1438 44 H10 -2.5905 -1.8349 -2.7375 H 1 <0> 0.1404 45 H11 -1.2376 -2.0537 -4.6928 H 1 <0> 0.1409 46 H12 -0.1422 -3.0289 -3.6852 H 1 <0> 0.1329 47 H13 0.2329 -3.4723 -6.0966 H 1 <0> 0.1242 48 H14 -0.3762 -4.9254 -5.2668 H 1 <0> 0.1041 49 H15 -3.9049 -4.4951 -6.4617 H 1 <0> 0.1182 50 H16 -2.8393 -5.5342 -5.4841 H 1 <0> 0.1010 51 H17 -4.1813 -4.0273 -4.0416 H 1 <0> 0.1335 52 H18 -3.5118 -2.6158 -4.8935 H 1 <0> 0.1368 53 H19 -0.1950 -6.1202 -6.5740 H 1 <0> 0.1330 54 H20 0.3364 -7.5887 -8.4775 H 1 <0> 0.1404 55 H21 -2.1953 -5.2460 -10.9894 H 1 <0> 0.1413 56 H22 -2.7339 -3.7850 -9.0822 H 1 <0> 0.1325 57 H23 -2.8480 -2.5990 -7.6357 H 1 <0> 0.3907 58 H24 -2.7851 -4.6284 -0.9653 H 1 <0> 0.1161 59 H25 -4.6230 -5.8548 0.1216 H 1 <0> 0.1291 60 H26 -5.6373 -4.9766 2.1864 H 1 <0> 0.1303 61 H27 -4.8132 -2.8726 3.1646 H 1 <0> 0.1311 62 H28 -2.9697 -1.6506 2.0822 H 1 <0> 0.1264 63 H29 -4.1034 -1.2417 0.1415 H 1 <0> 0.1299 64 H30 -4.8177 1.0696 -0.3173 H 1 <0> 0.1259 65 H31 -3.1955 2.7127 -1.1730 H 1 <0> 0.1262 66 H32 -0.8589 2.0445 -1.5692 H 1 <0> 0.1265 67 H33 -0.1427 -0.2647 -1.1024 H 1 <0> 0.1245 68 H34 -1.9321 -4.6089 -3.4308 H 1 <0> 0.4173 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 am 7 3 38 1 8 3 39 1 9 3 40 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 23 1 14 6 29 1 15 7 8 1 16 7 41 1 17 7 42 1 18 8 9 1 19 8 43 1 20 8 44 1 21 9 14 1 22 9 10 1 23 9 68 1 24 10 11 1 25 10 45 1 26 10 46 1 27 11 12 1 28 11 47 1 29 11 48 1 30 12 13 1 31 12 15 1 32 12 22 1 33 13 14 1 34 13 49 1 35 13 50 1 36 14 51 1 37 14 52 1 38 15 20 ar 39 15 16 ar 40 16 17 ar 41 16 53 1 42 17 18 ar 43 17 54 1 44 18 19 ar 45 18 21 1 46 19 20 ar 47 19 55 1 48 20 56 1 49 22 57 1 50 23 28 ar 51 23 24 ar 52 24 25 ar 53 24 58 1 54 25 26 ar 55 25 59 1 56 26 27 ar 57 26 60 1 58 27 28 ar 59 27 61 1 60 28 62 1 61 29 34 ar 62 29 30 ar 63 30 31 ar 64 30 63 1 65 31 32 ar 66 31 64 1 67 32 33 ar 68 32 65 1 69 33 34 ar 70 33 66 1 71 34 67 1 @MOLECULE ZINC05178949 29 29 0 0 0 SMALL USER_CHARGES 3-amino-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran @ATOM 1 C1 1.5221 -2.2624 -2.5472 C.3 1 <0> 0.0980 2 C2 0.7682 -1.8876 -1.2697 C.3 1 <0> 0.1037 3 H1 1.3058 -2.2738 -0.4037 H 1 <0> 0.0980 4 C3 -0.6372 -2.4934 -1.3099 C.3 1 <0> 0.0908 5 H2 -1.1618 -2.1402 -2.1977 H 1 <0> 0.0954 6 C4 -1.4059 -2.0642 -0.0564 C.3 1 <0> 0.0543 7 H3 -0.9092 -2.4602 0.8294 H 1 <0> 0.1013 8 C5 -1.4341 -0.5342 0.0129 C.3 1 <0> -0.0299 9 H4 -1.9745 -0.1396 -0.8475 H 1 <0> 0.1711 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2544 11 H5 0.5296 -0.3653 0.8848 H 1 <0> 0.0829 12 O1 0.6697 -0.4652 -1.1743 O.3 1 <0> -0.3516 13 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5513 14 H6 -2.1307 0.8951 1.3207 H 1 <0> 0.4518 15 H7 -3.0323 -0.5024 1.3103 H 1 <0> 0.4346 16 O3 -2.7429 -2.5646 -0.1187 O.3 1 <0> -0.5336 17 O4 -0.5419 -3.9187 -1.3469 O.3 1 <0> -0.5319 18 O5 2.8701 -1.7965 -2.4588 O.3 1 <0> -0.7796 19 S1 3.7171 -2.1162 -3.6823 S.o2 1 <0> 2.7711 20 O6 5.0563 -1.7775 -3.3490 O.2 1 <0> -1.0537 21 O7 3.3438 -3.4204 -4.1051 O.2 1 <0> -1.0862 22 H8 1.5192 -3.3459 -2.6662 H 1 <0> 0.1192 23 H9 1.0339 -1.8013 -3.4057 H 1 <0> 0.0876 24 H10 0.8606 1.8301 0.0037 H 1 <0> 0.4228 25 H11 -3.2887 -2.3241 0.6425 H 1 <0> 0.3784 26 H12 -1.3971 -4.3697 -1.3688 H 1 <0> 0.3974 27 N1 -2.0886 -0.1213 1.2669 N.4 1 <0> -0.6341 28 H13 -1.5468 -0.4768 2.0633 H 1 <0> 0.4377 29 O8 3.2892 -1.1615 -4.7877 O.3 1 <0> -1.0985 @BOND 1 1 2 1 2 1 18 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 27 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 24 1 21 14 27 1 22 15 27 1 23 16 25 1 24 17 26 1 25 18 19 1 26 19 20 2 27 19 21 2 28 19 29 1 29 27 28 1 @MOLECULE ZINC03869506 19 18 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxypentan-2-one @ATOM 1 C1 -0.0793 1.9742 -2.5603 C.3 1 <0> -0.1973 2 C2 -0.7475 2.0250 -1.2105 C.2 1 <0> 0.3367 3 O1 -1.8671 2.4657 -1.1072 O.2 1 <0> -0.4403 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0406 5 H1 0.9195 1.8719 0.0033 H 1 <0> 0.1245 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0808 7 H2 0.5883 -0.3548 -0.8473 H 1 <0> 0.1230 8 C5 0.6310 -0.5127 1.3007 C.3 1 <0> 0.0498 9 O2 0.7570 -1.9350 1.2438 O.3 1 <0> -0.5651 10 O3 -1.3345 -0.4980 -0.1053 O.3 1 <0> -0.5446 11 O4 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5395 12 H3 -0.2843 1.1003 -3.0010 H 1 <0> 0.0916 13 H4 -0.4508 2.7898 -3.1805 H 1 <0> 0.0910 14 H5 0.9989 2.0743 -2.4359 H 1 <0> 0.0876 15 H6 1.6170 -0.0654 1.4265 H 1 <0> 0.0600 16 H7 -0.0030 -0.2376 2.1436 H 1 <0> 0.0587 17 H8 1.1493 -2.3272 2.0359 H 1 <0> 0.3843 18 H9 -1.9143 -0.2245 0.6187 H 1 <0> 0.3753 19 H10 -1.6045 1.6884 1.2594 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 11 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 @MOLECULE ZINC19632674 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0234 1.4837 0.4380 C.3 1 <0> -0.0955 2 C2 -0.0016 -0.0179 0.3131 C.2 1 <0> -0.0394 3 C3 -1.0445 -0.8415 0.2131 C.2 1 <0> -0.1884 4 C4 -0.8211 -2.2797 0.0997 C.2 1 <0> 0.0006 5 C5 -1.8782 -3.1740 -0.0057 C.2 1 <0> 0.2070 6 N1 -1.8207 -4.5644 -0.1199 N.4 1 <0> -0.3941 7 C6 -0.7031 -5.4015 -0.1572 C.ar 1 <0> -0.0524 8 C7 -1.0653 -6.7268 -0.2786 C.ar 1 <0> -0.1072 9 C8 -0.0929 -7.7102 -0.3320 C.ar 1 <0> -0.0776 10 C9 1.2484 -7.3746 -0.2644 C.ar 1 <0> -0.0697 11 C10 1.6266 -6.0538 -0.1430 C.ar 1 <0> -0.0498 12 C11 0.6497 -5.0563 -0.0895 C.ar 1 <0> 0.1457 13 N2 1.2016 -3.8126 0.0300 N.2 1 <0> -0.4332 14 C12 0.6038 -2.6529 0.1106 C.2 1 <0> 0.1785 15 S1 1.4241 -1.0845 0.2586 S.3 1 <0> 0.0960 16 N3 -3.1277 -2.6263 0.0041 N.pl3 1 <0> -0.6473 17 C13 -3.7842 -2.2211 -1.2482 C.3 1 <0> 0.1279 18 C14 -5.1838 -2.8438 -1.2877 C.3 1 <0> 0.0349 19 N4 -5.9100 -2.4864 -0.0618 N.3 1 <0> -0.5383 20 C15 -5.2509 -3.0399 1.1286 C.3 1 <0> 0.0347 21 C16 -3.8565 -2.4308 1.2666 C.3 1 <0> 0.1278 22 C17 -7.3122 -2.9182 -0.1358 C.3 1 <0> 0.0218 23 H1 0.9986 1.8585 0.4946 H 1 <0> 0.0897 24 H2 -0.5203 1.9135 -0.4317 H 1 <0> 0.1018 25 H3 -0.5642 1.7653 1.3415 H 1 <0> 0.1019 26 H4 -2.0499 -0.4470 0.2163 H 1 <0> 0.1621 27 H5 -2.3946 -4.9182 0.6307 H 1 <0> 0.4135 28 H6 -2.1094 -6.9976 -0.3317 H 1 <0> 0.1542 29 H7 -0.3825 -8.7463 -0.4268 H 1 <0> 0.1569 30 H8 2.0003 -8.1488 -0.3064 H 1 <0> 0.1583 31 H9 2.6730 -5.7918 -0.0895 H 1 <0> 0.1658 32 H10 -3.8656 -1.1348 -1.2841 H 1 <0> 0.0914 33 H11 -3.2015 -2.5757 -2.0984 H 1 <0> 0.0833 34 H12 -5.7256 -2.4660 -2.1547 H 1 <0> 0.0986 35 H13 -5.0976 -3.9283 -1.3564 H 1 <0> 0.0352 36 H14 -5.8414 -2.8042 2.0140 H 1 <0> 0.0989 37 H15 -5.1637 -4.1216 1.0263 H 1 <0> 0.0347 38 H16 -3.3216 -2.9240 2.0782 H 1 <0> 0.0832 39 H17 -3.9450 -1.3650 1.4771 H 1 <0> 0.0911 40 H18 -7.3530 -3.9999 -0.2634 H 1 <0> 0.0295 41 H19 -7.8267 -2.6412 0.7843 H 1 <0> 0.0768 42 H20 -7.7973 -2.4338 -0.9832 H 1 <0> 0.0773 43 H21 -2.3486 -4.7864 -0.9507 H 1 <0> 0.4135 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 14 1 10 4 5 2 11 5 6 1 12 5 16 1 13 6 7 1 14 6 27 1 15 6 43 1 16 7 12 ar 17 7 8 ar 18 8 9 ar 19 8 28 1 20 9 10 ar 21 9 29 1 22 10 11 ar 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 13 1 27 13 14 2 28 14 15 1 29 16 21 1 30 16 17 1 31 17 18 1 32 17 32 1 33 17 33 1 34 18 19 1 35 18 34 1 36 18 35 1 37 19 20 1 38 19 22 1 39 20 21 1 40 20 36 1 41 20 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 22 42 1 @MOLECULE ZINC03869510 32 33 0 0 0 SMALL USER_CHARGES 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoic acid @ATOM 1 C1 -5.9359 -2.3381 -0.3155 C.ar 1 <0> -0.0730 2 C2 -6.0213 -0.9480 -0.1989 C.ar 1 <0> -0.0940 3 C3 -7.2728 -0.3259 -0.1875 C.ar 1 <0> -0.0774 4 C4 -8.4217 -1.0855 -0.3021 C.ar 1 <0> 0.0861 5 C5 -8.3336 -2.4704 -0.4176 C.ar 1 <0> 0.0906 6 C6 -7.0883 -3.0933 -0.4244 C.ar 1 <0> 0.0857 7 O1 -7.0059 -4.4461 -0.5378 O.3 1 <0> -0.4791 8 O2 -9.4650 -3.2153 -0.5244 O.3 1 <0> -0.4739 9 O3 -9.6397 -0.4804 -0.2962 O.3 1 <0> -0.4792 10 C7 -4.7935 -0.1396 -0.0820 C.2 1 <0> 0.5029 11 O4 -3.7061 -0.6821 -0.0870 O.2 1 <0> -0.4843 12 O5 -4.8773 1.2005 0.0303 O.3 1 <0> -0.2711 13 C8 -3.7083 1.8953 0.0197 C.ar 1 <0> 0.0502 14 C9 -3.1402 2.3097 1.2101 C.ar 1 <0> -0.0717 15 C10 -1.9419 3.0280 1.1981 C.ar 1 <0> -0.0903 16 C11 -1.3150 3.3166 -0.0176 C.ar 1 <0> -0.0765 17 C12 -1.8842 2.8955 -1.2042 C.ar 1 <0> 0.0750 18 C13 -3.0816 2.1841 -1.1898 C.ar 1 <0> 0.0759 19 O6 -3.6394 1.7717 -2.3580 O.3 1 <0> -0.4796 20 O7 -1.2745 3.1756 -2.3872 O.3 1 <0> -0.4838 21 C14 -1.3363 3.4757 2.4661 C.2 1 <0> 0.4928 22 O8 -1.8821 3.2243 3.5222 O.co2 1 <0> -0.6232 23 H1 -4.9702 -2.8217 -0.3208 H 1 <0> 0.1540 24 H2 -7.3419 0.7478 -0.0935 H 1 <0> 0.1567 25 H3 -7.0155 -4.9131 0.3089 H 1 <0> 0.3914 26 H4 -9.8256 -3.5067 0.3243 H 1 <0> 0.3895 27 H5 -10.0252 -0.3809 0.5850 H 1 <0> 0.3919 28 H6 -3.6243 2.0816 2.1482 H 1 <0> 0.1445 29 H7 -0.3867 3.8684 -0.0294 H 1 <0> 0.1505 30 H8 -3.3500 0.8945 -2.6439 H 1 <0> 0.3800 31 H9 -0.6475 2.4986 -2.6765 H 1 <0> 0.3835 32 O9 -0.1748 4.1588 2.4538 O.co2 1 <0> -0.7441 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 27 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 28 1 23 15 16 ar 24 15 21 1 25 16 17 ar 26 16 29 1 27 17 18 ar 28 17 20 1 29 18 19 1 30 19 30 1 31 20 31 1 32 21 22 2 33 21 32 1 @MOLECULE ZINC09915771 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0447 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0837 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1137 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0547 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1196 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0584 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1220 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0422 9 H4 -3.1897 -2.2270 -1.3214 H 1 <0> 0.1358 10 C6 -2.8037 -4.0975 -0.3694 C.2 1 <0> 0.3279 11 O1 -3.2284 -4.7124 0.5792 O.2 1 <0> -0.4199 12 C7 -2.2533 -4.8371 -1.5615 C.3 1 <0> 0.0216 13 O2 -2.3423 -6.2446 -1.3316 O.3 1 <0> -0.5560 14 O3 -3.6866 -2.1317 0.6817 O.3 1 <0> -0.5291 15 O4 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5396 16 O5 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5426 17 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5415 18 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5653 19 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0638 20 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0491 21 H7 -2.8304 -4.5767 -2.4488 H 1 <0> 0.0796 22 H8 -1.2102 -4.5587 -1.7119 H 1 <0> 0.0998 23 H9 -2.0051 -6.7842 -2.0597 H 1 <0> 0.3874 24 H10 -3.4213 -2.4184 1.5663 H 1 <0> 0.3850 25 H11 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3745 26 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3742 27 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3741 28 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 2 18 10 12 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 @MOLECULE ZINC00537931 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1525 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0793 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3641 4 C3 0.7758 -1.7975 -1.3346 C.2 1 <0> 0.6504 5 O2 0.3120 -2.5487 -0.4996 O.2 1 <0> -0.5708 6 N1 1.3951 -2.2983 -2.4219 N.am 1 <0> -0.5928 7 C4 1.9639 -1.3981 -3.4332 C.3 1 <0> 0.1121 8 C5 3.4597 -1.7044 -3.5815 C.3 1 <0> -0.1015 9 C6 3.6269 -3.1978 -3.7566 C.2 1 <0> -0.0531 10 C7 4.3195 -3.6936 -4.7892 C.2 1 <0> -0.0621 11 C8 4.4577 -5.1607 -4.9325 C.ar 1 <0> -0.0294 12 C9 5.1018 -5.9254 -3.9639 C.ar 1 <0> -0.0865 13 C10 5.1961 -7.2930 -4.1432 C.ar 1 <0> -0.1115 14 C11 4.6532 -7.8812 -5.2731 C.ar 1 <0> -0.0308 15 C12 4.0171 -7.1115 -6.2324 C.ar 1 <0> -0.1051 16 C13 3.9239 -5.7402 -6.0576 C.ar 1 <0> -0.0586 17 C14 3.2553 -4.8948 -7.0970 C.3 1 <0> -0.0793 18 C15 4.2211 -4.0632 -7.8975 C.3 1 <0> -0.0682 19 C16 4.8989 -2.9586 -7.1304 C.ar 1 <0> -0.1100 20 C17 4.9262 -2.7650 -5.7678 C.ar 1 <0> 0.1736 21 N2 5.5380 -1.6921 -5.2507 N.ar 1 <0> -0.4747 22 C18 6.1515 -0.7990 -5.9905 C.ar 1 <0> 0.1045 23 C19 6.1859 -0.9443 -7.3654 C.ar 1 <0> -0.1705 24 C20 5.5643 -2.0251 -7.9361 C.ar 1 <0> -0.0839 25 Cl1 4.7716 -9.5996 -5.4893 Cl 1 <0> -0.0686 26 C21 2.9929 -4.1172 -2.7359 C.3 1 <0> -0.1093 27 C22 1.5142 -3.7505 -2.6058 C.3 1 <0> 0.1319 28 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0667 29 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0664 30 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0824 31 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0680 32 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0678 33 H6 1.4620 -1.5572 -4.3876 H 1 <0> 0.0707 34 H7 1.8323 -0.3634 -3.1168 H 1 <0> 0.0968 35 H8 3.8556 -1.1859 -4.4547 H 1 <0> 0.1037 36 H9 3.9914 -1.3778 -2.6878 H 1 <0> 0.0857 37 H10 5.5212 -5.4575 -3.0855 H 1 <0> 0.1368 38 H11 5.6932 -7.9021 -3.4027 H 1 <0> 0.1368 39 H12 3.5962 -7.5770 -7.1114 H 1 <0> 0.1366 40 H13 2.7063 -5.5457 -7.7775 H 1 <0> 0.0823 41 H14 2.5460 -4.2299 -6.6041 H 1 <0> 0.0784 42 H15 4.9894 -4.7225 -8.3014 H 1 <0> 0.0798 43 H16 3.6810 -3.6193 -8.7338 H 1 <0> 0.0856 44 H17 6.6296 0.0505 -5.5256 H 1 <0> 0.1601 45 H18 6.7006 -0.2203 -7.9796 H 1 <0> 0.1358 46 H19 5.5801 -2.1500 -9.0087 H 1 <0> 0.1331 47 H20 3.0884 -5.1520 -3.0648 H 1 <0> 0.0935 48 H21 3.4859 -3.9910 -1.7720 H 1 <0> 0.0867 49 H22 1.0866 -4.2642 -1.7448 H 1 <0> 0.1025 50 H23 0.9857 -4.0486 -3.5113 H 1 <0> 0.0753 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 5 2 10 4 6 am 11 6 27 1 12 6 7 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 35 1 18 8 36 1 19 9 10 2 20 9 26 1 21 10 20 1 22 10 11 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 37 1 27 13 14 ar 28 13 38 1 29 14 15 ar 30 14 25 1 31 15 16 ar 32 15 39 1 33 16 17 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 19 1 38 18 42 1 39 18 43 1 40 19 24 ar 41 19 20 ar 42 20 21 ar 43 21 22 ar 44 22 23 ar 45 22 44 1 46 23 24 ar 47 23 45 1 48 24 46 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 @MOLECULE ZINC01532175 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0229 -0.7046 1.1969 C.ar 1 <0> -0.0128 2 C2 0.0417 -2.0873 1.1875 C.ar 1 <0> -0.6840 3 C3 0.0402 -2.7733 -0.0123 C.ar 1 <0> 0.0582 4 C4 0.0194 -2.0801 -1.2087 C.ar 1 <0> -0.7027 5 C5 -0.0057 -0.6951 -1.2063 C.ar 1 <0> 0.2019 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0160 7 O1 -0.0164 1.3557 0.0095 O.3 1 <0> -0.4870 8 O2 -0.0318 -0.0120 -2.3819 O.3 1 <0> -0.4667 9 S1 0.0176 -2.9587 -2.7360 S.o2 1 <0> 2.7031 10 O3 1.3684 -3.0160 -3.1732 O.2 1 <0> -1.0636 11 O4 -0.7674 -4.1255 -2.5324 O.2 1 <0> -1.0539 12 S2 0.0682 -2.9764 2.7085 S.o2 1 <0> 2.7053 13 O5 0.6338 -4.2488 2.4253 O.2 1 <0> -1.0540 14 O6 0.6164 -2.0988 3.6824 O.2 1 <0> -1.0627 15 H1 0.0242 -0.1709 2.1358 H 1 <0> 0.1413 16 H2 0.0556 -3.8532 -0.0155 H 1 <0> 0.1463 17 H3 0.8616 1.7610 0.0033 H 1 <0> 0.3726 18 H4 0.8439 0.1977 -2.7345 H 1 <0> 0.3853 19 O7 -0.7309 -2.1019 -3.7471 O.3 1 <0> -1.0646 20 O8 -1.3787 -3.2233 3.1107 O.3 1 <0> -1.0780 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 17 1 14 8 18 1 15 9 10 2 16 9 11 2 17 9 19 1 18 12 13 2 19 12 14 2 20 12 20 1 @MOLECULE ZINC03869520 35 36 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -5.5433 3.8739 0.2796 C.ar 1 <0> -0.1109 2 C2 -4.7855 3.3829 1.3249 C.ar 1 <0> -0.1320 3 C3 -3.4369 3.6953 1.4105 C.ar 1 <0> 0.1152 4 C4 -2.8503 4.5052 0.4494 C.ar 1 <0> -0.1643 5 C5 -3.6069 4.9920 -0.5988 C.ar 1 <0> -0.1057 6 C6 -4.9554 4.6791 -0.6847 C.ar 1 <0> 0.0728 7 O1 -5.7013 5.1622 -1.7140 O.3 1 <0> -0.4975 8 O2 -2.6910 3.2122 2.4398 O.3 1 <0> -0.3309 9 C7 -1.3088 3.5741 2.4651 C.3 1 <0> 0.2134 10 H1 -1.2165 4.6597 2.4316 H 1 <0> 0.1141 11 C8 -0.6665 3.0465 3.7507 C.3 1 <0> 0.0677 12 H2 -1.1987 3.4456 4.6142 H 1 <0> 0.0766 13 C9 -0.7467 1.5169 3.7619 C.3 1 <0> 0.0818 14 H3 -1.7912 1.2054 3.7734 H 1 <0> 0.0858 15 C10 -0.0632 0.9715 2.5043 C.3 1 <0> 0.0930 16 H4 -0.1640 -0.1134 2.4763 H 1 <0> 0.0723 17 C11 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1046 18 H5 -1.7755 1.2769 1.2317 H 1 <0> 0.0843 19 O3 -0.6464 3.0043 1.3344 O.3 1 <0> -0.3499 20 C12 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0892 21 O4 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5661 22 O5 1.3221 1.3221 2.5220 O.3 1 <0> -0.5325 23 O6 -0.0844 1.0119 4.9231 O.3 1 <0> -0.5521 24 O7 0.7025 3.4533 3.8023 O.3 1 <0> -0.5147 25 H6 -6.5934 3.6306 0.2129 H 1 <0> 0.1357 26 H7 -5.2432 2.7559 2.0757 H 1 <0> 0.1339 27 H8 -1.8012 4.7521 0.5184 H 1 <0> 0.1377 28 H9 -3.1492 5.6193 -1.3495 H 1 <0> 0.1315 29 H10 -6.1133 6.0182 -1.5333 H 1 <0> 0.3881 30 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0616 31 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0678 32 H13 -0.3044 1.2838 -1.9862 H 1 <0> 0.3826 33 H14 1.8073 0.9697 3.2806 H 1 <0> 0.3844 34 H15 -0.4658 1.3175 5.7575 H 1 <0> 0.3856 35 H16 0.8283 4.4121 3.7983 H 1 <0> 0.3767 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 29 1 14 8 9 1 15 9 10 1 16 9 19 1 17 9 11 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 13 15 1 23 13 23 1 24 15 16 1 25 15 17 1 26 15 22 1 27 17 18 1 28 17 19 1 29 17 20 1 30 20 21 1 31 20 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 36 24 35 1 @MOLECULE ZINC08860439 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0656 1.0425 1.0590 C.3 1 <0> -0.1538 2 C2 0.0975 -0.4785 1.0325 C.3 1 <0> -0.1260 3 C3 0.6292 -0.9107 -0.3355 C.3 1 <0> -0.1208 4 C4 0.7923 -2.4318 -0.3620 C.3 1 <0> -0.1178 5 C5 1.3240 -2.8640 -1.7300 C.3 1 <0> -0.1457 6 C6 1.4871 -4.3850 -1.7565 C.3 1 <0> 0.1360 7 H1 0.5415 -4.8565 -1.4889 H 1 <0> 0.1063 8 C7 1.8929 -4.8227 -3.1402 C.2 1 <0> -0.1947 9 C8 2.9912 -5.5506 -3.3115 C.2 1 <0> -0.1189 10 C9 3.3873 -5.9779 -4.6623 C.2 1 <0> -0.1461 11 C10 4.5308 -6.6296 -4.8444 C.2 1 <0> -0.1231 12 C11 5.3483 -7.0635 -3.6552 C.3 1 <0> -0.0851 13 C12 5.6089 -8.5455 -3.7385 C.2 1 <0> -0.1617 14 C13 6.8332 -9.0017 -3.6433 C.2 1 <0> -0.1481 15 C14 7.9614 -8.0650 -3.2954 C.3 1 <0> -0.1041 16 C15 8.7313 -8.6178 -2.0944 C.3 1 <0> -0.1127 17 C16 9.8767 -7.6669 -1.7413 C.3 1 <0> -0.1192 18 C17 10.6466 -8.2197 -0.5402 C.3 1 <0> -0.1206 19 C18 11.7920 -7.2687 -0.1871 C.3 1 <0> -0.0933 20 C19 12.5619 -7.8215 1.0140 C.3 1 <0> -0.1841 21 C20 13.6901 -6.8849 1.3618 C.2 1 <0> 0.4873 22 O1 13.8624 -5.8693 0.7095 O.co2 1 <0> -0.7003 23 O2 14.4305 -7.1427 2.2955 O.co2 1 <0> -0.7100 24 O3 2.4944 -4.7724 -0.8198 O.3 1 <0> -0.5576 25 H2 0.9001 1.5147 0.8787 H 1 <0> 0.0537 26 H3 -0.7688 1.3460 0.2834 H 1 <0> 0.0522 27 H4 -0.4444 1.3504 2.0336 H 1 <0> 0.0530 28 H5 0.8007 -0.7821 1.8080 H 1 <0> 0.0620 29 H6 -0.8682 -0.9507 1.2127 H 1 <0> 0.0598 30 H7 -0.0740 -0.6072 -1.1111 H 1 <0> 0.0590 31 H8 1.5949 -0.4385 -0.5157 H 1 <0> 0.0609 32 H9 1.4955 -2.7353 0.4135 H 1 <0> 0.0697 33 H10 -0.1734 -2.9040 -0.1818 H 1 <0> 0.0605 34 H11 0.6207 -2.5604 -2.5055 H 1 <0> 0.0711 35 H12 2.2897 -2.3918 -1.9102 H 1 <0> 0.0670 36 H13 1.2909 -4.5447 -3.9928 H 1 <0> 0.1151 37 H14 3.5931 -5.8286 -2.4590 H 1 <0> 0.1269 38 H15 2.7486 -5.7618 -5.5060 H 1 <0> 0.1118 39 H16 4.8743 -6.8483 -5.8447 H 1 <0> 0.1133 40 H17 6.2974 -6.5274 -3.6516 H 1 <0> 0.0894 41 H18 4.8022 -6.8416 -2.7383 H 1 <0> 0.0821 42 H19 4.7862 -9.2315 -3.8767 H 1 <0> 0.1068 43 H20 7.0340 -10.0490 -3.8140 H 1 <0> 0.1085 44 H21 8.6344 -7.9745 -4.1481 H 1 <0> 0.0695 45 H22 7.5558 -7.0843 -3.0469 H 1 <0> 0.0753 46 H23 8.0583 -8.7084 -1.2418 H 1 <0> 0.0604 47 H24 9.1368 -9.5986 -2.3429 H 1 <0> 0.0598 48 H25 10.5497 -7.5764 -2.5939 H 1 <0> 0.0601 49 H26 9.4711 -6.6861 -1.4928 H 1 <0> 0.0599 50 H27 9.9736 -8.3102 0.3124 H 1 <0> 0.0542 51 H28 11.0521 -9.2004 -0.7887 H 1 <0> 0.0540 52 H29 12.4650 -7.1782 -1.0397 H 1 <0> 0.0570 53 H30 11.3865 -6.2880 0.0614 H 1 <0> 0.0571 54 H31 11.8889 -7.9121 1.8666 H 1 <0> 0.0541 55 H32 12.9674 -8.8023 0.7654 H 1 <0> 0.0540 56 H33 3.3643 -4.3890 -0.9968 H 1 <0> 0.3758 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 8 1 19 6 24 1 20 8 9 2 21 8 36 1 22 9 10 1 23 9 37 1 24 10 11 2 25 10 38 1 26 11 12 1 27 11 39 1 28 12 13 1 29 12 40 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 1 39 16 46 1 40 16 47 1 41 17 18 1 42 17 48 1 43 17 49 1 44 18 19 1 45 18 50 1 46 18 51 1 47 19 20 1 48 19 52 1 49 19 53 1 50 20 21 1 51 20 54 1 52 20 55 1 53 21 22 2 54 21 23 1 55 24 56 1 @MOLECULE ZINC03869521 35 36 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.2861 -5.8534 -1.1162 C.ar 1 <0> -0.1105 2 C2 2.1482 -4.4813 -1.0362 C.ar 1 <0> -0.1317 3 C3 1.4973 -3.9119 0.0482 C.ar 1 <0> 0.1143 4 C4 0.9900 -4.7198 1.0549 C.ar 1 <0> -0.1666 5 C5 1.1245 -6.0921 0.9729 C.ar 1 <0> -0.1057 6 C6 1.7745 -6.6616 -0.1119 C.ar 1 <0> 0.0715 7 O1 1.9107 -8.0123 -0.1905 O.3 1 <0> -0.4977 8 O2 1.3615 -2.5612 0.1270 O.3 1 <0> -0.3202 9 C7 0.6802 -2.0433 1.2714 C.3 1 <0> 0.2151 10 H1 1.1617 -2.4100 2.1779 H 1 <0> 0.1146 11 C8 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0663 12 H2 0.2488 -0.1186 2.1413 H 1 <0> 0.1008 13 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0844 14 H3 0.5148 -0.3569 -0.8928 H 1 <0> 0.0818 15 C10 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.0902 16 H4 -1.9452 -0.2240 -0.8980 H 1 <0> 0.0838 17 C11 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.1019 18 H5 -0.9110 -2.4603 -0.8046 H 1 <0> 0.0894 19 O3 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3553 20 C12 -2.8345 -2.6015 0.1554 C.3 1 <0> 0.0890 21 O4 -2.8110 -4.0294 0.1043 O.3 1 <0> -0.5650 22 O5 -2.1269 -0.0179 1.1503 O.3 1 <0> -0.5493 23 O6 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5600 24 O7 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5511 25 H6 2.7926 -6.2968 -1.9608 H 1 <0> 0.1353 26 H7 2.5468 -3.8520 -1.8181 H 1 <0> 0.1338 27 H8 0.4870 -4.2761 1.9015 H 1 <0> 0.1370 28 H9 0.7264 -6.7214 1.7552 H 1 <0> 0.1310 29 H10 2.7182 -8.3508 0.2201 H 1 <0> 0.3878 30 H11 -3.2972 -2.2789 1.0881 H 1 <0> 0.0677 31 H12 -3.4091 -2.2172 -0.6873 H 1 <0> 0.0634 32 H13 -3.6860 -4.4389 0.1452 H 1 <0> 0.3835 33 H14 -2.1805 0.9474 1.1721 H 1 <0> 0.3888 34 H15 0.8606 1.8301 0.0037 H 1 <0> 0.3944 35 H16 2.6187 -0.3707 1.9724 H 1 <0> 0.3874 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 29 1 14 8 9 1 15 9 10 1 16 9 19 1 17 9 11 1 18 11 12 1 19 11 13 1 20 11 24 1 21 13 14 1 22 13 15 1 23 13 23 1 24 15 16 1 25 15 17 1 26 15 22 1 27 17 18 1 28 17 19 1 29 17 20 1 30 20 21 1 31 20 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 36 24 35 1 @MOLECULE ZINC00895194 16 16 0 0 0 SMALL USER_CHARGES 2,6-dioxohexahydropyrimidine-4-carboxylic acid @ATOM 1 C1 2.4530 1.3373 -0.1152 C.3 1 <0> -0.1378 2 C2 2.3684 -0.0081 0.6093 C.3 1 <0> 0.0870 3 H1 2.3719 0.1587 1.6864 H 1 <0> 0.0889 4 N1 1.1327 -0.6933 0.2258 N.am 1 <0> -0.6957 5 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.7083 6 O1 -1.0293 -0.6100 -0.2127 O.2 1 <0> -0.5780 7 N2 -0.0161 1.3392 0.0094 N.am 1 <0> -0.6770 8 C4 1.1278 2.0476 0.0023 C.2 1 <0> 0.5284 9 O2 1.0933 3.2563 0.0899 O.2 1 <0> -0.5139 10 C5 3.5529 -0.8585 0.2290 C.2 1 <0> 0.4655 11 O3 3.4320 -1.7247 -0.6047 O.co2 1 <0> -0.6184 12 H2 3.2344 1.9468 0.3387 H 1 <0> 0.1278 13 H3 2.6858 1.1706 -1.1669 H 1 <0> 0.1121 14 H4 1.1305 -1.6588 0.1323 H 1 <0> 0.4271 15 H5 -0.8667 1.8054 0.0159 H 1 <0> 0.4201 16 O4 4.7423 -0.6538 0.8165 O.co2 1 <0> -0.7445 @BOND 1 1 8 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 am 9 4 14 1 10 5 6 2 11 5 7 am 12 7 8 am 13 7 15 1 14 8 9 2 15 10 11 2 16 10 16 1 @MOLECULE ZINC00114121 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.2 1 <0> 0.2022 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2552 3 C3 1.2362 -0.6517 -0.0129 C.2 1 <0> 0.5016 4 N1 2.3464 0.0765 -0.0192 N.am 1 <0> -0.5779 5 C4 2.2865 1.3980 -0.0116 C.2 1 <0> 0.6382 6 N2 1.1301 2.0409 0.0022 N.am 1 <0> -0.5716 7 O1 3.4382 2.1110 -0.0184 O.2 1 <0> -0.5910 8 O2 1.3020 -2.0053 -0.0203 O.2 1 <0> -0.5703 9 C5 -1.2822 -0.7925 0.0096 C.3 1 <0> 0.1556 10 O3 -2.3929 0.1065 0.0246 O.3 1 <0> -0.5806 11 H1 -0.9557 1.9115 0.0214 H 1 <0> 0.2048 12 H2 1.1218 3.0409 0.0071 H 1 <0> 0.4564 13 H3 3.2368 -0.3786 -0.0299 H 1 <0> 0.4525 14 H4 -1.3312 -1.4157 -0.8834 H 1 <0> 0.0700 15 H5 -1.3149 -1.4252 0.8965 H 1 <0> 0.0700 16 H6 -3.2544 -0.3327 0.0301 H 1 <0> 0.3954 @BOND 1 1 11 1 2 1 2 2 3 1 6 1 4 2 9 1 5 2 3 1 6 3 4 am 7 3 8 2 8 4 5 am 9 4 13 1 10 5 6 am 11 5 7 2 12 6 12 1 13 9 10 1 14 9 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC33822421 85 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9689 2.6266 0.9231 C.3 1 <0> -0.1478 2 C2 1.1843 1.1124 0.8790 C.3 1 <0> -0.1073 3 C3 1.3895 0.6756 -0.5486 C.2 1 <0> -0.1593 4 C4 2.4246 -0.0622 -0.8655 C.2 1 <0> -0.1539 5 C5 3.3117 -0.6205 0.2173 C.3 1 <0> -0.0829 6 C6 3.4424 -2.1114 0.0405 C.2 1 <0> -0.1517 7 C7 4.6288 -2.6663 0.0141 C.2 1 <0> -0.1517 8 C8 5.8516 -1.8460 0.3347 C.3 1 <0> -0.0833 9 C9 6.6447 -2.5291 1.4189 C.2 1 <0> -0.1521 10 C10 7.9195 -2.7741 1.2426 C.2 1 <0> -0.1508 11 C11 8.6359 -2.2110 0.0423 C.3 1 <0> -0.0836 12 C12 9.8632 -1.4628 0.4952 C.2 1 <0> -0.1528 13 C13 11.0333 -1.7522 -0.0180 C.2 1 <0> -0.1518 14 C14 11.1309 -2.7047 -1.1817 C.3 1 <0> -0.0852 15 C15 11.9449 -2.0726 -2.2813 C.2 1 <0> -0.1499 16 C16 13.0836 -2.6088 -2.6443 C.2 1 <0> -0.1564 17 C17 13.6620 -3.7553 -1.8556 C.3 1 <0> -0.1026 18 C18 13.7368 -4.9989 -2.7438 C.3 1 <0> -0.1056 19 C19 14.3239 -6.1629 -1.9432 C.3 1 <0> -0.1132 20 C20 14.3976 -7.3878 -2.8180 C.2 1 <0> 0.4575 21 O1 14.0193 -7.3351 -3.9643 O.2 1 <0> -0.5050 22 O2 14.8835 -8.5373 -2.3238 O.3 1 <0> -0.3422 23 C21 14.9241 -9.6583 -3.2091 C.3 1 <0> 0.0320 24 C22 15.5037 -10.8683 -2.4736 C.3 1 <0> 0.1085 25 H1 16.4767 -10.6082 -2.0568 H 1 <0> 0.1177 26 C23 15.6634 -12.0323 -3.4536 C.3 1 <0> 0.1097 27 O3 16.3115 -13.1230 -2.7961 O.3 1 <0> -0.7533 28 P1 16.6422 -14.5176 -3.5296 P.3 1 <0> 2.2145 29 O4 15.3458 -15.1017 -4.1338 O.2 1 <0> -1.0897 30 O5 17.6718 -14.2757 -4.6558 O.3 1 <0> -1.0842 31 O6 17.2508 -15.5555 -2.4598 O.3 1 <0> -0.7604 32 C24 17.5492 -16.9162 -2.7785 C.3 1 <0> 0.1008 33 C25 18.1103 -17.6187 -1.5405 C.3 1 <0> -0.0075 34 N1 17.0579 -17.7302 -0.5216 N.4 1 <0> -0.2686 35 C26 15.9356 -18.5101 -1.0602 C.3 1 <0> -0.0550 36 C27 17.5967 -18.4042 0.6672 C.3 1 <0> -0.0426 37 C28 16.5890 -16.3877 -0.1530 C.3 1 <0> -0.0396 38 O7 14.6204 -11.2521 -1.4180 O.3 1 <0> -0.5463 39 H2 1.8435 3.1301 0.5112 H 1 <0> 0.0546 40 H3 0.0893 2.8858 0.3337 H 1 <0> 0.0545 41 H4 0.8204 2.9425 1.9557 H 1 <0> 0.0559 42 H5 2.0638 0.8532 1.4683 H 1 <0> 0.0750 43 H6 0.3096 0.6089 1.2908 H 1 <0> 0.0687 44 H7 0.6833 0.9708 -1.3105 H 1 <0> 0.1091 45 H8 2.6422 -0.2703 -1.9026 H 1 <0> 0.1090 46 H9 4.2972 -0.1593 0.1534 H 1 <0> 0.0827 47 H10 2.8732 -0.4073 1.1922 H 1 <0> 0.0835 48 H11 2.5580 -2.7224 -0.0644 H 1 <0> 0.1098 49 H12 4.7305 -3.7117 -0.2374 H 1 <0> 0.1102 50 H13 6.4678 -1.7477 -0.5590 H 1 <0> 0.0834 51 H14 5.5464 -0.8569 0.6762 H 1 <0> 0.0828 52 H15 6.1621 -2.8167 2.3413 H 1 <0> 0.1097 53 H16 8.4569 -3.3796 1.9573 H 1 <0> 0.1100 54 H17 8.9305 -3.0251 -0.6200 H 1 <0> 0.0835 55 H18 7.9720 -1.5308 -0.4911 H 1 <0> 0.0829 56 H19 9.7781 -0.6881 1.2428 H 1 <0> 0.1093 57 H20 11.9279 -1.3082 0.3930 H 1 <0> 0.1097 58 H21 11.6130 -3.6268 -0.8571 H 1 <0> 0.0855 59 H22 10.1308 -2.9287 -1.5528 H 1 <0> 0.0847 60 H23 11.5893 -1.1775 -2.7700 H 1 <0> 0.1097 61 H24 13.6080 -2.2291 -3.5087 H 1 <0> 0.1110 62 H25 14.6629 -3.4926 -1.5134 H 1 <0> 0.0750 63 H26 13.0260 -3.9615 -0.9947 H 1 <0> 0.0800 64 H27 12.7358 -5.2616 -3.0861 H 1 <0> 0.0733 65 H28 14.3727 -4.7927 -3.6048 H 1 <0> 0.0738 66 H29 15.3249 -5.9002 -1.6009 H 1 <0> 0.1071 67 H30 13.6880 -6.3691 -1.0822 H 1 <0> 0.1064 68 H31 13.9147 -9.8893 -3.5494 H 1 <0> 0.0763 69 H32 15.5515 -9.4204 -4.0681 H 1 <0> 0.0832 70 H33 14.6811 -12.3506 -3.8029 H 1 <0> 0.0647 71 H34 16.2650 -11.7115 -4.3040 H 1 <0> 0.0687 72 H35 16.6392 -17.4216 -3.1019 H 1 <0> 0.0807 73 H36 18.2871 -16.9482 -3.5801 H 1 <0> 0.1013 74 H37 18.4579 -18.6148 -1.8143 H 1 <0> 0.1372 75 H38 18.9432 -17.0403 -1.1407 H 1 <0> 0.1350 76 H39 16.2835 -19.5062 -1.3337 H 1 <0> 0.1195 77 H40 15.1547 -18.5928 -0.3042 H 1 <0> 0.1200 78 H41 15.5358 -18.0100 -1.9423 H 1 <0> 0.1290 79 H42 18.4295 -17.8255 1.0668 H 1 <0> 0.1181 80 H43 16.8159 -18.4869 1.4232 H 1 <0> 0.1179 81 H44 17.9447 -19.4003 0.3937 H 1 <0> 0.1171 82 H45 16.0268 -15.9587 -0.9825 H 1 <0> 0.1344 83 H46 15.9464 -16.4556 0.7248 H 1 <0> 0.1076 84 H47 17.4458 -15.7527 0.0721 H 1 <0> 0.1209 85 H48 13.7339 -11.4974 -1.7165 H 1 <0> 0.3731 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 2 9 3 44 1 10 4 5 1 11 4 45 1 12 5 6 1 13 5 46 1 14 5 47 1 15 6 7 2 16 6 48 1 17 7 8 1 18 7 49 1 19 8 9 1 20 8 50 1 21 8 51 1 22 9 10 2 23 9 52 1 24 10 11 1 25 10 53 1 26 11 12 1 27 11 54 1 28 11 55 1 29 12 13 2 30 12 56 1 31 13 14 1 32 13 57 1 33 14 15 1 34 14 58 1 35 14 59 1 36 15 16 2 37 15 60 1 38 16 17 1 39 16 61 1 40 17 18 1 41 17 62 1 42 17 63 1 43 18 19 1 44 18 64 1 45 18 65 1 46 19 20 1 47 19 66 1 48 19 67 1 49 20 21 2 50 20 22 1 51 22 23 1 52 23 24 1 53 23 68 1 54 23 69 1 55 24 25 1 56 24 26 1 57 24 38 1 58 26 27 1 59 26 70 1 60 26 71 1 61 27 28 1 62 28 29 2 63 28 30 1 64 28 31 1 65 31 32 1 66 32 33 1 67 32 72 1 68 32 73 1 69 33 34 1 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<0> 0.0550 17 H3 -4.4235 -0.8238 4.4591 H 1 <0> 0.0986 18 H4 -2.5632 0.8352 2.1515 H 1 <0> 0.1309 19 H5 -2.5890 0.8665 -2.1131 H 1 <0> 0.1288 20 H6 -4.4312 -0.7657 -2.1220 H 1 <0> 0.1343 21 H7 -6.4420 -1.3779 0.0147 H 1 <0> 0.3799 22 H8 -1.3864 2.5090 0.8388 H 1 <0> 0.0957 23 H9 -1.3999 2.5699 -0.8673 H 1 <0> 0.1093 24 O5 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7181 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 20 1 16 8 9 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 2 22 11 13 1 23 13 14 2 24 13 24 1 @MOLECULE ZINC01532735 27 26 0 0 0 SMALL USER_CHARGES octan-1-ol @ATOM 1 C1 4.8877 9.5792 0.0068 C.3 1 <0> -0.1545 2 C2 5.0292 8.0558 -0.0027 C.3 1 <0> -0.1261 3 C3 3.6401 7.4145 0.0071 C.3 1 <0> -0.1216 4 C4 3.7816 5.8911 -0.0024 C.3 1 <0> -0.1210 5 C5 2.3925 5.2499 0.0074 C.3 1 <0> -0.1198 6 C6 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1178 7 C7 1.1449 3.0852 0.0077 C.3 1 <0> -0.1221 8 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0735 9 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5770 10 H1 4.3510 9.8887 0.9037 H 1 <0> 0.0535 11 H2 5.8774 10.0361 -0.0002 H 1 <0> 0.0535 12 H3 4.3340 9.8982 -0.8762 H 1 <0> 0.0535 13 H4 5.5829 7.7368 0.8803 H 1 <0> 0.0603 14 H5 5.5659 7.7464 -0.8995 H 1 <0> 0.0603 15 H6 3.0864 7.7336 -0.8759 H 1 <0> 0.0611 16 H7 3.1034 7.7240 0.9039 H 1 <0> 0.0611 17 H8 4.3353 5.5721 0.8806 H 1 <0> 0.0612 18 H9 4.3183 5.5817 -0.8992 H 1 <0> 0.0612 19 H10 1.8388 5.5689 -0.8756 H 1 <0> 0.0627 20 H11 1.8558 5.5593 0.9042 H 1 <0> 0.0627 21 H12 3.0877 3.4074 0.8809 H 1 <0> 0.0634 22 H13 3.0707 3.4170 -0.8989 H 1 <0> 0.0634 23 H14 0.5912 3.4042 -0.8753 H 1 <0> 0.0691 24 H15 0.6082 3.3946 0.9045 H 1 <0> 0.0691 25 H16 1.8401 1.2428 0.8812 H 1 <0> 0.0449 26 H17 1.8231 1.2523 -0.8987 H 1 <0> 0.0449 27 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 6 22 1 20 7 8 1 21 7 23 1 22 7 24 1 23 8 9 1 24 8 25 1 25 8 26 1 26 9 27 1 @MOLECULE ZINC01695855 15 14 0 0 0 SMALL USER_CHARGES 2,3-dihydroxybutanoic acid @ATOM 1 C1 0.8048 5.1541 -1.3402 C.3 1 <0> -0.1763 2 C2 0.6331 3.6345 -1.2919 C.3 1 <0> 0.0833 3 H1 -0.4277 3.3873 -1.3311 H 1 <0> 0.0647 4 C3 1.2350 3.0943 0.0069 C.3 1 <0> 0.0684 5 H2 0.6681 3.4756 0.8562 H 1 <0> 0.1070 6 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4484 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6286 8 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5581 9 O3 1.3015 3.0439 -2.4084 O.3 1 <0> -0.5574 10 H3 0.3761 5.5390 -2.2654 H 1 <0> 0.0490 11 H4 0.2950 5.6046 -0.4885 H 1 <0> 0.0615 12 H5 1.8657 5.4013 -1.3009 H 1 <0> 0.0661 13 H6 3.1600 3.2138 -0.6105 H 1 <0> 0.3768 14 H7 0.9708 3.3413 -3.2671 H 1 <0> 0.3662 15 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7709 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 15 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC00331776 14 14 0 0 0 SMALL USER_CHARGES 1-oxidopyridine-2-carboxylic acid @ATOM 1 C1 2.3973 0.0217 -0.0208 C.ar 1 <0> -0.1071 2 C2 2.3327 1.4075 -0.0127 C.ar 1 <0> -0.1329 3 C3 1.0965 2.0300 0.0025 C.ar 1 <0> 0.0397 4 N1 -0.0159 1.3249 0.0093 N.ar 1 <0> -0.0945 5 O1 -1.2612 1.9990 0.0188 O.3 1 <0> -0.4965 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0649 7 C5 1.2132 -0.6957 -0.0133 C.ar 1 <0> -0.0905 8 C6 -1.2716 -0.7551 0.0097 C.2 1 <0> 0.4885 9 O2 -1.2605 -1.9695 0.0031 O.co2 1 <0> -0.6260 10 H1 3.3503 -0.4863 -0.0330 H 1 <0> 0.1449 11 H2 3.2388 1.9952 -0.0179 H 1 <0> 0.1525 12 H3 1.0435 3.1087 0.0085 H 1 <0> 0.1723 13 H4 1.2271 -1.7756 -0.0196 H 1 <0> 0.1627 14 O3 -2.4441 -0.0923 0.0241 O.co2 1 <0> -0.6779 @BOND 1 1 7 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 1 9 4 6 ar 10 6 7 ar 11 6 8 1 12 7 13 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC05976902 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2269 1.4922 0.1478 C.3 1 <0> -0.1549 2 C2 0.0030 -0.0133 0.0008 C.3 1 <0> -0.0848 3 H1 0.5244 -0.2114 -0.9357 H 1 <0> 0.0757 4 C3 -1.3449 -0.7371 -0.0028 C.3 1 <0> -0.1174 5 C4 -2.1411 -0.3262 -1.2431 C.3 1 <0> -0.1215 6 C5 -3.4890 -1.0501 -1.2467 C.3 1 <0> -0.1150 7 C6 -4.2852 -0.6392 -2.4869 C.3 1 <0> -0.0982 8 C7 -3.5605 -1.1269 -3.7430 C.3 1 <0> -0.1494 9 C8 -5.6803 -1.2646 -2.4277 C.3 1 <0> -0.1490 10 C9 0.8491 -0.5168 1.1719 C.3 1 <0> -0.0722 11 H2 0.3741 -0.2591 2.1185 H 1 <0> 0.0689 12 C10 1.0474 -2.0497 1.0707 C.3 1 <0> -0.1204 13 C11 2.5812 -2.2916 1.0356 C.3 1 <0> -0.1169 14 C12 3.1416 -1.0381 1.7165 C.3 1 <0> -0.0828 15 H3 2.9923 -1.0938 2.7948 H 1 <0> 0.0715 16 C13 2.2518 0.0789 1.1050 C.3 1 <0> -0.0545 17 C14 2.4903 1.3367 1.9187 C.3 1 <0> -0.1064 18 C15 3.9559 1.7445 1.7025 C.3 1 <0> -0.1194 19 C16 4.9183 0.6280 2.0981 C.3 1 <0> -0.0672 20 H4 4.8312 0.4637 3.1721 H 1 <0> 0.0613 21 C17 4.5892 -0.7065 1.4016 C.3 1 <0> -0.0696 22 H5 4.7272 -0.6058 0.3251 H 1 <0> 0.0829 23 C18 5.5008 -1.7986 1.9721 C.3 1 <0> -0.0838 24 C19 6.9334 -1.3818 1.8083 C.2 1 <0> -0.1327 25 C20 7.3062 -0.1373 1.7435 C.2 1 <0> -0.1053 26 C21 6.3460 1.0491 1.7925 C.3 1 <0> -0.0060 27 C22 6.8385 2.0391 2.8521 C.3 1 <0> -0.1064 28 C23 8.2812 2.4412 2.5396 C.3 1 <0> -0.1462 29 C24 9.1876 1.2114 2.6164 C.3 1 <0> 0.0755 30 H6 9.0897 0.7486 3.5984 H 1 <0> 0.0537 31 C25 8.7874 0.1629 1.5846 C.3 1 <0> 0.1542 32 H7 9.3629 -0.7550 1.7042 H 1 <0> 0.0651 33 O1 9.0298 0.7187 0.2907 O.3 1 <0> -0.5538 34 O2 10.5452 1.6066 2.4091 O.3 1 <0> -0.5700 35 C26 6.3521 1.7742 0.4452 C.3 1 <0> -0.1463 36 C27 2.6463 0.3157 -0.3541 C.3 1 <0> -0.1513 37 H8 0.7343 2.0015 0.2168 H 1 <0> 0.0628 38 H9 -0.7730 1.8627 -0.7196 H 1 <0> 0.0527 39 H10 -0.8058 1.6848 1.0511 H 1 <0> 0.0511 40 H11 -1.1788 -1.8143 -0.0181 H 1 <0> 0.0630 41 H12 -1.9040 -0.4684 0.8934 H 1 <0> 0.0580 42 H13 -2.3072 0.7509 -1.2278 H 1 <0> 0.0617 43 H14 -1.5820 -0.5950 -2.1393 H 1 <0> 0.0619 44 H15 -3.3230 -2.1272 -1.2620 H 1 <0> 0.0599 45 H16 -4.0482 -0.7813 -0.3504 H 1 <0> 0.0594 46 H17 -4.3749 0.4467 -2.5178 H 1 <0> 0.0674 47 H18 -2.5666 -0.6813 -3.7851 H 1 <0> 0.0564 48 H19 -3.4708 -2.2128 -3.7121 H 1 <0> 0.0531 49 H20 -4.1277 -0.8342 -4.6265 H 1 <0> 0.0519 50 H21 -6.1966 -0.9171 -1.5328 H 1 <0> 0.0531 51 H22 -6.2475 -0.9719 -3.3112 H 1 <0> 0.0533 52 H23 -5.5906 -2.3505 -2.3968 H 1 <0> 0.0535 53 H24 0.6110 -2.5416 1.9400 H 1 <0> 0.0600 54 H25 0.5882 -2.4269 0.1570 H 1 <0> 0.0661 55 H26 2.8436 -3.1867 1.5995 H 1 <0> 0.0616 56 H27 2.9369 -2.3638 0.0078 H 1 <0> 0.0664 57 H28 1.8289 2.1321 1.5754 H 1 <0> 0.0674 58 H29 2.3129 1.1349 2.9751 H 1 <0> 0.0601 59 H30 4.1058 1.9866 0.6504 H 1 <0> 0.0754 60 H31 4.1710 2.6283 2.3031 H 1 <0> 0.0586 61 H32 5.2814 -1.9398 3.0304 H 1 <0> 0.0748 62 H33 5.3297 -2.7322 1.4363 H 1 <0> 0.0743 63 H34 7.6891 -2.1503 1.7408 H 1 <0> 0.1062 64 H35 6.2041 2.9255 2.8442 H 1 <0> 0.0705 65 H36 6.7964 1.5703 3.8352 H 1 <0> 0.0607 66 H37 8.3302 2.8658 1.5369 H 1 <0> 0.0830 67 H38 8.6156 3.1839 3.2639 H 1 <0> 0.0636 68 H39 9.9574 0.9341 0.1226 H 1 <0> 0.3814 69 H40 10.8729 2.2436 3.0586 H 1 <0> 0.3836 70 H41 5.7068 2.6508 0.5014 H 1 <0> 0.0562 71 H42 7.3686 2.0861 0.2050 H 1 <0> 0.0757 72 H43 5.9854 1.1021 -0.3307 H 1 <0> 0.0511 73 H44 2.0132 1.0942 -0.7799 H 1 <0> 0.0595 74 H45 3.6893 0.6288 -0.4024 H 1 <0> 0.0622 75 H46 2.5175 -0.6071 -0.9197 H 1 <0> 0.0547 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 46 1 20 8 47 1 21 8 48 1 22 8 49 1 23 9 50 1 24 9 51 1 25 9 52 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 1 33 13 55 1 34 13 56 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 36 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 59 1 45 18 60 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 61 1 53 23 62 1 54 24 25 2 55 24 63 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 35 1 60 27 28 1 61 27 64 1 62 27 65 1 63 28 29 1 64 28 66 1 65 28 67 1 66 29 30 1 67 29 31 1 68 29 34 1 69 31 32 1 70 31 33 1 71 33 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC12495474 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1819 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0547 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0820 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.3366 5 O1 -1.8942 -0.9832 -0.9954 O.2 1 <0> -0.4013 6 C4 -2.2235 -0.4764 1.2814 C.3 1 <0> 0.1023 7 H2 -2.1059 0.4977 1.7562 H 1 <0> 0.1245 8 C5 -1.7554 -1.5809 2.2402 C.3 1 <0> 0.1252 9 N1 -2.0153 -2.8826 1.6089 N.pl3 1 <0> -0.7163 10 C6 -3.2428 -3.1049 1.0048 C.2 1 <0> 0.4096 11 C7 -4.0590 -2.0300 0.6817 C.2 1 <0> -0.0864 12 C8 -5.2929 -2.2729 0.0693 C.2 1 <0> 0.5468 13 O2 -6.0346 -1.3491 -0.2292 O.2 1 <0> -0.5519 14 N2 -5.6461 -3.5518 -0.1852 N.am 1 <0> -0.6492 15 H3 -6.4966 -3.7435 -0.6103 H 1 <0> 0.4132 16 C9 -4.8110 -4.5718 0.1532 C.2 1 <0> 0.6328 17 N3 -3.6489 -4.3500 0.7292 N.2 1 <0> -0.5919 18 N4 -5.1905 -5.8633 -0.1124 N.pl3 1 <0> -0.8252 19 N5 -3.6433 -0.7110 0.9728 N.pl3 1 <0> -0.7163 20 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5489 21 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0729 22 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0690 23 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0744 24 H7 -0.6879 -1.4724 2.4322 H 1 <0> 0.0984 25 H8 -2.3066 -1.5110 3.1780 H 1 <0> 0.0845 26 H9 -1.3372 -3.5762 1.6147 H 1 <0> 0.4092 27 H10 -6.0448 -6.0403 -0.5364 H 1 <0> 0.4140 28 H11 -4.6045 -6.5993 0.1237 H 1 <0> 0.4271 29 H12 -4.2783 0.0222 0.9704 H 1 <0> 0.4093 30 H13 1.5879 -0.1667 -1.2470 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC01695857 15 14 0 0 0 SMALL USER_CHARGES 2,3-dihydroxybutanoic acid @ATOM 1 C1 2.0397 1.1274 -1.2607 C.3 1 <0> -0.1774 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0892 3 H1 1.1856 2.6471 0.0050 H 1 <0> 0.0883 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0293 5 H2 2.1644 0.0287 1.2309 H 1 <0> 0.0961 6 C4 1.3215 1.5418 2.4776 C.2 1 <0> 0.4394 7 O1 1.8129 2.3533 3.2259 O.co2 1 <0> -0.6382 8 O2 3.3610 1.7129 1.2285 O.3 1 <0> -0.5563 9 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5383 10 H3 1.4860 1.4464 -2.1437 H 1 <0> 0.0552 11 H4 3.0293 1.5842 -1.2677 H 1 <0> 0.0671 12 H5 2.1405 0.0421 -1.2675 H 1 <0> 0.0535 13 H6 3.3479 2.6798 1.2338 H 1 <0> 0.3717 14 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3691 15 O4 0.1148 1.0214 2.7507 O.co2 1 <0> -0.7487 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 15 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC05821119 55 57 0 0 0 SMALL USER_CHARGES hydroxy-trimethyl-pentyl-BLAHcarboxylic acid @ATOM 1 C1 2.2979 -4.6721 -6.4214 C.3 1 <0> -0.1503 2 C2 2.4225 -3.9001 -5.1064 C.3 1 <0> -0.1251 3 C3 1.0417 -3.7657 -4.4611 C.3 1 <0> -0.1158 4 C4 1.1663 -2.9936 -3.1460 C.3 1 <0> -0.1163 5 C5 -0.2144 -2.8592 -2.5008 C.3 1 <0> -0.0779 6 C6 -0.0917 -2.0988 -1.2055 C.ar 1 <0> -0.0206 7 C7 0.0345 -2.7789 -0.0193 C.ar 1 <0> -0.1601 8 C8 0.1506 -2.0902 1.1899 C.ar 1 <0> 0.1363 9 C9 0.1274 -0.7007 1.1917 C.ar 1 <0> -0.1847 10 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1584 11 C11 -0.1117 -0.7001 -1.2109 C.ar 1 <0> -0.1392 12 C12 -0.2459 0.0352 -2.4785 C.2 1 <0> 0.5104 13 O1 0.7461 0.3497 -3.1065 O.co2 1 <0> -0.6221 14 O2 -0.0163 1.3523 0.0095 O.3 1 <0> -0.4827 15 C13 0.2283 0.0438 2.4877 C.3 1 <0> -0.0032 16 H1 -0.7817 0.2318 2.8518 H 1 <0> 0.0825 17 C14 0.9401 1.3524 2.3903 C.2 1 <0> -0.1379 18 C15 1.6575 1.8160 3.3724 C.2 1 <0> -0.1527 19 C16 1.8852 1.1186 4.6790 C.3 1 <0> -0.0765 20 C17 0.9538 -0.0880 4.8440 C.3 1 <0> -0.1077 21 C18 0.9332 -0.8436 3.5185 C.3 1 <0> -0.1117 22 H2 1.9559 -1.0355 3.1939 H 1 <0> 0.0821 23 C19 0.1687 -2.1617 3.5976 C.3 1 <0> 0.1228 24 O3 0.2905 -2.8136 2.3293 O.3 1 <0> -0.3121 25 C20 0.7692 -3.0442 4.6938 C.3 1 <0> -0.1377 26 C21 -1.3059 -1.8883 3.9005 C.3 1 <0> -0.1748 27 C22 2.3111 3.1602 3.1802 C.3 1 <0> -0.1160 28 H3 1.8913 -5.6638 -6.2234 H 1 <0> 0.0499 29 H4 1.6321 -4.1346 -7.0966 H 1 <0> 0.0534 30 H5 3.2816 -4.7678 -6.8811 H 1 <0> 0.0490 31 H6 2.8291 -2.9083 -5.3044 H 1 <0> 0.0637 32 H7 3.0883 -4.4376 -4.4312 H 1 <0> 0.0571 33 H8 0.6351 -4.7574 -4.2631 H 1 <0> 0.0552 34 H9 0.3759 -3.2282 -5.1363 H 1 <0> 0.0629 35 H10 1.5729 -2.0019 -3.3441 H 1 <0> 0.0809 36 H11 1.8321 -3.5311 -2.4708 H 1 <0> 0.0548 37 H12 -0.6210 -3.8510 -2.3027 H 1 <0> 0.0648 38 H13 -0.8802 -2.3217 -3.1760 H 1 <0> 0.0831 39 H14 0.0438 -3.8589 -0.0216 H 1 <0> 0.1247 40 H15 -0.9049 1.7335 0.0182 H 1 <0> 0.3861 41 H16 0.8574 1.9297 1.4813 H 1 <0> 0.1490 42 H17 2.9198 0.7786 4.7254 H 1 <0> 0.0672 43 H18 1.7057 1.8207 5.4932 H 1 <0> 0.0674 44 H19 1.3284 -0.7385 5.6343 H 1 <0> 0.0705 45 H20 -0.0518 0.2526 5.0905 H 1 <0> 0.0669 46 H21 0.7009 -2.5299 5.6524 H 1 <0> 0.0771 47 H22 0.2193 -3.9839 4.7456 H 1 <0> 0.0653 48 H23 1.8151 -3.2475 4.4643 H 1 <0> 0.0648 49 H24 -1.7313 -1.2720 3.1085 H 1 <0> 0.0669 50 H25 -1.8467 -2.8331 3.9559 H 1 <0> 0.0646 51 H26 -1.3903 -1.3651 4.8530 H 1 <0> 0.0703 52 H27 2.0618 3.5474 2.1922 H 1 <0> 0.0625 53 H28 1.9517 3.8513 3.9426 H 1 <0> 0.0568 54 H29 3.3925 3.0541 3.2666 H 1 <0> 0.0576 55 O4 -1.4687 0.3598 -2.9431 O.co2 1 <0> -0.7597 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 11 ar 18 6 7 ar 19 7 8 ar 20 7 39 1 21 8 24 1 22 8 9 ar 23 9 10 ar 24 9 15 1 25 10 11 ar 26 10 14 1 27 11 12 1 28 12 13 2 29 12 55 1 30 14 40 1 31 15 16 1 32 15 21 1 33 15 17 1 34 17 18 2 35 17 41 1 36 18 19 1 37 18 27 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 1 45 21 23 1 46 23 24 1 47 23 25 1 48 23 26 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 @MOLECULE ZINC12495470 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1148 1.1230 0.5255 C.3 1 <0> -0.1813 2 C2 -0.0181 -0.3323 0.0725 C.3 1 <0> 0.0539 3 H1 0.4968 -0.9817 0.7805 H 1 <0> 0.0825 4 C3 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.3374 5 O1 -0.1082 -0.5201 -2.2740 O.2 1 <0> -0.4007 6 C4 2.0921 -0.6141 -1.4377 C.3 1 <0> 0.1030 7 H2 2.4989 -1.1692 -0.5924 H 1 <0> 0.1229 8 C5 2.7247 0.7841 -1.4932 C.3 1 <0> 0.1223 9 N1 2.2280 1.4695 -2.6949 N.pl3 1 <0> -0.7149 10 C6 2.2024 0.7837 -3.8992 C.2 1 <0> 0.4131 11 C7 2.2921 -0.6012 -3.9080 C.2 1 <0> -0.0866 12 C8 2.2612 -1.2769 -5.1324 C.2 1 <0> 0.5462 13 O2 2.3367 -2.4956 -5.1752 O.2 1 <0> -0.5526 14 N2 2.1454 -0.5520 -6.2665 N.am 1 <0> -0.6491 15 H3 2.1207 -0.9998 -7.1266 H 1 <0> 0.4132 16 C9 2.0629 0.8050 -6.2049 C.2 1 <0> 0.6329 17 N3 2.0911 1.4467 -5.0564 N.2 1 <0> -0.5922 18 N4 1.9480 1.5218 -7.3692 N.pl3 1 <0> -0.8253 19 N5 2.4154 -1.3118 -2.6927 N.pl3 1 <0> -0.7169 20 O3 -1.4006 -0.6896 0.0170 O.3 1 <0> -0.5493 21 H4 1.1673 1.3609 0.6797 H 1 <0> 0.0745 22 H5 -0.2981 1.7808 -0.2394 H 1 <0> 0.0679 23 H6 -0.4302 1.2642 1.4589 H 1 <0> 0.0737 24 H7 2.4434 1.3499 -0.6051 H 1 <0> 0.0992 25 H8 3.8098 0.6944 -1.5437 H 1 <0> 0.0843 26 H9 1.9221 2.3887 -2.6458 H 1 <0> 0.4084 27 H10 1.9263 1.0609 -8.2224 H 1 <0> 0.4140 28 H11 1.8883 2.4895 -7.3390 H 1 <0> 0.4270 29 H12 2.7070 -2.2369 -2.6851 H 1 <0> 0.4096 30 H13 -1.8614 -0.6110 0.8636 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC02047325 13 12 0 0 0 SMALL USER_CHARGES 2-amino-3,3,3-trifluoro-propanoic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.0714 2 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1816 3 C2 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4542 4 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.5875 5 C3 1.0180 3.6060 1.4324 C.3 1 <0> 0.4638 6 F1 2.0176 3.0963 2.2680 F 1 <0> -0.1661 7 F2 1.0723 5.0039 1.4394 F 1 <0> -0.1796 8 F3 -0.2342 3.1856 1.8932 F 1 <0> -0.1368 9 H2 2.5920 4.5417 -0.5425 H 1 <0> 0.4306 10 H3 3.2893 3.1803 0.1103 H 1 <0> 0.4432 11 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6661 12 N1 2.5500 3.5248 -0.4999 N.4 1 <0> -0.6189 13 H4 2.6894 3.1439 -1.4431 H 1 <0> 0.4530 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 12 1 5 3 4 2 6 3 11 1 7 5 6 1 8 5 7 1 9 5 8 1 10 9 12 1 11 10 12 1 12 12 13 1 @MOLECULE ZINC08568878 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0587 1.5201 -0.2487 C.3 1 <0> -0.1813 2 C2 -0.0041 0.0109 -0.0032 C.3 1 <0> 0.0539 3 H1 0.5544 -0.1885 0.9113 H 1 <0> 0.0825 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.3374 5 O1 -1.9358 -1.0789 -0.7969 O.2 1 <0> -0.4007 6 C4 -2.1440 -0.3738 1.4411 C.3 1 <0> 0.1030 7 H2 -1.4463 -0.4707 2.2729 H 1 <0> 0.1230 8 C5 -2.8262 1.0011 1.4934 C.3 1 <0> 0.1222 9 N1 -3.8266 1.0627 0.4182 N.pl3 1 <0> -0.7150 10 C6 -4.6790 -0.0138 0.2291 C.2 1 <0> 0.4129 11 C7 -4.3682 -1.2475 0.7836 C.2 1 <0> -0.0866 12 C8 -5.2383 -2.3235 0.5796 C.2 1 <0> 0.5463 13 O2 -4.9940 -3.4227 1.0535 O.2 1 <0> -0.5525 14 N2 -6.3551 -2.1200 -0.1527 N.am 1 <0> -0.6492 15 H3 -6.9724 -2.8521 -0.3074 H 1 <0> 0.4132 16 C9 -6.6164 -0.8901 -0.6736 C.2 1 <0> 0.6329 17 N3 -5.8018 0.1261 -0.4856 N.2 1 <0> -0.5923 18 N4 -7.7571 -0.7054 -1.4133 N.pl3 1 <0> -0.8253 19 N5 -3.1881 -1.4059 1.5449 N.pl3 1 <0> -0.7168 20 O3 0.6433 -0.6278 -1.1055 O.3 1 <0> -0.5493 21 H4 0.9442 1.8900 -0.4622 H 1 <0> 0.0737 22 H5 -0.7105 1.7268 -1.0975 H 1 <0> 0.0680 23 H6 -0.4485 2.0187 0.6388 H 1 <0> 0.0745 24 H7 -3.3159 1.1315 2.4585 H 1 <0> 0.0843 25 H8 -2.0832 1.7854 1.3491 H 1 <0> 0.0993 26 H9 -3.8894 1.8457 -0.1508 H 1 <0> 0.4084 27 H10 -8.3657 -1.4464 -1.5595 H 1 <0> 0.4140 28 H11 -7.9549 0.1663 -1.7901 H 1 <0> 0.4270 29 H12 -3.0689 -2.1759 2.1226 H 1 <0> 0.4096 30 H13 1.5511 -0.3300 -1.2548 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC12495479 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1815 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0549 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0816 4 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.3372 5 O1 0.0659 -0.8661 -2.1894 O.2 1 <0> -0.4012 6 C4 2.2134 -0.5069 -1.2903 C.3 1 <0> 0.1025 7 H2 2.6085 0.3903 -0.8138 H 1 <0> 0.1235 8 C5 2.7439 -1.7543 -0.5687 C.3 1 <0> 0.1256 9 N1 2.2711 -2.9435 -1.2917 N.pl3 1 <0> -0.7156 10 C6 2.3680 -2.9739 -2.6741 C.2 1 <0> 0.4121 11 C7 2.5595 -1.7943 -3.3797 C.2 1 <0> -0.0871 12 C8 2.6516 -1.8434 -4.7746 C.2 1 <0> 0.5466 13 O2 2.8196 -0.8234 -5.4257 O.2 1 <0> -0.5528 14 N2 2.5510 -3.0440 -5.3857 N.am 1 <0> -0.6493 15 H3 2.6114 -3.1017 -6.3521 H 1 <0> 0.4131 16 C9 2.3656 -4.1730 -4.6486 C.2 1 <0> 0.6329 17 N3 2.2779 -4.1334 -3.3362 N.2 1 <0> -0.5920 18 N4 2.2674 -5.3820 -5.2896 N.pl3 1 <0> -0.8252 19 N5 2.6616 -0.5644 -2.6911 N.pl3 1 <0> -0.7170 20 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5492 21 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0740 22 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0689 23 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0730 24 H7 3.8338 -1.7384 -0.5610 H 1 <0> 0.0846 25 H8 2.3693 -1.7736 0.4547 H 1 <0> 0.0983 26 H9 1.8968 -3.6966 -0.8083 H 1 <0> 0.4092 27 H10 2.3301 -5.4248 -6.2566 H 1 <0> 0.4140 28 H11 2.1352 -6.1941 -4.7758 H 1 <0> 0.4271 29 H12 3.0191 0.2231 -3.1303 H 1 <0> 0.4092 30 H13 -1.8531 -0.2245 0.7836 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC05783661 22 21 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxyhexanedioic acid @ATOM 1 C1 -0.5673 -2.0592 1.3038 C.3 1 <0> 0.0673 2 H1 0.4651 -2.4085 1.2921 H 1 <0> 0.1137 3 C2 -0.5881 -0.5293 1.3123 C.3 1 <0> 0.0712 4 H2 0.0044 -0.1625 2.1504 H 1 <0> 0.0908 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0380 6 H3 -0.5904 -0.3709 -0.8362 H 1 <0> 0.0997 7 C4 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4434 8 O1 1.0197 2.1211 0.0037 O.co2 1 <0> -0.6455 9 O2 1.3494 -0.4614 -0.1307 O.3 1 <0> -0.5521 10 O3 -1.9354 -0.0720 1.4450 O.3 1 <0> -0.5124 11 C5 -1.2696 -2.5856 2.5570 C.3 1 <0> 0.0366 12 H4 -0.7022 -2.2944 3.4410 H 1 <0> 0.0992 13 C6 -1.3580 -4.0885 2.4894 C.2 1 <0> 0.4516 14 O4 -2.4367 -4.6275 2.4134 O.co2 1 <0> -0.6380 15 O5 -2.5857 -2.0341 2.6328 O.3 1 <0> -0.5363 16 O6 -1.2455 -2.5384 0.1409 O.3 1 <0> -0.5448 17 H5 1.9350 -0.1721 0.5823 H 1 <0> 0.3670 18 H6 -2.5210 -0.3613 0.7320 H 1 <0> 0.3568 19 H7 -3.1481 -2.2531 1.8772 H 1 <0> 0.3594 20 H8 -2.1715 -2.2652 0.0851 H 1 <0> 0.3567 21 O7 -1.1898 2.1580 0.0194 O.co2 1 <0> -0.7523 22 O8 -0.2383 -4.8284 2.5138 O.co2 1 <0> -0.7699 @BOND 1 1 2 1 2 1 3 1 3 1 11 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 10 1 8 5 6 1 9 5 7 1 10 5 9 1 11 7 8 2 12 7 21 1 13 9 17 1 14 10 18 1 15 11 12 1 16 11 13 1 17 11 15 1 18 13 14 2 19 13 22 1 20 15 19 1 21 16 20 1 @MOLECULE ZINC00967794 26 27 0 0 0 SMALL USER_CHARGES 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene @ATOM 1 C1 -2.7014 1.2064 0.0380 C.3 1 <0> -0.1167 2 C2 -1.3578 1.8888 0.0274 C.2 1 <0> -0.1283 3 C3 -0.2631 1.1699 0.0058 C.2 1 <0> -0.1635 4 C4 1.0901 1.8377 -0.0114 C.3 1 <0> -0.0658 5 C5 1.0859 2.9763 1.0210 C.3 1 <0> -0.1432 6 H1 1.6121 2.7770 1.9545 H 1 <0> 0.1064 7 C6 -0.2007 3.8214 1.0528 C.3 1 <0> -0.1425 8 H2 -0.5514 4.1920 2.0160 H 1 <0> 0.1064 9 C7 -1.2824 3.3959 0.0471 C.3 1 <0> -0.0636 10 C8 1.0912 4.4073 0.4794 C.3 1 <0> -0.1178 11 C9 1.8113 5.4727 1.3084 C.3 1 <0> -0.1165 12 C10 1.1718 4.5870 -1.0378 C.3 1 <0> -0.1266 13 H3 -2.5601 0.1257 0.0252 H 1 <0> 0.0602 14 H4 -3.2463 1.4910 0.9381 H 1 <0> 0.0647 15 H5 -3.2695 1.5090 -0.8416 H 1 <0> 0.0647 16 H6 -0.3294 0.0920 -0.0042 H 1 <0> 0.1086 17 H7 1.8602 1.1112 0.2478 H 1 <0> 0.0714 18 H8 1.2852 2.2440 -1.0039 H 1 <0> 0.0791 19 H9 -2.2454 3.8078 0.3491 H 1 <0> 0.0723 20 H10 -1.0230 3.7619 -0.9463 H 1 <0> 0.0845 21 H11 2.7043 5.8034 0.7780 H 1 <0> 0.0610 22 H12 1.1464 6.3220 1.4652 H 1 <0> 0.0597 23 H13 2.0964 5.0516 2.2725 H 1 <0> 0.0564 24 H14 0.4127 3.9693 -1.5177 H 1 <0> 0.0665 25 H15 1.0007 5.6337 -1.2893 H 1 <0> 0.0612 26 H16 2.1594 4.2861 -1.3874 H 1 <0> 0.0615 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 10 1 14 5 7 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 19 1 19 9 20 1 20 10 11 1 21 10 12 1 22 11 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC19911753 28 27 0 0 0 SMALL USER_CHARGES N-(3-aminopropyl)propane-1,3-diamine @ATOM 1 C1 -2.2069 0.9381 -1.0756 C.3 1 <0> -0.1502 2 C2 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0015 3 N1 -0.0116 1.0048 0.0076 N.4 1 <0> -0.6877 4 C3 -3.0234 1.4818 -2.2498 C.3 1 <0> 0.0490 5 N2 -4.3785 0.9164 -2.2074 N.3 1 <0> -0.6734 6 C4 -5.1931 1.4174 -3.3225 C.3 1 <0> 0.0478 7 C5 -6.5943 0.8078 -3.2447 C.3 1 <0> -0.1503 8 C6 -7.4426 1.3296 -4.4061 C.3 1 <0> -0.0014 9 N3 -8.7879 0.7443 -4.3314 N.4 1 <0> -0.6877 10 H1 -2.1492 -0.1582 -1.1456 H 1 <0> 0.0871 11 H2 -2.6924 1.2201 -0.1297 H 1 <0> 0.0969 12 H3 -0.3100 1.2449 -2.0657 H 1 <0> 0.1280 13 H4 -0.8532 2.6232 -1.0498 H 1 <0> 0.1299 14 H5 1.0032 1.4281 -0.0242 H 1 <0> 0.4643 15 H6 0.0461 -0.0915 -0.0624 H 1 <0> 0.4572 16 H7 -3.0811 2.5781 -2.1798 H 1 <0> 0.0862 17 H8 -2.5379 1.1999 -3.1957 H 1 <0> 0.0463 18 H9 -4.3207 -0.1798 -2.2775 H 1 <0> 0.3473 19 H10 -5.2660 2.5132 -3.2599 H 1 <0> 0.0859 20 H11 -4.7228 1.1351 -4.2760 H 1 <0> 0.0464 21 H12 -6.5214 -0.2880 -3.3072 H 1 <0> 0.0871 22 H13 -7.0646 1.0902 -2.2912 H 1 <0> 0.0969 23 H14 -7.5155 2.4254 -4.3436 H 1 <0> 0.1299 24 H15 -6.9723 1.0472 -5.3595 H 1 <0> 0.1280 25 H16 -9.3978 1.1194 -5.1664 H 1 <0> 0.4643 26 H17 -9.2582 1.0267 -3.3779 H 1 <0> 0.4583 27 H18 -0.4971 1.2868 0.9535 H 1 <0> 0.4583 28 H19 -8.7150 -0.3515 -4.3939 H 1 <0> 0.4571 @BOND 1 1 2 1 2 1 4 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 27 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 6 7 1 17 6 19 1 18 6 20 1 19 7 8 1 20 7 21 1 21 7 22 1 22 8 9 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 28 1 @MOLECULE ZINC02584391 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1021 2 N1 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.5217 3 C2 -0.9295 2.8954 -1.5049 C.2 1 <0> 0.4086 4 C3 -1.6367 2.9121 -2.7002 C.2 1 <0> -0.2343 5 C4 -1.9856 4.1475 -3.2666 C.2 1 <0> 0.5769 6 O1 -2.6072 4.2003 -4.3158 O.2 1 <0> -0.5868 7 N2 -1.6177 5.2776 -2.6232 N.am 1 <0> -0.6563 8 H1 -1.8477 6.1432 -2.9956 H 1 <0> 0.4081 9 C5 -0.9263 5.2039 -1.4548 C.2 1 <0> 0.6290 10 O2 -0.5697 6.3458 -0.8294 O.3 1 <0> -0.6619 11 N3 -0.5958 4.0520 -0.9189 N.2 1 <0> -0.6108 12 N4 -1.8410 1.5817 -3.0716 N.am 1 <0> -0.6029 13 C6 -1.2715 0.7984 -2.1342 C.2 1 <0> 0.6748 14 O3 -1.2587 -0.4184 -2.1480 O.2 1 <0> -0.5852 15 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0872 16 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0731 17 H4 -0.5229 1.4373 0.9048 H 1 <0> 0.0731 18 H5 -2.3069 1.2755 -3.8654 H 1 <0> 0.4270 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 13 am 6 2 3 1 7 3 4 2 8 3 11 1 9 4 12 1 10 4 5 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 1 15 9 10 1 16 9 11 2 17 12 18 1 18 12 13 am 19 13 14 2 @MOLECULE ZINC00389854 17 16 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-3-methyl-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1382 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1148 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1463 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> 0.0652 5 H1 0.1037 -0.0125 2.4560 H 1 <0> 0.0955 6 C5 -0.7607 1.4538 3.7432 C.2 1 <0> 0.4402 7 O1 -0.2835 2.2285 4.5382 O.co2 1 <0> -0.6342 8 O2 1.3129 1.6596 2.5573 O.3 1 <0> -0.5607 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0493 10 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0553 11 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0459 12 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.0820 13 H6 -1.2768 3.4701 0.3922 H 1 <0> 0.0497 14 H7 -1.2598 3.4606 2.1720 H 1 <0> 0.0602 15 H8 0.2730 3.4864 1.2675 H 1 <0> 0.0507 16 H9 1.3072 2.6255 2.6034 H 1 <0> 0.3682 17 O3 -1.9784 0.9330 3.9616 O.co2 1 <0> -0.7680 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 17 1 16 8 16 1 @MOLECULE ZINC01532781 24 23 0 0 0 SMALL USER_CHARGES trimethyl-(2-sulfooxyethyl)ammonium @ATOM 1 C1 -1.6551 4.8487 0.6975 C.3 1 <0> -0.0585 2 N1 -0.4290 5.4579 0.1652 N.4 1 <0> -0.2694 3 C2 -0.6508 6.8935 -0.0537 C.3 1 <0> -0.0424 4 C3 -0.0770 4.8170 -1.1089 C.3 1 <0> -0.0468 5 C4 0.6669 5.2726 1.1257 C.3 1 <0> -0.0006 6 C5 0.8062 3.7861 1.4599 C.3 1 <0> 0.0532 7 O1 1.2385 3.0752 0.2982 O.3 1 <0> -0.7898 8 S1 1.4114 1.5789 0.5167 S.o2 1 <0> 2.7612 9 O2 1.9743 1.4199 1.8117 O.2 1 <0> -1.0770 10 O3 2.0349 1.0670 -0.6531 O.2 1 <0> -1.0434 11 H1 -1.9163 5.3243 1.6429 H 1 <0> 0.1202 12 H2 -2.4682 4.9861 -0.0152 H 1 <0> 0.1223 13 H3 -1.4905 3.7835 0.8600 H 1 <0> 0.1319 14 H4 0.2590 7.3456 -0.4488 H 1 <0> 0.1185 15 H5 -1.4639 7.0310 -0.7665 H 1 <0> 0.1189 16 H6 -0.9119 7.3691 0.8916 H 1 <0> 0.1173 17 H7 -0.1042 3.7338 -0.9904 H 1 <0> 0.1414 18 H8 -0.7912 5.1166 -1.8759 H 1 <0> 0.1111 19 H9 0.9256 5.1249 -1.4058 H 1 <0> 0.1204 20 H10 0.4501 5.8310 2.0364 H 1 <0> 0.1409 21 H11 1.5975 5.6358 0.6897 H 1 <0> 0.1380 22 H12 -0.1573 3.3955 1.7874 H 1 <0> 0.0987 23 H13 1.5392 3.6600 2.2568 H 1 <0> 0.1276 24 O4 0.0184 0.9680 0.5699 O.3 1 <0> -1.0936 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 17 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 1 21 8 9 2 22 8 10 2 23 8 24 1 @MOLECULE ZINC00389853 17 16 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-3-methyl-butanoic acid @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1383 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1097 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1510 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0645 5 H1 -0.7436 2.6691 1.2728 H 1 <0> 0.0952 6 C5 -2.1427 1.0576 1.2775 C.2 1 <0> 0.4387 7 O1 -2.4935 0.2808 2.1339 O.co2 1 <0> -0.6350 8 O2 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5616 9 H2 1.4079 2.7053 0.0031 H 1 <0> 0.0490 10 H3 1.9499 1.2543 0.8802 H 1 <0> 0.0541 11 H4 1.9329 1.2639 -0.8996 H 1 <0> 0.0451 12 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0607 13 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.0449 14 H7 -0.2425 1.2411 -2.1283 H 1 <0> 0.0334 15 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0981 16 H9 0.0142 0.1421 2.4850 H 1 <0> 0.3691 17 O3 -3.0121 1.4560 0.3357 O.co2 1 <0> -0.7571 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 17 1 16 8 16 1 @MOLECULE ZINC05368587 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0984 1.1094 0.8257 C.ar 1 <0> -0.1063 2 C2 1.2872 1.8006 0.9061 C.ar 1 <0> -0.1002 3 C3 2.3871 1.3895 0.1649 C.ar 1 <0> 0.0353 4 C4 2.2931 0.2719 -0.6669 C.ar 1 <0> 0.0336 5 C5 1.1056 -0.4265 -0.7534 C.ar 1 <0> -0.0872 6 C6 -0.0036 -0.0120 -0.0057 C.ar 1 <0> -0.0562 7 C7 -1.2696 -0.7516 -0.0937 C.2 1 <0> -0.0806 8 C8 -2.4467 -0.0983 0.0507 C.2 1 <0> -0.1661 9 C9 -2.4690 1.3109 0.1064 C.2 1 <0> -0.0258 10 C10 -3.6322 1.9619 0.3652 C.2 1 <0> -0.2385 11 C11 -4.8422 1.2346 0.4696 C.2 1 <0> 0.5538 12 O1 -4.8240 0.0171 0.4542 O.2 1 <0> -0.5430 13 N1 -6.0142 1.8897 0.5861 N.am 1 <0> -0.6096 14 C12 -6.0671 3.3542 0.4799 C.3 1 <0> 0.1037 15 C13 -7.1008 3.7343 -0.5848 C.3 1 <0> -0.1370 16 C14 -8.4418 3.0800 -0.2447 C.3 1 <0> -0.1217 17 C15 -8.2837 1.5578 -0.2468 C.3 1 <0> -0.1360 18 C16 -7.2642 1.1525 0.8157 C.3 1 <0> 0.1094 19 O2 3.4994 0.0815 -1.2776 O.3 1 <0> -0.3077 20 C17 4.2061 1.3269 -1.1282 C.3 1 <0> 0.2126 21 O3 3.6509 1.8945 0.0727 O.3 1 <0> -0.3071 22 H1 -0.7533 1.4300 1.4073 H 1 <0> 0.1464 23 H2 1.3641 2.6659 1.5479 H 1 <0> 0.1393 24 H3 1.0322 -1.2911 -1.3964 H 1 <0> 0.1399 25 H4 -1.2616 -1.8165 -0.2736 H 1 <0> 0.1324 26 H5 -3.3686 -0.6562 0.1231 H 1 <0> 0.1891 27 H6 -1.5608 1.8722 -0.0568 H 1 <0> 0.1357 28 H7 -3.6342 3.0345 0.4915 H 1 <0> 0.1321 29 H8 -6.3581 3.7799 1.4402 H 1 <0> 0.0707 30 H9 -5.0876 3.7351 0.1907 H 1 <0> 0.0891 31 H10 -7.2196 4.8176 -0.6062 H 1 <0> 0.0769 32 H11 -6.7630 3.3856 -1.5608 H 1 <0> 0.0676 33 H12 -8.7670 3.4100 0.7419 H 1 <0> 0.0651 34 H13 -9.1855 3.3688 -0.9874 H 1 <0> 0.0666 35 H14 -9.2444 1.0920 -0.0275 H 1 <0> 0.0761 36 H15 -7.9348 1.2296 -1.2258 H 1 <0> 0.0664 37 H16 -7.0744 0.0813 0.7481 H 1 <0> 0.0941 38 H17 -7.6551 1.3948 1.8040 H 1 <0> 0.0670 39 H18 5.2748 1.1487 -1.0088 H 1 <0> 0.1341 40 H19 4.0186 1.9783 -1.9818 H 1 <0> 0.0864 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 21 1 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 2 22 11 13 am 23 13 18 1 24 13 14 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 31 1 30 15 32 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 20 1 40 20 21 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC03869559 25 24 0 0 0 SMALL USER_CHARGES 3,6-diaminohexanoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1705 2 C2 0.0111 1.0724 2.5063 C.3 1 <0> -0.1457 3 C3 -0.7050 1.5658 3.7651 C.3 1 <0> 0.0563 4 H1 -0.7983 2.6512 3.7282 H 1 <0> 0.1423 5 C4 0.1025 1.1652 5.0014 C.3 1 <0> -0.1894 6 C5 -0.5367 1.7555 6.2319 C.2 1 <0> 0.4475 7 O1 -1.5355 2.4277 6.1304 O.co2 1 <0> -0.6492 8 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0030 9 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.1048 10 H3 -1.7514 1.2020 1.2746 H 1 <0> 0.0815 11 H4 0.0259 -0.0175 2.5003 H 1 <0> 0.0974 12 H5 1.0337 1.4497 2.4986 H 1 <0> 0.1198 13 H6 0.1206 0.0787 5.0871 H 1 <0> 0.0933 14 H7 1.1219 1.5392 4.9065 H 1 <0> 0.1156 15 H8 -1.9824 -0.0451 3.8718 H 1 <0> 0.4263 16 H9 -2.5597 1.3209 4.6246 H 1 <0> 0.4538 17 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1362 18 H11 1.0099 1.4631 0.0003 H 1 <0> 0.1425 19 H12 -0.8068 2.5779 -1.1674 H 1 <0> 0.4401 20 H13 -0.2694 1.2597 -2.0273 H 1 <0> 0.4459 21 O2 0.0037 1.5346 7.4406 O.co2 1 <0> -0.7128 22 N1 -2.0516 0.9696 3.8145 N.4 1 <0> -0.6395 23 H14 -2.5644 1.2228 2.9618 H 1 <0> 0.4161 24 N2 -0.7456 1.5611 -1.1787 N.4 1 <0> -0.6487 25 H15 -1.6942 1.1683 -1.1693 H 1 <0> 0.4393 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 22 1 11 5 6 1 12 5 13 1 13 5 14 1 14 6 7 2 15 6 21 1 16 8 17 1 17 8 18 1 18 8 24 1 19 15 22 1 20 16 22 1 21 19 24 1 22 20 24 1 23 22 23 1 24 24 25 1 @MOLECULE ZINC01531621 26 26 0 0 0 SMALL USER_CHARGES 3-isopropyl-6-methylene-cyclohexene @ATOM 1 C1 -5.8087 3.2239 -1.7121 C.3 1 <0> -0.1509 2 C2 -4.4620 3.9124 -1.4813 C.3 1 <0> -0.0894 3 H1 -3.9053 3.9446 -2.4179 H 1 <0> 0.0705 4 C3 -4.6976 5.3381 -0.9787 C.3 1 <0> -0.1519 5 C4 -3.6612 3.1298 -0.4386 C.3 1 <0> -0.0556 6 H2 -4.2295 3.0884 0.4906 H 1 <0> 0.0814 7 C5 -3.4306 1.7080 -0.9482 C.3 1 <0> -0.1128 8 C6 -2.4894 0.9758 0.0192 C.3 1 <0> -0.0879 9 C7 -1.1722 1.7245 0.0170 C.2 1 <0> -0.0969 10 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1846 11 C9 -1.2222 3.1990 0.0315 C.2 1 <0> -0.1319 12 C10 -2.3613 3.8340 -0.1874 C.2 1 <0> -0.1360 13 H3 -6.3655 3.1917 -0.7755 H 1 <0> 0.0548 14 H4 -6.3792 3.7814 -2.4549 H 1 <0> 0.0550 15 H5 -5.6409 2.2082 -2.0701 H 1 <0> 0.0578 16 H6 -3.7381 5.8286 -0.8144 H 1 <0> 0.0572 17 H7 -5.2681 5.8956 -1.7216 H 1 <0> 0.0550 18 H8 -5.2543 5.3059 -0.0422 H 1 <0> 0.0550 19 H9 -2.9783 1.7448 -1.9392 H 1 <0> 0.0656 20 H10 -4.3829 1.1803 -0.9999 H 1 <0> 0.0709 21 H11 -2.3343 -0.0489 -0.3184 H 1 <0> 0.0722 22 H12 -2.9149 0.9765 1.0227 H 1 <0> 0.0749 23 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.1013 24 H14 0.9153 1.6285 0.0021 H 1 <0> 0.0996 25 H15 -0.3205 3.7634 0.2179 H 1 <0> 0.1144 26 H16 -2.3558 4.9140 -0.1803 H 1 <0> 0.1122 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 4 16 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 12 1 13 5 7 1 14 7 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 2 21 9 11 1 22 10 23 1 23 10 24 1 24 11 12 2 25 11 25 1 26 12 26 1 @MOLECULE ZINC30726969 39 40 0 0 0 SMALL USER_CHARGES (1S,5Z,9R)-6,10,10-trimethyl-2-methylene-bicyclo[7.2.0]undec-5-ene @ATOM 1 C1 1.3522 3.6140 0.0498 C.3 1 <0> -0.1131 2 C2 1.2114 2.1142 0.0103 C.2 1 <0> -0.1328 3 C3 -0.0007 1.5118 -0.0000 C.2 1 <0> -0.1666 4 C4 0.0337 -0.0127 -0.0030 C.3 1 <0> -0.1094 5 C5 -0.7650 -0.5082 1.2108 C.3 1 <0> -0.0797 6 C6 0.1322 -0.9328 2.3371 C.2 1 <0> -0.1172 7 C7 -0.0863 -2.0764 2.9376 C.2 1 <0> -0.2159 8 C8 1.2749 -0.0710 2.7869 C.3 1 <0> -0.0709 9 H1 0.7549 0.8983 2.7980 H 1 <0> 0.0923 10 C9 1.9923 -0.5575 4.0417 C.3 1 <0> -0.1316 11 C10 3.2874 -0.7279 3.2440 C.3 1 <0> -0.0546 12 C11 2.5612 -0.3276 1.9636 C.3 1 <0> -0.0778 13 H2 2.6144 -1.0036 1.0975 H 1 <0> 0.0878 14 C12 3.0316 0.9556 1.3199 C.3 1 <0> -0.1172 15 C13 2.3960 1.2169 -0.0187 C.3 1 <0> -0.1056 16 C14 4.3778 0.2652 3.6509 C.3 1 <0> -0.1375 17 C15 3.7923 -2.1720 3.2209 C.3 1 <0> -0.1364 18 H3 0.3539 4.0757 0.0664 H 1 <0> 0.0602 19 H4 1.8989 3.9545 -0.8419 H 1 <0> 0.0645 20 H5 1.9065 3.9065 0.9538 H 1 <0> 0.0647 21 H6 -0.9172 2.1201 -0.0055 H 1 <0> 0.1184 22 H7 -0.4177 -0.3878 -0.9333 H 1 <0> 0.0681 23 H8 1.0767 -0.3561 0.0629 H 1 <0> 0.0997 24 H9 -1.4164 0.2996 1.5756 H 1 <0> 0.0708 25 H10 -1.3806 -1.3713 0.9172 H 1 <0> 0.0658 26 H11 0.5651 -2.3970 3.7640 H 1 <0> 0.1075 27 H12 -0.9212 -2.7161 2.6155 H 1 <0> 0.0941 28 H13 1.9587 0.2280 4.8110 H 1 <0> 0.0715 29 H14 1.4956 -1.4630 4.4203 H 1 <0> 0.0859 30 H15 2.7872 1.8052 1.9745 H 1 <0> 0.0600 31 H16 4.1201 0.9117 1.1672 H 1 <0> 0.0631 32 H17 2.1039 0.2370 -0.4243 H 1 <0> 0.0843 33 H18 3.1759 1.6597 -0.6556 H 1 <0> 0.0626 34 H19 5.2780 0.0907 3.0432 H 1 <0> 0.0566 35 H20 4.6211 0.1271 4.7147 H 1 <0> 0.0563 36 H21 4.0183 1.2918 3.4873 H 1 <0> 0.0606 37 H22 4.7214 -2.2262 2.6345 H 1 <0> 0.0562 38 H23 3.0306 -2.8194 2.7619 H 1 <0> 0.0578 39 H24 3.9879 -2.5085 4.2497 H 1 <0> 0.0574 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 2 16 6 8 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 12 1 21 8 10 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 16 1 27 11 17 1 28 12 13 1 29 12 14 1 30 14 15 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE ZINC00134310 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -4.9164 3.0191 4.0825 C.ar 1 <0> -0.0165 2 C2 -4.7022 1.6627 3.9324 C.ar 1 <0> -0.1459 3 C3 -4.1789 1.1713 2.7452 C.ar 1 <0> 0.1817 4 C4 -3.8671 2.0447 1.7134 C.ar 1 <0> -0.1863 5 C5 -4.0881 3.3997 1.8664 C.ar 1 <0> -0.0122 6 C6 -4.6097 3.8869 3.0506 C.ar 1 <0> -0.0801 7 N1 -4.8406 5.3397 3.2138 N.pl3 1 <0> 0.0331 8 O1 -5.3005 5.7699 4.2564 O.2 1 <0> -0.1618 9 O2 -4.5708 6.1050 2.3056 O.3 1 <0> -0.1624 10 O3 -3.9669 -0.1626 2.5954 O.3 1 <0> -0.2848 11 C7 -3.4258 -0.5972 1.3463 C.3 1 <0> 0.2234 12 H1 -4.0050 -0.1664 0.5296 H 1 <0> 0.0789 13 C8 -3.4884 -2.1248 1.2665 C.3 1 <0> 0.0624 14 H2 -2.9441 -2.5560 2.1067 H 1 <0> 0.0952 15 C9 -2.8521 -2.5862 -0.0483 C.3 1 <0> 0.0868 16 H3 -3.4267 -2.1956 -0.8882 H 1 <0> 0.0778 17 C10 -1.4159 -2.0586 -0.1207 C.3 1 <0> 0.0862 18 H4 -0.9738 -2.3354 -1.0778 H 1 <0> 0.0902 19 C11 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1091 20 H5 -1.9863 -0.1020 -0.8213 H 1 <0> 0.0887 21 O4 -2.0656 -0.1715 1.2422 O.3 1 <0> -0.3684 22 C12 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0884 23 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5687 24 O6 -0.6461 -2.6224 0.9431 O.3 1 <0> -0.5455 25 O7 -2.8418 -4.0142 -0.0991 O.3 1 <0> -0.5521 26 O8 -4.8519 -2.5499 1.3122 O.3 1 <0> -0.5563 27 H6 -5.3241 3.4021 5.0063 H 1 <0> 0.1626 28 H7 -4.9423 0.9852 4.7386 H 1 <0> 0.1572 29 H8 -3.4558 1.6651 0.7897 H 1 <0> 0.1512 30 H9 -3.8497 4.0796 1.0618 H 1 <0> 0.1580 31 H10 0.5123 -0.3556 -0.8948 H 1 <0> 0.0690 32 H11 0.5293 -0.3651 0.8851 H 1 <0> 0.0707 33 H12 0.8606 1.8301 0.0037 H 1 <0> 0.3874 34 H13 -0.5923 -3.5877 0.9209 H 1 <0> 0.3911 35 H14 -3.7202 -4.4158 -0.0515 H 1 <0> 0.3972 36 H15 -5.3190 -2.2872 2.1172 H 1 <0> 0.3947 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC03869571 45 47 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[5-(1-methyl-5-oxo-pyrrolidin-2-yl)-1-pyridyl]-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.2243 2.0855 1.1753 C.3 1 <0> 0.0902 2 N1 1.3515 2.0293 0.0001 N.am 1 <0> -0.6219 3 C2 -0.0184 1.5028 0.0103 C.3 1 <0> 0.1763 4 H1 -0.5561 1.8674 0.8855 H 1 <0> 0.1173 5 C3 -0.6744 2.0356 -1.2828 C.3 1 <0> -0.1253 6 C4 0.5560 2.2552 -2.1932 C.3 1 <0> -0.1626 7 C5 1.7023 2.4538 -1.2262 C.2 1 <0> 0.5136 8 O1 2.7810 2.9268 -1.5153 O.2 1 <0> -0.5078 9 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1134 10 C7 0.9360 -0.6894 -0.7604 C.ar 1 <0> 0.0076 11 C8 0.9203 -2.0753 -0.7338 C.ar 1 <0> -0.1229 12 C9 -0.0258 -2.7235 0.0379 C.ar 1 <0> 0.1836 13 N2 -0.9020 -2.0391 0.7466 N.ar 1 <0> -0.3210 14 C10 -0.9132 -0.7203 0.7495 C.ar 1 <0> 0.1250 15 C11 -1.8895 -2.7625 1.5515 C.3 1 <0> 0.2594 16 H2 -2.7671 -2.1338 1.7016 H 1 <0> 0.1319 17 C12 -1.2787 -3.1193 2.9092 C.3 1 <0> 0.0842 18 H3 -1.0269 -2.2052 3.4469 H 1 <0> 0.0776 19 C13 -2.2956 -3.9275 3.7212 C.3 1 <0> 0.0842 20 H4 -3.1765 -3.3154 3.9148 H 1 <0> 0.0820 21 C14 -2.7004 -5.1694 2.9211 C.3 1 <0> 0.0635 22 H5 -3.4652 -5.7214 3.4675 H 1 <0> 0.0848 23 C15 -3.2563 -4.7332 1.5630 C.3 1 <0> 0.0244 24 H6 -4.1518 -4.1303 1.7135 H 1 <0> 0.0809 25 O2 -2.2720 -3.9605 0.8729 O.3 1 <0> -0.3349 26 C16 -3.6019 -5.9518 0.7465 C.2 1 <0> 0.4723 27 O3 -2.9973 -6.1874 -0.2727 O.co2 1 <0> -0.5986 28 O4 -1.5571 -6.0037 2.7235 O.3 1 <0> -0.5364 29 O5 -1.7097 -4.3279 4.9615 O.3 1 <0> -0.5516 30 O6 -0.0978 -3.8992 2.7115 O.3 1 <0> -0.5331 31 H7 2.7994 1.1622 1.2453 H 1 <0> 0.0583 32 H8 2.9053 2.9315 1.0821 H 1 <0> 0.0845 33 H9 1.6177 2.2047 2.0730 H 1 <0> 0.0762 34 H10 -1.3496 1.2950 -1.7114 H 1 <0> 0.0991 35 H11 -1.1952 2.9751 -1.0975 H 1 <0> 0.1039 36 H12 0.4199 3.1429 -2.8109 H 1 <0> 0.1154 37 H13 0.7316 1.3798 -2.8184 H 1 <0> 0.1082 38 H14 1.6607 -0.1561 -1.3576 H 1 <0> 0.1637 39 H15 1.6352 -2.6415 -1.3123 H 1 <0> 0.1865 40 H16 -0.0477 -3.8031 0.0603 H 1 <0> 0.2170 41 H17 -1.6464 -0.1940 1.3427 H 1 <0> 0.2033 42 H18 -1.7397 -6.8081 2.2187 H 1 <0> 0.3882 43 H19 -2.2981 -4.8497 5.5242 H 1 <0> 0.3959 44 H20 0.3424 -4.1614 3.5317 H 1 <0> 0.4008 45 O7 -4.5813 -6.7754 1.1516 O.co2 1 <0> -0.7303 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 13 15 1 27 14 41 1 28 15 16 1 29 15 25 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 30 1 34 19 20 1 35 19 21 1 36 19 29 1 37 21 22 1 38 21 23 1 39 21 28 1 40 23 24 1 41 23 25 1 42 23 26 1 43 26 27 2 44 26 45 1 45 28 42 1 46 29 43 1 47 30 44 1 @MOLECULE ZINC00134312 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.2542 0.0610 -6.0154 C.ar 1 <0> -0.1499 2 C2 -0.7283 -0.3871 -4.8175 C.ar 1 <0> -0.0272 3 C3 -1.1907 0.1293 -3.6228 C.ar 1 <0> -0.1910 4 C4 -2.1840 1.0981 -3.6252 C.ar 1 <0> 0.1957 5 C5 -2.7139 1.5417 -4.8279 C.ar 1 <0> -0.0771 6 C6 -2.2440 1.0261 -6.0205 C.ar 1 <0> -0.0243 7 N1 -3.7776 2.5709 -4.8339 N.pl3 1 <0> 0.0358 8 O1 -4.2425 2.9601 -5.8903 O.2 1 <0> -0.1732 9 O2 -4.1879 3.0287 -3.7825 O.3 1 <0> -0.1416 10 O3 -2.6410 1.6074 -2.4510 O.3 1 <0> -0.2641 11 C7 -2.0537 1.0996 -1.2514 C.3 1 <0> 0.2225 12 H1 -2.0656 0.0099 -1.2738 H 1 <0> 0.0774 13 C8 -2.8527 1.5941 -0.0427 C.3 1 <0> 0.0646 14 H2 -2.8763 2.6838 -0.0417 H 1 <0> 0.0974 15 C9 -2.1827 1.0953 1.2412 C.3 1 <0> 0.0873 16 H3 -2.2042 0.0058 1.2642 H 1 <0> 0.0764 17 C10 -0.7297 1.5798 1.2672 C.3 1 <0> 0.0863 18 H4 -0.2293 1.1832 2.1506 H 1 <0> 0.0892 19 C11 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1093 20 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0876 21 O4 -0.7043 1.5594 -1.1494 O.3 1 <0> -0.3687 22 C12 1.4226 1.6156 -0.0028 C.3 1 <0> 0.0886 23 O5 2.1265 1.0616 -1.1162 O.3 1 <0> -0.5693 24 O6 -0.7032 3.0081 1.3027 O.3 1 <0> -0.5450 25 O7 -2.8790 1.6113 2.3774 O.3 1 <0> -0.5521 26 O8 -4.1871 1.0876 -0.1128 O.3 1 <0> -0.5577 27 H6 -0.8914 -0.3440 -6.9485 H 1 <0> 0.1508 28 H7 0.0448 -1.1411 -4.8161 H 1 <0> 0.1476 29 H8 -0.7797 -0.2209 -2.6875 H 1 <0> 0.1507 30 H9 -2.6531 1.3744 -6.9574 H 1 <0> 0.1611 31 H10 1.4081 2.7023 -0.0864 H 1 <0> 0.0710 32 H11 1.9227 1.3290 0.9223 H 1 <0> 0.0687 33 H12 3.0453 1.3546 -1.1860 H 1 <0> 0.3865 34 H13 -1.1407 3.3905 2.0756 H 1 <0> 0.3913 35 H14 -3.8070 1.3436 2.4249 H 1 <0> 0.3974 36 H15 -4.6719 1.3644 -0.9024 H 1 <0> 0.3983 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC03869572 45 47 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[5-(1-methyl-5-oxo-pyrrolidin-2-yl)-1-pyridyl]-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.3626 7.2427 -4.7748 C.3 1 <0> 0.0895 2 N1 0.2790 5.8549 -5.2368 N.am 1 <0> -0.6226 3 C2 0.9810 4.7294 -4.6089 C.3 1 <0> 0.1756 4 H1 2.0090 5.0081 -4.3771 H 1 <0> 0.1175 5 C3 0.9582 3.5921 -5.6540 C.3 1 <0> -0.1243 6 C4 -0.2940 3.9536 -6.4861 C.3 1 <0> -0.1616 7 C5 -0.4505 5.4457 -6.2916 C.2 1 <0> 0.5130 8 O1 -1.1334 6.1688 -6.9857 O.2 1 <0> -0.5073 9 C6 0.2625 4.3004 -3.3556 C.ar 1 <0> -0.1142 10 C7 -1.1231 4.3120 -3.3017 C.ar 1 <0> 0.0079 11 C8 -1.7412 3.9091 -2.1281 C.ar 1 <0> -0.1229 12 C9 -0.9614 3.5119 -1.0582 C.ar 1 <0> 0.1834 13 N2 0.3543 3.5136 -1.1452 N.ar 1 <0> -0.3211 14 C10 0.9762 3.8952 -2.2438 C.ar 1 <0> 0.1253 15 C11 1.1462 3.0862 0.0109 C.3 1 <0> 0.2592 16 H2 2.1349 3.5426 -0.0370 H 1 <0> 0.1315 17 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0843 18 H3 1.8238 1.2528 -0.8984 H 1 <0> 0.0783 19 C13 2.0644 1.1167 1.2403 C.3 1 <0> 0.0842 20 H4 3.0711 1.5334 1.2087 H 1 <0> 0.0822 21 C14 1.3385 1.6246 2.4915 C.3 1 <0> 0.0637 22 H5 1.9142 1.3608 3.3786 H 1 <0> 0.0846 23 C15 1.1963 3.1467 2.4079 C.3 1 <0> 0.0244 24 H6 2.1856 3.6040 2.3914 H 1 <0> 0.0807 25 O2 0.4913 3.4930 1.2141 O.3 1 <0> -0.3352 26 C16 0.4314 3.6465 3.6062 C.2 1 <0> 0.4721 27 O3 -0.6534 4.1583 3.4601 O.co2 1 <0> -0.5988 28 O4 0.0425 1.0275 2.5682 O.3 1 <0> -0.5364 29 O5 2.1367 -0.3101 1.2733 O.3 1 <0> -0.5513 30 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5332 31 H7 1.1888 7.7442 -5.2788 H 1 <0> 0.0665 32 H8 -0.5697 7.7587 -5.0040 H 1 <0> 0.0827 33 H9 0.5310 7.2576 -3.6980 H 1 <0> 0.0723 34 H10 1.8561 3.6118 -6.2717 H 1 <0> 0.1034 35 H11 0.8401 2.6216 -5.1720 H 1 <0> 0.0978 36 H12 -0.1328 3.7210 -7.5387 H 1 <0> 0.1151 37 H13 -1.1691 3.4257 -6.1074 H 1 <0> 0.1078 38 H14 -1.7068 4.6278 -4.1538 H 1 <0> 0.1638 39 H15 -2.8184 3.9051 -2.0509 H 1 <0> 0.1866 40 H16 -1.4352 3.1962 -0.1404 H 1 <0> 0.2170 41 H17 2.0557 3.8871 -2.2763 H 1 <0> 0.2035 42 H18 -0.4750 1.3078 3.3354 H 1 <0> 0.3883 43 H19 2.6168 -0.6621 2.0353 H 1 <0> 0.3959 44 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.4008 45 O7 0.9551 3.5233 4.8359 O.co2 1 <0> -0.7302 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 13 15 1 27 14 41 1 28 15 16 1 29 15 25 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 30 1 34 19 20 1 35 19 21 1 36 19 29 1 37 21 22 1 38 21 23 1 39 21 28 1 40 23 24 1 41 23 25 1 42 23 26 1 43 26 27 2 44 26 45 1 45 28 42 1 46 29 43 1 47 30 44 1 @MOLECULE ZINC03869573 45 47 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[5-(1-methyl-5-oxo-pyrrolidin-2-yl)-1-pyridyl]-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 4.8876 4.7784 -5.9506 C.3 1 <0> 0.0865 2 N1 3.6349 4.2052 -6.4488 N.am 1 <0> -0.6186 3 C2 2.3295 4.3786 -5.8009 C.3 1 <0> 0.1670 4 H1 2.1953 5.4160 -5.4945 H 1 <0> 0.1243 5 C3 1.2822 3.9975 -6.8707 C.3 1 <0> -0.1227 6 C4 2.0945 3.0395 -7.7765 C.3 1 <0> -0.1614 7 C5 3.5334 3.4525 -7.5579 C.2 1 <0> 0.5129 8 O1 4.4604 3.1490 -8.2786 O.2 1 <0> -0.5091 9 C6 2.2135 3.4643 -4.6086 C.ar 1 <0> -0.0993 10 C7 2.7539 2.1878 -4.6475 C.ar 1 <0> 0.0076 11 C8 2.6233 1.3816 -3.5273 C.ar 1 <0> -0.1155 12 C9 1.9634 1.8734 -2.4167 C.ar 1 <0> 0.1115 13 N2 1.4619 3.0929 -2.4153 N.ar 1 <0> -0.3495 14 C10 1.5630 3.8855 -3.4645 C.ar 1 <0> 0.1422 15 C11 0.7689 3.5778 -1.2191 C.3 1 <0> 0.2459 16 H2 -0.2692 3.2462 -1.2409 H 1 <0> 0.1792 17 C12 1.4565 3.0211 0.0303 C.3 1 <0> 0.0896 18 H3 1.4632 1.9320 -0.0123 H 1 <0> 0.0798 19 C13 2.8966 3.5402 0.0852 C.3 1 <0> 0.0713 20 H4 3.4501 3.1719 -0.7786 H 1 <0> 0.0622 21 C14 2.8768 5.0717 0.0661 C.3 1 <0> 0.0682 22 H5 3.8992 5.4490 0.0491 H 1 <0> 0.0810 23 C15 2.1344 5.5491 -1.1847 C.3 1 <0> -0.0096 24 H6 2.6681 5.2143 -2.0742 H 1 <0> 0.0642 25 O2 0.8126 5.0058 -1.1890 O.3 1 <0> -0.2916 26 C16 2.0590 7.0542 -1.1806 C.2 1 <0> 0.4688 27 O3 0.9874 7.6052 -1.0912 O.co2 1 <0> -0.5870 28 O4 2.2082 5.5564 1.2324 O.3 1 <0> -0.5304 29 O5 3.5233 3.0851 1.2861 O.3 1 <0> -0.5454 30 O6 0.7495 3.4503 1.1957 O.3 1 <0> -0.5097 31 H7 5.3633 4.0742 -5.2681 H 1 <0> 0.0574 32 H8 5.5545 4.9785 -6.7893 H 1 <0> 0.0860 33 H9 4.6771 5.7092 -5.4238 H 1 <0> 0.0829 34 H10 0.4332 3.4838 -6.4198 H 1 <0> 0.0980 35 H11 0.9545 4.8762 -7.4262 H 1 <0> 0.1070 36 H12 1.8138 3.1731 -8.8212 H 1 <0> 0.1156 37 H13 1.9444 2.0038 -7.4715 H 1 <0> 0.1060 38 H14 3.2648 1.8304 -5.5293 H 1 <0> 0.1677 39 H15 3.0317 0.3818 -3.5225 H 1 <0> 0.1879 40 H16 1.8571 1.2515 -1.5402 H 1 <0> 0.2077 41 H17 1.1359 4.8768 -3.4277 H 1 <0> 0.2140 42 H18 2.1569 6.5207 1.2841 H 1 <0> 0.3908 43 H19 4.4374 3.3830 1.3900 H 1 <0> 0.3947 44 H20 1.1308 3.1336 2.0260 H 1 <0> 0.4023 45 O7 3.1823 7.7827 -1.2764 O.co2 1 <0> -0.7304 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 13 15 1 27 14 41 1 28 15 16 1 29 15 25 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 30 1 34 19 20 1 35 19 21 1 36 19 29 1 37 21 22 1 38 21 23 1 39 21 28 1 40 23 24 1 41 23 25 1 42 23 26 1 43 26 27 2 44 26 45 1 45 28 42 1 46 29 43 1 47 30 44 1 @MOLECULE ZINC03869574 45 47 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxy-6-[5-(1-methyl-5-oxo-pyrrolidin-2-yl)-1-pyridyl]-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -6.9056 2.4324 2.6585 C.3 1 <0> 0.0879 2 N1 -7.2650 3.4397 1.6573 N.am 1 <0> -0.6252 3 C2 -6.2934 4.2243 0.8862 C.3 1 <0> 0.1712 4 H1 -5.8880 5.0297 1.4986 H 1 <0> 0.1156 5 C3 -7.0856 4.8038 -0.3066 C.3 1 <0> -0.1279 6 C4 -8.5259 4.8320 0.2552 C.3 1 <0> -0.1549 7 C5 -8.5269 3.7646 1.3272 C.2 1 <0> 0.5209 8 O1 -9.5215 3.2731 1.8172 O.2 1 <0> -0.5117 9 C6 -5.1812 3.3360 0.3913 C.ar 1 <0> -0.0979 10 C7 -5.4536 2.0506 -0.0520 C.ar 1 <0> 0.0084 11 C8 -4.3991 1.2692 -0.4984 C.ar 1 <0> -0.1173 12 C9 -3.1203 1.7936 -0.4868 C.ar 1 <0> 0.1131 13 N2 -2.8983 3.0205 -0.0581 N.ar 1 <0> -0.3500 14 C10 -3.8762 3.7903 0.3783 C.ar 1 <0> 0.1432 15 C11 -1.5285 3.5402 -0.0609 C.3 1 <0> 0.2458 16 H2 -1.0183 3.2254 0.8494 H 1 <0> 0.1787 17 C12 -0.7789 2.9971 -1.2802 C.3 1 <0> 0.0895 18 H3 -0.7906 1.9074 -1.2594 H 1 <0> 0.0796 19 C13 -1.4656 3.4935 -2.5564 C.3 1 <0> 0.0715 20 H4 -2.4805 3.0983 -2.6006 H 1 <0> 0.0625 21 C14 -1.5122 5.0244 -2.5355 C.3 1 <0> 0.0680 22 H5 -2.0493 5.3845 -3.4129 H 1 <0> 0.0815 23 C15 -2.2335 5.4892 -1.2676 C.3 1 <0> -0.0101 24 H6 -3.2619 5.1280 -1.2814 H 1 <0> 0.0650 25 O2 -1.5605 4.9677 -0.1200 O.3 1 <0> -0.2916 26 C16 -2.2302 6.9951 -1.2110 C.2 1 <0> 0.4690 27 O3 -1.6293 7.5653 -0.3315 O.co2 1 <0> -0.5870 28 O4 -0.1806 5.5429 -2.5446 O.3 1 <0> -0.5306 29 O5 -0.7292 3.0532 -3.6992 O.3 1 <0> -0.5454 30 O6 0.5726 3.4607 -1.2554 O.3 1 <0> -0.5099 31 H7 -6.8215 2.9061 3.6366 H 1 <0> 0.0666 32 H8 -7.6768 1.6628 2.6926 H 1 <0> 0.0848 33 H9 -5.9512 1.9788 2.3912 H 1 <0> 0.0634 34 H10 -6.7426 5.8091 -0.5512 H 1 <0> 0.1127 35 H11 -7.0184 4.1484 -1.1749 H 1 <0> 0.0886 36 H12 -9.2452 4.5882 -0.5266 H 1 <0> 0.1128 37 H13 -8.7498 5.8072 0.6877 H 1 <0> 0.1168 38 H14 -6.4633 1.6673 -0.0493 H 1 <0> 0.1736 39 H15 -4.5746 0.2634 -0.8505 H 1 <0> 0.1886 40 H16 -2.2932 1.1912 -0.8326 H 1 <0> 0.2079 41 H17 -3.6552 4.7887 0.7256 H 1 <0> 0.2142 42 H18 -0.1345 6.5087 -2.5304 H 1 <0> 0.3908 43 H19 -1.1054 3.3381 -4.5432 H 1 <0> 0.3948 44 H20 1.1073 3.1542 -2.0005 H 1 <0> 0.4024 45 O7 -2.8949 7.7031 -2.1377 O.co2 1 <0> -0.7302 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 38 1 21 11 12 ar 22 11 39 1 23 12 13 ar 24 12 40 1 25 13 14 ar 26 13 15 1 27 14 41 1 28 15 16 1 29 15 25 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 30 1 34 19 20 1 35 19 21 1 36 19 29 1 37 21 22 1 38 21 23 1 39 21 28 1 40 23 24 1 41 23 25 1 42 23 26 1 43 26 27 2 44 26 45 1 45 28 42 1 46 29 43 1 47 30 44 1 @MOLECULE ZINC03869576 22 23 0 0 0 SMALL USER_CHARGES 5-(3-pyridyl)pyrrolidin-2-one @ATOM 1 C1 1.1618 2.0376 0.0019 C.ar 1 <0> -0.1699 2 C2 2.3711 1.3591 -0.0132 C.ar 1 <0> -0.0615 3 C3 2.3500 -0.0270 -0.0205 C.ar 1 <0> -0.1572 4 C4 1.1329 -0.6821 -0.0124 C.ar 1 <0> 0.1146 5 N1 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4822 6 C5 -0.0158 1.3146 0.0093 C.ar 1 <0> 0.1019 7 C6 3.6377 -0.8097 -0.0375 C.3 1 <0> 0.1788 8 H1 4.4561 -0.1967 0.3401 H 1 <0> 0.0953 9 C7 3.9499 -1.2942 -1.4707 C.3 1 <0> -0.1251 10 C8 4.5940 -2.6744 -1.2036 C.3 1 <0> -0.1576 11 C9 4.0348 -3.0912 0.1389 C.2 1 <0> 0.5198 12 O1 4.0638 -4.2192 0.5835 O.2 1 <0> -0.5277 13 N2 3.5013 -2.0294 0.7673 N.am 1 <0> -0.7285 14 H2 1.1406 3.1173 0.0075 H 1 <0> 0.1394 15 H3 3.3072 1.8978 -0.0196 H 1 <0> 0.1386 16 H4 1.1078 -1.7618 -0.0176 H 1 <0> 0.1534 17 H5 -0.9618 1.8356 0.0166 H 1 <0> 0.1585 18 H6 3.0358 -1.3970 -2.0555 H 1 <0> 0.0860 19 H7 4.6538 -0.6242 -1.9643 H 1 <0> 0.0965 20 H8 4.3034 -3.3868 -1.9757 H 1 <0> 0.1061 21 H9 5.6794 -2.5861 -1.1562 H 1 <0> 0.1086 22 H10 3.0799 -2.0649 1.6402 H 1 <0> 0.4120 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 1 13 7 13 1 14 7 9 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 13 am 23 13 22 1 @MOLECULE ZINC02379161 22 23 0 0 0 SMALL USER_CHARGES 5-(3-pyridyl)pyrrolidin-2-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1699 2 C2 -0.0167 1.3825 0.0096 C.ar 1 <0> -0.0615 3 C3 1.1934 2.0588 0.0017 C.ar 1 <0> -0.1571 4 C4 2.3701 1.3338 -0.0139 C.ar 1 <0> 0.1146 5 N1 2.3499 0.0154 -0.0207 N.ar 1 <0> -0.4822 6 C5 1.2177 -0.6609 -0.0131 C.ar 1 <0> 0.1019 7 C6 1.2255 3.5654 0.0090 C.3 1 <0> 0.1788 8 H1 0.2814 3.9641 -0.3622 H 1 <0> 0.0953 9 C7 1.5019 4.0874 1.4365 C.3 1 <0> -0.1251 10 C8 2.3708 5.3347 1.1534 C.3 1 <0> -0.1574 11 C9 2.9991 5.0513 -0.1933 C.2 1 <0> 0.5196 12 O1 3.9565 5.6388 -0.6507 O.2 1 <0> -0.5277 13 N2 2.3418 4.0536 -0.8093 N.am 1 <0> -0.7285 14 H2 -0.9217 -0.5635 0.0075 H 1 <0> 0.1394 15 H3 -0.9519 1.9226 0.0170 H 1 <0> 0.1386 16 H4 3.3170 1.8531 -0.0205 H 1 <0> 0.1534 17 H5 1.2409 -1.7407 -0.0191 H 1 <0> 0.1585 18 H6 0.5740 4.3638 1.9372 H 1 <0> 0.0965 19 H7 2.0538 3.3512 2.0209 H 1 <0> 0.0861 20 H8 1.7498 6.2290 1.1040 H 1 <0> 0.1085 21 H9 3.1402 5.4450 1.9176 H 1 <0> 0.1062 22 H10 2.5754 3.7013 -1.6824 H 1 <0> 0.4120 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 1 13 7 13 1 14 7 9 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 13 am 23 13 22 1 @MOLECULE ZINC13527382 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3982 0.0097 C.2 1 <0> -0.1491 2 C2 -1.2407 2.0561 0.0182 C.2 1 <0> 0.3851 3 N1 -2.3735 1.3439 0.0185 N.2 1 <0> -0.5768 4 C3 -2.3488 0.0288 0.0109 C.2 1 <0> 0.6592 5 N2 -1.1769 -0.6646 0.0028 N.am 1 <0> -0.6457 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5804 7 O1 1.0593 -0.6140 -0.0114 O.2 1 <0> -0.5260 8 N3 -3.5340 -0.6619 0.0115 N.pl3 1 <0> -0.8126 9 N4 -0.9703 3.4091 0.0245 N.am 1 <0> -0.6067 10 H1 -1.6328 4.1176 0.0314 H 1 <0> 0.4412 11 C5 0.3646 3.5840 0.0201 C.2 1 <0> 0.6816 12 O2 0.9324 4.6605 0.0237 O.2 1 <0> -0.5480 13 N5 0.9746 2.3823 0.0055 N.am 1 <0> -0.5999 14 H2 1.9322 2.2281 -0.0044 H 1 <0> 0.4407 15 H3 -4.3760 -0.1804 0.0175 H 1 <0> 0.4325 16 H4 -3.5301 -1.6319 0.0059 H 1 <0> 0.4201 17 H5 -1.1884 -1.6345 -0.0024 H 1 <0> 0.4241 @BOND 1 1 6 1 2 1 13 1 3 1 2 2 4 2 3 1 5 2 9 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 17 1 11 6 7 2 12 8 15 1 13 8 16 1 14 9 10 1 15 9 11 am 16 11 12 2 17 11 13 am 18 13 14 1 @MOLECULE ZINC03869579 26 27 0 0 0 SMALL USER_CHARGES 3-hydroxy-1-methyl-5-(3-pyridyl)pyrrolidin-2-one @ATOM 1 C1 -2.0333 0.8051 2.1390 C.3 1 <0> 0.0894 2 N1 -2.3146 1.4020 0.8310 N.am 1 <0> -0.6088 3 C2 -1.3264 2.1228 0.0199 C.3 1 <0> 0.1806 4 H1 -1.1827 3.1317 0.4067 H 1 <0> 0.0983 5 C3 -1.9223 2.1762 -1.4044 C.3 1 <0> -0.1194 6 C4 -3.4375 2.0656 -1.1166 C.3 1 <0> 0.0772 7 H2 -3.9306 1.4760 -1.8895 H 1 <0> 0.0986 8 C5 -3.5108 1.3594 0.2193 C.2 1 <0> 0.4899 9 O1 -4.5043 0.8316 0.6725 O.2 1 <0> -0.5189 10 O2 -4.0261 3.3648 -1.0285 O.3 1 <0> -0.5424 11 C6 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.1564 12 C7 1.1850 2.0698 0.0019 C.ar 1 <0> -0.0595 13 C8 2.3651 1.3426 -0.0133 C.ar 1 <0> -0.1691 14 C9 2.3054 -0.0383 -0.0197 C.ar 1 <0> 0.1031 15 N2 1.1443 -0.6632 -0.0120 N.ar 1 <0> -0.4818 16 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1152 17 H3 -2.2291 1.5374 2.9222 H 1 <0> 0.0610 18 H4 -2.6733 -0.0647 2.2866 H 1 <0> 0.0799 19 H5 -0.9881 0.4986 2.1812 H 1 <0> 0.0730 20 H6 -1.6858 3.1225 -1.8910 H 1 <0> 0.1088 21 H7 -1.5760 1.3343 -2.0039 H 1 <0> 0.0996 22 H8 -4.9762 3.3548 -0.8490 H 1 <0> 0.3913 23 H9 1.2010 3.1496 0.0075 H 1 <0> 0.1392 24 H10 3.3192 1.8487 -0.0193 H 1 <0> 0.1400 25 H11 3.2203 -0.6121 -0.0308 H 1 <0> 0.1590 26 H12 -0.9295 -0.5505 0.0080 H 1 <0> 0.1521 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 11 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 8 1 15 6 10 1 16 8 9 2 17 10 22 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 23 1 22 13 14 ar 23 13 24 1 24 14 15 ar 25 14 25 1 26 15 16 ar 27 16 26 1 @MOLECULE ZINC00134323 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenylsulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.7961 -7.1235 2.1230 C.ar 1 <0> -0.1190 2 C2 2.2728 -6.5632 3.2942 C.ar 1 <0> -0.1039 3 C3 2.1786 -5.2008 3.4979 C.ar 1 <0> -0.0975 4 C4 1.6037 -4.3924 2.5246 C.ar 1 <0> -0.0883 5 C5 1.1202 -4.9598 1.3517 C.ar 1 <0> -0.1121 6 C6 1.2237 -6.3222 1.1520 C.ar 1 <0> -0.1010 7 S1 1.4814 -2.6533 2.7802 S.3 1 <0> -0.0704 8 C7 0.6802 -2.0433 1.2714 C.3 1 <0> 0.0671 9 H1 1.1999 -2.4385 0.3986 H 1 <0> 0.0890 10 C8 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0685 11 H2 0.2488 -0.1186 2.1413 H 1 <0> 0.0915 12 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0884 13 H3 0.5148 -0.3569 -0.8928 H 1 <0> 0.0753 14 C10 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.0903 15 H4 -1.9452 -0.2240 -0.8980 H 1 <0> 0.0845 16 C11 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.0949 17 H5 -0.9110 -2.4603 -0.8046 H 1 <0> 0.0836 18 O1 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3333 19 C12 -2.8345 -2.6015 0.1554 C.3 1 <0> 0.0903 20 O2 -2.8110 -4.0294 0.1043 O.3 1 <0> -0.5676 21 O3 -2.1265 -0.0190 1.1511 O.3 1 <0> -0.5456 22 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5554 23 O5 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5560 24 H6 1.8714 -8.1895 1.9662 H 1 <0> 0.1265 25 H7 2.7195 -7.1920 4.0502 H 1 <0> 0.1296 26 H8 2.5511 -4.7639 4.4127 H 1 <0> 0.1279 27 H9 0.6687 -4.3352 0.5951 H 1 <0> 0.1231 28 H10 0.8528 -6.7631 0.2385 H 1 <0> 0.1267 29 H11 -3.2972 -2.2789 1.0881 H 1 <0> 0.0691 30 H12 -3.4091 -2.2172 -0.6873 H 1 <0> 0.0642 31 H13 -3.6860 -4.4389 0.1452 H 1 <0> 0.3846 32 H14 -2.1800 0.9462 1.1739 H 1 <0> 0.3888 33 H15 0.8606 1.8301 0.0037 H 1 <0> 0.3954 34 H16 2.6187 -0.3707 1.9724 H 1 <0> 0.3910 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC03870267 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.2001 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4281 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2122 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3563 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4588 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3187 7 H1 -0.9643 -1.7801 0.5985 H 1 <0> 0.1161 8 C5 -1.5576 -1.2727 -1.4355 C.3 1 <0> 0.0753 9 H2 -1.1615 -2.2562 -1.6880 H 1 <0> 0.0933 10 C6 -3.1022 -1.3006 -1.4122 C.3 1 <0> 0.0451 11 H3 -3.4698 -2.2981 -1.6533 H 1 <0> 0.0850 12 C7 -3.4625 -0.9280 0.0430 C.3 1 <0> 0.0502 13 H4 -3.6134 -1.8282 0.6389 H 1 <0> 0.0901 14 O1 -2.3197 -0.1901 0.5309 O.3 1 <0> -0.3484 15 C8 -4.7177 -0.0536 0.0738 C.3 1 <0> 0.0825 16 O2 -5.1003 0.1829 1.4301 O.3 1 <0> -0.5633 17 O3 -3.6343 -0.3382 -2.3248 O.3 1 <0> -0.5384 18 O4 -1.0857 -0.2915 -2.3611 O.3 1 <0> -0.5198 19 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6297 20 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6314 21 O5 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6745 22 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6661 23 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4042 24 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5910 25 O6 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5650 26 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2003 27 H7 -4.5099 0.8976 -0.4163 H 1 <0> 0.0682 28 H8 -5.5278 -0.5623 -0.4489 H 1 <0> 0.0587 29 H9 -5.8907 0.7318 1.5258 H 1 <0> 0.3815 30 H10 -4.6006 -0.3130 -2.3507 H 1 <0> 0.3763 31 H11 -1.3032 -0.4842 -3.2834 H 1 <0> 0.3798 @BOND 1 1 5 1 2 1 2 2 3 1 26 1 4 2 3 1 5 3 24 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 20 2 29 20 21 1 30 20 22 1 31 22 23 1 32 22 24 am 33 24 25 2 @MOLECULE ZINC03870268 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1690 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4188 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2214 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3670 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4789 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3251 7 H1 -0.9744 -1.7737 -0.5945 H 1 <0> 0.1188 8 C5 -1.5281 -1.2907 1.4601 C.3 1 <0> 0.0772 9 H2 -1.3732 -0.4604 2.1491 H 1 <0> 0.0922 10 C6 -3.0387 -1.6176 1.3083 C.3 1 <0> 0.0435 11 H3 -3.5677 -1.4522 2.2469 H 1 <0> 0.0886 12 C7 -3.4882 -0.6002 0.2376 C.3 1 <0> 0.0555 13 H4 -3.9500 0.2624 0.7180 H 1 <0> 0.1011 14 O1 -2.3212 -0.1886 -0.4865 O.3 1 <0> -0.3500 15 C8 -4.4862 -1.2584 -0.7172 C.3 1 <0> 0.0657 16 O2 -4.9851 -0.2811 -1.6326 O.3 1 <0> -0.5620 17 O3 -3.2255 -2.9587 0.8515 O.3 1 <0> -0.5331 18 O4 -0.7899 -2.4426 1.8725 O.3 1 <0> -0.5106 19 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6123 20 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6300 21 O5 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6694 22 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6664 23 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4042 24 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5917 25 O6 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5655 26 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2039 27 H7 -3.9883 -2.0543 -1.2711 H 1 <0> 0.0648 28 H8 -5.3144 -1.6768 -0.1454 H 1 <0> 0.0553 29 H9 -5.6245 -0.6287 -2.2693 H 1 <0> 0.3801 30 H10 -4.1524 -3.2111 0.7409 H 1 <0> 0.3762 31 H11 -0.9835 -2.7316 2.7747 H 1 <0> 0.3785 @BOND 1 1 5 1 2 1 2 2 3 1 26 1 4 2 3 1 5 3 24 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 20 2 29 20 21 1 30 20 22 1 31 22 23 1 32 22 24 am 33 24 25 2 @MOLECULE ZINC02130720 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1731 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4179 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2197 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3666 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4744 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3249 7 H1 -0.9681 -1.7815 0.5977 H 1 <0> 0.1169 8 C5 -1.5735 -1.2649 -1.4387 C.3 1 <0> 0.0760 9 H2 -1.4363 -0.4208 -2.1145 H 1 <0> 0.0898 10 C6 -3.0752 -1.6039 -1.2759 C.3 1 <0> 0.0445 11 H3 -3.2155 -2.6811 -1.1855 H 1 <0> 0.0939 12 C7 -3.4830 -0.8954 0.0304 C.3 1 <0> 0.0538 13 H4 -3.8018 -1.6321 0.7677 H 1 <0> 0.0907 14 O1 -2.3262 -0.1910 0.5162 O.3 1 <0> -0.3475 15 C8 -4.6204 0.0901 -0.2455 C.3 1 <0> 0.0822 16 O2 -5.0699 0.6559 0.9873 O.3 1 <0> -0.5643 17 O3 -3.8256 -1.0940 -2.3799 O.3 1 <0> -0.5508 18 O4 -0.8393 -2.4035 -1.8932 O.3 1 <0> -0.5243 19 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6138 20 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6308 21 O5 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6690 22 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6662 23 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4046 24 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5920 25 O6 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5644 26 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2046 27 H7 -4.2622 0.8842 -0.9006 H 1 <0> 0.0655 28 H8 -5.4460 -0.4337 -0.7273 H 1 <0> 0.0581 29 H9 -5.7919 1.2915 0.8883 H 1 <0> 0.3810 30 H10 -4.7737 -1.2779 -2.3296 H 1 <0> 0.3804 31 H11 -1.0584 -2.6789 -2.7938 H 1 <0> 0.3826 @BOND 1 1 5 1 2 1 2 2 3 1 26 1 4 2 3 1 5 3 24 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 20 2 29 20 21 1 30 20 22 1 31 22 23 1 32 22 24 am 33 24 25 2 @MOLECULE ZINC00152802 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0845 5.2120 0.0322 C.ar 1 <0> -0.1242 2 C2 -0.0117 3.8299 0.0288 C.ar 1 <0> -0.0490 3 C3 -1.2074 3.1021 0.0246 C.ar 1 <0> -0.1423 4 C4 -2.4186 3.7951 0.0341 C.ar 1 <0> 0.1333 5 N1 -2.4364 5.1128 0.0418 N.ar 1 <0> -0.1230 6 C5 -1.3241 5.8248 0.0413 C.ar 1 <0> 0.0968 7 O1 -3.6832 5.7841 0.0514 O.3 1 <0> -0.5381 8 C6 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5720 9 O2 -2.2316 1.0018 0.0181 O.2 1 <0> -0.5190 10 N2 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8419 11 H1 0.8176 5.8058 0.0316 H 1 <0> 0.1738 12 H2 0.9434 3.3257 0.0261 H 1 <0> 0.1583 13 H3 -3.3492 3.2469 0.0348 H 1 <0> 0.1957 14 H4 -1.3836 6.9031 0.0478 H 1 <0> 0.1898 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4147 16 H6 0.8223 1.4622 0.0021 H 1 <0> 0.4029 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 8 9 2 14 8 10 am 15 10 15 1 16 10 16 1 @MOLECULE ZINC03870269 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1732 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4213 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2177 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3702 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4723 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3173 7 H1 -0.9673 -1.7711 -0.5961 H 1 <0> 0.1387 8 C5 -1.5008 -1.3040 1.4538 C.3 1 <0> 0.0789 9 H2 -1.5147 -2.3902 1.5436 H 1 <0> 0.0983 10 C6 -2.9139 -0.7218 1.7006 C.3 1 <0> 0.0469 11 H3 -2.9908 -0.2984 2.7020 H 1 <0> 0.0881 12 C7 -3.0004 0.3885 0.6225 C.3 1 <0> 0.0390 13 H4 -2.4949 1.2927 0.9614 H 1 <0> 0.0950 14 O1 -2.3103 -0.1870 -0.5120 O.3 1 <0> -0.3378 15 C8 -4.4597 0.6878 0.2733 C.3 1 <0> 0.0813 16 O2 -4.5158 1.7910 -0.6332 O.3 1 <0> -0.5607 17 O3 -3.9187 -1.7161 1.4914 O.3 1 <0> -0.5453 18 O4 -0.5580 -0.7398 2.3676 O.3 1 <0> -0.5244 19 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6257 20 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6312 21 O5 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6746 22 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6667 23 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4036 24 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5910 25 O6 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5670 26 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.1953 27 H7 -4.9088 -0.1890 -0.1932 H 1 <0> 0.0640 28 H8 -5.0072 0.9363 1.1824 H 1 <0> 0.0603 29 H9 -5.4127 2.0368 -0.8985 H 1 <0> 0.3814 30 H10 -4.8212 -1.3993 1.6339 H 1 <0> 0.3797 31 H11 -0.7203 -0.9703 3.2925 H 1 <0> 0.3802 @BOND 1 1 5 1 2 1 2 2 3 1 26 1 4 2 3 1 5 3 24 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 20 2 29 20 21 1 30 20 22 1 31 22 23 1 32 22 24 am 33 24 25 2 @MOLECULE ZINC04349745 51 54 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-chromen-4-one @ATOM 1 C1 -5.6017 5.3679 0.4656 C.ar 1 <0> -0.0616 2 C2 -6.6935 4.5810 0.1731 C.ar 1 <0> -0.1482 3 C3 -6.5504 3.2029 0.0650 C.ar 1 <0> 0.1348 4 C4 -5.3047 2.6134 0.2447 C.ar 1 <0> -0.1495 5 C5 -4.2064 3.3934 0.5313 C.ar 1 <0> -0.0558 6 C6 -4.3460 4.7798 0.6414 C.ar 1 <0> -0.0833 7 C7 -3.1725 5.6193 0.9482 C.2 1 <0> 0.2116 8 C8 -3.3395 6.9655 1.0486 C.2 1 <0> -0.3146 9 C9 -2.2251 7.7867 1.3419 C.2 1 <0> 0.4250 10 O1 -2.3383 8.9979 1.4397 O.2 1 <0> -0.4554 11 C10 -0.9234 7.1226 1.5249 C.ar 1 <0> -0.2659 12 C11 0.2325 7.8570 1.8186 C.ar 1 <0> 0.2235 13 C12 1.4354 7.1960 1.9841 C.ar 1 <0> -0.2090 14 C13 1.4941 5.8116 1.8640 C.ar 1 <0> 0.2102 15 C14 0.3550 5.0792 1.5685 C.ar 1 <0> -0.1396 16 C15 -0.8604 5.7242 1.3995 C.ar 1 <0> 0.2072 17 O2 -1.9804 5.0255 1.1172 O.3 1 <0> -0.2089 18 C16 0.4366 3.5802 1.4367 C.3 1 <0> 0.1478 19 H1 -0.5670 3.1566 1.4757 H 1 <0> 0.0955 20 C17 1.0912 3.2200 0.1005 C.3 1 <0> 0.0941 21 H2 2.0792 3.6770 0.0440 H 1 <0> 0.0736 22 C18 1.2251 1.6974 0.0005 C.3 1 <0> 0.0381 23 H3 1.7397 1.4366 -0.9244 H 1 <0> 0.0703 24 C19 2.0317 1.1851 1.1977 C.3 1 <0> 0.0491 25 H4 3.0386 1.6011 1.1633 H 1 <0> 0.0827 26 C20 1.3400 1.6255 2.4927 C.3 1 <0> 0.1026 27 H5 1.9319 1.3016 3.3487 H 1 <0> 0.1203 28 O3 1.2198 3.0494 2.5077 O.3 1 <0> -0.3260 29 C21 -0.0521 0.9951 2.5671 C.3 1 <0> 0.0327 30 O4 -0.6364 1.2795 3.8398 O.3 1 <0> -0.5693 31 O5 2.1012 -0.2415 1.1514 O.3 1 <0> -0.5526 32 O6 -0.0738 1.1017 0.0091 O.3 1 <0> -0.5406 33 O7 0.2797 3.6996 -0.9734 O.3 1 <0> -0.5391 34 O8 2.6793 5.1719 2.0339 O.3 1 <0> -0.4698 35 O9 0.1721 9.2073 1.9402 O.3 1 <0> -0.4730 36 O10 -7.6304 2.4303 -0.2174 O.3 1 <0> -0.4970 37 H6 -5.7148 6.4383 0.5545 H 1 <0> 0.1411 38 H7 -7.6632 5.0351 0.0320 H 1 <0> 0.1406 39 H8 -5.1977 1.5421 0.1591 H 1 <0> 0.1377 40 H9 -3.2387 2.9346 0.6705 H 1 <0> 0.1399 41 H10 -4.3159 7.4044 0.9059 H 1 <0> 0.1633 42 H11 2.3310 7.7556 2.2104 H 1 <0> 0.1512 43 H12 -0.6807 1.4083 1.7782 H 1 <0> 0.0858 44 H13 0.0304 -0.0841 2.4382 H 1 <0> 0.0592 45 H14 -1.5220 0.9096 3.9575 H 1 <0> 0.3784 46 H15 2.5233 -0.5890 0.3538 H 1 <0> 0.3846 47 H16 -0.0643 0.1365 -0.0489 H 1 <0> 0.3826 48 H17 0.6326 3.5018 -1.8518 H 1 <0> 0.3818 49 H18 3.1921 5.0713 1.2203 H 1 <0> 0.3925 50 H19 -0.0108 9.5135 2.8391 H 1 <0> 0.4040 51 H20 -8.1082 2.1213 0.5644 H 1 <0> 0.3976 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 43 1 47 29 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC02041302 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0834 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1123 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0534 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1166 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0534 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1166 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0834 9 H4 -3.1897 -2.2270 -1.3214 H 1 <0> 0.1123 10 C6 -2.8034 -4.1205 -0.3695 C.3 1 <0> 0.0447 11 O1 -4.1014 -4.6126 -0.7085 O.3 1 <0> -0.5655 12 O2 -3.6866 -2.1317 0.6817 O.3 1 <0> -0.5420 13 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5435 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5435 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5420 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5655 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0635 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0487 19 H7 -2.0788 -4.4700 -1.1050 H 1 <0> 0.0635 20 H8 -2.5230 -4.4855 0.6185 H 1 <0> 0.0487 21 H9 -4.1623 -5.5774 -0.7329 H 1 <0> 0.3817 22 H10 -3.4213 -2.4184 1.5663 H 1 <0> 0.3729 23 H11 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3737 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3737 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3729 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC01600115 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0948 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5920 3 C2 0.0077 -0.7763 -1.1369 C.2 1 <0> 0.2680 4 C3 -0.0036 -0.3793 -2.4479 C.2 1 <0> -0.3473 5 C4 0.0038 -1.3204 -3.4912 C.2 1 <0> 0.3695 6 C5 0.0251 -2.7808 -3.1520 C.2 1 <0> 0.3410 7 O1 0.0325 -3.6241 -4.0242 O.2 1 <0> -0.3809 8 C6 0.0372 -3.1620 -1.7291 C.2 1 <0> -0.1397 9 C7 0.0286 -2.2036 -0.7866 C.2 1 <0> -0.0999 10 C8 0.0363 -2.2967 0.7243 C.3 1 <0> 0.1322 11 H1 0.9400 -2.7989 1.0695 H 1 <0> 0.1020 12 C9 0.0248 -0.8374 1.2026 C.3 1 <0> 0.1097 13 O2 -1.1250 -2.9893 1.1867 O.3 1 <0> -0.5447 14 O3 -0.0072 -0.9562 -4.6511 O.2 1 <0> -0.4263 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0670 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0815 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0820 18 H5 -0.0189 0.6746 -2.6835 H 1 <0> 0.1412 19 H6 0.0530 -4.2039 -1.4452 H 1 <0> 0.1571 20 H7 0.9207 -0.6265 1.7865 H 1 <0> 0.0961 21 H8 -0.8653 -0.6508 1.8035 H 1 <0> 0.0971 22 H9 -1.1905 -3.9012 0.8718 H 1 <0> 0.3915 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 12 1 6 2 3 1 7 3 9 1 8 3 4 2 9 4 5 1 10 4 18 1 11 5 6 1 12 5 14 2 13 6 7 2 14 6 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 12 20 1 22 12 21 1 23 13 22 1 @MOLECULE ZINC01673034 26 27 0 0 0 SMALL USER_CHARGES 2,2-dimethyl-3-methylene-norbornane @ATOM 1 C1 -0.2862 4.3252 0.9670 C.3 1 <0> -0.1406 2 C2 -1.2734 3.6866 -0.0120 C.3 1 <0> -0.0353 3 C3 -2.1987 2.6757 0.7325 C.3 1 <0> -0.0941 4 H1 -3.0488 3.1045 1.2630 H 1 <0> 0.0998 5 C4 -1.2289 1.7859 1.5752 C.3 1 <0> -0.1302 6 C5 -0.4463 0.9690 0.5214 C.3 1 <0> -0.1160 7 C6 -1.0429 1.4158 -0.8481 C.3 1 <0> -0.0758 8 H2 -0.8783 0.7348 -1.6831 H 1 <0> 0.0956 9 C7 -2.5387 1.6678 -0.4460 C.3 1 <0> -0.1236 10 C8 -0.5302 2.8497 -1.0430 C.2 1 <0> -0.1073 11 C9 0.3580 3.2646 -1.9119 C.2 1 <0> -0.1890 12 C10 -2.1105 4.7641 -0.7043 C.3 1 <0> -0.1364 13 H3 0.3039 5.0801 0.4474 H 1 <0> 0.0538 14 H4 -0.8357 4.7925 1.7842 H 1 <0> 0.0573 15 H5 0.3766 3.5578 1.3669 H 1 <0> 0.0624 16 H6 -1.7764 1.1204 2.2428 H 1 <0> 0.0647 17 H7 -0.5510 2.4229 2.1433 H 1 <0> 0.0727 18 H8 -0.6035 -0.0987 0.6744 H 1 <0> 0.0654 19 H9 0.6165 1.2066 0.5688 H 1 <0> 0.0636 20 H10 -3.1016 2.1524 -1.2437 H 1 <0> 0.0695 21 H11 -3.0288 0.7579 -0.0995 H 1 <0> 0.0742 22 H12 0.8153 2.5628 -2.5936 H 1 <0> 0.1012 23 H13 0.6331 4.3084 -1.9465 H 1 <0> 0.0997 24 H14 -2.8176 4.2922 -1.3866 H 1 <0> 0.0565 25 H15 -2.6561 5.3376 0.0450 H 1 <0> 0.0569 26 H16 -1.4541 5.4299 -1.2646 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 10 1 6 2 3 1 7 2 12 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 1 15 6 18 1 16 6 19 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 20 1 21 9 21 1 22 10 11 2 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC03869593 16 16 0 0 0 SMALL USER_CHARGES cyclohexa-2,4-diene-1,6-diol @ATOM 1 C1 2.3415 1.4134 -0.6687 C.2 1 <0> -0.1045 2 C2 1.3900 2.0559 -0.0002 C.2 1 <0> -0.1855 3 C3 -0.0186 1.5240 0.0104 C.3 1 <0> 0.1393 4 H1 -0.5311 1.8742 0.9064 H 1 <0> 0.0748 5 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1393 6 H2 -1.0065 -0.3788 -0.1724 H 1 <0> 0.0748 7 C5 0.9132 -0.4985 -1.0901 C.2 1 <0> -0.1856 8 C6 2.0150 0.1773 -1.3976 C.2 1 <0> -0.1046 9 O1 0.4733 -0.4793 1.2646 O.3 1 <0> -0.5531 10 O2 -0.7128 1.9956 -1.1462 O.3 1 <0> -0.5533 11 H3 3.3512 1.7966 -0.6769 H 1 <0> 0.1216 12 H4 1.6274 2.9624 0.5368 H 1 <0> 0.1208 13 H5 0.6702 -1.4047 -1.6251 H 1 <0> 0.1208 14 H6 2.6685 -0.1791 -2.1801 H 1 <0> 0.1215 15 H7 0.5131 -1.4431 1.3322 H 1 <0> 0.3869 16 H8 -0.7654 2.9592 -1.2076 H 1 <0> 0.3869 @BOND 1 1 8 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 2 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC03869594 16 16 0 0 0 SMALL USER_CHARGES cyclohexa-2,4-diene-1,6-diol @ATOM 1 C1 0.9579 2.9341 -2.4392 C.2 1 <0> -0.1045 2 C2 0.6089 3.5563 -1.3183 C.2 1 <0> -0.1855 3 C3 1.1431 3.0832 0.0077 C.3 1 <0> 0.1394 4 H1 0.4554 3.3771 0.8007 H 1 <0> 0.0747 5 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1393 6 H2 1.8378 1.2445 0.8832 H 1 <0> 0.0748 7 C5 2.0303 1.1245 -1.2358 C.2 1 <0> -0.1856 8 C6 1.8671 1.7783 -2.3808 C.2 1 <0> -0.1046 9 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5532 10 O2 2.4203 3.6787 0.2446 O.3 1 <0> -0.5533 11 H3 0.5754 3.2752 -3.3898 H 1 <0> 0.1215 12 H4 -0.0599 4.4033 -1.3582 H 1 <0> 0.1208 13 H5 2.6987 0.2774 -1.1899 H 1 <0> 0.1208 14 H6 2.4000 1.4629 -3.2656 H 1 <0> 0.1215 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3869 16 H8 2.4061 4.6454 0.2641 H 1 <0> 0.3869 @BOND 1 1 8 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 5 1 8 3 10 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 2 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC00968230 26 27 0 0 0 SMALL USER_CHARGES 2,2-dimethyl-3-methylene-norbornane @ATOM 1 C1 -1.3075 4.1882 -1.0071 C.3 1 <0> -0.1393 2 C2 -0.1604 3.1932 -1.1944 C.3 1 <0> -0.0351 3 C3 0.8553 3.3081 -0.0164 C.3 1 <0> -0.0948 4 H1 1.5840 4.1155 -0.0886 H 1 <0> 0.0995 5 C4 -0.0181 3.2862 1.2757 C.3 1 <0> -0.1291 6 C5 -0.5822 1.8348 1.3217 C.3 1 <0> -0.1152 7 C6 0.0370 1.1303 0.0761 C.3 1 <0> -0.0759 8 H2 0.0584 0.0410 0.1079 H 1 <0> 0.0959 9 C7 1.4308 1.8473 -0.0012 C.3 1 <0> -0.1232 10 C8 -0.6743 1.7506 -1.1347 C.2 1 <0> -0.1078 11 C9 -1.5442 1.1737 -1.9264 C.2 1 <0> -0.1885 12 C10 0.5437 3.4394 -2.5303 C.3 1 <0> -0.1373 13 H3 -0.9001 5.1858 -0.8433 H 1 <0> 0.0578 14 H4 -1.9333 4.1934 -1.8996 H 1 <0> 0.0535 15 H5 -1.9064 3.8942 -0.1451 H 1 <0> 0.0612 16 H6 0.5923 3.5061 2.1515 H 1 <0> 0.0648 17 H7 -0.8366 4.0014 1.1940 H 1 <0> 0.0726 18 H8 -1.6702 1.8375 1.2551 H 1 <0> 0.0647 19 H9 -0.2578 1.3414 2.2379 H 1 <0> 0.0650 20 H10 2.0397 1.6559 0.8824 H 1 <0> 0.0720 21 H11 1.9652 1.6064 -0.9201 H 1 <0> 0.0703 22 H12 -1.8317 0.1468 -1.7557 H 1 <0> 0.1017 23 H13 -1.9739 1.7251 -2.7496 H 1 <0> 0.0997 24 H14 1.3320 2.6991 -2.6673 H 1 <0> 0.0563 25 H15 -0.1784 3.3557 -3.3424 H 1 <0> 0.0548 26 H16 0.9792 4.4386 -2.5328 H 1 <0> 0.0566 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 10 1 6 2 3 1 7 2 12 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 1 15 6 18 1 16 6 19 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 20 1 21 9 21 1 22 10 11 2 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC05764361 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -2.0158 3.8695 4.9179 C.3 1 <0> -0.1482 2 C2 -1.4452 2.5291 5.3858 C.3 1 <0> -0.0457 3 C3 -2.5340 1.7328 6.1080 C.3 1 <0> -0.1056 4 C4 -1.9616 0.3911 6.5700 C.3 1 <0> -0.1541 5 C5 -0.7919 0.6373 7.5250 C.3 1 <0> 0.1049 6 H1 -0.3837 -0.3185 7.8534 H 1 <0> 0.0499 7 C6 0.2961 1.4358 6.8042 C.3 1 <0> -0.1100 8 C7 -0.2767 2.7774 6.3424 C.3 1 <0> -0.0673 9 H2 -0.6282 3.3398 7.2074 H 1 <0> 0.0774 10 C8 0.8116 3.5762 5.6224 C.3 1 <0> -0.1185 11 C9 1.3084 2.8096 4.3928 C.3 1 <0> -0.1144 12 C10 0.1334 2.5468 3.4496 C.3 1 <0> -0.0746 13 H3 -0.2834 3.4943 3.1080 H 1 <0> 0.0828 14 C11 -0.9501 1.7350 4.1762 C.3 1 <0> -0.0705 15 H4 -0.5117 0.8039 4.5353 H 1 <0> 0.0695 16 C12 -2.1189 1.4065 3.2538 C.3 1 <0> -0.1192 17 C13 -1.6422 0.6915 1.9782 C.3 1 <0> -0.1029 18 C14 -0.6322 1.5988 1.3037 C.3 1 <0> -0.0555 19 C15 0.5871 1.7268 2.2565 C.3 1 <0> -0.0830 20 H5 0.9387 0.7475 2.5811 H 1 <0> 0.0734 21 C16 1.6241 2.3913 1.3443 C.3 1 <0> -0.1135 22 C17 1.4329 1.6423 -0.0028 C.3 1 <0> -0.1570 23 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1100 24 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0556 25 O1 -0.7407 1.5766 -1.1194 O.3 1 <0> -0.5600 26 C19 -1.2526 2.9777 1.0697 C.3 1 <0> -0.1349 27 O2 -1.2508 1.3745 8.6599 O.3 1 <0> -0.5630 28 H7 -2.8467 3.6922 4.2351 H 1 <0> 0.0555 29 H8 -2.3685 4.4351 5.7803 H 1 <0> 0.0525 30 H9 -1.2386 4.4360 4.4050 H 1 <0> 0.0611 31 H10 -2.8830 2.2963 6.9733 H 1 <0> 0.0666 32 H11 -3.3676 1.5574 5.4280 H 1 <0> 0.0629 33 H12 -1.6118 -0.1719 5.7047 H 1 <0> 0.0732 34 H13 -2.7369 -0.1771 7.0839 H 1 <0> 0.0611 35 H14 0.6465 0.8732 5.9389 H 1 <0> 0.0790 36 H15 1.1290 1.6114 7.4850 H 1 <0> 0.0656 37 H16 0.4042 4.5333 5.2967 H 1 <0> 0.0635 38 H17 1.6453 3.7492 6.3030 H 1 <0> 0.0596 39 H18 1.7315 1.8598 4.7197 H 1 <0> 0.0598 40 H19 2.0714 3.3869 3.8706 H 1 <0> 0.0623 41 H20 -2.8206 0.7618 3.7830 H 1 <0> 0.0623 42 H21 -2.6252 2.3311 2.9764 H 1 <0> 0.0704 43 H22 -1.1729 -0.2573 2.2382 H 1 <0> 0.0599 44 H23 -2.4878 0.5167 1.3130 H 1 <0> 0.0640 45 H24 2.6318 2.2388 1.7308 H 1 <0> 0.0651 46 H25 1.4111 3.4540 1.2283 H 1 <0> 0.0698 47 H26 2.1484 0.8237 -0.0805 H 1 <0> 0.0658 48 H27 1.5621 2.3321 -0.8369 H 1 <0> 0.0716 49 H28 -0.3791 1.2991 -1.9723 H 1 <0> 0.3744 50 H29 -2.0432 2.8986 0.3235 H 1 <0> 0.0600 51 H30 -1.6711 3.3511 2.0043 H 1 <0> 0.0615 52 H31 -0.4854 3.6657 0.7146 H 1 <0> 0.0525 53 H32 -1.9431 0.9272 9.1657 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC01530703 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1501 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1218 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1303 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> 0.1405 5 N1 -2.7870 -2.5706 0.0149 N.pl3 1 <0> -0.7257 6 C5 -3.0196 -3.9241 0.0098 C.2 1 <0> 0.6829 7 O1 -1.9810 -4.7879 -0.0047 O.3 1 <0> -0.7494 8 N2 -4.2401 -4.3744 0.0191 N.2 1 <0> -1.1051 9 S1 -4.5206 -6.0065 0.0130 S.o2 1 <0> 2.6751 10 O2 -4.0584 -6.4933 -1.2395 O.2 1 <0> -1.0103 11 O3 -4.0346 -6.5067 1.2511 O.2 1 <0> -1.0103 12 C6 -6.2676 -6.2349 0.0284 C.ar 1 <0> -0.6330 13 C7 -6.9423 -6.3253 1.2316 C.ar 1 <0> -0.0191 14 C8 -8.3129 -6.5045 1.2437 C.ar 1 <0> -0.1481 15 C9 -9.0090 -6.5929 0.0527 C.ar 1 <0> -0.0536 16 C10 -8.3345 -6.5016 -1.1505 C.ar 1 <0> -0.1482 17 C11 -6.9644 -6.3181 -1.1626 C.ar 1 <0> -0.0191 18 C12 -10.5031 -6.7892 0.0659 C.3 1 <0> -0.1157 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0510 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0524 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0523 22 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0635 23 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0635 24 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0645 25 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0645 26 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0540 27 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0540 28 H10 -3.5327 -1.9503 0.0253 H 1 <0> 0.3923 29 H11 -6.3984 -6.2562 2.1621 H 1 <0> 0.1367 30 H12 -8.8399 -6.5758 2.1837 H 1 <0> 0.1250 31 H13 -8.8782 -6.5710 -2.0810 H 1 <0> 0.1250 32 H14 -6.4379 -6.2431 -2.1026 H 1 <0> 0.1368 33 H15 -10.9972 -5.8177 0.0717 H 1 <0> 0.0723 34 H16 -10.8044 -7.3448 -0.8222 H 1 <0> 0.0667 35 H17 -10.7883 -7.3473 0.9577 H 1 <0> 0.0667 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 6 7 1 17 6 8 2 18 8 9 1 19 9 10 2 20 9 11 2 21 9 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 29 1 26 14 15 ar 27 14 30 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 31 1 32 17 32 1 33 18 33 1 34 18 34 1 35 18 35 1 @MOLECULE ZINC01530385 26 27 0 0 0 SMALL USER_CHARGES 6,6-dimethyl-2-methylene-norpinane @ATOM 1 C1 3.6054 -1.1107 0.9711 C.3 1 <0> -0.1299 2 C2 2.4756 -0.3123 0.3174 C.3 1 <0> -0.0771 3 C3 2.2824 1.0942 0.9139 C.3 1 <0> -0.1053 4 H1 3.1967 1.5617 1.2795 H 1 <0> 0.0800 5 C4 1.4420 1.9935 -0.0010 C.3 1 <0> -0.1046 6 C5 -0.0186 1.5179 0.0104 C.3 1 <0> -0.0896 7 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1016 8 C7 -0.8324 -0.7214 -0.7087 C.2 1 <0> -0.1944 9 C8 1.0786 -0.6253 0.8918 C.3 1 <0> -0.0759 10 H2 0.8942 -1.6555 1.1964 H 1 <0> 0.0893 11 C9 1.4435 0.3947 1.9977 C.3 1 <0> -0.1340 12 C10 2.5337 -0.3324 -1.2114 C.3 1 <0> -0.1406 13 H3 3.6305 -2.1159 0.5503 H 1 <0> 0.0583 14 H4 4.5573 -0.6142 0.7828 H 1 <0> 0.0593 15 H5 3.4332 -1.1708 2.0457 H 1 <0> 0.0588 16 H6 1.8322 1.9431 -1.0175 H 1 <0> 0.0721 17 H7 1.4916 3.0221 0.3560 H 1 <0> 0.0659 18 H8 -0.5358 1.8868 -0.8753 H 1 <0> 0.0705 19 H9 -0.5187 1.8772 0.9097 H 1 <0> 0.0761 20 H10 -1.5756 -0.2346 -1.3228 H 1 <0> 0.0994 21 H11 -0.7771 -1.7996 -0.6806 H 1 <0> 0.0986 22 H12 0.5973 0.9851 2.3491 H 1 <0> 0.0697 23 H13 2.0361 -0.0282 2.8089 H 1 <0> 0.0837 24 H14 1.6356 0.1348 -1.6152 H 1 <0> 0.0649 25 H15 3.4124 0.2173 -1.5488 H 1 <0> 0.0537 26 H16 2.5946 -1.3636 -1.5591 H 1 <0> 0.0527 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 9 1 6 2 3 1 7 2 12 1 8 3 4 1 9 3 11 1 10 3 5 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 1 15 6 18 1 16 6 19 1 17 7 8 2 18 7 9 1 19 8 20 1 20 8 21 1 21 9 10 1 22 9 11 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 @MOLECULE ZINC03869601 27 26 0 0 0 SMALL USER_CHARGES 6,8-bis-sulfanyloctanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1232 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0974 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1572 4 C4 -0.7552 3.5260 1.2775 C.2 1 <0> 0.4566 5 O1 -0.2490 4.1421 0.3697 O.co2 1 <0> -0.6436 6 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1164 7 C6 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0280 8 H1 1.1870 -2.3897 -0.3400 H 1 <0> 0.1214 9 C7 1.5619 -2.5197 -2.4574 C.3 1 <0> -0.1023 10 C8 1.6872 -4.0433 -2.3962 C.3 1 <0> -0.0670 11 S1 2.6629 -4.6270 -3.8097 S.3 1 <0> -0.2605 12 S2 -0.9578 -2.6543 -1.4014 S.3 1 <0> -0.2473 13 H2 0.5293 -0.3651 0.8851 H 1 <0> 0.0598 14 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.0742 15 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0580 16 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0569 17 H6 -1.7574 1.6419 1.2770 H 1 <0> 0.0627 18 H7 -0.2076 1.6581 2.1523 H 1 <0> 0.0621 19 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.0619 20 H9 1.7408 -0.1202 -1.2645 H 1 <0> 0.0777 21 H10 1.0657 -2.2329 -3.3846 H 1 <0> 0.0738 22 H11 2.5550 -2.0717 -2.4232 H 1 <0> 0.0898 23 H12 2.1834 -4.3300 -1.4690 H 1 <0> 0.0862 24 H13 0.6941 -4.4912 -2.4304 H 1 <0> 0.0997 25 H14 2.7032 -5.9617 -3.6483 H 1 <0> 0.0896 26 H15 -1.3996 -2.1471 -2.5662 H 1 <0> 0.0919 27 O2 -1.3359 4.1838 2.2934 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 6 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 27 1 13 6 7 1 14 6 19 1 15 6 20 1 16 7 8 1 17 7 9 1 18 7 12 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 11 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 26 1 @MOLECULE ZINC03869602 27 26 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid @ATOM 1 C1 2.0874 1.1006 3.7360 C.3 1 <0> 0.1080 2 C2 1.3102 1.5483 2.4965 C.3 1 <0> 0.0798 3 H1 1.2094 2.6337 2.5033 H 1 <0> 0.0944 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0517 5 H2 2.1644 0.0287 1.2309 H 1 <0> 0.0935 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0752 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.0864 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0373 9 H4 2.1405 0.0421 -1.2675 H 1 <0> 0.0919 10 C6 1.2742 1.5684 -2.4815 C.2 1 <0> 0.4435 11 O1 1.7512 2.3880 -3.2303 O.co2 1 <0> -0.6468 12 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5400 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5116 14 O4 3.3610 1.7129 1.2285 O.3 1 <0> -0.5335 15 O5 0.0128 0.9494 2.5057 O.3 1 <0> -0.5315 16 O6 1.4460 1.6059 4.9087 O.3 1 <0> -0.7556 17 P1 1.9942 1.3280 6.3968 P.3 1 <0> 2.1423 18 O7 2.1290 -0.1305 6.6085 O.2 1 <0> -1.1711 19 H5 2.1117 0.0116 3.7758 H 1 <0> 0.0308 20 H6 3.1061 1.4851 3.6847 H 1 <0> 0.0460 21 H7 3.3240 2.6932 -1.2645 H 1 <0> 0.3645 22 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3621 23 H9 3.3479 2.6798 1.2338 H 1 <0> 0.3681 24 H10 0.0259 -0.0175 2.5003 H 1 <0> 0.3599 25 O8 0.0624 1.0509 -2.7371 O.co2 1 <0> -0.7530 26 O9 3.4307 2.0319 6.5797 O.3 1 <0> -1.2062 27 O10 0.9594 1.9330 7.4716 O.3 1 <0> -1.1865 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 25 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC03869603 27 26 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid @ATOM 1 C1 2.1463 1.2117 3.7328 C.3 1 <0> 0.1112 2 C2 1.3102 1.5483 2.4965 C.3 1 <0> 0.0775 3 H1 0.3566 1.0230 2.5487 H 1 <0> 0.1090 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0497 5 H2 2.1644 0.0287 1.2309 H 1 <0> 0.1016 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0762 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.0947 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0373 9 H4 2.1405 0.0421 -1.2675 H 1 <0> 0.0924 10 C6 1.2742 1.5684 -2.4815 C.2 1 <0> 0.4439 11 O1 1.7512 2.3880 -3.2303 O.co2 1 <0> -0.6462 12 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5394 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5254 14 O4 3.3610 1.7129 1.2285 O.3 1 <0> -0.5343 15 O5 1.0759 2.9572 2.4491 O.3 1 <0> -0.5454 16 O6 1.3952 1.5099 4.9114 O.3 1 <0> -0.7560 17 P1 1.9679 1.2782 6.3982 P.3 1 <0> 2.1423 18 O7 3.2542 1.9946 6.5486 O.2 1 <0> -1.1702 19 H5 2.4001 0.1518 3.7223 H 1 <0> 0.0364 20 H6 3.0610 1.8045 3.7253 H 1 <0> 0.0405 21 H7 3.3240 2.6932 -1.2645 H 1 <0> 0.3643 22 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3660 23 H9 3.3479 2.6798 1.2338 H 1 <0> 0.3629 24 H10 1.8823 3.4887 2.4015 H 1 <0> 0.3577 25 O8 0.0624 1.0509 -2.7371 O.co2 1 <0> -0.7533 26 O9 0.9109 1.8414 7.4742 O.3 1 <0> -1.1863 27 O10 2.1981 -0.2959 6.6453 O.3 1 <0> -1.2069 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 25 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC03869604 27 26 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid @ATOM 1 C1 0.6906 -0.7676 -0.9904 C.3 1 <0> 0.1080 2 C2 0.5083 -2.2594 -0.7035 C.3 1 <0> 0.0805 3 H1 0.8330 -2.4760 0.3142 H 1 <0> 0.1040 4 C3 1.3460 -3.0747 -1.6906 C.3 1 <0> 0.0502 5 H2 1.0213 -2.8581 -2.7083 H 1 <0> 0.1062 6 C4 1.1637 -4.5665 -1.4036 C.3 1 <0> 0.0741 7 H3 0.1298 -4.8505 -1.5996 H 1 <0> 0.0999 8 C5 2.0953 -5.3771 -2.3069 C.3 1 <0> 0.0382 9 H4 3.1292 -5.0931 -2.1109 H 1 <0> 0.1010 10 C6 1.9157 -6.8465 -2.0243 C.2 1 <0> 0.4443 11 O1 1.4690 -7.5757 -2.8779 O.co2 1 <0> -0.6465 12 O2 1.7801 -5.1133 -3.6755 O.3 1 <0> -0.5528 13 O3 1.4789 -4.8303 -0.0350 O.3 1 <0> -0.5256 14 O4 2.7245 -2.7269 -1.5463 O.3 1 <0> -0.5470 15 O5 -0.8702 -2.6073 -0.8478 O.3 1 <0> -0.5447 16 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7552 17 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1420 18 O7 1.3687 2.1180 0.0004 O.2 1 <0> -1.1703 19 H5 0.2843 -0.5347 -1.9747 H 1 <0> 0.0305 20 H6 1.7519 -0.5203 -0.9676 H 1 <0> 0.0476 21 H7 0.8735 -5.3425 -3.9216 H 1 <0> 0.3674 22 H8 2.3856 -4.6011 0.2110 H 1 <0> 0.3619 23 H9 3.0818 -2.8933 -0.6632 H 1 <0> 0.3680 24 H10 -1.2275 -2.4408 -1.7308 H 1 <0> 0.3631 25 O8 2.2521 -7.3451 -0.8243 O.co2 1 <0> -0.7521 26 O9 -0.7984 2.1391 -1.2935 O.3 1 <0> -1.2067 27 O10 -0.7733 2.1250 1.3355 O.3 1 <0> -1.1860 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 25 1 19 12 21 1 20 13 22 1 21 14 23 1 22 15 24 1 23 16 17 1 24 17 18 2 25 17 26 1 26 17 27 1 @MOLECULE ZINC03869605 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-oxo-pentanoic acid @ATOM 1 C1 -3.4251 3.8185 2.7214 C.3 1 <0> -0.1976 2 C2 -2.8967 3.2396 1.4343 C.2 1 <0> 0.3583 3 O1 -3.4758 3.4489 0.3955 O.2 1 <0> -0.4730 4 C3 -1.6456 2.3996 1.4435 C.3 1 <0> -0.1701 5 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0106 6 H1 -1.2654 2.8077 -0.6373 H 1 <0> 0.1436 7 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4537 8 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6126 9 H2 -3.0211 4.7208 2.8717 H 1 <0> 0.0950 10 H3 -4.5094 3.9115 2.6598 H 1 <0> 0.0931 11 H4 -3.1634 3.1606 3.5501 H 1 <0> 0.0935 12 H5 -1.7849 1.6006 2.0285 H 1 <0> 0.1080 13 H6 -0.8140 2.9905 1.8275 H 1 <0> 0.1493 14 H7 -2.4739 0.2325 0.1376 H 1 <0> 0.4313 15 H8 -3.2751 1.5340 -0.5183 H 1 <0> 0.4240 16 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6984 17 N1 -2.3853 1.0396 -0.4775 N.4 1 <0> -0.6256 18 H9 -2.1380 0.7168 -1.4203 H 1 <0> 0.4383 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 7 1 12 5 17 1 13 7 8 2 14 7 16 1 15 14 17 1 16 15 17 1 17 17 18 1 @MOLECULE ZINC00901176 16 16 0 0 0 SMALL USER_CHARGES 4-oxopyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1736 2 C2 -0.7991 1.6169 -1.2097 C.3 1 <0> -0.0166 3 H1 -1.5014 0.8643 -1.5681 H 1 <0> 0.1518 4 C3 -1.9453 2.3819 0.6795 C.3 1 <0> -0.0495 5 C4 -0.7631 1.5952 1.2258 C.2 1 <0> 0.3603 6 O1 -0.4802 1.4123 2.3854 O.2 1 <0> -0.3837 7 C5 0.1455 2.0226 -2.3116 C.2 1 <0> 0.4612 8 O2 0.4259 3.1873 -2.4686 O.co2 1 <0> -0.6093 9 H2 0.0145 0.0864 0.0272 H 1 <0> 0.1260 10 H3 1.0047 1.4769 0.0004 H 1 <0> 0.1315 11 H4 -2.1248 3.1677 1.2713 H 1 <0> 0.1388 12 H5 -2.8324 1.7506 0.6273 H 1 <0> 0.1628 13 N1 -1.5216 2.7661 -0.6654 N.4 1 <0> -0.4881 14 H6 -2.3391 2.9812 -1.2482 H 1 <0> 0.4395 15 H7 -0.9056 3.5865 -0.6237 H 1 <0> 0.4416 16 O3 0.6753 1.0900 -3.1187 O.co2 1 <0> -0.6924 @BOND 1 1 5 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 7 1 7 2 13 1 8 4 5 1 9 4 11 1 10 4 12 1 11 4 13 1 12 5 6 2 13 7 8 2 14 7 16 1 15 13 14 1 16 13 15 1 @MOLECULE ZINC00389778 17 17 0 0 0 SMALL USER_CHARGES 2,4,6-trihydroxybenzoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1823 2 C2 -0.0168 1.3847 0.0097 C.ar 1 <0> 0.1130 3 C3 1.1717 2.1033 0.0022 C.ar 1 <0> -0.1821 4 C4 2.3851 1.4403 -0.0131 C.ar 1 <0> 0.1476 5 C5 2.4133 0.0359 -0.0204 C.ar 1 <0> -0.1412 6 C6 1.2065 -0.6830 -0.0127 C.ar 1 <0> 0.1476 7 O1 1.2228 -2.0394 -0.0202 O.3 1 <0> -0.4855 8 C7 3.6972 -0.6767 -0.0356 C.2 1 <0> 0.5094 9 O2 4.2190 -0.9667 -1.0947 O.co2 1 <0> -0.6343 10 O3 3.5447 2.1441 -0.0200 O.3 1 <0> -0.4854 11 O4 -1.2033 2.0432 0.0189 O.3 1 <0> -0.4972 12 H1 -0.9267 -0.5552 0.0080 H 1 <0> 0.1327 13 H2 1.1481 3.1830 0.0082 H 1 <0> 0.1327 14 H3 1.2193 -2.4279 -0.9057 H 1 <0> 0.3895 15 H4 3.8730 2.3526 -0.9053 H 1 <0> 0.3895 16 H5 -1.5430 2.2293 0.9049 H 1 <0> 0.3862 17 O5 4.2973 -1.0093 1.1250 O.co2 1 <0> -0.7400 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 14 1 14 8 9 2 15 8 17 1 16 10 15 1 17 11 16 1 @MOLECULE ZINC13512399 49 48 0 0 0 SMALL USER_CHARGES (Z)-octadec-9-en-12-ynoic acid @ATOM 1 C1 -2.2843 7.4349 -5.4269 C.3 1 <0> -0.1535 2 C2 -1.7070 6.7283 -4.1988 C.3 1 <0> -0.1265 3 C3 -1.8961 5.2170 -4.3441 C.3 1 <0> -0.1208 4 C4 -1.3188 4.5103 -3.1160 C.3 1 <0> -0.1158 5 C5 -1.5080 2.9990 -3.2614 C.3 1 <0> -0.0041 6 C6 -0.9526 2.3191 -2.0798 C.1 1 <0> -0.1934 7 C7 -0.5096 1.7769 -1.1375 C.1 1 <0> -0.1743 8 C8 0.0458 1.0970 0.0441 C.3 1 <0> 0.0119 9 C9 -0.6688 1.5760 1.2814 C.2 1 <0> -0.1637 10 C10 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1424 11 C11 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1050 12 C12 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1137 13 C13 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1198 14 C14 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1193 15 C15 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1199 16 C16 1.1656 -5.5496 5.4494 C.3 1 <0> -0.0989 17 C17 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1582 18 C18 1.9461 -7.6343 6.5420 C.2 1 <0> 0.4568 19 O1 2.0984 -6.9297 7.5116 O.co2 1 <0> -0.6425 20 H1 -1.7674 7.0885 -6.3218 H 1 <0> 0.0533 21 H2 -3.3472 7.2082 -5.5104 H 1 <0> 0.0536 22 H3 -2.1496 8.5116 -5.3233 H 1 <0> 0.0532 23 H4 -2.2239 7.0747 -3.3038 H 1 <0> 0.0616 24 H5 -0.6441 6.9551 -4.1152 H 1 <0> 0.0612 25 H6 -1.3793 4.8705 -5.2391 H 1 <0> 0.0633 26 H7 -2.9590 4.9902 -4.4276 H 1 <0> 0.0636 27 H8 -1.8357 4.8567 -2.2211 H 1 <0> 0.0656 28 H9 -0.2560 4.7371 -3.0325 H 1 <0> 0.0651 29 H10 -0.9911 2.6526 -4.1563 H 1 <0> 0.0832 30 H11 -2.5708 2.7722 -3.3449 H 1 <0> 0.0838 31 H12 -0.0889 0.0203 -0.0595 H 1 <0> 0.1002 32 H13 1.1087 1.3238 0.1276 H 1 <0> 0.0926 33 H14 -0.7462 2.6338 1.4849 H 1 <0> 0.1100 34 H15 -1.8120 1.0507 2.9290 H 1 <0> 0.1125 35 H16 -1.8742 -1.2605 1.6470 H 1 <0> 0.0709 36 H17 -0.2081 -0.9081 1.1292 H 1 <0> 0.0747 37 H18 0.5196 -0.8659 3.4992 H 1 <0> 0.0628 38 H19 -1.1465 -1.2183 4.0171 H 1 <0> 0.0623 39 H20 -1.0857 -3.3543 2.7591 H 1 <0> 0.0598 40 H21 0.5804 -3.0019 2.2413 H 1 <0> 0.0597 41 H22 1.3081 -2.9596 4.6114 H 1 <0> 0.0602 42 H23 -0.3580 -3.3120 5.1292 H 1 <0> 0.0600 43 H24 -0.2972 -5.4480 3.8712 H 1 <0> 0.0555 44 H25 1.3689 -5.0956 3.3534 H 1 <0> 0.0555 45 H26 2.0966 -5.0534 5.7235 H 1 <0> 0.0584 46 H27 0.4305 -5.4058 6.2413 H 1 <0> 0.0584 47 H28 0.4913 -7.5418 4.9834 H 1 <0> 0.0612 48 H29 2.1574 -7.1894 4.4655 H 1 <0> 0.0612 49 O2 2.2434 -8.9416 6.6090 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 3 18 7 8 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC02572371 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1183 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1776 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0553 4 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4986 5 O1 1.7092 -1.1780 -1.1392 O.co2 1 <0> -0.6446 6 O2 0.2764 -0.1953 -2.3396 O.co2 1 <0> -0.7555 7 C4 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1159 8 C5 0.0259 -0.0175 2.5003 C.3 1 <0> -0.1927 9 C6 0.7548 -0.5167 3.7212 C.2 1 <0> 0.4901 10 O3 1.7544 -1.2035 3.5961 O.co2 1 <0> -0.6446 11 O4 0.3449 -0.2338 4.8341 O.co2 1 <0> -0.7602 12 C7 0.7625 -2.0177 1.2333 C.2 1 <0> 0.5604 13 O5 1.8265 -2.6129 1.2199 O.co2 1 <0> -0.6655 14 O6 -0.2850 -2.6417 1.2399 O.co2 1 <0> -0.7556 15 O7 2.0827 -0.0163 1.2314 O.3 1 <0> -0.4974 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0366 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0385 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0336 19 H5 0.0111 1.0724 2.5063 H 1 <0> 0.0298 20 H6 -0.9967 -0.3948 2.5081 H 1 <0> 0.0501 21 H7 2.1460 0.9486 1.2360 H 1 <0> 0.3031 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 7 12 1 12 7 15 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 10 2 17 9 11 1 18 12 13 2 19 12 14 1 20 15 21 1 @MOLECULE ZINC02572383 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1226 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1684 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0238 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5147 5 O1 0.3147 -1.4781 1.8253 O.co2 1 <0> -0.7381 6 O2 1.7369 0.0677 1.6083 O.co2 1 <0> -0.6842 7 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1019 8 C5 0.0531 0.1104 -2.4933 C.3 1 <0> -0.1892 9 C6 0.7585 -0.3756 -3.7332 C.2 1 <0> 0.4902 10 O3 1.7054 -1.1375 -3.6368 O.co2 1 <0> -0.6458 11 O4 0.3823 -0.0068 -4.8327 O.co2 1 <0> -0.7582 12 C7 2.1652 -0.0794 -1.2080 C.2 1 <0> 0.5643 13 O5 3.0447 -0.9236 -1.2287 O.co2 1 <0> -0.6868 14 O6 2.4565 1.1030 -1.1478 O.co2 1 <0> -0.7211 15 O7 0.6361 -1.9225 -1.3238 O.3 1 <0> -0.5141 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1004 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0235 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0088 19 H5 -0.9935 -0.1920 -2.5286 H 1 <0> 0.0250 20 H6 0.1157 1.1974 -2.4422 H 1 <0> 0.0609 21 H7 -0.2682 -2.2633 -1.3580 H 1 <0> 0.3150 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 7 12 1 12 7 15 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 10 2 17 9 11 1 18 12 13 2 19 12 14 1 20 15 21 1 @MOLECULE ZINC00901307 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1225 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1703 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0231 4 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4972 5 O1 1.7092 -1.1780 -1.1392 O.co2 1 <0> -0.6458 6 O2 0.2764 -0.1953 -2.3396 O.co2 1 <0> -0.7551 7 C4 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1091 8 C5 0.0259 -0.0175 2.5003 C.3 1 <0> -0.1925 9 C6 0.8212 -0.4121 3.7180 C.2 1 <0> 0.4901 10 O3 1.8642 -1.0307 3.5909 O.co2 1 <0> -0.6432 11 O4 0.4218 -0.1128 4.8304 O.co2 1 <0> -0.7605 12 C7 2.1559 0.0107 1.2308 C.2 1 <0> 0.5687 13 O5 2.3624 1.2123 1.2353 O.co2 1 <0> -0.7461 14 O6 3.0932 -0.7689 1.2177 O.co2 1 <0> -0.6666 15 O7 0.7614 -1.9398 1.2337 O.3 1 <0> -0.5033 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0906 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0183 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0247 19 H5 -0.0674 1.0679 2.4634 H 1 <0> 0.0574 20 H6 -0.9661 -0.4659 2.5533 H 1 <0> 0.0224 21 H7 -0.1165 -2.3450 1.2399 H 1 <0> 0.3041 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 7 12 1 12 7 15 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 10 2 17 9 11 1 18 12 13 2 19 12 14 1 20 15 21 1 @MOLECULE ZINC08437800 8 7 0 0 0 SMALL USER_CHARGES 1,1,1,2-tetrachloroethane @ATOM 1 C1 -0.7385 2.2922 1.2707 C.3 1 <0> -0.0509 2 C2 -0.0224 1.7987 0.0119 C.3 1 <0> 0.1196 3 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0720 4 Cl2 1.6691 2.4228 -0.0009 Cl 1 <0> -0.0721 5 Cl3 -0.8944 2.3960 -1.4488 Cl 1 <0> -0.0737 6 Cl4 0.1335 1.6949 2.7314 Cl 1 <0> -0.1193 7 H1 -0.7533 3.3820 1.2767 H 1 <0> 0.1342 8 H2 -1.7611 1.9149 1.2785 H 1 <0> 0.1342 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 @MOLECULE ZINC02539827 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1806 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0748 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1023 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0684 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.1001 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1155 7 H3 -0.2580 -2.4229 1.2408 H 1 <0> 0.1066 8 C5 1.5192 -2.5562 2.4662 C.3 1 <0> 0.1207 9 N1 2.9145 -2.1027 2.3764 N.pl3 1 <0> -0.6919 10 C6 3.5885 -2.2322 1.1722 C.2 1 <0> 0.4248 11 C7 2.8753 -2.4383 -0.0004 C.2 1 <0> -0.1264 12 C8 3.5719 -2.5634 -1.2070 C.2 1 <0> 0.5413 13 O1 2.9743 -2.7441 -2.2572 O.2 1 <0> -0.5522 14 N2 4.9200 -2.4794 -1.1852 N.am 1 <0> -0.6516 15 H4 5.4234 -2.5620 -2.0103 H 1 <0> 0.4128 16 C9 5.5735 -2.2786 -0.0085 C.2 1 <0> 0.6345 17 N3 4.9242 -2.1598 1.1299 N.2 1 <0> -0.5935 18 N4 6.9432 -2.1985 -0.0089 N.pl3 1 <0> -0.8247 19 N5 1.4650 -2.5220 0.0325 N.pl3 1 <0> -0.7295 20 O2 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5457 21 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5562 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0698 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0621 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 25 H8 1.0610 -2.1575 3.3713 H 1 <0> 0.0914 26 H9 1.4878 -3.6456 2.4874 H 1 <0> 0.0691 27 H10 3.3573 -1.7178 3.1489 H 1 <0> 0.4081 28 H11 7.4338 -2.2848 -0.8413 H 1 <0> 0.4141 29 H12 7.4210 -2.0557 0.8231 H 1 <0> 0.4276 30 H13 0.9711 -2.8886 -0.7176 H 1 <0> 0.4062 31 H14 2.5972 -0.2904 0.4599 H 1 <0> 0.3720 32 H15 -1.8531 -0.2245 0.7836 H 1 <0> 0.3730 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 17 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 16 1 27 16 17 2 28 16 18 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC03869734 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1185 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1761 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0551 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5192 5 O1 0.3147 -1.4781 1.8253 O.co2 1 <0> -0.7113 6 O2 1.7369 0.0677 1.6083 O.co2 1 <0> -0.7153 7 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1083 8 C5 -0.0218 0.0093 -2.4963 C.3 1 <0> -0.1868 9 C6 0.6099 -0.5762 -3.7329 C.2 1 <0> 0.4900 10 O3 1.5635 -1.3292 -3.6321 O.co2 1 <0> -0.6439 11 O4 0.1673 -0.2971 -4.8341 O.co2 1 <0> -0.7583 12 C7 0.7387 -2.0043 -1.2651 C.2 1 <0> 0.5568 13 O5 -0.3088 -2.6282 -1.2584 O.co2 1 <0> -0.7328 14 O6 1.8026 -2.5995 -1.2784 O.co2 1 <0> -0.6835 15 O7 2.0588 -0.0029 -1.2669 O.3 1 <0> -0.5093 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0506 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0311 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0267 19 H5 -1.0676 -0.2935 -2.4443 H 1 <0> 0.0510 20 H6 0.0400 1.0968 -2.5370 H 1 <0> 0.0319 21 H7 2.1221 0.9621 -1.2624 H 1 <0> 0.3152 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 7 12 1 12 7 15 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 10 2 17 9 11 1 18 12 13 2 19 12 14 1 20 15 21 1 @MOLECULE ZINC03869625 23 23 0 0 0 SMALL USER_CHARGES 4-oxo-4-(3-pyridyl)butanamide @ATOM 1 C1 -0.3133 1.2999 4.9647 C.ar 1 <0> -0.1842 2 C2 -0.8412 1.6665 3.7398 C.ar 1 <0> -0.0175 3 C3 -0.1978 1.2160 2.5777 C.ar 1 <0> -0.2275 4 C4 0.9502 0.4276 2.7051 C.ar 1 <0> 0.1503 5 N1 1.4144 0.1101 3.8950 N.ar 1 <0> -0.4908 6 C5 0.8261 0.5161 5.0045 C.ar 1 <0> 0.1300 7 C6 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4038 8 O1 -1.7143 2.2560 1.1498 O.2 1 <0> -0.4488 9 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1426 10 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1364 11 C9 -0.0473 1.1067 -2.4714 C.2 1 <0> 0.5171 12 O2 0.9491 0.4223 -2.3733 O.2 1 <0> -0.5439 13 N2 -0.5238 1.4325 -3.6893 N.am 1 <0> -0.8556 14 H1 -0.7839 1.6251 5.8808 H 1 <0> 0.1443 15 H2 -1.7274 2.2808 3.6798 H 1 <0> 0.1458 16 H3 1.4596 0.0762 1.8200 H 1 <0> 0.1677 17 H4 1.2415 0.2319 5.9601 H 1 <0> 0.1635 18 H5 0.0008 0.0859 0.0025 H 1 <0> 0.0995 19 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1117 20 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.1030 21 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.1035 22 H9 -1.3208 1.9799 -3.7677 H 1 <0> 0.4036 23 H10 -0.0698 1.1197 -4.4873 H 1 <0> 0.4034 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 18 1 16 9 19 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 2 21 11 13 am 22 13 22 1 23 13 23 1 @MOLECULE ZINC00120126 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0925 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5099 3 C2 -1.1886 -0.7123 0.0039 C.2 1 <0> 0.3474 4 C3 -1.1420 -2.1019 -0.0039 C.2 1 <0> -0.2335 5 C4 0.1085 -2.7470 -0.0134 C.2 1 <0> 0.5849 6 O1 0.1738 -3.9638 -0.0207 O.2 1 <0> -0.5584 7 N2 1.2345 -2.0037 -0.0147 N.am 1 <0> -0.5573 8 C5 1.1774 -0.6607 -0.0127 C.2 1 <0> 0.7079 9 O2 2.2129 -0.0231 -0.0196 O.2 1 <0> -0.5669 10 C6 2.5390 -2.6704 -0.0241 C.3 1 <0> 0.0905 11 N3 -2.4594 -2.5354 0.0000 N.pl3 1 <0> -0.5877 12 H1 -2.7649 -3.4560 -0.0032 H 1 <0> 0.4098 13 C7 -3.2362 -1.4288 0.0098 C.2 1 <0> 0.5685 14 O3 -4.5878 -1.4253 0.0169 O.3 1 <0> -0.6864 15 N4 -2.4747 -0.3563 0.0120 N.2 1 <0> -0.5795 16 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0926 17 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0730 18 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0730 19 H5 2.3948 -3.7508 -0.0290 H 1 <0> 0.0970 20 H6 3.0923 -2.3736 -0.9151 H 1 <0> 0.0713 21 H7 3.1004 -2.3827 0.8648 H 1 <0> 0.0712 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 8 am 6 2 3 1 7 3 15 1 8 3 4 2 9 4 5 1 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 am 14 7 10 1 15 8 9 2 16 10 19 1 17 10 20 1 18 10 21 1 19 11 12 1 20 11 13 1 21 13 14 1 22 13 15 2 @MOLECULE ZINC03869626 23 23 0 0 0 SMALL USER_CHARGES 4-hydroxy-4-(3-pyridyl)butanoic acid @ATOM 1 C1 1.1003 3.6060 0.0104 C.ar 1 <0> -0.1712 2 C2 1.1674 2.2209 0.0028 C.ar 1 <0> -0.0686 3 C3 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1547 4 C4 -1.2197 2.1864 0.0196 C.ar 1 <0> 0.1060 5 N1 -1.2455 3.5046 0.0314 N.ar 1 <0> -0.4831 6 C5 -0.1375 4.2200 0.0251 C.ar 1 <0> 0.0877 7 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1469 8 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.1070 9 C7 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.1227 10 C8 -0.0835 -2.0482 1.4362 C.3 1 <0> -0.1533 11 C9 -0.3100 -2.5613 2.8349 C.2 1 <0> 0.4574 12 O1 -0.5612 -1.7881 3.7288 O.co2 1 <0> -0.6434 13 O2 -1.0317 -0.4897 -0.8568 O.3 1 <0> -0.5531 14 H2 2.0040 4.1973 0.0046 H 1 <0> 0.1342 15 H3 2.1208 1.7137 -0.0083 H 1 <0> 0.1358 16 H4 -2.1480 1.6343 0.0214 H 1 <0> 0.1529 17 H5 -0.1984 5.2983 0.0311 H 1 <0> 0.1535 18 H6 0.5080 -0.0841 2.0945 H 1 <0> 0.0709 19 H7 -1.2305 -0.2521 1.7513 H 1 <0> 0.0669 20 H8 -0.8194 -2.4891 0.7638 H 1 <0> 0.0713 21 H9 0.9191 -2.3211 1.1069 H 1 <0> 0.0631 22 H10 -1.9216 -0.2179 -0.5938 H 1 <0> 0.3725 23 O3 -0.2328 -3.8773 3.0877 O.co2 1 <0> -0.7761 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 1 13 7 9 1 14 7 13 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 23 1 23 13 22 1 @MOLECULE ZINC03869627 23 23 0 0 0 SMALL USER_CHARGES 4-hydroxy-4-(3-pyridyl)butanoic acid @ATOM 1 C1 3.5562 1.5722 -3.0162 C.ar 1 <0> -0.1707 2 C2 2.8901 2.0112 -1.8819 C.ar 1 <0> -0.0689 3 C3 2.0284 1.1339 -1.2418 C.ar 1 <0> -0.1545 4 C4 1.8541 -0.1362 -1.7584 C.ar 1 <0> 0.1051 5 N1 2.5003 -0.5178 -2.8426 N.ar 1 <0> -0.4831 6 C5 3.3316 0.2879 -3.4742 C.ar 1 <0> 0.0874 7 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1468 8 H1 1.1856 2.6471 0.0050 H 1 <0> 0.1075 9 C7 2.0636 1.1140 1.2377 C.3 1 <0> -0.1224 10 C8 1.3768 1.6551 2.4933 C.3 1 <0> -0.1533 11 C9 2.1424 1.2140 3.7141 C.2 1 <0> 0.4575 12 O1 3.1353 0.5364 3.5924 O.co2 1 <0> -0.6434 13 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5532 14 H2 4.2382 2.2273 -3.5378 H 1 <0> 0.1343 15 H3 3.0425 3.0112 -1.5035 H 1 <0> 0.1360 16 H4 1.1812 -0.8242 -1.2682 H 1 <0> 0.1528 17 H5 3.8431 -0.0601 -4.3594 H 1 <0> 0.1535 18 H6 2.0879 0.0250 1.2775 H 1 <0> 0.0668 19 H7 3.0822 1.4985 1.1863 H 1 <0> 0.0710 20 H8 1.3525 2.7441 2.4534 H 1 <0> 0.0632 21 H9 0.3582 1.2705 2.5446 H 1 <0> 0.0714 22 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3725 23 O3 1.7211 1.5739 4.9367 O.co2 1 <0> -0.7761 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 1 13 7 9 1 14 7 13 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 23 1 23 13 22 1 @MOLECULE ZINC40164743 120 119 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1213 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1212 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1206 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> -0.1207 7 C7 2.2636 -4.5842 3.7038 C.3 1 <0> -0.1205 8 C8 2.2843 -6.1141 3.6954 C.3 1 <0> -0.1207 9 C9 3.0243 -6.6209 4.9349 C.3 1 <0> -0.1205 10 C10 3.0450 -8.1508 4.9265 C.3 1 <0> -0.1208 11 C11 3.7850 -8.6576 6.1660 C.3 1 <0> -0.1203 12 C12 3.8058 -10.1874 6.1576 C.3 1 <0> -0.1210 13 C13 4.5458 -10.6943 7.3971 C.3 1 <0> -0.1201 14 C14 4.5665 -12.2241 7.3887 C.3 1 <0> -0.1205 15 C15 5.3065 -12.7309 8.6282 C.3 1 <0> -0.1194 16 C16 5.3273 -14.2608 8.6198 C.3 1 <0> -0.1102 17 C17 6.0673 -14.7676 9.8593 C.3 1 <0> -0.1103 18 C18 6.0877 -16.2744 9.8511 C.2 1 <0> 0.4563 19 O1 5.5641 -16.8808 8.9465 O.2 1 <0> -0.5156 20 O2 6.6876 -16.9430 10.8485 O.3 1 <0> -0.3126 21 C19 6.6689 -18.3701 10.7763 C.3 1 <0> 0.0732 22 C20 7.3953 -18.9517 11.9907 C.3 1 <0> 0.0907 23 H1 7.3047 -20.0379 11.9824 H 1 <0> 0.1168 24 C21 6.7703 -18.3976 13.2725 C.3 1 <0> 0.0604 25 O3 6.7843 -16.9693 13.2304 O.3 1 <0> -0.5423 26 O4 8.7764 -18.5886 11.9386 O.3 1 <0> -0.3312 27 C22 9.6522 -19.4420 12.4921 C.2 1 <0> 0.4588 28 O5 9.2592 -20.4635 13.0039 O.2 1 <0> -0.5085 29 C23 11.1256 -19.1261 12.4752 C.3 1 <0> -0.1135 30 C24 11.8968 -20.2528 13.1657 C.3 1 <0> -0.1099 31 C25 13.3927 -19.9320 13.1486 C.3 1 <0> -0.1200 32 C26 14.1638 -21.0587 13.8391 C.3 1 <0> -0.1203 33 C27 15.6597 -20.7379 13.8220 C.3 1 <0> -0.1203 34 C28 16.4309 -21.8646 14.5125 C.3 1 <0> -0.1210 35 C29 17.9268 -21.5438 14.4953 C.3 1 <0> -0.1204 36 C30 18.6979 -22.6705 15.1858 C.3 1 <0> -0.1208 37 C31 20.1938 -22.3498 15.1687 C.3 1 <0> -0.1205 38 C32 20.9650 -23.4765 15.8592 C.3 1 <0> -0.1206 39 C33 22.4609 -23.1557 15.8420 C.3 1 <0> -0.1205 40 C34 23.2320 -24.2824 16.5326 C.3 1 <0> -0.1206 41 C35 24.7279 -23.9616 16.5154 C.3 1 <0> -0.1207 42 C36 25.4990 -25.0883 17.2059 C.3 1 <0> -0.1212 43 C37 26.9949 -24.7675 17.1888 C.3 1 <0> -0.1213 44 C38 27.7661 -25.8942 17.8793 C.3 1 <0> -0.1262 45 C39 29.2620 -25.5735 17.8621 C.3 1 <0> -0.1543 46 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0533 47 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0534 48 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 49 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 50 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 51 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0605 52 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.0605 53 H9 -0.2598 -2.4180 1.2409 H 1 <0> 0.0605 54 H10 1.2730 -2.3923 0.3363 H 1 <0> 0.0605 55 H11 2.5254 -2.1703 2.4649 H 1 <0> 0.0604 56 H12 0.9926 -2.1961 3.3695 H 1 <0> 0.0604 57 H13 0.5010 -4.4547 2.4720 H 1 <0> 0.0603 58 H14 2.0337 -4.4289 1.5675 H 1 <0> 0.0604 59 H15 3.2861 -4.2070 3.6960 H 1 <0> 0.0603 60 H16 1.7534 -4.2327 4.6006 H 1 <0> 0.0603 61 H17 1.2617 -6.4914 3.7031 H 1 <0> 0.0603 62 H18 2.7945 -6.4656 2.7986 H 1 <0> 0.0603 63 H19 4.0469 -6.2436 4.9271 H 1 <0> 0.0603 64 H20 2.5141 -6.2694 5.8317 H 1 <0> 0.0602 65 H21 2.0224 -8.5280 4.9342 H 1 <0> 0.0603 66 H22 3.5552 -8.5023 4.0297 H 1 <0> 0.0603 67 H23 4.8076 -8.2803 6.1583 H 1 <0> 0.0604 68 H24 3.2748 -8.3061 7.0628 H 1 <0> 0.0603 69 H25 2.7832 -10.5647 6.1653 H 1 <0> 0.0605 70 H26 4.3160 -10.5389 5.2608 H 1 <0> 0.0606 71 H27 5.5684 -10.3170 7.3894 H 1 <0> 0.0611 72 H28 4.0356 -10.3427 8.2939 H 1 <0> 0.0609 73 H29 3.5439 -12.6014 7.3964 H 1 <0> 0.0622 74 H30 5.0767 -12.5756 6.4919 H 1 <0> 0.0623 75 H31 6.3291 -12.3537 8.6205 H 1 <0> 0.0646 76 H32 4.7963 -12.3794 9.5250 H 1 <0> 0.0643 77 H33 4.3047 -14.6381 8.6275 H 1 <0> 0.0708 78 H34 5.8375 -14.6123 7.7230 H 1 <0> 0.0710 79 H35 7.0898 -14.3903 9.8516 H 1 <0> 0.1051 80 H36 5.5571 -14.4161 10.7561 H 1 <0> 0.1056 81 H37 5.6366 -18.7200 10.7684 H 1 <0> 0.0874 82 H38 7.1694 -18.6942 9.8638 H 1 <0> 0.0765 83 H39 5.7417 -18.7485 13.3564 H 1 <0> 0.0623 84 H40 7.3429 -18.7413 14.1340 H 1 <0> 0.0534 85 H41 6.4023 -16.5490 14.0130 H 1 <0> 0.3747 86 H42 11.4653 -19.0323 11.4438 H 1 <0> 0.1068 87 H43 11.3023 -18.1886 13.0026 H 1 <0> 0.1078 88 H44 11.5571 -20.3465 14.1972 H 1 <0> 0.0719 89 H45 11.7202 -21.1902 12.6384 H 1 <0> 0.0720 90 H46 13.7324 -19.8383 12.1171 H 1 <0> 0.0649 91 H47 13.5693 -18.9945 13.6759 H 1 <0> 0.0650 92 H48 13.8241 -21.1524 14.8706 H 1 <0> 0.0624 93 H49 13.9872 -21.9962 13.3118 H 1 <0> 0.0625 94 H50 15.9994 -20.6442 12.7905 H 1 <0> 0.0611 95 H51 15.8364 -19.8005 14.3493 H 1 <0> 0.0612 96 H52 16.0912 -21.9583 15.5439 H 1 <0> 0.0606 97 H53 16.2542 -22.8021 13.9852 H 1 <0> 0.0606 98 H54 18.2665 -21.4501 13.4639 H 1 <0> 0.0604 99 H55 18.1034 -20.6064 15.0226 H 1 <0> 0.0604 100 H56 18.3582 -22.7643 16.2173 H 1 <0> 0.0603 101 H57 18.5213 -23.6080 14.6585 H 1 <0> 0.0603 102 H58 20.5335 -22.2560 14.1372 H 1 <0> 0.0603 103 H59 20.3704 -21.4123 15.6960 H 1 <0> 0.0603 104 H60 20.6253 -23.5702 16.8907 H 1 <0> 0.0603 105 H61 20.7883 -24.4139 15.3319 H 1 <0> 0.0603 106 H62 22.8005 -23.0620 14.8106 H 1 <0> 0.0603 107 H63 22.6375 -22.2182 16.3694 H 1 <0> 0.0603 108 H64 22.8923 -24.3761 17.5640 H 1 <0> 0.0604 109 H65 23.0554 -25.2198 16.0052 H 1 <0> 0.0603 110 H66 25.0676 -23.8679 15.4839 H 1 <0> 0.0604 111 H67 24.9045 -23.0241 17.0427 H 1 <0> 0.0604 112 H68 25.1593 -25.1820 18.2374 H 1 <0> 0.0605 113 H69 25.3224 -26.0258 16.6786 H 1 <0> 0.0605 114 H70 27.3346 -24.6738 16.1573 H 1 <0> 0.0605 115 H71 27.1716 -23.8301 17.7161 H 1 <0> 0.0605 116 H72 27.4264 -25.9880 18.9107 H 1 <0> 0.0602 117 H73 27.5894 -26.8317 17.3520 H 1 <0> 0.0602 118 H74 29.6017 -25.4797 16.8307 H 1 <0> 0.0533 119 H75 29.4386 -24.6360 18.3894 H 1 <0> 0.0533 120 H76 29.8113 -26.3761 18.3541 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 49 1 7 2 50 1 8 3 4 1 9 3 51 1 10 3 52 1 11 4 5 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 56 1 17 6 7 1 18 6 57 1 19 6 58 1 20 7 8 1 21 7 59 1 22 7 60 1 23 8 9 1 24 8 61 1 25 8 62 1 26 9 10 1 27 9 63 1 28 9 64 1 29 10 11 1 30 10 65 1 31 10 66 1 32 11 12 1 33 11 67 1 34 11 68 1 35 12 13 1 36 12 69 1 37 12 70 1 38 13 14 1 39 13 71 1 40 13 72 1 41 14 15 1 42 14 73 1 43 14 74 1 44 15 16 1 45 15 75 1 46 15 76 1 47 16 17 1 48 16 77 1 49 16 78 1 50 17 18 1 51 17 79 1 52 17 80 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 81 1 58 21 82 1 59 22 23 1 60 22 24 1 61 22 26 1 62 24 25 1 63 24 83 1 64 24 84 1 65 25 85 1 66 26 27 1 67 27 28 2 68 27 29 1 69 29 30 1 70 29 86 1 71 29 87 1 72 30 31 1 73 30 88 1 74 30 89 1 75 31 32 1 76 31 90 1 77 31 91 1 78 32 33 1 79 32 92 1 80 32 93 1 81 33 34 1 82 33 94 1 83 33 95 1 84 34 35 1 85 34 96 1 86 34 97 1 87 35 36 1 88 35 98 1 89 35 99 1 90 36 37 1 91 36 100 1 92 36 101 1 93 37 38 1 94 37 102 1 95 37 103 1 96 38 39 1 97 38 104 1 98 38 105 1 99 39 40 1 100 39 106 1 101 39 107 1 102 40 41 1 103 40 108 1 104 40 109 1 105 41 42 1 106 41 110 1 107 41 111 1 108 42 43 1 109 42 112 1 110 42 113 1 111 43 44 1 112 43 114 1 113 43 115 1 114 44 45 1 115 44 116 1 116 44 117 1 117 45 118 1 118 45 119 1 119 45 120 1 @MOLECULE ZINC03869638 37 37 0 0 0 SMALL USER_CHARGES 1-(3-chlorophenyl)-2-tert-butylamino-propan-1-ol @ATOM 1 C1 2.0252 -0.9572 0.4455 C.3 1 <0> -0.1794 2 C2 0.5831 -0.7049 0.8900 C.3 1 <0> -0.0092 3 H1 0.5831 -0.1051 1.8001 H 1 <0> 0.1524 4 C3 -0.1085 -2.0425 1.1606 C.3 1 <0> 0.1383 5 H2 0.3717 -2.5354 2.0059 H 1 <0> 0.1545 6 C4 -1.5616 -1.8013 1.4791 C.ar 1 <0> -0.1414 7 C5 -2.4823 -1.6773 0.4551 C.ar 1 <0> -0.1521 8 C6 -3.8160 -1.4608 0.7465 C.ar 1 <0> -0.0817 9 C7 -4.2284 -1.3578 2.0619 C.ar 1 <0> -0.0943 10 C8 -3.3069 -1.4766 3.0867 C.ar 1 <0> -0.0191 11 C9 -1.9727 -1.6985 2.7945 C.ar 1 <0> -0.0904 12 Cl1 -3.8240 -1.3467 4.7388 Cl 1 <0> -0.0374 13 O1 -0.0063 -2.8744 0.0033 O.3 1 <0> -0.5246 14 C10 -0.2604 1.4414 0.1520 C.3 1 <0> 0.0596 15 C11 1.1339 2.0473 0.3239 C.3 1 <0> -0.1781 16 C12 -0.9918 2.1590 -0.9843 C.3 1 <0> -0.1781 17 C13 -1.0514 1.6052 1.4513 C.3 1 <0> -0.1766 18 H3 2.0244 -1.4782 -0.5119 H 1 <0> 0.0886 19 H4 2.5449 -0.0048 0.3404 H 1 <0> 0.0882 20 H5 2.5337 -1.5682 1.1913 H 1 <0> 0.1097 21 H6 -2.1598 -1.7533 -0.5728 H 1 <0> 0.1266 22 H7 -4.5353 -1.3678 -0.0537 H 1 <0> 0.1467 23 H8 -5.2698 -1.1842 2.2894 H 1 <0> 0.1476 24 H9 -1.2529 -1.7917 3.5942 H 1 <0> 0.1454 25 H10 -0.4133 -2.4979 -0.7890 H 1 <0> 0.3688 26 H11 1.6965 1.9332 -0.6027 H 1 <0> 0.0834 27 H12 1.0426 3.1063 0.5654 H 1 <0> 0.1062 28 H13 1.6561 1.5342 1.1315 H 1 <0> 0.0833 29 H14 -1.9851 1.7273 -1.1067 H 1 <0> 0.0803 30 H15 -1.0830 3.2186 -0.7456 H 1 <0> 0.1087 31 H16 -0.4282 2.0423 -1.9100 H 1 <0> 0.0833 32 H17 -0.4761 1.1947 2.2812 H 1 <0> 0.0813 33 H18 -1.2420 2.6635 1.6297 H 1 <0> 0.1076 34 H19 -1.9997 1.0740 1.3688 H 1 <0> 0.0790 35 N1 -0.1412 0.0087 -0.1786 N.4 1 <0> -0.5234 36 H20 -1.0800 -0.3948 -0.2793 H 1 <0> 0.4177 37 H21 0.3718 -0.0935 -1.0621 H 1 <0> 0.4286 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 35 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 22 1 17 9 10 ar 18 9 23 1 19 10 11 ar 20 10 12 1 21 11 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 17 1 26 14 35 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 35 36 1 37 35 37 1 @MOLECULE ZINC01715917 30 31 0 0 0 SMALL USER_CHARGES 1,2-dimethyl-3,4-dihydro-1H-isoquinoline-6,7-diol @ATOM 1 C1 -2.0474 4.8194 -0.0831 C.3 1 <0> -0.1846 2 C2 -1.9673 3.3095 0.1504 C.3 1 <0> 0.0856 3 H1 -2.9303 2.9530 0.5160 H 1 <0> 0.1464 4 C3 -1.6424 2.6211 -1.1497 C.ar 1 <0> -0.1230 5 C4 -2.2844 3.0532 -2.3017 C.ar 1 <0> -0.1067 6 C5 -2.0250 2.4465 -3.5173 C.ar 1 <0> 0.0978 7 C6 -1.1139 1.3962 -3.5836 C.ar 1 <0> 0.1122 8 C7 -0.4750 0.9701 -2.4330 C.ar 1 <0> -0.1193 9 C8 -0.7377 1.5831 -1.2165 C.ar 1 <0> -0.0819 10 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1067 11 C10 -0.7241 1.5768 1.2691 C.3 1 <0> 0.0006 12 C11 -1.2872 3.6160 2.4515 C.3 1 <0> -0.0453 13 O1 -0.8535 0.7915 -4.7735 O.3 1 <0> -0.4815 14 O2 -2.6568 2.8746 -4.6429 O.3 1 <0> -0.4807 15 H2 -2.8273 5.0332 -0.8140 H 1 <0> 0.1076 16 H3 -2.2824 5.3204 0.8560 H 1 <0> 0.0878 17 H4 -1.0896 5.1805 -0.4577 H 1 <0> 0.0841 18 H5 -2.9913 3.8680 -2.2487 H 1 <0> 0.1462 19 H6 0.2324 0.1556 -2.4820 H 1 <0> 0.1463 20 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1253 21 H8 1.0105 1.4616 0.0003 H 1 <0> 0.1057 22 H9 -1.6856 1.0728 1.3668 H 1 <0> 0.1340 23 H10 -0.1070 1.3670 2.1428 H 1 <0> 0.1388 24 H11 -2.2319 3.1954 2.7960 H 1 <0> 0.1246 25 H12 -0.5042 3.3923 3.1761 H 1 <0> 0.1262 26 H13 -1.3872 4.6963 2.3465 H 1 <0> 0.1252 27 H14 -0.1253 1.1925 -5.2674 H 1 <0> 0.4004 28 H15 -2.1861 3.5741 -5.1163 H 1 <0> 0.3987 29 N1 -0.9146 3.0360 1.1422 N.4 1 <0> -0.3930 30 H16 -0.0361 3.4631 0.8258 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 13 1 16 8 9 ar 17 8 19 1 18 9 10 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 29 1 25 12 24 1 26 12 25 1 27 12 26 1 28 12 29 1 29 13 27 1 30 14 28 1 31 29 30 1 @MOLECULE ZINC03869639 37 37 0 0 0 SMALL USER_CHARGES 1-(3-chlorophenyl)-2-tert-butylamino-propan-1-ol @ATOM 1 C1 -1.6414 2.6114 -1.3189 C.3 1 <0> -0.2033 2 C2 -1.0227 1.2130 -1.2691 C.3 1 <0> -0.0102 3 H1 -0.5528 0.9893 -2.2268 H 1 <0> 0.1522 4 C3 -2.1162 0.1814 -0.9843 C.3 1 <0> 0.1414 5 H2 -1.6640 -0.8027 -0.8607 H 1 <0> 0.1335 6 C4 -3.0868 0.1471 -2.1365 C.ar 1 <0> -0.1271 7 C5 -2.9922 -0.8491 -3.0906 C.ar 1 <0> -0.0978 8 C6 -3.8821 -0.8812 -4.1477 C.ar 1 <0> -0.0966 9 C7 -4.8674 0.0828 -4.2516 C.ar 1 <0> -0.0916 10 C8 -4.9626 1.0798 -3.2974 C.ar 1 <0> -0.0308 11 C9 -4.0749 1.1081 -2.2363 C.ar 1 <0> -0.1026 12 Cl1 -6.1993 2.2910 -3.4275 Cl 1 <0> -0.0481 13 O1 -2.8098 0.5405 0.2123 O.3 1 <0> -0.5438 14 C10 1.3351 1.3843 -0.7456 C.3 1 <0> 0.0581 15 C11 1.3669 2.7121 -1.5051 C.3 1 <0> -0.1832 16 C12 2.3453 1.4292 0.4026 C.3 1 <0> -0.1771 17 C13 1.6963 0.2430 -1.6984 C.3 1 <0> -0.1776 18 H3 -0.8496 3.3564 -1.3974 H 1 <0> 0.0975 19 H4 -2.2988 2.6873 -2.1850 H 1 <0> 0.1117 20 H5 -2.2166 2.7869 -0.4098 H 1 <0> 0.0848 21 H6 -2.2224 -1.6023 -3.0100 H 1 <0> 0.1345 22 H7 -3.8079 -1.6598 -4.8925 H 1 <0> 0.1430 23 H8 -5.5629 0.0574 -5.0775 H 1 <0> 0.1433 24 H9 -4.1515 1.8837 -1.4886 H 1 <0> 0.1335 25 H10 -3.2378 1.4068 0.1739 H 1 <0> 0.3871 26 H11 1.2410 3.5358 -0.8024 H 1 <0> 0.0839 27 H12 2.3235 2.8147 -2.0175 H 1 <0> 0.1048 28 H13 0.5590 2.7318 -2.2366 H 1 <0> 0.0847 29 H14 2.3226 0.4833 0.9437 H 1 <0> 0.0826 30 H15 3.3450 1.5940 0.0007 H 1 <0> 0.1066 31 H16 2.0879 2.2423 1.0814 H 1 <0> 0.0822 32 H17 1.0118 0.2474 -2.5466 H 1 <0> 0.0801 33 H18 2.7176 0.3768 -2.0550 H 1 <0> 0.1069 34 H19 1.6169 -0.7083 -1.1723 H 1 <0> 0.0826 35 N1 -0.0145 1.1604 -0.1937 N.4 1 <0> -0.5086 36 H20 -0.0475 0.2384 0.2568 H 1 <0> 0.4315 37 H21 -0.2215 1.8881 0.5005 H 1 <0> 0.4319 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 35 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 22 1 17 9 10 ar 18 9 23 1 19 10 11 ar 20 10 12 1 21 11 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 17 1 26 14 35 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 35 36 1 37 35 37 1 @MOLECULE ZINC03869640 36 36 0 0 0 SMALL USER_CHARGES 1-(3-chlorophenyl)-2-(2-hydroxy-1,1-dimethyl-ethyl)amino-propan-1-one @ATOM 1 C1 1.7975 -3.6482 1.5503 C.3 1 <0> -0.1818 2 C2 2.1564 -3.3239 0.0987 C.3 1 <0> -0.0101 3 H1 3.0280 -2.8344 0.0722 H 1 <0> 0.1457 4 C3 1.0757 -2.4652 -0.5061 C.2 1 <0> 0.3990 5 O1 0.2329 -2.9649 -1.2204 O.2 1 <0> -0.4231 6 C4 1.0433 -1.0200 -0.2299 C.ar 1 <0> -0.1750 7 C5 0.0419 -0.2197 -0.7895 C.ar 1 <0> -0.0400 8 C6 0.0174 1.1333 -0.5260 C.ar 1 <0> -0.1096 9 C7 0.9804 1.7010 0.2901 C.ar 1 <0> -0.0555 10 C8 1.9756 0.9159 0.8481 C.ar 1 <0> -0.0468 11 C9 2.0132 -0.4402 0.5936 C.ar 1 <0> -0.0697 12 Cl1 3.1785 1.6391 1.8697 Cl 1 <0> -0.0401 13 C10 3.6393 -4.7426 -1.1861 C.3 1 <0> 0.0548 14 C11 4.6316 -4.7496 -0.0216 C.3 1 <0> -0.1719 15 C12 3.7340 -6.0678 -1.9448 C.3 1 <0> -0.1697 16 C13 3.9724 -3.5879 -2.1331 C.3 1 <0> 0.0652 17 O2 5.2805 -3.7792 -2.6757 O.3 1 <0> -0.5488 18 H2 2.6042 -4.2237 2.0041 H 1 <0> 0.1044 19 H3 1.6558 -2.7209 2.1054 H 1 <0> 0.1162 20 H4 0.8767 -4.2309 1.5754 H 1 <0> 0.0956 21 H5 -0.7107 -0.6608 -1.4262 H 1 <0> 0.1478 22 H6 -0.7528 1.7528 -0.9612 H 1 <0> 0.1518 23 H7 0.9560 2.7616 0.4923 H 1 <0> 0.1506 24 H8 2.7897 -1.0516 1.0290 H 1 <0> 0.1409 25 H9 4.3633 -5.5399 0.6796 H 1 <0> 0.0851 26 H10 5.6373 -4.9276 -0.4022 H 1 <0> 0.1160 27 H11 4.6010 -3.7863 0.4876 H 1 <0> 0.0785 28 H12 3.0889 -6.0309 -2.8227 H 1 <0> 0.0820 29 H13 4.7646 -6.2344 -2.2581 H 1 <0> 0.1167 30 H14 3.4158 -6.8825 -1.2942 H 1 <0> 0.0837 31 H15 3.2435 -3.5604 -2.9430 H 1 <0> 0.0688 32 H16 3.9410 -2.6469 -1.5838 H 1 <0> 0.0641 33 H17 5.5586 -3.0829 -3.2864 H 1 <0> 0.4063 34 N1 2.2678 -4.5789 -0.6683 N.4 1 <0> -0.5073 35 H18 1.6092 -4.5543 -1.4556 H 1 <0> 0.4345 36 H19 2.0401 -5.3712 -0.0562 H 1 <0> 0.4417 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 34 1 8 4 5 2 9 4 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 12 1 20 11 24 1 21 13 14 1 22 13 15 1 23 13 16 1 24 13 34 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 17 1 32 16 31 1 33 16 32 1 34 17 33 1 35 34 35 1 36 34 36 1 @MOLECULE ZINC18825330 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3897 0.0097 C.ar 1 <0> -0.0898 2 C2 1.1691 2.0941 0.0021 C.ar 1 <0> -0.1444 3 C3 2.3804 1.4165 -0.0135 C.ar 1 <0> 0.1118 4 C4 2.4026 0.0286 -0.0217 C.ar 1 <0> -0.1437 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0707 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0391 7 C7 -1.2713 -0.7647 0.0106 C.2 1 <0> -0.2383 8 C8 -2.1308 -0.6985 -1.0391 C.2 1 <0> 0.1275 9 O1 -3.2790 -1.3788 -1.0759 O.3 1 <0> -0.2144 10 C9 -3.8133 -1.9283 0.0323 C.ar 1 <0> 0.1753 11 C10 -5.1371 -2.3448 0.0457 C.ar 1 <0> -0.1819 12 C11 -5.6741 -2.9171 1.1876 C.ar 1 <0> 0.1915 13 C12 -4.9001 -3.0841 2.3313 C.ar 1 <0> -0.2030 14 C13 -3.5799 -2.6737 2.3405 C.ar 1 <0> 0.2179 15 C14 -3.0336 -2.0875 1.1922 C.ar 1 <0> -0.2616 16 C15 -1.6367 -1.6192 1.1574 C.2 1 <0> 0.4330 17 O2 -0.8325 -1.9156 2.0245 O.2 1 <0> -0.4372 18 O3 -2.8202 -2.8370 3.4529 O.3 1 <0> -0.4757 19 O4 -6.9707 -3.3190 1.1905 O.3 1 <0> -0.4879 20 O5 3.5472 2.1134 -0.0214 O.3 1 <0> -0.4999 21 H1 -0.9590 1.9174 0.0260 H 1 <0> 0.1287 22 H2 1.1551 3.1740 0.0081 H 1 <0> 0.1326 23 H3 3.3466 -0.4958 -0.0346 H 1 <0> 0.1325 24 H4 1.2380 -1.7614 -0.0204 H 1 <0> 0.1278 25 H5 -1.8749 -0.0692 -1.8787 H 1 <0> 0.2021 26 H6 -5.7497 -2.2223 -0.8352 H 1 <0> 0.1539 27 H7 -5.3310 -3.5346 3.2132 H 1 <0> 0.1504 28 H8 -2.3502 -3.6814 3.4877 H 1 <0> 0.4050 29 H9 -7.0993 -4.2345 0.9070 H 1 <0> 0.4041 30 H10 3.8936 2.3103 0.8597 H 1 <0> 0.3934 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 26 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 28 1 31 19 29 1 32 20 30 1 @MOLECULE ZINC18181336 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1857 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0889 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1763 5 H2 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1178 6 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.0277 7 N1 -0.2810 -2.6542 -0.0042 N.2 1 <0> -0.3465 8 C5 -0.2026 -4.0140 -0.0477 C.2 1 <0> -0.2171 9 C6 1.0071 -4.6895 0.2108 C.2 1 <0> 0.5784 10 O1 2.0249 -4.0707 0.4744 O.2 1 <0> -0.5112 11 N2 1.0110 -6.0397 0.1599 N.am 1 <0> -0.6596 12 H3 1.8323 -6.5257 0.3337 H 1 <0> 0.4160 13 C7 -0.1290 -6.7225 -0.1331 C.2 1 <0> 0.6753 14 N3 -1.2662 -6.1023 -0.3810 N.2 1 <0> -0.6133 15 C8 -1.3399 -4.7738 -0.3535 C.2 1 <0> 0.4684 16 N4 -2.5179 -4.1055 -0.6309 N.pl3 1 <0> -0.7017 17 C9 -2.7176 -2.7946 0.0130 C.3 1 <0> 0.1386 18 N5 -0.0943 -8.0905 -0.1721 N.pl3 1 <0> -0.8109 19 O2 -2.1022 -0.0728 1.1886 O.3 1 <0> -0.5451 20 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5477 21 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0572 22 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0618 23 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0707 24 H7 -3.1859 -4.4854 -1.2228 H 1 <0> 0.4164 25 H8 -3.0498 -2.9365 1.0414 H 1 <0> 0.0755 26 H9 -3.4686 -2.2294 -0.5389 H 1 <0> 0.1027 27 H10 0.7352 -8.5600 0.0078 H 1 <0> 0.4193 28 H11 -0.8993 -8.5903 -0.3796 H 1 <0> 0.4317 29 H12 -1.6869 -0.3571 2.0143 H 1 <0> 0.3798 30 H13 1.5879 -0.1667 -1.2470 H 1 <0> 0.3764 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 6 1 10 4 19 1 11 6 17 1 12 6 7 2 13 7 8 1 14 8 15 2 15 8 9 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 13 1 20 13 14 2 21 13 18 1 22 14 15 1 23 15 16 1 24 16 17 1 25 16 24 1 26 17 25 1 27 17 26 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC05923201 50 52 0 0 0 SMALL USER_CHARGES 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.2881 -4.8349 2.3582 C.ar 1 <0> -0.0764 2 C2 -1.2817 -4.2424 1.6096 C.ar 1 <0> -0.1461 3 C3 -1.9092 -4.9553 0.5959 C.ar 1 <0> 0.1094 4 C4 -1.5357 -6.2662 0.3289 C.ar 1 <0> -0.1468 5 C5 -0.5395 -6.8654 1.0686 C.ar 1 <0> -0.0921 6 C6 0.0952 -6.1520 2.0894 C.ar 1 <0> -0.0720 7 C7 1.1607 -6.7883 2.8837 C.2 1 <0> -0.0982 8 C8 2.2349 -6.0755 3.2591 C.2 1 <0> -0.1084 9 C9 2.4486 -4.7225 2.7149 C.ar 1 <0> -0.0093 10 C10 2.9503 -3.7086 3.5346 C.ar 1 <0> -0.1695 11 C11 3.1488 -2.4393 3.0188 C.ar 1 <0> 0.1436 12 C12 2.8556 -2.1747 1.6883 C.ar 1 <0> -0.2108 13 C13 2.3517 -3.1768 0.8717 C.ar 1 <0> 0.1455 14 C14 2.1496 -4.4498 1.3782 C.ar 1 <0> -0.1338 15 O1 2.0612 -2.9102 -0.4289 O.3 1 <0> -0.2897 16 C15 2.2938 -1.5761 -0.8853 C.3 1 <0> 0.2258 17 H1 1.8325 -0.8701 -0.1946 H 1 <0> 0.0673 18 C16 1.6844 -1.3996 -2.2785 C.3 1 <0> 0.0671 19 H2 0.6050 -1.5420 -2.2247 H 1 <0> 0.0733 20 C17 1.9897 0.0132 -2.7856 C.3 1 <0> 0.0797 21 H3 1.5166 0.7455 -2.1315 H 1 <0> 0.0796 22 C18 3.5063 0.2280 -2.7830 C.3 1 <0> 0.0906 23 H4 3.7300 1.2497 -3.0899 H 1 <0> 0.0754 24 C19 4.0454 -0.0114 -1.3702 C.3 1 <0> 0.1115 25 H5 3.6074 0.7152 -0.6859 H 1 <0> 0.0798 26 O2 3.7004 -1.3322 -0.9477 O.3 1 <0> -0.3618 27 C20 5.5676 0.1426 -1.3720 C.3 1 <0> 0.0903 28 O3 6.0590 0.0332 -0.0347 O.3 1 <0> -0.5686 29 O4 4.1202 -0.6897 -3.6902 O.3 1 <0> -0.5282 30 O5 1.4880 0.1627 -4.1152 O.3 1 <0> -0.5458 31 O6 2.2487 -2.3604 -3.1731 O.3 1 <0> -0.5208 32 O7 3.6369 -1.4521 3.8152 O.3 1 <0> -0.4978 33 O8 -2.8916 -4.3686 -0.1363 O.3 1 <0> -0.5008 34 H6 0.1964 -4.2812 3.1489 H 1 <0> 0.1270 35 H7 -1.5755 -3.2234 1.8136 H 1 <0> 0.1256 36 H8 -2.0267 -6.8166 -0.4600 H 1 <0> 0.1291 37 H9 -0.2493 -7.8845 0.8598 H 1 <0> 0.1294 38 H10 1.0777 -7.8280 3.1638 H 1 <0> 0.1326 39 H11 2.9423 -6.4936 3.9599 H 1 <0> 0.1345 40 H12 3.1826 -3.9146 4.5690 H 1 <0> 0.1330 41 H13 3.0163 -1.1844 1.2884 H 1 <0> 0.1337 42 H14 1.7619 -5.2304 0.7405 H 1 <0> 0.1346 43 H15 6.0112 -0.6402 -1.9873 H 1 <0> 0.0700 44 H16 5.8336 1.1185 -1.7782 H 1 <0> 0.0646 45 H17 7.0191 0.1213 0.0400 H 1 <0> 0.3838 46 H18 3.8210 -0.5978 -4.6051 H 1 <0> 0.3854 47 H19 0.5329 0.0328 -4.1922 H 1 <0> 0.3874 48 H20 2.0935 -3.2788 -2.9130 H 1 <0> 0.3817 49 H21 4.6018 -1.3885 3.8162 H 1 <0> 0.3950 50 H22 -3.7790 -4.4880 0.2288 H 1 <0> 0.3909 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 38 1 15 8 9 1 16 8 39 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 40 1 21 11 12 ar 22 11 32 1 23 12 13 ar 24 12 41 1 25 13 14 ar 26 13 15 1 27 14 42 1 28 15 16 1 29 16 17 1 30 16 26 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 31 1 35 20 21 1 36 20 22 1 37 20 30 1 38 22 23 1 39 22 24 1 40 22 29 1 41 24 25 1 42 24 26 1 43 24 27 1 44 27 28 1 45 27 43 1 46 27 44 1 47 28 45 1 48 29 46 1 49 30 47 1 50 31 48 1 51 32 49 1 52 33 50 1 @MOLECULE ZINC02566288 37 38 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-phenyl-propanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.5173 -4.7863 1.3469 C.ar 1 <0> -0.1067 2 C2 0.7129 -4.1800 1.5194 C.ar 1 <0> -0.1092 3 C3 0.8066 -2.8010 1.5441 C.ar 1 <0> -0.1366 4 C4 -0.3300 -2.0284 1.3953 C.ar 1 <0> -0.1202 5 C5 -1.5609 -2.6347 1.2275 C.ar 1 <0> -0.1035 6 C6 -1.6539 -4.0136 1.1985 C.ar 1 <0> -0.1069 7 C7 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.0921 8 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0224 9 H1 -0.7864 -0.3745 -0.6531 H 1 <0> 0.1563 10 C9 -0.0184 1.5028 0.0103 C.2 1 <0> 0.5153 11 O1 1.0236 2.1234 0.0037 O.2 1 <0> -0.5128 12 N1 -1.1946 2.1607 0.0195 N.am 1 <0> -0.5684 13 C10 -2.5293 1.5347 0.0159 C.3 1 <0> 0.0849 14 C11 -3.4661 2.6001 0.6434 C.3 1 <0> -0.1344 15 C12 -2.8744 3.9119 0.0632 C.3 1 <0> -0.1077 16 C13 -1.3591 3.6217 0.0282 C.3 1 <0> 0.0888 17 H2 -0.8804 4.0434 0.9120 H 1 <0> 0.0854 18 C14 -0.7494 4.2135 -1.2164 C.2 1 <0> 0.4638 19 O2 -0.2273 3.4937 -2.0344 O.co2 1 <0> -0.6299 20 H3 -0.5905 -5.8636 1.3276 H 1 <0> 0.1298 21 H4 1.6009 -4.7837 1.6353 H 1 <0> 0.1303 22 H5 1.7677 -2.3274 1.6792 H 1 <0> 0.1240 23 H6 -2.4494 -2.0310 1.1156 H 1 <0> 0.1306 24 H7 -2.6151 -4.4872 1.0634 H 1 <0> 0.1314 25 H8 0.6068 -0.2288 2.0574 H 1 <0> 0.1055 26 H9 -1.1526 -0.1051 1.8179 H 1 <0> 0.1228 27 H10 -2.8390 1.3074 -1.0041 H 1 <0> 0.0790 28 H11 -2.5252 0.6292 0.6228 H 1 <0> 0.0736 29 H12 -3.4014 2.5900 1.7314 H 1 <0> 0.0785 30 H13 -4.4950 2.4562 0.3134 H 1 <0> 0.0885 31 H14 -3.0904 4.7554 0.7189 H 1 <0> 0.0884 32 H15 -3.2552 4.0955 -0.9414 H 1 <0> 0.0809 33 H16 2.0536 -0.1430 0.1043 H 1 <0> 0.4404 34 H17 1.3222 -1.4794 -0.5627 H 1 <0> 0.4345 35 O3 -0.7862 5.5404 -1.4161 O.co2 1 <0> -0.7484 36 N2 1.3059 -0.4623 -0.5094 N.4 1 <0> -0.6274 37 H18 1.4550 -0.0751 -1.4486 H 1 <0> 0.4492 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 36 1 19 10 11 2 20 10 12 am 21 12 16 1 22 12 13 1 23 13 14 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 17 1 33 16 18 1 34 18 19 2 35 18 35 1 36 33 36 1 37 34 36 1 38 36 37 1 @MOLECULE ZINC18155852 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1859 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0896 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0570 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1753 5 H2 0.1910 -0.1364 -2.1398 H 1 <0> 0.1205 6 C4 0.7387 -2.0043 -1.2651 C.2 1 <0> 0.0296 7 N1 0.1902 -2.6463 -0.2929 N.2 1 <0> -0.3472 8 C5 0.2099 -4.0074 -0.2305 C.2 1 <0> -0.2173 9 C6 -0.6080 -4.7140 0.6741 C.2 1 <0> 0.5773 10 O1 -1.3545 -4.1218 1.4360 O.2 1 <0> -0.5081 11 N2 -0.5448 -6.0636 0.6760 N.am 1 <0> -0.6596 12 H3 -1.0982 -6.5707 1.2904 H 1 <0> 0.4158 13 C7 0.2892 -6.7166 -0.1782 C.2 1 <0> 0.6749 14 N3 1.0625 -6.0672 -1.0265 N.2 1 <0> -0.6132 15 C8 1.0549 -4.7373 -1.0775 C.2 1 <0> 0.4665 16 N4 1.8734 -4.0387 -1.9454 N.pl3 1 <0> -0.7019 17 C9 1.3951 -2.7254 -2.4140 C.3 1 <0> 0.1347 18 N5 0.3270 -8.0849 -0.1561 N.pl3 1 <0> -0.8111 19 O2 2.0588 -0.0029 -1.2669 O.3 1 <0> -0.5457 20 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5443 21 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0699 22 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0626 23 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0572 24 H7 2.7258 -4.3996 -2.2354 H 1 <0> 0.4163 25 H8 0.6727 -2.8626 -3.2186 H 1 <0> 0.0731 26 H9 2.2396 -2.1397 -2.7770 H 1 <0> 0.1083 27 H10 -0.2360 -8.5757 0.4628 H 1 <0> 0.4192 28 H11 0.9168 -8.5636 -0.7593 H 1 <0> 0.4316 29 H12 2.5880 -0.2852 -0.5084 H 1 <0> 0.3784 30 H13 -1.8531 -0.2245 0.7836 H 1 <0> 0.3764 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 6 1 10 4 19 1 11 6 17 1 12 6 7 2 13 7 8 1 14 8 15 2 15 8 9 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 13 1 20 13 14 2 21 13 18 1 22 14 15 1 23 15 16 1 24 16 17 1 25 16 24 1 26 17 25 1 27 17 26 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC18084566 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0336 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3765 3 C2 0.6518 -0.5703 -1.1379 C.3 1 <0> 0.1089 4 C3 -0.3723 -0.7855 -2.2540 C.3 1 <0> 0.0989 5 H1 -1.1518 -1.4633 -1.9062 H 1 <0> 0.0763 6 C4 0.3234 -1.3917 -3.4745 C.3 1 <0> 0.0901 7 H2 -0.4062 -1.5450 -4.2697 H 1 <0> 0.0669 8 C5 0.9489 -2.7342 -3.0905 C.3 1 <0> 0.0361 9 C6 1.9730 -2.5189 -1.9743 C.3 1 <0> 0.0500 10 H3 2.4186 -3.4753 -1.7007 H 1 <0> 0.0651 11 C7 1.2773 -1.9127 -0.7538 C.3 1 <0> 0.1233 12 H4 0.4978 -2.5905 -0.4060 H 1 <0> 0.0761 13 O2 2.2338 -1.7117 0.2887 O.3 1 <0> -0.5391 14 O3 2.9949 -1.6303 -2.4303 O.3 1 <0> -0.5272 15 O4 1.5986 -3.3004 -4.2303 O.3 1 <0> -0.5599 16 O5 1.3453 -0.5031 -3.9305 O.3 1 <0> -0.5310 17 O6 -0.9565 0.4683 -2.6127 O.3 1 <0> -0.5425 18 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0390 19 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0590 20 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.0814 21 H8 1.4313 0.1075 -1.4857 H 1 <0> 0.0967 22 H9 0.1694 -3.4120 -2.7426 H 1 <0> 0.0745 23 H10 2.6711 -2.5225 0.5829 H 1 <0> 0.3788 24 H11 3.4789 -1.9512 -3.2036 H 1 <0> 0.3760 25 H12 2.0185 -4.1546 -4.0598 H 1 <0> 0.3864 26 H13 1.8293 -0.8240 -4.7038 H 1 <0> 0.3793 27 H14 -1.6168 0.4076 -3.3166 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 11 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 6 1 11 4 17 1 12 6 7 1 13 6 8 1 14 6 16 1 15 8 9 1 16 8 15 1 17 8 22 1 18 9 10 1 19 9 11 1 20 9 14 1 21 11 12 1 22 11 13 1 23 13 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 @MOLECULE ZINC05923204 50 52 0 0 0 SMALL USER_CHARGES 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.3606 -6.5798 -0.1607 C.ar 1 <0> -0.0929 2 C2 1.2175 -5.9230 -1.3635 C.ar 1 <0> -0.1478 3 C3 1.8884 -4.7278 -1.5889 C.ar 1 <0> 0.1098 4 C4 2.7021 -4.1863 -0.6020 C.ar 1 <0> -0.1457 5 C5 2.8477 -4.8333 0.6059 C.ar 1 <0> -0.0748 6 C6 2.1745 -6.0363 0.8373 C.ar 1 <0> -0.0724 7 C7 2.3271 -6.7323 2.1270 C.2 1 <0> -0.0996 8 C8 2.4103 -6.0255 3.2656 C.2 1 <0> -0.1076 9 C9 2.1421 -4.5762 3.2547 C.ar 1 <0> -0.0126 10 C10 2.8756 -3.7216 4.0813 C.ar 1 <0> -0.1679 11 C11 2.6199 -2.3610 4.0673 C.ar 1 <0> 0.1430 12 C12 1.6367 -1.8459 3.2343 C.ar 1 <0> -0.2064 13 C13 0.9056 -2.6905 2.4114 C.ar 1 <0> 0.1422 14 C14 1.1502 -4.0536 2.4220 C.ar 1 <0> -0.1356 15 O1 -0.0560 -2.1801 1.5979 O.3 1 <0> -0.3258 16 C15 -0.2597 -0.7664 1.6419 C.3 1 <0> 0.2147 17 H1 0.6842 -0.2568 1.4481 H 1 <0> 0.1131 18 C16 -1.2845 -0.3649 0.5778 C.3 1 <0> 0.0681 19 H2 -0.9365 -0.6860 -0.4039 H 1 <0> 0.0770 20 C17 -2.6245 -1.0376 0.8912 C.3 1 <0> 0.0827 21 H3 -2.5109 -2.1202 0.8353 H 1 <0> 0.0850 22 C18 -3.0657 -0.6389 2.3028 C.3 1 <0> 0.0934 23 H4 -3.9909 -1.1569 2.5552 H 1 <0> 0.0717 24 C19 -1.9721 -1.0298 3.3003 C.3 1 <0> 0.1048 25 H5 -1.8391 -2.1116 3.2884 H 1 <0> 0.0834 26 O2 -0.7455 -0.3949 2.9334 O.3 1 <0> -0.3495 27 C20 -2.3787 -0.5809 4.7052 C.3 1 <0> 0.0900 28 O3 -1.4152 -1.0472 5.6519 O.3 1 <0> -0.5670 29 O4 -3.2778 0.7733 2.3559 O.3 1 <0> -0.5324 30 O5 -3.6066 -0.6105 -0.0550 O.3 1 <0> -0.5524 31 O6 -1.4494 1.0546 0.5852 O.3 1 <0> -0.5150 32 O7 3.3327 -1.5286 4.8710 O.3 1 <0> -0.4982 33 O8 1.7488 -4.0868 -2.7785 O.3 1 <0> -0.5010 34 H6 0.8418 -7.5111 0.0121 H 1 <0> 0.1290 35 H7 0.5862 -6.3405 -2.1340 H 1 <0> 0.1286 36 H8 3.2218 -3.2568 -0.7817 H 1 <0> 0.1257 37 H9 3.4805 -4.4114 1.3726 H 1 <0> 0.1273 38 H10 2.3721 -7.8110 2.1564 H 1 <0> 0.1321 39 H11 2.6738 -6.5190 4.1894 H 1 <0> 0.1338 40 H12 3.6409 -4.1215 4.7299 H 1 <0> 0.1319 41 H13 1.4402 -0.7839 3.2262 H 1 <0> 0.1393 42 H14 0.5773 -4.7108 1.7846 H 1 <0> 0.1336 43 H15 -2.4247 0.5076 4.7398 H 1 <0> 0.0680 44 H16 -3.3575 -0.9938 4.9496 H 1 <0> 0.0615 45 H17 -1.6096 -0.7987 6.5660 H 1 <0> 0.3819 46 H18 -3.9559 1.0924 1.7448 H 1 <0> 0.3845 47 H19 -3.3882 -0.8247 -0.9724 H 1 <0> 0.3860 48 H20 -0.6387 1.5457 0.3939 H 1 <0> 0.3766 49 H21 2.9404 -1.3938 5.7445 H 1 <0> 0.3947 50 H22 2.3978 -4.3494 -3.4454 H 1 <0> 0.3911 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 38 1 15 8 9 1 16 8 39 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 40 1 21 11 12 ar 22 11 32 1 23 12 13 ar 24 12 41 1 25 13 14 ar 26 13 15 1 27 14 42 1 28 15 16 1 29 16 17 1 30 16 26 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 31 1 35 20 21 1 36 20 22 1 37 20 30 1 38 22 23 1 39 22 24 1 40 22 29 1 41 24 25 1 42 24 26 1 43 24 27 1 44 27 28 1 45 27 43 1 46 27 44 1 47 28 45 1 48 29 46 1 49 30 47 1 50 31 48 1 51 32 49 1 52 33 50 1 @MOLECULE ZINC00389716 16 15 0 0 0 SMALL USER_CHARGES 3-ethoxy-3-oxo-propanoic acid @ATOM 1 C1 3.5677 2.0652 -0.0209 C.3 1 <0> -0.1487 2 C2 2.3672 1.1168 -0.0145 C.3 1 <0> 0.0586 3 O1 1.1389 1.8910 0.0013 O.3 1 <0> -0.3750 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4517 5 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4634 6 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1546 7 C5 -2.4615 0.9450 0.0189 C.2 1 <0> 0.4614 8 O3 -2.2247 -0.2398 0.0113 O.co2 1 <0> -0.5988 9 H1 3.5429 2.6889 0.8727 H 1 <0> 0.0634 10 H2 4.4898 1.4841 -0.0328 H 1 <0> 0.0729 11 H3 3.5259 2.6984 -0.9071 H 1 <0> 0.0634 12 H4 2.4091 0.4836 0.8717 H 1 <0> 0.0637 13 H5 2.3921 0.4932 -0.9082 H 1 <0> 0.0637 14 H6 -1.3915 2.5607 0.9126 H 1 <0> 0.1041 15 H7 -1.4000 2.5704 -0.8673 H 1 <0> 0.1042 16 O4 -3.7330 1.3752 0.0272 O.co2 1 <0> -0.7666 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC03870237 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4968 0.0103 C.3 1 <0> -0.0716 2 C2 1.4110 2.0429 -0.0004 C.3 1 <0> 0.1128 3 H1 1.3910 3.1175 -0.1816 H 1 <0> 0.0490 4 C3 2.1904 1.3457 -1.1222 C.3 1 <0> 0.1072 5 H2 3.1664 1.8171 -1.2376 H 1 <0> 0.0574 6 C4 2.3718 -0.1262 -0.7457 C.3 1 <0> 0.1658 7 H3 3.0768 -0.2032 0.0820 H 1 <0> 0.0640 8 C5 1.0559 -0.7205 -0.3355 C.2 1 <0> -0.0909 9 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2096 10 C7 -1.2209 -0.7144 0.3919 C.2 1 <0> 0.5239 11 O1 -1.2425 -1.9379 0.3974 O.co2 1 <0> -0.6981 12 O2 -2.2194 -0.0833 0.7117 O.co2 1 <0> -0.7225 13 O3 2.8823 -0.8436 -1.8712 O.3 1 <0> -0.7513 14 P1 4.2879 -1.6284 -1.8467 P.3 1 <0> 2.1338 15 O4 5.4281 -0.6442 -1.4158 O.2 1 <0> -1.1934 16 O5 4.2067 -2.8131 -0.8248 O.3 1 <0> -1.1885 17 O6 4.5965 -2.1916 -3.2757 O.3 1 <0> -1.1754 18 O7 1.4612 1.4455 -2.3471 O.3 1 <0> -0.5625 19 O8 2.0348 1.7798 1.2580 O.3 1 <0> -0.5516 20 H4 -0.5320 1.8463 0.9059 H 1 <0> 0.0603 21 H5 -0.5489 1.8558 -0.8715 H 1 <0> 0.0704 22 H6 0.9673 -1.7966 -0.3161 H 1 <0> 0.1142 23 H7 1.8980 1.0246 -3.1002 H 1 <0> 0.3888 24 H8 1.5830 2.1817 2.0126 H 1 <0> 0.3678 @BOND 1 1 9 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 22 1 16 9 10 1 17 10 11 2 18 10 12 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 23 1 24 19 24 1 @MOLECULE ZINC00895232 18 18 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydropyridine-2-carboxylic acid @ATOM 1 C1 2.0560 1.3197 1.3653 C.3 1 <0> -0.1388 2 C2 1.3164 2.1508 2.4177 C.3 1 <0> -0.1281 3 C3 -0.1662 2.0030 2.2361 C.2 1 <0> 0.2938 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0288 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1324 6 C5 1.4244 1.6102 -0.0029 C.3 1 <0> -0.1198 7 C6 -0.7318 1.5801 -1.2207 C.2 1 <0> 0.4540 8 O1 -1.4800 2.5256 -1.1434 O.co2 1 <0> -0.6167 9 H2 1.9578 0.2594 1.5982 H 1 <0> 0.0822 10 H3 3.1098 1.5978 1.3508 H 1 <0> 0.1003 11 H4 1.5954 1.8055 3.4132 H 1 <0> 0.1345 12 H5 1.5904 3.2001 2.3083 H 1 <0> 0.1381 13 H6 -0.8054 2.3047 3.0527 H 1 <0> 0.1762 14 H7 1.9932 1.1062 -0.7843 H 1 <0> 0.1163 15 H8 1.4217 2.6849 -0.1852 H 1 <0> 0.0854 16 N1 -0.8218 1.5473 1.1980 N.pl3 1 <0> -0.4930 17 H9 -1.8476 1.5051 1.1928 H 1 <0> 0.4649 18 O2 -0.5410 0.9699 -2.4010 O.co2 1 <0> -0.7104 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 3 16 2 10 4 5 1 11 4 6 1 12 4 7 1 13 4 16 1 14 6 14 1 15 6 15 1 16 7 8 2 17 7 18 1 18 16 17 1 @MOLECULE ZINC35044325 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4846 1.4863 0.2067 C.3 1 <0> -0.1524 2 C2 -0.0411 0.0263 0.0944 C.3 1 <0> -0.0881 3 H1 -0.9179 -0.6211 0.0993 H 1 <0> 0.0785 4 C3 0.7325 -0.1727 -1.2105 C.3 1 <0> -0.1085 5 C4 -0.1740 0.1612 -2.3969 C.3 1 <0> -0.1424 6 C5 0.5880 -0.0348 -3.6822 C.2 1 <0> 0.5033 7 O1 1.7425 -0.4052 -3.6523 O.2 1 <0> -0.5409 8 N1 -0.0135 0.2014 -4.8650 N.am 1 <0> -0.7264 9 C6 0.7273 0.0108 -6.1144 C.3 1 <0> 0.1412 10 C7 -0.1792 0.3448 -7.3008 C.3 1 <0> -0.6926 11 S1 0.7380 0.1088 -8.8479 S.o2 1 <0> 2.6435 12 O2 -0.1396 0.4308 -9.9624 O.2 1 <0> -1.0631 13 O3 1.8928 0.9933 -8.8433 O.2 1 <0> -1.0588 14 O4 1.1659 -1.2793 -8.9275 O.3 1 <0> -1.0586 15 C8 0.8571 -0.3248 1.2769 C.3 1 <0> -0.0789 16 H2 1.7759 0.2472 1.2628 H 1 <0> 0.0716 17 C9 0.0977 -0.1293 2.6149 C.3 1 <0> -0.1197 18 C10 0.3312 -1.4277 3.4429 C.3 1 <0> -0.1154 19 C11 1.5579 -2.0347 2.7423 C.3 1 <0> -0.0750 20 H3 2.4266 -1.3824 2.9703 H 1 <0> 0.0634 21 C12 1.1786 -1.8378 1.2586 C.3 1 <0> -0.0472 22 C13 2.3159 -2.2365 0.3595 C.3 1 <0> -0.1096 23 C14 2.9231 -3.5844 0.7676 C.3 1 <0> -0.1072 24 C15 2.1091 -4.3021 1.8281 C.3 1 <0> -0.0722 25 H4 1.1294 -4.5683 1.4174 H 1 <0> 0.0785 26 C16 1.9221 -3.4453 3.0791 C.3 1 <0> -0.0663 27 H5 2.8925 -3.4102 3.6122 H 1 <0> 0.0630 28 C17 0.9196 -4.1299 4.0066 C.3 1 <0> -0.1079 29 C18 1.4848 -5.4981 4.4116 C.3 1 <0> -0.1128 30 C19 2.8413 -5.7180 3.7506 C.3 1 <0> -0.0694 31 H6 3.5309 -4.9343 4.0984 H 1 <0> 0.0700 32 C20 2.7427 -5.6399 2.2295 C.3 1 <0> -0.0476 33 C21 4.1384 -5.7751 1.6255 C.3 1 <0> -0.1059 34 C22 4.7784 -7.0958 2.0527 C.3 1 <0> -0.1524 35 C23 4.8376 -7.2008 3.5747 C.3 1 <0> 0.1069 36 H7 5.4778 -6.4090 3.9680 H 1 <0> 0.0502 37 C24 3.4361 -7.0612 4.1727 C.3 1 <0> -0.1076 38 O5 5.3835 -8.4698 3.9421 O.3 1 <0> -0.5715 39 C25 1.8451 -6.7593 1.6911 C.3 1 <0> -0.1450 40 C26 -0.1164 -2.5494 0.8705 C.3 1 <0> -0.1495 41 H8 0.3922 2.1338 0.2017 H 1 <0> 0.0527 42 H9 -1.1262 1.7372 -0.6380 H 1 <0> 0.0544 43 H10 -1.0358 1.6282 1.1363 H 1 <0> 0.0533 44 H11 1.6020 0.4845 -1.2213 H 1 <0> 0.0677 45 H12 1.0600 -1.2098 -1.2842 H 1 <0> 0.0840 46 H13 -1.0435 -0.4960 -2.3861 H 1 <0> 0.0885 47 H14 -0.5015 1.1983 -2.3233 H 1 <0> 0.0913 48 H15 -0.9368 0.4977 -4.8889 H 1 <0> 0.3977 49 H16 1.5968 0.6681 -6.1252 H 1 <0> 0.0787 50 H17 1.0548 -1.0262 -6.1881 H 1 <0> 0.0788 51 H18 -1.0487 -0.3125 -7.2900 H 1 <0> 0.1084 52 H19 -0.5068 1.3818 -7.2272 H 1 <0> 0.1083 53 H20 0.5007 0.7287 3.1499 H 1 <0> 0.0587 54 H21 -0.9661 0.0050 2.4262 H 1 <0> 0.0640 55 H22 0.5784 -1.1715 4.4761 H 1 <0> 0.0558 56 H23 -0.5286 -2.0830 3.4081 H 1 <0> 0.0710 57 H24 1.9608 -2.3002 -0.6796 H 1 <0> 0.0716 58 H25 3.0974 -1.4629 0.3875 H 1 <0> 0.0588 59 H26 3.0030 -4.2227 -0.1220 H 1 <0> 0.0603 60 H27 3.9404 -3.4142 1.1433 H 1 <0> 0.0575 61 H28 0.7709 -3.5218 4.8983 H 1 <0> 0.0614 62 H29 -0.0289 -4.2664 3.4900 H 1 <0> 0.0622 63 H30 1.6098 -5.5177 5.4997 H 1 <0> 0.0571 64 H31 0.7868 -6.2819 4.1293 H 1 <0> 0.0634 65 H32 4.0696 -5.7458 0.5362 H 1 <0> 0.0709 66 H33 4.7644 -4.9478 1.9663 H 1 <0> 0.0637 67 H34 4.2249 -7.9385 1.6439 H 1 <0> 0.0718 68 H35 5.8006 -7.1353 1.6563 H 1 <0> 0.0580 69 H36 3.5153 -7.0844 5.2657 H 1 <0> 0.0623 70 H37 2.8078 -7.8854 3.8530 H 1 <0> 0.0722 71 H38 6.2784 -8.6241 3.6097 H 1 <0> 0.3764 72 H39 1.7785 -6.6813 0.6059 H 1 <0> 0.0547 73 H40 2.2693 -7.7265 1.9605 H 1 <0> 0.0563 74 H41 0.8490 -6.6661 2.1238 H 1 <0> 0.0555 75 H42 -0.3675 -2.3090 -0.1625 H 1 <0> 0.0604 76 H43 0.0169 -3.6266 0.9708 H 1 <0> 0.0587 77 H44 -0.9223 -2.2204 1.5264 H 1 <0> 0.0563 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 44 1 10 4 45 1 11 5 6 1 12 5 46 1 13 5 47 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 48 1 18 9 10 1 19 9 49 1 20 9 50 1 21 10 11 1 22 10 51 1 23 10 52 1 24 11 12 2 25 11 13 2 26 11 14 1 27 15 16 1 28 15 21 1 29 15 17 1 30 17 18 1 31 17 53 1 32 17 54 1 33 18 19 1 34 18 55 1 35 18 56 1 36 19 20 1 37 19 26 1 38 19 21 1 39 21 22 1 40 21 40 1 41 22 23 1 42 22 57 1 43 22 58 1 44 23 24 1 45 23 59 1 46 23 60 1 47 24 25 1 48 24 32 1 49 24 26 1 50 26 27 1 51 26 28 1 52 28 29 1 53 28 61 1 54 28 62 1 55 29 30 1 56 29 63 1 57 29 64 1 58 30 31 1 59 30 37 1 60 30 32 1 61 32 33 1 62 32 39 1 63 33 34 1 64 33 65 1 65 33 66 1 66 34 35 1 67 34 67 1 68 34 68 1 69 35 36 1 70 35 37 1 71 35 38 1 72 37 69 1 73 37 70 1 74 38 71 1 75 39 72 1 76 39 73 1 77 39 74 1 78 40 75 1 79 40 76 1 80 40 77 1 @MOLECULE ZINC01845780 17 18 0 0 0 SMALL USER_CHARGES 1-(trideuteriomethyl)-7,9-dihydro-3H-purine-2,6,8-trione @ATOM 1 H1 -2.2325 0.0531 0.0079 H 1 <0> 0.0716 2 C1 -2.4471 1.1319 0.0202 C.3 1 <0> 0.0928 3 H2 -3.0341 1.3991 -0.8709 H 1 <0> 0.0469 4 H3 -3.0202 1.3815 0.9253 H 1 <0> 0.0466 5 N1 -1.1877 1.8804 0.0178 N.am 1 <0> -0.5814 6 C2 -0.0145 1.2144 0.0087 C.2 1 <0> 0.5608 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.6423 8 C3 1.1919 1.9433 0.0011 C.2 1 <0> -0.3081 9 C4 1.1476 3.3103 0.0084 C.2 1 <0> 0.3814 10 N2 2.4414 3.7651 -0.0014 N.2 1 <0> -0.6569 11 C5 3.2735 2.7065 -0.0145 C.2 1 <0> 0.6072 12 O2 4.4893 2.7624 -0.0259 O.3 1 <0> -0.6718 13 N3 2.5411 1.5744 -0.0133 N.pl3 1 <0> -0.6578 14 H4 2.8203 0.5105 -0.0212 H 1 <0> 0.3877 15 N4 -0.0737 3.9445 0.0234 N.2 1 <0> -0.6615 16 C6 -1.2118 3.2254 0.0312 C.2 1 <0> 0.6345 17 O3 -2.2820 3.8026 0.0445 O.3 1 <0> -0.6495 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 16 1 6 5 6 am 7 6 7 2 8 6 8 1 9 8 13 1 10 8 9 2 11 9 10 1 12 9 15 1 13 10 11 2 14 11 12 1 15 11 13 1 16 13 14 1 17 15 16 2 18 16 17 1 @MOLECULE ZINC03869662 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 0.3203 3.5302 -1.2013 C.3 1 <0> 0.0956 2 C2 1.1462 3.0862 0.0077 C.3 1 <0> 0.1013 3 H1 2.1349 3.5425 -0.0402 H 1 <0> 0.0712 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0981 5 H2 1.8247 1.2511 -0.8973 H 1 <0> 0.0602 6 C4 2.0627 1.1204 1.2427 C.3 1 <0> 0.0768 7 H3 3.0694 1.5371 1.2112 H 1 <0> 0.0751 8 C5 1.3362 1.6296 2.4914 C.3 1 <0> 0.0566 9 H4 1.9111 1.3675 3.3796 H 1 <0> 0.0601 10 C6 1.1941 3.1514 2.4046 C.3 1 <0> 0.2935 11 H5 2.1834 3.6086 2.3881 H 1 <0> 0.0432 12 O1 0.4902 3.4954 1.2095 O.3 1 <0> -0.3507 13 O2 0.4678 3.6279 3.5393 O.3 1 <0> -0.7286 14 P1 0.6953 5.0893 4.1756 P.3 1 <0> 2.1210 15 O3 2.1262 5.2640 4.5111 O.2 1 <0> -1.1619 16 O4 0.0402 1.0326 2.5681 O.3 1 <0> -0.5373 17 O5 2.1349 -0.3063 1.2801 O.3 1 <0> -0.5590 18 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5247 19 O7 0.2873 4.9577 -1.2573 O.3 1 <0> -0.5507 20 H6 0.7730 3.1412 -2.1133 H 1 <0> 0.0482 21 H7 -0.6958 3.1467 -1.1079 H 1 <0> 0.0629 22 H8 -0.4780 1.3144 3.3343 H 1 <0> 0.3853 23 H9 2.6141 -0.6559 2.0438 H 1 <0> 0.3792 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3717 25 H11 -0.2204 5.3106 -2.0009 H 1 <0> 0.3693 26 O8 0.2527 6.2130 3.1109 O.3 1 <0> -1.1823 27 O9 -0.1910 5.2369 5.5115 O.3 1 <0> -1.1741 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 22 1 25 17 23 1 26 18 24 1 27 19 25 1 @MOLECULE ZINC03869663 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -1.5936 3.6091 2.4473 C.3 1 <0> 0.0937 2 C2 -0.8203 3.1096 1.2252 C.3 1 <0> 0.1024 3 H1 0.1852 3.5302 1.2344 H 1 <0> 0.0974 4 C3 -0.7333 1.5816 1.2655 C.3 1 <0> 0.0935 5 H2 -1.7385 1.1615 1.2989 H 1 <0> 0.0666 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0957 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0469 8 C5 -0.7571 1.5950 -1.2301 C.3 1 <0> 0.0472 9 H4 -1.7624 1.1743 -1.2493 H 1 <0> 0.0604 10 C6 -0.8414 3.1225 -1.1730 C.3 1 <0> 0.2811 11 H5 -1.4072 3.4877 -2.0301 H 1 <0> 0.0859 12 O1 -1.4965 3.5173 0.0341 O.3 1 <0> -0.3686 13 O2 0.4766 3.6739 -1.2021 O.3 1 <0> -0.7269 14 P1 0.8107 5.1142 -1.8395 P.3 1 <0> 2.1289 15 O3 0.3241 5.1603 -3.2365 O.2 1 <0> -1.1704 16 O4 -0.0513 1.1994 -2.4080 O.3 1 <0> -0.5533 17 O5 1.3273 1.5821 -0.0021 O.3 1 <0> -0.5180 18 O6 -0.0051 1.1734 2.4254 O.3 1 <0> -0.5451 19 O7 -1.5743 5.0378 2.4719 O.3 1 <0> -0.5389 20 H6 -2.6249 3.2605 2.3921 H 1 <0> 0.0375 21 H7 -1.1279 3.2238 3.3543 H 1 <0> 0.0572 22 H8 -0.4672 1.4888 -3.2316 H 1 <0> 0.3846 23 H9 1.8422 1.3086 -0.7736 H 1 <0> 0.3816 24 H10 0.0920 0.2152 2.5118 H 1 <0> 0.3689 25 H11 -2.0468 5.4246 3.2217 H 1 <0> 0.3617 26 O8 0.0824 6.2638 -0.9793 O.3 1 <0> -1.1891 27 O9 2.4025 5.3546 -1.8175 O.3 1 <0> -1.1809 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 22 1 25 17 23 1 26 18 24 1 27 19 25 1 @MOLECULE ZINC03869665 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -3.5573 -0.6628 -1.3071 C.3 1 <0> 0.0921 2 C2 -2.1408 -0.0855 -1.2751 C.3 1 <0> 0.1069 3 H1 -2.1913 1.0030 -1.2989 H 1 <0> 0.0997 4 C3 -1.4343 -0.5361 0.0084 C.3 1 <0> 0.0880 5 H2 -1.9646 -0.1428 0.8758 H 1 <0> 0.0718 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0982 7 H3 0.5290 -0.3664 0.8847 H 1 <0> 0.0469 8 C5 0.7149 -0.4999 -1.2599 C.3 1 <0> 0.0504 9 H4 0.7733 -1.5882 -1.2414 H 1 <0> 0.0651 10 C6 -0.0746 -0.0508 -2.4923 C.3 1 <0> 0.2867 11 H5 0.4049 -0.4371 -3.3917 H 1 <0> 0.0806 12 O1 -1.4097 -0.5536 -2.4103 O.3 1 <0> -0.3647 13 O2 -0.1053 1.3769 -2.5443 O.3 1 <0> -0.7314 14 P1 -0.1866 2.2025 -3.9241 P.3 1 <0> 2.1316 15 O3 -1.3587 1.7460 -4.7039 O.2 1 <0> -1.1568 16 O4 2.0336 0.0483 -1.3101 O.3 1 <0> -0.5571 17 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5281 18 O6 -1.4146 -1.9637 0.0662 O.3 1 <0> -0.5471 19 O7 -4.2552 -0.1500 -2.4437 O.3 1 <0> -0.5433 20 H6 -3.5054 -1.7496 -1.3725 H 1 <0> 0.0520 21 H7 -4.0861 -0.3785 -0.3973 H 1 <0> 0.0450 22 H8 2.5436 -0.2244 -2.0851 H 1 <0> 0.3849 23 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3879 24 H10 -0.9755 -2.3196 0.8508 H 1 <0> 0.3659 25 H11 -5.1623 -0.4745 -2.5277 H 1 <0> 0.3629 26 O8 -0.3350 3.7730 -3.6018 O.3 1 <0> -1.1819 27 O9 1.1557 1.9544 -4.7778 O.3 1 <0> -1.2059 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 22 1 25 17 23 1 26 18 24 1 27 19 25 1 @MOLECULE ZINC00389697 24 24 0 0 0 SMALL USER_CHARGES 3-(3-methoxyphenyl)propanoic acid @ATOM 1 C1 1.5079 -6.1739 -2.3409 C.3 1 <0> 0.0294 2 O1 1.4874 -4.7468 -2.4099 O.3 1 <0> -0.3197 3 C2 1.4889 -4.0719 -1.2303 C.ar 1 <0> 0.1237 4 C3 1.5103 -4.7691 -0.0308 C.ar 1 <0> -0.2234 5 C4 1.5122 -4.0809 1.1667 C.ar 1 <0> -0.0811 6 C5 1.4983 -2.6981 1.1709 C.ar 1 <0> -0.1558 7 C6 1.4717 -2.0012 -0.0227 C.ar 1 <0> -0.0257 8 C7 1.4697 -2.6850 -1.2233 C.ar 1 <0> -0.1511 9 C8 1.4513 -0.4944 -0.0145 C.3 1 <0> -0.0664 10 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1498 11 C10 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4594 12 O2 1.0197 2.1211 0.0037 O.co2 1 <0> -0.6412 13 H1 0.6277 -6.5243 -1.8019 H 1 <0> 0.0529 14 H2 1.5043 -6.5866 -3.3498 H 1 <0> 0.0962 15 H3 2.4074 -6.4995 -1.8184 H 1 <0> 0.0524 16 H4 1.5256 -5.8490 -0.0336 H 1 <0> 0.1219 17 H5 1.5292 -4.6232 2.1006 H 1 <0> 0.1208 18 H6 1.5044 -2.1618 2.1083 H 1 <0> 0.1237 19 H7 1.4527 -2.1400 -2.1556 H 1 <0> 0.1297 20 H8 1.9516 -0.1193 -0.9073 H 1 <0> 0.0743 21 H9 1.9686 -0.1289 0.8726 H 1 <0> 0.0752 22 H10 -0.4983 -0.3791 0.8948 H 1 <0> 0.0649 23 H11 -0.5153 -0.3696 -0.8850 H 1 <0> 0.0652 24 O3 -1.1898 2.1580 0.0194 O.co2 1 <0> -0.7756 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 9 1 16 8 19 1 17 9 10 1 18 9 20 1 19 9 21 1 20 10 11 1 21 10 22 1 22 10 23 1 23 11 12 2 24 11 24 1 @MOLECULE ZINC00056711 29 30 0 0 0 SMALL USER_CHARGES 2-(1,3-dioxoisoindolin-2-yl)pentanedioic acid @ATOM 1 C1 6.8991 5.2220 -0.6332 C.ar 1 <0> -0.1115 2 C2 7.1153 4.5559 0.5585 C.ar 1 <0> -0.1047 3 C3 6.0843 3.8625 1.1730 C.ar 1 <0> -0.0558 4 C4 4.8286 3.8375 0.5876 C.ar 1 <0> -0.1177 5 C5 4.6082 4.5166 -0.6276 C.ar 1 <0> -0.1311 6 C6 5.6483 5.2057 -1.2304 C.ar 1 <0> -0.0532 7 C7 3.1873 4.2893 -0.9660 C.2 1 <0> 0.5701 8 O1 2.6153 4.7174 -1.9480 O.2 1 <0> -0.4838 9 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.5386 10 C8 3.5331 3.2245 0.9492 C.2 1 <0> 0.5727 11 O2 3.3171 2.5560 1.9398 O.2 1 <0> -0.4378 12 C9 1.2350 3.0943 0.0069 C.3 1 <0> 0.0936 13 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.1031 14 C10 0.5460 3.6251 1.2656 C.3 1 <0> -0.0935 15 C11 0.4949 5.1534 1.2130 C.3 1 <0> -0.1528 16 C12 -0.1837 5.6762 2.4529 C.2 1 <0> 0.4641 17 O3 -0.5853 4.9056 3.2924 O.co2 1 <0> -0.6354 18 C13 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4710 19 O4 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6297 20 H2 7.7102 5.7591 -1.1022 H 1 <0> 0.1335 21 H3 8.0944 4.5756 1.0139 H 1 <0> 0.1340 22 H4 6.2591 3.3436 2.1039 H 1 <0> 0.1387 23 H5 5.4850 5.7282 -2.1614 H 1 <0> 0.1369 24 H6 -0.4682 3.2293 1.3191 H 1 <0> 0.0893 25 H7 1.1058 3.3104 2.1464 H 1 <0> 0.0715 26 H8 1.5090 5.5492 1.1596 H 1 <0> 0.0494 27 H9 -0.0649 5.4681 0.3323 H 1 <0> 0.0620 28 O5 -0.3421 6.9980 2.6245 O.co2 1 <0> -0.7897 29 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7547 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 12 1 17 10 11 2 18 12 13 1 19 12 14 1 20 12 18 1 21 14 15 1 22 14 24 1 23 14 25 1 24 15 16 1 25 15 26 1 26 15 27 1 27 16 17 2 28 16 28 1 29 18 19 2 30 18 29 1 @MOLECULE ZINC13512452 48 48 0 0 0 SMALL USER_CHARGES 8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]-1-cyclopent-2-enyl]octanoic acid @ATOM 1 C1 2.0710 2.3762 -3.2315 C.3 1 <0> -0.1471 2 C2 1.3459 2.6419 -1.9107 C.3 1 <0> -0.1077 3 C3 -0.1235 2.3514 -2.0770 C.2 1 <0> -0.1580 4 C4 -0.7253 1.5272 -1.2557 C.2 1 <0> -0.1647 5 C5 0.0049 1.0007 -0.0471 C.3 1 <0> -0.0863 6 C6 -0.8376 1.2484 1.2058 C.3 1 <0> -0.1311 7 H1 -1.0733 2.2186 1.2626 H 1 <0> 0.0992 8 C7 -0.0797 0.7899 2.4642 C.3 1 <0> -0.0781 9 H2 0.0312 1.6207 3.1610 H 1 <0> 0.1009 10 C8 -0.9307 -0.2943 3.0763 C.2 1 <0> -0.0555 11 C9 -2.0224 -0.4928 2.3516 C.2 1 <0> -0.2547 12 C10 -2.0825 0.3874 1.1862 C.2 1 <0> 0.3915 13 O1 -2.9657 0.4223 0.3551 O.2 1 <0> -0.4454 14 C11 1.2928 0.2325 2.0814 C.3 1 <0> -0.1114 15 C12 2.0794 -0.1019 3.3504 C.3 1 <0> -0.1227 16 C13 3.4519 -0.6594 2.9677 C.3 1 <0> -0.1194 17 C14 4.2385 -0.9937 4.2367 C.3 1 <0> -0.1191 18 C15 5.6110 -1.5512 3.8540 C.3 1 <0> -0.1201 19 C16 6.3976 -1.8855 5.1230 C.3 1 <0> -0.0988 20 C17 7.7700 -2.4430 4.7402 C.3 1 <0> -0.1584 21 C18 8.5448 -2.7723 5.9902 C.2 1 <0> 0.4567 22 O2 8.0500 -2.5808 7.0757 O.co2 1 <0> -0.6427 23 H3 1.9369 1.3326 -3.5161 H 1 <0> 0.0546 24 H4 1.6589 3.0205 -4.0082 H 1 <0> 0.0532 25 H5 3.1338 2.5863 -3.1112 H 1 <0> 0.0567 26 H6 1.4800 3.6855 -1.6261 H 1 <0> 0.0684 27 H7 1.7580 1.9976 -1.1340 H 1 <0> 0.0755 28 H8 -0.6803 2.8227 -2.8734 H 1 <0> 0.1081 29 H9 -1.7448 1.2250 -1.4447 H 1 <0> 0.1179 30 H10 0.1765 -0.0694 -0.1639 H 1 <0> 0.0762 31 H11 0.9617 1.5135 0.0512 H 1 <0> 0.0945 32 H12 -0.6846 -0.8340 3.9789 H 1 <0> 0.1477 33 H13 -2.7819 -1.2211 2.5947 H 1 <0> 0.1394 34 H14 1.1646 -0.6707 1.4848 H 1 <0> 0.0691 35 H15 1.8384 0.9767 1.5013 H 1 <0> 0.0751 36 H16 2.2076 0.8013 3.9470 H 1 <0> 0.0639 37 H17 1.5339 -0.8462 3.9306 H 1 <0> 0.0627 38 H18 3.3237 -1.5626 2.3711 H 1 <0> 0.0598 39 H19 3.9974 0.0849 2.3876 H 1 <0> 0.0601 40 H20 4.3667 -0.0905 4.8333 H 1 <0> 0.0601 41 H21 3.6929 -1.7380 4.8168 H 1 <0> 0.0597 42 H22 5.4828 -2.4544 3.2574 H 1 <0> 0.0554 43 H23 6.1565 -0.8069 3.2738 H 1 <0> 0.0556 44 H24 6.5257 -0.9823 5.7196 H 1 <0> 0.0584 45 H25 5.8520 -2.6298 5.7031 H 1 <0> 0.0583 46 H26 7.6419 -3.3462 4.1436 H 1 <0> 0.0612 47 H27 8.3156 -1.6987 4.1601 H 1 <0> 0.0612 48 O3 9.7846 -3.2784 5.8975 O.co2 1 <0> -0.7798 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 2 9 3 28 1 10 4 5 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 2 22 10 32 1 23 11 12 1 24 11 33 1 25 12 13 2 26 14 15 1 27 14 34 1 28 14 35 1 29 15 16 1 30 15 36 1 31 15 37 1 32 16 17 1 33 16 38 1 34 16 39 1 35 17 18 1 36 17 40 1 37 17 41 1 38 18 19 1 39 18 42 1 40 18 43 1 41 19 20 1 42 19 44 1 43 19 45 1 44 20 21 1 45 20 46 1 46 20 47 1 47 21 22 2 48 21 48 1 @MOLECULE ZINC02046370 26 25 0 0 0 SMALL USER_CHARGES 2-amino-6-methylsulfanyl-hexanoic acid @ATOM 1 C1 -1.6307 4.2516 2.8142 C.3 1 <0> -0.1209 2 S1 -0.7594 3.8330 1.2792 S.3 1 <0> -0.2646 3 C2 -0.7348 2.0192 1.2692 C.3 1 <0> -0.0869 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1055 5 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1250 6 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1265 7 C6 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0170 8 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1384 9 C7 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4526 10 O1 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6171 11 H2 -2.6345 3.8274 2.7895 H 1 <0> 0.0772 12 H3 -1.0847 3.8436 3.6648 H 1 <0> 0.0762 13 H4 -1.6966 5.3354 2.9106 H 1 <0> 0.1042 14 H5 -1.7574 1.6419 1.2770 H 1 <0> 0.0822 15 H6 -0.2076 1.6581 2.1523 H 1 <0> 0.0792 16 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0773 17 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0820 18 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0565 19 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0781 20 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.1137 21 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0846 22 H13 2.4995 -2.1754 -0.2083 H 1 <0> 0.4344 23 H14 1.1369 -2.2532 0.7420 H 1 <0> 0.4179 24 O2 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.7014 25 N1 1.5493 -2.5371 -0.1451 N.4 1 <0> -0.6263 26 H15 1.5777 -3.5626 -0.1884 H 1 <0> 0.4366 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 20 1 17 6 21 1 18 7 8 1 19 7 9 1 20 7 25 1 21 9 10 2 22 9 24 1 23 22 25 1 24 23 25 1 25 25 26 1 @MOLECULE ZINC05764434 48 51 0 0 0 SMALL USER_CHARGES 4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 0.6336 3.6407 1.0404 C.3 1 <0> -0.1358 2 C2 -0.7815 3.0888 1.2244 C.3 1 <0> -0.0589 3 C3 -0.7190 1.5785 1.3138 C.3 1 <0> -0.1027 4 C4 0.0013 1.0648 0.0525 C.3 1 <0> -0.1130 5 C5 -0.7154 1.5376 -1.2041 C.3 1 <0> -0.0431 6 H1 -1.7189 1.1123 -1.1990 H 1 <0> 0.0788 7 C6 -0.0330 1.0563 -2.4516 C.ar 1 <0> -0.0645 8 C7 0.5666 -0.1956 -2.4309 C.ar 1 <0> -0.1084 9 C8 1.2010 -0.6921 -3.5509 C.ar 1 <0> -0.1343 10 C9 1.2403 0.0654 -4.7105 C.ar 1 <0> 0.0851 11 C10 0.6441 1.3191 -4.7329 C.ar 1 <0> 0.0664 12 C11 0.0073 1.8193 -3.6001 C.ar 1 <0> -0.0757 13 C12 -0.6100 3.1897 -3.6937 C.3 1 <0> -0.0768 14 C13 -1.5643 3.4492 -2.5285 C.3 1 <0> -0.1125 15 C14 -0.8501 3.0657 -1.2325 C.3 1 <0> -0.0749 16 H2 0.1382 3.5236 -1.1900 H 1 <0> 0.0857 17 C15 -1.6506 3.4617 -0.0091 C.3 1 <0> -0.0826 18 H3 -2.5999 2.9265 0.0146 H 1 <0> 0.0785 19 C16 -1.8558 4.9655 0.2035 C.3 1 <0> -0.1121 20 C17 -2.1220 5.0682 1.7303 C.3 1 <0> -0.1566 21 C18 -1.4697 3.8182 2.3724 C.3 1 <0> 0.1110 22 H4 -2.2329 3.1821 2.8207 H 1 <0> 0.0573 23 O1 -0.5105 4.2085 3.3571 O.3 1 <0> -0.5600 24 O2 0.6820 2.0641 -5.8700 O.3 1 <0> -0.3265 25 C19 1.7941 2.9470 -6.0304 C.3 1 <0> 0.0349 26 O3 1.8603 -0.4164 -5.8209 O.3 1 <0> -0.4871 27 H5 0.5851 4.7169 0.8744 H 1 <0> 0.0539 28 H6 1.2221 3.4372 1.9350 H 1 <0> 0.0612 29 H7 1.1016 3.1612 0.1807 H 1 <0> 0.0596 30 H8 -1.7279 1.1681 1.3562 H 1 <0> 0.0638 31 H9 -0.1618 1.2842 2.2032 H 1 <0> 0.0688 32 H10 0.0187 -0.0249 0.0675 H 1 <0> 0.0670 33 H11 1.0245 1.4403 0.0452 H 1 <0> 0.0711 34 H12 0.5366 -0.7872 -1.5278 H 1 <0> 0.1315 35 H13 1.6651 -1.6669 -3.5239 H 1 <0> 0.1333 36 H14 -1.1609 3.2698 -4.6309 H 1 <0> 0.0819 37 H15 0.1818 3.9386 -3.6802 H 1 <0> 0.0731 38 H16 -2.4625 2.8430 -2.6467 H 1 <0> 0.0668 39 H17 -1.8334 4.5051 -2.5016 H 1 <0> 0.0725 40 H18 -0.9577 5.5196 -0.0695 H 1 <0> 0.0710 41 H19 -2.7166 5.3210 -0.3628 H 1 <0> 0.0671 42 H20 -3.1947 5.0715 1.9236 H 1 <0> 0.0673 43 H21 -1.6672 5.9746 2.1300 H 1 <0> 0.0726 44 H22 -0.8907 4.6774 4.1125 H 1 <0> 0.3752 45 H23 1.8098 3.6642 -5.2097 H 1 <0> 0.0463 46 H24 2.7192 2.3706 -6.0270 H 1 <0> 0.0421 47 H25 1.7015 3.4798 -6.9768 H 1 <0> 0.0962 48 H26 2.7987 -0.1900 -5.8769 H 1 <0> 0.3853 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 24 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 23 44 1 47 24 25 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @MOLECULE ZINC14500555 16 15 0 0 0 SMALL USER_CHARGES 5-hydroxy-4-oxo-pentanoic acid @ATOM 1 C1 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1357 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1506 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4603 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6440 5 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.3443 6 O2 -3.8104 2.8730 0.0357 O.2 1 <0> -0.4370 7 C5 -5.0887 0.8943 0.0310 C.3 1 <0> 0.0345 8 O3 -6.1874 1.8081 0.0412 O.3 1 <0> -0.5587 9 H1 -2.4219 0.3601 -0.8010 H 1 <0> 0.0899 10 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.0996 11 H3 -1.3915 2.5607 0.9126 H 1 <0> 0.0704 12 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0702 13 H5 -5.1377 0.3232 -0.7884 H 1 <0> 0.0710 14 H6 -5.1338 0.2621 0.9178 H 1 <0> 0.0786 15 H7 -7.0547 1.3804 0.0430 H 1 <0> 0.3784 16 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7712 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 16 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE ZINC04722551 59 62 0 0 0 SMALL USER_CHARGES 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxy-ethanone @ATOM 1 C1 -2.4030 0.6023 -1.1731 C.3 1 <0> -0.1493 2 C2 -1.6975 -0.0494 0.0179 C.3 1 <0> -0.0487 3 C3 -1.8433 -1.5705 -0.0651 C.3 1 <0> -0.1088 4 C4 -1.1265 -2.2157 1.1228 C.3 1 <0> -0.1535 5 C5 -1.7496 -1.7155 2.4276 C.3 1 <0> 0.1050 6 H1 -2.8054 -1.9851 2.4528 H 1 <0> 0.0510 7 C6 -1.6096 -0.1944 2.5096 C.3 1 <0> -0.1108 8 C7 -2.3266 0.4499 1.3212 C.3 1 <0> -0.0718 9 H2 -3.3824 0.1797 1.3428 H 1 <0> 0.0701 10 C8 -2.1866 1.9714 1.4029 C.3 1 <0> -0.1155 11 C9 -0.7000 2.3467 1.3774 C.3 1 <0> -0.1153 12 C10 -0.0722 1.8488 0.0748 C.3 1 <0> -0.0769 13 H3 -0.5607 2.3074 -0.7849 H 1 <0> 0.0834 14 C11 -0.2138 0.3207 -0.0018 C.3 1 <0> -0.0728 15 H4 0.2594 -0.1214 0.8750 H 1 <0> 0.0757 16 C12 0.4481 -0.2414 -1.2552 C.3 1 <0> -0.1215 17 C13 1.9213 0.1899 -1.3518 C.3 1 <0> -0.0940 18 C14 1.9496 1.7055 -1.3328 C.3 1 <0> -0.0430 19 C15 1.4116 2.1640 0.0497 C.3 1 <0> -0.0759 20 H5 1.9249 1.6354 0.8528 H 1 <0> 0.0825 21 C16 1.7795 3.6517 0.0481 C.3 1 <0> -0.1125 22 C17 3.2073 3.6552 -0.5634 C.3 1 <0> -0.1475 23 C18 3.3238 2.3624 -1.4090 C.3 1 <0> 0.1047 24 C19 3.6620 2.7018 -2.8378 C.2 1 <0> 0.3340 25 O1 3.3949 3.7939 -3.2784 O.2 1 <0> -0.4151 26 C20 4.3334 1.6782 -3.7167 C.3 1 <0> 0.0386 27 O2 4.5481 2.2333 -5.0159 O.3 1 <0> -0.5575 28 O3 4.3176 1.4971 -0.8561 O.3 1 <0> -0.5372 29 C21 1.0525 2.2534 -2.4446 C.3 1 <0> -0.1599 30 O4 -1.0782 -2.3161 3.5370 O.3 1 <0> -0.5694 31 H6 -1.9530 0.2478 -2.1004 H 1 <0> 0.0570 32 H7 -3.4604 0.3379 -1.1581 H 1 <0> 0.0532 33 H8 -2.2983 1.6854 -1.1092 H 1 <0> 0.0628 34 H9 -2.9002 -1.8363 -0.0399 H 1 <0> 0.0618 35 H10 -1.4005 -1.9280 -0.9947 H 1 <0> 0.0691 36 H11 -0.0701 -1.9482 1.0987 H 1 <0> 0.0748 37 H12 -1.2283 -3.2994 1.0637 H 1 <0> 0.0613 38 H13 -0.5536 0.0750 2.4862 H 1 <0> 0.0775 39 H14 -2.0547 0.1616 3.4388 H 1 <0> 0.0663 40 H15 -2.6955 2.4290 0.5545 H 1 <0> 0.0677 41 H16 -2.6343 2.3281 2.3305 H 1 <0> 0.0620 42 H17 -0.1926 1.8856 2.2247 H 1 <0> 0.0654 43 H18 -0.5985 3.4302 1.4387 H 1 <0> 0.0623 44 H19 0.3961 -1.3299 -1.2286 H 1 <0> 0.0650 45 H20 -0.0874 0.1189 -2.1336 H 1 <0> 0.0677 46 H21 2.4790 -0.2021 -0.5012 H 1 <0> 0.0750 47 H22 2.3554 -0.1786 -2.2812 H 1 <0> 0.0595 48 H23 1.0905 4.2189 -0.5776 H 1 <0> 0.0720 49 H24 1.7940 4.0465 1.0640 H 1 <0> 0.0717 50 H25 3.3400 4.5309 -1.1987 H 1 <0> 0.0838 51 H26 3.9543 3.6526 0.2304 H 1 <0> 0.0801 52 H27 5.2120 1.4193 -3.3155 H 1 <0> 0.0736 53 H28 3.6976 0.7967 -3.7988 H 1 <0> 0.0814 54 H29 4.9778 1.6284 -5.6360 H 1 <0> 0.3863 55 H30 5.2128 1.8621 -0.8771 H 1 <0> 0.3790 56 H31 0.0434 1.8592 -2.3246 H 1 <0> 0.0807 57 H32 1.0266 3.3416 -2.3874 H 1 <0> 0.0655 58 H33 1.4484 1.9498 -3.4137 H 1 <0> 0.0523 59 H34 -1.1258 -3.2818 3.5496 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 7 1 16 5 30 1 17 7 8 1 18 7 38 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 42 1 27 11 43 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 44 1 35 16 45 1 36 17 18 1 37 17 46 1 38 17 47 1 39 18 23 1 40 18 19 1 41 18 29 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 48 1 46 21 49 1 47 22 23 1 48 22 50 1 49 22 51 1 50 23 24 1 51 23 28 1 52 24 25 2 53 24 26 1 54 26 27 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 @MOLECULE ZINC04082015 24 25 0 0 0 SMALL USER_CHARGES (3S)-3,6,8-trihydroxytetralin-1-one @ATOM 1 C1 1.8569 1.8197 1.2019 C.ar 1 <0> -0.1682 2 C2 1.2207 1.5315 -0.0014 C.ar 1 <0> 0.1662 3 C3 1.8345 1.8266 -1.2101 C.ar 1 <0> -0.1939 4 C4 3.0919 2.4059 -1.2174 C.ar 1 <0> 0.1912 5 C5 3.7330 2.6876 0.0015 C.ar 1 <0> -0.2154 6 C6 3.1016 2.3885 1.2140 C.ar 1 <0> 0.0058 7 C7 3.7559 2.6850 2.5361 C.3 1 <0> -0.0844 8 C8 5.2721 2.7857 2.3920 C.3 1 <0> 0.1141 9 H1 5.6757 1.8139 2.1078 H 1 <0> 0.0664 10 C9 5.6127 3.8181 1.3092 C.3 1 <0> -0.1897 11 C10 5.0718 3.2924 -0.0041 C.2 1 <0> 0.3996 12 O1 5.7221 3.3678 -1.0257 O.2 1 <0> -0.4298 13 O2 5.8432 3.1936 3.6368 O.3 1 <0> -0.5591 14 O3 3.7010 2.7000 -2.3927 O.3 1 <0> -0.4773 15 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4946 16 H2 1.3655 1.5885 2.1355 H 1 <0> 0.1413 17 H3 1.3336 1.6058 -2.1411 H 1 <0> 0.1446 18 H4 3.3703 3.6288 2.9218 H 1 <0> 0.1007 19 H5 3.5162 1.8880 3.2400 H 1 <0> 0.0970 20 H6 5.1901 4.6946 1.5397 H 1 <0> 0.1000 21 H7 6.6935 3.9424 1.2428 H 1 <0> 0.0988 22 H8 6.8063 3.2785 3.6186 H 1 <0> 0.3865 23 H9 3.5081 3.5876 -2.7243 H 1 <0> 0.3991 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4012 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 12 2 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC13518235 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3625 0.0095 C.2 1 <0> 0.2574 2 N1 1.1981 1.8244 0.0004 N.2 1 <0> -0.4530 3 C2 2.0748 0.7865 -0.0135 C.2 1 <0> -0.1922 4 C3 3.4681 0.6861 -0.0274 C.2 1 <0> 0.5633 5 N2 4.0298 -0.5575 -0.0394 N.am 1 <0> -0.6361 6 C4 3.2537 -1.6557 -0.0384 C.2 1 <0> 0.6643 7 N3 1.9287 -1.5775 -0.0253 N.2 1 <0> -0.6029 8 C5 1.3126 -0.3991 -0.0126 C.2 1 <0> 0.4107 9 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5962 10 O1 3.7827 -2.7558 -0.0502 O.2 1 <0> -0.5416 11 N5 4.2508 1.8079 -0.0292 N.pl3 1 <0> -0.8073 12 H1 -0.9096 1.9694 0.0254 H 1 <0> 0.2270 13 H2 3.8394 2.6864 -0.0209 H 1 <0> 0.4362 14 H3 5.2172 1.7250 -0.0389 H 1 <0> 0.4145 15 H4 4.9954 -0.6500 -0.0491 H 1 <0> 0.4216 16 H5 -0.7726 -0.5879 0.0063 H 1 <0> 0.4342 @BOND 1 1 9 1 2 1 2 2 3 1 12 1 4 2 3 1 5 3 8 1 6 3 4 2 7 4 5 1 8 4 11 1 9 5 6 am 10 5 15 1 11 6 7 1 12 6 10 2 13 7 8 2 14 8 9 1 15 9 16 1 16 11 13 1 17 11 14 1 @MOLECULE ZINC03869686 27 26 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxy-2-oxo-hexoxy)phosphonic acid @ATOM 1 C1 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0443 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0875 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1088 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0531 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1069 6 C4 0.0259 -0.0175 2.5003 C.3 1 <0> 0.0485 7 H3 -0.9123 -0.3636 2.5073 H 1 <0> 0.1145 8 C5 0.7548 -0.5167 3.7212 C.2 1 <0> 0.3191 9 O1 1.4381 0.2402 4.3681 O.2 1 <0> -0.4283 10 C6 0.6309 -1.9605 4.1349 C.3 1 <0> 0.0901 11 O2 1.4081 -2.1870 5.3125 O.3 1 <0> -0.7457 12 P1 1.5077 -3.6224 6.0348 P.3 1 <0> 2.1296 13 O3 1.9557 -4.6375 5.0554 O.2 1 <0> -1.1612 14 O4 0.0066 1.4114 2.5082 O.3 1 <0> -0.5249 15 O5 0.7614 -1.9398 1.2337 O.3 1 <0> -0.5351 16 O6 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5309 17 O7 -0.0359 -0.1233 -2.4115 O.3 1 <0> -0.5673 18 H4 1.7103 -0.0491 -1.3098 H 1 <0> 0.0481 19 H5 0.8116 -1.5829 -1.2198 H 1 <0> 0.0681 20 H6 -0.3282 -2.1723 4.3227 H 1 <0> 0.0587 21 H7 0.9939 -2.6012 3.3312 H 1 <0> 0.0865 22 H8 0.8845 1.8167 2.5020 H 1 <0> 0.3751 23 H9 -0.1165 -2.3450 1.2399 H 1 <0> 0.3849 24 H10 0.8606 1.8301 0.0037 H 1 <0> 0.3680 25 H11 0.3599 -0.4042 -3.2478 H 1 <0> 0.3757 26 O8 2.5655 -3.5416 7.2459 O.3 1 <0> -1.1760 27 O9 0.0621 -4.0344 6.6115 O.3 1 <0> -1.1984 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 20 1 18 10 21 1 19 11 12 1 20 12 13 2 21 12 26 1 22 12 27 1 23 14 22 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC05224543 19 19 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,4-diol @ATOM 1 C1 1.1532 3.0998 0.0030 C.3 1 <0> -0.1788 2 C2 2.2904 3.5307 -0.9653 C.3 1 <0> 0.0775 3 H1 3.2469 3.5888 -0.4459 H 1 <0> 0.0834 4 C3 2.2755 2.3585 -1.9785 C.3 1 <0> 0.0929 5 H2 1.4989 2.5153 -2.7271 H 1 <0> 0.0903 6 O1 1.9849 1.1897 -1.1957 O.3 1 <0> -0.3803 7 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2484 8 H3 1.8498 1.2366 0.8728 H 1 <0> 0.0867 9 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5639 10 C5 3.6417 2.2196 -2.6532 C.3 1 <0> 0.0807 11 O3 3.5911 1.1679 -3.6193 O.3 1 <0> -0.5651 12 O4 1.9800 4.7695 -1.6063 O.3 1 <0> -0.5498 13 H4 0.1802 3.4062 -0.3811 H 1 <0> 0.1012 14 H5 1.3205 3.5005 1.0028 H 1 <0> 0.0959 15 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.3889 16 H7 3.8993 3.1558 -3.1484 H 1 <0> 0.0670 17 H8 4.3961 1.9865 -1.9016 H 1 <0> 0.0536 18 H9 4.4249 1.0232 -4.0872 H 1 <0> 0.3827 19 H10 1.9778 5.5310 -1.0104 H 1 <0> 0.3887 @BOND 1 1 7 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 15 1 15 10 11 1 16 10 16 1 17 10 17 1 18 11 18 1 19 12 19 1 @MOLECULE ZINC03869687 27 26 0 0 0 SMALL USER_CHARGES (3,4,5,6-tetrahydroxy-2-oxo-hexoxy)phosphonic acid @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> 0.0467 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0870 3 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1178 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0505 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1155 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0505 7 H3 2.1321 0.1317 -1.2669 H 1 <0> 0.1195 8 C5 1.2742 1.5684 -2.4815 C.2 1 <0> 0.3190 9 O1 1.6619 2.5109 -3.1295 O.2 1 <0> -0.4281 10 C6 0.0248 0.8334 -2.8938 C.3 1 <0> 0.0911 11 O2 -0.5155 1.4358 -4.0716 O.3 1 <0> -0.7455 12 P1 -1.8538 0.9057 -4.7927 P.3 1 <0> 2.1293 13 O3 -1.7079 -0.5332 -5.1071 O.2 1 <0> -1.1633 14 O4 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5376 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5352 16 O6 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5455 17 O7 2.0247 1.1264 3.6540 O.3 1 <0> -0.5680 18 H4 0.9974 2.4972 2.4989 H 1 <0> 0.0568 19 H5 0.3365 0.8445 2.4968 H 1 <0> 0.0604 20 H6 0.2473 -0.1234 -3.0808 H 1 <0> 0.0598 21 H7 -0.7092 0.8853 -2.0897 H 1 <0> 0.0854 22 H8 3.3240 2.6932 -1.2645 H 1 <0> 0.3789 23 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3792 24 H10 1.4895 -0.8253 1.1328 H 1 <0> 0.3713 25 H11 1.5711 1.3068 4.4888 H 1 <0> 0.3760 26 O8 -3.1119 1.1155 -3.8101 O.3 1 <0> -1.1957 27 O9 -2.0927 1.7310 -6.1542 O.3 1 <0> -1.1759 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 20 1 18 10 21 1 19 11 12 1 20 12 13 2 21 12 26 1 22 12 27 1 23 14 22 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC33358936 45 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2552 0.9367 2.7572 C.3 1 <0> 0.0905 2 C2 0.1632 -0.3389 1.9174 C.3 1 <0> 0.0936 3 H1 0.4556 -0.1199 0.8905 H 1 <0> 0.0950 4 C3 -1.2757 -0.8612 1.9383 C.3 1 <0> 0.0960 5 H2 -1.5827 -1.0419 2.9684 H 1 <0> 0.0730 6 C4 -1.3470 -2.1701 1.1458 C.3 1 <0> 0.0841 7 H3 -1.0878 -1.9803 0.1042 H 1 <0> 0.0852 8 C5 -0.3561 -3.1722 1.7460 C.3 1 <0> 0.0629 9 H4 -0.6445 -3.3996 2.7722 H 1 <0> 0.0907 10 C6 1.0473 -2.5606 1.7326 C.3 1 <0> 0.2070 11 H5 1.7497 -3.2523 2.1976 H 1 <0> 0.1232 12 O1 1.0368 -1.3309 2.4605 O.3 1 <0> -0.3668 13 O2 1.4460 -2.3122 0.3830 O.3 1 <0> -0.3568 14 C7 2.8280 -1.9792 0.2371 C.3 1 <0> 0.0206 15 H6 3.3029 -1.9611 1.2181 H 1 <0> 0.1114 16 C8 3.5147 -3.0259 -0.6426 C.3 1 <0> 0.0801 17 H7 4.5848 -2.8224 -0.6814 H 1 <0> 0.1161 18 C9 3.2815 -4.4189 -0.0541 C.3 1 <0> 0.0783 19 H8 2.2114 -4.6225 -0.0153 H 1 <0> 0.1180 20 C10 3.9682 -5.4656 -0.9338 C.3 1 <0> 0.0475 21 O3 3.6541 -6.7735 -0.4512 O.3 1 <0> -0.5653 22 O4 3.8254 -4.4754 1.2661 O.3 1 <0> -0.5490 23 O5 2.9708 -2.9694 -1.9628 O.3 1 <0> -0.5441 24 C11 2.9526 -0.6223 -0.4065 C.2 1 <0> 0.3510 25 O6 2.0153 -0.1483 -1.0024 O.2 1 <0> -0.3985 26 C12 4.2469 0.1431 -0.3065 C.3 1 <0> 0.0324 27 O7 4.1166 1.3908 -0.9909 O.3 1 <0> -0.5495 28 O8 -0.3625 -4.3728 0.9709 O.3 1 <0> -0.5479 29 O9 -2.6712 -2.7021 1.2196 O.3 1 <0> -0.5614 30 O10 -2.1435 0.1061 1.3440 O.3 1 <0> -0.5493 31 O11 1.5688 1.4878 2.6440 O.3 1 <0> -0.5664 32 H9 -0.4752 1.6617 2.3978 H 1 <0> 0.0747 33 H10 0.0491 0.7002 3.8010 H 1 <0> 0.0540 34 H11 3.6177 -5.3634 -1.9609 H 1 <0> 0.0656 35 H12 5.0473 -5.3159 -0.9015 H 1 <0> 0.0494 36 H13 4.0568 -7.4886 -0.9626 H 1 <0> 0.3830 37 H14 4.7761 -4.3036 1.3075 H 1 <0> 0.3778 38 H15 2.0201 -3.1412 -2.0042 H 1 <0> 0.3905 39 H16 4.4804 0.3267 0.7423 H 1 <0> 0.0834 40 H17 5.0490 -0.4385 -0.7608 H 1 <0> 0.0782 41 H18 4.9139 1.9374 -0.9675 H 1 <0> 0.3860 42 H19 0.2435 -5.0532 1.2947 H 1 <0> 0.3874 43 H20 -2.7888 -3.5328 0.7387 H 1 <0> 0.3931 44 H21 -3.0731 -0.1594 1.3235 H 1 <0> 0.3925 45 H22 1.6995 2.3003 3.1519 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 30 1 11 6 7 1 12 6 8 1 13 6 29 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 24 1 24 16 17 1 25 16 18 1 26 16 23 1 27 18 19 1 28 18 20 1 29 18 22 1 30 20 21 1 31 20 34 1 32 20 35 1 33 21 36 1 34 22 37 1 35 23 38 1 36 24 25 2 37 24 26 1 38 26 27 1 39 26 39 1 40 26 40 1 41 27 41 1 42 28 42 1 43 29 43 1 44 30 44 1 45 31 45 1 @MOLECULE ZINC03860906 47 46 0 0 0 SMALL USER_CHARGES [2-butanoyloxy-1-(butanoyloxymethyl)ethyl] butanoate @ATOM 1 C1 -3.4431 -0.3960 6.5306 C.3 1 <0> -0.1537 2 C2 -3.4430 -0.7563 5.0436 C.3 1 <0> -0.1152 3 C3 -2.1827 -0.1943 4.3828 C.3 1 <0> -0.1135 4 C4 -2.1826 -0.5492 2.9182 C.2 1 <0> 0.4627 5 O1 -3.0967 -1.1862 2.4508 O.2 1 <0> -0.5039 6 O2 -1.1669 -0.1575 2.1328 O.3 1 <0> -0.3516 7 C5 -1.2332 -0.5349 0.7323 C.3 1 <0> 0.0737 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0932 9 C7 -0.0048 -0.5063 -1.4432 C.3 1 <0> 0.0511 10 O3 1.2243 -0.1018 -2.1020 O.3 1 <0> -0.3439 11 C8 1.3766 -0.4662 -3.3848 C.2 1 <0> 0.4617 12 O4 0.5114 -1.1021 -3.9390 O.2 1 <0> -0.5062 13 C9 2.6265 -0.0822 -4.1340 C.3 1 <0> -0.1124 14 C10 2.5476 -0.6167 -5.5654 C.3 1 <0> -0.1145 15 C11 3.8167 -0.2269 -6.3260 C.3 1 <0> -0.1534 16 O5 -0.0176 1.4478 0.0100 O.3 1 <0> -0.3469 17 C12 1.1699 2.0734 0.0020 C.2 1 <0> 0.4609 18 O6 2.1921 1.4292 -0.0112 O.2 1 <0> -0.4885 19 C13 1.2284 3.5792 0.0096 C.3 1 <0> -0.1130 20 C14 2.6895 4.0330 -0.0020 C.3 1 <0> -0.1133 21 C15 2.7489 5.5618 0.0057 C.3 1 <0> -0.1538 22 H1 -2.5612 -0.8232 7.0080 H 1 <0> 0.0575 23 H2 -3.4272 0.6882 6.6418 H 1 <0> 0.0576 24 H3 -4.3409 -0.7964 7.0014 H 1 <0> 0.0621 25 H4 -4.3248 -0.3291 4.5662 H 1 <0> 0.0724 26 H5 -3.4589 -1.8405 4.9325 H 1 <0> 0.0722 27 H6 -1.3008 -0.6215 4.8602 H 1 <0> 0.1075 28 H7 -2.1667 0.8899 4.4940 H 1 <0> 0.1080 29 H8 -2.1311 -0.1099 0.2836 H 1 <0> 0.0899 30 H9 -1.2651 -1.6213 0.6498 H 1 <0> 0.0984 31 H10 0.9018 -0.3580 0.5054 H 1 <0> 0.1102 32 H11 -0.0796 -1.5937 -1.4496 H 1 <0> 0.0937 33 H12 -0.8575 -0.0803 -1.9718 H 1 <0> 0.0875 34 H13 2.7177 1.0037 -4.1561 H 1 <0> 0.1059 35 H14 3.4956 -0.5097 -3.6339 H 1 <0> 0.1079 36 H15 2.4565 -1.7027 -5.5433 H 1 <0> 0.0720 37 H16 1.6786 -0.1892 -6.0655 H 1 <0> 0.0716 38 H17 3.9079 0.8591 -6.3482 H 1 <0> 0.0573 39 H18 4.6858 -0.6543 -5.8260 H 1 <0> 0.0577 40 H19 3.7605 -0.6076 -7.3458 H 1 <0> 0.0620 41 H20 0.7206 3.9670 -0.8736 H 1 <0> 0.1042 42 H21 0.7376 3.9574 0.9063 H 1 <0> 0.1054 43 H22 3.1974 3.6452 0.8811 H 1 <0> 0.0720 44 H23 3.1804 3.6548 -0.8987 H 1 <0> 0.0721 45 H24 2.2410 5.9495 -0.8774 H 1 <0> 0.0567 46 H25 2.2580 5.9400 0.9024 H 1 <0> 0.0570 47 H26 3.7898 5.8850 -0.0025 H 1 <0> 0.0615 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 16 1 19 8 31 1 20 9 10 1 21 9 32 1 22 9 33 1 23 10 11 1 24 11 12 2 25 11 13 1 26 13 14 1 27 13 34 1 28 13 35 1 29 14 15 1 30 14 36 1 31 14 37 1 32 15 38 1 33 15 39 1 34 15 40 1 35 16 17 1 36 17 18 2 37 17 19 1 38 19 20 1 39 19 41 1 40 19 42 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 45 1 45 21 46 1 46 21 47 1 @MOLECULE ZINC06379175 51 52 0 0 0 SMALL USER_CHARGES methyl 4-(2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate @ATOM 1 C1 -4.4762 3.3732 -4.7759 C.3 1 <0> 0.0309 2 O1 -4.0183 2.6321 -3.6431 O.3 1 <0> -0.3460 3 C2 -4.1403 3.2215 -2.4355 C.2 1 <0> 0.5234 4 O2 -4.5356 4.3694 -2.3559 O.2 1 <0> -0.5224 5 C3 -3.8083 2.5042 -1.2611 C.2 1 <0> -0.3020 6 C4 -4.0637 3.0603 -0.0737 C.2 1 <0> 0.2000 7 O3 -3.7774 2.4603 1.0933 O.3 1 <0> -0.3261 8 C5 -3.5088 1.0320 1.0651 C.3 1 <0> 0.2595 9 H1 -4.4359 0.4872 0.8871 H 1 <0> 0.1047 10 C6 -2.5171 0.7513 -0.0722 C.3 1 <0> -0.0835 11 H2 -2.2650 -0.3090 -0.0876 H 1 <0> 0.1116 12 C7 -3.1812 1.1436 -1.3960 C.3 1 <0> -0.0118 13 H3 -3.9500 0.4128 -1.6471 H 1 <0> 0.0954 14 C8 -2.1275 1.1762 -2.5048 C.3 1 <0> -0.1791 15 C9 -1.5438 -0.2016 -2.6837 C.2 1 <0> 0.3436 16 O4 -1.5466 -0.7218 -3.7735 O.2 1 <0> -0.4536 17 C10 -1.2669 1.5679 0.1306 C.2 1 <0> -0.1463 18 C11 -0.1063 0.9713 0.2452 C.2 1 <0> -0.1741 19 O5 -2.9408 0.6239 2.3112 O.3 1 <0> -0.3242 20 C12 -3.8644 0.6325 3.4015 C.3 1 <0> 0.2205 21 H4 -4.3842 1.5902 3.4300 H 1 <0> 0.0705 22 C13 -3.1059 0.4238 4.7149 C.3 1 <0> 0.0672 23 H5 -2.4115 1.2496 4.8697 H 1 <0> 0.0717 24 C14 -4.1083 0.3741 5.8720 C.3 1 <0> 0.0787 25 H6 -4.6264 1.3301 5.9487 H 1 <0> 0.0795 26 C15 -5.1252 -0.7398 5.6047 C.3 1 <0> 0.0905 27 H7 -5.8751 -0.7472 6.3957 H 1 <0> 0.0747 28 C16 -5.8058 -0.4861 4.2570 C.3 1 <0> 0.1150 29 H8 -6.3510 0.4569 4.2968 H 1 <0> 0.0806 30 O6 -4.8149 -0.4206 3.2294 O.3 1 <0> -0.3717 31 C17 -6.7800 -1.6263 3.9544 C.3 1 <0> 0.0888 32 O7 -7.4987 -1.3331 2.7546 O.3 1 <0> -0.5702 33 O8 -4.4542 -2.0010 5.5709 O.3 1 <0> -0.5287 34 O9 -3.4160 0.1063 7.0931 O.3 1 <0> -0.5470 35 O10 -2.3814 -0.8066 4.6575 O.3 1 <0> -0.5214 36 H9 -5.5381 3.5914 -4.6623 H 1 <0> 0.0603 37 H10 -3.9191 4.3073 -4.8483 H 1 <0> 0.0614 38 H11 -4.3206 2.7863 -5.6811 H 1 <0> 0.1024 39 H12 -4.5215 4.0382 -0.0510 H 1 <0> 0.1893 40 H13 -2.5528 1.4717 -3.3602 H 1 <0> 0.1061 41 H14 -1.3354 1.8739 -2.2330 H 1 <0> 0.1022 42 H15 -1.1228 -0.7238 -1.8372 H 1 <0> 0.0912 43 H16 -1.3277 2.6450 0.1815 H 1 <0> 0.1130 44 H17 -0.0454 -0.1058 0.1943 H 1 <0> 0.1000 45 H18 0.7903 1.5567 0.3861 H 1 <0> 0.1032 46 H19 -6.2240 -2.5552 3.8271 H 1 <0> 0.0703 47 H20 -7.4820 -1.7335 4.7814 H 1 <0> 0.0647 48 H21 -8.1361 -2.0148 2.5013 H 1 <0> 0.3848 49 H22 -4.0000 -2.2270 6.3941 H 1 <0> 0.3853 50 H23 -2.7550 0.7731 7.3248 H 1 <0> 0.3869 51 H24 -1.7308 -0.8470 3.9433 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 12 1 9 5 6 2 10 6 7 1 11 6 39 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 19 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 14 15 1 22 14 40 1 23 14 41 1 24 15 16 2 25 15 42 1 26 17 18 2 27 17 43 1 28 18 44 1 29 18 45 1 30 19 20 1 31 20 21 1 32 20 30 1 33 20 22 1 34 22 23 1 35 22 24 1 36 22 35 1 37 24 25 1 38 24 26 1 39 24 34 1 40 26 27 1 41 26 28 1 42 26 33 1 43 28 29 1 44 28 30 1 45 28 31 1 46 31 32 1 47 31 46 1 48 31 47 1 49 32 48 1 50 33 49 1 51 34 50 1 52 35 51 1 @MOLECULE ZINC08101126 10 9 0 0 0 SMALL USER_CHARGES guanidine @ATOM 1 C1 -1.4567 1.9661 0.0197 C.cat 1 <0> 0.7470 2 N1 -0.1090 1.6946 0.0119 N.pl3 1 <0> -0.8054 3 N2 -1.8955 3.2690 0.0289 N.pl3 1 <0> -0.8160 4 H1 -2.1071 0.0360 0.0122 H 1 <0> 0.4534 5 H2 0.2006 0.7754 0.0053 H 1 <0> 0.4400 6 H3 0.5323 2.4224 0.0088 H 1 <0> 0.4415 7 H4 -1.2541 3.9967 0.0298 H 1 <0> 0.4376 8 H5 -2.8464 3.4605 0.0344 H 1 <0> 0.4390 9 N3 -2.3827 1.0181 0.0189 N.pl3 1 <0> -0.7957 10 H6 -3.3775 1.2722 0.0251 H 1 <0> 0.4585 @BOND 1 1 2 1 2 1 3 1 3 1 9 2 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 9 10 1 @MOLECULE ZINC06920376 61 60 0 0 0 SMALL USER_CHARGES icosanoic acid @ATOM 1 C1 14.9192 20.9373 -0.0280 C.3 1 <0> -0.1540 2 C2 14.8599 19.4085 -0.0356 C.3 1 <0> -0.1262 3 C3 13.3987 18.9548 -0.0241 C.3 1 <0> -0.1213 4 C4 13.3394 17.4259 -0.0317 C.3 1 <0> -0.1211 5 C5 11.8783 16.9722 -0.0202 C.3 1 <0> -0.1206 6 C6 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1206 7 C7 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1205 8 C8 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1206 9 C9 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1204 10 C10 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1206 11 C11 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1202 12 C12 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1205 13 C13 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 14 C14 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 15 C15 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 16 C16 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 17 C17 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 18 C18 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 19 C19 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 20 C20 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 21 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 22 H1 14.4284 21.3155 0.8688 H 1 <0> 0.0532 23 H2 15.9601 21.2606 -0.0362 H 1 <0> 0.0529 24 H3 14.4114 21.3251 -0.9111 H 1 <0> 0.0532 25 H4 15.3677 19.0208 0.8475 H 1 <0> 0.0602 26 H5 15.3507 19.0303 -0.9323 H 1 <0> 0.0602 27 H6 12.8909 19.3425 -0.9072 H 1 <0> 0.0605 28 H7 12.9079 19.3330 0.8727 H 1 <0> 0.0605 29 H8 13.8472 17.0382 0.8514 H 1 <0> 0.0604 30 H9 13.8302 17.0478 -0.9285 H 1 <0> 0.0604 31 H10 11.3704 17.3600 -0.9033 H 1 <0> 0.0603 32 H11 11.3874 17.3504 0.8765 H 1 <0> 0.0603 33 H12 12.3268 15.0556 0.8553 H 1 <0> 0.0603 34 H13 12.3098 15.0652 -0.9246 H 1 <0> 0.0603 35 H14 9.8500 15.3774 -0.8994 H 1 <0> 0.0602 36 H15 9.8670 15.3678 0.8804 H 1 <0> 0.0602 37 H16 10.8063 13.0731 0.8591 H 1 <0> 0.0602 38 H17 10.7893 13.0826 -0.9207 H 1 <0> 0.0602 39 H18 8.3295 13.3948 -0.8956 H 1 <0> 0.0601 40 H19 8.3465 13.3853 0.8843 H 1 <0> 0.0600 41 H20 9.2858 11.0905 0.8630 H 1 <0> 0.0601 42 H21 9.2688 11.1001 -0.9169 H 1 <0> 0.0601 43 H22 6.8090 11.4123 -0.8917 H 1 <0> 0.0599 44 H23 6.8260 11.4027 0.8882 H 1 <0> 0.0599 45 H24 7.7653 9.1080 0.8669 H 1 <0> 0.0600 46 H25 7.7483 9.1175 -0.9130 H 1 <0> 0.0600 47 H26 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 48 H27 5.3056 9.4201 0.8920 H 1 <0> 0.0595 49 H28 6.2449 7.1254 0.8707 H 1 <0> 0.0599 50 H29 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 51 H30 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 52 H31 3.7851 7.4376 0.8959 H 1 <0> 0.0587 53 H32 4.7244 5.1428 0.8746 H 1 <0> 0.0595 54 H33 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 55 H34 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 56 H35 2.2646 5.4550 0.8998 H 1 <0> 0.0553 57 H36 3.2039 3.1603 0.8785 H 1 <0> 0.0583 58 H37 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 59 H38 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 60 H39 0.7441 3.4725 0.9036 H 1 <0> 0.0612 61 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 12 1 33 11 43 1 34 11 44 1 35 12 13 1 36 12 45 1 37 12 46 1 38 13 14 1 39 13 47 1 40 13 48 1 41 14 15 1 42 14 49 1 43 14 50 1 44 15 16 1 45 15 51 1 46 15 52 1 47 16 17 1 48 16 53 1 49 16 54 1 50 17 18 1 51 17 55 1 52 17 56 1 53 18 19 1 54 18 57 1 55 18 58 1 56 19 20 1 57 19 59 1 58 19 60 1 59 20 21 2 60 20 61 1 @MOLECULE ZINC06379177 51 52 0 0 0 SMALL USER_CHARGES methyl 4-(2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate @ATOM 1 C1 3.5354 -0.0733 0.0701 C.3 1 <0> 0.0294 2 O1 2.7129 1.0874 -0.0655 O.3 1 <0> -0.3486 3 C2 1.3773 0.8964 -0.0549 C.2 1 <0> 0.5241 4 O2 0.9245 -0.2326 -0.0274 O.2 1 <0> -0.5188 5 C3 0.5029 2.0094 -0.0756 C.2 1 <0> -0.3160 6 C4 -0.8087 1.8001 0.0675 C.2 1 <0> 0.2021 7 O3 -1.7153 2.7908 0.0479 O.3 1 <0> -0.3292 8 C5 -1.2279 4.1482 0.2380 C.3 1 <0> 0.2586 9 H1 -0.9263 4.2917 1.2756 H 1 <0> 0.1061 10 C6 -0.0198 4.3563 -0.6855 C.3 1 <0> -0.0794 11 H2 -0.3071 4.1548 -1.7175 H 1 <0> 0.0951 12 C7 1.0847 3.3845 -0.2576 C.3 1 <0> -0.0102 13 H3 1.5206 3.7217 0.6828 H 1 <0> 0.1035 14 C8 2.1697 3.3403 -1.3354 C.3 1 <0> -0.1786 15 C9 1.6031 2.7358 -2.5942 C.2 1 <0> 0.3444 16 O4 1.5803 3.3793 -3.6158 O.2 1 <0> -0.4556 17 C10 0.4754 5.7743 -0.5626 C.2 1 <0> -0.1513 18 C11 0.5177 6.5472 -1.6195 C.2 1 <0> -0.1598 19 O5 -2.2574 5.0806 -0.0978 O.3 1 <0> -0.3235 20 C12 -3.3324 5.1231 0.8427 C.3 1 <0> 0.2205 21 H4 -3.6825 4.1100 1.0406 H 1 <0> 0.0700 22 C13 -4.4805 5.9573 0.2683 C.3 1 <0> 0.0664 23 H5 -4.8584 5.4823 -0.6370 H 1 <0> 0.0713 24 C14 -5.6038 6.0483 1.3057 C.3 1 <0> 0.0791 25 H6 -5.9976 5.0517 1.5052 H 1 <0> 0.0793 26 C15 -5.0419 6.6456 2.5995 C.3 1 <0> 0.0907 27 H7 -5.8208 6.6638 3.3618 H 1 <0> 0.0746 28 C16 -3.8721 5.7848 3.0838 C.3 1 <0> 0.1145 29 H8 -4.2293 4.7805 3.3112 H 1 <0> 0.0803 30 O6 -2.8771 5.7164 2.0604 O.3 1 <0> -0.3701 31 C17 -3.2668 6.4084 4.3431 C.3 1 <0> 0.0892 32 O7 -2.2512 5.5465 4.8604 O.3 1 <0> -0.5701 33 O8 -4.5848 7.9767 2.3519 O.3 1 <0> -0.5285 34 O9 -6.6485 6.8859 0.8068 O.3 1 <0> -0.5469 35 O10 -4.0086 7.2701 -0.0410 O.3 1 <0> -0.5211 36 H9 3.3314 -0.7611 -0.7505 H 1 <0> 0.0623 37 H10 4.5849 0.2202 0.0458 H 1 <0> 0.1030 38 H11 3.3174 -0.5643 1.0185 H 1 <0> 0.0614 39 H12 -1.1566 0.7864 0.2009 H 1 <0> 0.1910 40 H13 2.4884 4.2688 -1.5258 H 1 <0> 0.0866 41 H14 3.0051 2.7340 -0.9853 H 1 <0> 0.1275 42 H15 1.2173 1.7271 -2.5826 H 1 <0> 0.0844 43 H16 0.7953 6.1534 0.3967 H 1 <0> 0.1176 44 H17 0.8725 7.5634 -1.5315 H 1 <0> 0.1047 45 H18 0.1977 6.1682 -2.5788 H 1 <0> 0.0976 46 H19 -2.8307 7.3762 4.0956 H 1 <0> 0.0702 47 H20 -4.0465 6.5423 5.0930 H 1 <0> 0.0646 48 H21 -1.8230 5.8795 5.6609 H 1 <0> 0.3845 49 H22 -5.2754 8.5783 2.0415 H 1 <0> 0.3852 50 H23 -7.0507 6.5672 -0.0128 H 1 <0> 0.3870 51 H24 -3.2915 7.2877 -0.6896 H 1 <0> 0.3808 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 12 1 9 5 6 2 10 6 7 1 11 6 39 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 19 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 14 15 1 22 14 40 1 23 14 41 1 24 15 16 2 25 15 42 1 26 17 18 2 27 17 43 1 28 18 44 1 29 18 45 1 30 19 20 1 31 20 21 1 32 20 30 1 33 20 22 1 34 22 23 1 35 22 24 1 36 22 35 1 37 24 25 1 38 24 26 1 39 24 34 1 40 26 27 1 41 26 28 1 42 26 33 1 43 28 29 1 44 28 30 1 45 28 31 1 46 31 32 1 47 31 46 1 48 31 47 1 49 32 48 1 50 33 49 1 51 34 50 1 52 35 51 1 @MOLECULE ZINC13542645 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3003 0.0092 C.2 1 <0> 0.1309 2 C2 1.3142 1.7608 -0.0010 C.2 1 <0> -0.3395 3 C3 2.1466 0.6305 -0.0151 C.2 1 <0> 0.3505 4 N1 3.4783 0.7986 -0.0273 N.2 1 <0> -0.5319 5 C4 4.0215 1.9806 -0.0265 C.2 1 <0> 0.4212 6 N2 3.2972 3.1279 -0.0134 N.am 1 <0> -0.6518 7 C5 1.9444 3.0809 -0.0004 C.2 1 <0> 0.5763 8 O1 1.2768 4.0999 0.0110 O.2 1 <0> -0.5145 9 N3 1.3284 -0.4537 -0.0131 N.pl3 1 <0> -0.3497 10 N4 0.0021 -0.0041 0.0020 N.2 1 <0> -0.2569 11 C6 1.7595 -1.8538 -0.0251 C.3 1 <0> 0.3328 12 H1 2.8086 -1.9246 -0.3125 H 1 <0> 0.1309 13 C7 1.5372 -2.4969 1.3617 C.3 1 <0> 0.0790 14 H2 0.7561 -1.9676 1.9074 H 1 <0> 0.0910 15 C8 1.0894 -3.9400 1.0389 C.3 1 <0> 0.0490 16 H3 0.0868 -4.1241 1.4250 H 1 <0> 0.0878 17 C9 1.0940 -3.9980 -0.5048 C.3 1 <0> 0.0480 18 H4 2.0407 -4.3994 -0.8665 H 1 <0> 0.0982 19 O2 0.9378 -2.6251 -0.9282 O.3 1 <0> -0.3375 20 C10 -0.0722 -4.8502 -1.0093 C.3 1 <0> 0.0823 21 O3 0.0171 -4.9873 -2.4289 O.3 1 <0> -0.5638 22 O4 2.0146 -4.8845 1.5810 O.3 1 <0> -0.5406 23 O5 2.7537 -2.5031 2.1115 O.3 1 <0> -0.5337 24 H5 -0.8995 1.9206 0.0250 H 1 <0> 0.2022 25 H6 5.0991 2.0520 -0.0363 H 1 <0> 0.2199 26 H7 -0.0292 -5.8358 -0.5457 H 1 <0> 0.0658 27 H8 -1.0142 -4.3673 -0.7494 H 1 <0> 0.0617 28 H9 -0.6920 -5.5169 -2.8183 H 1 <0> 0.3859 29 H10 1.7818 -5.8070 1.4078 H 1 <0> 0.3873 30 H11 2.6714 -2.8961 2.9913 H 1 <0> 0.3924 31 H12 3.7507 3.9854 -0.0134 H 1 <0> 0.4267 @BOND 1 1 10 2 2 1 2 1 3 1 24 1 4 2 7 1 5 2 3 2 6 3 4 1 7 3 9 1 8 4 5 2 9 5 6 1 10 5 25 1 11 6 7 am 12 6 31 1 13 7 8 2 14 9 10 1 15 9 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 26 1 30 20 27 1 31 21 28 1 32 22 29 1 33 23 30 1 @MOLECULE ZINC06379180 51 52 0 0 0 SMALL USER_CHARGES methyl 4-(2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate @ATOM 1 C1 2.2227 1.2296 -3.6501 C.3 1 <0> 0.0316 2 O1 1.5496 1.1814 -2.3905 O.3 1 <0> -0.3482 3 C2 0.2664 1.5977 -2.3654 C.2 1 <0> 0.5234 4 O2 -0.2374 2.0769 -3.3639 O.2 1 <0> -0.5254 5 C3 -0.4938 1.4769 -1.1774 C.2 1 <0> -0.3020 6 C4 -1.7963 1.7714 -1.2142 C.2 1 <0> 0.2093 7 O3 -2.5956 1.6946 -0.1376 O.3 1 <0> -0.2894 8 C5 -2.1103 0.9397 1.0058 C.3 1 <0> 0.2498 9 H1 -2.7375 1.1433 1.8737 H 1 <0> 0.1245 10 C6 -0.6685 1.3785 1.2948 C.3 1 <0> -0.0826 11 H2 -0.2958 0.8569 2.1764 H 1 <0> 0.1068 12 C7 0.1947 1.0220 0.0802 C.3 1 <0> -0.0041 13 H3 0.3418 -0.0574 0.0436 H 1 <0> 0.0943 14 C8 1.5523 1.7176 0.1981 C.3 1 <0> -0.1823 15 C9 2.2662 1.2207 1.4287 C.2 1 <0> 0.3444 16 O4 3.3810 0.7653 1.3375 O.2 1 <0> -0.4554 17 C10 -0.6270 2.8667 1.5285 C.2 1 <0> -0.1518 18 C11 -0.1747 3.3391 2.6636 C.2 1 <0> -0.1730 19 O5 -2.1389 -0.4576 0.7079 O.3 1 <0> -0.3593 20 C12 -3.4530 -0.9824 0.5080 C.3 1 <0> 0.2260 21 H4 -4.0949 -0.6800 1.3354 H 1 <0> 0.0616 22 C13 -3.3881 -2.5106 0.4440 C.3 1 <0> 0.0651 23 H5 -3.0230 -2.8998 1.3944 H 1 <0> 0.0693 24 C14 -4.7904 -3.0624 0.1696 C.3 1 <0> 0.0791 25 H6 -5.4527 -2.8020 0.9953 H 1 <0> 0.0781 26 C15 -5.3238 -2.4483 -1.1283 C.3 1 <0> 0.0899 27 H7 -6.3430 -2.7928 -1.3035 H 1 <0> 0.0728 28 C16 -5.3140 -0.9225 -1.0036 C.3 1 <0> 0.1144 29 H8 -5.9804 -0.6195 -0.1960 H 1 <0> 0.0788 30 O6 -3.9862 -0.4778 -0.7180 O.3 1 <0> -0.3562 31 C17 -5.7889 -0.3000 -2.3180 C.3 1 <0> 0.0903 32 O7 -5.8897 1.1172 -2.1649 O.3 1 <0> -0.5657 33 O8 -4.4918 -2.8435 -2.2208 O.3 1 <0> -0.5281 34 O9 -4.7291 -4.4838 0.0360 O.3 1 <0> -0.5471 35 O10 -2.5047 -2.9075 -0.6069 O.3 1 <0> -0.5203 36 H9 1.6965 0.6001 -4.3677 H 1 <0> 0.0592 37 H10 2.2411 2.2573 -4.0131 H 1 <0> 0.0598 38 H11 3.2441 0.8684 -3.5303 H 1 <0> 0.1004 39 H12 -2.2267 2.0856 -2.1535 H 1 <0> 0.1801 40 H13 2.1026 1.5139 -0.6116 H 1 <0> 0.1048 41 H14 1.4033 2.7947 0.2745 H 1 <0> 0.0997 42 H15 1.7809 1.2718 2.3922 H 1 <0> 0.0879 43 H16 -0.9701 3.5437 0.7602 H 1 <0> 0.1186 44 H17 -0.1449 4.4056 2.8311 H 1 <0> 0.1073 45 H18 0.1685 2.6620 3.4318 H 1 <0> 0.1005 46 H19 -5.0742 -0.5301 -3.1082 H 1 <0> 0.0681 47 H20 -6.7651 -0.7073 -2.5812 H 1 <0> 0.0619 48 H21 -6.1863 1.5787 -2.9612 H 1 <0> 0.3831 49 H22 -4.4512 -3.7998 -2.3584 H 1 <0> 0.3844 50 H23 -4.3992 -4.9389 0.8229 H 1 <0> 0.3862 51 H24 -1.5982 -2.5881 -0.5004 H 1 <0> 0.3797 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 12 1 9 5 6 2 10 6 7 1 11 6 39 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 19 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 14 15 1 22 14 40 1 23 14 41 1 24 15 16 2 25 15 42 1 26 17 18 2 27 17 43 1 28 18 44 1 29 18 45 1 30 19 20 1 31 20 21 1 32 20 30 1 33 20 22 1 34 22 23 1 35 22 24 1 36 22 35 1 37 24 25 1 38 24 26 1 39 24 34 1 40 26 27 1 41 26 28 1 42 26 33 1 43 28 29 1 44 28 30 1 45 28 31 1 46 31 32 1 47 31 46 1 48 31 47 1 49 32 48 1 50 33 49 1 51 34 50 1 52 35 51 1 @MOLECULE ZINC06379183 51 52 0 0 0 SMALL USER_CHARGES methyl 4-(2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate @ATOM 1 C1 -4.6786 3.5110 4.6086 C.3 1 <0> 0.0348 2 O1 -4.2029 2.7692 3.4837 O.3 1 <0> -0.3590 3 C2 -4.2729 3.3719 2.2785 C.2 1 <0> 0.5223 4 O2 -4.7260 4.4973 2.1866 O.2 1 <0> -0.5200 5 C3 -3.8192 2.6949 1.1211 C.2 1 <0> -0.3241 6 C4 -3.8997 3.3142 -0.0598 C.2 1 <0> 0.2118 7 O3 -3.4880 2.7557 -1.2097 O.3 1 <0> -0.2899 8 C5 -3.2772 1.3176 -1.2193 C.3 1 <0> 0.2566 9 H1 -4.2383 0.8045 -1.1879 H 1 <0> 0.0884 10 C6 -2.4506 0.9442 0.0188 C.3 1 <0> -0.0759 11 H2 -2.2412 -0.1255 0.0120 H 1 <0> 0.1095 12 C7 -3.2640 1.3034 1.2665 C.3 1 <0> -0.0120 13 H3 -2.6203 1.2583 2.1449 H 1 <0> 0.1123 14 C8 -4.4158 0.3094 1.4276 C.3 1 <0> -0.1833 15 C9 -5.1418 0.5867 2.7188 C.2 1 <0> 0.3524 16 O4 -6.3329 0.7854 2.7111 O.2 1 <0> -0.4639 17 C10 -1.1558 1.7153 0.0169 C.2 1 <0> -0.1449 18 C11 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1698 19 O5 -2.5692 0.9423 -2.4025 O.3 1 <0> -0.3277 20 C12 -3.3059 1.1458 -3.6099 C.3 1 <0> 0.2215 21 H4 -4.2959 0.7005 -3.5111 H 1 <0> 0.0594 22 C13 -2.5645 0.4890 -4.7772 C.3 1 <0> 0.0662 23 H5 -2.5028 -0.5864 -4.6107 H 1 <0> 0.0695 24 C14 -3.3288 0.7629 -6.0761 C.3 1 <0> 0.0788 25 H6 -4.3160 0.3040 -6.0220 H 1 <0> 0.0782 26 C15 -3.4766 2.2764 -6.2592 C.3 1 <0> 0.0903 27 H7 -4.0672 2.4793 -7.1526 H 1 <0> 0.0731 28 C16 -4.1828 2.8642 -5.0347 C.3 1 <0> 0.1117 29 H8 -5.1842 2.4413 -4.9548 H 1 <0> 0.0774 30 O6 -3.4363 2.5471 -3.8581 O.3 1 <0> -0.3493 31 C17 -4.2809 4.3839 -5.1825 C.3 1 <0> 0.0914 32 O7 -5.0403 4.9200 -4.0971 O.3 1 <0> -0.5664 33 O8 -2.1836 2.8695 -6.3953 O.3 1 <0> -0.5276 34 O9 -2.6073 0.2158 -7.1817 O.3 1 <0> -0.5467 35 O10 -1.2474 1.0348 -4.8740 O.3 1 <0> -0.5200 36 H9 -4.1023 4.4309 4.7073 H 1 <0> 0.0622 37 H10 -5.7310 3.7553 4.4640 H 1 <0> 0.0614 38 H11 -4.5654 2.9126 5.5126 H 1 <0> 0.1027 39 H12 -4.3157 4.3104 -0.0913 H 1 <0> 0.1877 40 H13 -5.0502 0.4073 0.6608 H 1 <0> 0.0744 41 H14 -4.0198 -0.7060 1.4442 H 1 <0> 0.1065 42 H15 -4.5968 0.6077 3.6509 H 1 <0> 0.1043 43 H16 -1.1705 2.7952 0.0228 H 1 <0> 0.1119 44 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.0978 45 H18 0.9153 1.6285 0.0021 H 1 <0> 0.1020 46 H19 -3.2799 4.8152 -5.1736 H 1 <0> 0.0690 47 H20 -4.7726 4.6263 -6.1246 H 1 <0> 0.0615 48 H21 -5.1435 5.8810 -4.1262 H 1 <0> 0.3829 49 H22 -1.6788 2.5429 -7.1526 H 1 <0> 0.3841 50 H23 -2.4766 -0.7410 -7.1313 H 1 <0> 0.3861 51 H24 -0.7075 0.9020 -4.0828 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 12 1 9 5 6 2 10 6 7 1 11 6 39 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 19 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 14 15 1 22 14 40 1 23 14 41 1 24 15 16 2 25 15 42 1 26 17 18 2 27 17 43 1 28 18 44 1 29 18 45 1 30 19 20 1 31 20 21 1 32 20 30 1 33 20 22 1 34 22 23 1 35 22 24 1 36 22 35 1 37 24 25 1 38 24 26 1 39 24 34 1 40 26 27 1 41 26 28 1 42 26 33 1 43 28 29 1 44 28 30 1 45 28 31 1 46 31 32 1 47 31 46 1 48 31 47 1 49 32 48 1 50 33 49 1 51 34 50 1 52 35 51 1 @MOLECULE ZINC03894277 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4600 0.0101 C.2 1 <0> 0.0022 2 C2 1.1707 2.1184 0.0023 C.2 1 <0> -0.2410 3 C3 2.3765 1.3882 -0.0132 C.2 1 <0> 0.5074 4 O1 3.4351 1.9907 -0.0201 O.2 1 <0> -0.4607 5 O2 2.3880 0.0463 -0.0199 O.3 1 <0> -0.2682 6 C4 1.2420 -0.6692 -0.0129 C.ar 1 <0> 0.1344 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1290 8 C6 -1.1889 -0.7400 0.0089 C.ar 1 <0> -0.1085 9 C7 -1.1392 -2.1173 0.0006 C.ar 1 <0> 0.0814 10 C8 0.0935 -2.7762 -0.0142 C.ar 1 <0> 0.1429 11 C9 1.2750 -2.0558 -0.0207 C.ar 1 <0> -0.1307 12 O3 0.1320 -4.1337 -0.0219 O.3 1 <0> -0.4779 13 O4 -2.2930 -2.8376 0.0072 O.3 1 <0> -0.3171 14 C10 -3.5175 -2.1011 0.0229 C.3 1 <0> 0.2091 15 H1 -3.5330 -1.4038 -0.8148 H 1 <0> 0.1157 16 C11 -4.6973 -3.0693 -0.0969 C.3 1 <0> 0.0690 17 H2 -4.5964 -3.6552 -1.0104 H 1 <0> 0.0772 18 C12 -4.7033 -4.0069 1.1145 C.3 1 <0> 0.0815 19 H3 -3.7929 -4.6063 1.1161 H 1 <0> 0.0874 20 C13 -4.7670 -3.1685 2.3948 C.3 1 <0> 0.0930 21 H4 -4.7159 -3.8253 3.2632 H 1 <0> 0.0731 22 C14 -3.5845 -2.1964 2.4184 C.3 1 <0> 0.1047 23 H5 -2.6514 -2.7594 2.4377 H 1 <0> 0.0860 24 O5 -3.6212 -1.3750 1.2493 O.3 1 <0> -0.3513 25 C15 -3.6740 -1.3141 3.6651 C.3 1 <0> 0.0891 26 O6 -2.5112 -0.4877 3.7484 O.3 1 <0> -0.5676 27 O7 -5.9919 -2.4331 2.4237 O.3 1 <0> -0.5330 28 O8 -5.8422 -4.8674 1.0473 O.3 1 <0> -0.5516 29 O9 -5.9196 -2.3301 -0.1362 O.3 1 <0> -0.5136 30 H6 -0.9519 2.0019 0.0263 H 1 <0> 0.1557 31 H7 1.1916 3.1982 0.0075 H 1 <0> 0.1668 32 H8 -2.1414 -0.2311 0.0211 H 1 <0> 0.1550 33 H9 2.2229 -2.5733 -0.0322 H 1 <0> 0.1588 34 H10 0.1350 -4.5221 -0.9075 H 1 <0> 0.3972 35 H11 -4.5625 -0.6858 3.6025 H 1 <0> 0.0685 36 H12 -3.7363 -1.9441 4.5524 H 1 <0> 0.0627 37 H13 -2.5001 0.0995 4.5166 H 1 <0> 0.3834 38 H14 -6.7840 -2.9876 2.4065 H 1 <0> 0.3852 39 H15 -5.8688 -5.4236 0.2567 H 1 <0> 0.3860 40 H16 -5.9819 -1.7122 -0.8774 H 1 <0> 0.3768 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 32 1 14 9 10 ar 15 9 13 1 16 10 11 ar 17 10 12 1 18 11 33 1 19 12 34 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 35 1 38 25 36 1 39 26 37 1 40 27 38 1 41 28 39 1 42 29 40 1 @MOLECULE ZINC00265002 18 18 0 0 0 SMALL USER_CHARGES 2-(2-furylcarbonylamino)acetic acid @ATOM 1 C1 -3.4640 2.4074 0.0324 C.2 1 <0> -0.2273 2 C2 -2.5339 1.3562 0.0214 C.2 1 <0> -0.1332 3 C3 -1.2943 1.9287 0.0187 C.2 1 <0> -0.0625 4 O1 -1.4532 3.2684 0.0326 O.3 1 <0> -0.1593 5 C4 -2.7602 3.5610 0.0358 C.2 1 <0> -0.0150 6 C5 -0.0144 1.2128 0.0087 C.2 1 <0> 0.5888 7 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5366 8 N1 1.1435 1.9025 0.0014 N.am 1 <0> -0.6900 9 C6 2.4220 1.1873 -0.0147 C.3 1 <0> 0.0735 10 C7 3.5540 2.1821 -0.0202 C.2 1 <0> 0.4595 11 O3 3.3171 3.3669 -0.0115 O.co2 1 <0> -0.6336 12 H1 -4.5398 2.3122 0.0369 H 1 <0> 0.1541 13 H2 -2.7558 0.2992 0.0159 H 1 <0> 0.1588 14 H3 -3.1821 4.5551 0.0445 H 1 <0> 0.2078 15 H4 1.1303 2.8723 0.0067 H 1 <0> 0.4130 16 H5 2.4967 0.5567 0.8712 H 1 <0> 0.0782 17 H6 2.4797 0.5663 -0.9086 H 1 <0> 0.0783 18 O4 4.8254 1.7519 -0.0346 O.co2 1 <0> -0.7547 @BOND 1 1 5 2 2 1 2 1 3 1 12 1 4 2 3 2 5 2 13 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 8 15 1 14 9 10 1 15 9 16 1 16 9 17 1 17 10 11 2 18 10 18 1 @MOLECULE ZINC22055353 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0858 1.6680 0.0712 C.3 1 <0> 0.0266 2 C2 -0.1575 0.1562 -0.1529 C.3 1 <0> -0.0568 3 H1 0.4838 -0.3490 0.5694 H 1 <0> 0.1460 4 C3 -1.5792 -0.3110 0.0245 C.2 1 <0> 0.4987 5 O1 -2.3354 -0.3391 -0.9314 O.co2 1 <0> -0.6713 6 O2 -1.9732 -0.6610 1.1240 O.co2 1 <0> -0.6278 7 N1 0.2953 -0.1590 -1.5143 N.4 1 <0> -0.6048 8 S1 1.6468 2.2039 0.0298 S.3 1 <0> -0.9510 9 S2 2.3950 1.6037 1.8415 S.o2 1 <0> 2.5937 10 O3 3.6543 2.3066 2.0322 O.2 1 <0> -0.9538 11 O4 1.4104 1.9704 2.8476 O.2 1 <0> -0.9596 12 O5 2.5829 0.1633 1.7647 O.3 1 <0> -0.9702 13 H2 -0.6429 2.1786 -0.7142 H 1 <0> 0.1207 14 H3 -0.5186 1.9124 1.0413 H 1 <0> 0.1301 15 H4 -0.2346 0.3843 -2.1792 H 1 <0> 0.4274 16 H5 1.2753 0.0639 -1.6029 H 1 <0> 0.4250 17 H6 0.1561 -1.1417 -1.6960 H 1 <0> 0.4269 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 15 1 11 7 16 1 12 7 17 1 13 8 9 1 14 9 10 2 15 9 11 2 16 9 12 1 @MOLECULE ZINC03894276 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4600 0.0101 C.2 1 <0> 0.0014 2 C2 1.1707 2.1184 0.0023 C.2 1 <0> -0.2400 3 C3 2.3765 1.3882 -0.0132 C.2 1 <0> 0.5071 4 O1 3.4351 1.9907 -0.0201 O.2 1 <0> -0.4602 5 O2 2.3880 0.0463 -0.0199 O.3 1 <0> -0.2675 6 C4 1.2420 -0.6692 -0.0129 C.ar 1 <0> 0.1340 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1296 8 C6 -1.1889 -0.7400 0.0089 C.ar 1 <0> -0.1122 9 C7 -1.1392 -2.1173 0.0006 C.ar 1 <0> 0.0847 10 C8 0.0935 -2.7762 -0.0142 C.ar 1 <0> 0.1453 11 C9 1.2750 -2.0558 -0.0207 C.ar 1 <0> -0.1286 12 O3 0.1320 -4.1337 -0.0219 O.3 1 <0> -0.4781 13 O4 -2.2930 -2.8376 0.0072 O.3 1 <0> -0.2799 14 C10 -3.5175 -2.1011 0.0229 C.3 1 <0> 0.2203 15 H1 -3.4812 -1.3522 0.8141 H 1 <0> 0.0699 16 C11 -4.6853 -3.0574 0.2784 C.3 1 <0> 0.0676 17 H2 -4.5703 -3.5190 1.2591 H 1 <0> 0.0747 18 C12 -5.9987 -2.2704 0.2339 C.3 1 <0> 0.0794 19 H3 -6.0074 -1.5299 1.0337 H 1 <0> 0.0805 20 C13 -6.1119 -1.5635 -1.1203 C.3 1 <0> 0.0899 21 H4 -7.0171 -0.9565 -1.1398 H 1 <0> 0.0763 22 C14 -4.8890 -0.6648 -1.3217 C.3 1 <0> 0.1118 23 H5 -4.8707 0.1030 -0.5482 H 1 <0> 0.0813 24 O5 -3.7005 -1.4538 -1.2379 O.3 1 <0> -0.3636 25 C15 -4.9649 -0.0008 -2.6980 C.3 1 <0> 0.0893 26 O6 -3.8864 0.9259 -2.8400 O.3 1 <0> -0.5700 27 O7 -6.1674 -2.5375 -2.1644 O.3 1 <0> -0.5286 28 O8 -7.0990 -3.1669 0.4005 O.3 1 <0> -0.5454 29 O9 -4.7007 -4.0719 -0.7279 O.3 1 <0> -0.5203 30 H6 -0.9519 2.0019 0.0263 H 1 <0> 0.1555 31 H7 1.1916 3.1982 0.0075 H 1 <0> 0.1671 32 H8 -2.1414 -0.2311 0.0211 H 1 <0> 0.1488 33 H9 2.2229 -2.5733 -0.0322 H 1 <0> 0.1602 34 H10 0.1350 -4.5221 -0.9075 H 1 <0> 0.3998 35 H11 -4.8933 -0.7632 -3.4737 H 1 <0> 0.0706 36 H12 -5.9133 0.5278 -2.7946 H 1 <0> 0.0657 37 H13 -3.8718 1.3850 -3.6909 H 1 <0> 0.3857 38 H14 -6.9171 -3.1446 -2.0964 H 1 <0> 0.3864 39 H15 -7.0869 -3.6535 1.2361 H 1 <0> 0.3881 40 H16 -3.8959 -4.6070 -0.7593 H 1 <0> 0.3823 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 32 1 14 9 10 ar 15 9 13 1 16 10 11 ar 17 10 12 1 18 11 33 1 19 12 34 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 35 1 38 25 36 1 39 26 37 1 40 27 38 1 41 28 39 1 42 29 40 1 @MOLECULE ZINC01733926 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0890 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1154 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0957 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1509 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0958 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1166 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0996 8 N1 4.1518 -0.9524 1.3379 N.pl3 1 <0> -0.5468 9 C8 4.2384 -2.1609 1.7819 C.2 1 <0> 0.4873 10 O1 3.9231 -3.1986 0.9793 O.3 1 <0> -0.4485 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1344 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1348 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1301 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1259 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1336 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.1307 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1297 18 H8 4.5632 -2.3417 2.7959 H 1 <0> 0.2314 19 H9 4.0188 -4.0642 1.3997 H 1 <0> 0.4647 20 H10 4.3785 -0.2063 1.9149 H 1 <0> 0.4564 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 20 1 18 9 10 1 19 9 18 1 20 10 19 1 @MOLECULE ZINC04097122 54 54 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyocta-1,5-dienyl)-5-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 5.7535 -8.3929 2.4304 C.3 1 <0> -0.1469 2 C2 5.2806 -6.9465 2.5895 C.3 1 <0> -0.1054 3 C3 5.8781 -6.0995 1.4956 C.2 1 <0> -0.1640 4 C4 5.1015 -5.3681 0.7353 C.2 1 <0> -0.1461 5 C5 3.6352 -5.2396 1.0584 C.3 1 <0> -0.1276 6 C6 3.2539 -3.7591 1.1180 C.3 1 <0> 0.1403 7 H1 3.5374 -3.2731 0.1844 H 1 <0> 0.1109 8 C7 1.7658 -3.6313 1.3191 C.2 1 <0> -0.1809 9 C8 1.2983 -2.9324 2.3236 C.2 1 <0> -0.1412 10 C9 -0.1897 -2.8046 2.5248 C.3 1 <0> -0.0491 11 H2 -0.7295 -3.3911 1.7813 H 1 <0> 0.0990 12 C10 -0.5854 -3.2445 3.9573 C.3 1 <0> 0.1108 13 H3 0.1682 -2.9327 4.6805 H 1 <0> 0.0749 14 C11 -1.9142 -2.4812 4.1826 C.3 1 <0> -0.2125 15 C12 -1.6965 -1.1363 3.5121 C.2 1 <0> 0.3784 16 O1 -2.2747 -0.1074 3.7677 O.2 1 <0> -0.4297 17 C13 -0.6198 -1.3242 2.4638 C.3 1 <0> -0.1240 18 H4 0.1697 -0.7397 2.6513 H 1 <0> 0.1006 19 C14 -1.1777 -0.9984 1.0769 C.3 1 <0> -0.0838 20 C15 -1.5054 0.4705 0.9996 C.2 1 <0> -0.1872 21 C16 -1.0091 1.2024 0.0332 C.2 1 <0> -0.1316 22 C17 -0.2525 0.5489 -1.0945 C.3 1 <0> -0.1044 23 C18 -0.8405 1.0010 -2.4326 C.3 1 <0> -0.0922 24 C19 -0.0723 0.3376 -3.5775 C.3 1 <0> -0.1573 25 C20 -0.6515 0.7830 -4.8955 C.2 1 <0> 0.4572 26 O2 -1.5831 1.5521 -4.9170 O.co2 1 <0> -0.6419 27 O3 -0.7943 -4.6569 4.0157 O.3 1 <0> -0.5534 28 O4 3.9371 -3.1347 2.2067 O.3 1 <0> -0.5539 29 H5 5.4352 -8.7746 1.4604 H 1 <0> 0.0545 30 H6 6.8410 -8.4288 2.4960 H 1 <0> 0.0533 31 H7 5.3213 -9.0055 3.2216 H 1 <0> 0.0542 32 H8 5.5989 -6.5647 3.5595 H 1 <0> 0.0665 33 H9 4.1932 -6.9105 2.5239 H 1 <0> 0.0744 34 H10 6.9466 -6.0954 1.3385 H 1 <0> 0.1072 35 H11 5.5120 -4.8573 -0.1231 H 1 <0> 0.1099 36 H12 3.4334 -5.7058 2.0228 H 1 <0> 0.0811 37 H13 3.0479 -5.7353 0.2854 H 1 <0> 0.0825 38 H14 1.0849 -4.1158 0.6351 H 1 <0> 0.1192 39 H15 1.9793 -2.4479 3.0077 H 1 <0> 0.1191 40 H16 -2.0871 -2.3955 5.1638 H 1 <0> 0.0857 41 H17 -2.7422 -3.0115 3.7123 H 1 <0> 0.1135 42 H18 -2.0816 -1.5820 0.9027 H 1 <0> 0.0706 43 H19 -0.4341 -1.2452 0.3191 H 1 <0> 0.0936 44 H20 -2.1495 0.9198 1.7411 H 1 <0> 0.1153 45 H21 -1.1421 2.2741 0.0445 H 1 <0> 0.1086 46 H22 -0.3362 -0.5345 -1.0084 H 1 <0> 0.0701 47 H23 0.7974 0.8374 -1.0429 H 1 <0> 0.0667 48 H24 -1.8903 0.7125 -2.4843 H 1 <0> 0.0600 49 H25 -0.7568 2.0844 -2.5188 H 1 <0> 0.0603 50 H26 0.9775 0.6261 -3.5259 H 1 <0> 0.0621 51 H27 -0.1560 -0.7458 -3.4914 H 1 <0> 0.0613 52 H28 -1.1267 -4.9704 4.8679 H 1 <0> 0.3799 53 H29 3.7321 -3.5171 3.0709 H 1 <0> 0.3706 54 O5 -0.1325 0.3252 -6.0456 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 2 9 3 34 1 10 4 5 1 11 4 35 1 12 5 6 1 13 5 36 1 14 5 37 1 15 6 7 1 16 6 8 1 17 6 28 1 18 8 9 2 19 8 38 1 20 9 10 1 21 9 39 1 22 10 11 1 23 10 17 1 24 10 12 1 25 12 13 1 26 12 14 1 27 12 27 1 28 14 15 1 29 14 40 1 30 14 41 1 31 15 16 2 32 15 17 1 33 17 18 1 34 17 19 1 35 19 20 1 36 19 42 1 37 19 43 1 38 20 21 2 39 20 44 1 40 21 22 1 41 21 45 1 42 22 23 1 43 22 46 1 44 22 47 1 45 23 24 1 46 23 48 1 47 23 49 1 48 24 25 1 49 24 50 1 50 24 51 1 51 25 26 2 52 25 54 1 53 27 52 1 54 28 53 1 @MOLECULE ZINC01733926 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0862 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1154 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0918 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1580 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0958 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1165 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1231 8 N1 4.1518 -0.9524 1.3379 N.pl3 1 <0> -0.5531 9 C8 4.2384 -2.1609 1.7819 C.2 1 <0> 0.4850 10 O1 4.6442 -2.3868 3.0486 O.3 1 <0> -0.4489 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1351 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1354 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1309 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1270 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1346 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.1294 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1358 18 H8 3.9860 -2.9916 1.1394 H 1 <0> 0.2271 19 H9 4.6775 -3.3226 3.2900 H 1 <0> 0.4652 20 H10 4.3785 -0.2063 1.9149 H 1 <0> 0.4371 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 20 1 18 9 10 1 19 9 18 1 20 10 19 1 @MOLECULE ZINC00135391 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1689 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5111 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5576 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6952 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0834 6 H1 -0.2837 -2.5136 0.5807 H 1 <0> 0.0821 7 C4 -2.4304 -2.6896 0.6205 C.3 1 <0> -0.0761 8 C5 -2.4884 -2.2997 2.0750 C.ar 1 <0> -0.0637 9 C6 -1.9516 -3.1353 3.0365 C.ar 1 <0> -0.1170 10 C7 -2.0048 -2.7776 4.3707 C.ar 1 <0> -0.1191 11 C8 -2.5943 -1.5841 4.7434 C.ar 1 <0> -0.1355 12 C9 -3.1302 -0.7481 3.7818 C.ar 1 <0> -0.1209 13 C10 -3.0733 -1.1038 2.4472 C.ar 1 <0> -0.1181 14 C11 -1.0188 -2.6516 -1.4179 C.2 1 <0> 0.4902 15 O2 -0.9576 -1.8533 -2.3375 O.co2 1 <0> -0.6842 16 O3 -0.9853 -3.8487 -1.6466 O.co2 1 <0> -0.6976 17 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0837 18 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0837 19 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0777 20 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3881 21 H6 -3.2856 -2.2637 0.0958 H 1 <0> 0.0708 22 H7 -2.4555 -3.7759 0.5343 H 1 <0> 0.0930 23 H8 -1.4910 -4.0678 2.7454 H 1 <0> 0.1228 24 H9 -1.5860 -3.4308 5.1220 H 1 <0> 0.1176 25 H10 -2.6365 -1.3050 5.7859 H 1 <0> 0.1153 26 H11 -3.5911 0.1842 4.0730 H 1 <0> 0.1168 27 H12 -3.4887 -0.4488 1.6956 H 1 <0> 0.1175 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 14 1 12 7 8 1 13 7 21 1 14 7 22 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 23 1 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 25 1 23 12 13 ar 24 12 26 1 25 13 27 1 26 14 15 2 27 14 16 1 @MOLECULE ZINC00899824 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0223 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3062 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1006 4 C3 1.1701 0.1578 -2.0573 C.ar 1 <0> -0.1693 5 C4 1.7915 -0.4674 -3.1460 C.ar 1 <0> -0.0548 6 C5 1.8369 -1.8658 -3.2124 C.ar 1 <0> -0.1153 7 C6 1.2717 -2.6208 -2.2092 C.ar 1 <0> -0.1104 8 C7 0.6608 -1.9995 -1.1274 C.ar 1 <0> 0.0921 9 O2 0.1105 -2.7497 -0.1383 O.3 1 <0> -0.4848 10 C8 2.3926 0.3403 -4.2140 C.2 1 <0> -0.0031 11 C9 2.9934 -0.2669 -5.2666 C.2 1 <0> -0.2426 12 C10 3.5700 0.5078 -6.2910 C.2 1 <0> 0.3746 13 C11 4.2380 -0.1673 -7.4611 C.3 1 <0> -0.2163 14 C12 4.7690 0.8780 -8.4080 C.2 1 <0> 0.3746 15 O3 4.6195 2.0570 -8.1569 O.2 1 <0> -0.4254 16 C13 5.4382 0.4879 -9.5835 C.2 1 <0> -0.2426 17 C14 5.9159 1.4282 -10.4353 C.2 1 <0> -0.0031 18 C15 6.6137 1.0215 -11.6609 C.ar 1 <0> -0.0549 19 C16 6.7822 -0.3375 -11.9554 C.ar 1 <0> -0.1153 20 C17 7.4373 -0.7158 -13.1059 C.ar 1 <0> -0.1104 21 C18 7.9326 0.2469 -13.9763 C.ar 1 <0> 0.0920 22 C19 7.7694 1.6023 -13.6901 C.ar 1 <0> 0.1006 23 C20 7.1082 1.9913 -12.5425 C.ar 1 <0> -0.1693 24 O4 8.2569 2.5409 -14.5450 O.3 1 <0> -0.3062 25 C21 8.0541 3.9101 -14.1894 C.3 1 <0> 0.0223 26 O5 8.5781 -0.1327 -15.1090 O.3 1 <0> -0.4848 27 O6 3.5292 1.7203 -6.2316 O.2 1 <0> -0.4254 28 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0579 29 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0575 30 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1046 31 H4 1.1319 1.2357 -2.0014 H 1 <0> 0.1391 32 H5 2.3148 -2.3516 -4.0503 H 1 <0> 0.1371 33 H6 1.3073 -3.6990 -2.2614 H 1 <0> 0.1423 34 H7 -0.8182 -2.9751 -0.2859 H 1 <0> 0.3908 35 H8 2.3563 1.4184 -4.1613 H 1 <0> 0.1367 36 H9 3.0298 -1.3450 -5.3193 H 1 <0> 0.1356 37 H10 5.0615 -0.7848 -7.1027 H 1 <0> 0.1288 38 H11 5.5711 -0.5604 -9.8068 H 1 <0> 0.1356 39 H12 5.7830 2.4765 -10.2120 H 1 <0> 0.1368 40 H13 6.3989 -1.0882 -11.2802 H 1 <0> 0.1371 41 H14 7.5667 -1.7639 -13.3320 H 1 <0> 0.1423 42 H15 6.9767 3.0405 -12.3226 H 1 <0> 0.1391 43 H16 6.9855 4.1110 -14.1123 H 1 <0> 0.0575 44 H17 8.5317 4.1110 -13.2305 H 1 <0> 0.0580 45 H18 8.4902 4.5526 -14.9543 H 1 <0> 0.1045 46 H19 7.9975 -0.2431 -15.8744 H 1 <0> 0.3910 47 H20 3.5134 -0.7940 -7.9810 H 1 <0> 0.1286 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 32 1 14 7 8 ar 15 7 33 1 16 8 9 1 17 9 34 1 18 10 11 2 19 10 35 1 20 11 12 1 21 11 36 1 22 12 13 1 23 12 27 2 24 13 14 1 25 13 37 1 26 13 47 1 27 14 15 2 28 14 16 1 29 16 17 2 30 16 38 1 31 17 18 1 32 17 39 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 40 1 37 20 21 ar 38 20 41 1 39 21 22 ar 40 21 26 1 41 22 23 ar 42 22 24 1 43 23 42 1 44 24 25 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 @MOLECULE ZINC03995568 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3-sulfosulfanyl-propanoic acid @ATOM 1 C1 0.1023 1.2935 0.2637 C.3 1 <0> -0.0078 2 C2 -0.8749 1.7765 1.3374 C.3 1 <0> -0.0270 3 H1 -1.8675 1.3757 1.1321 H 1 <0> 0.1414 4 C3 -0.4108 1.3003 2.6898 C.2 1 <0> 0.4605 5 O1 0.1844 2.0532 3.4238 O.co2 1 <0> -0.5991 6 H2 -0.0042 3.6402 1.4201 H 1 <0> 0.4382 7 H3 -1.3839 3.5839 0.4932 H 1 <0> 0.4272 8 S1 -0.5335 1.7373 -1.3762 S.3 1 <0> -0.7714 9 S2 -2.0329 0.3799 -1.7108 S.o2 1 <0> 2.6115 10 O2 -2.4282 0.5374 -3.0666 O.2 1 <0> -0.8515 11 O3 -1.5807 -0.8618 -1.1884 O.2 1 <0> -0.8613 12 O4 -3.2213 0.8031 -0.8593 O.3 1 <0> -0.8739 13 H4 0.2099 0.2109 0.3309 H 1 <0> 0.1545 14 H5 1.0728 1.7653 0.4170 H 1 <0> 0.1488 15 H6 -3.9913 0.2242 -0.9431 H 1 <0> 0.4729 16 O5 -0.6586 0.0398 3.0789 O.co2 1 <0> -0.6836 17 N1 -0.9417 3.2485 1.3474 N.4 1 <0> -0.6216 18 H7 -1.4967 3.5557 2.1548 H 1 <0> 0.4423 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 2 9 4 16 1 10 6 17 1 11 7 17 1 12 8 9 1 13 9 10 2 14 9 11 2 15 9 12 1 16 12 15 1 17 17 18 1 @MOLECULE ZINC00135384 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8553 -0.2433 -1.2380 C.3 1 <0> -0.1443 2 C2 -0.0461 -0.0916 -0.0111 C.3 1 <0> -0.0964 3 C3 -1.3348 -0.8885 -0.2235 C.3 1 <0> -0.1475 4 C4 0.6827 -0.6207 1.2257 C.3 1 <0> -0.1054 5 C5 -0.1607 -0.3438 2.4719 C.3 1 <0> 0.0736 6 H1 -1.1500 -0.7837 2.3462 H 1 <0> 0.0842 7 C6 0.5097 -0.9512 3.6773 C.2 1 <0> 0.4899 8 O1 1.3106 -0.2974 4.3235 O.co2 1 <0> -0.6937 9 O2 0.2511 -2.0964 4.0062 O.co2 1 <0> -0.6961 10 N1 -0.2901 1.1030 2.6624 N.am 1 <0> -0.6946 11 C7 -1.3436 1.6020 3.3389 C.2 1 <0> 0.5023 12 O3 -2.1845 0.8534 3.7899 O.2 1 <0> -0.5575 13 C8 -1.4768 3.0903 3.5348 C.3 1 <0> -0.1674 14 H2 1.1697 -1.2828 -1.3317 H 1 <0> 0.0532 15 H3 0.3055 0.0520 -2.1317 H 1 <0> 0.0489 16 H4 1.7331 0.3929 -1.1248 H 1 <0> 0.0514 17 H5 -0.2895 0.9610 0.1331 H 1 <0> 0.0664 18 H6 -1.0915 -1.9412 -0.3677 H 1 <0> 0.0536 19 H7 -1.9771 -0.7805 0.6505 H 1 <0> 0.0592 20 H8 -1.8540 -0.5116 -1.1047 H 1 <0> 0.0464 21 H9 0.8387 -1.6947 1.1239 H 1 <0> 0.0741 22 H10 1.6466 -0.1209 1.3210 H 1 <0> 0.0633 23 H11 0.3824 1.7017 2.3017 H 1 <0> 0.3911 24 H12 -2.0400 3.5171 2.7048 H 1 <0> 0.0837 25 H13 -2.0013 3.2882 4.4696 H 1 <0> 0.0859 26 H14 -0.4855 3.5420 3.5717 H 1 <0> 0.0755 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 17 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 2 18 7 9 1 19 10 11 am 20 10 23 1 21 11 12 2 22 11 13 1 23 13 24 1 24 13 25 1 25 13 26 1 @MOLECULE ZINC01651126 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3967 0.0097 C.ar 1 <0> -0.0727 2 C2 1.1668 2.0983 0.0022 C.ar 1 <0> -0.1497 3 C3 2.3804 1.4194 -0.0130 C.ar 1 <0> 0.1232 4 C4 2.4052 0.0289 -0.0208 C.ar 1 <0> -0.1500 5 C5 1.2275 -0.6828 -0.0138 C.ar 1 <0> -0.0782 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0971 7 C7 -1.2574 -0.7579 0.0105 C.2 1 <0> 0.0014 8 C8 -1.2362 -2.1132 0.0030 C.2 1 <0> -0.2505 9 C9 -2.4442 -2.8362 0.0111 C.2 1 <0> 0.3750 10 C10 -2.4206 -4.3430 0.0028 C.3 1 <0> -0.2163 11 C11 -3.8333 -4.8676 0.0140 C.2 1 <0> 0.3750 12 O1 -4.7687 -4.0929 0.0275 O.2 1 <0> -0.4263 13 C12 -4.0688 -6.2556 0.0089 C.2 1 <0> -0.2505 14 C13 -5.3395 -6.7275 0.0190 C.2 1 <0> 0.0014 15 C14 -5.5851 -8.1747 0.0137 C.ar 1 <0> -0.0971 16 C15 -4.5080 -9.0704 0.0040 C.ar 1 <0> -0.0782 17 C16 -4.7440 -10.4261 -0.0005 C.ar 1 <0> -0.1500 18 C17 -6.0488 -10.9074 0.0046 C.ar 1 <0> 0.1233 19 C18 -7.1217 -10.0227 0.0141 C.ar 1 <0> -0.1497 20 C19 -6.8973 -8.6651 0.0241 C.ar 1 <0> -0.0727 21 O2 -6.2758 -12.2453 -0.0003 O.3 1 <0> -0.4984 22 O3 -3.5055 -2.2455 0.0248 O.2 1 <0> -0.4264 23 O4 3.5448 2.1163 -0.0209 O.3 1 <0> -0.4983 24 H1 -0.9588 1.9249 0.0260 H 1 <0> 0.1347 25 H2 1.1533 3.1782 0.0078 H 1 <0> 0.1346 26 H3 3.3505 -0.4933 -0.0326 H 1 <0> 0.1342 27 H4 1.2479 -1.7626 -0.0205 H 1 <0> 0.1346 28 H5 -2.2010 -0.2326 0.0227 H 1 <0> 0.1374 29 H6 -0.2925 -2.6384 -0.0092 H 1 <0> 0.1331 30 H7 -1.9100 -4.6934 -0.8942 H 1 <0> 0.1275 31 H8 -3.2371 -6.9445 -0.0031 H 1 <0> 0.1331 32 H9 -6.1713 -6.0387 0.0309 H 1 <0> 0.1374 33 H10 -3.4944 -8.6977 -0.0002 H 1 <0> 0.1346 34 H11 -3.9145 -11.1176 -0.0082 H 1 <0> 0.1342 35 H12 -8.1330 -10.4019 0.0180 H 1 <0> 0.1346 36 H13 -7.7312 -7.9789 0.0357 H 1 <0> 0.1347 37 H14 -6.3367 -12.6372 0.8816 H 1 <0> 0.3954 38 H15 3.8909 2.3138 0.8602 H 1 <0> 0.3954 39 H16 -1.8923 -4.7030 0.8857 H 1 <0> 0.1274 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 2 14 7 28 1 15 8 9 1 16 8 29 1 17 9 10 1 18 9 22 2 19 10 11 1 20 10 30 1 21 10 39 1 22 11 12 2 23 11 13 1 24 13 14 2 25 13 31 1 26 14 15 1 27 14 32 1 28 15 20 ar 29 15 16 ar 30 16 17 ar 31 16 33 1 32 17 18 ar 33 17 34 1 34 18 19 ar 35 18 21 1 36 19 20 ar 37 19 35 1 38 20 36 1 39 21 37 1 40 23 38 1 @MOLECULE ZINC00538273 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1718 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0909 3 H1 -1.0203 -0.3819 0.0098 H 1 <0> 0.1015 4 C3 0.7201 -0.4985 -1.2565 C.3 1 <0> 0.0502 5 O1 0.8511 -1.9233 -1.1803 O.3 1 <0> -0.2969 6 C4 1.4737 -2.4030 -0.0677 C.ar 1 <0> 0.0877 7 C5 1.4165 -1.6828 1.1242 C.ar 1 <0> 0.1456 8 N1 0.7148 -0.4920 1.1925 N.pl3 1 <0> -0.4937 9 C6 0.6609 0.2389 2.3166 C.2 1 <0> 0.1446 10 C7 1.2772 -0.1508 3.4882 C.2 1 <0> -0.2813 11 C8 2.0263 -1.4188 3.5118 C.2 1 <0> 0.4120 12 O2 2.5801 -1.8122 4.5236 O.2 1 <0> -0.4320 13 C9 2.0773 -2.1901 2.2569 C.ar 1 <0> -0.1349 14 C10 2.7674 -3.4034 2.1893 C.ar 1 <0> -0.0787 15 C11 2.8070 -4.1020 1.0154 C.ar 1 <0> 0.0711 16 C12 2.1627 -3.6063 -0.1197 C.ar 1 <0> 0.1332 17 N2 2.2112 -4.3266 -1.3147 N.pl3 1 <0> -0.6589 18 C13 1.1831 -5.3284 -1.6364 C.3 1 <0> 0.1224 19 C14 1.8831 -6.6290 -2.0442 C.3 1 <0> -0.0239 20 N3 2.8251 -6.3550 -3.1367 N.4 1 <0> -0.3810 21 C15 3.8921 -5.4632 -2.6651 C.3 1 <0> -0.0240 22 C16 3.2886 -4.1008 -2.2907 C.3 1 <0> 0.1227 23 C17 3.4144 -7.6179 -3.6010 C.3 1 <0> -0.0457 24 F1 3.4724 -5.2761 0.9529 F 1 <0> -0.1372 25 C18 1.1882 0.6842 4.6901 C.2 1 <0> 0.5347 26 O3 0.5634 1.7364 4.6595 O.co2 1 <0> -0.6965 27 O4 1.7387 0.3291 5.7242 O.co2 1 <0> -0.6583 28 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0739 29 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0849 30 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0868 31 H5 0.1379 -0.2315 -2.1384 H 1 <0> 0.1304 32 H6 1.7086 -0.0431 -1.3163 H 1 <0> 0.0760 33 H7 0.1134 1.1698 2.3038 H 1 <0> 0.1770 34 H8 3.2697 -3.7887 3.0644 H 1 <0> 0.1566 35 H9 0.5593 -5.5072 -0.7607 H 1 <0> 0.1151 36 H10 0.5675 -4.9696 -2.4612 H 1 <0> 0.0807 37 H11 2.4254 -7.0333 -1.1895 H 1 <0> 0.1323 38 H12 1.1395 -7.3526 -2.3783 H 1 <0> 0.1356 39 H13 4.3736 -5.9028 -1.7916 H 1 <0> 0.1326 40 H14 4.6289 -5.3278 -3.4569 H 1 <0> 0.1351 41 H15 2.8819 -3.6202 -3.1804 H 1 <0> 0.0803 42 H16 4.0573 -3.4677 -1.8477 H 1 <0> 0.1143 43 H17 2.6241 -8.2778 -3.9588 H 1 <0> 0.1221 44 H18 4.1140 -7.4159 -4.4121 H 1 <0> 0.1220 45 H19 3.9425 -8.0972 -2.7766 H 1 <0> 0.1205 46 H20 2.3338 -5.9151 -3.9004 H 1 <0> 0.4224 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 31 1 10 4 32 1 11 5 6 1 12 6 16 ar 13 6 7 ar 14 7 13 ar 15 7 8 1 16 8 9 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 25 1 21 11 12 2 22 11 13 1 23 13 14 ar 24 14 15 ar 25 14 34 1 26 15 16 ar 27 15 24 1 28 16 17 1 29 17 22 1 30 17 18 1 31 18 19 1 32 18 35 1 33 18 36 1 34 19 20 1 35 19 37 1 36 19 38 1 37 20 21 1 38 20 23 1 39 20 46 1 40 21 22 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 25 26 2 49 25 27 1 @MOLECULE ZINC04556502 52 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2195 1.1804 0.4892 C.3 1 <0> -0.1536 2 C2 0.1921 -0.3464 0.3941 C.3 1 <0> -0.1263 3 C3 -1.2592 -0.8299 0.3695 C.3 1 <0> -0.1202 4 C4 -1.2866 -2.3566 0.2743 C.3 1 <0> -0.1181 5 C5 -2.7380 -2.8401 0.2497 C.3 1 <0> -0.1467 6 C6 -2.7654 -4.3669 0.1545 C.3 1 <0> 0.1368 7 H1 -2.1858 -4.6875 -0.7111 H 1 <0> 0.1002 8 C7 -4.1901 -4.8355 0.0067 C.2 1 <0> -0.1950 9 C8 -4.5537 -5.5275 -1.0677 C.2 1 <0> -0.1043 10 C9 -5.9445 -5.9850 -1.2121 C.2 1 <0> -0.1507 11 C10 -6.3310 -6.5944 -2.3277 C.2 1 <0> -0.1256 12 C11 -5.3167 -6.9413 -3.3870 C.3 1 <0> -0.1044 13 C12 -5.4143 -8.4320 -3.7178 C.3 1 <0> -0.1145 14 C13 -4.3846 -8.7842 -4.7932 C.3 1 <0> -0.1191 15 C14 -4.4822 -10.2748 -5.1239 C.3 1 <0> -0.1192 16 C15 -3.4525 -10.6271 -6.1994 C.3 1 <0> -0.1205 17 C16 -3.5500 -12.1177 -6.5301 C.3 1 <0> -0.0936 18 C17 -2.5203 -12.4699 -7.6055 C.3 1 <0> -0.1840 19 C18 -2.6164 -13.9382 -7.9313 C.2 1 <0> 0.4872 20 O1 -3.4328 -14.6380 -7.3567 O.co2 1 <0> -0.7000 21 O2 -1.8778 -14.4262 -8.7696 O.co2 1 <0> -0.7100 22 O3 -2.2000 -4.9283 1.3408 O.3 1 <0> -0.5554 23 H2 1.2535 1.5249 0.5068 H 1 <0> 0.0530 24 H3 -0.2911 1.6075 -0.3739 H 1 <0> 0.0530 25 H4 -0.2843 1.4966 1.4026 H 1 <0> 0.0525 26 H5 0.6960 -0.6626 -0.5193 H 1 <0> 0.0612 27 H6 0.7028 -0.7734 1.2572 H 1 <0> 0.0610 28 H7 -1.7631 -0.5136 1.2828 H 1 <0> 0.0594 29 H8 -1.7699 -0.4028 -0.4937 H 1 <0> 0.0599 30 H9 -0.7828 -2.6729 -0.6391 H 1 <0> 0.0618 31 H10 -0.7760 -2.7837 1.1374 H 1 <0> 0.0686 32 H11 -3.2419 -2.5239 1.1631 H 1 <0> 0.0651 33 H12 -3.2487 -2.4131 -0.6134 H 1 <0> 0.0719 34 H13 -4.9155 -4.6089 0.7740 H 1 <0> 0.1112 35 H14 -3.8283 -5.7542 -1.8351 H 1 <0> 0.1199 36 H15 -6.6513 -5.8255 -0.4112 H 1 <0> 0.1123 37 H16 -7.3720 -6.8411 -2.4755 H 1 <0> 0.1138 38 H17 -5.5146 -6.3562 -4.2851 H 1 <0> 0.0727 39 H18 -4.3157 -6.7155 -3.0194 H 1 <0> 0.0732 40 H19 -5.2164 -9.0171 -2.8197 H 1 <0> 0.0625 41 H20 -6.4153 -8.6578 -4.0853 H 1 <0> 0.0625 42 H21 -4.5825 -8.1990 -5.6912 H 1 <0> 0.0596 43 H22 -3.3836 -8.5584 -4.4256 H 1 <0> 0.0593 44 H23 -4.2843 -10.8600 -4.2259 H 1 <0> 0.0600 45 H24 -5.4832 -10.5007 -5.4915 H 1 <0> 0.0598 46 H25 -3.6504 -10.0419 -7.0974 H 1 <0> 0.0538 47 H26 -2.4515 -10.4012 -5.8318 H 1 <0> 0.0539 48 H27 -3.3521 -12.7029 -5.6321 H 1 <0> 0.0572 49 H28 -4.5510 -12.3436 -6.8977 H 1 <0> 0.0570 50 H29 -2.7182 -11.8848 -8.5036 H 1 <0> 0.0539 51 H30 -1.5193 -12.2441 -7.2380 H 1 <0> 0.0541 52 H31 -2.6663 -4.6846 2.1522 H 1 <0> 0.3731 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 22 1 20 8 9 2 21 8 34 1 22 9 10 1 23 9 35 1 24 10 11 2 25 10 36 1 26 11 12 1 27 11 37 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 16 1 38 15 44 1 39 15 45 1 40 16 17 1 41 16 46 1 42 16 47 1 43 17 18 1 44 17 48 1 45 17 49 1 46 18 19 1 47 18 50 1 48 18 51 1 49 19 20 2 50 19 21 1 51 22 52 1 @MOLECULE ZINC00538275 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0560 -3.6471 -2.9834 C.ar 1 <0> -0.0731 2 C2 -0.5292 -3.8209 -4.2441 C.ar 1 <0> -0.1418 3 C3 -0.2617 -2.7179 -5.0458 C.ar 1 <0> 0.1273 4 C4 -0.5240 -1.4352 -4.5802 C.ar 1 <0> -0.1436 5 C5 -1.0507 -1.2517 -3.3208 C.ar 1 <0> -0.0726 6 C6 -1.3215 -2.3585 -2.5107 C.ar 1 <0> -0.0443 7 C7 -1.8857 -2.1673 -1.1621 C.2 1 <0> -0.0491 8 C8 -1.4781 -2.7470 0.0324 C.2 1 <0> -0.1672 9 C9 -2.2084 -2.3914 1.2518 C.ar 1 <0> -0.0733 10 C10 -1.9811 -2.8478 2.5699 C.ar 1 <0> -0.0620 11 C11 -2.7636 -2.4131 3.6070 C.ar 1 <0> -0.1362 12 C12 -3.8034 -1.5118 3.3971 C.ar 1 <0> 0.1376 13 C13 -4.0502 -1.0462 2.1156 C.ar 1 <0> -0.0999 14 C14 -3.2654 -1.4805 1.0680 C.ar 1 <0> -0.1027 15 S1 -3.2496 -1.1310 -0.6716 S.3 1 <0> 0.0989 16 O1 -4.5695 -1.0928 4.4389 O.3 1 <0> -0.4890 17 C15 -0.3552 -3.6836 0.0717 C.2 1 <0> 0.4632 18 O2 -0.5599 -4.8828 0.0108 O.2 1 <0> -0.4303 19 C16 1.0269 -3.1752 0.1852 C.ar 1 <0> -0.1819 20 C17 1.2584 -1.8082 0.3588 C.ar 1 <0> -0.0197 21 C18 2.5485 -1.3381 0.4641 C.ar 1 <0> -0.1529 22 C19 3.6196 -2.2215 0.3980 C.ar 1 <0> 0.1478 23 C20 3.3936 -3.5820 0.2249 C.ar 1 <0> -0.2153 24 C21 2.1062 -4.0607 0.1249 C.ar 1 <0> -0.0165 25 O3 4.8897 -1.7543 0.5022 O.3 1 <0> -0.3241 26 C22 5.9433 -2.7167 0.4259 C.3 1 <0> 0.0227 27 C23 7.2923 -2.0079 0.5623 C.3 1 <0> -0.0010 28 N1 7.3928 -1.3985 1.8951 N.4 1 <0> -0.3845 29 C24 8.6181 -0.5941 1.9726 C.3 1 <0> -0.0072 30 C25 8.6868 0.1080 3.3305 C.3 1 <0> -0.1466 31 C26 8.6938 -0.9442 4.4432 C.3 1 <0> -0.1392 32 C27 7.4482 -1.8247 4.3075 C.3 1 <0> -0.1453 33 C28 7.4253 -2.4551 2.9134 C.3 1 <0> -0.0137 34 O4 0.2580 -2.8940 -6.2879 O.3 1 <0> -0.4983 35 H1 -1.2677 -4.5052 -2.3627 H 1 <0> 0.1336 36 H2 -0.3235 -4.8160 -4.6100 H 1 <0> 0.1374 37 H3 -0.3141 -0.5808 -5.2066 H 1 <0> 0.1382 38 H4 -1.2542 -0.2544 -2.9597 H 1 <0> 0.1348 39 H5 -1.1813 -3.5477 2.7618 H 1 <0> 0.1270 40 H6 -2.5705 -2.7766 4.6055 H 1 <0> 0.1391 41 H7 -4.8538 -0.3469 1.9378 H 1 <0> 0.1433 42 H8 -4.2357 -0.2987 4.8782 H 1 <0> 0.3978 43 H9 0.4267 -1.1211 0.4099 H 1 <0> 0.1415 44 H10 2.7283 -0.2816 0.5980 H 1 <0> 0.1408 45 H11 4.2285 -4.2651 0.1733 H 1 <0> 0.1355 46 H12 1.9312 -5.1186 -0.0043 H 1 <0> 0.1432 47 H13 5.8313 -3.4427 1.2312 H 1 <0> 0.0893 48 H14 5.8979 -3.2297 -0.5348 H 1 <0> 0.1127 49 H15 8.0975 -2.7309 0.4318 H 1 <0> 0.1504 50 H16 7.3737 -1.2321 -0.1990 H 1 <0> 0.1436 51 H17 9.4861 -1.2428 1.8552 H 1 <0> 0.1295 52 H18 8.6132 0.1521 1.1781 H 1 <0> 0.1314 53 H19 9.5982 0.7032 3.3868 H 1 <0> 0.1133 54 H20 7.8194 0.7572 3.4489 H 1 <0> 0.0880 55 H21 9.5878 -1.5615 4.3556 H 1 <0> 0.0823 56 H22 8.6856 -0.4483 5.4139 H 1 <0> 0.0949 57 H23 7.4742 -2.6108 5.0621 H 1 <0> 0.1125 58 H24 6.5550 -1.2155 4.4462 H 1 <0> 0.0878 59 H25 6.5398 -3.0828 2.8135 H 1 <0> 0.1272 60 H26 8.3188 -3.0642 2.7759 H 1 <0> 0.1308 61 H27 -0.4076 -2.9906 -6.9827 H 1 <0> 0.3988 62 H28 6.5925 -0.8047 2.0535 H 1 <0> 0.4291 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 34 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 15 1 14 7 8 2 15 8 9 1 16 8 17 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 39 1 21 11 12 ar 22 11 40 1 23 12 13 ar 24 12 16 1 25 13 14 ar 26 13 41 1 27 14 15 1 28 16 42 1 29 17 18 2 30 17 19 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 43 1 35 21 22 ar 36 21 44 1 37 22 23 ar 38 22 25 1 39 23 24 ar 40 23 45 1 41 24 46 1 42 25 26 1 43 26 27 1 44 26 47 1 45 26 48 1 46 27 28 1 47 27 49 1 48 27 50 1 49 28 33 1 50 28 29 1 51 28 62 1 52 29 30 1 53 29 51 1 54 29 52 1 55 30 31 1 56 30 53 1 57 30 54 1 58 31 32 1 59 31 55 1 60 31 56 1 61 32 33 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 @MOLECULE ZINC05133396 12 12 0 0 0 SMALL USER_CHARGES pyrrolidine-2,5-dione @ATOM 1 C1 -0.0188 1.5380 0.0105 C.3 1 <0> -0.1587 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1587 3 C3 1.4777 -0.3387 -0.0139 C.2 1 <0> 0.5278 4 O1 1.9439 -1.4577 -0.0240 O.2 1 <0> -0.4816 5 N1 2.1868 0.7969 -0.0145 N.am 1 <0> -0.6840 6 C4 1.4471 1.9127 -0.0015 C.2 1 <0> 0.5278 7 O2 1.8828 3.0440 0.0001 O.2 1 <0> -0.4817 8 H1 -0.5196 1.9198 -0.8792 H 1 <0> 0.1231 9 H2 -0.5025 1.9102 0.9136 H 1 <0> 0.1231 10 H3 -0.4712 -0.3991 0.9009 H 1 <0> 0.1231 11 H4 -0.4883 -0.3895 -0.8919 H 1 <0> 0.1231 12 H5 3.1567 0.8101 -0.0234 H 1 <0> 0.4166 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 12 1 12 6 7 2 @MOLECULE ZINC03830640 49 52 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 1.1896 3.9831 -3.1936 C.3 1 <0> -0.1319 2 C2 0.6596 4.1908 -1.7735 C.3 1 <0> -0.1088 3 C3 -0.7721 3.6726 -1.6057 C.3 1 <0> -0.1018 4 C4 -0.7766 2.1450 -1.6819 C.3 1 <0> -0.1127 5 C5 0.0125 1.6025 -0.4837 C.3 1 <0> -0.0669 6 H1 -0.4103 1.9717 0.4507 H 1 <0> 0.0755 7 C6 1.4676 2.0593 -0.6081 C.3 1 <0> -0.0676 8 H2 1.9127 1.6072 -1.4944 H 1 <0> 0.0739 9 C7 1.5825 3.5611 -0.7178 C.3 1 <0> -0.0715 10 H3 2.6155 3.8252 -0.9441 H 1 <0> 0.0766 11 C8 1.1495 4.2823 0.5734 C.3 1 <0> -0.1181 12 C9 0.9047 5.7326 0.0959 C.3 1 <0> -0.1797 13 C10 0.6436 5.6658 -1.3960 C.2 1 <0> 0.3717 14 O1 0.4482 6.6013 -2.1341 O.2 1 <0> -0.4386 15 C11 2.2276 1.5858 0.6391 C.3 1 <0> -0.0827 16 C12 2.0193 0.1145 0.8366 C.2 1 <0> -0.1637 17 C13 1.0301 -0.5465 0.3258 C.2 1 <0> -0.0982 18 C14 -0.0520 0.0793 -0.5114 C.3 1 <0> -0.0131 19 C15 0.0539 -0.4440 -1.9420 C.3 1 <0> -0.0955 20 C16 0.6723 -1.8412 -1.9452 C.3 1 <0> -0.1114 21 C17 0.2509 -2.6320 -0.7082 C.3 1 <0> 0.1061 22 H4 0.5396 -3.6761 -0.8288 H 1 <0> 0.0531 23 C18 0.9429 -2.0499 0.5325 C.3 1 <0> -0.1188 24 O2 -1.1664 -2.5454 -0.5476 O.3 1 <0> -0.5499 25 C19 -1.4074 -0.3565 0.0488 C.3 1 <0> -0.1336 26 H5 1.2655 2.9156 -3.4006 H 1 <0> 0.0656 27 H6 0.5067 4.4439 -3.9074 H 1 <0> 0.0628 28 H7 2.1742 4.4418 -3.2847 H 1 <0> 0.0573 29 H8 -1.1688 4.0121 -0.6489 H 1 <0> 0.0692 30 H9 -1.3941 4.0642 -2.4106 H 1 <0> 0.0657 31 H10 -0.3166 1.7998 -2.6078 H 1 <0> 0.0745 32 H11 -1.8062 1.7909 -1.6308 H 1 <0> 0.0674 33 H12 0.2320 3.8467 0.9692 H 1 <0> 0.0779 34 H13 1.9438 4.2480 1.3191 H 1 <0> 0.0785 35 H14 0.1184 6.1151 0.5812 H 1 <0> 0.0887 36 H15 1.7857 6.3434 0.2930 H 1 <0> 0.0968 37 H16 1.8601 2.1239 1.5128 H 1 <0> 0.0752 38 H17 3.2912 1.7868 0.5111 H 1 <0> 0.0693 39 H18 2.7348 -0.4248 1.4395 H 1 <0> 0.1002 40 H19 -0.9409 -0.4880 -2.3854 H 1 <0> 0.0683 41 H20 0.6793 0.2295 -2.5279 H 1 <0> 0.0603 42 H21 1.7585 -1.7515 -1.9594 H 1 <0> 0.0715 43 H22 0.3467 -2.3743 -2.8385 H 1 <0> 0.0646 44 H23 1.9435 -2.4705 0.6322 H 1 <0> 0.0753 45 H24 0.3566 -2.2695 1.4247 H 1 <0> 0.0777 46 H25 -1.5165 -3.1014 0.1618 H 1 <0> 0.3712 47 H26 -2.0894 -0.5693 -0.7745 H 1 <0> 0.0603 48 H27 -1.2787 -1.2532 0.6550 H 1 <0> 0.0798 49 H28 -1.8199 0.4425 0.6649 H 1 <0> 0.0298 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC03830642 49 52 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 2.0219 1.6596 -1.4190 C.3 1 <0> -0.1388 2 C2 1.4864 1.8748 -0.0021 C.3 1 <0> -0.1145 3 C3 1.7899 3.2970 0.4111 C.3 1 <0> -0.1035 4 C4 1.1549 3.6278 1.7612 C.3 1 <0> -0.1240 5 C5 -0.3627 3.4426 1.6421 C.3 1 <0> -0.0678 6 H1 -0.7360 4.0527 0.8196 H 1 <0> 0.0774 7 C6 -0.6542 1.9777 1.3344 C.3 1 <0> -0.0745 8 H2 -1.7325 1.8279 1.2814 H 1 <0> 0.0783 9 C7 -0.0191 1.5539 0.0106 C.3 1 <0> -0.0706 10 H3 -0.5372 1.9676 -0.8546 H 1 <0> 0.0976 11 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1204 12 C9 1.1945 -0.3522 0.9197 C.3 1 <0> -0.1968 13 C10 2.1169 0.8535 0.9139 C.2 1 <0> 0.3849 14 O1 3.1530 0.9723 1.5227 O.2 1 <0> -0.4415 15 C11 -0.0899 1.1224 2.4750 C.3 1 <0> -0.1093 16 C12 -0.7482 1.5574 3.7565 C.2 1 <0> -0.1581 17 C13 -1.1725 2.7734 3.9398 C.2 1 <0> -0.1030 18 C14 -1.0341 3.8752 2.9309 C.3 1 <0> -0.0147 19 C15 -2.4119 4.4804 2.6550 C.3 1 <0> -0.1018 20 C16 -3.0329 4.9343 3.9788 C.3 1 <0> -0.1170 21 C17 -3.2362 3.7314 4.9003 C.3 1 <0> 0.1096 22 H4 -3.8595 2.9914 4.3982 H 1 <0> 0.0542 23 C18 -1.8797 3.1065 5.2436 C.3 1 <0> -0.1187 24 O2 -3.8811 4.1572 6.1023 O.3 1 <0> -0.5688 25 C19 -0.1669 4.9624 3.5687 C.3 1 <0> -0.1513 26 H5 1.4969 2.3192 -2.1099 H 1 <0> 0.0701 27 H6 3.0884 1.8836 -1.4423 H 1 <0> 0.0605 28 H7 1.8619 0.6226 -1.7143 H 1 <0> 0.0622 29 H8 2.8700 3.4253 0.4833 H 1 <0> 0.0688 30 H9 1.3998 3.9794 -0.3440 H 1 <0> 0.0710 31 H10 1.5471 2.9563 2.5250 H 1 <0> 0.0665 32 H11 1.3780 4.6609 2.0278 H 1 <0> 0.0765 33 H12 -0.9263 -0.4029 0.4109 H 1 <0> 0.0797 34 H13 0.1714 -0.3802 -1.0069 H 1 <0> 0.0759 35 H14 0.8600 -0.5450 1.8422 H 1 <0> 0.1062 36 H15 1.7195 -1.2260 0.5338 H 1 <0> 0.0915 37 H16 0.9878 1.2691 2.5468 H 1 <0> 0.0778 38 H17 -0.3071 0.0707 2.2884 H 1 <0> 0.0900 39 H18 -0.8721 0.8360 4.5506 H 1 <0> 0.1058 40 H19 -2.3072 5.3368 1.9889 H 1 <0> 0.0735 41 H20 -3.0526 3.7313 2.1897 H 1 <0> 0.0651 42 H21 -2.3701 5.6522 4.4619 H 1 <0> 0.0751 43 H22 -3.9962 5.4056 3.7838 H 1 <0> 0.0701 44 H23 -1.2819 3.8155 5.8163 H 1 <0> 0.0803 45 H24 -2.0297 2.1969 5.8251 H 1 <0> 0.0692 46 H25 -4.0426 3.4446 6.7357 H 1 <0> 0.3782 47 H26 -0.0818 5.8070 2.8849 H 1 <0> 0.0586 48 H27 -0.6263 5.2938 4.5000 H 1 <0> 0.0590 49 H28 0.8251 4.5611 3.7756 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC00538312 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1195 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2267 3 C3 -1.1658 -0.7051 0.0037 C.2 1 <0> -0.3134 4 C4 -1.0976 -2.1102 0.0026 C.2 1 <0> 0.5229 5 O1 -2.1195 -2.7763 -0.0037 O.2 1 <0> -0.5388 6 N1 0.1170 -2.7181 0.0083 N.am 1 <0> -0.5055 7 C5 1.2324 -1.9722 -0.0125 C.2 1 <0> 0.4317 8 N2 1.1610 -0.6576 -0.0126 N.2 1 <0> -0.5532 9 C6 2.6152 -2.5746 -0.0542 C.3 1 <0> -0.0794 10 C7 2.5757 -4.0399 0.3747 C.3 1 <0> -0.1325 11 C8 1.4654 -4.7382 -0.4208 C.3 1 <0> -0.1400 12 C9 0.1227 -4.1811 0.0440 C.3 1 <0> 0.0852 13 C10 -2.4949 0.0052 0.0071 C.3 1 <0> -0.0659 14 C11 -3.0069 0.1361 -1.4287 C.3 1 <0> -0.0060 15 N3 -4.3025 0.8286 -1.4254 N.4 1 <0> -0.3843 16 C12 -5.2942 0.0044 -0.7242 C.3 1 <0> -0.0080 17 C13 -6.6248 0.7562 -0.6469 C.3 1 <0> -0.1417 18 C14 -7.1187 1.0558 -2.0652 C.3 1 <0> -0.0246 19 C15 -6.0446 1.8523 -2.8116 C.3 1 <0> -0.1421 20 C16 -4.7355 1.0599 -2.8086 C.3 1 <0> -0.0031 21 C17 -8.3887 1.8641 -1.9963 C.2 1 <0> 0.1325 22 C18 -9.6953 1.4738 -2.5327 C.ar 1 <0> -0.2134 23 C19 -10.1611 0.3470 -3.2152 C.ar 1 <0> -0.0098 24 C20 -11.4711 0.2760 -3.5942 C.ar 1 <0> -0.1750 25 C21 -12.3461 1.3174 -3.3066 C.ar 1 <0> 0.1749 26 C22 -11.9048 2.4388 -2.6332 C.ar 1 <0> -0.1638 27 C23 -10.5757 2.5285 -2.2393 C.ar 1 <0> 0.1187 28 O2 -9.8642 3.4688 -1.5855 O.3 1 <0> -0.0749 29 N4 -8.5274 3.0311 -1.4462 N.2 1 <0> -0.2751 30 F1 -13.6388 1.2314 -3.6896 F 1 <0> -0.1154 31 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0924 32 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0828 33 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0913 34 H4 3.0059 -2.5077 -1.0696 H 1 <0> 0.1148 35 H5 3.2691 -2.0204 0.6191 H 1 <0> 0.1189 36 H6 3.5346 -4.5121 0.1611 H 1 <0> 0.0978 37 H7 2.3615 -4.1056 1.4415 H 1 <0> 0.0782 38 H8 1.5965 -4.5420 -1.4849 H 1 <0> 0.0801 39 H9 1.5014 -5.8120 -0.2372 H 1 <0> 0.1025 40 H10 -0.0688 -4.5145 1.0639 H 1 <0> 0.0935 41 H11 -0.6654 -4.5576 -0.6081 H 1 <0> 0.1043 42 H12 -3.2109 -0.5666 0.5975 H 1 <0> 0.0984 43 H13 -2.3754 0.9974 0.4422 H 1 <0> 0.0964 44 H14 -2.2909 0.7079 -2.0190 H 1 <0> 0.1297 45 H15 -3.1264 -0.8561 -1.8638 H 1 <0> 0.1316 46 H16 -5.4368 -0.9309 -1.2655 H 1 <0> 0.1347 47 H17 -4.9399 -0.2107 0.2839 H 1 <0> 0.1394 48 H18 -7.3603 0.1418 -0.1276 H 1 <0> 0.1195 49 H19 -6.4834 1.6916 -0.1055 H 1 <0> 0.0988 50 H20 -7.3090 0.1197 -2.5902 H 1 <0> 0.1177 51 H21 -6.3653 2.0214 -3.8395 H 1 <0> 0.1196 52 H22 -5.8912 2.8104 -2.3151 H 1 <0> 0.0992 53 H23 -3.9686 1.6240 -3.3394 H 1 <0> 0.1371 54 H24 -4.8899 0.1021 -3.3055 H 1 <0> 0.1330 55 H25 -9.4868 -0.4654 -3.4426 H 1 <0> 0.1453 56 H26 -11.8300 -0.5955 -4.1217 H 1 <0> 0.1542 57 H27 -12.5906 3.2435 -2.4131 H 1 <0> 0.1583 58 H28 -4.2082 1.7141 -0.9510 H 1 <0> 0.4233 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 6 am 11 6 12 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 34 1 17 9 35 1 18 10 11 1 19 10 36 1 20 10 37 1 21 11 12 1 22 11 38 1 23 11 39 1 24 12 40 1 25 12 41 1 26 13 14 1 27 13 42 1 28 13 43 1 29 14 15 1 30 14 44 1 31 14 45 1 32 15 20 1 33 15 16 1 34 15 58 1 35 16 17 1 36 16 46 1 37 16 47 1 38 17 18 1 39 17 48 1 40 17 49 1 41 18 19 1 42 18 21 1 43 18 50 1 44 19 20 1 45 19 51 1 46 19 52 1 47 20 53 1 48 20 54 1 49 21 29 2 50 21 22 1 51 22 27 ar 52 22 23 ar 53 23 24 ar 54 23 55 1 55 24 25 ar 56 24 56 1 57 25 26 ar 58 25 30 1 59 26 27 ar 60 26 57 1 61 27 28 1 62 28 29 1 @MOLECULE ZINC08215882 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0763 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2820 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1868 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5240 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6881 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.4955 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6591 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4300 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5601 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5296 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2915 12 H2 -3.2193 -2.1584 0.1071 H 1 <0> 0.1163 13 C7 -2.4992 -3.6565 -1.3014 C.3 1 <0> -0.1879 14 C8 -3.1605 -4.9757 -0.8435 C.3 1 <0> 0.0811 15 H3 -2.5046 -5.8223 -1.0463 H 1 <0> 0.0872 16 C9 -3.3514 -4.7913 0.6783 C.3 1 <0> 0.0892 17 H4 -4.3537 -4.4206 0.8929 H 1 <0> 0.0960 18 O3 -2.3620 -3.8096 1.0602 O.3 1 <0> -0.3325 19 C10 -3.1055 -6.1124 1.4099 C.3 1 <0> 0.1421 20 O4 -3.3996 -5.9498 2.7988 O.3 1 <0> -0.7617 21 P1 -3.2516 -7.1409 3.8718 P.3 1 <0> 2.2808 22 O5 -4.0803 -8.3590 3.4066 O.2 1 <0> -1.1163 23 O6 -1.7651 -7.5446 3.9913 O.3 1 <0> -1.1272 24 O7 -3.7891 -6.6419 5.3051 O.3 1 <0> -1.0905 25 P2 -4.1964 -7.3925 6.6699 P.3 1 <0> 2.2109 26 O8 -4.9744 -8.7091 6.3298 O.2 1 <0> -1.1921 27 O9 -2.9017 -7.7450 7.4785 O.3 1 <0> -1.2035 28 O10 -5.1096 -6.4536 7.5297 O.3 1 <0> -1.2038 29 O11 -4.4217 -5.1546 -1.4911 O.3 1 <0> -0.5495 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0764 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0642 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0678 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1773 34 H9 -3.1353 -3.1397 -2.0199 H 1 <0> 0.0918 35 H10 -1.5163 -3.8510 -1.7306 H 1 <0> 0.0913 36 H11 -3.7492 -6.8855 0.9903 H 1 <0> 0.0709 37 H12 -2.0621 -6.4046 1.2913 H 1 <0> 0.0576 38 H13 -4.3640 -5.2163 -2.4544 H 1 <0> 0.3743 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 29 38 1 @MOLECULE ZINC08220551 73 78 0 0 0 SMALL USER_CHARGES tetramethylBLAHol @ATOM 1 C1 5.2214 -7.3206 -7.1203 C.3 1 <0> -0.1519 2 C2 3.8997 -6.6874 -6.6812 C.3 1 <0> -0.1147 3 H1 3.8269 -5.6827 -7.0975 H 1 <0> 0.0915 4 C3 2.7387 -7.5340 -7.2023 C.3 1 <0> -0.1346 5 C4 1.4016 -7.0062 -6.6601 C.3 1 <0> -0.1387 6 C5 1.4902 -6.9995 -5.1391 C.3 1 <0> 0.0319 7 H2 1.6869 -7.9974 -4.7474 H 1 <0> 0.1440 8 C6 0.2577 -6.3748 -4.4621 C.3 1 <0> -0.1248 9 H3 -0.1166 -5.5276 -5.0369 H 1 <0> 0.1231 10 C7 0.8307 -5.9065 -3.0987 C.3 1 <0> -0.0913 11 H4 0.5786 -6.5941 -2.2914 H 1 <0> 0.1203 12 C8 2.3700 -5.7809 -3.3360 C.3 1 <0> 0.0238 13 H5 2.9319 -6.4749 -2.7110 H 1 <0> 0.1479 14 C9 3.8630 -6.6039 -5.1480 C.3 1 <0> 0.0077 15 C10 2.7429 -4.2993 -3.0275 C.3 1 <0> -0.1273 16 C11 1.5921 -3.8355 -2.1289 C.3 1 <0> -0.0796 17 H6 1.7194 -4.2261 -1.1193 H 1 <0> 0.0914 18 C12 0.3578 -4.4862 -2.8084 C.3 1 <0> -0.0605 19 C13 -0.8075 -4.3422 -1.8461 C.3 1 <0> -0.1016 20 C14 -1.0928 -2.8400 -1.6975 C.3 1 <0> -0.1260 21 C15 0.1397 -2.0682 -1.1912 C.3 1 <0> -0.0663 22 H7 0.3704 -2.4052 -0.1806 H 1 <0> 0.0714 23 C16 1.3502 -2.3373 -2.0866 C.3 1 <0> -0.0713 24 H8 1.1782 -1.9543 -3.0925 H 1 <0> 0.0862 25 C17 2.5615 -1.6424 -1.4541 C.3 1 <0> -0.0835 26 C18 2.2576 -0.1841 -1.2729 C.2 1 <0> -0.1638 27 C19 1.0497 0.2761 -1.1297 C.2 1 <0> -0.0968 28 C20 -0.1790 -0.5840 -1.1388 C.3 1 <0> -0.0141 29 C21 -1.0249 -0.2739 0.1000 C.3 1 <0> -0.1038 30 C22 -1.3116 1.2279 0.1569 C.3 1 <0> -0.1178 31 C23 0.0017 1.9983 0.3045 C.3 1 <0> 0.1086 32 H9 0.5336 1.6441 1.1875 H 1 <0> 0.0551 33 C24 0.8676 1.7725 -0.9380 C.3 1 <0> -0.1205 34 O1 -0.2771 3.3929 0.4438 O.3 1 <0> -0.5666 35 C25 -1.0020 -0.2280 -2.3785 C.3 1 <0> -0.1509 36 C26 0.0428 -3.7636 -4.1197 C.3 1 <0> -0.1562 37 C27 -0.8409 -7.4204 -4.2604 C.3 1 <0> -0.1456 38 H10 5.3025 -8.3222 -6.6978 H 1 <0> 0.0672 39 H11 5.2513 -7.3817 -8.2082 H 1 <0> 0.0772 40 H12 6.0521 -6.7092 -6.7677 H 1 <0> 0.0687 41 H13 2.7256 -7.4950 -8.2915 H 1 <0> 0.0945 42 H14 2.8740 -8.5667 -6.8810 H 1 <0> 0.0825 43 H15 0.5894 -7.6589 -6.9801 H 1 <0> 0.1127 44 H16 1.2287 -5.9936 -7.0247 H 1 <0> 0.0868 45 H17 4.6628 -5.9529 -4.7950 H 1 <0> 0.1310 46 H18 3.9823 -7.5999 -4.7216 H 1 <0> 0.1277 47 H19 2.7722 -3.7150 -3.9471 H 1 <0> 0.0855 48 H20 3.6939 -4.2341 -2.4988 H 1 <0> 0.1003 49 H21 -1.6852 -4.8486 -2.2478 H 1 <0> 0.0705 50 H22 -0.5441 -4.7685 -0.8781 H 1 <0> 0.0702 51 H23 -1.3961 -2.4384 -2.6644 H 1 <0> 0.0773 52 H24 -1.9062 -2.7013 -0.9854 H 1 <0> 0.0690 53 H25 3.4274 -1.7553 -2.1065 H 1 <0> 0.0678 54 H26 2.7751 -2.0928 -0.4848 H 1 <0> 0.0747 55 H27 3.0801 0.5157 -1.2604 H 1 <0> 0.1063 56 H28 -0.4814 -0.5744 0.9958 H 1 <0> 0.0655 57 H29 -1.9656 -0.8217 0.0446 H 1 <0> 0.0743 58 H30 -1.8119 1.5366 -0.7609 H 1 <0> 0.0748 59 H31 -1.9555 1.4421 1.0099 H 1 <0> 0.0734 60 H32 1.8397 2.2457 -0.7989 H 1 <0> 0.0709 61 H33 0.3743 2.1973 -1.8121 H 1 <0> 0.0816 62 H34 0.5115 3.9438 0.5421 H 1 <0> 0.3803 63 H35 -1.2566 0.8316 -2.3536 H 1 <0> 0.0619 64 H36 -0.4193 -0.4407 -3.2748 H 1 <0> 0.0523 65 H37 -1.9163 -0.8212 -2.3903 H 1 <0> 0.0658 66 H38 0.8512 -3.9327 -4.8311 H 1 <0> 0.0386 67 H39 -0.8901 -4.1485 -4.5317 H 1 <0> 0.0714 68 H40 -0.0572 -2.6948 -3.9307 H 1 <0> 0.0843 69 H41 -1.6490 -6.9891 -3.6695 H 1 <0> 0.0759 70 H42 -1.2271 -7.7334 -5.2304 H 1 <0> 0.0699 71 H43 -0.4292 -8.2837 -3.7375 H 1 <0> 0.0651 72 N1 2.5164 -6.0461 -4.7786 N.4 1 <0> -0.3912 73 H44 2.3734 -5.1699 -5.2944 H 1 <0> 0.4206 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 14 1 7 2 4 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 8 1 16 6 72 1 17 8 9 1 18 8 10 1 19 8 37 1 20 10 11 1 21 10 18 1 22 10 12 1 23 12 13 1 24 12 15 1 25 12 72 1 26 14 45 1 27 14 46 1 28 14 72 1 29 15 16 1 30 15 47 1 31 15 48 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 36 1 37 19 20 1 38 19 49 1 39 19 50 1 40 20 21 1 41 20 51 1 42 20 52 1 43 21 22 1 44 21 28 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 53 1 50 25 54 1 51 26 27 2 52 26 55 1 53 27 33 1 54 27 28 1 55 28 29 1 56 28 35 1 57 29 30 1 58 29 56 1 59 29 57 1 60 30 31 1 61 30 58 1 62 30 59 1 63 31 32 1 64 31 33 1 65 31 34 1 66 33 60 1 67 33 61 1 68 34 62 1 69 35 63 1 70 35 64 1 71 35 65 1 72 36 66 1 73 36 67 1 74 36 68 1 75 37 69 1 76 37 70 1 77 37 71 1 78 72 73 1 @MOLECULE ZINC12494166 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6129 1.4891 1.0385 C.3 1 <0> -0.1665 2 C2 -0.5925 -0.0178 1.0302 C.2 1 <0> 0.5090 3 O1 -0.0691 -0.6222 1.9422 O.2 1 <0> -0.5230 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6916 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1374 6 H1 -0.2365 -2.5135 0.5045 H 1 <0> 0.1142 7 C4 -2.3739 -2.6913 0.7294 C.3 1 <0> 0.0796 8 H2 -2.3344 -3.7800 0.7670 H 1 <0> 0.0993 9 C5 -3.6287 -2.2499 -0.0300 C.3 1 <0> 0.0584 10 H3 -4.5121 -2.6710 0.4501 H 1 <0> 0.0709 11 C6 -3.5440 -2.7503 -1.4744 C.3 1 <0> 0.0715 12 H4 -3.5198 -3.8400 -1.4808 H 1 <0> 0.0808 13 O2 -2.3549 -2.2435 -2.0837 O.3 1 <0> -0.3886 14 C7 -1.1460 -2.6624 -1.4443 C.3 1 <0> 0.2664 15 H5 -1.0903 -3.7510 -1.4502 H 1 <0> 0.0712 16 O3 -0.0227 -2.1238 -2.1445 O.3 1 <0> -0.5294 17 C8 -4.7657 -2.2625 -2.2558 C.3 1 <0> 0.0838 18 O4 -4.7465 -2.8247 -3.5694 O.3 1 <0> -0.5615 19 O5 -3.7149 -0.8235 -0.0217 O.3 1 <0> -0.5297 20 O6 -2.4087 -2.1681 2.0587 O.3 1 <0> -0.3012 21 C9 -3.0379 -3.0321 3.0072 C.3 1 <0> 0.2532 22 H6 -4.0045 -3.3576 2.6227 H 1 <0> 0.0688 23 C10 -3.2335 -2.2876 4.3348 C.3 1 <0> 0.1001 24 H7 -3.8255 -1.3878 4.1679 H 1 <0> 0.0689 25 C11 -3.9705 -3.2188 5.3032 C.3 1 <0> 0.1235 26 H8 -5.0130 -3.3089 4.9981 H 1 <0> 0.0589 27 C12 -3.3228 -4.5767 5.2834 C.2 1 <0> -0.3190 28 C13 -2.5171 -4.9625 4.3032 C.2 1 <0> 0.0815 29 O7 -2.2066 -4.1709 3.2475 O.3 1 <0> -0.3085 30 C14 -1.9346 -6.3122 4.3634 C.2 1 <0> 0.5328 31 O8 -2.1971 -7.0504 5.3032 O.co2 1 <0> -0.6685 32 O9 -1.1877 -6.6965 3.4737 O.co2 1 <0> -0.6647 33 O10 -3.9059 -2.6793 6.6249 O.3 1 <0> -0.5614 34 O11 -1.9612 -1.9330 4.8804 O.3 1 <0> -0.5228 35 H9 -0.1138 1.8543 1.9361 H 1 <0> 0.0853 36 H10 -0.0944 1.8643 0.1562 H 1 <0> 0.0785 37 H11 -1.6453 1.8385 1.0292 H 1 <0> 0.0820 38 H12 -1.5744 -0.2104 -0.7200 H 1 <0> 0.4023 39 H13 0.0347 -2.4017 -3.0689 H 1 <0> 0.3876 40 H14 -5.6745 -2.5738 -1.7406 H 1 <0> 0.0646 41 H15 -4.7420 -1.1750 -2.3255 H 1 <0> 0.0593 42 H16 -5.4935 -2.5579 -4.1224 H 1 <0> 0.3815 43 H17 -4.4876 -0.4735 -0.4860 H 1 <0> 0.3663 44 H18 -3.5205 -5.2606 6.0955 H 1 <0> 0.1369 45 H19 -4.3529 -3.2181 7.2920 H 1 <0> 0.3846 46 H20 -2.0124 -1.4587 5.7215 H 1 <0> 0.3774 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 38 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 39 1 25 17 18 1 26 17 40 1 27 17 41 1 28 18 42 1 29 19 43 1 30 20 21 1 31 21 22 1 32 21 29 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 34 1 37 25 26 1 38 25 27 1 39 25 33 1 40 27 28 2 41 27 44 1 42 28 29 1 43 28 30 1 44 30 31 2 45 30 32 1 46 33 45 1 47 34 46 1 @MOLECULE ZINC12494159 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6122 1.4891 1.0381 C.3 1 <0> -0.1680 2 C2 -0.5918 -0.0178 1.0299 C.2 1 <0> 0.5133 3 O1 -0.0678 -0.6222 1.9415 O.2 1 <0> -0.5333 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6878 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1370 6 H1 -0.2365 -2.5135 0.5045 H 1 <0> 0.1071 7 C4 -2.3739 -2.6913 0.7294 C.3 1 <0> 0.0878 8 H2 -2.3344 -3.7800 0.7670 H 1 <0> 0.0817 9 C5 -3.6287 -2.2499 -0.0300 C.3 1 <0> 0.0577 10 H3 -4.5121 -2.6710 0.4501 H 1 <0> 0.1021 11 C6 -3.5440 -2.7503 -1.4744 C.3 1 <0> 0.0723 12 H4 -3.5198 -3.8400 -1.4808 H 1 <0> 0.0777 13 O2 -2.3549 -2.2435 -2.0837 O.3 1 <0> -0.3902 14 C7 -1.1460 -2.6624 -1.4443 C.3 1 <0> 0.2668 15 H5 -1.0903 -3.7510 -1.4502 H 1 <0> 0.0654 16 O3 -0.0227 -2.1238 -2.1445 O.3 1 <0> -0.5327 17 C8 -4.7657 -2.2625 -2.2558 C.3 1 <0> 0.0823 18 O4 -4.7465 -2.8247 -3.5694 O.3 1 <0> -0.5653 19 O5 -3.7149 -0.8235 -0.0217 O.3 1 <0> -0.5351 20 O6 -2.4087 -2.1681 2.0587 O.3 1 <0> -0.3043 21 C9 -3.0379 -3.0321 3.0072 C.3 1 <0> 0.2563 22 H6 -2.5581 -4.0106 2.9874 H 1 <0> 0.0754 23 C10 -2.9227 -2.4280 4.4132 C.3 1 <0> 0.1005 24 H7 -3.4570 -1.4786 4.4503 H 1 <0> 0.0791 25 C11 -3.5454 -3.4107 5.4104 C.3 1 <0> 0.1193 26 H8 -3.6819 -2.9153 6.3717 H 1 <0> 0.0677 27 C12 -4.8794 -3.8739 4.8909 C.2 1 <0> -0.3202 28 C13 -5.2300 -3.7376 3.6191 C.2 1 <0> 0.0756 29 O7 -4.4254 -3.1691 2.6880 O.3 1 <0> -0.3168 30 C14 -6.5522 -4.2273 3.1991 C.2 1 <0> 0.5338 31 O8 -7.3004 -4.7462 4.0164 O.co2 1 <0> -0.6652 32 O9 -6.9037 -4.1156 2.0325 O.co2 1 <0> -0.6664 33 O10 -2.6805 -4.5365 5.5732 O.3 1 <0> -0.5543 34 O11 -1.5465 -2.2192 4.7367 O.3 1 <0> -0.5289 35 H9 -0.1125 1.8543 1.9354 H 1 <0> 0.0846 36 H10 -0.0943 1.8643 0.1555 H 1 <0> 0.0788 37 H11 -1.6447 1.8385 1.0295 H 1 <0> 0.0844 38 H12 -1.5749 -0.2104 -0.7197 H 1 <0> 0.4049 39 H13 0.0347 -2.4017 -3.0689 H 1 <0> 0.3875 40 H14 -5.6745 -2.5738 -1.7406 H 1 <0> 0.0746 41 H15 -4.7420 -1.1750 -2.3255 H 1 <0> 0.0574 42 H16 -5.4935 -2.5579 -4.1224 H 1 <0> 0.3807 43 H17 -4.4876 -0.4735 -0.4860 H 1 <0> 0.3680 44 H18 -5.5755 -4.3327 5.5774 H 1 <0> 0.1386 45 H19 -3.0123 -5.2012 6.1922 H 1 <0> 0.3768 46 H20 -1.4020 -1.8385 5.6138 H 1 <0> 0.3734 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 38 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 39 1 25 17 18 1 26 17 40 1 27 17 41 1 28 18 42 1 29 19 43 1 30 20 21 1 31 21 22 1 32 21 29 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 34 1 37 25 26 1 38 25 27 1 39 25 33 1 40 27 28 2 41 27 44 1 42 28 29 1 43 28 30 1 44 30 31 2 45 30 32 1 46 33 45 1 47 34 46 1 @MOLECULE ZINC13520876 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1179 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1192 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1113 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0878 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1092 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1190 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0315 8 C8 4.1644 -0.9594 1.3773 C.2 1 <0> 0.1128 9 N1 4.4345 -2.1502 1.7599 N.2 1 <0> -0.3369 10 O1 4.8604 -2.3873 3.0894 O.3 1 <0> -0.4176 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1230 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1243 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1255 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1230 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1237 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0938 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1040 18 H8 4.2614 -0.1352 2.0684 H 1 <0> 0.1146 19 H9 5.0405 -3.3170 3.2848 H 1 <0> 0.4055 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 18 1 18 9 10 1 19 10 19 1 @MOLECULE ZINC04692840 13 12 0 0 0 SMALL USER_CHARGES (2R)-2-sulfanylbutanedioic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.1391 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0463 3 H1 3.2259 3.0883 0.8297 H 1 <0> 0.1109 4 C3 2.7573 5.0480 0.1267 C.2 1 <0> 0.4721 5 O1 1.8585 5.7296 -0.3063 O.co2 1 <0> -0.6426 6 S1 3.4731 3.0454 -1.5649 S.3 1 <0> -0.2216 7 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4649 8 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6203 9 H2 0.7272 3.4820 -0.8762 H 1 <0> 0.0610 10 H3 0.7441 3.4725 0.9036 H 1 <0> 0.0668 11 H4 2.7420 3.6668 -2.5074 H 1 <0> 0.0553 12 O3 3.8104 5.6270 0.7247 O.co2 1 <0> -0.7646 13 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7964 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 12 1 10 6 11 1 11 7 8 2 12 7 13 1 @MOLECULE ZINC05764527 50 53 0 0 0 SMALL USER_CHARGES 3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one @ATOM 1 C1 -4.8794 -0.5336 -4.2585 C.3 1 <0> -0.1428 2 C2 -4.6922 0.9224 -4.6897 C.3 1 <0> -0.1270 3 C3 -3.2263 1.1872 -4.9729 C.3 1 <0> -0.0975 4 C4 -2.4400 0.7663 -3.7215 C.3 1 <0> -0.1204 5 C5 -2.9170 1.5103 -2.4773 C.3 1 <0> -0.0666 6 H1 -2.6934 2.5696 -2.6037 H 1 <0> 0.0795 7 C6 -4.4314 1.3683 -2.2728 C.3 1 <0> -0.0632 8 H2 -4.6916 0.3255 -2.0916 H 1 <0> 0.0948 9 C7 -5.1138 1.8688 -3.5338 C.3 1 <0> -0.0716 10 H3 -4.8276 2.8969 -3.7555 H 1 <0> 0.0936 11 C8 -6.6399 1.7164 -3.5662 C.3 1 <0> -0.1147 12 C9 -6.9441 1.6996 -5.0892 C.3 1 <0> -0.1753 13 C10 -5.6634 1.2502 -5.7852 C.2 1 <0> 0.3812 14 O1 -5.4704 1.1744 -6.9748 O.2 1 <0> -0.4383 15 C11 -4.8390 2.2505 -1.0873 C.3 1 <0> 0.1457 16 H4 -5.8996 2.1116 -0.8778 H 1 <0> 0.0621 17 C12 -4.0345 1.8601 0.1181 C.2 1 <0> -0.2034 18 C13 -2.8561 1.3152 0.0372 C.2 1 <0> -0.0687 19 C14 -2.1652 1.0049 -1.2573 C.3 1 <0> -0.0173 20 C15 -0.7509 1.5918 -1.2329 C.3 1 <0> -0.1037 21 C16 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1557 22 C17 -0.7269 1.5782 1.2679 C.3 1 <0> 0.1087 23 H5 -0.7999 2.6655 1.2428 H 1 <0> 0.0555 24 C18 -2.1316 0.9732 1.3284 C.3 1 <0> -0.0822 25 O2 0.0132 1.1770 2.4226 O.3 1 <0> -0.5693 26 C19 -2.0469 -0.5166 -1.3660 C.3 1 <0> -0.1531 27 O3 -4.5905 3.6214 -1.4048 O.3 1 <0> -0.5544 28 H6 -4.3071 -0.7198 -3.3497 H 1 <0> 0.0797 29 H7 -5.9358 -0.7231 -4.0679 H 1 <0> 0.0611 30 H8 -4.5288 -1.1951 -5.0506 H 1 <0> 0.0609 31 H9 -3.0717 2.2482 -5.1692 H 1 <0> 0.0668 32 H10 -2.9016 0.5986 -5.8310 H 1 <0> 0.0703 33 H11 -1.3824 0.9779 -3.8785 H 1 <0> 0.0658 34 H12 -2.5686 -0.3049 -3.5661 H 1 <0> 0.0752 35 H13 -6.9453 0.7796 -3.1002 H 1 <0> 0.0752 36 H14 -7.1240 2.5657 -3.0841 H 1 <0> 0.0780 37 H15 -7.6959 1.0660 -5.2720 H 1 <0> 0.0887 38 H16 -7.2209 2.6988 -5.4256 H 1 <0> 0.0968 39 H17 -4.4531 2.0397 1.0974 H 1 <0> 0.1085 40 H18 -0.8091 2.6798 -1.2030 H 1 <0> 0.0659 41 H19 -0.2127 1.2806 -2.1283 H 1 <0> 0.0720 42 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.0762 43 H21 1.0101 1.4624 0.0003 H 1 <0> 0.0664 44 H22 -2.6752 1.3907 2.1760 H 1 <0> 0.0754 45 H23 -2.0612 -0.1094 1.4342 H 1 <0> 0.0825 46 H24 0.9153 1.5242 2.4519 H 1 <0> 0.3797 47 H25 -1.4959 -0.9005 -0.5074 H 1 <0> 0.0593 48 H26 -3.0434 -0.9581 -1.3851 H 1 <0> 0.0560 49 H27 -1.5173 -0.7753 -2.2828 H 1 <0> 0.0669 50 H28 -4.8258 4.2378 -0.6978 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 19 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 2 29 15 16 1 30 15 17 1 31 15 27 1 32 17 18 2 33 17 39 1 34 18 24 1 35 18 19 1 36 19 20 1 37 19 26 1 38 20 21 1 39 20 40 1 40 20 41 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 24 1 46 22 25 1 47 24 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC59124817 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1735 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5017 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5144 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.7255 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1284 6 H1 -0.5563 -2.5132 -0.3318 H 1 <0> 0.1226 7 C4 -0.5928 -2.6495 -2.4836 C.3 1 <0> 0.1086 8 H2 -0.0479 -2.2323 -3.3304 H 1 <0> 0.0751 9 C5 -0.4958 -4.1779 -2.5147 C.3 1 <0> 0.0494 10 H3 -0.8794 -4.5480 -3.4655 H 1 <0> 0.0769 11 C6 0.9699 -4.5917 -2.3585 C.3 1 <0> 0.0634 12 H4 1.5479 -4.2064 -3.1984 H 1 <0> 0.0761 13 O2 1.4871 -4.0564 -1.1386 O.3 1 <0> -0.3487 14 C7 1.4655 -2.6291 -1.0707 C.3 1 <0> 0.2669 15 H5 2.0509 -2.2181 -1.8932 H 1 <0> 0.0258 16 N2 2.0403 -2.1893 0.2076 N.3 1 <0> -0.8231 17 C8 1.0687 -6.1182 -2.3285 C.3 1 <0> 0.0814 18 O3 2.4438 -6.5060 -2.3000 O.3 1 <0> -0.5617 19 O4 -1.2651 -4.7271 -1.4431 O.3 1 <0> -0.5358 20 O5 -1.9642 -2.2543 -2.5561 O.3 1 <0> -0.5410 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0931 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0796 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0959 24 H9 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4000 25 H10 2.9949 -2.5023 0.3016 H 1 <0> 0.3485 26 H11 1.9770 -1.1872 0.3069 H 1 <0> 0.3590 27 H12 0.5657 -6.4975 -1.4391 H 1 <0> 0.0615 28 H13 0.5933 -6.5306 -3.2185 H 1 <0> 0.0653 29 H14 2.5822 -7.4629 -2.2801 H 1 <0> 0.3850 30 H15 -1.2489 -5.6931 -1.4020 H 1 <0> 0.3781 31 H16 -2.4157 -2.5462 -3.3599 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 16 26 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 29 1 30 19 30 1 31 20 31 1 @MOLECULE ZINC00968246 24 24 0 0 0 SMALL USER_CHARGES p-cymene @ATOM 1 C1 1.1505 3.5924 0.0099 C.3 1 <0> -0.1158 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0919 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1190 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1152 5 C5 1.2084 -0.6789 -0.0132 C.ar 1 <0> -0.0822 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1115 7 C7 2.3773 1.4107 -0.0145 C.ar 1 <0> -0.1193 8 C8 1.2289 -2.1857 -0.0205 C.3 1 <0> -0.0581 9 C9 1.9445 -2.6800 -1.2792 C.3 1 <0> -0.1448 10 C10 1.9694 -2.6917 1.2191 C.3 1 <0> -0.1448 11 H1 1.1552 3.9504 1.0394 H 1 <0> 0.0700 12 H2 2.0306 3.9704 -0.5103 H 1 <0> 0.0659 13 H3 0.2509 3.9462 -0.4937 H 1 <0> 0.0659 14 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1209 15 H5 -0.9258 -0.5567 0.0083 H 1 <0> 0.1205 16 H6 3.3386 -0.4987 -0.0324 H 1 <0> 0.1205 17 H7 3.3052 1.9634 -0.0205 H 1 <0> 0.1208 18 H8 0.2063 -2.5630 -0.0120 H 1 <0> 0.0768 19 H9 2.9671 -2.3027 -1.2876 H 1 <0> 0.0565 20 H10 1.9593 -3.7699 -1.2845 H 1 <0> 0.0586 21 H11 1.4170 -2.3195 -2.1623 H 1 <0> 0.0557 22 H12 2.9920 -2.3144 1.2107 H 1 <0> 0.0565 23 H13 1.4596 -2.3396 2.1159 H 1 <0> 0.0556 24 H14 1.9842 -3.7816 1.2138 H 1 <0> 0.0586 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 9 1 17 8 10 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE ZINC04771412 11 10 0 0 0 SMALL USER_CHARGES (Z)-but-2-enoic acid @ATOM 1 C1 -2.4198 -0.2593 0.0121 C.3 1 <0> -0.0986 2 C2 -2.4403 1.2475 0.0204 C.2 1 <0> -0.1466 3 C3 -1.2969 1.9285 0.0187 C.2 1 <0> -0.1924 4 C4 -0.0144 1.2111 0.0087 C.2 1 <0> 0.4732 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6306 6 H1 -3.4424 -0.6366 0.0149 H 1 <0> 0.0277 7 H2 -1.9053 -0.6108 -0.8822 H 1 <0> 0.0712 8 H3 -1.8969 -0.6205 0.8977 H 1 <0> 0.0712 9 H4 -3.3828 1.7747 0.0277 H 1 <0> 0.0974 10 H5 -1.3115 3.0084 0.0246 H 1 <0> 0.0998 11 O2 1.1437 1.9010 0.0013 O.co2 1 <0> -0.7724 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 9 1 7 3 4 1 8 3 10 1 9 4 5 2 10 4 11 1 @MOLECULE ZINC29786370 34 35 0 0 0 SMALL USER_CHARGES 2-(4-dimethylaminophenyl)azobenzoic acid @ATOM 1 C1 -1.0724 5.7373 -1.6686 C.3 1 <0> 0.0825 2 N1 -1.3978 5.4281 -0.2741 N.pl3 1 <0> -0.6304 3 C2 -0.4651 5.7949 0.7944 C.3 1 <0> 0.0845 4 C3 -2.5928 4.7859 0.0356 C.ar 1 <0> 0.2342 5 C4 -2.8976 4.4879 1.3612 C.ar 1 <0> -0.2115 6 C5 -4.0765 3.8603 1.6711 C.ar 1 <0> -0.0156 7 C6 -4.9696 3.5093 0.6515 C.ar 1 <0> -0.0672 8 C7 -4.6567 3.8057 -0.6807 C.ar 1 <0> -0.0580 9 C8 -3.4779 4.4381 -0.9815 C.ar 1 <0> -0.1955 10 N2 -6.1401 2.8813 0.9548 N.2 1 <0> -0.1652 11 N3 -6.8095 2.2823 0.0289 N.2 1 <0> -0.0975 12 C9 -6.1746 1.8424 -1.0962 C.ar 1 <0> 0.0188 13 C10 -4.8435 1.4263 -1.0351 C.ar 1 <0> -0.1320 14 C11 -4.2068 0.9825 -2.1757 C.ar 1 <0> -0.1161 15 C12 -4.8792 0.9458 -3.3867 C.ar 1 <0> -0.1259 16 C13 -6.1955 1.3522 -3.4693 C.ar 1 <0> -0.0765 17 C14 -6.8602 1.7993 -2.3277 C.ar 1 <0> -0.0756 18 C15 -8.2686 2.2296 -2.4089 C.2 1 <0> 0.4825 19 O1 -8.8422 2.6228 -1.4127 O.co2 1 <0> -0.5956 20 O2 -8.9193 2.1865 -3.5882 O.co2 1 <0> -0.7558 21 H1 -1.8864 5.3885 -2.3211 H 1 <0> 0.0830 22 H2 -0.1364 5.2312 -1.9476 H 1 <0> 0.0554 23 H3 -0.9501 6.8243 -1.7842 H 1 <0> 0.0554 24 H4 -0.8789 5.4840 1.7650 H 1 <0> 0.0820 25 H5 -0.3149 6.8846 0.7919 H 1 <0> 0.0548 26 H6 0.4988 5.2915 0.6285 H 1 <0> 0.0545 27 H7 -2.2061 4.7551 2.1466 H 1 <0> 0.1298 28 H8 -4.3142 3.6334 2.7000 H 1 <0> 0.1339 29 H9 -5.3426 3.5363 -1.4701 H 1 <0> 0.1374 30 H10 -3.2358 4.6672 -2.0088 H 1 <0> 0.1277 31 H11 -4.3122 1.4521 -0.0952 H 1 <0> 0.1209 32 H12 -3.1771 0.6611 -2.1243 H 1 <0> 0.1196 33 H13 -4.3695 0.5963 -4.2725 H 1 <0> 0.1219 34 H14 -6.7121 1.3200 -4.4172 H 1 <0> 0.1396 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 3 24 1 8 3 25 1 9 3 26 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 27 1 14 6 7 ar 15 6 28 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 29 1 20 9 30 1 21 10 11 2 22 11 12 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 31 1 27 14 15 ar 28 14 32 1 29 15 16 ar 30 15 33 1 31 16 17 ar 32 16 34 1 33 17 18 1 34 18 19 2 35 18 20 1 @MOLECULE ZINC05764534 50 53 0 0 0 SMALL USER_CHARGES 6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 5.0209 5.2629 -0.1046 C.3 1 <0> -0.1340 2 C2 4.7187 5.0628 -1.5911 C.3 1 <0> -0.0564 3 C3 3.4229 5.7623 -1.9545 C.3 1 <0> -0.1019 4 C4 2.3420 5.2398 -0.9951 C.3 1 <0> -0.1213 5 C5 2.2030 3.7225 -1.0734 C.3 1 <0> -0.0665 6 H1 1.8180 3.4602 -2.0589 H 1 <0> 0.0687 7 C6 3.5481 3.0138 -0.8572 C.3 1 <0> -0.0732 8 H2 3.9142 3.2090 0.1508 H 1 <0> 0.0999 9 C7 4.5219 3.5522 -1.8895 C.3 1 <0> -0.0842 10 H3 4.1248 3.4110 -2.8947 H 1 <0> 0.0745 11 C8 5.9532 3.0107 -1.8002 C.3 1 <0> -0.1127 12 C9 6.7863 4.1110 -2.5125 C.3 1 <0> -0.1567 13 C10 5.9611 5.4180 -2.4112 C.3 1 <0> 0.1103 14 H4 5.6581 5.7513 -3.4038 H 1 <0> 0.0547 15 O1 6.7237 6.4357 -1.7595 O.3 1 <0> -0.5598 16 C11 3.3572 1.5081 -1.0620 C.3 1 <0> -0.1099 17 C12 2.4274 0.9658 0.0256 C.3 1 <0> 0.1344 18 H5 2.2161 -0.0863 -0.1655 H 1 <0> 0.0681 19 C13 1.1326 1.7574 0.0007 C.2 1 <0> -0.0556 20 C14 -0.0126 1.0758 0.0080 C.2 1 <0> -0.2271 21 C15 -1.2929 1.7914 0.0179 C.2 1 <0> 0.3861 22 O2 -2.3226 1.2621 -0.3451 O.2 1 <0> -0.4524 23 C16 -1.2609 3.2269 0.5102 C.3 1 <0> -0.1578 24 C17 -0.1309 3.9368 -0.2346 C.3 1 <0> -0.1072 25 C18 1.2056 3.2534 -0.0070 C.3 1 <0> -0.0244 26 C19 1.7260 3.7091 1.3577 C.3 1 <0> -0.1547 27 O3 3.0510 1.1075 1.3035 O.3 1 <0> -0.5479 28 H6 5.9305 4.7225 0.1572 H 1 <0> 0.0542 29 H7 5.1580 6.3250 0.0985 H 1 <0> 0.0586 30 H8 4.1893 4.8837 0.4894 H 1 <0> 0.0613 31 H9 3.5363 6.8398 -1.8350 H 1 <0> 0.0673 32 H10 3.1513 5.5295 -2.9842 H 1 <0> 0.0624 33 H11 1.3870 5.6980 -1.2522 H 1 <0> 0.0646 34 H12 2.6062 5.5203 0.0246 H 1 <0> 0.0760 35 H13 6.2618 2.9061 -0.7601 H 1 <0> 0.0719 36 H14 6.0395 2.0602 -2.3267 H 1 <0> 0.0659 37 H15 7.7469 4.2353 -2.0127 H 1 <0> 0.0726 38 H16 6.9399 3.8456 -3.5585 H 1 <0> 0.0668 39 H17 7.5363 6.6770 -2.2247 H 1 <0> 0.3755 40 H18 2.9158 1.3271 -2.0420 H 1 <0> 0.0771 41 H19 4.3230 1.0067 -0.9986 H 1 <0> 0.0794 42 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.1354 43 H21 -1.0981 3.2374 1.4968 H 1 <0> 0.0911 44 H22 -2.2116 3.7134 0.2918 H 1 <0> 0.0924 45 H23 -0.0673 4.9675 0.1142 H 1 <0> 0.0851 46 H24 -0.3538 3.9357 -1.3016 H 1 <0> 0.0689 47 H25 2.7154 3.2851 1.5294 H 1 <0> 0.0821 48 H26 1.7886 4.7971 1.3780 H 1 <0> 0.0655 49 H27 1.0449 3.3697 2.1381 H 1 <0> 0.0534 50 H28 2.5113 0.7930 2.0416 H 1 <0> 0.3796 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 1 29 13 15 1 30 15 39 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 19 1 36 17 27 1 37 19 25 1 38 19 20 2 39 20 21 1 40 20 42 1 41 21 22 2 42 21 23 1 43 23 24 1 44 23 43 1 45 23 44 1 46 24 25 1 47 24 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC04693575 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1222 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1098 3 C3 0.0060 -0.6969 -1.1913 C.ar 1 <0> 0.1437 4 N1 0.0243 -2.0162 -1.2071 N.ar 1 <0> -0.4453 5 C4 0.0391 -2.7261 -0.0946 C.ar 1 <0> 0.1796 6 C5 0.0364 -2.1077 1.1386 C.ar 1 <0> -0.1047 7 C6 0.0231 -0.7162 1.1984 C.ar 1 <0> 0.2273 8 O1 0.0252 -0.0709 2.3926 O.3 1 <0> -0.3154 9 C7 -1.2469 0.2198 2.9751 C.3 1 <0> 0.0286 10 C8 0.0534 -2.9265 2.4036 C.3 1 <0> -0.1334 11 C9 0.0587 -4.2309 -0.1724 C.3 1 <0> -0.4767 12 S1 1.7767 -4.8120 -0.2119 S.o 1 <0> 1.4262 13 O2 2.3700 -4.4523 -1.4519 O.2 1 <0> -0.7814 14 C10 1.6315 -6.5658 -0.3016 C.2 1 <0> -0.1050 15 N2 1.5680 -7.3992 0.7731 N.pl3 1 <0> -0.5588 16 H1 1.5939 -7.1367 1.7065 H 1 <0> 0.4313 17 C11 1.4593 -8.6871 0.2879 C.ar 1 <0> 0.1220 18 C12 1.3595 -9.9376 0.8821 C.ar 1 <0> -0.1712 19 C13 1.2628 -11.0663 0.0887 C.ar 1 <0> 0.1765 20 C14 1.2654 -10.9527 -1.2989 C.ar 1 <0> -0.2020 21 C15 1.3631 -9.7287 -1.8962 C.ar 1 <0> -0.0053 22 C16 1.4617 -8.5756 -1.1127 C.ar 1 <0> -0.0076 23 N3 1.5638 -7.2524 -1.4041 N.2 1 <0> -0.4007 24 O3 1.1653 -12.2929 0.6667 O.3 1 <0> -0.3082 25 C17 1.0686 -13.4173 -0.2099 C.3 1 <0> 0.0224 26 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1044 27 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0933 28 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0925 29 H5 -0.0064 -0.1526 -2.1241 H 1 <0> 0.2167 30 H6 -1.7894 -0.7101 3.1457 H 1 <0> 0.0651 31 H7 -1.1025 0.7356 3.9244 H 1 <0> 0.1233 32 H8 -1.8191 0.8557 2.2995 H 1 <0> 0.0647 33 H9 1.0850 -3.1100 2.7039 H 1 <0> 0.1116 34 H10 -0.4642 -2.3838 3.1946 H 1 <0> 0.0986 35 H11 -0.4484 -3.8780 2.2274 H 1 <0> 0.0950 36 H12 -0.4454 -4.6464 0.7001 H 1 <0> 0.1748 37 H13 -0.4552 -4.5547 -1.0774 H 1 <0> 0.1381 38 H14 1.3576 -10.0286 1.9583 H 1 <0> 0.1415 39 H15 1.1898 -11.8409 -1.9085 H 1 <0> 0.1454 40 H16 1.3638 -9.6516 -2.9734 H 1 <0> 0.1404 41 H17 0.1807 -13.3162 -0.8340 H 1 <0> 0.0615 42 H18 1.9547 -13.4616 -0.8432 H 1 <0> 0.0622 43 H19 0.9967 -14.3319 0.3788 H 1 <0> 0.1086 44 H20 0.0266 -2.4773 -2.0604 H 1 <0> 0.4523 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 29 1 9 4 5 ar 10 4 44 1 11 5 6 ar 12 5 11 1 13 6 7 ar 14 6 10 1 15 7 8 1 16 8 9 1 17 9 30 1 18 9 31 1 19 9 32 1 20 10 33 1 21 10 34 1 22 10 35 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 12 14 1 28 14 23 2 29 14 15 1 30 15 16 1 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 38 1 36 19 20 ar 37 19 24 1 38 20 21 ar 39 20 39 1 40 21 22 ar 41 21 40 1 42 22 23 1 43 24 25 1 44 25 41 1 45 25 42 1 46 25 43 1 @MOLECULE ZINC00895466 16 15 0 0 0 SMALL USER_CHARGES 2-dimethylaminoacetic acid @ATOM 1 C1 3.2937 3.1610 -1.2658 C.3 1 <0> -0.0431 2 C2 2.7424 4.9746 0.2407 C.3 1 <0> -0.0404 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.0522 4 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4501 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6208 6 H1 2.7738 3.6357 -2.0979 H 1 <0> 0.1086 7 H2 4.3310 3.4953 -1.2473 H 1 <0> 0.1084 8 H3 3.2630 2.0784 -1.3883 H 1 <0> 0.1404 9 H4 2.3109 5.2103 1.2135 H 1 <0> 0.1140 10 H5 3.7914 5.2704 0.2273 H 1 <0> 0.1137 11 H6 2.2025 5.5149 -0.5368 H 1 <0> 0.1152 12 H7 0.7272 3.4820 -0.8762 H 1 <0> 0.1310 13 H8 0.7441 3.4725 0.9036 H 1 <0> 0.1291 14 N1 2.6514 3.5164 0.0171 N.4 1 <0> -0.3797 15 H9 3.1385 3.0310 0.7797 H 1 <0> 0.4316 16 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7058 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 14 1 5 2 9 1 6 2 10 1 7 2 11 1 8 2 14 1 9 3 4 1 10 3 12 1 11 3 13 1 12 3 14 1 13 4 5 2 14 4 16 1 15 14 15 1 @MOLECULE ZINC19364244 34 33 0 0 0 SMALL USER_CHARGES (7R,8S)-7,8-diaminononanoic acid @ATOM 1 C1 -0.6375 1.6720 3.7619 C.3 1 <0> -0.2079 2 C2 0.0786 1.1786 2.5031 C.3 1 <0> 0.0220 3 H1 0.2144 0.0876 2.5387 H 1 <0> 0.1560 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0184 5 H2 -0.8645 2.6702 1.2312 H 1 <0> 0.1578 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1626 7 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1335 8 C6 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1239 9 C7 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1018 10 C8 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1617 11 C9 -0.7893 1.6119 -6.2095 C.2 1 <0> 0.4523 12 O1 -1.7799 2.2925 -6.0856 O.co2 1 <0> -0.6437 13 O2 -0.3380 1.3004 -7.4347 O.co2 1 <0> -0.7626 14 N1 -2.0659 0.9749 1.3382 N.4 1 <0> -0.6864 15 N2 1.4156 1.7829 2.4317 N.4 1 <0> -0.6870 16 H3 -0.0569 1.3839 4.6507 H 1 <0> 0.1094 17 H4 -1.6387 1.2195 3.8154 H 1 <0> 0.1020 18 H5 -0.7317 2.7673 3.7246 H 1 <0> 0.0999 19 H6 1.0193 1.4665 0.0002 H 1 <0> 0.1029 20 H7 0.0022 -0.0141 0.0019 H 1 <0> 0.1069 21 H8 -1.7847 1.2120 -1.2236 H 1 <0> 0.0674 22 H9 -0.7676 2.6926 -1.2255 H 1 <0> 0.0847 23 H10 0.9954 1.4799 -2.4981 H 1 <0> 0.0670 24 H11 -0.0217 -0.0007 -2.4963 H 1 <0> 0.0662 25 H12 -1.8086 1.2254 -3.7220 H 1 <0> 0.0627 26 H13 -0.7915 2.7060 -3.7237 H 1 <0> 0.0641 27 H14 0.9716 1.4933 -4.9963 H 1 <0> 0.0639 28 H15 -0.0455 0.0127 -4.9946 H 1 <0> 0.0638 29 H16 -2.6464 1.2629 0.4493 H 1 <0> 0.4787 30 H17 -2.5808 1.3297 2.2432 H 1 <0> 0.4596 31 H18 1.9304 1.4282 1.5267 H 1 <0> 0.4650 32 H19 1.9961 1.4948 3.3205 H 1 <0> 0.4755 33 H20 -1.9717 -0.1204 1.3755 H 1 <0> 0.4618 34 H21 1.3214 2.8782 2.3944 H 1 <0> 0.4631 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 19 1 13 6 20 1 14 7 8 1 15 7 21 1 16 7 22 1 17 8 9 1 18 8 23 1 19 8 24 1 20 9 10 1 21 9 25 1 22 9 26 1 23 10 11 1 24 10 27 1 25 10 28 1 26 11 12 2 27 11 13 1 28 14 29 1 29 14 30 1 30 14 33 1 31 15 31 1 32 15 32 1 33 15 34 1 @MOLECULE ZINC00897147 24 24 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -1.5327 3.3441 2.5572 C.3 1 <0> 0.0866 2 C2 -0.7788 2.9693 1.2797 C.3 1 <0> 0.1023 3 H1 -1.3165 3.3556 0.4138 H 1 <0> 0.0944 4 C3 0.6266 3.5752 1.3199 C.3 1 <0> 0.0913 5 H2 1.1506 3.2210 2.2077 H 1 <0> 0.0781 6 C4 1.3952 3.1459 0.0664 C.3 1 <0> 0.0851 7 H3 2.4150 3.5276 0.1155 H 1 <0> 0.0675 8 C5 1.4235 1.6160 -0.0029 C.3 1 <0> 0.0543 9 H4 1.9636 1.2222 0.8582 H 1 <0> 0.0846 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2302 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1001 12 O1 -0.6804 1.5469 1.1843 O.3 1 <0> -0.3789 13 O2 -0.7043 1.5594 -1.1493 O.3 1 <0> -0.5502 14 O3 2.0753 1.2044 -1.2061 O.3 1 <0> -0.5496 15 O4 0.7441 3.6651 -1.0948 O.3 1 <0> -0.5303 16 O5 0.5313 5.0005 1.3570 O.3 1 <0> -0.5436 17 O6 -2.8808 2.8782 2.4688 O.3 1 <0> -0.5673 18 H6 -1.0445 2.8830 3.4158 H 1 <0> 0.0511 19 H7 -1.5298 4.4276 2.6762 H 1 <0> 0.0730 20 H8 -1.6225 1.2620 -1.2080 H 1 <0> 0.3830 21 H9 2.1249 0.2452 -1.3182 H 1 <0> 0.3867 22 H10 1.1743 3.4257 -1.9271 H 1 <0> 0.3847 23 H11 1.3864 5.4514 1.3788 H 1 <0> 0.3845 24 H12 -3.4189 3.0813 3.2462 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC00896169 24 24 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -2.1759 1.1040 1.2599 C.3 1 <0> 0.0851 2 C2 -0.7222 1.5809 1.2711 C.3 1 <0> 0.1076 3 H1 -0.2161 1.1844 2.1513 H 1 <0> 0.0972 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0854 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0838 6 C4 1.4239 1.6173 -0.0029 C.3 1 <0> 0.0883 7 H3 1.9180 1.3137 -0.9258 H 1 <0> 0.0672 8 C5 1.3916 3.1463 0.0843 C.3 1 <0> 0.0577 9 H4 0.8917 3.5508 -0.7957 H 1 <0> 0.0889 10 C6 0.6279 3.5618 1.3444 C.3 1 <0> 0.2325 11 H5 0.5648 4.6490 1.3893 H 1 <0> 0.0970 12 O1 -0.6894 3.0091 1.3054 O.3 1 <0> -0.3752 13 O2 1.3146 3.0762 2.4997 O.3 1 <0> -0.5538 14 O3 2.7276 3.6492 0.1480 O.3 1 <0> -0.5537 15 O4 2.1373 1.0896 1.1172 O.3 1 <0> -0.5397 16 O5 -0.7062 1.5604 -1.1478 O.3 1 <0> -0.5467 17 O6 -2.8054 1.4659 2.4907 O.3 1 <0> -0.5685 18 H6 -2.7053 1.5717 0.4297 H 1 <0> 0.0637 19 H7 -2.2020 0.0206 1.1432 H 1 <0> 0.0609 20 H8 0.8860 3.3030 3.3363 H 1 <0> 0.3817 21 H9 2.7828 4.6130 0.2049 H 1 <0> 0.3859 22 H10 3.0562 1.3854 1.1731 H 1 <0> 0.3905 23 H11 -0.3088 1.2854 -1.9854 H 1 <0> 0.3817 24 H12 -3.7314 1.1943 2.5535 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC03869782 27 26 0 0 0 SMALL USER_CHARGES (2,3,4,6-tetrahydroxy-5-oxo-hexoxy)phosphonic acid @ATOM 1 C1 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1054 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0826 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1030 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0507 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1085 6 C4 0.0259 -0.0175 2.5003 C.3 1 <0> 0.0571 7 H3 -0.9123 -0.3636 2.5073 H 1 <0> 0.1153 8 C5 0.7548 -0.5167 3.7212 C.2 1 <0> 0.3299 9 O1 1.4381 0.2402 4.3681 O.2 1 <0> -0.4315 10 C6 0.6309 -1.9605 4.1349 C.3 1 <0> 0.0292 11 O2 1.4081 -2.1870 5.3125 O.3 1 <0> -0.5599 12 O3 0.0066 1.4114 2.5082 O.3 1 <0> -0.5150 13 O4 0.7614 -1.9398 1.2337 O.3 1 <0> -0.5437 14 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5307 15 O6 -0.0359 -0.1233 -2.4115 O.3 1 <0> -0.7516 16 P1 0.4236 -0.4805 -3.9126 P.3 1 <0> 2.1339 17 O7 0.6392 -1.9402 -4.0283 O.2 1 <0> -1.1661 18 H4 1.7103 -0.0491 -1.3098 H 1 <0> 0.0337 19 H5 0.8116 -1.5829 -1.2198 H 1 <0> 0.0493 20 H6 -0.3282 -2.1723 4.3227 H 1 <0> 0.0705 21 H7 0.9939 -2.6012 3.3312 H 1 <0> 0.1035 22 H8 1.3752 -3.0975 5.6364 H 1 <0> 0.3817 23 H9 0.8845 1.8167 2.5020 H 1 <0> 0.3802 24 H10 -0.1165 -2.3450 1.2399 H 1 <0> 0.3802 25 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3655 26 O8 -0.7219 -0.0236 -4.9476 O.3 1 <0> -1.1799 27 O9 1.7940 0.2930 -4.2528 O.3 1 <0> -1.2015 @BOND 1 1 2 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 20 1 18 10 21 1 19 11 22 1 20 12 23 1 21 13 24 1 22 14 25 1 23 15 16 1 24 16 17 2 25 16 26 1 26 16 27 1 @MOLECULE ZINC16026413 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1520 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1052 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1325 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0945 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0876 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0650 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1433 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0630 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5956 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4138 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0649 12 C10 0.2425 -3.5844 -1.4338 C.2 1 <0> 0.5119 13 O1 0.6603 -2.9125 -2.3530 O.2 1 <0> -0.5380 14 N2 -0.6008 -4.6075 -1.6759 N.am 1 <0> -0.7001 15 C11 -1.0129 -4.9078 -3.0493 C.3 1 <0> 0.0767 16 H2 -1.1028 -3.9792 -3.6129 H 1 <0> 0.0819 17 C12 -2.3636 -5.6261 -3.0309 C.3 1 <0> -0.0928 18 C13 -3.4360 -4.6819 -2.4839 C.3 1 <0> -0.1395 19 C14 -4.7665 -5.3894 -2.4659 C.2 1 <0> 0.5147 20 O2 -4.8489 -6.5360 -2.8524 O.2 1 <0> -0.5391 21 N3 -5.8648 -4.7479 -2.0201 N.am 1 <0> -0.8630 22 C15 0.0181 -5.7931 -3.7008 C.2 1 <0> 0.4920 23 O3 0.9069 -6.2894 -3.0299 O.co2 1 <0> -0.6886 24 O4 -0.0368 -6.0130 -4.8988 O.co2 1 <0> -0.6975 25 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1182 26 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1204 27 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1157 28 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1175 29 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1703 30 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.0978 31 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.0921 32 H10 -0.9350 -5.1449 -0.9407 H 1 <0> 0.3890 33 H11 -2.6282 -5.9283 -4.0442 H 1 <0> 0.0866 34 H12 -2.2974 -6.5084 -2.3943 H 1 <0> 0.0689 35 H13 -3.1714 -4.3796 -1.4706 H 1 <0> 0.0909 36 H14 -3.5023 -3.7996 -3.1206 H 1 <0> 0.0929 37 H15 -5.7990 -3.8309 -1.7110 H 1 <0> 0.3995 38 H16 -6.7212 -5.2033 -2.0085 H 1 <0> 0.3962 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 29 1 17 9 10 1 18 11 12 1 19 11 30 1 20 11 31 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 32 1 25 15 16 1 26 15 17 1 27 15 22 1 28 17 18 1 29 17 33 1 30 17 34 1 31 18 19 1 32 18 35 1 33 18 36 1 34 19 20 2 35 19 21 am 36 21 37 1 37 21 38 1 38 22 23 2 39 22 24 1 @MOLECULE ZINC03869785 24 23 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanoic acid @ATOM 1 C1 2.0874 1.1006 3.7360 C.3 1 <0> 0.0456 2 C2 1.3102 1.5483 2.4965 C.3 1 <0> 0.0833 3 H1 1.2094 2.6337 2.5033 H 1 <0> 0.1016 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0526 5 H2 2.1644 0.0287 1.2309 H 1 <0> 0.0974 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0743 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.0893 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0359 9 H4 2.1405 0.0421 -1.2675 H 1 <0> 0.0935 10 C6 1.2742 1.5684 -2.4815 C.2 1 <0> 0.4387 11 O1 1.7512 2.3880 -3.2303 O.co2 1 <0> -0.6371 12 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5405 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5104 14 O4 3.3610 1.7129 1.2285 O.3 1 <0> -0.5345 15 O5 0.0128 0.9494 2.5057 O.3 1 <0> -0.5278 16 O6 1.4460 1.6059 4.9087 O.3 1 <0> -0.5663 17 H5 2.1117 0.0116 3.7758 H 1 <0> 0.0456 18 H6 3.1061 1.4851 3.6847 H 1 <0> 0.0616 19 H7 3.3240 2.6932 -1.2645 H 1 <0> 0.3660 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3646 21 H9 3.3479 2.6798 1.2338 H 1 <0> 0.3720 22 H10 0.0259 -0.0175 2.5003 H 1 <0> 0.3670 23 H11 1.8857 1.3603 5.7342 H 1 <0> 0.3748 24 O7 0.0624 1.0509 -2.7371 O.co2 1 <0> -0.7475 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 24 1 19 12 19 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC03869786 24 23 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanoic acid @ATOM 1 C1 2.1463 1.2117 3.7328 C.3 1 <0> 0.0489 2 C2 1.3102 1.5483 2.4965 C.3 1 <0> 0.0809 3 H1 0.3566 1.0230 2.5487 H 1 <0> 0.1163 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0506 5 H2 2.1644 0.0287 1.2309 H 1 <0> 0.1054 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0753 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.0971 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0358 9 H4 2.1405 0.0421 -1.2675 H 1 <0> 0.0940 10 C6 1.2742 1.5684 -2.4815 C.2 1 <0> 0.4390 11 O1 1.7512 2.3880 -3.2303 O.co2 1 <0> -0.6364 12 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5398 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5238 14 O4 3.3610 1.7129 1.2285 O.3 1 <0> -0.5349 15 O5 1.0759 2.9572 2.4491 O.3 1 <0> -0.5423 16 O6 1.3952 1.5099 4.9114 O.3 1 <0> -0.5666 17 H5 2.4001 0.1518 3.7223 H 1 <0> 0.0534 18 H6 3.0610 1.8045 3.7253 H 1 <0> 0.0541 19 H7 3.3240 2.6932 -1.2645 H 1 <0> 0.3659 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3684 21 H9 3.3479 2.6798 1.2338 H 1 <0> 0.3668 22 H10 1.8823 3.4887 2.4015 H 1 <0> 0.3647 23 H11 1.8647 1.3207 5.7354 H 1 <0> 0.3752 24 O7 0.0624 1.0509 -2.7371 O.co2 1 <0> -0.7480 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 24 1 19 12 19 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC03869787 24 23 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0482 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0821 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1091 4 C3 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0479 5 H2 -0.2039 -0.1096 2.4969 H 1 <0> 0.1161 6 C4 -0.6980 1.5602 3.7650 C.3 1 <0> 0.0726 7 H3 -1.7435 1.2571 3.8216 H 1 <0> 0.0967 8 C5 0.0489 1.0479 4.9981 C.3 1 <0> 0.0369 9 H4 1.0944 1.3509 4.9416 H 1 <0> 0.1014 10 C6 -0.5757 1.6279 6.2408 C.2 1 <0> 0.4392 11 O1 -1.1222 0.9022 7.0375 O.co2 1 <0> -0.6371 12 O2 -0.0317 -0.3781 5.0455 O.3 1 <0> -0.5537 13 O3 -0.6173 2.9862 3.7176 O.3 1 <0> -0.5081 14 O4 1.3335 1.2706 2.4884 O.3 1 <0> -0.5495 15 O5 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5264 16 O6 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5666 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0527 18 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0536 19 H7 -0.9350 -0.7194 5.0968 H 1 <0> 0.3695 20 H8 0.2860 3.3275 3.6664 H 1 <0> 0.3587 21 H9 1.5331 2.2168 2.4931 H 1 <0> 0.3666 22 H10 0.2576 3.3450 1.3680 H 1 <0> 0.3616 23 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3750 24 O7 -0.5251 2.9508 6.4627 O.co2 1 <0> -0.7468 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 24 1 19 12 19 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC33955138 57 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5347 3.6392 -2.2201 C.3 1 <0> -0.1540 2 C2 -0.1742 2.1942 -1.8695 C.3 1 <0> -0.1258 3 C3 0.2744 1.4592 -3.1341 C.3 1 <0> -0.1216 4 C4 0.6348 0.0142 -2.7834 C.3 1 <0> -0.1142 5 C5 1.0835 -0.7208 -4.0481 C.3 1 <0> -0.1019 6 C6 1.4385 -2.1441 -3.7027 C.2 1 <0> -0.1634 7 C7 0.9043 -3.1339 -4.3743 C.2 1 <0> -0.1484 8 C8 0.0629 -2.8507 -5.5921 C.3 1 <0> -0.0831 9 C9 0.5888 -3.6428 -6.7613 C.2 1 <0> -0.1594 10 C10 -0.2227 -4.3991 -7.4581 C.2 1 <0> -0.1443 11 C11 -1.7060 -4.3553 -7.1950 C.3 1 <0> -0.0829 12 C12 -2.4372 -4.0859 -8.4849 C.2 1 <0> -0.1640 13 C13 -3.4042 -4.8822 -8.8682 C.2 1 <0> -0.1394 14 C14 -3.9015 -5.9631 -7.9434 C.3 1 <0> -0.0834 15 C15 -5.3969 -5.8489 -7.7956 C.2 1 <0> -0.1711 16 C16 -6.1593 -6.8886 -8.0276 C.2 1 <0> -0.1330 17 C17 -5.5371 -8.2369 -8.2846 C.3 1 <0> -0.0891 18 C18 -6.1526 -9.2581 -7.3629 C.2 1 <0> -0.1771 19 C19 -6.7205 -10.3296 -7.8584 C.2 1 <0> -0.1374 20 C20 -6.9190 -10.4573 -9.3468 C.3 1 <0> -0.0823 21 C21 -6.1666 -11.6875 -9.8579 C.3 1 <0> -0.1782 22 C22 -6.3651 -11.8153 -11.3463 C.2 1 <0> 0.4879 23 O1 -7.0454 -10.9981 -11.9430 O.co2 1 <0> -0.6993 24 O2 -5.8454 -12.7358 -11.9539 O.co2 1 <0> -0.7081 25 H1 0.3376 4.1394 -2.6410 H 1 <0> 0.0529 26 H2 -1.3441 3.6449 -2.9501 H 1 <0> 0.0538 27 H3 -0.8543 4.1628 -1.3192 H 1 <0> 0.0527 28 H4 0.6352 2.1886 -1.1395 H 1 <0> 0.0599 29 H5 -1.0465 1.6941 -1.4486 H 1 <0> 0.0608 30 H6 -0.5350 1.4648 -3.8641 H 1 <0> 0.0616 31 H7 1.1467 1.9593 -3.5549 H 1 <0> 0.0608 32 H8 1.4443 0.0086 -2.0534 H 1 <0> 0.0606 33 H9 -0.2374 -0.4860 -2.3626 H 1 <0> 0.0622 34 H10 0.2740 -0.7152 -4.7781 H 1 <0> 0.0763 35 H11 1.9557 -0.2207 -4.4689 H 1 <0> 0.0675 36 H12 2.1333 -2.3481 -2.9014 H 1 <0> 0.1076 37 H13 1.0670 -4.1528 -4.0554 H 1 <0> 0.1087 38 H14 -0.9701 -3.1369 -5.3945 H 1 <0> 0.0841 39 H15 0.1070 -1.7867 -5.8248 H 1 <0> 0.0824 40 H16 1.6346 -3.5870 -7.0247 H 1 <0> 0.1081 41 H17 0.1712 -5.0541 -8.2211 H 1 <0> 0.1107 42 H18 -2.0309 -5.3120 -6.7861 H 1 <0> 0.0852 43 H19 -1.9249 -3.5616 -6.4806 H 1 <0> 0.0807 44 H20 -2.1640 -3.2363 -9.0932 H 1 <0> 0.1076 45 H21 -3.8449 -4.7640 -9.8471 H 1 <0> 0.1111 46 H22 -3.6509 -6.9396 -8.3578 H 1 <0> 0.0872 47 H23 -3.4303 -5.8510 -6.9669 H 1 <0> 0.0793 48 H24 -5.8400 -4.9099 -7.4984 H 1 <0> 0.1054 49 H25 -7.2338 -6.7795 -8.0346 H 1 <0> 0.1089 50 H26 -5.7151 -8.5278 -9.3198 H 1 <0> 0.0963 51 H27 -4.4639 -8.1826 -8.1018 H 1 <0> 0.0799 52 H28 -6.1255 -9.1065 -6.2939 H 1 <0> 0.1010 53 H29 -7.0464 -11.1214 -7.2002 H 1 <0> 0.1027 54 H30 -7.9818 -10.5654 -9.5636 H 1 <0> 0.0698 55 H31 -6.5360 -9.5652 -9.8423 H 1 <0> 0.0765 56 H32 -5.1038 -11.5794 -9.6411 H 1 <0> 0.0555 57 H33 -6.5496 -12.5796 -9.3624 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 1 36 14 46 1 37 14 47 1 38 15 16 2 39 15 48 1 40 16 17 1 41 16 49 1 42 17 18 1 43 17 50 1 44 17 51 1 45 18 19 2 46 18 52 1 47 19 20 1 48 19 53 1 49 20 21 1 50 20 54 1 51 20 55 1 52 21 22 1 53 21 56 1 54 21 57 1 55 22 23 2 56 22 24 1 @MOLECULE ZINC03869788 24 24 0 0 0 SMALL USER_CHARGES [2,3-dihydroxy-3-(3H-imidazol-4-yl)propoxy]phosphonic acid @ATOM 1 C1 -1.3749 2.7664 -1.3426 C.2 1 <0> -0.0266 2 C2 -0.7416 1.5850 -1.2129 C.2 1 <0> -0.0254 3 N1 -0.8922 0.9223 -2.4011 N.pl3 1 <0> -0.5582 4 H1 -0.5381 0.0138 -2.6229 H 1 <0> 0.4247 5 C3 -1.6083 1.7246 -3.2179 C.2 1 <0> 0.1740 6 N2 -1.8906 2.8271 -2.5793 N.2 1 <0> -0.4959 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1516 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1052 9 C5 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0803 10 H3 1.4079 2.7053 0.0031 H 1 <0> 0.1050 11 C6 2.1627 1.1086 1.2367 C.3 1 <0> 0.1064 12 O1 3.4644 1.6958 1.2876 O.3 1 <0> -0.7519 13 P1 4.5210 1.3855 2.4621 P.3 1 <0> 2.1336 14 O2 3.8986 1.6720 3.7740 O.2 1 <0> -1.1654 15 O3 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5433 16 O4 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5359 17 H4 -1.4517 3.5319 -0.5847 H 1 <0> 0.1676 18 H5 -1.8988 1.4925 -4.2319 H 1 <0> 0.2041 19 H6 1.6044 1.3845 2.1313 H 1 <0> 0.0521 20 H7 2.2552 0.0237 1.1863 H 1 <0> 0.0339 21 H8 2.1422 0.1915 -1.2503 H 1 <0> 0.3647 22 H9 -0.7322 2.5097 1.2555 H 1 <0> 0.3810 23 O5 4.9528 -0.1642 2.3999 O.3 1 <0> -1.2016 24 O6 5.8229 2.3134 2.2717 O.3 1 <0> -1.1798 @BOND 1 1 6 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 18 1 10 7 8 1 11 7 9 1 12 7 16 1 13 9 10 1 14 9 11 1 15 9 15 1 16 11 12 1 17 11 19 1 18 11 20 1 19 12 13 1 20 13 14 2 21 13 23 1 22 13 24 1 23 15 21 1 24 16 22 1 @MOLECULE ZINC03869789 24 24 0 0 0 SMALL USER_CHARGES [2,3-dihydroxy-3-(3H-imidazol-4-yl)propoxy]phosphonic acid @ATOM 1 C1 1.7956 0.0722 1.8135 C.2 1 <0> -0.0108 2 C2 0.7309 -0.5033 1.2229 C.2 1 <0> -0.0311 3 N1 0.4417 -1.6320 1.9412 N.pl3 1 <0> -0.5652 4 H1 -0.2950 -2.2818 1.7542 H 1 <0> 0.4250 5 C3 1.3371 -1.7042 2.9496 C.2 1 <0> 0.1736 6 N2 2.1416 -0.6799 2.8688 N.2 1 <0> -0.4966 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1490 8 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1131 9 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0795 10 H3 0.6556 -1.5845 -1.3079 H 1 <0> 0.1047 11 C6 0.0531 0.1104 -2.4933 C.3 1 <0> 0.1088 12 O1 0.6455 -0.4396 -3.6717 O.3 1 <0> -0.7526 13 P1 0.1885 -0.0243 -5.1586 P.3 1 <0> 2.1338 14 O2 0.2798 1.4450 -5.3104 O.2 1 <0> -1.1652 15 O3 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5404 16 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5379 17 H4 2.2836 0.9815 1.4949 H 1 <0> 0.1663 18 H5 1.3799 -2.4807 3.6990 H 1 <0> 0.2043 19 H6 -1.0126 -0.1179 -2.4819 H 1 <0> 0.0397 20 H7 0.1932 1.1914 -2.4868 H 1 <0> 0.0452 21 H8 2.2219 0.8558 -1.1639 H 1 <0> 0.3633 22 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3754 23 O5 1.1519 -0.7359 -6.2345 O.3 1 <0> -1.1799 24 O6 -1.3311 -0.4959 -5.4044 O.3 1 <0> -1.2020 @BOND 1 1 6 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 18 1 10 7 8 1 11 7 9 1 12 7 16 1 13 9 10 1 14 9 11 1 15 9 15 1 16 11 12 1 17 11 19 1 18 11 20 1 19 12 13 1 20 13 14 2 21 13 23 1 22 13 24 1 23 15 21 1 24 16 22 1 @MOLECULE ZINC03869794 22 22 0 0 0 SMALL USER_CHARGES 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-tetrahydrofuran-2-one @ATOM 1 C1 -1.6494 1.1050 3.5177 C.3 1 <0> 0.0438 2 C2 -0.7572 0.6145 2.3756 C.3 1 <0> 0.1193 3 H1 0.2688 0.5194 2.7312 H 1 <0> 0.1353 4 C3 -0.8062 1.6190 1.2226 C.3 1 <0> 0.0574 5 H2 -0.4124 2.5844 1.5406 H 1 <0> 0.1218 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0913 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1143 8 C5 -0.8288 1.6317 -1.1848 C.3 1 <0> 0.0109 9 H4 -0.9792 0.8511 -1.9305 H 1 <0> 0.1113 10 C6 -2.1542 2.0517 -0.5873 C.2 1 <0> 0.4614 11 O1 -3.0590 2.5689 -1.1985 O.2 1 <0> -0.4363 12 O2 -2.1743 1.7631 0.7218 O.3 1 <0> -0.3372 13 O3 -0.1658 2.7549 -1.7687 O.3 1 <0> -0.5255 14 O4 1.3164 1.6107 -0.0019 O.3 1 <0> -0.5328 15 O5 -1.2231 -0.6571 1.9197 O.3 1 <0> -0.5446 16 O6 -1.5137 0.2287 4.6382 O.3 1 <0> -0.5634 17 H5 -1.3496 2.1126 3.8059 H 1 <0> 0.0596 18 H6 -2.6884 1.1154 3.1883 H 1 <0> 0.0595 19 H7 -0.6332 3.1392 -2.5229 H 1 <0> 0.3940 20 H8 1.8406 1.3397 -0.7680 H 1 <0> 0.3950 21 H9 -2.1315 -0.6474 1.5881 H 1 <0> 0.3805 22 H10 -2.0524 0.4794 5.4011 H 1 <0> 0.3846 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC03869795 29 29 0 0 0 SMALL USER_CHARGES (5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 0.7051 2.3087 0.3477 C.3 1 <0> 0.1387 2 C2 0.4837 3.8189 0.2422 C.3 1 <0> 0.0977 3 H1 -0.1845 4.0309 -0.5926 H 1 <0> 0.1007 4 C3 1.8265 4.5170 0.0112 C.3 1 <0> 0.0699 5 H2 2.2525 4.1833 -0.9350 H 1 <0> 0.1148 6 C4 1.6046 6.0319 -0.0332 C.3 1 <0> 0.0538 7 H3 0.9619 6.2817 -0.8773 H 1 <0> 0.1187 8 C5 0.9345 6.4772 1.2703 C.3 1 <0> -0.0106 9 H4 0.7237 7.5456 1.2250 H 1 <0> 0.1495 10 C6 -0.3738 5.7034 1.4526 C.3 1 <0> 0.2426 11 H5 -1.0533 5.9402 0.6338 H 1 <0> 0.0950 12 O1 -0.1002 4.3008 1.4542 O.3 1 <0> -0.3638 13 O2 -0.9768 6.0727 2.6944 O.3 1 <0> -0.5564 14 O3 2.8623 6.6953 -0.1750 O.3 1 <0> -0.5527 15 O4 2.7215 4.1953 1.0777 O.3 1 <0> -0.5417 16 O5 -0.5580 1.6479 0.4470 O.3 1 <0> -0.7501 17 P1 -0.7037 0.0495 0.5736 P.3 1 <0> 2.1220 18 O6 0.0036 -0.6011 -0.5519 O.2 1 <0> -1.1592 19 H6 1.3004 2.0899 1.2342 H 1 <0> 0.0568 20 H7 1.2311 1.9558 -0.5393 H 1 <0> 0.0619 21 H8 -1.8117 5.6200 2.8762 H 1 <0> 0.4216 22 H9 2.6841 6.7325 2.3249 H 1 <0> 0.4240 23 H10 1.3687 6.3829 3.2806 H 1 <0> 0.4370 24 H11 2.7967 7.6595 -0.2101 H 1 <0> 0.3939 25 H12 3.5938 4.6046 0.9962 H 1 <0> 0.3902 26 N1 1.8339 6.1763 2.3982 N.4 1 <0> -0.6325 27 H13 2.0821 5.1803 2.3755 H 1 <0> 0.4418 28 O7 -0.0604 -0.4395 1.9662 O.3 1 <0> -1.1926 29 O8 -2.2623 -0.3522 0.5321 O.3 1 <0> -1.1709 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 26 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 21 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 28 1 26 17 29 1 27 22 26 1 28 23 26 1 29 26 27 1 @MOLECULE ZINC03869796 29 29 0 0 0 SMALL USER_CHARGES (5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -1.4942 3.3727 -2.5384 C.3 1 <0> 0.1397 2 C2 -0.7598 2.9835 -1.2539 C.3 1 <0> 0.0905 3 H1 0.2529 3.3860 -1.2780 H 1 <0> 0.0991 4 C3 -1.5071 3.5537 -0.0455 C.3 1 <0> 0.0912 5 H2 -2.5323 3.1834 -0.0433 H 1 <0> 0.0909 6 C4 -0.7997 3.1097 1.2385 C.3 1 <0> 0.0565 7 H3 -1.3583 3.4654 2.1043 H 1 <0> 0.0856 8 C5 -0.7297 1.5798 1.2672 C.3 1 <0> -0.0284 9 H4 -1.7392 1.1696 1.2961 H 1 <0> 0.1672 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2453 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1165 12 O1 -0.7043 1.5594 -1.1494 O.3 1 <0> -0.3386 13 O2 1.3278 1.5807 -0.0021 O.3 1 <0> -0.5821 14 O3 0.5226 3.6508 1.2675 O.3 1 <0> -0.5025 15 O4 -1.5150 4.9808 -0.1188 O.3 1 <0> -0.5197 16 O5 -0.7365 2.9399 -3.6701 O.3 1 <0> -0.7515 17 P1 -1.2122 3.1832 -5.1889 P.3 1 <0> 2.1250 18 O6 -2.5699 2.6247 -5.3760 O.2 1 <0> -1.1613 19 H6 -2.4749 2.8972 -2.5545 H 1 <0> 0.0416 20 H7 -1.6147 4.4554 -2.5743 H 1 <0> 0.0678 21 H8 1.8424 1.3066 -0.7736 H 1 <0> 0.4180 22 H9 0.0765 0.1380 2.4959 H 1 <0> 0.4412 23 H10 0.9288 1.5661 2.4868 H 1 <0> 0.4376 24 H11 1.0292 3.4093 2.0549 H 1 <0> 0.3592 25 H12 -1.9729 5.4099 0.6169 H 1 <0> 0.3773 26 N1 -0.0024 1.1534 2.4757 N.4 1 <0> -0.6336 27 H13 -0.5173 1.4660 3.3073 H 1 <0> 0.4362 28 O7 -1.2345 4.7631 -5.4977 O.3 1 <0> -1.1948 29 O8 -0.1885 2.4540 -6.1951 O.3 1 <0> -1.1739 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 26 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 21 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 28 1 26 17 29 1 27 22 26 1 28 23 26 1 29 26 27 1 @MOLECULE ZINC03869797 29 29 0 0 0 SMALL USER_CHARGES (5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 0.0352 1.4662 2.5084 C.3 1 <0> 0.1409 2 C2 -0.7364 1.9198 1.2675 C.3 1 <0> 0.0942 3 H1 -1.7450 1.5074 1.2955 H 1 <0> 0.0945 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0838 5 H2 1.0050 1.8030 0.0021 H 1 <0> 0.0692 6 C4 -0.7607 1.9334 -1.2291 C.3 1 <0> 0.0479 7 H3 -1.7668 1.5147 -1.2481 H 1 <0> 0.1190 8 C5 -0.8441 3.4619 -1.1691 C.3 1 <0> -0.0136 9 H4 -1.4200 3.8298 -2.0183 H 1 <0> 0.1552 10 C6 -1.5313 3.8782 0.1340 C.3 1 <0> 0.2434 11 H5 -2.5503 3.4914 0.1473 H 1 <0> 0.1006 12 O1 -0.8055 3.3469 1.2445 O.3 1 <0> -0.3662 13 O2 -1.5613 5.3041 0.2225 O.3 1 <0> -0.5569 14 O3 -0.0541 1.5379 -2.4065 O.3 1 <0> -0.5522 15 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5218 16 O5 -0.6957 1.8270 3.6821 O.3 1 <0> -0.7492 17 P1 -0.1778 1.5032 5.1717 P.3 1 <0> 2.1215 18 O6 1.1797 2.0637 5.3547 O.2 1 <0> -1.1594 19 H6 0.1657 0.3844 2.4798 H 1 <0> 0.0735 20 H7 1.0120 1.9496 2.5257 H 1 <0> 0.0440 21 H8 -1.9828 5.6396 1.0256 H 1 <0> 0.4232 22 H9 0.4828 5.0360 -1.1694 H 1 <0> 0.4445 23 H10 1.0842 3.6505 -0.4732 H 1 <0> 0.4417 24 H11 -0.4695 1.8271 -3.2304 H 1 <0> 0.3924 25 H12 0.4417 -0.3872 -0.7693 H 1 <0> 0.3891 26 N1 0.5180 4.0201 -1.2351 N.4 1 <0> -0.6316 27 H13 0.9476 3.7569 -2.1298 H 1 <0> 0.4354 28 O7 -1.1804 2.1643 6.2440 O.3 1 <0> -1.1708 29 O8 -0.1339 -0.0913 5.3900 O.3 1 <0> -1.1923 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 26 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 21 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 28 1 26 17 29 1 27 22 26 1 28 23 26 1 29 26 27 1 @MOLECULE ZINC03869798 29 29 0 0 0 SMALL USER_CHARGES (5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 2.2275 0.9605 3.5566 C.3 1 <0> 0.1380 2 C2 1.3796 1.4787 2.3932 C.3 1 <0> 0.0968 3 H1 0.3912 1.0208 2.4315 H 1 <0> 0.1029 4 C3 1.2421 2.9997 2.4995 C.3 1 <0> 0.0835 5 H2 0.7203 3.2547 3.4220 H 1 <0> 0.1012 6 C4 0.4431 3.5175 1.2996 C.3 1 <0> 0.0628 7 H3 0.3878 4.6054 1.3387 H 1 <0> 0.0854 8 C5 1.1451 3.0861 0.0083 C.3 1 <0> -0.0271 9 H4 2.1331 3.5438 -0.0396 H 1 <0> 0.1703 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2478 11 H5 1.8232 1.2524 -0.8986 H 1 <0> 0.1139 12 O1 2.0123 1.1441 1.1561 O.3 1 <0> -0.3342 13 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5861 14 O3 -0.8766 2.9703 1.3320 O.3 1 <0> -0.5119 15 O4 2.5395 3.5987 2.5036 O.3 1 <0> -0.5285 16 O5 2.2593 -0.4678 3.5237 O.3 1 <0> -0.7527 17 P1 3.0619 -1.3521 4.6035 P.3 1 <0> 2.1256 18 O6 2.6148 -0.9907 5.9673 O.2 1 <0> -1.1619 19 H6 3.2422 1.3486 3.4678 H 1 <0> 0.0545 20 H7 1.7927 1.2926 4.4993 H 1 <0> 0.0554 21 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4170 22 H9 0.7910 3.2353 -2.0143 H 1 <0> 0.4409 23 H10 -0.5921 3.1553 -1.0943 H 1 <0> 0.4358 24 H11 -1.4371 3.2512 0.5958 H 1 <0> 0.3656 25 H12 2.5271 4.5637 2.5646 H 1 <0> 0.3734 26 N1 0.3503 3.5382 -1.1473 N.4 1 <0> -0.6350 27 H13 0.2963 4.5635 -1.1394 H 1 <0> 0.4353 28 O7 2.7722 -2.9138 4.3399 O.3 1 <0> -1.1741 29 O8 4.6403 -1.0679 4.4632 O.3 1 <0> -1.1948 @BOND 1 1 2 1 2 1 16 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 26 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 21 1 21 14 24 1 22 15 25 1 23 16 17 1 24 17 18 2 25 17 28 1 26 17 29 1 27 22 26 1 28 23 26 1 29 26 27 1 @MOLECULE ZINC03869799 22 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.7956 -0.5028 1.2136 C.3 1 <0> 0.1172 2 H1 0.2939 -0.1935 2.1305 H 1 <0> 0.0791 3 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1050 4 H2 -1.0188 -0.3825 0.0532 H 1 <0> 0.0740 5 C3 -0.0187 1.5267 0.0104 C.3 1 <0> 0.0273 6 H3 -0.5286 1.8784 0.9073 H 1 <0> 0.0646 7 O1 1.3225 2.0200 0.0003 O.3 1 <0> -0.3627 8 C4 2.0981 1.6247 1.1335 C.3 1 <0> 0.2298 9 H4 1.6161 1.9777 2.0452 H 1 <0> 0.0472 10 C5 2.2039 0.0979 1.1702 C.3 1 <0> 0.0651 11 H5 2.7582 -0.2085 2.0574 H 1 <0> 0.0584 12 O2 2.8834 -0.3620 0.0002 O.3 1 <0> -0.5123 13 O3 3.4066 2.1909 1.0363 O.3 1 <0> -0.5491 14 C6 -0.7471 2.0261 -1.2106 C.2 1 <0> 0.4728 15 O4 -0.1531 2.6573 -2.0524 O.co2 1 <0> -0.6036 16 O5 0.6232 -0.4666 -1.1989 O.3 1 <0> -0.5266 17 O6 0.8826 -1.9286 1.1740 O.3 1 <0> -0.5358 18 H6 3.7833 -0.0202 -0.0920 H 1 <0> 0.3699 19 H7 3.4158 3.1574 1.0084 H 1 <0> 0.3891 20 H8 0.1752 -0.1834 -2.0077 H 1 <0> 0.3753 21 H9 1.3730 -2.3134 1.9133 H 1 <0> 0.3687 22 O7 -2.0559 1.7699 -1.3630 O.co2 1 <0> -0.7533 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 5 1 7 3 16 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 18 1 18 13 19 1 19 14 15 2 20 14 22 1 21 16 20 1 22 17 21 1 @MOLECULE ZINC03869801 22 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid @ATOM 1 C1 0.7758 5.1480 1.3488 C.3 1 <0> 0.1171 2 H1 0.4180 5.5255 2.3067 H 1 <0> 0.0775 3 C2 0.6578 3.6210 1.3234 C.3 1 <0> 0.1107 4 H2 1.2137 3.1978 2.1600 H 1 <0> 0.0760 5 C3 1.2350 3.0943 0.0069 C.3 1 <0> 0.0307 6 H3 0.6524 3.4848 -0.8275 H 1 <0> 0.0743 7 O1 2.5935 3.5191 -0.1199 O.3 1 <0> -0.3713 8 C4 2.7608 4.9380 -0.1497 C.3 1 <0> 0.2311 9 H4 2.1984 5.3530 -0.9861 H 1 <0> 0.0581 10 C5 2.2449 5.5388 1.1605 C.3 1 <0> 0.0643 11 H5 2.3309 6.6248 1.1220 H 1 <0> 0.0696 12 O2 3.0166 5.0359 2.2530 O.3 1 <0> -0.5448 13 O3 4.1463 5.2514 -0.3046 O.3 1 <0> -0.5533 14 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4714 15 O4 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6080 16 O5 -0.7175 3.2466 1.4256 O.3 1 <0> -0.5604 17 O6 -0.0082 5.7058 0.2923 O.3 1 <0> -0.5390 18 H6 3.9588 5.2468 2.1990 H 1 <0> 0.3865 19 H7 4.5405 4.9014 -1.1153 H 1 <0> 0.3904 20 H8 -0.8672 2.2914 1.4109 H 1 <0> 0.3981 21 H9 0.0203 6.6714 0.2489 H 1 <0> 0.3707 22 O7 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7496 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 5 1 7 3 16 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 18 1 18 13 19 1 19 14 15 2 20 14 22 1 21 16 20 1 22 17 21 1 @MOLECULE ZINC00165667 16 16 0 0 0 SMALL USER_CHARGES 2-amino-5-fluoro-benzoic acid @ATOM 1 C1 -1.2404 1.7875 0.0147 C.ar 1 <0> -0.1071 2 C2 -0.0581 1.0757 0.0249 C.ar 1 <0> -0.1935 3 C3 1.1584 1.7459 0.0202 C.ar 1 <0> 0.2376 4 C4 1.1790 3.1497 0.0109 C.ar 1 <0> -0.1679 5 C5 -0.0262 3.8579 0.0064 C.ar 1 <0> -0.0639 6 C6 -1.2248 3.1751 0.0112 C.ar 1 <0> 0.0110 7 F1 -2.3890 3.8605 0.0069 F 1 <0> -0.1556 8 C7 2.4628 3.8718 0.0063 C.2 1 <0> 0.4997 9 O1 3.5056 3.2567 -0.0982 O.co2 1 <0> -0.6320 10 N1 2.3495 1.0302 0.0243 N.pl3 1 <0> -0.8618 11 H1 -2.1835 1.2614 0.0139 H 1 <0> 0.1242 12 H2 -0.0789 -0.0040 0.0321 H 1 <0> 0.1227 13 H3 -0.0189 4.9378 -0.0012 H 1 <0> 0.1396 14 H4 2.3724 0.1246 -0.3225 H 1 <0> 0.3830 15 H5 3.1581 1.4363 0.3739 H 1 <0> 0.4152 16 O2 2.4809 5.2148 0.1179 O.co2 1 <0> -0.7512 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 8 9 2 14 8 16 1 15 10 14 1 16 10 15 1 @MOLECULE ZINC00157462 18 18 0 0 0 SMALL USER_CHARGES (4-nitrophenyl)methanol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0980 2 C2 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0564 3 C3 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0399 4 C4 2.3773 1.4107 -0.0145 C.ar 1 <0> -0.0565 5 C5 2.3960 0.0285 -0.0212 C.ar 1 <0> -0.0981 6 C6 1.2084 -0.6789 -0.0132 C.ar 1 <0> -0.0422 7 C7 1.2289 -2.1857 -0.0205 C.3 1 <0> 0.1090 8 O1 1.2219 -2.6557 -1.3700 O.3 1 <0> -0.5651 9 N1 1.1509 3.5656 0.0098 N.pl3 1 <0> 0.0255 10 O2 0.0879 4.1601 0.0228 O.2 1 <0> -0.1560 11 O3 2.1973 4.1889 0.0031 O.3 1 <0> -0.1559 12 H1 -0.9258 -0.5567 0.0083 H 1 <0> 0.1494 13 H2 -0.9592 1.9054 0.0170 H 1 <0> 0.1569 14 H3 3.3051 1.9634 -0.0201 H 1 <0> 0.1569 15 H4 3.3385 -0.4987 -0.0324 H 1 <0> 0.1494 16 H5 2.1288 -2.5393 0.4828 H 1 <0> 0.0658 17 H6 0.3491 -2.5635 0.5004 H 1 <0> 0.0658 18 H7 1.2342 -3.6192 -1.4510 H 1 <0> 0.3893 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 18 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC08552145 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0503 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0817 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1217 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0351 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1407 6 C4 -1.4200 -2.0355 0.0072 C.2 1 <0> 0.3331 7 O1 -1.7276 -2.5513 -1.0405 O.2 1 <0> -0.4132 8 C5 -1.0296 -2.8931 1.1833 C.3 1 <0> 0.0261 9 O2 -1.1009 -4.2712 0.8124 O.3 1 <0> -0.5534 10 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5358 11 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5433 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5651 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0591 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0605 15 H5 -0.0112 -2.6508 1.4874 H 1 <0> 0.0854 16 H6 -1.7111 -2.7043 2.0128 H 1 <0> 0.0844 17 H7 -0.8621 -4.8825 1.5226 H 1 <0> 0.3882 18 H8 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3839 19 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3759 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3845 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 15 1 15 8 16 1 16 9 17 1 17 10 18 1 18 11 19 1 19 12 20 1 @MOLECULE ZINC03869810 29 28 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexoxyphosphonic acid @ATOM 1 C1 2.0874 1.1006 3.7360 C.3 1 <0> 0.0455 2 C2 1.3102 1.5483 2.4965 C.3 1 <0> 0.0832 3 H1 1.2094 2.6337 2.5033 H 1 <0> 0.1027 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0560 5 H2 2.1644 0.0287 1.2309 H 1 <0> 0.1003 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0539 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.0992 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0785 9 H4 2.1405 0.0421 -1.2675 H 1 <0> 0.0973 10 C6 1.2625 1.5752 -2.5002 C.3 1 <0> 0.1059 11 O1 1.9039 1.0698 -3.6729 O.3 1 <0> -0.7531 12 P1 1.3557 1.3477 -5.1610 P.3 1 <0> 2.1349 13 O2 1.2209 2.8063 -5.3727 O.2 1 <0> -1.1673 14 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5332 15 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5294 16 O5 3.3610 1.7129 1.2285 O.3 1 <0> -0.5316 17 O6 0.0128 0.9494 2.5057 O.3 1 <0> -0.5291 18 O7 1.4460 1.6059 4.9087 O.3 1 <0> -0.5668 19 H5 2.1117 0.0116 3.7758 H 1 <0> 0.0462 20 H6 3.1061 1.4851 3.6847 H 1 <0> 0.0625 21 H7 0.2439 1.1907 -2.4488 H 1 <0> 0.0474 22 H8 1.2382 2.6642 -2.5400 H 1 <0> 0.0325 23 H9 3.3240 2.6932 -1.2645 H 1 <0> 0.3621 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3711 25 H11 3.3479 2.6798 1.2338 H 1 <0> 0.3726 26 H12 0.0259 -0.0175 2.5003 H 1 <0> 0.3676 27 H13 1.8857 1.3603 5.7342 H 1 <0> 0.3739 28 O8 2.3905 0.7427 -6.2358 O.3 1 <0> -1.1809 29 O9 -0.0807 0.6439 -5.3438 O.3 1 <0> -1.2020 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 12 13 2 22 12 28 1 23 12 29 1 24 14 23 1 25 15 24 1 26 16 25 1 27 17 26 1 28 18 27 1 @MOLECULE ZINC03869811 29 28 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexoxyphosphonic acid @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> 0.0487 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0809 3 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1163 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0541 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1082 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0542 7 H3 2.1405 0.0421 -1.2675 H 1 <0> 0.1067 8 C5 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0789 9 H4 1.1617 2.6605 -2.4934 H 1 <0> 0.0974 10 C6 2.0159 1.1408 -3.7590 C.3 1 <0> 0.1056 11 O1 1.3522 1.6587 -4.9138 O.3 1 <0> -0.7530 12 P1 1.8719 1.3968 -6.4149 P.3 1 <0> 2.1348 13 O2 3.2817 1.8319 -6.5319 O.2 1 <0> -1.1668 14 O3 -0.0349 0.9762 -2.4910 O.3 1 <0> -0.5326 15 O4 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5420 16 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5320 17 O6 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5431 18 O7 2.0247 1.1264 3.6540 O.3 1 <0> -0.5671 19 H5 0.9974 2.4972 2.4989 H 1 <0> 0.0540 20 H6 0.3365 0.8445 2.4968 H 1 <0> 0.0549 21 H7 3.0353 1.5249 -3.7230 H 1 <0> 0.0479 22 H8 2.0393 0.0523 -3.8110 H 1 <0> 0.0323 23 H9 -0.0218 0.0093 -2.4963 H 1 <0> 0.3627 24 H10 3.3240 2.6932 -1.2645 H 1 <0> 0.3744 25 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3676 26 H12 1.4895 -0.8253 1.1328 H 1 <0> 0.3659 27 H13 1.5711 1.3068 4.4888 H 1 <0> 0.3743 28 O8 1.7650 -0.1735 -6.7536 O.3 1 <0> -1.2023 29 O9 0.9649 2.2321 -7.4502 O.3 1 <0> -1.1810 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 12 13 2 22 12 28 1 23 12 29 1 24 14 23 1 25 15 24 1 26 16 25 1 27 17 26 1 28 18 27 1 @MOLECULE ZINC04963987 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3929 0.0097 C.ar 1 <0> -0.0707 2 C2 1.1675 2.0983 0.0022 C.ar 1 <0> -0.1297 3 C3 2.3803 1.4240 -0.0135 C.ar 1 <0> 0.1090 4 C4 2.4067 0.0300 -0.0212 C.ar 1 <0> 0.0795 5 C5 1.2240 -0.6832 -0.0138 C.ar 1 <0> -0.0923 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0628 7 C7 -1.2642 -0.7606 0.0105 C.2 1 <0> 0.2028 8 C8 -2.4374 -0.0724 0.0203 C.2 1 <0> -0.3026 9 C9 -3.6620 -0.7813 0.0286 C.2 1 <0> 0.4247 10 O1 -4.7331 -0.1964 0.0371 O.2 1 <0> -0.4532 11 C10 -3.5935 -2.2524 0.0260 C.ar 1 <0> -0.2742 12 C11 -4.7554 -3.0344 0.0332 C.ar 1 <0> 0.2270 13 C12 -4.6484 -4.4128 0.0300 C.ar 1 <0> -0.2174 14 C13 -3.3955 -5.0163 0.0203 C.ar 1 <0> 0.2505 15 C14 -2.2415 -4.2483 0.0131 C.ar 1 <0> -0.1545 16 C15 -2.3286 -2.8648 0.0157 C.ar 1 <0> 0.1934 17 O2 -1.2147 -2.1022 0.0028 O.3 1 <0> -0.2218 18 C16 -0.8914 -4.9178 0.0031 C.3 1 <0> 0.1555 19 H1 -0.1229 -4.1904 0.2645 H 1 <0> 0.0821 20 C17 -0.6099 -5.4783 -1.3935 C.3 1 <0> 0.1062 21 H2 -0.5734 -4.6608 -2.1135 H 1 <0> 0.0696 22 C18 0.7363 -6.2091 -1.3800 C.3 1 <0> 0.0371 23 H3 1.5329 -5.5016 -1.1498 H 1 <0> 0.0722 24 C19 0.6992 -7.3049 -0.3104 C.3 1 <0> 0.0557 25 H4 1.6720 -7.7938 -0.2559 H 1 <0> 0.0647 26 C20 0.3671 -6.6739 1.0443 C.3 1 <0> 0.1008 27 H5 1.1522 -5.9696 1.3194 H 1 <0> 0.0743 28 O3 -0.8813 -5.9844 0.9541 O.3 1 <0> -0.3193 29 C21 0.2694 -7.7698 2.1074 C.3 1 <0> 0.0908 30 O4 0.0751 -7.1724 3.3909 O.3 1 <0> -0.5679 31 O5 -0.3010 -8.2681 -0.6480 O.3 1 <0> -0.5245 32 O6 0.9741 -6.7966 -2.6608 O.3 1 <0> -0.5583 33 O7 -1.6465 -6.3912 -1.7596 O.3 1 <0> -0.5400 34 O8 -3.3016 -6.3705 0.0182 O.3 1 <0> -0.4594 35 O9 -5.9771 -2.4436 0.0436 O.3 1 <0> -0.4726 36 O10 3.5971 -0.6274 -0.0366 O.3 1 <0> -0.4837 37 O11 3.5446 2.1239 -0.0217 O.3 1 <0> -0.4848 38 H6 -0.9593 1.9201 0.0260 H 1 <0> 0.1456 39 H7 1.1515 3.1781 0.0081 H 1 <0> 0.1469 40 H8 1.2430 -1.7630 -0.0205 H 1 <0> 0.1429 41 H9 -2.4342 1.0076 0.0222 H 1 <0> 0.1644 42 H10 -5.5400 -5.0224 0.0355 H 1 <0> 0.1501 43 H11 -0.5729 -8.4231 1.8794 H 1 <0> 0.0691 44 H12 1.1902 -8.3531 2.1137 H 1 <0> 0.0569 45 H13 0.0042 -7.8097 4.1147 H 1 <0> 0.3824 46 H14 -0.1553 -8.7048 -1.4984 H 1 <0> 0.3743 47 H15 1.8112 -7.2766 -2.7240 H 1 <0> 0.3861 48 H16 -1.5323 -6.7855 -2.6351 H 1 <0> 0.3824 49 H17 -3.2809 -6.7620 -0.8658 H 1 <0> 0.4041 50 H18 -6.3379 -2.2705 -0.8367 H 1 <0> 0.4025 51 H19 3.9502 -0.8223 0.8423 H 1 <0> 0.3915 52 H20 3.8907 2.3221 0.8592 H 1 <0> 0.3947 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 43 1 47 29 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC38665037 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1073 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0499 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1853 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0894 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0937 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1478 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0404 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0563 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0455 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0610 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5017 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5189 13 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.7035 14 P1 2.1015 3.9105 3.6711 P.3 1 <0> 2.1495 15 O4 1.5224 3.4689 5.0582 O.2 1 <0> -1.1973 16 O5 3.6528 3.6925 3.6594 O.3 1 <0> -1.1985 17 O6 1.7853 5.4262 3.4318 O.3 1 <0> -1.1815 18 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5010 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7523 20 P2 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1438 21 O9 -3.2594 3.0327 2.5088 O.2 1 <0> -1.1794 22 O10 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.1918 23 O11 -4.6570 1.1806 1.4309 O.3 1 <0> -1.1947 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5069 25 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0296 26 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0286 27 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3644 28 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3404 29 H9 -0.2424 1.2490 4.5078 H 1 <0> 0.3576 30 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3372 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 29 1 26 19 20 1 27 20 21 2 28 20 22 1 29 20 23 1 30 24 30 1 @MOLECULE ZINC04692468 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3730 0.0096 C.ar 1 <0> -0.1863 2 C2 1.1710 2.0910 0.0021 C.ar 1 <0> -0.0741 3 C3 2.3854 1.4405 -0.0135 C.ar 1 <0> -0.1925 4 C4 2.4262 0.0499 -0.0213 C.ar 1 <0> 0.2099 5 C5 1.2239 -0.6761 -0.0133 C.ar 1 <0> -0.1940 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0356 7 C7 1.2886 -2.1495 -0.0219 C.2 1 <0> 0.4087 8 C8 2.5585 -2.7538 -0.0378 C.2 1 <0> -0.4951 9 C9 3.6807 -1.9832 -0.0448 C.2 1 <0> 0.4829 10 O1 4.8877 -2.5895 -0.0601 O.3 1 <0> -0.7073 11 N1 3.6289 -0.6255 -0.0374 N.pl3 1 <0> -0.6361 12 H1 4.4565 -0.1196 -0.0428 H 1 <0> 0.3969 13 O2 0.2709 -2.8241 -0.0151 O.2 1 <0> -0.5795 14 H2 -0.9608 1.8970 0.0260 H 1 <0> 0.1171 15 H3 1.1429 3.1707 0.0082 H 1 <0> 0.1184 16 H4 3.3037 2.0089 -0.0199 H 1 <0> 0.1213 17 H5 -0.9238 -0.5600 0.0075 H 1 <0> 0.1284 18 H6 2.6434 -3.8304 -0.0442 H 1 <0> 0.1170 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 1 14 7 13 2 15 8 9 2 16 8 18 1 17 9 10 1 18 9 11 1 19 11 12 1 @MOLECULE ZINC00028147 14 14 0 0 0 SMALL USER_CHARGES 4,5-dichlorobenzene-1,2-diol @ATOM 1 C1 1.1676 2.4385 0.0040 C.ar 1 <0> -0.1111 2 C2 1.1501 3.8240 0.0112 C.ar 1 <0> 0.1006 3 C3 -0.0647 4.5020 0.0259 C.ar 1 <0> 0.1006 4 C4 -1.2531 3.7896 0.0335 C.ar 1 <0> -0.1110 5 C5 -1.2305 2.4065 0.0209 C.ar 1 <0> -0.0256 6 C6 -0.0215 1.7317 0.0116 C.ar 1 <0> -0.0255 7 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0355 8 Cl2 -2.7203 1.5154 0.0237 Cl 1 <0> -0.0355 9 O1 -0.0857 5.8620 0.0334 O.3 1 <0> -0.4790 10 O2 2.3187 4.5200 0.0042 O.3 1 <0> -0.4789 11 H1 2.1096 1.9104 -0.0071 H 1 <0> 0.1553 12 H2 -2.1971 4.3141 0.0449 H 1 <0> 0.1553 13 H3 -0.0999 6.2600 -0.8477 H 1 <0> 0.3951 14 H4 2.6486 4.7257 -0.8812 H 1 <0> 0.3951 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 13 1 14 10 14 1 @MOLECULE ZINC03869812 29 28 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexoxyphosphonic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0457 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0837 3 H1 0.5164 3.3969 -0.8265 H 1 <0> 0.1114 4 C3 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0545 5 H2 3.1558 3.4149 0.7064 H 1 <0> 0.1139 6 C4 2.3858 5.2500 -0.1183 C.3 1 <0> 0.0518 7 H3 2.0115 5.5741 0.8528 H 1 <0> 0.1130 8 C5 3.7507 5.8906 -0.3784 C.3 1 <0> 0.0798 9 H4 4.1251 5.5665 -1.3494 H 1 <0> 0.1051 10 C6 3.6092 7.4140 -0.3688 C.3 1 <0> 0.1057 11 O1 4.8576 8.0106 -0.7263 O.3 1 <0> -0.7528 12 P1 5.0741 9.6034 -0.8173 P.3 1 <0> 2.1347 13 O2 4.0716 10.1858 -1.7371 O.2 1 <0> -1.1665 14 O3 4.6669 5.4909 0.6429 O.3 1 <0> -0.5457 15 O4 1.4697 5.6497 -1.1395 O.3 1 <0> -0.5420 16 O5 3.1266 3.3116 -1.3569 O.3 1 <0> -0.5452 17 O6 0.5456 3.5002 1.2368 O.3 1 <0> -0.5416 18 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5664 19 H5 1.8401 1.2428 0.8812 H 1 <0> 0.0471 20 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.0631 21 H7 2.8452 7.7125 -1.0866 H 1 <0> 0.0486 22 H8 3.3203 7.7459 0.6284 H 1 <0> 0.0328 23 H9 4.3970 5.7468 1.5355 H 1 <0> 0.3665 24 H10 1.7395 5.3938 -2.0321 H 1 <0> 0.3694 25 H11 2.6203 3.5560 -2.1436 H 1 <0> 0.3720 26 H12 1.0519 3.2558 2.0235 H 1 <0> 0.3705 27 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3743 28 O8 4.9014 10.2529 0.6457 O.3 1 <0> -1.2023 29 O9 6.5540 9.9130 -1.3706 O.3 1 <0> -1.1807 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 12 13 2 22 12 28 1 23 12 29 1 24 14 23 1 25 15 24 1 26 16 25 1 27 17 26 1 28 18 27 1 @MOLECULE ZINC03869813 34 36 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -2.1458 -3.9044 -0.5639 C.ar 1 <0> 0.3334 2 N1 -3.3056 -4.0084 0.0594 N.ar 1 <0> -0.5535 3 C2 -3.7821 -3.0113 0.7973 C.ar 1 <0> 0.4477 4 C3 -3.0221 -1.8337 0.9028 C.ar 1 <0> -0.0932 5 C4 -1.7952 -1.7729 0.2212 C.ar 1 <0> 0.2903 6 N2 -1.4004 -2.8219 -0.4934 N.ar 1 <0> -0.5333 7 N3 -1.2722 -0.5341 0.4934 N.pl3 1 <0> -0.4621 8 C5 -2.1531 0.1109 1.3096 C.2 1 <0> 0.3036 9 N4 -3.1818 -0.6511 1.5438 N.2 1 <0> -0.4809 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2934 11 H1 0.2045 -0.3753 -1.0026 H 1 <0> 0.1093 12 C7 1.1520 -0.3885 0.9592 C.3 1 <0> -0.1913 13 C8 2.0729 0.8522 0.9571 C.3 1 <0> 0.0793 14 H2 3.0622 0.5929 0.5803 H 1 <0> 0.0823 15 C9 1.3704 1.8394 -0.0011 C.3 1 <0> 0.0860 16 H3 1.7827 1.7510 -1.0063 H 1 <0> 0.0951 17 O1 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3403 18 C10 1.5159 3.2737 0.5112 C.3 1 <0> 0.1473 19 O2 0.8971 4.1738 -0.4102 O.3 1 <0> -0.7578 20 P1 0.8603 5.7680 -0.1882 P.3 1 <0> 2.1348 21 O3 0.2620 6.0686 1.1316 O.2 1 <0> -1.1642 22 O4 2.1683 1.4072 2.2705 O.3 1 <0> -0.5370 23 N5 -4.9986 -3.1294 1.4463 N.pl3 1 <0> -0.7534 24 H4 -1.7958 -4.7390 -1.1533 H 1 <0> 0.2050 25 H5 -2.0184 1.1082 1.7017 H 1 <0> 0.2331 26 H6 0.7676 -0.5771 1.9616 H 1 <0> 0.0903 27 H7 1.6846 -1.2626 0.5847 H 1 <0> 0.0932 28 H8 1.0342 3.3624 1.4849 H 1 <0> 0.0552 29 H9 2.5735 3.5204 0.6052 H 1 <0> 0.0542 30 H10 2.5484 0.8054 2.9251 H 1 <0> 0.3713 31 H11 -5.7211 -3.2894 0.7737 H 1 <0> 0.3625 32 H12 -5.3359 -2.3945 1.9821 H 1 <0> 0.3820 33 O5 2.3596 6.3522 -0.2434 O.3 1 <0> -1.2019 34 O6 -0.0248 6.4509 -1.3468 O.3 1 <0> -1.1803 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 26 1 20 12 27 1 21 13 14 1 22 13 15 1 23 13 22 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 28 1 29 18 29 1 30 19 20 1 31 20 21 2 32 20 33 1 33 20 34 1 34 22 30 1 35 23 31 1 36 23 32 1 @MOLECULE ZINC04556852 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1299 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0409 3 C3 0.0061 -0.6954 -1.1674 C.2 1 <0> -0.2659 4 C4 0.0259 -2.1051 -1.1488 C.2 1 <0> 0.5122 5 O1 0.0297 -2.7124 -2.2045 O.2 1 <0> -0.4636 6 O2 0.0411 -2.7950 0.0025 O.3 1 <0> -0.2707 7 C5 0.0380 -2.1693 1.1991 C.ar 1 <0> 0.1875 8 C6 0.0243 -0.7629 1.2543 C.ar 1 <0> -0.1877 9 C7 0.0261 -0.1105 2.4922 C.ar 1 <0> -0.0149 10 C8 0.0465 -0.8421 3.6444 C.ar 1 <0> -0.2036 11 C9 0.0655 -2.2344 3.5961 C.ar 1 <0> 0.1875 12 C10 0.0533 -2.8969 2.3791 C.ar 1 <0> -0.1699 13 O3 0.0862 -2.9478 4.7507 O.3 1 <0> -0.2859 14 C11 0.0871 -2.2057 5.9719 C.3 1 <0> 0.2229 15 H1 0.8633 -1.4416 5.9323 H 1 <0> 0.0739 16 C12 0.3612 -3.1517 7.1440 C.3 1 <0> 0.0660 17 H2 1.3509 -3.5943 7.0311 H 1 <0> 0.0751 18 C13 0.3009 -2.3599 8.4539 C.3 1 <0> 0.0797 19 H3 1.0860 -1.6038 8.4593 H 1 <0> 0.0810 20 C14 -1.0669 -1.6793 8.5638 C.3 1 <0> 0.0894 21 H4 -1.0986 -1.0689 9.4663 H 1 <0> 0.0767 22 C15 -1.2859 -0.7902 7.3369 C.3 1 <0> 0.1122 23 H5 -0.5277 -0.0074 7.3153 H 1 <0> 0.0820 24 O4 -1.1863 -1.5826 6.1519 O.3 1 <0> -0.3617 25 C16 -2.6751 -0.1532 7.4098 C.3 1 <0> 0.0892 26 O5 -2.8351 0.7657 6.3272 O.3 1 <0> -0.5692 27 O6 -2.0916 -2.6735 8.6236 O.3 1 <0> -0.5284 28 O7 0.4850 -3.2480 9.5582 O.3 1 <0> -0.5451 29 O8 -0.6249 -4.1857 7.1638 O.3 1 <0> -0.5203 30 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0919 31 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0853 32 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0816 33 H9 -0.0061 -0.1665 -2.1090 H 1 <0> 0.1634 34 H10 0.0118 0.9686 2.5359 H 1 <0> 0.1448 35 H11 0.0483 -0.3384 4.5997 H 1 <0> 0.1411 36 H12 0.0678 -3.9764 2.3498 H 1 <0> 0.1536 37 H13 -3.4355 -0.9311 7.3415 H 1 <0> 0.0707 38 H14 -2.7822 0.3776 8.3558 H 1 <0> 0.0657 39 H15 -3.6949 1.2079 6.3105 H 1 <0> 0.3853 40 H16 -2.0118 -3.2758 9.3759 H 1 <0> 0.3863 41 H17 1.3300 -3.7181 9.5482 H 1 <0> 0.3880 42 H18 -0.6456 -4.7249 6.3614 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 9 34 1 17 10 11 ar 18 10 35 1 19 11 12 ar 20 11 13 1 21 12 36 1 22 13 14 1 23 14 15 1 24 14 24 1 25 14 16 1 26 16 17 1 27 16 18 1 28 16 29 1 29 18 19 1 30 18 20 1 31 18 28 1 32 20 21 1 33 20 22 1 34 20 27 1 35 22 23 1 36 22 24 1 37 22 25 1 38 25 26 1 39 25 37 1 40 25 38 1 41 26 39 1 42 27 40 1 43 28 41 1 44 29 42 1 @MOLECULE ZINC00291743 25 25 0 0 0 SMALL USER_CHARGES (2R)-2-benzylbutanedioic acid @ATOM 1 C1 1.1598 0.8162 4.3812 C.ar 1 <0> -0.1430 2 C2 0.7375 2.0003 3.8061 C.ar 1 <0> -0.1218 3 C3 -0.0979 1.9745 2.7051 C.ar 1 <0> -0.0971 4 C4 -0.5153 0.7648 2.1823 C.ar 1 <0> -0.0468 5 C5 -0.0887 -0.4192 2.7541 C.ar 1 <0> -0.1196 6 C6 0.7467 -0.3935 3.8551 C.ar 1 <0> -0.1280 7 C7 -1.4310 0.7369 0.9858 C.3 1 <0> -0.0692 8 C8 -2.8807 0.6027 1.4561 C.3 1 <0> -0.1079 9 H1 -2.9725 -0.2666 2.1072 H 1 <0> 0.0640 10 C9 -3.7966 0.4301 0.2427 C.3 1 <0> -0.1374 11 C10 -5.2066 0.1754 0.7098 C.2 1 <0> 0.4575 12 O1 -5.4536 0.1360 1.8919 O.co2 1 <0> -0.6102 13 C11 -3.2796 1.8425 2.2142 C.2 1 <0> 0.4994 14 O2 -3.3586 2.9026 1.6399 O.co2 1 <0> -0.6684 15 H2 1.8122 0.8364 5.2416 H 1 <0> 0.1087 16 H3 1.0600 2.9454 4.2173 H 1 <0> 0.1118 17 H4 -0.4281 2.8996 2.2560 H 1 <0> 0.1208 18 H5 -0.4118 -1.3644 2.3434 H 1 <0> 0.1158 19 H6 1.0763 -1.3186 4.3046 H 1 <0> 0.1107 20 H7 -1.3169 1.6610 0.4192 H 1 <0> 0.0684 21 H8 -1.1747 -0.1120 0.3518 H 1 <0> 0.0572 22 H9 -3.7725 1.3363 -0.3626 H 1 <0> 0.0641 23 H10 -3.4534 -0.4148 -0.3543 H 1 <0> 0.0467 24 O3 -6.1881 -0.0077 -0.1874 O.co2 1 <0> -0.8072 25 O4 -3.5472 1.7691 3.5275 O.co2 1 <0> -0.7686 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 20 1 15 7 21 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 1 20 10 22 1 21 10 23 1 22 11 12 2 23 11 24 1 24 13 14 2 25 13 25 1 @MOLECULE ZINC03869814 34 36 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 7.6133 7.8157 -1.9803 C.ar 1 <0> 0.3328 2 N1 7.9387 8.4534 -0.8704 N.ar 1 <0> -0.5541 3 C2 7.4613 8.0697 0.3089 C.ar 1 <0> 0.4468 4 C3 6.5962 6.9629 0.3532 C.ar 1 <0> -0.0960 5 C4 6.2812 6.3186 -0.8548 C.ar 1 <0> 0.2907 6 N2 6.8076 6.7749 -1.9868 N.ar 1 <0> -0.5323 7 N3 5.4339 5.2909 -0.5256 N.pl3 1 <0> -0.4712 8 C5 5.2502 5.3293 0.8246 C.2 1 <0> 0.2940 9 N4 5.9373 6.3077 1.3389 N.2 1 <0> -0.4810 10 C6 4.8319 4.3321 -1.4554 C.3 1 <0> 0.2961 11 H1 4.5998 4.8261 -2.3989 H 1 <0> 0.1226 12 C7 5.8063 3.1606 -1.7034 C.3 1 <0> -0.1872 13 C8 4.8487 1.9386 -1.7444 C.3 1 <0> 0.0771 14 H2 5.3588 1.0291 -1.4269 H 1 <0> 0.0892 15 C9 3.7784 2.3687 -0.7099 C.3 1 <0> 0.0829 16 H3 4.1163 2.1445 0.3019 H 1 <0> 0.0936 17 O1 3.6362 3.7873 -0.8851 O.3 1 <0> -0.3334 18 C10 2.4511 1.6628 -0.9942 C.3 1 <0> 0.1405 19 O2 1.4924 2.0330 -0.0013 O.3 1 <0> -0.7563 20 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.1342 21 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -1.1667 22 O4 4.2745 1.7776 -3.0430 O.3 1 <0> -0.5351 23 N5 7.8080 8.7442 1.4665 N.pl3 1 <0> -0.7525 24 H4 8.0239 8.1609 -2.9176 H 1 <0> 0.2045 25 H5 4.6287 4.6467 1.3851 H 1 <0> 0.2293 26 H6 6.3229 3.2807 -2.6556 H 1 <0> 0.0981 27 H7 6.5184 3.0681 -0.8834 H 1 <0> 0.0896 28 H8 2.6011 0.5835 -0.9698 H 1 <0> 0.0521 29 H9 2.0868 1.9569 -1.9785 H 1 <0> 0.0546 30 H10 4.9078 1.5088 -3.7225 H 1 <0> 0.3738 31 H11 8.7995 8.7051 1.5908 H 1 <0> 0.3607 32 H12 7.4530 8.4545 2.3214 H 1 <0> 0.3816 33 O5 -0.7967 2.0091 -1.2942 O.3 1 <0> -1.1995 34 O6 -0.7716 1.9950 1.3348 O.3 1 <0> -1.1797 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 26 1 20 12 27 1 21 13 14 1 22 13 15 1 23 13 22 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 28 1 29 18 29 1 30 19 20 1 31 20 21 2 32 20 33 1 33 20 34 1 34 22 30 1 35 23 31 1 36 23 32 1 @MOLECULE ZINC03830707 58 58 0 0 0 SMALL USER_CHARGES 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -1.8361 12.2140 -3.0131 C.3 1 <0> -0.1549 2 C2 -0.8739 11.1375 -3.5194 C.3 1 <0> -0.1213 3 C3 -0.5274 10.1838 -2.3742 C.3 1 <0> -0.1237 4 C4 0.4348 9.1074 -2.8804 C.3 1 <0> -0.1138 5 C5 0.7813 8.1537 -1.7352 C.3 1 <0> -0.1474 6 C6 1.7435 7.0772 -2.2415 C.3 1 <0> 0.1412 7 H1 2.6158 7.5518 -2.6909 H 1 <0> 0.1004 8 C7 2.1810 6.2118 -1.0879 C.2 1 <0> -0.2067 9 C8 2.0202 4.9130 -1.1456 C.2 1 <0> -0.1038 10 C9 2.4577 4.0476 0.0080 C.3 1 <0> -0.0539 11 H2 2.9057 4.6631 0.7881 H 1 <0> 0.0803 12 C10 3.4709 2.9910 -0.4786 C.3 1 <0> 0.1089 13 H3 4.2127 2.7894 0.2942 H 1 <0> 0.0618 14 C11 2.6087 1.7319 -0.7440 C.3 1 <0> -0.1895 15 C12 1.5768 1.7748 0.4104 C.3 1 <0> 0.1050 16 H4 2.0105 1.3763 1.3275 H 1 <0> 0.0604 17 C13 1.2534 3.2744 0.5732 C.3 1 <0> -0.0707 18 H5 1.1170 3.5146 1.6276 H 1 <0> 0.0800 19 C14 -0.0111 3.6262 -0.2130 C.3 1 <0> -0.0754 20 C15 -1.2057 2.9829 0.4429 C.2 1 <0> -0.1594 21 C16 -2.2416 3.7121 0.7764 C.2 1 <0> -0.1605 22 C17 -2.3164 5.1551 0.3485 C.3 1 <0> -0.0994 23 C18 -3.6501 5.4095 -0.3568 C.3 1 <0> -0.0915 24 C19 -3.7261 6.8746 -0.7912 C.3 1 <0> -0.1552 25 C20 -5.0397 7.1251 -1.4858 C.2 1 <0> 0.4575 26 O1 -5.8338 6.2243 -1.6197 O.co2 1 <0> -0.6430 27 O2 0.4002 1.0450 0.0567 O.3 1 <0> -0.5434 28 O3 4.1065 3.4247 -1.6827 O.3 1 <0> -0.5506 29 O4 1.0838 6.2702 -3.2190 O.3 1 <0> -0.5581 30 H6 -2.7472 11.7427 -2.6445 H 1 <0> 0.0631 31 H7 -1.3637 12.7728 -2.2053 H 1 <0> 0.0484 32 H8 -2.0830 12.8934 -3.8290 H 1 <0> 0.0492 33 H9 0.0371 11.6088 -3.8880 H 1 <0> 0.0533 34 H10 -1.3464 10.5786 -4.3272 H 1 <0> 0.0621 35 H11 -1.4385 9.7125 -2.0055 H 1 <0> 0.0708 36 H12 -0.0549 10.7427 -1.5664 H 1 <0> 0.0554 37 H13 1.3459 9.5787 -3.2491 H 1 <0> 0.0552 38 H14 -0.0377 8.5485 -3.6882 H 1 <0> 0.0689 39 H15 -0.1298 7.6824 -1.3666 H 1 <0> 0.0704 40 H16 1.2538 8.7126 -0.9274 H 1 <0> 0.0682 41 H17 2.6270 6.6624 -0.2136 H 1 <0> 0.1089 42 H18 1.5742 4.4624 -2.0199 H 1 <0> 0.1193 43 H19 3.2159 0.8286 -0.6858 H 1 <0> 0.0671 44 H20 2.1100 1.8019 -1.7107 H 1 <0> 0.0886 45 H21 -0.1421 4.7083 -0.2251 H 1 <0> 0.0765 46 H22 0.0830 3.2602 -1.2353 H 1 <0> 0.0690 47 H23 -1.2077 1.9207 0.6381 H 1 <0> 0.1267 48 H24 -3.0421 3.2791 1.3579 H 1 <0> 0.1019 49 H25 -2.2405 5.7984 1.2252 H 1 <0> 0.0597 50 H26 -1.4963 5.3744 -0.3352 H 1 <0> 0.0676 51 H27 -3.7261 4.7662 -1.2334 H 1 <0> 0.0593 52 H28 -4.4703 5.1903 0.3269 H 1 <0> 0.0578 53 H29 -3.6502 7.5179 0.0855 H 1 <0> 0.0594 54 H30 -2.9059 7.0938 -1.4748 H 1 <0> 0.0601 55 H31 0.5458 0.0960 -0.0585 H 1 <0> 0.3683 56 H32 4.7540 2.7980 -2.0335 H 1 <0> 0.3738 57 H33 0.2965 5.8165 -2.8880 H 1 <0> 0.3755 58 O5 -5.3277 8.3490 -1.9558 O.co2 1 <0> -0.7781 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC03869815 34 36 0 0 0 SMALL USER_CHARGES [5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -7.7846 4.0062 6.0391 C.ar 1 <0> 0.3303 2 N1 -7.9130 3.0705 6.9623 N.ar 1 <0> -0.5805 3 C2 -6.9738 2.1477 7.1422 C.ar 1 <0> 0.4394 4 C3 -5.8315 2.1866 6.3244 C.ar 1 <0> -0.0615 5 C4 -5.7425 3.2017 5.3573 C.ar 1 <0> 0.2873 6 N2 -6.7333 4.0813 5.2508 N.ar 1 <0> -0.5308 7 N3 -4.5473 3.0061 4.7125 N.pl3 1 <0> -0.4709 8 C5 -3.9547 1.9139 5.2729 C.2 1 <0> 0.2929 9 N4 -4.7072 1.4378 6.2220 N.2 1 <0> -0.4686 10 C6 -4.0097 3.8184 3.6183 C.3 1 <0> 0.2939 11 H1 -4.8213 4.1578 2.9747 H 1 <0> 0.1239 12 C7 -3.2526 5.0352 4.1923 C.3 1 <0> -0.1903 13 C8 -2.0305 5.1424 3.2399 C.3 1 <0> 0.0787 14 H2 -2.2843 5.6960 2.3359 H 1 <0> 0.0894 15 C9 -1.7712 3.6476 2.9250 C.3 1 <0> 0.0832 16 H3 -1.1851 3.1879 3.7208 H 1 <0> 0.0921 17 O1 -3.0743 3.0474 2.8550 O.3 1 <0> -0.3328 18 C10 -1.0482 3.5051 1.5841 C.3 1 <0> 0.1370 19 O2 -0.7733 2.1250 1.3355 O.3 1 <0> -0.7518 20 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1318 21 O3 -0.7356 2.0960 -1.1881 O.2 1 <0> -1.1645 22 O4 -0.9102 5.7308 3.9038 O.3 1 <0> -0.5410 23 N5 -7.1171 1.1714 8.1125 N.pl3 1 <0> -0.7453 24 H4 -8.5718 4.7371 5.9268 H 1 <0> 0.2014 25 H5 -3.0001 1.5058 4.9752 H 1 <0> 0.2297 26 H6 -3.8663 5.9345 4.1386 H 1 <0> 0.0962 27 H7 -2.9341 4.8457 5.2173 H 1 <0> 0.0921 28 H8 -0.1118 4.0622 1.6152 H 1 <0> 0.0589 29 H9 -1.6791 3.8992 0.7875 H 1 <0> 0.0435 30 H10 -1.0280 6.6658 4.1205 H 1 <0> 0.3780 31 H11 -7.1064 0.2691 7.6816 H 1 <0> 0.3681 32 H12 -7.9102 1.1551 8.6707 H 1 <0> 0.3676 33 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -1.1777 34 O6 1.4907 2.1630 -0.0006 O.3 1 <0> -1.1998 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 26 1 20 12 27 1 21 13 14 1 22 13 15 1 23 13 22 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 28 1 29 18 29 1 30 19 20 1 31 20 21 2 32 20 33 1 33 20 34 1 34 22 30 1 35 23 31 1 36 23 32 1 @MOLECULE ZINC03869816 32 33 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> -0.3010 2 C2 -0.0163 1.3499 0.0095 C.2 1 <0> 0.2216 3 N1 1.1631 2.0324 0.0019 N.am 1 <0> -0.5182 4 C3 2.3331 1.3677 -0.0129 C.2 1 <0> 0.6539 5 O1 3.3793 1.9950 -0.0199 O.2 1 <0> -0.5480 6 N2 2.3675 0.0363 -0.0204 N.2 1 <0> -0.6099 7 C4 1.2447 -0.6702 -0.0134 C.2 1 <0> 0.4577 8 N3 1.2925 -2.0450 -0.0208 N.pl3 1 <0> -0.7515 9 C5 1.1573 3.4974 0.0098 C.3 1 <0> 0.2837 10 H1 1.6796 3.8868 -0.8641 H 1 <0> 0.1076 11 C6 1.7927 4.0386 1.3158 C.3 1 <0> -0.1854 12 C7 1.1440 5.4391 1.4359 C.3 1 <0> 0.0801 13 H2 1.8152 6.2051 1.0474 H 1 <0> 0.0795 14 C8 -0.1252 5.3432 0.5671 C.3 1 <0> 0.0861 15 H3 -0.0645 6.0496 -0.2608 H 1 <0> 0.0939 16 O2 -0.1952 4.0002 0.0597 O.3 1 <0> -0.3510 17 C9 -1.3614 5.6433 1.4172 C.3 1 <0> 0.1467 18 O3 -2.5222 5.6503 0.5839 O.3 1 <0> -0.7588 19 P1 -4.0039 5.9331 1.1466 P.3 1 <0> 2.1359 20 O4 -4.3030 4.9881 2.2456 O.2 1 <0> -1.1659 21 O5 0.8002 5.7192 2.7943 O.3 1 <0> -0.5371 22 H4 -0.9208 -0.5650 0.0075 H 1 <0> 0.1632 23 H5 -0.9555 1.8830 0.0168 H 1 <0> 0.1947 24 H6 0.8409 -2.3986 0.7983 H 1 <0> 0.3701 25 H7 2.1489 -2.5005 -0.0314 H 1 <0> 0.3705 26 H8 1.5259 3.4121 2.1669 H 1 <0> 0.0900 27 H9 2.8753 4.1185 1.2176 H 1 <0> 0.0986 28 H10 -1.4696 4.8767 2.1845 H 1 <0> 0.0462 29 H11 -1.2485 6.6184 1.8911 H 1 <0> 0.0578 30 H12 1.5617 5.7903 3.3861 H 1 <0> 0.3727 31 O6 -4.0890 7.4430 1.6992 O.3 1 <0> -1.2025 32 O7 -5.0752 5.7343 -0.0387 O.3 1 <0> -1.1812 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 26 1 19 11 27 1 20 12 13 1 21 12 14 1 22 12 21 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 28 1 28 17 29 1 29 18 19 1 30 19 20 2 31 19 31 1 32 19 32 1 33 21 30 1 @MOLECULE ZINC04963988 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1776 1.4240 -0.3548 C.ar 1 <0> -0.0710 2 C2 0.9956 2.1478 -0.3473 C.ar 1 <0> -0.1320 3 C3 2.2179 1.4935 -0.2873 C.ar 1 <0> 0.1085 4 C4 2.2652 0.1011 -0.2338 C.ar 1 <0> 0.0792 5 C5 1.0938 -0.6306 -0.2409 C.ar 1 <0> -0.0855 6 C6 -0.1377 0.0284 -0.3014 C.ar 1 <0> -0.0645 7 C7 -1.3920 -0.7478 -0.3088 C.2 1 <0> 0.2092 8 C8 -2.5748 -0.0792 -0.3738 C.2 1 <0> -0.3098 9 C9 -3.7881 -0.8072 -0.3819 C.2 1 <0> 0.4251 10 O1 -4.8673 -0.2402 -0.4398 O.2 1 <0> -0.4542 11 C10 -3.6978 -2.2757 -0.3182 C.ar 1 <0> -0.2675 12 C11 -4.8475 -3.0758 -0.3219 C.ar 1 <0> 0.2236 13 C12 -4.7200 -4.4511 -0.2613 C.ar 1 <0> -0.2082 14 C13 -3.4588 -5.0337 -0.1969 C.ar 1 <0> 0.2126 15 C14 -2.3169 -4.2479 -0.1930 C.ar 1 <0> -0.1416 16 C15 -2.4246 -2.8671 -0.2536 C.ar 1 <0> 0.2077 17 O2 -1.3225 -2.0875 -0.2566 O.3 1 <0> -0.2091 18 C16 -0.9578 -4.8949 -0.1223 C.3 1 <0> 0.1533 19 H1 -0.1938 -4.1665 -0.3944 H 1 <0> 0.0948 20 C17 -0.7032 -5.3935 1.3026 C.3 1 <0> 0.0941 21 H2 -1.4897 -6.0913 1.5903 H 1 <0> 0.0875 22 C18 0.6536 -6.1027 1.3523 C.3 1 <0> 0.0375 23 H3 0.8163 -6.5092 2.3505 H 1 <0> 0.0697 24 C19 0.6598 -7.2417 0.3280 C.3 1 <0> 0.0491 25 H4 -0.0991 -7.9767 0.5960 H 1 <0> 0.0838 26 C20 0.3526 -6.6716 -1.0593 C.3 1 <0> 0.1072 27 H5 0.3135 -7.4836 -1.7854 H 1 <0> 0.1209 28 O3 -0.9078 -5.9989 -1.0282 O.3 1 <0> -0.3454 29 C21 1.4492 -5.6823 -1.4587 C.3 1 <0> 0.0330 30 O4 1.2463 -5.2666 -2.8107 O.3 1 <0> -0.5710 31 O5 1.9454 -7.8655 0.3153 O.3 1 <0> -0.5534 32 O6 1.6915 -5.1714 1.0404 O.3 1 <0> -0.5413 33 O7 -0.6966 -4.2838 2.2029 O.3 1 <0> -0.5417 34 O8 -3.3450 -6.3851 -0.1369 O.3 1 <0> -0.4820 35 O9 -6.0773 -2.5052 -0.3839 O.3 1 <0> -0.4720 36 O10 3.4649 -0.5368 -0.1750 O.3 1 <0> -0.4827 37 O11 3.3712 2.2115 -0.2811 O.3 1 <0> -0.4851 38 H6 -1.1277 1.9358 -0.3975 H 1 <0> 0.1447 39 H7 0.9634 3.2265 -0.3887 H 1 <0> 0.1460 40 H8 1.1290 -1.7092 -0.2002 H 1 <0> 0.1463 41 H9 -2.5877 0.9998 -0.4185 H 1 <0> 0.1644 42 H10 -5.6020 -5.0744 -0.2637 H 1 <0> 0.1513 43 H11 1.4115 -4.8133 -0.8018 H 1 <0> 0.0863 44 H12 2.4231 -6.1637 -1.3689 H 1 <0> 0.0599 45 H13 1.9064 -4.6371 -3.1319 H 1 <0> 0.3803 46 H14 2.2066 -8.2454 1.1653 H 1 <0> 0.3850 47 H15 2.5798 -5.5534 1.0533 H 1 <0> 0.3815 48 H16 -0.5403 -4.5269 3.1257 H 1 <0> 0.3811 49 H17 -3.2840 -6.8135 -1.0017 H 1 <0> 0.4066 50 H18 -6.4059 -2.3758 -1.2841 H 1 <0> 0.4033 51 H19 3.7862 -0.6882 0.7244 H 1 <0> 0.3906 52 H20 3.6796 2.4527 0.6031 H 1 <0> 0.3938 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 43 1 47 29 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC03869817 32 33 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 3.4073 1.7527 -3.1360 C.2 1 <0> -0.2939 2 C2 3.0008 1.5127 -1.8669 C.2 1 <0> 0.2002 3 N1 1.9245 2.1869 -1.3731 N.am 1 <0> -0.5335 4 C3 1.2695 3.0773 -2.1405 C.2 1 <0> 0.6525 5 O1 0.3049 3.6681 -1.6838 O.2 1 <0> -0.5497 6 N2 1.6606 3.3283 -3.3887 N.2 1 <0> -0.6106 7 C4 2.7029 2.6961 -3.9120 C.2 1 <0> 0.4577 8 N3 3.0940 2.9590 -5.2044 N.pl3 1 <0> -0.7508 9 C5 1.4743 1.9366 -0.0016 C.3 1 <0> 0.2734 10 H1 1.4211 2.8707 0.5576 H 1 <0> 0.1366 11 C6 0.0986 1.2339 -0.0069 C.3 1 <0> -0.1792 12 C7 0.4440 -0.2684 0.0988 C.3 1 <0> 0.0770 13 H2 0.0846 -0.8057 -0.7788 H 1 <0> 0.0758 14 C8 1.9875 -0.2956 0.1555 C.3 1 <0> 0.0618 15 H3 2.4012 -0.4517 -0.8408 H 1 <0> 0.0881 16 O2 2.3614 1.0063 0.6568 O.3 1 <0> -0.3241 17 C9 2.4663 -1.3932 1.1079 C.3 1 <0> 0.1486 18 O3 3.8918 -1.4791 1.0576 O.3 1 <0> -0.7602 19 P1 4.7384 -2.5305 1.9350 P.3 1 <0> 2.1345 20 O4 4.3951 -2.3687 3.3655 O.2 1 <0> -1.1643 21 O5 -0.1135 -0.8277 1.2898 O.3 1 <0> -0.5371 22 H4 4.2581 1.2300 -3.5474 H 1 <0> 0.1641 23 H5 3.5238 0.7945 -1.2528 H 1 <0> 0.1963 24 H6 4.0335 3.3015 -5.2052 H 1 <0> 0.3701 25 H7 2.6074 3.6084 -5.7357 H 1 <0> 0.3705 26 H8 -0.4316 1.4393 -0.9369 H 1 <0> 0.0895 27 H9 -0.4953 1.5505 0.8504 H 1 <0> 0.1041 28 H10 2.1522 -1.1550 2.1241 H 1 <0> 0.0571 29 H11 2.0340 -2.3480 0.8085 H 1 <0> 0.0542 30 H12 -1.0785 -0.7817 1.3316 H 1 <0> 0.3723 31 O6 4.3853 -4.0292 1.4646 O.3 1 <0> -1.2013 32 O7 6.3117 -2.2593 1.7267 O.3 1 <0> -1.1795 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 26 1 19 11 27 1 20 12 13 1 21 12 14 1 22 12 21 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 28 1 28 17 29 1 29 18 19 1 30 19 20 2 31 19 31 1 32 19 32 1 33 21 30 1 @MOLECULE ZINC03869818 32 33 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.3460 0.0242 -0.0206 C.2 1 <0> -0.3001 2 C2 1.1872 -0.6764 -0.0133 C.2 1 <0> 0.2008 3 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5285 4 C3 -0.0162 1.3414 0.0094 C.2 1 <0> 0.6407 5 O1 -1.0863 1.9269 0.0176 O.2 1 <0> -0.4988 6 N2 1.1150 2.0445 0.0024 N.2 1 <0> -0.5966 7 C4 2.2923 1.4332 -0.0121 C.2 1 <0> 0.4482 8 N3 3.4541 2.1698 -0.0196 N.pl3 1 <0> -0.7526 9 C5 -1.2588 -0.7500 0.0100 C.3 1 <0> 0.2787 10 H1 -1.0586 -1.8155 -0.1028 H 1 <0> 0.1202 11 C6 -2.0094 -0.4955 1.3348 C.3 1 <0> -0.1894 12 C7 -3.4862 -0.3991 0.8637 C.3 1 <0> 0.0810 13 H2 -3.9345 -1.3884 0.7715 H 1 <0> 0.0828 14 C8 -3.3091 0.2653 -0.5249 C.3 1 <0> 0.0909 15 H3 -3.2118 1.3457 -0.4177 H 1 <0> 0.1042 16 O2 -2.0988 -0.2959 -1.0576 O.3 1 <0> -0.3333 17 C9 -4.4949 -0.0730 -1.4306 C.3 1 <0> 0.1382 18 O3 -4.3721 0.6406 -2.6625 O.3 1 <0> -0.7514 19 P1 -5.4478 0.5235 -3.8547 P.3 1 <0> 2.1354 20 O4 -5.6172 -0.8985 -4.2284 O.2 1 <0> -1.1667 21 O5 -4.2528 0.4308 1.7386 O.3 1 <0> -0.5380 22 H4 3.2966 -0.4882 -0.0324 H 1 <0> 0.1563 23 H5 1.2022 -1.7562 -0.0200 H 1 <0> 0.1749 24 H6 3.9962 1.9455 0.7902 H 1 <0> 0.3643 25 H7 3.4140 3.1389 -0.0137 H 1 <0> 0.3723 26 H8 -1.8755 -1.3300 2.0231 H 1 <0> 0.0877 27 H9 -1.6832 0.4385 1.7923 H 1 <0> 0.0957 28 H10 -4.5051 -1.1444 -1.6308 H 1 <0> 0.0385 29 H11 -5.4231 0.2131 -0.9359 H 1 <0> 0.0549 30 H12 -4.2992 0.1061 2.6483 H 1 <0> 0.3717 31 O6 -6.8599 1.1213 -3.3641 O.3 1 <0> -1.2014 32 O7 -4.9271 1.3554 -5.1310 O.3 1 <0> -1.1806 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 26 1 19 11 27 1 20 12 13 1 21 12 14 1 22 12 21 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 28 1 28 17 29 1 29 18 19 1 30 19 20 2 31 19 31 1 32 19 32 1 33 21 30 1 @MOLECULE ZINC05845723 40 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4129 0.0098 C.ar 1 <0> -0.0779 2 C2 1.2688 1.8376 -0.0002 C.ar 1 <0> -0.0779 3 C3 2.0971 0.6883 -0.0182 C.ar 1 <0> 0.1242 4 C4 3.4902 0.7315 -0.0340 C.ar 1 <0> -0.0194 5 C5 4.2834 -0.4141 -0.0604 C.ar 1 <0> 0.1241 6 N1 3.8794 -1.7084 -0.0701 N.ar 1 <0> -0.5801 7 C6 4.9725 -2.5099 -0.1033 C.ar 1 <0> 0.1244 8 C7 5.0145 -3.9031 -0.1233 C.ar 1 <0> -0.0197 9 C8 3.8696 -4.6972 -0.1017 C.ar 1 <0> 0.1242 10 C9 3.8888 -6.1141 -0.1104 C.ar 1 <0> -0.0777 11 C10 2.6033 -6.5391 -0.0775 C.ar 1 <0> -0.0781 12 C11 1.7753 -5.3901 -0.0513 C.ar 1 <0> 0.1246 13 N2 2.5750 -4.2953 -0.0666 N.pl3 1 <0> -0.5803 14 H1 2.2706 -3.3744 -0.0547 H 1 <0> 0.3863 15 C12 0.3824 -5.4338 -0.0162 C.ar 1 <0> -0.0197 16 C13 -0.4110 -4.2879 0.0012 C.ar 1 <0> 0.1245 17 N3 -0.0071 -2.9936 -0.0074 N.ar 1 <0> -0.5802 18 C14 -1.1002 -2.1917 0.0114 C.ar 1 <0> 0.1243 19 C15 -1.1430 -0.7987 0.0121 C.ar 1 <0> -0.0197 20 C16 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1243 21 N4 1.2969 -0.4062 -0.0169 N.pl3 1 <0> -0.5801 22 H2 1.6011 -1.3271 -0.0277 H 1 <0> 0.3863 23 C17 -2.2505 -3.0188 0.0357 C.2 1 <0> -0.0779 24 C18 -1.8274 -4.3053 0.0314 C.2 1 <0> -0.0780 25 C19 6.1230 -1.6828 -0.1103 C.2 1 <0> -0.0780 26 C20 5.7001 -0.3966 -0.0819 C.2 1 <0> -0.0778 27 H3 -0.8966 2.0396 0.0256 H 1 <0> 0.2021 28 H4 1.6021 2.8649 0.0041 H 1 <0> 0.2021 29 H5 3.9805 1.7035 -0.0247 H 1 <0> 0.2165 30 H6 5.9862 -4.3932 -0.1587 H 1 <0> 0.2165 31 H7 4.7680 -6.7407 -0.1384 H 1 <0> 0.2021 32 H8 2.2703 -7.5665 -0.0723 H 1 <0> 0.2021 33 H9 -0.1072 -6.4059 -0.0009 H 1 <0> 0.2165 34 H10 -2.1154 -0.3088 0.0211 H 1 <0> 0.2165 35 H11 -3.2773 -2.6843 0.0545 H 1 <0> 0.2021 36 H12 -2.4551 -5.1840 0.0473 H 1 <0> 0.2021 37 H13 7.1496 -2.0171 -0.1339 H 1 <0> 0.2020 38 H14 6.3280 0.4821 -0.0767 H 1 <0> 0.2021 39 H15 2.9582 -2.0116 -0.0555 H 1 <0> 0.3863 40 H16 0.9142 -2.6905 -0.0242 H 1 <0> 0.3863 @BOND 1 1 20 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 21 1 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 39 1 14 7 8 ar 15 7 25 1 16 8 9 ar 17 8 30 1 18 9 13 1 19 9 10 ar 20 10 11 ar 21 10 31 1 22 11 12 ar 23 11 32 1 24 12 13 1 25 12 15 ar 26 13 14 1 27 15 16 ar 28 15 33 1 29 16 24 1 30 16 17 ar 31 17 18 ar 32 17 40 1 33 18 19 ar 34 18 23 1 35 19 20 ar 36 19 34 1 37 20 21 1 38 21 22 1 39 23 24 2 40 23 35 1 41 24 36 1 42 25 26 2 43 25 37 1 44 26 38 1 @MOLECULE ZINC00157457 18 18 0 0 0 SMALL USER_CHARGES (3-nitrophenyl)methanol @ATOM 1 C1 1.1749 1.7831 0.0004 C.ar 1 <0> -0.1179 2 C2 1.1561 3.1655 0.0076 C.ar 1 <0> -0.0479 3 C3 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.0921 4 C4 -1.2379 3.1327 0.0303 C.ar 1 <0> -0.0358 5 C5 -1.2192 1.7508 0.0173 C.ar 1 <0> -0.0465 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0498 7 N1 -2.4909 0.9933 0.0193 N.pl3 1 <0> 0.0267 8 O1 -2.4743 -0.2246 0.0126 O.2 1 <0> -0.1557 9 O2 -3.5538 1.5879 0.0276 O.3 1 <0> -0.1569 10 C7 -0.0705 5.3471 0.0302 C.3 1 <0> 0.1162 11 O3 -0.0896 5.8302 -1.3145 O.3 1 <0> -0.5670 12 H1 2.1174 1.2559 -0.0114 H 1 <0> 0.1519 13 H2 2.0840 3.7182 0.0014 H 1 <0> 0.1452 14 H3 -2.1804 3.6599 0.0422 H 1 <0> 0.1547 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1563 16 H5 -0.9605 5.6956 0.5541 H 1 <0> 0.0641 17 H6 0.8192 5.7199 0.5376 H 1 <0> 0.0660 18 H7 -0.1034 6.7945 -1.3859 H 1 <0> 0.3886 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 9 1 15 10 11 1 16 10 16 1 17 10 17 1 18 11 18 1 @MOLECULE ZINC13135984 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3734 0.0096 C.ar 1 <0> -0.0910 2 C2 1.1696 2.0974 0.0022 C.ar 1 <0> -0.0990 3 C3 2.3853 1.4317 -0.0134 C.ar 1 <0> -0.0777 4 C4 2.4130 0.0232 -0.0216 C.ar 1 <0> -0.1568 5 C5 1.2157 -0.6935 -0.0131 C.ar 1 <0> 0.1488 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1498 7 O1 1.2310 -2.0486 -0.0211 O.3 1 <0> -0.4828 8 C7 3.7164 -0.6662 -0.0397 C.2 1 <0> 0.3903 9 O2 3.7868 -1.8562 0.1953 O.2 1 <0> -0.4244 10 C8 4.9410 0.1129 -0.3493 C.2 1 <0> 0.2487 11 O3 6.0938 -0.5319 -0.6433 O.3 1 <0> -0.6516 12 C9 4.9091 1.4637 -0.3391 C.2 1 <0> -0.4713 13 C10 3.6657 2.1754 -0.0221 C.2 1 <0> 0.4217 14 O4 3.6867 3.3647 0.2316 O.2 1 <0> -0.5189 15 H1 -0.9619 1.8955 0.0260 H 1 <0> 0.1316 16 H2 1.1443 3.1771 0.0081 H 1 <0> 0.1382 17 H3 -0.9276 -0.5537 0.0085 H 1 <0> 0.1327 18 H4 1.2448 -2.4470 0.8600 H 1 <0> 0.3938 19 H5 5.8047 2.0231 -0.5655 H 1 <0> 0.1175 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 18 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 12 2 18 12 19 1 19 12 13 1 20 13 14 2 @MOLECULE ZINC03869828 22 22 0 0 0 SMALL USER_CHARGES [4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 -2.6061 -2.5029 0.8375 C.3 1 <0> -0.1867 2 C2 -1.4384 -2.0755 -0.0825 C.3 1 <0> 0.0783 3 H1 -1.6219 -2.3941 -1.1086 H 1 <0> 0.0699 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0797 5 H2 -2.0030 -0.1007 -0.8094 H 1 <0> 0.0804 6 O1 -2.0689 -0.2376 1.2755 O.3 1 <0> -0.3584 7 C4 -3.1685 -1.1685 1.3755 C.3 1 <0> 0.3069 8 H3 -4.0061 -0.8336 0.7636 H 1 <0> 0.0579 9 O2 -3.5755 -1.3133 2.7376 O.3 1 <0> -0.7320 10 P1 -4.7240 -0.4078 3.4107 P.3 1 <0> 2.1222 11 O3 -4.3865 1.0232 3.2413 O.2 1 <0> -1.1528 12 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0972 13 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5634 14 O5 -0.2029 -2.6108 0.3959 O.3 1 <0> -0.5567 15 H4 -2.2413 -3.1218 1.6573 H 1 <0> 0.0948 16 H5 -3.3662 -3.0347 0.2652 H 1 <0> 0.0811 17 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0502 18 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0617 19 H8 0.8606 1.8301 0.0037 H 1 <0> 0.3691 20 H9 -0.1516 -3.5758 0.3587 H 1 <0> 0.3731 21 O6 -6.1351 -0.7143 2.6987 O.3 1 <0> -1.1969 22 O7 -4.8285 -0.7525 4.9799 O.3 1 <0> -1.1755 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 10 11 2 16 10 21 1 17 10 22 1 18 12 13 1 19 12 17 1 20 12 18 1 21 13 19 1 22 14 20 1 @MOLECULE ZINC03869829 22 22 0 0 0 SMALL USER_CHARGES [4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 -2.7988 2.6834 2.5267 C.3 1 <0> -0.1840 2 C2 -3.8508 1.8617 3.3143 C.3 1 <0> 0.0764 3 H1 -3.9203 2.2144 4.3433 H 1 <0> 0.0699 4 C3 -3.3126 0.4183 3.2740 C.3 1 <0> 0.0822 5 H2 -4.0141 -0.2241 2.7417 H 1 <0> 0.0810 6 O1 -2.0550 0.4505 2.5786 O.3 1 <0> -0.3632 7 C4 -2.0945 1.5864 1.6883 C.3 1 <0> 0.3103 8 H3 -2.6747 1.3541 0.7952 H 1 <0> 0.0622 9 O2 -0.7716 1.9950 1.3348 O.3 1 <0> -0.7325 10 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.1216 11 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -1.1531 12 C5 -3.1068 -0.1035 4.6974 C.3 1 <0> 0.0862 13 O4 -2.7052 -1.4740 4.6490 O.3 1 <0> -0.5556 14 O5 -5.1259 1.9381 2.6735 O.3 1 <0> -0.5591 15 H4 -2.0956 3.1654 3.2059 H 1 <0> 0.0900 16 H5 -3.2795 3.4181 1.8808 H 1 <0> 0.0871 17 H6 -2.3335 0.4845 5.1917 H 1 <0> 0.0532 18 H7 -4.0399 -0.0178 5.2543 H 1 <0> 0.0514 19 H8 -2.5564 -1.8712 5.5180 H 1 <0> 0.3701 20 H9 -5.5117 2.8248 2.6698 H 1 <0> 0.3767 21 O6 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1752 22 O7 -0.7967 2.0091 -1.2942 O.3 1 <0> -1.1957 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 10 11 2 16 10 21 1 17 10 22 1 18 12 13 1 19 12 17 1 20 12 18 1 21 13 19 1 22 14 20 1 @MOLECULE ZINC03869830 22 22 0 0 0 SMALL USER_CHARGES [4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 -2.8111 2.7098 2.4791 C.3 1 <0> -0.1866 2 C2 -3.8578 1.8863 3.2780 C.3 1 <0> 0.0749 3 H1 -4.7489 1.7045 2.6771 H 1 <0> 0.0749 4 C3 -3.0983 0.5709 3.5542 C.3 1 <0> 0.0899 5 H2 -2.6770 0.5913 4.5593 H 1 <0> 0.0884 6 O1 -2.0471 0.4667 2.5868 O.3 1 <0> -0.3623 7 C4 -2.0945 1.5864 1.6883 C.3 1 <0> 0.3095 8 H3 -2.6629 1.3318 0.7937 H 1 <0> 0.0620 9 O2 -0.7716 1.9950 1.3348 O.3 1 <0> -0.7351 10 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.1228 11 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -1.1534 12 C5 -4.0514 -0.6178 3.4152 C.3 1 <0> 0.0718 13 O4 -3.3718 -1.8191 3.7852 O.3 1 <0> -0.5565 14 O5 -4.1970 2.5441 4.5004 O.3 1 <0> -0.5587 15 H4 -2.1196 3.2213 3.1487 H 1 <0> 0.0948 16 H5 -3.2967 3.4159 1.8057 H 1 <0> 0.0865 17 H6 -4.9122 -0.4716 4.0677 H 1 <0> 0.0501 18 H7 -4.3882 -0.6945 2.3813 H 1 <0> 0.0517 19 H8 -3.9170 -2.6152 3.7210 H 1 <0> 0.3697 20 H9 -4.5973 3.4161 4.3799 H 1 <0> 0.3779 21 O6 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1753 22 O7 -0.7967 2.0091 -1.2942 O.3 1 <0> -1.1970 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 10 11 2 16 10 21 1 17 10 22 1 18 12 13 1 19 12 17 1 20 12 18 1 21 13 19 1 22 14 20 1 @MOLECULE ZINC03869831 22 22 0 0 0 SMALL USER_CHARGES [4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 1.4282 1.6652 -0.0026 C.3 1 <0> -0.1825 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0731 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0747 4 C3 -0.5641 1.6442 -1.3280 C.3 1 <0> 0.0877 5 H2 -0.2519 1.0125 -2.1597 H 1 <0> 0.0816 6 O1 0.0119 2.9541 -1.4533 O.3 1 <0> -0.3597 7 C4 1.2283 3.0277 -0.7005 C.3 1 <0> 0.3070 8 H3 1.1554 3.8184 0.0462 H 1 <0> 0.0713 9 O2 2.3260 3.2889 -1.5773 O.3 1 <0> -0.7501 10 P1 2.8441 4.7754 -1.9150 P.3 1 <0> 2.1281 11 O3 1.7171 5.5859 -2.4284 O.2 1 <0> -1.1557 12 C5 -2.0903 1.7380 -1.2748 C.3 1 <0> 0.0893 13 O4 -2.5874 2.1433 -2.5518 O.3 1 <0> -0.5620 14 O5 -0.7589 1.5815 1.1214 O.3 1 <0> -0.5538 15 H4 1.7994 1.8005 1.0132 H 1 <0> 0.0851 16 H5 2.0982 1.0282 -0.5801 H 1 <0> 0.0946 17 H6 -2.5054 0.7641 -1.0157 H 1 <0> 0.0475 18 H7 -2.3833 2.4698 -0.5220 H 1 <0> 0.0608 19 H8 -3.5502 2.2237 -2.5916 H 1 <0> 0.3683 20 H9 -0.4158 1.3011 1.9809 H 1 <0> 0.3748 21 O6 3.4296 5.4562 -0.5787 O.3 1 <0> -1.2002 22 O7 4.0025 4.6996 -3.0305 O.3 1 <0> -1.1798 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 10 11 2 16 10 21 1 17 10 22 1 18 12 13 1 19 12 17 1 20 12 18 1 21 13 19 1 22 14 20 1 @MOLECULE ZINC24805047 52 51 0 0 0 SMALL USER_CHARGES heptadecanoic acid @ATOM 1 C1 13.3394 17.4259 -0.0317 C.3 1 <0> -0.1551 2 C2 11.8783 16.9722 -0.0202 C.3 1 <0> -0.1267 3 C3 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1218 4 C4 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1215 5 C5 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1212 6 C6 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1209 7 C7 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1211 8 C8 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1207 9 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1210 10 C10 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1204 11 C11 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1210 12 C12 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1197 13 C13 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1199 14 C14 2.7554 5.0768 0.0030 C.3 1 <0> -0.1201 15 C15 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0993 16 C16 1.2350 3.0943 0.0069 C.3 1 <0> -0.1585 17 C17 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 18 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6427 19 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7802 20 H1 13.3821 18.5251 -0.0262 H 1 <0> 0.0530 21 H2 13.8347 17.0443 -0.9367 H 1 <0> 0.0535 22 H3 13.8519 17.0346 0.8595 H 1 <0> 0.0535 23 H4 11.3830 17.3538 0.8848 H 1 <0> 0.0604 24 H5 11.3658 17.3635 -0.9114 H 1 <0> 0.0604 25 H6 12.3142 15.0618 -0.9329 H 1 <0> 0.0607 26 H7 12.3315 15.0520 0.8632 H 1 <0> 0.0607 27 H8 9.8626 15.3713 0.8887 H 1 <0> 0.0606 28 H9 9.8452 15.3811 -0.9074 H 1 <0> 0.0606 29 H10 10.7939 13.0792 -0.9290 H 1 <0> 0.0606 30 H11 10.8110 13.0695 0.8672 H 1 <0> 0.0606 31 H12 8.3420 13.3888 0.8925 H 1 <0> 0.0604 32 H13 8.3248 13.3984 -0.9037 H 1 <0> 0.0604 33 H14 9.2734 11.0967 -0.9251 H 1 <0> 0.0604 34 H15 9.2905 11.0870 0.8711 H 1 <0> 0.0604 35 H16 6.8216 11.4062 0.8964 H 1 <0> 0.0601 36 H17 6.8044 11.4158 -0.8998 H 1 <0> 0.0601 37 H18 7.7528 9.1140 -0.9212 H 1 <0> 0.0603 38 H19 7.7700 9.1044 0.8750 H 1 <0> 0.0603 39 H20 5.3011 9.4236 0.9003 H 1 <0> 0.0598 40 H21 5.2839 9.4333 -0.8959 H 1 <0> 0.0598 41 H22 6.2323 7.1315 -0.9174 H 1 <0> 0.0601 42 H23 6.2495 7.1217 0.8788 H 1 <0> 0.0602 43 H24 3.7806 7.4411 0.9041 H 1 <0> 0.0589 44 H25 3.7634 7.4507 -0.8921 H 1 <0> 0.0589 45 H26 4.7120 5.1490 -0.9135 H 1 <0> 0.0598 46 H27 4.7291 5.1393 0.8827 H 1 <0> 0.0598 47 H28 2.2601 5.4585 0.9080 H 1 <0> 0.0555 48 H29 2.2429 5.4681 -0.8882 H 1 <0> 0.0555 49 H30 3.1915 3.1664 -0.9096 H 1 <0> 0.0586 50 H31 3.2086 3.1567 0.8866 H 1 <0> 0.0586 51 H32 0.7397 3.4760 0.9119 H 1 <0> 0.0613 52 H33 0.7225 3.4856 -0.8843 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 1 27 9 37 1 28 9 38 1 29 10 11 1 30 10 39 1 31 10 40 1 32 11 12 1 33 11 41 1 34 11 42 1 35 12 13 1 36 12 43 1 37 12 44 1 38 13 14 1 39 13 45 1 40 13 46 1 41 14 15 1 42 14 47 1 43 14 48 1 44 15 16 1 45 15 49 1 46 15 50 1 47 16 17 1 48 16 51 1 49 16 52 1 50 17 18 2 51 17 19 1 @MOLECULE ZINC04963990 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3929 0.0097 C.ar 1 <0> -0.0706 2 C2 1.1675 2.0983 0.0022 C.ar 1 <0> -0.1308 3 C3 2.3803 1.4240 -0.0135 C.ar 1 <0> 0.1088 4 C4 2.4067 0.0300 -0.0212 C.ar 1 <0> 0.0787 5 C5 1.2240 -0.6832 -0.0138 C.ar 1 <0> -0.0885 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0630 7 C7 -1.2642 -0.7606 0.0105 C.2 1 <0> 0.2073 8 C8 -2.4374 -0.0724 0.0203 C.2 1 <0> -0.3072 9 C9 -3.6620 -0.7813 0.0286 C.2 1 <0> 0.4252 10 O1 -4.7331 -0.1964 0.0371 O.2 1 <0> -0.4537 11 C10 -3.5935 -2.2524 0.0260 C.ar 1 <0> -0.2685 12 C11 -4.7554 -3.0344 0.0332 C.ar 1 <0> 0.2250 13 C12 -4.6484 -4.4128 0.0300 C.ar 1 <0> -0.2094 14 C13 -3.3955 -5.0163 0.0203 C.ar 1 <0> 0.2180 15 C14 -2.2415 -4.2483 0.0131 C.ar 1 <0> -0.1406 16 C15 -2.3286 -2.8648 0.0157 C.ar 1 <0> 0.2068 17 O2 -1.2147 -2.1022 0.0028 O.3 1 <0> -0.2122 18 C16 -0.8914 -4.9178 0.0031 C.3 1 <0> 0.1551 19 H1 -0.1229 -4.1904 0.2645 H 1 <0> 0.0792 20 C17 -0.6099 -5.4783 -1.3935 C.3 1 <0> 0.1000 21 H2 -1.4000 -6.1755 -1.6723 H 1 <0> 0.0746 22 C18 0.7363 -6.2091 -1.3800 C.3 1 <0> 0.0386 23 H3 1.5329 -5.5016 -1.1498 H 1 <0> 0.0760 24 C19 0.6992 -7.3049 -0.3104 C.3 1 <0> 0.0499 25 H4 1.6720 -7.7938 -0.2559 H 1 <0> 0.0731 26 C20 0.3671 -6.6739 1.0443 C.3 1 <0> 0.0981 27 H5 1.1522 -5.9696 1.3194 H 1 <0> 0.0802 28 O3 -0.8813 -5.9844 0.9541 O.3 1 <0> -0.3221 29 C21 0.2694 -7.7698 2.1074 C.3 1 <0> 0.0903 30 O4 0.0751 -7.1724 3.3909 O.3 1 <0> -0.5670 31 O5 -0.3010 -8.2681 -0.6480 O.3 1 <0> -0.5400 32 O6 0.9741 -6.7966 -2.6608 O.3 1 <0> -0.5585 33 O7 -0.5635 -4.4067 -2.3377 O.3 1 <0> -0.5513 34 O8 -3.3016 -6.3705 0.0182 O.3 1 <0> -0.4641 35 O9 -5.9771 -2.4436 0.0436 O.3 1 <0> -0.4717 36 O10 3.5971 -0.6274 -0.0366 O.3 1 <0> -0.4834 37 O11 3.5446 2.1239 -0.0217 O.3 1 <0> -0.4849 38 H6 -0.9593 1.9201 0.0260 H 1 <0> 0.1453 39 H7 1.1515 3.1781 0.0081 H 1 <0> 0.1466 40 H8 1.2430 -1.7630 -0.0205 H 1 <0> 0.1440 41 H9 -2.4342 1.0076 0.0222 H 1 <0> 0.1645 42 H10 -5.5400 -5.0224 0.0355 H 1 <0> 0.1516 43 H11 -0.5729 -8.4231 1.8794 H 1 <0> 0.0690 44 H12 1.1902 -8.3531 2.1137 H 1 <0> 0.0594 45 H13 0.0042 -7.8097 4.1147 H 1 <0> 0.3834 46 H14 -0.1553 -8.7048 -1.4984 H 1 <0> 0.3810 47 H15 1.8112 -7.2766 -2.7240 H 1 <0> 0.3861 48 H16 -0.3885 -4.6898 -3.2456 H 1 <0> 0.3887 49 H17 -3.2809 -6.7620 -0.8658 H 1 <0> 0.3951 50 H18 -6.3379 -2.2705 -0.8367 H 1 <0> 0.4030 51 H19 3.9502 -0.8223 0.8423 H 1 <0> 0.3907 52 H20 3.8907 2.3221 0.8592 H 1 <0> 0.3942 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 43 1 47 29 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC04963991 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1776 1.4240 -0.3548 C.ar 1 <0> -0.0709 2 C2 0.9956 2.1478 -0.3473 C.ar 1 <0> -0.1309 3 C3 2.2179 1.4935 -0.2873 C.ar 1 <0> 0.1088 4 C4 2.2652 0.1011 -0.2338 C.ar 1 <0> 0.0799 5 C5 1.0938 -0.6306 -0.2409 C.ar 1 <0> -0.0894 6 C6 -0.1377 0.0284 -0.3014 C.ar 1 <0> -0.0645 7 C7 -1.3920 -0.7478 -0.3088 C.2 1 <0> 0.2049 8 C8 -2.5748 -0.0792 -0.3738 C.2 1 <0> -0.3053 9 C9 -3.7881 -0.8072 -0.3819 C.2 1 <0> 0.4245 10 O1 -4.8673 -0.2402 -0.4398 O.2 1 <0> -0.4534 11 C10 -3.6978 -2.2757 -0.3182 C.ar 1 <0> -0.2720 12 C11 -4.8475 -3.0758 -0.3219 C.ar 1 <0> 0.2252 13 C12 -4.7200 -4.4511 -0.2613 C.ar 1 <0> -0.2143 14 C13 -3.4588 -5.0337 -0.1969 C.ar 1 <0> 0.2420 15 C14 -2.3169 -4.2479 -0.1930 C.ar 1 <0> -0.1539 16 C15 -2.4246 -2.8671 -0.2536 C.ar 1 <0> 0.1939 17 O2 -1.3225 -2.0875 -0.2566 O.3 1 <0> -0.2184 18 C16 -0.9578 -4.8949 -0.1223 C.3 1 <0> 0.1582 19 H1 -0.1938 -4.1665 -0.3944 H 1 <0> 0.0959 20 C17 -0.7032 -5.3935 1.3026 C.3 1 <0> 0.0895 21 H2 -0.6970 -4.5469 1.9891 H 1 <0> 0.0725 22 C18 0.6536 -6.1027 1.3523 C.3 1 <0> 0.0400 23 H3 0.8163 -6.5092 2.3505 H 1 <0> 0.0686 24 C19 0.6598 -7.2417 0.3280 C.3 1 <0> 0.0525 25 H4 -0.0991 -7.9767 0.5960 H 1 <0> 0.0889 26 C20 0.3526 -6.6716 -1.0593 C.3 1 <0> 0.1111 27 H5 0.3135 -7.4836 -1.7854 H 1 <0> 0.1170 28 O3 -0.9078 -5.9989 -1.0282 O.3 1 <0> -0.3432 29 C21 1.4492 -5.6823 -1.4587 C.3 1 <0> 0.0327 30 O4 1.2463 -5.2666 -2.8107 O.3 1 <0> -0.5707 31 O5 1.9454 -7.8655 0.3153 O.3 1 <0> -0.5575 32 O6 1.6915 -5.1714 1.0404 O.3 1 <0> -0.5509 33 O7 -1.7351 -6.3071 1.6803 O.3 1 <0> -0.5170 34 O8 -3.3450 -6.3851 -0.1369 O.3 1 <0> -0.4563 35 O9 -6.0773 -2.5052 -0.3839 O.3 1 <0> -0.4729 36 O10 3.4649 -0.5368 -0.1750 O.3 1 <0> -0.4824 37 O11 3.3712 2.2115 -0.2811 O.3 1 <0> -0.4847 38 H6 -1.1277 1.9358 -0.3975 H 1 <0> 0.1450 39 H7 0.9634 3.2265 -0.3887 H 1 <0> 0.1465 40 H8 1.1290 -1.7092 -0.2002 H 1 <0> 0.1453 41 H9 -2.5877 0.9998 -0.4185 H 1 <0> 0.1645 42 H10 -5.6020 -5.0744 -0.2637 H 1 <0> 0.1503 43 H11 1.4115 -4.8133 -0.8018 H 1 <0> 0.0830 44 H12 2.4231 -6.1637 -1.3689 H 1 <0> 0.0591 45 H13 1.9064 -4.6371 -3.1319 H 1 <0> 0.3794 46 H14 2.2066 -8.2454 1.1653 H 1 <0> 0.3834 47 H15 2.5798 -5.5534 1.0533 H 1 <0> 0.3872 48 H16 -1.6370 -6.6636 2.5738 H 1 <0> 0.3721 49 H17 -3.2840 -6.8135 -1.0017 H 1 <0> 0.3986 50 H18 -6.4059 -2.3758 -1.2841 H 1 <0> 0.4032 51 H19 3.7862 -0.6882 0.7244 H 1 <0> 0.3907 52 H20 3.6796 2.4527 0.6031 H 1 <0> 0.3942 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 43 1 47 29 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC18847036 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0258 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3163 3 C2 -1.2004 -0.6375 0.0101 C.ar 1 <0> 0.1344 4 C3 -2.3737 0.1040 0.0196 C.ar 1 <0> -0.2084 5 C4 -3.5956 -0.5359 0.0282 C.ar 1 <0> -0.0656 6 C5 -3.6513 -1.9286 0.0270 C.ar 1 <0> -0.0693 7 C6 -2.4713 -2.6704 0.0171 C.ar 1 <0> -0.0474 8 C7 -1.2525 -2.0246 0.0031 C.ar 1 <0> -0.1502 9 C8 -4.9636 -2.6200 0.0368 C.2 1 <0> -0.2344 10 C9 -5.8171 -2.5128 -1.0152 C.2 1 <0> 0.1267 11 O2 -6.9995 -3.1308 -1.0515 O.3 1 <0> -0.2170 12 C10 -7.5640 -3.6477 0.0568 C.ar 1 <0> 0.1589 13 C11 -8.9080 -3.9984 0.0689 C.ar 1 <0> -0.1710 14 C12 -9.4687 -4.5366 1.2145 C.ar 1 <0> 0.1731 15 C13 -8.6979 -4.7317 2.3589 C.ar 1 <0> -0.1711 16 C14 -7.3757 -4.3886 2.3656 C.ar 1 <0> -0.0141 17 C15 -6.7981 -3.8418 1.2201 C.ar 1 <0> -0.2286 18 C16 -5.3757 -3.4479 1.1863 C.2 1 <0> 0.4296 19 O3 -4.5902 -3.7827 2.0563 O.2 1 <0> -0.4471 20 O4 -10.7826 -4.8774 1.2232 O.3 1 <0> -0.4915 21 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1019 22 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0567 23 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0567 24 H4 -2.3299 1.1831 0.0205 H 1 <0> 0.1316 25 H5 -4.5082 0.0416 0.0363 H 1 <0> 0.1264 26 H6 -2.5112 -3.7497 0.0161 H 1 <0> 0.1306 27 H7 -0.3379 -2.5987 -0.0087 H 1 <0> 0.1347 28 H8 -5.5266 -1.9016 -1.8569 H 1 <0> 0.2003 29 H9 -9.5140 -3.8511 -0.8128 H 1 <0> 0.1511 30 H10 -9.1479 -5.1557 3.2444 H 1 <0> 0.1439 31 H11 -6.7804 -4.5401 3.2539 H 1 <0> 0.1472 32 H12 -10.9546 -5.7878 0.9465 H 1 <0> 0.4025 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 26 1 16 8 27 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 28 1 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 29 1 26 14 15 ar 27 14 20 1 28 15 16 ar 29 15 30 1 30 16 17 ar 31 16 31 1 32 17 18 1 33 18 19 2 34 20 32 1 @MOLECULE ZINC03869842 28 29 0 0 0 SMALL USER_CHARGES 1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2900 2 C2 -0.0162 1.3460 0.0094 C.2 1 <0> 0.1750 3 N1 1.1632 2.0398 0.0019 N.am 1 <0> -0.5329 4 C3 2.3408 1.3893 -0.0133 C.2 1 <0> 0.6989 5 O1 3.3769 2.0255 -0.0202 O.2 1 <0> -0.5243 6 N2 2.3881 0.0441 -0.0205 N.am 1 <0> -0.6642 7 H1 3.2722 -0.4231 -0.0311 H 1 <0> 0.4375 8 C4 1.2481 -0.6760 -0.0135 C.2 1 <0> 0.5490 9 O2 1.2900 -1.8931 -0.0200 O.2 1 <0> -0.5137 10 C5 1.1434 3.5046 0.0095 C.3 1 <0> 0.3076 11 H2 0.1182 3.8689 -0.0569 H 1 <0> 0.1226 12 C6 1.8266 4.0451 1.2909 C.3 1 <0> -0.1967 13 C7 2.2698 5.4558 0.8161 C.3 1 <0> 0.0819 14 H3 3.1492 5.7915 1.3656 H 1 <0> 0.0917 15 C8 2.6111 5.2093 -0.6692 C.3 1 <0> 0.1016 16 H4 3.6866 5.0761 -0.7858 H 1 <0> 0.1058 17 O3 1.9269 4.0194 -1.0789 O.3 1 <0> -0.3535 18 C9 2.1406 6.3953 -1.5136 C.3 1 <0> 0.0760 19 O4 2.5542 6.2091 -2.8687 O.3 1 <0> -0.5694 20 O5 1.2031 6.3981 0.9432 O.3 1 <0> -0.5554 21 H5 -0.9215 -0.5639 0.0075 H 1 <0> 0.1748 22 H6 -0.9573 1.8758 0.0168 H 1 <0> 0.1806 23 H7 1.1170 4.1131 2.1155 H 1 <0> 0.0993 24 H8 2.6870 3.4344 1.5648 H 1 <0> 0.1080 25 H9 1.0535 6.4628 -1.4715 H 1 <0> 0.0597 26 H10 2.5771 7.3148 -1.1236 H 1 <0> 0.0615 27 H11 2.2895 6.9249 -3.4626 H 1 <0> 0.3813 28 H12 0.9516 6.5865 1.8578 H 1 <0> 0.3874 @BOND 1 1 8 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC03869846 35 37 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 4.0140 1.7333 -0.8839 C.2 1 <0> 0.2533 2 N1 5.3098 1.6166 -0.9398 N.2 1 <0> -0.4364 3 C2 5.7319 0.8541 0.0955 C.2 1 <0> -0.1164 4 C3 4.6089 0.4914 0.8291 C.2 1 <0> 0.2605 5 N2 3.5403 1.0476 0.1958 N.pl3 1 <0> -0.4350 6 C4 2.1375 0.9355 0.6032 C.3 1 <0> 0.2915 7 H1 2.0511 0.9636 1.6894 H 1 <0> 0.1106 8 C5 1.5075 -0.3633 0.0389 C.3 1 <0> -0.1919 9 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0818 10 H2 -0.5057 -0.3973 0.8827 H 1 <0> 0.0797 11 C7 -0.0188 1.5368 0.0105 C.3 1 <0> 0.0842 12 H3 -0.5188 1.8957 0.9101 H 1 <0> 0.0935 13 O1 1.3477 1.9827 -0.0002 O.3 1 <0> -0.3409 14 C8 -0.7446 2.0541 -1.2331 C.3 1 <0> 0.1461 15 O2 -0.8614 3.4764 -1.1593 O.3 1 <0> -0.7585 16 P1 -1.5734 4.3582 -2.3028 P.3 1 <0> 2.1358 17 O3 -2.9454 3.8530 -2.5327 O.2 1 <0> -1.1673 18 O4 -0.6028 -0.5059 -1.1914 O.3 1 <0> -0.5351 19 N3 4.7708 -0.2851 1.9476 N.2 1 <0> -0.5188 20 H4 7.9861 -0.6858 2.0001 H 1 <0> 0.4212 21 C9 6.0091 -0.6901 2.3334 C.2 1 <0> 0.5737 22 N4 7.0980 -0.3666 1.6695 N.am 1 <0> -0.6411 23 C10 7.0412 0.3831 0.5577 C.2 1 <0> 0.5865 24 O5 8.0594 0.6776 -0.0485 O.2 1 <0> -0.5090 25 N5 6.1283 -1.4646 3.4562 N.pl3 1 <0> -0.7467 26 H5 3.4076 2.2878 -1.5848 H 1 <0> 0.2346 27 H6 1.6901 -1.2059 0.7059 H 1 <0> 0.0921 28 H7 1.8818 -0.5738 -0.9630 H 1 <0> 0.0965 29 H8 -0.1784 1.7817 -2.1238 H 1 <0> 0.0467 30 H9 -1.7387 1.6100 -1.2846 H 1 <0> 0.0588 31 H10 -0.6168 -1.4711 -1.2494 H 1 <0> 0.3725 32 H11 5.7678 -0.9662 4.2447 H 1 <0> 0.3808 33 H12 7.0034 -1.7638 3.7483 H 1 <0> 0.3784 34 O6 -1.6398 5.8961 -1.8310 O.3 1 <0> -1.1816 35 O7 -0.7266 4.2517 -3.6679 O.3 1 <0> -1.1999 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 27 1 15 8 28 1 16 9 10 1 17 9 11 1 18 9 18 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 29 1 24 14 30 1 25 15 16 1 26 16 17 2 27 16 34 1 28 16 35 1 29 18 31 1 30 19 21 2 31 20 22 1 32 21 22 1 33 21 25 1 34 22 23 am 35 23 24 2 36 25 33 1 37 25 32 1 @MOLECULE ZINC03869847 35 37 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -3.8530 1.9898 -0.1919 C.2 1 <0> 0.2372 2 N1 -5.0700 1.8870 0.2598 N.2 1 <0> -0.4323 3 C2 -5.1127 2.3514 1.5302 C.2 1 <0> -0.1194 4 C3 -3.8273 2.7580 1.8671 C.2 1 <0> 0.2605 5 N2 -3.0523 2.5280 0.7722 N.pl3 1 <0> -0.4500 6 C4 -1.6182 2.8025 0.6532 C.3 1 <0> 0.2852 7 H1 -1.3698 3.7161 1.1932 H 1 <0> 0.1309 8 C5 -0.8095 1.6208 1.2227 C.3 1 <0> -0.1841 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0769 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0852 11 C7 -0.8335 1.6344 -1.1869 C.3 1 <0> 0.0722 12 H3 -1.6949 0.9969 -1.3858 H 1 <0> 0.0925 13 O1 -1.2597 2.9373 -0.7323 O.3 1 <0> -0.3215 14 C8 0.0459 1.7586 -2.4327 C.3 1 <0> 0.1455 15 O2 -0.7582 2.1542 -3.5458 O.3 1 <0> -0.7575 16 P1 -0.1599 2.3810 -5.0232 P.3 1 <0> 2.1343 17 O3 0.9502 3.3579 -4.9612 O.2 1 <0> -1.1645 18 O4 1.3161 1.6115 -0.0019 O.3 1 <0> -0.5357 19 N3 -3.6006 3.2666 3.1201 N.2 1 <0> -0.5479 20 H4 -6.5528 3.0754 4.4426 H 1 <0> 0.4274 21 C9 -4.6139 3.3619 4.0203 C.2 1 <0> 0.5718 22 N4 -5.8435 2.9840 3.7437 N.am 1 <0> -0.6184 23 C10 -6.1653 2.4783 2.5429 C.2 1 <0> 0.5888 24 O5 -7.3104 2.1317 2.2988 O.2 1 <0> -0.5069 25 N5 -4.3452 3.8705 5.2627 N.pl3 1 <0> -0.7492 26 H5 -3.5277 1.6942 -1.1785 H 1 <0> 0.2288 27 H6 -1.4783 0.8517 1.6090 H 1 <0> 0.0885 28 H7 -0.1304 1.9642 2.0031 H 1 <0> 0.0994 29 H8 0.8189 2.5072 -2.2587 H 1 <0> 0.0568 30 H9 0.5127 0.7969 -2.6453 H 1 <0> 0.0532 31 H10 1.8549 1.3327 0.7511 H 1 <0> 0.3716 32 H11 -4.9011 4.6875 5.4158 H 1 <0> 0.3684 33 H12 -3.4449 4.1543 5.4863 H 1 <0> 0.3927 34 O6 0.3882 0.9818 -5.6009 O.3 1 <0> -1.2013 35 O7 -1.3172 2.9445 -5.9903 O.3 1 <0> -1.1790 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 27 1 15 8 28 1 16 9 10 1 17 9 11 1 18 9 18 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 29 1 24 14 30 1 25 15 16 1 26 16 17 2 27 16 34 1 28 16 35 1 29 18 31 1 30 19 21 2 31 20 22 1 32 21 22 1 33 21 25 1 34 22 23 am 35 23 24 2 36 25 33 1 37 25 32 1 @MOLECULE ZINC00157067 21 21 0 0 0 SMALL USER_CHARGES 2-(4-methoxyphenyl)acetic acid @ATOM 1 C1 -6.0536 -2.1998 -1.2545 C.3 1 <0> 0.0272 2 O1 -5.5602 -1.7785 0.0187 O.3 1 <0> -0.3238 3 C2 -4.5396 -0.8811 0.0188 C.ar 1 <0> 0.0999 4 C3 -4.0120 -0.4290 1.2196 C.ar 1 <0> -0.1481 5 C4 -2.9743 0.4829 1.2169 C.ar 1 <0> -0.0776 6 C5 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0624 7 C6 -2.9894 0.5002 -1.1792 C.ar 1 <0> -0.0781 8 C7 -4.0234 -0.4159 -1.1819 C.ar 1 <0> -0.2034 9 C8 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1289 10 C9 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4641 11 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6308 12 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7743 13 H1 -6.8719 -2.9207 -1.1104 H 1 <0> 0.0945 14 H2 -5.2413 -2.6760 -1.8232 H 1 <0> 0.0534 15 H3 -6.4274 -1.3270 -1.8099 H 1 <0> 0.0516 16 H4 -4.4124 -0.7894 2.1556 H 1 <0> 0.1235 17 H5 -2.5630 0.8349 2.1514 H 1 <0> 0.1237 18 H6 -2.5903 0.8663 -2.1136 H 1 <0> 0.1187 19 H7 -4.4324 -0.7664 -2.1180 H 1 <0> 0.1206 20 H8 -1.4006 2.5761 -0.8755 H 1 <0> 0.0748 21 H9 -1.3921 2.5664 0.9207 H 1 <0> 0.0755 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 18 1 16 8 19 1 17 9 10 1 18 9 20 1 19 9 21 1 20 10 11 2 21 10 12 1 @MOLECULE ZINC03869848 35 37 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.2379 -0.4145 -0.0120 C.2 1 <0> 0.2434 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4371 3 C2 -0.0163 1.3490 0.0095 C.2 1 <0> -0.1200 4 C3 1.3040 1.7823 -0.0008 C.2 1 <0> 0.2679 5 N2 2.0760 0.6616 -0.0142 N.pl3 1 <0> -0.4361 6 C4 3.5403 0.6187 -0.0293 C.3 1 <0> 0.2934 7 H1 3.9361 1.4409 -0.6256 H 1 <0> 0.1178 8 C5 4.0953 0.6866 1.4157 C.3 1 <0> -0.1900 9 C6 5.4760 -0.0029 1.2327 C.3 1 <0> 0.0803 10 H2 6.2237 0.7092 0.8837 H 1 <0> 0.0884 11 C7 5.1751 -1.0595 0.1481 C.3 1 <0> 0.0883 12 H3 5.0032 -2.0302 0.6132 H 1 <0> 0.1056 13 O1 3.9969 -0.6397 -0.5500 O.3 1 <0> -0.3420 14 C8 6.3507 -1.1522 -0.8266 C.3 1 <0> 0.1260 15 O2 6.1114 -2.2048 -1.7629 O.3 1 <0> -0.7500 16 P1 7.1449 -2.5858 -2.9371 P.3 1 <0> 2.1322 17 O3 7.4343 -1.3828 -3.7492 O.2 1 <0> -1.1649 18 O4 5.8988 -0.6266 2.4469 O.3 1 <0> -0.5439 19 N3 1.5590 3.1296 0.0040 N.2 1 <0> -0.5187 20 H4 -1.4394 4.3581 0.0369 H 1 <0> 0.4215 21 C9 0.5376 4.0255 0.0190 C.2 1 <0> 0.5768 22 N4 -0.7256 3.6578 0.0295 N.am 1 <0> -0.6413 23 C10 -1.0759 2.3621 0.0304 C.2 1 <0> 0.5876 24 O5 -2.2520 2.0341 0.0454 O.2 1 <0> -0.5113 25 N5 0.8343 5.3621 0.0233 N.pl3 1 <0> -0.7447 26 H5 1.5510 -1.4480 -0.0206 H 1 <0> 0.2285 27 H6 4.2107 1.7195 1.7441 H 1 <0> 0.0956 28 H7 3.4649 0.1252 2.1054 H 1 <0> 0.0942 29 H8 6.4552 -0.2077 -1.3607 H 1 <0> 0.0403 30 H9 7.2664 -1.3597 -0.2729 H 1 <0> 0.0534 31 H10 6.0999 -0.0045 3.1594 H 1 <0> 0.3774 32 H11 1.3747 5.5809 0.8358 H 1 <0> 0.3808 33 H12 0.1193 6.0176 0.0339 H 1 <0> 0.3790 34 O6 8.5120 -3.1382 -2.2904 O.3 1 <0> -1.2004 35 O7 6.4968 -3.7230 -3.8745 O.3 1 <0> -1.1780 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 27 1 15 8 28 1 16 9 10 1 17 9 11 1 18 9 18 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 29 1 24 14 30 1 25 15 16 1 26 16 17 2 27 16 34 1 28 16 35 1 29 18 31 1 30 19 21 2 31 20 22 1 32 21 22 1 33 21 25 1 34 22 23 am 35 23 24 2 36 25 33 1 37 25 32 1 @MOLECULE ZINC03869850 16 16 0 0 0 SMALL USER_CHARGES 2,6-dioxohexahydropyrimidine-4-carboxylic acid @ATOM 1 C1 1.3156 -0.7401 0.0866 C.3 1 <0> -0.1381 2 C2 2.3903 0.0627 -0.6502 C.3 1 <0> 0.0851 3 H1 3.3747 -0.3314 -0.3981 H 1 <0> 0.1127 4 N1 2.3106 1.4689 -0.2503 N.am 1 <0> -0.7008 5 C3 1.1260 2.0486 0.0023 C.2 1 <0> 0.7258 6 O1 1.0861 3.2418 0.2300 O.2 1 <0> -0.5831 7 N2 -0.0162 1.3414 0.0094 N.am 1 <0> -0.6694 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5337 9 O2 -1.0369 -0.6243 -0.0730 O.2 1 <0> -0.5150 10 C5 2.1701 -0.0498 -2.1368 C.2 1 <0> 0.4472 11 O3 1.6218 0.8449 -2.7357 O.co2 1 <0> -0.6166 12 H2 1.6010 -0.8568 1.1321 H 1 <0> 0.1066 13 H3 1.2131 -1.7223 -0.3748 H 1 <0> 0.1275 14 H4 3.1251 1.9891 -0.1667 H 1 <0> 0.4175 15 H5 -0.8668 1.8076 0.0159 H 1 <0> 0.4199 16 O4 2.5833 -1.1439 -2.7955 O.co2 1 <0> -0.7529 @BOND 1 1 8 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 am 9 4 14 1 10 5 6 2 11 5 7 am 12 7 8 am 13 7 15 1 14 8 9 2 15 10 11 2 16 10 16 1 @MOLECULE ZINC03830396 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1533 1.4364 0.0190 C.3 1 <0> 0.0902 2 N1 -0.0855 -0.0270 0.0064 N.pl3 1 <0> -0.3714 3 C2 -0.0452 -0.8388 -1.0765 C.2 1 <0> 0.2258 4 N2 0.0109 -2.0752 -0.6311 N.2 1 <0> -0.3347 5 N3 0.0084 -2.0912 0.6530 N.2 1 <0> -0.0333 6 N4 -0.0422 -0.8892 1.1160 N.2 1 <0> -0.0955 7 S1 -0.0648 -0.3341 -2.7646 S.3 1 <0> 0.0274 8 C3 0.0099 -1.8927 -3.6896 C.3 1 <0> -0.0356 9 C4 -0.0003 -1.6006 -5.1679 C.2 1 <0> -0.2178 10 C5 1.1711 -1.6774 -5.7824 C.2 1 <0> 0.1707 11 N5 1.2689 -1.4708 -7.1692 N.am 1 <0> -0.5530 12 C6 0.2580 -0.8334 -8.0525 C.3 1 <0> 0.1189 13 H1 0.2908 0.2551 -8.0985 H 1 <0> 0.1361 14 C7 0.9493 -1.5480 -9.1938 C.3 1 <0> 0.1314 15 H2 0.4557 -2.4683 -9.5059 H 1 <0> 0.1662 16 C8 2.0565 -1.7538 -8.1965 C.2 1 <0> 0.5275 17 O1 3.2256 -2.0616 -8.2951 O.2 1 <0> -0.4524 18 N6 1.3059 -0.6760 -10.3158 N.am 1 <0> -0.7032 19 C9 1.4463 -1.1927 -11.5526 C.2 1 <0> 0.4983 20 O2 1.2775 -2.3795 -11.7368 O.2 1 <0> -0.5144 21 C10 1.8131 -0.2957 -12.7067 C.3 1 <0> 0.1425 22 H3 1.0970 0.5235 -12.7720 H 1 <0> 0.1371 23 C11 3.1961 0.2620 -12.4897 C.ar 1 <0> -0.1258 24 C12 4.3041 -0.4654 -12.8823 C.ar 1 <0> -0.1012 25 C13 5.5728 0.0462 -12.6832 C.ar 1 <0> -0.1118 26 C14 5.7335 1.2853 -12.0920 C.ar 1 <0> -0.1111 27 C15 4.6254 2.0131 -11.7002 C.ar 1 <0> -0.1141 28 C16 3.3566 1.5034 -11.9032 C.ar 1 <0> -0.1088 29 O3 1.7880 -1.0481 -13.9214 O.3 1 <0> -0.5277 30 S2 -1.3592 -1.5139 -7.5485 S.3 1 <0> -0.2126 31 C17 -1.3314 -1.2658 -5.7594 C.3 1 <0> -0.0241 32 C18 2.3828 -1.9819 -5.0043 C.2 1 <0> 0.5285 33 O4 2.7811 -3.1356 -4.9188 O.co2 1 <0> -0.6550 34 O5 2.9918 -1.0814 -4.4431 O.co2 1 <0> -0.6507 35 H4 0.8564 1.8469 0.0195 H 1 <0> 0.0929 36 H5 -0.6861 1.7831 -0.8665 H 1 <0> 0.1000 37 H6 -0.6808 1.7679 0.9134 H 1 <0> 0.1021 38 H7 0.9251 -2.4253 -3.4308 H 1 <0> 0.1187 39 H8 -0.8529 -2.5081 -3.4349 H 1 <0> 0.1031 40 H9 1.4408 0.2732 -10.1685 H 1 <0> 0.4080 41 H10 4.1786 -1.4335 -13.3443 H 1 <0> 0.1229 42 H11 6.4385 -0.5224 -12.9893 H 1 <0> 0.1262 43 H12 6.7247 1.6847 -11.9358 H 1 <0> 0.1248 44 H13 4.7510 2.9811 -11.2380 H 1 <0> 0.1268 45 H14 2.4908 2.0736 -11.6005 H 1 <0> 0.1264 46 H15 2.4021 -1.7950 -13.9342 H 1 <0> 0.3852 47 H16 -2.0933 -1.8937 -5.2975 H 1 <0> 0.1217 48 H17 -1.5601 -0.2207 -5.5510 H 1 <0> 0.0947 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 7 1 9 4 5 1 10 5 6 2 11 7 8 1 12 8 9 1 13 8 38 1 14 8 39 1 15 9 31 1 16 9 10 2 17 10 11 1 18 10 32 1 19 11 16 am 20 11 12 1 21 12 13 1 22 12 14 1 23 12 30 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 2 28 18 19 am 29 18 40 1 30 19 20 2 31 19 21 1 32 21 22 1 33 21 23 1 34 21 29 1 35 23 28 ar 36 23 24 ar 37 24 25 ar 38 24 41 1 39 25 26 ar 40 25 42 1 41 26 27 ar 42 26 43 1 43 27 28 ar 44 27 44 1 45 28 45 1 46 29 46 1 47 30 31 1 48 31 47 1 49 31 48 1 50 32 33 2 51 32 34 1 @MOLECULE ZINC03830395 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1549 1.4196 0.0256 C.3 1 <0> 0.0897 2 N1 -0.0883 -0.0438 0.0092 N.pl3 1 <0> -0.3708 3 C2 -0.0480 -0.8528 -1.0758 C.2 1 <0> 0.2245 4 N2 0.0068 -2.0905 -0.6334 N.2 1 <0> -0.3356 5 N3 0.0034 -2.1097 0.6506 N.2 1 <0> -0.0340 6 N4 -0.0465 -0.9089 1.1166 N.2 1 <0> -0.0957 7 S1 -0.0661 -0.3437 -2.7625 S.3 1 <0> 0.0359 8 C3 0.0079 -1.9001 -3.6915 C.3 1 <0> -0.0379 9 C4 -0.0011 -1.6041 -5.1691 C.2 1 <0> -0.2180 10 C5 1.1711 -1.6775 -5.7824 C.2 1 <0> 0.1701 11 N5 1.2856 -1.3746 -7.1502 N.am 1 <0> -0.5522 12 C6 0.1830 -1.2866 -8.1425 C.3 1 <0> 0.1196 13 H1 -0.1249 -2.2312 -8.5909 H 1 <0> 0.1361 14 C7 1.1337 -0.4561 -8.9778 C.3 1 <0> 0.1324 15 H2 0.9746 0.6190 -8.8951 H 1 <0> 0.1655 16 C8 2.1848 -0.9939 -8.0457 C.2 1 <0> 0.5270 17 O1 3.3952 -1.0559 -8.0953 O.2 1 <0> -0.4541 18 N6 1.2678 -0.9142 -10.3629 N.am 1 <0> -0.7030 19 C9 1.6404 -0.0482 -11.3260 C.2 1 <0> 0.4994 20 O2 1.8647 1.1103 -11.0461 O.2 1 <0> -0.5143 21 C10 1.7783 -0.5195 -12.7508 C.3 1 <0> 0.1397 22 H3 2.4623 -1.3674 -12.7884 H 1 <0> 0.1378 23 C11 0.4288 -0.9391 -13.2740 C.ar 1 <0> -0.1217 24 C12 -0.4267 0.0031 -13.8137 C.ar 1 <0> -0.1032 25 C13 -1.6646 -0.3818 -14.2936 C.ar 1 <0> -0.1136 26 C14 -2.0469 -1.7089 -14.2342 C.ar 1 <0> -0.1131 27 C15 -1.1910 -2.6512 -13.6953 C.ar 1 <0> -0.1137 28 C16 0.0486 -2.2670 -13.2193 C.ar 1 <0> -0.1082 29 O3 2.2922 0.5431 -13.5563 O.3 1 <0> -0.5255 30 S2 -1.1669 -0.3706 -7.3233 S.3 1 <0> -0.2151 31 C17 -1.3321 -1.2700 -5.7612 C.3 1 <0> -0.0240 32 C18 2.3661 -2.0801 -5.0232 C.2 1 <0> 0.5285 33 O4 2.7214 -3.2508 -5.0172 O.co2 1 <0> -0.6589 34 O5 3.0042 -1.2440 -4.3982 O.co2 1 <0> -0.6470 35 H4 0.8552 1.8292 0.0278 H 1 <0> 0.0934 36 H5 -0.6867 1.7690 -0.8593 H 1 <0> 0.1005 37 H6 -0.6826 1.7493 0.9205 H 1 <0> 0.1021 38 H7 0.9225 -2.4341 -3.4334 H 1 <0> 0.1186 39 H8 -0.8556 -2.5154 -3.4389 H 1 <0> 0.1013 40 H9 1.0883 -1.8408 -10.5868 H 1 <0> 0.4084 41 H10 -0.1281 1.0400 -13.8602 H 1 <0> 0.1232 42 H11 -2.3333 0.3545 -14.7147 H 1 <0> 0.1255 43 H12 -3.0143 -2.0095 -14.6085 H 1 <0> 0.1242 44 H13 -1.4898 -3.6880 -13.6486 H 1 <0> 0.1270 45 H14 0.7188 -3.0038 -12.8016 H 1 <0> 0.1277 46 H15 1.7334 1.3322 -13.5696 H 1 <0> 0.3834 47 H16 -1.8822 -2.1934 -5.9422 H 1 <0> 0.0969 48 H17 -1.8917 -0.6575 -5.0543 H 1 <0> 0.1209 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 7 1 9 4 5 1 10 5 6 2 11 7 8 1 12 8 9 1 13 8 38 1 14 8 39 1 15 9 31 1 16 9 10 2 17 10 11 1 18 10 32 1 19 11 16 am 20 11 12 1 21 12 13 1 22 12 14 1 23 12 30 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 2 28 18 19 am 29 18 40 1 30 19 20 2 31 19 21 1 32 21 22 1 33 21 23 1 34 21 29 1 35 23 28 ar 36 23 24 ar 37 24 25 ar 38 24 41 1 39 25 26 ar 40 25 42 1 41 26 27 ar 42 26 43 1 43 27 28 ar 44 27 44 1 45 28 45 1 46 29 46 1 47 30 31 1 48 31 47 1 49 31 48 1 50 32 33 2 51 32 34 1 @MOLECULE ZINC28465423 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0251 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3079 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1025 4 C3 1.1733 0.1576 -2.0629 C.ar 1 <0> -0.1922 5 C4 1.7826 -0.4619 -3.1357 C.ar 1 <0> -0.0851 6 C5 1.8331 -1.8457 -3.2142 C.ar 1 <0> -0.0916 7 C6 1.2757 -2.6132 -2.2139 C.ar 1 <0> -0.0646 8 C7 0.6625 -1.9939 -1.1304 C.ar 1 <0> 0.0768 9 O2 0.1113 -2.7480 -0.1419 O.3 1 <0> -0.4833 10 C8 1.3208 -4.1170 -2.2489 C.3 1 <0> 0.0993 11 N1 1.6210 -4.5978 -3.6053 N.3 1 <0> -0.5195 12 C9 1.7800 -6.0604 -3.5952 C.3 1 <0> 0.0498 13 C10 1.7966 -6.5683 -5.0362 C.3 1 <0> -0.0771 14 C11 2.8352 -5.8097 -5.8229 C.ar 1 <0> -0.0347 15 C12 3.3118 -6.3666 -6.9999 C.ar 1 <0> -0.1961 16 C13 4.2652 -5.7023 -7.7511 C.ar 1 <0> 0.1072 17 C14 4.7444 -4.4691 -7.3187 C.ar 1 <0> 0.0742 18 C15 4.2651 -3.9197 -6.1439 C.ar 1 <0> -0.1006 19 C16 3.3088 -4.5900 -5.3916 C.ar 1 <0> -0.0966 20 C17 2.8281 -3.9420 -4.1199 C.3 1 <0> 0.1282 21 H1 3.6157 -3.9921 -3.3681 H 1 <0> 0.0593 22 C18 2.5015 -2.4737 -4.4092 C.3 1 <0> -0.0630 23 O3 5.6813 -3.8070 -8.0490 O.3 1 <0> -0.4856 24 O4 4.7315 -6.2512 -8.9047 O.3 1 <0> -0.3073 25 C19 4.1930 -7.5194 -9.2838 C.3 1 <0> 0.0245 26 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0561 27 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0559 28 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1021 29 H5 1.1385 1.2357 -2.0085 H 1 <0> 0.1337 30 H6 2.2230 0.1357 -3.9201 H 1 <0> 0.1293 31 H7 -0.8171 -2.9741 -0.2910 H 1 <0> 0.3856 32 H8 2.0926 -4.4689 -1.5644 H 1 <0> 0.0567 33 H9 0.3552 -4.5123 -1.9336 H 1 <0> 0.0944 34 H10 2.7178 -6.3220 -3.1053 H 1 <0> 0.0431 35 H11 0.9471 -6.5141 -3.0581 H 1 <0> 0.0862 36 H12 2.0390 -7.6310 -5.0442 H 1 <0> 0.0829 37 H13 0.8160 -6.4155 -5.4868 H 1 <0> 0.0898 38 H14 2.9373 -7.3236 -7.3318 H 1 <0> 0.1336 39 H15 4.6369 -2.9627 -5.8087 H 1 <0> 0.1375 40 H16 1.8342 -2.4146 -5.2689 H 1 <0> 0.0879 41 H17 3.4230 -1.9357 -4.6319 H 1 <0> 0.0819 42 H18 5.3119 -3.2082 -8.7123 H 1 <0> 0.3869 43 H19 4.6488 -7.8426 -10.2197 H 1 <0> 0.1022 44 H20 4.4046 -8.2516 -8.5046 H 1 <0> 0.0563 45 H21 3.1146 -7.4313 -9.4164 H 1 <0> 0.0562 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 22 1 13 6 7 ar 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 31 1 18 10 11 1 19 10 32 1 20 10 33 1 21 11 20 1 22 11 12 1 23 12 13 1 24 12 34 1 25 12 35 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 38 1 33 16 17 ar 34 16 24 1 35 17 18 ar 36 17 23 1 37 18 19 ar 38 18 39 1 39 19 20 1 40 20 21 1 41 20 22 1 42 22 40 1 43 22 41 1 44 23 42 1 45 24 25 1 46 25 43 1 47 25 44 1 48 25 45 1 @MOLECULE ZINC12358763 20 20 0 0 0 SMALL USER_CHARGES cyclohexanecarboxylic acid @ATOM 1 C1 -2.9042 1.5565 0.0381 C.3 1 <0> -0.1170 2 C2 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.1195 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0954 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1282 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0962 6 C6 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1178 7 C7 1.4011 1.6074 -0.0027 C.2 1 <0> 0.4625 8 O1 1.7782 2.3123 -0.9087 O.co2 1 <0> -0.6429 9 O2 2.2415 1.2890 0.9944 O.co2 1 <0> -0.7752 10 H1 -3.9362 1.1757 0.0459 H 1 <0> 0.0517 11 H2 -2.9192 2.6564 0.0441 H 1 <0> 0.0582 12 H3 -2.1732 -0.0368 -1.2268 H 1 <0> 0.0552 13 H4 -2.7201 1.4275 -2.1119 H 1 <0> 0.0529 14 H5 -0.2378 1.2380 -2.1365 H 1 <0> 0.0576 15 H6 -0.7676 2.6926 -1.2254 H 1 <0> 0.0591 16 H7 0.0179 -0.0138 0.0018 H 1 <0> 0.0656 17 H8 -0.1968 1.2148 2.1579 H 1 <0> 0.0661 18 H9 -0.7437 2.6791 1.2729 H 1 <0> 0.0526 19 H10 -2.6791 1.4045 2.1827 H 1 <0> 0.0536 20 H11 -2.1493 -0.0502 1.2718 H 1 <0> 0.0570 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 7 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 19 1 18 6 20 1 19 7 8 2 20 7 9 1 @MOLECULE ZINC12484881 27 26 0 0 0 SMALL USER_CHARGES (2S)-2-amino-5-guanidino-pentanoic acid @ATOM 1 C1 -0.9093 2.3659 -1.1653 C.3 1 <0> -0.1545 2 C2 -0.2185 2.3262 -2.5300 C.3 1 <0> -0.1303 3 C3 -1.0221 3.1566 -3.5328 C.3 1 <0> -0.0164 4 H1 -1.1573 4.1655 -3.1433 H 1 <0> 0.1418 5 C4 -0.2795 3.2190 -4.8426 C.2 1 <0> 0.4513 6 O1 -0.6006 2.4939 -5.7543 O.co2 1 <0> -0.6087 7 C5 -0.1057 1.5356 -0.1625 C.3 1 <0> 0.1001 8 C6 -1.2687 0.5359 1.7643 C.cat 1 <0> 0.7395 9 N1 -1.0816 -0.7255 1.2504 N.pl3 1 <0> -0.8066 10 N2 -1.9816 0.7055 2.9276 N.pl3 1 <0> -0.8112 11 H2 -1.9146 1.9544 -1.2549 H 1 <0> 0.0677 12 H3 -0.9686 3.3975 -0.8181 H 1 <0> 0.0964 13 H4 0.7868 2.7378 -2.4405 H 1 <0> 0.1223 14 H5 -0.1592 1.2947 -2.8772 H 1 <0> 0.0912 15 H6 -2.9097 3.0967 -4.3524 H 1 <0> 0.4401 16 H7 -2.2371 1.5961 -4.1048 H 1 <0> 0.4358 17 H8 -0.0464 0.5042 -0.5098 H 1 <0> 0.1047 18 H9 0.8997 1.9472 -0.0730 H 1 <0> 0.1187 19 H10 -0.4643 -0.8630 0.5149 H 1 <0> 0.4372 20 H11 -1.5671 -1.4780 1.6233 H 1 <0> 0.4413 21 H12 -2.1135 1.5954 3.2902 H 1 <0> 0.4389 22 H13 -2.3527 -0.0648 3.3856 H 1 <0> 0.4383 23 O2 0.7386 4.0799 -4.9966 O.co2 1 <0> -0.6930 24 N3 -2.3441 2.5331 -3.7199 N.4 1 <0> -0.6282 25 H14 -2.8191 2.4700 -2.8118 H 1 <0> 0.4143 26 N4 -0.7748 1.6344 1.1802 N.pl3 1 <0> -0.6868 27 H15 -0.8529 2.5445 1.6492 H 1 <0> 0.4562 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 24 1 11 5 6 2 12 5 23 1 13 7 17 1 14 7 18 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 26 2 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 15 24 1 24 16 24 1 25 24 25 1 26 26 27 1 @MOLECULE ZINC06665108 74 76 0 0 0 SMALL USER_CHARGES 6-[4-[2-(5-hydroxy-2-methylene-cyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethyl-hept-4-en-2-ol @ATOM 1 C1 6.3257 -6.8765 0.0533 C.3 1 <0> -0.1508 2 C2 4.8392 -6.7621 -0.2904 C.3 1 <0> -0.0531 3 H1 4.3345 -6.1694 0.4726 H 1 <0> 0.0776 4 C3 4.2283 -8.1387 -0.3427 C.2 1 <0> -0.1442 5 C4 3.2430 -8.4492 0.4629 C.2 1 <0> -0.1412 6 C5 2.6322 -9.8258 0.4105 C.3 1 <0> -0.0853 7 H2 3.1369 -10.4185 -0.3524 H 1 <0> 0.0720 8 C6 1.1457 -9.7114 0.0669 C.3 1 <0> -0.1474 9 C7 2.7900 -10.5059 1.7720 C.3 1 <0> 0.1346 10 C8 2.0815 -9.6739 2.8429 C.3 1 <0> -0.1425 11 C9 2.1698 -11.9035 1.7188 C.3 1 <0> -0.1825 12 O1 4.1784 -10.6127 2.0929 O.3 1 <0> -0.5557 13 C10 4.6814 -6.0820 -1.6518 C.3 1 <0> -0.0670 14 H3 5.1923 -6.6565 -2.4244 H 1 <0> 0.0714 15 C11 3.1791 -5.9228 -2.0036 C.3 1 <0> -0.1162 16 C12 2.9448 -4.4042 -2.2418 C.3 1 <0> -0.1169 17 C13 4.3391 -3.9032 -2.6253 C.3 1 <0> -0.0586 18 H4 4.5825 -4.1858 -3.6495 H 1 <0> 0.0845 19 C14 5.2274 -4.6635 -1.6002 C.3 1 <0> -0.0512 20 C15 6.6697 -4.4356 -1.9881 C.3 1 <0> -0.1081 21 C16 6.9872 -2.9512 -1.7416 C.3 1 <0> -0.1179 22 C17 6.0736 -2.0328 -2.5596 C.3 1 <0> -0.0909 23 C18 4.6182 -2.4474 -2.3965 C.2 1 <0> -0.0833 24 C19 3.6593 -1.5779 -2.0785 C.2 1 <0> -0.1510 25 C20 3.9910 -0.1670 -1.8667 C.2 1 <0> -0.1090 26 C21 3.0205 0.7130 -1.5449 C.2 1 <0> -0.0912 27 C22 3.3227 2.1807 -1.3171 C.3 1 <0> -0.1107 28 C23 2.6177 2.6247 -0.0313 C.3 1 <0> 0.1086 29 H5 3.0166 2.0628 0.8132 H 1 <0> 0.0567 30 C24 1.1150 2.3671 -0.1490 C.3 1 <0> -0.1110 31 C25 0.8503 0.8596 -0.2153 C.3 1 <0> -0.0801 32 C26 1.6115 0.2926 -1.3970 C.2 1 <0> -0.0884 33 C27 1.0377 -0.5443 -2.2612 C.2 1 <0> -0.1830 34 O2 2.8455 4.0198 0.1779 O.3 1 <0> -0.5676 35 C28 4.9937 -4.0828 -0.2041 C.3 1 <0> -0.1497 36 H6 6.8304 -7.4692 -0.7096 H 1 <0> 0.0529 37 H7 6.7676 -5.8808 0.0911 H 1 <0> 0.0655 38 H8 6.4382 -7.3610 1.0232 H 1 <0> 0.0540 39 H9 4.6029 -8.8694 -1.0443 H 1 <0> 0.1020 40 H10 2.8685 -7.7185 1.1645 H 1 <0> 0.1065 41 H11 0.6409 -9.1187 0.8298 H 1 <0> 0.0610 42 H12 1.0332 -9.2269 -0.9030 H 1 <0> 0.0576 43 H13 0.7038 -10.7071 0.0290 H 1 <0> 0.0599 44 H14 1.0225 -9.5924 2.5980 H 1 <0> 0.0717 45 H15 2.1940 -10.1584 3.8128 H 1 <0> 0.0603 46 H16 2.5234 -8.6782 2.8807 H 1 <0> 0.0642 47 H17 2.6745 -12.4963 0.9559 H 1 <0> 0.0569 48 H18 2.2823 -12.3881 2.6887 H 1 <0> 0.0637 49 H19 1.1108 -11.8221 1.4740 H 1 <0> 0.0693 50 H20 4.6910 -11.1283 1.4553 H 1 <0> 0.3728 51 H21 2.5618 -6.2715 -1.1757 H 1 <0> 0.0668 52 H22 2.9449 -6.4841 -2.9081 H 1 <0> 0.0613 53 H23 2.5975 -3.9192 -1.3295 H 1 <0> 0.0701 54 H24 2.2395 -4.2455 -3.0575 H 1 <0> 0.0632 55 H25 7.3205 -5.0598 -1.3758 H 1 <0> 0.0706 56 H26 6.8117 -4.6753 -3.0419 H 1 <0> 0.0622 57 H27 6.8593 -2.7318 -0.6815 H 1 <0> 0.0674 58 H28 8.0228 -2.7582 -2.0215 H 1 <0> 0.0610 59 H29 6.3482 -2.0933 -3.6127 H 1 <0> 0.0708 60 H30 6.1947 -1.0054 -2.2162 H 1 <0> 0.0706 61 H31 2.6379 -1.9136 -1.9771 H 1 <0> 0.1292 62 H32 5.0125 0.1687 -1.9681 H 1 <0> 0.1191 63 H33 4.3985 2.3224 -1.2136 H 1 <0> 0.0716 64 H34 2.9546 2.7665 -2.1594 H 1 <0> 0.0830 65 H35 0.7357 2.8417 -1.0540 H 1 <0> 0.0713 66 H36 0.6064 2.7865 0.7192 H 1 <0> 0.0743 67 H37 1.1938 0.3857 0.7043 H 1 <0> 0.0763 68 H38 -0.2169 0.6795 -0.3447 H 1 <0> 0.0779 69 H39 0.0058 -0.8340 -2.1284 H 1 <0> 0.1031 70 H40 1.6047 -0.9327 -3.0944 H 1 <0> 0.1072 71 H41 3.7791 4.2576 0.2619 H 1 <0> 0.3789 72 H42 3.9758 -4.3050 0.1162 H 1 <0> 0.0540 73 H43 5.7003 -4.5270 0.4971 H 1 <0> 0.0586 74 H44 5.1387 -3.0028 -0.2308 H 1 <0> 0.0624 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 12 1 21 10 44 1 22 10 45 1 23 10 46 1 24 11 47 1 25 11 48 1 26 11 49 1 27 12 50 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 16 53 1 36 16 54 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 35 1 42 20 21 1 43 20 55 1 44 20 56 1 45 21 22 1 46 21 57 1 47 21 58 1 48 22 23 1 49 22 59 1 50 22 60 1 51 23 24 2 52 24 25 1 53 24 61 1 54 25 26 2 55 25 62 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 63 1 60 27 64 1 61 28 29 1 62 28 30 1 63 28 34 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 67 1 69 31 68 1 70 32 33 2 71 33 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC01846606 18 18 0 0 0 SMALL USER_CHARGES 4-hydroxy-3-methyl-benzoic acid @ATOM 1 C1 2.4677 3.9410 -0.0013 C.3 1 <0> -0.1042 2 C2 1.1693 3.1762 0.0075 C.ar 1 <0> -0.1321 3 C3 -0.0285 3.8552 0.0230 C.ar 1 <0> -0.0725 4 C4 -1.2322 3.1448 0.0312 C.ar 1 <0> -0.1177 5 C5 -1.2145 1.7468 0.0173 C.ar 1 <0> -0.0682 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1592 7 C7 1.1825 1.7863 0.0004 C.ar 1 <0> 0.0901 8 O1 2.3651 1.1210 -0.0145 O.3 1 <0> -0.4995 9 C8 -2.5174 3.8678 0.0478 C.2 1 <0> 0.4890 10 O2 -2.5309 5.0828 0.0545 O.co2 1 <0> -0.6312 11 H1 2.7708 4.1306 -1.0310 H 1 <0> 0.0620 12 H2 2.3342 4.8897 0.5186 H 1 <0> 0.0639 13 H3 3.2374 3.3560 0.5021 H 1 <0> 0.0666 14 H4 -0.0379 4.9352 0.0286 H 1 <0> 0.1305 15 H5 -2.1424 1.1942 0.0184 H 1 <0> 0.1345 16 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1220 17 H7 2.6994 0.9329 -0.9022 H 1 <0> 0.3801 18 O3 -3.6767 3.1811 0.0557 O.co2 1 <0> -0.7541 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 9 1 11 5 6 ar 12 5 15 1 13 6 7 ar 14 6 16 1 15 7 8 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC28467872 52 55 0 0 0 SMALL USER_CHARGES (6S,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -5.1919 2.2870 1.0546 C.3 1 <0> 0.1052 2 N1 -3.8847 2.1038 0.4191 N.pl3 1 <0> -0.3786 3 C2 -3.1423 3.1924 0.0858 C.2 1 <0> 0.3643 4 N2 -1.9546 3.0849 -0.4897 N.2 1 <0> -0.6440 5 C3 -1.4288 1.8906 -0.7655 C.2 1 <0> 0.4435 6 O1 -0.3344 1.8047 -1.2906 O.2 1 <0> -0.5467 7 C4 -2.2061 0.6571 -0.4246 C.2 1 <0> 0.3802 8 O2 -1.7617 -0.4467 -0.6639 O.3 1 <0> -0.6041 9 N3 -3.4154 0.8080 0.1629 N.2 1 <0> -0.4881 10 S1 -3.7623 4.7525 0.4214 S.3 1 <0> 0.0125 11 C5 -2.4064 5.7720 -0.2097 C.3 1 <0> -0.0428 12 C6 -2.7403 7.2285 -0.0147 C.2 1 <0> -0.1617 13 C7 -3.4103 7.8061 -1.0017 C.2 1 <0> 0.1365 14 N4 -3.7272 9.1698 -0.9365 N.am 1 <0> -0.5383 15 C8 -3.7229 10.0440 0.2677 C.3 1 <0> 0.1336 16 H1 -4.6003 10.0630 0.9308 H 1 <0> 0.1292 17 C9 -3.6728 11.2726 -0.6215 C.3 1 <0> 0.1134 18 H2 -2.8698 12.0243 -0.6329 H 1 <0> 0.1663 19 C10 -3.9414 10.2291 -1.7081 C.2 1 <0> 0.5243 20 O3 -4.2529 10.3336 -2.8757 O.2 1 <0> -0.4520 21 N5 -4.7678 12.2213 -0.4041 N.am 1 <0> -0.7093 22 C11 -4.6044 13.5222 -0.7164 C.2 1 <0> 0.5366 23 O4 -3.5867 13.8913 -1.2683 O.2 1 <0> -0.5112 24 C12 -5.6658 14.5023 -0.3866 C.2 1 <0> 0.1774 25 N6 -5.5669 15.7336 -0.8007 N.2 1 <0> -0.2805 26 O5 -4.3964 16.1629 -1.4721 O.3 1 <0> -0.1801 27 C13 -4.4245 17.5353 -1.8695 C.3 1 <0> 0.0302 28 C14 -6.8372 14.0829 0.4124 C.2 1 <0> 0.1419 29 C15 -7.8829 14.9436 0.6142 C.2 1 <0> -0.1876 30 S2 -8.9640 13.9272 1.6114 S.3 1 <0> 0.0013 31 C16 -7.9268 12.4727 1.6596 C.2 1 <0> 0.4150 32 N7 -6.8909 12.8608 0.9403 N.2 1 <0> -0.5895 33 N8 -8.1529 11.2572 2.2834 N.pl3 1 <0> -0.8116 34 S3 -2.1785 9.6551 1.1593 S.3 1 <0> -0.2543 35 C17 -2.2691 7.8406 1.2643 C.3 1 <0> -0.0180 36 C18 -3.8282 7.0104 -2.1700 C.2 1 <0> 0.4805 37 O6 -4.0884 7.5634 -3.2202 O.co2 1 <0> -0.6067 38 O7 -3.9217 5.6693 -2.0734 O.co2 1 <0> -0.6840 39 H3 -5.3931 3.3616 1.1763 H 1 <0> 0.0807 40 H4 -5.1915 1.8000 2.0409 H 1 <0> 0.0646 41 H5 -5.9726 1.8369 0.4237 H 1 <0> 0.0671 42 H6 -1.4821 5.5314 0.3360 H 1 <0> 0.0759 43 H7 -2.2630 5.5689 -1.2812 H 1 <0> 0.1481 44 H8 -5.7234 11.8719 0.0140 H 1 <0> 0.4326 45 H9 -3.4842 17.7881 -2.3813 H 1 <0> 0.1033 46 H10 -4.5407 18.1722 -0.9802 H 1 <0> 0.0511 47 H11 -5.2702 17.7019 -2.5529 H 1 <0> 0.0517 48 H12 -8.0173 15.9574 0.2670 H 1 <0> 0.2035 49 H13 -7.4027 10.4557 2.2146 H 1 <0> 0.4490 50 H14 -9.0827 11.0932 2.8478 H 1 <0> 0.4493 51 H15 -2.9650 7.5779 2.0747 H 1 <0> 0.0991 52 H16 -1.2655 7.4601 1.5050 H 1 <0> 0.1215 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 9 1 6 2 3 1 7 3 4 2 8 3 10 1 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 9 2 14 10 11 1 15 11 12 1 16 11 42 1 17 11 43 1 18 12 35 1 19 12 13 2 20 13 14 1 21 13 36 1 22 14 19 am 23 14 15 1 24 15 16 1 25 15 17 1 26 15 34 1 27 17 18 1 28 17 19 1 29 17 21 1 30 19 20 2 31 21 22 am 32 21 44 1 33 22 23 2 34 22 24 1 35 24 25 2 36 24 28 1 37 25 26 1 38 26 27 1 39 27 45 1 40 27 46 1 41 27 47 1 42 28 32 1 43 28 29 2 44 29 30 1 45 29 48 1 46 30 31 1 47 31 32 2 48 31 33 1 49 33 49 1 50 33 50 1 51 34 35 1 52 35 51 1 53 35 52 1 54 36 37 2 55 36 38 1 @MOLECULE ZINC12494166 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1431 1.3224 -0.1251 C.3 1 <0> -0.0726 2 C2 0.0297 -0.1548 0.1174 C.2 1 <0> 0.3326 3 N1 0.6936 -0.5667 1.1444 N.2 1 <0> -0.5152 4 C3 0.7657 -1.9990 1.4437 C.3 1 <0> 0.0578 5 H1 0.2894 -2.5631 0.6418 H 1 <0> 0.0616 6 C4 2.2325 -2.4230 1.5664 C.3 1 <0> 0.1068 7 H2 2.2881 -3.4977 1.7399 H 1 <0> 0.0960 8 C5 2.8704 -1.6802 2.7444 C.3 1 <0> 0.0662 9 H3 3.8990 -2.0171 2.8735 H 1 <0> 0.0627 10 C6 2.0718 -1.9756 4.0167 C.3 1 <0> 0.0731 11 H4 2.1172 -3.0426 4.2348 H 1 <0> 0.0733 12 O1 0.7104 -1.5861 3.8242 O.3 1 <0> -0.3731 13 C7 0.0470 -2.2824 2.7654 C.3 1 <0> 0.2857 14 H5 0.0660 -3.3534 2.9671 H 1 <0> 0.0621 15 O2 -1.3081 -1.8380 2.6757 O.3 1 <0> -0.5367 16 C8 2.6671 -1.1898 5.1867 C.3 1 <0> 0.0844 17 O3 1.9966 -1.5537 6.3951 O.3 1 <0> -0.5628 18 O4 2.8571 -0.2748 2.4863 O.3 1 <0> -0.5027 19 O5 2.9269 -2.0969 0.3608 O.3 1 <0> -0.3171 20 C9 4.0140 -2.9744 0.0606 C.3 1 <0> 0.2527 21 H6 4.6531 -3.0806 0.9372 H 1 <0> 0.0735 22 C10 4.8299 -2.4059 -1.1083 C.3 1 <0> 0.0992 23 H7 5.1873 -1.4076 -0.8559 H 1 <0> 0.0734 24 C11 6.0232 -3.3344 -1.3571 C.3 1 <0> 0.1233 25 H8 6.7534 -3.2100 -0.5574 H 1 <0> 0.0613 26 C12 5.5496 -4.7623 -1.3863 C.2 1 <0> -0.3160 27 C13 4.3756 -5.1290 -0.8902 C.2 1 <0> 0.0794 28 O6 3.5073 -4.2553 -0.3245 O.3 1 <0> -0.3128 29 C14 3.9989 -6.5498 -0.9554 C.2 1 <0> 0.5329 30 O7 4.7623 -7.3626 -1.4590 O.co2 1 <0> -0.6669 31 O8 2.9223 -6.9184 -0.5059 O.co2 1 <0> -0.6653 32 O9 6.6282 -3.0074 -2.6098 O.3 1 <0> -0.5615 33 O10 4.0142 -2.3437 -2.2800 O.3 1 <0> -0.5319 34 O11 -0.5098 -1.0468 -0.7392 O.3 1 <0> -0.5259 35 H9 0.8354 1.7887 -0.2398 H 1 <0> 0.0893 36 H10 -0.7273 1.4758 -1.0325 H 1 <0> 0.0765 37 H11 -0.6625 1.7714 0.7215 H 1 <0> 0.0879 38 H12 -1.8247 -1.9863 3.4797 H 1 <0> 0.3879 39 H13 3.7286 -1.4204 5.2766 H 1 <0> 0.0627 40 H14 2.5410 -0.1218 5.0087 H 1 <0> 0.0615 41 H15 2.3231 -1.0931 7.1801 H 1 <0> 0.3802 42 H16 3.2467 0.2586 3.1926 H 1 <0> 0.3577 43 H17 6.1875 -5.5143 -1.8268 H 1 <0> 0.1380 44 H18 7.3922 -3.5566 -2.8328 H 1 <0> 0.3856 45 H19 4.4692 -1.9928 -3.0578 H 1 <0> 0.3806 46 H20 -0.4191 -1.9673 -0.4573 H 1 <0> 0.3944 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 34 1 7 3 4 1 8 4 5 1 9 4 13 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 13 14 1 22 13 15 1 23 15 38 1 24 16 17 1 25 16 39 1 26 16 40 1 27 17 41 1 28 18 42 1 29 19 20 1 30 20 21 1 31 20 28 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 33 1 36 24 25 1 37 24 26 1 38 24 32 1 39 26 27 2 40 26 43 1 41 27 28 1 42 27 29 1 43 29 30 2 44 29 31 1 45 32 44 1 46 33 45 1 47 34 46 1 @MOLECULE ZINC00152964 28 28 0 0 0 SMALL USER_CHARGES methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate @ATOM 1 C1 1.6928 -2.1388 -2.6301 C.3 1 <0> 0.0331 2 O1 1.1119 -1.7376 -1.3613 O.3 1 <0> -0.3340 3 C2 0.6205 -0.4910 -1.2831 C.2 1 <0> 0.4560 4 O2 0.6739 0.2407 -2.2431 O.2 1 <0> -0.4849 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0473 6 H1 0.5890 -0.3641 0.8470 H 1 <0> 0.1789 7 C4 -1.4289 -0.5341 0.1123 C.3 1 <0> -0.0922 8 C5 -2.0049 -0.1506 1.4510 C.ar 1 <0> -0.1463 9 C6 -1.8592 -0.9984 2.5335 C.ar 1 <0> -0.0796 10 C7 -2.3813 -0.6465 3.7631 C.ar 1 <0> -0.1348 11 C8 -3.0622 0.5535 3.9086 C.ar 1 <0> 0.1337 12 C9 -3.2120 1.3998 2.8195 C.ar 1 <0> -0.1365 13 C10 -2.6831 1.0459 1.5934 C.ar 1 <0> -0.1206 14 O3 -3.5813 0.8996 5.1159 O.3 1 <0> -0.4967 15 H2 0.9372 -2.0723 -3.4129 H 1 <0> 0.0773 16 H3 2.5264 -1.4797 -2.8727 H 1 <0> 0.0765 17 H4 2.0510 -3.1657 -2.5572 H 1 <0> 0.1211 18 H5 -2.0382 -0.1034 -0.6823 H 1 <0> 0.1086 19 H6 -1.4225 -1.6200 0.0171 H 1 <0> 0.1330 20 H7 -1.3328 -1.9344 2.4187 H 1 <0> 0.1386 21 H8 -2.2634 -1.3070 4.6094 H 1 <0> 0.1413 22 H9 -3.7414 2.3346 2.9303 H 1 <0> 0.1404 23 H10 -2.7991 1.7045 0.7453 H 1 <0> 0.1297 24 H11 -4.4886 0.5958 5.2556 H 1 <0> 0.4053 25 H12 0.9191 1.8392 0.0032 H 1 <0> 0.4450 26 H13 -0.5563 1.8234 -0.7642 H 1 <0> 0.4441 27 N1 -0.0294 1.4689 0.0323 N.4 1 <0> -0.6336 28 H14 -0.4837 1.7790 0.8993 H 1 <0> 0.4494 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 18 1 13 7 19 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 22 1 24 13 23 1 25 14 24 1 26 25 27 1 27 26 27 1 28 27 28 1 @MOLECULE ZINC03830394 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1533 1.4364 0.0190 C.3 1 <0> 0.0901 2 N1 -0.0855 -0.0270 0.0064 N.pl3 1 <0> -0.3712 3 C2 -0.0452 -0.8388 -1.0765 C.2 1 <0> 0.2255 4 N2 0.0109 -2.0752 -0.6311 N.2 1 <0> -0.3351 5 N3 0.0084 -2.0912 0.6530 N.2 1 <0> -0.0335 6 N4 -0.0422 -0.8892 1.1160 N.2 1 <0> -0.0954 7 S1 -0.0648 -0.3341 -2.7646 S.3 1 <0> 0.0278 8 C3 0.0099 -1.8927 -3.6896 C.3 1 <0> -0.0353 9 C4 -0.0003 -1.6006 -5.1679 C.2 1 <0> -0.2207 10 C5 1.1711 -1.6774 -5.7824 C.2 1 <0> 0.1708 11 N5 1.2689 -1.4708 -7.1692 N.am 1 <0> -0.5570 12 C6 0.2580 -0.8334 -8.0525 C.3 1 <0> 0.1159 13 H1 0.2908 0.2551 -8.0985 H 1 <0> 0.1457 14 C7 0.9493 -1.5480 -9.1938 C.3 1 <0> 0.1299 15 H2 1.2172 -0.8987 -10.0274 H 1 <0> 0.1527 16 C8 2.0565 -1.7538 -8.1965 C.2 1 <0> 0.5279 17 O1 3.2256 -2.0616 -8.2951 O.2 1 <0> -0.4500 18 N6 0.2837 -2.7830 -9.6158 N.am 1 <0> -0.6895 19 C9 0.4513 -3.2437 -10.8712 C.2 1 <0> 0.4988 20 O2 1.1531 -2.6359 -11.6516 O.2 1 <0> -0.5197 21 C10 -0.2334 -4.5141 -11.3053 C.3 1 <0> 0.1396 22 H3 0.0299 -5.3207 -10.6211 H 1 <0> 0.1376 23 C11 -1.7264 -4.3102 -11.2908 C.ar 1 <0> -0.1218 24 C12 -2.3592 -3.7572 -12.3883 C.ar 1 <0> -0.1041 25 C13 -3.7288 -3.5702 -12.3750 C.ar 1 <0> -0.1161 26 C14 -4.4657 -3.9367 -11.2643 C.ar 1 <0> -0.1130 27 C15 -3.8330 -4.4906 -10.1672 C.ar 1 <0> -0.1103 28 C16 -2.4640 -4.6816 -10.1821 C.ar 1 <0> -0.1004 29 O3 0.1881 -4.8545 -12.6276 O.3 1 <0> -0.5253 30 S2 -1.3592 -1.5139 -7.5485 S.3 1 <0> -0.2143 31 C17 -1.3314 -1.2658 -5.7594 C.3 1 <0> -0.0233 32 C18 2.3828 -1.9819 -5.0043 C.2 1 <0> 0.5276 33 O4 2.7811 -3.1356 -4.9188 O.co2 1 <0> -0.6565 34 O5 2.9918 -1.0814 -4.4431 O.co2 1 <0> -0.6499 35 H4 0.8564 1.8469 0.0195 H 1 <0> 0.0931 36 H5 -0.6861 1.7831 -0.8665 H 1 <0> 0.1000 37 H6 -0.6808 1.7679 0.9134 H 1 <0> 0.1021 38 H7 0.9251 -2.4253 -3.4308 H 1 <0> 0.1183 39 H8 -0.8529 -2.5081 -3.4349 H 1 <0> 0.1020 40 H9 -0.2776 -3.2691 -8.9917 H 1 <0> 0.4164 41 H10 -1.7835 -3.4708 -13.2561 H 1 <0> 0.1215 42 H11 -4.2231 -3.1374 -13.2322 H 1 <0> 0.1238 43 H12 -5.5356 -3.7900 -11.2537 H 1 <0> 0.1229 44 H13 -4.4086 -4.7767 -9.2993 H 1 <0> 0.1264 45 H14 -1.9702 -5.1178 -9.3264 H 1 <0> 0.1280 46 H15 -0.0143 -4.1803 -13.2907 H 1 <0> 0.3824 47 H16 -2.0933 -1.8937 -5.2975 H 1 <0> 0.1208 48 H17 -1.5601 -0.2207 -5.5510 H 1 <0> 0.0947 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 7 1 9 4 5 1 10 5 6 2 11 7 8 1 12 8 9 1 13 8 38 1 14 8 39 1 15 9 31 1 16 9 10 2 17 10 11 1 18 10 32 1 19 11 16 am 20 11 12 1 21 12 13 1 22 12 14 1 23 12 30 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 2 28 18 19 am 29 18 40 1 30 19 20 2 31 19 21 1 32 21 22 1 33 21 23 1 34 21 29 1 35 23 28 ar 36 23 24 ar 37 24 25 ar 38 24 41 1 39 25 26 ar 40 25 42 1 41 26 27 ar 42 26 43 1 43 27 28 ar 44 27 44 1 45 28 45 1 46 29 46 1 47 30 31 1 48 31 47 1 49 31 48 1 50 32 33 2 51 32 34 1 @MOLECULE ZINC00152963 28 28 0 0 0 SMALL USER_CHARGES methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0329 2 O1 -0.0176 1.4478 0.0100 O.3 1 <0> -0.3340 3 C2 1.1699 2.0734 0.0020 C.2 1 <0> 0.4532 4 O2 2.1921 1.4292 -0.0112 O.2 1 <0> -0.4855 5 C3 1.2284 3.5792 0.0096 C.3 1 <0> 0.0483 6 H1 0.4496 3.9763 -0.6415 H 1 <0> 0.1788 7 C4 1.0115 4.0909 1.4350 C.3 1 <0> -0.0888 8 C5 0.9474 5.5965 1.4240 C.ar 1 <0> -0.1456 9 C6 2.1032 6.3377 1.5865 C.ar 1 <0> -0.1167 10 C7 2.0479 7.7180 1.5712 C.ar 1 <0> -0.1379 11 C8 0.8298 8.3603 1.4033 C.ar 1 <0> 0.1333 12 C9 -0.3293 7.6144 1.2461 C.ar 1 <0> -0.1358 13 C10 -0.2680 6.2343 1.2570 C.ar 1 <0> -0.0804 14 O3 0.7719 9.7181 1.3934 O.3 1 <0> -0.4970 15 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1211 16 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0766 17 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0773 18 H5 0.0764 3.6903 1.8265 H 1 <0> 0.1329 19 H6 1.8383 3.7671 2.0671 H 1 <0> 0.1080 20 H7 3.0506 5.8371 1.7216 H 1 <0> 0.1290 21 H8 2.9516 8.2965 1.6934 H 1 <0> 0.1398 22 H9 -1.2788 8.1121 1.1149 H 1 <0> 0.1409 23 H10 -1.1700 5.6532 1.1347 H 1 <0> 0.1380 24 H11 0.6356 10.1124 2.2657 H 1 <0> 0.4050 25 H12 2.5854 5.0266 -0.5399 H 1 <0> 0.4487 26 H13 3.2827 3.6652 0.1130 H 1 <0> 0.4443 27 N1 2.5434 4.0097 -0.4972 N.4 1 <0> -0.6333 28 H14 2.6828 3.6287 -1.4404 H 1 <0> 0.4471 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 18 1 13 7 19 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 22 1 24 13 23 1 25 14 24 1 26 25 27 1 27 26 27 1 28 27 28 1 @MOLECULE ZINC12494159 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1431 1.3224 -0.1251 C.3 1 <0> -0.0727 2 C2 0.0297 -0.1548 0.1174 C.2 1 <0> 0.3281 3 N1 0.6936 -0.5667 1.1444 N.2 1 <0> -0.5049 4 C3 0.7657 -1.9990 1.4437 C.3 1 <0> 0.0578 5 H1 0.2894 -2.5631 0.6418 H 1 <0> 0.0536 6 C4 2.2325 -2.4230 1.5664 C.3 1 <0> 0.1144 7 H2 2.2881 -3.4977 1.7399 H 1 <0> 0.0790 8 C5 2.8704 -1.6802 2.7444 C.3 1 <0> 0.0658 9 H3 3.8990 -2.0171 2.8735 H 1 <0> 0.0944 10 C6 2.0718 -1.9756 4.0167 C.3 1 <0> 0.0738 11 H4 2.1172 -3.0426 4.2348 H 1 <0> 0.0702 12 O1 0.7104 -1.5861 3.8242 O.3 1 <0> -0.3746 13 C7 0.0470 -2.2824 2.7654 C.3 1 <0> 0.2860 14 H5 0.0660 -3.3534 2.9671 H 1 <0> 0.0566 15 O2 -1.3081 -1.8380 2.6757 O.3 1 <0> -0.5398 16 C8 2.6671 -1.1898 5.1867 C.3 1 <0> 0.0829 17 O3 1.9966 -1.5537 6.3951 O.3 1 <0> -0.5666 18 O4 2.8571 -0.2748 2.4863 O.3 1 <0> -0.5084 19 O5 2.9269 -2.0969 0.3608 O.3 1 <0> -0.3219 20 C9 4.0140 -2.9744 0.0606 C.3 1 <0> 0.2569 21 H6 3.6588 -4.0046 0.0376 H 1 <0> 0.0759 22 C10 4.6163 -2.6045 -1.3016 C.3 1 <0> 0.0986 23 H7 5.0287 -1.5964 -1.2596 H 1 <0> 0.0835 24 C11 5.7310 -3.6060 -1.6215 C.3 1 <0> 0.1205 25 H8 6.3202 -3.2379 -2.4614 H 1 <0> 0.0691 26 C12 6.6196 -3.7679 -0.4182 C.2 1 <0> -0.3220 27 C13 6.2405 -3.3960 0.7971 C.2 1 <0> 0.0770 28 O6 5.0326 -2.8379 1.0555 O.3 1 <0> -0.3128 29 C14 7.1731 -3.6000 1.9166 C.2 1 <0> 0.5331 30 O7 8.2703 -4.1025 1.7150 O.co2 1 <0> -0.6646 31 O8 6.8516 -3.2670 3.0492 O.co2 1 <0> -0.6638 32 O9 5.1542 -4.8685 -1.9612 O.3 1 <0> -0.5559 33 O10 3.6051 -2.6697 -2.3092 O.3 1 <0> -0.5399 34 O11 -0.5098 -1.0468 -0.7392 O.3 1 <0> -0.5277 35 H9 0.8354 1.7887 -0.2398 H 1 <0> 0.0904 36 H10 -0.7273 1.4758 -1.0325 H 1 <0> 0.0756 37 H11 -0.6625 1.7714 0.7215 H 1 <0> 0.0885 38 H12 -1.8247 -1.9863 3.4797 H 1 <0> 0.3879 39 H13 3.7286 -1.4204 5.2766 H 1 <0> 0.0727 40 H14 2.5410 -0.1218 5.0087 H 1 <0> 0.0597 41 H15 2.3231 -1.0931 7.1801 H 1 <0> 0.3794 42 H16 3.2467 0.2586 3.1926 H 1 <0> 0.3594 43 H17 7.6001 -4.2015 -0.5486 H 1 <0> 0.1398 44 H18 5.8032 -5.5524 -2.1760 H 1 <0> 0.3782 45 H19 3.9189 -2.4470 -3.1964 H 1 <0> 0.3771 46 H20 -0.4191 -1.9673 -0.4573 H 1 <0> 0.3899 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 34 1 7 3 4 1 8 4 5 1 9 4 13 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 13 14 1 22 13 15 1 23 15 38 1 24 16 17 1 25 16 39 1 26 16 40 1 27 17 41 1 28 18 42 1 29 19 20 1 30 20 21 1 31 20 28 1 32 20 22 1 33 22 23 1 34 22 24 1 35 22 33 1 36 24 25 1 37 24 26 1 38 24 32 1 39 26 27 2 40 26 43 1 41 27 28 1 42 27 29 1 43 29 30 2 44 29 31 1 45 32 44 1 46 33 45 1 47 34 46 1 @MOLECULE ZINC00388762 17 17 0 0 0 SMALL USER_CHARGES 4-(hydroxymethyl)phenol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0825 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1487 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.1113 4 C4 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1487 5 C5 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0826 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.1049 7 C7 1.2256 -2.1871 -0.0209 C.3 1 <0> 0.1166 8 O1 1.2180 -2.6566 -1.3705 O.3 1 <0> -0.5680 9 O2 1.1601 3.4449 0.0090 O.3 1 <0> -0.4994 10 H1 -0.9260 -0.5563 0.0083 H 1 <0> 0.1283 11 H2 -0.9589 1.9049 0.0169 H 1 <0> 0.1314 12 H3 3.3144 1.9547 -0.0183 H 1 <0> 0.1314 13 H4 3.3387 -0.5065 -0.0325 H 1 <0> 0.1283 14 H5 2.1247 -2.5426 0.4824 H 1 <0> 0.0563 15 H6 0.3449 -2.5634 0.4997 H 1 <0> 0.0563 16 H7 1.2284 -3.6201 -1.4518 H 1 <0> 0.3824 17 H8 1.1638 3.8337 0.8944 H 1 <0> 0.3925 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC00388761 17 17 0 0 0 SMALL USER_CHARGES 3-(hydroxymethyl)phenol @ATOM 1 C1 3.1190 2.3965 1.1835 C.ar 1 <0> -0.1057 2 C2 3.7345 2.6918 -0.0191 C.ar 1 <0> -0.1085 3 C3 3.0965 2.4091 -1.2125 C.ar 1 <0> -0.0791 4 C4 1.8421 1.8300 -1.2064 C.ar 1 <0> -0.1259 5 C5 1.2228 1.5324 -0.0014 C.ar 1 <0> 0.1017 6 C6 1.8628 1.8224 1.1951 C.ar 1 <0> -0.1391 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4984 8 C7 3.7697 2.7332 -2.5213 C.3 1 <0> 0.1156 9 O2 3.4179 4.0588 -2.9225 O.3 1 <0> -0.5671 10 H1 3.6193 2.6187 2.1145 H 1 <0> 0.1305 11 H2 4.7151 3.1445 -0.0261 H 1 <0> 0.1269 12 H3 1.3443 1.6090 -2.1389 H 1 <0> 0.1294 13 H4 1.3807 1.5961 2.1346 H 1 <0> 0.1307 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3915 15 H6 4.8509 2.6650 -2.4005 H 1 <0> 0.0581 16 H7 3.4438 2.0246 -3.2828 H 1 <0> 0.0565 17 H8 3.8166 4.3354 -3.7589 H 1 <0> 0.3829 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 14 1 14 8 9 1 15 8 15 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC01530846 19 18 0 0 0 SMALL USER_CHARGES 3-allylsulfanylsulfinylprop-1-ene @ATOM 1 C1 -2.8534 -0.8977 2.9353 C.2 1 <0> -0.1548 2 C2 -2.3887 -0.2416 1.9011 C.2 1 <0> -0.1796 3 C3 -2.4092 1.2653 1.8933 C.3 1 <0> 0.0382 4 S1 -0.7074 1.8931 1.8804 S.3 1 <0> -0.6646 5 S2 -0.0172 1.4168 0.0098 S.o 1 <0> 1.2949 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.7560 7 C4 1.6846 2.0446 -0.0030 C.3 1 <0> -0.3922 8 C5 2.3166 1.7556 -1.3403 C.2 1 <0> -0.1576 9 C6 2.6608 2.7432 -2.1292 C.2 1 <0> -0.1560 10 H1 -2.8387 -1.9775 2.9409 H 1 <0> 0.1047 11 H2 -3.2512 -0.3587 3.7825 H 1 <0> 0.1017 12 H3 -1.9909 -0.7805 1.0539 H 1 <0> 0.1229 13 H4 -2.9229 1.6262 2.7844 H 1 <0> 0.1169 14 H5 -2.9330 1.6170 1.0044 H 1 <0> 0.0990 15 H6 1.6762 3.1208 0.1699 H 1 <0> 0.1345 16 H7 2.2586 1.5548 0.7835 H 1 <0> 0.1126 17 H8 2.4856 0.7344 -1.6482 H 1 <0> 0.1185 18 H9 2.4918 3.7644 -1.8212 H 1 <0> 0.1069 19 H10 3.1137 2.5361 -3.0875 H 1 <0> 0.1101 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 17 1 17 9 18 1 18 9 19 1 @MOLECULE ZINC28467879 52 55 0 0 0 SMALL USER_CHARGES (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 1.2252 3.0836 0.0489 C.3 1 <0> 0.1043 2 N1 -0.1252 2.5458 0.2314 N.pl3 1 <0> -0.3781 3 C2 -1.1865 3.3942 0.2637 C.2 1 <0> 0.3653 4 N2 -2.4279 2.9627 0.4260 N.2 1 <0> -0.6425 5 C3 -2.6926 1.6623 0.5598 C.2 1 <0> 0.4437 6 O1 -3.8382 1.2775 0.7031 O.2 1 <0> -0.5490 7 C4 -1.5600 0.6832 0.5387 C.2 1 <0> 0.3793 8 O2 -1.7615 -0.5071 0.6634 O.3 1 <0> -0.6046 9 N3 -0.3061 1.1628 0.3710 N.2 1 <0> -0.4878 10 S1 -0.9096 5.0746 0.0896 S.3 1 <0> 0.0109 11 C5 -2.6089 5.6870 0.2063 C.3 1 <0> -0.0514 12 C6 -2.6119 7.1883 0.0758 C.2 1 <0> -0.1605 13 C7 -2.6044 7.6619 -1.1621 C.2 1 <0> 0.1325 14 N4 -2.6635 9.0440 -1.3891 N.am 1 <0> -0.5405 15 C8 -2.3662 10.1323 -0.4188 C.3 1 <0> 0.1362 16 H1 -1.3280 10.4545 -0.2506 H 1 <0> 0.1437 17 C9 -3.1239 11.1034 -1.3052 C.3 1 <0> 0.1056 18 H2 -2.8102 12.1316 -1.5386 H 1 <0> 0.1602 19 C10 -3.0885 9.9420 -2.2703 C.2 1 <0> 0.5257 20 O3 -3.3575 9.8579 -3.4500 O.2 1 <0> -0.4509 21 N5 -4.4632 11.4457 -0.8201 N.am 1 <0> -0.7011 22 C11 -5.0324 12.6131 -1.1803 C.2 1 <0> 0.5341 23 O4 -4.4771 13.3379 -1.9820 O.2 1 <0> -0.5186 24 C12 -6.3355 13.0127 -0.5987 C.2 1 <0> 0.1813 25 N6 -6.9444 14.0785 -1.0353 N.2 1 <0> -0.2822 26 O5 -6.3123 14.9153 -1.9867 O.3 1 <0> -0.1830 27 C13 -7.0938 16.0465 -2.3760 C.3 1 <0> 0.0309 28 C14 -6.9447 12.2016 0.4773 C.2 1 <0> 0.1393 29 C15 -8.2075 12.4822 0.9265 C.2 1 <0> -0.1929 30 S2 -8.4042 11.2211 2.1784 S.3 1 <0> -0.0079 31 C16 -6.7989 10.4594 1.9869 C.2 1 <0> 0.4272 32 N7 -6.2697 11.1923 1.0256 N.2 1 <0> -0.5817 33 N8 -6.2540 9.3837 2.6677 N.pl3 1 <0> -0.8067 34 S3 -3.2079 9.6609 1.1306 S.3 1 <0> -0.2580 35 C17 -2.6169 7.9550 1.3583 C.3 1 <0> -0.0253 36 C18 -2.5388 6.7319 -2.3039 C.2 1 <0> 0.4789 37 O6 -2.6749 7.1500 -3.4366 O.co2 1 <0> -0.6066 38 O7 -2.3278 5.4178 -2.0914 O.co2 1 <0> -0.6790 39 H3 1.1745 4.1786 -0.0422 H 1 <0> 0.0808 40 H4 1.6683 2.6598 -0.8643 H 1 <0> 0.0675 41 H5 1.8467 2.8162 0.9162 H 1 <0> 0.0651 42 H6 -3.2132 5.2476 -0.6010 H 1 <0> 0.1636 43 H7 -3.0351 5.4027 1.1797 H 1 <0> 0.0700 44 H8 -5.0042 10.7500 -0.1619 H 1 <0> 0.4459 45 H9 -6.5350 16.6421 -3.1129 H 1 <0> 0.1016 46 H10 -7.3093 16.6649 -1.4922 H 1 <0> 0.0504 47 H11 -8.0386 15.7032 -2.8226 H 1 <0> 0.0511 48 H12 -8.8957 13.2522 0.6105 H 1 <0> 0.2015 49 H13 -5.2391 9.0359 2.4246 H 1 <0> 0.4444 50 H14 -6.8360 8.8770 3.4516 H 1 <0> 0.4463 51 H15 -3.2789 7.4559 2.0813 H 1 <0> 0.1188 52 H16 -1.5955 7.9968 1.7645 H 1 <0> 0.1021 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 9 1 6 2 3 1 7 3 4 2 8 3 10 1 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 9 2 14 10 11 1 15 11 12 1 16 11 42 1 17 11 43 1 18 12 35 1 19 12 13 2 20 13 14 1 21 13 36 1 22 14 19 am 23 14 15 1 24 15 16 1 25 15 17 1 26 15 34 1 27 17 18 1 28 17 19 1 29 17 21 1 30 19 20 2 31 21 22 am 32 21 44 1 33 22 23 2 34 22 24 1 35 24 25 2 36 24 28 1 37 25 26 1 38 26 27 1 39 27 45 1 40 27 46 1 41 27 47 1 42 28 32 1 43 28 29 2 44 29 30 1 45 29 48 1 46 30 31 1 47 31 32 2 48 31 33 1 49 33 49 1 50 33 50 1 51 34 35 1 52 35 51 1 53 35 52 1 54 36 37 2 55 36 38 1 @MOLECULE ZINC03775158 32 34 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol @ATOM 1 C1 0.6370 2.2137 1.2111 C.ar 1 <0> -0.0547 2 C2 -0.5699 2.8810 1.2249 C.ar 1 <0> -0.1308 3 C3 -1.2349 3.1426 0.0358 C.ar 1 <0> 0.1810 4 C4 -0.6914 2.7219 -1.1768 C.ar 1 <0> 0.0719 5 C5 0.5147 2.0478 -1.1963 C.ar 1 <0> -0.1249 6 C6 1.1864 1.7898 0.0003 C.ar 1 <0> -0.1246 7 C7 2.4780 1.0691 -0.0154 C.2 1 <0> 0.2457 8 C8 2.4686 -0.3339 0.0910 C.2 1 <0> 0.0742 9 C9 3.6802 -0.9896 0.0686 C.2 1 <0> -0.0062 10 C10 4.8170 -0.1622 -0.0491 C.ar 1 <0> -0.1605 11 C11 6.1174 -0.6983 -0.0776 C.ar 1 <0> 0.2616 12 C12 7.1913 0.1398 -0.1923 C.ar 1 <0> -0.2429 13 C13 7.0071 1.5209 -0.2817 C.ar 1 <0> 0.2974 14 C14 5.7443 2.0715 -0.2562 C.ar 1 <0> -0.2842 15 C15 4.6209 1.2389 -0.1389 C.ar 1 <0> 0.1682 16 O1 3.4984 1.7105 -0.1142 O.3 1 <0> -0.0203 17 O2 8.0890 2.3340 -0.3954 O.3 1 <0> -0.4763 18 O3 6.3047 -2.0401 0.0088 O.3 1 <0> -0.4852 19 O4 1.3013 -1.0208 0.2066 O.3 1 <0> -0.4614 20 O5 -1.3479 2.9751 -2.3406 O.3 1 <0> -0.5100 21 O6 -2.4210 3.8053 0.0537 O.3 1 <0> -0.4932 22 H1 1.1548 2.0152 2.1378 H 1 <0> 0.1400 23 H2 -0.9961 3.2045 2.1630 H 1 <0> 0.1543 24 H3 0.9371 1.7216 -2.1352 H 1 <0> 0.1371 25 H4 3.7551 -2.0645 0.1414 H 1 <0> 0.1949 26 H5 8.1904 -0.2698 -0.2143 H 1 <0> 0.1673 27 H6 5.6194 3.1420 -0.3263 H 1 <0> 0.1710 28 H7 7.9533 3.4233 -0.4664 H 1 <0> 0.4652 29 H8 7.3228 -2.4559 -0.0138 H 1 <0> 0.4733 30 H9 1.3144 -2.1177 0.2887 H 1 <0> 0.4681 31 H10 -0.9189 2.6431 -3.2975 H 1 <0> 0.4500 32 H11 -2.9491 4.0132 -0.8886 H 1 <0> 0.4542 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 16 2 14 7 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 9 25 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 17 1 27 14 15 ar 28 14 27 1 29 15 16 1 30 17 28 1 31 18 29 1 32 19 30 1 33 20 31 1 34 21 32 1 @MOLECULE ZINC00388754 15 15 0 0 0 SMALL USER_CHARGES 3-hydroxybenzoic acid @ATOM 1 C1 3.1197 2.3963 1.1944 C.ar 1 <0> -0.1258 2 C2 3.7438 2.6960 0.0008 C.ar 1 <0> -0.0856 3 C3 3.1068 2.4139 -1.2092 C.ar 1 <0> -0.1001 4 C4 1.8396 1.8289 -1.2049 C.ar 1 <0> -0.1095 5 C5 1.2229 1.5325 -0.0014 C.ar 1 <0> 0.0775 6 C6 1.8620 1.8220 1.1969 C.ar 1 <0> -0.1498 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5021 8 C7 3.7715 2.7337 -2.4892 C.2 1 <0> 0.4888 9 O2 3.2152 2.4876 -3.5406 O.co2 1 <0> -0.6291 10 H1 3.6132 2.6153 2.1297 H 1 <0> 0.1211 11 H2 4.7242 3.1489 0.0025 H 1 <0> 0.1334 12 H3 1.3418 1.6079 -2.1375 H 1 <0> 0.1321 13 H4 1.3766 1.5938 2.1343 H 1 <0> 0.1194 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3816 15 O3 4.9946 3.2983 -2.4904 O.co2 1 <0> -0.7519 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 14 1 14 8 9 2 15 8 15 1 @MOLECULE ZINC05360037 26 25 0 0 0 SMALL USER_CHARGES 2-(methyl-(3-methylbutanoyl)amino)acetic acid @ATOM 1 C1 4.3982 5.4729 -3.3045 C.3 1 <0> -0.1511 2 C2 5.1789 4.3408 -2.6339 C.3 1 <0> -0.0830 3 C3 6.6723 4.6729 -2.6482 C.3 1 <0> -0.1450 4 C4 4.7056 4.1818 -1.1877 C.3 1 <0> -0.1317 5 C5 3.2664 3.7348 -1.1763 C.2 1 <0> 0.5128 6 O1 2.6773 3.5607 -2.2220 O.2 1 <0> -0.5447 7 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.5933 8 C6 3.3457 3.7392 1.2590 C.3 1 <0> 0.0846 9 C7 1.2350 3.0943 0.0069 C.3 1 <0> 0.0719 10 C8 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4518 11 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6309 12 H1 4.5688 6.4028 -2.7620 H 1 <0> 0.0438 13 H2 4.7353 5.5862 -4.3348 H 1 <0> 0.0479 14 H3 3.3342 5.2363 -3.2943 H 1 <0> 0.0763 15 H4 5.0083 3.4108 -3.1764 H 1 <0> 0.0780 16 H5 7.2285 3.8663 -2.1705 H 1 <0> 0.0533 17 H6 7.0095 4.7862 -3.6786 H 1 <0> 0.0541 18 H7 6.8429 5.6028 -2.1058 H 1 <0> 0.0517 19 H8 4.7936 5.1367 -0.6695 H 1 <0> 0.0856 20 H9 5.3214 3.4368 -0.6837 H 1 <0> 0.0897 21 H10 3.8269 2.8099 1.5641 H 1 <0> 0.0576 22 H11 4.1016 4.5130 1.1256 H 1 <0> 0.0637 23 H12 2.6380 4.0511 2.0271 H 1 <0> 0.0649 24 H13 0.7272 3.4820 -0.8762 H 1 <0> 0.0870 25 H14 0.7441 3.4725 0.9036 H 1 <0> 0.0775 26 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7725 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 2 15 5 7 am 16 7 8 1 17 7 9 1 18 8 21 1 19 8 22 1 20 8 23 1 21 9 10 1 22 9 24 1 23 9 25 1 24 10 11 2 25 10 26 1 @MOLECULE ZINC05845723 40 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4116 0.0098 C.ar 1 <0> -0.0779 2 C2 1.2687 1.8379 -0.0002 C.ar 1 <0> -0.0770 3 C3 2.0967 0.6877 -0.0265 C.ar 1 <0> 0.1240 4 C4 3.4908 0.7282 0.0034 C.ar 1 <0> -0.0193 5 C5 4.2810 -0.4174 -0.0655 C.ar 1 <0> 0.1240 6 N1 3.8728 -1.7030 -0.2137 N.ar 1 <0> -0.5820 7 C6 4.9658 -2.4963 -0.3413 C.ar 1 <0> 0.1251 8 C7 5.0014 -3.8685 -0.5839 C.ar 1 <0> -0.0202 9 C8 3.8516 -4.6465 -0.6923 C.ar 1 <0> 0.1241 10 N2 2.5609 -4.2530 -0.5483 N.ar 1 <0> -0.5817 11 C9 1.7597 -5.3443 -0.6320 C.ar 1 <0> 0.1247 12 C10 0.3759 -5.4058 -0.4677 C.ar 1 <0> -0.0193 13 C11 -0.4037 -4.2777 -0.2186 C.ar 1 <0> 0.1236 14 C12 -1.8039 -4.3127 -0.0003 C.ar 1 <0> -0.0768 15 C13 -2.2228 -3.0332 0.1481 C.ar 1 <0> -0.0784 16 C14 -1.0871 -2.1958 0.0355 C.ar 1 <0> 0.1250 17 N3 0.0014 -2.9849 -0.1353 N.pl3 1 <0> -0.5815 18 H1 0.9195 -2.6765 -0.1891 H 1 <0> 0.3862 19 C15 -1.1360 -0.8029 0.0801 C.ar 1 <0> -0.0200 20 C16 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1248 21 N4 1.2953 -0.4064 -0.0635 N.pl3 1 <0> -0.5815 22 H2 1.5979 -1.3258 -0.1269 H 1 <0> 0.3862 23 C17 2.5733 -6.4649 -0.9315 C.2 1 <0> -0.0779 24 C18 3.8580 -6.0364 -0.9718 C.2 1 <0> -0.0771 25 C19 6.1177 -1.6875 -0.1757 C.2 1 <0> -0.0773 26 C20 5.6963 -0.4114 -0.0011 C.2 1 <0> -0.0773 27 H3 -0.8969 2.0378 0.0256 H 1 <0> 0.2020 28 H4 1.6017 2.8653 0.0100 H 1 <0> 0.2025 29 H5 3.9823 1.6969 0.0769 H 1 <0> 0.2168 30 H6 5.9694 -4.3550 -0.6870 H 1 <0> 0.2165 31 H7 -0.1164 -6.3737 -0.5441 H 1 <0> 0.2170 32 H8 -2.4228 -5.1969 0.0403 H 1 <0> 0.2024 33 H9 -3.2388 -2.7105 0.3210 H 1 <0> 0.2019 34 H10 -2.1057 -0.3207 0.1866 H 1 <0> 0.2164 35 H11 2.2318 -7.4760 -1.0970 H 1 <0> 0.2022 36 H12 4.7275 -6.6425 -1.1790 H 1 <0> 0.2023 37 H13 7.1433 -2.0261 -0.1864 H 1 <0> 0.2024 38 H14 6.3246 0.4525 0.1580 H 1 <0> 0.2022 39 H15 2.2607 -3.3413 -0.4085 H 1 <0> 0.3863 40 H16 2.9511 -2.0050 -0.2260 H 1 <0> 0.3863 @BOND 1 1 20 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 21 1 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 40 1 14 7 8 ar 15 7 25 1 16 8 9 ar 17 8 30 1 18 9 24 1 19 9 10 ar 20 10 11 ar 21 10 39 1 22 11 12 ar 23 11 23 1 24 12 13 ar 25 12 31 1 26 13 17 1 27 13 14 ar 28 14 15 ar 29 14 32 1 30 15 16 ar 31 15 33 1 32 16 17 1 33 16 19 ar 34 17 18 1 35 19 20 ar 36 19 34 1 37 20 21 1 38 21 22 1 39 23 24 2 40 23 35 1 41 24 36 1 42 25 26 2 43 25 37 1 44 26 38 1 @MOLECULE ZINC00391878 20 20 0 0 0 SMALL USER_CHARGES (2R)-2-phenylpropanoic acid @ATOM 1 C1 -1.4165 2.8114 1.2733 C.3 1 <0> -0.1191 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1075 3 H1 -1.3994 2.5632 -0.8846 H 1 <0> 0.0764 4 C3 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0366 5 C4 -2.5775 0.0298 1.0484 C.ar 1 <0> -0.0827 6 C5 -3.6184 -0.8798 1.0506 C.ar 1 <0> -0.1271 7 C6 -4.5381 -0.8802 0.0186 C.ar 1 <0> -0.1403 8 C7 -4.4192 0.0316 -1.0136 C.ar 1 <0> -0.1289 9 C8 -3.3808 0.9440 -1.0136 C.ar 1 <0> -0.1275 10 C9 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4685 11 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6303 12 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7688 13 H2 -0.5902 3.5375 1.2733 H 1 <0> 0.0643 14 H3 -1.3454 2.1750 2.1677 H 1 <0> 0.0485 15 H4 -2.3765 3.3484 1.2808 H 1 <0> 0.0426 16 H5 -1.8567 0.0276 1.8527 H 1 <0> 0.1169 17 H6 -3.7115 -1.5919 1.8572 H 1 <0> 0.1136 18 H7 -5.3498 -1.5926 0.0190 H 1 <0> 0.1115 19 H8 -5.1378 0.0313 -1.8198 H 1 <0> 0.1126 20 H9 -3.2878 1.6564 -1.8200 H 1 <0> 0.1139 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 16 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 18 1 16 8 9 ar 17 8 19 1 18 9 20 1 19 10 11 2 20 10 12 1 @MOLECULE ZINC00388745 30 31 0 0 0 SMALL USER_CHARGES (1S,2S)-1,2-diphenylethane-1,2-diol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1171 2 C2 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1176 3 C3 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0962 4 C4 2.3773 1.4107 -0.0150 C.ar 1 <0> -0.1138 5 C5 2.3960 0.0285 -0.0217 C.ar 1 <0> -0.1104 6 C6 1.2084 -0.6789 -0.0132 C.ar 1 <0> -0.1185 7 C7 3.6720 2.1819 -0.0243 C.3 1 <0> 0.1219 8 H1 4.4817 1.5366 0.3161 H 1 <0> 0.1165 9 C8 3.9678 2.6648 -1.4456 C.3 1 <0> 0.1218 10 H2 4.1397 1.8049 -2.0931 H 1 <0> 0.1165 11 C9 5.1958 3.5383 -1.4340 C.ar 1 <0> -0.1137 12 C10 5.0988 4.8619 -1.0473 C.ar 1 <0> -0.0963 13 C11 6.2260 5.6620 -1.0324 C.ar 1 <0> -0.1175 14 C12 7.4485 5.1410 -1.4131 C.ar 1 <0> -0.1172 15 C13 7.5445 3.8188 -1.8048 C.ar 1 <0> -0.1184 16 C14 6.4181 3.0175 -1.8155 C.ar 1 <0> -0.1104 17 O1 2.8544 3.4148 -1.9353 O.3 1 <0> -0.5416 18 O2 3.5617 3.3083 0.8482 O.3 1 <0> -0.5416 19 H3 -0.9258 -0.5567 0.0083 H 1 <0> 0.1229 20 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1236 21 H5 1.1563 3.1654 0.0081 H 1 <0> 0.1161 22 H6 3.3385 -0.4987 -0.0339 H 1 <0> 0.1225 23 H7 1.2231 -1.7588 -0.0188 H 1 <0> 0.1239 24 H8 4.1430 5.2700 -0.7535 H 1 <0> 0.1161 25 H9 6.1510 6.6949 -0.7260 H 1 <0> 0.1235 26 H10 8.3286 5.7668 -1.4040 H 1 <0> 0.1229 27 H11 8.4996 3.4117 -2.1022 H 1 <0> 0.1239 28 H12 6.4931 1.9845 -2.1216 H 1 <0> 0.1225 29 H13 2.6435 4.1964 -1.4065 H 1 <0> 0.3677 30 H14 2.8594 3.9269 0.6050 H 1 <0> 0.3677 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 9 1 15 7 18 1 16 9 10 1 17 9 11 1 18 9 17 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @MOLECULE ZINC00391877 20 20 0 0 0 SMALL USER_CHARGES (2S)-2-phenylpropanoic acid @ATOM 1 C1 1.8530 4.1185 -1.2433 C.3 1 <0> -0.1191 2 C2 1.1505 3.5924 0.0099 C.3 1 <0> -0.1076 3 H1 0.1063 3.9374 0.0350 H 1 <0> 0.0764 4 C3 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0361 5 C4 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1277 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1287 7 C6 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1405 8 C7 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1268 9 C8 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.0833 10 C9 1.8655 4.0981 1.2363 C.2 1 <0> 0.4685 11 O1 2.3428 3.3152 2.0232 O.co2 1 <0> -0.6303 12 O2 1.9722 5.4182 1.4544 O.co2 1 <0> -0.7688 13 H2 1.8381 5.2184 -1.2375 H 1 <0> 0.0644 14 H3 1.3311 3.7494 -2.1385 H 1 <0> 0.0426 15 H4 2.8949 3.7660 -1.2548 H 1 <0> 0.0485 16 H5 -0.9592 1.9054 0.0170 H 1 <0> 0.1139 17 H6 -0.9258 -0.5567 0.0079 H 1 <0> 0.1126 18 H7 1.2231 -1.7588 -0.0196 H 1 <0> 0.1115 19 H8 3.3386 -0.4987 -0.0327 H 1 <0> 0.1136 20 H9 3.3052 1.9634 -0.0192 H 1 <0> 0.1168 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 16 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 18 1 16 8 9 ar 17 8 19 1 18 9 20 1 19 10 11 2 20 10 12 1 @MOLECULE ZINC54009803 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3843 0.0097 C.ar 1 <0> -0.0880 2 C2 1.1777 2.0808 0.0020 C.ar 1 <0> -0.1931 3 C3 2.3684 1.3564 -0.0133 C.ar 1 <0> 0.2780 4 C4 2.3094 -0.0427 -0.0202 C.ar 1 <0> -0.0477 5 N1 1.1356 -0.6667 -0.0124 N.ar 1 <0> -0.3560 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0784 7 C6 3.5576 -0.8290 -0.0369 C.2 1 <0> 0.5272 8 O1 3.5104 -2.0511 -0.0430 O.co2 1 <0> -0.7005 9 O2 4.6395 -0.2588 -0.0445 O.co2 1 <0> -0.6137 10 O3 3.5641 1.9958 -0.0217 O.3 1 <0> -0.5910 11 H1 -0.9567 1.9158 0.0260 H 1 <0> 0.1398 12 H2 1.1878 3.1607 0.0073 H 1 <0> 0.1331 13 H3 -0.9310 -0.5479 0.0080 H 1 <0> 0.1634 14 H4 1.1159 -1.6365 -0.0177 H 1 <0> 0.4271 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 13 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC13512210 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1167 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0777 3 C3 0.0058 -0.6872 -1.1999 C.ar 1 <0> -0.1135 4 C4 0.0245 -2.0694 -1.2129 C.ar 1 <0> -0.1261 5 C5 0.0401 -2.7733 -0.0194 C.ar 1 <0> 0.0724 6 C6 0.0368 -2.0857 1.1904 C.ar 1 <0> 0.0840 7 C7 0.0229 -0.7001 1.1962 C.ar 1 <0> -0.1329 8 O1 0.0521 -2.7720 2.3644 O.3 1 <0> -0.4883 9 O2 0.0580 -4.1331 -0.0303 O.3 1 <0> -0.4884 10 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0739 11 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0704 12 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0691 13 H4 -0.0064 -0.1398 -2.1308 H 1 <0> 0.1309 14 H5 0.0266 -2.6007 -2.1532 H 1 <0> 0.1343 15 H6 0.0241 -0.1640 2.1338 H 1 <0> 0.1334 16 H7 0.9398 -2.9585 2.6994 H 1 <0> 0.3879 17 H8 0.9465 -4.5146 -0.0381 H 1 <0> 0.3871 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC00388744 30 31 0 0 0 SMALL USER_CHARGES (1R,2R)-1,2-diphenylethane-1,2-diol @ATOM 1 C1 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1178 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1176 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1113 4 C4 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1122 5 C5 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.0986 6 C6 2.3960 0.0285 -0.0212 C.ar 1 <0> -0.1167 7 C7 1.1505 3.5924 0.0099 C.3 1 <0> 0.1218 8 H1 0.2184 3.9408 0.4548 H 1 <0> 0.1169 9 C8 1.2558 4.1113 -1.4255 C.3 1 <0> 0.1219 10 H2 0.3692 3.8138 -1.9854 H 1 <0> 0.1169 11 C9 1.3590 5.6147 -1.4099 C.ar 1 <0> -0.1122 12 C10 2.5889 6.2213 -1.2353 C.ar 1 <0> -0.0984 13 C11 2.6842 7.6003 -1.2254 C.ar 1 <0> -0.1167 14 C12 1.5483 8.3727 -1.3803 C.ar 1 <0> -0.1177 15 C13 0.3178 7.7662 -1.5501 C.ar 1 <0> -0.1176 16 C14 0.2231 6.3871 -1.5644 C.ar 1 <0> -0.1113 17 O1 2.4187 3.5605 -2.0471 O.3 1 <0> -0.5416 18 O2 2.2548 4.0797 0.7748 O.3 1 <0> -0.5417 19 H3 1.2231 -1.7588 -0.0196 H 1 <0> 0.1230 20 H4 -0.9258 -0.5567 0.0079 H 1 <0> 0.1239 21 H5 -0.9592 1.9054 0.0170 H 1 <0> 0.1225 22 H6 3.3052 1.9634 -0.0192 H 1 <0> 0.1161 23 H7 3.3386 -0.4987 -0.0327 H 1 <0> 0.1236 24 H8 3.4757 5.6178 -1.1102 H 1 <0> 0.1161 25 H9 3.6456 8.0742 -1.0931 H 1 <0> 0.1236 26 H10 1.6223 9.4502 -1.3691 H 1 <0> 0.1229 27 H11 -0.5697 8.3696 -1.6711 H 1 <0> 0.1240 28 H12 -0.7383 5.9132 -1.6966 H 1 <0> 0.1225 29 H13 3.2468 3.7850 -1.6010 H 1 <0> 0.3679 30 H14 3.1186 3.8079 0.4358 H 1 <0> 0.3679 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 9 1 15 7 18 1 16 9 10 1 17 9 11 1 18 9 17 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @MOLECULE ZINC13508949 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1613 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1334 3 H1 0.5114 -0.3609 -0.8932 H 1 <0> 0.0972 4 C3 -1.4360 -0.5435 0.0317 C.3 1 <0> 0.1219 5 N1 -2.0526 -0.1374 1.3030 N.pl3 1 <0> -0.7320 6 C4 -1.3369 -0.2827 2.4747 C.2 1 <0> 0.3362 7 C5 0.0168 -0.4574 2.4392 C.2 1 <0> -0.0443 8 C6 0.7219 -0.5978 3.6516 C.2 1 <0> 0.5396 9 O1 1.9353 -0.7527 3.6457 O.2 1 <0> -0.5313 10 N2 0.0490 -0.5596 4.8135 N.2 1 <0> -0.6302 11 C7 -1.2559 -0.3934 4.8364 C.2 1 <0> 0.6562 12 N3 -1.9734 -0.2533 3.6886 N.pl3 1 <0> -0.6359 13 H2 -2.9351 -0.1326 3.7293 H 1 <0> 0.4114 14 N4 -1.9071 -0.3606 6.0429 N.pl3 1 <0> -0.8242 15 N5 0.6971 -0.4993 1.2012 N.pl3 1 <0> -0.7279 16 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0602 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0611 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0552 19 H6 -2.0023 -0.1270 -0.8013 H 1 <0> 0.0944 20 H7 -1.4223 -1.6311 -0.0395 H 1 <0> 0.0691 21 H8 -2.9508 0.2284 1.3183 H 1 <0> 0.4004 22 H9 -1.4057 -0.4595 6.8674 H 1 <0> 0.4313 23 H10 -2.8689 -0.2386 6.0718 H 1 <0> 0.4102 24 H11 1.6008 -0.8468 1.1424 H 1 <0> 0.4097 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 15 1 7 2 4 1 8 4 5 1 9 4 19 1 10 4 20 1 11 5 6 1 12 5 21 1 13 6 12 1 14 6 7 2 15 7 8 1 16 7 15 1 17 8 9 2 18 8 10 1 19 10 11 2 20 11 12 1 21 11 14 1 22 12 13 1 23 14 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC13508950 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1613 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1334 3 H1 -1.0185 -0.3867 0.0097 H 1 <0> 0.0971 4 C3 0.7362 -0.5070 -1.2502 C.3 1 <0> 0.1219 5 N1 2.1366 -0.0670 -1.1691 N.pl3 1 <0> -0.7319 6 C4 2.8200 -0.2128 0.0216 C.2 1 <0> 0.3362 7 C5 2.1393 -0.4217 1.1867 C.2 1 <0> -0.0443 8 C6 2.8633 -0.5613 2.3879 C.2 1 <0> 0.5395 9 O1 2.2758 -0.7465 3.4448 O.2 1 <0> -0.5314 10 N2 4.2043 -0.4887 2.3615 N.2 1 <0> -0.6302 11 C7 4.8506 -0.2897 1.2329 C.2 1 <0> 0.6561 12 N3 4.1892 -0.1492 0.0520 N.pl3 1 <0> -0.6359 13 H2 4.6863 -0.0037 -0.7681 H 1 <0> 0.4114 14 N4 6.2203 -0.2224 1.2470 N.pl3 1 <0> -0.8242 15 N5 0.7282 -0.4987 1.1829 N.pl3 1 <0> -0.7279 16 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0552 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0611 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0602 19 H6 0.6944 -1.5955 -1.2886 H 1 <0> 0.0691 20 H7 0.2704 -0.0888 -2.1424 H 1 <0> 0.0944 21 H8 2.5751 0.3207 -1.9427 H 1 <0> 0.4004 22 H9 6.7021 -0.3212 2.0830 H 1 <0> 0.4313 23 H10 6.7072 -0.0761 0.4209 H 1 <0> 0.4102 24 H11 0.2488 -0.8695 1.9403 H 1 <0> 0.4097 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 15 1 7 2 4 1 8 4 5 1 9 4 19 1 10 4 20 1 11 5 6 1 12 5 21 1 13 6 12 1 14 6 7 2 15 7 8 1 16 7 15 1 17 8 9 2 18 8 10 1 19 10 11 2 20 11 12 1 21 11 14 1 22 12 13 1 23 14 22 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC03869888 31 32 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -1.3582 1.4337 4.9558 C.2 1 <0> -0.3183 2 C2 -1.4485 0.7385 3.8018 C.2 1 <0> 0.2058 3 N1 -0.4526 -0.1341 3.4567 N.am 1 <0> -0.5283 4 C3 0.6131 -0.3096 4.2588 C.2 1 <0> 0.7022 5 O1 1.4843 -1.0935 3.9351 O.2 1 <0> -0.5480 6 N2 0.7310 0.3742 5.4122 N.am 1 <0> -0.6632 7 H1 1.5336 0.2370 5.9927 H 1 <0> 0.4318 8 C4 -0.2288 1.2434 5.7880 C.2 1 <0> 0.5544 9 O2 -0.1254 1.8588 6.8338 O.2 1 <0> -0.5319 10 C5 -0.5507 -0.8888 2.2048 C.3 1 <0> 0.3002 11 H2 -0.5701 -1.9582 2.4150 H 1 <0> 0.1062 12 C6 0.6484 -0.5549 1.2964 C.3 1 <0> -0.1838 13 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0713 14 H3 0.5191 -0.3794 -0.8811 H 1 <0> 0.0855 15 C8 -1.4355 -0.5772 0.0866 C.3 1 <0> 0.0907 16 H4 -1.4580 -1.6101 -0.2610 H 1 <0> 0.0994 17 O3 -1.7423 -0.5081 1.4967 O.3 1 <0> -0.3452 18 C9 -2.4079 0.2856 -0.7202 C.3 1 <0> 0.1437 19 O4 -3.6991 -0.3265 -0.7220 O.3 1 <0> -0.7577 20 P1 -4.9703 0.3100 -1.4777 P.3 1 <0> 2.1338 21 O5 -4.6331 0.5426 -2.8999 O.2 1 <0> -1.1666 22 O6 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5383 23 H5 -2.1370 2.1259 5.2400 H 1 <0> 0.1728 24 H6 -2.3025 0.8708 3.1541 H 1 <0> 0.1947 25 H7 1.2262 -1.4539 1.0816 H 1 <0> 0.1003 26 H8 1.2791 0.2033 1.7604 H 1 <0> 0.0870 27 H9 -2.4756 1.2755 -0.2690 H 1 <0> 0.0545 28 H10 -2.0479 0.3773 -1.7450 H 1 <0> 0.0544 29 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3710 30 O7 -6.2161 -0.7051 -1.3806 O.3 1 <0> -1.1800 31 O8 -5.3623 1.7087 -0.7835 O.3 1 <0> -1.1986 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC03869889 31 32 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.3138 2 C2 1.1421 1.7757 0.0007 C.2 1 <0> 0.1940 3 N1 1.1054 3.1435 0.0084 N.am 1 <0> -0.5268 4 C3 -0.0703 3.7975 0.0232 C.2 1 <0> 0.6938 5 O1 -0.0798 5.0133 0.0299 O.2 1 <0> -0.5136 6 N2 -1.2361 3.1248 0.0312 N.am 1 <0> -0.6645 7 H1 -2.1007 3.6269 0.0474 H 1 <0> 0.4332 8 C4 -1.2427 1.7765 0.0175 C.2 1 <0> 0.5548 9 O2 -2.2971 1.1671 0.0191 O.2 1 <0> -0.5342 10 C5 2.3581 3.9030 0.0001 C.3 1 <0> 0.2970 11 H2 3.2104 3.2267 0.0657 H 1 <0> 0.1221 12 C6 2.4535 4.7690 -1.2813 C.3 1 <0> -0.1926 13 C7 3.4153 5.8923 -0.8070 C.3 1 <0> 0.0802 14 H3 3.2370 6.8172 -1.3556 H 1 <0> 0.0854 15 C8 3.0266 6.0509 0.6786 C.3 1 <0> 0.0957 16 H4 2.3438 6.8925 0.7957 H 1 <0> 0.1008 17 O3 2.3803 4.8401 1.0885 O.3 1 <0> -0.3414 18 C9 4.2823 6.2804 1.5221 C.3 1 <0> 0.1345 19 O4 3.9062 6.5322 2.8775 O.3 1 <0> -0.7568 20 P1 4.9764 6.8174 4.0459 P.3 1 <0> 2.1373 21 O5 5.8464 7.9483 3.6528 O.2 1 <0> -1.1681 22 O6 4.7783 5.4825 -0.9351 O.3 1 <0> -0.5400 23 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1698 24 H6 2.0900 1.2584 -0.0108 H 1 <0> 0.1800 25 H7 2.8866 4.2034 -2.1063 H 1 <0> 0.0904 26 H8 1.4796 5.1751 -1.5544 H 1 <0> 0.1012 27 H9 4.9155 5.3942 1.4794 H 1 <0> 0.0462 28 H10 4.8305 7.1378 1.1318 H 1 <0> 0.0482 29 H11 5.0706 5.3691 -1.8499 H 1 <0> 0.3717 30 O7 4.1995 7.1858 5.4071 O.3 1 <0> -1.1824 31 O8 5.8772 5.5038 4.2809 O.3 1 <0> -1.2020 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC03869890 31 32 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.7214 3.7567 5.2415 C.2 1 <0> -0.3145 2 C2 0.6873 2.6602 4.4544 C.2 1 <0> 0.1910 3 N1 0.7665 2.7988 3.0954 N.am 1 <0> -0.5347 4 C3 0.8831 4.0171 2.5365 C.2 1 <0> 0.6885 5 O1 0.9566 4.1171 1.3270 O.2 1 <0> -0.5042 6 N2 0.9143 5.1271 3.2971 N.am 1 <0> -0.6637 7 H1 0.9937 6.0252 2.8645 H 1 <0> 0.4345 8 C4 0.8389 5.0330 4.6401 C.2 1 <0> 0.5544 9 O2 0.8713 6.0365 5.3293 O.2 1 <0> -0.5351 10 C5 0.7301 1.6091 2.2413 C.3 1 <0> 0.2904 11 H2 0.7376 0.7107 2.8584 H 1 <0> 0.1285 12 C6 -0.5397 1.6310 1.3634 C.3 1 <0> -0.1919 13 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0799 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0839 15 C8 1.4249 1.6639 -0.0026 C.3 1 <0> 0.0904 16 H4 1.4153 2.6954 -0.3548 H 1 <0> 0.1032 17 O3 1.8626 1.6057 1.3643 O.3 1 <0> -0.3339 18 C9 2.3342 0.8097 -0.8883 C.3 1 <0> 0.1368 19 O4 3.6223 1.4217 -0.9789 O.3 1 <0> -0.7517 20 P1 4.8336 0.7932 -1.8332 P.3 1 <0> 2.1345 21 O5 4.3921 0.5759 -3.2290 O.2 1 <0> -1.1663 22 O6 -0.7800 1.5933 -1.0855 O.3 1 <0> -0.5391 23 H5 0.6601 3.6614 6.3155 H 1 <0> 0.1678 24 H6 0.5984 1.6783 4.8953 H 1 <0> 0.1775 25 H7 -0.9170 2.6476 1.2523 H 1 <0> 0.0959 26 H8 -1.3065 0.9741 1.7740 H 1 <0> 0.0908 27 H9 2.4343 -0.1850 -0.4538 H 1 <0> 0.0388 28 H10 1.8994 0.7289 -1.8845 H 1 <0> 0.0562 29 H11 -1.7016 1.3006 -1.0887 H 1 <0> 0.3732 30 O7 6.0841 1.8072 -1.8176 O.3 1 <0> -1.1801 31 O8 5.2747 -0.6129 -1.1848 O.3 1 <0> -1.2010 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC03869897 19 18 0 0 0 SMALL USER_CHARGES 2,3-dihydroxy-4-phosphonooxy-butanoic acid @ATOM 1 C1 -2.8184 3.4748 -1.2731 C.3 1 <0> 0.1094 2 C2 -1.4832 2.7279 -1.2835 C.3 1 <0> 0.0947 3 H1 -1.4578 2.0406 -2.1292 H 1 <0> 0.0875 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0324 5 H2 -1.3548 2.6270 0.8646 H 1 <0> 0.0951 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4501 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6510 8 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5558 9 O3 -0.4128 3.6673 -1.4009 O.3 1 <0> -0.5302 10 O4 -3.0152 4.1163 -2.5347 O.3 1 <0> -0.7574 11 P1 -4.3201 4.9948 -2.8777 P.3 1 <0> 2.1460 12 O5 -5.5360 4.1839 -2.6445 O.2 1 <0> -1.1730 13 H3 -3.6287 2.7679 -1.0946 H 1 <0> 0.0447 14 H4 -2.8093 4.2244 -0.4818 H 1 <0> 0.0291 15 H5 -2.4388 0.3563 -0.5840 H 1 <0> 0.3702 16 H6 -0.3739 4.3113 -0.6805 H 1 <0> 0.3611 17 O6 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7544 18 O7 -4.3540 6.2972 -1.9318 O.3 1 <0> -1.2090 19 O8 -4.2683 5.4531 -4.4202 O.3 1 <0> -1.1896 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 17 1 13 8 15 1 14 9 16 1 15 10 11 1 16 11 12 2 17 11 18 1 18 11 19 1 @MOLECULE ZINC04557101 63 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1443 2.0146 -0.3291 C.3 1 <0> -0.1543 2 C2 0.3725 0.5057 -0.2196 C.3 1 <0> -0.1259 3 C3 0.8073 -0.0443 -1.5795 C.3 1 <0> -0.1214 4 C4 1.0355 -1.5532 -1.4700 C.3 1 <0> -0.1144 5 C5 1.4703 -2.1033 -2.8299 C.3 1 <0> -0.1024 6 C6 1.6951 -3.5895 -2.7220 C.2 1 <0> -0.1585 7 C7 1.1050 -4.4039 -3.5614 C.2 1 <0> -0.1533 8 C8 0.3399 -3.8508 -4.7360 C.3 1 <0> -0.0828 9 C9 0.8450 -4.4832 -6.0073 C.2 1 <0> -0.1527 10 C10 0.0027 -5.0429 -6.8399 C.2 1 <0> -0.1591 11 C11 -1.4813 -4.9077 -6.6152 C.3 1 <0> -0.1023 12 C12 -2.1412 -4.3593 -7.8820 C.3 1 <0> -0.1141 13 C13 -3.6478 -4.2220 -7.6537 C.3 1 <0> -0.1205 14 C14 -4.3076 -3.6736 -8.9206 C.3 1 <0> -0.1203 15 C15 -5.8143 -3.5363 -8.6923 C.3 1 <0> -0.1200 16 C16 -6.4741 -2.9879 -9.9591 C.3 1 <0> -0.1102 17 C17 -7.9807 -2.8506 -9.7309 C.3 1 <0> -0.1134 18 C18 -8.6306 -2.3105 -10.9787 C.2 1 <0> 0.4600 19 O1 -7.9578 -2.0610 -11.9507 O.2 1 <0> -0.5069 20 O2 -9.9570 -2.1066 -11.0102 O.3 1 <0> -0.3419 21 C19 -10.5057 -1.5928 -12.2255 C.3 1 <0> 0.0355 22 C20 -12.0190 -1.4278 -12.0721 C.3 1 <0> 0.1094 23 H1 -12.4585 -2.3763 -11.7637 H 1 <0> 0.1178 24 C21 -12.6232 -0.9968 -13.4100 C.3 1 <0> 0.0482 25 O3 -14.0473 -0.9554 -13.2983 O.3 1 <0> -0.5606 26 O4 -12.2919 -0.4326 -11.0836 O.3 1 <0> -0.5423 27 H2 1.0695 2.5006 -0.6386 H 1 <0> 0.0534 28 H3 -0.6340 2.2118 -1.0664 H 1 <0> 0.0534 29 H4 -0.1654 2.4065 0.6397 H 1 <0> 0.0535 30 H5 1.1508 0.3086 0.5177 H 1 <0> 0.0605 31 H6 -0.5527 0.0198 0.0900 H 1 <0> 0.0606 32 H7 0.0290 0.1528 -2.3168 H 1 <0> 0.0610 33 H8 1.7325 0.4416 -1.8890 H 1 <0> 0.0613 34 H9 1.8138 -1.7504 -0.7327 H 1 <0> 0.0616 35 H10 0.1103 -2.0392 -1.1604 H 1 <0> 0.0620 36 H11 0.6920 -1.9061 -3.5672 H 1 <0> 0.0755 37 H12 2.3955 -1.6173 -3.1394 H 1 <0> 0.0686 38 H13 2.3428 -3.9832 -1.9526 H 1 <0> 0.1088 39 H14 1.1667 -5.4717 -3.4116 H 1 <0> 0.1083 40 H15 -0.7205 -4.0729 -4.6161 H 1 <0> 0.0831 41 H16 0.4816 -2.7712 -4.7861 H 1 <0> 0.0832 42 H17 1.9013 -4.4749 -6.2318 H 1 <0> 0.1081 43 H18 0.3718 -5.6013 -7.6875 H 1 <0> 0.1087 44 H19 -1.9036 -5.8845 -6.3793 H 1 <0> 0.0685 45 H20 -1.6624 -4.2238 -5.7860 H 1 <0> 0.0755 46 H21 -1.7189 -3.3825 -8.1179 H 1 <0> 0.0621 47 H22 -1.9601 -5.0432 -8.7112 H 1 <0> 0.0618 48 H23 -4.0700 -5.1988 -7.4178 H 1 <0> 0.0620 49 H24 -3.8288 -3.5381 -6.8246 H 1 <0> 0.0617 50 H25 -3.8854 -2.6968 -9.1564 H 1 <0> 0.0628 51 H26 -4.1266 -4.3576 -9.7497 H 1 <0> 0.0628 52 H27 -6.2365 -4.5131 -8.4564 H 1 <0> 0.0653 53 H28 -5.9953 -2.8524 -7.8631 H 1 <0> 0.0653 54 H29 -6.0518 -2.0111 -10.1950 H 1 <0> 0.0720 55 H30 -6.2930 -3.6719 -10.7883 H 1 <0> 0.0720 56 H31 -8.4030 -3.8275 -9.4950 H 1 <0> 0.1076 57 H32 -8.1618 -2.1667 -8.9017 H 1 <0> 0.1080 58 H33 -10.0553 -0.6252 -12.4469 H 1 <0> 0.0742 59 H34 -10.2965 -2.2859 -13.0402 H 1 <0> 0.0799 60 H35 -12.2507 -0.0073 -13.6750 H 1 <0> 0.0542 61 H36 -12.3400 -1.7108 -14.1834 H 1 <0> 0.0599 62 H37 -14.4980 -0.6891 -14.1114 H 1 <0> 0.3848 63 H38 -11.9296 0.4392 -11.2927 H 1 <0> 0.3740 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 2 25 9 42 1 26 10 11 1 27 10 43 1 28 11 12 1 29 11 44 1 30 11 45 1 31 12 13 1 32 12 46 1 33 12 47 1 34 13 14 1 35 13 48 1 36 13 49 1 37 14 15 1 38 14 50 1 39 14 51 1 40 15 16 1 41 15 52 1 42 15 53 1 43 16 17 1 44 16 54 1 45 16 55 1 46 17 18 1 47 17 56 1 48 17 57 1 49 18 19 2 50 18 20 1 51 20 21 1 52 21 22 1 53 21 58 1 54 21 59 1 55 22 23 1 56 22 24 1 57 22 26 1 58 24 25 1 59 24 60 1 60 24 61 1 61 25 62 1 62 26 63 1 @MOLECULE ZINC34633488 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2759 -2.6439 1.1273 C.3 1 <0> -0.0546 2 N1 0.9937 -1.9102 1.2152 N.4 1 <0> -0.2576 3 C2 1.8570 -2.3775 0.2276 C.2 1 <0> -0.3817 4 C3 1.8296 -3.7380 -0.1107 C.2 1 <0> 0.5872 5 O1 1.0578 -4.5005 0.4495 O.2 1 <0> -0.5225 6 N2 2.6687 -4.1917 -1.0635 N.am 1 <0> -0.6536 7 H1 2.6576 -5.1296 -1.3107 H 1 <0> 0.4299 8 C4 3.5308 -3.3380 -1.6801 C.2 1 <0> 0.7004 9 N3 3.5620 -2.0592 -1.3703 N.2 1 <0> -0.6100 10 C5 2.7458 -1.5525 -0.4376 C.2 1 <0> 0.5596 11 N4 2.7945 -0.1978 -0.1551 N.pl3 1 <0> -0.6895 12 C6 2.0625 0.2798 1.0302 C.3 1 <0> 0.1024 13 C7 0.7273 -0.4767 1.0720 C.3 1 <0> -0.0030 14 H2 0.1783 -0.2985 0.1474 H 1 <0> 0.1493 15 C8 -0.1002 0.0114 2.2627 C.3 1 <0> 0.1144 16 N5 -0.4261 1.4284 2.0828 N.pl3 1 <0> -0.7479 17 C9 -1.0873 2.1230 3.0897 C.ar 1 <0> 0.2016 18 C10 -1.4338 1.4719 4.2705 C.ar 1 <0> -0.2002 19 C11 -2.0882 2.1566 5.2689 C.ar 1 <0> -0.0215 20 C12 -2.4049 3.5072 5.0964 C.ar 1 <0> -0.1399 21 C13 -2.0556 4.1581 3.9096 C.ar 1 <0> -0.0389 22 C14 -1.3963 3.4694 2.9173 C.ar 1 <0> -0.1843 23 C15 -3.1068 4.2440 6.1645 C.2 1 <0> 0.5491 24 O2 -3.4105 3.6765 7.1961 O.2 1 <0> -0.5557 25 N6 -3.4115 5.5461 5.9968 N.am 1 <0> -0.6742 26 C16 -4.1085 6.2778 7.0574 C.3 1 <0> 0.0722 27 H3 -3.7745 5.9146 8.0293 H 1 <0> 0.0790 28 C17 -3.7972 7.7709 6.9365 C.3 1 <0> -0.0816 29 C18 -2.3074 8.0039 7.1957 C.3 1 <0> -0.1769 30 C19 -2.0008 9.4745 7.0765 C.2 1 <0> 0.4897 31 O3 -2.8913 10.2632 6.8090 O.co2 1 <0> -0.6951 32 O4 -0.8622 9.8757 7.2476 O.co2 1 <0> -0.7200 33 C20 -5.5940 6.0620 6.9239 C.2 1 <0> 0.4955 34 O5 -6.0301 5.3619 6.0261 O.co2 1 <0> -0.6992 35 O6 -6.3598 6.5875 7.7138 O.co2 1 <0> -0.6960 36 N7 4.3809 -3.8181 -2.6403 N.pl3 1 <0> -0.7915 37 H4 -0.5642 -2.7470 0.0812 H 1 <0> 0.1132 38 H5 -0.1557 -3.6326 1.5702 H 1 <0> 0.1513 39 H6 -1.0499 -2.0965 1.6652 H 1 <0> 0.1193 40 H7 3.2933 0.4149 -0.7178 H 1 <0> 0.4345 41 H8 2.6375 0.0686 1.9318 H 1 <0> 0.1080 42 H9 1.8800 1.3512 0.9473 H 1 <0> 0.1416 43 H10 -1.0213 -0.5679 2.3270 H 1 <0> 0.0884 44 H11 0.4737 -0.1157 3.1806 H 1 <0> 0.0887 45 H12 -0.1807 1.8820 1.2613 H 1 <0> 0.4016 46 H13 -1.1892 0.4284 4.4030 H 1 <0> 0.1179 47 H14 -2.3571 1.6509 6.1845 H 1 <0> 0.1373 48 H15 -2.2993 5.2014 3.7733 H 1 <0> 0.1341 49 H16 -1.1219 3.9729 2.0021 H 1 <0> 0.1248 50 H17 -3.1693 5.9988 5.1738 H 1 <0> 0.3880 51 H18 -4.0495 8.1145 5.9333 H 1 <0> 0.0552 52 H19 -4.3844 8.3250 7.6687 H 1 <0> 0.0808 53 H20 -2.0551 7.6602 8.1989 H 1 <0> 0.0525 54 H21 -1.7202 7.4498 6.4634 H 1 <0> 0.0481 55 H22 4.3650 -4.7590 -2.8756 H 1 <0> 0.4274 56 H23 4.9989 -3.2172 -3.0852 H 1 <0> 0.4401 57 H24 1.4084 -2.0787 2.1195 H 1 <0> 0.4124 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 13 1 6 2 3 1 7 2 57 1 8 3 10 2 9 3 4 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 8 1 14 8 9 2 15 8 36 1 16 9 10 1 17 10 11 1 18 11 12 1 19 11 40 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 15 1 25 15 16 1 26 15 43 1 27 15 44 1 28 16 17 1 29 16 45 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 46 1 34 19 20 ar 35 19 47 1 36 20 21 ar 37 20 23 1 38 21 22 ar 39 21 48 1 40 22 49 1 41 23 24 2 42 23 25 am 43 25 26 1 44 25 50 1 45 26 27 1 46 26 28 1 47 26 33 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 2 55 30 32 1 56 33 34 2 57 33 35 1 58 36 55 1 59 36 56 1 @MOLECULE ZINC02584195 25 27 0 0 0 SMALL USER_CHARGES 2-(6-hydroxybenzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid @ATOM 1 C1 -0.9906 3.5437 0.0313 C.ar 1 <0> -0.1379 2 C2 -1.1428 2.1944 0.0304 C.ar 1 <0> -0.0334 3 C3 -0.0161 1.3350 0.0094 C.ar 1 <0> 0.0742 4 C4 1.2526 1.9673 0.0007 C.ar 1 <0> -0.1333 5 C5 1.3988 3.3327 0.0070 C.ar 1 <0> -0.0932 6 C6 0.2700 4.1379 0.0225 C.ar 1 <0> 0.1313 7 O1 0.3916 5.4915 0.0285 O.3 1 <0> -0.4908 8 S1 2.3633 0.5807 -0.0174 S.3 1 <0> 0.0516 9 C7 1.1164 -0.7004 -0.0124 C.2 1 <0> 0.2391 10 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4623 11 C8 1.2936 -2.1680 -0.0219 C.2 1 <0> 0.2327 12 N2 0.3602 -3.0662 -0.0183 N.2 1 <0> -0.4108 13 C9 0.6565 -4.4804 -0.0294 C.3 1 <0> 0.0077 14 H1 0.2191 -4.9385 0.8576 H 1 <0> 0.1284 15 C10 2.1733 -4.7732 -0.0457 C.3 1 <0> -0.0598 16 S2 2.8345 -3.0620 -0.0487 S.3 1 <0> -0.2270 17 C11 0.0315 -5.0987 -1.2534 C.2 1 <0> 0.4853 18 O2 -0.2959 -4.3999 -2.1831 O.co2 1 <0> -0.6050 19 H2 -1.8687 4.1723 0.0434 H 1 <0> 0.1407 20 H3 -2.1360 1.7703 0.0422 H 1 <0> 0.1418 21 H4 2.3839 3.7754 -0.0004 H 1 <0> 0.1411 22 H5 0.4180 5.8879 -0.8531 H 1 <0> 0.3946 23 H6 2.4804 -5.3176 0.8473 H 1 <0> 0.1144 24 H7 2.4631 -5.3078 -0.9503 H 1 <0> 0.1163 25 O3 -0.1615 -6.4258 -1.3107 O.co2 1 <0> -0.7457 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 22 1 14 8 9 1 15 9 10 2 16 9 11 1 17 11 16 1 18 11 12 2 19 12 13 1 20 13 14 1 21 13 15 1 22 13 17 1 23 15 16 1 24 15 23 1 25 15 24 1 26 17 18 2 27 17 25 1 @MOLECULE ZINC36046229 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0723 1.2498 0.7466 C.3 1 <0> 0.0237 2 O1 -0.0557 -0.1476 0.4484 O.3 1 <0> -0.3049 3 C2 -1.2528 -0.7374 0.1863 C.ar 1 <0> 0.1533 4 C3 -2.4140 0.0148 0.2105 C.ar 1 <0> -0.2379 5 C4 -3.6421 -0.5908 -0.0586 C.ar 1 <0> 0.0213 6 C5 -3.6958 -1.9542 -0.3515 C.ar 1 <0> -0.2267 7 C6 -2.5319 -2.7022 -0.3745 C.ar 1 <0> 0.1787 8 C7 -1.3083 -2.0950 -0.1115 C.ar 1 <0> 0.0208 9 O2 -0.1646 -2.8314 -0.1402 O.3 1 <0> -0.2841 10 C8 0.2407 -3.4482 1.0835 C.3 1 <0> 0.2272 11 H1 0.2335 -2.7079 1.8835 H 1 <0> 0.0543 12 C9 1.6537 -4.0157 0.9256 C.3 1 <0> 0.0690 13 H2 2.3520 -3.2035 0.7234 H 1 <0> 0.0688 14 C10 2.0574 -4.7272 2.2206 C.3 1 <0> 0.0794 15 H3 2.0886 -4.0068 3.0380 H 1 <0> 0.0766 16 C11 1.0259 -5.8150 2.5354 C.3 1 <0> 0.0919 17 H4 1.2751 -6.2896 3.4845 H 1 <0> 0.0709 18 C12 -0.3629 -5.1780 2.6311 C.3 1 <0> 0.1111 19 H5 -0.3780 -4.4605 3.4515 H 1 <0> 0.0743 20 O3 -0.6634 -4.5069 1.4058 O.3 1 <0> -0.3527 21 C13 -1.4072 -6.2668 2.8862 C.3 1 <0> 0.0922 22 O4 -2.6855 -5.6620 3.0912 O.3 1 <0> -0.5672 23 O5 1.0326 -6.7948 1.4952 O.3 1 <0> -0.5271 24 O6 3.3467 -5.3215 2.0577 O.3 1 <0> -0.5479 25 O7 1.6763 -4.9460 -0.1589 O.3 1 <0> -0.5224 26 O8 -2.5837 -4.0309 -0.6599 O.3 1 <0> -0.2786 27 C14 -3.8727 -4.5876 -0.9257 C.3 1 <0> 0.0269 28 C15 -4.8836 0.2101 -0.0329 C.2 1 <0> -0.1163 29 C16 -4.8683 1.4703 -0.4450 C.2 1 <0> -0.1303 30 C17 -3.6363 2.0317 -1.1070 C.3 1 <0> 0.0895 31 O9 -4.0175 2.7951 -2.2533 O.3 1 <0> -0.5708 32 H6 0.9448 1.5932 0.9355 H 1 <0> 0.1049 33 H7 -0.4894 1.7968 -0.0990 H 1 <0> 0.0565 34 H8 -0.6852 1.4254 1.6308 H 1 <0> 0.0581 35 H9 -2.3700 1.0697 0.4378 H 1 <0> 0.1390 36 H10 -4.6452 -2.4252 -0.5597 H 1 <0> 0.1384 37 H11 -1.4545 -6.9336 2.0253 H 1 <0> 0.0691 38 H12 -1.1286 -6.8369 3.7725 H 1 <0> 0.0605 39 H13 -3.3975 -6.2945 3.2590 H 1 <0> 0.3807 40 H14 1.8847 -7.2362 1.3761 H 1 <0> 0.3833 41 H15 4.0480 -4.6888 1.8500 H 1 <0> 0.3858 42 H16 1.4263 -4.5630 -1.0109 H 1 <0> 0.3816 43 H17 -3.7720 -5.6520 -1.1379 H 1 <0> 0.1019 44 H18 -4.5145 -4.4497 -0.0555 H 1 <0> 0.0572 45 H19 -4.3147 -4.0857 -1.7864 H 1 <0> 0.0542 46 H20 -5.8036 -0.2310 0.3215 H 1 <0> 0.1334 47 H21 -5.7387 2.0945 -0.3062 H 1 <0> 0.1275 48 H22 -3.1060 2.6731 -0.4032 H 1 <0> 0.0540 49 H23 -2.9849 1.2139 -1.4153 H 1 <0> 0.0677 50 H24 -3.2731 3.1873 -2.7299 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 6 36 1 14 7 8 ar 15 7 26 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 37 1 35 21 38 1 36 22 39 1 37 23 40 1 38 24 41 1 39 25 42 1 40 26 27 1 41 27 43 1 42 27 44 1 43 27 45 1 44 28 29 2 45 28 46 1 46 29 30 1 47 29 47 1 48 30 31 1 49 30 48 1 50 30 49 1 51 31 50 1 @MOLECULE ZINC01849800 21 21 0 0 0 SMALL USER_CHARGES 2-methoxy-4-vinyl-phenol @ATOM 1 C1 -4.7887 -0.3538 0.0219 C.3 1 <0> 0.0239 2 O1 -4.8775 1.0725 0.0305 O.3 1 <0> -0.3077 3 C2 -3.7065 1.7640 0.0292 C.ar 1 <0> 0.1050 4 C3 -2.5021 1.0845 0.0198 C.ar 1 <0> -0.1869 5 C4 -1.3022 1.7972 0.0180 C.ar 1 <0> -0.0275 6 C5 -1.3228 3.1926 0.0314 C.ar 1 <0> -0.1365 7 C6 -2.5275 3.8648 0.0345 C.ar 1 <0> -0.1036 8 C7 -3.7201 3.1567 0.0368 C.ar 1 <0> 0.0730 9 O2 -4.9049 3.8235 0.0460 O.3 1 <0> -0.4863 10 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1249 11 C9 1.1266 1.7544 0.0007 C.2 1 <0> -0.1683 12 H1 -4.2573 -0.6793 -0.8724 H 1 <0> 0.0566 13 H2 -4.2492 -0.6895 0.9076 H 1 <0> 0.0561 14 H3 -5.7917 -0.7803 0.0240 H 1 <0> 0.1029 15 H4 -2.4901 0.0046 0.0143 H 1 <0> 0.1347 16 H5 -0.3955 3.7463 0.0346 H 1 <0> 0.1326 17 H6 -2.5420 4.9446 0.0400 H 1 <0> 0.1385 18 H7 -5.2434 4.0116 0.9320 H 1 <0> 0.3874 19 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1194 20 H9 2.0691 1.2271 -0.0111 H 1 <0> 0.1077 21 H10 1.1120 2.8342 0.0067 H 1 <0> 0.1038 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 17 1 16 8 9 1 17 9 18 1 18 10 11 2 19 10 19 1 20 11 20 1 21 11 21 1 @MOLECULE ZINC36046230 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0857 0.5454 1.7031 C.3 1 <0> 0.0376 2 O1 -0.2693 -0.8319 1.5655 O.3 1 <0> -0.2854 3 C2 -1.5275 -1.1043 1.1267 C.ar 1 <0> 0.1715 4 C3 -2.3959 -0.0684 0.8308 C.ar 1 <0> -0.2299 5 C4 -3.6867 -0.3486 0.3806 C.ar 1 <0> 0.0180 6 C5 -4.0985 -1.6734 0.2300 C.ar 1 <0> -0.2250 7 C6 -3.2265 -2.7059 0.5272 C.ar 1 <0> 0.1484 8 C7 -1.9384 -2.4241 0.9703 C.ar 1 <0> 0.0268 9 O2 -1.0810 -3.4408 1.2566 O.3 1 <0> -0.3196 10 C8 -1.2014 -4.0478 2.5447 C.3 1 <0> 0.2171 11 H1 -2.2546 -4.2125 2.7719 H 1 <0> 0.1027 12 C9 -0.4625 -5.3886 2.5483 C.3 1 <0> 0.0685 13 H2 -0.8681 -6.0302 1.7660 H 1 <0> 0.0730 14 C10 1.0268 -5.1428 2.2877 C.3 1 <0> 0.0834 15 H3 1.1564 -4.7058 1.2975 H 1 <0> 0.0846 16 C11 1.5671 -4.1784 3.3481 C.3 1 <0> 0.0913 17 H4 2.6129 -3.9545 3.1378 H 1 <0> 0.0671 18 C12 0.7498 -2.8843 3.3135 C.3 1 <0> 0.1052 19 H5 0.8672 -2.4061 2.3411 H 1 <0> 0.1011 20 O3 -0.6297 -3.1875 3.5322 O.3 1 <0> -0.3514 21 C13 1.2446 -1.9390 4.4100 C.3 1 <0> 0.0936 22 O4 0.5623 -0.6879 4.3039 O.3 1 <0> -0.5601 23 O5 1.4578 -4.7793 4.6400 O.3 1 <0> -0.5340 24 O6 1.7356 -6.3815 2.3600 O.3 1 <0> -0.5550 25 O7 -0.6281 -6.0216 3.8187 O.3 1 <0> -0.5186 26 O8 -3.6273 -3.9972 0.3805 O.3 1 <0> -0.3078 27 C14 -4.9612 -4.2137 -0.0842 C.3 1 <0> 0.0245 28 C15 -4.6162 0.7559 0.0644 C.2 1 <0> -0.1174 29 C16 -4.1600 1.8649 -0.5013 C.2 1 <0> -0.1295 30 C17 -2.7410 1.9250 -1.0053 C.3 1 <0> 0.0913 31 O9 -2.7197 2.5363 -2.2968 O.3 1 <0> -0.5710 32 H6 1.1128 0.6220 2.0597 H 1 <0> 0.1017 33 H7 -0.0011 1.0414 0.7363 H 1 <0> 0.0454 34 H8 -0.5838 1.0235 2.4181 H 1 <0> 0.0585 35 H9 -2.0751 0.9561 0.9485 H 1 <0> 0.1385 36 H10 -5.0972 -1.8926 -0.1179 H 1 <0> 0.1374 37 H11 1.0455 -2.3797 5.3869 H 1 <0> 0.0617 38 H12 2.3167 -1.7790 4.2953 H 1 <0> 0.0559 39 H13 0.8267 -0.0380 4.9694 H 1 <0> 0.3749 40 H14 1.9488 -5.6074 4.7314 H 1 <0> 0.3816 41 H15 1.4396 -7.0420 1.7188 H 1 <0> 0.3841 42 H16 -1.5491 -6.2033 4.0506 H 1 <0> 0.3744 43 H17 -5.1515 -5.2845 -0.1564 H 1 <0> 0.1038 44 H18 -5.6669 -3.7656 0.6153 H 1 <0> 0.0584 45 H19 -5.0826 -3.7560 -1.0660 H 1 <0> 0.0595 46 H20 -5.6671 0.6597 0.2941 H 1 <0> 0.1327 47 H21 -4.8053 2.7252 -0.6009 H 1 <0> 0.1272 48 H22 -2.1349 2.5122 -0.3154 H 1 <0> 0.0545 49 H23 -2.3370 0.9150 -1.0746 H 1 <0> 0.0658 50 H24 -1.8363 2.6083 -2.6833 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 6 36 1 14 7 8 ar 15 7 26 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 37 1 35 21 38 1 36 22 39 1 37 23 40 1 38 24 41 1 39 25 42 1 40 26 27 1 41 27 43 1 42 27 44 1 43 27 45 1 44 28 29 2 45 28 46 1 46 29 30 1 47 29 47 1 48 30 31 1 49 30 48 1 50 30 49 1 51 31 50 1 @MOLECULE ZINC05669265 37 40 0 0 0 SMALL USER_CHARGES 2,5,6-trihydroxy-6-(1H-indol-3-ylmethyl)-4,8-dioxabicyclo[3.3.0]octan-7-one @ATOM 1 C1 -2.2654 1.9245 3.6191 C.ar 1 <0> -0.1395 2 C2 -2.7828 3.1661 3.9629 C.ar 1 <0> -0.0972 3 C3 -2.0956 4.3214 3.6620 C.ar 1 <0> -0.1281 4 C4 -0.8760 4.2465 2.9969 C.ar 1 <0> 0.0974 5 C5 -0.3574 2.9863 2.6482 C.ar 1 <0> -0.0898 6 C6 -1.0673 1.8276 2.9695 C.ar 1 <0> -0.0700 7 C7 0.9176 3.2454 1.9750 C.2 1 <0> -0.1969 8 C8 1.0840 4.5771 1.9489 C.2 1 <0> 0.0689 9 N1 0.0223 5.1918 2.5549 N.pl3 1 <0> -0.5917 10 H1 -0.0821 6.1507 2.6575 H 1 <0> 0.4179 11 C9 1.8604 2.2130 1.4126 C.3 1 <0> -0.0446 12 C10 1.4165 1.8336 -0.0016 C.3 1 <0> 0.1057 13 C11 -0.0162 1.3425 0.0094 C.2 1 <0> 0.4699 14 O1 -1.0041 2.0381 0.0181 O.2 1 <0> -0.3980 15 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3297 16 C12 1.1487 -0.4372 -0.7788 C.3 1 <0> 0.0339 17 H2 0.9054 -0.5206 -1.8381 H 1 <0> 0.1338 18 C13 2.2429 0.6318 -0.5218 C.3 1 <0> 0.2723 19 O3 3.0346 0.1260 0.5644 O.3 1 <0> -0.3558 20 C14 2.9788 -1.3006 0.5824 C.3 1 <0> 0.0135 21 C15 1.7298 -1.7467 -0.2261 C.3 1 <0> 0.0755 22 H3 0.9973 -2.2489 0.4058 H 1 <0> 0.1047 23 O4 2.1321 -2.6024 -1.2976 O.3 1 <0> -0.5519 24 O5 3.0161 0.9402 -1.6832 O.3 1 <0> -0.5034 25 O6 1.5529 2.9499 -0.8833 O.3 1 <0> -0.5113 26 H4 -2.8142 1.0281 3.8674 H 1 <0> 0.1219 27 H5 -3.7309 3.2264 4.4766 H 1 <0> 0.1257 28 H6 -2.5074 5.2826 3.9320 H 1 <0> 0.1202 29 H7 -0.6710 0.8584 2.7052 H 1 <0> 0.1128 30 H8 1.9308 5.0877 1.5146 H 1 <0> 0.1742 31 H9 1.8491 1.3267 2.0470 H 1 <0> 0.0965 32 H10 2.8698 2.6228 1.3789 H 1 <0> 0.1019 33 H11 3.8837 -1.7104 0.1337 H 1 <0> 0.0851 34 H12 2.8850 -1.6527 1.6097 H 1 <0> 0.1041 35 H13 2.5072 -3.4453 -1.0082 H 1 <0> 0.3968 36 H14 3.5014 0.1857 -2.0444 H 1 <0> 0.3880 37 H15 1.0186 3.7161 -0.6333 H 1 <0> 0.3872 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 30 1 17 9 10 1 18 11 12 1 19 11 31 1 20 11 32 1 21 12 18 1 22 12 13 1 23 12 25 1 24 13 14 2 25 13 15 1 26 15 16 1 27 16 17 1 28 16 21 1 29 16 18 1 30 18 19 1 31 18 24 1 32 19 20 1 33 20 21 1 34 20 33 1 35 20 34 1 36 21 22 1 37 21 23 1 38 23 35 1 39 24 36 1 40 25 37 1 @MOLECULE ZINC00056350 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.2966 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1844 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5331 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7048 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5370 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6572 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4328 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5484 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5113 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3094 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1141 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> -0.1953 13 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0815 14 H3 6.3116 2.8605 0.9593 H 1 <0> 0.0889 15 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0919 16 H4 5.2100 4.4516 -0.2711 H 1 <0> 0.0995 17 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3595 18 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.0889 19 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.5726 20 O5 5.4391 3.4472 2.7516 O.3 1 <0> -0.5535 21 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1747 22 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1867 23 H7 3.7751 1.6965 2.1205 H 1 <0> 0.0957 24 H8 5.0279 0.9021 1.1103 H 1 <0> 0.1097 25 H9 3.5619 5.0287 2.2345 H 1 <0> 0.0596 26 H10 5.1840 5.6939 1.9269 H 1 <0> 0.0716 27 H11 3.4607 7.1669 1.1744 H 1 <0> 0.3845 28 H12 5.8440 2.7789 3.3212 H 1 <0> 0.3891 @BOND 1 1 8 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC12484919 73 75 0 0 0 SMALL USER_CHARGES (1R,3Z)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol @ATOM 1 C1 -0.7184 2.0950 4.3435 C.3 1 <0> -0.1579 2 C2 0.5246 1.6803 3.5537 C.3 1 <0> -0.0893 3 H1 0.7044 0.6143 3.6925 H 1 <0> 0.0805 4 C3 1.7347 2.4711 4.0550 C.3 1 <0> -0.1165 5 C4 2.0300 2.0861 5.5060 C.3 1 <0> -0.1181 6 C5 3.2400 2.8769 6.0074 C.3 1 <0> -0.1441 7 C6 3.5353 2.4919 7.4584 C.3 1 <0> 0.1248 8 C7 4.6648 3.3708 7.9995 C.3 1 <0> -0.1802 9 C8 2.2785 2.6972 8.3064 C.3 1 <0> -0.1424 10 O1 3.9301 1.1198 7.5162 O.3 1 <0> -0.5598 11 C9 0.3053 1.9713 2.0677 C.3 1 <0> -0.0755 12 H2 -0.0187 3.0029 1.9305 H 1 <0> 0.0718 13 C10 1.6024 1.7114 1.2775 C.3 1 <0> -0.1185 14 C11 1.1320 1.2148 -0.1042 C.3 1 <0> -0.1131 15 C12 -0.2142 0.5168 0.1507 C.3 1 <0> -0.0389 16 H3 -0.0033 -0.5472 0.2585 H 1 <0> 0.0738 17 C13 -0.7408 1.0029 1.4830 C.3 1 <0> -0.0431 18 C14 -2.0953 1.6762 1.4437 C.3 1 <0> -0.1072 19 C15 -3.0455 0.9803 0.4729 C.3 1 <0> -0.1189 20 C16 -2.5121 1.1990 -0.9477 C.3 1 <0> -0.0879 21 C17 -1.1201 0.6680 -1.0140 C.2 1 <0> -0.0842 22 C18 -0.6656 0.2963 -2.2107 C.2 1 <0> -0.1601 23 C19 -1.5219 0.4259 -3.3919 C.2 1 <0> -0.1115 24 C20 -1.0620 0.0498 -4.6030 C.2 1 <0> -0.0891 25 C21 -1.9187 0.1621 -5.8482 C.3 1 <0> -0.1110 26 C22 -1.0707 0.8064 -6.9557 C.3 1 <0> 0.1084 27 H4 -0.7754 1.8108 -6.6523 H 1 <0> 0.0574 28 C23 0.1799 -0.0378 -7.2042 C.3 1 <0> -0.1112 29 C24 1.0886 0.0052 -5.9714 C.3 1 <0> -0.0801 30 C25 0.2996 -0.4973 -4.7788 C.2 1 <0> -0.0893 31 C26 0.8089 -1.3899 -3.9300 C.2 1 <0> -0.1822 32 O2 -1.8404 0.8802 -8.1574 O.3 1 <0> -0.5676 33 C27 -0.8499 -0.2006 2.4214 C.3 1 <0> -0.1548 34 H5 -1.6003 1.6287 3.9042 H 1 <0> 0.0654 35 H6 -0.6149 1.7726 5.3795 H 1 <0> 0.0537 36 H7 -0.8256 3.1792 4.3093 H 1 <0> 0.0515 37 H8 2.6011 2.2416 3.4347 H 1 <0> 0.0620 38 H9 1.5200 3.5383 3.9987 H 1 <0> 0.0575 39 H10 1.1636 2.3156 6.1263 H 1 <0> 0.0669 40 H11 2.2447 1.0190 5.5623 H 1 <0> 0.0657 41 H12 4.1064 2.6474 5.3870 H 1 <0> 0.0626 42 H13 3.0253 3.9441 5.9511 H 1 <0> 0.0690 43 H14 4.3636 4.4175 7.9554 H 1 <0> 0.0651 44 H15 4.8751 3.0965 9.0332 H 1 <0> 0.0633 45 H16 5.5602 3.2246 7.3954 H 1 <0> 0.0572 46 H17 1.4738 2.0711 7.9209 H 1 <0> 0.0666 47 H18 2.4888 2.4229 9.3401 H 1 <0> 0.0604 48 H19 1.9773 3.7439 8.2623 H 1 <0> 0.0683 49 H20 4.7222 0.9163 7.0002 H 1 <0> 0.3742 50 H21 2.2006 0.9460 1.7720 H 1 <0> 0.0659 51 H22 2.1747 2.6333 1.1745 H 1 <0> 0.0645 52 H23 1.8519 0.5078 -0.5166 H 1 <0> 0.0642 53 H24 0.9980 2.0573 -0.7827 H 1 <0> 0.0654 54 H25 -2.5309 1.6565 2.4427 H 1 <0> 0.0666 55 H26 -1.9675 2.7134 1.1338 H 1 <0> 0.0595 56 H27 -3.0813 -0.0866 0.6931 H 1 <0> 0.0645 57 H28 -4.0436 1.4090 0.5629 H 1 <0> 0.0640 58 H29 -3.1464 0.6741 -1.6620 H 1 <0> 0.0749 59 H30 -2.5064 2.2646 -1.1768 H 1 <0> 0.0742 60 H31 0.3340 -0.1003 -2.3093 H 1 <0> 0.1236 61 H32 -2.5216 0.8226 -3.2933 H 1 <0> 0.1207 62 H33 -2.2441 -0.8301 -6.1608 H 1 <0> 0.0836 63 H34 -2.7883 0.7858 -5.6406 H 1 <0> 0.0721 64 H35 0.7187 0.3574 -8.0653 H 1 <0> 0.0744 65 H36 -0.1125 -1.0688 -7.4030 H 1 <0> 0.0714 66 H37 1.4143 1.0296 -5.7909 H 1 <0> 0.0764 67 H38 1.9569 -0.6337 -6.1328 H 1 <0> 0.0780 68 H39 0.2233 -1.7303 -3.0887 H 1 <0> 0.1069 69 H40 1.8071 -1.7726 -4.0834 H 1 <0> 0.1033 70 H41 -2.6506 1.4015 -8.0742 H 1 <0> 0.3790 71 H42 0.1465 -0.5901 2.6302 H 1 <0> 0.0572 72 H43 -1.3223 0.1076 3.3541 H 1 <0> 0.0669 73 H44 -1.4516 -0.9767 1.9485 H 1 <0> 0.0492 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 49 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 52 1 35 14 53 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 33 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 56 1 46 19 57 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 2 51 22 23 1 52 22 60 1 53 23 24 2 54 23 61 1 55 24 30 1 56 24 25 1 57 25 26 1 58 25 62 1 59 25 63 1 60 26 27 1 61 26 28 1 62 26 32 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 66 1 68 29 67 1 69 30 31 2 70 31 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 @MOLECULE ZINC03869910 27 27 0 0 0 SMALL USER_CHARGES [2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0806 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0372 3 H1 -1.9795 -0.1411 0.8706 H 1 <0> 0.0813 4 C3 -1.4432 -2.0836 0.0179 C.3 1 <0> 0.0452 5 H2 -1.3731 -2.4697 1.0348 H 1 <0> 0.0782 6 C4 -2.8270 -2.4011 -0.5994 C.3 1 <0> 0.1062 7 H3 -3.5556 -2.6092 0.1841 H 1 <0> 0.0922 8 C5 -3.2052 -1.1153 -1.3599 C.3 1 <0> 0.2737 9 O1 -2.1089 -0.1965 -1.2177 O.3 1 <0> -0.3329 10 C6 -3.4292 -1.4330 -2.8397 C.3 1 <0> 0.1353 11 O2 -3.7630 -0.2325 -3.5394 O.3 1 <0> -0.7581 12 P1 -4.0660 -0.1943 -5.1202 P.3 1 <0> 2.1390 13 O3 -5.1420 -1.1590 -5.4398 O.2 1 <0> -1.1674 14 O4 -4.3902 -0.5487 -0.7971 O.3 1 <0> -0.5719 15 O5 -2.7309 -3.5056 -1.5010 O.3 1 <0> -0.5211 16 O6 -0.3902 -2.6029 -0.7966 O.3 1 <0> -0.5302 17 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5565 18 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0644 19 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0519 20 H6 -2.5187 -1.8583 -3.2619 H 1 <0> 0.0551 21 H7 -4.2446 -2.1496 -2.9381 H 1 <0> 0.0562 22 H8 -4.6760 0.2703 -1.2246 H 1 <0> 0.4035 23 H9 -2.4951 -4.3413 -1.0755 H 1 <0> 0.3748 24 H10 0.4959 -2.3536 -0.5001 H 1 <0> 0.3711 25 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3753 26 O8 -4.5316 1.2881 -5.5417 O.3 1 <0> -1.1818 27 O9 -2.7328 -0.5892 -5.9318 O.3 1 <0> -1.2014 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 13 2 22 12 26 1 23 12 27 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE ZINC03869911 27 27 0 0 0 SMALL USER_CHARGES [2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.8445 2.7098 -3.2213 C.3 1 <0> 0.0883 2 C2 1.7597 2.5268 -2.1580 C.3 1 <0> 0.0471 3 H1 0.7721 2.4922 -2.6178 H 1 <0> 0.0948 4 C3 2.0203 1.2444 -1.3274 C.3 1 <0> 0.0469 5 H2 3.0874 1.1017 -1.1567 H 1 <0> 0.0818 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1032 7 H3 1.8704 1.2178 0.8518 H 1 <0> 0.0885 8 C5 1.1711 3.0984 0.0075 C.3 1 <0> 0.2824 9 O1 1.8267 3.5833 -1.1762 O.3 1 <0> -0.3521 10 C6 -0.3025 3.5097 -0.0046 C.3 1 <0> 0.1165 11 O2 -0.3993 4.9354 0.0042 O.3 1 <0> -0.7564 12 P1 -1.8057 5.7189 -0.0048 P.3 1 <0> 2.1381 13 O3 -2.6377 5.2520 1.1267 O.2 1 <0> -1.1669 14 O4 1.8133 3.6268 1.1696 O.3 1 <0> -0.5494 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5263 16 O6 1.4500 0.0995 -1.9646 O.3 1 <0> -0.5459 17 O7 2.5741 3.8905 -3.9794 O.3 1 <0> -0.5496 18 H4 3.8163 2.8038 -2.7365 H 1 <0> 0.0510 19 H5 2.8519 1.8454 -3.8853 H 1 <0> 0.0534 20 H6 -0.7815 3.1185 -0.9022 H 1 <0> 0.0468 21 H7 -0.7996 3.1064 0.8776 H 1 <0> 0.0553 22 H8 1.7762 4.5908 1.2354 H 1 <0> 0.4050 23 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3792 24 H10 1.8761 -0.1392 -2.7992 H 1 <0> 0.3785 25 H11 3.2231 4.0695 -4.6735 H 1 <0> 0.3721 26 O8 -1.5401 7.3001 0.1411 O.3 1 <0> -1.1813 27 O9 -2.5727 5.4291 -1.3903 O.3 1 <0> -1.2012 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 13 2 22 12 26 1 23 12 27 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE ZINC03869912 27 27 0 0 0 SMALL USER_CHARGES [2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 2.0942 2.5658 -3.4794 C.3 1 <0> 0.0855 2 C2 2.2589 2.6359 -1.9599 C.3 1 <0> 0.0392 3 H1 3.2525 3.0032 -1.7032 H 1 <0> 0.0850 4 C3 2.0182 1.2479 -1.3259 C.3 1 <0> 0.0489 5 H2 1.3904 0.6359 -1.9735 H 1 <0> 0.0821 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1026 7 H3 1.8711 1.2172 0.8511 H 1 <0> 0.0955 8 C5 1.1715 3.1022 0.0075 C.3 1 <0> 0.2784 9 O1 1.2440 3.4862 -1.3829 O.3 1 <0> -0.3368 10 C6 -0.1675 3.5328 0.6098 C.3 1 <0> 0.1327 11 O2 -0.2534 4.9592 0.6091 O.3 1 <0> -0.7566 12 P1 -1.5307 5.7610 1.1727 P.3 1 <0> 2.1364 13 O3 -2.7537 5.2838 0.4893 O.2 1 <0> -1.1648 14 O4 2.2541 3.6774 0.7418 O.3 1 <0> -0.5649 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5313 16 O6 3.2617 0.5930 -1.0677 O.3 1 <0> -0.5511 17 O7 2.3641 3.8490 -4.0475 O.3 1 <0> -0.5564 18 H4 2.7915 1.8340 -3.8871 H 1 <0> 0.0508 19 H5 1.0735 2.2690 -3.7209 H 1 <0> 0.0571 20 H6 -0.9827 3.1194 0.0160 H 1 <0> 0.0601 21 H7 -0.2406 3.1649 1.6333 H 1 <0> 0.0557 22 H8 2.2334 4.6434 0.7811 H 1 <0> 0.4051 23 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3773 24 H10 3.7631 0.3726 -1.8646 H 1 <0> 0.3758 25 H11 2.2785 3.8788 -5.0102 H 1 <0> 0.3745 26 O8 -1.6675 5.5075 2.7567 O.3 1 <0> -1.2009 27 O9 -1.3410 7.3356 0.8957 O.3 1 <0> -1.1797 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 13 2 22 12 26 1 23 12 27 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE ZINC05964150 53 53 0 0 0 SMALL USER_CHARGES 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-4,6,8-trien-1-ol @ATOM 1 C1 2.4216 2.8254 1.7921 C.3 1 <0> -0.1240 2 C2 1.7435 1.8355 0.8803 C.2 1 <0> -0.1110 3 C3 0.9235 2.3009 -0.0442 C.2 1 <0> -0.0947 4 C4 0.1720 1.4285 -1.0071 C.3 1 <0> -0.0177 5 C5 0.7973 0.0327 -1.0515 C.3 1 <0> -0.1102 6 C6 0.9648 -0.4721 0.3869 C.3 1 <0> -0.1228 7 C7 2.0339 0.3763 1.0785 C.3 1 <0> -0.0817 8 C8 0.2239 2.0521 -2.4033 C.3 1 <0> -0.1383 9 C9 -1.2855 1.3171 -0.5552 C.3 1 <0> -0.1389 10 C10 0.7365 3.7486 -0.1347 C.2 1 <0> -0.0970 11 C11 1.8036 4.5580 -0.3343 C.2 1 <0> -0.1213 12 C12 1.6135 5.9465 -0.5128 C.2 1 <0> -0.0842 13 C13 2.6806 6.7559 -0.7124 C.2 1 <0> -0.1238 14 C14 2.4837 8.1934 -0.8972 C.2 1 <0> -0.1298 15 C15 3.5355 8.9910 -1.0940 C.2 1 <0> -0.1362 16 C16 3.3326 10.4721 -1.2844 C.3 1 <0> -0.0599 17 H1 2.2688 10.7031 -1.2303 H 1 <0> 0.0754 18 C17 4.0764 11.2341 -0.1857 C.3 1 <0> -0.1484 19 C18 3.8763 10.8897 -2.6522 C.3 1 <0> -0.1129 20 C19 3.5593 12.3661 -2.8980 C.3 1 <0> 0.0729 21 O1 4.0671 12.7561 -4.1756 O.3 1 <0> -0.5762 22 C20 0.2231 6.5269 -0.4811 C.3 1 <0> -0.1252 23 H2 2.9827 2.2891 2.5574 H 1 <0> 0.0565 24 H3 3.1026 3.4472 1.2110 H 1 <0> 0.0696 25 H4 1.6700 3.4557 2.2674 H 1 <0> 0.0653 26 H5 1.7717 0.0833 -1.5375 H 1 <0> 0.0641 27 H6 0.1473 -0.6455 -1.6042 H 1 <0> 0.0663 28 H7 1.2774 -1.5162 0.3744 H 1 <0> 0.0653 29 H8 0.0194 -0.3764 0.9209 H 1 <0> 0.0674 30 H9 3.0108 0.1415 0.6558 H 1 <0> 0.0735 31 H10 2.0402 0.1507 2.1449 H 1 <0> 0.0715 32 H11 -0.4020 1.4739 -3.0830 H 1 <0> 0.0556 33 H12 -0.1416 3.0780 -2.3568 H 1 <0> 0.0576 34 H13 1.2522 2.0488 -2.7647 H 1 <0> 0.0543 35 H14 -1.3248 0.8686 0.4375 H 1 <0> 0.0575 36 H15 -1.7328 2.3106 -0.5229 H 1 <0> 0.0544 37 H16 -1.8372 0.6929 -1.2581 H 1 <0> 0.0571 38 H17 -0.2527 4.1722 -0.0423 H 1 <0> 0.1185 39 H18 2.8000 4.1421 -0.3571 H 1 <0> 0.1160 40 H19 3.6770 6.3400 -0.7352 H 1 <0> 0.1138 41 H20 1.4873 8.6093 -0.8745 H 1 <0> 0.1157 42 H21 4.5319 8.5751 -1.1167 H 1 <0> 0.1119 43 H22 5.1403 11.0032 -0.2398 H 1 <0> 0.0585 44 H23 3.9297 12.3054 -0.3234 H 1 <0> 0.0588 45 H24 3.6891 10.9367 0.7888 H 1 <0> 0.0581 46 H25 4.9559 10.7412 -2.6749 H 1 <0> 0.0717 47 H26 3.4098 10.2837 -3.4290 H 1 <0> 0.0710 48 H27 2.4797 12.5146 -2.8754 H 1 <0> 0.0445 49 H28 4.0258 12.9721 -2.1213 H 1 <0> 0.0486 50 H29 3.9017 13.6824 -4.3985 H 1 <0> 0.3807 51 H30 -0.0299 6.8085 0.5411 H 1 <0> 0.0689 52 H31 0.1825 7.4081 -1.1213 H 1 <0> 0.0681 53 H32 -0.4891 5.7839 -0.8400 H 1 <0> 0.0655 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 30 1 19 7 31 1 20 8 32 1 21 8 33 1 22 8 34 1 23 9 35 1 24 9 36 1 25 9 37 1 26 10 11 2 27 10 38 1 28 11 12 1 29 11 39 1 30 12 13 2 31 12 22 1 32 13 14 1 33 13 40 1 34 14 15 2 35 14 41 1 36 15 16 1 37 15 42 1 38 16 17 1 39 16 18 1 40 16 19 1 41 18 43 1 42 18 44 1 43 18 45 1 44 19 20 1 45 19 46 1 46 19 47 1 47 20 21 1 48 20 48 1 49 20 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1 @MOLECULE ZINC03869913 27 27 0 0 0 SMALL USER_CHARGES [2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0767 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0493 3 H1 -1.7806 1.2943 1.2392 H 1 <0> 0.0889 4 C3 -0.0484 1.0023 2.5337 C.3 1 <0> 0.0467 5 H2 -0.4544 0.0228 2.7862 H 1 <0> 0.0827 6 C4 -0.4489 2.0669 3.5928 C.3 1 <0> 0.0976 7 H3 0.2917 2.1189 4.3908 H 1 <0> 0.0975 8 C5 -0.4557 3.3694 2.7639 C.3 1 <0> 0.2894 9 O1 -0.6015 3.0050 1.3864 O.3 1 <0> -0.3472 10 C6 -1.6276 4.2542 3.1936 C.3 1 <0> 0.1202 11 O2 -1.6302 5.4525 2.4152 O.3 1 <0> -0.7550 12 P1 -2.7279 6.6158 2.5999 P.3 1 <0> 2.1377 13 O3 -2.7495 7.0539 4.0134 O.2 1 <0> -1.1673 14 O4 0.7752 4.0703 2.9523 O.3 1 <0> -0.5539 15 O5 -1.7474 1.7954 4.1240 O.3 1 <0> -0.5266 16 O6 1.3705 0.9437 2.3748 O.3 1 <0> -0.5390 17 O7 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5519 18 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0499 19 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0577 20 H6 -2.5638 3.7180 3.0382 H 1 <0> 0.0533 21 H7 -1.5245 4.5066 4.2490 H 1 <0> 0.0501 22 H8 0.8380 4.8961 2.4531 H 1 <0> 0.4018 23 H9 -1.7950 0.9871 4.6526 H 1 <0> 0.3776 24 H10 1.6619 0.3733 1.6503 H 1 <0> 0.3734 25 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3725 26 O8 -2.3502 7.8647 1.6566 O.3 1 <0> -1.1811 27 O9 -4.1798 6.0535 2.1900 O.3 1 <0> -1.2010 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 13 2 22 12 26 1 23 12 27 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE ZINC34828682 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0363 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1464 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1645 4 C4 2.3963 0.0221 -0.0207 C.ar 1 <0> -0.1464 5 C5 1.2074 -0.6814 -0.0132 C.ar 1 <0> -0.0363 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0626 7 N1 -1.2702 -0.7602 0.0106 N.pl3 1 <0> 0.0335 8 O1 -2.3247 -0.1690 0.0243 O.2 1 <0> -0.1562 9 O2 -1.2550 -1.9691 0.0040 O.3 1 <0> -0.1562 10 O3 3.5484 2.1036 -0.0210 O.3 1 <0> -0.4912 11 H1 -0.9594 1.9052 0.0260 H 1 <0> 0.1591 12 H2 1.1543 3.1664 0.0077 H 1 <0> 0.1546 13 H3 3.3375 -0.5074 -0.0330 H 1 <0> 0.1546 14 H4 1.2194 -1.7613 -0.0191 H 1 <0> 0.1591 15 H5 3.8951 2.3001 0.8601 H 1 <0> 0.4060 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 15 1 @MOLECULE ZINC05964153 53 53 0 0 0 SMALL USER_CHARGES 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-4,6,8-trien-1-ol @ATOM 1 C1 -7.5090 -7.0948 -1.2015 C.3 1 <0> -0.1220 2 C2 -8.3750 -7.0871 -2.4349 C.2 1 <0> -0.1083 3 C3 -7.8999 -6.5144 -3.5257 C.2 1 <0> -0.0951 4 C4 -8.6548 -6.4327 -4.8204 C.3 1 <0> -0.0188 5 C5 -9.8106 -7.4354 -4.8203 C.3 1 <0> -0.1107 6 C6 -10.6047 -7.2633 -3.5196 C.3 1 <0> -0.1225 7 C7 -9.7308 -7.7256 -2.3518 C.3 1 <0> -0.0818 8 C8 -9.2107 -5.0180 -4.9951 C.3 1 <0> -0.1380 9 C9 -7.7086 -6.7496 -5.9802 C.3 1 <0> -0.1411 10 C10 -6.5595 -5.9317 -3.4709 C.2 1 <0> -0.1011 11 C11 -6.2721 -4.9798 -2.5516 C.2 1 <0> -0.1172 12 C12 -4.9476 -4.5076 -2.4140 C.2 1 <0> -0.0851 13 C13 -4.6602 -3.5558 -1.4948 C.2 1 <0> -0.1233 14 C14 -3.2891 -3.0670 -1.3523 C.2 1 <0> -0.1300 15 C15 -3.0059 -2.1288 -0.4464 C.2 1 <0> -0.1361 16 C16 -1.5931 -1.6252 -0.2996 C.3 1 <0> -0.0600 17 H1 -0.9481 -2.1396 -1.0120 H 1 <0> 0.0754 18 C17 -1.1001 -1.8967 1.1231 C.3 1 <0> -0.1484 19 C18 -1.5571 -0.1203 -0.5734 C.3 1 <0> -0.1129 20 C19 -0.1075 0.3683 -0.5472 C.3 1 <0> 0.0729 21 O1 -0.0738 1.7738 -0.8029 O.3 1 <0> -0.5762 22 C20 -3.8547 -5.0633 -3.2903 C.3 1 <0> -0.1251 23 H2 -7.6416 -6.1590 -0.6586 H 1 <0> 0.0652 24 H3 -7.7953 -7.9297 -0.5618 H 1 <0> 0.0565 25 H4 -6.4639 -7.2014 -1.4920 H 1 <0> 0.0679 26 H5 -10.4607 -7.2448 -5.6741 H 1 <0> 0.0657 27 H6 -9.4155 -8.4495 -4.8800 H 1 <0> 0.0645 28 H7 -10.8675 -6.2138 -3.3872 H 1 <0> 0.0671 29 H8 -11.5105 -7.8682 -3.5609 H 1 <0> 0.0654 30 H9 -10.2071 -7.4471 -1.4117 H 1 <0> 0.0723 31 H10 -9.6171 -8.8089 -2.3923 H 1 <0> 0.0733 32 H11 -8.3879 -4.3032 -5.0074 H 1 <0> 0.0555 33 H12 -9.7594 -4.9566 -5.9349 H 1 <0> 0.0564 34 H13 -9.8809 -4.7862 -4.1673 H 1 <0> 0.0562 35 H14 -7.3645 -7.7805 -5.8971 H 1 <0> 0.0552 36 H15 -8.2352 -6.6174 -6.9253 H 1 <0> 0.0565 37 H16 -6.8519 -6.0767 -5.9444 H 1 <0> 0.0574 38 H17 -5.7989 -6.2606 -4.1635 H 1 <0> 0.1206 39 H18 -7.0553 -4.5815 -1.9237 H 1 <0> 0.1135 40 H19 -5.4435 -3.1575 -0.8668 H 1 <0> 0.1139 41 H20 -2.5059 -3.4652 -1.9803 H 1 <0> 0.1157 42 H21 -3.7891 -1.7306 0.1816 H 1 <0> 0.1119 43 H22 -0.0783 -1.5324 1.2293 H 1 <0> 0.0588 44 H23 -1.7451 -1.3822 1.8355 H 1 <0> 0.0584 45 H24 -1.1258 -2.9688 1.3182 H 1 <0> 0.0581 46 H25 -2.1305 0.4021 0.1923 H 1 <0> 0.0717 47 H26 -1.9908 0.0812 -1.5529 H 1 <0> 0.0710 48 H27 0.4659 -0.1542 -1.3130 H 1 <0> 0.0445 49 H28 0.3263 0.1667 0.4323 H 1 <0> 0.0486 50 H29 0.8158 2.1527 -0.8014 H 1 <0> 0.3807 51 H30 -3.4033 -5.9280 -2.8037 H 1 <0> 0.0691 52 H31 -4.2760 -5.3649 -4.2493 H 1 <0> 0.0654 53 H32 -3.0945 -4.2991 -3.4516 H 1 <0> 0.0681 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 30 1 19 7 31 1 20 8 32 1 21 8 33 1 22 8 34 1 23 9 35 1 24 9 36 1 25 9 37 1 26 10 11 2 27 10 38 1 28 11 12 1 29 11 39 1 30 12 13 2 31 12 22 1 32 13 14 1 33 13 40 1 34 14 15 2 35 14 41 1 36 15 16 1 37 15 42 1 38 16 17 1 39 16 18 1 40 16 19 1 41 18 43 1 42 18 44 1 43 18 45 1 44 19 20 1 45 19 46 1 46 19 47 1 47 20 21 1 48 20 48 1 49 20 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1 @MOLECULE ZINC00388706 15 14 0 0 0 SMALL USER_CHARGES glutaric acid @ATOM 1 C1 -2.4788 0.9298 0.0189 C.3 1 <0> -0.0775 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1569 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4599 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6379 5 C4 -3.8141 1.6767 0.0293 C.3 1 <0> -0.1570 6 C5 -4.9461 0.6820 0.0292 C.2 1 <0> 0.4599 7 O2 -4.7092 -0.5028 0.0217 O.co2 1 <0> -0.6379 8 H1 -2.4168 0.3088 -0.8748 H 1 <0> 0.0562 9 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.0562 10 H3 -1.3915 2.5607 0.9126 H 1 <0> 0.0565 11 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0566 12 H5 -3.8761 2.2977 0.9229 H 1 <0> 0.0565 13 H6 -3.8845 2.3074 -0.8570 H 1 <0> 0.0565 14 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7956 15 O4 -6.2176 1.1121 0.0376 O.co2 1 <0> -0.7956 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 14 1 10 5 6 1 11 5 12 1 12 5 13 1 13 6 7 2 14 6 15 1 @MOLECULE ZINC03869918 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -4.4354 -0.6523 1.6387 C.3 1 <0> 0.1275 2 C2 -2.9872 -1.1452 1.6657 C.3 1 <0> 0.0909 3 H1 -2.7144 -1.4355 2.6803 H 1 <0> 0.0974 4 C3 -2.8259 -2.3493 0.7131 C.3 1 <0> 0.0495 5 H2 -3.6091 -2.3517 -0.0450 H 1 <0> 0.0927 6 C4 -1.4349 -2.0818 0.0764 C.3 1 <0> 0.0632 7 H3 -1.3695 -2.5160 -0.9212 H 1 <0> 0.0871 8 C5 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.2781 9 O1 -2.1125 -0.1086 1.2051 O.3 1 <0> -0.3395 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0731 11 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5586 12 O3 -2.1365 -0.0821 -1.1463 O.3 1 <0> -0.5622 13 O4 -0.3832 -2.5639 0.9153 O.3 1 <0> -0.5380 14 O5 -2.8236 -3.5781 1.4426 O.3 1 <0> -0.5408 15 O6 -4.6014 0.3915 2.6005 O.3 1 <0> -0.7509 16 P1 -6.0034 1.1446 2.8441 P.3 1 <0> 2.1357 17 O7 -7.0532 0.1466 3.1479 O.2 1 <0> -1.1679 18 H4 -4.6712 -0.2716 0.6450 H 1 <0> 0.0395 19 H5 -5.1048 -1.4782 1.8797 H 1 <0> 0.0455 20 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0567 21 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0704 22 H8 0.8606 1.8301 0.0037 H 1 <0> 0.3762 23 H9 -2.1865 0.8803 -1.2260 H 1 <0> 0.4020 24 H10 -0.3459 -3.5277 0.9846 H 1 <0> 0.3827 25 H11 -2.7247 -4.3643 0.8883 H 1 <0> 0.3713 26 O8 -5.8572 2.1636 4.0820 O.3 1 <0> -1.1809 27 O9 -6.4095 1.9643 1.5192 O.3 1 <0> -1.2008 @BOND 1 1 2 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 22 1 21 12 23 1 22 13 24 1 23 14 25 1 24 15 16 1 25 16 17 2 26 16 26 1 27 16 27 1 @MOLECULE ZINC04557123 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6311 1.4271 0.1298 C.3 1 <0> -0.1477 2 C2 0.5610 -0.0728 -0.1641 C.3 1 <0> -0.1079 3 C3 -0.8405 -0.5682 0.0835 C.2 1 <0> -0.1589 4 C4 -1.4692 -1.2459 -0.8448 C.2 1 <0> -0.1540 5 C5 -0.7390 -1.6705 -2.0928 C.3 1 <0> -0.0837 6 C6 -0.8969 -3.1567 -2.2860 C.2 1 <0> -0.1517 7 C7 -1.3277 -3.6263 -3.4306 C.2 1 <0> -0.1519 8 C8 -1.5102 -2.6992 -4.6046 C.3 1 <0> -0.0833 9 C9 -0.7540 -3.2374 -5.7919 C.2 1 <0> -0.1531 10 C10 -1.3680 -3.4098 -6.9362 C.2 1 <0> -0.1585 11 C11 -2.7777 -2.9089 -7.1179 C.3 1 <0> -0.1023 12 C12 -2.8476 -2.0231 -8.3634 C.3 1 <0> -0.1142 13 C13 -4.2788 -1.5146 -8.5479 C.3 1 <0> -0.1205 14 C14 -4.3488 -0.6288 -9.7934 C.3 1 <0> -0.1203 15 C15 -5.7800 -0.1203 -9.9778 C.3 1 <0> -0.1200 16 C16 -5.8499 0.7655 -11.2233 C.3 1 <0> -0.1102 17 C17 -7.2811 1.2740 -11.4078 C.3 1 <0> -0.1134 18 C18 -7.3500 2.1465 -12.6346 C.2 1 <0> 0.4599 19 O1 -6.3564 2.3417 -13.2937 O.2 1 <0> -0.5069 20 O2 -8.5153 2.7069 -12.9950 O.3 1 <0> -0.3418 21 C19 -8.5075 3.5221 -14.1687 C.3 1 <0> 0.0355 22 C20 -9.9142 4.0696 -14.4186 C.3 1 <0> 0.1094 23 H1 -10.6224 3.2426 -14.4686 H 1 <0> 0.1178 24 C21 -9.9345 4.8390 -15.7409 C.3 1 <0> 0.0482 25 O3 -11.2716 5.2507 -16.0321 O.3 1 <0> -0.5605 26 O4 -10.2805 4.9467 -13.3516 O.3 1 <0> -0.5423 27 H2 1.6448 1.7855 -0.0493 H 1 <0> 0.0560 28 H3 -0.0624 1.9579 -0.5224 H 1 <0> 0.0546 29 H4 0.3609 1.6064 1.1704 H 1 <0> 0.0545 30 H5 0.8313 -0.2521 -1.2048 H 1 <0> 0.0753 31 H6 1.2546 -0.6036 0.4880 H 1 <0> 0.0688 32 H7 -1.3266 -0.3646 1.0262 H 1 <0> 0.1092 33 H8 -2.5109 -1.5002 -0.7156 H 1 <0> 0.1088 34 H9 -1.1546 -1.1461 -2.9532 H 1 <0> 0.0831 35 H10 0.3190 -1.4272 -1.9952 H 1 <0> 0.0839 36 H11 -0.6549 -3.8347 -1.4809 H 1 <0> 0.1097 37 H12 -1.5521 -4.6778 -3.5328 H 1 <0> 0.1097 38 H13 -2.5698 -2.6285 -4.8504 H 1 <0> 0.0838 39 H14 -1.1296 -1.7103 -4.3493 H 1 <0> 0.0827 40 H15 0.2941 -3.4809 -5.6994 H 1 <0> 0.1084 41 H16 -0.8639 -3.9108 -7.7494 H 1 <0> 0.1088 42 H17 -3.4520 -3.7570 -7.2369 H 1 <0> 0.0687 43 H18 -3.0731 -2.3298 -6.2430 H 1 <0> 0.0755 44 H19 -2.1733 -1.1750 -8.2444 H 1 <0> 0.0621 45 H20 -2.5522 -2.6023 -9.2383 H 1 <0> 0.0619 46 H21 -4.9532 -2.3627 -8.6668 H 1 <0> 0.0620 47 H22 -4.5742 -0.9355 -7.6730 H 1 <0> 0.0618 48 H23 -3.6744 0.2193 -9.6744 H 1 <0> 0.0628 49 H24 -4.0534 -1.2080 -10.6682 H 1 <0> 0.0628 50 H25 -6.4543 -0.9684 -10.0968 H 1 <0> 0.0653 51 H26 -6.0754 0.4589 -9.1030 H 1 <0> 0.0653 52 H27 -5.1756 1.6136 -11.1044 H 1 <0> 0.0720 53 H28 -5.5545 0.1864 -12.0982 H 1 <0> 0.0720 54 H29 -7.9555 0.4260 -11.5268 H 1 <0> 0.1076 55 H30 -7.5765 1.8532 -10.5330 H 1 <0> 0.1080 56 H31 -7.8140 4.3516 -14.0303 H 1 <0> 0.0742 57 H32 -8.1930 2.9244 -15.0242 H 1 <0> 0.0800 58 H33 -9.2934 5.7169 -15.6604 H 1 <0> 0.0542 59 H34 -9.5700 4.1953 -16.5415 H 1 <0> 0.0599 60 H35 -11.3598 5.7452 -16.8584 H 1 <0> 0.3848 61 H36 -9.6924 5.7073 -13.2481 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 2 9 3 32 1 10 4 5 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 2 16 6 36 1 17 7 8 1 18 7 37 1 19 8 9 1 20 8 38 1 21 8 39 1 22 9 10 2 23 9 40 1 24 10 11 1 25 10 41 1 26 11 12 1 27 11 42 1 28 11 43 1 29 12 13 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 46 1 34 13 47 1 35 14 15 1 36 14 48 1 37 14 49 1 38 15 16 1 39 15 50 1 40 15 51 1 41 16 17 1 42 16 52 1 43 16 53 1 44 17 18 1 45 17 54 1 46 17 55 1 47 18 19 2 48 18 20 1 49 20 21 1 50 21 22 1 51 21 56 1 52 21 57 1 53 22 23 1 54 22 24 1 55 22 26 1 56 24 25 1 57 24 58 1 58 24 59 1 59 25 60 1 60 26 61 1 @MOLECULE ZINC03869919 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.0561 -1.3266 3.3995 C.3 1 <0> 0.1421 2 C2 -0.3056 -0.3914 2.2439 C.3 1 <0> 0.0855 3 H1 -0.3676 0.6391 2.5937 H 1 <0> 0.0893 4 C3 -1.6427 -0.8226 1.6015 C.3 1 <0> 0.0456 5 H2 -1.8305 -1.8807 1.7841 H 1 <0> 0.0884 6 C4 -1.4356 -0.5619 0.0927 C.3 1 <0> 0.0661 7 H3 -2.1541 0.1732 -0.2700 H 1 <0> 0.0895 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2732 9 O1 0.6672 -0.5044 1.1824 O.3 1 <0> -0.3340 10 C6 0.6972 -0.5194 -1.2598 C.3 1 <0> 0.0780 11 O2 2.0360 -0.0214 -1.3032 O.3 1 <0> -0.5629 12 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5621 13 O4 -1.5476 -1.7801 -0.6459 O.3 1 <0> -0.5490 14 O5 -2.7193 -0.0300 2.1063 O.3 1 <0> -0.5422 15 O6 1.2724 -0.8856 4.0063 O.3 1 <0> -0.7512 16 P1 1.9510 -1.6378 5.2577 P.3 1 <0> 2.1343 17 O7 2.1630 -3.0632 4.9207 O.2 1 <0> -1.1653 18 H4 -0.7439 -1.3158 4.1397 H 1 <0> 0.0523 19 H5 0.1861 -2.3400 3.0198 H 1 <0> 0.0421 20 H6 0.7152 -1.6091 -1.2454 H 1 <0> 0.0732 21 H7 0.1533 -0.1765 -2.1400 H 1 <0> 0.0588 22 H8 2.5375 -0.3088 -2.0784 H 1 <0> 0.3781 23 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3966 24 H10 -2.4303 -2.1742 -0.6230 H 1 <0> 0.3829 25 H11 -3.5830 -0.2584 1.7362 H 1 <0> 0.3713 26 O8 3.3671 -0.9494 5.5939 O.3 1 <0> -1.1793 27 O9 0.9830 -1.5275 6.5394 O.3 1 <0> -1.2014 @BOND 1 1 2 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 22 1 21 12 23 1 22 13 24 1 23 14 25 1 24 15 16 1 25 16 17 2 26 16 26 1 27 16 27 1 @MOLECULE ZINC13540375 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1542 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1162 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0440 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.0899 5 C4 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1467 6 C5 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.1111 7 N1 -1.9789 -2.6087 1.1233 N.2 1 <0> -0.3386 8 O1 -1.9603 -4.0204 1.2319 O.3 1 <0> -0.4201 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0583 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0601 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0564 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0692 13 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0653 14 H7 -2.1495 0.9555 -1.3693 H 1 <0> 0.0716 15 H8 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0617 16 H9 -3.1578 -0.5085 -1.2779 H 1 <0> 0.0583 17 H10 -0.9222 -2.6295 -0.6284 H 1 <0> 0.1130 18 H11 -2.4125 -4.3605 2.0161 H 1 <0> 0.4050 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 17 1 16 7 8 1 17 8 18 1 @MOLECULE ZINC03869920 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.8091 1.6187 -1.1847 C.3 1 <0> 0.1451 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0914 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0903 4 C3 1.4304 1.6513 -0.0027 C.3 1 <0> 0.0437 5 H2 2.0843 1.0369 -0.6216 H 1 <0> 0.0861 6 C4 1.8284 1.5527 1.4901 C.3 1 <0> 0.0610 7 H3 2.3856 2.4383 1.7956 H 1 <0> 0.0907 8 C5 0.4820 1.4787 2.2359 C.3 1 <0> 0.2865 9 O1 -0.5589 1.5801 1.2498 O.3 1 <0> -0.3420 10 C6 0.3697 0.1440 2.9756 C.3 1 <0> 0.0549 11 O2 -0.8813 0.0846 3.6637 O.3 1 <0> -0.5625 12 O3 0.3815 2.5592 3.1656 O.3 1 <0> -0.5447 13 O4 2.5991 0.3726 1.7253 O.3 1 <0> -0.5517 14 O5 1.4423 3.0101 -0.4450 O.3 1 <0> -0.5278 15 O6 -2.1121 1.0321 -1.1879 O.3 1 <0> -0.7561 16 P1 -3.2218 1.3669 -2.3052 P.3 1 <0> 2.1362 17 O7 -3.4389 2.8298 -2.3621 O.2 1 <0> -1.1653 18 H4 -0.8987 2.7023 -1.1069 H 1 <0> 0.0547 19 H5 -0.2930 1.3624 -2.1099 H 1 <0> 0.0482 20 H6 0.4292 -0.6748 2.2586 H 1 <0> 0.0620 21 H7 1.1844 0.0574 3.6945 H 1 <0> 0.0590 22 H8 -1.0209 -0.7361 4.1557 H 1 <0> 0.3769 23 H9 -0.4445 2.5699 3.6684 H 1 <0> 0.3949 24 H10 3.4314 0.3419 1.2340 H 1 <0> 0.3828 25 H11 2.3233 3.4082 -0.4689 H 1 <0> 0.3696 26 O8 -2.7133 0.8437 -3.7404 O.3 1 <0> -1.2030 27 O9 -4.6040 0.6337 -1.9256 O.3 1 <0> -1.1809 @BOND 1 1 2 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 22 1 21 12 23 1 22 13 24 1 23 14 25 1 24 15 16 1 25 16 17 2 26 16 26 1 27 16 27 1 @MOLECULE ZINC00896349 17 18 0 0 0 SMALL USER_CHARGES 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid @ATOM 1 C1 2.7627 3.7188 0.0055 C.3 1 <0> -0.1039 2 C2 1.3121 3.2918 0.0077 C.2 1 <0> -0.1799 3 C3 1.2520 1.9652 0.0007 C.2 1 <0> 0.0310 4 N1 2.5086 1.3564 -0.0091 N.am 1 <0> -0.4715 5 C4 3.5459 2.3946 0.0361 C.3 1 <0> 0.0375 6 H1 4.2450 2.3117 0.8682 H 1 <0> 0.1238 7 C5 4.0851 1.9485 -1.3206 C.3 1 <0> -0.1832 8 C6 3.0157 0.8963 -1.1712 C.2 1 <0> 0.4930 9 O1 2.7090 -0.0467 -1.8697 O.2 1 <0> -0.4544 10 C7 -0.0144 1.2109 0.0087 C.2 1 <0> 0.5017 11 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6092 12 H2 2.9943 4.2782 -0.9008 H 1 <0> 0.0828 13 H3 2.9856 4.3167 0.8892 H 1 <0> 0.0870 14 H4 0.4622 3.9581 0.0139 H 1 <0> 0.1569 15 H5 3.9158 2.6606 -2.1283 H 1 <0> 0.1221 16 H6 5.1021 1.5571 -1.2939 H 1 <0> 0.1128 17 O3 -1.1906 1.8688 0.0179 O.co2 1 <0> -0.7464 @BOND 1 1 5 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 3 4 1 8 3 10 1 9 4 8 am 10 4 5 1 11 5 6 1 12 5 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 10 11 2 18 10 17 1 @MOLECULE ZINC13540376 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1161 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0440 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0898 5 C4 -2.1103 -0.1453 1.3289 C.3 1 <0> -0.1467 6 C5 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.1111 7 N1 -2.0002 -2.5967 -1.1092 N.2 1 <0> -0.3386 8 O1 -1.9839 -4.0072 -1.2333 O.3 1 <0> -0.4201 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0583 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0564 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0601 12 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0653 13 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0692 14 H7 -3.1329 -0.5225 1.3366 H 1 <0> 0.0584 15 H8 -1.5574 -0.5770 2.1631 H 1 <0> 0.0616 16 H9 -2.1228 0.9405 1.4244 H 1 <0> 0.0716 17 H10 -0.9103 -2.6362 0.6218 H 1 <0> 0.1130 18 H11 -2.4510 -4.3389 -2.0123 H 1 <0> 0.4050 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 7 2 15 6 17 1 16 7 8 1 17 8 18 1 @MOLECULE ZINC01687017 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1009 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2292 3 C3 1.3172 -0.7397 -0.0145 C.3 1 <0> 0.1109 4 N1 1.3674 -1.6756 1.1115 N.pl3 1 <0> -0.5067 5 C4 2.3777 -2.3909 1.2851 C.1 1 <0> 0.0916 6 S1 3.6334 -3.2798 1.5009 S.2 1 <0> 0.5632 7 H1 0.9122 1.8585 0.0033 H 1 <0> 0.1114 8 H2 -0.9582 1.8330 0.0166 H 1 <0> 0.1251 9 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1347 10 H4 1.4134 -1.2911 -0.9498 H 1 <0> 0.1258 11 H5 2.1349 -0.0241 0.0711 H 1 <0> 0.1202 12 H6 0.6167 -1.7402 1.7223 H 1 <0> 0.4539 @BOND 1 1 2 2 2 1 7 1 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 5 2 10 4 12 1 11 5 6 2 @MOLECULE ZINC05761341 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2063 1.5150 0.1134 C.3 1 <0> -0.1545 2 C2 0.0030 0.0027 0.0021 C.3 1 <0> -0.0844 3 H1 -1.0632 -0.2230 0.0214 H 1 <0> 0.0749 4 C3 0.6928 -0.6925 1.1776 C.3 1 <0> -0.1181 5 C4 0.0069 -0.2870 2.4838 C.3 1 <0> -0.1176 6 C5 0.6967 -0.9822 3.6592 C.3 1 <0> -0.0865 7 H2 0.7066 -2.0589 3.4896 H 1 <0> 0.0671 8 C6 2.1340 -0.4720 3.7814 C.3 1 <0> -0.1508 9 C7 -0.0645 -0.6763 4.9507 C.3 1 <0> -0.0925 10 C8 -1.5018 -1.1865 4.8285 C.3 1 <0> -0.1504 11 C9 0.6253 -1.3715 6.1262 C.3 1 <0> -0.1505 12 C10 0.6065 -0.4977 -1.3118 C.3 1 <0> -0.0719 13 H3 1.6565 -0.2125 -1.3773 H 1 <0> 0.0681 14 C11 0.4605 -2.0364 -1.4180 C.3 1 <0> -0.1204 15 C12 -0.3311 -2.3119 -2.7256 C.3 1 <0> -0.1162 16 C13 -0.0550 -1.0594 -3.5640 C.3 1 <0> -0.0824 17 H4 0.9542 -1.0925 -3.9746 H 1 <0> 0.0697 18 C14 -0.1693 0.0655 -2.4981 C.3 1 <0> -0.0546 19 C15 0.3723 1.3384 -3.1187 C.3 1 <0> -0.1063 20 C16 -0.5540 1.7069 -4.2901 C.3 1 <0> -0.1183 21 C17 -0.6390 0.5746 -5.3077 C.3 1 <0> -0.0679 22 H5 0.3442 0.4280 -5.7547 H 1 <0> 0.0618 23 C18 -1.0606 -0.7605 -4.6601 C.3 1 <0> -0.0744 24 H6 -2.0555 -0.6533 -4.2279 H 1 <0> 0.0817 25 C19 -1.0483 -1.8720 -5.7104 C.3 1 <0> -0.1111 26 C20 -2.0304 -1.5244 -6.8312 C.3 1 <0> -0.1150 27 C21 -1.6151 -0.2043 -7.4835 C.3 1 <0> -0.0704 28 H7 -0.6121 -0.3043 -7.8983 H 1 <0> 0.0700 29 C22 -1.6342 0.9356 -6.4111 C.3 1 <0> -0.0465 30 C23 -1.2135 2.2533 -7.0654 C.3 1 <0> -0.1087 31 C24 -2.2046 2.6128 -8.1739 C.3 1 <0> -0.1502 32 C25 -2.2179 1.5027 -9.2267 C.3 1 <0> 0.1044 33 H8 -1.2204 1.3934 -9.6522 H 1 <0> 0.0466 34 C26 -2.5972 0.1434 -8.6036 C.3 1 <0> -0.1093 35 O1 -3.1434 1.8391 -10.2622 O.3 1 <0> -0.5696 36 C27 -3.0322 1.0868 -5.8082 C.3 1 <0> -0.1489 37 C28 -1.6361 0.2627 -2.1104 C.3 1 <0> -0.1513 38 H9 1.2729 1.7362 0.1539 H 1 <0> 0.0509 39 H10 -0.2338 2.0057 -0.7547 H 1 <0> 0.0623 40 H11 -0.2752 1.8806 1.0204 H 1 <0> 0.0524 41 H12 0.6244 -1.7731 1.0516 H 1 <0> 0.0622 42 H13 1.7412 -0.3962 1.2105 H 1 <0> 0.0611 43 H14 0.0753 0.7936 2.6098 H 1 <0> 0.0620 44 H15 -1.0415 -0.5833 2.4508 H 1 <0> 0.0632 45 H16 2.1242 0.6047 3.9510 H 1 <0> 0.0522 46 H17 2.6254 -0.9673 4.6188 H 1 <0> 0.0550 47 H18 2.6763 -0.6899 2.8614 H 1 <0> 0.0554 48 H19 -0.0743 0.4004 5.1203 H 1 <0> 0.0672 49 H20 -1.4919 -2.2632 4.6589 H 1 <0> 0.0530 50 H21 -2.0441 -0.9686 5.7486 H 1 <0> 0.0520 51 H22 -1.9932 -0.6912 3.9911 H 1 <0> 0.0574 52 H23 1.6492 -1.0080 6.2132 H 1 <0> 0.0569 53 H24 0.0829 -1.1536 7.0462 H 1 <0> 0.0522 54 H25 0.6351 -2.4482 5.9565 H 1 <0> 0.0530 55 H26 1.4443 -2.5028 -1.4708 H 1 <0> 0.0594 56 H27 -0.0903 -2.4201 -0.5592 H 1 <0> 0.0657 57 H28 0.0489 -3.2026 -3.2261 H 1 <0> 0.0607 58 H29 -1.3966 -2.4099 -2.5180 H 1 <0> 0.0654 59 H30 0.3726 2.1400 -2.3800 H 1 <0> 0.0662 60 H31 1.3849 1.1705 -3.4853 H 1 <0> 0.0595 61 H32 -1.5518 1.9153 -3.9041 H 1 <0> 0.0686 62 H33 -0.1691 2.6002 -4.7819 H 1 <0> 0.0601 63 H34 -0.0447 -1.9700 -6.1242 H 1 <0> 0.0592 64 H35 -1.3440 -2.8132 -5.2470 H 1 <0> 0.0625 65 H36 -2.0233 -2.3172 -7.5792 H 1 <0> 0.0609 66 H37 -3.0338 -1.4250 -6.4170 H 1 <0> 0.0653 67 H38 -1.2044 3.0444 -6.3157 H 1 <0> 0.0692 68 H39 -0.2160 2.1451 -7.4912 H 1 <0> 0.0613 69 H40 -3.2021 2.7216 -7.7481 H 1 <0> 0.0737 70 H41 -1.9041 3.5515 -8.6394 H 1 <0> 0.0626 71 H42 -2.5920 -0.6503 -9.3506 H 1 <0> 0.0699 72 H43 -3.6000 0.2454 -8.1888 H 1 <0> 0.0685 73 H44 -2.9372 2.6650 -10.7211 H 1 <0> 0.3776 74 H45 -3.0205 1.8766 -5.0570 H 1 <0> 0.0565 75 H46 -3.7413 1.3442 -6.5950 H 1 <0> 0.0581 76 H47 -3.3308 0.1474 -5.3430 H 1 <0> 0.0601 77 H48 -1.7097 1.0410 -1.3508 H 1 <0> 0.0589 78 H49 -2.2079 0.5583 -2.9900 H 1 <0> 0.0620 79 H50 -2.0358 -0.6707 -1.7140 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 45 1 18 8 46 1 19 8 47 1 20 9 10 1 21 9 11 1 22 9 48 1 23 10 49 1 24 10 50 1 25 10 51 1 26 11 52 1 27 11 53 1 28 11 54 1 29 12 13 1 30 12 18 1 31 12 14 1 32 14 15 1 33 14 55 1 34 14 56 1 35 15 16 1 36 15 57 1 37 15 58 1 38 16 17 1 39 16 23 1 40 16 18 1 41 18 19 1 42 18 37 1 43 19 20 1 44 19 59 1 45 19 60 1 46 20 21 1 47 20 61 1 48 20 62 1 49 21 22 1 50 21 29 1 51 21 23 1 52 23 24 1 53 23 25 1 54 25 26 1 55 25 63 1 56 25 64 1 57 26 27 1 58 26 65 1 59 26 66 1 60 27 28 1 61 27 34 1 62 27 29 1 63 29 30 1 64 29 36 1 65 30 31 1 66 30 67 1 67 30 68 1 68 31 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 32 34 1 73 32 35 1 74 34 71 1 75 34 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC02042998 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0280 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3919 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> 0.2130 4 H1 -1.8804 -0.2157 -0.8230 H 1 <0> 0.1052 5 C3 -1.1575 -2.1217 -0.1235 C.3 1 <0> 0.0637 6 H2 -2.1478 -2.5758 -0.1573 H 1 <0> 0.0932 7 C4 -0.3859 -2.6656 1.0828 C.3 1 <0> 0.0854 8 H3 0.6216 -2.2496 1.0890 H 1 <0> 0.0813 9 C5 -1.1157 -2.2597 2.3670 C.3 1 <0> 0.0907 10 H4 -0.5442 -2.5952 3.2323 H 1 <0> 0.0818 11 C6 -1.2552 -0.7356 2.4055 C.3 1 <0> 0.1020 12 H5 -0.2650 -0.2805 2.4298 H 1 <0> 0.0893 13 O2 -1.9547 -0.2928 1.2405 O.3 1 <0> -0.3642 14 C7 -2.0358 -0.3261 3.6560 C.3 1 <0> 0.0881 15 O3 -2.0658 1.0993 3.7533 O.3 1 <0> -0.5689 16 O4 -2.4124 -2.8598 2.3893 O.3 1 <0> -0.5501 17 O5 -0.3143 -4.0905 1.0017 O.3 1 <0> -0.5622 18 O6 -0.4486 -2.4322 -1.3248 O.3 1 <0> -0.5530 19 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0885 20 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0435 21 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0549 22 H9 -3.0548 -0.7072 3.5892 H 1 <0> 0.0673 23 H10 -1.5501 -0.7405 4.5394 H 1 <0> 0.0632 24 H11 -2.5456 1.4308 4.5246 H 1 <0> 0.3838 25 H12 -2.3990 -3.8263 2.3626 H 1 <0> 0.3879 26 H13 0.1311 -4.4173 0.2080 H 1 <0> 0.3937 27 H14 -0.8793 -2.1128 -2.1294 H 1 <0> 0.3858 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 18 1 12 7 8 1 13 7 9 1 14 7 17 1 15 9 10 1 16 9 11 1 17 9 16 1 18 11 12 1 19 11 13 1 20 11 14 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 24 1 25 16 25 1 26 17 26 1 27 18 27 1 @MOLECULE ZINC00151915 23 23 0 0 0 SMALL USER_CHARGES 4-isopropylbenzoic acid @ATOM 1 C1 -5.1233 4.8910 1.3015 C.3 1 <0> -0.1433 2 C2 -5.0357 4.0193 0.0471 C.3 1 <0> -0.0534 3 C3 -5.1341 4.9045 -1.1969 C.3 1 <0> -0.1433 4 C4 -3.7205 3.2836 0.0374 C.ar 1 <0> -0.0884 5 C5 -3.7054 1.9000 0.0299 C.ar 1 <0> -0.1374 6 C6 -2.5051 1.2203 0.0206 C.ar 1 <0> -0.0854 7 C7 -1.3036 1.9317 0.0187 C.ar 1 <0> -0.1181 8 C8 -1.3262 3.3277 0.0322 C.ar 1 <0> -0.0766 9 C9 -2.5336 3.9948 0.0357 C.ar 1 <0> -0.1348 10 C10 -0.0144 1.2105 0.0087 C.2 1 <0> 0.4883 11 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6331 12 O2 1.1429 1.8999 0.0013 O.co2 1 <0> -0.7562 13 H1 -5.0526 4.2546 2.1959 H 1 <0> 0.0552 14 H2 -6.0833 5.4280 1.3085 H 1 <0> 0.0524 15 H3 -4.2970 5.6171 1.3018 H 1 <0> 0.0571 16 H4 -5.8516 3.2815 0.0466 H 1 <0> 0.0725 17 H5 -5.0711 4.2778 -2.0987 H 1 <0> 0.0552 18 H6 -4.3078 5.6306 -1.1965 H 1 <0> 0.0571 19 H7 -6.0941 5.4415 -1.1898 H 1 <0> 0.0524 20 H8 -4.6355 1.3511 0.0310 H 1 <0> 0.1132 21 H9 -2.4947 0.1404 0.0143 H 1 <0> 0.1248 22 H10 -0.4005 3.8840 0.0353 H 1 <0> 0.1284 23 H11 -2.5525 5.0746 0.0412 H 1 <0> 0.1133 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 20 1 15 6 7 ar 16 6 21 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 22 1 21 9 23 1 22 10 11 2 23 10 12 1 @MOLECULE ZINC05669280 37 40 0 0 0 SMALL USER_CHARGES 2,5,6-trihydroxy-6-(1H-indol-3-ylmethyl)-4,8-dioxabicyclo[3.3.0]octan-7-one @ATOM 1 C1 -1.2457 3.1385 0.0298 C.ar 1 <0> -0.1424 2 C2 -1.2134 1.7506 0.0173 C.ar 1 <0> -0.0995 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1286 4 C4 1.1813 1.7901 0.0004 C.ar 1 <0> 0.0944 5 C5 1.1431 3.1962 0.0078 C.ar 1 <0> -0.1012 6 C6 -0.0854 3.8597 0.0226 C.ar 1 <0> -0.0760 7 C7 2.5394 3.6391 -0.0022 C.2 1 <0> -0.2033 8 C8 3.3015 2.5341 -0.0144 C.2 1 <0> 0.1029 9 N1 2.5074 1.4198 -0.0131 N.pl3 1 <0> -0.5917 10 H1 2.8306 0.5053 -0.0206 H 1 <0> 0.4172 11 C9 3.0276 5.0649 -0.0000 C.3 1 <0> -0.0460 12 C10 3.0867 5.5815 1.4389 C.3 1 <0> 0.1093 13 C11 4.0594 4.7568 2.2556 C.2 1 <0> 0.4688 14 O1 4.1913 3.5570 2.2012 O.2 1 <0> -0.4089 15 O2 4.7506 5.5915 3.0524 O.3 1 <0> -0.3280 16 C12 4.9249 6.8587 2.3596 C.3 1 <0> 0.0394 17 H2 5.8507 6.8834 1.7848 H 1 <0> 0.1366 18 C13 3.6599 7.0164 1.4722 C.3 1 <0> 0.2605 19 O3 2.7593 7.8358 2.2484 O.3 1 <0> -0.3267 20 C14 3.5838 8.8095 2.9202 C.3 1 <0> 0.0027 21 C15 4.8394 8.0259 3.3613 C.3 1 <0> 0.0722 22 H3 4.7171 7.6493 4.3768 H 1 <0> 0.0988 23 O4 6.0038 8.8493 3.2710 O.3 1 <0> -0.5508 24 O5 3.9410 7.5412 0.1731 O.3 1 <0> -0.5185 25 O6 1.7869 5.5489 2.0318 O.3 1 <0> -0.5034 26 H4 -2.1957 3.6521 0.0413 H 1 <0> 0.1229 27 H5 -2.1391 1.1943 0.0190 H 1 <0> 0.1249 28 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1193 29 H7 -0.1182 4.9392 0.0287 H 1 <0> 0.1253 30 H8 4.3814 2.5259 -0.0236 H 1 <0> 0.1672 31 H9 4.0226 5.1089 -0.4430 H 1 <0> 0.0885 32 H10 2.3437 5.6840 -0.5806 H 1 <0> 0.1009 33 H11 3.0634 9.2128 3.7889 H 1 <0> 0.1148 34 H12 3.8585 9.6129 2.2366 H 1 <0> 0.0799 35 H13 6.0028 9.6002 3.8803 H 1 <0> 0.3950 36 H14 4.3003 8.4389 0.1808 H 1 <0> 0.3941 37 H15 1.3894 4.6678 2.0601 H 1 <0> 0.3895 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 30 1 17 9 10 1 18 11 12 1 19 11 31 1 20 11 32 1 21 12 18 1 22 12 13 1 23 12 25 1 24 13 14 2 25 13 15 1 26 15 16 1 27 16 17 1 28 16 21 1 29 16 18 1 30 18 19 1 31 18 24 1 32 19 20 1 33 20 21 1 34 20 33 1 35 20 34 1 36 21 22 1 37 21 23 1 38 23 35 1 39 24 36 1 40 25 37 1 @MOLECULE ZINC34933706 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3935 0.0097 C.ar 1 <0> -0.0606 2 C2 1.1675 2.0963 0.0022 C.ar 1 <0> -0.1496 3 C3 2.3803 1.4179 -0.0131 C.ar 1 <0> 0.1349 4 C4 2.4038 0.0284 -0.0207 C.ar 1 <0> -0.1474 5 C5 1.2241 -0.6823 -0.0138 C.ar 1 <0> -0.0616 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0838 7 C7 -1.2639 -0.7610 0.0105 C.2 1 <0> 0.2077 8 C8 -1.2134 -2.1203 0.0083 C.2 1 <0> -0.3105 9 C9 -2.4175 -2.8634 0.0169 C.2 1 <0> 0.4245 10 O1 -2.4095 -4.0838 0.0156 O.2 1 <0> -0.4536 11 C10 -3.6809 -2.1065 0.0280 C.ar 1 <0> -0.2669 12 C11 -3.6211 -0.7020 0.0294 C.ar 1 <0> 0.1872 13 O2 -2.4220 -0.0820 0.0257 O.3 1 <0> -0.2179 14 C12 -4.7979 0.0299 0.0398 C.ar 1 <0> -0.1877 15 C13 -6.0212 -0.6229 0.0492 C.ar 1 <0> 0.2177 16 C14 -6.0832 -2.0119 0.0479 C.ar 1 <0> -0.1628 17 C15 -4.9196 -2.7592 0.0375 C.ar 1 <0> 0.2437 18 O3 -4.9780 -4.1151 0.0360 O.3 1 <0> -0.4644 19 C16 -7.4215 -2.7046 0.0582 C.3 1 <0> 0.1537 20 H1 -7.2858 -3.7535 0.3216 H 1 <0> 0.0812 21 C17 -8.0585 -2.6051 -1.3303 C.3 1 <0> 0.1015 22 H2 -8.1572 -1.5567 -1.6116 H 1 <0> 0.0721 23 C18 -9.4436 -3.2584 -1.2960 C.3 1 <0> 0.0380 24 H3 -9.3411 -4.3184 -1.0634 H 1 <0> 0.0763 25 C19 -10.2910 -2.5766 -0.2175 C.3 1 <0> 0.0502 26 H4 -11.2596 -3.0717 -0.1482 H 1 <0> 0.0725 27 C20 -9.5677 -2.6772 1.1281 C.3 1 <0> 0.0982 28 H5 -9.4603 -3.7258 1.4056 H 1 <0> 0.0804 29 O4 -8.2747 -2.0786 1.0185 O.3 1 <0> -0.3250 30 C21 -10.3794 -1.9464 2.1995 C.3 1 <0> 0.0906 31 O5 -9.7656 -2.1384 3.4756 O.3 1 <0> -0.5673 32 O6 -10.4807 -1.2017 -0.5575 O.3 1 <0> -0.5405 33 O7 -10.0751 -3.1073 -2.5690 O.3 1 <0> -0.5589 34 O8 -7.2345 -3.2797 -2.2832 O.3 1 <0> -0.5463 35 O9 -7.1694 0.1012 0.0603 O.3 1 <0> -0.4651 36 O10 3.5455 2.1145 -0.0209 O.3 1 <0> -0.4968 37 H6 -0.9589 1.9215 0.0260 H 1 <0> 0.1405 38 H7 1.1538 3.1762 0.0077 H 1 <0> 0.1390 39 H8 3.3485 -0.4949 -0.0326 H 1 <0> 0.1410 40 H9 1.2432 -1.7622 -0.0204 H 1 <0> 0.1414 41 H10 -0.2607 -2.6289 -0.0002 H 1 <0> 0.1633 42 H11 -4.7621 1.1093 0.0410 H 1 <0> 0.1542 43 H12 -4.9874 -4.5093 0.9190 H 1 <0> 0.4000 44 H13 -10.4111 -0.8817 1.9682 H 1 <0> 0.0686 45 H14 -11.3941 -2.3440 2.2209 H 1 <0> 0.0591 46 H15 -10.2279 -1.7018 4.2041 H 1 <0> 0.3831 47 H16 -10.9303 -1.0639 -1.4024 H 1 <0> 0.3808 48 H17 -10.9579 -3.4987 -2.6191 H 1 <0> 0.3855 49 H18 -7.5784 -3.2566 -3.1868 H 1 <0> 0.3864 50 H19 -7.5097 0.3125 -0.8198 H 1 <0> 0.3955 51 H20 3.8917 2.3119 0.8602 H 1 <0> 0.3981 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC03869936 15 14 0 0 0 SMALL USER_CHARGES (2-hydroxy-3-oxo-propoxy)phosphonic acid @ATOM 1 C1 0.7093 -0.7782 0.9729 C.3 1 <0> 0.1083 2 C2 0.5214 -2.2668 0.6735 C.3 1 <0> 0.0466 3 H1 -0.4552 -2.4774 0.6301 H 1 <0> 0.1194 4 C3 1.1634 -3.0837 1.7651 C.2 1 <0> 0.3239 5 O1 2.0527 -3.8558 1.4979 O.2 1 <0> -0.4666 6 O2 1.1327 -2.5816 -0.5792 O.3 1 <0> -0.5397 7 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7479 8 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1299 9 O4 1.3687 2.1180 0.0004 O.2 1 <0> -1.1640 10 H2 1.7700 -0.5305 0.9325 H 1 <0> 0.0419 11 H3 0.3219 -0.5558 1.9672 H 1 <0> 0.0494 12 H4 0.8282 -2.9786 2.7863 H 1 <0> 0.1004 13 H5 2.0824 -2.4021 -0.6095 H 1 <0> 0.3739 14 O5 -0.7984 2.1391 -1.2935 O.3 1 <0> -1.1767 15 O6 -0.7733 2.1250 1.3355 O.3 1 <0> -1.1988 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 12 1 10 6 13 1 11 7 8 1 12 8 9 2 13 8 14 1 14 8 15 1 @MOLECULE ZINC08220691 18 18 0 0 0 SMALL USER_CHARGES fluorosulfonylmethylbenzene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1023 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1169 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.0963 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.1048 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1025 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1173 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.5747 8 S1 -0.0951 5.9609 -1.6757 S.o2 1 <0> 2.5687 9 O1 1.1928 5.8294 -2.2617 O.2 1 <0> -0.9230 10 O2 -1.2505 5.4832 -2.3510 O.2 1 <0> -0.9206 11 F1 -0.3250 7.5487 -1.5411 F 1 <0> -0.4770 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1298 13 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1318 14 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1328 15 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1335 16 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1318 17 H6 -0.9604 5.6955 0.5554 H 1 <0> 0.1528 18 H7 0.8193 5.7197 0.5385 H 1 <0> 0.1542 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 2 18 8 11 1 @MOLECULE ZINC05606969 37 39 0 0 0 SMALL USER_CHARGES 6-amino-9-[5-fluoro-3,4-dihydroxy-5-(sulfamoyloxymethyl)tetrahydrofuran-2-yl]-purine @ATOM 1 C1 3.4315 0.6223 -6.0536 C.ar 1 <0> 0.3506 2 N1 2.5192 0.3295 -6.9627 N.ar 1 <0> -0.5722 3 C2 1.2279 0.5464 -6.7365 C.ar 1 <0> 0.4502 4 C3 0.8478 1.0980 -5.5009 C.ar 1 <0> -0.0652 5 C4 1.8560 1.3918 -4.5676 C.ar 1 <0> 0.2981 6 N2 3.1223 1.1398 -4.8837 N.ar 1 <0> -0.5328 7 N3 1.2162 1.9107 -3.4705 N.pl3 1 <0> -0.4762 8 C5 -0.1196 1.9184 -3.7421 C.2 1 <0> 0.2752 9 N4 -0.3331 1.4462 -4.9359 N.2 1 <0> -0.4496 10 C6 1.8516 2.3670 -2.2318 C.3 1 <0> 0.3191 11 H1 2.8085 2.8385 -2.4556 H 1 <0> 0.1356 12 C7 2.0654 1.1727 -1.2818 C.3 1 <0> 0.0381 13 H2 1.6546 0.2613 -1.7163 H 1 <0> 0.0963 14 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0352 15 H3 1.8458 1.2874 0.8925 H 1 <0> 0.1160 16 C9 1.1835 3.1021 -0.1399 C.3 1 <0> 0.2927 17 O1 0.9923 3.3012 -1.5571 O.3 1 <0> -0.3468 18 C10 -0.0166 3.6346 0.6456 C.3 1 <0> 0.0706 19 O2 0.1335 3.3028 2.0275 O.3 1 <0> -0.7337 20 S1 -1.0099 3.7864 2.9080 S.o2 1 <0> 2.8030 21 O3 -0.6089 3.5640 4.2529 O.2 1 <0> -0.9500 22 O4 -1.3786 5.0712 2.4255 O.2 1 <0> -0.9850 23 N5 -2.3003 2.7872 2.6274 N.pl3 1 <0> -1.2665 24 F1 2.3657 3.7152 0.2886 F 1 <0> -0.1640 25 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5419 26 O6 3.4542 1.0045 -0.9903 O.3 1 <0> -0.5318 27 N6 0.2792 0.2359 -7.6951 N.pl3 1 <0> -0.7424 28 H4 4.4700 0.4295 -6.2786 H 1 <0> 0.2089 29 H5 -0.8871 2.2676 -3.0674 H 1 <0> 0.2276 30 H6 -0.0712 4.7176 0.5358 H 1 <0> 0.1306 31 H7 -0.9315 3.1838 0.2611 H 1 <0> 0.1259 32 H8 -2.2203 2.0583 1.9925 H 1 <0> 0.4173 33 H9 -3.1363 2.9309 3.0980 H 1 <0> 0.4266 34 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4000 35 H11 3.6399 0.3021 -0.3520 H 1 <0> 0.3949 36 H12 -0.3610 -0.4372 -7.3247 H 1 <0> 0.3706 37 H13 0.5540 -0.1444 -8.5440 H 1 <0> 0.3753 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 19 1 28 18 30 1 29 18 31 1 30 19 20 1 31 20 21 2 32 20 22 2 33 20 23 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC38141481 69 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0731 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1226 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5206 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5322 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7065 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1331 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1209 8 C5 -3.0346 -3.7674 0.6205 C.3 1 <0> -0.1170 9 S1 -2.5400 -3.6857 2.3638 S.3 1 <0> -0.1381 10 S2 -4.1162 -2.7513 3.2832 S.3 1 <0> -0.0848 11 C6 -5.2812 -4.0972 3.6324 C.3 1 <0> -0.1233 12 C7 -4.7094 -4.9943 4.7320 C.3 1 <0> 0.1325 13 H2 -4.5525 -4.4058 5.6360 H 1 <0> 0.1269 14 C8 -5.6772 -6.1124 5.0221 C.2 1 <0> 0.5001 15 O2 -5.3336 -7.2659 4.8726 O.2 1 <0> -0.5512 16 N2 -6.9246 -5.8305 5.4476 N.am 1 <0> -0.6928 17 C9 -7.8654 -6.9175 5.7296 C.3 1 <0> 0.0525 18 C10 -9.1796 -6.3385 6.1864 C.2 1 <0> 0.4912 19 O3 -9.3176 -5.1299 6.2688 O.co2 1 <0> -0.6879 20 O4 -10.1049 -7.0786 6.4736 O.co2 1 <0> -0.6925 21 N3 -3.4318 -5.5571 4.2880 N.am 1 <0> -0.7029 22 C11 -2.5135 -5.9430 5.1959 C.2 1 <0> 0.5243 23 O5 -2.7448 -5.8242 6.3805 O.2 1 <0> -0.5298 24 C12 -1.1993 -6.5220 4.7391 C.3 1 <0> -0.1520 25 C13 -0.3459 -6.8748 5.9590 C.3 1 <0> -0.1099 26 C14 0.9884 -7.4627 5.4952 C.3 1 <0> -0.0496 27 H3 1.4742 -6.7664 4.8117 H 1 <0> 0.1365 28 C15 1.8768 -7.6961 6.6899 C.2 1 <0> 0.4941 29 O6 2.1250 -8.8335 7.0521 O.co2 1 <0> -0.6811 30 O7 2.3474 -6.7475 7.2943 O.co2 1 <0> -0.6344 31 N4 0.7487 -8.7380 4.8066 N.4 1 <0> -0.6140 32 C16 -3.5420 -2.4111 -1.3926 C.2 1 <0> 0.4957 33 O8 -2.8392 -2.0580 -2.3158 O.2 1 <0> -0.5401 34 N5 -4.7949 -2.8483 -1.6283 N.am 1 <0> -0.6980 35 C17 -5.3079 -2.8970 -2.9997 C.3 1 <0> 0.0525 36 C18 -6.7217 -3.4187 -2.9890 C.2 1 <0> 0.4908 37 O9 -7.2517 -3.7217 -1.9337 O.co2 1 <0> -0.6872 38 O10 -7.3355 -3.5377 -4.0357 O.co2 1 <0> -0.6936 39 C19 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0192 40 H4 1.9535 1.6326 -0.8497 H 1 <0> 0.0697 41 C20 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4666 42 O11 1.7295 4.2467 0.8334 O.co2 1 <0> -0.7055 43 O12 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.7002 44 N6 2.0906 1.6690 1.2464 N.3 1 <0> -0.8281 45 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0705 46 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0599 47 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0847 48 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.1005 49 H9 -0.8943 -2.4742 -0.0027 H 1 <0> 0.3995 50 H10 -4.0410 -4.1796 0.5472 H 1 <0> 0.1130 51 H11 -2.3398 -4.4062 0.0752 H 1 <0> 0.1259 52 H12 -6.2317 -3.6784 3.9628 H 1 <0> 0.1447 53 H13 -5.4380 -4.6857 2.7284 H 1 <0> 0.1078 54 H14 -7.1994 -4.9080 5.5672 H 1 <0> 0.4087 55 H15 -8.0223 -7.5060 4.8256 H 1 <0> 0.0664 56 H16 -7.4581 -7.5566 6.5130 H 1 <0> 0.0640 57 H17 -3.2468 -5.6521 3.3405 H 1 <0> 0.4061 58 H18 -1.3831 -7.4217 4.1518 H 1 <0> 0.0828 59 H19 -0.6728 -5.7898 4.1269 H 1 <0> 0.1084 60 H20 -0.1620 -5.9752 6.5463 H 1 <0> 0.1186 61 H21 -0.8723 -7.6071 6.5712 H 1 <0> 0.0884 62 H22 0.2990 -9.3825 5.4394 H 1 <0> 0.4315 63 H23 0.1538 -8.5817 4.0068 H 1 <0> 0.4137 64 H24 -5.3570 -3.1308 -0.8899 H 1 <0> 0.4058 65 H25 -5.2935 -1.8952 -3.4288 H 1 <0> 0.0652 66 H26 -4.6813 -3.5579 -3.5987 H 1 <0> 0.0632 67 H27 3.0593 1.9512 1.2362 H 1 <0> 0.3273 68 H28 1.6117 2.0489 2.0490 H 1 <0> 0.3358 69 H29 1.6286 -9.1256 4.5008 H 1 <0> 0.4285 @BOND 1 1 2 1 2 1 39 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 32 1 15 8 9 1 16 8 50 1 17 8 51 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 21 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 21 22 am 36 21 57 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 58 1 41 24 59 1 42 25 26 1 43 25 60 1 44 25 61 1 45 26 27 1 46 26 28 1 47 26 31 1 48 28 29 2 49 28 30 1 50 31 62 1 51 31 63 1 52 31 69 1 53 32 33 2 54 32 34 am 55 34 35 1 56 34 64 1 57 35 36 1 58 35 65 1 59 35 66 1 60 36 37 2 61 36 38 1 62 39 40 1 63 39 41 1 64 39 44 1 65 41 42 2 66 41 43 1 67 44 67 1 68 44 68 1 @MOLECULE ZINC12501389 17 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0159 1.3220 0.0093 C.2 1 <0> 0.2493 2 N1 1.2113 1.7990 0.0002 N.2 1 <0> -0.5130 3 C2 2.0649 0.7638 -0.0136 C.2 1 <0> -0.0116 4 C3 3.4618 0.6329 -0.0276 C.2 1 <0> 0.3657 5 N2 3.9759 -0.6310 -0.0393 N.pl3 1 <0> -0.4904 6 C4 3.1697 -1.7157 -0.0378 C.2 1 <0> 0.3270 7 N3 1.8694 -1.6167 -0.0257 N.2 1 <0> -0.4248 8 C5 1.2690 -0.4144 -0.0123 C.2 1 <0> 0.2565 9 N4 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5198 10 C6 5.4381 -0.4717 -0.0524 C.3 1 <0> 0.0304 11 C7 5.6305 1.0309 -0.0462 C.2 1 <0> 0.1896 12 N5 4.4498 1.5563 -0.0321 N.2 1 <0> -0.4457 13 H1 -0.9113 1.9258 0.0252 H 1 <0> 0.2113 14 H2 3.6177 -2.6984 -0.0473 H 1 <0> 0.2236 15 H3 5.8808 -0.9190 0.8376 H 1 <0> 0.1583 16 H4 5.8637 -0.9094 -0.9554 H 1 <0> 0.1583 17 H5 6.5718 1.5604 -0.0518 H 1 <0> 0.2352 @BOND 1 1 9 1 2 1 2 2 3 1 13 1 4 2 3 1 5 3 8 1 6 3 4 2 7 4 12 1 8 4 5 1 9 5 6 1 10 5 10 1 11 6 7 2 12 6 14 1 13 7 8 1 14 8 9 2 15 10 11 1 16 10 15 1 17 10 16 1 18 11 12 2 19 11 17 1 @MOLECULE ZINC38141482 69 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0717 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1239 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5214 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5366 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7057 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1345 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1195 8 C5 -3.0346 -3.7674 0.6205 C.3 1 <0> -0.1153 9 S1 -2.5400 -3.6857 2.3638 S.3 1 <0> -0.1132 10 S2 -4.1162 -2.7513 3.2832 S.3 1 <0> -0.1226 11 C6 -5.2812 -4.0972 3.6324 C.3 1 <0> -0.1209 12 C7 -4.7094 -4.9943 4.7320 C.3 1 <0> 0.1342 13 H2 -3.7188 -5.3420 4.4388 H 1 <0> 0.1235 14 C8 -5.6176 -6.1793 4.9365 C.2 1 <0> 0.4981 15 O2 -6.1315 -6.3699 6.0184 O.2 1 <0> -0.5511 16 N2 -5.8587 -7.0273 3.9171 N.am 1 <0> -0.6912 17 C9 -6.7416 -8.1794 4.1159 C.3 1 <0> 0.0523 18 C10 -6.8435 -8.9616 2.8318 C.2 1 <0> 0.4894 19 O3 -6.2350 -8.5911 1.8424 O.co2 1 <0> -0.6814 20 O4 -7.5344 -9.9650 2.7824 O.co2 1 <0> -0.6936 21 N3 -4.6103 -4.2338 5.9803 N.am 1 <0> -0.6960 22 C11 -3.7141 -4.5948 6.9200 C.2 1 <0> 0.5210 23 O5 -2.9897 -5.5492 6.7322 O.2 1 <0> -0.5251 24 C12 -3.6122 -3.8126 8.2040 C.3 1 <0> -0.1505 25 C13 -2.5265 -4.4263 9.0903 C.3 1 <0> -0.1115 26 C14 -2.4230 -3.6321 10.3939 C.3 1 <0> -0.0486 27 H3 -3.4017 -3.5894 10.8720 H 1 <0> 0.1336 28 C15 -1.4420 -4.3076 11.3171 C.2 1 <0> 0.4934 29 O6 -0.3658 -3.7846 11.5512 O.co2 1 <0> -0.6780 30 O7 -1.7244 -5.3770 11.8299 O.co2 1 <0> -0.6367 31 N4 -1.9612 -2.2687 10.1013 N.4 1 <0> -0.6141 32 C16 -3.5420 -2.4111 -1.3926 C.2 1 <0> 0.4962 33 O8 -2.8392 -2.0580 -2.3158 O.2 1 <0> -0.5417 34 N5 -4.7949 -2.8483 -1.6283 N.am 1 <0> -0.6961 35 C17 -5.3079 -2.8970 -2.9997 C.3 1 <0> 0.0527 36 C18 -6.7217 -3.4187 -2.9890 C.2 1 <0> 0.4911 37 O9 -7.2517 -3.7217 -1.9337 O.co2 1 <0> -0.6850 38 O10 -7.3355 -3.5377 -4.0357 O.co2 1 <0> -0.6952 39 C19 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0186 40 H4 1.9535 1.6326 -0.8497 H 1 <0> 0.0708 41 C20 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4670 42 O11 1.7295 4.2467 0.8334 O.co2 1 <0> -0.7075 43 O12 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6991 44 N6 2.0906 1.6690 1.2464 N.3 1 <0> -0.8274 45 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0708 46 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0584 47 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0857 48 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0997 49 H9 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4010 50 H10 -4.0410 -4.1796 0.5472 H 1 <0> 0.1182 51 H11 -2.3398 -4.4062 0.0752 H 1 <0> 0.1301 52 H12 -6.2317 -3.6784 3.9628 H 1 <0> 0.1283 53 H13 -5.4380 -4.6857 2.7284 H 1 <0> 0.1199 54 H14 -5.4477 -6.8749 3.0518 H 1 <0> 0.4091 55 H15 -6.3342 -8.8185 4.8993 H 1 <0> 0.0642 56 H16 -7.7322 -7.8317 4.4091 H 1 <0> 0.0652 57 H17 -5.1897 -3.4705 6.1305 H 1 <0> 0.4024 58 H18 -3.3557 -2.7773 7.9794 H 1 <0> 0.0843 59 H19 -4.5686 -3.8448 8.7260 H 1 <0> 0.1049 60 H20 -2.7831 -5.4616 9.3149 H 1 <0> 0.1180 61 H21 -1.5702 -4.3940 8.5683 H 1 <0> 0.0907 62 H22 -1.0553 -2.3081 9.6588 H 1 <0> 0.4334 63 H23 -2.6180 -1.8164 9.4832 H 1 <0> 0.4136 64 H24 -5.3570 -3.1308 -0.8899 H 1 <0> 0.4064 65 H25 -5.2935 -1.8952 -3.4288 H 1 <0> 0.0639 66 H26 -4.6813 -3.5579 -3.5987 H 1 <0> 0.0643 67 H27 3.0593 1.9512 1.2362 H 1 <0> 0.3272 68 H28 1.6117 2.0489 2.0490 H 1 <0> 0.3340 69 H29 -1.8929 -1.7449 10.9611 H 1 <0> 0.4287 @BOND 1 1 2 1 2 1 39 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 32 1 15 8 9 1 16 8 50 1 17 8 51 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 21 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 21 22 am 36 21 57 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 58 1 41 24 59 1 42 25 26 1 43 25 60 1 44 25 61 1 45 26 27 1 46 26 28 1 47 26 31 1 48 28 29 2 49 28 30 1 50 31 62 1 51 31 63 1 52 31 69 1 53 32 33 2 54 32 34 am 55 34 35 1 56 34 64 1 57 35 36 1 58 35 65 1 59 35 66 1 60 36 37 2 61 36 38 1 62 39 40 1 63 39 41 1 64 39 44 1 65 41 42 2 66 41 43 1 67 44 67 1 68 44 68 1 @MOLECULE ZINC03869944 29 29 0 0 0 SMALL USER_CHARGES [3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -0.1397 1.5746 2.7523 C.3 1 <0> 0.0858 2 C2 -0.8500 1.8757 1.4311 C.3 1 <0> 0.0499 3 H1 -1.8585 1.4630 1.4580 H 1 <0> 0.0910 4 C3 -0.0699 1.2424 0.2761 C.3 1 <0> 0.0369 5 H2 -0.0540 0.1593 0.3979 H 1 <0> 0.0972 6 C4 -0.7521 1.5986 -1.0483 C.3 1 <0> 0.0963 7 H3 -1.7559 1.1740 -1.0672 H 1 <0> 0.1195 8 C5 -0.8382 3.1229 -1.1718 C.3 1 <0> 0.0193 9 H4 -1.3718 3.3848 -2.0855 H 1 <0> 0.1560 10 C6 -1.5900 3.6835 0.0382 C.3 1 <0> 0.2968 11 H5 -2.6081 3.2943 0.0459 H 1 <0> 0.0905 12 O1 -0.9203 3.2899 1.2376 O.3 1 <0> -0.3560 13 O2 -1.6254 5.1099 -0.0417 O.3 1 <0> -0.7232 14 P1 -2.8257 5.9927 0.5683 P.3 1 <0> 2.0909 15 O3 -4.1144 5.5261 0.0099 O.2 1 <0> -1.1427 16 O4 0.0115 1.0732 -2.1359 O.3 1 <0> -0.5561 17 O5 1.2688 1.7422 0.2732 O.3 1 <0> -0.5673 18 O6 -0.9274 2.0649 3.8391 O.3 1 <0> -0.5415 19 H6 -0.0072 0.4977 2.8564 H 1 <0> 0.0602 20 H7 0.8347 2.0631 2.7605 H 1 <0> 0.0533 21 H8 1.0221 3.3585 -2.0218 H 1 <0> 0.4236 22 H9 0.4877 4.6977 -1.1930 H 1 <0> 0.4427 23 H10 0.1125 0.1116 -2.1173 H 1 <0> 0.3976 24 H11 1.7607 1.5540 1.0842 H 1 <0> 0.4011 25 H12 -0.5370 1.9083 4.7098 H 1 <0> 0.3815 26 O7 -2.8468 5.8358 2.1705 O.3 1 <0> -1.1628 27 O8 -2.6029 7.5401 0.1835 O.3 1 <0> -1.1520 28 N1 0.5260 3.6798 -1.1921 N.4 1 <0> -0.6206 29 H13 1.0318 3.3642 -0.3562 H 1 <0> 0.4322 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 23 1 25 17 24 1 26 18 25 1 27 21 28 1 28 22 28 1 29 28 29 1 @MOLECULE ZINC04217536 78 80 0 0 0 SMALL USER_CHARGES 3-[2-[2-amino-3-(1H-indol-3-yl)propanoyl]amino-4-methylsulfanyl-butanoyl]amino-4-(1-carbamoyl-2-phenyl-ethyl)amino-4-oxo-butanoic acid @ATOM 1 C1 -1.9361 2.6279 10.8859 C.3 1 <0> -0.1199 2 S1 -1.4070 2.6536 9.1510 S.3 1 <0> -0.2585 3 C2 0.2710 1.9658 9.1936 C.3 1 <0> -0.0733 4 C3 0.8436 1.9298 7.7753 C.3 1 <0> -0.1154 5 C4 2.2589 1.3496 7.8112 C.3 1 <0> 0.1327 6 H1 2.2394 0.3740 8.2969 H 1 <0> 0.1289 7 C5 2.7763 1.1998 6.4038 C.2 1 <0> 0.5111 8 O1 3.7799 1.7881 6.0608 O.2 1 <0> -0.5524 9 N1 2.1237 0.4122 5.5262 N.am 1 <0> -0.6672 10 C6 2.5626 0.3511 4.1298 C.3 1 <0> 0.1525 11 H2 2.9770 1.3156 3.8366 H 1 <0> 0.1034 12 C7 3.6334 -0.7313 3.9786 C.3 1 <0> -0.1731 13 C8 3.0857 -2.0504 4.4593 C.2 1 <0> 0.4657 14 O2 1.9324 -2.1340 4.8097 O.co2 1 <0> -0.6188 15 C9 1.3864 0.0206 3.2475 C.2 1 <0> 0.5414 16 O3 0.2895 -0.1473 3.7370 O.2 1 <0> -0.5187 17 N2 1.5534 -0.0883 1.9146 N.am 1 <0> -0.7076 18 C10 0.4099 -0.4095 1.0570 C.3 1 <0> 0.1422 19 H3 -0.4889 0.0576 1.4596 H 1 <0> 0.1141 20 C11 0.6687 0.1166 -0.3562 C.3 1 <0> -0.0857 21 C12 0.7351 1.6219 -0.3275 C.ar 1 <0> -0.0795 22 C13 -0.4133 2.3681 -0.5153 C.ar 1 <0> -0.1137 23 C14 -0.3532 3.7488 -0.4841 C.ar 1 <0> -0.1178 24 C15 0.8571 4.3834 -0.2757 C.ar 1 <0> -0.1230 25 C16 2.0063 3.6373 -0.0932 C.ar 1 <0> -0.1168 26 C17 1.9453 2.2565 -0.1191 C.ar 1 <0> -0.1104 27 C18 0.2214 -1.9039 1.0099 C.2 1 <0> 0.4900 28 O4 0.9686 -2.6292 1.6316 O.2 1 <0> -0.4905 29 N3 -0.7776 -2.4344 0.2770 N.am 1 <0> -0.8607 30 N4 3.1372 2.2510 8.5611 N.am 1 <0> -0.6755 31 C19 3.2058 2.1621 9.9042 C.2 1 <0> 0.5030 32 O5 2.5404 1.3359 10.4920 O.2 1 <0> -0.5208 33 C20 4.1094 3.0893 10.6755 C.3 1 <0> 0.0207 34 H4 4.0601 4.0883 10.2423 H 1 <0> 0.1626 35 C21 5.5482 2.5737 10.6061 C.3 1 <0> -0.0555 36 C22 6.4691 3.5636 11.2719 C.2 1 <0> -0.2333 37 C23 7.1708 4.5342 10.6657 C.2 1 <0> 0.1055 38 N5 7.8931 5.2359 11.5922 N.pl3 1 <0> -0.5850 39 H5 8.4755 5.9857 11.3932 H 1 <0> 0.4257 40 C24 7.6748 4.7153 12.8481 C.ar 1 <0> 0.0996 41 C25 6.7732 3.6449 12.7026 C.ar 1 <0> -0.1171 42 C26 6.3649 2.9209 13.8240 C.ar 1 <0> -0.1122 43 C27 6.8439 3.2561 15.0593 C.ar 1 <0> -0.1208 44 C28 7.7337 4.3107 15.2080 C.ar 1 <0> -0.0941 45 C29 8.1497 5.0388 14.1147 C.ar 1 <0> -0.1128 46 H6 -1.9219 1.6024 11.2549 H 1 <0> 0.0782 47 H7 -1.2572 3.2379 11.4818 H 1 <0> 0.0689 48 H8 -2.9470 3.0280 10.9635 H 1 <0> 0.1035 49 H9 0.2388 0.9541 9.5982 H 1 <0> 0.0933 50 H10 0.9035 2.5897 9.8251 H 1 <0> 0.0699 51 H11 0.8758 2.9414 7.3707 H 1 <0> 0.0860 52 H12 0.2111 1.3059 7.1438 H 1 <0> 0.1045 53 H13 1.3635 -0.1142 5.8191 H 1 <0> 0.4232 54 H14 3.9183 -0.8165 2.9300 H 1 <0> 0.0769 55 H15 4.5075 -0.4629 4.5720 H 1 <0> 0.0783 56 H16 2.4306 0.0460 1.5231 H 1 <0> 0.4002 57 H17 -0.1403 -0.1989 -1.0152 H 1 <0> 0.0939 58 H18 1.6139 -0.2818 -0.7249 H 1 <0> 0.0873 59 H19 -1.3581 1.8724 -0.6826 H 1 <0> 0.1226 60 H20 -1.2511 4.3318 -0.6271 H 1 <0> 0.1211 61 H21 0.9048 5.4622 -0.2558 H 1 <0> 0.1194 62 H22 2.9519 4.1331 0.0693 H 1 <0> 0.1215 63 H23 2.8433 1.6736 0.0231 H 1 <0> 0.1211 64 H24 -1.3752 -1.8543 -0.2202 H 1 <0> 0.3952 65 H25 -0.8989 -3.3963 0.2467 H 1 <0> 0.4013 66 H26 3.6695 2.9117 8.0909 H 1 <0> 0.4190 67 H27 5.6153 1.6138 11.1181 H 1 <0> 0.1051 68 H28 5.8401 2.4505 9.5632 H 1 <0> 0.1262 69 H29 7.1647 4.7330 9.6042 H 1 <0> 0.1819 70 H30 5.6729 2.0988 13.7158 H 1 <0> 0.1173 71 H31 6.5272 2.6959 15.9267 H 1 <0> 0.1307 72 H32 8.1036 4.5635 16.1907 H 1 <0> 0.1336 73 H33 8.8418 5.8582 14.2409 H 1 <0> 0.1280 74 H34 2.7511 3.5395 12.1556 H 1 <0> 0.4373 75 H35 3.7119 2.2270 12.5022 H 1 <0> 0.4410 76 O6 3.8791 -3.1324 4.4980 O.co2 1 <0> -0.7688 77 N6 3.6928 3.1572 12.0873 N.4 1 <0> -0.6301 78 H36 4.3399 3.7666 12.6013 H 1 <0> 0.4436 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 3 4 1 7 3 49 1 8 3 50 1 9 4 5 1 10 4 51 1 11 4 52 1 12 5 6 1 13 5 7 1 14 5 30 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 53 1 19 10 11 1 20 10 12 1 21 10 15 1 22 12 13 1 23 12 54 1 24 12 55 1 25 13 14 2 26 13 76 1 27 15 16 2 28 15 17 am 29 17 18 1 30 17 56 1 31 18 19 1 32 18 20 1 33 18 27 1 34 20 21 1 35 20 57 1 36 20 58 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 59 1 41 23 24 ar 42 23 60 1 43 24 25 ar 44 24 61 1 45 25 26 ar 46 25 62 1 47 26 63 1 48 27 28 2 49 27 29 am 50 29 64 1 51 29 65 1 52 30 31 am 53 30 66 1 54 31 32 2 55 31 33 1 56 33 34 1 57 33 35 1 58 33 77 1 59 35 36 1 60 35 67 1 61 35 68 1 62 36 41 1 63 36 37 2 64 37 38 1 65 37 69 1 66 38 39 1 67 38 40 1 68 40 45 ar 69 40 41 ar 70 41 42 ar 71 42 43 ar 72 42 70 1 73 43 44 ar 74 43 71 1 75 44 45 ar 76 44 72 1 77 45 73 1 78 74 77 1 79 75 77 1 80 77 78 1 @MOLECULE ZINC03869945 29 29 0 0 0 SMALL USER_CHARGES [3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 1.1351 3.5491 -0.0184 C.3 1 <0> 0.0853 2 C2 1.2791 2.0260 0.0007 C.3 1 <0> 0.0558 3 H1 1.8242 1.7010 -0.8855 H 1 <0> 0.1042 4 C3 2.0458 1.6014 1.2560 C.3 1 <0> 0.0577 5 H2 1.5222 1.9611 2.1417 H 1 <0> 0.0737 6 C4 2.1334 0.0727 1.2986 C.3 1 <0> 0.1040 7 H3 2.6297 -0.2399 2.2173 H 1 <0> 0.0777 8 C5 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0060 9 H4 0.1664 -0.1941 2.1430 H 1 <0> 0.1536 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2941 11 H5 -1.0204 -0.3814 -0.0107 H 1 <0> 0.1100 12 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3450 13 O2 0.6946 -0.4649 -1.1599 O.3 1 <0> -0.7323 14 P1 -0.0424 -0.7596 -2.5607 P.3 1 <0> 2.1000 15 O3 -0.7891 0.4445 -2.9882 O.2 1 <0> -1.1366 16 O4 2.8761 -0.3952 0.1710 O.3 1 <0> -0.5216 17 O5 3.3630 2.1544 1.2224 O.3 1 <0> -0.5561 18 O6 0.5220 3.9542 -1.2440 O.3 1 <0> -0.5375 19 H6 0.5151 3.8660 0.8201 H 1 <0> 0.0480 20 H7 2.1202 4.0082 0.0642 H 1 <0> 0.0523 21 H8 -0.1311 -2.3847 1.1898 H 1 <0> 0.4417 22 H9 1.3539 -2.2924 0.4466 H 1 <0> 0.4556 23 H10 3.7840 -0.0646 0.1334 H 1 <0> 0.3947 24 H11 3.3832 3.1208 1.1944 H 1 <0> 0.3892 25 H12 0.3991 4.9099 -1.3252 H 1 <0> 0.3739 26 O7 1.0560 -1.1343 -3.6766 O.3 1 <0> -1.1583 27 O8 -1.0655 -1.9896 -2.3804 O.3 1 <0> -1.1898 28 N1 0.8026 -1.9812 1.2447 N.4 1 <0> -0.6258 29 H13 1.2552 -2.3005 2.1093 H 1 <0> 0.4254 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 23 1 25 17 24 1 26 18 25 1 27 21 28 1 28 22 28 1 29 28 29 1 @MOLECULE ZINC08220697 9 8 0 0 0 SMALL USER_CHARGES 2-chloroethanol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0650 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.0371 3 Cl1 0.3887 3.6089 1.5584 Cl 1 <0> -0.1749 4 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5668 5 H1 1.8401 1.2428 0.8812 H 1 <0> 0.0588 6 H2 1.8231 1.2523 -0.8987 H 1 <0> 0.0636 7 H3 2.1297 3.5421 -0.0888 H 1 <0> 0.1071 8 H4 0.5164 3.3969 -0.8265 H 1 <0> 0.0993 9 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3850 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 1 6 2 7 1 7 2 8 1 8 4 9 1 @MOLECULE ZINC03869946 29 29 0 0 0 SMALL USER_CHARGES [3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0867 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0506 3 H1 -1.9704 -0.1107 0.8619 H 1 <0> 0.0909 4 C3 -1.4135 -2.0599 0.1303 C.3 1 <0> 0.0423 5 H2 -0.8409 -2.4814 -0.6959 H 1 <0> 0.0693 6 C4 -2.8509 -2.5868 0.0799 C.3 1 <0> 0.0948 7 H3 -3.4090 -2.2061 0.9353 H 1 <0> 0.1144 8 C5 -3.5118 -2.1121 -1.2179 C.3 1 <0> 0.0191 9 H4 -4.5524 -2.4361 -1.2364 H 1 <0> 0.1642 10 C6 -3.4506 -0.5838 -1.2832 C.3 1 <0> 0.2967 11 H5 -4.0144 -0.1616 -0.4514 H 1 <0> 0.0962 12 O1 -2.0887 -0.1590 -1.2005 O.3 1 <0> -0.3577 13 O2 -4.0152 -0.1366 -2.5174 O.3 1 <0> -0.7231 14 P1 -4.7565 1.2834 -2.6790 P.3 1 <0> 2.0883 15 O3 -5.8413 1.3904 -1.6780 O.2 1 <0> -1.1412 16 O4 -2.8380 -4.0153 0.1150 O.3 1 <0> -0.5651 17 O5 -0.8103 -2.4357 1.3701 O.3 1 <0> -0.5499 18 O6 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5414 19 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0543 20 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0574 21 H8 -3.2173 -2.3839 -3.2372 H 1 <0> 0.4527 22 H9 -1.8186 -2.4480 -2.3398 H 1 <0> 0.4261 23 H10 -2.4267 -4.3855 0.9080 H 1 <0> 0.4069 24 H11 0.1014 -2.1303 1.4724 H 1 <0> 0.3918 25 H12 0.8606 1.8301 0.0037 H 1 <0> 0.3813 26 O7 -3.6951 2.4721 -2.4493 O.3 1 <0> -1.1612 27 O8 -5.3790 1.3985 -4.1593 O.3 1 <0> -1.1507 28 N1 -2.8034 -2.7075 -2.3645 N.4 1 <0> -0.6262 29 H13 -2.8816 -3.7301 -2.3156 H 1 <0> 0.4327 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 23 1 25 17 24 1 26 18 25 1 27 21 28 1 28 22 28 1 29 28 29 1 @MOLECULE ZINC04217537 60 63 0 0 0 SMALL USER_CHARGES 2-hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)-ethanone @ATOM 1 C1 -2.5563 3.8443 -2.4360 C.3 1 <0> -0.1420 2 C2 -1.8778 3.1698 -1.2421 C.3 1 <0> -0.0410 3 C3 -2.2209 1.6787 -1.2350 C.3 1 <0> -0.1082 4 C4 -1.5379 1.0050 -0.0431 C.3 1 <0> -0.1546 5 C5 -2.0290 1.6473 1.2559 C.3 1 <0> 0.1048 6 H1 -3.1086 1.5215 1.3378 H 1 <0> 0.0517 7 C6 -1.6886 3.1389 1.2484 C.3 1 <0> -0.1113 8 C7 -2.3716 3.8123 0.0562 C.3 1 <0> -0.0737 9 H2 -3.4513 3.6863 0.1364 H 1 <0> 0.0705 10 C8 -2.0291 5.3034 0.0504 C.3 1 <0> -0.1142 11 C9 -0.5144 5.4827 -0.0701 C.3 1 <0> -0.1162 12 C10 -0.0279 4.8435 -1.3717 C.3 1 <0> -0.0768 13 H3 -0.5049 5.3153 -2.2308 H 1 <0> 0.0958 14 C11 -0.3622 3.3439 -1.3510 C.3 1 <0> -0.0643 15 H4 0.1073 2.9011 -0.4726 H 1 <0> 0.0829 16 C12 0.1561 2.6352 -2.5974 C.3 1 <0> 0.1103 17 H5 -0.0273 1.5651 -2.5016 H 1 <0> 0.0565 18 C13 1.6635 2.8721 -2.7908 C.3 1 <0> -0.1277 19 C14 1.8777 4.3709 -2.8669 C.3 1 <0> -0.0371 20 C15 1.4794 4.9682 -1.4901 C.3 1 <0> -0.0782 21 H6 1.9797 4.4330 -0.6829 H 1 <0> 0.0797 22 C16 2.0249 6.3961 -1.6029 C.3 1 <0> -0.1116 23 C17 3.4047 6.1885 -2.2850 C.3 1 <0> -0.1472 24 C18 3.3147 4.8463 -3.0533 C.3 1 <0> 0.1031 25 C19 3.6082 5.0610 -4.5158 C.2 1 <0> 0.3345 26 O1 3.4420 6.1496 -5.0115 O.2 1 <0> -0.4138 27 C20 4.1091 3.9173 -5.3596 C.3 1 <0> 0.0402 28 O2 4.3118 4.3678 -6.7005 O.3 1 <0> -0.5569 29 O3 4.2265 3.8961 -2.4986 O.3 1 <0> -0.5394 30 C21 0.9905 4.9649 -3.9628 C.3 1 <0> -0.1657 31 O4 -0.5440 3.1288 -3.7412 O.3 1 <0> -0.5459 32 O5 -1.3905 1.0187 2.3691 O.3 1 <0> -0.5696 33 H7 -3.6254 3.9341 -2.2433 H 1 <0> 0.0383 34 H8 -2.1293 4.8362 -2.5839 H 1 <0> 0.0581 35 H9 -2.3978 3.2432 -3.3313 H 1 <0> 0.0836 36 H10 -1.8716 1.2210 -2.1605 H 1 <0> 0.0686 37 H11 -3.3007 1.5545 -1.1531 H 1 <0> 0.0620 38 H12 -1.7813 -0.0574 -0.0377 H 1 <0> 0.0613 39 H13 -0.4582 1.1301 -0.1247 H 1 <0> 0.0715 40 H14 -0.6089 3.2647 1.1671 H 1 <0> 0.0756 41 H15 -2.0389 3.5962 2.1737 H 1 <0> 0.0666 42 H16 -2.3760 5.7593 0.9778 H 1 <0> 0.0613 43 H17 -2.5200 5.7837 -0.7960 H 1 <0> 0.0674 44 H18 -0.0232 5.0025 0.7763 H 1 <0> 0.0638 45 H19 -0.2734 6.5457 -0.0750 H 1 <0> 0.0631 46 H20 2.2150 2.4610 -1.9453 H 1 <0> 0.0818 47 H21 1.9970 2.4023 -3.7161 H 1 <0> 0.0630 48 H22 2.1459 6.8418 -0.6156 H 1 <0> 0.0708 49 H23 1.3757 7.0117 -2.2255 H 1 <0> 0.0724 50 H24 4.1905 6.1362 -1.5314 H 1 <0> 0.0794 51 H25 3.6053 7.0043 -2.9794 H 1 <0> 0.0834 52 H26 4.9739 3.5815 -4.9864 H 1 <0> 0.0725 53 H27 3.3740 3.1125 -5.3540 H 1 <0> 0.0794 54 H28 4.6348 3.6822 -7.3012 H 1 <0> 0.3860 55 H29 5.1566 4.1451 -2.5876 H 1 <0> 0.3787 56 H30 -0.0533 4.9129 -3.6531 H 1 <0> 0.1162 57 H31 1.2682 6.0054 -4.1309 H 1 <0> 0.0513 58 H32 1.1245 4.3995 -4.8850 H 1 <0> 0.0473 59 H33 -0.2690 2.7245 -4.5754 H 1 <0> 0.3655 60 H34 -1.5630 0.0696 2.4370 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 7 1 16 5 32 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 31 1 36 18 19 1 37 18 46 1 38 18 47 1 39 19 24 1 40 19 20 1 41 19 30 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 29 1 52 25 26 2 53 25 27 1 54 27 28 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 @MOLECULE ZINC01563568 27 28 0 0 0 SMALL USER_CHARGES 2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol @ATOM 1 C1 -0.7690 1.9774 1.1650 C.3 1 <0> -0.0414 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0006 3 C3 0.4601 -0.4754 -1.3783 C.3 1 <0> -0.1072 4 C4 1.7285 0.2378 -1.7715 C.ar 1 <0> -0.0827 5 C5 2.4883 -0.2895 -2.8055 C.ar 1 <0> -0.1194 6 C6 3.6582 0.3331 -3.2022 C.ar 1 <0> 0.1123 7 C7 4.0725 1.4958 -2.5586 C.ar 1 <0> 0.0983 8 C8 3.3122 2.0165 -1.5272 C.ar 1 <0> -0.1076 9 C9 2.1401 1.3875 -1.1316 C.ar 1 <0> -0.1293 10 C10 1.3509 1.9930 -0.0001 C.3 1 <0> 0.0527 11 O1 5.2202 2.1166 -2.9418 O.3 1 <0> -0.4813 12 O2 4.3993 -0.1875 -4.2166 O.3 1 <0> -0.4819 13 H1 -0.3006 1.6292 2.0856 H 1 <0> 0.1243 14 H2 -0.7680 3.0672 1.1466 H 1 <0> 0.1245 15 H3 -1.7957 1.6142 1.1198 H 1 <0> 0.1257 16 H4 0.6960 -0.3651 0.7611 H 1 <0> 0.1336 17 H5 -0.9980 -0.3850 0.2092 H 1 <0> 0.1385 18 H6 0.6424 -1.5497 -1.3517 H 1 <0> 0.1248 19 H7 -0.3172 -0.2585 -2.1111 H 1 <0> 0.1063 20 H8 2.1650 -1.1917 -3.3033 H 1 <0> 0.1462 21 H9 3.6324 2.9185 -1.0269 H 1 <0> 0.1457 22 H10 1.3201 3.0758 -0.1212 H 1 <0> 0.1393 23 H11 1.8360 1.7531 0.9460 H 1 <0> 0.1403 24 H12 6.0082 1.8116 -2.4717 H 1 <0> 0.3994 25 H13 5.0693 -0.8224 -3.9285 H 1 <0> 0.4009 26 N1 -0.0263 1.4723 -0.0119 N.4 1 <0> -0.3957 27 H14 -0.4980 1.7907 -0.8665 H 1 <0> 0.4331 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 26 1 5 2 3 1 6 2 16 1 7 2 17 1 8 2 26 1 9 3 4 1 10 3 18 1 11 3 19 1 12 4 9 ar 13 4 5 ar 14 5 6 ar 15 5 20 1 16 6 7 ar 17 6 12 1 18 7 8 ar 19 7 11 1 20 8 9 ar 21 8 21 1 22 9 10 1 23 10 22 1 24 10 23 1 25 10 26 1 26 11 24 1 27 12 25 1 28 26 27 1 @MOLECULE ZINC03869947 29 29 0 0 0 SMALL USER_CHARGES [3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -1.6783 3.5233 -4.7960 C.3 1 <0> 0.0840 2 C2 -0.8946 3.0435 -3.5727 C.3 1 <0> 0.0560 3 H1 0.1333 3.4006 -3.6363 H 1 <0> 0.1024 4 C3 -1.5477 3.5914 -2.3010 C.3 1 <0> 0.0546 5 H2 -1.5040 4.6805 -2.3093 H 1 <0> 0.0811 6 C4 -0.7939 3.0581 -1.0788 C.3 1 <0> 0.1053 7 H3 -1.2874 3.3990 -0.1687 H 1 <0> 0.0801 8 C5 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0109 9 H4 -1.8202 1.1617 -1.0510 H 1 <0> 0.1579 10 C6 -0.1715 1.0588 -2.4371 C.3 1 <0> 0.2970 11 H5 -0.2089 -0.0293 -2.4906 H 1 <0> 0.1071 12 O1 -0.9013 1.6151 -3.5325 O.3 1 <0> -0.3402 13 O2 1.1885 1.4928 -2.5010 O.3 1 <0> -0.7362 14 P1 2.3318 0.6809 -3.2919 P.3 1 <0> 2.1014 15 O3 1.9090 0.4740 -4.6950 O.2 1 <0> -1.1374 16 O4 0.5529 3.5355 -1.0999 O.3 1 <0> -0.5185 17 O5 -2.9115 3.1686 -2.2429 O.3 1 <0> -0.5599 18 O6 -1.0037 3.1098 -5.9860 O.3 1 <0> -0.5377 19 H6 -2.6796 3.0929 -4.7778 H 1 <0> 0.0483 20 H7 -1.7498 4.6108 -4.7782 H 1 <0> 0.0540 21 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4402 22 H9 0.9253 1.3792 0.0006 H 1 <0> 0.4533 23 H10 0.6290 4.4992 -1.0760 H 1 <0> 0.3893 24 H11 -3.4491 3.4713 -2.9874 H 1 <0> 0.3877 25 H12 -1.4454 3.3801 -6.8027 H 1 <0> 0.3740 26 O7 3.7044 1.5219 -3.2635 O.3 1 <0> -1.1598 27 O8 2.5626 -0.7470 -2.5849 O.3 1 <0> -1.1905 28 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6288 29 H13 -0.4761 1.3157 0.8986 H 1 <0> 0.4245 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 23 1 25 17 24 1 26 18 25 1 27 21 28 1 28 22 28 1 29 28 29 1 @MOLECULE ZINC18082430 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1848 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0748 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0534 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0899 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1085 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.0602 7 H3 -0.2598 -2.4180 1.2409 H 1 <0> 0.1004 8 C5 1.5028 -2.5476 2.4727 C.3 1 <0> 0.0121 9 H4 2.5254 -2.1703 2.4649 H 1 <0> 0.1302 10 C6 1.5232 -4.0544 2.4644 C.2 1 <0> 0.3170 11 O1 1.0172 -4.6701 3.3716 O.2 1 <0> -0.4459 12 O2 0.8339 -2.0867 3.6484 O.3 1 <0> -0.5221 13 O3 1.4317 -2.5016 0.0574 O.3 1 <0> -0.5284 14 O4 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5276 15 O5 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5494 16 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0641 17 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0587 18 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0724 19 H8 1.9904 -4.5836 1.6470 H 1 <0> 0.1070 20 H9 -0.0830 -2.3849 3.7216 H 1 <0> 0.3764 21 H10 2.3486 -2.2034 -0.0159 H 1 <0> 0.3809 22 H11 -0.8437 -0.3483 2.4905 H 1 <0> 0.3727 23 H12 0.2557 -0.1806 -1.9994 H 1 <0> 0.3793 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 @MOLECULE ZINC12410372 19 19 0 0 0 SMALL USER_CHARGES (Z)-3-(3-hydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 -1.3580 1.8726 -0.7982 C.ar 1 <0> -0.1284 2 C2 -1.3148 3.2428 -0.6455 C.ar 1 <0> -0.0204 3 C3 -0.1515 3.8556 -0.1692 C.ar 1 <0> -0.0179 4 C4 0.9606 3.0733 0.1554 C.ar 1 <0> -0.1389 5 C5 0.9021 1.6992 0.0030 C.ar 1 <0> 0.0715 6 C6 -0.2583 1.1005 -0.4709 C.ar 1 <0> -0.1451 7 O1 1.9807 0.9346 0.3177 O.3 1 <0> -0.5023 8 C7 -0.0985 5.3178 -0.0098 C.2 1 <0> -0.1205 9 C8 -1.1411 5.9748 0.5394 C.2 1 <0> -0.1586 10 C9 -2.2219 5.2260 1.1795 C.2 1 <0> 0.4673 11 O2 -2.1195 4.0242 1.3359 O.co2 1 <0> -0.6134 12 H1 -2.2552 1.4006 -1.1707 H 1 <0> 0.1171 13 H2 -2.1772 3.8422 -0.8976 H 1 <0> 0.1166 14 H3 1.8625 3.5397 0.5235 H 1 <0> 0.1178 15 H4 -0.3004 0.0278 -0.5886 H 1 <0> 0.1154 16 H5 2.5904 0.7922 -0.4192 H 1 <0> 0.3762 17 H6 0.7750 5.8649 -0.3324 H 1 <0> 0.1151 18 H7 -1.1776 7.0536 0.5062 H 1 <0> 0.1105 19 O3 -3.3326 5.8683 1.5965 O.co2 1 <0> -0.7619 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 16 1 14 8 9 2 15 8 17 1 16 9 10 1 17 9 18 1 18 10 11 2 19 10 19 1 @MOLECULE ZINC12341538 23 23 0 0 0 SMALL USER_CHARGES 1,3-dimethoxy-5-methyl-benzene @ATOM 1 C1 3.6760 2.1890 -0.0227 C.3 1 <0> -0.1164 2 C2 2.3820 1.4166 -0.0135 C.ar 1 <0> -0.0082 3 C3 1.1762 2.0911 0.0021 C.ar 1 <0> -0.1908 4 C4 -0.0167 1.3821 0.0096 C.ar 1 <0> 0.1687 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.3043 6 C6 1.2132 -0.6785 -0.0132 C.ar 1 <0> 0.1687 7 C7 2.4034 0.0350 -0.0207 C.ar 1 <0> -0.1909 8 O1 1.2349 -2.0373 -0.0202 O.3 1 <0> -0.3137 9 C8 -0.0278 -2.7063 -0.0113 C.3 1 <0> 0.0262 10 O2 -1.2024 2.0461 0.0189 O.3 1 <0> -0.3138 11 C9 -2.3906 1.2522 0.0202 C.3 1 <0> 0.0263 12 H1 3.9776 2.3804 -1.0526 H 1 <0> 0.0775 13 H2 3.5370 3.1369 0.4973 H 1 <0> 0.0721 14 H3 4.4493 1.6085 0.4804 H 1 <0> 0.0721 15 H4 1.1621 3.1710 0.0080 H 1 <0> 0.1326 16 H5 -0.9253 -0.5576 0.0083 H 1 <0> 0.1339 17 H6 3.3472 -0.4899 -0.0325 H 1 <0> 0.1326 18 H7 0.1322 -3.7845 -0.0183 H 1 <0> 0.1030 19 H8 -0.5807 -2.4269 0.8855 H 1 <0> 0.0553 20 H9 -0.5981 -2.4179 -0.8943 H 1 <0> 0.0553 21 H10 -2.4114 0.6279 -0.8731 H 1 <0> 0.0554 22 H11 -2.4030 0.6183 0.9068 H 1 <0> 0.0553 23 H12 -3.2636 1.9048 0.0279 H 1 <0> 0.1030 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 15 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 8 1 15 7 17 1 16 8 9 1 17 9 18 1 18 9 19 1 19 9 20 1 20 10 11 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE ZINC02570895 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0405 1.5033 0.0105 C.3 1 <0> -0.1224 2 C2 0.0481 -0.0036 0.0022 C.ar 1 <0> -0.0617 3 C3 -0.4654 -0.6891 -1.0843 C.ar 1 <0> -0.1180 4 C4 -0.4609 -2.0687 -1.0981 C.ar 1 <0> -0.0762 5 C5 0.0630 -2.7726 -0.0133 C.ar 1 <0> -0.0606 6 C6 0.5793 -2.0754 1.0794 C.ar 1 <0> -0.0985 7 C7 0.5738 -0.6957 1.0787 C.ar 1 <0> -0.1165 8 C8 0.0704 -4.2518 -0.0214 C.2 1 <0> 0.1497 9 C9 0.0778 -5.0559 -1.1264 C.2 1 <0> -0.2047 10 C10 0.0841 -6.3814 -0.6911 C.2 1 <0> -0.0034 11 N1 0.0806 -6.3920 0.6183 N.2 1 <0> -0.2184 12 N2 0.0772 -5.0674 1.0740 N.pl3 1 <0> -0.3181 13 C11 0.0780 -4.6538 2.4124 C.ar 1 <0> 0.1993 14 C12 -0.7877 -3.6523 2.8316 C.ar 1 <0> -0.1310 15 C13 -0.7845 -3.2467 4.1518 C.ar 1 <0> -0.0008 16 C14 0.0799 -3.8365 5.0557 C.ar 1 <0> -0.6729 17 C15 0.9432 -4.8341 4.6414 C.ar 1 <0> 0.0013 18 C16 0.9405 -5.2485 3.3238 C.ar 1 <0> -0.1237 19 S1 0.0817 -3.3155 6.7389 S.o2 1 <0> 2.7035 20 O1 1.3615 -3.6412 7.2635 O.2 1 <0> -0.9570 21 O2 -0.4336 -1.9913 6.7547 O.2 1 <0> -0.9571 22 N3 -1.0144 -4.2595 7.5449 N.pl3 1 <0> -1.2487 23 C17 0.0927 -7.5984 -1.5799 C.3 1 <0> 0.5581 24 F1 1.4144 -7.9678 -1.8518 F 1 <0> -0.1637 25 F2 -0.5625 -8.6523 -0.9339 F 1 <0> -0.1639 26 F3 -0.5656 -7.3049 -2.7789 F 1 <0> -0.1610 27 H1 0.9639 1.8738 -0.4347 H 1 <0> 0.0767 28 H2 -0.8113 1.8655 -0.5652 H 1 <0> 0.0714 29 H3 -0.0366 1.8607 1.0374 H 1 <0> 0.0715 30 H4 -0.8709 -0.1431 -1.9232 H 1 <0> 0.1331 31 H5 -0.8624 -2.6027 -1.9467 H 1 <0> 0.1336 32 H6 0.9862 -2.6145 1.9221 H 1 <0> 0.1246 33 H7 0.9772 -0.1548 1.9220 H 1 <0> 0.1315 34 H8 0.0784 -4.7241 -2.1542 H 1 <0> 0.1732 35 H9 -1.4626 -3.1908 2.1259 H 1 <0> 0.1459 36 H10 -1.4576 -2.4679 4.4785 H 1 <0> 0.1580 37 H11 1.6174 -5.2926 5.3496 H 1 <0> 0.1579 38 H12 1.6117 -6.0309 3.0018 H 1 <0> 0.1479 39 H13 -1.5085 -4.9443 7.0675 H 1 <0> 0.4179 40 H14 -1.1624 -4.1277 8.4945 H 1 <0> 0.4235 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 30 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 32 1 15 7 33 1 16 8 12 1 17 8 9 2 18 9 10 1 19 9 34 1 20 10 11 2 21 10 23 1 22 11 12 1 23 12 13 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 35 1 28 15 16 ar 29 15 36 1 30 16 17 ar 31 16 19 1 32 17 18 ar 33 17 37 1 34 18 38 1 35 19 20 2 36 19 21 2 37 19 22 1 38 22 39 1 39 22 40 1 40 23 24 1 41 23 25 1 42 23 26 1 @MOLECULE ZINC59211669 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5399 1.9898 -0.0559 C.3 1 <0> -0.1544 2 C2 0.4877 0.4612 -0.0157 C.3 1 <0> -0.1257 3 C3 1.1394 -0.1047 -1.2790 C.3 1 <0> -0.1176 4 C4 1.0872 -1.6333 -1.2389 C.3 1 <0> -0.0709 5 C5 1.7292 -2.1907 -2.4832 C.2 1 <0> -0.2070 6 C6 2.7151 -3.0593 -2.3834 C.2 1 <0> 0.0189 7 O1 3.2928 -3.5609 -3.5033 O.3 1 <0> -0.2587 8 C7 4.3025 -4.4507 -3.3537 C.2 1 <0> 0.0243 9 C8 4.9007 -4.9706 -4.4310 C.2 1 <0> -0.1741 10 C9 5.9956 -5.9355 -4.2688 C.2 1 <0> -0.1287 11 C10 6.5275 -6.5240 -5.3371 C.2 1 <0> -0.1346 12 C11 6.1040 -6.1001 -6.7199 C.3 1 <0> -0.1028 13 C12 7.3408 -5.7297 -7.5409 C.3 1 <0> -0.1140 14 C13 6.9109 -5.2994 -8.9448 C.3 1 <0> -0.1195 15 C14 8.1476 -4.9290 -9.7658 C.3 1 <0> -0.1190 16 C15 7.7177 -4.4987 -11.1697 C.3 1 <0> -0.1207 17 C16 8.9545 -4.1282 -11.9907 C.3 1 <0> -0.0935 18 C17 8.5246 -3.6979 -13.3946 C.3 1 <0> -0.1840 19 C18 9.7428 -3.3331 -14.2033 C.2 1 <0> 0.4873 20 O2 10.8520 -3.4100 -13.7031 O.co2 1 <0> -0.7001 21 O3 9.6191 -2.9609 -15.3577 O.co2 1 <0> -0.7102 22 H1 1.5785 2.3167 -0.1065 H 1 <0> 0.0540 23 H2 0.0028 2.3487 -0.9338 H 1 <0> 0.0543 24 H3 0.0756 2.3929 0.8441 H 1 <0> 0.0531 25 H4 1.0248 0.1022 0.8622 H 1 <0> 0.0604 26 H5 -0.5509 0.1343 0.0349 H 1 <0> 0.0613 27 H6 0.6023 0.2542 -2.1570 H 1 <0> 0.0646 28 H7 2.1780 0.2222 -1.3297 H 1 <0> 0.0635 29 H8 1.6243 -1.9922 -0.3610 H 1 <0> 0.0638 30 H9 0.0486 -1.9602 -1.1882 H 1 <0> 0.0734 31 H10 1.3811 -1.8783 -3.4567 H 1 <0> 0.1189 32 H11 3.0631 -3.3717 -1.4099 H 1 <0> 0.1224 33 H12 4.6247 -4.7405 -2.3645 H 1 <0> 0.1245 34 H13 4.5784 -4.6808 -5.4202 H 1 <0> 0.1280 35 H14 6.3692 -6.1676 -3.2824 H 1 <0> 0.1118 36 H15 7.2627 -7.3054 -5.2132 H 1 <0> 0.1147 37 H16 5.5776 -6.9213 -7.2063 H 1 <0> 0.0713 38 H17 5.4431 -5.2363 -6.6487 H 1 <0> 0.0738 39 H18 7.8672 -4.9085 -7.0544 H 1 <0> 0.0620 40 H19 8.0017 -6.5935 -7.6121 H 1 <0> 0.0618 41 H20 6.3844 -6.1206 -9.4312 H 1 <0> 0.0594 42 H21 6.2499 -4.4356 -8.8736 H 1 <0> 0.0592 43 H22 8.6741 -4.1078 -9.2793 H 1 <0> 0.0596 44 H23 8.8086 -5.7928 -9.8370 H 1 <0> 0.0597 45 H24 7.1913 -5.3198 -11.6561 H 1 <0> 0.0538 46 H25 7.0568 -3.6348 -11.0985 H 1 <0> 0.0538 47 H26 9.4809 -3.3071 -11.5043 H 1 <0> 0.0570 48 H27 9.6154 -4.9920 -12.0619 H 1 <0> 0.0570 49 H28 7.9981 -4.5191 -13.8810 H 1 <0> 0.0540 50 H29 7.8636 -2.8341 -13.3234 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 2 15 5 31 1 16 6 7 1 17 6 32 1 18 7 8 1 19 8 9 2 20 8 33 1 21 9 10 1 22 9 34 1 23 10 11 2 24 10 35 1 25 11 12 1 26 11 36 1 27 12 13 1 28 12 37 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 2 49 19 21 1 @MOLECULE ZINC13352602 17 17 0 0 0 SMALL USER_CHARGES 2-amino-4-hydroxy-benzoic acid @ATOM 1 C1 1.9639 1.8951 1.2638 C.ar 1 <0> -0.2275 2 C2 3.2039 2.4505 1.1302 C.ar 1 <0> -0.0134 3 C3 3.7357 2.6815 -0.1429 C.ar 1 <0> -0.2120 4 C4 2.9894 2.3340 -1.2829 C.ar 1 <0> 0.2667 5 C5 1.7334 1.7656 -1.1318 C.ar 1 <0> -0.2532 6 C6 1.2234 1.5444 0.1384 C.ar 1 <0> 0.1452 7 O1 -0.0059 0.9886 0.2851 O.3 1 <0> -0.5053 8 N1 3.5069 2.5581 -2.5518 N.pl3 1 <0> -0.8591 9 C7 5.0690 3.2844 -0.2882 C.2 1 <0> 0.5029 10 O2 5.4842 3.5826 -1.3911 O.co2 1 <0> -0.6392 11 H1 1.5565 1.7227 2.2491 H 1 <0> 0.1166 12 H2 3.7734 2.7157 2.0087 H 1 <0> 0.1317 13 H3 1.1535 1.4961 -2.0021 H 1 <0> 0.1179 14 H4 0.0023 0.0229 0.3338 H 1 <0> 0.3831 15 H5 3.0264 2.2443 -3.3339 H 1 <0> 0.3789 16 H6 4.3488 3.0284 -2.6561 H 1 <0> 0.4193 17 O3 5.8308 3.5065 0.8015 O.co2 1 <0> -0.7527 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 10 2 17 9 17 1 @MOLECULE ZINC04557290 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0255 1.5150 -0.1931 C.3 1 <0> -0.2077 2 C2 0.0236 0.0104 -0.1094 C.2 1 <0> 0.3614 3 O1 1.0686 -0.5933 -0.0654 O.2 1 <0> -0.4467 4 C3 -1.2756 -0.7372 -0.0808 C.3 1 <0> -0.1432 5 H1 -2.0256 -0.2357 -0.6904 H 1 <0> 0.0961 6 C4 -1.7848 -0.8779 1.3791 C.3 1 <0> -0.1077 7 C5 -1.6015 -2.3734 1.7672 C.3 1 <0> -0.1192 8 C6 -0.5772 -2.8568 0.7261 C.3 1 <0> -0.0799 9 H2 0.4007 -2.4041 0.9836 H 1 <0> 0.0817 10 C7 -1.1209 -2.1953 -0.5571 C.3 1 <0> -0.0332 11 C8 -0.2028 -2.4429 -1.7178 C.3 1 <0> -0.1106 12 C9 0.2025 -3.9205 -1.8258 C.3 1 <0> -0.1041 13 C10 -0.5285 -4.8161 -0.8465 C.3 1 <0> -0.0710 14 H3 -1.5905 -4.8661 -1.1128 H 1 <0> 0.0770 15 C11 -0.3837 -4.3352 0.5951 C.3 1 <0> -0.0669 16 H4 0.6512 -4.5540 0.9239 H 1 <0> 0.0656 17 C12 -1.3231 -5.1449 1.4893 C.3 1 <0> -0.1094 18 C13 -0.9275 -6.6250 1.4009 C.3 1 <0> -0.1137 19 C14 0.2667 -6.7870 0.4664 C.3 1 <0> -0.0708 20 H5 1.1094 -6.2067 0.8725 H 1 <0> 0.0708 21 C15 -0.0471 -6.2720 -0.9349 C.3 1 <0> -0.0483 22 C16 1.2042 -6.3724 -1.8043 C.3 1 <0> -0.1050 23 C17 1.7003 -7.8177 -1.8594 C.3 1 <0> -0.1525 24 C18 1.9776 -8.3451 -0.4532 C.3 1 <0> 0.1059 25 H6 2.7719 -7.7541 0.0058 H 1 <0> 0.0511 26 C19 0.7148 -8.2475 0.4072 C.3 1 <0> -0.1080 27 O2 2.3923 -9.7111 -0.5298 O.3 1 <0> -0.5703 28 C20 -1.1740 -7.0941 -1.5699 C.3 1 <0> -0.1449 29 C21 -2.5462 -2.6612 -0.8925 C.3 1 <0> -0.1518 30 H7 1.0536 1.8771 -0.2029 H 1 <0> 0.0808 31 H8 -0.4790 1.8287 -1.1070 H 1 <0> 0.0910 32 H9 -0.4968 1.9276 0.6701 H 1 <0> 0.0913 33 H10 -1.1944 -0.2474 2.0414 H 1 <0> 0.0643 34 H11 -2.8375 -0.6062 1.4349 H 1 <0> 0.0743 35 H12 -1.1767 -2.4492 2.7721 H 1 <0> 0.0625 36 H13 -2.5335 -2.9190 1.7095 H 1 <0> 0.0763 37 H14 -0.7022 -2.1415 -2.6530 H 1 <0> 0.0518 38 H15 0.7142 -1.8454 -1.6410 H 1 <0> 0.0739 39 H16 0.0083 -4.2659 -2.8493 H 1 <0> 0.0579 40 H17 1.2845 -3.9977 -1.6538 H 1 <0> 0.0610 41 H18 -1.2283 -4.8065 2.5210 H 1 <0> 0.0626 42 H19 -2.3507 -5.0222 1.1526 H 1 <0> 0.0622 43 H20 -0.6510 -6.9757 2.4006 H 1 <0> 0.0592 44 H21 -1.7739 -7.2108 1.0503 H 1 <0> 0.0642 45 H22 0.9736 -6.0350 -2.8168 H 1 <0> 0.0683 46 H23 1.9906 -5.7412 -1.3860 H 1 <0> 0.0643 47 H24 0.9724 -8.4539 -2.3582 H 1 <0> 0.0720 48 H25 2.6324 -7.8476 -2.4365 H 1 <0> 0.0581 49 H26 0.9524 -8.5849 1.4218 H 1 <0> 0.0642 50 H27 -0.0663 -8.8805 0.0028 H 1 <0> 0.0726 51 H28 3.1955 -9.8497 -1.0502 H 1 <0> 0.3769 52 H29 -1.3920 -6.7047 -2.5643 H 1 <0> 0.0529 53 H30 -0.8641 -8.1362 -1.6477 H 1 <0> 0.0576 54 H31 -2.0675 -7.0261 -0.9492 H 1 <0> 0.0564 55 H32 -3.0179 -1.9376 -1.5574 H 1 <0> 0.0524 56 H33 -2.5045 -3.6331 -1.3841 H 1 <0> 0.0649 57 H34 -3.1272 -2.7432 0.0261 H 1 <0> 0.0616 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC03869963 36 38 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.0164 1.3597 0.0095 C.2 1 <0> 0.2684 2 N1 1.2047 1.8120 0.0003 N.2 1 <0> -0.4412 3 C2 2.0649 0.7674 -0.0135 C.2 1 <0> -0.1140 4 C3 1.3053 -0.3962 -0.0125 C.2 1 <0> 0.2620 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4212 6 C4 -1.1676 -0.8861 0.0084 C.3 1 <0> 0.2980 7 H1 -0.9648 -1.7798 0.5985 H 1 <0> 0.1173 8 C5 -1.5580 -1.2722 -1.4355 C.3 1 <0> 0.0360 9 H2 -1.1622 -2.2559 -1.6880 H 1 <0> 0.0835 10 C6 -3.1044 -1.2973 -1.4105 C.3 1 <0> 0.0457 11 H3 -3.4726 -2.2942 -1.6527 H 1 <0> 0.0845 12 C7 -3.4628 -0.9270 0.0458 C.3 1 <0> 0.0863 13 H4 -3.6143 -1.8270 0.6417 H 1 <0> 0.0964 14 O1 -2.3198 -0.1894 0.5309 O.3 1 <0> -0.3319 15 C8 -4.7160 -0.0500 0.0794 C.3 1 <0> 0.1483 16 O2 -5.0545 0.2455 1.4359 O.3 1 <0> -0.7573 17 P1 -6.3222 1.1490 1.8466 P.3 1 <0> 2.1346 18 O3 -6.2396 2.4567 1.1583 O.2 1 <0> -1.1635 19 O4 -3.6400 -0.3328 -2.3187 O.3 1 <0> -0.5195 20 O5 -1.0886 -0.2896 -2.3608 O.3 1 <0> -0.5300 21 N3 1.9486 -1.6071 -0.0251 N.2 1 <0> -0.5488 22 H5 5.0568 -0.6912 -0.0496 H 1 <0> 0.4270 23 C9 3.3058 -1.6676 -0.0383 C.2 1 <0> 0.5697 24 N4 4.0619 -0.5909 -0.0397 N.am 1 <0> -0.6180 25 C10 3.5254 0.6393 -0.0281 C.2 1 <0> 0.5887 26 O6 4.2383 1.6306 -0.0292 O.2 1 <0> -0.5090 27 N5 3.9099 -2.8963 -0.0506 N.pl3 1 <0> -0.7487 28 H6 -0.9070 1.9706 0.0213 H 1 <0> 0.2278 29 H7 -4.5240 0.8789 -0.4578 H 1 <0> 0.0567 30 H8 -5.5428 -0.5794 -0.3943 H 1 <0> 0.0533 31 H9 -3.4447 -0.5165 -3.2478 H 1 <0> 0.3664 32 H10 -1.3063 -0.4821 -3.2831 H 1 <0> 0.3755 33 H11 4.4720 -2.9831 -0.8731 H 1 <0> 0.3668 34 H12 3.3700 -3.7022 -0.0496 H 1 <0> 0.3922 35 O7 -7.6790 0.3988 1.4126 O.3 1 <0> -1.2021 36 O8 -6.3228 1.3803 3.4399 O.3 1 <0> -1.1799 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 12 1 18 10 19 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 35 1 28 17 36 1 29 19 31 1 30 20 32 1 31 21 23 2 32 22 24 1 33 23 24 1 34 23 27 1 35 24 25 am 36 25 26 2 37 27 34 1 38 27 33 1 @MOLECULE ZINC03869964 36 38 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -3.0711 0.5590 1.4640 C.2 1 <0> 0.2309 2 N1 -3.5946 -0.4828 2.0442 N.2 1 <0> -0.4262 3 C2 -2.6241 -1.1592 2.7014 C.2 1 <0> -0.1182 4 C3 -1.4309 -0.4771 2.4967 C.2 1 <0> 0.2634 5 N2 -1.7311 0.5961 1.7155 N.pl3 1 <0> -0.4507 6 C4 -0.7879 1.6099 1.2371 C.3 1 <0> 0.2892 7 H1 -0.0945 1.8887 2.0306 H 1 <0> 0.1461 8 C5 -0.0146 1.0868 0.0064 C.3 1 <0> 0.0474 9 H2 -0.0005 -0.0030 -0.0010 H 1 <0> 0.0785 10 C6 -0.8145 1.6261 -1.2006 C.3 1 <0> 0.0454 11 H3 -1.1959 0.8028 -1.8046 H 1 <0> 0.0841 12 C7 -1.9797 2.4111 -0.5582 C.3 1 <0> 0.0626 13 H4 -2.8646 1.7797 -0.4792 H 1 <0> 0.0944 14 O1 -1.5010 2.7726 0.7556 O.3 1 <0> -0.3077 15 C8 -2.2926 3.6649 -1.3773 C.3 1 <0> 0.1494 16 O2 -3.4447 4.3131 -0.8345 O.3 1 <0> -0.7581 17 P1 -4.0597 5.6680 -1.4494 P.3 1 <0> 2.1345 18 O3 -4.3491 5.4702 -2.8873 O.2 1 <0> -1.1659 19 O4 -0.0017 2.4949 -1.9921 O.3 1 <0> -0.5193 20 O5 1.3176 1.6036 -0.0047 O.3 1 <0> -0.5316 21 N3 -0.2829 -0.9656 3.0656 N.2 1 <0> -0.5469 22 H5 -1.3861 -3.6006 4.5955 H 1 <0> 0.4281 23 C9 -0.3119 -2.0975 3.8165 C.2 1 <0> 0.5744 24 N4 -1.4196 -2.7732 4.0349 N.am 1 <0> -0.6182 25 C10 -2.5936 -2.3747 3.5208 C.2 1 <0> 0.5895 26 O6 -3.6146 -3.0106 3.7314 O.2 1 <0> -0.5047 27 N5 0.8562 -2.5524 4.3671 N.pl3 1 <0> -0.7488 28 H6 -3.6146 1.2823 0.8743 H 1 <0> 0.2350 29 H7 -1.4417 4.3451 -1.3400 H 1 <0> 0.0565 30 H8 -2.4878 3.3836 -2.4121 H 1 <0> 0.0558 31 H9 0.7785 2.0670 -2.3706 H 1 <0> 0.3664 32 H10 1.8391 1.3304 -0.7718 H 1 <0> 0.3805 33 H11 0.7674 -2.5784 5.3628 H 1 <0> 0.3690 34 H12 1.6834 -2.0684 4.2182 H 1 <0> 0.3935 35 O7 -5.4210 6.0397 -0.6742 O.3 1 <0> -1.1790 36 O8 -2.9987 6.8664 -1.2755 O.3 1 <0> -1.1993 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 12 1 18 10 19 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 35 1 28 17 36 1 29 19 31 1 30 20 32 1 31 21 23 2 32 22 24 1 33 23 24 1 34 23 27 1 35 24 25 am 36 25 26 2 37 27 34 1 38 27 33 1 @MOLECULE ZINC03869965 36 38 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 5.5441 -0.8481 3.7712 C.2 1 <0> 0.2438 2 N1 6.7319 -1.3564 3.9345 N.2 1 <0> -0.4345 3 C2 6.7211 -2.1717 5.0146 C.2 1 <0> -0.1202 4 C3 5.4350 -2.1474 5.5404 C.2 1 <0> 0.2751 5 N2 4.7100 -1.3155 4.7438 N.pl3 1 <0> -0.4333 6 C4 3.2935 -0.9785 4.9054 C.3 1 <0> 0.2953 7 H1 2.7435 -1.8501 5.2602 H 1 <0> 0.1373 8 C5 3.1419 0.1809 5.9091 C.3 1 <0> 0.0418 9 H2 2.4816 -0.1046 6.7280 H 1 <0> 0.0910 10 C6 2.5102 1.3232 5.0768 C.3 1 <0> 0.0456 11 H3 2.9617 2.2830 5.3278 H 1 <0> 0.0896 12 C7 2.8685 0.9055 3.6278 C.3 1 <0> 0.0761 13 H4 3.8880 1.2036 3.3834 H 1 <0> 0.0951 14 O1 2.7507 -0.5333 3.6494 O.3 1 <0> -0.3166 15 C8 1.8781 1.5122 2.6317 C.3 1 <0> 0.1451 16 O2 2.2685 1.1664 1.3013 O.3 1 <0> -0.7560 17 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1337 18 O3 1.3138 3.1113 0.0062 O.2 1 <0> -1.1660 19 O4 1.0936 1.3645 5.2601 O.3 1 <0> -0.5294 20 O5 4.4193 0.5766 6.4129 O.3 1 <0> -0.5407 21 N3 5.1620 -2.8947 6.6572 N.2 1 <0> -0.5451 22 H5 8.0448 -4.2489 7.2536 H 1 <0> 0.4260 23 C9 6.1352 -3.6383 7.2453 C.2 1 <0> 0.5679 24 N4 7.3660 -3.6854 6.7828 N.am 1 <0> -0.6185 25 C10 7.7293 -2.9927 5.6921 C.2 1 <0> 0.5885 26 O6 8.8749 -3.0455 5.2728 O.2 1 <0> -0.5108 27 N5 5.8232 -4.3666 8.3618 N.pl3 1 <0> -0.7498 28 H6 5.2628 -0.1618 2.9861 H 1 <0> 0.2243 29 H7 1.8736 2.5969 2.7388 H 1 <0> 0.0537 30 H8 0.8793 1.1234 2.8299 H 1 <0> 0.0565 31 H9 0.8196 1.6209 6.1513 H 1 <0> 0.3724 32 H10 4.3891 1.3407 7.0049 H 1 <0> 0.3810 33 H11 5.9896 -5.3366 8.1844 H 1 <0> 0.3669 34 H12 4.9214 -4.3451 8.7186 H 1 <0> 0.3915 35 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1990 36 O8 2.2434 1.1806 -1.3277 O.3 1 <0> -1.1783 @BOND 1 1 28 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 25 1 7 4 5 1 8 4 21 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 20 1 16 10 11 1 17 10 12 1 18 10 19 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 29 1 24 15 30 1 25 16 17 1 26 17 18 2 27 17 35 1 28 17 36 1 29 19 31 1 30 20 32 1 31 21 23 2 32 22 24 1 33 23 24 1 34 23 27 1 35 24 25 am 36 25 26 2 37 27 34 1 38 27 33 1 @MOLECULE ZINC03874604 78 77 0 0 0 SMALL USER_CHARGES (2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide @ATOM 1 C1 4.9937 3.0042 2.9055 C.3 1 <0> -0.1468 2 C2 4.2571 2.2295 1.8109 C.3 1 <0> -0.0837 3 C3 4.9337 2.4840 0.4625 C.3 1 <0> -0.1440 4 C4 4.2996 0.7334 2.1284 C.3 1 <0> 0.0914 5 O1 5.6592 0.2974 2.1878 O.3 1 <0> -0.5692 6 C5 2.8014 2.6962 1.7473 C.3 1 <0> 0.1029 7 H1 2.3043 2.2217 0.9013 H 1 <0> 0.1350 8 C6 2.7608 4.1932 1.5787 C.2 1 <0> 0.4936 9 O2 3.1810 4.7004 0.5604 O.2 1 <0> -0.5199 10 N1 2.2575 4.9684 2.5597 N.am 1 <0> -0.7308 11 C7 2.3124 6.4275 2.4412 C.3 1 <0> 0.1330 12 C8 1.6782 7.0640 3.6796 C.3 1 <0> -0.1533 13 C9 1.7347 8.5650 3.5577 C.2 1 <0> 0.5181 14 O3 2.2331 9.0754 2.5768 O.2 1 <0> -0.5260 15 N2 1.2314 9.3402 4.5386 N.am 1 <0> -0.7316 16 C10 1.2863 10.7994 4.4201 C.3 1 <0> 0.1202 17 C11 0.6522 11.4359 5.6585 C.3 1 <0> -0.1244 18 S1 0.7202 13.2426 5.5117 S.3 1 <0> -0.1088 19 S2 -0.6182 13.6697 4.0188 S.3 1 <0> -0.1088 20 C12 -2.2160 13.7563 4.8733 C.3 1 <0> -0.1244 21 C13 -2.2559 15.0064 5.7545 C.3 1 <0> 0.1202 22 N3 -3.5462 15.0764 6.4446 N.am 1 <0> -0.7316 23 C14 -3.8086 16.1004 7.2807 C.2 1 <0> 0.5182 24 O4 -2.9765 16.9639 7.4618 O.2 1 <0> -0.5259 25 C15 -5.1360 16.1724 7.9906 C.3 1 <0> -0.1534 26 C16 -5.1759 17.4225 8.8718 C.3 1 <0> 0.1332 27 N4 -6.4663 17.4925 9.5620 N.am 1 <0> -0.7298 28 C17 -6.7286 18.5165 10.3981 C.2 1 <0> 0.4932 29 O5 -5.9334 19.4251 10.5123 O.2 1 <0> -0.5192 30 C18 -8.0101 18.5326 11.1909 C.3 1 <0> 0.1029 31 H2 -7.7828 18.6872 12.2457 H 1 <0> 0.1358 32 C19 -8.9054 19.6678 10.6903 C.3 1 <0> -0.0850 33 C20 -8.1817 21.0041 10.8676 C.3 1 <0> -0.1423 34 C21 -9.2223 19.4521 9.2091 C.3 1 <0> -0.1483 35 C22 -10.2075 19.6825 11.4936 C.3 1 <0> 0.0909 36 O6 -11.0437 20.7428 11.0260 O.3 1 <0> -0.5691 37 O7 -8.6870 17.2847 11.0275 O.3 1 <0> -0.5483 38 O8 2.1320 2.3347 2.9570 O.3 1 <0> -0.5494 39 H3 6.0308 2.6717 2.9508 H 1 <0> 0.0764 40 H4 4.9635 4.0701 2.6793 H 1 <0> 0.0566 41 H5 4.5117 2.8228 3.8661 H 1 <0> 0.0531 42 H6 4.3439 2.0267 -0.3320 H 1 <0> 0.0556 43 H7 5.0060 3.5578 0.2892 H 1 <0> 0.0736 44 H8 5.9331 2.0490 0.4695 H 1 <0> 0.0681 45 H9 3.7748 0.1814 1.3487 H 1 <0> 0.0485 46 H10 3.8176 0.5520 3.0891 H 1 <0> 0.0540 47 H11 5.7622 -0.6435 2.3856 H 1 <0> 0.3819 48 H12 1.8589 4.5601 3.3441 H 1 <0> 0.4006 49 H13 3.3515 6.7467 2.3603 H 1 <0> 0.0787 50 H14 1.7659 6.7406 1.5515 H 1 <0> 0.0794 51 H15 0.6391 6.7449 3.7604 H 1 <0> 0.1031 52 H16 2.2247 6.7509 4.5692 H 1 <0> 0.1028 53 H17 0.8328 8.9320 5.3230 H 1 <0> 0.4019 54 H18 2.3254 11.1185 4.3393 H 1 <0> 0.0833 55 H19 0.7398 11.1125 3.5304 H 1 <0> 0.0794 56 H20 -0.3869 11.1167 5.7393 H 1 <0> 0.0966 57 H21 1.1987 11.1228 6.5481 H 1 <0> 0.1242 58 H22 -3.0191 13.8044 4.1379 H 1 <0> 0.1242 59 H23 -2.3444 12.8698 5.4943 H 1 <0> 0.0966 60 H24 -1.4527 14.9584 6.4898 H 1 <0> 0.0794 61 H25 -2.1274 15.8930 5.1335 H 1 <0> 0.0833 62 H26 -4.2118 14.3858 6.2998 H 1 <0> 0.4020 63 H27 -5.9391 16.2205 7.2553 H 1 <0> 0.1028 64 H28 -5.2645 15.2859 8.6116 H 1 <0> 0.1032 65 H29 -4.3727 17.3745 9.6072 H 1 <0> 0.0787 66 H30 -5.0474 18.3091 8.2509 H 1 <0> 0.0799 67 H31 -7.1318 16.8019 9.4171 H 1 <0> 0.3987 68 H32 -7.3263 21.0463 10.1933 H 1 <0> 0.0709 69 H33 -8.8658 21.8210 10.6383 H 1 <0> 0.0678 70 H34 -7.8373 21.0969 11.8976 H 1 <0> 0.0568 71 H35 -9.7379 18.5001 9.0828 H 1 <0> 0.0547 72 H36 -9.8601 20.2608 8.8525 H 1 <0> 0.0772 73 H37 -8.2947 19.4416 8.6369 H 1 <0> 0.0562 74 H38 -10.7231 18.7305 11.3673 H 1 <0> 0.0543 75 H39 -9.9817 19.8362 12.5488 H 1 <0> 0.0484 76 H40 -11.8885 20.8118 11.4915 H 1 <0> 0.3820 77 H41 -8.9207 17.0810 10.1115 H 1 <0> 0.3746 78 H42 2.5214 2.7222 3.7528 H 1 <0> 0.3757 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 42 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 47 1 15 6 7 1 16 6 8 1 17 6 38 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 48 1 22 11 12 1 23 11 49 1 24 11 50 1 25 12 13 1 26 12 51 1 27 12 52 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 53 1 32 16 17 1 33 16 54 1 34 16 55 1 35 17 18 1 36 17 56 1 37 17 57 1 38 18 19 1 39 19 20 1 40 20 21 1 41 20 58 1 42 20 59 1 43 21 22 1 44 21 60 1 45 21 61 1 46 22 23 am 47 22 62 1 48 23 24 2 49 23 25 1 50 25 26 1 51 25 63 1 52 25 64 1 53 26 27 1 54 26 65 1 55 26 66 1 56 27 28 am 57 27 67 1 58 28 29 2 59 28 30 1 60 30 31 1 61 30 32 1 62 30 37 1 63 32 33 1 64 32 34 1 65 32 35 1 66 33 68 1 67 33 69 1 68 33 70 1 69 34 71 1 70 34 72 1 71 34 73 1 72 35 36 1 73 35 74 1 74 35 75 1 75 36 76 1 76 37 77 1 77 38 78 1 @MOLECULE ZINC03869967 33 35 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one @ATOM 1 C1 -0.0164 1.3597 0.0095 C.2 1 <0> 0.2501 2 N1 1.2047 1.8120 0.0003 N.2 1 <0> -0.4316 3 C2 2.0649 0.7674 -0.0135 C.2 1 <0> -0.1158 4 C3 1.3053 -0.3962 -0.0125 C.2 1 <0> 0.2758 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4307 6 C4 -1.1676 -0.8861 0.0084 C.3 1 <0> 0.3078 7 H1 -0.9648 -1.7798 0.5985 H 1 <0> 0.1221 8 C5 -1.5580 -1.2722 -1.4355 C.3 1 <0> 0.0765 9 H2 -1.1622 -2.2559 -1.6880 H 1 <0> 0.0948 10 C6 -3.1044 -1.2973 -1.4105 C.3 1 <0> 0.0457 11 H3 -3.4726 -2.2942 -1.6527 H 1 <0> 0.0900 12 C7 -3.4628 -0.9270 0.0458 C.3 1 <0> 0.0503 13 H4 -3.6131 -1.8280 0.6404 H 1 <0> 0.0949 14 O1 -2.3198 -0.1894 0.5309 O.3 1 <0> -0.3445 15 C8 -4.7166 -0.0508 0.0820 C.3 1 <0> 0.0787 16 O2 -5.0538 0.2423 1.4393 O.3 1 <0> -0.5628 17 O3 -3.6400 -0.3328 -2.3187 O.3 1 <0> -0.5394 18 O4 -1.0886 -0.2896 -2.3608 O.3 1 <0> -0.5273 19 N3 1.9486 -1.6071 -0.0251 N.2 1 <0> -0.5636 20 H5 5.0568 -0.6912 -0.0496 H 1 <0> 0.4328 21 C9 3.3058 -1.6676 -0.0383 C.2 1 <0> 0.5895 22 N4 4.0619 -0.5909 -0.0397 N.am 1 <0> -0.6180 23 C10 3.5254 0.6393 -0.0281 C.2 1 <0> 0.5873 24 O5 4.2383 1.6306 -0.0292 O.2 1 <0> -0.4977 25 N5 3.9099 -2.8963 -0.0506 N.pl3 1 <0> -0.7471 26 H6 -0.9070 1.9706 0.0213 H 1 <0> 0.2201 27 H7 -4.5257 0.8789 -0.4539 H 1 <0> 0.0693 28 H8 -5.5434 -0.5800 -0.3917 H 1 <0> 0.0644 29 H9 -5.8408 0.7955 1.5384 H 1 <0> 0.3869 30 H10 -4.6046 -0.2675 -2.2994 H 1 <0> 0.3837 31 H11 -1.3063 -0.4821 -3.2831 H 1 <0> 0.3891 32 H12 4.4720 -2.9831 -0.8731 H 1 <0> 0.3736 33 H13 3.3700 -3.7022 -0.0496 H 1 <0> 0.3950 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 21 2 29 20 22 1 30 21 22 1 31 21 25 1 32 22 23 am 33 23 24 2 34 25 33 1 35 25 32 1 @MOLECULE ZINC12484958 49 49 0 0 0 SMALL USER_CHARGES (2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 -5.2565 5.0221 2.7964 C.3 1 <0> -0.1521 2 C2 -6.6832 5.2840 2.3879 C.2 1 <0> -0.1012 3 C3 -6.9090 5.7397 1.1674 C.2 1 <0> -0.0853 4 C4 -8.2769 6.0557 0.6362 C.3 1 <0> -0.0162 5 C5 -9.3451 5.3821 1.5028 C.3 1 <0> -0.1090 6 C6 -9.0593 5.7183 2.9715 C.3 1 <0> -0.1202 7 C7 -7.7678 5.0124 3.3895 C.3 1 <0> -0.0803 8 C8 -8.4883 7.5710 0.6487 C.3 1 <0> -0.1360 9 C9 -8.3945 5.5419 -0.8002 C.3 1 <0> -0.1537 10 C10 -5.7958 5.9469 0.3141 C.2 1 <0> -0.1280 11 C11 -5.0118 4.8976 -0.0466 C.2 1 <0> -0.0903 12 C12 -5.3902 3.5869 0.2951 C.2 1 <0> -0.1385 13 C13 -4.5602 2.8126 1.0515 C.2 1 <0> -0.0745 14 C14 -3.2997 3.2983 1.4306 C.2 1 <0> -0.1837 15 C15 -2.4536 2.5090 2.1557 C.2 1 <0> -0.0046 16 C16 -2.8706 1.2386 2.5803 C.2 1 <0> -0.0994 17 C17 -2.2798 0.1208 2.0688 C.2 1 <0> -0.1607 18 C18 -1.1894 0.2421 1.1837 C.2 1 <0> 0.4669 19 O1 -0.8384 1.3421 0.7973 O.co2 1 <0> -0.6231 20 C19 -3.9712 1.1091 3.6015 C.3 1 <0> -0.1082 21 C20 -6.7127 3.0378 -0.1745 C.3 1 <0> -0.1043 22 H1 -4.8413 5.9167 3.2605 H 1 <0> 0.0517 23 H2 -5.2279 4.1970 3.5081 H 1 <0> 0.0549 24 H3 -4.6682 4.7631 1.9161 H 1 <0> 0.1096 25 H4 -9.3093 4.3020 1.3608 H 1 <0> 0.0640 26 H5 -10.3315 5.7551 1.2271 H 1 <0> 0.0605 27 H6 -9.8841 5.3712 3.5938 H 1 <0> 0.0601 28 H7 -8.9404 6.7959 3.0840 H 1 <0> 0.0642 29 H8 -7.9454 3.9385 3.4474 H 1 <0> 0.0710 30 H9 -7.4562 5.3784 4.3677 H 1 <0> 0.0668 31 H10 -7.7951 8.0404 -0.0493 H 1 <0> 0.0535 32 H11 -9.5122 7.7975 0.3515 H 1 <0> 0.0517 33 H12 -8.3081 7.9547 1.6529 H 1 <0> 0.0543 34 H13 -8.2421 4.4627 -0.8136 H 1 <0> 0.0721 35 H14 -9.3861 5.7736 -1.1889 H 1 <0> 0.0479 36 H15 -7.6391 6.0233 -1.4212 H 1 <0> 0.0563 37 H16 -5.5711 6.9389 -0.0491 H 1 <0> 0.1080 38 H17 -4.0979 5.0701 -0.5957 H 1 <0> 0.1124 39 H18 -4.8732 1.8257 1.3586 H 1 <0> 0.1083 40 H19 -2.9986 4.2965 1.1488 H 1 <0> 0.1087 41 H20 -1.4635 2.8628 2.4025 H 1 <0> 0.1203 42 H21 -2.6502 -0.8572 2.3385 H 1 <0> 0.1051 43 H22 -3.5365 1.0580 4.5997 H 1 <0> 0.0648 44 H23 -4.6310 1.9743 3.5363 H 1 <0> 0.0643 45 H24 -4.5423 0.2013 3.4069 H 1 <0> 0.0608 46 H25 -7.4917 3.3069 0.5389 H 1 <0> 0.0645 47 H26 -6.9540 3.4571 -1.1513 H 1 <0> 0.0616 48 H27 -6.6491 1.9524 -0.2507 H 1 <0> 0.0543 49 O2 -0.5341 -0.8618 0.7643 O.co2 1 <0> -0.7693 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 49 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 @MOLECULE ZINC03869968 33 35 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one @ATOM 1 C1 -3.0711 0.5590 1.4640 C.2 1 <0> 0.2073 2 N1 -3.5946 -0.4828 2.0442 N.2 1 <0> -0.4164 3 C2 -2.6241 -1.1592 2.7014 C.2 1 <0> -0.1216 4 C3 -1.4309 -0.4771 2.4967 C.2 1 <0> 0.2816 5 N2 -1.7311 0.5961 1.7155 N.pl3 1 <0> -0.4606 6 C4 -0.7879 1.6099 1.2371 C.3 1 <0> 0.2992 7 H1 -0.0945 1.8887 2.0306 H 1 <0> 0.1533 8 C5 -0.0146 1.0868 0.0064 C.3 1 <0> 0.0894 9 H2 -0.0005 -0.0030 -0.0010 H 1 <0> 0.0884 10 C6 -0.8145 1.6261 -1.2006 C.3 1 <0> 0.0461 11 H3 -1.1939 0.8028 -1.8059 H 1 <0> 0.0892 12 C7 -1.9797 2.4111 -0.5582 C.3 1 <0> 0.0258 13 H4 -2.8646 1.7797 -0.4792 H 1 <0> 0.0953 14 O1 -1.5010 2.7726 0.7556 O.3 1 <0> -0.3216 15 C8 -2.2926 3.6649 -1.3773 C.3 1 <0> 0.0811 16 O2 -3.4447 4.3131 -0.8345 O.3 1 <0> -0.5643 17 O3 -0.0017 2.4949 -1.9921 O.3 1 <0> -0.5392 18 O4 1.3176 1.6036 -0.0047 O.3 1 <0> -0.5302 19 N3 -0.2829 -0.9656 3.0656 N.2 1 <0> -0.5613 20 H5 -1.3861 -3.6006 4.5955 H 1 <0> 0.4343 21 C9 -0.3119 -2.0975 3.8165 C.2 1 <0> 0.5958 22 N4 -1.4196 -2.7732 4.0349 N.am 1 <0> -0.6182 23 C10 -2.5936 -2.3747 3.5208 C.2 1 <0> 0.5885 24 O5 -3.6146 -3.0106 3.7314 O.2 1 <0> -0.4943 25 N5 0.8562 -2.5524 4.3671 N.pl3 1 <0> -0.7461 26 H6 -3.6146 1.2823 0.8743 H 1 <0> 0.2243 27 H7 -1.4417 4.3451 -1.3400 H 1 <0> 0.0706 28 H8 -2.4878 3.3836 -2.4121 H 1 <0> 0.0640 29 H9 -3.7017 5.1177 -1.3053 H 1 <0> 0.3878 30 H10 -0.4543 2.8622 -2.7637 H 1 <0> 0.3844 31 H11 1.8391 1.3304 -0.7718 H 1 <0> 0.3944 32 H12 0.7674 -2.5784 5.3628 H 1 <0> 0.3756 33 H13 1.6834 -2.0684 4.2182 H 1 <0> 0.3974 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 21 2 29 20 22 1 30 21 22 1 31 21 25 1 32 22 23 am 33 23 24 2 34 25 33 1 35 25 32 1 @MOLECULE ZINC01687154 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1250 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1185 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1227 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> 0.0735 6 O1 -2.8286 -4.0219 0.0075 O.3 1 <0> -0.5770 7 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0550 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0540 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0540 10 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0625 11 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0625 12 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0636 13 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0636 14 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0692 15 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0692 16 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0450 17 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0450 18 H12 -3.7065 -4.4272 0.0137 H 1 <0> 0.3806 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 1 15 5 16 1 16 5 17 1 17 6 18 1 @MOLECULE ZINC03869969 33 35 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one @ATOM 1 C1 -1.7282 4.8385 1.2346 C.2 1 <0> 0.2274 2 N1 -2.2026 5.6538 2.1324 N.2 1 <0> -0.4232 3 C2 -3.0513 4.9780 2.9414 C.2 1 <0> -0.1217 4 C3 -3.0929 3.6631 2.4940 C.2 1 <0> 0.2851 5 N2 -2.2526 3.5940 1.4257 N.pl3 1 <0> -0.4468 6 C4 -1.9680 2.4018 0.6233 C.3 1 <0> 0.3132 7 H1 -2.8551 1.7723 0.5526 H 1 <0> 0.1237 8 C5 -0.7881 1.6100 1.2374 C.3 1 <0> 0.0756 9 H2 -0.1562 2.2659 1.8363 H 1 <0> 0.0945 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0469 11 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0955 12 C7 -0.8112 1.6230 -1.2004 C.3 1 <0> 0.0520 13 H4 -1.5197 0.8725 -1.5509 H 1 <0> 0.0982 14 O1 -1.5130 2.7793 -0.6943 O.3 1 <0> -0.3432 15 C8 0.1389 2.0258 -2.3300 C.3 1 <0> 0.0785 16 O2 -0.6213 2.4092 -3.4778 O.3 1 <0> -0.5632 17 O3 1.3192 1.6034 -0.0019 O.3 1 <0> -0.5486 18 O4 -1.2712 0.5209 2.0263 O.3 1 <0> -0.5379 19 N3 -3.8961 2.7656 3.1495 N.2 1 <0> -0.5534 20 H5 -5.2098 4.6300 5.4515 H 1 <0> 0.4335 21 C9 -4.6454 3.1580 4.2128 C.2 1 <0> 0.5911 22 N4 -4.6389 4.3934 4.6652 N.am 1 <0> -0.6182 23 C10 -3.8819 5.3427 4.0932 C.2 1 <0> 0.5886 24 O5 -3.8852 6.4857 4.5226 O.2 1 <0> -0.4964 25 N5 -5.4377 2.2322 4.8374 N.pl3 1 <0> -0.7459 26 H6 -1.0272 5.1066 0.4580 H 1 <0> 0.2246 27 H7 0.7545 2.8645 -2.0052 H 1 <0> 0.0695 28 H8 0.7798 1.1815 -2.5841 H 1 <0> 0.0657 29 H9 -0.0825 2.6776 -4.2346 H 1 <0> 0.3874 30 H10 1.8419 1.3296 -0.7680 H 1 <0> 0.3860 31 H11 -0.5738 -0.0455 2.3840 H 1 <0> 0.3909 32 H12 -5.1622 2.1497 5.7951 H 1 <0> 0.3740 33 H13 -5.4563 1.3161 4.5192 H 1 <0> 0.3967 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 21 2 29 20 22 1 30 21 22 1 31 21 25 1 32 22 23 am 33 23 24 2 34 25 33 1 35 25 32 1 @MOLECULE ZINC03869970 33 35 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one @ATOM 1 C1 1.7916 -1.0019 -0.9633 C.2 1 <0> 0.2026 2 N1 2.3225 -2.0602 -1.5056 N.2 1 <0> -0.4194 3 C2 3.0615 -1.6871 -2.5761 C.2 1 <0> -0.1281 4 C3 2.9634 -0.3054 -2.6873 C.2 1 <0> 0.3041 5 N2 2.1667 0.1067 -1.6638 N.pl3 1 <0> -0.4489 6 C4 1.7778 1.4885 -1.3714 C.3 1 <0> 0.3044 7 H1 2.6172 2.1634 -1.5388 H 1 <0> 0.1509 8 C5 0.5718 1.9037 -2.2430 C.3 1 <0> 0.0809 9 H2 0.6327 2.9610 -2.5006 H 1 <0> 0.1061 10 C6 -0.6537 1.6326 -1.3419 C.3 1 <0> 0.0467 11 H3 -1.3066 0.8889 -1.7986 H 1 <0> 0.0929 12 C7 -0.0431 1.0858 -0.0324 C.3 1 <0> 0.0258 13 H4 -0.0330 -0.0041 -0.0446 H 1 <0> 0.0977 14 O1 1.3059 1.6009 -0.0110 O.3 1 <0> -0.3248 15 C8 -0.8276 1.5966 1.1778 C.3 1 <0> 0.0786 16 O2 -0.2950 1.0165 2.3701 O.3 1 <0> -0.5626 17 O3 -1.3698 2.8439 -1.0929 O.3 1 <0> -0.5487 18 O4 0.5102 1.1042 -3.4258 O.3 1 <0> -0.5349 19 N3 3.6244 0.3253 -3.7098 N.2 1 <0> -0.5534 20 H5 5.0197 -2.1776 -5.2230 H 1 <0> 0.4322 21 C9 4.3547 -0.3900 -4.6048 C.2 1 <0> 0.5896 22 N4 4.4697 -1.6990 -4.5385 N.am 1 <0> -0.6188 23 C10 3.8640 -2.4052 -3.5711 C.2 1 <0> 0.5881 24 O5 3.9790 -3.6198 -3.5207 O.2 1 <0> -0.5000 25 N5 4.9956 0.2769 -5.6143 N.pl3 1 <0> -0.7469 26 H6 1.1525 -1.0020 -0.0927 H 1 <0> 0.2194 27 H7 -0.7440 2.6820 1.2331 H 1 <0> 0.0695 28 H8 -1.8763 1.3177 1.0751 H 1 <0> 0.0652 29 H9 -0.7452 1.2964 3.1788 H 1 <0> 0.3880 30 H10 -2.1143 2.7427 -0.4842 H 1 <0> 0.3853 31 H11 -0.2289 1.3225 -4.0100 H 1 <0> 0.3896 32 H12 5.9799 0.1124 -5.5501 H 1 <0> 0.3732 33 H13 4.9231 1.2419 -5.6806 H 1 <0> 0.3955 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 27 1 24 15 28 1 25 16 29 1 26 17 30 1 27 18 31 1 28 19 21 2 29 20 22 1 30 21 22 1 31 21 25 1 32 22 23 am 33 23 24 2 34 25 33 1 35 25 32 1 @MOLECULE ZINC04557291 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4146 0.7787 1.1576 C.3 1 <0> -0.2086 2 C2 -0.0215 -0.0078 -0.0516 C.2 1 <0> 0.3654 3 O1 0.6608 -0.0113 -1.0479 O.2 1 <0> -0.4550 4 C3 -1.3060 -0.7878 -0.0176 C.3 1 <0> -0.1424 5 H1 -2.0685 -0.2750 0.5544 H 1 <0> 0.0975 6 C4 -1.7970 -1.0887 -1.4577 C.3 1 <0> -0.1215 7 C5 -2.1100 -2.6136 -1.5032 C.3 1 <0> -0.1153 8 C6 -2.2534 -2.9505 -0.0096 C.3 1 <0> -0.0724 9 H2 -3.1856 -2.4690 0.3510 H 1 <0> 0.0693 10 C7 -1.0493 -2.1891 0.5839 C.3 1 <0> -0.0374 11 C8 -1.0726 -2.2512 2.0866 C.3 1 <0> -0.1063 12 C9 -1.3459 -3.6716 2.5962 C.3 1 <0> -0.1061 13 C10 -1.2988 -4.7124 1.4935 C.3 1 <0> -0.0751 14 H3 -0.2846 -4.7653 1.0845 H 1 <0> 0.0789 15 C11 -2.2868 -4.3963 0.3718 C.3 1 <0> -0.0684 16 H4 -3.3062 -4.6079 0.7490 H 1 <0> 0.0682 17 C12 -2.0305 -5.3417 -0.8007 C.3 1 <0> -0.1097 18 C13 -2.2465 -6.7834 -0.3207 C.3 1 <0> -0.1141 19 C14 -2.6449 -6.7857 1.1510 C.3 1 <0> -0.0700 20 H5 -3.5844 -6.2227 1.2596 H 1 <0> 0.0707 21 C15 -1.5795 -6.1250 2.0215 C.3 1 <0> -0.0474 22 C16 -2.0677 -6.0709 3.4674 C.3 1 <0> -0.1044 23 C17 -2.3851 -7.4773 3.9762 C.3 1 <0> -0.1530 24 C18 -3.4234 -8.1508 3.0810 C.3 1 <0> 0.1062 25 H6 -4.3531 -7.5797 3.1131 H 1 <0> 0.0507 26 C19 -2.9181 -8.2092 1.6372 C.3 1 <0> -0.1088 27 O2 -3.6701 -9.4781 3.5512 O.3 1 <0> -0.5700 28 C20 -0.2674 -6.9145 1.9572 C.3 1 <0> -0.1457 29 C21 0.2935 -2.6577 0.0249 C.3 1 <0> -0.1551 30 H7 1.3620 1.2745 0.9462 H 1 <0> 0.0805 31 H8 -0.3414 1.5266 1.3967 H 1 <0> 0.0913 32 H9 0.5387 0.1039 2.0046 H 1 <0> 0.0919 33 H10 -2.7003 -0.5194 -1.6704 H 1 <0> 0.0659 34 H11 -1.0173 -0.8482 -2.1781 H 1 <0> 0.0807 35 H12 -3.0576 -2.7849 -2.0193 H 1 <0> 0.0637 36 H13 -1.3134 -3.1711 -1.9759 H 1 <0> 0.0747 37 H14 -0.1112 -1.8999 2.4874 H 1 <0> 0.0599 38 H15 -1.8509 -1.5739 2.4697 H 1 <0> 0.0633 39 H16 -0.6054 -3.9229 3.3662 H 1 <0> 0.0624 40 H17 -2.3354 -3.6911 3.0723 H 1 <0> 0.0623 41 H18 -2.7284 -5.1211 -1.6079 H 1 <0> 0.0641 42 H19 -1.0077 -5.2250 -1.1538 H 1 <0> 0.0630 43 H20 -3.0531 -7.2319 -0.9105 H 1 <0> 0.0599 44 H21 -1.3401 -7.3623 -0.4771 H 1 <0> 0.0647 45 H22 -1.2938 -5.6288 4.0980 H 1 <0> 0.0686 46 H23 -2.9696 -5.4583 3.5250 H 1 <0> 0.0639 47 H24 -1.4822 -8.0821 4.0176 H 1 <0> 0.0722 48 H25 -2.7916 -7.4005 4.9916 H 1 <0> 0.0585 49 H26 -3.6977 -8.6537 1.0092 H 1 <0> 0.0647 50 H27 -2.0275 -8.8236 1.5747 H 1 <0> 0.0730 51 H28 -4.0058 -9.5184 4.4572 H 1 <0> 0.3771 52 H29 0.4840 -6.4213 2.5739 H 1 <0> 0.0533 53 H30 -0.4337 -7.9264 2.3269 H 1 <0> 0.0581 54 H31 0.0807 -6.9574 0.9252 H 1 <0> 0.0567 55 H32 1.0900 -2.0223 0.4122 H 1 <0> 0.0507 56 H33 0.4726 -3.6896 0.3270 H 1 <0> 0.0682 57 H34 0.2757 -2.5956 -1.0632 H 1 <0> 0.0667 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC01687155 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0994 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1479 4 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0779 5 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5743 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0615 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0521 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 9 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0765 10 H5 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0566 11 H6 -1.4185 -1.6235 0.0069 H 1 <0> 0.0563 12 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0622 13 H8 0.6556 -1.5845 -1.3079 H 1 <0> 0.0447 14 H9 0.2444 -0.0644 -2.1377 H 1 <0> 0.0453 15 H10 2.6067 -0.3808 -1.9788 H 1 <0> 0.3797 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 9 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE ZINC00388596 18 17 0 0 0 SMALL USER_CHARGES 2,2-dimethylbutanedioic acid @ATOM 1 C1 -0.7584 2.0096 -1.2292 C.3 1 <0> -0.1226 2 C2 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0881 3 C3 -0.7345 1.9962 1.2691 C.3 1 <0> -0.1225 4 C4 1.4170 2.0324 -0.0006 C.3 1 <0> -0.1264 5 C5 1.3966 3.5392 0.0077 C.2 1 <0> 0.4655 6 O1 0.3422 4.1290 0.0210 O.co2 1 <0> -0.6347 7 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4723 8 O2 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6524 9 H1 -1.7809 1.6323 -1.2215 H 1 <0> 0.0381 10 H2 -0.7731 3.0995 -1.2232 H 1 <0> 0.0795 11 H3 -0.2482 1.6581 -2.1260 H 1 <0> 0.0232 12 H4 -0.2073 1.6351 2.1522 H 1 <0> 0.0233 13 H5 -0.7493 3.0861 1.2751 H 1 <0> 0.0795 14 H6 -1.7571 1.6189 1.2768 H 1 <0> 0.0381 15 H7 1.9442 1.6713 0.8825 H 1 <0> 0.0561 16 H8 1.9272 1.6808 -0.8974 H 1 <0> 0.0561 17 O3 2.5498 4.2261 0.0004 O.co2 1 <0> -0.7971 18 O4 -1.1511 -0.6910 0.0093 O.co2 1 <0> -0.7879 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 2 15 5 17 1 16 7 8 2 17 7 18 1 @MOLECULE ZINC29786474 12 11 0 0 0 SMALL USER_CHARGES ethylphosphonic acid @ATOM 1 C1 -2.3422 1.7692 1.4612 C.3 1 <0> -0.1236 2 C2 -0.8730 2.1937 1.5107 C.3 1 <0> -0.7395 3 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.2782 4 O1 -0.7356 2.0960 -1.1881 O.2 1 <0> -1.0904 5 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -1.1184 6 O3 1.4907 2.1630 -0.0006 O.3 1 <0> -0.9401 7 H1 -2.8570 2.1240 2.3662 H 1 <0> 0.0330 8 H2 -2.4054 0.6722 1.4096 H 1 <0> 0.0636 9 H3 -2.8204 2.2062 0.5722 H 1 <0> 0.0641 10 H4 -0.8098 3.2907 1.5623 H 1 <0> 0.0635 11 H5 -0.3948 1.7567 2.3997 H 1 <0> 0.0660 12 H6 2.1636 1.9109 -0.8335 H 1 <0> 0.4436 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 3 6 1 11 6 12 1 @MOLECULE ZINC03861280 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1515 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0592 3 H1 -1.7516 1.2024 1.2745 H 1 <0> 0.0766 4 C3 0.0114 1.0722 2.5072 C.3 1 <0> 0.0890 5 H2 1.0457 1.4150 2.4796 H 1 <0> 0.0790 6 C4 -0.6760 1.6197 3.7618 C.3 1 <0> 0.1244 7 H3 -1.6952 1.2369 3.8156 H 1 <0> 0.0849 8 C5 -0.7063 3.1494 3.6877 C.3 1 <0> 0.0577 9 H4 -1.2428 3.5453 4.5500 H 1 <0> 0.0821 10 C6 -1.4189 3.5762 2.4017 C.3 1 <0> 0.2271 11 H5 -1.4060 4.6632 2.3226 H 1 <0> 0.1076 12 O1 -0.7472 3.0081 1.2755 O.3 1 <0> -0.3808 13 O2 -2.7716 3.1165 2.4314 O.3 1 <0> -0.5738 14 O3 0.6307 3.6538 3.6828 O.3 1 <0> -0.5345 15 O4 0.0503 1.2099 4.9223 O.3 1 <0> -0.5437 16 O5 -0.0190 -0.3563 2.5309 O.3 1 <0> -0.5506 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0762 18 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0687 19 H8 -0.5399 1.4469 -0.8751 H 1 <0> 0.0723 20 H9 -3.2843 3.3518 1.6459 H 1 <0> 0.3921 21 H10 0.6871 4.6181 3.6372 H 1 <0> 0.3810 22 H11 -0.3299 1.5221 5.7548 H 1 <0> 0.3783 23 H12 0.3957 -0.7713 1.7622 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC04557292 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4367 0.7042 -1.2551 C.3 1 <0> -0.2197 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3608 3 O1 0.7305 -0.0268 0.9649 O.2 1 <0> -0.4330 4 C3 -1.3417 -0.6840 0.0576 C.3 1 <0> -0.1349 5 H1 -2.0740 -0.1333 -0.5326 H 1 <0> 0.0983 6 C4 -1.8190 -0.8283 1.5212 C.3 1 <0> -0.1114 7 C5 -1.4071 -2.2394 1.9810 C.3 1 <0> -0.1218 8 C6 -0.6515 -2.8828 0.7873 C.3 1 <0> -0.0723 9 H2 -0.8232 -3.9575 0.7273 H 1 <0> 0.0746 10 C7 -1.2337 -2.1397 -0.4330 C.3 1 <0> -0.0387 11 C8 -0.3923 -2.2726 -1.6795 C.3 1 <0> -0.1138 12 C9 1.0617 -1.8846 -1.4154 C.3 1 <0> -0.1720 13 C10 1.6146 -2.8020 -0.3175 C.3 1 <0> -0.0661 14 H3 1.4999 -3.8438 -0.6168 H 1 <0> 0.0635 15 C11 0.8316 -2.5546 0.9820 C.3 1 <0> -0.1393 16 H4 0.9341 -1.5061 1.2617 H 1 <0> 0.1473 17 C12 1.3905 -3.4193 2.1144 C.3 1 <0> -0.1087 18 C13 2.8612 -3.0732 2.3490 C.3 1 <0> -0.1132 19 C14 3.2940 -1.9864 1.3624 C.3 1 <0> -0.0769 20 H5 2.6908 -1.0921 1.5186 H 1 <0> 0.0882 21 C15 3.0982 -2.4851 -0.1093 C.3 1 <0> -0.0462 22 C16 3.5324 -1.4153 -1.1133 C.3 1 <0> -0.1069 23 C17 5.0130 -1.0907 -0.9065 C.3 1 <0> -0.1526 24 C18 5.2255 -0.5694 0.5164 C.3 1 <0> 0.1020 25 H6 4.6288 0.3303 0.6668 H 1 <0> 0.0503 26 C19 4.7698 -1.6533 1.5904 C.3 1 <0> -0.1049 27 O2 6.6076 -0.2626 0.7101 O.3 1 <0> -0.5701 28 C20 3.9260 -3.7537 -0.3244 C.3 1 <0> -0.1470 29 C21 -2.6359 -2.6766 -0.7270 C.3 1 <0> -0.1429 30 H7 1.4678 1.0402 -1.1449 H 1 <0> 0.0846 31 H8 0.3660 0.0200 -2.1007 H 1 <0> 0.1032 32 H9 -0.2092 1.5648 -1.4291 H 1 <0> 0.0885 33 H10 -1.3379 -0.0765 2.1468 H 1 <0> 0.0706 34 H11 -2.9024 -0.7201 1.5731 H 1 <0> 0.0686 35 H12 -0.7503 -2.1738 2.8484 H 1 <0> 0.0699 36 H13 -2.2922 -2.8271 2.2245 H 1 <0> 0.0604 37 H14 -0.4285 -3.3055 -2.0255 H 1 <0> 0.0685 38 H15 -0.7992 -1.6236 -2.4550 H 1 <0> 0.0646 39 H16 1.6463 -2.0092 -2.3269 H 1 <0> 0.0729 40 H17 1.1108 -0.8468 -1.0860 H 1 <0> 0.1039 41 H18 0.8240 -3.2327 3.0268 H 1 <0> 0.0598 42 H19 1.3043 -4.4716 1.8436 H 1 <0> 0.0522 43 H20 2.9909 -2.7105 3.3687 H 1 <0> 0.0597 44 H21 3.4722 -3.9634 2.1997 H 1 <0> 0.0615 45 H22 3.3799 -1.7855 -2.1271 H 1 <0> 0.0682 46 H23 2.9385 -0.5138 -0.9629 H 1 <0> 0.0656 47 H24 5.6071 -1.9923 -1.0558 H 1 <0> 0.0727 48 H25 5.3216 -0.3290 -1.6225 H 1 <0> 0.0618 49 H26 4.9067 -1.2899 2.6089 H 1 <0> 0.0681 50 H27 5.3716 -2.5497 1.4411 H 1 <0> 0.0658 51 H28 6.9496 0.4103 0.1058 H 1 <0> 0.3757 52 H29 3.7719 -4.1205 -1.3392 H 1 <0> 0.0505 53 H30 4.9820 -3.5280 -0.1761 H 1 <0> 0.0589 54 H31 3.6139 -4.5165 0.3890 H 1 <0> 0.0568 55 H32 -3.0952 -2.0806 -1.5156 H 1 <0> 0.0564 56 H33 -2.5669 -3.7154 -1.0500 H 1 <0> 0.0583 57 H34 -3.2445 -2.6164 0.1753 H 1 <0> 0.0601 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC62237525 59 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.4413 0.0500 -0.7007 C.3 1 <0> -0.1502 2 C2 3.2658 -1.4615 -0.8609 C.3 1 <0> -0.0917 3 H1 2.2571 -1.7441 -0.5598 H 1 <0> 0.0668 4 C3 3.4885 -1.8484 -2.3243 C.3 1 <0> -0.1147 5 C4 2.3948 -1.2199 -3.1901 C.3 1 <0> -0.1213 6 C5 2.6175 -1.6069 -4.6535 C.3 1 <0> -0.1134 7 C6 1.5238 -0.9784 -5.5194 C.3 1 <0> -0.0878 8 H2 0.5454 -1.2694 -5.1369 H 1 <0> 0.0599 9 C7 1.6543 0.5455 -5.4793 C.3 1 <0> -0.1445 10 C8 1.6727 -1.4653 -6.9622 C.3 1 <0> -0.1057 11 C9 0.5077 -0.9370 -7.8016 C.3 1 <0> -0.0989 12 C10 0.6567 -1.4239 -9.2444 C.3 1 <0> -0.0655 13 C11 -0.4908 -0.9035 -10.0711 C.2 1 <0> -0.1200 14 C12 -0.4236 0.3113 -10.6143 C.2 1 <0> -0.2145 15 C13 0.6975 1.1996 -10.2883 C.2 1 <0> 0.5056 16 O1 1.5069 0.8736 -9.4302 O.co2 1 <0> -0.6741 17 O2 0.8233 2.2665 -10.8743 O.co2 1 <0> -0.7066 18 C14 -1.7145 -1.7572 -10.2835 C.3 1 <0> -0.1107 19 C15 4.2836 -2.1892 0.0196 C.3 1 <0> -0.1148 20 C16 3.9830 -1.9007 1.4918 C.3 1 <0> -0.1224 21 C17 5.0008 -2.6285 2.3723 C.3 1 <0> -0.1154 22 C18 4.7001 -2.3399 3.8445 C.3 1 <0> -0.0986 23 C19 3.3423 -2.9399 4.2148 C.3 1 <0> -0.1494 24 C20 5.7892 -2.9641 4.7193 C.3 1 <0> -0.1482 25 H3 4.4500 0.3326 -1.0018 H 1 <0> 0.0526 26 H4 2.7162 0.5685 -1.3280 H 1 <0> 0.0575 27 H5 3.2826 0.3257 0.3419 H 1 <0> 0.0521 28 H6 4.4634 -1.4870 -2.6514 H 1 <0> 0.0600 29 H7 3.4514 -2.9333 -2.4229 H 1 <0> 0.0579 30 H8 1.4199 -1.5814 -2.8630 H 1 <0> 0.0565 31 H9 2.4319 -0.1350 -3.0915 H 1 <0> 0.0668 32 H10 3.5924 -1.2455 -4.9806 H 1 <0> 0.0597 33 H11 2.5804 -2.6918 -4.7522 H 1 <0> 0.0553 34 H12 2.6326 0.8365 -5.8618 H 1 <0> 0.0543 35 H13 0.8751 0.9933 -6.0961 H 1 <0> 0.0611 36 H14 1.5482 0.8923 -4.4514 H 1 <0> 0.0431 37 H15 2.6129 -1.0986 -7.3741 H 1 <0> 0.0641 38 H16 1.6687 -2.5551 -6.9801 H 1 <0> 0.0440 39 H17 -0.4325 -1.3037 -7.3896 H 1 <0> 0.0291 40 H18 0.5118 0.1528 -7.7836 H 1 <0> 0.0922 41 H19 1.5969 -1.0572 -9.6563 H 1 <0> 0.0964 42 H20 0.6526 -2.5137 -9.2623 H 1 <0> 0.0288 43 H21 -1.1944 0.6421 -11.2947 H 1 <0> 0.0889 44 H22 -2.4360 -1.5618 -9.4902 H 1 <0> 0.0582 45 H23 -2.1615 -1.5177 -11.2483 H 1 <0> 0.0529 46 H24 -1.4309 -2.8095 -10.2656 H 1 <0> 0.0528 47 H25 4.2187 -3.2622 -0.1609 H 1 <0> 0.0590 48 H26 5.2877 -1.8403 -0.2213 H 1 <0> 0.0599 49 H27 4.0479 -0.8277 1.6723 H 1 <0> 0.0629 50 H28 2.9788 -2.2496 1.7327 H 1 <0> 0.0622 51 H29 4.9359 -3.7015 2.1918 H 1 <0> 0.0600 52 H30 6.0049 -2.2795 2.1314 H 1 <0> 0.0599 53 H31 4.6775 -1.2622 4.0062 H 1 <0> 0.0678 54 H32 3.1281 -2.7343 5.2636 H 1 <0> 0.0509 55 H33 2.5664 -2.4952 3.5916 H 1 <0> 0.0574 56 H34 3.3649 -4.0176 4.0531 H 1 <0> 0.0529 57 H35 6.7566 -2.5367 4.4554 H 1 <0> 0.0531 58 H36 5.5750 -2.7585 5.7681 H 1 <0> 0.0523 59 H37 5.8118 -4.0418 4.5575 H 1 <0> 0.0532 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 2 33 13 18 1 34 14 15 1 35 14 43 1 36 15 16 2 37 15 17 1 38 18 44 1 39 18 45 1 40 18 46 1 41 19 20 1 42 19 47 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 24 1 52 22 53 1 53 23 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 24 59 1 @MOLECULE ZINC33820256 59 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7501 -0.7353 0.3876 C.3 1 <0> -0.1491 2 C2 2.8408 -2.2207 0.7431 C.3 1 <0> -0.0925 3 H1 1.8721 -2.6931 0.5800 H 1 <0> 0.0680 4 C3 3.2401 -2.3700 2.2125 C.3 1 <0> -0.1145 5 C4 2.1297 -1.8079 3.1024 C.3 1 <0> -0.1212 6 C5 2.5291 -1.9572 4.5718 C.3 1 <0> -0.1134 7 C6 1.4187 -1.3951 5.4618 C.3 1 <0> -0.0877 8 H2 1.2063 -0.3662 5.1715 H 1 <0> 0.0599 9 C7 0.1554 -2.2425 5.2975 C.3 1 <0> -0.1447 10 C8 1.8698 -1.4300 6.9233 C.3 1 <0> -0.1057 11 C9 0.8127 -0.7548 7.7995 C.3 1 <0> -0.0989 12 C10 1.2638 -0.7896 9.2611 C.3 1 <0> -0.0655 13 C11 0.2226 -0.1246 10.1241 C.2 1 <0> -0.1200 14 C12 -0.8209 -0.8243 10.5679 C.2 1 <0> -0.2144 15 C13 -1.0365 -2.1973 10.0982 C.2 1 <0> 0.5056 16 O1 -0.3291 -2.6594 9.2130 O.co2 1 <0> -0.6740 17 O2 -1.9238 -2.8805 10.5917 O.co2 1 <0> -0.7066 18 C14 0.3617 1.3319 10.4852 C.3 1 <0> -0.1107 19 C15 3.8918 -2.8936 -0.1420 C.3 1 <0> -0.1147 20 C16 3.4315 -2.8538 -1.6005 C.3 1 <0> -0.1226 21 C17 4.4825 -3.5267 -2.4856 C.3 1 <0> -0.1154 22 C18 4.0221 -3.4870 -3.9442 C.3 1 <0> -0.0988 23 C19 3.9619 -2.0342 -4.4205 C.3 1 <0> -0.1492 24 C20 5.0107 -4.2678 -4.8125 C.3 1 <0> -0.1482 25 H3 3.7187 -0.2629 0.5507 H 1 <0> 0.0515 26 H4 2.4655 -0.6289 -0.6592 H 1 <0> 0.0520 27 H5 2.0013 -0.2559 1.0182 H 1 <0> 0.0569 28 H6 3.3913 -3.4246 2.4425 H 1 <0> 0.0596 29 H7 4.1646 -1.8221 2.3952 H 1 <0> 0.0584 30 H8 1.9786 -0.7532 2.8724 H 1 <0> 0.0601 31 H9 1.2053 -2.3558 2.9197 H 1 <0> 0.0631 32 H10 2.6803 -3.0119 4.8019 H 1 <0> 0.0596 33 H11 3.4535 -1.4093 4.7546 H 1 <0> 0.0554 34 H12 0.3679 -3.2715 5.5878 H 1 <0> 0.0543 35 H13 -0.6356 -1.8421 5.9316 H 1 <0> 0.0611 36 H14 -0.1659 -2.2177 4.2563 H 1 <0> 0.0433 37 H15 1.9967 -2.4653 7.2398 H 1 <0> 0.0641 38 H16 2.8172 -0.9005 7.0239 H 1 <0> 0.0440 39 H17 0.6858 0.2805 7.4830 H 1 <0> 0.0291 40 H18 -0.1347 -1.2842 7.6989 H 1 <0> 0.0922 41 H19 1.3907 -1.8249 9.5776 H 1 <0> 0.0964 42 H20 2.2112 -0.2602 9.3617 H 1 <0> 0.0288 43 H21 -1.5079 -0.3808 11.2733 H 1 <0> 0.0889 44 H22 -0.1361 1.9422 9.7316 H 1 <0> 0.0582 45 H23 -0.0966 1.5104 11.4580 H 1 <0> 0.0529 46 H24 1.4182 1.5966 10.5272 H 1 <0> 0.0528 47 H25 4.8402 -2.3650 -0.0458 H 1 <0> 0.0593 48 H26 4.0202 -3.9300 0.1704 H 1 <0> 0.0597 49 H27 2.4831 -3.3824 -1.6968 H 1 <0> 0.0592 50 H28 3.3031 -1.8174 -1.9129 H 1 <0> 0.0660 51 H29 5.4309 -2.9981 -2.3894 H 1 <0> 0.0600 52 H30 4.6109 -4.5631 -2.1733 H 1 <0> 0.0600 53 H31 3.0328 -3.9373 -4.0253 H 1 <0> 0.0680 54 H32 3.6339 -2.0059 -5.4596 H 1 <0> 0.0509 55 H33 3.2576 -1.4780 -3.8019 H 1 <0> 0.0572 56 H34 4.9512 -1.5839 -4.3394 H 1 <0> 0.0528 57 H35 5.0536 -5.3028 -4.4731 H 1 <0> 0.0532 58 H36 4.6827 -4.2395 -5.8516 H 1 <0> 0.0523 59 H37 6.0000 -3.8175 -4.7313 H 1 <0> 0.0531 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 34 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 2 33 13 18 1 34 14 15 1 35 14 43 1 36 15 16 2 37 15 17 1 38 18 44 1 39 18 45 1 40 18 46 1 41 19 20 1 42 19 47 1 43 19 48 1 44 20 21 1 45 20 49 1 46 20 50 1 47 21 22 1 48 21 51 1 49 21 52 1 50 22 23 1 51 22 24 1 52 22 53 1 53 23 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 24 59 1 @MOLECULE ZINC09302201 49 49 0 0 0 SMALL USER_CHARGES 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 1.4772 4.1544 3.5301 C.3 1 <0> -0.1455 2 C2 0.2861 3.3154 3.1447 C.2 1 <0> -0.0906 3 C3 0.4645 2.3468 2.2624 C.2 1 <0> -0.0960 4 C4 -0.6344 1.4431 1.7841 C.3 1 <0> -0.0139 5 C5 -1.8267 1.5123 2.7404 C.3 1 <0> -0.1115 6 C6 -2.1717 2.9867 2.9834 C.3 1 <0> -0.1136 7 C7 -1.0345 3.6226 3.7886 C.3 1 <0> -0.0813 8 C8 -1.0788 1.8804 0.3869 C.3 1 <0> -0.1349 9 C9 -0.1171 0.0046 1.7217 C.3 1 <0> -0.1500 10 C10 1.7675 2.1505 1.7389 C.2 1 <0> -0.1103 11 C11 2.7958 1.8456 2.5728 C.2 1 <0> -0.1105 12 C12 2.5584 1.6738 3.9484 C.2 1 <0> -0.1475 13 C13 1.6295 0.7695 4.3725 C.2 1 <0> -0.0727 14 C14 1.3927 0.5982 5.7447 C.2 1 <0> -0.1829 15 C15 0.5387 -0.3773 6.1737 C.2 1 <0> -0.0082 16 C16 0.0048 -1.2950 5.2568 C.2 1 <0> -0.0995 17 C17 -1.3432 -1.3545 5.0580 C.2 1 <0> -0.1596 18 C18 -2.1934 -0.4412 5.7139 C.2 1 <0> 0.4705 19 O1 -1.7195 0.4636 6.3767 O.co2 1 <0> -0.6196 20 C19 0.9206 -2.2150 4.4914 C.3 1 <0> -0.1105 21 C20 3.3303 2.4890 4.9537 C.3 1 <0> -0.1135 22 H1 1.5204 5.0382 2.8936 H 1 <0> 0.0506 23 H2 2.3890 3.5707 3.4035 H 1 <0> 0.0990 24 H3 1.3839 4.4611 4.5718 H 1 <0> 0.0559 25 H4 -2.6826 1.0046 2.2958 H 1 <0> 0.0579 26 H5 -1.5659 1.0367 3.6859 H 1 <0> 0.0828 27 H6 -2.2798 3.4997 2.0278 H 1 <0> 0.0559 28 H7 -3.1019 3.0570 3.5472 H 1 <0> 0.0626 29 H8 -1.0418 3.2276 4.8045 H 1 <0> 0.0828 30 H9 -1.1778 4.7026 3.8220 H 1 <0> 0.0594 31 H10 -0.2168 1.8962 -0.2801 H 1 <0> 0.0486 32 H11 -1.8206 1.1788 0.0054 H 1 <0> 0.0523 33 H12 -1.5154 2.8777 0.4400 H 1 <0> 0.0543 34 H13 -0.1146 -0.4244 2.7238 H 1 <0> 0.0687 35 H14 -0.7651 -0.5869 1.0749 H 1 <0> 0.0511 36 H15 0.8970 0.0001 1.3221 H 1 <0> 0.0545 37 H16 1.9426 2.2433 0.6772 H 1 <0> 0.1075 38 H17 3.7955 1.7350 2.1794 H 1 <0> 0.1079 39 H18 1.0764 0.1853 3.6520 H 1 <0> 0.1251 40 H19 1.8859 1.2377 6.4618 H 1 <0> 0.1058 41 H20 0.2744 -0.4422 7.2188 H 1 <0> 0.1178 42 H21 -1.7593 -2.1014 4.3982 H 1 <0> 0.1016 43 H22 0.9980 -3.1682 5.0144 H 1 <0> 0.0634 44 H23 0.5174 -2.3804 3.4923 H 1 <0> 0.0614 45 H24 1.9089 -1.7618 4.4138 H 1 <0> 0.0647 46 H25 2.7574 3.3780 5.2174 H 1 <0> 0.0690 47 H26 3.5058 1.8913 5.8482 H 1 <0> 0.0591 48 H27 4.2860 2.7873 4.5227 H 1 <0> 0.0507 49 O2 -3.5335 -0.5698 5.6072 O.co2 1 <0> -0.7689 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 49 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 @MOLECULE ZINC18130229 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0524 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.3569 3 C2 0.0085 -0.7996 -1.0874 C.cat 1 <0> 0.3419 4 N2 0.0270 -2.0539 -0.7242 N.pl3 1 <0> -0.3885 5 C3 0.0336 -2.1400 0.6167 C.2 1 <0> 0.3912 6 C4 0.0238 -0.8307 1.1084 C.2 1 <0> -0.1477 7 C5 0.0341 -0.6233 2.4980 C.2 1 <0> 0.6010 8 O1 0.0228 0.5052 2.9610 O.2 1 <0> -0.4832 9 N3 0.0565 -1.7040 3.3097 N.am 1 <0> -0.6465 10 C6 0.0686 -2.9608 2.7807 C.2 1 <0> 0.6912 11 N4 0.0510 -3.1693 1.4852 N.2 1 <0> -0.5659 12 N5 0.0918 -4.0403 3.6289 N.pl3 1 <0> -0.7882 13 C7 0.0380 -3.1961 -1.6415 C.3 1 <0> 0.2906 14 H1 0.6469 -4.0032 -1.2340 H 1 <0> 0.1544 15 C8 -1.4023 -3.6890 -1.9040 C.3 1 <0> 0.0799 16 H2 -2.1184 -2.8856 -1.7308 H 1 <0> 0.0903 17 C9 -1.3944 -4.0949 -3.3948 C.3 1 <0> 0.0493 18 H3 -2.1065 -3.4923 -3.9586 H 1 <0> 0.0954 19 C10 0.0499 -3.7993 -3.8566 C.3 1 <0> 0.0512 20 H4 0.6610 -4.6994 -3.7907 H 1 <0> 0.1106 21 O2 0.5355 -2.7958 -2.9370 O.3 1 <0> -0.3478 22 C11 0.0513 -3.2594 -5.2882 C.3 1 <0> 0.0800 23 O3 1.3990 -3.1028 -5.7369 O.3 1 <0> -0.5648 24 O4 -1.6938 -5.4850 -3.5368 O.3 1 <0> -0.5361 25 O5 -1.7048 -4.8146 -1.0773 O.3 1 <0> -0.5244 26 H5 1.0048 1.8381 0.0023 H 1 <0> 0.1157 27 H6 -0.5450 1.8219 -0.8730 H 1 <0> 0.1204 28 H7 -0.5280 1.8123 0.9069 H 1 <0> 0.1236 29 H8 -0.0007 -0.4507 -2.1094 H 1 <0> 0.2707 30 H9 0.0993 -3.9026 4.5891 H 1 <0> 0.4298 31 H10 0.1006 -4.9406 3.2680 H 1 <0> 0.4420 32 H11 -0.4699 -3.9595 -5.9411 H 1 <0> 0.0749 33 H12 -0.4544 -2.2942 -5.3130 H 1 <0> 0.0624 34 H13 1.4762 -2.7633 -6.6390 H 1 <0> 0.3936 35 H14 -1.7021 -5.7939 -4.4531 H 1 <0> 0.3964 36 H15 -2.5976 -5.1650 -1.2013 H 1 <0> 0.4023 37 H16 0.0643 -1.5850 4.2723 H 1 <0> 0.4387 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 29 1 9 4 5 1 10 4 13 1 11 5 11 1 12 5 6 2 13 6 7 1 14 7 8 2 15 7 9 am 16 9 10 1 17 9 37 1 18 10 11 2 19 10 12 1 20 12 30 1 21 12 31 1 22 13 14 1 23 13 21 1 24 13 15 1 25 15 16 1 26 15 17 1 27 15 25 1 28 17 18 1 29 17 19 1 30 17 24 1 31 19 20 1 32 19 21 1 33 19 22 1 34 22 23 1 35 22 32 1 36 22 33 1 37 23 34 1 38 24 35 1 39 25 36 1 @MOLECULE ZINC05450947 38 39 0 0 0 SMALL USER_CHARGES (2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid @ATOM 1 C1 1.7314 2.2725 -0.0023 C.3 1 <0> -0.1210 2 S1 -0.0225 1.8097 0.0120 S.3 1 <0> -0.2735 3 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0743 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0921 5 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> 0.1095 6 H1 -0.8263 -2.4142 -0.8449 H 1 <0> 0.0891 7 C5 -2.8221 -2.5844 -0.1087 C.2 1 <0> 0.4602 8 O1 -3.2770 -3.2900 0.7602 O.co2 1 <0> -0.6277 9 N1 -0.8103 -2.5505 1.2480 N.am 1 <0> -0.7067 10 C6 -0.2268 -3.7649 1.2837 C.2 1 <0> 0.5144 11 O2 -0.2003 -4.4545 0.2863 O.2 1 <0> -0.5338 12 C7 0.3926 -4.2659 2.5628 C.3 1 <0> -0.0642 13 C8 0.9722 -5.6385 2.3364 C.2 1 <0> -0.1449 14 C9 0.3713 -6.8112 2.5926 C.2 1 <0> 0.0641 15 N2 1.2031 -7.8447 2.2572 N.pl3 1 <0> -0.5955 16 H2 0.9876 -8.7859 2.3499 H 1 <0> 0.4141 17 C10 2.3930 -7.3496 1.7725 C.ar 1 <0> 0.0950 18 C11 2.3006 -5.9459 1.8008 C.ar 1 <0> -0.0877 19 C12 3.3732 -5.1683 1.3610 C.ar 1 <0> -0.0657 20 C13 4.5092 -5.7756 0.9046 C.ar 1 <0> -0.1514 21 C14 4.6055 -7.1598 0.8751 C.ar 1 <0> -0.1046 22 C15 3.5587 -7.9464 1.3042 C.ar 1 <0> -0.1324 23 H3 2.2222 1.8636 0.8809 H 1 <0> 0.0728 24 H4 2.2053 1.8731 -0.8990 H 1 <0> 0.0735 25 H5 1.8206 3.3588 0.0027 H 1 <0> 0.0974 26 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0799 27 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0785 28 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.0711 29 H9 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0958 30 H10 -0.8315 -1.9990 2.0457 H 1 <0> 0.3909 31 H11 1.1840 -3.5843 2.8746 H 1 <0> 0.0928 32 H12 -0.3698 -4.3172 3.3401 H 1 <0> 0.0986 33 H13 -0.6222 -6.9225 3.0011 H 1 <0> 0.1705 34 H14 3.3055 -4.0906 1.3813 H 1 <0> 0.1169 35 H15 5.3386 -5.1735 0.5640 H 1 <0> 0.1184 36 H16 5.5099 -7.6251 0.5119 H 1 <0> 0.1209 37 H17 3.6431 -9.0227 1.2767 H 1 <0> 0.1161 38 O3 -3.5723 -2.2644 -1.1748 O.co2 1 <0> -0.7653 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 1 7 3 26 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 38 1 17 9 10 am 18 9 30 1 19 10 11 2 20 10 12 1 21 12 13 1 22 12 31 1 23 12 32 1 24 13 18 1 25 13 14 2 26 14 15 1 27 14 33 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 19 20 ar 34 19 34 1 35 20 21 ar 36 20 35 1 37 21 22 ar 38 21 36 1 39 22 37 1 @MOLECULE ZINC03861297 50 49 0 0 0 SMALL USER_CHARGES 16-hydroxyhexadecanoic acid @ATOM 1 C1 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1207 2 C2 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 3 C3 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1206 4 C4 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 5 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1195 6 C6 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 7 C7 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 8 C8 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 9 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4568 10 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1202 12 C11 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1208 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1202 14 C13 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1197 15 C14 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1176 16 C15 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1220 17 C16 11.8783 16.9722 -0.0202 C.3 1 <0> 0.0736 18 O2 13.2429 17.3960 -0.0310 O.3 1 <0> -0.5770 19 H1 7.7653 9.1080 0.8669 H 1 <0> 0.0602 20 H2 7.7483 9.1175 -0.9130 H 1 <0> 0.0602 21 H3 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 22 H4 5.3056 9.4201 0.8920 H 1 <0> 0.0595 23 H5 6.2449 7.1254 0.8707 H 1 <0> 0.0599 24 H6 6.2279 7.1350 -0.9091 H 1 <0> 0.0600 25 H7 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 26 H8 3.7851 7.4376 0.8959 H 1 <0> 0.0586 27 H9 4.7244 5.1428 0.8746 H 1 <0> 0.0596 28 H10 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 29 H11 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 30 H12 2.2646 5.4550 0.8998 H 1 <0> 0.0553 31 H13 3.2039 3.1603 0.8785 H 1 <0> 0.0583 32 H14 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 33 H15 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 34 H16 0.7441 3.4725 0.9036 H 1 <0> 0.0612 35 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0600 36 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0599 37 H19 9.2858 11.0905 0.8630 H 1 <0> 0.0607 38 H20 9.2688 11.1001 -0.9169 H 1 <0> 0.0607 39 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0608 40 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0608 41 H23 10.8063 13.0731 0.8591 H 1 <0> 0.0625 42 H24 10.7893 13.0826 -0.9207 H 1 <0> 0.0625 43 H25 9.8500 15.3774 -0.8994 H 1 <0> 0.0632 44 H26 9.8670 15.3678 0.8804 H 1 <0> 0.0632 45 H27 12.3268 15.0556 0.8553 H 1 <0> 0.0689 46 H28 12.3098 15.0652 -0.9246 H 1 <0> 0.0690 47 H29 11.3704 17.3600 -0.9033 H 1 <0> 0.0448 48 H30 11.3874 17.3504 0.8765 H 1 <0> 0.0448 49 H31 13.3566 18.3563 -0.0269 H 1 <0> 0.3795 50 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 11 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 2 27 9 50 1 28 11 12 1 29 11 35 1 30 11 36 1 31 12 13 1 32 12 37 1 33 12 38 1 34 13 14 1 35 13 39 1 36 13 40 1 37 14 15 1 38 14 41 1 39 14 42 1 40 15 16 1 41 15 43 1 42 15 44 1 43 16 17 1 44 16 45 1 45 16 46 1 46 17 18 1 47 17 47 1 48 17 48 1 49 18 49 1 @MOLECULE ZINC03861298 48 47 0 0 0 SMALL USER_CHARGES hexadecanedioic acid @ATOM 1 C1 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1199 2 C2 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 3 C3 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1202 4 C4 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 5 C5 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1192 6 C6 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 7 C7 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0988 8 C8 1.2350 3.0943 0.0069 C.3 1 <0> -0.1581 9 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4574 10 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6425 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1202 12 C11 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1192 13 C12 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1192 14 C13 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1198 15 C14 10.3578 14.9897 -0.0163 C.3 1 <0> -0.0988 16 C15 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1581 17 C16 11.8774 16.9492 -0.0203 C.2 1 <0> 0.4574 18 O2 10.8553 17.5934 -0.0071 O.co2 1 <0> -0.6425 19 H1 7.7653 9.1080 0.8669 H 1 <0> 0.0593 20 H2 7.7483 9.1175 -0.9130 H 1 <0> 0.0593 21 H3 5.2886 9.4297 -0.8878 H 1 <0> 0.0593 22 H4 5.3056 9.4201 0.8920 H 1 <0> 0.0593 23 H5 6.2449 7.1254 0.8707 H 1 <0> 0.0595 24 H6 6.2279 7.1350 -0.9091 H 1 <0> 0.0595 25 H7 3.7681 7.4471 -0.8840 H 1 <0> 0.0585 26 H8 3.7851 7.4376 0.8959 H 1 <0> 0.0585 27 H9 4.7244 5.1428 0.8746 H 1 <0> 0.0593 28 H10 4.7074 5.1524 -0.9053 H 1 <0> 0.0593 29 H11 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 30 H12 2.2646 5.4550 0.8998 H 1 <0> 0.0552 31 H13 3.2039 3.1603 0.8785 H 1 <0> 0.0582 32 H14 3.1869 3.1698 -0.9014 H 1 <0> 0.0582 33 H15 0.7271 3.4820 -0.8762 H 1 <0> 0.0612 34 H16 0.7441 3.4725 0.9036 H 1 <0> 0.0611 35 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0595 36 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0595 37 H19 9.2858 11.0905 0.8630 H 1 <0> 0.0585 38 H20 9.2688 11.1001 -0.9169 H 1 <0> 0.0585 39 H21 8.3295 13.3948 -0.8956 H 1 <0> 0.0593 40 H22 8.3465 13.3853 0.8843 H 1 <0> 0.0593 41 H23 10.8063 13.0731 0.8591 H 1 <0> 0.0552 42 H24 10.7893 13.0826 -0.9207 H 1 <0> 0.0553 43 H25 9.8500 15.3774 -0.8994 H 1 <0> 0.0582 44 H26 9.8670 15.3678 0.8804 H 1 <0> 0.0582 45 H27 12.3268 15.0556 0.8553 H 1 <0> 0.0611 46 H28 12.3098 15.0652 -0.9246 H 1 <0> 0.0612 47 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7819 48 O4 13.0649 17.5748 -0.0283 O.co2 1 <0> -0.7819 @BOND 1 1 2 1 2 1 11 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 31 1 22 7 32 1 23 8 9 1 24 8 33 1 25 8 34 1 26 9 10 2 27 9 47 1 28 11 12 1 29 11 35 1 30 11 36 1 31 12 13 1 32 12 37 1 33 12 38 1 34 13 14 1 35 13 39 1 36 13 40 1 37 14 15 1 38 14 41 1 39 14 42 1 40 15 16 1 41 15 43 1 42 15 44 1 43 16 17 1 44 16 45 1 45 16 46 1 46 17 18 2 47 17 48 1 @MOLECULE ZINC01577197 22 21 0 0 0 SMALL USER_CHARGES heptanal @ATOM 1 C1 -4.1067 6.3268 3.6009 C.3 1 <0> -0.1547 2 C2 -4.0711 5.3622 2.4138 C.3 1 <0> -0.1263 3 C3 -2.7359 4.6152 2.4034 C.3 1 <0> -0.1217 4 C4 -2.7003 3.6506 1.2164 C.3 1 <0> -0.1211 5 C5 -1.3650 2.9037 1.2060 C.3 1 <0> -0.1152 6 C6 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1844 7 C7 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3425 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4628 9 H1 -5.0579 6.8589 3.6083 H 1 <0> 0.0539 10 H2 -3.9972 5.7653 4.5287 H 1 <0> 0.0536 11 H3 -3.2902 7.0434 3.5113 H 1 <0> 0.0537 12 H4 -4.1806 5.9236 1.4860 H 1 <0> 0.0610 13 H5 -4.8876 4.6456 2.5034 H 1 <0> 0.0608 14 H6 -2.6264 4.0538 3.3313 H 1 <0> 0.0621 15 H7 -1.9194 5.3318 2.3139 H 1 <0> 0.0626 16 H8 -2.8098 4.2121 0.2885 H 1 <0> 0.0645 17 H9 -3.5168 2.9340 1.3059 H 1 <0> 0.0638 18 H10 -1.2556 2.3422 2.1338 H 1 <0> 0.0665 19 H11 -0.5486 3.6203 1.1164 H 1 <0> 0.0711 20 H12 -1.4300 2.4543 -0.8323 H 1 <0> 0.0891 21 H13 -2.1459 1.2225 0.1084 H 1 <0> 0.0849 22 H14 0.9136 1.7561 0.0028 H 1 <0> 0.0960 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 2 21 7 22 1 @MOLECULE ZINC00388661 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0934 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1420 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1061 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1413 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0979 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0889 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0836 8 H1 -2.1334 -0.0795 0.0227 H 1 <0> 0.0952 9 C8 -1.3503 -1.6741 1.2474 C.3 1 <0> -0.0686 10 C9 -2.4900 -2.6521 1.1116 C.ar 1 <0> -0.1688 11 C10 -2.9556 -3.2933 2.2482 C.ar 1 <0> -0.0670 12 C11 -3.9947 -4.1975 2.1635 C.ar 1 <0> -0.1745 13 C12 -4.5780 -4.4687 0.9336 C.ar 1 <0> 0.1386 14 C13 -4.1161 -3.8289 -0.2040 C.ar 1 <0> -0.1766 15 C14 -3.0708 -2.9160 -0.1169 C.ar 1 <0> 0.1476 16 O1 -2.6529 -2.3002 -1.2534 O.3 1 <0> -0.3110 17 C15 -1.3751 -1.6627 -1.2370 C.3 1 <0> 0.0700 18 O2 -5.5998 -5.3604 0.8462 O.3 1 <0> -0.4963 19 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4997 20 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1286 21 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1308 22 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1306 23 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1270 24 H6 -0.4122 -2.2211 1.3414 H 1 <0> 0.0820 25 H7 -1.5025 -1.0609 2.1356 H 1 <0> 0.0858 26 H8 -2.5028 -3.0840 3.2061 H 1 <0> 0.1306 27 H9 -4.3533 -4.6938 3.0532 H 1 <0> 0.1316 28 H10 -4.5691 -4.0391 -1.1616 H 1 <0> 0.1372 29 H11 -1.2577 -1.0512 -2.1316 H 1 <0> 0.1122 30 H12 -0.5895 -2.4176 -1.2021 H 1 <0> 0.0687 31 H13 -6.4763 -4.9659 0.9525 H 1 <0> 0.3945 32 H14 3.8951 2.3001 0.8601 H 1 <0> 0.3925 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 24 1 18 9 25 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 26 1 23 12 13 ar 24 12 27 1 25 13 14 ar 26 13 18 1 27 14 15 ar 28 14 28 1 29 15 16 1 30 16 17 1 31 17 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @MOLECULE ZINC01631379 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4962 0.0103 C.2 1 <0> 0.3130 2 O1 1.0009 2.1451 0.0040 O.2 1 <0> -0.3600 3 C2 -1.3634 2.1468 0.0203 C.2 1 <0> 0.4289 4 O2 -1.4826 3.4892 0.0277 O.3 1 <0> -0.5909 5 N1 -2.4241 1.3772 0.0212 N.2 1 <0> -0.6360 6 C3 -2.3418 0.0416 0.0135 C.2 1 <0> 0.6713 7 O3 -3.3795 -0.5926 0.0146 O.2 1 <0> -0.5498 8 N2 -1.1891 -0.6416 0.0043 N.am 1 <0> -0.6841 9 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4871 10 O4 1.0471 -0.6204 -0.0112 O.2 1 <0> -0.4835 11 H1 -1.2103 -1.6114 -0.0009 H 1 <0> 0.4041 @BOND 1 1 9 1 2 1 2 2 3 1 3 1 4 3 4 1 5 3 5 2 6 5 6 1 7 6 7 2 8 6 8 am 9 8 9 am 10 8 11 1 11 9 10 2 @MOLECULE ZINC03964578 82 86 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9353 1.5309 0.0597 C.3 1 <0> -0.1549 2 C2 0.8647 0.0077 0.0915 C.3 1 <0> -0.0355 3 C3 -0.5555 -0.3904 0.5332 C.3 1 <0> -0.1100 4 C4 -0.8124 0.1226 1.9467 C.3 1 <0> -0.1501 5 C5 0.1533 -0.5221 2.9314 C.3 1 <0> 0.1186 6 H1 -0.0489 -1.5977 2.9815 H 1 <0> 0.0473 7 C6 1.6147 -0.3139 2.5345 C.3 1 <0> -0.0382 8 C7 1.8595 -0.5993 1.0717 C.3 1 <0> -0.0577 9 H2 1.7652 -1.7093 0.9493 H 1 <0> 0.0582 10 C8 3.2808 -0.2572 0.6252 C.3 1 <0> -0.1146 11 C9 3.5287 -1.0103 -0.6933 C.3 1 <0> -0.1129 12 C10 2.5521 -0.5509 -1.7696 C.3 1 <0> -0.0252 13 C11 1.1065 -0.5930 -1.2942 C.3 1 <0> -0.0586 14 H3 0.7902 -1.6542 -1.2231 H 1 <0> 0.0653 15 C12 0.2051 0.0666 -2.3375 C.3 1 <0> -0.0834 16 C13 0.4971 -0.5039 -3.6953 C.2 1 <0> -0.1661 17 C14 1.5953 -1.1382 -4.0072 C.2 1 <0> -0.0925 18 C15 2.6897 -1.4315 -3.0226 C.3 1 <0> 0.0035 19 C16 4.0735 -1.2859 -3.6396 C.3 1 <0> -0.1081 20 C17 4.1442 -1.9134 -5.0342 C.3 1 <0> -0.1021 21 C18 3.1114 -1.2778 -5.9583 C.3 1 <0> -0.0365 22 C19 1.7088 -1.6083 -5.4479 C.3 1 <0> -0.0360 23 H4 0.9750 -1.0511 -6.0494 H 1 <0> 0.0713 24 C20 1.4271 -3.0999 -5.5495 C.3 1 <0> -0.0985 25 C21 1.5844 -3.5938 -6.9891 C.3 1 <0> -0.0634 26 C22 2.9891 -3.2718 -7.4944 C.3 1 <0> -0.1066 27 C23 3.2849 -1.7803 -7.3899 C.3 1 <0> -0.1045 28 C24 0.5306 -2.9536 -7.8909 C.3 1 <0> -0.1414 29 C25 1.3899 -5.1173 -7.0072 C.3 1 <0> -0.1444 30 C26 3.2923 0.2455 -5.9681 C.3 1 <0> 0.0812 31 O1 4.6047 0.5664 -6.4337 O.3 1 <0> -0.5691 32 C27 2.5352 -2.8928 -2.5788 C.3 1 <0> -0.1542 33 C28 2.9294 0.8809 -2.1845 C.3 1 <0> -0.1596 34 C29 2.4374 -1.3306 3.3665 C.3 1 <0> -0.1477 35 C30 2.0762 1.0807 2.9547 C.3 1 <0> -0.1327 36 O2 -0.0589 0.0355 4.2345 O.3 1 <0> -0.5652 37 H5 1.9714 1.8439 -0.0690 H 1 <0> 0.0638 38 H6 0.3368 1.9051 -0.7709 H 1 <0> 0.0564 39 H7 0.5482 1.9322 0.9963 H 1 <0> 0.0610 40 H8 -1.2750 0.0481 -0.1561 H 1 <0> 0.0672 41 H9 -0.6373 -1.4760 0.5128 H 1 <0> 0.0606 42 H10 -0.7420 1.2051 1.9947 H 1 <0> 0.0766 43 H11 -1.8392 -0.1546 2.2313 H 1 <0> 0.0561 44 H12 3.4196 0.8034 0.4853 H 1 <0> 0.0699 45 H13 4.0029 -0.6202 1.3606 H 1 <0> 0.0613 46 H14 4.5521 -0.8050 -1.0163 H 1 <0> 0.0617 47 H15 3.4302 -2.0704 -0.4711 H 1 <0> 0.0666 48 H16 -0.8429 -0.1491 -2.0931 H 1 <0> 0.0648 49 H17 0.3308 1.1435 -2.3761 H 1 <0> 0.0785 50 H18 -0.2503 -0.3826 -4.4685 H 1 <0> 0.0990 51 H19 4.4274 -0.2655 -3.6910 H 1 <0> 0.0730 52 H20 4.7882 -1.8350 -2.9974 H 1 <0> 0.0546 53 H21 5.1435 -1.7393 -5.4484 H 1 <0> 0.0651 54 H22 3.9811 -2.9867 -4.9690 H 1 <0> 0.0629 55 H23 2.1301 -3.6639 -4.9329 H 1 <0> 0.0711 56 H24 0.4117 -3.3097 -5.2068 H 1 <0> 0.0614 57 H25 3.7226 -3.8317 -6.9085 H 1 <0> 0.0611 58 H26 3.0726 -3.5838 -8.5404 H 1 <0> 0.0587 59 H27 2.6262 -1.2167 -8.0523 H 1 <0> 0.0582 60 H28 4.3189 -1.5959 -7.7025 H 1 <0> 0.0678 61 H29 0.6470 -1.8700 -7.8731 H 1 <0> 0.0556 62 H30 0.6569 -3.3159 -8.9111 H 1 <0> 0.0531 63 H31 -0.4640 -3.2182 -7.5319 H 1 <0> 0.0528 64 H32 0.3938 -5.3609 -6.6377 H 1 <0> 0.0536 65 H33 1.4991 -5.4854 -8.0273 H 1 <0> 0.0542 66 H34 2.1389 -5.5869 -6.3695 H 1 <0> 0.0530 67 H35 2.5520 0.6951 -6.6299 H 1 <0> 0.0371 68 H36 3.1601 0.6336 -4.9581 H 1 <0> 0.0540 69 H37 4.7896 1.5150 -6.4660 H 1 <0> 0.3757 70 H38 1.5158 -3.0613 -2.2317 H 1 <0> 0.0544 71 H39 2.7460 -3.5524 -3.4206 H 1 <0> 0.0602 72 H40 3.2341 -3.1025 -1.7691 H 1 <0> 0.0611 73 H41 3.9189 0.8779 -2.6416 H 1 <0> 0.0562 74 H42 2.1990 1.2558 -2.9014 H 1 <0> 0.0579 75 H43 2.9377 1.5239 -1.3044 H 1 <0> 0.0619 76 H44 2.1078 -2.3429 3.1322 H 1 <0> 0.0486 77 H45 3.4950 -1.2275 3.1236 H 1 <0> 0.0557 78 H46 2.2879 -1.1365 4.4286 H 1 <0> 0.0606 79 H47 2.0938 1.1452 4.0427 H 1 <0> 0.0598 80 H48 3.0767 1.2655 2.5637 H 1 <0> 0.0516 81 H49 1.3875 1.8264 2.5576 H 1 <0> 0.0557 82 H50 -0.9526 -0.0984 4.5788 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 6 1 15 5 7 1 16 5 36 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 44 1 24 10 45 1 25 11 12 1 26 11 46 1 27 11 47 1 28 12 18 1 29 12 13 1 30 12 33 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 48 1 35 15 49 1 36 16 17 2 37 16 50 1 38 17 22 1 39 17 18 1 40 18 19 1 41 18 32 1 42 19 20 1 43 19 51 1 44 19 52 1 45 20 21 1 46 20 53 1 47 20 54 1 48 21 27 1 49 21 22 1 50 21 30 1 51 22 23 1 52 22 24 1 53 24 25 1 54 24 55 1 55 24 56 1 56 25 26 1 57 25 28 1 58 25 29 1 59 26 27 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 28 63 1 67 29 64 1 68 29 65 1 69 29 66 1 70 30 31 1 71 30 67 1 72 30 68 1 73 31 69 1 74 32 70 1 75 32 71 1 76 32 72 1 77 33 73 1 78 33 74 1 79 33 75 1 80 34 76 1 81 34 77 1 82 34 78 1 83 35 79 1 84 35 80 1 85 35 81 1 86 36 82 1 @MOLECULE ZINC21983366 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0490 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0913 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1061 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0300 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1474 6 C4 -1.4086 -2.0397 -0.1212 C.2 1 <0> 0.3372 7 O1 -1.5015 -2.6391 -1.1654 O.2 1 <0> -0.4632 8 C5 -1.2722 -2.7986 1.1737 C.3 1 <0> -0.0109 9 H3 -0.5531 -2.2922 1.8176 H 1 <0> 0.1331 10 C6 -2.6103 -2.8580 1.8644 C.2 1 <0> 0.4825 11 O2 -3.1685 -3.9306 2.0207 O.co2 1 <0> -0.6665 12 O3 -3.1346 -1.8335 2.2669 O.co2 1 <0> -0.6830 13 O4 -0.8168 -4.1256 0.9024 O.3 1 <0> -0.5409 14 O5 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5385 15 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5428 16 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5659 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0649 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 19 H6 -1.4092 -4.6361 0.3335 H 1 <0> 0.3772 20 H7 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3774 21 H8 0.1188 -0.2046 2.0138 H 1 <0> 0.3822 22 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3774 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC03830876 24 24 0 0 0 SMALL USER_CHARGES 2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 -1.2714 0.4555 -2.0746 C.3 1 <0> 0.0779 2 C2 -0.8081 1.6211 -1.1984 C.3 1 <0> 0.0496 3 H1 -0.1849 2.2985 -1.7822 H 1 <0> 0.0877 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0512 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0831 6 C4 -0.7884 1.6104 1.2408 C.3 1 <0> 0.1009 7 H3 -0.1022 1.9540 2.0149 H 1 <0> 0.1021 8 C5 -1.5871 2.7971 0.6380 C.3 1 <0> 0.2842 9 O1 -1.9465 2.3290 -0.6796 O.3 1 <0> -0.3499 10 C6 -2.8399 3.0853 1.4677 C.3 1 <0> 0.0718 11 O2 -3.6045 4.1132 0.8346 O.3 1 <0> -0.5679 12 O3 -0.7641 3.9621 0.5511 O.3 1 <0> -0.5494 13 O4 -1.6710 0.6094 1.7518 O.3 1 <0> -0.5411 14 O5 1.3194 1.6029 -0.0019 O.3 1 <0> -0.5430 15 O6 -1.9060 0.9654 -3.2491 O.3 1 <0> -0.5631 16 H4 -0.4105 -0.1489 -2.3602 H 1 <0> 0.0589 17 H5 -1.9783 -0.1593 -1.5175 H 1 <0> 0.0580 18 H6 -3.4416 2.1796 1.5438 H 1 <0> 0.0751 19 H7 -2.5476 3.4122 2.4656 H 1 <0> 0.0688 20 H8 -4.4151 4.3480 1.3068 H 1 <0> 0.3866 21 H9 -1.1916 4.7143 0.1193 H 1 <0> 0.3974 22 H10 -1.2230 -0.1919 2.0557 H 1 <0> 0.3922 23 H11 1.8420 1.3289 -0.7680 H 1 <0> 0.3863 24 H12 -2.2257 0.2805 -3.8522 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC00896179 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.6841 -2.0432 1.2694 C.3 1 <0> 0.0291 2 C2 0.7388 -0.5134 1.2447 C.3 1 <0> 0.0438 3 H1 1.7777 -0.1851 1.2123 H 1 <0> 0.0655 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0819 5 H2 0.5121 -0.3569 -0.8944 H 1 <0> 0.0851 6 C4 -1.4343 -0.5361 0.0173 C.3 1 <0> 0.1153 7 H3 -1.9483 -0.2231 -0.8914 H 1 <0> 0.0756 8 C5 -1.4031 -2.0651 0.0883 C.3 1 <0> 0.3002 9 O1 -0.6790 -2.4719 1.2512 O.3 1 <0> -0.3617 10 C6 -2.8339 -2.6016 0.1646 C.3 1 <0> 0.0691 11 O2 -2.8046 -4.0287 0.2308 O.3 1 <0> -0.5684 12 O3 -0.7614 -2.5833 -1.0785 O.3 1 <0> -0.5685 13 O4 -2.1229 -0.0190 1.1577 O.3 1 <0> -0.5308 14 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5554 15 O6 0.1095 0.0043 2.4186 O.3 1 <0> -0.5316 16 H4 1.1684 -2.4098 2.1745 H 1 <0> 0.1023 17 H5 1.2012 -2.4384 0.3950 H 1 <0> 0.0669 18 H6 -3.3231 -2.2065 1.0549 H 1 <0> 0.0761 19 H7 -3.3864 -2.2903 -0.7220 H 1 <0> 0.0690 20 H8 -3.6792 -4.4382 0.2813 H 1 <0> 0.3875 21 H9 -0.7060 -3.5485 -1.1011 H 1 <0> 0.3984 22 H10 -2.1764 0.9462 1.1806 H 1 <0> 0.3913 23 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3851 24 H12 0.5250 -0.2783 3.2447 H 1 <0> 0.3739 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC01646622 28 28 0 0 0 SMALL USER_CHARGES 6-(4-oxothiazolidin-2-yl)hexanoic acid @ATOM 1 C1 0.8292 3.3795 2.6467 C.3 1 <0> -0.0961 2 C2 0.7171 1.9558 3.1683 C.2 1 <0> 0.5175 3 O1 1.3015 1.6063 4.1720 O.2 1 <0> -0.5276 4 N1 -0.0429 1.1095 2.4854 N.am 1 <0> -0.7200 5 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1848 6 H1 -1.7753 1.2743 1.2643 H 1 <0> 0.1291 7 S1 -0.5709 3.4083 1.4452 S.3 1 <0> -0.2460 8 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1223 9 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1183 10 C6 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1167 11 C7 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0986 12 C8 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1584 13 C9 -0.7893 1.6119 -6.2095 C.2 1 <0> 0.4567 14 O2 -1.7799 2.2925 -6.0856 O.co2 1 <0> -0.6421 15 H2 0.6782 4.1053 3.4458 H 1 <0> 0.1392 16 H3 1.7830 3.5415 2.1447 H 1 <0> 0.1313 17 H4 -0.1460 0.1923 2.7837 H 1 <0> 0.4137 18 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0804 19 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0749 20 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0650 21 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0755 22 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0582 23 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.0567 24 H11 -1.7991 1.2288 -3.7221 H 1 <0> 0.0593 25 H12 -0.7913 2.6960 -3.7239 H 1 <0> 0.0608 26 H13 0.9622 1.4899 -4.9964 H 1 <0> 0.0616 27 H14 -0.0456 0.0228 -4.9946 H 1 <0> 0.0611 28 O3 -0.3380 1.3004 -7.4347 O.co2 1 <0> -0.7796 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 17 1 9 5 6 1 10 5 7 1 11 5 8 1 12 8 9 1 13 8 18 1 14 8 19 1 15 9 10 1 16 9 20 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 1 22 11 24 1 23 11 25 1 24 12 13 1 25 12 26 1 26 12 27 1 27 13 14 2 28 13 28 1 @MOLECULE ZINC03830879 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.2068 4.9147 -1.2270 C.3 1 <0> 0.0359 2 C2 1.5589 5.6301 -1.2879 C.3 1 <0> 0.0406 3 H1 2.0909 5.3273 -2.1898 H 1 <0> 0.0761 4 C3 2.3845 5.2506 -0.0548 C.3 1 <0> 0.0877 5 H2 3.3693 5.7134 -0.1187 H 1 <0> 0.0678 6 C4 2.5347 3.7271 -0.0036 C.3 1 <0> 0.1039 7 H3 3.0738 3.4444 0.9006 H 1 <0> 0.0897 8 C5 1.1449 3.0852 0.0077 C.3 1 <0> 0.3024 9 O1 0.4190 3.5036 -1.1499 O.3 1 <0> -0.3709 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0661 11 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5669 12 O3 0.4417 3.4911 1.1836 O.3 1 <0> -0.5416 13 O4 3.2580 3.2797 -1.1519 O.3 1 <0> -0.5424 14 O5 1.7184 5.7052 1.1249 O.3 1 <0> -0.5337 15 O6 1.3507 7.0437 -1.3082 O.3 1 <0> -0.5623 16 H4 -0.3683 5.1474 -2.1233 H 1 <0> 0.0953 17 H5 -0.3419 5.2484 -0.3463 H 1 <0> 0.0732 18 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0686 19 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0721 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3865 21 H9 -0.4488 3.1215 1.2567 H 1 <0> 0.3902 22 H10 4.1495 3.6476 -1.2232 H 1 <0> 0.3898 23 H11 1.5832 6.6622 1.1563 H 1 <0> 0.3845 24 H12 0.8302 7.3538 -2.0618 H 1 <0> 0.3871 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC05227717 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1406 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0574 3 C3 0.5985 -0.6688 0.9938 C.2 1 <0> -0.2584 4 C4 0.6183 -2.1312 0.9857 C.2 1 <0> 0.3788 5 O1 0.0926 -2.7401 0.0774 O.2 1 <0> -0.4702 6 C5 1.2918 -2.8818 2.1056 C.3 1 <0> -0.1994 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0783 8 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0703 9 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0783 10 H4 -0.4659 -0.5460 -0.8065 H 1 <0> 0.1239 11 H5 1.0665 -0.1268 1.8022 H 1 <0> 0.1308 12 H6 0.8123 -2.6302 3.0515 H 1 <0> 0.0922 13 H7 1.2051 -3.9538 1.9281 H 1 <0> 0.0811 14 H8 2.3451 -2.6044 2.1470 H 1 <0> 0.0922 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 6 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE ZINC04536469 33 34 0 0 0 SMALL USER_CHARGES [2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 0.7076 -4.7965 1.4756 C.2 1 <0> -0.3510 2 C2 0.8824 -3.7925 2.3673 C.2 1 <0> 0.2167 3 N1 -0.0207 -2.7729 2.4083 N.am 1 <0> -0.5085 4 C3 -1.0685 -2.7585 1.5641 C.2 1 <0> 0.6171 5 O1 -1.8644 -1.8353 1.6114 O.2 1 <0> -0.4087 6 N2 -1.2507 -3.7356 0.6775 N.2 1 <0> -0.5297 7 C4 -0.4005 -4.7514 0.6048 C.2 1 <0> 0.4309 8 N3 -0.5985 -5.7547 -0.3152 N.pl3 1 <0> -0.7567 9 C5 0.1534 -1.6836 3.3723 C.3 1 <0> 0.2774 10 H1 -0.6888 -1.6491 4.0634 H 1 <0> 0.0998 11 C6 0.3012 -0.3331 2.6369 C.3 1 <0> 0.1390 12 H2 -0.6484 0.2018 2.6216 H 1 <0> 0.0823 13 C7 1.3441 0.4390 3.4757 C.3 1 <0> 0.0633 14 H3 0.9093 1.3544 3.8771 H 1 <0> 0.0762 15 C8 1.7030 -0.5363 4.6186 C.3 1 <0> 0.0533 16 H4 1.0984 -0.3259 5.5009 H 1 <0> 0.0823 17 O2 1.3920 -1.8466 4.0969 O.3 1 <0> -0.3644 18 C9 3.1920 -0.4368 4.9558 C.3 1 <0> 0.0823 19 O3 3.4797 -1.2584 6.0891 O.3 1 <0> -0.5685 20 O4 2.4995 0.7351 2.6888 O.3 1 <0> -0.5054 21 O5 0.7808 -0.5374 1.3063 O.3 1 <0> -0.7125 22 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.1060 23 O6 -1.3864 -0.5163 0.0125 O.2 1 <0> -1.1152 24 H5 1.4090 -5.6164 1.4286 H 1 <0> 0.1379 25 H6 1.7261 -3.8019 3.0415 H 1 <0> 0.1631 26 H7 -1.4814 -6.1926 -0.1460 H 1 <0> 0.3561 27 H8 0.0249 -6.4961 -0.3660 H 1 <0> 0.3644 28 H9 3.7810 -0.7748 4.1031 H 1 <0> 0.0705 29 H10 3.4445 0.5986 5.1842 H 1 <0> 0.0595 30 H11 4.4080 -1.2440 6.3598 H 1 <0> 0.3741 31 H12 3.1870 1.2195 3.1662 H 1 <0> 0.3503 32 O7 -0.0198 1.6058 0.0109 O.3 1 <0> -1.2025 33 O8 0.7556 -0.5233 -1.3226 O.3 1 <0> -1.1795 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 32 1 34 22 33 1 @MOLECULE ZINC03830318 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0231 1.8519 0.0122 C.3 1 <0> -0.0681 2 C2 1.4826 2.1033 -0.0008 C.3 1 <0> 0.0988 3 H1 1.9078 1.8443 0.9688 H 1 <0> 0.0930 4 C3 2.0533 1.1487 -1.0948 C.3 1 <0> 0.0977 5 H2 1.5135 1.3898 -2.0105 H 1 <0> 0.0777 6 C4 1.6957 -0.2692 -0.7271 C.3 1 <0> -0.0175 7 H3 2.3957 -0.6752 0.0031 H 1 <0> 0.1139 8 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2553 9 C5 1.6191 -1.1598 -1.9688 C.3 1 <0> -0.1036 10 C6 1.3780 -2.6093 -1.5426 C.3 1 <0> -0.1195 11 C7 1.3015 -3.5000 -2.7843 C.3 1 <0> -0.0915 12 C8 1.0603 -4.9495 -2.3582 C.3 1 <0> -0.1836 13 C9 0.9850 -5.8267 -3.5812 C.2 1 <0> 0.4874 14 O1 1.1123 -5.3379 -4.6909 O.co2 1 <0> -0.7001 15 O2 0.7966 -7.0253 -3.4611 O.co2 1 <0> -0.7091 16 N1 3.3798 1.6719 -1.2405 N.am 1 <0> -0.7260 17 C10 3.2580 3.0157 -1.0127 C.2 1 <0> 0.7112 18 O3 4.1259 3.8252 -1.2768 O.2 1 <0> -0.5612 19 N2 2.0557 3.3444 -0.4692 N.am 1 <0> -0.7323 20 H4 -0.4860 2.2410 0.9191 H 1 <0> 0.1169 21 H5 -0.5032 2.2507 -0.8814 H 1 <0> 0.1041 22 H6 0.7989 -0.8268 -2.6048 H 1 <0> 0.0790 23 H7 2.5566 -1.0946 -2.5210 H 1 <0> 0.0774 24 H8 2.1982 -2.9423 -0.9067 H 1 <0> 0.0572 25 H9 0.4405 -2.6745 -0.9904 H 1 <0> 0.0621 26 H10 0.4813 -3.1670 -3.4203 H 1 <0> 0.0597 27 H11 2.2390 -3.4348 -3.3366 H 1 <0> 0.0582 28 H12 1.8806 -5.2825 -1.7222 H 1 <0> 0.0542 29 H13 0.1228 -5.0147 -1.8060 H 1 <0> 0.0553 30 H14 4.1883 1.1802 -1.4539 H 1 <0> 0.4334 31 H15 1.6678 4.2313 -0.4067 H 1 <0> 0.4306 @BOND 1 1 8 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 22 1 16 9 23 1 17 10 11 1 18 10 24 1 19 10 25 1 20 11 12 1 21 11 26 1 22 11 27 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 2 27 13 15 1 28 16 17 am 29 16 30 1 30 17 18 2 31 17 19 am 32 19 31 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3247 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4530 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0120 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1357 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0516 6 H2 0.5759 3.6035 1.2216 H 1 <0> 0.1228 7 C4 2.7273 3.5357 1.3088 C.3 1 <0> 0.0723 8 H3 2.8212 4.2252 0.4698 H 1 <0> 0.0985 9 C5 2.8561 4.3099 2.6221 C.3 1 <0> 0.0108 10 H4 2.7622 3.6204 3.4611 H 1 <0> 0.0947 11 C6 4.2014 4.9868 2.6764 C.2 1 <0> 0.4722 12 O2 4.2718 6.2040 2.6788 O.co2 1 <0> -0.6930 13 O3 5.2195 4.3172 2.7179 O.co2 1 <0> -0.6790 14 O4 1.8238 5.2952 2.6975 O.3 1 <0> -0.5538 15 O5 3.7596 2.5505 1.2334 O.3 1 <0> -0.5128 16 O6 1.1913 2.0331 2.4148 O.3 1 <0> -0.5487 17 O7 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5193 18 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.0988 19 H6 1.8460 5.9437 1.9806 H 1 <0> 0.3685 20 H7 3.7374 1.9019 1.9503 H 1 <0> 0.3590 21 H8 1.8569 1.3379 2.5082 H 1 <0> 0.3682 22 H9 2.4062 0.4657 0.7467 H 1 <0> 0.3697 @BOND 1 1 2 2 2 1 3 1 3 1 18 1 4 3 4 1 5 3 5 1 6 3 17 1 7 5 6 1 8 5 7 1 9 5 16 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 19 1 19 15 20 1 20 16 21 1 21 17 22 1 @MOLECULE ZINC00388548 20 20 0 0 0 SMALL USER_CHARGES 4-(aminomethyl)benzene-1,2-diol @ATOM 1 C1 -0.3588 2.7788 1.8172 C.ar 1 <0> -0.0827 2 C2 -1.0069 3.2318 2.9517 C.ar 1 <0> -0.1290 3 C3 -2.0109 2.4700 3.5265 C.ar 1 <0> 0.1232 4 C4 -2.3689 1.2517 2.9564 C.ar 1 <0> 0.0871 5 C5 -1.7196 0.8064 1.8167 C.ar 1 <0> -0.1065 6 C6 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.1686 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0543 8 O1 -3.3543 0.5005 3.5167 O.3 1 <0> -0.4829 9 O2 -2.6458 2.9117 4.6451 O.3 1 <0> -0.4836 10 H1 0.4269 3.3716 1.3726 H 1 <0> 0.1406 11 H2 -0.7272 4.1775 3.3921 H 1 <0> 0.1479 12 H3 -1.9952 -0.1386 1.3725 H 1 <0> 0.1429 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1391 14 H5 1.0099 1.4631 0.0003 H 1 <0> 0.1436 15 H6 -0.8068 2.5779 -1.1674 H 1 <0> 0.4373 16 H7 -0.2694 1.2597 -2.0273 H 1 <0> 0.4406 17 H8 -3.0402 -0.1282 4.1809 H 1 <0> 0.4000 18 H9 -2.2303 2.6283 5.4710 H 1 <0> 0.4037 19 N1 -0.7456 1.5611 -1.1787 N.4 1 <0> -0.6464 20 H10 -1.6942 1.1683 -1.1693 H 1 <0> 0.4395 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 7 14 1 15 7 19 1 16 8 17 1 17 9 18 1 18 15 19 1 19 16 19 1 20 19 20 1 @MOLECULE ZINC13513777 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2011 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3229 3 O1 0.0203 -0.6136 1.0447 O.2 1 <0> -0.4122 4 C3 -0.0001 -0.7403 -1.2893 C.2 1 <0> 0.2980 5 O2 -0.0183 -0.1308 -2.3319 O.2 1 <0> -0.3773 6 C4 0.0203 -2.2471 -1.2976 C.3 1 <0> 0.1063 7 H1 -0.6931 -2.6291 -0.5673 H 1 <0> 0.1317 8 C5 1.4310 -2.7488 -0.9563 C.3 1 <0> 0.1263 9 N1 2.3507 -2.2964 -2.0100 N.pl3 1 <0> -0.7183 10 C6 1.9769 -2.4395 -3.3370 C.2 1 <0> 0.4089 11 C7 0.6451 -2.6587 -3.6603 C.2 1 <0> -0.0891 12 C8 0.2856 -2.7973 -5.0050 C.2 1 <0> 0.5474 13 O3 -0.8780 -2.9898 -5.3237 O.2 1 <0> -0.5507 14 N2 1.2537 -2.7132 -5.9435 N.am 1 <0> -0.6493 15 H2 1.0270 -2.8051 -6.8821 H 1 <0> 0.4136 16 C9 2.5463 -2.4993 -5.5750 C.2 1 <0> 0.6338 17 N3 2.8910 -2.3677 -4.3119 N.2 1 <0> -0.5922 18 N4 3.5139 -2.4193 -6.5445 N.pl3 1 <0> -0.8248 19 N5 -0.3282 -2.7419 -2.6392 N.pl3 1 <0> -0.7171 20 H3 1.0042 1.8801 0.0026 H 1 <0> 0.1041 21 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0936 22 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0951 23 H6 1.7438 -2.3400 0.0045 H 1 <0> 0.1020 24 H7 1.4324 -3.8379 -0.9105 H 1 <0> 0.0872 25 H8 3.2069 -1.9029 -1.7799 H 1 <0> 0.4091 26 H9 3.2730 -2.5150 -7.4792 H 1 <0> 0.4143 27 H10 4.4389 -2.2672 -6.2951 H 1 <0> 0.4273 28 H11 -1.2049 -3.1168 -2.8175 H 1 <0> 0.4104 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 6 7 1 10 6 19 1 11 6 8 1 12 8 9 1 13 8 23 1 14 8 24 1 15 9 10 1 16 9 25 1 17 10 17 1 18 10 11 2 19 11 12 1 20 11 19 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 16 1 25 16 17 2 26 16 18 1 27 18 26 1 28 18 27 1 29 19 28 1 @MOLECULE ZINC00050188 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0329 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3460 3 C2 0.5984 -0.5997 -1.0427 C.2 1 <0> 0.4590 4 O2 1.0877 0.0699 -1.9214 O.2 1 <0> -0.5030 5 C3 0.6575 -2.1036 -1.1196 C.3 1 <0> 0.1275 6 N1 1.3539 -2.5028 -2.3452 N.am 1 <0> -0.7228 7 C4 1.5267 -3.8094 -2.6269 C.2 1 <0> 0.5668 8 O3 1.1047 -4.6566 -1.8642 O.2 1 <0> -0.5301 9 C5 2.2295 -4.2123 -3.8637 C.ar 1 <0> -0.1388 10 C6 2.7203 -3.2420 -4.7388 C.ar 1 <0> -0.0850 11 C7 3.3755 -3.6247 -5.8909 C.ar 1 <0> -0.1271 12 C8 3.5462 -4.9670 -6.1800 C.ar 1 <0> -0.0901 13 C9 3.0617 -5.9338 -5.3170 C.ar 1 <0> -0.1275 14 C10 2.4101 -5.5646 -4.1584 C.ar 1 <0> -0.0569 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0641 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0641 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1077 18 H4 1.1948 -2.4908 -0.2539 H 1 <0> 0.1176 19 H5 -0.3550 -2.5070 -1.1292 H 1 <0> 0.1176 20 H6 1.6906 -1.8268 -2.9539 H 1 <0> 0.4122 21 H7 2.5871 -2.1940 -4.5146 H 1 <0> 0.1270 22 H8 3.7558 -2.8749 -6.5689 H 1 <0> 0.1310 23 H9 4.0596 -5.2613 -7.0834 H 1 <0> 0.1294 24 H10 3.1979 -6.9799 -5.5486 H 1 <0> 0.1324 25 H11 2.0366 -6.3202 -3.4832 H 1 <0> 0.1380 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 18 1 10 5 19 1 11 6 7 am 12 6 20 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 21 1 19 11 12 ar 20 11 22 1 21 12 13 ar 22 12 23 1 23 13 14 ar 24 13 24 1 25 14 25 1 @MOLECULE ZINC00388546 16 16 0 0 0 SMALL USER_CHARGES 3,5-dihydroxybenzoic acid @ATOM 1 C1 2.4040 0.0171 -0.0203 C.ar 1 <0> -0.1155 2 C2 2.3899 1.4126 -0.0131 C.ar 1 <0> -0.0844 3 C3 1.1719 2.0939 0.0021 C.ar 1 <0> -0.1062 4 C4 -0.0167 1.3832 0.0096 C.ar 1 <0> 0.0953 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1744 6 C6 1.2105 -0.6855 -0.0127 C.ar 1 <0> 0.0959 7 O1 1.2230 -2.0445 -0.0201 O.3 1 <0> -0.4993 8 O2 -1.2034 2.0456 0.0189 O.3 1 <0> -0.4991 9 C7 3.6606 2.1665 -0.0212 C.2 1 <0> 0.4900 10 O3 4.7196 1.5717 -0.0341 O.co2 1 <0> -0.6258 11 H1 3.3442 -0.5142 -0.0321 H 1 <0> 0.1363 12 H2 1.1564 3.1738 0.0077 H 1 <0> 0.1401 13 H3 -0.9267 -0.5551 0.0079 H 1 <0> 0.1264 14 H4 1.2186 -2.4331 -0.9056 H 1 <0> 0.3845 15 H5 -1.5427 2.2325 0.9049 H 1 <0> 0.3847 16 O4 3.6446 3.5135 -0.0142 O.co2 1 <0> -0.7485 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 14 1 14 8 15 1 15 9 10 2 16 9 16 1 @MOLECULE ZINC03830317 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0230 1.8412 0.0122 C.3 1 <0> -0.0854 2 C2 1.4861 2.1667 -0.0005 C.3 1 <0> 0.1243 3 H1 1.8000 2.4457 -1.0064 H 1 <0> 0.1094 4 C3 2.3653 1.0293 0.5279 C.3 1 <0> 0.1208 5 H2 3.1041 0.7480 -0.2225 H 1 <0> 0.1122 6 C4 1.5675 -0.2136 0.9775 C.3 1 <0> -0.0347 7 H3 1.3834 -0.1930 2.0517 H 1 <0> 0.1086 8 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2657 9 C5 2.2839 -1.5029 0.5708 C.3 1 <0> -0.1026 10 C6 1.5301 -2.7065 1.1400 C.3 1 <0> -0.1207 11 C7 2.2464 -3.9958 0.7332 C.3 1 <0> -0.0912 12 C8 1.4926 -5.1994 1.3024 C.3 1 <0> -0.1838 13 C9 2.1983 -6.4693 0.9018 C.2 1 <0> 0.4876 14 O1 3.2103 -6.4166 0.2238 O.co2 1 <0> -0.7002 15 O2 1.7571 -7.5495 1.2556 O.co2 1 <0> -0.7088 16 N1 3.0350 1.6112 1.7018 N.am 1 <0> -0.7336 17 C10 2.6285 2.8793 1.8523 C.2 1 <0> 0.6999 18 O3 3.0249 3.6012 2.7468 O.2 1 <0> -0.5882 19 N2 1.7474 3.2726 0.9344 N.am 1 <0> -0.7341 20 H4 -0.4977 2.2212 0.9168 H 1 <0> 0.0992 21 H5 -0.5148 2.2308 -0.8791 H 1 <0> 0.1168 22 H6 2.3142 -1.5742 -0.5165 H 1 <0> 0.0805 23 H7 3.3009 -1.4926 0.9628 H 1 <0> 0.0798 24 H8 1.4997 -2.6352 2.2272 H 1 <0> 0.0574 25 H9 0.5130 -2.7168 0.7480 H 1 <0> 0.0615 26 H10 2.2768 -4.0671 -0.3540 H 1 <0> 0.0597 27 H11 3.2635 -3.9855 1.1252 H 1 <0> 0.0585 28 H12 1.4623 -5.1281 2.3896 H 1 <0> 0.0543 29 H13 0.4756 -5.2097 0.9104 H 1 <0> 0.0551 30 H14 3.6683 1.1511 2.2746 H 1 <0> 0.4334 31 H15 1.3449 4.1541 0.8905 H 1 <0> 0.4303 @BOND 1 1 8 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 22 1 16 9 23 1 17 10 11 1 18 10 24 1 19 10 25 1 20 11 12 1 21 11 26 1 22 11 27 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 2 27 13 15 1 28 16 17 am 29 16 30 1 30 17 18 2 31 17 19 am 32 19 31 1 @MOLECULE ZINC00388545 16 16 0 0 0 SMALL USER_CHARGES 2,6-dihydroxybenzoic acid @ATOM 1 C1 1.3468 5.8367 0.0205 C.ar 1 <0> -0.1079 2 C2 1.3082 5.1576 -1.1831 C.ar 1 <0> -0.1592 3 C3 1.2543 3.7735 -1.2019 C.ar 1 <0> 0.1309 4 C4 1.2385 3.0608 0.0067 C.ar 1 <0> -0.1379 5 C5 1.2717 3.7607 1.2224 C.ar 1 <0> 0.1308 6 C6 1.3317 5.1447 1.2173 C.ar 1 <0> -0.1595 7 O1 1.2508 3.0844 2.3981 O.3 1 <0> -0.4893 8 C7 1.1815 1.5910 -0.0007 C.2 1 <0> 0.5088 9 O2 2.2097 0.9430 -0.0140 O.co2 1 <0> -0.6271 10 O3 1.2175 3.1096 -2.3843 O.3 1 <0> -0.4915 11 H1 1.3887 6.9159 0.0259 H 1 <0> 0.1246 12 H2 1.3205 5.7083 -2.1121 H 1 <0> 0.1256 13 H3 1.3621 5.6853 2.1518 H 1 <0> 0.1256 14 H4 2.1275 2.8538 2.7347 H 1 <0> 0.3870 15 H5 0.3241 2.9511 -2.7186 H 1 <0> 0.3896 16 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7504 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 14 1 14 8 9 2 15 8 16 1 16 10 15 1 @MOLECULE ZINC38141758 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1171 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1346 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0688 4 C3 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.0283 5 C4 -2.2591 -0.2043 1.0565 C.ar 1 <0> -0.0789 6 C5 -3.5560 -0.6827 1.0663 C.ar 1 <0> -0.1224 7 C6 -4.0056 -1.4823 0.0321 C.ar 1 <0> -0.1045 8 C7 -3.1585 -1.8029 -1.0121 C.ar 1 <0> -0.1215 9 C8 -1.8629 -1.3209 -1.0241 C.ar 1 <0> -0.1299 10 C9 -5.4191 -2.0047 0.0433 C.3 1 <0> -0.0688 11 C10 -6.3366 -1.0086 -0.6687 C.3 1 <0> -0.0917 12 C11 -5.9482 -0.9236 -2.1461 C.3 1 <0> -0.1490 13 C12 -7.7883 -1.4770 -0.5491 C.3 1 <0> -0.1463 14 C13 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5000 15 O1 0.1557 -1.2165 2.0272 O.co2 1 <0> -0.6863 16 O2 1.8959 -0.1939 1.4064 O.co2 1 <0> -0.6999 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0588 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0394 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0469 20 H5 -1.9079 0.4204 1.8645 H 1 <0> 0.1152 21 H6 -4.2179 -0.4322 1.8822 H 1 <0> 0.1106 22 H7 -3.5096 -2.4278 -1.8199 H 1 <0> 0.1100 23 H8 -1.2022 -1.5684 -1.8418 H 1 <0> 0.1111 24 H9 -5.4557 -2.9647 -0.4717 H 1 <0> 0.0650 25 H10 -5.7512 -2.1322 1.0737 H 1 <0> 0.0658 26 H11 -6.2328 -0.0260 -0.2086 H 1 <0> 0.0696 27 H12 -6.6019 -0.2140 -2.6534 H 1 <0> 0.0477 28 H13 -4.9140 -0.5899 -2.2313 H 1 <0> 0.0635 29 H14 -6.0521 -1.9062 -2.6062 H 1 <0> 0.0505 30 H15 -8.0650 -1.5376 0.5035 H 1 <0> 0.0526 31 H16 -8.4419 -0.7674 -1.0563 H 1 <0> 0.0514 32 H17 -7.8921 -2.4596 -1.0092 H 1 <0> 0.0524 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 22 1 18 9 23 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 1 23 11 13 1 24 11 26 1 25 12 27 1 26 12 28 1 27 12 29 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 2 32 14 16 1 @MOLECULE ZINC13513777 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2010 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3227 3 O1 0.0203 -0.6136 1.0447 O.2 1 <0> -0.4121 4 C3 -0.0001 -0.7403 -1.2893 C.2 1 <0> 0.2981 5 O2 -0.0183 -0.1308 -2.3319 O.2 1 <0> -0.3771 6 C4 0.0203 -2.2471 -1.2976 C.3 1 <0> 0.1060 7 H1 0.6922 -2.6106 -0.5200 H 1 <0> 0.1311 8 C5 -1.3965 -2.7867 -1.0530 C.3 1 <0> 0.1267 9 N1 -2.2539 -2.3580 -2.1674 N.pl3 1 <0> -0.7177 10 C6 -1.7867 -2.4899 -3.4657 C.2 1 <0> 0.4111 11 C7 -0.4306 -2.6731 -3.6971 C.2 1 <0> -0.0895 12 C8 0.0234 -2.8008 -5.0140 C.2 1 <0> 0.5472 13 O3 1.2107 -2.9626 -5.2523 O.2 1 <0> -0.5514 14 N2 -0.8802 -2.7417 -6.0164 N.am 1 <0> -0.6492 15 H2 -0.5877 -2.8273 -6.9373 H 1 <0> 0.4136 16 C9 -2.2002 -2.5628 -5.7373 C.2 1 <0> 0.6339 17 N3 -2.6337 -2.4416 -4.5007 N.2 1 <0> -0.5923 18 N4 -3.1011 -2.5069 -6.7706 N.pl3 1 <0> -0.8248 19 N5 0.4727 -2.7312 -2.6118 N.pl3 1 <0> -0.7175 20 H3 1.0042 1.8801 0.0026 H 1 <0> 0.1046 21 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0932 22 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0949 23 H6 -1.3719 -3.8754 -1.0063 H 1 <0> 0.0875 24 H7 -1.7849 -2.3872 -0.1161 H 1 <0> 0.1010 25 H8 -3.1343 -1.9883 -1.9966 H 1 <0> 0.4092 26 H9 -2.7944 -2.5946 -7.6866 H 1 <0> 0.4143 27 H10 -4.0446 -2.3798 -6.5851 H 1 <0> 0.4273 28 H11 1.3693 -3.0822 -2.7295 H 1 <0> 0.4104 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 6 1 9 6 7 1 10 6 19 1 11 6 8 1 12 8 9 1 13 8 23 1 14 8 24 1 15 9 10 1 16 9 25 1 17 10 17 1 18 10 11 2 19 11 12 1 20 11 19 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 16 1 25 16 17 2 26 16 18 1 27 18 26 1 28 18 27 1 29 19 28 1 @MOLECULE ZINC03830316 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0230 1.8412 0.0122 C.3 1 <0> -0.0846 2 C2 1.4861 2.1667 -0.0005 C.3 1 <0> 0.1235 3 H1 1.6783 3.0713 0.5764 H 1 <0> 0.1046 4 C3 2.3668 1.0216 0.5085 C.3 1 <0> 0.1210 5 H2 2.9840 1.3650 1.3387 H 1 <0> 0.1061 6 C4 1.5716 -0.2347 0.9242 C.3 1 <0> -0.0433 7 H3 1.3796 -0.2391 1.9971 H 1 <0> 0.1097 8 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2666 9 C5 2.2970 -1.5112 0.4938 C.3 1 <0> -0.1004 10 C6 1.5447 -2.7308 1.0302 C.3 1 <0> -0.1187 11 C7 2.2701 -4.0073 0.5998 C.3 1 <0> -0.0918 12 C8 1.5179 -5.2269 1.1362 C.3 1 <0> -0.1830 13 C9 2.2323 -6.4842 0.7123 C.2 1 <0> 0.4874 14 O1 3.2489 -6.4116 0.0432 O.co2 1 <0> -0.6995 15 O2 1.7938 -7.5740 1.0385 O.co2 1 <0> -0.7092 16 N1 3.2155 0.6837 -0.6450 N.am 1 <0> -0.7278 17 C10 2.8993 1.4871 -1.6699 C.2 1 <0> 0.7043 18 O3 3.4470 1.4266 -2.7538 O.2 1 <0> -0.5856 19 N2 1.9262 2.3530 -1.3922 N.am 1 <0> -0.7310 20 H4 -0.4977 2.2212 0.9168 H 1 <0> 0.1037 21 H5 -0.5148 2.2308 -0.8791 H 1 <0> 0.1141 22 H6 2.3355 -1.5579 -0.5945 H 1 <0> 0.0800 23 H7 3.3111 -1.5052 0.8933 H 1 <0> 0.0776 24 H8 1.5062 -2.6841 2.1185 H 1 <0> 0.0577 25 H9 0.5306 -2.7368 0.6307 H 1 <0> 0.0606 26 H10 2.3086 -4.0540 -0.4885 H 1 <0> 0.0591 27 H11 3.2842 -4.0012 0.9994 H 1 <0> 0.0585 28 H12 1.4793 -5.1802 2.2246 H 1 <0> 0.0543 29 H13 0.5038 -5.2329 0.7367 H 1 <0> 0.0547 30 H14 3.8947 -0.0087 -0.6610 H 1 <0> 0.4351 31 H15 1.5678 3.0059 -2.0136 H 1 <0> 0.4295 @BOND 1 1 8 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 22 1 16 9 23 1 17 10 11 1 18 10 24 1 19 10 25 1 20 11 12 1 21 11 26 1 22 11 27 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 2 27 13 15 1 28 16 17 am 29 16 30 1 30 17 18 2 31 17 19 am 32 19 31 1 @MOLECULE ZINC03870034 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -0.7532 1.5929 -1.2311 C.3 1 <0> -0.1510 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0666 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0684 4 C3 -0.7280 1.5798 1.2682 C.3 1 <0> 0.0850 5 H2 -1.7365 1.1674 1.2999 H 1 <0> 0.0718 6 C4 0.0527 1.1187 2.5029 C.3 1 <0> 0.1172 7 H3 0.0614 0.0295 2.5430 H 1 <0> 0.0826 8 C5 1.4901 1.6395 2.4084 C.3 1 <0> 0.0601 9 H4 2.0679 1.2699 3.2555 H 1 <0> 0.0675 10 C6 2.1197 1.1432 1.1041 C.3 1 <0> 0.2385 11 H5 2.1625 0.0541 1.1124 H 1 <0> 0.0566 12 O1 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3887 13 O2 3.4419 1.6713 0.9821 O.3 1 <0> -0.5424 14 O3 1.4821 3.0684 2.4213 O.3 1 <0> -0.5157 15 O4 -0.5671 1.6372 3.6814 O.3 1 <0> -0.5363 16 O5 -0.7947 3.0071 1.2510 O.3 1 <0> -0.5179 17 H6 -0.2434 1.2414 -2.1282 H 1 <0> 0.0726 18 H7 -1.7758 1.2157 -1.2231 H 1 <0> 0.0782 19 H8 -0.7678 2.6828 -1.2250 H 1 <0> 0.0712 20 H9 3.9018 1.3981 0.1765 H 1 <0> 0.3929 21 H10 2.3608 3.4672 2.3594 H 1 <0> 0.3760 22 H11 -0.1201 1.3896 4.5024 H 1 <0> 0.3789 23 H12 -1.2720 3.3694 0.4920 H 1 <0> 0.3678 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC38141759 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1161 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1322 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0665 4 C3 0.7309 -0.5033 1.2229 C.ar 1 <0> -0.0395 5 C4 0.2630 -0.1872 2.4847 C.ar 1 <0> -0.1030 6 C5 0.9315 -0.6452 3.6046 C.ar 1 <0> -0.1208 7 C6 2.0678 -1.4195 3.4627 C.ar 1 <0> -0.1043 8 C7 2.5353 -1.7363 2.2010 C.ar 1 <0> -0.1200 9 C8 1.8643 -1.2820 1.0811 C.ar 1 <0> -0.1243 10 C9 2.7973 -1.9179 4.6836 C.3 1 <0> -0.0680 11 C10 2.2317 -3.2785 5.0956 C.3 1 <0> -0.0934 12 C11 2.5261 -4.3059 4.0007 C.3 1 <0> -0.1501 13 C12 2.8845 -3.7270 6.4047 C.3 1 <0> -0.1454 14 C13 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5043 15 O1 -1.7102 -1.4919 -0.6684 O.co2 1 <0> -0.6985 16 O2 -2.2571 0.0185 0.7025 O.co2 1 <0> -0.6908 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0363 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0472 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0598 20 H5 -0.6248 0.4177 2.5955 H 1 <0> 0.1300 21 H6 0.5663 -0.3977 4.5903 H 1 <0> 0.1130 22 H7 3.4233 -2.3410 2.0902 H 1 <0> 0.1123 23 H8 2.2274 -1.5326 0.0953 H 1 <0> 0.1149 24 H9 3.8586 -2.0192 4.4567 H 1 <0> 0.0652 25 H10 2.6665 -1.2077 5.5001 H 1 <0> 0.0657 26 H11 1.1540 -3.1964 5.2365 H 1 <0> 0.0710 27 H12 2.1232 -5.2752 4.2942 H 1 <0> 0.0494 28 H13 2.0610 -3.9864 3.0682 H 1 <0> 0.0643 29 H14 3.6038 -4.3880 3.8598 H 1 <0> 0.0501 30 H15 2.6748 -2.9951 7.1847 H 1 <0> 0.0522 31 H16 2.4816 -4.6963 6.6982 H 1 <0> 0.0523 32 H17 3.9623 -3.8091 6.2637 H 1 <0> 0.0520 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 22 1 18 9 23 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 1 23 11 13 1 24 11 26 1 25 12 27 1 26 12 28 1 27 12 29 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 2 32 14 16 1 @MOLECULE ZINC03870035 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 2.1402 1.5015 1.2692 C.3 1 <0> -0.1536 2 C2 1.4185 1.9560 -0.0010 C.3 1 <0> 0.0574 3 H1 1.9425 1.5694 -0.8751 H 1 <0> 0.0875 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0894 5 H2 -0.5293 1.7772 0.9053 H 1 <0> 0.0748 6 C4 -0.7511 1.9336 -1.2347 C.3 1 <0> 0.1223 7 H3 -1.7901 1.6054 -1.2051 H 1 <0> 0.0696 8 C5 -0.6977 3.4643 -1.2553 C.3 1 <0> 0.0566 9 H4 -1.2241 3.8598 -0.3866 H 1 <0> 0.0855 10 C6 0.7643 3.9167 -1.2173 C.3 1 <0> 0.2318 11 H5 0.8073 5.0055 -1.1885 H 1 <0> 0.0996 12 O1 1.3963 3.3839 -0.0516 O.3 1 <0> -0.3902 13 O2 1.4401 3.4435 -2.3841 O.3 1 <0> -0.5492 14 O3 -1.3163 3.9477 -2.4493 O.3 1 <0> -0.5482 15 O4 -0.1182 1.4174 -2.4073 O.3 1 <0> -0.5313 16 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5439 17 H6 2.1562 0.4124 1.3082 H 1 <0> 0.0753 18 H7 3.1625 1.8798 1.2613 H 1 <0> 0.0713 19 H8 1.6163 1.8887 2.1431 H 1 <0> 0.0653 20 H9 2.3734 3.6929 -2.4264 H 1 <0> 0.3804 21 H10 -1.3140 4.9112 -2.5311 H 1 <0> 0.3869 22 H11 -0.5319 1.7000 -3.2343 H 1 <0> 0.3833 23 H12 0.4564 -0.3954 0.7607 H 1 <0> 0.3795 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC03830315 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0231 1.8519 0.0122 C.3 1 <0> -0.0656 2 C2 1.4826 2.1033 -0.0008 C.3 1 <0> 0.0968 3 H1 1.8892 1.8547 -0.9811 H 1 <0> 0.0971 4 C3 2.0740 1.1371 1.0718 C.3 1 <0> 0.1024 5 H2 1.5519 1.3683 2.0002 H 1 <0> 0.0731 6 C4 1.7093 -0.2768 0.6958 C.3 1 <0> -0.0185 7 H3 1.6708 -0.9206 1.5745 H 1 <0> 0.1210 8 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2592 9 C5 2.6726 -0.8360 -0.3531 C.3 1 <0> -0.1046 10 C6 2.3447 -2.3076 -0.6137 C.3 1 <0> -0.1200 11 C7 3.3081 -2.8668 -1.6625 C.3 1 <0> -0.0913 12 C8 2.9801 -4.3383 -1.9232 C.3 1 <0> -0.1833 13 C9 3.9290 -4.8891 -2.9562 C.2 1 <0> 0.4872 14 O1 4.7880 -4.1712 -3.4393 O.co2 1 <0> -0.7001 15 O2 3.8378 -6.0526 -3.3090 O.co2 1 <0> -0.7092 16 N1 3.4031 1.6588 1.1977 N.am 1 <0> -0.7247 17 C10 3.2771 3.0050 0.9867 C.2 1 <0> 0.7117 18 O3 4.1501 3.8117 1.2427 O.2 1 <0> -0.5609 19 N2 2.0648 3.3394 0.4698 N.am 1 <0> -0.7321 20 H4 -0.4860 2.2410 0.9191 H 1 <0> 0.1026 21 H5 -0.5032 2.2507 -0.8814 H 1 <0> 0.1176 22 H6 2.5690 -0.2711 -1.2795 H 1 <0> 0.0748 23 H7 3.6962 -0.7510 0.0118 H 1 <0> 0.0753 24 H8 2.4483 -2.8725 0.3127 H 1 <0> 0.0566 25 H9 1.3211 -2.3926 -0.9785 H 1 <0> 0.0635 26 H10 3.2045 -2.3018 -2.5889 H 1 <0> 0.0590 27 H11 4.3317 -2.7817 -1.2977 H 1 <0> 0.0575 28 H12 3.0838 -4.9032 -0.9968 H 1 <0> 0.0541 29 H13 1.9565 -4.4233 -2.2880 H 1 <0> 0.0553 30 H14 4.2154 1.1649 1.3905 H 1 <0> 0.4337 31 H15 1.6760 4.2269 0.4239 H 1 <0> 0.4302 @BOND 1 1 8 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 22 1 16 9 23 1 17 10 11 1 18 10 24 1 19 10 25 1 20 11 12 1 21 11 26 1 22 11 27 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 2 27 13 15 1 28 16 17 am 29 16 30 1 30 17 18 2 31 17 19 am 32 19 31 1 @MOLECULE ZINC03870036 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.8831 -0.5524 -3.5802 C.3 1 <0> -0.1536 2 C2 0.0719 -0.0245 -2.3952 C.3 1 <0> 0.0589 3 H1 0.0581 1.0652 -2.4207 H 1 <0> 0.0861 4 C3 -1.3614 -0.5554 -2.4806 C.3 1 <0> 0.0853 5 H2 -1.8339 -0.1840 -3.3900 H 1 <0> 0.0804 6 C4 -2.1503 -0.0720 -1.2598 C.3 1 <0> 0.1256 7 H3 -3.1557 -0.4924 -1.2855 H 1 <0> 0.0713 8 C5 -1.4341 -0.5342 0.0129 C.3 1 <0> 0.0592 9 H4 -1.4200 -1.6236 0.0478 H 1 <0> 0.0915 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2335 11 H5 0.5296 -0.3653 0.8848 H 1 <0> 0.0967 12 O1 0.6697 -0.4652 -1.1743 O.3 1 <0> -0.3861 13 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5527 14 O3 -2.1215 -0.0274 1.1586 O.3 1 <0> -0.5540 15 O4 -2.2283 1.3548 -1.2732 O.3 1 <0> -0.5423 16 O5 -1.3423 -1.9841 -2.5017 O.3 1 <0> -0.5557 17 H6 0.4264 -0.2170 -4.5113 H 1 <0> 0.0758 18 H7 1.9036 -0.1742 -3.5192 H 1 <0> 0.0712 19 H8 0.8972 -1.6420 -3.5542 H 1 <0> 0.0656 20 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3791 21 H10 -1.7191 -0.2778 2.0014 H 1 <0> 0.3849 22 H11 -2.7103 1.7294 -0.5232 H 1 <0> 0.3928 23 H12 -0.8585 -2.3600 -3.2499 H 1 <0> 0.3866 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC03870040 29 28 0 0 0 SMALL USER_CHARGES 2-amino-5-(1-carboxy-2-sulfanyl-ethyl)amino-5-oxo-pentanoic acid @ATOM 1 C1 -4.3135 -0.9602 -2.5825 C.3 1 <0> -0.1144 2 C2 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1492 3 C3 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5166 4 O1 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5337 5 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.6961 6 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.1189 7 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.1031 8 C5 -1.4165 2.8114 1.2733 C.3 1 <0> -0.0491 9 S1 -2.9997 3.6969 1.2856 S.3 1 <0> -0.2586 10 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4661 11 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6229 12 C7 -5.4628 -1.9702 -2.5826 C.3 1 <0> -0.0149 13 H2 -6.3208 -1.5443 -2.0624 H 1 <0> 0.1383 14 C8 -5.8469 -2.2940 -4.0034 C.2 1 <0> 0.4602 15 O3 -5.4491 -3.3113 -4.5198 O.co2 1 <0> -0.6196 16 H3 -4.5991 -0.0849 -3.1659 H 1 <0> 0.1188 17 H4 -3.4279 -1.4177 -3.0236 H 1 <0> 0.0923 18 H5 -3.7211 -1.4123 -0.5613 H 1 <0> 0.0810 19 H6 -4.8922 -0.0795 -0.7036 H 1 <0> 0.1025 20 H7 -2.8387 0.7030 0.8562 H 1 <0> 0.3946 21 H8 -1.3461 2.1807 2.1596 H 1 <0> 0.0824 22 H9 -0.5978 3.5309 1.2733 H 1 <0> 0.1071 23 H10 -2.9597 4.4191 2.4196 H 1 <0> 0.0783 24 H11 -5.7971 -3.8565 -1.8287 H 1 <0> 0.4295 25 H12 -4.2410 -3.6124 -2.3623 H 1 <0> 0.4362 26 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7560 27 O5 -6.6310 -1.4524 -4.6951 O.co2 1 <0> -0.7052 28 N2 -5.0295 -3.1885 -1.8762 N.4 1 <0> -0.6271 29 H13 -4.7412 -2.9411 -0.9223 H 1 <0> 0.4209 @BOND 1 1 2 1 2 1 12 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 20 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 23 1 19 10 11 2 20 10 26 1 21 12 13 1 22 12 14 1 23 12 28 1 24 14 15 2 25 14 27 1 26 24 28 1 27 25 28 1 28 28 29 1 @MOLECULE ZINC03869234 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1531 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1047 3 C3 0.8348 -0.5015 1.1553 C.2 1 <0> 0.5185 4 O1 0.4739 -0.2952 2.3015 O.co2 1 <0> -0.7504 5 O2 1.8695 -1.1103 0.9422 O.co2 1 <0> -0.6934 6 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.7312 7 P1 -0.2366 -1.4001 -2.2639 P.3 1 <0> 2.1659 8 O4 -0.7505 -2.6812 -1.5228 O.2 1 <0> -1.2145 9 O5 -1.4570 -0.6074 -2.8440 O.3 1 <0> -1.2145 10 O6 0.7167 -1.8208 -3.4338 O.3 1 <0> -1.1988 11 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.7415 12 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1649 13 O8 0.9548 4.2935 -1.1940 O.2 1 <0> -1.2122 14 O9 1.1965 4.2306 1.3521 O.3 1 <0> -1.2136 15 O10 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1952 16 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0208 17 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0166 18 H3 -1.0158 -0.3818 0.0993 H 1 <0> 0.0208 @BOND 1 1 2 1 2 1 11 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 6 1 7 2 18 1 8 3 4 2 9 3 5 1 10 6 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 11 12 1 15 12 13 2 16 12 14 1 17 12 15 1 @MOLECULE ZINC04536480 33 34 0 0 0 SMALL USER_CHARGES [2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -0.9462 7.5502 -2.8177 C.2 1 <0> -0.2971 2 C2 0.0033 6.5854 -2.7863 C.2 1 <0> 0.2328 3 N1 0.1527 5.8339 -1.6595 N.am 1 <0> -0.5145 4 C3 -0.6387 6.0449 -0.5918 C.2 1 <0> 0.6566 5 O1 -0.4943 5.3593 0.4068 O.2 1 <0> -0.5431 6 N2 -1.5733 6.9937 -0.6054 N.2 1 <0> -0.6066 7 C4 -1.7551 7.7498 -1.6802 C.2 1 <0> 0.4551 8 N3 -2.7270 8.7233 -1.6847 N.pl3 1 <0> -0.7568 9 C5 1.1762 4.7867 -1.6123 C.3 1 <0> 0.2710 10 H1 1.6485 4.6872 -2.5896 H 1 <0> 0.1305 11 C6 2.2397 5.1387 -0.5500 C.3 1 <0> 0.1497 12 H2 1.8353 5.8298 0.1896 H 1 <0> 0.0864 13 C7 2.5400 3.7544 0.0895 C.3 1 <0> 0.0677 14 H3 2.8649 3.8602 1.1245 H 1 <0> 0.0865 15 C8 1.1449 3.0852 0.0077 C.3 1 <0> 0.0535 16 H4 0.5238 3.4016 0.8457 H 1 <0> 0.1032 17 O2 0.5799 3.5412 -1.2318 O.3 1 <0> -0.3524 18 C9 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0772 19 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5606 20 O4 3.5038 3.0314 -0.6789 O.3 1 <0> -0.5221 21 O5 3.4108 5.6814 -1.1631 O.3 1 <0> -0.7227 22 P1 3.9670 7.1569 -0.8383 P.3 1 <0> 2.1155 23 O6 4.1752 7.2957 0.6204 O.2 1 <0> -1.1595 24 H5 -1.0816 8.1578 -3.7003 H 1 <0> 0.1560 25 H6 0.6356 6.4136 -3.6448 H 1 <0> 0.1744 26 H7 -2.3036 9.6163 -1.8376 H 1 <0> 0.3682 27 H8 -3.2820 8.8583 -0.9006 H 1 <0> 0.3661 28 H9 1.8401 1.2428 0.8812 H 1 <0> 0.0589 29 H10 1.8231 1.2523 -0.8987 H 1 <0> 0.0597 30 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3701 31 H12 3.6426 2.1220 -0.3806 H 1 <0> 0.3559 32 O7 5.3649 7.3841 -1.6040 O.3 1 <0> -1.1717 33 O8 2.8987 8.2544 -1.3347 O.3 1 <0> -1.1878 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 32 1 34 22 33 1 @MOLECULE ZINC00902054 22 21 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-isopropyl-butanedioic acid @ATOM 1 C1 0.8306 2.0302 0.4172 C.3 1 <0> -0.1310 2 C2 -0.1913 2.1656 1.5478 C.3 1 <0> -0.0837 3 C3 0.1382 3.4013 2.3877 C.3 1 <0> -0.1352 4 C4 -0.1405 0.9188 2.4332 C.3 1 <0> -0.1360 5 H1 0.8379 0.8505 2.9088 H 1 <0> 0.0527 6 C5 -0.3786 -0.3257 1.5756 C.3 1 <0> 0.0770 7 H2 0.3899 -0.3886 0.8052 H 1 <0> 0.0831 8 C6 -1.7353 -0.2359 0.9257 C.2 1 <0> 0.4567 9 O1 -2.6218 -0.9800 1.2725 O.co2 1 <0> -0.6402 10 O2 -0.3220 -1.4909 2.4010 O.3 1 <0> -0.5745 11 C7 -1.2086 1.0109 3.4923 C.2 1 <0> 0.4735 12 O3 -2.2120 1.6510 3.2843 O.co2 1 <0> -0.6238 13 H3 0.5318 1.2195 -0.2474 H 1 <0> 0.0626 14 H4 1.8118 1.8117 0.8385 H 1 <0> 0.0292 15 H5 0.8760 2.9628 -0.1451 H 1 <0> 0.0343 16 H6 -1.1902 2.2699 1.1242 H 1 <0> 0.1112 17 H7 0.1020 4.2895 1.7570 H 1 <0> 0.0351 18 H8 -0.5898 3.4977 3.1932 H 1 <0> 0.0567 19 H9 1.1370 3.2969 2.8113 H 1 <0> 0.0318 20 H10 -0.9795 -1.5029 3.1100 H 1 <0> 0.3825 21 O4 -1.9588 0.6708 -0.0385 O.co2 1 <0> -0.7694 22 O5 -1.0452 0.3819 4.6668 O.co2 1 <0> -0.7928 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 11 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 21 1 19 10 20 1 20 11 12 2 21 11 22 1 @MOLECULE ZINC13542964 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1896 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1079 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1012 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1111 5 H2 1.7635 -0.1305 1.2528 H 1 <0> 0.0725 6 C4 -0.0058 -0.0785 2.5273 C.3 1 <0> -0.1179 7 C5 -0.3348 -1.3834 3.3025 C.3 1 <0> -0.1170 8 C6 0.7230 -2.3653 2.7861 C.3 1 <0> -0.0852 9 H3 1.6923 -2.1504 3.2361 H 1 <0> 0.0719 10 C7 0.7458 -2.0359 1.2680 C.3 1 <0> -0.0484 11 C8 1.9646 -2.7198 0.6787 C.3 1 <0> -0.1015 12 C9 1.7460 -4.2345 0.8180 C.3 1 <0> -0.1214 13 C10 1.5196 -4.6417 2.2711 C.3 1 <0> -0.0668 14 H4 2.4341 -4.4623 2.8365 H 1 <0> 0.0673 15 C11 0.3858 -3.8374 2.9377 C.3 1 <0> -0.0754 16 H5 -0.5586 -4.0564 2.4394 H 1 <0> 0.0852 17 C12 0.3042 -4.1992 4.4237 C.3 1 <0> -0.1122 18 C13 -0.1074 -5.6666 4.5605 C.3 1 <0> -0.0975 19 C14 0.8683 -6.5237 3.7750 C.2 1 <0> -0.0198 20 C15 1.3835 -7.5916 4.3838 C.2 1 <0> -0.2447 21 C16 2.3198 -8.4645 3.6676 C.2 1 <0> 0.3885 22 O1 3.0885 -9.1957 4.2561 O.2 1 <0> -0.4586 23 C17 2.2760 -8.4054 2.1532 C.3 1 <0> -0.1667 24 C18 2.3318 -6.9321 1.7517 C.3 1 <0> -0.1071 25 C19 1.1838 -6.1372 2.3269 C.3 1 <0> -0.0243 26 C20 -0.0519 -6.3756 1.4568 C.3 1 <0> -0.1483 27 C21 -0.5247 -2.5692 0.6029 C.3 1 <0> -0.1539 28 O2 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5585 29 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0564 30 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0619 31 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0666 32 H9 0.6322 0.5655 3.1325 H 1 <0> 0.0640 33 H10 -0.9263 0.4441 2.2669 H 1 <0> 0.0660 34 H11 -0.2280 -1.2313 4.3766 H 1 <0> 0.0639 35 H12 -1.3378 -1.7340 3.0594 H 1 <0> 0.0681 36 H13 2.0668 -2.4546 -0.3736 H 1 <0> 0.0706 37 H14 2.8587 -2.4217 1.2262 H 1 <0> 0.0581 38 H15 0.8761 -4.5237 0.2283 H 1 <0> 0.0753 39 H16 2.6227 -4.7568 0.4351 H 1 <0> 0.0624 40 H17 1.2782 -4.0491 4.8893 H 1 <0> 0.0644 41 H18 -0.4361 -3.5661 4.9127 H 1 <0> 0.0712 42 H19 -0.0842 -5.9561 5.6111 H 1 <0> 0.0763 43 H20 -1.1138 -5.8022 4.1643 H 1 <0> 0.0837 44 H21 1.1117 -7.8141 5.4051 H 1 <0> 0.1333 45 H22 3.1325 -8.9356 1.7368 H 1 <0> 0.0923 46 H23 1.3504 -8.8532 1.7915 H 1 <0> 0.0997 47 H24 3.2788 -6.5083 2.0860 H 1 <0> 0.0694 48 H25 2.2741 -6.8572 0.6658 H 1 <0> 0.0813 49 H26 0.1625 -6.0754 0.4311 H 1 <0> 0.0708 50 H27 -0.3131 -7.4336 1.4787 H 1 <0> 0.0577 51 H28 -0.8855 -5.7876 1.8408 H 1 <0> 0.0634 52 H29 -0.5517 -2.2484 -0.4384 H 1 <0> 0.0698 53 H30 -0.5285 -3.6583 0.6479 H 1 <0> 0.0619 54 H31 -1.3988 -2.1809 1.1256 H 1 <0> 0.0510 55 H32 1.5879 -0.1667 -1.2470 H 1 <0> 0.3716 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 28 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 32 1 13 6 33 1 14 7 8 1 15 7 34 1 16 7 35 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 27 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 25 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 40 1 35 17 41 1 36 18 19 1 37 18 42 1 38 18 43 1 39 19 25 1 40 19 20 2 41 20 21 1 42 20 44 1 43 21 22 2 44 21 23 1 45 23 24 1 46 23 45 1 47 23 46 1 48 24 25 1 49 24 47 1 50 24 48 1 51 25 26 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 @MOLECULE ZINC27647165 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17R)-17-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 4.1450 -0.7263 -3.6672 C.3 1 <0> -0.1549 2 C2 3.5552 0.0608 -2.4953 C.3 1 <0> -0.1224 3 C3 3.8025 -0.7022 -1.1924 C.3 1 <0> -0.1137 4 C4 3.2127 0.0849 -0.0205 C.3 1 <0> 0.1219 5 H1 3.5621 1.1279 -0.0245 H 1 <0> 0.0481 6 C5 3.5677 -0.6139 1.2934 C.3 1 <0> -0.1341 7 C6 3.0933 0.2245 2.4524 C.2 1 <0> -0.1765 8 C7 2.3454 -0.3109 3.3852 C.2 1 <0> -0.1379 9 C8 2.0949 -1.7969 3.3897 C.3 1 <0> -0.0845 10 C9 2.4625 -2.3642 4.7366 C.2 1 <0> -0.1626 11 C10 1.6014 -3.1004 5.3944 C.2 1 <0> -0.1439 12 C11 0.3103 -3.5172 4.7383 C.3 1 <0> -0.0857 13 C12 0.1635 -5.0146 4.8245 C.2 1 <0> -0.1646 14 C13 -0.9263 -5.5380 5.3289 C.2 1 <0> -0.1411 15 C14 -2.1025 -4.6558 5.6599 C.3 1 <0> -0.0851 16 C15 -3.3399 -5.1967 4.9911 C.2 1 <0> -0.1731 17 C16 -4.4148 -5.4386 5.6997 C.2 1 <0> -0.1398 18 C17 -4.4719 -5.0245 7.1475 C.3 1 <0> -0.1053 19 C18 -5.7363 -4.1985 7.3923 C.3 1 <0> -0.0926 20 C19 -5.7942 -3.7780 8.8623 C.3 1 <0> -0.1585 21 C20 -7.0396 -2.9644 9.1033 C.2 1 <0> 0.4573 22 O1 -7.8025 -2.7435 8.1929 O.co2 1 <0> -0.6420 23 O2 -7.3012 -2.4852 10.3296 O.co2 1 <0> -0.7796 24 O3 1.7917 0.1492 -0.1570 O.3 1 <0> -0.5962 25 H2 3.9671 -0.1777 -4.6039 H 1 <0> 0.0535 26 H3 3.6647 -1.7143 -3.7241 H 1 <0> 0.0541 27 H4 5.2272 -0.8529 -3.5162 H 1 <0> 0.0520 28 H5 4.0355 1.0488 -2.4384 H 1 <0> 0.0574 29 H6 2.4730 0.1874 -2.6463 H 1 <0> 0.0699 30 H7 3.3222 -1.6902 -1.2492 H 1 <0> 0.0701 31 H8 4.8847 -0.8288 -1.0414 H 1 <0> 0.0737 32 H9 3.0787 -1.5986 1.3287 H 1 <0> 0.0867 33 H10 4.6582 -0.7436 1.3568 H 1 <0> 0.0749 34 H11 3.3750 1.2860 2.5151 H 1 <0> 0.1105 35 H12 1.9002 0.3242 4.1652 H 1 <0> 0.1129 36 H13 1.0308 -1.9900 3.1885 H 1 <0> 0.0877 37 H14 2.7078 -2.2744 2.6110 H 1 <0> 0.0821 38 H15 3.4538 -2.1601 5.1674 H 1 <0> 0.1091 39 H16 1.8208 -3.4143 6.4256 H 1 <0> 0.1120 40 H17 -0.5345 -3.0357 5.2527 H 1 <0> 0.0880 41 H18 0.3198 -3.2099 3.6821 H 1 <0> 0.0823 42 H19 0.9715 -5.6681 4.4638 H 1 <0> 0.1080 43 H20 -0.9829 -6.6214 5.5108 H 1 <0> 0.1102 44 H21 -2.2525 -4.6382 6.7495 H 1 <0> 0.0883 45 H22 -1.9077 -3.6347 5.3001 H 1 <0> 0.0811 46 H23 -3.3405 -5.3884 3.9079 H 1 <0> 0.1062 47 H24 -5.2758 -5.9440 5.2379 H 1 <0> 0.1095 48 H25 -4.4904 -5.9209 7.7848 H 1 <0> 0.0659 49 H26 -3.5860 -4.4197 7.3911 H 1 <0> 0.0719 50 H27 -5.7178 -3.3021 6.7550 H 1 <0> 0.0605 51 H28 -6.6223 -4.8033 7.1488 H 1 <0> 0.0603 52 H29 -5.8127 -4.6744 9.4996 H 1 <0> 0.0622 53 H30 -4.9082 -3.1732 9.1059 H 1 <0> 0.0618 54 H31 1.1902 0.6786 0.5966 H 1 <0> 0.4040 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 6 1 13 4 24 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 2 18 7 34 1 19 8 9 1 20 8 35 1 21 9 10 1 22 9 36 1 23 9 37 1 24 10 11 2 25 10 38 1 26 11 12 1 27 11 39 1 28 12 13 1 29 12 40 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 23 1 53 24 54 1 @MOLECULE ZINC05161652 20 21 0 0 0 SMALL USER_CHARGES indoline-5,6-diol @ATOM 1 C1 1.1765 2.0894 0.0020 C.ar 1 <0> -0.0704 2 C2 2.3821 1.4112 -0.0131 C.ar 1 <0> -0.1679 3 C3 2.4117 0.0261 -0.0208 C.ar 1 <0> 0.2054 4 C4 1.2074 -0.6803 -0.0131 C.ar 1 <0> -0.1961 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1291 6 C6 -0.0168 1.3875 0.0097 C.ar 1 <0> 0.0265 7 O1 -1.2027 2.0552 0.0189 O.3 1 <0> -0.4899 8 O2 -1.1667 -0.6992 0.0090 O.3 1 <0> -0.4931 9 N1 3.7227 -0.4610 -0.0360 N.pl3 1 <0> -0.7441 10 C7 4.6730 0.6543 -0.0390 C.3 1 <0> 0.1174 11 C8 3.8052 1.9232 -0.0239 C.3 1 <0> -0.0838 12 H1 1.1662 3.1693 0.0076 H 1 <0> 0.1321 13 H2 1.2177 -1.7603 -0.0194 H 1 <0> 0.1289 14 H3 -1.5412 2.2433 0.9050 H 1 <0> 0.3857 15 H4 -1.5128 -0.8955 -0.8723 H 1 <0> 0.3945 16 H5 3.9670 -1.3997 -0.0433 H 1 <0> 0.4139 17 H6 5.2861 0.6262 -0.9398 H 1 <0> 0.0695 18 H7 5.3044 0.6175 0.8487 H 1 <0> 0.0696 19 H8 3.9879 2.5194 -0.9179 H 1 <0> 0.0863 20 H9 4.0044 2.5116 0.8717 H 1 <0> 0.0865 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 11 1 5 2 3 ar 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 14 1 14 8 15 1 15 9 10 1 16 9 16 1 17 10 11 1 18 10 17 1 19 10 18 1 20 11 19 1 21 11 20 1 @MOLECULE ZINC13507190 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1669 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0225 3 N1 0.7106 -0.4894 1.1889 N.pl3 1 <0> -0.0148 4 O1 0.4814 -0.0019 2.2712 O.2 1 <0> -0.1595 5 O2 1.5246 -1.3774 1.0860 O.3 1 <0> -0.1645 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0735 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0980 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0876 9 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.1373 10 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1318 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 1 @MOLECULE ZINC04217580 29 30 0 0 0 SMALL USER_CHARGES 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid @ATOM 1 C1 2.2201 3.8257 -2.3751 C.ar 1 <0> -0.1567 2 C2 2.7630 4.1691 -3.5982 C.ar 1 <0> -0.0956 3 C3 3.9519 4.8805 -3.6540 C.ar 1 <0> 0.1022 4 C4 4.5940 5.2521 -2.4811 C.ar 1 <0> -0.0928 5 C5 4.0484 4.9133 -1.2581 C.ar 1 <0> -0.0942 6 C6 2.8588 4.2015 -1.2025 C.ar 1 <0> 0.1312 7 O1 2.3219 3.8675 0.0011 O.3 1 <0> -0.2378 8 C7 1.1555 3.1701 0.0081 C.ar 1 <0> 0.1154 9 C8 1.1751 1.7824 0.0004 C.ar 1 <0> -0.1024 10 C9 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0530 11 C10 -1.2196 1.7501 0.0174 C.ar 1 <0> -0.0106 12 C11 -1.2421 3.1326 0.0307 C.ar 1 <0> -0.0526 13 C12 -0.0575 3.8443 0.0233 C.ar 1 <0> -0.1022 14 I1 -0.0928 5.9390 0.0355 I 1 <0> -0.0204 15 C13 -2.5131 0.9769 0.0188 C.3 1 <0> -0.1355 16 C14 -2.9378 0.7109 1.4400 C.2 1 <0> 0.4661 17 O2 -2.2597 1.1085 2.3576 O.co2 1 <0> -0.6272 18 I2 3.0034 0.7597 -0.0218 I 1 <0> -0.0214 19 I3 6.3906 6.3263 -2.5654 I 1 <0> -0.0226 20 O3 4.4891 5.2136 -4.8581 O.3 1 <0> -0.4845 21 H1 1.2964 3.2678 -2.3318 H 1 <0> 0.1352 22 H2 2.2636 3.8796 -4.5110 H 1 <0> 0.1404 23 H3 4.5481 5.2021 -0.3452 H 1 <0> 0.1428 24 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1400 25 H5 -2.1863 3.6567 0.0426 H 1 <0> 0.1401 26 H6 -3.2839 1.5573 -0.4882 H 1 <0> 0.0853 27 H7 -2.3706 0.0295 -0.5012 H 1 <0> 0.0852 28 H8 5.0974 4.5516 -5.2141 H 1 <0> 0.3885 29 O4 -4.0694 0.0323 1.6866 O.co2 1 <0> -0.7626 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 18 1 18 10 11 ar 19 10 24 1 20 11 12 ar 21 11 15 1 22 12 13 ar 23 12 25 1 24 13 14 1 25 15 16 1 26 15 26 1 27 15 27 1 28 16 17 2 29 16 29 1 30 20 28 1 @MOLECULE ZINC01532556 17 16 0 0 0 SMALL USER_CHARGES 2,4-diamino-4-oxo-butanoic acid @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1564 2 C2 -2.4789 0.9344 0.0189 C.3 1 <0> 0.0020 3 H1 -2.3587 0.2472 0.8564 H 1 <0> 0.1451 4 C3 -3.7899 1.6653 0.1529 C.2 1 <0> 0.4564 5 O1 -4.4685 1.8730 -0.8250 O.co2 1 <0> -0.6118 6 H2 -3.1758 -0.5391 -1.2387 H 1 <0> 0.4343 7 H3 -2.5762 0.7935 -2.0327 H 1 <0> 0.4293 8 C4 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5168 9 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5616 10 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.8394 11 H4 -1.3916 2.5653 0.9126 H 1 <0> 0.1440 12 H5 -1.4000 2.5749 -0.8673 H 1 <0> 0.1172 13 H6 1.9900 1.4248 -0.0093 H 1 <0> 0.4098 14 H7 1.1304 2.8682 0.0067 H 1 <0> 0.4108 15 O3 -4.2038 2.0856 1.3586 O.co2 1 <0> -0.6989 16 N2 -2.4430 0.1685 -1.2394 N.4 1 <0> -0.6257 17 H8 -1.5306 -0.2942 -1.3270 H 1 <0> 0.4280 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 2 9 4 15 1 10 6 16 1 11 7 16 1 12 8 9 2 13 8 10 am 14 10 13 1 15 10 14 1 16 16 17 1 @MOLECULE ZINC27647171 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17S)-17-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 0.5997 2.9660 -1.9453 C.3 1 <0> -0.1549 2 C2 0.9539 1.4841 -1.8059 C.3 1 <0> -0.1226 3 C3 1.2079 0.8879 -3.1919 C.3 1 <0> -0.1136 4 C4 1.5620 -0.5940 -3.0525 C.3 1 <0> 0.1214 5 H1 0.8162 -1.1268 -2.4443 H 1 <0> 0.0513 6 C5 1.6938 -1.2198 -4.4424 C.3 1 <0> -0.1329 7 C6 1.9210 -2.7033 -4.3059 C.2 1 <0> -0.1730 8 C7 1.1583 -3.5455 -4.9579 C.2 1 <0> -0.1415 9 C8 0.1639 -3.0347 -5.9685 C.3 1 <0> -0.0852 10 C9 0.3792 -3.7369 -7.2844 C.2 1 <0> -0.1621 11 C10 -0.6269 -4.3193 -7.8883 C.2 1 <0> -0.1440 12 C11 -2.0263 -4.1491 -7.3555 C.3 1 <0> -0.0857 13 C12 -2.9271 -3.6559 -8.4584 C.2 1 <0> -0.1650 14 C13 -4.0354 -4.2973 -8.7350 C.2 1 <0> -0.1408 15 C14 -4.4994 -5.4195 -7.8425 C.3 1 <0> -0.0852 16 C15 -5.9215 -5.1650 -7.4138 C.2 1 <0> -0.1735 17 C16 -6.8370 -6.0827 -7.6036 C.2 1 <0> -0.1394 18 C17 -6.4417 -7.4506 -8.0972 C.3 1 <0> -0.1054 19 C18 -7.0227 -8.5164 -7.1659 C.3 1 <0> -0.0925 20 C19 -6.6214 -9.9052 -7.6670 C.3 1 <0> -0.1585 21 C20 -7.1938 -10.9550 -6.7497 C.2 1 <0> 0.4573 22 O1 -7.8548 -10.6262 -5.7933 O.co2 1 <0> -0.6421 23 O2 -6.9692 -12.2554 -6.9952 O.co2 1 <0> -0.7794 24 O3 2.8009 -0.7238 -2.3522 O.3 1 <0> -0.5982 25 H2 0.4171 3.3946 -0.9488 H 1 <0> 0.0537 26 H3 -0.3060 3.0702 -2.5609 H 1 <0> 0.0531 27 H4 1.4333 3.4985 -2.4264 H 1 <0> 0.0532 28 H5 1.8596 1.3799 -1.1903 H 1 <0> 0.0688 29 H6 0.1203 0.9515 -1.3248 H 1 <0> 0.0589 30 H7 0.3023 0.9922 -3.8075 H 1 <0> 0.0751 31 H8 2.0415 1.4204 -3.6730 H 1 <0> 0.0693 32 H9 0.7710 -1.0412 -5.0139 H 1 <0> 0.0846 33 H10 2.5455 -0.7654 -4.9699 H 1 <0> 0.0766 34 H11 2.7273 -3.0790 -3.6588 H 1 <0> 0.1104 35 H12 1.2437 -4.6256 -4.7677 H 1 <0> 0.1132 36 H13 -0.8572 -3.2322 -5.6103 H 1 <0> 0.0868 37 H14 0.3020 -1.9518 -6.1038 H 1 <0> 0.0822 38 H15 1.3811 -3.7604 -7.7378 H 1 <0> 0.1098 39 H16 -0.4503 -4.9325 -8.7843 H 1 <0> 0.1124 40 H17 -2.3972 -5.1157 -6.9838 H 1 <0> 0.0881 41 H18 -2.0193 -3.4183 -6.5334 H 1 <0> 0.0815 42 H19 -2.6540 -2.7574 -9.0312 H 1 <0> 0.1082 43 H20 -4.6273 -4.0168 -9.6187 H 1 <0> 0.1104 44 H21 -4.4468 -6.3708 -8.3922 H 1 <0> 0.0885 45 H22 -3.8526 -5.4730 -6.9543 H 1 <0> 0.0810 46 H23 -6.1909 -4.2088 -6.9415 H 1 <0> 0.1060 47 H24 -7.8942 -5.8548 -7.4027 H 1 <0> 0.1096 48 H25 -6.8323 -7.6003 -9.1146 H 1 <0> 0.0661 49 H26 -5.3449 -7.5331 -8.1097 H 1 <0> 0.0719 50 H27 -6.6321 -8.3667 -6.1485 H 1 <0> 0.0604 51 H28 -8.1195 -8.4339 -7.1534 H 1 <0> 0.0603 52 H29 -7.0119 -10.0549 -8.6844 H 1 <0> 0.0623 53 H30 -5.5246 -9.9877 -7.6795 H 1 <0> 0.0618 54 H31 3.2196 -1.7218 -2.1556 H 1 <0> 0.4014 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 6 1 13 4 24 1 14 6 7 1 15 6 32 1 16 6 33 1 17 7 8 2 18 7 34 1 19 8 9 1 20 8 35 1 21 9 10 1 22 9 36 1 23 9 37 1 24 10 11 2 25 10 38 1 26 11 12 1 27 11 39 1 28 12 13 1 29 12 40 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 23 1 53 24 54 1 @MOLECULE ZINC02035882 33 34 0 0 0 SMALL USER_CHARGES [2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -2.3735 5.9265 1.6266 C.2 1 <0> -0.3518 2 C2 -2.0998 4.8322 0.8775 C.2 1 <0> 0.2080 3 N1 -2.2551 3.5940 1.4248 N.am 1 <0> -0.5252 4 C3 -2.6655 3.4608 2.6994 C.2 1 <0> 0.5931 5 O1 -2.7947 2.3447 3.1746 O.2 1 <0> -0.3722 6 N2 -2.9334 4.5275 3.4506 N.2 1 <0> -0.5316 7 C4 -2.8017 5.7526 2.9588 C.2 1 <0> 0.4264 8 N3 -3.0817 6.8469 3.7439 N.pl3 1 <0> -0.7600 9 C5 -1.9680 2.4018 0.6233 C.3 1 <0> 0.2800 10 H1 -2.8539 1.7707 0.5525 H 1 <0> 0.1123 11 C6 -0.7881 1.6100 1.2374 C.3 1 <0> 0.1456 12 H2 -0.1562 2.2659 1.8363 H 1 <0> 0.0761 13 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0618 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0936 15 C8 -0.8112 1.6230 -1.2004 C.3 1 <0> 0.0560 16 H4 -1.5197 0.8725 -1.5509 H 1 <0> 0.0901 17 O2 -1.5130 2.7793 -0.6943 O.3 1 <0> -0.3701 18 C9 0.1390 2.0283 -2.3290 C.3 1 <0> 0.0820 19 O3 -0.6209 2.4117 -3.4768 O.3 1 <0> -0.5659 20 O4 1.3192 1.6034 -0.0019 O.3 1 <0> -0.5403 21 O5 -1.2712 0.5209 2.0263 O.3 1 <0> -0.7260 22 P1 -0.8800 0.3185 3.5749 P.3 1 <0> 2.1215 23 O6 -1.2157 1.5446 4.3328 O.2 1 <0> -1.1174 24 H5 -2.2614 6.9172 1.2116 H 1 <0> 0.1389 25 H6 -1.7658 4.9396 -0.1440 H 1 <0> 0.1656 26 H7 -4.0359 6.8088 4.0407 H 1 <0> 0.3593 27 H8 -2.9845 7.7414 3.3815 H 1 <0> 0.3648 28 H9 0.7532 2.8677 -2.0029 H 1 <0> 0.0667 29 H10 0.7814 1.1853 -2.5835 H 1 <0> 0.0623 30 H11 -0.0821 2.6817 -4.2330 H 1 <0> 0.3744 31 H12 1.8419 1.3296 -0.7680 H 1 <0> 0.3629 32 O7 -1.7025 -0.9272 4.1779 O.3 1 <0> -1.1787 33 O8 0.6990 0.0282 3.6960 O.3 1 <0> -1.2020 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 32 1 34 22 33 1 @MOLECULE ZINC06129939 88 91 0 0 0 SMALL USER_CHARGES [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate @ATOM 1 C1 1.3645 3.8510 1.6948 C.3 1 <0> -0.1540 2 C2 1.4127 2.3226 1.7458 C.3 1 <0> -0.1245 3 C3 0.0060 1.7606 1.5313 C.3 1 <0> -0.1107 4 C4 0.0541 0.2322 1.5824 C.3 1 <0> -0.1151 5 C5 -1.3315 -0.3214 1.3711 C.2 1 <0> 0.4588 6 O1 -2.2620 0.4294 1.1974 O.2 1 <0> -0.5062 7 O2 -1.5318 -1.6487 1.3758 O.3 1 <0> -0.3551 8 C6 -2.8923 -2.1107 1.1660 C.3 1 <0> 0.0944 9 H1 -3.4255 -1.3973 0.5376 H 1 <0> 0.0854 10 C7 -2.8665 -3.4766 0.4779 C.3 1 <0> -0.1182 11 C8 -4.2962 -3.9268 0.1712 C.3 1 <0> -0.1035 12 C9 -5.0674 -4.0978 1.4832 C.3 1 <0> -0.0131 13 C10 -6.4945 -4.5232 1.1811 C.3 1 <0> -0.0659 14 H2 -6.8494 -3.9504 0.3244 H 1 <0> 0.0643 15 C11 -6.5248 -6.0046 0.8155 C.3 1 <0> -0.1207 16 C12 -7.9585 -6.5034 0.5765 C.3 1 <0> -0.1060 17 C13 -8.7456 -6.2242 1.8428 C.3 1 <0> -0.0551 18 C14 -8.8089 -4.6823 2.0095 C.3 1 <0> -0.0829 19 H3 -9.1498 -4.2137 1.0863 H 1 <0> 0.0726 20 C15 -7.4120 -4.2107 2.3713 C.3 1 <0> -0.0699 21 H4 -7.0596 -4.7264 3.2647 H 1 <0> 0.0836 22 C16 -7.4227 -2.6926 2.5821 C.3 1 <0> -0.0841 23 C17 -6.0129 -2.2171 2.7815 C.2 1 <0> -0.1460 24 C18 -4.9811 -2.8302 2.2802 C.2 1 <0> -0.1079 25 C19 -3.6040 -2.2329 2.5167 C.3 1 <0> -0.0980 26 C20 -9.8686 -4.5315 3.1064 C.3 1 <0> -0.1165 27 C21 -10.9424 -5.5768 2.6981 C.3 1 <0> -0.1206 28 C22 -10.2143 -6.6363 1.8339 C.3 1 <0> -0.0720 29 H5 -10.6034 -6.6253 0.8158 H 1 <0> 0.0691 30 C23 -10.3784 -8.0270 2.4503 C.3 1 <0> -0.0844 31 H6 -9.9257 -8.0407 3.4418 H 1 <0> 0.0752 32 C24 -9.6894 -9.0637 1.5607 C.3 1 <0> -0.1540 33 C25 -11.8669 -8.3617 2.5646 C.3 1 <0> -0.1175 34 C26 -12.0350 -9.6963 3.2936 C.3 1 <0> -0.1219 35 C27 -13.5236 -10.0311 3.4079 C.3 1 <0> -0.1151 36 C28 -13.6917 -11.3657 4.1369 C.3 1 <0> -0.0982 37 C29 -15.1800 -11.6401 4.3617 C.3 1 <0> -0.1490 38 C30 -13.0881 -12.4885 3.2908 C.3 1 <0> -0.1493 39 C31 -8.0332 -6.8478 3.0447 C.3 1 <0> -0.1514 40 C32 -4.3967 -5.2135 2.2871 C.3 1 <0> -0.1504 41 H7 0.9901 4.1704 0.7222 H 1 <0> 0.0552 42 H8 0.7025 4.2201 2.4781 H 1 <0> 0.0551 43 H9 2.3667 4.2514 1.8476 H 1 <0> 0.0562 44 H10 1.7872 2.0032 2.7184 H 1 <0> 0.0643 45 H11 2.0748 1.9536 0.9625 H 1 <0> 0.0644 46 H12 -0.3685 2.0800 0.5588 H 1 <0> 0.0718 47 H13 -0.6561 2.1296 2.3146 H 1 <0> 0.0717 48 H14 0.7162 -0.1368 0.7991 H 1 <0> 0.1055 49 H15 0.4286 -0.0872 2.5549 H 1 <0> 0.1054 50 H16 -2.3019 -3.4038 -0.4516 H 1 <0> 0.0724 51 H17 -2.3902 -4.2045 1.1347 H 1 <0> 0.0797 52 H18 -4.2717 -4.8768 -0.3627 H 1 <0> 0.0771 53 H19 -4.7899 -3.1757 -0.4455 H 1 <0> 0.0655 54 H20 -5.9393 -6.1588 -0.0909 H 1 <0> 0.0593 55 H21 -6.0791 -6.5800 1.6269 H 1 <0> 0.0751 56 H22 -8.4029 -5.9683 -0.2627 H 1 <0> 0.0600 57 H23 -7.9499 -7.5739 0.3714 H 1 <0> 0.0668 58 H24 -7.8601 -2.2070 1.7098 H 1 <0> 0.0737 59 H25 -8.0124 -2.4520 3.4667 H 1 <0> 0.0703 60 H26 -5.8494 -1.3132 3.3496 H 1 <0> 0.1035 61 H27 -3.0300 -2.8834 3.1766 H 1 <0> 0.0807 62 H28 -3.7039 -1.2465 2.9696 H 1 <0> 0.0722 63 H29 -9.4491 -4.7709 4.0835 H 1 <0> 0.0659 64 H30 -10.2882 -3.5255 3.1015 H 1 <0> 0.0615 65 H31 -11.3652 -6.0454 3.5868 H 1 <0> 0.0658 66 H32 -11.7303 -5.0967 2.1178 H 1 <0> 0.0601 67 H33 -10.0981 -9.0059 0.5519 H 1 <0> 0.0514 68 H34 -8.6185 -8.8626 1.5310 H 1 <0> 0.0611 69 H35 -9.8607 -10.0611 1.9655 H 1 <0> 0.0535 70 H36 -12.3742 -7.5757 3.1241 H 1 <0> 0.0628 71 H37 -12.3004 -8.4354 1.5672 H 1 <0> 0.0583 72 H38 -11.5278 -10.4823 2.7341 H 1 <0> 0.0659 73 H39 -11.6016 -9.6226 4.2910 H 1 <0> 0.0581 74 H40 -14.0308 -9.2451 3.9674 H 1 <0> 0.0594 75 H41 -13.9571 -10.1047 2.4105 H 1 <0> 0.0601 76 H42 -13.1811 -11.3210 5.0989 H 1 <0> 0.0675 77 H43 -15.6905 -11.6848 3.3997 H 1 <0> 0.0535 78 H44 -15.2997 -12.5909 4.8810 H 1 <0> 0.0534 79 H45 -15.6100 -10.8402 4.9645 H 1 <0> 0.0532 80 H46 -13.5987 -12.5332 2.3288 H 1 <0> 0.0531 81 H47 -12.0278 -12.2930 3.1307 H 1 <0> 0.0561 82 H48 -13.2079 -13.4393 3.8102 H 1 <0> 0.0519 83 H49 -7.0274 -6.4353 3.1251 H 1 <0> 0.0622 84 H50 -8.5913 -6.6243 3.9539 H 1 <0> 0.0545 85 H51 -7.9733 -7.9279 2.9114 H 1 <0> 0.0597 86 H52 -4.9114 -5.3343 3.2404 H 1 <0> 0.0558 87 H53 -4.4476 -6.1466 1.7260 H 1 <0> 0.0660 88 H54 -3.3535 -4.9545 2.4678 H 1 <0> 0.0570 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 1 12 4 48 1 13 4 49 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 9 1 18 8 25 1 19 8 10 1 20 10 11 1 21 10 50 1 22 10 51 1 23 11 12 1 24 11 52 1 25 11 53 1 26 12 24 1 27 12 13 1 28 12 40 1 29 13 14 1 30 13 20 1 31 13 15 1 32 15 16 1 33 15 54 1 34 15 55 1 35 16 17 1 36 16 56 1 37 16 57 1 38 17 28 1 39 17 18 1 40 17 39 1 41 18 19 1 42 18 20 1 43 18 26 1 44 20 21 1 45 20 22 1 46 22 23 1 47 22 58 1 48 22 59 1 49 23 24 2 50 23 60 1 51 24 25 1 52 25 61 1 53 25 62 1 54 26 27 1 55 26 63 1 56 26 64 1 57 27 28 1 58 27 65 1 59 27 66 1 60 28 29 1 61 28 30 1 62 30 31 1 63 30 32 1 64 30 33 1 65 32 67 1 66 32 68 1 67 32 69 1 68 33 34 1 69 33 70 1 70 33 71 1 71 34 35 1 72 34 72 1 73 34 73 1 74 35 36 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 86 39 83 1 87 39 84 1 88 39 85 1 89 40 86 1 90 40 87 1 91 40 88 1 @MOLECULE ZINC06184878 35 35 0 0 0 SMALL USER_CHARGES 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -2.6818 1.6436 -2.5364 C.3 1 <0> 0.0890 2 C2 -2.0534 1.0996 -1.2518 C.3 1 <0> 0.1134 3 H1 -2.0653 0.0099 -1.2744 H 1 <0> 0.0785 4 C3 -2.8527 1.5941 -0.0433 C.3 1 <0> 0.0908 5 H2 -3.8709 1.2087 -0.0976 H 1 <0> 0.0734 6 C4 -2.1829 1.0953 1.2408 C.3 1 <0> 0.0786 7 H3 -2.2045 0.0058 1.2638 H 1 <0> 0.0778 8 C5 -0.7297 1.5798 1.2672 C.3 1 <0> 0.0657 9 H4 -0.2293 1.1832 2.1506 H 1 <0> 0.0693 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2249 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0568 12 O1 -0.7043 1.5594 -1.1494 O.3 1 <0> -0.3704 13 O2 1.3278 1.5807 -0.0021 O.3 1 <0> -0.3519 14 C7 2.1221 1.0852 -1.0818 C.3 1 <0> 0.0351 15 C8 3.5299 1.6779 -0.9931 C.3 1 <0> 0.1107 16 H6 3.9518 1.4666 -0.0105 H 1 <0> 0.1120 17 C9 4.4152 1.0532 -2.0733 C.3 1 <0> 0.0478 18 O3 5.7572 1.5188 -1.9174 O.3 1 <0> -0.5614 19 O4 3.4647 3.0918 -1.1895 O.3 1 <0> -0.5424 20 O5 -0.7032 3.0081 1.3027 O.3 1 <0> -0.5231 21 O6 -2.8813 1.6113 2.3757 O.3 1 <0> -0.5477 22 O7 -2.8824 3.0228 -0.0426 O.3 1 <0> -0.5285 23 O8 -2.0070 1.0903 -3.6680 O.3 1 <0> -0.5706 24 H7 -3.7356 1.3671 -2.5707 H 1 <0> 0.0639 25 H8 -2.5903 2.7296 -2.5539 H 1 <0> 0.0700 26 H9 2.1809 -0.0015 -1.0208 H 1 <0> 0.0608 27 H10 1.6663 1.3718 -2.0295 H 1 <0> 0.0706 28 H11 4.3938 -0.0324 -1.9777 H 1 <0> 0.0570 29 H12 4.0437 1.3386 -3.0575 H 1 <0> 0.0534 30 H13 6.3754 1.1626 -2.5701 H 1 <0> 0.3831 31 H14 3.0984 3.3536 -2.0453 H 1 <0> 0.3747 32 H15 0.1874 3.3847 1.3157 H 1 <0> 0.3831 33 H16 -2.5103 1.3349 3.2249 H 1 <0> 0.3866 34 H17 -3.3734 3.4056 0.6973 H 1 <0> 0.3849 35 H18 -2.3536 1.3921 -4.5188 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 20 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 17 1 26 15 19 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 35 23 35 1 @MOLECULE ZINC00895081 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1911 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4909 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6418 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.7598 5 C3 1.4170 2.0324 -0.0006 C.3 1 <0> 0.1037 6 C4 1.3994 3.5564 0.1335 C.3 1 <0> -0.1923 7 C5 2.8132 4.0780 0.1228 C.2 1 <0> 0.4911 8 O3 3.7482 3.3027 0.0177 O.co2 1 <0> -0.6435 9 O4 3.0220 5.2753 0.2193 O.co2 1 <0> -0.7595 10 C6 2.1814 1.4354 1.1529 C.2 1 <0> 0.5668 11 O5 3.1755 0.7618 0.9419 O.co2 1 <0> -0.6655 12 O6 1.8058 1.6261 2.2970 O.co2 1 <0> -0.7555 13 O7 2.0493 1.6696 -1.2297 O.3 1 <0> -0.5014 14 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0253 15 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0509 16 H3 0.8465 3.9881 -0.7007 H 1 <0> 0.0248 17 H4 0.9171 3.8331 1.0711 H 1 <0> 0.0525 18 H5 1.6098 2.0202 -2.0165 H 1 <0> 0.3045 @BOND 1 1 2 1 2 1 5 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 5 6 1 8 5 10 1 9 5 13 1 10 6 7 1 11 6 16 1 12 6 17 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 17 13 18 1 @MOLECULE ZINC03860325 72 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0196 0.9197 0.2971 C.3 1 <0> -0.1572 2 C2 -0.0256 -0.5685 -0.0553 C.3 1 <0> -0.0832 3 H1 -1.0636 -0.8918 -0.1343 H 1 <0> 0.0747 4 C3 0.6774 -1.3735 1.0395 C.3 1 <0> -0.1164 5 C4 -0.1033 -1.2437 2.3489 C.3 1 <0> -0.1219 6 C5 0.5997 -2.0487 3.4438 C.3 1 <0> -0.1151 7 C6 -0.1810 -1.9188 4.7532 C.3 1 <0> -0.0982 8 C7 0.4502 -2.8217 5.8149 C.3 1 <0> -0.1490 9 C8 -0.1397 -0.4655 5.2296 C.3 1 <0> -0.1493 10 C9 0.6831 -0.7979 -1.3918 C.3 1 <0> -0.0711 11 H2 1.7266 -0.4903 -1.3241 H 1 <0> 0.0708 12 C10 0.5867 -2.2904 -1.8037 C.3 1 <0> -0.1188 13 C11 -0.0906 -2.3142 -3.2032 C.3 1 <0> -0.1166 14 C12 0.2262 -0.9224 -3.7557 C.3 1 <0> -0.0594 15 H3 1.2653 -0.8602 -4.0788 H 1 <0> 0.0835 16 C13 -0.0218 -0.0343 -2.5014 C.3 1 <0> -0.0513 17 C14 0.4497 1.3632 -2.8275 C.3 1 <0> -0.1096 18 C15 -0.5091 1.9392 -3.8839 C.3 1 <0> -0.1143 19 C16 -0.5533 1.0716 -5.1397 C.3 1 <0> -0.0381 20 H4 0.4304 1.1638 -5.6001 H 1 <0> 0.0676 21 C17 -0.6961 -0.3974 -4.8192 C.2 1 <0> -0.0759 22 C18 -1.5680 -1.1928 -5.4057 C.2 1 <0> -0.1383 23 C19 -2.4708 -0.6814 -6.4413 C.2 1 <0> -0.1200 24 C20 -2.4463 0.5947 -6.7877 C.2 1 <0> -0.1016 25 C21 -1.5324 1.6145 -6.1413 C.3 1 <0> -0.0093 26 C22 -0.8100 2.3920 -7.2458 C.3 1 <0> -0.1051 27 C23 -1.8425 2.9982 -8.1984 C.3 1 <0> -0.1143 28 C24 -2.6345 1.8804 -8.8793 C.3 1 <0> 0.1095 29 H5 -1.9461 1.2027 -9.3843 H 1 <0> 0.0499 30 C25 -3.4022 1.0692 -7.8678 C.3 1 <0> -0.1175 31 O1 -3.5328 2.4470 -9.8353 O.3 1 <0> -0.5676 32 C26 -2.3978 2.6378 -5.4031 C.3 1 <0> -0.1531 33 C27 -1.5228 0.0095 -2.2080 C.3 1 <0> -0.1527 34 H6 1.0576 1.2429 0.3760 H 1 <0> 0.0521 35 H7 -0.4812 1.4931 -0.4829 H 1 <0> 0.0646 36 H8 -0.4852 1.0831 1.2492 H 1 <0> 0.0536 37 H9 0.7235 -2.4223 0.7465 H 1 <0> 0.0619 38 H10 1.6882 -0.9906 1.1797 H 1 <0> 0.0589 39 H11 -0.1494 -0.1948 2.6420 H 1 <0> 0.0660 40 H12 -1.1142 -1.6266 2.2087 H 1 <0> 0.0583 41 H13 0.6458 -3.0975 3.1507 H 1 <0> 0.0595 42 H14 1.6106 -1.6658 3.5840 H 1 <0> 0.0602 43 H15 -1.2162 -2.2185 4.5902 H 1 <0> 0.0675 44 H16 1.4855 -2.5220 5.9779 H 1 <0> 0.0535 45 H17 -0.1059 -2.7292 6.7478 H 1 <0> 0.0534 46 H18 0.4208 -3.8571 5.4755 H 1 <0> 0.0532 47 H19 0.8955 -0.1658 5.3926 H 1 <0> 0.0532 48 H20 -0.5894 0.1777 4.4732 H 1 <0> 0.0561 49 H21 -0.6959 -0.3730 6.1625 H 1 <0> 0.0520 50 H22 1.5834 -2.7275 -1.8627 H 1 <0> 0.0623 51 H23 -0.0212 -2.8388 -1.0842 H 1 <0> 0.0670 52 H24 0.3489 -3.0885 -3.8319 H 1 <0> 0.0638 53 H25 -1.1671 -2.4565 -3.1090 H 1 <0> 0.0714 54 H26 0.4259 1.9809 -1.9298 H 1 <0> 0.0724 55 H27 1.4632 1.3282 -3.2272 H 1 <0> 0.0614 56 H28 -1.5110 2.0006 -3.4589 H 1 <0> 0.0774 57 H29 -0.1778 2.9415 -4.1558 H 1 <0> 0.0648 58 H30 -1.6178 -2.2332 -5.1203 H 1 <0> 0.1155 59 H31 -3.1632 -1.3537 -6.9261 H 1 <0> 0.1130 60 H32 -0.2149 3.1889 -6.7998 H 1 <0> 0.0738 61 H33 -0.1575 1.7164 -7.7988 H 1 <0> 0.0645 62 H34 -2.5248 3.6354 -7.6359 H 1 <0> 0.0764 63 H35 -1.3319 3.5937 -8.9552 H 1 <0> 0.0723 64 H36 -3.8835 0.2102 -8.3353 H 1 <0> 0.0747 65 H37 -4.1581 1.7204 -7.4289 H 1 <0> 0.0790 66 H38 -4.0688 1.7943 -10.3064 H 1 <0> 0.3784 67 H39 -1.7645 3.4333 -5.0105 H 1 <0> 0.0656 68 H40 -3.1277 3.0614 -6.0930 H 1 <0> 0.0576 69 H41 -2.9177 2.1476 -4.5800 H 1 <0> 0.0569 70 H42 -1.7040 0.6349 -1.3338 H 1 <0> 0.0610 71 H43 -2.0490 0.4251 -3.0674 H 1 <0> 0.0622 72 H44 -1.8847 -1.0001 -2.0138 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 43 1 20 8 44 1 21 8 45 1 22 8 46 1 23 9 47 1 24 9 48 1 25 9 49 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 50 1 31 12 51 1 32 13 14 1 33 13 52 1 34 13 53 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 33 1 40 17 18 1 41 17 54 1 42 17 55 1 43 18 19 1 44 18 56 1 45 18 57 1 46 19 20 1 47 19 25 1 48 19 21 1 49 21 22 2 50 22 23 1 51 22 58 1 52 23 24 2 53 23 59 1 54 24 30 1 55 24 25 1 56 25 26 1 57 25 32 1 58 26 27 1 59 26 60 1 60 26 61 1 61 27 28 1 62 27 62 1 63 27 63 1 64 28 29 1 65 28 30 1 66 28 31 1 67 30 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 33 72 1 @MOLECULE ZINC06184881 35 35 0 0 0 SMALL USER_CHARGES 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.4991 2.2309 1.0294 C.3 1 <0> 0.0898 2 C2 2.0981 1.6247 1.1335 C.3 1 <0> 0.1144 3 H1 1.6161 1.9777 2.0452 H 1 <0> 0.0766 4 C3 2.2039 0.0979 1.1702 C.3 1 <0> 0.0903 5 H2 2.7222 -0.2529 0.2777 H 1 <0> 0.0868 6 C4 0.7956 -0.5028 1.2136 C.3 1 <0> 0.0826 7 H3 0.2947 -0.1921 2.1305 H 1 <0> 0.0813 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0605 9 H4 -1.0188 -0.3825 0.0532 H 1 <0> 0.0779 10 C6 -0.0187 1.5267 0.0104 C.3 1 <0> 0.2224 11 H5 -0.5286 1.8784 0.9073 H 1 <0> 0.0634 12 O1 1.3225 2.0200 0.0003 O.3 1 <0> -0.3745 13 O2 -0.7094 2.0003 -1.1474 O.3 1 <0> -0.3519 14 C7 -0.8847 3.4181 -1.1802 C.3 1 <0> 0.0341 15 C8 -1.6318 3.8102 -2.4566 C.3 1 <0> 0.1106 16 H6 -2.5680 3.2551 -2.5147 H 1 <0> 0.1126 17 C9 -1.9293 5.3108 -2.4328 C.3 1 <0> 0.0477 18 O3 -2.7271 5.6563 -3.5669 O.3 1 <0> -0.5614 19 O4 -0.8242 3.5027 -3.5947 O.3 1 <0> -0.5427 20 O5 0.6232 -0.4666 -1.1989 O.3 1 <0> -0.5391 21 O6 0.8808 -1.9288 1.1751 O.3 1 <0> -0.5476 22 O7 2.9305 -0.3038 2.3333 O.3 1 <0> -0.5574 23 O8 3.4094 3.6547 1.1124 O.3 1 <0> -0.5691 24 H7 4.1180 1.8577 1.8454 H 1 <0> 0.0768 25 H8 3.9466 1.9499 0.0761 H 1 <0> 0.0578 26 H9 -1.4612 3.7332 -0.3105 H 1 <0> 0.0627 27 H10 0.0903 3.9052 -1.1657 H 1 <0> 0.0716 28 H11 -2.4693 5.5598 -1.5193 H 1 <0> 0.0574 29 H12 -0.9927 5.8675 -2.4643 H 1 <0> 0.0536 30 H13 -2.9545 6.5949 -3.6166 H 1 <0> 0.3835 31 H14 0.0263 3.9625 -3.6093 H 1 <0> 0.3746 32 H15 0.1752 -0.1834 -2.0077 H 1 <0> 0.3900 33 H16 0.0230 -2.3747 1.1934 H 1 <0> 0.3868 34 H17 3.0319 -1.2614 2.4225 H 1 <0> 0.3936 35 H18 4.2622 4.1066 1.0533 H 1 <0> 0.3844 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 20 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 17 1 26 15 19 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 35 23 35 1 @MOLECULE ZINC05133305 17 18 0 0 0 SMALL USER_CHARGES 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid @ATOM 1 C1 -0.6512 1.8301 1.3639 C.3 1 <0> -0.1033 2 C2 -1.0010 0.4954 1.9825 C.2 1 <0> -0.1798 3 C3 -0.6110 -0.4755 1.1647 C.2 1 <0> 0.0309 4 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4717 5 C4 -0.0178 1.4643 0.0101 C.3 1 <0> 0.0382 6 H1 -0.4956 1.9268 -0.8536 H 1 <0> 0.1240 7 C5 1.5082 1.5032 -0.0043 C.3 1 <0> -0.1845 8 C6 1.3482 0.0084 -0.0819 C.2 1 <0> 0.4933 9 O1 2.1598 -0.8870 -0.1851 O.2 1 <0> -0.4547 10 C7 -0.8063 -1.9074 1.4549 C.2 1 <0> 0.5017 11 O2 -0.4253 -2.7455 0.6619 O.co2 1 <0> -0.6092 12 H2 0.0652 2.3640 1.9883 H 1 <0> 0.0831 13 H3 -1.5498 2.4289 1.2153 H 1 <0> 0.0871 14 H4 -1.4894 0.3545 2.9353 H 1 <0> 0.1569 15 H5 1.9383 1.9566 -0.8973 H 1 <0> 0.1132 16 H6 1.9578 1.8600 0.9223 H 1 <0> 0.1214 17 O3 -1.4073 -2.2870 2.5999 O.co2 1 <0> -0.7465 @BOND 1 1 5 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 14 1 7 3 4 1 8 3 10 1 9 4 8 am 10 4 5 1 11 5 6 1 12 5 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 10 11 2 18 10 17 1 @MOLECULE ZINC00403075 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0878 2.3839 1.5872 C.3 1 <0> -0.0286 2 C2 -0.8009 1.6167 1.2317 C.3 1 <0> -0.0044 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1459 4 C4 -0.8223 1.6286 -1.1920 C.3 1 <0> -0.1226 5 C5 -2.2314 1.9037 -0.6350 C.3 1 <0> -0.0247 6 H1 -2.4663 2.9642 -0.7266 H 1 <0> 0.1368 7 C6 -3.2494 1.0859 -1.3872 C.2 1 <0> 0.4595 8 O1 -3.6725 0.0599 -0.9093 O.co2 1 <0> -0.6160 9 H2 -4.1102 2.3192 1.2148 H 1 <0> 0.1194 10 H3 -3.0608 2.0703 2.6308 H 1 <0> 0.1150 11 H4 -2.7367 3.4128 1.5078 H 1 <0> 0.1111 12 H5 -0.6178 0.9936 2.1071 H 1 <0> 0.1290 13 H6 -0.5403 2.6552 1.4361 H 1 <0> 0.1258 14 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0941 15 H8 1.0019 1.4840 0.0005 H 1 <0> 0.1084 16 H9 -0.3756 2.5508 -1.5636 H 1 <0> 0.0967 17 H10 -0.8667 0.8835 -1.9864 H 1 <0> 0.1002 18 N1 -2.1941 1.5010 0.7758 N.4 1 <0> -0.3841 19 H11 -2.5082 0.5278 0.8675 H 1 <0> 0.4327 20 O2 -3.6862 1.4972 -2.5879 O.co2 1 <0> -0.7024 @BOND 1 1 9 1 2 1 10 1 3 1 11 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 13 1 8 2 18 1 9 3 4 1 10 3 14 1 11 3 15 1 12 4 5 1 13 4 16 1 14 4 17 1 15 5 6 1 16 5 7 1 17 5 18 1 18 7 8 2 19 7 20 1 20 18 19 1 @MOLECULE ZINC08755458 54 54 0 0 0 SMALL USER_CHARGES N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1543 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1258 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1215 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1204 5 C5 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1189 6 C6 0.0350 1.0590 5.0047 C.3 1 <0> -0.1157 7 C7 -0.6811 1.5524 6.2635 C.3 1 <0> -0.1147 8 C8 0.0589 1.0456 7.5030 C.3 1 <0> 0.0594 9 O1 -0.6100 1.5064 8.6787 O.3 1 <0> -0.3351 10 C9 0.0037 1.0863 9.8989 C.3 1 <0> 0.2517 11 H1 0.1788 0.0110 9.8664 H 1 <0> 0.0516 12 C10 -0.9187 1.4180 11.0749 C.3 1 <0> 0.1373 13 H2 -1.1271 2.4878 11.0839 H 1 <0> 0.1205 14 C11 -0.2286 1.0198 12.3831 C.3 1 <0> 0.1117 15 H3 -0.0647 -0.0577 12.3957 H 1 <0> 0.0778 16 C12 1.1178 1.7440 12.4782 C.3 1 <0> 0.0478 17 H4 1.6406 1.4241 13.3796 H 1 <0> 0.0792 18 C13 1.9616 1.3997 11.2481 C.3 1 <0> 0.0668 19 H5 2.1625 0.3285 11.2333 H 1 <0> 0.0775 20 O2 1.2491 1.7672 10.0651 O.3 1 <0> -0.3753 21 C14 3.2844 2.1664 11.3058 C.3 1 <0> 0.0809 22 O3 4.1194 1.7580 10.2205 O.3 1 <0> -0.5615 23 O4 0.8986 3.1551 12.5287 O.3 1 <0> -0.5360 24 O5 -1.0522 1.3910 13.4903 O.3 1 <0> -0.5387 25 N1 -2.1743 0.6758 10.9367 N.am 1 <0> -0.7206 26 C15 -3.1725 1.1751 10.1812 C.2 1 <0> 0.5125 27 O6 -3.0314 2.2387 9.6158 O.2 1 <0> -0.5183 28 C16 -4.4641 0.4117 10.0391 C.3 1 <0> -0.1690 29 H6 -0.2425 1.2411 -2.1283 H 1 <0> 0.0532 30 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0533 31 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0535 32 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0600 33 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0602 34 H11 -0.7436 2.6691 1.2728 H 1 <0> 0.0612 35 H12 -1.7514 1.2020 1.2746 H 1 <0> 0.0609 36 H13 0.0259 -0.0175 2.5003 H 1 <0> 0.0605 37 H14 1.0337 1.4497 2.4986 H 1 <0> 0.0611 38 H15 -0.7198 2.6557 3.7711 H 1 <0> 0.0632 39 H16 -1.7276 1.1885 3.7729 H 1 <0> 0.0623 40 H17 0.0498 -0.0309 4.9987 H 1 <0> 0.0616 41 H18 1.0576 1.4363 4.9969 H 1 <0> 0.0636 42 H19 -0.6959 2.6423 6.2695 H 1 <0> 0.0721 43 H20 -1.7037 1.1751 6.2712 H 1 <0> 0.0687 44 H21 0.0736 -0.0443 7.4970 H 1 <0> 0.0441 45 H22 1.0815 1.4228 7.4953 H 1 <0> 0.0587 46 H23 3.0880 3.2360 11.2306 H 1 <0> 0.0611 47 H24 3.7861 1.9547 12.2500 H 1 <0> 0.0657 48 H25 4.9769 2.2044 10.1944 H 1 <0> 0.3851 49 H26 1.7101 3.6774 12.5898 H 1 <0> 0.3785 50 H27 -0.6758 1.1680 14.3527 H 1 <0> 0.3828 51 H28 -2.2871 -0.1748 11.3889 H 1 <0> 0.3988 52 H29 -4.4050 -0.5125 10.6140 H 1 <0> 0.0729 53 H30 -5.2884 1.0196 10.4120 H 1 <0> 0.0944 54 H31 -4.6329 0.1758 8.9884 H 1 <0> 0.0938 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 10 11 1 28 10 20 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 25 1 33 14 15 1 34 14 16 1 35 14 24 1 36 16 17 1 37 16 18 1 38 16 23 1 39 18 19 1 40 18 20 1 41 18 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 48 1 46 23 49 1 47 24 50 1 48 25 26 am 49 25 51 1 50 26 27 2 51 26 28 1 52 28 52 1 53 28 53 1 54 28 54 1 @MOLECULE ZINC04536485 33 34 0 0 0 SMALL USER_CHARGES [2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 -0.1050 3.6887 0.5199 C.2 1 <0> -0.3439 2 C2 1.0855 3.0437 0.5071 C.2 1 <0> 0.2133 3 N1 1.1537 1.7805 0.0006 N.am 1 <0> -0.5087 4 C3 0.0507 1.1829 -0.4862 C.2 1 <0> 0.6445 5 O1 0.1301 0.0515 -0.9355 O.2 1 <0> -0.4693 6 N2 -1.1263 1.8062 -0.4853 N.2 1 <0> -0.5552 7 C4 -1.2408 3.0365 -0.0024 C.2 1 <0> 0.4484 8 N3 -2.4617 3.6702 -0.0062 N.pl3 1 <0> -0.7651 9 C5 2.4346 1.0696 -0.0144 C.3 1 <0> 0.2723 10 H1 2.2709 0.0075 0.1679 H 1 <0> 0.1410 11 C6 3.1291 1.2699 -1.3754 C.3 1 <0> 0.1405 12 H2 3.3507 0.3071 -1.8360 H 1 <0> 0.0900 13 C7 4.4388 2.0180 -1.0266 C.3 1 <0> 0.0652 14 H3 4.6472 2.7989 -1.7579 H 1 <0> 0.0949 15 C8 4.1040 2.6309 0.3570 C.3 1 <0> 0.0344 16 H4 3.5300 3.5503 0.2409 H 1 <0> 0.0895 17 O2 3.3055 1.6101 0.9933 O.3 1 <0> -0.3518 18 C9 5.3813 2.8927 1.1575 C.3 1 <0> 0.0823 19 O3 5.0424 3.4696 2.4202 O.3 1 <0> -0.5635 20 O4 5.5357 1.1073 -0.9290 O.3 1 <0> -0.5418 21 O5 2.3147 2.0639 -2.2405 O.3 1 <0> -0.7312 22 P1 1.7691 1.5357 -3.6602 P.3 1 <0> 2.1059 23 O6 1.0313 0.2678 -3.4644 O.2 1 <0> -1.1287 24 H5 -0.1827 4.6886 0.9207 H 1 <0> 0.1423 25 H6 1.9705 3.5235 0.8983 H 1 <0> 0.1613 26 H7 -2.7931 3.7497 -0.9463 H 1 <0> 0.3693 27 H8 -2.5423 4.5698 0.3475 H 1 <0> 0.3658 28 H9 5.9089 1.9524 1.3175 H 1 <0> 0.0638 29 H10 6.0223 3.5794 0.6045 H 1 <0> 0.0628 30 H11 5.8055 3.6626 2.9819 H 1 <0> 0.3749 31 H12 6.3588 1.5142 -0.6256 H 1 <0> 0.3657 32 O7 0.7839 2.6368 -4.2998 O.3 1 <0> -1.1724 33 O8 3.0115 1.2859 -4.6532 O.3 1 <0> -1.1967 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 32 1 34 22 33 1 @MOLECULE ZINC01303441 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0903 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2731 3 C3 -1.1550 -0.7073 0.0036 C.2 1 <0> 0.1917 4 N1 -1.1072 -2.0692 -0.0045 N.am 1 <0> -0.5309 5 C4 0.0772 -2.7077 -0.0140 C.2 1 <0> 0.6580 6 O1 0.1012 -3.9273 -0.0215 O.2 1 <0> -0.5247 7 N2 1.2238 -2.0300 -0.0157 N.2 1 <0> -0.6150 8 C5 1.2264 -0.7034 -0.0134 C.2 1 <0> 0.5099 9 N3 2.4168 -0.0140 -0.0206 N.pl3 1 <0> -0.8149 10 C6 -2.3518 -2.8420 -0.0024 C.3 1 <0> 0.2920 11 H1 -3.2095 -2.1785 0.1075 H 1 <0> 0.1090 12 C7 -2.4740 -3.6681 -1.3020 C.3 1 <0> -0.1904 13 C8 -3.1209 -4.9945 -0.8443 C.3 1 <0> 0.0851 14 H2 -2.4560 -5.8339 -1.0479 H 1 <0> 0.0834 15 C9 -3.3130 -4.8129 0.6777 C.3 1 <0> 0.0923 16 H3 -4.3192 -4.4530 0.8928 H 1 <0> 0.0925 17 O2 -2.3340 -3.8208 1.0595 O.3 1 <0> -0.3421 18 C10 -3.0525 -6.1315 1.4085 C.3 1 <0> 0.0848 19 O3 -3.3478 -5.9726 2.7977 O.3 1 <0> -0.5670 20 O4 -4.3804 -5.1867 -1.4914 O.3 1 <0> -0.5574 21 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0647 22 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0733 23 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0737 24 H7 -2.1055 -0.1945 0.0116 H 1 <0> 0.1746 25 H8 2.4155 0.9560 -0.0150 H 1 <0> 0.4137 26 H9 3.2574 -0.4978 -0.0312 H 1 <0> 0.4136 27 H10 -3.1160 -3.1578 -2.0200 H 1 <0> 0.0955 28 H11 -1.4893 -3.8518 -1.7318 H 1 <0> 0.0978 29 H12 -3.6881 -6.9113 0.9889 H 1 <0> 0.0674 30 H13 -2.0061 -6.4124 1.2893 H 1 <0> 0.0616 31 H14 -3.2049 -6.7712 3.3240 H 1 <0> 0.3840 32 H15 -4.3225 -5.2473 -2.4547 H 1 <0> 0.3871 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 am 10 4 10 1 11 5 6 2 12 5 7 1 13 7 8 2 14 8 9 1 15 9 25 1 16 9 26 1 17 10 11 1 18 10 17 1 19 10 12 1 20 12 13 1 21 12 27 1 22 12 28 1 23 13 14 1 24 13 15 1 25 13 20 1 26 15 16 1 27 15 17 1 28 15 18 1 29 18 19 1 30 18 29 1 31 18 30 1 32 19 31 1 33 20 32 1 @MOLECULE ZINC05186648 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1525 1.5140 0.0487 C.3 1 <0> -0.2074 2 C2 0.0954 0.0083 0.0211 C.2 1 <0> 0.3621 3 O1 0.0652 -0.6139 1.0556 O.2 1 <0> -0.4475 4 C3 0.0762 -0.7175 -1.2915 C.3 1 <0> -0.1427 5 H1 0.6754 -0.1909 -2.0339 H 1 <0> 0.0969 6 C4 -1.3833 -0.8704 -1.7976 C.3 1 <0> -0.1078 7 C5 -1.7452 -2.3755 -1.6467 C.3 1 <0> -0.1203 8 C6 -0.6936 -2.8659 -0.6350 C.3 1 <0> -0.0792 9 H2 -0.9575 -2.4429 0.3538 H 1 <0> 0.0842 10 C7 0.5775 -2.1691 -1.1650 C.3 1 <0> -0.0337 11 C8 1.7373 -2.4099 -0.2425 C.3 1 <0> -0.1097 12 C9 1.8650 -3.8889 0.1440 C.3 1 <0> -0.1084 13 C10 0.9163 -4.8019 -0.6102 C.3 1 <0> -0.0641 14 H3 1.2051 -4.8578 -1.6630 H 1 <0> 0.0803 15 C11 -0.5398 -4.3468 -0.4893 C.3 1 <0> -0.0664 16 H4 -0.9102 -4.6425 0.5119 H 1 <0> 0.0682 17 C12 -1.3511 -5.1324 -1.5277 C.3 1 <0> -0.0824 18 C13 -1.1556 -6.5980 -1.2464 C.2 1 <0> -0.1433 19 C14 -0.1342 -7.0724 -0.6025 C.2 1 <0> -0.1121 20 C15 1.0088 -6.2396 -0.0893 C.3 1 <0> -0.0221 21 C16 1.0769 -6.2887 1.4260 C.3 1 <0> -0.0977 22 C17 0.4398 -7.5567 1.9884 C.3 1 <0> -0.1681 23 C18 0.5767 -8.7143 1.0292 C.2 1 <0> 0.3673 24 O2 1.1709 -9.7200 1.3423 O.2 1 <0> -0.4589 25 C19 -0.0573 -8.5710 -0.3443 C.3 1 <0> -0.1357 26 C20 2.3090 -6.8270 -0.6472 C.3 1 <0> -0.1485 27 C21 0.9278 -2.6118 -2.5937 C.3 1 <0> -0.1517 28 H5 1.1932 1.8380 0.0619 H 1 <0> 0.0951 29 H6 -0.3409 1.9127 -0.8377 H 1 <0> 0.0841 30 H7 -0.3534 1.8804 0.9419 H 1 <0> 0.0840 31 H8 -2.0528 -0.2637 -1.1893 H 1 <0> 0.0651 32 H9 -1.4475 -0.5738 -2.8431 H 1 <0> 0.0748 33 H10 -2.7478 -2.4789 -1.2236 H 1 <0> 0.0640 34 H11 -1.6780 -2.8982 -2.5925 H 1 <0> 0.0768 35 H12 2.6695 -2.0925 -0.7382 H 1 <0> 0.0525 36 H13 1.6524 -1.8242 0.6803 H 1 <0> 0.0764 37 H14 2.9013 -4.2062 -0.0353 H 1 <0> 0.0593 38 H15 1.6820 -3.9839 1.2225 H 1 <0> 0.0632 39 H16 -2.4054 -4.8806 -1.4370 H 1 <0> 0.0749 40 H17 -0.9929 -4.9033 -2.5279 H 1 <0> 0.0771 41 H18 -1.9048 -7.2887 -1.5988 H 1 <0> 0.1063 42 H19 2.1206 -6.2457 1.7416 H 1 <0> 0.0718 43 H20 0.5507 -5.4243 1.8374 H 1 <0> 0.0791 44 H21 0.9316 -7.8143 2.9290 H 1 <0> 0.0862 45 H22 -0.6177 -7.3729 2.1827 H 1 <0> 0.0960 46 H23 -1.0612 -9.0019 -0.3391 H 1 <0> 0.1061 47 H24 0.5515 -9.0624 -1.1013 H 1 <0> 0.1029 48 H25 3.1544 -6.2334 -0.2995 H 1 <0> 0.0624 49 H26 2.4205 -7.8550 -0.3024 H 1 <0> 0.0520 50 H27 2.2770 -6.8106 -1.7366 H 1 <0> 0.0588 51 H28 1.5913 -1.8768 -3.0494 H 1 <0> 0.0535 52 H29 1.4260 -3.5807 -2.5620 H 1 <0> 0.0645 53 H30 0.0147 -2.6919 -3.1835 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 2 36 18 41 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 26 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 2 48 23 25 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC03870071 33 33 0 0 0 SMALL USER_CHARGES (5-acetylamino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -1.8941 5.1822 1.8318 C.3 1 <0> -0.1658 2 C2 -1.8237 3.6770 1.8499 C.2 1 <0> 0.5188 3 O1 -2.6915 3.0360 2.4039 O.2 1 <0> -0.5591 4 N1 -0.7964 3.0431 1.2505 N.am 1 <0> -0.6804 5 C3 -0.7280 1.5798 1.2682 C.3 1 <0> 0.1408 6 H1 -1.7368 1.1671 1.2748 H 1 <0> 0.1018 7 C4 0.0224 1.1175 2.5210 C.3 1 <0> 0.1016 8 H2 0.0305 0.0282 2.5601 H 1 <0> 0.0759 9 C5 1.4615 1.6388 2.4623 C.3 1 <0> 0.0466 10 H3 2.0186 1.2684 3.3229 H 1 <0> 0.0711 11 C6 2.1230 1.1442 1.1733 C.3 1 <0> 0.0667 12 H4 2.1659 0.0551 1.1813 H 1 <0> 0.0728 13 O2 1.3583 1.5827 0.0485 O.3 1 <0> -0.3709 14 C7 0.0180 1.0875 0.0253 C.3 1 <0> 0.2582 15 H5 0.0333 -0.0024 0.0184 H 1 <0> 0.0617 16 O3 -0.6452 1.5622 -1.1481 O.3 1 <0> -0.5414 17 C8 3.5413 1.7101 1.0779 C.3 1 <0> 0.1379 18 O4 4.1986 1.1579 -0.0644 O.3 1 <0> -0.7491 19 P1 5.7100 1.5333 -0.4730 P.3 1 <0> 2.1314 20 O5 5.8344 3.0018 -0.6078 O.2 1 <0> -1.1629 21 O6 1.4541 3.0677 2.4774 O.3 1 <0> -0.5454 22 O7 -0.6262 1.6345 3.6847 O.3 1 <0> -0.5325 23 H6 -1.0342 5.5796 1.2925 H 1 <0> 0.0747 24 H7 -2.8118 5.4971 1.3350 H 1 <0> 0.0840 25 H8 -1.8871 5.5586 2.8547 H 1 <0> 0.0872 26 H9 -0.1023 3.5557 0.8075 H 1 <0> 0.4112 27 H10 -0.2258 1.2880 -1.9751 H 1 <0> 0.3929 28 H11 3.4939 2.7948 0.9809 H 1 <0> 0.0461 29 H12 4.0976 1.4498 1.9784 H 1 <0> 0.0510 30 H13 2.3344 3.4660 2.4379 H 1 <0> 0.3829 31 H14 -0.1992 1.3860 4.5160 H 1 <0> 0.3710 32 O8 6.7196 1.0116 0.6675 O.3 1 <0> -1.2005 33 O9 6.0765 0.8327 -1.8755 O.3 1 <0> -1.1781 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 27 1 25 17 18 1 26 17 28 1 27 17 29 1 28 18 19 1 29 19 20 2 30 19 32 1 31 19 33 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC33820426 51 51 0 0 0 SMALL USER_CHARGES (E)-9-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-10-enoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1561 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1255 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1218 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1207 5 C5 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1466 6 C6 0.0350 1.0590 5.0047 C.3 1 <0> 0.0087 7 H1 0.4244 0.1630 4.4993 H 1 <0> 0.1623 8 C7 -0.5706 1.3724 6.3743 C.3 1 <0> 0.0099 9 H2 -0.8171 0.8066 7.2849 H 1 <0> 0.1655 10 O1 0.6018 2.0309 5.8856 O.3 1 <0> -0.3146 11 C8 -1.8553 2.1593 6.4107 C.2 1 <0> -0.0872 12 C9 -2.9464 1.6300 6.9679 C.2 1 <0> -0.2306 13 C10 -4.1933 2.3937 7.0031 C.2 1 <0> 0.3807 14 O2 -4.2357 3.5084 6.5259 O.2 1 <0> -0.4551 15 C11 -5.4254 1.7961 7.6323 C.3 1 <0> -0.1652 16 C12 -6.5814 2.7939 7.5377 C.3 1 <0> -0.1137 17 C13 -7.8323 2.1871 8.1765 C.3 1 <0> -0.1188 18 C14 -8.9884 3.1849 8.0819 C.3 1 <0> -0.1205 19 C15 -10.2393 2.5782 8.7206 C.3 1 <0> -0.1194 20 C16 -11.3953 3.5759 8.6260 C.3 1 <0> -0.0999 21 C17 -12.6462 2.9692 9.2648 C.3 1 <0> -0.1582 22 C18 -13.7849 3.9519 9.1716 C.2 1 <0> 0.4567 23 O3 -13.6135 5.0273 8.6480 O.co2 1 <0> -0.6424 24 O4 -14.9895 3.6326 9.6703 O.co2 1 <0> -0.7803 25 H3 -0.2378 1.2380 -2.1365 H 1 <0> 0.0538 26 H4 -0.7676 2.6926 -1.2254 H 1 <0> 0.0542 27 H5 -1.7847 1.2120 -1.2237 H 1 <0> 0.0549 28 H6 0.0022 -0.0141 0.0019 H 1 <0> 0.0614 29 H7 1.0193 1.4665 0.0002 H 1 <0> 0.0607 30 H8 -0.7437 2.6791 1.2728 H 1 <0> 0.0632 31 H9 -1.7608 1.1985 1.2746 H 1 <0> 0.0643 32 H10 0.0260 -0.0275 2.5003 H 1 <0> 0.0670 33 H11 1.0431 1.4531 2.4985 H 1 <0> 0.0657 34 H12 -0.7199 2.6657 3.7711 H 1 <0> 0.0710 35 H13 -1.7370 1.1851 3.7729 H 1 <0> 0.0825 36 H14 -1.8938 3.1699 5.9780 H 1 <0> 0.1264 37 H15 -2.9079 0.6194 7.4006 H 1 <0> 0.1387 38 H16 -5.6955 0.8707 7.1026 H 1 <0> 0.0994 39 H17 -5.2235 1.5680 8.6893 H 1 <0> 0.0994 40 H18 -6.3112 3.7193 8.0674 H 1 <0> 0.0673 41 H19 -6.7833 3.0221 6.4807 H 1 <0> 0.0672 42 H20 -8.1024 1.2617 7.6468 H 1 <0> 0.0609 43 H21 -7.6304 1.9590 9.2335 H 1 <0> 0.0609 44 H22 -8.7183 4.1103 8.6117 H 1 <0> 0.0611 45 H23 -9.1903 3.4131 7.0249 H 1 <0> 0.0611 46 H24 -10.5094 1.6528 8.1908 H 1 <0> 0.0558 47 H25 -10.0374 2.3500 9.7776 H 1 <0> 0.0558 48 H26 -11.1252 4.5013 9.1557 H 1 <0> 0.0589 49 H27 -11.5972 3.8040 7.5690 H 1 <0> 0.0588 50 H28 -12.9163 2.0437 8.7351 H 1 <0> 0.0613 51 H29 -12.4443 2.7411 10.3218 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 36 1 25 12 13 1 26 12 37 1 27 13 14 2 28 13 15 1 29 15 16 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 20 1 42 19 46 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 2 51 22 24 1 @MOLECULE ZINC03870072 33 33 0 0 0 SMALL USER_CHARGES (5-acetylamino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -1.7940 5.3479 6.5946 C.3 1 <0> -0.1675 2 C2 -1.0581 4.7962 5.4008 C.2 1 <0> 0.5076 3 O1 -0.1744 5.4439 4.8808 O.2 1 <0> -0.5200 4 N1 -1.3820 3.5831 4.9111 N.am 1 <0> -0.7172 5 C3 -0.6665 3.0468 3.7506 C.3 1 <0> 0.1371 6 H1 0.3773 3.3582 3.7903 H 1 <0> 0.1186 7 C4 -0.7466 1.5171 3.7619 C.3 1 <0> 0.1130 8 H2 -1.7914 1.2068 3.7743 H 1 <0> 0.0750 9 C5 -0.0632 0.9715 2.5043 C.3 1 <0> 0.0470 10 H3 -0.1640 -0.1134 2.4763 H 1 <0> 0.0769 11 C6 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0644 12 H4 -1.7755 1.2769 1.2317 H 1 <0> 0.0722 13 O2 -0.6464 3.0043 1.3344 O.3 1 <0> -0.3657 14 C7 -1.3091 3.5741 2.4650 C.3 1 <0> 0.2598 15 H5 -2.3633 3.2979 2.4457 H 1 <0> 0.0447 16 O3 -1.1882 4.9973 2.4208 O.3 1 <0> -0.5273 17 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1364 18 O4 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7491 19 P1 -0.2267 1.2297 -2.6516 P.3 1 <0> 2.1308 20 O5 -0.1121 -0.2360 -2.8225 O.2 1 <0> -1.1655 21 O6 1.3217 1.3233 2.5228 O.3 1 <0> -0.5478 22 O7 -0.0841 1.0124 4.9231 O.3 1 <0> -0.5466 23 H6 -1.2832 5.0444 7.5084 H 1 <0> 0.0877 24 H7 -1.8177 6.4360 6.5358 H 1 <0> 0.0892 25 H8 -2.8135 4.9622 6.6031 H 1 <0> 0.0745 26 H9 -2.0887 3.0650 5.3270 H 1 <0> 0.3949 27 H10 -1.5739 5.4005 1.6310 H 1 <0> 0.3853 28 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.0528 29 H12 1.0099 1.4631 0.0003 H 1 <0> 0.0466 30 H13 1.8166 1.0135 1.7520 H 1 <0> 0.3889 31 H14 -0.0961 0.0481 4.9948 H 1 <0> 0.3784 32 O8 -1.3056 1.8090 -3.6968 O.3 1 <0> -1.1781 33 O9 1.2047 1.9151 -2.9226 O.3 1 <0> -1.1971 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 27 1 25 17 18 1 26 17 28 1 27 17 29 1 28 18 19 1 29 19 20 2 30 19 32 1 31 19 33 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC33820427 51 51 0 0 0 SMALL USER_CHARGES (E)-9-oxo-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoic acid @ATOM 1 C1 -4.7586 -1.7853 11.6480 C.3 1 <0> -0.1554 2 C2 -3.5975 -1.9992 10.6748 C.3 1 <0> -0.1272 3 C3 -3.3182 -0.6978 9.9201 C.3 1 <0> -0.1199 4 C4 -2.1572 -0.9118 8.9469 C.3 1 <0> -0.1240 5 C5 -1.8779 0.3896 8.1923 C.3 1 <0> -0.1427 6 C6 -0.7168 0.1757 7.2191 C.3 1 <0> 0.0073 7 H1 -0.9063 -0.9026 7.1124 H 1 <0> 0.1601 8 C7 -0.3529 1.3269 6.2794 C.3 1 <0> 0.0113 9 H2 -0.8310 2.2566 5.9372 H 1 <0> 0.1657 10 O1 0.4598 0.9695 7.3992 O.3 1 <0> -0.3138 11 C8 0.1538 0.9773 4.9039 C.2 1 <0> -0.0891 12 C9 -0.4917 1.4194 3.8227 C.2 1 <0> -0.2313 13 C10 0.0000 1.0800 2.4877 C.2 1 <0> 0.3809 14 O2 0.9947 0.3966 2.3632 O.2 1 <0> -0.4552 15 C11 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1652 16 C12 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1138 17 C13 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1188 18 C14 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1205 19 C15 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1194 20 C16 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.0999 21 C17 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.1582 22 C18 -0.0950 1.1335 -7.4681 C.2 1 <0> 0.4567 23 O3 0.8977 0.4517 -7.3703 O.co2 1 <0> -0.6423 24 O4 -0.5696 1.4580 -8.6810 O.co2 1 <0> -0.7804 25 H3 -4.9594 -2.7209 12.1905 H 1 <0> 0.0540 26 H4 -5.6566 -1.4866 11.0874 H 1 <0> 0.0543 27 H5 -4.4945 -0.9946 12.3657 H 1 <0> 0.0537 28 H6 -2.6995 -2.2979 11.2354 H 1 <0> 0.0612 29 H7 -3.8615 -2.7899 9.9571 H 1 <0> 0.0621 30 H8 -4.2163 -0.3991 9.3595 H 1 <0> 0.0639 31 H9 -3.0541 0.0929 10.6378 H 1 <0> 0.0627 32 H10 -1.2592 -1.2106 9.5075 H 1 <0> 0.0662 33 H11 -2.4213 -1.7024 8.2292 H 1 <0> 0.0677 34 H12 -2.7759 0.6883 7.6317 H 1 <0> 0.0833 35 H13 -1.6138 1.1802 8.9101 H 1 <0> 0.0717 36 H14 1.0557 0.3577 4.7910 H 1 <0> 0.1274 37 H15 -1.3935 2.0390 3.9356 H 1 <0> 0.1380 38 H16 -1.7608 1.1985 1.2746 H 1 <0> 0.0995 39 H17 -0.7437 2.6791 1.2728 H 1 <0> 0.0993 40 H18 1.0193 1.4665 0.0002 H 1 <0> 0.0674 41 H19 0.0022 -0.0141 0.0019 H 1 <0> 0.0674 42 H20 -1.7847 1.2120 -1.2236 H 1 <0> 0.0609 43 H21 -0.7676 2.6926 -1.2255 H 1 <0> 0.0609 44 H22 0.9954 1.4799 -2.4981 H 1 <0> 0.0611 45 H23 -0.0217 -0.0007 -2.4963 H 1 <0> 0.0611 46 H24 -1.8086 1.2254 -3.7220 H 1 <0> 0.0558 47 H25 -0.7915 2.7060 -3.7237 H 1 <0> 0.0558 48 H26 0.9716 1.4933 -4.9963 H 1 <0> 0.0589 49 H27 -0.0455 0.0127 -4.9946 H 1 <0> 0.0589 50 H28 -1.8324 1.2388 -6.2204 H 1 <0> 0.0612 51 H29 -0.8153 2.7194 -6.2221 H 1 <0> 0.0612 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 36 1 25 12 13 1 26 12 37 1 27 13 14 2 28 13 15 1 29 15 16 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 20 1 42 19 46 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 2 51 22 24 1 @MOLECULE ZINC05186658 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2023 0.8158 0.3999 C.3 1 <0> -0.2258 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3754 3 O1 -0.9579 -0.0629 0.7322 O.2 1 <0> -0.4509 4 C3 -0.0002 -0.7505 -1.3071 C.3 1 <0> -0.1350 5 H1 0.4852 -0.1545 -2.0800 H 1 <0> 0.0987 6 C4 -1.4462 -1.0873 -1.7249 C.3 1 <0> -0.1196 7 C5 -1.5349 -2.6279 -1.7894 C.3 1 <0> -0.1225 8 C6 -0.4008 -3.1076 -0.8349 C.3 1 <0> -0.0759 9 H2 -0.0949 -4.1334 -1.0403 H 1 <0> 0.0825 10 C7 0.7169 -2.0975 -1.1494 C.3 1 <0> -0.0390 11 C8 1.7949 -2.0643 -0.0898 C.3 1 <0> -0.1167 12 C9 1.1894 -1.8169 1.2897 C.3 1 <0> -0.1701 13 C10 0.2094 -2.9532 1.6129 C.3 1 <0> -0.0599 14 H3 0.7317 -3.9094 1.5825 H 1 <0> 0.0720 15 C11 -0.9377 -2.9446 0.5910 C.3 1 <0> -0.0904 16 H4 -1.4852 -2.0055 0.6712 H 1 <0> 0.1051 17 C12 -1.8726 -4.1290 0.8762 C.3 1 <0> -0.0833 18 C13 -2.2914 -4.1219 2.3150 C.2 1 <0> -0.1437 19 C14 -1.6330 -3.5137 3.2492 C.2 1 <0> -0.1115 20 C15 -0.3483 -2.7152 3.0131 C.3 1 <0> -0.0167 21 C16 -0.5456 -1.2298 3.2792 C.3 1 <0> -0.1225 22 C17 -1.6172 -0.9884 4.3390 C.3 1 <0> -0.1615 23 C18 -1.7120 -2.1651 5.2815 C.2 1 <0> 0.3638 24 O2 -1.4647 -2.0490 6.4578 O.2 1 <0> -0.4599 25 C19 -2.1537 -3.5478 4.6802 C.3 1 <0> -0.1293 26 C20 0.6931 -3.2116 4.0180 C.3 1 <0> -0.1526 27 C21 1.3664 -2.4736 -2.4827 C.3 1 <0> -0.1445 28 H5 1.8973 0.1928 0.9630 H 1 <0> 0.1065 29 H6 1.6966 1.1942 -0.4948 H 1 <0> 0.0842 30 H7 0.8812 1.6532 1.0194 H 1 <0> 0.0864 31 H8 -2.1483 -0.7030 -0.9851 H 1 <0> 0.0815 32 H9 -1.6620 -0.6590 -2.7038 H 1 <0> 0.0665 33 H10 -2.5061 -2.9705 -1.4322 H 1 <0> 0.0700 34 H11 -1.3542 -2.9793 -2.8053 H 1 <0> 0.0658 35 H12 2.3224 -3.0182 -0.0844 H 1 <0> 0.0708 36 H13 2.5004 -1.2661 -0.3205 H 1 <0> 0.0686 37 H14 1.9819 -1.7945 2.0377 H 1 <0> 0.0695 38 H15 0.6579 -0.8653 1.2898 H 1 <0> 0.1033 39 H16 -2.7561 -4.0526 0.2424 H 1 <0> 0.0724 40 H17 -1.3522 -5.0612 0.6561 H 1 <0> 0.0715 41 H18 -3.1917 -4.6527 2.5874 H 1 <0> 0.1057 42 H19 0.3964 -0.8010 3.6210 H 1 <0> 0.0646 43 H20 -0.8438 -0.7386 2.3529 H 1 <0> 0.1171 44 H21 -1.3649 -0.0930 4.9070 H 1 <0> 0.0845 45 H22 -2.5800 -0.8425 3.8492 H 1 <0> 0.0956 46 H23 -3.2392 -3.6471 4.6856 H 1 <0> 0.1036 47 H24 -1.6944 -4.3689 5.2305 H 1 <0> 0.0986 48 H25 1.6226 -2.6590 3.8809 H 1 <0> 0.0596 49 H26 0.3236 -3.0551 5.0315 H 1 <0> 0.0537 50 H27 0.8751 -4.2742 3.8577 H 1 <0> 0.0572 51 H28 2.1039 -1.7181 -2.7535 H 1 <0> 0.0571 52 H29 1.8568 -3.4424 -2.3874 H 1 <0> 0.0588 53 H30 0.6011 -2.5284 -3.2569 H 1 <0> 0.0604 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 2 36 18 41 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 26 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 2 48 23 25 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC03870073 33 33 0 0 0 SMALL USER_CHARGES (5-acetylamino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -3.3212 3.0718 0.9070 C.3 1 <0> -0.1690 2 C2 -1.9299 3.6490 0.8605 C.2 1 <0> 0.5147 3 O1 -1.7432 4.7428 0.3709 O.2 1 <0> -0.5704 4 N1 -0.8931 2.9496 1.3629 N.am 1 <0> -0.6808 5 C3 0.4595 3.5108 1.3176 C.3 1 <0> 0.1441 6 H1 0.4095 4.5924 1.4430 H 1 <0> 0.1029 7 C4 1.1061 3.1798 -0.0309 C.3 1 <0> 0.1035 8 H2 0.4810 3.5609 -0.8384 H 1 <0> 0.0763 9 C5 1.2405 1.6594 -0.1609 C.3 1 <0> 0.0456 10 H3 1.7495 1.4162 -1.0935 H 1 <0> 0.0718 11 C6 2.0539 1.1241 1.0205 C.3 1 <0> 0.0717 12 H4 3.0575 1.5482 0.9928 H 1 <0> 0.0774 13 O2 1.4140 1.4930 2.2438 O.3 1 <0> -0.3739 14 C7 1.3030 2.9039 2.4419 C.3 1 <0> 0.2591 15 H5 2.2968 3.3515 2.4328 H 1 <0> 0.0693 16 O3 0.6758 3.1606 3.7000 O.3 1 <0> -0.5471 17 C8 2.1417 -0.4007 0.9302 C.3 1 <0> 0.1371 18 O4 2.9964 -0.8907 1.9652 O.3 1 <0> -0.7485 19 P1 3.3176 -2.4550 2.1701 P.3 1 <0> 2.1319 20 O5 2.0492 -3.2053 2.3066 O.2 1 <0> -1.1635 21 O6 -0.0581 1.0631 -0.1559 O.3 1 <0> -0.5544 22 O7 2.4002 3.7818 -0.1011 O.3 1 <0> -0.5533 23 H6 -3.8071 3.3692 1.8363 H 1 <0> 0.0887 24 H7 -3.8976 3.4444 0.0602 H 1 <0> 0.0868 25 H8 -3.2652 1.9843 0.8581 H 1 <0> 0.0837 26 H9 -1.0424 2.0748 1.7544 H 1 <0> 0.4163 27 H10 1.1562 2.8029 4.4592 H 1 <0> 0.3914 28 H11 1.1464 -0.8296 1.0475 H 1 <0> 0.0441 29 H12 2.5474 -0.6845 -0.0408 H 1 <0> 0.0497 30 H13 -0.0485 0.0990 -0.2303 H 1 <0> 0.3890 31 H14 2.8709 3.6072 -0.9276 H 1 <0> 0.3849 32 O8 4.1330 -3.0068 0.8962 O.3 1 <0> -1.2009 33 O9 4.2031 -2.6514 3.5003 O.3 1 <0> -1.1783 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 27 1 25 17 18 1 26 17 28 1 27 17 29 1 28 18 19 1 29 19 20 2 30 19 32 1 31 19 33 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC33820428 51 51 0 0 0 SMALL USER_CHARGES (E)-9-oxo-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-10-enoic acid @ATOM 1 C1 -0.3111 -1.6960 13.2635 C.3 1 <0> -0.1554 2 C2 -0.5688 -1.9384 11.7749 C.3 1 <0> -0.1272 3 C3 -0.3447 -0.6382 11.0002 C.3 1 <0> -0.1200 4 C4 -0.6024 -0.8806 9.5117 C.3 1 <0> -0.1239 5 C5 -0.3784 0.4196 8.7370 C.3 1 <0> -0.1428 6 C6 -0.6361 0.1773 7.2485 C.3 1 <0> 0.0029 7 H1 -0.3844 -0.8922 7.3020 H 1 <0> 0.1583 8 C7 -0.3529 1.3269 6.2794 C.3 1 <0> 0.0144 9 H2 0.1993 2.2777 6.3113 H 1 <0> 0.1691 10 O1 -1.6806 0.9248 6.6221 O.3 1 <0> -0.3153 11 C8 0.1538 0.9773 4.9039 C.2 1 <0> -0.0992 12 C9 -0.4917 1.4194 3.8227 C.2 1 <0> -0.2242 13 C10 0.0000 1.0800 2.4877 C.2 1 <0> 0.3807 14 O2 0.9947 0.3966 2.3632 O.2 1 <0> -0.4570 15 C11 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1665 16 C12 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1129 17 C13 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1192 18 C14 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1201 19 C15 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1196 20 C16 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.0997 21 C17 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.1584 22 C18 -0.0950 1.1335 -7.4681 C.2 1 <0> 0.4568 23 O3 0.8977 0.4517 -7.3703 O.co2 1 <0> -0.6424 24 O4 -0.5696 1.4580 -8.6810 O.co2 1 <0> -0.7804 25 H3 -0.4722 -2.6308 13.8205 H 1 <0> 0.0539 26 H4 -1.0019 -0.9245 13.6343 H 1 <0> 0.0537 27 H5 0.7261 -1.3585 13.4058 H 1 <0> 0.0540 28 H6 0.1220 -2.7099 11.4041 H 1 <0> 0.0619 29 H7 -1.6060 -2.2760 11.6325 H 1 <0> 0.0614 30 H8 -1.0355 0.1333 11.3711 H 1 <0> 0.0625 31 H9 0.6925 -0.3006 11.1426 H 1 <0> 0.0634 32 H10 0.0885 -1.6521 9.1409 H 1 <0> 0.0673 33 H11 -1.6396 -1.2182 9.3693 H 1 <0> 0.0659 34 H12 -1.0693 1.1911 9.1079 H 1 <0> 0.0705 35 H13 0.6588 0.7572 8.8793 H 1 <0> 0.0823 36 H14 1.0557 0.3577 4.7910 H 1 <0> 0.1426 37 H15 -1.3935 2.0390 3.9356 H 1 <0> 0.1344 38 H16 -1.7608 1.1985 1.2746 H 1 <0> 0.0989 39 H17 -0.7437 2.6791 1.2728 H 1 <0> 0.0991 40 H18 1.0193 1.4665 0.0002 H 1 <0> 0.0673 41 H19 0.0022 -0.0141 0.0019 H 1 <0> 0.0672 42 H20 -1.7847 1.2120 -1.2236 H 1 <0> 0.0608 43 H21 -0.7676 2.6926 -1.2255 H 1 <0> 0.0608 44 H22 0.9954 1.4799 -2.4981 H 1 <0> 0.0611 45 H23 -0.0217 -0.0007 -2.4963 H 1 <0> 0.0611 46 H24 -1.8086 1.2254 -3.7220 H 1 <0> 0.0558 47 H25 -0.7915 2.7060 -3.7237 H 1 <0> 0.0558 48 H26 0.9716 1.4933 -4.9963 H 1 <0> 0.0589 49 H27 -0.0455 0.0127 -4.9946 H 1 <0> 0.0589 50 H28 -1.8324 1.2388 -6.2204 H 1 <0> 0.0613 51 H29 -0.8153 2.7194 -6.2221 H 1 <0> 0.0612 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 36 1 25 12 13 1 26 12 37 1 27 13 14 2 28 13 15 1 29 15 16 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 20 1 42 19 46 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 2 51 22 24 1 @MOLECULE ZINC03870074 33 33 0 0 0 SMALL USER_CHARGES (5-acetylamino-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid @ATOM 1 C1 4.1601 0.6593 2.4968 C.3 1 <0> -0.1665 2 C2 3.4537 1.0908 1.2374 C.2 1 <0> 0.5051 3 O1 4.0941 1.3412 0.2384 O.2 1 <0> -0.5225 4 N1 2.1104 1.1984 1.2214 N.am 1 <0> -0.7177 5 C3 1.4237 1.6178 -0.0028 C.3 1 <0> 0.1420 6 H1 1.9520 1.2226 -0.8705 H 1 <0> 0.1205 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1107 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0785 9 C5 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0461 10 H3 -1.7826 1.2670 -1.2105 H 1 <0> 0.0768 11 C6 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.0698 12 H4 -1.2105 3.5201 -0.3884 H 1 <0> 0.0765 13 O2 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3703 14 C7 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2585 15 H5 0.9003 3.5421 0.8146 H 1 <0> 0.0520 16 O3 2.7293 3.6479 -0.1409 O.3 1 <0> -0.5335 17 C8 -1.3666 3.6396 -2.5339 C.3 1 <0> 0.1357 18 O4 -1.4199 5.0672 -2.5011 O.3 1 <0> -0.7486 19 P1 -2.0674 5.9479 -3.6831 P.3 1 <0> 2.1317 20 O5 -1.4225 5.5986 -4.9686 O.2 1 <0> -1.1633 21 O6 -0.1088 1.0776 -2.4090 O.3 1 <0> -0.5568 22 O7 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5559 23 H6 3.4257 0.4802 3.2821 H 1 <0> 0.0710 24 H7 4.7177 -0.2574 2.3047 H 1 <0> 0.0888 25 H8 4.8478 1.4431 2.8143 H 1 <0> 0.0911 26 H9 1.5982 0.9981 2.0204 H 1 <0> 0.4010 27 H10 2.7860 4.6120 -0.1882 H 1 <0> 0.3830 28 H11 -0.7954 3.3172 -3.4045 H 1 <0> 0.0451 29 H12 -2.3787 3.2395 -2.5950 H 1 <0> 0.0499 30 H13 -0.5205 1.3603 -3.2371 H 1 <0> 0.3942 31 H14 -1.6023 1.2508 1.2519 H 1 <0> 0.3858 32 O8 -3.6460 5.6452 -3.7750 O.3 1 <0> -1.2008 33 O9 -1.8379 7.5114 -3.3749 O.3 1 <0> -1.1783 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 27 1 25 17 18 1 26 17 28 1 27 17 29 1 28 18 19 1 29 19 20 2 30 19 32 1 31 19 33 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC33820429 51 51 0 0 0 SMALL USER_CHARGES (E)-9-oxo-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-10-enoic acid @ATOM 1 C1 -3.7733 5.1038 3.4959 C.3 1 <0> -0.1561 2 C2 -3.3839 4.4032 2.1927 C.3 1 <0> -0.1255 3 C3 -2.0900 3.6146 2.4045 C.3 1 <0> -0.1219 4 C4 -1.7006 2.9140 1.1013 C.3 1 <0> -0.1202 5 C5 -0.4067 2.1253 1.3131 C.3 1 <0> -0.1457 6 C6 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0031 7 H1 -0.4836 2.1892 -0.6290 H 1 <0> 0.1601 8 C7 1.2859 0.6234 -0.0069 C.3 1 <0> 0.0136 9 H2 2.1731 0.5592 -0.6540 H 1 <0> 0.1684 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3155 11 C8 2.0986 0.5778 1.2614 C.2 1 <0> -0.0972 12 C9 2.4363 -0.5976 1.7957 C.2 1 <0> -0.2244 13 C10 3.2250 -0.6419 3.0266 C.2 1 <0> 0.3808 14 O2 3.5723 0.3900 3.5620 O.2 1 <0> -0.4570 15 C11 3.6064 -1.9692 3.6298 C.3 1 <0> -0.1665 16 C12 4.4229 -1.7352 4.9024 C.3 1 <0> -0.1128 17 C13 4.8101 -3.0828 5.5149 C.3 1 <0> -0.1192 18 C14 5.6266 -2.8488 6.7874 C.3 1 <0> -0.1201 19 C15 6.0138 -4.1964 7.3999 C.3 1 <0> -0.1196 20 C16 6.8303 -3.9625 8.6725 C.3 1 <0> -0.0997 21 C17 7.2175 -5.3100 9.2849 C.3 1 <0> -0.1584 22 C18 8.0218 -5.0796 10.5384 C.2 1 <0> 0.4568 23 O3 8.2607 -3.9531 10.9043 O.co2 1 <0> -0.6424 24 O4 8.4726 -6.1257 11.2483 O.co2 1 <0> -0.7803 25 H3 -4.7036 5.6708 3.3436 H 1 <0> 0.0537 26 H4 -2.9695 5.7919 3.7966 H 1 <0> 0.0545 27 H5 -3.9268 4.3524 4.2844 H 1 <0> 0.0545 28 H6 -4.1877 3.7151 1.8920 H 1 <0> 0.0608 29 H7 -3.2304 5.1546 1.4041 H 1 <0> 0.0611 30 H8 -1.2862 4.3028 2.7052 H 1 <0> 0.0640 31 H9 -2.2434 2.8632 3.1931 H 1 <0> 0.0632 32 H10 -2.5044 2.2259 0.8006 H 1 <0> 0.0653 33 H11 -1.5471 3.6654 0.3127 H 1 <0> 0.0665 34 H12 0.3971 2.8134 1.6139 H 1 <0> 0.0825 35 H13 -0.5602 1.3739 2.1016 H 1 <0> 0.0697 36 H14 2.4135 1.5134 1.7468 H 1 <0> 0.1414 37 H15 2.1215 -1.5332 1.3103 H 1 <0> 0.1344 38 H16 2.6959 -2.5347 3.8771 H 1 <0> 0.0987 39 H17 4.2082 -2.5407 2.9079 H 1 <0> 0.0992 40 H18 5.3334 -1.1697 4.6550 H 1 <0> 0.0674 41 H19 3.8211 -1.1637 5.6243 H 1 <0> 0.0671 42 H20 3.8996 -3.6483 5.7622 H 1 <0> 0.0608 43 H21 5.4119 -3.6543 4.7930 H 1 <0> 0.0609 44 H22 6.5371 -2.2833 6.5400 H 1 <0> 0.0611 45 H23 5.0248 -2.2772 7.5093 H 1 <0> 0.0610 46 H24 5.1033 -4.7619 7.6472 H 1 <0> 0.0558 47 H25 6.6156 -4.7679 6.6780 H 1 <0> 0.0558 48 H26 7.7408 -3.3970 8.4252 H 1 <0> 0.0589 49 H27 6.2285 -3.3910 9.3945 H 1 <0> 0.0588 50 H28 6.3070 -5.8755 9.5322 H 1 <0> 0.0612 51 H29 7.8193 -5.8815 8.5630 H 1 <0> 0.0613 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 2 24 11 36 1 25 12 13 1 26 12 37 1 27 13 14 2 28 13 15 1 29 15 16 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 20 1 42 19 46 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 2 51 22 24 1 @MOLECULE ZINC06184893 35 35 0 0 0 SMALL USER_CHARGES 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0871 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1016 3 H1 -1.9865 -0.1017 -0.8211 H 1 <0> 0.0969 4 C3 -1.4159 -2.0586 -0.1213 C.3 1 <0> 0.0923 5 H2 -0.8277 -2.4889 0.6893 H 1 <0> 0.0766 6 C4 -2.8522 -2.5861 -0.0491 C.3 1 <0> 0.0845 7 H3 -2.8430 -3.6753 -0.0894 H 1 <0> 0.0673 8 C5 -3.4881 -2.1255 1.2661 C.3 1 <0> 0.0574 9 H4 -2.9427 -2.5572 2.1053 H 1 <0> 0.0856 10 C6 -3.4255 -0.5980 1.3466 C.3 1 <0> 0.2148 11 H5 -3.8382 -0.2670 2.2996 H 1 <0> 0.1007 12 O1 -2.0654 -0.1722 1.2425 O.3 1 <0> -0.3739 13 O2 -4.1851 -0.0327 0.2763 O.3 1 <0> -0.3520 14 C7 -4.2858 1.3919 0.3241 C.3 1 <0> 0.0306 15 C8 -5.1158 1.8846 -0.8630 C.3 1 <0> 0.1145 16 H6 -6.0821 1.3804 -0.8649 H 1 <0> 0.1103 17 C9 -5.3288 3.3951 -0.7445 C.3 1 <0> 0.0470 18 O3 -6.1998 3.8366 -1.7878 O.3 1 <0> -0.5612 19 O4 -4.4251 1.5951 -2.0801 O.3 1 <0> -0.5381 20 O5 -4.8512 -2.5518 1.3124 O.3 1 <0> -0.5476 21 O6 -3.6056 -2.0734 -1.1498 O.3 1 <0> -0.5250 22 O7 -0.8365 -2.4210 -1.3763 O.3 1 <0> -0.5428 23 O8 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5682 24 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0733 25 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0506 26 H9 -4.7689 1.6910 1.2543 H 1 <0> 0.0558 27 H10 -3.2882 1.8285 0.2761 H 1 <0> 0.0648 28 H11 -5.7755 3.6242 0.2231 H 1 <0> 0.0551 29 H12 -4.3695 3.9052 -0.8318 H 1 <0> 0.0519 30 H13 -6.3797 4.7866 -1.7743 H 1 <0> 0.3817 31 H14 -3.5552 2.0121 -2.1474 H 1 <0> 0.3713 32 H15 -5.3168 -2.2939 2.1198 H 1 <0> 0.3861 33 H16 -4.5266 -2.3676 -1.1670 H 1 <0> 0.3845 34 H17 -0.7934 -3.3749 -1.5288 H 1 <0> 0.3844 35 H18 0.8606 1.8301 0.0037 H 1 <0> 0.3820 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 20 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 17 1 26 15 19 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 35 23 35 1 @MOLECULE ZINC03870078 33 33 0 0 0 SMALL USER_CHARGES [3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -2.3753 -4.4981 4.0564 C.3 1 <0> -0.1646 2 C2 -3.1283 -3.9005 2.8959 C.2 1 <0> 0.5144 3 O1 -4.0690 -4.4944 2.4130 O.2 1 <0> -0.5601 4 N1 -2.7563 -2.7060 2.3946 N.am 1 <0> -0.6708 5 C3 -3.4883 -2.1250 1.2664 C.3 1 <0> 0.1297 6 H1 -4.5334 -2.4309 1.3140 H 1 <0> 0.1047 7 C4 -2.8719 -2.6116 -0.0488 C.3 1 <0> 0.0984 8 H2 -3.4469 -2.2216 -0.8887 H 1 <0> 0.0779 9 C5 -1.4275 -2.1098 -0.1395 C.3 1 <0> 0.0534 10 H3 -0.9989 -2.4047 -1.0973 H 1 <0> 0.0613 11 C6 -1.4176 -0.5833 -0.0229 C.3 1 <0> 0.0596 12 H4 -1.9706 -0.1515 -0.8570 H 1 <0> 0.0708 13 O2 -2.0326 -0.1967 1.2077 O.3 1 <0> -0.3622 14 C7 -3.3988 -0.5980 1.3287 C.3 1 <0> 0.3211 15 H5 -3.9780 -0.1663 0.5124 H 1 <0> 0.0532 16 O3 -3.9211 -0.1405 2.5777 O.3 1 <0> -0.7183 17 P1 -4.6329 1.2922 2.7585 P.3 1 <0> 2.1197 18 O4 -3.7209 2.3589 2.2886 O.2 1 <0> -1.1484 19 C8 0.0265 -0.0787 -0.0523 C.3 1 <0> 0.0884 20 O5 0.0317 1.3502 -0.0603 O.3 1 <0> -0.5439 21 O6 -0.6580 -2.6749 0.9238 O.3 1 <0> -0.5328 22 O7 -2.8847 -4.0401 -0.0830 O.3 1 <0> -0.5275 23 H6 -2.8286 -4.1695 4.9916 H 1 <0> 0.0863 24 H7 -2.4167 -5.5856 3.9950 H 1 <0> 0.0798 25 H8 -1.3359 -4.1716 4.0220 H 1 <0> 0.0730 26 H9 -2.0039 -2.2310 2.7808 H 1 <0> 0.4059 27 H10 0.5225 -0.4489 -0.9495 H 1 <0> 0.0504 28 H11 0.5553 -0.4390 0.8301 H 1 <0> 0.0533 29 H12 0.9164 1.7402 -0.0787 H 1 <0> 0.3706 30 H13 0.2678 -2.3958 0.9307 H 1 <0> 0.3638 31 H14 -2.5021 -4.4177 -0.8868 H 1 <0> 0.3602 32 O8 -5.9916 1.3292 1.8957 O.3 1 <0> -1.1945 33 O9 -4.9779 1.5276 4.3134 O.3 1 <0> -1.1726 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 19 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 32 1 27 17 33 1 28 19 20 1 29 19 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC06184894 35 35 0 0 0 SMALL USER_CHARGES 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.0079 1.1540 -2.4904 C.3 1 <0> 0.0857 2 C2 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.1075 3 H1 -1.7647 1.1821 -1.2435 H 1 <0> 0.0987 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0860 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0838 6 C4 -0.7322 1.5811 1.2663 C.3 1 <0> 0.0880 7 H3 -0.1762 1.2698 2.1507 H 1 <0> 0.0670 8 C5 -0.8153 3.1100 1.2252 C.3 1 <0> 0.0605 9 H4 0.1904 3.5300 1.2415 H 1 <0> 0.0902 10 C6 -1.5286 3.5402 -0.0592 C.3 1 <0> 0.2177 11 H5 -1.5529 4.6286 -0.1145 H 1 <0> 0.0977 12 O1 -0.8255 3.0210 -1.1898 O.3 1 <0> -0.3700 13 O2 -2.8647 3.0333 -0.0550 O.3 1 <0> -0.3559 14 C7 -3.6566 3.4728 -1.1604 C.3 1 <0> 0.0307 15 C8 -5.0596 2.8720 -1.0535 C.3 1 <0> 0.1146 16 H6 -5.4894 3.1231 -0.0838 H 1 <0> 0.1105 17 C9 -5.9436 3.4397 -2.1657 C.3 1 <0> 0.0468 18 O3 -7.2824 2.9694 -1.9969 O.3 1 <0> -0.5615 19 O4 -4.9808 1.4513 -1.1860 O.3 1 <0> -0.5390 20 O5 -1.5484 3.5791 2.3586 O.3 1 <0> -0.5518 21 O6 -2.0499 1.0301 1.3116 O.3 1 <0> -0.5345 22 O7 1.3275 1.5816 -0.0021 O.3 1 <0> -0.5475 23 O8 -0.7611 1.5273 -3.6460 O.3 1 <0> -0.5694 24 H7 0.9684 1.6378 -2.5212 H 1 <0> 0.0635 25 H8 0.1230 0.0720 -2.4760 H 1 <0> 0.0612 26 H9 -3.7252 4.5605 -1.1484 H 1 <0> 0.0557 27 H10 -3.1923 3.1482 -2.0917 H 1 <0> 0.0644 28 H11 -5.9324 4.5286 -2.1186 H 1 <0> 0.0554 29 H12 -5.5635 3.1139 -3.1339 H 1 <0> 0.0519 30 H13 -7.8997 3.2904 -2.6685 H 1 <0> 0.3818 31 H14 -4.6068 1.1549 -2.0271 H 1 <0> 0.3708 32 H15 -1.6404 4.5409 2.3970 H 1 <0> 0.3853 33 H16 -2.5638 1.3024 2.0842 H 1 <0> 0.3905 34 H17 1.8569 1.2997 0.7564 H 1 <0> 0.3816 35 H18 -0.3458 1.2789 -4.4833 H 1 <0> 0.3821 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 20 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 17 1 26 15 19 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 35 23 35 1 @MOLECULE ZINC03870079 33 33 0 0 0 SMALL USER_CHARGES [3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1670 2 C2 -0.7181 1.5718 1.2479 C.2 1 <0> 0.5072 3 O1 -1.7145 2.2562 1.1498 O.2 1 <0> -0.5037 4 N1 -0.2416 1.2460 2.4658 N.am 1 <0> -0.7175 5 C3 -0.9273 1.7184 3.6711 C.3 1 <0> 0.1330 6 H1 -2.0022 1.7439 3.4923 H 1 <0> 0.1116 7 C4 -0.6246 0.7716 4.8366 C.3 1 <0> 0.1072 8 H2 0.4536 0.7066 4.9830 H 1 <0> 0.0754 9 C5 -1.2823 1.3177 6.1076 C.3 1 <0> 0.0537 10 H3 -1.0260 0.6796 6.9534 H 1 <0> 0.0660 11 C6 -0.7738 2.7384 6.3660 C.3 1 <0> 0.0577 12 H4 0.3028 2.7140 6.5351 H 1 <0> 0.0695 13 O2 -1.0597 3.5590 5.2316 O.3 1 <0> -0.3591 14 C7 -0.4325 3.1236 4.0236 C.3 1 <0> 0.3171 15 H5 0.6485 3.1043 4.1619 H 1 <0> 0.0385 16 O3 -0.7616 4.0244 2.9643 O.3 1 <0> -0.7030 17 P1 0.1238 5.3214 2.6092 P.3 1 <0> 2.1262 18 O4 1.5251 4.9110 2.3678 O.2 1 <0> -1.1648 19 C8 -1.4713 3.3134 7.6004 C.3 1 <0> 0.0871 20 O5 -0.9137 4.5921 7.9102 O.3 1 <0> -0.5428 21 O6 -2.7011 1.3417 5.9387 O.3 1 <0> -0.5362 22 O7 -1.1485 -0.5259 4.5469 O.3 1 <0> -0.5420 23 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0742 24 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0873 25 H8 -0.5399 1.4469 -0.8751 H 1 <0> 0.0868 26 H9 0.5554 0.6986 2.5442 H 1 <0> 0.3901 27 H10 -2.5370 3.4209 7.3985 H 1 <0> 0.0547 28 H11 -1.3277 2.6400 8.4455 H 1 <0> 0.0504 29 H12 -1.3093 5.0167 8.6838 H 1 <0> 0.3706 30 H13 -3.1830 1.6772 6.7070 H 1 <0> 0.3700 31 H14 -0.9925 -1.1777 5.2439 H 1 <0> 0.3670 32 O8 -0.4641 6.0269 1.2868 O.3 1 <0> -1.1746 33 O9 0.0728 6.3592 3.8390 O.3 1 <0> -1.1907 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 19 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 32 1 27 17 33 1 28 19 20 1 29 19 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC03870080 33 33 0 0 0 SMALL USER_CHARGES [3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 0.9806 -2.1786 2.9968 C.3 1 <0> -0.1654 2 C2 0.3029 -1.6772 1.7476 C.2 1 <0> 0.5096 3 O1 -0.5645 -2.3408 1.2203 O.2 1 <0> -0.5728 4 N1 0.6609 -0.4914 1.2164 N.am 1 <0> -0.6695 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1288 6 H1 -1.0421 -0.3169 0.0035 H 1 <0> 0.1059 7 C4 0.7070 -0.5792 -1.2303 C.3 1 <0> 0.1024 8 H2 0.7054 -1.6679 -1.1763 H 1 <0> 0.0731 9 C5 2.1512 -0.0698 -1.2630 C.3 1 <0> 0.0521 10 H3 2.6440 -0.4297 -2.1661 H 1 <0> 0.0618 11 C6 2.1443 1.4611 -1.2592 C.3 1 <0> 0.0643 12 H4 1.6452 1.8245 -2.1575 H 1 <0> 0.0758 13 O2 1.4471 1.9301 -0.1034 O.3 1 <0> -0.3656 14 C7 0.0782 1.5243 -0.0431 C.3 1 <0> 0.3230 15 H5 -0.4481 1.8886 -0.9253 H 1 <0> 0.0620 16 O3 -0.5283 2.0665 1.1317 O.3 1 <0> -0.7241 17 P1 -1.2590 3.5009 1.1590 P.3 1 <0> 2.1220 18 O4 -0.3243 4.5401 0.6723 O.2 1 <0> -1.1500 19 C8 3.5842 1.9777 -1.2311 C.3 1 <0> 0.0868 20 O5 3.5815 3.4021 -1.3450 O.3 1 <0> -0.5429 21 O6 2.8524 -0.5483 -0.1134 O.3 1 <0> -0.5419 22 O7 0.0230 -0.1583 -2.4122 O.3 1 <0> -0.5402 23 H6 0.4342 -1.8279 3.8723 H 1 <0> 0.0905 24 H7 0.9949 -3.2685 2.9900 H 1 <0> 0.0825 25 H8 2.0029 -1.8020 3.0317 H 1 <0> 0.0769 26 H9 1.3547 0.0393 1.6381 H 1 <0> 0.4117 27 H10 4.0554 1.6892 -0.2915 H 1 <0> 0.0516 28 H11 4.1408 1.5477 -2.0638 H 1 <0> 0.0491 29 H12 4.4631 3.7993 -1.3343 H 1 <0> 0.3696 30 H13 3.7754 -0.2634 -0.0690 H 1 <0> 0.3705 31 H14 0.4162 -0.4868 -3.2323 H 1 <0> 0.3729 32 O8 -2.5578 3.4598 0.2086 O.3 1 <0> -1.1950 33 O9 -1.7076 3.8461 2.6662 O.3 1 <0> -1.1752 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 19 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 32 1 27 17 33 1 28 19 20 1 29 19 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC03870081 33 33 0 0 0 SMALL USER_CHARGES [3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 0.0525 0.6440 -4.8488 C.3 1 <0> -0.1651 2 C2 -0.6918 1.0612 -3.6067 C.2 1 <0> 0.5041 3 O1 -1.8833 1.2816 -3.6590 O.2 1 <0> -0.5050 4 N1 -0.0335 1.1894 -2.4376 N.am 1 <0> -0.7175 5 C3 -0.7571 1.5950 -1.2301 C.3 1 <0> 0.1333 6 H1 -1.7628 1.1751 -1.2488 H 1 <0> 0.1141 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1073 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0737 9 C5 -0.7333 1.5816 1.2655 C.3 1 <0> 0.0526 10 H3 -0.1779 1.2703 2.1502 H 1 <0> 0.0658 11 C6 -0.8203 3.1096 1.2252 C.3 1 <0> 0.0628 12 H4 0.1853 3.5301 1.2343 H 1 <0> 0.0736 13 O2 -1.4965 3.5173 0.0341 O.3 1 <0> -0.3632 14 C7 -0.8414 3.1225 -1.1730 C.3 1 <0> 0.3167 15 H5 0.1640 3.5431 -1.1952 H 1 <0> 0.0470 16 O3 -1.5832 3.6012 -2.2966 O.3 1 <0> -0.7089 17 P1 -1.3211 5.0389 -2.9723 P.3 1 <0> 2.1294 18 O4 0.1045 5.1525 -3.3532 O.2 1 <0> -1.1656 19 C8 -1.5934 3.6094 2.4473 C.3 1 <0> 0.0854 20 O5 -1.5739 5.0380 2.4718 O.3 1 <0> -0.5420 21 O6 -2.0511 1.0308 1.3092 O.3 1 <0> -0.5455 22 O7 1.3273 1.5821 -0.0021 O.3 1 <0> -0.5434 23 H6 0.0401 -0.4427 -4.9321 H 1 <0> 0.0791 24 H7 -0.4278 1.0810 -5.7242 H 1 <0> 0.0919 25 H8 1.0837 0.9920 -4.7886 H 1 <0> 0.0755 26 H9 0.9195 1.0132 -2.3958 H 1 <0> 0.3958 27 H10 -2.6248 3.2610 2.3922 H 1 <0> 0.0525 28 H11 -1.1277 3.2240 3.3543 H 1 <0> 0.0486 29 H12 -2.0463 5.4250 3.2216 H 1 <0> 0.3694 30 H13 -2.5659 1.3033 2.0811 H 1 <0> 0.3759 31 H14 1.8568 1.3004 0.7564 H 1 <0> 0.3725 32 O8 -2.2410 5.1907 -4.2849 O.3 1 <0> -1.1777 33 O9 -1.6900 6.2012 -1.9211 O.3 1 <0> -1.1932 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 11 1 17 9 21 1 18 11 12 1 19 11 13 1 20 11 19 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 17 1 25 17 18 2 26 17 32 1 27 17 33 1 28 19 20 1 29 19 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC02572323 40 39 0 0 0 SMALL USER_CHARGES [3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethyl-ammonium @ATOM 1 C1 4.3884 5.4780 0.1566 C.3 1 <0> -0.1488 2 C2 4.3958 3.9568 -0.0068 C.3 1 <0> -0.0877 3 C3 4.7243 3.3011 1.3360 C.3 1 <0> -0.1549 4 C4 3.0183 3.4880 -0.4798 C.3 1 <0> -0.1115 5 C5 3.0598 2.0076 -0.7585 C.2 1 <0> 0.4547 6 O1 4.0859 1.3907 -0.5956 O.2 1 <0> -0.4997 7 O2 1.9569 1.3742 -1.1878 O.3 1 <0> -0.3288 8 C6 2.0377 -0.0687 -1.3277 C.3 1 <0> 0.0950 9 H1 2.6751 -0.4748 -0.5423 H 1 <0> 0.0899 10 C7 2.6294 -0.4161 -2.6953 C.3 1 <0> -0.1862 11 C8 1.7775 0.1908 -3.7801 C.2 1 <0> 0.4592 12 O3 0.8609 0.9227 -3.4900 O.co2 1 <0> -0.6299 13 C9 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0090 14 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2704 15 C10 -0.0057 0.9461 0.4404 C.3 1 <0> -0.0436 16 C11 1.0884 -1.0810 1.1099 C.3 1 <0> -0.0539 17 C12 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0416 18 H2 3.6359 5.7607 0.8927 H 1 <0> 0.0566 19 H3 5.3698 5.8119 0.4936 H 1 <0> 0.0622 20 H4 4.1544 5.9451 -0.8000 H 1 <0> 0.0597 21 H5 5.1483 3.6740 -0.7430 H 1 <0> 0.0825 22 H6 4.7295 2.2174 1.2195 H 1 <0> 0.0679 23 H7 5.7056 3.6351 1.6729 H 1 <0> 0.0583 24 H8 3.9718 3.5838 2.0721 H 1 <0> 0.0491 25 H9 2.7458 4.0216 -1.3903 H 1 <0> 0.1123 26 H10 2.2794 3.6912 0.2954 H 1 <0> 0.1023 27 H11 3.6424 -0.0196 -2.7642 H 1 <0> 0.0917 28 H12 2.6542 -1.4992 -2.8159 H 1 <0> 0.0894 29 H13 0.6783 -1.7360 -1.4424 H 1 <0> 0.1375 30 H14 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1684 31 H15 0.9815 1.4005 0.5242 H 1 <0> 0.1197 32 H16 -0.5570 1.4218 -0.3708 H 1 <0> 0.1303 33 H17 -0.5483 1.0805 1.3762 H 1 <0> 0.1110 34 H18 0.7184 -0.9451 2.1261 H 1 <0> 0.1201 35 H19 1.1950 -2.1455 0.9014 H 1 <0> 0.1212 36 H20 2.0572 -0.5919 1.0075 H 1 <0> 0.1171 37 H21 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1231 38 H22 -1.0611 -2.2122 0.0889 H 1 <0> 0.1181 39 H23 -1.5377 -1.0118 1.3136 H 1 <0> 0.1177 40 O4 2.0369 -0.0817 -5.0686 O.co2 1 <0> -0.7491 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 9 1 18 8 10 1 19 8 13 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 2 24 11 40 1 25 13 14 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 16 1 30 14 17 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 @MOLECULE ZINC01609418 42 42 0 0 0 SMALL USER_CHARGES 6-methyl-2-(4-methyl-1-cyclohex-3-enyl)-hept-5-en-2-ol @ATOM 1 C1 -3.0755 -5.1412 5.1339 C.3 1 <0> -0.1236 2 C2 -2.2307 -4.3706 4.1523 C.2 1 <0> -0.1245 3 C3 -2.7953 -3.4175 3.4828 C.2 1 <0> -0.1625 4 C4 -2.0879 -2.5668 2.4675 C.3 1 <0> -0.0860 5 C5 -0.5726 -2.6957 2.6377 C.3 1 <0> -0.1102 6 H1 -0.2634 -2.1972 3.5564 H 1 <0> 0.0721 7 C6 -0.2133 -4.1850 2.7131 C.3 1 <0> -0.1110 8 C7 -0.7872 -4.7563 4.0115 C.3 1 <0> -0.0848 9 C8 0.1355 -2.0556 1.4420 C.3 1 <0> 0.1373 10 C9 -0.3012 -2.7580 0.1548 C.3 1 <0> -0.1471 11 C10 -0.2338 -0.5729 1.3644 C.3 1 <0> -0.1391 12 C11 0.3730 0.0383 0.0998 C.3 1 <0> -0.0968 13 C12 0.0093 1.4988 0.0234 C.2 1 <0> -0.1680 14 C13 0.9465 2.3996 -0.1388 C.2 1 <0> -0.1341 15 C14 2.3634 1.9705 -0.4202 C.3 1 <0> -0.1291 16 C15 0.6076 3.8649 -0.0439 C.3 1 <0> -0.1184 17 O1 1.5497 -2.1866 1.5999 O.3 1 <0> -0.5556 18 H2 -3.0286 -4.6593 6.1104 H 1 <0> 0.0645 19 H3 -4.1088 -5.1603 4.7874 H 1 <0> 0.0611 20 H4 -2.7001 -6.1614 5.2138 H 1 <0> 0.0615 21 H5 -3.8407 -3.2189 3.6680 H 1 <0> 0.1021 22 H6 -2.3788 -1.5245 2.5983 H 1 <0> 0.0722 23 H7 -2.3682 -2.8951 1.4666 H 1 <0> 0.0785 24 H8 -0.6440 -4.7095 1.8601 H 1 <0> 0.0657 25 H9 0.8705 -4.3013 2.7055 H 1 <0> 0.0733 26 H10 -0.7034 -5.8429 3.9963 H 1 <0> 0.0711 27 H11 -0.2243 -4.3643 4.8586 H 1 <0> 0.0710 28 H12 0.2033 -2.3020 -0.6970 H 1 <0> 0.0656 29 H13 -0.0380 -3.8144 0.2101 H 1 <0> 0.0644 30 H14 -1.3799 -2.6581 0.0344 H 1 <0> 0.0718 31 H15 0.1555 -0.0551 2.2410 H 1 <0> 0.0638 32 H16 -1.3185 -0.4698 1.3333 H 1 <0> 0.0733 33 H17 -0.0162 -0.4794 -0.7768 H 1 <0> 0.0710 34 H18 1.4577 -0.0648 0.1309 H 1 <0> 0.0824 35 H19 -1.0245 1.8024 0.0978 H 1 <0> 0.1058 36 H20 2.3964 0.8888 -0.5506 H 1 <0> 0.0732 37 H21 2.7166 2.4570 -1.3294 H 1 <0> 0.0645 38 H22 3.0021 2.2554 0.4159 H 1 <0> 0.0626 39 H23 0.7201 4.1978 0.9879 H 1 <0> 0.0663 40 H24 1.2796 4.4355 -0.6851 H 1 <0> 0.0607 41 H25 -0.4219 4.0214 -0.3660 H 1 <0> 0.0610 42 H26 1.8973 -1.7639 2.3971 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 17 1 23 10 28 1 24 10 29 1 25 10 30 1 26 11 12 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 2 33 13 35 1 34 14 15 1 35 14 16 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 42 17 42 1 @MOLECULE ZINC03870085 39 39 0 0 0 SMALL USER_CHARGES 5-acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 4.8674 -1.3168 1.1432 C.3 1 <0> -0.1725 2 C2 4.1361 -0.8062 -0.0715 C.2 1 <0> 0.5151 3 O1 4.7482 -0.5619 -1.0896 O.2 1 <0> -0.5362 4 N1 2.8019 -0.6209 -0.0264 N.am 1 <0> -0.7117 5 C3 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.1364 6 H1 2.5584 -0.5213 -2.1085 H 1 <0> 0.1003 7 C4 2.1472 1.4060 -1.2327 C.3 1 <0> 0.0938 8 H2 1.6615 1.7737 -2.1366 H 1 <0> 0.0644 9 C5 1.4195 1.9533 -0.0010 C.3 1 <0> -0.1424 10 C6 -0.0173 1.4248 0.0099 C.3 1 <0> 0.2508 11 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3462 12 C7 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.0562 13 H3 0.1098 -0.2376 -2.0481 H 1 <0> 0.0761 14 C8 0.5653 -2.0990 -1.0634 C.3 1 <0> 0.0911 15 H4 1.0843 -2.4338 -0.1653 H 1 <0> 0.1094 16 C9 -0.8965 -2.5467 -1.0046 C.3 1 <0> 0.0843 17 H5 -1.4155 -2.2119 -1.9027 H 1 <0> 0.1007 18 C10 -0.9594 -4.0729 -0.9182 C.3 1 <0> 0.0464 19 O3 -2.3224 -4.4978 -0.9806 O.3 1 <0> -0.5640 20 O4 -1.5227 -1.9782 0.1473 O.3 1 <0> -0.5204 21 O5 1.1916 -2.6675 -2.2153 O.3 1 <0> -0.5442 22 C11 -0.7223 1.9110 1.2499 C.2 1 <0> 0.4695 23 O6 -1.7639 2.5159 1.1547 O.co2 1 <0> -0.6152 24 O7 -0.7081 1.8984 -1.1480 O.3 1 <0> -0.5700 25 O8 3.5103 1.8346 -1.2144 O.3 1 <0> -0.5466 26 H6 4.8988 -2.4060 1.1172 H 1 <0> 0.0869 27 H7 5.8842 -0.9240 1.1470 H 1 <0> 0.0882 28 H8 4.3482 -0.9897 2.0441 H 1 <0> 0.0791 29 H9 2.3124 -0.8163 0.7879 H 1 <0> 0.4034 30 H10 1.4066 3.0425 -0.0396 H 1 <0> 0.0727 31 H11 1.9348 1.6259 0.9019 H 1 <0> 0.0978 32 H12 -0.4051 -4.5071 -1.7503 H 1 <0> 0.0591 33 H13 -0.5190 -4.4021 0.0229 H 1 <0> 0.0473 34 H14 -2.4382 -5.4566 -0.9312 H 1 <0> 0.3754 35 H15 -1.1121 -2.2338 0.9846 H 1 <0> 0.3751 36 H16 0.7810 -2.4119 -3.0526 H 1 <0> 0.3768 37 H17 -1.6263 1.6010 -1.2072 H 1 <0> 0.3828 38 H18 3.6208 2.7952 -1.2290 H 1 <0> 0.3699 39 O9 -0.1930 1.6722 2.4601 O.co2 1 <0> -0.7397 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 29 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 25 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 22 1 20 10 24 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 20 1 30 18 19 1 31 18 32 1 32 18 33 1 33 19 34 1 34 20 35 1 35 21 36 1 36 22 23 2 37 22 39 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC13373392 23 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0466 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1189 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1265 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0014 5 H2 -2.0427 -0.1709 -0.6839 H 1 <0> 0.1429 6 C4 -1.4228 -2.0532 0.1601 C.2 1 <0> 0.3536 7 C5 -2.4136 -2.3955 1.2623 C.3 1 <0> 0.0117 8 C6 -2.8963 -1.0511 1.7693 C.2 1 <0> 0.4959 9 O1 -3.9097 -0.8441 2.3937 O.2 1 <0> -0.3827 10 O2 -1.9882 -0.1282 1.3957 O.3 1 <0> -0.3040 11 O3 -3.5057 -3.1509 0.7344 O.3 1 <0> -0.6499 12 P1 -3.8712 -4.6349 1.2405 P.3 1 <0> 2.0173 13 O4 -2.6117 -5.5570 1.1076 O.2 1 <0> -0.5486 14 O5 -4.3218 -4.5792 2.7399 O.3 1 <0> -0.5400 15 O6 -5.0360 -5.2127 0.3664 O.3 1 <0> -0.5168 16 O7 -0.7853 -2.8091 -0.5331 O.2 1 <0> -0.3339 17 O8 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5229 18 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5611 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0564 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0699 21 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3808 22 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3873 23 H7 -1.9185 -2.9479 2.0609 H 1 <0> 0.1508 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 16 2 13 7 8 1 14 7 11 1 15 7 23 1 16 8 9 2 17 8 10 1 18 11 12 1 19 12 13 2 20 12 14 1 21 12 15 1 22 17 21 1 23 18 22 1 @MOLECULE ZINC03870086 39 39 0 0 0 SMALL USER_CHARGES 5-acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 -3.9335 5.5365 0.0244 C.3 1 <0> -0.1712 2 C2 -2.4984 5.9733 -0.1203 C.2 1 <0> 0.5116 3 O1 -2.2350 7.0115 -0.6893 O.2 1 <0> -0.5528 4 N1 -1.5078 5.2103 0.3826 N.am 1 <0> -0.7100 5 C3 -0.1128 5.6349 0.2420 C.3 1 <0> 0.1341 6 H1 -0.0544 6.7214 0.3073 H 1 <0> 0.1026 7 C4 0.4298 5.1738 -1.1142 C.3 1 <0> 0.0974 8 H2 -0.1980 5.5705 -1.9121 H 1 <0> 0.0561 9 C5 0.4151 3.6429 -1.1639 C.3 1 <0> -0.1472 10 C6 1.2350 3.0943 0.0069 C.3 1 <0> 0.2557 11 O2 0.6962 3.5860 1.2357 O.3 1 <0> -0.3512 12 C7 0.7275 5.0094 1.3584 C.3 1 <0> 0.0612 13 H3 1.7569 5.3587 1.2781 H 1 <0> 0.0841 14 C8 0.1549 5.4171 2.7174 C.3 1 <0> 0.0882 15 H4 -0.8746 5.0681 2.7974 H 1 <0> 0.1060 16 C9 0.9939 4.7907 3.8330 C.3 1 <0> 0.0845 17 H5 2.0235 5.1396 3.7530 H 1 <0> 0.1007 18 C10 0.4214 5.1984 5.1920 C.3 1 <0> 0.0464 19 O3 1.2708 4.7106 6.2324 O.3 1 <0> -0.5638 20 O4 0.9626 3.3673 3.7105 O.3 1 <0> -0.5199 21 O5 0.1863 6.8405 2.8398 O.3 1 <0> -0.5462 22 C11 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4671 23 O6 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6161 24 O7 2.5933 3.5191 -0.1218 O.3 1 <0> -0.5537 25 O8 1.7690 5.6446 -1.2785 O.3 1 <0> -0.5482 26 H6 -3.9722 4.5874 0.5590 H 1 <0> 0.0780 27 H7 -4.4884 6.2907 0.5823 H 1 <0> 0.0921 28 H8 -4.3778 5.4154 -0.9636 H 1 <0> 0.0934 29 H9 -1.7185 4.3800 0.8377 H 1 <0> 0.4090 30 H10 0.8511 3.3047 -2.1039 H 1 <0> 0.0737 31 H11 -0.6119 3.2858 -1.0883 H 1 <0> 0.0964 32 H12 0.3628 6.2852 5.2503 H 1 <0> 0.0587 33 H13 -0.5759 4.7740 5.3082 H 1 <0> 0.0465 34 H14 0.9684 4.9327 7.1237 H 1 <0> 0.3749 35 H15 0.0758 2.9866 3.7724 H 1 <0> 0.3738 36 H16 1.0730 7.2212 2.7780 H 1 <0> 0.3778 37 H17 3.1717 3.2077 0.5878 H 1 <0> 0.3761 38 H18 2.1757 5.3887 -2.1176 H 1 <0> 0.3786 39 O9 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7444 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 29 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 25 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 22 1 20 10 24 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 20 1 30 18 19 1 31 18 32 1 32 18 33 1 33 19 34 1 34 20 35 1 35 21 36 1 36 22 23 2 37 22 39 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC01849758 42 42 0 0 0 SMALL USER_CHARGES 6-methyl-2-(4-methyl-1-cyclohex-3-enyl)-hept-5-en-2-ol @ATOM 1 C1 1.8703 1.7387 5.0955 C.3 1 <0> -0.1239 2 C2 1.5561 2.0225 3.6492 C.2 1 <0> -0.1217 3 C3 1.6255 1.0404 2.8089 C.2 1 <0> -0.1635 4 C4 1.3375 1.1654 1.3405 C.3 1 <0> -0.0858 5 C5 1.3659 2.6372 0.9226 C.3 1 <0> -0.1117 6 H1 2.3912 3.0063 0.9504 H 1 <0> 0.0788 7 C6 0.5018 3.4412 1.9023 C.3 1 <0> -0.1105 8 C7 1.1826 3.4264 3.2727 C.3 1 <0> -0.0859 9 C8 0.8060 2.7806 -0.4941 C.3 1 <0> 0.1369 10 C9 0.8265 4.2545 -0.9039 C.3 1 <0> -0.1451 11 C10 1.6645 1.9689 -1.4663 C.3 1 <0> -0.1395 12 C11 1.1812 2.2109 -2.8976 C.3 1 <0> -0.0944 13 C12 2.0268 1.4115 -3.8552 C.2 1 <0> -0.1692 14 C13 1.4658 0.5302 -4.6456 C.2 1 <0> -0.1332 15 C14 -0.0024 0.2201 -4.5067 C.3 1 <0> -0.1211 16 C15 2.2887 -0.1735 -5.6938 C.3 1 <0> -0.1189 17 O1 -0.5379 2.2958 -0.5264 O.3 1 <0> -0.5547 18 H2 0.9564 1.4532 5.6166 H 1 <0> 0.0656 19 H3 2.5931 0.9251 5.1574 H 1 <0> 0.0609 20 H4 2.2886 2.6323 5.5586 H 1 <0> 0.0616 21 H5 1.9118 0.0700 3.1867 H 1 <0> 0.1020 22 H6 0.3518 0.7496 1.1317 H 1 <0> 0.0700 23 H7 2.0875 0.6142 0.7732 H 1 <0> 0.0726 24 H8 0.4085 4.4686 1.5506 H 1 <0> 0.0697 25 H9 -0.4856 2.9858 1.9788 H 1 <0> 0.0689 26 H10 2.0814 4.0419 3.2362 H 1 <0> 0.0718 27 H11 0.4999 3.8314 4.0197 H 1 <0> 0.0714 28 H12 0.2150 4.8327 -0.2113 H 1 <0> 0.0655 29 H13 1.8516 4.6242 -0.8792 H 1 <0> 0.0684 30 H14 0.4277 4.3566 -1.9131 H 1 <0> 0.0667 31 H15 2.7058 2.2785 -1.3771 H 1 <0> 0.0699 32 H16 1.5790 0.9086 -1.2283 H 1 <0> 0.0662 33 H17 0.1399 1.9013 -2.9868 H 1 <0> 0.0791 34 H18 1.2667 3.2712 -3.1356 H 1 <0> 0.0733 35 H19 3.0952 1.5651 -3.8899 H 1 <0> 0.1054 36 H20 -0.5827 0.9481 -5.0737 H 1 <0> 0.0656 37 H21 -0.2003 -0.7806 -4.8906 H 1 <0> 0.0601 38 H22 -0.2861 0.2687 -3.4554 H 1 <0> 0.0679 39 H23 2.7079 -1.0876 -5.2733 H 1 <0> 0.0648 40 H24 1.6560 -0.4224 -6.5458 H 1 <0> 0.0629 41 H25 3.0972 0.4804 -6.0205 H 1 <0> 0.0613 42 H26 -0.6266 1.3657 -0.2773 H 1 <0> 0.3714 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 17 1 23 10 28 1 24 10 29 1 25 10 30 1 26 11 12 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 14 2 33 13 35 1 34 14 15 1 35 14 16 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 42 17 42 1 @MOLECULE ZINC05372441 32 33 0 0 0 SMALL USER_CHARGES [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.2994 5.4715 2.3515 C.2 1 <0> 0.2424 2 N1 0.7233 6.4793 3.0707 N.2 1 <0> -0.4930 3 C2 0.4573 6.1913 4.3578 C.2 1 <0> 0.1306 4 N2 -0.1291 5.0148 4.3960 N.2 1 <0> -0.2628 5 N3 -0.2274 4.5631 3.1933 N.pl3 1 <0> -0.2903 6 C3 -0.8186 3.2797 2.8067 C.3 1 <0> 0.2697 7 H1 -1.8905 3.2815 3.0046 H 1 <0> 0.1205 8 C4 -0.1336 2.1216 3.5658 C.3 1 <0> 0.0413 9 H2 -0.7302 1.8247 4.4283 H 1 <0> 0.0900 10 C5 -0.0732 0.9772 2.5294 C.3 1 <0> 0.0863 11 H3 -0.6399 0.1145 2.8796 H 1 <0> 0.0924 12 C6 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0855 13 H4 -1.7865 1.3187 1.2276 H 1 <0> 0.1016 14 O1 -0.5655 3.0069 1.4112 O.3 1 <0> -0.3341 15 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1480 16 O2 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7585 17 P1 -0.2267 1.2297 -2.6516 P.3 1 <0> 2.1342 18 O3 1.1822 1.6483 -2.8247 O.2 1 <0> -1.1637 19 O4 1.2829 0.6130 2.2642 O.3 1 <0> -0.5202 20 O5 1.1832 2.4970 3.9746 O.3 1 <0> -0.5344 21 C8 0.7636 7.0491 5.5227 C.2 1 <0> 0.6307 22 O6 0.4730 6.6787 6.6434 O.2 1 <0> -0.5286 23 N4 1.3651 8.2415 5.3419 N.am 1 <0> -0.8327 24 H5 0.3615 5.3843 1.2768 H 1 <0> 0.2354 25 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0577 26 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0572 27 H8 1.7428 0.2294 3.0234 H 1 <0> 0.3759 28 H9 1.2042 3.2120 4.6252 H 1 <0> 0.3776 29 H10 1.5970 8.5371 4.4476 H 1 <0> 0.4136 30 H11 1.5660 8.8042 6.1060 H 1 <0> 0.4084 31 O7 -0.3532 -0.3528 -2.9199 O.3 1 <0> -1.2013 32 O8 -1.1558 2.0271 -3.6970 O.3 1 <0> -1.1796 @BOND 1 1 5 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 4 2 6 3 21 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 20 1 15 10 11 1 16 10 12 1 17 10 19 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 25 1 23 15 26 1 24 16 17 1 25 17 18 2 26 17 31 1 27 17 32 1 28 19 27 1 29 20 28 1 30 21 22 2 31 21 23 am 32 23 29 1 33 23 30 1 @MOLECULE ZINC20231807 18 18 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0454 2 C2 1.0662 1.8819 0.0020 C.2 1 <0> 0.0022 3 N1 0.5992 3.1686 0.0125 N.pl3 1 <0> -0.5715 4 H1 1.3070 4.0106 0.0100 H 1 <0> 0.4456 5 C3 -0.7496 3.1039 0.0246 C.2 1 <0> 0.1723 6 N2 -1.1084 1.8492 0.0167 N.2 1 <0> -0.5002 7 C4 2.5100 1.4504 -0.0129 C.3 1 <0> -0.0227 8 C5 2.9499 1.1911 -1.4552 C.3 1 <0> 0.0815 9 H2 2.2657 0.5015 -1.9713 H 1 <0> 0.0509 10 C6 4.3536 0.6426 -1.4613 C.2 1 <0> 0.4361 11 O1 5.2499 1.2821 -1.9588 O.co2 1 <0> -0.6303 12 O2 4.6081 -0.5563 -0.9140 O.co2 1 <0> -0.7642 13 O3 2.9136 2.4151 -2.1917 O.3 1 <0> -0.5966 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1645 15 H4 -1.4204 3.9503 0.0348 H 1 <0> 0.1994 16 H5 3.1343 2.2438 0.4239 H 1 <0> 0.0710 17 H6 2.6233 0.5285 0.5764 H 1 <0> 0.1084 18 H7 3.1987 2.4264 -3.2541 H 1 <0> 0.3991 @BOND 1 1 6 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 15 1 10 7 8 1 11 7 16 1 12 7 17 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 18 1 @MOLECULE ZINC05372445 32 33 0 0 0 SMALL USER_CHARGES [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.7120 3.4960 0.0263 C.2 1 <0> 0.2069 2 N1 -1.1165 2.2514 0.0189 N.2 1 <0> -0.4892 3 C2 -0.0180 1.4745 0.0101 C.2 1 <0> 0.1236 4 N2 1.0346 2.2627 0.0043 N.2 1 <0> -0.2316 5 N3 0.6338 3.4872 0.0140 N.pl3 1 <0> -0.2925 6 C3 1.4974 4.6706 0.0122 C.3 1 <0> 0.2719 7 H1 0.8972 5.5763 0.0991 H 1 <0> 0.1411 8 C4 2.5215 4.5907 1.1723 C.3 1 <0> 0.0380 9 H2 2.8697 3.5683 1.3191 H 1 <0> 0.1007 10 C5 3.6593 5.4953 0.6224 C.3 1 <0> 0.0925 11 H3 4.6250 5.1955 1.0293 H 1 <0> 0.0957 12 C6 3.5936 5.2208 -0.8954 C.3 1 <0> 0.0871 13 H4 4.3489 4.4849 -1.1712 H 1 <0> 0.1090 14 O1 2.2877 4.7093 -1.1866 O.3 1 <0> -0.3350 15 C7 3.8271 6.5192 -1.6703 C.3 1 <0> 0.1352 16 O2 3.8718 6.2370 -3.0704 O.3 1 <0> -0.7563 17 P1 4.1028 7.3735 -4.1871 P.3 1 <0> 2.1352 18 O3 5.3478 8.1151 -3.8860 O.2 1 <0> -1.1664 19 O4 3.3974 6.8719 0.9020 O.3 1 <0> -0.5290 20 O5 1.9746 5.1244 2.3798 O.3 1 <0> -0.5412 21 C8 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6272 22 O6 1.0629 -0.5974 -0.0113 O.2 1 <0> -0.5207 23 N4 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.8352 24 H5 -1.3439 4.3718 0.0359 H 1 <0> 0.2298 25 H6 3.0139 7.2156 -1.4658 H 1 <0> 0.0498 26 H7 4.7726 6.9632 -1.3588 H 1 <0> 0.0537 27 H8 3.4272 7.0949 1.8425 H 1 <0> 0.3806 28 H9 1.1936 4.6525 2.7001 H 1 <0> 0.3808 29 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.4108 30 H11 -1.1427 -1.6637 0.0040 H 1 <0> 0.4082 31 O7 4.2260 6.6843 -5.6369 O.3 1 <0> -1.1805 32 O8 2.8564 8.3926 -4.1815 O.3 1 <0> -1.2003 @BOND 1 1 5 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 4 2 6 3 21 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 20 1 15 10 11 1 16 10 12 1 17 10 19 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 25 1 23 15 26 1 24 16 17 1 25 17 18 2 26 17 31 1 27 17 32 1 28 19 27 1 29 20 28 1 30 21 22 2 31 21 23 am 32 23 29 1 33 23 30 1 @MOLECULE ZINC01562441 32 33 0 0 0 SMALL USER_CHARGES [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.2549 1.7287 -0.0006 C.2 1 <0> 0.2354 2 N1 2.0407 0.6823 -0.0138 N.2 1 <0> -0.4930 3 C2 1.2532 -0.4086 -0.0121 C.2 1 <0> 0.1284 4 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.2554 5 N3 -0.0154 1.2843 0.0091 N.pl3 1 <0> -0.2970 6 C3 -1.2159 2.1239 0.0196 C.3 1 <0> 0.2713 7 H1 -1.7624 1.9916 0.9533 H 1 <0> 0.1239 8 C4 -2.1203 1.7842 -1.1858 C.3 1 <0> 0.0440 9 H2 -1.5336 1.3415 -1.9907 H 1 <0> 0.0874 10 C5 -2.6936 3.1510 -1.6221 C.3 1 <0> 0.0859 11 H3 -3.7801 3.1548 -1.5352 H 1 <0> 0.0982 12 C6 -2.0676 4.1549 -0.6287 C.3 1 <0> 0.0902 13 H4 -2.7462 4.3375 0.2045 H 1 <0> 0.1046 14 O1 -0.8603 3.5118 -0.1625 O.3 1 <0> -0.3349 15 C7 -1.7323 5.4681 -1.3388 C.3 1 <0> 0.1464 16 O2 -1.2640 6.4207 -0.3822 O.3 1 <0> -0.7576 17 P1 -0.8192 7.9162 -0.7794 P.3 1 <0> 2.1333 18 O3 0.2195 7.8588 -1.8321 O.2 1 <0> -1.1634 19 O4 -2.2959 3.4566 -2.9602 O.3 1 <0> -0.5305 20 O5 -3.1732 0.9032 -0.7891 O.3 1 <0> -0.5462 21 C8 1.7133 -1.8139 -0.0245 C.2 1 <0> 0.6308 22 O6 0.9020 -2.7191 -0.0220 O.2 1 <0> -0.5283 23 N4 3.0321 -2.0911 -0.0385 N.am 1 <0> -0.8330 24 H5 1.5690 2.7621 0.0016 H 1 <0> 0.2368 25 H6 -0.9571 5.2904 -2.0842 H 1 <0> 0.0565 26 H7 -2.6259 5.8545 -1.8289 H 1 <0> 0.0597 27 H8 -2.6116 2.8229 -3.6188 H 1 <0> 0.3759 28 H9 -2.8664 0.0515 -0.4492 H 1 <0> 0.3879 29 H10 3.6796 -1.3688 -0.0405 H 1 <0> 0.4135 30 H11 3.3339 -3.0130 -0.0466 H 1 <0> 0.4085 31 O7 -2.0963 8.7277 -1.3294 O.3 1 <0> -1.2006 32 O8 -0.2273 8.6627 0.5185 O.3 1 <0> -1.1789 @BOND 1 1 5 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 4 2 6 3 21 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 20 1 15 10 11 1 16 10 12 1 17 10 19 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 25 1 23 15 26 1 24 16 17 1 25 17 18 2 26 17 31 1 27 17 32 1 28 19 27 1 29 20 28 1 30 21 22 2 31 21 23 am 32 23 29 1 33 23 30 1 @MOLECULE ZINC05759355 29 29 0 0 0 SMALL USER_CHARGES 2-isobutoxycarbonylbenzoic acid @ATOM 1 C1 0.0116 1.1790 -2.4879 C.3 1 <0> -0.1454 2 C2 -0.7719 1.5637 -1.2313 C.3 1 <0> -0.0941 3 C3 -2.1575 0.9165 -1.2761 C.3 1 <0> -0.1466 4 C4 -0.0202 1.0743 0.0082 C.3 1 <0> 0.0711 5 O1 -0.7010 1.5410 1.2028 O.3 1 <0> -0.3629 6 C5 -0.1633 1.1940 2.3881 C.2 1 <0> 0.4884 7 O2 0.8465 0.5200 2.4228 O.2 1 <0> -0.4479 8 C6 -0.8023 1.6335 3.6467 C.ar 1 <0> -0.1079 9 C7 -1.8835 2.5103 3.6144 C.ar 1 <0> -0.0751 10 C8 -2.4805 2.9151 4.7936 C.ar 1 <0> -0.1500 11 C9 -2.0045 2.4617 6.0112 C.ar 1 <0> -0.0963 12 C10 -0.9290 1.5950 6.0632 C.ar 1 <0> -0.1079 13 C11 -0.3178 1.1726 4.8855 C.ar 1 <0> -0.0353 14 C12 0.8332 0.2460 4.9358 C.2 1 <0> 0.4956 15 O3 0.8000 -0.7978 4.3159 O.co2 1 <0> -0.6013 16 H1 0.1181 0.0951 -2.5320 H 1 <0> 0.0582 17 H2 -0.5240 1.5277 -3.3709 H 1 <0> 0.0618 18 H3 0.9987 1.6401 -2.4560 H 1 <0> 0.0576 19 H4 -0.8784 2.6476 -1.1872 H 1 <0> 0.0797 20 H5 -2.0510 -0.1674 -1.3202 H 1 <0> 0.0541 21 H6 -2.7157 1.1906 -0.3809 H 1 <0> 0.0634 22 H7 -2.6931 1.2652 -2.1591 H 1 <0> 0.0536 23 H8 0.0089 -0.0153 0.0088 H 1 <0> 0.0686 24 H9 0.9973 1.4649 -0.0062 H 1 <0> 0.0663 25 H10 -2.2580 2.8713 2.6679 H 1 <0> 0.1309 26 H11 -3.3210 3.5926 4.7646 H 1 <0> 0.1230 27 H12 -2.4761 2.7873 6.9266 H 1 <0> 0.1232 28 H13 -0.5624 1.2458 7.0172 H 1 <0> 0.1307 29 O4 1.9187 0.5596 5.6691 O.co2 1 <0> -0.7551 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 1 15 6 7 2 16 6 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 25 1 21 10 11 ar 22 10 26 1 23 11 12 ar 24 11 27 1 25 12 13 ar 26 12 28 1 27 13 14 1 28 14 15 2 29 14 29 1 @MOLECULE ZINC03870097 48 47 0 0 0 SMALL USER_CHARGES N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1767 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5157 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5318 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7429 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1206 6 C4 3.5713 2.1931 -0.0203 C.3 1 <0> -0.1641 7 C5 4.9065 1.4462 -0.0370 C.3 1 <0> -0.0014 8 C6 7.3106 1.7333 -0.0584 C.3 1 <0> -0.0056 9 C7 8.4325 2.7736 -0.0636 C.3 1 <0> -0.1502 10 C8 9.7872 2.0626 -0.0803 C.3 1 <0> -0.1504 11 C9 10.9091 3.1028 -0.0854 C.3 1 <0> -0.0056 12 C10 13.3132 3.3899 -0.1069 C.3 1 <0> -0.0010 13 C11 14.6485 2.6430 -0.1236 C.3 1 <0> -0.1888 14 C12 15.7977 3.6530 -0.1292 C.3 1 <0> 0.0021 15 H1 -1.6418 2.1161 1.0490 H 1 <0> 0.1010 16 H2 -1.2146 2.9012 -0.4903 H 1 <0> 0.0830 17 H3 -2.0836 1.3477 -0.4946 H 1 <0> 0.1023 18 H4 1.1304 2.8682 0.0067 H 1 <0> 0.4045 19 H5 2.4967 0.5526 0.8712 H 1 <0> 0.0775 20 H6 2.4797 0.5621 -0.9086 H 1 <0> 0.0777 21 H7 3.4966 2.8237 -0.9062 H 1 <0> 0.0967 22 H8 3.5136 2.8141 0.8737 H 1 <0> 0.0966 23 H9 4.9812 0.8157 0.8489 H 1 <0> 0.1385 24 H10 4.9642 0.8252 -0.9309 H 1 <0> 0.1385 25 H11 7.4020 1.1047 0.8274 H 1 <0> 0.1362 26 H12 7.3850 1.1143 -0.9525 H 1 <0> 0.1362 27 H13 8.3411 3.4022 -0.9493 H 1 <0> 0.1006 28 H14 8.3581 3.3926 0.8305 H 1 <0> 0.1006 29 H15 9.8786 1.4340 0.8055 H 1 <0> 0.1013 30 H16 9.8616 1.4435 -0.9744 H 1 <0> 0.1013 31 H17 10.8177 3.7314 -0.9712 H 1 <0> 0.1391 32 H18 10.8347 3.7219 0.8086 H 1 <0> 0.1391 33 H19 13.2385 4.0205 -0.9928 H 1 <0> 0.1445 34 H20 13.2555 4.0109 0.7871 H 1 <0> 0.1446 35 H21 14.7232 2.0124 0.7623 H 1 <0> 0.1133 36 H22 14.7062 2.0220 -1.0175 H 1 <0> 0.1129 37 H23 15.7230 4.2836 -1.0151 H 1 <0> 0.1437 38 H24 15.7400 4.2740 0.7648 H 1 <0> 0.1462 39 H25 17.8551 3.5815 -0.1492 H 1 <0> 0.4555 40 H26 17.1459 2.2960 0.6321 H 1 <0> 0.4429 41 N2 6.0087 2.4266 -0.0423 N.4 1 <0> -0.5198 42 H27 5.9465 3.0107 0.7997 H 1 <0> 0.4358 43 H28 5.9305 3.0196 -0.8769 H 1 <0> 0.4358 44 N3 12.2111 2.4096 -0.1016 N.4 1 <0> -0.5208 45 H29 12.2733 1.8254 -0.9437 H 1 <0> 0.4386 46 H30 12.2894 1.8165 0.7329 H 1 <0> 0.4387 47 N4 17.0776 2.9237 -0.1673 N.4 1 <0> -0.6482 48 H31 17.1258 2.3717 -1.0317 H 1 <0> 0.4453 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 21 1 14 6 22 1 15 7 23 1 16 7 24 1 17 7 41 1 18 8 9 1 19 8 25 1 20 8 26 1 21 8 41 1 22 9 10 1 23 9 27 1 24 9 28 1 25 10 11 1 26 10 29 1 27 10 30 1 28 11 31 1 29 11 32 1 30 11 44 1 31 12 13 1 32 12 33 1 33 12 34 1 34 12 44 1 35 13 14 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 14 47 1 41 39 47 1 42 40 47 1 43 41 42 1 44 41 43 1 45 44 45 1 46 44 46 1 47 47 48 1 @MOLECULE ZINC05372450 32 33 0 0 0 SMALL USER_CHARGES [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.5657 -1.2402 -2.0982 C.2 1 <0> 0.1924 2 N1 0.0325 -1.4885 -3.2354 N.2 1 <0> -0.4892 3 C2 1.2430 -0.9032 -3.1859 C.2 1 <0> 0.1230 4 N2 1.3557 -0.3052 -2.0201 N.2 1 <0> -0.2105 5 N3 0.2742 -0.5030 -1.3483 N.pl3 1 <0> -0.2974 6 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2518 7 H1 -0.9460 -0.3984 0.3676 H 1 <0> 0.1556 8 C4 1.1520 -0.3885 0.9592 C.3 1 <0> 0.0451 9 H2 0.7676 -0.5771 1.9616 H 1 <0> 0.1019 10 C5 2.0729 0.8522 0.9571 C.3 1 <0> 0.0881 11 H3 3.0622 0.5929 0.5803 H 1 <0> 0.0945 12 C6 1.3704 1.8394 -0.0011 C.3 1 <0> 0.0781 13 H4 1.7827 1.7510 -1.0063 H 1 <0> 0.1063 14 O1 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3162 15 C7 1.5159 3.2737 0.5112 C.3 1 <0> 0.1479 16 O2 0.8971 4.1738 -0.4102 O.3 1 <0> -0.7577 17 P1 0.8603 5.7680 -0.1882 P.3 1 <0> 2.1361 18 O3 2.2390 6.2715 0.0019 O.2 1 <0> -1.1661 19 O4 2.1683 1.4072 2.2705 O.3 1 <0> -0.5325 20 O5 1.8503 -1.5345 0.4682 O.3 1 <0> -0.5367 21 C8 2.2641 -0.9242 -4.2554 C.2 1 <0> 0.6240 22 O6 3.3262 -0.3560 -4.0928 O.2 1 <0> -0.5142 23 N4 2.0169 -1.5734 -5.4103 N.am 1 <0> -0.8375 24 H5 -1.5544 -1.5682 -1.8129 H 1 <0> 0.2244 25 H6 1.0342 3.3624 1.4849 H 1 <0> 0.0537 26 H7 2.5735 3.5204 0.6052 H 1 <0> 0.0552 27 H8 2.5484 0.8054 2.9251 H 1 <0> 0.3725 28 H9 1.3015 -2.3272 0.3934 H 1 <0> 0.3726 29 H10 1.1693 -2.0269 -5.5400 H 1 <0> 0.4087 30 H11 2.6867 -1.5872 -6.1118 H 1 <0> 0.4075 31 O7 0.2040 6.4744 -1.4775 O.3 1 <0> -1.1810 32 O8 -0.0199 6.1080 1.1163 O.3 1 <0> -1.2004 @BOND 1 1 5 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 4 2 6 3 21 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 20 1 15 10 11 1 16 10 12 1 17 10 19 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 25 1 23 15 26 1 24 16 17 1 25 17 18 2 26 17 31 1 27 17 32 1 28 19 27 1 29 20 28 1 30 21 22 2 31 21 23 am 32 23 29 1 33 23 30 1 @MOLECULE ZINC03870100 27 26 0 0 0 SMALL USER_CHARGES 2-(3-carboxypropanoylamino)pentanedioic acid @ATOM 1 C1 -3.5593 1.9824 -0.5799 C.3 1 <0> -0.0830 2 C2 -3.2530 2.2555 -2.0539 C.3 1 <0> -0.1540 3 C3 -4.3464 3.1080 -2.6445 C.2 1 <0> 0.4638 4 O1 -5.2752 3.4610 -1.9571 O.co2 1 <0> -0.6426 5 C4 -2.4492 1.1169 0.0197 C.3 1 <0> 0.1003 6 H1 -2.3335 0.2109 -0.5752 H 1 <0> 0.0810 7 C5 -2.8108 0.7458 1.4349 C.2 1 <0> 0.4650 8 O2 -2.0909 1.0738 2.3481 O.co2 1 <0> -0.6370 9 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.7005 10 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5135 11 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5627 12 C7 1.2803 1.9798 0.0005 C.3 1 <0> -0.1152 13 C8 2.4566 1.0015 -0.0160 C.3 1 <0> -0.1365 14 C9 3.7513 1.7727 -0.0242 C.2 1 <0> 0.4647 15 O4 3.7349 2.9808 -0.0176 O.co2 1 <0> -0.6457 16 H2 -4.5122 1.4596 -0.4976 H 1 <0> 0.0789 17 H3 -3.6154 2.9273 -0.0394 H 1 <0> 0.0553 18 H4 -2.3001 2.7783 -2.1362 H 1 <0> 0.0622 19 H5 -3.1969 1.3106 -2.5944 H 1 <0> 0.0596 20 H6 -1.2037 2.8365 0.0232 H 1 <0> 0.3911 21 H7 1.3211 2.6120 -0.8866 H 1 <0> 0.0839 22 H8 1.3381 2.6024 0.8933 H 1 <0> 0.0858 23 H9 2.4158 0.3693 0.8710 H 1 <0> 0.0691 24 H10 2.3988 0.3789 -0.9088 H 1 <0> 0.0676 25 O5 -4.2883 3.4752 -3.9343 O.co2 1 <0> -0.7942 26 O6 -3.9325 0.0508 1.6808 O.co2 1 <0> -0.7813 27 O7 4.9227 1.1174 -0.0389 O.co2 1 <0> -0.7892 @BOND 1 1 2 1 2 1 5 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 2 9 3 25 1 10 5 6 1 11 5 7 1 12 5 9 1 13 7 8 2 14 7 26 1 15 9 10 am 16 9 20 1 17 10 11 2 18 10 12 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 14 1 23 13 23 1 24 13 24 1 25 14 15 2 26 14 27 1 @MOLECULE ZINC13431050 47 48 0 0 0 SMALL USER_CHARGES (2-aminoethoxy-hydroxy-phosphoryl) [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate @ATOM 1 C1 -3.4422 -0.1796 1.3062 C.2 1 <0> -0.3009 2 C2 -2.2698 0.3224 0.8512 C.2 1 <0> 0.2215 3 N1 -1.2713 -0.5341 0.4958 N.am 1 <0> -0.5057 4 C3 -1.4507 -1.8643 0.5910 C.2 1 <0> 0.6632 5 O1 -0.5478 -2.6164 0.2637 O.2 1 <0> -0.5455 6 N2 -2.5961 -2.3731 1.0419 N.2 1 <0> -0.6041 7 C4 -3.5961 -1.5781 1.3993 C.2 1 <0> 0.4582 8 N3 -4.7767 -2.1151 1.8579 N.pl3 1 <0> -0.7527 9 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2942 10 H1 0.2026 -0.3753 -1.0030 H 1 <0> 0.1172 11 C6 1.1520 -0.3885 0.9592 C.3 1 <0> 0.0427 12 H2 1.6846 -1.2626 0.5847 H 1 <0> 0.0938 13 C7 2.0729 0.8522 0.9571 C.3 1 <0> 0.0434 14 H3 3.0630 0.5923 0.5826 H 1 <0> 0.0906 15 C8 1.3704 1.8394 -0.0011 C.3 1 <0> 0.0888 16 H4 1.7827 1.7510 -1.0063 H 1 <0> 0.1016 17 O2 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3512 18 C9 1.5159 3.2737 0.5112 C.3 1 <0> 0.1511 19 O3 0.8971 4.1738 -0.4102 O.3 1 <0> -0.7729 20 P1 0.8603 5.7680 -0.1882 P.3 1 <0> 2.2890 21 O4 0.2620 6.0686 1.1316 O.2 1 <0> -1.0833 22 O5 -0.0248 6.4509 -1.3468 O.3 1 <0> -1.0904 23 P2 -0.6944 7.9031 -1.5334 P.3 1 <0> 2.2793 24 O6 -1.2600 8.3551 -0.2426 O.2 1 <0> -1.0751 25 O7 -1.8678 7.8158 -2.6323 O.3 1 <0> -0.7783 26 C10 -2.7230 8.9166 -2.9469 C.3 1 <0> 0.0908 27 C11 -3.7212 8.4946 -4.0269 C.3 1 <0> -0.0011 28 O8 2.1658 1.4091 2.2699 O.3 1 <0> -0.5275 29 O9 0.6481 -0.6358 2.2734 O.3 1 <0> -0.5347 30 H5 -4.2470 0.4809 1.5930 H 1 <0> 0.1600 31 H6 -2.1277 1.3900 0.7705 H 1 <0> 0.1857 32 H7 -4.9506 -1.7922 2.7882 H 1 <0> 0.3706 33 H8 -4.8796 -3.0776 1.9208 H 1 <0> 0.3727 34 H9 1.0342 3.3624 1.4849 H 1 <0> 0.0743 35 H10 2.5735 3.5204 0.6052 H 1 <0> 0.0741 36 H11 -3.2642 9.2235 -2.0519 H 1 <0> 0.0790 37 H12 -2.1230 9.7500 -3.3124 H 1 <0> 0.1002 38 H13 -4.3145 9.3571 -4.3303 H 1 <0> 0.1373 39 H14 -3.1803 8.1042 -4.8890 H 1 <0> 0.1381 40 H15 -5.2780 7.1571 -4.1880 H 1 <0> 0.4284 41 H16 -4.0779 6.6686 -3.1455 H 1 <0> 0.4466 42 H17 2.5446 0.8082 2.9260 H 1 <0> 0.3743 43 H18 1.3281 -0.8813 2.9156 H 1 <0> 0.3793 44 O10 2.3596 6.3522 -0.2434 O.3 1 <0> -1.1129 45 O11 0.4246 8.9509 -2.0253 O.3 1 <0> -1.1016 46 N4 -4.6200 7.4659 -3.4743 N.4 1 <0> -0.6443 47 H19 -5.1434 7.8634 -2.6855 H 1 <0> 0.4362 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 44 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 45 1 37 25 26 1 38 26 27 1 39 26 36 1 40 26 37 1 41 27 38 1 42 27 39 1 43 27 46 1 44 28 42 1 45 29 43 1 46 40 46 1 47 41 46 1 48 46 47 1 @MOLECULE ZINC04018117 33 35 0 0 0 SMALL USER_CHARGES 2-(6-amino-1-oxido-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 -0.9077 5.1873 0.0351 C.2 1 <0> 0.2827 2 N1 -0.3217 4.0253 0.0257 N.2 1 <0> -0.4546 3 C2 -1.2590 3.0470 0.0305 C.ar 1 <0> -0.0715 4 C3 -1.2211 1.6427 0.0168 C.ar 1 <0> 0.4933 5 N2 -2.3720 0.9779 0.0186 N.ar 1 <0> -0.2313 6 C4 -3.5295 1.6145 0.0280 C.ar 1 <0> 0.3671 7 N3 -3.6128 2.9290 0.0360 N.ar 1 <0> -0.4882 8 C5 -2.5151 3.6770 0.0349 C.ar 1 <0> 0.3072 9 N4 -2.2613 5.0264 0.0411 N.pl3 1 <0> -0.4652 10 C6 -3.2615 6.0967 0.0521 C.3 1 <0> 0.3142 11 H1 -4.1390 5.7996 -0.5223 H 1 <0> 0.1315 12 C7 -3.6615 6.4441 1.5081 C.3 1 <0> 0.0768 13 H2 -2.8009 6.3919 2.1750 H 1 <0> 0.0969 14 C8 -4.1500 7.9085 1.3383 C.3 1 <0> 0.0461 15 H3 -4.0155 8.4719 2.2617 H 1 <0> 0.0973 16 C9 -3.2155 8.4391 0.2299 C.3 1 <0> 0.0535 17 H4 -2.3935 8.9991 0.6759 H 1 <0> 0.1097 18 O1 -2.7024 7.3072 -0.4823 O.3 1 <0> -0.3472 19 C10 -3.9999 9.3412 -0.7251 C.3 1 <0> 0.0625 20 O2 -3.1061 9.9125 -1.6826 O.3 1 <0> -0.5622 21 O3 -5.5144 7.9480 0.9152 O.3 1 <0> -0.5361 22 O4 -4.7181 5.5988 1.9677 O.3 1 <0> -0.5216 23 O5 -2.3572 -0.4380 0.0108 O.3 1 <0> -0.5732 24 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7930 25 H5 -0.3969 6.1388 0.0374 H 1 <0> 0.2325 26 H6 -4.4412 1.0357 0.0288 H 1 <0> 0.2297 27 H7 -4.7575 8.7519 -1.2417 H 1 <0> 0.0654 28 H8 -4.4827 10.1374 -0.1585 H 1 <0> 0.0622 29 H9 -3.5358 10.4974 -2.3217 H 1 <0> 0.3865 30 H10 -5.8380 8.8366 0.7133 H 1 <0> 0.3845 31 H11 -5.0010 5.7804 2.8743 H 1 <0> 0.3904 32 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.4270 33 H13 0.8223 1.4622 0.0021 H 1 <0> 0.4269 @BOND 1 1 9 1 2 1 2 2 3 1 25 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 24 1 9 5 6 ar 10 5 23 1 11 6 7 ar 12 6 26 1 13 7 8 ar 14 8 9 1 15 9 10 1 16 10 11 1 17 10 18 1 18 10 12 1 19 12 13 1 20 12 14 1 21 12 22 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 27 1 30 19 28 1 31 20 29 1 32 21 30 1 33 22 31 1 34 24 32 1 35 24 33 1 @MOLECULE ZINC03872896 37 38 0 0 0 SMALL USER_CHARGES (5S,6S)-3-[2-(aminomethyleneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid @ATOM 1 C1 3.0430 6.3090 3.1922 C.3 1 <0> -0.1493 2 C2 2.1883 5.9699 1.9694 C.3 1 <0> 0.1285 3 H1 1.3817 5.2684 2.2288 H 1 <0> 0.0545 4 C3 3.0817 5.4039 0.8638 C.3 1 <0> -0.1986 5 H2 3.8918 6.1460 0.9185 H 1 <0> 0.1430 6 C4 2.3387 5.0257 -0.4151 C.3 1 <0> 0.0544 7 H3 2.6488 5.5332 -1.3405 H 1 <0> 0.1365 8 C5 0.8111 5.1842 -0.3348 C.3 1 <0> -0.1207 9 C6 0.2975 3.7818 -0.1009 C.2 1 <0> -0.2208 10 C7 1.3487 2.9432 -0.0126 C.2 1 <0> 0.1417 11 N1 2.5811 3.6015 -0.1561 N.am 1 <0> -0.4602 12 C8 3.2992 3.9162 0.9413 C.2 1 <0> 0.5120 13 O1 3.9149 3.2291 1.7291 O.2 1 <0> -0.4274 14 C9 1.2242 1.5494 0.1961 C.2 1 <0> 0.4739 15 O2 2.2189 0.8673 0.3609 O.co2 1 <0> -0.5959 16 O3 0.0022 0.9758 0.2124 O.co2 1 <0> -0.7078 17 S1 -1.3973 3.3201 0.0371 S.3 1 <0> 0.0166 18 C10 -1.9643 3.7007 -1.6391 C.3 1 <0> -0.1688 19 C11 -3.4191 3.2549 -1.7990 C.3 1 <0> 0.1019 20 N2 -3.8780 3.5630 -3.1557 N.pl3 1 <0> -0.6291 21 C12 -4.1914 2.6046 -3.9656 C.cat 1 <0> 0.5024 22 N3 -4.6205 2.8927 -5.2343 N.pl3 1 <0> -0.8306 23 O4 1.5397 7.1530 1.4986 O.3 1 <0> -0.5906 24 H4 2.4007 6.7159 3.9871 H 1 <0> 0.0712 25 H5 3.8005 7.0566 2.9142 H 1 <0> 0.0690 26 H6 3.5423 5.3983 3.5545 H 1 <0> 0.0808 27 H7 0.5556 5.8587 0.4957 H 1 <0> 0.1032 28 H8 0.4361 5.6065 -1.2788 H 1 <0> 0.0862 29 H9 -1.8916 4.7843 -1.8135 H 1 <0> 0.0839 30 H10 -1.3356 3.1689 -2.3685 H 1 <0> 0.0930 31 H11 -3.4918 2.1713 -1.6246 H 1 <0> 0.1256 32 H12 -4.0478 3.7866 -1.0697 H 1 <0> 0.1198 33 H13 -4.1134 1.5581 -3.6357 H 1 <0> 0.2303 34 H14 -4.8871 2.0776 -5.9231 H 1 <0> 0.4729 35 H15 -4.6985 3.9392 -5.5642 H 1 <0> 0.4455 36 H16 0.8785 7.1055 0.6208 H 1 <0> 0.4018 37 H17 -3.9560 4.6095 -3.4856 H 1 <0> 0.4512 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 11 1 13 6 8 1 14 8 9 1 15 8 27 1 16 8 28 1 17 9 10 2 18 9 17 1 19 10 11 1 20 10 14 1 21 11 12 am 22 12 13 2 23 14 15 2 24 14 16 1 25 17 18 1 26 18 19 1 27 18 29 1 28 18 30 1 29 19 20 1 30 19 31 1 31 19 32 1 32 20 21 2 33 20 37 1 34 21 22 1 35 21 33 1 36 22 34 1 37 22 35 1 38 23 36 1 @MOLECULE ZINC12341762 18 17 0 0 0 SMALL USER_CHARGES (2S,3R)-1,4-bis(sulfanyl)butane-2,3-diol @ATOM 1 C1 -0.7050 1.5658 3.7651 C.3 1 <0> -0.0476 2 C2 0.0111 1.0724 2.5063 C.3 1 <0> 0.1548 3 H1 1.0652 1.3869 2.4979 H 1 <0> 0.0801 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1200 5 H2 -1.7828 1.2647 1.2752 H 1 <0> 0.0795 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0999 7 S1 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.1664 8 O1 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5892 9 O2 0.0305 -0.3564 2.4985 O.3 1 <0> -0.5755 10 S2 0.2523 1.0908 5.2309 S.3 1 <0> -0.1590 11 H3 -0.7992 2.6611 3.7278 H 1 <0> 0.1084 12 H4 -1.7062 1.1133 3.8186 H 1 <0> 0.0894 13 H5 1.0193 1.4666 0.0002 H 1 <0> 0.0951 14 H6 0.0023 -0.0141 0.0019 H 1 <0> 0.0941 15 H7 -0.5203 1.4315 -2.4656 H 1 <0> -0.0016 16 H8 -1.2397 3.5560 0.4573 H 1 <0> 0.4227 17 H9 0.5063 -0.8955 1.6660 H 1 <0> 0.4077 18 H10 -0.1081 1.3608 6.2345 H 1 <0> -0.0128 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 10 18 1 @MOLECULE ZINC13431052 47 48 0 0 0 SMALL USER_CHARGES (2-aminoethoxy-hydroxy-phosphoryl) [(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate @ATOM 1 C1 3.3929 3.3785 -5.2220 C.2 1 <0> -0.2952 2 C2 2.4082 2.8708 -4.4434 C.2 1 <0> 0.2054 3 N1 2.4953 3.0004 -3.0897 N.am 1 <0> -0.5296 4 C3 3.5458 3.6309 -2.5334 C.2 1 <0> 0.6456 5 O1 3.6049 3.7421 -1.3200 O.2 1 <0> -0.5183 6 N2 4.5249 4.1306 -3.2854 N.2 1 <0> -0.6002 7 C4 4.4830 4.0284 -4.6074 C.2 1 <0> 0.4541 8 N3 5.4974 4.5529 -5.3743 N.pl3 1 <0> -0.7522 9 C5 1.4367 2.4556 -2.2360 C.3 1 <0> 0.2955 10 H1 0.6229 2.0753 -2.8534 H 1 <0> 0.1318 11 C6 2.0047 1.3203 -1.3574 C.3 1 <0> 0.0407 12 H2 3.0847 1.4186 -1.2470 H 1 <0> 0.0926 13 C7 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0471 14 H3 1.8886 1.2016 0.8323 H 1 <0> 0.0938 15 C8 1.1877 3.1081 0.0074 C.3 1 <0> 0.0926 16 H4 2.1232 3.5448 0.3570 H 1 <0> 0.1137 17 O2 0.9455 3.4766 -1.3597 O.3 1 <0> -0.3343 18 C9 0.0253 3.5607 0.8933 C.3 1 <0> 0.1451 19 O3 0.0217 4.9869 0.9826 O.3 1 <0> -0.7704 20 P1 -1.0673 5.8093 1.8368 P.3 1 <0> 2.2908 21 O4 -2.4284 5.4302 1.3964 O.2 1 <0> -1.0852 22 O5 -0.8490 7.3878 1.6069 O.3 1 <0> -1.0905 23 P2 -1.7422 8.6948 1.9004 P.3 1 <0> 2.2804 24 O6 -3.1574 8.4084 1.5752 O.2 1 <0> -1.0759 25 O7 -1.2196 9.9170 0.9920 O.3 1 <0> -0.7780 26 C10 -1.8725 11.1873 0.9460 C.3 1 <0> 0.0908 27 C11 -1.1192 12.1136 -0.0107 C.3 1 <0> -0.0011 28 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5301 29 O9 1.6612 0.0413 -1.8943 O.3 1 <0> -0.5485 30 H5 3.3444 3.2868 -6.2970 H 1 <0> 0.1602 31 H6 1.5632 2.3683 -4.8905 H 1 <0> 0.1781 32 H7 5.9236 3.8225 -5.9080 H 1 <0> 0.3690 33 H8 6.2460 4.9995 -4.9487 H 1 <0> 0.3741 34 H9 -0.9155 3.2215 0.4598 H 1 <0> 0.0703 35 H10 0.1406 3.1345 1.8899 H 1 <0> 0.0695 36 H11 -2.8962 11.0571 0.5949 H 1 <0> 0.0787 37 H12 -1.8836 11.6264 1.9435 H 1 <0> 0.1002 38 H13 -1.5637 13.1083 0.0213 H 1 <0> 0.1372 39 H14 -0.0731 12.1733 0.2897 H 1 <0> 0.1382 40 H15 -0.7163 12.1766 -2.0287 H 1 <0> 0.4281 41 H16 -0.8595 10.6355 -1.4201 H 1 <0> 0.4471 42 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3774 43 H18 1.9193 -0.7029 -1.3334 H 1 <0> 0.3864 44 O10 -0.8940 5.4657 3.4002 O.3 1 <0> -1.1142 45 O11 -1.6186 9.0911 3.4559 O.3 1 <0> -1.1022 46 N4 -1.2316 11.5830 -1.3808 N.4 1 <0> -0.6444 47 H19 -2.2206 11.5661 -1.6562 H 1 <0> 0.4358 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 44 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 45 1 37 25 26 1 38 26 27 1 39 26 36 1 40 26 37 1 41 27 38 1 42 27 39 1 43 27 46 1 44 28 42 1 45 29 43 1 46 40 46 1 47 41 46 1 48 46 47 1 @MOLECULE ZINC13431053 47 48 0 0 0 SMALL USER_CHARGES (2-aminoethoxy-hydroxy-phosphoryl) [(2S,3S,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate @ATOM 1 C1 3.4826 1.9861 4.9671 C.2 1 <0> -0.3317 2 C2 3.0488 1.8890 3.6881 C.2 1 <0> 0.2172 3 N1 3.6476 2.6410 2.7223 N.am 1 <0> -0.5231 4 C3 4.6524 3.4785 3.0384 C.2 1 <0> 0.6450 5 O1 5.1736 4.1480 2.1619 O.2 1 <0> -0.5095 6 N2 5.0867 3.5889 4.2926 N.2 1 <0> -0.5759 7 C4 4.5375 2.8730 5.2651 C.2 1 <0> 0.4628 8 N3 4.9947 2.9950 6.5568 N.pl3 1 <0> -0.7565 9 C5 3.1913 2.5417 1.3338 C.3 1 <0> 0.2955 10 H1 4.0103 2.2300 0.6856 H 1 <0> 0.1171 11 C6 2.6146 3.8940 0.8592 C.3 1 <0> 0.0455 12 H2 2.2755 4.4844 1.7104 H 1 <0> 0.0809 13 C7 1.4212 3.4987 -0.0391 C.3 1 <0> 0.0446 14 H3 1.5753 3.8553 -1.0575 H 1 <0> 0.0953 15 C8 1.4181 1.9544 -0.0010 C.3 1 <0> 0.0909 16 H4 1.9642 1.5510 -0.8537 H 1 <0> 0.1038 17 O2 2.0888 1.6143 1.2320 O.3 1 <0> -0.3506 18 C9 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1494 19 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.7726 20 P1 -1.3361 -0.8992 0.0100 P.3 1 <0> 2.2883 21 O4 -2.1802 -0.5144 1.1632 O.2 1 <0> -1.0832 22 O5 -0.9402 -2.4552 0.1301 O.3 1 <0> -1.0904 23 P2 -1.7604 -3.7934 0.4888 P.3 1 <0> 2.2790 24 O6 -2.7118 -3.5097 1.5864 O.2 1 <0> -1.0750 25 O7 -0.7339 -4.9439 0.9523 O.3 1 <0> -0.7790 26 C10 -1.1608 -6.2190 1.4359 C.3 1 <0> 0.0907 27 C11 0.0633 -7.0673 1.7866 C.3 1 <0> -0.0014 28 O8 0.2003 4.0152 0.4944 O.3 1 <0> -0.5388 29 O9 3.5900 4.6176 0.1063 O.3 1 <0> -0.5285 30 H5 3.0248 1.3966 5.7477 H 1 <0> 0.1565 31 H6 2.2394 1.2200 3.4355 H 1 <0> 0.1861 32 H7 5.9625 2.7458 6.5928 H 1 <0> 0.3704 33 H8 4.5911 2.4703 7.2657 H 1 <0> 0.3782 34 H9 -0.5445 1.7859 -0.8732 H 1 <0> 0.0756 35 H10 -0.5275 1.7763 0.9067 H 1 <0> 0.0739 36 H11 -1.7755 -6.0829 2.3257 H 1 <0> 0.0794 37 H12 -1.7437 -6.7234 0.6653 H 1 <0> 0.1004 38 H13 -0.2584 -8.0692 2.0709 H 1 <0> 0.1404 39 H14 0.7225 -7.1293 0.9207 H 1 <0> 0.1353 40 H15 0.1751 -6.3202 3.7017 H 1 <0> 0.4344 41 H16 1.5969 -6.9898 3.1578 H 1 <0> 0.4280 42 H17 0.1486 4.9808 0.4945 H 1 <0> 0.3798 43 H18 3.2808 5.4751 -0.2166 H 1 <0> 0.3806 44 O10 -2.1519 -0.6570 -1.3567 O.3 1 <0> -1.1122 45 O11 -2.5720 -4.2897 -0.8100 O.3 1 <0> -1.1011 46 N4 0.7899 -6.4258 2.8965 N.4 1 <0> -0.6442 47 H19 1.1124 -5.4980 2.5972 H 1 <0> 0.4487 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 44 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 45 1 37 25 26 1 38 26 27 1 39 26 36 1 40 26 37 1 41 27 38 1 42 27 39 1 43 27 46 1 44 28 42 1 45 29 43 1 46 40 46 1 47 41 46 1 48 46 47 1 @MOLECULE ZINC00388428 19 19 0 0 0 SMALL USER_CHARGES 2-(2,5-dihydroxyphenyl)acetic acid @ATOM 1 C1 0.0417 -2.0852 1.1915 C.ar 1 <0> -0.1479 2 C2 0.0229 -0.7038 1.1991 C.ar 1 <0> -0.1314 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1055 4 C4 -0.0057 -0.6912 -1.2030 C.ar 1 <0> -0.0392 5 C5 0.0188 -2.0721 -1.2107 C.ar 1 <0> -0.1268 6 C6 0.0397 -2.7721 -0.0132 C.ar 1 <0> 0.0899 7 O1 0.0577 -4.1317 -0.0207 O.3 1 <0> -0.4997 8 C7 -0.0352 0.0691 -2.5038 C.3 1 <0> -0.1305 9 C8 1.3695 0.4493 -2.8953 C.2 1 <0> 0.4679 10 O2 2.2992 0.1351 -2.1904 O.co2 1 <0> -0.6349 11 O3 -0.0164 1.3556 0.0095 O.3 1 <0> -0.5001 12 H1 0.0576 -2.6302 2.1238 H 1 <0> 0.1249 13 H2 0.0242 -0.1689 2.1373 H 1 <0> 0.1267 14 H3 0.0169 -2.6070 -2.1489 H 1 <0> 0.1267 15 H4 -0.8203 -4.5368 -0.0147 H 1 <0> 0.3822 16 H5 -0.4720 -0.5577 -3.2812 H 1 <0> 0.0764 17 H6 -0.6356 0.9709 -2.3840 H 1 <0> 0.0850 18 H7 0.8616 1.7609 0.0033 H 1 <0> 0.3939 19 O4 1.5880 1.1370 -4.0272 O.co2 1 <0> -0.7688 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 19 1 19 11 18 1 @MOLECULE ZINC13431055 47 48 0 0 0 SMALL USER_CHARGES (2-aminoethoxy-hydroxy-phosphoryl) [(2S,3S,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate @ATOM 1 C1 4.9682 4.7489 -0.6222 C.2 1 <0> -0.3267 2 C2 3.7288 4.3058 -0.9402 C.2 1 <0> 0.1926 3 N1 3.5944 3.1295 -1.6149 N.am 1 <0> -0.5267 4 C3 4.6821 2.4217 -1.9707 C.2 1 <0> 0.6641 5 O1 4.5433 1.3733 -2.5786 O.2 1 <0> -0.5213 6 N2 5.9079 2.8473 -1.6703 N.2 1 <0> -0.5754 7 C4 6.0874 3.9838 -1.0099 C.2 1 <0> 0.4612 8 N3 7.3582 4.4137 -0.7055 N.pl3 1 <0> -0.7584 9 C5 2.2589 2.6359 -1.9599 C.3 1 <0> 0.2874 10 H1 2.2119 2.3786 -3.0181 H 1 <0> 0.1460 11 C6 1.8965 1.4120 -1.0898 C.3 1 <0> 0.0459 12 H2 1.2794 0.7121 -1.6532 H 1 <0> 0.1003 13 C7 1.0966 2.0123 0.0880 C.3 1 <0> 0.0449 14 H3 1.6018 1.8177 1.0340 H 1 <0> 0.0892 15 C8 1.0703 3.5279 -0.2099 C.3 1 <0> 0.0618 16 H4 1.8805 4.0322 0.3167 H 1 <0> 0.0967 17 O2 1.2582 3.6264 -1.6385 O.3 1 <0> -0.3278 18 C9 -0.2790 4.1264 0.1924 C.3 1 <0> 0.1507 19 O3 -0.2422 5.5443 0.0181 O.3 1 <0> -0.7749 20 P1 -1.4950 6.5009 0.3459 P.3 1 <0> 2.2881 21 O4 -2.6821 6.0338 -0.4044 O.2 1 <0> -1.0823 22 O5 -1.1453 8.0111 -0.0889 O.3 1 <0> -1.0904 23 P2 -2.0233 9.3414 -0.3156 P.3 1 <0> 2.2789 24 O6 -3.2916 8.9864 -0.9907 O.2 1 <0> -1.0748 25 O7 -1.1998 10.3783 -1.2315 O.3 1 <0> -0.7791 26 C10 -1.7502 11.6117 -1.6982 C.3 1 <0> 0.0906 27 C11 -0.7061 12.3511 -2.5373 C.3 1 <0> -0.0012 28 O8 -0.2308 1.4837 0.1127 O.3 1 <0> -0.5369 29 O9 3.0801 0.7676 -0.6144 O.3 1 <0> -0.5340 30 H5 5.0977 5.6761 -0.0838 H 1 <0> 0.1551 31 H6 2.8562 4.8765 -0.6588 H 1 <0> 0.1850 32 H7 7.8135 3.7303 -0.1349 H 1 <0> 0.3704 33 H8 7.4863 5.2451 -0.2226 H 1 <0> 0.3772 34 H9 -1.0651 3.7037 -0.4333 H 1 <0> 0.0768 35 H10 -0.4824 3.8940 1.2378 H 1 <0> 0.0753 36 H11 -2.6299 11.4090 -2.3090 H 1 <0> 0.0795 37 H12 -2.0342 12.2285 -0.8455 H 1 <0> 0.1004 38 H13 -1.0934 13.3302 -2.8190 H 1 <0> 0.1404 39 H14 0.2066 12.4754 -1.9545 H 1 <0> 0.1352 40 H15 -1.2534 11.3898 -4.2736 H 1 <0> 0.4347 41 H16 0.2759 12.0416 -4.3200 H 1 <0> 0.4282 42 H17 -0.2731 0.5352 0.2957 H 1 <0> 0.3808 43 H18 2.9114 0.0284 -0.0142 H 1 <0> 0.3804 44 O10 -1.8061 6.4555 1.9249 O.3 1 <0> -1.1112 45 O11 -2.3451 10.0211 1.1080 O.3 1 <0> -1.1010 46 N4 -0.4024 11.5528 -3.7381 N.4 1 <0> -0.6444 47 H19 -0.0084 10.6489 -3.4517 H 1 <0> 0.4488 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 44 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 45 1 37 25 26 1 38 26 27 1 39 26 36 1 40 26 37 1 41 27 38 1 42 27 39 1 43 27 46 1 44 28 42 1 45 29 43 1 46 40 46 1 47 41 46 1 48 46 47 1 @MOLECULE ZINC00388426 19 19 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid @ATOM 1 C1 1.3988 3.6420 -2.4295 C.ar 1 <0> -0.1009 2 C2 0.8558 4.1241 -3.6048 C.ar 1 <0> -0.1426 3 C3 -0.4459 4.6036 -3.6206 C.ar 1 <0> 0.0831 4 C4 -1.2011 4.5921 -2.4569 C.ar 1 <0> -0.1435 5 C5 -0.6555 4.1034 -1.2856 C.ar 1 <0> -0.0860 6 C6 0.6422 3.6264 -1.2724 C.ar 1 <0> -0.0786 7 C7 1.2350 3.0943 0.0069 C.3 1 <0> 0.0946 8 H1 0.6681 3.4756 0.8562 H 1 <0> 0.1094 9 C8 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4453 10 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6266 11 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5521 12 O3 -0.9801 5.0843 -4.7740 O.3 1 <0> -0.5008 13 H2 2.4139 3.2733 -2.4155 H 1 <0> 0.1235 14 H3 1.4459 4.1324 -4.5093 H 1 <0> 0.1244 15 H4 -2.2148 4.9646 -2.4668 H 1 <0> 0.1250 16 H5 -1.2430 4.0942 -0.3795 H 1 <0> 0.1278 17 H6 3.1600 3.2138 -0.6105 H 1 <0> 0.3708 18 H7 -0.8392 6.0316 -4.9080 H 1 <0> 0.3816 19 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7545 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 19 1 18 11 17 1 19 12 18 1 @MOLECULE ZINC03870112 33 34 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-3-carboxamide @ATOM 1 C1 1.1589 2.0454 0.0020 C.ar 1 <0> -0.1190 2 C2 2.3712 1.3780 -0.0133 C.ar 1 <0> 0.0296 3 C3 2.3578 -0.0218 -0.0207 C.ar 1 <0> -0.1356 4 C4 1.1294 -0.6842 -0.0124 C.ar 1 <0> 0.1945 5 N1 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.3353 6 C5 -0.0158 1.3153 0.0093 C.ar 1 <0> 0.1510 7 C6 -1.2687 -0.7330 0.0108 C.3 1 <0> 0.2501 8 H1 -1.1311 -1.7370 0.4122 H 1 <0> 0.1623 9 C7 -1.8752 -0.7898 -1.4144 C.3 1 <0> 0.0735 10 H2 -1.6982 0.1430 -1.9499 H 1 <0> 0.1041 11 C8 -3.3828 -0.9791 -1.1180 C.3 1 <0> 0.0511 12 H3 -3.6573 -2.0312 -1.1935 H 1 <0> 0.1105 13 C9 -3.5483 -0.4811 0.3309 C.3 1 <0> 0.0506 14 H4 -3.8830 -1.2996 0.9681 H 1 <0> 0.1121 15 O1 -2.2625 -0.0131 0.7714 O.3 1 <0> -0.3403 16 C10 -4.5619 0.6642 0.3748 C.3 1 <0> 0.0765 17 O2 -4.7834 1.0524 1.7321 O.3 1 <0> -0.5655 18 O3 -4.1711 -0.1899 -2.0112 O.3 1 <0> -0.5475 19 O4 -1.3557 -1.9021 -2.1458 O.3 1 <0> -0.5438 20 C11 3.6235 -0.7856 -0.0364 C.2 1 <0> 0.5674 21 O5 3.6000 -2.0008 -0.0423 O.2 1 <0> -0.5050 22 N2 4.8035 -0.1343 -0.0442 N.am 1 <0> -0.8318 23 H5 1.1304 3.1250 0.0077 H 1 <0> 0.1973 24 H6 3.3035 1.9230 -0.0189 H 1 <0> 0.1823 25 H7 1.1033 -1.7638 -0.0184 H 1 <0> 0.2215 26 H8 -0.9633 1.8337 0.0166 H 1 <0> 0.2128 27 H9 -4.1746 1.5138 -0.1875 H 1 <0> 0.0673 28 H10 -5.5022 0.3343 -0.0668 H 1 <0> 0.0731 29 H11 -5.4166 1.7758 1.8359 H 1 <0> 0.3946 30 H12 -5.1210 -0.2252 -1.8334 H 1 <0> 0.3988 31 H13 -1.7054 -1.9802 -3.0440 H 1 <0> 0.4124 32 H14 4.8222 0.8355 -0.0395 H 1 <0> 0.4052 33 H15 5.6339 -0.6354 -0.0546 H 1 <0> 0.4252 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 19 1 19 11 12 1 20 11 13 1 21 11 18 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 27 1 27 16 28 1 28 17 29 1 29 18 30 1 30 19 31 1 31 20 21 2 32 20 22 am 33 22 32 1 34 22 33 1 @MOLECULE ZINC03870113 33 34 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-3-carboxamide @ATOM 1 C1 -2.7069 1.7254 2.4462 C.ar 1 <0> -0.1199 2 C2 -2.0546 2.4606 3.4206 C.ar 1 <0> 0.0246 3 C3 -0.6939 2.7374 3.2431 C.ar 1 <0> -0.1363 4 C4 -0.0524 2.2592 2.0997 C.ar 1 <0> 0.1817 5 N1 -0.7178 1.5677 1.1983 N.ar 1 <0> -0.3364 6 C5 -2.0005 1.2917 1.3391 C.ar 1 <0> 0.1577 7 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2469 8 H1 -0.3950 0.1059 -0.2778 H 1 <0> 0.1840 9 C7 -0.1995 2.0804 -1.1541 C.3 1 <0> 0.0739 10 H2 -0.6263 1.5775 -2.0219 H 1 <0> 0.1296 11 C8 1.2344 2.5744 -1.4650 C.3 1 <0> 0.0524 12 H3 1.2419 3.6459 -1.6646 H 1 <0> 0.1070 13 C9 1.9819 2.2522 -0.1459 C.3 1 <0> 0.0227 14 H4 1.8023 3.0296 0.5967 H 1 <0> 0.1022 15 O1 1.3970 1.0014 0.2758 O.3 1 <0> -0.3150 16 C10 3.4818 2.0875 -0.3991 C.3 1 <0> 0.0754 17 O2 4.1450 1.8056 0.8349 O.3 1 <0> -0.5632 18 O3 1.7973 1.8494 -2.5602 O.3 1 <0> -0.5407 19 O4 -1.0280 3.1723 -0.7497 O.3 1 <0> -0.5583 20 C11 0.0520 3.5190 4.2523 C.2 1 <0> 0.5655 21 O5 1.2333 3.7534 4.0879 O.2 1 <0> -0.5063 22 N2 -0.5778 3.9716 5.3545 N.am 1 <0> -0.8327 23 H5 -3.7566 1.4930 2.5492 H 1 <0> 0.1952 24 H6 -2.5818 2.8115 4.2955 H 1 <0> 0.1791 25 H7 0.9982 2.4612 1.9512 H 1 <0> 0.2118 26 H8 -2.5070 0.7174 0.5774 H 1 <0> 0.2112 27 H9 3.6445 1.2647 -1.0953 H 1 <0> 0.0726 28 H10 3.8817 3.0079 -0.8245 H 1 <0> 0.0770 29 H11 5.1011 1.6887 0.7497 H 1 <0> 0.3973 30 H12 2.7246 2.0597 -2.7360 H 1 <0> 0.3980 31 H13 -1.1789 3.8293 -1.4430 H 1 <0> 0.4142 32 H14 -1.5206 3.7846 5.4857 H 1 <0> 0.4049 33 H15 -0.0884 4.4845 6.0166 H 1 <0> 0.4241 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 19 1 19 11 12 1 20 11 13 1 21 11 18 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 27 1 27 16 28 1 28 17 29 1 29 18 30 1 30 19 31 1 31 20 21 2 32 20 22 am 33 22 32 1 34 22 33 1 @MOLECULE ZINC12496083 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1062 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2340 3 N1 0.0060 -0.6712 -1.1131 N.2 1 <0> -0.5135 4 C3 -0.0149 -2.1245 -1.1872 C.3 1 <0> 0.0444 5 C4 0.7509 -2.7893 -0.0420 C.3 1 <0> -0.0770 6 C5 0.3758 -2.1012 1.2456 C.2 1 <0> -0.1235 7 C6 0.0244 -0.7721 1.2546 C.2 1 <0> 0.0185 8 N2 -0.2653 -0.3900 2.5406 N.pl3 1 <0> -0.5561 9 H1 -0.5450 0.4958 2.8197 H 1 <0> 0.4218 10 C7 -0.0931 -1.4703 3.3620 C.ar 1 <0> 0.1403 11 C8 0.3059 -2.5678 2.5549 C.ar 1 <0> -0.1277 12 C9 0.5587 -3.8256 3.1259 C.ar 1 <0> -0.0227 13 C10 0.3888 -3.9429 4.4802 C.ar 1 <0> -0.2246 14 C11 -0.0162 -2.8730 5.2711 C.ar 1 <0> 0.1531 15 C12 -0.2515 -1.6173 4.7369 C.ar 1 <0> -0.1732 16 O1 -0.1646 -3.0617 6.6083 O.3 1 <0> -0.3180 17 C13 0.1113 -4.3697 7.1135 C.3 1 <0> 0.0267 18 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0868 19 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0874 20 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0712 21 H5 -1.0507 -2.4628 -1.1603 H 1 <0> 0.0797 22 H6 0.4291 -2.4345 -2.1332 H 1 <0> 0.0971 23 H7 0.4823 -3.8441 0.0146 H 1 <0> 0.0869 24 H8 1.8230 -2.6897 -0.2117 H 1 <0> 0.0783 25 H9 0.8733 -4.6646 2.5231 H 1 <0> 0.1352 26 H10 0.5751 -4.8979 4.9490 H 1 <0> 0.1286 27 H11 -0.5624 -0.7921 5.3604 H 1 <0> 0.1376 28 H12 -0.5558 -5.0902 6.6403 H 1 <0> 0.0570 29 H13 1.1458 -4.6333 6.8936 H 1 <0> 0.0570 30 H14 -0.0456 -4.3832 8.1921 H 1 <0> 0.1010 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 1 6 2 3 2 7 3 4 1 8 4 5 1 9 4 21 1 10 4 22 1 11 5 6 1 12 5 23 1 13 5 24 1 14 6 11 1 15 6 7 2 16 7 8 1 17 8 9 1 18 8 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 12 13 ar 23 12 25 1 24 13 14 ar 25 13 26 1 26 14 15 ar 27 14 16 1 28 15 27 1 29 16 17 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE ZINC36225078 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3954 0.0097 C.ar 1 <0> -0.1005 2 C2 1.1665 2.1006 0.0022 C.ar 1 <0> -0.1116 3 C3 2.3804 1.4274 -0.0130 C.ar 1 <0> 0.0589 4 C4 2.4088 0.0309 -0.0208 C.ar 1 <0> 0.1805 5 C5 1.2265 -0.6839 -0.0134 C.ar 1 <0> -0.1374 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1536 7 C7 -1.2585 -0.7576 0.0105 C.2 1 <0> 0.3820 8 O1 -2.3180 -0.1672 0.0242 O.2 1 <0> -0.4562 9 N1 3.6350 -0.6443 -0.0366 N.pl3 1 <0> -0.8726 10 O2 3.5431 2.1282 -0.0208 O.3 1 <0> -0.4921 11 H1 -0.9594 1.9225 0.0261 H 1 <0> 0.1352 12 H2 1.1497 3.1805 0.0078 H 1 <0> 0.1353 13 H3 1.2464 -1.7637 -0.0197 H 1 <0> 0.1352 14 H4 -1.2421 -1.8375 0.0046 H 1 <0> 0.1063 15 H5 4.4650 -0.1423 -0.0422 H 1 <0> 0.4033 16 H6 3.6546 -1.6140 -0.0421 H 1 <0> 0.4009 17 H7 3.8885 2.3268 0.8603 H 1 <0> 0.3864 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 14 1 15 9 15 1 16 9 16 1 17 10 17 1 @MOLECULE ZINC05419310 27 28 0 0 0 SMALL USER_CHARGES 3-[(2S)-1-methyl-1-oxido-pyrrolidin-1-ium-2-yl]pyridine @ATOM 1 C1 -2.6590 2.1339 1.2660 C.3 1 <0> -0.0185 2 N1 -1.2968 2.3204 0.7486 N.4 1 <0> -0.1136 3 O1 -0.5139 3.1149 1.6953 O.3 1 <0> -0.6439 4 C2 -0.6551 1.0019 0.5566 C.3 1 <0> 0.0084 5 C3 0.2090 1.1651 -0.7187 C.3 1 <0> -0.1333 6 C4 -0.6888 2.0809 -1.5916 C.3 1 <0> -0.1346 7 C5 -1.3507 3.0109 -0.5531 C.3 1 <0> 0.0869 8 H1 -0.8040 3.9521 -0.4965 H 1 <0> 0.1310 9 C6 -2.7836 3.2730 -0.9393 C.ar 1 <0> -0.1626 10 C7 -3.6275 2.2210 -1.2621 C.ar 1 <0> -0.0673 11 C8 -4.9376 2.5094 -1.6114 C.ar 1 <0> -0.1710 12 C9 -5.3564 3.8267 -1.6261 C.ar 1 <0> 0.1119 13 N2 -4.5260 4.8019 -1.3131 N.ar 1 <0> -0.4789 14 C10 -3.2748 4.5642 -0.9706 C.ar 1 <0> 0.1259 15 H2 -3.1910 1.4183 0.6390 H 1 <0> 0.0837 16 H3 -2.6112 1.7567 2.2875 H 1 <0> 0.0971 17 H4 -3.1856 3.0882 1.2553 H 1 <0> 0.0938 18 H5 -1.4106 0.2307 0.4069 H 1 <0> 0.0936 19 H6 -0.0261 0.7571 1.4124 H 1 <0> 0.1167 20 H7 0.3744 0.2032 -1.2040 H 1 <0> 0.0966 21 H8 1.1567 1.6521 -0.4885 H 1 <0> 0.0921 22 H9 -0.0854 2.6556 -2.2943 H 1 <0> 0.0984 23 H10 -1.4413 1.4940 -2.1183 H 1 <0> 0.0852 24 H11 -3.2725 1.2012 -1.2416 H 1 <0> 0.1368 25 H12 -5.6226 1.7150 -1.8684 H 1 <0> 0.1420 26 H13 -6.3756 4.0598 -1.8968 H 1 <0> 0.1618 27 H14 -2.6253 5.3886 -0.7158 H 1 <0> 0.1618 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 1 6 2 3 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 8 1 18 7 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 24 1 23 11 12 ar 24 11 25 1 25 12 13 ar 26 12 26 1 27 13 14 ar 28 14 27 1 @MOLECULE ZINC00388417 18 18 0 0 0 SMALL USER_CHARGES oxepan-2-one @ATOM 1 C1 1.4026 -0.2316 2.0384 C.3 1 <0> -0.1332 2 C2 0.0782 -0.5322 1.4533 C.3 1 <0> -0.1119 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1681 4 C4 -0.0181 1.4845 0.0102 C.2 1 <0> 0.4869 5 O1 -1.0852 2.0512 0.0183 O.2 1 <0> -0.4646 6 O2 1.1161 2.2290 0.0034 O.3 1 <0> -0.3815 7 C5 2.2348 1.7803 0.8392 C.3 1 <0> 0.0761 8 C6 1.7111 1.2563 2.1533 C.3 1 <0> -0.1674 9 H1 1.4502 -0.6733 3.0337 H 1 <0> 0.0747 10 H2 2.1690 -0.6976 1.4190 H 1 <0> 0.0702 11 H3 -0.6977 -0.0553 2.0521 H 1 <0> 0.0723 12 H4 -0.0803 -1.6106 1.4538 H 1 <0> 0.0870 13 H5 -0.9059 -0.3765 -0.4723 H 1 <0> 0.1078 14 H6 0.8715 -0.3519 -0.5559 H 1 <0> 0.0950 15 H7 2.9072 2.6178 1.0249 H 1 <0> 0.1094 16 H8 2.7767 0.9878 0.3231 H 1 <0> 0.0766 17 H9 0.8017 1.7945 2.4204 H 1 <0> 0.0779 18 H10 2.4613 1.4110 2.9288 H 1 <0> 0.0930 @BOND 1 1 8 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE ZINC05419315 25 26 0 0 0 SMALL USER_CHARGES 3-[(2R)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl]pyridine @ATOM 1 C1 -0.5136 -2.0045 2.1553 C.3 1 <0> 0.0132 2 N1 -1.1468 -1.9910 0.8342 N.pl3 1 <0> -0.4038 3 C2 -1.6355 -3.0246 0.2715 C.2 1 <0> 0.2975 4 C3 -2.2162 -2.6886 -1.0842 C.3 1 <0> -0.1537 5 C4 -1.6118 -1.3011 -1.4108 C.3 1 <0> -0.1325 6 C5 -1.2870 -0.7847 0.0106 C.3 1 <0> 0.1205 7 H1 -2.1020 -0.1643 0.3835 H 1 <0> 0.1457 8 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1902 9 C7 -0.0167 1.3825 0.0096 C.ar 1 <0> -0.0438 10 C8 1.1934 2.0588 0.0017 C.ar 1 <0> -0.1583 11 C9 2.3701 1.3338 -0.0130 C.ar 1 <0> 0.1270 12 N2 2.3499 0.0154 -0.0199 N.ar 1 <0> -0.4722 13 C10 1.2177 -0.6609 -0.0131 C.ar 1 <0> 0.1113 14 H2 -1.2660 -1.8146 2.9207 H 1 <0> 0.1239 15 H3 -0.0563 -2.9785 2.3291 H 1 <0> 0.1250 16 H4 0.2525 -1.2304 2.1989 H 1 <0> 0.1181 17 H5 -1.6357 -4.0129 0.7070 H 1 <0> 0.2260 18 H6 -3.3033 -2.6298 -1.0312 H 1 <0> 0.1486 19 H7 -1.9095 -3.4244 -1.8276 H 1 <0> 0.1453 20 H8 -2.3422 -0.6603 -1.9048 H 1 <0> 0.1278 21 H9 -0.7069 -1.3969 -2.0108 H 1 <0> 0.1081 22 H10 -0.9519 1.9226 0.0170 H 1 <0> 0.1465 23 H11 1.2164 3.1385 0.0069 H 1 <0> 0.1522 24 H12 3.3170 1.8531 -0.0188 H 1 <0> 0.1711 25 H13 1.2409 -1.7407 -0.0191 H 1 <0> 0.1466 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 20 1 14 5 21 1 15 6 7 1 16 6 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 22 1 21 10 11 ar 22 10 23 1 23 11 12 ar 24 11 24 1 25 12 13 ar 26 13 25 1 @MOLECULE ZINC04975327 36 36 0 0 0 SMALL USER_CHARGES methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate @ATOM 1 C1 -2.1975 3.8837 7.6856 C.3 1 <0> -0.1480 2 C2 -2.8538 2.7861 6.8457 C.3 1 <0> -0.1075 3 C3 -4.3501 2.9640 6.8673 C.2 1 <0> -0.1548 4 C4 -5.0173 3.0376 5.7423 C.2 1 <0> -0.1679 5 C5 -4.3179 2.7771 4.4331 C.3 1 <0> -0.0933 6 C6 -5.0943 1.7233 3.6409 C.3 1 <0> -0.1306 7 H1 -5.2293 0.9116 4.2092 H 1 <0> 0.0982 8 C7 -4.3235 1.3558 2.3559 C.3 1 <0> -0.0756 9 H2 -4.4559 0.3003 2.1186 H 1 <0> 0.0979 10 C8 -4.9734 2.2448 1.2654 C.3 1 <0> -0.1185 11 C9 -6.4647 2.2448 1.6839 C.3 1 <0> -0.1765 12 C10 -6.4319 2.2877 3.2013 C.2 1 <0> 0.3747 13 O1 -7.3095 2.6934 3.9249 O.2 1 <0> -0.4344 14 C11 -2.8379 1.6892 2.5063 C.3 1 <0> -0.1110 15 C12 -2.0977 1.2547 1.2677 C.2 1 <0> 0.4590 16 O2 -2.6969 0.7320 0.3579 O.2 1 <0> -0.5028 17 O3 -0.7726 1.4484 1.1750 O.3 1 <0> -0.3610 18 C13 -0.1255 1.0050 -0.0468 C.3 1 <0> 0.0349 19 H3 -2.4533 4.8593 7.2724 H 1 <0> 0.0548 20 H4 -2.5563 3.8187 8.7128 H 1 <0> 0.0548 21 H5 -1.1152 3.7549 7.6700 H 1 <0> 0.0566 22 H6 -2.5980 1.8104 7.2589 H 1 <0> 0.0695 23 H7 -2.4949 2.8510 5.8185 H 1 <0> 0.0738 24 H8 -4.8724 3.0310 7.8102 H 1 <0> 0.1099 25 H9 -6.0685 3.2848 5.7531 H 1 <0> 0.1196 26 H10 -3.3080 2.4153 4.6263 H 1 <0> 0.0929 27 H11 -4.2687 3.7013 3.8573 H 1 <0> 0.0753 28 H12 -4.5631 3.2542 1.2928 H 1 <0> 0.0737 29 H13 -4.8479 1.8008 0.2778 H 1 <0> 0.0914 30 H14 -6.9217 3.0417 1.2889 H 1 <0> 0.0856 31 H15 -6.9568 1.3353 1.3393 H 1 <0> 0.1055 32 H16 -2.4341 1.1662 3.3732 H 1 <0> 0.1113 33 H17 -2.7187 2.7641 2.6425 H 1 <0> 0.1124 34 H18 -0.2738 -0.0681 -0.1678 H 1 <0> 0.0638 35 H19 0.9416 1.2204 0.0084 H 1 <0> 0.1024 36 H20 -0.5584 1.5299 -0.8984 H 1 <0> 0.0639 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 24 1 10 4 5 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 2 28 14 15 1 29 14 32 1 30 14 33 1 31 15 16 2 32 15 17 1 33 17 18 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE ZINC00388397 16 16 0 0 0 SMALL USER_CHARGES 4-aminobenzene-1,3-diol @ATOM 1 C1 1.2302 -2.0641 -0.0204 C.ar 1 <0> -0.0999 2 C2 1.2115 -0.6816 -0.0132 C.ar 1 <0> -0.1717 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1885 4 C4 -1.1944 -0.7178 0.0154 C.ar 1 <0> 0.0390 5 C5 -1.1723 -2.1021 0.0023 C.ar 1 <0> -0.1218 6 C6 0.0404 -2.7757 -0.0124 C.ar 1 <0> 0.0587 7 O1 0.0620 -4.1355 -0.0186 O.3 1 <0> -0.4969 8 O2 -2.3822 -0.0557 0.0359 O.3 1 <0> -0.4916 9 N1 -0.0169 1.3981 0.0097 N.pl3 1 <0> -0.8722 10 H1 2.1732 -2.5905 -0.0318 H 1 <0> 0.1318 11 H2 2.1396 -0.1292 -0.0190 H 1 <0> 0.1305 12 H3 -2.0987 -2.6573 0.0085 H 1 <0> 0.1345 13 H4 0.0765 -4.5327 0.8629 H 1 <0> 0.3861 14 H5 -2.7384 0.1405 -0.8414 H 1 <0> 0.3826 15 H6 0.8164 1.8944 0.0044 H 1 <0> 0.4001 16 H7 -0.8635 1.8716 0.0163 H 1 <0> 0.4024 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 @MOLECULE ZINC38743013 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1370 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0681 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0809 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4947 5 O1 0.1148 -1.0603 2.1155 O.co2 1 <0> -0.6928 6 O2 1.9368 -0.3502 1.3181 O.co2 1 <0> -0.6884 7 N1 -1.3723 -0.5112 0.0124 N.am 1 <0> -0.6977 8 C4 -2.0508 -0.6427 -1.1446 C.2 1 <0> 0.5025 9 O3 -1.5236 -0.3413 -2.1944 O.2 1 <0> -0.5585 10 C5 -3.4646 -1.1643 -1.1339 C.3 1 <0> -0.1375 11 C6 -4.0003 -1.2152 -2.5662 C.3 1 <0> -0.0799 12 C7 -5.3877 -1.8603 -2.5692 C.3 1 <0> -0.1465 13 C8 -4.0974 0.2057 -3.1252 C.3 1 <0> -0.1518 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0643 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0460 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0473 17 H5 -1.7940 -0.7522 0.8520 H 1 <0> 0.4046 18 H6 -3.4790 -2.1662 -0.7048 H 1 <0> 0.0892 19 H7 -4.0912 -0.5035 -0.5349 H 1 <0> 0.0879 20 H8 -3.3245 -1.8042 -3.1862 H 1 <0> 0.0761 21 H9 -6.0636 -1.2713 -1.9492 H 1 <0> 0.0529 22 H10 -5.7693 -1.8965 -3.5896 H 1 <0> 0.0539 23 H11 -5.3186 -2.8726 -2.1710 H 1 <0> 0.0531 24 H12 -3.1090 0.6653 -3.1230 H 1 <0> 0.0767 25 H13 -4.4790 0.1695 -4.1455 H 1 <0> 0.0472 26 H14 -4.7733 0.7947 -2.5052 H 1 <0> 0.0447 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 am 11 7 17 1 12 8 9 2 13 8 10 1 14 10 11 1 15 10 18 1 16 10 19 1 17 11 12 1 18 11 13 1 19 11 20 1 20 12 21 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 25 13 26 1 @MOLECULE ZINC13508043 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1790 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0674 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1823 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0744 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0764 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1424 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0747 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1305 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0502 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0882 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5415 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7336 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1519 14 O3 4.7163 -0.3578 2.4144 O.2 1 <0> -1.1910 15 O4 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.1988 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.1862 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7369 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.2111 19 O7 3.7364 3.1052 4.0706 O.2 1 <0> -1.0969 20 O8 1.6425 2.8948 5.4623 O.3 1 <0> -1.1193 21 O9 3.5834 1.2446 5.8461 O.3 1 <0> -0.8886 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5313 23 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.7303 24 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.2103 25 O12 -3.0027 3.4407 0.1052 O.2 1 <0> -1.1056 26 O13 -2.8615 3.6132 2.6183 O.3 1 <0> -1.1082 27 O14 -1.7592 5.4326 1.1651 O.3 1 <0> -0.8943 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7269 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2169 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1060 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1196 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8907 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0640 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0654 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3760 36 H8 3.9940 1.7733 6.5439 H 1 <0> 0.3900 37 H9 -0.2424 1.2490 4.5078 H 1 <0> 0.3677 38 H10 -2.5342 6.0109 1.1689 H 1 <0> 0.3940 39 H11 -2.3209 0.9185 -4.1816 H 1 <0> 0.3930 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 21 36 1 29 22 37 1 30 23 24 1 31 24 25 2 32 24 26 1 33 24 27 1 34 27 38 1 35 28 29 1 36 29 30 2 37 29 31 1 38 29 32 1 39 32 39 1 @MOLECULE ZINC03869580 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0879 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6122 3 C2 -1.1983 -0.8485 0.0031 C.3 1 <0> 0.1805 4 H1 -1.6337 -0.8865 -0.9954 H 1 <0> 0.0989 5 C3 -0.7142 -2.2524 0.4289 C.3 1 <0> -0.1169 6 C4 0.7700 -2.2187 -0.0036 C.3 1 <0> 0.0769 7 H2 0.8863 -2.6413 -1.0015 H 1 <0> 0.0999 8 C5 1.1220 -0.7473 -0.0131 C.2 1 <0> 0.4901 9 O1 2.2504 -0.3030 -0.0295 O.2 1 <0> -0.5194 10 O2 1.5809 -2.9272 0.9359 O.3 1 <0> -0.5415 11 C6 -2.2063 -0.3206 0.9911 C.ar 1 <0> -0.1561 12 C7 -3.5608 -0.3489 0.6952 C.ar 1 <0> -0.0595 13 C8 -4.4518 0.1476 1.6340 C.ar 1 <0> -0.1703 14 C9 -3.9640 0.6506 2.8255 C.ar 1 <0> 0.1040 15 N2 -2.6689 0.6619 3.0729 N.ar 1 <0> -0.4821 16 C10 -1.7931 0.1924 2.2058 C.ar 1 <0> 0.1189 17 H3 1.0048 1.8381 0.0023 H 1 <0> 0.0870 18 H4 -0.5450 1.8219 -0.8730 H 1 <0> 0.0648 19 H5 -0.5280 1.8123 0.9069 H 1 <0> 0.0642 20 H6 -0.8034 -2.3854 1.5071 H 1 <0> 0.0986 21 H7 -1.2585 -3.0313 -0.1051 H 1 <0> 0.1047 22 H8 2.5220 -2.9380 0.7137 H 1 <0> 0.3917 23 H9 -3.9131 -0.7478 -0.2446 H 1 <0> 0.1389 24 H10 -5.5137 0.1417 1.4369 H 1 <0> 0.1398 25 H11 -4.6516 1.0392 3.5621 H 1 <0> 0.1589 26 H12 -0.7403 0.2135 2.4459 H 1 <0> 0.1522 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 11 1 10 5 6 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 8 1 15 6 10 1 16 8 9 2 17 10 22 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 23 1 22 13 14 ar 23 13 24 1 24 14 15 ar 25 14 25 1 26 15 16 ar 27 16 26 1 @MOLECULE ZINC13543038 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3508 0.0095 C.2 1 <0> 0.3951 2 N1 1.0808 2.0566 0.0028 N.2 1 <0> -0.5142 3 C2 2.2853 1.4680 -0.0118 C.2 1 <0> 0.3294 4 C3 2.3683 0.0830 -0.0200 C.2 1 <0> -0.0953 5 C4 1.1795 -0.6679 -0.0123 C.2 1 <0> 0.5578 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6288 7 O1 1.2099 -1.8878 -0.0188 O.2 1 <0> -0.5243 8 N3 3.7225 -0.2451 -0.0351 N.am 1 <0> -0.5996 9 C5 4.4273 0.9038 -0.0360 C.2 1 <0> 0.6807 10 N4 3.5783 1.9488 -0.0220 N.am 1 <0> -0.6044 11 H1 3.8335 2.8847 -0.0199 H 1 <0> 0.4435 12 O2 5.6415 0.9842 -0.0471 O.2 1 <0> -0.5416 13 H2 -0.9677 1.8617 0.0259 H 1 <0> 0.2260 14 H3 4.0926 -1.1417 -0.0435 H 1 <0> 0.4433 15 H4 -0.8321 -0.4991 0.0073 H 1 <0> 0.4323 @BOND 1 1 6 1 2 1 2 2 3 1 13 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 15 1 12 8 9 am 13 8 14 1 14 9 10 am 15 9 12 2 16 10 11 1 @MOLECULE ZINC18020695 23 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0469 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1190 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1262 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> -0.0012 5 H2 -2.0311 -0.1796 0.7242 H 1 <0> 0.1452 6 C4 -1.4287 -2.0535 -0.1594 C.2 1 <0> 0.3508 7 O1 -0.6815 -2.8260 0.3915 O.2 1 <0> -0.3303 8 C5 -2.6063 -2.3567 -1.0736 C.3 1 <0> 0.0130 9 C6 -2.9053 -1.0415 -1.7617 C.2 1 <0> 0.4952 10 O2 -2.0142 -0.1217 -1.3565 O.3 1 <0> -0.2968 11 O3 -3.8020 -0.8493 -2.5484 O.2 1 <0> -0.3911 12 O4 -2.2476 -3.3515 -2.0348 O.3 1 <0> -0.6488 13 P1 -3.0028 -4.7684 -2.1538 P.3 1 <0> 2.0170 14 O5 -2.9797 -5.4909 -0.7639 O.2 1 <0> -0.5525 15 O6 -4.4874 -4.5334 -2.5956 O.3 1 <0> -0.5413 16 O7 -2.2762 -5.6597 -3.2179 O.3 1 <0> -0.5116 17 O8 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5221 18 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5609 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0695 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0564 21 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3793 22 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3871 23 H7 -3.4664 -2.6841 -0.4895 H 1 <0> 0.1511 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 12 1 15 8 23 1 16 9 10 1 17 9 11 2 18 12 13 1 19 13 14 2 20 13 15 1 21 13 16 1 22 17 21 1 23 18 22 1 @MOLECULE ZINC56870805 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2759 -2.6439 1.1273 C.3 1 <0> -0.0546 2 N1 0.9937 -1.9102 1.2152 N.4 1 <0> -0.2576 3 C2 1.8570 -2.3775 0.2276 C.2 1 <0> -0.3817 4 C3 1.8296 -3.7380 -0.1107 C.2 1 <0> 0.5873 5 O1 1.0578 -4.5005 0.4495 O.2 1 <0> -0.5225 6 N2 2.6687 -4.1917 -1.0635 N.am 1 <0> -0.6536 7 H1 2.6576 -5.1296 -1.3107 H 1 <0> 0.4300 8 C4 3.5308 -3.3380 -1.6801 C.2 1 <0> 0.7004 9 N3 3.5620 -2.0592 -1.3703 N.2 1 <0> -0.6101 10 C5 2.7458 -1.5525 -0.4376 C.2 1 <0> 0.5597 11 N4 2.7945 -0.1978 -0.1551 N.pl3 1 <0> -0.6895 12 C6 2.0625 0.2798 1.0302 C.3 1 <0> 0.1023 13 C7 0.7273 -0.4767 1.0720 C.3 1 <0> -0.0031 14 H2 0.1783 -0.2985 0.1474 H 1 <0> 0.1494 15 C8 -0.1002 0.0114 2.2627 C.3 1 <0> 0.1142 16 N5 -0.4261 1.4284 2.0828 N.pl3 1 <0> -0.7477 17 C9 -1.0873 2.1230 3.0897 C.ar 1 <0> 0.2027 18 C10 -1.4338 1.4719 4.2705 C.ar 1 <0> -0.2005 19 C11 -2.0882 2.1566 5.2689 C.ar 1 <0> -0.0212 20 C12 -2.4049 3.5072 5.0964 C.ar 1 <0> -0.1426 21 C13 -2.0556 4.1581 3.9096 C.ar 1 <0> -0.0379 22 C14 -1.3963 3.4694 2.9173 C.ar 1 <0> -0.1842 23 C15 -3.1068 4.2440 6.1645 C.2 1 <0> 0.5422 24 O2 -3.4105 3.6765 7.1961 O.2 1 <0> -0.5543 25 N6 -3.4115 5.5461 5.9968 N.am 1 <0> -0.6737 26 C16 -4.1085 6.2778 7.0574 C.3 1 <0> 0.0732 27 H3 -4.8113 5.6112 7.5573 H 1 <0> 0.0789 28 C17 -4.8695 7.4571 6.4483 C.3 1 <0> -0.0835 29 C18 -5.9723 6.9314 5.5272 C.3 1 <0> -0.1764 30 C19 -6.7218 8.0930 4.9271 C.2 1 <0> 0.4900 31 O3 -6.4034 9.2354 5.2100 O.co2 1 <0> -0.6957 32 O4 -7.6465 7.8903 4.1588 O.co2 1 <0> -0.7190 33 C20 -3.1045 6.7905 8.0574 C.2 1 <0> 0.4982 34 O5 -1.9738 7.0704 7.6973 O.co2 1 <0> -0.7004 35 O6 -3.4228 6.9254 9.2266 O.co2 1 <0> -0.6976 36 N7 4.3809 -3.8181 -2.6403 N.pl3 1 <0> -0.7914 37 H4 -0.5642 -2.7470 0.0812 H 1 <0> 0.1133 38 H5 -0.1557 -3.6326 1.5702 H 1 <0> 0.1513 39 H6 -1.0499 -2.0965 1.6652 H 1 <0> 0.1192 40 H7 3.2933 0.4149 -0.7178 H 1 <0> 0.4344 41 H8 2.6375 0.0686 1.9318 H 1 <0> 0.1080 42 H9 1.8800 1.3512 0.9473 H 1 <0> 0.1416 43 H10 -1.0213 -0.5679 2.3270 H 1 <0> 0.0884 44 H11 0.4737 -0.1157 3.1806 H 1 <0> 0.0889 45 H12 -0.1807 1.8820 1.2613 H 1 <0> 0.4018 46 H13 -1.1892 0.4284 4.4030 H 1 <0> 0.1182 47 H14 -2.3571 1.6509 6.1845 H 1 <0> 0.1376 48 H15 -2.2993 5.2014 3.7733 H 1 <0> 0.1351 49 H16 -1.1219 3.9729 2.0021 H 1 <0> 0.1253 50 H17 -3.1693 5.9988 5.1738 H 1 <0> 0.3902 51 H18 -5.3149 8.0527 7.2451 H 1 <0> 0.0743 52 H19 -4.1806 8.0762 5.8736 H 1 <0> 0.0604 53 H20 -5.5268 6.3358 4.7303 H 1 <0> 0.0491 54 H21 -6.6612 6.3123 6.1018 H 1 <0> 0.0530 55 H22 4.3650 -4.7590 -2.8756 H 1 <0> 0.4274 56 H23 4.9989 -3.2172 -3.0852 H 1 <0> 0.4401 57 H24 1.4084 -2.0787 2.1195 H 1 <0> 0.4125 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 13 1 6 2 3 1 7 2 57 1 8 3 10 2 9 3 4 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 8 1 14 8 9 2 15 8 36 1 16 9 10 1 17 10 11 1 18 11 12 1 19 11 40 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 15 1 25 15 16 1 26 15 43 1 27 15 44 1 28 16 17 1 29 16 45 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 46 1 34 19 20 ar 35 19 47 1 36 20 21 ar 37 20 23 1 38 21 22 ar 39 21 48 1 40 22 49 1 41 23 24 2 42 23 25 am 43 25 26 1 44 25 50 1 45 26 27 1 46 26 28 1 47 26 33 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 2 55 30 32 1 56 33 34 2 57 33 35 1 58 36 55 1 59 36 56 1 @MOLECULE ZINC04975331 36 36 0 0 0 SMALL USER_CHARGES methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate @ATOM 1 C1 0.6864 2.2101 5.2953 C.3 1 <0> -0.1469 2 C2 0.4313 1.9646 3.8069 C.3 1 <0> -0.1094 3 C3 0.4830 3.2755 3.0654 C.2 1 <0> -0.1490 4 C4 1.2792 3.4139 2.0343 C.2 1 <0> -0.1685 5 C5 2.0053 2.2167 1.4770 C.3 1 <0> -0.0849 6 C6 1.7471 2.1185 -0.0278 C.3 1 <0> -0.1325 7 H1 2.0008 2.9806 -0.4665 H 1 <0> 0.0922 8 C7 2.5591 0.9561 -0.6264 C.3 1 <0> -0.0759 9 H2 3.1411 0.4644 0.1530 H 1 <0> 0.0985 10 C8 1.5255 -0.0264 -1.2179 C.3 1 <0> -0.1146 11 C9 0.2268 0.2921 -0.4361 C.3 1 <0> -0.1780 12 C10 0.2828 1.8084 -0.2843 C.2 1 <0> 0.3764 13 O1 -0.6343 2.5907 -0.3573 O.2 1 <0> -0.4274 14 C11 3.4862 1.4721 -1.7288 C.3 1 <0> -0.1113 15 C12 4.3273 0.3358 -2.2506 C.2 1 <0> 0.4602 16 O2 4.1985 -0.7730 -1.7882 O.2 1 <0> -0.5023 17 O3 5.2196 0.5554 -3.2290 O.3 1 <0> -0.3612 18 C13 5.9951 -0.5854 -3.6823 C.3 1 <0> 0.0351 19 H3 -0.0775 2.8807 5.6891 H 1 <0> 0.0551 20 H4 0.6489 1.2620 5.8316 H 1 <0> 0.0567 21 H5 1.6693 2.6627 5.4257 H 1 <0> 0.0552 22 H6 -0.5517 1.5120 3.6765 H 1 <0> 0.0690 23 H7 1.1951 1.2940 3.4131 H 1 <0> 0.0748 24 H8 -0.1362 4.1010 3.3840 H 1 <0> 0.1107 25 H9 1.4151 4.3859 1.5836 H 1 <0> 0.1119 26 H10 1.6447 1.3124 1.9673 H 1 <0> 0.0836 27 H11 3.0751 2.3250 1.6558 H 1 <0> 0.0853 28 H12 1.8340 -1.0574 -1.0444 H 1 <0> 0.0905 29 H13 1.3859 0.1563 -2.2834 H 1 <0> 0.0707 30 H14 0.2360 -0.1941 0.4377 H 1 <0> 0.0974 31 H15 -0.6512 -0.0060 -1.0091 H 1 <0> 0.0884 32 H16 2.8891 1.8853 -2.5418 H 1 <0> 0.1089 33 H17 4.1353 2.2485 -1.3238 H 1 <0> 0.1112 34 H18 6.5687 -0.9894 -2.8481 H 1 <0> 0.0640 35 H19 5.3225 -1.3525 -4.0660 H 1 <0> 0.0639 36 H20 6.6762 -0.2707 -4.4730 H 1 <0> 0.1024 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 24 1 10 4 5 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 2 28 14 15 1 29 14 32 1 30 14 33 1 31 15 16 2 32 15 17 1 33 17 18 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE ZINC43771981 68 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7507 1.5482 0.9309 C.3 1 <0> -0.1542 2 C2 -0.7347 0.0185 0.9109 C.3 1 <0> -0.1260 3 C3 0.2217 -0.4957 1.9889 C.3 1 <0> -0.1206 4 C4 0.2377 -2.0255 1.9689 C.3 1 <0> -0.1178 5 C5 1.1940 -2.5396 3.0469 C.3 1 <0> -0.1450 6 C6 1.2100 -4.0694 3.0269 C.3 1 <0> 0.1367 7 H1 1.4581 -4.4171 2.0241 H 1 <0> 0.1057 8 C7 2.2415 -4.5737 4.0030 C.2 1 <0> -0.2002 9 C8 1.8970 -5.4215 4.9403 C.2 1 <0> -0.1221 10 C9 2.9285 -5.9258 5.9164 C.3 1 <0> -0.0487 11 H2 3.9007 -5.4785 5.7097 H 1 <0> 0.0982 12 C10 2.4910 -5.6285 7.3731 C.3 1 <0> 0.1119 13 H3 2.8005 -4.6277 7.6743 H 1 <0> 0.0774 14 C11 3.2591 -6.7076 8.1761 C.3 1 <0> -0.2199 15 C12 3.2164 -7.9402 7.2904 C.2 1 <0> 0.3790 16 O1 3.3230 -9.0868 7.6541 O.2 1 <0> -0.4360 17 C13 3.0178 -7.4651 5.8636 C.3 1 <0> -0.1318 18 H4 2.0937 -7.8782 5.4592 H 1 <0> 0.1103 19 C14 4.2046 -7.8906 4.9968 C.3 1 <0> -0.0856 20 C15 4.2090 -9.3907 4.8524 C.2 1 <0> -0.1629 21 C16 4.2668 -9.9340 3.6618 C.2 1 <0> -0.1540 22 C17 4.4980 -9.0692 2.4494 C.3 1 <0> -0.1006 23 C18 5.6926 -9.6074 1.6594 C.3 1 <0> -0.1037 24 C19 5.9273 -8.7294 0.4286 C.3 1 <0> -0.1132 25 C20 7.1040 -9.2595 -0.3496 C.2 1 <0> 0.4600 26 O2 7.6943 -10.2390 0.0403 O.2 1 <0> -0.5060 27 O3 7.4962 -8.6435 -1.4758 O.3 1 <0> -0.3416 28 C21 8.6189 -9.2003 -2.1625 C.3 1 <0> 0.0355 29 C22 8.9153 -8.3696 -3.4128 C.3 1 <0> 0.1096 30 H5 9.0521 -7.3255 -3.1313 H 1 <0> 0.1177 31 C23 10.1904 -8.8892 -4.0799 C.3 1 <0> 0.0482 32 O4 10.5317 -8.0427 -5.1794 O.3 1 <0> -0.5605 33 O5 7.8218 -8.4774 -4.3265 O.3 1 <0> -0.5422 34 O6 1.0787 -5.7876 7.5222 O.3 1 <0> -0.5535 35 O7 -0.0784 -4.5641 3.3975 O.3 1 <0> -0.5572 36 H6 0.2534 1.9247 0.7353 H 1 <0> 0.0530 37 H7 -1.4320 1.9145 0.1629 H 1 <0> 0.0536 38 H8 -1.0848 1.8954 1.9086 H 1 <0> 0.0530 39 H9 -1.7387 -0.3580 1.1065 H 1 <0> 0.0610 40 H10 -0.4005 -0.3287 -0.0668 H 1 <0> 0.0608 41 H11 1.2257 -0.1192 1.7933 H 1 <0> 0.0597 42 H12 -0.1125 -0.1485 2.9666 H 1 <0> 0.0597 43 H13 -0.7664 -2.4019 2.1645 H 1 <0> 0.0685 44 H14 0.5718 -2.3726 0.9912 H 1 <0> 0.0614 45 H15 2.1981 -2.1631 2.8513 H 1 <0> 0.0713 46 H16 0.8599 -2.1924 4.0246 H 1 <0> 0.0654 47 H17 3.2648 -4.2362 3.9297 H 1 <0> 0.1139 48 H18 0.8737 -5.7590 5.0136 H 1 <0> 0.1267 49 H19 4.2897 -6.3952 8.3444 H 1 <0> 0.1144 50 H20 2.7598 -6.9033 9.1251 H 1 <0> 0.0982 51 H21 4.1187 -7.4311 4.0122 H 1 <0> 0.0897 52 H22 5.1330 -7.5684 5.4685 H 1 <0> 0.0719 53 H23 4.1644 -10.0179 5.7306 H 1 <0> 0.1195 54 H24 4.1488 -11.0016 3.5490 H 1 <0> 0.1115 55 H25 3.6092 -9.0829 1.8185 H 1 <0> 0.0744 56 H26 4.7029 -8.0466 2.7663 H 1 <0> 0.0778 57 H27 6.5814 -9.5936 2.2903 H 1 <0> 0.0732 58 H28 5.4877 -10.6300 1.3426 H 1 <0> 0.0737 59 H29 5.0386 -8.7432 -0.2023 H 1 <0> 0.1091 60 H30 6.1322 -7.7068 0.7454 H 1 <0> 0.1074 61 H31 9.4884 -9.1903 -1.5052 H 1 <0> 0.0799 62 H32 8.3948 -10.2267 -2.4530 H 1 <0> 0.0743 63 H33 11.0049 -8.8902 -3.3555 H 1 <0> 0.0598 64 H34 10.0240 -9.9042 -4.4408 H 1 <0> 0.0543 65 H35 11.3319 -8.3129 -5.6502 H 1 <0> 0.3848 66 H36 7.6423 -9.3810 -4.6202 H 1 <0> 0.3742 67 H37 0.7554 -5.6127 8.4165 H 1 <0> 0.3824 68 H38 -0.3647 -4.2932 4.2805 H 1 <0> 0.3754 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 39 1 7 2 40 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 45 1 16 5 46 1 17 6 7 1 18 6 8 1 19 6 35 1 20 8 9 2 21 8 47 1 22 9 10 1 23 9 48 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 34 1 30 14 15 1 31 14 49 1 32 14 50 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 51 1 39 19 52 1 40 20 21 2 41 20 53 1 42 21 22 1 43 21 54 1 44 22 23 1 45 22 55 1 46 22 56 1 47 23 24 1 48 23 57 1 49 23 58 1 50 24 25 1 51 24 59 1 52 24 60 1 53 25 26 2 54 25 27 1 55 27 28 1 56 28 29 1 57 28 61 1 58 28 62 1 59 29 30 1 60 29 31 1 61 29 33 1 62 31 32 1 63 31 63 1 64 31 64 1 65 32 65 1 66 33 66 1 67 34 67 1 68 35 68 1 @MOLECULE ZINC12153561 31 32 0 0 0 SMALL USER_CHARGES 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one @ATOM 1 C1 8.6957 0.7157 -0.5791 C.3 1 <0> -0.1218 2 C2 7.8851 0.1282 -1.7056 C.2 1 <0> -0.1148 3 C3 6.7057 -0.3881 -1.4638 C.2 1 <0> -0.1684 4 C4 6.1595 -0.3947 -0.0593 C.3 1 <0> -0.0451 5 C5 4.8081 0.2721 -0.0427 C.ar 1 <0> -0.1220 6 C6 3.6759 -0.4903 -0.0364 C.ar 1 <0> -0.0369 7 C7 2.4210 0.1286 -0.0205 C.ar 1 <0> -0.1677 8 C8 1.1895 -0.6637 -0.0129 C.2 1 <0> 0.0034 9 C9 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2475 10 C10 -0.0170 1.4058 0.0098 C.2 1 <0> 0.5074 11 O1 -1.0886 1.9847 0.0180 O.2 1 <0> -0.4605 12 O2 1.1154 2.1264 0.0028 O.3 1 <0> -0.2705 13 C11 2.3282 1.5331 -0.0121 C.ar 1 <0> 0.1600 14 C12 3.4883 2.2921 -0.0191 C.ar 1 <0> -0.1635 15 C13 4.7226 1.6627 -0.0344 C.ar 1 <0> 0.1742 16 O3 5.8577 2.4070 -0.0418 O.3 1 <0> -0.4821 17 C14 8.4313 0.1347 -3.1101 C.3 1 <0> -0.1202 18 H1 8.8933 -0.0545 0.1665 H 1 <0> 0.0642 19 H2 9.6404 1.0937 -0.9700 H 1 <0> 0.0593 20 H3 8.1399 1.5327 -0.1191 H 1 <0> 0.0730 21 H4 6.1247 -0.8091 -2.2711 H 1 <0> 0.1075 22 H5 6.8400 0.1470 0.5977 H 1 <0> 0.0841 23 H6 6.0614 -1.4233 0.2876 H 1 <0> 0.0820 24 H7 3.7484 -1.5679 -0.0425 H 1 <0> 0.1446 25 H8 1.2243 -1.7431 -0.0194 H 1 <0> 0.1556 26 H9 -0.9250 -0.5581 0.0076 H 1 <0> 0.1659 27 H10 3.4302 3.3705 -0.0124 H 1 <0> 0.1508 28 H11 6.1953 2.6183 0.8395 H 1 <0> 0.3967 29 H12 8.1280 1.0527 -3.6136 H 1 <0> 0.0678 30 H13 9.5194 0.0810 -3.0770 H 1 <0> 0.0630 31 H14 8.0414 -0.7247 -3.6555 H 1 <0> 0.0616 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 2 6 2 17 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 15 ar 13 5 6 ar 14 6 7 ar 15 6 24 1 16 7 13 ar 17 7 8 1 18 8 9 2 19 8 25 1 20 9 10 1 21 9 26 1 22 10 11 2 23 10 12 1 24 12 13 1 25 13 14 ar 26 14 15 ar 27 14 27 1 28 15 16 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE ZINC00157155 14 14 0 0 0 SMALL USER_CHARGES 3-fluorobenzaldehyde @ATOM 1 C1 1.1780 1.7804 0.0004 C.ar 1 <0> -0.1039 2 C2 1.1680 3.1595 0.0079 C.ar 1 <0> -0.0794 3 C3 -0.0494 3.8472 0.0227 C.ar 1 <0> -0.1649 4 C4 -1.2499 3.1299 0.0299 C.ar 1 <0> -0.0987 5 C5 -1.2244 1.7492 0.0174 C.ar 1 <0> 0.0874 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1218 7 F1 -2.3824 1.0534 0.0191 F 1 <0> -0.1347 8 C7 -0.0673 5.3188 0.0303 C.2 1 <0> 0.3823 9 O1 -1.1246 5.9122 0.0432 O.2 1 <0> -0.4518 10 H1 2.1180 1.2489 -0.0111 H 1 <0> 0.1416 11 H2 2.0988 3.7073 0.0019 H 1 <0> 0.1418 12 H3 -2.1940 3.6541 0.0414 H 1 <0> 0.1458 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1416 14 H5 0.8613 5.8702 0.0244 H 1 <0> 0.1147 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC03870144 20 20 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 -0.7738 1.6004 1.2315 C.3 1 <0> 0.0913 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0896 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0934 4 C3 1.4280 1.6432 -0.0028 C.3 1 <0> 0.0846 5 H2 2.1248 0.9086 0.4008 H 1 <0> 0.0888 6 C4 1.7181 1.9050 -1.4976 C.3 1 <0> 0.0510 7 H3 2.5587 1.2988 -1.8354 H 1 <0> 0.0834 8 C5 0.4184 1.4747 -2.2132 C.3 1 <0> 0.2180 9 H4 0.4993 0.4445 -2.5598 H 1 <0> 0.0751 10 O1 -0.6115 1.5872 -1.2069 O.3 1 <0> -0.3745 11 O2 0.1423 2.3476 -3.3104 O.3 1 <0> -0.5421 12 O3 1.9775 3.2922 -1.7219 O.3 1 <0> -0.5344 13 O4 1.4993 2.8609 0.7418 O.3 1 <0> -0.5368 14 O5 -2.0750 1.0108 1.2657 O.3 1 <0> -0.5728 15 H5 -0.2296 1.3325 2.1371 H 1 <0> 0.0644 16 H6 -0.8677 2.6847 1.1713 H 1 <0> 0.0671 17 H7 -0.6632 2.1250 -3.7970 H 1 <0> 0.3937 18 H8 2.1660 3.5130 -2.6443 H 1 <0> 0.3890 19 H9 2.3821 3.2547 0.7680 H 1 <0> 0.3874 20 H10 -2.6149 1.2926 2.0169 H 1 <0> 0.3836 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC03843758 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7160 -0.1990 -1.2714 C.3 1 <0> -0.1624 2 C2 -0.1070 -0.0395 0.0084 C.3 1 <0> -0.0814 3 H1 -1.0547 -0.5668 -0.1010 H 1 <0> 0.0711 4 C3 -0.3759 1.4455 0.2601 C.3 1 <0> -0.1143 5 C4 -1.2369 2.0072 -0.8730 C.3 1 <0> -0.1228 6 C5 -1.5058 3.4922 -0.6213 C.3 1 <0> -0.1151 7 C6 -2.3668 4.0538 -1.7544 C.3 1 <0> -0.0982 8 C7 -2.7396 5.5042 -1.4408 C.3 1 <0> -0.1491 9 C8 -1.5810 4.0014 -3.0662 C.3 1 <0> -0.1493 10 C9 0.6653 -0.6221 1.1845 C.3 1 <0> -0.0786 11 H2 0.1789 -0.3739 2.1272 H 1 <0> 0.0675 12 C10 2.1245 -0.0945 1.1831 C.3 1 <0> -0.1237 13 C11 3.0256 -1.2954 0.7779 C.3 1 <0> -0.1176 14 C12 2.0194 -2.2485 0.1080 C.3 1 <0> -0.1020 15 H3 1.7357 -1.8061 -0.8665 H 1 <0> 0.0981 16 C13 0.8241 -2.1514 1.0796 C.3 1 <0> -0.0427 17 C14 -0.3497 -2.9225 0.5492 C.3 1 <0> -0.1014 18 C15 0.0499 -4.3305 0.0885 C.3 1 <0> -0.1092 19 C16 1.4888 -4.6910 0.4057 C.3 1 <0> -0.0654 20 H4 1.6139 -4.7971 1.4887 H 1 <0> 0.0760 21 C17 2.4775 -3.6535 -0.1281 C.3 1 <0> -0.0643 22 H5 2.5873 -3.8098 -1.2189 H 1 <0> 0.0633 23 C18 3.8391 -3.9444 0.5164 C.3 1 <0> -0.0794 24 C19 4.2175 -5.3587 0.1670 C.2 1 <0> -0.1570 25 C20 3.3531 -6.2721 -0.1492 C.2 1 <0> -0.1051 26 C21 1.8593 -6.0589 -0.1655 C.3 1 <0> -0.0149 27 C22 1.3571 -6.2549 -1.5891 C.3 1 <0> -0.1022 28 C23 2.4629 -6.8447 -2.4649 C.3 1 <0> -0.1105 29 C24 3.1224 -8.0598 -1.8231 C.3 1 <0> 0.0939 30 H6 3.8578 -8.4753 -2.5206 H 1 <0> 0.0800 31 C25 3.8388 -7.6615 -0.5269 C.3 1 <0> -0.1010 32 O1 2.1399 -9.0598 -1.5488 O.3 1 <0> -0.3418 33 C26 2.5464 -10.3386 -1.5815 C.2 1 <0> 0.4555 34 O2 3.6986 -10.6000 -1.8348 O.2 1 <0> -0.5129 35 C27 1.5658 -11.4484 -1.3024 C.3 1 <0> -0.1486 36 C28 1.2115 -7.1175 0.7341 C.3 1 <0> -0.1450 37 C29 1.1838 -2.6253 2.4954 C.3 1 <0> -0.1497 38 H7 0.5955 -1.2113 -1.6572 H 1 <0> 0.0604 39 H8 0.3710 0.5174 -2.0170 H 1 <0> 0.0540 40 H9 1.7680 -0.0167 -1.0519 H 1 <0> 0.0673 41 H10 -0.9005 1.5642 1.2082 H 1 <0> 0.0586 42 H11 0.5707 1.9847 0.2987 H 1 <0> 0.0611 43 H12 -0.7123 1.8885 -1.8211 H 1 <0> 0.0675 44 H13 -2.1835 1.4680 -0.9115 H 1 <0> 0.0585 45 H14 -2.0304 3.6109 0.3268 H 1 <0> 0.0595 46 H15 -0.5592 4.0313 -0.5827 H 1 <0> 0.0602 47 H16 -3.2745 3.4580 -1.8506 H 1 <0> 0.0676 48 H17 -1.8319 6.1000 -1.3447 H 1 <0> 0.0535 49 H18 -3.3531 5.9044 -2.2481 H 1 <0> 0.0534 50 H19 -3.2995 5.5416 -0.5063 H 1 <0> 0.0532 51 H20 -0.6733 4.5972 -2.9700 H 1 <0> 0.0532 52 H21 -1.3154 2.9681 -3.2895 H 1 <0> 0.0561 53 H22 -2.1945 4.4016 -3.8734 H 1 <0> 0.0520 54 H23 2.2273 0.7106 0.4575 H 1 <0> 0.0692 55 H24 2.3941 0.2549 2.1785 H 1 <0> 0.0577 56 H25 3.7748 -0.9720 0.0508 H 1 <0> 0.0574 57 H26 3.5034 -1.7440 1.6389 H 1 <0> 0.0704 58 H27 -1.1163 -3.0116 1.3361 H 1 <0> 0.0544 59 H28 -0.8213 -2.4113 -0.2990 H 1 <0> 0.0634 60 H29 -0.6238 -5.0550 0.5651 H 1 <0> 0.0580 61 H30 -0.1178 -4.4007 -0.9942 H 1 <0> 0.0607 62 H31 4.5862 -3.2605 0.1194 H 1 <0> 0.0709 63 H32 3.7697 -3.8415 1.5958 H 1 <0> 0.0735 64 H33 5.2621 -5.6252 0.1809 H 1 <0> 0.1008 65 H34 0.4996 -6.9279 -1.5862 H 1 <0> 0.0705 66 H35 1.0562 -5.2936 -2.0088 H 1 <0> 0.0699 67 H36 2.0289 -7.1426 -3.4233 H 1 <0> 0.0670 68 H37 3.2182 -6.0799 -2.6504 H 1 <0> 0.0824 69 H38 4.9191 -7.6371 -0.6981 H 1 <0> 0.0777 70 H39 3.6180 -8.3745 0.2646 H 1 <0> 0.0807 71 H40 1.0986 -11.7637 -2.2354 H 1 <0> 0.1047 72 H41 2.0903 -12.2928 -0.8552 H 1 <0> 0.1020 73 H42 0.7992 -11.0914 -0.6147 H 1 <0> 0.0938 74 H43 0.1299 -6.9822 0.7335 H 1 <0> 0.0564 75 H44 1.4536 -8.1114 0.3579 H 1 <0> 0.0657 76 H45 1.5903 -7.0115 1.7507 H 1 <0> 0.0487 77 H46 0.4661 -2.2187 3.2080 H 1 <0> 0.0500 78 H47 1.1553 -3.7143 2.5323 H 1 <0> 0.0595 79 H48 2.1853 -2.2792 2.7509 H 1 <0> 0.0585 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 54 1 31 12 55 1 32 13 14 1 33 13 56 1 34 13 57 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 37 1 40 17 18 1 41 17 58 1 42 17 59 1 43 18 19 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 62 1 53 23 63 1 54 24 25 2 55 24 64 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 36 1 60 27 28 1 61 27 65 1 62 27 66 1 63 28 29 1 64 28 67 1 65 28 68 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 33 34 2 73 33 35 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC27638948 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6694 3.8337 2.0146 C.3 1 <0> -0.1514 2 C2 1.2098 2.3852 1.8370 C.3 1 <0> -0.1137 3 C3 2.0568 1.4692 2.7226 C.3 1 <0> -0.0119 4 H1 2.4427 1.9200 3.6368 H 1 <0> 0.1227 5 C4 1.7003 -0.0183 2.7565 C.3 1 <0> -0.0005 6 H2 0.8602 -0.3533 2.1482 H 1 <0> 0.1229 7 O1 2.8592 0.4770 2.0792 O.3 1 <0> -0.3513 8 C5 1.9098 -0.7718 4.0716 C.3 1 <0> -0.0901 9 C6 1.3884 -2.1789 3.9329 C.2 1 <0> -0.1671 10 C7 2.1539 -3.1949 4.2456 C.2 1 <0> -0.1368 11 C8 3.4935 -2.9576 4.8938 C.3 1 <0> -0.0850 12 C9 3.5874 -3.7643 6.1632 C.2 1 <0> -0.1608 13 C10 4.6136 -4.5535 6.3633 C.2 1 <0> -0.1419 14 C11 5.7761 -4.5358 5.4045 C.3 1 <0> -0.0839 15 C12 7.0549 -4.3115 6.1696 C.2 1 <0> -0.1641 16 C13 8.0611 -5.1369 6.0200 C.2 1 <0> -0.1390 17 C14 8.0066 -6.2072 4.9605 C.3 1 <0> -0.0834 18 C15 9.2385 -6.1221 4.0967 C.2 1 <0> -0.1711 19 C16 9.9849 -7.1830 3.9139 C.2 1 <0> -0.1331 20 C17 9.5296 -8.5230 4.4319 C.3 1 <0> -0.0890 21 C18 9.5813 -9.5362 3.3176 C.2 1 <0> -0.1770 22 C19 10.2871 -10.6306 3.4597 C.2 1 <0> -0.1375 23 C20 11.1882 -10.7961 4.6562 C.3 1 <0> -0.0823 24 C21 10.7481 -12.0209 5.4606 C.3 1 <0> -0.1780 25 C22 11.6492 -12.1863 6.6571 C.2 1 <0> 0.4877 26 O2 12.5591 -11.3977 6.8488 O.co2 1 <0> -0.6991 27 O3 11.4684 -13.1088 7.4336 O.co2 1 <0> -0.7081 28 H3 2.7177 3.9199 1.7287 H 1 <0> 0.0569 29 H4 1.0660 4.4863 1.3836 H 1 <0> 0.0599 30 H5 1.5520 4.1268 3.0578 H 1 <0> 0.0581 31 H6 0.1614 2.2991 2.1228 H 1 <0> 0.0803 32 H7 1.3272 2.0921 0.7937 H 1 <0> 0.0732 33 H8 2.9734 -0.8001 4.3086 H 1 <0> 0.0891 34 H9 1.3727 -0.2625 4.8717 H 1 <0> 0.0881 35 H10 0.3836 -2.3497 3.5757 H 1 <0> 0.1130 36 H11 1.8250 -4.2026 4.0389 H 1 <0> 0.1128 37 H12 4.2866 -3.2615 4.2106 H 1 <0> 0.0863 38 H13 3.6015 -1.8984 5.1276 H 1 <0> 0.0813 39 H14 2.8086 -3.6918 6.9079 H 1 <0> 0.1091 40 H15 4.6266 -5.2169 7.2155 H 1 <0> 0.1114 41 H16 5.8291 -5.4899 4.8800 H 1 <0> 0.0857 42 H17 5.6390 -3.7312 4.6821 H 1 <0> 0.0808 43 H18 7.1419 -3.4701 6.8411 H 1 <0> 0.1077 44 H19 8.9296 -5.0504 6.6560 H 1 <0> 0.1112 45 H20 7.9631 -7.1871 5.4359 H 1 <0> 0.0872 46 H21 7.1196 -6.0630 4.3436 H 1 <0> 0.0793 47 H22 9.5060 -5.1865 3.6282 H 1 <0> 0.1055 48 H23 10.9266 -7.0974 3.3921 H 1 <0> 0.1089 49 H24 10.1850 -8.8409 5.2427 H 1 <0> 0.0963 50 H25 8.5075 -8.4414 4.8016 H 1 <0> 0.0799 51 H26 9.0365 -9.3601 2.4019 H 1 <0> 0.1010 52 H27 10.2233 -11.4143 2.7193 H 1 <0> 0.1027 53 H28 12.2164 -10.9320 4.3207 H 1 <0> 0.0698 54 H29 11.1254 -9.9073 5.2841 H 1 <0> 0.0765 55 H30 9.7200 -11.8850 5.7960 H 1 <0> 0.0555 56 H31 10.8110 -12.9097 4.8327 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 33 1 16 8 34 1 17 9 10 2 18 9 35 1 19 10 11 1 20 10 36 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC03861449 40 41 0 0 0 SMALL USER_CHARGES 2-(4-diethylaminophenyl)azobenzoic acid @ATOM 1 C1 9.4016 -1.2537 -1.5289 C.3 1 <0> -0.1730 2 C2 9.4302 -0.7502 -0.0844 C.3 1 <0> 0.1159 3 N1 9.4749 0.7141 -0.0785 N.pl3 1 <0> -0.6228 4 C3 10.7654 1.4076 -0.0871 C.3 1 <0> 0.1177 5 C4 11.2276 1.6427 1.3524 C.3 1 <0> -0.1731 6 C5 8.2917 1.4463 -0.0647 C.ar 1 <0> 0.2338 7 C6 8.3365 2.8380 -0.0591 C.ar 1 <0> -0.2087 8 C7 7.1730 3.5633 -0.0455 C.ar 1 <0> -0.0189 9 C8 5.9386 2.9025 -0.0372 C.ar 1 <0> 0.0021 10 C9 5.8981 1.5029 -0.0375 C.ar 1 <0> -0.0433 11 C10 7.0662 0.7853 -0.0561 C.ar 1 <0> -0.2024 12 N2 4.7800 3.6194 -0.0232 N.2 1 <0> -0.2465 13 N3 3.6437 3.0088 -0.0157 N.2 1 <0> -0.1620 14 C11 2.4832 3.7270 -0.0016 C.ar 1 <0> 0.0660 15 C12 2.5201 5.1223 0.0050 C.ar 1 <0> -0.1181 16 C13 1.3437 5.8430 0.0196 C.ar 1 <0> -0.1348 17 C14 0.1207 5.1918 0.0274 C.ar 1 <0> -0.1128 18 C15 0.0616 3.8131 0.0161 C.ar 1 <0> -0.0896 19 C16 1.2383 3.0647 0.0067 C.ar 1 <0> -0.0527 20 C17 1.1811 1.5909 -0.0007 C.2 1 <0> 0.4847 21 O1 2.2089 0.9431 -0.0140 O.co2 1 <0> -0.5965 22 H1 8.5186 -0.8612 -2.0331 H 1 <0> 0.0619 23 H2 10.2976 -0.9155 -2.0493 H 1 <0> 0.0535 24 H3 9.3683 -2.3432 -1.5333 H 1 <0> 0.0635 25 H4 10.3132 -1.1427 0.4198 H 1 <0> 0.0715 26 H5 8.5342 -1.0884 0.4360 H 1 <0> 0.0792 27 H6 11.5020 0.7978 -0.6102 H 1 <0> 0.0713 28 H7 10.6596 2.3657 -0.5958 H 1 <0> 0.0767 29 H8 12.1877 2.1587 1.3459 H 1 <0> 0.0620 30 H9 10.4910 2.2525 1.8755 H 1 <0> 0.0607 31 H10 11.3334 0.6846 1.8611 H 1 <0> 0.0549 32 H11 9.2891 3.3469 -0.0658 H 1 <0> 0.1255 33 H12 7.2086 4.6427 -0.0415 H 1 <0> 0.1282 34 H13 4.9480 0.9894 -0.0267 H 1 <0> 0.1533 35 H14 7.0359 -0.2943 -0.0601 H 1 <0> 0.1240 36 H15 3.4692 5.6376 -0.0009 H 1 <0> 0.1304 37 H16 1.3764 6.9225 0.0248 H 1 <0> 0.1182 38 H17 -0.7930 5.7675 0.0385 H 1 <0> 0.1209 39 H18 -0.8960 3.3136 0.0184 H 1 <0> 0.1390 40 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7596 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 6 1 10 4 5 1 11 4 27 1 12 4 28 1 13 5 29 1 14 5 30 1 15 5 31 1 16 6 11 ar 17 6 7 ar 18 7 8 ar 19 7 32 1 20 8 9 ar 21 8 33 1 22 9 10 ar 23 9 12 1 24 10 11 ar 25 10 34 1 26 11 35 1 27 12 13 2 28 13 14 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 36 1 33 16 17 ar 34 16 37 1 35 17 18 ar 36 17 38 1 37 18 19 ar 38 18 39 1 39 19 20 1 40 20 21 2 41 20 40 1 @MOLECULE ZINC03843760 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2593 1.3981 0.1268 C.3 1 <0> -0.1555 2 C2 0.0078 -0.1033 0.0035 C.3 1 <0> -0.0863 3 H1 0.5297 -0.3039 -0.9321 H 1 <0> 0.0773 4 C3 -1.3215 -0.8607 0.0185 C.3 1 <0> -0.1164 5 C4 -2.1334 -0.4906 -1.2244 C.3 1 <0> -0.1222 6 C5 -3.4627 -1.2480 -1.2093 C.3 1 <0> -0.1150 7 C6 -4.2746 -0.8779 -2.4522 C.3 1 <0> -0.0982 8 C7 -5.5466 -1.7268 -2.5019 C.3 1 <0> -0.1490 9 C8 -4.6521 0.6036 -2.3923 C.3 1 <0> -0.1492 10 C9 0.8697 -0.5648 1.1760 C.3 1 <0> -0.0788 11 H2 0.4080 -0.3267 2.1264 H 1 <0> 0.0700 12 C10 1.1688 -2.0820 1.0663 C.3 1 <0> -0.1211 13 C11 2.7055 -2.2400 1.2587 C.3 1 <0> -0.1177 14 C12 3.0802 -0.9096 1.9351 C.3 1 <0> -0.0740 15 H3 2.6607 -0.9266 2.9606 H 1 <0> 0.0656 16 C13 2.2665 0.0929 1.0887 C.3 1 <0> -0.0474 17 C14 2.3546 1.4718 1.6844 C.3 1 <0> -0.1041 18 C15 3.7939 1.8403 2.0581 C.3 1 <0> -0.1092 19 C16 4.8203 0.8522 1.5316 C.3 1 <0> -0.0669 20 H4 4.8244 0.8756 0.4370 H 1 <0> 0.0779 21 C17 4.5345 -0.5712 2.0150 C.3 1 <0> -0.0653 22 H5 4.8596 -0.6476 3.0707 H 1 <0> 0.0647 23 C18 5.4129 -1.5229 1.1932 C.3 1 <0> -0.0786 24 C19 6.8455 -1.1047 1.3903 C.2 1 <0> -0.1572 25 C20 7.1993 0.0931 1.7393 C.2 1 <0> -0.1047 26 C21 6.2383 1.2374 1.9472 C.3 1 <0> -0.0141 27 C22 6.3183 1.6809 3.4016 C.3 1 <0> -0.1025 28 C23 7.5082 1.0172 4.0938 C.3 1 <0> -0.1105 29 C24 8.7945 1.1478 3.2873 C.3 1 <0> 0.0938 30 H6 9.6194 0.7107 3.8618 H 1 <0> 0.0798 31 C25 8.6716 0.4003 1.9544 C.3 1 <0> -0.1011 32 O1 9.0857 2.5242 3.0501 O.3 1 <0> -0.3412 33 C26 10.3796 2.8623 2.9354 C.2 1 <0> 0.4555 34 O2 11.2363 2.0159 3.0335 O.2 1 <0> -0.5127 35 C27 10.7639 4.2977 2.6843 C.3 1 <0> -0.1485 36 C28 6.6753 2.4032 1.0532 C.3 1 <0> -0.1447 37 C29 2.6593 0.0931 -0.3878 C.3 1 <0> -0.1494 38 H7 0.6696 1.9465 -0.0298 H 1 <0> 0.0616 39 H8 -0.9902 1.7000 -0.6234 H 1 <0> 0.0534 40 H9 -0.6476 1.6177 1.1213 H 1 <0> 0.0514 41 H10 -1.1285 -1.9335 0.0203 H 1 <0> 0.0616 42 H11 -1.8832 -0.5911 0.9130 H 1 <0> 0.0578 43 H12 -2.3265 0.5821 -1.2261 H 1 <0> 0.0662 44 H13 -1.5718 -0.7602 -2.1188 H 1 <0> 0.0582 45 H14 -3.2697 -2.3208 -1.2076 H 1 <0> 0.0593 46 H15 -4.0244 -0.9785 -0.3149 H 1 <0> 0.0600 47 H16 -3.6779 -1.0650 -3.3450 H 1 <0> 0.0675 48 H17 -6.1433 -1.5397 -1.6091 H 1 <0> 0.0535 49 H18 -6.1250 -1.4631 -3.3874 H 1 <0> 0.0534 50 H19 -5.2776 -2.7822 -2.5446 H 1 <0> 0.0532 51 H20 -5.2489 0.7906 -1.4995 H 1 <0> 0.0531 52 H21 -3.7460 1.2083 -2.3569 H 1 <0> 0.0561 53 H22 -5.2305 0.8672 -3.2778 H 1 <0> 0.0519 54 H23 0.6389 -2.6249 1.8472 H 1 <0> 0.0597 55 H24 0.8782 -2.4504 0.0836 H 1 <0> 0.0643 56 H25 2.9138 -3.0740 1.9322 H 1 <0> 0.0583 57 H26 3.2128 -2.3772 0.3136 H 1 <0> 0.0720 58 H27 1.9654 2.2101 0.9692 H 1 <0> 0.0644 59 H28 1.7231 1.5258 2.5833 H 1 <0> 0.0573 60 H29 4.0134 2.8421 1.6704 H 1 <0> 0.0596 61 H30 3.8664 1.8932 3.1523 H 1 <0> 0.0598 62 H31 5.2807 -2.5425 1.5482 H 1 <0> 0.0713 63 H32 5.1537 -1.4547 0.1403 H 1 <0> 0.0743 64 H33 7.6168 -1.8416 1.2329 H 1 <0> 0.1013 65 H34 6.4250 2.7637 3.4505 H 1 <0> 0.0708 66 H35 5.4044 1.3877 3.9238 H 1 <0> 0.0695 67 H36 7.6526 1.4889 5.0702 H 1 <0> 0.0671 68 H37 7.2860 -0.0396 4.2512 H 1 <0> 0.0823 69 H38 9.2344 -0.5367 2.0066 H 1 <0> 0.0778 70 H39 9.0620 1.0063 1.1392 H 1 <0> 0.0808 71 H40 10.9033 4.8085 3.6370 H 1 <0> 0.1047 72 H41 11.6927 4.3309 2.1149 H 1 <0> 0.1021 73 H42 9.9735 4.7919 2.1193 H 1 <0> 0.0939 74 H43 5.9947 3.2430 1.1927 H 1 <0> 0.0565 75 H44 7.6872 2.7072 1.3213 H 1 <0> 0.0659 76 H45 6.6549 2.0884 0.0098 H 1 <0> 0.0489 77 H46 2.0026 0.7667 -0.9383 H 1 <0> 0.0597 78 H47 3.6914 0.4285 -0.4891 H 1 <0> 0.0589 79 H48 2.5640 -0.9158 -0.7892 H 1 <0> 0.0573 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 54 1 31 12 55 1 32 13 14 1 33 13 56 1 34 13 57 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 37 1 40 17 18 1 41 17 58 1 42 17 59 1 43 18 19 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 62 1 53 23 63 1 54 24 25 2 55 24 64 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 36 1 60 27 28 1 61 27 65 1 62 27 66 1 63 28 29 1 64 28 67 1 65 28 68 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 33 34 2 73 33 35 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC01562193 22 23 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-2-(1H-indol-3-yl)acetic acid @ATOM 1 C1 1.1598 2.0864 0.0022 C.ar 1 <0> -0.1615 2 C2 2.3748 1.4149 -0.0138 C.ar 1 <0> -0.1021 3 C3 2.4165 0.0381 -0.0212 C.ar 1 <0> -0.1429 4 C4 1.2305 -0.6892 -0.0134 C.ar 1 <0> 0.0932 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0855 6 C6 -0.0169 1.3921 0.0097 C.ar 1 <0> -0.0417 7 C7 -1.0372 -1.0365 0.0064 C.2 1 <0> -0.1508 8 C8 -0.4109 -2.2237 -0.0060 C.2 1 <0> 0.0322 9 N1 0.9444 -2.0360 -0.0179 N.pl3 1 <0> -0.5984 10 H1 1.6052 -2.7461 -0.0285 H 1 <0> 0.4103 11 C9 -2.5268 -0.8088 0.0223 C.3 1 <0> 0.1287 12 H2 -2.7645 0.0815 -0.5599 H 1 <0> 0.1047 13 C10 -2.9907 -0.6185 1.4434 C.2 1 <0> 0.4461 14 O1 -3.7342 -1.4255 1.9494 O.co2 1 <0> -0.6342 15 O2 -3.1877 -1.9407 -0.5470 O.3 1 <0> -0.5542 16 H3 1.1446 3.1663 0.0081 H 1 <0> 0.1178 17 H4 3.2965 1.9776 -0.0199 H 1 <0> 0.1184 18 H5 3.3667 -0.4751 -0.0334 H 1 <0> 0.1130 19 H6 -0.9583 1.9213 0.0170 H 1 <0> 0.1254 20 H7 -0.9038 -3.1847 -0.0064 H 1 <0> 0.1659 21 H8 -3.0208 -2.7702 -0.0789 H 1 <0> 0.3685 22 O3 -2.5781 0.4475 2.1471 O.co2 1 <0> -0.7529 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 20 1 17 9 10 1 18 11 12 1 19 11 13 1 20 11 15 1 21 13 14 2 22 13 22 1 23 15 21 1 @MOLECULE ZINC27638941 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8121 3.4945 -0.4642 C.3 1 <0> -0.1513 2 C2 1.4984 2.0382 -0.1155 C.3 1 <0> -0.1141 3 C3 2.4726 1.5496 0.9583 C.3 1 <0> -0.0099 4 H1 3.4569 2.0177 0.9522 H 1 <0> 0.1230 5 C4 2.3828 0.0841 1.3889 C.3 1 <0> -0.0020 6 H2 1.6291 -0.5407 0.9097 H 1 <0> 0.1243 7 O1 1.9300 1.1567 2.2206 O.3 1 <0> -0.3549 8 C5 3.6808 -0.6244 1.7814 C.3 1 <0> -0.0891 9 C6 3.3968 -2.0795 2.0517 C.2 1 <0> -0.1648 10 C7 4.1021 -3.0068 1.4526 C.2 1 <0> -0.1386 11 C8 5.2984 -2.6235 0.6201 C.3 1 <0> -0.0845 12 C9 6.5041 -3.3976 1.0869 C.2 1 <0> -0.1612 13 C10 7.2221 -4.0742 0.2251 C.2 1 <0> -0.1420 14 C11 6.9417 -3.9511 -1.2505 C.3 1 <0> -0.0831 15 C12 8.2117 -3.5853 -1.9744 C.2 1 <0> -0.1647 16 C13 8.6166 -4.3051 -2.9913 C.2 1 <0> -0.1386 17 C14 7.7308 -5.3908 -3.5462 C.3 1 <0> -0.0834 18 C15 7.5626 -5.1921 -5.0306 C.2 1 <0> -0.1715 19 C16 7.8281 -6.1733 -5.8569 C.2 1 <0> -0.1326 20 C17 8.1459 -7.5452 -5.3204 C.3 1 <0> -0.0892 21 C18 7.2597 -8.5640 -5.9895 C.2 1 <0> -0.1773 22 C19 7.7919 -9.5779 -6.6259 C.2 1 <0> -0.1371 23 C20 9.2820 -9.6324 -6.8440 C.3 1 <0> -0.0823 24 C21 9.8504 -10.8840 -6.1723 C.3 1 <0> -0.1782 25 C22 11.3405 -10.9385 -6.3905 C.2 1 <0> 0.4879 26 O2 11.8964 -10.0579 -7.0244 O.co2 1 <0> -0.6992 27 O3 11.9902 -11.8632 -5.9330 O.co2 1 <0> -0.7081 28 H3 2.8328 3.5664 -0.8398 H 1 <0> 0.0587 29 H4 1.1181 3.8426 -1.2292 H 1 <0> 0.0604 30 H5 1.7090 4.1120 0.4281 H 1 <0> 0.0560 31 H6 0.4777 1.9663 0.2602 H 1 <0> 0.0729 32 H7 1.6015 1.4206 -1.0077 H 1 <0> 0.0817 33 H8 4.4013 -0.5398 0.9679 H 1 <0> 0.0954 34 H9 4.0903 -0.1613 2.6792 H 1 <0> 0.0810 35 H10 2.6119 -2.3579 2.7392 H 1 <0> 0.1117 36 H11 3.8262 -4.0459 1.5553 H 1 <0> 0.1128 37 H12 5.1015 -2.8543 -0.4269 H 1 <0> 0.0870 38 H13 5.4884 -1.5556 0.7271 H 1 <0> 0.0816 39 H14 6.7762 -3.3946 2.1321 H 1 <0> 0.1088 40 H15 8.0151 -4.7201 0.5720 H 1 <0> 0.1111 41 H16 6.5682 -4.9023 -1.6299 H 1 <0> 0.0857 42 H17 6.1936 -3.1755 -1.4147 H 1 <0> 0.0809 43 H18 8.7882 -2.7298 -1.6549 H 1 <0> 0.1077 44 H19 9.5851 -4.1205 -3.4321 H 1 <0> 0.1111 45 H20 8.1869 -6.3629 -3.3591 H 1 <0> 0.0872 46 H21 6.7557 -5.3475 -3.0610 H 1 <0> 0.0794 47 H22 7.2230 -4.2409 -5.4130 H 1 <0> 0.1055 48 H23 7.8193 -5.9990 -6.9227 H 1 <0> 0.1089 49 H24 9.1901 -7.7822 -5.5243 H 1 <0> 0.0964 50 H25 7.9726 -7.5637 -4.2444 H 1 <0> 0.0799 51 H26 6.1859 -8.4582 -5.9445 H 1 <0> 0.1010 52 H27 7.1627 -10.3747 -6.9941 H 1 <0> 0.1027 53 H28 9.4917 -9.6668 -7.9131 H 1 <0> 0.0698 54 H29 9.7453 -8.7457 -6.4113 H 1 <0> 0.0765 55 H30 9.6407 -10.8496 -5.1032 H 1 <0> 0.0555 56 H31 9.3872 -11.7707 -6.6051 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 33 1 16 8 34 1 17 9 10 2 18 9 35 1 19 10 11 1 20 10 36 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC03920719 75 78 0 0 0 SMALL USER_CHARGES 7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid @ATOM 1 C1 -0.0291 1.0885 0.0221 C.3 1 <0> -0.1495 2 C2 -0.7404 1.5920 1.2797 C.3 1 <0> -0.0367 3 C3 -0.0014 1.0867 2.5205 C.3 1 <0> -0.1498 4 C4 -0.7521 3.0989 1.2809 C.2 1 <0> 0.1023 5 C5 0.3559 3.8992 1.2751 C.2 1 <0> -0.2125 6 C6 -0.1353 5.2868 1.2756 C.2 1 <0> -0.0756 7 C7 -1.5139 5.1979 1.2908 C.2 1 <0> 0.0710 8 N1 -1.8559 3.8705 1.2937 N.pl3 1 <0> -0.4179 9 C8 -3.2298 3.3622 1.3087 C.3 1 <0> 0.0911 10 C9 -3.6921 3.1842 2.7563 C.3 1 <0> -0.1657 11 C10 -5.1269 2.6533 2.7719 C.3 1 <0> 0.1174 12 H1 -5.7663 3.3172 2.1900 H 1 <0> 0.1000 13 C11 -5.6329 2.5933 4.2145 C.3 1 <0> -0.1845 14 C12 -7.1065 2.1819 4.2215 C.3 1 <0> 0.1331 15 H2 -7.6767 2.8622 3.5890 H 1 <0> 0.0942 16 C13 -7.6461 2.2424 5.6519 C.3 1 <0> -0.1934 17 C14 -9.1258 1.9568 5.6431 C.2 1 <0> 0.4594 18 O1 -9.6908 1.7283 4.5998 O.co2 1 <0> -0.6235 19 O2 -7.2313 0.8491 3.7214 O.3 1 <0> -0.5292 20 O3 -5.1564 1.3433 2.2019 O.3 1 <0> -0.5411 21 C15 -2.4556 6.3354 1.3026 C.ar 1 <0> -0.0288 22 C16 -3.5671 6.3339 0.4570 C.ar 1 <0> -0.0847 23 C17 -4.4457 7.3967 0.4757 C.ar 1 <0> -0.1472 24 C18 -4.2216 8.4697 1.3238 C.ar 1 <0> 0.1052 25 C19 -3.1174 8.4790 2.1613 C.ar 1 <0> -0.1481 26 C20 -2.2349 7.4193 2.1550 C.ar 1 <0> -0.0610 27 F1 -5.0831 9.5103 1.3345 F 1 <0> -0.1371 28 C21 0.6797 6.5226 1.2673 C.ar 1 <0> -0.0074 29 C22 0.6319 7.3859 0.1724 C.ar 1 <0> -0.0979 30 C23 1.3903 8.5385 0.1729 C.ar 1 <0> -0.1174 31 C24 2.2049 8.8336 1.2515 C.ar 1 <0> -0.1206 32 C25 2.2607 7.9789 2.3380 C.ar 1 <0> -0.1185 33 C26 1.5031 6.8258 2.3520 C.ar 1 <0> -0.1080 34 C27 1.7604 3.4609 1.2674 C.2 1 <0> 0.6092 35 O4 2.3353 3.2799 0.2107 O.2 1 <0> -0.5115 36 N2 2.4100 3.2598 2.4310 N.am 1 <0> -0.6690 37 C28 3.7128 2.7511 2.4258 C.ar 1 <0> 0.1482 38 C29 4.1303 1.8966 3.4379 C.ar 1 <0> -0.1465 39 C30 5.4160 1.3922 3.4272 C.ar 1 <0> -0.1021 40 C31 6.2905 1.7455 2.4160 C.ar 1 <0> -0.1374 41 C32 5.8796 2.6003 1.4096 C.ar 1 <0> -0.1028 42 C33 4.5937 3.1040 1.4116 C.ar 1 <0> -0.1202 43 H3 -0.0207 -0.0015 0.0213 H 1 <0> 0.0627 44 H4 0.9956 1.4598 0.0110 H 1 <0> 0.0697 45 H5 -0.5556 1.4484 -0.8618 H 1 <0> 0.0573 46 H6 -1.7651 1.2207 1.2909 H 1 <0> 0.0851 47 H7 1.0234 1.4580 2.5093 H 1 <0> 0.0627 48 H8 -0.5081 1.4454 3.4164 H 1 <0> 0.0584 49 H9 0.0071 -0.0032 2.5196 H 1 <0> 0.0662 50 H10 -3.8851 4.0711 0.8026 H 1 <0> 0.0982 51 H11 -3.2675 2.4018 0.7946 H 1 <0> 0.1035 52 H12 -3.0369 2.4752 3.2623 H 1 <0> 0.0731 53 H13 -3.6544 4.1446 3.2704 H 1 <0> 0.0795 54 H14 -5.0490 1.8626 4.7742 H 1 <0> 0.0654 55 H15 -5.5274 3.5744 4.6777 H 1 <0> 0.0761 56 H16 -7.1362 1.4988 6.2644 H 1 <0> 0.0634 57 H17 -7.4703 3.2357 6.0648 H 1 <0> 0.0680 58 H18 -6.7482 0.1887 4.2368 H 1 <0> 0.3526 59 H19 -4.6084 0.6984 2.6698 H 1 <0> 0.3668 60 H20 -3.7405 5.5002 -0.2073 H 1 <0> 0.1329 61 H21 -5.3080 7.3946 -0.1745 H 1 <0> 0.1400 62 H22 -2.9475 9.3179 2.8199 H 1 <0> 0.1387 63 H23 -1.3746 7.4278 2.8079 H 1 <0> 0.1350 64 H24 -0.0002 7.1544 -0.6721 H 1 <0> 0.1198 65 H25 1.3511 9.2097 -0.6723 H 1 <0> 0.1213 66 H26 2.7995 9.7352 1.2455 H 1 <0> 0.1197 67 H27 2.8988 8.2146 3.1769 H 1 <0> 0.1211 68 H28 1.5472 6.1596 3.2008 H 1 <0> 0.1177 69 H29 1.9740 3.4680 3.2721 H 1 <0> 0.4106 70 H30 3.4492 1.6238 4.2304 H 1 <0> 0.1243 71 H31 5.7401 0.7247 4.2119 H 1 <0> 0.1244 72 H32 7.2966 1.3527 2.4119 H 1 <0> 0.1209 73 H33 6.5649 2.8740 0.6211 H 1 <0> 0.1234 74 H34 4.2735 3.7718 0.6255 H 1 <0> 0.1385 75 O5 -9.8161 1.9564 6.7942 O.co2 1 <0> -0.7819 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 2 4 1 7 2 46 1 8 3 47 1 9 3 48 1 10 3 49 1 11 4 8 1 12 4 5 2 13 5 6 1 14 5 34 1 15 6 7 2 16 6 28 1 17 7 8 1 18 7 21 1 19 8 9 1 20 9 10 1 21 9 50 1 22 9 51 1 23 10 11 1 24 10 52 1 25 10 53 1 26 11 12 1 27 11 13 1 28 11 20 1 29 13 14 1 30 13 54 1 31 13 55 1 32 14 15 1 33 14 16 1 34 14 19 1 35 16 17 1 36 16 56 1 37 16 57 1 38 17 18 2 39 17 75 1 40 19 58 1 41 20 59 1 42 21 26 ar 43 21 22 ar 44 22 23 ar 45 22 60 1 46 23 24 ar 47 23 61 1 48 24 25 ar 49 24 27 1 50 25 26 ar 51 25 62 1 52 26 63 1 53 28 33 ar 54 28 29 ar 55 29 30 ar 56 29 64 1 57 30 31 ar 58 30 65 1 59 31 32 ar 60 31 66 1 61 32 33 ar 62 32 67 1 63 33 68 1 64 34 35 2 65 34 36 am 66 36 37 1 67 36 69 1 68 37 42 ar 69 37 38 ar 70 38 39 ar 71 38 70 1 72 39 40 ar 73 39 71 1 74 40 41 ar 75 40 72 1 76 41 42 ar 77 41 73 1 78 42 74 1 @MOLECULE ZINC03830993 35 36 0 0 0 SMALL USER_CHARGES 2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid @ATOM 1 C1 4.1790 5.0962 1.1874 C.ar 1 <0> -0.0421 2 C2 4.7728 5.4341 -0.0147 C.ar 1 <0> -0.0945 3 C3 4.1570 5.1075 -1.2089 C.ar 1 <0> -0.0841 4 C4 2.9458 4.4421 -1.2039 C.ar 1 <0> -0.1089 5 C5 2.3476 4.1013 0.0012 C.ar 1 <0> 0.1443 6 C6 2.9655 4.4351 1.1984 C.ar 1 <0> -0.1061 7 I1 2.0624 3.9313 3.0204 I 1 <0> 0.0149 8 O1 1.1566 3.4470 0.0091 O.3 1 <0> -0.2372 9 C7 1.1751 2.0875 0.0020 C.ar 1 <0> 0.1199 10 C8 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.0686 11 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0944 12 C10 1.2128 -0.6813 -0.0132 C.ar 1 <0> 0.1488 13 C11 2.4047 0.0288 -0.0207 C.ar 1 <0> -0.0904 14 C12 2.3858 1.4105 -0.0131 C.ar 1 <0> -0.1280 15 I2 4.2331 -0.9937 -0.0429 I 1 <0> 0.0016 16 O2 1.2314 -2.0411 -0.0202 O.3 1 <0> -0.4709 17 I3 -1.7978 -1.0762 0.0141 I 1 <0> 0.0074 18 I4 2.0130 3.9490 -3.0138 I 1 <0> 0.0106 19 C13 6.0934 6.1601 -0.0234 C.3 1 <0> -0.0886 20 C14 5.8454 7.6698 -0.0138 C.3 1 <0> -0.0127 21 H1 5.2127 7.9287 0.8352 H 1 <0> 0.1415 22 C15 7.1618 8.3943 0.1014 C.2 1 <0> 0.4585 23 O3 7.6813 8.8636 -0.8834 O.co2 1 <0> -0.6106 24 H2 4.6620 5.3529 2.1186 H 1 <0> 0.1560 25 H3 4.6229 5.3729 -2.1464 H 1 <0> 0.1464 26 H4 -0.9592 1.9048 0.0169 H 1 <0> 0.1526 27 H5 3.3136 1.9632 -0.0190 H 1 <0> 0.1384 28 H6 1.2281 -2.4299 -0.9056 H 1 <0> 0.3972 29 H7 6.6675 5.8805 0.8599 H 1 <0> 0.1311 30 H8 6.6510 5.8892 -0.9200 H 1 <0> 0.1038 31 H9 4.9442 9.0460 -1.2516 H 1 <0> 0.4375 32 H10 5.7438 7.8346 -2.0634 H 1 <0> 0.4354 33 O4 7.7572 8.5183 1.2980 O.co2 1 <0> -0.6951 34 N1 5.1562 8.0497 -1.2596 N.4 1 <0> -0.6295 35 H11 4.2791 7.5211 -1.3348 H 1 <0> 0.4160 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 26 1 18 11 12 ar 19 11 17 1 20 12 13 ar 21 12 16 1 22 13 14 ar 23 13 15 1 24 14 27 1 25 16 28 1 26 19 20 1 27 19 29 1 28 19 30 1 29 20 21 1 30 20 22 1 31 20 34 1 32 22 23 2 33 22 33 1 34 31 34 1 35 32 34 1 36 34 35 1 @MOLECULE ZINC00155696 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.2879 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1744 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5308 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6983 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5202 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6605 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4312 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5483 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5118 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3033 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1207 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> -0.1942 13 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0848 14 H3 6.3002 0.7833 0.9749 H 1 <0> 0.0837 15 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0921 16 H4 5.9431 3.1028 -0.9322 H 1 <0> 0.0954 17 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3458 18 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.0846 19 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.5668 20 O5 6.6472 2.7789 1.4397 O.3 1 <0> -0.5562 21 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1759 22 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1819 23 H7 4.2680 2.6194 1.9952 H 1 <0> 0.1002 24 H8 4.1051 0.8618 1.6866 H 1 <0> 0.0969 25 H9 7.8078 1.3841 -1.0728 H 1 <0> 0.0684 26 H10 6.5681 0.1429 -1.3740 H 1 <0> 0.0606 27 H11 7.4272 1.0547 -3.4078 H 1 <0> 0.3850 28 H12 6.6849 2.6869 2.4016 H 1 <0> 0.3883 @BOND 1 1 8 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC18202555 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0055 1.3906 -0.0442 C.ar 1 <0> -0.0161 2 C2 1.1768 2.0946 -0.0400 C.ar 1 <0> -0.2049 3 C3 2.3926 1.4163 -0.0472 C.ar 1 <0> 0.2255 4 C4 2.4164 0.0244 -0.0587 C.ar 1 <0> -0.2048 5 C5 1.2375 -0.6853 -0.0634 C.ar 1 <0> -0.0369 6 C6 0.0150 -0.0072 -0.0557 C.ar 1 <0> -0.1656 7 C7 -1.2507 -0.7650 -0.0598 C.2 1 <0> 0.5573 8 O1 -2.3132 -0.1739 -0.0531 O.2 1 <0> -0.5616 9 N1 -1.2292 -2.1125 -0.0709 N.am 1 <0> -0.6801 10 C8 -2.4861 -2.8651 -0.0749 C.3 1 <0> 0.0735 11 H1 -3.2313 -2.3247 -0.6586 H 1 <0> 0.0769 12 C9 -2.2532 -4.2437 -0.6963 C.3 1 <0> -0.0798 13 C10 -1.8738 -4.0815 -2.1696 C.3 1 <0> -0.1777 14 C11 -1.6443 -5.4394 -2.7816 C.2 1 <0> 0.4911 15 O2 -1.7723 -6.4437 -2.1024 O.co2 1 <0> -0.6977 16 O3 -1.3306 -5.5336 -3.9560 O.co2 1 <0> -0.7208 17 C12 -2.9783 -3.0285 1.3401 C.2 1 <0> 0.4957 18 O4 -2.3385 -2.5598 2.2660 O.co2 1 <0> -0.6973 19 O5 -4.0163 -3.6295 1.5589 O.co2 1 <0> -0.7021 20 N2 3.5856 2.1306 -0.0434 N.pl3 1 <0> -0.7409 21 C13 4.8658 1.4184 -0.0509 C.3 1 <0> 0.1216 22 C14 6.0127 2.4310 -0.0447 C.3 1 <0> 0.0998 23 H2 6.0004 3.0071 -0.9700 H 1 <0> 0.1232 24 C15 7.3538 1.6952 0.0906 C.3 1 <0> 0.1228 25 N3 7.3754 1.0076 1.3897 N.pl3 1 <0> -0.7044 26 C16 6.9591 1.6913 2.5193 C.2 1 <0> 0.4650 27 C17 6.2061 2.8513 2.3879 C.2 1 <0> -0.1581 28 C18 5.7908 3.5268 3.5412 C.2 1 <0> 0.5576 29 O6 5.1273 4.5491 3.4613 O.2 1 <0> -0.5448 30 N4 6.1407 3.0228 4.7448 N.am 1 <0> -0.6483 31 H3 5.8628 3.4737 5.5574 H 1 <0> 0.4173 32 C19 6.8816 1.8838 4.8200 C.2 1 <0> 0.6554 33 N5 7.2753 1.2433 3.7395 N.2 1 <0> -0.5987 34 N6 7.2268 1.3910 6.0521 N.pl3 1 <0> -0.8175 35 N7 5.8705 3.3365 1.1068 N.am 1 <0> -0.5221 36 C20 5.4310 4.5997 0.9401 C.2 1 <0> 0.4800 37 O7 5.2254 5.0281 -0.1763 O.2 1 <0> -0.5562 38 H4 -0.9483 1.9173 -0.0341 H 1 <0> 0.1326 39 H5 1.1616 3.1745 -0.0314 H 1 <0> 0.1185 40 H6 3.3611 -0.4989 -0.0642 H 1 <0> 0.1187 41 H7 1.2566 -1.7651 -0.0730 H 1 <0> 0.1265 42 H8 -0.3816 -2.5841 -0.0762 H 1 <0> 0.3875 43 H9 -1.4456 -4.7492 -0.1667 H 1 <0> 0.0540 44 H10 -3.1650 -4.8359 -0.6189 H 1 <0> 0.0780 45 H11 -2.6813 -3.5760 -2.6992 H 1 <0> 0.0521 46 H12 -0.9620 -3.4893 -2.2469 H 1 <0> 0.0506 47 H13 3.5701 3.1005 -0.0357 H 1 <0> 0.3990 48 H14 4.9348 0.7858 0.8340 H 1 <0> 0.0638 49 H15 4.9321 0.7998 -0.9459 H 1 <0> 0.0727 50 H16 7.4551 0.9655 -0.7128 H 1 <0> 0.1087 51 H17 8.1730 2.4126 0.0412 H 1 <0> 0.0798 52 H18 7.6767 0.0879 1.4545 H 1 <0> 0.4149 53 H19 6.9431 1.8534 6.8562 H 1 <0> 0.4166 54 H20 7.7546 0.5800 6.1196 H 1 <0> 0.4300 55 H21 5.2618 5.2305 1.8002 H 1 <0> 0.1699 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 42 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 43 1 22 12 44 1 23 13 14 1 24 13 45 1 25 13 46 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 47 1 32 21 22 1 33 21 48 1 34 21 49 1 35 22 23 1 36 22 35 1 37 22 24 1 38 24 25 1 39 24 50 1 40 24 51 1 41 25 26 1 42 25 52 1 43 26 33 1 44 26 27 2 45 27 28 1 46 27 35 1 47 28 29 2 48 28 30 am 49 30 31 1 50 30 32 1 51 32 33 2 52 32 34 1 53 34 53 1 54 34 54 1 55 35 36 am 56 36 37 2 57 36 55 1 @MOLECULE ZINC03873830 43 46 0 0 0 SMALL USER_CHARGES methyl-(4-methylpiperazin-1-yl)-BLAH @ATOM 1 C1 3.0620 5.4785 5.0218 C.3 1 <0> -0.0756 2 C2 2.4373 5.2601 3.6679 C.2 1 <0> -0.1298 3 C3 3.0363 5.2593 2.4741 C.2 1 <0> -0.1178 4 C4 2.2422 5.0256 1.2729 C.2 1 <0> -0.2515 5 C5 2.8507 5.0203 0.0023 C.2 1 <0> 0.5016 6 N1 2.2733 4.8214 -1.2241 N.pl3 1 <0> -0.6608 7 C6 0.9220 4.5691 -1.5355 C.ar 1 <0> 0.1239 8 C7 0.7223 4.4219 -2.8922 C.ar 1 <0> -0.1500 9 C8 -0.5524 4.1676 -3.3813 C.ar 1 <0> -0.0950 10 C9 -1.6254 4.0663 -2.5179 C.ar 1 <0> -0.1203 11 C10 -1.4384 4.2076 -1.1528 C.ar 1 <0> -0.0593 12 C11 -0.1641 4.4620 -0.6547 C.ar 1 <0> 0.1050 13 N2 -0.1562 4.5784 0.7108 N.2 1 <0> -0.5059 14 C12 0.8557 4.8150 1.5165 C.2 1 <0> 0.2440 15 S1 0.7265 4.9426 3.2843 S.3 1 <0> 0.0290 16 N3 4.1963 5.2436 -0.0083 N.pl3 1 <0> -0.6841 17 C13 5.1477 4.1266 0.0934 C.3 1 <0> 0.1132 18 C14 6.1634 4.2525 -1.0533 C.3 1 <0> -0.0193 19 C15 5.7661 6.6370 -1.2483 C.3 1 <0> -0.0185 20 C16 4.7343 6.6083 -0.1158 C.3 1 <0> 0.1121 21 C17 7.8708 5.6940 -1.9857 C.3 1 <0> -0.0423 22 H1 2.2928 5.4147 5.7914 H 1 <0> 0.0782 23 H2 3.8188 4.7145 5.2003 H 1 <0> 0.0809 24 H3 3.5264 6.4641 5.0530 H 1 <0> 0.0809 25 H4 4.0999 5.4306 2.3986 H 1 <0> 0.1259 26 H5 2.8775 4.8585 -1.9821 H 1 <0> 0.4025 27 H6 1.5562 4.5047 -3.5735 H 1 <0> 0.1270 28 H7 -0.7063 4.0527 -4.4441 H 1 <0> 0.1337 29 H8 -2.6136 3.8730 -2.9083 H 1 <0> 0.1372 30 H9 -2.2780 4.1245 -0.4786 H 1 <0> 0.1464 31 H10 5.6652 4.1725 1.0516 H 1 <0> 0.0959 32 H11 4.6126 3.1809 0.0080 H 1 <0> 0.1207 33 H12 5.6580 4.1074 -2.0081 H 1 <0> 0.1313 34 H13 6.9402 3.4972 -0.9345 H 1 <0> 0.1422 35 H14 5.2663 6.4587 -2.2004 H 1 <0> 0.1312 36 H15 6.2545 7.6112 -1.2707 H 1 <0> 0.1426 37 H16 3.9256 7.3041 -0.3395 H 1 <0> 0.1207 38 H17 5.2098 6.8894 0.8239 H 1 <0> 0.0957 39 H18 8.3515 6.6672 -1.8858 H 1 <0> 0.1243 40 H19 8.6000 4.9071 -1.7927 H 1 <0> 0.1244 41 H20 7.4775 5.5851 -2.9964 H 1 <0> 0.1226 42 N4 6.7829 5.5941 -0.9908 N.4 1 <0> -0.3943 43 H21 7.1751 5.7362 -0.0526 H 1 <0> 0.4311 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 14 1 10 4 5 2 11 5 6 1 12 5 16 1 13 6 7 1 14 6 26 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 27 1 19 9 10 ar 20 9 28 1 21 10 11 ar 22 10 29 1 23 11 12 ar 24 11 30 1 25 12 13 1 26 13 14 2 27 14 15 1 28 16 20 1 29 16 17 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 34 18 34 1 35 18 42 1 36 19 20 1 37 19 35 1 38 19 36 1 39 19 42 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 42 43 1 @MOLECULE ZINC40165437 137 136 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4187 -0.2527 -1.8607 C.3 1 <0> -0.1543 2 C2 2.3038 -1.7761 -1.7776 C.3 1 <0> -0.1261 3 C3 0.8275 -2.1738 -1.7211 C.3 1 <0> -0.1213 4 C4 0.7126 -3.6972 -1.6381 C.3 1 <0> -0.1212 5 C5 -0.7638 -4.0950 -1.5816 C.3 1 <0> -0.1207 6 C6 -0.8787 -5.6184 -1.4985 C.3 1 <0> -0.1206 7 C7 -2.3550 -6.0162 -1.4420 C.3 1 <0> -0.1206 8 C8 -2.4699 -7.5396 -1.3590 C.3 1 <0> -0.1206 9 C9 -3.9463 -7.9373 -1.3025 C.3 1 <0> -0.1205 10 C10 -4.0612 -9.4607 -1.2194 C.3 1 <0> -0.1206 11 C11 -5.5375 -9.8585 -1.1629 C.3 1 <0> -0.1205 12 C12 -5.6524 -11.3819 -1.0799 C.3 1 <0> -0.1206 13 C13 -7.1287 -11.7796 -1.0234 C.3 1 <0> -0.1205 14 C14 -7.2437 -13.3031 -0.9403 C.3 1 <0> -0.1206 15 C15 -8.7200 -13.7008 -0.8838 C.3 1 <0> -0.1205 16 C16 -8.8349 -15.2242 -0.8008 C.3 1 <0> -0.1207 17 C17 -10.3112 -15.6220 -0.7443 C.3 1 <0> -0.1204 18 C18 -10.4262 -17.1454 -0.6612 C.3 1 <0> -0.1207 19 C19 -11.9025 -17.5431 -0.6047 C.3 1 <0> -0.1203 20 C20 -12.0174 -19.0666 -0.5217 C.3 1 <0> -0.1210 21 C21 -13.4937 -19.4643 -0.4652 C.3 1 <0> -0.1199 22 C22 -13.6086 -20.9877 -0.3821 C.3 1 <0> -0.1204 23 C23 -15.0850 -21.3855 -0.3256 C.3 1 <0> -0.1202 24 C24 -15.1999 -22.9089 -0.2426 C.3 1 <0> -0.1042 25 C25 -16.6762 -23.3066 -0.1861 C.3 1 <0> -0.1408 26 C26 -16.7894 -24.8071 -0.1043 C.2 1 <0> 0.5140 27 O1 -15.7879 -25.4911 -0.0923 O.2 1 <0> -0.5407 28 N1 -18.0036 -25.3891 -0.0444 N.am 1 <0> -0.7175 29 C27 -18.1136 -26.8478 0.0352 C.3 1 <0> 0.1161 30 H1 -17.3159 -27.3048 -0.5503 H 1 <0> 0.1003 31 C28 -17.9921 -27.2895 1.4950 C.3 1 <0> 0.0677 32 O2 -19.0959 -26.7742 2.2420 O.3 1 <0> -0.5687 33 C29 -19.4699 -27.2879 -0.5197 C.3 1 <0> 0.1073 34 H2 -20.2674 -26.8033 0.0435 H 1 <0> 0.1110 35 C30 -19.5715 -26.8896 -1.9934 C.3 1 <0> -0.1517 36 C31 -20.9723 -27.2170 -2.5147 C.3 1 <0> -0.1148 37 C32 -21.0739 -26.8187 -3.9884 C.3 1 <0> -0.1198 38 C33 -22.4747 -27.1460 -4.5097 C.3 1 <0> -0.1201 39 C34 -22.5764 -26.7478 -5.9835 C.3 1 <0> -0.1203 40 C35 -23.9771 -27.0751 -6.5048 C.3 1 <0> -0.1206 41 C36 -24.0788 -26.6768 -7.9785 C.3 1 <0> -0.1204 42 C37 -25.4795 -27.0042 -8.4998 C.3 1 <0> -0.1206 43 C38 -25.5812 -26.6059 -9.9735 C.3 1 <0> -0.1205 44 C39 -26.9819 -26.9332 -10.4948 C.3 1 <0> -0.1206 45 C40 -27.0836 -26.5350 -11.9686 C.3 1 <0> -0.1207 46 C41 -28.4843 -26.8623 -12.4898 C.3 1 <0> -0.1212 47 C42 -28.5860 -26.4640 -13.9636 C.3 1 <0> -0.1213 48 C43 -29.9867 -26.7913 -14.4849 C.3 1 <0> -0.1261 49 C44 -30.0884 -26.3931 -15.9586 C.3 1 <0> -0.1543 50 O3 -19.5960 -28.7063 -0.3998 O.3 1 <0> -0.5481 51 H3 3.4705 0.0307 -1.9009 H 1 <0> 0.0534 52 H4 1.9124 0.1015 -2.7587 H 1 <0> 0.0533 53 H5 1.9551 0.1951 -0.9817 H 1 <0> 0.0533 54 H6 2.7674 -2.2239 -2.6566 H 1 <0> 0.0602 55 H7 2.8101 -2.1302 -0.8796 H 1 <0> 0.0602 56 H8 0.3639 -1.7260 -0.8421 H 1 <0> 0.0605 57 H9 0.3212 -1.8197 -2.6191 H 1 <0> 0.0605 58 H10 1.1761 -4.1451 -2.5171 H 1 <0> 0.0605 59 H11 1.2189 -4.0514 -0.7401 H 1 <0> 0.0605 60 H12 -1.2273 -3.6472 -0.7026 H 1 <0> 0.0604 61 H13 -1.2701 -3.7409 -2.4796 H 1 <0> 0.0604 62 H14 -0.4151 -6.0662 -2.3775 H 1 <0> 0.0604 63 H15 -0.3724 -5.9725 -0.6005 H 1 <0> 0.0603 64 H16 -2.8186 -5.5683 -0.5630 H 1 <0> 0.0603 65 H17 -2.8613 -5.6620 -2.3400 H 1 <0> 0.0603 66 H18 -2.0064 -7.9874 -2.2380 H 1 <0> 0.0603 67 H19 -1.9636 -7.8937 -0.4610 H 1 <0> 0.0603 68 H20 -4.4098 -7.4895 -0.4235 H 1 <0> 0.0603 69 H21 -4.4526 -7.5832 -2.2005 H 1 <0> 0.0603 70 H22 -3.5976 -9.9086 -2.0984 H 1 <0> 0.0603 71 H23 -3.5549 -9.8149 -0.3214 H 1 <0> 0.0603 72 H24 -6.0011 -9.4107 -0.2839 H 1 <0> 0.0603 73 H25 -6.0438 -9.5044 -2.0609 H 1 <0> 0.0602 74 H26 -5.1888 -11.8297 -1.9589 H 1 <0> 0.0603 75 H27 -5.1461 -11.7360 -0.1819 H 1 <0> 0.0603 76 H28 -7.5923 -11.3318 -0.1444 H 1 <0> 0.0603 77 H29 -7.6350 -11.4255 -1.9214 H 1 <0> 0.0602 78 H30 -6.7801 -13.7509 -1.8193 H 1 <0> 0.0603 79 H31 -6.7374 -13.6572 -0.0423 H 1 <0> 0.0603 80 H32 -9.1836 -13.2530 -0.0048 H 1 <0> 0.0602 81 H33 -9.2263 -13.3467 -1.7818 H 1 <0> 0.0602 82 H34 -8.3713 -15.6720 -1.6798 H 1 <0> 0.0603 83 H35 -8.3286 -15.5784 0.0972 H 1 <0> 0.0603 84 H36 -10.7748 -15.1742 0.1347 H 1 <0> 0.0602 85 H37 -10.8175 -15.2678 -1.6423 H 1 <0> 0.0602 86 H38 -9.9626 -17.5932 -1.5402 H 1 <0> 0.0603 87 H39 -9.9199 -17.4995 0.2368 H 1 <0> 0.0603 88 H40 -12.3661 -17.0953 0.2743 H 1 <0> 0.0602 89 H41 -12.4088 -17.1890 -1.5027 H 1 <0> 0.0602 90 H42 -11.5538 -19.5144 -1.4007 H 1 <0> 0.0606 91 H43 -11.5111 -19.4207 0.3763 H 1 <0> 0.0606 92 H44 -13.9573 -19.0165 0.4138 H 1 <0> 0.0605 93 H45 -14.0000 -19.1102 -1.3632 H 1 <0> 0.0605 94 H46 -13.1451 -21.4355 -1.2611 H 1 <0> 0.0619 95 H47 -13.1023 -21.3418 0.5159 H 1 <0> 0.0618 96 H48 -15.5485 -20.9376 0.5534 H 1 <0> 0.0620 97 H49 -15.5913 -21.0313 -1.2236 H 1 <0> 0.0620 98 H50 -14.7363 -23.3567 -1.1216 H 1 <0> 0.0693 99 H51 -14.6936 -23.2630 0.6554 H 1 <0> 0.0690 100 H52 -17.1398 -22.8588 0.6929 H 1 <0> 0.0941 101 H53 -17.1825 -22.9525 -1.0841 H 1 <0> 0.0936 102 H54 -18.8046 -24.8421 -0.0540 H 1 <0> 0.4039 103 H55 -17.9952 -28.3783 1.5465 H 1 <0> 0.0593 104 H56 -17.0606 -26.9086 1.9135 H 1 <0> 0.0499 105 H57 -19.0840 -27.0155 3.1784 H 1 <0> 0.3812 106 H58 -19.3871 -25.8201 -2.0943 H 1 <0> 0.0715 107 H59 -18.8306 -27.4422 -2.5711 H 1 <0> 0.0654 108 H60 -21.1567 -28.2865 -2.4138 H 1 <0> 0.0692 109 H61 -21.7132 -26.6644 -1.9370 H 1 <0> 0.0612 110 H62 -20.8895 -25.7492 -4.0894 H 1 <0> 0.0591 111 H63 -20.3330 -27.3713 -4.5661 H 1 <0> 0.0596 112 H64 -22.6592 -28.2156 -4.4088 H 1 <0> 0.0612 113 H65 -23.2156 -26.5934 -3.9321 H 1 <0> 0.0607 114 H66 -22.3919 -25.6782 -6.0844 H 1 <0> 0.0599 115 H67 -21.8354 -27.3004 -6.5611 H 1 <0> 0.0600 116 H68 -24.1616 -28.1446 -6.4039 H 1 <0> 0.0605 117 H69 -24.7181 -26.5225 -5.9271 H 1 <0> 0.0604 118 H70 -23.8943 -25.6073 -8.0794 H 1 <0> 0.0601 119 H71 -23.3378 -27.2294 -8.5562 H 1 <0> 0.0602 120 H72 -25.6640 -28.0737 -8.3989 H 1 <0> 0.0604 121 H73 -26.2205 -26.4516 -7.9221 H 1 <0> 0.0604 122 H74 -25.3967 -25.5364 -10.0744 H 1 <0> 0.0602 123 H75 -24.8402 -27.1585 -10.5512 H 1 <0> 0.0603 124 H76 -27.1664 -28.0027 -10.3939 H 1 <0> 0.0604 125 H77 -27.7229 -26.3806 -9.9172 H 1 <0> 0.0604 126 H78 -26.8991 -25.4654 -12.0695 H 1 <0> 0.0603 127 H79 -26.3426 -27.0876 -12.5462 H 1 <0> 0.0604 128 H80 -28.6688 -27.9318 -12.3889 H 1 <0> 0.0605 129 H81 -29.2253 -26.3097 -11.9122 H 1 <0> 0.0605 130 H82 -28.4015 -25.3945 -14.0645 H 1 <0> 0.0605 131 H83 -27.8450 -27.0166 -14.5412 H 1 <0> 0.0605 132 H84 -30.1712 -27.8609 -14.3840 H 1 <0> 0.0603 133 H85 -30.7277 -26.2387 -13.9072 H 1 <0> 0.0603 134 H86 -29.3474 -26.9457 -16.5363 H 1 <0> 0.0533 135 H87 -31.0863 -26.6263 -16.3300 H 1 <0> 0.0535 136 H88 -29.9039 -25.3235 -16.0595 H 1 <0> 0.0533 137 H89 -18.8768 -29.2016 -0.8151 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 3 1 6 2 54 1 7 2 55 1 8 3 4 1 9 3 56 1 10 3 57 1 11 4 5 1 12 4 58 1 13 4 59 1 14 5 6 1 15 5 60 1 16 5 61 1 17 6 7 1 18 6 62 1 19 6 63 1 20 7 8 1 21 7 64 1 22 7 65 1 23 8 9 1 24 8 66 1 25 8 67 1 26 9 10 1 27 9 68 1 28 9 69 1 29 10 11 1 30 10 70 1 31 10 71 1 32 11 12 1 33 11 72 1 34 11 73 1 35 12 13 1 36 12 74 1 37 12 75 1 38 13 14 1 39 13 76 1 40 13 77 1 41 14 15 1 42 14 78 1 43 14 79 1 44 15 16 1 45 15 80 1 46 15 81 1 47 16 17 1 48 16 82 1 49 16 83 1 50 17 18 1 51 17 84 1 52 17 85 1 53 18 19 1 54 18 86 1 55 18 87 1 56 19 20 1 57 19 88 1 58 19 89 1 59 20 21 1 60 20 90 1 61 20 91 1 62 21 22 1 63 21 92 1 64 21 93 1 65 22 23 1 66 22 94 1 67 22 95 1 68 23 24 1 69 23 96 1 70 23 97 1 71 24 25 1 72 24 98 1 73 24 99 1 74 25 26 1 75 25 100 1 76 25 101 1 77 26 27 2 78 26 28 am 79 28 29 1 80 28 102 1 81 29 30 1 82 29 31 1 83 29 33 1 84 31 32 1 85 31 103 1 86 31 104 1 87 32 105 1 88 33 34 1 89 33 35 1 90 33 50 1 91 35 36 1 92 35 106 1 93 35 107 1 94 36 37 1 95 36 108 1 96 36 109 1 97 37 38 1 98 37 110 1 99 37 111 1 100 38 39 1 101 38 112 1 102 38 113 1 103 39 40 1 104 39 114 1 105 39 115 1 106 40 41 1 107 40 116 1 108 40 117 1 109 41 42 1 110 41 118 1 111 41 119 1 112 42 43 1 113 42 120 1 114 42 121 1 115 43 44 1 116 43 122 1 117 43 123 1 118 44 45 1 119 44 124 1 120 44 125 1 121 45 46 1 122 45 126 1 123 45 127 1 124 46 47 1 125 46 128 1 126 46 129 1 127 47 48 1 128 47 130 1 129 47 131 1 130 48 49 1 131 48 132 1 132 48 133 1 133 49 134 1 134 49 135 1 135 49 136 1 136 50 137 1 @MOLECULE ZINC07997952 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5694 1.2544 0.1112 C.3 1 <0> -0.1839 2 C2 0.0003 -0.1578 -0.0372 C.3 1 <0> 0.2310 3 C3 0.6117 -0.5927 1.2698 C.ar 1 <0> -0.0758 4 C4 -0.1888 -0.7673 2.3832 C.ar 1 <0> -0.1060 5 C5 0.3720 -1.1662 3.5820 C.ar 1 <0> -0.1135 6 C6 1.7332 -1.3910 3.6674 C.ar 1 <0> -0.1096 7 C7 2.5337 -1.2172 2.5538 C.ar 1 <0> -0.1195 8 C8 1.9722 -0.8225 1.3539 C.ar 1 <0> -0.0925 9 C9 -1.1060 -1.1087 -0.4152 C.ar 1 <0> 0.0874 10 C10 -2.4060 -0.6462 -0.4972 C.ar 1 <0> -0.1644 11 C11 -3.4164 -1.5291 -0.8458 C.ar 1 <0> -0.0695 12 C12 -3.0799 -2.8501 -1.1000 C.ar 1 <0> -0.1592 13 C13 -1.7581 -3.2398 -0.9982 C.ar 1 <0> 0.0949 14 N1 -0.8220 -2.3710 -0.6692 N.ar 1 <0> -0.4640 15 O1 1.0018 -0.1628 -1.0565 O.3 1 <0> -0.3678 16 C14 0.5234 0.2344 -2.3432 C.3 1 <0> 0.0221 17 C15 1.6611 0.1393 -3.3619 C.3 1 <0> -0.0006 18 N2 2.0660 -1.2645 -3.5141 N.4 1 <0> -0.3863 19 C16 0.9579 -2.0334 -4.0962 C.3 1 <0> -0.0499 20 C17 3.2352 -1.3436 -4.3999 C.3 1 <0> -0.0469 21 H1 0.2308 1.9421 0.3846 H 1 <0> 0.0835 22 H2 -1.0116 1.5689 -0.8341 H 1 <0> 0.0694 23 H3 -1.3333 1.2581 0.8887 H 1 <0> 0.0840 24 H4 -1.2524 -0.5917 2.3164 H 1 <0> 0.1176 25 H5 -0.2534 -1.3020 4.4520 H 1 <0> 0.1272 26 H6 2.1715 -1.7019 4.6042 H 1 <0> 0.1267 27 H7 3.5972 -1.3925 2.6206 H 1 <0> 0.1256 28 H8 2.5970 -0.6903 0.4829 H 1 <0> 0.1247 29 H9 -2.6319 0.3898 -0.2919 H 1 <0> 0.1429 30 H10 -4.4413 -1.1960 -0.9173 H 1 <0> 0.1419 31 H11 -3.8413 -3.5654 -1.3738 H 1 <0> 0.1415 32 H12 -1.4878 -4.2669 -1.1946 H 1 <0> 0.1608 33 H13 -0.2917 -0.4226 -2.6465 H 1 <0> 0.0727 34 H14 0.1633 1.2620 -2.2956 H 1 <0> 0.1009 35 H15 1.3215 0.5258 -4.3228 H 1 <0> 0.1424 36 H16 2.5106 0.7268 -3.0136 H 1 <0> 0.1409 37 H17 1.2583 -3.0751 -4.2092 H 1 <0> 0.1259 38 H18 0.0903 -1.9747 -3.4390 H 1 <0> 0.1179 39 H19 0.7028 -1.6209 -5.0724 H 1 <0> 0.1214 40 H20 4.0575 -0.7731 -3.9680 H 1 <0> 0.1242 41 H21 3.5357 -2.3852 -4.5129 H 1 <0> 0.1246 42 H22 2.9801 -0.9311 -5.3760 H 1 <0> 0.1215 43 H23 2.3021 -1.6464 -2.6105 H 1 <0> 0.4359 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 24 1 12 5 6 ar 13 5 25 1 14 6 7 ar 15 6 26 1 16 7 8 ar 17 7 27 1 18 8 28 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 29 1 23 11 12 ar 24 11 30 1 25 12 13 ar 26 12 31 1 27 13 14 ar 28 13 32 1 29 15 16 1 30 16 17 1 31 16 33 1 32 16 34 1 33 17 18 1 34 17 35 1 35 17 36 1 36 18 19 1 37 18 20 1 38 18 43 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE ZINC03830220 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1545 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0932 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1475 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1137 5 C5 -2.1352 -0.1312 -1.2857 C.3 1 <0> 0.0721 6 O1 -3.4759 -0.6258 -1.2755 O.3 1 <0> -0.3073 7 N1 -4.2166 -0.3060 -2.4392 N.2 1 <0> -0.2879 8 O2 -5.3727 -0.6742 -2.5455 O.2 1 <0> 0.3336 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0607 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0528 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0587 12 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0731 13 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0579 14 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0575 15 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0602 16 H8 -1.4190 -1.6203 0.0965 H 1 <0> 0.0761 17 H9 -1.9701 -0.1109 0.8621 H 1 <0> 0.0765 18 H10 -2.1495 0.9555 -1.3693 H 1 <0> 0.0643 19 H11 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0607 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 7 8 2 @MOLECULE ZINC13533446 13 13 0 0 0 SMALL USER_CHARGES (2Z)-2-(5-oxo-2-furylidene)acetic acid @ATOM 1 C1 -1.2947 -2.1619 -0.0031 C.2 1 <0> -0.0655 2 C2 -2.6173 -2.4379 0.0143 C.2 1 <0> -0.2546 3 C3 -3.3223 -1.1505 0.0273 C.2 1 <0> 0.4831 4 O1 -4.5285 -1.0010 0.0393 O.2 1 <0> -0.4619 5 O2 -2.4063 -0.1626 0.0237 O.3 1 <0> -0.2261 6 C4 -1.1650 -0.6992 0.0094 C.2 1 <0> 0.0145 7 C5 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0893 8 C6 -0.0178 1.4616 0.0101 C.2 1 <0> 0.4657 9 O3 -1.0787 2.0551 0.0183 O.co2 1 <0> -0.6037 10 H1 -0.4877 -2.8795 -0.0202 H 1 <0> 0.1718 11 H2 -3.0696 -3.4186 0.0136 H 1 <0> 0.1705 12 H3 0.9446 -0.5313 -0.0098 H 1 <0> 0.1482 13 O4 1.1410 2.1518 0.0027 O.co2 1 <0> -0.7527 @BOND 1 1 6 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 7 2 10 7 8 1 11 7 12 1 12 8 9 2 13 8 13 1 @MOLECULE ZINC12494196 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2269 1.4922 0.1478 C.3 1 <0> -0.1546 2 C2 0.0030 -0.0133 0.0008 C.3 1 <0> -0.0846 3 H1 0.5244 -0.2114 -0.9357 H 1 <0> 0.0757 4 C3 -1.3449 -0.7371 -0.0028 C.3 1 <0> -0.1171 5 C4 -2.1411 -0.3262 -1.2431 C.3 1 <0> -0.1215 6 C5 -3.4890 -1.0501 -1.2467 C.3 1 <0> -0.1149 7 C6 -4.2852 -0.6392 -2.4869 C.3 1 <0> -0.0982 8 C7 -3.5605 -1.1269 -3.7430 C.3 1 <0> -0.1494 9 C8 -5.6803 -1.2646 -2.4277 C.3 1 <0> -0.1484 10 C9 0.8491 -0.5168 1.1719 C.3 1 <0> -0.0719 11 H2 0.3741 -0.2591 2.1185 H 1 <0> 0.0680 12 C10 1.0474 -2.0497 1.0707 C.3 1 <0> -0.1195 13 C11 2.5812 -2.2916 1.0356 C.3 1 <0> -0.1167 14 C12 3.1416 -1.0381 1.7165 C.3 1 <0> -0.0818 15 H3 2.9923 -1.0938 2.7948 H 1 <0> 0.0715 16 C13 2.2518 0.0789 1.1050 C.3 1 <0> -0.0556 17 C14 2.4903 1.3367 1.9187 C.3 1 <0> -0.1051 18 C15 3.9559 1.7445 1.7025 C.3 1 <0> -0.1197 19 C16 4.9183 0.6280 2.0981 C.3 1 <0> -0.0670 20 H4 4.8312 0.4637 3.1721 H 1 <0> 0.0639 21 C17 4.5892 -0.7065 1.4016 C.3 1 <0> -0.0694 22 H5 4.7272 -0.6058 0.3251 H 1 <0> 0.0809 23 C18 5.5008 -1.7986 1.9721 C.3 1 <0> -0.0786 24 C19 6.9334 -1.3818 1.8083 C.2 1 <0> -0.1610 25 C20 7.3063 -0.1373 1.7443 C.2 1 <0> -0.0977 26 C21 6.3460 1.0491 1.7925 C.3 1 <0> -0.0143 27 C22 6.8385 2.0391 2.8521 C.3 1 <0> -0.1064 28 C23 8.2812 2.4412 2.5396 C.3 1 <0> -0.1151 29 C24 9.1876 1.2114 2.6164 C.3 1 <0> 0.1129 30 H6 9.0897 0.7486 3.5984 H 1 <0> 0.0899 31 C25 8.7876 0.1629 1.5864 C.3 1 <0> -0.1167 32 O1 10.5452 1.6066 2.4091 O.3 1 <0> -0.7755 33 S1 11.5534 0.8082 3.2231 S.o2 1 <0> 2.7706 34 O2 12.8066 1.5458 3.1841 O.2 1 <0> -1.0730 35 O3 11.0227 0.7097 4.5739 O.2 1 <0> -1.0970 36 O4 11.6705 -0.4957 2.5889 O.3 1 <0> -1.0909 37 C26 6.3521 1.7742 0.4452 C.3 1 <0> -0.1477 38 C27 2.6463 0.3157 -0.3541 C.3 1 <0> -0.1507 39 H7 0.7343 2.0015 0.2168 H 1 <0> 0.0645 40 H8 -0.7730 1.8627 -0.7196 H 1 <0> 0.0509 41 H9 -0.8058 1.6848 1.0511 H 1 <0> 0.0503 42 H10 -1.1788 -1.8143 -0.0181 H 1 <0> 0.0629 43 H11 -1.9040 -0.4684 0.8934 H 1 <0> 0.0574 44 H12 -2.3072 0.7509 -1.2278 H 1 <0> 0.0615 45 H13 -1.5820 -0.5950 -2.1393 H 1 <0> 0.0619 46 H14 -3.3230 -2.1272 -1.2620 H 1 <0> 0.0598 47 H15 -4.0482 -0.7813 -0.3504 H 1 <0> 0.0591 48 H16 -4.3749 0.4467 -2.5178 H 1 <0> 0.0673 49 H17 -3.4708 -2.2128 -3.7121 H 1 <0> 0.0530 50 H18 -4.1277 -0.8342 -4.6265 H 1 <0> 0.0510 51 H19 -2.5666 -0.6813 -3.7851 H 1 <0> 0.0573 52 H20 -6.1966 -0.9171 -1.5329 H 1 <0> 0.0528 53 H21 -6.2475 -0.9719 -3.3112 H 1 <0> 0.0524 54 H22 -5.5906 -2.3505 -2.3968 H 1 <0> 0.0533 55 H23 0.6110 -2.5416 1.9400 H 1 <0> 0.0586 56 H24 0.5882 -2.4269 0.1570 H 1 <0> 0.0640 57 H25 2.8436 -3.1867 1.5995 H 1 <0> 0.0617 58 H26 2.9369 -2.3638 0.0078 H 1 <0> 0.0659 59 H27 1.8289 2.1321 1.5754 H 1 <0> 0.0648 60 H28 2.3129 1.1349 2.9751 H 1 <0> 0.0598 61 H29 4.1058 1.9866 0.6504 H 1 <0> 0.0741 62 H30 4.1710 2.6283 2.3031 H 1 <0> 0.0603 63 H31 5.2814 -1.9398 3.0304 H 1 <0> 0.0706 64 H32 5.3297 -2.7322 1.4363 H 1 <0> 0.0679 65 H33 7.6891 -2.1503 1.7408 H 1 <0> 0.1085 66 H34 6.2041 2.9255 2.8442 H 1 <0> 0.0715 67 H35 6.7964 1.5703 3.8352 H 1 <0> 0.0669 68 H36 8.3302 2.8658 1.5369 H 1 <0> 0.0761 69 H37 8.6156 3.1839 3.2639 H 1 <0> 0.0739 70 H38 9.3630 -0.7551 1.7058 H 1 <0> 0.0957 71 H39 8.9730 0.5874 0.5997 H 1 <0> 0.0790 72 H40 5.7068 2.6508 0.5014 H 1 <0> 0.0625 73 H41 7.3686 2.0861 0.2050 H 1 <0> 0.0608 74 H42 5.9854 1.1021 -0.3307 H 1 <0> 0.0530 75 H43 2.0132 1.0942 -0.7799 H 1 <0> 0.0573 76 H44 3.6893 0.6288 -0.4024 H 1 <0> 0.0644 77 H45 2.5175 -0.6071 -0.9197 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 48 1 20 8 49 1 21 8 50 1 22 8 51 1 23 9 52 1 24 9 53 1 25 9 54 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 55 1 31 12 56 1 32 13 14 1 33 13 57 1 34 13 58 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 38 1 40 17 18 1 41 17 59 1 42 17 60 1 43 18 19 1 44 18 61 1 45 18 62 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 63 1 53 23 64 1 54 24 25 2 55 24 65 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 37 1 60 27 28 1 61 27 66 1 62 27 67 1 63 28 29 1 64 28 68 1 65 28 69 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 70 1 70 31 71 1 71 32 33 1 72 33 34 2 73 33 35 2 74 33 36 1 75 37 72 1 76 37 73 1 77 37 74 1 78 38 75 1 79 38 76 1 80 38 77 1 @MOLECULE ZINC05360219 31 30 0 0 0 SMALL USER_CHARGES 2-(3-methylbutanoylamino)pentanedioic acid @ATOM 1 C1 6.0168 1.1214 -1.6504 C.3 1 <0> -0.1437 2 C2 4.6117 0.5268 -1.5361 C.3 1 <0> -0.0801 3 C3 4.6919 -0.8462 -0.8656 C.3 1 <0> -0.1512 4 C4 3.7322 1.4544 -0.6953 C.3 1 <0> -0.1355 5 C5 2.3184 0.9327 -0.6846 C.2 1 <0> 0.5121 6 O1 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5547 7 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.6936 8 H1 1.5832 2.4038 0.4817 H 1 <0> 0.3913 9 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1003 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0836 11 C7 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0861 12 C8 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1520 13 C9 -0.7691 1.4573 3.7432 C.2 1 <0> 0.4610 14 O2 -1.7075 2.2124 3.6477 O.co2 1 <0> -0.6387 15 C10 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4647 16 O3 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6418 17 H3 6.4484 1.2277 -0.6551 H 1 <0> 0.0514 18 H4 6.6434 0.4605 -2.2494 H 1 <0> 0.0506 19 H5 5.9597 2.0995 -2.1280 H 1 <0> 0.0516 20 H6 4.1801 0.4204 -2.5314 H 1 <0> 0.0766 21 H7 3.6908 -1.2698 -0.7842 H 1 <0> 0.0794 22 H8 5.3184 -1.5070 -1.4646 H 1 <0> 0.0436 23 H9 5.1234 -0.7398 0.1296 H 1 <0> 0.0442 24 H10 3.7466 2.4563 -1.1244 H 1 <0> 0.0869 25 H11 4.1138 1.4906 0.3251 H 1 <0> 0.0850 26 H12 -0.6662 2.6662 1.3180 H 1 <0> 0.0566 27 H13 -1.7755 1.2768 1.2315 H 1 <0> 0.0829 28 H14 -0.1264 -0.1157 2.4522 H 1 <0> 0.0599 29 H15 0.9829 1.2737 2.5386 H 1 <0> 0.0577 30 O4 -0.3549 1.0513 4.9537 O.co2 1 <0> -0.7914 31 O5 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7709 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 2 15 5 7 am 16 7 8 1 17 7 9 1 18 9 10 1 19 9 11 1 20 9 15 1 21 11 12 1 22 11 26 1 23 11 27 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 2 28 13 30 1 29 15 16 2 30 15 31 1 @MOLECULE ZINC03870166 15 14 0 0 0 SMALL USER_CHARGES 2-aminoethoxyphosphonic acid @ATOM 1 C1 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0014 2 C2 -2.2069 0.9381 -1.0756 C.3 1 <0> 0.0862 3 O1 -2.8791 1.3995 0.0980 O.3 1 <0> -0.7620 4 P1 -4.3881 0.9773 0.4674 P.3 1 <0> 2.1073 5 O2 -4.4944 -0.4986 0.4967 O.2 1 <0> -1.1513 6 H1 -0.8526 2.6132 -1.0504 H 1 <0> 0.1296 7 H2 -0.3144 1.2475 -2.0571 H 1 <0> 0.1289 8 H3 -2.7606 1.2547 -1.9596 H 1 <0> 0.0824 9 H4 -2.1462 -0.1501 -1.0554 H 1 <0> 0.0609 10 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4312 11 H6 0.9253 1.3792 0.0006 H 1 <0> 0.4221 12 O3 -4.7731 1.5719 1.9133 O.3 1 <0> -1.1611 13 O4 -5.3967 1.5661 -0.6408 O.3 1 <0> -1.1833 14 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6402 15 H7 -0.4761 1.3157 0.8986 H 1 <0> 0.4508 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 14 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 4 5 2 10 4 12 1 11 4 13 1 12 10 14 1 13 11 14 1 14 14 15 1 @MOLECULE ZINC03830180 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3461 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5988 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5018 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0982 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2993 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5544 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4465 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3071 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4808 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3033 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1176 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0348 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0848 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0459 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0853 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0867 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.0972 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3358 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1487 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7566 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.1293 22 O3 3.8113 -8.3399 -1.1773 O.2 1 <0> -1.1866 23 O4 1.6452 -9.6928 -1.3295 O.3 1 <0> -1.1885 24 O5 2.5396 -8.4736 -3.3932 O.3 1 <0> -1.1676 25 O6 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5206 26 O7 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5318 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8235 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1990 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2266 30 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0569 31 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0542 32 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3662 33 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3756 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4052 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4182 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 32 1 35 26 33 1 36 27 34 1 37 27 35 1 @MOLECULE ZINC03830179 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3636 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5921 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5081 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1108 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3154 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5467 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4736 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2610 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4617 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3184 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1255 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0777 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0940 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0454 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0952 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0545 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1075 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3488 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.0648 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.5629 21 O3 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5353 22 O4 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5197 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8180 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2053 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2227 26 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0649 27 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0604 28 H9 0.7376 -7.5872 2.2772 H 1 <0> 0.3853 29 H10 -1.8167 -6.0554 -0.7271 H 1 <0> 0.3834 30 H11 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3871 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4107 32 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4187 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 26 1 29 19 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC04521773 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1221 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1193 3 C3 0.0218 -0.6651 1.1328 C.2 1 <0> -0.1972 4 C4 -0.0002 -0.7505 -1.3071 C.3 1 <0> -0.0541 5 H1 0.0162 -1.8236 -1.1170 H 1 <0> 0.0764 6 C5 1.2326 -0.3535 -2.1291 C.3 1 <0> -0.1082 7 C6 1.2998 -1.2524 -3.3657 C.3 1 <0> -0.0795 8 C7 -0.0314 -1.2792 -4.0581 C.2 1 <0> -0.1457 9 C8 -1.1423 -0.9057 -3.5087 C.2 1 <0> -0.1316 10 C9 -1.2556 -0.3883 -2.1036 C.3 1 <0> -0.0849 11 C10 -0.0775 -1.7711 -5.4818 C.3 1 <0> 0.1090 12 O1 -1.4232 -1.7204 -5.9600 O.3 1 <0> -0.5719 13 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0671 14 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0645 15 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0629 16 H5 0.0364 -1.7450 1.1269 H 1 <0> 0.0962 17 H6 0.0234 -0.1302 2.0711 H 1 <0> 0.0975 18 H7 1.1472 0.6884 -2.4377 H 1 <0> 0.0670 19 H8 2.1323 -0.4885 -1.5288 H 1 <0> 0.0683 20 H9 2.0557 -0.8686 -4.0508 H 1 <0> 0.0721 21 H10 1.5699 -2.2640 -3.0628 H 1 <0> 0.0729 22 H11 -2.0458 -0.9736 -4.0965 H 1 <0> 0.1200 23 H12 -2.1286 -0.8286 -1.6219 H 1 <0> 0.0730 24 H13 -1.3675 0.6956 -2.1285 H 1 <0> 0.0775 25 H14 0.5538 -1.1382 -6.1056 H 1 <0> 0.0542 26 H15 0.2843 -2.7985 -5.5232 H 1 <0> 0.0540 27 H16 -1.5281 -2.0233 -6.8723 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 3 16 1 8 3 17 1 9 4 5 1 10 4 10 1 11 4 6 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 2 19 8 11 1 20 9 10 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 @MOLECULE ZINC03870173 55 58 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 1.2944 1.9640 -0.0972 C.3 1 <0> -0.1986 2 C2 -0.0040 1.2009 -0.0445 C.2 1 <0> 0.3570 3 O1 0.0058 -0.0065 -0.0224 O.2 1 <0> -0.4443 4 C3 -1.3088 1.9409 -0.0257 C.3 1 <0> -0.1343 5 H1 -1.2379 2.7562 -0.6004 H 1 <0> 0.0892 6 C4 -1.6889 2.3076 1.4338 C.3 1 <0> -0.1071 7 C5 -2.7792 1.2945 1.8735 C.3 1 <0> -0.1196 8 C6 -2.7431 0.2222 0.7737 C.3 1 <0> -0.0783 9 H2 -1.8583 -0.4206 0.9666 H 1 <0> 0.0846 10 C7 -2.4861 1.0632 -0.4917 C.3 1 <0> -0.0341 11 C8 -2.2465 0.2079 -1.7054 C.3 1 <0> -0.1036 12 C9 -3.0247 -1.1164 -1.6089 C.3 1 <0> -0.1046 13 C10 -4.3026 -0.9259 -0.8037 C.3 1 <0> -0.0703 14 H3 -4.8613 -0.0760 -1.2003 H 1 <0> 0.0756 15 C11 -3.9391 -0.6706 0.6658 C.3 1 <0> -0.0669 16 H4 -3.6818 -1.6505 1.1193 H 1 <0> 0.0646 17 C12 -5.1946 -0.1574 1.3688 C.3 1 <0> -0.0775 18 C13 -6.2569 -1.2151 1.2002 C.2 1 <0> -0.1638 19 C14 -6.2544 -2.0849 0.2388 C.2 1 <0> -0.0995 20 C15 -5.2344 -2.1251 -0.8756 C.3 1 <0> -0.0116 21 C16 -4.4900 -3.4519 -0.8035 C.3 1 <0> -0.1013 22 C17 -5.1450 -4.3662 0.2316 C.3 1 <0> -0.1086 23 C18 -6.6475 -4.5017 0.0096 C.3 1 <0> 0.1122 24 H5 -7.0532 -5.2084 0.7409 H 1 <0> 0.0503 25 C19 -7.3415 -3.1452 0.1905 C.3 1 <0> -0.1209 26 O2 -6.9015 -5.0043 -1.3035 O.3 1 <0> -0.5625 27 C20 -5.9807 -2.0553 -2.2124 C.3 1 <0> -0.1430 28 C21 -3.6478 2.0364 -0.7638 C.3 1 <0> -0.1500 29 H6 2.0593 1.3200 -0.1080 H 1 <0> 0.0722 30 H7 1.3206 2.5745 -0.9998 H 1 <0> 0.0909 31 H8 1.3735 2.6075 0.7791 H 1 <0> 0.0912 32 H9 -0.8137 2.2185 2.0767 H 1 <0> 0.0648 33 H10 -2.0802 3.3233 1.4724 H 1 <0> 0.0756 34 H11 -2.5172 0.8522 2.8384 H 1 <0> 0.0634 35 H12 -3.7547 1.7697 1.9346 H 1 <0> 0.0738 36 H13 -1.1897 -0.0175 -1.8573 H 1 <0> 0.0659 37 H14 -2.5905 0.7488 -2.6030 H 1 <0> 0.0538 38 H15 -2.3912 -1.8625 -1.1201 H 1 <0> 0.0640 39 H16 -3.2621 -1.4665 -2.6145 H 1 <0> 0.0610 40 H17 -4.9957 -0.0155 2.4299 H 1 <0> 0.0702 41 H18 -5.5345 0.7713 0.9223 H 1 <0> 0.0739 42 H19 -7.0588 -1.2463 1.9202 H 1 <0> 0.1003 43 H20 -3.4530 -3.2763 -0.5131 H 1 <0> 0.0663 44 H21 -4.5093 -3.9358 -1.7802 H 1 <0> 0.0699 45 H22 -4.9614 -3.9671 1.2297 H 1 <0> 0.0735 46 H23 -4.6865 -5.3565 0.1641 H 1 <0> 0.0637 47 H24 -7.8963 -3.1419 1.1339 H 1 <0> 0.0698 48 H25 -8.0295 -2.9562 -0.6305 H 1 <0> 0.0816 49 H26 -7.8390 -5.1387 -1.4987 H 1 <0> 0.3752 50 H27 -6.5521 -1.1284 -2.2615 H 1 <0> 0.0469 51 H28 -5.2621 -2.0830 -3.0315 H 1 <0> 0.0541 52 H29 -6.6586 -2.9048 -2.2949 H 1 <0> 0.0684 53 H30 -3.3140 2.8193 -1.4449 H 1 <0> 0.0530 54 H31 -4.4789 1.4934 -1.2137 H 1 <0> 0.0630 55 H32 -3.9728 2.4856 0.1747 H 1 <0> 0.0609 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 2 36 18 42 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 27 1 41 21 22 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 24 1 48 23 25 1 49 23 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC00330133 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3742 0.0096 C.ar 1 <0> -0.1402 2 C2 1.1704 2.0869 0.0021 C.ar 1 <0> -0.1205 3 C3 2.3836 1.4235 -0.0135 C.ar 1 <0> -0.1361 4 C4 2.4190 0.0426 -0.0213 C.ar 1 <0> -0.0058 5 C5 1.2237 -0.6833 -0.0133 C.ar 1 <0> -0.1310 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0764 7 C7 1.2519 -2.1574 -0.0220 C.2 1 <0> 0.5157 8 O1 0.2046 -2.7891 -0.0150 O.co2 1 <0> -0.6896 9 O2 2.3225 -2.7485 -0.0363 O.co2 1 <0> -0.6608 10 Cl1 3.9426 -0.7892 -0.0415 Cl 1 <0> -0.0498 11 H1 -0.9600 1.8998 0.0259 H 1 <0> 0.1189 12 H2 1.1487 3.1667 0.0081 H 1 <0> 0.1201 13 H3 3.3054 1.9861 -0.0200 H 1 <0> 0.1227 14 H4 -0.9251 -0.5579 0.0083 H 1 <0> 0.1328 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC03830178 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3622 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5930 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5081 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1033 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3075 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5627 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4548 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2895 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4695 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3128 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1222 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0757 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0954 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0458 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0906 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0511 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.0954 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3479 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.0807 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.5644 21 O3 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5394 22 O4 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5288 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8178 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2045 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2188 26 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0689 27 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0639 28 H9 2.0711 -7.9088 -1.5232 H 1 <0> 0.3867 29 H10 1.0828 -6.5724 2.3525 H 1 <0> 0.3834 30 H11 1.0102 -3.2674 3.2710 H 1 <0> 0.3890 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4103 32 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4191 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 26 1 29 19 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC03870175 55 58 0 0 0 SMALL USER_CHARGES 1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 -2.2660 0.7619 1.5868 C.3 1 <0> -0.2116 2 C2 -0.8884 0.7839 2.1974 C.2 1 <0> 0.3696 3 O1 -0.4295 1.8199 2.6150 O.2 1 <0> -0.4477 4 C3 -0.0835 -0.4870 2.2869 C.3 1 <0> -0.1263 5 H1 -0.6859 -1.2464 2.5326 H 1 <0> 0.0900 6 C4 1.0435 -0.3308 3.3282 C.3 1 <0> -0.1208 7 C5 2.3733 -0.5127 2.5639 C.3 1 <0> -0.1224 8 C6 2.0131 -0.1393 1.0948 C.3 1 <0> -0.0761 9 H2 2.7230 -0.5527 0.3784 H 1 <0> 0.0819 10 C7 0.6167 -0.7652 0.9503 C.3 1 <0> -0.0406 11 C8 -0.1497 -0.2199 -0.2335 C.3 1 <0> -0.1156 12 C9 -0.2252 1.3038 -0.1726 C.3 1 <0> -0.1673 13 C10 1.2004 1.8719 -0.2006 C.3 1 <0> -0.0603 14 H3 1.7151 1.5300 -1.0985 H 1 <0> 0.0670 15 C11 1.9528 1.3906 1.0400 C.3 1 <0> -0.0908 16 H4 1.4730 1.7710 1.9418 H 1 <0> 0.1033 17 C12 3.3957 1.9116 0.9634 C.3 1 <0> -0.0813 18 C13 3.3975 3.3914 0.7279 C.2 1 <0> -0.1646 19 C14 2.3933 4.0418 0.2339 C.2 1 <0> -0.0970 20 C15 1.1034 3.3944 -0.1883 C.3 1 <0> -0.0103 21 C16 -0.0187 3.8591 0.7376 C.3 1 <0> -0.1208 22 C17 0.2982 5.2479 1.2903 C.3 1 <0> -0.1067 23 C18 1.0446 6.0924 0.2596 C.3 1 <0> 0.1062 24 H5 1.0851 7.1275 0.5989 H 1 <0> 0.0510 25 C19 2.4721 5.5531 0.0909 C.3 1 <0> -0.1200 26 O2 0.3603 6.0285 -0.9933 O.3 1 <0> -0.5519 27 C20 0.7684 3.8673 -1.6043 C.3 1 <0> -0.1325 28 C21 0.7856 -2.2765 0.7822 C.3 1 <0> -0.1448 29 H6 -2.4868 -0.1690 1.2959 H 1 <0> 0.0744 30 H7 -2.9959 1.0947 2.3248 H 1 <0> 0.0894 31 H8 -2.2918 1.4279 0.7243 H 1 <0> 0.1004 32 H9 1.0030 0.6617 3.7770 H 1 <0> 0.0821 33 H10 0.9482 -1.0947 4.0999 H 1 <0> 0.0662 34 H11 3.1347 0.1623 2.9546 H 1 <0> 0.0693 35 H12 2.7120 -1.5469 2.6261 H 1 <0> 0.0653 36 H13 -1.1597 -0.6299 -0.2270 H 1 <0> 0.0667 37 H14 0.3526 -0.5179 -1.1538 H 1 <0> 0.0690 38 H15 -0.7838 1.6764 -1.0311 H 1 <0> 0.0679 39 H16 -0.7217 1.6083 0.7488 H 1 <0> 0.1045 40 H17 3.9086 1.6941 1.9003 H 1 <0> 0.0676 41 H18 3.9163 1.4148 0.1448 H 1 <0> 0.0666 42 H19 4.2874 3.9469 0.9850 H 1 <0> 0.0978 43 H20 -0.9548 3.8967 0.1805 H 1 <0> 0.0575 44 H21 -0.1201 3.1556 1.5640 H 1 <0> 0.1046 45 H22 0.9151 5.1454 2.1831 H 1 <0> 0.0704 46 H23 -0.6336 5.7477 1.5551 H 1 <0> 0.0615 47 H24 3.1201 5.9668 0.8636 H 1 <0> 0.0752 48 H25 2.8559 5.8141 -0.8953 H 1 <0> 0.0761 49 H26 0.8120 6.4915 -1.7121 H 1 <0> 0.3711 50 H27 -0.3021 4.0584 -1.6798 H 1 <0> 0.0596 51 H28 1.3172 4.7839 -1.8206 H 1 <0> 0.0737 52 H29 1.0513 3.0966 -2.3212 H 1 <0> 0.0274 53 H30 1.3459 -2.4803 -0.1303 H 1 <0> 0.0591 54 H31 1.3268 -2.6791 1.6384 H 1 <0> 0.0605 55 H32 -0.1957 -2.7469 0.7187 H 1 <0> 0.0561 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 32 1 12 6 33 1 13 7 8 1 14 7 34 1 15 7 35 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 2 36 18 42 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 27 1 41 21 22 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 45 1 46 22 46 1 47 23 24 1 48 23 25 1 49 23 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC00388311 20 20 0 0 0 SMALL USER_CHARGES (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid @ATOM 1 C1 0.0184 -2.0744 -1.2063 C.ar 1 <0> -0.1092 2 C2 -0.0057 -0.6918 -1.2004 C.ar 1 <0> -0.1287 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0621 4 C4 0.0230 -0.7080 1.2027 C.ar 1 <0> 0.0794 5 C5 0.0418 -2.0930 1.1898 C.ar 1 <0> -0.1085 6 C6 0.0397 -2.7733 -0.0141 C.ar 1 <0> -0.0645 7 C7 0.0602 -4.2801 -0.0263 C.3 1 <0> 0.0947 8 H1 -0.3602 -4.6567 0.9062 H 1 <0> 0.1114 9 C8 1.4810 -4.7621 -0.1675 C.2 1 <0> 0.4455 10 O1 1.8179 -5.3680 -1.1572 O.co2 1 <0> -0.6253 11 O2 -0.7166 -4.7582 -1.1264 O.3 1 <0> -0.5509 12 O3 0.0255 -0.0374 2.3858 O.3 1 <0> -0.4922 13 O4 -0.0164 1.3557 0.0095 O.3 1 <0> -0.4962 14 H2 0.0165 -2.6093 -2.1445 H 1 <0> 0.1271 15 H3 -0.0268 -0.1481 -2.1333 H 1 <0> 0.1300 16 H4 0.0585 -2.6415 2.1200 H 1 <0> 0.1351 17 H5 -0.3992 -4.4616 -1.9903 H 1 <0> 0.3714 18 H6 -0.8570 0.1448 2.7365 H 1 <0> 0.3853 19 H7 0.8616 1.7610 0.0033 H 1 <0> 0.3863 20 O5 2.3723 -4.5184 0.8061 O.co2 1 <0> -0.7527 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 20 1 18 11 17 1 19 12 18 1 20 13 19 1 @MOLECULE ZINC00330134 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1056 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1042 3 C3 0.0057 -0.6860 -1.2021 C.ar 1 <0> -0.1406 4 C4 0.0239 -2.0650 -1.2174 C.ar 1 <0> -0.0837 5 C5 0.0392 -2.7734 -0.0132 C.ar 1 <0> -0.1393 6 C6 0.0359 -2.0782 1.1987 C.ar 1 <0> -0.0837 7 C7 0.0229 -0.6990 1.1985 C.ar 1 <0> -0.1406 8 C8 0.0582 -4.2487 -0.0213 C.2 1 <0> 0.5192 9 O1 0.0606 -4.8543 -1.0838 O.co2 1 <0> -0.6888 10 O2 0.0716 -4.8658 1.0343 O.co2 1 <0> -0.6886 11 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0623 12 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0595 13 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0595 14 H4 -0.0062 -0.1371 -2.1321 H 1 <0> 0.1123 15 H5 0.0259 -2.5960 -2.1579 H 1 <0> 0.1251 16 H6 0.0477 -2.6193 2.1332 H 1 <0> 0.1250 17 H7 0.0248 -0.1602 2.1345 H 1 <0> 0.1123 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC00388310 20 20 0 0 0 SMALL USER_CHARGES (2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid @ATOM 1 C1 2.3989 0.0335 -0.0207 C.ar 1 <0> -0.1083 2 C2 1.2127 -0.6772 -0.0132 C.ar 1 <0> -0.1283 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0628 4 C4 -0.0168 1.3877 0.0097 C.ar 1 <0> 0.0794 5 C5 1.1751 2.0936 0.0021 C.ar 1 <0> -0.1105 6 C6 2.3802 1.4154 -0.0131 C.ar 1 <0> -0.0629 7 C7 3.6758 2.1850 -0.0213 C.3 1 <0> 0.0946 8 H1 3.4918 3.2027 -0.3656 H 1 <0> 0.1107 9 C8 4.2471 2.2218 1.3728 C.2 1 <0> 0.4459 10 O1 5.2953 1.6702 1.6109 O.co2 1 <0> -0.6248 11 O2 4.6041 1.5455 -0.8997 O.3 1 <0> -0.5505 12 O3 -1.2028 2.0531 0.0189 O.3 1 <0> -0.4960 13 O4 -1.1654 -0.7015 0.0090 O.3 1 <0> -0.4939 14 H2 3.3421 -0.4925 -0.0329 H 1 <0> 0.1272 15 H3 1.2301 -1.7570 -0.0188 H 1 <0> 0.1302 16 H4 1.1632 3.1735 0.0080 H 1 <0> 0.1340 17 H5 4.8149 0.6344 -0.6535 H 1 <0> 0.3713 18 H6 -1.5416 2.2408 0.9049 H 1 <0> 0.3895 19 H7 -1.5112 -0.8984 -0.8724 H 1 <0> 0.3838 20 O5 3.5913 2.8675 2.3499 O.co2 1 <0> -0.7542 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 20 1 18 11 17 1 19 12 18 1 20 13 19 1 @MOLECULE ZINC00330141 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0940 2 C2 1.1687 2.0892 0.0021 C.ar 1 <0> -0.1399 3 C3 2.3819 1.4179 -0.0135 C.ar 1 <0> 0.0957 4 C4 2.4051 0.0284 -0.0211 C.ar 1 <0> 0.0526 5 C5 1.2111 -0.6829 -0.0131 C.ar 1 <0> 0.0957 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1399 7 O1 1.2285 -2.0427 -0.0209 O.3 1 <0> -0.4854 8 O2 3.5938 -0.6341 -0.0369 O.3 1 <0> -0.4765 9 O3 3.5476 2.1185 -0.0218 O.3 1 <0> -0.4854 10 H1 -0.9599 1.9038 0.0260 H 1 <0> 0.1374 11 H2 1.1498 3.1690 0.0081 H 1 <0> 0.1377 12 H3 -0.9262 -0.5560 0.0082 H 1 <0> 0.1377 13 H4 1.2425 -2.4410 0.8601 H 1 <0> 0.3900 14 H5 3.9465 -0.8303 0.8419 H 1 <0> 0.3843 15 H6 3.8936 2.3166 0.8592 H 1 <0> 0.3900 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 @MOLECULE ZINC08665724 74 77 0 0 0 SMALL USER_CHARGES 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid @ATOM 1 C1 5.5237 1.8867 4.2726 C.3 1 <0> -0.1515 2 C2 4.5221 2.1795 3.1538 C.3 1 <0> -0.0846 3 H1 4.8118 3.0945 2.6371 H 1 <0> 0.0716 4 C3 4.5111 1.0151 2.1614 C.3 1 <0> -0.1067 5 C4 5.9340 0.4808 1.9862 C.3 1 <0> -0.1454 6 C5 5.9231 -0.6662 1.0088 C.2 1 <0> 0.4998 7 O1 4.8800 -1.0213 0.5021 O.2 1 <0> -0.5558 8 N1 7.0726 -1.2973 0.6976 N.am 1 <0> -0.7083 9 C6 7.0621 -2.4123 -0.2526 C.3 1 <0> 0.0768 10 C7 8.4636 -2.9385 -0.4251 C.2 1 <0> 0.4586 11 O2 9.3775 -2.4340 0.1832 O.co2 1 <0> -0.6366 12 C8 3.1302 2.3519 3.7503 C.3 1 <0> -0.0760 13 H2 3.1411 3.0685 4.5669 H 1 <0> 0.0675 14 C9 2.5889 0.9822 4.2392 C.3 1 <0> -0.1250 15 C10 1.5925 0.4909 3.1546 C.3 1 <0> -0.1040 16 C11 1.8356 1.4450 1.9751 C.3 1 <0> -0.1050 17 H3 2.7667 1.1180 1.4685 H 1 <0> 0.1120 18 C12 2.0931 2.7833 2.6942 C.3 1 <0> -0.0476 19 C13 2.5226 3.8629 1.7393 C.3 1 <0> -0.1042 20 C14 1.7933 3.7442 0.3938 C.3 1 <0> -0.1066 21 C15 0.4887 2.9707 0.5185 C.3 1 <0> -0.0642 22 H4 -0.1583 3.4540 1.2504 H 1 <0> 0.0763 23 C16 0.7575 1.5271 0.9359 C.3 1 <0> -0.0616 24 H5 1.1495 1.0069 0.0364 H 1 <0> 0.0710 25 C17 -0.5350 0.8173 1.3165 C.3 1 <0> 0.1174 26 H6 -0.8696 1.1427 2.2973 H 1 <0> 0.0523 27 C18 -1.6202 1.1469 0.2763 C.3 1 <0> -0.1437 28 C19 -0.9312 1.6092 -0.9980 C.3 1 <0> -0.0748 29 H7 -0.1240 0.8907 -1.2213 H 1 <0> 0.0762 30 C20 -0.2927 2.9832 -0.7958 C.3 1 <0> -0.0514 31 C21 0.5812 3.3038 -1.9997 C.3 1 <0> -0.1035 32 C22 -0.2628 3.2843 -3.2758 C.3 1 <0> -0.1499 33 C23 -0.9987 1.9600 -3.4474 C.3 1 <0> 0.1056 34 H8 -0.2707 1.1603 -3.5998 H 1 <0> 0.0534 35 C24 -1.8512 1.6364 -2.2121 C.3 1 <0> -0.1021 36 O3 -1.8479 2.0378 -4.5958 O.3 1 <0> -0.5722 37 C25 -1.3758 4.0562 -0.6646 C.3 1 <0> -0.1457 38 O4 -0.3211 -0.5964 1.3228 O.3 1 <0> -0.5573 39 C26 0.8579 3.2443 3.4880 C.3 1 <0> -0.1463 40 H9 5.2935 0.9211 4.7228 H 1 <0> 0.0566 41 H10 6.5325 1.8641 3.8604 H 1 <0> 0.0591 42 H11 5.4588 2.6662 5.0317 H 1 <0> 0.0496 43 H12 3.8687 0.2204 2.5408 H 1 <0> 0.0859 44 H13 4.1318 1.3608 1.1998 H 1 <0> 0.0770 45 H14 6.5763 1.2755 1.6068 H 1 <0> 0.0868 46 H15 6.3132 0.1351 2.9479 H 1 <0> 0.0924 47 H16 7.9069 -1.0133 1.1028 H 1 <0> 0.4060 48 H17 6.4197 -3.2070 0.1268 H 1 <0> 0.0712 49 H18 6.6829 -2.0665 -1.2142 H 1 <0> 0.0707 50 H19 3.4108 0.2742 4.3401 H 1 <0> 0.0674 51 H20 2.0783 1.1030 5.1931 H 1 <0> 0.0547 52 H21 1.8298 -0.5359 2.8633 H 1 <0> 0.0665 53 H22 0.5680 0.5489 3.5129 H 1 <0> 0.0585 54 H23 3.5988 3.8455 1.5528 H 1 <0> 0.0666 55 H24 2.2912 4.8478 2.1791 H 1 <0> 0.0527 56 H25 2.4482 3.2428 -0.3248 H 1 <0> 0.0626 57 H26 1.5833 4.7514 0.0163 H 1 <0> 0.0590 58 H27 -2.1978 0.2420 0.0694 H 1 <0> 0.0676 59 H28 -2.2816 1.9137 0.6665 H 1 <0> 0.0684 60 H29 1.0271 4.2931 -1.8758 H 1 <0> 0.0695 61 H30 1.3790 2.5619 -2.0788 H 1 <0> 0.0663 62 H31 0.4066 3.4232 -4.1360 H 1 <0> 0.0575 63 H32 -0.9753 4.1067 -3.2767 H 1 <0> 0.0704 64 H33 -2.2953 0.6396 -2.3435 H 1 <0> 0.0627 65 H34 -2.6537 2.3550 -2.1005 H 1 <0> 0.0722 66 H35 -1.3802 2.2396 -5.4178 H 1 <0> 0.3761 67 H36 -0.9082 5.0245 -0.4862 H 1 <0> 0.0531 68 H37 -1.9588 4.0984 -1.5846 H 1 <0> 0.0581 69 H38 -2.0318 3.8102 0.1703 H 1 <0> 0.0533 70 H39 -1.1049 -1.1118 1.5574 H 1 <0> 0.3710 71 H40 0.0937 3.5996 2.7968 H 1 <0> 0.0563 72 H41 0.4646 2.4080 4.0660 H 1 <0> 0.0564 73 H42 1.1407 4.0517 4.1635 H 1 <0> 0.0478 74 O5 8.6967 -3.9678 -1.2546 O.co2 1 <0> -0.7583 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 2 22 10 74 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 50 1 28 14 51 1 29 15 16 1 30 15 52 1 31 15 53 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 39 1 37 19 20 1 38 19 54 1 39 19 55 1 40 20 21 1 41 20 56 1 42 20 57 1 43 21 22 1 44 21 30 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 27 1 50 25 38 1 51 27 28 1 52 27 58 1 53 27 59 1 54 28 29 1 55 28 35 1 56 28 30 1 57 30 31 1 58 30 37 1 59 31 32 1 60 31 60 1 61 31 61 1 62 32 33 1 63 32 62 1 64 32 63 1 65 33 34 1 66 33 35 1 67 33 36 1 68 35 64 1 69 35 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @MOLECULE ZINC08665725 74 77 0 0 0 SMALL USER_CHARGES 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid @ATOM 1 C1 -1.5843 5.9819 0.9763 C.3 1 <0> -0.1634 2 C2 -2.7458 5.5861 0.0624 C.3 1 <0> -0.0832 3 H1 -3.1989 4.6649 0.4289 H 1 <0> 0.0726 4 C3 -2.2246 5.3677 -1.3594 C.3 1 <0> -0.0953 5 C4 -1.3179 4.1356 -1.3865 C.3 1 <0> -0.1409 6 C5 -0.8045 3.9204 -2.7869 C.2 1 <0> 0.5016 7 O1 -1.1316 4.6779 -3.6758 O.2 1 <0> -0.5598 8 N1 0.0181 2.8862 -3.0516 N.am 1 <0> -0.7076 9 C6 0.5172 2.6770 -4.4130 C.3 1 <0> 0.0758 10 C7 1.4157 1.4674 -4.4383 C.2 1 <0> 0.4588 11 O2 1.6184 0.8440 -3.4234 O.co2 1 <0> -0.6363 12 C8 -3.7882 6.6971 0.0561 C.3 1 <0> -0.0767 13 H2 -4.5314 6.5303 -0.7202 H 1 <0> 0.0697 14 C9 -3.0965 8.0709 -0.1482 C.3 1 <0> -0.1262 15 C10 -3.0480 8.7511 1.2460 C.3 1 <0> -0.1037 16 C11 -3.4216 7.6206 2.2170 C.3 1 <0> -0.0975 17 H3 -2.5256 6.9781 2.3427 H 1 <0> 0.0990 18 C12 -4.4899 6.8482 1.4194 C.3 1 <0> -0.0457 19 C13 -4.8947 5.5745 2.1087 C.3 1 <0> -0.1070 20 C14 -4.8843 5.7382 3.6363 C.3 1 <0> -0.1048 21 C15 -5.0742 7.1916 4.0429 C.3 1 <0> -0.0667 22 H4 -5.9924 7.5787 3.6002 H 1 <0> 0.0776 23 C16 -3.8851 8.0321 3.5834 C.3 1 <0> -0.0601 24 H5 -3.0502 7.8069 4.2799 H 1 <0> 0.0675 25 C17 -4.1808 9.5191 3.7255 C.3 1 <0> 0.1165 26 H6 -4.8447 9.8507 2.9324 H 1 <0> 0.0550 27 C18 -4.8525 9.7727 5.0866 C.3 1 <0> -0.1448 28 C19 -4.5195 8.6062 6.0040 C.3 1 <0> -0.0730 29 H7 -3.4351 8.4163 5.9217 H 1 <0> 0.0733 30 C20 -5.2503 7.3411 5.5530 C.3 1 <0> -0.0513 31 C21 -4.7137 6.1535 6.3376 C.3 1 <0> -0.1017 32 C22 -4.9047 6.3889 7.8374 C.3 1 <0> -0.1511 33 C23 -4.2682 7.6994 8.2892 C.3 1 <0> 0.1066 34 H8 -3.1863 7.6393 8.1562 H 1 <0> 0.0514 35 C24 -4.8103 8.8822 7.4733 C.3 1 <0> -0.1033 36 O3 -4.5558 7.9128 9.6732 O.3 1 <0> -0.5712 37 C25 -6.7522 7.4765 5.8186 C.3 1 <0> -0.1473 38 O4 -2.9583 10.2592 3.6732 O.3 1 <0> -0.5619 39 C26 -5.7319 7.7173 1.1536 C.3 1 <0> -0.1470 40 H9 -0.6751 5.4789 0.6468 H 1 <0> 0.0545 41 H10 -1.4387 7.0612 0.9322 H 1 <0> 0.0714 42 H11 -1.8115 5.6874 2.0008 H 1 <0> 0.0575 43 H12 -1.6579 6.2429 -1.6771 H 1 <0> 0.0693 44 H13 -3.0660 5.2146 -2.0353 H 1 <0> 0.0671 45 H14 -1.8846 3.2604 -1.0688 H 1 <0> 0.0886 46 H15 -0.4766 4.2887 -0.7106 H 1 <0> 0.0915 47 H16 0.2830 2.2827 -2.3399 H 1 <0> 0.4067 48 H17 -0.3239 2.5191 -5.0880 H 1 <0> 0.0715 49 H18 1.0798 3.5543 -4.7325 H 1 <0> 0.0715 50 H19 -2.0859 7.9232 -0.5278 H 1 <0> 0.0696 51 H20 -3.6732 8.6786 -0.8440 H 1 <0> 0.0568 52 H21 -3.7539 9.5756 1.3013 H 1 <0> 0.0609 53 H22 -2.0362 9.1089 1.4554 H 1 <0> 0.0625 54 H23 -5.9150 5.2998 1.7926 H 1 <0> 0.0550 55 H24 -4.2460 4.7357 1.8457 H 1 <0> 0.0686 56 H25 -5.6883 5.1301 4.0631 H 1 <0> 0.0606 57 H26 -3.9317 5.3701 4.0286 H 1 <0> 0.0604 58 H27 -5.9247 9.8755 4.9532 H 1 <0> 0.0702 59 H28 -4.4502 10.6963 5.5126 H 1 <0> 0.0677 60 H29 -5.2500 5.2480 6.0436 H 1 <0> 0.0702 61 H30 -3.6510 6.0227 6.1217 H 1 <0> 0.0639 62 H31 -4.4267 5.5650 8.3828 H 1 <0> 0.0578 63 H32 -5.9618 6.3851 8.0933 H 1 <0> 0.0715 64 H33 -4.2775 9.7936 7.7772 H 1 <0> 0.0628 65 H34 -5.8672 9.0259 7.6608 H 1 <0> 0.0734 66 H35 -4.2431 7.2054 10.2536 H 1 <0> 0.3764 67 H36 -7.2668 6.5861 5.4575 H 1 <0> 0.0544 68 H37 -6.9234 7.5860 6.8895 H 1 <0> 0.0582 69 H38 -7.1356 8.3540 5.2979 H 1 <0> 0.0541 70 H39 -3.0725 11.2146 3.7695 H 1 <0> 0.3729 71 H40 -6.3070 7.2878 0.3333 H 1 <0> 0.0510 72 H41 -6.3495 7.7525 2.0510 H 1 <0> 0.0548 73 H42 -5.4187 8.7270 0.8881 H 1 <0> 0.0565 74 O5 1.9908 1.0826 -5.5885 O.co2 1 <0> -0.7580 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 2 22 10 74 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 50 1 28 14 51 1 29 15 16 1 30 15 52 1 31 15 53 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 39 1 37 19 20 1 38 19 54 1 39 19 55 1 40 20 21 1 41 20 56 1 42 20 57 1 43 21 22 1 44 21 30 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 27 1 50 25 38 1 51 27 28 1 52 27 58 1 53 27 59 1 54 28 29 1 55 28 35 1 56 28 30 1 57 30 31 1 58 30 37 1 59 31 32 1 60 31 60 1 61 31 61 1 62 32 33 1 63 32 62 1 64 32 63 1 65 33 34 1 66 33 35 1 67 33 36 1 68 35 64 1 69 35 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @MOLECULE ZINC08665726 74 77 0 0 0 SMALL USER_CHARGES 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid @ATOM 1 C1 0.3229 -5.9172 2.8453 C.3 1 <0> -0.1516 2 C2 0.2727 -4.4291 3.1973 C.3 1 <0> -0.0885 3 H1 -0.7663 -4.1100 3.2795 H 1 <0> 0.0779 4 C3 0.9849 -4.1963 4.5313 C.3 1 <0> -0.1064 5 C4 0.2005 -4.8783 5.6540 C.3 1 <0> -0.1412 6 C5 0.9019 -4.6490 6.9679 C.2 1 <0> 0.5018 7 O1 1.9281 -4.0035 7.0030 O.2 1 <0> -0.5591 8 N1 0.3889 -5.1611 8.1041 N.am 1 <0> -0.7079 9 C6 1.0707 -4.9382 9.3815 C.3 1 <0> 0.0762 10 C7 0.2982 -5.6100 10.4873 C.2 1 <0> 0.4587 11 O2 -0.7178 -6.2131 10.2344 O.co2 1 <0> -0.6364 12 C8 0.9675 -3.6233 2.1019 C.3 1 <0> -0.0773 13 H2 2.0261 -3.8510 2.0550 H 1 <0> 0.0714 14 C9 0.2853 -3.8647 0.7329 C.3 1 <0> -0.1211 15 C10 0.0693 -2.4646 0.0948 C.3 1 <0> -0.1054 16 C11 0.9788 -1.5572 0.9346 C.3 1 <0> -0.0678 17 H3 2.0278 -1.7670 0.6312 H 1 <0> 0.0637 18 C12 0.7656 -2.1128 2.3570 C.3 1 <0> -0.0507 19 C13 1.7511 -1.5134 3.3286 C.3 1 <0> -0.1090 20 C14 2.0486 -0.0483 2.9800 C.3 1 <0> -0.1051 21 C15 0.8929 0.5818 2.2140 C.3 1 <0> -0.0664 22 H4 -0.0298 0.4524 2.7800 H 1 <0> 0.0797 23 C16 0.7517 -0.0793 0.8429 C.3 1 <0> -0.0600 24 H5 1.5760 0.3289 0.2177 H 1 <0> 0.0669 25 C17 -0.5438 0.3261 0.1587 C.3 1 <0> 0.1177 26 H6 -1.3782 -0.2470 0.5575 H 1 <0> 0.0561 27 C18 -0.8048 1.8236 0.3970 C.3 1 <0> -0.1438 28 C19 0.5335 2.4954 0.6619 C.3 1 <0> -0.0715 29 H7 1.2440 2.1294 -0.0969 H 1 <0> 0.0712 30 C20 1.0685 2.0847 2.0348 C.3 1 <0> -0.0521 31 C21 2.5181 2.5463 2.1325 C.3 1 <0> -0.1028 32 C22 2.5457 4.0789 2.0540 C.3 1 <0> -0.1518 33 C23 1.9185 4.5625 0.7487 C.3 1 <0> 0.1086 34 H8 2.5456 4.2391 -0.0866 H 1 <0> 0.0486 35 C24 0.5030 4.0113 0.5507 C.3 1 <0> -0.1024 36 O3 1.8674 5.9928 0.7559 O.3 1 <0> -0.5723 37 C25 0.2479 2.7606 3.1400 C.3 1 <0> -0.1497 38 O4 -0.4376 0.0957 -1.2490 O.3 1 <0> -0.5641 39 C26 -0.6722 -1.9351 2.8483 C.3 1 <0> -0.1456 40 H9 1.3619 -6.2363 2.7631 H 1 <0> 0.0520 41 H10 -0.1730 -6.4924 3.6272 H 1 <0> 0.0553 42 H11 -0.1844 -6.0831 1.8950 H 1 <0> 0.0525 43 H12 1.9903 -4.6147 4.4843 H 1 <0> 0.0657 44 H13 1.0456 -3.1260 4.7288 H 1 <0> 0.0822 45 H14 -0.8049 -4.4599 5.7010 H 1 <0> 0.0874 46 H15 0.1398 -5.9486 5.4565 H 1 <0> 0.0895 47 H16 -0.4319 -5.6773 8.0761 H 1 <0> 0.4065 48 H17 2.0761 -5.3566 9.3345 H 1 <0> 0.0712 49 H18 1.1315 -3.8679 9.5789 H 1 <0> 0.0713 50 H19 0.9300 -4.4690 0.0951 H 1 <0> 0.0578 51 H20 -0.6737 -4.3622 0.8754 H 1 <0> 0.0632 52 H21 0.3972 -2.4711 -0.9473 H 1 <0> 0.0614 53 H22 -0.9721 -2.1631 0.1597 H 1 <0> 0.0636 54 H23 2.6874 -2.0872 3.3030 H 1 <0> 0.0628 55 H24 1.3499 -1.5714 4.3474 H 1 <0> 0.0711 56 H25 2.9565 -0.0015 2.3717 H 1 <0> 0.0581 57 H26 2.2244 0.5103 3.9032 H 1 <0> 0.0634 58 H27 -1.2570 2.2530 -0.5011 H 1 <0> 0.0673 59 H28 -1.4803 1.9499 1.2374 H 1 <0> 0.0725 60 H29 2.9479 2.2235 3.0824 H 1 <0> 0.0725 61 H30 3.0979 2.1252 1.3095 H 1 <0> 0.0636 62 H31 2.0491 4.5310 2.9038 H 1 <0> 0.0764 63 H32 3.5963 4.4037 2.0713 H 1 <0> 0.0559 64 H33 -0.1832 4.4544 1.2632 H 1 <0> 0.0737 65 H34 0.1622 4.2817 -0.4591 H 1 <0> 0.0609 66 H35 2.7328 6.4169 0.8351 H 1 <0> 0.3763 67 H36 0.6177 2.4410 4.1142 H 1 <0> 0.0565 68 H37 0.3427 3.8430 3.0525 H 1 <0> 0.0600 69 H38 -0.8000 2.4784 3.0387 H 1 <0> 0.0543 70 H39 -1.2302 0.3367 -1.7478 H 1 <0> 0.3732 71 H40 -0.9410 -0.8794 2.8113 H 1 <0> 0.0541 72 H41 -1.3474 -2.5045 2.2096 H 1 <0> 0.0558 73 H42 -0.7527 -2.2948 3.8741 H 1 <0> 0.0613 74 O5 0.7387 -5.5383 11.7532 O.co2 1 <0> -0.7580 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 2 22 10 74 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 50 1 28 14 51 1 29 15 16 1 30 15 52 1 31 15 53 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 39 1 37 19 20 1 38 19 54 1 39 19 55 1 40 20 21 1 41 20 56 1 42 20 57 1 43 21 22 1 44 21 30 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 27 1 50 25 38 1 51 27 28 1 52 27 58 1 53 27 59 1 54 28 29 1 55 28 35 1 56 28 30 1 57 30 31 1 58 30 37 1 59 31 32 1 60 31 60 1 61 31 61 1 62 32 33 1 63 32 62 1 64 32 63 1 65 33 34 1 66 33 35 1 67 33 36 1 68 35 64 1 69 35 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @MOLECULE ZINC00330142 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1055 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1138 3 C3 0.0057 -0.6878 -1.2013 C.ar 1 <0> -0.1311 4 C4 0.0244 -2.0712 -1.2186 C.ar 1 <0> -0.1388 5 C5 0.0392 -2.7790 -0.0347 C.ar 1 <0> -0.0916 6 C6 0.0356 -2.0956 1.1837 C.ar 1 <0> -0.1321 7 C7 0.0228 -0.6982 1.1934 C.ar 1 <0> -0.0851 8 C8 0.0513 -2.8455 2.4542 C.2 1 <0> 0.5190 9 O1 0.0675 -4.0682 2.4424 O.co2 1 <0> -0.6880 10 O2 0.0482 -2.2443 3.5191 O.co2 1 <0> -0.6881 11 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0625 12 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0582 13 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0624 14 H4 -0.0065 -0.1389 -2.1314 H 1 <0> 0.1103 15 H5 0.0271 -2.5982 -2.1613 H 1 <0> 0.1128 16 H6 0.0530 -3.8588 -0.0497 H 1 <0> 0.1244 17 H7 0.0248 -0.1633 2.1316 H 1 <0> 0.1245 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 8 1 15 7 17 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC00968333 23 25 0 0 0 SMALL USER_CHARGES 9H-fluorene @ATOM 1 C1 -1.2405 3.1327 0.0312 C.ar 1 <0> -0.1121 2 C2 -1.2160 1.7495 0.0173 C.ar 1 <0> -0.1204 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0957 4 C4 1.1867 1.7907 0.0003 C.ar 1 <0> -0.0597 5 C5 1.1517 3.1823 0.0082 C.ar 1 <0> -0.0913 6 C6 -0.0560 3.8476 0.0237 C.ar 1 <0> -0.1024 7 C7 2.5788 3.6729 -0.0033 C.3 1 <0> -0.0446 8 C8 3.4445 2.4369 -0.0185 C.ar 1 <0> -0.0913 9 C9 2.5978 1.3320 -0.0161 C.ar 1 <0> -0.0597 10 C10 3.1474 0.0485 -0.0281 C.ar 1 <0> -0.0957 11 C11 4.5169 -0.1142 -0.0421 C.ar 1 <0> -0.1204 12 C12 5.3502 0.9901 -0.0444 C.ar 1 <0> -0.1121 13 C13 4.8126 2.2648 -0.0326 C.ar 1 <0> -0.1024 14 H1 -2.1856 3.6552 0.0430 H 1 <0> 0.1280 15 H2 -2.1428 1.1951 0.0187 H 1 <0> 0.1271 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1226 17 H4 -0.0773 4.9273 0.0298 H 1 <0> 0.1257 18 H5 2.7628 4.2710 -0.8957 H 1 <0> 0.1007 19 H6 2.7805 4.2614 0.8918 H 1 <0> 0.1007 20 H7 2.5005 -0.8163 -0.0263 H 1 <0> 0.1226 21 H8 4.9405 -1.1077 -0.0510 H 1 <0> 0.1271 22 H9 6.4219 0.8570 -0.0551 H 1 <0> 0.1280 23 H10 5.4648 3.1256 -0.0341 H 1 <0> 0.1257 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 ar 24 12 22 1 25 13 23 1 @MOLECULE ZINC08665727 74 77 0 0 0 SMALL USER_CHARGES 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid @ATOM 1 C1 2.7039 5.4815 -3.9249 C.3 1 <0> -0.1565 2 C2 1.6564 5.9629 -2.9191 C.3 1 <0> -0.0878 3 H1 0.6698 5.6183 -3.2289 H 1 <0> 0.0777 4 C3 1.6681 7.4919 -2.8630 C.3 1 <0> -0.0978 5 C4 1.2214 8.0552 -4.2135 C.3 1 <0> -0.1408 6 C5 1.2330 9.5612 -4.1583 C.2 1 <0> 0.5014 7 O1 1.5657 10.1280 -3.1390 O.2 1 <0> -0.5596 8 N1 0.8735 10.2780 -5.2415 N.am 1 <0> -0.7077 9 C6 0.8848 11.7420 -5.1878 C.3 1 <0> 0.0757 10 C7 0.4448 12.2969 -6.5181 C.2 1 <0> 0.4589 11 O2 0.1519 11.5464 -7.4186 O.co2 1 <0> -0.6364 12 C8 1.9811 5.4007 -1.5379 C.3 1 <0> -0.0761 13 H2 2.9861 5.6603 -1.2295 H 1 <0> 0.0710 14 C9 0.9394 5.8783 -0.4959 C.3 1 <0> -0.1244 15 C10 0.5294 4.6219 0.3223 C.3 1 <0> -0.1044 16 C11 1.6185 3.6028 -0.0395 C.3 1 <0> -0.0690 17 H3 2.5476 3.9143 0.4896 H 1 <0> 0.0629 18 C12 1.8140 3.8637 -1.5460 C.3 1 <0> -0.0514 19 C13 3.0085 3.1173 -2.0833 C.3 1 <0> -0.1057 20 C14 3.1596 1.7496 -1.4029 C.3 1 <0> -0.1055 21 C15 1.8299 1.2570 -0.8512 C.3 1 <0> -0.0687 22 H4 1.0845 1.2608 -1.6491 H 1 <0> 0.0794 23 C16 1.3613 2.1638 0.2857 C.3 1 <0> -0.0580 24 H5 1.9816 1.9148 1.1690 H 1 <0> 0.0685 25 C17 -0.0839 1.8621 0.6635 C.3 1 <0> 0.1162 26 H6 -0.7605 2.2837 -0.0745 H 1 <0> 0.0565 27 C18 -0.2893 0.3395 0.7269 C.3 1 <0> -0.1448 28 C19 1.0707 -0.3166 0.9098 C.3 1 <0> -0.0722 29 H7 1.5979 0.2250 1.7141 H 1 <0> 0.0726 30 C20 1.9035 -0.1874 -0.3659 C.3 1 <0> -0.0507 31 C21 3.3266 -0.6426 -0.0746 C.3 1 <0> -0.1018 32 C22 3.3189 -2.0903 0.4207 C.3 1 <0> -0.1510 33 C23 2.4145 -2.2620 1.6374 C.3 1 <0> 0.1067 34 H8 2.8195 -1.6849 2.4709 H 1 <0> 0.0509 35 C24 0.9896 -1.7773 1.3344 C.3 1 <0> -0.1038 36 O3 2.3739 -3.6435 2.0049 O.3 1 <0> -0.5711 37 C25 1.3155 -1.0669 -1.4725 C.3 1 <0> -0.1473 38 O4 -0.3679 2.4184 1.9496 O.3 1 <0> -0.5628 39 C26 0.5584 3.5617 -2.3653 C.3 1 <0> -0.1465 40 H9 3.7008 5.7155 -3.5514 H 1 <0> 0.0523 41 H10 2.6101 4.4039 -4.0595 H 1 <0> 0.0600 42 H11 2.5472 5.9820 -4.8804 H 1 <0> 0.0552 43 H12 0.9859 7.8321 -2.0839 H 1 <0> 0.0701 44 H13 2.6768 7.8395 -2.6400 H 1 <0> 0.0662 45 H14 1.9036 7.7150 -4.9927 H 1 <0> 0.0908 46 H15 0.2127 7.7075 -4.4366 H 1 <0> 0.0880 47 H16 0.6074 9.8246 -6.0567 H 1 <0> 0.4066 48 H17 0.2026 12.0822 -4.4087 H 1 <0> 0.0715 49 H18 1.8935 12.0897 -4.9648 H 1 <0> 0.0714 50 H19 1.3832 6.6229 0.1635 H 1 <0> 0.0610 51 H20 0.0682 6.2947 -1.0006 H 1 <0> 0.0652 52 H21 -0.4594 4.2754 0.0370 H 1 <0> 0.0635 53 H22 0.5585 4.8448 1.3922 H 1 <0> 0.0626 54 H23 2.8994 2.9737 -3.1658 H 1 <0> 0.0653 55 H24 3.9187 3.7074 -1.9138 H 1 <0> 0.0611 56 H25 3.8851 1.8318 -0.5883 H 1 <0> 0.0587 57 H26 3.5431 1.0296 -2.1320 H 1 <0> 0.0614 58 H27 -0.9246 0.1033 1.5855 H 1 <0> 0.0683 59 H28 -0.7733 -0.0044 -0.1818 H 1 <0> 0.0714 60 H29 3.7670 0.0026 0.6889 H 1 <0> 0.0630 61 H30 3.9253 -0.5754 -0.9861 H 1 <0> 0.0702 62 H31 4.3423 -2.3642 0.7079 H 1 <0> 0.0572 63 H32 3.0052 -2.7654 -0.3714 H 1 <0> 0.0723 64 H33 0.3914 -1.8488 2.2528 H 1 <0> 0.0630 65 H34 0.5270 -2.3978 0.5767 H 1 <0> 0.0742 66 H35 3.2398 -4.0212 2.2115 H 1 <0> 0.3762 67 H36 0.2926 -0.7532 -1.6809 H 1 <0> 0.0550 68 H37 1.9176 -0.9658 -2.3754 H 1 <0> 0.0550 69 H38 1.3176 -2.1077 -1.1490 H 1 <0> 0.0586 70 H39 -1.2707 2.2583 2.2567 H 1 <0> 0.3738 71 H40 -0.2673 4.1748 -2.0042 H 1 <0> 0.0580 72 H41 0.7466 3.7873 -3.4150 H 1 <0> 0.0611 73 H42 0.3012 2.5076 -2.2608 H 1 <0> 0.0531 74 O5 0.3783 13.6248 -6.7025 O.co2 1 <0> -0.7580 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 2 22 10 74 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 50 1 28 14 51 1 29 15 16 1 30 15 52 1 31 15 53 1 32 16 17 1 33 16 23 1 34 16 18 1 35 18 19 1 36 18 39 1 37 19 20 1 38 19 54 1 39 19 55 1 40 20 21 1 41 20 56 1 42 20 57 1 43 21 22 1 44 21 30 1 45 21 23 1 46 23 24 1 47 23 25 1 48 25 26 1 49 25 27 1 50 25 38 1 51 27 28 1 52 27 58 1 53 27 59 1 54 28 29 1 55 28 35 1 56 28 30 1 57 30 31 1 58 30 37 1 59 31 32 1 60 31 60 1 61 31 61 1 62 32 33 1 63 32 62 1 64 32 63 1 65 33 34 1 66 33 35 1 67 33 36 1 68 35 64 1 69 35 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @MOLECULE ZINC08665728 77 80 0 0 0 SMALL USER_CHARGES 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid @ATOM 1 C1 -6.2750 2.3466 -0.4987 C.3 1 <0> -0.1506 2 C2 -4.8217 1.9879 -0.1820 C.3 1 <0> -0.0847 3 H1 -4.3002 1.7359 -1.1054 H 1 <0> 0.0728 4 C3 -4.1346 3.1827 0.4821 C.3 1 <0> -0.1094 5 C4 -4.6022 4.4767 -0.1871 C.3 1 <0> -0.1462 6 C5 -3.9254 5.6536 0.4670 C.2 1 <0> 0.5030 7 O1 -3.1458 5.4750 1.3787 O.2 1 <0> -0.5420 8 N1 -4.1865 6.9046 0.0389 N.am 1 <0> -0.7252 9 C6 -3.5286 8.0487 0.6748 C.3 1 <0> 0.1348 10 C7 -3.9962 9.3426 0.0056 C.3 1 <0> -0.6910 11 S1 -3.1815 10.7593 0.7930 S.o2 1 <0> 2.6433 12 O2 -3.6457 10.9112 2.1275 O.2 1 <0> -1.0488 13 O3 -1.7896 10.7442 0.5075 O.2 1 <0> -1.0490 14 C8 -4.7879 0.7933 0.7624 C.3 1 <0> -0.0769 15 H2 -5.4206 -0.0113 0.3961 H 1 <0> 0.0684 16 C9 -5.2366 1.2282 2.1832 C.3 1 <0> -0.1223 17 C10 -3.9432 1.3697 3.0292 C.3 1 <0> -0.1162 18 C11 -2.8171 1.3091 1.9856 C.3 1 <0> -0.1066 19 H3 -2.7687 2.2997 1.4893 H 1 <0> 0.1066 20 C12 -3.3570 0.2674 0.9869 C.3 1 <0> -0.0440 21 C13 -2.4866 0.1546 -0.2334 C.3 1 <0> -0.1037 22 C14 -1.0013 0.3261 0.1169 C.3 1 <0> -0.1066 23 C15 -0.7224 0.0008 1.5758 C.3 1 <0> -0.0662 24 H4 -1.0472 -1.0157 1.7968 H 1 <0> 0.0756 25 C16 -1.4454 0.9849 2.4943 C.3 1 <0> -0.0686 26 H5 -0.8646 1.9307 2.4640 H 1 <0> 0.0606 27 C17 -1.4077 0.4984 3.9371 C.3 1 <0> -0.1083 28 C18 0.0202 0.0483 4.2868 C.3 1 <0> -0.1102 29 C19 0.9847 0.6526 3.2778 C.3 1 <0> -0.0745 30 H6 0.7688 1.7301 3.2118 H 1 <0> 0.0707 31 C20 0.7708 0.0431 1.8926 C.3 1 <0> -0.0501 32 C21 1.5706 0.8634 0.8861 C.3 1 <0> -0.1042 33 C22 3.0613 0.7366 1.2272 C.3 1 <0> -0.1503 34 C23 3.3300 1.2236 2.6487 C.3 1 <0> 0.1071 35 H7 3.1409 2.2992 2.6965 H 1 <0> 0.0511 36 C24 2.4467 0.5153 3.6791 C.3 1 <0> -0.1036 37 O4 4.7048 0.9875 2.9700 O.3 1 <0> -0.5731 38 C25 1.2681 -1.4068 1.8730 C.3 1 <0> -0.1462 39 C26 -3.5172 -1.1137 1.6462 C.3 1 <0> -0.1465 40 H8 -6.3003 3.0901 -1.2954 H 1 <0> 0.0563 41 H9 -6.8084 1.4518 -0.8197 H 1 <0> 0.0514 42 H10 -6.7514 2.7534 0.3932 H 1 <0> 0.0563 43 H11 -4.3922 3.2076 1.5409 H 1 <0> 0.0855 44 H12 -3.0542 3.0872 0.3732 H 1 <0> 0.0803 45 H13 -4.3446 4.4518 -1.2459 H 1 <0> 0.0887 46 H14 -5.6826 4.5722 -0.0782 H 1 <0> 0.0939 47 H15 -4.8101 7.0474 -0.6902 H 1 <0> 0.3995 48 H16 -3.7862 8.0735 1.7337 H 1 <0> 0.0753 49 H17 -2.4482 7.9532 0.5659 H 1 <0> 0.0751 50 H18 -3.7386 9.3177 -1.0532 H 1 <0> 0.1121 51 H19 -5.0766 9.4381 0.1146 H 1 <0> 0.1122 52 H20 -5.7564 2.1844 2.1301 H 1 <0> 0.0673 53 H21 -5.8889 0.4705 2.6151 H 1 <0> 0.0566 54 H22 -3.8603 0.5640 3.7540 H 1 <0> 0.0650 55 H23 -3.9305 2.3357 3.5412 H 1 <0> 0.0608 56 H24 -2.6260 -0.8422 -0.6857 H 1 <0> 0.0521 57 H25 -2.7487 0.8875 -0.9993 H 1 <0> 0.0647 58 H26 -0.7012 1.3573 -0.0931 H 1 <0> 0.0605 59 H27 -0.4097 -0.3371 -0.5231 H 1 <0> 0.0565 60 H28 -2.0862 -0.3437 4.0644 H 1 <0> 0.0608 61 H29 -1.7012 1.3072 4.6049 H 1 <0> 0.0617 62 H30 0.0763 -1.0368 4.2766 H 1 <0> 0.0620 63 H31 0.2705 0.4104 5.2893 H 1 <0> 0.0589 64 H32 1.3964 0.4837 -0.1227 H 1 <0> 0.0687 65 H33 1.2684 1.9099 0.9372 H 1 <0> 0.0663 66 H34 3.4159 -0.2785 1.0989 H 1 <0> 0.0738 67 H35 3.6265 1.3771 0.5335 H 1 <0> 0.0553 68 H36 2.7373 -0.5244 3.7836 H 1 <0> 0.0719 69 H37 2.5876 1.0042 4.6547 H 1 <0> 0.0617 70 H38 5.3285 1.4403 2.3859 H 1 <0> 0.3762 71 H39 1.0934 -1.8376 0.8871 H 1 <0> 0.0511 72 H40 2.3350 -1.4280 2.0950 H 1 <0> 0.0588 73 H41 0.7294 -1.9859 2.6231 H 1 <0> 0.0535 74 H42 -4.1549 -1.0247 2.5258 H 1 <0> 0.0557 75 H43 -3.9719 -1.8047 0.9363 H 1 <0> 0.0465 76 H44 -2.5385 -1.4902 1.9436 H 1 <0> 0.0602 77 O5 -3.7163 11.9780 0.0547 O.3 1 <0> -1.0819 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 50 1 23 10 51 1 24 11 12 2 25 11 13 2 26 11 77 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 52 1 32 16 53 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 39 1 41 21 22 1 42 21 56 1 43 21 57 1 44 22 23 1 45 22 58 1 46 22 59 1 47 23 24 1 48 23 31 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 60 1 54 27 61 1 55 28 29 1 56 28 62 1 57 28 63 1 58 29 30 1 59 29 36 1 60 29 31 1 61 31 32 1 62 31 38 1 63 32 33 1 64 32 64 1 65 32 65 1 66 33 34 1 67 33 66 1 68 33 67 1 69 34 35 1 70 34 36 1 71 34 37 1 72 36 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 @MOLECULE ZINC08665729 77 80 0 0 0 SMALL USER_CHARGES 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid @ATOM 1 C1 -4.1395 3.1478 0.5324 C.3 1 <0> -0.1621 2 C2 -4.8680 1.9410 -0.0624 C.3 1 <0> -0.0815 3 H1 -4.5835 1.8240 -1.1081 H 1 <0> 0.0719 4 C3 -6.3793 2.1594 0.0336 C.3 1 <0> -0.0985 5 C4 -6.7831 3.3322 -0.8621 C.3 1 <0> -0.1417 6 C5 -8.2716 3.5473 -0.7676 C.2 1 <0> 0.5036 7 O1 -8.9434 2.8329 -0.0540 O.2 1 <0> -0.5431 8 N1 -8.8564 4.5335 -1.4760 N.am 1 <0> -0.7249 9 C6 -10.3034 4.7426 -1.3840 C.3 1 <0> 0.1341 10 C7 -10.7072 5.9154 -2.2798 C.3 1 <0> -0.6908 11 S1 -12.4990 6.1743 -2.1660 S.o2 1 <0> 2.6436 12 O2 -13.1899 5.0798 -2.7524 O.2 1 <0> -1.0489 13 O3 -12.8451 6.6378 -0.8680 O.2 1 <0> -1.0489 14 C8 -4.4863 0.6856 0.7112 C.3 1 <0> -0.0774 15 H2 -5.0632 -0.1719 0.3720 H 1 <0> 0.0698 16 C9 -4.7050 0.9121 2.2305 C.3 1 <0> -0.1238 17 C10 -3.3025 1.1620 2.8460 C.3 1 <0> -0.1155 18 C11 -2.4000 1.3755 1.6208 C.3 1 <0> -0.1083 19 H3 -2.5747 2.4074 1.2520 H 1 <0> 0.1034 20 C12 -2.9819 0.3702 0.6081 C.3 1 <0> -0.0420 21 C13 -2.3568 0.5175 -0.7510 C.3 1 <0> -0.1057 22 C14 -0.8745 0.9093 -0.6447 C.3 1 <0> -0.1048 23 C15 -0.2731 0.4591 0.6771 C.3 1 <0> -0.0689 24 H4 -0.4180 -0.6139 0.8015 H 1 <0> 0.0774 25 C16 -0.9265 1.2070 1.8387 C.3 1 <0> -0.0667 26 H5 -0.4876 2.2268 1.8445 H 1 <0> 0.0565 27 C17 -0.5549 0.5645 3.1681 C.3 1 <0> -0.1092 28 C18 0.9579 0.2919 3.1964 C.3 1 <0> -0.1117 29 C19 1.6299 1.1498 2.1359 C.3 1 <0> -0.0720 30 H6 1.2711 2.1829 2.2647 H 1 <0> 0.0678 31 C20 1.2349 0.6865 0.7336 C.3 1 <0> -0.0504 32 C21 1.7235 1.7277 -0.2668 C.3 1 <0> -0.1025 33 C22 3.2561 1.7827 -0.2051 C.3 1 <0> -0.1516 34 C23 3.7202 2.1398 1.2051 C.3 1 <0> 0.1081 35 H7 3.4003 3.1591 1.4356 H 1 <0> 0.0489 36 C24 3.1468 1.1872 2.2579 C.3 1 <0> -0.1049 37 O4 5.1498 2.0868 1.2541 O.3 1 <0> -0.5724 38 C25 1.8950 -0.6616 0.4219 C.3 1 <0> -0.1479 39 C26 -2.8255 -1.0791 1.1016 C.3 1 <0> -0.1479 40 H8 -4.1230 3.0630 1.6190 H 1 <0> 0.0691 41 H9 -3.1175 3.1777 0.1547 H 1 <0> 0.0626 42 H10 -4.6591 4.0626 0.2473 H 1 <0> 0.0525 43 H11 -6.8981 1.2578 -0.2922 H 1 <0> 0.0690 44 H12 -6.6495 2.3809 1.0661 H 1 <0> 0.0716 45 H13 -6.2643 4.2337 -0.5362 H 1 <0> 0.0932 46 H14 -6.5128 3.1106 -1.8946 H 1 <0> 0.0901 47 H15 -8.3190 5.1049 -2.0467 H 1 <0> 0.3998 48 H16 -10.8222 3.8411 -1.7099 H 1 <0> 0.0756 49 H17 -10.5737 4.9642 -0.3516 H 1 <0> 0.0756 50 H18 -10.1884 6.8169 -1.9539 H 1 <0> 0.1122 51 H19 -10.4370 5.6938 -3.3123 H 1 <0> 0.1122 52 H20 -5.1612 0.0297 2.6770 H 1 <0> 0.0589 53 H21 -5.3424 1.7821 2.3862 H 1 <0> 0.0691 54 H22 -2.9777 0.3095 3.4372 H 1 <0> 0.0659 55 H23 -3.3162 2.0631 3.4653 H 1 <0> 0.0567 56 H24 -2.4274 -0.4433 -1.2885 H 1 <0> 0.0541 57 H25 -2.8684 1.2620 -1.3656 H 1 <0> 0.0660 58 H26 -0.7847 1.9958 -0.7377 H 1 <0> 0.0582 59 H27 -0.3269 0.4487 -1.4732 H 1 <0> 0.0576 60 H28 -1.0876 -0.3762 3.2922 H 1 <0> 0.0633 61 H29 -0.8103 1.2391 3.9854 H 1 <0> 0.0603 62 H30 1.1437 -0.7641 3.0181 H 1 <0> 0.0634 63 H31 1.3482 0.5626 4.1822 H 1 <0> 0.0588 64 H32 1.4113 1.4490 -1.2750 H 1 <0> 0.0697 65 H33 1.3100 2.7055 -0.0160 H 1 <0> 0.0638 66 H34 3.7031 0.8511 -0.5275 H 1 <0> 0.0752 67 H35 3.5989 2.5723 -0.8889 H 1 <0> 0.0554 68 H36 3.5813 0.1990 2.1580 H 1 <0> 0.0731 69 H37 3.4068 1.5715 3.2548 H 1 <0> 0.0615 70 H38 5.5871 2.6955 0.6430 H 1 <0> 0.3763 71 H39 1.5898 -0.9949 -0.5700 H 1 <0> 0.0524 72 H40 2.9790 -0.5507 0.4503 H 1 <0> 0.0588 73 H41 1.5855 -1.3979 1.1637 H 1 <0> 0.0544 74 H42 -3.3369 -1.1947 2.0572 H 1 <0> 0.0559 75 H43 -3.2617 -1.7606 0.3712 H 1 <0> 0.0488 76 H44 -1.7671 -1.3084 1.2258 H 1 <0> 0.0597 77 O5 -12.7834 7.3518 -3.0875 O.3 1 <0> -1.0819 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 50 1 23 10 51 1 24 11 12 2 25 11 13 2 26 11 77 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 52 1 32 16 53 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 39 1 41 21 22 1 42 21 56 1 43 21 57 1 44 22 23 1 45 22 58 1 46 22 59 1 47 23 24 1 48 23 31 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 60 1 54 27 61 1 55 28 29 1 56 28 62 1 57 28 63 1 58 29 30 1 59 29 36 1 60 29 31 1 61 31 32 1 62 31 38 1 63 32 33 1 64 32 64 1 65 32 65 1 66 33 34 1 67 33 66 1 68 33 67 1 69 34 35 1 70 34 36 1 71 34 37 1 72 36 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 @MOLECULE ZINC08665730 77 80 0 0 0 SMALL USER_CHARGES 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid @ATOM 1 C1 -2.0251 1.0595 1.1073 C.3 1 <0> -0.1556 2 C2 -0.6018 1.6001 1.2586 C.3 1 <0> -0.0888 3 H1 -0.6290 2.6891 1.2982 H 1 <0> 0.0794 4 C3 0.2428 1.1542 0.0633 C.3 1 <0> -0.1005 5 C4 -0.3010 1.7977 -1.2139 C.3 1 <0> -0.1415 6 C5 0.5309 1.3585 -2.3912 C.2 1 <0> 0.5037 7 O1 1.4666 0.6050 -2.2251 O.2 1 <0> -0.5432 8 N1 0.2351 1.8031 -3.6286 N.am 1 <0> -0.7251 9 C6 1.0438 1.3761 -4.7732 C.3 1 <0> 0.1342 10 C7 0.5000 2.0196 -6.0503 C.3 1 <0> -0.6909 11 S1 1.5013 1.4910 -7.4675 S.o2 1 <0> 2.6438 12 O2 2.8095 2.0379 -7.3736 O.2 1 <0> -1.0489 13 O3 1.3118 0.1038 -7.7104 O.2 1 <0> -1.0490 14 C8 0.0139 1.0592 2.5468 C.3 1 <0> -0.0770 15 H2 -0.0448 -0.0211 2.5904 H 1 <0> 0.0713 16 C9 1.4773 1.5444 2.6954 C.3 1 <0> -0.1222 17 C10 1.6235 2.0650 4.1520 C.3 1 <0> -0.1164 18 C11 0.3792 1.4951 4.8472 C.3 1 <0> -0.0734 19 H3 0.5513 0.4046 4.9889 H 1 <0> 0.0624 20 C12 -0.7057 1.6757 3.7681 C.3 1 <0> -0.0484 21 C13 -1.9819 0.9716 4.1547 C.3 1 <0> -0.1042 22 C14 -2.2223 1.0555 5.6689 C.3 1 <0> -0.1067 23 C15 -1.5147 2.2583 6.2745 C.3 1 <0> -0.0706 24 H4 -1.8140 3.1619 5.7421 H 1 <0> 0.0788 25 C16 0.0008 2.0831 6.1720 C.3 1 <0> -0.0652 26 H5 0.2982 1.3591 6.9526 H 1 <0> 0.0594 27 C17 0.7140 3.3959 6.4799 C.3 1 <0> -0.1108 28 C18 0.0611 4.0526 7.7082 C.3 1 <0> -0.1112 29 C19 -0.6648 2.9709 8.4909 C.3 1 <0> -0.0752 30 H6 0.0232 2.1106 8.5745 H 1 <0> 0.0664 31 C20 -1.9040 2.4903 7.7322 C.3 1 <0> -0.0485 32 C21 -2.4339 1.2356 8.4141 C.3 1 <0> -0.1011 33 C22 -2.7915 1.5571 9.8691 C.3 1 <0> -0.1514 34 C23 -1.6004 2.1375 10.6242 C.3 1 <0> 0.1073 35 H7 -0.8180 1.3796 10.6982 H 1 <0> 0.0496 36 C24 -1.0356 3.3712 9.9090 C.3 1 <0> -0.1040 37 O4 -2.0122 2.5085 11.9425 O.3 1 <0> -0.5711 38 C25 -2.9870 3.5722 7.7488 C.3 1 <0> -0.1463 39 C26 -0.9660 3.1442 3.4290 C.3 1 <0> -0.1467 40 H8 -2.6575 1.4770 1.8909 H 1 <0> 0.0603 41 H9 -2.4199 1.3436 0.1319 H 1 <0> 0.0536 42 H10 -2.0118 -0.0272 1.1915 H 1 <0> 0.0529 43 H11 0.1976 0.0691 -0.0290 H 1 <0> 0.0676 44 H12 1.2772 1.4633 0.2138 H 1 <0> 0.0720 45 H13 -1.3354 1.4887 -1.3644 H 1 <0> 0.0924 46 H14 -0.2558 2.8829 -1.1216 H 1 <0> 0.0896 47 H15 -0.5133 2.4057 -3.7615 H 1 <0> 0.3998 48 H16 2.0782 1.6852 -4.6226 H 1 <0> 0.0756 49 H17 0.9986 0.2910 -4.8654 H 1 <0> 0.0755 50 H18 -0.5344 1.7106 -6.2008 H 1 <0> 0.1122 51 H19 0.5452 3.1048 -5.9581 H 1 <0> 0.1122 52 H20 2.1649 0.7166 2.5249 H 1 <0> 0.0616 53 H21 1.6778 2.3501 1.9896 H 1 <0> 0.0663 54 H22 2.5306 1.6606 4.6074 H 1 <0> 0.0576 55 H23 1.6409 3.1498 4.1799 H 1 <0> 0.0694 56 H24 -1.9245 -0.0838 3.8570 H 1 <0> 0.0594 57 H25 -2.8301 1.4234 3.6265 H 1 <0> 0.0633 58 H26 -1.8529 0.1397 6.1414 H 1 <0> 0.0570 59 H27 -3.2975 1.1283 5.8569 H 1 <0> 0.0585 60 H28 1.7630 3.1970 6.6975 H 1 <0> 0.0604 61 H29 0.6365 4.0709 5.6314 H 1 <0> 0.0657 62 H30 -0.6229 4.8325 7.3876 H 1 <0> 0.0649 63 H31 0.8438 4.4921 8.3327 H 1 <0> 0.0600 64 H32 -3.3252 0.8800 7.8910 H 1 <0> 0.0688 65 H33 -1.6713 0.4531 8.3884 H 1 <0> 0.0622 66 H34 -3.0963 0.6259 10.3659 H 1 <0> 0.0562 67 H35 -3.6321 2.2453 9.9168 H 1 <0> 0.0726 68 H36 -0.1281 3.6958 10.4349 H 1 <0> 0.0631 69 H37 -1.7511 4.1837 9.9274 H 1 <0> 0.0738 70 H38 -2.3816 1.7793 12.4590 H 1 <0> 0.3759 71 H39 -3.8480 3.2333 7.1726 H 1 <0> 0.0530 72 H40 -3.2915 3.7658 8.7773 H 1 <0> 0.0577 73 H41 -2.5926 4.4879 7.3081 H 1 <0> 0.0555 74 H42 -1.7041 3.2071 2.6294 H 1 <0> 0.0594 75 H43 -1.3424 3.6599 4.3124 H 1 <0> 0.0565 76 H44 -0.0369 3.6120 3.1034 H 1 <0> 0.0574 77 O5 0.8757 2.1847 -8.6690 O.3 1 <0> -1.0820 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 47 1 18 9 10 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 50 1 23 10 51 1 24 11 12 2 25 11 13 2 26 11 77 1 27 14 15 1 28 14 20 1 29 14 16 1 30 16 17 1 31 16 52 1 32 16 53 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 25 1 38 18 20 1 39 20 21 1 40 20 39 1 41 21 22 1 42 21 56 1 43 21 57 1 44 22 23 1 45 22 58 1 46 22 59 1 47 23 24 1 48 23 31 1 49 23 25 1 50 25 26 1 51 25 27 1 52 27 28 1 53 27 60 1 54 27 61 1 55 28 29 1 56 28 62 1 57 28 63 1 58 29 30 1 59 29 36 1 60 29 31 1 61 31 32 1 62 31 38 1 63 32 33 1 64 32 64 1 65 32 65 1 66 33 34 1 67 33 66 1 68 33 67 1 69 34 35 1 70 34 36 1 71 34 37 1 72 36 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 @MOLECULE ZINC00164777 18 18 0 0 0 SMALL USER_CHARGES 2-(2-hydroxyphenyl)acetic acid @ATOM 1 C1 -4.0945 -0.3384 -1.1726 C.ar 1 <0> -0.1298 2 C2 -4.5417 -0.8815 0.0179 C.ar 1 <0> -0.1266 3 C3 -3.9510 -0.5136 1.2111 C.ar 1 <0> -0.1473 4 C4 -2.9082 0.4017 1.2144 C.ar 1 <0> 0.1094 5 C5 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0558 6 C6 -3.0592 0.5777 -1.1715 C.ar 1 <0> -0.1057 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1255 8 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4703 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6286 10 O2 -2.3257 0.7655 2.3871 O.3 1 <0> -0.4880 11 H1 -4.5577 -0.6273 -2.1045 H 1 <0> 0.1176 12 H2 -5.3536 -1.5936 0.0148 H 1 <0> 0.1179 13 H3 -4.3008 -0.9378 2.1407 H 1 <0> 0.1207 14 H4 -2.7145 1.0035 -2.1022 H 1 <0> 0.1200 15 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0753 16 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0737 17 H7 -2.7377 1.5315 2.8098 H 1 <0> 0.3775 18 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7750 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 18 1 18 10 17 1 @MOLECULE ZINC00896073 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3725 0.0096 C.ar 1 <0> -0.1433 2 C2 1.1702 2.0890 0.0021 C.ar 1 <0> -0.0683 3 C3 2.3842 1.4319 -0.0130 C.ar 1 <0> -0.1612 4 C4 2.4249 0.0456 -0.0208 C.ar 1 <0> 0.1584 5 C5 1.2254 -0.6850 -0.0132 C.ar 1 <0> -0.2221 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0450 7 C7 1.2541 -2.1526 -0.0218 C.2 1 <0> 0.3842 8 O1 0.2157 -2.7795 -0.0153 O.2 1 <0> -0.4588 9 O2 3.6166 -0.6011 -0.0360 O.3 1 <0> -0.4944 10 H1 -0.9606 1.8969 0.0259 H 1 <0> 0.1330 11 H2 1.1448 3.1687 0.0077 H 1 <0> 0.1335 12 H3 3.3037 1.9982 -0.0191 H 1 <0> 0.1366 13 H4 -0.9252 -0.5577 0.0082 H 1 <0> 0.1379 14 H5 2.1998 -2.6741 -0.0340 H 1 <0> 0.1102 15 H6 3.9710 -0.7934 0.8429 H 1 <0> 0.3992 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 8 2 14 7 14 1 15 9 15 1 @MOLECULE ZINC00388291 14 14 0 0 0 SMALL USER_CHARGES 4-chlorobenzene-1,2-diol @ATOM 1 C1 -1.2195 1.7508 0.0173 C.ar 1 <0> -0.1019 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1177 3 C3 1.1775 1.7845 0.0004 C.ar 1 <0> 0.0861 4 C4 1.1559 3.1762 0.0081 C.ar 1 <0> 0.0941 5 C5 -0.0559 3.8472 0.0233 C.ar 1 <0> -0.1232 6 C6 -1.2415 3.1337 0.0307 C.ar 1 <0> -0.0291 7 Cl1 -2.7595 3.9758 0.0498 Cl 1 <0> -0.0577 8 O1 2.3220 3.8758 0.0012 O.3 1 <0> -0.4826 9 O2 2.3651 1.1217 -0.0150 O.3 1 <0> -0.4849 10 H1 -2.1467 1.1969 0.0184 H 1 <0> 0.1429 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1451 12 H3 -0.0753 4.9270 0.0289 H 1 <0> 0.1453 13 H4 2.6512 4.0829 -0.8842 H 1 <0> 0.3920 14 H5 2.6999 0.9350 -0.9027 H 1 <0> 0.3915 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC24492326 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0268 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3365 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4194 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0886 5 O2 -1.0125 -2.1765 0.0000 O.3 1 <0> -0.7410 6 P1 -2.1646 -3.3011 0.0050 P.3 1 <0> 2.1234 7 O3 -3.1185 -3.0661 1.2254 O.2 1 <0> -1.1852 8 O4 -2.9871 -3.2120 -1.3254 O.3 1 <0> -1.1839 9 O5 -1.5093 -4.7195 0.1198 O.3 1 <0> -1.1620 10 O6 1.3223 1.9974 0.0002 O.3 1 <0> -0.5560 11 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0788 12 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0789 13 H3 -1.8592 -0.5245 0.9070 H 1 <0> 0.0727 14 H4 -1.8762 -0.5150 -0.8728 H 1 <0> 0.0700 15 H5 1.3855 2.9623 0.0047 H 1 <0> 0.3718 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 6 7 2 12 6 8 1 13 6 9 1 14 10 15 1 @MOLECULE ZINC06920406 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0941 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6227 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1846 4 C3 -1.3889 -1.0161 1.7137 C.ar 1 <0> 0.0297 5 C4 -1.9892 -2.2351 1.3999 C.ar 1 <0> 0.1557 6 N2 -3.2219 -2.4965 1.7797 N.ar 1 <0> -0.4368 7 C5 -3.9051 -1.5830 2.4739 C.ar 1 <0> 0.3719 8 C6 -3.2902 -0.3458 2.7901 C.ar 1 <0> -0.0918 9 N3 -2.0425 -0.1038 2.4012 N.ar 1 <0> -0.3728 10 C7 -4.0706 0.6301 3.5527 C.ar 1 <0> 0.5431 11 N4 -5.3055 0.2953 3.9004 N.ar 1 <0> -0.6300 12 C8 -5.8196 -0.8850 3.5693 C.ar 1 <0> 0.6360 13 N5 -5.1609 -1.7987 2.8845 N.ar 1 <0> -0.5986 14 N6 -7.1130 -1.1692 3.9639 N.pl3 1 <0> -0.8100 15 N7 -3.5402 1.8539 3.8976 N.pl3 1 <0> -0.7944 16 C9 0.0000 -0.6928 -1.2059 C.ar 1 <0> 0.2189 17 C10 0.0132 -2.0849 -1.2118 C.ar 1 <0> -0.2116 18 C11 0.0112 -2.7693 -2.4056 C.ar 1 <0> -0.0155 19 C12 -0.0041 -2.0653 -3.6133 C.ar 1 <0> -0.1616 20 C13 -0.0173 -0.6674 -3.6040 C.ar 1 <0> -0.0356 21 C14 -0.0210 0.0112 -2.4068 C.ar 1 <0> -0.1983 22 C15 -0.0058 -2.7960 -4.8948 C.2 1 <0> 0.5487 23 O1 0.0061 -4.0119 -4.9015 O.2 1 <0> -0.5585 24 N8 -0.0205 -2.1158 -6.0583 N.am 1 <0> -0.6789 25 C16 -0.0222 -2.8414 -7.3310 C.3 1 <0> 0.0745 26 H1 0.5768 -3.7469 -7.2338 H 1 <0> 0.0773 27 C17 0.5711 -1.9524 -8.4257 C.3 1 <0> -0.0822 28 C18 2.0446 -1.6789 -8.1177 C.3 1 <0> -0.1766 29 C19 2.6291 -0.8032 -9.1959 C.2 1 <0> 0.4909 30 O2 1.9317 -0.4323 -10.1247 O.co2 1 <0> -0.6980 31 O3 3.7993 -0.4657 -9.1396 O.co2 1 <0> -0.7201 32 C20 -1.4367 -3.2117 -7.6962 C.2 1 <0> 0.4981 33 O4 -2.3634 -2.5041 -7.3399 O.co2 1 <0> -0.6991 34 O5 -1.6542 -4.2188 -8.3480 O.co2 1 <0> -0.7022 35 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0507 36 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0690 37 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0658 38 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.1014 39 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.0950 40 H7 -1.4361 -2.9733 0.8382 H 1 <0> 0.1814 41 H8 -7.6209 -0.5150 4.4689 H 1 <0> 0.4147 42 H9 -7.5132 -2.0229 3.7358 H 1 <0> 0.4190 43 H10 -2.6346 2.0814 3.6347 H 1 <0> 0.4250 44 H11 -4.0722 2.4880 4.4032 H 1 <0> 0.4139 45 H12 0.0253 -2.6282 -0.2785 H 1 <0> 0.1211 46 H13 0.0217 -3.8493 -2.4096 H 1 <0> 0.1354 47 H14 -0.0287 -0.1208 -4.5353 H 1 <0> 0.1292 48 H15 -0.0359 1.0910 -2.3989 H 1 <0> 0.1249 49 H16 -0.0300 -1.1459 -6.0530 H 1 <0> 0.3899 50 H17 0.4888 -2.4573 -9.3882 H 1 <0> 0.0717 51 H18 0.0264 -1.0090 -8.4626 H 1 <0> 0.0594 52 H19 2.1270 -1.1740 -7.1552 H 1 <0> 0.0514 53 H20 2.5893 -2.6223 -8.0808 H 1 <0> 0.0527 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 16 1 7 3 4 1 8 3 38 1 9 3 39 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 40 1 14 6 7 ar 15 7 13 ar 16 7 8 ar 17 8 9 ar 18 8 10 ar 19 10 11 ar 20 10 15 1 21 11 12 ar 22 12 13 ar 23 12 14 1 24 14 41 1 25 14 42 1 26 15 43 1 27 15 44 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 45 1 32 18 19 ar 33 18 46 1 34 19 20 ar 35 19 22 1 36 20 21 ar 37 20 47 1 38 21 48 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 49 1 43 25 26 1 44 25 27 1 45 25 32 1 46 27 28 1 47 27 50 1 48 27 51 1 49 28 29 1 50 28 52 1 51 28 53 1 52 29 30 2 53 29 31 1 54 32 33 2 55 32 34 1 @MOLECULE ZINC01688307 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3930 0.0097 C.ar 1 <0> -0.0880 2 C2 1.1700 2.0954 0.0021 C.ar 1 <0> -0.0708 3 C3 2.3776 1.4198 -0.0135 C.ar 1 <0> -0.0648 4 C4 2.4041 0.0362 -0.0216 C.ar 1 <0> -0.0707 5 C5 1.2251 -0.6794 -0.0138 C.ar 1 <0> -0.0880 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0774 7 C7 -1.2634 -0.7626 0.0105 C.2 1 <0> 0.5164 8 O1 -2.3322 -0.1685 0.0243 O.co2 1 <0> -0.6716 9 O2 -1.2434 -1.9853 0.0038 O.co2 1 <0> -0.6715 10 N1 3.6472 2.1808 -0.0220 N.pl3 1 <0> 0.0430 11 O3 3.6275 3.3896 -0.0153 O.2 1 <0> -0.1757 12 O4 4.7039 1.5935 -0.0356 O.3 1 <0> -0.1758 13 H1 -0.9586 1.9215 0.0260 H 1 <0> 0.1514 14 H2 1.1569 3.1753 0.0081 H 1 <0> 0.1461 15 H3 3.3502 -0.4844 -0.0345 H 1 <0> 0.1461 16 H4 1.2472 -1.7591 -0.0205 H 1 <0> 0.1514 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC16125229 48 47 0 0 0 SMALL USER_CHARGES (2S)-2-amino-5-[[(1R)-1-[[(2R)-2-amino-3-hydroxy-3-oxo-propyl]disulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 0.4432 0.3021 0.4080 C.3 1 <0> -0.1152 2 C2 1.7602 1.0725 0.2952 C.3 1 <0> -0.1505 3 C3 1.4705 2.5441 0.1494 C.2 1 <0> 0.5238 4 O1 0.3235 2.9380 0.1369 O.2 1 <0> -0.5173 5 N1 2.4859 3.4226 0.0328 N.am 1 <0> -0.7105 6 C4 2.2042 4.8532 -0.1090 C.3 1 <0> 0.1303 7 H1 1.3231 5.1101 0.4790 H 1 <0> 0.1318 8 C5 3.4038 5.6611 0.3903 C.3 1 <0> -0.1012 9 S1 3.7084 5.2750 2.1364 S.3 1 <0> -0.1538 10 S2 4.4117 3.3497 2.1031 S.3 1 <0> -0.1231 11 C6 6.1887 3.5369 1.7902 C.3 1 <0> -0.1164 12 C7 6.8886 3.9831 3.0754 C.3 1 <0> -0.0126 13 H2 6.6517 3.2859 3.8790 H 1 <0> 0.1520 14 C8 8.3790 4.0064 2.8537 C.2 1 <0> 0.4584 15 O2 8.9400 5.0525 2.6286 O.co2 1 <0> -0.6065 16 C9 1.9512 5.1741 -1.5595 C.2 1 <0> 0.4972 17 O3 2.0012 4.2943 -2.3928 O.2 1 <0> -0.5385 18 N2 1.6693 6.4387 -1.9307 N.am 1 <0> -0.6965 19 C10 1.4233 6.7506 -3.3409 C.3 1 <0> 0.0754 20 C11 1.1335 8.2222 -3.4867 C.2 1 <0> 0.4592 21 O4 1.1326 8.9372 -2.5127 O.co2 1 <0> -0.6362 22 C12 0.7374 -1.1921 0.5561 C.3 1 <0> -0.0154 23 H3 1.4063 -1.3486 1.4023 H 1 <0> 0.1396 24 C13 -0.5516 -1.9370 0.7901 C.2 1 <0> 0.4590 25 O5 -1.0897 -2.5152 -0.1242 O.co2 1 <0> -0.6160 26 H4 -0.1528 0.4679 -0.4894 H 1 <0> 0.0934 27 H5 -0.1088 0.6519 1.2804 H 1 <0> 0.1201 28 H6 2.3562 0.9067 1.1927 H 1 <0> 0.1077 29 H7 2.3122 0.7226 -0.5772 H 1 <0> 0.0862 30 H8 3.4033 3.1076 0.0428 H 1 <0> 0.4042 31 H9 4.2849 5.4043 -0.1977 H 1 <0> 0.1115 32 H10 3.1942 6.7256 0.2848 H 1 <0> 0.1505 33 H11 6.6026 2.5830 1.4634 H 1 <0> 0.1634 34 H12 6.3439 4.2855 1.0132 H 1 <0> 0.1137 35 H13 6.5367 5.9711 2.6724 H 1 <0> 0.4335 36 H14 5.4705 5.3078 3.7629 H 1 <0> 0.4179 37 H15 1.6293 7.1423 -1.2643 H 1 <0> 0.4066 38 H16 2.3044 6.4937 -3.9288 H 1 <0> 0.0752 39 H17 0.5687 6.1750 -3.6966 H 1 <0> 0.0757 40 H18 1.6375 -2.6589 -0.5737 H 1 <0> 0.4327 41 H19 0.7739 -1.5557 -1.4699 H 1 <0> 0.4366 42 O6 9.0832 2.8649 2.9062 O.co2 1 <0> -0.6962 43 N3 6.4432 5.3337 3.4614 N.4 1 <0> -0.6271 44 H20 7.0252 5.6724 4.2365 H 1 <0> 0.4397 45 O7 0.8765 8.7388 -4.6986 O.co2 1 <0> -0.7511 46 O8 -1.1017 -1.9583 2.0143 O.co2 1 <0> -0.7027 47 N4 1.3949 -1.6743 -0.6712 N.4 1 <0> -0.6280 48 H21 2.2523 -1.1322 -0.8301 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 22 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 30 1 12 6 7 1 13 6 8 1 14 6 16 1 15 8 9 1 16 8 31 1 17 8 32 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 33 1 22 11 34 1 23 12 13 1 24 12 14 1 25 12 43 1 26 14 15 2 27 14 42 1 28 16 17 2 29 16 18 am 30 18 19 1 31 18 37 1 32 19 20 1 33 19 38 1 34 19 39 1 35 20 21 2 36 20 45 1 37 22 23 1 38 22 24 1 39 22 47 1 40 24 25 2 41 24 46 1 42 35 43 1 43 36 43 1 44 40 47 1 45 41 47 1 46 43 44 1 47 47 48 1 @MOLECULE ZINC03870207 23 23 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 -2.4216 0.4568 0.5372 C.3 1 <0> 0.0984 2 C2 -1.4369 -0.5647 -0.0353 C.3 1 <0> 0.0784 3 H1 -1.4944 -1.4997 0.5220 H 1 <0> 0.0819 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0876 5 H2 0.5370 -0.3826 0.8731 H 1 <0> 0.0749 6 C4 0.6471 -0.5296 -1.2999 C.3 1 <0> 0.0410 7 H3 1.4994 -1.1699 -1.0725 H 1 <0> 0.0709 8 C5 -0.4835 -1.3457 -1.9723 C.3 1 <0> 0.2786 9 H4 -0.3948 -2.4004 -1.7121 H 1 <0> 0.0593 10 O1 -1.7065 -0.7964 -1.4352 O.3 1 <0> -0.3517 11 O2 -0.4445 -1.1793 -3.3911 O.3 1 <0> -0.7258 12 P1 -0.9959 -2.2885 -4.4195 P.3 1 <0> 2.1213 13 O3 -2.4026 -2.6103 -4.0905 O.2 1 <0> -1.1518 14 O4 1.0457 0.5586 -2.1359 O.3 1 <0> -0.5431 15 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5405 16 O6 -3.7260 -0.1231 0.6014 O.3 1 <0> -0.5644 17 H5 -2.1031 0.7468 1.5385 H 1 <0> 0.0517 18 H6 -2.4465 1.3370 -0.1053 H 1 <0> 0.0634 19 H7 1.4570 0.2857 -2.9674 H 1 <0> 0.3923 20 H8 0.8606 1.8301 0.0037 H 1 <0> 0.3767 21 H9 -4.4030 0.4696 0.9557 H 1 <0> 0.3700 22 O7 -0.9138 -1.7154 -5.9218 O.3 1 <0> -1.1730 23 O8 -0.0994 -3.6208 -4.3035 O.3 1 <0> -1.1962 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 22 1 20 12 23 1 21 14 19 1 22 15 20 1 23 16 21 1 @MOLECULE ZINC03870208 23 23 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 1.3180 3.7261 1.2973 C.3 1 <0> 0.0918 2 C2 1.1719 3.0997 -0.0910 C.3 1 <0> 0.0826 3 H1 0.2194 3.3841 -0.5382 H 1 <0> 0.0832 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0835 5 H2 1.8473 1.2693 0.8858 H 1 <0> 0.0836 6 C4 2.0556 1.1676 -1.2826 C.3 1 <0> 0.0431 7 H3 1.4471 0.5140 -1.9076 H 1 <0> 0.0754 8 C5 2.3149 2.5141 -1.9940 C.3 1 <0> 0.2786 9 H4 1.5376 2.7086 -2.7331 H 1 <0> 0.0651 10 O1 2.2670 3.5025 -0.9421 O.3 1 <0> -0.3519 11 O2 3.6024 2.5093 -2.6140 O.3 1 <0> -0.7263 12 P1 3.9371 3.3487 -3.9465 P.3 1 <0> 2.1197 13 O3 2.9759 2.9867 -5.0121 O.2 1 <0> -1.1603 14 O4 3.2909 0.5316 -0.9490 O.3 1 <0> -0.5531 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5564 16 O6 1.0937 5.1347 1.2103 O.3 1 <0> -0.5572 17 H5 0.5878 3.2830 1.9744 H 1 <0> 0.0560 18 H6 2.3234 3.5409 1.6754 H 1 <0> 0.0559 19 H7 3.8148 0.2630 -1.7161 H 1 <0> 0.3945 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3789 21 H9 1.1705 5.5981 2.0556 H 1 <0> 0.3716 22 O7 3.8217 4.9235 -3.6319 O.3 1 <0> -1.1862 23 O8 5.4329 3.0071 -4.4343 O.3 1 <0> -1.1721 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 22 1 20 12 23 1 21 14 19 1 22 15 20 1 23 16 21 1 @MOLECULE ZINC03870209 23 23 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 3.6136 0.5747 0.0500 C.3 1 <0> 0.0944 2 C2 2.1612 0.6496 0.5251 C.3 1 <0> 0.0874 3 H1 2.1118 0.6064 1.6131 H 1 <0> 0.0902 4 C3 1.4767 1.9366 -0.0016 C.3 1 <0> 0.0831 5 H2 1.6602 2.7768 0.6681 H 1 <0> 0.0829 6 C4 -0.0188 1.5368 0.0105 C.3 1 <0> 0.0487 7 H3 -0.5224 1.9164 -0.8785 H 1 <0> 0.0714 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2688 9 H4 -0.5361 -0.3772 -0.8693 H 1 <0> 0.0838 10 O1 1.3788 -0.4124 -0.0619 O.3 1 <0> -0.3511 11 O2 -0.5982 -0.5047 1.1983 O.3 1 <0> -0.7441 12 P1 -1.3744 -1.9136 1.2666 P.3 1 <0> 2.1267 13 O3 -0.4837 -2.9916 0.7815 O.2 1 <0> -1.1552 14 O4 -0.6566 2.0218 1.1937 O.3 1 <0> -0.5477 15 O5 1.9128 2.2397 -1.3283 O.3 1 <0> -0.5490 16 O6 4.2216 -0.6129 0.5619 O.3 1 <0> -0.5579 17 H5 3.6390 0.5553 -1.0395 H 1 <0> 0.0599 18 H6 4.1593 1.4466 0.4107 H 1 <0> 0.0492 19 H7 -1.5808 1.7510 1.2816 H 1 <0> 0.3942 20 H8 1.4477 2.9836 -1.7349 H 1 <0> 0.3741 21 H9 5.1455 -0.7261 0.2999 H 1 <0> 0.3677 22 O7 -1.8038 -2.2165 2.7884 O.3 1 <0> -1.1773 23 O8 -2.6899 -1.8471 0.3408 O.3 1 <0> -1.2002 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 22 1 20 12 23 1 21 14 19 1 22 15 20 1 23 16 21 1 @MOLECULE ZINC00389562 22 21 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-isopropyl-butanedioic acid @ATOM 1 C1 0.2936 1.7499 2.5074 C.3 1 <0> -0.1295 2 C2 -0.4730 2.2281 1.2726 C.3 1 <0> -0.0734 3 C3 -0.2259 3.7239 1.0665 C.3 1 <0> -0.1418 4 C4 0.0098 1.4572 0.0424 C.3 1 <0> 0.1201 5 C5 -0.7443 1.9476 -1.1952 C.3 1 <0> -0.1695 6 C6 -2.2151 1.6622 -1.0331 C.2 1 <0> 0.4646 7 O1 -2.6055 1.0226 -0.0853 O.co2 1 <0> -0.6209 8 C7 1.4873 1.6863 -0.1461 C.2 1 <0> 0.4484 9 O2 1.8737 2.5525 -0.8947 O.co2 1 <0> -0.6462 10 O3 -0.2359 0.0618 0.2280 O.3 1 <0> -0.5312 11 H1 1.3597 1.9257 2.3638 H 1 <0> 0.0620 12 H2 -0.0504 2.2992 3.3838 H 1 <0> 0.0241 13 H3 0.1175 0.6843 2.6542 H 1 <0> 0.0530 14 H4 -1.5391 2.0524 1.4162 H 1 <0> 0.0895 15 H5 0.8261 3.8898 0.8344 H 1 <0> 0.0588 16 H6 -0.8410 4.0835 0.2416 H 1 <0> 0.0515 17 H7 -0.4867 4.2640 1.9766 H 1 <0> 0.0380 18 H8 -0.5931 3.0208 -1.3112 H 1 <0> 0.0727 19 H9 -0.3689 1.4303 -2.0782 H 1 <0> 0.0518 20 H10 0.0458 -0.4895 -0.5149 H 1 <0> 0.3495 21 O4 -3.0915 2.1185 -1.9417 O.co2 1 <0> -0.8023 22 O5 2.3741 0.9282 0.5176 O.co2 1 <0> -0.7691 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 8 1 13 4 10 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 2 18 6 21 1 19 8 9 2 20 8 22 1 21 10 20 1 @MOLECULE ZINC13537638 19 20 0 0 0 SMALL USER_CHARGES 3-hydroxy-1H-quinolin-4-one @ATOM 1 C1 3.5160 3.5363 -0.0126 C.ar 1 <0> -0.1667 2 C2 2.2931 4.1937 0.0026 C.ar 1 <0> -0.0501 3 C3 1.1129 3.4837 0.0101 C.ar 1 <0> -0.1809 4 C4 1.1450 2.0916 0.0024 C.ar 1 <0> 0.2053 5 C5 2.3869 1.4318 -0.0136 C.ar 1 <0> -0.2050 6 C6 3.5707 2.1709 -0.0209 C.ar 1 <0> -0.0225 7 C7 2.4006 -0.0402 -0.0216 C.2 1 <0> 0.4194 8 O1 3.4514 -0.6608 -0.0358 O.2 1 <0> -0.4758 9 C8 1.1530 -0.7131 -0.0128 C.2 1 <0> -0.0365 10 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0480 11 N1 -0.0163 1.3541 0.0095 N.pl3 1 <0> -0.6128 12 H1 -0.9912 1.8634 0.0215 H 1 <0> 0.4471 13 O2 1.1138 -2.0742 -0.0198 O.3 1 <0> -0.4883 14 H2 4.4317 4.1090 -0.0183 H 1 <0> 0.1314 15 H3 2.2670 5.2733 0.0083 H 1 <0> 0.1325 16 H4 0.1668 4.0044 0.0216 H 1 <0> 0.1337 17 H5 4.5254 1.6661 -0.0327 H 1 <0> 0.1382 18 H6 -0.9372 -0.5371 0.0078 H 1 <0> 0.1604 19 H7 0.1458 -2.5966 -0.0130 H 1 <0> 0.4225 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 10 18 1 19 11 12 1 20 13 19 1 @MOLECULE ZINC16343276 22 23 0 0 0 SMALL USER_CHARGES 3-hydroxy-2-methyl-1H-quinolin-4-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1199 2 C2 -0.0184 1.5028 0.0103 C.2 1 <0> 0.1406 3 C3 1.1574 2.1700 0.0027 C.2 1 <0> -0.0514 4 C4 1.1687 3.5873 0.0101 C.2 1 <0> 0.3902 5 O1 2.2187 4.2094 0.0034 O.2 1 <0> -0.5014 6 C5 -0.1280 4.2842 0.0257 C.ar 1 <0> -0.2103 7 C6 -0.2052 5.6777 0.0334 C.ar 1 <0> -0.0238 8 C7 -1.4281 6.2875 0.0474 C.ar 1 <0> -0.1673 9 C8 -2.5933 5.5323 0.0537 C.ar 1 <0> -0.0502 10 C9 -2.5397 4.1562 0.0463 C.ar 1 <0> -0.1801 11 C10 -1.3043 3.5136 0.0324 C.ar 1 <0> 0.2035 12 N1 -1.2175 2.1407 0.0196 N.pl3 1 <0> -0.6074 13 H1 -2.1505 1.5580 0.0170 H 1 <0> 0.4482 14 O2 2.3313 1.4801 -0.0118 O.3 1 <0> -0.5003 15 H2 1.0441 -0.3566 -0.0050 H 1 <0> 0.0992 16 H3 -0.5158 -0.3729 -0.8957 H 1 <0> 0.0791 17 H4 -0.5070 -0.3827 0.9006 H 1 <0> 0.0791 18 H5 0.6971 6.2712 0.0278 H 1 <0> 0.1369 19 H6 -1.4887 7.3658 0.0533 H 1 <0> 0.1306 20 H7 -3.5519 6.0295 0.0648 H 1 <0> 0.1325 21 H8 -3.4518 3.5779 0.0509 H 1 <0> 0.1341 22 H9 3.2881 2.0227 -0.0180 H 1 <0> 0.4381 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 1 22 12 13 1 23 14 22 1 @MOLECULE ZINC03870222 45 44 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-(carboxymethylcarbamoyl)-2-(2-hydroxypropanoylsulfanyl)ethyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 5.1861 6.7482 5.1501 C.3 1 <0> -0.1846 2 C2 6.0962 6.1159 4.0952 C.3 1 <0> 0.1007 3 H1 6.1716 5.1334 4.2657 H 1 <0> 0.1200 4 C3 5.5115 6.3446 2.7252 C.2 1 <0> 0.2891 5 O1 6.1023 7.0345 1.9209 O.2 1 <0> -0.4309 6 S1 4.0135 5.6308 2.3037 S.3 1 <0> -0.1096 7 C4 3.8404 6.2412 0.6086 C.3 1 <0> -0.1118 8 C5 2.5343 5.7167 0.0086 C.3 1 <0> 0.1459 9 H2 1.6933 6.0654 0.6079 H 1 <0> 0.1282 10 C6 2.3902 6.2249 -1.4028 C.2 1 <0> 0.5023 11 O2 2.3118 5.4407 -2.3247 O.2 1 <0> -0.5418 12 N1 2.3484 7.5509 -1.6407 N.am 1 <0> -0.6961 13 C7 2.2083 8.0449 -3.0127 C.3 1 <0> 0.0761 14 C8 2.1878 9.5517 -3.0044 C.2 1 <0> 0.4592 15 O3 2.2808 10.1515 -1.9596 O.co2 1 <0> -0.6344 16 N2 2.5542 4.2519 0.0005 N.am 1 <0> -0.7061 17 C9 1.3963 3.5622 0.0079 C.2 1 <0> 0.5215 18 O4 0.3379 4.1542 0.0211 O.2 1 <0> -0.5193 19 C10 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1493 20 C11 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1122 21 C12 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0159 22 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.1398 23 C13 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4560 24 O5 -2.0063 -0.9018 -0.8420 O.co2 1 <0> -0.6173 25 O6 7.3928 6.7124 4.1653 O.3 1 <0> -0.5397 26 H4 4.1971 6.2932 5.0966 H 1 <0> 0.0827 27 H5 5.6090 6.5828 6.1410 H 1 <0> 0.0825 28 H6 5.1039 7.8191 4.9643 H 1 <0> 0.0690 29 H7 4.6814 5.8925 0.0092 H 1 <0> 0.1095 30 H8 3.8256 7.3311 0.6146 H 1 <0> 0.1231 31 H9 2.4111 8.1781 -0.9034 H 1 <0> 0.4078 32 H10 3.0493 7.6962 -3.6121 H 1 <0> 0.0747 33 H11 1.2778 7.6713 -3.4402 H 1 <0> 0.0756 34 H12 3.4007 3.7784 -0.0101 H 1 <0> 0.4049 35 H13 1.9439 1.6943 0.8826 H 1 <0> 0.1077 36 H14 1.9269 1.7038 -0.8972 H 1 <0> 0.0868 37 H15 -0.5459 1.8868 -0.8726 H 1 <0> 0.0928 38 H16 -0.5289 1.8773 0.9072 H 1 <0> 0.1206 39 H17 0.0411 -0.1584 -2.0506 H 1 <0> 0.4365 40 H18 1.5468 -0.1960 -1.3453 H 1 <0> 0.4180 41 H19 7.3956 7.6668 4.0096 H 1 <0> 0.3865 42 O7 2.0664 10.2277 -4.1577 O.co2 1 <0> -0.7535 43 O8 -1.9907 -0.5743 1.3433 O.co2 1 <0> -0.7028 44 N3 0.5798 -0.5040 -1.2580 N.4 1 <0> -0.6274 45 H20 0.5539 -1.5304 -1.2574 H 1 <0> 0.4350 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 5 2 9 4 6 1 10 6 7 1 11 7 8 1 12 7 29 1 13 7 30 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 2 18 10 12 am 19 12 13 1 20 12 31 1 21 13 14 1 22 13 32 1 23 13 33 1 24 14 15 2 25 14 42 1 26 16 17 am 27 16 34 1 28 17 18 2 29 17 19 1 30 19 20 1 31 19 35 1 32 19 36 1 33 20 21 1 34 20 37 1 35 20 38 1 36 21 22 1 37 21 23 1 38 21 44 1 39 23 24 2 40 23 43 1 41 25 41 1 42 39 44 1 43 40 44 1 44 44 45 1 @MOLECULE ZINC00896658 22 21 0 0 0 SMALL USER_CHARGES 3-amidino-1,1-dimethyl-guanidine @ATOM 1 C1 3.7311 2.4418 -0.0196 C.3 1 <0> 0.0391 2 N1 2.4725 1.6921 -0.0103 N.pl3 1 <0> -0.5116 3 C2 2.4924 0.2272 -0.0162 C.3 1 <0> 0.0295 4 C3 1.2729 2.3631 0.0040 C.cat 1 <0> 0.7266 5 N2 0.0878 1.6572 0.0129 N.pl3 1 <0> -0.6427 6 C4 -1.1160 2.3306 0.0215 C.cat 1 <0> 0.7666 7 N3 -2.2970 1.6272 0.0246 N.pl3 1 <0> -0.7408 8 H1 4.0533 2.6238 1.0056 H 1 <0> 0.1163 9 H2 4.4937 1.8651 -0.5432 H 1 <0> 0.1340 10 H3 3.5829 3.3944 -0.5284 H 1 <0> 0.0997 11 H4 1.9749 -0.1396 -0.9025 H 1 <0> 0.1056 12 H5 3.5248 -0.1221 -0.0276 H 1 <0> 0.1394 13 H6 1.9923 -0.1465 0.8773 H 1 <0> 0.1057 14 H7 2.0355 4.2509 0.0039 H 1 <0> 0.4668 15 H8 0.1010 0.6873 0.0089 H 1 <0> 0.4715 16 H9 -1.9296 4.1969 0.0329 H 1 <0> 0.4717 17 H10 -2.2839 0.6573 0.0207 H 1 <0> 0.4564 18 H11 -3.1436 2.1007 0.0306 H 1 <0> 0.4619 19 N4 1.1870 3.6846 0.0100 N.pl3 1 <0> -0.8061 20 H12 0.2665 4.1392 0.0208 H 1 <0> 0.4540 21 N5 -1.0661 3.6539 0.0265 N.pl3 1 <0> -0.8012 22 H13 -0.1582 4.1334 0.0239 H 1 <0> 0.4575 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 3 11 1 8 3 12 1 9 3 13 1 10 4 5 1 11 4 19 2 12 5 6 1 13 5 15 1 14 6 7 1 15 6 21 2 16 7 17 1 17 7 18 1 18 14 19 1 19 16 21 1 20 19 20 1 21 21 22 1 @MOLECULE ZINC00164683 14 14 0 0 0 SMALL USER_CHARGES 3-fluorobenzene-1,2-diol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0809 2 C2 1.2068 -0.6824 -0.0126 C.ar 1 <0> -0.1412 3 C3 2.3998 0.0227 -0.0202 C.ar 1 <0> 0.1103 4 C4 2.3828 1.4136 -0.0131 C.ar 1 <0> 0.0442 5 C5 1.1713 2.0890 0.0021 C.ar 1 <0> 0.0900 6 C6 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.1487 7 F1 1.1507 3.4398 0.0091 F 1 <0> -0.1278 8 O1 3.5517 2.1098 -0.0209 O.3 1 <0> -0.4767 9 O2 3.5850 -0.6440 -0.0342 O.3 1 <0> -0.4827 10 H1 -0.9265 -0.5555 0.0079 H 1 <0> 0.1433 11 H2 1.2181 -1.7623 -0.0186 H 1 <0> 0.1421 12 H3 -0.9598 1.9042 0.0169 H 1 <0> 0.1446 13 H4 3.8810 2.3156 -0.9065 H 1 <0> 0.3901 14 H5 3.9198 -0.8327 -0.9216 H 1 <0> 0.3932 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC03824921 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -6.6564 7.8150 0.2778 C.3 1 <0> -0.1190 2 C2 -5.8205 6.5686 -0.0198 C.3 1 <0> -0.1129 3 C3 -4.7182 6.4307 1.0322 C.3 1 <0> -0.1101 4 C4 -6.7056 5.3495 0.0174 C.ar 1 <0> -0.0155 5 C5 -8.0550 5.4830 0.2862 C.ar 1 <0> -0.1233 6 C6 -8.8669 4.3647 0.3202 C.ar 1 <0> -0.1124 7 C7 -8.3296 3.1130 0.0850 C.ar 1 <0> -0.1564 8 C8 -6.9804 2.9796 -0.1847 C.ar 1 <0> -0.1120 9 C9 -6.1692 4.0983 -0.2230 C.ar 1 <0> -0.1053 10 C10 -9.2145 1.8938 0.1231 C.3 1 <0> 0.1599 11 H1 -10.2422 2.1838 -0.0955 H 1 <0> 0.1043 12 C11 -9.1485 1.2590 1.5136 C.3 1 <0> -0.1440 13 C12 -10.1401 0.0964 1.5911 C.3 1 <0> -0.1457 14 C13 -10.0741 -0.5385 2.9816 C.3 1 <0> -0.0108 15 N1 -11.0262 -1.6547 3.0560 N.4 1 <0> -0.3822 16 C14 -10.6170 -2.7080 2.1192 C.3 1 <0> -0.0118 17 C15 -11.6492 -3.8376 2.1334 C.3 1 <0> -0.1367 18 C16 -11.7431 -4.4181 3.5474 C.3 1 <0> -0.1205 19 C17 -12.0977 -3.2956 4.5269 C.3 1 <0> -0.1473 20 C18 -11.0489 -2.1861 4.4240 C.3 1 <0> -0.0029 21 C19 -12.8299 -5.4944 3.5874 C.3 1 <0> 0.2357 22 C20 -12.4481 -6.6282 2.6710 C.ar 1 <0> -0.0819 23 C21 -11.1932 -7.2004 2.7652 C.ar 1 <0> -0.1147 24 C22 -10.8430 -8.2404 1.9246 C.ar 1 <0> -0.1179 25 C23 -11.7477 -8.7085 0.9901 C.ar 1 <0> -0.1107 26 C24 -13.0029 -8.1369 0.8966 C.ar 1 <0> -0.1187 27 C25 -13.3546 -7.0997 1.7401 C.ar 1 <0> -0.0905 28 C26 -12.9720 -6.0126 4.9954 C.ar 1 <0> -0.1185 29 C27 -11.8510 -6.3977 5.7066 C.ar 1 <0> -0.1127 30 C28 -11.9814 -6.8730 6.9981 C.ar 1 <0> -0.1159 31 C29 -13.2328 -6.9628 7.5785 C.ar 1 <0> -0.1116 32 C30 -14.3537 -6.5768 6.8676 C.ar 1 <0> -0.1137 33 C31 -14.2229 -6.0974 5.5777 C.ar 1 <0> -0.1070 34 O1 -14.0722 -4.9331 3.1587 O.3 1 <0> -0.5406 35 O2 -8.7680 0.9504 -0.8529 O.3 1 <0> -0.5575 36 C32 -5.1978 6.6958 -1.3862 C.2 1 <0> 0.5082 37 O3 -4.1268 6.1622 -1.6201 O.co2 1 <0> -0.6888 38 O4 -5.7650 7.3323 -2.2578 O.co2 1 <0> -0.6871 39 H2 -6.0162 8.6968 0.2509 H 1 <0> 0.0509 40 H3 -7.4418 7.9132 -0.4717 H 1 <0> 0.0605 41 H4 -7.1068 7.7230 1.2661 H 1 <0> 0.0375 42 H5 -5.1686 6.3387 2.0206 H 1 <0> 0.0347 43 H6 -4.1226 5.5427 0.8203 H 1 <0> 0.0586 44 H7 -4.0780 7.3125 1.0054 H 1 <0> 0.0516 45 H8 -8.4748 6.4609 0.4700 H 1 <0> 0.1268 46 H9 -9.9210 4.4689 0.5310 H 1 <0> 0.1139 47 H10 -6.5605 2.0016 -0.3682 H 1 <0> 0.1110 48 H11 -5.1158 3.9945 -0.4374 H 1 <0> 0.1312 49 H12 -8.1397 0.8889 1.6966 H 1 <0> 0.0782 50 H13 -9.4039 2.0050 2.2661 H 1 <0> 0.0851 51 H14 -11.1489 0.4664 1.4081 H 1 <0> 0.0864 52 H15 -9.8848 -0.6497 0.8386 H 1 <0> 0.0935 53 H16 -9.0653 -0.9085 3.1645 H 1 <0> 0.1287 54 H17 -10.3295 0.2076 3.7341 H 1 <0> 0.1304 55 H18 -10.5475 -2.2926 1.1138 H 1 <0> 0.1364 56 H19 -9.6449 -3.1010 2.4170 H 1 <0> 0.1273 57 H20 -12.6217 -3.4458 1.8354 H 1 <0> 0.0967 58 H21 -11.3427 -4.6195 1.4385 H 1 <0> 0.1138 59 H22 -10.7846 -4.8559 3.8261 H 1 <0> 0.1001 60 H23 -13.0795 -2.8926 4.2786 H 1 <0> 0.0881 61 H24 -12.1118 -3.6901 5.5429 H 1 <0> 0.1161 62 H25 -10.0676 -2.5902 4.6727 H 1 <0> 0.1285 63 H26 -11.2983 -1.3854 5.1203 H 1 <0> 0.1316 64 H27 -10.4864 -6.8347 3.4953 H 1 <0> 0.1189 65 H28 -9.8624 -8.6870 1.9977 H 1 <0> 0.1258 66 H29 -11.4739 -9.5205 0.3329 H 1 <0> 0.1255 67 H30 -13.7096 -8.5024 0.1663 H 1 <0> 0.1259 68 H31 -14.3366 -6.6556 1.6695 H 1 <0> 0.1325 69 H32 -10.8733 -6.3276 5.2531 H 1 <0> 0.1200 70 H33 -11.1056 -7.1746 7.5535 H 1 <0> 0.1256 71 H34 -13.3347 -7.3348 8.5873 H 1 <0> 0.1257 72 H35 -15.3314 -6.6472 7.3210 H 1 <0> 0.1263 73 H36 -15.0983 -5.7923 5.0236 H 1 <0> 0.1295 74 H37 -14.3800 -4.1963 3.7042 H 1 <0> 0.3776 75 H38 -7.8592 0.6476 -0.7203 H 1 <0> 0.3760 76 H39 -11.9477 -1.3266 2.8083 H 1 <0> 0.4219 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 36 1 8 3 42 1 9 3 43 1 10 3 44 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 45 1 15 6 7 ar 16 6 46 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 47 1 21 9 48 1 22 10 11 1 23 10 12 1 24 10 35 1 25 12 13 1 26 12 49 1 27 12 50 1 28 13 14 1 29 13 51 1 30 13 52 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 20 1 35 15 16 1 36 15 76 1 37 16 17 1 38 16 55 1 39 16 56 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 21 1 45 18 59 1 46 19 20 1 47 19 60 1 48 19 61 1 49 20 62 1 50 20 63 1 51 21 22 1 52 21 28 1 53 21 34 1 54 22 27 ar 55 22 23 ar 56 23 24 ar 57 23 64 1 58 24 25 ar 59 24 65 1 60 25 26 ar 61 25 66 1 62 26 27 ar 63 26 67 1 64 27 68 1 65 28 33 ar 66 28 29 ar 67 29 30 ar 68 29 69 1 69 30 31 ar 70 30 70 1 71 31 32 ar 72 31 71 1 73 32 33 ar 74 32 72 1 75 33 73 1 76 34 74 1 77 35 75 1 78 36 37 2 79 36 38 1 @MOLECULE ZINC03870234 21 21 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxycyclohexene-1-carboxylic acid @ATOM 1 C1 1.3722 3.4774 -0.1885 C.3 1 <0> -0.1019 2 C2 1.4200 1.9596 -0.0010 C.3 1 <0> 0.1168 3 H1 1.9060 1.7227 0.9455 H 1 <0> 0.0620 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1250 5 H2 -0.5500 1.7886 -0.8687 H 1 <0> 0.0702 6 C4 -0.7113 1.9225 1.2795 C.3 1 <0> 0.1138 7 H3 -0.2891 1.4127 2.1455 H 1 <0> 0.0705 8 C5 -0.5147 3.4029 1.4293 C.2 1 <0> -0.1921 9 C6 0.4063 4.0880 0.7847 C.2 1 <0> -0.1201 10 C7 0.4941 5.5338 1.0326 C.2 1 <0> 0.4799 11 O1 -0.2711 6.0639 1.8140 O.co2 1 <0> -0.6327 12 O2 -2.1088 1.6356 1.1989 O.3 1 <0> -0.5658 13 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5550 14 O4 2.1465 1.3618 -1.0765 O.3 1 <0> -0.5553 15 H4 2.3655 3.8937 -0.0210 H 1 <0> 0.0914 16 H5 1.0535 3.7060 -1.2055 H 1 <0> 0.0847 17 H6 -1.1667 3.9370 2.1046 H 1 <0> 0.1252 18 H7 -2.6146 1.9235 1.9712 H 1 <0> 0.3834 19 H8 -0.8759 -0.4094 0.0082 H 1 <0> 0.3776 20 H9 3.0653 1.6562 -1.1421 H 1 <0> 0.3777 21 O5 1.4233 6.2720 0.3934 O.co2 1 <0> -0.7554 @BOND 1 1 9 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 17 1 16 9 10 1 17 10 11 2 18 10 21 1 19 12 18 1 20 13 19 1 21 14 20 1 @MOLECULE ZINC03870235 21 21 0 0 0 SMALL USER_CHARGES 3,4,5-trihydroxycyclohexene-1-carboxylic acid @ATOM 1 C1 1.2203 2.1637 0.0020 C.3 1 <0> -0.1011 2 C2 2.4366 1.3298 0.4100 C.3 1 <0> 0.1152 3 H1 3.3502 1.8954 0.2266 H 1 <0> 0.0679 4 C3 2.4492 0.0450 -0.4274 C.3 1 <0> 0.1248 5 H2 2.3622 0.2960 -1.4845 H 1 <0> 0.0761 6 C4 1.2609 -0.8216 -0.0053 C.3 1 <0> 0.1154 7 H3 1.4411 -1.2164 0.9946 H 1 <0> 0.0767 8 C5 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1788 9 C6 -0.0158 1.3122 0.0093 C.2 1 <0> -0.1246 10 C7 -1.3212 1.9869 0.0190 C.2 1 <0> 0.4801 11 O1 -2.3443 1.3310 0.0202 O.co2 1 <0> -0.6348 12 O2 1.1158 -1.9065 -0.9239 O.3 1 <0> -0.5727 13 O3 3.6673 -0.6659 -0.1976 O.3 1 <0> -0.5606 14 O4 2.3478 0.9980 1.7971 O.3 1 <0> -0.5570 15 H4 1.3768 2.5650 -0.9992 H 1 <0> 0.0829 16 H5 1.0954 2.9880 0.7041 H 1 <0> 0.0916 17 H6 -0.9435 -0.5258 0.0009 H 1 <0> 0.1204 18 H7 0.3866 -2.5056 -0.7131 H 1 <0> 0.3812 19 H8 3.7352 -1.4979 -0.6856 H 1 <0> 0.3794 20 H9 2.3352 1.7656 2.3851 H 1 <0> 0.3776 21 O5 -1.3839 3.3335 0.0266 O.co2 1 <0> -0.7598 @BOND 1 1 9 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 17 1 16 9 10 1 17 10 11 2 18 10 21 1 19 12 18 1 20 13 19 1 21 14 20 1 @MOLECULE ZINC12958660 11 11 0 0 0 SMALL USER_CHARGES 1H-imidazol-4-amine @ATOM 1 C1 1.2910 1.7696 -0.0008 C.2 1 <0> -0.1418 2 C2 2.0599 0.6576 -0.0141 C.2 1 <0> 0.2799 3 N1 1.2434 -0.4093 -0.0120 N.2 1 <0> -0.5305 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2098 5 N2 -0.0162 1.3451 0.0094 N.pl3 1 <0> -0.5680 6 H1 -0.8291 1.9274 0.0203 H 1 <0> 0.4272 7 N3 3.4639 0.6237 -0.0277 N.pl3 1 <0> -0.8613 8 H2 1.6369 2.7927 0.0011 H 1 <0> 0.1702 9 H3 -0.8678 -0.6442 0.0066 H 1 <0> 0.2097 10 H4 3.9284 -0.2277 -0.0370 H 1 <0> 0.4006 11 H5 3.9690 1.4518 -0.0277 H 1 <0> 0.4042 @BOND 1 1 5 1 2 1 2 2 3 1 8 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 9 1 9 5 6 1 10 7 10 1 11 7 11 1 @MOLECULE ZINC13540829 15 14 0 0 0 SMALL USER_CHARGES (2E,4Z)-4-hydroxy-6-oxo-hexa-2,4-dienoic acid @ATOM 1 C1 2.4158 0.6829 -0.0173 C.2 1 <0> -0.1635 2 C2 2.2931 -0.6602 -0.0234 C.2 1 <0> -0.0772 3 C3 3.4939 -1.5079 -0.0394 C.2 1 <0> 0.4677 4 O1 4.5972 -0.9986 -0.0472 O.co2 1 <0> -0.6217 5 C4 1.2165 1.5295 -0.0013 C.2 1 <0> 0.2534 6 C5 1.3408 2.8887 0.0048 C.2 1 <0> -0.4151 7 C6 0.1920 3.6997 0.0201 C.2 1 <0> 0.3690 8 O2 0.3026 4.9094 0.0255 O.2 1 <0> -0.4918 9 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4557 10 H1 3.3964 1.1355 -0.0243 H 1 <0> 0.1537 11 H2 1.3125 -1.1128 -0.0164 H 1 <0> 0.1189 12 H3 2.3213 3.3413 -0.0022 H 1 <0> 0.1440 13 H4 -0.7885 3.2471 0.0270 H 1 <0> 0.0680 14 H5 -0.7087 1.6791 0.0178 H 1 <0> 0.3980 15 O4 3.3711 -2.8506 -0.0454 O.co2 1 <0> -0.7478 @BOND 1 1 2 2 2 1 5 1 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 15 1 8 5 6 2 9 5 9 1 10 6 7 1 11 6 12 1 12 7 8 2 13 7 13 1 14 9 14 1 @MOLECULE ZINC04654872 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0097 0.8975 1.4152 C.3 1 <0> -0.1824 2 C2 2.4897 1.0452 -0.0161 C.3 1 <0> 0.1428 3 H1 2.3465 0.0575 -0.4544 H 1 <0> 0.0654 4 C3 1.1757 1.7828 0.0004 C.ar 1 <0> -0.0952 5 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0952 6 C5 -1.2185 1.7496 0.0173 C.ar 1 <0> -0.1461 7 C6 -1.2366 3.1368 0.0307 C.ar 1 <0> 0.1062 8 C7 -0.0430 3.8438 0.0236 C.ar 1 <0> -0.1480 9 C8 1.1603 3.1653 0.0084 C.ar 1 <0> -0.0762 10 O1 -2.4216 3.8019 0.0452 O.3 1 <0> -0.5001 11 O2 3.4379 1.7786 -0.7940 O.3 1 <0> -0.5640 12 H2 2.2865 0.3381 2.0086 H 1 <0> 0.0685 13 H3 3.9601 0.3640 1.4033 H 1 <0> 0.0633 14 H4 3.1529 1.8852 1.8535 H 1 <0> 0.0660 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1279 16 H6 -2.1464 1.1970 0.0184 H 1 <0> 0.1309 17 H7 -0.0545 4.9237 0.0295 H 1 <0> 0.1300 18 H8 2.0897 3.7153 0.0025 H 1 <0> 0.1320 19 H9 -2.7727 3.9992 -0.8340 H 1 <0> 0.3919 20 H10 4.3086 1.3616 -0.8484 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE ZINC02566074 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.1819 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1431 3 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.1085 4 C3 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1265 5 C4 -1.2257 2.1766 0.0197 C.ar 1 <0> -0.0967 6 C5 -1.2471 3.5578 0.0331 C.ar 1 <0> -0.1413 7 C6 -0.0559 4.2689 0.0251 C.ar 1 <0> 0.1048 8 C7 1.1542 3.5905 0.0099 C.ar 1 <0> -0.1421 9 C8 1.1702 2.2092 0.0027 C.ar 1 <0> -0.0938 10 O1 -0.0743 5.6278 0.0316 O.3 1 <0> -0.4998 11 O2 -1.0317 -0.4897 -0.8568 O.3 1 <0> -0.5562 12 H2 -1.1950 -0.1768 1.7847 H 1 <0> 0.0605 13 H3 -0.2131 -1.6149 1.4161 H 1 <0> 0.0697 14 H4 0.5606 -0.1546 2.0772 H 1 <0> 0.0690 15 H5 -2.1528 1.6226 0.0207 H 1 <0> 0.1249 16 H6 -2.1903 4.0836 0.0445 H 1 <0> 0.1307 17 H7 2.0828 4.1418 0.0040 H 1 <0> 0.1311 18 H8 2.1119 1.6806 -0.0091 H 1 <0> 0.1292 19 H9 -0.0884 6.0252 -0.8498 H 1 <0> 0.3925 20 H10 -1.9216 -0.2179 -0.5938 H 1 <0> 0.3743 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE ZINC00098166 20 20 0 0 0 SMALL USER_CHARGES 3,4-dimethylbenzoic acid @ATOM 1 C1 -5.0357 4.0193 0.0462 C.3 1 <0> -0.1095 2 C2 -3.7205 3.2836 0.0370 C.ar 1 <0> -0.0980 3 C3 -2.5334 3.9949 0.0352 C.ar 1 <0> -0.1378 4 C4 -1.3262 3.3279 0.0322 C.ar 1 <0> -0.0797 5 C5 -1.3036 1.9317 0.0187 C.ar 1 <0> -0.1166 6 C6 -2.5049 1.2204 0.0206 C.ar 1 <0> -0.0828 7 C7 -3.7054 1.9003 0.0299 C.ar 1 <0> -0.1113 8 C8 -5.0032 1.1342 0.0319 C.3 1 <0> -0.1087 9 C9 -0.0144 1.2105 0.0087 C.2 1 <0> 0.4890 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6329 11 H1 -5.3485 4.1915 1.0760 H 1 <0> 0.0633 12 H2 -4.9204 4.9760 -0.4633 H 1 <0> 0.0593 13 H3 -5.7894 3.4226 -0.4676 H 1 <0> 0.0649 14 H4 -2.5523 5.0747 0.0408 H 1 <0> 0.1145 15 H5 -0.4005 3.8842 0.0357 H 1 <0> 0.1288 16 H6 -2.4945 0.1405 0.0150 H 1 <0> 0.1249 17 H7 -5.3113 0.9440 1.0600 H 1 <0> 0.0632 18 H8 -5.7709 1.7187 -0.4752 H 1 <0> 0.0637 19 H9 -4.8662 0.1859 -0.4877 H 1 <0> 0.0617 20 O2 1.1429 1.8999 0.0013 O.co2 1 <0> -0.7560 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 16 1 15 7 8 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 20 1 @MOLECULE ZINC08197355 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1559 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1067 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2237 4 C4 0.6303 -2.0233 -1.3286 C.3 1 <0> -0.1801 5 C5 0.0783 0.0874 -2.4464 C.1 1 <0> 0.1697 6 N1 -0.4155 0.5387 -3.3645 N.1 1 <0> -0.3731 7 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.3375 8 C6 2.8534 -0.5144 -2.3459 C.3 1 <0> 0.2129 9 H1 2.6921 -1.5774 -2.5248 H 1 <0> 0.0658 10 C7 4.3399 -0.2609 -2.0817 C.3 1 <0> 0.0677 11 H2 4.6667 -0.8620 -1.2333 H 1 <0> 0.0711 12 C8 5.1451 -0.6501 -3.3253 C.3 1 <0> 0.0787 13 H3 5.0287 -1.7170 -3.5158 H 1 <0> 0.0780 14 C9 4.6243 0.1447 -4.5267 C.3 1 <0> 0.0913 15 H4 5.1546 -0.1663 -5.4268 H 1 <0> 0.0724 16 C10 3.1268 -0.1245 -4.6964 C.3 1 <0> 0.1146 17 H5 2.9691 -1.1824 -4.9062 H 1 <0> 0.0765 18 O2 2.4410 0.2300 -3.4939 O.3 1 <0> -0.3616 19 C11 2.5864 0.7122 -5.8578 C.3 1 <0> 0.0905 20 O3 1.2175 0.3751 -6.0912 O.3 1 <0> -0.5606 21 O4 4.8378 1.5401 -4.3049 O.3 1 <0> -0.5279 22 O5 6.5261 -0.3502 -3.1138 O.3 1 <0> -0.5472 23 O6 4.5443 1.1236 -1.7931 O.3 1 <0> -0.5218 24 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0665 25 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0525 26 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0631 27 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0919 28 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0885 29 H11 -0.4163 -2.3257 -1.3639 H 1 <0> 0.0834 30 H12 1.1405 -2.3748 -2.2254 H 1 <0> 0.0666 31 H13 1.1041 -2.4564 -0.4477 H 1 <0> 0.0874 32 H14 2.6627 1.7707 -5.6094 H 1 <0> 0.0663 33 H15 3.1693 0.5067 -6.7557 H 1 <0> 0.0605 34 H16 0.8089 0.8684 -6.8157 H 1 <0> 0.3815 35 H17 5.7663 1.7817 -4.1843 H 1 <0> 0.3841 36 H18 6.9192 -0.8157 -2.3629 H 1 <0> 0.3863 37 H19 4.0593 1.4397 -1.0184 H 1 <0> 0.3808 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 7 8 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 11 1 20 10 12 1 21 10 23 1 22 12 13 1 23 12 14 1 24 12 22 1 25 14 15 1 26 14 16 1 27 14 21 1 28 16 17 1 29 16 18 1 30 16 19 1 31 19 20 1 32 19 32 1 33 19 33 1 34 20 34 1 35 21 35 1 36 22 36 1 37 23 37 1 @MOLECULE ZINC08198840 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1514 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1070 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2200 4 C4 0.0531 0.1104 -2.4933 C.3 1 <0> -0.1763 5 C5 0.6337 -1.9654 -1.3259 C.1 1 <0> 0.1768 6 N1 0.5684 -3.0983 -1.3792 N.1 1 <0> -0.4045 7 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.3339 8 C6 2.8534 -0.5144 -2.3459 C.3 1 <0> 0.2203 9 H1 2.6921 -1.5774 -2.5248 H 1 <0> 0.0559 10 C7 4.3399 -0.2609 -2.0817 C.3 1 <0> 0.0673 11 H2 4.6667 -0.8620 -1.2333 H 1 <0> 0.0695 12 C8 5.1451 -0.6501 -3.3253 C.3 1 <0> 0.0780 13 H3 5.0287 -1.7170 -3.5158 H 1 <0> 0.0771 14 C9 4.6243 0.1447 -4.5267 C.3 1 <0> 0.0922 15 H4 5.1546 -0.1663 -5.4268 H 1 <0> 0.0732 16 C10 3.1268 -0.1245 -4.6964 C.3 1 <0> 0.1074 17 H5 2.9691 -1.1824 -4.9062 H 1 <0> 0.0780 18 O2 2.4410 0.2300 -3.4939 O.3 1 <0> -0.3568 19 C11 2.5864 0.7122 -5.8578 C.3 1 <0> 0.0904 20 O3 1.2175 0.3751 -6.0912 O.3 1 <0> -0.5694 21 O4 4.8378 1.5401 -4.3049 O.3 1 <0> -0.5278 22 O5 6.5261 -0.3502 -3.1138 O.3 1 <0> -0.5468 23 O6 4.5443 1.1236 -1.7931 O.3 1 <0> -0.5202 24 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0673 25 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0643 26 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0621 27 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0795 28 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0877 29 H11 0.1157 1.1974 -2.4422 H 1 <0> 0.0913 30 H12 0.5633 -0.2411 -3.3901 H 1 <0> 0.0961 31 H13 -0.9935 -0.1920 -2.5286 H 1 <0> 0.0681 32 H14 2.6627 1.7707 -5.6094 H 1 <0> 0.0711 33 H15 3.1693 0.5067 -6.7557 H 1 <0> 0.0629 34 H16 0.8090 0.8684 -6.8157 H 1 <0> 0.3844 35 H17 5.7663 1.7817 -4.1843 H 1 <0> 0.3850 36 H18 6.9192 -0.8157 -2.3629 H 1 <0> 0.3867 37 H19 4.0593 1.4397 -1.0184 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 7 8 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 11 1 20 10 12 1 21 10 23 1 22 12 13 1 23 12 14 1 24 12 22 1 25 14 15 1 26 14 16 1 27 14 21 1 28 16 17 1 29 16 18 1 30 16 19 1 31 19 20 1 32 19 32 1 33 19 33 1 34 20 34 1 35 21 35 1 36 22 36 1 37 23 37 1 @MOLECULE ZINC03870253 34 35 0 0 0 SMALL USER_CHARGES [3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.6758 -4.5660 1.6376 C.3 1 <0> -0.0774 2 C2 1.3256 -3.7365 0.5602 C.2 1 <0> -0.2830 3 C3 0.9088 -2.4742 0.3237 C.2 1 <0> 0.1958 4 N1 1.5102 -1.7347 -0.6581 N.am 1 <0> -0.5246 5 C4 2.5094 -2.2554 -1.3933 C.2 1 <0> 0.7022 6 O1 3.0266 -1.5823 -2.2638 O.2 1 <0> -0.5465 7 N2 2.9481 -3.5091 -1.1753 N.am 1 <0> -0.6620 8 H1 3.6970 -3.8775 -1.7261 H 1 <0> 0.4332 9 C5 2.3817 -4.2702 -0.2172 C.2 1 <0> 0.5588 10 O2 2.7745 -5.4064 -0.0226 O.2 1 <0> -0.5253 11 C6 1.0577 -0.3652 -0.9151 C.3 1 <0> 0.2980 12 H2 0.7156 -0.2665 -1.9453 H 1 <0> 0.1066 13 C7 2.1941 0.6401 -0.6246 C.3 1 <0> -0.1867 14 C8 1.4705 1.8550 -0.0020 C.3 1 <0> 0.0770 15 H3 1.6145 2.7424 -0.6184 H 1 <0> 0.0818 16 C9 -0.0175 1.4400 0.0100 C.3 1 <0> 0.0876 17 H4 -0.5239 1.8175 -0.8784 H 1 <0> 0.0958 18 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3440 19 C10 -0.7043 1.9564 1.2759 C.3 1 <0> 0.1468 20 O4 -2.0876 1.5991 1.2469 O.3 1 <0> -0.7580 21 P1 -3.1172 1.9825 2.4237 P.3 1 <0> 2.1348 22 O5 -2.5987 1.4804 3.7158 O.2 1 <0> -1.1644 23 O6 1.9362 2.0872 1.3288 O.3 1 <0> -0.5381 24 H5 -0.1626 -5.1190 1.2142 H 1 <0> 0.0676 25 H6 1.4042 -5.2666 2.0457 H 1 <0> 0.0709 26 H7 0.3158 -3.9122 2.4320 H 1 <0> 0.0761 27 H8 0.1048 -2.0500 0.9069 H 1 <0> 0.1937 28 H9 2.9071 0.2166 0.0828 H 1 <0> 0.0878 29 H10 2.6974 0.9249 -1.5485 H 1 <0> 0.0977 30 H11 -0.2325 1.5120 2.1522 H 1 <0> 0.0551 31 H12 -0.6102 3.0413 1.3235 H 1 <0> 0.0539 32 H13 2.8652 2.3508 1.3800 H 1 <0> 0.3712 33 O7 -3.2783 3.5828 2.4955 O.3 1 <0> -1.2021 34 O8 -4.5497 1.3119 2.1232 O.3 1 <0> -1.1803 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 33 1 34 21 34 1 35 23 32 1 @MOLECULE ZINC03870254 34 35 0 0 0 SMALL USER_CHARGES [3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.8900 2.2967 9.8763 C.3 1 <0> -0.0719 2 C2 -1.2094 2.8401 8.5074 C.2 1 <0> -0.2850 3 C3 -1.7032 2.0291 7.5475 C.2 1 <0> 0.1866 4 N1 -1.9881 2.5390 6.3101 N.am 1 <0> -0.5329 5 C4 -1.7760 3.8397 6.0394 C.2 1 <0> 0.6901 6 O1 -2.0318 4.2709 4.9318 O.2 1 <0> -0.5113 7 N2 -1.2896 4.6715 6.9792 N.am 1 <0> -0.6632 8 H1 -1.1454 5.6372 6.7631 H 1 <0> 0.4348 9 C5 -0.9960 4.2079 8.2109 C.2 1 <0> 0.5595 10 O2 -0.5519 4.9589 9.0605 O.2 1 <0> -0.5301 11 C6 -2.5235 1.6590 5.2683 C.3 1 <0> 0.2938 12 H2 -2.5353 0.6285 5.6233 H 1 <0> 0.1262 13 C7 -3.9547 2.1006 4.8943 C.3 1 <0> -0.1869 14 C8 -3.9696 1.9049 3.3526 C.3 1 <0> 0.0771 15 H3 -4.6686 2.5912 2.8747 H 1 <0> 0.0861 16 C9 -2.5045 2.2631 2.9978 C.3 1 <0> 0.0931 17 H4 -2.3882 3.3439 2.9170 H 1 <0> 0.1043 18 O3 -1.7179 1.7572 4.0881 O.3 1 <0> -0.3346 19 C10 -2.0945 1.5864 1.6883 C.3 1 <0> 0.1409 20 O4 -0.7716 1.9950 1.3348 O.3 1 <0> -0.7560 21 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.1368 22 O5 0.0021 -0.0041 0.0020 O.2 1 <0> -1.1662 23 O6 -4.2661 0.5498 3.0093 O.3 1 <0> -0.5384 24 H5 0.1429 1.9493 9.8974 H 1 <0> 0.0664 25 H6 -1.0243 3.0826 10.6196 H 1 <0> 0.0711 26 H7 -1.5577 1.4652 10.1020 H 1 <0> 0.0654 27 H8 -1.8728 0.9830 7.7555 H 1 <0> 0.1758 28 H9 -4.6958 1.4614 5.3743 H 1 <0> 0.0916 29 H10 -4.1189 3.1459 5.1558 H 1 <0> 0.0934 30 H11 -2.7873 1.8749 0.8978 H 1 <0> 0.0475 31 H12 -2.1187 0.5041 1.8155 H 1 <0> 0.0509 32 H13 -5.1724 0.2815 3.2136 H 1 <0> 0.3701 33 O7 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1820 34 O8 -0.7967 2.0091 -1.2942 O.3 1 <0> -1.2032 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 28 1 21 13 29 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 30 1 30 19 31 1 31 20 21 1 32 21 22 2 33 21 33 1 34 21 34 1 35 23 32 1 @MOLECULE ZINC08197360 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2301 1.7638 0.1384 C.3 1 <0> -0.1578 2 C2 -0.0526 0.2804 -0.1074 C.3 1 <0> -0.1081 3 C3 0.6757 -0.1746 -1.3737 C.3 1 <0> 0.2198 4 C4 0.2943 -1.6224 -1.6891 C.3 1 <0> -0.1710 5 C5 0.2892 0.6911 -2.4998 C.1 1 <0> 0.1794 6 N1 -0.0090 1.3591 -3.3689 N.1 1 <0> -0.4038 7 O1 2.0872 -0.0877 -1.1687 O.3 1 <0> -0.3679 8 C6 2.8631 -0.3975 -2.3280 C.3 1 <0> 0.2093 9 H1 2.4334 0.1010 -3.1969 H 1 <0> 0.1018 10 C7 4.3019 0.0838 -2.1230 C.3 1 <0> 0.0661 11 H2 4.3021 1.1543 -1.9178 H 1 <0> 0.0724 12 C8 4.9184 -0.6649 -0.9374 C.3 1 <0> 0.0833 13 H3 4.3660 -0.4265 -0.0285 H 1 <0> 0.0868 14 C9 4.8417 -2.1714 -1.2034 C.3 1 <0> 0.0925 15 H4 5.2280 -2.7138 -0.3404 H 1 <0> 0.0709 16 C10 3.3821 -2.5656 -1.4439 C.3 1 <0> 0.1035 17 H5 2.7970 -2.3577 -0.5480 H 1 <0> 0.0886 18 O2 2.8603 -1.8108 -2.5397 O.3 1 <0> -0.3498 19 C11 3.3037 -4.0585 -1.7694 C.3 1 <0> 0.0885 20 O3 1.9340 -4.4509 -1.8791 O.3 1 <0> -0.5674 21 O4 5.6208 -2.4929 -2.3574 O.3 1 <0> -0.5332 22 O5 6.2842 -0.2739 -0.7831 O.3 1 <0> -0.5535 23 O6 5.0651 -0.1764 -3.3028 O.3 1 <0> -0.5174 24 H6 1.3027 1.9136 0.2624 H 1 <0> 0.0655 25 H7 -0.1221 2.3467 -0.7126 H 1 <0> 0.0502 26 H8 -0.2887 2.0879 1.0406 H 1 <0> 0.0653 27 H9 0.2997 -0.3026 0.7436 H 1 <0> 0.0948 28 H10 -1.1251 0.1306 -0.2314 H 1 <0> 0.0893 29 H11 -0.7913 -1.7120 -1.7275 H 1 <0> 0.0714 30 H12 0.7167 -1.9077 -2.6525 H 1 <0> 0.0859 31 H13 0.6858 -2.2787 -0.9120 H 1 <0> 0.0894 32 H14 3.8138 -4.2520 -2.7130 H 1 <0> 0.0666 33 H15 3.7826 -4.6295 -0.9738 H 1 <0> 0.0610 34 H16 1.8084 -5.3874 -2.0847 H 1 <0> 0.3829 35 H17 6.5571 -2.2654 -2.2757 H 1 <0> 0.3839 36 H18 6.4065 0.6710 -0.6179 H 1 <0> 0.3852 37 H19 4.7275 0.2640 -4.0947 H 1 <0> 0.3757 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 7 8 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 11 1 20 10 12 1 21 10 23 1 22 12 13 1 23 12 14 1 24 12 22 1 25 14 15 1 26 14 16 1 27 14 21 1 28 16 17 1 29 16 18 1 30 16 19 1 31 19 20 1 32 19 32 1 33 19 33 1 34 20 34 1 35 21 35 1 36 22 36 1 37 23 37 1 @MOLECULE ZINC06616013 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8002 -0.1767 -1.1849 C.3 1 <0> -0.1684 2 C2 -0.1039 -0.0471 0.0426 C.3 1 <0> -0.1145 3 H1 -1.0016 -0.6481 -0.1022 H 1 <0> 0.0795 4 C3 0.6419 -0.5378 1.2764 C.3 1 <0> -0.0723 5 H2 0.1019 -0.2737 2.1849 H 1 <0> 0.0666 6 C4 2.0723 0.0625 1.3135 C.3 1 <0> -0.1209 7 C5 3.0482 -1.1077 1.0030 C.3 1 <0> -0.1206 8 C6 2.1210 -2.1390 0.3350 C.3 1 <0> -0.0988 9 H3 1.8605 -1.7546 -0.6701 H 1 <0> 0.0939 10 C7 0.8797 -2.0603 1.2487 C.3 1 <0> -0.0443 11 C8 -0.2299 -2.9123 0.7043 C.3 1 <0> -0.1014 12 C9 0.2582 -4.3171 0.3263 C.3 1 <0> -0.1095 13 C10 1.6972 -4.5899 0.7214 C.3 1 <0> -0.0658 14 H4 1.7782 -4.6420 1.8125 H 1 <0> 0.0752 15 C11 2.6572 -3.5279 0.1835 C.3 1 <0> -0.0642 16 H5 2.8238 -3.7260 -0.8933 H 1 <0> 0.0623 17 C12 4.0008 -3.7210 0.8987 C.3 1 <0> -0.0788 18 C13 4.4631 -5.1282 0.6311 C.2 1 <0> -0.1625 19 C14 3.6594 -6.0971 0.3204 C.2 1 <0> -0.1009 20 C15 2.1593 -5.9609 0.2301 C.3 1 <0> -0.0140 21 C16 1.7322 -6.2442 -1.2033 C.3 1 <0> -0.0991 22 C17 2.9039 -6.8149 -2.0027 C.3 1 <0> -0.1086 23 C18 3.5922 -7.9657 -1.2781 C.3 1 <0> 0.1123 24 H6 4.3777 -8.3735 -1.9235 H 1 <0> 0.0498 25 C19 4.2289 -7.4753 0.0281 C.3 1 <0> -0.1210 26 O1 2.6481 -9.0013 -1.0006 O.3 1 <0> -0.5621 27 C20 1.5238 -7.0106 1.1486 C.3 1 <0> -0.1456 28 C21 1.1976 -2.4529 2.6990 C.3 1 <0> -0.1492 29 C22 -0.4971 1.4191 0.2339 C.3 1 <0> 0.1124 30 H7 -1.0418 1.5298 1.1715 H 1 <0> 0.0946 31 C23 -1.3868 1.8643 -0.9285 C.3 1 <0> -0.1540 32 C24 -1.8815 3.2897 -0.6751 C.3 1 <0> -0.1105 33 C25 -2.7713 3.7350 -1.8374 C.3 1 <0> -0.0980 34 C26 -4.0324 2.8694 -1.8749 C.3 1 <0> -0.1499 35 C27 -3.1645 5.2011 -1.6461 C.3 1 <0> -0.1488 36 O2 0.6808 2.2274 0.2689 O.3 1 <0> -0.5540 37 H8 0.7694 -1.2025 -1.5521 H 1 <0> 0.0665 38 H9 0.4518 0.4993 -1.9657 H 1 <0> 0.0531 39 H10 1.8234 0.0807 -0.9113 H 1 <0> 0.0728 40 H11 2.1684 0.8393 0.5568 H 1 <0> 0.0820 41 H12 2.2792 0.4683 2.3025 H 1 <0> 0.0561 42 H13 3.8130 -0.7788 0.2947 H 1 <0> 0.0562 43 H14 3.5079 -1.4935 1.9035 H 1 <0> 0.0688 44 H15 -1.0261 -3.0057 1.4608 H 1 <0> 0.0545 45 H16 -0.6870 -2.4633 -0.1860 H 1 <0> 0.0618 46 H17 -0.4002 -5.0533 0.8063 H 1 <0> 0.0577 47 H18 0.1433 -4.4430 -0.7581 H 1 <0> 0.0603 48 H19 4.7310 -3.0181 0.5032 H 1 <0> 0.0700 49 H20 3.8777 -3.5746 1.9682 H 1 <0> 0.0727 50 H21 5.5178 -5.3405 0.7023 H 1 <0> 0.0995 51 H22 0.9093 -6.9591 -1.2064 H 1 <0> 0.0690 52 H23 1.4041 -5.3186 -1.6793 H 1 <0> 0.0648 53 H24 2.5288 -7.1760 -2.9642 H 1 <0> 0.0635 54 H25 3.6287 -6.0216 -2.1905 H 1 <0> 0.0732 55 H26 5.3133 -7.4037 -0.0974 H 1 <0> 0.0704 56 H27 4.0075 -8.1634 0.8413 H 1 <0> 0.0809 57 H28 3.0246 -9.7635 -0.5397 H 1 <0> 0.3754 58 H29 0.4381 -6.9306 1.0953 H 1 <0> 0.0538 59 H30 1.8308 -8.0065 0.8293 H 1 <0> 0.0705 60 H31 1.8506 -6.8412 2.1746 H 1 <0> 0.0461 61 H32 0.4270 -2.0564 3.3601 H 1 <0> 0.0499 62 H33 1.2251 -3.5393 2.7836 H 1 <0> 0.0593 63 H34 2.1664 -2.0418 2.9827 H 1 <0> 0.0591 64 H35 -0.8138 1.8379 -1.8554 H 1 <0> 0.0662 65 H36 -2.2411 1.1923 -1.0102 H 1 <0> 0.0717 66 H37 -2.4545 3.3161 0.2519 H 1 <0> 0.0598 67 H38 -1.0272 3.9617 -0.5933 H 1 <0> 0.0676 68 H39 -2.2266 3.6242 -2.7750 H 1 <0> 0.0667 69 H40 -4.6662 3.1866 -2.7030 H 1 <0> 0.0522 70 H41 -3.7523 1.8249 -2.0112 H 1 <0> 0.0553 71 H42 -4.5771 2.9802 -0.9373 H 1 <0> 0.0536 72 H43 -2.2660 5.8177 -1.6194 H 1 <0> 0.0539 73 H44 -3.7983 5.5183 -2.4742 H 1 <0> 0.0532 74 H45 -3.7092 5.3119 -0.7085 H 1 <0> 0.0538 75 H46 1.2158 2.1780 -0.5351 H 1 <0> 0.3693 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 28 1 22 11 12 1 23 11 44 1 24 11 45 1 25 12 13 1 26 12 46 1 27 12 47 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 2 37 18 50 1 38 19 25 1 39 19 20 1 40 20 21 1 41 20 27 1 42 21 22 1 43 21 51 1 44 21 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 58 1 55 27 59 1 56 27 60 1 57 28 61 1 58 28 62 1 59 28 63 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 64 1 65 31 65 1 66 32 33 1 67 32 66 1 68 32 67 1 69 33 34 1 70 33 35 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 @MOLECULE ZINC03870257 32 33 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.1178 3.0685 0.0074 C.2 1 <0> -0.3199 2 C2 -0.0759 3.6993 0.0217 C.2 1 <0> 0.2100 3 N1 -1.2304 2.9649 0.0288 N.am 1 <0> -0.5129 4 C3 -1.1873 1.6202 0.0165 C.2 1 <0> 0.7141 5 O1 -2.2253 0.9871 0.0180 O.2 1 <0> -0.5496 6 N2 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6620 7 H1 0.0025 -0.0341 0.0061 H 1 <0> 0.4313 8 C4 1.1489 1.6532 -0.0000 C.2 1 <0> 0.5561 9 O2 2.2135 1.0619 -0.0126 O.2 1 <0> -0.5342 10 C5 -2.5257 3.6492 0.0449 C.3 1 <0> 0.3058 11 H2 -3.0742 3.4004 0.9534 H 1 <0> 0.1162 12 C6 -3.3514 3.2669 -1.2035 C.3 1 <0> 0.0397 13 H3 -4.0721 2.4861 -0.9603 H 1 <0> 0.0908 14 C7 -4.0790 4.5747 -1.5874 C.3 1 <0> 0.0434 15 H4 -5.1594 4.4406 -1.5340 H 1 <0> 0.0853 16 C8 -3.6068 5.5925 -0.5255 C.3 1 <0> 0.0885 17 H5 -4.3219 5.6436 0.2955 H 1 <0> 0.0988 18 O3 -2.3409 5.0778 -0.0583 O.3 1 <0> -0.3401 19 C9 -3.4225 6.9740 -1.1567 C.3 1 <0> 0.1483 20 O4 -3.0993 7.9235 -0.1389 O.3 1 <0> -0.7584 21 P1 -2.8365 9.4821 -0.4452 P.3 1 <0> 2.1343 22 O5 -1.7748 9.6116 -1.4681 O.2 1 <0> -1.1639 23 O6 -3.6922 4.9971 -2.8966 O.3 1 <0> -0.5222 24 O7 -2.4909 2.8403 -2.2616 O.3 1 <0> -0.5350 25 H6 2.0366 3.6361 0.0013 H 1 <0> 0.1719 26 H7 -0.1193 4.7784 0.0279 H 1 <0> 0.1917 27 H8 -2.6142 6.9349 -1.8870 H 1 <0> 0.0554 28 H9 -4.3460 7.2730 -1.6526 H 1 <0> 0.0549 29 H10 -3.9125 4.3654 -3.5948 H 1 <0> 0.3664 30 H11 -2.9572 2.5881 -3.0703 H 1 <0> 0.3766 31 O8 -4.1922 10.1580 -0.9903 O.3 1 <0> -1.2016 32 O9 -2.3727 10.2239 0.9064 O.3 1 <0> -1.1797 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 24 1 19 14 15 1 20 14 16 1 21 14 23 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 21 1 29 21 22 2 30 21 31 1 31 21 32 1 32 23 29 1 33 24 30 1 @MOLECULE ZINC08198843 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1525 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1067 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2282 4 C4 0.0531 0.1104 -2.4933 C.3 1 <0> -0.1802 5 C5 0.6337 -1.9654 -1.3259 C.1 1 <0> 0.1254 6 N1 0.5684 -3.0983 -1.3792 N.1 1 <0> -0.3243 7 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.3744 8 C6 2.8534 -0.5144 -2.3459 C.3 1 <0> 0.2030 9 H1 2.3736 -0.1556 -3.2565 H 1 <0> 0.1124 10 C7 4.2665 0.0667 -2.2503 C.3 1 <0> 0.0678 11 H2 4.2098 1.1531 -2.1824 H 1 <0> 0.0749 12 C8 4.9552 -0.4891 -1.0000 C.3 1 <0> 0.0827 13 H3 4.4130 -0.1664 -0.1112 H 1 <0> 0.0853 14 C9 4.9594 -2.0193 -1.0704 C.3 1 <0> 0.0935 15 H4 5.3982 -2.4246 -0.1587 H 1 <0> 0.0686 16 C10 3.5195 -2.5198 -1.2116 C.3 1 <0> 0.1067 17 H5 2.9462 -2.2307 -0.3307 H 1 <0> 0.0789 18 O2 2.9273 -1.9412 -2.3766 O.3 1 <0> -0.3523 19 C11 3.5197 -4.0441 -1.3426 C.3 1 <0> 0.0812 20 O3 2.1727 -4.5212 -1.3572 O.3 1 <0> -0.5370 21 O4 5.7264 -2.4433 -2.1991 O.3 1 <0> -0.5323 22 O5 6.2994 -0.0079 -0.9409 O.3 1 <0> -0.5535 23 O6 5.0135 -0.3009 -3.4117 O.3 1 <0> -0.5180 24 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0648 25 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0617 26 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0619 27 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0784 28 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0869 29 H11 0.1157 1.1974 -2.4422 H 1 <0> 0.0882 30 H12 0.5633 -0.2411 -3.3901 H 1 <0> 0.0668 31 H13 -0.9935 -0.1920 -2.5286 H 1 <0> 0.0814 32 H14 4.0161 -4.3290 -2.2702 H 1 <0> 0.0626 33 H15 4.0508 -4.4814 -0.4971 H 1 <0> 0.0553 34 H16 2.0965 -5.4817 -1.4383 H 1 <0> 0.3711 35 H17 6.6497 -2.1566 -2.1773 H 1 <0> 0.3832 36 H18 6.3709 0.9556 -0.9008 H 1 <0> 0.3849 37 H19 4.6310 0.0153 -4.2417 H 1 <0> 0.3754 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 7 8 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 11 1 20 10 12 1 21 10 23 1 22 12 13 1 23 12 14 1 24 12 22 1 25 14 15 1 26 14 16 1 27 14 21 1 28 16 17 1 29 16 18 1 30 16 19 1 31 19 20 1 32 19 32 1 33 19 33 1 34 20 34 1 35 21 35 1 36 22 36 1 37 23 37 1 @MOLECULE ZINC03870258 32 33 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -1.8807 7.6528 0.5446 C.2 1 <0> -0.3053 2 C2 -0.7689 7.1264 -0.0121 C.2 1 <0> 0.1831 3 N1 0.0357 7.9121 -0.7916 N.am 1 <0> -0.5403 4 C3 -0.2758 9.2015 -1.0165 C.2 1 <0> 0.6992 5 O1 0.4508 9.8804 -1.7161 O.2 1 <0> -0.5370 6 N2 -1.3807 9.7503 -0.4783 N.am 1 <0> -0.6634 7 H1 -1.5970 10.7103 -0.6559 H 1 <0> 0.4323 8 C4 -2.1971 9.0108 0.2994 C.2 1 <0> 0.5546 9 O2 -3.1969 9.5065 0.7868 O.2 1 <0> -0.5283 10 C5 1.2446 7.3423 -1.3918 C.3 1 <0> 0.2970 11 H2 1.3265 7.6589 -2.4316 H 1 <0> 0.1437 12 C6 2.4871 7.8019 -0.6047 C.3 1 <0> 0.0464 13 H3 2.1982 8.4641 0.2115 H 1 <0> 0.0785 14 C7 3.0915 6.4893 -0.0494 C.3 1 <0> 0.0443 15 H4 3.4361 6.6224 0.9761 H 1 <0> 0.0885 16 C8 1.8794 5.5248 -0.1048 C.3 1 <0> 0.0686 17 H5 1.2335 5.6700 0.7611 H 1 <0> 0.0953 18 O3 1.1999 5.9074 -1.3199 O.3 1 <0> -0.3147 19 C9 2.3507 4.0715 -0.1857 C.3 1 <0> 0.1451 20 O4 1.2203 3.1998 -0.1182 O.3 1 <0> -0.7579 21 P1 1.3454 1.5956 -0.1751 P.3 1 <0> 2.1326 22 O5 2.0855 1.2015 -1.3947 O.2 1 <0> -1.1631 23 O6 4.1528 6.0231 -0.8850 O.3 1 <0> -0.5204 24 O7 3.4180 8.4542 -1.4707 O.3 1 <0> -0.5325 25 H6 -2.5226 7.0447 1.1648 H 1 <0> 0.1753 26 H7 -0.5139 6.0911 0.1601 H 1 <0> 0.1928 27 H8 3.0224 3.8605 0.6463 H 1 <0> 0.0545 28 H9 2.8768 3.9120 -1.1269 H 1 <0> 0.0596 29 H10 4.9338 6.5933 -0.8839 H 1 <0> 0.3709 30 H11 4.2430 8.7131 -1.0378 H 1 <0> 0.3790 31 O8 -0.1262 0.9433 -0.2060 O.3 1 <0> -1.1778 32 O9 2.1371 1.0726 1.1256 O.3 1 <0> -1.2005 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 24 1 19 14 15 1 20 14 16 1 21 14 23 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 21 1 29 21 22 2 30 21 31 1 31 21 32 1 32 23 29 1 33 24 30 1 @MOLECULE ZINC03870259 32 33 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -1.4056 4.6172 -4.2421 C.2 1 <0> -0.3132 2 C2 -0.9020 3.5142 -3.6480 C.2 1 <0> 0.1918 3 N1 -0.0414 3.6461 -2.5924 N.am 1 <0> -0.5320 4 C3 0.3160 4.8646 -2.1478 C.2 1 <0> 0.6714 5 O1 1.0856 4.9589 -1.2112 O.2 1 <0> -0.4546 6 N2 -0.1661 5.9807 -2.7253 N.am 1 <0> -0.6645 7 H1 0.1107 6.8783 -2.3823 H 1 <0> 0.4364 8 C4 -1.0209 5.8932 -3.7645 C.2 1 <0> 0.5539 9 O2 -1.4582 6.9025 -4.2871 O.2 1 <0> -0.5367 10 C5 0.5006 2.4494 -1.9441 C.3 1 <0> 0.2986 11 H2 1.0476 1.8413 -2.6646 H 1 <0> 0.1117 12 C6 -0.6359 1.6260 -1.2986 C.3 1 <0> 0.0284 13 H3 -1.4919 2.2638 -1.0782 H 1 <0> 0.0874 14 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0493 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0883 16 C8 1.4266 1.6467 -0.0027 C.3 1 <0> 0.0764 17 H5 2.1157 0.9156 -0.4255 H 1 <0> 0.0958 18 O3 1.3595 2.8191 -0.8435 O.3 1 <0> -0.2922 19 C9 1.8600 2.0285 1.4141 C.3 1 <0> 0.1517 20 O4 3.2301 2.4346 1.3999 O.3 1 <0> -0.7562 21 P1 4.0188 2.9054 2.7222 P.3 1 <0> 2.1374 22 O5 3.2782 4.0103 3.3711 O.2 1 <0> -1.1648 23 O6 -0.7301 1.5693 1.1454 O.3 1 <0> -0.5301 24 O7 -1.0204 0.5473 -2.1532 O.3 1 <0> -0.5547 25 H6 -2.0892 4.5273 -5.0733 H 1 <0> 0.1680 26 H7 -1.1807 2.5324 -4.0014 H 1 <0> 0.1782 27 H8 1.2412 2.8504 1.7743 H 1 <0> 0.0536 28 H9 1.7426 1.1690 2.0740 H 1 <0> 0.0510 29 H10 -1.6491 1.2715 1.1865 H 1 <0> 0.3689 30 H11 -1.6891 -0.0378 -1.7716 H 1 <0> 0.3857 31 O8 4.1399 1.6674 3.7443 O.3 1 <0> -1.2034 32 O9 5.4920 3.4125 2.3163 O.3 1 <0> -1.1814 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 24 1 19 14 15 1 20 14 16 1 21 14 23 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 21 1 29 21 22 2 30 21 31 1 31 21 32 1 32 23 29 1 33 24 30 1 @MOLECULE ZINC05127810 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4117 0.0098 C.2 1 <0> -0.2620 2 C2 -1.2058 2.0526 0.0189 C.2 1 <0> 0.1514 3 N1 -2.3661 1.3281 0.0205 N.pl3 1 <0> -0.5809 4 H1 -3.2198 1.7884 0.0270 H 1 <0> 0.4517 5 C3 -2.3343 -0.0169 0.0126 C.2 1 <0> 0.5250 6 N2 -1.1638 -0.6814 0.0039 N.am 1 <0> -0.6078 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5311 8 O1 1.0616 -0.6043 -0.0110 O.2 1 <0> -0.4924 9 S1 -3.8036 -0.8957 0.0142 S.2 1 <0> -0.5365 10 H2 0.9064 1.9716 0.0040 H 1 <0> 0.1813 11 H3 -1.2402 3.1320 0.0253 H 1 <0> 0.1942 12 H4 -1.1590 -1.6514 -0.0014 H 1 <0> 0.4449 @BOND 1 1 7 1 2 1 10 1 3 1 2 2 4 2 3 1 5 2 11 1 6 3 4 1 7 3 5 1 8 5 9 2 9 5 6 1 10 6 12 1 11 6 7 am 12 7 8 2 @MOLECULE ZINC06616025 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8411 -0.4496 1.3018 C.3 1 <0> -0.1579 2 C2 0.0950 0.0238 0.0527 C.3 1 <0> -0.1136 3 H1 0.0266 1.1116 0.0607 H 1 <0> 0.0761 4 C3 -1.3060 -0.5729 0.0417 C.3 1 <0> -0.0748 5 H2 -1.8792 -0.2292 0.9019 H 1 <0> 0.0641 6 C4 -1.2299 -2.1227 0.0372 C.3 1 <0> -0.1158 7 C5 -1.6795 -2.5807 -1.3793 C.3 1 <0> -0.0972 8 C6 -1.4985 -1.2982 -2.2111 C.3 1 <0> -0.1065 9 H3 -0.4113 -1.1288 -2.3342 H 1 <0> 0.1217 10 C7 -2.0747 -0.2360 -1.2510 C.3 1 <0> -0.0470 11 C8 -1.8855 1.1421 -1.8154 C.3 1 <0> -0.1032 12 C9 -2.3291 1.2272 -3.2819 C.3 1 <0> -0.1094 13 C10 -2.9966 -0.0360 -3.7918 C.3 1 <0> -0.0668 14 H4 -3.9673 -0.1659 -3.3013 H 1 <0> 0.0745 15 C11 -2.1345 -1.2789 -3.5656 C.3 1 <0> -0.0626 16 H5 -1.3342 -1.2885 -4.3309 H 1 <0> 0.0604 17 C12 -3.0233 -2.5042 -3.8156 C.3 1 <0> -0.0783 18 C13 -3.5592 -2.4018 -5.2184 C.2 1 <0> -0.1612 19 C14 -3.6693 -1.2808 -5.8608 C.2 1 <0> -0.1026 20 C15 -3.3228 0.0685 -5.2809 C.3 1 <0> -0.0132 21 C16 -2.1802 0.6652 -6.0906 C.3 1 <0> -0.0987 22 C17 -1.9382 -0.1604 -7.3544 C.3 1 <0> -0.1084 23 C18 -3.2256 -0.4283 -8.1252 C.3 1 <0> 0.1124 24 H6 -2.9822 -0.9653 -9.0485 H 1 <0> 0.0494 25 C19 -4.1840 -1.2867 -7.2906 C.3 1 <0> -0.1206 26 O1 -3.8537 0.8076 -8.4698 O.3 1 <0> -0.5622 27 C20 -4.5480 0.9798 -5.4146 C.3 1 <0> -0.1456 28 C21 -3.5547 -0.4858 -0.9259 C.3 1 <0> -0.1494 29 C22 0.8526 -0.4304 -1.1966 C.3 1 <0> 0.1002 30 H7 0.3647 -0.0272 -2.0840 H 1 <0> 0.1150 31 C23 2.2942 0.0780 -1.1319 C.3 1 <0> -0.1570 32 C24 3.0162 -0.2683 -2.4356 C.3 1 <0> -0.1099 33 C25 4.4578 0.2401 -2.3708 C.3 1 <0> -0.0980 34 C26 5.2156 -0.5134 -1.2759 C.3 1 <0> -0.1485 35 C27 5.1424 0.0054 -3.7188 C.3 1 <0> -0.1486 36 O2 0.8534 -1.8579 -1.2606 O.3 1 <0> -0.5437 37 H8 1.8710 -0.0943 1.2663 H 1 <0> 0.0586 38 H9 0.3502 -0.0527 2.1904 H 1 <0> 0.0561 39 H10 0.8336 -1.5389 1.3384 H 1 <0> 0.0590 40 H11 -0.2071 -2.4444 0.2262 H 1 <0> 0.0762 41 H12 -1.9013 -2.5297 0.7915 H 1 <0> 0.0445 42 H13 -1.0116 -3.3631 -1.7488 H 1 <0> 0.0602 43 H14 -2.7045 -2.9275 -1.3797 H 1 <0> 0.0558 44 H15 -2.4728 1.8644 -1.2253 H 1 <0> 0.0541 45 H16 -0.8379 1.4627 -1.7610 H 1 <0> 0.0601 46 H17 -3.0193 2.0749 -3.3863 H 1 <0> 0.0573 47 H18 -1.4484 1.4531 -3.8971 H 1 <0> 0.0599 48 H19 -2.4316 -3.4121 -3.7189 H 1 <0> 0.0702 49 H20 -3.8491 -2.5156 -3.1096 H 1 <0> 0.0711 50 H21 -3.8676 -3.3083 -5.7138 H 1 <0> 0.0984 51 H22 -2.4242 1.6905 -6.3689 H 1 <0> 0.0683 52 H23 -1.2665 0.6642 -5.4938 H 1 <0> 0.0647 53 H24 -1.2453 0.3846 -8.0013 H 1 <0> 0.0630 54 H25 -1.4785 -1.1103 -7.0784 H 1 <0> 0.0735 55 H26 -4.1862 -2.3113 -7.6740 H 1 <0> 0.0700 56 H27 -5.1939 -0.8849 -7.3376 H 1 <0> 0.0803 57 H28 -4.6794 0.7051 -8.9626 H 1 <0> 0.3751 58 H29 -4.3167 1.9623 -5.0032 H 1 <0> 0.0533 59 H30 -4.8133 1.0798 -6.4671 H 1 <0> 0.0701 60 H31 -5.3854 0.5452 -4.8685 H 1 <0> 0.0457 61 H32 -3.8352 0.0901 -0.0440 H 1 <0> 0.0474 62 H33 -4.1695 -0.1778 -1.7717 H 1 <0> 0.0598 63 H34 -3.7099 -1.5470 -0.7313 H 1 <0> 0.0587 64 H35 2.2923 1.1593 -0.9938 H 1 <0> 0.0668 65 H36 2.8087 -0.3942 -0.2950 H 1 <0> 0.0702 66 H37 3.0181 -1.3495 -2.5736 H 1 <0> 0.0687 67 H38 2.5016 0.2039 -3.2724 H 1 <0> 0.0585 68 H39 4.4572 1.3063 -2.1443 H 1 <0> 0.0661 69 H40 6.2426 -0.1512 -1.2297 H 1 <0> 0.0516 70 H41 4.7279 -0.3462 -0.3155 H 1 <0> 0.0543 71 H42 5.2162 -1.5797 -1.5023 H 1 <0> 0.0539 72 H43 4.6025 0.5422 -4.4988 H 1 <0> 0.0533 73 H44 6.1694 0.3676 -3.6727 H 1 <0> 0.0529 74 H45 5.1430 -1.0608 -3.9453 H 1 <0> 0.0541 75 H46 1.2729 -2.2854 -0.5014 H 1 <0> 0.3650 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 28 1 22 11 12 1 23 11 44 1 24 11 45 1 25 12 13 1 26 12 46 1 27 12 47 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 48 1 35 17 49 1 36 18 19 2 37 18 50 1 38 19 25 1 39 19 20 1 40 20 21 1 41 20 27 1 42 21 22 1 43 21 51 1 44 21 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 1 49 23 25 1 50 23 26 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 58 1 55 27 59 1 56 27 60 1 57 28 61 1 58 28 62 1 59 28 63 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 64 1 65 31 65 1 66 32 33 1 67 32 66 1 68 32 67 1 69 33 34 1 70 33 35 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 @MOLECULE ZINC03870260 32 33 0 0 0 SMALL USER_CHARGES [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.8462 3.0499 3.0182 C.2 1 <0> -0.3132 2 C2 -0.1960 2.6055 1.9214 C.2 1 <0> 0.1947 3 N1 -0.7178 1.5677 1.1983 N.am 1 <0> -0.5240 4 C3 -1.8753 0.9893 1.5670 C.2 1 <0> 0.7135 5 O1 -2.3234 0.0715 0.9073 O.2 1 <0> -0.5516 6 N2 -2.5414 1.4089 2.6588 N.am 1 <0> -0.6629 7 H1 -3.3964 0.9625 2.9227 H 1 <0> 0.4302 8 C4 -2.0604 2.4288 3.3981 C.2 1 <0> 0.5567 9 O2 -2.6646 2.8118 4.3836 O.2 1 <0> -0.5344 10 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3001 11 H2 -0.0393 -0.0034 -0.0227 H 1 <0> 0.1415 12 C6 -0.6679 1.6620 -1.2622 C.3 1 <0> 0.0418 13 H3 -0.9694 0.8584 -1.9340 H 1 <0> 0.0933 14 C7 0.4472 2.5192 -1.9089 C.3 1 <0> 0.0457 15 H4 0.0434 3.4543 -2.2970 H 1 <0> 0.0894 16 C8 1.3927 2.7809 -0.7090 C.3 1 <0> 0.0732 17 H5 1.0202 3.6039 -0.0991 H 1 <0> 0.0945 18 O3 1.3506 1.5411 0.0297 O.3 1 <0> -0.3185 19 C9 2.8141 3.0698 -1.1960 C.3 1 <0> 0.1437 20 O4 3.6612 3.3191 -0.0724 O.3 1 <0> -0.7565 21 P1 5.2284 3.6592 -0.2142 P.3 1 <0> 2.1329 22 O5 5.8962 2.5924 -0.9930 O.2 1 <0> -1.1635 23 O6 1.1190 1.7899 -2.9379 O.3 1 <0> -0.5296 24 O7 -1.7906 2.4773 -0.9201 O.3 1 <0> -0.5459 25 H6 -0.4452 3.8679 3.5982 H 1 <0> 0.1719 26 H7 0.7314 3.0673 1.6162 H 1 <0> 0.1873 27 H8 3.1899 2.2100 -1.7507 H 1 <0> 0.0593 28 H9 2.8048 3.9452 -1.8453 H 1 <0> 0.0530 29 H10 0.5684 1.6017 -3.7102 H 1 <0> 0.3734 30 H11 -2.2412 2.8659 -1.6823 H 1 <0> 0.3827 31 O8 5.4053 5.0682 -0.9728 O.3 1 <0> -1.2008 32 O9 5.8923 3.7506 1.2496 O.3 1 <0> -1.1779 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 24 1 19 14 15 1 20 14 16 1 21 14 23 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 21 1 29 21 22 2 30 21 31 1 31 21 32 1 32 23 29 1 33 24 30 1 @MOLECULE ZINC00895826 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4048 -2.8049 -0.0354 C.2 1 <0> -0.1764 2 C2 1.2457 -2.1611 -0.0209 C.2 1 <0> -0.1208 3 C3 1.2212 -0.6836 -0.0132 C.ar 1 <0> -0.0695 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0927 5 C5 -0.0166 1.3743 0.0096 C.ar 1 <0> -0.1441 6 C6 1.1753 2.0867 0.0020 C.ar 1 <0> 0.1041 7 C7 2.3901 1.4143 -0.0131 C.ar 1 <0> -0.1433 8 C8 2.4171 0.0361 -0.0208 C.ar 1 <0> -0.0989 9 O1 1.1528 3.4452 0.0091 O.3 1 <0> -0.4998 10 H1 3.3309 -2.2494 -0.0416 H 1 <0> 0.1017 11 H2 2.4227 -3.8847 -0.0410 H 1 <0> 0.1067 12 H3 0.3195 -2.7166 -0.0147 H 1 <0> 0.1200 13 H4 -0.9254 -0.5574 0.0082 H 1 <0> 0.1297 14 H5 -0.9596 1.9009 0.0169 H 1 <0> 0.1308 15 H6 3.3151 1.9719 -0.0193 H 1 <0> 0.1305 16 H7 3.3624 -0.4862 -0.0322 H 1 <0> 0.1302 17 H8 1.1545 3.8340 0.8945 H 1 <0> 0.3918 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC03870261 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -2.5335 2.7991 2.0874 C.2 1 <0> -0.3016 2 C2 -1.8617 2.3454 1.0076 C.2 1 <0> 0.1935 3 N1 -0.7415 1.5786 1.1795 N.am 1 <0> -0.5183 4 C3 -0.3062 1.2683 2.4141 C.2 1 <0> 0.7146 5 O1 0.6889 0.5817 2.5439 O.2 1 <0> -0.5418 6 N2 -0.9537 1.7116 3.5077 N.am 1 <0> -0.6601 7 H1 -0.6118 1.4778 4.4179 H 1 <0> 0.4379 8 C4 -2.0615 2.4697 3.3809 C.2 1 <0> 0.5512 9 O2 -2.6504 2.8676 4.3697 O.2 1 <0> -0.5168 10 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3148 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1211 12 C6 1.4280 1.6432 -0.0028 C.3 1 <0> 0.0795 13 H3 2.1251 0.9077 0.3985 H 1 <0> 0.1014 14 C7 1.7181 1.9050 -1.4976 C.3 1 <0> 0.0437 15 H4 2.5587 1.2988 -1.8354 H 1 <0> 0.0911 16 C8 0.4184 1.4747 -2.2132 C.3 1 <0> 0.0526 17 H5 0.5000 0.4451 -2.5615 H 1 <0> 0.0970 18 O3 -0.6115 1.5872 -1.2069 O.3 1 <0> -0.3510 19 C9 0.1213 2.4109 -3.3863 C.3 1 <0> 0.0801 20 O4 -1.0167 1.9291 -4.1038 O.3 1 <0> -0.5650 21 O5 1.9775 3.2922 -1.7219 O.3 1 <0> -0.5395 22 O6 1.4993 2.8609 0.7418 O.3 1 <0> -0.5322 23 H6 -3.4193 3.4049 1.9659 H 1 <0> 0.1723 24 H7 -2.2066 2.5868 0.0131 H 1 <0> 0.1820 25 H8 -0.0846 3.4125 -3.0087 H 1 <0> 0.0690 26 H9 0.9835 2.4437 -4.0523 H 1 <0> 0.0643 27 H10 -1.2632 2.4751 -4.8629 H 1 <0> 0.3871 28 H11 2.1660 3.5130 -2.6443 H 1 <0> 0.3829 29 H12 2.3821 3.2547 0.7680 H 1 <0> 0.3903 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC03870262 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -0.8300 -0.5154 -3.5560 C.2 1 <0> -0.2867 2 C2 -0.2342 -0.0520 -2.4365 C.2 1 <0> 0.1702 3 N1 -0.6474 -0.5032 -1.2126 N.am 1 <0> -0.5355 4 C3 -1.6484 -1.3968 -1.1138 C.2 1 <0> 0.7051 5 O1 -2.0029 -1.7808 -0.0160 O.2 1 <0> -0.5290 6 N2 -2.2632 -1.8713 -2.2132 N.am 1 <0> -0.6615 7 H1 -3.0054 -2.5351 -2.1214 H 1 <0> 0.4395 8 C4 -1.8823 -1.4551 -3.4378 C.2 1 <0> 0.5503 9 O2 -2.4380 -1.8839 -4.4330 O.2 1 <0> -0.5117 10 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3004 11 H2 -0.5160 -0.3857 0.8818 H 1 <0> 0.1535 12 C6 1.4796 -0.4507 0.0295 C.3 1 <0> 0.0796 13 H3 1.8364 -0.6732 -0.9762 H 1 <0> 0.0960 14 C7 2.1925 0.8037 0.6040 C.3 1 <0> 0.0443 15 H4 3.2222 0.8662 0.2518 H 1 <0> 0.0968 16 C8 1.3259 1.9371 -0.0002 C.3 1 <0> 0.0432 17 H5 1.6416 2.1514 -1.0212 H 1 <0> 0.0948 18 O3 -0.0173 1.4282 0.0099 O.3 1 <0> -0.3410 19 C9 1.4229 3.1971 0.8623 C.3 1 <0> 0.0746 20 O4 0.6584 4.2449 0.2626 O.3 1 <0> -0.5628 21 O5 2.1374 0.8186 2.0319 O.3 1 <0> -0.5320 22 O6 1.6549 -1.5756 0.8932 O.3 1 <0> -0.5274 23 H6 -0.5111 -0.1704 -4.5285 H 1 <0> 0.1743 24 H7 0.5674 0.6684 -2.5068 H 1 <0> 0.1720 25 H8 1.0326 2.9867 1.8581 H 1 <0> 0.0660 26 H9 2.4654 3.5058 0.9386 H 1 <0> 0.0647 27 H10 0.6744 5.0759 0.7569 H 1 <0> 0.3867 28 H11 2.5702 1.5841 2.4342 H 1 <0> 0.3841 29 H12 2.5666 -1.8939 0.9444 H 1 <0> 0.3915 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC03870263 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -0.0877 3.9330 0.0231 C.2 1 <0> -0.2906 2 C2 -1.2383 3.2265 0.0303 C.2 1 <0> 0.1793 3 N1 -1.1939 1.8589 0.0178 N.am 1 <0> -0.5354 4 C3 -0.0144 1.2117 0.0087 C.2 1 <0> 0.6882 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4945 6 N2 1.1475 1.8910 0.0013 N.am 1 <0> -0.6648 7 H1 2.0150 1.3937 -0.0093 H 1 <0> 0.4374 8 C4 1.1464 3.2394 0.0081 C.2 1 <0> 0.5488 9 O2 2.1972 3.8549 0.0017 O.2 1 <0> -0.5151 10 C5 -2.4423 1.0923 0.0196 C.3 1 <0> 0.3104 11 H2 -3.0339 1.3225 -0.8664 H 1 <0> 0.1184 12 C6 -3.2555 1.3766 1.3081 C.3 1 <0> 0.0696 13 H3 -2.5952 1.4897 2.1679 H 1 <0> 0.0960 14 C7 -4.1143 0.0929 1.4374 C.3 1 <0> 0.0494 15 H4 -5.1119 0.2619 1.0321 H 1 <0> 0.0964 16 C8 -3.3602 -0.9544 0.5952 C.3 1 <0> 0.0410 17 H5 -3.9845 -1.2801 -0.2368 H 1 <0> 0.0935 18 O3 -2.1694 -0.3235 0.0950 O.3 1 <0> -0.3018 19 C9 -2.9860 -2.1532 1.4690 C.3 1 <0> 0.0835 20 O4 -2.3766 -3.1610 0.6596 O.3 1 <0> -0.5610 21 O5 -4.1942 -0.3256 2.8014 O.3 1 <0> -0.5516 22 O6 -4.0808 2.5319 1.1457 O.3 1 <0> -0.5487 23 H6 -0.1086 5.0128 0.0284 H 1 <0> 0.1754 24 H7 -2.1893 3.7383 0.0414 H 1 <0> 0.1852 25 H8 -2.2859 -1.8353 2.2416 H 1 <0> 0.0634 26 H9 -3.8843 -2.5566 1.9364 H 1 <0> 0.0582 27 H10 -2.1130 -3.9523 1.1489 H 1 <0> 0.3839 28 H11 -4.6745 -1.1549 2.9308 H 1 <0> 0.3881 29 H12 -4.6092 2.7506 1.9254 H 1 <0> 0.3976 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC03870264 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione @ATOM 1 C1 -2.2855 -1.9534 -2.1747 C.2 1 <0> -0.2959 2 C2 -1.8071 -0.7778 -1.7139 C.2 1 <0> 0.1782 3 N1 -2.6775 0.1841 -1.2786 N.am 1 <0> -0.5306 4 C3 -4.0052 -0.0326 -1.3006 C.2 1 <0> 0.7139 5 O1 -4.7606 0.8341 -0.9047 O.2 1 <0> -0.5386 6 N2 -4.5093 -1.1931 -1.7595 N.am 1 <0> -0.6611 7 H1 -5.4992 -1.3342 -1.7758 H 1 <0> 0.4374 8 C4 -3.6849 -2.1662 -2.1973 C.2 1 <0> 0.5514 9 O2 -4.1400 -3.2182 -2.6088 O.2 1 <0> -0.5175 10 C5 -2.1586 1.4594 -0.7782 C.3 1 <0> 0.3108 11 H2 -2.7687 2.2807 -1.1542 H 1 <0> 0.1496 12 C6 -2.1697 1.4612 0.7628 C.3 1 <0> 0.0791 13 H3 -2.7424 2.3088 1.1392 H 1 <0> 0.1070 14 C7 -0.6779 1.5992 1.1528 C.3 1 <0> 0.0480 15 H4 -0.4350 0.9533 1.9965 H 1 <0> 0.0938 16 C8 0.0400 1.1204 -0.1348 C.3 1 <0> 0.0320 17 H5 0.0798 0.0317 -0.1698 H 1 <0> 0.0963 18 O3 -0.7910 1.6332 -1.1983 O.3 1 <0> -0.3319 19 C9 1.4483 1.7124 -0.2184 C.3 1 <0> 0.0774 20 O4 2.1106 1.2043 -1.3782 O.3 1 <0> -0.5635 21 O5 -0.3498 2.9592 1.4438 O.3 1 <0> -0.5438 22 O6 -2.7053 0.2335 1.2606 O.3 1 <0> -0.5410 23 H6 -1.6095 -2.7210 -2.5216 H 1 <0> 0.1713 24 H7 -0.7426 -0.5977 -1.6888 H 1 <0> 0.1757 25 H8 1.3826 2.7985 -0.2840 H 1 <0> 0.0674 26 H9 2.0122 1.4357 0.6725 H 1 <0> 0.0672 27 H10 3.0106 1.5381 -1.4951 H 1 <0> 0.3888 28 H11 0.5913 3.1107 1.6064 H 1 <0> 0.3865 29 H12 -2.6826 0.1565 2.2242 H 1 <0> 0.3920 @BOND 1 1 8 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 24 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC00895099 19 18 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-butanoic acid @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1644 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0954 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1486 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0188 5 H1 -0.7436 2.6691 1.2728 H 1 <0> 0.1369 6 C5 -2.1427 1.0576 1.2775 C.2 1 <0> 0.4548 7 O1 -2.4256 0.0929 1.9477 O.co2 1 <0> -0.6191 8 H2 1.4079 2.7053 0.0031 H 1 <0> 0.0682 9 H3 1.9499 1.2543 0.8802 H 1 <0> 0.0467 10 H4 1.9329 1.2639 -0.8996 H 1 <0> 0.0770 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0866 12 H6 -0.2425 1.2411 -2.1283 H 1 <0> 0.0609 13 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0887 14 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0612 15 H9 0.0090 0.0841 2.4746 H 1 <0> 0.4338 16 H10 0.9118 1.4805 2.5066 H 1 <0> 0.4184 17 O2 -3.0876 1.6648 0.5425 O.co2 1 <0> -0.6967 18 N1 -0.0334 1.1019 2.4750 N.4 1 <0> -0.6260 19 H11 -0.5478 1.4154 3.3065 H 1 <0> 0.4360 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 2 15 6 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC08860458 73 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1768 3.2820 -1.8516 C.3 1 <0> -0.1543 2 C2 0.0572 1.8079 -1.5150 C.3 1 <0> -0.1254 3 C3 0.5419 1.0702 -2.7647 C.3 1 <0> -0.1221 4 C4 0.7759 -0.4039 -2.4282 C.3 1 <0> -0.1138 5 C5 1.2606 -1.1416 -3.6778 C.3 1 <0> -0.1036 6 C6 1.4911 -2.5935 -3.3463 C.2 1 <0> -0.1580 7 C7 0.9312 -3.5283 -4.0735 C.2 1 <0> -0.1521 8 C8 0.1815 -3.1595 -5.3278 C.3 1 <0> -0.0835 9 C9 0.7049 -3.9729 -6.4834 C.2 1 <0> -0.1287 10 C10 -0.1367 -4.6859 -7.2318 C.2 1 <0> -0.1386 11 C11 -1.5816 -4.5697 -7.0221 C.2 1 <0> -0.1080 12 C12 -2.4296 -5.3537 -7.7192 C.2 1 <0> -0.1255 13 C13 -3.8746 -5.2375 -7.5095 C.2 1 <0> -0.1020 14 C14 -4.7124 -6.0122 -8.1983 C.2 1 <0> -0.1455 15 C15 -6.1991 -5.8926 -7.9825 C.3 1 <0> -0.0431 16 H1 -6.3969 -5.1270 -7.2323 H 1 <0> 0.0986 17 C16 -6.7541 -7.2344 -7.5004 C.3 1 <0> 0.1307 18 H2 -6.6087 -7.9872 -8.2752 H 1 <0> 0.1107 19 C17 -8.2479 -7.0911 -7.2025 C.3 1 <0> -0.1519 20 C18 -8.8310 -8.4605 -6.8483 C.3 1 <0> -0.0895 21 C19 -10.3249 -8.3172 -6.5504 C.3 1 <0> -0.1817 22 C20 -10.8992 -9.6661 -6.2015 C.2 1 <0> 0.4860 23 O1 -10.1804 -10.6508 -6.1920 O.co2 1 <0> -0.6956 24 O2 -12.0828 -9.7727 -5.9287 O.co2 1 <0> -0.7081 25 O3 -6.0678 -7.6347 -6.3126 O.3 1 <0> -0.5353 26 S1 -7.0014 -5.4319 -9.5428 S.3 1 <0> -0.2237 27 C21 -6.3440 -3.7801 -9.9034 C.3 1 <0> -0.1333 28 C22 -7.0408 -3.2131 -11.1419 C.3 1 <0> 0.0328 29 H3 -6.9354 -3.9132 -11.9706 H 1 <0> 0.1710 30 C23 -6.4104 -1.8958 -11.5139 C.2 1 <0> 0.4902 31 O4 -6.9477 -0.8555 -11.1975 O.2 1 <0> -0.5443 32 N1 -5.2496 -1.8736 -12.1983 N.am 1 <0> -0.6582 33 C24 -4.6368 -0.5930 -12.5600 C.3 1 <0> 0.0426 34 C25 -3.3567 -0.8440 -13.3146 C.2 1 <0> 0.4889 35 O5 -2.9902 -1.9867 -13.5303 O.co2 1 <0> -0.6861 36 O6 -2.6875 0.0955 -13.7094 O.co2 1 <0> -0.6731 37 N2 -8.4663 -3.0091 -10.8514 N.4 1 <0> -0.6173 38 H4 0.7555 3.7280 -2.1981 H 1 <0> 0.0534 39 H5 -0.9304 3.3606 -2.6351 H 1 <0> 0.0538 40 H6 -0.5221 3.8076 -0.9613 H 1 <0> 0.0528 41 H7 0.8109 1.7293 -0.7315 H 1 <0> 0.0600 42 H8 -0.8750 1.3619 -1.1685 H 1 <0> 0.0603 43 H9 -0.2117 1.1488 -3.5482 H 1 <0> 0.0616 44 H10 1.4742 1.5162 -3.1112 H 1 <0> 0.0616 45 H11 1.5296 -0.4825 -1.6446 H 1 <0> 0.0612 46 H12 -0.1564 -0.8499 -2.0816 H 1 <0> 0.0618 47 H13 0.5070 -1.0630 -4.4614 H 1 <0> 0.0761 48 H14 2.1929 -0.6956 -4.0244 H 1 <0> 0.0695 49 H15 2.1179 -2.8634 -2.5093 H 1 <0> 0.1091 50 H16 1.0068 -4.5632 -3.7742 H 1 <0> 0.1098 51 H17 -0.8801 -3.3649 -5.1902 H 1 <0> 0.0803 52 H18 0.3223 -2.0990 -5.5367 H 1 <0> 0.0871 53 H19 1.7619 -3.9782 -6.7051 H 1 <0> 0.1156 54 H20 0.2469 -5.3493 -7.9928 H 1 <0> 0.1176 55 H21 -1.9682 -3.8562 -6.3093 H 1 <0> 0.1179 56 H22 -2.0431 -6.0672 -8.4319 H 1 <0> 0.1186 57 H23 -4.2611 -4.5241 -6.7967 H 1 <0> 0.1105 58 H24 -4.3259 -6.7257 -8.9110 H 1 <0> 0.1283 59 H25 -8.3874 -6.4089 -6.3639 H 1 <0> 0.0618 60 H26 -8.7573 -6.6956 -8.0813 H 1 <0> 0.0717 61 H27 -8.6916 -9.1428 -7.6869 H 1 <0> 0.0598 62 H28 -8.3216 -8.8561 -5.9696 H 1 <0> 0.0680 63 H29 -10.4643 -7.6350 -5.7118 H 1 <0> 0.0531 64 H30 -10.8343 -7.9217 -7.4291 H 1 <0> 0.0520 65 H31 -6.1539 -7.0102 -5.5793 H 1 <0> 0.3729 66 H32 -6.5245 -3.1235 -9.0523 H 1 <0> 0.1118 67 H33 -5.2721 -3.8483 -10.0888 H 1 <0> 0.1355 68 H34 -4.8198 -2.7056 -12.4514 H 1 <0> 0.4179 69 H35 -5.3237 -0.0261 -13.1883 H 1 <0> 0.0786 70 H36 -4.4198 -0.0256 -11.6550 H 1 <0> 0.0782 71 H37 -8.9258 -2.6351 -11.6682 H 1 <0> 0.4401 72 H38 -8.8883 -3.8911 -10.6023 H 1 <0> 0.4423 73 H39 -8.5638 -2.3610 -10.0843 H 1 <0> 0.4398 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 47 1 16 5 48 1 17 6 7 2 18 6 49 1 19 7 8 1 20 7 50 1 21 8 9 1 22 8 51 1 23 8 52 1 24 9 10 2 25 9 53 1 26 10 11 1 27 10 54 1 28 11 12 2 29 11 55 1 30 12 13 1 31 12 56 1 32 13 14 2 33 13 57 1 34 14 15 1 35 14 58 1 36 15 16 1 37 15 17 1 38 15 26 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 59 1 44 19 60 1 45 20 21 1 46 20 61 1 47 20 62 1 48 21 22 1 49 21 63 1 50 21 64 1 51 22 23 2 52 22 24 1 53 25 65 1 54 26 27 1 55 27 28 1 56 27 66 1 57 27 67 1 58 28 29 1 59 28 30 1 60 28 37 1 61 30 31 2 62 30 32 am 63 32 33 1 64 32 68 1 65 33 34 1 66 33 69 1 67 33 70 1 68 34 35 2 69 34 36 1 70 37 71 1 71 37 72 1 72 37 73 1 @MOLECULE ZINC03875543 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4430 1.5456 -0.5680 C.3 1 <0> -0.2027 2 C2 -0.2559 0.0682 -0.3370 C.2 1 <0> 0.3350 3 O1 0.8564 -0.3908 -0.2345 O.2 1 <0> -0.4680 4 C3 -1.4568 -0.8364 -0.2339 C.3 1 <0> -0.1444 5 C4 -0.9927 -2.2755 -0.0007 C.3 1 <0> 0.0762 6 H1 -0.2506 -2.5443 -0.7524 H 1 <0> 0.0639 7 C5 -0.3814 -2.3900 1.3720 C.ar 1 <0> -0.0342 8 C6 -1.1123 -2.0241 2.4868 C.ar 1 <0> -0.1157 9 C7 -0.5516 -2.1291 3.7460 C.ar 1 <0> -0.1332 10 C8 0.7398 -2.6005 3.8904 C.ar 1 <0> -0.1432 11 C9 1.4704 -2.9673 2.7756 C.ar 1 <0> -0.1318 12 C10 0.9082 -2.8663 1.5168 C.ar 1 <0> -0.0928 13 C11 -2.1729 -3.2069 -0.1043 C.2 1 <0> -0.4777 14 C12 -1.9718 -4.5861 -0.3229 C.2 1 <0> 0.4214 15 O2 -0.8503 -5.0544 -0.4319 O.2 1 <0> -0.5412 16 C13 -3.1732 -5.4406 -0.4140 C.ar 1 <0> -0.2115 17 C14 -3.0720 -6.8138 -0.6278 C.ar 1 <0> -0.0414 18 C15 -4.2174 -7.5759 -0.7062 C.ar 1 <0> -0.1700 19 C16 -5.4635 -6.9813 -0.5738 C.ar 1 <0> -0.0782 20 C17 -5.5760 -5.6236 -0.3619 C.ar 1 <0> -0.1568 21 C18 -4.4330 -4.8380 -0.2794 C.ar 1 <0> 0.1617 22 O3 -4.5199 -3.5073 -0.0716 O.3 1 <0> -0.2737 23 C19 -3.4371 -2.7247 0.0177 C.2 1 <0> 0.4505 24 O4 -3.6087 -1.4032 0.2326 O.3 1 <0> -0.6358 25 H2 0.5312 2.0324 -0.6139 H 1 <0> 0.0689 26 H3 -0.9721 1.7022 -1.5080 H 1 <0> 0.0851 27 H4 -1.0233 1.9707 0.2509 H 1 <0> 0.0859 28 H5 -2.0820 -0.5166 0.5998 H 1 <0> 0.1352 29 H6 -2.0307 -0.7851 -1.1591 H 1 <0> 0.0925 30 H7 -2.1213 -1.6557 2.3740 H 1 <0> 0.1231 31 H8 -1.1224 -1.8425 4.6169 H 1 <0> 0.1095 32 H9 1.1781 -2.6819 4.8740 H 1 <0> 0.1078 33 H10 2.4795 -3.3353 2.8884 H 1 <0> 0.1092 34 H11 1.4776 -3.1564 0.6462 H 1 <0> 0.1142 35 H12 -2.1022 -7.2777 -0.7318 H 1 <0> 0.1313 36 H13 -4.1445 -8.6407 -0.8718 H 1 <0> 0.1223 37 H14 -6.3547 -7.5879 -0.6376 H 1 <0> 0.1266 38 H15 -6.5514 -5.1712 -0.2606 H 1 <0> 0.1316 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 28 1 9 4 29 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 ar 22 11 33 1 23 12 34 1 24 13 23 2 25 13 14 1 26 14 15 2 27 14 16 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 35 1 32 18 19 ar 33 18 36 1 34 19 20 ar 35 19 37 1 36 20 21 ar 37 20 38 1 38 21 22 1 39 22 23 1 40 23 24 1 @MOLECULE ZINC03619859 37 38 0 0 0 SMALL USER_CHARGES 1-(1-methyl-1-phenyl-ethyl)piperidine @ATOM 1 C1 2.4596 -0.0967 3.5867 C.3 1 <0> -0.1730 2 C2 2.9914 -0.5500 2.2256 C.3 1 <0> 0.1133 3 C3 2.9419 -2.0769 2.1415 C.3 1 <0> -0.1738 4 C4 4.4151 -0.0838 2.0620 C.ar 1 <0> -0.1266 5 C5 4.8815 0.2884 0.8151 C.ar 1 <0> -0.1332 6 C6 6.1861 0.7206 0.6658 C.ar 1 <0> -0.1003 7 C7 7.0271 0.7712 1.7617 C.ar 1 <0> -0.0963 8 C8 6.5623 0.3936 3.0077 C.ar 1 <0> -0.1014 9 C9 5.2563 -0.0337 3.1578 C.ar 1 <0> -0.0922 10 C10 0.7977 -0.5157 1.2025 C.3 1 <0> -0.0104 11 C11 0.0065 -0.0068 -0.0046 C.3 1 <0> -0.1457 12 C12 -0.0312 1.5236 0.0243 C.3 1 <0> -0.1385 13 C13 1.4024 2.0617 0.0273 C.3 1 <0> -0.1451 14 C14 2.1531 1.4928 1.2335 C.3 1 <0> -0.0103 15 H1 1.4298 -0.4339 3.7051 H 1 <0> 0.0844 16 H2 3.0752 -0.5243 4.3781 H 1 <0> 0.1062 17 H3 2.4948 0.9911 3.6467 H 1 <0> 0.0836 18 H4 3.3208 -2.3999 1.1719 H 1 <0> 0.0814 19 H5 3.5575 -2.5045 2.9329 H 1 <0> 0.1058 20 H6 1.9122 -2.4141 2.2599 H 1 <0> 0.0865 21 H7 4.2256 0.2450 -0.0419 H 1 <0> 0.1133 22 H8 6.5493 1.0153 -0.3076 H 1 <0> 0.1354 23 H9 8.0474 1.1053 1.6445 H 1 <0> 0.1362 24 H10 7.2195 0.4327 3.8638 H 1 <0> 0.1374 25 H11 4.8932 -0.3287 4.1312 H 1 <0> 0.1349 26 H12 0.3074 -0.1922 2.1206 H 1 <0> 0.1314 27 H13 0.8386 -1.6047 1.1770 H 1 <0> 0.1314 28 H14 -1.0105 -0.3968 0.0362 H 1 <0> 0.1125 29 H15 0.4886 -0.3416 -0.9231 H 1 <0> 0.0862 30 H16 -0.5566 1.8918 -0.8568 H 1 <0> 0.0942 31 H17 -0.5477 1.8583 0.9239 H 1 <0> 0.0818 32 H18 1.9064 1.7594 -0.8906 H 1 <0> 0.0852 33 H19 1.3826 3.1496 0.0910 H 1 <0> 0.1117 34 H20 1.6564 1.8069 2.1515 H 1 <0> 0.1313 35 H21 3.1784 1.8627 1.2306 H 1 <0> 0.1294 36 N1 2.1747 0.0181 1.1333 N.4 1 <0> -0.3880 37 H22 2.5903 -0.2484 0.2330 H 1 <0> 0.4212 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 36 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 21 1 15 6 7 ar 16 6 22 1 17 7 8 ar 18 7 23 1 19 8 9 ar 20 8 24 1 21 9 25 1 22 10 11 1 23 10 26 1 24 10 27 1 25 10 36 1 26 11 12 1 27 11 28 1 28 11 29 1 29 12 13 1 30 12 30 1 31 12 31 1 32 13 14 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 14 36 1 38 36 37 1 @MOLECULE ZINC06920378 67 66 0 0 0 SMALL USER_CHARGES docosanoic acid @ATOM 1 C1 16.4397 22.9199 -0.0318 C.3 1 <0> -0.1540 2 C2 16.3803 21.3911 -0.0395 C.3 1 <0> -0.1262 3 C3 14.9192 20.9373 -0.0280 C.3 1 <0> -0.1212 4 C4 14.8599 19.4085 -0.0356 C.3 1 <0> -0.1212 5 C5 13.3987 18.9548 -0.0241 C.3 1 <0> -0.1206 6 C6 13.3394 17.4259 -0.0317 C.3 1 <0> -0.1206 7 C7 11.8783 16.9722 -0.0202 C.3 1 <0> -0.1205 8 C8 11.8189 15.4434 -0.0279 C.3 1 <0> -0.1206 9 C9 10.3578 14.9897 -0.0163 C.3 1 <0> -0.1204 10 C10 10.2985 13.4608 -0.0240 C.3 1 <0> -0.1206 11 C11 8.8373 13.0071 -0.0125 C.3 1 <0> -0.1204 12 C12 8.7780 11.4783 -0.0201 C.3 1 <0> -0.1205 13 C13 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1202 14 C14 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1205 15 C15 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1199 16 C16 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1205 17 C17 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1192 18 C18 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1194 19 C19 2.7554 5.0768 0.0030 C.3 1 <0> -0.1198 20 C20 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 21 C21 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 22 C22 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 23 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 24 H1 15.9319 23.3076 -0.9149 H 1 <0> 0.0532 25 H2 15.9489 23.2981 0.8649 H 1 <0> 0.0532 26 H3 17.4806 23.2431 -0.0400 H 1 <0> 0.0530 27 H4 16.8882 21.0033 0.8436 H 1 <0> 0.0602 28 H5 16.8712 21.0129 -0.9362 H 1 <0> 0.0602 29 H6 14.4114 21.3251 -0.9111 H 1 <0> 0.0605 30 H7 14.4284 21.3155 0.8688 H 1 <0> 0.0605 31 H8 15.3677 19.0208 0.8475 H 1 <0> 0.0604 32 H9 15.3507 19.0303 -0.9323 H 1 <0> 0.0604 33 H10 12.8909 19.3425 -0.9072 H 1 <0> 0.0603 34 H11 12.9079 19.3330 0.8727 H 1 <0> 0.0603 35 H12 13.8472 17.0382 0.8514 H 1 <0> 0.0603 36 H13 13.8302 17.0478 -0.9285 H 1 <0> 0.0603 37 H14 11.3704 17.3600 -0.9033 H 1 <0> 0.0602 38 H15 11.3874 17.3504 0.8765 H 1 <0> 0.0602 39 H16 12.3268 15.0556 0.8553 H 1 <0> 0.0602 40 H17 12.3098 15.0652 -0.9246 H 1 <0> 0.0602 41 H18 9.8500 15.3774 -0.8994 H 1 <0> 0.0601 42 H19 9.8670 15.3678 0.8804 H 1 <0> 0.0601 43 H20 10.8063 13.0731 0.8591 H 1 <0> 0.0602 44 H21 10.7893 13.0826 -0.9207 H 1 <0> 0.0602 45 H22 8.3295 13.3948 -0.8956 H 1 <0> 0.0600 46 H23 8.3465 13.3853 0.8843 H 1 <0> 0.0600 47 H24 9.2858 11.0905 0.8630 H 1 <0> 0.0601 48 H25 9.2688 11.1001 -0.9169 H 1 <0> 0.0601 49 H26 6.8090 11.4123 -0.8917 H 1 <0> 0.0599 50 H27 6.8260 11.4027 0.8882 H 1 <0> 0.0598 51 H28 7.7653 9.1080 0.8669 H 1 <0> 0.0600 52 H29 7.7483 9.1175 -0.9130 H 1 <0> 0.0600 53 H30 5.2886 9.4297 -0.8878 H 1 <0> 0.0595 54 H31 5.3056 9.4201 0.8920 H 1 <0> 0.0595 55 H32 6.2449 7.1254 0.8707 H 1 <0> 0.0599 56 H33 6.2279 7.1350 -0.9091 H 1 <0> 0.0599 57 H34 3.7681 7.4471 -0.8840 H 1 <0> 0.0587 58 H35 3.7851 7.4376 0.8959 H 1 <0> 0.0587 59 H36 4.7244 5.1428 0.8746 H 1 <0> 0.0595 60 H37 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 61 H38 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 62 H39 2.2646 5.4550 0.8998 H 1 <0> 0.0553 63 H40 3.2039 3.1603 0.8785 H 1 <0> 0.0583 64 H41 3.1869 3.1698 -0.9014 H 1 <0> 0.0583 65 H42 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 66 H43 0.7441 3.4725 0.9036 H 1 <0> 0.0612 67 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 1 27 9 41 1 28 9 42 1 29 10 11 1 30 10 43 1 31 10 44 1 32 11 12 1 33 11 45 1 34 11 46 1 35 12 13 1 36 12 47 1 37 12 48 1 38 13 14 1 39 13 49 1 40 13 50 1 41 14 15 1 42 14 51 1 43 14 52 1 44 15 16 1 45 15 53 1 46 15 54 1 47 16 17 1 48 16 55 1 49 16 56 1 50 17 18 1 51 17 57 1 52 17 58 1 53 18 19 1 54 18 59 1 55 18 60 1 56 19 20 1 57 19 61 1 58 19 62 1 59 20 21 1 60 20 63 1 61 20 64 1 62 21 22 1 63 21 65 1 64 21 66 1 65 22 23 2 66 22 67 1 @MOLECULE ZINC00332748 18 18 0 0 0 SMALL USER_CHARGES 4-methoxybenzoic acid @ATOM 1 C1 2.4158 4.1128 0.0011 C.3 1 <0> 0.0296 2 O1 1.1537 3.4427 0.0096 O.3 1 <0> -0.3231 3 C2 1.1765 2.0859 0.0020 C.ar 1 <0> 0.1144 4 C3 -0.0166 1.3726 0.0096 C.ar 1 <0> -0.1682 5 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0491 6 C5 1.2232 -0.6845 -0.0133 C.ar 1 <0> -0.1495 7 C6 2.4207 0.0368 -0.0210 C.ar 1 <0> -0.0400 8 C7 2.3930 1.4132 -0.0133 C.ar 1 <0> -0.2248 9 C8 1.2480 -2.1589 -0.0210 C.2 1 <0> 0.4917 10 O2 0.2061 -2.7841 -0.0140 O.co2 1 <0> -0.6340 11 H1 2.9862 3.8246 0.8841 H 1 <0> 0.0526 12 H2 2.9691 3.8342 -0.8957 H 1 <0> 0.0526 13 H3 2.2548 5.1908 0.0085 H 1 <0> 0.0933 14 H4 -0.9596 1.8990 0.0169 H 1 <0> 0.1242 15 H5 -0.9253 -0.5575 0.0083 H 1 <0> 0.1341 16 H6 3.3661 -0.4851 -0.0325 H 1 <0> 0.1330 17 H7 3.3177 1.9712 -0.0195 H 1 <0> 0.1215 18 O3 2.4260 -2.8129 -0.0358 O.co2 1 <0> -0.7582 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 16 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC14096289 39 39 0 0 0 SMALL USER_CHARGES (1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane @ATOM 1 C1 -4.0068 5.7590 2.7512 C.3 1 <0> -0.1213 2 C2 -2.5854 6.1200 2.4040 C.2 1 <0> -0.1173 3 C3 -1.9231 6.9667 3.1526 C.2 1 <0> -0.1997 4 C4 -1.9260 5.5068 1.1956 C.3 1 <0> -0.0522 5 H1 -0.9074 5.8845 1.1066 H 1 <0> 0.0738 6 C5 -2.7184 5.8758 -0.0601 C.3 1 <0> -0.1130 7 C6 -2.0489 5.2533 -1.2869 C.3 1 <0> -0.1052 8 C7 -2.0167 3.7313 -1.1331 C.3 1 <0> -0.0210 9 C8 -1.2243 3.3623 0.1226 C.3 1 <0> -0.0385 10 H2 -0.2058 3.7401 0.0336 H 1 <0> 0.0767 11 C9 -1.8938 3.9848 1.3494 C.3 1 <0> -0.1080 12 C10 -1.1927 1.8633 0.2741 C.2 1 <0> -0.1088 13 C11 -1.9653 1.2775 1.1550 C.2 1 <0> -0.2069 14 C12 -0.2722 1.0381 -0.5878 C.3 1 <0> -0.1196 15 C13 -3.4464 3.2011 -1.0082 C.3 1 <0> -0.1485 16 C14 -1.3573 3.1181 -2.3415 C.2 1 <0> -0.1375 17 C15 -2.0196 2.2713 -3.0901 C.2 1 <0> -0.1990 18 H3 -4.3898 5.0471 2.0201 H 1 <0> 0.0618 19 H4 -4.0356 5.3109 3.7444 H 1 <0> 0.0652 20 H5 -4.6230 6.6581 2.7402 H 1 <0> 0.0653 21 H6 -2.3957 7.4062 4.0186 H 1 <0> 0.0965 22 H7 -0.9045 7.2254 2.9037 H 1 <0> 0.0961 23 H8 -3.7369 5.4980 0.0289 H 1 <0> 0.0684 24 H9 -2.7413 6.9601 -0.1697 H 1 <0> 0.0631 25 H10 -2.6134 5.5162 -2.1815 H 1 <0> 0.0658 26 H11 -1.0303 5.6310 -1.3759 H 1 <0> 0.0634 27 H12 -2.9124 3.6071 1.4384 H 1 <0> 0.0731 28 H13 -1.3293 3.7219 2.2440 H 1 <0> 0.0651 29 H14 -1.9426 0.2032 1.2636 H 1 <0> 0.0935 30 H15 -2.6217 1.8692 1.7758 H 1 <0> 0.1013 31 H16 -0.8186 0.6737 -1.4578 H 1 <0> 0.0701 32 H17 0.5659 1.6526 -0.9163 H 1 <0> 0.0596 33 H18 0.1018 0.1910 -0.0127 H 1 <0> 0.0590 34 H19 -3.9120 3.6184 -0.1154 H 1 <0> 0.0610 35 H20 -4.0204 3.4931 -1.8876 H 1 <0> 0.0551 36 H21 -3.4254 2.1139 -0.9326 H 1 <0> 0.0615 37 H22 -0.3387 3.3768 -2.5903 H 1 <0> 0.1052 38 H23 -3.0382 2.0127 -2.8413 H 1 <0> 0.1020 39 H24 -1.5470 1.8319 -3.9561 H 1 <0> 0.0938 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 2 6 2 4 1 7 3 21 1 8 3 22 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 23 1 14 6 24 1 15 7 8 1 16 7 25 1 17 7 26 1 18 8 9 1 19 8 15 1 20 8 16 1 21 9 10 1 22 9 11 1 23 9 12 1 24 11 27 1 25 11 28 1 26 12 13 2 27 12 14 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 2 37 16 37 1 38 17 38 1 39 17 39 1 @MOLECULE ZINC00332736 28 29 0 0 0 SMALL USER_CHARGES 2-(1-methylindol-3-yl)ethanamine @ATOM 1 C1 2.4811 1.3964 -0.0137 C.3 1 <0> 0.0707 2 N1 1.0971 1.8764 0.0017 N.pl3 1 <0> -0.4794 3 C2 -0.0126 1.0758 0.0080 C.2 1 <0> 0.0837 4 C3 -1.1221 1.8313 0.0168 C.2 1 <0> -0.2094 5 C4 -0.6875 3.2303 0.0260 C.ar 1 <0> -0.1008 6 C5 0.7191 3.2004 0.0124 C.ar 1 <0> 0.0944 7 C6 1.4261 4.3982 0.0114 C.ar 1 <0> -0.1207 8 C7 0.7441 5.5954 0.0237 C.ar 1 <0> -0.0936 9 C8 -0.6436 5.6195 0.0366 C.ar 1 <0> -0.1328 10 C9 -1.3581 4.4545 0.0378 C.ar 1 <0> -0.0844 11 C10 -2.5449 1.3346 0.0196 C.3 1 <0> -0.0602 12 C11 -3.0734 1.2929 -1.4156 C.3 1 <0> -0.0035 13 H1 2.8149 1.2830 -1.0451 H 1 <0> 0.0765 14 H2 3.1207 2.1154 0.4982 H 1 <0> 0.0868 15 H3 2.5375 0.4337 0.4943 H 1 <0> 0.0885 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1703 17 H5 2.5060 4.3899 0.0007 H 1 <0> 0.1239 18 H6 1.2948 6.5244 0.0229 H 1 <0> 0.1314 19 H7 -1.1628 6.5664 0.0454 H 1 <0> 0.1271 20 H8 -2.4377 4.4810 0.0475 H 1 <0> 0.1180 21 H9 -2.5792 0.3331 0.4487 H 1 <0> 0.0904 22 H10 -3.1631 2.0064 0.6151 H 1 <0> 0.0917 23 H11 -3.0390 2.2943 -1.8447 H 1 <0> 0.1344 24 H12 -2.4551 0.6211 -2.0111 H 1 <0> 0.1303 25 H13 -5.0408 1.3778 -0.8153 H 1 <0> 0.4367 26 H14 -4.8323 0.7720 -2.3500 H 1 <0> 0.4395 27 N2 -4.4567 0.7855 -1.4032 N.4 1 <0> -0.6478 28 H15 -4.4624 -0.1698 -1.0269 H 1 <0> 0.4384 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 16 1 9 4 5 1 10 4 11 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 7 8 ar 15 7 17 1 16 8 9 ar 17 8 18 1 18 9 10 ar 19 9 19 1 20 10 20 1 21 11 12 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 27 1 27 25 27 1 28 26 27 1 29 27 28 1 @MOLECULE ZINC14516984 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3837 0.0096 C.ar 1 <0> -0.1469 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0990 3 C3 -1.1734 -0.7229 0.0089 C.ar 1 <0> -0.1314 4 C4 -2.3924 -0.0534 0.0242 C.ar 1 <0> 0.0920 5 C5 -2.4061 1.3535 0.0323 C.ar 1 <0> -0.1122 6 C6 -1.2031 2.0617 0.0303 C.ar 1 <0> -0.0718 7 C7 -3.8178 1.7444 0.0478 C.2 1 <0> -0.2062 8 C8 -4.5386 0.6120 0.0481 C.2 1 <0> 0.0501 9 N1 -3.7041 -0.4723 0.0341 N.pl3 1 <0> -0.5981 10 H1 0.9136 1.9321 0.0037 H 1 <0> 0.1229 11 H2 0.9476 -0.5258 -0.0098 H 1 <0> 0.1255 12 H3 -1.1483 -1.8026 0.0022 H 1 <0> 0.1194 13 H4 -1.2100 3.1417 0.0364 H 1 <0> 0.1222 14 H5 -4.2051 2.7525 0.0575 H 1 <0> 0.1470 15 H6 -3.9934 -1.3981 0.0318 H 1 <0> 0.4156 16 H7 -5.6175 0.5639 0.0579 H 1 <0> 0.1711 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 14 1 14 7 8 2 15 8 9 1 16 8 16 1 17 9 15 1 @MOLECULE ZINC02017145 15 14 0 0 0 SMALL USER_CHARGES 2-methylbutanenitrile @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1547 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1183 3 C3 -2.1642 1.0497 1.2777 C.3 1 <0> 0.0034 4 H1 -2.1517 -0.0361 1.1822 H 1 <0> 0.1144 5 C4 -2.9403 1.6557 0.1066 C.3 1 <0> -0.1494 6 C5 -2.8155 1.4233 2.5438 C.1 1 <0> 0.2060 7 N1 -3.3181 1.7117 3.5209 N.1 1 <0> -0.4351 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0594 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0611 10 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0622 11 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0708 12 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0720 13 H7 -3.9629 1.2784 0.1144 H 1 <0> 0.0641 14 H8 -2.9529 2.7414 0.2022 H 1 <0> 0.0640 15 H9 -2.4580 1.3790 -0.8309 H 1 <0> 0.0799 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 13 1 12 5 14 1 13 5 15 1 14 6 7 3 @MOLECULE ZINC08860472 52 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2036 1.5451 -0.6362 C.3 1 <0> -0.1547 2 C2 -0.1644 0.0157 -0.6244 C.3 1 <0> -0.1252 3 C3 -1.5658 -0.5282 -0.3391 C.3 1 <0> -0.1224 4 C4 -1.5266 -2.0577 -0.3272 C.3 1 <0> -0.1138 5 C5 -2.9279 -2.6016 -0.0419 C.3 1 <0> -0.1042 6 C6 -2.8893 -4.1080 -0.0302 C.2 1 <0> -0.1528 7 C7 -3.3764 -4.7678 0.9913 C.2 1 <0> -0.1584 8 C8 -4.1261 -4.0347 2.0736 C.3 1 <0> -0.0887 9 C9 -5.4957 -4.6858 2.2761 C.3 1 <0> -0.0070 10 H1 -5.9278 -5.1619 1.3959 H 1 <0> 0.1219 11 C10 -6.4529 -4.0362 3.2775 C.3 1 <0> -0.0049 12 H2 -7.5205 -4.0818 3.0626 H 1 <0> 0.1239 13 O1 -5.7751 -5.2660 3.5518 O.3 1 <0> -0.3540 14 C11 -5.9757 -2.7789 4.0073 C.3 1 <0> -0.1079 15 C12 -7.1163 -2.2207 4.8607 C.3 1 <0> -0.1182 16 C13 -6.6391 -0.9635 5.5905 C.3 1 <0> -0.1186 17 C14 -7.7798 -0.4053 6.4439 C.3 1 <0> -0.1194 18 C15 -7.3026 0.8519 7.1737 C.3 1 <0> -0.1205 19 C16 -8.4432 1.4101 8.0271 C.3 1 <0> -0.0937 20 C17 -7.9660 2.6673 8.7569 C.3 1 <0> -0.1838 21 C18 -9.0895 3.2171 9.5974 C.2 1 <0> 0.4871 22 O2 -10.1716 2.6555 9.6115 O.co2 1 <0> -0.7000 23 O3 -8.9164 4.2236 10.2634 O.co2 1 <0> -0.7100 24 H3 0.7947 1.9326 -0.8395 H 1 <0> 0.0526 25 H4 -0.8901 1.8850 -1.4117 H 1 <0> 0.0533 26 H5 -0.5434 1.9074 0.3341 H 1 <0> 0.0549 27 H6 0.1753 -0.3466 -1.5946 H 1 <0> 0.0593 28 H7 0.5220 -0.3242 0.1511 H 1 <0> 0.0603 29 H8 -1.9055 -0.1660 0.6312 H 1 <0> 0.0630 30 H9 -2.2523 -0.1884 -1.1145 H 1 <0> 0.0617 31 H10 -1.1868 -2.4199 -1.2975 H 1 <0> 0.0609 32 H11 -0.8401 -2.3975 0.4482 H 1 <0> 0.0620 33 H12 -3.2676 -2.2393 0.9284 H 1 <0> 0.0767 34 H13 -3.6144 -2.2617 -0.8174 H 1 <0> 0.0708 35 H14 -2.4600 -4.6437 -0.8640 H 1 <0> 0.1097 36 H15 -3.2408 -5.8372 1.0577 H 1 <0> 0.1100 37 H16 -3.5600 -4.0824 3.0039 H 1 <0> 0.0814 38 H17 -4.2586 -2.9928 1.7820 H 1 <0> 0.0954 39 H18 -5.1310 -3.0298 4.6489 H 1 <0> 0.0735 40 H19 -5.6678 -2.0300 3.2776 H 1 <0> 0.0798 41 H20 -7.9610 -1.9699 4.2191 H 1 <0> 0.0652 42 H21 -7.4242 -2.9696 5.5904 H 1 <0> 0.0639 43 H22 -5.7945 -1.2144 6.2321 H 1 <0> 0.0597 44 H23 -6.3313 -0.2146 4.8608 H 1 <0> 0.0606 45 H24 -8.6244 -0.1544 5.8023 H 1 <0> 0.0604 46 H25 -8.0876 -1.1542 7.1736 H 1 <0> 0.0600 47 H26 -6.4579 0.6010 7.8153 H 1 <0> 0.0538 48 H27 -6.9947 1.6008 6.4439 H 1 <0> 0.0540 49 H28 -9.2879 1.6610 7.3854 H 1 <0> 0.0572 50 H29 -8.7511 0.6612 8.7568 H 1 <0> 0.0571 51 H30 -7.1214 2.4165 9.3985 H 1 <0> 0.0540 52 H31 -7.6582 3.4162 8.0271 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 17 1 37 16 43 1 38 16 44 1 39 17 18 1 40 17 45 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 23 1 @MOLECULE ZINC03818826 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1355 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0566 3 C3 -1.4142 -0.5426 0.0487 C.3 1 <0> -0.1014 4 C4 -2.0973 0.0443 1.2988 C.3 1 <0> -0.1122 5 C5 -1.3125 -0.3072 2.5541 C.3 1 <0> -0.0439 6 H1 -1.3075 -1.3926 2.6532 H 1 <0> 0.0785 7 C6 -1.9425 0.2653 3.7900 C.ar 1 <0> -0.0362 8 C7 -3.3276 0.3478 3.8433 C.ar 1 <0> -0.1963 9 C8 -3.9598 0.8566 4.9624 C.ar 1 <0> 0.1016 10 C9 -3.1982 1.2889 6.0445 C.ar 1 <0> 0.0738 11 C10 -1.8198 1.2091 5.9858 C.ar 1 <0> -0.1085 12 C11 -1.1862 0.7011 4.8579 C.ar 1 <0> -0.0954 13 C12 0.3197 0.6670 4.8603 C.3 1 <0> -0.0770 14 C13 0.8559 -0.2329 3.7476 C.3 1 <0> -0.1137 15 C14 0.1446 0.1630 2.4541 C.3 1 <0> -0.0733 16 H2 0.1741 1.2445 2.3212 H 1 <0> 0.0873 17 C15 0.7512 -0.5345 1.2564 C.3 1 <0> -0.0835 18 H3 0.6223 -1.6140 1.3350 H 1 <0> 0.0755 19 C16 2.2092 -0.2044 0.9567 C.3 1 <0> -0.1119 20 C17 2.3296 -0.2453 -0.5873 C.3 1 <0> -0.1564 21 C18 0.8994 -0.5108 -1.1318 C.3 1 <0> 0.1091 22 H4 0.7426 -1.5761 -1.3011 H 1 <0> 0.0609 23 O1 0.6684 0.2325 -2.3302 O.3 1 <0> -0.5589 24 O2 -3.8074 1.7876 7.1534 O.3 1 <0> -0.4869 25 O3 -5.3168 0.9348 5.0057 O.3 1 <0> -0.3081 26 C19 -6.0303 0.4723 3.8572 C.3 1 <0> 0.0248 27 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0544 28 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0598 29 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0605 30 H8 -1.9557 -0.2363 -0.8463 H 1 <0> 0.0694 31 H9 -1.3939 -1.6304 0.1151 H 1 <0> 0.0630 32 H10 -2.1532 1.1285 1.2019 H 1 <0> 0.0702 33 H11 -3.1059 -0.3609 1.3805 H 1 <0> 0.0631 34 H12 -3.9164 0.0110 3.0029 H 1 <0> 0.1336 35 H13 -1.2289 1.5446 6.8252 H 1 <0> 0.1342 36 H14 0.6999 1.6783 4.7159 H 1 <0> 0.0755 37 H15 0.6667 0.2903 5.8225 H 1 <0> 0.0740 38 H16 1.9303 -0.0839 3.6398 H 1 <0> 0.0721 39 H17 0.6510 -1.2763 3.9876 H 1 <0> 0.0664 40 H18 2.4554 0.7902 1.3285 H 1 <0> 0.0687 41 H19 2.8653 -0.9497 1.4066 H 1 <0> 0.0659 42 H20 2.7000 0.7100 -0.9591 H 1 <0> 0.0740 43 H21 3.0001 -1.0500 -0.8891 H 1 <0> 0.0644 44 H22 1.2121 -0.0492 -3.0787 H 1 <0> 0.3760 45 H23 -4.0162 1.1202 7.8212 H 1 <0> 0.3861 46 H24 -5.7311 1.0538 2.9852 H 1 <0> 0.0558 47 H25 -5.8028 -0.5801 3.6876 H 1 <0> 0.0548 48 H26 -7.1011 0.5904 4.0228 H 1 <0> 0.1018 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 25 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 35 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 23 44 1 47 24 45 1 48 25 26 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE ZINC03870303 35 36 0 0 0 SMALL USER_CHARGES 4,8a-dimethyldecalin-4a-ol @ATOM 1 C1 -0.1765 1.0225 -3.0905 C.3 1 <0> -0.1516 2 C2 -0.2535 -0.3840 -2.5123 C.3 1 <0> -0.1065 3 H1 -0.0699 -1.0840 -3.3603 H 1 <0> 0.0598 4 C3 -1.6587 -0.6870 -2.0029 C.3 1 <0> -0.1074 5 C4 -1.9220 -0.0325 -0.6511 C.3 1 <0> -0.1182 6 C5 -0.8795 -0.4850 0.3687 C.3 1 <0> -0.1065 7 C6 0.5202 -0.0729 -0.0965 C.3 1 <0> -0.0374 8 C7 0.8040 -0.6736 -1.4659 C.3 1 <0> 0.1613 9 C8 2.1978 -0.2586 -1.9422 C.3 1 <0> -0.1439 10 C9 3.2348 -0.8184 -0.9618 C.3 1 <0> -0.1138 11 C10 2.9664 -0.2838 0.4444 C.3 1 <0> -0.1174 12 C11 1.5512 -0.6346 0.8976 C.3 1 <0> -0.1053 13 O1 0.8392 -2.1145 -1.2974 O.3 1 <0> -0.5642 14 C12 0.6265 1.4506 -0.0800 C.3 1 <0> -0.1487 15 H2 0.8354 1.2136 -3.4476 H 1 <0> 0.0573 16 H3 -0.8778 1.1132 -3.9200 H 1 <0> 0.0565 17 H4 -0.4321 1.7475 -2.3177 H 1 <0> 0.0633 18 H5 -2.3910 -0.3183 -2.7286 H 1 <0> 0.0589 19 H6 -1.7852 -1.7698 -1.9113 H 1 <0> 0.0632 20 H7 -1.9243 1.0501 -0.7465 H 1 <0> 0.0626 21 H8 -2.9144 -0.3423 -0.2969 H 1 <0> 0.0569 22 H9 -0.9202 -1.5690 0.4781 H 1 <0> 0.0694 23 H10 -1.0878 -0.0207 1.3340 H 1 <0> 0.0589 24 H11 2.2975 0.8184 -1.9993 H 1 <0> 0.0746 25 H12 2.3807 -0.6912 -2.9300 H 1 <0> 0.0600 26 H13 4.2315 -0.5088 -1.2826 H 1 <0> 0.0561 27 H14 3.1841 -1.9062 -0.9574 H 1 <0> 0.0689 28 H15 3.1245 0.7919 0.4682 H 1 <0> 0.0596 29 H16 3.6819 -0.7457 1.1370 H 1 <0> 0.0557 30 H17 1.3648 -0.1948 1.8794 H 1 <0> 0.0562 31 H18 1.4390 -1.7152 0.9617 H 1 <0> 0.0725 32 H19 1.0145 -2.6019 -2.1141 H 1 <0> 0.3678 33 H20 1.5893 1.7521 -0.4926 H 1 <0> 0.0592 34 H21 -0.1761 1.8774 -0.6814 H 1 <0> 0.0629 35 H22 0.5423 1.8096 0.9457 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 12 1 18 7 8 1 19 7 14 1 20 8 9 1 21 8 13 1 22 9 10 1 23 9 24 1 24 9 25 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 12 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 @MOLECULE ZINC04543724 59 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6453 3.0200 -2.1184 C.3 1 <0> -0.1538 2 C2 0.9747 1.5406 -1.9090 C.3 1 <0> -0.1261 3 C3 1.2342 0.8791 -3.2640 C.3 1 <0> -0.1212 4 C4 1.5635 -0.6003 -3.0546 C.3 1 <0> -0.1147 5 C5 1.8231 -1.2617 -4.4095 C.3 1 <0> -0.1015 6 C6 2.1475 -2.7189 -4.2033 C.2 1 <0> -0.1627 7 C7 1.4879 -3.6368 -4.8654 C.2 1 <0> -0.1493 8 C8 0.5222 -3.2356 -5.9506 C.3 1 <0> -0.0833 9 C9 0.8663 -3.9645 -7.2239 C.2 1 <0> -0.1564 10 C10 -0.0571 -4.6399 -7.8620 C.2 1 <0> -0.1466 11 C11 -1.4947 -4.5556 -7.4178 C.3 1 <0> -0.0845 12 C12 -2.3604 -4.1684 -8.5889 C.2 1 <0> -0.1587 13 C13 -3.4010 -4.8991 -8.9041 C.2 1 <0> -0.1439 14 C14 -3.8363 -6.0212 -7.9973 C.3 1 <0> -0.0845 15 C15 -5.2963 -5.8582 -7.6615 C.2 1 <0> -0.1638 16 C16 -6.1304 -6.8470 -7.8682 C.2 1 <0> -0.1468 17 C17 -5.6088 -8.1980 -8.2850 C.3 1 <0> -0.1031 18 C18 -6.1669 -9.2713 -7.3483 C.3 1 <0> -0.1126 19 C19 -5.6374 -10.6430 -7.7715 C.3 1 <0> -0.1207 20 C20 -6.1955 -11.7163 -6.8348 C.3 1 <0> -0.0933 21 C21 -5.6660 -13.0880 -7.2580 C.3 1 <0> -0.1839 22 C22 -6.2157 -14.1452 -6.3354 C.2 1 <0> 0.4873 23 O1 -6.9618 -13.8307 -5.4238 O.co2 1 <0> -0.7000 24 O2 -5.9143 -15.3150 -6.5005 O.co2 1 <0> -0.7100 25 H1 1.4846 3.5132 -2.6087 H 1 <0> 0.0528 26 H2 -0.2437 3.1095 -2.7426 H 1 <0> 0.0535 27 H3 0.4604 3.4912 -1.1531 H 1 <0> 0.0529 28 H4 1.8637 1.4511 -1.2847 H 1 <0> 0.0602 29 H5 0.1353 1.0474 -1.4187 H 1 <0> 0.0611 30 H6 0.3451 0.9686 -3.8882 H 1 <0> 0.0613 31 H7 2.0735 1.3723 -3.7542 H 1 <0> 0.0606 32 H8 2.4526 -0.6897 -2.4303 H 1 <0> 0.0610 33 H9 0.7242 -1.0935 -2.5643 H 1 <0> 0.0626 34 H10 0.9340 -1.1722 -5.0338 H 1 <0> 0.0758 35 H11 2.6624 -0.7685 -4.8998 H 1 <0> 0.0674 36 H12 2.9237 -3.0063 -3.5096 H 1 <0> 0.1081 37 H13 1.6361 -4.6812 -4.6336 H 1 <0> 0.1095 38 H14 -0.4926 -3.4932 -5.6473 H 1 <0> 0.0841 39 H15 0.5897 -2.1606 -6.1177 H 1 <0> 0.0825 40 H16 1.8742 -3.9300 -7.6103 H 1 <0> 0.1085 41 H17 0.2118 -5.2572 -8.7064 H 1 <0> 0.1102 42 H18 -1.8140 -5.5248 -7.0346 H 1 <0> 0.0859 43 H19 -1.5889 -3.8055 -6.6326 H 1 <0> 0.0820 44 H20 -2.1230 -3.2885 -9.1684 H 1 <0> 0.1077 45 H21 -3.9470 -4.6972 -9.8138 H 1 <0> 0.1089 46 H22 -3.6838 -6.9756 -8.5013 H 1 <0> 0.0865 47 H23 -3.2476 -5.9965 -7.0803 H 1 <0> 0.0817 48 H24 -5.6550 -4.9261 -7.2504 H 1 <0> 0.1060 49 H25 -7.1917 -6.6940 -7.7398 H 1 <0> 0.1083 50 H26 -5.9227 -8.4091 -9.3073 H 1 <0> 0.0680 51 H27 -4.5201 -8.1995 -8.2316 H 1 <0> 0.0739 52 H28 -5.8530 -9.0603 -6.3260 H 1 <0> 0.0610 53 H29 -7.2556 -9.2698 -7.4017 H 1 <0> 0.0608 54 H30 -5.9513 -10.8540 -8.7938 H 1 <0> 0.0545 55 H31 -4.5487 -10.6445 -7.7181 H 1 <0> 0.0542 56 H32 -5.8816 -11.5053 -5.8125 H 1 <0> 0.0573 57 H33 -7.2842 -11.7148 -6.8882 H 1 <0> 0.0574 58 H34 -5.9799 -13.2990 -8.2803 H 1 <0> 0.0541 59 H35 -4.5773 -13.0895 -7.2046 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 1 36 14 46 1 37 14 47 1 38 15 16 2 39 15 48 1 40 16 17 1 41 16 49 1 42 17 18 1 43 17 50 1 44 17 51 1 45 18 19 1 46 18 52 1 47 18 53 1 48 19 20 1 49 19 54 1 50 19 55 1 51 20 21 1 52 20 56 1 53 20 57 1 54 21 22 1 55 21 58 1 56 21 59 1 57 22 23 2 58 22 24 1 @MOLECULE ZINC00132913 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1452 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0787 3 C3 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.0986 4 C4 -2.0482 -0.7651 1.2179 C.ar 1 <0> -0.1378 5 C5 -3.3419 -1.2429 1.2354 C.ar 1 <0> -0.0844 6 C6 -4.0100 -1.4848 0.0324 C.ar 1 <0> -0.1380 7 C7 -3.3612 -1.2403 -1.1806 C.ar 1 <0> -0.0843 8 C8 -2.0692 -0.7576 -1.1827 C.ar 1 <0> -0.1378 9 C9 -5.3938 -1.9964 0.0429 C.2 1 <0> 0.5189 10 O1 -5.9588 -2.2097 1.1063 O.co2 1 <0> -0.6888 11 O2 -5.9758 -2.2071 -1.0118 O.co2 1 <0> -0.6888 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0513 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0546 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0545 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0652 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0652 17 H6 -1.5306 -0.5777 2.1471 H 1 <0> 0.1115 18 H7 -3.8372 -1.4300 2.1768 H 1 <0> 0.1247 19 H8 -3.8715 -1.4250 -2.1143 H 1 <0> 0.1247 20 H9 -1.5679 -0.5640 -2.1195 H 1 <0> 0.1115 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 17 1 12 5 6 ar 13 5 18 1 14 6 7 ar 15 6 9 1 16 7 8 ar 17 7 19 1 18 8 20 1 19 9 10 2 20 9 11 1 @MOLECULE ZINC03870305 35 36 0 0 0 SMALL USER_CHARGES 4,8a-dimethyldecalin-4a-ol @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1563 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1191 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0801 4 C3 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1148 5 C4 2.1388 1.1220 -1.2617 C.3 1 <0> -0.1250 6 C5 1.3988 1.6288 -2.5012 C.3 1 <0> -0.1138 7 C6 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.0400 8 C7 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1532 9 C8 -0.7734 3.1225 -1.2231 C.3 1 <0> -0.1501 10 C9 -1.5134 3.6293 -2.4626 C.3 1 <0> -0.1158 11 C10 -0.7973 3.1359 -3.7214 C.3 1 <0> -0.1219 12 C11 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1068 13 O1 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5536 14 C12 -0.0158 -0.4306 -2.4987 C.3 1 <0> -0.1430 15 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0587 16 H3 -1.7514 1.2020 1.2746 H 1 <0> 0.0557 17 H4 -0.2017 1.2182 2.1499 H 1 <0> 0.0588 18 H5 1.4079 2.7053 0.0031 H 1 <0> 0.0651 19 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0632 20 H7 3.1614 1.4993 -1.2694 H 1 <0> 0.0631 21 H8 2.1536 0.0321 -1.2676 H 1 <0> 0.0662 22 H9 1.3840 2.7187 -2.4952 H 1 <0> 0.0694 23 H10 1.9090 1.2773 -3.3980 H 1 <0> 0.0664 24 H11 0.2491 3.4998 -1.2308 H 1 <0> 0.0756 25 H12 -1.2836 3.4740 -0.3263 H 1 <0> 0.0650 26 H13 -1.5282 4.7192 -2.4566 H 1 <0> 0.0581 27 H14 -2.5360 3.2520 -2.4549 H 1 <0> 0.0669 28 H15 0.2253 3.5132 -3.7292 H 1 <0> 0.0617 29 H16 -1.3245 3.4970 -4.6045 H 1 <0> 0.0603 30 H17 -0.2664 1.2545 -4.6266 H 1 <0> 0.0592 31 H18 -1.7991 1.2288 -3.7221 H 1 <0> 0.0708 32 H19 -2.6079 1.3722 -0.4499 H 1 <0> 0.3708 33 H20 0.5114 -0.7917 -1.6157 H 1 <0> 0.0580 34 H21 -1.0384 -0.8079 -2.4910 H 1 <0> 0.0622 35 H22 0.4944 -0.7821 -3.3955 H 1 <0> 0.0517 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 12 1 18 7 8 1 19 7 14 1 20 8 9 1 21 8 13 1 22 9 10 1 23 9 24 1 24 9 25 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 12 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 @MOLECULE ZINC03870306 35 36 0 0 0 SMALL USER_CHARGES 4,8a-dimethyldecalin-4a-ol @ATOM 1 C1 0.7118 -2.4952 -2.6878 C.3 1 <0> -0.1465 2 C2 0.6135 -1.8704 -1.3029 C.3 1 <0> -0.1143 3 H1 -0.4000 -2.1325 -0.9145 H 1 <0> 0.0577 4 C3 1.6141 -2.4830 -0.3375 C.3 1 <0> -0.1095 5 C4 3.0181 -1.9216 -0.5339 C.3 1 <0> -0.1210 6 C5 2.9924 -0.4019 -0.3821 C.3 1 <0> -0.1092 7 C6 2.0779 0.2133 -1.4401 C.3 1 <0> -0.0334 8 C7 0.6704 -0.3462 -1.3352 C.3 1 <0> 0.1635 9 C8 -0.0198 0.1413 -0.0514 C.3 1 <0> -0.1471 10 C9 -0.0342 1.6659 0.0070 C.3 1 <0> -0.1159 11 C10 1.4162 2.1593 0.0262 C.3 1 <0> -0.1216 12 C11 2.0851 1.7399 -1.2784 C.3 1 <0> -0.1087 13 O1 -0.1002 0.1140 -2.4577 O.3 1 <0> -0.5557 14 C12 2.6707 -0.0627 -2.8335 C.3 1 <0> -0.1462 15 H2 1.7046 -2.3130 -3.0989 H 1 <0> 0.0623 16 H3 0.5402 -3.5691 -2.6149 H 1 <0> 0.0513 17 H4 -0.0392 -2.0508 -3.3410 H 1 <0> 0.0608 18 H5 1.6407 -3.5691 -0.4826 H 1 <0> 0.0625 19 H6 1.2927 -2.2916 0.6920 H 1 <0> 0.0596 20 H7 3.4126 -2.2105 -1.5030 H 1 <0> 0.0671 21 H8 3.6767 -2.3393 0.2390 H 1 <0> 0.0594 22 H9 4.0034 -0.0082 -0.5038 H 1 <0> 0.0667 23 H10 2.6278 -0.1436 0.6128 H 1 <0> 0.0651 24 H11 0.5165 -0.2532 0.8122 H 1 <0> 0.0699 25 H12 -1.0447 -0.2340 -0.0379 H 1 <0> 0.0607 26 H13 -0.5438 2.0683 -0.8668 H 1 <0> 0.0690 27 H14 -0.5412 1.9968 0.9128 H 1 <0> 0.0587 28 H15 1.4266 3.2457 0.1146 H 1 <0> 0.0609 29 H16 1.9389 1.7193 0.8734 H 1 <0> 0.0616 30 H17 3.1200 2.0899 -1.2861 H 1 <0> 0.0591 31 H18 1.5561 2.1883 -2.1218 H 1 <0> 0.0677 32 H19 -1.0115 -0.2092 -2.4682 H 1 <0> 0.3706 33 H20 1.9763 0.2837 -3.5989 H 1 <0> 0.0652 34 H21 3.6183 0.4661 -2.9365 H 1 <0> 0.0501 35 H22 2.8374 -1.1334 -2.9518 H 1 <0> 0.0597 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 12 1 18 7 8 1 19 7 14 1 20 8 9 1 21 8 13 1 22 9 10 1 23 9 24 1 24 9 25 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 12 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 @MOLECULE ZINC01680812 13 13 0 0 0 SMALL USER_CHARGES tetrahydrothiophene @ATOM 1 C1 1.4056 -0.5934 -0.1309 C.3 1 <0> -0.1327 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1372 3 C3 -0.0188 1.5369 0.0105 C.3 1 <0> -0.0704 4 S1 1.7676 1.9825 -0.0042 S.3 1 <0> -0.2950 5 C4 2.4510 0.3508 0.5259 C.3 1 <0> -0.0684 6 H1 1.6433 -0.7181 -1.1976 H 1 <0> 0.0780 7 H2 1.4324 -1.5735 0.3677 H 1 <0> 0.0813 8 H3 -0.6171 -0.3373 -0.8439 H 1 <0> 0.0802 9 H4 -0.4510 -0.3449 0.9446 H 1 <0> 0.0716 10 H5 -0.5508 1.9013 -0.8807 H 1 <0> 0.1005 11 H6 -0.5337 1.8917 0.9155 H 1 <0> 0.0916 12 H7 2.4522 0.1955 1.6149 H 1 <0> 0.0908 13 H8 3.4501 0.1287 0.1228 H 1 <0> 0.1096 @BOND 1 1 5 1 2 1 2 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 5 1 12 5 12 1 13 5 13 1 @MOLECULE ZINC00085342 31 33 0 0 0 SMALL USER_CHARGES (2R,4R)-2-phenylchroman-4-ol @ATOM 1 C1 3.9896 2.5786 -0.0230 C.ar 1 <0> -0.1119 2 C2 3.7390 1.2809 0.3823 C.ar 1 <0> -0.1197 3 C3 2.4438 0.7979 0.3925 C.ar 1 <0> -0.1043 4 C4 1.3992 1.6125 -0.0026 C.ar 1 <0> -0.0895 5 C5 1.6504 2.9085 -0.4129 C.ar 1 <0> -0.0906 6 C6 2.9450 3.3932 -0.4181 C.ar 1 <0> -0.1209 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1410 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0839 9 C8 -0.7412 1.5857 1.2621 C.3 1 <0> -0.1422 10 C9 -2.1310 0.9435 1.2975 C.3 1 <0> 0.1523 11 H2 -2.0348 -0.1145 1.5415 H 1 <0> 0.0704 12 C10 -2.7926 1.0896 -0.0494 C.ar 1 <0> -0.2002 13 C11 -4.1644 0.9210 -0.1398 C.ar 1 <0> -0.0795 14 C12 -4.8029 1.0427 -1.3583 C.ar 1 <0> -0.1503 15 C13 -4.0719 1.3346 -2.4954 C.ar 1 <0> -0.0806 16 C14 -2.7054 1.5052 -2.4112 C.ar 1 <0> -0.1482 17 C15 -2.0589 1.3846 -1.1849 C.ar 1 <0> 0.1442 18 O1 -0.7130 1.5637 -1.1413 O.3 1 <0> -0.3071 19 O2 -2.9283 1.5901 2.2916 O.3 1 <0> -0.5529 20 H3 5.0015 2.9558 -0.0312 H 1 <0> 0.1248 21 H4 4.5551 0.6444 0.6907 H 1 <0> 0.1266 22 H5 2.2481 -0.2160 0.7088 H 1 <0> 0.1249 23 H6 0.8347 3.5435 -0.7258 H 1 <0> 0.1262 24 H7 3.1408 4.4069 -0.7351 H 1 <0> 0.1255 25 H8 -0.1802 1.2992 2.1517 H 1 <0> 0.0941 26 H9 -0.8390 2.6706 1.2223 H 1 <0> 0.0896 27 H10 -4.7374 0.6929 0.7468 H 1 <0> 0.1231 28 H11 -5.8727 0.9103 -1.4231 H 1 <0> 0.1270 29 H12 -4.5704 1.4286 -3.4488 H 1 <0> 0.1316 30 H13 -2.1357 1.7333 -3.2999 H 1 <0> 0.1329 31 H14 -3.8229 1.2321 2.3724 H 1 <0> 0.3800 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 12 1 21 10 19 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 @MOLECULE ZINC04090721 38 39 0 0 0 SMALL USER_CHARGES 5-amino-2-[2-(1H-indol-3-yl)acetyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 1.1843 1.7793 0.0003 C.ar 1 <0> -0.1505 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1006 3 C3 -1.2186 1.7413 0.0173 C.ar 1 <0> -0.1378 4 C4 -1.2402 3.1323 0.0298 C.ar 1 <0> 0.0947 5 C5 -0.0248 3.8404 0.0215 C.ar 1 <0> -0.0890 6 C6 1.1863 3.1455 0.0067 C.ar 1 <0> -0.0584 7 C7 -0.3836 5.2606 0.0312 C.2 1 <0> -0.1392 8 C8 -1.7244 5.3265 0.0441 C.2 1 <0> 0.0530 9 N1 -2.2533 4.0646 0.0434 N.pl3 1 <0> -0.5971 10 H1 -3.2010 3.8576 0.0514 H 1 <0> 0.4124 11 C9 0.5711 6.4266 0.0274 C.3 1 <0> -0.0654 12 C10 0.9719 6.7430 -1.3904 C.2 1 <0> 0.5136 13 O1 0.5261 6.0864 -2.3075 O.2 1 <0> -0.5341 14 N2 1.8258 7.7557 -1.6393 N.am 1 <0> -0.7059 15 C11 2.2154 8.0633 -3.0177 C.3 1 <0> 0.1027 16 H2 1.3707 7.8836 -3.6827 H 1 <0> 0.0878 17 C12 2.6363 9.5312 -3.1131 C.3 1 <0> -0.0929 18 C13 1.4305 10.4274 -2.8237 C.3 1 <0> -0.1396 19 C14 1.8451 11.8732 -2.9178 C.2 1 <0> 0.5144 20 O2 2.9920 12.1587 -3.1895 O.2 1 <0> -0.5373 21 N3 0.9412 12.8489 -2.6999 N.am 1 <0> -0.8633 22 C15 3.3694 7.1825 -3.4219 C.2 1 <0> 0.4590 23 O3 3.8201 6.3801 -2.6391 O.co2 1 <0> -0.6283 24 H3 2.1212 1.2423 -0.0112 H 1 <0> 0.1205 25 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1210 26 H5 -2.1443 1.1850 0.0191 H 1 <0> 0.1150 27 H6 2.1212 3.6861 0.0007 H 1 <0> 0.1234 28 H7 -2.3002 6.2401 0.0538 H 1 <0> 0.1665 29 H8 0.0849 7.2958 0.4701 H 1 <0> 0.0930 30 H9 1.4581 6.1717 0.6074 H 1 <0> 0.0979 31 H10 2.1823 8.2808 -0.9058 H 1 <0> 0.3901 32 H11 3.4215 9.7321 -2.3844 H 1 <0> 0.0686 33 H12 3.0100 9.7375 -4.1161 H 1 <0> 0.0932 34 H13 0.6452 10.2264 -3.5525 H 1 <0> 0.0933 35 H14 1.0568 10.2210 -1.8208 H 1 <0> 0.0906 36 H15 0.0239 12.6206 -2.4826 H 1 <0> 0.3991 37 H16 1.2081 13.7795 -2.7605 H 1 <0> 0.3963 38 O4 3.8965 7.2893 -4.6518 O.co2 1 <0> -0.7669 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 28 1 17 9 10 1 18 11 12 1 19 11 29 1 20 11 30 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 31 1 25 15 16 1 26 15 17 1 27 15 22 1 28 17 18 1 29 17 32 1 30 17 33 1 31 18 19 1 32 18 34 1 33 18 35 1 34 19 20 2 35 19 21 am 36 21 36 1 37 21 37 1 38 22 23 2 39 22 38 1 @MOLECULE ZINC00085345 31 33 0 0 0 SMALL USER_CHARGES (2S,4R)-2-phenylchroman-4-ol @ATOM 1 C1 1.4767 6.2897 -0.2891 C.ar 1 <0> -0.1144 2 C2 1.5928 5.5185 -1.4304 C.ar 1 <0> -0.1192 3 C3 1.5778 4.1393 -1.3371 C.ar 1 <0> -0.1048 4 C4 1.4473 3.5315 -0.1024 C.ar 1 <0> -0.0888 5 C5 1.3260 4.3028 1.0383 C.ar 1 <0> -0.0945 6 C6 1.3453 5.6819 0.9455 C.ar 1 <0> -0.1212 7 C7 1.4310 2.0280 -0.0007 C.3 1 <0> 0.1392 8 H1 1.9623 1.5964 -0.8490 H 1 <0> 0.0900 9 C8 -0.0187 1.5265 0.0104 C.3 1 <0> -0.1413 10 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1504 11 H2 -0.9973 -0.3815 0.2187 H 1 <0> 0.0750 12 C10 0.9652 -0.5046 1.0484 C.ar 1 <0> -0.2054 13 C11 0.8695 -1.8214 1.4670 C.ar 1 <0> -0.0776 14 C12 1.7371 -2.3142 2.4219 C.ar 1 <0> -0.1545 15 C13 2.7078 -1.4918 2.9639 C.ar 1 <0> -0.0773 16 C14 2.8076 -0.1791 2.5511 C.ar 1 <0> -0.1518 17 C15 1.9338 0.3214 1.5908 C.ar 1 <0> 0.1518 18 O1 2.0575 1.6214 1.2167 O.3 1 <0> -0.3084 19 O2 0.4165 -0.4669 -1.2849 O.3 1 <0> -0.5583 20 H3 1.4891 7.3672 -0.3619 H 1 <0> 0.1241 21 H4 1.6955 5.9934 -2.3949 H 1 <0> 0.1261 22 H5 1.6685 3.5368 -2.2288 H 1 <0> 0.1252 23 H6 1.2196 3.8279 2.0024 H 1 <0> 0.1261 24 H7 1.2549 6.2844 1.8372 H 1 <0> 0.1247 25 H8 -0.5406 1.8917 -0.8741 H 1 <0> 0.0964 26 H9 -0.5236 1.8822 0.9086 H 1 <0> 0.0921 27 H10 0.1126 -2.4659 1.0449 H 1 <0> 0.1244 28 H11 1.6577 -3.3417 2.7449 H 1 <0> 0.1265 29 H12 3.3870 -1.8767 3.7102 H 1 <0> 0.1312 30 H13 3.5665 0.4621 2.9747 H 1 <0> 0.1324 31 H14 0.4529 -1.4300 -1.3635 H 1 <0> 0.3817 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 12 1 21 10 19 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 @MOLECULE ZINC00085352 31 33 0 0 0 SMALL USER_CHARGES (2S,4S)-2-phenylchroman-4-ol @ATOM 1 C1 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1126 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1206 3 C3 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.0913 4 C4 -1.2377 3.1328 0.0290 C.ar 1 <0> -0.0892 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1053 6 C6 1.1563 3.1654 0.0081 C.ar 1 <0> -0.1193 7 C7 -2.5529 3.8685 0.0441 C.3 1 <0> 0.1410 8 H1 -2.4228 4.8617 -0.3857 H 1 <0> 0.0843 9 C8 -3.0592 3.9921 1.4869 C.3 1 <0> -0.1421 10 C9 -4.3351 4.8377 1.4777 C.3 1 <0> 0.1523 11 H2 -4.0795 5.8779 1.2755 H 1 <0> 0.0704 12 C10 -5.2700 4.3346 0.4072 C.ar 1 <0> -0.2001 13 C11 -6.6058 4.6962 0.4651 C.ar 1 <0> -0.0796 14 C12 -7.4896 4.2562 -0.5006 C.ar 1 <0> -0.1502 15 C13 -7.0418 3.4510 -1.5320 C.ar 1 <0> -0.0807 16 C14 -5.7125 3.0867 -1.5942 C.ar 1 <0> -0.1481 17 C15 -4.8197 3.5263 -0.6217 C.ar 1 <0> 0.1441 18 O1 -3.5204 3.1397 -0.7127 O.3 1 <0> -0.3072 19 O2 -4.9765 4.7446 2.7513 O.3 1 <0> -0.5529 20 H3 2.1175 1.2560 -0.0111 H 1 <0> 0.1247 21 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1254 22 H5 -2.1469 1.1980 0.0188 H 1 <0> 0.1270 23 H6 -0.0647 4.9201 0.0280 H 1 <0> 0.1248 24 H7 2.0841 3.7181 0.0025 H 1 <0> 0.1266 25 H8 -3.2778 3.0015 1.8856 H 1 <0> 0.0896 26 H9 -2.3010 4.4766 2.1021 H 1 <0> 0.0941 27 H10 -6.9580 5.3249 1.2695 H 1 <0> 0.1231 28 H11 -8.5302 4.5405 -0.4502 H 1 <0> 0.1270 29 H12 -7.7321 3.1080 -2.2884 H 1 <0> 0.1316 30 H13 -5.3639 2.4581 -2.4002 H 1 <0> 0.1330 31 H14 -5.7940 5.2568 2.8183 H 1 <0> 0.3800 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 12 1 21 10 19 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 @MOLECULE ZINC08860490 57 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4063 2.0052 0.0374 C.3 1 <0> -0.1544 2 C2 -0.3877 0.4954 -0.2098 C.3 1 <0> -0.1255 3 C3 -1.7686 -0.0885 0.0955 C.3 1 <0> -0.1220 4 C4 -1.7500 -1.5982 -0.1517 C.3 1 <0> -0.1139 5 C5 -3.1308 -2.1821 0.1537 C.3 1 <0> -0.1025 6 C6 -3.1125 -3.6692 -0.0898 C.2 1 <0> -0.1614 7 C7 -3.5239 -4.4909 0.8438 C.2 1 <0> -0.1500 8 C8 -4.1725 -3.9495 2.0917 C.3 1 <0> -0.0836 9 C9 -5.5097 -4.6150 2.2921 C.2 1 <0> -0.1570 10 C10 -5.7956 -5.1781 3.4398 C.2 1 <0> -0.1543 11 C11 -4.8628 -5.0153 4.6121 C.3 1 <0> -0.1029 12 C12 -5.6437 -4.4821 5.8150 C.3 1 <0> -0.1136 13 C13 -4.6966 -4.3169 7.0052 C.3 1 <0> -0.1200 14 C14 -5.4775 -3.7837 8.2081 C.3 1 <0> -0.1203 15 C15 -4.5304 -3.6184 9.3983 C.3 1 <0> -0.1191 16 C16 -5.3113 -3.0852 10.6012 C.3 1 <0> -0.1193 17 C17 -4.3643 -2.9200 11.7915 C.3 1 <0> -0.1206 18 C18 -5.1451 -2.3868 12.9943 C.3 1 <0> -0.0935 19 C19 -4.1981 -2.2215 14.1846 C.3 1 <0> -0.1838 20 C20 -4.9672 -1.6964 15.3693 C.2 1 <0> 0.4871 21 O1 -6.1621 -1.4748 15.2709 O.co2 1 <0> -0.7000 22 O2 -4.3946 -1.4930 16.4264 O.co2 1 <0> -0.7101 23 H1 0.5774 2.4211 -0.1802 H 1 <0> 0.0529 24 H2 -1.1489 2.4703 -0.6109 H 1 <0> 0.0529 25 H3 -0.6607 2.1996 1.0793 H 1 <0> 0.0544 26 H4 -0.1333 0.3009 -1.2517 H 1 <0> 0.0595 27 H5 0.3549 0.0302 0.4384 H 1 <0> 0.0608 28 H6 -2.0230 0.1060 1.1374 H 1 <0> 0.0622 29 H7 -2.5112 0.3767 -0.5528 H 1 <0> 0.0609 30 H8 -1.4955 -1.7927 -1.1936 H 1 <0> 0.0605 31 H9 -1.0074 -2.0634 0.4966 H 1 <0> 0.0622 32 H10 -3.3852 -1.9876 1.1956 H 1 <0> 0.0766 33 H11 -3.8734 -1.7169 -0.4946 H 1 <0> 0.0679 34 H12 -2.7601 -4.0575 -1.0340 H 1 <0> 0.1076 35 H13 -3.3983 -5.5563 0.7192 H 1 <0> 0.1078 36 H14 -3.5332 -4.1526 2.9509 H 1 <0> 0.0844 37 H15 -4.3137 -2.8735 1.9903 H 1 <0> 0.0830 38 H16 -6.2322 -4.6277 1.4895 H 1 <0> 0.1070 39 H17 -6.6999 -5.7590 3.5458 H 1 <0> 0.1085 40 H18 -4.4231 -5.9805 4.8633 H 1 <0> 0.0685 41 H19 -4.0716 -4.3122 4.3520 H 1 <0> 0.0751 42 H20 -6.0835 -3.5169 5.5638 H 1 <0> 0.0616 43 H21 -6.4349 -5.1853 6.0752 H 1 <0> 0.0614 44 H22 -4.2569 -5.2821 7.2564 H 1 <0> 0.0603 45 H23 -3.9054 -3.6137 6.7451 H 1 <0> 0.0599 46 H24 -5.9173 -2.8185 7.9569 H 1 <0> 0.0602 47 H25 -6.2687 -4.4868 8.4683 H 1 <0> 0.0603 48 H26 -4.0907 -4.5836 9.6495 H 1 <0> 0.0584 49 H27 -3.7392 -2.9153 9.1382 H 1 <0> 0.0584 50 H28 -5.7511 -2.1200 10.3501 H 1 <0> 0.0593 51 H29 -6.1025 -3.7884 10.8614 H 1 <0> 0.0593 52 H30 -3.9245 -3.8852 12.0426 H 1 <0> 0.0536 53 H31 -3.5730 -2.2169 11.5313 H 1 <0> 0.0536 54 H32 -5.5849 -1.4216 12.7432 H 1 <0> 0.0570 55 H33 -5.9363 -3.0899 13.2545 H 1 <0> 0.0570 56 H34 -3.7583 -3.1867 14.4357 H 1 <0> 0.0540 57 H35 -3.4068 -1.5184 13.9244 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 2 25 9 38 1 26 10 11 1 27 10 39 1 28 11 12 1 29 11 40 1 30 11 41 1 31 12 13 1 32 12 42 1 33 12 43 1 34 13 14 1 35 13 44 1 36 13 45 1 37 14 15 1 38 14 46 1 39 14 47 1 40 15 16 1 41 15 48 1 42 15 49 1 43 16 17 1 44 16 50 1 45 16 51 1 46 17 18 1 47 17 52 1 48 17 53 1 49 18 19 1 50 18 54 1 51 18 55 1 52 19 20 1 53 19 56 1 54 19 57 1 55 20 21 2 56 20 22 1 @MOLECULE ZINC00049143 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3058 2.7799 -0.1989 C.3 1 <0> -0.1328 2 C2 -0.0714 3.6368 -0.0848 C.2 1 <0> 0.2131 3 C3 1.1197 3.0744 0.2123 C.2 1 <0> -0.2714 4 C4 2.2662 3.8994 0.3078 C.2 1 <0> 0.5576 5 O1 3.3523 3.4144 0.5692 O.2 1 <0> -0.4948 6 N1 2.1447 5.2271 0.1062 N.am 1 <0> -0.6644 7 H1 2.9498 5.8166 0.1723 H 1 <0> 0.4391 8 C5 0.9441 5.7621 -0.1836 C.2 1 <0> 0.7012 9 O2 0.8498 6.9608 -0.3636 O.2 1 <0> -0.5394 10 N2 -0.1531 4.9891 -0.2772 N.am 1 <0> -0.6376 11 H2 -1.0366 5.4067 -0.4894 H 1 <0> 0.4434 12 C6 1.2282 1.5876 0.4331 C.3 1 <0> 0.1510 13 O3 1.8380 1.3377 1.7010 O.3 1 <0> -0.5596 14 H3 -1.7384 2.6324 0.7906 H 1 <0> 0.1021 15 H4 -2.0328 3.2740 -0.8433 H 1 <0> 0.0871 16 H5 -1.0389 1.8134 -0.6265 H 1 <0> 0.1017 17 H6 1.8370 1.1466 -0.3561 H 1 <0> 0.0590 18 H7 0.2327 1.1440 0.4150 H 1 <0> 0.0625 19 H8 1.9401 0.3991 1.9102 H 1 <0> 0.3824 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 8 am 13 8 9 2 14 8 10 am 15 10 11 1 16 12 13 1 17 12 17 1 18 12 18 1 19 13 19 1 @MOLECULE ZINC19632628 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4222 1.1482 0.6028 C.ar 1 <0> -0.1079 2 C2 0.6601 2.0108 0.6026 C.ar 1 <0> -0.0952 3 C3 1.9368 1.5210 0.3963 C.ar 1 <0> -0.0793 4 C4 2.1340 0.1654 0.1908 C.ar 1 <0> -0.0873 5 C5 1.0452 -0.7167 0.1927 C.ar 1 <0> -0.0908 6 C6 -0.2395 -0.2037 0.4004 C.ar 1 <0> -0.0870 7 C7 1.2251 -2.1556 -0.0120 C.2 1 <0> 0.5212 8 N1 2.0971 -2.9363 0.4789 N.2 1 <0> -0.6117 9 C8 3.1087 -2.7110 1.3539 C.ar 1 <0> 0.2104 10 C9 3.2947 -3.6064 2.4136 C.ar 1 <0> -0.1316 11 C10 4.3181 -3.4115 3.3191 C.ar 1 <0> -0.0780 12 C11 5.1704 -2.3312 3.1890 C.ar 1 <0> -0.1476 13 C12 4.9978 -1.4353 2.1471 C.ar 1 <0> -0.0510 14 C13 3.9732 -1.6184 1.2348 C.ar 1 <0> -0.1819 15 S1 3.7601 -0.4608 -0.0781 S.3 1 <0> -0.0275 16 N2 0.3163 -2.7473 -0.8595 N.pl3 1 <0> -0.5971 17 C14 -0.6501 -1.9363 -1.6155 C.3 1 <0> 0.1142 18 C15 -0.5734 -2.3385 -3.0921 C.3 1 <0> 0.0413 19 N3 -0.7548 -3.7915 -3.2106 N.3 1 <0> -0.5271 20 C16 0.3255 -4.5204 -2.5327 C.3 1 <0> 0.0377 21 C17 0.2897 -4.2071 -1.0378 C.3 1 <0> 0.1287 22 C18 -0.8596 -4.1958 -4.6190 C.3 1 <0> 0.0576 23 C19 -1.2935 -5.6609 -4.6980 C.3 1 <0> 0.0650 24 O1 -2.6131 -5.7962 -4.1666 O.3 1 <0> -0.3622 25 C20 -3.1162 -7.1334 -4.1936 C.3 1 <0> 0.0601 26 C21 -4.5277 -7.1593 -3.6039 C.3 1 <0> 0.0791 27 O2 -5.4078 -6.4072 -4.4416 O.3 1 <0> -0.5670 28 H1 -1.4167 1.5359 0.7671 H 1 <0> 0.1359 29 H2 0.5074 3.0678 0.7633 H 1 <0> 0.1366 30 H3 2.7802 2.1956 0.3949 H 1 <0> 0.1400 31 H4 -1.0908 -0.8682 0.4022 H 1 <0> 0.1365 32 H5 2.6340 -4.4536 2.5234 H 1 <0> 0.1290 33 H6 4.4539 -4.1074 4.1338 H 1 <0> 0.1290 34 H7 5.9705 -2.1856 3.8997 H 1 <0> 0.1292 35 H8 5.6644 -0.5916 2.0462 H 1 <0> 0.1310 36 H9 -1.6561 -2.1191 -1.2380 H 1 <0> 0.0794 37 H10 -0.4029 -0.8799 -1.5104 H 1 <0> 0.0944 38 H11 -1.3582 -1.8273 -3.6496 H 1 <0> 0.0896 39 H12 0.4003 -2.0595 -3.4950 H 1 <0> 0.0388 40 H13 0.1926 -5.5915 -2.6845 H 1 <0> 0.0867 41 H14 1.2866 -4.2109 -2.9434 H 1 <0> 0.0380 42 H15 1.1579 -4.6513 -0.5510 H 1 <0> 0.1050 43 H16 -0.6243 -4.6124 -0.6037 H 1 <0> 0.0706 44 H17 -1.5972 -3.5708 -5.1225 H 1 <0> 0.0867 45 H18 0.1092 -4.0770 -5.1042 H 1 <0> 0.0497 46 H19 -1.2855 -5.9865 -5.7382 H 1 <0> 0.0526 47 H20 -0.6040 -6.2757 -4.1195 H 1 <0> 0.0489 48 H21 -3.1461 -7.4897 -5.2233 H 1 <0> 0.0532 49 H22 -2.4645 -7.7788 -3.6046 H 1 <0> 0.0607 50 H23 -4.8770 -8.1899 -3.5424 H 1 <0> 0.0590 51 H24 -4.5127 -6.7206 -2.6061 H 1 <0> 0.0550 52 H25 -6.3221 -6.3804 -4.1280 H 1 <0> 0.3794 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 16 1 15 8 9 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 32 1 20 11 12 ar 21 11 33 1 22 12 13 ar 23 12 34 1 24 13 14 ar 25 13 35 1 26 14 15 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 36 1 31 17 37 1 32 18 19 1 33 18 38 1 34 18 39 1 35 19 20 1 36 19 22 1 37 20 21 1 38 20 40 1 39 20 41 1 40 21 42 1 41 21 43 1 42 22 23 1 43 22 44 1 44 22 45 1 45 23 24 1 46 23 46 1 47 23 47 1 48 24 25 1 49 25 26 1 50 25 48 1 51 25 49 1 52 26 27 1 53 26 50 1 54 26 51 1 55 27 52 1 @MOLECULE ZINC08602956 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4047 0.0098 C.2 1 <0> -0.3944 2 C2 1.1697 2.0798 0.0021 C.2 1 <0> 0.4543 3 N1 2.3405 1.3681 -0.0129 N.pl3 1 <0> -0.6540 4 H1 3.1904 1.8356 -0.0182 H 1 <0> 0.4118 5 C3 2.3150 0.0071 -0.0200 C.2 1 <0> 0.6611 6 N2 1.1772 -0.6535 -0.0131 N.2 1 <0> -0.6328 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5416 8 O1 -1.0467 -0.6324 0.0091 O.2 1 <0> -0.5333 9 N3 3.4954 -0.6874 -0.0350 N.pl3 1 <0> -0.8219 10 N4 1.1897 3.4553 0.0088 N.pl3 1 <0> -0.8515 11 H2 -0.9542 1.9412 0.0261 H 1 <0> 0.1476 12 H3 4.3394 -0.2092 -0.0405 H 1 <0> 0.4106 13 H4 3.4875 -1.6573 -0.0401 H 1 <0> 0.4329 14 H5 0.3569 3.9525 0.0191 H 1 <0> 0.4261 15 H6 2.0367 3.9281 0.0033 H 1 <0> 0.4020 @BOND 1 1 7 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 10 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 @MOLECULE ZINC05518118 21 22 0 0 0 SMALL USER_CHARGES 2-(1H-indol-2-yl)acetic acid @ATOM 1 C1 7.0417 4.8394 0.5280 C.ar 1 <0> -0.1554 2 C2 6.9515 4.9495 -0.8530 C.ar 1 <0> -0.1152 3 C3 5.7760 4.6517 -1.5063 C.ar 1 <0> -0.1290 4 C4 4.6665 4.2356 -0.7772 C.ar 1 <0> 0.0911 5 C5 4.7631 4.1256 0.6219 C.ar 1 <0> -0.0964 6 C6 5.9645 4.4329 1.2636 C.ar 1 <0> -0.0762 7 C7 3.4472 3.6779 1.0844 C.2 1 <0> -0.2162 8 C8 2.6741 3.5412 -0.0045 C.2 1 <0> 0.1421 9 N1 3.3847 3.8734 -1.1256 N.pl3 1 <0> -0.5893 10 H1 3.0370 3.8565 -2.0310 H 1 <0> 0.4103 11 C9 1.2350 3.0943 0.0069 C.3 1 <0> -0.1126 12 C10 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4643 13 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6245 14 H2 7.9709 5.0766 1.0248 H 1 <0> 0.1151 15 H3 7.8117 5.2722 -1.4208 H 1 <0> 0.1176 16 H4 5.7158 4.7406 -2.5809 H 1 <0> 0.1138 17 H5 6.0419 4.3498 2.3376 H 1 <0> 0.1169 18 H6 3.1551 3.4912 2.1073 H 1 <0> 0.1403 19 H7 0.7272 3.4820 -0.8762 H 1 <0> 0.0762 20 H8 0.7441 3.4725 0.9036 H 1 <0> 0.0951 21 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7680 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 18 1 15 8 9 1 16 8 11 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 2 22 12 21 1 @MOLECULE ZINC08220964 57 56 0 0 0 SMALL USER_CHARGES 9,10-dihydroxyoctadecanoic acid @ATOM 1 C1 0.0317 0.9177 12.4967 C.3 1 <0> -0.1539 2 C2 -0.7083 1.4245 11.2571 C.3 1 <0> -0.1261 3 C3 0.0078 0.9311 9.9983 C.3 1 <0> -0.1212 4 C4 -0.7322 1.4379 8.7588 C.3 1 <0> -0.1210 5 C5 -0.0160 0.9445 7.5000 C.3 1 <0> -0.1201 6 C6 -0.7560 1.4513 6.2605 C.3 1 <0> -0.1200 7 C7 -0.0399 0.9579 5.0017 C.3 1 <0> -0.1158 8 C8 -0.7799 1.4647 3.7621 C.3 1 <0> -0.1488 9 C9 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0763 10 H1 0.9829 1.2737 2.5386 H 1 <0> 0.0971 11 C10 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0760 12 H2 -1.7755 1.2768 1.2315 H 1 <0> 0.0975 13 C11 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1480 14 C12 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1159 15 C13 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1187 16 C14 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1189 17 C15 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1197 18 C16 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.0989 19 C17 -0.0843 1.1261 -7.4870 C.3 1 <0> -0.1582 20 C18 -0.8131 1.6253 -8.7079 C.2 1 <0> 0.4569 21 O1 -1.8037 2.3059 -8.5839 O.co2 1 <0> -0.6425 22 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5536 23 O3 -0.1458 -0.4537 2.4363 O.3 1 <0> -0.5540 24 H3 -0.4785 1.2692 13.3935 H 1 <0> 0.0528 25 H4 0.0464 -0.1722 12.4907 H 1 <0> 0.0532 26 H5 1.0543 1.2949 12.4889 H 1 <0> 0.0532 27 H6 -0.7231 2.5144 11.2631 H 1 <0> 0.0602 28 H7 -1.7309 1.0472 11.2649 H 1 <0> 0.0601 29 H8 0.0226 -0.1588 9.9923 H 1 <0> 0.0605 30 H9 1.0304 1.3084 9.9906 H 1 <0> 0.0605 31 H10 -0.7470 2.5278 8.7648 H 1 <0> 0.0604 32 H11 -1.7548 1.0606 8.7665 H 1 <0> 0.0603 33 H12 -0.0013 -0.1454 7.4940 H 1 <0> 0.0606 34 H13 1.0065 1.3218 7.4923 H 1 <0> 0.0602 35 H14 -0.7708 2.5412 6.2665 H 1 <0> 0.0601 36 H15 -1.7786 1.0740 6.2682 H 1 <0> 0.0597 37 H16 -0.0251 -0.1320 4.9957 H 1 <0> 0.0665 38 H17 0.9827 1.3352 4.9939 H 1 <0> 0.0590 39 H18 -0.7947 2.5546 3.7681 H 1 <0> 0.0788 40 H19 -1.8025 1.0875 3.7699 H 1 <0> 0.0639 41 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.0782 42 H21 1.0099 1.4631 0.0003 H 1 <0> 0.0634 43 H22 -1.7753 1.2154 -1.2238 H 1 <0> 0.0589 44 H23 -0.7675 2.6825 -1.2255 H 1 <0> 0.0664 45 H24 0.9860 1.4765 -2.4981 H 1 <0> 0.0581 46 H25 -0.0218 0.0093 -2.4963 H 1 <0> 0.0585 47 H26 -1.7991 1.2288 -3.7221 H 1 <0> 0.0595 48 H27 -0.7913 2.6960 -3.7239 H 1 <0> 0.0600 49 H28 0.9622 1.4899 -4.9964 H 1 <0> 0.0552 50 H29 -0.0456 0.0228 -4.9946 H 1 <0> 0.0553 51 H30 -1.8230 1.2422 -6.2204 H 1 <0> 0.0584 52 H31 -0.8152 2.7094 -6.2222 H 1 <0> 0.0584 53 H32 0.9383 1.5033 -7.4947 H 1 <0> 0.0611 54 H33 -0.0695 0.0362 -7.4930 H 1 <0> 0.0612 55 H34 0.2576 3.3450 1.3680 H 1 <0> 0.3744 56 H35 -1.0502 -0.7944 2.4021 H 1 <0> 0.3749 57 O4 -0.3619 1.3138 -9.9331 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 1 27 9 11 1 28 9 23 1 29 11 12 1 30 11 13 1 31 11 22 1 32 13 14 1 33 13 41 1 34 13 42 1 35 14 15 1 36 14 43 1 37 14 44 1 38 15 16 1 39 15 45 1 40 15 46 1 41 16 17 1 42 16 47 1 43 16 48 1 44 17 18 1 45 17 49 1 46 17 50 1 47 18 19 1 48 18 51 1 49 18 52 1 50 19 20 1 51 19 53 1 52 19 54 1 53 20 21 2 54 20 57 1 55 22 55 1 56 23 56 1 @MOLECULE ZINC08860491 57 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4537 0.9642 2.4556 C.3 1 <0> -0.1473 2 C2 -0.0948 -0.5179 2.3315 C.3 1 <0> -0.1074 3 C3 0.1885 -0.8471 0.8885 C.2 1 <0> -0.1626 4 C4 1.3034 -1.4520 0.5613 C.2 1 <0> -0.1505 5 C5 2.2275 -1.9622 1.6369 C.3 1 <0> -0.0834 6 C6 2.5213 -3.4206 1.3965 C.2 1 <0> -0.1564 7 C7 3.7614 -3.8410 1.3563 C.2 1 <0> -0.1473 8 C8 4.8869 -2.9027 1.7084 C.3 1 <0> -0.0834 9 C9 5.7481 -3.5291 2.7747 C.2 1 <0> -0.1576 10 C10 7.0419 -3.6302 2.5960 C.2 1 <0> -0.1454 11 C11 7.6924 -2.9696 1.4079 C.3 1 <0> -0.0843 12 C12 8.8288 -2.0983 1.8774 C.2 1 <0> -0.1600 13 C13 10.0247 -2.2486 1.3641 C.2 1 <0> -0.1449 14 C14 10.2317 -3.1769 0.1951 C.3 1 <0> -0.0873 15 C15 10.9522 -2.4439 -0.9070 C.2 1 <0> -0.1624 16 C16 12.0813 -2.9134 -1.3767 C.2 1 <0> -0.1470 17 C17 12.7517 -4.0810 -0.6996 C.3 1 <0> -0.1054 18 C18 12.8706 -5.2436 -1.6871 C.3 1 <0> -0.1137 19 C19 13.5512 -6.4290 -0.9997 C.3 1 <0> -0.1210 20 C20 13.6702 -7.5916 -1.9872 C.3 1 <0> -0.0933 21 C21 14.3507 -8.7770 -1.2998 C.3 1 <0> -0.1839 22 C22 14.4679 -9.9221 -2.2725 C.2 1 <0> 0.4873 23 O1 14.0462 -9.8013 -3.4100 O.co2 1 <0> -0.7000 24 O2 14.9844 -10.9694 -1.9218 O.co2 1 <0> -0.7101 25 H1 0.3798 1.5708 2.1014 H 1 <0> 0.0546 26 H2 -1.3380 1.1755 1.8543 H 1 <0> 0.0537 27 H3 -0.6586 1.2023 3.4993 H 1 <0> 0.0552 28 H4 0.7895 -0.7292 2.9327 H 1 <0> 0.0758 29 H5 -0.9284 -1.1244 2.6857 H 1 <0> 0.0680 30 H6 -0.5277 -0.5843 0.1240 H 1 <0> 0.1083 31 H7 1.5604 -1.5851 -0.4792 H 1 <0> 0.1092 32 H8 3.1584 -1.3956 1.6149 H 1 <0> 0.0837 33 H9 1.7525 -1.8430 2.6106 H 1 <0> 0.0829 34 H10 1.7095 -4.1192 1.2573 H 1 <0> 0.1091 35 H11 3.9771 -4.8600 1.0708 H 1 <0> 0.1111 36 H12 5.4900 -2.7096 0.8212 H 1 <0> 0.0846 37 H13 4.4749 -1.9641 2.0790 H 1 <0> 0.0817 38 H14 5.2986 -3.8947 3.6861 H 1 <0> 0.1088 39 H15 7.6424 -4.1869 3.3002 H 1 <0> 0.1106 40 H16 8.0758 -3.7339 0.7320 H 1 <0> 0.0861 41 H17 6.9575 -2.3576 0.8850 H 1 <0> 0.0816 42 H18 8.6574 -1.3500 2.6370 H 1 <0> 0.1073 43 H19 10.8622 -1.7072 1.7786 H 1 <0> 0.1087 44 H20 10.8274 -4.0330 0.5121 H 1 <0> 0.0899 45 H21 9.2646 -3.5225 -0.1701 H 1 <0> 0.0842 46 H22 10.5376 -1.5315 -1.3096 H 1 <0> 0.1058 47 H23 12.5319 -2.4638 -2.2492 H 1 <0> 0.1082 48 H24 13.7460 -3.7852 -0.3652 H 1 <0> 0.0699 49 H25 12.1574 -4.3932 0.1592 H 1 <0> 0.0758 50 H26 11.8763 -5.5395 -2.0216 H 1 <0> 0.0606 51 H27 13.4649 -4.9315 -2.5459 H 1 <0> 0.0607 52 H28 14.5455 -6.1332 -0.6652 H 1 <0> 0.0545 53 H29 12.9569 -6.7412 -0.1409 H 1 <0> 0.0540 54 H30 12.6758 -7.8875 -2.3217 H 1 <0> 0.0572 55 H31 14.2644 -7.2795 -2.8460 H 1 <0> 0.0573 56 H32 15.3451 -8.4812 -0.9653 H 1 <0> 0.0540 57 H33 13.7564 -9.0892 -0.4410 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 30 1 10 4 5 1 11 4 31 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 2 16 6 34 1 17 7 8 1 18 7 35 1 19 8 9 1 20 8 36 1 21 8 37 1 22 9 10 2 23 9 38 1 24 10 11 1 25 10 39 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 13 2 30 12 42 1 31 13 14 1 32 13 43 1 33 14 15 1 34 14 44 1 35 14 45 1 36 15 16 2 37 15 46 1 38 16 17 1 39 16 47 1 40 17 18 1 41 17 48 1 42 17 49 1 43 18 19 1 44 18 50 1 45 18 51 1 46 19 20 1 47 19 52 1 48 19 53 1 49 20 21 1 50 20 54 1 51 20 55 1 52 21 22 1 53 21 56 1 54 21 57 1 55 22 23 2 56 22 24 1 @MOLECULE ZINC18181336 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1840 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0858 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0637 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1781 5 H2 1.7879 -0.2080 1.1895 H 1 <0> 0.1224 6 C4 0.6567 -2.0144 1.2978 C.2 1 <0> 0.0255 7 N1 0.0268 -2.6442 0.3680 N.2 1 <0> -0.3426 8 C5 -0.1102 -4.0000 0.3845 C.2 1 <0> -0.2168 9 C6 0.1909 -4.7205 1.5490 C.2 1 <0> 0.4671 10 N2 0.0684 -6.0456 1.5625 N.2 1 <0> -0.6137 11 C7 -0.3535 -6.6978 0.4967 C.2 1 <0> 0.6749 12 N3 -0.6819 -6.0521 -0.6553 N.am 1 <0> -0.6596 13 C8 -0.5746 -4.7080 -0.7415 C.2 1 <0> 0.5780 14 O1 -0.8729 -4.1218 -1.7691 O.2 1 <0> -0.5110 15 N4 -0.4636 -8.0612 0.5506 N.pl3 1 <0> -0.8112 16 N5 0.6028 -4.0175 2.6656 N.pl3 1 <0> -0.7008 17 C9 1.3158 -2.7475 2.4377 C.3 1 <0> 0.1348 18 O2 0.1431 0.0444 2.4141 O.3 1 <0> -0.5517 19 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5489 20 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0636 21 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0562 22 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0684 23 H6 -0.2327 -8.5347 1.3651 H 1 <0> 0.4316 24 H7 -0.7726 -8.5539 -0.2258 H 1 <0> 0.4192 25 H8 0.4321 -4.3482 3.5614 H 1 <0> 0.4161 26 H9 2.3572 -2.9499 2.1873 H 1 <0> 0.0729 27 H10 1.2684 -2.1372 3.3395 H 1 <0> 0.1073 28 H11 -0.7898 -0.1845 2.5253 H 1 <0> 0.3838 29 H12 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3750 30 H13 -0.9951 -6.5603 -1.4198 H 1 <0> 0.4158 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 17 1 12 6 7 2 13 7 8 1 14 8 13 1 15 8 9 2 16 9 10 1 17 9 16 1 18 10 11 2 19 11 12 1 20 11 15 1 21 12 13 am 22 12 30 1 23 13 14 2 24 15 23 1 25 15 24 1 26 16 17 1 27 16 25 1 28 17 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @MOLECULE ZINC00968226 26 26 0 0 0 SMALL USER_CHARGES 4-isopropenyl-1-methyl-cyclohexene @ATOM 1 C1 3.7673 2.0468 -0.3014 C.3 1 <0> -0.1232 2 C2 2.4233 1.3657 -0.3296 C.2 1 <0> -0.1261 3 C3 1.3830 2.0620 -0.0001 C.2 1 <0> -0.1617 4 C4 -0.0187 1.5260 0.0104 C.3 1 <0> -0.0818 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0533 6 H1 0.3631 -0.3709 0.9628 H 1 <0> 0.0763 7 C6 0.9443 -0.4704 -1.1150 C.3 1 <0> -0.1105 8 C7 2.3742 -0.0776 -0.7374 C.3 1 <0> -0.0844 9 C8 -1.3872 -0.5281 -0.2554 C.2 1 <0> -0.1192 10 C9 -1.9724 -1.2954 0.6305 C.2 1 <0> -0.1975 11 C10 -2.1033 -0.1695 -1.5320 C.3 1 <0> -0.1218 12 H2 3.9693 2.4923 -1.2755 H 1 <0> 0.0654 13 H3 3.7639 2.8260 0.4608 H 1 <0> 0.0611 14 H4 4.5408 1.3148 -0.0692 H 1 <0> 0.0615 15 H5 1.5331 3.0929 0.2847 H 1 <0> 0.1032 16 H6 -0.5494 1.8850 -0.8714 H 1 <0> 0.0755 17 H7 -0.5324 1.8755 0.9060 H 1 <0> 0.0707 18 H8 0.8778 -1.5530 -1.2223 H 1 <0> 0.0663 19 H9 0.6651 0.0086 -2.0535 H 1 <0> 0.0662 20 H10 2.7126 -0.6990 0.0917 H 1 <0> 0.0730 21 H11 3.0299 -0.2334 -1.5941 H 1 <0> 0.0725 22 H12 -1.4593 -1.5524 1.5454 H 1 <0> 0.0962 23 H13 -2.9681 -1.6710 0.4460 H 1 <0> 0.0974 24 H14 -1.8781 -0.9134 -2.2962 H 1 <0> 0.0671 25 H15 -3.1781 -0.1475 -1.3519 H 1 <0> 0.0628 26 H16 -1.7716 0.8118 -1.8713 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 20 1 19 8 21 1 20 9 10 2 21 9 11 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE ZINC13585233 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1815 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0755 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0954 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0659 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.0982 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1138 7 H3 1.2721 -2.3976 0.3380 H 1 <0> 0.0965 8 C5 1.4882 -2.5576 2.4847 C.3 1 <0> 0.1254 9 N1 0.7114 -2.1531 3.6655 N.pl3 1 <0> -0.7304 10 C6 -0.6591 -2.3202 3.6590 C.2 1 <0> 0.3300 11 C7 -1.3246 -2.5160 2.4829 C.2 1 <0> -0.0452 12 C8 -2.7246 -2.6779 2.5064 C.2 1 <0> 0.5381 13 O1 -3.3435 -2.8520 1.4657 O.2 1 <0> -0.5223 14 N2 -3.3730 -2.6389 3.6822 N.2 1 <0> -0.6309 15 C9 -2.7217 -2.4523 4.8099 C.2 1 <0> 0.6556 16 N3 -1.3706 -2.2911 4.8305 N.pl3 1 <0> -0.6366 17 H4 -0.9110 -2.1552 5.6739 H 1 <0> 0.4110 18 N4 -3.4194 -2.4195 5.9902 N.pl3 1 <0> -0.8248 19 N5 -0.6150 -2.5576 1.2616 N.pl3 1 <0> -0.7055 20 O2 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5532 21 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5370 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0701 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0635 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0540 25 H8 1.5594 -3.6445 2.4460 H 1 <0> 0.0692 26 H9 2.4873 -2.1247 2.5358 H 1 <0> 0.0987 27 H10 1.1562 -1.7739 4.4397 H 1 <0> 0.4010 28 H11 -4.3827 -2.5333 5.9874 H 1 <0> 0.4312 29 H12 -2.9495 -2.2825 6.8277 H 1 <0> 0.4099 30 H13 -1.0256 -2.9189 0.4604 H 1 <0> 0.4158 31 H14 2.5972 -0.2904 0.4599 H 1 <0> 0.3756 32 H15 -1.8531 -0.2245 0.7836 H 1 <0> 0.3732 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 16 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 1 25 14 15 2 26 15 16 1 27 15 18 1 28 16 17 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC32786262 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1147 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0856 3 C3 0.0085 -0.8257 -1.1426 C.ar 1 <0> 0.1886 4 C4 -0.0000 -0.3422 -2.4439 C.ar 1 <0> -0.0742 5 C5 0.0214 -1.1734 -3.5688 C.ar 1 <0> 0.1549 6 N1 0.0395 -2.5063 -3.6013 N.ar 1 <0> -0.5684 7 C6 0.0582 -2.9365 -4.8635 C.ar 1 <0> 0.1674 8 C7 0.0761 -4.2585 -5.3201 C.ar 1 <0> -0.1078 9 C8 0.0569 -5.3557 -4.4697 C.ar 1 <0> 0.1810 10 C9 0.0474 -6.6933 -4.9113 C.ar 1 <0> -0.1030 11 C10 0.0233 -7.4978 -3.8159 C.ar 1 <0> -0.0130 12 C11 0.0214 -6.6763 -2.6717 C.ar 1 <0> 0.0762 13 N2 0.0377 -5.3659 -3.0933 N.pl3 1 <0> -0.5985 14 H1 0.0359 -4.5840 -2.5191 H 1 <0> 0.3855 15 C12 0.0046 -7.1595 -1.3700 C.ar 1 <0> 0.0142 16 C13 0.0174 -6.3287 -0.2454 C.ar 1 <0> 0.0844 17 N3 0.0285 -4.9954 -0.2124 N.ar 1 <0> -0.5288 18 C14 0.0374 -4.5657 1.0497 C.ar 1 <0> 0.1038 19 C15 0.0439 -3.2429 1.5061 C.ar 1 <0> 0.0094 20 C16 0.0298 -2.1466 0.6555 C.ar 1 <0> 0.1012 21 C17 0.0234 -0.8083 1.0971 C.ar 1 <0> -0.0012 22 C18 0.0354 -0.3495 2.5325 C.3 1 <0> -0.0591 23 C19 -1.4028 -0.2094 3.0352 C.3 1 <0> -0.1803 24 C20 -1.3908 0.2493 4.4706 C.2 1 <0> 0.4917 25 O1 -0.3302 0.4460 5.0389 O.co2 1 <0> -0.6897 26 O2 -2.4417 0.4238 5.0637 O.co2 1 <0> -0.6863 27 N4 0.0238 -2.1362 -0.7212 N.pl3 1 <0> -0.6084 28 H2 0.0299 -2.9179 -1.2955 H 1 <0> 0.3829 29 C21 0.0354 -5.7373 1.9377 C.2 1 <0> -0.0570 30 C22 0.0217 -6.8253 1.1382 C.2 1 <0> -0.0280 31 C23 0.0120 -8.2666 1.5782 C.3 1 <0> -0.0509 32 C24 -1.4292 -8.7789 1.6151 C.3 1 <0> -0.1804 33 C25 -1.4389 -10.2202 2.0551 C.2 1 <0> 0.4909 34 O3 -0.3903 -10.7853 2.3151 O.co2 1 <0> -0.6910 35 O4 -2.4953 -10.8212 2.1511 O.co2 1 <0> -0.6894 36 C26 0.0462 -5.7261 3.4446 C.3 1 <0> -0.1114 37 C27 0.0016 -9.0046 -3.8242 C.3 1 <0> -0.1229 38 C28 0.0611 -7.1520 -6.3467 C.3 1 <0> -0.0563 39 C29 1.5080 -7.3244 -6.8133 C.3 1 <0> -0.1164 40 C30 1.5217 -7.7831 -8.2487 C.2 1 <0> 0.4745 41 O5 0.4810 -7.9546 -8.8380 O.2 1 <0> -0.5078 42 O6 2.6900 -8.0011 -8.8725 O.3 1 <0> -0.5057 43 C31 0.0527 -1.7650 -5.7516 C.2 1 <0> -0.0834 44 C32 0.0285 -0.6770 -4.9525 C.2 1 <0> -0.0328 45 C33 0.0114 0.7642 -5.3927 C.3 1 <0> -0.0518 46 C34 -1.4329 1.2672 -5.4360 C.3 1 <0> -0.1803 47 C35 -1.4499 2.7083 -5.8762 C.2 1 <0> 0.4908 48 O7 -0.4039 3.2801 -6.1317 O.co2 1 <0> -0.6906 49 O8 -2.5098 3.3025 -5.9769 O.co2 1 <0> -0.6884 50 C36 0.0711 -1.7763 -7.2585 C.3 1 <0> -0.1023 51 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0986 52 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0890 53 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.1015 54 H6 -0.0266 0.7362 -2.5962 H 1 <0> 0.2112 55 H7 0.1091 -4.4361 -6.3942 H 1 <0> 0.1994 56 H8 -0.0217 -8.2377 -1.2178 H 1 <0> 0.2085 57 H9 0.0625 -3.0662 2.5807 H 1 <0> 0.2127 58 H10 0.5642 -1.0812 3.1434 H 1 <0> 0.0935 59 H11 0.5400 0.6142 2.6017 H 1 <0> 0.1072 60 H12 -1.9316 0.5222 2.4243 H 1 <0> 0.0684 61 H13 -1.9074 -1.1732 2.9660 H 1 <0> 0.0603 62 H14 0.5924 -8.8648 0.8758 H 1 <0> 0.0907 63 H15 0.4513 -8.3459 2.5726 H 1 <0> 0.1041 64 H16 -2.0096 -8.1807 2.3175 H 1 <0> 0.0671 65 H17 -1.8686 -8.6996 0.6207 H 1 <0> 0.0573 66 H18 0.0555 -4.6958 3.8003 H 1 <0> 0.0848 67 H19 -0.8446 -6.2313 3.8181 H 1 <0> 0.1030 68 H20 0.9353 -6.2431 3.8055 H 1 <0> 0.1013 69 H21 1.0238 -9.3828 -3.8145 H 1 <0> 0.1031 70 H22 -0.5276 -9.3652 -2.9421 H 1 <0> 0.0939 71 H23 -0.5072 -9.3557 -4.7219 H 1 <0> 0.0977 72 H24 -0.4630 -8.1042 -6.4288 H 1 <0> 0.1085 73 H25 -0.4357 -6.4089 -6.9704 H 1 <0> 0.0992 74 H26 2.0321 -6.3722 -6.7311 H 1 <0> 0.1098 75 H27 2.0048 -8.0675 -6.1896 H 1 <0> 0.1147 76 H28 2.5977 -8.2927 -9.7898 H 1 <0> 0.4146 77 H29 0.5849 1.3662 -4.6879 H 1 <0> 0.0938 78 H30 0.4546 0.8462 -6.3852 H 1 <0> 0.1028 79 H31 -2.0064 0.6652 -6.1408 H 1 <0> 0.0644 80 H32 -1.8760 1.1852 -4.4435 H 1 <0> 0.0601 81 H33 0.0892 -2.8065 -7.6139 H 1 <0> 0.0775 82 H34 -0.8212 -1.2772 -7.6364 H 1 <0> 0.0996 83 H35 0.9585 -1.2533 -7.6150 H 1 <0> 0.0983 84 H36 0.0393 -3.0804 -2.8195 H 1 <0> 0.3867 85 H37 0.0302 -4.4211 -0.9941 H 1 <0> 0.3853 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 21 ar 6 2 3 ar 7 3 27 1 8 3 4 ar 9 4 5 ar 10 4 54 1 11 5 44 1 12 5 6 ar 13 6 7 ar 14 6 84 1 15 7 8 ar 16 7 43 1 17 8 9 ar 18 8 55 1 19 9 13 1 20 9 10 ar 21 10 11 ar 22 10 38 1 23 11 12 ar 24 11 37 1 25 12 13 1 26 12 15 ar 27 13 14 1 28 15 16 ar 29 15 56 1 30 16 30 1 31 16 17 ar 32 17 18 ar 33 17 85 1 34 18 19 ar 35 18 29 1 36 19 20 ar 37 19 57 1 38 20 21 ar 39 20 27 1 40 21 22 1 41 22 23 1 42 22 58 1 43 22 59 1 44 23 24 1 45 23 60 1 46 23 61 1 47 24 25 2 48 24 26 1 49 27 28 1 50 29 30 2 51 29 36 1 52 30 31 1 53 31 32 1 54 31 62 1 55 31 63 1 56 32 33 1 57 32 64 1 58 32 65 1 59 33 34 2 60 33 35 1 61 36 66 1 62 36 67 1 63 36 68 1 64 37 69 1 65 37 70 1 66 37 71 1 67 38 39 1 68 38 72 1 69 38 73 1 70 39 40 1 71 39 74 1 72 39 75 1 73 40 41 2 74 40 42 1 75 42 76 1 76 43 44 2 77 43 50 1 78 44 45 1 79 45 46 1 80 45 77 1 81 45 78 1 82 46 47 1 83 46 79 1 84 46 80 1 85 47 48 2 86 47 49 1 87 50 81 1 88 50 82 1 89 50 83 1 @MOLECULE ZINC00157062 15 15 0 0 0 SMALL USER_CHARGES 5-methyl-1H-pyrimidine-2,4-dione @ATOM 1 C1 3.6301 2.1693 -0.0206 C.3 1 <0> -0.0825 2 C2 2.3336 1.4013 -0.0128 C.2 1 <0> -0.2631 3 C3 1.1518 2.0541 0.0021 C.2 1 <0> 0.1667 4 N1 -0.0162 1.3412 0.0094 N.am 1 <0> -0.6413 5 H1 -0.8915 1.8246 0.0203 H 1 <0> 0.4448 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6967 7 O1 -1.0475 -0.6178 0.0084 O.2 1 <0> -0.5414 8 N2 1.1659 -0.6801 -0.0128 N.am 1 <0> -0.6626 9 H2 1.1609 -1.6801 -0.0182 H 1 <0> 0.4389 10 C5 2.3384 -0.0144 -0.0204 C.2 1 <0> 0.5522 11 O2 3.3918 -0.6253 -0.0342 O.2 1 <0> -0.5092 12 H3 3.9333 2.3600 -1.0501 H 1 <0> 0.0712 13 H4 3.4939 3.1175 0.4996 H 1 <0> 0.0710 14 H5 4.4010 1.5861 0.4830 H 1 <0> 0.0770 15 H6 1.1284 3.1338 0.0078 H 1 <0> 0.1816 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 1 10 4 6 am 11 6 7 2 12 6 8 am 13 8 9 1 14 8 10 am 15 10 11 2 @MOLECULE ZINC06117641 29 30 0 0 0 SMALL USER_CHARGES 2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]acetic acid @ATOM 1 C1 -0.6288 -2.3147 -0.0044 C.ar 1 <0> -0.1426 2 C2 0.7099 -2.6790 -0.0191 C.ar 1 <0> -0.1022 3 C3 1.6985 -1.7195 -0.0239 C.ar 1 <0> -0.1283 4 C4 1.3571 -0.3708 -0.0129 C.ar 1 <0> 0.0870 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0855 6 C6 -0.9869 -0.9843 0.0062 C.ar 1 <0> -0.0710 7 C7 -0.0179 1.4710 0.0101 C.2 1 <0> -0.1637 8 C8 1.2875 1.8753 -0.0002 C.2 1 <0> 0.0880 9 N1 2.1017 0.7909 -0.0138 N.pl3 1 <0> -0.5844 10 H1 3.0710 0.8269 -0.0231 H 1 <0> 0.4183 11 C9 -1.2020 2.3315 0.0207 C.2 1 <0> 0.0227 12 C10 -1.0602 3.6786 0.0273 C.2 1 <0> -0.2274 13 C11 -2.2048 4.5104 0.0375 C.2 1 <0> 0.5396 14 O1 -3.3174 4.0152 0.0404 O.2 1 <0> -0.5698 15 N2 -2.0637 5.8507 0.0441 N.am 1 <0> -0.7021 16 C12 -3.2488 6.7120 0.0547 C.3 1 <0> 0.0760 17 C13 -2.8198 8.1566 0.0604 C.2 1 <0> 0.4591 18 O2 -1.6448 8.4379 0.0561 O.co2 1 <0> -0.6372 19 H2 -1.3935 -3.0773 -0.0015 H 1 <0> 0.1242 20 H3 0.9794 -3.7248 -0.0273 H 1 <0> 0.1249 21 H4 2.7375 -2.0140 -0.0361 H 1 <0> 0.1194 22 H5 -2.0296 -0.7031 0.0180 H 1 <0> 0.1265 23 H6 1.6203 2.9027 0.0019 H 1 <0> 0.1803 24 H7 -2.1887 1.8924 0.0232 H 1 <0> 0.1341 25 H8 -0.0735 4.1177 0.0248 H 1 <0> 0.1205 26 H9 -1.1775 6.2451 0.0418 H 1 <0> 0.4067 27 H10 -3.8492 6.5148 -0.8334 H 1 <0> 0.0727 28 H11 -3.8403 6.5051 0.9465 H 1 <0> 0.0727 29 O3 -3.7431 9.1309 0.0703 O.co2 1 <0> -0.7585 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 23 1 17 9 10 1 18 11 12 2 19 11 24 1 20 12 13 1 21 12 25 1 22 13 14 2 23 13 15 am 24 15 16 1 25 15 26 1 26 16 17 1 27 16 27 1 28 16 28 1 29 17 18 2 30 17 29 1 @MOLECULE ZINC02539827 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1805 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0737 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1041 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0697 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.1008 6 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1085 7 H3 -0.2578 -2.4233 1.2408 H 1 <0> 0.1091 8 C5 1.5207 -2.5570 2.4656 C.3 1 <0> 0.1276 9 N1 2.9193 -2.1160 2.3626 N.pl3 1 <0> -0.7150 10 C6 3.5798 -2.2490 1.1575 C.2 1 <0> 0.3606 11 C7 2.8769 -2.4454 0.0035 C.2 1 <0> -0.0751 12 C8 3.5779 -2.5726 -1.2128 C.2 1 <0> 0.5390 13 O1 2.9703 -2.7464 -2.2602 O.2 1 <0> -0.5299 14 N2 4.9192 -2.5006 -1.2110 N.2 1 <0> -0.6293 15 C9 5.5869 -2.3137 -0.0930 C.2 1 <0> 0.6566 16 N3 4.9482 -2.1854 1.1018 N.pl3 1 <0> -0.6368 17 H4 5.4610 -2.0490 1.9138 H 1 <0> 0.4127 18 N4 6.9562 -2.2467 -0.1324 N.pl3 1 <0> -0.8234 19 N5 1.4662 -2.5226 0.0334 N.pl3 1 <0> -0.7257 20 O2 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5492 21 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5551 22 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0699 23 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0635 24 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0568 25 H8 1.0720 -2.1484 3.3710 H 1 <0> 0.0931 26 H9 1.4795 -3.6459 2.4931 H 1 <0> 0.0709 27 H10 3.3723 -1.7360 3.1316 H 1 <0> 0.4022 28 H11 7.4220 -2.3368 -0.9784 H 1 <0> 0.4315 29 H12 7.4588 -2.1092 0.6857 H 1 <0> 0.4106 30 H13 0.9724 -2.8853 -0.7187 H 1 <0> 0.4127 31 H14 2.5972 -0.2904 0.4599 H 1 <0> 0.3733 32 H15 -1.8531 -0.2245 0.7836 H 1 <0> 0.3728 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 21 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 19 1 13 6 8 1 14 8 9 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 27 1 19 10 16 1 20 10 11 2 21 11 12 1 22 11 19 1 23 12 13 2 24 12 14 1 25 14 15 2 26 15 16 1 27 15 18 1 28 16 17 1 29 18 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 21 32 1 @MOLECULE ZINC03815419 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1357 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0566 3 C3 -1.4142 -0.5426 0.0487 C.3 1 <0> -0.1014 4 C4 -2.0973 0.0443 1.2988 C.3 1 <0> -0.1138 5 C5 -1.3125 -0.3072 2.5541 C.3 1 <0> -0.0425 6 H1 -1.3075 -1.3926 2.6532 H 1 <0> 0.0786 7 C6 -1.9425 0.2653 3.7900 C.ar 1 <0> -0.0603 8 C7 -3.3276 0.3478 3.8433 C.ar 1 <0> -0.1304 9 C8 -3.9598 0.8566 4.9624 C.ar 1 <0> 0.0781 10 C9 -3.1982 1.2889 6.0445 C.ar 1 <0> 0.0789 11 C10 -1.8198 1.2091 5.9858 C.ar 1 <0> -0.1328 12 C11 -1.1862 0.7011 4.8579 C.ar 1 <0> -0.0657 13 C12 0.3197 0.6670 4.8603 C.3 1 <0> -0.0815 14 C13 0.8559 -0.2329 3.7476 C.3 1 <0> -0.1138 15 C14 0.1446 0.1630 2.4541 C.3 1 <0> -0.0742 16 H2 0.1741 1.2445 2.3212 H 1 <0> 0.0874 17 C15 0.7512 -0.5345 1.2564 C.3 1 <0> -0.0834 18 H3 0.6223 -1.6140 1.3350 H 1 <0> 0.0758 19 C16 2.2092 -0.2044 0.9567 C.3 1 <0> -0.1119 20 C17 2.3296 -0.2453 -0.5873 C.3 1 <0> -0.1565 21 C18 0.8994 -0.5108 -1.1318 C.3 1 <0> 0.1091 22 H4 0.7426 -1.5761 -1.3011 H 1 <0> 0.0610 23 O1 0.6684 0.2325 -2.3302 O.3 1 <0> -0.5587 24 O2 -3.8074 1.7876 7.1534 O.3 1 <0> -0.4885 25 O3 -5.3168 0.9348 5.0057 O.3 1 <0> -0.4879 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0542 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0602 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0605 29 H8 -1.9557 -0.2363 -0.8463 H 1 <0> 0.0698 30 H9 -1.3939 -1.6304 0.1151 H 1 <0> 0.0631 31 H10 -2.1532 1.1285 1.2019 H 1 <0> 0.0705 32 H11 -3.1059 -0.3609 1.3805 H 1 <0> 0.0659 33 H12 -3.9164 0.0110 3.0029 H 1 <0> 0.1344 34 H13 -1.2289 1.5446 6.8252 H 1 <0> 0.1315 35 H14 0.6999 1.6783 4.7159 H 1 <0> 0.0786 36 H15 0.6667 0.2903 5.8225 H 1 <0> 0.0760 37 H16 1.9303 -0.0839 3.6398 H 1 <0> 0.0729 38 H17 0.6510 -1.2763 3.9876 H 1 <0> 0.0671 39 H18 2.4554 0.7902 1.3285 H 1 <0> 0.0685 40 H19 2.8653 -0.9497 1.4066 H 1 <0> 0.0658 41 H20 2.7000 0.7100 -0.9591 H 1 <0> 0.0740 42 H21 3.0001 -1.0500 -0.8891 H 1 <0> 0.0644 43 H22 1.2121 -0.0492 -3.0787 H 1 <0> 0.3760 44 H23 -4.0162 1.1202 7.8212 H 1 <0> 0.3867 45 H24 -5.7448 0.1464 5.3669 H 1 <0> 0.3865 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 25 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 48 25 45 1 @MOLECULE ZINC03894278 40 42 0 0 0 SMALL USER_CHARGES 7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one @ATOM 1 C1 2.4744 0.0887 -0.0222 C.2 1 <0> 0.0023 2 C2 2.3850 1.4444 -0.0150 C.2 1 <0> -0.2414 3 C3 1.1184 2.0632 0.0025 C.2 1 <0> 0.5073 4 O1 1.0523 3.2795 0.0092 O.2 1 <0> -0.4613 5 O2 -0.0162 1.3468 0.0094 O.3 1 <0> -0.2682 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1336 7 C5 1.2324 -0.6868 -0.0134 C.ar 1 <0> -0.1294 8 C6 1.2582 -2.0865 -0.0198 C.ar 1 <0> -0.1108 9 C7 0.0731 -2.7902 -0.0108 C.ar 1 <0> 0.0800 10 C8 -1.1480 -2.1101 0.0046 C.ar 1 <0> 0.1438 11 C9 -1.1817 -0.7267 0.0105 C.ar 1 <0> -0.1310 12 O3 -2.3104 -2.8125 0.0138 O.3 1 <0> -0.4777 13 O4 0.0919 -4.1503 -0.0173 O.3 1 <0> -0.3063 14 C10 1.3739 -4.7813 -0.0336 C.3 1 <0> 0.2108 15 H1 1.9690 -4.4170 0.8038 H 1 <0> 0.1162 16 C11 1.1982 -6.2974 0.0864 C.3 1 <0> 0.0674 17 H2 2.1769 -6.7763 0.1160 H 1 <0> 0.1021 18 C12 0.4125 -6.8099 -1.1245 C.3 1 <0> 0.0842 19 H3 -0.5843 -6.3689 -1.1256 H 1 <0> 0.0834 20 C13 1.1513 -6.4099 -2.4053 C.3 1 <0> 0.0902 21 H4 0.5709 -6.7224 -3.2733 H 1 <0> 0.0846 22 C14 1.3288 -4.8895 -2.4290 C.3 1 <0> 0.1018 23 H5 0.3503 -4.4095 -2.4479 H 1 <0> 0.0910 24 O5 2.0400 -4.4757 -1.2603 O.3 1 <0> -0.3566 25 C15 2.1186 -4.4873 -3.6762 C.3 1 <0> 0.0889 26 O6 2.1841 -3.0623 -3.7596 O.3 1 <0> -0.5665 27 O7 2.4326 -7.0419 -2.4347 O.3 1 <0> -0.5496 28 O8 0.3053 -8.2333 -1.0572 O.3 1 <0> -0.5594 29 O9 0.4813 -6.6017 1.2845 O.3 1 <0> -0.5503 30 H6 3.4356 -0.4037 -0.0344 H 1 <0> 0.1553 31 H7 3.2817 2.0462 -0.0211 H 1 <0> 0.1665 32 H8 2.2016 -2.6121 -0.0313 H 1 <0> 0.1541 33 H9 -2.1299 -0.2097 0.0224 H 1 <0> 0.1585 34 H10 -2.6379 -3.0195 0.8998 H 1 <0> 0.3979 35 H11 3.1278 -4.8944 -3.6141 H 1 <0> 0.0684 36 H12 1.6220 -4.8808 -4.5632 H 1 <0> 0.0644 37 H13 2.6715 -2.7353 -4.5281 H 1 <0> 0.3843 38 H14 2.3950 -8.0081 -2.4174 H 1 <0> 0.3894 39 H15 -0.1476 -8.5567 -0.2663 H 1 <0> 0.3948 40 H16 0.9196 -6.3009 2.0923 H 1 <0> 0.3872 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 32 1 14 9 10 ar 15 9 13 1 16 10 11 ar 17 10 12 1 18 11 33 1 19 12 34 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 35 1 38 25 36 1 39 26 37 1 40 27 38 1 41 28 39 1 42 29 40 1 @MOLECULE ZINC17653967 96 97 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9016 -1.6128 0.5238 C.3 1 <0> -0.1089 2 C2 -0.9968 -1.6996 -0.6781 C.2 1 <0> -0.2132 3 C3 -1.4157 -1.1674 -1.8765 C.2 1 <0> 0.0250 4 C4 -0.5383 -1.2314 -3.0988 C.3 1 <0> -0.0367 5 C5 0.3491 -2.4769 -3.0226 C.3 1 <0> -0.0975 6 C6 1.1756 -2.4207 -1.7345 C.3 1 <0> 0.0623 7 H1 1.8303 -1.5496 -1.7598 H 1 <0> 0.0897 8 C7 0.2494 -2.3125 -0.5513 C.2 1 <0> 0.3639 9 O1 0.5898 -2.7682 0.5238 O.2 1 <0> -0.4573 10 O2 1.9641 -3.6071 -1.6212 O.3 1 <0> -0.5485 11 C8 0.3413 0.0189 -3.1617 C.3 1 <0> -0.1443 12 C9 -1.4132 -1.3040 -4.3518 C.3 1 <0> -0.1387 13 C10 -2.6715 -0.5591 -1.9598 C.2 1 <0> -0.1445 14 C11 -3.8044 -1.2635 -1.6052 C.2 1 <0> -0.0741 15 C12 -5.0464 -0.6226 -1.5793 C.2 1 <0> -0.0975 16 C13 -6.1793 -1.3269 -1.2247 C.2 1 <0> -0.1022 17 C14 -7.4213 -0.6860 -1.1988 C.2 1 <0> -0.1273 18 C15 -8.5542 -1.3904 -0.8442 C.2 1 <0> -0.1014 19 C16 -9.7962 -0.7495 -0.8183 C.2 1 <0> -0.0873 20 C17 -10.9290 -1.4538 -0.4637 C.2 1 <0> -0.1162 21 C18 -12.1710 -0.8129 -0.4378 C.2 1 <0> -0.1166 22 C19 -13.3039 -1.5173 -0.0831 C.2 1 <0> -0.1175 23 C20 -14.5459 -0.8763 -0.0573 C.2 1 <0> -0.1154 24 C21 -15.6788 -1.5807 0.2974 C.2 1 <0> -0.0882 25 C22 -16.9208 -0.9398 0.3232 C.2 1 <0> -0.1003 26 C23 -18.0537 -1.6441 0.6779 C.2 1 <0> -0.1283 27 C24 -19.2956 -1.0032 0.7037 C.2 1 <0> -0.1004 28 C25 -20.4285 -1.7076 1.0584 C.2 1 <0> -0.0993 29 C26 -21.6705 -1.0666 1.0842 C.2 1 <0> -0.0731 30 C27 -22.8034 -1.7710 1.4389 C.2 1 <0> -0.1444 31 C28 -24.0557 -1.1519 1.3886 C.2 1 <0> 0.0255 32 C29 -24.2664 0.0127 2.0915 C.2 1 <0> -0.2165 33 C30 -25.4992 0.6640 2.0658 C.2 1 <0> 0.3637 34 O3 -25.6507 1.6919 2.6983 O.2 1 <0> -0.4580 35 C31 -26.6450 0.1071 1.2618 C.3 1 <0> 0.0623 36 H2 -27.2345 -0.5651 1.8854 H 1 <0> 0.0901 37 C32 -26.0907 -0.6642 0.0605 C.3 1 <0> -0.0978 38 C33 -25.1549 -1.7642 0.5613 C.3 1 <0> -0.0353 39 C34 -24.5450 -2.5000 -0.6335 C.3 1 <0> -0.1387 40 C35 -25.9489 -2.7521 1.4184 C.3 1 <0> -0.1445 41 O4 -27.4709 1.1789 0.8022 O.3 1 <0> -0.5488 42 C36 -23.1411 0.5961 2.9066 C.3 1 <0> -0.1058 43 C37 -20.3264 -3.1675 1.4177 C.3 1 <0> -0.1258 44 C38 -15.5767 -3.0407 0.6567 C.3 1 <0> -0.1270 45 C39 -9.8983 0.7105 -1.1776 C.3 1 <0> -0.1272 46 C40 -5.1485 0.8374 -1.9386 C.3 1 <0> -0.1259 47 H3 -1.3778 -1.9923 1.4011 H 1 <0> 0.0722 48 H4 -2.1849 -0.5736 0.6911 H 1 <0> 0.0685 49 H5 -2.7967 -2.2097 0.3487 H 1 <0> 0.0686 50 H6 -0.2755 -3.3702 -3.0166 H 1 <0> 0.0798 51 H7 1.0168 -2.5025 -3.8838 H 1 <0> 0.0894 52 H8 2.5142 -3.6393 -0.8266 H 1 <0> 0.3884 53 H9 0.9649 0.0697 -2.2692 H 1 <0> 0.0589 54 H10 0.9762 -0.0277 -4.0464 H 1 <0> 0.0706 55 H11 -0.2906 0.9054 -3.2143 H 1 <0> 0.0647 56 H12 -1.9758 -0.3763 -4.4564 H 1 <0> 0.0652 57 H13 -0.7813 -1.4464 -5.2284 H 1 <0> 0.0660 58 H14 -2.1059 -2.1409 -4.2634 H 1 <0> 0.0610 59 H15 -2.7554 0.4619 -2.3017 H 1 <0> 0.1366 60 H16 -3.7312 -2.3098 -1.3477 H 1 <0> 0.1199 61 H17 -6.1061 -2.3732 -0.9672 H 1 <0> 0.1171 62 H18 -7.4945 0.3603 -1.4563 H 1 <0> 0.1247 63 H19 -8.4810 -2.4367 -0.5867 H 1 <0> 0.1176 64 H20 -10.8559 -2.5001 -0.2062 H 1 <0> 0.1168 65 H21 -12.2442 0.2334 -0.6953 H 1 <0> 0.1190 66 H22 -13.2307 -2.5636 0.1744 H 1 <0> 0.1191 67 H23 -14.6191 0.1700 -0.3148 H 1 <0> 0.1169 68 H24 -16.9940 0.1065 0.0657 H 1 <0> 0.1176 69 H25 -17.9805 -2.6904 0.9354 H 1 <0> 0.1248 70 H26 -19.3688 0.0431 0.4462 H 1 <0> 0.1173 71 H27 -21.7437 -0.0203 0.8267 H 1 <0> 0.1205 72 H28 -22.7223 -2.8005 1.7552 H 1 <0> 0.1360 73 H29 -26.9136 -1.1104 -0.4980 H 1 <0> 0.0897 74 H30 -25.5358 0.0162 -0.5855 H 1 <0> 0.0795 75 H31 -23.9555 -3.3450 -0.2775 H 1 <0> 0.0652 76 H32 -25.3421 -2.8612 -1.2833 H 1 <0> 0.0661 77 H33 -23.9027 -1.8181 -1.1909 H 1 <0> 0.0612 78 H34 -26.3839 -2.2273 2.2689 H 1 <0> 0.0591 79 H35 -26.7445 -3.1951 0.8193 H 1 <0> 0.0706 80 H36 -25.2840 -3.5376 1.7775 H 1 <0> 0.0646 81 H37 -27.8536 1.7127 1.5118 H 1 <0> 0.3884 82 H38 -22.5635 1.2836 2.2888 H 1 <0> 0.0665 83 H39 -23.5521 1.1334 3.7613 H 1 <0> 0.0687 84 H40 -22.4938 -0.2069 3.2593 H 1 <0> 0.0709 85 H41 -20.1508 -3.2667 2.4889 H 1 <0> 0.0722 86 H42 -21.2556 -3.6726 1.1535 H 1 <0> 0.0686 87 H43 -19.4991 -3.6194 0.8705 H 1 <0> 0.0693 88 H44 -15.4011 -3.1398 1.7278 H 1 <0> 0.0722 89 H45 -16.5058 -3.5457 0.3925 H 1 <0> 0.0680 90 H46 -14.7493 -3.4925 0.1095 H 1 <0> 0.0697 91 H47 -10.0739 0.8096 -2.2488 H 1 <0> 0.0722 92 H48 -10.7256 1.1623 -0.6304 H 1 <0> 0.0697 93 H49 -8.9691 1.2155 -0.9135 H 1 <0> 0.0680 94 H50 -5.3241 0.9365 -3.0098 H 1 <0> 0.0722 95 H51 -5.9759 1.2892 -1.3914 H 1 <0> 0.0693 96 H52 -4.2194 1.3424 -1.6745 H 1 <0> 0.0686 @BOND 1 1 2 1 2 1 47 1 3 1 48 1 4 1 49 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 6 1 13 5 50 1 14 5 51 1 15 6 7 1 16 6 8 1 17 6 10 1 18 8 9 2 19 10 52 1 20 11 53 1 21 11 54 1 22 11 55 1 23 12 56 1 24 12 57 1 25 12 58 1 26 13 14 2 27 13 59 1 28 14 15 1 29 14 60 1 30 15 16 2 31 15 46 1 32 16 17 1 33 16 61 1 34 17 18 2 35 17 62 1 36 18 19 1 37 18 63 1 38 19 20 2 39 19 45 1 40 20 21 1 41 20 64 1 42 21 22 2 43 21 65 1 44 22 23 1 45 22 66 1 46 23 24 2 47 23 67 1 48 24 25 1 49 24 44 1 50 25 26 2 51 25 68 1 52 26 27 1 53 26 69 1 54 27 28 2 55 27 70 1 56 28 29 1 57 28 43 1 58 29 30 2 59 29 71 1 60 30 31 1 61 30 72 1 62 31 38 1 63 31 32 2 64 32 33 1 65 32 42 1 66 33 34 2 67 33 35 1 68 35 36 1 69 35 37 1 70 35 41 1 71 37 38 1 72 37 73 1 73 37 74 1 74 38 39 1 75 38 40 1 76 39 75 1 77 39 76 1 78 39 77 1 79 40 78 1 80 40 79 1 81 40 80 1 82 41 81 1 83 42 82 1 84 42 83 1 85 42 84 1 86 43 85 1 87 43 86 1 88 43 87 1 89 44 88 1 90 44 89 1 91 44 90 1 92 45 91 1 93 45 92 1 94 45 93 1 95 46 94 1 96 46 95 1 97 46 96 1 @MOLECULE ZINC05502281 18 17 0 0 0 SMALL USER_CHARGES 2-amino-3,4-dihydroxy-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0345 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1124 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1185 4 C3 0.0786 1.1786 2.5031 C.3 1 <0> -0.0547 5 H2 0.1720 0.0932 2.5400 H 1 <0> 0.1408 6 C4 -0.6268 1.6646 3.7430 C.2 1 <0> 0.4596 7 O1 -0.2575 2.6762 4.2908 O.co2 1 <0> -0.6158 8 O2 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5079 9 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5513 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0624 11 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0426 12 H5 1.9333 1.4235 1.6437 H 1 <0> 0.4179 13 H6 1.3561 2.7895 2.3965 H 1 <0> 0.4378 14 H7 -2.0229 0.0250 1.3720 H 1 <0> 0.3827 15 H8 -0.3044 1.2838 -1.9862 H 1 <0> 0.3873 16 O4 -1.6653 0.9736 4.2387 O.co2 1 <0> -0.6856 17 N1 1.4252 1.7748 2.4537 N.4 1 <0> -0.6217 18 H9 1.9380 1.5215 3.3065 H 1 <0> 0.4407 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 2 12 6 16 1 13 8 14 1 14 9 15 1 15 12 17 1 16 13 17 1 17 17 18 1 @MOLECULE ZINC01641021 19 18 0 0 0 SMALL USER_CHARGES hexanal @ATOM 1 C1 -5.7075 2.3719 -2.3213 C.3 1 <0> -0.1549 2 C2 -4.3723 1.6250 -2.3317 C.3 1 <0> -0.1262 3 C3 -3.5176 2.0917 -1.1516 C.3 1 <0> -0.1212 4 C4 -2.1824 1.3448 -1.1619 C.3 1 <0> -0.1155 5 C5 -1.3278 1.8115 0.0182 C.3 1 <0> -0.1845 6 C6 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3425 7 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4628 8 H1 -6.3164 2.0395 -3.1621 H 1 <0> 0.0546 9 H2 -6.2322 2.1652 -1.3885 H 1 <0> 0.0540 10 H3 -5.5252 3.4433 -2.4059 H 1 <0> 0.0539 11 H4 -3.8476 1.8318 -3.2645 H 1 <0> 0.0617 12 H5 -4.5545 0.5537 -2.2471 H 1 <0> 0.0623 13 H6 -4.0423 1.8850 -0.2188 H 1 <0> 0.0646 14 H7 -3.3354 3.1630 -1.2362 H 1 <0> 0.0638 15 H8 -1.6577 1.5515 -2.0947 H 1 <0> 0.0665 16 H9 -2.3647 0.2735 -1.0773 H 1 <0> 0.0712 17 H10 -1.8092 1.6219 0.8739 H 1 <0> 0.0890 18 H11 -1.1455 2.8828 -0.0664 H 1 <0> 0.0849 19 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0961 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 2 18 6 19 1 @MOLECULE ZINC08035043 10 9 0 0 0 SMALL USER_CHARGES aminourea @ATOM 1 C1 -2.0220 1.1067 -1.2055 C.2 1 <0> 0.7171 2 O1 -2.6708 1.5388 -2.1386 O.2 1 <0> -0.5938 3 N1 -2.5843 0.2441 -0.3359 N.am 1 <0> -0.8577 4 N2 -0.7405 1.4903 -1.0408 N.am 1 <0> -0.5917 5 N3 -0.0116 1.0048 0.0076 N.3 1 <0> -0.6103 6 H1 -2.0667 -0.1007 0.4085 H 1 <0> 0.4025 7 H2 -3.5066 -0.0320 -0.4544 H 1 <0> 0.4157 8 H3 -0.3358 2.1111 -1.6666 H 1 <0> 0.4159 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.3364 10 H5 0.9253 1.3792 0.0006 H 1 <0> 0.3658 @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 3 6 1 5 3 7 1 6 4 5 1 7 4 8 1 8 5 9 1 9 5 10 1 @MOLECULE ZINC02018558 12 11 0 0 0 SMALL USER_CHARGES (2R)-2-chlorobutanedioic acid @ATOM 1 C1 -0.7385 2.2922 1.2707 C.3 1 <0> -0.1504 2 C2 -0.0224 1.7987 0.0119 C.3 1 <0> 0.0029 3 H1 1.0002 2.1760 0.0042 H 1 <0> 0.0883 4 C3 -0.7512 2.2980 -1.2090 C.2 1 <0> 0.4685 5 O1 -1.9562 2.2280 -1.2639 O.co2 1 <0> -0.6275 6 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.2026 7 C4 0.0568 1.8975 2.4884 C.2 1 <0> 0.4655 8 O2 1.0904 1.2845 2.3624 O.co2 1 <0> -0.6299 9 H2 -0.8319 3.3775 1.2338 H 1 <0> 0.0706 10 H3 -1.7306 1.8437 1.3237 H 1 <0> 0.0768 11 O3 -0.0618 2.8204 -2.2354 O.co2 1 <0> -0.7694 12 O4 -0.3830 2.2270 3.7131 O.co2 1 <0> -0.7928 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 11 1 10 7 8 2 11 7 12 1 @MOLECULE ZINC00157039 19 19 0 0 0 SMALL USER_CHARGES 2-hydroxy-5-methoxy-benzoic acid @ATOM 1 C1 0.0785 -4.7870 1.2689 C.3 1 <0> 0.0298 2 O1 0.0576 -4.1426 -0.0064 O.3 1 <0> -0.3191 3 C2 0.0394 -2.7829 -0.0108 C.ar 1 <0> 0.0927 4 C3 0.0417 -2.0860 1.1916 C.ar 1 <0> -0.1947 5 C4 0.0230 -0.7059 1.1979 C.ar 1 <0> -0.1301 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1024 7 C6 -0.0058 -0.7004 -1.2142 C.ar 1 <0> -0.1044 8 C7 0.0183 -2.0980 -1.2111 C.ar 1 <0> -0.0920 9 C8 -0.0346 0.0373 -2.4900 C.2 1 <0> 0.4892 10 O2 -0.0517 1.2523 -2.4891 O.co2 1 <0> -0.6117 11 O3 -0.0163 1.3530 0.0095 O.3 1 <0> -0.4749 12 H1 0.9698 -4.4805 1.8163 H 1 <0> 0.0505 13 H2 -0.8100 -4.5042 1.8335 H 1 <0> 0.0506 14 H3 0.0915 -5.8680 1.1296 H 1 <0> 0.0939 15 H4 0.0580 -2.6273 2.1261 H 1 <0> 0.1237 16 H5 0.0242 -0.1714 2.1364 H 1 <0> 0.1247 17 H6 0.0158 -2.6414 -2.1445 H 1 <0> 0.1422 18 H7 0.8616 1.7583 0.0033 H 1 <0> 0.3816 19 O4 -0.0421 -0.6357 -3.6574 O.co2 1 <0> -0.7544 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 9 1 16 8 17 1 17 9 10 2 18 9 19 1 19 11 18 1 @MOLECULE ZINC04292977 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3568 0.0095 C.ar 1 <0> -0.1108 2 C2 1.1685 2.0903 0.0021 C.ar 1 <0> -0.1187 3 C3 2.3786 1.4667 -0.0127 C.ar 1 <0> -0.0983 4 C4 2.4373 0.0638 -0.0208 C.ar 1 <0> -0.0775 5 C5 1.2329 -0.6827 -0.0133 C.ar 1 <0> -0.0401 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1097 7 C7 1.2917 -2.0866 -0.0208 C.ar 1 <0> -0.1148 8 C8 2.5010 -2.7126 -0.0352 C.ar 1 <0> -0.1012 9 C9 3.6868 -1.9838 -0.0426 C.ar 1 <0> -0.1453 10 C10 3.6713 -0.6172 -0.0357 C.ar 1 <0> 0.1176 11 O1 4.8369 0.0798 -0.0435 O.3 1 <0> -0.4935 12 H1 -0.9633 1.8759 0.0259 H 1 <0> 0.1254 13 H2 1.1262 3.1695 0.0079 H 1 <0> 0.1251 14 H3 3.2887 2.0480 -0.0187 H 1 <0> 0.1306 15 H4 -0.9241 -0.5596 0.0082 H 1 <0> 0.1300 16 H5 0.3810 -2.6672 -0.0149 H 1 <0> 0.1306 17 H6 2.5405 -3.7919 -0.0406 H 1 <0> 0.1287 18 H7 4.6324 -2.5056 -0.0537 H 1 <0> 0.1303 19 H8 5.1828 0.2775 0.8376 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 15 1 13 7 8 ar 14 7 16 1 15 8 9 ar 16 8 17 1 17 9 10 ar 18 9 18 1 19 10 11 1 20 11 19 1 @MOLECULE ZINC00164601 16 16 0 0 0 SMALL USER_CHARGES 2-nitrobenzaldehyde @ATOM 1 C1 0.0403 -2.7800 -0.0262 C.ar 1 <0> -0.0782 2 C2 1.2197 -2.0623 -0.1263 C.ar 1 <0> -0.0887 3 C3 1.1996 -0.6786 -0.1110 C.ar 1 <0> -0.0626 4 C4 0.0032 -0.0042 0.0139 C.ar 1 <0> -0.0056 5 C5 -1.1926 -0.7220 0.1150 C.ar 1 <0> -0.1287 6 C6 -1.1643 -2.1203 0.0939 C.ar 1 <0> -0.0633 7 C7 -2.4742 -0.0099 0.2425 C.2 1 <0> 0.3497 8 O1 -3.4975 -0.6325 0.4308 O.2 1 <0> -0.4382 9 N1 -0.0157 1.4757 0.0347 N.pl3 1 <0> 0.0276 10 O2 1.0312 2.0979 0.0549 O.2 1 <0> -0.1317 11 O3 -1.0780 2.0714 0.0266 O.3 1 <0> -0.1662 12 H1 0.0638 -3.8596 -0.0426 H 1 <0> 0.1515 13 H2 2.1601 -2.5848 -0.2205 H 1 <0> 0.1549 14 H3 2.1236 -0.1256 -0.1936 H 1 <0> 0.1617 15 H4 -2.0837 -2.6816 0.1712 H 1 <0> 0.1570 16 H5 -2.5032 1.0671 0.1683 H 1 <0> 0.1607 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC00895111 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0964 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.2077 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0839 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0856 5 C2 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3514 6 O1 -0.0901 1.7761 2.2590 O.2 1 <0> -0.4674 7 C3 -2.2071 1.8029 1.2260 C.3 1 <0> -0.2072 8 H4 -2.5969 1.5670 0.2358 H 1 <0> 0.0817 9 H5 -2.6852 1.1621 1.9669 H 1 <0> 0.0914 10 H6 -2.4162 2.8469 1.4595 H 1 <0> 0.0920 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 @MOLECULE ZINC03814414 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1330 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0542 3 C3 -1.4120 -0.5544 0.0627 C.3 1 <0> -0.1029 4 C4 -2.0811 0.0536 1.3050 C.3 1 <0> -0.1203 5 C5 -1.3057 -0.2657 2.5799 C.3 1 <0> -0.0656 6 H1 -1.3415 -1.3428 2.7432 H 1 <0> 0.0659 7 C6 0.1655 0.1594 2.4730 C.3 1 <0> -0.0685 8 H2 0.2381 1.2420 2.3697 H 1 <0> 0.0841 9 C7 0.7478 -0.5470 1.2503 C.3 1 <0> -0.0837 10 H3 0.6059 -1.6253 1.3233 H 1 <0> 0.0740 11 C8 2.2110 -0.2433 0.9461 C.3 1 <0> -0.1132 12 C9 2.3242 -0.2816 -0.5984 C.3 1 <0> -0.1566 13 C10 0.8876 -0.5227 -1.1369 C.3 1 <0> 0.1082 14 H4 0.7131 -1.5850 -1.3079 H 1 <0> 0.0605 15 O1 0.6636 0.2268 -2.3328 O.3 1 <0> -0.5588 16 C11 0.8894 -0.3006 3.7432 C.3 1 <0> -0.0838 17 C12 0.1891 0.2672 4.9432 C.2 1 <0> -0.1549 18 C13 -1.0733 0.5809 4.9446 C.2 1 <0> -0.1046 19 C14 -1.9608 0.4204 3.7668 C.3 1 <0> -0.0155 20 C15 -3.2244 -0.3396 4.1804 C.3 1 <0> -0.1035 21 C16 -3.8629 0.3547 5.3850 C.3 1 <0> -0.1180 22 C17 -2.9020 0.3111 6.5743 C.3 1 <0> 0.1081 23 H5 -2.6334 -0.7238 6.7866 H 1 <0> 0.0588 24 C18 -1.6740 1.1412 6.2229 C.3 1 <0> -0.1153 25 O2 -3.5359 0.8833 7.7201 O.3 1 <0> -0.5698 26 C19 -2.3881 1.8235 3.3313 C.3 1 <0> -0.1511 27 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0528 28 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0594 29 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0609 30 H9 -1.9614 -0.2664 -0.8336 H 1 <0> 0.0671 31 H10 -1.3844 -1.6405 0.1497 H 1 <0> 0.0613 32 H11 -2.1367 1.1356 1.1847 H 1 <0> 0.0754 33 H12 -3.0918 -0.3447 1.3948 H 1 <0> 0.0620 34 H13 2.4772 0.7453 1.3200 H 1 <0> 0.0674 35 H14 2.8547 -1.0021 1.3910 H 1 <0> 0.0647 36 H15 2.7081 0.6688 -0.9690 H 1 <0> 0.0735 37 H16 2.9804 -1.0960 -0.9053 H 1 <0> 0.0637 38 H17 1.1999 -0.0617 -3.0840 H 1 <0> 0.3755 39 H18 0.8769 -1.3893 3.7955 H 1 <0> 0.0725 40 H19 1.9206 0.0520 3.7226 H 1 <0> 0.0708 41 H20 0.7594 0.4222 5.8472 H 1 <0> 0.1030 42 H21 -3.9306 -0.3500 3.3502 H 1 <0> 0.0734 43 H22 -2.9619 -1.3632 4.4477 H 1 <0> 0.0636 44 H23 -4.0802 1.3925 5.1323 H 1 <0> 0.0743 45 H24 -4.7895 -0.1553 5.6485 H 1 <0> 0.0689 46 H25 -0.9540 1.0527 7.0364 H 1 <0> 0.0663 47 H26 -1.9365 2.1890 6.0767 H 1 <0> 0.0827 48 H27 -2.9833 0.8890 8.5136 H 1 <0> 0.3779 49 H28 -3.0950 1.7480 2.5050 H 1 <0> 0.0638 50 H29 -2.8616 2.3355 4.1689 H 1 <0> 0.0579 51 H30 -1.5120 2.3866 3.0096 H 1 <0> 0.0548 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 19 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 2 35 17 41 1 36 18 24 1 37 18 19 1 38 19 20 1 39 19 26 1 40 20 21 1 41 20 42 1 42 20 43 1 43 21 22 1 44 21 44 1 45 21 45 1 46 22 23 1 47 22 24 1 48 22 25 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC08221009 47 46 0 0 0 SMALL USER_CHARGES hexadec-9-enoic acid @ATOM 1 C1 -0.1205 2.2727 -6.1358 C.3 1 <0> -0.1535 2 C2 0.4365 1.5582 -4.9028 C.3 1 <0> -0.1266 3 C3 -0.3035 2.0432 -3.6546 C.3 1 <0> -0.1204 4 C4 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1220 5 C5 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1128 6 C6 0.0704 1.0991 0.0595 C.3 1 <0> -0.1021 7 C7 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1657 8 C8 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1537 9 C9 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1026 10 C10 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1136 11 C11 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1192 12 C12 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1193 13 C13 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1197 14 C14 1.1656 -5.5496 5.4494 C.3 1 <0> -0.0989 15 C15 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1581 16 C16 1.9461 -7.6343 6.5420 C.2 1 <0> 0.4568 17 O1 2.0984 -6.9297 7.5116 O.co2 1 <0> -0.6425 18 H1 0.0183 3.3483 -6.0260 H 1 <0> 0.0526 19 H2 0.4067 1.9272 -7.0250 H 1 <0> 0.0527 20 H3 -1.1833 2.0518 -6.2346 H 1 <0> 0.0530 21 H4 1.4993 1.7791 -4.8040 H 1 <0> 0.0604 22 H5 0.2977 0.4826 -5.0126 H 1 <0> 0.0610 23 H6 -1.3663 1.8222 -3.7534 H 1 <0> 0.0604 24 H7 -0.1647 3.1187 -3.5449 H 1 <0> 0.0599 25 H8 1.3162 1.5496 -2.3228 H 1 <0> 0.0613 26 H9 0.1146 0.2531 -2.5314 H 1 <0> 0.0619 27 H10 -1.5493 1.5927 -1.2723 H 1 <0> 0.0610 28 H11 -0.3477 2.8892 -1.0637 H 1 <0> 0.0598 29 H12 -0.0684 0.0235 -0.0502 H 1 <0> 0.0773 30 H13 1.1332 1.3200 0.1583 H 1 <0> 0.0674 31 H14 -0.7375 2.6344 1.4931 H 1 <0> 0.1055 32 H15 -1.8206 1.0500 2.9228 H 1 <0> 0.1068 33 H16 -1.8742 -1.2605 1.6470 H 1 <0> 0.0676 34 H17 -0.2081 -0.9081 1.1292 H 1 <0> 0.0753 35 H18 0.5196 -0.8659 3.4992 H 1 <0> 0.0612 36 H19 -1.1465 -1.2183 4.0171 H 1 <0> 0.0610 37 H20 -1.0857 -3.3543 2.7591 H 1 <0> 0.0595 38 H21 0.5804 -3.0019 2.2413 H 1 <0> 0.0591 39 H22 1.3081 -2.9596 4.6114 H 1 <0> 0.0598 40 H23 -0.3580 -3.3120 5.1292 H 1 <0> 0.0599 41 H24 -0.2972 -5.4480 3.8712 H 1 <0> 0.0555 42 H25 1.3689 -5.0956 3.3534 H 1 <0> 0.0554 43 H26 2.0966 -5.0534 5.7235 H 1 <0> 0.0584 44 H27 0.4305 -5.4058 6.2413 H 1 <0> 0.0584 45 H28 0.4913 -7.5418 4.9834 H 1 <0> 0.0612 46 H29 2.1574 -7.1894 4.4655 H 1 <0> 0.0612 47 O2 2.2434 -8.9416 6.6090 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 2 21 7 31 1 22 8 9 1 23 8 32 1 24 9 10 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 12 1 31 11 37 1 32 11 38 1 33 12 13 1 34 12 39 1 35 12 40 1 36 13 14 1 37 13 41 1 38 13 42 1 39 14 15 1 40 14 43 1 41 14 44 1 42 15 16 1 43 15 45 1 44 15 46 1 45 16 17 2 46 16 47 1 @MOLECULE ZINC03814411 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0880 1.5252 -0.0289 C.3 1 <0> -0.1525 2 C2 -0.0713 -0.0047 -0.0396 C.3 1 <0> -0.0436 3 C3 -1.5080 -0.5309 -0.0573 C.3 1 <0> -0.1054 4 C4 -2.2473 -0.0403 1.1890 C.3 1 <0> -0.1545 5 C5 -1.5325 -0.5532 2.4410 C.3 1 <0> 0.1052 6 H1 -2.0594 -0.2041 3.3290 H 1 <0> 0.0506 7 C6 -0.0965 -0.0254 2.4595 C.3 1 <0> -0.1098 8 C7 0.6429 -0.5164 1.2134 C.3 1 <0> -0.0682 9 H2 0.6566 -1.6063 1.2038 H 1 <0> 0.0769 10 C8 2.0792 0.0095 1.2339 C.3 1 <0> -0.1180 11 C9 2.8200 -0.4776 -0.0133 C.3 1 <0> -0.1126 12 C10 2.1077 0.0408 -1.2635 C.3 1 <0> -0.0740 13 H3 2.0926 1.1306 -1.2534 H 1 <0> 0.0829 14 C11 0.6689 -0.4983 -1.2834 C.3 1 <0> -0.0661 15 H4 0.7004 -1.5877 -1.2655 H 1 <0> 0.0641 16 C12 -0.0750 -0.0620 -2.5410 C.3 1 <0> -0.1187 17 C13 0.6912 -0.4625 -3.8130 C.3 1 <0> -0.1025 18 C14 2.0679 0.1667 -3.7279 C.3 1 <0> -0.0582 19 C15 2.8119 -0.4506 -2.5143 C.3 1 <0> -0.0822 20 H5 2.7679 -1.5382 -2.5715 H 1 <0> 0.0726 21 C16 4.2450 0.0529 -2.7168 C.3 1 <0> -0.1122 22 C17 4.4522 -0.0952 -4.2491 C.3 1 <0> -0.1549 23 C18 3.0162 -0.1076 -4.8904 C.3 1 <0> 0.1086 24 H6 2.7771 -1.0641 -5.3552 H 1 <0> 0.0607 25 O1 2.9369 0.9455 -5.8531 O.3 1 <0> -0.5620 26 C19 1.9343 1.6758 -3.5146 C.3 1 <0> -0.1340 27 O2 -1.5151 -1.9820 2.4281 O.3 1 <0> -0.5630 28 H7 0.9356 1.8996 -0.0159 H 1 <0> 0.0604 29 H8 -0.5967 1.8893 -0.9215 H 1 <0> 0.0551 30 H9 -0.6147 1.8766 0.8583 H 1 <0> 0.0566 31 H10 -2.0175 -0.1660 -0.9491 H 1 <0> 0.0629 32 H11 -1.4955 -1.6208 -0.0666 H 1 <0> 0.0665 33 H12 -2.2598 1.0496 1.1985 H 1 <0> 0.0733 34 H13 -3.2707 -0.4153 1.1755 H 1 <0> 0.0614 35 H14 -0.1099 1.0645 2.4682 H 1 <0> 0.0763 36 H15 0.4131 -0.3897 3.3515 H 1 <0> 0.0664 37 H16 2.0668 1.0994 1.2465 H 1 <0> 0.0632 38 H17 2.5879 -0.3580 2.1251 H 1 <0> 0.0594 39 H18 3.8438 -0.1038 0.0030 H 1 <0> 0.0610 40 H19 2.8311 -1.5674 -0.0269 H 1 <0> 0.0596 41 H20 -1.0586 -0.5314 -2.5545 H 1 <0> 0.0619 42 H21 -0.1981 1.0209 -2.5249 H 1 <0> 0.0694 43 H22 0.7820 -1.5475 -3.8649 H 1 <0> 0.0606 44 H23 0.1675 -0.0908 -4.6937 H 1 <0> 0.0645 45 H24 4.3336 1.0964 -2.4147 H 1 <0> 0.0698 46 H25 4.9534 -0.5695 -2.1700 H 1 <0> 0.0656 47 H26 5.0519 0.7327 -4.6272 H 1 <0> 0.0738 48 H27 4.9412 -1.0438 -4.4706 H 1 <0> 0.0628 49 H28 3.5188 0.8255 -6.6161 H 1 <0> 0.3743 50 H29 1.3344 1.8652 -2.6244 H 1 <0> 0.0608 51 H30 2.9241 2.1136 -3.3856 H 1 <0> 0.0530 52 H31 1.4490 2.1238 -4.3817 H 1 <0> 0.0575 53 H32 -2.3936 -2.3860 2.4155 H 1 <0> 0.3746 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC04975458 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxypentanoic acid @ATOM 1 C1 -4.9510 0.6606 -0.2220 C.3 1 <0> -0.1455 2 C2 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.1579 3 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1238 4 H1 -2.3667 0.2518 -0.8272 H 1 <0> 0.0951 5 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1930 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4591 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6257 8 O2 -2.4550 0.1810 1.2358 O.3 1 <0> -0.5460 9 H2 -4.7978 0.0494 -1.1114 H 1 <0> 0.0519 10 H3 -4.9673 0.0206 0.6602 H 1 <0> 0.0587 11 H4 -5.9001 1.1902 -0.3042 H 1 <0> 0.0454 12 H5 -3.9643 2.2844 0.7929 H 1 <0> 0.0590 13 H6 -3.7948 2.3132 -0.9787 H 1 <0> 0.0656 14 H7 -1.3915 2.5607 0.9126 H 1 <0> 0.0645 15 H8 -1.4000 2.5704 -0.8673 H 1 <0> 0.0701 16 H9 -2.5501 0.7215 2.0320 H 1 <0> 0.3579 17 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7828 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 1 12 5 14 1 13 5 15 1 14 6 7 2 15 6 17 1 16 8 16 1 @MOLECULE ZINC04975461 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxypentanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1455 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1579 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1238 4 H1 0.2682 3.4868 1.1780 H 1 <0> 0.0951 5 C4 -1.3536 3.6037 2.5911 C.3 1 <0> -0.1931 6 C5 -1.2620 5.1067 2.6522 C.2 1 <0> 0.4591 7 O1 -0.7646 5.7193 1.7373 O.co2 1 <0> -0.6256 8 O2 -1.5392 3.5808 0.1816 O.3 1 <0> -0.5460 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0454 10 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0520 11 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0587 12 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.0590 13 H6 -0.2017 1.2182 2.1499 H 1 <0> 0.0656 14 H7 -2.3991 3.3008 2.6475 H 1 <0> 0.0646 15 H8 -0.8046 3.1719 3.4279 H 1 <0> 0.0700 16 H9 -2.4589 3.2828 0.2032 H 1 <0> 0.3579 17 O3 -1.7329 5.7647 3.7232 O.co2 1 <0> -0.7829 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 1 12 5 14 1 13 5 15 1 14 6 7 2 15 6 17 1 16 8 16 1 @MOLECULE ZINC13546152 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8994 0.8166 -1.1139 C.3 1 <0> -0.1525 2 C2 -0.7735 -0.6920 -0.8926 C.3 1 <0> -0.1276 3 C3 0.1085 -0.9564 0.3293 C.3 1 <0> -0.1188 4 C4 0.2345 -2.4651 0.5506 C.3 1 <0> -0.1150 5 C5 1.1165 -2.7294 1.7725 C.3 1 <0> -0.1631 6 C6 1.2405 -4.2154 1.9905 C.2 1 <0> 0.3765 7 O1 0.6785 -4.9873 1.2419 O.2 1 <0> -0.4517 8 C7 2.0383 -4.7271 3.1045 C.2 1 <0> -0.2574 9 C8 2.1482 -6.0430 3.2975 C.2 1 <0> -0.0286 10 C9 2.9702 -6.5702 4.4453 C.3 1 <0> -0.0629 11 H1 3.3929 -5.7474 5.0218 H 1 <0> 0.1047 12 C10 2.1122 -7.4873 5.3535 C.3 1 <0> 0.1135 13 H2 1.5767 -6.9015 6.1006 H 1 <0> 0.0781 14 C11 3.1823 -8.3860 6.0215 C.3 1 <0> -0.2185 15 C12 4.2018 -8.6394 4.9251 C.2 1 <0> 0.3781 16 O2 4.9643 -9.5735 4.8589 O.2 1 <0> -0.4248 17 C13 4.0874 -7.5008 3.9294 C.3 1 <0> -0.1316 18 H3 5.0297 -6.9558 3.8729 H 1 <0> 0.1042 19 C14 3.7162 -8.0487 2.5500 C.3 1 <0> -0.0856 20 C15 4.8657 -8.8560 2.0041 C.2 1 <0> -0.1828 21 C16 4.6637 -10.0780 1.5775 C.2 1 <0> -0.1247 22 C17 3.2597 -10.6136 1.4629 C.3 1 <0> -0.1043 23 C18 3.0308 -11.1455 0.0467 C.3 1 <0> -0.0853 24 C19 1.6055 -11.6893 -0.0696 C.3 1 <0> -0.1826 25 C20 1.3800 -12.2132 -1.4645 C.2 1 <0> 0.4882 26 O3 2.2762 -12.1568 -2.2892 O.co2 1 <0> -0.6998 27 O4 0.3013 -12.6934 -1.7684 O.co2 1 <0> -0.7098 28 O5 1.2026 -8.2668 4.5744 O.3 1 <0> -0.5492 29 H4 0.0897 1.2432 -1.2806 H 1 <0> 0.0526 30 H5 -1.5278 1.0050 -1.9844 H 1 <0> 0.0529 31 H6 -1.3498 1.2765 -0.2343 H 1 <0> 0.0521 32 H7 -1.7626 -1.1186 -0.7258 H 1 <0> 0.0619 33 H8 -0.3230 -1.1519 -1.7722 H 1 <0> 0.0627 34 H9 1.0977 -0.5298 0.1626 H 1 <0> 0.0611 35 H10 -0.3419 -0.4965 1.2089 H 1 <0> 0.0604 36 H11 -0.7546 -2.8916 0.7174 H 1 <0> 0.0679 37 H12 0.6849 -2.9250 -0.3290 H 1 <0> 0.0690 38 H13 2.1056 -2.3029 1.6058 H 1 <0> 0.0954 39 H14 0.6660 -2.2695 2.6521 H 1 <0> 0.0947 40 H15 2.5386 -4.0399 3.7708 H 1 <0> 0.1273 41 H16 1.6479 -6.7302 2.6311 H 1 <0> 0.1395 42 H17 3.6462 -7.8665 6.8600 H 1 <0> 0.1127 43 H18 2.7382 -9.3247 6.3527 H 1 <0> 0.0990 44 H19 2.8348 -8.6841 2.6366 H 1 <0> 0.0952 45 H20 3.5016 -7.2198 1.8754 H 1 <0> 0.0781 46 H21 5.8561 -8.4270 1.9646 H 1 <0> 0.1029 47 H22 5.5032 -10.7016 1.3080 H 1 <0> 0.1062 48 H23 3.1192 -11.4211 2.1814 H 1 <0> 0.0617 49 H24 2.5479 -9.8146 1.6704 H 1 <0> 0.0703 50 H25 3.1714 -10.3380 -0.6718 H 1 <0> 0.0586 51 H26 3.7426 -11.9445 -0.1608 H 1 <0> 0.0576 52 H27 1.4649 -12.4968 0.6489 H 1 <0> 0.0539 53 H28 0.8937 -10.8903 0.1379 H 1 <0> 0.0553 54 H29 0.6430 -8.8572 5.0971 H 1 <0> 0.3844 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 2 40 20 46 1 41 21 22 1 42 21 47 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 52 1 51 24 53 1 52 25 26 2 53 25 27 1 54 28 54 1 @MOLECULE ZINC31476614 45 45 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal @ATOM 1 C1 0.2981 1.7090 1.0483 C.3 1 <0> 0.0972 2 C2 0.1869 0.2222 0.7049 C.3 1 <0> 0.0851 3 H1 0.7233 -0.0124 -0.2264 H 1 <0> 0.1107 4 C3 -1.2897 -0.1710 0.6111 C.3 1 <0> 0.1125 5 H2 -1.8383 0.1045 1.5238 H 1 <0> 0.0623 6 C4 -1.3931 -1.6726 0.3267 C.3 1 <0> 0.1035 7 H3 -1.0039 -1.9226 -0.6713 H 1 <0> 0.0899 8 C5 -0.6555 -2.4415 1.4272 C.3 1 <0> 0.0856 9 H4 -1.1572 -2.3331 2.4001 H 1 <0> 0.0760 10 C6 0.7966 -1.9606 1.4895 C.3 1 <0> 0.2068 11 H5 1.3797 -2.4418 2.2886 H 1 <0> 0.0991 12 O1 0.8206 -0.5514 1.7257 O.3 1 <0> -0.3834 13 O2 1.4470 -2.2471 0.2498 O.3 1 <0> -0.3221 14 C7 2.8466 -1.9585 0.2474 C.3 1 <0> 0.0263 15 H6 2.9733 -1.0457 0.8480 H 1 <0> 0.1130 16 C8 3.5973 -3.1069 0.8707 C.2 1 <0> 0.3252 17 O3 2.9960 -4.0728 1.2753 O.2 1 <0> -0.4393 18 C9 3.3237 -1.7589 -1.1925 C.3 1 <0> 0.1498 19 H7 4.3934 -1.5046 -1.2265 H 1 <0> 0.0948 20 C10 2.4749 -0.6786 -1.8659 C.3 1 <0> 0.1021 21 H8 2.4910 0.2582 -1.2896 H 1 <0> 0.0692 22 C11 2.9708 -0.4585 -3.2965 C.3 1 <0> 0.0891 23 H9 2.9547 -1.3953 -3.8728 H 1 <0> 0.0641 24 C12 2.1220 0.6219 -3.9699 C.3 1 <0> 0.0533 25 O4 2.5081 0.7456 -5.3402 O.3 1 <0> -0.6033 26 O5 4.3374 -0.0417 -3.2681 O.3 1 <0> -0.5961 27 O6 1.1083 -1.0953 -1.8943 O.3 1 <0> -0.5469 28 O7 3.1915 -2.9862 -1.9126 O.3 1 <0> -0.5769 29 O8 -0.6833 -3.8397 1.1337 O.3 1 <0> -0.5808 30 O9 -2.7678 -2.0625 0.3103 O.3 1 <0> -0.6022 31 O10 -1.9125 0.5606 -0.4467 O.3 1 <0> -0.5900 32 O11 1.6716 2.1026 1.0214 O.3 1 <0> -0.5972 33 H10 -0.2669 2.2987 0.3114 H 1 <0> 0.0677 34 H11 -0.1142 1.8852 2.0528 H 1 <0> 0.0473 35 H12 4.6931 -3.0653 0.9571 H 1 <0> 0.1017 36 H13 1.0596 0.3426 -3.9120 H 1 <0> 0.0498 37 H14 2.2770 1.5826 -3.4571 H 1 <0> 0.0523 38 H15 2.0052 1.4775 -5.9894 H 1 <0> 0.4162 39 H16 4.8688 0.1658 -4.2086 H 1 <0> 0.4189 40 H17 0.3439 -0.4440 -2.3433 H 1 <0> 0.3933 41 H18 3.4869 -3.0375 -2.9710 H 1 <0> 0.4057 42 H19 -0.2007 -4.5547 1.8163 H 1 <0> 0.4161 43 H20 -3.0398 -3.1112 0.1202 H 1 <0> 0.4211 44 H21 -2.9799 0.4096 -0.6657 H 1 <0> 0.4214 45 H22 1.9500 3.1432 1.2442 H 1 <0> 0.4111 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 18 1 24 16 17 2 25 16 35 1 26 18 19 1 27 18 20 1 28 18 28 1 29 20 21 1 30 20 22 1 31 20 27 1 32 22 23 1 33 22 24 1 34 22 26 1 35 24 25 1 36 24 36 1 37 24 37 1 38 25 38 1 39 26 39 1 40 27 40 1 41 28 41 1 42 29 42 1 43 30 43 1 44 31 44 1 45 32 45 1 @MOLECULE ZINC13540213 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7737 0.8633 -1.0092 C.3 1 <0> -0.1524 2 C2 -0.6594 -0.6456 -0.7832 C.3 1 <0> -0.1279 3 C3 0.2228 -0.9130 0.4379 C.3 1 <0> -0.1186 4 C4 0.3371 -2.4219 0.6639 C.3 1 <0> -0.1155 5 C5 1.2193 -2.6894 1.8850 C.3 1 <0> -0.1635 6 C6 1.3319 -4.1756 2.1075 C.2 1 <0> 0.3756 7 O1 0.7623 -4.9454 1.3625 O.2 1 <0> -0.4487 8 C7 2.1277 -4.6900 3.2216 C.2 1 <0> -0.2355 9 C8 2.2274 -6.0062 3.4187 C.2 1 <0> -0.0527 10 C9 3.0474 -6.5362 4.5667 C.3 1 <0> -0.0582 11 H1 3.4745 -5.7101 5.1351 H 1 <0> 0.1040 12 C10 2.1711 -7.4159 5.4843 C.3 1 <0> 0.1135 13 H2 1.1173 -7.1648 5.3632 H 1 <0> 0.0802 14 C11 2.4483 -8.8562 4.9862 C.3 1 <0> -0.2202 15 C12 3.9365 -8.8225 4.6551 C.2 1 <0> 0.3847 16 O2 4.7526 -9.6929 4.8410 O.2 1 <0> -0.4271 17 C13 4.1669 -7.4517 4.0399 C.3 1 <0> -0.1332 18 H3 5.1393 -7.0642 4.3440 H 1 <0> 0.1029 19 C14 4.0936 -7.5432 2.5144 C.3 1 <0> -0.0847 20 C15 5.2652 -8.3406 2.0020 C.2 1 <0> -0.1868 21 C16 5.0654 -9.3562 1.1991 C.2 1 <0> -0.1271 22 C17 3.6896 -9.6175 0.6426 C.3 1 <0> -0.1069 23 C18 3.7644 -9.7037 -0.8831 C.3 1 <0> -0.0852 24 C19 2.3675 -9.9689 -1.4481 C.3 1 <0> -0.1837 25 C20 2.4413 -10.0539 -2.9509 C.2 1 <0> 0.4884 26 O3 3.5119 -9.9151 -3.5175 O.co2 1 <0> -0.6997 27 O4 1.4304 -10.2613 -3.6001 O.co2 1 <0> -0.7088 28 O5 2.5674 -7.2683 6.8493 O.3 1 <0> -0.5590 29 H4 0.2185 1.2814 -1.1792 H 1 <0> 0.0528 30 H5 -1.4022 1.0538 -1.8791 H 1 <0> 0.0530 31 H6 -1.2188 1.3296 -0.1302 H 1 <0> 0.0517 32 H7 -1.6516 -1.0637 -0.6132 H 1 <0> 0.0616 33 H8 -0.2144 -1.1119 -1.6621 H 1 <0> 0.0636 34 H9 1.2150 -0.4950 0.2679 H 1 <0> 0.0616 35 H10 -0.2223 -0.4467 1.3169 H 1 <0> 0.0602 36 H11 -0.6551 -2.8400 0.8339 H 1 <0> 0.0677 37 H12 0.7821 -2.8883 -0.2151 H 1 <0> 0.0705 38 H13 2.2115 -2.2713 1.7150 H 1 <0> 0.0972 39 H14 0.7742 -2.2231 2.7639 H 1 <0> 0.0957 40 H15 2.6347 -4.0048 3.8848 H 1 <0> 0.1319 41 H16 1.7204 -6.6915 2.7556 H 1 <0> 0.1336 42 H17 2.2447 -9.5823 5.7732 H 1 <0> 0.0956 43 H18 1.8599 -9.0761 4.0954 H 1 <0> 0.1184 44 H19 3.1649 -8.0346 2.2241 H 1 <0> 0.0855 45 H20 4.1225 -6.5403 2.0884 H 1 <0> 0.0837 46 H21 6.2696 -8.0747 2.2968 H 1 <0> 0.1079 47 H22 5.8868 -10.0062 0.9360 H 1 <0> 0.1094 48 H23 3.3089 -10.5578 1.0414 H 1 <0> 0.0640 49 H24 3.0217 -8.8048 0.9283 H 1 <0> 0.0679 50 H25 4.1451 -8.7634 -1.2819 H 1 <0> 0.0594 51 H26 4.4323 -10.5164 -1.1688 H 1 <0> 0.0592 52 H27 1.9869 -10.9092 -1.0493 H 1 <0> 0.0544 53 H28 1.6997 -9.1562 -1.1625 H 1 <0> 0.0554 54 H29 2.0490 -7.7995 7.4690 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 2 40 20 46 1 41 21 22 1 42 21 47 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 52 1 51 24 53 1 52 25 26 2 53 25 27 1 54 28 54 1 @MOLECULE ZINC13521362 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1521 0.9496 0.1889 C.3 1 <0> -0.1501 2 C2 -0.9225 -0.5603 0.0960 C.3 1 <0> -0.0921 3 H1 -1.8819 -1.0683 -0.0019 H 1 <0> 0.0678 4 C3 -0.0544 -0.8699 -1.1252 C.3 1 <0> -0.1150 5 C4 -0.8149 -0.4970 -2.3993 C.3 1 <0> -0.1221 6 C5 0.0532 -0.8067 -3.6205 C.3 1 <0> -0.1149 7 C6 -0.7073 -0.4337 -4.8947 C.3 1 <0> -0.0919 8 H2 -1.6704 -0.9440 -4.9054 H 1 <0> 0.0683 9 C7 -0.9313 1.0794 -4.9305 C.3 1 <0> -0.1504 10 C8 0.1081 -0.8577 -6.1179 C.3 1 <0> -0.1153 11 C9 -0.7052 -0.5989 -7.3877 C.3 1 <0> -0.1154 12 C10 0.1102 -1.0228 -8.6109 C.3 1 <0> -0.0922 13 C11 -0.6909 -0.7679 -9.8616 C.2 1 <0> -0.1122 14 C12 -1.4210 -1.7251 -10.3783 C.2 1 <0> -0.1674 15 C13 -1.5678 -3.0368 -9.6512 C.3 1 <0> 0.1014 16 O1 -2.9381 -3.4416 -9.6709 O.3 1 <0> -0.5707 17 C14 -0.6522 0.5881 -10.5180 C.3 1 <0> -0.1187 18 C15 -0.2144 -1.0473 1.3619 C.3 1 <0> -0.1152 19 C16 -1.1345 -0.8513 2.5684 C.3 1 <0> -0.1225 20 C17 -0.4264 -1.3383 3.8343 C.3 1 <0> -0.1155 21 C18 -1.3465 -1.1423 5.0408 C.3 1 <0> -0.0984 22 C19 -2.5772 -2.0395 4.8948 C.3 1 <0> -0.1497 23 C20 -0.5947 -1.5122 6.3210 C.3 1 <0> -0.1490 24 H3 -0.1927 1.4576 0.2869 H 1 <0> 0.0526 25 H4 -1.6565 1.2965 -0.7128 H 1 <0> 0.0548 26 H5 -1.7705 1.1702 1.0590 H 1 <0> 0.0549 27 H6 0.8685 -0.2925 -1.0707 H 1 <0> 0.0602 28 H7 0.1830 -1.9337 -1.1419 H 1 <0> 0.0595 29 H8 -1.7378 -1.0744 -2.4538 H 1 <0> 0.0590 30 H9 -1.0523 0.5667 -2.3826 H 1 <0> 0.0667 31 H10 0.9761 -0.2293 -3.5661 H 1 <0> 0.0605 32 H11 0.2906 -1.8704 -3.6373 H 1 <0> 0.0595 33 H12 0.0318 1.5896 -4.9197 H 1 <0> 0.0530 34 H13 -1.4731 1.3450 -5.8382 H 1 <0> 0.0551 35 H14 -1.5122 1.3814 -4.0591 H 1 <0> 0.0553 36 H15 1.0330 -0.2822 -6.1552 H 1 <0> 0.0622 37 H16 0.3436 -1.9196 -6.0474 H 1 <0> 0.0601 38 H17 -1.6301 -1.1744 -7.3503 H 1 <0> 0.0628 39 H18 -0.9407 0.4631 -7.4582 H 1 <0> 0.0669 40 H19 1.0351 -0.4473 -8.6483 H 1 <0> 0.0720 41 H20 0.3456 -2.0847 -8.5404 H 1 <0> 0.0694 42 H21 -1.9176 -1.5741 -11.3254 H 1 <0> 0.1142 43 H22 -0.9579 -3.7949 -10.1426 H 1 <0> 0.0502 44 H23 -1.2386 -2.9188 -8.6188 H 1 <0> 0.0576 45 H24 -3.1071 -4.2801 -9.2199 H 1 <0> 0.3804 46 H25 0.1559 0.6150 -11.2490 H 1 <0> 0.0676 47 H26 -1.6017 0.7766 -11.0189 H 1 <0> 0.0642 48 H27 -0.4827 1.3536 -9.7607 H 1 <0> 0.0664 49 H28 0.0286 -2.1048 1.2582 H 1 <0> 0.0597 50 H29 0.7026 -0.4764 1.5077 H 1 <0> 0.0602 51 H30 -1.3775 0.2062 2.6721 H 1 <0> 0.0629 52 H31 -2.0515 -1.4222 2.4226 H 1 <0> 0.0628 53 H32 -0.1835 -2.3958 3.7306 H 1 <0> 0.0604 54 H33 0.4906 -0.7674 3.9801 H 1 <0> 0.0601 55 H34 -1.6609 -0.0999 5.0925 H 1 <0> 0.0678 56 H35 -3.2327 -1.8999 5.7544 H 1 <0> 0.0523 57 H36 -3.1129 -1.7760 3.9828 H 1 <0> 0.0563 58 H37 -2.2628 -3.0819 4.8432 H 1 <0> 0.0533 59 H38 0.2821 -0.8730 6.4250 H 1 <0> 0.0533 60 H39 -1.2502 -1.3726 7.1806 H 1 <0> 0.0536 61 H40 -0.2803 -2.5546 6.2694 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 33 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 38 1 28 11 39 1 29 12 13 1 30 12 40 1 31 12 41 1 32 13 14 2 33 13 17 1 34 14 15 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 45 1 40 17 46 1 41 17 47 1 42 17 48 1 43 18 19 1 44 18 49 1 45 18 50 1 46 19 20 1 47 19 51 1 48 19 52 1 49 20 21 1 50 20 53 1 51 20 54 1 52 21 22 1 53 21 23 1 54 21 55 1 55 22 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 23 61 1 @MOLECULE ZINC19850119 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3242 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2138 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5244 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6507 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5023 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6121 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4984 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8242 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2900 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1162 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> 0.0391 12 H2 4.0926 0.8265 1.6864 H 1 <0> 0.0889 13 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0516 14 H3 6.2864 0.7214 0.9741 H 1 <0> 0.0927 15 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0887 16 H4 5.9566 3.0441 -0.9339 H 1 <0> 0.0997 17 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3202 18 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1427 19 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7611 20 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2909 21 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1054 22 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1160 23 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0977 24 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.3461 25 O7 9.9053 1.5317 -6.4420 O.2 1 <0> -1.1164 26 O8 8.0559 0.2365 -7.5679 O.3 1 <0> -1.1405 27 O9 8.0069 2.8117 -7.6231 O.3 1 <0> -1.1052 28 P3 8.6700 3.5505 -8.8906 P.3 1 <0> 2.2218 29 O10 10.2287 3.5599 -8.7329 O.2 1 <0> -1.1975 30 O11 8.2824 2.7863 -10.2022 O.3 1 <0> -1.2119 31 O12 8.1443 5.0242 -8.9701 O.3 1 <0> -1.2136 32 O13 6.6574 2.7129 1.4379 O.3 1 <0> -0.5332 33 O14 4.2346 2.8294 2.2223 O.3 1 <0> -0.5476 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1511 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1741 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4092 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4090 38 H9 7.8006 1.3032 -1.0742 H 1 <0> 0.0736 39 H10 6.5461 0.0768 -1.3746 H 1 <0> 0.0607 40 H11 6.6942 2.6209 2.3999 H 1 <0> 0.3676 41 H12 4.7143 2.6866 3.0497 H 1 <0> 0.3771 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 32 40 1 42 33 41 1 @MOLECULE ZINC00403074 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4110 4.3881 0.0110 C.3 1 <0> 0.0640 2 N1 0.5992 3.1686 0.0125 N.pl3 1 <0> -0.4584 3 C2 -0.7496 3.1039 0.0246 C.2 1 <0> 0.2108 4 N2 -1.1084 1.8492 0.0167 N.2 1 <0> -0.4887 5 C3 -0.0126 1.0758 0.0080 C.2 1 <0> 0.0076 6 C4 1.0662 1.8819 0.0020 C.2 1 <0> -0.0681 7 C5 2.5100 1.4504 -0.0138 C.3 1 <0> -0.0624 8 C6 2.9489 1.1907 -1.4563 C.3 1 <0> -0.0021 9 H1 1.6029 4.6955 -1.0170 H 1 <0> 0.0815 10 H2 0.8763 5.1812 0.5336 H 1 <0> 0.0983 11 H3 2.3578 4.1949 0.5152 H 1 <0> 0.0841 12 H4 -1.4204 3.9503 0.0348 H 1 <0> 0.2139 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1733 14 H6 3.1289 2.2367 0.4184 H 1 <0> 0.0919 15 H7 2.6226 0.5370 0.5703 H 1 <0> 0.1097 16 H8 2.3300 0.4045 -1.8885 H 1 <0> 0.1386 17 H9 2.8363 2.1041 -2.0404 H 1 <0> 0.1316 18 H10 4.6704 0.5924 -2.4139 H 1 <0> 0.4427 19 H11 4.9432 1.4541 -1.0179 H 1 <0> 0.4365 20 N3 4.3547 0.7487 -1.4582 N.4 1 <0> -0.6467 21 H12 4.4332 -0.1292 -0.9316 H 1 <0> 0.4416 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 12 1 9 4 5 1 10 5 6 2 11 5 13 1 12 6 7 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 20 1 19 18 20 1 20 19 20 1 21 20 21 1 @MOLECULE ZINC03861087 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1501 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0921 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0677 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1151 5 C4 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1221 6 C5 0.6269 -0.5903 -3.7519 C.3 1 <0> -0.1150 7 C6 -0.1806 -0.1896 -4.9882 C.3 1 <0> -0.0917 8 H2 -1.2000 -0.5636 -4.8932 H 1 <0> 0.0682 9 C7 -0.2060 1.3355 -5.1085 C.3 1 <0> -0.1508 10 C8 0.4684 -0.7890 -6.2374 C.3 1 <0> -0.1153 11 C9 -0.4059 -0.4938 -7.4578 C.3 1 <0> -0.1140 12 C10 0.2430 -1.0931 -8.7070 C.3 1 <0> -0.0843 13 C11 -0.6181 -0.8024 -9.9091 C.2 1 <0> -0.1124 14 C12 -0.3645 0.2410 -10.6595 C.2 1 <0> -0.1661 15 C13 -1.2257 0.5318 -11.8616 C.3 1 <0> 0.1004 16 O1 -1.5479 1.9237 -11.8912 O.3 1 <0> -0.5713 17 C14 -1.7710 -1.7119 -10.2478 C.3 1 <0> -0.1261 18 C15 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1152 19 C16 -0.0416 -0.1236 2.4973 C.3 1 <0> -0.1225 20 C17 0.6984 -0.6305 3.7368 C.3 1 <0> -0.1155 21 C18 -0.0853 -0.2432 4.9925 C.3 1 <0> -0.0984 22 C19 -1.4310 -0.9712 4.9986 C.3 1 <0> -0.1496 23 C20 0.7145 -0.6394 6.2352 C.3 1 <0> -0.1490 24 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0527 25 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0549 26 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0549 27 H6 1.7103 -0.0491 -1.3098 H 1 <0> 0.0602 28 H7 0.8116 -1.5829 -1.2198 H 1 <0> 0.0595 29 H8 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0589 30 H9 -0.1826 0.9885 -2.5300 H 1 <0> 0.0666 31 H10 1.6190 -0.1418 -3.8049 H 1 <0> 0.0605 32 H11 0.7203 -1.6756 -3.7149 H 1 <0> 0.0597 33 H12 0.8134 1.7095 -5.2034 H 1 <0> 0.0530 34 H13 -0.7813 1.6209 -5.9892 H 1 <0> 0.0555 35 H14 -0.6683 1.7625 -4.2185 H 1 <0> 0.0551 36 H15 1.4546 -0.3479 -6.3817 H 1 <0> 0.0616 37 H16 0.5673 -1.8674 -6.1136 H 1 <0> 0.0612 38 H17 -1.3922 -0.9349 -7.3135 H 1 <0> 0.0617 39 H18 -0.5048 0.5847 -7.5816 H 1 <0> 0.0662 40 H19 1.2292 -0.6520 -8.8513 H 1 <0> 0.0686 41 H20 0.3419 -2.1715 -8.5832 H 1 <0> 0.0696 42 H21 0.4617 0.8928 -10.4168 H 1 <0> 0.1144 43 H22 -0.6846 0.2647 -12.7693 H 1 <0> 0.0525 44 H23 -2.1438 -0.0525 -11.8007 H 1 <0> 0.0560 45 H24 -2.1016 2.1833 -12.6403 H 1 <0> 0.3803 46 H25 -2.6717 -1.3595 -9.7451 H 1 <0> 0.0697 47 H26 -1.9318 -1.7086 -11.3259 H 1 <0> 0.0653 48 H27 -1.5435 -2.7254 -9.9175 H 1 <0> 0.0655 49 H28 0.8346 -1.5958 1.1912 H 1 <0> 0.0598 50 H29 1.7350 -0.0630 1.2804 H 1 <0> 0.0602 51 H30 -0.1341 0.9613 2.5476 H 1 <0> 0.0629 52 H31 -1.0345 -0.5716 2.4584 H 1 <0> 0.0627 53 H32 0.7909 -1.7154 3.6864 H 1 <0> 0.0604 54 H33 1.6914 -0.1825 3.7756 H 1 <0> 0.0601 55 H34 -0.2546 0.8335 4.9974 H 1 <0> 0.0678 56 H35 -1.9892 -0.6953 5.8932 H 1 <0> 0.0522 57 H36 -2.0007 -0.6890 4.1133 H 1 <0> 0.0563 58 H37 -1.2616 -2.0479 4.9937 H 1 <0> 0.0533 59 H38 1.6732 -0.1207 6.2308 H 1 <0> 0.0533 60 H39 0.1562 -0.3635 7.1298 H 1 <0> 0.0536 61 H40 0.8839 -1.7161 6.2303 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 33 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 38 1 28 11 39 1 29 12 13 1 30 12 40 1 31 12 41 1 32 13 14 2 33 13 17 1 34 14 15 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 45 1 40 17 46 1 41 17 47 1 42 17 48 1 43 18 19 1 44 18 49 1 45 18 50 1 46 19 20 1 47 19 51 1 48 19 52 1 49 20 21 1 50 20 53 1 51 20 54 1 52 21 22 1 53 21 23 1 54 21 55 1 55 22 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 23 61 1 @MOLECULE ZINC06092209 31 33 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0168 1.3887 0.0097 C.ar 1 <0> -0.1017 2 C2 1.1691 2.0958 0.0022 C.ar 1 <0> -0.1222 3 C3 2.3804 1.4223 -0.0134 C.ar 1 <0> 0.1001 4 C4 2.4051 0.0299 -0.0216 C.ar 1 <0> 0.0893 5 C5 1.2194 -0.6824 -0.0136 C.ar 1 <0> -0.1076 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0573 7 C7 -1.2724 -0.7646 0.0105 C.2 1 <0> -0.2623 8 C8 -1.6127 -1.5422 -1.0569 C.2 1 <0> 0.2022 9 O1 -2.7523 -2.2403 -1.0829 O.3 1 <0> -0.1869 10 C9 -3.6221 -2.2100 -0.0525 C.2 1 <0> 0.1854 11 C10 -4.7935 -2.9394 -0.0996 C.2 1 <0> -0.2538 12 C11 -5.6849 -2.8971 0.9782 C.2 1 <0> 0.3711 13 O2 -6.8157 -3.6026 0.9304 O.2 1 <0> -0.5781 14 C12 -5.3967 -2.1170 2.1105 C.2 1 <0> -0.3224 15 C13 -4.2429 -1.3912 2.1707 C.2 1 <0> 0.2428 16 C14 -3.3358 -1.4254 1.0894 C.2 1 <0> -0.2366 17 C15 -2.1357 -0.6905 1.1278 C.2 1 <0> 0.3296 18 O3 -1.8203 0.0675 2.1992 O.3 1 <0> -0.4055 19 O4 -3.9685 -0.6388 3.2656 O.3 1 <0> -0.4565 20 O5 3.5945 -0.6292 -0.0378 O.3 1 <0> -0.4837 21 O6 3.5464 2.1222 -0.0213 O.3 1 <0> -0.4851 22 H1 -0.9594 1.9157 0.0260 H 1 <0> 0.1379 23 H2 1.1528 3.1757 0.0081 H 1 <0> 0.1440 24 H3 1.2370 -1.7622 -0.0203 H 1 <0> 0.1412 25 H4 -0.9442 -1.5950 -1.9035 H 1 <0> 0.2196 26 H5 -5.0215 -3.5413 -0.9669 H 1 <0> 0.1481 27 H6 -6.0917 -2.0915 2.9368 H 1 <0> 0.1411 28 H7 -0.9759 0.5317 2.1177 H 1 <0> 0.4096 29 H8 -4.6489 -0.6798 3.9516 H 1 <0> 0.4095 30 H9 3.9478 -0.8249 0.8409 H 1 <0> 0.3936 31 H10 3.8923 2.3199 0.8598 H 1 <0> 0.3946 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 10 1 18 10 16 1 19 10 11 2 20 11 12 1 21 11 26 1 22 12 13 2 23 12 14 1 24 14 15 2 25 14 27 1 26 15 16 1 27 15 19 1 28 16 17 2 29 17 18 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC27638934 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6754 2.8687 -0.6914 C.3 1 <0> -0.1513 2 C2 -2.3380 1.3791 -0.7827 C.3 1 <0> -0.1137 3 C3 -1.0931 1.0858 0.0569 C.3 1 <0> -0.0104 4 H1 -0.9414 1.7337 0.9203 H 1 <0> 0.1232 5 C4 -0.6353 -0.3698 0.1688 C.3 1 <0> -0.0032 6 H2 -0.1789 -0.6881 1.1061 H 1 <0> 0.1246 7 O1 0.0663 0.5961 -0.6198 O.3 1 <0> -0.3547 8 C5 -1.4544 -1.4332 -0.5654 C.3 1 <0> -0.0875 9 C6 -0.9167 -2.8008 -0.2314 C.2 1 <0> -0.1650 10 C7 -1.7261 -3.7347 0.2029 C.2 1 <0> -0.1388 11 C8 -3.2140 -3.4957 0.2168 C.3 1 <0> -0.0843 12 C9 -3.9092 -4.6137 -0.5165 C.2 1 <0> -0.1612 13 C10 -4.8932 -5.2609 0.0572 C.2 1 <0> -0.1420 14 C11 -5.4365 -4.7871 1.3805 C.3 1 <0> -0.0830 15 C12 -6.9285 -4.6037 1.2743 C.2 1 <0> -0.1647 16 C13 -7.7232 -5.1861 2.1377 C.2 1 <0> -0.1386 17 C14 -7.1447 -5.8957 3.3347 C.3 1 <0> -0.0835 18 C15 -7.7958 -5.3754 4.5903 C.2 1 <0> -0.1715 19 C16 -8.3452 -6.2100 5.4374 C.2 1 <0> -0.1326 20 C17 -8.1876 -7.6958 5.2409 C.3 1 <0> -0.0892 21 C18 -7.6754 -8.3193 6.5137 C.2 1 <0> -0.1773 22 C19 -8.3482 -9.2866 7.0862 C.2 1 <0> -0.1372 23 C20 -9.7183 -9.6549 6.5779 C.3 1 <0> -0.0823 24 C21 -9.7156 -11.1133 6.1154 C.3 1 <0> -0.1782 25 C22 -11.0857 -11.4816 5.6071 C.2 1 <0> 0.4879 26 O2 -11.9812 -10.6543 5.6141 O.co2 1 <0> -0.6992 27 O3 -11.2985 -12.6069 5.1888 O.co2 1 <0> -0.7080 28 H3 -1.8371 3.4549 -1.0676 H 1 <0> 0.0558 29 H4 -3.5624 3.0776 -1.2895 H 1 <0> 0.0606 30 H5 -2.8673 3.1347 0.3481 H 1 <0> 0.0583 31 H6 -3.1764 0.7929 -0.4064 H 1 <0> 0.0815 32 H7 -2.1461 1.1131 -1.8222 H 1 <0> 0.0735 33 H8 -2.4972 -1.3670 -0.2551 H 1 <0> 0.0954 34 H9 -1.3841 -1.2678 -1.6405 H 1 <0> 0.0808 35 H10 0.1360 -3.0109 -0.3501 H 1 <0> 0.1115 36 H11 -1.3272 -4.6760 0.5511 H 1 <0> 0.1127 37 H12 -3.5670 -3.4624 1.2475 H 1 <0> 0.0869 38 H13 -3.4342 -2.5474 -0.2735 H 1 <0> 0.0813 39 H14 -3.5963 -4.8814 -1.5149 H 1 <0> 0.1088 40 H15 -5.3150 -6.1341 -0.4183 H 1 <0> 0.1111 41 H16 -5.2152 -5.5268 2.1500 H 1 <0> 0.0856 42 H17 -4.9717 -3.8374 1.6451 H 1 <0> 0.0809 43 H18 -7.3427 -3.9922 0.4864 H 1 <0> 0.1077 44 H19 -8.7929 -5.1578 1.9917 H 1 <0> 0.1111 45 H20 -7.3291 -6.9664 3.2467 H 1 <0> 0.0872 46 H21 -6.0708 -5.7146 3.3805 H 1 <0> 0.0794 47 H22 -7.8095 -4.3144 4.7916 H 1 <0> 0.1054 48 H23 -8.9110 -5.8333 6.2766 H 1 <0> 0.1089 49 H24 -9.1529 -8.1329 4.9851 H 1 <0> 0.0964 50 H25 -7.4790 -7.8825 4.4341 H 1 <0> 0.0799 51 H26 -6.7536 -7.9687 6.9539 H 1 <0> 0.1010 52 H27 -7.9211 -9.8201 7.9225 H 1 <0> 0.1027 53 H28 -10.4485 -9.5286 7.3773 H 1 <0> 0.0698 54 H29 -9.9810 -9.0086 5.7404 H 1 <0> 0.0765 55 H30 -8.9854 -11.2396 5.3160 H 1 <0> 0.0555 56 H31 -9.4530 -11.7596 6.9529 H 1 <0> 0.0553 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 33 1 16 8 34 1 17 9 10 2 18 9 35 1 19 10 11 1 20 10 36 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 2 25 12 39 1 26 13 14 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 2 32 15 43 1 33 16 17 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 47 1 40 19 20 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 22 2 46 21 51 1 47 22 23 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 @MOLECULE ZINC03861088 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1500 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0921 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0678 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1151 5 C4 -0.0416 -0.1236 2.4973 C.3 1 <0> -0.1220 6 C5 0.6984 -0.6305 3.7368 C.3 1 <0> -0.1150 7 C6 -0.0853 -0.2432 4.9925 C.3 1 <0> -0.0916 8 H2 -0.2546 0.8335 4.9974 H 1 <0> 0.0682 9 C7 -1.4310 -0.9712 4.9986 C.3 1 <0> -0.1509 10 C8 0.7145 -0.6394 6.2352 C.3 1 <0> -0.1153 11 C9 -0.0094 -0.1414 7.4877 C.3 1 <0> -0.1139 12 C10 0.7904 -0.5375 8.7304 C.3 1 <0> -0.0843 13 C11 0.0774 -0.0470 9.9642 C.2 1 <0> -0.1124 14 C12 -0.7322 -0.8460 10.6140 C.2 1 <0> -0.1661 15 C13 -1.4452 -0.3555 11.8478 C.3 1 <0> 0.1005 16 O1 -2.8170 -0.7522 11.7944 O.3 1 <0> -0.5713 17 C14 0.2956 1.3626 10.4503 C.3 1 <0> -0.1261 18 C15 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1152 19 C16 -0.0892 -0.0968 -2.4931 C.3 1 <0> -0.1227 20 C17 0.6269 -0.5903 -3.7519 C.3 1 <0> -0.1155 21 C18 -0.1806 -0.1896 -4.9882 C.3 1 <0> -0.0985 22 C19 -0.2060 1.3355 -5.1085 C.3 1 <0> -0.1495 23 C20 0.4684 -0.7890 -6.2374 C.3 1 <0> -0.1490 24 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0526 25 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0546 26 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0550 27 H6 0.8346 -1.5958 1.1912 H 1 <0> 0.0597 28 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.0600 29 H8 -0.1341 0.9613 2.5476 H 1 <0> 0.0627 30 H9 -1.0345 -0.5716 2.4584 H 1 <0> 0.0628 31 H10 0.7909 -1.7154 3.6864 H 1 <0> 0.0603 32 H11 1.6914 -0.1825 3.7756 H 1 <0> 0.0599 33 H12 -1.2616 -2.0479 4.9937 H 1 <0> 0.0529 34 H13 -1.9892 -0.6953 5.8932 H 1 <0> 0.0554 35 H14 -2.0007 -0.6890 4.1133 H 1 <0> 0.0553 36 H15 0.8076 -1.7246 6.2766 H 1 <0> 0.0616 37 H16 1.7069 -0.1911 6.1867 H 1 <0> 0.0612 38 H17 -0.1025 0.9439 7.4463 H 1 <0> 0.0617 39 H18 -1.0018 -0.5896 7.5362 H 1 <0> 0.0662 40 H19 0.8835 -1.6227 8.7719 H 1 <0> 0.0686 41 H20 1.7828 -0.0893 8.6820 H 1 <0> 0.0696 42 H21 -0.8886 -1.8563 10.2657 H 1 <0> 0.1144 43 H22 -0.9768 -0.7854 12.7332 H 1 <0> 0.0525 44 H23 -1.3829 0.7316 11.8953 H 1 <0> 0.0560 45 H24 -3.3381 -0.4697 12.5585 H 1 <0> 0.3803 46 H25 -0.4359 2.0243 9.9863 H 1 <0> 0.0697 47 H26 0.1796 1.3954 11.5336 H 1 <0> 0.0653 48 H27 1.3009 1.6877 10.1825 H 1 <0> 0.0655 49 H28 1.7103 -0.0491 -1.3098 H 1 <0> 0.0603 50 H29 0.8116 -1.5829 -1.2198 H 1 <0> 0.0597 51 H30 -1.0813 -0.5452 -2.4401 H 1 <0> 0.0591 52 H31 -0.1826 0.9885 -2.5300 H 1 <0> 0.0665 53 H32 1.6190 -0.1418 -3.8049 H 1 <0> 0.0605 54 H33 0.7203 -1.6756 -3.7149 H 1 <0> 0.0599 55 H34 -1.2000 -0.5636 -4.8932 H 1 <0> 0.0679 56 H35 -0.7813 1.6209 -5.9892 H 1 <0> 0.0523 57 H36 -0.6683 1.7625 -4.2185 H 1 <0> 0.0561 58 H37 0.8134 1.7095 -5.2034 H 1 <0> 0.0533 59 H38 0.4865 -1.8754 -6.1517 H 1 <0> 0.0534 60 H39 -0.1069 -0.5035 -7.1181 H 1 <0> 0.0536 61 H40 1.4878 -0.4149 -6.3323 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 33 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 38 1 28 11 39 1 29 12 13 1 30 12 40 1 31 12 41 1 32 13 14 2 33 13 17 1 34 14 15 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 45 1 40 17 46 1 41 17 47 1 42 17 48 1 43 18 19 1 44 18 49 1 45 18 50 1 46 19 20 1 47 19 51 1 48 19 52 1 49 20 21 1 50 20 53 1 51 20 54 1 52 21 22 1 53 21 23 1 54 21 55 1 55 22 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 23 61 1 @MOLECULE ZINC12153803 17 16 0 0 0 SMALL USER_CHARGES (Z)-hex-3-enal @ATOM 1 C1 -2.9593 5.6363 -0.3997 C.3 1 <0> -0.1486 2 C2 -1.7549 4.6928 -0.4106 C.3 1 <0> -0.1112 3 C3 -1.5099 4.1749 0.9832 C.2 1 <0> -0.1407 4 C4 -1.4361 2.8849 1.1991 C.2 1 <0> -0.1657 5 C5 -1.4256 1.9258 0.0368 C.3 1 <0> -0.1610 6 C6 -0.2459 0.9966 0.1629 C.2 1 <0> 0.3499 7 O1 -0.4153 -0.1990 0.1538 O.2 1 <0> -0.4611 8 H1 -3.8404 5.0968 -0.0525 H 1 <0> 0.0554 9 H2 -2.7590 6.4735 0.2690 H 1 <0> 0.0562 10 H3 -3.1365 6.0109 -1.4079 H 1 <0> 0.0579 11 H4 -0.8738 5.2324 -0.7579 H 1 <0> 0.0736 12 H5 -1.9553 3.8556 -1.0793 H 1 <0> 0.0736 13 H6 -1.3951 4.8672 1.8041 H 1 <0> 0.1160 14 H7 -1.3829 2.5088 2.2101 H 1 <0> 0.1155 15 H8 -1.3555 2.4393 -0.8184 H 1 <0> 0.0987 16 H9 -2.3477 1.3445 0.0370 H 1 <0> 0.0929 17 H10 0.7515 1.3999 0.2570 H 1 <0> 0.0984 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 13 1 10 4 5 1 11 4 14 1 12 5 6 1 13 5 15 1 14 5 16 1 15 6 7 2 16 6 17 1 @MOLECULE ZINC00164557 16 16 0 0 0 SMALL USER_CHARGES (3-chlorophenyl)methanol @ATOM 1 C1 1.1746 1.7831 0.0004 C.ar 1 <0> -0.1092 2 C2 1.1560 3.1656 0.0081 C.ar 1 <0> -0.0955 3 C3 -0.0498 3.8410 0.0228 C.ar 1 <0> -0.0825 4 C4 -1.2380 3.1346 0.0299 C.ar 1 <0> -0.0911 5 C5 -1.2201 1.7515 0.0174 C.ar 1 <0> -0.0378 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1048 7 Cl1 -2.7119 0.8636 0.0190 Cl 1 <0> -0.0667 8 C7 -0.0692 5.3479 0.0306 C.3 1 <0> 0.1161 9 O1 -0.0880 5.8310 -1.3141 O.3 1 <0> -0.5671 10 H1 2.1171 1.2559 -0.0118 H 1 <0> 0.1357 11 H2 2.0841 3.7180 0.0022 H 1 <0> 0.1306 12 H3 -2.1802 3.6625 0.0414 H 1 <0> 0.1343 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1357 14 H5 -0.9589 5.6971 0.5546 H 1 <0> 0.0584 15 H6 0.8208 5.7201 0.5380 H 1 <0> 0.0597 16 H7 -0.1011 6.7953 -1.3854 H 1 <0> 0.3841 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 8 9 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE ZINC04654260 54 57 0 0 0 SMALL USER_CHARGES 2-[4-(amino-oxo-BLAHyl)benzoyl]aminopentanedioic acid @ATOM 1 C1 5.4105 4.2719 -1.5670 C.ar 1 <0> -0.0556 2 C2 4.3942 3.6391 -0.8885 C.ar 1 <0> -0.1594 3 C3 3.9178 4.1694 0.3072 C.ar 1 <0> 0.0846 4 C4 4.4634 5.3443 0.8174 C.ar 1 <0> -0.0926 5 C5 5.4834 5.9789 0.1463 C.ar 1 <0> -0.0785 6 C6 5.9643 5.4487 -1.0545 C.ar 1 <0> -0.1068 7 C7 7.0537 6.1299 -1.7795 C.2 1 <0> 0.5521 8 O1 7.4707 5.6678 -2.8240 O.2 1 <0> -0.5512 9 N1 7.5866 7.2643 -1.2841 N.am 1 <0> -0.6814 10 C8 8.6683 7.9407 -2.0041 C.3 1 <0> 0.0995 11 H1 8.5141 7.8318 -3.0776 H 1 <0> 0.0864 12 C9 8.6738 9.4263 -1.6378 C.3 1 <0> -0.0865 13 C10 7.3840 10.0797 -2.1383 C.3 1 <0> -0.1531 14 C11 7.3894 11.5429 -1.7776 C.2 1 <0> 0.4615 15 O2 8.3286 12.0147 -1.1814 O.co2 1 <0> -0.6386 16 C12 9.9891 7.3242 -1.6212 C.2 1 <0> 0.4648 17 O3 10.0232 6.4131 -0.8282 O.co2 1 <0> -0.6391 18 N2 2.8910 3.5274 0.9906 N.pl3 1 <0> -0.4811 19 C13 1.6756 3.4105 0.1398 C.3 1 <0> 0.0572 20 C14 1.4445 1.9042 0.0001 C.3 1 <0> 0.0180 21 H2 1.9585 1.5039 -0.8737 H 1 <0> 0.0644 22 C15 -0.0186 1.4753 0.0113 C.3 1 <0> 0.1449 23 N3 0.0018 -0.0041 0.0025 N.pl3 1 <0> -0.7084 24 C16 1.0236 -0.6791 0.6463 C.2 1 <0> 0.4400 25 C17 2.0598 -0.0061 1.2455 C.2 1 <0> -0.1788 26 C18 3.1066 -0.7501 1.8268 C.2 1 <0> 0.5411 27 O4 4.0548 -0.1754 2.3436 O.2 1 <0> -0.5373 28 N4 3.0589 -2.0912 1.8116 N.am 1 <0> -0.6338 29 C19 2.0495 -2.7263 1.2558 C.2 1 <0> 0.6351 30 N5 1.0246 -2.0502 0.6717 N.2 1 <0> -0.6084 31 H3 3.8013 -2.6154 2.2287 H 1 <0> 0.4189 32 N6 2.0308 -4.0975 1.2659 N.pl3 1 <0> -0.8237 33 N7 2.0431 1.3782 1.2587 N.pl3 1 <0> -0.4537 34 C20 3.2863 2.1404 1.3687 C.3 1 <0> 0.2395 35 H4 5.7797 3.8600 -2.4946 H 1 <0> 0.1338 36 H5 3.9660 2.7300 -1.2840 H 1 <0> 0.1139 37 H6 4.0886 5.7556 1.7430 H 1 <0> 0.1353 38 H7 5.9092 6.8879 0.5448 H 1 <0> 0.1346 39 H8 7.2539 7.6329 -0.4507 H 1 <0> 0.3920 40 H9 8.7389 9.5334 -0.5551 H 1 <0> 0.0579 41 H10 9.5314 9.9121 -2.1032 H 1 <0> 0.0852 42 H11 7.3189 9.9726 -3.2210 H 1 <0> 0.0605 43 H12 6.5264 9.5940 -1.6729 H 1 <0> 0.0577 44 H13 0.8229 3.8821 0.6285 H 1 <0> 0.0956 45 H14 1.8511 3.8602 -0.8375 H 1 <0> 0.0762 46 H15 -0.5279 1.8503 -0.8764 H 1 <0> 0.0947 47 H16 -0.5113 1.8401 0.9125 H 1 <0> 0.0857 48 H17 -0.6979 -0.4983 -0.4524 H 1 <0> 0.4077 49 H18 1.2913 -4.5755 0.8590 H 1 <0> 0.4266 50 H19 2.7572 -4.5895 1.6800 H 1 <0> 0.4144 51 H20 3.6613 2.1151 2.3918 H 1 <0> 0.1125 52 H21 4.0344 1.7539 0.6766 H 1 <0> 0.0346 53 O5 6.3510 12.3220 -2.1186 O.co2 1 <0> -0.7905 54 O6 11.1275 7.7870 -2.1610 O.co2 1 <0> -0.7686 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 39 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 40 1 22 12 41 1 23 13 14 1 24 13 42 1 25 13 43 1 26 14 15 2 27 14 53 1 28 16 17 2 29 16 54 1 30 18 34 1 31 18 19 1 32 19 20 1 33 19 44 1 34 19 45 1 35 20 21 1 36 20 33 1 37 20 22 1 38 22 23 1 39 22 46 1 40 22 47 1 41 23 24 1 42 23 48 1 43 24 25 2 44 24 30 1 45 25 33 1 46 25 26 1 47 26 28 am 48 26 27 2 49 28 31 1 50 28 29 1 51 29 32 1 52 29 30 2 53 32 49 1 54 32 50 1 55 33 34 1 56 34 51 1 57 34 52 1 @MOLECULE ZINC03870145 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0770 1.3551 0.2505 C.2 1 <0> -0.3190 2 C2 0.0315 0.0348 0.0556 C.2 1 <0> 0.0652 3 C3 -1.2650 -0.6601 0.0260 C.2 1 <0> 0.5287 4 O1 -2.3015 -0.0283 0.1799 O.co2 1 <0> -0.7147 5 O2 -1.3068 -1.8698 -0.1526 O.co2 1 <0> -0.6953 6 O3 1.1836 -0.6676 -0.1155 O.3 1 <0> -0.6641 7 P1 2.2085 0.0005 -1.1621 P.3 1 <0> 2.1239 8 O4 1.4701 0.2683 -2.5176 O.2 1 <0> -1.1841 9 O5 2.7400 1.3547 -0.5806 O.3 1 <0> -1.1808 10 O6 3.4127 -0.9714 -1.4065 O.3 1 <0> -1.1797 11 H1 1.0293 1.8515 0.3652 H 1 <0> 0.1315 12 H2 -0.8382 1.9272 0.2890 H 1 <0> 0.0885 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 5 1 8 6 7 1 9 7 8 2 10 7 9 1 11 7 10 1 @MOLECULE ZINC04063366 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5217 0.0104 C.3 1 <0> -0.1425 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1153 3 C3 -1.3855 -0.5871 0.0090 C.3 1 <0> -0.0988 4 C4 -1.9896 -0.5895 1.4183 C.3 1 <0> -0.1103 5 C5 -1.1633 0.1743 2.4353 C.3 1 <0> -0.0612 6 H1 -1.1439 1.2311 2.1084 H 1 <0> 0.0770 7 C6 0.2790 -0.2965 2.5202 C.3 1 <0> -0.0635 8 H2 0.9000 0.4631 3.0061 H 1 <0> 0.0843 9 C7 0.8313 -0.6111 1.1477 C.3 1 <0> -0.0792 10 H3 0.8584 -1.7169 1.0268 H 1 <0> 0.0806 11 C8 2.2344 -0.0711 0.8323 C.3 1 <0> -0.1102 12 C9 2.2887 -0.1803 -0.7176 C.3 1 <0> -0.1857 13 C10 0.8570 -0.4104 -1.1904 C.2 1 <0> 0.3743 14 O1 0.4715 -0.8174 -2.2486 O.2 1 <0> -0.4290 15 C11 0.3711 -1.6043 3.3274 C.3 1 <0> -0.1155 16 C12 -0.0960 -1.3619 4.7595 C.3 1 <0> -0.0969 17 C13 -1.5273 -0.8640 4.7026 C.2 1 <0> -0.0276 18 C14 -2.4249 -1.4768 5.4732 C.2 1 <0> -0.2213 19 C15 -3.8220 -1.0346 5.4955 C.2 1 <0> 0.3832 20 O2 -4.6984 -1.7175 5.9887 O.2 1 <0> -0.4535 21 C16 -4.1280 0.3242 4.9004 C.3 1 <0> -0.1690 22 C17 -3.3586 0.4439 3.5842 C.3 1 <0> -0.1056 23 C18 -1.8607 0.2698 3.7892 C.3 1 <0> -0.0843 24 C19 -1.3571 1.5377 4.4435 C.2 1 <0> 0.3484 25 O3 -2.1337 2.4136 4.7401 O.2 1 <0> -0.4385 26 H4 0.9726 1.8999 -0.2399 H 1 <0> 0.0642 27 H5 -0.7401 1.8794 -0.7242 H 1 <0> 0.0637 28 H6 -0.3030 1.8758 1.0013 H 1 <0> 0.0741 29 H7 -2.0321 -0.0099 -0.6665 H 1 <0> 0.0685 30 H8 -1.3530 -1.6171 -0.3759 H 1 <0> 0.0667 31 H9 -2.9920 -0.1381 1.3553 H 1 <0> 0.0729 32 H10 -2.1196 -1.6243 1.7558 H 1 <0> 0.0661 33 H11 2.3534 0.9565 1.1610 H 1 <0> 0.0804 34 H12 2.9982 -0.7074 1.2848 H 1 <0> 0.0766 35 H13 2.6835 0.7391 -1.1447 H 1 <0> 0.1019 36 H14 2.9154 -1.0259 -1.0047 H 1 <0> 0.0931 37 H15 -0.2651 -2.3564 2.8595 H 1 <0> 0.0708 38 H16 1.4046 -1.9502 3.3301 H 1 <0> 0.0759 39 H17 -0.0574 -2.2959 5.3218 H 1 <0> 0.0832 40 H18 0.5392 -0.6230 5.2424 H 1 <0> 0.0874 41 H19 -2.1192 -2.3142 6.0873 H 1 <0> 0.1390 42 H20 -5.1996 0.4065 4.7030 H 1 <0> 0.0958 43 H21 -3.8281 1.1103 5.5903 H 1 <0> 0.1063 44 H22 -3.7201 -0.3338 2.9107 H 1 <0> 0.0819 45 H23 -3.5444 1.4217 3.1451 H 1 <0> 0.0892 46 H24 -0.3031 1.6593 4.6453 H 1 <0> 0.1021 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 2 49 24 46 1 @MOLECULE ZINC03813088 58 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1537 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1260 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1205 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1178 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1445 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> 0.1347 7 H1 0.4580 -4.4283 -2.4352 H 1 <0> 0.1081 8 C7 2.0707 -4.5378 -3.8285 C.2 1 <0> -0.1841 9 C8 3.0937 -5.3559 -3.8130 C.2 1 <0> -0.1390 10 C9 3.6886 -5.8431 -5.1091 C.3 1 <0> -0.0471 11 H2 3.1593 -5.4112 -5.9584 H 1 <0> 0.0970 12 C10 5.1988 -5.5013 -5.1775 C.3 1 <0> 0.1127 13 H3 5.6661 -5.6124 -4.1991 H 1 <0> 0.0737 14 C11 5.7342 -6.5652 -6.1677 C.3 1 <0> -0.2189 15 C12 4.9488 -7.8214 -5.8347 C.2 1 <0> 0.3736 16 O1 5.2904 -8.9585 -6.0554 O.2 1 <0> -0.4271 17 C13 3.6544 -7.3841 -5.1758 C.3 1 <0> -0.1396 18 H4 3.5903 -7.7992 -4.1699 H 1 <0> 0.1087 19 C14 2.4572 -7.8449 -6.0095 C.3 1 <0> -0.1022 20 C15 2.3621 -9.3713 -5.9651 C.3 1 <0> -0.1284 21 C16 1.1649 -9.8322 -6.7989 C.3 1 <0> -0.1165 22 C17 1.0698 -11.3586 -6.7545 C.3 1 <0> -0.1203 23 C18 -0.1275 -11.8195 -7.5882 C.3 1 <0> -0.0928 24 C19 -0.2226 -13.3458 -7.5438 C.3 1 <0> -0.1840 25 C20 -1.4018 -13.7998 -8.3650 C.2 1 <0> 0.4875 26 O2 -2.1013 -12.9786 -8.9332 O.co2 1 <0> -0.7004 27 O3 -1.6563 -14.9883 -8.4613 O.co2 1 <0> -0.7101 28 O4 5.3985 -4.1812 -5.6868 O.3 1 <0> -0.5545 29 O5 2.2655 -4.5223 -1.4388 O.3 1 <0> -0.5573 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0526 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0531 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0527 33 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0606 34 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.0609 35 H10 0.1910 -0.1364 -2.1398 H 1 <0> 0.0602 36 H11 1.7408 -0.1202 -1.2645 H 1 <0> 0.0595 37 H12 1.2661 -2.3884 -0.3821 H 1 <0> 0.0678 38 H13 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0617 39 H14 0.9279 -2.1597 -3.4071 H 1 <0> 0.0727 40 H15 2.4777 -2.1435 -2.5317 H 1 <0> 0.0659 41 H16 1.6537 -4.2124 -4.7701 H 1 <0> 0.1172 42 H17 3.5108 -5.6813 -2.8714 H 1 <0> 0.1189 43 H18 5.5434 -6.2584 -7.1961 H 1 <0> 0.1141 44 H19 6.8001 -6.7297 -6.0101 H 1 <0> 0.0944 45 H20 1.5432 -7.4120 -5.6031 H 1 <0> 0.0758 46 H21 2.5861 -7.5188 -7.0416 H 1 <0> 0.0651 47 H22 3.2761 -9.8043 -6.3716 H 1 <0> 0.0732 48 H23 2.2333 -9.6975 -4.9331 H 1 <0> 0.0610 49 H24 0.2509 -9.3992 -6.3924 H 1 <0> 0.0595 50 H25 1.2937 -9.5061 -7.8309 H 1 <0> 0.0587 51 H26 1.9838 -11.7916 -7.1609 H 1 <0> 0.0545 52 H27 0.9409 -11.6847 -5.7224 H 1 <0> 0.0541 53 H28 -1.0415 -11.3865 -7.1818 H 1 <0> 0.0569 54 H29 0.0014 -11.4933 -8.6203 H 1 <0> 0.0567 55 H30 0.6915 -13.7788 -7.9502 H 1 <0> 0.0541 56 H31 -0.3514 -13.6720 -6.5118 H 1 <0> 0.0541 57 H32 6.3275 -3.9199 -5.7489 H 1 <0> 0.3805 58 H33 3.1852 -4.2243 -1.4604 H 1 <0> 0.3726 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 1 41 20 47 1 42 20 48 1 43 21 22 1 44 21 49 1 45 21 50 1 46 22 23 1 47 22 51 1 48 22 52 1 49 23 24 1 50 23 53 1 51 23 54 1 52 24 25 1 53 24 55 1 54 24 56 1 55 25 26 2 56 25 27 1 57 28 57 1 58 29 58 1 @MOLECULE ZINC03861729 21 20 0 0 0 SMALL USER_CHARGES 2-amino-4-methylsulfinyl-butanoic acid @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.4932 2 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.2638 3 O1 0.7292 -0.4617 -1.1298 O.2 1 <0> -0.8418 4 C2 0.9025 -0.4391 1.5155 C.3 1 <0> -0.4748 5 C3 0.9973 -1.9616 1.6327 C.3 1 <0> -0.1065 6 C4 1.7568 -2.3285 2.9093 C.3 1 <0> -0.0123 7 H1 1.2769 -1.8557 3.7661 H 1 <0> 0.1419 8 C5 1.7441 -3.8247 3.0888 C.2 1 <0> 0.4526 9 O2 2.7094 -4.4793 2.7731 O.co2 1 <0> -0.6154 10 H2 1.0001 2.1870 0.0043 H 1 <0> 0.0787 11 H3 -0.5497 2.1708 -0.8711 H 1 <0> 0.1105 12 H4 -0.5327 2.1613 0.9088 H 1 <0> 0.1154 13 H5 1.9057 -0.0145 1.4762 H 1 <0> 0.0760 14 H6 0.3729 -0.0403 2.3807 H 1 <0> 0.1307 15 H7 -0.0059 -2.3862 1.6721 H 1 <0> 0.1247 16 H8 1.5269 -2.3604 0.7675 H 1 <0> 0.0873 17 H9 3.6118 -2.2839 2.0175 H 1 <0> 0.4346 18 H10 3.1834 -0.8529 2.7486 H 1 <0> 0.4167 19 O3 0.6605 -4.4302 3.5996 O.co2 1 <0> -0.6993 20 N1 3.1541 -1.8681 2.8270 N.4 1 <0> -0.6271 21 H11 3.6540 -2.1530 3.6775 H 1 <0> 0.4374 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 8 1 15 6 20 1 16 8 9 2 17 8 19 1 18 17 20 1 19 18 20 1 20 20 21 1 @MOLECULE ZINC04284521 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5256 1.1967 2.2966 C.2 1 <0> -0.3277 2 C2 2.0539 1.4552 1.1296 C.2 1 <0> 0.0879 3 O1 1.3272 1.5865 -0.0021 O.3 1 <0> -0.3004 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1003 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0938 6 C4 -0.7035 1.5871 1.2838 C.3 1 <0> 0.0828 7 H2 -1.7397 1.2492 1.2982 H 1 <0> 0.0782 8 C5 0.0453 1.0104 2.4903 C.3 1 <0> 0.1181 9 H3 -0.1782 -0.0525 2.5826 H 1 <0> 0.0680 10 O2 -0.3691 1.6893 3.6775 O.3 1 <0> -0.5606 11 O3 -0.6605 3.0149 1.3264 O.3 1 <0> -0.5453 12 C6 -0.7643 1.5983 -1.2222 C.3 1 <0> 0.0860 13 O4 -0.1785 1.0458 -2.4027 O.3 1 <0> -0.5677 14 H4 2.1763 1.1134 3.1545 H 1 <0> 0.1266 15 H5 3.1260 1.5694 1.0664 H 1 <0> 0.1625 16 H6 0.0657 1.3755 4.4822 H 1 <0> 0.3873 17 H7 -1.0805 3.3978 2.1087 H 1 <0> 0.3891 18 H8 -1.8101 1.2974 -1.1605 H 1 <0> 0.0675 19 H9 -0.7008 2.6858 -1.2598 H 1 <0> 0.0684 20 H10 -0.6056 1.3283 -3.2230 H 1 <0> 0.3854 @BOND 1 1 8 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 6 1 9 4 12 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 1 14 8 10 1 15 10 16 1 16 11 17 1 17 12 13 1 18 12 18 1 19 12 19 1 20 13 20 1 @MOLECULE ZINC03861731 21 20 0 0 0 SMALL USER_CHARGES 2-amino-4-methylsulfinyl-butanoic acid @ATOM 1 C1 -4.8300 4.8145 -2.8390 C.3 1 <0> -0.4949 2 S1 -3.3198 3.8312 -3.0463 S.o 1 <0> 1.2620 3 O1 -2.2725 4.6659 -3.5214 O.2 1 <0> -0.8332 4 C2 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.4785 5 C3 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1053 6 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0116 7 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1366 8 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4524 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6155 10 H2 -4.6322 5.6459 -2.1625 H 1 <0> 0.0815 11 H3 -5.1473 5.2016 -3.8073 H 1 <0> 0.1102 12 H4 -5.6179 4.1869 -2.4227 H 1 <0> 0.1127 13 H5 -3.7570 2.6725 -0.9815 H 1 <0> 0.1084 14 H6 -2.7712 4.1316 -0.7213 H 1 <0> 0.0977 15 H7 -0.8311 3.0102 -1.7829 H 1 <0> 0.1157 16 H8 -1.8169 1.5511 -2.0432 H 1 <0> 0.0957 17 H9 -3.2699 1.5281 0.5701 H 1 <0> 0.4178 18 H10 -2.4751 0.2339 -0.1075 H 1 <0> 0.4352 19 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6992 20 N1 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6251 21 H11 -2.1243 0.7012 1.4523 H 1 <0> 0.4374 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 8 1 15 6 20 1 16 8 9 2 17 8 19 1 18 17 20 1 19 18 20 1 20 20 21 1 @MOLECULE ZINC03861733 30 30 0 0 0 SMALL USER_CHARGES N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 1.1534 9.1939 2.5388 C.3 1 <0> -0.1689 2 C2 1.3693 7.7031 2.4919 C.2 1 <0> 0.5126 3 O1 1.4398 7.0679 3.5227 O.2 1 <0> -0.5202 4 N1 1.4841 7.0759 1.3046 N.am 1 <0> -0.7203 5 C3 1.6940 5.6267 1.2590 C.3 1 <0> 0.1353 6 H1 2.3180 5.3224 2.0993 H 1 <0> 0.1190 7 C4 2.3845 5.2506 -0.0556 C.3 1 <0> 0.1111 8 H2 1.7848 5.6010 -0.8957 H 1 <0> 0.0786 9 C5 2.5282 3.7272 -0.1264 C.3 1 <0> 0.0474 10 H3 2.9686 3.4470 -1.0833 H 1 <0> 0.0798 11 C6 1.1449 3.0852 0.0077 C.3 1 <0> 0.0674 12 H4 0.5167 3.3971 -0.8267 H 1 <0> 0.0787 13 O2 0.5456 3.5005 1.2367 O.3 1 <0> -0.3824 14 C7 0.3429 4.9113 1.3396 C.3 1 <0> 0.2645 15 H5 -0.2957 5.2473 0.5226 H 1 <0> 0.0516 16 O3 -0.2826 5.2131 2.5885 O.3 1 <0> -0.5165 17 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0800 18 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5621 19 O5 3.3689 3.2769 0.9377 O.3 1 <0> -0.5365 20 O6 3.6780 5.8557 -0.1063 O.3 1 <0> -0.5392 21 H6 1.1174 9.5879 1.5232 H 1 <0> 0.0732 22 H7 0.2126 9.4090 3.0456 H 1 <0> 0.0945 23 H8 1.9740 9.6629 3.0817 H 1 <0> 0.0944 24 H9 1.4277 7.5839 0.4802 H 1 <0> 0.3989 25 H10 -1.1446 4.7916 2.7086 H 1 <0> 0.3845 26 H11 1.8401 1.2428 0.8812 H 1 <0> 0.0611 27 H12 1.8231 1.2523 -0.8987 H 1 <0> 0.0662 28 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3857 29 H14 3.5001 2.3190 0.9569 H 1 <0> 0.3787 30 H15 4.1728 5.6593 -0.9136 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC00001590 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3940 0.0097 C.ar 1 <0> -0.1136 2 C2 1.1821 2.0801 0.0019 C.ar 1 <0> 0.1015 3 N1 2.3313 1.4346 -0.0129 N.ar 1 <0> -0.4676 4 C3 2.3939 0.1180 -0.0206 C.ar 1 <0> 0.0997 5 C4 1.2436 -0.6470 -0.0138 C.ar 1 <0> -0.1463 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0828 7 C6 -1.2583 -0.7826 0.0104 C.2 1 <0> 0.5589 8 O1 -2.3282 -0.2066 0.0241 O.2 1 <0> -0.5138 9 N2 -1.2184 -2.1297 0.0027 N.am 1 <0> -0.5702 10 N3 -2.3805 -2.8476 0.0104 N.3 1 <0> -0.6005 11 H1 -0.9547 1.9293 0.0260 H 1 <0> 0.1510 12 H2 1.1778 3.1601 0.0078 H 1 <0> 0.1672 13 H3 3.3576 -0.3693 -0.0328 H 1 <0> 0.1645 14 H4 1.3024 -1.7253 -0.0208 H 1 <0> 0.1376 15 H5 -0.3643 -2.5896 -0.0082 H 1 <0> 0.4020 16 H6 -2.9724 -2.5858 -0.7637 H 1 <0> 0.3506 17 H7 -2.1932 -3.8390 0.0032 H 1 <0> 0.3619 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 4 5 ar 8 4 13 1 9 5 6 ar 10 5 14 1 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 15 1 16 10 16 1 17 10 17 1 @MOLECULE ZINC03861737 24 24 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 1.2791 2.0260 0.0007 C.3 1 <0> 0.0284 2 C2 2.0458 1.6014 1.2560 C.3 1 <0> 0.0409 3 H1 1.5232 1.9612 2.1423 H 1 <0> 0.0746 4 C3 2.1334 0.0727 1.2986 C.3 1 <0> 0.0831 5 H2 2.6999 -0.2842 0.4385 H 1 <0> 0.0840 6 C4 0.7175 -0.5102 1.2573 C.3 1 <0> 0.1137 7 H3 0.1670 -0.1932 2.1431 H 1 <0> 0.0859 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2973 9 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3710 10 C6 -1.4332 -0.5337 -0.0161 C.3 1 <0> 0.0696 11 O2 -2.1010 -0.0601 -1.1874 O.3 1 <0> -0.5668 12 O3 0.6948 -0.4649 -1.1598 O.3 1 <0> -0.5531 13 O4 0.7879 -1.9371 1.2242 O.3 1 <0> -0.5428 14 O5 2.7841 -0.3371 2.5031 O.3 1 <0> -0.5630 15 O6 3.3630 2.1544 1.2209 O.3 1 <0> -0.5585 16 H4 1.8242 1.7010 -0.8855 H 1 <0> 0.0732 17 H5 1.1765 3.1110 -0.0129 H 1 <0> 0.1049 18 H6 -1.4182 -1.6236 -0.0221 H 1 <0> 0.0831 19 H7 -1.9613 -0.1825 0.8703 H 1 <0> 0.0627 20 H8 -3.0178 -0.3576 -1.2649 H 1 <0> 0.3886 21 H9 0.2966 -0.1804 -1.9938 H 1 <0> 0.3914 22 H10 1.2299 -2.3269 1.9909 H 1 <0> 0.3923 23 H11 3.6869 -0.0032 2.5956 H 1 <0> 0.3937 24 H12 3.3832 3.1208 1.1928 H 1 <0> 0.3879 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC03813078 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1258 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1209 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1175 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1452 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.1355 7 H1 -2.2249 -4.4827 0.8411 H 1 <0> 0.1072 8 C7 -4.2344 -4.6451 0.1414 C.2 1 <0> -0.1908 9 C8 -4.7117 -5.4786 -0.7495 C.2 1 <0> -0.1395 10 C9 -6.1189 -6.0008 -0.6150 C.3 1 <0> -0.0484 11 H2 -6.5902 -5.5714 0.2690 H 1 <0> 0.0934 12 C10 -6.9311 -5.6397 -1.8666 C.3 1 <0> 0.1142 13 H3 -6.3044 -5.0916 -2.5701 H 1 <0> 0.0621 14 C11 -7.3985 -6.9583 -2.5003 C.3 1 <0> -0.1817 15 C12 -6.4954 -8.0587 -1.9130 C.3 1 <0> 0.0818 16 H4 -5.6312 -8.2709 -2.5425 H 1 <0> 0.1191 17 C13 -6.0987 -7.5309 -0.5037 C.3 1 <0> -0.1116 18 H5 -5.1377 -7.9141 -0.1606 H 1 <0> 0.1023 19 C14 -7.2873 -7.9999 0.3628 C.3 1 <0> -0.1076 20 C15 -7.9777 -9.0528 -0.4788 C.2 1 <0> 0.0299 21 C16 -9.0733 -9.7006 -0.1401 C.2 1 <0> -0.1783 22 C17 -9.6599 -10.7284 -1.0731 C.3 1 <0> -0.0821 23 C18 -9.8124 -12.0596 -0.3346 C.3 1 <0> -0.0856 24 C19 -10.4080 -13.1031 -1.2818 C.3 1 <0> -0.1834 25 C20 -10.5581 -14.4143 -0.5544 C.2 1 <0> 0.4881 26 O1 -10.2201 -14.5057 0.6135 O.co2 1 <0> -0.7000 27 O2 -11.0177 -15.3837 -1.1337 O.co2 1 <0> -0.7105 28 O3 -7.2907 -9.2264 -1.6561 O.3 1 <0> -0.3056 29 O4 -8.0608 -4.8448 -1.5006 O.3 1 <0> -0.5634 30 O5 -2.2631 -4.5849 -1.2221 O.3 1 <0> -0.5573 31 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0529 32 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0529 33 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0530 34 H9 0.5123 -0.3556 -0.8948 H 1 <0> 0.0609 35 H10 0.5293 -0.3651 0.8851 H 1 <0> 0.0606 36 H11 -1.9435 -0.1821 0.9097 H 1 <0> 0.0600 37 H12 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0599 38 H13 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0683 39 H14 -0.8854 -2.4246 0.8875 H 1 <0> 0.0613 40 H15 -3.3581 -2.2415 0.9121 H 1 <0> 0.0725 41 H16 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0657 42 H17 -4.8494 -4.3322 0.9722 H 1 <0> 0.1166 43 H18 -4.0967 -5.7915 -1.5803 H 1 <0> 0.1201 44 H19 -8.4399 -7.1502 -2.2419 H 1 <0> 0.0895 45 H20 -7.2820 -6.9159 -3.5833 H 1 <0> 0.0768 46 H21 -6.9295 -8.4336 1.2966 H 1 <0> 0.0865 47 H22 -7.9637 -7.1689 0.5627 H 1 <0> 0.0889 48 H23 -9.5512 -9.4952 0.8064 H 1 <0> 0.1277 49 H24 -10.6371 -10.3902 -1.4180 H 1 <0> 0.0610 50 H25 -8.9985 -10.8615 -1.9292 H 1 <0> 0.0642 51 H26 -8.8352 -12.3977 0.0104 H 1 <0> 0.0575 52 H27 -10.4738 -11.9265 0.5215 H 1 <0> 0.0574 53 H28 -11.3851 -12.7649 -1.6268 H 1 <0> 0.0542 54 H29 -9.7466 -13.2362 -2.1379 H 1 <0> 0.0545 55 H30 -8.6160 -4.5829 -2.2477 H 1 <0> 0.3794 56 H31 -2.7489 -4.3018 -2.0088 H 1 <0> 0.3734 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 28 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 28 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 27 1 56 29 55 1 57 30 56 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0476 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2076 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1268 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> -0.0738 5 H2 -1.4147 -0.4855 3.0517 H 1 <0> 0.3643 6 C4 -1.9429 -1.0644 1.2496 C.2 1 <0> -0.0489 7 C5 -3.2790 -1.4174 0.9311 C.2 1 <0> 0.1859 8 C6 -3.4768 -1.0722 -0.3615 C.2 1 <0> -0.0909 9 O1 -4.6296 -1.2401 -1.0622 O.3 1 <0> -0.4217 10 O2 -2.3406 -0.5289 -0.8341 O.3 1 <0> -0.1989 11 O3 -4.1892 -1.9943 1.7672 O.3 1 <0> -0.7221 12 O4 -1.3219 -1.2365 2.4496 O.3 1 <0> -0.4689 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5486 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5652 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0527 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0582 17 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3768 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3760 19 H7 -5.2351 -0.4880 -1.0095 H 1 <0> 0.3433 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 6 2 10 5 12 1 11 6 7 1 12 6 12 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 10 1 17 9 19 1 18 13 17 1 19 14 18 1 @MOLECULE ZINC03861739 16 15 0 0 0 SMALL USER_CHARGES 2-amino-3-sulfo-propanoic acid @ATOM 1 C1 1.0180 3.6060 1.4324 C.3 1 <0> -0.6886 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.0022 3 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1442 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4687 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6248 6 S1 0.9409 5.4183 1.4191 S.o2 1 <0> 2.6193 7 O2 2.2106 5.9598 1.0817 O.2 1 <0> -1.0566 8 O3 -0.2337 5.8532 0.7479 O.2 1 <0> -1.0293 9 H2 0.0830 3.2053 1.8238 H 1 <0> 0.1534 10 H3 1.8449 3.2821 2.0644 H 1 <0> 0.1241 11 H4 3.2893 3.1803 0.1103 H 1 <0> 0.4349 12 H5 2.6906 3.2654 -1.4389 H 1 <0> 0.4291 13 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7092 14 N1 2.5472 3.5608 -0.4746 N.4 1 <0> -0.6322 15 H6 2.5780 4.5861 -0.4302 H 1 <0> 0.4270 16 O5 0.7251 5.8112 2.8736 O.3 1 <0> -1.0579 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 2 9 4 13 1 10 6 7 2 11 6 8 2 12 6 16 1 13 11 14 1 14 12 14 1 15 14 15 1 @MOLECULE ZINC06667724 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0712 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1388 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1203 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1378 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1000 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1179 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0031 8 H1 -2.0955 -0.1314 0.3736 H 1 <0> 0.1410 9 C8 -1.6130 -1.2352 -1.3879 C.2 1 <0> 0.4930 10 O1 -1.2093 -2.3166 -1.7804 O.co2 1 <0> -0.6632 11 O2 -2.2753 -0.5269 -2.1270 O.co2 1 <0> -0.6302 12 N1 -1.1635 -1.9410 0.8935 N.4 1 <0> -0.6127 13 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4958 14 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1373 15 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1378 16 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1366 17 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1272 18 H6 -2.0309 -2.4565 0.8993 H 1 <0> 0.4334 19 H7 -0.4210 -2.5358 0.5575 H 1 <0> 0.4313 20 H8 3.8951 2.3001 0.8601 H 1 <0> 0.3947 21 H9 -0.9495 -1.6322 1.8299 H 1 <0> 0.4179 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 18 1 19 12 19 1 20 12 21 1 21 13 20 1 @MOLECULE ZINC13513044 24 23 0 0 0 SMALL USER_CHARGES ethyl (2R,3S)-3-hydroxy-2-methyl-butanoate @ATOM 1 C1 -0.7338 1.9412 1.2688 C.3 1 <0> -0.1531 2 C2 -0.0176 1.4478 0.0100 C.3 1 <0> 0.0612 3 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3604 4 C3 0.5984 -0.5997 -1.0427 C.2 1 <0> 0.4622 5 O2 1.0877 0.0699 -1.9214 O.2 1 <0> -0.4902 6 C4 0.6575 -2.1036 -1.1196 C.3 1 <0> -0.1184 7 H1 -0.3550 -2.5070 -1.1292 H 1 <0> 0.1169 8 C5 1.4117 -2.6471 0.0956 C.3 1 <0> -0.1538 9 C6 1.3848 -2.5205 -2.3995 C.3 1 <0> 0.1171 10 H2 0.8991 -2.0601 -3.2599 H 1 <0> 0.1069 11 C7 1.3361 -4.0432 -2.5408 C.3 1 <0> -0.1874 12 O3 2.7463 -2.0914 -2.3351 O.3 1 <0> -0.5478 13 H3 -1.7563 1.5639 1.2765 H 1 <0> 0.0668 14 H4 -0.2066 1.5801 2.1519 H 1 <0> 0.0668 15 H5 -0.7485 3.0311 1.2748 H 1 <0> 0.0808 16 H6 1.0050 1.8251 0.0023 H 1 <0> 0.0701 17 H7 -0.5448 1.8089 -0.8731 H 1 <0> 0.0698 18 H8 0.8935 -2.3501 1.0074 H 1 <0> 0.0759 19 H9 1.4545 -3.7349 0.0399 H 1 <0> 0.0774 20 H10 2.4242 -2.2437 0.1052 H 1 <0> 0.0638 21 H11 0.2976 -4.3705 -2.5900 H 1 <0> 0.0697 22 H12 1.8542 -4.3402 -3.4526 H 1 <0> 0.0716 23 H13 1.8219 -4.5036 -1.6805 H 1 <0> 0.0644 24 H14 3.2410 -2.4629 -1.5919 H 1 <0> 0.3697 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 8 18 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 12 1 20 11 21 1 21 11 22 1 22 11 23 1 23 12 24 1 @MOLECULE ZINC03861741 35 37 0 0 0 SMALL USER_CHARGES [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid @ATOM 1 C1 2.2912 1.3984 -0.0116 C.ar 1 <0> 0.3476 2 N1 1.1426 2.0502 0.0022 N.ar 1 <0> -0.5781 3 C2 -0.0170 1.4012 0.0097 C.ar 1 <0> 0.4281 4 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0631 5 C4 1.2494 -0.6503 -0.0134 C.ar 1 <0> 0.3423 6 N2 2.3574 0.0839 -0.0196 N.ar 1 <0> -0.4854 7 N3 0.9786 -1.9953 -0.0180 N.pl3 1 <0> -0.4627 8 C5 -0.3769 -2.1392 -0.0058 C.2 1 <0> 0.2619 9 N4 -0.9479 -0.9698 0.0059 N.2 1 <0> -0.4698 10 C6 1.9652 -3.0782 -0.0328 C.3 1 <0> 0.2878 11 H1 2.8122 -2.8155 -0.6666 H 1 <0> 0.1171 12 C7 2.4404 -3.4033 1.4063 C.3 1 <0> 0.1432 13 H2 1.6163 -3.3238 2.1153 H 1 <0> 0.0746 14 C8 2.9109 -4.8717 1.2684 C.3 1 <0> 0.0631 15 H3 2.6128 -5.4514 2.1420 H 1 <0> 0.0802 16 C9 2.1892 -5.3827 0.0065 C.3 1 <0> 0.0560 17 H4 2.9208 -5.6547 -0.7544 H 1 <0> 0.0893 18 O1 1.3592 -4.3121 -0.4742 O.3 1 <0> -0.3646 19 C10 1.3266 -6.5971 0.3562 C.3 1 <0> 0.0777 20 O2 0.7539 -7.1343 -0.8377 O.3 1 <0> -0.5655 21 O3 4.3278 -4.9284 1.0918 O.3 1 <0> -0.5131 22 O4 3.5241 -2.5543 1.7894 O.3 1 <0> -0.7088 23 P1 3.4543 -1.5597 3.0535 P.3 1 <0> 2.1258 24 O5 2.2767 -0.6734 2.9194 O.2 1 <0> -1.1470 25 N5 -1.2155 2.0930 0.0192 N.pl3 1 <0> -0.7446 26 H5 3.2105 1.9652 -0.0174 H 1 <0> 0.1971 27 H6 -0.8998 -3.0842 -0.0062 H 1 <0> 0.2156 28 H7 1.9449 -7.3558 0.8359 H 1 <0> 0.0632 29 H8 0.5308 -6.2936 1.0364 H 1 <0> 0.0607 30 H9 0.1932 -7.9084 -0.6912 H 1 <0> 0.3748 31 H10 4.6772 -5.8254 1.0000 H 1 <0> 0.3593 32 H11 -1.7437 1.8558 -0.7961 H 1 <0> 0.3540 33 H12 -1.2156 3.0630 0.0245 H 1 <0> 0.3608 34 O6 3.3262 -2.4210 4.4077 O.3 1 <0> -1.2041 35 O7 4.7936 -0.6679 3.1093 O.3 1 <0> -1.1736 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 31 1 32 22 23 1 33 23 24 2 34 23 34 1 35 23 35 1 36 25 32 1 37 25 33 1 @MOLECULE ZINC08214617 12 11 0 0 0 SMALL USER_CHARGES 2-aminoethanol @ATOM 1 C1 1.1449 3.0852 0.0077 C.3 1 <0> 0.0014 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0400 3 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5840 4 H1 2.1297 3.5421 -0.0888 H 1 <0> 0.1472 5 H2 0.5164 3.3969 -0.8265 H 1 <0> 0.1383 6 H3 1.8401 1.2428 0.8812 H 1 <0> 0.0732 7 H4 1.8231 1.2523 -0.8987 H 1 <0> 0.0954 8 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4117 9 H6 1.0590 3.1790 2.0625 H 1 <0> 0.4356 10 H7 0.4244 4.5150 1.3020 H 1 <0> 0.4400 11 N1 0.5064 3.5001 1.2693 N.4 1 <0> -0.6451 12 H8 -0.4316 3.0862 1.3249 H 1 <0> 0.4462 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 7 1 8 3 8 1 9 9 11 1 10 10 11 1 11 11 12 1 @MOLECULE ZINC08214691 6 5 0 0 0 SMALL USER_CHARGES 1,1,2,2-tetrachloroethylene @ATOM 1 C1 -0.0158 1.3114 0.0093 C.2 1 <0> -0.0263 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0263 3 Cl1 1.5171 -0.8515 -0.0170 Cl 1 <0> 0.0132 4 Cl2 -1.4894 -0.8924 0.0115 Cl 1 <0> 0.0131 5 Cl3 1.4757 2.1998 -0.0002 Cl 1 <0> 0.0131 6 Cl4 -1.5308 2.1589 0.0210 Cl 1 <0> 0.0132 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 4 1 @MOLECULE ZINC03878462 35 36 0 0 0 SMALL USER_CHARGES 2-anilino-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -4.4887 5.6463 -2.6868 C.ar 1 <0> -0.1711 2 C2 -3.7512 5.7173 -3.8544 C.ar 1 <0> -0.0754 3 C3 -2.3770 5.5860 -3.8140 C.ar 1 <0> -0.1873 4 C4 -1.7357 5.3825 -2.5986 C.ar 1 <0> 0.2099 5 C5 -2.4802 5.3065 -1.4283 C.ar 1 <0> -0.1855 6 C6 -3.8536 5.4438 -1.4753 C.ar 1 <0> -0.0748 7 N1 -0.3461 5.2489 -2.5542 N.pl3 1 <0> -0.7247 8 C7 0.3437 5.1953 -1.2629 C.3 1 <0> 0.2883 9 H1 -0.2448 5.7255 -0.5141 H 1 <0> 0.0814 10 C8 1.7196 5.8541 -1.3913 C.3 1 <0> 0.0466 11 H2 1.5971 6.9054 -1.6520 H 1 <0> 0.0698 12 C9 2.4581 5.7410 -0.0541 C.3 1 <0> 0.0792 13 H3 1.9105 6.2876 0.7137 H 1 <0> 0.0795 14 C10 2.5553 4.2638 0.3395 C.3 1 <0> 0.0910 15 H4 3.0306 4.1778 1.3167 H 1 <0> 0.0727 16 C11 1.1472 3.6664 0.4011 C.3 1 <0> 0.1108 17 H5 0.5692 4.1765 1.1718 H 1 <0> 0.0780 18 O1 0.5047 3.8324 -0.8645 O.3 1 <0> -0.3648 19 C12 1.2393 2.1761 0.7350 C.3 1 <0> 0.0897 20 O2 -0.0758 1.6442 0.9066 O.3 1 <0> -0.5679 21 O3 3.3308 3.5595 -0.6323 O.3 1 <0> -0.5296 22 O4 3.7716 6.2882 -0.1856 O.3 1 <0> -0.5493 23 O5 2.4725 5.1929 -2.4101 O.3 1 <0> -0.5211 24 H6 -5.5632 5.7496 -2.7212 H 1 <0> 0.1198 25 H7 -4.2504 5.8751 -4.7990 H 1 <0> 0.1228 26 H8 -1.8016 5.6412 -4.7263 H 1 <0> 0.1205 27 H9 -1.9851 5.1439 -0.4823 H 1 <0> 0.1187 28 H10 -4.4326 5.3889 -0.5652 H 1 <0> 0.1219 29 H11 0.1622 5.1915 -3.3783 H 1 <0> 0.3993 30 H12 1.8075 2.0446 1.6559 H 1 <0> 0.0620 31 H13 1.7400 1.6517 -0.0789 H 1 <0> 0.0676 32 H14 -0.0939 0.7014 1.1208 H 1 <0> 0.3831 33 H15 4.2364 3.8858 -0.7245 H 1 <0> 0.3838 34 H16 3.7854 7.2227 -0.4338 H 1 <0> 0.3856 35 H17 2.0628 5.2250 -3.2854 H 1 <0> 0.3690 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 8 9 1 16 8 18 1 17 8 10 1 18 10 11 1 19 10 12 1 20 10 23 1 21 12 13 1 22 12 14 1 23 12 22 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 19 1 30 19 20 1 31 19 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 36 23 35 1 @MOLECULE ZINC03878463 35 36 0 0 0 SMALL USER_CHARGES 2-anilino-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.2370 3.1335 0.0302 C.ar 1 <0> -0.1718 2 C2 -1.2174 1.7508 0.0173 C.ar 1 <0> -0.0747 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1898 4 C4 1.1804 1.7875 0.0004 C.ar 1 <0> 0.2111 5 C5 1.1570 3.1764 0.0076 C.ar 1 <0> -0.1878 6 C6 -0.0513 3.8450 0.0222 C.ar 1 <0> -0.0736 7 N1 2.4006 1.1080 -0.0149 N.pl3 1 <0> -0.7542 8 C7 3.6578 1.8602 -0.0229 C.3 1 <0> 0.2795 9 H1 3.4958 2.8435 0.4186 H 1 <0> 0.1269 10 C8 4.7111 1.1026 0.7897 C.3 1 <0> 0.0487 11 H2 4.3459 0.9477 1.8050 H 1 <0> 0.0702 12 C9 4.9766 -0.2535 0.1287 C.3 1 <0> 0.0787 13 H3 4.0654 -0.8515 0.1447 H 1 <0> 0.0724 14 C10 5.4144 -0.0253 -1.3213 C.3 1 <0> 0.0918 15 H4 5.5522 -0.9868 -1.8158 H 1 <0> 0.0700 16 C11 4.3339 0.7758 -2.0524 C.3 1 <0> 0.1044 17 H5 3.4073 0.2021 -2.0732 H 1 <0> 0.0781 18 O1 4.1142 2.0113 -1.3686 O.3 1 <0> -0.3524 19 C12 4.7906 1.0597 -3.4848 C.3 1 <0> 0.0890 20 O2 3.7367 1.7061 -4.2014 O.3 1 <0> -0.5667 21 O3 6.6437 0.7031 -1.3400 O.3 1 <0> -0.5295 22 O4 6.0106 -0.9387 0.8381 O.3 1 <0> -0.5500 23 O5 5.9218 1.8609 0.8270 O.3 1 <0> -0.5212 24 H6 -2.1805 3.6588 0.0416 H 1 <0> 0.1195 25 H7 -2.1453 1.1982 0.0187 H 1 <0> 0.1219 26 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1185 27 H9 2.0827 3.7327 0.0014 H 1 <0> 0.1205 28 H10 -0.0702 4.9248 0.0278 H 1 <0> 0.1220 29 H11 2.4157 0.1381 -0.0202 H 1 <0> 0.3941 30 H12 5.6671 1.7073 -3.4651 H 1 <0> 0.0674 31 H13 5.0432 0.1212 -3.9783 H 1 <0> 0.0594 32 H14 3.9567 1.9165 -5.1193 H 1 <0> 0.3823 33 H15 7.3741 0.2535 -0.8934 H 1 <0> 0.3837 34 H16 5.8004 -1.1166 1.7651 H 1 <0> 0.3853 35 H17 5.8262 2.7350 1.2292 H 1 <0> 0.3765 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 8 9 1 16 8 18 1 17 8 10 1 18 10 11 1 19 10 12 1 20 10 23 1 21 12 13 1 22 12 14 1 23 12 22 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 19 1 30 19 20 1 31 19 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 36 23 35 1 @MOLECULE ZINC14612275 21 22 0 0 0 SMALL USER_CHARGES naphthalene-1,3,6-triol @ATOM 1 C1 -0.0020 4.1780 0.0234 C.ar 1 <0> -0.1446 2 C2 1.1883 3.5188 0.0090 C.ar 1 <0> -0.0742 3 C3 1.2077 2.1147 0.0019 C.ar 1 <0> -0.0952 4 C4 -0.0170 1.4012 0.0097 C.ar 1 <0> -0.0078 5 C5 -1.2289 2.1110 0.0193 C.ar 1 <0> -0.1422 6 C6 -1.2114 3.4771 0.0313 C.ar 1 <0> 0.1229 7 O1 -2.3842 4.1631 0.0457 O.3 1 <0> -0.4987 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1471 9 C8 1.2074 -0.6681 -0.0130 C.ar 1 <0> 0.1318 10 C9 2.4128 0.0382 -0.0207 C.ar 1 <0> -0.1725 11 C10 2.4252 1.4032 -0.0135 C.ar 1 <0> 0.1435 12 O2 3.6061 2.0737 -0.0215 O.3 1 <0> -0.4900 13 O3 1.2253 -2.0267 -0.0200 O.3 1 <0> -0.4955 14 H1 -0.0125 5.2580 0.0292 H 1 <0> 0.1333 15 H2 2.1149 4.0735 0.0027 H 1 <0> 0.1377 16 H3 -2.1694 1.5800 0.0212 H 1 <0> 0.1377 17 H4 -2.7320 4.3660 -0.8335 H 1 <0> 0.3941 18 H5 -0.9240 -0.5597 0.0075 H 1 <0> 0.1386 19 H6 3.3474 -0.5030 -0.0328 H 1 <0> 0.1386 20 H7 3.9394 2.2726 -0.9072 H 1 <0> 0.3950 21 H8 1.2220 -2.4155 -0.9054 H 1 <0> 0.3947 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 11 ar 7 3 4 ar 8 4 5 ar 9 4 8 ar 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 17 1 14 8 9 ar 15 8 18 1 16 9 10 ar 17 9 13 1 18 10 11 ar 19 10 19 1 20 11 12 1 21 12 20 1 22 13 21 1 @MOLECULE ZINC17545546 90 90 0 0 0 SMALL USER_CHARGES 1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone @ATOM 1 C1 6.0258 4.6106 -5.7608 C.3 1 <0> -0.1183 2 C2 4.6278 4.9035 -6.3092 C.3 1 <0> -0.1359 3 C3 3.7018 3.7253 -6.0008 C.3 1 <0> 0.0987 4 N1 2.3079 4.1312 -6.2665 N.am 1 <0> -0.7358 5 C4 1.3406 3.5156 -5.5340 C.2 1 <0> 0.5179 6 O1 0.1729 3.8008 -5.6953 O.2 1 <0> -0.5370 7 C5 1.7391 2.4744 -4.5200 C.3 1 <0> -0.1464 8 C6 0.6662 2.3846 -3.4331 C.3 1 <0> -0.1339 9 C7 0.0938 0.9907 -3.4061 C.2 1 <0> 0.5025 10 O2 0.2598 0.2374 -4.3420 O.2 1 <0> -0.5364 11 N2 -0.6138 0.5908 -2.3105 N.am 1 <0> -0.4840 12 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1224 13 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1405 14 C10 -0.7289 1.5793 1.2668 C.3 1 <0> -0.1177 15 C11 0.3050 2.0645 2.2848 C.3 1 <0> -0.1393 16 C12 0.0897 1.3404 3.6153 C.3 1 <0> 0.1135 17 N3 0.8329 2.0528 4.6728 N.am 1 <0> -0.7389 18 C13 2.1897 1.9576 4.6381 C.2 1 <0> 0.5179 19 O3 2.7387 1.3151 3.7681 O.2 1 <0> -0.5319 20 C14 3.0014 2.6617 5.6948 C.3 1 <0> -0.1420 21 C15 4.4139 2.9187 5.1662 C.3 1 <0> -0.1294 22 C16 5.4069 2.7621 6.2890 C.2 1 <0> 0.5014 23 O4 5.0726 2.2644 7.3432 O.2 1 <0> -0.5389 24 N4 6.6884 3.1894 6.0987 N.am 1 <0> -0.4850 25 C17 6.9817 3.7787 4.7744 C.3 1 <0> 0.1339 26 C18 8.4965 3.9387 4.6315 C.3 1 <0> -0.1316 27 C19 8.8014 5.1929 3.8099 C.3 1 <0> -0.1170 28 C20 9.9021 4.8819 2.7938 C.3 1 <0> -0.1319 29 C21 10.5823 6.1834 2.3642 C.3 1 <0> 0.1082 30 N5 11.1800 5.9871 1.0257 N.am 1 <0> -0.7405 31 C22 10.3375 6.1586 -0.0334 C.2 1 <0> 0.5177 32 O5 9.1748 6.4539 0.1450 O.2 1 <0> -0.5316 33 C23 10.8758 5.9743 -1.4289 C.3 1 <0> -0.1476 34 C24 9.7135 5.7506 -2.3985 C.3 1 <0> -0.1295 35 C25 9.6263 6.9122 -3.3545 C.2 1 <0> 0.5028 36 O6 10.3794 7.8564 -3.2439 O.2 1 <0> -0.5393 37 N6 8.6925 6.8880 -4.3436 N.am 1 <0> -0.4830 38 C26 7.8172 5.7011 -4.4022 C.3 1 <0> 0.1344 39 C27 6.7457 5.9291 -5.4705 C.3 1 <0> -0.1256 40 O7 8.5668 7.9498 -5.2720 O.3 1 <0> -0.3209 41 O8 7.6763 3.0762 7.1069 O.3 1 <0> -0.3192 42 O9 -1.1806 -0.7031 -2.2126 O.3 1 <0> -0.3198 43 H1 5.9414 4.0324 -4.8406 H 1 <0> 0.0703 44 H2 6.5930 4.0412 -6.4970 H 1 <0> 0.0715 45 H3 4.6838 5.0489 -7.3880 H 1 <0> 0.0714 46 H4 4.2355 5.8061 -5.8408 H 1 <0> 0.0744 47 H5 3.8065 3.4431 -4.9532 H 1 <0> 0.0855 48 H6 3.9625 2.8779 -6.6350 H 1 <0> 0.0696 49 H7 2.0919 4.8043 -6.9307 H 1 <0> 0.4068 50 H8 2.6914 2.7526 -4.0685 H 1 <0> 0.1023 51 H9 1.8393 1.5072 -5.0126 H 1 <0> 0.1246 52 H10 -0.1283 3.0995 -3.6469 H 1 <0> 0.1238 53 H11 1.1102 2.6138 -2.4644 H 1 <0> 0.1048 54 H12 -1.8078 1.7321 -0.9958 H 1 <0> 0.0831 55 H13 -0.3197 2.5396 -1.5540 H 1 <0> 0.1099 56 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.0784 57 H15 1.0099 1.4631 0.0003 H 1 <0> 0.0721 58 H16 -1.3961 2.4010 1.0067 H 1 <0> 0.0679 59 H17 -1.3086 0.7633 1.6985 H 1 <0> 0.0684 60 H18 0.1925 3.1385 2.4332 H 1 <0> 0.0642 61 H19 1.3077 1.8522 1.9136 H 1 <0> 0.0792 62 H20 0.4566 0.3169 3.5374 H 1 <0> 0.0749 63 H21 -0.9725 1.3298 3.8594 H 1 <0> 0.0804 64 H22 0.3763 2.5642 5.3590 H 1 <0> 0.4079 65 H23 3.0553 2.0380 6.5871 H 1 <0> 0.1213 66 H24 2.5281 3.6116 5.9436 H 1 <0> 0.0948 67 H25 4.4737 3.9312 4.7669 H 1 <0> 0.1011 68 H26 4.6422 2.2027 4.3767 H 1 <0> 0.1247 69 H27 6.5020 4.7541 4.6941 H 1 <0> 0.0798 70 H28 6.6082 3.1198 3.9905 H 1 <0> 0.0878 71 H29 8.9082 3.0647 4.1267 H 1 <0> 0.0720 72 H30 8.9467 4.0332 5.6196 H 1 <0> 0.0863 73 H31 9.1349 5.9902 4.4742 H 1 <0> 0.0669 74 H32 7.9009 5.5108 3.2844 H 1 <0> 0.0695 75 H33 9.4647 4.3956 1.9219 H 1 <0> 0.0679 76 H34 10.6390 4.2195 3.2478 H 1 <0> 0.0647 77 H35 11.3637 6.4408 3.0792 H 1 <0> 0.0784 78 H36 9.8466 6.9864 2.3218 H 1 <0> 0.0837 79 H37 12.1135 5.7514 0.9081 H 1 <0> 0.4089 80 H38 11.5391 5.1097 -1.4513 H 1 <0> 0.0991 81 H39 11.4298 6.8650 -1.7252 H 1 <0> 0.1242 82 H40 8.7824 5.6712 -1.8373 H 1 <0> 0.1214 83 H41 9.8796 4.8305 -2.9587 H 1 <0> 0.1050 84 H42 7.3407 5.5506 -3.4335 H 1 <0> 0.0857 85 H43 8.4092 4.8231 -4.6604 H 1 <0> 0.0800 86 H44 7.2152 6.2953 -6.3835 H 1 <0> 0.0794 87 H45 6.0259 6.6648 -5.1118 H 1 <0> 0.0741 88 H46 9.1954 8.6712 -5.1320 H 1 <0> 0.3966 89 H47 7.3577 2.6736 7.9263 H 1 <0> 0.3960 90 H48 -1.0185 -1.2629 -2.9843 H 1 <0> 0.3969 @BOND 1 1 39 1 2 1 2 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 45 1 7 2 46 1 8 3 4 1 9 3 47 1 10 3 48 1 11 4 5 am 12 4 49 1 13 5 6 2 14 5 7 1 15 7 8 1 16 7 50 1 17 7 51 1 18 8 9 1 19 8 52 1 20 8 53 1 21 9 10 2 22 9 11 am 23 11 12 1 24 11 42 1 25 12 13 1 26 12 54 1 27 12 55 1 28 13 14 1 29 13 56 1 30 13 57 1 31 14 15 1 32 14 58 1 33 14 59 1 34 15 16 1 35 15 60 1 36 15 61 1 37 16 17 1 38 16 62 1 39 16 63 1 40 17 18 am 41 17 64 1 42 18 19 2 43 18 20 1 44 20 21 1 45 20 65 1 46 20 66 1 47 21 22 1 48 21 67 1 49 21 68 1 50 22 23 2 51 22 24 am 52 24 25 1 53 24 41 1 54 25 26 1 55 25 69 1 56 25 70 1 57 26 27 1 58 26 71 1 59 26 72 1 60 27 28 1 61 27 73 1 62 27 74 1 63 28 29 1 64 28 75 1 65 28 76 1 66 29 30 1 67 29 77 1 68 29 78 1 69 30 31 am 70 30 79 1 71 31 32 2 72 31 33 1 73 33 34 1 74 33 80 1 75 33 81 1 76 34 35 1 77 34 82 1 78 34 83 1 79 35 36 2 80 35 37 am 81 37 38 1 82 37 40 1 83 38 39 1 84 38 84 1 85 38 85 1 86 39 86 1 87 39 87 1 88 40 88 1 89 41 89 1 90 42 90 1 @MOLECULE ZINC03878464 35 36 0 0 0 SMALL USER_CHARGES 2-anilino-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 6.6121 -0.4890 2.9496 C.ar 1 <0> -0.1703 2 C2 6.8363 0.8057 2.5187 C.ar 1 <0> -0.0759 3 C3 5.8039 1.5412 1.9706 C.ar 1 <0> -0.1867 4 C4 4.5391 0.9790 1.8525 C.ar 1 <0> 0.2087 5 C5 4.3161 -0.3200 2.2913 C.ar 1 <0> -0.1836 6 C6 5.3543 -1.0517 2.8336 C.ar 1 <0> -0.0752 7 N1 3.4926 1.7202 1.2991 N.pl3 1 <0> -0.7265 8 C7 2.2040 1.0784 1.0275 C.3 1 <0> 0.2909 9 H1 2.3575 0.0130 0.8559 H 1 <0> 0.0842 10 C8 1.5710 1.7097 -0.2153 C.3 1 <0> 0.0445 11 H2 1.4543 2.7822 -0.0598 H 1 <0> 0.0835 12 C9 0.1980 1.0752 -0.4577 C.3 1 <0> 0.0859 13 H3 0.3189 0.0115 -0.6623 H 1 <0> 0.0750 14 C10 -0.6663 1.2614 0.7932 C.3 1 <0> 0.0879 15 H4 -1.6259 0.7647 0.6501 H 1 <0> 0.0845 16 C11 0.0531 0.6475 1.9970 C.3 1 <0> 0.1084 17 H5 0.1785 -0.4236 1.8381 H 1 <0> 0.0834 18 O1 1.3352 1.2603 2.1475 O.3 1 <0> -0.3708 19 C12 -0.7762 0.8822 3.2612 C.3 1 <0> 0.0893 20 O2 -0.1637 0.2112 4.3641 O.3 1 <0> -0.5669 21 O3 -0.8785 2.6556 1.0238 O.3 1 <0> -0.5467 22 O4 -0.4308 1.7083 -1.5739 O.3 1 <0> -0.5573 23 O5 2.4101 1.4800 -1.3490 O.3 1 <0> -0.5572 24 H6 7.4213 -1.0621 3.3776 H 1 <0> 0.1198 25 H7 7.8200 1.2420 2.6104 H 1 <0> 0.1227 26 H8 5.9797 2.5522 1.6339 H 1 <0> 0.1206 27 H9 3.3329 -0.7585 2.2050 H 1 <0> 0.1184 28 H10 5.1826 -2.0631 3.1711 H 1 <0> 0.1218 29 H11 3.6190 2.6600 1.0946 H 1 <0> 0.4021 30 H12 -0.8271 1.9510 3.4690 H 1 <0> 0.0674 31 H13 -1.7833 0.4926 3.1126 H 1 <0> 0.0638 32 H14 -0.6368 0.3169 5.2008 H 1 <0> 0.3840 33 H15 -1.3265 3.1107 0.2976 H 1 <0> 0.3881 34 H16 0.0655 1.6320 -2.4003 H 1 <0> 0.3947 35 H17 3.2972 1.8554 -1.2642 H 1 <0> 0.3874 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 8 9 1 16 8 18 1 17 8 10 1 18 10 11 1 19 10 12 1 20 10 23 1 21 12 13 1 22 12 14 1 23 12 22 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 19 1 30 19 20 1 31 19 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 36 23 35 1 @MOLECULE ZINC01105255 35 36 0 0 0 SMALL USER_CHARGES 2-anilino-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.8427 -0.8495 4.6068 C.ar 1 <0> -0.1738 2 C2 -1.4430 0.3962 4.6188 C.ar 1 <0> -0.0740 3 C3 -1.3970 1.1975 3.4950 C.ar 1 <0> -0.1901 4 C4 -0.7468 0.7509 2.3516 C.ar 1 <0> 0.2144 5 C5 -0.1494 -0.5032 2.3412 C.ar 1 <0> -0.1906 6 C6 -0.1946 -1.2972 3.4702 C.ar 1 <0> -0.0733 7 N1 -0.6989 1.5585 1.2130 N.pl3 1 <0> -0.7467 8 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2809 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1271 10 C8 -0.7519 1.5932 -1.2329 C.3 1 <0> 0.0447 11 H2 -0.2655 1.2084 -2.1293 H 1 <0> 0.0926 12 C9 -0.7161 3.1245 -1.2484 C.3 1 <0> 0.0842 13 H3 -1.2461 3.5117 -0.3781 H 1 <0> 0.0685 14 C10 0.7425 3.5906 -1.2094 C.3 1 <0> 0.0884 15 H4 0.7759 4.6792 -1.1644 H 1 <0> 0.0812 16 C11 1.4239 3.0061 0.0306 C.3 1 <0> 0.1018 17 H5 0.9321 3.3831 0.9273 H 1 <0> 0.0831 18 O1 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3576 19 C12 2.8973 3.4180 0.0450 C.3 1 <0> 0.0888 20 O2 3.5053 2.9703 1.2583 O.3 1 <0> -0.5657 21 O3 1.4205 3.1403 -2.3839 O.3 1 <0> -0.5465 22 O4 -1.3399 3.6052 -2.4408 O.3 1 <0> -0.5582 23 O5 -2.1091 1.1476 -1.1959 O.3 1 <0> -0.5550 24 H6 -0.8798 -1.4740 5.4872 H 1 <0> 0.1188 25 H7 -1.9486 0.7427 5.5080 H 1 <0> 0.1212 26 H8 -1.8658 2.1704 3.5052 H 1 <0> 0.1178 27 H9 0.3531 -0.8552 1.4524 H 1 <0> 0.1195 28 H10 0.2733 -2.2706 3.4642 H 1 <0> 0.1212 29 H11 -1.1199 2.4323 1.2201 H 1 <0> 0.3957 30 H12 3.4089 2.9674 -0.8055 H 1 <0> 0.0672 31 H13 2.9718 4.5035 -0.0197 H 1 <0> 0.0611 32 H14 4.4421 3.1972 1.3359 H 1 <0> 0.3831 33 H15 1.0413 3.4729 -3.2090 H 1 <0> 0.3880 34 H16 -2.2673 3.3467 -2.5312 H 1 <0> 0.3942 35 H17 -2.2069 0.1857 -1.1795 H 1 <0> 0.3879 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 29 1 15 8 9 1 16 8 18 1 17 8 10 1 18 10 11 1 19 10 12 1 20 10 23 1 21 12 13 1 22 12 14 1 23 12 22 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 19 1 30 19 20 1 31 19 30 1 32 19 31 1 33 20 32 1 34 21 33 1 35 22 34 1 36 23 35 1 @MOLECULE ZINC08214699 6 5 0 0 0 SMALL USER_CHARGES 1,1,2-trichloroethylene @ATOM 1 C1 -1.1686 2.3734 0.0205 C.2 1 <0> -0.0773 2 C2 -0.0215 1.7317 0.0116 C.2 1 <0> -0.0419 3 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0090 4 Cl2 1.4700 2.6201 0.0021 Cl 1 <0> -0.0152 5 Cl3 -1.1921 4.1092 0.0300 Cl 1 <0> -0.0364 6 H1 -2.0964 1.8207 0.0219 H 1 <0> 0.1798 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 4 1 @MOLECULE ZINC13512214 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1121 2 C2 1.1693 2.0887 0.0021 C.ar 1 <0> -0.1122 3 C3 2.3791 1.4201 -0.0135 C.ar 1 <0> -0.1313 4 C4 2.4050 0.0347 -0.0212 C.ar 1 <0> 0.0786 5 C5 1.2113 -0.6805 -0.0132 C.ar 1 <0> 0.0786 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1313 7 O1 1.2315 -2.0402 -0.0212 O.3 1 <0> -0.4886 8 O2 3.5943 -0.6246 -0.0370 O.3 1 <0> -0.4886 9 H1 -0.9598 1.9042 0.0260 H 1 <0> 0.1315 10 H2 1.1505 3.1686 0.0081 H 1 <0> 0.1315 11 H3 3.3041 1.9775 -0.0201 H 1 <0> 0.1339 12 H4 -0.9258 -0.5568 0.0083 H 1 <0> 0.1339 13 H5 1.2463 -2.4385 0.8599 H 1 <0> 0.3880 14 H6 3.9474 -0.8200 0.8417 H 1 <0> 0.3880 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC00896409 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1875 1.6940 0.0376 C.3 1 <0> -0.0123 2 C2 0.0169 0.1783 -0.0036 C.3 1 <0> 0.0464 3 O1 0.7520 -0.2348 1.1501 O.3 1 <0> -0.5758 4 N1 1.1166 2.3662 -0.0359 N.4 1 <0> -0.3806 5 C3 1.7255 2.1115 -1.3483 C.3 1 <0> -0.0120 6 C4 3.1439 2.6846 -1.3722 C.3 1 <0> 0.0465 7 O2 3.9504 2.0002 -0.4114 O.3 1 <0> -0.5754 8 C5 0.9331 3.8122 0.1465 C.3 1 <0> -0.0119 9 C6 0.4155 4.0864 1.5599 C.3 1 <0> 0.0462 10 O3 1.4106 3.7083 2.5133 O.3 1 <0> -0.5756 11 H1 -0.8026 2.0008 -0.8084 H 1 <0> 0.1421 12 H2 -0.6858 1.9683 0.9674 H 1 <0> 0.1374 13 H3 -0.9530 -0.3190 -0.0138 H 1 <0> 0.0945 14 H4 0.5717 -0.0892 -0.9029 H 1 <0> 0.0706 15 H5 0.9188 -1.1864 1.1902 H 1 <0> 0.4083 16 H6 1.7646 1.0372 -1.5284 H 1 <0> 0.1374 17 H7 1.1277 2.5886 -2.1249 H 1 <0> 0.1421 18 H8 3.5722 2.5529 -2.3659 H 1 <0> 0.0946 19 H9 3.1109 3.7465 -1.1286 H 1 <0> 0.0705 20 H10 4.8422 2.3621 -0.3173 H 1 <0> 0.4079 21 H11 1.8869 4.3203 0.0039 H 1 <0> 0.1372 22 H12 0.2120 4.1818 -0.5826 H 1 <0> 0.1421 23 H13 0.1952 5.1485 1.6665 H 1 <0> 0.0945 24 H14 -0.4919 3.5079 1.7331 H 1 <0> 0.0707 25 H15 1.1501 3.8548 3.4329 H 1 <0> 0.4081 26 H16 1.7201 2.0095 0.6898 H 1 <0> 0.4463 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 15 1 9 4 5 1 10 4 8 1 11 4 26 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 1 16 6 18 1 17 6 19 1 18 7 20 1 19 8 9 1 20 8 21 1 21 8 22 1 22 9 10 1 23 9 23 1 24 9 24 1 25 10 25 1 @MOLECULE ZINC05763835 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0955 1.6387 -0.1425 C.3 1 <0> -0.1535 2 C2 -0.1189 0.1089 -0.1465 C.3 1 <0> -0.0667 3 H1 -1.1500 -0.2406 -0.2011 H 1 <0> 0.0906 4 C3 0.6641 -0.4129 -1.3531 C.3 1 <0> -0.1079 5 C4 0.7400 -1.9409 -1.2817 C.3 1 <0> -0.0801 6 H2 -0.2634 -2.3608 -1.2111 H 1 <0> 0.0868 7 C5 1.5654 -2.3428 -0.0508 C.3 1 <0> -0.0650 8 H3 2.5409 -1.8596 -0.1047 H 1 <0> 0.0728 9 C6 1.7634 -3.8536 0.0299 C.3 1 <0> -0.1256 10 C7 2.3629 -4.4186 -1.2676 C.3 1 <0> -0.0931 11 C8 1.4246 -4.0375 -2.3967 C.3 1 <0> -0.0421 12 C9 1.4414 -2.4775 -2.5162 C.3 1 <0> -0.0750 13 H4 2.4650 -2.1056 -2.5619 H 1 <0> 0.0838 14 C10 0.7149 -2.2499 -3.8467 C.3 1 <0> -0.1131 15 C11 1.3102 -3.3553 -4.7609 C.3 1 <0> -0.1454 16 C12 1.8234 -4.4948 -3.7961 C.3 1 <0> 0.0950 17 C13 1.1505 -5.8012 -4.1301 C.2 1 <0> 0.3391 18 O1 0.1126 -5.8053 -4.7474 O.2 1 <0> -0.4444 19 C14 1.7729 -7.1025 -3.6938 C.3 1 <0> -0.2075 20 O2 3.2431 -4.6305 -3.8867 O.3 1 <0> -0.5350 21 C15 0.0075 -4.5186 -2.0780 C.3 1 <0> -0.1608 22 C16 0.8464 -1.8742 1.2204 C.3 1 <0> -0.0287 23 C17 0.5287 -0.4132 1.1231 C.2 1 <0> -0.0147 24 C18 0.7767 0.4621 2.0971 C.2 1 <0> -0.2488 25 C19 1.3866 0.0102 3.3523 C.2 1 <0> 0.3878 26 O3 1.9694 0.7759 4.0913 O.2 1 <0> -0.4586 27 C20 1.2497 -1.4644 3.6776 C.3 1 <0> -0.1686 28 C21 1.6820 -2.2477 2.4321 C.3 1 <0> -0.1039 29 C22 -0.4839 -2.6243 1.3132 C.3 1 <0> -0.1515 30 H5 0.9362 1.9861 -0.0878 H 1 <0> 0.0608 31 H6 -0.5565 2.0116 -1.0571 H 1 <0> 0.0620 32 H7 -0.6495 2.0083 0.7204 H 1 <0> 0.0616 33 H8 0.1581 -0.1159 -2.2717 H 1 <0> 0.0720 34 H9 1.6717 0.0027 -1.3407 H 1 <0> 0.0670 35 H10 2.4334 -4.0804 0.8592 H 1 <0> 0.0672 36 H11 0.7998 -4.3291 0.2128 H 1 <0> 0.0731 37 H12 3.3479 -3.9854 -1.4410 H 1 <0> 0.0752 38 H13 2.4402 -5.5037 -1.1992 H 1 <0> 0.0646 39 H14 -0.3600 -2.3855 -3.7273 H 1 <0> 0.0715 40 H15 0.9381 -1.2595 -4.2435 H 1 <0> 0.0714 41 H16 0.5391 -3.7481 -5.4236 H 1 <0> 0.0831 42 H17 2.1369 -2.9520 -5.3457 H 1 <0> 0.0771 43 H18 1.3980 -7.3714 -2.7063 H 1 <0> 0.0967 44 H19 1.5144 -7.8858 -4.4063 H 1 <0> 0.0848 45 H20 2.8565 -6.9914 -3.6532 H 1 <0> 0.0928 46 H21 3.5559 -4.9192 -4.7550 H 1 <0> 0.3786 47 H22 -0.3201 -4.0835 -1.1339 H 1 <0> 0.0796 48 H23 -0.6689 -4.2093 -2.8748 H 1 <0> 0.0651 49 H24 0.0022 -5.6056 -1.9983 H 1 <0> 0.0534 50 H25 0.5289 1.5046 1.9620 H 1 <0> 0.1412 51 H26 1.8961 -1.7202 4.5171 H 1 <0> 0.0916 52 H27 0.2131 -1.6949 3.9235 H 1 <0> 0.0995 53 H28 1.5672 -3.3138 2.6280 H 1 <0> 0.0830 54 H29 2.7302 -2.0377 2.2193 H 1 <0> 0.0696 55 H30 -0.2938 -3.6965 1.3613 H 1 <0> 0.0693 56 H31 -1.0168 -2.3092 2.2104 H 1 <0> 0.0587 57 H32 -1.0888 -2.4015 0.4342 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 23 1 7 2 4 1 8 4 5 1 9 4 33 1 10 4 34 1 11 5 6 1 12 5 12 1 13 5 7 1 14 7 8 1 15 7 9 1 16 7 22 1 17 9 10 1 18 9 35 1 19 9 36 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 16 1 24 11 12 1 25 11 21 1 26 12 13 1 27 12 14 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 17 1 35 16 20 1 36 17 18 2 37 17 19 1 38 19 43 1 39 19 44 1 40 19 45 1 41 20 46 1 42 21 47 1 43 21 48 1 44 21 49 1 45 22 28 1 46 22 23 1 47 22 29 1 48 23 24 2 49 24 25 1 50 24 50 1 51 25 26 2 52 25 27 1 53 27 28 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC08221057 10 9 0 0 0 SMALL USER_CHARGES methyldisulfanylmethane @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1352 2 S1 -0.8618 1.6708 1.5005 S.3 1 <0> -0.1487 3 S2 0.2557 0.9051 3.0391 S.3 1 <0> -0.1486 4 C2 1.5825 2.1212 3.2654 C.3 1 <0> -0.1353 5 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0888 6 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0823 7 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.1127 8 H4 2.1576 2.2072 2.3435 H 1 <0> 0.0823 9 H5 1.1491 3.0896 3.5150 H 1 <0> 0.0888 10 H6 2.2382 1.7973 4.0737 H 1 <0> 0.1127 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 3 4 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE ZINC00164513 16 16 0 0 0 SMALL USER_CHARGES 4-nitrobenzaldehyde @ATOM 1 C1 -2.5024 1.2147 0.0147 C.ar 1 <0> -0.0624 2 C2 -3.7017 1.8951 0.0295 C.ar 1 <0> -0.0665 3 C3 -3.7162 3.2791 0.0371 C.ar 1 <0> -0.0173 4 C4 -2.5293 3.9909 0.0358 C.ar 1 <0> -0.0681 5 C5 -1.3219 3.3251 0.0264 C.ar 1 <0> -0.0682 6 C6 -1.2987 1.9268 0.0187 C.ar 1 <0> -0.1419 7 C7 -0.0144 1.2083 0.0087 C.2 1 <0> 0.3795 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4382 9 N1 -5.0079 4.0016 0.0472 N.pl3 1 <0> 0.0206 10 O2 -5.0244 5.2195 0.0543 O.2 1 <0> -0.1492 11 O3 -6.0543 3.3783 0.0485 O.3 1 <0> -0.1498 12 H1 -2.4927 0.1348 0.0043 H 1 <0> 0.1578 13 H2 -4.6320 1.3467 0.0306 H 1 <0> 0.1608 14 H3 -2.5488 5.0707 0.0417 H 1 <0> 0.1617 15 H4 -0.3965 3.8819 0.0254 H 1 <0> 0.1596 16 H5 0.9135 1.7610 0.0028 H 1 <0> 0.1219 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC00159828 14 14 0 0 0 SMALL USER_CHARGES 4-fluorobenzoic acid @ATOM 1 C1 -1.3244 3.3280 0.0322 C.ar 1 <0> -0.0514 2 C2 -2.5302 3.9956 0.0352 C.ar 1 <0> -0.1712 3 C3 -3.7200 3.2835 0.0370 C.ar 1 <0> 0.0839 4 C4 -3.7042 1.8969 0.0299 C.ar 1 <0> -0.1705 5 C5 -2.5043 1.2189 0.0206 C.ar 1 <0> -0.0604 6 C6 -1.3025 1.9312 0.0187 C.ar 1 <0> -0.1236 7 C7 -0.0144 1.2107 0.0087 C.2 1 <0> 0.4896 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6292 9 F1 -4.8990 3.9430 0.0452 F 1 <0> -0.1503 10 H1 -0.3983 3.8836 0.0357 H 1 <0> 0.1408 11 H2 -2.5483 5.0755 0.0408 H 1 <0> 0.1289 12 H3 -4.6339 1.3473 0.0313 H 1 <0> 0.1286 13 H4 -2.4932 0.1390 0.0143 H 1 <0> 0.1369 14 O2 1.1431 1.9001 0.0013 O.co2 1 <0> -0.7520 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC03861770 18 17 0 0 0 SMALL USER_CHARGES 2-(amidino-methyl-amino)acetic acid @ATOM 1 H1 -0.5772 3.6824 0.0248 H 1 <0> 0.4411 2 C1 -0.9507 1.6802 0.0157 C.cat 1 <0> 0.7305 3 N1 0.3583 1.2600 0.0072 N.pl3 1 <0> -0.8095 4 N2 -1.9691 0.7567 0.0155 N.pl3 1 <0> -0.5528 5 C2 -3.3641 1.2044 0.0245 C.3 1 <0> 0.0712 6 C3 -1.6596 -0.6753 0.0062 C.3 1 <0> 0.0472 7 C4 -1.5466 -1.1740 1.4238 C.2 1 <0> 0.4410 8 O1 -1.7082 -0.4115 2.3471 O.co2 1 <0> -0.6198 9 H2 0.5634 0.3119 0.0010 H 1 <0> 0.4382 10 H3 1.0769 1.9116 0.0033 H 1 <0> 0.4294 11 H4 -3.7148 1.3211 -1.0008 H 1 <0> 0.0827 12 H5 -3.9796 0.4653 0.5372 H 1 <0> 0.1058 13 H6 -3.4355 2.1600 0.5439 H 1 <0> 0.0788 14 H7 -2.4551 -1.2157 -0.5068 H 1 <0> 0.1159 15 H8 -0.7153 -0.8394 -0.5131 H 1 <0> 0.0943 16 N3 -1.2968 2.9593 0.0243 N.pl3 1 <0> -0.8101 17 H9 -2.2892 3.2226 0.0305 H 1 <0> 0.4480 18 O2 -1.2666 -2.4652 1.6607 O.co2 1 <0> -0.7319 @BOND 1 1 16 1 2 2 3 1 3 2 4 1 4 2 16 2 5 3 9 1 6 3 10 1 7 4 5 1 8 4 6 1 9 5 11 1 10 5 12 1 11 5 13 1 12 6 7 1 13 6 14 1 14 6 15 1 15 7 8 2 16 7 18 1 17 16 17 1 @MOLECULE ZINC03861771 17 16 0 0 0 SMALL USER_CHARGES 2-amino-3-methylsulfanyl-propanoic acid @ATOM 1 C1 0.0725 1.0239 -2.8490 C.3 1 <0> -0.1055 2 S1 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.2902 3 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0960 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0047 5 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1473 6 C4 0.0000 1.0800 2.4877 C.2 1 <0> 0.4576 7 O1 0.7544 1.8127 3.0826 O.co2 1 <0> -0.6092 8 H2 1.0933 1.4025 -2.7967 H 1 <0> 0.0838 9 H3 0.0855 -0.0647 -2.7949 H 1 <0> 0.0877 10 H4 -0.3829 1.3356 -3.7889 H 1 <0> 0.1099 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1282 12 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1023 13 H7 0.1882 3.4225 1.2680 H 1 <0> 0.4351 14 H8 -1.2872 3.4067 0.5005 H 1 <0> 0.4244 15 O2 -0.1888 -0.1786 2.9142 O.co2 1 <0> -0.6942 16 N1 -0.7603 3.0522 1.2970 N.4 1 <0> -0.6244 17 H9 -1.2147 3.3623 2.1640 H 1 <0> 0.4388 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 3 4 1 7 3 11 1 8 3 12 1 9 4 5 1 10 4 6 1 11 4 16 1 12 6 7 2 13 6 15 1 14 13 16 1 15 14 16 1 16 16 17 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3259 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4530 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0112 4 H1 1.3211 2.6067 -0.8866 H 1 <0> 0.1417 5 C3 1.3614 2.8485 1.2537 C.3 1 <0> 0.0559 6 H2 0.5759 3.6035 1.2216 H 1 <0> 0.1189 7 C4 2.7273 3.5357 1.3088 C.3 1 <0> 0.0728 8 H3 3.5129 2.7807 1.3409 H 1 <0> 0.1130 9 C5 2.8083 4.4096 2.5620 C.3 1 <0> 0.0088 10 H4 2.7676 3.7775 3.4490 H 1 <0> 0.1020 11 C6 4.1031 5.1808 2.5538 C.2 1 <0> 0.4805 12 O2 4.0877 6.3970 2.4684 O.co2 1 <0> -0.6864 13 O3 5.1659 4.5886 2.6325 O.co2 1 <0> -0.6930 14 O4 1.7098 5.3234 2.5774 O.3 1 <0> -0.5534 15 O5 2.8975 4.3511 0.1476 O.3 1 <0> -0.5403 16 O6 1.1913 2.0331 2.4148 O.3 1 <0> -0.5467 17 O7 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5341 18 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.1005 19 H6 1.6825 5.9186 1.8158 H 1 <0> 0.3642 20 H7 2.2319 5.0463 0.0542 H 1 <0> 0.3647 21 H8 1.8569 1.3379 2.5082 H 1 <0> 0.3730 22 H9 2.4062 0.4657 0.7467 H 1 <0> 0.3738 @BOND 1 1 2 2 2 1 3 1 3 1 18 1 4 3 4 1 5 3 5 1 6 3 17 1 7 5 6 1 8 5 7 1 9 5 16 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 19 1 19 15 20 1 20 16 21 1 21 17 22 1 @MOLECULE ZINC40165426 107 106 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -11.9584 -12.4642 1.5321 C.3 1 <0> -0.1543 2 C2 -10.4616 -12.1943 1.3654 C.3 1 <0> -0.1261 3 C3 -9.7065 -12.7421 2.5781 C.3 1 <0> -0.1213 4 C4 -8.2097 -12.4722 2.4114 C.3 1 <0> -0.1212 5 C5 -7.4546 -13.0200 3.6241 C.3 1 <0> -0.1207 6 C6 -5.9578 -12.7501 3.4574 C.3 1 <0> -0.1206 7 C7 -5.2027 -13.2978 4.6701 C.3 1 <0> -0.1205 8 C8 -3.7059 -13.0279 4.5034 C.3 1 <0> -0.1206 9 C9 -2.9508 -13.5757 5.7161 C.3 1 <0> -0.1205 10 C10 -1.4540 -13.3058 5.5494 C.3 1 <0> -0.1206 11 C11 -0.6988 -13.8536 6.7621 C.3 1 <0> -0.1203 12 C12 0.7979 -13.5837 6.5954 C.3 1 <0> -0.1201 13 C13 1.5531 -14.1314 7.8081 C.3 1 <0> -0.1199 14 C14 3.0498 -13.8615 7.6414 C.3 1 <0> -0.1152 15 C15 3.8050 -14.4093 8.8541 C.3 1 <0> -0.1527 16 C16 5.3017 -14.1394 8.6874 C.3 1 <0> 0.1074 17 H1 5.6425 -14.5550 7.7391 H 1 <0> 0.1112 18 C17 6.0693 -14.7953 9.8370 C.3 1 <0> 0.1167 19 H2 5.7029 -14.4065 10.7871 H 1 <0> 0.0999 20 C18 7.5605 -14.4820 9.6988 C.3 1 <0> 0.0682 21 O1 8.0178 -14.9003 8.4112 O.3 1 <0> -0.5690 22 N1 5.8690 -16.2459 9.7930 N.am 1 <0> -0.7176 23 C19 5.9950 -16.9779 10.9176 C.2 1 <0> 0.5139 24 O2 6.2742 -16.4358 11.9660 O.2 1 <0> -0.5407 25 C20 5.7889 -18.4701 10.8724 C.3 1 <0> -0.1408 26 C21 5.9887 -19.0552 12.2719 C.3 1 <0> -0.1043 27 C22 5.7795 -20.5701 12.2260 C.3 1 <0> -0.1202 28 C23 5.9793 -21.1552 13.6255 C.3 1 <0> -0.1204 29 C24 5.7701 -22.6701 13.5796 C.3 1 <0> -0.1200 30 C25 5.9699 -23.2552 14.9791 C.3 1 <0> -0.1210 31 C26 5.7607 -24.7701 14.9332 C.3 1 <0> -0.1203 32 C27 5.9605 -25.3552 16.3327 C.3 1 <0> -0.1208 33 C28 5.7513 -26.8701 16.2868 C.3 1 <0> -0.1204 34 C29 5.9511 -27.4552 17.6864 C.3 1 <0> -0.1207 35 C30 5.7419 -28.9701 17.6405 C.3 1 <0> -0.1206 36 C31 5.9417 -29.5552 19.0400 C.3 1 <0> -0.1212 37 C32 5.7325 -31.0701 18.9941 C.3 1 <0> -0.1212 38 C33 5.9323 -31.6552 20.3936 C.3 1 <0> -0.1262 39 C34 5.7231 -33.1701 20.3477 C.3 1 <0> -0.1543 40 O3 5.5360 -12.7298 8.7013 O.3 1 <0> -0.5482 41 H3 -12.3177 -11.9728 2.4362 H 1 <0> 0.0533 42 H4 -12.4963 -12.0740 0.6681 H 1 <0> 0.0535 43 H5 -12.1274 -13.5382 1.6106 H 1 <0> 0.0533 44 H6 -10.1023 -12.6857 0.4613 H 1 <0> 0.0603 45 H7 -10.2926 -11.1204 1.2869 H 1 <0> 0.0603 46 H8 -10.0658 -12.2507 3.4822 H 1 <0> 0.0605 47 H9 -9.8755 -13.8160 2.6566 H 1 <0> 0.0605 48 H10 -7.8504 -12.9636 1.5073 H 1 <0> 0.0605 49 H11 -8.0407 -11.3982 2.3329 H 1 <0> 0.0605 50 H12 -7.8139 -12.5285 4.5282 H 1 <0> 0.0604 51 H13 -7.6236 -14.0939 3.7026 H 1 <0> 0.0604 52 H14 -5.5985 -13.2415 2.5533 H 1 <0> 0.0604 53 H15 -5.7888 -11.6761 3.3789 H 1 <0> 0.0604 54 H16 -5.5620 -12.8064 5.5742 H 1 <0> 0.0603 55 H17 -5.3717 -14.3718 4.7486 H 1 <0> 0.0602 56 H18 -3.3466 -13.5193 3.5993 H 1 <0> 0.0604 57 H19 -3.5369 -11.9540 4.4249 H 1 <0> 0.0604 58 H20 -3.3101 -13.0843 6.6202 H 1 <0> 0.0602 59 H21 -3.1197 -14.6497 5.7946 H 1 <0> 0.0601 60 H22 -1.0947 -13.7972 4.6453 H 1 <0> 0.0604 61 H23 -1.2850 -12.2318 5.4709 H 1 <0> 0.0605 62 H24 -1.0582 -13.3621 7.6662 H 1 <0> 0.0600 63 H25 -0.8678 -14.9275 6.8406 H 1 <0> 0.0599 64 H26 1.1572 -14.0751 5.6913 H 1 <0> 0.0608 65 H27 0.9669 -12.5097 6.5169 H 1 <0> 0.0612 66 H28 1.1937 -13.6400 8.7122 H 1 <0> 0.0597 67 H29 1.3841 -15.2054 7.8866 H 1 <0> 0.0593 68 H30 3.4091 -14.3529 6.7373 H 1 <0> 0.0616 69 H31 3.2188 -12.7876 7.5629 H 1 <0> 0.0690 70 H32 3.4456 -13.9179 9.7582 H 1 <0> 0.0658 71 H33 3.6360 -15.4833 8.9326 H 1 <0> 0.0721 72 H34 7.7181 -13.4091 9.8094 H 1 <0> 0.0596 73 H35 8.1164 -15.0125 10.4718 H 1 <0> 0.0494 74 H36 8.9570 -14.7322 8.2536 H 1 <0> 0.3810 75 H37 5.6457 -16.6795 8.9545 H 1 <0> 0.4037 76 H38 4.7774 -18.6869 10.5289 H 1 <0> 0.0935 77 H39 6.5090 -18.9157 10.1861 H 1 <0> 0.0941 78 H40 7.0002 -18.8383 12.6153 H 1 <0> 0.0690 79 H41 5.2686 -18.6096 12.9582 H 1 <0> 0.0692 80 H42 4.7680 -20.7870 11.8825 H 1 <0> 0.0620 81 H43 6.4996 -21.0157 11.5397 H 1 <0> 0.0620 82 H44 6.9908 -20.9383 13.9690 H 1 <0> 0.0618 83 H45 5.2592 -20.7096 14.3118 H 1 <0> 0.0619 84 H46 4.7586 -22.8870 13.2362 H 1 <0> 0.0605 85 H47 6.4902 -23.1157 12.8933 H 1 <0> 0.0605 86 H48 6.9814 -23.0383 15.3226 H 1 <0> 0.0606 87 H49 5.2498 -22.8096 15.6654 H 1 <0> 0.0606 88 H50 4.7492 -24.9870 14.5898 H 1 <0> 0.0602 89 H51 6.4808 -25.2157 14.2469 H 1 <0> 0.0602 90 H52 6.9720 -25.1383 16.6762 H 1 <0> 0.0604 91 H53 5.2404 -24.9096 17.0191 H 1 <0> 0.0604 92 H54 4.7398 -27.0870 15.9434 H 1 <0> 0.0602 93 H55 6.4714 -27.3157 15.6005 H 1 <0> 0.0603 94 H56 6.9626 -27.2383 18.0298 H 1 <0> 0.0604 95 H57 5.2310 -27.0096 18.3727 H 1 <0> 0.0604 96 H58 4.7304 -29.1870 17.2970 H 1 <0> 0.0604 97 H59 6.4620 -29.4157 16.9542 H 1 <0> 0.0603 98 H60 6.9532 -29.3384 19.3834 H 1 <0> 0.0605 99 H61 5.2216 -29.1096 19.7263 H 1 <0> 0.0605 100 H62 4.7210 -31.2870 18.6506 H 1 <0> 0.0605 101 H63 6.4526 -31.5157 18.3078 H 1 <0> 0.0605 102 H64 6.9438 -31.4384 20.7371 H 1 <0> 0.0603 103 H65 5.2122 -31.2096 21.0799 H 1 <0> 0.0602 104 H66 6.4432 -33.6157 19.6614 H 1 <0> 0.0533 105 H67 5.8655 -33.5870 21.3447 H 1 <0> 0.0534 106 H68 4.7116 -33.3870 20.0043 H 1 <0> 0.0533 107 H69 5.2470 -12.2910 9.5131 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 1 12 4 48 1 13 4 49 1 14 5 6 1 15 5 50 1 16 5 51 1 17 6 7 1 18 6 52 1 19 6 53 1 20 7 8 1 21 7 54 1 22 7 55 1 23 8 9 1 24 8 56 1 25 8 57 1 26 9 10 1 27 9 58 1 28 9 59 1 29 10 11 1 30 10 60 1 31 10 61 1 32 11 12 1 33 11 62 1 34 11 63 1 35 12 13 1 36 12 64 1 37 12 65 1 38 13 14 1 39 13 66 1 40 13 67 1 41 14 15 1 42 14 68 1 43 14 69 1 44 15 16 1 45 15 70 1 46 15 71 1 47 16 17 1 48 16 18 1 49 16 40 1 50 18 19 1 51 18 20 1 52 18 22 1 53 20 21 1 54 20 72 1 55 20 73 1 56 21 74 1 57 22 23 am 58 22 75 1 59 23 24 2 60 23 25 1 61 25 26 1 62 25 76 1 63 25 77 1 64 26 27 1 65 26 78 1 66 26 79 1 67 27 28 1 68 27 80 1 69 27 81 1 70 28 29 1 71 28 82 1 72 28 83 1 73 29 30 1 74 29 84 1 75 29 85 1 76 30 31 1 77 30 86 1 78 30 87 1 79 31 32 1 80 31 88 1 81 31 89 1 82 32 33 1 83 32 90 1 84 32 91 1 85 33 34 1 86 33 92 1 87 33 93 1 88 34 35 1 89 34 94 1 90 34 95 1 91 35 36 1 92 35 96 1 93 35 97 1 94 36 37 1 95 36 98 1 96 36 99 1 97 37 38 1 98 37 100 1 99 37 101 1 100 38 39 1 101 38 102 1 102 38 103 1 103 39 104 1 104 39 105 1 105 39 106 1 106 40 107 1 @MOLECULE ZINC13542454 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1726 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0765 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.6470 4 C3 0.8288 -1.8168 -1.4281 C.cat 1 <0> 0.7356 5 N2 1.4518 -2.2466 -2.5120 N.pl3 1 <0> -0.6140 6 C4 1.5914 -3.5556 -2.7349 C.2 1 <0> 0.6755 7 N3 1.1088 -4.4439 -1.8743 N.2 1 <0> -0.5745 8 C5 0.4759 -4.0384 -0.7718 C.2 1 <0> 0.6704 9 N4 0.3319 -2.7185 -0.5318 N.am 1 <0> -0.6358 10 O1 0.0333 -4.8564 0.0167 O.2 1 <0> -0.4435 11 N5 2.2405 -3.9875 -3.8662 N.pl3 1 <0> -0.7713 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0783 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0783 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1042 15 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1059 16 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1059 17 H6 1.0417 0.1622 -1.8418 H 1 <0> 0.4434 18 H7 2.5946 -3.3426 -4.4982 H 1 <0> 0.4304 19 H8 2.3446 -4.9374 -4.0328 H 1 <0> 0.4524 20 H9 -0.1236 -2.4132 0.2684 H 1 <0> 0.4496 21 H10 1.8090 -1.6078 -3.1486 H 1 <0> 0.4524 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 4 9 1 11 4 5 2 12 5 6 1 13 5 21 1 14 6 7 2 15 6 11 1 16 7 8 1 17 8 9 am 18 8 10 2 19 9 20 1 20 11 18 1 21 11 19 1 @MOLECULE ZINC18056386 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5236 0.0104 C.3 1 <0> -0.1204 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0852 3 C3 -1.3762 -0.5659 0.1873 C.2 1 <0> -0.1409 4 C4 -2.3716 0.1180 0.7461 C.2 1 <0> -0.0013 5 O1 -3.5933 -0.4628 0.8877 O.3 1 <0> -0.4748 6 C5 -2.1609 1.4973 1.2124 C.2 1 <0> 0.3693 7 O2 -3.0955 2.2009 1.5335 O.2 1 <0> -0.4511 8 C6 -0.7362 2.0083 1.2783 C.3 1 <0> -0.1610 9 H1 1.0035 1.9021 0.0027 H 1 <0> 0.0852 10 H2 -0.5482 1.8859 -0.8707 H 1 <0> 0.0718 11 H3 0.4043 -0.3507 -0.9499 H 1 <0> 0.0870 12 H4 0.6426 -0.3572 0.8102 H 1 <0> 0.0873 13 H5 -4.2542 0.1076 1.3034 H 1 <0> 0.4006 14 H6 -1.5701 -1.5736 -0.1494 H 1 <0> 0.1266 15 H7 -0.2388 1.6082 2.1618 H 1 <0> 0.1079 16 H8 -0.7343 3.0978 1.3120 H 1 <0> 0.0989 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 8 1 5 2 11 1 6 2 12 1 7 2 3 1 8 3 14 1 9 3 4 2 10 4 5 1 11 4 6 1 12 5 13 1 13 6 7 2 14 6 8 1 15 8 16 1 16 8 15 1 @MOLECULE ZINC13431045 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3307 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2330 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5114 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6736 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5602 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6267 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5062 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8236 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2925 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1139 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0455 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0895 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0440 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0862 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0876 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.1013 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3437 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1502 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7665 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.2819 21 O4 2.6466 8.0585 1.4468 O.2 1 <0> -1.1152 22 O5 5.0499 8.6223 0.9255 O.3 1 <0> -1.1299 23 O6 3.3077 8.6489 -0.9722 O.3 1 <0> -1.0909 24 P2 2.5902 10.0485 -1.3161 P.3 1 <0> 2.2110 25 O7 1.4740 10.3376 -0.2553 O.2 1 <0> -1.1920 26 O8 3.6511 11.2008 -1.2850 O.3 1 <0> -1.2039 27 O9 1.9470 9.9691 -2.7424 O.3 1 <0> -1.2037 28 O10 4.7018 3.5050 2.9161 O.3 1 <0> -0.5228 29 O11 3.5603 1.3120 2.2948 O.3 1 <0> -0.5320 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1551 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1892 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4129 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4058 34 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0682 35 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0658 36 H11 4.9280 2.8878 3.6253 H 1 <0> 0.3667 37 H12 4.0220 1.0815 3.1126 H 1 <0> 0.3734 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 36 1 38 29 37 1 @MOLECULE ZINC13431047 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3259 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2179 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5249 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6556 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5201 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6178 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5007 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8238 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2981 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1212 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> 0.0332 12 H2 4.2748 0.7441 1.5731 H 1 <0> 0.0999 13 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0521 14 H3 6.5681 1.4542 1.3602 H 1 <0> 0.0888 15 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0940 16 H4 6.1999 0.5817 -0.7673 H 1 <0> 0.1093 17 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3283 18 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1368 19 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7639 20 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2842 21 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1177 22 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1314 23 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0913 24 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2122 25 O7 7.0057 3.9272 -7.2414 O.2 1 <0> -1.1929 26 O8 8.9059 2.2216 -7.4013 O.3 1 <0> -1.2044 27 O9 6.5023 1.5105 -7.9133 O.3 1 <0> -1.2043 28 O10 6.1730 3.4424 0.8861 O.3 1 <0> -0.5278 29 O11 4.0349 2.6728 2.3271 O.3 1 <0> -0.5488 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1519 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1756 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4101 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4085 34 H9 6.1673 3.5352 -1.5423 H 1 <0> 0.0614 35 H10 7.6415 2.6164 -1.1541 H 1 <0> 0.0602 36 H11 6.1320 3.7953 1.7854 H 1 <0> 0.3715 37 H12 4.5087 2.5170 3.1555 H 1 <0> 0.3801 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 36 1 38 29 37 1 @MOLECULE ZINC13431048 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3262 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2219 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5288 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6533 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5221 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6268 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5049 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8223 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2970 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1127 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> 0.0399 12 H2 3.7727 1.6652 2.1200 H 1 <0> 0.0849 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0487 14 H3 6.3227 2.7983 0.9576 H 1 <0> 0.0904 15 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0876 16 H4 5.2399 4.4019 -0.2732 H 1 <0> 0.1018 17 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3433 18 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1469 19 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7659 20 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2818 21 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1160 22 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1297 23 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0909 24 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2112 25 O7 0.6732 9.9000 1.3594 O.2 1 <0> -1.1922 26 O8 2.5894 11.2322 0.3112 O.3 1 <0> -1.2040 27 O9 0.8725 10.0675 -1.1857 O.3 1 <0> -1.2037 28 O10 5.4577 3.3962 2.7499 O.3 1 <0> -0.5339 29 O11 5.1988 0.5735 1.0659 O.3 1 <0> -0.5202 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1573 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1921 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4135 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4062 34 H9 3.5994 4.9998 2.2325 H 1 <0> 0.0607 35 H10 5.2293 5.6454 1.9242 H 1 <0> 0.0708 36 H11 5.8547 2.7233 3.3197 H 1 <0> 0.3724 37 H12 5.7289 0.3251 1.8356 H 1 <0> 0.3700 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 36 1 38 29 37 1 @MOLECULE ZINC13431049 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0388 -0.4907 -0.6036 C.2 1 <0> -0.3239 2 C2 2.2260 0.1604 -0.6189 C.2 1 <0> 0.2163 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5232 4 C3 1.2581 1.9244 0.5943 C.2 1 <0> 0.6745 5 O1 1.3664 3.0142 1.1315 O.2 1 <0> -0.5615 6 N2 0.0838 1.2963 0.6177 N.2 1 <0> -0.6273 7 C4 -0.0617 0.1105 0.0410 C.2 1 <0> 0.5064 8 N3 -1.2794 -0.5288 0.0716 N.pl3 1 <0> -0.8234 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2877 10 H1 3.4357 3.1524 -0.2050 H 1 <0> 0.1406 11 C6 4.3216 1.9013 1.3296 C.3 1 <0> 0.0457 12 H2 4.5473 2.8674 1.7811 H 1 <0> 0.0915 13 C7 5.6280 1.1550 0.9651 C.3 1 <0> 0.0473 14 H3 5.8501 0.3790 1.6976 H 1 <0> 0.0900 15 C8 5.2738 0.5329 -0.4096 C.3 1 <0> 0.0719 16 H4 4.7046 -0.3875 -0.2792 H 1 <0> 0.0973 17 O2 4.4612 1.5500 -1.0419 O.3 1 <0> -0.3251 18 C9 6.5417 0.2694 -1.2245 C.3 1 <0> 0.1463 19 O3 6.1979 -0.4087 -2.4345 O.3 1 <0> -0.7665 20 P1 7.2886 -0.8450 -3.5355 P.3 1 <0> 2.2806 21 O4 8.1094 0.3914 -3.9653 O.2 1 <0> -1.1141 22 O5 8.2346 -1.9064 -2.9309 O.3 1 <0> -1.1286 23 O6 6.5382 -1.4635 -4.8186 O.3 1 <0> -1.0904 24 P2 6.9902 -1.7897 -6.3290 P.3 1 <0> 2.2106 25 O7 7.9142 -0.6402 -6.8574 O.2 1 <0> -1.1918 26 O8 7.7748 -3.1454 -6.3580 O.3 1 <0> -1.2036 27 O9 5.7214 -1.9010 -7.2413 O.3 1 <0> -1.2033 28 O10 6.7207 2.0682 0.8461 O.3 1 <0> -0.5294 29 O11 3.5217 1.1125 2.2129 O.3 1 <0> -0.5419 30 H5 0.9353 -1.4536 -1.0816 H 1 <0> 0.1553 31 H6 3.0837 -0.2796 -1.1059 H 1 <0> 0.1834 32 H7 -1.3827 -1.3957 -0.3511 H 1 <0> 0.4130 33 H8 -2.0346 -0.1127 0.5158 H 1 <0> 0.4057 34 H9 7.0235 1.2174 -1.4636 H 1 <0> 0.0722 35 H10 7.2253 -0.3491 -0.6430 H 1 <0> 0.0651 36 H11 6.9218 2.5492 1.6605 H 1 <0> 0.3732 37 H12 3.9244 0.9613 3.0789 H 1 <0> 0.3793 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 36 1 38 29 37 1 @MOLECULE ZINC13520048 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3778 0.0096 C.ar 1 <0> -0.0855 2 C2 1.1856 2.0920 0.0020 C.ar 1 <0> -0.0695 3 C3 2.4035 1.4049 -0.0133 C.ar 1 <0> -0.0902 4 C4 2.4156 0.0229 -0.0209 C.ar 1 <0> 0.0949 5 C5 1.2165 -0.6854 -0.0137 C.ar 1 <0> 0.0981 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0981 7 O1 -1.1668 -0.6993 0.0094 O.3 1 <0> -0.4830 8 O2 1.2317 -2.0443 -0.0216 O.3 1 <0> -0.4760 9 O3 3.5996 -0.6460 -0.0358 O.3 1 <0> -0.4777 10 C7 1.1692 3.5651 0.0096 C.2 1 <0> 0.2676 11 C8 2.3648 4.2532 -0.0038 C.2 1 <0> -0.3318 12 C9 2.3615 5.6499 0.0032 C.2 1 <0> 0.3245 13 C10 1.1171 6.3189 0.0239 C.2 1 <0> -0.2447 14 C11 1.0547 7.7278 0.0313 C.2 1 <0> 0.2433 15 C12 -0.1584 8.3536 0.0510 C.2 1 <0> -0.3241 16 C13 -1.3434 7.6003 0.0645 C.2 1 <0> 0.3708 17 O4 -2.5239 8.2216 0.0837 O.2 1 <0> -0.5827 18 C14 -1.2936 6.2019 0.0573 C.2 1 <0> -0.2584 19 C15 -0.0726 5.5573 0.0369 C.2 1 <0> 0.1941 20 O5 -0.0094 4.2089 0.0238 O.3 1 <0> -0.1913 21 O6 2.1973 8.4593 0.0192 O.3 1 <0> -0.4567 22 O7 3.5204 6.3447 -0.0092 O.3 1 <0> -0.4091 23 H1 -0.9588 1.9056 0.0259 H 1 <0> 0.1558 24 H2 3.3337 1.9536 -0.0196 H 1 <0> 0.1505 25 H3 -1.5132 -0.8956 -0.8718 H 1 <0> 0.4031 26 H4 1.2443 -2.4427 0.8595 H 1 <0> 0.4002 27 H5 3.9504 -0.8442 0.8433 H 1 <0> 0.3964 28 H6 3.3003 3.7137 -0.0193 H 1 <0> 0.1733 29 H7 -0.2070 9.4325 0.0566 H 1 <0> 0.1404 30 H8 -2.2083 5.6279 0.0681 H 1 <0> 0.1465 31 H9 2.0524 9.4154 0.0256 H 1 <0> 0.4089 32 H10 4.3119 5.7892 -0.0228 H 1 <0> 0.4144 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 27 1 16 10 20 1 17 10 11 2 18 11 12 1 19 11 28 1 20 12 13 2 21 12 22 1 22 13 19 1 23 13 14 1 24 14 15 2 25 14 21 1 26 15 16 1 27 15 29 1 28 16 17 2 29 16 18 1 30 18 19 2 31 18 30 1 32 19 20 1 33 21 31 1 34 22 32 1 @MOLECULE ZINC03812897 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1379 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0450 3 C3 -1.4064 -0.5323 0.1772 C.3 1 <0> -0.1007 4 C4 -1.9756 0.0797 1.4714 C.3 1 <0> -0.1138 5 C5 -1.0851 -0.2532 2.6598 C.3 1 <0> -0.0423 6 H1 -1.0806 -1.3360 2.7843 H 1 <0> 0.0767 7 C6 -1.6005 0.3571 3.9311 C.ar 1 <0> -0.0774 8 C7 -2.9742 0.4710 4.0964 C.ar 1 <0> -0.1030 9 C8 -3.5002 1.0150 5.2487 C.ar 1 <0> -0.1472 10 C9 -2.6480 1.4512 6.2530 C.ar 1 <0> 0.1025 11 C10 -1.2787 1.3413 6.0863 C.ar 1 <0> -0.1479 12 C11 -0.7495 0.7994 4.9225 C.ar 1 <0> -0.0575 13 C12 0.7502 0.7384 4.8002 C.3 1 <0> -0.0824 14 C13 1.1786 -0.1827 3.6588 C.3 1 <0> -0.1136 15 C14 0.3612 0.2021 2.4252 C.3 1 <0> -0.0745 16 H2 0.3879 1.2814 2.2748 H 1 <0> 0.0880 17 C15 0.8604 -0.5199 1.1907 C.3 1 <0> -0.0817 18 H3 0.7388 -1.5961 1.3133 H 1 <0> 0.0784 19 C16 2.2767 -0.1707 0.7204 C.3 1 <0> -0.1118 20 C17 2.2489 -0.5546 -0.7844 C.3 1 <0> -0.1444 21 C18 0.7638 -0.4984 -1.2221 C.3 1 <0> 0.2499 22 C19 0.2945 -1.8392 -1.6079 C.1 1 <0> -0.2089 23 C20 -0.0798 -2.9086 -1.9155 C.1 1 <0> -0.1814 24 O1 0.6019 0.4156 -2.3086 O.3 1 <0> -0.5402 25 O2 -3.1559 1.9844 7.3952 O.3 1 <0> -0.5004 26 H4 1.0033 1.9032 -0.0250 H 1 <0> 0.0578 27 H5 -0.5695 1.8864 -0.8582 H 1 <0> 0.0638 28 H6 -0.5045 1.8775 0.9205 H 1 <0> 0.0645 29 H7 -2.0207 -0.2365 -0.6732 H 1 <0> 0.0678 30 H8 -1.3862 -1.6190 0.2597 H 1 <0> 0.0650 31 H9 -2.0364 1.1623 1.3603 H 1 <0> 0.0716 32 H10 -2.9745 -0.3191 1.6483 H 1 <0> 0.0664 33 H11 -3.6371 0.1306 3.3147 H 1 <0> 0.1276 34 H12 -4.5700 1.1016 5.3689 H 1 <0> 0.1274 35 H13 -0.6155 1.6804 6.8684 H 1 <0> 0.1260 36 H14 1.1338 1.7413 4.6125 H 1 <0> 0.0780 37 H15 1.1695 0.3666 5.7351 H 1 <0> 0.0750 38 H16 2.2408 -0.0469 3.4558 H 1 <0> 0.0727 39 H17 0.9854 -1.2202 3.9313 H 1 <0> 0.0664 40 H18 2.4720 0.8946 0.8429 H 1 <0> 0.0757 41 H19 3.0180 -0.7638 1.2560 H 1 <0> 0.0709 42 H20 2.8367 0.1577 -1.3632 H 1 <0> 0.0810 43 H21 2.6412 -1.5624 -0.9207 H 1 <0> 0.0723 44 H22 -0.4145 -3.8650 -2.1907 H 1 <0> 0.2181 45 H23 1.0650 0.1529 -3.1159 H 1 <0> 0.3781 46 H24 -3.3231 1.3350 8.0920 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 34 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 35 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 44 1 48 24 45 1 49 25 46 1 @MOLECULE ZINC03812888 72 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4643 1.3329 -0.2411 C.3 1 <0> -0.1747 2 C2 0.0733 -0.1223 0.0241 C.3 1 <0> -0.0830 3 C3 0.8761 -0.6579 1.2114 C.3 1 <0> -0.1834 4 C4 -1.4212 -0.1988 0.3430 C.3 1 <0> 0.1004 5 C5 -2.2237 0.3455 -0.8405 C.3 1 <0> -0.1048 6 C6 -1.9247 -0.4899 -2.0868 C.3 1 <0> -0.1606 7 C7 -2.7272 0.0544 -3.2703 C.3 1 <0> -0.0091 8 N1 -2.4402 -0.7477 -4.4670 N.4 1 <0> -0.3873 9 C8 -1.0302 -0.5789 -4.8430 C.3 1 <0> -0.0587 10 C9 -3.2986 -0.3021 -5.5727 C.3 1 <0> -0.0075 11 C10 -3.0896 -1.2169 -6.7811 C.3 1 <0> -0.0949 12 C11 -3.9702 -0.7598 -7.9154 C.ar 1 <0> -0.1088 13 C12 -5.2517 -1.2635 -8.0399 C.ar 1 <0> -0.1027 14 C13 -6.0634 -0.8473 -9.0787 C.ar 1 <0> -0.1717 15 C14 -5.5933 0.0770 -9.9977 C.ar 1 <0> 0.1180 16 C15 -4.3036 0.5843 -9.8722 C.ar 1 <0> 0.1059 17 C16 -3.4969 0.1666 -8.8259 C.ar 1 <0> -0.1655 18 O1 -3.8377 1.4917 -10.7717 O.3 1 <0> -0.3008 19 C17 -2.5044 1.9690 -10.5804 C.3 1 <0> 0.0253 20 O2 -6.3903 0.4871 -11.0204 O.3 1 <0> -0.3014 21 C18 -7.7019 -0.0764 -11.0869 C.3 1 <0> 0.0227 22 C19 -1.7993 -1.6000 0.5892 C.1 1 <0> 0.2041 23 N2 -2.0910 -2.6813 0.7792 N.1 1 <0> -0.4101 24 C20 -1.7157 0.6241 1.5707 C.ar 1 <0> -0.0960 25 C21 -0.6924 1.2978 2.2112 C.ar 1 <0> -0.1135 26 C22 -0.9573 2.0540 3.3377 C.ar 1 <0> -0.1756 27 C23 -2.2510 2.1383 3.8270 C.ar 1 <0> 0.1175 28 C24 -3.2811 1.4605 3.1820 C.ar 1 <0> 0.1030 29 C25 -3.0094 0.7082 2.0505 C.ar 1 <0> -0.1606 30 O3 -4.5524 1.5402 3.6584 O.3 1 <0> -0.3010 31 C26 -5.5587 0.8184 2.9454 C.3 1 <0> 0.0257 32 O4 -2.5133 2.8814 4.9353 O.3 1 <0> -0.3026 33 C27 -1.4070 3.5493 5.5454 C.3 1 <0> 0.0232 34 H1 1.5417 1.4471 -0.1220 H 1 <0> 0.0714 35 H2 0.1801 1.6060 -1.2573 H 1 <0> 0.0573 36 H3 -0.0504 1.9823 0.4671 H 1 <0> 0.0866 37 H4 0.2874 -0.7230 -0.8599 H 1 <0> 0.0818 38 H5 1.8959 -0.2762 1.1621 H 1 <0> 0.0724 39 H6 0.4106 -0.3318 2.1415 H 1 <0> 0.0837 40 H7 0.8938 -1.7472 1.1763 H 1 <0> 0.0565 41 H8 -3.2884 0.2910 -0.6133 H 1 <0> 0.0854 42 H9 -1.9437 1.3831 -1.0228 H 1 <0> 0.1040 43 H10 -0.8600 -0.4354 -2.3140 H 1 <0> 0.0984 44 H11 -2.2047 -1.5275 -1.9045 H 1 <0> 0.0867 45 H12 -3.7919 -0.0001 -3.0431 H 1 <0> 0.1322 46 H13 -2.4473 1.0920 -3.4526 H 1 <0> 0.1347 47 H14 -0.8339 0.4722 -5.0545 H 1 <0> 0.1249 48 H15 -0.3932 -0.9095 -4.0226 H 1 <0> 0.1255 49 H16 -0.8172 -1.1741 -5.7310 H 1 <0> 0.1260 50 H17 -4.3424 -0.3437 -5.2617 H 1 <0> 0.1327 51 H18 -3.0405 0.7218 -5.8431 H 1 <0> 0.1319 52 H19 -2.0457 -1.1754 -7.0921 H 1 <0> 0.0944 53 H20 -3.3477 -2.2408 -6.5107 H 1 <0> 0.0957 54 H21 -5.6193 -1.9840 -7.3242 H 1 <0> 0.1290 55 H22 -7.0638 -1.2429 -9.1741 H 1 <0> 0.1420 56 H23 -2.4969 0.5616 -8.7240 H 1 <0> 0.1364 57 H24 -2.2588 2.6850 -11.3647 H 1 <0> 0.1070 58 H25 -2.4286 2.4553 -9.6078 H 1 <0> 0.0539 59 H26 -1.8088 1.1309 -10.6227 H 1 <0> 0.0563 60 H27 -7.6275 -1.1590 -11.1896 H 1 <0> 0.0592 61 H28 -8.2478 0.1654 -10.1750 H 1 <0> 0.0584 62 H29 -8.2308 0.3347 -11.9468 H 1 <0> 0.1080 63 H30 0.3164 1.2329 1.8308 H 1 <0> 0.1604 64 H31 -0.1560 2.5788 3.8366 H 1 <0> 0.1426 65 H32 -3.8077 0.1843 1.5459 H 1 <0> 0.1325 66 H33 -6.5240 0.9669 3.4294 H 1 <0> 0.1055 67 H34 -5.6074 1.1811 1.9187 H 1 <0> 0.0536 68 H35 -5.3123 -0.2434 2.9444 H 1 <0> 0.0538 69 H36 -0.6644 2.8139 5.8548 H 1 <0> 0.0583 70 H37 -0.9593 4.2388 4.8297 H 1 <0> 0.0585 71 H38 -1.7536 4.1046 6.4169 H 1 <0> 0.1058 72 H39 -2.6218 -1.7207 -4.2712 H 1 <0> 0.4250 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 37 1 8 3 38 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 22 1 13 4 24 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 43 1 19 6 44 1 20 7 8 1 21 7 45 1 22 7 46 1 23 8 9 1 24 8 10 1 25 8 72 1 26 9 47 1 27 9 48 1 28 9 49 1 29 10 11 1 30 10 50 1 31 10 51 1 32 11 12 1 33 11 52 1 34 11 53 1 35 12 17 ar 36 12 13 ar 37 13 14 ar 38 13 54 1 39 14 15 ar 40 14 55 1 41 15 16 ar 42 15 20 1 43 16 17 ar 44 16 18 1 45 17 56 1 46 18 19 1 47 19 57 1 48 19 58 1 49 19 59 1 50 20 21 1 51 21 60 1 52 21 61 1 53 21 62 1 54 22 23 3 55 24 29 ar 56 24 25 ar 57 25 26 ar 58 25 63 1 59 26 27 ar 60 26 64 1 61 27 28 ar 62 27 32 1 63 28 29 ar 64 28 30 1 65 29 65 1 66 30 31 1 67 31 66 1 68 31 67 1 69 31 68 1 70 32 33 1 71 33 69 1 72 33 70 1 73 33 71 1 @MOLECULE ZINC00895140 12 11 0 0 0 SMALL USER_CHARGES 2,3-dihydroxypropanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0601 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0645 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1049 4 C3 0.0665 1.1846 2.4845 C.2 1 <0> 0.4415 5 O1 -0.3956 0.4014 3.2801 O.co2 1 <0> -0.6256 6 O2 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5536 7 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5711 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0418 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0629 10 H4 -2.0229 0.0250 1.3720 H 1 <0> 0.3688 11 H5 -0.3044 1.2838 -1.9862 H 1 <0> 0.3670 12 O4 1.2882 1.7032 2.6852 O.co2 1 <0> -0.7613 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 12 1 10 6 10 1 11 7 11 1 @MOLECULE ZINC18456332 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3463 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5988 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5018 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1028 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3046 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5388 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4622 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2859 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4734 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3036 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1216 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0385 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0800 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0479 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0930 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0857 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1059 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3322 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1425 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7598 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2899 22 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.1039 23 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1155 24 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0975 25 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.3456 26 O6 2.2714 -11.2082 3.6178 O.2 1 <0> -1.1159 27 O7 4.2843 -9.9485 4.4702 O.3 1 <0> -1.1400 28 O8 2.0285 -9.6949 5.6886 O.3 1 <0> -1.1049 29 P3 1.7333 -10.6680 6.9368 P.3 1 <0> 2.2212 30 O9 1.3160 -12.0827 6.4087 O.2 1 <0> -1.1973 31 O10 3.0246 -10.7982 7.8144 O.3 1 <0> -1.2115 32 O11 0.5721 -10.0700 7.8020 O.3 1 <0> -1.2131 33 O12 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5291 34 O13 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5305 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8242 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1996 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2332 38 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0781 39 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0583 40 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3704 41 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3753 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4044 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4181 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 33 40 1 43 34 41 1 44 35 42 1 45 35 43 1 @MOLECULE ZINC02093008 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0808 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1763 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4904 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6977 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7211 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0901 7 H1 1.9696 1.6236 0.8338 H 1 <0> 0.0757 8 C5 1.3993 3.5565 0.1316 C.2 1 <0> 0.4954 9 O3 1.0708 4.0718 1.1866 O.co2 1 <0> -0.7040 10 O4 1.7138 4.2555 -0.8165 O.co2 1 <0> -0.7004 11 N1 2.0649 1.6835 -1.2605 N.am 1 <0> -0.7006 12 C6 3.4069 1.5752 -1.3217 C.2 1 <0> 0.7053 13 O5 4.0796 1.7861 -0.3311 O.2 1 <0> -0.6103 14 N2 4.0032 1.2330 -2.4809 N.am 1 <0> -0.8786 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0763 17 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0507 18 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0523 19 H6 1.5282 1.5152 -2.0508 H 1 <0> 0.3868 20 H7 3.4666 1.0648 -3.2712 H 1 <0> 0.3893 21 H8 4.9691 1.1551 -2.5249 H 1 <0> 0.4016 @BOND 1 1 2 1 2 1 6 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 11 12 am 16 11 19 1 17 12 13 2 18 12 14 am 19 14 20 1 20 14 21 1 @MOLECULE ZINC06363708 34 34 0 0 0 SMALL USER_CHARGES 2-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanenitrile @ATOM 1 C1 0.1045 0.0615 -0.3655 C.3 1 <0> -0.1389 2 C2 -0.1401 1.5296 -0.0109 C.3 1 <0> 0.2147 3 C3 1.1754 2.3044 -0.1104 C.3 1 <0> -0.1704 4 C4 -1.1199 2.1039 -0.9473 C.1 1 <0> 0.1774 5 N1 -1.8760 2.5471 -1.6701 N.1 1 <0> -0.4041 6 O1 -0.6462 1.6196 1.3225 O.3 1 <0> -0.3598 7 C5 -1.0144 2.9430 1.7164 C.3 1 <0> 0.2110 8 H1 -1.5832 3.4156 0.9156 H 1 <0> 0.1025 9 C6 -1.8719 2.8788 2.9829 C.3 1 <0> 0.0645 10 H2 -2.1868 3.8846 3.2610 H 1 <0> 0.0954 11 C7 -1.0456 2.2685 4.1192 C.3 1 <0> 0.0862 12 H3 -0.7724 1.2447 3.8640 H 1 <0> 0.0831 13 C8 0.2234 3.1031 4.3181 C.3 1 <0> 0.0893 14 H4 0.8447 2.6453 5.0879 H 1 <0> 0.0826 15 C9 1.0000 3.1587 2.9999 C.3 1 <0> 0.1004 16 H5 1.3072 2.1520 2.7163 H 1 <0> 0.0936 17 O2 0.1642 3.7073 1.9789 O.3 1 <0> -0.3554 18 C10 2.2385 4.0401 3.1739 C.3 1 <0> 0.0884 19 O3 3.0235 3.9995 1.9805 O.3 1 <0> -0.5664 20 O4 -0.1339 4.4276 4.7180 O.3 1 <0> -0.5500 21 O5 -1.8138 2.2721 5.3242 O.3 1 <0> -0.5613 22 O6 -3.0225 2.0669 2.7400 O.3 1 <0> -0.5514 23 H6 0.4723 -0.0085 -1.3892 H 1 <0> 0.0830 24 H7 0.8444 -0.3584 0.3159 H 1 <0> 0.0868 25 H8 -0.8288 -0.4943 -0.2759 H 1 <0> 0.0733 26 H9 0.9804 3.3693 0.0165 H 1 <0> 0.0847 27 H10 1.8572 1.9644 0.6691 H 1 <0> 0.0885 28 H11 1.6258 2.1315 -1.0878 H 1 <0> 0.0714 29 H12 1.9292 5.0666 3.3706 H 1 <0> 0.0665 30 H13 2.8313 3.6724 4.0114 H 1 <0> 0.0629 31 H14 3.8264 4.5369 2.0194 H 1 <0> 0.3837 32 H15 -0.6294 4.4678 5.5475 H 1 <0> 0.3882 33 H16 -2.6332 1.7616 5.2697 H 1 <0> 0.3940 34 H17 -3.5901 2.3922 2.0278 H 1 <0> 0.3856 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 5 3 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 1 20 11 13 1 21 11 21 1 22 13 14 1 23 13 15 1 24 13 20 1 25 15 16 1 26 15 17 1 27 15 18 1 28 18 19 1 29 18 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 @MOLECULE ZINC00032351 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2016 1.4874 0.0184 C.3 1 <0> -0.1281 2 C2 -0.0876 -0.0153 0.0085 C.2 1 <0> -0.0964 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.2004 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> 0.1553 5 N1 -0.8365 -0.5442 3.3544 N.pl3 1 <0> -0.6879 6 C5 -1.0101 -0.0323 4.6284 C.ar 1 <0> 0.5065 7 C6 -1.9220 -0.6204 5.5216 C.ar 1 <0> -0.1110 8 C7 -2.0542 -0.0563 6.8015 C.ar 1 <0> 0.3006 9 N2 -2.9943 -0.8137 7.4534 N.pl3 1 <0> -0.5798 10 H1 -3.3108 -0.6799 8.3604 H 1 <0> 0.4316 11 C8 -3.4025 -1.7884 6.5922 C.2 1 <0> 0.2514 12 N3 -2.7722 -1.6732 5.4595 N.2 1 <0> -0.4637 13 N4 -1.3183 1.0040 7.1194 N.ar 1 <0> -0.5641 14 C9 -0.4763 1.5212 6.2500 C.ar 1 <0> 0.3665 15 N5 -0.3144 1.0234 5.0374 N.ar 1 <0> -0.5903 16 C10 -0.2130 -0.7720 -1.2887 C.3 1 <0> -0.1230 17 H2 0.6839 1.9159 0.4879 H 1 <0> 0.0716 18 H3 -0.2826 1.8523 -1.0055 H 1 <0> 0.0647 19 H4 -1.0885 1.7808 0.5799 H 1 <0> 0.0707 20 H5 0.2904 -1.7301 1.1102 H 1 <0> 0.1162 21 H6 1.1206 0.0392 2.8769 H 1 <0> 0.0762 22 H7 -0.1585 1.1176 2.2692 H 1 <0> 0.0793 23 H8 -1.3503 -1.3154 3.0675 H 1 <0> 0.4184 24 H9 -4.1401 -2.5446 6.8168 H 1 <0> 0.2266 25 H10 0.1063 2.3830 6.5402 H 1 <0> 0.2050 26 H11 0.7713 -0.8765 -1.7450 H 1 <0> 0.0707 27 H12 -0.6300 -1.7601 -1.0941 H 1 <0> 0.0654 28 H13 -0.8711 -0.2267 -1.9652 H 1 <0> 0.0677 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 6 15 ar 15 6 7 ar 16 7 12 1 17 7 8 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 11 1 22 11 12 2 23 11 24 1 24 13 14 ar 25 14 15 ar 26 14 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE ZINC00901063 16 15 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybutanoic acid @ATOM 1 C1 -2.8184 3.4748 -1.2731 C.3 1 <0> 0.0460 2 C2 -1.4832 2.7279 -1.2835 C.3 1 <0> 0.0978 3 H1 -1.4578 2.0406 -2.1292 H 1 <0> 0.0956 4 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0325 5 H2 -1.3548 2.6270 0.8646 H 1 <0> 0.0989 6 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4422 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6347 8 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5568 9 O3 -0.4128 3.6673 -1.4009 O.3 1 <0> -0.5264 10 O4 -3.0152 4.1163 -2.5347 O.3 1 <0> -0.5665 11 H3 -3.6287 2.7679 -1.0946 H 1 <0> 0.0594 12 H4 -2.8093 4.2244 -0.4818 H 1 <0> 0.0448 13 H5 -2.4388 0.3563 -0.5840 H 1 <0> 0.3743 14 H6 -0.3739 4.3113 -0.6805 H 1 <0> 0.3673 15 H7 -3.8440 4.6101 -2.5999 H 1 <0> 0.3701 16 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7446 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 16 1 13 8 13 1 14 9 14 1 15 10 15 1 @MOLECULE ZINC28465419 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0251 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3079 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1022 4 C3 1.1733 0.1575 -2.0630 C.ar 1 <0> -0.1920 5 C4 1.7875 -0.4619 -3.1331 C.ar 1 <0> -0.0850 6 C5 1.8401 -1.8456 -3.2106 C.ar 1 <0> -0.0911 7 C6 1.2734 -2.6131 -2.2154 C.ar 1 <0> -0.0656 8 C7 0.6625 -1.9939 -1.1304 C.ar 1 <0> 0.0770 9 O2 0.1132 -2.7480 -0.1410 O.3 1 <0> -0.4824 10 C8 1.2910 -4.1170 -2.2655 C.3 1 <0> 0.0971 11 N1 2.3003 -4.5959 -3.2210 N.3 1 <0> -0.5185 12 C9 2.2149 -6.0592 -3.3480 C.3 1 <0> 0.0506 13 C10 3.4429 -6.5648 -4.1037 C.3 1 <0> -0.0778 14 C11 3.5780 -5.8097 -5.4017 C.ar 1 <0> -0.0342 15 C12 4.3417 -6.3677 -6.4156 C.ar 1 <0> -0.1963 16 C13 4.4915 -5.7070 -7.6220 C.ar 1 <0> 0.1075 17 C14 3.8700 -4.4762 -7.8131 C.ar 1 <0> 0.0740 18 C15 3.1092 -3.9259 -6.7981 C.ar 1 <0> -0.1005 19 C16 2.9602 -4.5925 -5.5884 C.ar 1 <0> -0.0972 20 C17 2.1169 -3.9444 -4.5223 C.3 1 <0> 0.1294 21 H1 1.0668 -3.9984 -4.8092 H 1 <0> 0.0580 22 C18 2.5272 -2.4740 -4.3947 C.3 1 <0> -0.0641 23 O3 4.0109 -3.8170 -8.9942 O.3 1 <0> -0.4853 24 O4 5.2416 -6.2563 -8.6145 O.3 1 <0> -0.3072 25 C19 5.8488 -7.5213 -8.3444 C.3 1 <0> 0.0244 26 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0564 27 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0556 28 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1020 29 H5 1.1346 1.2356 -2.0108 H 1 <0> 0.1337 30 H6 2.2301 0.1358 -3.9162 H 1 <0> 0.1295 31 H7 -0.8154 -2.9742 -0.2883 H 1 <0> 0.3847 32 H8 1.5226 -4.5061 -1.2740 H 1 <0> 0.1015 33 H9 0.3086 -4.4772 -2.5708 H 1 <0> 0.0511 34 H10 2.1856 -6.5104 -2.3562 H 1 <0> 0.0866 35 H11 1.3125 -6.3256 -3.8983 H 1 <0> 0.0422 36 H12 4.3341 -6.4064 -3.4966 H 1 <0> 0.0905 37 H13 3.3290 -7.6286 -4.3122 H 1 <0> 0.0829 38 H14 4.8223 -7.3228 -6.2628 H 1 <0> 0.1337 39 H15 2.6274 -2.9709 -6.9468 H 1 <0> 0.1374 40 H16 2.2446 -1.9399 -5.3019 H 1 <0> 0.0820 41 H17 3.6072 -2.4104 -4.2616 H 1 <0> 0.0886 42 H18 3.3356 -4.0368 -9.6504 H 1 <0> 0.3865 43 H19 6.4168 -7.8453 -9.2165 H 1 <0> 0.1023 44 H20 6.5180 -7.4280 -7.4891 H 1 <0> 0.0568 45 H21 5.0747 -8.2557 -8.1217 H 1 <0> 0.0558 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 22 1 13 6 7 ar 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 31 1 18 10 11 1 19 10 32 1 20 10 33 1 21 11 20 1 22 11 12 1 23 12 13 1 24 12 34 1 25 12 35 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 38 1 33 16 17 ar 34 16 24 1 35 17 18 ar 36 17 23 1 37 18 19 ar 38 18 39 1 39 19 20 1 40 20 21 1 41 20 22 1 42 22 40 1 43 22 41 1 44 23 42 1 45 24 25 1 46 25 43 1 47 25 44 1 48 25 45 1 @MOLECULE ZINC35024718 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0222 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3011 3 C2 -1.2014 -0.6380 0.0101 C.ar 1 <0> 0.0861 4 C3 -2.3683 0.0980 0.0195 C.ar 1 <0> -0.0944 5 C4 -3.5974 -0.5616 0.0286 C.ar 1 <0> -0.2098 6 C5 -3.6552 -1.9665 0.0337 C.ar 1 <0> 0.1479 7 C6 -2.4711 -2.6930 0.0204 C.ar 1 <0> -0.1772 8 C7 -1.2551 -2.0345 0.0031 C.ar 1 <0> 0.1674 9 O2 -0.1020 -2.7518 -0.0151 O.3 1 <0> -0.2721 10 C8 -0.2237 -4.1756 -0.0213 C.3 1 <0> 0.2184 11 H1 -0.9030 -4.4859 0.7726 H 1 <0> 0.0730 12 C9 1.1521 -4.8067 0.2083 C.3 1 <0> 0.0678 13 H2 1.5269 -4.5161 1.1897 H 1 <0> 0.0748 14 C10 1.0236 -6.3315 0.1402 C.3 1 <0> 0.0796 15 H3 0.3717 -6.6786 0.9419 H 1 <0> 0.0808 16 C11 0.4234 -6.7224 -1.2138 C.3 1 <0> 0.0900 17 H4 0.2771 -7.8019 -1.2493 H 1 <0> 0.0763 18 C12 -0.9242 -6.0174 -1.3885 C.3 1 <0> 0.1116 19 H5 -1.6127 -6.3519 -0.6125 H 1 <0> 0.0822 20 O3 -0.7385 -4.6044 -1.2836 O.3 1 <0> -0.3617 21 C13 -1.5024 -6.3555 -2.7641 C.3 1 <0> 0.0895 22 O4 -2.8109 -5.7934 -2.8820 O.3 1 <0> -0.5680 23 O5 1.3105 -6.3260 -2.2616 O.3 1 <0> -0.5282 24 O6 2.3148 -6.9269 0.2825 O.3 1 <0> -0.5453 25 O7 2.0582 -4.3571 -0.8011 O.3 1 <0> -0.5206 26 O8 -4.8456 -2.5981 0.0580 O.3 1 <0> -0.2124 27 C14 -5.9844 -1.9625 -0.2240 C.2 1 <0> 0.1348 28 C15 -6.0828 -0.6072 -0.2503 C.2 1 <0> -0.2464 29 C16 -4.8701 0.1843 0.0302 C.2 1 <0> 0.4327 30 O9 -4.9168 1.3825 0.2501 O.2 1 <0> -0.4497 31 C17 -7.3739 0.0576 -0.5526 C.ar 1 <0> -0.0326 32 C18 -7.5127 0.8190 -1.7119 C.ar 1 <0> -0.0785 33 C19 -8.7146 1.4360 -1.9902 C.ar 1 <0> -0.1423 34 C20 -9.7850 1.2996 -1.1171 C.ar 1 <0> 0.1100 35 C21 -9.6498 0.5424 0.0384 C.ar 1 <0> -0.1434 36 C22 -8.4526 -0.0825 0.3190 C.ar 1 <0> -0.0883 37 O10 -10.9678 1.9092 -1.3939 O.3 1 <0> -0.4991 38 H6 1.0053 1.8021 0.0021 H 1 <0> 0.1066 39 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0587 40 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0589 41 H9 -2.3304 1.1774 0.0202 H 1 <0> 0.1563 42 H10 -2.5003 -3.7726 0.0191 H 1 <0> 0.1564 43 H11 -0.8583 -5.9426 -3.5404 H 1 <0> 0.0703 44 H12 -1.5604 -7.4380 -2.8777 H 1 <0> 0.0653 45 H13 -3.2392 -5.9687 -3.7312 H 1 <0> 0.3844 46 H14 2.1864 -6.7325 -2.2103 H 1 <0> 0.3859 47 H15 2.7558 -6.7153 1.1167 H 1 <0> 0.3877 48 H16 2.1838 -3.3984 -0.8182 H 1 <0> 0.3837 49 H17 -6.8646 -2.5495 -0.4408 H 1 <0> 0.2003 50 H18 -6.6800 0.9261 -2.3912 H 1 <0> 0.1259 51 H19 -8.8227 2.0261 -2.8882 H 1 <0> 0.1319 52 H20 -10.4844 0.4385 0.7159 H 1 <0> 0.1323 53 H21 -8.3495 -0.6755 1.2157 H 1 <0> 0.1292 54 H22 -11.5772 1.3675 -1.9137 H 1 <0> 0.3920 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 41 1 10 5 29 1 11 5 6 ar 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 42 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 43 1 35 21 44 1 36 22 45 1 37 23 46 1 38 24 47 1 39 25 48 1 40 26 27 1 41 27 28 2 42 27 49 1 43 28 29 1 44 28 31 1 45 29 30 2 46 31 36 ar 47 31 32 ar 48 32 33 ar 49 32 50 1 50 33 34 ar 51 33 51 1 52 34 35 ar 53 34 37 1 54 35 36 ar 55 35 52 1 56 36 53 1 57 37 54 1 @MOLECULE ZINC00895294 20 19 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxypentanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0450 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0843 3 H1 -1.7985 1.2898 -1.1795 H 1 <0> 0.1086 4 C3 -0.1114 0.9981 -2.4870 C.3 1 <0> 0.0660 5 H2 0.9344 1.3010 -2.5390 H 1 <0> 0.1112 6 C4 -0.8514 1.5050 -3.7265 C.3 1 <0> 0.0373 7 H3 -0.7150 2.5827 -3.8158 H 1 <0> 0.1109 8 C5 -0.3001 0.8255 -4.9535 C.2 1 <0> 0.4485 9 O1 -1.0019 0.0848 -5.6006 O.co2 1 <0> -0.6291 10 O2 -2.2442 1.2097 -3.6037 O.3 1 <0> -0.5507 11 O3 -0.1923 -0.4276 -2.4337 O.3 1 <0> -0.5456 12 O4 -0.6718 3.0184 -1.2848 O.3 1 <0> -0.5439 13 O5 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5671 14 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0627 15 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0476 16 H6 -2.4404 0.2665 -3.5200 H 1 <0> 0.3650 17 H7 -1.0959 -0.7687 -2.3859 H 1 <0> 0.3680 18 H8 0.2318 3.3595 -1.3326 H 1 <0> 0.3708 19 H9 -0.2663 1.2624 2.0094 H 1 <0> 0.3737 20 O6 0.9705 1.0432 -5.3275 O.co2 1 <0> -0.7633 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 20 1 16 10 16 1 17 11 17 1 18 12 18 1 19 13 19 1 @MOLECULE ZINC03812863 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1226 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1142 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1110 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0815 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1204 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1197 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0911 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.1116 9 C9 5.5066 -1.7102 1.3812 C.3 1 <0> -0.0640 10 H1 6.2284 -1.1499 0.7869 H 1 <0> 0.1541 11 C10 6.0202 -1.8544 2.7906 C.2 1 <0> 0.4964 12 O1 5.7155 -2.8312 3.4535 O.co2 1 <0> -0.6834 13 O2 6.7405 -0.9942 3.2679 O.co2 1 <0> -0.6319 14 N1 5.3150 -3.0418 0.7912 N.4 1 <0> -0.4659 15 C11 6.6156 -3.7127 0.6641 C.3 1 <0> 0.0163 16 H2 7.1096 -3.7348 1.6355 H 1 <0> 0.1621 17 C12 6.4045 -5.1442 0.1667 C.3 1 <0> -0.1434 18 C13 5.6383 -5.9433 1.2228 C.3 1 <0> -0.1296 19 C14 5.4273 -7.3747 0.7254 C.3 1 <0> -0.1514 20 C15 4.6611 -8.1738 1.7815 C.3 1 <0> -0.0111 21 N2 4.4584 -9.5481 1.3040 N.4 1 <0> -0.6381 22 C16 7.4748 -2.9608 -0.3195 C.2 1 <0> 0.5267 23 O3 7.0459 -1.9640 -0.8612 O.2 1 <0> -0.5136 24 N3 8.7198 -3.3959 -0.5971 N.am 1 <0> -0.5659 25 C17 9.3614 -4.5905 -0.0185 C.3 1 <0> 0.0904 26 C18 10.8822 -4.3203 -0.1369 C.3 1 <0> -0.1346 27 C19 10.9632 -3.5887 -1.5027 C.3 1 <0> -0.1080 28 C20 9.6606 -2.7615 -1.5319 C.3 1 <0> 0.0624 29 H3 9.8658 -1.7391 -1.2145 H 1 <0> 0.0774 30 C21 9.0805 -2.7628 -2.9228 C.2 1 <0> 0.5007 31 O4 9.6205 -2.1230 -3.8091 O.co2 1 <0> -0.6849 32 O5 8.0713 -3.4037 -3.1617 O.co2 1 <0> -0.6885 33 H4 -0.9591 1.9053 0.0259 H 1 <0> 0.1218 34 H5 1.1563 3.1654 0.0076 H 1 <0> 0.1242 35 H6 3.3051 1.9634 -0.0196 H 1 <0> 0.1259 36 H7 1.2231 -1.7588 -0.0176 H 1 <0> 0.1162 37 H8 -0.9258 -0.5567 0.0082 H 1 <0> 0.1206 38 H9 3.5884 -1.6586 -0.5549 H 1 <0> 0.0612 39 H10 4.4573 -0.1052 -0.5563 H 1 <0> 0.0932 40 H11 4.2941 -0.0118 1.9163 H 1 <0> 0.1068 41 H12 3.4252 -1.5652 1.9176 H 1 <0> 0.0779 42 H13 4.7108 -3.5892 1.3856 H 1 <0> 0.4180 43 H14 5.8324 -5.1259 -0.7609 H 1 <0> 0.0971 44 H15 7.3721 -5.6130 -0.0124 H 1 <0> 0.1187 45 H16 6.2104 -5.9616 2.1504 H 1 <0> 0.0972 46 H17 4.6707 -5.4745 1.4019 H 1 <0> 0.0731 47 H18 4.8551 -7.3564 -0.2022 H 1 <0> 0.0925 48 H19 6.3949 -7.8435 0.5463 H 1 <0> 0.0955 49 H20 5.2332 -8.1921 2.7091 H 1 <0> 0.1379 50 H21 3.6935 -7.7050 1.9606 H 1 <0> 0.1351 51 H22 3.9288 -9.5312 0.4453 H 1 <0> 0.4352 52 H23 5.3541 -9.9821 1.1382 H 1 <0> 0.4360 53 H24 9.0767 -4.7050 1.0274 H 1 <0> 0.0721 54 H25 9.0888 -5.4801 -0.5864 H 1 <0> 0.0717 55 H26 11.2288 -3.6772 0.6720 H 1 <0> 0.0789 56 H27 11.4442 -5.2540 -0.1598 H 1 <0> 0.0838 57 H28 11.8369 -2.9380 -1.5404 H 1 <0> 0.0835 58 H29 10.9791 -4.3054 -2.3238 H 1 <0> 0.0752 59 H30 3.9531 -10.0751 2.0004 H 1 <0> 0.4381 60 H31 4.8943 -2.9480 -0.1211 H 1 <0> 0.4129 @BOND 1 1 6 ar 2 1 2 ar 3 1 33 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 36 1 12 6 37 1 13 7 8 1 14 7 38 1 15 7 39 1 16 8 9 1 17 8 40 1 18 8 41 1 19 9 10 1 20 9 11 1 21 9 14 1 22 11 12 2 23 11 13 1 24 14 15 1 25 14 42 1 26 14 60 1 27 15 16 1 28 15 17 1 29 15 22 1 30 17 18 1 31 17 43 1 32 17 44 1 33 18 19 1 34 18 45 1 35 18 46 1 36 19 20 1 37 19 47 1 38 19 48 1 39 20 21 1 40 20 49 1 41 20 50 1 42 21 51 1 43 21 52 1 44 21 59 1 45 22 23 2 46 22 24 am 47 24 28 1 48 24 25 1 49 25 26 1 50 25 53 1 51 25 54 1 52 26 27 1 53 26 55 1 54 26 56 1 55 27 28 1 56 27 57 1 57 27 58 1 58 28 29 1 59 28 30 1 60 30 31 2 61 30 32 1 @MOLECULE ZINC00901060 16 15 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybutanoic acid @ATOM 1 C1 0.6310 -0.5127 1.3007 C.3 1 <0> 0.0494 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0946 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1148 4 C3 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0309 5 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1080 6 C4 -0.7475 2.0250 -1.2105 C.2 1 <0> 0.4508 7 O1 -1.7871 2.6286 -1.0887 O.co2 1 <0> -0.6286 8 O2 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5570 9 O3 -1.3345 -0.4980 -0.1053 O.3 1 <0> -0.5427 10 O4 0.7570 -1.9350 1.2438 O.3 1 <0> -0.5666 11 H3 1.6170 -0.0654 1.4265 H 1 <0> 0.0525 12 H4 -0.0030 -0.2376 2.1436 H 1 <0> 0.0518 13 H5 -1.6045 1.6884 1.2594 H 1 <0> 0.3695 14 H6 -1.9143 -0.2245 0.6187 H 1 <0> 0.3619 15 H7 1.1493 -2.3272 2.0359 H 1 <0> 0.3705 16 O5 -0.2418 1.7991 -2.4332 O.co2 1 <0> -0.7599 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 16 1 13 8 13 1 14 9 14 1 15 10 15 1 @MOLECULE ZINC03627843 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-4-hydroxy-pyrimidin-2-one @ATOM 1 C1 3.3883 1.5796 -0.8114 C.2 1 <0> 0.1342 2 C2 2.1351 1.0610 -0.7921 C.2 1 <0> -0.0330 3 C3 1.1674 1.6459 0.0483 C.2 1 <0> 0.4887 4 N1 1.4932 2.6887 0.7965 N.am 1 <0> -0.6016 5 C4 2.7296 3.1850 0.7727 C.2 1 <0> 0.6919 6 O1 3.0052 4.1430 1.4760 O.2 1 <0> -0.5125 7 N2 3.6777 2.6506 -0.0189 N.am 1 <0> -0.5272 8 C5 5.0267 3.2218 -0.0288 C.3 1 <0> 0.3027 9 H1 4.9839 4.2904 -0.2395 H 1 <0> 0.1618 10 C6 5.7280 2.9681 1.3241 C.3 1 <0> 0.0897 11 H2 4.9918 2.8179 2.1137 H 1 <0> 0.0927 12 C7 6.5438 1.6774 1.0878 C.3 1 <0> 0.0453 13 H3 6.2109 0.8867 1.7601 H 1 <0> 0.0904 14 C8 6.2389 1.3040 -0.3799 C.3 1 <0> 0.0211 15 H4 5.4211 0.5849 -0.4264 H 1 <0> 0.0935 16 O2 5.8511 2.5473 -1.0041 O.3 1 <0> -0.3186 17 C9 7.4877 0.7332 -1.0548 C.3 1 <0> 0.0808 18 O3 7.1561 0.2874 -2.3713 O.3 1 <0> -0.5661 19 O4 7.9399 1.9287 1.2608 O.3 1 <0> -0.5364 20 O5 6.5953 4.0560 1.6502 O.3 1 <0> -0.5264 21 O6 -0.0891 1.1485 0.0865 O.2 1 <0> -0.5452 22 F1 1.8196 0.0003 -1.5671 F 1 <0> -0.0935 23 H5 4.1479 1.1494 -1.4473 H 1 <0> 0.2030 24 H6 8.2536 1.5065 -1.1152 H 1 <0> 0.0732 25 H7 7.8646 -0.1065 -0.4709 H 1 <0> 0.0656 26 H8 7.9021 -0.0875 -2.8592 H 1 <0> 0.3901 27 H9 8.4993 1.1519 1.1241 H 1 <0> 0.3848 28 H10 7.0616 3.9489 2.4905 H 1 <0> 0.3960 29 H11 0.8034 3.1086 1.3862 H 1 <0> 0.4552 @BOND 1 1 7 1 2 1 2 2 3 1 23 1 4 2 3 1 5 2 22 1 6 3 4 am 7 3 21 2 8 4 5 am 9 4 29 1 10 5 7 am 11 5 6 2 12 7 8 1 13 8 9 1 14 8 16 1 15 8 10 1 16 10 11 1 17 10 12 1 18 10 20 1 19 12 13 1 20 12 14 1 21 12 19 1 22 14 15 1 23 14 16 1 24 14 17 1 25 17 18 1 26 17 24 1 27 17 25 1 28 18 26 1 29 19 27 1 30 20 28 1 @MOLECULE ZINC00895290 20 19 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxypentanoic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0480 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0814 3 H1 0.5164 3.3969 -0.8265 H 1 <0> 0.1135 4 C3 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0665 5 H2 2.9473 3.4821 -1.1035 H 1 <0> 0.0994 6 C4 2.4002 5.2454 0.0067 C.3 1 <0> 0.0393 7 H3 1.9803 5.4899 0.9824 H 1 <0> 0.1038 8 C5 3.7619 5.8772 -0.1268 C.2 1 <0> 0.4396 9 O1 4.0020 6.6030 -1.0624 O.co2 1 <0> -0.6353 10 O2 1.5409 5.7443 -1.0203 O.3 1 <0> -0.5510 11 O3 3.3866 3.2277 0.8992 O.3 1 <0> -0.5302 12 O4 0.5456 3.5002 1.2368 O.3 1 <0> -0.5455 13 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5678 14 H4 1.8401 1.2428 0.8812 H 1 <0> 0.0553 15 H5 1.8231 1.2523 -0.8987 H 1 <0> 0.0537 16 H6 1.8532 5.5624 -1.9173 H 1 <0> 0.3696 17 H7 3.0743 3.4096 1.7961 H 1 <0> 0.3681 18 H8 1.0519 3.2558 2.0235 H 1 <0> 0.3662 19 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3737 20 O6 4.7079 5.6336 0.7938 O.co2 1 <0> -0.7481 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 20 1 16 10 16 1 17 11 17 1 18 12 18 1 19 13 19 1 @MOLECULE ZINC00897611 31 33 0 0 0 SMALL USER_CHARGES (2E)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one @ATOM 1 C1 6.3377 2.8801 0.4416 C.ar 1 <0> -0.0492 2 C2 7.1210 4.0090 0.3404 C.ar 1 <0> -0.1338 3 C3 8.3151 3.9690 -0.3666 C.ar 1 <0> 0.1028 4 C4 8.7320 2.7843 -0.9738 C.ar 1 <0> 0.0718 5 C5 7.9569 1.6466 -0.8731 C.ar 1 <0> -0.0977 6 C6 6.7517 1.6856 -0.1600 C.ar 1 <0> -0.0757 7 C7 5.9225 0.4791 -0.0489 C.2 1 <0> -0.0109 8 C8 4.5721 0.5727 -0.1453 C.2 1 <0> -0.0414 9 C9 3.8086 1.7726 -0.5203 C.2 1 <0> 0.4131 10 O1 4.2443 2.8748 -0.8063 O.2 1 <0> -0.4008 11 C10 2.4015 1.3449 -0.4740 C.ar 1 <0> -0.3081 12 C11 1.1907 2.0054 -0.7211 C.ar 1 <0> 0.2394 13 C12 -0.0023 1.3181 -0.5902 C.ar 1 <0> -0.2138 14 C13 0.0056 -0.0204 -0.2158 C.ar 1 <0> 0.2034 15 C14 1.2007 -0.6793 0.0296 C.ar 1 <0> -0.1783 16 C15 2.4094 -0.0075 -0.0957 C.ar 1 <0> 0.1776 17 O2 3.6826 -0.4214 0.0862 O.3 1 <0> -0.2079 18 O3 -1.1687 -0.6893 -0.0886 O.3 1 <0> -0.4873 19 O4 1.1887 3.3120 -1.0868 O.3 1 <0> -0.4842 20 O5 9.9027 2.7501 -1.6649 O.3 1 <0> -0.4855 21 O6 9.0798 5.0871 -0.4678 O.3 1 <0> -0.4874 22 H1 5.4069 2.9155 0.9882 H 1 <0> 0.1275 23 H2 6.8029 4.9288 0.8086 H 1 <0> 0.1377 24 H3 8.2785 0.7290 -1.3431 H 1 <0> 0.1401 25 H4 6.3871 -0.4828 0.1096 H 1 <0> 0.1549 26 H5 -0.9390 1.8198 -0.7831 H 1 <0> 0.1519 27 H6 1.1914 -1.7196 0.3198 H 1 <0> 0.1510 28 H7 -1.4657 -1.1206 -0.9015 H 1 <0> 0.4059 29 H8 1.1444 3.9285 -0.3432 H 1 <0> 0.4050 30 H9 9.8123 2.9672 -2.6028 H 1 <0> 0.3884 31 H10 8.8716 5.6378 -1.2349 H 1 <0> 0.3915 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 17 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 27 1 29 16 17 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC24532949 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1791 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0830 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1578 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0647 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1536 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1573 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0647 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1371 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0866 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0854 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5284 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7419 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.2031 14 O3 4.7174 -0.3440 2.3978 O.2 1 <0> -1.0980 15 O4 4.8249 -0.1544 -0.1158 O.3 1 <0> -1.1111 16 O5 6.1292 1.5297 1.3333 O.3 1 <0> -0.8906 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7114 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.2271 19 O7 3.7364 3.1052 4.0706 O.2 1 <0> -1.1187 20 O8 1.6425 2.8948 5.4623 O.3 1 <0> -1.1209 21 O9 3.5834 1.2446 5.8461 O.3 1 <0> -0.8823 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7287 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.2054 24 O11 -0.0243 -0.8278 5.0307 O.2 1 <0> -1.1034 25 O12 -2.1513 -1.0337 3.6894 O.3 1 <0> -1.1016 26 O13 -0.3015 -2.8035 3.4006 O.3 1 <0> -0.8936 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7086 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2331 29 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1288 30 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1145 31 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8803 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7340 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2125 34 O19 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1128 35 O20 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0996 36 O21 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8940 37 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0815 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0602 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3627 40 H8 6.9471 1.0139 1.3294 H 1 <0> 0.3927 41 H9 3.9940 1.7733 6.5439 H 1 <0> 0.3871 42 H10 -0.6648 -3.4010 4.0685 H 1 <0> 0.3916 43 H11 -5.5107 1.6724 1.4519 H 1 <0> 0.3859 44 H12 -2.3209 0.9185 -4.1816 H 1 <0> 0.3908 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 16 40 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 21 41 1 30 22 23 1 31 23 24 2 32 23 25 1 33 23 26 1 34 26 42 1 35 27 28 1 36 28 29 2 37 28 30 1 38 28 31 1 39 31 43 1 40 32 33 1 41 33 34 2 42 33 35 1 43 33 36 1 44 36 44 1 @MOLECULE ZINC18141652 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3251 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4530 3 C2 1.2804 1.9746 0.0004 C.3 1 <0> 0.0111 4 H1 1.3381 2.5972 0.8933 H 1 <0> 0.1356 5 C3 1.3376 2.8619 -1.2447 C.3 1 <0> 0.0527 6 H2 0.5529 3.6164 -1.1895 H 1 <0> 0.1174 7 C4 2.7022 3.5498 -1.3184 C.3 1 <0> 0.0687 8 H3 2.8122 4.2303 -0.4741 H 1 <0> 0.1124 9 C5 2.8060 4.3381 -2.6256 C.3 1 <0> 0.0082 10 H4 2.0752 5.1469 -2.6212 H 1 <0> 0.0955 11 C6 4.1923 4.9144 -2.7560 C.2 1 <0> 0.4800 12 O2 4.9265 4.5393 -3.6542 O.co2 1 <0> -0.6863 13 O3 4.5798 5.7558 -1.9633 O.co2 1 <0> -0.6954 14 O4 2.5463 3.4676 -3.7287 O.3 1 <0> -0.5385 15 O5 3.7357 2.5639 -1.2734 O.3 1 <0> -0.5264 16 O6 1.1452 2.0590 -2.4110 O.3 1 <0> -0.5333 17 O7 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5196 18 H5 -0.9568 1.7306 0.0160 H 1 <0> 0.0983 19 H6 3.1598 2.7230 -3.7951 H 1 <0> 0.3594 20 H7 3.6997 1.9231 -1.9967 H 1 <0> 0.3551 21 H8 1.8088 1.3649 -2.5246 H 1 <0> 0.3641 22 H9 2.3916 0.4739 -0.7833 H 1 <0> 0.3691 @BOND 1 1 2 2 2 1 3 1 3 1 18 1 4 3 4 1 5 3 5 1 6 3 17 1 7 5 6 1 8 5 7 1 9 5 16 1 10 7 8 1 11 7 9 1 12 7 15 1 13 9 10 1 14 9 11 1 15 9 14 1 16 11 12 2 17 11 13 1 18 14 19 1 19 15 20 1 20 16 21 1 21 17 22 1 @MOLECULE ZINC03809850 62 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2312 2.9666 0.4945 C.3 1 <0> -0.1543 2 C2 -2.1773 1.4868 0.1097 C.3 1 <0> -0.1260 3 C3 -3.4636 0.7944 0.5647 C.3 1 <0> -0.1214 4 C4 -3.4097 -0.6855 0.1800 C.3 1 <0> -0.1146 5 C5 -4.6960 -1.3779 0.6349 C.3 1 <0> -0.1025 6 C6 -4.6429 -2.8355 0.2560 C.2 1 <0> -0.1582 7 C7 -4.8635 -3.7561 1.1614 C.2 1 <0> -0.1534 8 C8 -5.3306 -3.3617 2.5389 C.3 1 <0> -0.0837 9 C9 -6.5867 -4.1212 2.8800 C.2 1 <0> -0.1511 10 C10 -6.6608 -4.7947 4.0011 C.2 1 <0> -0.1520 11 C11 -5.5599 -4.6791 5.0237 C.3 1 <0> -0.0839 12 C12 -6.1510 -4.3020 6.3577 C.2 1 <0> -0.1519 13 C13 -5.8856 -5.0225 7.4190 C.2 1 <0> -0.1513 14 C14 -4.8547 -6.1194 7.3465 C.3 1 <0> -0.0836 15 C15 -3.8385 -5.9270 8.4425 C.2 1 <0> -0.1524 16 C16 -3.5758 -6.9066 9.2716 C.2 1 <0> -0.1566 17 C17 -4.1634 -8.2737 9.0331 C.3 1 <0> -0.1019 18 C18 -3.0466 -9.3192 9.0518 C.3 1 <0> -0.0985 19 C19 -3.6432 -10.7071 8.8097 C.3 1 <0> -0.1408 20 C20 -2.5431 -11.7370 8.8281 C.2 1 <0> 0.5104 21 O1 -1.3950 -11.3946 9.0165 O.2 1 <0> -0.5404 22 N1 -2.8352 -13.0385 8.6354 N.am 1 <0> -0.7286 23 C21 -1.7658 -14.0397 8.6533 C.3 1 <0> 0.1176 24 C22 -2.3624 -15.4276 8.4112 C.3 1 <0> 0.0628 25 O2 -2.9130 -15.4861 7.0938 O.3 1 <0> -0.5722 26 H1 -1.3148 3.4599 0.1703 H 1 <0> 0.0535 27 H2 -3.0875 3.4368 0.0110 H 1 <0> 0.0534 28 H3 -2.3296 3.0574 1.5762 H 1 <0> 0.0534 29 H4 -2.0789 1.3959 -0.9720 H 1 <0> 0.0605 30 H5 -1.3210 1.0166 0.5932 H 1 <0> 0.0606 31 H6 -3.5620 0.8852 1.6464 H 1 <0> 0.0610 32 H7 -4.3199 1.2645 0.0812 H 1 <0> 0.0613 33 H8 -3.3113 -0.7763 -0.9018 H 1 <0> 0.0616 34 H9 -2.5534 -1.1557 0.6635 H 1 <0> 0.0621 35 H10 -4.7944 -1.2871 1.7167 H 1 <0> 0.0756 36 H11 -5.5523 -0.9077 0.1514 H 1 <0> 0.0687 37 H12 -4.4230 -3.1211 -0.7621 H 1 <0> 0.1088 38 H13 -4.7107 -4.7978 0.9208 H 1 <0> 0.1086 39 H14 -4.5545 -3.5973 3.2670 H 1 <0> 0.0830 40 H15 -5.5360 -2.2914 2.5602 H 1 <0> 0.0840 41 H16 -7.4259 -4.1101 2.2002 H 1 <0> 0.1096 42 H17 -7.5108 -5.4329 4.1925 H 1 <0> 0.1098 43 H18 -5.0443 -5.6354 5.1121 H 1 <0> 0.0835 44 H19 -4.8518 -3.9121 4.7102 H 1 <0> 0.0834 45 H20 -6.7935 -3.4376 6.4387 H 1 <0> 0.1097 46 H21 -6.4054 -4.8305 8.3460 H 1 <0> 0.1098 47 H22 -5.3434 -7.0860 7.4698 H 1 <0> 0.0837 48 H23 -4.3556 -6.0855 6.3781 H 1 <0> 0.0830 49 H24 -3.3267 -4.9814 8.5444 H 1 <0> 0.1092 50 H25 -2.9381 -6.7345 10.1261 H 1 <0> 0.1103 51 H26 -4.8864 -8.5002 9.8168 H 1 <0> 0.0705 52 H27 -4.6612 -8.2911 8.0635 H 1 <0> 0.0766 53 H28 -2.3236 -9.0927 8.2682 H 1 <0> 0.0711 54 H29 -2.5488 -9.3018 10.0214 H 1 <0> 0.0706 55 H30 -4.3661 -10.9337 9.5933 H 1 <0> 0.0937 56 H31 -4.1409 -10.7245 7.8401 H 1 <0> 0.0940 57 H32 -3.7534 -13.3124 8.4848 H 1 <0> 0.4035 58 H33 -1.0428 -13.8132 7.8697 H 1 <0> 0.0752 59 H34 -1.2680 -14.0223 9.6229 H 1 <0> 0.0823 60 H35 -1.5816 -16.1814 8.5125 H 1 <0> 0.0647 61 H36 -3.1482 -15.6179 9.1422 H 1 <0> 0.0540 62 H37 -3.3095 -16.3394 6.8708 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 2 25 9 41 1 26 10 11 1 27 10 42 1 28 11 12 1 29 11 43 1 30 11 44 1 31 12 13 2 32 12 45 1 33 13 14 1 34 13 46 1 35 14 15 1 36 14 47 1 37 14 48 1 38 15 16 2 39 15 49 1 40 16 17 1 41 16 50 1 42 17 18 1 43 17 51 1 44 17 52 1 45 18 19 1 46 18 53 1 47 18 54 1 48 19 20 1 49 19 55 1 50 19 56 1 51 20 21 2 52 20 22 am 53 22 23 1 54 22 57 1 55 23 24 1 56 23 58 1 57 23 59 1 58 24 25 1 59 24 60 1 60 24 61 1 61 25 62 1 @MOLECULE ZINC12494889 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3425 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6009 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4986 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1002 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2944 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5408 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4541 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2905 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4834 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2583 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1170 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0637 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0702 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.1507 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0800 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0685 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0991 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3550 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1372 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7567 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1772 22 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.0455 23 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.0712 24 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0789 25 S1 3.1668 -9.8739 3.7725 S.o2 1 <0> 2.7793 26 O6 2.7466 -10.1412 5.1393 O.2 1 <0> -1.1095 27 O7 2.8241 -10.9664 2.8752 O.2 1 <0> -1.0553 28 O8 4.5781 -9.5299 3.6953 O.3 1 <0> -1.0849 29 O9 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.7176 30 P2 -1.5587 -6.4302 -3.0188 P.3 1 <0> 2.1187 31 O10 -1.0106 -5.7803 -4.3347 O.2 1 <0> -1.1881 32 O11 -0.8852 -7.8288 -2.8073 O.3 1 <0> -1.1711 33 O12 -3.1109 -6.6099 -3.1324 O.3 1 <0> -1.1690 34 O13 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5020 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8278 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1993 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2316 38 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.1061 39 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0579 40 H9 -1.1245 -1.9640 -1.7253 H 1 <0> 0.3534 41 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4017 42 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4162 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 2 37 25 28 1 38 29 30 1 39 30 31 2 40 30 32 1 41 30 33 1 42 34 40 1 43 35 41 1 44 35 42 1 @MOLECULE ZINC06661227 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0452 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> -0.0314 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4858 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1947 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5674 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4255 7 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0371 8 C5 2.7000 3.4183 1.1763 C.3 1 <0> -0.0393 9 H2 3.5101 2.6910 1.1234 H 1 <0> 0.1384 10 C6 3.2705 4.8115 1.1088 C.2 1 <0> 0.4882 11 O1 2.6999 5.7317 1.6693 O.co2 1 <0> -0.6712 12 O2 4.3026 5.0184 0.4937 O.co2 1 <0> -0.6348 13 N3 1.9711 3.2483 2.4404 N.4 1 <0> -0.6113 14 H3 -0.8922 1.9965 0.0253 H 1 <0> 0.1815 15 H4 1.6529 -1.4057 -0.0218 H 1 <0> 0.2129 16 H5 2.2605 3.4145 -0.9326 H 1 <0> 0.1160 17 H6 0.8868 3.8690 0.1039 H 1 <0> 0.0951 18 H7 1.2212 3.9216 2.4894 H 1 <0> 0.4300 19 H8 1.5892 2.3155 2.4856 H 1 <0> 0.4118 20 H9 2.6025 3.3911 3.2145 H 1 <0> 0.4293 @BOND 1 1 5 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 15 1 9 5 6 1 10 7 8 1 11 7 16 1 12 7 17 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 18 1 19 13 19 1 20 13 20 1 @MOLECULE ZINC03809490 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0159 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7247 3 S1 -1.6997 -0.6320 0.0149 S.o2 1 <0> 2.6332 4 O1 -1.6588 -2.0860 0.0067 O.2 1 <0> -1.0365 5 O2 -2.3630 -0.1527 1.2176 O.2 1 <0> -1.0436 6 O3 -2.3858 -0.1399 -1.1697 O.3 1 <0> -1.0436 7 N1 1.3595 2.0342 0.0000 N.4 1 <0> -0.6330 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1430 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1430 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1264 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1264 12 H5 1.8475 1.7000 0.8174 H 1 <0> 0.4312 13 H6 1.8318 1.7088 -0.8301 H 1 <0> 0.4312 14 H7 1.3458 3.0431 0.0055 H 1 <0> 0.4312 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 2 10 3 6 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE ZINC03843754 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -2.3984 1.6903 -0.5376 C.3 1 <0> -0.1578 2 C2 -0.9925 1.9887 -1.0642 C.3 1 <0> -0.0342 3 C3 -0.8649 1.1728 -2.3397 C.3 1 <0> -0.1110 4 C4 -0.7905 2.0504 -3.5844 C.3 1 <0> -0.1488 5 C5 -1.9540 3.0563 -3.4874 C.3 1 <0> 0.1036 6 H1 -2.8666 2.5541 -3.1698 H 1 <0> 0.0602 7 C6 -1.5278 4.0958 -2.4577 C.3 1 <0> -0.1048 8 C7 -0.9564 3.4763 -1.1974 C.3 1 <0> -0.0623 9 H2 -1.6338 3.8232 -0.4134 H 1 <0> 0.0544 10 C8 0.3483 4.1783 -0.8702 C.3 1 <0> -0.1136 11 C9 1.0971 3.5631 0.3063 C.3 1 <0> -0.1113 12 C10 1.2983 2.0787 -0.0291 C.3 1 <0> -0.0629 13 H3 1.6672 2.0266 -1.0706 H 1 <0> 0.0650 14 C11 -0.0742 1.4264 0.0168 C.3 1 <0> -0.0681 15 H4 -0.5559 1.7516 0.9457 H 1 <0> 0.0684 16 C12 -0.0172 -0.0821 0.0391 C.3 1 <0> -0.1084 17 C13 0.8874 -0.6557 1.1365 C.3 1 <0> -0.0986 18 C14 1.6472 0.4239 1.8653 C.3 1 <0> -0.0425 19 C15 2.2794 1.3943 0.8536 C.3 1 <0> -0.0736 20 H5 2.9397 0.7896 0.1950 H 1 <0> 0.0665 21 C16 3.2145 2.2237 1.7337 C.3 1 <0> -0.1105 22 C17 3.8683 1.1324 2.6283 C.3 1 <0> -0.1577 23 C18 2.9016 -0.0774 2.6181 C.3 1 <0> 0.1005 24 H6 2.6298 -0.3595 3.6317 H 1 <0> 0.0570 25 O1 3.4844 -1.1740 1.9190 O.3 1 <0> -0.5592 26 C19 0.7663 1.1302 2.8955 C.3 1 <0> -0.1488 27 O2 -2.1662 3.6824 -4.7564 O.3 1 <0> -0.5709 28 H7 -2.5394 2.1859 0.4229 H 1 <0> 0.0526 29 H8 -3.1383 2.0582 -1.2484 H 1 <0> 0.0530 30 H9 -2.5186 0.6142 -0.4123 H 1 <0> 0.0568 31 H10 0.0458 0.5728 -2.2938 H 1 <0> 0.0689 32 H11 -1.7233 0.5071 -2.4243 H 1 <0> 0.0642 33 H12 0.1652 2.5778 -3.6094 H 1 <0> 0.0713 34 H13 -0.8957 1.4336 -4.4780 H 1 <0> 0.0641 35 H14 -2.3941 4.7020 -2.1918 H 1 <0> 0.0626 36 H15 -0.7727 4.7444 -2.9042 H 1 <0> 0.0725 37 H16 0.1338 5.2212 -0.6372 H 1 <0> 0.0598 38 H17 0.9934 4.1449 -1.7479 H 1 <0> 0.0577 39 H18 0.5110 3.6675 1.2156 H 1 <0> 0.0628 40 H19 2.0614 4.0533 0.4234 H 1 <0> 0.0668 41 H20 -1.0254 -0.4914 0.1753 H 1 <0> 0.0597 42 H21 0.3471 -0.4494 -0.9289 H 1 <0> 0.0598 43 H22 0.2715 -1.2184 1.8531 H 1 <0> 0.0542 44 H23 1.5904 -1.3660 0.6817 H 1 <0> 0.0746 45 H24 2.6726 2.9503 2.3302 H 1 <0> 0.0711 46 H25 3.9719 2.7161 1.1223 H 1 <0> 0.0638 47 H26 3.9859 1.5041 3.6464 H 1 <0> 0.0669 48 H27 4.8334 0.8405 2.2183 H 1 <0> 0.0716 49 H28 4.2762 -1.5338 2.3417 H 1 <0> 0.3751 50 H29 0.3096 0.3894 3.5519 H 1 <0> 0.0546 51 H30 1.3755 1.8134 3.4872 H 1 <0> 0.0570 52 H31 -0.0146 1.6913 2.3822 H 1 <0> 0.0698 53 H32 -2.3872 3.0653 -5.4674 H 1 <0> 0.3781 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC04416912 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1077 1.5841 0.0582 C.3 1 <0> -0.1411 2 C2 -0.0245 0.0570 0.0157 C.3 1 <0> -0.0377 3 C3 0.5894 -0.4532 -1.2907 C.3 1 <0> -0.1160 4 C4 2.0853 -0.1550 -1.3293 C.3 1 <0> -0.1176 5 C5 2.7709 -0.9045 -0.1808 C.3 1 <0> -0.0644 6 H1 2.5756 -1.9730 -0.2720 H 1 <0> 0.0762 7 C6 2.2100 -0.3913 1.1432 C.3 1 <0> -0.0724 8 H2 2.4397 0.6702 1.2360 H 1 <0> 0.0741 9 C7 0.7310 -0.5219 1.2245 C.3 1 <0> -0.0707 10 H3 0.3825 -0.0200 2.1272 H 1 <0> 0.0733 11 C8 0.2976 -1.9923 1.2953 C.3 1 <0> -0.1192 12 C9 -1.0862 -2.0580 0.6177 C.3 1 <0> -0.1190 13 C10 -1.4193 -0.6204 0.1622 C.3 1 <0> -0.1345 14 H4 -2.0159 -0.1084 0.9173 H 1 <0> 0.1003 15 C11 -2.1404 -0.6384 -1.1610 C.2 1 <0> 0.3605 16 O1 -2.0398 -1.5955 -1.8904 O.2 1 <0> -0.4249 17 C12 -2.9868 0.5381 -1.5738 C.3 1 <0> 0.0227 18 O2 -3.5618 0.2842 -2.8572 O.3 1 <0> -0.5551 19 C13 2.8684 -1.1442 2.3043 C.3 1 <0> -0.1129 20 C14 4.3647 -0.8262 2.3296 C.3 1 <0> -0.0954 21 C15 4.9552 -1.1635 0.9726 C.2 1 <0> -0.0176 22 C16 6.0577 -1.9112 0.9432 C.2 1 <0> -0.2439 23 C17 6.6781 -2.2529 -0.3415 C.2 1 <0> 0.3880 24 O3 7.4196 -3.2059 -0.4598 O.2 1 <0> -0.4576 25 C18 6.3427 -1.3517 -1.5138 C.3 1 <0> -0.1674 26 C19 4.8228 -1.2002 -1.5542 C.3 1 <0> -0.1052 27 C20 4.2810 -0.6471 -0.2640 C.3 1 <0> -0.0277 28 C21 4.5000 0.8664 -0.3112 C.3 1 <0> -0.1499 29 H5 0.8986 2.0030 0.0587 H 1 <0> 0.0656 30 H6 -0.6501 1.9429 -0.8166 H 1 <0> 0.0567 31 H7 -0.6310 1.8944 0.9626 H 1 <0> 0.0619 32 H8 0.4345 -1.5296 -1.3655 H 1 <0> 0.0742 33 H9 0.1023 0.0373 -2.1335 H 1 <0> 0.0593 34 H10 2.4995 -0.4878 -2.2810 H 1 <0> 0.0678 35 H11 2.2470 0.9167 -1.2137 H 1 <0> 0.0719 36 H12 1.0090 -2.6200 0.7586 H 1 <0> 0.0690 37 H13 0.2226 -2.3123 2.3346 H 1 <0> 0.0671 38 H14 -1.0491 -2.7241 -0.2443 H 1 <0> 0.0812 39 H15 -1.8345 -2.4077 1.3290 H 1 <0> 0.0673 40 H16 -3.7815 0.6883 -0.8430 H 1 <0> 0.0795 41 H17 -2.3659 1.4325 -1.6244 H 1 <0> 0.0812 42 H18 -4.1207 1.0012 -3.1866 H 1 <0> 0.3850 43 H19 2.4141 -0.8320 3.2446 H 1 <0> 0.0705 44 H20 2.7266 -2.2165 2.1695 H 1 <0> 0.0687 45 H21 4.5099 0.2337 2.5385 H 1 <0> 0.0840 46 H22 4.8527 -1.4236 3.0997 H 1 <0> 0.0780 47 H23 6.4948 -2.2653 1.8651 H 1 <0> 0.1333 48 H24 6.8087 -0.3760 -1.3762 H 1 <0> 0.0997 49 H25 6.6946 -1.8037 -2.4411 H 1 <0> 0.0924 50 H26 4.5539 -0.5325 -2.3727 H 1 <0> 0.0845 51 H27 4.3729 -2.1770 -1.7317 H 1 <0> 0.0679 52 H28 4.0895 1.3212 0.5903 H 1 <0> 0.0618 53 H29 5.5677 1.0773 -0.3708 H 1 <0> 0.0575 54 H30 3.9988 1.2789 -1.1868 H 1 <0> 0.0694 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 42 1 36 19 20 1 37 19 43 1 38 19 44 1 39 20 21 1 40 20 45 1 41 20 46 1 42 21 27 1 43 21 22 2 44 22 23 1 45 22 47 1 46 23 24 2 47 23 25 1 48 25 26 1 49 25 48 1 50 25 49 1 51 26 27 1 52 26 50 1 53 26 51 1 54 27 28 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE ZINC03843755 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -2.3087 -0.3102 -1.3214 C.3 1 <0> -0.1429 2 C2 -2.2024 1.2072 -1.2281 C.3 1 <0> -0.0423 3 C3 -0.7256 1.6194 -1.2307 C.3 1 <0> -0.1063 4 C4 -0.0127 1.0840 0.0080 C.3 1 <0> -0.1503 5 C5 -0.6921 1.5873 1.2805 C.3 1 <0> 0.1058 6 H1 -0.6282 2.6757 1.3214 H 1 <0> 0.0515 7 C6 -2.1638 1.1662 1.2857 C.3 1 <0> -0.1068 8 C7 -2.8518 1.7467 0.0542 C.3 1 <0> -0.0706 9 H2 -2.7005 2.8394 0.0685 H 1 <0> 0.0637 10 C8 -4.3522 1.4865 0.0930 C.3 1 <0> -0.1132 11 C9 -5.0378 2.1325 -1.1256 C.3 1 <0> -0.1085 12 C10 -4.4064 1.5248 -2.3672 C.3 1 <0> -0.0725 13 H3 -4.5019 0.4285 -2.2558 H 1 <0> 0.0640 14 C11 -2.9157 1.8817 -2.3944 C.3 1 <0> -0.0734 15 H4 -2.8126 2.9629 -2.2163 H 1 <0> 0.0677 16 C12 -2.3519 1.5844 -3.7720 C.3 1 <0> -0.1067 17 C13 -2.8783 2.6516 -4.7526 C.3 1 <0> -0.1027 18 C14 -4.3123 2.9947 -4.4312 C.3 1 <0> -0.0455 19 C15 -5.0279 1.8517 -3.6868 C.3 1 <0> -0.0691 20 H5 -4.9828 0.9437 -4.3213 H 1 <0> 0.0734 21 C16 -6.4857 2.3349 -3.6755 C.3 1 <0> -0.1146 22 C17 -6.6574 2.9823 -5.0767 C.3 1 <0> -0.1572 23 C18 -5.2319 3.1590 -5.6586 C.3 1 <0> 0.1013 24 H6 -5.1095 4.1486 -6.0843 H 1 <0> 0.0573 25 O1 -4.9589 2.1435 -6.6201 O.3 1 <0> -0.5582 26 C19 -4.3798 4.3095 -3.6483 C.3 1 <0> -0.1478 27 O2 -0.0368 1.0328 2.4235 O.3 1 <0> -0.5698 28 H7 -1.8044 -0.7629 -0.4676 H 1 <0> 0.0571 29 H8 -3.3590 -0.6016 -1.3194 H 1 <0> 0.0585 30 H9 -1.8387 -0.6513 -2.2438 H 1 <0> 0.0552 31 H10 -0.6605 2.7088 -1.2462 H 1 <0> 0.0608 32 H11 -0.2442 1.2208 -2.1255 H 1 <0> 0.0676 33 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0728 34 H13 1.0252 1.4391 -0.0000 H 1 <0> 0.0587 35 H14 -2.6416 1.5686 2.1852 H 1 <0> 0.0648 36 H15 -2.2416 0.0841 1.3043 H 1 <0> 0.0732 37 H16 -4.5527 0.4188 0.0943 H 1 <0> 0.0641 38 H17 -4.7699 1.9281 1.0006 H 1 <0> 0.0604 39 H18 -6.1033 1.9103 -1.1010 H 1 <0> 0.0647 40 H19 -4.8764 3.2069 -1.1026 H 1 <0> 0.0630 41 H20 -1.2617 1.6176 -3.7483 H 1 <0> 0.0626 42 H21 -2.6749 0.5958 -4.1048 H 1 <0> 0.0615 43 H22 -2.2586 3.5514 -4.6666 H 1 <0> 0.0561 44 H23 -2.7977 2.2755 -5.7750 H 1 <0> 0.0732 45 H24 -6.6619 3.0596 -2.8854 H 1 <0> 0.0703 46 H25 -7.1652 1.4857 -3.5679 H 1 <0> 0.0615 47 H26 -7.1449 3.9518 -4.9833 H 1 <0> 0.0675 48 H27 -7.2425 2.3272 -5.7211 H 1 <0> 0.0688 49 H28 -5.5077 2.1963 -7.4145 H 1 <0> 0.3756 50 H29 -3.9356 5.1088 -4.2415 H 1 <0> 0.0534 51 H30 -5.4206 4.5516 -3.4337 H 1 <0> 0.0585 52 H31 -3.8310 4.2037 -2.7124 H 1 <0> 0.0665 53 H32 0.8998 1.2637 2.4903 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC35024386 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0696 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1813 3 C3 -1.1812 -0.6001 0.0049 C.2 1 <0> 0.0812 4 N1 -1.2792 -2.0012 -0.0500 N.am 1 <0> -0.5465 5 C4 -0.1995 -2.9851 0.2230 C.3 1 <0> 0.1239 6 H1 -0.0517 -3.2448 1.2712 H 1 <0> 0.1277 7 C5 -1.0295 -3.9685 -0.5740 C.3 1 <0> 0.1274 8 H2 -0.7043 -4.0894 -1.6073 H 1 <0> 0.1597 9 C6 -2.1293 -2.9585 -0.3915 C.2 1 <0> 0.5235 10 O1 -3.3354 -3.0033 -0.5114 O.2 1 <0> -0.4418 11 N2 -1.2647 -5.2428 0.1093 N.am 1 <0> -0.7062 12 C7 -1.5213 -6.3547 -0.6080 C.2 1 <0> 0.5328 13 O2 -1.5573 -6.3003 -1.8190 O.2 1 <0> -0.5142 14 C8 -1.7633 -7.6656 0.0949 C.3 1 <0> 0.1239 15 H3 -1.0750 -7.7600 0.9349 H 1 <0> 0.1142 16 C9 -3.1822 -7.7100 0.6007 C.ar 1 <0> -0.1366 17 C10 -4.2134 -8.0281 -0.2637 C.ar 1 <0> -0.0888 18 C11 -5.5150 -8.0690 0.1973 C.ar 1 <0> -0.1389 19 C12 -5.7869 -7.7910 1.5290 C.ar 1 <0> 0.1123 20 C13 -4.7505 -7.4724 2.3944 C.ar 1 <0> -0.1406 21 C14 -3.4500 -7.4380 1.9296 C.ar 1 <0> -0.0881 22 O3 -7.0666 -7.8301 1.9849 O.3 1 <0> -0.4966 23 N3 -1.5436 -8.7730 -0.8450 N.3 1 <0> -0.8205 24 S1 1.2943 -2.3448 -0.6082 S.3 1 <0> -0.2375 25 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0264 26 C16 -2.4062 0.2135 0.0668 C.2 1 <0> 0.5193 27 O4 -2.3284 1.4336 0.1152 O.co2 1 <0> -0.6630 28 O5 -3.5022 -0.3302 0.0698 O.co2 1 <0> -0.6569 29 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0237 30 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0747 31 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0804 32 H7 -1.2359 -5.2864 1.0779 H 1 <0> 0.4054 33 H8 -4.0011 -8.2445 -1.3003 H 1 <0> 0.1278 34 H9 -6.3201 -8.3169 -0.4784 H 1 <0> 0.1314 35 H10 -4.9597 -7.2556 3.4315 H 1 <0> 0.1320 36 H11 -2.6423 -7.1944 2.6039 H 1 <0> 0.1303 37 H12 -7.3401 -8.6968 2.3152 H 1 <0> 0.3894 38 H13 -1.6367 -9.6645 -0.3816 H 1 <0> 0.3508 39 H14 -2.1702 -8.7080 -1.6332 H 1 <0> 0.3536 40 H15 2.0130 -0.0577 -0.6589 H 1 <0> 0.1174 41 H16 1.7594 -0.6397 0.9977 H 1 <0> 0.0907 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 25 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 24 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 32 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 33 1 29 18 19 ar 30 18 34 1 31 19 20 ar 32 19 22 1 33 20 21 ar 34 20 35 1 35 21 36 1 36 22 37 1 37 23 38 1 38 23 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC03843756 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 3.4574 2.5489 2.1984 C.3 1 <0> -0.1616 2 C2 3.7132 1.7694 0.9032 C.3 1 <0> -0.0371 3 C3 4.0924 2.8304 -0.0981 C.3 1 <0> -0.0984 4 C4 5.4335 3.4740 0.2396 C.3 1 <0> -0.1504 5 C5 6.5169 2.4085 0.3246 C.3 1 <0> 0.1124 6 H1 6.6451 1.9554 -0.6574 H 1 <0> 0.0489 7 C6 6.1921 1.3277 1.3251 C.3 1 <0> -0.1038 8 C7 4.7767 0.8052 1.2929 C.3 1 <0> -0.0601 9 H2 4.5597 0.5806 2.3423 H 1 <0> 0.0581 10 C8 4.7473 -0.5552 0.6175 C.3 1 <0> -0.1148 11 C9 3.3324 -1.1116 0.4609 C.3 1 <0> -0.1089 12 C10 2.5193 -0.0643 -0.2908 C.3 1 <0> -0.0692 13 H3 3.1357 0.2598 -1.1555 H 1 <0> 0.0609 14 C11 2.3603 1.1549 0.6181 C.3 1 <0> -0.0671 15 H4 1.9916 0.8260 1.5874 H 1 <0> 0.0737 16 C12 1.3514 2.1166 0.0129 C.3 1 <0> -0.1045 17 C13 -0.0574 1.5022 0.0092 C.3 1 <0> -0.1027 18 C14 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0444 19 C15 1.2010 -0.5197 -0.8196 C.3 1 <0> -0.0703 20 H5 1.0982 -0.1304 -1.8548 H 1 <0> 0.0730 21 C16 0.9310 -2.0246 -0.8922 C.3 1 <0> -0.1127 22 C17 -0.6149 -2.1278 -0.9716 C.3 1 <0> -0.1561 23 C18 -1.1537 -0.6840 -0.7766 C.3 1 <0> 0.0984 24 H6 -2.0592 -0.6809 -0.1775 H 1 <0> 0.0587 25 O1 -1.3566 -0.0424 -2.0340 O.3 1 <0> -0.5569 26 C19 -0.0247 -0.5690 1.4265 C.3 1 <0> -0.1476 27 O2 7.7458 3.0329 0.7058 O.3 1 <0> -0.5727 28 H7 3.1326 1.8605 2.9786 H 1 <0> 0.0510 29 H8 4.3761 3.0452 2.5112 H 1 <0> 0.0547 30 H9 2.6818 3.2950 2.0262 H 1 <0> 0.0539 31 H10 4.1491 2.3838 -1.0949 H 1 <0> 0.0589 32 H11 3.3199 3.6061 -0.1146 H 1 <0> 0.0693 33 H12 5.3778 4.0214 1.1781 H 1 <0> 0.0730 34 H13 5.6977 4.1835 -0.5535 H 1 <0> 0.0616 35 H14 6.3929 1.7126 2.3241 H 1 <0> 0.0670 36 H15 6.8647 0.4885 1.1462 H 1 <0> 0.0676 37 H16 5.1975 -0.4666 -0.3732 H 1 <0> 0.0567 38 H17 5.3374 -1.2585 1.2064 H 1 <0> 0.0611 39 H18 2.9004 -1.2938 1.4417 H 1 <0> 0.0626 40 H19 3.3688 -2.0368 -0.1119 H 1 <0> 0.0661 41 H20 1.6448 2.3484 -1.0172 H 1 <0> 0.0595 42 H21 1.3323 3.0506 0.5790 H 1 <0> 0.0615 43 H22 -0.6031 1.8595 -0.8742 H 1 <0> 0.0730 44 H23 -0.6044 1.8451 0.8969 H 1 <0> 0.0558 45 H24 1.3036 -2.5298 -0.0068 H 1 <0> 0.0686 46 H25 1.3813 -2.4429 -1.7908 H 1 <0> 0.0615 47 H26 -0.9901 -2.7815 -0.1868 H 1 <0> 0.0703 48 H27 -0.9107 -2.5069 -1.9495 H 1 <0> 0.0663 49 H28 -2.0687 -0.4285 -2.5621 H 1 <0> 0.3761 50 H29 -0.8851 -0.1664 1.9610 H 1 <0> 0.0545 51 H30 -0.0987 -1.6557 1.3851 H 1 <0> 0.0592 52 H31 0.8907 -0.2868 1.9466 H 1 <0> 0.0679 53 H32 8.0272 3.7423 0.1120 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC03843757 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -1.3698 6.9063 -1.9714 C.3 1 <0> -0.1424 2 C2 -0.1547 6.9866 -1.0546 C.3 1 <0> -0.0402 3 C3 -0.5058 7.7973 0.1990 C.3 1 <0> -0.1032 4 C4 -0.8337 9.2424 -0.1650 C.3 1 <0> -0.1503 5 C5 0.3352 9.8966 -0.8983 C.3 1 <0> 0.1063 6 H1 0.0553 10.9100 -1.1940 H 1 <0> 0.0498 7 C6 0.6876 9.0881 -2.1492 C.3 1 <0> -0.1068 8 C7 1.0398 7.6613 -1.7437 C.3 1 <0> -0.0706 9 H2 1.8620 7.7105 -1.0109 H 1 <0> 0.0731 10 C8 1.5391 6.8604 -2.9405 C.3 1 <0> -0.1148 11 C9 1.9526 5.4443 -2.5004 C.3 1 <0> -0.1083 12 C10 0.7301 4.7940 -1.8755 C.3 1 <0> -0.0716 13 H3 -0.0782 4.8674 -2.6264 H 1 <0> 0.0627 14 C11 0.3155 5.5974 -0.6366 C.3 1 <0> -0.0737 15 H4 1.2057 5.7618 -0.0131 H 1 <0> 0.0686 16 C12 -0.6760 4.7823 0.1752 C.3 1 <0> -0.1066 17 C13 0.1047 3.6555 0.8842 C.3 1 <0> -0.1027 18 C14 1.1606 3.0974 -0.0392 C.3 1 <0> -0.0454 19 C15 0.8264 3.3443 -1.5221 C.3 1 <0> -0.0690 20 H5 -0.1519 2.8715 -1.7402 H 1 <0> 0.0731 21 C16 1.9061 2.5184 -2.2363 C.3 1 <0> -0.1148 22 C17 2.0230 1.2456 -1.3545 C.3 1 <0> -0.1573 23 C18 1.2893 1.5602 -0.0262 C.3 1 <0> 0.1011 24 H6 1.8798 1.2436 0.8252 H 1 <0> 0.0577 25 O1 -0.0020 0.9575 -0.0182 O.3 1 <0> -0.5581 26 C19 2.5373 3.6588 0.3314 C.3 1 <0> -0.1482 27 O2 1.4714 9.9596 -0.0338 O.3 1 <0> -0.5640 28 H7 -1.1171 6.3274 -2.8597 H 1 <0> 0.0578 29 H8 -2.1916 6.4221 -1.4438 H 1 <0> 0.0542 30 H9 -1.6696 7.9119 -2.2662 H 1 <0> 0.0543 31 H10 0.3412 7.7752 0.8865 H 1 <0> 0.0645 32 H11 -1.3706 7.3428 0.6866 H 1 <0> 0.0610 33 H12 -1.0289 9.8036 0.7568 H 1 <0> 0.0589 34 H13 -1.7288 9.2874 -0.7828 H 1 <0> 0.0718 35 H14 1.5561 9.5480 -2.6327 H 1 <0> 0.0648 36 H15 -0.1449 9.1020 -2.8469 H 1 <0> 0.0757 37 H16 2.4116 7.3598 -3.3675 H 1 <0> 0.0580 38 H17 0.7659 6.7898 -3.7000 H 1 <0> 0.0607 39 H18 2.7604 5.5132 -1.7750 H 1 <0> 0.0628 40 H19 2.2760 4.8742 -3.3706 H 1 <0> 0.0627 41 H20 -1.1608 5.4136 0.9218 H 1 <0> 0.0620 42 H21 -1.4314 4.3460 -0.4787 H 1 <0> 0.0613 43 H22 0.5823 4.0630 1.7831 H 1 <0> 0.0564 44 H23 -0.5891 2.8694 1.1877 H 1 <0> 0.0723 45 H24 2.8524 3.0496 -2.2847 H 1 <0> 0.0703 46 H25 1.5738 2.2494 -3.2425 H 1 <0> 0.0609 47 H26 3.0706 1.0226 -1.1574 H 1 <0> 0.0675 48 H27 1.5461 0.4014 -1.8526 H 1 <0> 0.0685 49 H28 0.0150 -0.0091 -0.0384 H 1 <0> 0.3752 50 H29 3.2915 3.2411 -0.3356 H 1 <0> 0.0583 51 H30 2.5258 4.7442 0.2325 H 1 <0> 0.0672 52 H31 2.7740 3.3903 1.3610 H 1 <0> 0.0533 53 H32 1.3188 10.4583 0.7806 H 1 <0> 0.3750 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC18044205 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0252 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3666 3 C2 0.6518 -0.5703 -1.1379 C.3 1 <0> 0.1047 4 C3 -0.3723 -0.7855 -2.2540 C.3 1 <0> 0.0978 5 H1 -0.8179 0.1709 -2.5276 H 1 <0> 0.0802 6 C4 -1.4665 -1.7369 -1.7658 C.3 1 <0> 0.0881 7 H2 -1.9621 -1.3050 -0.8963 H 1 <0> 0.0807 8 C5 -0.8410 -3.0794 -1.3818 C.3 1 <0> 0.0472 9 C6 0.1831 -2.8641 -0.2656 C.3 1 <0> 0.0457 10 H3 -0.3125 -2.4323 0.6039 H 1 <0> 0.0830 11 C7 1.2773 -1.9127 -0.7538 C.3 1 <0> 0.1271 12 H4 1.7729 -2.3446 -1.6233 H 1 <0> 0.0861 13 O2 2.2338 -1.7117 0.2887 O.3 1 <0> -0.5524 14 O3 0.7673 -4.1180 0.0931 O.3 1 <0> -0.5620 15 O4 -1.8629 -3.9680 -0.9257 O.3 1 <0> -0.5629 16 O5 -2.4229 -1.9379 -2.8083 O.3 1 <0> -0.5630 17 O6 0.2775 -1.3517 -3.3939 O.3 1 <0> -0.5560 18 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0496 19 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0436 20 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.0926 21 H8 1.4313 0.1075 -1.4857 H 1 <0> 0.0936 22 H9 -0.3454 -3.5112 -2.2512 H 1 <0> 0.0803 23 H10 2.6711 -2.5225 0.5829 H 1 <0> 0.3879 24 H11 0.1303 -4.7717 0.4124 H 1 <0> 0.3812 25 H12 -1.5378 -4.8405 -0.6647 H 1 <0> 0.3820 26 H13 -3.1472 -2.5320 -2.5683 H 1 <0> 0.3926 27 H14 -0.3129 -1.5156 -4.1421 H 1 <0> 0.3938 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 11 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 6 1 11 4 17 1 12 6 7 1 13 6 8 1 14 6 16 1 15 8 9 1 16 8 15 1 17 8 22 1 18 9 10 1 19 9 11 1 20 9 14 1 21 11 12 1 22 11 13 1 23 13 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 @MOLECULE ZINC03807917 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1420 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1246 3 C3 -1.4163 -0.5350 0.0756 C.3 1 <0> -0.0982 4 C4 -2.0764 0.1074 1.3055 C.3 1 <0> -0.1207 5 C5 -1.2977 -0.1878 2.5844 C.3 1 <0> -0.0675 6 H1 -1.3420 -1.2602 2.7740 H 1 <0> 0.0683 7 C6 0.1764 0.2220 2.4631 C.3 1 <0> -0.0703 8 H2 0.2586 1.3009 2.3311 H 1 <0> 0.0871 9 C7 0.7518 -0.5240 1.2577 C.3 1 <0> -0.0785 10 H3 0.6134 -1.5994 1.3697 H 1 <0> 0.0838 11 C8 2.2040 -0.1836 0.8989 C.3 1 <0> -0.1120 12 C9 2.2738 -0.5532 -0.6080 C.3 1 <0> -0.1838 13 C10 0.8451 -0.4923 -1.1387 C.2 1 <0> 0.3792 14 O1 0.4693 -0.7791 -2.2500 O.2 1 <0> -0.4388 15 C11 0.8999 -0.2123 3.7427 C.3 1 <0> -0.0835 16 C12 0.2061 0.3862 4.9312 C.2 1 <0> -0.1549 17 C13 -1.0538 0.7104 4.9287 C.2 1 <0> -0.1043 18 C14 -1.9435 0.5327 3.7563 C.3 1 <0> -0.0154 19 C15 -3.2170 -0.2013 4.1855 C.3 1 <0> -0.1039 20 C16 -3.8458 0.5263 5.3756 C.3 1 <0> -0.1183 21 C17 -2.8844 0.4916 6.5651 C.3 1 <0> 0.1078 22 H4 -2.6296 -0.5427 6.7962 H 1 <0> 0.0593 23 C18 -1.6469 1.3019 6.1964 C.3 1 <0> -0.1152 24 O2 -3.5096 1.0931 7.7006 O.3 1 <0> -0.5698 25 C19 -2.3527 1.9312 3.2898 C.3 1 <0> -0.1522 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0615 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0595 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0810 29 H8 -1.9633 -0.2593 -0.8260 H 1 <0> 0.0706 30 H9 -1.4018 -1.6193 0.1855 H 1 <0> 0.0657 31 H10 -2.1246 1.1865 1.1600 H 1 <0> 0.0767 32 H11 -3.0895 -0.2814 1.4087 H 1 <0> 0.0659 33 H12 2.4004 0.8784 1.0465 H 1 <0> 0.0780 34 H13 2.8986 -0.7911 1.4791 H 1 <0> 0.0776 35 H14 2.9004 0.1631 -1.1395 H 1 <0> 0.0980 36 H15 2.6737 -1.5602 -0.7273 H 1 <0> 0.0973 37 H16 0.8817 -1.2994 3.8200 H 1 <0> 0.0739 38 H17 1.9330 0.1338 3.7120 H 1 <0> 0.0728 39 H18 0.7793 0.5554 5.8308 H 1 <0> 0.1037 40 H19 -3.9235 -0.2192 3.3557 H 1 <0> 0.0736 41 H20 -2.9683 -1.2226 4.4738 H 1 <0> 0.0641 42 H21 -4.0478 1.5620 5.1024 H 1 <0> 0.0743 43 H22 -4.7795 0.0350 5.6492 H 1 <0> 0.0691 44 H23 -0.9277 1.2192 7.0113 H 1 <0> 0.0664 45 H24 -1.8957 2.3501 6.0308 H 1 <0> 0.0830 46 H25 -2.9562 1.1059 8.4935 H 1 <0> 0.3781 47 H26 -3.0607 1.8466 2.4654 H 1 <0> 0.0640 48 H27 -2.8193 2.4678 4.1159 H 1 <0> 0.0589 49 H28 -1.4694 2.4756 2.9557 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 2 33 16 39 1 34 17 23 1 35 17 18 1 36 18 19 1 37 18 25 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 23 1 46 21 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC03807804 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1404 1.0961 -0.4391 C.ar 1 <0> -0.1020 2 C2 0.9979 1.8788 -0.4898 C.ar 1 <0> -0.1176 3 C3 2.2443 1.2953 -0.3597 C.ar 1 <0> -0.1015 4 C4 2.3524 -0.0709 -0.1784 C.ar 1 <0> -0.0957 5 C5 1.2140 -0.8534 -0.1268 C.ar 1 <0> -0.0879 6 C6 -0.0323 -0.2701 -0.2583 C.ar 1 <0> -0.1206 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.3033 8 C8 3.5548 -2.1991 0.1055 C.ar 1 <0> -0.0980 9 C9 4.1018 -3.0454 -0.8408 C.ar 1 <0> -0.0924 10 C10 3.9584 -4.4140 -0.7096 C.ar 1 <0> -0.1192 11 C11 3.2684 -4.9364 0.3683 C.ar 1 <0> -0.1040 12 C12 2.7222 -4.0902 1.3152 C.ar 1 <0> -0.1220 13 C13 2.8693 -2.7218 1.1862 C.ar 1 <0> -0.0909 14 C14 4.5372 -0.4037 -1.2609 C.ar 1 <0> -0.0899 15 C15 5.7856 0.1744 -1.1262 C.ar 1 <0> -0.0993 16 C16 6.5434 0.4528 -2.2482 C.ar 1 <0> -0.1105 17 C17 6.0533 0.1533 -3.5058 C.ar 1 <0> -0.0985 18 C18 4.8053 -0.4246 -3.6418 C.ar 1 <0> -0.1111 19 C19 4.0487 -0.7087 -2.5187 C.ar 1 <0> -0.0192 20 Cl1 2.4837 -1.4408 -2.6883 Cl 1 <0> -0.0484 21 N1 4.3811 -0.1702 1.1495 N.pl3 1 <0> -0.4460 22 C20 5.5751 -0.5924 1.6690 C.2 1 <0> -0.0513 23 C21 5.8188 0.1680 2.7534 C.2 1 <0> -0.0258 24 N2 4.8014 1.0309 2.8923 N.2 1 <0> -0.4890 25 C22 3.9390 0.8376 1.9322 C.2 1 <0> 0.1875 26 H1 -1.1143 1.5526 -0.5363 H 1 <0> 0.1257 27 H2 0.9135 2.9461 -0.6315 H 1 <0> 0.1275 28 H3 3.1337 1.9067 -0.4001 H 1 <0> 0.1221 29 H4 1.2985 -1.9209 0.0142 H 1 <0> 0.1329 30 H5 -0.9216 -0.8816 -0.2183 H 1 <0> 0.1255 31 H6 4.6409 -2.6372 -1.6830 H 1 <0> 0.1253 32 H7 4.3851 -5.0750 -1.4493 H 1 <0> 0.1258 33 H8 3.1557 -6.0056 0.4705 H 1 <0> 0.1257 34 H9 2.1828 -4.4983 2.1571 H 1 <0> 0.1266 35 H10 2.4458 -2.0608 1.9279 H 1 <0> 0.1217 36 H11 6.1689 0.4089 -0.1441 H 1 <0> 0.1411 37 H12 7.5185 0.9047 -2.1424 H 1 <0> 0.1336 38 H13 6.6456 0.3714 -4.3821 H 1 <0> 0.1361 39 H14 4.4225 -0.6582 -4.6243 H 1 <0> 0.1382 40 H15 6.2011 -1.3835 1.2836 H 1 <0> 0.1702 41 H16 6.6821 0.0956 3.3983 H 1 <0> 0.1703 42 H17 3.0222 1.3901 1.7888 H 1 <0> 0.2017 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 7 14 1 15 7 21 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 31 1 20 10 11 ar 21 10 32 1 22 11 12 ar 23 11 33 1 24 12 13 ar 25 12 34 1 26 13 35 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 36 1 31 16 17 ar 32 16 37 1 33 17 18 ar 34 17 38 1 35 18 19 ar 36 18 39 1 37 19 20 1 38 21 25 1 39 21 22 1 40 22 23 2 41 22 40 1 42 23 24 1 43 23 41 1 44 24 25 2 45 25 42 1 @MOLECULE ZINC00164451 14 14 0 0 0 SMALL USER_CHARGES 2-fluorobenzoic acid @ATOM 1 C1 0.1191 5.1908 0.0284 C.ar 1 <0> -0.1544 2 C2 1.3451 5.8346 0.0202 C.ar 1 <0> -0.0977 3 C3 2.5178 5.1034 0.0055 C.ar 1 <0> -0.1786 4 C4 2.4738 3.7209 -0.0016 C.ar 1 <0> 0.1282 5 C5 1.2382 3.0653 0.0067 C.ar 1 <0> -0.1530 6 C6 0.0585 3.8138 0.0162 C.ar 1 <0> -0.0508 7 C7 1.1810 1.5908 -0.0007 C.2 1 <0> 0.4879 8 O1 2.2087 0.9430 -0.0140 O.co2 1 <0> -0.6180 9 F1 3.6202 3.0063 -0.0169 F 1 <0> -0.1236 10 H1 -0.7926 5.7696 0.0396 H 1 <0> 0.1225 11 H2 1.3851 6.9138 0.0249 H 1 <0> 0.1235 12 H3 3.4703 5.6124 -0.0009 H 1 <0> 0.1276 13 H4 -0.8991 3.3144 0.0181 H 1 <0> 0.1386 14 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7522 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC04416913 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2203 1.6108 0.0174 C.3 1 <0> -0.1555 2 C2 0.1174 0.0849 0.0419 C.3 1 <0> -0.0419 3 C3 -1.3240 -0.3519 0.1441 C.3 1 <0> -0.1110 4 C4 -1.6676 -0.7269 1.5993 C.3 1 <0> -0.1078 5 C5 -0.9403 0.2291 2.5299 C.3 1 <0> -0.0719 6 H1 -1.0626 1.2477 2.1257 H 1 <0> 0.0750 7 C6 0.5554 -0.1171 2.5332 C.3 1 <0> -0.0749 8 H2 0.7094 -1.0112 3.1660 H 1 <0> 0.0705 9 C7 0.9776 -0.5346 1.1596 C.3 1 <0> -0.0688 10 H3 0.8867 -1.6388 1.0940 H 1 <0> 0.0730 11 C8 2.4000 -0.1625 0.7172 C.3 1 <0> -0.1156 12 C9 2.3513 -0.3606 -0.8227 C.3 1 <0> -0.1201 13 C10 0.8538 -0.4370 -1.2105 C.3 1 <0> -0.1345 14 H4 0.5592 -1.4597 -1.4147 H 1 <0> 0.1003 15 C11 0.5673 0.4598 -2.3830 C.2 1 <0> 0.3618 16 O1 1.3239 1.3616 -2.6525 O.2 1 <0> -0.4257 17 C12 -0.6639 0.2331 -3.2219 C.3 1 <0> 0.0236 18 O2 -0.7139 1.2063 -4.2672 O.3 1 <0> -0.5550 19 C13 1.3505 0.9986 3.1889 C.3 1 <0> -0.1084 20 C14 0.9074 1.0838 4.6643 C.3 1 <0> -0.0985 21 C15 -0.5981 1.2897 4.6843 C.2 1 <0> -0.0224 22 C16 -1.0802 2.3357 5.3462 C.2 1 <0> -0.2425 23 C17 -2.5215 2.6100 5.3297 C.2 1 <0> 0.3898 24 O3 -3.0701 3.2701 6.1846 O.2 1 <0> -0.4552 25 C18 -3.2797 2.0492 4.1394 C.3 1 <0> -0.1681 26 C19 -2.9442 0.5659 4.0290 C.3 1 <0> -0.1080 27 C20 -1.4608 0.2909 3.9554 C.3 1 <0> -0.0225 28 C21 -1.2596 -1.0683 4.6243 C.3 1 <0> -0.1495 29 H5 1.2331 1.9023 -0.2607 H 1 <0> 0.0676 30 H6 -0.4857 2.0110 -0.7103 H 1 <0> 0.0523 31 H7 -0.0132 2.0066 1.0058 H 1 <0> 0.0666 32 H8 -1.9798 0.4618 -0.1820 H 1 <0> 0.0658 33 H9 -1.4964 -1.2176 -0.5021 H 1 <0> 0.0676 34 H10 -2.7453 -0.6562 1.7447 H 1 <0> 0.0704 35 H11 -1.3463 -1.7531 1.7927 H 1 <0> 0.0670 36 H12 2.6456 0.8641 0.9722 H 1 <0> 0.0734 37 H13 3.1273 -0.8463 1.1615 H 1 <0> 0.0667 38 H14 2.8243 0.4837 -1.3224 H 1 <0> 0.0824 39 H15 2.8542 -1.2881 -1.0940 H 1 <0> 0.0686 40 H16 -0.6284 -0.7657 -3.6568 H 1 <0> 0.0792 41 H17 -1.5518 0.3257 -2.5965 H 1 <0> 0.0801 42 H18 -1.4823 1.1205 -4.8480 H 1 <0> 0.3849 43 H19 2.4144 0.7714 3.1460 H 1 <0> 0.0744 44 H20 1.1492 1.9469 2.6978 H 1 <0> 0.0689 45 H21 1.1741 0.1679 5.1824 H 1 <0> 0.0840 46 H22 1.3987 1.9339 5.1379 H 1 <0> 0.0769 47 H23 -0.4105 2.9844 5.8957 H 1 <0> 0.1343 48 H24 -4.3517 2.1792 4.2913 H 1 <0> 0.0918 49 H25 -2.9726 2.5684 3.2304 H 1 <0> 0.0979 50 H26 -3.3414 0.0524 4.9090 H 1 <0> 0.0705 51 H27 -3.4299 0.1565 3.1465 H 1 <0> 0.0853 52 H28 -0.1980 -1.3152 4.6333 H 1 <0> 0.0644 53 H29 -1.6320 -1.0281 5.6479 H 1 <0> 0.0570 54 H30 -1.8054 -1.8309 4.0688 H 1 <0> 0.0655 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 42 1 36 19 20 1 37 19 43 1 38 19 44 1 39 20 21 1 40 20 45 1 41 20 46 1 42 21 27 1 43 21 22 2 44 22 23 1 45 22 47 1 46 23 24 2 47 23 25 1 48 25 26 1 49 25 48 1 50 25 49 1 51 26 27 1 52 26 50 1 53 26 51 1 54 27 28 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE ZINC00331671 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0038 1.3737 -0.2452 C.ar 1 <0> -0.2177 2 C2 1.1661 2.0794 0.0213 C.ar 1 <0> -0.0651 3 C3 2.3384 1.3583 0.2699 C.ar 1 <0> -0.1667 4 C4 2.2887 -0.0462 0.2393 C.ar 1 <0> 0.1163 5 N1 1.1505 -0.6707 -0.0212 N.ar 1 <0> -0.4797 6 C5 0.0354 -0.0116 -0.2576 C.ar 1 <0> 0.0624 7 C6 3.5178 -0.8327 0.4995 C.2 1 <0> 0.5582 8 O1 4.1863 -0.6094 1.4979 O.co2 1 <0> -0.6408 9 O2 3.8628 -1.7046 -0.2842 O.co2 1 <0> -0.7068 10 C7 3.6067 2.0603 0.5592 C.2 1 <0> 0.5167 11 O3 3.6126 3.2729 0.7143 O.co2 1 <0> -0.7229 12 O4 4.6498 1.4282 0.6433 O.co2 1 <0> -0.6230 13 H1 -0.9201 1.8989 -0.4372 H 1 <0> 0.1113 14 H2 1.1668 3.1593 0.0362 H 1 <0> 0.1253 15 H3 -0.8712 -0.5607 -0.4650 H 1 <0> 0.1326 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 6 15 1 12 7 8 2 13 7 9 1 14 10 11 2 15 10 12 1 @MOLECULE ZINC13522720 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1818 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0584 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0887 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3339 5 O1 1.8814 -0.8597 1.1356 O.2 1 <0> -0.4032 6 C4 0.0241 -0.5577 2.5527 C.3 1 <0> 0.0983 7 H2 -0.5991 0.3286 2.6717 H 1 <0> 0.1422 8 C5 -0.8368 -1.7926 2.6169 C.2 1 <0> 0.1584 9 N1 -0.4010 -2.8981 3.1150 N.2 1 <0> -0.4326 10 C6 0.8587 -3.0148 3.6251 C.2 1 <0> 0.2991 11 C7 1.5944 -1.8674 3.9092 C.2 1 <0> -0.0261 12 C8 2.8836 -1.9907 4.4457 C.2 1 <0> 0.5533 13 O2 3.5485 -1.0020 4.7115 O.2 1 <0> -0.5268 14 N2 3.3713 -3.2334 4.6615 N.am 1 <0> -0.6452 15 H3 4.2604 -3.3467 5.0324 H 1 <0> 0.4174 16 C9 2.6166 -4.3258 4.3598 C.2 1 <0> 0.6223 17 N3 1.4055 -4.2185 3.8602 N.2 1 <0> -0.5437 18 N4 3.1363 -5.5766 4.5834 N.pl3 1 <0> -0.8219 19 N5 1.0183 -0.6115 3.6385 N.pl3 1 <0> -0.6987 20 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5495 21 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0692 22 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0757 23 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0751 24 H7 -1.8463 -1.7500 2.2354 H 1 <0> 0.1880 25 H8 4.0287 -5.6723 4.9513 H 1 <0> 0.4149 26 H9 2.6111 -6.3646 4.3736 H 1 <0> 0.4298 27 H10 1.2624 0.1806 4.1424 H 1 <0> 0.4194 28 H11 0.2557 -0.1806 -1.9994 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 2 14 8 24 1 15 9 10 1 16 10 17 1 17 10 11 2 18 11 12 1 19 11 19 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC06091875 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-(3-bromo-4-hydroxy-phenyl)-propanoic acid @ATOM 1 C1 1.1604 3.1653 0.0080 C.ar 1 <0> -0.0724 2 C2 -0.0430 3.8443 0.0227 C.ar 1 <0> -0.1283 3 C3 -1.2365 3.1381 0.0298 C.ar 1 <0> 0.1422 4 C4 -1.2189 1.7500 0.0173 C.ar 1 <0> -0.1183 5 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0980 6 C6 1.1758 1.7830 0.0004 C.ar 1 <0> -0.1128 7 C7 2.4899 1.0455 -0.0156 C.3 1 <0> -0.0826 8 C8 2.9211 0.8031 -1.4634 C.3 1 <0> -0.0116 9 H1 2.9491 1.7527 -1.9980 H 1 <0> 0.1400 10 C9 4.2913 0.1761 -1.4812 C.2 1 <0> 0.4546 11 O1 4.4082 -1.0159 -1.6407 O.co2 1 <0> -0.6136 12 Br1 -2.8438 0.7827 0.0204 Br 1 <0> -0.0260 13 O2 -2.4214 3.8039 0.0442 O.3 1 <0> -0.4837 14 H2 2.0900 3.7151 0.0028 H 1 <0> 0.1444 15 H3 -0.0541 4.9243 0.0282 H 1 <0> 0.1453 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1365 17 H5 3.2471 1.6412 0.4942 H 1 <0> 0.1257 18 H6 2.3759 0.0890 0.4945 H 1 <0> 0.0966 19 H7 1.9174 -0.9858 -1.6385 H 1 <0> 0.4343 20 H8 1.0485 0.3271 -2.1742 H 1 <0> 0.4169 21 H9 -2.7723 4.0013 -0.8349 H 1 <0> 0.3987 22 O3 5.3819 0.9418 -1.3198 O.co2 1 <0> -0.6987 23 N1 1.9725 -0.1001 -2.1386 N.4 1 <0> -0.6275 24 H10 2.2975 -0.2759 -3.0966 H 1 <0> 0.4384 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 13 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC04416914 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0442 1.5674 0.0048 C.3 1 <0> -0.1518 2 C2 -0.0049 0.0139 -0.0120 C.3 1 <0> -0.0295 3 C3 0.6468 -0.3534 -1.3179 C.3 1 <0> -0.1149 4 C4 1.2968 -1.7338 -1.3247 C.3 1 <0> -0.1275 5 C5 2.3151 -1.7768 -0.1804 C.3 1 <0> -0.0625 6 H1 2.9685 -0.9018 -0.2533 H 1 <0> 0.0774 7 C6 1.5377 -1.7071 1.1312 C.3 1 <0> -0.0715 8 H2 2.2601 -1.7348 1.9650 H 1 <0> 0.0694 9 C7 0.7682 -0.3967 1.2434 C.3 1 <0> -0.0683 10 H3 1.4680 0.4182 1.5350 H 1 <0> 0.0800 11 C8 -0.3247 -0.5651 2.3320 C.3 1 <0> -0.1197 12 C9 -1.5721 -1.0463 1.5649 C.3 1 <0> -0.1220 13 C10 -1.4535 -0.4375 0.1538 C.3 1 <0> -0.1279 14 H4 -2.1097 0.4498 0.1012 H 1 <0> 0.0949 15 C11 -1.9012 -1.4239 -0.8842 C.2 1 <0> 0.3627 16 O1 -1.7823 -2.6086 -0.6824 O.2 1 <0> -0.4183 17 C12 -2.4994 -0.9363 -2.1786 C.3 1 <0> 0.0216 18 O2 -2.8440 -2.0567 -2.9959 O.3 1 <0> -0.5530 19 C13 0.6165 -2.9150 1.2726 C.3 1 <0> -0.1317 20 C14 1.4587 -4.1957 1.3133 C.3 1 <0> -0.0994 21 C15 2.3329 -4.2430 0.0743 C.2 1 <0> -0.0103 22 C16 2.2987 -5.3487 -0.6664 C.2 1 <0> -0.2462 23 C17 3.1410 -5.4682 -1.8597 C.2 1 <0> 0.3892 24 O3 2.9142 -6.2898 -2.7234 O.2 1 <0> -0.4596 25 C18 4.3318 -4.5346 -1.9462 C.3 1 <0> -0.1672 26 C19 3.8513 -3.1233 -1.6155 C.3 1 <0> -0.1101 27 C20 3.1666 -3.0437 -0.2622 C.3 1 <0> -0.0246 28 C21 4.2761 -2.9358 0.7925 C.3 1 <0> -0.1450 29 H5 0.9738 1.9568 -0.0124 H 1 <0> 0.0589 30 H6 -0.5854 1.9266 -0.8705 H 1 <0> 0.0551 31 H7 -0.5483 1.9084 0.9090 H 1 <0> 0.0587 32 H8 -0.0486 -0.2611 -2.1476 H 1 <0> 0.0633 33 H9 1.4455 0.3868 -1.5082 H 1 <0> 0.0650 34 H10 0.5560 -2.5162 -1.2006 H 1 <0> 0.0784 35 H11 1.8028 -1.8718 -2.2831 H 1 <0> 0.0654 36 H12 -0.0227 -1.2919 3.0858 H 1 <0> 0.0749 37 H13 -0.5292 0.3956 2.8179 H 1 <0> 0.0641 38 H14 -1.5997 -2.1308 1.5089 H 1 <0> 0.0881 39 H15 -2.4766 -0.6767 2.0526 H 1 <0> 0.0662 40 H16 -3.3947 -0.3515 -1.9676 H 1 <0> 0.0784 41 H17 -1.7739 -0.3139 -2.7024 H 1 <0> 0.0808 42 H18 -3.2355 -1.8170 -3.8471 H 1 <0> 0.3849 43 H19 0.0528 -2.8494 2.2057 H 1 <0> 0.0718 44 H20 -0.0754 -2.9720 0.4368 H 1 <0> 0.0962 45 H21 2.0807 -4.1946 2.2073 H 1 <0> 0.0799 46 H22 0.7992 -5.0634 1.3302 H 1 <0> 0.0754 47 H23 1.6475 -6.1642 -0.3846 H 1 <0> 0.1319 48 H24 5.1015 -4.8476 -1.2415 H 1 <0> 0.0992 49 H25 4.7377 -4.5542 -2.9604 H 1 <0> 0.0910 50 H26 4.7186 -2.4552 -1.6024 H 1 <0> 0.0790 51 H27 3.1749 -2.7945 -2.3992 H 1 <0> 0.0748 52 H28 3.8289 -2.8452 1.7824 H 1 <0> 0.0623 53 H29 4.9002 -3.8287 0.7560 H 1 <0> 0.0586 54 H30 4.8874 -2.0567 0.5881 H 1 <0> 0.0636 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 42 1 36 19 20 1 37 19 43 1 38 19 44 1 39 20 21 1 40 20 45 1 41 20 46 1 42 21 27 1 43 21 22 2 44 22 23 1 45 22 47 1 46 23 24 2 47 23 25 1 48 25 26 1 49 25 48 1 50 25 49 1 51 26 27 1 52 26 50 1 53 26 51 1 54 27 28 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE ZINC00164447 17 17 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)acetonitrile @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0882 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1448 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.1126 4 C4 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1448 5 C5 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0882 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.1054 7 C7 1.2256 -2.1871 -0.0209 C.3 1 <0> 0.0188 8 C8 1.2177 -2.6707 -1.4111 C.1 1 <0> 0.2040 9 N1 1.2117 -3.0440 -2.4841 N.1 1 <0> -0.4273 10 O1 1.1601 3.4449 0.0090 O.3 1 <0> -0.4996 11 H1 -0.9260 -0.5563 0.0083 H 1 <0> 0.1318 12 H2 -0.9589 1.9049 0.0169 H 1 <0> 0.1323 13 H3 3.3144 1.9547 -0.0183 H 1 <0> 0.1323 14 H4 3.3387 -0.5065 -0.0325 H 1 <0> 0.1318 15 H5 2.1247 -2.5426 0.4824 H 1 <0> 0.1204 16 H6 0.3449 -2.5634 0.4997 H 1 <0> 0.1204 17 H7 1.1638 3.8337 0.8944 H 1 <0> 0.3938 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 3 17 10 17 1 @MOLECULE ZINC04416915 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1963 1.5997 0.0202 C.3 1 <0> -0.1561 2 C2 0.1062 0.0758 0.0402 C.3 1 <0> -0.0432 3 C3 -1.3319 -0.3674 0.1632 C.3 1 <0> -0.1065 4 C4 -1.8412 -0.0160 1.5711 C.3 1 <0> -0.1165 5 C5 -0.9983 -0.7065 2.6369 C.3 1 <0> -0.0618 6 H1 -1.0465 -1.7896 2.4375 H 1 <0> 0.0736 7 C6 0.4748 -0.2876 2.5392 C.3 1 <0> -0.0640 8 H2 1.0575 -0.9403 3.2282 H 1 <0> 0.0711 9 C7 0.9529 -0.5792 1.1474 C.3 1 <0> -0.0737 10 H3 0.8994 -1.6881 1.0026 H 1 <0> 0.0709 11 C8 2.3712 -0.1556 0.7506 C.3 1 <0> -0.1151 12 C9 2.3518 -0.3420 -0.7950 C.3 1 <0> -0.1191 13 C10 0.8589 -0.4258 -1.2090 C.3 1 <0> -0.1348 14 H4 0.5726 -1.4463 -1.4299 H 1 <0> 0.1004 15 C11 0.5831 0.4883 -2.3707 C.2 1 <0> 0.3628 16 O1 1.3453 1.3902 -2.6235 O.2 1 <0> -0.4263 17 C12 -0.6444 0.2789 -3.2195 C.3 1 <0> 0.0228 18 O2 -0.6841 1.2666 -4.2515 O.3 1 <0> -0.5549 19 C13 0.6900 1.1454 2.9975 C.3 1 <0> -0.1152 20 C14 0.2916 1.2664 4.4823 C.3 1 <0> -0.1014 21 C15 -1.1777 0.8785 4.5455 C.2 1 <0> -0.0162 22 C16 -2.0407 1.7460 5.0648 C.2 1 <0> -0.2438 23 C17 -3.4706 1.4145 5.0889 C.2 1 <0> 0.3897 24 O3 -4.2440 1.9324 5.8654 O.2 1 <0> -0.4565 25 C18 -3.9348 0.4113 4.0490 C.3 1 <0> -0.1695 26 C19 -3.0283 -0.8112 4.1239 C.3 1 <0> -0.1040 27 C20 -1.5573 -0.4730 4.0311 C.3 1 <0> -0.0273 28 C21 -0.8659 -1.4904 4.9516 C.3 1 <0> -0.1512 29 H5 1.2435 1.9015 -0.0019 H 1 <0> 0.0670 30 H6 -0.3108 1.9820 -0.8656 H 1 <0> 0.0525 31 H7 -0.2794 2.0035 0.9139 H 1 <0> 0.0684 32 H8 -1.9454 0.1424 -0.5836 H 1 <0> 0.0642 33 H9 -1.4037 -1.4467 0.0079 H 1 <0> 0.0683 34 H10 -1.8173 1.0584 1.7238 H 1 <0> 0.0674 35 H11 -2.8752 -0.3591 1.6614 H 1 <0> 0.0672 36 H12 2.5806 0.8729 1.0221 H 1 <0> 0.0736 37 H13 3.1083 -0.8259 1.2000 H 1 <0> 0.0666 38 H14 2.8297 0.5077 -1.2793 H 1 <0> 0.0830 39 H15 2.8640 -1.2658 -1.0635 H 1 <0> 0.0685 40 H16 -0.6110 -0.7140 -3.6679 H 1 <0> 0.0794 41 H17 -1.5354 0.3671 -2.5978 H 1 <0> 0.0803 42 H18 -1.4495 1.1923 -4.8377 H 1 <0> 0.3850 43 H19 1.7325 1.4293 2.8853 H 1 <0> 0.0734 44 H20 0.0483 1.8340 2.4515 H 1 <0> 0.0750 45 H21 0.8985 0.6047 5.0867 H 1 <0> 0.0843 46 H22 0.4142 2.3001 4.8035 H 1 <0> 0.0777 47 H23 -1.6915 2.6879 5.4656 H 1 <0> 0.1348 48 H24 -4.9669 0.1216 4.2555 H 1 <0> 0.0910 49 H25 -3.8764 0.8594 3.0560 H 1 <0> 0.1000 50 H26 -3.2033 -1.3233 5.0727 H 1 <0> 0.0714 51 H27 -3.2806 -1.4948 3.3127 H 1 <0> 0.0821 52 H28 0.2114 -1.3262 4.9304 H 1 <0> 0.0632 53 H29 -1.2324 -1.3662 5.9706 H 1 <0> 0.0578 54 H30 -1.0863 -2.5007 4.6069 H 1 <0> 0.0640 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 42 1 36 19 20 1 37 19 43 1 38 19 44 1 39 20 21 1 40 20 45 1 41 20 46 1 42 21 27 1 43 21 22 2 44 22 23 1 45 22 47 1 46 23 24 2 47 23 25 1 48 25 26 1 49 25 48 1 50 25 49 1 51 26 27 1 52 26 50 1 53 26 51 1 54 27 28 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE ZINC36478810 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2062 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3367 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4544 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0503 5 H1 -2.0013 -0.2884 0.6802 H 1 <0> 0.1253 6 C4 -1.8725 -0.8134 -1.4051 C.3 1 <0> 0.1241 7 H2 -1.1672 -1.2996 -2.0790 H 1 <0> 0.1024 8 C5 -3.2012 -1.5835 -1.4009 C.3 1 <0> 0.1233 9 N1 -4.1581 -0.8509 -0.5593 N.pl3 1 <0> -0.7078 10 C6 -4.2710 0.5226 -0.7072 C.2 1 <0> 0.4142 11 C7 -3.2702 1.2327 -1.3556 C.2 1 <0> -0.1099 12 C8 -3.3993 2.6187 -1.4927 C.2 1 <0> 0.5453 13 O2 -2.5363 3.2734 -2.0577 O.2 1 <0> -0.5512 14 N2 -4.4997 3.2173 -0.9868 N.am 1 <0> -0.6507 15 H3 -4.6097 4.1774 -1.0699 H 1 <0> 0.4140 16 C9 -5.4545 2.4761 -0.3612 C.2 1 <0> 0.6365 17 N3 -5.3389 1.1720 -0.2287 N.2 1 <0> -0.5938 18 N4 -6.5646 3.1043 0.1441 N.pl3 1 <0> -0.8240 19 N5 -2.1405 0.5571 -1.8699 N.pl3 1 <0> -0.7272 20 O3 -1.0497 -2.1092 0.4616 O.3 1 <0> -0.5412 21 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0794 22 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.1083 23 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0866 24 H7 -3.5869 -1.6558 -2.4178 H 1 <0> 0.0748 25 H8 -3.0451 -2.5829 -0.9949 H 1 <0> 0.1026 26 H9 -4.7031 -1.3221 0.0902 H 1 <0> 0.4103 27 H10 -6.6617 4.0651 0.0533 H 1 <0> 0.4148 28 H11 -7.2524 2.5875 0.5922 H 1 <0> 0.4280 29 H12 -1.5557 0.9857 -2.5143 H 1 <0> 0.4071 30 H13 -0.4267 -2.6033 -0.0888 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 6 1 9 4 20 1 10 6 7 1 11 6 19 1 12 6 8 1 13 8 9 1 14 8 24 1 15 8 25 1 16 9 10 1 17 9 26 1 18 10 17 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 16 1 26 16 17 2 27 16 18 1 28 18 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE ZINC00331715 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1784 2 C2 1.1698 2.0883 0.0021 C.ar 1 <0> -0.0831 3 C3 2.3773 1.4175 -0.0134 C.ar 1 <0> -0.1626 4 C4 2.3989 0.0304 -0.0210 C.ar 1 <0> 0.1392 5 C5 1.2070 -0.6796 -0.0130 C.ar 1 <0> -0.2190 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0811 7 O1 3.5855 -0.6319 -0.0368 O.3 1 <0> -0.2823 8 C7 3.5315 -2.0598 -0.0438 C.3 1 <0> -0.0070 9 C8 4.9322 -2.6155 -0.0612 C.2 1 <0> 0.5009 10 O2 5.8881 -1.8587 -0.0670 O.co2 1 <0> -0.6711 11 O3 5.1095 -3.8217 -0.0695 O.co2 1 <0> -0.6877 12 H1 -0.9596 1.9047 0.0260 H 1 <0> 0.1164 13 H2 1.1525 3.1682 0.0080 H 1 <0> 0.1229 14 H3 3.3038 1.9724 -0.0200 H 1 <0> 0.1288 15 H4 1.2211 -1.7595 -0.0193 H 1 <0> 0.1270 16 H5 -0.9260 -0.5563 0.0082 H 1 <0> 0.1184 17 H6 3.0134 -2.4083 0.8497 H 1 <0> 0.0593 18 H7 2.9951 -2.3988 -0.9302 H 1 <0> 0.0593 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 8 9 1 15 8 17 1 16 8 18 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC03869914 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1500 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0775 3 H1 0.5949 -0.3741 -0.8345 H 1 <0> 0.0816 4 C3 -1.4399 -0.5691 -0.0587 C.3 1 <0> 0.0441 5 H2 -1.7856 -0.6433 -1.0897 H 1 <0> 0.0737 6 C4 -1.2643 -1.9740 0.5675 C.3 1 <0> 0.0664 7 H3 -1.1669 -2.7297 -0.2120 H 1 <0> 0.0811 8 C5 0.0409 -1.8652 1.3794 C.3 1 <0> 0.2690 9 O1 0.5144 -0.5125 1.2525 O.3 1 <0> -0.3216 10 C6 -0.2328 -2.1866 2.8500 C.3 1 <0> 0.1403 11 O2 0.9825 -2.0832 3.5944 O.3 1 <0> -0.7542 12 P1 1.0661 -2.3551 5.1791 P.3 1 <0> 2.1440 13 O3 0.0328 -1.4407 5.9210 O.2 1 <0> -1.1921 14 O4 0.7353 -3.8588 5.4691 O.3 1 <0> -1.1986 15 O5 2.5114 -2.0306 5.6892 O.3 1 <0> -1.1734 16 O6 1.0160 -2.7688 0.8552 O.3 1 <0> -0.5791 17 O7 -2.3657 -2.2808 1.4248 O.3 1 <0> -0.5288 18 O8 -2.3336 0.2289 0.7201 O.3 1 <0> -0.5191 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7547 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1419 21 O10 0.9547 4.2935 -1.1940 O.2 1 <0> -1.2003 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1888 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1759 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0398 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0542 26 H6 -0.9629 -1.4809 3.2463 H 1 <0> 0.0555 27 H7 -0.6249 -3.2002 2.9335 H 1 <0> 0.0447 28 H8 1.8621 -2.7492 1.3230 H 1 <0> 0.4005 29 H9 -3.2206 -2.3047 0.9736 H 1 <0> 0.3627 30 H10 -3.2483 -0.0846 0.7135 H 1 <0> 0.3599 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 @MOLECULE ZINC01677413 19 18 0 0 0 SMALL USER_CHARGES 3-dimethylaminopropanoic acid @ATOM 1 C1 -4.8808 0.7265 -0.2090 C.3 1 <0> -0.0393 2 C2 -3.9425 2.3831 1.2870 C.3 1 <0> -0.0439 3 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0127 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1907 5 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4637 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6309 7 H1 -4.8991 -0.0330 0.5726 H 1 <0> 0.1194 8 H2 -5.8177 1.2834 -0.1965 H 1 <0> 0.1149 9 H3 -4.7565 0.2462 -1.1796 H 1 <0> 0.1183 10 H4 -3.1361 3.1071 1.4041 H 1 <0> 0.1221 11 H5 -4.8993 2.9048 1.2678 H 1 <0> 0.1150 12 H6 -3.9268 1.6835 2.1228 H 1 <0> 0.1198 13 H7 -2.4168 0.3088 -0.8748 H 1 <0> 0.1286 14 H8 -2.4084 0.2992 0.9051 H 1 <0> 0.1305 15 H9 -1.3915 2.5607 0.9126 H 1 <0> 0.0871 16 H10 -1.4000 2.5704 -0.8673 H 1 <0> 0.0867 17 N1 -3.7604 1.6660 0.0074 N.4 1 <0> -0.4001 18 H11 -3.7455 2.3494 -0.7587 H 1 <0> 0.4262 19 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7402 @BOND 1 1 7 1 2 1 8 1 3 1 9 1 4 1 17 1 5 2 10 1 6 2 11 1 7 2 12 1 8 2 17 1 9 3 4 1 10 3 13 1 11 3 14 1 12 3 17 1 13 4 5 1 14 4 15 1 15 4 16 1 16 5 6 2 17 5 19 1 18 17 18 1 @MOLECULE ZINC06091892 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-(3-bromo-4-hydroxy-phenyl)-propanoic acid @ATOM 1 C1 -1.2183 1.7509 0.0173 C.ar 1 <0> -0.1129 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1296 3 C3 1.1785 1.7860 0.0004 C.ar 1 <0> 0.1413 4 C4 1.1563 3.1741 0.0081 C.ar 1 <0> -0.1139 5 C5 -0.0522 3.8442 0.0233 C.ar 1 <0> -0.0619 6 C6 -1.2382 3.1331 0.0313 C.ar 1 <0> -0.1138 7 C7 -2.5547 3.8663 0.0483 C.3 1 <0> -0.0863 8 C8 -3.0146 4.1222 -1.3883 C.3 1 <0> -0.0114 9 H1 -2.2307 4.6491 -1.9323 H 1 <0> 0.1395 10 C9 -4.2664 4.9611 -1.3731 C.2 1 <0> 0.4574 11 O1 -5.3459 4.4380 -1.5176 O.co2 1 <0> -0.6135 12 Br1 2.7779 4.1468 -0.0028 Br 1 <0> -0.0215 13 O2 2.3656 1.1242 -0.0150 O.3 1 <0> -0.4835 14 H2 -2.1461 1.1980 0.0187 H 1 <0> 0.1351 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1446 16 H4 -0.0704 4.9240 0.0293 H 1 <0> 0.1466 17 H5 -3.3000 3.2627 0.5663 H 1 <0> 0.0984 18 H6 -2.4340 4.8178 0.5661 H 1 <0> 0.1245 19 H7 -4.0163 2.3321 -1.5635 H 1 <0> 0.4344 20 H8 -3.5358 2.9782 -3.0187 H 1 <0> 0.4351 21 H9 2.7005 0.9377 -0.9028 H 1 <0> 0.3989 22 O3 -4.1821 6.2893 -1.1991 O.co2 1 <0> -0.6978 23 N1 -3.2697 2.8288 -2.0468 N.4 1 <0> -0.6275 24 H10 -2.4151 2.2605 -2.0169 H 1 <0> 0.4177 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 13 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC03869915 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1438 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0891 3 H1 0.6117 -0.3781 0.8246 H 1 <0> 0.0860 4 C3 -1.4398 -0.5620 0.1043 C.3 1 <0> 0.0426 5 H2 -2.1399 0.0524 -0.4618 H 1 <0> 0.0870 6 C4 -1.2628 -1.9583 -0.5523 C.3 1 <0> 0.0645 7 H3 -2.1955 -2.2952 -1.0049 H 1 <0> 0.0810 8 C5 -0.1968 -1.6792 -1.6335 C.3 1 <0> 0.2766 9 O1 0.5060 -0.4890 -1.2527 O.3 1 <0> -0.3333 10 C6 0.7806 -2.8535 -1.7141 C.3 1 <0> 0.1270 11 O2 1.7635 -2.5872 -2.7167 O.3 1 <0> -0.7519 12 P1 2.9532 -3.6120 -3.0723 P.3 1 <0> 2.1430 13 O3 3.7545 -3.9541 -1.7703 O.2 1 <0> -1.1928 14 O4 2.3482 -4.9261 -3.6736 O.3 1 <0> -1.1981 15 O5 3.9146 -2.9530 -4.1192 O.3 1 <0> -1.1725 16 O6 -0.8300 -1.4857 -2.8999 O.3 1 <0> -0.5674 17 O7 -0.7890 -2.9120 0.4006 O.3 1 <0> -0.5269 18 O8 -1.8503 -0.6815 1.4678 O.3 1 <0> -0.5400 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7470 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1416 21 O10 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1951 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1976 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1714 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0382 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0427 26 H6 1.2715 -2.9844 -0.7497 H 1 <0> 0.0560 27 H7 0.2364 -3.7623 -1.9711 H 1 <0> 0.0396 28 H8 -0.2146 -1.3058 -3.6239 H 1 <0> 0.4033 29 H9 -1.3888 -3.0552 1.1454 H 1 <0> 0.3685 30 H10 -2.7466 -1.0269 1.5799 H 1 <0> 0.3634 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 @MOLECULE ZINC00901061 16 15 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybutanoic acid @ATOM 1 C1 -3.3078 -1.3827 -1.3360 C.3 1 <0> 0.0493 2 C2 -2.0552 -0.5055 -1.2885 C.3 1 <0> 0.0946 3 H1 -2.3452 0.5445 -1.3281 H 1 <0> 0.1148 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0309 5 H2 -1.8983 -0.4593 0.8596 H 1 <0> 0.1080 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4508 7 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6285 8 O2 -1.0140 -2.1727 0.1175 O.3 1 <0> -0.5569 9 O3 -1.2173 -0.8107 -2.4050 O.3 1 <0> -0.5426 10 O4 -4.0801 -1.0481 -2.4908 O.3 1 <0> -0.5666 11 H3 -3.0152 -2.4315 -1.3860 H 1 <0> 0.0518 12 H4 -3.9037 -1.2141 -0.4390 H 1 <0> 0.0525 13 H5 -0.4775 -2.5235 -0.6065 H 1 <0> 0.3695 14 H6 -0.9205 -1.7305 -2.4342 H 1 <0> 0.3619 15 H7 -4.8910 -1.5664 -2.5854 H 1 <0> 0.3705 16 O5 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.7599 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 16 1 13 8 13 1 14 9 14 1 15 10 15 1 @MOLECULE ZINC00895291 20 19 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxypentanoic acid @ATOM 1 C1 1.2036 1.4640 -2.4970 C.3 1 <0> 0.0475 2 C2 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0822 3 H1 2.9933 1.6528 -1.3129 H 1 <0> 0.1089 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0627 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1173 6 C4 2.0636 1.1140 1.2377 C.3 1 <0> 0.0371 7 H3 3.0180 1.6389 1.2773 H 1 <0> 0.1048 8 C5 1.2635 1.4323 2.4744 C.2 1 <0> 0.4477 9 O1 0.8503 0.5377 3.1735 O.co2 1 <0> -0.6293 10 O2 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5355 11 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5467 12 O4 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5299 13 O5 1.9547 1.1658 -3.6756 O.3 1 <0> -0.5677 14 H4 0.2889 0.8713 -2.4895 H 1 <0> 0.0536 15 H5 0.9498 2.5240 -2.4864 H 1 <0> 0.0542 16 H6 1.4895 -0.8253 1.1328 H 1 <0> 0.3604 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3625 18 H8 1.4676 -0.8129 -1.1657 H 1 <0> 0.3609 19 H9 1.4853 1.3550 -4.4995 H 1 <0> 0.3736 20 O6 1.0099 2.7098 2.7993 O.co2 1 <0> -0.7642 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 20 1 16 10 16 1 17 11 17 1 18 12 18 1 19 13 19 1 @MOLECULE ZINC05159450 25 26 0 0 0 SMALL USER_CHARGES 3-[(2S)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl]pyridine @ATOM 1 C1 -2.4566 3.2230 1.8261 C.3 1 <0> 0.0149 2 N1 -1.5799 2.5316 0.8777 N.pl3 1 <0> -0.4046 3 C2 -0.7743 1.6002 1.2094 C.2 1 <0> 0.2977 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1543 5 C4 -0.8156 1.6254 -1.2008 C.3 1 <0> -0.1327 6 C5 -1.5301 2.8368 -0.5567 C.3 1 <0> 0.1215 7 H1 -0.9602 3.7494 -0.7316 H 1 <0> 0.1461 8 C6 -2.9245 2.9773 -1.1107 C.ar 1 <0> -0.1885 9 C7 -3.1962 3.9101 -2.1002 C.ar 1 <0> -0.0444 10 C8 -4.4925 4.0010 -2.5831 C.ar 1 <0> -0.1580 11 C9 -5.4662 3.1716 -2.0591 C.ar 1 <0> 0.1268 12 N2 -5.1725 2.2994 -1.1149 N.ar 1 <0> -0.4722 13 C10 -3.9497 2.1822 -0.6350 C.ar 1 <0> 0.1109 14 H2 -3.4104 2.6990 1.8877 H 1 <0> 0.1206 15 H3 -1.9869 3.2396 2.8095 H 1 <0> 0.1247 16 H4 -2.6249 4.2451 1.4866 H 1 <0> 0.1203 17 H5 -0.6528 1.2252 2.2149 H 1 <0> 0.2267 18 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1450 19 H7 1.0029 1.4815 0.0004 H 1 <0> 0.1488 20 H8 -0.1509 1.9425 -2.0045 H 1 <0> 0.1278 21 H9 -1.5350 0.8877 -1.5561 H 1 <0> 0.1080 22 H10 -2.4157 4.5478 -2.4881 H 1 <0> 0.1464 23 H11 -4.7391 4.7132 -3.3567 H 1 <0> 0.1520 24 H12 -6.4793 3.2390 -2.4270 H 1 <0> 0.1709 25 H13 -3.7471 1.4561 0.1384 H 1 <0> 0.1456 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 20 1 14 5 21 1 15 6 7 1 16 6 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 22 1 21 10 11 ar 22 10 23 1 23 11 12 ar 24 11 24 1 25 12 13 ar 26 13 25 1 @MOLECULE ZINC03869917 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1480 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0874 3 H1 0.6117 -0.3781 0.8246 H 1 <0> 0.0877 4 C3 -1.4398 -0.5620 0.1043 C.3 1 <0> 0.0447 5 H2 -1.7527 -0.6538 1.1444 H 1 <0> 0.0765 6 C4 -1.2628 -1.9583 -0.5523 C.3 1 <0> 0.0617 7 H3 -2.1955 -2.2952 -1.0049 H 1 <0> 0.0820 8 C5 -0.1968 -1.6792 -1.6335 C.3 1 <0> 0.2831 9 O1 0.5060 -0.4890 -1.2527 O.3 1 <0> -0.3356 10 C6 0.7806 -2.8535 -1.7141 C.3 1 <0> 0.1257 11 O2 1.7635 -2.5872 -2.7167 O.3 1 <0> -0.7514 12 P1 2.9532 -3.6120 -3.0723 P.3 1 <0> 2.1434 13 O3 3.7545 -3.9541 -1.7703 O.2 1 <0> -1.1934 14 O4 2.3482 -4.9261 -3.6736 O.3 1 <0> -1.1984 15 O5 3.9146 -2.9530 -4.1192 O.3 1 <0> -1.1727 16 O6 -0.8300 -1.4857 -2.8999 O.3 1 <0> -0.5624 17 O7 -0.7890 -2.9120 0.4006 O.3 1 <0> -0.5317 18 O8 -2.3578 0.2440 -0.6371 O.3 1 <0> -0.5242 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7515 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1438 21 O10 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1952 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1996 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1733 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0500 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0345 26 H6 1.2715 -2.9844 -0.7497 H 1 <0> 0.0539 27 H7 0.2364 -3.7623 -1.9711 H 1 <0> 0.0381 28 H8 -0.2146 -1.3058 -3.6239 H 1 <0> 0.4004 29 H9 -1.3888 -3.0552 1.1454 H 1 <0> 0.3681 30 H10 -3.2725 -0.0677 -0.6016 H 1 <0> 0.3602 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 @MOLECULE ZINC00901058 16 15 0 0 0 SMALL USER_CHARGES 2,3,4-trihydroxybutanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0460 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0977 3 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0956 4 C3 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0326 5 H2 0.9829 1.2737 2.5386 H 1 <0> 0.0990 6 C4 -0.7691 1.4573 3.7432 C.2 1 <0> 0.4423 7 O1 -1.3658 0.6751 4.4447 O.co2 1 <0> -0.6346 8 O2 -0.1458 -0.4537 2.4363 O.3 1 <0> -0.5568 9 O3 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5265 10 O4 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5665 11 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0595 12 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0448 13 H5 -1.0502 -0.7944 2.4021 H 1 <0> 0.3743 14 H6 0.2576 3.3450 1.3680 H 1 <0> 0.3674 15 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3701 16 O5 -0.7345 2.7592 4.0683 O.co2 1 <0> -0.7448 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 16 1 13 8 13 1 14 9 14 1 15 10 15 1 @MOLECULE ZINC12503733 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0850 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0747 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1051 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0860 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1837 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1066 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0702 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0420 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0741 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0503 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5682 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5573 13 O3 2.1377 1.1286 3.6532 O.3 1 <0> -0.5158 14 O4 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7231 15 P1 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1197 16 O5 -2.2621 -0.4617 4.0992 O.2 1 <0> -1.1892 17 O6 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1725 18 O7 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1670 19 O8 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5396 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5582 21 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0660 22 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0821 23 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3733 24 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3669 25 H9 3.0559 1.4261 3.7121 H 1 <0> 0.3602 26 H10 -1.2025 3.3994 0.5160 H 1 <0> 0.3659 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3790 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 19 26 1 27 20 27 1 @MOLECULE ZINC19203125 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5078 -0.4281 0.3778 C.3 1 <0> -0.1305 2 C2 -0.0548 -0.0347 0.1044 C.3 1 <0> -0.0890 3 C3 0.0738 1.4897 0.1271 C.3 1 <0> -0.1538 4 C4 0.8485 -0.6389 1.1814 C.3 1 <0> 0.0797 5 O1 0.4552 -0.1467 2.4640 O.3 1 <0> -0.5656 6 C5 0.3664 -0.5617 -1.2689 C.3 1 <0> 0.1003 7 H1 -0.2110 -0.0579 -2.0441 H 1 <0> 0.1267 8 C6 1.8340 -0.2933 -1.4814 C.2 1 <0> 0.4784 9 O2 2.6287 -1.2089 -1.4495 O.2 1 <0> -0.5373 10 N1 2.2634 0.9641 -1.7070 N.am 1 <0> -0.7240 11 C7 3.6720 1.2112 -2.0249 C.3 1 <0> 0.1375 12 C8 3.8923 2.7108 -2.2336 C.3 1 <0> -0.1961 13 C9 5.3413 2.9650 -2.5607 C.2 1 <0> 0.4954 14 O3 6.1251 2.0331 -2.6213 O.co2 1 <0> -0.6926 15 O4 5.7297 4.1025 -2.7647 O.co2 1 <0> -0.7003 16 O5 0.1252 -1.9687 -1.3338 O.3 1 <0> -0.5351 17 H2 -2.1571 0.0451 -0.3587 H 1 <0> 0.0562 18 H3 -1.6100 -1.5112 0.3098 H 1 <0> 0.0611 19 H4 -1.7915 -0.0986 1.3774 H 1 <0> 0.0660 20 H5 -0.3448 1.8758 1.0565 H 1 <0> 0.0737 21 H6 1.1259 1.7666 0.0598 H 1 <0> 0.0663 22 H7 -0.4681 1.9127 -0.7188 H 1 <0> 0.0611 23 H8 0.7569 -1.7249 1.1652 H 1 <0> 0.0468 24 H9 1.8837 -0.3586 0.9865 H 1 <0> 0.0519 25 H10 0.9860 -0.4888 3.1963 H 1 <0> 0.3800 26 H11 1.6398 1.7056 -1.6587 H 1 <0> 0.3971 27 H12 4.2966 0.8632 -1.2022 H 1 <0> 0.0694 28 H13 3.9385 0.6747 -2.9355 H 1 <0> 0.0694 29 H14 3.2677 3.0588 -3.0563 H 1 <0> 0.0638 30 H15 3.6259 3.2474 -1.3230 H 1 <0> 0.0635 31 H16 0.6079 -2.4814 -0.6711 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 25 1 15 6 7 1 16 6 8 1 17 6 16 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 29 1 27 12 30 1 28 13 14 2 29 13 15 1 30 16 31 1 @MOLECULE ZINC00895289 20 19 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxypentanoic acid @ATOM 1 C1 0.0906 5.7036 -2.5830 C.3 1 <0> 0.0449 2 C2 0.6925 5.1634 -1.2842 C.3 1 <0> 0.0831 3 H1 0.1256 5.5447 -0.4349 H 1 <0> 0.1013 4 C3 0.6331 3.6345 -1.2919 C.3 1 <0> 0.0688 5 H2 1.2000 3.2532 -2.1412 H 1 <0> 0.0916 6 C4 1.2350 3.0943 0.0069 C.3 1 <0> 0.0383 7 H3 0.6681 3.4756 0.8562 H 1 <0> 0.0962 8 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4390 9 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6355 10 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5379 11 O3 -0.7275 3.2112 -1.3986 O.3 1 <0> -0.5299 12 O4 2.0532 5.5867 -1.1775 O.3 1 <0> -0.5311 13 O5 0.0393 7.1306 -2.5268 O.3 1 <0> -0.5674 14 H4 0.7091 5.3952 -3.4259 H 1 <0> 0.0457 15 H5 -0.9174 5.3084 -2.7083 H 1 <0> 0.0629 16 H6 3.1600 3.2138 -0.6105 H 1 <0> 0.3660 17 H7 -1.2919 3.5150 -0.6746 H 1 <0> 0.3732 18 H8 2.6175 5.2829 -1.9016 H 1 <0> 0.3661 19 H9 -0.3322 7.5423 -3.3190 H 1 <0> 0.3733 20 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7487 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 20 1 16 10 16 1 17 11 17 1 18 12 18 1 19 13 19 1 @MOLECULE ZINC00902050 22 21 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-isopropyl-butanedioic acid @ATOM 1 C1 -0.4723 4.5054 2.7688 C.3 1 <0> -0.1509 2 C2 -0.3308 3.7161 1.4658 C.3 1 <0> -0.0661 3 C3 1.0570 3.0747 1.4063 C.3 1 <0> -0.1413 4 C4 -1.4003 2.6233 1.4127 C.3 1 <0> -0.1406 5 H1 -1.3434 2.0151 2.3154 H 1 <0> 0.0737 6 C5 -1.1656 1.7391 0.1864 C.3 1 <0> 0.0866 7 H2 -0.1783 1.2819 0.2517 H 1 <0> 0.0766 8 C6 -2.2165 0.6601 0.1364 C.2 1 <0> 0.4557 9 O1 -3.0178 0.6386 -0.7676 O.co2 1 <0> -0.6224 10 O2 -1.2442 2.5357 -0.9974 O.3 1 <0> -0.5792 11 C7 -2.7636 3.2588 1.3203 C.2 1 <0> 0.4702 12 O3 -3.4746 3.0282 0.3709 O.co2 1 <0> -0.6134 13 H3 -1.4610 4.9623 2.8112 H 1 <0> 0.0984 14 H4 -0.3465 3.8323 3.6168 H 1 <0> 0.0366 15 H5 0.2896 5.2839 2.8066 H 1 <0> 0.0221 16 H6 -0.4566 4.3892 0.6177 H 1 <0> 0.0585 17 H7 1.1979 2.6030 0.4338 H 1 <0> 0.0539 18 H8 1.8181 3.8413 1.5519 H 1 <0> 0.0368 19 H9 1.1438 2.3229 2.1907 H 1 <0> 0.0462 20 H10 -2.0974 2.9739 -1.1206 H 1 <0> 0.3827 21 O4 -2.2589 -0.2802 1.0933 O.co2 1 <0> -0.7997 22 O5 -3.1881 4.0811 2.2926 O.co2 1 <0> -0.7844 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 16 1 8 3 17 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 11 1 14 6 7 1 15 6 8 1 16 6 10 1 17 8 9 2 18 8 21 1 19 10 20 1 20 11 12 2 21 11 22 1 @MOLECULE ZINC00332026 16 16 0 0 0 SMALL USER_CHARGES 3-phenylprop-2-ynoic acid @ATOM 1 C1 -0.0167 1.3798 0.0096 C.ar 1 <0> -0.1275 2 C2 1.1681 2.0954 0.0022 C.ar 1 <0> -0.1189 3 C3 2.3774 1.4333 -0.0129 C.ar 1 <0> -0.1046 4 C4 2.4048 0.0350 -0.0211 C.ar 1 <0> 0.0457 5 C5 1.2033 -0.6808 -0.0135 C.ar 1 <0> -0.1052 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1190 7 C7 3.6566 -0.6603 -0.0377 C.1 1 <0> -0.1936 8 C8 4.6829 -1.2302 -0.0514 C.1 1 <0> -0.1018 9 C9 5.9347 -1.9254 -0.0680 C.2 1 <0> 0.5484 10 O1 6.9777 -1.2999 -0.0745 O.co2 1 <0> -0.6102 11 H1 -0.9608 1.9042 0.0169 H 1 <0> 0.1202 12 H2 1.1452 3.1751 0.0078 H 1 <0> 0.1236 13 H3 3.3011 1.9929 -0.0187 H 1 <0> 0.1263 14 H4 1.2164 -1.7607 -0.0194 H 1 <0> 0.1259 15 H5 -0.9266 -0.5553 0.0079 H 1 <0> 0.1235 16 O2 5.9571 -3.2743 -0.0763 O.co2 1 <0> -0.7329 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 3 14 8 9 1 15 9 10 2 16 9 16 1 @MOLECULE ZINC00901801 16 15 0 0 0 SMALL USER_CHARGES 2-amino-2-methyl-propanoic acid @ATOM 1 C1 -2.2343 1.0162 -1.0204 C.3 1 <0> -0.1552 2 C2 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0085 3 C3 -0.7931 3.0563 -1.0777 C.3 1 <0> -0.1586 4 C4 -0.1848 1.0590 -2.4156 C.2 1 <0> 0.4558 5 O1 -0.8941 0.7986 -3.3585 O.co2 1 <0> -0.5777 6 H1 -2.6760 1.3546 -0.0831 H 1 <0> 0.0670 7 H2 -2.8159 1.4036 -1.8569 H 1 <0> 0.1038 8 H3 -2.2360 -0.0734 -1.0504 H 1 <0> 0.0735 9 H4 0.2319 3.4201 -1.1486 H 1 <0> 0.0801 10 H5 -1.3747 3.4437 -1.9143 H 1 <0> 0.0978 11 H6 -1.2348 3.3947 -0.1405 H 1 <0> 0.0715 12 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4309 13 H8 0.9253 1.3792 0.0006 H 1 <0> 0.4379 14 O2 1.1472 0.9317 -2.5224 O.co2 1 <0> -0.7336 15 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6201 16 H9 -0.4761 1.3157 0.8986 H 1 <0> 0.4185 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 5 2 12 4 14 1 13 12 15 1 14 13 15 1 15 15 16 1 @MOLECULE ZINC08214587 25 24 0 0 0 SMALL USER_CHARGES 2-(fluoro-isopropoxy-phosphoryl)oxypropane @ATOM 1 C1 -1.0941 1.3223 -3.5258 C.3 1 <0> -0.1744 2 C2 -0.2274 2.1810 -2.6026 C.3 1 <0> 0.1375 3 C3 -0.1593 3.6085 -3.1491 C.3 1 <0> -0.1672 4 O1 -0.7993 2.1991 -1.2931 O.3 1 <0> -0.7235 5 P1 -0.0206 1.6658 0.0112 P.3 1 <0> 2.1887 6 O2 1.3679 2.1780 0.0007 O.2 1 <0> -1.0004 7 O3 -0.7742 2.1850 1.3358 O.3 1 <0> -0.7136 8 C4 -0.5286 1.6416 2.6345 C.3 1 <0> 0.1321 9 C5 -0.0214 2.7472 3.5624 C.3 1 <0> -0.1688 10 C6 -1.8266 1.0589 3.1972 C.3 1 <0> -0.1736 11 F1 0.0021 -0.0041 0.0020 F 1 <0> -0.3757 12 H1 -0.6579 1.3085 -4.5246 H 1 <0> 0.0849 13 H2 -1.1426 0.3054 -3.1365 H 1 <0> 0.0634 14 H3 -2.0992 1.7412 -3.5741 H 1 <0> 0.0744 15 H4 0.7777 1.7621 -2.5544 H 1 <0> 0.0744 16 H5 0.4582 4.2203 -2.4914 H 1 <0> 0.0688 17 H6 0.2769 3.5947 -4.1479 H 1 <0> 0.0819 18 H7 -1.1644 4.0274 -3.1973 H 1 <0> 0.0714 19 H8 0.2220 0.8545 2.5630 H 1 <0> 0.0679 20 H9 0.1658 2.3328 4.5530 H 1 <0> 0.0824 21 H10 0.9033 3.1623 3.1615 H 1 <0> 0.0715 22 H11 -0.7721 3.5344 3.6339 H 1 <0> 0.0737 23 H12 -2.1879 0.2712 2.5362 H 1 <0> 0.0628 24 H13 -1.6393 0.6444 4.1878 H 1 <0> 0.0853 25 H14 -2.5772 1.8460 3.2687 H 1 <0> 0.0759 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 1 12 5 6 2 13 5 7 1 14 5 11 1 15 7 8 1 16 8 9 1 17 8 10 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE ZINC04807217 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2996 0.0092 C.2 1 <0> 0.3205 2 N1 1.2474 1.7837 -0.0003 N.pl3 1 <0> -0.5748 3 H1 1.5056 2.7187 0.0026 H 1 <0> 0.4357 4 C2 2.0993 0.6997 -0.0142 C.ar 1 <0> -0.0624 5 C3 1.2749 -0.4428 -0.0125 C.ar 1 <0> 0.3115 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4853 7 N3 1.8506 -1.6461 -0.0248 N.ar 1 <0> -0.4737 8 C4 3.1610 -1.7571 -0.0383 C.ar 1 <0> 0.3206 9 N4 3.9613 -0.7066 -0.0403 N.ar 1 <0> -0.5005 10 C5 3.4761 0.5268 -0.0279 C.ar 1 <0> 0.2592 11 Cl1 4.5411 1.8977 -0.0313 Cl 1 <0> -0.0083 12 H2 -0.9095 1.9054 0.0251 H 1 <0> 0.2387 13 H3 3.5989 -2.7442 -0.0477 H 1 <0> 0.2187 @BOND 1 1 6 2 2 1 2 1 3 1 12 1 4 2 3 1 5 2 4 1 6 4 10 ar 7 4 5 ar 8 5 6 1 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 10 11 1 @MOLECULE ZINC00331902 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3743 0.0096 C.ar 1 <0> -0.0999 2 C2 1.1700 2.0939 0.0021 C.ar 1 <0> -0.1278 3 C3 2.3749 1.4505 -0.0133 C.ar 1 <0> -0.0637 4 C4 2.4184 0.0538 -0.0212 C.ar 1 <0> 0.0423 5 C5 1.2173 -0.6752 -0.0132 C.ar 1 <0> 0.0431 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1133 7 N1 1.5799 -2.0072 -0.0240 N.pl3 1 <0> -0.6036 8 H1 0.9771 -2.7672 -0.0224 H 1 <0> 0.4245 9 C7 2.9393 -2.0564 -0.0378 C.2 1 <0> 0.2623 10 N2 3.4303 -0.8515 -0.0362 N.2 1 <0> -0.4973 11 H2 -0.9611 1.8978 0.0260 H 1 <0> 0.1314 12 H3 1.1406 3.1734 0.0082 H 1 <0> 0.1309 13 H4 3.2924 2.0203 -0.0197 H 1 <0> 0.1300 14 H5 -0.9243 -0.5593 0.0083 H 1 <0> 0.1234 15 H6 3.5255 -2.9634 -0.0481 H 1 <0> 0.2178 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 15 1 @MOLECULE ZINC03881456 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0120 1.5277 0.0958 C.3 1 <0> -0.1332 2 C2 0.0140 0.0220 0.0378 C.2 1 <0> -0.0894 3 C3 -1.1372 -0.6243 0.1015 C.2 1 <0> -0.1192 4 C4 -1.2559 -2.1202 0.0634 C.3 1 <0> -0.0162 5 C5 0.0362 -2.7374 -0.4757 C.3 1 <0> -0.1100 6 C6 1.2204 -2.1357 0.2907 C.3 1 <0> -0.1239 7 C7 1.3452 -0.6587 -0.0950 C.3 1 <0> -0.0842 8 C8 -1.5173 -2.6444 1.4768 C.3 1 <0> -0.1418 9 C9 -2.4231 -2.5134 -0.8444 C.3 1 <0> -0.1424 10 C10 -2.3636 0.1617 0.2158 C.2 1 <0> 0.0124 11 C11 -2.6650 1.0903 -0.7273 C.2 1 <0> -0.2581 12 C12 -3.8874 1.7860 -0.6649 C.2 1 <0> 0.3803 13 O1 -4.6724 1.5552 0.2329 O.2 1 <0> -0.4755 14 C13 -4.2220 2.8169 -1.7119 C.3 1 <0> -0.2003 15 H1 1.0092 1.9079 0.1227 H 1 <0> 0.0629 16 H2 -0.5213 1.9165 -0.7860 H 1 <0> 0.0753 17 H3 -0.5426 1.8477 0.9925 H 1 <0> 0.0671 18 H4 0.0154 -3.8172 -0.3284 H 1 <0> 0.0690 19 H5 0.1346 -2.5117 -1.5375 H 1 <0> 0.0661 20 H6 1.0456 -2.2242 1.3630 H 1 <0> 0.0689 21 H7 2.1362 -2.6619 0.0215 H 1 <0> 0.0679 22 H8 1.6907 -0.5788 -1.1257 H 1 <0> 0.0791 23 H9 2.0659 -0.1746 0.5641 H 1 <0> 0.0751 24 H10 -2.4438 -2.2150 1.8580 H 1 <0> 0.0560 25 H11 -1.6039 -3.7307 1.4512 H 1 <0> 0.0601 26 H12 -0.6906 -2.3610 2.1281 H 1 <0> 0.0590 27 H13 -2.2040 -2.2124 -1.8688 H 1 <0> 0.0567 28 H14 -2.5657 -3.5933 -0.8057 H 1 <0> 0.0599 29 H15 -3.3311 -2.0147 -0.5054 H 1 <0> 0.0566 30 H16 -3.0302 0.0039 1.0507 H 1 <0> 0.1300 31 H17 -1.9671 1.2955 -1.5255 H 1 <0> 0.1327 32 H18 -3.4041 2.8850 -2.4292 H 1 <0> 0.0786 33 H19 -5.1359 2.5256 -2.2296 H 1 <0> 0.0900 34 H20 -4.3680 3.7857 -1.2343 H 1 <0> 0.0904 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 20 1 17 6 21 1 18 7 22 1 19 7 23 1 20 8 24 1 21 8 25 1 22 8 26 1 23 9 27 1 24 9 28 1 25 9 29 1 26 10 11 2 27 10 30 1 28 11 12 1 29 11 31 1 30 12 13 2 31 12 14 1 32 14 32 1 33 14 33 1 34 14 34 1 @MOLECULE ZINC00003876 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9117 1.3819 0.8050 C.3 1 <0> -0.1169 2 C2 -0.6965 -0.0986 0.6235 C.ar 1 <0> -0.0790 3 C3 0.5861 -0.6161 0.6437 C.ar 1 <0> -0.1207 4 C4 0.7890 -1.9712 0.4780 C.ar 1 <0> -0.0987 5 C5 -0.3012 -2.8184 0.2904 C.ar 1 <0> -0.0178 6 C6 -1.5911 -2.2918 0.2714 C.ar 1 <0> -0.0819 7 C7 -1.7827 -0.9357 0.4429 C.ar 1 <0> -0.1210 8 C8 -0.0893 -4.2762 0.1112 C.2 1 <0> 0.1167 9 C9 0.7803 -5.0491 0.8198 C.2 1 <0> -0.0371 10 N1 0.6641 -6.3246 0.3429 N.pl3 1 <0> -0.3454 11 C10 1.2856 -7.4928 0.6792 C.2 1 <0> 0.0517 12 C11 0.9826 -8.6418 0.0396 C.2 1 <0> -0.1050 13 C12 0.0205 -8.6507 -0.9840 C.2 1 <0> -0.0971 14 C13 -0.6066 -7.4944 -1.3295 C.2 1 <0> -0.0747 15 C14 -0.2794 -6.3016 -0.6521 C.2 1 <0> 0.2302 16 N2 -0.7258 -5.0604 -0.7732 N.2 1 <0> -0.4775 17 C15 1.6798 -9.9210 0.4248 C.3 1 <0> -0.1052 18 C16 1.6977 -4.5850 1.9216 C.3 1 <0> -0.0616 19 C17 3.0613 -4.2930 1.3502 C.2 1 <0> 0.5079 20 O1 3.2678 -4.4466 0.1650 O.2 1 <0> -0.5213 21 N3 4.0514 -3.8612 2.1563 N.am 1 <0> -0.6226 22 C18 5.3769 -3.5773 1.6009 C.3 1 <0> 0.0837 23 C19 3.8020 -3.6756 3.5880 C.3 1 <0> 0.0707 24 H1 -1.0291 1.6046 1.8655 H 1 <0> 0.0717 25 H2 -0.0517 1.9248 0.4128 H 1 <0> 0.0669 26 H3 -1.8098 1.6870 0.2680 H 1 <0> 0.0678 27 H4 1.4304 0.0415 0.7891 H 1 <0> 0.1238 28 H5 1.7909 -2.3741 0.4932 H 1 <0> 0.1195 29 H6 -2.4397 -2.9440 0.1264 H 1 <0> 0.1276 30 H7 -2.7824 -0.5270 0.4324 H 1 <0> 0.1260 31 H8 2.0271 -7.4974 1.4645 H 1 <0> 0.1559 32 H9 -0.2198 -9.5716 -1.4945 H 1 <0> 0.1447 33 H10 -1.3475 -7.4896 -2.1152 H 1 <0> 0.1539 34 H11 1.1134 -10.4213 1.2103 H 1 <0> 0.0768 35 H12 1.7486 -10.5737 -0.4455 H 1 <0> 0.0766 36 H13 2.6819 -9.6934 0.7883 H 1 <0> 0.0691 37 H14 1.2925 -3.6804 2.3750 H 1 <0> 0.1217 38 H15 1.7804 -5.3652 2.6783 H 1 <0> 0.1017 39 H16 5.4240 -2.5342 1.2880 H 1 <0> 0.0572 40 H17 6.1365 -3.7635 2.3601 H 1 <0> 0.0719 41 H18 5.5565 -4.2229 0.7412 H 1 <0> 0.0766 42 H19 2.7674 -3.9347 3.8131 H 1 <0> 0.0792 43 H20 4.4704 -4.3194 4.1596 H 1 <0> 0.0662 44 H21 3.9825 -2.6347 3.8563 H 1 <0> 0.0678 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 28 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 29 1 15 7 30 1 16 8 16 1 17 8 9 2 18 9 10 1 19 9 18 1 20 10 15 1 21 10 11 1 22 11 12 2 23 11 31 1 24 12 13 1 25 12 17 1 26 13 14 2 27 13 32 1 28 14 15 1 29 14 33 1 30 15 16 2 31 17 34 1 32 17 35 1 33 17 36 1 34 18 19 1 35 18 37 1 36 18 38 1 37 19 20 2 38 19 21 am 39 21 22 1 40 21 23 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @MOLECULE ZINC03798763 65 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5827 0.9928 -1.0170 C.3 1 <0> -0.1564 2 C2 0.4349 -0.5218 -1.1757 C.3 1 <0> -0.1068 3 C3 -0.9826 -0.9402 -0.7801 C.3 1 <0> -0.0889 4 H1 -1.7058 -0.3695 -1.3627 H 1 <0> 0.1160 5 C4 -1.1981 -0.6664 0.7097 C.3 1 <0> -0.1470 6 C5 -1.1667 -2.4109 -1.0524 C.2 1 <0> 0.4532 7 O1 -0.2575 -3.0580 -1.5154 O.2 1 <0> -0.5045 8 O2 -2.3408 -3.0019 -0.7806 O.3 1 <0> -0.3187 9 C6 -2.4449 -4.3987 -1.0638 C.3 1 <0> 0.0961 10 H2 -1.7923 -4.6394 -1.9030 H 1 <0> 0.0931 11 C7 -1.9899 -5.1889 0.1614 C.3 1 <0> -0.1285 12 C8 -2.1343 -6.6858 -0.1477 C.3 1 <0> 0.1424 13 H3 -1.7909 -7.2739 0.7034 H 1 <0> 0.0676 14 C9 -3.5941 -6.9603 -0.4032 C.2 1 <0> -0.2058 15 C10 -4.3655 -6.0500 -0.9678 C.2 1 <0> -0.0413 16 C11 -3.8705 -4.7175 -1.4436 C.3 1 <0> -0.0483 17 H4 -3.9230 -4.7251 -2.5323 H 1 <0> 0.0860 18 C12 -4.8506 -3.6456 -0.9629 C.3 1 <0> -0.0616 19 H5 -4.9349 -3.6876 0.1230 H 1 <0> 0.0713 20 C13 -6.2178 -3.9137 -1.5946 C.3 1 <0> -0.0644 21 H6 -6.9590 -3.2667 -1.1254 H 1 <0> 0.0846 22 C14 -6.6378 -5.3416 -1.4239 C.2 1 <0> -0.1215 23 C15 -5.8082 -6.3314 -1.1499 C.2 1 <0> -0.1397 24 C16 -6.1489 -3.5909 -3.0885 C.3 1 <0> -0.1542 25 C17 -4.3481 -2.2637 -1.3856 C.3 1 <0> -0.1120 26 C18 -5.5071 -1.2657 -1.3472 C.3 1 <0> -0.1680 27 C19 -5.0046 0.1162 -1.7700 C.3 1 <0> 0.1141 28 H7 -4.1620 0.4043 -1.1414 H 1 <0> 0.0930 29 C20 -6.1315 1.1389 -1.6125 C.3 1 <0> -0.1876 30 C21 -5.5953 2.5394 -1.9154 C.3 1 <0> 0.1381 31 H8 -4.7320 2.7429 -1.2817 H 1 <0> 0.0916 32 C22 -6.6871 3.5747 -1.6377 C.3 1 <0> -0.2197 33 C23 -6.1228 4.9604 -1.8177 C.2 1 <0> 0.4905 34 O3 -4.9556 5.1065 -2.1383 O.co2 1 <0> -0.6810 35 O4 -6.8335 5.9355 -1.6426 O.co2 1 <0> -0.7140 36 O5 -5.2064 2.6139 -3.2884 O.3 1 <0> -0.5279 37 O6 -4.5872 0.0739 -3.1360 O.3 1 <0> -0.5418 38 O7 -1.3673 -7.0175 -1.3069 O.3 1 <0> -0.5546 39 H9 1.5925 1.2908 -1.2988 H 1 <0> 0.0578 40 H10 -0.1380 1.4976 -1.6603 H 1 <0> 0.0636 41 H11 0.3988 1.2689 0.0213 H 1 <0> 0.0587 42 H12 0.6188 -0.7979 -2.2140 H 1 <0> 0.0708 43 H13 1.1556 -1.0266 -0.5324 H 1 <0> 0.0661 44 H14 -2.2079 -0.9645 0.9915 H 1 <0> 0.0679 45 H15 -0.4749 -1.2371 1.2923 H 1 <0> 0.0573 46 H16 -1.0649 0.3973 0.9066 H 1 <0> 0.0772 47 H17 -0.9475 -4.9581 0.3809 H 1 <0> 0.0774 48 H18 -2.6122 -4.9291 1.0178 H 1 <0> 0.0860 49 H19 -4.0144 -7.9144 -0.1211 H 1 <0> 0.1155 50 H20 -7.6859 -5.5769 -1.5358 H 1 <0> 0.1072 51 H21 -6.1808 -7.3405 -1.0537 H 1 <0> 0.1188 52 H22 -5.3956 -4.2206 -3.5620 H 1 <0> 0.0547 53 H23 -7.1200 -3.7795 -3.5462 H 1 <0> 0.0529 54 H24 -5.8819 -2.5425 -3.2218 H 1 <0> 0.0775 55 H25 -3.5646 -1.9371 -0.7017 H 1 <0> 0.1072 56 H26 -3.9477 -2.3167 -2.3980 H 1 <0> 0.0647 57 H27 -6.2906 -1.5923 -2.0311 H 1 <0> 0.0730 58 H28 -5.9075 -1.2127 -0.3348 H 1 <0> 0.0658 59 H29 -6.9379 0.9007 -2.3061 H 1 <0> 0.0603 60 H30 -6.5101 1.1079 -0.5908 H 1 <0> 0.0717 61 H31 -7.5139 3.4260 -2.3323 H 1 <0> 0.0552 62 H32 -7.0462 3.4586 -0.6152 H 1 <0> 0.0600 63 H33 -5.9264 2.4432 -3.9110 H 1 <0> 0.3493 64 H34 -5.2878 -0.1762 -3.7538 H 1 <0> 0.3622 65 H35 -1.4154 -7.9505 -1.5567 H 1 <0> 0.3778 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 44 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 16 1 19 9 11 1 20 11 12 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 14 1 25 12 38 1 26 14 15 2 27 14 49 1 28 15 23 1 29 15 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 25 1 35 20 21 1 36 20 22 1 37 20 24 1 38 22 23 2 39 22 50 1 40 23 51 1 41 24 52 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 29 1 52 27 37 1 53 29 30 1 54 29 59 1 55 29 60 1 56 30 31 1 57 30 32 1 58 30 36 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 2 63 33 35 1 64 36 63 1 65 37 64 1 66 38 65 1 @MOLECULE ZINC04501382 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7053 -0.1949 -1.2659 C.3 1 <0> -0.1602 2 C2 -0.1238 -0.0466 0.0115 C.3 1 <0> -0.0848 3 H1 -1.0653 -0.5839 -0.1020 H 1 <0> 0.0639 4 C3 -0.4095 1.4350 0.2649 C.3 1 <0> -0.0841 5 C4 -1.2722 1.9895 -0.8705 C.3 1 <0> -0.1828 6 C5 -1.5536 3.4488 -0.6209 C.2 1 <0> 0.4871 7 O1 -1.1057 3.9947 0.3730 O.co2 1 <0> -0.6997 8 O2 -2.2292 4.0835 -1.4128 O.co2 1 <0> -0.7113 9 C6 0.6506 -0.6227 1.1889 C.3 1 <0> -0.0718 10 H2 0.1596 -0.3818 2.1311 H 1 <0> 0.0706 11 C7 2.1055 -0.0806 1.1943 C.3 1 <0> -0.1262 12 C8 3.0212 -1.2746 0.7978 C.3 1 <0> -0.1120 13 C9 2.0278 -2.2314 0.1172 C.3 1 <0> -0.1062 14 H3 1.7455 -1.7830 -0.8561 H 1 <0> 0.1013 15 C10 0.8260 -2.1499 1.0810 C.3 1 <0> -0.0382 16 C11 -0.3362 -2.9374 0.5463 C.3 1 <0> 0.1240 17 H4 -0.7724 -2.4443 -0.3351 H 1 <0> 0.0549 18 C12 0.0804 -4.3544 0.1246 C.3 1 <0> -0.1397 19 C13 1.5291 -4.6768 0.4213 C.3 1 <0> -0.0688 20 H5 1.6703 -4.7615 1.5064 H 1 <0> 0.0791 21 C14 2.4915 -3.6323 -0.1344 C.3 1 <0> -0.0674 22 H6 2.5370 -3.7624 -1.2336 H 1 <0> 0.0627 23 C15 3.8940 -3.9077 0.4101 C.3 1 <0> -0.1092 24 C16 4.3358 -5.2998 -0.0598 C.3 1 <0> -0.1126 25 C17 3.2343 -5.9397 -0.8977 C.3 1 <0> -0.0705 26 H7 3.0555 -5.3090 -1.7816 H 1 <0> 0.0716 27 C18 1.9305 -6.0597 -0.1138 C.3 1 <0> -0.0480 28 C19 0.8410 -6.6228 -1.0223 C.3 1 <0> -0.1051 29 C20 1.2622 -7.9818 -1.5824 C.3 1 <0> -0.1513 30 C21 2.5864 -7.8654 -2.3350 C.3 1 <0> 0.1056 31 H8 2.4624 -7.1921 -3.1847 H 1 <0> 0.0517 32 C22 3.6721 -7.3129 -1.4079 C.3 1 <0> -0.1074 33 O3 2.9803 -9.1549 -2.8098 O.3 1 <0> -0.5710 34 C23 2.1139 -6.9857 1.0941 C.3 1 <0> -0.1440 35 O4 -1.3641 -3.0250 1.5474 O.3 1 <0> -0.5650 36 C24 1.1826 -2.6169 2.5001 C.3 1 <0> -0.1344 37 H9 0.5978 -1.2081 -1.6532 H 1 <0> 0.0499 38 H10 0.3543 0.5183 -2.0117 H 1 <0> 0.0588 39 H11 1.7543 -0.0006 -1.0427 H 1 <0> 0.0644 40 H12 -0.9389 1.5462 1.2112 H 1 <0> 0.0560 41 H13 0.5311 1.9842 0.3081 H 1 <0> 0.0580 42 H14 -0.7427 1.8783 -1.8167 H 1 <0> 0.0569 43 H15 -2.2128 1.4403 -0.9137 H 1 <0> 0.0515 44 H16 2.2049 0.7219 0.4654 H 1 <0> 0.0742 45 H17 2.3670 0.2757 2.1892 H 1 <0> 0.0584 46 H18 3.7748 -0.9436 0.0775 H 1 <0> 0.0574 47 H19 3.4946 -1.7204 1.6622 H 1 <0> 0.0686 48 H20 -0.5672 -5.0786 0.6375 H 1 <0> 0.0663 49 H21 -0.1054 -4.4618 -0.9537 H 1 <0> 0.0630 50 H22 4.5873 -3.1588 0.0298 H 1 <0> 0.0644 51 H23 3.8779 -3.8791 1.4980 H 1 <0> 0.0623 52 H24 5.2361 -5.1929 -0.6742 H 1 <0> 0.0578 53 H25 4.5756 -5.9194 0.8005 H 1 <0> 0.0624 54 H26 -0.0833 -6.7421 -0.4533 H 1 <0> 0.0677 55 H27 0.6649 -5.9349 -1.8516 H 1 <0> 0.0644 56 H28 1.3537 -8.7136 -0.7826 H 1 <0> 0.0710 57 H29 0.4905 -8.3306 -2.2783 H 1 <0> 0.0573 58 H30 4.6000 -7.2002 -1.9778 H 1 <0> 0.0637 59 H31 3.8482 -7.9982 -0.5863 H 1 <0> 0.0716 60 H32 2.3444 -9.5630 -3.4133 H 1 <0> 0.3757 61 H33 1.1778 -7.0490 1.6488 H 1 <0> 0.0527 62 H34 2.4002 -7.9795 0.7499 H 1 <0> 0.0556 63 H35 2.8942 -6.5870 1.7425 H 1 <0> 0.0567 64 H36 -2.1450 -3.5215 1.2669 H 1 <0> 0.3694 65 H37 0.4623 -2.2081 3.2088 H 1 <0> 0.0555 66 H38 1.1555 -3.7057 2.5418 H 1 <0> 0.0541 67 H39 2.1829 -2.2681 2.7567 H 1 <0> 0.0535 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 44 1 21 11 45 1 22 12 13 1 23 12 46 1 24 12 47 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 36 1 30 16 17 1 31 16 18 1 32 16 35 1 33 18 19 1 34 18 48 1 35 18 49 1 36 19 20 1 37 19 27 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 50 1 43 23 51 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 32 1 49 25 27 1 50 27 28 1 51 27 34 1 52 28 29 1 53 28 54 1 54 28 55 1 55 29 30 1 56 29 56 1 57 29 57 1 58 30 31 1 59 30 32 1 60 30 33 1 61 32 58 1 62 32 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE ZINC03843834 56 59 0 0 0 SMALL USER_CHARGES 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 1.8894 -0.2549 1.7740 C.3 1 <0> -0.2043 2 C2 2.0688 1.1309 1.2097 C.2 1 <0> 0.3390 3 O1 2.8508 1.8951 1.7224 O.2 1 <0> -0.4331 4 C3 1.2755 1.5615 0.0103 C.3 1 <0> 0.0855 5 C4 2.0255 1.1679 -1.2904 C.3 1 <0> -0.1428 6 C5 2.5728 2.4898 -1.8998 C.3 1 <0> -0.1178 7 C6 2.5190 3.4555 -0.6989 C.3 1 <0> -0.0801 8 H1 3.3240 3.1720 0.0011 H 1 <0> 0.0850 9 C7 1.1509 3.0957 -0.0869 C.3 1 <0> -0.0169 10 C8 0.8833 3.8375 1.1924 C.3 1 <0> -0.1035 11 C9 1.5007 5.2455 1.1667 C.3 1 <0> -0.1048 12 C10 1.6503 5.7613 -0.2526 C.3 1 <0> -0.0699 13 H2 0.6800 5.7237 -0.7599 H 1 <0> 0.0765 14 C11 2.6681 4.9102 -1.0233 C.3 1 <0> -0.0665 15 H3 3.6822 5.2380 -0.7227 H 1 <0> 0.0686 16 C12 2.4977 5.2376 -2.5103 C.3 1 <0> -0.0788 17 C13 2.7015 6.7228 -2.6718 C.2 1 <0> -0.1635 18 C14 2.5419 7.5770 -1.7104 C.2 1 <0> -0.0999 19 C15 2.1016 7.2148 -0.3110 C.3 1 <0> -0.0122 20 C16 3.2514 7.5137 0.6432 C.3 1 <0> -0.1000 21 C17 4.3463 8.2907 -0.0855 C.3 1 <0> -0.1090 22 C18 3.8005 9.4964 -0.8423 C.3 1 <0> 0.1125 23 H4 4.6387 10.0364 -1.2964 H 1 <0> 0.0499 24 C19 2.8442 9.0454 -1.9555 C.3 1 <0> -0.1209 25 O2 3.1204 10.3730 0.0564 O.3 1 <0> -0.5615 26 C20 0.9049 8.0938 0.0646 C.3 1 <0> -0.1443 27 C21 0.0030 3.3545 -1.0818 C.3 1 <0> -0.1437 28 O3 -0.0258 0.9719 0.0267 O.3 1 <0> -0.5359 29 H5 2.5327 -0.8804 1.3325 H 1 <0> 0.0874 30 H6 2.0782 -0.2374 2.8473 H 1 <0> 0.0904 31 H7 0.8696 -0.5929 1.5899 H 1 <0> 0.0871 32 H8 2.8494 0.4978 -1.0536 H 1 <0> 0.0674 33 H9 1.3393 0.6916 -1.9880 H 1 <0> 0.0861 34 H10 3.6087 2.3564 -2.2210 H 1 <0> 0.0662 35 H11 1.9634 2.8323 -2.7263 H 1 <0> 0.0808 36 H12 -0.2069 3.9360 1.3318 H 1 <0> 0.0578 37 H13 1.2638 3.3105 2.0699 H 1 <0> 0.0659 38 H14 0.8636 5.9190 1.7479 H 1 <0> 0.0622 39 H15 2.4819 5.2089 1.6514 H 1 <0> 0.0626 40 H16 1.5001 4.9727 -2.8449 H 1 <0> 0.0748 41 H17 3.2469 4.7060 -3.0935 H 1 <0> 0.0708 42 H18 3.0004 7.0891 -3.6407 H 1 <0> 0.1008 43 H19 2.8884 8.1014 1.4846 H 1 <0> 0.0703 44 H20 3.6714 6.5749 1.0122 H 1 <0> 0.0656 45 H21 4.8484 7.6235 -0.7885 H 1 <0> 0.0731 46 H22 5.0812 8.6351 0.6470 H 1 <0> 0.0639 47 H23 3.3366 9.1563 -2.9265 H 1 <0> 0.0696 48 H24 1.9359 9.6404 -1.9443 H 1 <0> 0.0822 49 H25 2.7762 11.1745 -0.3610 H 1 <0> 0.3755 50 H26 0.5710 7.8422 1.0712 H 1 <0> 0.0544 51 H27 1.1997 9.1426 0.0311 H 1 <0> 0.0703 52 H28 0.0922 7.9221 -0.6412 H 1 <0> 0.0472 53 H29 -0.8892 2.8210 -0.7540 H 1 <0> 0.0695 54 H30 -0.2075 4.4232 -1.1236 H 1 <0> 0.0585 55 H31 0.2938 3.0025 -2.0716 H 1 <0> 0.0575 56 H32 -0.0194 0.0049 0.0291 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 32 1 12 5 33 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 27 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 2 36 17 42 1 37 18 24 1 38 18 19 1 39 19 20 1 40 19 26 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 24 1 49 22 25 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC03843835 56 59 0 0 0 SMALL USER_CHARGES 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone @ATOM 1 C1 5.0124 -0.4451 -0.3673 C.3 1 <0> -0.2099 2 C2 3.8115 0.2776 0.1866 C.2 1 <0> 0.3462 3 O1 3.6275 0.3168 1.3794 O.2 1 <0> -0.4375 4 C3 2.8403 0.9514 -0.7482 C.3 1 <0> 0.0962 5 C4 2.0086 2.0021 0.0156 C.3 1 <0> -0.1493 6 C5 0.5339 1.5561 -0.0932 C.3 1 <0> -0.1195 7 C6 0.6265 0.0201 -0.3371 C.3 1 <0> -0.0767 8 H1 -0.2814 -0.3816 -0.7869 H 1 <0> 0.0876 9 C7 1.8305 -0.0698 -1.2883 C.3 1 <0> -0.0320 10 C8 2.4041 -1.4660 -1.3765 C.3 1 <0> -0.1163 11 C9 2.7510 -1.9957 0.0128 C.3 1 <0> -0.1673 12 C10 1.4728 -2.0376 0.8615 C.3 1 <0> -0.0614 13 H2 0.7308 -2.6728 0.3777 H 1 <0> 0.0681 14 C11 0.9209 -0.6169 1.0249 C.3 1 <0> -0.0930 15 H3 1.6465 -0.0086 1.5648 H 1 <0> 0.0990 16 C12 -0.3629 -0.6634 1.8183 C.3 1 <0> -0.0791 17 C13 -0.1644 -1.4351 3.0872 C.2 1 <0> -0.1658 18 C14 0.7990 -2.2799 3.2712 C.2 1 <0> -0.0962 19 C15 1.8302 -2.6129 2.2285 C.3 1 <0> -0.0105 20 C16 3.1877 -2.0941 2.6979 C.3 1 <0> -0.1215 21 C17 3.2529 -2.0772 4.2180 C.3 1 <0> -0.1067 22 C18 2.4498 -3.2282 4.8208 C.3 1 <0> 0.1052 23 H4 2.6650 -3.3022 5.8867 H 1 <0> 0.0518 24 C19 0.9503 -2.9676 4.6184 C.3 1 <0> -0.1183 25 O2 2.8120 -4.4508 4.1758 O.3 1 <0> -0.5489 26 C20 1.9142 -4.1355 2.1036 C.3 1 <0> -0.1356 27 C21 1.3962 0.3804 -2.6846 C.3 1 <0> -0.1308 28 O3 3.5438 1.5678 -1.8285 O.3 1 <0> -0.5359 29 H5 5.0101 -0.3792 -1.3651 H 1 <0> 0.0816 30 H6 5.9224 0.0090 0.0248 H 1 <0> 0.0897 31 H7 4.9733 -1.4937 -0.0723 H 1 <0> 0.1004 32 H8 2.1369 2.9839 -0.4402 H 1 <0> 0.0767 33 H9 2.3139 2.0323 1.0616 H 1 <0> 0.0848 34 H10 0.0462 2.0486 -0.9344 H 1 <0> 0.0691 35 H11 0.0015 1.7648 0.8348 H 1 <0> 0.0721 36 H12 1.6713 -2.1266 -1.8399 H 1 <0> 0.0720 37 H13 3.3062 -1.4456 -1.9879 H 1 <0> 0.0704 38 H14 3.1657 -3.0001 -0.0724 H 1 <0> 0.0699 39 H15 3.4802 -1.3363 0.4834 H 1 <0> 0.1019 40 H16 -1.1319 -1.1483 1.2170 H 1 <0> 0.0671 41 H17 -0.6787 0.3519 2.0584 H 1 <0> 0.0692 42 H18 -0.8651 -1.2778 3.8939 H 1 <0> 0.0987 43 H19 3.9746 -2.7469 2.3199 H 1 <0> 0.0564 44 H20 3.3417 -1.0856 2.3142 H 1 <0> 0.1044 45 H21 2.8446 -1.1314 4.5740 H 1 <0> 0.0695 46 H22 4.2919 -2.1607 4.5368 H 1 <0> 0.0618 47 H23 0.5747 -2.3203 5.4110 H 1 <0> 0.0747 48 H24 0.4052 -3.9115 4.6178 H 1 <0> 0.0767 49 H25 2.4116 -5.2374 4.5707 H 1 <0> 0.3696 50 H26 2.9542 -4.4320 1.9675 H 1 <0> 0.0571 51 H27 1.5204 -4.5966 3.0093 H 1 <0> 0.0820 52 H28 1.3278 -4.4625 1.2449 H 1 <0> 0.0277 53 H29 1.0388 1.4092 -2.6398 H 1 <0> 0.0593 54 H30 2.2446 0.3198 -3.3662 H 1 <0> 0.0652 55 H31 0.5957 -0.2670 -3.0425 H 1 <0> 0.0528 56 H32 4.1970 2.2238 -1.5491 H 1 <0> 0.3773 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 28 1 10 5 6 1 11 5 32 1 12 5 33 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 27 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 2 36 17 42 1 37 18 24 1 38 18 19 1 39 19 20 1 40 19 26 1 41 20 21 1 42 20 43 1 43 20 44 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 24 1 49 22 25 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC35000844 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3628 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5028 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4188 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2371 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0926 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5780 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5208 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6470 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4412 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2834 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4210 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.2965 13 H2 0.4231 -2.8868 0.5779 H 1 <0> 0.1214 14 C7 -0.0481 -3.4861 -1.4631 C.3 1 <0> 0.0362 15 H3 0.9006 -3.0114 -1.7135 H 1 <0> 0.0857 16 C8 0.0991 -5.0242 -1.4643 C.3 1 <0> 0.0475 17 H4 1.1206 -5.3099 -1.7153 H 1 <0> 0.0880 18 C9 -0.2366 -5.4345 -0.0133 C.3 1 <0> 0.0839 19 H5 0.6757 -5.5245 0.5763 H 1 <0> 0.1036 20 O2 -1.0579 -4.3598 0.4957 O.3 1 <0> -0.3312 21 C10 -1.0114 -6.7538 0.0014 C.3 1 <0> 0.1491 22 O3 -1.2103 -7.1744 1.3525 O.3 1 <0> -0.7657 23 P1 -1.9911 -8.5268 1.7439 P.3 1 <0> 2.2915 24 O4 -3.3936 -8.5178 1.0959 O.2 1 <0> -1.1032 25 O5 -1.1950 -9.7478 1.2317 O.3 1 <0> -1.1189 26 O6 -2.1400 -8.6164 3.3445 O.3 1 <0> -1.0982 27 P2 -3.0436 -9.5073 4.3356 P.3 1 <0> 2.3456 28 O7 -4.4652 -9.6500 3.7478 O.2 1 <0> -1.1155 29 O8 -2.4085 -10.9069 4.4931 O.3 1 <0> -1.1407 30 O9 -3.1274 -8.7909 5.7750 O.3 1 <0> -1.1052 31 P3 -4.0753 -8.9764 7.0630 P.3 1 <0> 2.2213 32 O10 -5.5500 -9.2227 6.5951 O.2 1 <0> -1.1971 33 O11 -3.5818 -10.2039 7.9022 O.3 1 <0> -1.2119 34 O12 -4.0165 -7.6831 7.9453 O.3 1 <0> -1.2131 35 O13 -0.8243 -5.6148 -2.3810 O.3 1 <0> -0.5190 36 O14 -1.0678 -3.0773 -2.3770 O.3 1 <0> -0.5299 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2114 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2321 39 H8 -1.9785 -6.6126 -0.4813 H 1 <0> 0.0718 40 H9 -0.4446 -7.5140 -0.5361 H 1 <0> 0.0681 41 H10 -0.6947 -5.3430 -3.2999 H 1 <0> 0.3662 42 H11 -0.8639 -3.2650 -3.3034 H 1 <0> 0.3749 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 35 41 1 44 36 42 1 @MOLECULE ZINC00001621 18 18 0 0 0 SMALL USER_CHARGES 1,2,3,4,5,6-hexachlorocyclohexane @ATOM 1 C1 -0.7385 2.2922 1.2707 C.3 1 <0> -0.0309 2 C2 -2.1739 1.7626 1.2816 C.3 1 <0> -0.0244 3 C3 -2.9139 2.2694 0.0421 C.3 1 <0> -0.0284 4 C4 -2.1978 1.7760 -1.2167 C.3 1 <0> -0.0268 5 C5 -0.7624 2.3056 -1.2276 C.3 1 <0> -0.0294 6 C6 -0.0224 1.7987 0.0119 C.3 1 <0> -0.0191 7 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.1272 8 Cl2 -0.7868 4.1084 -1.2177 Cl 1 <0> -0.1069 9 Cl3 -3.0698 2.3733 -2.6774 Cl 1 <0> -0.1135 10 Cl4 -2.9383 4.0722 0.0520 Cl 1 <0> -0.1124 11 Cl5 -3.0178 2.3440 2.7650 Cl 1 <0> -0.1144 12 Cl6 0.1335 1.6949 2.7314 Cl 1 <0> -0.1190 13 H1 -0.7533 3.3820 1.2767 H 1 <0> 0.1467 14 H2 -2.1591 0.6727 1.2756 H 1 <0> 0.1373 15 H3 -3.9365 1.8921 0.0498 H 1 <0> 0.1388 16 H4 -2.1830 0.6861 -1.2227 H 1 <0> 0.1437 17 H5 -0.2522 1.9541 -2.1244 H 1 <0> 0.1412 18 H6 1.0002 2.1760 0.0042 H 1 <0> 0.1448 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 11 1 7 2 14 1 8 3 4 1 9 3 10 1 10 3 15 1 11 4 5 1 12 4 9 1 13 4 16 1 14 5 6 1 15 5 8 1 16 5 17 1 17 6 7 1 18 6 18 1 @MOLECULE ZINC18456286 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0055 1.3906 -0.0442 C.ar 1 <0> -0.0157 2 C2 1.1768 2.0946 -0.0400 C.ar 1 <0> -0.2051 3 C3 2.3926 1.4163 -0.0472 C.ar 1 <0> 0.2266 4 C4 2.4164 0.0244 -0.0587 C.ar 1 <0> -0.2048 5 C5 1.2375 -0.6853 -0.0634 C.ar 1 <0> -0.0359 6 C6 0.0150 -0.0072 -0.0557 C.ar 1 <0> -0.1683 7 C7 -1.2507 -0.7650 -0.0598 C.2 1 <0> 0.5504 8 O1 -2.3132 -0.1739 -0.0531 O.2 1 <0> -0.5601 9 N1 -1.2292 -2.1125 -0.0709 N.am 1 <0> -0.6797 10 C8 -2.4861 -2.8651 -0.0749 C.3 1 <0> 0.0746 11 H1 -3.2293 -2.3344 0.5202 H 1 <0> 0.0766 12 C9 -2.2511 -4.2537 0.5229 C.3 1 <0> -0.0819 13 C10 -1.8666 -4.1158 1.9974 C.3 1 <0> -0.1769 14 C11 -1.6351 -5.4835 2.5863 C.2 1 <0> 0.4915 15 O2 -1.7655 -6.4766 1.8910 O.co2 1 <0> -0.6978 16 O3 -1.3174 -5.5970 3.7579 O.co2 1 <0> -0.7206 17 C12 -2.9832 -3.0053 -1.4906 C.2 1 <0> 0.4983 18 O4 -2.1886 -3.0447 -2.4146 O.co2 1 <0> -0.6991 19 O5 -4.1798 -3.0793 -1.7121 O.co2 1 <0> -0.7027 20 N2 3.5856 2.1306 -0.0434 N.pl3 1 <0> -0.7405 21 C13 4.8658 1.4184 -0.0509 C.3 1 <0> 0.1213 22 C14 6.0127 2.4310 -0.0447 C.3 1 <0> 0.0998 23 H2 6.0004 3.0071 -0.9700 H 1 <0> 0.1231 24 C15 7.3538 1.6952 0.0906 C.3 1 <0> 0.1229 25 N3 7.3754 1.0076 1.3897 N.pl3 1 <0> -0.7045 26 C16 6.9591 1.6913 2.5193 C.2 1 <0> 0.4656 27 C17 6.2061 2.8513 2.3879 C.2 1 <0> -0.1590 28 C18 5.7908 3.5268 3.5412 C.2 1 <0> 0.5578 29 O6 5.1267 4.5487 3.4613 O.2 1 <0> -0.5453 30 N4 6.1406 3.0228 4.7448 N.am 1 <0> -0.6485 31 C19 6.8816 1.8838 4.8200 C.2 1 <0> 0.6557 32 N5 7.2753 1.2433 3.7395 N.2 1 <0> -0.5985 33 N6 7.2268 1.3910 6.0521 N.pl3 1 <0> -0.8171 34 N7 5.8705 3.3365 1.1068 N.am 1 <0> -0.5221 35 C20 5.4310 4.5997 0.9401 C.2 1 <0> 0.4800 36 O7 5.2254 5.0281 -0.1763 O.2 1 <0> -0.5564 37 H3 -0.9483 1.9173 -0.0341 H 1 <0> 0.1329 38 H4 1.1616 3.1745 -0.0314 H 1 <0> 0.1189 39 H5 3.3611 -0.4989 -0.0642 H 1 <0> 0.1192 40 H6 1.2566 -1.7651 -0.0730 H 1 <0> 0.1275 41 H7 -0.3816 -2.5841 -0.0762 H 1 <0> 0.3897 42 H8 -3.1632 -4.8446 0.4390 H 1 <0> 0.0716 43 H9 -1.4454 -4.7504 -0.0177 H 1 <0> 0.0594 44 H10 -0.9545 -3.5249 2.0813 H 1 <0> 0.0512 45 H11 -2.6723 -3.6191 2.5380 H 1 <0> 0.0524 46 H12 3.5701 3.1005 -0.0357 H 1 <0> 0.3992 47 H13 4.9348 0.7858 0.8340 H 1 <0> 0.0642 48 H14 4.9321 0.7998 -0.9459 H 1 <0> 0.0727 49 H15 7.4551 0.9655 -0.7128 H 1 <0> 0.1085 50 H16 8.1730 2.4126 0.0412 H 1 <0> 0.0798 51 H17 7.6767 0.0879 1.4545 H 1 <0> 0.4151 52 H18 6.9431 1.8534 6.8562 H 1 <0> 0.4167 53 H19 7.7546 0.5800 6.1196 H 1 <0> 0.4303 54 H20 5.2618 5.2305 1.8002 H 1 <0> 0.1699 55 H21 5.8633 3.4741 5.5574 H 1 <0> 0.4173 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 41 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 42 1 22 12 43 1 23 13 14 1 24 13 44 1 25 13 45 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 46 1 32 21 22 1 33 21 47 1 34 21 48 1 35 22 23 1 36 22 34 1 37 22 24 1 38 24 25 1 39 24 49 1 40 24 50 1 41 25 26 1 42 25 51 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 34 1 47 28 29 2 48 28 30 am 49 30 31 1 50 30 55 1 51 31 32 2 52 31 33 1 53 33 52 1 54 33 53 1 55 34 35 am 56 35 36 2 57 35 54 1 @MOLECULE ZINC00901159 12 11 0 0 0 SMALL USER_CHARGES propan-2-ol @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1873 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0935 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1873 4 O1 1.3279 1.5804 -0.0021 O.3 1 <0> -0.5673 5 H1 -0.2425 1.2411 -2.1283 H 1 <0> 0.0635 6 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0662 7 H3 -0.7675 2.6825 -1.2255 H 1 <0> 0.0580 8 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0979 9 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0580 10 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0662 11 H7 -0.2017 1.2182 2.1499 H 1 <0> 0.0635 12 H8 1.3912 2.5454 0.0024 H 1 <0> 0.3751 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 @MOLECULE ZINC35000848 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3632 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4915 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4189 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2463 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0974 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5783 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5185 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6474 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4325 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2631 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4373 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.3020 13 H2 0.4248 -2.8905 0.5770 H 1 <0> 0.1210 14 C7 -0.0546 -3.5025 -1.4665 C.3 1 <0> 0.0321 15 H3 -0.9105 -3.4206 -2.1365 H 1 <0> 0.0945 16 C8 0.4002 -4.9759 -1.3288 C.3 1 <0> 0.0530 17 H4 1.4854 -5.0340 -1.2452 H 1 <0> 0.0923 18 C9 -0.2677 -5.4572 -0.0262 C.3 1 <0> 0.0833 19 H5 0.4954 -5.7294 0.7030 H 1 <0> 0.1047 20 O2 -1.0566 -4.3660 0.4809 O.3 1 <0> -0.3303 21 C10 -1.1639 -6.6630 -0.3157 C.3 1 <0> 0.1458 22 O3 -1.6867 -7.1738 0.9122 O.3 1 <0> -0.7650 23 P1 -2.6717 -8.4452 0.9845 P.3 1 <0> 2.2915 24 O4 -3.8970 -8.1996 0.0760 O.2 1 <0> -1.1038 25 O5 -1.9199 -9.7070 0.5052 O.3 1 <0> -1.1187 26 O6 -3.1633 -8.6577 2.5028 O.3 1 <0> -1.0981 27 P2 -4.3449 -9.5110 3.1868 P.3 1 <0> 2.3458 28 O7 -5.6176 -9.4183 2.3159 O.2 1 <0> -1.1157 29 O8 -3.9097 -10.9885 3.3073 O.3 1 <0> -1.1408 30 O9 -4.6535 -8.9211 4.6527 O.3 1 <0> -1.1052 31 P3 -5.8659 -9.0986 5.6972 P.3 1 <0> 2.2214 32 O10 -7.2264 -9.1122 4.9206 O.2 1 <0> -1.1972 33 O11 -5.6936 -10.4490 6.4726 O.3 1 <0> -1.2120 34 O12 -5.8572 -7.9074 6.7146 O.3 1 <0> -1.2130 35 O13 -0.0564 -5.7464 -2.4424 O.3 1 <0> -0.5301 36 O14 1.0214 -2.6757 -1.9142 O.3 1 <0> -0.5410 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2117 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2386 39 H8 -1.9869 -6.3572 -0.9617 H 1 <0> 0.0645 40 H9 -0.5807 -7.4382 -0.8127 H 1 <0> 0.0732 41 H10 0.2892 -5.4485 -3.2949 H 1 <0> 0.3718 42 H11 1.3080 -2.8589 -2.8194 H 1 <0> 0.3788 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 35 41 1 44 36 42 1 @MOLECULE ZINC08403947 27 27 0 0 0 SMALL USER_CHARGES 2-methyl-1-phenyl-propan-2-amine @ATOM 1 C1 1.1579 5.3758 -2.1443 C.3 1 <0> -0.1780 2 C2 -0.0912 5.8648 -1.4085 C.3 1 <0> 0.0651 3 C3 -1.3403 5.3417 -2.1206 C.3 1 <0> -0.1816 4 C4 -0.0705 5.3471 0.0311 C.3 1 <0> -0.0920 5 C5 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.1046 6 C6 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1109 7 C7 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1141 8 C8 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1037 9 C9 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1142 10 C10 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1110 11 H1 1.1726 4.2859 -2.1504 H 1 <0> 0.1094 12 H2 1.1431 5.7446 -3.1699 H 1 <0> 0.0823 13 H3 2.0477 5.7484 -1.6370 H 1 <0> 0.0820 14 H4 -2.2301 5.6901 -1.5964 H 1 <0> 0.0820 15 H5 -1.3550 5.7106 -3.1462 H 1 <0> 0.0826 16 H6 -1.3255 4.2519 -2.1267 H 1 <0> 0.1092 17 H7 -0.9604 5.6955 0.5554 H 1 <0> 0.0957 18 H8 0.8193 5.7197 0.5385 H 1 <0> 0.0960 19 H9 2.0842 3.7181 0.0017 H 1 <0> 0.1243 20 H10 2.1175 1.2560 -0.0115 H 1 <0> 0.1296 21 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1298 22 H12 -2.1469 1.1980 0.0188 H 1 <0> 0.1296 23 H13 -2.1802 3.6600 0.0414 H 1 <0> 0.1242 24 H14 0.6702 7.7030 -0.8797 H 1 <0> 0.4358 25 H15 -0.1251 7.7003 -2.3403 H 1 <0> 0.4374 26 N1 -0.1331 7.3376 -1.3884 N.4 1 <0> -0.6429 27 H16 -0.9939 7.6444 -0.9202 H 1 <0> 0.4381 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 19 1 18 7 8 ar 19 7 20 1 20 8 9 ar 21 8 21 1 22 9 10 ar 23 9 22 1 24 10 23 1 25 24 26 1 26 25 26 1 27 26 27 1 @MOLECULE ZINC04245654 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0410 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1287 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1256 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0481 5 H2 -1.8496 -0.2566 1.1040 H 1 <0> 0.1173 6 C4 -1.4632 -2.0741 -0.0561 C.3 1 <0> 0.0911 7 H3 -1.3107 -2.5941 0.8897 H 1 <0> 0.1013 8 C5 -2.9122 -2.2652 -0.5724 C.3 1 <0> 0.0143 9 H4 -3.5674 -2.5862 0.2374 H 1 <0> 0.1092 10 C6 -3.3102 -0.8866 -1.0640 C.2 1 <0> 0.4585 11 O1 -4.3972 -0.5812 -1.4941 O.2 1 <0> -0.4361 12 O2 -2.2560 -0.0539 -0.9407 O.3 1 <0> -0.3336 13 O3 -2.9419 -3.2103 -1.6439 O.3 1 <0> -0.5274 14 O4 -0.5073 -2.4938 -1.0318 O.3 1 <0> -0.5080 15 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5176 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5627 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0574 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0545 19 H7 -3.8250 -3.3679 -2.0050 H 1 <0> 0.3949 20 H8 -0.4953 -3.4484 -1.1856 H 1 <0> 0.3850 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3758 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC03201878 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3629 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5944 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5082 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1093 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3206 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5593 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4673 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2630 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4632 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3115 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1450 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0781 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.1044 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0484 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0933 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0371 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0950 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3323 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.0791 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.5636 21 O3 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5442 22 O4 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5363 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8189 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2037 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2135 26 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0673 27 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0656 28 H9 3.4013 -7.4575 0.8926 H 1 <0> 0.3876 29 H10 -0.0292 -6.7795 -1.6258 H 1 <0> 0.3866 30 H11 0.5081 -2.6999 -3.3052 H 1 <0> 0.3895 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4100 32 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4185 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 26 1 29 19 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC00164388 21 21 0 0 0 SMALL USER_CHARGES 4-(hydroxymethyl)-2-methoxy-phenol @ATOM 1 C1 -3.6688 -0.7378 2.8775 C.3 1 <0> 0.0239 2 O1 -3.3542 0.5008 3.5169 O.3 1 <0> -0.3072 3 C2 -2.3688 1.2521 2.9565 C.ar 1 <0> 0.1002 4 C3 -1.7193 0.8067 1.8165 C.ar 1 <0> -0.1750 5 C4 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0637 6 C5 -0.3586 2.7792 1.8174 C.ar 1 <0> -0.1203 7 C6 -1.0065 3.2321 2.9516 C.ar 1 <0> -0.1087 8 C7 -2.0109 2.4701 3.5265 C.ar 1 <0> 0.0807 9 O2 -2.6458 2.9117 4.6451 O.3 1 <0> -0.4859 10 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1161 11 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5666 12 H1 -3.9922 -0.5466 1.8543 H 1 <0> 0.0570 13 H2 -2.7849 -1.3756 2.8660 H 1 <0> 0.0557 14 H3 -4.4693 -1.2360 3.4244 H 1 <0> 0.1032 15 H4 -1.9949 -0.1384 1.3724 H 1 <0> 0.1337 16 H5 0.4270 3.3720 1.3728 H 1 <0> 0.1309 17 H6 -0.7269 4.1777 3.3919 H 1 <0> 0.1396 18 H7 -2.2303 2.6283 5.4710 H 1 <0> 0.3883 19 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0557 20 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0594 21 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 17 1 16 8 9 1 17 9 18 1 18 10 11 1 19 10 19 1 20 10 20 1 21 11 21 1 @MOLECULE ZINC18456279 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0065 1.3906 0.0548 C.ar 1 <0> -0.0160 2 C2 1.1758 2.0945 0.0374 C.ar 1 <0> -0.2051 3 C3 2.3913 1.4161 0.0154 C.ar 1 <0> 0.2259 4 C4 2.4149 0.0242 0.0109 C.ar 1 <0> -0.2057 5 C5 1.2360 -0.6855 0.0277 C.ar 1 <0> -0.0369 6 C6 0.0138 -0.0072 0.0503 C.ar 1 <0> -0.1663 7 C7 -1.2518 -0.7649 0.0693 C.2 1 <0> 0.5574 8 O1 -2.3141 -0.1736 0.0890 O.2 1 <0> -0.5618 9 N1 -1.2305 -2.1125 0.0650 N.am 1 <0> -0.6802 10 C8 -2.4874 -2.8649 0.0839 C.3 1 <0> 0.0736 11 H1 -3.2413 -2.3275 -0.4913 H 1 <0> 0.0767 12 C9 -2.2638 -4.2468 -0.5337 C.3 1 <0> -0.0799 13 C10 -1.9068 -4.0924 -2.0134 C.3 1 <0> -0.1776 14 C11 -1.6866 -5.4535 -2.6217 C.2 1 <0> 0.4913 15 O2 -1.8043 -6.4542 -1.9353 O.co2 1 <0> -0.6973 16 O3 -1.3907 -5.5539 -3.8002 O.co2 1 <0> -0.7214 17 C12 -2.9581 -3.0209 1.5070 C.2 1 <0> 0.4954 18 O4 -2.3043 -2.5474 2.4207 O.co2 1 <0> -0.6965 19 O5 -3.9927 -3.6206 1.7446 O.co2 1 <0> -0.7022 20 N2 3.5842 2.1303 -0.0026 N.pl3 1 <0> -0.7406 21 C13 4.8641 1.4180 -0.0257 C.3 1 <0> 0.1214 22 C14 6.0111 2.4305 -0.0421 C.3 1 <0> 0.1012 23 H2 6.0157 2.9967 0.8892 H 1 <0> 0.1217 24 C15 7.3493 1.6960 -0.2095 C.3 1 <0> 0.1231 25 N3 7.3471 1.0221 -1.5159 N.pl3 1 <0> -0.7046 26 C16 6.9105 1.7177 -2.6305 C.2 1 <0> 0.4655 27 C17 6.1604 2.8763 -2.4733 C.2 1 <0> -0.1592 28 C18 5.7249 3.5642 -3.6117 C.2 1 <0> 0.5574 29 O6 5.0626 4.5853 -3.5090 O.2 1 <0> -0.5456 30 N4 6.0531 3.0732 -4.8267 N.am 1 <0> -0.6489 31 C19 6.7923 1.9349 -4.9273 C.2 1 <0> 0.6560 32 N5 7.2048 1.2828 -3.8609 N.2 1 <0> -0.5990 33 N6 7.1153 1.4554 -6.1705 N.pl3 1 <0> -0.8172 34 N7 5.8482 3.3481 -1.1813 N.am 1 <0> -0.5228 35 C20 5.4114 4.6092 -0.9934 C.2 1 <0> 0.4881 36 O7 5.0541 4.9696 0.1086 O.2 1 <0> -0.5545 37 H3 -0.9490 1.9175 0.0763 H 1 <0> 0.1324 38 H4 1.1607 3.1744 0.0405 H 1 <0> 0.1185 39 H5 3.3594 -0.4993 -0.0062 H 1 <0> 0.1185 40 H6 1.2550 -1.7653 0.0235 H 1 <0> 0.1263 41 H7 -0.3831 -2.5841 0.0493 H 1 <0> 0.3875 42 H8 -1.4484 -4.7496 -0.0137 H 1 <0> 0.0542 43 H9 -3.1744 -4.8385 -0.4395 H 1 <0> 0.0781 44 H10 -2.7222 -3.5896 -2.5334 H 1 <0> 0.0519 45 H11 -0.9962 -3.5007 -2.1076 H 1 <0> 0.0502 46 H12 3.5689 3.1002 0.0003 H 1 <0> 0.4015 47 H13 4.9466 0.7900 0.8614 H 1 <0> 0.0717 48 H14 4.9169 0.7947 -0.9183 H 1 <0> 0.0634 49 H15 8.1694 2.4127 -0.1674 H 1 <0> 0.0798 50 H16 7.4649 0.9579 0.5842 H 1 <0> 0.1088 51 H17 7.6475 0.1033 -1.5959 H 1 <0> 0.4150 52 H18 6.8175 1.9265 -6.9645 H 1 <0> 0.4167 53 H19 7.6416 0.6451 -6.2562 H 1 <0> 0.4302 54 H20 5.3794 5.2989 -1.8238 H 1 <0> 0.1626 55 H21 5.7609 3.5329 -5.6293 H 1 <0> 0.4172 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 41 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 42 1 22 12 43 1 23 13 14 1 24 13 44 1 25 13 45 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 46 1 32 21 22 1 33 21 47 1 34 21 48 1 35 22 23 1 36 22 34 1 37 22 24 1 38 24 25 1 39 24 49 1 40 24 50 1 41 25 26 1 42 25 51 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 34 1 47 28 29 2 48 28 30 am 49 30 31 1 50 30 55 1 51 31 32 2 52 31 33 1 53 33 52 1 54 33 53 1 55 34 35 am 56 35 36 2 57 35 54 1 @MOLECULE ZINC08214766 70 74 0 0 0 SMALL USER_CHARGES [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate @ATOM 1 C1 -8.2066 -2.7598 -8.9652 C.ar 1 <0> -0.1214 2 C2 -7.9994 -4.0938 -9.2701 C.ar 1 <0> 0.0222 3 C3 -6.7967 -4.4537 -9.8894 C.ar 1 <0> -0.1433 4 C4 -5.8624 -3.4578 -10.1773 C.ar 1 <0> 0.1896 5 N1 -6.1038 -2.2022 -9.8630 N.ar 1 <0> -0.3380 6 C5 -7.2283 -1.8338 -9.2790 C.ar 1 <0> 0.1566 7 C6 -5.0978 -1.1842 -10.1760 C.3 1 <0> 0.2470 8 H1 -4.1342 -1.7140 -10.2044 H 1 <0> 0.1537 9 C7 -5.4768 -0.4343 -11.4723 C.3 1 <0> 0.0942 10 H2 -6.5247 -0.5557 -11.7839 H 1 <0> 0.0955 11 C8 -5.0489 1.0252 -11.2005 C.3 1 <0> 0.0688 12 H3 -5.8422 1.7724 -11.3503 H 1 <0> 0.1011 13 C9 -4.4620 0.9845 -9.7721 C.3 1 <0> 0.0460 14 H4 -3.3686 0.8685 -9.7397 H 1 <0> 0.1174 15 O1 -5.0783 -0.1653 -9.1525 O.3 1 <0> -0.3370 16 C10 -4.8269 2.2599 -9.0097 C.3 1 <0> 0.1312 17 O2 -4.1795 2.2551 -7.7358 O.3 1 <0> -0.7647 18 P1 -4.3401 3.4475 -6.6661 P.3 1 <0> 2.2878 19 O3 -5.7765 3.6696 -6.3868 O.2 1 <0> -1.0833 20 O4 -3.6950 4.7958 -7.2645 O.3 1 <0> -1.1099 21 O5 -3.5834 3.0501 -5.3017 O.3 1 <0> -1.0904 22 P2 -3.6863 3.5573 -3.7772 P.3 1 <0> 2.2908 23 O6 -5.1102 3.6666 -3.3887 O.2 1 <0> -1.0864 24 O7 -2.9810 4.9983 -3.6422 O.3 1 <0> -1.1119 25 O8 -2.9454 2.5045 -2.8102 O.3 1 <0> -0.7654 26 C11 -2.9520 2.6180 -1.3858 C.3 1 <0> 0.1350 27 C12 -2.1586 1.4594 -0.7782 C.3 1 <0> 0.0895 28 H5 -2.5132 0.5075 -1.2004 H 1 <0> 0.1043 29 C13 -2.2640 1.5012 0.7587 C.3 1 <0> 0.1055 30 H6 -2.9372 2.2792 1.1480 H 1 <0> 0.0956 31 C14 -0.7959 1.6143 1.2367 C.3 1 <0> 0.0599 32 H7 -0.4892 2.6006 1.6151 H 1 <0> 0.0876 33 C15 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2785 34 H8 0.1057 -0.0059 -0.0572 H 1 <0> 0.1182 35 O9 -0.7639 1.5903 -1.1170 O.3 1 <0> -0.3476 36 N2 1.3519 1.6187 -0.0022 N.pl3 1 <0> -0.4743 37 C16 1.7724 2.7471 -0.6411 C.2 1 <0> 0.2741 38 N3 3.0458 2.9242 -0.4389 N.2 1 <0> -0.4688 39 C17 3.5220 1.9237 0.3404 C.ar 1 <0> -0.1078 40 C18 2.4397 1.0769 0.6345 C.ar 1 <0> 0.2953 41 N4 2.6467 0.0025 1.3887 N.ar 1 <0> -0.5620 42 C19 3.8453 -0.2626 1.8643 C.ar 1 <0> 0.3571 43 N5 4.8909 0.5057 1.6195 N.ar 1 <0> -0.6022 44 C20 4.7818 1.5986 0.8710 C.ar 1 <0> 0.5132 45 N6 5.8836 2.3974 0.6195 N.pl3 1 <0> -0.8425 46 O10 -0.5671 0.7891 2.3807 O.3 1 <0> -0.5813 47 O11 -2.8595 0.2996 1.2520 O.3 1 <0> -0.5799 48 O12 -4.0537 1.4383 -12.1391 O.3 1 <0> -0.5883 49 O13 -4.7590 -0.9672 -12.5871 O.3 1 <0> -0.5792 50 C21 -6.5230 -5.8643 -10.2374 C.2 1 <0> 0.5708 51 O14 -5.4753 -6.1655 -10.7750 O.2 1 <0> -0.5196 52 N7 -7.4354 -6.8163 -9.9585 N.am 1 <0> -0.8601 53 H9 -9.1227 -2.4452 -8.4876 H 1 <0> 0.1962 54 H10 -8.7462 -4.8380 -9.0360 H 1 <0> 0.1775 55 H11 -4.9316 -3.7197 -10.6585 H 1 <0> 0.2171 56 H12 -7.3875 -0.7921 -9.0425 H 1 <0> 0.2182 57 H13 -4.4977 3.1378 -9.5850 H 1 <0> 0.0825 58 H14 -5.9168 2.3027 -8.8670 H 1 <0> 0.0675 59 H15 -2.4906 3.5723 -1.0919 H 1 <0> 0.0657 60 H16 -3.9889 2.5840 -1.0200 H 1 <0> 0.0772 61 H17 1.1419 3.3981 -1.2284 H 1 <0> 0.2292 62 H18 3.9785 -1.1417 2.4774 H 1 <0> 0.2005 63 H19 6.8639 2.1309 1.0413 H 1 <0> 0.4282 64 H20 5.7790 3.2988 -0.0022 H 1 <0> 0.4435 65 H21 0.4298 0.7561 2.8446 H 1 <0> 0.4143 66 H22 -3.0099 0.1640 2.3332 H 1 <0> 0.4165 67 H23 -3.6372 2.4551 -12.0873 H 1 <0> 0.4373 68 H24 -4.9113 -0.5457 -13.5917 H 1 <0> 0.4386 69 H25 -7.2319 -7.8659 -10.2174 H 1 <0> 0.4459 70 H26 -8.3836 -6.5437 -9.4720 H 1 <0> 0.4228 @BOND 1 1 6 ar 2 1 2 ar 3 1 53 1 4 2 3 ar 5 2 54 1 6 3 4 ar 7 3 50 1 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 7 1 12 6 56 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 49 1 19 11 12 1 20 11 13 1 21 11 48 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 57 1 27 16 58 1 28 17 18 1 29 18 19 2 30 18 20 1 31 18 21 1 32 21 22 1 33 22 23 2 34 22 24 1 35 22 25 1 36 25 26 1 37 26 27 1 38 26 59 1 39 26 60 1 40 27 28 1 41 27 35 1 42 27 29 1 43 29 30 1 44 29 31 1 45 29 47 1 46 31 32 1 47 31 33 1 48 31 46 1 49 33 34 1 50 33 35 1 51 33 36 1 52 36 40 1 53 36 37 1 54 37 38 2 55 37 61 1 56 38 39 1 57 39 44 ar 58 39 40 ar 59 40 41 ar 60 41 42 ar 61 42 43 ar 62 42 62 1 63 43 44 ar 64 44 45 1 65 45 63 1 66 45 64 1 67 46 65 1 68 47 66 1 69 48 67 1 70 49 68 1 71 50 51 2 72 50 52 am 73 52 69 1 74 52 70 1 @MOLECULE ZINC04403043 59 62 0 0 0 SMALL USER_CHARGES 17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -1.8083 7.4081 -5.5123 C.3 1 <0> -0.1878 2 C2 -1.2208 6.9187 -4.1871 C.3 1 <0> 0.1116 3 H1 -1.3623 7.6827 -3.4227 H 1 <0> 0.0959 4 C3 -1.9295 5.6319 -3.7594 C.3 1 <0> -0.1120 5 H2 -3.0094 5.7795 -3.7509 H 1 <0> 0.0773 6 C4 -1.5539 4.4699 -4.7125 C.3 1 <0> -0.1195 7 C5 -0.9387 3.3552 -3.8230 C.3 1 <0> -0.1146 8 C6 -1.5396 3.6462 -2.4434 C.3 1 <0> -0.0805 9 H3 -2.5801 3.3252 -2.3940 H 1 <0> 0.0701 10 C7 -1.4449 5.1949 -2.3810 C.3 1 <0> -0.0572 11 C8 -2.2711 5.6526 -1.1952 C.3 1 <0> -0.1032 12 C9 -1.6022 5.0926 0.0715 C.3 1 <0> -0.1185 13 C10 -1.4897 3.5731 0.0145 C.3 1 <0> -0.0704 14 H4 -2.4918 3.1446 0.0257 H 1 <0> 0.0713 15 C11 -0.7637 3.1064 -1.2568 C.3 1 <0> -0.0739 16 H5 0.2565 3.4902 -1.2601 H 1 <0> 0.0838 17 C12 -0.7404 1.5774 -1.2872 C.3 1 <0> -0.1166 18 C13 0.0050 1.0545 -0.0575 C.3 1 <0> -0.1153 19 C14 -0.7060 1.5279 1.2118 C.3 1 <0> -0.0715 20 H6 -0.1720 1.1580 2.0870 H 1 <0> 0.0693 21 C15 -0.7346 3.0579 1.2407 C.3 1 <0> -0.0487 22 C16 -1.4438 3.5298 2.5117 C.3 1 <0> -0.1089 23 C17 -2.8778 2.9941 2.5229 C.3 1 <0> -0.1529 24 C18 -2.8511 1.4646 2.4922 C.3 1 <0> 0.1049 25 H7 -2.3182 1.0929 3.3674 H 1 <0> 0.0511 26 C19 -2.1392 0.9922 1.2230 C.3 1 <0> -0.1101 27 O1 -4.1897 0.9646 2.5017 O.3 1 <0> -0.5697 28 C20 0.6975 3.5963 1.2221 C.3 1 <0> -0.1481 29 C21 0.0134 5.6155 -2.1882 C.3 1 <0> -0.1341 30 O2 0.1753 6.6616 -4.3511 O.3 1 <0> -0.5545 31 H8 -2.8733 7.6042 -5.3872 H 1 <0> 0.0636 32 H9 -1.3035 8.3248 -5.8171 H 1 <0> 0.0617 33 H10 -1.6669 6.6441 -6.2767 H 1 <0> 0.0581 34 H11 -2.4452 4.0967 -5.2168 H 1 <0> 0.0639 35 H12 -0.8227 4.8093 -5.4462 H 1 <0> 0.0602 36 H13 -1.2417 2.3693 -4.1755 H 1 <0> 0.0621 37 H14 0.1480 3.4372 -3.7984 H 1 <0> 0.0691 38 H15 -3.2869 5.2666 -1.2798 H 1 <0> 0.0588 39 H16 -2.2907 6.7417 -1.1537 H 1 <0> 0.0593 40 H17 -2.1948 5.3740 0.9419 H 1 <0> 0.0594 41 H18 -0.6043 5.5209 0.1659 H 1 <0> 0.0700 42 H19 -0.2327 1.2397 -2.1907 H 1 <0> 0.0607 43 H20 -1.7623 1.1982 -1.2812 H 1 <0> 0.0623 44 H21 0.0218 -0.0351 -0.0793 H 1 <0> 0.0607 45 H22 1.0269 1.4336 -0.0641 H 1 <0> 0.0668 46 H23 -0.9092 3.1576 3.3857 H 1 <0> 0.0613 47 H24 -1.4629 4.6194 2.5340 H 1 <0> 0.0690 48 H25 -3.4117 3.3657 1.6483 H 1 <0> 0.0740 49 H26 -3.3840 3.3305 3.4277 H 1 <0> 0.0609 50 H27 -2.6726 1.3632 0.3479 H 1 <0> 0.0768 51 H28 -2.1199 -0.0975 1.2016 H 1 <0> 0.0658 52 H29 -4.7015 1.2256 3.2795 H 1 <0> 0.3768 53 H30 0.6762 4.6860 1.2402 H 1 <0> 0.0572 54 H31 1.2351 3.2289 2.0961 H 1 <0> 0.0518 55 H32 1.2012 3.2578 0.3167 H 1 <0> 0.0629 56 H33 0.3737 5.2475 -1.2275 H 1 <0> 0.0503 57 H34 0.6216 5.1956 -2.9894 H 1 <0> 0.0639 58 H35 0.0839 6.7030 -2.2103 H 1 <0> 0.0579 59 H36 0.3760 5.9903 -5.0175 H 1 <0> 0.3675 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 34 1 13 6 35 1 14 7 8 1 15 7 36 1 16 7 37 1 17 8 9 1 18 8 15 1 19 8 10 1 20 10 11 1 21 10 29 1 22 11 12 1 23 11 38 1 24 11 39 1 25 12 13 1 26 12 40 1 27 12 41 1 28 13 14 1 29 13 21 1 30 13 15 1 31 15 16 1 32 15 17 1 33 17 18 1 34 17 42 1 35 17 43 1 36 18 19 1 37 18 44 1 38 18 45 1 39 19 20 1 40 19 26 1 41 19 21 1 42 21 22 1 43 21 28 1 44 22 23 1 45 22 46 1 46 22 47 1 47 23 24 1 48 23 48 1 49 23 49 1 50 24 25 1 51 24 26 1 52 24 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 @MOLECULE ZINC35000850 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3617 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5002 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4179 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2501 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0985 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5777 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5210 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6476 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4333 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2578 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4332 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.2934 13 H2 0.4079 -2.8721 -0.6166 H 1 <0> 0.1415 14 C7 -0.0055 -3.4716 1.4266 C.3 1 <0> 0.0423 15 H3 1.0790 -3.4029 1.5116 H 1 <0> 0.0930 16 C8 -0.4756 -4.9290 1.6535 C.3 1 <0> 0.0484 17 H4 -0.8863 -5.0538 2.6555 H 1 <0> 0.0926 18 C9 -1.5817 -5.0844 0.5790 C.3 1 <0> 0.0717 19 H5 -2.5204 -4.6555 0.9296 H 1 <0> 0.1015 20 O2 -1.0674 -4.3345 -0.5469 O.3 1 <0> -0.3149 21 C10 -1.7694 -6.5569 0.2080 C.3 1 <0> 0.1465 22 O3 -2.8700 -6.6842 -0.6945 O.3 1 <0> -0.7649 23 P1 -3.3533 -8.0980 -1.2941 P.3 1 <0> 2.2918 24 O4 -2.1617 -8.7998 -1.9829 O.2 1 <0> -1.1036 25 O5 -3.8836 -8.9889 -0.1486 O.3 1 <0> -1.1181 26 O6 -4.5260 -7.8522 -2.3695 O.3 1 <0> -1.0977 27 P2 -5.2042 -8.7613 -3.5122 P.3 1 <0> 2.3462 28 O7 -4.1131 -9.5909 -4.2253 O.2 1 <0> -1.1162 29 O8 -6.2361 -9.7135 -2.8677 O.3 1 <0> -1.1406 30 O9 -5.9438 -7.8138 -4.5832 O.3 1 <0> -1.1050 31 P3 -6.5235 -8.0438 -6.0675 P.3 1 <0> 2.2216 32 O10 -5.5407 -8.9574 -6.8762 O.2 1 <0> -1.1976 33 O11 -7.9263 -8.7358 -5.9789 O.3 1 <0> -1.2118 34 O12 -6.6676 -6.6621 -6.7918 O.3 1 <0> -1.2129 35 O13 0.5921 -5.8507 1.4243 O.3 1 <0> -0.5277 36 O14 -0.6358 -2.5893 2.3575 O.3 1 <0> -0.5403 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2099 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2271 39 H8 -0.8632 -6.9297 -0.2692 H 1 <0> 0.0736 40 H9 -1.9700 -7.1359 1.1095 H 1 <0> 0.0673 41 H10 1.3477 -5.7325 2.0161 H 1 <0> 0.3718 42 H11 -0.3883 -2.7476 3.2788 H 1 <0> 0.3800 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 35 41 1 44 36 42 1 @MOLECULE ZINC18456284 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0065 1.3906 0.0548 C.ar 1 <0> -0.0156 2 C2 1.1758 2.0945 0.0374 C.ar 1 <0> -0.2053 3 C3 2.3913 1.4161 0.0154 C.ar 1 <0> 0.2270 4 C4 2.4149 0.0242 0.0109 C.ar 1 <0> -0.2056 5 C5 1.2360 -0.6855 0.0277 C.ar 1 <0> -0.0358 6 C6 0.0138 -0.0072 0.0503 C.ar 1 <0> -0.1690 7 C7 -1.2518 -0.7649 0.0693 C.2 1 <0> 0.5506 8 O1 -2.3141 -0.1736 0.0890 O.2 1 <0> -0.5603 9 N1 -1.2305 -2.1125 0.0650 N.am 1 <0> -0.6798 10 C8 -2.4874 -2.8649 0.0839 C.3 1 <0> 0.0746 11 H1 -3.2214 -2.3310 0.6874 H 1 <0> 0.0768 12 C9 -2.2433 -4.2504 0.6854 C.3 1 <0> -0.0818 13 C10 -1.8366 -4.1047 2.1532 C.3 1 <0> -0.1770 14 C11 -1.5962 -5.4694 2.7456 C.2 1 <0> 0.4913 15 O2 -1.7371 -6.4661 2.0577 O.co2 1 <0> -0.6983 16 O3 -1.2609 -5.5767 3.9129 O.co2 1 <0> -0.7201 17 C12 -3.0057 -3.0125 -1.3234 C.2 1 <0> 0.4986 18 O4 -2.2253 -3.0568 -2.2590 O.co2 1 <0> -0.6998 19 O5 -4.2056 -3.0876 -1.5264 O.co2 1 <0> -0.7029 20 N2 3.5842 2.1303 -0.0026 N.pl3 1 <0> -0.7403 21 C13 4.8641 1.4180 -0.0257 C.3 1 <0> 0.1211 22 C14 6.0111 2.4305 -0.0421 C.3 1 <0> 0.1012 23 H2 6.0157 2.9967 0.8892 H 1 <0> 0.1219 24 C15 7.3493 1.6960 -0.2095 C.3 1 <0> 0.1229 25 N3 7.3471 1.0221 -1.5159 N.pl3 1 <0> -0.7045 26 C16 6.9105 1.7177 -2.6305 C.2 1 <0> 0.4652 27 C17 6.1604 2.8763 -2.4733 C.2 1 <0> -0.1587 28 C18 5.7249 3.5642 -3.6117 C.2 1 <0> 0.5573 29 O6 5.0626 4.5853 -3.5090 O.2 1 <0> -0.5452 30 N4 6.0531 3.0732 -4.8267 N.am 1 <0> -0.6488 31 C19 6.7923 1.9349 -4.9273 C.2 1 <0> 0.6557 32 N5 7.2048 1.2828 -3.8609 N.2 1 <0> -0.5989 33 N6 7.1153 1.4554 -6.1705 N.pl3 1 <0> -0.8175 34 N7 5.8482 3.3481 -1.1813 N.am 1 <0> -0.5229 35 C20 5.4114 4.6092 -0.9934 C.2 1 <0> 0.4882 36 O7 5.0541 4.9696 0.1086 O.2 1 <0> -0.5544 37 H3 -0.9490 1.9175 0.0763 H 1 <0> 0.1327 38 H4 1.1607 3.1744 0.0405 H 1 <0> 0.1188 39 H5 3.3594 -0.4993 -0.0062 H 1 <0> 0.1190 40 H6 1.2550 -1.7653 0.0235 H 1 <0> 0.1273 41 H7 -0.3831 -2.5841 0.0493 H 1 <0> 0.3897 42 H8 -3.1566 -4.8416 0.6184 H 1 <0> 0.0714 43 H9 -1.4459 -4.7500 0.1353 H 1 <0> 0.0592 44 H10 -0.9234 -3.5135 2.2202 H 1 <0> 0.0516 45 H11 -2.6341 -3.6051 2.7033 H 1 <0> 0.0526 46 H12 3.5689 3.1002 0.0003 H 1 <0> 0.4017 47 H13 4.9466 0.7900 0.8614 H 1 <0> 0.0722 48 H14 4.9169 0.7947 -0.9183 H 1 <0> 0.0634 49 H15 8.1694 2.4127 -0.1674 H 1 <0> 0.0799 50 H16 7.4649 0.9579 0.5842 H 1 <0> 0.1091 51 H17 7.6475 0.1033 -1.5959 H 1 <0> 0.4150 52 H18 6.8175 1.9265 -6.9645 H 1 <0> 0.4166 53 H19 7.6416 0.6451 -6.2562 H 1 <0> 0.4300 54 H20 5.3794 5.2989 -1.8238 H 1 <0> 0.1627 55 H21 5.7609 3.5329 -5.6293 H 1 <0> 0.4172 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 41 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 42 1 22 12 43 1 23 13 14 1 24 13 44 1 25 13 45 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 46 1 32 21 22 1 33 21 47 1 34 21 48 1 35 22 23 1 36 22 34 1 37 22 24 1 38 24 25 1 39 24 49 1 40 24 50 1 41 25 26 1 42 25 51 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 34 1 47 28 29 2 48 28 30 am 49 30 31 1 50 30 55 1 51 31 32 2 52 31 33 1 53 33 52 1 54 33 53 1 55 34 35 am 56 35 36 2 57 35 54 1 @MOLECULE ZINC06067604 43 47 0 0 0 SMALL USER_CHARGES trihydroxy-methyl-BLAHdione @ATOM 1 C1 -1.4315 -0.5052 -0.1839 C.3 1 <0> -0.1376 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2722 3 C3 -0.0186 1.5199 0.0104 C.3 1 <0> -0.1617 4 C4 1.4089 2.0711 -0.0003 C.3 1 <0> -0.1326 5 C5 2.1696 1.4698 -1.1883 C.3 1 <0> -0.1449 6 C6 2.1495 -0.0606 -1.0396 C.3 1 <0> 0.1370 7 H1 2.7414 -0.5319 -1.8242 H 1 <0> 0.1330 8 O1 0.7824 -0.4903 -1.0913 O.3 1 <0> -0.3649 9 C7 2.7057 -0.3979 0.3250 C.ar 1 <0> -0.2111 10 C8 1.8489 -0.5963 1.3943 C.ar 1 <0> 0.1848 11 C9 2.3621 -0.8766 2.6612 C.ar 1 <0> -0.1052 12 C10 3.7334 -0.9680 2.8509 C.ar 1 <0> -0.0678 13 C11 4.6060 -0.7799 1.7604 C.ar 1 <0> -0.1844 14 C12 4.0815 -0.4929 0.4963 C.ar 1 <0> 0.2119 15 O2 4.9128 -0.3080 -0.5590 O.3 1 <0> -0.4687 16 C13 6.0621 -0.8853 1.9617 C.2 1 <0> 0.4332 17 O3 6.8305 -0.4947 1.1030 O.2 1 <0> -0.3968 18 C14 6.5788 -1.4683 3.2128 C.ar 1 <0> -0.1594 19 C15 5.7116 -1.6533 4.3086 C.ar 1 <0> -0.0877 20 C16 6.1968 -2.1988 5.4887 C.ar 1 <0> -0.1041 21 C17 7.5383 -2.5627 5.5856 C.ar 1 <0> 0.1495 22 C18 8.3934 -2.3840 4.5105 C.ar 1 <0> -0.1559 23 C19 7.9228 -1.8383 3.3221 C.ar 1 <0> 0.1806 24 O4 8.7637 -1.6659 2.2724 O.3 1 <0> -0.4713 25 O5 8.0102 -3.0964 6.7408 O.3 1 <0> -0.4885 26 C20 4.2897 -1.2628 4.1898 C.2 1 <0> 0.4407 27 O6 3.5880 -1.1847 5.1788 O.2 1 <0> -0.4127 28 O7 0.5035 -0.5237 1.2276 O.3 1 <0> -0.3071 29 H2 -1.8271 -0.1323 -1.1287 H 1 <0> 0.0894 30 H3 -1.4372 -1.5951 -0.1925 H 1 <0> 0.0771 31 H4 -2.0516 -0.1450 0.6370 H 1 <0> 0.0859 32 H5 -0.5503 1.8783 -0.8710 H 1 <0> 0.0950 33 H6 -0.5333 1.8688 0.9056 H 1 <0> 0.0895 34 H7 1.3799 3.1563 -0.0977 H 1 <0> 0.0807 35 H8 1.9111 1.8006 0.9286 H 1 <0> 0.0655 36 H9 3.1994 1.8268 -1.1853 H 1 <0> 0.0888 37 H10 1.6825 1.7558 -2.1205 H 1 <0> 0.0850 38 H11 1.6912 -1.0230 3.4949 H 1 <0> 0.1566 39 H12 5.1167 -1.1182 -1.0458 H 1 <0> 0.3999 40 H13 5.5357 -2.3408 6.3309 H 1 <0> 0.1534 41 H14 9.4314 -2.6698 4.5964 H 1 <0> 0.1516 42 H15 8.8083 -2.4252 1.6753 H 1 <0> 0.3994 43 H16 7.9486 -4.0605 6.7828 H 1 <0> 0.4017 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 28 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 9 1 20 9 14 ar 21 9 10 ar 22 10 11 ar 23 10 28 1 24 11 12 ar 25 11 38 1 26 12 26 1 27 12 13 ar 28 13 14 ar 29 13 16 1 30 14 15 1 31 15 39 1 32 16 17 2 33 16 18 1 34 18 23 ar 35 18 19 ar 36 19 20 ar 37 19 26 1 38 20 21 ar 39 20 40 1 40 21 22 ar 41 21 25 1 42 22 23 ar 43 22 41 1 44 23 24 1 45 24 42 1 46 25 43 1 47 26 27 2 @MOLECULE ZINC03201891 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3453 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6007 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5020 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1034 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3107 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5522 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4585 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2841 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4744 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2999 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1375 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0407 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0912 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0466 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0893 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0767 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0946 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3198 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1448 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7554 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.1282 22 O3 2.5596 -8.7279 1.8983 O.2 1 <0> -1.1867 23 O4 4.3124 -8.8135 0.0367 O.3 1 <0> -1.1876 24 O5 4.8600 -7.6677 2.2576 O.3 1 <0> -1.1660 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5296 26 O7 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5411 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8243 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1974 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2231 30 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0589 31 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0532 32 H9 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3724 33 H10 0.5081 -2.6999 -3.3052 H 1 <0> 0.3808 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4046 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4180 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 32 1 35 26 33 1 36 27 34 1 37 27 35 1 @MOLECULE ZINC03201893 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3473 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5979 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5027 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1043 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3059 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5405 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4618 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2858 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4726 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3078 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1177 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0322 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0903 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0504 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0899 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0859 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0983 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3350 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1458 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7558 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.1292 22 O3 4.2963 -8.0060 -0.1500 O.2 1 <0> -1.1873 23 O4 2.3682 -9.6254 -0.6029 O.3 1 <0> -1.1883 24 O5 3.5545 -8.4715 -2.5539 O.3 1 <0> -1.1676 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5314 26 O7 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5398 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8231 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1998 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2324 30 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0492 31 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0597 32 H9 -0.0351 -5.5042 3.2377 H 1 <0> 0.3717 33 H10 -1.1790 -2.9622 2.7909 H 1 <0> 0.3795 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4057 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4184 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 32 1 35 26 33 1 36 27 34 1 37 27 35 1 @MOLECULE ZINC08214610 9 8 0 0 0 SMALL USER_CHARGES N-methylformamide @ATOM 1 C1 -2.4492 1.1169 0.0197 C.3 1 <0> 0.0788 2 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.7440 3 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4879 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5546 5 H1 -2.5027 0.4944 -0.8734 H 1 <0> 0.0597 6 H2 -2.4943 0.4847 0.9065 H 1 <0> 0.0597 7 H3 -3.2873 1.8139 0.0275 H 1 <0> 0.0745 8 H4 -1.2037 2.8365 0.0232 H 1 <0> 0.4041 9 H5 0.9135 1.7613 0.0028 H 1 <0> 0.1340 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 am 6 2 8 1 7 3 4 2 8 3 9 1 @MOLECULE ZINC13509425 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1420 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1263 3 C3 -1.4164 -0.5342 0.0739 C.3 1 <0> -0.0979 4 C4 -2.0782 0.1052 1.3049 C.3 1 <0> -0.1198 5 C5 -1.2992 -0.1933 2.5822 C.3 1 <0> -0.0639 6 H1 -1.3466 -1.2623 2.7899 H 1 <0> 0.0794 7 C6 0.1724 0.2342 2.4645 C.3 1 <0> -0.0769 8 H2 0.2314 1.3123 2.3149 H 1 <0> 0.0900 9 C7 0.7521 -0.5233 1.2582 C.3 1 <0> -0.0784 10 H3 0.6126 -1.5982 1.3728 H 1 <0> 0.0863 11 C8 2.2043 -0.1827 0.8989 C.3 1 <0> -0.1120 12 C9 2.2740 -0.5517 -0.6081 C.3 1 <0> -0.1842 13 C10 0.8453 -0.4915 -1.1388 C.2 1 <0> 0.3793 14 O1 0.4696 -0.7783 -2.2501 O.2 1 <0> -0.4372 15 C11 0.9229 -0.1517 3.7407 C.3 1 <0> -0.1137 16 C12 0.3464 0.6196 4.9322 C.3 1 <0> -0.0958 17 C13 -1.1463 0.3542 4.9888 C.2 1 <0> -0.0341 18 C14 -1.6838 -0.0557 6.1292 C.2 1 <0> -0.2259 19 C15 -3.1240 -0.3423 6.2167 C.2 1 <0> 0.4056 20 O2 -3.6277 -0.6830 7.2707 O.2 1 <0> -0.4594 21 C16 -3.9425 -0.2072 4.9999 C.2 1 <0> -0.2192 22 C17 -3.3858 0.2099 3.8738 C.2 1 <0> -0.0753 23 C18 -1.9264 0.5750 3.7495 C.3 1 <0> -0.0460 24 H4 -1.8699 1.6381 3.5156 H 1 <0> 0.1109 25 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0630 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0607 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0798 28 H8 -1.9626 -0.2564 -0.8276 H 1 <0> 0.0735 29 H9 -1.4024 -1.6188 0.1811 H 1 <0> 0.0682 30 H10 -2.1268 1.1847 1.1621 H 1 <0> 0.0725 31 H11 -3.0910 -0.2847 1.4068 H 1 <0> 0.0703 32 H12 2.4007 0.8792 1.0469 H 1 <0> 0.0791 33 H13 2.8991 -0.7904 1.4787 H 1 <0> 0.0785 34 H14 2.9001 0.1652 -1.1394 H 1 <0> 0.0987 35 H15 2.6746 -1.5583 -0.7278 H 1 <0> 0.0979 36 H16 0.8149 -1.2223 3.9152 H 1 <0> 0.0682 37 H17 1.9793 0.0918 3.6279 H 1 <0> 0.0758 38 H18 0.8162 0.2773 5.8542 H 1 <0> 0.0811 39 H19 0.5257 1.6867 4.8012 H 1 <0> 0.0851 40 H20 -1.0590 -0.1805 7.0013 H 1 <0> 0.1362 41 H21 -4.9949 -0.4483 5.0262 H 1 <0> 0.1381 42 H22 -4.0130 0.2915 2.9984 H 1 <0> 0.1296 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 32 1 24 11 33 1 25 12 13 1 26 12 34 1 27 12 35 1 28 13 14 2 29 15 16 1 30 15 36 1 31 15 37 1 32 16 17 1 33 16 38 1 34 16 39 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 40 1 39 19 20 2 40 19 21 1 41 21 22 2 42 21 41 1 43 22 23 1 44 22 42 1 45 23 24 1 @MOLECULE ZINC30320646 70 74 0 0 0 SMALL USER_CHARGES [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate @ATOM 1 C1 11.4764 -6.7130 -10.3814 C.ar 1 <0> -0.1213 2 C2 11.3398 -6.0397 -11.5828 C.ar 1 <0> 0.0222 3 C3 10.0613 -5.6160 -11.9641 C.ar 1 <0> -0.1434 4 C4 8.9813 -5.8924 -11.1245 C.ar 1 <0> 0.1895 5 N1 9.1631 -6.5323 -9.9883 N.ar 1 <0> -0.3378 6 C5 10.3564 -6.9435 -9.6034 C.ar 1 <0> 0.1571 7 C6 8.0068 -6.8008 -9.1298 C.3 1 <0> 0.2467 8 H1 7.2673 -6.0231 -9.3715 H 1 <0> 0.1535 9 C7 7.5215 -8.2549 -9.3205 C.3 1 <0> 0.0942 10 H2 8.2481 -8.9202 -9.8099 H 1 <0> 0.0954 11 C8 7.0924 -8.6964 -7.9034 C.3 1 <0> 0.0688 12 H3 7.5627 -9.6255 -7.5492 H 1 <0> 0.1012 13 C9 7.3693 -7.4568 -7.0241 C.3 1 <0> 0.0461 14 H4 6.4924 -6.8105 -6.8712 H 1 <0> 0.1167 15 O1 8.3836 -6.7171 -7.7381 O.3 1 <0> -0.3357 16 C10 7.8896 -7.8839 -5.6501 C.3 1 <0> 0.1311 17 O2 8.0285 -6.7330 -4.8146 O.3 1 <0> -0.7646 18 P1 8.5544 -6.8110 -3.2949 P.3 1 <0> 2.2885 19 O3 7.7177 -7.7639 -2.5317 O.2 1 <0> -1.0822 20 O4 10.0849 -7.3105 -3.2815 O.3 1 <0> -1.1121 21 O5 8.4599 -5.3529 -2.6188 O.3 1 <0> -1.0906 22 P2 8.5267 -4.8169 -1.1021 P.3 1 <0> 2.2910 23 O6 7.7878 -5.7455 -0.2177 O.2 1 <0> -1.0842 24 O7 10.0635 -4.7342 -0.6294 O.3 1 <0> -1.1140 25 O8 7.8605 -3.3535 -1.0202 O.3 1 <0> -0.7655 26 C11 7.6728 -2.6516 0.2103 C.3 1 <0> 0.1353 27 C12 7.0172 -1.2978 -0.0696 C.3 1 <0> 0.0892 28 H5 7.5756 -0.7733 -0.8590 H 1 <0> 0.1058 29 C13 6.9243 -0.4811 1.2338 C.3 1 <0> 0.1054 30 H6 7.4038 -0.9549 2.1030 H 1 <0> 0.0958 31 C14 5.4106 -0.2016 1.3994 C.3 1 <0> 0.0600 32 H7 4.8979 -0.7827 2.1801 H 1 <0> 0.0872 33 C15 4.8847 -0.3954 -0.0457 C.3 1 <0> 0.2785 34 H8 4.9583 0.4793 -0.7086 H 1 <0> 0.1187 35 O9 5.6754 -1.4925 -0.5514 O.3 1 <0> -0.3494 36 N2 3.4625 -0.7467 -0.0343 N.pl3 1 <0> -0.4740 37 C16 2.9430 -2.0071 -0.0357 C.2 1 <0> 0.2732 38 N3 1.6428 -1.9520 -0.0234 N.2 1 <0> -0.4693 39 C17 1.2463 -0.6567 -0.0134 C.ar 1 <0> -0.1083 40 C18 2.4092 0.1323 -0.0202 C.ar 1 <0> 0.2961 41 N4 2.2916 1.4560 -0.0130 N.ar 1 <0> -0.5614 42 C19 1.1042 2.0241 0.0024 C.ar 1 <0> 0.3577 43 N5 -0.0159 1.3249 0.0093 N.ar 1 <0> -0.6022 44 C20 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.5131 45 N6 -1.1772 -0.7282 0.0089 N.pl3 1 <0> -0.8428 46 O10 5.1852 1.1359 1.8491 O.3 1 <0> -0.5807 47 O11 7.6484 0.7445 1.1087 O.3 1 <0> -0.5788 48 O12 5.7021 -9.0257 -7.8810 O.3 1 <0> -0.5883 49 O13 6.4099 -8.3011 -10.2174 O.3 1 <0> -0.5793 50 C21 9.8577 -4.8925 -13.2372 C.2 1 <0> 0.5707 51 O14 8.7431 -4.5292 -13.5584 O.2 1 <0> -0.5197 52 N7 10.9081 -4.6357 -14.0418 N.am 1 <0> -0.8602 53 H9 12.4474 -7.0551 -10.0550 H 1 <0> 0.1963 54 H10 12.1975 -5.8459 -12.2098 H 1 <0> 0.1775 55 H11 7.9884 -5.5751 -11.4073 H 1 <0> 0.2169 56 H12 10.4602 -7.4690 -8.6655 H 1 <0> 0.2186 57 H13 7.1787 -8.5866 -5.1910 H 1 <0> 0.0833 58 H14 8.8676 -8.3742 -5.7645 H 1 <0> 0.0666 59 H15 7.0248 -3.2425 0.8743 H 1 <0> 0.0659 60 H16 8.6477 -2.4937 0.6948 H 1 <0> 0.0773 61 H17 3.5246 -2.9170 -0.0455 H 1 <0> 0.2281 62 H18 1.0439 3.1024 0.0088 H 1 <0> 0.2009 63 H19 -2.1443 -0.2042 0.0210 H 1 <0> 0.4282 64 H20 -1.1475 -1.8278 0.0023 H 1 <0> 0.4430 65 H21 4.1588 1.4942 2.0167 H 1 <0> 0.4139 66 H22 7.6854 1.4500 1.9519 H 1 <0> 0.4166 67 H23 5.2313 -9.3609 -6.9451 H 1 <0> 0.4369 68 H24 5.9412 -9.2654 -10.4632 H 1 <0> 0.4386 69 H25 10.7566 -4.0974 -14.9890 H 1 <0> 0.4458 70 H26 11.9168 -4.9644 -13.7512 H 1 <0> 0.4228 @BOND 1 1 6 ar 2 1 2 ar 3 1 53 1 4 2 3 ar 5 2 54 1 6 3 4 ar 7 3 50 1 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 7 1 12 6 56 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 49 1 19 11 12 1 20 11 13 1 21 11 48 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 57 1 27 16 58 1 28 17 18 1 29 18 19 2 30 18 20 1 31 18 21 1 32 21 22 1 33 22 23 2 34 22 24 1 35 22 25 1 36 25 26 1 37 26 27 1 38 26 59 1 39 26 60 1 40 27 28 1 41 27 35 1 42 27 29 1 43 29 30 1 44 29 31 1 45 29 47 1 46 31 32 1 47 31 33 1 48 31 46 1 49 33 34 1 50 33 35 1 51 33 36 1 52 36 40 1 53 36 37 1 54 37 38 2 55 37 61 1 56 38 39 1 57 39 44 ar 58 39 40 ar 59 40 41 ar 60 41 42 ar 61 42 43 ar 62 42 62 1 63 43 44 ar 64 44 45 1 65 45 63 1 66 45 64 1 67 46 65 1 68 47 66 1 69 48 67 1 70 49 68 1 71 50 51 2 72 50 52 am 73 52 69 1 74 52 70 1 @MOLECULE ZINC03831425 50 52 0 0 0 SMALL USER_CHARGES [5-(dimethyl-dioxo-BLAHyl)-2,3,4-trihydroxy-pentoxy]phosphonic acid @ATOM 1 C1 0.8899 4.8434 -5.0142 C.3 1 <0> -0.1165 2 C2 0.6277 3.5215 -4.3397 C.ar 1 <0> -0.1110 3 C3 -0.3293 2.6898 -4.8373 C.ar 1 <0> -0.0143 4 C4 -0.5798 1.4527 -4.2120 C.ar 1 <0> 0.0126 5 C5 0.1712 1.0918 -3.0702 C.ar 1 <0> 0.1929 6 C6 1.1431 1.9617 -2.5835 C.ar 1 <0> -0.1547 7 C7 1.3660 3.1645 -3.2163 C.ar 1 <0> 0.0104 8 C8 2.4191 4.1031 -2.6859 C.3 1 <0> -0.1324 9 N1 -0.0549 -0.1139 -2.4405 N.pl3 1 <0> -0.4310 10 C9 -1.0100 -0.9428 -2.9478 C.2 1 <0> 0.4431 11 N2 -1.2933 -2.1125 -2.3994 N.2 1 <0> -0.5915 12 C10 -2.2333 -2.9081 -2.9034 C.2 1 <0> 0.6813 13 O1 -2.4372 -3.9741 -2.3494 O.2 1 <0> -0.5038 14 N3 -2.9697 -2.6099 -3.9832 N.am 1 <0> -0.6853 15 H1 -3.6580 -3.2614 -4.3022 H 1 <0> 0.4309 16 C11 -2.8000 -1.4447 -4.6500 C.2 1 <0> 0.5902 17 O2 -3.4665 -1.1718 -5.6295 O.2 1 <0> -0.4701 18 C12 -1.7679 -0.5170 -4.1360 C.2 1 <0> 0.0217 19 N4 -1.5212 0.6360 -4.7034 N.2 1 <0> -0.3018 20 C13 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0590 21 C14 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0697 22 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1129 23 C15 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0535 24 H3 1.7647 -0.1336 1.2338 H 1 <0> 0.1037 25 C16 0.0259 -0.0175 2.5003 C.3 1 <0> 0.0808 26 H4 -0.9967 -0.3948 2.5081 H 1 <0> 0.1003 27 C17 0.7659 -0.5243 3.7399 C.3 1 <0> 0.1067 28 O3 0.0340 -0.1626 4.9127 O.3 1 <0> -0.7519 29 P1 0.5221 -0.5359 6.4008 P.3 1 <0> 2.1342 30 O4 0.7397 -1.9967 6.4967 O.2 1 <0> -1.1658 31 O5 0.0066 1.4114 2.5082 O.3 1 <0> -0.5305 32 O6 0.7614 -1.9398 1.2337 O.3 1 <0> -0.5430 33 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5258 34 H5 0.2511 5.6090 -4.5739 H 1 <0> 0.0775 35 H6 1.9354 5.1199 -4.8777 H 1 <0> 0.0761 36 H7 0.6729 4.7573 -6.0789 H 1 <0> 0.0706 37 H8 -0.8952 2.9784 -5.7107 H 1 <0> 0.1506 38 H9 1.7213 1.6937 -1.7116 H 1 <0> 0.1461 39 H10 1.9711 4.7760 -1.9548 H 1 <0> 0.0913 40 H11 3.2131 3.5270 -2.2108 H 1 <0> 0.0786 41 H12 2.8347 4.6850 -3.5085 H 1 <0> 0.0813 42 H13 1.7103 -0.0491 -1.3098 H 1 <0> 0.1050 43 H14 0.8116 -1.5829 -1.2198 H 1 <0> 0.1375 44 H15 0.8584 -1.6092 3.6895 H 1 <0> 0.0492 45 H16 1.7589 -0.0764 3.7787 H 1 <0> 0.0319 46 H17 0.8845 1.8167 2.5020 H 1 <0> 0.3613 47 H18 -0.1165 -2.3450 1.2399 H 1 <0> 0.3854 48 H19 0.8606 1.8301 0.0037 H 1 <0> 0.3653 49 O8 1.8988 0.2341 6.7231 O.3 1 <0> -1.2019 50 O9 -0.6034 -0.0902 7.4624 O.3 1 <0> -1.1803 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 37 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 38 1 15 7 8 1 16 8 39 1 17 8 40 1 18 8 41 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 42 1 33 20 43 1 34 21 22 1 35 21 23 1 36 21 33 1 37 23 24 1 38 23 25 1 39 23 32 1 40 25 26 1 41 25 27 1 42 25 31 1 43 27 28 1 44 27 44 1 45 27 45 1 46 28 29 1 47 29 30 2 48 29 49 1 49 29 50 1 50 31 46 1 51 32 47 1 52 33 48 1 @MOLECULE ZINC03831426 50 52 0 0 0 SMALL USER_CHARGES [5-(dimethyl-dioxo-BLAHyl)-2,3,4-trihydroxy-pentoxy]phosphonic acid @ATOM 1 C1 -0.1098 6.9699 8.3554 C.3 1 <0> -0.1166 2 C2 -0.2246 5.5762 7.7939 C.ar 1 <0> -0.1107 3 C3 -1.0133 4.6602 8.4217 C.ar 1 <0> -0.0143 4 C4 -1.1253 3.3555 7.9025 C.ar 1 <0> 0.0129 5 C5 -0.4077 3.0135 6.7338 C.ar 1 <0> 0.1924 6 C6 0.3858 3.9721 6.1094 C.ar 1 <0> -0.1551 7 C7 0.4758 5.2398 6.6402 C.ar 1 <0> 0.0105 8 C8 1.3416 6.2720 5.9650 C.3 1 <0> -0.1327 9 N1 -0.5056 1.7447 6.2030 N.pl3 1 <0> -0.4316 10 C9 -1.2970 0.8344 6.8366 C.2 1 <0> 0.4438 11 N2 -1.4413 -0.4042 6.3958 N.2 1 <0> -0.5932 12 C10 -2.2186 -1.2813 7.0261 C.2 1 <0> 0.6821 13 O1 -2.3046 -2.4050 6.5628 O.2 1 <0> -0.5048 14 N3 -2.9133 -1.0052 8.1390 N.am 1 <0> -0.6851 15 H1 -3.4765 -1.7191 8.5550 H 1 <0> 0.4310 16 C11 -2.8673 0.2205 8.7104 C.2 1 <0> 0.5903 17 O2 -3.4966 0.4736 9.7193 O.2 1 <0> -0.4697 18 C12 -2.0186 1.2399 8.0541 C.2 1 <0> 0.0218 19 N4 -1.9021 2.4565 8.5215 N.2 1 <0> -0.3014 20 C13 0.2294 1.3818 4.9887 C.3 1 <0> 0.0623 21 C14 -0.6375 1.6720 3.7619 C.3 1 <0> 0.0689 22 H2 -1.5928 1.1568 3.8620 H 1 <0> 0.1268 23 C15 0.0786 1.1786 2.5031 C.3 1 <0> 0.0486 24 H3 0.1720 0.0932 2.5400 H 1 <0> 0.1188 25 C16 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0835 26 H4 -0.8222 2.6646 1.2299 H 1 <0> 0.1058 27 C17 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1059 28 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7517 29 P1 -0.2267 1.2297 -2.6516 P.3 1 <0> 2.1339 30 O4 1.1822 1.6483 -2.8247 O.2 1 <0> -1.1663 31 O5 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5440 32 O6 1.3792 1.7665 2.4336 O.3 1 <0> -0.5448 33 O7 -0.8637 3.0793 3.6605 O.3 1 <0> -0.5399 34 H5 0.7181 7.0094 9.0634 H 1 <0> 0.0754 35 H6 0.0722 7.6747 7.5440 H 1 <0> 0.0775 36 H7 -1.0365 7.2339 8.8649 H 1 <0> 0.0715 37 H8 -1.5526 4.9340 9.3164 H 1 <0> 0.1508 38 H9 0.9338 3.7206 5.2134 H 1 <0> 0.1464 39 H10 2.3506 6.2240 6.3745 H 1 <0> 0.0863 40 H11 1.3745 6.0740 4.8936 H 1 <0> 0.0821 41 H12 0.9259 7.2646 6.1384 H 1 <0> 0.0832 42 H13 0.4758 0.3204 5.0167 H 1 <0> 0.1308 43 H14 1.1475 1.9666 4.9314 H 1 <0> 0.1123 44 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.0341 45 H16 1.0099 1.4631 0.0003 H 1 <0> 0.0484 46 H17 -2.0229 0.0250 1.3720 H 1 <0> 0.3699 47 H18 1.3727 2.7328 2.3980 H 1 <0> 0.3709 48 H19 -0.0553 3.6020 3.5688 H 1 <0> 0.3640 49 O8 -0.3532 -0.3528 -2.9199 O.3 1 <0> -1.2011 50 O9 -1.1558 2.0272 -3.6970 O.3 1 <0> -1.1802 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 37 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 38 1 15 7 8 1 16 8 39 1 17 8 40 1 18 8 41 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 42 1 33 20 43 1 34 21 22 1 35 21 23 1 36 21 33 1 37 23 24 1 38 23 25 1 39 23 32 1 40 25 26 1 41 25 27 1 42 25 31 1 43 27 28 1 44 27 44 1 45 27 45 1 46 28 29 1 47 29 30 2 48 29 49 1 49 29 50 1 50 31 46 1 51 32 47 1 52 33 48 1 @MOLECULE ZINC03831427 50 52 0 0 0 SMALL USER_CHARGES [5-(dimethyl-dioxo-BLAHyl)-2,3,4-trihydroxy-pentoxy]phosphonic acid @ATOM 1 C1 -6.4941 3.5380 1.2025 C.3 1 <0> -0.1167 2 C2 -5.3309 2.8491 0.5367 C.ar 1 <0> -0.1108 3 C3 -5.5293 1.6677 -0.1115 C.ar 1 <0> -0.0145 4 C4 -4.4467 1.0180 -0.7361 C.ar 1 <0> 0.0126 5 C5 -3.1629 1.6067 -0.6798 C.ar 1 <0> 0.1933 6 C6 -2.9894 2.8149 -0.0103 C.ar 1 <0> -0.1545 7 C7 -4.0669 3.4271 0.5907 C.ar 1 <0> 0.0109 8 C8 -3.8745 4.7349 1.3143 C.3 1 <0> -0.1329 9 N1 -2.0873 0.9906 -1.2837 N.pl3 1 <0> -0.4312 10 C9 -2.2950 -0.1880 -1.9349 C.2 1 <0> 0.4434 11 N2 -1.3162 -0.8461 -2.5334 N.2 1 <0> -0.5938 12 C10 -1.5344 -1.9995 -3.1602 C.2 1 <0> 0.6818 13 O1 -0.5863 -2.5478 -3.6943 O.2 1 <0> -0.5049 14 N3 -2.7326 -2.5953 -3.2410 N.am 1 <0> -0.6851 15 H1 -2.8166 -3.4628 -3.7313 H 1 <0> 0.4309 16 C11 -3.8306 -2.0459 -2.6722 C.2 1 <0> 0.5902 17 O2 -4.9184 -2.5842 -2.7439 O.2 1 <0> -0.4700 18 C12 -3.6508 -0.7615 -1.9594 C.2 1 <0> 0.0212 19 N4 -4.6443 -0.1436 -1.3734 N.2 1 <0> -0.3013 20 C13 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0617 21 C14 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0697 22 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1203 23 C15 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0468 24 H3 1.9595 1.1927 -0.8521 H 1 <0> 0.1255 25 C16 2.1246 1.2130 1.2957 C.3 1 <0> 0.0794 26 H4 2.2179 0.1278 1.3370 H 1 <0> 0.1087 27 C17 3.5165 1.8466 1.3406 C.3 1 <0> 0.1095 28 O3 4.2160 1.3785 2.4954 O.3 1 <0> -0.7522 29 P1 5.7144 1.8407 2.8603 P.3 1 <0> 2.1343 30 O4 5.7727 3.3181 2.9258 O.2 1 <0> -1.1663 31 O5 1.3578 1.6680 2.4124 O.3 1 <0> -0.5281 32 O6 1.4040 3.0401 -0.1124 O.3 1 <0> -0.5468 33 O7 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5250 34 H5 -6.5787 3.1938 2.2332 H 1 <0> 0.0776 35 H6 -6.3327 4.6159 1.1915 H 1 <0> 0.0763 36 H7 -7.4123 3.3026 0.6643 H 1 <0> 0.0705 37 H8 -6.5158 1.2296 -0.1468 H 1 <0> 0.1506 38 H9 -2.0118 3.2715 0.0375 H 1 <0> 0.1464 39 H10 -3.6318 4.5398 2.3589 H 1 <0> 0.0914 40 H11 -3.0600 5.2907 0.8498 H 1 <0> 0.0793 41 H12 -4.7924 5.3200 1.2576 H 1 <0> 0.0814 42 H13 -0.8452 2.6775 -1.1811 H 1 <0> 0.1118 43 H14 -0.1944 1.3168 -2.1261 H 1 <0> 0.1301 44 H15 4.0705 1.5705 0.4435 H 1 <0> 0.0389 45 H16 3.4205 2.9313 1.3889 H 1 <0> 0.0413 46 H17 1.2341 2.6266 2.4402 H 1 <0> 0.3541 47 H18 0.9414 3.4842 0.6114 H 1 <0> 0.3657 48 H19 -0.7322 2.5097 1.2555 H 1 <0> 0.3600 49 O8 6.1342 1.2233 4.2867 O.3 1 <0> -1.1802 50 O9 6.7296 1.3133 1.7275 O.3 1 <0> -1.2016 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 37 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 38 1 15 7 8 1 16 8 39 1 17 8 40 1 18 8 41 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 42 1 33 20 43 1 34 21 22 1 35 21 23 1 36 21 33 1 37 23 24 1 38 23 25 1 39 23 32 1 40 25 26 1 41 25 27 1 42 25 31 1 43 27 28 1 44 27 44 1 45 27 45 1 46 28 29 1 47 29 30 2 48 29 49 1 49 29 50 1 50 31 46 1 51 32 47 1 52 33 48 1 @MOLECULE ZINC03831428 50 52 0 0 0 SMALL USER_CHARGES [5-(dimethyl-dioxo-BLAHyl)-2,3,4-trihydroxy-pentoxy]phosphonic acid @ATOM 1 C1 1.3818 6.0870 7.7667 C.3 1 <0> -0.1164 2 C2 1.3237 4.7789 7.0208 C.ar 1 <0> -0.1110 3 C3 0.5007 3.7876 7.4628 C.ar 1 <0> -0.0141 4 C4 0.4414 2.5622 6.7706 C.ar 1 <0> 0.0129 5 C5 1.2469 2.3773 5.6239 C.ar 1 <0> 0.1922 6 C6 2.0738 3.4103 5.1911 C.ar 1 <0> -0.1554 7 C7 2.1108 4.5975 5.8884 C.ar 1 <0> 0.0100 8 C8 3.0129 5.7103 5.4204 C.3 1 <0> -0.1325 9 N1 1.2021 1.1890 4.9259 N.pl3 1 <0> -0.4313 10 C9 0.3759 0.2026 5.3742 C.2 1 <0> 0.4435 11 N2 0.2779 -0.9675 4.7657 N.2 1 <0> -0.5908 12 C10 -0.5342 -1.9205 5.2162 C.2 1 <0> 0.6815 13 O1 -0.5737 -2.9738 4.6048 O.2 1 <0> -0.5037 14 N3 -1.3120 -1.7936 6.3007 N.am 1 <0> -0.6852 15 H1 -1.8967 -2.5565 6.5766 H 1 <0> 0.4309 16 C11 -1.3215 -0.6534 7.0294 C.2 1 <0> 0.5902 17 O2 -2.0261 -0.5356 8.0131 O.2 1 <0> -0.4699 18 C12 -0.4378 0.4441 6.5772 C.2 1 <0> 0.0223 19 N4 -0.3691 1.5890 7.2070 N.2 1 <0> -0.3019 20 C13 2.0285 0.9894 3.7328 C.3 1 <0> 0.0592 21 C14 1.2513 1.4372 2.4933 C.3 1 <0> 0.0695 22 H2 0.2968 0.9123 2.4537 H 1 <0> 0.1211 23 C15 2.0636 1.1140 1.2377 C.3 1 <0> 0.0507 24 H3 3.0180 1.6389 1.2773 H 1 <0> 0.1117 25 C16 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0796 26 H4 1.1856 2.6471 0.0050 H 1 <0> 0.1118 27 C17 2.0397 1.1274 -1.2607 C.3 1 <0> 0.1092 28 O3 1.3761 1.6453 -2.4154 O.3 1 <0> -0.7523 29 P1 1.8958 1.3834 -3.9166 P.3 1 <0> 2.1341 30 O4 2.0263 -0.0728 -4.1465 O.2 1 <0> -1.1655 31 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5446 32 O6 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5443 33 O7 1.0180 2.8454 2.5603 O.3 1 <0> -0.5385 34 H5 2.1547 6.0341 8.5335 H 1 <0> 0.0753 35 H6 1.6154 6.8923 7.0703 H 1 <0> 0.0773 36 H7 0.4172 6.2808 8.2359 H 1 <0> 0.0715 37 H8 -0.1060 3.9411 8.3430 H 1 <0> 0.1508 38 H9 2.6891 3.2792 4.3132 H 1 <0> 0.1462 39 H10 3.9894 5.6100 5.8942 H 1 <0> 0.0859 40 H11 3.1268 5.6546 4.3378 H 1 <0> 0.0818 41 H12 2.5749 6.6711 5.6907 H 1 <0> 0.0832 42 H13 2.2836 -0.0662 3.6399 H 1 <0> 0.1381 43 H14 2.9420 1.5775 3.8210 H 1 <0> 0.1055 44 H15 3.0592 1.5115 -1.2247 H 1 <0> 0.0379 45 H16 2.0631 0.0389 -1.3127 H 1 <0> 0.0433 46 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3638 47 H18 1.4895 -0.8253 1.1328 H 1 <0> 0.3804 48 H19 1.8253 3.3765 2.5982 H 1 <0> 0.3683 49 O8 0.8407 1.9998 -4.9649 O.3 1 <0> -1.1801 50 O9 3.3285 2.0893 -4.1193 O.3 1 <0> -1.2022 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 37 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 38 1 15 7 8 1 16 8 39 1 17 8 40 1 18 8 41 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 42 1 33 20 43 1 34 21 22 1 35 21 23 1 36 21 33 1 37 23 24 1 38 23 25 1 39 23 32 1 40 25 26 1 41 25 27 1 42 25 31 1 43 27 28 1 44 27 44 1 45 27 45 1 46 28 29 1 47 29 30 2 48 29 49 1 49 29 50 1 50 31 46 1 51 32 47 1 52 33 48 1 @MOLECULE ZINC19203138 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1785 2 C2 1.1699 2.0846 0.0021 C.ar 1 <0> -0.0599 3 C3 2.3864 1.4397 -0.0130 C.ar 1 <0> -0.1824 4 C4 2.4300 0.0473 -0.0209 C.ar 1 <0> 0.2034 5 C5 1.2241 -0.6791 -0.0133 C.ar 1 <0> -0.2104 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0269 7 C7 1.2867 -2.1494 -0.0219 C.2 1 <0> 0.4148 8 O1 0.2704 -2.8226 -0.0162 O.2 1 <0> -0.5179 9 C8 2.5720 -2.7600 -0.0375 C.2 1 <0> -0.2931 10 C9 3.6874 -1.9879 -0.0440 C.2 1 <0> 0.1460 11 N1 3.6292 -0.6236 -0.0364 N.pl3 1 <0> -0.5870 12 H1 4.4553 -0.1151 -0.0419 H 1 <0> 0.4232 13 C10 5.0141 -2.6474 -0.0602 C.2 1 <0> 0.5230 14 O2 5.0900 -3.8672 -0.0676 O.co2 1 <0> -0.6482 15 O3 6.0324 -1.9717 -0.0663 O.co2 1 <0> -0.6740 16 H2 -0.9615 1.8846 0.0259 H 1 <0> 0.1234 17 H3 1.1378 3.1641 0.0078 H 1 <0> 0.1260 18 H4 3.3029 2.0110 -0.0190 H 1 <0> 0.1308 19 H5 -0.9243 -0.5592 0.0083 H 1 <0> 0.1330 20 H6 2.6593 -3.8364 -0.0439 H 1 <0> 0.1546 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 20 1 17 10 11 1 18 10 13 1 19 11 12 1 20 13 14 2 21 13 15 1 @MOLECULE ZINC27639971 65 65 0 0 0 SMALL USER_CHARGES (Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enamide @ATOM 1 C1 -3.1126 7.9286 -4.1141 C.3 1 <0> -0.1554 2 C2 -2.2725 7.4362 -2.9340 C.3 1 <0> -0.1260 3 C3 -2.3603 5.9113 -2.8465 C.3 1 <0> -0.1215 4 C4 -1.5202 5.4189 -1.6664 C.3 1 <0> -0.1175 5 C5 -1.6081 3.8939 -1.5789 C.3 1 <0> -0.1054 6 C6 -0.7680 3.4016 -0.3988 C.3 1 <0> 0.1481 7 H1 -1.0298 3.9246 0.5328 H 1 <0> 0.0572 8 C7 -0.9516 1.9146 -0.2371 C.2 1 <0> -0.2030 9 C8 0.0917 1.1224 -0.2319 C.2 1 <0> -0.1276 10 C9 -0.0919 -0.3646 -0.0703 C.3 1 <0> -0.0462 11 H2 -1.1788 -0.5099 0.0171 H 1 <0> 0.1005 12 C10 0.5425 -1.1244 -1.2629 C.3 1 <0> 0.1239 13 H3 -0.0393 -1.1212 -2.1965 H 1 <0> 0.0748 14 C11 0.8299 -2.5190 -0.6492 C.3 1 <0> -0.2174 15 C12 1.2686 -2.2256 0.7745 C.2 1 <0> 0.3842 16 O1 1.9509 -2.9355 1.4738 O.2 1 <0> -0.4367 17 C13 0.6926 -0.8776 1.1550 C.3 1 <0> -0.1270 18 H4 1.4981 -0.1855 1.4416 H 1 <0> 0.1101 19 C14 -0.2482 -1.0301 2.3519 C.3 1 <0> -0.0881 20 C15 0.5492 -1.4129 3.5721 C.2 1 <0> -0.1682 21 C16 0.4279 -0.7206 4.6775 C.2 1 <0> -0.1546 22 C17 -0.6272 0.3501 4.7842 C.3 1 <0> -0.1010 23 C18 -1.4856 0.0985 6.0254 C.3 1 <0> -0.0993 24 C19 -2.5568 1.1855 6.1337 C.3 1 <0> -0.1401 25 C20 -3.4023 0.9376 7.3563 C.2 1 <0> 0.5103 26 O2 -3.1709 -0.0147 8.0707 O.2 1 <0> -0.5456 27 N1 -4.4156 1.7743 7.6558 N.am 1 <0> -0.7380 28 C21 -5.2375 1.5333 8.8443 C.3 1 <0> 0.1199 29 C22 -6.3087 2.6204 8.9526 C.3 1 <0> 0.0741 30 O3 -7.2059 2.5170 7.8452 O.3 1 <0> -0.6016 31 O4 1.7555 -0.4943 -1.6795 O.3 1 <0> -0.5966 32 O5 0.6106 3.6874 -0.6433 O.3 1 <0> -0.5915 33 H5 -3.0494 9.0250 -4.1770 H 1 <0> 0.0536 34 H6 -4.1610 7.6295 -3.9679 H 1 <0> 0.0533 35 H7 -2.7313 7.4853 -5.0458 H 1 <0> 0.0537 36 H8 -1.2241 7.7353 -3.0802 H 1 <0> 0.0612 37 H9 -2.6537 7.8795 -2.0022 H 1 <0> 0.0602 38 H10 -3.4087 5.6122 -2.7003 H 1 <0> 0.0597 39 H11 -1.9791 5.4680 -3.7782 H 1 <0> 0.0610 40 H12 -0.4718 5.7180 -1.8126 H 1 <0> 0.0700 41 H13 -1.9014 5.8622 -0.7346 H 1 <0> 0.0582 42 H14 -2.6565 3.5949 -1.4327 H 1 <0> 0.0746 43 H15 -1.2269 3.4506 -2.5106 H 1 <0> 0.0705 44 H16 -1.9618 1.4944 -0.1234 H 1 <0> 0.1133 45 H17 1.1019 1.5426 -0.3455 H 1 <0> 0.1241 46 H18 -0.0854 -3.1283 -0.6788 H 1 <0> 0.1138 47 H19 1.6214 -3.0181 -1.2275 H 1 <0> 0.0977 48 H20 -0.7650 -0.0766 2.5359 H 1 <0> 0.0896 49 H21 -0.9898 -1.8138 2.1378 H 1 <0> 0.0716 50 H22 1.2331 -2.2737 3.5345 H 1 <0> 0.1217 51 H23 1.0962 -0.9208 5.5280 H 1 <0> 0.1124 52 H24 -0.1435 1.3346 4.8664 H 1 <0> 0.0702 53 H25 -1.2639 0.3281 3.8875 H 1 <0> 0.0756 54 H26 -1.9693 -0.8860 5.9432 H 1 <0> 0.0706 55 H27 -0.8489 0.1205 6.9222 H 1 <0> 0.0708 56 H28 -2.0731 2.1700 6.2159 H 1 <0> 0.0932 57 H29 -3.1935 1.1635 5.2370 H 1 <0> 0.0930 58 H30 -4.6255 2.6381 7.0079 H 1 <0> 0.4236 59 H31 -5.7212 0.5488 8.7621 H 1 <0> 0.0718 60 H32 -4.6008 1.5553 9.7410 H 1 <0> 0.0800 61 H33 -6.8681 2.4918 9.8910 H 1 <0> 0.0587 62 H34 -5.8288 3.6102 8.9446 H 1 <0> 0.0497 63 H35 -8.0472 3.2195 7.7515 H 1 <0> 0.4130 64 H36 2.3319 -0.9113 -2.5185 H 1 <0> 0.4114 65 H37 1.3710 3.4049 0.0996 H 1 <0> 0.4030 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 36 1 7 2 37 1 8 3 4 1 9 3 38 1 10 3 39 1 11 4 5 1 12 4 40 1 13 4 41 1 14 5 6 1 15 5 42 1 16 5 43 1 17 6 7 1 18 6 8 1 19 6 32 1 20 8 9 2 21 8 44 1 22 9 10 1 23 9 45 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 31 1 30 14 15 1 31 14 46 1 32 14 47 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 48 1 39 19 49 1 40 20 21 2 41 20 50 1 42 21 22 1 43 21 51 1 44 22 23 1 45 22 52 1 46 22 53 1 47 23 24 1 48 23 54 1 49 23 55 1 50 24 25 1 51 24 56 1 52 24 57 1 53 25 26 2 54 25 27 am 55 27 28 1 56 27 58 1 57 28 29 1 58 28 59 1 59 28 60 1 60 29 30 1 61 29 61 1 62 29 62 1 63 30 63 1 64 31 64 1 65 32 65 1 @MOLECULE ZINC03794601 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7371 1.0040 -0.7320 C.3 1 <0> -0.0475 2 N1 0.5525 -0.4470 -0.5961 N.4 1 <0> -0.3870 3 C2 1.2844 -0.9253 0.5844 C.3 1 <0> -0.0531 4 C3 -0.8772 -0.7462 -0.4402 C.3 1 <0> -0.0114 5 C4 -1.0822 -2.2624 -0.4237 C.3 1 <0> -0.1499 6 C5 -2.5713 -2.5740 -0.2613 C.3 1 <0> -0.1013 7 C6 -2.7762 -4.0901 -0.2449 C.3 1 <0> 0.1997 8 C7 -4.2480 -4.4155 -0.1346 C.ar 1 <0> -0.0992 9 C8 -5.2644 -3.8901 0.6396 C.ar 1 <0> -0.0887 10 C9 -6.5457 -4.3908 0.5327 C.ar 1 <0> -0.0623 11 C10 -6.8142 -5.4309 -0.3598 C.ar 1 <0> -0.0041 12 C11 -5.7821 -5.9581 -1.1395 C.ar 1 <0> -0.0441 13 C12 -4.5080 -5.4489 -1.0233 C.ar 1 <0> -0.1226 14 C13 -3.2045 -5.7906 -1.7072 C.3 1 <0> 0.0882 15 O1 -2.3362 -4.6635 -1.4895 O.3 1 <0> -0.3421 16 C14 -8.1418 -5.9549 -0.4748 C.1 1 <0> 0.2390 17 N2 -9.1951 -6.3707 -0.5661 N.1 1 <0> -0.3890 18 C15 -2.0198 -4.7033 0.9053 C.ar 1 <0> -0.1219 19 C16 -0.9558 -5.5509 0.6588 C.ar 1 <0> -0.0739 20 C17 -0.2612 -6.1134 1.7128 C.ar 1 <0> -0.1531 21 C18 -0.6311 -5.8277 3.0161 C.ar 1 <0> 0.1100 22 C19 -1.6968 -4.9786 3.2618 C.ar 1 <0> -0.1509 23 C20 -2.3867 -4.4131 2.2062 C.ar 1 <0> -0.0774 24 F1 0.0470 -6.3773 4.0472 F 1 <0> -0.1328 25 H1 1.7980 1.2260 -0.8477 H 1 <0> 0.1243 26 H2 0.1940 1.3588 -1.6079 H 1 <0> 0.1236 27 H3 0.3563 1.5037 0.1587 H 1 <0> 0.1217 28 H4 0.9036 -0.4256 1.4751 H 1 <0> 0.1223 29 H5 1.1474 -2.0019 0.6853 H 1 <0> 0.1243 30 H6 2.3453 -0.7033 0.4687 H 1 <0> 0.1245 31 H7 -1.2375 -0.3207 0.4964 H 1 <0> 0.1294 32 H8 -1.4319 -0.3137 -1.2729 H 1 <0> 0.1320 33 H9 -0.7219 -2.6879 -1.3603 H 1 <0> 0.0975 34 H10 -0.5275 -2.6949 0.4090 H 1 <0> 0.0906 35 H11 -2.9315 -2.1485 0.6753 H 1 <0> 0.0907 36 H12 -3.1259 -2.1414 -1.0940 H 1 <0> 0.0912 37 H13 -5.0557 -3.0858 1.3295 H 1 <0> 0.1366 38 H14 -7.3395 -3.9794 1.1385 H 1 <0> 0.1445 39 H15 -5.9828 -6.7626 -1.8315 H 1 <0> 0.1414 40 H16 -2.7725 -6.6884 -1.2651 H 1 <0> 0.0876 41 H17 -3.3679 -5.9382 -2.7747 H 1 <0> 0.1102 42 H18 -0.6677 -5.7738 -0.3579 H 1 <0> 0.1412 43 H19 0.5697 -6.7758 1.5199 H 1 <0> 0.1403 44 H20 -1.9865 -4.7553 4.2780 H 1 <0> 0.1408 45 H21 -3.2152 -3.7473 2.3977 H 1 <0> 0.1331 46 H22 0.9050 -0.9096 -1.4206 H 1 <0> 0.4277 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 46 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 15 1 21 7 8 1 22 7 18 1 23 8 13 ar 24 8 9 ar 25 9 10 ar 26 9 37 1 27 10 11 ar 28 10 38 1 29 11 12 ar 30 11 16 1 31 12 13 ar 32 12 39 1 33 13 14 1 34 14 15 1 35 14 40 1 36 14 41 1 37 16 17 3 38 18 23 ar 39 18 19 ar 40 19 20 ar 41 19 42 1 42 20 21 ar 43 20 43 1 44 21 22 ar 45 21 24 1 46 22 23 ar 47 22 44 1 48 23 45 1 @MOLECULE ZINC08214625 20 19 0 0 0 SMALL USER_CHARGES 1,2,3-trinitrooxypropane @ATOM 1 C1 -4.8887 0.9873 0.1563 C.3 1 <0> 0.0064 2 C2 -3.6669 1.8995 0.0298 C.3 1 <0> 0.0784 3 C3 -2.3948 1.0495 0.0191 C.3 1 <0> 0.0450 4 O1 -1.2502 1.9051 0.0183 O.3 1 <0> -0.2250 5 N1 -0.0144 1.2138 0.0087 N.pl3 1 <0> 0.1251 6 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.1124 7 O3 1.0320 1.8371 0.0021 O.3 1 <0> -0.0479 8 O4 -3.7524 2.6442 -1.1869 O.3 1 <0> -0.2214 9 N2 -4.5196 3.8299 -1.0837 N.pl3 1 <0> 0.1207 10 O5 -5.0349 4.1313 -0.0220 O.2 1 <0> -0.1017 11 O6 -4.6642 4.5483 -2.0566 O.3 1 <0> -0.0483 12 O7 -6.0675 1.7850 0.2834 O.3 1 <0> -0.2200 13 N3 -7.2611 1.0332 0.4074 N.pl3 1 <0> 0.1248 14 O8 -7.2177 -0.1840 0.3992 O.2 1 <0> -0.1186 15 O9 -8.3310 1.6038 0.5223 O.3 1 <0> -0.0449 16 H1 -4.9680 0.3608 -0.7321 H 1 <0> 0.1146 17 H2 -4.7807 0.3556 1.0380 H 1 <0> 0.1283 18 H3 -3.6375 2.5869 0.8752 H 1 <0> 0.1432 19 H4 -2.3824 0.4252 -0.8743 H 1 <0> 0.1181 20 H5 -2.3739 0.4156 0.9056 H 1 <0> 0.1354 @BOND 1 1 2 1 2 1 12 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 8 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 5 6 2 13 5 7 1 14 8 9 1 15 9 10 2 16 9 11 1 17 12 13 1 18 13 14 2 19 13 15 1 @MOLECULE ZINC00003252 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1454 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0981 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1306 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0943 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1026 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0714 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1729 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0586 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5951 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4170 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0427 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> 0.0804 13 O1 -0.6526 -4.7082 -1.4521 O.3 1 <0> -0.5773 14 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1231 15 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1258 16 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1200 17 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1213 18 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1711 19 H7 1.1742 -4.1414 0.4036 H 1 <0> 0.0763 20 H8 -0.2127 -3.0396 0.5787 H 1 <0> 0.0770 21 H9 -0.2717 -2.7231 -1.8800 H 1 <0> 0.0460 22 H10 1.1152 -3.8250 -2.0551 H 1 <0> 0.0443 23 H11 -0.9665 -4.9637 -2.3303 H 1 <0> 0.3808 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 18 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 1 22 12 21 1 23 12 22 1 24 13 23 1 @MOLECULE ZINC12859773 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0180 1.4597 -0.0129 C.3 1 <0> 0.0923 2 N1 0.0015 -0.0052 -0.0142 N.pl3 1 <0> -0.6544 3 C2 1.2798 -0.7207 -0.0170 C.3 1 <0> 0.0801 4 C3 -1.1797 -0.7083 -0.0128 C.2 1 <0> 0.6418 5 N2 -2.3163 -0.0721 -0.0103 N.2 1 <0> -0.8106 6 N3 -1.1614 -2.0876 -0.0140 N.pl3 1 <0> -0.6849 7 C4 -2.3397 -2.7931 0.1135 C.2 1 <0> 0.6508 8 N4 -2.3135 -4.0911 0.2194 N.2 1 <0> -0.8204 9 N5 -3.5418 -2.1265 0.1289 N.pl3 1 <0> -0.8323 10 H1 1.0047 1.8367 -0.0143 H 1 <0> 0.0857 11 H2 -0.5382 1.8169 -0.9017 H 1 <0> 0.0609 12 H3 -0.5352 1.8154 0.8783 H 1 <0> 0.0609 13 H4 1.5987 -0.8991 1.0100 H 1 <0> 0.0579 14 H5 1.1613 -1.6743 -0.5315 H 1 <0> 0.0637 15 H6 2.0307 -0.1211 -0.5316 H 1 <0> 0.0779 16 H7 -2.3292 0.8978 -0.0094 H 1 <0> 0.3519 17 H8 -0.3198 -2.5613 -0.1046 H 1 <0> 0.4178 18 H9 -3.5585 -1.1566 0.1344 H 1 <0> 0.4245 19 H10 -4.3733 -2.6259 0.1342 H 1 <0> 0.3995 20 H11 -1.4642 -4.5555 0.2817 H 1 <0> 0.3368 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 3 13 1 8 3 14 1 9 3 15 1 10 4 5 2 11 4 6 1 12 5 16 1 13 6 7 1 14 6 17 1 15 7 8 2 16 7 9 1 17 8 20 1 18 9 18 1 19 9 19 1 @MOLECULE ZINC02558610 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2709 0.2804 0.3851 C.ar 1 <0> 0.3751 2 N1 1.2141 -0.3998 0.7809 N.ar 1 <0> -0.6004 3 C2 -0.0137 -0.0174 0.4374 C.ar 1 <0> 0.4607 4 C3 -0.1705 1.1224 -0.3536 C.ar 1 <0> -0.1105 5 C4 0.9767 1.8125 -0.7502 C.ar 1 <0> 0.4780 6 N2 2.1671 1.3609 -0.3619 N.ar 1 <0> -0.5987 7 N3 0.8774 2.9518 -1.5377 N.pl3 1 <0> -0.8368 8 N4 -1.4467 1.5593 -0.7447 N.am 1 <0> -0.6635 9 C5 -1.8606 2.8017 -0.4259 C.2 1 <0> 0.4830 10 O1 -1.0979 3.5753 0.1138 O.2 1 <0> -0.5384 11 N5 -1.1213 -0.7405 0.8597 N.pl3 1 <0> -0.8353 12 H1 3.2525 -0.0579 0.6824 H 1 <0> 0.2004 13 H2 0.0726 3.4925 -1.5089 H 1 <0> 0.4096 14 H3 1.6128 3.2069 -2.1165 H 1 <0> 0.4043 15 H4 -2.0303 0.9670 -1.2442 H 1 <0> 0.4072 16 H5 -2.8714 3.1085 -0.6509 H 1 <0> 0.1469 17 H6 -2.0127 -0.4549 0.6053 H 1 <0> 0.4078 18 H7 -1.0037 -1.5312 1.4091 H 1 <0> 0.4106 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 4 8 1 9 5 6 ar 10 5 7 1 11 7 13 1 12 7 14 1 13 8 9 am 14 8 15 1 15 9 10 2 16 9 16 1 17 11 17 1 18 11 18 1 @MOLECULE ZINC32785893 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3228 2.0135 2.0552 C.3 1 <0> -0.0817 2 C2 2.1037 0.5612 1.7180 C.2 1 <0> -0.1054 3 C3 1.9225 0.0236 0.4424 C.2 1 <0> -0.1433 4 C4 1.7588 -1.3167 0.5723 C.2 1 <0> 0.0585 5 N1 1.8305 -1.6447 1.8881 N.pl3 1 <0> -0.5303 6 H1 1.7456 -2.5390 2.2541 H 1 <0> 0.4205 7 C5 2.0501 -0.4951 2.6162 C.2 1 <0> 0.0044 8 C6 2.1908 -0.4081 4.0158 C.2 1 <0> -0.0188 9 C7 1.2963 -1.0626 4.8426 C.2 1 <0> 0.0770 10 C8 0.1160 -1.6953 4.4271 C.2 1 <0> -0.0206 11 C9 -0.4912 -2.2265 5.5559 C.2 1 <0> -0.1821 12 C10 0.3686 -1.8936 6.6934 C.2 1 <0> 0.5500 13 O1 0.1675 -2.1909 7.8584 O.2 1 <0> -0.5237 14 N2 1.4248 -1.2050 6.2200 N.am 1 <0> -0.6635 15 C11 -1.7571 -2.9799 5.6013 C.2 1 <0> -0.0905 16 C12 -2.2205 -3.4313 6.7623 C.2 1 <0> -0.1805 17 C13 -0.3991 -1.7819 3.0135 C.3 1 <0> -0.1183 18 C14 1.5333 -2.2849 -0.5602 C.3 1 <0> 0.0092 19 C15 2.8604 -2.6808 -1.1544 C.2 1 <0> 0.0464 20 C16 3.6845 -3.6430 -0.6710 C.2 1 <0> -0.1421 21 C17 4.8070 -3.7048 -1.5000 C.2 1 <0> -0.1149 22 C18 4.6324 -2.7534 -2.4928 C.2 1 <0> 0.0195 23 N3 3.4223 -2.1357 -2.2644 N.pl3 1 <0> -0.5196 24 H2 3.0368 -1.4284 -2.8049 H 1 <0> 0.4205 25 C19 5.5281 -2.4721 -3.5473 C.2 1 <0> -0.0227 26 C20 5.0536 -2.3153 -4.8304 C.2 1 <0> 0.0822 27 C21 3.6857 -2.5645 -5.2946 C.2 1 <0> 0.0081 28 C22 3.6816 -2.2713 -6.6522 C.2 1 <0> -0.2083 29 C23 4.9704 -1.8638 -7.0111 C.2 1 <0> 0.5490 30 O2 5.3110 -1.5323 -8.1355 O.2 1 <0> -0.5380 31 N4 5.7776 -1.8838 -5.9371 N.am 1 <0> -0.6592 32 C24 2.4960 -2.3748 -7.5768 C.3 1 <0> -0.0787 33 C25 2.5464 -3.0318 -4.4853 C.2 1 <0> -0.1129 34 C26 1.3648 -2.4324 -4.5924 C.2 1 <0> -0.1579 35 C27 5.9857 -4.6308 -1.3442 C.3 1 <0> -0.0787 36 C28 3.4339 -4.4950 0.5465 C.3 1 <0> -0.0156 37 C29 2.7989 -5.8200 0.1199 C.3 1 <0> -0.1720 38 C30 2.5483 -6.6720 1.3374 C.2 1 <0> 0.4885 39 O3 2.8497 -6.2578 2.4438 O.co2 1 <0> -0.7005 40 O4 2.0442 -7.7755 1.2161 O.co2 1 <0> -0.7118 41 C31 1.9103 0.7964 -0.8513 C.3 1 <0> -0.0212 42 C32 3.3461 0.9896 -1.3435 C.3 1 <0> -0.1776 43 C33 3.3305 1.7061 -2.6692 C.2 1 <0> 0.4879 44 O5 2.2695 2.0320 -3.1736 O.co2 1 <0> -0.7010 45 O6 4.3790 1.9598 -3.2374 O.co2 1 <0> -0.7074 46 H3 3.3905 2.2323 2.0432 H 1 <0> 0.0626 47 H4 1.8156 2.6378 1.3196 H 1 <0> 0.0668 48 H5 1.9206 2.2209 3.0469 H 1 <0> 0.0548 49 H6 2.9972 0.1698 4.4426 H 1 <0> 0.1396 50 H7 2.1571 -0.8607 6.7549 H 1 <0> 0.4178 51 H8 -2.3082 -3.1651 4.6912 H 1 <0> 0.1214 52 H9 -3.1481 -3.9833 6.7956 H 1 <0> 0.1002 53 H10 -1.6693 -3.2461 7.6724 H 1 <0> 0.1160 54 H11 -0.0110 -2.6837 2.5400 H 1 <0> 0.0825 55 H12 -1.4884 -1.8177 3.0253 H 1 <0> 0.0734 56 H13 -0.0703 -0.9069 2.4528 H 1 <0> 0.0978 57 H14 1.0245 -3.1724 -0.1837 H 1 <0> 0.0943 58 H15 0.9190 -1.8115 -1.3261 H 1 <0> 0.0937 59 H16 6.5855 -2.3799 -3.3476 H 1 <0> 0.1409 60 H17 6.7162 -1.6389 -5.9345 H 1 <0> 0.4181 61 H18 1.9604 -1.4256 -7.5885 H 1 <0> 0.0725 62 H19 2.8402 -2.6103 -8.5838 H 1 <0> 0.0681 63 H20 1.8301 -3.1635 -7.2267 H 1 <0> 0.0699 64 H21 2.6714 -3.8613 -3.8051 H 1 <0> 0.1359 65 H22 1.2178 -1.6562 -5.3289 H 1 <0> 0.1059 66 H23 0.5517 -2.7215 -3.9430 H 1 <0> 0.1131 67 H24 5.7980 -5.5534 -1.8934 H 1 <0> 0.0609 68 H25 6.8807 -4.1491 -1.7380 H 1 <0> 0.0540 69 H26 6.1309 -4.8595 -0.2884 H 1 <0> 0.0646 70 H27 4.3787 -4.6914 1.0532 H 1 <0> 0.0628 71 H28 2.7602 -3.9708 1.2244 H 1 <0> 0.0499 72 H29 1.8540 -5.6236 -0.3868 H 1 <0> 0.0523 73 H30 3.4726 -6.3442 -0.5580 H 1 <0> 0.0559 74 H31 1.3411 0.2443 -1.5991 H 1 <0> 0.0579 75 H32 1.4480 1.7700 -0.6886 H 1 <0> 0.0627 76 H33 3.9027 1.5816 -0.6170 H 1 <0> 0.0523 77 H34 3.8235 0.0169 -1.4618 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 7 2 6 2 3 1 7 3 4 2 8 3 41 1 9 4 5 1 10 4 18 1 11 5 6 1 12 5 7 1 13 7 8 1 14 8 9 2 15 8 49 1 16 9 14 1 17 9 10 1 18 10 11 2 19 10 17 1 20 11 12 1 21 11 15 1 22 12 13 2 23 12 14 am 24 14 50 1 25 15 16 2 26 15 51 1 27 16 52 1 28 16 53 1 29 17 54 1 30 17 55 1 31 17 56 1 32 18 19 1 33 18 57 1 34 18 58 1 35 19 23 1 36 19 20 2 37 20 21 1 38 20 36 1 39 21 22 2 40 21 35 1 41 22 23 1 42 22 25 1 43 23 24 1 44 25 26 2 45 25 59 1 46 26 31 1 47 26 27 1 48 27 28 2 49 27 33 1 50 28 29 1 51 28 32 1 52 29 30 2 53 29 31 am 54 31 60 1 55 32 61 1 56 32 62 1 57 32 63 1 58 33 34 2 59 33 64 1 60 34 65 1 61 34 66 1 62 35 67 1 63 35 68 1 64 35 69 1 65 36 37 1 66 36 70 1 67 36 71 1 68 37 38 1 69 37 72 1 70 37 73 1 71 38 39 2 72 38 40 1 73 41 42 1 74 41 74 1 75 41 75 1 76 42 43 1 77 42 76 1 78 42 77 1 79 43 44 2 80 43 45 1 @MOLECULE ZINC00157015 20 20 0 0 0 SMALL USER_CHARGES piperidine-2-carboxylic acid @ATOM 1 C1 -0.7310 1.5804 1.2666 C.3 1 <0> -0.1353 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1446 3 C3 -0.7544 1.5936 -1.2306 C.3 1 <0> -0.0025 4 C4 -1.5200 3.5588 -0.0372 C.3 1 <0> -0.0157 5 H1 -2.5342 3.1596 -0.0419 H 1 <0> 0.1345 6 C5 -0.8011 3.1098 1.2370 C.3 1 <0> -0.1244 7 C6 -1.5730 5.0643 -0.0798 C.2 1 <0> 0.4537 8 O1 -0.7831 5.6777 -0.7579 O.co2 1 <0> -0.6185 9 H2 -1.7406 1.1705 1.2946 H 1 <0> 0.0779 10 H3 -0.1811 1.2574 2.1505 H 1 <0> 0.0880 11 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1039 12 H5 1.0097 1.4637 0.0003 H 1 <0> 0.0846 13 H6 -0.2368 1.2551 -2.1281 H 1 <0> 0.1235 14 H7 -1.7723 1.2035 -1.2296 H 1 <0> 0.1225 15 H8 0.2087 3.5200 1.2489 H 1 <0> 0.0819 16 H9 -1.3496 3.4659 2.1090 H 1 <0> 0.1100 17 N1 -0.7879 3.0685 -1.2206 N.4 1 <0> -0.4975 18 H10 -1.2571 3.4020 -2.0707 H 1 <0> 0.4308 19 H11 0.1734 3.4285 -1.1966 H 1 <0> 0.4307 20 O2 -2.4977 5.7238 0.6355 O.co2 1 <0> -0.7038 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 17 1 11 4 5 1 12 4 6 1 13 4 7 1 14 4 17 1 15 6 15 1 16 6 16 1 17 7 8 2 18 7 20 1 19 17 18 1 20 17 19 1 @MOLECULE ZINC03831458 80 83 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 3.8331 5.9738 5.5471 C.3 1 <0> -0.1575 2 C2 3.9108 4.9391 4.4227 C.3 1 <0> -0.1243 3 C3 2.6237 4.9858 3.5968 C.3 1 <0> -0.0833 4 H1 2.4336 6.0107 3.2780 H 1 <0> 0.0679 5 C4 2.7743 4.0887 2.3666 C.3 1 <0> -0.1174 6 C5 1.5445 4.2425 1.4696 C.3 1 <0> -0.1154 7 C6 1.6697 3.3047 0.2672 C.3 1 <0> -0.0802 8 H2 2.6162 3.4897 -0.2408 H 1 <0> 0.0700 9 C7 1.6233 1.8523 0.7461 C.3 1 <0> -0.1623 10 C8 0.5178 3.5585 -0.6970 C.3 1 <0> -0.0784 11 H3 0.4643 4.6085 -0.9741 H 1 <0> 0.0679 12 C9 -0.8203 3.1013 -0.0574 C.3 1 <0> -0.1216 13 C10 -1.1701 1.7321 -0.6989 C.3 1 <0> -0.1163 14 C11 0.1196 1.3350 -1.4342 C.3 1 <0> -0.1076 15 H4 0.8340 0.9606 -0.6707 H 1 <0> 0.1042 16 C12 0.6182 2.6915 -1.9673 C.3 1 <0> -0.0417 17 C13 1.9767 2.5882 -2.6031 C.3 1 <0> -0.1045 18 C14 2.1694 1.2220 -3.2832 C.3 1 <0> -0.1067 19 C15 0.8348 0.6425 -3.7273 C.3 1 <0> -0.0707 20 H5 0.3025 1.3756 -4.3377 H 1 <0> 0.0759 21 C16 -0.0056 0.2857 -2.4937 C.3 1 <0> -0.0661 22 H6 0.3840 -0.6696 -2.0872 H 1 <0> 0.0619 23 C17 -1.4345 0.0315 -2.9761 C.3 1 <0> -0.0783 24 C18 -1.3638 -1.1064 -3.9640 C.2 1 <0> -0.1636 25 C19 -0.3005 -1.3841 -4.6545 C.2 1 <0> -0.1000 26 C20 0.9874 -0.5983 -4.5950 C.3 1 <0> -0.0111 27 C21 2.1024 -1.5152 -4.1097 C.3 1 <0> -0.0998 28 C22 1.6100 -2.9607 -4.0474 C.3 1 <0> -0.1084 29 C23 0.9437 -3.3947 -5.3484 C.3 1 <0> 0.1121 30 H7 0.6721 -4.4529 -5.2736 H 1 <0> 0.0500 31 C24 -0.3252 -2.5719 -5.6012 C.3 1 <0> -0.1211 32 O1 1.8532 -3.2325 -6.4381 O.3 1 <0> -0.5623 33 C25 1.3267 -0.1279 -6.0146 C.3 1 <0> -0.1440 34 C26 -0.3800 3.3054 -2.9659 C.3 1 <0> -0.1493 35 C27 1.4529 4.4911 4.4485 C.3 1 <0> -0.0915 36 C28 1.9165 3.3261 5.3252 C.3 1 <0> -0.1504 37 C29 0.9519 5.6308 5.3379 C.3 1 <0> -0.1680 38 H8 3.3626 6.8828 5.1725 H 1 <0> 0.0560 39 H9 3.2426 5.5719 6.3705 H 1 <0> 0.0615 40 H10 4.8386 6.2037 5.8994 H 1 <0> 0.0494 41 H11 4.0311 3.9444 4.8520 H 1 <0> 0.0684 42 H12 4.7627 5.1633 3.7809 H 1 <0> 0.0574 43 H13 2.8653 3.0497 2.6835 H 1 <0> 0.0659 44 H14 3.6669 4.3789 1.8123 H 1 <0> 0.0588 45 H15 1.4756 5.2729 1.1210 H 1 <0> 0.0580 46 H16 0.6480 3.9897 2.0356 H 1 <0> 0.0661 47 H17 2.1419 1.2164 0.0286 H 1 <0> 0.0591 48 H18 2.1097 1.7747 1.7185 H 1 <0> 0.0531 49 H19 0.5853 1.5312 0.8325 H 1 <0> 0.0712 50 H20 -1.6024 3.8284 -0.2708 H 1 <0> 0.0580 51 H21 -0.6962 2.9896 1.0193 H 1 <0> 0.0664 52 H22 -1.4010 0.9986 0.0784 H 1 <0> 0.0573 53 H23 -2.0082 1.8230 -1.3850 H 1 <0> 0.0669 54 H24 2.0798 3.3763 -3.3682 H 1 <0> 0.0544 55 H25 2.7855 2.7370 -1.8845 H 1 <0> 0.0654 56 H26 2.8296 1.3435 -4.1452 H 1 <0> 0.0599 57 H27 2.6494 0.5403 -2.5747 H 1 <0> 0.0596 58 H28 -2.0654 -0.2575 -2.1384 H 1 <0> 0.0695 59 H29 -1.8351 0.9123 -3.4674 H 1 <0> 0.0730 60 H30 -2.2408 -1.7170 -4.0997 H 1 <0> 0.0996 61 H31 2.4232 -1.2091 -3.1129 H 1 <0> 0.0652 62 H32 2.9508 -1.4507 -4.7920 H 1 <0> 0.0693 63 H33 0.9002 -3.0629 -3.2261 H 1 <0> 0.0732 64 H34 2.4642 -3.6143 -3.8520 H 1 <0> 0.0635 65 H35 -1.2067 -3.1863 -5.3913 H 1 <0> 0.0698 66 H36 -0.3628 -2.2377 -6.6363 H 1 <0> 0.0807 67 H37 1.4989 -3.5166 -7.2918 H 1 <0> 0.3753 68 H38 2.2562 0.4412 -5.9964 H 1 <0> 0.0535 69 H39 1.4436 -0.9939 -6.6661 H 1 <0> 0.0691 70 H40 0.5215 0.5034 -6.3904 H 1 <0> 0.0461 71 H41 -1.3589 3.3918 -2.4944 H 1 <0> 0.0564 72 H42 -0.0325 4.2941 -3.2655 H 1 <0> 0.0491 73 H43 -0.4551 2.6649 -3.8446 H 1 <0> 0.0597 74 H44 0.6455 4.1568 3.7970 H 1 <0> 0.0711 75 H45 2.6420 3.6864 6.0545 H 1 <0> 0.0591 76 H46 1.0591 2.8996 5.8458 H 1 <0> 0.0490 77 H47 2.3786 2.5622 4.6998 H 1 <0> 0.0539 78 H48 0.5268 6.4178 4.7150 H 1 <0> 0.0503 79 H49 0.1880 5.2526 6.0172 H 1 <0> 0.0497 80 H50 1.7841 6.0339 5.9151 H 1 <0> 0.0729 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC03831459 80 83 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 3.3241 7.2300 -0.6788 C.3 1 <0> -0.1560 2 C2 4.2446 6.2796 0.0896 C.3 1 <0> -0.1218 3 C3 3.6466 5.9945 1.4688 C.3 1 <0> -0.0819 4 H1 4.3396 5.3821 2.0457 H 1 <0> 0.0667 5 C4 2.3210 5.2483 1.3055 C.3 1 <0> -0.1200 6 C5 2.5822 3.8741 0.6856 C.3 1 <0> -0.1142 7 C6 1.2565 3.1279 0.5224 C.3 1 <0> -0.0815 8 H2 0.7249 3.1192 1.4739 H 1 <0> 0.0711 9 C7 0.4014 3.8322 -0.5330 C.3 1 <0> -0.1620 10 C8 1.5308 1.6958 0.0807 C.3 1 <0> -0.0783 11 H3 2.2872 1.2315 0.7091 H 1 <0> 0.0682 12 C9 1.9795 1.6767 -1.4048 C.3 1 <0> -0.1217 13 C10 0.7509 1.2107 -2.2306 C.3 1 <0> -0.1169 14 C11 -0.4115 1.2930 -1.2291 C.3 1 <0> -0.1000 15 H4 -0.6903 2.3643 -1.1344 H 1 <0> 0.0973 16 C12 0.2556 0.8312 0.0806 C.3 1 <0> -0.0425 17 C13 -0.6555 0.9806 1.2680 C.3 1 <0> -0.1050 18 C14 -2.1279 0.7968 0.8615 C.3 1 <0> -0.1066 19 C15 -2.2406 -0.1472 -0.3270 C.3 1 <0> -0.0702 20 H5 -1.6905 -1.0673 -0.1138 H 1 <0> 0.0752 21 C16 -1.6523 0.5296 -1.5727 C.3 1 <0> -0.0662 22 H6 -2.4082 1.2478 -1.9515 H 1 <0> 0.0618 23 C17 -1.4701 -0.5500 -2.6384 C.3 1 <0> -0.0774 24 C18 -2.8259 -1.1652 -2.8812 C.2 1 <0> -0.1632 25 C19 -3.7883 -1.1452 -2.0128 C.2 1 <0> -0.1002 26 C20 -3.6721 -0.5655 -0.6221 C.3 1 <0> -0.0115 27 C21 -4.6625 0.5834 -0.4897 C.3 1 <0> -0.0997 28 C22 -5.5662 0.6415 -1.7219 C.3 1 <0> -0.1084 29 C23 -6.2088 -0.7073 -2.0261 C.3 1 <0> 0.1122 30 H7 -6.8861 -0.5951 -2.8787 H 1 <0> 0.0501 31 C24 -5.1352 -1.7459 -2.3770 C.3 1 <0> -0.1212 32 O1 -6.9628 -1.1522 -0.8972 O.3 1 <0> -0.5626 33 C25 -4.0535 -1.6572 0.3846 C.3 1 <0> -0.1433 34 C26 0.7417 -0.6262 -0.0207 C.3 1 <0> -0.1478 35 C27 3.4017 7.3151 2.2014 C.3 1 <0> -0.0927 36 C28 2.9104 7.0271 3.6214 C.3 1 <0> -0.1502 37 C29 4.7058 8.1127 2.2649 C.3 1 <0> -0.1498 38 H8 2.3208 6.8063 -0.7243 H 1 <0> 0.0568 39 H9 3.2890 8.1929 -0.1692 H 1 <0> 0.0554 40 H10 3.7066 7.3677 -1.6901 H 1 <0> 0.0492 41 H11 5.2256 6.7399 0.2070 H 1 <0> 0.0606 42 H12 4.3453 5.3455 -0.4629 H 1 <0> 0.0623 43 H13 1.6596 5.8206 0.6550 H 1 <0> 0.0674 44 H14 1.8517 5.1234 2.2814 H 1 <0> 0.0619 45 H15 3.2435 3.3018 1.3362 H 1 <0> 0.0575 46 H16 3.0514 3.9990 -0.2903 H 1 <0> 0.0643 47 H17 0.6572 3.4507 -1.5215 H 1 <0> 0.0704 48 H18 -0.6530 3.6426 -0.3320 H 1 <0> 0.0579 49 H19 0.5909 4.9050 -0.4974 H 1 <0> 0.0524 50 H20 2.2786 2.6788 -1.7124 H 1 <0> 0.0672 51 H21 2.8080 0.9825 -1.5357 H 1 <0> 0.0579 52 H22 0.5767 1.8944 -3.0662 H 1 <0> 0.0577 53 H23 0.8884 0.1984 -2.6011 H 1 <0> 0.0674 54 H24 -0.4024 0.2094 2.0158 H 1 <0> 0.0544 55 H25 -0.5457 1.9475 1.7611 H 1 <0> 0.0661 56 H26 -2.5478 1.7716 0.5992 H 1 <0> 0.0596 57 H27 -2.6844 0.3970 1.7117 H 1 <0> 0.0602 58 H28 -1.1065 -0.1052 -3.5629 H 1 <0> 0.0695 59 H29 -0.7829 -1.3173 -2.2944 H 1 <0> 0.0729 60 H30 -2.9999 -1.6466 -3.8305 H 1 <0> 0.0992 61 H31 -4.1239 1.5275 -0.4009 H 1 <0> 0.0651 62 H32 -5.2749 0.4368 0.4010 H 1 <0> 0.0694 63 H33 -4.9781 0.9636 -2.5820 H 1 <0> 0.0734 64 H34 -6.3543 1.3777 -1.5448 H 1 <0> 0.0634 65 H35 -5.1651 -1.9546 -3.4506 H 1 <0> 0.0696 66 H36 -5.3066 -2.6697 -1.8287 H 1 <0> 0.0811 67 H37 -7.4189 -1.9935 -1.0357 H 1 <0> 0.3754 68 H38 -3.3778 -2.5053 0.2743 H 1 <0> 0.0466 69 H39 -3.9767 -1.2607 1.3970 H 1 <0> 0.0539 70 H40 -5.0773 -1.9816 0.1981 H 1 <0> 0.0680 71 H41 1.4795 -0.8180 0.7584 H 1 <0> 0.0496 72 H42 -0.1047 -1.3011 0.1064 H 1 <0> 0.0568 73 H43 1.1944 -0.7911 -0.9984 H 1 <0> 0.0577 74 H44 2.6481 7.8931 1.6664 H 1 <0> 0.0706 75 H45 2.7359 7.9680 4.1434 H 1 <0> 0.0517 76 H46 1.9813 6.4589 3.5762 H 1 <0> 0.0564 77 H47 3.6640 6.4492 4.1564 H 1 <0> 0.0524 78 H48 4.9985 8.4112 1.2583 H 1 <0> 0.0567 79 H49 4.5589 9.0011 2.8791 H 1 <0> 0.0515 80 H50 5.4892 7.4939 2.7025 H 1 <0> 0.0527 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC06067627 52 55 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol @ATOM 1 C1 0.0611 4.3878 3.4125 C.3 1 <0> -0.1504 2 C2 -1.0132 4.4063 2.3233 C.3 1 <0> -0.0135 3 C3 -1.3217 5.8672 1.9833 C.3 1 <0> -0.1037 4 C4 -1.8942 6.5663 3.2179 C.3 1 <0> -0.1157 5 C5 -3.2167 5.9083 3.6152 C.3 1 <0> 0.1085 6 H1 -3.9027 5.9309 2.7684 H 1 <0> 0.0546 7 C6 -2.9600 4.4554 4.0258 C.3 1 <0> -0.1172 8 C7 -2.2414 3.7542 2.8853 C.2 1 <0> -0.1046 9 C8 -2.7258 2.6271 2.4530 C.2 1 <0> -0.1551 10 C9 -2.1092 1.8492 1.3273 C.3 1 <0> -0.0830 11 C10 -0.6132 2.1738 1.2493 C.3 1 <0> -0.0699 12 H2 -0.0915 1.8281 2.1418 H 1 <0> 0.0852 13 C11 -0.4607 3.6937 1.1000 C.3 1 <0> -0.0669 14 H3 -1.0402 4.0049 0.2308 H 1 <0> 0.0660 15 C12 0.9934 4.1004 0.8790 C.3 1 <0> -0.1204 16 C13 1.6229 3.3453 -0.3021 C.3 1 <0> -0.1026 17 C14 1.4967 1.8637 -0.0022 C.3 1 <0> -0.0545 18 C15 -0.0187 1.5284 0.0104 C.3 1 <0> -0.0794 19 H4 -0.4992 1.9058 -0.8922 H 1 <0> 0.0800 20 C16 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1450 21 C17 1.1295 -0.3306 -1.0151 C.3 1 <0> 0.0663 22 H5 1.6877 -1.2072 -0.6863 H 1 <0> 0.0643 23 C18 2.0583 0.9086 -1.0507 C.3 1 <0> 0.1195 24 H6 2.0317 1.3723 -2.0368 H 1 <0> 0.0700 25 O1 3.3962 0.5343 -0.7162 O.3 1 <0> -0.5546 26 O2 0.5703 -0.5617 -2.3097 O.3 1 <0> -0.5651 27 C19 2.1090 1.5519 1.3648 C.3 1 <0> -0.1355 28 O3 -3.7917 6.6193 4.7133 O.3 1 <0> -0.5686 29 H7 0.9532 4.8997 3.0517 H 1 <0> 0.0645 30 H8 -0.3141 4.8948 4.3016 H 1 <0> 0.0579 31 H9 0.3095 3.3559 3.6604 H 1 <0> 0.0552 32 H10 -0.4054 6.3696 1.6732 H 1 <0> 0.0740 33 H11 -2.0499 5.9060 1.1731 H 1 <0> 0.0643 34 H12 -1.1860 6.4841 4.0424 H 1 <0> 0.0743 35 H13 -2.0668 7.6185 2.9915 H 1 <0> 0.0701 36 H14 -2.3388 4.4313 4.9211 H 1 <0> 0.0799 37 H15 -3.9089 3.9569 4.2241 H 1 <0> 0.0688 38 H16 -3.6131 2.2328 2.9259 H 1 <0> 0.1033 39 H17 -2.2414 0.7822 1.5068 H 1 <0> 0.0698 40 H18 -2.5913 2.1230 0.3888 H 1 <0> 0.0731 41 H19 1.5637 3.8853 1.7827 H 1 <0> 0.0766 42 H20 1.0353 5.1711 0.6791 H 1 <0> 0.0636 43 H21 2.6741 3.6166 -0.3987 H 1 <0> 0.0679 44 H22 1.0903 3.5848 -1.2224 H 1 <0> 0.0637 45 H23 0.2498 -0.3919 0.9901 H 1 <0> 0.0778 46 H24 -0.9535 -0.4009 -0.3408 H 1 <0> 0.0729 47 H25 3.7905 -0.1034 -1.3269 H 1 <0> 0.3781 48 H26 -0.0402 -1.3108 -2.3465 H 1 <0> 0.3803 49 H27 1.9763 0.4936 1.5896 H 1 <0> 0.0526 50 H28 3.1727 1.7894 1.3492 H 1 <0> 0.0617 51 H29 1.6142 2.1506 2.1296 H 1 <0> 0.0629 52 H30 -4.6344 6.2565 5.0188 H 1 <0> 0.3780 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 7 1 16 5 28 1 17 7 8 1 18 7 36 1 19 7 37 1 20 8 9 2 21 9 10 1 22 9 38 1 23 10 11 1 24 10 39 1 25 10 40 1 26 11 12 1 27 11 18 1 28 11 13 1 29 13 14 1 30 13 15 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 17 1 35 16 43 1 36 16 44 1 37 17 23 1 38 17 18 1 39 17 27 1 40 18 19 1 41 18 20 1 42 20 21 1 43 20 45 1 44 20 46 1 45 21 22 1 46 21 23 1 47 21 26 1 48 23 24 1 49 23 25 1 50 25 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 @MOLECULE ZINC03831460 80 83 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -7.6158 4.5811 -0.8338 C.3 1 <0> -0.1544 2 C2 -7.5791 3.2780 -1.6347 C.3 1 <0> -0.1234 3 C3 -8.3567 3.4595 -2.9398 C.3 1 <0> -0.0819 4 H1 -9.3654 3.8072 -2.7164 H 1 <0> 0.0659 5 C4 -7.6449 4.4901 -3.8185 C.3 1 <0> -0.1244 6 C5 -6.2556 3.9693 -4.1919 C.3 1 <0> -0.1266 7 C6 -5.5566 4.9851 -5.0978 C.3 1 <0> -0.0809 8 H2 -5.2769 5.8613 -4.5130 H 1 <0> 0.0678 9 C7 -6.5062 5.4041 -6.2219 C.3 1 <0> -0.1495 10 C8 -4.3064 4.3546 -5.6977 C.3 1 <0> -0.0785 11 H3 -3.7698 5.0684 -6.3194 H 1 <0> 0.0672 12 C9 -4.6910 3.1017 -6.5283 C.3 1 <0> -0.1229 13 C10 -4.3258 1.8681 -5.6610 C.3 1 <0> -0.1151 14 C11 -4.0599 2.4672 -4.2711 C.3 1 <0> -0.1149 15 H4 -5.0465 2.6890 -3.8116 H 1 <0> 0.1121 16 C12 -3.3598 3.7951 -4.6187 C.3 1 <0> -0.0410 17 C13 -3.1401 4.6566 -3.4055 C.3 1 <0> -0.1050 18 C14 -2.9277 3.7954 -2.1473 C.3 1 <0> -0.1061 19 C15 -2.2855 2.4658 -2.5138 C.3 1 <0> -0.0703 20 H5 -1.3950 2.6474 -3.1207 H 1 <0> 0.0743 21 C16 -3.2876 1.6180 -3.3106 C.3 1 <0> -0.0650 22 H6 -3.9998 1.1711 -2.5875 H 1 <0> 0.0621 23 C17 -2.5008 0.4743 -3.9518 C.3 1 <0> -0.0791 24 C18 -1.8689 -0.3023 -2.8227 C.2 1 <0> -0.1638 25 C19 -1.5900 0.2203 -1.6683 C.2 1 <0> -0.1001 26 C20 -1.8183 1.6694 -1.3065 C.3 1 <0> -0.0103 27 C21 -2.7994 1.7318 -0.1432 C.3 1 <0> -0.0993 28 C22 -3.0875 0.3236 0.3774 C.3 1 <0> -0.1079 29 C23 -1.8058 -0.4404 0.6929 C.3 1 <0> 0.1119 30 H7 -2.0667 -1.4137 1.1198 H 1 <0> 0.0501 31 C24 -0.9868 -0.6585 -0.5856 C.3 1 <0> -0.1213 32 O1 -1.0304 0.2875 1.6470 O.3 1 <0> -0.5626 33 C25 -0.4814 2.2635 -0.8477 C.3 1 <0> -0.1433 34 C26 -2.0175 3.5523 -5.3330 C.3 1 <0> -0.1493 35 C27 -8.4304 2.1224 -3.6798 C.3 1 <0> -0.0916 36 C28 -9.1422 1.0918 -2.8011 C.3 1 <0> -0.1514 37 C29 -9.2080 2.3039 -4.9849 C.3 1 <0> -0.1499 38 H8 -7.2264 5.3948 -1.4456 H 1 <0> 0.0566 39 H9 -8.6438 4.8022 -0.5466 H 1 <0> 0.0505 40 H10 -7.0033 4.4746 0.0616 H 1 <0> 0.0509 41 H11 -8.0334 2.4787 -1.0492 H 1 <0> 0.0621 42 H12 -6.5446 3.0197 -1.8611 H 1 <0> 0.0631 43 H13 -7.5466 5.4278 -3.2716 H 1 <0> 0.0609 44 H14 -8.2260 4.6576 -4.7254 H 1 <0> 0.0665 45 H15 -6.3528 3.0197 -4.7181 H 1 <0> 0.0777 46 H16 -5.6665 3.8243 -3.2863 H 1 <0> 0.0797 47 H17 -7.3293 5.9843 -5.8049 H 1 <0> 0.0553 48 H18 -5.9647 6.0111 -6.9475 H 1 <0> 0.0501 49 H19 -6.9010 4.5153 -6.7142 H 1 <0> 0.0562 50 H20 -4.1296 3.0867 -7.4613 H 1 <0> 0.0574 51 H21 -5.7611 3.1104 -6.7352 H 1 <0> 0.0675 52 H22 -3.4477 1.3602 -6.0510 H 1 <0> 0.0654 53 H23 -5.1700 1.1748 -5.6160 H 1 <0> 0.0563 54 H24 -2.2396 5.2753 -3.5591 H 1 <0> 0.0542 55 H25 -3.9689 5.3422 -3.2228 H 1 <0> 0.0658 56 H26 -2.2915 4.3386 -1.4455 H 1 <0> 0.0599 57 H27 -3.8971 3.6175 -1.6728 H 1 <0> 0.0600 58 H28 -1.7234 0.8603 -4.6031 H 1 <0> 0.0733 59 H29 -3.1729 -0.1780 -4.5053 H 1 <0> 0.0694 60 H30 -1.6399 -1.3417 -2.9880 H 1 <0> 0.0992 61 H31 -2.3732 2.3335 0.6606 H 1 <0> 0.0691 62 H32 -3.7336 2.1871 -0.4722 H 1 <0> 0.0654 63 H33 -3.6878 0.4013 1.2872 H 1 <0> 0.0631 64 H34 -3.6603 -0.2243 -0.3712 H 1 <0> 0.0733 65 H35 -1.0544 -1.7085 -0.8879 H 1 <0> 0.0693 66 H36 0.0572 -0.4021 -0.4173 H 1 <0> 0.0808 67 H37 -0.2116 -0.1555 1.9086 H 1 <0> 0.3752 68 H38 0.2459 2.1888 -1.6561 H 1 <0> 0.0464 69 H39 -0.6218 3.3109 -0.5808 H 1 <0> 0.0537 70 H40 -0.1180 1.7130 0.0201 H 1 <0> 0.0674 71 H41 -2.2021 3.1166 -6.3149 H 1 <0> 0.0549 72 H42 -1.4912 4.4997 -5.4489 H 1 <0> 0.0489 73 H43 -1.4092 2.8688 -4.7407 H 1 <0> 0.0604 74 H44 -7.4218 1.7747 -3.9031 H 1 <0> 0.0719 75 H45 -10.1508 1.4394 -2.5777 H 1 <0> 0.0520 76 H46 -9.1947 0.1392 -3.3282 H 1 <0> 0.0512 77 H47 -8.5882 0.9625 -1.8713 H 1 <0> 0.0568 78 H48 -8.7009 3.0381 -5.6109 H 1 <0> 0.0579 79 H49 -9.2605 1.3513 -5.5120 H 1 <0> 0.0507 80 H50 -10.2166 2.6515 -4.7615 H 1 <0> 0.0517 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC13519257 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0547 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0698 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0748 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0587 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1682 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0711 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1600 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0675 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1484 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0435 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1790 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0694 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7270 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.2158 15 O2 1.6044 3.1140 -2.7788 O.2 1 <0> -1.1273 16 O3 3.8610 2.9641 -1.6604 O.3 1 <0> -1.0867 17 O4 3.2648 1.2918 -3.5274 O.3 1 <0> -0.8928 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7045 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1717 20 O6 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2019 21 O7 4.8254 -0.1655 -0.1344 O.3 1 <0> -1.2032 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.1893 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7119 24 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.2327 25 O10 3.7364 3.1052 4.0706 O.2 1 <0> -1.1073 26 O11 1.6425 2.8948 5.4623 O.3 1 <0> -1.1258 27 O12 3.5834 1.2446 5.8461 O.3 1 <0> -0.8838 28 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7251 29 P4 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2120 30 O14 -2.2484 -0.4479 4.1087 O.2 1 <0> -1.1326 31 O15 -0.1283 -0.2522 5.4623 O.3 1 <0> -1.0925 32 O16 -2.0613 1.3935 5.9008 O.3 1 <0> -0.8895 33 O17 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5301 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5325 35 H7 3.6505 1.8279 -4.2337 H 1 <0> 0.3888 36 H8 3.9940 1.7733 6.5439 H 1 <0> 0.3822 37 H9 -2.4586 0.8573 6.6006 H 1 <0> 0.3925 38 H10 -1.2025 3.3994 0.5160 H 1 <0> 0.3585 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3447 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 17 35 1 24 18 19 1 25 19 20 2 26 19 21 1 27 19 22 1 28 23 24 1 29 24 25 2 30 24 26 1 31 24 27 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC62238026 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1510 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1462 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2347 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> -0.1431 5 C5 0.7382 -1.9693 -1.2649 C.1 1 <0> 0.1735 6 N1 0.7536 -3.1052 -1.2711 N.1 1 <0> -0.4073 7 O1 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.5362 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0637 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0662 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0614 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0823 12 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0745 13 H6 2.6808 -0.3290 -0.3846 H 1 <0> 0.0804 14 H7 2.6638 -0.3194 -2.1644 H 1 <0> 0.0722 15 H8 2.1388 1.1220 -1.2617 H 1 <0> 0.0890 16 H9 -0.8911 -0.3216 -2.4734 H 1 <0> 0.3861 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 3 15 7 16 1 @MOLECULE ZINC00157014 20 20 0 0 0 SMALL USER_CHARGES piperidine-2-carboxylic acid @ATOM 1 C1 -0.7548 1.5938 -1.2312 C.3 1 <0> -0.1354 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1446 3 C3 -0.7306 1.5801 1.2659 C.3 1 <0> -0.0024 4 C4 -1.5186 3.5580 0.1076 C.3 1 <0> -0.0158 5 H1 -2.5327 3.1587 0.1266 H 1 <0> 0.1346 6 C5 -0.8234 3.1228 -1.1844 C.3 1 <0> -0.1243 7 C6 -1.5707 5.0630 0.1673 C.2 1 <0> 0.4537 8 O1 -0.7678 5.6691 0.8365 O.co2 1 <0> -0.6184 9 H2 -0.2219 1.2804 -2.1289 H 1 <0> 0.0879 10 H3 -1.7645 1.1833 -1.2450 H 1 <0> 0.0779 11 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1039 12 H5 1.0097 1.4637 0.0003 H 1 <0> 0.0846 13 H6 -1.7483 1.1900 1.2802 H 1 <0> 0.1225 14 H7 -0.1959 1.2321 2.1497 H 1 <0> 0.1236 15 H8 0.1861 3.5332 -1.2105 H 1 <0> 0.0819 16 H9 -1.3872 3.4882 -2.0427 H 1 <0> 0.1100 17 N1 -0.7649 3.0552 1.2721 N.4 1 <0> -0.4975 18 H10 0.1956 3.4160 1.2346 H 1 <0> 0.4307 19 H11 -1.2188 3.3793 2.1342 H 1 <0> 0.4309 20 O2 -2.5090 5.7300 -0.5229 O.co2 1 <0> -0.7038 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 17 1 11 4 5 1 12 4 6 1 13 4 7 1 14 4 17 1 15 6 15 1 16 6 16 1 17 7 8 2 18 7 20 1 19 17 18 1 20 17 19 1 @MOLECULE ZINC03831461 80 83 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 1.4538 -5.1194 -1.8719 C.3 1 <0> -0.1544 2 C2 1.3152 -3.6037 -1.7155 C.3 1 <0> -0.1221 3 C3 -0.0227 -3.2802 -1.0475 C.3 1 <0> -0.0814 4 H1 -0.8330 -3.7323 -1.6193 H 1 <0> 0.0665 5 C4 -0.2158 -1.7631 -1.0010 C.3 1 <0> -0.1230 6 C5 -0.3334 -1.2201 -2.4266 C.3 1 <0> -0.1245 7 C6 -0.5266 0.2969 -2.3801 C.3 1 <0> -0.0808 8 H2 0.4279 0.7784 -2.1672 H 1 <0> 0.0690 9 C7 -1.5319 0.6497 -1.2820 C.3 1 <0> -0.1498 10 C8 -1.0521 0.7836 -3.7254 C.3 1 <0> -0.0786 11 H3 -1.2304 1.8560 -3.7101 H 1 <0> 0.0678 12 C9 -2.3570 0.0263 -4.0894 C.3 1 <0> -0.1221 13 C10 -1.9680 -1.0406 -5.1468 C.3 1 <0> -0.1161 14 C11 -0.4318 -1.0564 -5.0974 C.3 1 <0> -0.1117 15 H4 -0.1362 -1.6262 -4.1912 H 1 <0> 0.1094 16 C12 -0.0987 0.4331 -4.8836 C.3 1 <0> -0.0419 17 C13 1.3678 0.6621 -4.6389 C.3 1 <0> -0.1052 18 C14 2.2144 -0.4180 -5.3369 C.3 1 <0> -0.1061 19 C15 1.5332 -0.8642 -6.6233 C.3 1 <0> -0.0706 20 H5 1.2584 0.0137 -7.2121 H 1 <0> 0.0747 21 C16 0.2705 -1.6641 -6.2696 C.3 1 <0> -0.0658 22 H6 0.5939 -2.6878 -5.9881 H 1 <0> 0.0616 23 C17 -0.5661 -1.7820 -7.5424 C.3 1 <0> -0.0778 24 C18 0.2970 -2.4748 -8.5679 C.2 1 <0> -0.1634 25 C19 1.5930 -2.4697 -8.5321 C.2 1 <0> -0.1005 26 C20 2.4190 -1.7236 -7.5089 C.3 1 <0> -0.0107 27 C21 3.2340 -2.7398 -6.7187 C.3 1 <0> -0.0995 28 C22 3.0620 -4.1313 -7.3281 C.3 1 <0> -0.1080 29 C23 3.3661 -4.1436 -8.8226 C.3 1 <0> 0.1121 30 H7 3.2783 -5.1685 -9.1960 H 1 <0> 0.0500 31 C24 2.3712 -3.2514 -9.5773 C.3 1 <0> -0.1216 32 O1 4.6983 -3.6816 -9.0504 O.3 1 <0> -0.5628 33 C25 3.3833 -0.7945 -8.2524 C.3 1 <0> -0.1425 34 C26 -0.5615 1.2856 -6.0796 C.3 1 <0> -0.1480 35 C27 -0.0299 -3.8391 0.3768 C.3 1 <0> -0.0933 36 C28 1.0307 -3.1195 1.2124 C.3 1 <0> -0.1509 37 C29 -1.4082 -3.6198 1.0037 C.3 1 <0> -0.1493 38 H8 1.4510 -5.5879 -0.8877 H 1 <0> 0.0544 39 H9 0.6189 -5.5020 -2.4588 H 1 <0> 0.0516 40 H10 2.3904 -5.3481 -2.3804 H 1 <0> 0.0509 41 H11 1.3545 -3.1321 -2.6974 H 1 <0> 0.0622 42 H12 2.1303 -3.2261 -1.0982 H 1 <0> 0.0627 43 H13 0.6395 -1.3029 -0.5064 H 1 <0> 0.0618 44 H14 -1.1250 -1.5294 -0.4471 H 1 <0> 0.0681 45 H15 0.5757 -1.4538 -2.9806 H 1 <0> 0.0759 46 H16 -1.1888 -1.6803 -2.9213 H 1 <0> 0.0734 47 H17 -2.4598 0.1030 -1.4497 H 1 <0> 0.0557 48 H18 -1.1197 0.3764 -0.3107 H 1 <0> 0.0565 49 H19 -1.7323 1.7209 -1.3034 H 1 <0> 0.0496 50 H20 -2.7623 -0.4574 -3.2009 H 1 <0> 0.0669 51 H21 -3.0867 0.7198 -4.5041 H 1 <0> 0.0576 52 H22 -2.3627 -2.0189 -4.8601 H 1 <0> 0.0569 53 H23 -2.3318 -0.7671 -6.1336 H 1 <0> 0.0663 54 H24 1.6202 0.6799 -3.5790 H 1 <0> 0.0661 55 H25 1.6521 1.6449 -5.0535 H 1 <0> 0.0541 56 H26 2.3242 -1.2716 -4.6629 H 1 <0> 0.0600 57 H27 3.2035 -0.0132 -5.5544 H 1 <0> 0.0604 58 H28 -1.4525 -2.3849 -7.3531 H 1 <0> 0.0691 59 H29 -0.8477 -0.8013 -7.9114 H 1 <0> 0.0729 60 H30 -0.1944 -3.0009 -9.3702 H 1 <0> 0.0990 61 H31 2.8901 -2.7615 -5.6838 H 1 <0> 0.0653 62 H32 4.2873 -2.4608 -6.7398 H 1 <0> 0.0695 63 H33 2.0375 -4.4685 -7.1652 H 1 <0> 0.0735 64 H34 3.7399 -4.8226 -6.8216 H 1 <0> 0.0630 65 H35 1.6818 -3.8786 -10.1512 H 1 <0> 0.0689 66 H36 2.8952 -2.5814 -10.2536 H 1 <0> 0.0816 67 H37 4.9628 -3.6871 -9.9805 H 1 <0> 0.3753 68 H38 2.8141 -0.0897 -8.8585 H 1 <0> 0.0468 69 H39 3.9890 -0.2465 -7.5307 H 1 <0> 0.0542 70 H40 4.0332 -1.3861 -8.8973 H 1 <0> 0.0664 71 H41 -0.5762 2.3369 -5.7923 H 1 <0> 0.0490 72 H42 0.1270 1.1463 -6.9131 H 1 <0> 0.0568 73 H43 -1.5628 0.9769 -6.3799 H 1 <0> 0.0573 74 H44 0.1913 -4.9060 0.3495 H 1 <0> 0.0695 75 H45 0.8095 -2.0526 1.2396 H 1 <0> 0.0572 76 H46 1.0256 -3.5177 2.2270 H 1 <0> 0.0497 77 H47 2.0127 -3.2757 0.7657 H 1 <0> 0.0556 78 H48 -2.1694 -4.0910 0.3817 H 1 <0> 0.0521 79 H49 -1.4286 -4.0615 2.0000 H 1 <0> 0.0512 80 H50 -1.6086 -2.5508 1.0759 H 1 <0> 0.0561 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC00002647 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1496 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0934 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1453 4 C4 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0671 5 C5 -0.0298 -0.1295 2.4784 C.ar 1 <0> -0.1049 6 C6 0.2178 1.0789 3.1024 C.ar 1 <0> -0.1218 7 C7 -0.4902 1.4288 4.2369 C.ar 1 <0> -0.1298 8 C8 -1.4462 0.5705 4.7472 C.ar 1 <0> -0.0286 9 C9 -1.6944 -0.6374 4.1226 C.ar 1 <0> -0.0786 10 C10 -0.9894 -0.9854 2.9856 C.ar 1 <0> -0.1225 11 C11 -2.2174 0.9516 5.9846 C.3 1 <0> -0.1346 12 H1 -1.8863 1.9302 6.3321 H 1 <0> 0.0687 13 C12 -1.9712 -0.0885 7.0794 C.3 1 <0> -0.1172 14 C13 -3.6888 1.0040 5.6632 C.2 1 <0> 0.5000 15 O1 -4.0754 0.7550 4.5340 O.co2 1 <0> -0.6861 16 O2 -4.4926 1.2953 6.5324 O.co2 1 <0> -0.6999 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0492 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0487 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0651 20 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0716 21 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0515 22 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0518 23 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.0520 24 H9 0.8346 -1.5958 1.1912 H 1 <0> 0.0646 25 H10 1.7350 -0.0630 1.2804 H 1 <0> 0.0641 26 H11 0.9647 1.7495 2.7037 H 1 <0> 0.1100 27 H12 -0.2962 2.3726 4.7248 H 1 <0> 0.1110 28 H13 -2.4411 -1.3081 4.5215 H 1 <0> 0.1153 29 H14 -1.1860 -1.9276 2.4956 H 1 <0> 0.1106 30 H15 -2.5290 0.1871 7.9744 H 1 <0> 0.0588 31 H16 -2.3023 -1.0671 6.7319 H 1 <0> 0.0469 32 H17 -0.9069 -0.1264 7.3118 H 1 <0> 0.0395 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 26 1 18 7 8 ar 19 7 27 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 28 1 24 10 29 1 25 11 12 1 26 11 13 1 27 11 14 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 2 32 14 16 1 @MOLECULE ZINC08398603 59 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1543 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1261 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1213 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1212 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1207 6 C6 0.0111 1.0724 2.5063 C.3 1 <0> -0.1206 7 C7 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1206 8 C8 0.0350 1.0590 5.0047 C.3 1 <0> -0.1206 9 C9 -0.6811 1.5524 6.2635 C.3 1 <0> -0.1206 10 C10 0.0589 1.0456 7.5030 C.3 1 <0> -0.1206 11 C11 -0.6573 1.5390 8.7618 C.3 1 <0> -0.1206 12 C12 0.0827 1.0321 10.0013 C.3 1 <0> -0.1206 13 C13 -0.6334 1.5256 11.2601 C.3 1 <0> -0.1206 14 C14 0.1066 1.0187 12.4997 C.3 1 <0> -0.1206 15 C15 -0.6096 1.5122 13.7585 C.3 1 <0> -0.1207 16 C16 0.1304 1.0053 14.9980 C.3 1 <0> -0.1212 17 C17 -0.5857 1.4987 16.2568 C.3 1 <0> -0.1213 18 C18 0.1543 0.9919 17.4963 C.3 1 <0> -0.1261 19 C19 -0.5619 1.4853 18.7551 C.3 1 <0> -0.1543 20 H1 -0.2664 1.2545 -4.6266 H 1 <0> 0.0534 21 H2 -1.7991 1.2288 -3.7221 H 1 <0> 0.0533 22 H3 -0.7913 2.6960 -3.7239 H 1 <0> 0.0533 23 H4 0.9860 1.4765 -2.4981 H 1 <0> 0.0602 24 H5 -0.0218 0.0093 -2.4963 H 1 <0> 0.0603 25 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0605 26 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0605 27 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0605 28 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0605 29 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0604 30 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0604 31 H12 0.0259 -0.0175 2.5003 H 1 <0> 0.0604 32 H13 1.0337 1.4497 2.4986 H 1 <0> 0.0604 33 H14 -0.7198 2.6557 3.7711 H 1 <0> 0.0603 34 H15 -1.7276 1.1885 3.7729 H 1 <0> 0.0603 35 H16 0.0498 -0.0309 4.9987 H 1 <0> 0.0603 36 H17 1.0576 1.4363 4.9969 H 1 <0> 0.0603 37 H18 -0.6959 2.6423 6.2695 H 1 <0> 0.0603 38 H19 -1.7037 1.1751 6.2712 H 1 <0> 0.0603 39 H20 0.0736 -0.0443 7.4970 H 1 <0> 0.0603 40 H21 1.0815 1.4228 7.4953 H 1 <0> 0.0603 41 H22 -0.6721 2.6289 8.7678 H 1 <0> 0.0603 42 H23 -1.6799 1.1617 8.7695 H 1 <0> 0.0603 43 H24 0.0975 -0.0577 9.9953 H 1 <0> 0.0603 44 H25 1.1053 1.4094 9.9936 H 1 <0> 0.0603 45 H26 -0.6482 2.6155 11.2661 H 1 <0> 0.0603 46 H27 -1.6560 1.1483 11.2679 H 1 <0> 0.0603 47 H28 0.1213 -0.0712 12.4937 H 1 <0> 0.0604 48 H29 1.1292 1.3960 12.4919 H 1 <0> 0.0604 49 H30 -0.6244 2.6020 13.7645 H 1 <0> 0.0604 50 H31 -1.6322 1.1349 13.7662 H 1 <0> 0.0604 51 H32 0.1452 -0.0846 14.9920 H 1 <0> 0.0605 52 H33 1.1530 1.3826 14.9903 H 1 <0> 0.0605 53 H34 -0.6005 2.5886 16.2628 H 1 <0> 0.0605 54 H35 -1.6083 1.1215 16.2645 H 1 <0> 0.0605 55 H36 0.1691 -0.0980 17.4903 H 1 <0> 0.0602 56 H37 1.1769 1.3692 17.4886 H 1 <0> 0.0602 57 H38 -0.5766 2.5752 18.7611 H 1 <0> 0.0533 58 H39 -1.5845 1.1080 18.7629 H 1 <0> 0.0533 59 H40 -0.0347 1.1242 19.6382 H 1 <0> 0.0534 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 35 1 25 8 36 1 26 9 10 1 27 9 37 1 28 9 38 1 29 10 11 1 30 10 39 1 31 10 40 1 32 11 12 1 33 11 41 1 34 11 42 1 35 12 13 1 36 12 43 1 37 12 44 1 38 13 14 1 39 13 45 1 40 13 46 1 41 14 15 1 42 14 47 1 43 14 48 1 44 15 16 1 45 15 49 1 46 15 50 1 47 16 17 1 48 16 51 1 49 16 52 1 50 17 18 1 51 17 53 1 52 17 54 1 53 18 19 1 54 18 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 19 59 1 @MOLECULE ZINC13509425 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1441 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4074 -0.5256 0.1829 C.3 1 <0> -0.0977 4 C4 -1.9733 0.0969 1.4736 C.3 1 <0> -0.1140 5 C5 -1.0810 -0.2282 2.6627 C.3 1 <0> -0.0432 6 H1 -1.0782 -1.3101 2.7958 H 1 <0> 0.0788 7 C6 -1.5931 0.3931 3.9301 C.ar 1 <0> -0.0786 8 C7 -2.9665 0.5118 4.0958 C.ar 1 <0> -0.1029 9 C8 -3.4900 1.0660 5.2445 C.ar 1 <0> -0.1471 10 C9 -2.6356 1.5075 6.2447 C.ar 1 <0> 0.1033 11 C10 -1.2666 1.3928 6.0776 C.ar 1 <0> -0.1480 12 C11 -0.7400 0.8406 4.9173 C.ar 1 <0> -0.0576 13 C12 0.7595 0.7756 4.7933 C.3 1 <0> -0.0825 14 C13 1.1841 -0.1541 3.6574 C.3 1 <0> -0.1134 15 C14 0.3656 0.2227 2.4221 C.3 1 <0> -0.0748 16 H2 0.3966 1.2998 2.2579 H 1 <0> 0.0887 17 C15 0.8620 -0.5119 1.1930 C.3 1 <0> -0.0782 18 H3 0.7512 -1.5883 1.3238 H 1 <0> 0.0848 19 C16 2.2729 -0.1511 0.7109 C.3 1 <0> -0.1112 20 C17 2.2205 -0.5241 -0.7959 C.3 1 <0> -0.1833 21 C18 0.7513 -0.4835 -1.2046 C.2 1 <0> 0.3798 22 O1 0.2870 -0.7771 -2.2801 O.2 1 <0> -0.4385 23 O2 -3.1409 2.0507 7.3833 O.3 1 <0> -0.5004 24 H4 1.0038 1.9031 -0.0041 H 1 <0> 0.0636 25 H5 -0.5517 1.8867 -0.8692 H 1 <0> 0.0594 26 H6 -0.5229 1.8774 0.9105 H 1 <0> 0.0807 27 H7 -2.0218 -0.2335 -0.6688 H 1 <0> 0.0727 28 H8 -1.3910 -1.6118 0.2726 H 1 <0> 0.0674 29 H9 -2.0328 1.1787 1.3544 H 1 <0> 0.0719 30 H10 -2.9724 -0.2993 1.6553 H 1 <0> 0.0695 31 H11 -3.6309 0.1671 3.3173 H 1 <0> 0.1279 32 H12 -4.5595 1.1563 5.3650 H 1 <0> 0.1277 33 H13 -0.6018 1.7357 6.8566 H 1 <0> 0.1263 34 H14 1.1450 1.7763 4.5982 H 1 <0> 0.0780 35 H15 1.1794 0.4091 5.7301 H 1 <0> 0.0756 36 H16 2.2463 -0.0219 3.4518 H 1 <0> 0.0737 37 H17 0.9894 -1.1893 3.9375 H 1 <0> 0.0677 38 H18 2.4651 0.9141 0.8393 H 1 <0> 0.0788 39 H19 3.0235 -0.7463 1.2309 H 1 <0> 0.0784 40 H20 2.7904 0.1988 -1.3795 H 1 <0> 0.0984 41 H21 2.6224 -1.5261 -0.9467 H 1 <0> 0.0978 42 H22 -3.3092 1.4071 8.0851 H 1 <0> 0.3905 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 33 1 27 12 13 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 22 2 45 23 42 1 @MOLECULE ZINC62238029 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1521 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1458 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2347 4 C4 0.0531 0.1104 -2.4933 C.3 1 <0> -0.1436 5 C5 0.6337 -1.9654 -1.3259 C.1 1 <0> 0.1734 6 N1 0.5684 -3.0983 -1.3792 N.1 1 <0> -0.4074 7 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5366 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0662 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0643 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0753 12 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0814 13 H6 0.1157 1.1974 -2.4422 H 1 <0> 0.0898 14 H7 0.5633 -0.2411 -3.3901 H 1 <0> 0.0721 15 H8 -0.9935 -0.1920 -2.5286 H 1 <0> 0.0805 16 H9 2.5754 -0.4509 -0.4506 H 1 <0> 0.3862 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 3 15 7 16 1 @MOLECULE ZINC26751316 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0950 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0653 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1057 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0745 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0995 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0620 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1695 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0682 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1664 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1649 11 H5 1.9499 1.2543 0.8802 H 1 <0> 0.0546 12 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7184 13 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1481 14 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1836 15 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2092 16 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1843 17 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7173 18 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.2384 19 O6 3.1173 3.8915 -2.5410 O.2 1 <0> -1.1134 20 O7 2.5707 5.9339 -1.1644 O.3 1 <0> -1.1265 21 O8 4.8911 4.8391 -0.9308 O.3 1 <0> -0.8844 22 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7236 23 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2076 24 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1258 25 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.0932 26 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8899 27 O13 -1.4407 3.5824 0.1175 O.3 1 <0> -0.5195 28 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7551 29 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1963 30 O15 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1017 31 O16 -2.6763 0.9287 3.7759 O.3 1 <0> -1.1051 32 O17 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8955 33 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5165 34 H6 0.8747 3.5063 -0.8775 H 1 <0> 0.0784 35 H7 5.3064 5.4009 -1.5993 H 1 <0> 0.3818 36 H8 1.3919 8.0951 2.8613 H 1 <0> 0.3918 37 H9 -2.3589 3.2850 0.0586 H 1 <0> 0.3504 38 H10 -4.5514 -0.9014 2.7308 H 1 <0> 0.4017 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3431 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 33 1 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 22 1 14 9 10 1 15 9 17 1 16 9 34 1 17 10 11 1 18 10 12 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 17 18 1 24 18 19 2 25 18 20 1 26 18 21 1 27 21 35 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 26 36 1 33 27 37 1 34 28 29 1 35 29 30 2 36 29 31 1 37 29 32 1 38 32 38 1 39 33 39 1 @MOLECULE ZINC25757731 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0978 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0613 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1115 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0703 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0972 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0791 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1780 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0633 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1634 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1629 11 H5 1.9499 1.2543 0.8802 H 1 <0> 0.0589 12 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7127 13 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1471 14 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1953 15 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2044 16 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1788 17 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7077 18 P2 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1864 19 O6 1.9816 5.8195 -1.5746 O.2 1 <0> -1.1098 20 O7 2.5350 3.7873 -2.9635 O.3 1 <0> -1.0867 21 O8 0.2979 5.0061 -3.3468 O.3 1 <0> -0.8989 22 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7258 23 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2109 24 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1105 25 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.1090 26 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8915 27 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5386 28 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7564 29 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1921 30 O15 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1037 31 O16 -2.6763 0.9287 3.7759 O.3 1 <0> -1.0974 32 O17 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8967 33 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5066 34 H6 2.4245 3.5225 -0.0022 H 1 <0> 0.0746 35 H7 0.6432 5.5780 -4.0459 H 1 <0> 0.3892 36 H8 1.3919 8.0951 2.8613 H 1 <0> 0.3923 37 H9 -2.3354 3.2717 2.5242 H 1 <0> 0.3566 38 H10 -4.5514 -0.9014 2.7308 H 1 <0> 0.4007 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3369 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 33 1 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 22 1 14 9 10 1 15 9 17 1 16 9 34 1 17 10 11 1 18 10 12 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 17 18 1 24 18 19 2 25 18 20 1 26 18 21 1 27 21 35 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 26 36 1 33 27 37 1 34 28 29 1 35 29 30 2 36 29 31 1 37 29 32 1 38 32 38 1 39 33 39 1 @MOLECULE ZINC26752517 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0947 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0754 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1811 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0592 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1930 6 H3 -0.4990 1.4239 3.4031 H 1 <0> 0.0598 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0699 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0630 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1484 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0556 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1311 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0465 13 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7302 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1534 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1957 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.2007 17 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.1861 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7016 19 P2 3.5440 -1.1787 1.2112 P.3 1 <0> 2.2003 20 O6 4.4138 -0.7400 0.0120 O.2 1 <0> -1.0956 21 O7 4.3205 -0.9395 2.5253 O.3 1 <0> -1.1234 22 O8 3.1905 -2.7434 1.0739 O.3 1 <0> -0.8922 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.5264 24 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7008 25 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.2108 26 O11 -0.0243 -0.8278 5.0307 O.2 1 <0> -1.1181 27 O12 -2.1513 -1.0337 3.6894 O.3 1 <0> -1.1126 28 O13 -0.3015 -2.8035 3.4006 O.3 1 <0> -0.8906 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7252 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2190 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1268 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1059 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8879 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5457 35 H7 3.9653 -3.3216 1.0567 H 1 <0> 0.3895 36 H8 3.0559 1.4261 3.7121 H 1 <0> 0.3628 37 H9 -0.6648 -3.4010 4.0685 H 1 <0> 0.3900 38 H10 -5.5107 1.6724 1.4519 H 1 <0> 0.3909 39 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3710 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 22 35 1 28 23 36 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 28 37 1 34 29 30 1 35 30 31 2 36 30 32 1 37 30 33 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC18118907 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3908 0.0097 C.ar 1 <0> -0.2095 2 C2 -1.2488 2.0433 0.0300 C.ar 1 <0> 0.4913 3 N1 -2.3597 1.3096 0.0413 N.ar 1 <0> -0.6254 4 C3 -2.3010 -0.0128 0.0335 C.ar 1 <0> 0.5961 5 O1 -3.4566 -0.7207 0.0450 O.3 1 <0> -0.6785 6 N2 -1.1509 -0.6654 0.0143 N.ar 1 <0> -0.6169 7 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.4019 8 N3 1.3309 -0.3872 -0.0127 N.am 1 <0> -0.6291 9 C5 2.0981 0.7196 -0.0141 C.2 1 <0> 0.6853 10 O2 3.3149 0.7299 -0.0257 O.2 1 <0> -0.5876 11 N4 1.3118 1.8140 -0.0007 N.am 1 <0> -0.6224 12 H1 1.6167 2.7348 0.0016 H 1 <0> 0.4200 13 N5 -1.3157 3.4288 0.0387 N.pl3 1 <0> -0.8526 14 H2 -0.5001 3.9538 0.0307 H 1 <0> 0.3966 15 H3 -2.1780 3.8727 0.0529 H 1 <0> 0.4017 16 H4 1.6562 -1.3010 -0.0205 H 1 <0> 0.4291 @BOND 1 1 7 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 1 11 8 9 am 12 8 16 1 13 9 10 2 14 9 11 am 15 11 12 1 16 13 14 1 17 13 15 1 @MOLECULE ZINC12358642 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0218 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3717 3 C2 0.6213 -0.6139 1.0340 C.2 1 <0> 0.3480 4 N1 1.1618 0.0911 1.9699 N.2 1 <0> -0.7404 5 C3 0.6818 -2.1185 1.0936 C.3 1 <0> -0.0525 6 C4 1.4333 -2.5491 2.3549 C.3 1 <0> -0.1003 7 C5 1.4947 -4.0767 2.4154 C.3 1 <0> -0.1237 8 C6 2.2463 -4.5073 3.6767 C.3 1 <0> -0.1152 9 C7 2.3077 -6.0349 3.7372 C.3 1 <0> -0.1255 10 C8 3.0592 -6.4655 4.9985 C.3 1 <0> -0.1092 11 C9 3.1197 -7.9701 5.0581 C.2 1 <0> 0.3526 12 N2 2.5792 -8.6751 4.1222 N.2 1 <0> -0.7639 13 O2 3.7389 -8.5799 6.0901 O.3 1 <0> -0.3202 14 C10 3.7583 -10.0088 6.0822 C.3 1 <0> 0.0424 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0561 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1081 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0561 18 H4 1.1228 1.0596 1.9315 H 1 <0> 0.3380 19 H5 -0.3304 -2.5222 1.1182 H 1 <0> 0.0947 20 H6 1.2024 -2.4964 0.2137 H 1 <0> 0.0948 21 H7 2.4455 -2.1455 2.3303 H 1 <0> 0.0728 22 H8 0.9128 -2.1713 3.2348 H 1 <0> 0.0728 23 H9 0.4825 -4.4803 2.4400 H 1 <0> 0.0641 24 H10 2.0153 -4.4546 1.5355 H 1 <0> 0.0641 25 H11 3.2585 -4.1037 3.6521 H 1 <0> 0.0679 26 H12 1.7257 -4.1294 4.5566 H 1 <0> 0.0679 27 H13 1.2955 -6.4385 3.7618 H 1 <0> 0.0692 28 H14 2.8282 -6.4127 2.8573 H 1 <0> 0.0692 29 H15 4.0714 -6.0618 4.9739 H 1 <0> 0.0970 30 H16 2.5386 -6.0876 5.8784 H 1 <0> 0.0970 31 H17 2.1340 -8.2367 3.3803 H 1 <0> 0.3577 32 H18 2.7357 -10.3861 6.0900 H 1 <0> 0.0583 33 H19 4.2685 -10.3603 5.1854 H 1 <0> 0.0583 34 H20 4.2855 -10.3699 6.9653 H 1 <0> 0.0937 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 4 2 7 3 5 1 8 4 18 1 9 5 6 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 21 1 14 6 22 1 15 7 8 1 16 7 23 1 17 7 24 1 18 8 9 1 19 8 25 1 20 8 26 1 21 9 10 1 22 9 27 1 23 9 28 1 24 10 11 1 25 10 29 1 26 10 30 1 27 11 12 2 28 11 13 1 29 12 31 1 30 13 14 1 31 14 32 1 32 14 33 1 33 14 34 1 @MOLECULE ZINC34933704 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3935 0.0097 C.ar 1 <0> -0.0604 2 C2 1.1675 2.0963 0.0022 C.ar 1 <0> -0.1495 3 C3 2.3803 1.4179 -0.0131 C.ar 1 <0> 0.1349 4 C4 2.4038 0.0284 -0.0207 C.ar 1 <0> -0.1476 5 C5 1.2241 -0.6823 -0.0138 C.ar 1 <0> -0.0617 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0842 7 C7 -1.2639 -0.7610 0.0105 C.2 1 <0> 0.2085 8 C8 -1.2134 -2.1203 0.0083 C.2 1 <0> -0.3122 9 C9 -2.4175 -2.8634 0.0169 C.2 1 <0> 0.4252 10 O1 -2.4095 -4.0838 0.0156 O.2 1 <0> -0.4574 11 C10 -3.6809 -2.1065 0.0280 C.ar 1 <0> -0.2724 12 C11 -3.6211 -0.7020 0.0294 C.ar 1 <0> 0.1898 13 O2 -2.4220 -0.0820 0.0257 O.3 1 <0> -0.2180 14 C12 -4.7979 0.0299 0.0398 C.ar 1 <0> -0.1965 15 C13 -6.0212 -0.6229 0.0492 C.ar 1 <0> 0.2494 16 C14 -6.0832 -2.0119 0.0479 C.ar 1 <0> -0.1742 17 C15 -4.9196 -2.7592 0.0375 C.ar 1 <0> 0.2280 18 O3 -4.9780 -4.1151 0.0360 O.3 1 <0> -0.4736 19 C16 -7.4215 -2.7046 0.0582 C.3 1 <0> 0.1542 20 H1 -7.2858 -3.7535 0.3216 H 1 <0> 0.0841 21 C17 -8.0585 -2.6051 -1.3303 C.3 1 <0> 0.1074 22 H2 -7.4306 -3.1206 -2.0570 H 1 <0> 0.0714 23 C18 -9.4436 -3.2584 -1.2960 C.3 1 <0> 0.0370 24 H3 -9.3411 -4.3184 -1.0634 H 1 <0> 0.0726 25 C19 -10.2910 -2.5766 -0.2175 C.3 1 <0> 0.0558 26 H4 -11.2596 -3.0717 -0.1482 H 1 <0> 0.0642 27 C20 -9.5677 -2.6772 1.1281 C.3 1 <0> 0.1009 28 H5 -9.4603 -3.7258 1.4056 H 1 <0> 0.0746 29 O4 -8.2747 -2.0786 1.0185 O.3 1 <0> -0.3222 30 C21 -10.3794 -1.9464 2.1995 C.3 1 <0> 0.0910 31 O5 -9.7656 -2.1384 3.4756 O.3 1 <0> -0.5682 32 O6 -10.4807 -1.2017 -0.5575 O.3 1 <0> -0.5249 33 O7 -10.0751 -3.1073 -2.5690 O.3 1 <0> -0.5586 34 O8 -8.1865 -1.2306 -1.6997 O.3 1 <0> -0.5412 35 O9 -7.1694 0.1012 0.0603 O.3 1 <0> -0.4605 36 O10 3.5455 2.1145 -0.0209 O.3 1 <0> -0.4968 37 H6 -0.9589 1.9215 0.0260 H 1 <0> 0.1407 38 H7 1.1538 3.1762 0.0077 H 1 <0> 0.1391 39 H8 3.3485 -0.4949 -0.0326 H 1 <0> 0.1409 40 H9 1.2432 -1.7622 -0.0204 H 1 <0> 0.1412 41 H10 -0.2607 -2.6289 -0.0002 H 1 <0> 0.1626 42 H11 -4.7621 1.1093 0.0410 H 1 <0> 0.1526 43 H12 -4.9874 -4.5093 0.9190 H 1 <0> 0.4026 44 H13 -10.4111 -0.8817 1.9682 H 1 <0> 0.0687 45 H14 -11.3941 -2.3440 2.2209 H 1 <0> 0.0566 46 H15 -10.2279 -1.7018 4.2041 H 1 <0> 0.3822 47 H16 -10.9303 -1.0639 -1.4024 H 1 <0> 0.3741 48 H17 -10.9579 -3.4987 -2.6191 H 1 <0> 0.3855 49 H18 -8.5837 -1.0927 -2.5705 H 1 <0> 0.3817 50 H19 -7.5097 0.3125 -0.8198 H 1 <0> 0.4045 51 H20 3.8917 2.3119 0.8602 H 1 <0> 0.3981 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC03202703 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2733 0.4018 -0.2279 C.ar 1 <0> -0.0145 2 C2 0.6637 1.1549 0.4630 C.ar 1 <0> -0.1438 3 C3 1.9803 0.7353 0.4863 C.ar 1 <0> 0.1065 4 N1 2.3484 -0.3660 -0.1387 N.ar 1 <0> -0.3106 5 C4 1.4848 -1.1067 -0.8054 C.ar 1 <0> 0.1854 6 C5 0.1512 -0.7501 -0.8723 C.ar 1 <0> -0.1464 7 C6 3.7538 -0.7772 -0.0916 C.3 1 <0> 0.0836 8 C7 4.1942 -0.8970 1.3447 C.2 1 <0> -0.2528 9 C8 3.9120 -2.0444 1.9440 C.2 1 <0> 0.1628 10 N2 4.3189 -2.2814 3.2684 N.am 1 <0> -0.5636 11 C9 4.7646 -1.2703 4.2621 C.3 1 <0> 0.1168 12 H1 3.9699 -0.7707 4.8160 H 1 <0> 0.1458 13 C10 5.4306 -2.4205 4.9865 C.3 1 <0> 0.1318 14 H2 5.1816 -2.4822 6.0458 H 1 <0> 0.1550 15 C11 4.5683 -3.2799 4.1028 C.2 1 <0> 0.5273 16 O1 4.2301 -4.4441 4.1401 O.2 1 <0> -0.4188 17 N3 6.8669 -2.5401 4.7239 N.am 1 <0> -0.7014 18 C12 7.6690 -3.1408 5.6252 C.2 1 <0> 0.5205 19 O2 7.2017 -3.5823 6.6536 O.2 1 <0> -0.5093 20 C13 9.1465 -3.2638 5.3551 C.3 1 <0> -0.0517 21 C14 9.8111 -3.9690 6.5092 C.2 1 <0> -0.1348 22 C15 10.0290 -5.2949 6.6882 C.2 1 <0> -0.1407 23 C16 10.6662 -5.7201 7.8387 C.2 1 <0> -0.1558 24 C17 11.0543 -4.7988 8.7540 C.2 1 <0> -0.1710 25 S1 10.5228 -3.2744 7.9918 S.3 1 <0> 0.0465 26 S2 5.8820 -0.1368 3.3682 S.3 1 <0> -0.1964 27 C18 4.9000 0.2912 1.9137 C.3 1 <0> -0.0390 28 C19 3.1641 -3.0818 1.2154 C.2 1 <0> 0.5180 29 O3 2.8261 -2.8912 0.0551 O.co2 1 <0> -0.6796 30 O4 2.8804 -4.1348 1.7700 O.co2 1 <0> -0.6043 31 H3 -1.3099 0.7030 -0.2596 H 1 <0> 0.1646 32 H4 0.3686 2.0581 0.9762 H 1 <0> 0.1721 33 H5 2.7163 1.3162 1.0222 H 1 <0> 0.1874 34 H6 1.8236 -2.0021 -1.3053 H 1 <0> 0.2237 35 H7 -0.5514 -1.3610 -1.4196 H 1 <0> 0.1755 36 H8 3.8672 -1.7410 -0.5879 H 1 <0> 0.1909 37 H9 4.3674 -0.0327 -0.5989 H 1 <0> 0.1034 38 H10 7.2406 -2.1870 3.9014 H 1 <0> 0.4147 39 H11 9.3022 -3.8366 4.4409 H 1 <0> 0.1208 40 H12 9.5786 -2.2699 5.2391 H 1 <0> 0.1150 41 H13 9.7091 -6.0083 5.9431 H 1 <0> 0.1321 42 H14 10.8517 -6.7709 8.0061 H 1 <0> 0.1343 43 H15 11.5581 -4.9479 9.6976 H 1 <0> 0.1859 44 H16 5.5531 0.7153 1.1511 H 1 <0> 0.1252 45 H17 4.1611 1.0388 2.2024 H 1 <0> 0.0888 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 34 1 12 6 35 1 13 7 8 1 14 7 36 1 15 7 37 1 16 8 27 1 17 8 9 2 18 9 10 1 19 9 28 1 20 10 15 am 21 10 11 1 22 11 12 1 23 11 13 1 24 11 26 1 25 13 14 1 26 13 15 1 27 13 17 1 28 15 16 2 29 17 18 am 30 17 38 1 31 18 19 2 32 18 20 1 33 20 21 1 34 20 39 1 35 20 40 1 36 21 25 1 37 21 22 2 38 22 23 1 39 22 41 1 40 23 24 2 41 23 42 1 42 24 25 1 43 24 43 1 44 26 27 1 45 27 44 1 46 27 45 1 47 28 29 2 48 28 30 1 @MOLECULE ZINC34926229 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0785 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.0171 3 C3 -2.1115 1.7950 -1.1564 C.ar 1 <0> 0.2560 4 C4 -2.7717 2.2565 -2.2909 C.ar 1 <0> -0.3098 5 C5 -2.0282 2.4885 -3.4366 C.ar 1 <0> -0.0806 6 C6 -0.6656 2.2557 -3.4156 C.ar 1 <0> -0.0110 7 N1 -0.0697 1.8229 -2.3220 N.ar 1 <0> -0.4365 8 C7 -2.6970 2.9882 -4.6912 C.3 1 <0> 0.1236 9 O1 -1.7196 3.1457 -5.7217 O.3 1 <0> -0.5598 10 C8 -4.2592 2.4977 -2.2739 C.3 1 <0> 0.0773 11 N2 -4.5260 3.8825 -1.8628 N.4 1 <0> -0.6335 12 O2 -2.7992 1.5528 -0.0094 O.3 1 <0> -0.6975 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0597 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0578 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0717 16 H4 -0.0808 2.4344 -4.3058 H 1 <0> 0.1454 17 H5 -3.4507 2.2692 -5.0122 H 1 <0> 0.0560 18 H6 -3.1725 3.9485 -4.4917 H 1 <0> 0.0393 19 H7 -2.0800 3.4653 -6.5601 H 1 <0> 0.3816 20 H8 -4.6659 2.3299 -3.2712 H 1 <0> 0.1118 21 H9 -4.7304 1.8123 -1.5694 H 1 <0> 0.1333 22 H10 -5.5220 4.0440 -1.8515 H 1 <0> 0.4203 23 H11 -4.1496 4.0378 -0.9397 H 1 <0> 0.4365 24 H12 -4.0899 4.5169 -2.5150 H 1 <0> 0.4197 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 ar 6 2 7 ar 7 3 12 1 8 3 4 ar 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE ZINC01482078 12 11 0 0 0 SMALL USER_CHARGES 2-(formyl-hydroxy-amino)acetic acid @ATOM 1 C1 2.4713 0.7114 -0.0177 C.3 1 <0> 0.0515 2 C2 3.1068 0.7148 1.3487 C.2 1 <0> 0.4409 3 O1 2.6110 1.3570 2.2440 O.co2 1 <0> -0.6192 4 N1 1.2746 1.5563 -0.0018 N.am 1 <0> -0.4576 5 C3 1.3972 2.8985 0.0043 C.2 1 <0> 0.5211 6 O2 0.4065 3.5979 0.0175 O.2 1 <0> -0.5621 7 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.3356 8 H1 2.1930 -0.3076 -0.2865 H 1 <0> 0.0938 9 H2 3.1802 1.0994 -0.7491 H 1 <0> 0.0960 10 H3 2.3778 3.3511 -0.0026 H 1 <0> 0.1526 11 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.3784 12 O4 4.2237 0.0043 1.5712 O.co2 1 <0> -0.7598 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 12 1 7 4 5 am 8 4 7 1 9 5 6 2 10 5 10 1 11 7 11 1 @MOLECULE ZINC04213126 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1338 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0589 3 C3 -1.4064 -0.5323 0.1772 C.3 1 <0> -0.1027 4 C4 -1.9756 0.0797 1.4714 C.3 1 <0> -0.1138 5 C5 -1.0851 -0.2532 2.6598 C.3 1 <0> -0.0418 6 H1 -1.0806 -1.3360 2.7843 H 1 <0> 0.0772 7 C6 -1.6005 0.3571 3.9311 C.ar 1 <0> -0.0780 8 C7 -2.9742 0.4710 4.0964 C.ar 1 <0> -0.1027 9 C8 -3.5002 1.0150 5.2487 C.ar 1 <0> -0.1472 10 C9 -2.6480 1.4512 6.2530 C.ar 1 <0> 0.1028 11 C10 -1.2787 1.3413 6.0863 C.ar 1 <0> -0.1480 12 C11 -0.7495 0.7994 4.9225 C.ar 1 <0> -0.0577 13 C12 0.7502 0.7384 4.8002 C.3 1 <0> -0.0824 14 C13 1.1786 -0.1826 3.6588 C.3 1 <0> -0.1135 15 C14 0.3612 0.2021 2.4252 C.3 1 <0> -0.0736 16 H2 0.3879 1.2814 2.2748 H 1 <0> 0.0875 17 C15 0.8604 -0.5199 1.1907 C.3 1 <0> -0.0816 18 H3 0.7388 -1.5961 1.3133 H 1 <0> 0.0792 19 C16 2.2767 -0.1707 0.7204 C.3 1 <0> -0.1457 20 C17 2.2489 -0.5546 -0.7844 C.3 1 <0> 0.0667 21 H4 2.6412 -1.5624 -0.9207 H 1 <0> 0.0591 22 C18 0.7638 -0.4984 -1.2221 C.3 1 <0> 0.1217 23 H5 0.4163 -1.4913 -1.5078 H 1 <0> 0.0634 24 O1 0.6019 0.4156 -2.3086 O.3 1 <0> -0.5429 25 O2 3.0207 0.3785 -1.5430 O.3 1 <0> -0.5537 26 O3 -3.1559 1.9844 7.3952 O.3 1 <0> -0.5003 27 H6 1.0033 1.9032 -0.0243 H 1 <0> 0.0575 28 H7 -0.5690 1.8865 -0.8586 H 1 <0> 0.0617 29 H8 -0.5052 1.8775 0.9202 H 1 <0> 0.0586 30 H9 -2.0207 -0.2365 -0.6732 H 1 <0> 0.0702 31 H10 -1.3862 -1.6190 0.2597 H 1 <0> 0.0640 32 H11 -2.0364 1.1623 1.3603 H 1 <0> 0.0717 33 H12 -2.9745 -0.3191 1.6483 H 1 <0> 0.0668 34 H13 -3.6371 0.1306 3.3147 H 1 <0> 0.1280 35 H14 -4.5700 1.1016 5.3689 H 1 <0> 0.1277 36 H15 -0.6155 1.6807 6.8683 H 1 <0> 0.1260 37 H16 1.1337 1.7413 4.6125 H 1 <0> 0.0775 38 H17 1.1695 0.3666 5.7351 H 1 <0> 0.0751 39 H18 2.2408 -0.0469 3.4557 H 1 <0> 0.0711 40 H19 0.9854 -1.2202 3.9313 H 1 <0> 0.0667 41 H20 2.4720 0.8946 0.8429 H 1 <0> 0.0828 42 H21 3.0180 -0.7638 1.2560 H 1 <0> 0.0693 43 H22 1.0650 0.1529 -3.1159 H 1 <0> 0.3778 44 H23 3.9556 0.4070 -1.2977 H 1 <0> 0.3781 45 H24 -3.3231 1.3350 8.0920 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 22 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 26 1 25 11 12 ar 26 11 36 1 27 12 13 1 28 13 14 1 29 13 37 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 41 1 40 19 42 1 41 20 21 1 42 20 22 1 43 20 25 1 44 22 23 1 45 22 24 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE ZINC05380435 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0402 0.0703 -0.2850 C.3 1 <0> -0.1624 2 C2 0.6903 0.0043 1.2030 C.3 1 <0> -0.0819 3 H1 -0.3698 -0.2225 1.3172 H 1 <0> 0.0710 4 C3 0.9971 1.3519 1.8594 C.3 1 <0> -0.1149 5 C4 0.1283 2.4387 1.2230 C.3 1 <0> -0.1229 6 C5 0.4351 3.7862 1.8794 C.3 1 <0> -0.1152 7 C6 -0.4337 4.8730 1.2431 C.3 1 <0> -0.0982 8 C7 -0.2186 6.1955 1.9818 C.3 1 <0> -0.1491 9 C8 -0.0449 5.0410 -0.2271 C.3 1 <0> -0.1493 10 C9 1.5214 -1.0909 1.8743 C.3 1 <0> -0.0714 11 H2 1.3803 -1.0638 2.9548 H 1 <0> 0.0715 12 C10 3.0223 -0.9203 1.5224 C.3 1 <0> -0.1252 13 C11 3.4192 -2.1684 0.6843 C.3 1 <0> -0.1164 14 C12 2.0804 -2.6205 0.0966 C.3 1 <0> -0.0691 15 H3 1.7753 -1.9640 -0.7183 H 1 <0> 0.0960 16 C13 1.1376 -2.4564 1.3256 C.3 1 <0> -0.0494 17 C14 -0.2806 -2.6648 0.8480 C.3 1 <0> -0.1049 18 C15 -0.4248 -4.1445 0.4545 C.3 1 <0> -0.1226 19 C16 0.5615 -4.5376 -0.6436 C.3 1 <0> -0.0836 20 C17 1.9766 -4.0591 -0.3145 C.2 1 <0> -0.0870 21 C18 3.0380 -4.8633 -0.3729 C.2 1 <0> -0.1537 22 C19 4.3852 -4.2936 -0.4502 C.2 1 <0> -0.1155 23 C20 5.4639 -5.1001 -0.3748 C.2 1 <0> -0.0999 24 C21 6.8742 -4.5492 -0.4444 C.3 1 <0> -0.1089 25 C22 7.6981 -5.1887 0.6779 C.3 1 <0> 0.1091 26 H4 7.2740 -4.9101 1.6426 H 1 <0> 0.0562 27 C23 7.6767 -6.7108 0.5336 C.3 1 <0> -0.1107 28 C24 6.2568 -7.2349 0.7713 C.3 1 <0> -0.0807 29 C25 5.3278 -6.5629 -0.2142 C.2 1 <0> -0.0857 30 C26 4.4288 -7.2612 -0.9076 C.2 1 <0> -0.1884 31 O1 9.0474 -4.7244 0.6002 O.3 1 <0> -0.5676 32 C27 1.4718 -3.5299 2.3634 C.3 1 <0> -0.1489 33 H5 0.6477 -0.8123 -0.7900 H 1 <0> 0.0613 34 H6 0.5989 0.9657 -0.7226 H 1 <0> 0.0547 35 H7 2.1233 0.1045 -0.4023 H 1 <0> 0.0614 36 H8 0.7824 1.2935 2.9264 H 1 <0> 0.0588 37 H9 2.0493 1.5960 1.7132 H 1 <0> 0.0613 38 H10 0.3429 2.4970 0.1560 H 1 <0> 0.0675 39 H11 -0.9239 2.1946 1.3692 H 1 <0> 0.0586 40 H12 0.2205 3.7279 2.9465 H 1 <0> 0.0595 41 H13 1.4873 4.0303 1.7333 H 1 <0> 0.0602 42 H14 -1.4829 4.5855 1.3108 H 1 <0> 0.0676 43 H15 0.8306 6.4831 1.9140 H 1 <0> 0.0535 44 H16 -0.8376 6.9698 1.5285 H 1 <0> 0.0535 45 H17 -0.4956 6.0758 3.0292 H 1 <0> 0.0533 46 H18 -0.1981 4.0989 -0.7534 H 1 <0> 0.0560 47 H19 -0.6638 5.8153 -0.6805 H 1 <0> 0.0521 48 H20 1.0043 5.3286 -0.2949 H 1 <0> 0.0531 49 H21 3.1685 -0.0135 0.9356 H 1 <0> 0.0721 50 H22 3.6180 -0.8768 2.4342 H 1 <0> 0.0598 51 H23 4.1164 -1.8960 -0.1080 H 1 <0> 0.0670 52 H24 3.8422 -2.9439 1.3229 H 1 <0> 0.0762 53 H25 -0.9798 -2.4252 1.6491 H 1 <0> 0.0636 54 H26 -0.4765 -2.0312 -0.0170 H 1 <0> 0.0687 55 H27 -0.2445 -4.7648 1.3325 H 1 <0> 0.0685 56 H28 -1.4402 -4.3204 0.0995 H 1 <0> 0.0614 57 H29 0.5642 -5.6222 -0.7522 H 1 <0> 0.0667 58 H30 0.2505 -4.0841 -1.5846 H 1 <0> 0.0738 59 H31 2.9046 -5.9350 -0.3632 H 1 <0> 0.1256 60 H32 4.5148 -3.2279 -0.5675 H 1 <0> 0.1365 61 H33 7.3167 -4.7938 -1.4100 H 1 <0> 0.0813 62 H34 6.8526 -3.4673 -0.3134 H 1 <0> 0.0709 63 H35 8.0003 -6.9842 -0.4707 H 1 <0> 0.0710 64 H36 8.3534 -7.1536 1.2644 H 1 <0> 0.0736 65 H37 6.2341 -8.3145 0.6229 H 1 <0> 0.0774 66 H38 5.9429 -6.9968 1.7876 H 1 <0> 0.0755 67 H39 3.7774 -6.7587 -1.6073 H 1 <0> 0.1076 68 H40 4.3517 -8.3296 -0.7696 H 1 <0> 0.1019 69 H41 9.1392 -3.7659 0.6888 H 1 <0> 0.3786 70 H42 0.8845 -3.3586 3.2655 H 1 <0> 0.0497 71 H43 1.2358 -4.5136 1.9575 H 1 <0> 0.0654 72 H44 2.5333 -3.4822 2.6064 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 20 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 57 1 48 19 58 1 49 20 21 2 50 21 22 1 51 21 59 1 52 22 23 2 53 22 60 1 54 23 29 1 55 23 24 1 56 24 25 1 57 24 61 1 58 24 62 1 59 25 26 1 60 25 27 1 61 25 31 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 29 1 66 28 65 1 67 28 66 1 68 29 30 2 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC00331883 15 15 0 0 0 SMALL USER_CHARGES 3-methyl-1-oxido-pyridin-1-ium @ATOM 1 C1 1.3023 -2.1532 -0.0214 C.3 1 <0> -0.1150 2 C2 1.2302 -0.6480 -0.0132 C.ar 1 <0> -0.0853 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0829 4 C4 -0.0167 1.3821 0.0096 C.ar 1 <0> -0.1156 5 C5 1.1807 2.0722 0.0019 C.ar 1 <0> 0.0646 6 N1 2.3315 1.4265 -0.0121 N.ar 1 <0> -0.1144 7 O1 3.5382 2.1675 -0.0197 O.3 1 <0> -0.5500 8 C6 2.3868 0.1077 -0.0202 C.ar 1 <0> 0.0686 9 H1 1.3097 -2.5109 -1.0510 H 1 <0> 0.0861 10 H2 2.2136 -2.4761 0.4819 H 1 <0> 0.0800 11 H3 0.4358 -2.5613 0.4988 H 1 <0> 0.0818 12 H4 -0.9182 -0.5693 0.0074 H 1 <0> 0.1540 13 H5 -0.9554 1.9161 0.0170 H 1 <0> 0.1652 14 H6 1.1745 3.1522 0.0074 H 1 <0> 0.1821 15 H7 3.3471 -0.3863 -0.0320 H 1 <0> 0.1809 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 8 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 1 14 6 8 ar 15 8 15 1 @MOLECULE ZINC00157134 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1473 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4582 3 O1 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.5125 4 O2 -1.1511 -0.6910 0.0093 O.3 1 <0> -0.3485 5 C3 -1.0570 -2.1168 0.0008 C.3 1 <0> 0.1071 6 C4 -2.4416 -2.7117 0.0108 C.ar 1 <0> -0.1000 7 C5 -3.0674 -2.9858 1.2125 C.ar 1 <0> -0.0957 8 C6 -4.3374 -3.5315 1.2217 C.ar 1 <0> -0.1224 9 C7 -4.9818 -3.8027 0.0292 C.ar 1 <0> -0.1085 10 C8 -4.3564 -3.5278 -1.1725 C.ar 1 <0> -0.1224 11 C9 -3.0880 -2.9782 -1.1817 C.ar 1 <0> -0.0957 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1026 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.1011 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1011 15 H4 -0.5289 -2.4407 -0.8960 H 1 <0> 0.0777 16 H5 -0.5119 -2.4503 0.8838 H 1 <0> 0.0778 17 H6 -2.5640 -2.7738 2.1442 H 1 <0> 0.1244 18 H7 -4.8261 -3.7462 2.1606 H 1 <0> 0.1265 19 H8 -5.9738 -4.2297 0.0364 H 1 <0> 0.1255 20 H9 -4.8597 -3.7401 -2.1042 H 1 <0> 0.1265 21 H10 -2.6008 -2.7599 -2.1205 H 1 <0> 0.1244 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 15 1 10 5 16 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 21 1 @MOLECULE ZINC38140518 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3021 -0.1586 -0.6448 C.3 1 <0> -0.1625 2 C2 1.1777 -0.0167 0.8736 C.3 1 <0> -0.0821 3 H1 0.1340 -0.1338 1.1651 H 1 <0> 0.0712 4 C3 1.6740 1.3666 1.2989 C.3 1 <0> -0.1148 5 C4 0.7850 2.4424 0.6717 C.3 1 <0> -0.1227 6 C5 1.2813 3.8258 1.0970 C.3 1 <0> -0.1151 7 C6 0.3923 4.9016 0.4699 C.3 1 <0> -0.0982 8 C7 0.8101 6.2772 0.9933 C.3 1 <0> -0.1491 9 C8 0.5460 4.8667 -1.0520 C.3 1 <0> -0.1493 10 C9 2.0221 -1.0939 1.5573 C.3 1 <0> -0.0714 11 H2 2.0597 -0.9188 2.6325 H 1 <0> 0.0717 12 C10 3.4551 -1.1125 0.9640 C.3 1 <0> -0.1257 13 C11 3.6172 -2.4875 0.2564 C.3 1 <0> -0.1171 14 C12 2.1711 -2.8795 -0.0555 C.3 1 <0> -0.0694 15 H3 1.7884 -2.3038 -0.8982 H 1 <0> 0.0974 16 C13 1.4539 -2.4743 1.2664 C.3 1 <0> -0.0499 17 C14 -0.0342 -2.6044 1.0404 C.3 1 <0> -0.1048 18 C15 -0.3501 -4.1011 0.8812 C.3 1 <0> -0.1219 19 C16 0.4139 -4.7204 -0.2875 C.3 1 <0> -0.0840 20 C17 1.8953 -4.3417 -0.2438 C.2 1 <0> -0.0837 21 C18 2.8703 -5.2445 -0.3491 C.2 1 <0> -0.1463 22 C19 4.2313 -4.8172 -0.6814 C.2 1 <0> -0.1186 23 C20 5.2412 -5.7114 -0.6678 C.2 1 <0> -0.0980 24 C21 5.0080 -7.1681 -0.3204 C.3 1 <0> -0.1136 25 C22 5.7302 -8.0335 -1.3581 C.3 1 <0> 0.1080 26 H4 5.3034 -7.8490 -2.3440 H 1 <0> 0.0561 27 C23 7.2194 -7.6866 -1.3759 C.3 1 <0> -0.1107 28 C24 7.4130 -6.2554 -1.8872 C.3 1 <0> -0.0808 29 C25 6.6275 -5.3192 -0.9971 C.2 1 <0> -0.0877 30 C26 7.1646 -4.1924 -0.5296 C.2 1 <0> -0.1827 31 O1 5.5690 -9.4128 -1.0213 O.3 1 <0> -0.5679 32 C27 1.8702 -3.4369 2.3805 C.3 1 <0> -0.1473 33 H5 0.7914 -1.0657 -0.9680 H 1 <0> 0.0614 34 H6 0.8482 0.7061 -1.1289 H 1 <0> 0.0545 35 H7 2.3554 -0.2172 -0.9191 H 1 <0> 0.0617 36 H8 1.6330 1.4492 2.3850 H 1 <0> 0.0588 37 H9 2.7018 1.5032 0.9626 H 1 <0> 0.0614 38 H10 0.8260 2.3598 -0.4144 H 1 <0> 0.0673 39 H11 -0.2428 2.3059 1.0080 H 1 <0> 0.0585 40 H12 1.2403 3.9084 2.1831 H 1 <0> 0.0595 41 H13 2.3091 3.9623 0.7608 H 1 <0> 0.0603 42 H14 -0.6481 4.7128 0.7344 H 1 <0> 0.0676 43 H15 1.8505 6.4660 0.7287 H 1 <0> 0.0536 44 H16 0.1768 7.0437 0.5465 H 1 <0> 0.0534 45 H17 0.7006 6.3021 2.0775 H 1 <0> 0.0533 46 H18 0.2484 3.8866 -1.4248 H 1 <0> 0.0560 47 H19 -0.0873 5.6331 -1.4988 H 1 <0> 0.0520 48 H20 1.5864 5.0555 -1.3165 H 1 <0> 0.0532 49 H21 3.5720 -0.3040 0.2423 H 1 <0> 0.0727 50 H22 4.1917 -1.0126 1.7613 H 1 <0> 0.0603 51 H23 4.1959 -2.3838 -0.6614 H 1 <0> 0.0687 52 H24 4.0786 -3.2141 0.9252 H 1 <0> 0.0764 53 H25 -0.5751 -2.2011 1.8965 H 1 <0> 0.0640 54 H26 -0.3193 -2.0678 0.1354 H 1 <0> 0.0686 55 H27 -0.0774 -4.6213 1.7994 H 1 <0> 0.0676 56 H28 -1.4198 -4.2222 0.7103 H 1 <0> 0.0618 57 H29 0.3180 -5.8053 -0.2444 H 1 <0> 0.0665 58 H30 -0.0102 -4.3601 -1.2247 H 1 <0> 0.0745 59 H31 2.6567 -6.2910 -0.1894 H 1 <0> 0.1132 60 H32 4.4263 -3.7862 -0.9372 H 1 <0> 0.1391 61 H33 5.4057 -7.3770 0.6727 H 1 <0> 0.0799 62 H34 3.9398 -7.3842 -0.3416 H 1 <0> 0.0756 63 H35 7.6225 -7.7684 -0.3665 H 1 <0> 0.0707 64 H36 7.7451 -8.3801 -2.0322 H 1 <0> 0.0736 65 H37 8.4707 -5.9942 -1.8557 H 1 <0> 0.0779 66 H38 7.0455 -6.1783 -2.9105 H 1 <0> 0.0762 67 H39 6.5839 -3.5407 0.1063 H 1 <0> 0.1007 68 H40 8.1805 -3.9312 -0.7868 H 1 <0> 0.1034 69 H41 4.6480 -9.7064 -0.9955 H 1 <0> 0.3782 70 H42 1.3682 -3.1589 3.3072 H 1 <0> 0.0504 71 H43 1.5891 -4.4536 2.1059 H 1 <0> 0.0641 72 H44 2.9496 -3.3839 2.5219 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 20 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 57 1 48 19 58 1 49 20 21 2 50 21 22 1 51 21 59 1 52 22 23 2 53 22 60 1 54 23 29 1 55 23 24 1 56 24 25 1 57 24 61 1 58 24 62 1 59 25 26 1 60 25 27 1 61 25 31 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 29 1 66 28 65 1 67 28 66 1 68 29 30 2 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC00901329 16 15 0 0 0 SMALL USER_CHARGES 2-aminobutanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1672 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1347 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0177 4 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1378 5 C4 0.0665 1.1846 2.4845 C.2 1 <0> 0.4548 6 O1 -0.2591 0.2174 3.1314 O.co2 1 <0> -0.6173 7 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0689 8 H3 -0.2425 1.2411 -2.1283 H 1 <0> 0.0768 9 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0469 10 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0823 11 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1111 12 H7 -2.0063 -0.0317 1.3735 H 1 <0> 0.4341 13 H8 -2.5835 1.3343 2.1262 H 1 <0> 0.4331 14 O2 1.1366 1.9076 2.8505 O.co2 1 <0> -0.7027 15 N1 -2.0755 0.9830 1.3162 N.4 1 <0> -0.6261 16 H9 -2.5882 1.2362 0.4634 H 1 <0> 0.4200 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 5 1 10 3 15 1 11 5 6 2 12 5 14 1 13 12 15 1 14 13 15 1 15 15 16 1 @MOLECULE ZINC00901906 18 17 0 0 0 SMALL USER_CHARGES 2,3-dihydroxy-3-methyl-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1453 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1119 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1696 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> 0.0331 5 H1 1.0337 1.4497 2.4986 H 1 <0> 0.1029 6 C5 0.0316 -0.4344 2.4981 C.2 1 <0> 0.4495 7 O1 -0.5521 -1.0513 3.3575 O.co2 1 <0> -0.6316 8 O2 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5571 9 O3 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5529 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1069 11 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0599 12 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0427 13 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0555 14 H6 -1.2598 3.4606 2.1720 H 1 <0> 0.0581 15 H7 0.2730 3.4864 1.2675 H 1 <0> 0.0609 16 H8 -1.5747 1.2350 3.7553 H 1 <0> 0.3671 17 H9 -2.5840 1.3588 2.0484 H 1 <0> 0.3635 18 O4 0.6983 -1.0913 1.5359 O.co2 1 <0> -0.7555 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 18 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC38212689 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3666 0.0096 C.2 1 <0> 0.1453 2 C2 1.1481 2.0506 0.0021 C.2 1 <0> -0.0726 3 C3 2.3695 1.3316 -0.0134 C.2 1 <0> 0.5396 4 O1 3.4324 1.9260 -0.0200 O.2 1 <0> -0.4876 5 N1 2.3438 -0.0164 -0.0204 N.am 1 <0> -0.6488 6 H1 3.1758 -0.5151 -0.0307 H 1 <0> 0.4404 7 C4 1.1691 -0.6733 -0.0127 C.2 1 <0> 0.6958 8 O2 1.1625 -1.8892 -0.0192 O.2 1 <0> -0.5273 9 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6255 10 H2 -0.8339 -0.4960 0.0077 H 1 <0> 0.4462 11 F1 1.1488 3.4016 0.0089 F 1 <0> -0.1004 12 H3 -0.9573 1.8966 0.0259 H 1 <0> 0.1951 @BOND 1 1 9 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 @MOLECULE ZINC00002005 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3169 0.0093 C.ar 1 <0> 0.0784 2 C2 1.1740 2.0310 0.0018 C.ar 1 <0> 0.0507 3 N1 2.3275 1.3941 -0.0131 N.ar 1 <0> -0.4132 4 C3 2.3511 0.0640 -0.0205 C.ar 1 <0> 0.0206 5 C4 1.1542 -0.6504 -0.0125 C.ar 1 <0> 0.1129 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4384 7 C5 3.6458 -0.6559 -0.0378 C.2 1 <0> 0.5821 8 O1 3.6654 -1.8709 -0.0445 O.2 1 <0> -0.5279 9 N3 4.8020 0.0368 -0.0460 N.am 1 <0> -0.8322 10 H1 -0.9592 1.8425 0.0256 H 1 <0> 0.1798 11 H2 1.1546 3.1108 0.0078 H 1 <0> 0.1810 12 H3 1.1686 -1.7303 -0.0184 H 1 <0> 0.1847 13 H4 4.7863 1.0066 -0.0406 H 1 <0> 0.4122 14 H5 5.6497 -0.4346 -0.0573 H 1 <0> 0.4094 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 6 ar 10 5 12 1 11 7 8 2 12 7 9 am 13 9 13 1 14 9 14 1 @MOLECULE ZINC08214671 61 60 0 0 0 SMALL USER_CHARGES 2-aminooctadecane-1,3-diol @ATOM 1 C1 -0.1797 1.1797 -17.4803 C.3 1 <0> -0.1547 2 C2 -0.8958 1.6732 -16.2215 C.3 1 <0> -0.1262 3 C3 -0.1558 1.1663 -14.9820 C.3 1 <0> -0.1213 4 C4 -0.8720 1.6597 -13.7232 C.3 1 <0> -0.1213 5 C5 -0.1320 1.1529 -12.4836 C.3 1 <0> -0.1207 6 C6 -0.8481 1.6463 -11.2248 C.3 1 <0> -0.1209 7 C7 -0.1081 1.1395 -9.9853 C.3 1 <0> -0.1206 8 C8 -0.8243 1.6329 -8.7265 C.3 1 <0> -0.1211 9 C9 -0.0843 1.1261 -7.4870 C.3 1 <0> -0.1205 10 C10 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.1216 11 C11 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1204 12 C12 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1221 13 C13 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1214 14 C14 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1177 15 C15 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1684 16 C16 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0876 17 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1476 18 C17 -0.0638 0.9713 2.5033 C.3 1 <0> 0.0022 19 H2 -0.1264 -0.1157 2.4522 H 1 <0> 0.1574 20 C18 -0.7799 1.4647 3.7621 C.3 1 <0> 0.0558 21 O1 -0.2351 0.8081 4.9084 O.3 1 <0> -0.5826 22 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5335 23 H3 -0.7069 1.5408 -18.3634 H 1 <0> 0.0543 24 H4 0.8429 1.5570 -17.4880 H 1 <0> 0.0534 25 H5 -0.1649 0.0899 -17.4863 H 1 <0> 0.0535 26 H6 -1.9184 1.2959 -16.2138 H 1 <0> 0.0604 27 H7 -0.9106 2.7630 -16.2155 H 1 <0> 0.0604 28 H8 0.8668 1.5436 -14.9897 H 1 <0> 0.0606 29 H9 -0.1411 0.0764 -14.9880 H 1 <0> 0.0606 30 H10 -1.8946 1.2825 -13.7154 H 1 <0> 0.0607 31 H11 -0.8868 2.7496 -13.7172 H 1 <0> 0.0606 32 H12 0.8906 1.5302 -12.4914 H 1 <0> 0.0604 33 H13 -0.1172 0.0630 -12.4896 H 1 <0> 0.0605 34 H14 -1.8707 1.2690 -11.2171 H 1 <0> 0.0607 35 H15 -0.8629 2.7362 -11.2188 H 1 <0> 0.0606 36 H16 0.9145 1.5168 -9.9930 H 1 <0> 0.0604 37 H17 -0.0933 0.0496 -9.9913 H 1 <0> 0.0605 38 H18 -1.8469 1.2556 -8.7188 H 1 <0> 0.0610 39 H19 -0.8390 2.7228 -8.7205 H 1 <0> 0.0608 40 H20 0.9383 1.5033 -7.4947 H 1 <0> 0.0603 41 H21 -0.0695 0.0362 -7.4930 H 1 <0> 0.0607 42 H22 -1.8230 1.2422 -6.2204 H 1 <0> 0.0616 43 H23 -0.8152 2.7094 -6.2222 H 1 <0> 0.0613 44 H24 0.9622 1.4899 -4.9964 H 1 <0> 0.0604 45 H25 -0.0456 0.0228 -4.9946 H 1 <0> 0.0612 46 H26 -1.7991 1.2288 -3.7221 H 1 <0> 0.0637 47 H27 -0.7913 2.6960 -3.7239 H 1 <0> 0.0632 48 H28 0.9860 1.4765 -2.4981 H 1 <0> 0.0613 49 H29 -0.0218 0.0093 -2.4963 H 1 <0> 0.0637 50 H30 -1.7753 1.2154 -1.2238 H 1 <0> 0.0728 51 H31 -0.7675 2.6825 -1.2255 H 1 <0> 0.0760 52 H32 0.0021 -0.0041 0.0020 H 1 <0> 0.0921 53 H33 1.0099 1.4631 0.0003 H 1 <0> 0.0653 54 H34 -0.6417 2.5415 3.8603 H 1 <0> 0.0793 55 H35 -1.8439 1.2404 3.6864 H 1 <0> 0.0972 56 H36 -0.6428 1.0730 5.7443 H 1 <0> 0.4122 57 H37 1.4316 2.3832 2.5987 H 1 <0> 0.4302 58 H38 1.8246 0.9385 3.3228 H 1 <0> 0.4490 59 H39 0.2576 3.3450 1.3680 H 1 <0> 0.3697 60 N1 1.3547 1.3699 2.5286 N.4 1 <0> -0.6448 61 H40 1.8082 1.0587 1.6616 H 1 <0> 0.4383 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 14 1 39 13 48 1 40 13 49 1 41 14 15 1 42 14 50 1 43 14 51 1 44 15 16 1 45 15 52 1 46 15 53 1 47 16 17 1 48 16 18 1 49 16 22 1 50 18 19 1 51 18 20 1 52 18 60 1 53 20 21 1 54 20 54 1 55 20 55 1 56 21 56 1 57 22 59 1 58 57 60 1 59 58 60 1 60 60 61 1 @MOLECULE ZINC02557111 19 18 0 0 0 SMALL USER_CHARGES 3-methylbut-3-enyl dihydrogen phosphate @ATOM 1 C1 2.8881 2.5863 5.6247 C.3 1 <0> -0.1188 2 C2 2.4567 1.2701 5.0308 C.2 1 <0> -0.1072 3 C3 1.7239 0.4430 5.7343 C.2 1 <0> -0.2161 4 C4 2.8685 0.9055 3.6278 C.3 1 <0> -0.0946 5 C5 1.8781 1.5122 2.6317 C.3 1 <0> 0.1385 6 O1 2.2685 1.1664 1.3013 O.3 1 <0> -0.7630 7 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1346 8 O2 1.3138 3.1113 0.0062 O.2 1 <0> -1.1670 9 H1 2.1403 3.3476 5.4025 H 1 <0> 0.0696 10 H2 2.9901 2.4815 6.7048 H 1 <0> 0.0556 11 H3 3.8458 2.8818 5.1962 H 1 <0> 0.0632 12 H4 1.4147 -0.5003 5.3087 H 1 <0> 0.0966 13 H5 1.4288 0.7043 6.7398 H 1 <0> 0.0898 14 H6 2.8729 -0.1792 3.5208 H 1 <0> 0.0692 15 H7 3.8673 1.2943 3.4296 H 1 <0> 0.0689 16 H8 1.8736 2.5969 2.7388 H 1 <0> 0.0326 17 H9 0.8793 1.1234 2.8299 H 1 <0> 0.0321 18 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -1.2023 19 O4 2.2434 1.1806 -1.3277 O.3 1 <0> -1.1816 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 3 12 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 1 16 7 8 2 17 7 18 1 18 7 19 1 @MOLECULE ZINC00157101 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0674 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1376 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1197 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1368 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1052 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1138 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0049 8 H1 -2.1025 -0.1276 -0.3293 H 1 <0> 0.1416 9 C8 -1.5853 -1.2502 1.4104 C.2 1 <0> 0.4951 10 O1 -1.8963 -0.4485 2.2746 O.co2 1 <0> -0.6277 11 O2 -1.5105 -2.4373 1.6784 O.co2 1 <0> -0.6692 12 N1 -1.1811 -1.9314 -0.8869 N.4 1 <0> -0.6112 13 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4990 14 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1369 15 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1376 16 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1362 17 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1251 18 H6 -0.9857 -1.6126 -1.8241 H 1 <0> 0.4177 19 H7 -0.4321 -2.5298 -0.5722 H 1 <0> 0.4298 20 H8 3.8951 2.3001 0.8601 H 1 <0> 0.3980 21 H9 -2.0485 -2.4469 -0.8811 H 1 <0> 0.4350 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 18 1 19 12 19 1 20 12 21 1 21 13 20 1 @MOLECULE ZINC00901904 18 17 0 0 0 SMALL USER_CHARGES 2,3-dihydroxy-3-methyl-butanoic acid @ATOM 1 C1 -2.8565 3.3590 1.3960 C.3 1 <0> -0.1700 2 C2 -1.4708 2.7136 1.3312 C.3 1 <0> 0.1123 3 C3 -1.2994 1.7538 2.5103 C.3 1 <0> -0.1391 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0347 5 H1 -1.3628 2.6361 -0.8190 H 1 <0> 0.0944 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4438 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6381 8 O2 -2.4010 1.0016 -0.0985 O.3 1 <0> -0.5556 9 O3 -0.4685 3.7302 1.3949 O.3 1 <0> -0.5365 10 H2 -3.6210 2.5836 1.3474 H 1 <0> 0.0672 11 H3 -2.9571 3.9103 2.3309 H 1 <0> 0.0552 12 H4 -2.9786 4.0427 0.5560 H 1 <0> 0.0525 13 H5 -0.3122 1.2941 2.4641 H 1 <0> 0.0714 14 H6 -1.4001 2.3052 3.4451 H 1 <0> 0.0567 15 H7 -2.0640 0.9784 2.4616 H 1 <0> 0.0630 16 H8 -2.4331 0.3498 0.6151 H 1 <0> 0.3698 17 H9 -0.5166 4.3756 0.6764 H 1 <0> 0.3682 18 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7500 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 6 1 13 4 8 1 14 6 7 2 15 6 18 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC00389563 22 21 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-isopropyl-butanedioic acid @ATOM 1 C1 -3.8365 2.4750 -1.3994 C.3 1 <0> -0.1568 2 C2 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.1042 3 C3 -4.9604 0.6633 -0.0965 C.3 1 <0> -0.1315 4 C4 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1052 5 C5 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1674 6 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4596 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5937 8 C7 -2.3238 -0.0076 -1.1509 C.2 1 <0> 0.5137 9 O2 -2.2050 -1.1951 -0.9618 O.co2 1 <0> -0.6150 10 O3 -2.4550 0.1810 1.2358 O.3 1 <0> -0.5264 11 H1 -4.7856 3.0046 -1.4816 H 1 <0> 0.0203 12 H2 -3.0177 3.1945 -1.3994 H 1 <0> 0.0457 13 H3 -3.7244 1.7969 -2.2455 H 1 <0> 0.1088 14 H4 -3.9232 2.3513 0.7495 H 1 <0> 0.0426 15 H5 -4.9422 0.0922 0.8317 H 1 <0> 0.0495 16 H6 -5.9095 1.1930 -0.1787 H 1 <0> 0.0332 17 H7 -4.8482 -0.0147 -0.9426 H 1 <0> 0.0587 18 H8 -1.3915 2.5607 0.9126 H 1 <0> 0.0428 19 H9 -1.4000 2.5704 -0.8673 H 1 <0> 0.0751 20 H10 -2.5501 0.7215 2.0320 H 1 <0> 0.3325 21 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.8126 22 O5 -2.3175 0.4766 -2.4028 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 8 1 13 4 10 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 2 18 6 21 1 19 8 9 2 20 8 22 1 21 10 20 1 @MOLECULE ZINC01532734 44 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1507 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1507 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0098 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.5106 5 C4 -2.7915 -2.5110 0.0152 C.3 1 <0> -0.0049 6 C5 -2.7708 -4.0408 0.0068 C.3 1 <0> -0.1883 7 C6 -4.2062 -4.5704 0.0177 C.3 1 <0> -0.0022 8 N2 -4.1863 -6.0392 0.0096 N.4 1 <0> -0.6388 9 C7 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0098 10 N3 1.3968 3.5242 0.0076 N.4 1 <0> -0.5106 11 C8 2.7749 4.0327 -0.0028 C.3 1 <0> -0.0049 12 C9 2.7542 5.5625 0.0056 C.3 1 <0> -0.1882 13 C10 4.1896 6.0921 -0.0052 C.3 1 <0> -0.0022 14 N4 4.1697 7.5609 0.0029 N.4 1 <0> -0.6388 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1026 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1026 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1026 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1026 19 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.1405 20 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1405 21 H7 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4349 22 H8 -3.3017 -2.1594 0.9120 H 1 <0> 0.1462 23 H9 -3.3187 -2.1499 -0.8678 H 1 <0> 0.1462 24 H10 -2.2606 -4.3923 -0.8900 H 1 <0> 0.1140 25 H11 -2.2436 -4.4019 0.8899 H 1 <0> 0.1140 26 H12 -4.7164 -4.2189 0.9145 H 1 <0> 0.1459 27 H13 -4.7334 -4.2093 -0.8654 H 1 <0> 0.1459 28 H14 -3.7140 -6.3646 -0.8206 H 1 <0> 0.4414 29 H15 -3.6982 -6.3735 0.8270 H 1 <0> 0.4414 30 H16 1.9439 1.6943 0.8826 H 1 <0> 0.1405 31 H17 1.9269 1.7038 -0.8972 H 1 <0> 0.1405 32 H18 0.9088 3.8584 -0.8098 H 1 <0> 0.4349 33 H19 3.3021 3.6716 0.8803 H 1 <0> 0.1462 34 H20 3.2851 3.6811 -0.8996 H 1 <0> 0.1462 35 H21 2.2270 5.9236 -0.8774 H 1 <0> 0.1140 36 H22 2.2440 5.9140 0.9024 H 1 <0> 0.1140 37 H23 4.7168 5.7310 0.8778 H 1 <0> 0.1459 38 H24 4.6998 5.7406 -0.9020 H 1 <0> 0.1459 39 H25 3.6817 7.8952 -0.8146 H 1 <0> 0.4414 40 H26 3.6974 7.8863 0.8330 H 1 <0> 0.4414 41 H27 -5.1329 -6.3885 0.0168 H 1 <0> 0.4545 42 H28 0.9245 3.8496 0.8378 H 1 <0> 0.4349 43 H29 -0.9254 -2.3367 0.8222 H 1 <0> 0.4349 44 H30 5.1163 7.9102 -0.0043 H 1 <0> 0.4545 @BOND 1 1 2 1 2 1 9 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 43 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 24 1 19 6 25 1 20 7 8 1 21 7 26 1 22 7 27 1 23 8 28 1 24 8 29 1 25 8 41 1 26 9 10 1 27 9 30 1 28 9 31 1 29 10 11 1 30 10 32 1 31 10 42 1 32 11 12 1 33 11 33 1 34 11 34 1 35 12 13 1 36 12 35 1 37 12 36 1 38 13 14 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 14 44 1 @MOLECULE ZINC03873263 31 32 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide @ATOM 1 C1 -0.3645 3.0589 -3.8158 C.2 1 <0> 0.2441 2 N1 -0.4542 3.8057 -4.8755 N.2 1 <0> -0.4576 3 C2 -0.4205 5.1141 -4.5040 C.2 1 <0> -0.0689 4 C3 -0.3074 5.1470 -3.1249 C.2 1 <0> 0.2449 5 N2 -0.2686 3.8501 -2.7100 N.pl3 1 <0> -0.4514 6 C4 -0.1513 3.3889 -1.3245 C.3 1 <0> 0.3005 7 H1 -0.7145 4.0428 -0.6587 H 1 <0> 0.1232 8 C5 1.3327 3.3371 -0.8988 C.3 1 <0> 0.0722 9 H2 1.5997 4.2308 -0.3348 H 1 <0> 0.0942 10 C6 1.4220 2.0832 -0.0003 C.3 1 <0> 0.0464 11 H3 1.7331 2.3571 1.0078 H 1 <0> 0.0918 12 C7 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0497 13 H4 -0.5609 1.8924 0.8820 H 1 <0> 0.0965 14 O1 -0.6174 2.0272 -1.2045 O.3 1 <0> -0.3434 15 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0793 16 O2 -1.3323 -0.4993 0.1295 O.3 1 <0> -0.5637 17 O3 2.3243 1.1280 -0.5620 O.3 1 <0> -0.5407 18 O4 2.1796 3.1958 -2.0411 O.3 1 <0> -0.5289 19 O5 -0.2456 6.2502 -2.3429 O.3 1 <0> -0.4412 20 C9 -0.4954 6.2742 -5.3983 C.2 1 <0> 0.6106 21 O6 -0.4548 7.4004 -4.9387 O.2 1 <0> -0.5421 22 N3 -0.6092 6.0930 -6.7289 N.am 1 <0> -0.8410 23 H5 -0.3661 1.9789 -3.8118 H 1 <0> 0.2144 24 H6 0.4324 -0.3564 -0.9354 H 1 <0> 0.0694 25 H7 0.6044 -0.3639 0.8362 H 1 <0> 0.0648 26 H8 -1.3952 -1.4642 0.1316 H 1 <0> 0.3876 27 H9 2.3734 0.2968 -0.0703 H 1 <0> 0.3854 28 H10 3.1174 3.0994 -1.8260 H 1 <0> 0.3918 29 H11 0.6527 6.5735 -2.1893 H 1 <0> 0.3981 30 H12 -0.6415 5.1954 -7.0952 H 1 <0> 0.4094 31 H13 -0.6588 6.8602 -7.3204 H 1 <0> 0.4044 @BOND 1 1 5 1 2 1 2 2 3 1 23 1 4 2 3 1 5 3 4 2 6 3 20 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 28 19 29 1 29 20 21 2 30 20 22 am 31 22 30 1 32 22 31 1 @MOLECULE ZINC00002234 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0879 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1357 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1115 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1383 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1241 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1194 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0837 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.0440 9 H1 -1.8078 -0.0782 -1.9621 H 1 <0> 0.1339 10 C9 -3.1004 -1.6877 -1.4207 C.2 1 <0> 0.4908 11 O1 -4.0848 -1.0562 -1.0761 O.co2 1 <0> -0.6337 12 O2 -3.2117 -2.8538 -1.7588 O.co2 1 <0> -0.6714 13 N1 -0.7773 -1.9038 -2.0999 N.4 1 <0> -0.6137 14 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4992 15 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1360 16 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1349 17 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1338 18 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1270 19 H6 -1.1460 -1.7274 0.5180 H 1 <0> 0.0918 20 H7 -2.0553 -0.1973 0.5352 H 1 <0> 0.1197 21 H8 -0.7201 -2.7819 -1.6061 H 1 <0> 0.4305 22 H9 -1.0758 -2.0705 -3.0492 H 1 <0> 0.4327 23 H10 3.8951 2.3001 0.8601 H 1 <0> 0.3967 24 H11 0.1295 -1.4613 -2.1053 H 1 <0> 0.4119 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 24 1 24 14 23 1 @MOLECULE ZINC00125017 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3736 0.0096 C.ar 1 <0> -0.1387 2 C2 1.1700 2.0889 0.0021 C.ar 1 <0> -0.0857 3 C3 2.3828 1.4295 -0.0135 C.ar 1 <0> -0.1608 4 C4 2.4204 0.0430 -0.0213 C.ar 1 <0> 0.1624 5 C5 1.2224 -0.6841 -0.0133 C.ar 1 <0> -0.1556 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0700 7 C7 1.2497 -2.1592 -0.0220 C.2 1 <0> 0.5419 8 O1 2.3137 -2.7475 -0.0362 O.2 1 <0> -0.5422 9 N1 0.0952 -2.8546 -0.0143 N.am 1 <0> -0.6949 10 C8 0.1223 -4.3193 -0.0229 C.3 1 <0> 0.0510 11 C9 -1.2889 -4.8479 -0.0116 C.2 1 <0> 0.4907 12 O2 -2.2300 -4.0730 0.0023 O.co2 1 <0> -0.6927 13 O3 -1.4894 -6.0505 -0.0164 O.co2 1 <0> -0.6875 14 O4 3.6113 -0.6062 -0.0371 O.3 1 <0> -0.4779 15 H1 -0.9604 1.8983 0.0260 H 1 <0> 0.1303 16 H2 1.1460 3.1686 0.0082 H 1 <0> 0.1280 17 H3 3.3035 1.9940 -0.0200 H 1 <0> 0.1318 18 H4 -0.9253 -0.5575 0.0083 H 1 <0> 0.1365 19 H5 -0.7536 -2.3853 -0.0030 H 1 <0> 0.4061 20 H6 0.6338 -4.6680 -0.9201 H 1 <0> 0.0672 21 H7 0.6518 -4.6781 0.8597 H 1 <0> 0.0669 22 H8 3.9658 -0.7992 0.8417 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 19 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 2 21 11 13 1 22 14 22 1 @MOLECULE ZINC00002233 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0908 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1430 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1276 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1430 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0908 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1242 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.1007 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.0072 9 N1 -3.0088 -1.7773 -1.4203 N.4 1 <0> -0.6381 10 O1 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4977 11 H1 -0.9594 1.9052 0.0259 H 1 <0> 0.1296 12 H2 1.1543 3.1664 0.0076 H 1 <0> 0.1365 13 H3 3.3375 -0.5074 -0.0328 H 1 <0> 0.1365 14 H4 1.2194 -1.7613 -0.0189 H 1 <0> 0.1296 15 H5 -1.1460 -1.7274 0.5180 H 1 <0> 0.0964 16 H6 -2.0553 -0.1973 0.5352 H 1 <0> 0.0964 17 H7 -1.8934 -0.0734 -1.9361 H 1 <0> 0.1354 18 H8 -0.9842 -1.6035 -1.9533 H 1 <0> 0.1354 19 H9 -2.8724 -2.6599 -0.9507 H 1 <0> 0.4356 20 H10 -3.7141 -1.2435 -0.9348 H 1 <0> 0.4356 21 H11 3.8951 2.3001 0.8601 H 1 <0> 0.4013 22 H12 -3.3074 -1.9440 -2.3696 H 1 <0> 0.4395 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 22 1 22 10 21 1 @MOLECULE ZINC03873265 31 32 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide @ATOM 1 C1 -3.8430 -0.7859 0.0160 C.2 1 <0> 0.2203 2 N1 -2.5798 -0.4808 0.0057 N.2 1 <0> -0.4496 3 C2 -2.4474 0.8732 0.0184 C.2 1 <0> -0.0747 4 C3 -3.7228 1.4109 0.0274 C.2 1 <0> 0.2592 5 N2 -4.5857 0.3569 0.0258 N.pl3 1 <0> -0.4663 6 C4 -6.0484 0.4373 0.0339 C.3 1 <0> 0.3071 7 H1 -6.3881 1.2893 -0.5550 H 1 <0> 0.1210 8 C5 -6.5819 0.5301 1.4862 C.3 1 <0> 0.0760 9 H2 -5.9905 -0.0917 2.1583 H 1 <0> 0.0954 10 C6 -8.0193 -0.0303 1.3382 C.3 1 <0> 0.0464 11 H3 -8.7373 0.7855 1.2545 H 1 <0> 0.0977 12 C7 -7.9757 -0.8466 0.0319 C.3 1 <0> 0.0526 13 H4 -8.6584 -0.4132 -0.6990 H 1 <0> 0.0976 14 O1 -6.6277 -0.7881 -0.4638 O.3 1 <0> -0.3427 15 C8 -8.3639 -2.2996 0.3131 C.3 1 <0> 0.0792 16 O2 -8.4177 -3.0249 -0.9170 O.3 1 <0> -0.5646 17 O3 -8.3487 -0.8734 2.4440 O.3 1 <0> -0.5495 18 O4 -6.6036 1.8863 1.9358 O.3 1 <0> -0.5369 19 O5 -4.0483 2.7247 0.0357 O.3 1 <0> -0.4317 20 C9 -1.1873 1.6238 0.0165 C.2 1 <0> 0.6103 21 O6 -1.2038 2.8407 0.0232 O.2 1 <0> -0.5388 22 N3 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8409 23 H5 -4.2423 -1.7894 0.0125 H 1 <0> 0.2190 24 H6 -7.6220 -2.7532 0.9703 H 1 <0> 0.0670 25 H7 -9.3415 -2.3278 0.7945 H 1 <0> 0.0636 26 H8 -8.6585 -3.9558 -0.8145 H 1 <0> 0.3870 27 H9 -9.2169 -1.2935 2.3734 H 1 <0> 0.3879 28 H10 -6.9299 1.9959 2.8394 H 1 <0> 0.3948 29 H11 -4.1468 3.1111 -0.8453 H 1 <0> 0.3992 30 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.4092 31 H13 0.8223 1.4622 0.0021 H 1 <0> 0.4052 @BOND 1 1 5 1 2 1 2 2 3 1 23 1 4 2 3 1 5 3 4 2 6 3 20 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 28 19 29 1 29 20 21 2 30 20 22 am 31 22 30 1 32 22 31 1 @MOLECULE ZINC36377991 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1277 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0663 3 H1 -1.0150 -0.3960 -0.0029 H 1 <0> 0.0816 4 C3 0.7871 -0.5260 -1.2307 C.3 1 <0> 0.1011 5 H2 0.1275 -1.1052 -1.8769 H 1 <0> 0.0632 6 C4 1.9214 -1.4337 -0.6735 C.3 1 <0> -0.1317 7 C5 1.3667 -1.8659 0.6825 C.3 1 <0> -0.0335 8 H3 0.5742 -2.6012 0.5433 H 1 <0> 0.0844 9 C6 0.7646 -0.5287 1.2078 C.3 1 <0> -0.1265 10 H4 1.5703 0.1607 1.4602 H 1 <0> 0.1003 11 C7 -0.0104 -0.8728 2.4617 C.3 1 <0> 0.2682 12 H5 -0.7351 -1.6591 2.2503 H 1 <0> 0.0912 13 O1 0.9598 -1.3382 3.4186 O.3 1 <0> -0.2941 14 C8 2.0345 -2.0301 3.0145 C.2 1 <0> 0.2155 15 C9 2.3276 -2.3432 1.7166 C.2 1 <0> -0.3206 16 C10 3.4875 -3.0730 1.3619 C.2 1 <0> 0.5328 17 O2 4.2561 -3.4512 2.2258 O.2 1 <0> -0.5286 18 O3 3.7406 -3.3491 0.0656 O.3 1 <0> -0.3491 19 C11 4.9291 -4.0895 -0.2198 C.3 1 <0> 0.0347 20 O4 -0.6778 0.2881 2.9607 O.3 1 <0> -0.3291 21 C12 -1.5272 0.0337 4.0813 C.3 1 <0> 0.2209 22 H6 -2.1829 -0.8076 3.8568 H 1 <0> 0.0599 23 C13 -2.3726 1.2760 4.3737 C.3 1 <0> 0.0656 24 H7 -3.0154 1.4885 3.5195 H 1 <0> 0.0698 25 C14 -3.2360 1.0166 5.6121 C.3 1 <0> 0.0789 26 H8 -3.9260 0.1972 5.4104 H 1 <0> 0.0782 27 C15 -2.3261 0.6432 6.7863 C.3 1 <0> 0.0903 28 H9 -2.9356 0.4030 7.6574 H 1 <0> 0.0729 29 C16 -1.4825 -0.5748 6.4007 C.3 1 <0> 0.1121 30 H10 -2.1376 -1.4241 6.2068 H 1 <0> 0.0775 31 O5 -0.7278 -0.2770 5.2244 O.3 1 <0> -0.3514 32 C17 -0.5281 -0.9177 7.5463 C.3 1 <0> 0.0911 33 O6 0.1762 -2.1217 7.2354 O.3 1 <0> -0.5667 34 O7 -1.4668 1.7429 7.0932 O.3 1 <0> -0.5279 35 O8 -3.9758 2.1960 5.9346 O.3 1 <0> -0.5470 36 O9 -1.5136 2.3924 4.6143 O.3 1 <0> -0.5207 37 O10 1.3462 0.5704 -1.9568 O.3 1 <0> -0.5576 38 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0615 39 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0578 40 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0552 41 H14 2.0787 -2.2970 -1.3201 H 1 <0> 0.0841 42 H15 2.8448 -0.8675 -0.5510 H 1 <0> 0.0812 43 H16 2.7189 -2.3784 3.7739 H 1 <0> 0.1866 44 H17 5.0122 -4.2425 -1.2959 H 1 <0> 0.1000 45 H18 5.7971 -3.5347 0.1363 H 1 <0> 0.0592 46 H19 4.8845 -5.0559 0.2822 H 1 <0> 0.0591 47 H20 0.1848 -0.1043 7.6812 H 1 <0> 0.0690 48 H21 -1.0982 -1.0572 8.4648 H 1 <0> 0.0617 49 H22 0.8006 -2.3999 7.9193 H 1 <0> 0.3829 50 H23 -1.9360 2.5510 7.3422 H 1 <0> 0.3844 51 H24 -4.5690 2.4929 5.2310 H 1 <0> 0.3863 52 H25 -0.9344 2.6103 3.8713 H 1 <0> 0.3808 53 H26 1.8495 0.3079 -2.7396 H 1 <0> 0.3783 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 20 1 22 13 14 1 23 14 15 2 24 14 43 1 25 15 16 1 26 16 17 2 27 16 18 1 28 18 19 1 29 19 44 1 30 19 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 47 1 50 32 48 1 51 33 49 1 52 34 50 1 53 35 51 1 54 36 52 1 55 37 53 1 @MOLECULE ZINC00125011 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3559 0.0095 C.2 1 <0> -0.3110 2 C2 1.2777 2.0583 0.0009 C.2 1 <0> 0.4000 3 O1 1.3594 3.2527 -0.2300 O.2 1 <0> -0.5296 4 C3 2.4676 1.2396 0.2869 C.2 1 <0> -0.3110 5 C4 2.3259 -0.1128 0.2615 C.2 1 <0> 0.0764 6 O2 1.1523 -0.6893 -0.0278 O.3 1 <0> -0.1716 7 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0763 8 C6 -1.2803 -0.7447 0.0275 C.2 1 <0> 0.5425 9 O3 -2.3384 -0.1337 0.0549 O.co2 1 <0> -0.6606 10 O4 -1.2804 -1.9669 0.0212 O.co2 1 <0> -0.6501 11 C7 3.4974 -0.9683 0.5605 C.2 1 <0> 0.5425 12 O5 4.5754 -0.4573 0.8259 O.co2 1 <0> -0.6606 13 O6 3.3861 -2.1853 0.5417 O.co2 1 <0> -0.6501 14 H1 -0.9481 1.9017 0.0257 H 1 <0> 0.1533 15 H2 3.4204 1.6973 0.5088 H 1 <0> 0.1533 @BOND 1 1 7 2 2 1 2 1 3 1 14 1 4 2 3 2 5 2 4 1 6 4 5 2 7 4 15 1 8 5 6 1 9 5 11 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 @MOLECULE ZINC03873266 31 32 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide @ATOM 1 C1 -0.4053 2.6786 1.9236 C.2 1 <0> 0.2159 2 N1 -1.2436 2.8018 2.9089 N.2 1 <0> -0.4508 3 C2 -2.1316 1.7717 2.8712 C.2 1 <0> -0.0780 4 C3 -1.8003 0.9830 1.7830 C.2 1 <0> 0.2629 5 N2 -0.7178 1.5677 1.1983 N.pl3 1 <0> -0.4637 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3006 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1425 8 C5 -0.7085 1.6074 -1.2642 C.3 1 <0> 0.0770 9 H2 -0.9891 0.7777 -1.9130 H 1 <0> 0.1046 10 C6 0.3631 2.4913 -1.9475 C.3 1 <0> 0.0482 11 H3 -0.0817 3.4013 -2.3503 H 1 <0> 0.0947 12 C7 1.3158 2.8162 -0.7689 C.3 1 <0> 0.0372 13 H4 0.9211 3.6382 -0.1717 H 1 <0> 0.0964 14 O1 1.3323 1.5929 -0.0021 O.3 1 <0> -0.3297 15 C8 2.7182 3.1497 -1.2815 C.3 1 <0> 0.0779 16 O2 3.5689 3.4579 -0.1754 O.3 1 <0> -0.5615 17 O3 1.0468 1.7647 -2.9705 O.3 1 <0> -0.5455 18 O4 -1.8564 2.3871 -0.9225 O.3 1 <0> -0.5344 19 O5 -2.4277 -0.1466 1.3799 O.3 1 <0> -0.4398 20 C9 -3.2352 1.5401 3.8091 C.2 1 <0> 0.6105 21 O6 -3.9637 0.5758 3.6655 O.2 1 <0> -0.5422 22 N3 -3.4425 2.3952 4.8300 N.am 1 <0> -0.8422 23 H5 0.4111 3.3529 1.7112 H 1 <0> 0.2092 24 H6 3.1209 2.2929 -1.8218 H 1 <0> 0.0655 25 H7 2.6659 4.0090 -1.9500 H 1 <0> 0.0673 26 H8 4.4760 3.6796 -0.4266 H 1 <0> 0.3879 27 H9 1.7865 2.2452 -3.3668 H 1 <0> 0.3870 28 H10 -2.3330 2.7408 -1.6860 H 1 <0> 0.3918 29 H11 -2.0739 -0.9553 1.7749 H 1 <0> 0.3981 30 H12 -2.8619 3.1638 4.9445 H 1 <0> 0.4087 31 H13 -4.1724 2.2421 5.4503 H 1 <0> 0.4039 @BOND 1 1 5 1 2 1 2 2 3 1 23 1 4 2 3 1 5 3 4 2 6 3 20 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 28 19 29 1 29 20 21 2 30 20 22 am 31 22 30 1 32 22 31 1 @MOLECULE ZINC01692389 64 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4102 1.7121 1.8338 C.3 1 <0> -0.1868 2 C2 -2.2056 0.1958 1.8368 C.3 1 <0> -0.0178 3 N1 -3.4142 -0.4604 2.3531 N.4 1 <0> -0.3873 4 C3 -4.5324 -0.2229 1.4305 C.3 1 <0> -0.0151 5 C4 -5.8204 -0.7860 2.0346 C.3 1 <0> -0.1885 6 C5 -3.1747 -1.9050 2.4707 C.3 1 <0> -0.0053 7 C6 -2.0948 -2.1588 3.5244 C.3 1 <0> 0.0260 8 O1 -2.5749 -1.7495 4.8066 O.3 1 <0> -0.3275 9 C7 -1.7318 -1.9085 5.8606 C.ar 1 <0> 0.1167 10 C8 -0.4664 -2.4420 5.6638 C.ar 1 <0> -0.2008 11 C9 0.3889 -2.6022 6.7368 C.ar 1 <0> -0.0567 12 C10 -0.0154 -2.2317 8.0060 C.ar 1 <0> -0.1235 13 C11 -1.2763 -1.7001 8.2048 C.ar 1 <0> -0.0691 14 C12 -2.1330 -1.5322 7.1342 C.ar 1 <0> -0.1415 15 C13 0.9195 -2.4079 9.1748 C.3 1 <0> 0.2313 16 C14 0.1054 -2.6599 10.4455 C.3 1 <0> -0.1069 17 C15 -0.6516 -3.9557 10.3084 C.ar 1 <0> -0.0857 18 C16 -1.9697 -3.9450 9.8917 C.ar 1 <0> -0.1025 19 C17 -2.6646 -5.1331 9.7658 C.ar 1 <0> -0.1073 20 C18 -2.0408 -6.3332 10.0569 C.ar 1 <0> -0.0347 21 C19 -0.7216 -6.3432 10.4740 C.ar 1 <0> -0.1043 22 C20 -0.0261 -5.1549 10.5941 C.ar 1 <0> -0.1074 23 Cl1 -2.9131 -7.8259 9.8996 Cl 1 <0> -0.0648 24 C21 1.7479 -1.1610 9.3478 C.ar 1 <0> -0.0852 25 C22 1.1389 0.0310 9.6929 C.ar 1 <0> -0.1049 26 C23 1.8989 1.1748 9.8517 C.ar 1 <0> -0.1217 27 C24 3.2678 1.1264 9.6658 C.ar 1 <0> -0.0776 28 C25 3.8769 -0.0658 9.3217 C.ar 1 <0> -0.1226 29 C26 3.1175 -1.2105 9.1671 C.ar 1 <0> -0.0858 30 C27 4.0961 2.3735 9.8379 C.3 1 <0> -0.1200 31 O2 1.7807 -3.5221 8.9320 O.3 1 <0> -0.5445 32 H1 -1.4772 2.2041 1.5589 H 1 <0> 0.1065 33 H2 -3.1847 1.9728 1.1126 H 1 <0> 0.0820 34 H3 -2.7144 2.0395 2.8280 H 1 <0> 0.0801 35 H4 -2.0123 -0.1467 0.8202 H 1 <0> 0.1314 36 H5 -1.3563 -0.0550 2.4723 H 1 <0> 0.1279 37 H6 -4.6464 0.8485 1.2659 H 1 <0> 0.1332 38 H7 -4.3305 -0.7171 0.4801 H 1 <0> 0.1302 39 H8 -5.7493 -1.8721 2.0940 H 1 <0> 0.0804 40 H9 -5.9622 -0.3759 3.0345 H 1 <0> 0.0807 41 H10 -6.6671 -0.5111 1.4057 H 1 <0> 0.1067 42 H11 -4.0973 -2.4031 2.7687 H 1 <0> 0.1439 43 H12 -2.8438 -2.2979 1.5094 H 1 <0> 0.1492 44 H13 -1.8538 -3.2215 3.5489 H 1 <0> 0.1088 45 H14 -1.2004 -1.5891 3.2725 H 1 <0> 0.0860 46 H15 -0.1503 -2.7322 4.6727 H 1 <0> 0.1270 47 H16 1.3741 -3.0175 6.5841 H 1 <0> 0.1357 48 H17 -1.5899 -1.4118 9.1972 H 1 <0> 0.1367 49 H18 -3.1161 -1.1129 7.2893 H 1 <0> 0.1337 50 H19 0.7776 -2.7205 11.3015 H 1 <0> 0.0947 51 H20 -0.5990 -1.8414 10.5940 H 1 <0> 0.0879 52 H21 -2.4567 -3.0081 9.6648 H 1 <0> 0.1315 53 H22 -3.6944 -5.1247 9.4406 H 1 <0> 0.1324 54 H23 -0.2342 -7.2797 10.7017 H 1 <0> 0.1370 55 H24 1.0051 -5.1629 10.9150 H 1 <0> 0.1390 56 H25 0.0694 0.0688 9.8381 H 1 <0> 0.1187 57 H26 1.4230 2.1063 10.1206 H 1 <0> 0.1239 58 H27 4.9464 -0.1036 9.1761 H 1 <0> 0.1244 59 H28 3.5938 -2.1428 8.9018 H 1 <0> 0.1334 60 H29 4.4231 2.4523 10.8748 H 1 <0> 0.0743 61 H30 4.9675 2.3240 9.1849 H 1 <0> 0.0681 62 H31 3.4969 3.2464 9.5786 H 1 <0> 0.0670 63 H32 1.3144 -4.3605 8.8106 H 1 <0> 0.3806 64 H33 -3.6407 -0.0820 3.2606 H 1 <0> 0.4290 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 6 1 10 3 64 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 39 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 42 1 19 6 43 1 20 7 8 1 21 7 44 1 22 7 45 1 23 8 9 1 24 9 14 ar 25 9 10 ar 26 10 11 ar 27 10 46 1 28 11 12 ar 29 11 47 1 30 12 13 ar 31 12 15 1 32 13 14 ar 33 13 48 1 34 14 49 1 35 15 16 1 36 15 24 1 37 15 31 1 38 16 17 1 39 16 50 1 40 16 51 1 41 17 22 ar 42 17 18 ar 43 18 19 ar 44 18 52 1 45 19 20 ar 46 19 53 1 47 20 21 ar 48 20 23 1 49 21 22 ar 50 21 54 1 51 22 55 1 52 24 29 ar 53 24 25 ar 54 25 26 ar 55 25 56 1 56 26 27 ar 57 26 57 1 58 27 28 ar 59 27 30 1 60 28 29 ar 61 28 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 @MOLECULE ZINC04262577 27 28 0 0 0 SMALL USER_CHARGES (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol @ATOM 1 C1 -1.3968 3.5122 2.5172 C.3 1 <0> -0.1841 2 C2 -0.5182 3.0085 1.3703 C.3 1 <0> 0.0854 3 H1 0.5277 3.2063 1.6049 H 1 <0> 0.1470 4 C3 -0.8895 3.7347 0.1037 C.ar 1 <0> -0.1235 5 C4 -1.1212 5.1013 0.1720 C.ar 1 <0> -0.1068 6 C5 -1.4569 5.8123 -0.9659 C.ar 1 <0> 0.0977 7 C6 -1.5626 5.1513 -2.1864 C.ar 1 <0> 0.1128 8 C7 -1.3322 3.7888 -2.2494 C.ar 1 <0> -0.1200 9 C8 -0.9972 3.0800 -1.1048 C.ar 1 <0> -0.0818 10 C9 -0.7600 1.5962 -1.2243 C.3 1 <0> -0.1063 11 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0005 12 O1 -1.8911 5.8415 -3.3111 O.3 1 <0> -0.4815 13 O2 -1.6824 7.1514 -0.8927 O.3 1 <0> -0.4806 14 H2 -2.4443 3.3238 2.2821 H 1 <0> 0.0847 15 H3 -1.1308 2.9888 3.4355 H 1 <0> 0.0882 16 H4 -1.2412 4.5827 2.6510 H 1 <0> 0.1083 17 H5 -1.0391 5.6128 1.1196 H 1 <0> 0.1465 18 H6 -1.4140 3.2736 -3.1951 H 1 <0> 0.1463 19 H7 -0.1666 1.3953 -2.1162 H 1 <0> 0.1251 20 H8 -1.7177 1.0821 -1.3053 H 1 <0> 0.1061 21 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1419 22 H10 1.0088 1.4659 0.0003 H 1 <0> 0.1341 23 H11 -2.8421 5.8891 -3.4797 H 1 <0> 0.4007 24 H12 -2.6035 7.3860 -0.7148 H 1 <0> 0.3990 25 N1 -0.7122 1.5609 1.2164 N.4 1 <0> -0.5123 26 H13 -1.7153 1.3592 1.1305 H 1 <0> 0.4331 27 H14 -0.3352 1.0776 2.0401 H 1 <0> 0.4396 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 13 1 14 7 8 ar 15 7 12 1 16 8 9 ar 17 8 18 1 18 9 10 1 19 10 11 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 11 25 1 25 12 23 1 26 13 24 1 27 25 26 1 28 25 27 1 @MOLECULE ZINC36377990 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1514 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0671 3 H1 0.4989 -0.3706 -0.8963 H 1 <0> 0.0942 4 C3 -1.4430 -0.5635 0.0854 C.3 1 <0> 0.1013 5 H2 -2.1635 0.2536 0.0478 H 1 <0> 0.0656 6 C4 -1.5461 -1.3047 1.4495 C.3 1 <0> -0.1326 7 C5 -0.4591 -0.6260 2.2807 C.3 1 <0> -0.0321 8 H3 -0.7827 0.3731 2.5725 H 1 <0> 0.0851 9 C6 0.7021 -0.5297 1.2447 C.3 1 <0> -0.1250 10 H4 1.1006 -1.5249 1.0474 H 1 <0> 0.0988 11 C7 1.7772 0.3216 1.8856 C.3 1 <0> 0.2690 12 H5 1.3580 1.2750 2.2072 H 1 <0> 0.0927 13 O1 2.2509 -0.4203 3.0252 O.3 1 <0> -0.2947 14 C8 1.4098 -1.1861 3.7346 C.2 1 <0> 0.2156 15 C9 0.0784 -1.3529 3.4653 C.2 1 <0> -0.3214 16 C10 -0.7499 -2.1855 4.2554 C.2 1 <0> 0.5328 17 O2 -0.2862 -2.7680 5.2176 O.2 1 <0> -0.5286 18 O3 -2.0538 -2.3332 3.9414 O.3 1 <0> -0.3493 19 C11 -2.8307 -3.1886 4.7821 C.3 1 <0> 0.0347 20 O4 2.8450 0.5419 0.9618 O.3 1 <0> -0.3299 21 C12 3.8553 1.4309 1.4424 C.3 1 <0> 0.2209 22 H6 3.3887 2.3389 1.8243 H 1 <0> 0.0599 23 C13 4.8071 1.7886 0.2979 C.3 1 <0> 0.0655 24 H7 4.2567 2.3129 -0.4833 H 1 <0> 0.0698 25 C14 5.9210 2.6930 0.8344 C.3 1 <0> 0.0788 26 H8 5.4898 3.6255 1.1986 H 1 <0> 0.0783 27 C15 6.6368 1.9761 1.9833 C.3 1 <0> 0.0902 28 H9 7.3948 2.6346 2.4074 H 1 <0> 0.0731 29 C16 5.6142 1.6112 3.0627 C.3 1 <0> 0.1120 30 H10 5.1708 2.5216 3.4660 H 1 <0> 0.0777 31 O5 4.5899 0.7954 2.4905 O.3 1 <0> -0.3514 32 C17 6.3113 0.8419 4.1866 C.3 1 <0> 0.0910 33 O6 5.3834 0.6029 5.2468 O.3 1 <0> -0.5666 34 O7 7.2582 0.7872 1.4910 O.3 1 <0> -0.5279 35 O8 6.8538 2.9739 -0.2111 O.3 1 <0> -0.5469 36 O9 5.3777 0.5938 -0.2397 O.3 1 <0> -0.5208 37 O10 -1.6791 -1.4754 -0.9892 O.3 1 <0> -0.5635 38 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0627 39 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.0648 40 H13 -0.5289 1.8773 0.9072 H 1 <0> 0.0566 41 H14 -2.5276 -1.1532 1.8988 H 1 <0> 0.0847 42 H15 -1.3344 -2.3672 1.3294 H 1 <0> 0.0814 43 H16 1.8093 -1.7021 4.5951 H 1 <0> 0.1870 44 H17 -3.8582 -3.2189 4.4194 H 1 <0> 0.1000 45 H18 -2.4098 -4.1939 4.7658 H 1 <0> 0.0593 46 H19 -2.8168 -2.8054 5.8024 H 1 <0> 0.0591 47 H20 6.6772 -0.1102 3.8025 H 1 <0> 0.0691 48 H21 7.1496 1.4284 4.5627 H 1 <0> 0.0619 49 H22 5.7577 0.1183 5.9952 H 1 <0> 0.3829 50 H23 7.9158 0.9444 0.7997 H 1 <0> 0.3844 51 H24 6.4655 3.4228 -0.9745 H 1 <0> 0.3863 52 H25 4.7273 -0.0279 -0.5939 H 1 <0> 0.3811 53 H26 -2.5666 -1.8593 -0.9914 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 15 1 16 7 9 1 17 9 10 1 18 9 11 1 19 11 12 1 20 11 13 1 21 11 20 1 22 13 14 1 23 14 15 2 24 14 43 1 25 15 16 1 26 16 17 2 27 16 18 1 28 18 19 1 29 19 44 1 30 19 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 47 1 50 32 48 1 51 33 49 1 52 34 50 1 53 35 51 1 54 36 52 1 55 37 53 1 @MOLECULE ZINC05276435 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9875 1.6324 0.3648 C.3 1 <0> -0.1445 2 C2 0.8724 0.1135 0.3548 C.3 1 <0> -0.0432 3 C3 -0.5748 -0.2927 0.6537 C.3 1 <0> -0.1095 4 C4 -0.9742 0.1410 2.0626 C.3 1 <0> -0.1193 5 C5 -0.0337 -0.4768 3.0974 C.3 1 <0> -0.1192 6 C6 1.4080 -0.0533 2.8030 C.3 1 <0> -0.1144 7 C7 1.7881 -0.5252 1.4027 C.3 1 <0> -0.0734 8 H1 1.6342 -1.6163 1.3608 H 1 <0> 0.0631 9 C8 3.2585 -0.2489 1.1146 C.3 1 <0> -0.1144 10 C9 3.6337 -0.7750 -0.2784 C.3 1 <0> -0.1105 11 C10 2.7331 -0.0878 -1.3022 C.3 1 <0> -0.0661 12 H2 2.8651 1.0018 -1.1540 H 1 <0> 0.0723 13 C11 1.2790 -0.4538 -1.0107 C.3 1 <0> -0.0721 14 H3 1.2072 -1.5443 -0.8753 H 1 <0> 0.0736 15 C12 0.3419 -0.0427 -2.1277 C.3 1 <0> -0.1085 16 C13 0.7296 -0.6460 -3.4866 C.3 1 <0> -0.1008 17 C14 2.0813 -1.3032 -3.4250 C.3 1 <0> -0.1017 18 C15 3.0829 -0.3581 -2.7244 C.3 1 <0> -0.0653 19 H4 3.0403 0.6201 -3.2579 H 1 <0> 0.0826 20 C16 4.3995 -0.9687 -3.0958 C.2 1 <0> -0.0649 21 C17 4.2309 -1.5312 -4.3104 C.2 1 <0> -0.2499 22 C18 2.8248 -1.4021 -4.7550 C.2 1 <0> 0.3891 23 O1 2.3643 -1.3782 -5.8720 O.2 1 <0> -0.4331 24 C19 2.0304 -2.7128 -2.8295 C.3 1 <0> -0.1366 25 H5 2.0158 1.9203 0.1459 H 1 <0> 0.0574 26 H6 0.3239 2.0520 -0.3913 H 1 <0> 0.0545 27 H7 0.7052 2.0117 1.3469 H 1 <0> 0.0579 28 H8 -1.2374 0.1847 -0.0707 H 1 <0> 0.0633 29 H9 -0.6689 -1.3758 0.5646 H 1 <0> 0.0599 30 H10 -0.9603 1.2248 2.1498 H 1 <0> 0.0632 31 H11 -1.9945 -0.2069 2.2631 H 1 <0> 0.0561 32 H12 -0.3141 -0.1361 4.0943 H 1 <0> 0.0595 33 H13 -0.1068 -1.5639 3.0529 H 1 <0> 0.0596 34 H14 1.5048 1.0237 2.8928 H 1 <0> 0.0647 35 H15 2.0709 -0.5288 3.5332 H 1 <0> 0.0576 36 H16 3.4641 0.8179 1.1669 H 1 <0> 0.0634 37 H17 3.8739 -0.7611 1.8596 H 1 <0> 0.0602 38 H18 4.6756 -0.5354 -0.4864 H 1 <0> 0.0646 39 H19 3.4843 -1.8515 -0.3133 H 1 <0> 0.0647 40 H20 -0.6808 -0.3582 -1.8803 H 1 <0> 0.0670 41 H21 0.3309 1.0509 -2.2208 H 1 <0> 0.0615 42 H22 -0.0270 -1.3825 -3.7896 H 1 <0> 0.0685 43 H23 0.7403 0.1474 -4.2474 H 1 <0> 0.0656 44 H24 5.3017 -0.9580 -2.5090 H 1 <0> 0.1510 45 H25 5.0153 -2.0123 -4.8775 H 1 <0> 0.1426 46 H26 1.4994 -3.3766 -3.5119 H 1 <0> 0.0613 47 H27 3.0454 -3.0812 -2.6806 H 1 <0> 0.0656 48 H28 1.5102 -2.6842 -1.8721 H 1 <0> 0.0770 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 9 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 1 26 10 38 1 27 10 39 1 28 11 12 1 29 11 18 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 22 1 40 17 18 1 41 17 24 1 42 18 19 1 43 18 20 1 44 20 21 2 45 20 44 1 46 21 22 1 47 21 45 1 48 22 23 2 49 24 46 1 50 24 47 1 51 24 48 1 @MOLECULE ZINC00157142 16 16 0 0 0 SMALL USER_CHARGES 2-(4-chlorophenyl)acetonitrile @ATOM 1 C1 -0.3597 2.7789 1.8184 C.ar 1 <0> -0.0926 2 C2 -1.0101 3.2279 2.9523 C.ar 1 <0> -0.1093 3 C3 -2.0123 2.4636 3.5229 C.ar 1 <0> -0.0295 4 C4 -2.3667 1.2529 2.9547 C.ar 1 <0> -0.1093 5 C5 -1.7194 0.8077 1.8175 C.ar 1 <0> -0.0927 6 C6 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0914 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0175 8 C8 -0.7246 1.5734 -1.1845 C.1 1 <0> 0.2031 9 N1 -1.2741 1.9498 -2.1049 N.1 1 <0> -0.4246 10 Cl1 -2.8253 3.0237 4.9508 Cl 1 <0> -0.0649 11 H1 0.4257 3.3734 1.3755 H 1 <0> 0.1371 12 H2 -0.7330 4.1730 3.3954 H 1 <0> 0.1373 13 H3 -3.1492 0.6560 3.3994 H 1 <0> 0.1373 14 H4 -1.9962 -0.1372 1.3737 H 1 <0> 0.1371 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1224 16 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1224 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 3 @MOLECULE ZINC30320708 23 22 0 0 0 SMALL USER_CHARGES [(2R,3S)-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate @ATOM 1 C1 -2.9753 3.1449 1.4609 C.3 1 <0> 0.1440 2 C2 -1.5857 2.5063 1.4166 C.3 1 <0> 0.1265 3 H1 -0.8061 3.2273 1.7036 H 1 <0> 0.0743 4 C3 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0462 5 H2 -1.3341 2.7282 -0.7474 H 1 <0> 0.0908 6 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3217 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4194 8 C5 1.2804 1.9746 0.0004 C.3 1 <0> 0.0278 9 O2 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5847 10 O3 -2.3822 1.0378 -0.3297 O.3 1 <0> -0.5494 11 O4 -1.5150 1.4522 2.3788 O.3 1 <0> -0.5562 12 O5 -3.1692 3.7762 2.7282 O.3 1 <0> -0.7545 13 P1 -4.5242 4.5505 3.1240 P.3 1 <0> 2.1354 14 O6 -4.8141 5.5878 2.1090 O.2 1 <0> -1.1675 15 O7 -5.7441 3.5014 3.1829 O.3 1 <0> -1.2000 16 O8 -4.3439 5.2453 4.5651 O.3 1 <0> -1.1810 17 H3 -3.0598 3.8950 0.6608 H 1 <0> 0.0492 18 H4 -3.7406 2.3680 1.3173 H 1 <0> 0.0545 19 H5 1.3215 2.6125 -0.8948 H 1 <0> 0.0795 20 H6 1.3387 2.6030 0.9014 H 1 <0> 0.0848 21 H7 3.4110 1.4417 -0.0229 H 1 <0> 0.4088 22 H8 -2.3701 0.5287 -1.3047 H 1 <0> 0.3966 23 H9 -0.5867 0.8732 2.4931 H 1 <0> 0.3727 @BOND 1 1 2 1 2 1 12 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 21 1 17 10 22 1 18 11 23 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 @MOLECULE ZINC00403237 14 14 0 0 0 SMALL USER_CHARGES 2,5-dichlorobenzene-1,4-diol @ATOM 1 C1 1.1662 2.4392 0.0040 C.ar 1 <0> -0.1111 2 C2 1.1474 3.8256 0.0117 C.ar 1 <0> 0.1226 3 C3 -0.0638 4.5031 0.0265 C.ar 1 <0> -0.0467 4 C4 -1.2515 3.7957 0.0326 C.ar 1 <0> -0.1111 5 C5 -1.2327 2.4093 0.0210 C.ar 1 <0> 0.1226 6 C6 -0.0215 1.7317 0.0116 C.ar 1 <0> -0.0467 7 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0386 8 O1 -2.4012 1.7133 0.0228 O.3 1 <0> -0.4801 9 Cl2 -0.0873 6.2389 0.0367 Cl 1 <0> -0.0386 10 O2 2.3159 4.5216 0.0052 O.3 1 <0> -0.4801 11 H1 2.1087 1.9120 -0.0075 H 1 <0> 0.1550 12 H2 -2.1940 4.3229 0.0438 H 1 <0> 0.1551 13 H3 -2.7350 1.5073 0.9067 H 1 <0> 0.3988 14 H4 2.6460 4.7276 -0.8801 H 1 <0> 0.3989 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 13 1 14 10 14 1 @MOLECULE ZINC00334493 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1577 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1092 3 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.1577 4 C4 -1.3961 -2.0365 0.2537 C.2 1 <0> 0.4891 5 O1 -0.3304 -2.6283 0.2289 O.co2 1 <0> -0.6660 6 O2 -2.4371 -2.6602 0.3717 O.co2 1 <0> -0.7549 7 C5 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.5452 8 O3 1.6038 -1.1787 -1.2823 O.co2 1 <0> -0.6915 9 O4 0.0714 -0.1980 -2.3544 O.co2 1 <0> -0.7588 10 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4891 11 O5 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6660 12 O6 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7548 13 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0469 14 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0246 15 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.0502 16 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0246 17 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0469 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 7 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 2 12 4 6 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 12 1 @MOLECULE ZINC01529229 31 30 0 0 0 SMALL USER_CHARGES decanoic acid @ATOM 1 C1 7.3169 11.0245 -0.0086 C.3 1 <0> -0.1530 2 C2 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1262 3 C3 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1207 4 C4 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1211 5 C5 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1194 6 C6 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1195 7 C7 2.7554 5.0768 0.0030 C.3 1 <0> -0.1199 8 C8 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0989 9 C9 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 10 C10 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4568 11 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 12 H1 6.8090 11.4123 -0.8917 H 1 <0> 0.0526 13 H2 6.8260 11.4027 0.8882 H 1 <0> 0.0526 14 H3 8.3578 11.3478 -0.0168 H 1 <0> 0.0513 15 H4 7.7653 9.1080 0.8669 H 1 <0> 0.0600 16 H5 7.7483 9.1175 -0.9130 H 1 <0> 0.0600 17 H6 5.2886 9.4297 -0.8878 H 1 <0> 0.0597 18 H7 5.3056 9.4201 0.8920 H 1 <0> 0.0597 19 H8 6.2449 7.1254 0.8707 H 1 <0> 0.0601 20 H9 6.2279 7.1350 -0.9091 H 1 <0> 0.0601 21 H10 3.7681 7.4471 -0.8840 H 1 <0> 0.0588 22 H11 3.7851 7.4376 0.8959 H 1 <0> 0.0588 23 H12 4.7244 5.1428 0.8746 H 1 <0> 0.0596 24 H13 4.7074 5.1524 -0.9053 H 1 <0> 0.0596 25 H14 2.2476 5.4646 -0.8801 H 1 <0> 0.0554 26 H15 2.2646 5.4550 0.8998 H 1 <0> 0.0554 27 H16 3.2039 3.1603 0.8785 H 1 <0> 0.0584 28 H17 3.1869 3.1698 -0.9014 H 1 <0> 0.0584 29 H18 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 30 H19 0.7441 3.4725 0.9036 H 1 <0> 0.0612 31 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 23 1 19 6 24 1 20 7 8 1 21 7 25 1 22 7 26 1 23 8 9 1 24 8 27 1 25 8 28 1 26 9 10 1 27 9 29 1 28 9 30 1 29 10 11 2 30 10 31 1 @MOLECULE ZINC00002216 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6409 0.2697 1.1605 C.ar 1 <0> -0.1053 2 C2 1.8276 0.9794 1.1670 C.ar 1 <0> -0.0911 3 C3 2.3809 1.4153 -0.0261 C.ar 1 <0> 0.0524 4 C4 1.7399 1.1371 -1.2302 C.ar 1 <0> 0.1181 5 C5 0.5513 0.4257 -1.2306 C.ar 1 <0> -0.1276 6 C6 0.0037 -0.0069 -0.0356 C.ar 1 <0> -0.0143 7 Cl1 -1.4859 -0.8984 -0.0377 Cl 1 <0> -0.0497 8 O1 2.2792 1.5634 -2.4035 O.3 1 <0> -0.4836 9 O2 3.5477 2.1138 -0.0209 O.3 1 <0> -0.2359 10 C7 3.4812 3.4679 -0.1180 C.ar 1 <0> 0.1430 11 C8 2.2494 4.1059 -0.1010 C.ar 1 <0> -0.1652 12 C9 2.1838 5.4822 -0.1993 C.ar 1 <0> -0.0647 13 C10 3.3456 6.2252 -0.3148 C.ar 1 <0> -0.0565 14 C11 4.5754 5.5917 -0.3326 C.ar 1 <0> -0.0661 15 C12 4.6461 4.2150 -0.2287 C.ar 1 <0> -0.0524 16 Cl2 6.1896 3.4206 -0.2439 Cl 1 <0> -0.0396 17 Cl3 3.2597 7.9547 -0.4382 Cl 1 <0> -0.0530 18 H1 0.2131 -0.0733 2.0909 H 1 <0> 0.1484 19 H2 2.3230 1.1944 2.1023 H 1 <0> 0.1499 20 H3 0.0519 0.2090 -2.1634 H 1 <0> 0.1503 21 H4 2.8879 0.9310 -2.8093 H 1 <0> 0.4014 22 H5 1.3422 3.5268 -0.0112 H 1 <0> 0.1432 23 H6 1.2249 5.9789 -0.1864 H 1 <0> 0.1450 24 H7 5.4809 6.1734 -0.4232 H 1 <0> 0.1534 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 8 21 1 14 9 10 1 15 10 15 ar 16 10 11 ar 17 11 12 ar 18 11 22 1 19 12 13 ar 20 12 23 1 21 13 14 ar 22 13 17 1 23 14 15 ar 24 14 24 1 25 15 16 1 @MOLECULE ZINC00895129 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2103 2 N1 -1.3058 1.7418 0.0180 N.pl3 1 <0> -0.5624 3 H1 -1.5930 2.6683 0.0241 H 1 <0> 0.4300 4 C2 -2.1202 0.6420 0.0160 C.2 1 <0> 0.3097 5 C3 -1.2706 -0.4701 0.0058 C.2 1 <0> -0.1485 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4223 7 C4 -1.8465 -1.7621 0.0016 C.2 1 <0> 0.5946 8 N3 -3.1941 -1.8640 0.0077 N.am 1 <0> -0.6571 9 C5 -3.9692 -0.7427 0.0176 C.2 1 <0> 0.6589 10 N4 -3.4463 0.4631 0.0216 N.2 1 <0> -0.5849 11 N5 -5.3349 -0.8768 0.0236 N.pl3 1 <0> -0.8172 12 O1 -1.1447 -2.7590 -0.0077 O.2 1 <0> -0.5062 13 H2 0.8596 1.9297 0.0042 H 1 <0> 0.2266 14 H3 -5.7355 -1.7602 0.0208 H 1 <0> 0.4182 15 H4 -3.6119 -2.7394 0.0047 H 1 <0> 0.4202 16 H5 -5.8996 -0.0882 0.0307 H 1 <0> 0.4299 @BOND 1 1 6 2 2 1 13 1 3 1 2 1 4 2 3 1 5 2 4 1 6 4 5 2 7 4 10 1 8 5 7 1 9 5 6 1 10 7 12 2 11 7 8 am 12 8 9 1 13 8 15 1 14 9 10 2 15 9 11 1 16 11 14 1 17 11 16 1 @MOLECULE ZINC00403272 26 27 0 0 0 SMALL USER_CHARGES (1S,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol @ATOM 1 C1 6.0448 3.5963 -0.4285 C.ar 1 <0> -0.1174 2 C2 5.4033 3.3460 0.7719 C.ar 1 <0> -0.1215 3 C3 4.2110 2.6533 0.7892 C.ar 1 <0> -0.1024 4 C4 3.6507 2.2033 -0.4097 C.ar 1 <0> -0.0537 5 C5 4.3077 2.4545 -1.6177 C.ar 1 <0> -0.1003 6 C6 5.4963 3.1539 -1.6196 C.ar 1 <0> -0.1216 7 C7 2.3775 1.4628 -0.3997 C.2 1 <0> -0.0603 8 C8 1.2467 2.0735 0.0013 C.2 1 <0> -0.0982 9 C9 -0.0160 1.3275 0.0093 C.2 1 <0> -0.0910 10 C10 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1953 11 C11 1.3115 -0.7466 -0.0111 C.3 1 <0> 0.1058 12 H1 1.1627 -1.7346 -0.4467 H 1 <0> 0.0693 13 C12 2.3404 0.0226 -0.8386 C.3 1 <0> 0.1525 14 H2 3.3248 -0.4240 -0.6985 H 1 <0> 0.0753 15 O1 1.9833 -0.0434 -2.2207 O.3 1 <0> -0.5460 16 O2 1.7899 -0.8881 1.3279 O.3 1 <0> -0.5510 17 H3 6.9783 4.1392 -0.4359 H 1 <0> 0.1225 18 H4 5.8374 3.6944 1.6974 H 1 <0> 0.1242 19 H5 3.7111 2.4594 1.7268 H 1 <0> 0.1240 20 H6 3.8833 2.1057 -2.5475 H 1 <0> 0.1269 21 H7 6.0025 3.3533 -2.5526 H 1 <0> 0.1240 22 H8 1.2694 3.1065 0.3156 H 1 <0> 0.1257 23 H9 -0.9576 1.8564 0.0167 H 1 <0> 0.1242 24 H10 -0.9274 -0.5540 0.0059 H 1 <0> 0.1206 25 H11 1.9460 -0.9425 -2.5748 H 1 <0> 0.3805 26 H12 1.1908 -1.3749 1.9103 H 1 <0> 0.3832 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 22 1 17 9 10 2 18 9 23 1 19 10 11 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 16 1 24 13 14 1 25 13 15 1 26 15 25 1 27 16 26 1 @MOLECULE ZINC00403273 26 27 0 0 0 SMALL USER_CHARGES (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol @ATOM 1 C1 -2.0070 6.8871 -1.4975 C.ar 1 <0> -0.1197 2 C2 -2.4563 5.6348 -1.8784 C.ar 1 <0> -0.1206 3 C3 -1.6086 4.5484 -1.8242 C.ar 1 <0> -0.0988 4 C4 -0.2925 4.7146 -1.3837 C.ar 1 <0> -0.0357 5 C5 0.1526 5.9817 -0.9961 C.ar 1 <0> -0.1006 6 C6 -0.7052 7.0596 -1.0607 C.ar 1 <0> -0.1208 7 C7 0.6190 3.5591 -1.3224 C.2 1 <0> -0.0508 8 C8 0.9833 2.9299 -2.4538 C.2 1 <0> -0.1229 9 C9 1.8695 1.7646 -2.3855 C.2 1 <0> -0.0890 10 C10 2.0317 1.1196 -1.2335 C.2 1 <0> -0.2052 11 C11 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1062 12 H1 1.8367 1.2454 0.8842 H 1 <0> 0.0680 13 C12 1.1422 3.0826 0.0077 C.3 1 <0> 0.1524 14 H2 2.1149 3.5370 0.1958 H 1 <0> 0.0814 15 O1 0.2319 3.4662 1.0403 O.3 1 <0> -0.5393 16 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5421 17 H3 -2.6755 7.7341 -1.5417 H 1 <0> 0.1212 18 H4 -3.4735 5.5080 -2.2185 H 1 <0> 0.1227 19 H5 -1.9609 3.5715 -2.1211 H 1 <0> 0.1214 20 H6 1.1668 6.1169 -0.6504 H 1 <0> 0.1185 21 H7 -0.3615 8.0400 -0.7658 H 1 <0> 0.1223 22 H8 0.6244 3.2824 -3.4095 H 1 <0> 0.1279 23 H9 2.3910 1.4298 -3.2701 H 1 <0> 0.1250 24 H10 2.7013 0.2739 -1.1812 H 1 <0> 0.1230 25 H11 0.5087 3.1995 1.9277 H 1 <0> 0.3785 26 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3770 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 22 1 17 9 10 2 18 9 23 1 19 10 11 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 16 1 24 13 14 1 25 13 15 1 26 15 25 1 27 16 26 1 @MOLECULE ZINC00002215 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3783 0.0096 C.ar 1 <0> -0.1145 2 C2 1.1753 2.0872 0.0020 C.ar 1 <0> 0.1378 3 C3 2.3852 1.4070 -0.0132 C.ar 1 <0> -0.0532 4 C4 2.4001 0.0244 -0.0207 C.ar 1 <0> -0.0757 5 C5 1.2102 -0.6809 -0.0136 C.ar 1 <0> -0.0323 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0134 7 Cl1 -1.4897 -0.8919 0.0121 Cl 1 <0> -0.0297 8 Cl2 1.2313 -2.4168 -0.0237 Cl 1 <0> -0.0295 9 Cl3 3.8789 2.2916 -0.0232 Cl 1 <0> -0.0320 10 O1 1.1589 3.4465 0.0091 O.3 1 <0> -0.4779 11 H1 -0.9589 1.9059 0.0260 H 1 <0> 0.1601 12 H2 3.3413 -0.5051 -0.0326 H 1 <0> 0.1590 13 H3 1.1623 3.8353 0.8944 H 1 <0> 0.4013 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 13 1 @MOLECULE ZINC05784598 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0339 2.1898 0.0777 C.ar 1 <0> -0.0985 2 C2 0.9274 3.2453 0.0764 C.ar 1 <0> -0.1308 3 C3 2.2904 2.9988 0.0932 C.ar 1 <0> 0.0648 4 C4 2.7573 1.6876 0.1114 C.ar 1 <0> 0.0789 5 C5 1.8569 0.6350 0.1126 C.ar 1 <0> -0.1273 6 C6 0.4975 0.8879 0.0957 C.ar 1 <0> -0.0607 7 C7 -0.4807 -0.2585 0.0969 C.3 1 <0> -0.0647 8 C8 -0.7965 -0.6610 -1.3450 C.3 1 <0> 0.0293 9 H1 0.1316 -0.8821 -1.8721 H 1 <0> 0.0779 10 C9 -1.6771 -1.8839 -1.3438 C.2 1 <0> 0.4916 11 O1 -2.8153 -1.8160 -1.7755 O.co2 1 <0> -0.6786 12 O2 -1.2514 -2.9413 -0.9111 O.co2 1 <0> -0.6864 13 O3 -1.4732 0.4126 -2.0019 O.3 1 <0> -0.3257 14 C10 -1.2883 0.5298 -3.3334 C.2 1 <0> 0.4864 15 O4 -0.5716 -0.2591 -3.9197 O.2 1 <0> -0.5004 16 C11 -1.9295 1.5723 -4.0490 C.2 1 <0> -0.1746 17 C12 -1.8551 1.6111 -5.3974 C.2 1 <0> -0.0227 18 C13 -1.3547 0.4455 -6.1395 C.ar 1 <0> -0.0612 19 C14 -1.8198 -0.8374 -5.8280 C.ar 1 <0> -0.0340 20 C15 -1.3492 -1.9281 -6.5252 C.ar 1 <0> -0.1328 21 C16 -0.4136 -1.7589 -7.5374 C.ar 1 <0> 0.0886 22 C17 0.0547 -0.4840 -7.8537 C.ar 1 <0> 0.0631 23 C18 -0.4160 0.6157 -7.1639 C.ar 1 <0> -0.1123 24 O5 0.9709 -0.3232 -8.8457 O.3 1 <0> -0.4877 25 O6 0.0471 -2.8383 -8.2209 O.3 1 <0> -0.4877 26 O7 4.0945 1.4406 0.1276 O.3 1 <0> -0.4882 27 O8 3.1705 4.0356 0.0916 O.3 1 <0> -0.4895 28 H2 -1.0286 2.3834 0.0690 H 1 <0> 0.1332 29 H3 0.5626 4.2617 0.0619 H 1 <0> 0.1303 30 H4 2.2165 -0.3833 0.1267 H 1 <0> 0.1343 31 H5 -0.0449 -1.1073 0.6239 H 1 <0> 0.0980 32 H6 -1.3989 0.0479 0.5980 H 1 <0> 0.0822 33 H7 -2.4774 2.3355 -3.5163 H 1 <0> 0.1441 34 H8 -2.1632 2.4987 -5.9299 H 1 <0> 0.1445 35 H9 -2.5471 -0.9721 -5.0411 H 1 <0> 0.1299 36 H10 -1.7084 -2.9176 -6.2837 H 1 <0> 0.1334 37 H11 -0.0574 1.6040 -7.4110 H 1 <0> 0.1305 38 H12 0.5830 -0.1827 -9.7204 H 1 <0> 0.3787 39 H13 -0.4723 -3.0573 -9.0066 H 1 <0> 0.3815 40 H14 4.4723 1.3781 1.0155 H 1 <0> 0.3823 41 H15 3.4158 4.3447 0.9744 H 1 <0> 0.3804 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 14 1 22 14 15 2 23 14 16 1 24 16 17 2 25 16 33 1 26 17 18 1 27 17 34 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 35 1 32 20 21 ar 33 20 36 1 34 21 22 ar 35 21 25 1 36 22 23 ar 37 22 24 1 38 23 37 1 39 24 38 1 40 25 39 1 41 26 40 1 42 27 41 1 @MOLECULE ZINC00897727 35 37 0 0 0 SMALL USER_CHARGES 2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3,5,7-triol @ATOM 1 C1 -0.3730 3.0046 3.5885 C.3 1 <0> 0.0177 2 O1 -1.1092 3.2996 2.3997 O.3 1 <0> -0.2952 3 C2 -0.5706 2.8862 1.2214 C.ar 1 <0> 0.0964 4 C3 0.6368 2.2134 1.2116 C.ar 1 <0> -0.1227 5 C4 1.1867 1.7900 0.0003 C.ar 1 <0> -0.1239 6 C5 0.5151 2.0477 -1.1959 C.ar 1 <0> -0.0516 7 C6 -0.6862 2.7242 -1.1804 C.ar 1 <0> -0.1822 8 C7 -1.2360 3.1403 0.0238 C.ar 1 <0> 0.1848 9 O2 -2.4229 3.8018 0.0347 O.3 1 <0> -0.4856 10 C8 2.4783 1.0693 -0.0154 C.2 1 <0> 0.2454 11 C9 2.4690 -0.3337 0.0911 C.2 1 <0> 0.0743 12 C10 3.6806 -0.9893 0.0689 C.2 1 <0> -0.0059 13 C11 4.8174 -0.1619 -0.0482 C.ar 1 <0> -0.1604 14 C12 6.1178 -0.6979 -0.0757 C.ar 1 <0> 0.2617 15 C13 7.1918 0.1402 -0.1899 C.ar 1 <0> -0.2428 16 C14 7.0075 1.5213 -0.2798 C.ar 1 <0> 0.2975 17 C15 5.7447 2.0718 -0.2553 C.ar 1 <0> -0.2842 18 C16 4.6213 1.2391 -0.1385 C.ar 1 <0> 0.1684 19 O3 3.4988 1.7107 -0.1142 O.3 1 <0> -0.0203 20 O4 8.0894 2.3343 -0.3931 O.3 1 <0> -0.4762 21 O5 6.3051 -2.0397 0.0112 O.3 1 <0> -0.4852 22 O6 1.3017 -1.0207 0.2063 O.3 1 <0> -0.4612 23 H1 -0.9173 3.3918 4.4624 H 1 <0> 0.1128 24 H2 0.6177 3.4795 3.5336 H 1 <0> 0.0577 25 H3 -0.2527 1.9154 3.6845 H 1 <0> 0.0584 26 H4 1.1535 2.0154 2.1390 H 1 <0> 0.1430 27 H5 0.9388 1.7211 -2.1341 H 1 <0> 0.1372 28 H6 -1.2023 2.9272 -2.1071 H 1 <0> 0.1536 29 H7 -2.9491 4.0030 -0.9101 H 1 <0> 0.4482 30 H8 3.7554 -2.0643 0.1420 H 1 <0> 0.1951 31 H9 8.1909 -0.2694 -0.2112 H 1 <0> 0.1674 32 H10 5.6198 3.1422 -0.3254 H 1 <0> 0.1710 33 H11 7.9538 3.4236 -0.4645 H 1 <0> 0.4652 34 H12 7.3233 -2.4555 -0.0106 H 1 <0> 0.4733 35 H13 1.3149 -2.1175 0.2885 H 1 <0> 0.4681 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 27 1 14 7 8 ar 15 7 28 1 16 8 9 1 17 9 29 1 18 10 19 2 19 10 11 1 20 11 12 2 21 11 22 1 22 12 13 1 23 12 30 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 21 1 28 15 16 ar 29 15 31 1 30 16 17 ar 31 16 20 1 32 17 18 ar 33 17 32 1 34 18 19 1 35 20 33 1 36 21 34 1 37 22 35 1 @MOLECULE ZINC00967723 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3622 0.0095 C.ar 1 <0> -0.1432 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0906 3 C3 2.3863 1.4357 -0.0130 C.ar 1 <0> -0.1302 4 C4 2.4292 0.0462 -0.0209 C.ar 1 <0> 0.1162 5 C5 1.2239 -0.6809 -0.0133 C.ar 1 <0> -0.1186 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0631 7 C7 1.6010 -2.0969 -0.0246 C.2 1 <0> 0.0102 8 C8 2.9503 -2.1456 -0.0377 C.2 1 <0> 0.2338 9 N1 3.4606 -0.8698 -0.0357 N.pl3 1 <0> -0.5951 10 H1 4.4045 -0.6467 -0.0435 H 1 <0> 0.4187 11 O1 3.6916 -3.2843 -0.0502 O.3 1 <0> -0.4591 12 O2 0.7504 -3.1633 -0.0222 O.3 1 <0> -0.4603 13 H2 -0.9613 1.8851 0.0259 H 1 <0> 0.1268 14 H3 1.1389 3.1630 0.0078 H 1 <0> 0.1297 15 H4 3.3035 2.0059 -0.0191 H 1 <0> 0.1251 16 H5 -0.9246 -0.5586 0.0075 H 1 <0> 0.1261 17 H6 3.8977 -3.6097 -0.9372 H 1 <0> 0.3943 18 H7 0.4967 -3.4661 -0.9048 H 1 <0> 0.3792 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 12 1 15 8 9 1 16 8 11 1 17 9 10 1 18 11 17 1 19 12 18 1 @MOLECULE ZINC00404794 14 14 0 0 0 SMALL USER_CHARGES 2-chlorobenzene-1,4-diol @ATOM 1 C1 0.0413 -2.0854 1.1913 C.ar 1 <0> -0.1245 2 C2 0.0229 -0.7037 1.1987 C.ar 1 <0> -0.1159 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1074 4 C4 -0.0057 -0.6918 -1.2039 C.ar 1 <0> -0.0485 5 C5 0.0184 -2.0736 -1.2110 C.ar 1 <0> -0.1245 6 C6 0.0388 -2.7728 -0.0130 C.ar 1 <0> 0.1111 7 O1 0.0559 -4.1325 -0.0197 O.3 1 <0> -0.4932 8 Cl1 -0.0391 0.1837 -2.7026 Cl 1 <0> -0.0487 9 O2 -0.0164 1.3559 0.0095 O.3 1 <0> -0.4859 10 H1 0.0572 -2.6300 2.1237 H 1 <0> 0.1414 11 H2 0.0245 -0.1687 2.1369 H 1 <0> 0.1449 12 H3 0.0161 -2.6090 -2.1489 H 1 <0> 0.1447 13 H4 -0.8224 -4.5369 -0.0135 H 1 <0> 0.3964 14 H5 0.8616 1.7612 0.0033 H 1 <0> 0.3953 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 9 14 1 @MOLECULE ZINC04726635 52 52 0 0 0 SMALL USER_CHARGES 11-(3-pentyloxiran-2-yl)undec-9-enoic acid @ATOM 1 C1 6.1575 2.6654 -3.7077 C.3 1 <0> -0.1547 2 C2 5.4912 2.4315 -2.3505 C.3 1 <0> -0.1249 3 C3 4.1675 1.6913 -2.5529 C.3 1 <0> -0.1222 4 C4 3.5012 1.4574 -1.1956 C.3 1 <0> -0.1172 5 C5 2.1776 0.7172 -1.3980 C.3 1 <0> -0.1092 6 C6 1.5113 0.4833 -0.0408 C.3 1 <0> -0.0112 7 H1 2.1887 0.3616 0.8045 H 1 <0> 0.1218 8 C7 0.1951 -0.2964 -0.0176 C.3 1 <0> -0.0006 9 H2 -0.0023 -0.9358 0.8428 H 1 <0> 0.1220 10 O1 0.2523 1.1147 0.2005 O.3 1 <0> -0.3516 11 C8 -0.3652 -0.7892 -1.3533 C.3 1 <0> -0.0888 12 C9 -1.6252 -1.5789 -1.1088 C.2 1 <0> -0.1694 13 C10 -2.7230 -1.2780 -1.7573 C.2 1 <0> -0.1427 14 C11 -2.6873 -0.2592 -2.8671 C.3 1 <0> -0.1043 15 C12 -3.2919 -0.8652 -4.1353 C.3 1 <0> -0.1131 16 C13 -3.2557 0.1692 -5.2621 C.3 1 <0> -0.1196 17 C14 -3.8602 -0.4368 -6.5303 C.3 1 <0> -0.1190 18 C15 -3.8240 0.5975 -7.6571 C.3 1 <0> -0.1199 19 C16 -4.4285 -0.0085 -8.9253 C.3 1 <0> -0.0988 20 C17 -4.3923 1.0259 -10.0521 C.3 1 <0> -0.1582 21 C18 -4.9877 0.4290 -11.3012 C.2 1 <0> 0.4568 22 O2 -5.3989 -0.7071 -11.2912 O.co2 1 <0> -0.6426 23 H3 5.4991 3.2639 -4.3374 H 1 <0> 0.0546 24 H4 7.1005 3.1928 -3.5635 H 1 <0> 0.0527 25 H5 6.3476 1.7062 -4.1893 H 1 <0> 0.0540 26 H6 5.3011 3.3907 -1.8689 H 1 <0> 0.0601 27 H7 6.1496 1.8331 -1.7208 H 1 <0> 0.0600 28 H8 4.3576 0.7321 -3.0344 H 1 <0> 0.0634 29 H9 3.5092 2.2898 -3.1825 H 1 <0> 0.0634 30 H10 3.3111 2.4166 -0.7141 H 1 <0> 0.0633 31 H11 4.1596 0.8589 -0.5660 H 1 <0> 0.0640 32 H12 2.3677 -0.2420 -1.8796 H 1 <0> 0.0816 33 H13 1.5192 1.3157 -2.0277 H 1 <0> 0.0750 34 H14 -0.5903 0.0660 -1.9906 H 1 <0> 0.0900 35 H15 0.3721 -1.4243 -1.8445 H 1 <0> 0.0878 36 H16 -1.6232 -2.3929 -0.3991 H 1 <0> 0.1107 37 H17 -3.6536 -1.7601 -1.4964 H 1 <0> 0.1106 38 H18 -3.2634 0.6183 -2.5735 H 1 <0> 0.0698 39 H19 -1.6548 0.0319 -3.0601 H 1 <0> 0.0741 40 H20 -2.7158 -1.7427 -4.4290 H 1 <0> 0.0619 41 H21 -4.3244 -1.1563 -3.9424 H 1 <0> 0.0618 42 H22 -3.8318 1.0466 -4.9685 H 1 <0> 0.0597 43 H23 -2.2231 0.4603 -5.4551 H 1 <0> 0.0592 44 H24 -3.2841 -1.3143 -6.8239 H 1 <0> 0.0599 45 H25 -4.8927 -0.7280 -6.3373 H 1 <0> 0.0600 46 H26 -4.4001 1.4750 -7.3634 H 1 <0> 0.0555 47 H27 -2.7915 0.8886 -7.8500 H 1 <0> 0.0554 48 H28 -3.8524 -0.8860 -9.2189 H 1 <0> 0.0584 49 H29 -5.4610 -0.2996 -8.7323 H 1 <0> 0.0584 50 H30 -4.9684 1.9034 -9.7584 H 1 <0> 0.0612 51 H31 -3.3598 1.3170 -10.2450 H 1 <0> 0.0611 52 O3 -5.0614 1.1595 -12.4249 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 2 27 12 36 1 28 13 14 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 @MOLECULE ZINC04726636 52 52 0 0 0 SMALL USER_CHARGES 11-(3-pentyloxiran-2-yl)undec-9-enoic acid @ATOM 1 C1 -5.1745 0.5008 3.8193 C.3 1 <0> -0.1538 2 C2 -3.8548 0.0095 3.2212 C.3 1 <0> -0.1264 3 C3 -3.4160 0.9591 2.1046 C.3 1 <0> -0.1205 4 C4 -2.0963 0.4678 1.5065 C.3 1 <0> -0.1189 5 C5 -1.6575 1.4174 0.3900 C.3 1 <0> -0.1080 6 C6 -0.3378 0.9261 -0.2082 C.3 1 <0> -0.0120 7 H1 -0.1732 -0.1507 -0.1702 H 1 <0> 0.1229 8 C7 0.2345 1.6932 -1.4019 C.3 1 <0> 0.0012 9 H2 -0.3260 2.5529 -1.7692 H 1 <0> 0.1218 10 O1 0.8033 1.7786 -0.0939 O.3 1 <0> -0.3515 11 C8 0.9989 0.8965 -2.4611 C.3 1 <0> -0.0906 12 C9 1.3703 1.8067 -3.6033 C.2 1 <0> -0.1693 13 C10 2.6131 1.8703 -4.0127 C.2 1 <0> -0.1422 14 C11 3.6383 0.9139 -3.4602 C.3 1 <0> -0.1048 15 C12 4.3435 0.1993 -4.6148 C.3 1 <0> -0.1132 16 C13 5.3843 -0.7718 -4.0538 C.3 1 <0> -0.1197 17 C14 6.0895 -1.4863 -5.2084 C.3 1 <0> -0.1190 18 C15 7.1303 -2.4574 -4.6475 C.3 1 <0> -0.1200 19 C16 7.8355 -3.1720 -5.8020 C.3 1 <0> -0.0988 20 C17 8.8764 -4.1430 -5.2411 C.3 1 <0> -0.1583 21 C18 9.5710 -4.8469 -6.3783 C.2 1 <0> 0.4569 22 O2 9.2649 -4.5974 -7.5202 O.co2 1 <0> -0.6426 23 H3 -5.4871 -0.1757 4.6148 H 1 <0> 0.0533 24 H4 -5.0381 1.5025 4.2270 H 1 <0> 0.0530 25 H5 -5.9386 0.5257 3.0424 H 1 <0> 0.0534 26 H6 -3.9912 -0.9921 2.8135 H 1 <0> 0.0616 27 H7 -3.0907 -0.0154 3.9981 H 1 <0> 0.0610 28 H8 -3.2796 1.9608 2.5123 H 1 <0> 0.0614 29 H9 -4.1801 0.9840 1.3277 H 1 <0> 0.0625 30 H10 -2.2327 -0.5338 1.0988 H 1 <0> 0.0660 31 H11 -1.3322 0.4429 2.2834 H 1 <0> 0.0644 32 H12 -1.5211 2.4191 0.7976 H 1 <0> 0.0729 33 H13 -2.4216 1.4423 -0.3870 H 1 <0> 0.0802 34 H14 1.9041 0.4799 -2.0194 H 1 <0> 0.0901 35 H15 0.3696 0.0872 -2.8314 H 1 <0> 0.0878 36 H16 0.6119 2.4066 -4.0844 H 1 <0> 0.1110 37 H17 2.9029 2.6082 -4.7461 H 1 <0> 0.1109 38 H18 4.3715 1.4666 -2.8729 H 1 <0> 0.0700 39 H19 3.1441 0.1784 -2.8254 H 1 <0> 0.0743 40 H20 3.6102 -0.3535 -5.2020 H 1 <0> 0.0619 41 H21 4.8376 0.9347 -5.2496 H 1 <0> 0.0619 42 H22 6.1176 -0.2190 -3.4666 H 1 <0> 0.0598 43 H23 4.8901 -1.5072 -3.4190 H 1 <0> 0.0593 44 H24 5.3562 -2.0391 -5.7957 H 1 <0> 0.0600 45 H25 6.5837 -0.7509 -5.8432 H 1 <0> 0.0600 46 H26 7.8636 -1.9047 -4.0602 H 1 <0> 0.0556 47 H27 6.6362 -3.1928 -4.0126 H 1 <0> 0.0555 48 H28 7.1023 -3.7247 -6.3893 H 1 <0> 0.0584 49 H29 8.3297 -2.4365 -6.4369 H 1 <0> 0.0584 50 H30 9.6097 -3.5903 -4.6538 H 1 <0> 0.0612 51 H31 8.3822 -4.8785 -4.6063 H 1 <0> 0.0612 52 O3 10.5297 -5.7509 -6.1226 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 2 27 12 36 1 28 13 14 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 @MOLECULE ZINC04726637 52 52 0 0 0 SMALL USER_CHARGES 11-(3-pentyloxiran-2-yl)undec-9-enoic acid @ATOM 1 C1 -0.9853 0.3687 -4.7600 C.3 1 <0> -0.1539 2 C2 -1.5225 1.0712 -3.5115 C.3 1 <0> -0.1263 3 C3 -0.7656 0.5713 -2.2794 C.3 1 <0> -0.1207 4 C4 -1.3028 1.2738 -1.0309 C.3 1 <0> -0.1187 5 C5 -0.5458 0.7738 0.2011 C.3 1 <0> -0.1084 6 C6 -1.0831 1.4764 1.4496 C.3 1 <0> -0.0098 7 H1 -1.4787 2.4801 1.2942 H 1 <0> 0.1231 8 C7 -0.3987 1.1787 2.7853 C.3 1 <0> -0.0006 9 H2 0.4389 0.4813 2.7825 H 1 <0> 0.1232 10 O1 -1.6945 0.6683 2.4572 O.3 1 <0> -0.3548 11 C8 -0.3174 2.3098 3.8124 C.3 1 <0> -0.0895 12 C9 0.4938 1.8544 4.9980 C.2 1 <0> -0.1671 13 C10 1.5013 2.5780 5.4191 C.2 1 <0> -0.1440 14 C11 1.7460 3.9438 4.8309 C.3 1 <0> -0.1041 15 C12 1.8274 4.9767 5.9566 C.3 1 <0> -0.1143 16 C13 2.0759 6.3633 5.3594 C.3 1 <0> -0.1192 17 C14 2.1573 7.3963 6.4851 C.3 1 <0> -0.1196 18 C15 2.4058 8.7829 5.8880 C.3 1 <0> -0.1197 19 C16 2.4872 9.8158 7.0137 C.3 1 <0> -0.0991 20 C17 2.7357 11.2024 6.4165 C.3 1 <0> -0.1582 21 C18 2.8159 12.2199 7.5253 C.2 1 <0> 0.4567 22 O2 2.6875 11.8717 8.6752 O.co2 1 <0> -0.6426 23 H3 -1.5246 0.7248 -5.6377 H 1 <0> 0.0533 24 H4 0.0764 0.5883 -4.8719 H 1 <0> 0.0538 25 H5 -1.1250 -0.7077 -4.6597 H 1 <0> 0.0528 26 H6 -2.5843 0.8515 -3.3995 H 1 <0> 0.0606 27 H7 -1.3828 2.1475 -3.6117 H 1 <0> 0.0620 28 H8 0.2962 0.7909 -2.3914 H 1 <0> 0.0631 29 H9 -0.9053 -0.5051 -2.1791 H 1 <0> 0.0612 30 H10 -2.3645 1.0541 -0.9189 H 1 <0> 0.0639 31 H11 -1.1631 2.3501 -1.1312 H 1 <0> 0.0665 32 H12 -0.6856 -0.3025 0.3014 H 1 <0> 0.0728 33 H13 0.5159 0.9935 0.0891 H 1 <0> 0.0811 34 H14 0.1587 3.1790 3.3586 H 1 <0> 0.0963 35 H15 -1.3224 2.5758 4.1402 H 1 <0> 0.0809 36 H16 0.2445 0.9315 5.5004 H 1 <0> 0.1096 37 H17 2.1566 2.1959 6.1878 H 1 <0> 0.1109 38 H18 2.6836 3.9373 4.2751 H 1 <0> 0.0709 39 H19 0.9273 4.2021 4.1593 H 1 <0> 0.0745 40 H20 0.8898 4.9832 6.5124 H 1 <0> 0.0618 41 H21 2.6461 4.7184 6.6283 H 1 <0> 0.0621 42 H22 3.0135 6.3569 4.8037 H 1 <0> 0.0600 43 H23 1.2572 6.6217 4.6878 H 1 <0> 0.0594 44 H24 1.2197 7.4027 7.0409 H 1 <0> 0.0599 45 H25 2.9760 7.1380 7.1568 H 1 <0> 0.0600 46 H26 3.3434 8.7764 5.3322 H 1 <0> 0.0556 47 H27 1.5871 9.0412 5.2163 H 1 <0> 0.0555 48 H28 1.5496 9.8223 7.5694 H 1 <0> 0.0584 49 H29 3.3059 9.5575 7.6853 H 1 <0> 0.0584 50 H30 3.6733 11.1960 5.8608 H 1 <0> 0.0612 51 H31 1.9170 11.4608 5.7449 H 1 <0> 0.0612 52 O3 3.0299 13.5129 7.2355 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 2 27 12 36 1 28 13 14 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 @MOLECULE ZINC03844006 49 52 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 3.3420 3.5967 -2.2449 C.3 1 <0> -0.1613 2 C2 3.3150 2.2082 -1.5982 C.3 1 <0> -0.0436 3 C3 3.9684 1.3799 -2.6773 C.3 1 <0> -0.1066 4 C4 4.5999 0.0984 -2.1342 C.3 1 <0> -0.1628 5 C5 5.5605 0.5244 -1.0466 C.2 1 <0> 0.3647 6 O1 6.7318 0.2393 -1.0978 O.2 1 <0> -0.4571 7 C6 5.0050 1.3137 0.1037 C.3 1 <0> -0.1639 8 C7 4.0806 2.4503 -0.3356 C.3 1 <0> -0.0527 9 H1 4.7377 3.3000 -0.5433 H 1 <0> 0.0699 10 C8 3.2843 2.8356 0.9110 C.3 1 <0> -0.1153 11 C9 1.7772 2.7557 0.7998 C.3 1 <0> -0.1108 12 C10 1.4422 1.5452 -0.0783 C.3 1 <0> -0.0628 13 H2 2.0883 0.7065 0.2265 H 1 <0> 0.0756 14 C11 1.8275 1.9718 -1.4936 C.3 1 <0> -0.0703 15 H3 1.3858 2.9536 -1.6780 H 1 <0> 0.0797 16 C12 1.2579 1.0069 -2.5214 C.3 1 <0> -0.1089 17 C13 -0.2723 0.9469 -2.4955 C.3 1 <0> -0.1023 18 C14 -0.8342 1.5377 -1.2202 C.3 1 <0> -0.1085 19 C15 0.0265 1.1118 -0.0179 C.3 1 <0> -0.0715 20 H4 0.0389 -0.0005 -0.0194 H 1 <0> 0.0649 21 C16 -0.8435 1.5044 1.1684 C.3 1 <0> -0.1090 22 C17 -2.2685 1.1190 0.6821 C.3 1 <0> -0.1779 23 C18 -2.1713 0.9105 -0.8254 C.2 1 <0> 0.3716 24 O2 -2.9611 0.3783 -1.5549 O.2 1 <0> -0.4314 25 C19 -1.0419 3.0488 -1.3267 C.3 1 <0> -0.1370 26 H5 4.3755 3.8964 -2.4188 H 1 <0> 0.0515 27 H6 2.8080 3.5657 -3.1946 H 1 <0> 0.0554 28 H7 2.8619 4.3160 -1.5814 H 1 <0> 0.0560 29 H8 4.7646 1.9765 -3.1369 H 1 <0> 0.0643 30 H9 3.2579 1.1198 -3.4485 H 1 <0> 0.0892 31 H10 5.0788 -0.3761 -2.8728 H 1 <0> 0.0790 32 H11 3.8282 -0.5536 -1.7273 H 1 <0> 0.0976 33 H12 5.7562 1.7300 0.6159 H 1 <0> 0.0774 34 H13 4.4511 0.6412 0.7667 H 1 <0> 0.1006 35 H14 3.5607 3.8576 1.1882 H 1 <0> 0.0601 36 H15 3.6051 2.1854 1.7291 H 1 <0> 0.0636 37 H16 1.3905 3.6695 0.3405 H 1 <0> 0.0647 38 H17 1.3352 2.6376 1.7924 H 1 <0> 0.0698 39 H18 1.5635 1.3317 -3.5279 H 1 <0> 0.0650 40 H19 1.6695 0.0071 -2.3560 H 1 <0> 0.0640 41 H20 -0.6759 1.4824 -3.3649 H 1 <0> 0.0668 42 H21 -0.5904 -0.1028 -2.5852 H 1 <0> 0.0646 43 H22 -0.5651 0.9355 2.0546 H 1 <0> 0.0773 44 H23 -0.7784 2.5735 1.3641 H 1 <0> 0.0790 45 H24 -2.9067 1.8567 0.9022 H 1 <0> 0.0913 46 H25 -2.5966 0.2040 1.1694 H 1 <0> 0.0922 47 H26 -0.0746 3.5509 -1.3062 H 1 <0> 0.0758 48 H27 -1.5518 3.2805 -2.2619 H 1 <0> 0.0613 49 H28 -1.6474 3.3924 -0.4880 H 1 <0> 0.0612 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC00332752 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.ar 1 <0> -0.0719 2 C2 1.1668 2.0970 0.0022 C.ar 1 <0> -0.1621 3 C3 2.3803 1.4181 -0.0135 C.ar 1 <0> 0.0845 4 C4 2.4040 0.0278 -0.0217 C.ar 1 <0> -0.1621 5 C5 1.2254 -0.6827 -0.0142 C.ar 1 <0> -0.0719 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1403 7 C7 -1.2616 -0.7598 0.0105 C.2 1 <0> 0.5192 8 O1 -2.3302 -0.1645 0.0243 O.co2 1 <0> -0.6869 9 O2 -1.2429 -1.9830 0.0038 O.co2 1 <0> -0.6870 10 O3 3.5446 2.1144 -0.0213 O.3 1 <0> -0.5035 11 H1 -0.9589 1.9228 0.0260 H 1 <0> 0.1309 12 H2 1.1531 3.1769 0.0081 H 1 <0> 0.1198 13 H3 3.3488 -0.4952 -0.0342 H 1 <0> 0.1198 14 H4 1.2447 -1.7625 -0.0213 H 1 <0> 0.1309 15 H5 3.8909 2.3116 0.8597 H 1 <0> 0.3806 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 15 1 @MOLECULE ZINC03844007 49 52 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 -1.3392 0.5095 3.9514 C.3 1 <0> -0.1452 2 C2 -0.6147 1.8257 3.6907 C.3 1 <0> -0.0466 3 C3 0.3631 2.1125 4.8380 C.3 1 <0> -0.1085 4 C4 -0.3778 2.2486 6.1668 C.3 1 <0> -0.1622 5 C5 -1.4967 3.2535 6.0223 C.2 1 <0> 0.3587 6 O1 -1.6384 4.1451 6.8257 O.2 1 <0> -0.4572 7 C6 -2.4361 3.1204 4.8441 C.3 1 <0> -0.1580 8 C7 -1.5945 3.0010 3.5723 C.3 1 <0> -0.0698 9 H1 -1.0019 3.9245 3.4681 H 1 <0> 0.0706 10 C8 -2.5006 2.8829 2.3529 C.3 1 <0> -0.1143 11 C9 -1.6667 2.7819 1.0631 C.3 1 <0> -0.1099 12 C10 -0.7839 1.5535 1.2066 C.3 1 <0> -0.0716 13 H2 -1.4617 0.7158 1.4599 H 1 <0> 0.0712 14 C11 0.1733 1.7710 2.3850 C.3 1 <0> -0.0755 15 H3 0.6421 2.7584 2.2773 H 1 <0> 0.0730 16 C12 1.2723 0.7229 2.3312 C.3 1 <0> -0.1093 17 C13 2.2282 1.0860 1.1767 C.3 1 <0> -0.1044 18 C14 1.4437 1.6077 -0.0031 C.3 1 <0> -0.1146 19 C15 -0.0130 1.1060 0.0081 C.3 1 <0> -0.0674 20 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0733 21 C16 -0.5117 1.5689 -1.3692 C.3 1 <0> -0.1127 22 C17 0.7218 1.3146 -2.2795 C.3 1 <0> -0.1790 23 C18 1.9131 1.0962 -1.3532 C.2 1 <0> 0.3746 24 O2 2.9850 0.6265 -1.6187 O.2 1 <0> -0.4323 25 C19 1.5171 3.1353 -0.0556 C.3 1 <0> -0.1410 26 H5 -0.6112 -0.2990 4.0177 H 1 <0> 0.0604 27 H6 -1.8920 0.5784 4.8882 H 1 <0> 0.0559 28 H7 -2.0323 0.3083 3.1345 H 1 <0> 0.0624 29 H8 1.0804 1.2925 4.9092 H 1 <0> 0.0789 30 H9 0.9014 3.0376 4.6238 H 1 <0> 0.0674 31 H10 -0.7536 1.3605 6.4314 H 1 <0> 0.0917 32 H11 0.3223 2.6029 6.9331 H 1 <0> 0.0885 33 H12 -3.0086 2.3094 4.9643 H 1 <0> 0.0922 34 H13 -3.0594 4.0173 4.7830 H 1 <0> 0.0882 35 H14 -3.1333 2.0025 2.4375 H 1 <0> 0.0667 36 H15 -3.1347 3.7693 2.2883 H 1 <0> 0.0645 37 H16 -2.3328 2.6690 0.2096 H 1 <0> 0.0694 38 H17 -1.0624 3.6789 0.9532 H 1 <0> 0.0663 39 H18 0.8409 -0.2632 2.1496 H 1 <0> 0.0645 40 H19 1.8254 0.7095 3.2703 H 1 <0> 0.0693 41 H20 2.7916 0.1964 0.8817 H 1 <0> 0.0674 42 H21 2.9334 1.8496 1.5177 H 1 <0> 0.0685 43 H22 -1.3537 0.9540 -1.6964 H 1 <0> 0.0746 44 H23 -0.7897 2.6186 -1.3682 H 1 <0> 0.0814 45 H24 0.8668 2.1061 -2.8732 H 1 <0> 0.0912 46 H25 0.5563 0.4269 -2.8890 H 1 <0> 0.0917 47 H26 1.0175 3.5533 0.8184 H 1 <0> 0.0754 48 H27 2.5610 3.4489 -0.0620 H 1 <0> 0.0591 49 H28 1.0250 3.4918 -0.9605 H 1 <0> 0.0625 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC03844008 49 52 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 -0.6285 0.2853 -2.2669 C.3 1 <0> -0.1491 2 C2 -0.6814 1.4789 -1.3098 C.3 1 <0> -0.0531 3 C3 -0.0453 2.6858 -1.9847 C.3 1 <0> -0.1025 4 C4 -0.7955 3.0245 -3.2767 C.3 1 <0> -0.1623 5 C5 -2.2808 3.0972 -3.0226 C.2 1 <0> 0.3571 6 O1 -2.9302 4.0230 -3.4526 O.2 1 <0> -0.4595 7 C6 -2.9535 1.9969 -2.2230 C.3 1 <0> -0.1555 8 C7 -2.1325 1.8002 -0.9497 C.3 1 <0> -0.0740 9 H1 -2.1471 2.7547 -0.3994 H 1 <0> 0.0741 10 C8 -2.7172 0.7259 -0.0427 C.3 1 <0> -0.1133 11 C9 -2.0290 0.8101 1.3292 C.3 1 <0> -0.1112 12 C10 -0.7220 1.5794 1.1790 C.3 1 <0> -0.0697 13 H2 -0.9916 2.6342 0.9671 H 1 <0> 0.0686 14 C11 0.0569 1.0705 -0.0347 C.3 1 <0> -0.0704 15 H3 0.0685 -0.0197 -0.0311 H 1 <0> 0.0821 16 C12 1.4840 1.5978 -0.0079 C.3 1 <0> -0.1083 17 C13 2.2682 1.0427 1.1883 C.3 1 <0> -0.1026 18 C14 1.3417 0.6296 2.3029 C.3 1 <0> -0.1115 19 C15 0.1358 1.5846 2.4065 C.3 1 <0> -0.0702 20 H4 0.5142 2.6169 2.5692 H 1 <0> 0.0727 21 C16 -0.5146 1.1169 3.7184 C.3 1 <0> -0.1133 22 C17 0.7177 0.8261 4.6200 C.3 1 <0> -0.1785 23 C18 1.9303 0.7724 3.6976 C.2 1 <0> 0.3733 24 O2 3.0927 0.8290 3.9886 O.2 1 <0> -0.4324 25 C19 0.9216 -0.8330 2.1524 C.3 1 <0> -0.1418 26 H5 -1.1121 -0.5742 -1.8029 H 1 <0> 0.0600 27 H6 -1.1466 0.5381 -3.1920 H 1 <0> 0.0565 28 H7 0.4109 0.0422 -2.4874 H 1 <0> 0.0590 29 H8 -0.0786 3.5426 -1.3081 H 1 <0> 0.0684 30 H9 0.9980 2.4632 -2.2232 H 1 <0> 0.0806 31 H10 -0.4939 3.9166 -3.6132 H 1 <0> 0.0768 32 H11 -0.5846 2.2842 -4.0461 H 1 <0> 0.1007 33 H12 -2.9875 1.1605 -2.7700 H 1 <0> 0.0936 34 H13 -3.9665 2.3223 -1.9515 H 1 <0> 0.0881 35 H14 -2.5712 -0.2633 -0.4662 H 1 <0> 0.0690 36 H15 -3.7880 0.9065 0.0884 H 1 <0> 0.0648 37 H16 -1.8323 -0.1963 1.6906 H 1 <0> 0.0676 38 H17 -2.6836 1.3306 2.0264 H 1 <0> 0.0658 39 H18 1.9962 1.3110 -0.9325 H 1 <0> 0.0666 40 H19 1.4692 2.6905 0.0485 H 1 <0> 0.0631 41 H20 2.8648 0.1806 0.8647 H 1 <0> 0.0667 42 H21 2.9625 1.8114 1.5532 H 1 <0> 0.0648 43 H22 -1.1191 1.9178 4.1503 H 1 <0> 0.0741 44 H23 -1.1167 0.2248 3.5755 H 1 <0> 0.0826 45 H24 0.8131 1.5540 5.2990 H 1 <0> 0.0837 46 H25 0.5900 -0.1295 5.1271 H 1 <0> 0.0995 47 H26 1.8095 -1.4582 2.0582 H 1 <0> 0.0598 48 H27 0.3527 -1.1398 3.0300 H 1 <0> 0.0623 49 H28 0.3032 -0.9436 1.2616 H 1 <0> 0.0774 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC03844009 49 52 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 -0.4727 4.9240 -0.8658 C.3 1 <0> -0.1578 2 C2 -0.2058 3.5966 -1.5679 C.3 1 <0> -0.0305 3 C3 -1.4614 2.7871 -1.3070 C.3 1 <0> -0.1069 4 C4 -1.4697 1.9956 -0.0130 C.3 1 <0> -0.1603 5 C5 -0.1743 1.2021 0.0099 C.2 1 <0> 0.3668 6 O1 -0.1638 -0.0035 0.0038 O.2 1 <0> -0.4515 7 C6 1.0873 2.0177 0.0340 C.3 1 <0> -0.1570 8 C7 1.0843 3.1311 -1.0025 C.3 1 <0> -0.0687 9 H1 1.3603 3.9857 -0.3799 H 1 <0> 0.0596 10 C8 2.3264 3.0121 -1.8650 C.3 1 <0> -0.1120 11 C9 2.0617 3.1017 -3.3693 C.3 1 <0> -0.1131 12 C10 1.1840 4.3428 -3.5337 C.3 1 <0> -0.0670 13 H2 1.5651 5.1192 -2.8465 H 1 <0> 0.0732 14 C11 -0.2092 3.9218 -3.0549 C.3 1 <0> -0.0766 15 H3 -0.4627 2.9792 -3.5538 H 1 <0> 0.0732 16 C12 -1.2197 4.9733 -3.4890 C.3 1 <0> -0.1060 17 C13 -1.4059 4.9107 -5.0186 C.3 1 <0> -0.1066 18 C14 -0.1286 4.4584 -5.7030 C.3 1 <0> -0.1111 19 C15 1.1064 4.9182 -4.9010 C.3 1 <0> -0.0701 20 H4 1.0281 6.0212 -4.7902 H 1 <0> 0.0675 21 C16 2.2512 4.6750 -5.8853 C.3 1 <0> -0.1098 22 C17 1.6241 5.1231 -7.2364 C.3 1 <0> -0.1776 23 C18 0.1188 5.1947 -7.0187 C.2 1 <0> 0.3710 24 O2 -0.7120 5.7111 -7.7164 O.2 1 <0> -0.4332 25 C19 -0.1366 2.9564 -5.9990 C.3 1 <0> -0.1367 26 H5 0.3397 5.6183 -1.0804 H 1 <0> 0.0553 27 H6 -1.4128 5.3425 -1.2251 H 1 <0> 0.0620 28 H7 -0.5356 4.7598 0.2099 H 1 <0> 0.0526 29 H8 -2.3128 3.4701 -1.3059 H 1 <0> 0.0775 30 H9 -1.6048 2.0918 -2.1382 H 1 <0> 0.0635 31 H10 -2.2652 1.3898 0.0021 H 1 <0> 0.0806 32 H11 -1.5156 2.6649 0.8445 H 1 <0> 0.0952 33 H12 1.1896 2.4469 0.9314 H 1 <0> 0.0884 34 H13 1.9399 1.3628 -0.1466 H 1 <0> 0.0913 35 H14 3.0067 3.8159 -1.5927 H 1 <0> 0.0629 36 H15 2.8082 2.0581 -1.6641 H 1 <0> 0.0645 37 H16 3.0033 3.2159 -3.8982 H 1 <0> 0.0710 38 H17 1.5382 2.2113 -3.7042 H 1 <0> 0.0686 39 H18 -0.8593 5.9731 -3.2277 H 1 <0> 0.0645 40 H19 -2.1812 4.7927 -3.0055 H 1 <0> 0.0681 41 H20 -1.6871 5.9101 -5.3816 H 1 <0> 0.0663 42 H21 -2.2243 4.2220 -5.2562 H 1 <0> 0.0675 43 H22 3.1058 5.3052 -5.6355 H 1 <0> 0.0772 44 H23 2.5293 3.6249 -5.9150 H 1 <0> 0.0811 45 H24 1.8551 4.4591 -7.9476 H 1 <0> 0.0920 46 H25 2.0074 6.1052 -7.5130 H 1 <0> 0.0926 47 H26 -0.0144 2.4021 -5.0685 H 1 <0> 0.0758 48 H27 -1.0840 2.6826 -6.4633 H 1 <0> 0.0612 49 H28 0.6829 2.7152 -6.6760 H 1 <0> 0.0614 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC00156868 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0339 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3499 3 C2 -1.1897 -0.6319 0.0100 C.2 1 <0> 0.5067 4 O2 -2.2173 0.0157 0.0233 O.2 1 <0> -0.5031 5 C3 -1.2470 -2.1081 0.0026 C.ar 1 <0> -0.1291 6 C4 -0.0678 -2.8556 -0.0069 C.ar 1 <0> -0.0621 7 C5 -0.1285 -4.2337 -0.0138 C.ar 1 <0> -0.1335 8 C6 -1.3544 -4.8753 -0.0113 C.ar 1 <0> -0.0825 9 C7 -2.5269 -4.1407 -0.0023 C.ar 1 <0> -0.1314 10 C8 -2.4807 -2.7620 0.0109 C.ar 1 <0> -0.0549 11 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1051 12 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0624 13 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0624 14 H4 0.8897 -2.3560 -0.0092 H 1 <0> 0.1389 15 H5 0.7828 -4.8131 -0.0215 H 1 <0> 0.1333 16 H6 -1.3963 -5.9545 -0.0167 H 1 <0> 0.1312 17 H7 -3.4805 -4.6478 -0.0012 H 1 <0> 0.1345 18 H8 -3.3966 -2.1898 0.0228 H 1 <0> 0.1381 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 14 1 12 7 8 ar 13 7 15 1 14 8 9 ar 15 8 16 1 16 9 10 ar 17 9 17 1 18 10 18 1 @MOLECULE ZINC00031165 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.1568 2 C2 1.1849 2.0698 0.0019 C.ar 1 <0> -0.0405 3 C3 2.3651 1.3426 -0.0133 C.ar 1 <0> -0.2038 4 C4 2.3054 -0.0383 -0.0202 C.ar 1 <0> 0.1052 5 N1 1.1443 -0.6632 -0.0129 N.ar 1 <0> -0.4685 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1300 7 C6 3.6964 2.0488 -0.0227 C.3 1 <0> 0.0903 8 H1 3.5678 3.0703 0.3352 H 1 <0> 0.1465 9 C7 4.2492 2.0747 -1.4493 C.3 1 <0> -0.1371 10 C8 5.6016 2.7933 -1.4539 C.3 1 <0> -0.1389 11 C9 6.5470 2.0873 -0.4778 C.3 1 <0> -0.1494 12 C10 5.9090 2.0609 0.9128 C.3 1 <0> -0.0066 13 N2 4.6331 1.3375 0.8554 N.4 1 <0> -0.5054 14 H2 -0.9552 1.9117 0.0259 H 1 <0> 0.1528 15 H3 1.2009 3.1496 0.0072 H 1 <0> 0.1475 16 H4 3.2203 -0.6121 -0.0320 H 1 <0> 0.1490 17 H5 -0.9294 -0.5505 0.0083 H 1 <0> 0.1719 18 H6 4.3785 1.0536 -1.8082 H 1 <0> 0.0903 19 H7 3.5533 2.6045 -2.0998 H 1 <0> 0.1125 20 H8 6.0260 2.7649 -2.4574 H 1 <0> 0.0975 21 H9 5.4648 3.8294 -1.1439 H 1 <0> 0.0839 22 H10 6.7239 1.0665 -0.8165 H 1 <0> 0.0895 23 H11 7.4935 2.6261 -0.4338 H 1 <0> 0.1148 24 H12 6.5797 1.5591 1.6103 H 1 <0> 0.1366 25 H13 5.7328 3.0822 1.2506 H 1 <0> 0.1323 26 H14 4.2414 1.2752 1.7832 H 1 <0> 0.4315 27 H15 4.7900 0.4080 0.4956 H 1 <0> 0.4245 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 1 13 7 13 1 14 7 9 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 1 22 11 22 1 23 11 23 1 24 12 13 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 @MOLECULE ZINC04623738 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1387 1.7198 -0.3940 C.3 1 <0> -0.1546 2 C2 -0.0915 0.1908 -0.4203 C.3 1 <0> -0.1246 3 C3 -1.4944 -0.3672 -0.1730 C.3 1 <0> -0.1231 4 C4 -1.4472 -1.8963 -0.1994 C.3 1 <0> -0.1124 5 C5 -2.8501 -2.4542 0.0480 C.3 1 <0> -0.1047 6 C6 -2.8036 -3.9603 0.0220 C.2 1 <0> -0.1581 7 C7 -3.3042 -4.6484 1.0180 C.2 1 <0> -0.1547 8 C8 -4.0752 -3.9467 2.1063 C.3 1 <0> -0.1286 9 C9 -5.4455 -4.6077 2.2679 C.3 1 <0> 0.1438 10 H1 -5.9602 -4.6166 1.3071 H 1 <0> 0.1027 11 C10 -6.2627 -3.8317 3.2684 C.2 1 <0> -0.1946 12 C11 -7.4236 -3.2883 2.9026 C.2 1 <0> -0.0985 13 C12 -8.2178 -2.5340 3.8751 C.2 1 <0> -0.1327 14 C13 -9.3927 -1.9841 3.5049 C.2 1 <0> -0.1072 15 C14 -10.1870 -1.2298 4.4773 C.2 1 <0> -0.1310 16 C15 -11.3013 -0.6095 4.0899 C.2 1 <0> -0.1590 17 C16 -11.8249 -0.8051 2.6903 C.3 1 <0> 0.1242 18 H2 -11.2169 -1.5491 2.1756 H 1 <0> 0.1071 19 C17 -11.7585 0.5216 1.9310 C.3 1 <0> -0.1491 20 C18 -12.1720 0.2971 0.4751 C.3 1 <0> -0.0894 21 C19 -12.1057 1.6237 -0.2842 C.3 1 <0> -0.1838 22 C20 -12.5129 1.4026 -1.7182 C.2 1 <0> 0.4876 23 O1 -12.8271 0.2874 -2.0977 O.co2 1 <0> -0.6976 24 O2 -12.5282 2.3390 -2.4989 O.co2 1 <0> -0.7098 25 O3 -13.1803 -1.2541 2.7472 O.3 1 <0> -0.5513 26 O4 -5.2758 -5.9493 2.7297 O.3 1 <0> -0.5556 27 H3 0.8608 2.1173 -0.5702 H 1 <0> 0.0522 28 H4 -0.8138 2.0759 -1.1722 H 1 <0> 0.0548 29 H5 -0.4969 2.0555 0.5793 H 1 <0> 0.0534 30 H6 0.2667 -0.1449 -1.3935 H 1 <0> 0.0600 31 H7 0.5836 -0.1654 0.3579 H 1 <0> 0.0590 32 H8 -1.8526 -0.0315 0.8002 H 1 <0> 0.0613 33 H9 -2.1695 -0.0111 -0.9512 H 1 <0> 0.0634 34 H10 -1.0890 -2.2320 -1.1726 H 1 <0> 0.0612 35 H11 -0.7721 -2.2524 0.5788 H 1 <0> 0.0601 36 H12 -3.2083 -2.1186 1.0212 H 1 <0> 0.0752 37 H13 -3.5252 -2.0981 -0.7302 H 1 <0> 0.0713 38 H14 -2.3574 -4.4724 -0.8177 H 1 <0> 0.1086 39 H15 -3.1644 -5.7185 1.0592 H 1 <0> 0.1123 40 H16 -3.5249 -4.0170 3.0446 H 1 <0> 0.0721 41 H17 -4.2068 -2.8980 1.8400 H 1 <0> 0.0882 42 H18 -5.9078 -3.7159 4.2818 H 1 <0> 0.1130 43 H19 -7.7785 -3.4041 1.8892 H 1 <0> 0.1172 44 H20 -7.8629 -2.4182 4.8885 H 1 <0> 0.1140 45 H21 -9.7476 -2.0999 2.4914 H 1 <0> 0.1237 46 H22 -9.8697 -1.1762 5.5083 H 1 <0> 0.1152 47 H23 -11.8290 0.0332 4.7789 H 1 <0> 0.1165 48 H24 -12.4352 1.2396 2.3943 H 1 <0> 0.0611 49 H25 -10.7401 0.9085 1.9639 H 1 <0> 0.0662 50 H26 -11.4953 -0.4210 0.0118 H 1 <0> 0.0576 51 H27 -13.1905 -0.0899 0.4422 H 1 <0> 0.0661 52 H28 -12.7823 2.3418 0.1791 H 1 <0> 0.0538 53 H29 -11.0872 2.0107 -0.2513 H 1 <0> 0.0534 54 H30 -13.7930 -0.6084 3.1249 H 1 <0> 0.3717 55 H31 -4.8237 -6.0178 3.5817 H 1 <0> 0.3725 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 1 25 9 11 1 26 9 26 1 27 11 12 2 28 11 42 1 29 12 13 1 30 12 43 1 31 13 14 2 32 13 44 1 33 14 15 1 34 14 45 1 35 15 16 2 36 15 46 1 37 16 17 1 38 16 47 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC12358789 27 26 0 0 0 SMALL USER_CHARGES (2Z)-3,7-dimethylocta-2,6-dienal @ATOM 1 C1 1.7328 5.0694 -2.5445 C.3 1 <0> -0.1236 2 C2 2.9881 4.4318 -2.0070 C.2 1 <0> -0.1268 3 C3 2.9106 3.3478 -1.2756 C.2 1 <0> -0.1722 4 C4 1.5644 2.8179 -0.8540 C.3 1 <0> -0.0891 5 C5 1.5377 2.6445 0.6659 C.3 1 <0> -0.1022 6 C6 0.1914 2.1145 1.0875 C.2 1 <0> -0.0303 7 C7 0.0131 0.8024 1.2542 C.2 1 <0> -0.2658 8 C8 1.1244 -0.1212 1.0277 C.2 1 <0> 0.3623 9 O1 0.9623 -1.3140 1.1793 O.2 1 <0> -0.4657 10 C9 -0.9553 3.0656 1.3148 C.3 1 <0> -0.1335 11 C10 4.3324 5.0412 -2.3111 C.3 1 <0> -0.1199 12 H1 1.3115 5.7342 -1.7904 H 1 <0> 0.0669 13 H2 1.9712 5.6417 -3.4410 H 1 <0> 0.0629 14 H3 1.0079 4.2935 -2.7907 H 1 <0> 0.0666 15 H4 3.8116 2.8339 -0.9746 H 1 <0> 0.1108 16 H5 1.3868 1.8548 -1.3327 H 1 <0> 0.0714 17 H6 0.7871 3.5211 -1.1531 H 1 <0> 0.0771 18 H7 1.7152 3.6075 1.1447 H 1 <0> 0.0836 19 H8 2.3149 1.9412 0.9651 H 1 <0> 0.0800 20 H9 -0.9517 0.4226 1.5563 H 1 <0> 0.1297 21 H10 2.0892 0.2586 0.7256 H 1 <0> 0.0966 22 H11 -0.9622 3.3838 2.3573 H 1 <0> 0.0818 23 H12 -0.8382 3.9365 0.6699 H 1 <0> 0.0735 24 H13 -1.8947 2.5644 1.0816 H 1 <0> 0.0729 25 H14 5.1157 4.4461 -1.8415 H 1 <0> 0.0611 26 H15 4.4874 5.0594 -3.3899 H 1 <0> 0.0647 27 H16 4.3665 6.0587 -1.9219 H 1 <0> 0.0674 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 2 16 6 10 1 17 7 8 1 18 7 20 1 19 8 9 2 20 8 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 @MOLECULE ZINC00031164 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3776 0.0096 C.ar 1 <0> -0.1568 2 C2 1.1849 2.0698 0.0019 C.ar 1 <0> -0.0405 3 C3 2.3651 1.3426 -0.0133 C.ar 1 <0> -0.2037 4 C4 2.3054 -0.0383 -0.0202 C.ar 1 <0> 0.1052 5 N1 1.1443 -0.6632 -0.0129 N.ar 1 <0> -0.4685 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1300 7 C6 3.6964 2.0488 -0.0227 C.3 1 <0> 0.0903 8 H1 3.5610 3.0739 -0.3678 H 1 <0> 0.1465 9 C7 4.2770 2.0604 1.3930 C.3 1 <0> -0.1371 10 C8 5.6292 2.7791 1.3785 C.3 1 <0> -0.1388 11 C9 6.5554 2.0830 0.3770 C.3 1 <0> -0.1494 12 C10 5.8904 2.0706 -1.0011 C.3 1 <0> -0.0065 13 N2 4.6157 1.3465 -0.9261 N.4 1 <0> -0.5054 14 H2 -0.9552 1.9117 0.0259 H 1 <0> 0.1528 15 H3 1.2009 3.1496 0.0072 H 1 <0> 0.1475 16 H4 3.2203 -0.6121 -0.0320 H 1 <0> 0.1490 17 H5 -0.9294 -0.5505 0.0083 H 1 <0> 0.1719 18 H6 3.5939 2.5835 2.0622 H 1 <0> 0.1125 19 H7 4.4130 1.0357 1.7390 H 1 <0> 0.0903 20 H8 5.4865 3.8181 1.0817 H 1 <0> 0.0839 21 H9 6.0731 2.7406 2.3732 H 1 <0> 0.0976 22 H10 7.5009 2.6223 0.3201 H 1 <0> 0.1148 23 H11 6.7387 1.0588 0.7019 H 1 <0> 0.0895 24 H12 5.7077 3.0952 -1.3251 H 1 <0> 0.1323 25 H13 6.5472 1.5759 -1.7165 H 1 <0> 0.1365 26 H14 4.7795 0.4134 -0.5788 H 1 <0> 0.4245 27 H15 4.2060 1.2935 -1.8466 H 1 <0> 0.4315 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 6 17 1 12 7 8 1 13 7 13 1 14 7 9 1 15 9 10 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 1 22 11 22 1 23 11 23 1 24 12 13 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 @MOLECULE ZINC00156865 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3934 0.0097 C.ar 1 <0> -0.0753 2 C2 1.1692 2.0958 0.0022 C.ar 1 <0> -0.1291 3 C3 2.3783 1.4194 -0.0135 C.ar 1 <0> -0.0420 4 C4 2.4041 0.0342 -0.0212 C.ar 1 <0> -0.1290 5 C5 1.2252 -0.6802 -0.0133 C.ar 1 <0> -0.0754 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1280 7 C7 -1.2629 -0.7619 0.0105 C.2 1 <0> 0.5192 8 O1 -2.3317 -0.1675 0.0243 O.co2 1 <0> -0.6838 9 O2 -1.2433 -1.9847 0.0038 O.co2 1 <0> -0.6838 10 Cl1 3.8674 2.3115 -0.0241 Cl 1 <0> -0.0951 11 H1 -0.9586 1.9218 0.0260 H 1 <0> 0.1360 12 H2 1.1560 3.1757 0.0081 H 1 <0> 0.1251 13 H3 3.3499 -0.4870 -0.0337 H 1 <0> 0.1251 14 H4 1.2467 -1.7600 -0.0197 H 1 <0> 0.1360 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC04103872 40 42 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-naphthyloxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 5.5830 -3.8243 -5.2362 C.ar 1 <0> -0.1271 2 C2 4.8812 -4.6623 -4.3714 C.ar 1 <0> -0.1062 3 C3 4.0557 -4.1517 -3.4175 C.ar 1 <0> -0.1141 4 C4 3.9060 -2.7589 -3.3001 C.ar 1 <0> -0.0169 5 C5 3.0673 -2.1961 -2.3241 C.ar 1 <0> -0.1488 6 C6 2.9418 -0.8386 -2.2433 C.ar 1 <0> 0.1316 7 C7 3.6463 0.0001 -3.1128 C.ar 1 <0> -0.1695 8 C8 4.4707 -0.5136 -4.0645 C.ar 1 <0> -0.0663 9 C9 4.6194 -1.9068 -4.1800 C.ar 1 <0> -0.0792 10 C10 5.4624 -2.4712 -5.1523 C.ar 1 <0> -0.0951 11 O1 2.1258 -0.2955 -1.3021 O.3 1 <0> -0.2949 12 C11 2.0401 1.1304 -1.2626 C.3 1 <0> 0.2244 13 H1 3.0439 1.5549 -1.2491 H 1 <0> 0.0686 14 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0663 15 H2 1.8408 1.2433 0.8809 H 1 <0> 0.0729 16 C13 1.1461 3.0871 0.0045 C.3 1 <0> 0.0795 17 H3 2.1347 3.5440 0.0476 H 1 <0> 0.0802 18 C14 0.4329 3.5286 -1.2772 C.3 1 <0> 0.0903 19 H4 0.3780 4.6168 -1.3071 H 1 <0> 0.0754 20 C15 1.2190 3.0225 -2.4895 C.3 1 <0> 0.1114 21 H5 2.2121 3.4717 -2.4921 H 1 <0> 0.0802 22 O2 1.3394 1.6003 -2.4176 O.3 1 <0> -0.3619 23 C16 0.4811 3.4079 -3.7732 C.3 1 <0> 0.0896 24 O3 1.2708 3.0389 -4.9056 O.3 1 <0> -0.5684 25 O4 -0.8876 2.9829 -1.3011 O.3 1 <0> -0.5282 26 O5 0.3805 3.4920 1.1412 O.3 1 <0> -0.5459 27 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5212 28 H6 6.2319 -4.2552 -5.9843 H 1 <0> 0.1234 29 H7 4.9944 -5.7327 -4.4594 H 1 <0> 0.1241 30 H8 3.5187 -4.8132 -2.7538 H 1 <0> 0.1280 31 H9 2.5214 -2.8334 -1.6442 H 1 <0> 0.1349 32 H10 3.5344 1.0708 -3.0270 H 1 <0> 0.1299 33 H11 5.0086 0.1461 -4.7292 H 1 <0> 0.1322 34 H12 6.0123 -1.8344 -5.8295 H 1 <0> 0.1270 35 H13 -0.4758 2.8874 -3.8124 H 1 <0> 0.0700 36 H14 0.3101 4.4843 -3.7848 H 1 <0> 0.0646 37 H15 0.8636 3.2540 -5.7559 H 1 <0> 0.3844 38 H16 -1.4409 3.2592 -0.5577 H 1 <0> 0.3854 39 H17 0.7708 3.2385 1.9888 H 1 <0> 0.3872 40 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.3820 @BOND 1 1 10 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 32 1 16 8 9 ar 17 8 33 1 18 9 10 ar 19 10 34 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC06067691 48 51 0 0 0 SMALL USER_CHARGES 3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one @ATOM 1 C1 3.3202 3.3188 -5.9819 C.3 1 <0> -0.1419 2 C2 3.4529 1.8147 -6.2294 C.3 1 <0> -0.1261 3 C3 2.0764 1.1827 -6.2734 C.3 1 <0> -0.0982 4 C4 1.3520 1.5715 -4.9735 C.3 1 <0> -0.1176 5 C5 2.1396 1.1286 -3.7452 C.3 1 <0> -0.0761 6 H1 2.1747 0.0394 -3.7226 H 1 <0> 0.0687 7 C6 1.4348 1.6266 -2.4826 C.3 1 <0> -0.0767 8 H2 1.4205 2.7165 -2.4801 H 1 <0> 0.0719 9 C7 -0.0002 1.0961 -2.4569 C.3 1 <0> -0.1149 10 C8 -0.7051 1.5904 -1.1923 C.3 1 <0> -0.1518 11 C9 0.0470 1.0857 0.0408 C.3 1 <0> 0.1041 12 H3 0.0634 -0.0042 0.0356 H 1 <0> 0.0528 13 C10 1.4814 1.6175 0.0161 C.3 1 <0> -0.1076 14 C11 2.1865 1.1232 -1.2485 C.3 1 <0> -0.0774 15 H4 2.2013 0.0333 -1.2534 H 1 <0> 0.0710 16 C12 3.6216 1.6524 -1.2727 C.3 1 <0> -0.1135 17 C13 4.3269 1.1613 -2.5386 C.3 1 <0> -0.1136 18 C14 3.5766 1.6717 -3.7698 C.3 1 <0> -0.0744 19 H5 3.5587 2.7615 -3.7644 H 1 <0> 0.0839 20 C15 4.2317 1.1553 -5.0377 C.3 1 <0> -0.0776 21 H6 4.1808 0.0673 -5.0783 H 1 <0> 0.0853 22 C16 5.6493 1.6770 -5.3118 C.3 1 <0> -0.1135 23 C17 5.7705 1.5482 -6.8549 C.3 1 <0> -0.1757 24 C18 4.3492 1.5752 -7.4080 C.2 1 <0> 0.3800 25 O1 4.0141 1.4335 -8.5595 O.2 1 <0> -0.4387 26 O2 -0.6116 1.5465 1.2223 O.3 1 <0> -0.5698 27 H7 2.7285 3.4881 -5.0823 H 1 <0> 0.0812 28 H8 4.3109 3.7545 -5.8526 H 1 <0> 0.0626 29 H9 2.8266 3.7851 -6.8346 H 1 <0> 0.0587 30 H10 2.1681 0.0984 -6.3367 H 1 <0> 0.0654 31 H11 1.5227 1.5596 -7.1334 H 1 <0> 0.0692 32 H12 0.3700 1.0987 -4.9572 H 1 <0> 0.0672 33 H13 1.2271 2.6539 -4.9459 H 1 <0> 0.0677 34 H14 -0.5361 1.4555 -3.3355 H 1 <0> 0.0697 35 H15 0.0153 0.0062 -2.4616 H 1 <0> 0.0628 36 H16 -1.7272 1.2121 -1.1745 H 1 <0> 0.0631 37 H17 -0.7208 2.6803 -1.1875 H 1 <0> 0.0700 38 H18 1.4650 2.7074 0.0205 H 1 <0> 0.0692 39 H19 2.0172 1.2585 0.8948 H 1 <0> 0.0686 40 H20 3.6069 2.7423 -1.2648 H 1 <0> 0.0633 41 H21 4.1571 1.2901 -0.3952 H 1 <0> 0.0635 42 H22 5.3496 1.5381 -2.5542 H 1 <0> 0.0653 43 H23 4.3408 0.0715 -2.5474 H 1 <0> 0.0621 44 H24 6.3841 1.0460 -4.8118 H 1 <0> 0.0759 45 H25 5.7579 2.7159 -5.0004 H 1 <0> 0.0792 46 H26 6.2303 0.6899 -7.0826 H 1 <0> 0.0879 47 H27 6.3432 2.3843 -7.2561 H 1 <0> 0.0969 48 H28 -1.5274 1.2470 1.3043 H 1 <0> 0.3778 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 20 1 6 2 24 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 13 1 28 11 26 1 29 13 14 1 30 13 38 1 31 13 39 1 32 14 15 1 33 14 16 1 34 16 17 1 35 16 40 1 36 16 41 1 37 17 18 1 38 17 42 1 39 17 43 1 40 18 19 1 41 18 20 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 2 51 26 48 1 @MOLECULE ZINC04103873 40 42 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-naphthyloxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.1341 -2.1088 0.0025 C.ar 1 <0> -0.1274 2 C2 0.0888 -2.7772 -0.0127 C.ar 1 <0> -0.1068 3 C3 1.2630 -2.0894 -0.0208 C.ar 1 <0> -0.1148 4 C4 1.2458 -0.6838 -0.0135 C.ar 1 <0> -0.0180 5 C5 2.4378 0.0591 -0.0210 C.ar 1 <0> -0.1512 6 C6 2.3829 1.4237 -0.0131 C.ar 1 <0> 0.1308 7 C7 1.1545 2.0921 0.0023 C.ar 1 <0> -0.1673 8 C8 -0.0170 1.4017 0.0097 C.ar 1 <0> -0.0670 9 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0776 10 C10 -1.1895 -0.7489 0.0099 C.ar 1 <0> -0.0952 11 O1 3.5367 2.1413 -0.0207 O.3 1 <0> -0.3314 12 C11 3.4153 3.5651 -0.0119 C.3 1 <0> 0.2133 13 H1 2.8055 3.8727 0.8377 H 1 <0> 0.1143 14 C12 4.8057 4.1954 0.1029 C.3 1 <0> 0.0675 15 H2 5.2966 3.8327 1.0059 H 1 <0> 0.0766 16 C13 5.6365 3.8074 -1.1241 C.3 1 <0> 0.0819 17 H3 5.7732 2.7262 -1.1448 H 1 <0> 0.0855 18 C14 4.8981 4.2548 -2.3893 C.3 1 <0> 0.0932 19 H4 5.4555 3.9337 -3.2692 H 1 <0> 0.0720 20 C15 3.5041 3.6222 -2.4078 C.3 1 <0> 0.1047 21 H5 3.5979 2.5369 -2.4459 H 1 <0> 0.0842 22 O2 2.7958 3.9981 -1.2247 O.3 1 <0> -0.3499 23 C16 2.7380 4.1116 -3.6385 C.3 1 <0> 0.0895 24 O3 1.4828 3.4334 -3.7190 O.3 1 <0> -0.5660 25 O4 4.7777 5.6787 -2.3937 O.3 1 <0> -0.5325 26 O5 6.9116 4.4493 -1.0605 O.3 1 <0> -0.5522 27 O6 4.6816 5.6177 0.1653 O.3 1 <0> -0.5150 28 H6 -2.0516 -2.6785 0.0082 H 1 <0> 0.1231 29 H7 0.1048 -3.8571 -0.0187 H 1 <0> 0.1236 30 H8 2.2032 -2.6207 -0.0330 H 1 <0> 0.1270 31 H9 3.3924 -0.4459 -0.0332 H 1 <0> 0.1327 32 H10 1.1361 3.1719 0.0079 H 1 <0> 0.1360 33 H11 -0.9583 1.9311 0.0171 H 1 <0> 0.1313 34 H12 -2.1445 -0.2447 0.0220 H 1 <0> 0.1267 35 H13 2.5664 5.1849 -3.5565 H 1 <0> 0.0678 36 H14 3.3212 3.9044 -4.5357 H 1 <0> 0.0614 37 H15 0.9424 3.6947 -4.4772 H 1 <0> 0.3822 38 H16 5.6247 6.1451 -2.3782 H 1 <0> 0.3845 39 H17 7.4312 4.2154 -0.2792 H 1 <0> 0.3857 40 H18 4.1622 5.9346 0.9169 H 1 <0> 0.3767 @BOND 1 1 10 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 32 1 16 8 9 ar 17 8 33 1 18 9 10 ar 19 10 34 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC06920384 69 68 0 0 0 SMALL USER_CHARGES docosan-1-ol @ATOM 1 C1 13.6211 24.7320 0.0048 C.3 1 <0> -0.1543 2 C2 13.7625 23.2086 -0.0047 C.3 1 <0> -0.1261 3 C3 12.3734 22.5673 0.0051 C.3 1 <0> -0.1213 4 C4 12.5149 21.0439 -0.0044 C.3 1 <0> -0.1212 5 C5 11.1258 20.4026 0.0054 C.3 1 <0> -0.1207 6 C6 11.2673 18.8792 -0.0041 C.3 1 <0> -0.1206 7 C7 9.8782 18.2380 0.0057 C.3 1 <0> -0.1206 8 C8 10.0197 16.7145 -0.0038 C.3 1 <0> -0.1206 9 C9 8.6306 16.0733 0.0060 C.3 1 <0> -0.1206 10 C10 8.7721 14.5499 -0.0036 C.3 1 <0> -0.1206 11 C11 7.3830 13.9086 0.0063 C.3 1 <0> -0.1206 12 C12 7.5244 12.3852 -0.0033 C.3 1 <0> -0.1205 13 C13 6.1354 11.7439 0.0065 C.3 1 <0> -0.1206 14 C14 6.2768 10.2205 -0.0030 C.3 1 <0> -0.1205 15 C15 4.8877 9.5792 0.0068 C.3 1 <0> -0.1207 16 C16 5.0292 8.0558 -0.0027 C.3 1 <0> -0.1205 17 C17 3.6401 7.4145 0.0071 C.3 1 <0> -0.1209 18 C18 3.7816 5.8911 -0.0024 C.3 1 <0> -0.1204 19 C19 2.3925 5.2499 0.0074 C.3 1 <0> -0.1196 20 C20 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1178 21 C21 1.1449 3.0852 0.0077 C.3 1 <0> -0.1221 22 C22 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0735 23 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5769 24 H1 14.6107 25.1889 -0.0022 H 1 <0> 0.0535 25 H2 13.0674 25.0510 -0.8782 H 1 <0> 0.0533 26 H3 13.0844 25.0415 0.9016 H 1 <0> 0.0533 27 H4 14.3162 22.8896 0.8783 H 1 <0> 0.0602 28 H5 14.2992 22.8991 -0.9015 H 1 <0> 0.0602 29 H6 11.8197 22.8863 -0.8779 H 1 <0> 0.0605 30 H7 11.8367 22.8768 0.9019 H 1 <0> 0.0605 31 H8 13.0686 20.7249 0.8786 H 1 <0> 0.0605 32 H9 13.0516 20.7345 -0.9012 H 1 <0> 0.0605 33 H10 10.5721 20.7216 -0.8776 H 1 <0> 0.0604 34 H11 10.5891 20.7121 0.9022 H 1 <0> 0.0604 35 H12 11.8210 18.5602 0.8789 H 1 <0> 0.0604 36 H13 11.8040 18.5698 -0.9010 H 1 <0> 0.0603 37 H14 9.3245 18.5570 -0.8774 H 1 <0> 0.0603 38 H15 9.3415 18.5474 0.9025 H 1 <0> 0.0603 39 H16 10.5734 16.3955 0.8792 H 1 <0> 0.0603 40 H17 10.5564 16.4051 -0.9007 H 1 <0> 0.0603 41 H18 8.0769 16.3923 -0.8771 H 1 <0> 0.0603 42 H19 8.0939 16.3827 0.9028 H 1 <0> 0.0603 43 H20 9.3258 14.2308 0.8795 H 1 <0> 0.0603 44 H21 9.3088 14.2404 -0.9004 H 1 <0> 0.0603 45 H22 6.8293 14.2276 -0.8768 H 1 <0> 0.0603 46 H23 6.8463 14.2180 0.9031 H 1 <0> 0.0603 47 H24 8.0781 12.0662 0.8798 H 1 <0> 0.0602 48 H25 8.0612 12.0757 -0.9001 H 1 <0> 0.0603 49 H26 5.5817 12.0629 -0.8765 H 1 <0> 0.0603 50 H27 5.5986 12.0534 0.9034 H 1 <0> 0.0603 51 H28 6.8305 9.9015 0.8800 H 1 <0> 0.0603 52 H29 6.8135 9.9110 -0.8998 H 1 <0> 0.0603 53 H30 4.3340 9.8982 -0.8762 H 1 <0> 0.0604 54 H31 4.3510 9.8887 0.9037 H 1 <0> 0.0604 55 H32 5.5829 7.7368 0.8803 H 1 <0> 0.0604 56 H33 5.5659 7.7464 -0.8995 H 1 <0> 0.0604 57 H34 3.0864 7.7336 -0.8759 H 1 <0> 0.0608 58 H35 3.1034 7.7240 0.9039 H 1 <0> 0.0608 59 H36 4.3353 5.5721 0.8806 H 1 <0> 0.0610 60 H37 4.3183 5.5817 -0.8992 H 1 <0> 0.0610 61 H38 1.8388 5.5689 -0.8756 H 1 <0> 0.0626 62 H39 1.8558 5.5593 0.9042 H 1 <0> 0.0626 63 H40 3.0877 3.4074 0.8809 H 1 <0> 0.0633 64 H41 3.0707 3.4170 -0.8989 H 1 <0> 0.0633 65 H42 0.5912 3.4042 -0.8753 H 1 <0> 0.0690 66 H43 0.6082 3.3946 0.9045 H 1 <0> 0.0690 67 H44 1.8401 1.2428 0.8812 H 1 <0> 0.0448 68 H45 1.8231 1.2523 -0.8987 H 1 <0> 0.0448 69 H46 0.0021 -0.0041 0.0020 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 1 27 9 41 1 28 9 42 1 29 10 11 1 30 10 43 1 31 10 44 1 32 11 12 1 33 11 45 1 34 11 46 1 35 12 13 1 36 12 47 1 37 12 48 1 38 13 14 1 39 13 49 1 40 13 50 1 41 14 15 1 42 14 51 1 43 14 52 1 44 15 16 1 45 15 53 1 46 15 54 1 47 16 17 1 48 16 55 1 49 16 56 1 50 17 18 1 51 17 57 1 52 17 58 1 53 18 19 1 54 18 59 1 55 18 60 1 56 19 20 1 57 19 61 1 58 19 62 1 59 20 21 1 60 20 63 1 61 20 64 1 62 21 22 1 63 21 65 1 64 21 66 1 65 22 23 1 66 22 67 1 67 22 68 1 68 23 69 1 @MOLECULE ZINC00404470 20 20 0 0 0 SMALL USER_CHARGES 2-(m-tolyl)acetic acid @ATOM 1 C1 -2.5139 0.9796 0.0192 C.3 1 <0> -0.1082 2 C2 -1.2192 1.7508 0.0173 C.ar 1 <0> -0.0918 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1422 4 C4 1.1748 1.7831 0.0004 C.ar 1 <0> -0.1178 5 C5 1.1561 3.1655 0.0076 C.ar 1 <0> -0.1209 6 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.0264 7 C7 -1.2379 3.1327 0.0303 C.ar 1 <0> -0.1148 8 C8 -0.0705 5.3471 0.0302 C.3 1 <0> -0.1326 9 C9 -0.0907 5.8566 -1.3879 C.2 1 <0> 0.4653 10 O1 -0.0886 5.0761 -2.3103 O.co2 1 <0> -0.6301 11 H1 -2.8212 0.7881 1.0473 H 1 <0> 0.0635 12 H2 -3.2839 1.5611 -0.4878 H 1 <0> 0.0632 13 H3 -2.3731 0.0319 -0.5005 H 1 <0> 0.0608 14 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1121 15 H5 2.1173 1.2559 -0.0114 H 1 <0> 0.1141 16 H6 2.0839 3.7182 0.0014 H 1 <0> 0.1145 17 H7 -2.1804 3.6599 0.0422 H 1 <0> 0.1144 18 H8 -0.9605 5.6956 0.5541 H 1 <0> 0.0751 19 H9 0.8192 5.7199 0.5376 H 1 <0> 0.0754 20 O2 -0.1109 7.1773 -1.6263 O.co2 1 <0> -0.7734 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 8 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 2 20 9 20 1 @MOLECULE ZINC00156863 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1284 2 C2 1.1663 2.0887 0.0021 C.ar 1 <0> -0.0821 3 C3 2.3859 1.4076 -0.0131 C.ar 1 <0> -0.1222 4 C4 2.3984 0.0104 -0.0207 C.ar 1 <0> -0.0759 5 C5 1.2072 -0.6867 -0.0131 C.ar 1 <0> -0.0495 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1217 7 Cl1 1.2194 -2.4227 -0.0230 Cl 1 <0> -0.0930 8 C7 3.6550 2.1601 -0.0217 C.2 1 <0> 0.5210 9 O1 3.6408 3.3829 -0.0154 O.co2 1 <0> -0.6828 10 O2 4.7210 1.5611 -0.0350 O.co2 1 <0> -0.6822 11 H1 -0.9599 1.9049 0.0260 H 1 <0> 0.1243 12 H2 1.1497 3.1686 0.0077 H 1 <0> 0.1327 13 H3 3.3376 -0.5226 -0.0328 H 1 <0> 0.1368 14 H4 -0.9273 -0.5542 0.0079 H 1 <0> 0.1232 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC06067693 48 51 0 0 0 SMALL USER_CHARGES 3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one @ATOM 1 C1 -0.8839 3.1065 1.1713 C.3 1 <0> -0.1433 2 C2 -0.7421 1.5845 1.2391 C.3 1 <0> -0.1234 3 C3 -0.0228 1.0846 0.0026 C.3 1 <0> -0.0955 4 C4 -0.7964 1.6035 -1.2213 C.3 1 <0> -0.1168 5 C5 -2.2517 1.1489 -1.1912 C.3 1 <0> -0.0808 6 H1 -2.2837 0.0634 -1.2847 H 1 <0> 0.0730 7 C6 -3.0134 1.7530 -2.3716 C.3 1 <0> -0.0745 8 H2 -3.0255 2.8391 -2.2799 H 1 <0> 0.0689 9 C7 -2.3253 1.3533 -3.6789 C.3 1 <0> -0.1118 10 C8 -2.3020 -0.1723 -3.7947 C.3 1 <0> -0.1542 11 C9 -3.7358 -0.7062 -3.7905 C.3 1 <0> 0.1044 12 H3 -3.7188 -1.7930 -3.8710 H 1 <0> 0.0504 13 C10 -4.4274 -0.3024 -2.4871 C.3 1 <0> -0.1100 14 C11 -4.4498 1.2235 -2.3719 C.3 1 <0> -0.0753 15 H4 -4.9957 1.6445 -3.2162 H 1 <0> 0.0777 16 C12 -5.1397 1.6240 -1.0660 C.3 1 <0> -0.1163 17 C13 -4.3770 1.0255 0.1178 C.3 1 <0> -0.1149 18 C14 -2.9423 1.5547 0.1198 C.3 1 <0> -0.0730 19 H5 -2.9350 2.6402 0.2194 H 1 <0> 0.0823 20 C15 -2.1519 0.9303 1.2552 C.3 1 <0> -0.0791 21 H6 -2.0766 -0.1487 1.1200 H 1 <0> 0.0805 22 C16 -2.6434 1.2631 2.6695 C.3 1 <0> -0.1136 23 C17 -1.3653 1.0552 3.5272 C.3 1 <0> -0.1742 24 C18 -0.1764 1.2170 2.5853 C.2 1 <0> 0.3786 25 O1 0.9908 1.0635 2.8544 O.2 1 <0> -0.4398 26 O2 -4.4514 -0.1576 -4.8991 O.3 1 <0> -0.5635 27 H7 -1.3711 3.3847 0.2367 H 1 <0> 0.0808 28 H8 -1.4852 3.4532 2.0117 H 1 <0> 0.0614 29 H9 0.1036 3.5657 1.2170 H 1 <0> 0.0584 30 H10 -0.0084 -0.0053 -0.0027 H 1 <0> 0.0648 31 H11 0.9972 1.4687 -0.0135 H 1 <0> 0.0689 32 H12 -0.7630 2.6930 -1.2290 H 1 <0> 0.0669 33 H13 -0.3236 1.2268 -2.1283 H 1 <0> 0.0670 34 H14 -1.3040 1.7339 -3.6833 H 1 <0> 0.0630 35 H15 -2.8737 1.7736 -4.5220 H 1 <0> 0.0670 36 H16 -1.7554 -0.5924 -2.9504 H 1 <0> 0.0734 37 H17 -1.8104 -0.4586 -4.7245 H 1 <0> 0.0612 38 H18 -3.8827 -0.7225 -1.6416 H 1 <0> 0.0797 39 H19 -5.4493 -0.6818 -2.4854 H 1 <0> 0.0658 40 H20 -6.1632 1.2491 -1.0659 H 1 <0> 0.0616 41 H21 -5.1507 2.7105 -0.9793 H 1 <0> 0.0618 42 H22 -4.3634 -0.0609 0.0295 H 1 <0> 0.0638 43 H23 -4.8699 1.3082 1.0480 H 1 <0> 0.0629 44 H24 -2.9847 2.2966 2.7275 H 1 <0> 0.0776 45 H25 -3.4319 0.5761 2.9769 H 1 <0> 0.0781 46 H26 -1.3410 1.7357 4.2596 H 1 <0> 0.0885 47 H27 -1.3649 0.0549 3.9603 H 1 <0> 0.0969 48 H28 -4.0685 -0.3738 -5.7603 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 20 1 6 2 24 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 18 1 16 5 7 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 13 1 28 11 26 1 29 13 14 1 30 13 38 1 31 13 39 1 32 14 15 1 33 14 16 1 34 16 17 1 35 16 40 1 36 16 41 1 37 17 18 1 38 17 42 1 39 17 43 1 40 18 19 1 41 18 20 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 2 51 26 48 1 @MOLECULE ZINC08380132 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1745 2 C2 1.1702 2.0889 0.0021 C.ar 1 <0> -0.0922 3 C3 2.3835 1.4309 -0.0134 C.ar 1 <0> -0.2080 4 C4 2.4229 0.0443 -0.0217 C.ar 1 <0> 0.1525 5 C5 1.2241 -0.6847 -0.0137 C.ar 1 <0> -0.1629 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0543 7 C7 1.2522 -2.1560 -0.0228 C.2 1 <0> 0.5238 8 O1 0.2046 -2.7878 -0.0157 O.co2 1 <0> -0.6943 9 O2 2.3231 -2.7473 -0.0373 O.co2 1 <0> -0.6725 10 O3 3.6142 -0.6033 -0.0378 O.3 1 <0> -0.2428 11 C8 4.7923 0.2054 -0.0456 C.3 1 <0> 0.2151 12 H1 4.7099 0.9601 -0.8277 H 1 <0> 0.0572 13 C9 6.0149 -0.6762 -0.3135 C.3 1 <0> 0.0716 14 H2 5.9263 -1.1320 -1.2996 H 1 <0> 0.0695 15 C10 7.2788 0.1876 -0.2606 C.3 1 <0> 0.0800 16 H3 7.2419 0.9367 -1.0515 H 1 <0> 0.0752 17 C11 7.3515 0.8839 1.1018 C.3 1 <0> 0.0936 18 H4 8.2187 1.5437 1.1279 H 1 <0> 0.0682 19 C12 6.0772 1.7051 1.3150 C.3 1 <0> 0.1088 20 H5 6.0118 2.4796 0.5508 H 1 <0> 0.0750 21 O4 4.9380 0.8474 1.2227 O.3 1 <0> -0.3587 22 C13 6.1153 2.3560 2.6992 C.3 1 <0> 0.0911 23 O5 4.9834 3.2147 2.8531 O.3 1 <0> -0.5651 24 O6 7.4669 -0.0975 2.1341 O.3 1 <0> -0.5257 25 O7 8.4306 -0.6393 -0.4388 O.3 1 <0> -0.5502 26 O8 6.0926 -1.6998 0.6806 O.3 1 <0> -0.5301 27 H6 -0.9605 1.8974 0.0259 H 1 <0> 0.1147 28 H7 1.1454 3.1686 0.0081 H 1 <0> 0.1138 29 H8 3.3036 1.9965 -0.0195 H 1 <0> 0.1185 30 H9 -0.9253 -0.5576 0.0082 H 1 <0> 0.1317 31 H10 6.0907 1.5815 3.4657 H 1 <0> 0.0690 32 H11 7.0304 2.9394 2.8013 H 1 <0> 0.0589 33 H12 4.9426 3.6619 3.7095 H 1 <0> 0.3794 34 H13 8.2514 -0.6577 2.0583 H 1 <0> 0.3816 35 H14 8.4464 -1.1157 -1.2802 H 1 <0> 0.3853 36 H15 5.3213 -2.2825 0.7062 H 1 <0> 0.3968 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC02242751 40 42 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-naphthyloxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -6.2417 -4.5275 2.4996 C.ar 1 <0> -0.1269 2 C2 -7.3306 -3.6859 2.2793 C.ar 1 <0> -0.1062 3 C3 -7.1658 -2.3387 2.1798 C.ar 1 <0> -0.1140 4 C4 -5.8796 -1.7845 2.3004 C.ar 1 <0> -0.0170 5 C5 -5.6724 -0.3983 2.2092 C.ar 1 <0> -0.1485 6 C6 -4.4080 0.1044 2.3263 C.ar 1 <0> 0.1309 7 C7 -3.3170 -0.7422 2.5471 C.ar 1 <0> -0.1691 8 C8 -3.4852 -2.0880 2.6456 C.ar 1 <0> -0.0663 9 C9 -4.7722 -2.6405 2.5243 C.ar 1 <0> -0.0789 10 C10 -4.9821 -4.0266 2.6214 C.ar 1 <0> -0.0951 11 O1 -4.2081 1.4452 2.2325 O.3 1 <0> -0.2961 12 C11 -2.8644 1.9120 2.3690 C.3 1 <0> 0.2282 13 H1 -2.4184 1.4794 3.2646 H 1 <0> 0.0725 14 C12 -2.8635 3.4385 2.4845 C.3 1 <0> 0.0621 15 H2 -3.3458 3.8705 1.6077 H 1 <0> 0.0925 16 C13 -1.4170 3.9354 2.5699 C.3 1 <0> 0.0864 17 H3 -0.9495 3.5433 3.4731 H 1 <0> 0.0765 18 C14 -0.6469 3.4450 1.3400 C.3 1 <0> 0.0869 19 H4 0.3973 3.7473 1.4197 H 1 <0> 0.0877 20 C15 -0.7334 1.9182 1.2687 C.3 1 <0> 0.1086 21 H5 -0.2595 1.4855 2.1497 H 1 <0> 0.0860 22 O2 -2.1056 1.5219 1.2226 O.3 1 <0> -0.3671 23 C16 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0891 24 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5673 25 O4 -1.2206 4.0115 0.1602 O.3 1 <0> -0.5452 26 O5 -1.4035 5.3639 2.6041 O.3 1 <0> -0.5537 27 O6 -3.5727 3.8287 3.6621 O.3 1 <0> -0.5582 28 H6 -6.3998 -5.5933 2.5743 H 1 <0> 0.1235 29 H7 -8.3198 -4.1092 2.1859 H 1 <0> 0.1242 30 H8 -8.0188 -1.6987 2.0086 H 1 <0> 0.1280 31 H9 -6.5077 0.2659 2.0431 H 1 <0> 0.1350 32 H10 -2.3268 -0.3212 2.6404 H 1 <0> 0.1298 33 H11 -2.6335 -2.7297 2.8166 H 1 <0> 0.1324 34 H12 -4.1479 -4.6911 2.7916 H 1 <0> 0.1270 35 H13 1.0053 1.8021 0.0021 H 1 <0> 0.0666 36 H14 -0.5445 1.7859 -0.8732 H 1 <0> 0.0699 37 H15 0.4417 -0.3872 -0.7693 H 1 <0> 0.3853 38 H16 -1.1997 4.9780 0.1377 H 1 <0> 0.3897 39 H17 -1.8799 5.7439 3.3550 H 1 <0> 0.3962 40 H18 -4.4962 3.5424 3.6780 H 1 <0> 0.3947 @BOND 1 1 10 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 32 1 16 8 9 ar 17 8 33 1 18 9 10 ar 19 10 34 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC04103875 40 42 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-naphthyloxy)tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.8047 -1.5696 8.3287 C.ar 1 <0> -0.1278 2 C2 0.6857 -0.7393 8.3611 C.ar 1 <0> -0.1071 3 C3 0.1269 -0.2717 7.2117 C.ar 1 <0> -0.1147 4 C4 0.6840 -0.6296 5.9716 C.ar 1 <0> -0.0175 5 C5 0.1375 -0.1616 4.7653 C.ar 1 <0> -0.1508 6 C6 0.7026 -0.5337 3.5790 C.ar 1 <0> 0.1291 7 C7 1.8253 -1.3670 3.5492 C.ar 1 <0> -0.1685 8 C8 2.3808 -1.8328 4.6997 C.ar 1 <0> -0.0674 9 C9 1.8219 -1.4741 5.9389 C.ar 1 <0> -0.0783 10 C10 2.3709 -1.9370 7.1468 C.ar 1 <0> -0.0953 11 O1 0.1702 -0.0840 2.4125 O.3 1 <0> -0.3207 12 C11 0.8084 -0.5023 1.2042 C.3 1 <0> 0.2150 13 H1 0.8626 -1.5907 1.1797 H 1 <0> 0.1148 14 C12 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0661 15 H2 0.4648 -0.3570 -0.9196 H 1 <0> 0.1005 16 C13 -0.0187 1.5275 0.0104 C.3 1 <0> 0.0844 17 H3 -0.5266 1.8804 0.9080 H 1 <0> 0.0817 18 C14 1.4223 2.0468 -0.0005 C.3 1 <0> 0.0902 19 H4 1.4178 3.1351 0.0612 H 1 <0> 0.0836 20 C15 2.1738 1.4693 1.2018 C.3 1 <0> 0.1020 21 H5 1.7049 1.8143 2.1234 H 1 <0> 0.0892 22 O2 2.1285 0.0420 1.1493 O.3 1 <0> -0.3553 23 C16 3.6306 1.9353 1.1651 C.3 1 <0> 0.0892 24 O3 4.3023 1.4923 2.3460 O.3 1 <0> -0.5648 25 O4 2.0679 1.6384 -1.2082 O.3 1 <0> -0.5492 26 O5 -0.7069 2.0027 -1.1483 O.3 1 <0> -0.5600 27 O6 -1.3354 -0.5003 0.0853 O.3 1 <0> -0.5512 28 H6 2.2290 -1.9266 9.2555 H 1 <0> 0.1228 29 H7 0.2556 -0.4631 9.3124 H 1 <0> 0.1234 30 H8 -0.7404 0.3707 7.2520 H 1 <0> 0.1270 31 H9 -0.7268 0.4859 4.7758 H 1 <0> 0.1325 32 H10 2.2575 -1.6443 2.5991 H 1 <0> 0.1352 33 H11 3.2476 -2.4759 4.6617 H 1 <0> 0.1309 34 H12 3.2376 -2.5813 7.1374 H 1 <0> 0.1265 35 H13 4.1239 1.5169 0.2878 H 1 <0> 0.0677 36 H14 3.6628 3.0237 1.1155 H 1 <0> 0.0631 37 H15 5.2326 1.7526 2.3904 H 1 <0> 0.3831 38 H16 1.6413 1.9651 -2.0122 H 1 <0> 0.3886 39 H17 -1.6251 1.7058 -1.2097 H 1 <0> 0.3944 40 H18 -1.3977 -1.4652 0.0848 H 1 <0> 0.3875 @BOND 1 1 10 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 32 1 16 8 9 ar 17 8 33 1 18 9 10 ar 19 10 34 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC08380136 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1738 2 C2 1.1702 2.0889 0.0021 C.ar 1 <0> -0.0921 3 C3 2.3835 1.4309 -0.0134 C.ar 1 <0> -0.2048 4 C4 2.4229 0.0443 -0.0217 C.ar 1 <0> 0.1510 5 C5 1.2241 -0.6847 -0.0137 C.ar 1 <0> -0.1648 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0562 7 C7 1.2522 -2.1560 -0.0228 C.2 1 <0> 0.5237 8 O1 0.2046 -2.7878 -0.0157 O.co2 1 <0> -0.6947 9 O2 2.3231 -2.7473 -0.0373 O.co2 1 <0> -0.6743 10 O3 3.6142 -0.6033 -0.0378 O.3 1 <0> -0.2797 11 C8 4.7923 0.2054 -0.0456 C.3 1 <0> 0.2050 12 H1 4.7672 0.8923 0.8003 H 1 <0> 0.1044 13 C9 6.0281 -0.6918 0.0616 C.3 1 <0> 0.0712 14 H2 5.9639 -1.2935 0.9682 H 1 <0> 0.0762 15 C10 6.0884 -1.6128 -1.1609 C.3 1 <0> 0.0810 16 H3 5.2156 -2.2657 -1.1690 H 1 <0> 0.1020 17 C11 6.0998 -0.7569 -2.4312 C.3 1 <0> 0.0974 18 H4 6.0869 -1.4051 -3.3074 H 1 <0> 0.0682 19 C12 4.8612 0.1428 -2.4421 C.3 1 <0> 0.1030 20 H5 3.9635 -0.4749 -2.4675 H 1 <0> 0.0893 21 O4 4.8504 0.9510 -1.2633 O.3 1 <0> -0.3565 22 C13 4.8958 1.0437 -3.6783 C.3 1 <0> 0.0932 23 O5 3.6854 1.7998 -3.7507 O.3 1 <0> -0.5608 24 O6 7.2785 0.0509 -2.4522 O.3 1 <0> -0.5361 25 O7 7.2769 -2.4042 -1.1050 O.3 1 <0> -0.5591 26 O8 7.2040 0.1188 0.1088 O.3 1 <0> -0.5219 27 H6 -0.9605 1.8974 0.0259 H 1 <0> 0.1135 28 H7 1.1454 3.1686 0.0081 H 1 <0> 0.1129 29 H8 3.3036 1.9965 -0.0195 H 1 <0> 0.1245 30 H9 -0.9253 -0.5576 0.0082 H 1 <0> 0.1301 31 H10 5.7452 1.7234 -3.6089 H 1 <0> 0.0631 32 H11 4.9944 0.4292 -4.5731 H 1 <0> 0.0573 33 H12 3.6380 2.3944 -4.5118 H 1 <0> 0.3753 34 H13 8.1024 -0.4552 -2.4423 H 1 <0> 0.3786 35 H14 7.3381 -2.9672 -0.3212 H 1 <0> 0.3837 36 H15 7.2303 0.7305 0.8573 H 1 <0> 0.3701 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC00402967 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxypentanedioic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1089 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1497 3 C3 -0.0473 1.1066 -2.4714 C.2 1 <0> 0.4605 4 O1 0.9454 0.4249 -2.3737 O.co2 1 <0> -0.6413 5 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0614 6 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0923 7 C5 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4429 8 O2 0.4923 1.6941 3.2786 O.co2 1 <0> -0.6455 9 O3 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5646 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0735 11 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0538 12 H4 -1.7753 1.2154 -1.2238 H 1 <0> 0.0581 13 H5 -0.7675 2.6825 -1.2255 H 1 <0> 0.0643 14 H6 0.2576 3.3450 1.3680 H 1 <0> 0.3669 15 O4 -0.5219 1.4312 -3.6843 O.co2 1 <0> -0.7929 16 O5 -0.1192 -0.3456 2.6877 O.co2 1 <0> -0.7708 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 15 1 10 5 6 1 11 5 7 1 12 5 9 1 13 7 8 2 14 7 16 1 15 9 14 1 @MOLECULE ZINC08380134 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1740 2 C2 1.1702 2.0889 0.0021 C.ar 1 <0> -0.0922 3 C3 2.3835 1.4309 -0.0134 C.ar 1 <0> -0.2074 4 C4 2.4229 0.0443 -0.0217 C.ar 1 <0> 0.1514 5 C5 1.2241 -0.6847 -0.0137 C.ar 1 <0> -0.1626 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0542 7 C7 1.2522 -2.1560 -0.0228 C.2 1 <0> 0.5233 8 O1 0.2046 -2.7878 -0.0157 O.co2 1 <0> -0.6941 9 O2 2.3231 -2.7473 -0.0373 O.co2 1 <0> -0.6723 10 O3 3.6142 -0.6033 -0.0378 O.3 1 <0> -0.2436 11 C8 4.7923 0.2054 -0.0456 C.3 1 <0> 0.2191 12 H1 4.7099 0.9601 -0.8277 H 1 <0> 0.0619 13 C9 6.0149 -0.6762 -0.3135 C.3 1 <0> 0.0669 14 H2 6.0748 -1.4563 0.4454 H 1 <0> 0.0918 15 C10 7.2788 0.1876 -0.2606 C.3 1 <0> 0.0869 16 H3 7.2419 0.9367 -1.0515 H 1 <0> 0.0722 17 C11 7.3515 0.8839 1.1018 C.3 1 <0> 0.0895 18 H4 8.2187 1.5437 1.1279 H 1 <0> 0.0807 19 C12 6.0772 1.7051 1.3150 C.3 1 <0> 0.1062 20 H5 6.0118 2.4796 0.5508 H 1 <0> 0.0809 21 O4 4.9380 0.8474 1.2227 O.3 1 <0> -0.3647 22 C13 6.1153 2.3560 2.6992 C.3 1 <0> 0.0906 23 O5 4.9834 3.2147 2.8531 O.3 1 <0> -0.5640 24 O6 7.4669 -0.0975 2.1341 O.3 1 <0> -0.5430 25 O7 8.4306 -0.6393 -0.4388 O.3 1 <0> -0.5582 26 O8 5.8980 -1.2750 -1.6057 O.3 1 <0> -0.5666 27 H6 -0.9605 1.8974 0.0259 H 1 <0> 0.1149 28 H7 1.1454 3.1686 0.0081 H 1 <0> 0.1140 29 H8 3.3036 1.9965 -0.0195 H 1 <0> 0.1185 30 H9 -0.9253 -0.5576 0.0082 H 1 <0> 0.1319 31 H10 6.0907 1.5815 3.4657 H 1 <0> 0.0688 32 H11 7.0304 2.9394 2.8013 H 1 <0> 0.0609 33 H12 4.9426 3.6619 3.7095 H 1 <0> 0.3803 34 H13 8.2514 -0.6577 2.0583 H 1 <0> 0.3860 35 H14 8.4464 -1.1157 -1.2802 H 1 <0> 0.3945 36 H15 5.1156 -1.8334 -1.7111 H 1 <0> 0.4056 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC08380138 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1748 2 C2 1.1702 2.0889 0.0021 C.ar 1 <0> -0.0928 3 C3 2.3835 1.4309 -0.0134 C.ar 1 <0> -0.2070 4 C4 2.4229 0.0443 -0.0217 C.ar 1 <0> 0.1488 5 C5 1.2241 -0.6847 -0.0137 C.ar 1 <0> -0.1638 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0565 7 C7 1.2522 -2.1560 -0.0228 C.2 1 <0> 0.5216 8 O1 0.2046 -2.7878 -0.0157 O.co2 1 <0> -0.6972 9 O2 2.3231 -2.7473 -0.0373 O.co2 1 <0> -0.6681 10 O3 3.6142 -0.6033 -0.0378 O.3 1 <0> -0.2676 11 C8 4.7923 0.2054 -0.0456 C.3 1 <0> 0.2035 12 H1 4.7672 0.8923 0.8003 H 1 <0> 0.1044 13 C9 6.0281 -0.6918 0.0616 C.3 1 <0> 0.0739 14 H2 6.9251 -0.0735 0.0965 H 1 <0> 0.0887 15 C10 6.0884 -1.6128 -1.1609 C.3 1 <0> 0.0802 16 H3 5.2156 -2.2657 -1.1690 H 1 <0> 0.0985 17 C11 6.0998 -0.7569 -2.4312 C.3 1 <0> 0.0948 18 H4 6.0869 -1.4051 -3.3074 H 1 <0> 0.0796 19 C12 4.8612 0.1428 -2.4421 C.3 1 <0> 0.1003 20 H5 3.9635 -0.4749 -2.4675 H 1 <0> 0.0942 21 O4 4.8504 0.9510 -1.2633 O.3 1 <0> -0.3622 22 C13 4.8958 1.0437 -3.6783 C.3 1 <0> 0.0930 23 O5 3.6854 1.7998 -3.7507 O.3 1 <0> -0.5597 24 O6 7.2785 0.0509 -2.4522 O.3 1 <0> -0.5530 25 O7 7.2769 -2.4042 -1.1050 O.3 1 <0> -0.5669 26 O8 5.9446 -1.4796 1.2509 O.3 1 <0> -0.5437 27 H6 -0.9605 1.8974 0.0259 H 1 <0> 0.1129 28 H7 1.1454 3.1686 0.0081 H 1 <0> 0.1121 29 H8 3.3036 1.9965 -0.0195 H 1 <0> 0.1235 30 H9 -0.9253 -0.5576 0.0082 H 1 <0> 0.1296 31 H10 5.7452 1.7233 -3.6089 H 1 <0> 0.0629 32 H11 4.9944 0.4292 -4.5731 H 1 <0> 0.0590 33 H12 3.6380 2.3944 -4.5118 H 1 <0> 0.3762 34 H13 8.1024 -0.4552 -2.4423 H 1 <0> 0.3828 35 H14 7.3381 -2.9672 -0.3212 H 1 <0> 0.3923 36 H15 5.8987 -0.9595 2.0648 H 1 <0> 0.3806 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC00156709 15 15 0 0 0 SMALL USER_CHARGES 4-hydroxybenzaldehyde @ATOM 1 C1 -2.5006 1.2115 0.0146 C.ar 1 <0> -0.0424 2 C2 -3.6945 1.8857 0.0293 C.ar 1 <0> -0.1614 3 C3 -3.7106 3.2763 0.0365 C.ar 1 <0> 0.1424 4 C4 -2.5172 3.9904 0.0352 C.ar 1 <0> -0.1621 5 C5 -1.3178 3.3259 0.0264 C.ar 1 <0> -0.0500 6 C6 -1.2960 1.9257 0.0187 C.ar 1 <0> -0.2064 7 C7 -0.0144 1.2087 0.0087 C.2 1 <0> 0.3822 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4592 9 O2 -4.8946 3.9386 0.0452 O.3 1 <0> -0.4982 10 H1 -2.4892 0.1316 0.0045 H 1 <0> 0.1380 11 H2 -4.6241 1.3358 0.0307 H 1 <0> 0.1359 12 H3 -2.5351 5.0703 0.0408 H 1 <0> 0.1366 13 H4 -0.3916 3.8813 0.0257 H 1 <0> 0.1387 14 H5 0.9135 1.7614 0.0028 H 1 <0> 0.1079 15 H6 -5.2417 4.1354 -0.8356 H 1 <0> 0.3982 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 14 1 15 9 15 1 @MOLECULE ZINC00002159 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0844 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2632 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1756 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5318 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7032 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5365 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6565 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4333 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5528 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5073 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3123 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1147 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1927 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0806 15 H3 -4.3334 -3.7773 -2.4560 H 1 <0> 0.0859 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0909 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1022 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3593 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.0806 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.5639 21 O5 -4.4235 -5.1300 -0.8812 O.3 1 <0> -0.5543 22 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0808 23 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0707 24 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0717 25 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1855 26 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0931 27 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1123 28 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0575 29 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0689 30 H13 -6.7228 -0.2498 -1.1345 H 1 <0> 0.3861 31 H14 -4.0363 -5.8900 -1.3369 H 1 <0> 0.3911 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 26 1 21 13 27 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC62227199 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1495 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.0922 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0656 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0663 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.1136 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1173 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.2970 8 C7 -2.3749 0.0675 0.0250 C.3 1 <0> 0.2163 9 H1 -2.3210 0.8158 0.8158 H 1 <0> 0.0577 10 C8 -3.5645 -0.8614 0.2814 C.3 1 <0> 0.1094 11 H2 -3.4599 -1.3249 1.2624 H 1 <0> 0.0665 12 C9 -4.8593 -0.0442 0.2368 C.3 1 <0> 0.1189 13 H3 -4.8506 0.6968 1.0362 H 1 <0> 0.0778 14 C10 -4.9565 0.6645 -1.1177 C.3 1 <0> 0.0657 15 H4 -5.8474 1.2922 -1.1373 H 1 <0> 0.0655 16 C11 -3.7131 1.5344 -1.3200 C.3 1 <0> -0.0013 17 H5 -3.6768 2.3020 -0.5470 H 1 <0> 0.0557 18 O2 -2.5432 0.7181 -1.2361 O.3 1 <0> -0.3408 19 C12 -3.7732 2.1892 -2.6760 C.2 1 <0> 0.5058 20 O3 -4.6489 3.0008 -2.9228 O.co2 1 <0> -0.6887 21 O4 -2.9460 1.9073 -3.5263 O.co2 1 <0> -0.6577 22 O5 -5.0349 -0.3087 -2.1612 O.3 1 <0> -0.5245 23 O6 -5.9801 -0.9148 0.4043 O.3 1 <0> -0.5418 24 O7 -3.6038 -1.8758 -0.7243 O.3 1 <0> -0.5100 25 C13 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.1790 26 C14 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0623 27 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5953 28 H6 3.9751 2.7941 -0.0208 H 1 <0> 0.4147 29 C15 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0385 30 C16 4.4190 -2.2661 -1.4892 C.3 1 <0> 0.0781 31 O8 4.9389 -3.5971 -1.5013 O.3 1 <0> -0.5792 32 H7 -0.9621 1.9101 0.0260 H 1 <0> 0.1333 33 H8 1.1325 3.1852 0.0080 H 1 <0> 0.1231 34 H9 1.2172 -1.7637 -0.0192 H 1 <0> 0.1289 35 H10 -5.0988 0.0704 -3.0485 H 1 <0> 0.3752 36 H11 -6.8350 -0.4633 0.3864 H 1 <0> 0.3767 37 H12 -2.8116 -2.4295 -0.7556 H 1 <0> 0.3709 38 H13 5.6093 0.8408 -0.0472 H 1 <0> 0.1682 39 H14 5.3681 -1.7548 0.3759 H 1 <0> 0.0729 40 H15 3.7180 -2.4009 0.5433 H 1 <0> 0.0761 41 H16 3.4152 -2.2643 -1.9140 H 1 <0> 0.0500 42 H17 5.0652 -1.6182 -2.0814 H 1 <0> 0.0437 43 H18 5.0019 -3.9867 -2.3841 H 1 <0> 0.3791 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 27 1 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 23 1 23 14 15 1 24 14 16 1 25 14 22 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 2 30 19 21 1 31 22 35 1 32 23 36 1 33 24 37 1 34 25 26 2 35 25 29 1 36 26 27 1 37 26 38 1 38 27 28 1 39 29 30 1 40 29 39 1 41 29 40 1 42 30 31 1 43 30 41 1 44 30 42 1 45 31 43 1 @MOLECULE ZINC04780919 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3805 0.0096 C.ar 1 <0> -0.1194 2 C2 1.1705 2.0921 0.0021 C.ar 1 <0> -0.1440 3 C3 2.3791 1.4300 -0.0135 C.ar 1 <0> -0.0800 4 C4 2.4081 0.0304 -0.0213 C.ar 1 <0> -0.1098 5 C5 1.2028 -0.6766 -0.0131 C.ar 1 <0> -0.0731 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1218 7 C7 1.5536 -2.1444 -0.0245 C.3 1 <0> 0.0062 8 C8 3.0632 -2.2043 -0.0398 C.2 1 <0> -0.5072 9 C9 3.5290 -0.9237 -0.0375 C.2 1 <0> 0.3409 10 O1 4.8347 -0.5786 -0.0491 O.3 1 <0> -0.6690 11 C10 3.8430 -3.3663 -0.0534 C.2 1 <0> 0.4022 12 O2 3.3076 -4.4576 -0.0535 O.2 1 <0> -0.5770 13 H1 -0.9599 1.9063 0.0260 H 1 <0> 0.1171 14 H2 1.1495 3.1719 0.0081 H 1 <0> 0.1166 15 H3 3.3025 1.9901 -0.0200 H 1 <0> 0.1196 16 H4 -0.9259 -0.5565 0.0079 H 1 <0> 0.1164 17 H5 1.1667 -2.6308 0.8710 H 1 <0> 0.0628 18 H6 1.1490 -2.6212 -0.9172 H 1 <0> 0.0628 19 H7 4.9205 -3.2934 -0.0638 H 1 <0> 0.0566 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 11 1 18 9 10 1 19 11 12 2 20 11 19 1 @MOLECULE ZINC00002151 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0677 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4119 3 C2 0.0085 -0.7996 -1.0853 C.2 1 <0> 0.2696 4 N2 0.0275 -2.0544 -0.7142 N.2 1 <0> -0.4987 5 C3 0.0343 -2.1318 0.6190 C.2 1 <0> 0.3190 6 C4 0.0238 -0.8312 1.1071 C.2 1 <0> -0.1576 7 C5 0.0338 -0.6202 2.5028 C.2 1 <0> 0.5984 8 O1 0.0219 0.5106 2.9550 O.2 1 <0> -0.5136 9 N3 0.0564 -1.6860 3.3300 N.am 1 <0> -0.6512 10 H1 0.0630 -1.5457 4.2898 H 1 <0> 0.4405 11 C6 0.0693 -2.9392 2.8440 C.2 1 <0> 0.7103 12 O2 0.0891 -3.8755 3.6197 O.2 1 <0> -0.5326 13 N4 0.0527 -3.1841 1.5201 N.am 1 <0> -0.5098 14 C7 0.0693 -4.5651 1.0316 C.3 1 <0> 0.0883 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0884 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0991 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1009 18 H5 -0.0012 -0.4540 -2.1085 H 1 <0> 0.2321 19 H6 1.1010 -4.8936 0.9058 H 1 <0> 0.0739 20 H7 -0.4324 -5.2114 1.7518 H 1 <0> 0.0942 21 H8 -0.4482 -4.6180 0.0738 H 1 <0> 0.0930 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 18 1 9 4 5 1 10 5 13 1 11 5 6 2 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 11 am 17 11 12 2 18 11 13 am 19 13 14 1 20 14 19 1 21 14 20 1 22 14 21 1 @MOLECULE ZINC62227202 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1503 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.0929 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0657 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0680 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.1162 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1137 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.3339 8 C7 -2.3749 0.0675 0.0250 C.3 1 <0> 0.2038 9 H1 -2.3746 0.7644 -0.8131 H 1 <0> 0.1067 10 C8 -3.5769 -0.8732 -0.0938 C.3 1 <0> 0.1108 11 H2 -3.4898 -1.4618 -1.0071 H 1 <0> 0.0699 12 C9 -3.6042 -1.8097 1.1181 C.3 1 <0> 0.1213 13 H3 -2.7080 -2.4301 1.1197 H 1 <0> 0.0840 14 C10 -3.6481 -0.9693 2.3980 C.3 1 <0> 0.0678 15 H4 -3.6119 -1.6266 3.2667 H 1 <0> 0.0623 16 C11 -2.4434 -0.0249 2.4206 C.3 1 <0> -0.0043 17 H5 -1.5236 -0.6094 2.4400 H 1 <0> 0.0619 18 O2 -2.4614 0.7965 1.2511 O.3 1 <0> -0.3310 19 C12 -2.5110 0.8467 3.6481 C.2 1 <0> 0.5062 20 O3 -2.4165 0.3473 4.7563 O.co2 1 <0> -0.6893 21 O4 -2.6602 2.0513 3.5330 O.co2 1 <0> -0.6649 22 O5 -4.8556 -0.2057 2.4267 O.3 1 <0> -0.5293 23 O6 -4.7628 -2.6436 1.0517 O.3 1 <0> -0.5479 24 O7 -4.7818 -0.1059 -0.1332 O.3 1 <0> -0.5038 25 C13 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.1791 26 C14 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0617 27 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5953 28 H6 3.9751 2.7941 -0.0208 H 1 <0> 0.4146 29 C15 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0402 30 C16 4.4190 -2.2661 -1.4892 C.3 1 <0> 0.0806 31 O8 4.9389 -3.5971 -1.5013 O.3 1 <0> -0.5779 32 H7 -0.9621 1.9101 0.0260 H 1 <0> 0.1428 33 H8 1.1325 3.1852 0.0080 H 1 <0> 0.1232 34 H9 1.2172 -1.7637 -0.0192 H 1 <0> 0.1268 35 H10 -4.9501 0.3513 3.2115 H 1 <0> 0.3741 36 H11 -4.8441 -3.2632 1.7897 H 1 <0> 0.3750 37 H12 -4.8299 0.5129 -0.8747 H 1 <0> 0.3650 38 H13 5.6093 0.8408 -0.0472 H 1 <0> 0.1678 39 H14 5.3681 -1.7548 0.3759 H 1 <0> 0.0736 40 H15 3.7180 -2.4009 0.5433 H 1 <0> 0.0770 41 H16 3.4152 -2.2643 -1.9140 H 1 <0> 0.0475 42 H17 5.0652 -1.6182 -2.0814 H 1 <0> 0.0429 43 H18 5.0019 -3.9867 -2.3841 H 1 <0> 0.3776 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 27 1 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 23 1 23 14 15 1 24 14 16 1 25 14 22 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 2 30 19 21 1 31 22 35 1 32 23 36 1 33 24 37 1 34 25 26 2 35 25 29 1 36 26 27 1 37 26 38 1 38 27 28 1 39 29 30 1 40 29 39 1 41 29 40 1 42 30 31 1 43 30 41 1 44 30 42 1 45 31 43 1 @MOLECULE ZINC59065673 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5426 0.0105 C.3 1 <0> -0.1411 2 C2 1.4978 1.8533 -0.0023 C.3 1 <0> -0.1593 3 C3 2.1267 0.6030 0.5715 C.2 1 <0> 0.3160 4 N1 1.3074 -0.3708 0.5630 N.pl3 1 <0> -0.4213 5 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0289 6 C5 1.6319 -1.7107 1.0588 C.3 1 <0> 0.0611 7 C6 0.7659 -2.0260 2.2801 C.3 1 <0> -0.1774 8 C7 1.1048 -3.4253 2.7979 C.3 1 <0> -0.0032 9 N2 0.2734 -3.7281 3.9705 N.4 1 <0> -0.6376 10 H1 -0.4910 1.9246 0.9157 H 1 <0> 0.1079 11 H2 -0.5082 1.9343 -0.8813 H 1 <0> 0.1294 12 H3 1.8451 2.0236 -1.0213 H 1 <0> 0.1540 13 H4 1.7173 2.7157 0.6271 H 1 <0> 0.1493 14 H5 3.1401 0.5442 0.9401 H 1 <0> 0.2257 15 H6 -0.8016 -0.3970 0.6248 H 1 <0> 0.1259 16 H7 -0.0905 -0.3783 -1.0175 H 1 <0> 0.1351 17 H8 1.4377 -2.4444 0.2765 H 1 <0> 0.1369 18 H9 2.6843 -1.7491 1.3399 H 1 <0> 0.1362 19 H10 0.9601 -1.2923 3.0624 H 1 <0> 0.1067 20 H11 -0.2865 -1.9876 1.9990 H 1 <0> 0.1070 21 H12 0.9107 -4.1591 2.0156 H 1 <0> 0.1450 22 H13 2.1572 -3.4637 3.0790 H 1 <0> 0.1449 23 H14 0.4969 -4.6509 4.3120 H 1 <0> 0.4504 24 H15 0.4531 -3.0489 4.6947 H 1 <0> 0.4397 25 H16 -0.7008 -3.6926 3.7103 H 1 <0> 0.4398 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 14 1 10 4 5 1 11 4 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 1 18 7 19 1 19 7 20 1 20 8 9 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE ZINC00391992 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0517 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1059 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0744 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0734 5 N1 -0.6984 1.5583 1.2133 N.pl3 1 <0> -0.4813 6 C2 -2.0558 1.8093 1.3471 C.2 1 <0> -0.2320 7 C3 -2.2464 2.2358 2.6566 C.2 1 <0> 0.3433 8 N2 -1.0536 2.2322 3.2551 N.2 1 <0> -0.5804 9 C4 -0.1301 1.8275 2.4102 C.2 1 <0> 0.5658 10 O1 1.1855 1.7028 2.6942 O.3 1 <0> -0.6847 11 N3 -3.5269 2.5611 3.0735 N.am 1 <0> -0.5087 12 C5 -4.5607 2.4621 2.2166 C.2 1 <0> 0.7072 13 O2 -5.6780 2.7522 2.5992 O.2 1 <0> -0.5688 14 N4 -4.3882 2.0510 0.9484 N.am 1 <0> -0.5579 15 C6 -3.1649 1.7202 0.4856 C.2 1 <0> 0.5860 16 O3 -3.0218 1.3491 -0.6662 O.2 1 <0> -0.5548 17 C7 -5.5461 1.9604 0.0556 C.3 1 <0> 0.0905 18 C8 -3.7564 3.0128 4.4480 C.3 1 <0> 0.0957 19 H4 -6.4444 2.2631 0.5937 H 1 <0> 0.0960 20 H5 -5.3968 2.6178 -0.8009 H 1 <0> 0.0714 21 H6 -5.6587 0.9329 -0.2903 H 1 <0> 0.0714 22 H7 -3.6620 4.0978 4.4945 H 1 <0> 0.0640 23 H8 -4.7581 2.7215 4.7638 H 1 <0> 0.0829 24 H9 -3.0198 2.5554 5.1086 H 1 <0> 0.0889 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 9 1 6 5 6 1 7 6 7 2 8 6 15 1 9 7 8 1 10 7 11 1 11 8 9 2 12 9 10 1 13 11 12 am 14 11 18 1 15 12 14 am 16 12 13 2 17 14 15 am 18 14 17 1 19 15 16 2 20 17 19 1 21 17 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 18 24 1 @MOLECULE ZINC05434436 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2351 0.7959 0.4141 C.3 1 <0> -0.2047 2 C2 -0.0220 -0.0010 0.0084 C.2 1 <0> 0.3387 3 O1 0.9426 -0.0435 0.7336 O.2 1 <0> -0.4448 4 C3 -0.0128 -0.7446 -1.3023 C.3 1 <0> 0.0976 5 C4 1.4425 -0.9559 -1.7893 C.3 1 <0> -0.1486 6 C5 1.6309 -2.4887 -1.9543 C.3 1 <0> -0.1135 7 C6 0.1975 -2.9902 -2.1611 C.3 1 <0> -0.0774 8 H1 -0.1432 -2.7587 -3.1702 H 1 <0> 0.0828 9 C7 -0.5841 -2.1469 -1.1184 C.3 1 <0> -0.0408 10 C8 -2.0605 -2.3199 -1.4202 C.3 1 <0> -0.0943 11 C9 -2.4037 -3.7972 -1.1715 C.3 1 <0> -0.1224 12 C10 -1.5424 -4.7274 -2.0210 C.3 1 <0> -0.0686 13 H2 -1.7816 -4.5512 -3.0698 H 1 <0> 0.0678 14 C11 -0.0412 -4.4562 -1.8474 C.3 1 <0> -0.0712 15 H3 0.2573 -4.6760 -0.8224 H 1 <0> 0.0835 16 C12 0.7328 -5.3274 -2.8440 C.3 1 <0> -0.0842 17 C13 0.3760 -6.7669 -2.6070 C.2 1 <0> -0.1405 18 C14 -0.7699 -7.1353 -2.1132 C.2 1 <0> -0.1126 19 C15 -1.8707 -6.1751 -1.6950 C.3 1 <0> -0.0133 20 C16 -3.1727 -6.5776 -2.3940 C.3 1 <0> -0.1022 21 C17 -3.5461 -8.0099 -2.0022 C.3 1 <0> -0.1692 22 C18 -2.4078 -8.9308 -2.3813 C.2 1 <0> 0.3635 23 O2 -2.5946 -9.8886 -3.0928 O.2 1 <0> -0.4594 24 C19 -1.0162 -8.6234 -1.9108 C.3 1 <0> -0.1366 25 C20 -2.1072 -6.2816 -0.1872 C.3 1 <0> -0.1513 26 C21 -0.2765 -2.6514 0.2929 C.3 1 <0> -0.1582 27 O3 -0.7658 -0.0278 -2.2827 O.3 1 <0> -0.5364 28 H4 -1.1395 1.8168 0.0444 H 1 <0> 0.0963 29 H5 -2.1289 0.3381 -0.0098 H 1 <0> 0.0909 30 H6 -1.3143 0.8090 1.5011 H 1 <0> 0.0845 31 H7 1.5934 -0.4553 -2.7457 H 1 <0> 0.0778 32 H8 2.1442 -0.5702 -1.0498 H 1 <0> 0.0827 33 H9 2.2465 -2.7100 -2.8262 H 1 <0> 0.0710 34 H10 2.0654 -2.9230 -1.0539 H 1 <0> 0.0717 35 H11 -2.6514 -1.6852 -0.7598 H 1 <0> 0.0637 36 H12 -2.2596 -2.0624 -2.4604 H 1 <0> 0.0751 37 H13 -2.2429 -4.0271 -0.1183 H 1 <0> 0.0745 38 H14 -3.4531 -3.9641 -1.4143 H 1 <0> 0.0656 39 H15 0.4621 -5.0466 -3.8618 H 1 <0> 0.0767 40 H16 1.8037 -5.1874 -2.6967 H 1 <0> 0.0748 41 H17 1.1005 -7.5277 -2.8571 H 1 <0> 0.1089 42 H18 -3.9710 -5.8992 -2.0926 H 1 <0> 0.0808 43 H19 -3.0373 -6.5205 -3.4741 H 1 <0> 0.0679 44 H20 -3.7156 -8.0621 -0.9267 H 1 <0> 0.1016 45 H21 -4.4505 -8.3096 -2.5316 H 1 <0> 0.0904 46 H22 -0.2698 -9.1999 -2.4572 H 1 <0> 0.0981 47 H23 -0.9680 -8.8655 -0.8491 H 1 <0> 0.1048 48 H24 -2.9376 -5.6353 0.0969 H 1 <0> 0.0689 49 H25 -2.3450 -7.3135 0.0713 H 1 <0> 0.0561 50 H26 -1.2074 -5.9720 0.3444 H 1 <0> 0.0584 51 H27 -0.8114 -2.0419 1.0213 H 1 <0> 0.0530 52 H28 -0.5943 -3.6900 0.3848 H 1 <0> 0.0783 53 H29 0.7954 -2.5817 0.4781 H 1 <0> 0.0654 54 H30 -0.4363 0.8645 -2.4566 H 1 <0> 0.3781 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 2 36 17 41 1 37 18 24 1 38 18 19 1 39 19 20 1 40 19 25 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 2 48 22 24 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC01845768 26 26 0 0 0 SMALL USER_CHARGES N-methyl-4-oxo-4-(3-pyridyl)butanamide @ATOM 1 C1 0.1619 0.9601 -4.8946 C.3 1 <0> 0.0850 2 N1 -0.5238 1.4325 -3.6893 N.am 1 <0> -0.7363 3 C2 -0.0473 1.1066 -2.4714 C.2 1 <0> 0.5115 4 O1 0.9491 0.4223 -2.3733 O.2 1 <0> -0.5391 5 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1344 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1417 7 C5 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4038 8 O2 -1.7143 2.2560 1.1498 O.2 1 <0> -0.4487 9 C6 -0.1978 1.2160 2.5777 C.ar 1 <0> -0.2273 10 C7 -0.8414 1.6666 3.7401 C.ar 1 <0> -0.0176 11 C8 -0.3145 1.2989 4.9646 C.ar 1 <0> -0.1842 12 C9 0.8258 0.5157 5.0045 C.ar 1 <0> 0.1302 13 N2 1.4142 0.1102 3.8952 N.ar 1 <0> -0.4909 14 C10 0.9498 0.4278 2.7050 C.ar 1 <0> 0.1501 15 H1 1.1845 1.3373 -4.9023 H 1 <0> 0.0609 16 H2 0.1767 -0.1298 -4.9006 H 1 <0> 0.0608 17 H3 -0.3653 1.3211 -5.7777 H 1 <0> 0.0767 18 H4 -1.3208 1.9799 -3.7677 H 1 <0> 0.4042 19 H5 -1.7753 1.2154 -1.2238 H 1 <0> 0.1023 20 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.1028 21 H7 0.0008 0.0859 0.0024 H 1 <0> 0.0993 22 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1114 23 H9 -1.7276 2.2808 3.6800 H 1 <0> 0.1458 24 H10 -0.7854 1.6238 5.8807 H 1 <0> 0.1442 25 H11 1.2414 0.2317 5.9600 H 1 <0> 0.1635 26 H12 1.4593 0.0764 1.8199 H 1 <0> 0.1676 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 am 6 2 18 1 7 3 4 2 8 3 5 1 9 5 6 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 21 1 14 6 22 1 15 7 8 2 16 7 9 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 24 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 14 26 1 @MOLECULE ZINC62227204 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1491 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.0921 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0660 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0663 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.1133 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1164 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.2980 8 C7 -2.3749 0.0675 0.0250 C.3 1 <0> 0.2219 9 H1 -2.3210 0.8158 0.8158 H 1 <0> 0.0621 10 C8 -3.5645 -0.8614 0.2814 C.3 1 <0> 0.1042 11 H2 -3.5951 -1.6345 -0.4864 H 1 <0> 0.0902 12 C9 -4.8593 -0.0442 0.2368 C.3 1 <0> 0.1274 13 H3 -4.8506 0.6968 1.0362 H 1 <0> 0.0740 14 C10 -4.9565 0.6645 -1.1177 C.3 1 <0> 0.0626 15 H4 -5.8474 1.2922 -1.1373 H 1 <0> 0.0777 16 C11 -3.7131 1.5344 -1.3200 C.3 1 <0> -0.0039 17 H5 -3.6768 2.3020 -0.5470 H 1 <0> 0.0620 18 O2 -2.5432 0.7181 -1.2361 O.3 1 <0> -0.3467 19 C12 -3.7732 2.1892 -2.6760 C.2 1 <0> 0.5053 20 O3 -4.6489 3.0008 -2.9228 O.co2 1 <0> -0.6856 21 O4 -2.9460 1.9073 -3.5263 O.co2 1 <0> -0.6566 22 O5 -5.0349 -0.3087 -2.1612 O.3 1 <0> -0.5477 23 O6 -5.9801 -0.9148 0.4043 O.3 1 <0> -0.5430 24 O7 -3.4266 -1.4702 1.5669 O.3 1 <0> -0.5533 25 C13 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.1790 26 C14 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0624 27 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5952 28 H6 3.9751 2.7941 -0.0208 H 1 <0> 0.4148 29 C15 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0386 30 C16 4.4190 -2.2661 -1.4892 C.3 1 <0> 0.0781 31 O8 4.9389 -3.5971 -1.5013 O.3 1 <0> -0.5791 32 H7 -0.9621 1.9101 0.0260 H 1 <0> 0.1333 33 H8 1.1325 3.1852 0.0080 H 1 <0> 0.1234 34 H9 1.2172 -1.7637 -0.0192 H 1 <0> 0.1290 35 H10 -5.0988 0.0704 -3.0485 H 1 <0> 0.3861 36 H11 -6.8350 -0.4633 0.3864 H 1 <0> 0.3779 37 H12 -2.6243 -2.0006 1.6668 H 1 <0> 0.3827 38 H13 5.6093 0.8408 -0.0472 H 1 <0> 0.1682 39 H14 5.3681 -1.7548 0.3759 H 1 <0> 0.0730 40 H15 3.7180 -2.4009 0.5433 H 1 <0> 0.0763 41 H16 3.4152 -2.2643 -1.9140 H 1 <0> 0.0498 42 H17 5.0652 -1.6182 -2.0814 H 1 <0> 0.0437 43 H18 5.0019 -3.9867 -2.3841 H 1 <0> 0.3790 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 27 1 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 23 1 23 14 15 1 24 14 16 1 25 14 22 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 2 30 19 21 1 31 22 35 1 32 23 36 1 33 24 37 1 34 25 26 2 35 25 29 1 36 26 27 1 37 26 38 1 38 27 28 1 39 29 30 1 40 29 39 1 41 29 40 1 42 30 31 1 43 30 41 1 44 30 42 1 45 31 43 1 @MOLECULE ZINC62227206 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1519 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.0932 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0648 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0676 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.1158 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1121 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.3232 8 C7 -2.3749 0.0675 0.0250 C.3 1 <0> 0.2072 9 H1 -2.3746 0.7644 -0.8131 H 1 <0> 0.1074 10 C8 -3.5769 -0.8732 -0.0938 C.3 1 <0> 0.1086 11 H2 -4.4960 -0.2880 -0.1227 H 1 <0> 0.0980 12 C9 -3.6042 -1.8097 1.1181 C.3 1 <0> 0.1253 13 H3 -2.7080 -2.4301 1.1197 H 1 <0> 0.0800 14 C10 -3.6481 -0.9693 2.3980 C.3 1 <0> 0.0651 15 H4 -3.6119 -1.6266 3.2667 H 1 <0> 0.0740 16 C11 -2.4434 -0.0249 2.4206 C.3 1 <0> -0.0069 17 H5 -1.5236 -0.6094 2.4400 H 1 <0> 0.0676 18 O2 -2.4614 0.7965 1.2511 O.3 1 <0> -0.3367 19 C12 -2.5110 0.8467 3.6481 C.2 1 <0> 0.5058 20 O3 -2.4165 0.3473 4.7563 O.co2 1 <0> -0.6864 21 O4 -2.6602 2.0513 3.5330 O.co2 1 <0> -0.6637 22 O5 -4.8556 -0.2057 2.4267 O.3 1 <0> -0.5523 23 O6 -4.7628 -2.6436 1.0517 O.3 1 <0> -0.5491 24 O7 -3.4635 -1.6438 -1.2919 O.3 1 <0> -0.5458 25 C13 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.1790 26 C14 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0613 27 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5955 28 H6 3.9751 2.7941 -0.0208 H 1 <0> 0.4143 29 C15 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0403 30 C16 4.4190 -2.2661 -1.4892 C.3 1 <0> 0.0806 31 O8 4.9389 -3.5971 -1.5013 O.3 1 <0> -0.5779 32 H7 -0.9621 1.9101 0.0260 H 1 <0> 0.1420 33 H8 1.1325 3.1852 0.0080 H 1 <0> 0.1227 34 H9 1.2172 -1.7637 -0.0192 H 1 <0> 0.1267 35 H10 -4.9501 0.3513 3.2115 H 1 <0> 0.3850 36 H11 -4.8441 -3.2632 1.7897 H 1 <0> 0.3760 37 H12 -3.4362 -1.1131 -2.0998 H 1 <0> 0.3744 38 H13 5.6093 0.8408 -0.0472 H 1 <0> 0.1676 39 H14 5.3681 -1.7548 0.3759 H 1 <0> 0.0734 40 H15 3.7180 -2.4009 0.5433 H 1 <0> 0.0770 41 H16 3.4152 -2.2643 -1.9140 H 1 <0> 0.0478 42 H17 5.0652 -1.6182 -2.0814 H 1 <0> 0.0428 43 H18 5.0019 -3.9867 -2.3841 H 1 <0> 0.3776 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 27 1 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 34 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 23 1 23 14 15 1 24 14 16 1 25 14 22 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 2 30 19 21 1 31 22 35 1 32 23 36 1 33 24 37 1 34 25 26 2 35 25 29 1 36 26 27 1 37 26 38 1 38 27 28 1 39 29 30 1 40 29 39 1 41 29 40 1 42 30 31 1 43 30 41 1 44 30 42 1 45 31 43 1 @MOLECULE ZINC04095934 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0205 1.4761 -0.0099 C.3 1 <0> -0.1491 2 C2 0.0301 -0.0538 -0.0108 C.3 1 <0> -0.1062 3 C3 -1.4091 -0.5729 0.0014 C.3 1 <0> -0.4582 4 S1 -1.3976 -2.3869 0.0003 S.o 1 <0> 1.3370 5 O1 -0.9115 -2.8582 1.2496 O.2 1 <0> -0.8423 6 C4 -3.1045 -2.8240 0.0148 C.ar 1 <0> -0.4515 7 C5 -3.7633 -2.9900 1.2213 C.ar 1 <0> -0.0390 8 C6 -5.1006 -3.3324 1.2429 C.ar 1 <0> -0.1123 9 C7 -5.7880 -3.5106 0.0506 C.ar 1 <0> 0.1161 10 C8 -5.1238 -3.3427 -1.1659 C.ar 1 <0> 0.0680 11 C9 -3.7806 -2.9938 -1.1768 C.ar 1 <0> -0.0143 12 N1 -6.0506 -3.5819 -2.1761 N.pl3 1 <0> -0.5839 13 C10 -7.2433 -3.8863 -1.5970 C.2 1 <0> 0.6703 14 N2 -7.1054 -3.8485 -0.2442 N.pl3 1 <0> -0.6122 15 H1 -7.8051 -4.0265 0.4036 H 1 <0> 0.4533 16 N3 -8.3636 -4.1743 -2.2484 N.2 1 <0> -0.6386 17 C11 -9.4476 -4.5669 -1.5724 C.2 1 <0> 0.6415 18 O2 -9.4383 -4.5686 -0.3547 O.2 1 <0> -0.6182 19 O3 -10.5529 -4.9614 -2.2394 O.3 1 <0> -0.3321 20 C12 -11.6747 -5.3680 -1.4531 C.3 1 <0> 0.0462 21 H2 1.0458 1.8459 -0.0185 H 1 <0> 0.0588 22 H3 -0.5033 1.8367 -0.8952 H 1 <0> 0.0579 23 H4 -0.4879 1.8357 0.8847 H 1 <0> 0.0528 24 H5 0.5385 -0.4134 -0.9054 H 1 <0> 0.0760 25 H6 0.5539 -0.4144 0.8745 H 1 <0> 0.0664 26 H7 -1.9175 -0.2133 0.8960 H 1 <0> 0.0876 27 H8 -1.9328 -0.2124 -0.8839 H 1 <0> 0.1174 28 H9 -3.2287 -2.8514 2.1494 H 1 <0> 0.1416 29 H10 -5.6107 -3.4617 2.1860 H 1 <0> 0.1390 30 H11 -3.2642 -2.8594 -2.1157 H 1 <0> 0.1530 31 H12 -5.8763 -3.5385 -3.1293 H 1 <0> 0.4504 32 H13 -12.4932 -5.6595 -2.1112 H 1 <0> 0.1056 33 H14 -11.3922 -6.2148 -0.8276 H 1 <0> 0.0593 34 H15 -11.9943 -4.5398 -0.8206 H 1 <0> 0.0594 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 2 12 4 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 28 1 17 8 9 ar 18 8 29 1 19 9 10 ar 20 9 14 1 21 10 11 ar 22 10 12 1 23 11 30 1 24 12 13 1 25 12 31 1 26 13 16 2 27 13 14 1 28 14 15 1 29 16 17 1 30 17 19 1 31 17 18 2 32 19 20 1 33 20 32 1 34 20 33 1 35 20 34 1 @MOLECULE ZINC00404444 18 18 0 0 0 SMALL USER_CHARGES N-methylpyridine-3-carboxamide @ATOM 1 C1 3.4799 6.1551 0.0029 C.3 1 <0> 0.0860 2 N1 2.2569 5.3487 0.0098 N.am 1 <0> -0.7300 3 C2 2.3367 4.0033 0.0018 C.2 1 <0> 0.5623 4 O1 3.4235 3.4591 -0.0112 O.2 1 <0> -0.5310 5 C3 1.1025 3.1895 0.0087 C.ar 1 <0> -0.1915 6 C4 1.1718 1.7910 0.0005 C.ar 1 <0> -0.0158 7 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1773 8 C6 -1.2159 1.7585 0.0173 C.ar 1 <0> 0.1239 9 N2 -1.2505 3.0773 0.0311 N.ar 1 <0> -0.4872 10 C7 -0.1510 3.8021 0.0240 C.ar 1 <0> 0.1345 11 H1 4.0743 5.9213 0.8863 H 1 <0> 0.0634 12 H2 4.0579 5.9310 -0.8936 H 1 <0> 0.0634 13 H3 3.2176 7.2131 0.0111 H 1 <0> 0.0799 14 H4 1.3896 5.7830 0.0201 H 1 <0> 0.4023 15 H5 2.1251 1.2838 -0.0117 H 1 <0> 0.1488 16 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1459 17 H7 -2.1419 1.2028 0.0183 H 1 <0> 0.1642 18 H8 -0.2202 4.8798 0.0305 H 1 <0> 0.1582 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 am 6 2 14 1 7 3 4 2 8 3 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 15 1 13 7 8 ar 14 7 16 1 15 8 9 ar 16 8 17 1 17 9 10 ar 18 10 18 1 @MOLECULE ZINC00000017 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0205 1.4761 -0.0099 C.3 1 <0> -0.1491 2 C2 0.0301 -0.0538 -0.0108 C.3 1 <0> -0.1062 3 C3 -1.4091 -0.5729 0.0014 C.3 1 <0> -0.4582 4 S1 -1.3976 -2.3869 0.0003 S.o 1 <0> 1.3379 5 O1 -0.9331 -2.8569 -1.2577 O.2 1 <0> -0.8451 6 C4 -3.1045 -2.8240 0.0148 C.ar 1 <0> -0.4513 7 C5 -3.7633 -2.9900 1.2213 C.ar 1 <0> -0.0268 8 C6 -5.1006 -3.3324 1.2429 C.ar 1 <0> -0.1142 9 C7 -5.7880 -3.5106 0.0506 C.ar 1 <0> 0.1160 10 C8 -5.1238 -3.3427 -1.1659 C.ar 1 <0> 0.0690 11 C9 -3.7806 -2.9938 -1.1768 C.ar 1 <0> -0.0266 12 N1 -6.0506 -3.5819 -2.1761 N.pl3 1 <0> -0.5860 13 C10 -7.2433 -3.8863 -1.5970 C.2 1 <0> 0.6704 14 N2 -7.1054 -3.8485 -0.2442 N.pl3 1 <0> -0.6113 15 H1 -7.8051 -4.0265 0.4036 H 1 <0> 0.4538 16 N3 -8.3636 -4.1743 -2.2484 N.2 1 <0> -0.6395 17 C11 -9.4476 -4.5669 -1.5724 C.2 1 <0> 0.6422 18 O2 -9.4383 -4.5686 -0.3547 O.2 1 <0> -0.6183 19 O3 -10.5529 -4.9614 -2.2394 O.3 1 <0> -0.3323 20 C12 -11.6747 -5.3680 -1.4531 C.3 1 <0> 0.0463 21 H2 1.0458 1.8459 -0.0185 H 1 <0> 0.0588 22 H3 -0.5033 1.8367 -0.8952 H 1 <0> 0.0526 23 H4 -0.4879 1.8357 0.8847 H 1 <0> 0.0581 24 H5 0.5385 -0.4134 -0.9054 H 1 <0> 0.0661 25 H6 0.5539 -0.4144 0.8745 H 1 <0> 0.0763 26 H7 -1.9175 -0.2133 0.8960 H 1 <0> 0.1184 27 H8 -1.9328 -0.2124 -0.8839 H 1 <0> 0.0866 28 H9 -3.2287 -2.8514 2.1494 H 1 <0> 0.1542 29 H10 -5.6107 -3.4617 2.1860 H 1 <0> 0.1439 30 H11 -3.2642 -2.8594 -2.1157 H 1 <0> 0.1406 31 H12 -5.8763 -3.5385 -3.1293 H 1 <0> 0.4495 32 H13 -12.4932 -5.6595 -2.1112 H 1 <0> 0.1054 33 H14 -11.3922 -6.2148 -0.8276 H 1 <0> 0.0594 34 H15 -11.9943 -4.5398 -0.8206 H 1 <0> 0.0596 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 2 12 4 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 28 1 17 8 9 ar 18 8 29 1 19 9 10 ar 20 9 14 1 21 10 11 ar 22 10 12 1 23 11 30 1 24 12 13 1 25 12 31 1 26 13 16 2 27 13 14 1 28 14 15 1 29 16 17 1 30 17 19 1 31 17 18 2 32 19 20 1 33 20 32 1 34 20 33 1 35 20 34 1 @MOLECULE ZINC00388507 12 12 0 0 0 SMALL USER_CHARGES 1,4-dichlorobenzene @ATOM 1 C1 -0.0167 1.3778 0.0096 C.ar 1 <0> -0.0981 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0981 3 C3 1.2095 -0.6795 -0.0132 C.ar 1 <0> -0.0336 4 C4 2.3981 0.0286 -0.0212 C.ar 1 <0> -0.0981 5 C5 2.3794 1.4104 -0.0146 C.ar 1 <0> -0.0981 6 C6 1.1720 2.0858 0.0021 C.ar 1 <0> -0.0336 7 Cl1 1.1484 3.8216 0.0111 Cl 1 <0> -0.0586 8 Cl2 1.2330 -2.4153 -0.0216 Cl 1 <0> -0.0586 9 H1 -0.9592 1.9050 0.0170 H 1 <0> 0.1442 10 H2 -0.9258 -0.5567 0.0083 H 1 <0> 0.1442 11 H3 3.3406 -0.4987 -0.0324 H 1 <0> 0.1442 12 H4 3.3072 1.9631 -0.0201 H 1 <0> 0.1442 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 12 1 12 6 7 1 @MOLECULE ZINC04096703 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0887 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1030 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0938 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0908 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0805 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0867 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0812 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0651 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0936 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2158 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1060 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3631 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.3813 14 C7 2.8509 -2.0738 0.2963 C.3 1 <0> 0.0749 15 C8 3.5846 -2.6485 -0.9172 C.3 1 <0> 0.1158 16 C9 5.0892 -2.4110 -0.7637 C.3 1 <0> 0.0906 17 H6 5.2802 -1.3435 -0.6541 H 1 <0> 0.0806 18 C10 5.8106 -2.9349 -2.0093 C.3 1 <0> 0.0848 19 H7 5.6607 -4.0114 -2.0917 H 1 <0> 0.0768 20 C11 5.2360 -2.2411 -3.2482 C.3 1 <0> 0.0572 21 H8 5.4300 -1.1702 -3.1888 H 1 <0> 0.0826 22 C12 3.7258 -2.4851 -3.3057 C.3 1 <0> 0.2393 23 H9 3.5337 -3.5534 -3.4059 H 1 <0> 0.0651 24 O3 3.1205 -2.0027 -2.1045 O.3 1 <0> -0.3838 25 O4 3.1739 -1.7944 -4.4284 O.3 1 <0> -0.5421 26 O5 5.8521 -2.7736 -4.4225 O.3 1 <0> -0.5570 27 O6 7.2078 -2.6533 -1.9064 O.3 1 <0> -0.5557 28 O7 5.5662 -3.1026 0.3923 O.3 1 <0> -0.5505 29 O8 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5529 30 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5625 31 O10 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5502 32 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5668 33 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0616 34 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0659 35 H12 2.9723 -0.9908 0.3149 H 1 <0> 0.0723 36 H13 3.2667 -2.5018 1.2084 H 1 <0> 0.0815 37 H14 3.3905 -3.7188 -0.9860 H 1 <0> 0.0826 38 H15 2.2183 -1.9046 -4.5271 H 1 <0> 0.3954 39 H16 5.5351 -2.3789 -5.2464 H 1 <0> 0.3950 40 H17 7.7272 -2.9581 -2.6629 H 1 <0> 0.3950 41 H18 6.5141 -2.9960 0.5510 H 1 <0> 0.3952 42 H19 -0.2092 -4.2863 2.0604 H 1 <0> 0.3857 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3930 44 H21 -3.1339 -0.3252 0.9618 H 1 <0> 0.3872 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 35 1 23 14 36 1 24 15 24 1 25 15 16 1 26 15 37 1 27 16 17 1 28 16 18 1 29 16 28 1 30 18 19 1 31 18 20 1 32 18 27 1 33 20 21 1 34 20 22 1 35 20 26 1 36 22 23 1 37 22 24 1 38 22 25 1 39 25 38 1 40 26 39 1 41 27 40 1 42 28 41 1 43 29 42 1 44 30 43 1 45 31 44 1 46 32 45 1 @MOLECULE ZINC00896628 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2011 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3932 3 O1 1.0602 -0.5960 -0.0113 O.2 1 <0> -0.4568 4 C3 -1.2623 -0.7572 0.0100 C.ar 1 <0> -0.1749 5 C4 -2.4848 -0.0781 0.0195 C.ar 1 <0> -0.0731 6 C5 -3.6652 -0.7909 0.0265 C.ar 1 <0> -0.1339 7 C6 -3.6421 -2.1747 0.0242 C.ar 1 <0> -0.0878 8 C7 -2.4363 -2.8540 0.0153 C.ar 1 <0> -0.1327 9 C8 -1.2475 -2.1556 0.0024 C.ar 1 <0> -0.0627 10 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0861 11 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0944 12 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0944 13 H4 -2.5044 1.0017 0.0217 H 1 <0> 0.1330 14 H5 -4.6101 -0.2679 0.0342 H 1 <0> 0.1302 15 H6 -4.5700 -2.7274 0.0297 H 1 <0> 0.1283 16 H7 -2.4266 -3.9340 0.0139 H 1 <0> 0.1300 17 H8 -0.3074 -2.6871 -0.0091 H 1 <0> 0.1333 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 13 1 11 6 7 ar 12 6 14 1 13 7 8 ar 14 7 15 1 15 8 9 ar 16 8 16 1 17 9 17 1 @MOLECULE ZINC04099200 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0204 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2973 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.1576 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2512 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1438 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4825 7 C5 -2.5196 -2.6368 0.0171 C.ar 1 <0> 0.1623 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0154 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.3147 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0266 11 C8 -2.6170 -4.1407 0.0163 C.3 1 <0> -0.4113 12 S1 -2.6684 -4.7423 -1.6943 S.o 1 <0> 1.4057 13 O3 -3.9053 -4.3738 -2.2890 O.2 1 <0> -0.7823 14 C9 -2.7805 -6.4928 -1.5273 C.2 1 <0> -0.0740 15 N2 -1.7166 -7.3392 -1.4561 N.pl3 1 <0> -0.5567 16 H1 -0.7799 -7.0893 -1.4876 H 1 <0> 0.4315 17 C10 -2.2181 -8.6193 -1.3304 C.ar 1 <0> 0.0994 18 C11 -1.6399 -9.8761 -1.2166 C.ar 1 <0> -0.1403 19 C12 -2.4476 -10.9932 -1.1041 C.ar 1 <0> 0.1379 20 C13 -3.8337 -10.8615 -1.1048 C.ar 1 <0> -0.1949 21 C14 -4.4153 -9.6312 -1.2161 C.ar 1 <0> -0.0097 22 C15 -3.6171 -8.4897 -1.3307 C.ar 1 <0> 0.0092 23 N3 -3.8917 -7.1642 -1.4484 N.2 1 <0> -0.4160 24 O4 -1.8853 -12.2259 -0.9929 O.3 1 <0> -0.3167 25 C16 -2.7762 -13.3375 -0.8802 C.3 1 <0> 0.4131 26 F1 -3.5725 -13.1833 0.2597 F 1 <0> -0.1961 27 F2 -3.5926 -13.3977 -2.0147 F 1 <0> -0.1957 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1081 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0623 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0601 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1485 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.1681 33 H7 -0.3207 -3.7319 1.8158 H 1 <0> 0.0473 34 H8 1.3093 -3.7464 1.1009 H 1 <0> 0.1022 35 H9 0.6638 -2.2490 1.8147 H 1 <0> 0.0496 36 H10 -1.7486 -4.5613 0.5234 H 1 <0> 0.1356 37 H11 -3.5248 -4.4463 0.5364 H 1 <0> 0.1229 38 H12 -0.5650 -9.9811 -1.2162 H 1 <0> 0.1415 39 H13 -4.4546 -11.7408 -1.0167 H 1 <0> 0.1437 40 H14 -5.4914 -9.5402 -1.2151 H 1 <0> 0.1407 41 H15 -2.1993 -14.2587 -0.7985 H 1 <0> 0.1859 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 1 16 9 10 1 17 10 33 1 18 10 34 1 19 10 35 1 20 11 12 1 21 11 36 1 22 11 37 1 23 12 13 2 24 12 14 1 25 14 23 2 26 14 15 1 27 15 16 1 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 38 1 33 19 20 ar 34 19 24 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 1 40 24 25 1 41 25 26 1 42 25 27 1 43 25 41 1 @MOLECULE ZINC00391840 31 33 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol @ATOM 1 C1 0.4658 7.9411 1.2469 C.ar 1 <0> -0.0193 2 C2 0.2881 9.3075 1.2539 C.ar 1 <0> -0.1610 3 C3 0.2889 10.0159 0.0588 C.ar 1 <0> 0.2110 4 C4 0.4735 9.3507 -1.1468 C.ar 1 <0> -0.2141 5 C5 0.6576 7.9852 -1.1611 C.ar 1 <0> -0.0192 6 C6 0.6579 7.2701 0.0379 C.ar 1 <0> -0.1651 7 C7 0.8552 5.8042 0.0267 C.2 1 <0> 0.2475 8 C8 2.1657 5.2995 0.1141 C.2 1 <0> 0.0736 9 C9 2.3311 3.9317 0.1023 C.2 1 <0> -0.0068 10 C10 1.1435 3.1765 0.0028 C.ar 1 <0> -0.1607 11 C11 1.1656 1.7701 -0.0187 C.ar 1 <0> 0.2615 12 C12 -0.0089 1.0773 -0.1157 C.ar 1 <0> -0.2431 13 C13 -1.2271 1.7543 -0.1992 C.ar 1 <0> 0.2969 14 C14 -1.2770 3.1310 -0.1748 C.ar 1 <0> -0.2841 15 C15 -0.0894 3.8719 -0.0756 C.ar 1 <0> 0.1680 16 O1 -0.1166 5.0892 -0.0567 O.3 1 <0> -0.0209 17 O2 -2.3808 1.0451 -0.3009 O.3 1 <0> -0.4765 18 O3 2.3465 1.1047 0.0568 O.3 1 <0> -0.4853 19 O4 3.2342 6.1345 0.2071 O.3 1 <0> -0.4618 20 O5 0.1083 11.3617 0.0691 O.3 1 <0> -0.4964 21 H1 0.4607 7.3904 2.1760 H 1 <0> 0.1388 22 H2 0.1439 9.8279 2.1892 H 1 <0> 0.1479 23 H3 0.4732 9.9046 -2.0740 H 1 <0> 0.1458 24 H4 0.8011 7.4688 -2.0987 H 1 <0> 0.1345 25 H5 3.3047 3.4686 0.1660 H 1 <0> 0.1945 26 H6 0.0060 -0.0025 -0.1324 H 1 <0> 0.1671 27 H7 -2.2280 3.6391 -0.2357 H 1 <0> 0.1708 28 H8 -3.3451 1.5701 -0.3672 H 1 <0> 0.4650 29 H9 2.3602 0.0049 0.0397 H 1 <0> 0.4731 30 H10 4.2512 5.7209 0.2745 H 1 <0> 0.4679 31 H11 0.1087 11.9239 -0.8764 H 1 <0> 0.4505 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 16 2 14 7 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 9 25 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 17 1 27 14 15 ar 28 14 27 1 29 15 16 1 30 17 28 1 31 18 29 1 32 19 30 1 33 20 31 1 @MOLECULE ZINC03831598 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 5.5237 1.8867 4.2726 C.3 1 <0> -0.1454 2 C2 4.5221 2.1795 3.1538 C.3 1 <0> -0.0872 3 H1 4.8118 3.0945 2.6371 H 1 <0> 0.0649 4 C3 4.5111 1.0151 2.1614 C.3 1 <0> -0.0997 5 C4 5.9340 0.4808 1.9862 C.3 1 <0> -0.1613 6 C5 5.9231 -0.6662 1.0088 C.2 1 <0> 0.4558 7 O1 4.8839 -1.0200 0.5040 O.co2 1 <0> -0.6389 8 C6 3.1302 2.3519 3.7503 C.3 1 <0> -0.0746 9 H2 3.1411 3.0685 4.5669 H 1 <0> 0.0624 10 C7 2.5889 0.9822 4.2392 C.3 1 <0> -0.1241 11 C8 1.5925 0.4909 3.1546 C.3 1 <0> -0.1015 12 C9 1.8356 1.4450 1.9751 C.3 1 <0> -0.1093 13 H3 2.7667 1.1180 1.4685 H 1 <0> 0.1201 14 C10 2.0931 2.7833 2.6942 C.3 1 <0> -0.0472 15 C11 2.5226 3.8629 1.7393 C.3 1 <0> -0.1033 16 C12 1.7933 3.7442 0.3938 C.3 1 <0> -0.1064 17 C13 0.4887 2.9707 0.5185 C.3 1 <0> -0.0630 18 H4 -0.1583 3.4540 1.2504 H 1 <0> 0.0751 19 C14 0.7575 1.5271 0.9359 C.3 1 <0> -0.0617 20 H5 1.1495 1.0069 0.0364 H 1 <0> 0.0716 21 C15 -0.5350 0.8173 1.3165 C.3 1 <0> 0.1176 22 H6 -0.8696 1.1427 2.2973 H 1 <0> 0.0517 23 C16 -1.6202 1.1469 0.2763 C.3 1 <0> -0.1425 24 C17 -0.9312 1.6092 -0.9980 C.3 1 <0> -0.0762 25 H7 -0.1240 0.8907 -1.2213 H 1 <0> 0.0777 26 C18 -0.2927 2.9832 -0.7958 C.3 1 <0> -0.0513 27 C19 0.5812 3.3038 -1.9997 C.3 1 <0> -0.1047 28 C20 -0.2628 3.2843 -3.2758 C.3 1 <0> -0.1486 29 C21 -0.9987 1.9600 -3.4474 C.3 1 <0> 0.1051 30 H8 -0.2707 1.1603 -3.5998 H 1 <0> 0.0541 31 C22 -1.8512 1.6364 -2.2121 C.3 1 <0> -0.1008 32 O2 -1.8479 2.0378 -4.5958 O.3 1 <0> -0.5728 33 C23 -1.3758 4.0562 -0.6646 C.3 1 <0> -0.1446 34 O3 -0.3211 -0.5964 1.3228 O.3 1 <0> -0.5548 35 C24 0.8579 3.2443 3.4880 C.3 1 <0> -0.1446 36 H9 5.2935 0.9211 4.7228 H 1 <0> 0.0539 37 H10 6.5325 1.8641 3.8604 H 1 <0> 0.0584 38 H11 5.4588 2.6662 5.0317 H 1 <0> 0.0422 39 H12 3.8687 0.2204 2.5408 H 1 <0> 0.0768 40 H13 4.1318 1.3608 1.1998 H 1 <0> 0.0663 41 H14 6.5763 1.2755 1.6068 H 1 <0> 0.0566 42 H15 6.3132 0.1351 2.9479 H 1 <0> 0.0644 43 H16 3.4108 0.2742 4.3401 H 1 <0> 0.0684 44 H17 2.0783 1.1030 5.1931 H 1 <0> 0.0511 45 H18 1.8298 -0.5359 2.8633 H 1 <0> 0.0670 46 H19 0.5680 0.5489 3.5129 H 1 <0> 0.0550 47 H20 3.5988 3.8455 1.5528 H 1 <0> 0.0673 48 H21 2.2912 4.8478 2.1791 H 1 <0> 0.0501 49 H22 2.4482 3.2428 -0.3248 H 1 <0> 0.0636 50 H23 1.5833 4.7514 0.0163 H 1 <0> 0.0571 51 H24 -2.1978 0.2420 0.0694 H 1 <0> 0.0665 52 H25 -2.2816 1.9137 0.6665 H 1 <0> 0.0674 53 H26 1.0271 4.2931 -1.8758 H 1 <0> 0.0695 54 H27 1.3790 2.5619 -2.0788 H 1 <0> 0.0680 55 H28 0.4066 3.4232 -4.1360 H 1 <0> 0.0568 56 H29 -0.9753 4.1067 -3.2767 H 1 <0> 0.0695 57 H30 -2.2953 0.6396 -2.3435 H 1 <0> 0.0619 58 H31 -2.6537 2.3550 -2.1005 H 1 <0> 0.0714 59 H32 -1.3802 2.2396 -5.4178 H 1 <0> 0.3752 60 H33 -0.9082 5.0245 -0.4862 H 1 <0> 0.0526 61 H34 -1.9588 4.0984 -1.5846 H 1 <0> 0.0570 62 H35 -2.0318 3.8102 0.1703 H 1 <0> 0.0529 63 H36 -1.1049 -1.1118 1.5574 H 1 <0> 0.3685 64 H37 0.0937 3.5996 2.7968 H 1 <0> 0.0547 65 H38 0.4646 2.4080 4.0660 H 1 <0> 0.0556 66 H39 1.1407 4.0517 4.1635 H 1 <0> 0.0458 67 O4 7.0680 -1.2947 0.6989 O.co2 1 <0> -0.7832 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC18068098 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0476 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0829 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1144 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0448 5 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0829 6 H2 -0.8859 -2.4847 -0.8453 H 1 <0> 0.1144 7 C5 -2.8591 -2.5777 0.0142 C.3 1 <0> 0.0476 8 O1 -2.8499 -4.0066 0.0059 O.3 1 <0> -0.5652 9 O2 -0.7674 -2.4394 1.2168 O.3 1 <0> -0.5260 10 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5516 11 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5259 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5652 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0544 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0547 15 H5 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1200 16 H6 -3.3670 -2.2228 0.9110 H 1 <0> 0.0546 17 H7 -3.3834 -2.2125 -0.8688 H 1 <0> 0.0544 18 H8 -3.7307 -4.4056 0.0117 H 1 <0> 0.3815 19 H9 -1.1894 -2.0946 2.0156 H 1 <0> 0.3629 20 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3724 21 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3629 22 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 10 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 9 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 10 20 1 20 11 21 1 21 12 22 1 @MOLECULE ZINC03831599 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -3.5572 2.7912 0.9683 C.3 1 <0> -0.1597 2 C2 -3.7932 1.5936 0.0457 C.3 1 <0> -0.0839 3 H1 -3.2228 0.7382 0.4076 H 1 <0> 0.0668 4 C3 -3.3401 1.9455 -1.3727 C.3 1 <0> -0.0904 5 C4 -1.8196 2.1148 -1.3951 C.3 1 <0> -0.1571 6 C5 -1.3733 2.4614 -2.7921 C.2 1 <0> 0.4568 7 O1 -2.1878 2.5626 -3.6789 O.co2 1 <0> -0.6428 8 C6 -5.2765 1.2465 0.0335 C.3 1 <0> -0.0757 9 H2 -5.5018 0.5248 -0.7483 H 1 <0> 0.0676 10 C7 -6.1198 2.5339 -0.1640 C.3 1 <0> -0.1260 11 C8 -6.6879 2.9064 1.2315 C.3 1 <0> -0.1021 12 C9 -5.8980 2.0110 2.1983 C.3 1 <0> -0.0987 13 H3 -4.8939 2.4648 2.3294 H 1 <0> 0.1001 14 C10 -5.7614 0.7051 1.3920 C.3 1 <0> -0.0463 15 C11 -4.8624 -0.2870 2.0767 C.3 1 <0> -0.1073 16 C12 -5.0025 -0.2066 3.6045 C.3 1 <0> -0.1041 17 C13 -6.3570 0.3529 4.0118 C.3 1 <0> -0.0665 18 H4 -7.1503 -0.2457 3.5632 H 1 <0> 0.0775 19 C14 -6.4893 1.8061 3.5619 C.3 1 <0> -0.0591 20 H5 -5.8784 2.4117 4.2640 H 1 <0> 0.0664 21 C15 -7.9253 2.2926 3.7039 C.3 1 <0> 0.1165 22 H6 -8.5426 1.8888 2.9066 H 1 <0> 0.0553 23 C16 -8.4839 1.8284 5.0606 C.3 1 <0> -0.1441 24 C17 -7.3093 1.5273 5.9787 C.3 1 <0> -0.0733 25 H7 -6.6024 2.3719 5.9038 H 1 <0> 0.0735 26 C18 -6.5781 0.2648 5.5209 C.3 1 <0> -0.0513 27 C19 -5.2831 0.1304 6.3076 C.3 1 <0> -0.1021 28 C20 -5.5860 0.0724 7.8063 C.3 1 <0> -0.1504 29 C21 -6.4037 1.2758 8.2644 C.3 1 <0> 0.1064 30 H8 -5.8104 2.1836 8.1390 H 1 <0> 0.0515 31 C22 -7.6972 1.4034 7.4463 C.3 1 <0> -0.1027 32 O2 -6.7356 1.1240 9.6467 O.3 1 <0> -0.5715 33 C23 -7.4470 -0.9699 5.7760 C.3 1 <0> -0.1467 34 O3 -7.9548 3.7216 3.6613 O.3 1 <0> -0.5611 35 C24 -7.1344 0.0659 1.1187 C.3 1 <0> -0.1456 36 H9 -2.6663 3.3292 0.6445 H 1 <0> 0.0561 37 H10 -4.4191 3.4572 0.9267 H 1 <0> 0.0676 38 H11 -3.4182 2.4402 1.9908 H 1 <0> 0.0516 39 H12 -3.8139 2.8760 -1.6852 H 1 <0> 0.0593 40 H13 -3.6266 1.1450 -2.0547 H 1 <0> 0.0565 41 H14 -1.3458 1.1843 -1.0826 H 1 <0> 0.0589 42 H15 -1.5331 2.9153 -0.7131 H 1 <0> 0.0636 43 H16 -5.4858 3.3378 -0.5366 H 1 <0> 0.0710 44 H17 -6.9329 2.3430 -0.8630 H 1 <0> 0.0551 45 H18 -7.7551 2.7070 1.2829 H 1 <0> 0.0592 46 H19 -6.4923 3.9601 1.4486 H 1 <0> 0.0612 47 H20 -5.1339 -1.3058 1.7530 H 1 <0> 0.0539 48 H21 -3.8110 -0.1429 1.8171 H 1 <0> 0.0698 49 H22 -4.8789 -1.2098 4.0248 H 1 <0> 0.0593 50 H23 -4.2083 0.4316 4.0031 H 1 <0> 0.0599 51 H24 -9.1087 0.9521 4.9198 H 1 <0> 0.0698 52 H25 -9.0836 2.6357 5.4907 H 1 <0> 0.0671 53 H26 -4.7664 -0.7848 6.0085 H 1 <0> 0.0704 54 H27 -4.6380 0.9867 6.0990 H 1 <0> 0.0643 55 H28 -4.6348 0.0707 8.3539 H 1 <0> 0.0573 56 H29 -6.1119 -0.8466 8.0547 H 1 <0> 0.0711 57 H30 -8.2208 2.3184 7.7553 H 1 <0> 0.0624 58 H31 -8.3505 0.5587 7.6266 H 1 <0> 0.0731 59 H32 -5.9679 1.0372 10.2282 H 1 <0> 0.3759 60 H33 -6.9323 -1.8583 5.4100 H 1 <0> 0.0543 61 H34 -7.6298 -1.0707 6.8458 H 1 <0> 0.0575 62 H35 -8.3973 -0.8596 5.2538 H 1 <0> 0.0540 63 H36 -8.8395 4.0998 3.7582 H 1 <0> 0.3717 64 H37 -7.0481 -0.6413 0.2937 H 1 <0> 0.0505 65 H38 -7.4758 -0.4574 2.0117 H 1 <0> 0.0530 66 H39 -7.8516 0.8438 0.8568 H 1 <0> 0.0559 67 O4 -0.0716 2.6631 -3.0502 O.co2 1 <0> -0.7811 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC62227222 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1740 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5055 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5430 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7335 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1194 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0480 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.1797 8 C6 -2.6385 -4.9886 -1.0753 C.2 1 <0> 0.0648 9 N2 -2.5847 -6.3015 -0.6946 N.pl3 1 <0> -0.5946 10 H1 -2.6290 -7.0593 -1.2986 H 1 <0> 0.4149 11 C7 -2.4577 -6.3869 0.6759 C.ar 1 <0> 0.0659 12 C8 -2.4252 -5.0710 1.1714 C.ar 1 <0> -0.0647 13 C9 -2.2964 -4.8447 2.5432 C.ar 1 <0> -0.1137 14 C10 -2.1981 -5.9187 3.4055 C.ar 1 <0> 0.1181 15 C11 -2.2271 -7.2201 2.9116 C.ar 1 <0> -0.1495 16 C12 -2.3616 -7.4550 1.5612 C.ar 1 <0> -0.0920 17 O2 -2.0719 -5.7044 4.7424 O.3 1 <0> -0.2971 18 C13 -1.9750 -6.8594 5.5783 C.3 1 <0> 0.2163 19 H2 -2.7798 -7.5530 5.3346 H 1 <0> 0.0575 20 C14 -2.0904 -6.4388 7.0457 C.3 1 <0> 0.1095 21 H3 -3.0688 -5.9914 7.2206 H 1 <0> 0.0661 22 C15 -1.9255 -7.6735 7.9372 C.3 1 <0> 0.1190 23 H4 -2.7340 -8.3771 7.7388 H 1 <0> 0.0776 24 C16 -0.5806 -8.3377 7.6268 C.3 1 <0> 0.0657 25 H5 -0.4792 -9.2483 8.2172 H 1 <0> 0.0654 26 C17 -0.5235 -8.6850 6.1369 C.3 1 <0> -0.0013 27 H6 -1.3092 -9.4026 5.9006 H 1 <0> 0.0556 28 O3 -0.7146 -7.4979 5.3646 O.3 1 <0> -0.3404 29 C18 0.8199 -9.2855 5.8119 C.2 1 <0> 0.5054 30 O4 1.1425 -10.3564 6.2973 O.co2 1 <0> -0.6890 31 O5 1.5843 -8.7004 5.0636 O.co2 1 <0> -0.6567 32 O6 0.4820 -7.4384 7.9498 O.3 1 <0> -0.5246 33 O7 -1.9605 -7.2798 9.3104 O.3 1 <0> -0.5418 34 O8 -1.0688 -5.4876 7.3516 O.3 1 <0> -0.5097 35 H7 1.0042 1.8801 0.0026 H 1 <0> 0.0909 36 H8 -0.5455 1.8639 -0.8728 H 1 <0> 0.0858 37 H9 -0.5286 1.8543 0.9071 H 1 <0> 0.0874 38 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.3994 39 H11 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0668 40 H12 -0.6088 -2.5197 0.8844 H 1 <0> 0.0722 41 H13 -3.0815 -2.3367 0.9090 H 1 <0> 0.0760 42 H14 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0729 43 H15 -2.7373 -4.6419 -2.0933 H 1 <0> 0.1677 44 H16 -2.2733 -3.8356 2.9275 H 1 <0> 0.1279 45 H17 -2.1492 -8.0532 3.5943 H 1 <0> 0.1334 46 H18 -2.3815 -8.4686 1.1887 H 1 <0> 0.1231 47 H19 1.3645 -7.7945 7.7780 H 1 <0> 0.3755 48 H20 -1.8616 -8.0134 9.9326 H 1 <0> 0.3767 49 H21 -1.1105 -4.6809 6.8199 H 1 <0> 0.3708 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 38 1 9 5 6 1 10 5 39 1 11 5 40 1 12 6 7 1 13 6 41 1 14 6 42 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 43 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 44 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 45 1 30 16 46 1 31 17 18 1 32 18 19 1 33 18 28 1 34 18 20 1 35 20 21 1 36 20 22 1 37 20 34 1 38 22 23 1 39 22 24 1 40 22 33 1 41 24 25 1 42 24 26 1 43 24 32 1 44 26 27 1 45 26 28 1 46 26 29 1 47 29 30 2 48 29 31 1 49 32 47 1 50 33 48 1 51 34 49 1 @MOLECULE ZINC03831600 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 0.3229 -5.9172 2.8453 C.3 1 <0> -0.1478 2 C2 0.2727 -4.4291 3.1973 C.3 1 <0> -0.0898 3 H1 -0.7663 -4.1100 3.2795 H 1 <0> 0.0723 4 C3 0.9849 -4.1963 4.5313 C.3 1 <0> -0.1002 5 C4 0.2005 -4.8783 5.6540 C.3 1 <0> -0.1572 6 C5 0.9019 -4.6490 6.9679 C.2 1 <0> 0.4573 7 O1 1.9243 -4.0060 7.0028 O.co2 1 <0> -0.6422 8 C6 0.9675 -3.6233 2.1019 C.3 1 <0> -0.0772 9 H2 2.0261 -3.8510 2.0550 H 1 <0> 0.0692 10 C7 0.2853 -3.8647 0.7329 C.3 1 <0> -0.1210 11 C8 0.0693 -2.4646 0.0948 C.3 1 <0> -0.1041 12 C9 0.9788 -1.5572 0.9346 C.3 1 <0> -0.0686 13 H3 2.0278 -1.7670 0.6312 H 1 <0> 0.0629 14 C10 0.7656 -2.1128 2.3570 C.3 1 <0> -0.0483 15 C11 1.7511 -1.5134 3.3286 C.3 1 <0> -0.1109 16 C12 2.0486 -0.0483 2.9800 C.3 1 <0> -0.1037 17 C13 0.8929 0.5818 2.2140 C.3 1 <0> -0.0672 18 H4 -0.0298 0.4524 2.7800 H 1 <0> 0.0801 19 C14 0.7517 -0.0793 0.8429 C.3 1 <0> -0.0585 20 H5 1.5760 0.3289 0.2177 H 1 <0> 0.0656 21 C15 -0.5438 0.3261 0.1587 C.3 1 <0> 0.1174 22 H6 -1.3782 -0.2470 0.5575 H 1 <0> 0.0565 23 C16 -0.8048 1.8236 0.3970 C.3 1 <0> -0.1431 24 C17 0.5335 2.4954 0.6619 C.3 1 <0> -0.0716 25 H7 1.2440 2.1294 -0.0969 H 1 <0> 0.0711 26 C18 1.0685 2.0847 2.0348 C.3 1 <0> -0.0518 27 C19 2.5181 2.5463 2.1325 C.3 1 <0> -0.1031 28 C20 2.5457 4.0789 2.0540 C.3 1 <0> -0.1512 29 C21 1.9185 4.5625 0.7487 C.3 1 <0> 0.1087 30 H8 2.5456 4.2391 -0.0866 H 1 <0> 0.0486 31 C22 0.5030 4.0113 0.5507 C.3 1 <0> -0.1017 32 O2 1.8674 5.9928 0.7559 O.3 1 <0> -0.5727 33 C23 0.2479 2.7606 3.1400 C.3 1 <0> -0.1494 34 O3 -0.4376 0.0957 -1.2490 O.3 1 <0> -0.5638 35 C24 -0.6722 -1.9351 2.8483 C.3 1 <0> -0.1448 36 H9 -0.1730 -6.4924 3.6272 H 1 <0> 0.0554 37 H10 -0.1844 -6.0831 1.8950 H 1 <0> 0.0466 38 H11 1.3619 -6.2363 2.7631 H 1 <0> 0.0489 39 H12 1.9903 -4.6147 4.4843 H 1 <0> 0.0547 40 H13 1.0456 -3.1260 4.7288 H 1 <0> 0.0733 41 H14 -0.8049 -4.4599 5.7010 H 1 <0> 0.0578 42 H15 0.1398 -5.9486 5.4565 H 1 <0> 0.0608 43 H16 0.9300 -4.4690 0.0951 H 1 <0> 0.0559 44 H17 -0.6737 -4.3622 0.8754 H 1 <0> 0.0621 45 H18 0.3972 -2.4711 -0.9473 H 1 <0> 0.0595 46 H19 -0.9721 -2.1631 0.1597 H 1 <0> 0.0624 47 H20 2.6874 -2.0872 3.3030 H 1 <0> 0.0630 48 H21 1.3499 -1.5714 4.3474 H 1 <0> 0.0752 49 H22 2.9565 -0.0015 2.3717 H 1 <0> 0.0564 50 H23 2.2244 0.5103 3.9032 H 1 <0> 0.0627 51 H24 -1.2570 2.2530 -0.5011 H 1 <0> 0.0664 52 H25 -1.4803 1.9499 1.2374 H 1 <0> 0.0723 53 H26 2.9479 2.2235 3.0824 H 1 <0> 0.0732 54 H27 3.0979 2.1252 1.3095 H 1 <0> 0.0636 55 H28 2.0491 4.5310 2.9038 H 1 <0> 0.0761 56 H29 3.5963 4.4037 2.0713 H 1 <0> 0.0553 57 H30 -0.1832 4.4544 1.2632 H 1 <0> 0.0734 58 H31 0.1622 4.2817 -0.4591 H 1 <0> 0.0601 59 H32 2.7328 6.4169 0.8351 H 1 <0> 0.3757 60 H33 0.6177 2.4410 4.1142 H 1 <0> 0.0571 61 H34 0.3427 3.8430 3.0525 H 1 <0> 0.0590 62 H35 -0.8000 2.4784 3.0387 H 1 <0> 0.0542 63 H36 -1.2302 0.3367 -1.7478 H 1 <0> 0.3720 64 H37 -0.9410 -0.8794 2.8113 H 1 <0> 0.0514 65 H38 -1.3474 -2.5045 2.2096 H 1 <0> 0.0537 66 H39 -0.7527 -2.2948 3.8741 H 1 <0> 0.0644 67 O4 0.3909 -5.1590 8.0995 O.co2 1 <0> -0.7819 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC03831601 67 70 0 0 0 SMALL USER_CHARGES 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -0.1447 1.0340 2.4327 C.3 1 <0> -0.1530 2 C2 -0.7616 1.6391 1.1700 C.3 1 <0> -0.0871 3 H1 -0.6217 2.7200 1.1794 H 1 <0> 0.0710 4 C3 -2.2571 1.3186 1.1291 C.3 1 <0> -0.0922 5 C4 -2.9599 2.0146 2.2964 C.3 1 <0> -0.1572 6 C5 -4.4329 1.6989 2.2561 C.2 1 <0> 0.4566 7 O1 -4.8752 0.9901 1.3833 O.co2 1 <0> -0.6427 8 C6 -0.0801 1.0481 -0.0632 C.3 1 <0> -0.0746 9 H2 -0.1573 -0.0351 -0.0770 H 1 <0> 0.0695 10 C7 -0.6581 1.6667 -1.3646 C.3 1 <0> -0.1232 11 C8 0.5475 1.8881 -2.3157 C.3 1 <0> -0.1026 12 C9 1.7170 1.2083 -1.6013 C.3 1 <0> -0.0709 13 H3 1.6091 0.1171 -1.7762 H 1 <0> 0.0607 14 C10 1.4064 1.4802 -0.1148 C.3 1 <0> -0.0511 15 C11 2.3185 0.6470 0.7489 C.3 1 <0> -0.1088 16 C12 3.7807 0.7942 0.3238 C.3 1 <0> -0.1047 17 C13 4.0033 1.8242 -0.7680 C.3 1 <0> -0.0648 18 H4 3.8271 2.8273 -0.3683 H 1 <0> 0.0795 19 C14 3.1096 1.6003 -1.9841 C.3 1 <0> -0.0548 20 H5 3.5421 0.7473 -2.5464 H 1 <0> 0.0666 21 C15 3.1592 2.8056 -2.9201 C.3 1 <0> 0.1150 22 H6 2.5635 3.6174 -2.5089 H 1 <0> 0.0569 23 C16 4.6128 3.2775 -3.0817 C.3 1 <0> -0.1439 24 C17 5.5337 2.1233 -2.7209 C.3 1 <0> -0.0712 25 H7 5.1752 1.2296 -3.2554 H 1 <0> 0.0720 26 C18 5.4649 1.8343 -1.2225 C.3 1 <0> -0.0540 27 C19 6.1839 0.5160 -0.9608 C.3 1 <0> -0.1034 28 C20 7.6602 0.6780 -1.3484 C.3 1 <0> -0.1512 29 C21 7.7868 1.0752 -2.8180 C.3 1 <0> 0.1075 30 H8 7.4228 0.2551 -3.4408 H 1 <0> 0.0499 31 C22 6.9820 2.3399 -3.1362 C.3 1 <0> -0.1031 32 O2 9.1653 1.3082 -3.1222 O.3 1 <0> -0.5722 33 C23 6.1587 2.9525 -0.4367 C.3 1 <0> -0.1485 34 O3 2.6477 2.4342 -4.2023 O.3 1 <0> -0.5617 35 C24 1.4607 2.9635 0.2555 C.3 1 <0> -0.1455 36 H9 0.8754 1.3998 2.5499 H 1 <0> 0.0550 37 H10 -0.7366 1.3237 3.3009 H 1 <0> 0.0565 38 H11 -0.1335 -0.0525 2.3468 H 1 <0> 0.0492 39 H12 -2.6788 1.6721 0.1882 H 1 <0> 0.0597 40 H13 -2.4001 0.2410 1.2092 H 1 <0> 0.0559 41 H14 -2.5382 1.6611 3.2373 H 1 <0> 0.0630 42 H15 -2.8169 3.0922 2.2163 H 1 <0> 0.0587 43 H16 -1.3674 0.9771 -1.8221 H 1 <0> 0.0602 44 H17 -1.1441 2.6162 -1.1491 H 1 <0> 0.0650 45 H18 0.7331 2.9484 -2.4521 H 1 <0> 0.0603 46 H19 0.3594 1.4036 -3.2733 H 1 <0> 0.0611 47 H20 2.2133 0.9553 1.7991 H 1 <0> 0.0686 48 H21 2.0231 -0.4092 0.6858 H 1 <0> 0.0590 49 H22 4.3802 1.0648 1.2037 H 1 <0> 0.0580 50 H23 4.1432 -0.1839 -0.0236 H 1 <0> 0.0580 51 H24 4.7940 4.1366 -2.4413 H 1 <0> 0.0707 52 H25 4.7802 3.5649 -4.1238 H 1 <0> 0.0676 53 H26 6.1150 0.2594 0.0983 H 1 <0> 0.0716 54 H27 5.7323 -0.2782 -1.5571 H 1 <0> 0.0646 55 H28 8.1621 1.3989 -0.7160 H 1 <0> 0.0754 56 H29 8.1586 -0.2925 -1.2125 H 1 <0> 0.0554 57 H30 7.4168 3.2036 -2.6474 H 1 <0> 0.0735 58 H31 7.0138 2.5108 -4.2214 H 1 <0> 0.0615 59 H32 9.7347 0.5396 -2.9805 H 1 <0> 0.3759 60 H33 6.0848 2.7461 0.6310 H 1 <0> 0.0549 61 H34 7.2087 3.0019 -0.7253 H 1 <0> 0.0592 62 H35 5.6762 3.9047 -0.6569 H 1 <0> 0.0547 63 H36 2.6497 3.1526 -4.8496 H 1 <0> 0.3729 64 H37 1.1506 3.0906 1.2927 H 1 <0> 0.0617 65 H38 2.4794 3.3314 0.1331 H 1 <0> 0.0541 66 H39 0.7908 3.5252 -0.3955 H 1 <0> 0.0565 67 O4 -5.2536 2.2053 3.1898 O.co2 1 <0> -0.7815 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 2 15 6 67 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 43 1 21 10 44 1 22 11 12 1 23 11 45 1 24 11 46 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 35 1 30 15 16 1 31 15 47 1 32 15 48 1 33 16 17 1 34 16 49 1 35 16 50 1 36 17 18 1 37 17 26 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 21 34 1 44 23 24 1 45 23 51 1 46 23 52 1 47 24 25 1 48 24 31 1 49 24 26 1 50 26 27 1 51 26 33 1 52 27 28 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 29 31 1 60 29 32 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @MOLECULE ZINC00331655 15 15 0 0 0 SMALL USER_CHARGES 2-methyl-1-oxido-pyridin-1-ium @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1149 2 C2 -0.0184 1.5028 0.0103 C.ar 1 <0> 0.1033 3 C3 -1.2289 2.1695 0.0197 C.ar 1 <0> -0.1246 4 C4 -1.2368 3.5558 0.0316 C.ar 1 <0> -0.0753 5 C5 -0.0213 4.2234 0.0231 C.ar 1 <0> -0.1300 6 C6 1.1497 3.4903 0.0090 C.ar 1 <0> 0.0768 7 N1 1.1198 2.1707 0.0030 N.ar 1 <0> -0.1222 8 O1 2.3405 1.4532 -0.0120 O.3 1 <0> -0.5481 9 H1 0.0168 -0.3729 1.0276 H 1 <0> 0.0892 10 H2 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0862 11 H3 0.8920 -0.3525 -0.5222 H 1 <0> 0.0962 12 H4 -2.1571 1.6175 0.0211 H 1 <0> 0.1630 13 H5 -2.1678 4.1030 0.0427 H 1 <0> 0.1545 14 H6 0.0095 5.3029 0.0272 H 1 <0> 0.1640 15 H7 2.1003 4.0029 0.0023 H 1 <0> 0.1821 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 15 1 15 7 8 1 @MOLECULE ZINC00404428 23 23 0 0 0 SMALL USER_CHARGES 4-(aminomethyl)-2-methoxy-phenol @ATOM 1 C1 -3.6688 -0.7378 2.8775 C.3 1 <0> 0.0212 2 O1 -3.3542 0.5008 3.5169 O.3 1 <0> -0.2982 3 C2 -2.3688 1.2521 2.9565 C.ar 1 <0> 0.1090 4 C3 -1.7193 0.8067 1.8165 C.ar 1 <0> -0.1750 5 C4 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.1449 6 C5 -0.3586 2.7792 1.8174 C.ar 1 <0> -0.1113 7 C6 -1.0065 3.2321 2.9516 C.ar 1 <0> -0.1062 8 C7 -2.0109 2.4701 3.5265 C.ar 1 <0> 0.1180 9 O2 -2.6458 2.9117 4.6451 O.3 1 <0> -0.4823 10 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0533 11 H1 -4.4693 -1.2360 3.4244 H 1 <0> 0.1122 12 H2 -3.9922 -0.5466 1.8543 H 1 <0> 0.0575 13 H3 -2.7849 -1.3756 2.8660 H 1 <0> 0.0600 14 H4 -1.9949 -0.1384 1.3724 H 1 <0> 0.1413 15 H5 0.4270 3.3720 1.3728 H 1 <0> 0.1393 16 H6 -0.7269 4.1777 3.3919 H 1 <0> 0.1505 17 H7 -2.2303 2.6283 5.4710 H 1 <0> 0.4031 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1406 19 H9 1.0099 1.4631 0.0003 H 1 <0> 0.1412 20 H10 -0.2694 1.2597 -2.0273 H 1 <0> 0.4403 21 H11 -1.6917 1.2898 -1.1659 H 1 <0> 0.4363 22 N1 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6458 23 H12 -0.6943 2.6238 -1.1711 H 1 <0> 0.4398 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 7 16 1 16 8 9 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 22 1 21 20 22 1 22 21 22 1 23 22 23 1 @MOLECULE ZINC62227225 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1747 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5070 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5476 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7327 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1218 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0497 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.1798 8 C6 -2.6385 -4.9886 -1.0753 C.2 1 <0> 0.0642 9 N2 -2.5847 -6.3015 -0.6946 N.pl3 1 <0> -0.5946 10 H1 -2.6290 -7.0593 -1.2986 H 1 <0> 0.4148 11 C7 -2.4577 -6.3869 0.6759 C.ar 1 <0> 0.0658 12 C8 -2.4252 -5.0710 1.1714 C.ar 1 <0> -0.0664 13 C9 -2.2964 -4.8447 2.5432 C.ar 1 <0> -0.1164 14 C10 -2.1981 -5.9187 3.4055 C.ar 1 <0> 0.1146 15 C11 -2.2271 -7.2201 2.9116 C.ar 1 <0> -0.1502 16 C12 -2.3616 -7.4550 1.5612 C.ar 1 <0> -0.0921 17 O2 -2.0719 -5.7044 4.7424 O.3 1 <0> -0.3339 18 C13 -1.9750 -6.8594 5.5783 C.3 1 <0> 0.2039 19 H2 -1.1536 -7.4885 5.2352 H 1 <0> 0.1070 20 C14 -1.7158 -6.4239 7.0228 C.3 1 <0> 0.1106 21 H3 -0.8065 -5.8242 7.0649 H 1 <0> 0.0701 22 C15 -2.9020 -5.5904 7.5174 C.3 1 <0> 0.1216 23 H4 -2.9862 -4.6843 6.9175 H 1 <0> 0.0836 24 C16 -4.1846 -6.4166 7.3805 C.3 1 <0> 0.0678 25 H5 -5.0410 -5.8116 7.6784 H 1 <0> 0.0620 26 C17 -4.3485 -6.8523 5.9221 C.3 1 <0> -0.0041 27 H6 -4.4535 -5.9712 5.2891 H 1 <0> 0.0616 28 O3 -3.1978 -7.5964 5.5163 O.3 1 <0> -0.3307 29 C18 -5.5772 -7.7150 5.7904 C.2 1 <0> 0.5062 30 O4 -6.6805 -7.2407 6.0009 O.co2 1 <0> -0.6898 31 O5 -5.4679 -8.8872 5.4734 O.co2 1 <0> -0.6644 32 O6 -4.1008 -7.5710 8.2186 O.3 1 <0> -0.5292 33 O7 -2.7013 -5.2395 8.8880 O.3 1 <0> -0.5477 34 O8 -1.5645 -7.5793 7.8501 O.3 1 <0> -0.5040 35 H7 1.0042 1.8801 0.0026 H 1 <0> 0.0906 36 H8 -0.5455 1.8639 -0.8728 H 1 <0> 0.0866 37 H9 -0.5286 1.8543 0.9071 H 1 <0> 0.0879 38 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.4008 39 H11 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0662 40 H12 -0.6088 -2.5197 0.8844 H 1 <0> 0.0701 41 H13 -3.0815 -2.3367 0.9090 H 1 <0> 0.0769 42 H14 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0736 43 H15 -2.7373 -4.6419 -2.0933 H 1 <0> 0.1674 44 H16 -2.2733 -3.8356 2.9275 H 1 <0> 0.1259 45 H17 -2.1492 -8.0532 3.5943 H 1 <0> 0.1425 46 H18 -2.3815 -8.4686 1.1887 H 1 <0> 0.1232 47 H19 -4.8809 -8.1412 8.1819 H 1 <0> 0.3741 48 H20 -3.4160 -4.7098 9.2671 H 1 <0> 0.3748 49 H21 -0.8327 -8.1557 7.5906 H 1 <0> 0.3652 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 38 1 9 5 6 1 10 5 39 1 11 5 40 1 12 6 7 1 13 6 41 1 14 6 42 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 43 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 44 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 45 1 30 16 46 1 31 17 18 1 32 18 19 1 33 18 28 1 34 18 20 1 35 20 21 1 36 20 22 1 37 20 34 1 38 22 23 1 39 22 24 1 40 22 33 1 41 24 25 1 42 24 26 1 43 24 32 1 44 26 27 1 45 26 28 1 46 26 29 1 47 29 30 2 48 29 31 1 49 32 47 1 50 33 48 1 51 34 49 1 @MOLECULE ZINC35024788 74 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4273 1.3747 -0.0887 C.ar 1 <0> -0.0074 2 C2 1.7185 1.8659 -0.2088 C.ar 1 <0> -0.0705 3 C3 2.7846 0.9965 -0.0784 C.ar 1 <0> 0.0926 4 N1 2.5845 -0.2857 0.1569 N.ar 1 <0> -0.3274 5 C4 1.3711 -0.7875 0.2770 C.ar 1 <0> 0.1498 6 C5 0.2566 0.0215 0.1591 C.ar 1 <0> -0.0589 7 C6 -1.1267 -0.5602 0.2982 C.3 1 <0> -0.0881 8 C7 -1.5897 -1.1039 -1.0549 C.3 1 <0> -0.0833 9 C8 -3.0082 -1.6616 -0.9221 C.3 1 <0> 0.0183 10 H1 -3.6645 -0.8922 -0.5152 H 1 <0> 0.0748 11 C9 -3.5108 -2.0847 -2.2784 C.2 1 <0> 0.4634 12 O1 -3.6557 -3.2682 -2.5328 O.co2 1 <0> -0.6939 13 O2 -3.7723 -1.2434 -3.1212 O.co2 1 <0> -0.7018 14 N2 -2.9960 -2.8215 -0.0207 N.3 1 <0> -0.8281 15 C10 1.1974 -2.2603 0.5453 C.3 1 <0> -0.1124 16 C11 1.1607 -2.5026 2.0555 C.3 1 <0> -0.1131 17 C12 0.9969 -3.9992 2.3280 C.3 1 <0> -0.1334 18 C13 0.9602 -4.2416 3.8383 C.3 1 <0> 0.0245 19 H2 0.1766 -3.6300 4.2855 H 1 <0> 0.0741 20 C14 0.6763 -5.6971 4.1067 C.2 1 <0> 0.4997 21 O3 1.5498 -6.4144 4.5636 O.co2 1 <0> -0.6895 22 O4 -0.4270 -6.1572 3.8670 O.co2 1 <0> -0.6951 23 N3 2.2579 -3.8797 4.4239 N.3 1 <0> -0.8222 24 C15 3.7407 -1.1758 0.2878 C.3 1 <0> 0.0427 25 C16 4.0307 -1.8370 -1.0611 C.3 1 <0> -0.1445 26 C17 5.2382 -2.7666 -0.9244 C.3 1 <0> -0.1299 27 C18 5.5282 -3.4277 -2.2733 C.3 1 <0> -0.1272 28 C19 6.7357 -4.3573 -2.1366 C.3 1 <0> -0.0511 29 H3 6.5556 -5.0709 -1.3326 H 1 <0> 0.1375 30 C20 6.9463 -5.1008 -3.4304 C.2 1 <0> 0.4895 31 O5 7.9113 -4.8451 -4.1303 O.co2 1 <0> -0.6772 32 O6 6.1517 -5.9580 -3.7772 O.co2 1 <0> -0.6296 33 N4 7.9324 -3.5633 -1.8277 N.4 1 <0> -0.6134 34 C21 1.9561 3.3294 -0.4785 C.3 1 <0> -0.0768 35 C22 2.0711 4.0807 0.8493 C.3 1 <0> -0.0856 36 C23 2.3123 5.5665 0.5754 C.3 1 <0> 0.0168 37 H4 1.5245 5.9490 -0.0735 H 1 <0> 0.0766 38 C24 2.3032 6.3253 1.8775 C.2 1 <0> 0.4631 39 O7 3.3385 6.7977 2.3150 O.co2 1 <0> -0.6997 40 O8 1.2605 6.4667 2.4933 O.co2 1 <0> -0.6941 41 N5 3.6147 5.7381 -0.0822 N.3 1 <0> -0.8303 42 H5 -0.4249 2.0316 -0.1816 H 1 <0> 0.1729 43 H6 3.7933 1.3711 -0.1705 H 1 <0> 0.1964 44 H7 -1.1088 -1.3695 1.0281 H 1 <0> 0.1089 45 H8 -1.8151 0.2157 0.6328 H 1 <0> 0.0932 46 H9 -1.5828 -0.3002 -1.7911 H 1 <0> 0.0694 47 H10 -0.9159 -1.8978 -1.3773 H 1 <0> 0.0566 48 H11 -3.9305 -3.1688 0.1345 H 1 <0> 0.3379 49 H12 -2.3942 -3.5493 -0.3761 H 1 <0> 0.3367 50 H13 0.2637 -2.6031 0.0995 H 1 <0> 0.1291 51 H14 2.0316 -2.8099 0.1093 H 1 <0> 0.0947 52 H15 2.0908 -2.1516 2.5025 H 1 <0> 0.0545 53 H16 0.3213 -1.9601 2.4903 H 1 <0> 0.0802 54 H17 0.0668 -4.3502 1.8810 H 1 <0> 0.0844 55 H18 1.8364 -4.5417 1.8933 H 1 <0> 0.0547 56 H19 3.0014 -4.4333 4.0254 H 1 <0> 0.3370 57 H20 2.4421 -2.8938 4.3137 H 1 <0> 0.3099 58 H21 4.6097 -0.5986 0.6038 H 1 <0> 0.1236 59 H22 3.5254 -1.9443 1.0303 H 1 <0> 0.1290 60 H23 3.1617 -2.4142 -1.3771 H 1 <0> 0.0940 61 H24 4.2460 -1.0685 -1.8036 H 1 <0> 0.0867 62 H25 6.1072 -2.1893 -0.6084 H 1 <0> 0.0626 63 H26 5.0229 -3.5350 -0.1819 H 1 <0> 0.0890 64 H27 4.6592 -4.0049 -2.5893 H 1 <0> 0.1159 65 H28 5.7435 -2.6593 -3.0158 H 1 <0> 0.0837 66 H29 8.0991 -2.9027 -2.5720 H 1 <0> 0.4305 67 H30 7.7914 -3.0655 -0.9615 H 1 <0> 0.4115 68 H31 2.8797 3.4492 -1.0449 H 1 <0> 0.0982 69 H32 1.1225 3.7330 -1.0533 H 1 <0> 0.0915 70 H33 1.1475 3.9609 1.4157 H 1 <0> 0.0725 71 H34 2.9047 3.6772 1.4241 H 1 <0> 0.0560 72 H35 3.7693 6.7034 -0.3318 H 1 <0> 0.3354 73 H36 4.3622 5.3909 0.4999 H 1 <0> 0.3329 74 H37 8.7287 -4.1764 -1.7375 H 1 <0> 0.4323 @BOND 1 1 6 ar 2 1 2 ar 3 1 42 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 43 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 1 14 7 44 1 15 7 45 1 16 8 9 1 17 8 46 1 18 8 47 1 19 9 10 1 20 9 11 1 21 9 14 1 22 11 12 2 23 11 13 1 24 14 48 1 25 14 49 1 26 15 16 1 27 15 50 1 28 15 51 1 29 16 17 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 54 1 34 17 55 1 35 18 19 1 36 18 20 1 37 18 23 1 38 20 21 2 39 20 22 1 40 23 56 1 41 23 57 1 42 24 25 1 43 24 58 1 44 24 59 1 45 25 26 1 46 25 60 1 47 25 61 1 48 26 27 1 49 26 62 1 50 26 63 1 51 27 28 1 52 27 64 1 53 27 65 1 54 28 29 1 55 28 30 1 56 28 33 1 57 30 31 2 58 30 32 1 59 33 66 1 60 33 67 1 61 33 74 1 62 34 35 1 63 34 68 1 64 34 69 1 65 35 36 1 66 35 70 1 67 35 71 1 68 36 37 1 69 36 38 1 70 36 41 1 71 38 39 2 72 38 40 1 73 41 72 1 74 41 73 1 @MOLECULE ZINC62227227 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1740 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5055 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5433 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7335 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1194 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0480 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.1796 8 C6 -2.6385 -4.9886 -1.0753 C.2 1 <0> 0.0649 9 N2 -2.5847 -6.3015 -0.6946 N.pl3 1 <0> -0.5946 10 H1 -2.6290 -7.0593 -1.2986 H 1 <0> 0.4150 11 C7 -2.4577 -6.3869 0.6759 C.ar 1 <0> 0.0662 12 C8 -2.4252 -5.0710 1.1714 C.ar 1 <0> -0.0648 13 C9 -2.2964 -4.8447 2.5432 C.ar 1 <0> -0.1134 14 C10 -2.1981 -5.9187 3.4055 C.ar 1 <0> 0.1172 15 C11 -2.2271 -7.2201 2.9116 C.ar 1 <0> -0.1492 16 C12 -2.3616 -7.4550 1.5612 C.ar 1 <0> -0.0918 17 O2 -2.0719 -5.7044 4.7424 O.3 1 <0> -0.2981 18 C13 -1.9750 -6.8594 5.5783 C.3 1 <0> 0.2220 19 H2 -2.7798 -7.5530 5.3346 H 1 <0> 0.0620 20 C14 -2.0904 -6.4388 7.0457 C.3 1 <0> 0.1041 21 H3 -1.3105 -5.7141 7.2793 H 1 <0> 0.0902 22 C15 -1.9255 -7.6735 7.9372 C.3 1 <0> 0.1276 23 H4 -2.7340 -8.3771 7.7388 H 1 <0> 0.0739 24 C16 -0.5806 -8.3377 7.6268 C.3 1 <0> 0.0625 25 H5 -0.4792 -9.2483 8.2172 H 1 <0> 0.0777 26 C17 -0.5235 -8.6850 6.1369 C.3 1 <0> -0.0039 27 H6 -1.3092 -9.4026 5.9006 H 1 <0> 0.0620 28 O3 -0.7146 -7.4979 5.3646 O.3 1 <0> -0.3463 29 C18 0.8199 -9.2855 5.8119 C.2 1 <0> 0.5049 30 O4 1.1425 -10.3564 6.2973 O.co2 1 <0> -0.6859 31 O5 1.5843 -8.7004 5.0636 O.co2 1 <0> -0.6556 32 O6 0.4820 -7.4384 7.9498 O.3 1 <0> -0.5478 33 O7 -1.9605 -7.2798 9.3104 O.3 1 <0> -0.5431 34 O8 -3.3726 -5.8509 7.2746 O.3 1 <0> -0.5533 35 H7 1.0042 1.8801 0.0026 H 1 <0> 0.0909 36 H8 -0.5455 1.8639 -0.8728 H 1 <0> 0.0859 37 H9 -0.5286 1.8543 0.9071 H 1 <0> 0.0874 38 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.3995 39 H11 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0669 40 H12 -0.6088 -2.5197 0.8844 H 1 <0> 0.0721 41 H13 -3.0815 -2.3367 0.9090 H 1 <0> 0.0761 42 H14 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0731 43 H15 -2.7373 -4.6419 -2.0933 H 1 <0> 0.1678 44 H16 -2.2733 -3.8356 2.9275 H 1 <0> 0.1280 45 H17 -2.1492 -8.0532 3.5943 H 1 <0> 0.1333 46 H18 -2.3815 -8.4686 1.1887 H 1 <0> 0.1234 47 H19 1.3645 -7.7945 7.7780 H 1 <0> 0.3864 48 H20 -1.8616 -8.0134 9.9326 H 1 <0> 0.3779 49 H21 -3.5463 -5.0650 6.7385 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 38 1 9 5 6 1 10 5 39 1 11 5 40 1 12 6 7 1 13 6 41 1 14 6 42 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 43 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 44 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 45 1 30 16 46 1 31 17 18 1 32 18 19 1 33 18 28 1 34 18 20 1 35 20 21 1 36 20 22 1 37 20 34 1 38 22 23 1 39 22 24 1 40 22 33 1 41 24 25 1 42 24 26 1 43 24 32 1 44 26 27 1 45 26 28 1 46 26 29 1 47 29 30 2 48 29 31 1 49 32 47 1 50 33 48 1 51 34 49 1 @MOLECULE ZINC00643143 64 68 0 0 0 SMALL USER_CHARGES 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone @ATOM 1 C1 3.7515 7.2875 -1.6315 C.3 1 <0> -0.1793 2 C2 4.5958 6.3975 -0.7564 C.2 1 <0> 0.5141 3 O1 5.7561 6.6799 -0.5443 O.2 1 <0> -0.5446 4 N1 4.0616 5.2876 -0.2093 N.am 1 <0> -0.6188 5 C3 4.8345 4.4627 0.7316 C.3 1 <0> 0.1138 6 C4 4.7776 3.0053 0.2615 C.3 1 <0> 0.0369 7 N2 3.3750 2.6036 0.0905 N.pl3 1 <0> -0.4848 8 C5 2.7177 3.3961 -0.9572 C.3 1 <0> 0.0415 9 C6 2.6901 4.8695 -0.5370 C.3 1 <0> 0.1054 10 C7 3.2748 1.2342 -0.1793 C.ar 1 <0> 0.0744 11 C8 2.0284 0.6539 -0.3741 C.ar 1 <0> -0.0970 12 C9 1.9305 -0.6977 -0.6408 C.ar 1 <0> -0.1217 13 C10 3.0766 -1.4754 -0.7137 C.ar 1 <0> 0.1081 14 C11 4.3220 -0.8965 -0.5197 C.ar 1 <0> -0.1817 15 C12 4.4218 0.4549 -0.2529 C.ar 1 <0> -0.1282 16 O2 2.9792 -2.8064 -0.9759 O.3 1 <0> -0.3045 17 C13 4.2000 -3.5467 -1.0366 C.3 1 <0> 0.0710 18 C14 3.8919 -5.0144 -1.3392 C.3 1 <0> 0.0439 19 H1 3.1378 -5.4021 -0.6542 H 1 <0> 0.1135 20 C15 5.1802 -5.8733 -1.2895 C.3 1 <0> 0.0290 21 O3 4.8724 -6.9744 -2.1680 O.3 1 <0> -0.3474 22 C16 3.8164 -6.5440 -3.0369 C.3 1 <0> 0.2946 23 O4 3.4784 -5.1840 -2.7164 O.3 1 <0> -0.3474 24 C17 2.5910 -7.4385 -2.8390 C.3 1 <0> 0.0863 25 N3 2.0982 -7.2952 -1.4669 N.pl3 1 <0> -0.4577 26 C18 1.1702 -6.3899 -1.0275 C.2 1 <0> -0.0489 27 C19 1.0116 -6.6040 0.2925 C.2 1 <0> -0.0284 28 N4 1.8206 -7.6125 0.6495 N.2 1 <0> -0.4913 29 C20 2.4703 -8.0353 -0.4004 C.2 1 <0> 0.1892 30 C21 4.2755 -6.6241 -4.4700 C.ar 1 <0> -0.0999 31 C22 4.1761 -5.5159 -5.2905 C.ar 1 <0> -0.0597 32 C23 4.5973 -5.5885 -6.6047 C.ar 1 <0> -0.1085 33 C24 5.1190 -6.7706 -7.1001 C.ar 1 <0> -0.0116 34 C25 5.2187 -7.8796 -6.2797 C.ar 1 <0> -0.1060 35 C26 4.8017 -7.8048 -4.9626 C.ar 1 <0> 0.0010 36 Cl1 4.9326 -9.1943 -3.9302 Cl 1 <0> -0.0360 37 Cl2 5.6476 -6.8617 -8.7512 Cl 1 <0> -0.0478 38 H2 2.7203 6.9345 -1.6214 H 1 <0> 0.0822 39 H3 3.7894 8.3095 -1.2544 H 1 <0> 0.0975 40 H4 4.1341 7.2624 -2.6519 H 1 <0> 0.0957 41 H5 4.4024 4.5427 1.7291 H 1 <0> 0.0784 42 H6 5.8704 4.8013 0.7500 H 1 <0> 0.1004 43 H7 5.2515 2.3645 1.0051 H 1 <0> 0.0960 44 H8 5.3020 2.9091 -0.6893 H 1 <0> 0.0506 45 H9 3.2707 3.2945 -1.8910 H 1 <0> 0.0494 46 H10 1.6975 3.0387 -1.0975 H 1 <0> 0.0968 47 H11 2.0519 4.9887 0.3385 H 1 <0> 0.0820 48 H12 2.3070 5.4795 -1.3551 H 1 <0> 0.1001 49 H13 1.1361 1.2601 -0.3215 H 1 <0> 0.1337 50 H14 0.9612 -1.1492 -0.7924 H 1 <0> 0.1346 51 H15 5.2139 -1.5028 -0.5769 H 1 <0> 0.1264 52 H16 5.3916 0.9054 -0.1015 H 1 <0> 0.1296 53 H17 4.8336 -3.1386 -1.8241 H 1 <0> 0.0740 54 H18 4.7171 -3.4737 -0.0798 H 1 <0> 0.0828 55 H19 6.0341 -5.3088 -1.6641 H 1 <0> 0.0827 56 H20 5.3686 -6.2268 -0.2758 H 1 <0> 0.1116 57 H21 1.8090 -7.1434 -3.5386 H 1 <0> 0.1114 58 H22 2.8667 -8.4775 -3.0194 H 1 <0> 0.1176 59 H23 0.6624 -5.6471 -1.6249 H 1 <0> 0.1741 60 H24 0.3491 -6.0592 0.9487 H 1 <0> 0.1698 61 H25 3.1885 -8.8418 -0.4136 H 1 <0> 0.2018 62 H26 3.7693 -4.5930 -4.9042 H 1 <0> 0.1525 63 H27 4.5197 -4.7223 -7.2452 H 1 <0> 0.1460 64 H28 5.6255 -8.8025 -6.6660 H 1 <0> 0.1506 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 2 6 2 4 am 7 4 9 1 8 4 5 1 9 5 6 1 10 5 41 1 11 5 42 1 12 6 7 1 13 6 43 1 14 6 44 1 15 7 8 1 16 7 10 1 17 8 9 1 18 8 45 1 19 8 46 1 20 9 47 1 21 9 48 1 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 11 49 1 26 12 13 ar 27 12 50 1 28 13 14 ar 29 13 16 1 30 14 15 ar 31 14 51 1 32 15 52 1 33 16 17 1 34 17 18 1 35 17 53 1 36 17 54 1 37 18 19 1 38 18 23 1 39 18 20 1 40 20 21 1 41 20 55 1 42 20 56 1 43 21 22 1 44 22 23 1 45 22 24 1 46 22 30 1 47 24 25 1 48 24 57 1 49 24 58 1 50 25 29 1 51 25 26 1 52 26 27 2 53 26 59 1 54 27 28 1 55 27 60 1 56 28 29 2 57 29 61 1 58 30 35 ar 59 30 31 ar 60 31 32 ar 61 31 62 1 62 32 33 ar 63 32 63 1 64 33 34 ar 65 33 37 1 66 34 35 ar 67 34 64 1 68 35 36 1 @MOLECULE ZINC62227230 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1746 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5070 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5474 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7327 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1218 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0498 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.1796 8 C6 -2.6385 -4.9886 -1.0753 C.2 1 <0> 0.0638 9 N2 -2.5847 -6.3015 -0.6946 N.pl3 1 <0> -0.5949 10 H1 -2.6290 -7.0593 -1.2986 H 1 <0> 0.4145 11 C7 -2.4577 -6.3869 0.6759 C.ar 1 <0> 0.0650 12 C8 -2.4252 -5.0710 1.1714 C.ar 1 <0> -0.0659 13 C9 -2.2964 -4.8447 2.5432 C.ar 1 <0> -0.1160 14 C10 -2.1981 -5.9187 3.4055 C.ar 1 <0> 0.1130 15 C11 -2.2271 -7.2201 2.9116 C.ar 1 <0> -0.1519 16 C12 -2.3616 -7.4550 1.5612 C.ar 1 <0> -0.0925 17 O2 -2.0719 -5.7044 4.7424 O.3 1 <0> -0.3232 18 C13 -1.9750 -6.8594 5.5783 C.3 1 <0> 0.2072 19 H2 -1.1536 -7.4885 5.2352 H 1 <0> 0.1076 20 C14 -1.7158 -6.4239 7.0228 C.3 1 <0> 0.1084 21 H3 -1.6015 -7.3052 7.6540 H 1 <0> 0.0980 22 C15 -2.9020 -5.5904 7.5174 C.3 1 <0> 0.1256 23 H4 -2.9862 -4.6843 6.9175 H 1 <0> 0.0796 24 C16 -4.1846 -6.4166 7.3805 C.3 1 <0> 0.0651 25 H5 -5.0410 -5.8116 7.6784 H 1 <0> 0.0736 26 C17 -4.3485 -6.8523 5.9221 C.3 1 <0> -0.0067 27 H6 -4.4535 -5.9712 5.2891 H 1 <0> 0.0672 28 O3 -3.1978 -7.5964 5.5163 O.3 1 <0> -0.3365 29 C18 -5.5772 -7.7150 5.7904 C.2 1 <0> 0.5058 30 O4 -6.6805 -7.2407 6.0009 O.co2 1 <0> -0.6869 31 O5 -5.4679 -8.8872 5.4734 O.co2 1 <0> -0.6633 32 O6 -4.1008 -7.5710 8.2186 O.3 1 <0> -0.5521 33 O7 -2.7013 -5.2395 8.8880 O.3 1 <0> -0.5489 34 O8 -0.5229 -5.6390 7.0782 O.3 1 <0> -0.5458 35 H7 1.0042 1.8801 0.0026 H 1 <0> 0.0906 36 H8 -0.5455 1.8639 -0.8728 H 1 <0> 0.0864 37 H9 -0.5286 1.8543 0.9071 H 1 <0> 0.0879 38 H10 -2.0023 -0.2203 0.0200 H 1 <0> 0.4007 39 H11 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0661 40 H12 -0.6088 -2.5197 0.8844 H 1 <0> 0.0704 41 H13 -3.0815 -2.3367 0.9090 H 1 <0> 0.0769 42 H14 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0735 43 H15 -2.7373 -4.6419 -2.0933 H 1 <0> 0.1672 44 H16 -2.2733 -3.8356 2.9275 H 1 <0> 0.1258 45 H17 -2.1492 -8.0532 3.5943 H 1 <0> 0.1417 46 H18 -2.3815 -8.4686 1.1887 H 1 <0> 0.1227 47 H19 -4.8809 -8.1412 8.1819 H 1 <0> 0.3849 48 H20 -3.4160 -4.7098 9.2671 H 1 <0> 0.3758 49 H21 0.2685 -6.1042 6.7745 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 38 1 9 5 6 1 10 5 39 1 11 5 40 1 12 6 7 1 13 6 41 1 14 6 42 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 43 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 44 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 45 1 30 16 46 1 31 17 18 1 32 18 19 1 33 18 28 1 34 18 20 1 35 20 21 1 36 20 22 1 37 20 34 1 38 22 23 1 39 22 24 1 40 22 33 1 41 24 25 1 42 24 26 1 43 24 32 1 44 26 27 1 45 26 28 1 46 26 29 1 47 29 30 2 48 29 31 1 49 32 47 1 50 33 48 1 51 34 49 1 @MOLECULE ZINC00404074 14 14 0 0 0 SMALL USER_CHARGES 3,5-dichlorobenzene-1,2-diol @ATOM 1 C1 0.0229 -0.7044 1.1973 C.ar 1 <0> -0.1185 2 C2 0.0412 -2.0880 1.1884 C.ar 1 <0> -0.0184 3 C3 0.0387 -2.7747 -0.0122 C.ar 1 <0> -0.0968 4 C4 0.0179 -2.0805 -1.2091 C.ar 1 <0> -0.0405 5 C5 -0.0058 -0.6946 -1.2059 C.ar 1 <0> 0.0963 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1091 7 O1 -0.0164 1.3557 0.0095 O.3 1 <0> -0.4763 8 O2 -0.0319 -0.0107 -2.3817 O.3 1 <0> -0.4719 9 Cl1 0.0142 -2.9454 -2.7143 Cl 1 <0> -0.0341 10 Cl2 0.0668 -2.9637 2.6872 Cl 1 <0> -0.0437 11 H1 0.0246 -0.1704 2.1360 H 1 <0> 0.1523 12 H2 0.0534 -3.8546 -0.0156 H 1 <0> 0.1528 13 H3 0.8616 1.7610 0.0033 H 1 <0> 0.3957 14 H4 0.8437 0.1991 -2.7343 H 1 <0> 0.3939 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC00156701 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0844 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1442 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1167 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1455 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0729 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1034 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1470 8 H1 -2.0861 -0.1570 -0.4124 H 1 <0> 0.0915 9 C8 -1.6545 -1.1532 1.4543 C.3 1 <0> -0.1930 10 C9 -2.9435 -1.9533 1.3996 C.2 1 <0> 0.4032 11 O1 -3.8237 -1.8020 2.2216 O.2 1 <0> -0.4317 12 C10 -3.0712 -2.9182 0.3020 C.ar 1 <0> -0.2944 13 C11 -4.0969 -3.8768 0.3066 C.ar 1 <0> 0.2227 14 C12 -4.2019 -4.7673 -0.7467 C.ar 1 <0> -0.2202 15 C13 -3.2954 -4.7115 -1.7985 C.ar 1 <0> 0.1984 16 C14 -2.2752 -3.7691 -1.8056 C.ar 1 <0> -0.2010 17 C15 -2.1504 -2.8702 -0.7610 C.ar 1 <0> 0.2145 18 O2 -1.1470 -1.9614 -0.7679 O.3 1 <0> -0.2972 19 O3 -3.4079 -5.5870 -2.8289 O.3 1 <0> -0.4900 20 O4 -4.9779 -3.9296 1.3362 O.3 1 <0> -0.4788 21 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4989 22 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1316 23 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1345 24 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1334 25 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1340 26 H6 -0.8595 -1.7595 1.8887 H 1 <0> 0.1164 27 H7 -1.8021 -0.2518 2.0490 H 1 <0> 0.1158 28 H8 -4.9890 -5.5069 -0.7515 H 1 <0> 0.1463 29 H9 -1.5768 -3.7380 -2.6289 H 1 <0> 0.1490 30 H10 -3.9680 -5.2733 -3.5521 H 1 <0> 0.4030 31 H11 -5.7634 -3.3798 1.2103 H 1 <0> 0.4035 32 H12 3.8951 2.3001 0.8601 H 1 <0> 0.3945 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 20 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 34 21 32 1 @MOLECULE ZINC02041175 13 12 0 0 0 SMALL USER_CHARGES (2R)-3-chloropropane-1,2-diol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0448 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0982 3 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1171 4 C3 0.0786 1.1786 2.5031 C.3 1 <0> -0.0706 5 Cl1 -0.6861 1.8849 3.9752 Cl 1 <0> -0.1596 6 O1 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5407 7 O2 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5609 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0527 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0585 10 H4 0.0967 0.0921 2.5888 H 1 <0> 0.0983 11 H5 1.0980 1.5526 2.4082 H 1 <0> 0.1043 12 H6 -2.0229 0.0250 1.3720 H 1 <0> 0.3743 13 H7 -0.3044 1.2838 -1.9862 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 6 12 1 12 7 13 1 @MOLECULE ZINC02041174 13 12 0 0 0 SMALL USER_CHARGES (2S)-3-chloropropane-1,2-diol @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0447 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0982 3 H1 0.5324 3.3879 0.8570 H 1 <0> 0.1171 4 C3 2.5297 3.7253 0.1236 C.3 1 <0> -0.0706 5 Cl1 2.3542 5.5126 0.2827 Cl 1 <0> -0.1596 6 O1 0.5223 3.5133 -1.2052 O.3 1 <0> -0.5408 7 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5609 8 H2 1.8401 1.2428 0.8812 H 1 <0> 0.0585 9 H3 1.8231 1.2523 -0.8987 H 1 <0> 0.0527 10 H4 3.0400 3.3307 1.0023 H 1 <0> 0.1043 11 H5 3.1121 3.4953 -0.7686 H 1 <0> 0.0983 12 H6 1.0134 3.2774 -2.0040 H 1 <0> 0.3743 13 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 6 12 1 12 7 13 1 @MOLECULE ZINC16039348 14 13 0 0 0 SMALL USER_CHARGES hydroxy-dimethoxy-thioxo-phosphorane @ATOM 1 C1 -0.5813 1.8632 -2.6009 C.3 1 <0> 0.0704 2 O1 -0.8019 2.3926 -1.2921 O.3 1 <0> -0.7023 3 P1 -0.0232 1.8593 0.0123 P.3 1 <0> 2.4372 4 S1 0.0021 -0.0041 0.0020 S.2 1 <0> -1.3090 5 O2 1.4872 2.4165 0.0008 O.3 1 <0> -0.8802 6 O3 -0.7768 2.3785 1.3369 O.3 1 <0> -0.7214 7 C2 -0.5313 1.8351 2.6355 C.3 1 <0> 0.0676 8 H1 -1.2268 2.3865 -3.3217 H 1 <0> 0.1154 9 H2 -0.8200 0.7894 -2.6071 H 1 <0> 0.0882 10 H3 0.4727 2.0062 -2.8814 H 1 <0> 0.0670 11 H4 2.1759 2.1556 0.8179 H 1 <0> 0.5001 12 H5 -1.1628 2.3506 3.3740 H 1 <0> 0.1157 13 H6 0.5279 1.9751 2.8973 H 1 <0> 0.0615 14 H7 -0.7700 0.7613 2.6347 H 1 <0> 0.0897 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 3 4 2 7 3 5 1 8 3 6 1 9 5 11 1 10 6 7 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE ZINC00002055 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3736 0.0096 C.ar 1 <0> -0.1387 2 C2 1.1700 2.0889 0.0021 C.ar 1 <0> -0.0741 3 C3 2.3828 1.4295 -0.0135 C.ar 1 <0> -0.1565 4 C4 2.4204 0.0430 -0.0213 C.ar 1 <0> 0.1702 5 C5 1.2224 -0.6841 -0.0133 C.ar 1 <0> -0.1740 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0712 7 C7 1.2497 -2.1592 -0.0220 C.2 1 <0> 0.5615 8 O1 2.3137 -2.7475 -0.0362 O.2 1 <0> -0.5240 9 N1 0.0952 -2.8546 -0.0143 N.am 1 <0> -0.8532 10 O2 3.6113 -0.6062 -0.0371 O.3 1 <0> -0.4783 11 H1 -0.9604 1.8983 0.0260 H 1 <0> 0.1333 12 H2 1.1460 3.1686 0.0082 H 1 <0> 0.1338 13 H3 3.3035 1.9940 -0.0200 H 1 <0> 0.1377 14 H4 -0.9253 -0.5575 0.0083 H 1 <0> 0.1305 15 H5 -0.7536 -2.3853 -0.0030 H 1 <0> 0.3997 16 H6 0.1132 -3.8244 -0.0200 H 1 <0> 0.4062 17 H7 3.9658 -0.7992 0.8417 H 1 <0> 0.3973 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 9 am 15 9 15 1 16 9 16 1 17 10 17 1 @MOLECULE ZINC01670837 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6904 3.8843 1.4500 C.3 1 <0> -0.1682 2 C2 1.5637 3.3952 0.0058 C.3 1 <0> 0.0925 3 N1 1.2397 1.9665 0.0008 N.am 1 <0> -0.5760 4 C3 -0.0184 1.5089 0.0103 C.2 1 <0> 0.5251 5 O1 -1.0161 2.1976 0.0190 O.2 1 <0> -0.4803 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1580 7 C5 1.5061 -0.3451 -0.0142 C.3 1 <0> -0.1578 8 C6 2.1773 1.0110 -0.0133 C.2 1 <0> 0.5252 9 O2 3.3744 1.2020 -0.0233 O.2 1 <0> -0.4802 10 H1 1.9315 4.9473 1.4537 H 1 <0> 0.0776 11 H2 0.7471 3.7238 1.9721 H 1 <0> 0.0613 12 H3 2.4829 3.3303 1.9530 H 1 <0> 0.0613 13 H4 2.5070 3.5557 -0.5162 H 1 <0> 0.0942 14 H5 0.7712 3.9493 -0.4972 H 1 <0> 0.0942 15 H6 -0.4712 -0.3991 0.9009 H 1 <0> 0.1220 16 H7 -0.4907 -0.3895 -0.8906 H 1 <0> 0.1224 17 H8 1.7810 -0.9098 0.8767 H 1 <0> 0.1222 18 H9 1.7639 -0.9002 -0.9161 H 1 <0> 0.1224 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 8 am 9 3 4 am 10 4 5 2 11 4 6 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 8 1 16 7 17 1 17 7 18 1 18 8 9 2 @MOLECULE ZINC00331637 12 12 0 0 0 SMALL USER_CHARGES pyridine-3-carbonitrile @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1717 2 C2 -1.2162 1.7586 0.0173 C.ar 1 <0> -0.0266 3 C3 -1.1848 3.1585 0.0299 C.ar 1 <0> -0.0808 4 C4 0.0526 3.8051 0.0215 C.ar 1 <0> 0.1537 5 N1 1.1709 3.1102 0.0076 N.ar 1 <0> -0.4817 6 C5 1.1714 1.7907 0.0005 C.ar 1 <0> 0.1278 7 C6 -2.4012 3.9141 0.0455 C.1 1 <0> 0.2517 8 N2 -3.3661 4.5135 0.0580 N.1 1 <0> -0.4012 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1487 10 H2 -2.1555 1.2255 0.0188 H 1 <0> 0.1461 11 H3 0.0929 4.8844 0.0269 H 1 <0> 0.1674 12 H4 2.1120 1.2601 -0.0110 H 1 <0> 0.1665 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 6 12 1 12 7 8 3 @MOLECULE ZINC53175273 37 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.cat 1 <0> 0.4935 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5322 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.0839 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.4320 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.4785 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2726 7 C5 -1.0202 3.9015 1.3151 C.3 1 <0> 0.0318 8 H1 -0.1813 3.3243 1.7040 H 1 <0> 0.0940 9 C6 -0.5444 5.2901 0.8325 C.3 1 <0> 0.0480 10 H2 0.5296 5.3993 0.9828 H 1 <0> 0.1066 11 C7 -0.8840 5.3003 -0.6745 C.3 1 <0> 0.0868 12 H3 -1.8532 5.7701 -0.8419 H 1 <0> 0.1150 13 O1 -0.9286 3.9070 -1.0521 O.3 1 <0> -0.3256 14 C8 0.2049 6.0331 -1.4608 C.3 1 <0> 0.1308 15 O2 -0.1835 6.1331 -2.8323 O.3 1 <0> -0.7446 16 P1 0.7271 6.8469 -3.9518 P.3 1 <0> 2.1126 17 O3 1.0646 8.3076 -3.4969 O.2 1 <0> -1.1152 18 O4 2.0557 6.0379 -4.1380 O.3 1 <0> -1.1006 19 O5 -0.0528 6.8900 -5.3099 O.3 1 <0> -1.0775 20 O6 -1.2522 6.3270 1.5151 O.3 1 <0> -0.5235 21 O7 -2.0378 4.0356 2.3094 O.3 1 <0> -0.5432 22 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.6167 23 C9 -1.6819 -1.2859 -1.2279 C.2 1 <0> 0.5069 24 O8 -0.9633 -1.1848 -2.1996 O.2 1 <0> -0.4600 25 N4 -2.7423 -2.1173 -1.2575 N.am 1 <0> -0.8238 26 H4 0.8789 1.8874 0.0038 H 1 <0> 0.2851 27 H5 -2.6687 3.3889 -0.0159 H 1 <0> 0.1456 28 H6 0.3410 7.0326 -1.0479 H 1 <0> 0.0811 29 H7 1.1409 5.4792 -1.3877 H 1 <0> 0.0541 30 H8 -1.1206 6.3282 2.4731 H 1 <0> 0.3837 31 H9 -1.7341 4.4471 3.1300 H 1 <0> 0.4039 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4615 33 H11 -1.5831 -1.0752 0.9064 H 1 <0> 0.2173 34 H12 -3.3170 -2.1982 -0.4804 H 1 <0> 0.4099 35 H13 -2.9307 -2.6348 -2.0561 H 1 <0> 0.4360 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4577 37 H15 0.7953 -0.5622 -0.0088 H 1 <0> 0.4910 @BOND 1 1 2 2 2 1 26 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 23 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 22 2 11 5 6 1 12 6 13 1 13 6 7 1 14 6 27 1 15 7 8 1 16 7 9 1 17 7 21 1 18 9 10 1 19 9 11 1 20 9 20 1 21 11 12 1 22 11 13 1 23 11 14 1 24 14 15 1 25 14 28 1 26 14 29 1 27 15 16 1 28 16 17 2 29 16 18 1 30 16 19 1 31 20 30 1 32 21 31 1 33 22 32 1 34 22 36 1 35 23 24 2 36 23 25 am 37 25 34 1 38 25 35 1 @MOLECULE ZINC00001411 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0245 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3079 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.1054 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1929 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.0465 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.1362 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1033 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.0693 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.4867 10 C8 2.4615 0.3336 4.2041 C.3 1 <0> -0.0563 11 C9 1.4450 0.5818 5.2885 C.2 1 <0> -0.1514 12 C10 1.7143 0.2507 6.5270 C.2 1 <0> -0.1877 13 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0559 14 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1023 15 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0561 16 H4 1.1562 1.2150 2.0113 H 1 <0> 0.1327 17 H5 2.3934 -2.3556 3.9883 H 1 <0> 0.1287 18 H6 1.3747 -3.7075 2.2017 H 1 <0> 0.1371 19 H7 0.7108 -2.9569 -0.6197 H 1 <0> 0.3865 20 H8 3.3135 -0.2037 4.6208 H 1 <0> 0.0808 21 H9 2.7975 1.2868 3.7959 H 1 <0> 0.0831 22 H10 0.4944 1.0327 5.0446 H 1 <0> 0.1091 23 H11 0.9858 0.4286 7.3042 H 1 <0> 0.0996 24 H12 2.6649 -0.2002 6.7709 H 1 <0> 0.0978 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 18 1 16 8 9 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 2 22 11 22 1 23 12 23 1 24 12 24 1 @MOLECULE ZINC12405128 14 13 0 0 0 SMALL USER_CHARGES (2Z,4Z)-hexa-2,4-dienedioic acid @ATOM 1 C1 -1.1021 1.4779 -0.1131 C.2 1 <0> -0.1113 2 C2 0.1104 0.9435 0.1521 C.2 1 <0> -0.2198 3 C3 1.2873 1.8136 0.2637 C.2 1 <0> 0.4808 4 O1 1.1557 3.0214 0.2296 O.co2 1 <0> -0.6349 5 C4 -1.2101 2.8763 -0.5276 C.2 1 <0> -0.0830 6 C5 -2.4263 3.4507 -0.6565 C.2 1 <0> -0.2237 7 C6 -3.6399 2.6323 -0.5467 C.2 1 <0> 0.4855 8 O2 -3.5543 1.4535 -0.2632 O.co2 1 <0> -0.6326 9 H1 -1.9913 0.8723 -0.0190 H 1 <0> 0.1718 10 H2 0.2142 -0.1241 0.2775 H 1 <0> 0.0967 11 H3 -0.3177 3.4498 -0.7307 H 1 <0> 0.1461 12 H4 -2.5055 4.5120 -0.8403 H 1 <0> 0.0967 13 O3 2.5147 1.2728 0.4041 O.co2 1 <0> -0.7882 14 O4 -4.8497 3.1884 -0.7603 O.co2 1 <0> -0.7841 @BOND 1 1 2 2 2 1 5 1 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 13 1 8 5 6 2 9 5 11 1 10 6 7 1 11 6 12 1 12 7 8 2 13 7 14 1 @MOLECULE ZINC58633050 127 127 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.4570 4.6603 -2.1885 C.3 1 <0> -0.1194 2 C2 5.8790 3.8506 -1.0565 C.2 1 <0> -0.1146 3 C3 4.9108 4.3688 -0.2910 C.2 1 <0> -0.1098 4 C4 4.3405 3.5780 0.8209 C.2 1 <0> 0.3996 5 O1 3.4617 4.0504 1.5138 O.2 1 <0> -0.3965 6 C5 4.8387 2.2150 1.0884 C.2 1 <0> 0.0398 7 C6 5.8174 1.6912 0.3145 C.2 1 <0> 0.0348 8 C7 6.3783 2.4830 -0.7974 C.2 1 <0> 0.3998 9 O2 7.2535 2.0133 -1.4966 O.2 1 <0> -0.4010 10 O3 6.2787 0.4376 0.5571 O.3 1 <0> -0.3019 11 C8 7.6272 0.3198 1.0149 C.3 1 <0> 0.0290 12 O4 4.3164 1.4881 2.1091 O.3 1 <0> -0.3014 13 C9 2.9388 1.1223 2.0066 C.3 1 <0> 0.0285 14 C10 4.4013 5.7608 -0.5626 C.3 1 <0> -0.0563 15 C11 3.1755 5.6856 -1.4360 C.2 1 <0> -0.1728 16 C12 2.0508 6.2234 -1.0339 C.2 1 <0> -0.1015 17 C13 1.9626 6.8526 0.3326 C.3 1 <0> -0.1306 18 C14 0.8450 6.2130 -1.9379 C.3 1 <0> -0.0798 19 C15 -0.0347 5.0075 -1.6008 C.3 1 <0> -0.0889 20 C16 -1.2404 4.9970 -2.5047 C.2 1 <0> -0.1637 21 C17 -1.4756 3.9609 -3.2710 C.2 1 <0> -0.1251 22 C18 -0.4919 2.8202 -3.3187 C.3 1 <0> -0.1212 23 C19 -2.7299 3.9095 -4.1048 C.3 1 <0> -0.0778 24 C20 -2.4269 4.4228 -5.5140 C.3 1 <0> -0.0884 25 C21 -3.6811 4.3715 -6.3478 C.2 1 <0> -0.1642 26 C22 -4.1611 5.4694 -6.8772 C.2 1 <0> -0.1257 27 C23 -3.5342 6.8002 -6.5501 C.3 1 <0> -0.1207 28 C24 -5.3401 5.4017 -7.8134 C.3 1 <0> -0.0780 29 C25 -6.6295 5.6506 -7.0284 C.3 1 <0> -0.0888 30 C26 -7.8085 5.5829 -7.9646 C.2 1 <0> -0.1641 31 C27 -8.7596 4.7060 -7.7578 C.2 1 <0> -0.1258 32 C28 -8.6073 3.6710 -6.6731 C.3 1 <0> -0.1210 33 C29 -10.0059 4.7324 -8.6045 C.3 1 <0> -0.0778 34 C30 -9.8536 3.7494 -9.7670 C.3 1 <0> -0.0900 35 C31 -11.1000 3.7757 -10.6138 C.2 1 <0> -0.1638 36 C32 -11.0230 4.0910 -11.8829 C.2 1 <0> -0.1261 37 C33 -9.7049 4.5200 -12.4742 C.3 1 <0> -0.1224 38 C34 -12.2526 4.0247 -12.7517 C.3 1 <0> -0.0780 39 C35 -12.9019 5.4083 -12.8229 C.3 1 <0> -0.0887 40 C36 -14.1315 5.3420 -13.6917 C.2 1 <0> -0.1641 41 C37 -15.2983 5.6816 -13.2023 C.2 1 <0> -0.1260 42 C38 -15.4382 5.9923 -11.7344 C.3 1 <0> -0.1211 43 C39 -16.5006 5.7616 -14.1074 C.3 1 <0> -0.0781 44 C40 -17.2701 4.4403 -14.0512 C.3 1 <0> -0.0890 45 C41 -18.4723 4.5203 -14.9562 C.2 1 <0> -0.1642 46 C42 -18.6152 3.6593 -15.9332 C.2 1 <0> -0.1262 47 C43 -17.5083 2.6863 -16.2479 C.3 1 <0> -0.1211 48 C44 -19.8864 3.6418 -16.7423 C.3 1 <0> -0.0786 49 C45 -19.7000 4.4880 -18.0033 C.3 1 <0> -0.0890 50 C46 -20.9713 4.4706 -18.8124 C.2 1 <0> -0.1690 51 C47 -21.5834 5.5938 -19.0949 C.2 1 <0> -0.1326 52 C48 -21.1044 6.8866 -18.4865 C.3 1 <0> -0.1218 53 C49 -22.7665 5.5931 -20.0283 C.3 1 <0> -0.1189 54 H1 7.2237 4.0767 -2.6981 H 1 <0> 0.0827 55 H2 5.6659 4.9154 -2.8937 H 1 <0> 0.0866 56 H3 6.8994 5.5744 -1.7925 H 1 <0> 0.0872 57 H4 7.8942 -0.7343 1.0911 H 1 <0> 0.1046 58 H5 8.2950 0.8137 0.3091 H 1 <0> 0.0583 59 H6 7.7210 0.7900 1.9938 H 1 <0> 0.0546 60 H7 2.6745 0.4658 2.8357 H 1 <0> 0.1046 61 H8 2.3210 2.0196 2.0424 H 1 <0> 0.0615 62 H9 2.7702 0.6024 1.0635 H 1 <0> 0.0529 63 H10 4.1465 6.2448 0.3802 H 1 <0> 0.0968 64 H11 5.1742 6.3380 -1.0701 H 1 <0> 0.0970 65 H12 3.2244 5.1883 -2.3935 H 1 <0> 0.1118 66 H13 2.3376 7.8751 0.2867 H 1 <0> 0.0676 67 H14 0.9237 6.8611 0.6623 H 1 <0> 0.0626 68 H15 2.5627 6.2768 1.0371 H 1 <0> 0.0784 69 H16 0.2748 7.1306 -1.7936 H 1 <0> 0.0717 70 H17 1.1700 6.1466 -2.9762 H 1 <0> 0.0689 71 H18 0.5356 4.0898 -1.7451 H 1 <0> 0.0718 72 H19 -0.3596 5.0738 -0.5624 H 1 <0> 0.0715 73 H20 -1.9106 5.8438 -2.5209 H 1 <0> 0.1076 74 H21 -0.6844 2.1395 -2.4894 H 1 <0> 0.0648 75 H22 -0.6022 2.2845 -4.2615 H 1 <0> 0.0612 76 H23 0.5223 3.2115 -3.2396 H 1 <0> 0.0658 77 H24 -3.0866 2.8811 -4.1616 H 1 <0> 0.0686 78 H25 -3.4962 4.5352 -3.6473 H 1 <0> 0.0670 79 H26 -2.0701 5.4512 -5.4572 H 1 <0> 0.0728 80 H27 -1.6605 3.7972 -5.9716 H 1 <0> 0.0701 81 H28 -4.1843 3.4296 -6.5089 H 1 <0> 0.1067 82 H29 -2.6766 6.9679 -7.2017 H 1 <0> 0.0650 83 H30 -4.2661 7.5936 -6.7014 H 1 <0> 0.0609 84 H31 -3.2064 6.8017 -5.5105 H 1 <0> 0.0663 85 H32 -5.2335 6.1616 -8.5875 H 1 <0> 0.0688 86 H33 -5.3808 4.4154 -8.2756 H 1 <0> 0.0667 87 H34 -6.7361 4.8907 -6.2543 H 1 <0> 0.0728 88 H35 -6.5888 6.6370 -6.5662 H 1 <0> 0.0704 89 H36 -7.8694 6.2572 -8.8060 H 1 <0> 0.1068 90 H37 -8.9400 4.0887 -5.7229 H 1 <0> 0.0649 91 H38 -9.2115 2.7972 -6.9173 H 1 <0> 0.0611 92 H39 -7.5603 3.3783 -6.5946 H 1 <0> 0.0663 93 H40 -10.8642 4.4461 -7.9967 H 1 <0> 0.0688 94 H41 -10.1576 5.7381 -8.9966 H 1 <0> 0.0668 95 H42 -8.9953 4.0357 -10.3748 H 1 <0> 0.0738 96 H43 -9.7019 2.7437 -9.3749 H 1 <0> 0.0701 97 H44 -12.0566 3.5347 -10.1742 H 1 <0> 0.1068 98 H45 -9.1604 3.6425 -12.8231 H 1 <0> 0.0651 99 H46 -9.8846 5.1931 -13.3125 H 1 <0> 0.0612 100 H47 -9.1163 5.0346 -11.7147 H 1 <0> 0.0674 101 H48 -11.9720 3.7030 -13.7546 H 1 <0> 0.0685 102 H49 -12.9600 3.3129 -12.3264 H 1 <0> 0.0667 103 H50 -13.1825 5.7301 -11.8200 H 1 <0> 0.0730 104 H51 -12.1945 6.1202 -13.2482 H 1 <0> 0.0705 105 H52 -14.0508 5.0146 -14.7176 H 1 <0> 0.1068 106 H53 -15.1930 7.0399 -11.5597 H 1 <0> 0.0649 107 H54 -16.4641 5.8018 -11.4189 H 1 <0> 0.0611 108 H55 -14.7590 5.3599 -11.1628 H 1 <0> 0.0665 109 H56 -17.1490 6.5739 -13.7792 H 1 <0> 0.0689 110 H57 -16.1736 5.9483 -15.1303 H 1 <0> 0.0668 111 H58 -16.6216 3.6280 -14.3793 H 1 <0> 0.0730 112 H59 -17.5971 4.2536 -13.0283 H 1 <0> 0.0707 113 H60 -19.2162 5.2874 -14.7995 H 1 <0> 0.1068 114 H61 -17.6087 1.8046 -15.6148 H 1 <0> 0.0650 115 H62 -17.5712 2.3907 -17.2951 H 1 <0> 0.0612 116 H63 -16.5444 3.1597 -16.0612 H 1 <0> 0.0666 117 H64 -20.1232 2.6161 -17.0248 H 1 <0> 0.0693 118 H65 -20.7019 4.0521 -16.1467 H 1 <0> 0.0669 119 H66 -19.4632 5.5138 -17.7208 H 1 <0> 0.0728 120 H67 -18.8846 4.0777 -18.5989 H 1 <0> 0.0709 121 H68 -21.3777 3.5320 -19.1594 H 1 <0> 0.1076 122 H69 -20.3070 7.3041 -19.1013 H 1 <0> 0.0655 123 H70 -21.9326 7.5935 -18.4365 H 1 <0> 0.0613 124 H71 -20.7271 6.6974 -17.4815 H 1 <0> 0.0668 125 H72 -23.6821 5.4504 -19.4543 H 1 <0> 0.0653 126 H73 -22.8133 6.5456 -20.5563 H 1 <0> 0.0632 127 H74 -22.6598 4.7828 -20.7496 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 54 1 3 1 55 1 4 1 56 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 7 2 12 6 12 1 13 7 8 1 14 7 10 1 15 8 9 2 16 10 11 1 17 11 57 1 18 11 58 1 19 11 59 1 20 12 13 1 21 13 60 1 22 13 61 1 23 13 62 1 24 14 15 1 25 14 63 1 26 14 64 1 27 15 16 2 28 15 65 1 29 16 17 1 30 16 18 1 31 17 66 1 32 17 67 1 33 17 68 1 34 18 19 1 35 18 69 1 36 18 70 1 37 19 20 1 38 19 71 1 39 19 72 1 40 20 21 2 41 20 73 1 42 21 22 1 43 21 23 1 44 22 74 1 45 22 75 1 46 22 76 1 47 23 24 1 48 23 77 1 49 23 78 1 50 24 25 1 51 24 79 1 52 24 80 1 53 25 26 2 54 25 81 1 55 26 27 1 56 26 28 1 57 27 82 1 58 27 83 1 59 27 84 1 60 28 29 1 61 28 85 1 62 28 86 1 63 29 30 1 64 29 87 1 65 29 88 1 66 30 31 2 67 30 89 1 68 31 32 1 69 31 33 1 70 32 90 1 71 32 91 1 72 32 92 1 73 33 34 1 74 33 93 1 75 33 94 1 76 34 35 1 77 34 95 1 78 34 96 1 79 35 36 2 80 35 97 1 81 36 37 1 82 36 38 1 83 37 98 1 84 37 99 1 85 37 100 1 86 38 39 1 87 38 101 1 88 38 102 1 89 39 40 1 90 39 103 1 91 39 104 1 92 40 41 2 93 40 105 1 94 41 42 1 95 41 43 1 96 42 106 1 97 42 107 1 98 42 108 1 99 43 44 1 100 43 109 1 101 43 110 1 102 44 45 1 103 44 111 1 104 44 112 1 105 45 46 2 106 45 113 1 107 46 47 1 108 46 48 1 109 47 114 1 110 47 115 1 111 47 116 1 112 48 49 1 113 48 117 1 114 48 118 1 115 49 50 1 116 49 119 1 117 49 120 1 118 50 51 2 119 50 121 1 120 51 52 1 121 51 53 1 122 52 122 1 123 52 123 1 124 52 124 1 125 53 125 1 126 53 126 1 127 53 127 1 @MOLECULE ZINC02041096 14 13 0 0 0 SMALL USER_CHARGES (3S)-3-hydroxybutanal @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1868 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1087 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1034 4 C3 1.4227 1.6154 -0.0028 C.3 1 <0> -0.2180 5 C4 2.1871 1.0185 1.1506 C.2 1 <0> 0.3472 6 O1 3.2208 0.4278 0.9487 O.2 1 <0> -0.4624 7 O2 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5617 8 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0688 9 H3 -1.7753 1.2154 -1.2238 H 1 <0> 0.0698 10 H4 -0.7675 2.6825 -1.2255 H 1 <0> 0.0621 11 H5 1.8652 1.3615 -0.8629 H 1 <0> 0.0855 12 H6 1.4101 2.7011 0.0927 H 1 <0> 0.1022 13 H7 1.8104 1.1189 2.1578 H 1 <0> 0.1026 14 H8 -0.7322 2.5097 1.2555 H 1 <0> 0.3787 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 11 1 10 4 12 1 11 5 6 2 12 5 13 1 13 7 14 1 @MOLECULE ZINC06451586 31 30 0 0 0 SMALL USER_CHARGES 2-amino-6-dimethylamino-hexanoic acid @ATOM 1 C1 -5.2047 3.9201 -4.9774 C.3 1 <0> -0.0476 2 C2 -5.9128 6.0606 -4.0944 C.3 1 <0> -0.0433 3 C3 -4.5287 4.5955 -2.7527 C.3 1 <0> -0.0068 4 C4 -3.2586 3.7429 -2.7834 C.3 1 <0> -0.1526 5 C5 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.1301 6 C6 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1309 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0177 8 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1404 9 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4513 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6097 11 H2 -6.0777 3.4125 -4.5671 H 1 <0> 0.1229 12 H3 -5.4342 4.2861 -5.9782 H 1 <0> 0.1244 13 H4 -4.3691 3.2221 -5.0285 H 1 <0> 0.1222 14 H5 -5.5921 6.9186 -3.5036 H 1 <0> 0.1224 15 H6 -6.1273 6.3812 -5.1139 H 1 <0> 0.1242 16 H7 -6.8115 5.6305 -3.6522 H 1 <0> 0.1228 17 H8 -5.3566 4.0004 -2.3673 H 1 <0> 0.1297 18 H9 -4.3708 5.4595 -2.1071 H 1 <0> 0.1308 19 H10 -2.4307 4.3381 -3.1687 H 1 <0> 0.0962 20 H11 -3.4165 2.8790 -3.4290 H 1 <0> 0.0917 21 H12 -3.7570 2.6725 -0.9815 H 1 <0> 0.0656 22 H13 -2.7712 4.1316 -0.7213 H 1 <0> 0.0890 23 H14 -0.8311 3.0102 -1.7829 H 1 <0> 0.1163 24 H15 -1.8169 1.5511 -2.0432 H 1 <0> 0.0876 25 H16 -2.4751 0.2339 -0.1075 H 1 <0> 0.4357 26 H17 -2.2286 0.7636 1.4495 H 1 <0> 0.4391 27 N1 -4.8215 5.0641 -4.1235 N.4 1 <0> -0.3992 28 H18 -3.9791 5.5034 -4.5129 H 1 <0> 0.4334 29 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.6959 30 N2 -2.4100 1.0558 0.4907 N.4 1 <0> -0.6278 31 H19 -3.3009 1.5651 0.4585 H 1 <0> 0.4156 @BOND 1 1 11 1 2 1 12 1 3 1 13 1 4 1 27 1 5 2 14 1 6 2 15 1 7 2 16 1 8 2 27 1 9 3 4 1 10 3 17 1 11 3 18 1 12 3 27 1 13 4 5 1 14 4 19 1 15 4 20 1 16 5 6 1 17 5 21 1 18 5 22 1 19 6 7 1 20 6 23 1 21 6 24 1 22 7 8 1 23 7 9 1 24 7 30 1 25 9 10 2 26 9 29 1 27 25 30 1 28 26 30 1 29 27 28 1 30 30 31 1 @MOLECULE ZINC00120286 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0900 1.5471 0.2563 C.ar 1 <0> -0.1111 2 C2 0.6469 1.0128 1.4045 C.ar 1 <0> -0.1135 3 C3 1.8264 0.3000 1.3354 C.ar 1 <0> -0.1190 4 C4 2.4572 0.1188 0.1050 C.ar 1 <0> -0.0321 5 C5 1.8910 0.6597 -1.0489 C.ar 1 <0> -0.0851 6 C6 0.7112 1.3706 -0.9672 C.ar 1 <0> -0.1158 7 C7 3.7241 -0.6452 0.0241 C.ar 1 <0> 0.0539 8 C8 3.8617 -1.8586 0.7391 C.ar 1 <0> 0.4460 9 N1 4.9865 -2.5483 0.6747 N.ar 1 <0> -0.5202 10 C9 5.9989 -2.0951 -0.0711 C.ar 1 <0> 0.4278 11 C10 5.8574 -0.8796 -0.7856 C.ar 1 <0> -0.1483 12 N2 4.7181 -0.1931 -0.7195 N.ar 1 <0> -0.3451 13 C11 6.9526 -0.4296 -1.5671 C.ar 1 <0> 0.5517 14 N3 8.0539 -1.1660 -1.5917 N.ar 1 <0> -0.6393 15 C12 8.1431 -2.3008 -0.9052 C.ar 1 <0> 0.6433 16 N4 7.1548 -2.7652 -0.1626 N.ar 1 <0> -0.6059 17 N5 9.3185 -3.0248 -0.9717 N.pl3 1 <0> -0.8072 18 N6 6.8727 0.7451 -2.2839 N.pl3 1 <0> -0.7988 19 N7 2.8131 -2.3247 1.5099 N.pl3 1 <0> -0.8215 20 H1 -0.8356 2.1005 0.3147 H 1 <0> 0.1260 21 H2 0.1576 1.1542 2.3569 H 1 <0> 0.1288 22 H3 2.2603 -0.1163 2.2325 H 1 <0> 0.1287 23 H4 2.3752 0.5229 -2.0045 H 1 <0> 0.1268 24 H5 0.2718 1.7900 -1.8601 H 1 <0> 0.1275 25 H6 10.0570 -2.7020 -1.5114 H 1 <0> 0.4169 26 H7 9.4050 -3.8556 -0.4786 H 1 <0> 0.4192 27 H8 6.0606 1.2750 -2.2578 H 1 <0> 0.4239 28 H9 7.6286 1.0419 -2.8144 H 1 <0> 0.4135 29 H10 1.9462 -1.8920 1.4621 H 1 <0> 0.4169 30 H11 2.9441 -3.0844 2.0986 H 1 <0> 0.4120 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 10 16 ar 19 10 11 ar 20 11 12 ar 21 11 13 ar 22 13 14 ar 23 13 18 1 24 14 15 ar 25 15 16 ar 26 15 17 1 27 17 25 1 28 17 26 1 29 18 27 1 30 18 28 1 31 19 29 1 32 19 30 1 @MOLECULE ZINC00120283 20 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4620 0.0101 C.2 1 <0> 0.0055 2 C2 1.1694 2.1197 0.0023 C.2 1 <0> -0.2465 3 C3 2.3765 1.3892 -0.0131 C.2 1 <0> 0.5109 4 O1 3.4343 1.9926 -0.0197 O.2 1 <0> -0.4567 5 O2 2.3902 0.0476 -0.0203 O.3 1 <0> -0.2700 6 C4 1.2449 -0.6712 -0.0133 C.ar 1 <0> 0.1699 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1713 8 C6 -1.1862 -0.7341 0.0089 C.ar 1 <0> 0.0014 9 C7 -1.1318 -2.1211 0.0005 C.ar 1 <0> -0.1527 10 C8 -2.1465 -3.1842 0.0033 C.2 1 <0> -0.2016 11 C9 -1.4741 -4.3417 -0.0098 C.2 1 <0> 0.0155 12 O3 -0.1492 -4.1111 -0.0204 O.3 1 <0> -0.1894 13 C10 0.1102 -2.7875 -0.0149 C.ar 1 <0> 0.1074 14 C11 1.2880 -2.0543 -0.0216 C.ar 1 <0> -0.1289 15 H1 -0.9519 2.0039 0.0263 H 1 <0> 0.1568 16 H2 1.1901 3.1995 0.0075 H 1 <0> 0.1671 17 H3 -2.1389 -0.2255 0.0210 H 1 <0> 0.1482 18 H4 -3.2190 -3.0571 0.0141 H 1 <0> 0.1655 19 H5 -1.9303 -5.3206 -0.0109 H 1 <0> 0.2149 20 H6 2.2401 -2.5638 -0.0334 H 1 <0> 0.1541 @BOND 1 1 7 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 16 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 17 1 14 9 13 ar 15 9 10 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 19 1 20 12 13 1 21 13 14 ar 22 14 20 1 @MOLECULE ZINC00002067 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0224 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3006 3 C2 -1.2014 -0.6380 0.0101 C.ar 1 <0> 0.0855 4 C3 -2.3661 0.0988 0.0194 C.ar 1 <0> -0.1160 5 C4 -3.6017 -0.5594 0.0272 C.ar 1 <0> -0.1593 6 C5 -4.8564 0.1954 0.0366 C.2 1 <0> 0.0057 7 C6 -6.0238 -0.4996 0.0435 C.2 1 <0> -0.2493 8 C7 -6.0005 -1.9092 0.0414 C.2 1 <0> 0.5072 9 O2 -7.0542 -2.5201 0.0472 O.2 1 <0> -0.4628 10 O3 -4.8472 -2.5951 0.0329 O.3 1 <0> -0.2690 11 C8 -3.6518 -1.9656 0.0256 C.ar 1 <0> 0.1575 12 C9 -2.4707 -2.6927 0.0166 C.ar 1 <0> -0.1997 13 C10 -1.2533 -2.0349 0.0031 C.ar 1 <0> 0.1660 14 O4 -0.0999 -2.7519 -0.0113 O.3 1 <0> -0.2923 15 C11 -0.2213 -4.1758 -0.0178 C.3 1 <0> 0.0183 16 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1058 17 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0580 18 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0580 19 H4 -2.3259 1.1780 0.0211 H 1 <0> 0.1532 20 H5 -4.8539 1.2754 0.0384 H 1 <0> 0.1542 21 H6 -6.9671 0.0264 0.0508 H 1 <0> 0.1655 22 H7 -2.5011 -3.7723 0.0157 H 1 <0> 0.1578 23 H8 -0.7560 -4.4989 0.8754 H 1 <0> 0.0626 24 H9 -0.7723 -4.4894 -0.9045 H 1 <0> 0.0625 25 H10 0.7717 -4.6250 -0.0294 H 1 <0> 0.1088 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 11 ar 11 5 6 1 12 6 7 2 13 6 20 1 14 7 8 1 15 7 21 1 16 8 9 2 17 8 10 1 18 10 11 1 19 11 12 ar 20 12 13 ar 21 12 22 1 22 13 14 1 23 14 15 1 24 15 23 1 25 15 24 1 26 15 25 1 @MOLECULE ZINC02548959 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0314 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3146 3 C2 0.6064 -0.6078 -1.0569 C.ar 1 <0> 0.0899 4 C3 -0.1311 -0.9214 -2.1904 C.ar 1 <0> 0.1487 5 C4 0.4954 -1.5464 -3.2875 C.ar 1 <0> -0.1588 6 C5 -0.3037 -1.8688 -4.4740 C.2 1 <0> 0.0044 7 C6 -1.6226 -1.5493 -4.4655 C.2 1 <0> -0.2422 8 C7 -2.1860 -0.9239 -3.3328 C.2 1 <0> 0.5082 9 O2 -3.3711 -0.6432 -3.3388 O.2 1 <0> -0.4541 10 O3 -1.4512 -0.6307 -2.2495 O.3 1 <0> -0.2604 11 C8 1.8559 -1.8518 -3.2392 C.ar 1 <0> -0.0039 12 C9 2.5858 -1.5345 -2.1014 C.ar 1 <0> -0.1383 13 C10 1.9636 -0.9051 -1.0054 C.ar 1 <0> 0.0859 14 O4 2.9117 -0.7189 -0.0631 O.3 1 <0> -0.1809 15 C11 4.1028 -1.1818 -0.4816 C.2 1 <0> 0.0174 16 C12 3.9924 -1.7026 -1.7101 C.2 1 <0> -0.2012 17 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0490 18 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0509 19 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1027 20 H4 0.1454 -2.3473 -5.3317 H 1 <0> 0.1598 21 H5 -2.2394 -1.7727 -5.3235 H 1 <0> 0.1686 22 H6 2.3369 -2.3310 -4.0791 H 1 <0> 0.1526 23 H7 5.0159 -1.1464 0.0941 H 1 <0> 0.2165 24 H8 4.7808 -2.1472 -2.2993 H 1 <0> 0.1683 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 10 1 9 4 5 ar 10 5 6 1 11 5 11 ar 12 6 7 2 13 6 20 1 14 7 8 1 15 7 21 1 16 8 9 2 17 8 10 1 18 11 12 ar 19 11 22 1 20 12 16 1 21 12 13 ar 22 13 14 1 23 14 15 1 24 15 16 2 25 15 23 1 26 16 24 1 @MOLECULE ZINC30731384 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0403 1.3836 0.0853 C.3 1 <0> -0.1193 2 C2 -0.3665 -0.0868 0.1354 C.2 1 <0> -0.1250 3 C3 -0.4043 -0.7340 1.3294 C.2 1 <0> -0.0823 4 C4 -0.1390 -0.0316 2.5186 C.2 1 <0> -0.1615 5 C5 -0.1769 -0.6814 3.7174 C.2 1 <0> -0.0685 6 C6 0.0878 0.0193 4.9038 C.2 1 <0> -0.0858 7 C7 0.0498 -0.6309 6.1035 C.2 1 <0> -0.1298 8 C8 0.1581 0.0971 7.3014 C.2 1 <0> 0.4390 9 O1 0.1760 1.4300 7.2722 O.co2 1 <0> -0.6896 10 O2 0.2430 -0.5454 8.4666 O.co2 1 <0> -0.7135 11 C9 0.4140 1.4897 4.8538 C.3 1 <0> -0.1010 12 C10 -0.6340 -0.7948 -1.0635 C.2 1 <0> -0.0751 13 C11 -0.5968 -0.1583 -2.2379 C.2 1 <0> -0.1595 14 C12 -0.8811 -0.9109 -3.5122 C.3 1 <0> 0.0859 15 C13 0.2619 -0.9873 -4.5114 C.3 1 <0> 0.0197 16 O3 -0.1424 -2.1083 -3.7089 O.3 1 <0> -0.3414 17 C14 -0.0170 -1.0971 -6.0029 C.3 1 <0> -0.0959 18 C15 -1.4208 -0.6544 -6.3581 C.3 1 <0> -0.1174 19 C16 -2.4716 -1.2385 -5.4403 C.3 1 <0> -0.1103 20 C17 -2.3043 -0.7896 -4.0157 C.3 1 <0> -0.0323 21 C18 -2.7405 0.6735 -3.9167 C.3 1 <0> -0.1399 22 C19 -3.2170 -1.6355 -3.1255 C.3 1 <0> -0.1440 23 C20 1.5718 -0.2900 -4.1387 C.3 1 <0> -0.1300 24 H1 1.0371 1.5134 -0.0169 H 1 <0> 0.0661 25 H2 -0.5436 1.8386 -0.7677 H 1 <0> 0.0617 26 H3 -0.3783 1.8623 1.0044 H 1 <0> 0.0706 27 H4 -0.6381 -1.7877 1.3653 H 1 <0> 0.1110 28 H5 0.0948 1.0222 2.4827 H 1 <0> 0.1264 29 H6 -0.4108 -1.7352 3.7533 H 1 <0> 0.1124 30 H7 -0.0635 -1.7046 6.1324 H 1 <0> 0.1096 31 H8 -0.4926 2.0692 5.0279 H 1 <0> 0.0661 32 H9 1.1492 1.7252 5.6233 H 1 <0> 0.0954 33 H10 0.8215 1.7383 3.8738 H 1 <0> 0.0332 34 H11 -0.8678 -1.8486 -1.0276 H 1 <0> 0.1106 35 H12 -0.3630 0.8955 -2.2738 H 1 <0> 0.1295 36 H13 0.6970 -0.4752 -6.5427 H 1 <0> 0.0799 37 H14 0.1155 -2.1339 -6.3119 H 1 <0> 0.0717 38 H15 -1.4708 0.4330 -6.3024 H 1 <0> 0.0655 39 H16 -1.6377 -0.9618 -7.3811 H 1 <0> 0.0675 40 H17 -3.4561 -0.9318 -5.7936 H 1 <0> 0.0709 41 H18 -2.4091 -2.3259 -5.4820 H 1 <0> 0.0623 42 H19 -2.0800 1.2915 -4.5250 H 1 <0> 0.0586 43 H20 -3.7645 0.7726 -4.2768 H 1 <0> 0.0601 44 H21 -2.6877 0.9989 -2.8777 H 1 <0> 0.0631 45 H22 -3.1572 -1.2762 -2.0982 H 1 <0> 0.0619 46 H23 -4.2450 -1.5556 -3.4791 H 1 <0> 0.0582 47 H24 -2.8991 -2.6774 -3.1651 H 1 <0> 0.0555 48 H25 1.9640 -0.7217 -3.2179 H 1 <0> 0.0696 49 H26 2.2968 -0.4258 -4.9412 H 1 <0> 0.0665 50 H27 1.3878 0.7742 -3.9915 H 1 <0> 0.0738 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 12 1 7 3 4 1 8 3 27 1 9 4 5 2 10 4 28 1 11 5 6 1 12 5 29 1 13 6 7 2 14 6 11 1 15 7 8 1 16 7 30 1 17 8 9 2 18 8 10 1 19 11 31 1 20 11 32 1 21 11 33 1 22 12 13 2 23 12 34 1 24 13 14 1 25 13 35 1 26 14 16 1 27 14 20 1 28 14 15 1 29 15 16 1 30 15 17 1 31 15 23 1 32 17 18 1 33 17 36 1 34 17 37 1 35 18 19 1 36 18 38 1 37 18 39 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 22 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 @MOLECULE ZINC30731390 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0403 1.3836 0.0853 C.3 1 <0> -0.1192 2 C2 -0.3665 -0.0868 0.1354 C.2 1 <0> -0.1250 3 C3 -0.4043 -0.7340 1.3294 C.2 1 <0> -0.0822 4 C4 -0.1390 -0.0316 2.5186 C.2 1 <0> -0.1616 5 C5 -0.1769 -0.6814 3.7174 C.2 1 <0> -0.0684 6 C6 0.0878 0.0193 4.9038 C.2 1 <0> -0.0858 7 C7 0.0498 -0.6309 6.1035 C.2 1 <0> -0.1298 8 C8 0.1581 0.0971 7.3014 C.2 1 <0> 0.4390 9 O1 0.1760 1.4300 7.2722 O.co2 1 <0> -0.6896 10 O2 0.2430 -0.5454 8.4666 O.co2 1 <0> -0.7135 11 C9 0.4140 1.4897 4.8538 C.3 1 <0> -0.1010 12 C10 -0.6340 -0.7948 -1.0635 C.2 1 <0> -0.0751 13 C11 -0.5968 -0.1583 -2.2379 C.2 1 <0> -0.1595 14 C12 -0.8811 -0.9109 -3.5122 C.3 1 <0> 0.0858 15 C13 -2.1001 -0.4559 -4.2982 C.3 1 <0> 0.0196 16 O3 -2.0802 -1.6724 -3.5340 O.3 1 <0> -0.3414 17 C14 -2.1531 -0.6165 -5.8101 C.3 1 <0> -0.0959 18 C15 -0.7776 -0.7990 -6.4162 C.3 1 <0> -0.1174 19 C16 0.0649 -1.8091 -5.6693 C.3 1 <0> -0.1103 20 C17 0.3498 -1.3867 -4.2553 C.3 1 <0> -0.0322 21 C18 1.3762 -0.2526 -4.2883 C.3 1 <0> -0.1398 22 C19 0.9535 -2.5737 -3.5020 C.3 1 <0> -0.1439 23 C20 -2.9048 0.7170 -3.7346 C.3 1 <0> -0.1302 24 H1 1.0371 1.5134 -0.0169 H 1 <0> 0.0666 25 H2 -0.5436 1.8386 -0.7677 H 1 <0> 0.0612 26 H3 -0.3783 1.8623 1.0044 H 1 <0> 0.0704 27 H4 -0.6381 -1.7877 1.3653 H 1 <0> 0.1110 28 H5 0.0948 1.0222 2.4827 H 1 <0> 0.1264 29 H6 -0.4108 -1.7352 3.7533 H 1 <0> 0.1125 30 H7 -0.0635 -1.7046 6.1324 H 1 <0> 0.1096 31 H8 -0.4926 2.0692 5.0279 H 1 <0> 0.0660 32 H9 1.1492 1.7252 5.6233 H 1 <0> 0.0954 33 H10 0.8215 1.7383 3.8738 H 1 <0> 0.0332 34 H11 -0.8678 -1.8486 -1.0276 H 1 <0> 0.1106 35 H12 -0.3630 0.8955 -2.2738 H 1 <0> 0.1295 36 H13 -2.7642 -1.4861 -6.0519 H 1 <0> 0.0717 37 H14 -2.6157 0.2700 -6.2437 H 1 <0> 0.0800 38 H15 -0.8898 -1.1300 -7.4486 H 1 <0> 0.0675 39 H16 -0.2615 0.1610 -6.4115 H 1 <0> 0.0655 40 H17 -0.4599 -2.7644 -5.6579 H 1 <0> 0.0622 41 H18 1.0102 -1.9365 -6.1967 H 1 <0> 0.0708 42 H19 1.6446 0.0243 -3.2688 H 1 <0> 0.0633 43 H20 2.2672 -0.5843 -4.8213 H 1 <0> 0.0600 44 H21 0.9479 0.6103 -4.7983 H 1 <0> 0.0586 45 H22 0.2214 -3.3794 -3.4468 H 1 <0> 0.0555 46 H23 1.8410 -2.9247 -4.0284 H 1 <0> 0.0581 47 H24 1.2282 -2.2627 -2.4940 H 1 <0> 0.0618 48 H25 -2.2639 1.5957 -3.6618 H 1 <0> 0.0736 49 H26 -3.7438 0.9331 -4.3960 H 1 <0> 0.0666 50 H27 -3.2799 0.4579 -2.7446 H 1 <0> 0.0697 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 12 1 7 3 4 1 8 3 27 1 9 4 5 2 10 4 28 1 11 5 6 1 12 5 29 1 13 6 7 2 14 6 11 1 15 7 8 1 16 7 30 1 17 8 9 2 18 8 10 1 19 11 31 1 20 11 32 1 21 11 33 1 22 12 13 2 23 12 34 1 24 13 14 1 25 13 35 1 26 14 16 1 27 14 20 1 28 14 15 1 29 15 16 1 30 15 17 1 31 15 23 1 32 17 18 1 33 17 36 1 34 17 37 1 35 18 19 1 36 18 38 1 37 18 39 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 22 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 @MOLECULE ZINC00084153 19 20 0 0 0 SMALL USER_CHARGES quinoline-2-carboxylic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1275 2 C2 -1.2350 1.7467 0.0174 C.ar 1 <0> -0.1173 3 C3 -1.2902 3.1054 0.0297 C.ar 1 <0> -0.0834 4 C4 -0.0966 3.8531 0.0228 C.ar 1 <0> 0.1163 5 C5 1.1463 3.1671 0.0077 C.ar 1 <0> -0.1084 6 C6 1.1626 1.7630 0.0004 C.ar 1 <0> -0.0985 7 C7 2.3402 3.9118 0.0007 C.ar 1 <0> -0.0853 8 C8 2.2520 5.2743 0.0098 C.ar 1 <0> -0.1316 9 C9 0.9925 5.8916 0.0246 C.ar 1 <0> 0.1321 10 N1 -0.1217 5.1850 0.0306 N.ar 1 <0> -0.4286 11 C10 0.9114 7.3711 0.0343 C.2 1 <0> 0.4988 12 O1 1.9281 8.0348 0.0290 O.co2 1 <0> -0.6238 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1203 14 H2 -2.1530 1.1778 0.0191 H 1 <0> 0.1237 15 H3 -2.2454 3.6091 0.0412 H 1 <0> 0.1337 16 H4 2.1024 1.2310 -0.0107 H 1 <0> 0.1235 17 H5 3.3010 3.4187 -0.0111 H 1 <0> 0.1342 18 H6 3.1494 5.8751 0.0055 H 1 <0> 0.1441 19 O2 -0.2898 7.9796 0.0490 O.co2 1 <0> -0.7221 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 11 1 19 11 12 2 20 11 19 1 @MOLECULE ZINC00120249 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1058 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0999 3 C3 0.0056 -0.6838 -1.2102 C.ar 1 <0> 0.1159 4 C4 0.0253 -2.0897 -1.1984 C.ar 1 <0> -0.1724 5 C5 0.0403 -2.7378 0.0451 C.ar 1 <0> -0.0911 6 C6 0.0354 -1.9781 1.1959 C.ar 1 <0> 0.1071 7 N1 0.0218 -0.6600 1.1427 N.ar 1 <0> -0.4468 8 C7 0.0612 -4.2426 0.1226 C.3 1 <0> 0.1156 9 O1 0.0736 -4.6489 1.4926 O.3 1 <0> -0.5668 10 C8 0.0294 -2.8581 -2.4534 C.2 1 <0> 0.3775 11 O2 0.0157 -2.2792 -3.5187 O.2 1 <0> -0.4282 12 O3 -0.0100 -0.0034 -2.3832 O.3 1 <0> -0.4704 13 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0807 14 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0839 15 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0825 16 H4 0.0469 -2.4705 2.1571 H 1 <0> 0.1751 17 H5 -0.8259 -4.6440 -0.3674 H 1 <0> 0.0711 18 H6 0.9539 -4.6198 -0.3764 H 1 <0> 0.0711 19 H7 0.0873 -5.6076 1.6184 H 1 <0> 0.3921 20 H8 0.0445 -3.9377 -2.4256 H 1 <0> 0.1111 21 H9 0.8687 0.2065 -2.7279 H 1 <0> 0.3979 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 10 11 2 20 10 20 1 21 12 21 1 @MOLECULE ZINC00404348 23 25 0 0 0 SMALL USER_CHARGES dibenzothiophene 5,5-dioxide @ATOM 1 C1 -1.2157 1.7587 0.0173 C.ar 1 <0> -0.0728 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1190 3 C3 1.1739 1.7925 0.0005 C.ar 1 <0> 0.0060 4 C4 1.1414 3.1617 0.0082 C.ar 1 <0> -0.6203 5 C5 -0.0536 3.8791 0.0235 C.ar 1 <0> -0.0214 6 C6 -1.2482 3.1330 0.0313 C.ar 1 <0> -0.0958 7 C7 0.0792 5.3610 0.0302 C.ar 1 <0> -0.0214 8 C8 -0.9638 6.3075 0.0453 C.ar 1 <0> -0.0958 9 C9 -0.6874 7.6541 0.0508 C.ar 1 <0> -0.0728 10 C10 0.6179 8.1123 0.0408 C.ar 1 <0> -0.1190 11 C11 1.6580 7.1963 0.0254 C.ar 1 <0> 0.0060 12 C12 1.3827 5.8547 0.0204 C.ar 1 <0> -0.6202 13 S1 2.4071 4.4056 0.0028 S.o2 1 <0> 2.5689 14 O1 3.0882 4.3389 1.2481 O.2 1 <0> -0.9204 15 O2 3.0649 4.3518 -1.2556 O.2 1 <0> -0.9204 16 H1 -2.1425 1.2042 0.0186 H 1 <0> 0.1387 17 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1437 18 H3 2.1206 1.2730 -0.0117 H 1 <0> 0.1422 19 H4 -2.1989 3.6454 0.0429 H 1 <0> 0.1346 20 H5 -1.9904 5.9721 0.0530 H 1 <0> 0.1346 21 H6 -1.5009 8.3645 0.0627 H 1 <0> 0.1387 22 H7 0.8242 9.1724 0.0445 H 1 <0> 0.1437 23 H8 2.6821 7.5393 0.0178 H 1 <0> 0.1422 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 21 1 19 10 11 ar 20 10 22 1 21 11 12 ar 22 11 23 1 23 12 13 1 24 13 14 2 25 13 15 2 @MOLECULE ZINC02040993 18 17 0 0 0 SMALL USER_CHARGES (2S)-2-methylbutan-1-ol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1539 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1193 3 C3 0.0111 1.0724 2.5063 C.3 1 <0> -0.0946 4 H1 1.0569 1.3753 2.4543 H 1 <0> 0.0767 5 C4 -0.0755 -0.4541 2.5634 C.3 1 <0> -0.1460 6 C5 -0.6301 1.6669 3.7618 C.3 1 <0> 0.0779 7 O1 0.1307 1.2878 4.9105 O.3 1 <0> -0.5739 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0582 9 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0548 10 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0556 11 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0627 12 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0635 13 H7 -1.1213 -0.7569 2.6154 H 1 <0> 0.0516 14 H8 0.3814 -0.8776 1.6690 H 1 <0> 0.0567 15 H9 0.4517 -0.8152 3.4465 H 1 <0> 0.0609 16 H10 -0.6484 2.7537 3.6806 H 1 <0> 0.0445 17 H11 -1.6491 1.2929 3.8612 H 1 <0> 0.0450 18 H12 -0.2189 1.6304 5.7444 H 1 <0> 0.3796 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 13 1 12 5 14 1 13 5 15 1 14 6 7 1 15 6 16 1 16 6 17 1 17 7 18 1 @MOLECULE ZINC01701249 20 21 0 0 0 SMALL USER_CHARGES 3-methylquinoline @ATOM 1 C1 -2.3424 -2.9597 0.0067 C.3 1 <0> -0.1121 2 C2 -1.0937 -2.1160 -0.0002 C.ar 1 <0> -0.1406 3 C3 -1.1892 -0.7532 0.0089 C.ar 1 <0> -0.0627 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0989 5 C5 -0.0170 1.4001 0.0097 C.ar 1 <0> -0.0991 6 C6 1.1573 2.0889 0.0022 C.ar 1 <0> -0.1144 7 C7 2.3792 1.4189 -0.0122 C.ar 1 <0> -0.1029 8 C8 2.4347 0.0594 -0.0204 C.ar 1 <0> -0.0919 9 C9 1.2434 -0.6875 -0.0135 C.ar 1 <0> 0.1187 10 N1 1.2668 -2.0238 -0.0217 N.ar 1 <0> -0.4717 11 C10 0.1590 -2.7249 -0.0158 C.ar 1 <0> 0.1339 12 H1 -2.6336 -3.1692 1.0359 H 1 <0> 0.0752 13 H2 -3.1465 -2.4226 -0.4963 H 1 <0> 0.0697 14 H3 -2.1501 -3.8974 -0.5146 H 1 <0> 0.0725 15 H4 -2.1522 -0.2644 0.0210 H 1 <0> 0.1387 16 H5 -0.9577 1.9306 0.0171 H 1 <0> 0.1304 17 H6 1.1417 3.1688 0.0078 H 1 <0> 0.1288 18 H7 3.2971 1.9881 -0.0175 H 1 <0> 0.1311 19 H8 3.3901 -0.4441 -0.0318 H 1 <0> 0.1358 20 H9 0.2192 -3.8032 -0.0229 H 1 <0> 0.1596 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 11 ar 6 2 3 ar 7 3 4 ar 8 3 15 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 17 1 15 7 8 ar 16 7 18 1 17 8 9 ar 18 8 19 1 19 9 10 ar 20 10 11 ar 21 11 20 1 @MOLECULE ZINC13339035 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3851 1.3710 -0.7894 C.3 1 <0> -0.1527 2 C2 0.3547 -0.1586 -0.8078 C.3 1 <0> -0.1270 3 C3 -1.0697 -0.6437 -0.5306 C.3 1 <0> -0.1192 4 C4 -1.1001 -2.1733 -0.5490 C.3 1 <0> -0.1191 5 C5 -2.5245 -2.6584 -0.2719 C.3 1 <0> -0.1439 6 C6 -2.5549 -4.1880 -0.2902 C.3 1 <0> 0.1359 7 H1 -1.8192 -4.5745 0.4151 H 1 <0> 0.1065 8 C7 -3.9283 -4.6678 0.1031 C.2 1 <0> -0.1967 9 C8 -4.5902 -5.4773 -0.6861 C.2 1 <0> -0.1236 10 C9 -5.9635 -5.9571 -0.2928 C.3 1 <0> -0.1179 11 H2 -6.2494 -5.5234 0.6655 H 1 <0> 0.1075 12 C10 -5.9778 -7.4934 -0.2003 C.3 1 <0> -0.0645 13 H3 -6.2665 -7.8063 0.8031 H 1 <0> 0.0902 14 C11 -7.0250 -7.9731 -1.2285 C.3 1 <0> 0.1128 15 H4 -7.5879 -8.8197 -0.8354 H 1 <0> 0.0732 16 C12 -7.9488 -6.7435 -1.4128 C.3 1 <0> -0.2190 17 C13 -6.9735 -5.5716 -1.3593 C.2 1 <0> 0.3850 18 O1 -6.9988 -4.5606 -2.0192 O.2 1 <0> -0.4339 19 O2 -6.3943 -8.3207 -2.4628 O.3 1 <0> -0.5415 20 C14 -4.5983 -8.0550 -0.5502 C.3 1 <0> -0.0812 21 C15 -4.5943 -9.5468 -0.3367 C.2 1 <0> -0.1821 22 C16 -4.1942 -10.3446 -1.2956 C.2 1 <0> -0.1224 23 C17 -3.5703 -9.7712 -2.5418 C.3 1 <0> -0.0939 24 C18 -2.2150 -10.4377 -2.7867 C.3 1 <0> -0.0874 25 C19 -1.5816 -9.8555 -4.0519 C.3 1 <0> -0.1816 26 C20 -0.2468 -10.5120 -4.2932 C.2 1 <0> 0.4879 27 O3 0.1603 -11.3663 -3.5244 O.co2 1 <0> -0.7009 28 O4 0.4262 -10.1888 -5.2571 O.co2 1 <0> -0.7105 29 O5 -2.2456 -4.6548 -1.6049 O.3 1 <0> -0.5515 30 H5 1.3998 1.7166 -0.9868 H 1 <0> 0.0525 31 H6 -0.2859 1.7570 -1.5568 H 1 <0> 0.0525 32 H7 0.0631 1.7291 0.1884 H 1 <0> 0.0516 33 H8 0.6767 -0.5167 -1.7856 H 1 <0> 0.0626 34 H9 1.0257 -0.5445 -0.0404 H 1 <0> 0.0607 35 H10 -1.3917 -0.2856 0.4472 H 1 <0> 0.0579 36 H11 -1.7407 -0.2577 -1.2980 H 1 <0> 0.0594 37 H12 -0.7781 -2.5314 -1.5268 H 1 <0> 0.0709 38 H13 -0.4291 -2.5593 0.2184 H 1 <0> 0.0615 39 H14 -2.8465 -2.3003 0.7060 H 1 <0> 0.0690 40 H15 -3.1955 -2.2724 -1.0392 H 1 <0> 0.0655 41 H16 -4.3668 -4.3444 1.0356 H 1 <0> 0.1126 42 H17 -4.1517 -5.8007 -1.6185 H 1 <0> 0.1269 43 H18 -8.4536 -6.7816 -2.3781 H 1 <0> 0.0930 44 H19 -8.6725 -6.6796 -0.6002 H 1 <0> 0.1117 45 H20 -7.0071 -8.6289 -3.1444 H 1 <0> 0.3763 46 H21 -4.3711 -7.8367 -1.5937 H 1 <0> 0.0971 47 H22 -3.8456 -7.5944 0.0896 H 1 <0> 0.0667 48 H23 -4.9214 -9.9581 0.6068 H 1 <0> 0.0969 49 H24 -4.3114 -11.4134 -1.1930 H 1 <0> 0.0998 50 H25 -4.2250 -9.9553 -3.3936 H 1 <0> 0.0627 51 H26 -3.4299 -8.6975 -2.4168 H 1 <0> 0.0699 52 H27 -1.5604 -10.2536 -1.9349 H 1 <0> 0.0562 53 H28 -2.3555 -11.5114 -2.9117 H 1 <0> 0.0550 54 H29 -2.2363 -10.0396 -4.9038 H 1 <0> 0.0532 55 H30 -1.4412 -8.7819 -3.9270 H 1 <0> 0.0551 56 H31 -2.8605 -4.3490 -2.2857 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 20 1 30 14 15 1 31 14 16 1 32 14 19 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 2 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 2 42 21 48 1 43 22 23 1 44 22 49 1 45 23 24 1 46 23 50 1 47 23 51 1 48 24 25 1 49 24 52 1 50 24 53 1 51 25 26 1 52 25 54 1 53 25 55 1 54 26 27 2 55 26 28 1 56 29 56 1 @MOLECULE ZINC00002054 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1299 2 C2 1.1700 2.0882 0.0021 C.ar 1 <0> -0.1045 3 C3 2.3773 1.4175 -0.0134 C.ar 1 <0> -0.1449 4 C4 2.3989 0.0301 -0.0210 C.ar 1 <0> 0.1063 5 C5 1.2072 -0.6797 -0.0130 C.ar 1 <0> -0.1199 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0824 7 C7 1.2269 -2.1866 -0.0218 C.3 1 <0> 0.1229 8 O1 -0.1140 -2.6805 -0.0110 O.3 1 <0> -0.5710 9 O2 3.5855 -0.6321 -0.0368 O.3 1 <0> -0.4975 10 H1 -0.9596 1.9045 0.0259 H 1 <0> 0.1271 11 H2 1.1527 3.1681 0.0080 H 1 <0> 0.1280 12 H3 3.3038 1.9724 -0.0200 H 1 <0> 0.1307 13 H4 -0.9260 -0.5563 0.0079 H 1 <0> 0.1369 14 H5 1.7364 -2.5381 -0.9189 H 1 <0> 0.0643 15 H6 1.7544 -2.5481 0.8609 H 1 <0> 0.0582 16 H7 -0.1777 -3.6454 -0.0158 H 1 <0> 0.3857 17 H8 3.9380 -0.8285 0.8420 H 1 <0> 0.3902 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC00039465 14 14 0 0 0 SMALL USER_CHARGES 5-methylhexahydropyrimidine-2,4,6-trione @ATOM 1 C1 1.3638 2.9712 -1.2315 C.3 1 <0> -0.0308 2 C2 1.3193 2.0651 0.0006 C.2 1 <0> -0.5943 3 C3 -0.0162 1.3457 0.0094 C.2 1 <0> 0.5194 4 O1 -1.0612 1.9602 0.0178 O.3 1 <0> -0.6404 5 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.7666 6 C4 1.1465 -0.6969 -0.0126 C.2 1 <0> 0.6618 7 O2 1.0707 -1.9094 -0.0180 O.3 1 <0> -0.6753 8 N2 2.3684 -0.1520 -0.0214 N.am 1 <0> -0.7210 9 C5 2.5548 1.1850 -0.0155 C.2 1 <0> 0.5171 10 O3 3.6683 1.6645 -0.0228 O.2 1 <0> -0.6356 11 H1 0.4758 3.6203 -1.2416 H 1 <0> 0.0250 12 H2 1.3763 2.3528 -2.1411 H 1 <0> -0.0350 13 H3 2.2713 3.5919 -1.1976 H 1 <0> 0.0147 14 H4 3.2586 -0.7980 -0.0338 H 1 <0> 0.3608 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 5 1 9 5 6 2 10 6 7 1 11 6 8 1 12 8 9 am 13 8 14 1 14 9 10 2 @MOLECULE ZINC01531142 32 32 0 0 0 SMALL USER_CHARGES 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetic acid @ATOM 1 C1 2.2887 1.7515 4.9098 C.3 1 <0> -0.1481 2 C2 0.8982 1.1541 4.6851 C.3 1 <0> -0.0928 3 C3 0.2848 1.7601 3.4492 C.2 1 <0> -0.1643 4 C4 -0.1416 0.9858 2.4824 C.2 1 <0> -0.1523 5 C5 -0.7550 1.5919 1.2465 C.3 1 <0> -0.0751 6 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1389 7 H1 -0.0039 0.0858 0.0101 H 1 <0> 0.0863 8 C7 -0.6966 1.6099 -1.2674 C.3 1 <0> -0.0644 9 H2 -1.5602 2.2214 -1.0059 H 1 <0> 0.0863 10 C8 0.3603 2.4671 -1.9968 C.3 1 <0> -0.1029 11 C9 1.3420 2.8765 -0.8707 C.3 1 <0> -0.1794 12 C10 1.4071 1.6245 -0.0027 C.2 1 <0> 0.3797 13 O1 2.3745 1.1633 0.5540 O.2 1 <0> -0.4461 14 C11 -1.1278 0.4392 -2.1529 C.3 1 <0> -0.1544 15 C12 -1.9025 0.9622 -3.3350 C.2 1 <0> 0.4606 16 O2 -2.0905 2.1495 -3.4566 O.co2 1 <0> -0.6374 17 H3 2.2041 2.8306 5.0379 H 1 <0> 0.0526 18 H4 2.7324 1.3131 5.8037 H 1 <0> 0.0524 19 H5 2.9202 1.5363 4.0478 H 1 <0> 0.0576 20 H6 0.2667 1.3692 5.5470 H 1 <0> 0.0665 21 H7 0.9828 0.0749 4.5569 H 1 <0> 0.0637 22 H8 0.1967 2.8329 3.3605 H 1 <0> 0.1057 23 H9 -0.0535 -0.0870 2.5710 H 1 <0> 0.1087 24 H10 -0.6779 2.6779 1.2978 H 1 <0> 0.0706 25 H11 -1.8046 1.3047 1.1836 H 1 <0> 0.0869 26 H12 -0.1018 3.3485 -2.4414 H 1 <0> 0.0881 27 H13 0.8733 1.8777 -2.7568 H 1 <0> 0.0658 28 H14 0.9815 3.6748 -0.3882 H 1 <0> 0.0932 29 H15 2.3236 3.1123 -1.2818 H 1 <0> 0.0794 30 H16 -0.2450 -0.0948 -2.5046 H 1 <0> 0.0637 31 H17 -1.7574 -0.2392 -1.5772 H 1 <0> 0.0655 32 O3 -2.3838 0.1090 -4.2527 O.co2 1 <0> -0.7772 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 22 1 10 4 5 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 2 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC15261171 30 30 0 0 0 SMALL USER_CHARGES (2R)-2-[(4-hydroxybenzoyl)amino]pentanedioic acid @ATOM 1 C1 5.3537 4.3828 0.0157 C.ar 1 <0> -0.0693 2 C2 6.6707 4.7848 0.0016 C.ar 1 <0> -0.1507 3 C3 7.3522 4.8970 -1.2047 C.ar 1 <0> 0.1100 4 C4 6.7099 4.5976 -2.4004 C.ar 1 <0> -0.1555 5 C5 5.3949 4.1890 -2.3943 C.ar 1 <0> -0.0497 6 C6 4.7062 4.0754 -1.1838 C.ar 1 <0> -0.1164 7 C7 3.2966 3.6377 -1.1727 C.2 1 <0> 0.5524 8 O1 2.7333 3.3754 -2.2177 O.2 1 <0> -0.5495 9 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.6820 10 C8 1.2350 3.0943 0.0069 C.3 1 <0> 0.0991 11 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0872 12 C9 0.5460 3.6251 1.2656 C.3 1 <0> -0.0866 13 C10 0.4949 5.1534 1.2130 C.3 1 <0> -0.1532 14 C11 -0.1837 5.6762 2.4529 C.2 1 <0> 0.4612 15 O2 -0.5853 4.9056 3.2924 O.co2 1 <0> -0.6383 16 C12 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4648 17 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6395 18 O4 8.6482 5.2994 -1.2149 O.3 1 <0> -0.5010 19 H2 4.8235 4.3006 0.9529 H 1 <0> 0.1346 20 H3 7.1735 5.0176 0.9286 H 1 <0> 0.1315 21 H4 7.2428 4.6860 -3.3356 H 1 <0> 0.1296 22 H5 4.8967 3.9562 -3.3238 H 1 <0> 0.1397 23 H6 3.0835 3.7380 0.8296 H 1 <0> 0.3915 24 H7 -0.4682 3.2293 1.3191 H 1 <0> 0.0857 25 H8 1.1058 3.3104 2.1464 H 1 <0> 0.0577 26 H9 1.5090 5.5492 1.1596 H 1 <0> 0.0572 27 H10 -0.0649 5.4681 0.3323 H 1 <0> 0.0611 28 H11 8.7622 6.2569 -1.2878 H 1 <0> 0.3871 29 O5 -0.3421 6.9980 2.6245 O.co2 1 <0> -0.7906 30 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7679 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 23 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 2 27 14 29 1 28 16 17 2 29 16 30 1 30 18 28 1 @MOLECULE ZINC13546152 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8664 2.0390 2.5261 C.3 1 <0> -0.1534 2 C2 -0.9614 0.5220 2.3512 C.3 1 <0> -0.1260 3 C3 0.1909 -0.1508 3.0998 C.3 1 <0> -0.1208 4 C4 0.0960 -1.6678 2.9249 C.3 1 <0> -0.1117 5 C5 1.2483 -2.3406 3.6735 C.3 1 <0> -0.1665 6 C6 1.1548 -3.8348 3.5013 C.2 1 <0> 0.3809 7 O1 0.2547 -4.3145 2.8442 O.2 1 <0> -0.4577 8 C7 2.1490 -4.7066 4.1262 C.2 1 <0> -0.2686 9 C8 2.1443 -6.0161 3.8687 C.2 1 <0> -0.0161 10 C9 1.3855 -6.5475 2.6800 C.3 1 <0> -0.0735 11 H1 1.1035 -5.7337 2.0120 H 1 <0> 0.1267 12 C10 2.2293 -7.6050 1.9238 C.3 1 <0> 0.1081 13 H2 2.8888 -7.1283 1.1986 H 1 <0> 0.0747 14 C11 1.1425 -8.4468 1.2102 C.3 1 <0> -0.2173 15 C12 0.0040 -8.5226 2.2120 C.2 1 <0> 0.3780 16 O2 -0.8509 -9.3741 2.2607 O.2 1 <0> -0.4291 17 C13 0.1372 -7.3293 3.1391 C.3 1 <0> -0.1223 18 H3 -0.7469 -6.6962 3.0650 H 1 <0> 0.1069 19 C14 0.3201 -7.8064 4.5812 C.3 1 <0> -0.0832 20 C15 -0.9507 -8.4605 5.0589 C.2 1 <0> -0.1791 21 C16 -0.9131 -9.6613 5.5811 C.2 1 <0> -0.1282 22 C17 0.4131 -10.3221 5.8562 C.3 1 <0> -0.1032 23 C18 0.4665 -10.7694 7.3184 C.3 1 <0> -0.0856 24 C19 1.8129 -11.4402 7.5977 C.3 1 <0> -0.1823 25 C20 1.8654 -11.8808 9.0379 C.2 1 <0> 0.4880 26 O3 0.9141 -11.6771 9.7728 O.co2 1 <0> -0.6996 27 O4 2.8592 -12.4409 9.4682 O.co2 1 <0> -0.7101 28 O5 2.9789 -8.4063 2.8393 O.3 1 <0> -0.5525 29 H4 0.0832 2.3923 2.1244 H 1 <0> 0.0528 30 H5 -1.6874 2.5183 1.9928 H 1 <0> 0.0526 31 H6 -0.9275 2.2871 3.5857 H 1 <0> 0.0534 32 H7 -1.9111 0.1687 2.7529 H 1 <0> 0.0615 33 H8 -0.9003 0.2739 1.2916 H 1 <0> 0.0607 34 H9 1.1406 0.2025 2.6981 H 1 <0> 0.0611 35 H10 0.1298 0.0973 4.1595 H 1 <0> 0.0620 36 H11 -0.8537 -2.0211 3.3267 H 1 <0> 0.0676 37 H12 0.1571 -1.9159 1.8653 H 1 <0> 0.0662 38 H13 2.1980 -1.9873 3.2718 H 1 <0> 0.0957 39 H14 1.1872 -2.0925 4.7332 H 1 <0> 0.0965 40 H15 2.8871 -4.2907 4.7961 H 1 <0> 0.1342 41 H16 2.6841 -6.6950 4.5122 H 1 <0> 0.1381 42 H17 0.8140 -7.9495 0.2975 H 1 <0> 0.1112 43 H18 1.5197 -9.4447 0.9865 H 1 <0> 0.0969 44 H19 1.1378 -8.5258 4.6251 H 1 <0> 0.0929 45 H20 0.5519 -6.9536 5.2194 H 1 <0> 0.0741 46 H21 -1.8925 -7.9393 4.9708 H 1 <0> 0.1022 47 H22 -1.8324 -10.1778 5.8144 H 1 <0> 0.1056 48 H23 0.5286 -11.1896 5.2064 H 1 <0> 0.0615 49 H24 1.2189 -9.6139 5.6633 H 1 <0> 0.0697 50 H25 0.3510 -9.9019 7.9682 H 1 <0> 0.0582 51 H26 -0.3393 -11.4776 7.5113 H 1 <0> 0.0577 52 H27 1.9283 -12.3077 6.9479 H 1 <0> 0.0541 53 H28 2.6187 -10.7320 7.4048 H 1 <0> 0.0544 54 H29 3.5235 -9.0833 2.4147 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 2 40 20 46 1 41 21 22 1 42 21 47 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 52 1 51 24 53 1 52 25 26 2 53 25 27 1 54 28 54 1 @MOLECULE ZINC00120144 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1317 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0931 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1213 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0938 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.1015 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0852 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.2088 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0855 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5877 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4235 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0608 12 C10 0.2361 -3.5891 -1.4554 C.3 1 <0> -0.0081 13 N2 -0.6775 -4.7395 -1.4520 N.4 1 <0> -0.6388 14 H2 -0.9613 1.8849 0.0259 H 1 <0> 0.1276 15 H3 1.1388 3.1630 0.0081 H 1 <0> 0.1321 16 H4 3.3028 2.0064 -0.0198 H 1 <0> 0.1260 17 H5 -0.9246 -0.5587 0.0082 H 1 <0> 0.1181 18 H6 3.5346 -3.0459 -0.0490 H 1 <0> 0.1733 19 H7 1.1742 -4.1414 0.4036 H 1 <0> 0.0916 20 H8 -0.2127 -3.0396 0.5787 H 1 <0> 0.0920 21 H9 -0.2717 -2.7231 -1.8800 H 1 <0> 0.1335 22 H10 1.1152 -3.8250 -2.0551 H 1 <0> 0.1327 23 H11 -0.9613 -4.9464 -2.3979 H 1 <0> 0.4379 24 H12 -0.2074 -5.5412 -1.0590 H 1 <0> 0.4345 25 H13 -1.4912 -4.5212 -0.8969 H 1 <0> 0.4350 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 18 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 @MOLECULE ZINC15261173 30 30 0 0 0 SMALL USER_CHARGES (2S)-2-[(4-hydroxybenzoyl)amino]pentanedioic acid @ATOM 1 C1 0.0030 -2.8546 -0.0326 C.ar 1 <0> -0.0692 2 C2 0.0287 -4.2314 -0.0430 C.ar 1 <0> -0.1507 3 C3 1.0312 -4.9147 0.6353 C.ar 1 <0> 0.1100 4 C4 2.0152 -4.2119 1.3208 C.ar 1 <0> -0.1555 5 C5 2.0000 -2.8350 1.3308 C.ar 1 <0> -0.0496 6 C6 0.9936 -2.1443 0.6506 C.ar 1 <0> -0.1165 7 C7 0.9736 -0.6685 0.6587 C.2 1 <0> 0.5524 8 O1 1.8335 -0.0521 1.2578 O.2 1 <0> -0.5496 9 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6820 10 C8 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0990 11 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0872 12 C9 -0.7578 1.9676 -1.2295 C.3 1 <0> -0.0865 13 C10 0.0259 1.5803 -2.4852 C.3 1 <0> -0.1535 14 C11 -0.7030 2.0796 -3.7061 C.2 1 <0> 0.4613 15 O2 -1.7426 2.6832 -3.5843 O.co2 1 <0> -0.6386 16 C12 -0.7232 1.9468 1.2500 C.2 1 <0> 0.4653 17 O3 -1.1640 1.1512 2.0453 O.co2 1 <0> -0.6400 18 O4 1.0497 -6.2717 0.6278 O.3 1 <0> -0.5010 19 H2 -0.7791 -2.3244 -0.5557 H 1 <0> 0.1346 20 H3 -0.7337 -4.7810 -0.5750 H 1 <0> 0.1315 21 H4 2.7925 -4.7465 1.8466 H 1 <0> 0.1296 22 H5 2.7651 -2.2897 1.8634 H 1 <0> 0.1396 23 H6 -0.6840 -0.4958 -0.4759 H 1 <0> 0.3915 24 H7 -1.7507 1.5197 -1.2683 H 1 <0> 0.0576 25 H8 -0.8503 3.0525 -1.1791 H 1 <0> 0.0856 26 H9 1.0188 2.0283 -2.4463 H 1 <0> 0.0611 27 H10 0.1184 0.4954 -2.5355 H 1 <0> 0.0574 28 H11 0.5553 -6.6757 1.3540 H 1 <0> 0.3870 29 O5 -0.1973 1.8537 -4.9287 O.co2 1 <0> -0.7902 30 O6 -0.8617 3.2635 1.4708 O.co2 1 <0> -0.7677 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 23 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 2 27 14 29 1 28 16 17 2 29 16 30 1 30 18 28 1 @MOLECULE ZINC00967372 27 29 0 0 0 SMALL USER_CHARGES 2,3-diphenyloxirane @ATOM 1 C1 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1146 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1190 3 C3 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1014 4 C4 1.1563 3.1654 0.0081 C.ar 1 <0> -0.0872 5 C5 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1021 6 C6 -1.2377 3.1328 0.0290 C.ar 1 <0> -0.1191 7 C7 2.4510 3.9366 0.0003 C.3 1 <0> 0.0443 8 H1 3.2070 3.5988 0.7092 H 1 <0> 0.1361 9 C8 2.9310 4.5106 -1.3342 C.3 1 <0> 0.0442 10 H2 2.3136 4.3331 -2.2149 H 1 <0> 0.1361 11 O1 2.3925 5.3331 -0.2971 O.3 1 <0> -0.3335 12 C9 4.4168 4.5716 -1.5787 C.ar 1 <0> -0.0873 13 C10 5.1656 5.5971 -1.0323 C.ar 1 <0> -0.1021 14 C11 6.5292 5.6503 -1.2526 C.ar 1 <0> -0.1191 15 C12 7.1424 4.6839 -2.0278 C.ar 1 <0> -0.1146 16 C13 6.3927 3.6614 -2.5785 C.ar 1 <0> -0.1190 17 C14 5.0299 3.6052 -2.3539 C.ar 1 <0> -0.1014 18 H3 -2.1469 1.1980 0.0188 H 1 <0> 0.1246 19 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1268 20 H5 2.1175 1.2560 -0.0111 H 1 <0> 0.1267 21 H6 -0.0647 4.9201 0.0280 H 1 <0> 0.1266 22 H7 -2.1802 3.6601 0.0398 H 1 <0> 0.1252 23 H8 4.6858 6.3546 -0.4303 H 1 <0> 0.1266 24 H9 7.1149 6.4494 -0.8226 H 1 <0> 0.1252 25 H10 8.2071 4.7280 -2.2036 H 1 <0> 0.1246 26 H11 6.8717 2.9065 -3.1844 H 1 <0> 0.1268 27 H12 4.4442 2.8065 -2.7844 H 1 <0> 0.1267 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 11 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 12 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 23 1 23 14 15 ar 24 14 24 1 25 15 16 ar 26 15 25 1 27 16 17 ar 28 16 26 1 29 17 27 1 @MOLECULE ZINC03073318 36 38 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.9744 6.9648 -3.8387 C.2 1 <0> 0.2513 2 N1 0.5772 7.6381 -4.8786 N.2 1 <0> -0.4307 3 C2 0.1547 8.8642 -4.4847 C.2 1 <0> -0.1225 4 C3 -0.3656 9.9916 -5.1624 C.2 1 <0> 0.5936 5 O1 -0.5143 9.9795 -6.3724 O.2 1 <0> -0.5138 6 N2 -0.6941 11.0823 -4.4352 N.am 1 <0> -0.6417 7 H1 -1.0637 11.8917 -4.8916 H 1 <0> 0.4264 8 C4 -0.5241 11.0847 -3.0828 C.2 1 <0> 0.5848 9 N3 -0.0414 10.0439 -2.4415 N.2 1 <0> -0.5397 10 C5 0.3055 8.9288 -3.0949 C.2 1 <0> 0.2828 11 N4 0.8196 7.7196 -2.7122 N.pl3 1 <0> -0.4408 12 C6 1.1494 7.3121 -1.3442 C.3 1 <0> 0.3009 13 H2 0.4479 7.7555 -0.6374 H 1 <0> 0.1183 14 C7 2.5979 7.7205 -0.9958 C.3 1 <0> 0.0362 15 H3 3.1947 7.8216 -1.9023 H 1 <0> 0.0856 16 C8 3.1201 6.5512 -0.1314 C.3 1 <0> 0.0480 17 H4 3.3866 6.9025 0.8655 H 1 <0> 0.0904 18 C9 1.9253 5.5746 -0.0597 C.3 1 <0> 0.0880 19 H5 1.3437 5.7498 0.8454 H 1 <0> 0.0988 20 O2 1.1346 5.8724 -1.2310 O.3 1 <0> -0.3300 21 C10 2.4176 4.1267 -0.1033 C.3 1 <0> 0.1468 22 O3 1.3018 3.2407 0.0070 O.3 1 <0> -0.7567 23 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1339 24 O4 2.1794 1.2174 -1.2207 O.2 1 <0> -1.1633 25 O5 4.2410 5.9258 -0.7595 O.3 1 <0> -0.5308 26 O6 2.6088 8.9390 -0.2492 O.3 1 <0> -0.5444 27 N5 -0.8665 12.2063 -2.3702 N.pl3 1 <0> -0.7477 28 H6 1.3650 5.9582 -3.8628 H 1 <0> 0.2324 29 H7 3.1042 3.9512 0.7249 H 1 <0> 0.0551 30 H8 2.9328 3.9463 -1.0468 H 1 <0> 0.0565 31 H9 5.0198 6.4946 -0.8309 H 1 <0> 0.3712 32 H10 3.4937 9.2419 -0.0037 H 1 <0> 0.3810 33 H11 -0.3256 12.9835 -2.6918 H 1 <0> 0.3672 34 H12 -0.7513 12.2231 -1.4072 H 1 <0> 0.3936 35 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1793 36 O8 2.2685 1.1664 1.3013 O.3 1 <0> -1.2015 @BOND 1 1 11 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 26 1 22 16 17 1 23 16 18 1 24 16 25 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 29 1 30 21 30 1 31 22 23 1 32 23 24 2 33 23 35 1 34 23 36 1 35 25 31 1 36 26 32 1 37 27 33 1 38 27 34 1 @MOLECULE ZINC01529501 24 23 0 0 0 SMALL USER_CHARGES 2-acetylamino-4-methylsulfanyl-butanoic acid @ATOM 1 C1 3.7322 1.4544 -0.6953 C.3 1 <0> -0.1652 2 C2 2.3184 0.9327 -0.6846 C.2 1 <0> 0.5100 3 O1 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5545 4 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.7027 5 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1056 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0903 7 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0921 8 C5 -0.0638 0.9713 2.5033 C.3 1 <0> -0.0750 9 S1 -0.9128 1.5563 3.9958 S.3 1 <0> -0.2727 10 C6 -0.0154 0.7554 5.3537 C.3 1 <0> -0.1211 11 C7 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4595 12 O2 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6273 13 H2 3.7874 2.3667 -0.1014 H 1 <0> 0.0703 14 H3 4.3995 0.7040 -0.2713 H 1 <0> 0.0854 15 H4 4.0323 1.6697 -1.7208 H 1 <0> 0.0903 16 H5 1.5832 2.4038 0.4817 H 1 <0> 0.3923 17 H6 -0.6662 2.6662 1.3180 H 1 <0> 0.0714 18 H7 -1.7755 1.2768 1.2315 H 1 <0> 0.0968 19 H8 -0.1264 -0.1157 2.4522 H 1 <0> 0.0803 20 H9 0.9829 1.2737 2.5386 H 1 <0> 0.0781 21 H10 -0.4582 1.0497 6.3052 H 1 <0> 0.0978 22 H11 -0.0791 -0.3271 5.2426 H 1 <0> 0.0737 23 H12 1.0302 1.0623 5.3291 H 1 <0> 0.0727 24 O3 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7638 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 17 1 14 7 18 1 15 8 9 1 16 8 19 1 17 8 20 1 18 9 10 1 19 10 21 1 20 10 22 1 21 10 23 1 22 11 12 2 23 11 24 1 @MOLECULE ZINC01529502 24 23 0 0 0 SMALL USER_CHARGES 2-acetylamino-4-methylsulfanyl-butanoic acid @ATOM 1 C1 -4.4172 0.9750 2.0947 C.3 1 <0> -0.1673 2 C2 -3.0456 1.5949 2.0214 C.2 1 <0> 0.5100 3 O1 -2.8267 2.6503 2.5774 O.2 1 <0> -0.5540 4 N1 -2.0622 0.9766 1.3380 N.am 1 <0> -0.7035 5 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1059 6 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0903 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0920 8 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0749 9 S1 0.0964 1.0076 -2.7240 S.3 1 <0> -0.2727 10 C6 -0.8924 1.6852 -4.0855 C.3 1 <0> -0.1211 11 C7 0.0665 1.1846 2.4845 C.2 1 <0> 0.4595 12 O2 -0.4296 0.4729 3.3255 O.co2 1 <0> -0.6274 13 H2 -4.4740 0.3199 2.9640 H 1 <0> 0.0905 14 H3 -5.1671 1.7611 2.1826 H 1 <0> 0.0851 15 H4 -4.6028 0.3954 1.1903 H 1 <0> 0.0725 16 H5 -2.2373 0.1325 0.8933 H 1 <0> 0.3923 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0714 18 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0968 19 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0781 20 H9 -0.7675 2.6825 -1.2255 H 1 <0> 0.0803 21 H10 -0.9043 2.7732 -4.0195 H 1 <0> 0.0737 22 H11 -0.4551 1.3837 -5.0373 H 1 <0> 0.0978 23 H12 -1.9121 1.3060 -4.0178 H 1 <0> 0.0727 24 O3 1.3260 1.6237 2.6348 O.co2 1 <0> -0.7638 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 11 1 12 7 8 1 13 7 17 1 14 7 18 1 15 8 9 1 16 8 19 1 17 8 20 1 18 9 10 1 19 10 21 1 20 10 22 1 21 10 23 1 22 11 12 2 23 11 24 1 @MOLECULE ZINC00967371 27 29 0 0 0 SMALL USER_CHARGES 2,3-diphenyloxirane @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1146 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1192 3 C3 2.3773 1.4107 -0.0141 C.ar 1 <0> -0.1017 4 C4 2.3960 0.0285 -0.0217 C.ar 1 <0> -0.0874 5 C5 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1014 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1190 7 C7 3.7112 -0.7071 -0.0392 C.3 1 <0> 0.0443 8 H1 3.8046 -1.4910 -0.7909 H 1 <0> 0.1361 9 C8 4.4343 -0.9067 1.2943 C.3 1 <0> 0.0443 10 H2 3.9631 -0.5071 2.1923 H 1 <0> 0.1363 11 O1 4.8880 0.0244 0.3098 O.3 1 <0> -0.3338 12 C9 5.2275 -2.1745 1.4801 C.ar 1 <0> -0.0875 13 C10 6.5292 -2.2489 1.0209 C.ar 1 <0> -0.1013 14 C11 7.2583 -3.4104 1.1952 C.ar 1 <0> -0.1193 15 C12 6.6826 -4.5005 1.8206 C.ar 1 <0> -0.1145 16 C13 5.3791 -4.4278 2.2751 C.ar 1 <0> -0.1191 17 C14 4.6515 -3.2649 2.1047 C.ar 1 <0> -0.1014 18 H3 -0.9592 1.9054 0.0170 H 1 <0> 0.1246 19 H4 1.1563 3.1654 0.0077 H 1 <0> 0.1252 20 H5 3.3051 1.9634 -0.0204 H 1 <0> 0.1264 21 H6 1.2231 -1.7587 -0.0199 H 1 <0> 0.1267 22 H7 -0.9258 -0.5567 0.0079 H 1 <0> 0.1268 23 H8 6.9778 -1.3985 0.5290 H 1 <0> 0.1263 24 H9 8.2768 -3.4670 0.8405 H 1 <0> 0.1252 25 H10 7.2513 -5.4088 1.9545 H 1 <0> 0.1246 26 H11 4.9294 -5.2795 2.7638 H 1 <0> 0.1268 27 H12 3.6331 -3.2081 2.4598 H 1 <0> 0.1267 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 11 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 12 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 23 1 23 14 15 ar 24 14 24 1 25 15 16 ar 26 15 25 1 27 16 17 ar 28 16 26 1 29 17 27 1 @MOLECULE ZINC12021968 37 38 0 0 0 SMALL USER_CHARGES (E)-N-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-prop-2-enamide @ATOM 1 C1 1.2946 -11.1966 -3.8443 C.ar 1 <0> -0.1071 2 C2 1.2745 -10.5022 -5.0414 C.ar 1 <0> -0.1224 3 C3 1.2579 -9.1234 -5.0425 C.ar 1 <0> -0.0936 4 C4 1.2615 -8.4268 -3.8301 C.ar 1 <0> -0.0804 5 C5 1.2873 -9.1355 -2.6249 C.ar 1 <0> -0.1010 6 C6 1.2979 -10.5143 -2.6402 C.ar 1 <0> -0.1228 7 C7 1.2444 -6.9549 -3.8225 C.2 1 <0> -0.0132 8 C8 1.2479 -6.2868 -2.6516 C.2 1 <0> -0.2177 9 C9 1.2309 -4.8226 -2.6441 C.2 1 <0> 0.5472 10 O1 1.2136 -4.2089 -3.6948 O.2 1 <0> -0.5427 11 N1 1.2345 -4.1547 -1.4735 N.am 1 <0> -0.7286 12 C10 1.2174 -2.6898 -1.4659 C.3 1 <0> 0.1236 13 C11 1.2256 -2.1871 -0.0209 C.3 1 <0> -0.0902 14 C12 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.0936 15 C13 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0960 16 C14 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1432 17 C15 1.1759 2.0860 0.0020 C.ar 1 <0> 0.1047 18 C16 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1432 19 C17 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0960 20 O2 1.1601 3.4449 0.0090 O.3 1 <0> -0.4998 21 H1 1.3076 -12.2765 -3.8499 H 1 <0> 0.1252 22 H2 1.2721 -11.0417 -5.9770 H 1 <0> 0.1273 23 H3 1.2418 -8.5830 -5.9774 H 1 <0> 0.1289 24 H4 1.2943 -8.6044 -1.6845 H 1 <0> 0.1272 25 H5 1.3133 -11.0632 -1.7102 H 1 <0> 0.1265 26 H6 1.2290 -6.4102 -4.7550 H 1 <0> 0.1368 27 H7 1.2633 -6.8314 -1.7191 H 1 <0> 0.1300 28 H8 1.2483 -4.6438 -0.6360 H 1 <0> 0.4020 29 H9 0.3183 -2.3343 -1.9692 H 1 <0> 0.0710 30 H10 2.0981 -2.3135 -1.9865 H 1 <0> 0.0710 31 H11 2.1247 -2.5426 0.4824 H 1 <0> 0.0813 32 H12 0.3449 -2.5634 0.4997 H 1 <0> 0.0812 33 H13 -0.9260 -0.5563 0.0083 H 1 <0> 0.1278 34 H14 -0.9589 1.9049 0.0169 H 1 <0> 0.1300 35 H15 3.3144 1.9547 -0.0186 H 1 <0> 0.1300 36 H16 3.3387 -0.5065 -0.0325 H 1 <0> 0.1278 37 H17 1.1638 3.8337 0.8944 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 2 14 7 26 1 15 8 9 1 16 8 27 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 28 1 21 12 13 1 22 12 29 1 23 12 30 1 24 13 14 1 25 13 31 1 26 13 32 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 33 1 31 16 17 ar 32 16 34 1 33 17 18 ar 34 17 20 1 35 18 19 ar 36 18 35 1 37 19 36 1 38 20 37 1 @MOLECULE ZINC01683660 14 13 0 0 0 SMALL USER_CHARGES 2-acetylaminoacetic acid @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1692 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4988 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5680 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7059 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0737 6 C4 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4589 7 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 8 H1 -1.6418 2.1161 1.0490 H 1 <0> 0.0883 9 H2 -1.2146 2.9012 -0.4903 H 1 <0> 0.0778 10 H3 -2.0836 1.3477 -0.4946 H 1 <0> 0.0871 11 H4 1.1304 2.8682 0.0067 H 1 <0> 0.4077 12 H5 2.4967 0.5526 0.8712 H 1 <0> 0.0723 13 H6 2.4797 0.5621 -0.9086 H 1 <0> 0.0726 14 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7576 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 11 1 9 5 6 1 10 5 12 1 11 5 13 1 12 6 7 2 13 6 14 1 @MOLECULE ZINC71789370 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0840 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0516 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1790 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0794 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1796 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0722 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0857 8 H4 1.9737 1.2409 3.3785 H 1 <0> 0.0690 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1337 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0612 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1312 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0659 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7370 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1563 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2003 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1877 17 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.1898 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7294 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.2150 20 O6 4.7174 -0.3440 2.3978 O.2 1 <0> -1.1294 21 O7 4.8249 -0.1544 -0.1158 O.3 1 <0> -1.0881 22 O8 6.1292 1.5297 1.3333 O.3 1 <0> -0.8899 23 O9 1.4272 3.0308 2.5033 O.3 1 <0> -0.5424 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7246 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2109 26 O11 -2.2484 -0.4479 4.1087 O.2 1 <0> -1.1055 27 O12 -0.1283 -0.2522 5.4623 O.3 1 <0> -1.1205 28 O13 -2.0613 1.3935 5.9008 O.3 1 <0> -0.8870 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7347 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2116 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1103 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1065 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8920 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5306 35 H7 6.9471 1.0139 1.3294 H 1 <0> 0.3915 36 H8 2.3051 3.4361 2.4971 H 1 <0> 0.3702 37 H9 -2.4586 0.8573 6.6006 H 1 <0> 0.3929 38 H10 -5.5107 1.6724 1.4519 H 1 <0> 0.3911 39 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 22 35 1 28 23 36 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 28 37 1 34 29 30 1 35 30 31 2 36 30 32 1 37 30 33 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC71789371 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1931 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0598 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1904 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0677 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0902 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1480 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0563 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1403 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0444 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0677 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5629 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7058 13 P1 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1503 14 O3 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1902 15 O4 2.5510 3.7764 -2.9734 O.3 1 <0> -1.2102 16 O5 0.3275 4.9942 -3.3175 O.3 1 <0> -1.1870 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7288 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2210 19 O7 0.7696 5.5117 3.8079 O.2 1 <0> -1.1181 20 O8 2.8706 5.7322 2.4285 O.3 1 <0> -1.1202 21 O9 1.0158 7.5048 2.1941 O.3 1 <0> -0.8873 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5446 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7290 24 P3 -2.6473 0.1414 2.4468 P.3 1 <0> 2.2214 25 O12 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1257 26 O13 -2.6763 0.9287 3.7759 O.3 1 <0> -1.1110 27 O14 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8877 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.6980 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2207 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1313 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1117 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8796 33 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0857 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0765 35 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3692 36 H8 1.3919 8.0951 2.8613 H 1 <0> 0.3905 37 H9 -1.4691 4.5329 2.5227 H 1 <0> 0.3578 38 H10 -4.5514 -0.9014 2.7308 H 1 <0> 0.3900 39 H11 -2.3209 0.9185 -4.1816 H 1 <0> 0.3881 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 21 36 1 29 22 37 1 30 23 24 1 31 24 25 2 32 24 26 1 33 24 27 1 34 27 38 1 35 28 29 1 36 29 30 2 37 29 31 1 38 29 32 1 39 32 39 1 @MOLECULE ZINC71789373 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0916 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0647 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1118 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0745 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0926 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0715 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1761 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0696 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1587 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0846 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1687 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0562 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7196 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1541 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1939 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1967 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1885 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7340 19 P2 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1858 20 O6 4.4138 -0.7400 0.0120 O.2 1 <0> -1.0830 21 O7 4.3205 -0.9395 2.5253 O.3 1 <0> -1.1031 22 O8 3.1905 -2.7434 1.0739 O.3 1 <0> -0.8999 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7248 24 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.2120 25 O10 3.7364 3.1052 4.0706 O.2 1 <0> -1.1135 26 O11 1.6425 2.8948 5.4623 O.3 1 <0> -1.1084 27 O12 3.5834 1.2446 5.8461 O.3 1 <0> -0.8878 28 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5308 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7580 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1850 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.0971 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.0929 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8977 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5170 35 H7 3.9653 -3.3216 1.0567 H 1 <0> 0.3927 36 H8 3.9940 1.7733 6.5439 H 1 <0> 0.3917 37 H9 -1.5747 1.2350 3.7553 H 1 <0> 0.3546 38 H10 -5.5107 1.6724 1.4519 H 1 <0> 0.4005 39 H11 -1.6221 1.2617 -1.2086 H 1 <0> 0.3494 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 22 35 1 28 23 24 1 29 24 25 2 30 24 26 1 31 24 27 1 32 27 36 1 33 28 37 1 34 29 30 1 35 30 31 2 36 30 32 1 37 30 33 1 38 33 38 1 39 34 39 1 @MOLECULE ZINC37629282 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0258 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3073 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1062 4 C3 -2.3710 0.0993 0.0195 C.ar 1 <0> -0.1645 5 C4 -3.6041 -0.5543 0.0278 C.ar 1 <0> -0.0502 6 C5 -3.6513 -1.9491 0.0266 C.ar 1 <0> -0.1077 7 C6 -2.4807 -2.6789 0.0172 C.ar 1 <0> -0.1462 8 C7 -1.2552 -2.0296 0.0031 C.ar 1 <0> 0.1008 9 O2 -0.1043 -2.7532 -0.0118 O.3 1 <0> -0.2829 10 C8 -0.2327 -4.1764 -0.0182 C.3 1 <0> 0.2232 11 H1 -0.9157 -4.4833 0.7739 H 1 <0> 0.0671 12 C9 1.1394 -4.8139 0.2153 C.3 1 <0> 0.0676 13 H2 1.5129 -4.5250 1.1977 H 1 <0> 0.0724 14 C10 1.0038 -6.3381 0.1471 C.3 1 <0> 0.0795 15 H3 0.3481 -6.6820 0.9470 H 1 <0> 0.0797 16 C11 0.4055 -6.7264 -1.2085 C.3 1 <0> 0.0905 17 H4 0.2541 -7.8052 -1.2443 H 1 <0> 0.0750 18 C12 -0.9383 -6.0150 -1.3870 C.3 1 <0> 0.1112 19 H5 -1.6305 -6.3461 -0.6129 H 1 <0> 0.0801 20 O3 -0.7461 -4.6029 -1.2818 O.3 1 <0> -0.3614 21 C13 -1.5143 -6.3506 -2.7641 C.3 1 <0> 0.0896 22 O4 -2.8198 -5.7824 -2.8857 O.3 1 <0> -0.5680 23 O5 1.2973 -6.3344 -2.2540 O.3 1 <0> -0.5280 24 O6 2.2918 -6.9396 0.2930 O.3 1 <0> -0.5462 25 O7 2.0504 -4.3688 -0.7917 O.3 1 <0> -0.5218 26 C14 -4.8571 0.2289 0.0384 C.2 1 <0> -0.1042 27 C15 -6.0279 -0.3934 0.0463 C.2 1 <0> -0.1447 28 C16 -7.3058 0.4053 0.0571 C.3 1 <0> 0.1050 29 O8 -8.2218 -0.1487 -0.8895 O.3 1 <0> -0.5703 30 H6 1.0053 1.8021 0.0021 H 1 <0> 0.1019 31 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0558 32 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0551 33 H9 -2.3305 1.1786 0.0208 H 1 <0> 0.1384 34 H10 -4.6043 -2.4571 0.0334 H 1 <0> 0.1314 35 H11 -2.5187 -3.7583 0.0163 H 1 <0> 0.1365 36 H12 -0.8661 -5.9409 -3.5387 H 1 <0> 0.0697 37 H13 -1.5771 -7.4329 -2.8777 H 1 <0> 0.0641 38 H14 -3.2466 -5.9557 -3.7360 H 1 <0> 0.3843 39 H15 2.1712 -6.7450 -2.2001 H 1 <0> 0.3851 40 H16 2.7315 -6.7300 1.1284 H 1 <0> 0.3870 41 H17 2.1805 -3.4107 -0.8086 H 1 <0> 0.3833 42 H18 -4.8193 1.3083 0.0397 H 1 <0> 0.1203 43 H19 -6.0658 -1.4728 0.0450 H 1 <0> 0.1217 44 H20 -7.7474 0.3709 1.0531 H 1 <0> 0.0589 45 H21 -7.0898 1.4400 -0.2090 H 1 <0> 0.0528 46 H22 -9.0682 0.3165 -0.9364 H 1 <0> 0.3829 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 6 34 1 14 7 8 ar 15 7 35 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 36 1 35 21 37 1 36 22 38 1 37 23 39 1 38 24 40 1 39 25 41 1 40 26 27 2 41 26 42 1 42 27 28 1 43 27 43 1 44 28 29 1 45 28 44 1 46 28 45 1 47 29 46 1 @MOLECULE ZINC35024530 74 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0275 1.3235 -0.1251 C.ar 1 <0> 0.1156 2 C2 1.1220 2.0501 0.1226 C.ar 1 <0> -0.0629 3 C3 2.3325 1.3833 0.2304 C.ar 1 <0> 0.0415 4 C4 2.3417 0.0043 0.0844 C.ar 1 <0> -0.0874 5 C5 1.1524 -0.6547 -0.1619 C.ar 1 <0> 0.1103 6 N1 0.0188 0.0125 -0.2583 N.ar 1 <0> -0.3293 7 C6 -1.2213 -0.7221 -0.5203 C.3 1 <0> 0.0498 8 C7 -1.4431 -0.8262 -2.0305 C.3 1 <0> -0.1421 9 C8 -2.7382 -1.5935 -2.3041 C.3 1 <0> -0.1134 10 C9 -2.9600 -1.6975 -3.8144 C.3 1 <0> -0.1379 11 C10 -4.2552 -2.4648 -4.0880 C.3 1 <0> 0.0249 12 H1 -4.2174 -3.4319 -3.5866 H 1 <0> 0.0705 13 C11 -4.4110 -2.6742 -5.5722 C.2 1 <0> 0.4977 14 O1 -3.6694 -3.4425 -6.1606 O.co2 1 <0> -0.7028 15 O2 -5.2787 -2.0754 -6.1845 O.co2 1 <0> -0.6827 16 N2 -5.3977 -1.6940 -3.5796 N.3 1 <0> -0.8235 17 C12 3.6325 -0.7659 0.1925 C.3 1 <0> -0.0988 18 C13 4.3243 -0.7958 -1.1719 C.3 1 <0> -0.1313 19 C14 5.5693 -1.6817 -1.0931 C.3 1 <0> -0.0467 20 H2 5.2899 -2.6692 -0.7257 H 1 <0> 0.1352 21 C15 6.1817 -1.8105 -2.4640 C.2 1 <0> 0.4869 22 O3 7.0243 -1.0102 -2.8329 O.co2 1 <0> -0.6592 23 O4 5.8346 -2.7150 -3.2042 O.co2 1 <0> -0.6382 24 N3 6.5441 -1.0759 -0.1762 N.4 1 <0> -0.6184 25 C16 3.6083 2.1390 0.4993 C.3 1 <0> -0.1131 26 C17 3.8299 2.2446 2.0095 C.3 1 <0> -0.1115 27 C18 5.1801 2.9107 2.2815 C.3 1 <0> -0.1381 28 C19 5.4017 3.0162 3.7917 C.3 1 <0> 0.0270 29 H3 5.3055 2.0287 4.2429 H 1 <0> 0.0666 30 C20 6.7817 3.5589 4.0602 C.2 1 <0> 0.4987 31 O5 6.9173 4.6830 4.5126 O.co2 1 <0> -0.6775 32 O6 7.7625 2.8739 3.8251 O.co2 1 <0> -0.7093 33 N4 4.3989 3.9194 4.3718 N.3 1 <0> -0.8244 34 C21 1.0601 3.5483 0.2730 C.3 1 <0> -0.0838 35 C22 1.3728 4.2092 -1.0710 C.3 1 <0> -0.0857 36 C23 1.3100 5.7302 -0.9183 C.3 1 <0> 0.0173 37 H4 1.9770 6.0426 -0.1147 H 1 <0> 0.0770 38 C24 1.7371 6.3826 -2.2078 C.2 1 <0> 0.4628 39 O7 0.9172 6.9649 -2.8972 O.co2 1 <0> -0.6969 40 O8 2.9025 6.3282 -2.5617 O.co2 1 <0> -0.6928 41 N5 -0.0656 6.1338 -0.5975 N.3 1 <0> -0.8310 42 H5 -0.9753 1.8350 -0.2059 H 1 <0> 0.2034 43 H6 1.1510 -1.7286 -0.2769 H 1 <0> 0.1997 44 H7 -1.1478 -1.7226 -0.0941 H 1 <0> 0.1250 45 H8 -2.0594 -0.1941 -0.0655 H 1 <0> 0.1261 46 H9 -1.5166 0.1743 -2.4568 H 1 <0> 0.0831 47 H10 -0.6050 -1.3542 -2.4853 H 1 <0> 0.0832 48 H11 -2.6647 -2.5940 -1.8779 H 1 <0> 0.0691 49 H12 -3.5763 -1.0654 -1.8493 H 1 <0> 0.0655 50 H13 -3.0335 -0.6970 -4.2406 H 1 <0> 0.0587 51 H14 -2.1219 -2.2256 -4.2692 H 1 <0> 0.0723 52 H15 -5.3497 -1.5953 -2.5766 H 1 <0> 0.3119 53 H16 -5.4545 -0.7925 -4.0293 H 1 <0> 0.3422 54 H17 4.2844 -0.2822 0.9199 H 1 <0> 0.0936 55 H18 3.4214 -1.7854 0.5152 H 1 <0> 0.1020 56 H19 3.6390 -1.1978 -1.9180 H 1 <0> 0.1121 57 H20 4.6157 0.2160 -1.4537 H 1 <0> 0.0962 58 H21 7.3651 -1.6602 -0.1242 H 1 <0> 0.4333 59 H22 6.8028 -0.1619 -0.5162 H 1 <0> 0.4383 60 H23 4.4464 1.6103 0.0452 H 1 <0> 0.0901 61 H24 3.5351 3.1391 0.0720 H 1 <0> 0.1123 62 H25 3.0337 2.8428 2.4526 H 1 <0> 0.0697 63 H26 3.8219 1.2469 2.4485 H 1 <0> 0.0624 64 H27 5.9762 2.3124 1.8384 H 1 <0> 0.0670 65 H28 5.1881 3.9083 1.8425 H 1 <0> 0.0672 66 H29 4.4676 4.8422 3.9695 H 1 <0> 0.3457 67 H30 3.4683 3.5452 4.2615 H 1 <0> 0.3127 68 H31 0.0613 3.8399 0.5976 H 1 <0> 0.1029 69 H32 1.7914 3.8695 1.0147 H 1 <0> 0.0953 70 H33 2.3716 3.9175 -1.3956 H 1 <0> 0.0714 71 H34 0.6415 3.8880 -1.8127 H 1 <0> 0.0589 72 H35 -0.1210 7.1269 -0.4282 H 1 <0> 0.3370 73 H36 -0.7037 5.8553 -1.3278 H 1 <0> 0.3343 74 H37 6.1341 -0.9897 0.7417 H 1 <0> 0.4144 @BOND 1 1 6 ar 2 1 2 ar 3 1 42 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 43 1 12 6 7 1 13 7 8 1 14 7 44 1 15 7 45 1 16 8 9 1 17 8 46 1 18 8 47 1 19 9 10 1 20 9 48 1 21 9 49 1 22 10 11 1 23 10 50 1 24 10 51 1 25 11 12 1 26 11 13 1 27 11 16 1 28 13 14 2 29 13 15 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 54 1 34 17 55 1 35 18 19 1 36 18 56 1 37 18 57 1 38 19 20 1 39 19 21 1 40 19 24 1 41 21 22 2 42 21 23 1 43 24 58 1 44 24 59 1 45 24 74 1 46 25 26 1 47 25 60 1 48 25 61 1 49 26 27 1 50 26 62 1 51 26 63 1 52 27 28 1 53 27 64 1 54 27 65 1 55 28 29 1 56 28 30 1 57 28 33 1 58 30 31 2 59 30 32 1 60 33 66 1 61 33 67 1 62 34 35 1 63 34 68 1 64 34 69 1 65 35 36 1 66 35 70 1 67 35 71 1 68 36 37 1 69 36 38 1 70 36 41 1 71 38 39 2 72 38 40 1 73 41 72 1 74 41 73 1 @MOLECULE ZINC37629284 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0257 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3086 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1041 4 C3 -2.3710 0.0993 0.0195 C.ar 1 <0> -0.1664 5 C4 -3.6041 -0.5543 0.0278 C.ar 1 <0> -0.0490 6 C5 -3.6513 -1.9491 0.0266 C.ar 1 <0> -0.1078 7 C6 -2.4807 -2.6789 0.0172 C.ar 1 <0> -0.1426 8 C7 -1.2552 -2.0296 0.0031 C.ar 1 <0> 0.0980 9 O2 -0.1043 -2.7532 -0.0118 O.3 1 <0> -0.3194 10 C8 -0.2327 -4.1764 -0.0182 C.3 1 <0> 0.2122 11 H1 -0.8605 -4.4809 -0.8556 H 1 <0> 0.1135 12 C9 1.1521 -4.8134 -0.1601 C.3 1 <0> 0.0687 13 H2 1.6275 -4.4521 -1.0720 H 1 <0> 0.0763 14 C10 2.0086 -4.4294 1.0504 C.3 1 <0> 0.0821 15 H3 2.1509 -3.3489 1.0684 H 1 <0> 0.0869 16 C11 1.2929 -4.8733 2.3298 C.3 1 <0> 0.0936 17 H4 1.8690 -4.5549 3.1987 H 1 <0> 0.0713 18 C12 -0.0974 -4.2340 2.3756 C.3 1 <0> 0.1054 19 H5 0.0024 -3.1492 2.4118 H 1 <0> 0.0843 20 O3 -0.8304 -4.6065 1.2065 O.3 1 <0> -0.3508 21 C13 -0.8416 -4.7199 3.6210 C.3 1 <0> 0.0897 22 O4 -2.0917 -4.0356 3.7260 O.3 1 <0> -0.5657 23 O5 1.1658 -6.2967 2.3366 O.3 1 <0> -0.5328 24 O6 3.2792 -5.0775 0.9619 O.3 1 <0> -0.5529 25 O7 1.0199 -6.2349 -0.2215 O.3 1 <0> -0.5154 26 C14 -4.8571 0.2289 0.0384 C.2 1 <0> -0.1048 27 C15 -6.0279 -0.3934 0.0463 C.2 1 <0> -0.1442 28 C16 -7.3058 0.4053 0.0571 C.3 1 <0> 0.1048 29 O8 -8.2218 -0.1487 -0.8895 O.3 1 <0> -0.5707 30 H6 1.0053 1.8021 0.0021 H 1 <0> 0.1010 31 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0553 32 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0553 33 H9 -2.3305 1.1786 0.0208 H 1 <0> 0.1369 34 H10 -4.6043 -2.4571 0.0334 H 1 <0> 0.1305 35 H11 -2.5187 -3.7583 0.0163 H 1 <0> 0.1428 36 H12 -1.0199 -5.7923 3.5425 H 1 <0> 0.0677 37 H13 -0.2400 -4.5154 4.5066 H 1 <0> 0.0608 38 H14 -2.6184 -4.2943 4.4946 H 1 <0> 0.3816 39 H15 2.0101 -6.7671 2.3046 H 1 <0> 0.3841 40 H16 3.7845 -4.8459 0.1706 H 1 <0> 0.3855 41 H17 0.4847 -6.5485 -0.9633 H 1 <0> 0.3764 42 H18 -4.8193 1.3083 0.0397 H 1 <0> 0.1196 43 H19 -6.0658 -1.4728 0.0450 H 1 <0> 0.1219 44 H20 -7.7474 0.3709 1.0531 H 1 <0> 0.0593 45 H21 -7.0898 1.4400 -0.2090 H 1 <0> 0.0526 46 H22 -9.0682 0.3165 -0.9364 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 6 34 1 14 7 8 ar 15 7 35 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 36 1 35 21 37 1 36 22 38 1 37 23 39 1 38 24 40 1 39 25 41 1 40 26 27 2 41 26 42 1 42 27 28 1 43 27 43 1 44 28 29 1 45 28 44 1 46 28 45 1 47 29 46 1 @MOLECULE ZINC05225107 42 41 0 0 0 SMALL USER_CHARGES 3,7,11-trimethyldodeca-2,6,10-trien-1-ol @ATOM 1 C1 0.9539 -2.5277 5.7564 C.3 1 <0> -0.1210 2 C2 1.8318 -1.5634 5.0010 C.2 1 <0> -0.1341 3 C3 1.3049 -0.7523 4.1175 C.2 1 <0> -0.1670 4 C4 -0.1588 -0.8588 3.7752 C.3 1 <0> -0.0880 5 C5 -0.3225 -0.9446 2.2564 C.3 1 <0> -0.0825 6 C6 -1.7862 -1.0512 1.9141 C.2 1 <0> -0.1255 7 C7 -2.4810 0.0309 1.6646 C.2 1 <0> -0.1645 8 C8 -1.8581 1.3888 1.8629 C.3 1 <0> -0.0914 9 C9 -1.8377 2.1400 0.5302 C.3 1 <0> -0.0794 10 C10 -1.2147 3.4979 0.7284 C.2 1 <0> -0.1112 11 C11 0.0612 3.6743 0.4898 C.2 1 <0> -0.1667 12 C12 0.6574 5.0564 0.5629 C.3 1 <0> 0.1025 13 O1 1.4733 5.2847 -0.5878 O.3 1 <0> -0.5710 14 C13 -2.0596 4.6527 1.2013 C.3 1 <0> -0.1251 15 C14 -2.4507 -2.4027 1.8589 C.3 1 <0> -0.1183 16 C15 3.3157 -1.5323 5.2620 C.3 1 <0> -0.1182 17 H1 0.8079 -3.4290 5.1610 H 1 <0> 0.0657 18 H2 1.4306 -2.7895 6.7010 H 1 <0> 0.0611 19 H3 -0.0117 -2.0621 5.9534 H 1 <0> 0.0658 20 H4 1.9196 -0.0071 3.6344 H 1 <0> 0.1074 21 H5 -0.6841 0.0204 4.1482 H 1 <0> 0.0691 22 H6 -0.5756 -1.7540 4.2367 H 1 <0> 0.0721 23 H7 0.2028 -1.8239 1.8835 H 1 <0> 0.0681 24 H8 0.0943 -0.0494 1.7949 H 1 <0> 0.0736 25 H9 -3.5003 -0.0500 1.3168 H 1 <0> 0.1083 26 H10 -0.8382 1.2707 2.2290 H 1 <0> 0.0761 27 H11 -2.4419 1.9537 2.5896 H 1 <0> 0.0712 28 H12 -2.8575 2.2581 0.1640 H 1 <0> 0.0728 29 H13 -1.2539 1.5751 -0.1965 H 1 <0> 0.0697 30 H14 0.6850 2.8299 0.2362 H 1 <0> 0.1138 31 H15 -0.1427 5.7961 0.5935 H 1 <0> 0.0548 32 H16 1.2663 5.1423 1.4629 H 1 <0> 0.0513 33 H17 1.8902 6.1570 -0.6076 H 1 <0> 0.3807 34 H18 -2.3959 5.2326 0.3419 H 1 <0> 0.0694 35 H19 -2.9249 4.2717 1.7437 H 1 <0> 0.0663 36 H20 -1.4690 5.2891 1.8604 H 1 <0> 0.0645 37 H21 -2.3722 -2.8051 0.8489 H 1 <0> 0.0653 38 H22 -1.9586 -3.0784 2.5585 H 1 <0> 0.0628 39 H23 -3.5018 -2.3021 2.1293 H 1 <0> 0.0618 40 H24 3.7804 -0.7777 4.6274 H 1 <0> 0.0599 41 H25 3.4954 -1.2874 6.3088 H 1 <0> 0.0635 42 H26 3.7444 -2.5092 5.0386 H 1 <0> 0.0658 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 1 30 12 31 1 31 12 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 @MOLECULE ZINC00404336 14 14 0 0 0 SMALL USER_CHARGES 4-chlorobenzene-1,3-diol @ATOM 1 C1 1.8621 1.8221 1.1953 C.ar 1 <0> -0.1422 2 C2 3.1195 2.3961 1.1875 C.ar 1 <0> -0.0789 3 C3 3.7382 2.6935 -0.0123 C.ar 1 <0> -0.0750 4 C4 3.0996 2.4105 -1.2126 C.ar 1 <0> 0.1347 5 C5 1.8413 1.8297 -1.2064 C.ar 1 <0> -0.1630 6 C6 1.2230 1.5325 -0.0014 C.ar 1 <0> 0.1290 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4945 8 O2 3.7083 2.7025 -2.3923 O.3 1 <0> -0.4852 9 Cl1 5.3146 3.4205 -0.0186 Cl 1 <0> -0.0517 10 H1 1.3785 1.5951 2.1339 H 1 <0> 0.1426 11 H2 3.6173 2.6168 2.1202 H 1 <0> 0.1442 12 H3 1.3429 1.6092 -2.1388 H 1 <0> 0.1452 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.3977 14 H5 3.5142 3.5890 -2.7262 H 1 <0> 0.3971 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC00901980 29 30 0 0 0 SMALL USER_CHARGES 2-benzoylamino-4-hydroxy-benzoic acid @ATOM 1 C1 0.0564 1.5030 0.5315 C.ar 1 <0> -0.0980 2 C2 1.1599 2.0776 -0.0741 C.ar 1 <0> -0.1283 3 C3 2.3708 1.4167 -0.0775 C.ar 1 <0> -0.0757 4 C4 2.4812 0.1654 0.5313 C.ar 1 <0> -0.1291 5 C5 1.3639 -0.4087 1.1404 C.ar 1 <0> -0.0613 6 C6 0.1590 0.2631 1.1370 C.ar 1 <0> -0.1348 7 C7 3.7754 -0.5484 0.5314 C.2 1 <0> 0.5529 8 O1 3.8687 -1.6378 1.0626 O.2 1 <0> -0.5344 9 N1 4.8522 0.0085 -0.0575 N.am 1 <0> -0.6378 10 C8 6.0920 -0.6188 0.0236 C.ar 1 <0> 0.1875 11 C9 6.1757 -2.0026 0.0098 C.ar 1 <0> -0.1634 12 C10 7.4144 -2.6208 0.0910 C.ar 1 <0> 0.1129 13 C11 8.5751 -1.8583 0.1859 C.ar 1 <0> -0.1756 14 C12 8.5070 -0.4947 0.2009 C.ar 1 <0> -0.0453 15 C13 7.2670 0.1468 0.1141 C.ar 1 <0> -0.1509 16 C14 7.1928 1.6161 0.1231 C.2 1 <0> 0.4965 17 O2 6.1111 2.1698 0.1496 O.co2 1 <0> -0.6345 18 O3 7.4953 -3.9754 0.0775 O.3 1 <0> -0.4986 19 H1 -0.8904 2.0226 0.5275 H 1 <0> 0.1243 20 H2 1.0729 3.0454 -0.5453 H 1 <0> 0.1290 21 H3 3.2314 1.8663 -0.5505 H 1 <0> 0.1367 22 H4 1.4426 -1.3767 1.6128 H 1 <0> 0.1347 23 H5 -0.7061 -0.1798 1.6079 H 1 <0> 0.1268 24 H6 4.7631 0.8465 -0.5379 H 1 <0> 0.4245 25 H7 5.2778 -2.5981 -0.0644 H 1 <0> 0.1419 26 H8 9.5355 -2.3483 0.2483 H 1 <0> 0.1236 27 H9 9.4123 0.0896 0.2748 H 1 <0> 0.1388 28 H10 7.5828 -4.3554 -0.8074 H 1 <0> 0.3829 29 O4 8.3244 2.3482 0.1020 O.co2 1 <0> -0.7454 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 24 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 11 25 1 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 26 1 25 14 15 ar 26 14 27 1 27 15 16 1 28 16 17 2 29 16 29 1 30 18 28 1 @MOLECULE ZINC00404317 14 14 0 0 0 SMALL USER_CHARGES 4-bromobenzene-1,3-diol @ATOM 1 C1 1.8621 1.8222 1.1954 C.ar 1 <0> -0.1494 2 C2 3.1190 2.3971 1.1875 C.ar 1 <0> -0.0589 3 C3 3.7376 2.6944 -0.0122 C.ar 1 <0> -0.1324 4 C4 3.0994 2.4110 -1.2124 C.ar 1 <0> 0.1530 5 C5 1.8413 1.8297 -1.2064 C.ar 1 <0> -0.1689 6 C6 1.2229 1.5325 -0.0014 C.ar 1 <0> 0.1402 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4947 8 O2 3.7081 2.7030 -2.3920 O.3 1 <0> -0.4844 9 Br1 5.4545 3.4870 -0.0190 Br 1 <0> -0.0320 10 H1 1.3789 1.5945 2.1340 H 1 <0> 0.1423 11 H2 3.6167 2.6181 2.1201 H 1 <0> 0.1434 12 H3 1.3431 1.6088 -2.1388 H 1 <0> 0.1449 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.3988 14 H5 3.5138 3.5894 -2.7261 H 1 <0> 0.3983 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC00119988 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0628 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1339 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0896 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0776 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1181 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0813 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1464 8 H1 -1.1302 -1.7631 0.4371 H 1 <0> 0.0966 9 C8 -1.8224 -0.9103 -1.4233 C.3 1 <0> 0.0774 10 H2 -1.0636 -1.3761 -2.0520 H 1 <0> 0.0797 11 C9 -3.0759 -1.7881 -1.3913 C.3 1 <0> -0.1047 12 C10 -4.0042 -1.3085 -0.3042 C.ar 1 <0> -0.1922 13 C11 -5.3364 -1.7051 -0.3406 C.ar 1 <0> 0.1583 14 C12 -6.2168 -1.2864 0.6434 C.ar 1 <0> -0.2033 15 C13 -5.7673 -0.4690 1.6698 C.ar 1 <0> 0.1577 16 C14 -4.4409 -0.0726 1.7062 C.ar 1 <0> -0.1847 17 C15 -3.5564 -0.4901 0.7171 C.ar 1 <0> 0.1751 18 O1 -2.2659 -0.0703 0.7846 O.3 1 <0> -0.2923 19 O2 -6.6274 -0.0572 2.6380 O.3 1 <0> -0.4921 20 O3 -5.7767 -2.5064 -1.3460 O.3 1 <0> -0.4921 21 O4 -2.1505 0.3807 -1.9409 O.3 1 <0> -0.5467 22 O5 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4863 23 O6 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4879 24 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1388 25 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1366 26 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1349 27 H6 -3.5841 -1.7300 -2.3539 H 1 <0> 0.0950 28 H7 -2.7902 -2.8214 -1.1946 H 1 <0> 0.0859 29 H8 -7.2509 -1.5961 0.6116 H 1 <0> 0.1380 30 H9 -4.0917 0.5638 2.5059 H 1 <0> 0.1406 31 H10 -6.6766 -0.6517 3.3991 H 1 <0> 0.3961 32 H11 -5.7049 -3.4517 -1.1556 H 1 <0> 0.3938 33 H12 -2.4917 0.3667 -2.8456 H 1 <0> 0.3831 34 H13 3.9367 -0.8389 0.8430 H 1 <0> 0.3881 35 H14 3.8938 2.3101 0.8602 H 1 <0> 0.3893 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE ZINC00119985 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0867 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1323 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0885 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0807 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.0990 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0707 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1435 8 H1 -1.1201 -1.7884 -0.3479 H 1 <0> 0.0926 9 C8 -1.8590 -0.8183 1.4356 C.3 1 <0> 0.0823 10 H2 -2.1191 0.1894 1.7595 H 1 <0> 0.0731 11 C9 -3.1120 -1.6975 1.4281 C.3 1 <0> -0.1021 12 C10 -4.0118 -1.2895 0.2891 C.ar 1 <0> -0.1942 13 C11 -5.3448 -1.6839 0.3168 C.ar 1 <0> 0.1598 14 C12 -6.1992 -1.3308 -0.7146 C.ar 1 <0> -0.1989 15 C13 -5.7231 -0.5806 -1.7796 C.ar 1 <0> 0.1590 16 C14 -4.3960 -0.1855 -1.8071 C.ar 1 <0> -0.1806 17 C15 -3.5373 -0.5380 -0.7709 C.ar 1 <0> 0.1614 18 O1 -2.2452 -0.1223 -0.8323 O.3 1 <0> -0.2944 19 O2 -6.5574 -0.2342 -2.7948 O.3 1 <0> -0.4914 20 O3 -5.8113 -2.4194 1.3600 O.3 1 <0> -0.4904 21 O4 -0.8856 -1.3731 2.3226 O.3 1 <0> -0.5492 22 O5 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4860 23 O6 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4876 24 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1324 25 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1364 26 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1358 27 H6 -2.8221 -2.7410 1.3054 H 1 <0> 0.0925 28 H7 -3.6445 -1.5781 2.3716 H 1 <0> 0.0873 29 H8 -7.2339 -1.6393 -0.6898 H 1 <0> 0.1400 30 H9 -4.0260 0.3985 -2.6368 H 1 <0> 0.1432 31 H10 -7.0114 0.6089 -2.6604 H 1 <0> 0.3973 32 H11 -6.1571 -1.8895 2.0913 H 1 <0> 0.3941 33 H12 -1.1790 -1.4304 3.2423 H 1 <0> 0.3861 34 H13 3.9367 -0.8389 0.8430 H 1 <0> 0.3885 35 H14 3.8938 2.3101 0.8602 H 1 <0> 0.3890 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE ZINC08036003 55 54 0 0 0 SMALL USER_CHARGES (3-carboxy-2-decanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 8.3594 11.3752 2.5439 C.3 1 <0> -0.1543 2 C2 8.4016 9.8722 2.2610 C.3 1 <0> -0.1263 3 C3 7.0241 9.4034 1.7880 C.3 1 <0> -0.1211 4 C4 7.0663 7.9004 1.5050 C.3 1 <0> -0.1217 5 C5 5.6888 7.4316 1.0321 C.3 1 <0> -0.1203 6 C6 5.7310 5.9286 0.7491 C.3 1 <0> -0.1205 7 C7 4.3536 5.4598 0.2761 C.3 1 <0> -0.1197 8 C8 4.3957 3.9568 -0.0068 C.3 1 <0> -0.1101 9 C9 3.0183 3.4880 -0.4798 C.3 1 <0> -0.1149 10 C10 3.0598 2.0076 -0.7585 C.2 1 <0> 0.4537 11 O1 4.0859 1.3907 -0.5956 O.2 1 <0> -0.5031 12 O2 1.9569 1.3743 -1.1878 O.3 1 <0> -0.3286 13 C11 2.0378 -0.0687 -1.3277 C.3 1 <0> 0.0948 14 H1 2.6751 -0.4748 -0.5423 H 1 <0> 0.0899 15 C12 2.6294 -0.4161 -2.6953 C.3 1 <0> -0.1864 16 C13 1.7775 0.1908 -3.7801 C.2 1 <0> 0.4594 17 O3 0.8609 0.9227 -3.4900 O.co2 1 <0> -0.6298 18 C14 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0088 19 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2705 20 C15 -0.0057 0.9461 0.4404 C.3 1 <0> -0.0435 21 C16 1.0884 -1.0810 1.1099 C.3 1 <0> -0.0538 22 C17 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0417 23 H2 7.6205 11.5784 3.3191 H 1 <0> 0.0530 24 H3 9.3408 11.7091 2.8809 H 1 <0> 0.0535 25 H4 8.0869 11.9088 1.6334 H 1 <0> 0.0537 26 H5 8.6741 9.3385 3.1715 H 1 <0> 0.0599 27 H6 9.1405 9.6690 1.4858 H 1 <0> 0.0607 28 H7 6.7516 9.9370 0.8775 H 1 <0> 0.0611 29 H8 6.2853 9.6066 2.5632 H 1 <0> 0.0602 30 H9 7.3388 7.3667 2.4156 H 1 <0> 0.0602 31 H10 7.8052 7.6972 0.7299 H 1 <0> 0.0615 32 H11 5.4163 7.9652 0.1215 H 1 <0> 0.0621 33 H12 4.9500 7.6348 1.8072 H 1 <0> 0.0604 34 H13 6.0036 5.3950 1.6596 H 1 <0> 0.0615 35 H14 6.4699 5.7254 -0.0261 H 1 <0> 0.0637 36 H15 4.0810 5.9934 -0.6344 H 1 <0> 0.0668 37 H16 3.6147 5.6630 1.0513 H 1 <0> 0.0633 38 H17 4.6683 3.4232 0.9037 H 1 <0> 0.0701 39 H18 5.1346 3.7536 -0.7820 H 1 <0> 0.0744 40 H19 2.7457 4.0216 -1.3904 H 1 <0> 0.1124 41 H20 2.2794 3.6912 0.2954 H 1 <0> 0.1022 42 H21 3.6424 -0.0196 -2.7642 H 1 <0> 0.0916 43 H22 2.6542 -1.4992 -2.8159 H 1 <0> 0.0896 44 H23 0.6784 -1.7360 -1.4423 H 1 <0> 0.1376 45 H24 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1685 46 H25 0.9815 1.4005 0.5242 H 1 <0> 0.1196 47 H26 -0.5570 1.4218 -0.3708 H 1 <0> 0.1303 48 H27 -0.5483 1.0806 1.3762 H 1 <0> 0.1111 49 H28 0.7184 -0.9450 2.1261 H 1 <0> 0.1201 50 H29 1.1950 -2.1455 0.9014 H 1 <0> 0.1212 51 H30 2.0572 -0.5919 1.0075 H 1 <0> 0.1170 52 H31 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1232 53 H32 -1.0611 -2.2122 0.0889 H 1 <0> 0.1181 54 H33 -1.5377 -1.0117 1.3137 H 1 <0> 0.1178 55 O4 2.0369 -0.0817 -5.0686 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 2 30 10 12 1 31 12 13 1 32 13 14 1 33 13 15 1 34 13 18 1 35 15 16 1 36 15 42 1 37 15 43 1 38 16 17 2 39 16 55 1 40 18 19 1 41 18 44 1 42 18 45 1 43 19 20 1 44 19 21 1 45 19 22 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 54 22 54 1 @MOLECULE ZINC00119983 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0875 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1321 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0878 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0799 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.0978 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0724 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1449 8 H1 -1.1302 -1.7631 0.4371 H 1 <0> 0.0922 9 C8 -1.8224 -0.9103 -1.4233 C.3 1 <0> 0.0817 10 H2 -2.0734 0.0744 -1.8178 H 1 <0> 0.0737 11 C9 -3.0759 -1.7881 -1.3913 C.3 1 <0> -0.1054 12 C10 -4.0042 -1.3085 -0.3042 C.ar 1 <0> -0.1944 13 C11 -5.3364 -1.7051 -0.3406 C.ar 1 <0> 0.1607 14 C12 -6.2168 -1.2864 0.6434 C.ar 1 <0> -0.1995 15 C13 -5.7673 -0.4690 1.6698 C.ar 1 <0> 0.1586 16 C14 -4.4409 -0.0726 1.7062 C.ar 1 <0> -0.1804 17 C15 -3.5564 -0.4901 0.7171 C.ar 1 <0> 0.1616 18 O1 -2.2659 -0.0703 0.7846 O.3 1 <0> -0.2950 19 O2 -6.6274 -0.0572 2.6380 O.3 1 <0> -0.4915 20 O3 -5.7767 -2.5064 -1.3460 O.3 1 <0> -0.4913 21 O4 -0.8272 -1.5201 -2.2478 O.3 1 <0> -0.5487 22 O5 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4855 23 O6 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4877 24 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1338 25 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1365 26 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1360 27 H6 -3.5841 -1.7300 -2.3539 H 1 <0> 0.0942 28 H7 -2.7902 -2.8214 -1.1946 H 1 <0> 0.0882 29 H8 -7.2509 -1.5961 0.6116 H 1 <0> 0.1400 30 H9 -4.0917 0.5638 2.5059 H 1 <0> 0.1428 31 H10 -6.6766 -0.6517 3.3991 H 1 <0> 0.3973 32 H11 -5.7049 -3.4517 -1.1556 H 1 <0> 0.3955 33 H12 -1.0970 -1.6366 -3.1690 H 1 <0> 0.3873 34 H13 3.9367 -0.8389 0.8430 H 1 <0> 0.3877 35 H14 3.8938 2.3101 0.8602 H 1 <0> 0.3889 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE ZINC00119978 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0610 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1355 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0908 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0771 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1167 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0830 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1458 8 H1 -1.1201 -1.7884 -0.3479 H 1 <0> 0.0970 9 C8 -1.8590 -0.8183 1.4356 C.3 1 <0> 0.0774 10 H2 -1.1168 -1.2422 2.1121 H 1 <0> 0.0795 11 C9 -3.1120 -1.6975 1.4281 C.3 1 <0> -0.1008 12 C10 -4.0118 -1.2895 0.2891 C.ar 1 <0> -0.1920 13 C11 -5.3448 -1.6839 0.3168 C.ar 1 <0> 0.1573 14 C12 -6.1992 -1.3308 -0.7146 C.ar 1 <0> -0.2027 15 C13 -5.7231 -0.5806 -1.7796 C.ar 1 <0> 0.1581 16 C14 -4.3960 -0.1855 -1.8071 C.ar 1 <0> -0.1851 17 C15 -3.5373 -0.5380 -0.7709 C.ar 1 <0> 0.1753 18 O1 -2.2452 -0.1223 -0.8323 O.3 1 <0> -0.2920 19 O2 -6.5574 -0.2342 -2.7948 O.3 1 <0> -0.4925 20 O3 -5.8113 -2.4194 1.3600 O.3 1 <0> -0.4918 21 O4 -2.1991 0.5029 1.8606 O.3 1 <0> -0.5471 22 O5 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4856 23 O6 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4877 24 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1392 25 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1364 26 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1353 27 H6 -2.8221 -2.7410 1.3054 H 1 <0> 0.0902 28 H7 -3.6445 -1.5781 2.3716 H 1 <0> 0.0880 29 H8 -7.2339 -1.6393 -0.6898 H 1 <0> 0.1380 30 H9 -4.0260 0.3985 -2.6368 H 1 <0> 0.1409 31 H10 -7.0114 0.6089 -2.6604 H 1 <0> 0.3966 32 H11 -6.1571 -1.8895 2.0913 H 1 <0> 0.3930 33 H12 -2.5632 0.5468 2.7553 H 1 <0> 0.3808 34 H13 3.9367 -0.8389 0.8430 H 1 <0> 0.3875 35 H14 3.8938 2.3101 0.8602 H 1 <0> 0.3892 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE ZINC02545102 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0860 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2547 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1655 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5300 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6960 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5182 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6597 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4318 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5530 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5083 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3050 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1221 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.2019 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0868 15 H3 -4.4905 -4.4788 -0.9021 H 1 <0> 0.0836 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0949 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1072 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3484 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.0699 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.5624 21 O5 -3.2342 -5.9795 -1.6118 O.3 1 <0> -0.5469 22 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0817 23 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0716 24 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0720 25 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1795 26 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0989 27 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1090 28 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0518 29 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0651 30 H13 -4.5675 -5.7406 3.4362 H 1 <0> 0.3825 31 H14 -3.4084 -5.8725 -2.5570 H 1 <0> 0.3885 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 26 1 21 13 27 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC08036005 61 60 0 0 0 SMALL USER_CHARGES (3-carboxy-2-dodecanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 9.6948 13.3469 3.2998 C.3 1 <0> -0.1543 2 C2 9.7369 11.8439 3.0169 C.3 1 <0> -0.1262 3 C3 8.3595 11.3752 2.5439 C.3 1 <0> -0.1212 4 C4 8.4016 9.8721 2.2609 C.3 1 <0> -0.1214 5 C5 7.0242 9.4034 1.7880 C.3 1 <0> -0.1205 6 C6 7.0663 7.9004 1.5050 C.3 1 <0> -0.1211 7 C7 5.6889 7.4316 1.0320 C.3 1 <0> -0.1202 8 C8 5.7310 5.9286 0.7491 C.3 1 <0> -0.1204 9 C9 4.3536 5.4598 0.2761 C.3 1 <0> -0.1197 10 C10 4.3958 3.9568 -0.0069 C.3 1 <0> -0.1100 11 C11 3.0183 3.4880 -0.4798 C.3 1 <0> -0.1149 12 C12 3.0598 2.0076 -0.7585 C.2 1 <0> 0.4537 13 O1 4.0859 1.3907 -0.5956 O.2 1 <0> -0.5031 14 O2 1.9569 1.3742 -1.1878 O.3 1 <0> -0.3286 15 C13 2.0377 -0.0687 -1.3277 C.3 1 <0> 0.0948 16 H1 2.6751 -0.4748 -0.5423 H 1 <0> 0.0898 17 C14 2.6294 -0.4162 -2.6953 C.3 1 <0> -0.1865 18 C15 1.7775 0.1908 -3.7801 C.2 1 <0> 0.4594 19 O3 0.8609 0.9227 -3.4900 O.co2 1 <0> -0.6298 20 C16 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0087 21 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2706 22 C17 -0.0057 0.9461 0.4404 C.3 1 <0> -0.0435 23 C18 1.0884 -1.0810 1.1099 C.3 1 <0> -0.0538 24 C19 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0416 25 H2 8.9559 13.5501 4.0750 H 1 <0> 0.0531 26 H3 10.6761 13.6809 3.6368 H 1 <0> 0.0535 27 H4 9.4222 13.8806 2.3893 H 1 <0> 0.0535 28 H5 10.0095 11.3103 3.9274 H 1 <0> 0.0600 29 H6 10.4758 11.6407 2.2417 H 1 <0> 0.0605 30 H7 8.0869 11.9088 1.6334 H 1 <0> 0.0608 31 H8 7.6206 11.5783 3.3191 H 1 <0> 0.0602 32 H9 8.6742 9.3385 3.1715 H 1 <0> 0.0602 33 H10 9.1405 9.6690 1.4858 H 1 <0> 0.0609 34 H11 6.7516 9.9370 0.8774 H 1 <0> 0.0610 35 H12 6.2853 9.6066 2.5631 H 1 <0> 0.0600 36 H13 7.3389 7.3667 2.4155 H 1 <0> 0.0601 37 H14 7.8052 7.6972 0.7298 H 1 <0> 0.0614 38 H15 5.4163 7.9652 0.1215 H 1 <0> 0.0621 39 H16 4.9500 7.6348 1.8072 H 1 <0> 0.0603 40 H17 6.0036 5.3949 1.6596 H 1 <0> 0.0614 41 H18 6.4699 5.7254 -0.0261 H 1 <0> 0.0637 42 H19 4.0810 5.9934 -0.6344 H 1 <0> 0.0667 43 H20 3.6147 5.6630 1.0513 H 1 <0> 0.0633 44 H21 4.6683 3.4231 0.9037 H 1 <0> 0.0700 45 H22 5.1346 3.7536 -0.7820 H 1 <0> 0.0744 46 H23 2.7457 4.0216 -1.3904 H 1 <0> 0.1124 47 H24 2.2794 3.6912 0.2953 H 1 <0> 0.1022 48 H25 3.6424 -0.0196 -2.7642 H 1 <0> 0.0916 49 H26 2.6542 -1.4992 -2.8159 H 1 <0> 0.0896 50 H27 0.6783 -1.7360 -1.4423 H 1 <0> 0.1375 51 H28 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1685 52 H29 0.9815 1.4005 0.5242 H 1 <0> 0.1196 53 H30 -0.5570 1.4218 -0.3708 H 1 <0> 0.1303 54 H31 -0.5483 1.0806 1.3762 H 1 <0> 0.1111 55 H32 0.7184 -0.9450 2.1261 H 1 <0> 0.1201 56 H33 1.1950 -2.1455 0.9014 H 1 <0> 0.1212 57 H34 2.0572 -0.5919 1.0075 H 1 <0> 0.1170 58 H35 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1231 59 H36 -1.0611 -2.2122 0.0889 H 1 <0> 0.1181 60 H37 -1.5377 -1.0117 1.3137 H 1 <0> 0.1178 61 O4 2.0369 -0.0817 -5.0686 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 42 1 28 9 43 1 29 10 11 1 30 10 44 1 31 10 45 1 32 11 12 1 33 11 46 1 34 11 47 1 35 12 13 2 36 12 14 1 37 14 15 1 38 15 16 1 39 15 17 1 40 15 20 1 41 17 18 1 42 17 48 1 43 17 49 1 44 18 19 2 45 18 61 1 46 20 21 1 47 20 50 1 48 20 51 1 49 21 22 1 50 21 23 1 51 21 24 1 52 22 52 1 53 22 53 1 54 22 54 1 55 23 55 1 56 23 56 1 57 23 57 1 58 24 58 1 59 24 59 1 60 24 60 1 @MOLECULE ZINC52426195 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0881 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0595 3 C3 0.0055 -0.6809 -1.2106 C.ar 1 <0> 0.2557 4 C4 0.0244 -2.0689 -1.2114 C.ar 1 <0> -0.1085 5 C5 0.0392 -2.7321 0.0226 C.ar 1 <0> -0.1147 6 C6 0.0345 -1.9749 1.1961 C.ar 1 <0> 0.0251 7 N1 0.0218 -0.6593 1.1465 N.ar 1 <0> -0.3967 8 C7 0.0591 -4.2063 0.0814 C.2 1 <0> 0.5288 9 O1 0.0626 -4.8595 -0.9524 O.co2 1 <0> -0.6669 10 O2 0.0720 -4.7749 1.1640 O.co2 1 <0> -0.6821 11 O3 -0.0099 0.0074 -2.3825 O.3 1 <0> -0.6636 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0715 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0946 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0573 15 H4 0.0271 -2.6228 -2.1386 H 1 <0> 0.1470 16 H5 0.0459 -2.4736 2.1540 H 1 <0> 0.1844 17 H6 0.0229 -0.1571 1.9764 H 1 <0> 0.4158 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 11 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC02572325 49 48 0 0 0 SMALL USER_CHARGES (3-carboxy-2-octanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 7.0241 9.4034 1.7880 C.3 1 <0> -0.1544 2 C2 7.0663 7.9004 1.5050 C.3 1 <0> -0.1265 3 C3 5.6888 7.4316 1.0321 C.3 1 <0> -0.1209 4 C4 5.7310 5.9286 0.7491 C.3 1 <0> -0.1210 5 C5 4.3536 5.4598 0.2761 C.3 1 <0> -0.1198 6 C6 4.3957 3.9568 -0.0068 C.3 1 <0> -0.1101 7 C7 3.0183 3.4880 -0.4798 C.3 1 <0> -0.1150 8 C8 3.0598 2.0076 -0.7585 C.2 1 <0> 0.4538 9 O1 4.0859 1.3907 -0.5956 O.2 1 <0> -0.5031 10 O2 1.9569 1.3743 -1.1878 O.3 1 <0> -0.3286 11 C9 2.0378 -0.0687 -1.3277 C.3 1 <0> 0.0948 12 H1 2.6751 -0.4748 -0.5423 H 1 <0> 0.0899 13 C10 2.6294 -0.4161 -2.6953 C.3 1 <0> -0.1865 14 C11 1.7775 0.1908 -3.7801 C.2 1 <0> 0.4594 15 O3 0.8609 0.9227 -3.4900 O.co2 1 <0> -0.6298 16 C12 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0088 17 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2705 18 C13 -0.0057 0.9461 0.4404 C.3 1 <0> -0.0435 19 C14 1.0884 -1.0810 1.1099 C.3 1 <0> -0.0538 20 C15 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0417 21 H2 8.0055 9.7374 2.1250 H 1 <0> 0.0536 22 H3 6.7516 9.9370 0.8775 H 1 <0> 0.0540 23 H4 6.2853 9.6066 2.5632 H 1 <0> 0.0529 24 H5 7.3388 7.3667 2.4156 H 1 <0> 0.0600 25 H6 7.8052 7.6972 0.7299 H 1 <0> 0.0613 26 H7 5.4163 7.9652 0.1215 H 1 <0> 0.0623 27 H8 4.9500 7.6348 1.8072 H 1 <0> 0.0605 28 H9 6.0036 5.3950 1.6596 H 1 <0> 0.0616 29 H10 6.4699 5.7254 -0.0261 H 1 <0> 0.0638 30 H11 4.0810 5.9934 -0.6344 H 1 <0> 0.0668 31 H12 3.6147 5.6630 1.0513 H 1 <0> 0.0633 32 H13 4.6683 3.4232 0.9037 H 1 <0> 0.0701 33 H14 5.1346 3.7536 -0.7820 H 1 <0> 0.0745 34 H15 2.7457 4.0216 -1.3904 H 1 <0> 0.1125 35 H16 2.2794 3.6912 0.2954 H 1 <0> 0.1023 36 H17 3.6424 -0.0196 -2.7642 H 1 <0> 0.0916 37 H18 2.6542 -1.4992 -2.8159 H 1 <0> 0.0897 38 H19 0.6784 -1.7360 -1.4423 H 1 <0> 0.1376 39 H20 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1685 40 H21 0.9815 1.4005 0.5242 H 1 <0> 0.1196 41 H22 -0.5570 1.4218 -0.3708 H 1 <0> 0.1303 42 H23 -0.5483 1.0806 1.3762 H 1 <0> 0.1111 43 H24 0.7184 -0.9450 2.1261 H 1 <0> 0.1201 44 H25 1.1950 -2.1455 0.9014 H 1 <0> 0.1212 45 H26 2.0572 -0.5919 1.0075 H 1 <0> 0.1170 46 H27 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1232 47 H28 -1.0611 -2.2122 0.0889 H 1 <0> 0.1181 48 H29 -1.5377 -1.0117 1.3137 H 1 <0> 0.1178 49 O4 2.0369 -0.0817 -5.0686 O.co2 1 <0> -0.7490 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 2 24 8 10 1 25 10 11 1 26 11 12 1 27 11 13 1 28 11 16 1 29 13 14 1 30 13 36 1 31 13 37 1 32 14 15 2 33 14 49 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 18 1 38 17 19 1 39 17 20 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE ZINC13527001 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4007 0.0097 C.2 1 <0> -0.0743 2 C2 -1.2158 2.0511 0.0190 C.2 1 <0> -0.2449 3 C3 -2.4054 1.3039 0.0205 C.2 1 <0> 0.4784 4 N1 -2.3581 -0.0417 0.0135 N.am 1 <0> -0.5728 5 C4 -1.1657 -0.6958 0.0042 C.2 1 <0> -0.1459 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1799 7 O1 1.1889 -0.6699 -0.0128 O.3 1 <0> -0.7530 8 O2 -3.4842 1.8757 0.0288 O.2 1 <0> -0.6294 9 H1 0.9073 1.9594 0.0039 H 1 <0> 0.1130 10 H2 -1.2502 3.1306 0.0254 H 1 <0> 0.1266 11 H3 -1.1479 -1.7756 -0.0013 H 1 <0> 0.1303 12 H4 -3.1840 -0.5504 0.0152 H 1 <0> 0.3922 @BOND 1 1 6 1 2 1 9 1 3 1 2 2 4 2 10 1 5 2 3 1 6 3 4 am 7 3 8 2 8 4 12 1 9 4 5 1 10 5 11 1 11 5 6 2 12 6 7 1 @MOLECULE ZINC00013564 17 17 0 0 0 SMALL USER_CHARGES [(S)-methylsulfinyl]benzene @ATOM 1 C1 -3.1015 0.6149 1.7803 C.3 1 <0> -0.4978 2 S1 -2.7328 0.8490 0.0197 S.o 1 <0> 1.3306 3 O1 -2.3894 -0.4009 -0.5626 O.2 1 <0> -0.8550 4 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.4630 5 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0568 6 C4 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1357 7 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.0847 8 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1375 9 C7 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.0440 10 H1 -3.2018 1.5871 2.2629 H 1 <0> 0.1113 11 H2 -4.0332 0.0591 1.8856 H 1 <0> 0.1076 12 H3 -2.2910 0.0578 2.2503 H 1 <0> 0.0802 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1254 14 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1251 15 H6 2.0841 3.7181 0.0014 H 1 <0> 0.1265 16 H7 -0.0647 4.9201 0.0276 H 1 <0> 0.1299 17 H8 -2.1802 3.6600 0.0410 H 1 <0> 0.1380 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 13 1 11 6 7 ar 12 6 14 1 13 7 8 ar 14 7 15 1 15 8 9 ar 16 8 16 1 17 9 17 1 @MOLECULE ZINC04532030 66 69 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -6.3038 2.2652 -0.4816 C.3 1 <0> -0.1450 2 C2 -4.8342 1.9434 -0.2027 C.3 1 <0> -0.0874 3 H1 -4.3389 1.6704 -1.1345 H 1 <0> 0.0654 4 C3 -4.1484 3.1717 0.3987 C.3 1 <0> -0.0988 5 C4 -4.6314 4.4306 -0.3243 C.3 1 <0> -0.1615 6 C5 -3.9558 5.6405 0.2680 C.2 1 <0> 0.4567 7 O1 -3.1688 5.5093 1.1753 O.co2 1 <0> -0.6415 8 C6 -4.7463 0.7815 0.7784 C.3 1 <0> -0.0747 9 H2 -5.3627 -0.0524 0.4497 H 1 <0> 0.0621 10 C7 -5.1852 1.2468 2.1920 C.3 1 <0> -0.1216 11 C8 -3.8849 1.4385 3.0167 C.3 1 <0> -0.1132 12 C9 -2.7714 1.3783 1.9598 C.3 1 <0> -0.1111 13 H3 -2.7506 2.3580 1.4399 H 1 <0> 0.1159 14 C10 -3.2978 0.3023 0.9908 C.3 1 <0> -0.0435 15 C11 -2.4407 0.1911 -0.2399 C.3 1 <0> -0.1033 16 C12 -0.9592 0.4359 0.0869 C.3 1 <0> -0.1069 17 C13 -0.6479 0.1233 1.5420 C.3 1 <0> -0.0652 18 H4 -0.9417 -0.9005 1.7712 H 1 <0> 0.0746 19 C14 -1.3875 1.0954 2.4612 C.3 1 <0> -0.0686 20 H5 -0.8326 2.0558 2.4155 H 1 <0> 0.0611 21 C15 -1.3240 0.6236 3.9074 C.3 1 <0> -0.1078 22 C16 0.1188 0.2129 4.2453 C.3 1 <0> -0.1086 23 C17 1.0549 0.8368 3.2220 C.3 1 <0> -0.0763 24 H6 0.8044 1.9068 3.1485 H 1 <0> 0.0720 25 C18 0.8468 0.2114 1.8430 C.3 1 <0> -0.0495 26 C19 1.6137 1.0470 0.8238 C.3 1 <0> -0.1058 27 C20 3.1100 0.9675 1.1537 C.3 1 <0> -0.1493 28 C21 3.3721 1.4821 2.5674 C.3 1 <0> 0.1064 29 H7 3.1394 2.5496 2.6034 H 1 <0> 0.0514 30 C22 2.5240 0.7510 3.6113 C.3 1 <0> -0.1019 31 O2 4.7570 1.3049 2.8798 O.3 1 <0> -0.5737 32 C23 1.3859 -1.2235 1.8291 C.3 1 <0> -0.1451 33 C24 -3.4074 -1.0699 1.6785 C.3 1 <0> -0.1440 34 H8 -6.3689 2.9972 -1.2866 H 1 <0> 0.0574 35 H9 -6.8257 1.3546 -0.7755 H 1 <0> 0.0428 36 H10 -6.7635 2.6732 0.4185 H 1 <0> 0.0536 37 H11 -4.3954 3.2437 1.4579 H 1 <0> 0.0732 38 H12 -3.0686 3.0780 0.2830 H 1 <0> 0.0681 39 H13 -4.3843 4.3587 -1.3835 H 1 <0> 0.0570 40 H14 -5.7112 4.5244 -0.2086 H 1 <0> 0.0642 41 H15 -5.7236 2.1916 2.1185 H 1 <0> 0.0691 42 H16 -5.8182 0.4908 2.6545 H 1 <0> 0.0522 43 H17 -3.7736 0.6520 3.7590 H 1 <0> 0.0605 44 H18 -3.8869 2.4164 3.5059 H 1 <0> 0.0609 45 H19 -2.5433 -0.8224 -0.6628 H 1 <0> 0.0493 46 H20 -2.7422 0.8927 -1.0214 H 1 <0> 0.0666 47 H21 -0.7161 1.4820 -0.1230 H 1 <0> 0.0620 48 H22 -0.3451 -0.1943 -0.5635 H 1 <0> 0.0546 49 H23 -1.9807 -0.2312 4.0534 H 1 <0> 0.0606 50 H24 -1.6272 1.4344 4.5700 H 1 <0> 0.0612 51 H25 0.2032 -0.8703 4.2414 H 1 <0> 0.0609 52 H26 0.3699 0.5888 5.2419 H 1 <0> 0.0572 53 H27 1.4415 0.6588 -0.1812 H 1 <0> 0.0693 54 H28 1.2817 2.0850 0.8738 H 1 <0> 0.0679 55 H29 3.4914 -0.0391 1.0393 H 1 <0> 0.0729 56 H30 3.6520 1.6129 0.4473 H 1 <0> 0.0546 57 H31 2.8506 -0.2771 3.7191 H 1 <0> 0.0710 58 H32 2.6566 1.2519 4.5816 H 1 <0> 0.0606 59 H33 5.3577 1.7747 2.2852 H 1 <0> 0.3751 60 H34 1.2138 -1.6668 0.8482 H 1 <0> 0.0508 61 H35 2.4552 -1.2120 2.0401 H 1 <0> 0.0572 62 H36 0.8719 -1.8121 2.5890 H 1 <0> 0.0529 63 H37 -4.0341 -0.9826 2.5660 H 1 <0> 0.0543 64 H38 -3.8521 -1.7874 0.9889 H 1 <0> 0.0442 65 H39 -2.4136 -1.4118 1.9676 H 1 <0> 0.0581 66 O3 -4.2285 6.8639 -0.2124 O.co2 1 <0> -0.7822 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 45 1 32 15 46 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 17 25 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 1 45 22 51 1 46 22 52 1 47 23 24 1 48 23 30 1 49 23 25 1 50 25 26 1 51 25 32 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 30 1 60 28 31 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @MOLECULE ZINC04532031 66 69 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 -4.2620 3.2121 0.5250 C.3 1 <0> -0.1584 2 C2 -4.8713 1.9368 -0.0608 C.3 1 <0> -0.0828 3 H1 -4.5652 1.8329 -1.1018 H 1 <0> 0.0660 4 C3 -6.3971 2.0184 0.0164 C.3 1 <0> -0.0910 5 C4 -6.8950 3.1383 -0.8994 C.3 1 <0> -0.1574 6 C5 -8.3979 3.2187 -0.8233 C.2 1 <0> 0.4567 7 O1 -9.0082 2.4582 -0.1098 O.co2 1 <0> -0.6427 8 C6 -4.3864 0.7311 0.7337 C.3 1 <0> -0.0759 9 H2 -4.8793 -0.1795 0.4002 H 1 <0> 0.0669 10 C7 -4.6424 0.9559 2.2474 C.3 1 <0> -0.1237 11 C8 -3.2756 1.3397 2.8740 C.3 1 <0> -0.1134 12 C9 -2.3819 1.6187 1.6556 C.3 1 <0> -0.1102 13 H3 -2.6450 2.6258 1.2710 H 1 <0> 0.1056 14 C10 -2.8586 0.5521 0.6506 C.3 1 <0> -0.0425 15 C11 -2.2336 0.7383 -0.7038 C.3 1 <0> -0.1062 16 C12 -0.7942 1.2643 -0.5873 C.3 1 <0> -0.1042 17 C13 -0.1700 0.8872 0.7467 C.3 1 <0> -0.0685 18 H4 -0.2186 -0.1929 0.8842 H 1 <0> 0.0770 19 C14 -0.9019 1.5873 1.8911 C.3 1 <0> -0.0656 20 H5 -0.5572 2.6427 1.8876 H 1 <0> 0.0554 21 C15 -0.4891 0.9980 3.2329 C.3 1 <0> -0.1090 22 C16 1.0418 0.8641 3.2807 C.3 1 <0> -0.1108 23 C17 1.6456 1.7659 2.2157 C.3 1 <0> -0.0726 24 H6 1.1932 2.7639 2.3267 H 1 <0> 0.0682 25 C18 1.3105 1.2511 0.8159 C.3 1 <0> -0.0500 26 C19 1.7145 2.3196 -0.1935 C.3 1 <0> -0.1033 27 C20 3.2349 2.5142 -0.1165 C.3 1 <0> -0.1508 28 C21 3.6483 2.9297 1.2934 C.3 1 <0> 0.1079 29 H7 3.2347 3.9186 1.5067 H 1 <0> 0.0491 30 C22 3.1514 1.9424 2.3531 C.3 1 <0> -0.1039 31 O2 5.0762 3.0072 1.3580 O.3 1 <0> -0.5730 32 C23 2.0935 -0.0354 0.5294 C.3 1 <0> -0.1472 33 C24 -2.5773 -0.8707 1.1654 C.3 1 <0> -0.1460 34 H8 -3.2426 3.3298 0.1577 H 1 <0> 0.0558 35 H9 -4.8590 4.0723 0.2221 H 1 <0> 0.0560 36 H10 -4.2505 3.1428 1.6128 H 1 <0> 0.0643 37 H11 -6.8284 1.0695 -0.3026 H 1 <0> 0.0567 38 H12 -6.6983 2.2275 1.0429 H 1 <0> 0.0601 39 H13 -6.4638 4.0872 -0.5804 H 1 <0> 0.0638 40 H14 -6.5938 2.9292 -1.9259 H 1 <0> 0.0591 41 H15 -5.0221 0.0415 2.7011 H 1 <0> 0.0563 42 H16 -5.3578 1.7665 2.3846 H 1 <0> 0.0715 43 H17 -2.8819 0.5277 3.4802 H 1 <0> 0.0633 44 H18 -3.3780 2.2436 3.4809 H 1 <0> 0.0551 45 H19 -2.2106 -0.2316 -1.2288 H 1 <0> 0.0526 46 H20 -2.8034 1.4256 -1.3337 H 1 <0> 0.0681 47 H21 -0.8021 2.3532 -0.6941 H 1 <0> 0.0581 48 H22 -0.1976 0.8448 -1.4037 H 1 <0> 0.0560 49 H23 -0.9358 0.0145 3.3643 H 1 <0> 0.0633 50 H24 -0.8140 1.6569 4.0383 H 1 <0> 0.0600 51 H25 1.3244 -0.1728 3.1188 H 1 <0> 0.0627 52 H26 1.3944 1.1816 4.2668 H 1 <0> 0.0578 53 H27 1.4405 2.0011 -1.2010 H 1 <0> 0.0701 54 H28 1.2111 3.2590 0.0397 H 1 <0> 0.0644 55 H29 3.7682 1.6229 -0.4215 H 1 <0> 0.0746 56 H30 3.5127 3.3230 -0.8074 H 1 <0> 0.0548 57 H31 3.6747 0.9965 2.2712 H 1 <0> 0.0726 58 H32 3.3638 2.3612 3.3473 H 1 <0> 0.0608 59 H33 5.4636 3.6453 0.7434 H 1 <0> 0.3756 60 H34 1.8313 -0.4074 -0.4610 H 1 <0> 0.0523 61 H35 3.1626 0.1738 0.5677 H 1 <0> 0.0578 62 H36 1.8434 -0.7872 1.2779 H 1 <0> 0.0540 63 H37 -3.0873 -1.0202 2.1171 H 1 <0> 0.0551 64 H38 -2.9415 -1.5981 0.4399 H 1 <0> 0.0476 65 H39 -1.5041 -1.0015 1.3037 H 1 <0> 0.0573 66 O3 -9.0586 4.1351 -1.5482 O.co2 1 <0> -0.7810 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 45 1 32 15 46 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 17 25 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 1 45 22 51 1 46 22 52 1 47 23 24 1 48 23 30 1 49 23 25 1 50 25 26 1 51 25 32 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 30 1 60 28 31 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @MOLECULE ZINC00156556 17 17 0 0 0 SMALL USER_CHARGES 4-amino-3-hydroxy-benzoic acid @ATOM 1 C1 1.2394 -2.0585 -0.0208 C.ar 1 <0> -0.0346 2 C2 1.2160 -0.6815 -0.0132 C.ar 1 <0> -0.2058 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1892 4 C4 -1.1985 -0.7176 0.0154 C.ar 1 <0> -0.0008 5 C5 -1.1809 -2.0970 0.0021 C.ar 1 <0> -0.0603 6 C6 0.0412 -2.7781 -0.0133 C.ar 1 <0> -0.1559 7 C7 0.0650 -4.2517 -0.0219 C.2 1 <0> 0.4935 8 O1 -0.9774 -4.8763 -0.0153 O.co2 1 <0> -0.6368 9 O2 -2.3848 -0.0525 0.0364 O.3 1 <0> -0.4949 10 N1 -0.0168 1.3884 0.0097 N.pl3 1 <0> -0.8762 11 H1 2.1837 -2.5824 -0.0323 H 1 <0> 0.1329 12 H2 2.1426 -0.1267 -0.0187 H 1 <0> 0.1184 13 H3 -2.1086 -2.6501 0.0083 H 1 <0> 0.1318 14 H4 -2.7407 0.1447 -0.8408 H 1 <0> 0.3699 15 H5 0.8165 1.8847 0.0044 H 1 <0> 0.3935 16 H6 -0.8633 1.8619 0.0163 H 1 <0> 0.3961 17 O3 1.2428 -4.9065 -0.0371 O.co2 1 <0> -0.7599 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 17 1 15 9 14 1 16 10 15 1 17 10 16 1 @MOLECULE ZINC04532032 66 69 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 3.3498 -0.6386 4.9447 C.3 1 <0> -0.1478 2 C2 2.3580 0.2233 4.1610 C.3 1 <0> -0.0900 3 H1 1.4095 0.2638 4.6966 H 1 <0> 0.0729 4 C3 2.9198 1.6385 4.0110 C.3 1 <0> -0.1015 5 C4 3.0271 2.2935 5.3895 C.3 1 <0> -0.1575 6 C5 3.5804 3.6874 5.2417 C.2 1 <0> 0.4573 7 O1 3.8602 4.1133 4.1462 O.co2 1 <0> -0.6421 8 C6 2.1363 -0.3851 2.7792 C.3 1 <0> -0.0779 9 H2 3.0414 -0.3653 2.1853 H 1 <0> 0.0690 10 C7 1.5808 -1.8268 2.9008 C.3 1 <0> -0.1191 11 C8 0.3963 -1.9278 1.8987 C.3 1 <0> -0.1139 12 C9 0.5900 -0.6877 1.0153 C.3 1 <0> -0.0743 13 H3 1.4653 -0.8916 0.3555 H 1 <0> 0.0599 14 C10 1.0086 0.3778 2.0461 C.3 1 <0> -0.0446 15 C11 1.4482 1.6520 1.3765 C.3 1 <0> -0.1108 16 C12 0.5704 1.9772 0.1622 C.3 1 <0> -0.1058 17 C13 -0.7654 1.2484 0.2100 C.3 1 <0> -0.0698 18 H4 -1.2973 1.5095 1.1233 H 1 <0> 0.0802 19 C14 -0.5520 -0.2624 0.1461 C.3 1 <0> -0.0625 20 H5 -0.2838 -0.5102 -0.8981 H 1 <0> 0.0578 21 C15 -1.8510 -1.0003 0.4599 C.3 1 <0> -0.1098 22 C16 -3.0093 -0.3454 -0.3084 C.3 1 <0> -0.1108 23 C17 -2.4267 0.4581 -1.4599 C.3 1 <0> -0.0737 24 H6 -1.6974 -0.1865 -1.9784 H 1 <0> 0.0665 25 C18 -1.6755 1.6833 -0.9392 C.3 1 <0> -0.0493 26 C19 -0.9073 2.3112 -2.0957 C.3 1 <0> -0.1029 27 C20 -1.8859 2.7190 -3.2014 C.3 1 <0> -0.1510 28 C21 -2.7277 1.5368 -3.6699 C.3 1 <0> 0.1079 29 H7 -2.0792 0.7998 -4.1473 H 1 <0> 0.0491 30 C22 -3.4592 0.8753 -2.4962 C.3 1 <0> -0.1036 31 O2 -3.6908 1.9930 -4.6239 O.3 1 <0> -0.5722 32 C23 -2.6602 2.7089 -0.3724 C.3 1 <0> -0.1470 33 C24 -0.0806 0.6492 3.0869 C.3 1 <0> -0.1474 34 H8 3.5082 -0.2040 5.9317 H 1 <0> 0.0557 35 H9 2.9496 -1.6468 5.0516 H 1 <0> 0.0462 36 H10 4.2983 -0.6791 4.4091 H 1 <0> 0.0487 37 H11 3.9080 1.5906 3.5536 H 1 <0> 0.0546 38 H12 2.2553 2.2281 3.3793 H 1 <0> 0.0746 39 H13 2.0389 2.3415 5.8469 H 1 <0> 0.0578 40 H14 3.6916 1.7039 6.0212 H 1 <0> 0.0609 41 H15 2.3533 -2.5481 2.6379 H 1 <0> 0.0560 42 H16 1.2272 -2.0071 3.9150 H 1 <0> 0.0631 43 H17 -0.5571 -1.9122 2.4169 H 1 <0> 0.0682 44 H18 0.4871 -2.8380 1.3007 H 1 <0> 0.0540 45 H19 1.3981 2.4832 2.0932 H 1 <0> 0.0758 46 H20 2.4941 1.5580 1.0529 H 1 <0> 0.0608 47 H21 1.1048 1.6954 -0.7514 H 1 <0> 0.0548 48 H22 0.3929 3.0580 0.1299 H 1 <0> 0.0590 49 H23 -1.7604 -2.0414 0.1525 H 1 <0> 0.0586 50 H24 -2.0564 -0.9488 1.5270 H 1 <0> 0.0648 51 H25 -3.6610 -1.1294 -0.7054 H 1 <0> 0.0576 52 H26 -3.5826 0.2898 0.3611 H 1 <0> 0.0648 53 H27 -0.1863 1.5914 -2.4916 H 1 <0> 0.0621 54 H28 -0.3689 3.1953 -1.7436 H 1 <0> 0.0718 55 H29 -1.3071 3.0928 -4.0576 H 1 <0> 0.0556 56 H30 -2.5334 3.5258 -2.8654 H 1 <0> 0.0725 57 H31 -3.9752 -0.0211 -2.8637 H 1 <0> 0.0613 58 H32 -4.1988 1.5488 -2.0798 H 1 <0> 0.0734 59 H33 -3.3038 2.4243 -5.3980 H 1 <0> 0.3752 60 H34 -2.1088 3.5615 0.0241 H 1 <0> 0.0557 61 H35 -3.3299 3.0456 -1.1638 H 1 <0> 0.0560 62 H36 -3.2432 2.2501 0.4261 H 1 <0> 0.0550 63 H37 -0.3385 -0.2806 3.5939 H 1 <0> 0.0533 64 H38 0.2860 1.3714 3.8165 H 1 <0> 0.0642 65 H39 -0.9647 1.0502 2.5914 H 1 <0> 0.0544 66 O3 3.7624 4.4559 6.3271 O.co2 1 <0> -0.7819 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 45 1 32 15 46 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 17 25 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 1 45 22 51 1 46 22 52 1 47 23 24 1 48 23 30 1 49 23 25 1 50 25 26 1 51 25 32 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 30 1 60 28 31 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @MOLECULE ZINC52426196 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0116 1.5007 -0.1447 C.3 1 <0> -0.0742 2 C2 0.0052 -0.0044 -0.0716 C.ar 1 <0> -0.0992 3 C3 0.0192 -0.7483 -1.2510 C.ar 1 <0> 0.2810 4 C4 0.0347 -2.1461 -1.1704 C.ar 1 <0> -0.1400 5 C5 0.0353 -2.7356 0.1144 C.ar 1 <0> -0.0800 6 C6 0.0206 -1.9072 1.2330 C.ar 1 <0> -0.0146 7 N1 0.0117 -0.5950 1.1038 N.ar 1 <0> -0.3942 8 C7 0.0508 -4.2045 0.2673 C.2 1 <0> 0.5684 9 O1 -0.9972 -4.8335 0.2358 O.co2 1 <0> -0.6838 10 O2 1.1116 -4.7916 0.4254 O.co2 1 <0> -0.6902 11 C8 0.0494 -2.9787 -2.3901 C.2 1 <0> 0.5193 12 O3 -0.0509 -2.4539 -3.4899 O.co2 1 <0> -0.6738 13 O4 0.1619 -4.1929 -2.3000 O.co2 1 <0> -0.6596 14 O5 0.0174 -0.1279 -2.4566 O.3 1 <0> -0.6213 15 H1 1.0120 1.8751 -0.1624 H 1 <0> 0.0608 16 H2 -0.5289 1.8147 -1.0513 H 1 <0> 0.0883 17 H3 -0.5299 1.9011 0.7266 H 1 <0> 0.0467 18 H4 0.0206 -2.3451 2.2202 H 1 <0> 0.1641 19 H5 0.0056 -0.0461 1.9034 H 1 <0> 0.4022 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 11 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 18 1 15 7 19 1 16 8 9 2 17 8 10 1 18 11 12 2 19 11 13 1 @MOLECULE ZINC04532033 66 69 0 0 0 SMALL USER_CHARGES 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid @ATOM 1 C1 1.9872 0.1068 -1.1461 C.3 1 <0> -0.1516 2 C2 0.6063 -0.5464 -1.2319 C.3 1 <0> -0.0900 3 H1 0.0995 -0.2075 -2.1354 H 1 <0> 0.0735 4 C3 -0.2206 -0.1541 -0.0058 C.3 1 <0> -0.0930 5 C4 -0.4836 1.3529 -0.0289 C.3 1 <0> -0.1571 6 C5 -1.2980 1.7393 1.1787 C.2 1 <0> 0.4566 7 O1 -1.6336 0.8959 1.9761 O.co2 1 <0> -0.6429 8 C6 0.7632 -2.0644 -1.2754 C.3 1 <0> -0.0750 9 H2 1.3619 -2.4245 -0.4476 H 1 <0> 0.0681 10 C7 -0.6229 -2.7545 -1.3012 C.3 1 <0> -0.1218 11 C8 -0.5590 -3.8311 -2.4192 C.3 1 <0> -0.1151 12 C9 0.9459 -3.9525 -2.6987 C.3 1 <0> -0.0733 13 H3 1.3969 -4.5115 -1.8502 H 1 <0> 0.0622 14 C10 1.4097 -2.4847 -2.6145 C.3 1 <0> -0.0493 15 C11 2.9143 -2.3860 -2.6328 C.3 1 <0> -0.1042 16 C12 3.5271 -3.4654 -3.5363 C.3 1 <0> -0.1055 17 C13 2.5448 -3.9075 -4.6112 C.3 1 <0> -0.0708 18 H4 2.1940 -3.0365 -5.1654 H 1 <0> 0.0787 19 C14 1.3532 -4.6233 -3.9742 C.3 1 <0> -0.0649 20 H5 1.7001 -5.6412 -3.7035 H 1 <0> 0.0569 21 C15 0.2280 -4.7947 -4.9861 C.3 1 <0> -0.1096 22 C16 0.8192 -5.3149 -6.3081 C.3 1 <0> -0.1112 23 C17 2.1852 -5.9169 -6.0181 C.3 1 <0> -0.0748 24 H6 2.0742 -6.5843 -5.1472 H 1 <0> 0.0675 25 C18 3.1921 -4.8284 -5.6432 C.3 1 <0> -0.0485 26 C19 4.4630 -5.4925 -5.1274 C.3 1 <0> -0.1016 27 C20 5.0433 -6.4033 -6.2142 C.3 1 <0> -0.1509 28 C21 4.0243 -7.4402 -6.6755 C.3 1 <0> 0.1073 29 H7 3.7941 -8.1117 -5.8465 H 1 <0> 0.0499 30 C22 2.7305 -6.7703 -7.1535 C.3 1 <0> -0.1042 31 O2 4.5811 -8.2031 -7.7497 O.3 1 <0> -0.5717 32 C23 3.5297 -3.9741 -6.8679 C.3 1 <0> -0.1459 33 C24 0.7873 -1.6074 -3.7017 C.3 1 <0> -0.1450 34 H8 2.5314 -0.0709 -2.0736 H 1 <0> 0.0533 35 H9 1.8726 1.1797 -0.9918 H 1 <0> 0.0560 36 H10 2.5412 -0.3232 -0.3116 H 1 <0> 0.0485 37 H11 0.3274 -0.4135 0.9001 H 1 <0> 0.0554 38 H12 -1.1702 -0.6890 -0.0217 H 1 <0> 0.0604 39 H13 0.4661 1.8877 -0.0130 H 1 <0> 0.0628 40 H14 -1.0315 1.6123 -0.9348 H 1 <0> 0.0587 41 H15 -0.8241 -3.2263 -0.3401 H 1 <0> 0.0606 42 H16 -1.3994 -2.0251 -1.5301 H 1 <0> 0.0677 43 H17 -0.9536 -4.7813 -2.0509 H 1 <0> 0.0553 44 H18 -1.1075 -3.5131 -3.3008 H 1 <0> 0.0676 45 H19 3.3038 -2.5052 -1.6132 H 1 <0> 0.0593 46 H20 3.2166 -1.3953 -2.9939 H 1 <0> 0.0634 47 H21 3.8117 -4.3269 -2.9248 H 1 <0> 0.0563 48 H22 4.4301 -3.0657 -4.0077 H 1 <0> 0.0570 49 H23 -0.4962 -5.5174 -4.6115 H 1 <0> 0.0606 50 H24 -0.2641 -3.8420 -5.1669 H 1 <0> 0.0658 51 H25 0.8938 -4.5001 -7.0222 H 1 <0> 0.0645 52 H26 0.1590 -6.0883 -6.7108 H 1 <0> 0.0589 53 H27 5.1980 -4.7265 -4.8658 H 1 <0> 0.0691 54 H28 4.2344 -6.0830 -4.2369 H 1 <0> 0.0625 55 H29 5.9124 -6.9309 -5.7992 H 1 <0> 0.0558 56 H30 5.3875 -5.8184 -7.0640 H 1 <0> 0.0721 57 H31 1.9981 -7.5516 -7.3931 H 1 <0> 0.0625 58 H32 2.9121 -6.1845 -8.0462 H 1 <0> 0.0731 59 H33 5.4040 -8.6581 -7.5238 H 1 <0> 0.3753 60 H34 4.2182 -3.1802 -6.5784 H 1 <0> 0.0532 61 H35 3.9955 -4.5991 -7.6297 H 1 <0> 0.0564 62 H36 2.6157 -3.5346 -7.2674 H 1 <0> 0.0557 63 H37 1.1111 -0.5755 -3.5655 H 1 <0> 0.0604 64 H38 1.1065 -1.9620 -4.6817 H 1 <0> 0.0531 65 H39 -0.2993 -1.6593 -3.6327 H 1 <0> 0.0572 66 O3 -1.6505 3.0205 1.3686 O.co2 1 <0> -0.7813 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 2 15 6 66 1 16 8 9 1 17 8 14 1 18 8 10 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 19 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 45 1 32 15 46 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 17 25 1 38 17 19 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 1 45 22 51 1 46 22 52 1 47 23 24 1 48 23 30 1 49 23 25 1 50 25 26 1 51 25 32 1 52 26 27 1 53 26 53 1 54 26 54 1 55 27 28 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 30 1 60 28 31 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @MOLECULE ZINC00013563 24 25 0 0 0 SMALL USER_CHARGES benzenesulfinylbenzene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0839 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1381 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.0424 4 C4 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.4675 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.0509 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1368 7 S1 -0.0740 5.6020 0.0309 S.o 1 <0> 1.4091 8 O1 1.2321 5.9615 0.4602 O.2 1 <0> -0.8534 9 C7 -0.0961 6.0364 -1.6766 C.ar 1 <0> -0.4675 10 C8 1.0921 6.2286 -2.3563 C.ar 1 <0> -0.0510 11 C9 1.0748 6.5646 -3.6971 C.ar 1 <0> -0.1368 12 C10 -0.1308 6.7182 -4.3556 C.ar 1 <0> -0.0839 13 C11 -1.3191 6.5316 -3.6745 C.ar 1 <0> -0.1381 14 C12 -1.3018 6.1904 -2.3350 C.ar 1 <0> -0.0424 15 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1257 16 H2 -2.1469 1.1980 0.0188 H 1 <0> 0.1292 17 H3 -2.1802 3.6600 0.0411 H 1 <0> 0.1357 18 H4 2.0841 3.7181 0.0014 H 1 <0> 0.1268 19 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1244 20 H6 2.0340 6.1125 -1.8408 H 1 <0> 0.1269 21 H7 2.0032 6.7107 -4.2292 H 1 <0> 0.1244 22 H8 -0.1444 6.9844 -5.4022 H 1 <0> 0.1257 23 H9 -2.2611 6.6520 -4.1889 H 1 <0> 0.1292 24 H10 -2.2302 6.0446 -1.8028 H 1 <0> 0.1357 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 20 1 19 11 12 ar 20 11 21 1 21 12 13 ar 22 12 22 1 23 13 14 ar 24 13 23 1 25 14 24 1 @MOLECULE ZINC08036012 61 60 0 0 0 SMALL USER_CHARGES 2-aminooctadecane-1,3-diol @ATOM 1 C1 -5.3320 16.2658 -10.3053 C.3 1 <0> -0.1547 2 C2 -4.5920 15.7590 -9.0658 C.3 1 <0> -0.1262 3 C3 -4.6787 14.2325 -9.0087 C.3 1 <0> -0.1213 4 C4 -3.9387 13.7256 -7.7692 C.3 1 <0> -0.1213 5 C5 -4.0254 12.1992 -7.7121 C.3 1 <0> -0.1207 6 C6 -3.2854 11.6923 -6.4726 C.3 1 <0> -0.1209 7 C7 -3.3720 10.1659 -6.4155 C.3 1 <0> -0.1206 8 C8 -2.6320 9.6590 -5.1760 C.3 1 <0> -0.1210 9 C9 -2.7187 8.1325 -5.1189 C.3 1 <0> -0.1205 10 C10 -1.9787 7.6257 -3.8794 C.3 1 <0> -0.1215 11 C11 -2.0653 6.0992 -3.8223 C.3 1 <0> -0.1205 12 C12 -1.3253 5.5924 -2.5828 C.3 1 <0> -0.1220 13 C13 -1.4120 4.0659 -2.5257 C.3 1 <0> -0.1213 14 C14 -0.6720 3.5591 -1.2862 C.3 1 <0> -0.1182 15 C15 -0.7587 2.0326 -1.2291 C.3 1 <0> -0.1667 16 C16 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0970 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1229 18 C17 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0006 19 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1480 20 C18 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0508 21 O1 0.6611 -1.9366 1.2949 O.3 1 <0> -0.5833 22 O2 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5279 23 H3 -4.8752 15.8422 -11.1998 H 1 <0> 0.0534 24 H4 -6.3778 15.9629 -10.2533 H 1 <0> 0.0535 25 H5 -5.2703 17.3533 -10.3460 H 1 <0> 0.0543 26 H6 -5.0489 16.1825 -8.1714 H 1 <0> 0.0604 27 H7 -3.5462 16.0618 -9.1178 H 1 <0> 0.0604 28 H8 -4.2218 13.8089 -9.9031 H 1 <0> 0.0605 29 H9 -5.7245 13.9296 -8.9567 H 1 <0> 0.0606 30 H10 -4.3956 14.1492 -6.8748 H 1 <0> 0.0607 31 H11 -2.8929 14.0285 -7.8212 H 1 <0> 0.0606 32 H12 -3.5685 11.7756 -8.6065 H 1 <0> 0.0604 33 H13 -5.0711 11.8963 -7.6601 H 1 <0> 0.0606 34 H14 -3.7422 12.1159 -5.5782 H 1 <0> 0.0608 35 H15 -2.2396 11.9952 -6.5246 H 1 <0> 0.0606 36 H16 -2.9151 9.7423 -7.3099 H 1 <0> 0.0603 37 H17 -4.4178 9.8630 -6.3635 H 1 <0> 0.0606 38 H18 -3.0889 10.0826 -4.2816 H 1 <0> 0.0610 39 H19 -1.5862 9.9619 -5.2280 H 1 <0> 0.0607 40 H20 -2.2618 7.7090 -6.0133 H 1 <0> 0.0603 41 H21 -3.7645 7.8297 -5.0669 H 1 <0> 0.0608 42 H22 -2.4356 8.0493 -2.9850 H 1 <0> 0.0617 43 H23 -0.9329 7.9286 -3.9314 H 1 <0> 0.0611 44 H24 -1.6085 5.6757 -4.7167 H 1 <0> 0.0603 45 H25 -3.1111 5.7964 -3.7703 H 1 <0> 0.0613 46 H26 -1.7822 6.0159 -1.6884 H 1 <0> 0.0641 47 H27 -0.2796 5.8953 -2.6348 H 1 <0> 0.0625 48 H28 -0.9551 3.6424 -3.4201 H 1 <0> 0.0609 49 H29 -2.4578 3.7631 -2.4737 H 1 <0> 0.0639 50 H30 -1.1289 3.9826 -0.3918 H 1 <0> 0.0790 51 H31 0.3738 3.8619 -1.3382 H 1 <0> 0.0683 52 H32 -0.3018 1.6091 -2.1235 H 1 <0> 0.0676 53 H33 -1.8045 1.7297 -1.1771 H 1 <0> 0.0856 54 H34 1.7879 -0.2080 1.1895 H 1 <0> 0.0744 55 H35 0.2852 -0.0874 2.1360 H 1 <0> 0.1025 56 H36 1.1097 -2.3278 2.0570 H 1 <0> 0.4128 57 H37 0.1845 -0.2106 -2.0382 H 1 <0> 0.4365 58 H38 1.6404 -0.1412 -1.2372 H 1 <0> 0.4356 59 H39 -1.6045 1.6884 1.2594 H 1 <0> 0.3908 60 N1 0.6887 -0.5028 -1.2027 N.4 1 <0> -0.6384 61 H40 0.7210 -1.5286 -1.1724 H 1 <0> 0.4498 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 14 1 39 13 48 1 40 13 49 1 41 14 15 1 42 14 50 1 43 14 51 1 44 15 16 1 45 15 52 1 46 15 53 1 47 16 17 1 48 16 18 1 49 16 22 1 50 18 19 1 51 18 20 1 52 18 60 1 53 20 21 1 54 20 54 1 55 20 55 1 56 21 56 1 57 22 59 1 58 57 60 1 59 58 60 1 60 60 61 1 @MOLECULE ZINC06172562 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8524 5.4230 -1.1241 C.ar 1 <0> -0.2035 2 C2 1.0401 4.0503 -1.1817 C.ar 1 <0> 0.0096 3 C3 1.1384 3.3473 0.0092 C.ar 1 <0> -0.7135 4 C4 1.0575 4.0346 1.2057 C.ar 1 <0> 0.1794 5 N1 0.8832 5.3415 1.2223 N.ar 1 <0> -0.5076 6 C5 0.7801 6.0416 0.1094 C.ar 1 <0> 0.1153 7 S1 1.3708 1.6007 -0.0024 S.o2 1 <0> 2.7017 8 O1 1.9822 1.2642 1.2353 O.2 1 <0> -1.0520 9 O2 1.9585 1.2775 -1.2552 O.2 1 <0> -1.0538 10 H1 0.7680 6.0019 -2.0320 H 1 <0> 0.1333 11 H2 1.1042 3.5404 -2.1315 H 1 <0> 0.1447 12 H3 1.1376 3.4950 2.1377 H 1 <0> 0.1679 13 H4 0.6378 7.1109 0.1627 H 1 <0> 0.1517 14 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -1.0731 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 6 13 1 12 7 8 2 13 7 9 2 14 7 14 1 @MOLECULE ZINC00404287 19 19 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-benzoic acid @ATOM 1 C1 3.5625 -0.9794 -0.0126 C.3 1 <0> -0.0931 2 C2 2.3335 -0.1073 -0.0089 C.ar 1 <0> -0.2046 3 C3 1.0796 -0.6832 -0.0221 C.ar 1 <0> -0.0703 4 C4 -0.0571 0.1096 -0.0194 C.ar 1 <0> -0.2071 5 C5 0.0517 1.4829 -0.0030 C.ar 1 <0> -0.0309 6 C6 1.3143 2.0820 0.0109 C.ar 1 <0> -0.2042 7 C7 2.4642 1.2757 0.0081 C.ar 1 <0> 0.2567 8 N1 3.7247 1.8575 0.0223 N.pl3 1 <0> -0.8617 9 C8 1.4382 3.5496 0.0279 C.2 1 <0> 0.5026 10 O1 2.5331 4.0681 -0.0676 O.co2 1 <0> -0.6397 11 H1 3.8641 -1.1779 -1.0410 H 1 <0> 0.0563 12 H2 4.3712 -0.4699 0.5114 H 1 <0> 0.0532 13 H3 3.3410 -1.9213 0.4893 H 1 <0> 0.0578 14 H4 0.9834 -1.7588 -0.0350 H 1 <0> 0.1093 15 H5 -1.0336 -0.3516 -0.0298 H 1 <0> 0.1098 16 H6 -0.8375 2.0957 -0.0055 H 1 <0> 0.1255 17 H7 4.5150 1.3007 0.1007 H 1 <0> 0.3773 18 H8 3.8150 2.8209 -0.0463 H 1 <0> 0.4174 19 O2 0.3373 4.3174 0.1494 O.co2 1 <0> -0.7541 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 17 1 17 8 18 1 18 9 10 2 19 9 19 1 @MOLECULE ZINC02019245 32 31 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxydecanoic acid @ATOM 1 C1 7.3083 10.9775 -0.8879 C.3 1 <0> -0.1540 2 C2 7.2485 9.4532 -0.7698 C.3 1 <0> -0.1268 3 C3 5.7908 9.0091 -0.6329 C.3 1 <0> -0.1210 4 C4 5.7310 7.4848 -0.5147 C.3 1 <0> -0.1209 5 C5 4.2733 7.0407 -0.3778 C.3 1 <0> -0.1198 6 C6 4.2136 5.5164 -0.2597 C.3 1 <0> -0.1153 7 C7 2.7559 5.0723 -0.1227 C.3 1 <0> -0.1108 8 C8 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1339 9 H1 3.2580 3.0626 -0.8162 H 1 <0> 0.0475 10 C9 1.2350 3.0943 0.0069 C.3 1 <0> -0.1922 11 C10 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4621 12 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6444 13 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7724 14 O3 3.3315 3.1390 1.2082 O.3 1 <0> -0.6105 15 H2 8.3563 11.2968 -0.9863 H 1 <0> 0.0515 16 H3 6.8694 11.4325 0.0123 H 1 <0> 0.0529 17 H4 6.7422 11.2990 -1.7746 H 1 <0> 0.0528 18 H5 7.6874 8.9982 -1.6700 H 1 <0> 0.0602 19 H6 7.8146 9.1316 0.1168 H 1 <0> 0.0604 20 H7 5.3519 9.4642 0.2672 H 1 <0> 0.0600 21 H8 5.2247 9.3306 -1.5196 H 1 <0> 0.0597 22 H9 6.1700 7.0298 -1.4148 H 1 <0> 0.0600 23 H10 6.2971 7.1633 0.3720 H 1 <0> 0.0609 24 H11 3.8344 7.4957 0.5224 H 1 <0> 0.0589 25 H12 3.7072 7.3623 -1.2644 H 1 <0> 0.0578 26 H13 4.6525 5.0614 -1.1599 H 1 <0> 0.0568 27 H14 4.7798 5.1948 0.6269 H 1 <0> 0.0686 28 H15 2.3170 5.5273 0.7775 H 1 <0> 0.0634 29 H16 2.1897 5.3939 -1.0093 H 1 <0> 0.0676 30 H17 0.7397 3.4760 0.9119 H 1 <0> 0.0707 31 H18 0.7225 3.4856 -0.8843 H 1 <0> 0.0685 32 H19 3.3868 2.0714 1.4672 H 1 <0> 0.4138 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 8 1 21 7 28 1 22 7 29 1 23 8 9 1 24 8 10 1 25 8 14 1 26 10 11 1 27 10 30 1 28 10 31 1 29 11 12 2 30 11 13 1 31 14 32 1 @MOLECULE ZINC00402896 21 22 0 0 0 SMALL USER_CHARGES 9-ethylpurin-6-amine @ATOM 1 C1 4.1141 -2.3912 -1.4861 C.3 1 <0> -0.1701 2 C2 4.0820 -1.8748 -0.0463 C.3 1 <0> 0.1066 3 N1 3.6082 -0.4886 -0.0350 N.pl3 1 <0> -0.4733 4 C3 4.3871 0.6301 -0.0364 C.2 1 <0> 0.2640 5 N2 3.6375 1.6938 -0.0236 N.2 1 <0> -0.4695 6 C4 2.3336 1.3265 -0.0131 C.ar 1 <0> -0.1052 7 C5 2.2991 -0.0783 -0.0203 C.ar 1 <0> 0.2930 8 N3 1.1222 -0.6955 -0.0124 N.ar 1 <0> -0.5401 9 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3485 10 N4 -0.0158 1.3162 0.0093 N.ar 1 <0> -0.5502 11 C7 1.1116 2.0200 0.0023 C.ar 1 <0> 0.4559 12 N5 1.0828 3.4036 0.0095 N.pl3 1 <0> -0.7513 13 H1 4.7873 -1.7723 -2.0792 H 1 <0> 0.0627 14 H2 4.4666 -3.4226 -1.4945 H 1 <0> 0.0815 15 H3 3.1110 -2.3466 -1.9105 H 1 <0> 0.0646 16 H4 5.0851 -1.9194 0.3781 H 1 <0> 0.1008 17 H5 3.4088 -2.4938 0.5468 H 1 <0> 0.0969 18 H6 5.4670 0.6332 -0.0473 H 1 <0> 0.2257 19 H7 -0.9375 -0.5367 0.0078 H 1 <0> 0.2093 20 H8 0.5970 3.7311 -0.8009 H 1 <0> 0.3674 21 H9 1.9125 3.9060 0.0043 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 7 1 9 3 4 1 10 4 5 2 11 4 18 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 8 9 ar 17 9 10 ar 18 9 19 1 19 10 11 ar 20 11 12 1 21 12 20 1 22 12 21 1 @MOLECULE ZINC02019244 32 31 0 0 0 SMALL USER_CHARGES (3S)-3-hydroxydecanoic acid @ATOM 1 C1 -11.2277 0.8656 -0.8191 C.3 1 <0> -0.1540 2 C2 -9.8955 0.1221 -0.7038 C.3 1 <0> -0.1268 3 C3 -8.7555 1.1348 -0.5782 C.3 1 <0> -0.1210 4 C4 -7.4233 0.3913 -0.4629 C.3 1 <0> -0.1209 5 C5 -6.2833 1.4040 -0.3374 C.3 1 <0> -0.1198 6 C6 -4.9510 0.6606 -0.2220 C.3 1 <0> -0.1153 7 C7 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.1108 8 C8 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1339 9 H1 -2.3621 0.1927 -0.7893 H 1 <0> 0.0475 10 C9 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1922 11 C10 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4621 12 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6444 13 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7724 14 O3 -2.4550 0.1810 1.2358 O.3 1 <0> -0.6105 15 H2 -12.0473 0.1375 -0.9094 H 1 <0> 0.0515 16 H3 -11.2113 1.5115 -1.7093 H 1 <0> 0.0528 17 H4 -11.3823 1.4823 0.0786 H 1 <0> 0.0529 18 H5 -9.9119 -0.5238 0.1864 H 1 <0> 0.0604 19 H6 -9.7409 -0.4946 -1.6014 H 1 <0> 0.0602 20 H7 -8.7391 1.7807 -1.4685 H 1 <0> 0.0597 21 H8 -8.9101 1.7515 0.3194 H 1 <0> 0.0600 22 H9 -7.4397 -0.2545 0.4274 H 1 <0> 0.0609 23 H10 -7.2687 -0.2255 -1.3605 H 1 <0> 0.0600 24 H11 -6.2669 2.0498 -1.2277 H 1 <0> 0.0578 25 H12 -6.4379 2.0208 0.5602 H 1 <0> 0.0589 26 H13 -4.9674 0.0148 0.6683 H 1 <0> 0.0686 27 H14 -4.7963 0.0438 -1.1196 H 1 <0> 0.0568 28 H15 -3.7946 2.3191 -0.9868 H 1 <0> 0.0677 29 H16 -3.9656 2.2901 0.8011 H 1 <0> 0.0634 30 H17 -1.4006 2.5761 -0.8755 H 1 <0> 0.0686 31 H18 -1.3921 2.5664 0.9207 H 1 <0> 0.0707 32 H19 -1.5716 -0.4217 1.4935 H 1 <0> 0.4138 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 8 1 21 7 28 1 22 7 29 1 23 8 9 1 24 8 10 1 25 8 14 1 26 10 11 1 27 10 30 1 28 10 31 1 29 11 12 2 30 11 13 1 31 14 32 1 @MOLECULE ZINC01532648 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0472 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1071 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1430 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0178 5 H2 -0.2905 1.1864 2.0752 H 1 <0> 0.1457 6 C4 -2.1872 1.1802 1.2189 C.2 1 <0> 0.3176 7 O1 -2.6444 0.0635 1.1644 O.2 1 <0> -0.3230 8 C5 -2.9375 2.4722 1.2545 C.2 1 <0> 0.2710 9 O2 -4.1372 2.6136 1.2339 O.2 1 <0> -0.2925 10 C6 -1.9111 3.5524 1.3203 C.2 1 <0> 0.4472 11 O3 -2.1570 4.7392 1.3620 O.2 1 <0> -0.3781 12 O4 -0.6806 3.0267 1.3261 O.3 1 <0> -0.2971 13 O5 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5415 14 O6 2.1264 1.0612 -1.1162 O.3 1 <0> -0.5617 15 H3 1.4084 2.7021 -0.0864 H 1 <0> 0.0643 16 H4 1.9227 1.3287 0.9223 H 1 <0> 0.0653 17 H5 -0.7557 2.5229 -1.2101 H 1 <0> 0.3798 18 H6 3.0454 1.3541 -1.1860 H 1 <0> 0.3880 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 17 13 17 1 18 14 18 1 @MOLECULE ZINC02556397 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1198 1.5198 0.0759 C.3 1 <0> -0.1374 2 C2 0.0208 -0.0056 0.0110 C.3 1 <0> 0.1544 3 C3 0.8046 -0.6174 1.1739 C.3 1 <0> -0.1518 4 C4 0.2194 -0.1243 2.4988 C.3 1 <0> 0.1438 5 O1 0.9514 -0.6957 3.5849 O.3 1 <0> -0.7663 6 P1 0.6082 -0.3939 5.1287 P.3 1 <0> 2.1433 7 O2 0.6209 1.1534 5.3736 O.2 1 <0> -1.1992 8 O3 -0.8103 -0.9650 5.4696 O.3 1 <0> -1.1958 9 O4 1.6801 -1.0765 6.0450 O.3 1 <0> -1.1800 10 C5 0.6061 -0.4987 -1.3138 C.3 1 <0> -0.2055 11 C6 0.5145 -2.0017 -1.3750 C.2 1 <0> 0.4952 12 O5 -0.0681 -2.6132 -0.4957 O.co2 1 <0> -0.6784 13 O6 1.0229 -2.6061 -2.3038 O.co2 1 <0> -0.7182 14 O7 -1.3501 -0.3983 0.1017 O.3 1 <0> -0.5784 15 H1 1.1683 1.8144 0.1188 H 1 <0> 0.0585 16 H2 -0.3431 1.9520 -0.8113 H 1 <0> 0.0433 17 H3 -0.3955 1.8798 0.9665 H 1 <0> 0.0646 18 H4 0.7341 -1.7041 1.1277 H 1 <0> 0.0985 19 H5 1.8503 -0.3179 1.1048 H 1 <0> 0.0478 20 H6 0.2898 0.9624 2.5450 H 1 <0> 0.0227 21 H7 -0.8264 -0.4238 2.5679 H 1 <0> 0.0337 22 H8 0.0448 -0.0665 -2.1422 H 1 <0> 0.0563 23 H9 1.6505 -0.1951 -1.3851 H 1 <0> 0.0600 24 H10 -1.4884 -1.3547 0.0671 H 1 <0> 0.3889 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 14 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 6 7 2 16 6 8 1 17 6 9 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 2 22 11 13 1 23 14 24 1 @MOLECULE ZINC03860956 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4991 1.8238 0.2607 C.3 1 <0> -0.1567 2 C2 0.3738 0.2990 0.2596 C.3 1 <0> -0.0295 3 C3 -1.1016 -0.0179 0.2749 C.3 1 <0> -0.1105 4 C4 -1.4027 -1.3454 0.9698 C.3 1 <0> -0.1663 5 C5 -0.8004 -1.2817 2.3606 C.2 1 <0> 0.3879 6 O1 -1.4506 -1.5323 3.3538 O.2 1 <0> -0.4574 7 C6 0.6166 -0.8993 2.4351 C.2 1 <0> -0.2409 8 C7 1.1501 -0.1983 1.4391 C.2 1 <0> -0.0211 9 C8 2.6385 0.1051 1.4744 C.3 1 <0> -0.0971 10 C9 3.2443 -0.3825 0.1533 C.3 1 <0> -0.1112 11 C10 2.5080 0.2559 -1.0248 C.3 1 <0> -0.0825 12 H1 2.5598 1.3417 -0.9444 H 1 <0> 0.0886 13 C11 1.0369 -0.1931 -1.0279 C.3 1 <0> -0.0637 14 H2 0.9937 -1.2818 -1.0607 H 1 <0> 0.0739 15 C12 0.2836 0.3597 -2.2337 C.3 1 <0> -0.1264 16 C13 0.9871 0.0044 -3.5534 C.3 1 <0> -0.0931 17 C14 2.3968 0.5577 -3.4739 C.3 1 <0> -0.0436 18 C15 3.1357 -0.1897 -2.3326 C.3 1 <0> -0.0758 19 H3 3.0226 -1.2663 -2.4597 H 1 <0> 0.0841 20 C16 4.5903 0.2397 -2.5542 C.3 1 <0> -0.1128 21 C17 4.7374 0.1852 -4.0993 C.3 1 <0> -0.1461 22 C18 3.2924 0.3155 -4.6844 C.3 1 <0> 0.1035 23 C19 3.2409 1.4981 -5.6170 C.2 1 <0> 0.3341 24 O2 4.0468 2.3905 -5.5056 O.2 1 <0> -0.4154 25 C20 2.1837 1.5671 -6.6887 C.3 1 <0> 0.0270 26 O3 2.3420 2.7742 -7.4371 O.3 1 <0> -0.5564 27 O4 2.8901 -0.8732 -5.3680 O.3 1 <0> -0.5347 28 C21 2.3491 2.0535 -3.1556 C.3 1 <0> -0.1619 29 H4 1.5498 2.1021 0.1783 H 1 <0> 0.0673 30 H5 -0.0529 2.2344 -0.5847 H 1 <0> 0.0675 31 H6 0.0898 2.2213 1.1895 H 1 <0> 0.0571 32 H7 -1.6292 0.7812 0.7956 H 1 <0> 0.0710 33 H8 -1.4631 -0.0667 -0.7523 H 1 <0> 0.0891 34 H9 -2.4808 -1.4899 1.0399 H 1 <0> 0.0917 35 H10 -0.9544 -2.1660 0.4098 H 1 <0> 0.0987 36 H11 1.2191 -1.1946 3.2814 H 1 <0> 0.1354 37 H12 2.7944 1.1789 1.5784 H 1 <0> 0.0828 38 H13 3.1028 -0.4192 2.3096 H 1 <0> 0.0781 39 H14 4.2979 -0.1059 0.1144 H 1 <0> 0.0722 40 H15 3.1537 -1.4670 0.0920 H 1 <0> 0.0666 41 H16 -0.7240 -0.0557 -2.2447 H 1 <0> 0.0707 42 H17 0.2189 1.4443 -2.1460 H 1 <0> 0.0726 43 H18 1.0198 -1.0781 -3.6767 H 1 <0> 0.0772 44 H19 0.4569 0.4584 -4.3905 H 1 <0> 0.0632 45 H20 4.7536 1.2528 -2.1867 H 1 <0> 0.0730 46 H21 5.2760 -0.4602 -2.0766 H 1 <0> 0.0731 47 H22 5.3741 1.0003 -4.4435 H 1 <0> 0.0871 48 H23 5.1597 -0.7732 -4.4014 H 1 <0> 0.0778 49 H24 2.2854 0.7105 -7.3551 H 1 <0> 0.0825 50 H25 1.1965 1.5529 -6.2267 H 1 <0> 0.0826 51 H26 1.6937 2.8855 -8.1458 H 1 <0> 0.3863 52 H27 3.4242 -1.0785 -6.1475 H 1 <0> 0.3798 53 H28 1.8047 2.2096 -2.2242 H 1 <0> 0.0801 54 H29 3.3646 2.4354 -3.0513 H 1 <0> 0.0669 55 H30 1.8438 2.5811 -3.9645 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 22 1 37 17 18 1 38 17 28 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 27 1 49 23 24 2 50 23 25 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC04403195 26 25 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanamide @ATOM 1 C1 1.3341 1.5349 4.9948 C.3 1 <0> 0.0448 2 C2 2.0874 1.1006 3.7360 C.3 1 <0> 0.0824 3 H1 2.1882 0.0153 3.7292 H 1 <0> 0.1054 4 C3 1.3102 1.5483 2.4965 C.3 1 <0> 0.0564 5 H2 1.2094 2.6337 2.5033 H 1 <0> 0.1055 6 C4 2.0636 1.1140 1.2377 C.3 1 <0> 0.0578 7 H3 2.1644 0.0287 1.2309 H 1 <0> 0.1085 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0652 9 H4 1.1856 2.6471 0.0050 H 1 <0> 0.1240 10 C6 2.0284 1.1339 -1.2418 C.2 1 <0> 0.4903 11 O1 1.5352 0.3194 -1.9929 O.2 1 <0> -0.5374 12 N1 3.2401 1.6565 -1.5160 N.am 1 <0> -0.8401 13 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5129 14 O3 3.3610 1.7129 1.2285 O.3 1 <0> -0.5254 15 O4 0.0128 0.9494 2.5057 O.3 1 <0> -0.5303 16 O5 3.3848 1.6995 3.7268 O.3 1 <0> -0.5289 17 O6 1.9977 1.0171 6.1496 O.3 1 <0> -0.5658 18 H5 1.3106 2.6234 5.0468 H 1 <0> 0.0478 19 H6 0.3146 1.1509 4.9588 H 1 <0> 0.0635 20 H7 3.6345 2.3080 -0.9152 H 1 <0> 0.4032 21 H8 3.7177 1.3811 -2.3140 H 1 <0> 0.4024 22 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3818 23 H10 3.3479 2.6798 1.2338 H 1 <0> 0.3734 24 H11 0.0259 -0.0175 2.5003 H 1 <0> 0.3776 25 H12 3.3717 2.6664 3.7321 H 1 <0> 0.3689 26 H13 1.5739 1.2537 6.9860 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 am 19 12 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 24 16 25 1 25 17 26 1 @MOLECULE ZINC04403196 26 25 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanamide @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> 0.0477 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0804 3 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1187 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0541 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1136 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0581 7 H3 2.1405 0.0421 -1.2675 H 1 <0> 0.1156 8 C5 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0653 9 H4 1.1617 2.6605 -2.4934 H 1 <0> 0.1246 10 C6 2.0045 1.1473 -3.7401 C.2 1 <0> 0.4905 11 O1 1.5113 0.3328 -4.4912 O.2 1 <0> -0.5367 12 N1 3.2162 1.6699 -4.0143 N.am 1 <0> -0.8404 13 O2 -0.0349 0.9762 -2.4910 O.3 1 <0> -0.5123 14 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5379 15 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5310 16 O5 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5430 17 O6 2.0247 1.1264 3.6540 O.3 1 <0> -0.5661 18 H5 0.9974 2.4972 2.4989 H 1 <0> 0.0553 19 H6 0.3365 0.8445 2.4968 H 1 <0> 0.0562 20 H7 3.6107 2.3214 -3.4136 H 1 <0> 0.4029 21 H8 3.6938 1.3945 -4.8124 H 1 <0> 0.4027 22 H9 -0.0218 0.0093 -2.4963 H 1 <0> 0.3817 23 H10 3.3240 2.6932 -1.2645 H 1 <0> 0.3771 24 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3722 25 H12 1.4895 -0.8253 1.1328 H 1 <0> 0.3685 26 H13 1.5711 1.3068 4.4888 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 am 19 12 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 24 16 25 1 25 17 26 1 @MOLECULE ZINC00119833 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0211 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3021 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1217 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1935 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0745 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1370 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.0971 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0808 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4842 10 C8 2.5075 -2.5009 -4.3865 C.3 1 <0> -0.0959 11 C9 3.9888 -2.7191 -4.0718 C.3 1 <0> -0.0083 12 N1 4.6422 -3.3676 -5.2166 N.4 1 <0> -0.6382 13 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0601 14 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0604 15 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1095 16 H4 1.1344 1.2368 -2.0063 H 1 <0> 0.1400 17 H5 2.2283 0.1425 -3.9203 H 1 <0> 0.1307 18 H6 1.3136 -3.6837 -2.2735 H 1 <0> 0.1382 19 H7 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3948 20 H8 2.0316 -3.4623 -4.5797 H 1 <0> 0.0960 21 H9 2.4129 -1.8652 -5.2669 H 1 <0> 0.0964 22 H10 4.4646 -1.7577 -3.8786 H 1 <0> 0.1351 23 H11 4.0834 -3.3548 -3.1915 H 1 <0> 0.1355 24 H12 5.6191 -3.5115 -5.0091 H 1 <0> 0.4393 25 H13 4.2017 -4.2575 -5.3955 H 1 <0> 0.4356 26 H14 4.5546 -2.7791 -6.0315 H 1 <0> 0.4353 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 18 1 16 8 9 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE ZINC04403197 26 25 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanamide @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0474 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0816 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1138 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0510 5 H2 -0.2550 1.1461 2.1477 H 1 <0> 0.1262 6 C4 -2.1980 1.1548 1.2173 C.3 1 <0> 0.0571 7 H3 -2.2635 0.0674 1.2557 H 1 <0> 0.1168 8 C5 -2.9423 1.7531 2.4126 C.3 1 <0> 0.0660 9 H4 -2.8767 2.8405 2.3742 H 1 <0> 0.1305 10 C6 -4.3893 1.3351 2.3638 C.2 1 <0> 0.4910 11 O1 -4.8439 0.6212 3.2325 O.2 1 <0> -0.5371 12 N1 -5.1783 1.7545 1.3548 N.am 1 <0> -0.8395 13 O2 -2.3512 1.2829 3.6257 O.3 1 <0> -0.5255 14 O3 -2.7890 1.6250 0.0042 O.3 1 <0> -0.5237 15 O4 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5442 16 O5 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5273 17 O6 2.1264 1.0612 -1.1162 O.3 1 <0> -0.5659 18 H5 1.4084 2.7021 -0.0864 H 1 <0> 0.0551 19 H6 1.9227 1.3287 0.9223 H 1 <0> 0.0553 20 H7 -4.8147 2.3255 0.6601 H 1 <0> 0.4029 21 H8 -6.1097 1.4854 1.3234 H 1 <0> 0.4028 22 H9 -2.3741 0.3216 3.7275 H 1 <0> 0.3855 23 H10 -2.7661 2.5864 -0.0976 H 1 <0> 0.3672 24 H11 -1.0494 3.4574 0.5804 H 1 <0> 0.3681 25 H12 -0.7557 2.5229 -1.2101 H 1 <0> 0.3627 26 H13 3.0454 1.3541 -1.1860 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 am 19 12 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 24 16 25 1 25 17 26 1 @MOLECULE ZINC01529658 40 39 0 0 0 SMALL USER_CHARGES 3,7,11-trimethyldodeca-2,6,10-trienal @ATOM 1 C1 -6.7456 -3.2023 -1.5521 C.3 1 <0> -0.1219 2 C2 -7.1599 -4.0074 -0.3474 C.2 1 <0> -0.1317 3 C3 -6.3426 -4.1340 0.6685 C.2 1 <0> -0.1694 4 C4 -4.9417 -3.5853 0.5814 C.3 1 <0> -0.0879 5 C5 -4.7176 -2.5776 1.7106 C.3 1 <0> -0.0793 6 C6 -3.3167 -2.0290 1.6236 C.2 1 <0> -0.1206 7 C7 -3.0926 -0.9016 0.9952 C.2 1 <0> -0.1685 8 C8 -1.6796 -0.4149 0.8015 C.3 1 <0> -0.0873 9 C9 -1.4093 -0.2145 -0.6911 C.3 1 <0> -0.0916 10 C10 0.0037 0.2723 -0.8847 C.2 1 <0> -0.0302 11 C11 0.9791 -0.5990 -1.1504 C.2 1 <0> -0.2660 12 C12 2.3495 -0.1259 -1.3443 C.2 1 <0> 0.3630 13 O1 3.2353 -0.9175 -1.5908 O.2 1 <0> -0.4656 14 C13 0.3153 1.7429 -0.7784 C.3 1 <0> -0.1438 15 C14 -2.1735 -2.7773 2.2594 C.3 1 <0> -0.1210 16 C15 -8.5145 -4.6670 -0.3115 C.3 1 <0> -0.1192 17 H1 -6.1636 -3.8306 -2.2263 H 1 <0> 0.0658 18 H2 -7.6337 -2.8394 -2.0695 H 1 <0> 0.0613 19 H3 -6.1399 -2.3546 -1.2317 H 1 <0> 0.0669 20 H4 -6.6728 -4.6314 1.5684 H 1 <0> 0.1079 21 H5 -4.8045 -3.0903 -0.3799 H 1 <0> 0.0732 22 H6 -4.2254 -4.4015 0.6753 H 1 <0> 0.0712 23 H7 -4.8548 -3.0727 2.6720 H 1 <0> 0.0686 24 H8 -5.4339 -1.7614 1.6168 H 1 <0> 0.0672 25 H9 -3.9205 -0.3210 0.6159 H 1 <0> 0.1092 26 H10 -0.9833 -1.1522 1.2011 H 1 <0> 0.0747 27 H11 -1.5464 0.5318 1.3251 H 1 <0> 0.0725 28 H12 -2.1056 0.5228 -1.0906 H 1 <0> 0.0803 29 H13 -1.5424 -1.1612 -1.2147 H 1 <0> 0.0772 30 H14 0.7558 -1.6529 -1.2266 H 1 <0> 0.1285 31 H15 2.5728 0.9280 -1.2681 H 1 <0> 0.0966 32 H16 0.2146 2.2074 -1.7593 H 1 <0> 0.0838 33 H17 -0.3790 2.2119 -0.0812 H 1 <0> 0.0764 34 H18 1.3357 1.8729 -0.4178 H 1 <0> 0.0747 35 H19 -1.7145 -2.1551 3.0277 H 1 <0> 0.0667 36 H20 -2.5474 -3.6961 2.7114 H 1 <0> 0.0608 37 H21 -1.4319 -3.0221 1.4991 H 1 <0> 0.0665 38 H22 -9.2411 -3.9812 0.1242 H 1 <0> 0.0657 39 H23 -8.8203 -4.9242 -1.3256 H 1 <0> 0.0633 40 H24 -8.4617 -5.5725 0.2929 H 1 <0> 0.0620 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 2 30 12 31 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 @MOLECULE ZINC06143118 51 54 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-chromen-4-one @ATOM 1 C1 -3.4364 4.2112 -0.8708 C.ar 1 <0> -0.0469 2 C2 -4.5760 4.9880 -0.8508 C.ar 1 <0> -0.1812 3 C3 -4.7033 6.0121 0.0775 C.ar 1 <0> 0.1322 4 C4 -3.6869 6.2552 0.9910 C.ar 1 <0> -0.1444 5 C5 -2.5467 5.4791 0.9789 C.ar 1 <0> -0.0745 6 C6 -2.4160 4.4496 0.0483 C.ar 1 <0> -0.0612 7 C7 -1.1909 3.6134 0.0322 C.2 1 <0> -0.2331 8 C8 0.0388 4.1879 0.0231 C.2 1 <0> 0.1250 9 O1 1.1665 3.4718 0.0090 O.3 1 <0> -0.2177 10 C9 1.1868 2.1239 0.0021 C.ar 1 <0> 0.1818 11 C10 2.3929 1.4377 -0.0130 C.ar 1 <0> -0.1847 12 C11 2.4043 0.0522 -0.0201 C.ar 1 <0> 0.1930 13 C12 1.2142 -0.6681 -0.0131 C.ar 1 <0> -0.2065 14 C13 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2196 15 C14 -0.0169 1.3971 0.0097 C.ar 1 <0> -0.2643 16 C15 -1.2852 2.1428 0.0320 C.2 1 <0> 0.4270 17 O2 -2.3622 1.5715 0.0446 O.2 1 <0> -0.4339 18 O3 -1.1606 -0.7036 0.0098 O.3 1 <0> -0.4724 19 O4 3.5895 -0.6094 -0.0345 O.3 1 <0> -0.4878 20 O5 -5.8255 6.7789 0.0916 O.3 1 <0> -0.2946 21 C16 -6.8317 6.4741 -0.8762 C.3 1 <0> 0.2244 22 H1 -6.3770 6.4066 -1.8645 H 1 <0> 0.0683 23 C17 -7.8914 7.5789 -0.8761 C.3 1 <0> 0.0666 24 H2 -7.4330 8.5234 -1.1693 H 1 <0> 0.0727 25 C18 -8.9968 7.2155 -1.8723 C.3 1 <0> 0.0794 26 H3 -8.5803 7.1700 -2.8786 H 1 <0> 0.0801 27 C19 -9.5803 5.8503 -1.4951 C.3 1 <0> 0.0903 28 H4 -10.3296 5.5585 -2.2309 H 1 <0> 0.0755 29 C20 -8.4553 4.8122 -1.4712 C.3 1 <0> 0.1116 30 H5 -8.0219 4.7229 -2.4674 H 1 <0> 0.0800 31 O6 -7.4463 5.2264 -0.5479 O.3 1 <0> -0.3603 32 C21 -9.0197 3.4581 -1.0367 C.3 1 <0> 0.0894 33 O7 -7.9964 2.4647 -1.1262 O.3 1 <0> -0.5670 34 O8 -10.1842 5.9298 -0.2024 O.3 1 <0> -0.5279 35 O9 -10.0267 8.2050 -1.8255 O.3 1 <0> -0.5459 36 O10 -8.4496 7.7052 0.4333 O.3 1 <0> -0.5210 37 H6 -3.3361 3.4171 -1.5960 H 1 <0> 0.1255 38 H7 -5.3684 4.8016 -1.5605 H 1 <0> 0.1303 39 H8 -3.7888 7.0530 1.7117 H 1 <0> 0.1347 40 H9 -1.7562 5.6687 1.6899 H 1 <0> 0.1320 41 H10 0.1083 5.2657 0.0279 H 1 <0> 0.2042 42 H11 3.3242 1.9846 -0.0186 H 1 <0> 0.1536 43 H12 1.2375 -1.7478 -0.0191 H 1 <0> 0.1498 44 H13 -1.5064 -0.9017 -0.8713 H 1 <0> 0.4028 45 H14 3.9248 -0.7964 -0.9220 H 1 <0> 0.4036 46 H15 -9.3723 3.5248 -0.0075 H 1 <0> 0.0697 47 H16 -9.8497 3.1845 -1.6881 H 1 <0> 0.0640 48 H17 -8.2840 1.5791 -0.8652 H 1 <0> 0.3846 49 H18 -10.9036 6.5733 -0.1433 H 1 <0> 0.3850 50 H19 -9.7257 9.0968 -2.0472 H 1 <0> 0.3869 51 H20 -7.8032 7.9304 1.1163 H 1 <0> 0.3819 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC02539704 26 25 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexanamide @ATOM 1 C1 -4.2284 5.0836 2.6064 C.3 1 <0> 0.0445 2 C2 -2.8931 4.3367 2.5960 C.3 1 <0> 0.0840 3 H1 -2.0743 5.0562 2.5960 H 1 <0> 0.1133 4 C3 -2.8061 3.4651 1.3416 C.3 1 <0> 0.0536 5 H2 -3.6249 2.7456 1.3415 H 1 <0> 0.1198 6 C4 -1.4708 2.7182 1.3312 C.3 1 <0> 0.0565 7 H3 -1.4375 2.0218 2.1691 H 1 <0> 0.1224 8 C5 -1.3296 1.9443 0.0189 C.3 1 <0> 0.0664 9 H4 -1.3629 2.6407 -0.8190 H 1 <0> 0.1313 10 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4912 11 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5363 12 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.8399 13 O2 -2.4011 1.0061 -0.0985 O.3 1 <0> -0.5248 14 O3 -0.3993 3.6564 1.4486 O.3 1 <0> -0.5383 15 O4 -2.8985 4.2919 0.1797 O.3 1 <0> -0.5426 16 O5 -2.8008 3.5100 3.7579 O.3 1 <0> -0.5416 17 O6 -4.2616 5.9846 3.7151 O.3 1 <0> -0.5654 18 H5 -4.3379 5.6451 1.6786 H 1 <0> 0.0637 19 H6 -5.0449 4.3671 2.6959 H 1 <0> 0.0492 20 H7 1.9900 1.4248 -0.0093 H 1 <0> 0.4032 21 H8 1.1304 2.8682 0.0067 H 1 <0> 0.4027 22 H9 -2.4331 0.3544 0.6151 H 1 <0> 0.3854 23 H10 -0.3672 4.3081 0.7350 H 1 <0> 0.3720 24 H11 -2.1998 4.9572 0.1139 H 1 <0> 0.3737 25 H12 -3.4994 2.8446 3.8237 H 1 <0> 0.3741 26 H13 -5.0812 6.4931 3.7843 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 am 19 12 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 24 16 25 1 25 17 26 1 @MOLECULE ZINC06143119 51 54 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-chromen-4-one @ATOM 1 C1 1.1729 1.7809 0.0004 C.ar 1 <0> -0.0768 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1465 3 C3 -1.2244 1.7527 0.0174 C.ar 1 <0> 0.1294 4 C4 -1.2474 3.1405 0.0308 C.ar 1 <0> -0.1776 5 C5 -0.0654 3.8514 0.0234 C.ar 1 <0> -0.0467 6 C6 1.1531 3.1747 0.0081 C.ar 1 <0> -0.0599 7 C7 2.4260 3.9360 -0.0005 C.2 1 <0> -0.2336 8 C8 3.4139 3.6422 0.8828 C.2 1 <0> 0.1261 9 O1 4.5746 4.3030 0.9087 O.3 1 <0> -0.2175 10 C9 4.8693 5.3140 0.0670 C.ar 1 <0> 0.1821 11 C10 6.0946 5.9606 0.1448 C.ar 1 <0> -0.1846 12 C11 6.3898 6.9976 -0.7254 C.ar 1 <0> 0.1933 13 C12 5.4674 7.4053 -1.6834 C.ar 1 <0> -0.2065 14 C13 4.2409 6.7750 -1.7775 C.ar 1 <0> 0.2194 15 C14 3.9360 5.7248 -0.9013 C.ar 1 <0> -0.2646 16 C15 2.6451 5.0222 -0.9720 C.2 1 <0> 0.4287 17 O2 1.7958 5.3270 -1.7919 O.2 1 <0> -0.4377 18 O3 3.3392 7.1697 -2.7116 O.3 1 <0> -0.4729 19 O4 7.5919 7.6227 -0.6418 O.3 1 <0> -0.4878 20 O5 -2.3908 1.0551 0.0187 O.3 1 <0> -0.3309 21 C16 -3.6011 1.8148 0.0286 C.3 1 <0> 0.2135 22 H1 -3.5996 2.5118 -0.8094 H 1 <0> 0.1146 23 C17 -4.7985 0.8691 -0.0958 C.3 1 <0> 0.0677 24 H2 -4.7048 0.2808 -1.0086 H 1 <0> 0.0765 25 C18 -4.8276 -0.0674 1.1160 C.3 1 <0> 0.0820 26 H3 -3.9297 -0.6852 1.1227 H 1 <0> 0.0856 27 C19 -4.8809 0.7729 2.3957 C.3 1 <0> 0.0931 28 H4 -4.8461 0.1158 3.2646 H 1 <0> 0.0717 29 C20 -3.6803 1.7223 2.4238 C.3 1 <0> 0.1048 30 H5 -2.7581 1.1418 2.4477 H 1 <0> 0.0840 31 O6 -3.6964 2.5433 1.2543 O.3 1 <0> -0.3492 32 C21 -3.7586 2.6072 3.6695 C.3 1 <0> 0.0896 33 O7 -2.5812 3.4123 3.7566 O.3 1 <0> -0.5658 34 O8 -6.0911 1.5325 2.4195 O.3 1 <0> -0.5324 35 O9 -5.9835 -0.9047 1.0455 O.3 1 <0> -0.5524 36 O10 -6.0065 1.6313 -0.1394 O.3 1 <0> -0.5150 37 H6 2.1154 1.2537 -0.0118 H 1 <0> 0.1305 38 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1324 39 H8 -2.1918 3.6643 0.0423 H 1 <0> 0.1364 40 H9 -0.0839 4.9312 0.0297 H 1 <0> 0.1246 41 H10 3.2556 2.8430 1.5918 H 1 <0> 0.2043 42 H11 6.8196 5.6545 0.8845 H 1 <0> 0.1537 43 H12 5.7101 8.2155 -2.3551 H 1 <0> 0.1498 44 H13 2.7363 7.8623 -2.4083 H 1 <0> 0.4028 45 H14 7.5995 8.3822 -0.0434 H 1 <0> 0.4038 46 H15 -4.6352 3.2515 3.6030 H 1 <0> 0.0677 47 H16 -3.8358 1.9791 4.5570 H 1 <0> 0.0612 48 H17 -2.5624 3.9998 4.5245 H 1 <0> 0.3818 49 H18 -6.8940 0.9938 2.4036 H 1 <0> 0.3844 50 H19 -6.0154 -1.4656 0.2585 H 1 <0> 0.3857 51 H20 -6.0543 2.2505 -0.8806 H 1 <0> 0.3771 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC06143120 51 54 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-chromen-4-one @ATOM 1 C1 -4.9194 3.0136 4.0892 C.ar 1 <0> -0.0744 2 C2 -4.7026 1.6602 3.9342 C.ar 1 <0> -0.1443 3 C3 -4.1790 1.1715 2.7453 C.ar 1 <0> 0.1311 4 C4 -3.8661 2.0429 1.7111 C.ar 1 <0> -0.1805 5 C5 -4.0855 3.3968 1.8580 C.ar 1 <0> -0.0469 6 C6 -4.6116 3.8907 3.0505 C.ar 1 <0> -0.0610 7 C7 -4.8431 5.3466 3.2141 C.2 1 <0> -0.2333 8 C8 -6.0400 5.8118 3.6537 C.2 1 <0> 0.1253 9 O1 -6.2880 7.1140 3.8194 O.3 1 <0> -0.2177 10 C9 -5.3834 8.0786 3.5571 C.ar 1 <0> 0.1818 11 C10 -5.7044 9.4154 3.7458 C.ar 1 <0> -0.1846 12 C11 -4.7683 10.4001 3.4741 C.ar 1 <0> 0.1930 13 C12 -3.4999 10.0660 3.0108 C.ar 1 <0> -0.2065 14 C13 -3.1597 8.7405 2.8165 C.ar 1 <0> 0.2194 15 C14 -4.1015 7.7394 3.0893 C.ar 1 <0> -0.2642 16 C15 -3.7800 6.3165 2.8966 C.2 1 <0> 0.4272 17 O2 -2.6867 5.9573 2.4941 O.2 1 <0> -0.4344 18 O3 -1.9229 8.4112 2.3655 O.3 1 <0> -0.4725 19 O4 -5.0925 11.7048 3.6616 O.3 1 <0> -0.4878 20 O5 -3.9669 -0.1626 2.5954 O.3 1 <0> -0.2956 21 C16 -3.4258 -0.5972 1.3463 C.3 1 <0> 0.2283 22 H1 -4.0050 -0.1665 0.5295 H 1 <0> 0.0724 23 C17 -3.4884 -2.1248 1.2665 C.3 1 <0> 0.0623 24 H2 -2.9441 -2.5560 2.1067 H 1 <0> 0.0925 25 C18 -2.8521 -2.5862 -0.0483 C.3 1 <0> 0.0866 26 H3 -3.4267 -2.1956 -0.8882 H 1 <0> 0.0762 27 C19 -1.4159 -2.0586 -0.1207 C.3 1 <0> 0.0869 28 H4 -0.9738 -2.3354 -1.0778 H 1 <0> 0.0876 29 C20 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1089 30 H5 -1.9863 -0.1020 -0.8213 H 1 <0> 0.0857 31 O6 -2.0656 -0.1715 1.2422 O.3 1 <0> -0.3659 32 C21 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0889 33 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5659 34 O8 -0.6461 -2.6224 0.9431 O.3 1 <0> -0.5449 35 O9 -2.8418 -4.0142 -0.0991 O.3 1 <0> -0.5537 36 O10 -4.8519 -2.5499 1.3122 O.3 1 <0> -0.5583 37 H6 -5.3269 3.3932 5.0145 H 1 <0> 0.1321 38 H7 -4.9409 0.9801 4.7386 H 1 <0> 0.1348 39 H8 -3.4544 1.6601 0.7890 H 1 <0> 0.1304 40 H9 -3.8456 4.0739 1.0516 H 1 <0> 0.1257 41 H10 -6.8209 5.1015 3.8822 H 1 <0> 0.2043 42 H11 -6.6856 9.6887 4.1050 H 1 <0> 0.1536 43 H12 -2.7798 10.8435 2.8028 H 1 <0> 0.1498 44 H13 -1.8556 8.3627 1.4020 H 1 <0> 0.4028 45 H14 -5.4782 12.1300 2.8834 H 1 <0> 0.4037 46 H15 0.5123 -0.3556 -0.8948 H 1 <0> 0.0660 47 H16 0.5293 -0.3651 0.8851 H 1 <0> 0.0695 48 H17 0.8606 1.8301 0.0037 H 1 <0> 0.3855 49 H18 -0.5923 -3.5877 0.9209 H 1 <0> 0.3894 50 H19 -3.7202 -4.4158 -0.0515 H 1 <0> 0.3960 51 H20 -5.3190 -2.2872 2.1172 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC00156395 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1694 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5042 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5556 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6952 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0837 6 H1 -0.2837 -2.5136 0.5807 H 1 <0> 0.0825 7 C4 -2.4304 -2.6896 0.6205 C.3 1 <0> -0.0774 8 C5 -2.4884 -2.2997 2.0750 C.ar 1 <0> -0.0705 9 C6 -1.9511 -3.1364 3.0358 C.ar 1 <0> -0.1002 10 C7 -2.0034 -2.7814 4.3698 C.ar 1 <0> -0.1412 11 C8 -2.5952 -1.5841 4.7451 C.ar 1 <0> 0.0857 12 C9 -3.1331 -0.7461 3.7792 C.ar 1 <0> -0.1429 13 C10 -3.0736 -1.1032 2.4460 C.ar 1 <0> -0.1011 14 O2 -2.6482 -1.2329 6.0569 O.3 1 <0> -0.5028 15 C11 -1.0188 -2.6516 -1.4179 C.2 1 <0> 0.4917 16 O3 -0.4571 -3.7081 -1.6519 O.co2 1 <0> -0.6925 17 O4 -1.4858 -1.9939 -2.3322 O.co2 1 <0> -0.6899 18 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0846 19 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0844 20 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0790 21 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3904 22 H6 -3.2856 -2.2637 0.0958 H 1 <0> 0.0772 23 H7 -2.4555 -3.7759 0.5343 H 1 <0> 0.0881 24 H8 -1.4905 -4.0684 2.7431 H 1 <0> 0.1286 25 H9 -1.5842 -3.4356 5.1200 H 1 <0> 0.1249 26 H10 -3.5943 0.1865 4.0689 H 1 <0> 0.1243 27 H11 -3.4883 -0.4492 1.6932 H 1 <0> 0.1240 28 H12 -1.8847 -0.7218 6.3584 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 15 1 12 7 8 1 13 7 22 1 14 7 23 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 24 1 19 10 11 ar 20 10 25 1 21 11 12 ar 22 11 14 1 23 12 13 ar 24 12 26 1 25 13 27 1 26 14 28 1 27 15 16 2 28 15 17 1 @MOLECULE ZINC06143121 51 54 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-chromen-4-one @ATOM 1 C1 2.2887 -5.8493 -1.1203 C.ar 1 <0> -0.0762 2 C2 2.1489 -4.4795 -1.0376 C.ar 1 <0> -0.1462 3 C3 1.4972 -3.9112 0.0482 C.ar 1 <0> 0.1288 4 C4 0.9890 -4.7183 1.0566 C.ar 1 <0> -0.1800 5 C5 1.1209 -6.0891 0.9772 C.ar 1 <0> -0.0465 6 C6 1.7748 -6.6629 -0.1119 C.ar 1 <0> -0.0612 7 C7 1.9229 -8.1362 -0.1978 C.2 1 <0> -0.2328 8 C8 1.5775 -8.8015 -1.3294 C.2 1 <0> 0.1254 9 O1 1.6955 -10.1268 -1.4482 O.3 1 <0> -0.2176 10 C9 2.1643 -10.9190 -0.4633 C.ar 1 <0> 0.1822 11 C10 2.2631 -12.2905 -0.6498 C.ar 1 <0> -0.1848 12 C11 2.7478 -13.0972 0.3672 C.ar 1 <0> 0.1932 13 C12 3.1386 -12.5482 1.5841 C.ar 1 <0> -0.2066 14 C13 3.0479 -11.1845 1.7906 C.ar 1 <0> 0.2194 15 C14 2.5595 -10.3626 0.7661 C.ar 1 <0> -0.2646 16 C15 2.4537 -8.9055 0.9415 C.2 1 <0> 0.4286 17 O2 2.7849 -8.3613 1.9811 O.2 1 <0> -0.4377 18 O3 3.4292 -10.6457 2.9762 O.3 1 <0> -0.4728 19 O4 2.8413 -14.4376 0.1744 O.3 1 <0> -0.4878 20 O5 1.3615 -2.5612 0.1270 O.3 1 <0> -0.3202 21 C16 0.6802 -2.0433 1.2714 C.3 1 <0> 0.2152 22 H1 1.1617 -2.4100 2.1779 H 1 <0> 0.1151 23 C17 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0663 24 H2 0.2488 -0.1186 2.1413 H 1 <0> 0.1005 25 C18 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0846 26 H3 0.5148 -0.3569 -0.8928 H 1 <0> 0.0817 27 C19 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.0902 28 H4 -1.9452 -0.2240 -0.8980 H 1 <0> 0.0833 29 C20 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.1020 30 H5 -0.9110 -2.4603 -0.8046 H 1 <0> 0.0892 31 O6 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3545 32 C21 -2.8345 -2.6015 0.1554 C.3 1 <0> 0.0893 33 O7 -2.8110 -4.0294 0.1043 O.3 1 <0> -0.5647 34 O8 -2.1269 -0.0179 1.1503 O.3 1 <0> -0.5493 35 O9 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5602 36 O10 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5513 37 H6 2.7955 -6.2909 -1.9655 H 1 <0> 0.1301 38 H7 2.5466 -3.8486 -1.8188 H 1 <0> 0.1323 39 H8 0.4864 -4.2729 1.9024 H 1 <0> 0.1352 40 H9 0.7219 -6.7168 1.7603 H 1 <0> 0.1242 41 H10 1.1926 -8.2375 -2.1662 H 1 <0> 0.2042 42 H11 1.9624 -12.7299 -1.5894 H 1 <0> 0.1537 43 H12 3.5140 -13.1884 2.3687 H 1 <0> 0.1497 44 H13 2.7187 -10.5908 3.6299 H 1 <0> 0.4027 45 H14 2.0473 -14.9278 0.4282 H 1 <0> 0.4038 46 H15 -3.2972 -2.2789 1.0881 H 1 <0> 0.0675 47 H16 -3.4091 -2.2172 -0.6873 H 1 <0> 0.0630 48 H17 -3.6860 -4.4389 0.1452 H 1 <0> 0.3827 49 H18 -2.1805 0.9474 1.1721 H 1 <0> 0.3887 50 H19 0.8606 1.8301 0.0037 H 1 <0> 0.3945 51 H20 2.6187 -0.3707 1.9724 H 1 <0> 0.3880 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 42 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC06067785 59 62 0 0 0 SMALL USER_CHARGES 1-(3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-ethanone @ATOM 1 C1 -2.0559 -0.6365 -1.1675 C.3 1 <0> -0.1453 2 C2 -2.1037 0.8885 -1.2821 C.3 1 <0> -0.0375 3 C3 -2.5554 1.2827 -2.6901 C.3 1 <0> -0.1037 4 C4 -1.5661 0.7271 -3.7163 C.3 1 <0> -0.1521 5 C5 -0.1746 1.3034 -3.4475 C.3 1 <0> 0.1051 6 H1 0.5300 0.9084 -4.1793 H 1 <0> 0.0503 7 C6 0.2769 0.9088 -2.0396 C.3 1 <0> -0.1101 8 C7 -0.7118 1.4646 -1.0131 C.3 1 <0> -0.0698 9 H2 -0.7468 2.5510 -1.0943 H 1 <0> 0.0746 10 C8 -0.2602 1.0734 0.3952 C.3 1 <0> -0.1173 11 C9 -1.2493 1.6286 1.4222 C.3 1 <0> -0.1124 12 C10 -2.6394 1.0455 1.1548 C.3 1 <0> -0.0755 13 H3 -2.6226 -0.0410 1.2405 H 1 <0> 0.0963 14 C11 -3.0914 1.4481 -0.2575 C.3 1 <0> -0.0611 15 H4 -3.0853 2.5363 -0.3206 H 1 <0> 0.0742 16 C12 -4.4988 0.9447 -0.5595 C.3 1 <0> 0.1139 17 H5 -4.8102 1.3197 -1.5344 H 1 <0> 0.0556 18 C13 -5.5031 1.4166 0.5055 C.3 1 <0> -0.1402 19 C14 -5.0046 0.9188 1.8480 C.3 1 <0> -0.0480 20 C15 -3.6488 1.6211 2.1303 C.3 1 <0> -0.0810 21 H6 -3.7439 2.6993 2.0013 H 1 <0> 0.0747 22 C16 -3.4234 1.2782 3.6068 C.3 1 <0> -0.1130 23 C17 -4.8363 1.4626 4.2252 C.3 1 <0> -0.1169 24 C18 -5.8477 1.2836 3.0656 C.3 1 <0> -0.1191 25 H7 -6.3555 2.1247 2.8795 H 1 <0> 0.0872 26 C19 -6.8147 0.1723 3.3830 C.2 1 <0> 0.3586 27 O1 -6.5144 -0.6787 4.1854 O.2 1 <0> -0.4238 28 C20 -8.1567 0.1230 2.6991 C.3 1 <0> 0.0360 29 O2 -8.8866 -1.0144 3.1636 O.3 1 <0> -0.5552 30 C21 -4.8011 -0.5966 1.7946 C.3 1 <0> -0.1631 31 O3 -4.4877 -0.4839 -0.5913 O.3 1 <0> -0.5433 32 O4 -0.2208 2.7279 -3.5513 O.3 1 <0> -0.5634 33 H8 -1.9523 -0.9190 -0.1198 H 1 <0> 0.0551 34 H9 -2.9767 -1.0600 -1.5686 H 1 <0> 0.0822 35 H10 -1.2048 -1.0168 -1.7323 H 1 <0> 0.0423 36 H11 -2.5906 2.3691 -2.7708 H 1 <0> 0.0625 37 H12 -3.5466 0.8719 -2.8817 H 1 <0> 0.0612 38 H13 -1.8877 1.0069 -4.7195 H 1 <0> 0.0595 39 H14 -1.5311 -0.3594 -3.6359 H 1 <0> 0.0738 40 H15 1.2686 1.3185 -1.8478 H 1 <0> 0.0656 41 H16 0.3109 -0.1778 -1.9601 H 1 <0> 0.0782 42 H17 -0.2241 -0.0130 0.4763 H 1 <0> 0.0637 43 H18 0.7309 1.4849 0.5862 H 1 <0> 0.0586 44 H19 -0.9261 1.3504 2.4253 H 1 <0> 0.0623 45 H20 -1.2864 2.7149 1.3405 H 1 <0> 0.0594 46 H21 -5.5549 2.5054 0.5097 H 1 <0> 0.0746 47 H22 -6.4883 0.9995 0.2967 H 1 <0> 0.0648 48 H23 -3.0858 0.2476 3.7164 H 1 <0> 0.0708 49 H24 -2.7113 1.9687 4.0588 H 1 <0> 0.0678 50 H25 -5.0100 0.7085 4.9929 H 1 <0> 0.0805 51 H26 -4.9302 2.4609 4.6528 H 1 <0> 0.0689 52 H27 -8.6686 0.9560 2.9090 H 1 <0> 0.0696 53 H28 -8.0127 0.0469 1.6213 H 1 <0> 0.0765 54 H29 -9.7623 -1.1095 2.7647 H 1 <0> 0.3846 55 H30 -3.9508 -0.8267 1.1526 H 1 <0> 0.1091 56 H31 -4.6100 -0.9731 2.7995 H 1 <0> 0.0506 57 H32 -5.6975 -1.0697 1.3937 H 1 <0> 0.0443 58 H33 -5.3498 -0.8798 -0.7784 H 1 <0> 0.3647 59 H34 -0.4999 3.0502 -4.4192 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 7 1 16 5 32 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 31 1 36 18 19 1 37 18 46 1 38 18 47 1 39 19 24 1 40 19 20 1 41 19 30 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 26 1 52 26 27 2 53 26 28 1 54 28 29 1 55 28 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 32 59 1 @MOLECULE ZINC04095547 16 16 0 0 0 SMALL USER_CHARGES (4R,5R)-dithiane-4,5-diol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1330 2 C2 -0.7569 1.5946 -1.2263 C.3 1 <0> 0.1096 3 H1 -1.8202 1.3820 -1.1152 H 1 <0> 0.0758 4 C3 -0.5642 3.0931 -1.4065 C.3 1 <0> 0.1095 5 H2 0.4707 3.3500 -1.1805 H 1 <0> 0.0759 6 C4 -1.4889 3.8848 -0.4822 C.3 1 <0> -0.1332 7 S1 -0.8955 3.7146 1.2301 S.3 1 <0> -0.1347 8 S2 -0.8707 1.6758 1.5009 S.3 1 <0> -0.1346 9 O1 -0.8476 3.4419 -2.7630 O.3 1 <0> -0.5368 10 O2 -0.2634 0.9165 -2.3833 O.3 1 <0> -0.5367 11 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1300 12 H4 1.0092 1.4649 0.0003 H 1 <0> 0.1068 13 H5 -1.4792 4.9363 -0.7692 H 1 <0> 0.1301 14 H6 -2.5037 3.4946 -0.5594 H 1 <0> 0.1068 15 H7 -0.7464 4.3840 -2.9563 H 1 <0> 0.3822 16 H8 -0.3756 -0.0436 -2.3542 H 1 <0> 0.3823 @BOND 1 1 8 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 8 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC03791092 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0145 1.2150 0.0087 C.2 1 <0> 0.5136 2 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6272 3 C2 1.2802 1.9862 0.0005 C.3 1 <0> 0.1214 4 Cl1 1.7803 2.3029 -1.7026 Cl 1 <0> -0.1306 5 Cl2 1.0514 3.5540 0.8611 Cl 1 <0> -0.1250 6 Cl3 2.5580 1.0244 0.8331 Cl 1 <0> -0.1250 7 O2 -1.0785 1.8102 0.0170 O.co2 1 <0> -0.6271 @BOND 1 1 2 2 2 1 3 1 3 1 7 1 4 3 4 1 5 3 5 1 6 3 6 1 @MOLECULE ZINC12953146 49 49 0 0 0 SMALL USER_CHARGES (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal @ATOM 1 C1 2.4266 2.8124 1.8074 C.3 1 <0> -0.1279 2 C2 1.7498 1.8279 0.8889 C.2 1 <0> -0.0996 3 C3 0.9333 2.2994 -0.0387 C.2 1 <0> -0.1057 4 C4 0.1842 1.4318 -1.0078 C.3 1 <0> -0.0171 5 C5 0.8070 0.0351 -1.0544 C.3 1 <0> -0.1104 6 C6 0.9668 -0.4755 0.3828 C.3 1 <0> -0.1230 7 C7 2.0354 0.3670 1.0823 C.3 1 <0> -0.0839 8 C8 0.2431 2.0601 -2.4016 C.3 1 <0> -0.1393 9 C9 -1.2754 1.3218 -0.5624 C.3 1 <0> -0.1398 10 C10 0.7555 3.7032 -0.1222 C.2 1 <0> -0.0710 11 C11 1.8288 4.5138 -0.3192 C.2 1 <0> -0.1388 12 C12 1.6431 5.8963 -0.4913 C.2 1 <0> -0.0391 13 C13 2.7212 6.7105 -0.6892 C.2 1 <0> -0.1580 14 C14 2.5361 8.0887 -0.8607 C.2 1 <0> -0.0563 15 C15 3.6239 8.9102 -1.0604 C.2 1 <0> -0.1776 16 C16 3.4391 10.2865 -1.2317 C.2 1 <0> 0.0231 17 C17 4.5280 11.1089 -1.4316 C.2 1 <0> -0.2799 18 C18 5.8167 10.5673 -1.4631 C.2 1 <0> 0.3587 19 O1 6.7769 11.2925 -1.6395 O.2 1 <0> -0.4785 20 C19 2.0502 10.8703 -1.1977 C.3 1 <0> -0.1393 21 C20 0.2542 6.4800 -0.4572 C.3 1 <0> -0.1366 22 H1 2.9830 2.2717 2.5731 H 1 <0> 0.0590 23 H2 3.1118 3.4346 1.2317 H 1 <0> 0.0720 24 H3 1.6747 3.4429 2.2819 H 1 <0> 0.0664 25 H4 1.7837 0.0856 -1.5356 H 1 <0> 0.0647 26 H5 0.1582 -0.6398 -1.6127 H 1 <0> 0.0671 27 H6 1.2763 -1.5205 0.3678 H 1 <0> 0.0663 28 H7 0.0194 -0.3790 0.9131 H 1 <0> 0.0677 29 H8 3.0133 0.1313 0.6625 H 1 <0> 0.0758 30 H9 2.0367 0.1370 2.1477 H 1 <0> 0.0731 31 H10 -0.3811 1.4855 -3.0859 H 1 <0> 0.0571 32 H11 -0.1205 3.0866 -2.3531 H 1 <0> 0.0566 33 H12 1.2729 2.0560 -2.7588 H 1 <0> 0.0553 34 H13 -1.3197 0.8699 0.4286 H 1 <0> 0.0581 35 H14 -1.7209 2.3160 -0.5286 H 1 <0> 0.0541 36 H15 -1.8253 0.7010 -1.2697 H 1 <0> 0.0582 37 H16 -0.2328 4.1288 -0.0292 H 1 <0> 0.1205 38 H17 2.8241 4.0954 -0.3436 H 1 <0> 0.1215 39 H18 3.7166 6.2921 -0.7136 H 1 <0> 0.1203 40 H19 1.5407 8.5071 -0.8363 H 1 <0> 0.1264 41 H20 4.6193 8.4919 -1.0848 H 1 <0> 0.1271 42 H21 4.3853 12.1712 -1.5638 H 1 <0> 0.1311 43 H22 5.9593 9.5049 -1.3310 H 1 <0> 0.0843 44 H23 1.7979 11.1484 -0.1744 H 1 <0> 0.0844 45 H24 2.0118 11.7541 -1.8344 H 1 <0> 0.0772 46 H25 1.3362 10.1305 -1.5596 H 1 <0> 0.0746 47 H26 0.0019 6.7581 0.5660 H 1 <0> 0.0774 48 H27 0.2159 7.3639 -1.0940 H 1 <0> 0.0718 49 H28 -0.4598 5.7402 -0.8192 H 1 <0> 0.0721 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @MOLECULE ZINC00156386 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0265 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3122 3 C2 0.6062 -0.6076 -1.0565 C.ar 1 <0> 0.1191 4 C3 1.1704 0.1588 -2.0580 C.ar 1 <0> -0.1919 5 C4 1.7916 -0.4626 -3.1463 C.ar 1 <0> -0.0639 6 C5 1.8394 -1.8588 -3.2169 C.ar 1 <0> -0.1919 7 C6 1.2734 -2.6195 -2.2122 C.ar 1 <0> 0.1189 8 C7 0.6605 -1.9976 -1.1269 C.ar 1 <0> 0.0290 9 O2 0.1097 -2.7484 -0.1378 O.3 1 <0> -0.4759 10 O3 1.3195 -3.9771 -2.2801 O.3 1 <0> -0.3122 11 C8 1.9685 -4.5481 -3.4179 C.3 1 <0> 0.0266 12 C9 2.3935 0.3512 -4.2157 C.2 1 <0> 0.5204 13 O4 2.3506 1.5722 -4.1529 O.co2 1 <0> -0.6816 14 O5 2.9365 -0.1936 -5.1670 O.co2 1 <0> -0.6816 15 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0571 16 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0566 17 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0956 18 H4 1.1316 1.2366 -2.0009 H 1 <0> 0.1402 19 H5 2.3180 -2.3415 -4.0561 H 1 <0> 0.1401 20 H6 -0.8189 -2.9738 -0.2858 H 1 <0> 0.3719 21 H7 1.4589 -4.2265 -4.3262 H 1 <0> 0.0566 22 H8 3.0069 -4.2179 -3.4476 H 1 <0> 0.0571 23 H9 1.9348 -5.6353 -3.3479 H 1 <0> 0.0956 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 19 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 20 1 18 10 11 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 13 2 23 12 14 1 @MOLECULE ZINC38232975 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1924 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0079 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1702 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0313 5 N1 -1.4141 -1.9982 0.1255 N.4 1 <0> -0.6502 6 N2 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6509 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1083 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1238 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0978 10 H5 -1.9701 -0.1109 0.8621 H 1 <0> 0.1640 11 H6 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1835 12 H7 -0.9171 -2.3895 -0.6606 H 1 <0> 0.4483 13 H8 -0.9512 -2.2636 0.9819 H 1 <0> 0.4246 14 H9 0.2403 -0.1653 2.0223 H 1 <0> 0.4456 15 H10 0.7262 -1.4996 1.1866 H 1 <0> 0.4243 16 H11 -2.3607 -2.3474 0.1327 H 1 <0> 0.4644 17 H12 1.6592 -0.1415 1.1850 H 1 <0> 0.4621 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 16 1 14 6 14 1 15 6 15 1 16 6 17 1 @MOLECULE ZINC08552293 58 58 0 0 0 SMALL USER_CHARGES 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -7.0726 -5.7733 -5.6170 C.3 1 <0> -0.1534 2 C2 -5.6167 -5.3266 -5.4696 C.3 1 <0> -0.1258 3 C3 -5.5032 -4.3313 -4.3131 C.3 1 <0> -0.1205 4 C4 -4.0474 -3.8846 -4.1657 C.3 1 <0> -0.1174 5 C5 -3.9339 -2.8893 -3.0092 C.3 1 <0> -0.1438 6 C6 -2.4780 -2.4426 -2.8618 C.3 1 <0> 0.1391 7 H1 -2.1215 -2.0465 -3.8126 H 1 <0> 0.1043 8 C7 -2.3856 -1.3719 -1.8053 C.2 1 <0> -0.2047 9 C8 -1.5685 -1.5203 -0.7921 C.2 1 <0> -0.1065 10 C9 -1.4761 -0.4496 0.2644 C.3 1 <0> -0.0538 11 H2 -2.1726 0.3582 0.0398 H 1 <0> 0.0856 12 C10 -1.7888 -1.0473 1.6530 C.3 1 <0> 0.1094 13 H3 -2.3066 -0.3172 2.2751 H 1 <0> 0.0653 14 C11 -0.3967 -1.3758 2.2474 C.3 1 <0> -0.1917 15 C12 0.4706 -0.1871 1.7639 C.3 1 <0> 0.1070 16 H4 0.3177 0.6819 2.4039 H 1 <0> 0.0654 17 C13 -0.0397 0.0975 0.3362 C.3 1 <0> -0.0689 18 H5 0.5904 -0.4107 -0.3938 H 1 <0> 0.0921 19 C14 -0.0388 1.6042 0.0699 C.3 1 <0> -0.0929 20 C15 1.3812 2.1079 0.0382 C.2 1 <0> -0.1703 21 C16 1.8039 2.8116 -0.9826 C.2 1 <0> -0.1408 22 C17 0.8314 3.2614 -2.0422 C.3 1 <0> -0.1035 23 C18 0.9441 4.7759 -2.2280 C.3 1 <0> -0.0914 24 C19 -0.0433 5.2327 -3.3038 C.3 1 <0> -0.1578 25 C20 0.0678 6.7244 -3.4869 C.2 1 <0> 0.4574 26 O1 0.8559 7.3573 -2.8248 O.co2 1 <0> -0.6422 27 O2 1.8523 -0.5507 1.7380 O.3 1 <0> -0.5560 28 O3 -2.5695 -2.2368 1.5206 O.3 1 <0> -0.5554 29 O4 -1.6733 -3.5598 -2.4794 O.3 1 <0> -0.5592 30 H6 -7.4016 -6.2502 -4.6937 H 1 <0> 0.0523 31 H7 -7.7000 -4.9057 -5.8214 H 1 <0> 0.0533 32 H8 -7.1534 -6.4824 -6.4409 H 1 <0> 0.0522 33 H9 -5.2877 -4.8497 -6.3929 H 1 <0> 0.0609 34 H10 -4.9893 -6.1942 -5.2652 H 1 <0> 0.0601 35 H11 -5.8322 -4.8082 -3.3898 H 1 <0> 0.0591 36 H12 -6.1306 -3.4637 -4.5175 H 1 <0> 0.0602 37 H13 -3.7184 -3.4077 -5.0890 H 1 <0> 0.0611 38 H14 -3.4200 -4.7522 -3.9613 H 1 <0> 0.0670 39 H15 -4.2629 -3.3662 -2.0859 H 1 <0> 0.0655 40 H16 -4.5613 -2.0217 -3.2136 H 1 <0> 0.0713 41 H17 -2.9931 -0.4824 -1.8833 H 1 <0> 0.1130 42 H18 -0.9610 -2.4098 -0.7141 H 1 <0> 0.1156 43 H19 -0.0187 -2.3171 1.8484 H 1 <0> 0.0862 44 H20 -0.4388 -1.4056 3.3361 H 1 <0> 0.0685 45 H21 -0.5166 1.8039 -0.8892 H 1 <0> 0.0837 46 H22 -0.5874 2.1135 0.8622 H 1 <0> 0.0668 47 H23 2.0502 1.8887 0.8572 H 1 <0> 0.1081 48 H24 2.8495 3.0693 -1.0649 H 1 <0> 0.1062 49 H25 1.0622 2.7618 -2.9830 H 1 <0> 0.0648 50 H26 -0.1833 3.0076 -1.7354 H 1 <0> 0.0697 51 H27 0.7133 5.2756 -1.2872 H 1 <0> 0.0594 52 H28 1.9588 5.0298 -2.5349 H 1 <0> 0.0597 53 H29 0.1875 4.7330 -4.2446 H 1 <0> 0.0621 54 H30 -1.0580 4.9788 -2.9970 H 1 <0> 0.0611 55 H31 2.2255 -0.7407 2.6096 H 1 <0> 0.3744 56 H32 -2.7464 -2.6864 2.3583 H 1 <0> 0.3745 57 H33 -1.9342 -3.9637 -1.6404 H 1 <0> 0.3734 58 O5 -0.7088 7.3500 -4.3854 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 17 1 35 15 27 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 47 1 43 21 22 1 44 21 48 1 45 22 23 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 25 1 52 24 53 1 53 24 54 1 54 25 26 2 55 25 58 1 56 27 55 1 57 28 56 1 58 29 57 1 @MOLECULE ZINC04097365 27 28 0 0 0 SMALL USER_CHARGES (1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane @ATOM 1 C1 -3.0886 1.9772 5.7218 C.3 1 <0> -0.1221 2 C2 -2.3413 0.7685 5.2201 C.2 1 <0> -0.1204 3 C3 -2.2264 -0.2925 5.9799 C.2 1 <0> -0.1934 4 C4 -1.7261 0.7803 3.8444 C.3 1 <0> -0.0512 5 H1 -1.2361 -0.1747 3.6545 H 1 <0> 0.0816 6 C5 -0.6983 1.9137 3.7501 C.3 1 <0> -0.1157 7 C6 0.1538 1.6973 2.4996 C.3 1 <0> -0.0958 8 C7 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0241 9 C8 -2.1876 1.1752 1.4137 C.3 1 <0> -0.0068 10 H2 -2.6212 0.5600 0.6253 H 1 <0> 0.1184 11 C9 -2.8142 1.0201 2.7977 C.3 1 <0> -0.1024 12 O1 -1.7979 2.4936 1.0653 O.3 1 <0> -0.3471 13 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1380 14 H3 -3.9287 2.1856 5.0594 H 1 <0> 0.0660 15 H4 -3.4589 1.7834 6.7284 H 1 <0> 0.0619 16 H5 -2.4185 2.8367 5.7403 H 1 <0> 0.0663 17 H6 -2.6673 -0.3010 6.9657 H 1 <0> 0.0983 18 H7 -1.6909 -1.1587 5.6203 H 1 <0> 0.0973 19 H8 -0.0604 1.9035 4.6338 H 1 <0> 0.0728 20 H9 -1.2124 2.8723 3.6811 H 1 <0> 0.0701 21 H10 0.7354 0.7826 2.6145 H 1 <0> 0.0858 22 H11 0.8321 2.5416 2.3767 H 1 <0> 0.0767 23 H12 -3.5014 0.1741 2.7905 H 1 <0> 0.0804 24 H13 -3.3622 1.9285 3.0478 H 1 <0> 0.0787 25 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.0754 26 H15 1.0099 1.4631 0.0003 H 1 <0> 0.0710 27 H16 -0.5399 1.4469 -0.8751 H 1 <0> 0.0681 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 12 1 19 8 9 1 20 8 13 1 21 9 10 1 22 9 11 1 23 9 12 1 24 11 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 13 27 1 @MOLECULE ZINC06067790 50 53 0 0 0 SMALL USER_CHARGES 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione @ATOM 1 C1 4.6502 4.0258 1.1458 C.3 1 <0> -0.1531 2 C2 3.2540 3.4002 1.1584 C.3 1 <0> -0.0358 3 C3 3.3772 1.8773 1.0993 C.3 1 <0> -0.1291 4 C4 1.9826 1.2485 1.1069 C.3 1 <0> -0.1515 5 C5 1.1944 1.7441 -0.1073 C.3 1 <0> 0.1032 6 H1 1.7177 1.4609 -1.0206 H 1 <0> 0.0536 7 C6 1.0666 3.2672 -0.0440 C.3 1 <0> -0.1105 8 C7 2.4604 3.8981 -0.0532 C.3 1 <0> -0.0739 9 H2 2.9804 3.6145 -0.9683 H 1 <0> 0.0758 10 C8 2.3292 5.4209 0.0006 C.3 1 <0> -0.1168 11 C9 1.6260 5.8390 1.2958 C.3 1 <0> -0.1138 12 C10 2.4469 5.3479 2.4857 C.3 1 <0> -0.0747 13 H3 3.4528 5.7647 2.4357 H 1 <0> 0.0937 14 C11 2.5231 3.8119 2.4332 C.3 1 <0> -0.1187 15 H4 1.5967 3.4356 2.4226 H 1 <0> 0.0993 16 C12 3.2265 3.2873 3.6576 C.2 1 <0> 0.3662 17 O1 4.1039 2.4640 3.5545 O.2 1 <0> -0.4376 18 C13 2.8145 3.8101 5.0276 C.3 1 <0> -0.1416 19 C14 2.8049 5.3261 4.9294 C.3 1 <0> -0.1207 20 C15 1.8079 5.7241 3.8065 C.3 1 <0> -0.0845 21 H5 0.8580 5.2047 3.9331 H 1 <0> 0.0901 22 C16 1.6600 7.2315 4.0571 C.3 1 <0> -0.1113 23 C17 1.6076 7.3154 5.6061 C.3 1 <0> -0.1741 24 C18 2.2924 6.0606 6.1349 C.2 1 <0> 0.3828 25 O2 2.4009 5.7248 7.2898 O.2 1 <0> -0.4314 26 C19 4.2063 5.8298 4.5781 C.3 1 <0> -0.1445 27 O3 -0.1080 1.1560 -0.1025 O.3 1 <0> -0.5700 28 H6 4.5623 5.1114 1.1902 H 1 <0> 0.0612 29 H7 5.2149 3.6714 2.0081 H 1 <0> 0.0633 30 H8 5.1680 3.7404 0.2301 H 1 <0> 0.0582 31 H9 3.8994 1.5906 0.1865 H 1 <0> 0.0622 32 H10 3.9386 1.5248 1.9645 H 1 <0> 0.1013 33 H11 1.4605 1.5337 2.0203 H 1 <0> 0.0646 34 H12 2.0728 0.1632 1.0634 H 1 <0> 0.0637 35 H13 0.5023 3.6206 -0.9070 H 1 <0> 0.0700 36 H14 0.5459 3.5503 0.8708 H 1 <0> 0.0735 37 H15 3.3212 5.8711 -0.0342 H 1 <0> 0.0694 38 H16 1.7470 5.7645 -0.8545 H 1 <0> 0.0670 39 H17 0.6311 5.3950 1.3307 H 1 <0> 0.0694 40 H18 1.5441 6.9253 1.3324 H 1 <0> 0.0716 41 H19 1.9082 3.4573 5.2602 H 1 <0> 0.0908 42 H20 3.5340 3.4896 5.7811 H 1 <0> 0.0962 43 H21 2.5222 7.7742 3.6696 H 1 <0> 0.0809 44 H22 0.7360 7.6076 3.6181 H 1 <0> 0.0832 45 H23 2.0817 8.1412 5.9114 H 1 <0> 0.0920 46 H24 0.5715 7.3453 5.9433 H 1 <0> 0.1005 47 H25 4.5660 5.3123 3.6887 H 1 <0> 0.0736 48 H26 4.1692 6.9018 4.3846 H 1 <0> 0.0725 49 H27 4.8821 5.6340 5.4106 H 1 <0> 0.0659 50 H28 -0.1033 0.1897 -0.1407 H 1 <0> 0.3781 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 2 34 16 18 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 24 1 39 19 20 1 40 19 26 1 41 20 21 1 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 2 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC00083860 21 22 0 0 0 SMALL USER_CHARGES 2-(1H-indol-3-yl)acetic acid @ATOM 1 C1 1.1843 1.7793 0.0003 C.ar 1 <0> -0.1603 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1064 3 C3 -1.2186 1.7413 0.0173 C.ar 1 <0> -0.1394 4 C4 -1.2402 3.1323 0.0298 C.ar 1 <0> 0.0949 5 C5 -0.0247 3.8404 0.0215 C.ar 1 <0> -0.0914 6 C6 1.1863 3.1455 0.0067 C.ar 1 <0> -0.0567 7 C7 -0.3836 5.2606 0.0316 C.2 1 <0> -0.1086 8 C8 -1.7243 5.3265 0.0448 C.2 1 <0> 0.0272 9 N1 -2.2533 4.0646 0.0439 N.pl3 1 <0> -0.5998 10 H1 -3.2010 3.8576 0.0517 H 1 <0> 0.4088 11 C9 0.5712 6.4265 0.0280 C.3 1 <0> -0.0963 12 C10 0.9717 6.7434 -1.3898 C.2 1 <0> 0.4633 13 O1 0.5274 6.0895 -2.3036 O.co2 1 <0> -0.6300 14 H2 2.1212 1.2423 -0.0112 H 1 <0> 0.1164 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1177 16 H4 -2.1443 1.1850 0.0187 H 1 <0> 0.1125 17 H5 2.1212 3.6861 0.0007 H 1 <0> 0.1188 18 H6 -2.3001 6.2401 0.0542 H 1 <0> 0.1638 19 H7 0.0850 7.2957 0.4711 H 1 <0> 0.0721 20 H8 1.4582 6.1715 0.6078 H 1 <0> 0.0724 21 O2 1.8220 7.7520 -1.6376 O.co2 1 <0> -0.7788 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 18 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 2 22 12 21 1 @MOLECULE ZINC05227717 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2067 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3543 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4545 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1478 5 C4 -0.9972 -2.2530 -0.0005 C.2 1 <0> -0.1494 6 C5 -1.4980 -3.0278 0.9295 C.2 1 <0> -0.1869 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0822 8 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0932 9 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0927 10 H4 -1.8592 -0.5245 0.9070 H 1 <0> 0.1024 11 H5 -1.8762 -0.5150 -0.8728 H 1 <0> 0.1083 12 H6 -0.3726 -2.6732 -0.7749 H 1 <0> 0.1137 13 H7 -2.1226 -2.6076 1.7039 H 1 <0> 0.0971 14 H8 -1.2863 -4.0869 0.9218 H 1 <0> 0.1013 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 6 2 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE ZINC01532829 32 31 0 0 0 SMALL USER_CHARGES 3,7-dimethylocta-2,6-dienoxyphosphonic acid @ATOM 1 C1 -3.0835 -5.1233 1.3273 C.3 1 <0> -0.1234 2 C2 -2.9751 -6.1150 0.1977 C.2 1 <0> -0.1465 3 C3 -2.7016 -5.7000 -1.0143 C.2 1 <0> -0.1538 4 C4 -2.6259 -4.2234 -1.3060 C.3 1 <0> -0.0976 5 C5 -1.2534 -3.8894 -1.8938 C.3 1 <0> -0.0611 6 C6 -1.1777 -2.4128 -2.1855 C.2 1 <0> -0.1736 7 C7 -0.6518 -1.5974 -1.3053 C.2 1 <0> -0.1162 8 C8 -0.6585 -0.1115 -1.5564 C.3 1 <0> 0.1484 9 O1 -1.0450 0.5717 -0.3623 O.3 1 <0> -0.7581 10 P1 -1.1593 2.1748 -0.2672 P.3 1 <0> 2.1337 11 O2 0.1223 2.7864 -0.6840 O.2 1 <0> -1.1667 12 C9 -1.7068 -1.8743 -3.4897 C.3 1 <0> -0.1110 13 C10 -3.1815 -7.5842 0.4625 C.3 1 <0> -0.1110 14 H1 -4.0918 -4.7101 1.3525 H 1 <0> 0.0656 15 H2 -2.8723 -5.6243 2.2721 H 1 <0> 0.0564 16 H3 -2.3646 -4.3184 1.1742 H 1 <0> 0.0748 17 H4 -2.5304 -6.4160 -1.8045 H 1 <0> 0.1033 18 H5 -2.7720 -3.6627 -0.3827 H 1 <0> 0.0788 19 H6 -3.4029 -3.9541 -2.0214 H 1 <0> 0.0725 20 H7 -1.1073 -4.4501 -2.8170 H 1 <0> 0.0586 21 H8 -0.4764 -4.1587 -1.1783 H 1 <0> 0.0610 22 H9 -0.2136 -1.9901 -0.3997 H 1 <0> 0.1052 23 H10 -1.3664 0.1193 -2.3524 H 1 <0> 0.0445 24 H11 0.3395 0.2113 -1.8529 H 1 <0> 0.0424 25 H12 -0.9230 -1.3093 -3.9942 H 1 <0> 0.0614 26 H13 -2.0228 -2.7029 -4.1235 H 1 <0> 0.0490 27 H14 -2.5574 -1.2212 -3.2947 H 1 <0> 0.0692 28 H15 -3.0647 -8.1408 -0.4673 H 1 <0> 0.0556 29 H16 -2.4447 -7.9296 1.1877 H 1 <0> 0.0594 30 H17 -4.1842 -7.7447 0.8586 H 1 <0> 0.0612 31 O3 -2.3387 2.6871 -1.2361 O.3 1 <0> -1.2011 32 O4 -1.4886 2.6002 1.2503 O.3 1 <0> -1.1809 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 13 1 7 3 4 1 8 3 17 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 20 1 14 5 21 1 15 6 7 2 16 6 12 1 17 7 8 1 18 7 22 1 19 8 9 1 20 8 23 1 21 8 24 1 22 9 10 1 23 10 11 2 24 10 31 1 25 10 32 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 @MOLECULE ZINC20431033 40 40 0 0 0 SMALL USER_CHARGES (2R)-5-amino-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1298 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1204 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.1184 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0746 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1168 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1188 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0833 8 C8 0.0228 -0.5218 1.4416 C.3 1 <0> -0.0972 9 C9 0.0435 -2.0516 1.4332 C.3 1 <0> -0.1375 10 C10 0.0639 -2.5615 2.8512 C.2 1 <0> 0.5132 11 O1 0.0620 -1.7784 3.7773 O.2 1 <0> -0.5512 12 N1 0.0842 -3.8878 3.0901 N.am 1 <0> -0.7132 13 C11 0.1040 -4.3835 4.4686 C.3 1 <0> 0.1046 14 H1 0.6904 -3.6719 5.0685 H 1 <0> 0.0868 15 C12 0.7330 -5.7778 4.5002 C.3 1 <0> -0.0905 16 C13 2.2019 -5.6843 4.0825 C.3 1 <0> -0.1389 17 C14 2.8215 -7.0577 4.1136 C.2 1 <0> 0.5153 18 O2 2.1539 -8.0169 4.4379 O.2 1 <0> -0.5462 19 N2 4.1174 -7.2200 3.7811 N.am 1 <0> -0.8850 20 C15 -1.3056 -4.4562 4.9966 C.2 1 <0> 0.4586 21 O3 -2.2317 -4.1276 4.2936 O.co2 1 <0> -0.6304 22 O4 -1.5323 -4.8859 6.2478 O.co2 1 <0> -0.7668 23 H2 -0.0705 5.3471 0.0311 H 1 <0> 0.1180 24 H3 2.0784 4.1450 0.0041 H 1 <0> 0.1190 25 H4 2.1118 1.6830 -0.0091 H 1 <0> 0.1204 26 H5 -2.1527 1.6249 0.0211 H 1 <0> 0.1223 27 H6 -2.1860 4.0870 0.0437 H 1 <0> 0.1199 28 H7 -0.8959 -0.3802 -0.5100 H 1 <0> 0.0734 29 H8 0.9001 -0.3557 -0.5271 H 1 <0> 0.0716 30 H9 0.9208 -0.1458 1.9536 H 1 <0> 0.0691 31 H10 -0.8752 -0.1701 1.9707 H 1 <0> 0.0725 32 H11 -0.8545 -2.4276 0.9212 H 1 <0> 0.0911 33 H12 0.9415 -2.4033 0.9041 H 1 <0> 0.0854 34 H13 0.0859 -4.5981 2.2501 H 1 <0> 0.4062 35 H14 0.6669 -6.1868 5.5192 H 1 <0> 0.0925 36 H15 0.1953 -6.4385 3.8043 H 1 <0> 0.0687 37 H16 2.2680 -5.2752 3.0635 H 1 <0> 0.0892 38 H17 2.7397 -5.0236 4.7784 H 1 <0> 0.0911 39 H18 4.5697 -8.2225 3.8038 H 1 <0> 0.4138 40 H19 4.7229 -6.3500 3.4870 H 1 <0> 0.4163 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 1 14 7 28 1 15 7 29 1 16 8 9 1 17 8 30 1 18 8 31 1 19 9 10 1 20 9 32 1 21 9 33 1 22 10 11 2 23 10 12 am 24 12 13 1 25 12 34 1 26 13 14 1 27 13 15 1 28 13 20 1 29 15 16 1 30 15 35 1 31 15 36 1 32 16 17 1 33 16 37 1 34 16 38 1 35 17 18 2 36 17 19 am 37 19 39 1 38 19 40 1 39 20 21 2 40 20 22 1 @MOLECULE ZINC04099108 27 27 0 0 0 SMALL USER_CHARGES (2R,5S)-5-isopropenyl-2-methyl-cyclohexan-1-one @ATOM 1 C1 -0.6432 3.1059 1.3443 C.3 1 <0> -0.1459 2 C2 -0.7305 1.5803 1.2683 C.3 1 <0> -0.1322 3 H1 -0.3036 1.1812 2.0797 H 1 <0> 0.0859 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1133 5 C4 -0.7530 1.5928 -1.2307 C.3 1 <0> -0.1192 6 C5 -2.1606 0.9957 -1.2742 C.3 1 <0> -0.0465 7 H2 -2.0950 -0.0920 -1.2498 H 1 <0> 0.0802 8 C6 -2.9595 1.4868 -0.0623 C.3 1 <0> -0.1552 9 C7 -2.1812 1.1575 1.1923 C.2 1 <0> 0.3644 10 O1 -2.7043 0.5717 2.1096 O.2 1 <0> -0.4528 11 C8 -2.8516 1.4293 -2.5413 C.2 1 <0> -0.1239 12 C9 -3.2631 0.5324 -3.4028 C.2 1 <0> -0.1888 13 C10 -3.0693 2.8948 -2.8173 C.3 1 <0> -0.1219 14 H3 -1.1162 3.5412 0.4640 H 1 <0> 0.0658 15 H4 -1.1544 3.4548 2.2415 H 1 <0> 0.0599 16 H5 0.4033 3.4085 1.3815 H 1 <0> 0.0705 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0685 18 H7 1.0098 1.4633 0.0003 H 1 <0> 0.0791 19 H8 -0.8217 2.6799 -1.1922 H 1 <0> 0.0747 20 H9 -0.2062 1.2969 -2.1260 H 1 <0> 0.0735 21 H10 -3.0964 2.4750 -0.1315 H 1 <0> 0.0930 22 H11 -3.9274 0.9862 -0.0347 H 1 <0> 0.0891 23 H12 -3.1071 -0.5178 -3.2051 H 1 <0> 0.0978 24 H13 -3.7583 0.8431 -4.3109 H 1 <0> 0.1001 25 H14 -2.2141 3.2925 -3.3636 H 1 <0> 0.0691 26 H15 -3.9726 3.0219 -3.4139 H 1 <0> 0.0646 27 H16 -3.1786 3.4298 -1.8739 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 2 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC20431034 40 40 0 0 0 SMALL USER_CHARGES (2S)-5-amino-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid @ATOM 1 C1 8.1554 4.0025 -0.0543 C.ar 1 <0> -0.1298 2 C2 7.6477 3.5397 1.1453 C.ar 1 <0> -0.1188 3 C3 6.6091 2.6276 1.1503 C.ar 1 <0> -0.1167 4 C4 6.0785 2.1777 -0.0443 C.ar 1 <0> -0.0746 5 C5 6.5900 2.6361 -1.2439 C.ar 1 <0> -0.1184 6 C6 7.6251 3.5523 -1.2489 C.ar 1 <0> -0.1204 7 C7 4.9464 1.1830 -0.0388 C.3 1 <0> -0.0833 8 C8 3.6112 1.9298 -0.0221 C.3 1 <0> -0.0972 9 C9 2.4620 0.9199 -0.0165 C.3 1 <0> -0.1375 10 C10 1.1468 1.6555 -0.0000 C.2 1 <0> 0.5130 11 O1 1.1304 2.8682 0.0067 O.2 1 <0> -0.5513 12 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7131 13 C11 -1.2896 1.6810 0.0173 C.3 1 <0> 0.1045 14 H1 -1.1586 2.6027 -0.5686 H 1 <0> 0.0869 15 C12 -2.3758 0.7923 -0.5920 C.3 1 <0> -0.0905 16 C13 -2.0625 0.5439 -2.0688 C.3 1 <0> -0.1389 17 C14 -3.1324 -0.3314 -2.6690 C.2 1 <0> 0.5153 18 O2 -4.0547 -0.7184 -1.9831 O.2 1 <0> -0.5461 19 N2 -3.0643 -0.6842 -3.9680 N.am 1 <0> -0.8850 20 C15 -1.6608 2.0266 1.4364 C.2 1 <0> 0.4586 21 O3 -0.9322 1.7082 2.3461 O.co2 1 <0> -0.6304 22 O4 -2.8010 2.6882 1.6897 O.co2 1 <0> -0.7668 23 H2 8.9667 4.7154 -0.0582 H 1 <0> 0.1181 24 H3 8.0623 3.8912 2.0786 H 1 <0> 0.1199 25 H4 6.2124 2.2661 2.0875 H 1 <0> 0.1223 26 H5 6.1783 2.2814 -2.1772 H 1 <0> 0.1204 27 H6 8.0220 3.9135 -2.1861 H 1 <0> 0.1190 28 H7 5.0046 0.5562 -0.9409 H 1 <0> 0.0716 29 H8 5.0217 0.5466 0.8553 H 1 <0> 0.0734 30 H9 3.5529 2.5566 0.8800 H 1 <0> 0.0724 31 H10 3.5358 2.5661 -0.9162 H 1 <0> 0.0691 32 H11 2.5203 0.2932 -0.9186 H 1 <0> 0.0854 33 H12 2.5374 0.2835 0.8776 H 1 <0> 0.0911 34 H13 0.0038 -0.1341 0.0060 H 1 <0> 0.4062 35 H14 -2.4064 -0.1684 -0.0570 H 1 <0> 0.0687 36 H15 -3.3514 1.2926 -0.5032 H 1 <0> 0.0925 37 H16 -2.0319 1.5046 -2.6037 H 1 <0> 0.0911 38 H17 -1.0869 0.0436 -2.1576 H 1 <0> 0.0892 39 H18 -3.8453 -1.3231 -4.4061 H 1 <0> 0.4138 40 H19 -2.2278 -0.3332 -4.5901 H 1 <0> 0.4163 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 1 14 7 28 1 15 7 29 1 16 8 9 1 17 8 30 1 18 8 31 1 19 9 10 1 20 9 32 1 21 9 33 1 22 10 11 2 23 10 12 am 24 12 13 1 25 12 34 1 26 13 14 1 27 13 15 1 28 13 20 1 29 15 16 1 30 15 35 1 31 15 36 1 32 16 17 1 33 16 37 1 34 16 38 1 35 17 18 2 36 17 19 am 37 19 39 1 38 19 40 1 39 20 21 2 40 20 22 1 @MOLECULE ZINC04099110 27 27 0 0 0 SMALL USER_CHARGES (2S,5S)-5-isopropenyl-2-methyl-cyclohexan-1-one @ATOM 1 C1 -0.7519 2.0389 -1.2315 C.3 1 <0> -0.1437 2 C2 -0.0187 1.5281 0.0104 C.3 1 <0> -0.1340 3 H1 -0.4859 1.8558 0.8316 H 1 <0> 0.0955 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1110 5 C4 0.8553 -0.5071 1.1676 C.3 1 <0> -0.1187 6 C5 2.3047 -0.0552 0.9822 C.3 1 <0> -0.0469 7 H2 2.6747 -0.4066 0.0191 H 1 <0> 0.0806 8 C6 2.3706 1.4750 1.0275 C.3 1 <0> -0.1550 9 C7 1.4088 2.0284 -0.0005 C.2 1 <0> 0.3611 10 O1 1.7714 2.8484 -0.8095 O.2 1 <0> -0.4490 11 C8 3.1550 -0.6278 2.0869 C.2 1 <0> -0.1233 12 C9 4.1592 -1.4178 1.7980 C.2 1 <0> -0.1900 13 C10 2.8499 -0.2916 3.5239 C.3 1 <0> -0.1222 14 H3 -1.7750 1.6630 -1.2297 H 1 <0> 0.0637 15 H4 -0.7652 3.1288 -1.2230 H 1 <0> 0.0623 16 H5 -0.2377 1.6888 -2.1266 H 1 <0> 0.0597 17 H6 -1.0150 -0.3820 0.1063 H 1 <0> 0.0785 18 H7 0.4264 -0.3567 -0.9381 H 1 <0> 0.0693 19 H8 0.4664 -0.1028 2.1022 H 1 <0> 0.0716 20 H9 0.8167 -1.5959 1.2013 H 1 <0> 0.0747 21 H10 2.1163 1.7927 1.9410 H 1 <0> 0.0917 22 H11 3.3834 1.8049 0.7962 H 1 <0> 0.0894 23 H12 4.7685 -1.8282 2.5897 H 1 <0> 0.1001 24 H13 4.3778 -1.6588 0.7682 H 1 <0> 0.0981 25 H14 1.9868 0.3728 3.5663 H 1 <0> 0.0626 26 H15 2.6308 -1.2075 4.0727 H 1 <0> 0.0679 27 H16 3.7116 0.2032 3.9721 H 1 <0> 0.0670 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 11 1 17 8 9 1 18 8 21 1 19 8 22 1 20 9 10 2 21 11 12 2 22 11 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE ZINC00001930 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1998 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0065 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1529 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1382 5 H2 0.8346 -1.5958 1.1912 H 1 <0> 0.1313 6 C4 -0.0298 -0.1295 2.4784 C.ar 1 <0> -0.1432 7 C5 0.0639 1.1540 2.9832 C.ar 1 <0> -0.1112 8 C6 -0.6441 1.5039 4.1177 C.ar 1 <0> -0.1114 9 C7 -1.4462 0.5705 4.7472 C.ar 1 <0> -0.0979 10 C8 -1.5406 -0.7127 4.2419 C.ar 1 <0> -0.1112 11 C9 -0.8359 -1.0614 3.1049 C.ar 1 <0> -0.1011 12 O1 2.0438 0.0763 1.2925 O.3 1 <0> -0.5462 13 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6322 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0842 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0917 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1153 17 H6 0.6905 1.8833 2.4914 H 1 <0> 0.1232 18 H7 -0.5704 2.5065 4.5125 H 1 <0> 0.1324 19 H8 -1.9988 0.8436 5.6340 H 1 <0> 0.1326 20 H9 -2.1670 -1.4421 4.7338 H 1 <0> 0.1329 21 H10 -0.9126 -2.0629 2.7079 H 1 <0> 0.1276 22 H11 2.0381 1.0422 1.3386 H 1 <0> 0.3873 23 H12 1.6363 -0.1286 -1.2138 H 1 <0> 0.4369 24 H13 0.7033 -1.4867 -1.2121 H 1 <0> 0.4370 25 H14 0.2017 -0.1436 -2.0240 H 1 <0> 0.4373 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE ZINC00001927 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1160 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1089 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1065 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1095 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1427 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1116 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0850 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.0433 9 H1 4.2087 -0.0191 1.9423 H 1 <0> 0.1335 10 C9 5.5425 -1.5884 1.3832 C.2 1 <0> 0.4906 11 O1 6.5098 -0.9278 1.0449 O.co2 1 <0> -0.6339 12 O2 5.6845 -2.7547 1.7088 O.co2 1 <0> -0.6717 13 N1 3.2263 -1.8723 2.0611 N.4 1 <0> -0.6134 14 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1266 15 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1282 16 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1305 17 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1216 18 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1271 19 H7 3.5884 -1.6586 -0.5549 H 1 <0> 0.0909 20 H8 4.4573 -0.1052 -0.5563 H 1 <0> 0.1188 21 H9 2.3083 -1.4538 2.0716 H 1 <0> 0.4120 22 H10 3.1918 -2.7463 1.5581 H 1 <0> 0.4304 23 H11 3.5298 -2.0413 3.0084 H 1 <0> 0.4322 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC84462581 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1491 2 C2 1.0856 1.9007 0.0019 C.2 1 <0> -0.3942 3 C3 0.5775 3.2821 0.0133 C.2 1 <0> 0.3571 4 N1 1.4804 4.2998 0.0099 N.2 1 <0> -0.6126 5 C4 2.7636 4.0691 -0.0029 C.2 1 <0> 0.6262 6 O1 3.5987 5.1307 -0.0050 O.3 1 <0> -0.6836 7 N2 3.3142 2.8215 -0.0141 N.am 1 <0> -0.6748 8 H1 4.2797 2.7278 -0.0230 H 1 <0> 0.4009 9 C5 2.5403 1.7117 -0.0119 C.2 1 <0> 0.5978 10 O2 3.0324 0.5985 -0.0215 O.2 1 <0> -0.5675 11 N3 -0.7319 3.2007 0.0249 N.2 1 <0> -0.3423 12 N4 -1.1066 1.8519 0.0167 N.pl3 1 <0> -0.4697 13 H2 -2.0206 1.5272 0.0192 H 1 <0> 0.4352 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1785 @BOND 1 1 14 1 2 1 2 2 3 1 12 1 4 2 9 1 5 2 3 1 6 3 4 1 7 3 11 2 8 4 5 2 9 5 6 1 10 5 7 1 11 7 8 1 12 7 9 am 13 9 10 2 14 11 12 1 15 12 13 1 @MOLECULE ZINC05751264 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2052 1.4982 0.1222 C.3 1 <0> -0.1546 2 C2 0.0008 -0.0133 0.0018 C.3 1 <0> -0.0843 3 H1 -1.0656 -0.2383 0.0192 H 1 <0> 0.0761 4 C3 0.6894 -0.7160 1.1736 C.3 1 <0> -0.1180 5 C4 0.0032 -0.3176 2.4817 C.3 1 <0> -0.1182 6 C5 0.6918 -1.0203 3.6534 C.3 1 <0> -0.1053 7 C6 0.0056 -0.6219 4.9616 C.3 1 <0> 0.1245 8 C7 0.7696 -1.2243 6.1424 C.3 1 <0> -0.1803 9 C8 -0.0073 0.9029 5.0870 C.3 1 <0> -0.1815 10 O1 -1.3370 -1.1114 4.9635 O.3 1 <0> -0.5598 11 C9 0.6045 -0.5064 -1.3147 C.3 1 <0> -0.0721 12 H2 1.6550 -0.2225 -1.3775 H 1 <0> 0.0688 13 C10 0.4563 -2.0440 -1.4305 C.3 1 <0> -0.1208 14 C11 -0.3345 -2.3103 -2.7404 C.3 1 <0> -0.1166 15 C12 -0.0564 -1.0524 -3.5705 C.3 1 <0> -0.0828 16 H3 0.9532 -1.0842 -3.9801 H 1 <0> 0.0713 17 C13 -0.1693 0.0659 -2.4981 C.3 1 <0> -0.0547 18 C14 0.3845 1.3358 -3.1159 C.3 1 <0> -0.1063 19 C15 -0.5453 1.7164 -4.2785 C.3 1 <0> -0.1202 20 C16 -0.6557 0.5932 -5.3058 C.3 1 <0> -0.0667 21 H4 0.3219 0.4517 -5.7668 H 1 <0> 0.0625 22 C17 -1.0608 -0.7497 -4.6679 C.3 1 <0> -0.0688 23 H5 -2.0643 -0.6727 -4.2496 H 1 <0> 0.0812 24 C18 -0.9950 -1.8443 -5.7388 C.3 1 <0> -0.0827 25 C19 -1.8632 -1.4532 -6.8990 C.2 1 <0> -0.1537 26 C20 -2.1362 -0.2162 -7.1944 C.2 1 <0> -0.1060 27 C21 -1.6444 0.9858 -6.3910 C.3 1 <0> -0.0115 28 C22 -0.9979 1.9889 -7.3506 C.3 1 <0> -0.1053 29 C23 -1.9995 2.3622 -8.4453 C.3 1 <0> -0.1127 30 C24 -2.3551 1.1202 -9.2644 C.3 1 <0> 0.1097 31 H6 -1.4443 0.6787 -9.6690 H 1 <0> 0.0483 32 C25 -3.0207 0.0577 -8.3993 C.3 1 <0> -0.1197 33 O2 -3.2229 1.4899 -10.3379 O.3 1 <0> -0.5681 34 C26 -2.8321 1.6835 -5.7252 C.3 1 <0> -0.1485 35 C27 -1.6357 0.2673 -2.1111 C.3 1 <0> -0.1510 36 H7 1.2717 1.7178 0.1713 H 1 <0> 0.0510 37 H8 -0.2282 1.9937 -0.7466 H 1 <0> 0.0627 38 H9 -0.2823 1.8598 1.0275 H 1 <0> 0.0523 39 H10 0.6202 -1.7957 1.0411 H 1 <0> 0.0631 40 H11 1.7380 -0.4207 1.2088 H 1 <0> 0.0573 41 H12 0.0723 0.7621 2.6141 H 1 <0> 0.0646 42 H13 -1.0455 -0.6129 2.4465 H 1 <0> 0.0672 43 H14 0.6226 -2.1000 3.5210 H 1 <0> 0.0676 44 H15 1.7404 -0.7250 3.6887 H 1 <0> 0.0720 45 H16 1.7937 -0.8510 6.1409 H 1 <0> 0.0650 46 H17 0.2808 -0.9405 7.0743 H 1 <0> 0.0575 47 H18 0.7788 -2.3106 6.0530 H 1 <0> 0.0631 48 H19 -0.5517 1.3320 4.2458 H 1 <0> 0.0681 49 H20 -0.4962 1.1867 6.0189 H 1 <0> 0.0556 50 H21 1.0168 1.2762 5.0855 H 1 <0> 0.0646 51 H22 -1.8334 -0.8951 5.7647 H 1 <0> 0.3743 52 H23 1.4394 -2.5115 -1.4853 H 1 <0> 0.0599 53 H24 -0.0958 -2.4321 -0.5746 H 1 <0> 0.0666 54 H25 0.0451 -3.1980 -3.2464 H 1 <0> 0.0613 55 H26 -1.4003 -2.4087 -2.5343 H 1 <0> 0.0661 56 H27 0.3978 2.1344 -2.3742 H 1 <0> 0.0675 57 H28 1.3928 1.1580 -3.4896 H 1 <0> 0.0603 58 H29 -1.5373 1.9350 -3.8831 H 1 <0> 0.0745 59 H30 -0.1550 2.6086 -4.7681 H 1 <0> 0.0595 60 H31 0.0345 -1.9609 -6.0774 H 1 <0> 0.0717 61 H32 -1.3500 -2.7857 -5.3195 H 1 <0> 0.0705 62 H33 -2.2800 -2.2346 -7.5171 H 1 <0> 0.1030 63 H34 -0.7099 2.8848 -6.8005 H 1 <0> 0.0731 64 H35 -0.1139 1.5406 -7.8041 H 1 <0> 0.0634 65 H36 -2.9028 2.7658 -7.9880 H 1 <0> 0.0741 66 H37 -1.5581 3.1140 -9.0996 H 1 <0> 0.0708 67 H38 -3.1818 -0.8666 -8.9542 H 1 <0> 0.0725 68 H39 -3.9783 0.4594 -8.0681 H 1 <0> 0.0760 69 H40 -3.4898 0.7501 -10.9004 H 1 <0> 0.3778 70 H41 -2.4830 2.5710 -5.1975 H 1 <0> 0.0652 71 H42 -3.5558 1.9747 -6.4865 H 1 <0> 0.0567 72 H43 -3.3038 1.0019 -5.0173 H 1 <0> 0.0549 73 H44 -1.7075 1.0469 -1.3526 H 1 <0> 0.0597 74 H45 -2.2065 0.5631 -2.9913 H 1 <0> 0.0612 75 H46 -2.0379 -0.6645 -1.7135 H 1 <0> 0.0550 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 45 1 21 8 46 1 22 8 47 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 51 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 52 1 32 13 53 1 33 14 15 1 34 14 54 1 35 14 55 1 36 15 16 1 37 15 22 1 38 15 17 1 39 17 18 1 40 17 35 1 41 18 19 1 42 18 56 1 43 18 57 1 44 19 20 1 45 19 58 1 46 19 59 1 47 20 21 1 48 20 27 1 49 20 22 1 50 22 23 1 51 22 24 1 52 24 25 1 53 24 60 1 54 24 61 1 55 25 26 2 56 25 62 1 57 26 32 1 58 26 27 1 59 27 28 1 60 27 34 1 61 28 29 1 62 28 63 1 63 28 64 1 64 29 30 1 65 29 65 1 66 29 66 1 67 30 31 1 68 30 32 1 69 30 33 1 70 32 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 @MOLECULE ZINC13435054 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3250 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2249 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5282 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6640 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5600 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6292 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5071 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8213 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2885 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1065 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1811 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0768 13 H2 5.4278 3.3043 2.4249 H 1 <0> 0.0891 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0880 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.1004 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3501 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1374 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7593 19 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2901 20 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1041 21 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1178 22 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0975 23 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.3459 24 O7 0.6870 9.9010 1.3427 O.2 1 <0> -1.1161 25 O8 2.5767 11.2148 0.3091 O.3 1 <0> -1.1405 26 O9 0.8503 10.0702 -1.2228 O.3 1 <0> -1.1049 27 P3 -0.4172 10.9363 -1.7078 P.3 1 <0> 2.2213 28 O10 -1.4670 11.0202 -0.5478 O.2 1 <0> -1.1974 29 O11 0.0532 12.3805 -2.0918 O.3 1 <0> -1.2118 30 O12 -1.0714 10.2511 -2.9555 O.3 1 <0> -1.2131 31 O13 6.6295 2.7337 0.8286 O.3 1 <0> -0.5525 32 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1601 33 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1948 34 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4150 35 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4055 36 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0886 37 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1022 38 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0600 39 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0680 40 H12 7.1048 2.0166 1.2701 H 1 <0> 0.3756 @BOND 1 1 7 1 2 1 2 2 3 1 32 1 4 2 3 1 5 2 33 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 36 1 19 11 37 1 20 12 13 1 21 12 14 1 22 12 31 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 26 27 1 38 27 28 2 39 27 29 1 40 27 30 1 41 31 40 1 @MOLECULE ZINC14089743 80 84 0 0 0 SMALL USER_CHARGES (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid @ATOM 1 C1 9.6368 9.7835 0.9299 C.3 1 <0> -0.1492 2 C2 9.8034 8.2775 1.1429 C.3 1 <0> -0.0879 3 H1 10.2762 8.0927 2.1049 H 1 <0> 0.0662 4 C3 10.6616 7.6948 0.0180 C.3 1 <0> -0.1139 5 C4 10.8484 6.1983 0.2561 C.3 1 <0> -0.1083 6 C5 9.4962 5.4863 0.2807 C.3 1 <0> -0.0467 7 C6 8.8267 5.5767 -1.0858 C.3 1 <0> -0.1042 8 C7 7.5530 4.7350 -1.1263 C.3 1 <0> -0.1078 9 C8 6.5669 5.1266 -0.0373 C.3 1 <0> 0.0043 10 C9 7.2298 5.4142 1.2753 C.2 1 <0> -0.0882 11 C10 6.6983 5.0908 2.4266 C.2 1 <0> -0.1602 12 C11 5.3925 4.3719 2.5947 C.3 1 <0> -0.0833 13 C12 4.5862 4.4320 1.2979 C.3 1 <0> -0.0543 14 H2 4.2649 5.4882 1.1706 H 1 <0> 0.0578 15 C13 5.4769 4.0531 0.1243 C.3 1 <0> -0.0207 16 C14 4.6972 3.9053 -1.1772 C.3 1 <0> -0.1132 17 C15 3.4836 2.9807 -0.9784 C.3 1 <0> -0.1101 18 C16 2.5856 3.6410 0.0678 C.3 1 <0> -0.0277 19 H3 2.5215 4.7192 -0.2294 H 1 <0> 0.0394 20 C17 3.2909 3.6265 1.4174 C.3 1 <0> -0.0302 21 C18 2.3918 4.3341 2.4470 C.3 1 <0> -0.1032 22 C19 1.0493 3.6153 2.5324 C.3 1 <0> -0.1444 23 C20 0.3266 3.6745 1.1942 C.3 1 <0> 0.1260 24 H4 -0.5983 3.0870 1.2641 H 1 <0> 0.0590 25 C21 1.1708 3.1131 0.0501 C.3 1 <0> -0.0798 26 C22 0.4942 3.5894 -1.2598 C.3 1 <0> -0.1168 27 C23 1.1065 1.6087 0.0545 C.2 1 <0> 0.4781 28 O1 2.1255 0.9605 0.0924 O.co2 1 <0> -0.6206 29 O2 -0.0269 5.0303 0.8987 O.3 1 <0> -0.5680 30 C24 3.5551 2.2119 1.9203 C.3 1 <0> -0.1332 31 C25 6.1953 2.7251 0.4114 C.3 1 <0> -0.1591 32 C26 8.5793 6.1040 1.3347 C.3 1 <0> -0.0274 33 H5 9.0203 5.9366 2.3293 H 1 <0> 0.0655 34 C27 8.4257 7.6046 1.1116 C.3 1 <0> -0.0781 35 H6 7.9749 7.8036 0.1409 H 1 <0> 0.0771 36 C28 7.5582 8.2160 2.2153 C.3 1 <0> -0.1497 37 C29 5.8798 6.4213 -0.4979 C.3 1 <0> -0.1503 38 C30 9.7467 4.0148 0.6360 C.3 1 <0> -0.1467 39 H7 9.0118 10.1955 1.7221 H 1 <0> 0.0574 40 H8 10.6149 10.2639 0.9517 H 1 <0> 0.0497 41 H9 9.1649 9.9638 -0.0360 H 1 <0> 0.0524 42 H10 10.1720 7.8585 -0.9411 H 1 <0> 0.0631 43 H11 11.6360 8.1859 0.0145 H 1 <0> 0.0559 44 H12 11.3499 6.0422 1.2133 H 1 <0> 0.0577 45 H13 11.4638 5.7752 -0.5389 H 1 <0> 0.0588 46 H14 9.5223 5.2060 -1.8471 H 1 <0> 0.0536 47 H15 8.5922 6.6153 -1.3158 H 1 <0> 0.0616 48 H16 7.8171 3.6845 -1.1160 H 1 <0> 0.0711 49 H17 7.0689 4.9178 -2.1057 H 1 <0> 0.0538 50 H18 7.2517 5.3522 3.3198 H 1 <0> 0.0928 51 H19 4.8243 4.8678 3.3921 H 1 <0> 0.0609 52 H20 5.5915 3.3506 2.9060 H 1 <0> 0.0780 53 H21 4.3155 4.8561 -1.5401 H 1 <0> 0.0569 54 H22 5.3423 3.4663 -1.9427 H 1 <0> 0.0518 55 H23 3.8070 1.9966 -0.6755 H 1 <0> 0.0946 56 H24 2.9591 2.9065 -1.9333 H 1 <0> 0.0450 57 H25 2.8835 4.3071 3.4201 H 1 <0> 0.0518 58 H26 2.2438 5.3675 2.1401 H 1 <0> 0.0583 59 H27 1.1723 2.5850 2.8558 H 1 <0> 0.0746 60 H28 0.4311 4.1235 3.2878 H 1 <0> 0.0468 61 H29 -0.5406 3.2473 -1.2794 H 1 <0> 0.0531 62 H30 0.5179 4.6781 -1.3059 H 1 <0> 0.0492 63 H31 1.0292 3.1777 -2.1156 H 1 <0> 0.0387 64 H32 -0.5646 5.4543 1.5815 H 1 <0> 0.3598 65 H33 4.0614 1.6388 1.1436 H 1 <0> 0.0759 66 H34 4.1844 2.2539 2.8093 H 1 <0> 0.0296 67 H35 2.6084 1.7315 2.1676 H 1 <0> 0.0606 68 H36 5.4633 1.9188 0.4588 H 1 <0> 0.0722 69 H37 6.9110 2.5197 -0.3846 H 1 <0> 0.0493 70 H38 6.7210 2.7949 1.3637 H 1 <0> 0.0542 71 H39 8.0284 8.0451 3.1836 H 1 <0> 0.0483 72 H40 7.4557 9.2878 2.0451 H 1 <0> 0.0529 73 H41 6.5727 7.7503 2.2027 H 1 <0> 0.0603 74 H42 5.2165 6.7804 0.2890 H 1 <0> 0.0548 75 H43 6.6352 7.1780 -0.7097 H 1 <0> 0.0523 76 H44 5.3002 6.2241 -1.3997 H 1 <0> 0.0597 77 H45 10.3958 3.5651 -0.1153 H 1 <0> 0.0488 78 H46 10.2253 3.9534 1.6134 H 1 <0> 0.0477 79 H47 8.7969 3.4806 0.6624 H 1 <0> 0.0686 80 O3 -0.0829 0.9877 0.0162 O.co2 1 <0> -0.7726 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 34 1 7 2 4 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 32 1 15 6 7 1 16 6 38 1 17 7 8 1 18 7 46 1 19 7 47 1 20 8 9 1 21 8 48 1 22 8 49 1 23 9 15 1 24 9 10 1 25 9 37 1 26 10 11 2 27 10 32 1 28 11 12 1 29 11 50 1 30 12 13 1 31 12 51 1 32 12 52 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 31 1 38 16 17 1 39 16 53 1 40 16 54 1 41 17 18 1 42 17 55 1 43 17 56 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 30 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 59 1 54 22 60 1 55 23 24 1 56 23 25 1 57 23 29 1 58 25 26 1 59 25 27 1 60 26 61 1 61 26 62 1 62 26 63 1 63 27 28 2 64 27 80 1 65 29 64 1 66 30 65 1 67 30 66 1 68 30 67 1 69 31 68 1 70 31 69 1 71 31 70 1 72 32 33 1 73 32 34 1 74 34 35 1 75 34 36 1 76 36 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 38 79 1 @MOLECULE ZINC00409223 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0602 -4.2778 -0.0204 C.3 1 <0> -0.1162 2 C2 0.0397 -2.7709 -0.0130 C.ar 1 <0> -0.0820 3 C3 0.0417 -2.0866 1.1886 C.ar 1 <0> -0.1010 4 C4 0.0230 -0.7052 1.1986 C.ar 1 <0> -0.1290 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1084 6 C6 -0.0057 -0.6929 -1.2031 C.ar 1 <0> -0.0597 7 C7 0.0184 -2.0753 -1.2075 C.ar 1 <0> -0.0992 8 Cl1 -0.0396 0.1804 -2.7031 Cl 1 <0> -0.0560 9 O1 -0.0164 1.3550 0.0095 O.3 1 <0> -0.4873 10 H1 -0.9624 -4.6551 -0.0124 H 1 <0> 0.0758 11 H2 0.5704 -4.6298 -0.9169 H 1 <0> 0.0704 12 H3 0.5874 -4.6383 0.8629 H 1 <0> 0.0715 13 H4 0.0576 -2.6326 2.1203 H 1 <0> 0.1343 14 H5 0.0242 -0.1716 2.1376 H 1 <0> 0.1392 15 H6 0.0166 -2.6121 -2.1446 H 1 <0> 0.1376 16 H7 0.8616 1.7603 0.0033 H 1 <0> 0.3933 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 13 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 15 1 16 9 16 1 @MOLECULE ZINC13520815 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1333 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0587 3 C3 -1.4159 -0.5377 0.0733 C.3 1 <0> -0.1026 4 C4 -2.0779 0.0946 1.3076 C.3 1 <0> -0.1196 5 C5 -1.2989 -0.2090 2.5841 C.3 1 <0> -0.0618 6 H1 -1.3443 -1.2791 2.7864 H 1 <0> 0.0773 7 C6 0.1718 0.2219 2.4659 C.3 1 <0> -0.0771 8 H2 0.2282 1.3006 2.3198 H 1 <0> 0.0879 9 C7 0.7514 -0.5273 1.2569 C.3 1 <0> -0.0827 10 H3 0.6129 -1.6034 1.3617 H 1 <0> 0.0794 11 C8 2.2068 -0.1930 0.9119 C.3 1 <0> -0.1135 12 C9 2.3043 -0.5744 -0.5905 C.3 1 <0> -0.1576 13 C10 0.8630 -0.5031 -1.1538 C.3 1 <0> 0.1105 14 H4 0.5324 -1.4921 -1.4714 H 1 <0> 0.0573 15 O1 0.8037 0.4146 -2.2475 O.3 1 <0> -0.5600 16 C11 0.9240 -0.1659 3.7402 C.3 1 <0> -0.1135 17 C12 0.3498 0.6070 4.9318 C.3 1 <0> -0.0961 18 C13 -1.1425 0.3401 4.9925 C.2 1 <0> -0.0320 19 C14 -1.6759 -0.0614 6.1381 C.2 1 <0> -0.2280 20 C15 -3.1150 -0.3512 6.2320 C.2 1 <0> 0.4061 21 O2 -3.6159 -0.6791 7.2914 O.2 1 <0> -0.4606 22 C16 -3.9360 -0.2351 5.0148 C.2 1 <0> -0.2204 23 C17 -3.3835 0.1755 3.8840 C.2 1 <0> -0.0739 24 C18 -1.9284 0.5524 3.7543 C.3 1 <0> -0.0469 25 H5 -1.8834 1.6160 3.5200 H 1 <0> 0.1108 26 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0549 27 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0603 28 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0591 29 H9 -1.9637 -0.2573 -0.8263 H 1 <0> 0.0690 30 H10 -1.3994 -1.6228 0.1759 H 1 <0> 0.0641 31 H11 -2.1277 1.1748 1.1701 H 1 <0> 0.0716 32 H12 -3.0904 -0.2966 1.4076 H 1 <0> 0.0667 33 H13 2.4023 0.8700 1.0534 H 1 <0> 0.0714 34 H14 2.8925 -0.7951 1.5079 H 1 <0> 0.0668 35 H15 2.9464 0.1331 -1.1152 H 1 <0> 0.0730 36 H16 2.6973 -1.5857 -0.6950 H 1 <0> 0.0672 37 H17 1.3325 0.1496 -3.0125 H 1 <0> 0.3758 38 H18 0.8142 -1.2362 3.9149 H 1 <0> 0.0668 39 H19 1.9806 0.0761 3.6258 H 1 <0> 0.0740 40 H20 0.8223 0.2668 5.8533 H 1 <0> 0.0804 41 H21 0.5277 1.6741 4.7985 H 1 <0> 0.0847 42 H22 -1.0484 -0.1771 7.0094 H 1 <0> 0.1359 43 H23 -4.9865 -0.4839 5.0447 H 1 <0> 0.1380 44 H24 -4.0119 0.2424 3.0082 H 1 <0> 0.1293 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 2 44 22 43 1 45 23 24 1 46 23 44 1 47 24 25 1 @MOLECULE ZINC04262032 15 15 0 0 0 SMALL USER_CHARGES (2R)-tetrahydrofuran-2-carboxylic acid @ATOM 1 C1 1.5533 2.4023 1.3328 C.3 1 <0> -0.1546 2 C2 1.4292 1.6295 -0.0028 C.3 1 <0> -0.1301 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0319 4 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0652 5 O1 -0.6389 1.5595 1.2120 O.3 1 <0> -0.3568 6 C4 0.4130 1.7778 2.1766 C.3 1 <0> 0.0414 7 C5 -0.7612 1.5946 -1.1969 C.2 1 <0> 0.4661 8 O2 -1.7005 2.3410 -1.0539 O.co2 1 <0> -0.6205 9 H2 2.5233 2.2237 1.7969 H 1 <0> 0.0715 10 H3 1.3863 3.4689 1.1820 H 1 <0> 0.0729 11 H4 2.1460 0.8090 -0.0369 H 1 <0> 0.0674 12 H5 1.5770 2.3019 -0.8479 H 1 <0> 0.0782 13 H6 0.7335 0.8329 2.6154 H 1 <0> 0.0500 14 H7 0.0873 2.4695 2.9534 H 1 <0> 0.0833 15 O3 -0.3845 1.2185 -2.4292 O.co2 1 <0> -0.7658 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 1 12 6 13 1 13 6 14 1 14 7 8 2 15 7 15 1 @MOLECULE ZINC13435056 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3249 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2102 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5273 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6535 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5095 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6165 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4985 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8248 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2816 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1132 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1917 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0841 13 H2 6.0965 3.1131 0.8604 H 1 <0> 0.0859 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0910 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1062 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3317 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1289 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7580 19 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2930 20 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1070 21 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1195 22 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0979 23 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.3473 24 O7 7.0112 3.9064 -7.2383 O.2 1 <0> -1.1171 25 O8 8.8851 2.2245 -7.3960 O.3 1 <0> -1.1411 26 O9 6.4775 1.4851 -7.9381 O.3 1 <0> -1.1051 27 P3 5.9990 1.5456 -9.4741 P.3 1 <0> 2.2222 28 O10 5.6557 3.0256 -9.8563 O.2 1 <0> -1.1979 29 O11 7.1483 1.0203 -10.4002 O.3 1 <0> -1.2120 30 O12 4.7273 0.6497 -9.6607 O.3 1 <0> -1.2135 31 O13 6.7901 1.2717 1.5401 O.3 1 <0> -0.5415 32 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1507 33 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1751 34 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4092 35 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4081 36 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0855 37 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1041 38 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0536 39 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0634 40 H12 6.7945 1.4647 2.4876 H 1 <0> 0.3718 @BOND 1 1 7 1 2 1 2 2 3 1 32 1 4 2 3 1 5 2 33 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 36 1 19 11 37 1 20 12 13 1 21 12 14 1 22 12 31 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 26 27 1 38 27 28 2 39 27 29 1 40 27 30 1 41 31 40 1 @MOLECULE ZINC00083665 24 24 0 0 0 SMALL USER_CHARGES 2-[(3-methylbenzoyl)amino]acetic acid @ATOM 1 C1 -2.5138 0.9722 0.0197 C.3 1 <0> -0.1118 2 C2 -1.2220 1.7483 0.0173 C.ar 1 <0> -0.1006 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1026 4 C4 1.1777 1.7807 0.0004 C.ar 1 <0> -0.1237 5 C5 1.1660 3.1604 0.0070 C.ar 1 <0> -0.0910 6 C6 -0.0502 3.8447 0.0218 C.ar 1 <0> -0.1208 7 C7 -1.2477 3.1274 0.0299 C.ar 1 <0> -0.0641 8 C8 -0.0702 5.3230 0.0294 C.2 1 <0> 0.5456 9 O1 -1.1310 5.9164 0.0424 O.2 1 <0> -0.5538 10 N1 1.0877 6.0127 0.0221 N.am 1 <0> -0.6980 11 C9 1.0678 7.4776 0.0297 C.3 1 <0> 0.0750 12 C10 2.4816 7.9992 0.0191 C.2 1 <0> 0.4597 13 O2 3.4105 7.2266 0.0065 O.co2 1 <0> -0.6361 14 H1 -2.8201 0.7798 1.0480 H 1 <0> 0.0698 15 H2 -3.2861 1.5505 -0.4873 H 1 <0> 0.0674 16 H3 -2.3694 0.0248 -0.4996 H 1 <0> 0.0655 17 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1233 18 H5 2.1182 1.2499 -0.0111 H 1 <0> 0.1280 19 H6 2.0960 3.7096 0.0003 H 1 <0> 0.1318 20 H7 -2.1922 3.6510 0.0417 H 1 <0> 0.1345 21 H8 1.9342 5.5392 0.0118 H 1 <0> 0.4071 22 H9 0.5408 7.8384 -0.8536 H 1 <0> 0.0753 23 H10 0.5574 7.8294 0.9262 H 1 <0> 0.0753 24 O3 2.7089 9.3221 0.0236 O.co2 1 <0> -0.7556 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 18 1 11 5 6 ar 12 5 19 1 13 6 7 ar 14 6 8 1 15 7 20 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 21 1 20 11 12 1 21 11 22 1 22 11 23 1 23 12 13 2 24 12 24 1 @MOLECULE ZINC04556853 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1298 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0414 3 C3 0.0061 -0.6954 -1.1674 C.2 1 <0> -0.2669 4 C4 0.0259 -2.1051 -1.1488 C.2 1 <0> 0.5122 5 O1 0.0297 -2.7124 -2.2045 O.2 1 <0> -0.4644 6 O2 0.0411 -2.7950 0.0025 O.3 1 <0> -0.2714 7 C5 0.0380 -2.1693 1.1991 C.ar 1 <0> 0.1856 8 C6 0.0243 -0.7629 1.2543 C.ar 1 <0> -0.1866 9 C7 0.0261 -0.1105 2.4922 C.ar 1 <0> -0.0151 10 C8 0.0465 -0.8421 3.6444 C.ar 1 <0> -0.2007 11 C9 0.0655 -2.2344 3.5961 C.ar 1 <0> 0.1853 12 C10 0.0533 -2.8969 2.3791 C.ar 1 <0> -0.1723 13 O3 0.0862 -2.9478 4.7507 O.3 1 <0> -0.3228 14 C11 0.0871 -2.2057 5.9719 C.3 1 <0> 0.2118 15 H1 -0.7642 -1.5251 5.9843 H 1 <0> 0.1196 16 C12 -0.0138 -3.1709 7.1560 C.3 1 <0> 0.0677 17 H2 -0.9156 -3.7752 7.0576 H 1 <0> 0.0788 18 C13 1.2158 -4.0843 7.1662 C.3 1 <0> 0.0807 19 H3 1.2294 -4.6877 6.2585 H 1 <0> 0.0864 20 C14 2.4794 -3.2206 7.2263 C.3 1 <0> 0.0927 21 H4 3.3606 -3.8603 7.1782 H 1 <0> 0.0735 22 C15 2.4839 -2.2534 6.0395 C.3 1 <0> 0.1033 23 H5 2.5146 -2.8201 5.1089 H 1 <0> 0.0849 24 O4 1.2989 -1.4551 6.0725 O.3 1 <0> -0.3480 25 C16 3.7130 -1.3463 6.1253 C.3 1 <0> 0.0894 26 O5 3.7801 -0.5236 4.9588 O.3 1 <0> -0.5672 27 O6 2.4935 -2.4794 8.4479 O.3 1 <0> -0.5326 28 O7 1.1655 -4.9410 8.3089 O.3 1 <0> -0.5513 29 O8 -0.0679 -2.4273 8.3750 O.3 1 <0> -0.5131 30 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0926 31 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0849 32 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0811 33 H9 -0.0061 -0.1665 -2.1090 H 1 <0> 0.1631 34 H10 0.0118 0.9686 2.5359 H 1 <0> 0.1440 35 H11 0.0483 -0.3384 4.5997 H 1 <0> 0.1472 36 H12 0.0678 -3.9764 2.3498 H 1 <0> 0.1515 37 H13 3.6379 -0.7154 7.0110 H 1 <0> 0.0689 38 H14 4.6125 -1.9584 6.1904 H 1 <0> 0.0627 39 H15 4.5366 0.0786 4.9452 H 1 <0> 0.3833 40 H16 2.4872 -3.0305 9.2425 H 1 <0> 0.3855 41 H17 0.3860 -5.5125 8.3379 H 1 <0> 0.3865 42 H18 -0.8211 -1.8238 8.4345 H 1 <0> 0.3775 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 9 34 1 17 10 11 ar 18 10 35 1 19 11 12 ar 20 11 13 1 21 12 36 1 22 13 14 1 23 14 15 1 24 14 24 1 25 14 16 1 26 16 17 1 27 16 18 1 28 16 29 1 29 18 19 1 30 18 20 1 31 18 28 1 32 20 21 1 33 20 22 1 34 20 27 1 35 22 23 1 36 22 24 1 37 22 25 1 38 25 26 1 39 25 37 1 40 25 38 1 41 26 39 1 42 27 40 1 43 28 41 1 44 29 42 1 @MOLECULE ZINC25723415 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1341 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0576 3 C3 -1.4158 -0.5376 0.0743 C.3 1 <0> -0.1029 4 C4 -2.0776 0.1004 1.3058 C.3 1 <0> -0.1231 5 C5 -1.2987 -0.1970 2.5836 C.3 1 <0> -0.0649 6 H1 -1.3515 -1.2658 2.7907 H 1 <0> 0.0729 7 C6 0.1752 0.2165 2.4630 C.3 1 <0> -0.0778 8 H2 0.2494 1.2951 2.3243 H 1 <0> 0.0909 9 C7 0.7514 -0.5272 1.2569 C.3 1 <0> -0.0832 10 H3 0.6125 -1.6031 1.3628 H 1 <0> 0.0781 11 C8 2.2067 -0.1924 0.9110 C.3 1 <0> -0.1131 12 C9 2.3039 -0.5736 -0.5914 C.3 1 <0> -0.1573 13 C10 0.8625 -0.5030 -1.1542 C.3 1 <0> 0.1103 14 H4 0.5320 -1.4921 -1.4715 H 1 <0> 0.0569 15 O1 0.8024 0.4146 -2.2480 O.3 1 <0> -0.5599 16 C11 0.9157 -0.1993 3.7375 C.3 1 <0> -0.1142 17 C12 0.3625 0.5958 4.9221 C.3 1 <0> -0.0974 18 C13 -1.1396 0.3896 4.9907 C.2 1 <0> -0.0147 19 C14 -1.6676 0.0666 6.1711 C.2 1 <0> -0.2434 20 C15 -3.1159 -0.1282 6.2982 C.2 1 <0> 0.3583 21 O2 -3.5964 -0.7746 7.2056 O.2 1 <0> -0.4459 22 C16 -3.9807 0.5207 5.2350 C.3 1 <0> 0.0633 23 H5 -3.9630 1.6041 5.3535 H 1 <0> 0.0908 24 C17 -3.3979 0.1372 3.8755 C.3 1 <0> -0.0993 25 C18 -1.9353 0.5692 3.7501 C.3 1 <0> -0.0274 26 C19 -1.9191 2.0586 3.4006 C.3 1 <0> -0.1526 27 O3 -5.3230 0.0424 5.3421 O.3 1 <0> -0.5482 28 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0540 29 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0598 30 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0607 31 H9 -1.9632 -0.2607 -0.8268 H 1 <0> 0.0679 32 H10 -1.3995 -1.6222 0.1815 H 1 <0> 0.0628 33 H11 -2.1276 1.1799 1.1632 H 1 <0> 0.0762 34 H12 -3.0901 -0.2904 1.4077 H 1 <0> 0.0665 35 H13 2.4020 0.8706 1.0526 H 1 <0> 0.0709 36 H14 2.8929 -0.7943 1.5068 H 1 <0> 0.0661 37 H15 2.9456 0.1342 -1.1162 H 1 <0> 0.0726 38 H16 2.6974 -1.5847 -0.6961 H 1 <0> 0.0667 39 H17 1.3308 0.1496 -3.0133 H 1 <0> 0.3753 40 H18 0.7681 -1.2649 3.9134 H 1 <0> 0.0663 41 H19 1.9798 0.0081 3.6247 H 1 <0> 0.0731 42 H20 0.8223 0.2433 5.8454 H 1 <0> 0.0788 43 H21 0.5800 1.6550 4.7846 H 1 <0> 0.0860 44 H22 -1.0291 -0.0513 7.0341 H 1 <0> 0.1372 45 H23 -3.4588 -0.9444 3.7551 H 1 <0> 0.0768 46 H24 -3.9842 0.6143 3.0902 H 1 <0> 0.0917 47 H25 -2.4886 2.2234 2.4859 H 1 <0> 0.0727 48 H26 -2.3671 2.6278 4.2151 H 1 <0> 0.0585 49 H27 -0.8900 2.3857 3.2518 H 1 <0> 0.0670 50 H28 -5.7394 0.2269 6.1952 H 1 <0> 0.3878 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 14 1 29 13 15 1 30 15 39 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 42 1 36 17 43 1 37 18 25 1 38 18 19 2 39 19 20 1 40 19 44 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 24 1 45 22 27 1 46 24 25 1 47 24 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 @MOLECULE ZINC00901039 9 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0583 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> -0.0305 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4975 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1815 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5724 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4209 7 H2 -0.8922 1.9965 0.0253 H 1 <0> 0.1774 8 H3 1.6079 2.7966 0.0017 H 1 <0> 0.1705 9 H4 1.6529 -1.4057 -0.0218 H 1 <0> 0.2084 @BOND 1 1 5 1 2 1 2 2 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 4 5 1 8 4 9 1 9 5 6 1 @MOLECULE ZINC13520876 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1209 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1179 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1152 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0814 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1127 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1176 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0893 8 C8 4.1644 -0.9594 1.3773 C.2 1 <0> 0.1183 9 N1 4.4345 -2.1502 1.7599 N.2 1 <0> -0.3349 10 O1 4.3074 -3.2309 0.8538 O.3 1 <0> -0.4176 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1227 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1240 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1248 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1202 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1228 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0937 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0966 18 H8 4.2614 -0.1352 2.0684 H 1 <0> 0.1805 19 H9 4.5331 -4.0911 1.2335 H 1 <0> 0.4038 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 18 1 18 9 10 1 19 10 19 1 @MOLECULE ZINC01529567 21 20 0 0 0 SMALL USER_CHARGES 2-amino-4-methylsulfinyl-butanoic acid @ATOM 1 C1 1.4857 3.9568 0.0091 C.3 1 <0> -0.4953 2 S1 1.6831 2.1537 -0.0024 S.o 1 <0> 1.2633 3 O1 2.3259 1.7553 -1.2055 O.2 1 <0> -0.8325 4 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.4799 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1091 6 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0111 7 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1365 8 C5 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4553 9 O2 -1.5496 -2.7290 0.8606 O.co2 1 <0> -0.6147 10 H2 0.9439 4.2573 0.9059 H 1 <0> 0.1128 11 H3 2.4677 4.4299 0.0023 H 1 <0> 0.1103 12 H4 0.9269 4.2668 -0.8739 H 1 <0> 0.0817 13 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0986 14 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.1078 15 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.1157 16 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0962 17 H9 -3.0520 -0.4429 1.2817 H 1 <0> 0.4343 18 H10 -1.5891 -0.5493 2.0657 H 1 <0> 0.4355 19 O3 -1.2519 -2.6005 -1.3253 O.co2 1 <0> -0.6993 20 N1 -2.0808 -0.1356 1.2753 N.4 1 <0> -0.6255 21 H11 -2.0525 0.8872 1.3613 H 1 <0> 0.4190 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 8 1 15 6 20 1 16 8 9 2 17 8 19 1 18 17 20 1 19 18 20 1 20 20 21 1 @MOLECULE ZINC03111988 23 23 0 0 0 SMALL USER_CHARGES (2R)-2-phenyl-2-ureido-acetic acid @ATOM 1 C1 -1.9533 7.5768 -1.6490 C.ar 1 <0> -0.1342 2 C2 -3.0901 6.8466 -1.9410 C.ar 1 <0> -0.1200 3 C3 -3.2620 5.5878 -1.3962 C.ar 1 <0> -0.0971 4 C4 -2.2967 5.0589 -0.5600 C.ar 1 <0> -0.0476 5 C5 -1.1621 5.7910 -0.2641 C.ar 1 <0> -0.1186 6 C6 -0.9881 7.0480 -0.8124 C.ar 1 <0> -0.1214 7 C7 -2.4841 3.6866 0.0339 C.3 1 <0> 0.1510 8 H1 -3.2150 3.1325 -0.5551 H 1 <0> 0.0981 9 C8 -2.9763 3.8160 1.4524 C.2 1 <0> 0.4651 10 O1 -2.3258 3.3579 2.3617 O.co2 1 <0> -0.6239 11 N1 -1.2056 2.9714 0.0239 N.am 1 <0> -0.7151 12 C9 -1.1873 1.6238 0.0165 C.2 1 <0> 0.7107 13 O2 -2.2319 1.0016 0.0181 O.2 1 <0> -0.5965 14 N2 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8730 15 H2 -1.8189 8.5602 -2.0746 H 1 <0> 0.1158 16 H3 -3.8441 7.2597 -2.5946 H 1 <0> 0.1189 17 H4 -4.1504 5.0175 -1.6242 H 1 <0> 0.1235 18 H5 -0.4100 5.3795 0.3927 H 1 <0> 0.1171 19 H6 -0.0998 7.6183 -0.5845 H 1 <0> 0.1173 20 H7 -0.3722 3.4678 0.0227 H 1 <0> 0.3885 21 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4086 22 H9 0.8223 1.4622 0.0021 H 1 <0> 0.3912 23 O3 -4.1372 4.4403 1.7056 O.co2 1 <0> -0.7583 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 23 1 18 11 12 am 19 11 20 1 20 12 13 2 21 12 14 am 22 14 21 1 23 14 22 1 @MOLECULE ZINC05004611 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0385 1.2451 -1.0589 C.ar 1 <0> -0.0504 2 C2 1.1726 2.0184 -1.1880 C.ar 1 <0> -0.1321 3 C3 2.3198 1.6976 -0.4765 C.ar 1 <0> 0.1128 4 C4 2.3312 0.5920 0.3727 C.ar 1 <0> 0.0776 5 C5 1.1988 -0.1875 0.5072 C.ar 1 <0> -0.0803 6 C6 0.0426 0.1355 -0.2096 C.ar 1 <0> -0.0558 7 C7 -1.1692 -0.6930 -0.0701 C.2 1 <0> 0.2065 8 C8 -2.3648 -0.0757 0.1444 C.2 1 <0> -0.0878 9 C9 -3.5400 -0.8591 0.2808 C.2 1 <0> 0.4125 10 O1 -4.6286 -0.3413 0.4733 O.2 1 <0> -0.4478 11 C10 -3.3954 -2.3202 0.1807 C.ar 1 <0> -0.2619 12 C11 -4.5028 -3.1701 0.3027 C.ar 1 <0> 0.2215 13 C12 -4.3259 -4.5372 0.2023 C.ar 1 <0> -0.2037 14 C13 -3.0572 -5.0635 -0.0179 C.ar 1 <0> 0.1964 15 C14 -1.9574 -4.2291 -0.1392 C.ar 1 <0> -0.1800 16 C15 -2.1145 -2.8547 -0.0423 C.ar 1 <0> 0.1811 17 O2 -1.0542 -2.0288 -0.1645 O.3 1 <0> -0.2018 18 O3 -2.8948 -6.4079 -0.1144 O.3 1 <0> -0.4862 19 O4 -5.7396 -2.6548 0.5184 O.3 1 <0> -0.4721 20 O5 -2.4312 1.2810 0.2275 O.3 1 <0> -0.2704 21 C16 -2.8019 1.8362 1.4910 C.3 1 <0> 0.2215 22 H1 -3.6900 1.3270 1.8653 H 1 <0> 0.0700 23 C17 -3.1009 3.3284 1.3250 C.3 1 <0> 0.0700 24 H2 -3.9480 3.4575 0.6514 H 1 <0> 0.0724 25 C18 -3.4387 3.9288 2.6931 C.3 1 <0> 0.0801 26 H3 -4.3420 3.4604 3.0839 H 1 <0> 0.0791 27 C19 -2.2726 3.6727 3.6528 C.3 1 <0> 0.0927 28 H4 -2.5273 4.0480 4.6439 H 1 <0> 0.0734 29 C20 -2.0056 2.1672 3.7289 C.3 1 <0> 0.1123 30 H5 -2.8832 1.6624 4.1326 H 1 <0> 0.0777 31 O6 -1.7287 1.6669 2.4192 O.3 1 <0> -0.3654 32 C21 -0.8036 1.9075 4.6392 C.3 1 <0> 0.0918 33 O7 -0.6260 0.4991 4.8034 O.3 1 <0> -0.5677 34 O8 -1.1044 4.3425 3.1743 O.3 1 <0> -0.5288 35 O9 -3.6495 5.3358 2.5589 O.3 1 <0> -0.5470 36 O10 -1.9548 3.9876 0.7827 O.3 1 <0> -0.5204 37 O11 3.4575 0.2807 1.0684 O.3 1 <0> -0.4842 38 O12 3.4350 2.4626 -0.6081 O.3 1 <0> -0.4872 39 H6 -0.8544 1.4994 -1.6108 H 1 <0> 0.1393 40 H7 1.1681 2.8758 -1.8447 H 1 <0> 0.1430 41 H8 1.2066 -1.0447 1.1641 H 1 <0> 0.1390 42 H9 -5.1747 -5.1985 0.2953 H 1 <0> 0.1517 43 H10 -0.9772 -4.6495 -0.3093 H 1 <0> 0.1561 44 H11 -2.9797 -6.7507 -1.0146 H 1 <0> 0.4048 45 H12 -6.2305 -2.4582 -0.2913 H 1 <0> 0.4033 46 H13 0.0919 2.3367 4.1899 H 1 <0> 0.0676 47 H14 -0.9784 2.3675 5.6118 H 1 <0> 0.0631 48 H15 0.1202 0.2603 5.3703 H 1 <0> 0.3824 49 H16 -1.2046 5.3012 3.0971 H 1 <0> 0.3842 50 H17 -4.3711 5.5699 1.9593 H 1 <0> 0.3870 51 H18 -1.6820 3.6538 -0.0828 H 1 <0> 0.3769 52 H19 3.5116 0.7010 1.9376 H 1 <0> 0.3894 53 H20 3.4864 3.1946 0.0217 H 1 <0> 0.3938 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC00156947 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.2852 -5.8543 -1.1134 C.ar 1 <0> -0.0180 2 C2 2.1481 -4.4819 -1.0359 C.ar 1 <0> -0.1481 3 C3 1.4972 -3.9111 0.0482 C.ar 1 <0> 0.1788 4 C4 0.9903 -4.7203 1.0546 C.ar 1 <0> -0.1859 5 C5 1.1253 -6.0925 0.9698 C.ar 1 <0> -0.0123 6 C6 1.7744 -6.6589 -0.1116 C.ar 1 <0> -0.0801 7 N1 1.9231 -8.1290 -0.1969 N.pl3 1 <0> 0.0333 8 O1 2.4950 -8.6291 -1.1489 O.2 1 <0> -0.1633 9 O2 1.4736 -8.8388 0.6850 O.3 1 <0> -0.1633 10 O3 1.3615 -2.5612 0.1270 O.3 1 <0> -0.3103 11 C7 0.6802 -2.0433 1.2714 C.3 1 <0> 0.2103 12 H1 1.1617 -2.4100 2.1779 H 1 <0> 0.1215 13 C8 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0664 14 H2 0.2488 -0.1186 2.1413 H 1 <0> 0.1053 15 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0838 16 H3 0.5148 -0.3569 -0.8928 H 1 <0> 0.0819 17 C10 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.0898 18 H4 -1.9452 -0.2240 -0.8980 H 1 <0> 0.0859 19 C11 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.1001 20 H5 -0.9110 -2.4603 -0.8046 H 1 <0> 0.0889 21 O4 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3532 22 C12 -2.8345 -2.6015 0.1554 C.3 1 <0> 0.0884 23 O5 -2.8110 -4.0294 0.1043 O.3 1 <0> -0.5677 24 O6 -2.1269 -0.0179 1.1503 O.3 1 <0> -0.5488 25 O7 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5581 26 O8 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5501 27 H6 2.7920 -6.2991 -1.9569 H 1 <0> 0.1607 28 H7 2.5469 -3.8538 -1.8188 H 1 <0> 0.1548 29 H8 0.4868 -4.2780 1.9016 H 1 <0> 0.1562 30 H9 0.7269 -6.7231 1.7509 H 1 <0> 0.1566 31 H10 -3.2972 -2.2789 1.0881 H 1 <0> 0.0698 32 H11 -3.4091 -2.2172 -0.6873 H 1 <0> 0.0656 33 H12 -3.6860 -4.4389 0.1452 H 1 <0> 0.3859 34 H13 -2.1805 0.9474 1.1721 H 1 <0> 0.3905 35 H14 0.8606 1.8301 0.0037 H 1 <0> 0.3956 36 H15 2.6187 -0.3707 1.9724 H 1 <0> 0.3888 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC02037878 24 23 0 0 0 SMALL USER_CHARGES 4-(2-carboxyethylamino)butanoic acid @ATOM 1 C1 -6.2047 1.4893 0.0396 C.3 1 <0> -0.1273 2 C2 -7.3805 0.5104 0.0398 C.3 1 <0> -0.1569 3 C3 -8.6756 1.2809 0.0502 C.2 1 <0> 0.4579 4 O1 -8.6598 2.4890 0.0566 O.co2 1 <0> -0.6404 5 C4 -4.8898 0.7070 0.0291 C.3 1 <0> -0.0062 6 C5 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0136 7 C6 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1902 8 C7 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4657 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6317 10 H1 -6.2500 2.1118 0.9332 H 1 <0> 0.0831 11 H2 -6.2584 2.1215 -0.8467 H 1 <0> 0.0831 12 H3 -7.3352 -0.1121 -0.8538 H 1 <0> 0.0738 13 H4 -7.3268 -0.1218 0.9261 H 1 <0> 0.0737 14 H5 -4.8445 0.0845 -0.8645 H 1 <0> 0.1241 15 H6 -4.8361 0.0749 0.9154 H 1 <0> 0.1240 16 H7 -2.4168 0.3088 -0.8748 H 1 <0> 0.1277 17 H8 -2.4084 0.2992 0.9051 H 1 <0> 0.1277 18 H9 -1.3915 2.5607 0.9126 H 1 <0> 0.0870 19 H10 -1.4000 2.5704 -0.8673 H 1 <0> 0.0871 20 O3 -9.8467 0.6250 0.0521 O.co2 1 <0> -0.7625 21 N1 -3.7618 1.6576 0.0289 N.4 1 <0> -0.5185 22 H11 -3.8123 2.2434 0.8706 H 1 <0> 0.4261 23 H12 -3.8203 2.2523 -0.8060 H 1 <0> 0.4261 24 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7470 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 20 1 10 5 14 1 11 5 15 1 12 5 21 1 13 6 7 1 14 6 16 1 15 6 17 1 16 6 21 1 17 7 8 1 18 7 18 1 19 7 19 1 20 8 9 2 21 8 24 1 22 21 22 1 23 21 23 1 @MOLECULE ZINC03111987 23 23 0 0 0 SMALL USER_CHARGES (2S)-2-phenyl-2-ureido-acetic acid @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1345 2 C2 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1198 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0974 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0472 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1192 6 C6 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1210 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1510 8 H1 0.9692 -0.3523 -0.3606 H 1 <0> 0.0981 9 C8 -0.2244 -0.5172 1.4007 C.2 1 <0> 0.4651 10 O1 -1.1737 -1.2261 1.6378 O.co2 1 <0> -0.6239 11 N1 -1.0577 -0.5020 -0.8784 N.am 1 <0> -0.7151 12 C9 -0.9460 -1.7194 -1.4457 C.2 1 <0> 0.7107 13 O2 0.0343 -2.4045 -1.2267 O.2 1 <0> -0.5965 14 N2 -1.9210 -2.1775 -2.2556 N.am 1 <0> -0.8730 15 H2 -0.0705 5.3471 0.0318 H 1 <0> 0.1158 16 H3 2.0784 4.1450 0.0052 H 1 <0> 0.1189 17 H4 2.1118 1.6830 -0.0087 H 1 <0> 0.1235 18 H5 -2.1527 1.6249 0.0211 H 1 <0> 0.1170 19 H6 -2.1860 4.0870 0.0436 H 1 <0> 0.1173 20 H7 -1.8398 0.0446 -1.0531 H 1 <0> 0.3885 21 H8 -2.7031 -1.6310 -2.4303 H 1 <0> 0.3912 22 H9 -1.8406 -3.0537 -2.6639 H 1 <0> 0.4086 23 O3 0.6284 -0.1867 2.3832 O.co2 1 <0> -0.7583 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 23 1 18 11 12 am 19 11 20 1 20 12 13 2 21 12 14 am 22 14 21 1 23 14 22 1 @MOLECULE ZINC04349359 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4706 0.9066 0.6634 C.ar 1 <0> -0.0636 2 C2 1.6815 1.5589 0.5666 C.ar 1 <0> -0.1431 3 C3 2.5738 1.2263 -0.4424 C.ar 1 <0> 0.1068 4 C4 2.2507 0.2306 -1.3632 C.ar 1 <0> 0.0811 5 C5 1.0394 -0.4273 -1.2727 C.ar 1 <0> -0.0621 6 C6 0.1400 -0.0923 -0.2560 C.ar 1 <0> -0.0619 7 C7 -1.1544 -0.7912 -0.1544 C.2 1 <0> 0.1912 8 C8 -2.2873 -0.0529 0.0130 C.2 1 <0> -0.0754 9 C9 -3.5406 -0.7107 0.1124 C.2 1 <0> 0.4123 10 O1 -4.5764 -0.0824 0.2624 O.2 1 <0> -0.4464 11 C10 -3.5430 -2.1798 0.0272 C.ar 1 <0> -0.2627 12 C11 -4.7352 -2.9109 0.1151 C.ar 1 <0> 0.2227 13 C12 -4.6959 -4.2899 0.0301 C.ar 1 <0> -0.2044 14 C13 -3.4809 -4.9452 -0.1410 C.ar 1 <0> 0.1968 15 C14 -2.2978 -4.2288 -0.2284 C.ar 1 <0> -0.1814 16 C15 -2.3166 -2.8446 -0.1462 C.ar 1 <0> 0.1826 17 O2 -1.1737 -2.1327 -0.2359 O.3 1 <0> -0.2015 18 O3 -3.4538 -6.3001 -0.2229 O.3 1 <0> -0.4866 19 O4 -5.9195 -2.2698 0.2830 O.3 1 <0> -0.4719 20 O5 -2.2172 1.3043 0.0848 O.3 1 <0> -0.3074 21 C16 -2.9056 2.0438 -0.9259 C.3 1 <0> 0.2096 22 H1 -3.9069 1.6339 -1.0578 H 1 <0> 0.1181 23 C17 -3.0064 3.5122 -0.5046 C.3 1 <0> 0.0698 24 H2 -3.5160 3.5812 0.4564 H 1 <0> 0.0758 25 C18 -1.5964 4.0974 -0.3796 C.3 1 <0> 0.0836 26 H3 -1.0524 3.5731 0.4061 H 1 <0> 0.0821 27 C19 -0.8635 3.9243 -1.7134 C.3 1 <0> 0.0937 28 H4 0.1595 4.2881 -1.6169 H 1 <0> 0.0680 29 C20 -0.8454 2.4400 -2.0880 C.3 1 <0> 0.0950 30 H5 -0.2934 1.8811 -1.3323 H 1 <0> 0.0927 31 O6 -2.1866 1.9510 -2.1573 O.3 1 <0> -0.3504 32 C21 -0.1674 2.2652 -3.4484 C.3 1 <0> 0.0920 33 O7 -0.0460 0.8726 -3.7447 O.3 1 <0> -0.5625 34 O8 -1.5402 4.6663 -2.7300 O.3 1 <0> -0.5322 35 O9 -1.6824 5.4866 -0.0562 O.3 1 <0> -0.5522 36 O10 -3.7420 4.2418 -1.4888 O.3 1 <0> -0.5155 37 O11 3.1279 -0.0926 -2.3509 O.3 1 <0> -0.4805 38 O12 3.7654 1.8729 -0.5337 O.3 1 <0> -0.4851 39 H6 -0.2203 1.1647 1.4523 H 1 <0> 0.1420 40 H7 1.9358 2.3309 1.2778 H 1 <0> 0.1438 41 H8 0.7876 -1.1983 -1.9858 H 1 <0> 0.1434 42 H9 -5.6107 -4.8600 0.0970 H 1 <0> 0.1517 43 H10 -1.3606 -4.7489 -0.3605 H 1 <0> 0.1554 44 H11 -3.5419 -6.6416 -1.1233 H 1 <0> 0.4049 45 H12 -6.3591 -2.0324 -0.5450 H 1 <0> 0.4036 46 H13 -0.7679 2.7496 -4.2184 H 1 <0> 0.0639 47 H14 0.8234 2.7187 -3.4215 H 1 <0> 0.0578 48 H15 0.3761 0.6867 -4.5946 H 1 <0> 0.3800 49 H16 -1.5926 5.6159 -2.5549 H 1 <0> 0.3829 50 H17 -2.1412 5.6693 0.7752 H 1 <0> 0.3847 51 H18 -4.6681 3.9742 -1.5661 H 1 <0> 0.3767 52 H19 3.7505 -0.7923 -2.1105 H 1 <0> 0.3889 53 H20 4.4794 1.4541 -0.0340 H 1 <0> 0.3933 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC05004612 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2017 -0.1787 0.5050 C.ar 1 <0> -0.0604 2 C2 2.3318 0.5998 0.3717 C.ar 1 <0> -0.1351 3 C3 2.3238 1.7015 -0.4717 C.ar 1 <0> 0.1104 4 C4 1.1733 2.0264 -1.1889 C.ar 1 <0> 0.0779 5 C5 0.0373 1.2512 -1.0605 C.ar 1 <0> -0.0702 6 C6 0.0450 0.1410 -0.2107 C.ar 1 <0> -0.0555 7 C7 -1.1648 -0.6903 -0.0697 C.2 1 <0> 0.2018 8 C8 -2.3617 -0.0756 0.1452 C.2 1 <0> -0.0851 9 C9 -3.5350 -0.8617 0.2830 C.2 1 <0> 0.4099 10 O1 -4.6246 -0.3462 0.4760 O.2 1 <0> -0.4411 11 C10 -3.3871 -2.3224 0.1838 C.ar 1 <0> -0.2614 12 C11 -4.4923 -3.1749 0.3072 C.ar 1 <0> 0.2220 13 C12 -4.3123 -4.5416 0.2076 C.ar 1 <0> -0.2039 14 C13 -3.0426 -5.0651 -0.0131 C.ar 1 <0> 0.1957 15 C14 -1.9448 -4.2282 -0.1358 C.ar 1 <0> -0.1804 16 C15 -2.1051 -2.8541 -0.0397 C.ar 1 <0> 0.1809 17 O2 -1.0468 -2.0259 -0.1633 O.3 1 <0> -0.2022 18 O3 -2.8771 -6.4092 -0.1089 O.3 1 <0> -0.4864 19 O4 -5.7302 -2.6623 0.5235 O.3 1 <0> -0.4719 20 O5 -2.4312 1.2810 0.2275 O.3 1 <0> -0.2719 21 C16 -2.8019 1.8362 1.4910 C.3 1 <0> 0.2251 22 H1 -3.6900 1.3270 1.8653 H 1 <0> 0.0741 23 C17 -3.1009 3.3284 1.3250 C.3 1 <0> 0.0668 24 H2 -2.2263 3.8314 0.9124 H 1 <0> 0.0894 25 C18 -3.4387 3.9288 2.6931 C.3 1 <0> 0.0863 26 H3 -4.3420 3.4604 3.0839 H 1 <0> 0.0751 27 C19 -2.2726 3.6727 3.6528 C.3 1 <0> 0.0880 28 H4 -2.5273 4.0480 4.6439 H 1 <0> 0.0853 29 C20 -2.0056 2.1672 3.7289 C.3 1 <0> 0.1105 30 H5 -2.8832 1.6624 4.1326 H 1 <0> 0.0830 31 O6 -1.7287 1.6669 2.4192 O.3 1 <0> -0.3707 32 C21 -0.8036 1.9075 4.6392 C.3 1 <0> 0.0904 33 O7 -0.6260 0.4991 4.8034 O.3 1 <0> -0.5670 34 O8 -1.1044 4.3425 3.1743 O.3 1 <0> -0.5439 35 O9 -3.6495 5.3358 2.5589 O.3 1 <0> -0.5544 36 O10 -4.2106 3.4977 0.4407 O.3 1 <0> -0.5555 37 O11 1.1694 3.1070 -2.0146 O.3 1 <0> -0.4816 38 O12 3.4400 2.4659 -0.5987 O.3 1 <0> -0.4851 39 H6 1.2120 -1.0380 1.1591 H 1 <0> 0.1376 40 H7 3.2252 0.3518 0.9254 H 1 <0> 0.1418 41 H8 -0.8549 1.5022 -1.6150 H 1 <0> 0.1424 42 H9 -5.1595 -5.2048 0.3017 H 1 <0> 0.1516 43 H10 -0.9638 -4.6465 -0.3063 H 1 <0> 0.1557 44 H11 -2.9619 -6.7528 -1.0088 H 1 <0> 0.4045 45 H12 -6.2221 -2.4674 -0.2860 H 1 <0> 0.4036 46 H13 0.0919 2.3367 4.1899 H 1 <0> 0.0695 47 H14 -0.9784 2.3675 5.6118 H 1 <0> 0.0651 48 H15 0.1202 0.2603 5.3703 H 1 <0> 0.3831 49 H16 -1.2046 5.3012 3.0971 H 1 <0> 0.3885 50 H17 -4.3711 5.5699 1.9593 H 1 <0> 0.3954 51 H18 -4.0670 3.1357 -0.4444 H 1 <0> 0.3926 52 H19 1.4408 2.9100 -2.9216 H 1 <0> 0.3882 53 H20 4.0361 2.1777 -1.3035 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC05004613 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2350 0.5940 0.6049 C.ar 1 <0> -0.0626 2 C2 1.4992 1.0759 0.3390 C.ar 1 <0> -0.1432 3 C3 2.2404 0.5479 -0.7084 C.ar 1 <0> 0.1061 4 C4 1.7109 -0.4727 -1.4967 C.ar 1 <0> 0.0802 5 C5 0.4451 -0.9606 -1.2364 C.ar 1 <0> -0.0625 6 C6 -0.3022 -0.4288 -0.1811 C.ar 1 <0> -0.0619 7 C7 -1.6539 -0.9457 0.1015 C.2 1 <0> 0.1880 8 C8 -2.6688 -0.0573 0.2949 C.2 1 <0> -0.0757 9 C9 -3.9754 -0.5390 0.5678 C.2 1 <0> 0.4127 10 O1 -4.9092 0.2267 0.7461 O.2 1 <0> -0.4461 11 C10 -4.1608 -1.9977 0.6268 C.ar 1 <0> -0.2629 12 C11 -5.4167 -2.5606 0.8900 C.ar 1 <0> 0.2226 13 C12 -5.5501 -3.9355 0.9368 C.ar 1 <0> -0.2048 14 C13 -4.4446 -4.7526 0.7244 C.ar 1 <0> 0.1965 15 C14 -3.1994 -4.2030 0.4640 C.ar 1 <0> -0.1818 16 C15 -3.0453 -2.8258 0.4120 C.ar 1 <0> 0.1828 17 O2 -1.8405 -2.2757 0.1533 O.3 1 <0> -0.2019 18 O3 -4.5869 -6.1018 0.7731 O.3 1 <0> -0.4866 19 O4 -6.4939 -1.7617 1.0979 O.3 1 <0> -0.4717 20 O5 -2.4312 1.2810 0.2275 O.3 1 <0> -0.2960 21 C16 -3.1215 2.0121 -0.7879 C.3 1 <0> 0.2101 22 H1 -4.1724 1.7228 -0.7933 H 1 <0> 0.1185 23 C17 -3.0064 3.5122 -0.5046 C.3 1 <0> 0.0691 24 H2 -3.5666 4.0688 -1.2559 H 1 <0> 0.0971 25 C18 -1.5315 3.9222 -0.5579 C.3 1 <0> 0.0865 26 H3 -0.9801 3.4027 0.2258 H 1 <0> 0.0788 27 C19 -0.9567 3.5432 -1.9263 C.3 1 <0> 0.0897 28 H4 0.1067 3.7811 -1.9532 H 1 <0> 0.0798 29 C20 -1.1510 2.0419 -2.1546 C.3 1 <0> 0.0916 30 H5 -0.5987 1.4847 -1.3980 H 1 <0> 0.0975 31 O6 -2.5411 1.7230 -2.0613 O.3 1 <0> -0.3565 32 C21 -0.6333 1.6660 -3.5444 C.3 1 <0> 0.0918 33 O7 -0.7070 0.2489 -3.7130 O.3 1 <0> -0.5614 34 O8 -1.6358 4.2748 -2.9488 O.3 1 <0> -0.5491 35 O9 -1.4205 5.3338 -0.3652 O.3 1 <0> -0.5601 36 O10 -3.5354 3.7952 0.7923 O.3 1 <0> -0.5511 37 O11 2.4405 -0.9877 -2.5224 O.3 1 <0> -0.4807 38 O12 3.4854 1.0271 -0.9666 O.3 1 <0> -0.4854 39 H6 -0.3382 1.0040 1.4233 H 1 <0> 0.1429 40 H7 1.9133 1.8665 0.9472 H 1 <0> 0.1438 41 H8 0.0334 -1.7507 -1.8468 H 1 <0> 0.1433 42 H9 -6.5150 -4.3764 1.1391 H 1 <0> 0.1515 43 H10 -2.3483 -4.8477 0.3014 H 1 <0> 0.1552 44 H11 -4.8038 -6.5054 -0.0785 H 1 <0> 0.4047 45 H12 -6.9821 -1.5422 0.2925 H 1 <0> 0.4033 46 H13 -1.2437 2.1545 -4.3039 H 1 <0> 0.0640 47 H14 0.4022 1.9906 -3.6465 H 1 <0> 0.0597 48 H15 -0.3942 -0.0616 -4.5737 H 1 <0> 0.3809 49 H16 -1.5581 5.2349 -2.8631 H 1 <0> 0.3873 50 H17 -1.7719 5.6441 0.4805 H 1 <0> 0.3937 51 H18 -4.4664 3.5559 0.8982 H 1 <0> 0.3901 52 H19 2.9962 -1.7382 -2.2717 H 1 <0> 0.3888 53 H20 4.1908 0.5644 -0.4939 H 1 <0> 0.3933 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC34800261 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.0753 2 C2 1.1697 2.0864 0.0021 C.ar 1 <0> -0.1381 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1855 4 C4 2.3963 0.0219 -0.0206 C.ar 1 <0> -0.0723 5 C5 1.2076 -0.6815 -0.0130 C.ar 1 <0> -0.0285 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1184 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0848 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.0466 9 H1 -0.9477 -1.5255 -1.9784 H 1 <0> 0.1354 10 C9 -2.9739 -1.9006 -1.4231 C.2 1 <0> 0.4893 11 O1 -4.0822 -1.3943 -1.3795 O.co2 1 <0> -0.6639 12 O2 -2.8590 -3.1137 -1.4622 O.co2 1 <0> -0.6294 13 N1 -2.0597 0.2543 -2.0756 N.4 1 <0> -0.6160 14 N2 3.6861 -0.7038 -0.0373 N.pl3 1 <0> 0.0304 15 O3 3.6996 -1.9127 -0.0438 O.2 1 <0> -0.1565 16 O4 4.7263 -0.0876 -0.0443 O.3 1 <0> -0.1305 17 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4720 18 H2 -0.9594 1.9049 0.0259 H 1 <0> 0.1482 19 H3 1.1545 3.1663 0.0076 H 1 <0> 0.1597 20 H4 1.2196 -1.7614 -0.0193 H 1 <0> 0.1652 21 H5 -1.1460 -1.7274 0.5180 H 1 <0> 0.1243 22 H6 -2.0553 -0.1973 0.5352 H 1 <0> 0.1051 23 H7 -1.2376 0.8393 -2.0794 H 1 <0> 0.4094 24 H8 -2.3582 0.0876 -3.0249 H 1 <0> 0.4343 25 H9 3.8951 2.3001 0.8601 H 1 <0> 0.4118 26 H10 -2.7987 0.7159 -1.5668 H 1 <0> 0.4336 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 7 8 1 14 7 21 1 15 7 22 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 23 1 22 13 24 1 23 13 26 1 24 14 15 2 25 14 16 1 26 17 25 1 @MOLECULE ZINC12358939 32 33 0 0 0 SMALL USER_CHARGES N,N-dimethyl-4-phenylazo-aniline @ATOM 1 C1 -4.7226 -3.1111 0.0227 C.3 1 <0> 0.0860 2 N1 -3.4669 -2.3633 0.1230 N.pl3 1 <0> -0.6240 3 C2 -2.1928 -3.0802 0.2181 C.3 1 <0> 0.0812 4 C3 -3.4842 -0.9709 0.1279 C.ar 1 <0> 0.2518 5 C4 -4.6806 -0.2909 -0.0816 C.ar 1 <0> -0.1959 6 C5 -4.7020 1.0852 -0.0765 C.ar 1 <0> -0.0478 7 C6 -3.5191 1.8007 0.1391 C.ar 1 <0> -0.0870 8 C7 -2.3175 1.1135 0.3435 C.ar 1 <0> -0.0010 9 C8 -2.3053 -0.2628 0.3428 C.ar 1 <0> -0.2117 10 N2 -3.5362 3.1650 0.1443 N.2 1 <0> -0.1272 11 N3 -4.6531 3.7955 0.2822 N.2 1 <0> -0.1867 12 C9 -5.6580 3.2501 1.0317 C.ar 1 <0> 0.0045 13 C10 -6.9654 3.7278 0.9073 C.ar 1 <0> -0.0766 14 C11 -7.9730 3.1762 1.6705 C.ar 1 <0> -0.1168 15 C12 -7.6938 2.1453 2.5505 C.ar 1 <0> -0.1047 16 C13 -6.4025 1.6635 2.6753 C.ar 1 <0> -0.1121 17 C14 -5.3838 2.2085 1.9221 C.ar 1 <0> -0.1259 18 H1 -4.9549 -3.2920 -1.0267 H 1 <0> 0.0548 19 H2 -4.6203 -4.0642 0.5417 H 1 <0> 0.0727 20 H3 -5.5268 -2.5337 0.4786 H 1 <0> 0.0718 21 H4 -1.3846 -2.3658 0.3744 H 1 <0> 0.0825 22 H5 -2.2294 -3.7765 1.0559 H 1 <0> 0.0624 23 H6 -2.0166 -3.6319 -0.7054 H 1 <0> 0.0595 24 H7 -5.5932 -0.8439 -0.2479 H 1 <0> 0.1304 25 H8 -5.6308 1.6121 -0.2385 H 1 <0> 0.1307 26 H9 -1.4017 1.6623 0.5062 H 1 <0> 0.1392 27 H10 -1.3791 -0.7939 0.5049 H 1 <0> 0.1366 28 H11 -7.1855 4.5293 0.2177 H 1 <0> 0.1362 29 H12 -8.9832 3.5467 1.5779 H 1 <0> 0.1320 30 H13 -8.4876 1.7144 3.1426 H 1 <0> 0.1275 31 H14 -6.1920 0.8585 3.3638 H 1 <0> 0.1259 32 H15 -4.3765 1.8315 2.0205 H 1 <0> 0.1315 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 3 21 1 8 3 22 1 9 3 23 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 24 1 14 6 7 ar 15 6 25 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 26 1 20 9 27 1 21 10 11 2 22 11 12 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 28 1 27 14 15 ar 28 14 29 1 29 15 16 ar 30 15 30 1 31 16 17 ar 32 16 31 1 33 17 32 1 @MOLECULE ZINC00163576 16 16 0 0 0 SMALL USER_CHARGES 3-nitrobenzaldehyde @ATOM 1 C1 1.1785 1.7803 0.0004 C.ar 1 <0> -0.1275 2 C2 1.1681 3.1594 0.0074 C.ar 1 <0> -0.0197 3 C3 -0.0502 3.8456 0.0223 C.ar 1 <0> -0.1893 4 C4 -1.2497 3.1262 0.0299 C.ar 1 <0> -0.0017 5 C5 -1.2227 1.7479 0.0173 C.ar 1 <0> -0.0557 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0264 7 N1 -2.4908 0.9847 0.0192 N.pl3 1 <0> 0.0247 8 O1 -2.4687 -0.2330 0.0125 O.2 1 <0> -0.1515 9 O2 -3.5565 1.5745 0.0275 O.3 1 <0> -0.1519 10 C7 -0.0701 5.3171 0.0294 C.2 1 <0> 0.3831 11 O3 -1.1283 5.9090 0.0423 O.2 1 <0> -0.4424 12 H1 2.1185 1.2488 -0.0115 H 1 <0> 0.1567 13 H2 2.0984 3.7078 0.0011 H 1 <0> 0.1555 14 H3 -2.1946 3.6492 0.0417 H 1 <0> 0.1635 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1599 16 H5 0.8577 5.8698 0.0231 H 1 <0> 0.1227 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 16 1 @MOLECULE ZINC00119675 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0237 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3017 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1095 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1886 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0813 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1297 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1029 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0941 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4842 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> -0.1020 11 C9 3.8655 0.6692 -3.8875 C.3 1 <0> -0.0069 12 N1 4.4657 1.4833 -4.9528 N.4 1 <0> -0.6380 13 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0556 14 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0575 15 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1086 16 H4 1.1344 1.2368 -2.0063 H 1 <0> 0.1347 17 H5 2.3175 -2.3124 -4.0537 H 1 <0> 0.1319 18 H6 1.3136 -3.6837 -2.2735 H 1 <0> 0.1442 19 H7 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3967 20 H8 2.3513 -0.1629 -5.1743 H 1 <0> 0.0995 21 H9 1.8576 1.3187 -4.3202 H 1 <0> 0.0961 22 H10 3.9169 1.2112 -2.9432 H 1 <0> 0.1348 23 H11 4.4107 -0.2703 -3.7973 H 1 <0> 0.1372 24 H12 4.4181 0.9816 -5.8269 H 1 <0> 0.4361 25 H13 3.9610 2.3530 -5.0363 H 1 <0> 0.4354 26 H14 5.4303 1.6746 -4.7269 H 1 <0> 0.4399 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 17 1 14 7 8 ar 15 7 18 1 16 8 9 1 17 9 19 1 18 10 11 1 19 10 20 1 20 10 21 1 21 11 12 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE ZINC04557293 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4221 0.7792 1.2441 C.3 1 <0> -0.2096 2 C2 0.0117 -0.0035 0.0234 C.2 1 <0> 0.3632 3 O1 0.7225 -0.0163 -0.9528 O.2 1 <0> -0.4539 4 C3 -1.2857 -0.7701 0.0209 C.3 1 <0> -0.1345 5 H1 -2.0407 -0.2468 0.6077 H 1 <0> 0.0995 6 C4 -1.7814 -0.9974 -1.4260 C.3 1 <0> -0.1180 7 C5 -2.3789 -2.4163 -1.4684 C.3 1 <0> -0.1225 8 C6 -2.2635 -2.9803 -0.0268 C.3 1 <0> -0.0713 9 H2 -2.0841 -4.0555 -0.0225 H 1 <0> 0.0821 10 C7 -1.0735 -2.1973 0.5591 C.3 1 <0> -0.0363 11 C8 -1.0024 -2.2460 2.0663 C.3 1 <0> -0.1128 12 C9 -2.3273 -1.8270 2.7014 C.3 1 <0> -0.1179 13 C10 -3.4234 -2.7776 2.2040 C.3 1 <0> -0.0717 14 H3 -3.1486 -3.8073 2.4330 H 1 <0> 0.0722 15 C11 -3.5685 -2.6194 0.6886 C.3 1 <0> -0.0726 16 H4 -3.8242 -1.5829 0.4689 H 1 <0> 0.0735 17 C12 -4.6903 -3.5205 0.1671 C.3 1 <0> -0.1154 18 C13 -6.0094 -3.1438 0.8423 C.3 1 <0> -0.1151 19 C14 -5.7696 -1.9995 1.8296 C.3 1 <0> -0.0723 20 H5 -5.3858 -1.1313 1.2939 H 1 <0> 0.0728 21 C15 -4.7384 -2.4261 2.9055 C.3 1 <0> -0.0480 22 C16 -4.4904 -1.2977 3.9086 C.3 1 <0> -0.1064 23 C17 -5.8022 -0.9385 4.6090 C.3 1 <0> -0.1546 24 C18 -6.8250 -0.4783 3.5681 C.3 1 <0> 0.1021 25 H6 -6.4400 0.3949 3.0414 H 1 <0> 0.0503 26 C19 -7.0888 -1.6354 2.5137 C.3 1 <0> -0.1065 27 O2 -8.0500 -0.1392 4.2211 O.3 1 <0> -0.5699 28 C20 -5.2687 -3.6576 3.6425 C.3 1 <0> -0.1478 29 C21 0.2283 -2.7620 -0.0129 C.3 1 <0> -0.1497 30 H7 1.3811 1.2634 1.0597 H 1 <0> 0.0808 31 H8 -0.3315 1.5363 1.4605 H 1 <0> 0.0915 32 H9 0.5136 0.1039 2.0948 H 1 <0> 0.0936 33 H10 -2.5458 -0.2626 -1.6786 H 1 <0> 0.0639 34 H11 -0.9465 -0.9228 -2.1228 H 1 <0> 0.0791 35 H12 -3.4252 -2.3731 -1.7710 H 1 <0> 0.0695 36 H13 -1.8138 -3.0400 -2.1610 H 1 <0> 0.0632 37 H14 -0.7627 -3.2622 2.3792 H 1 <0> 0.0668 38 H15 -0.2151 -1.5740 2.4079 H 1 <0> 0.0623 39 H16 -2.2506 -1.8909 3.7868 H 1 <0> 0.0706 40 H17 -2.5675 -0.8047 2.4093 H 1 <0> 0.0664 41 H18 -4.7856 -3.3937 -0.9113 H 1 <0> 0.0638 42 H19 -4.4530 -4.5608 0.3897 H 1 <0> 0.0606 43 H20 -6.7271 -2.8264 0.0857 H 1 <0> 0.0618 44 H21 -6.4037 -4.0081 1.3768 H 1 <0> 0.0658 45 H22 -3.7607 -1.6244 4.6495 H 1 <0> 0.0711 46 H23 -4.1076 -0.4226 3.3834 H 1 <0> 0.0667 47 H24 -6.1858 -1.8136 5.1334 H 1 <0> 0.0733 48 H25 -5.6244 -0.1351 5.3238 H 1 <0> 0.0622 49 H26 -7.8115 -1.3169 1.7625 H 1 <0> 0.0677 50 H27 -7.4757 -2.5061 3.0431 H 1 <0> 0.0697 51 H28 -7.9654 0.5714 4.8714 H 1 <0> 0.3772 52 H29 -4.5371 -3.9808 4.3830 H 1 <0> 0.0525 53 H30 -6.2047 -3.4072 4.1417 H 1 <0> 0.0597 54 H31 -5.4421 -4.4621 2.9277 H 1 <0> 0.0580 55 H32 1.0728 -2.1919 0.3743 H 1 <0> 0.0514 56 H33 0.3306 -3.8070 0.2798 H 1 <0> 0.0584 57 H34 0.2090 -2.6895 -1.1003 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 33 1 12 6 34 1 13 7 8 1 14 7 35 1 15 7 36 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 29 1 21 11 12 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 14 1 28 13 21 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 21 1 41 21 22 1 42 21 28 1 43 22 23 1 44 22 45 1 45 22 46 1 46 23 24 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC00156504 25 25 0 0 0 SMALL USER_CHARGES 2-(3,4-dimethoxyphenyl)acetic acid @ATOM 1 C1 -6.0542 -2.2003 -1.2658 C.3 1 <0> 0.0293 2 O1 -5.5633 -1.7811 0.0091 O.3 1 <0> -0.3126 3 C2 -4.5420 -0.8831 0.0126 C.ar 1 <0> 0.0748 4 C3 -4.0238 -0.4163 -1.1847 C.ar 1 <0> -0.1675 5 C4 -2.9891 0.5005 -1.1793 C.ar 1 <0> -0.1126 6 C5 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0240 7 C6 -2.9739 0.4832 1.2169 C.ar 1 <0> -0.1640 8 C7 -4.0148 -0.4314 1.2186 C.ar 1 <0> 0.0982 9 O2 -4.5197 -0.8870 2.3963 O.3 1 <0> -0.3123 10 C8 -3.9291 -0.3802 3.5948 C.3 1 <0> 0.0269 11 C9 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1293 12 C10 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4648 13 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6294 14 H1 -6.4236 -1.3345 -1.8154 H 1 <0> 0.0501 15 H2 -5.2483 -2.6712 -1.8286 H 1 <0> 0.0517 16 H3 -6.8653 -2.9149 -1.1257 H 1 <0> 0.0934 17 H4 -4.4312 -0.7653 -2.1220 H 1 <0> 0.1289 18 H5 -2.5890 0.8669 -2.1131 H 1 <0> 0.1217 19 H6 -2.5632 0.8356 2.1515 H 1 <0> 0.1296 20 H7 -4.4236 -0.8234 4.4591 H 1 <0> 0.0947 21 H8 -2.8692 -0.6337 3.6129 H 1 <0> 0.0560 22 H9 -4.0441 0.7033 3.6264 H 1 <0> 0.0519 23 H10 -1.3915 2.5607 0.9126 H 1 <0> 0.0749 24 H11 -1.4000 2.5704 -0.8673 H 1 <0> 0.0774 25 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7728 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 10 1 18 10 20 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 23 1 23 11 24 1 24 12 13 2 25 12 25 1 @MOLECULE ZINC62238300 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.4909 2 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.2433 3 O1 0.6261 -0.4758 1.1883 O.2 1 <0> -0.8503 4 C2 -1.7518 -0.4668 0.0163 C.3 1 <0> -0.4523 5 C3 -1.8771 -1.9917 0.0093 C.3 1 <0> -0.1002 6 C4 -3.3564 -2.3820 0.0213 C.3 1 <0> -0.1124 7 C5 -3.4816 -3.9068 0.0143 C.3 1 <0> -0.0283 8 C6 -4.9048 -4.2824 0.0259 C.1 1 <0> 0.2021 9 N1 -6.0032 -4.5722 0.0348 N.1 1 <0> -0.4360 10 H1 1.0001 2.1870 0.0043 H 1 <0> 0.1069 11 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1126 12 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.0789 13 H4 -2.2257 -0.0675 0.9130 H 1 <0> 0.0847 14 H5 -2.2427 -0.0579 -0.8669 H 1 <0> 0.1187 15 H6 -1.4032 -2.3910 -0.8874 H 1 <0> 0.0822 16 H7 -1.3862 -2.4006 0.8924 H 1 <0> 0.0732 17 H8 -3.8302 -1.9826 0.9180 H 1 <0> 0.0701 18 H9 -3.8472 -1.9731 -0.8618 H 1 <0> 0.0758 19 H10 -3.0077 -4.3062 -0.8824 H 1 <0> 0.1124 20 H11 -2.9907 -4.3158 0.8975 H 1 <0> 0.1096 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 17 1 15 6 18 1 16 7 8 1 17 7 19 1 18 7 20 1 19 8 9 3 @MOLECULE ZINC01530325 17 17 0 0 0 SMALL USER_CHARGES phenylsulfamic acid @ATOM 1 C1 -0.0544 4.1592 0.0240 C.ar 1 <0> -0.1590 2 C2 1.1533 3.4858 0.0093 C.ar 1 <0> -0.1065 3 C3 1.1756 2.1049 0.0021 C.ar 1 <0> -0.1588 4 C4 -0.0169 1.3925 0.0097 C.ar 1 <0> 0.2013 5 C5 -1.2283 2.0722 0.0191 C.ar 1 <0> -0.1590 6 C6 -1.2434 3.4532 0.0311 C.ar 1 <0> -0.0973 7 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -1.0998 8 S1 -0.9910 -0.8512 1.0211 S.o2 1 <0> 2.7769 9 O1 -0.7612 -2.2289 0.7597 O.2 1 <0> -1.0734 10 O2 -0.8267 -0.2833 2.3133 O.2 1 <0> -1.0711 11 O3 -2.4237 -0.5612 0.5974 O.3 1 <0> -1.0947 12 H1 -0.0690 5.2391 0.0295 H 1 <0> 0.1140 13 H2 2.0801 4.0403 0.0038 H 1 <0> 0.1156 14 H3 2.1192 1.5796 -0.0097 H 1 <0> 0.1185 15 H4 -2.1573 1.5214 0.0209 H 1 <0> 0.1512 16 H5 -2.1848 3.9822 0.0422 H 1 <0> 0.1196 17 H6 0.6767 -0.5413 -0.6809 H 1 <0> 0.4225 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 8 9 2 16 8 10 2 17 8 11 1 @MOLECULE ZINC02539724 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3568 0.0095 C.ar 1 <0> -0.1051 2 C2 1.1685 2.0903 0.0021 C.ar 1 <0> -0.1264 3 C3 2.3786 1.4667 -0.0127 C.ar 1 <0> -0.0875 4 C4 2.4373 0.0638 -0.0208 C.ar 1 <0> -0.0655 5 C5 1.2329 -0.6827 -0.0133 C.ar 1 <0> -0.0223 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1139 7 C7 1.2917 -2.0866 -0.0208 C.ar 1 <0> -0.1406 8 C8 2.5010 -2.7126 -0.0352 C.ar 1 <0> -0.0757 9 C9 3.6868 -1.9838 -0.0426 C.ar 1 <0> -0.1949 10 C10 3.6713 -0.6172 -0.0357 C.ar 1 <0> 0.1403 11 O1 4.8369 0.0798 -0.0435 O.3 1 <0> -0.2923 12 C11 6.0470 -0.6800 -0.0585 C.3 1 <0> 0.2287 13 H1 6.0112 -1.4364 0.7255 H 1 <0> 0.0733 14 C12 7.2376 0.2512 0.1846 C.3 1 <0> 0.0625 15 H2 7.2504 1.0321 -0.5758 H 1 <0> 0.0925 16 C13 8.5346 -0.5601 0.1072 C.3 1 <0> 0.0866 17 H3 8.5440 -1.3090 0.8990 H 1 <0> 0.0766 18 C14 8.6088 -1.2547 -1.2560 C.3 1 <0> 0.0869 19 H4 9.5016 -1.8784 -1.2989 H 1 <0> 0.0878 20 C15 7.3653 -2.1278 -1.4435 C.3 1 <0> 0.1088 21 H5 7.3467 -2.9032 -0.6777 H 1 <0> 0.0862 22 O2 6.1939 -1.3173 -1.3292 O.3 1 <0> -0.3662 23 C16 7.4026 -2.7785 -2.8277 C.3 1 <0> 0.0892 24 O3 6.3041 -3.6830 -2.9587 O.3 1 <0> -0.5669 25 O4 8.6634 -0.2709 -2.2910 O.3 1 <0> -0.5453 26 O5 9.6548 0.3135 0.2621 O.3 1 <0> -0.5536 27 O6 7.1218 0.8465 1.4785 O.3 1 <0> -0.5577 28 H6 -0.9633 1.8759 0.0259 H 1 <0> 0.1249 29 H7 1.1262 3.1695 0.0079 H 1 <0> 0.1247 30 H8 3.2887 2.0480 -0.0187 H 1 <0> 0.1291 31 H9 -0.9241 -0.5596 0.0082 H 1 <0> 0.1304 32 H10 0.3810 -2.6672 -0.0149 H 1 <0> 0.1294 33 H11 2.5405 -3.7919 -0.0406 H 1 <0> 0.1263 34 H12 4.6324 -2.5056 -0.0537 H 1 <0> 0.1278 35 H13 7.3312 -2.0067 -3.5941 H 1 <0> 0.0697 36 H14 8.3387 -3.3240 -2.9476 H 1 <0> 0.0666 37 H15 6.2647 -4.1327 -3.8139 H 1 <0> 0.3853 38 H16 9.4257 0.3211 -2.2310 H 1 <0> 0.3897 39 H17 9.6677 0.7914 1.1027 H 1 <0> 0.3962 40 H18 6.3194 1.3726 1.5990 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 31 1 13 7 8 ar 14 7 32 1 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 34 1 19 10 11 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC62238302 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.4909 2 S1 0.0021 -0.0041 0.0020 S.o 1 <0> 1.2433 3 O1 0.7507 -0.4737 1.1148 O.2 1 <0> -0.8503 4 C2 0.8734 -0.4227 -1.5329 C.3 1 <0> -0.4524 5 C3 0.9658 -1.9439 -1.6683 C.3 1 <0> -0.1002 6 C4 1.7007 -2.2970 -2.9630 C.3 1 <0> -0.1124 7 C5 1.7931 -3.8182 -3.0984 C.3 1 <0> -0.0283 8 C6 2.5001 -4.1579 -4.3440 C.1 1 <0> 0.2021 9 N1 3.0458 -4.4201 -5.3052 N.1 1 <0> -0.4360 10 H1 1.0001 2.1870 0.0043 H 1 <0> 0.0789 11 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1126 12 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.1069 13 H4 0.3274 -0.0147 -2.3835 H 1 <0> 0.1187 14 H5 1.8772 0.0015 -1.5082 H 1 <0> 0.0847 15 H6 1.5118 -2.3519 -0.8177 H 1 <0> 0.0732 16 H7 -0.0380 -2.3681 -1.6931 H 1 <0> 0.0823 17 H8 1.1547 -1.8890 -3.8136 H 1 <0> 0.0758 18 H9 2.7045 -1.8728 -2.9383 H 1 <0> 0.0701 19 H10 2.3391 -4.2262 -2.2478 H 1 <0> 0.1096 20 H11 0.7893 -4.2424 -3.1231 H 1 <0> 0.1124 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 17 1 15 6 18 1 16 7 8 1 17 7 19 1 18 7 20 1 19 8 9 3 @MOLECULE ZINC13436579 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2456 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4320 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1418 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.2999 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4435 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2937 7 H1 -2.6529 3.2590 -0.5394 H 1 <0> 0.1187 8 C5 -1.9648 3.6201 1.4996 C.3 1 <0> -0.1895 9 C6 -1.7640 5.1519 1.3404 C.3 1 <0> 0.0814 10 H2 -2.6849 5.6314 1.0082 H 1 <0> 0.0908 11 C7 -0.6789 5.2280 0.2449 C.3 1 <0> 0.0855 12 H3 0.2997 5.3711 0.7031 H 1 <0> 0.1106 13 O1 -0.7032 3.9893 -0.4766 O.3 1 <0> -0.3390 14 C8 -0.9814 6.3882 -0.7056 C.3 1 <0> 0.1273 15 O2 0.0863 6.5247 -1.6455 O.3 1 <0> -0.7581 16 P1 0.1016 7.6489 -2.7979 P.3 1 <0> 2.2912 17 O3 -1.1887 7.5401 -3.6407 O.2 1 <0> -1.1055 18 O4 0.1771 9.0495 -2.1502 O.3 1 <0> -1.1182 19 O5 1.3829 7.4268 -3.7472 O.3 1 <0> -1.0974 20 P2 1.8073 7.9763 -5.1998 P.3 1 <0> 2.3465 21 O6 0.5686 8.0013 -6.1230 O.2 1 <0> -1.1167 22 O7 2.3769 9.4059 -5.0635 O.3 1 <0> -1.1407 23 O8 2.9287 7.0098 -5.8326 O.3 1 <0> -1.1047 24 P3 3.5302 6.8139 -7.3131 P.3 1 <0> 2.2215 25 O9 2.3723 6.9100 -8.3641 O.2 1 <0> -1.1978 26 O10 4.5889 7.9328 -7.5990 O.3 1 <0> -1.2118 27 O11 4.2145 5.4085 -7.4171 O.3 1 <0> -1.2128 28 O12 -1.3020 5.7338 2.5610 O.3 1 <0> -0.5430 29 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5660 30 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4275 31 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6404 32 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6572 33 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5989 34 O13 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5195 35 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8251 36 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2281 37 H6 -2.9752 3.3893 1.8371 H 1 <0> 0.0950 38 H7 -1.2208 3.1943 2.1728 H 1 <0> 0.0946 39 H8 -1.9111 6.1884 -1.2384 H 1 <0> 0.0567 40 H9 -1.0816 7.3103 -0.1331 H 1 <0> 0.0663 41 H10 -1.9154 5.6331 3.3017 H 1 <0> 0.3756 42 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4116 43 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4130 @BOND 1 1 2 2 2 1 36 1 3 1 5 1 4 2 3 1 5 3 33 1 6 3 4 2 7 4 5 1 8 4 29 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 37 1 15 8 38 1 16 9 10 1 17 9 11 1 18 9 28 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 39 1 24 14 40 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 41 1 38 29 31 2 39 30 35 1 40 31 35 1 41 31 32 1 42 32 33 am 43 32 43 1 44 33 34 2 45 35 42 1 @MOLECULE ZINC03782599 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1611 1.5762 0.0269 C.3 1 <0> -0.1519 2 C2 0.0931 0.0477 0.0325 C.3 1 <0> -0.0508 3 C3 -1.3313 -0.4004 0.2938 C.3 1 <0> -0.1037 4 C4 -1.7878 0.2661 1.6027 C.3 1 <0> -0.1184 5 C5 -0.8623 -0.0918 2.7601 C.3 1 <0> -0.0624 6 H1 -0.9324 -1.1624 2.9522 H 1 <0> 0.0754 7 C6 0.6001 0.2648 2.4436 C.3 1 <0> -0.0813 8 H2 0.6869 1.3376 2.2713 H 1 <0> 0.0894 9 C7 0.9758 -0.5123 1.1810 C.3 1 <0> -0.0784 10 H3 0.7937 -1.5782 1.3175 H 1 <0> 0.0796 11 C8 2.3865 -0.2593 0.6380 C.3 1 <0> -0.1139 12 C9 2.2587 -0.6506 -0.8596 C.3 1 <0> -0.1121 13 C10 0.7603 -0.5021 -1.2236 C.3 1 <0> -0.1024 14 H4 0.3366 -1.4724 -1.4826 H 1 <0> 0.0888 15 C11 0.5943 0.4637 -2.3685 C.2 1 <0> 0.5290 16 O1 1.4311 1.3190 -2.5666 O.2 1 <0> -0.5313 17 N1 -0.4841 0.3771 -3.1722 N.am 1 <0> -0.7256 18 C12 -0.6455 1.3160 -4.2852 C.3 1 <0> 0.1688 19 C13 0.5406 1.1812 -5.2422 C.3 1 <0> -0.1642 20 C14 -1.9426 1.0020 -5.0333 C.3 1 <0> -0.1566 21 C15 -0.7029 2.7453 -3.7424 C.3 1 <0> -0.1634 22 C16 1.4910 -0.1409 3.6173 C.3 1 <0> -0.1099 23 C17 1.0452 0.5929 4.8861 C.3 1 <0> -0.1296 24 C18 -0.4081 0.2320 5.1868 C.3 1 <0> 0.1496 25 H5 -0.4905 -0.8471 5.3165 H 1 <0> 0.0775 26 C19 -1.2751 0.6663 4.0195 C.3 1 <0> -0.0478 27 C20 -2.7176 0.4002 4.3570 C.2 1 <0> -0.0886 28 C21 -3.1281 0.5935 5.6129 C.2 1 <0> -0.1980 29 C22 -2.1595 1.0710 6.6166 C.2 1 <0> 0.5485 30 O2 -2.5462 1.6436 7.6175 O.2 1 <0> -0.5498 31 N2 -0.8742 0.8996 6.4004 N.am 1 <0> -0.7086 32 C23 -1.0875 2.1676 3.7915 C.3 1 <0> -0.1472 33 H6 1.1969 1.8934 -0.0944 H 1 <0> 0.0663 34 H7 -0.4365 1.9634 -0.7984 H 1 <0> 0.0523 35 H8 -0.2286 1.9606 0.9694 H 1 <0> 0.0663 36 H9 -1.9757 -0.0854 -0.5270 H 1 <0> 0.0638 37 H10 -1.3657 -1.4848 0.3982 H 1 <0> 0.0675 38 H11 -1.7910 1.3480 1.4699 H 1 <0> 0.0726 39 H12 -2.7988 -0.0662 1.8385 H 1 <0> 0.0652 40 H13 2.6562 0.7918 0.7403 H 1 <0> 0.0712 41 H14 3.1136 -0.8959 1.1422 H 1 <0> 0.0674 42 H15 2.8610 0.0187 -1.4739 H 1 <0> 0.0837 43 H16 2.5786 -1.6823 -1.0054 H 1 <0> 0.0665 44 H17 -1.1533 -0.3069 -3.0138 H 1 <0> 0.3972 45 H18 0.5816 0.1629 -5.6289 H 1 <0> 0.0528 46 H19 0.4206 1.8798 -6.0703 H 1 <0> 0.0621 47 H20 1.4648 1.4049 -4.7093 H 1 <0> 0.0783 48 H21 -2.7876 1.0981 -4.3515 H 1 <0> 0.0613 49 H22 -2.0627 1.7006 -5.8613 H 1 <0> 0.0734 50 H23 -1.9017 -0.0162 -5.4200 H 1 <0> 0.0615 51 H24 0.2212 2.9690 -3.2094 H 1 <0> 0.0788 52 H25 -0.8230 3.4439 -4.5704 H 1 <0> 0.0617 53 H26 -1.5479 2.8413 -3.0606 H 1 <0> 0.0524 54 H27 1.4146 -1.2167 3.7752 H 1 <0> 0.0668 55 H28 2.5257 0.1186 3.3934 H 1 <0> 0.0738 56 H29 1.6761 0.2915 5.7222 H 1 <0> 0.0737 57 H30 1.1295 1.6689 4.7336 H 1 <0> 0.0780 58 H31 -3.4069 0.0593 3.5986 H 1 <0> 0.1340 59 H32 -4.1547 0.4031 5.8893 H 1 <0> 0.1433 60 H33 -0.2383 1.2035 7.0669 H 1 <0> 0.4036 61 H34 -1.7067 2.4880 2.9536 H 1 <0> 0.0645 62 H35 -1.3817 2.7110 4.6894 H 1 <0> 0.0569 63 H36 -0.0405 2.3732 3.5690 H 1 <0> 0.0722 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 26 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 22 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 40 1 24 11 41 1 25 12 13 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 am 32 17 18 1 33 17 44 1 34 18 19 1 35 18 20 1 36 18 21 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 48 1 41 20 49 1 42 20 50 1 43 21 51 1 44 21 52 1 45 21 53 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 24 1 50 23 56 1 51 23 57 1 52 24 25 1 53 24 31 1 54 24 26 1 55 26 27 1 56 26 32 1 57 27 28 2 58 27 58 1 59 28 29 1 60 28 59 1 61 29 30 2 62 29 31 am 63 31 60 1 64 32 61 1 65 32 62 1 66 32 63 1 @MOLECULE ZINC02539723 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3568 0.0095 C.ar 1 <0> -0.1060 2 C2 1.1685 2.0903 0.0021 C.ar 1 <0> -0.1282 3 C3 2.3786 1.4667 -0.0127 C.ar 1 <0> -0.0871 4 C4 2.4373 0.0638 -0.0208 C.ar 1 <0> -0.0660 5 C5 1.2329 -0.6827 -0.0133 C.ar 1 <0> -0.0228 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1145 7 C7 1.2917 -2.0866 -0.0208 C.ar 1 <0> -0.1421 8 C8 2.5010 -2.7126 -0.0352 C.ar 1 <0> -0.0749 9 C9 3.6868 -1.9838 -0.0426 C.ar 1 <0> -0.1944 10 C10 3.6713 -0.6172 -0.0357 C.ar 1 <0> 0.1371 11 O1 4.8369 0.0798 -0.0435 O.3 1 <0> -0.3171 12 C11 6.0470 -0.6800 -0.0585 C.3 1 <0> 0.2155 13 H1 6.0335 -1.3685 -0.9034 H 1 <0> 0.1153 14 C12 7.2427 0.2669 -0.1907 C.3 1 <0> 0.0665 15 H2 8.1635 -0.3142 -0.2430 H 1 <0> 0.1010 16 C13 7.2894 1.1913 1.0298 C.3 1 <0> 0.0848 17 H3 6.3909 1.8079 1.0548 H 1 <0> 0.0810 18 C14 7.3609 0.3383 2.3001 C.3 1 <0> 0.0902 19 H4 7.3387 0.9867 3.1760 H 1 <0> 0.0835 20 C15 6.1607 -0.6114 2.3361 C.3 1 <0> 0.1020 21 H5 5.2391 -0.0309 2.3789 H 1 <0> 0.0888 22 O2 6.1598 -1.4209 1.1582 O.3 1 <0> -0.3538 23 C16 6.2566 -1.5084 3.5718 C.3 1 <0> 0.0893 24 O3 5.0799 -2.3133 3.6686 O.3 1 <0> -0.5644 25 O4 8.5719 -0.4205 2.2983 O.3 1 <0> -0.5491 26 O5 8.4431 2.0306 0.9499 O.3 1 <0> -0.5597 27 O6 7.1035 1.0490 -1.3785 O.3 1 <0> -0.5511 28 H6 -0.9633 1.8759 0.0259 H 1 <0> 0.1240 29 H7 1.1262 3.1695 0.0079 H 1 <0> 0.1235 30 H8 3.2887 2.0480 -0.0187 H 1 <0> 0.1285 31 H9 -0.9241 -0.5596 0.0082 H 1 <0> 0.1295 32 H10 0.3810 -2.6672 -0.0149 H 1 <0> 0.1278 33 H11 2.5405 -3.7919 -0.0406 H 1 <0> 0.1248 34 H12 4.6324 -2.5056 -0.0537 H 1 <0> 0.1331 35 H13 7.1316 -2.1527 3.4860 H 1 <0> 0.0677 36 H14 6.3476 -0.8891 4.4642 H 1 <0> 0.0630 37 H15 5.0719 -2.9083 4.4309 H 1 <0> 0.3830 38 H16 9.3740 0.1190 2.2718 H 1 <0> 0.3887 39 H17 8.4656 2.5945 0.1647 H 1 <0> 0.3945 40 H18 7.0629 0.5263 -2.1911 H 1 <0> 0.3878 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 31 1 13 7 8 ar 14 7 32 1 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 34 1 19 10 11 1 20 11 12 1 21 12 13 1 22 12 22 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 27 1 27 16 17 1 28 16 18 1 29 16 26 1 30 18 19 1 31 18 20 1 32 18 25 1 33 20 21 1 34 20 22 1 35 20 23 1 36 23 24 1 37 23 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 @MOLECULE ZINC00895534 23 23 0 0 0 SMALL USER_CHARGES 3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid @ATOM 1 C1 1.1755 1.7835 0.0004 C.ar 1 <0> -0.0995 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1299 3 C3 -1.2215 1.7521 0.0174 C.ar 1 <0> 0.0630 4 C4 -1.2368 3.1439 0.0304 C.ar 1 <0> 0.0794 5 C5 -0.0431 3.8467 0.0228 C.ar 1 <0> -0.1297 6 C6 1.1603 3.1655 0.0080 C.ar 1 <0> -0.0502 7 C7 2.4579 3.9317 -0.0002 C.3 1 <0> -0.1008 8 C8 2.8833 4.1988 -1.4455 C.3 1 <0> 0.0709 9 H1 2.0759 4.7056 -1.9741 H 1 <0> 0.0979 10 C9 4.1135 5.0690 -1.4543 C.2 1 <0> 0.4382 11 O1 5.1571 4.6355 -1.8819 O.co2 1 <0> -0.6299 12 O2 3.1724 2.9586 -2.0939 O.3 1 <0> -0.5561 13 O3 -2.4210 3.8123 0.0449 O.3 1 <0> -0.4957 14 O4 -2.3908 1.0577 0.0191 O.3 1 <0> -0.4949 15 H2 2.1173 1.2551 -0.0111 H 1 <0> 0.1286 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1293 17 H4 -0.0522 4.9266 0.0280 H 1 <0> 0.1343 18 H5 2.3232 4.8800 0.5200 H 1 <0> 0.0917 19 H6 3.2281 3.3473 0.5031 H 1 <0> 0.0730 20 H7 3.8828 2.4527 -1.6762 H 1 <0> 0.3691 21 H8 -2.7718 4.0101 -0.8343 H 1 <0> 0.3893 22 H9 -2.7248 0.8520 0.9030 H 1 <0> 0.3853 23 O5 4.0500 6.3258 -0.9872 O.co2 1 <0> -0.7633 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 23 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC03782550 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1392 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1792 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4878 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6978 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.6888 6 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.3414 7 O3 2.3235 1.2752 -0.0133 O.2 1 <0> -0.4420 8 C5 1.6504 3.5326 0.0053 C.3 1 <0> -0.0614 9 N1 3.0982 3.7807 -0.0072 N.4 1 <0> -0.6288 10 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1136 11 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1136 12 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0658 13 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0658 14 H5 1.1970 3.9825 -0.8780 H 1 <0> 0.1668 15 H6 1.2140 3.9729 0.9018 H 1 <0> 0.1668 16 H7 3.5021 3.3731 -0.8372 H 1 <0> 0.4386 17 H8 3.2691 4.7751 -0.0035 H 1 <0> 0.4384 18 H9 3.5179 3.3642 0.8104 H 1 <0> 0.4386 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 8 1 12 8 9 1 13 8 14 1 14 8 15 1 15 9 16 1 16 9 17 1 17 9 18 1 @MOLECULE ZINC00001885 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3830 0.0096 C.ar 1 <0> -0.1339 2 C2 1.1706 2.0890 0.0021 C.ar 1 <0> -0.0935 3 C3 2.3781 1.4136 -0.0135 C.ar 1 <0> -0.0461 4 C4 2.3989 0.0301 -0.0211 C.ar 1 <0> -0.0935 5 C5 1.2137 -0.6795 -0.0136 C.ar 1 <0> -0.1339 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1107 7 O1 -1.1651 -0.7005 0.0099 O.3 1 <0> -0.4968 8 Cl1 3.8689 2.3031 -0.0241 Cl 1 <0> -0.0650 9 H1 -0.9590 1.9105 0.0260 H 1 <0> 0.1394 10 H2 1.1564 3.1689 0.0080 H 1 <0> 0.1391 11 H3 3.3424 -0.4953 -0.0333 H 1 <0> 0.1391 12 H4 1.2303 -1.7593 -0.0203 H 1 <0> 0.1393 13 H5 -1.5117 -0.8973 -0.8712 H 1 <0> 0.3951 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 @MOLECULE ZINC02539703 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0874 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1147 3 H1 0.5882 -0.3554 -0.8472 H 1 <0> 0.0958 4 C3 -1.4298 -0.5341 -0.1110 C.3 1 <0> 0.0859 5 H2 -2.0229 -0.1602 0.7236 H 1 <0> 0.0924 6 C4 -1.4085 -2.0656 -0.0774 C.3 1 <0> 0.0800 7 H3 -0.8203 -2.4410 -0.9147 H 1 <0> 0.0902 8 C5 -0.7747 -2.5239 1.2423 C.3 1 <0> 0.0356 9 H4 -0.6167 -3.6022 1.2190 H 1 <0> 0.1046 10 C6 0.5535 -1.8171 1.4017 C.2 1 <0> 0.4557 11 O1 1.5545 -2.4316 1.6852 O.2 1 <0> -0.4290 12 O2 0.5889 -0.4809 1.2180 O.3 1 <0> -0.3430 13 O3 -1.6348 -2.1866 2.3325 O.3 1 <0> -0.5259 14 O4 -2.7443 -2.5650 -0.1686 O.3 1 <0> -0.5427 15 O5 -2.0062 -0.0917 -1.3414 O.3 1 <0> -0.5500 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5663 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0852 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0619 19 H7 -1.2934 -2.4488 3.1984 H 1 <0> 0.3913 20 H8 -2.8053 -3.5300 -0.1531 H 1 <0> 0.3906 21 H9 -2.9152 -0.3911 -1.4800 H 1 <0> 0.3978 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3877 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 15 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC12495268 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3227 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2123 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5250 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6507 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5027 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6119 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4985 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8234 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2908 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1154 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> 0.0387 12 H2 4.0926 0.8265 1.6864 H 1 <0> 0.0892 13 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0512 14 H3 6.2864 0.7214 0.9741 H 1 <0> 0.0925 15 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0904 16 H4 5.9566 3.0441 -0.9339 H 1 <0> 0.0976 17 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3207 18 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1426 19 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7613 20 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2808 21 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1165 22 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1265 23 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0903 24 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.2116 25 O7 9.9265 1.5319 -6.4376 O.2 1 <0> -1.1925 26 O8 8.0511 0.2186 -7.5792 O.3 1 <0> -1.2038 27 O9 8.0173 2.7767 -7.5998 O.3 1 <0> -1.2042 28 O10 6.6574 2.7129 1.4379 O.3 1 <0> -0.5345 29 O11 4.2346 2.8294 2.2223 O.3 1 <0> -0.5478 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1515 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1737 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4096 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4096 34 H9 7.8006 1.3032 -1.0742 H 1 <0> 0.0712 35 H10 6.5461 0.0768 -1.3746 H 1 <0> 0.0594 36 H11 6.6942 2.6209 2.3999 H 1 <0> 0.3686 37 H12 4.7143 2.6866 3.0497 H 1 <0> 0.3779 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 36 1 38 29 37 1 @MOLECULE ZINC00406913 16 16 0 0 0 SMALL USER_CHARGES (2,5-dichlorophenyl)methanol @ATOM 1 C1 1.2083 -0.6788 -0.0131 C.ar 1 <0> -0.0995 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0956 3 C3 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.0324 4 C4 1.1721 2.0872 0.0021 C.ar 1 <0> -0.0715 5 C5 2.3780 1.4127 -0.0130 C.ar 1 <0> -0.0765 6 C6 2.3968 0.0291 -0.0206 C.ar 1 <0> -0.0328 7 Cl1 3.9117 -0.8183 -0.0390 Cl 1 <0> -0.0569 8 C7 1.1517 3.5941 0.0098 C.3 1 <0> 0.1161 9 O1 2.4923 4.0887 -0.0002 O.3 1 <0> -0.5686 10 Cl2 -1.5317 2.2266 0.0214 Cl 1 <0> -0.0570 11 H1 1.2230 -1.7587 -0.0194 H 1 <0> 0.1450 12 H2 -0.9258 -0.5567 0.0075 H 1 <0> 0.1465 13 H3 3.3058 1.9654 -0.0185 H 1 <0> 0.1535 14 H4 0.6247 3.9548 -0.8735 H 1 <0> 0.0700 15 H5 0.6413 3.9459 0.9064 H 1 <0> 0.0700 16 H6 2.5556 5.0536 0.0041 H 1 <0> 0.3897 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 8 9 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE ZINC02019886 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1690 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5093 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5568 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6986 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0731 6 H1 -0.2837 -2.5136 0.5807 H 1 <0> 0.0827 7 C4 -2.4304 -2.6896 0.6205 C.3 1 <0> -0.0922 8 C5 -2.4892 -2.2937 2.0972 C.3 1 <0> -0.1399 9 C6 -3.7642 -2.8168 2.7071 C.2 1 <0> 0.5145 10 O2 -4.5486 -3.4444 2.0275 O.2 1 <0> -0.5384 11 N2 -4.0328 -2.5871 4.0077 N.am 1 <0> -0.8631 12 C7 -1.0188 -2.6516 -1.4179 C.2 1 <0> 0.4903 13 O3 -0.9576 -1.8533 -2.3375 O.co2 1 <0> -0.6866 14 O4 -0.9853 -3.8487 -1.6466 O.co2 1 <0> -0.6965 15 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0838 16 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0841 17 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0776 18 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3897 19 H6 -3.2856 -2.2637 0.0958 H 1 <0> 0.0677 20 H7 -2.4555 -3.7759 0.5343 H 1 <0> 0.0897 21 H8 -1.6341 -2.7197 2.6219 H 1 <0> 0.0929 22 H9 -2.4642 -1.2074 2.1834 H 1 <0> 0.0900 23 H10 -3.4055 -2.0851 4.5512 H 1 <0> 0.3994 24 H11 -4.8535 -2.9238 4.4002 H 1 <0> 0.3963 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 12 1 12 7 8 1 13 7 19 1 14 7 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 2 19 9 11 am 20 11 23 1 21 11 24 1 22 12 13 2 23 12 14 1 @MOLECULE ZINC03869247 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3356 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6022 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4964 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0971 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2882 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5396 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4491 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3071 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4874 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2523 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1103 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0592 13 H2 -0.6379 -2.9378 1.7794 H 1 <0> 0.0781 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.1506 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0743 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0710 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0813 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3468 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1518 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7706 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.1462 22 O3 4.2962 -8.0060 -0.1500 O.2 1 <0> -1.1971 23 O4 2.3682 -9.6254 -0.6029 O.3 1 <0> -1.1921 24 O5 3.5546 -8.4715 -2.5539 O.3 1 <0> -1.1862 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.7089 26 P2 -0.6310 -6.6340 3.3526 P.3 1 <0> 2.1259 27 O7 -1.7490 -5.7063 3.9391 O.2 1 <0> -1.1953 28 O8 -1.2920 -7.7979 2.5385 O.3 1 <0> -1.1791 29 O9 0.2184 -7.2333 4.5247 O.3 1 <0> -1.1661 30 O10 1.3284 -3.3706 2.3113 O.3 1 <0> -0.4961 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8286 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1966 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2340 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0520 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0743 36 H9 1.6614 -2.4646 2.3705 H 1 <0> 0.3404 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4004 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4164 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 26 1 35 26 27 2 36 26 28 1 37 26 29 1 38 30 36 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC03869248 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3351 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6040 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4968 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1013 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2897 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5407 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4616 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2862 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4845 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2505 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1324 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0686 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0634 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.1512 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0746 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0562 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0738 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3195 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1447 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7702 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.1450 22 O3 2.5596 -8.7279 1.8983 O.2 1 <0> -1.1937 23 O4 4.3124 -8.8135 0.0367 O.3 1 <0> -1.1923 24 O5 4.8600 -7.6677 2.2576 O.3 1 <0> -1.1846 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.7113 26 P2 -0.7969 -6.9067 -2.6193 P.3 1 <0> 2.1263 27 O7 -1.2283 -6.1179 -3.9023 O.2 1 <0> -1.1919 28 O8 0.3845 -7.8730 -2.9730 O.3 1 <0> -1.1750 29 O9 -2.0114 -7.7401 -2.0856 O.3 1 <0> -1.1703 30 O10 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.4983 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8292 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1961 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2299 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0620 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0772 36 H9 -1.6580 -2.5776 -1.3738 H 1 <0> 0.3526 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4001 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4162 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 26 1 35 26 27 2 36 26 28 1 37 26 29 1 38 30 36 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC02583634 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione @ATOM 1 C1 5.0469 6.4444 -1.1881 C.3 1 <0> -0.0813 2 C2 4.4324 5.0954 -1.4595 C.2 1 <0> -0.2548 3 C3 3.1952 4.8031 -1.0046 C.2 1 <0> 0.1718 4 N1 2.6520 3.5735 -1.2604 N.am 1 <0> -0.5234 5 C4 3.3412 2.6513 -1.9566 C.2 1 <0> 0.6998 6 O1 2.8414 1.5634 -2.1685 O.2 1 <0> -0.5278 7 N2 4.5741 2.9179 -2.4262 N.am 1 <0> -0.6622 8 H1 5.0690 2.2234 -2.9484 H 1 <0> 0.4385 9 C5 5.1445 4.1177 -2.1953 C.2 1 <0> 0.5541 10 O2 6.2617 4.3583 -2.6162 O.2 1 <0> -0.5074 11 C6 1.3098 3.2562 -0.7664 C.3 1 <0> 0.3124 12 H2 0.9152 4.0782 -0.1693 H 1 <0> 0.1299 13 C7 0.3571 2.9313 -1.9451 C.3 1 <0> 0.0738 14 H3 0.8787 2.3770 -2.7254 H 1 <0> 0.1045 15 C8 -0.7145 2.0474 -1.2617 C.3 1 <0> 0.0474 16 H4 -0.9950 1.2177 -1.9106 H 1 <0> 0.0875 17 C9 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0560 18 H5 -0.5433 1.8843 0.8960 H 1 <0> 0.0955 19 O3 1.3263 2.0329 0.0003 O.3 1 <0> -0.3407 20 C10 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0763 21 O4 0.5585 -0.4797 1.2293 O.3 1 <0> -0.5639 22 O5 -1.8623 2.8270 -0.9201 O.3 1 <0> -0.5399 23 O6 -0.2260 4.1243 -2.4732 O.3 1 <0> -0.5372 24 H6 5.6010 6.4091 -0.2501 H 1 <0> 0.0724 25 H7 5.7247 6.7051 -2.0009 H 1 <0> 0.0782 26 H8 4.2594 7.1946 -1.1169 H 1 <0> 0.0722 27 H9 2.6370 5.5362 -0.4412 H 1 <0> 0.1806 28 H10 -1.0151 -0.3806 -0.1058 H 1 <0> 0.0627 29 H11 0.6096 -0.3546 -0.8323 H 1 <0> 0.0628 30 H12 0.6027 -1.4435 1.2937 H 1 <0> 0.3847 31 H13 -2.5416 2.3364 -0.4375 H 1 <0> 0.3861 32 H14 -0.8300 3.9727 -3.2130 H 1 <0> 0.3916 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 27 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 28 1 30 20 29 1 31 21 30 1 32 22 31 1 33 23 32 1 @MOLECULE ZINC00001872 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3789 0.0096 C.ar 1 <0> -0.1404 2 C2 1.1801 2.0731 0.0019 C.ar 1 <0> -0.0486 3 C3 2.3737 1.3393 -0.0134 C.ar 1 <0> -0.1332 4 C4 2.3075 -0.0560 -0.0203 C.ar 1 <0> 0.1023 5 N1 1.1421 -0.6709 -0.0129 N.ar 1 <0> -0.1229 6 O1 1.1111 -2.0865 -0.0202 O.3 1 <0> -0.5764 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0560 8 C6 3.6782 2.0286 -0.0227 C.2 1 <0> 0.5289 9 O2 3.7241 3.2506 -0.0169 O.co2 1 <0> -0.6690 10 O3 4.7135 1.3778 -0.0360 O.co2 1 <0> -0.6679 11 H1 -0.9561 1.9115 0.0259 H 1 <0> 0.1566 12 H2 1.1940 3.1530 0.0072 H 1 <0> 0.1559 13 H3 3.2188 -0.6355 -0.0321 H 1 <0> 0.1860 14 H4 -0.9310 -0.5478 0.0080 H 1 <0> 0.1727 @BOND 1 1 7 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 1 11 5 7 ar 12 7 14 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC00895175 18 17 0 0 0 SMALL USER_CHARGES 1-hydroxypropane-1,2,3-tricarboxylic acid @ATOM 1 C1 -0.9620 1.3683 0.3879 C.3 1 <0> -0.1328 2 C2 -2.3980 1.0662 -0.0452 C.3 1 <0> -0.1224 3 H1 -2.8949 0.4801 0.7279 H 1 <0> 0.0748 4 C3 -3.1544 2.3795 -0.2548 C.3 1 <0> 0.0827 5 H2 -4.1470 2.1676 -0.6523 H 1 <0> 0.0852 6 C4 -3.2841 3.1002 1.0623 C.2 1 <0> 0.4527 7 O1 -2.7551 4.1754 1.2173 O.co2 1 <0> -0.6549 8 O2 -2.4367 3.2005 -1.1783 O.3 1 <0> -0.5606 9 C5 -2.3802 0.2855 -1.3340 C.2 1 <0> 0.5077 10 O3 -1.5205 0.4965 -2.1564 O.co2 1 <0> -0.6551 11 C6 -0.2534 0.0786 0.7127 C.2 1 <0> 0.4736 12 O4 -0.8371 -0.9742 0.6086 O.co2 1 <0> -0.6267 13 H3 -0.9755 2.0077 1.2705 H 1 <0> 0.0501 14 H4 -0.4378 1.8770 -0.4212 H 1 <0> 0.0616 15 H5 -1.5428 3.4291 -0.8889 H 1 <0> 0.3635 16 O5 -3.9874 2.5478 2.0633 O.co2 1 <0> -0.7781 17 O6 -3.3195 -0.6443 -1.5685 O.co2 1 <0> -0.8042 18 O7 1.0278 0.0989 1.1125 O.co2 1 <0> -0.8170 @BOND 1 1 2 1 2 1 11 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 16 1 13 8 15 1 14 9 10 2 15 9 17 1 16 11 12 2 17 11 18 1 @MOLECULE ZINC00119632 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1715 1.6923 -0.0834 C.3 1 <0> -0.1743 2 C2 0.0455 0.1679 -0.0498 C.3 1 <0> 0.0257 3 N1 0.6012 -0.3953 -1.2827 N.ar 1 <0> -0.3384 4 C3 -0.2026 -0.5044 -2.3519 C.ar 1 <0> 0.1284 5 C4 -1.5395 -0.0845 -2.2735 C.ar 1 <0> -0.2236 6 C5 -2.3603 -0.1992 -3.3769 C.ar 1 <0> 0.2635 7 C6 -1.8741 -0.7304 -4.5737 C.ar 1 <0> -0.1464 8 C7 -0.5781 -1.1446 -4.6718 C.ar 1 <0> -0.0411 9 C8 0.2744 -1.0395 -3.5711 C.ar 1 <0> -0.0750 10 C9 1.6723 -1.4772 -3.6491 C.ar 1 <0> -0.0189 11 C10 2.2215 -2.0149 -4.8122 C.ar 1 <0> -0.0723 12 C11 3.5299 -2.4048 -4.8259 C.ar 1 <0> -0.1118 13 C12 4.3265 -2.2715 -3.6868 C.ar 1 <0> 0.2299 14 C13 3.8054 -1.7416 -2.5208 C.ar 1 <0> -0.1562 15 C14 2.4697 -1.3373 -2.4893 C.ar 1 <0> -0.0623 16 C15 1.8615 -0.7628 -1.2871 C.ar 1 <0> 0.3312 17 C16 2.6759 -0.5993 -0.0614 C.ar 1 <0> -0.1258 18 C17 3.8200 0.1986 -0.0819 C.ar 1 <0> -0.0683 19 C18 4.5747 0.3470 1.0635 C.ar 1 <0> -0.1107 20 C19 4.1991 -0.2940 2.2307 C.ar 1 <0> -0.0740 21 C20 3.0655 -1.0868 2.2574 C.ar 1 <0> -0.1087 22 C21 2.2990 -1.2380 1.1202 C.ar 1 <0> -0.0895 23 N2 5.6622 -2.6775 -3.7256 N.pl3 1 <0> -0.8602 24 N3 -3.6895 0.2193 -3.2960 N.pl3 1 <0> -0.8552 25 H1 1.2256 1.9700 -0.0776 H 1 <0> 0.0740 26 H2 -0.3004 2.0761 -0.9879 H 1 <0> 0.0757 27 H3 -0.3208 2.1170 0.7915 H 1 <0> 0.1007 28 H4 0.5934 -0.2232 0.8075 H 1 <0> 0.1312 29 H5 -1.0056 -0.1080 0.0342 H 1 <0> 0.1257 30 H6 -1.9248 0.3269 -1.3522 H 1 <0> 0.1467 31 H7 -2.5295 -0.8142 -5.4280 H 1 <0> 0.1476 32 H8 -0.2113 -1.5540 -5.6015 H 1 <0> 0.1526 33 H9 1.6143 -2.1229 -5.6988 H 1 <0> 0.1506 34 H10 3.9535 -2.8215 -5.7278 H 1 <0> 0.1471 35 H11 4.4261 -1.6411 -1.6427 H 1 <0> 0.1455 36 H12 4.1146 0.6990 -0.9926 H 1 <0> 0.1380 37 H13 5.4606 0.9644 1.0489 H 1 <0> 0.1430 38 H14 4.7935 -0.1754 3.1245 H 1 <0> 0.1408 39 H15 2.7775 -1.5846 3.1716 H 1 <0> 0.1427 40 H16 1.4117 -1.8532 1.1436 H 1 <0> 0.1342 41 H17 6.0324 -3.0501 -4.5410 H 1 <0> 0.4099 42 H18 6.2197 -2.5870 -2.9370 H 1 <0> 0.4081 43 H19 -4.0322 0.5886 -2.4670 H 1 <0> 0.4084 44 H20 -4.2706 0.1408 -4.0687 H 1 <0> 0.4120 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 16 ar 9 3 4 ar 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 30 1 14 6 7 ar 15 6 24 1 16 7 8 ar 17 7 31 1 18 8 9 ar 19 8 32 1 20 9 10 ar 21 10 15 ar 22 10 11 ar 23 11 12 ar 24 11 33 1 25 12 13 ar 26 12 34 1 27 13 14 ar 28 13 23 1 29 14 15 ar 30 14 35 1 31 15 16 ar 32 16 17 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 36 1 37 19 20 ar 38 19 37 1 39 20 21 ar 40 20 38 1 41 21 22 ar 42 21 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 @MOLECULE ZINC03869249 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3375 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6022 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4973 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0985 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2894 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5391 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4506 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2992 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4860 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2552 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1137 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0567 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0858 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.1526 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0781 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0744 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0864 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3485 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1493 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7688 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.1446 22 O3 4.2962 -8.0060 -0.1500 O.2 1 <0> -1.1969 23 O4 2.3682 -9.6254 -0.6029 O.3 1 <0> -1.1907 24 O5 3.5546 -8.4715 -2.5539 O.3 1 <0> -1.1848 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.7264 26 P2 -0.6310 -6.6340 3.3526 P.3 1 <0> 2.1228 27 O7 -1.7490 -5.7063 3.9391 O.2 1 <0> -1.1870 28 O8 -1.2920 -7.7979 2.5385 O.3 1 <0> -1.1769 29 O9 0.2184 -7.2333 4.5247 O.3 1 <0> -1.1664 30 O10 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5236 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8286 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1978 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2340 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0492 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0777 36 H9 -0.7385 -1.8024 1.9150 H 1 <0> 0.3565 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4007 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4162 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 26 1 35 26 27 2 36 26 28 1 37 26 29 1 38 30 36 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC12495403 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1198 1.5198 0.0759 C.3 1 <0> -0.1392 2 C2 0.0208 -0.0056 0.0110 C.3 1 <0> 0.1550 3 C3 0.8046 -0.6174 1.1739 C.3 1 <0> -0.1551 4 C4 0.2194 -0.1243 2.4988 C.3 1 <0> 0.1451 5 O1 0.9514 -0.6957 3.5849 O.3 1 <0> -0.7736 6 P1 0.6082 -0.3939 5.1287 P.3 1 <0> 2.2904 7 O2 0.6208 1.1320 5.3702 O.2 1 <0> -1.1265 8 O3 -0.7906 -0.9570 5.4649 O.3 1 <0> -1.1366 9 O4 1.7097 -1.0954 6.0704 O.3 1 <0> -1.0935 10 P2 2.1190 -0.9397 7.6196 P.3 1 <0> 2.2184 11 O5 2.0815 0.5744 8.0201 O.2 1 <0> -1.1965 12 O6 1.1087 -1.7405 8.5098 O.3 1 <0> -1.2079 13 O7 3.5653 -1.5016 7.8367 O.3 1 <0> -1.2084 14 C5 0.6061 -0.4987 -1.3138 C.3 1 <0> -0.2048 15 C6 0.5145 -2.0017 -1.3750 C.2 1 <0> 0.4952 16 O8 -0.0681 -2.6132 -0.4957 O.co2 1 <0> -0.6773 17 O9 1.0229 -2.6061 -2.3038 O.co2 1 <0> -0.7192 18 O10 -1.3501 -0.3983 0.1017 O.3 1 <0> -0.5784 19 H1 1.1683 1.8144 0.1188 H 1 <0> 0.0604 20 H2 -0.3431 1.9520 -0.8113 H 1 <0> 0.0436 21 H3 -0.3955 1.8798 0.9665 H 1 <0> 0.0664 22 H4 0.7341 -1.7041 1.1277 H 1 <0> 0.1021 23 H5 1.8503 -0.3179 1.1048 H 1 <0> 0.0536 24 H6 0.2898 0.9624 2.5450 H 1 <0> 0.0351 25 H7 -0.8264 -0.4238 2.5679 H 1 <0> 0.0450 26 H8 0.0448 -0.0665 -2.1422 H 1 <0> 0.0564 27 H9 1.6505 -0.1951 -1.3851 H 1 <0> 0.0610 28 H10 -1.4884 -1.3547 0.0671 H 1 <0> 0.3894 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 14 1 7 2 18 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 6 7 2 16 6 8 1 17 6 9 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 14 15 1 23 14 26 1 24 14 27 1 25 15 16 2 26 15 17 1 27 18 28 1 @MOLECULE ZINC03779067 43 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0136 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2887 3 C2 0.6264 -0.6189 1.0424 C.ar 1 <0> 0.1429 4 C3 1.2031 0.1516 2.0530 C.ar 1 <0> -0.1202 5 C4 1.8418 -0.4341 3.1045 C.ar 1 <0> -0.0704 6 C5 1.9261 -1.8316 3.1779 C.ar 1 <0> -0.0105 7 C6 2.5968 -2.4870 4.2229 C.ar 1 <0> -0.0614 8 C7 2.6403 -3.8693 4.2273 C.ar 1 <0> 0.1412 9 N1 2.0106 -4.5918 3.2934 N.ar 1 <0> -0.3307 10 C8 1.3947 -4.0242 2.2779 C.ar 1 <0> 0.1975 11 C9 1.3272 -2.6290 2.1659 C.ar 1 <0> -0.0787 12 C10 0.6770 -1.9992 1.0889 C.ar 1 <0> 0.0923 13 O2 0.1092 -2.7405 0.1016 O.3 1 <0> -0.3137 14 C11 0.9357 -3.0758 -1.0149 C.3 1 <0> 0.0259 15 C12 1.9532 -6.0541 3.3995 C.3 1 <0> 0.0528 16 C13 3.2796 -6.6194 3.8964 C.3 1 <0> -0.0988 17 C14 3.6912 -5.9129 5.1642 C.ar 1 <0> -0.0585 18 C15 3.3818 -4.5627 5.3129 C.ar 1 <0> -0.0838 19 C16 3.7527 -3.8517 6.4596 C.ar 1 <0> -0.0631 20 C17 4.4337 -4.5508 7.4439 C.ar 1 <0> 0.0424 21 C18 4.7346 -5.9145 7.2930 C.ar 1 <0> 0.0759 22 C19 4.3666 -6.6141 6.1497 C.ar 1 <0> -0.0891 23 O3 5.3933 -6.3392 8.3951 O.3 1 <0> -0.2931 24 C20 5.8491 -5.1413 9.0576 C.3 1 <0> 0.2095 25 O4 4.9099 -4.1296 8.6377 O.3 1 <0> -0.2956 26 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0669 27 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1178 28 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0680 29 H4 1.1426 1.2286 2.0006 H 1 <0> 0.1623 30 H5 2.2822 0.1764 3.8789 H 1 <0> 0.1638 31 H6 3.0714 -1.9207 5.0105 H 1 <0> 0.1839 32 H7 0.9352 -4.6421 1.5207 H 1 <0> 0.2120 33 H8 0.3611 -3.6674 -1.7276 H 1 <0> 0.1111 34 H9 1.2828 -2.1622 -1.4974 H 1 <0> 0.0603 35 H10 1.7936 -3.6537 -0.6712 H 1 <0> 0.0476 36 H11 1.1624 -6.3315 4.0965 H 1 <0> 0.1313 37 H12 1.7293 -6.4755 2.4195 H 1 <0> 0.1383 38 H13 3.1676 -7.6853 4.0953 H 1 <0> 0.1300 39 H14 4.0448 -6.4720 3.1344 H 1 <0> 0.1062 40 H15 3.5189 -2.8034 6.5727 H 1 <0> 0.1569 41 H16 4.5977 -7.6628 6.0344 H 1 <0> 0.1608 42 H17 5.8163 -5.2672 10.1398 H 1 <0> 0.1448 43 H18 6.8574 -4.8850 8.7323 H 1 <0> 0.1004 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 12 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 18 1 17 8 9 ar 18 9 10 ar 19 9 15 1 20 10 11 ar 21 10 32 1 22 11 12 ar 23 12 13 1 24 13 14 1 25 14 33 1 26 14 34 1 27 14 35 1 28 15 16 1 29 15 36 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 22 ar 35 17 18 ar 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 25 1 40 20 21 ar 41 21 22 ar 42 21 23 1 43 22 41 1 44 23 24 1 45 24 25 1 46 24 42 1 47 24 43 1 @MOLECULE ZINC03869250 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0134 1.3103 0.1154 C.ar 1 <0> 0.3349 2 N1 1.0909 2.0346 0.0954 N.ar 1 <0> -0.6051 3 C2 2.2886 1.4617 0.0386 C.ar 1 <0> 0.4984 4 C3 2.3586 0.0585 -0.0000 C.ar 1 <0> -0.0989 5 C4 1.1555 -0.6665 0.0235 C.ar 1 <0> 0.2949 6 N2 0.0038 -0.0053 0.0809 N.ar 1 <0> -0.5475 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4525 8 C5 2.8721 -2.0471 -0.0716 C.2 1 <0> 0.2860 9 N4 3.3675 -0.8437 -0.0582 N.2 1 <0> -0.4823 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2461 11 H1 -0.2395 -2.9496 0.6561 H 1 <0> 0.1342 12 C7 0.0795 -3.4144 -1.4484 C.3 1 <0> 0.0602 13 H2 -0.9442 -3.7876 -1.4185 H 1 <0> 0.1008 14 C8 1.0364 -4.5013 -1.9871 C.3 1 <0> 0.1495 15 H3 1.5712 -4.1384 -2.8649 H 1 <0> 0.0775 16 C9 2.0175 -4.7496 -0.8200 C.3 1 <0> 0.0542 17 H4 2.9166 -4.1463 -0.9451 H 1 <0> 0.0758 18 O1 1.2959 -4.3379 0.3646 O.3 1 <0> -0.3202 19 C10 2.3805 -6.2336 -0.7360 C.3 1 <0> 0.1440 20 O2 3.3752 -6.4243 0.2721 O.3 1 <0> -0.7705 21 P1 3.9931 -7.8666 0.6326 P.3 1 <0> 2.1448 22 O3 2.8328 -8.8583 0.9858 O.2 1 <0> -1.1954 23 O4 4.7921 -8.4149 -0.5984 O.3 1 <0> -1.1904 24 O5 4.9556 -7.7302 1.8612 O.3 1 <0> -1.1847 25 O6 0.3141 -5.6939 -2.3001 O.3 1 <0> -0.7276 26 P2 0.3016 -6.3514 -3.7697 P.3 1 <0> 2.1189 27 O7 -0.1661 -5.2830 -4.8158 O.2 1 <0> -1.1896 28 O8 1.7439 -6.8427 -4.1343 O.3 1 <0> -1.1700 29 O9 -0.6851 -7.5681 -3.7891 O.3 1 <0> -1.1662 30 O10 0.1574 -2.2333 -2.2491 O.3 1 <0> -0.5368 31 N5 3.4401 2.2289 0.0176 N.pl3 1 <0> -0.8288 32 H5 -0.9660 1.8165 0.1664 H 1 <0> 0.1948 33 H6 3.4535 -2.9562 -0.1151 H 1 <0> 0.2338 34 H7 1.4915 -6.8114 -0.4831 H 1 <0> 0.0592 35 H8 2.7695 -6.5675 -1.6979 H 1 <0> 0.0826 36 H9 -0.3795 -1.4992 -1.9204 H 1 <0> 0.3596 37 H10 3.3787 3.1966 0.0444 H 1 <0> 0.3997 38 H11 4.3087 1.7990 -0.0239 H 1 <0> 0.4167 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 26 1 35 26 27 2 36 26 28 1 37 26 29 1 38 30 36 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC03871118 31 32 0 0 0 SMALL USER_CHARGES [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -2.6105 1.3245 7.6159 C.2 1 <0> 0.1640 2 C2 -2.1991 0.5392 8.6349 C.2 1 <0> -0.0953 3 C3 -1.1337 -0.3700 8.4174 C.2 1 <0> 0.5470 4 O1 -0.7417 -1.0850 9.3221 O.2 1 <0> -0.5143 5 N1 -0.5579 -0.4359 7.2000 N.am 1 <0> -0.6544 6 H1 0.1943 -1.0749 7.0391 H 1 <0> 0.4446 7 C4 -0.9909 0.3545 6.2004 C.2 1 <0> 0.6678 8 O2 -0.4617 0.2831 5.1080 O.2 1 <0> -0.4406 9 N2 -2.0011 1.2222 6.3922 N.am 1 <0> -0.5215 10 C5 -2.4500 2.0698 5.2848 C.3 1 <0> 0.2879 11 H2 -2.3524 3.1229 5.5483 H 1 <0> 0.1059 12 C6 -3.9134 1.7413 4.9151 C.3 1 <0> -0.1991 13 C7 -3.9501 1.8714 3.3760 C.3 1 <0> 0.0802 14 H3 -4.6485 2.6523 3.0752 H 1 <0> 0.0806 15 C8 -2.5045 2.2631 2.9978 C.3 1 <0> 0.0742 16 H4 -2.4137 3.3457 2.9093 H 1 <0> 0.0918 17 O3 -1.6931 1.7782 4.0898 O.3 1 <0> -0.2982 18 C9 -2.0945 1.5864 1.6883 C.3 1 <0> 0.1509 19 O4 -0.7716 1.9950 1.3348 O.3 1 <0> -0.7560 20 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.1381 21 O5 0.0021 -0.0041 0.0020 O.2 1 <0> -1.1654 22 O6 -4.3039 0.6235 2.7763 O.3 1 <0> -0.5354 23 F1 -2.7915 0.6229 9.8462 F 1 <0> -0.1097 24 H5 -3.4178 2.0265 7.7633 H 1 <0> 0.1853 25 H6 -4.1652 0.7251 5.2186 H 1 <0> 0.0931 26 H7 -4.5939 2.4565 5.3773 H 1 <0> 0.0929 27 H8 -2.7873 1.8749 0.8978 H 1 <0> 0.0491 28 H9 -2.1187 0.5041 1.8155 H 1 <0> 0.0535 29 H10 -5.2021 0.3294 2.9808 H 1 <0> 0.3691 30 O7 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1822 31 O8 -0.7967 2.0091 -1.2942 O.3 1 <0> -1.2041 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC03871119 31 32 0 0 0 SMALL USER_CHARGES [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 3.4173 4.2862 -1.8730 C.2 1 <0> 0.1564 2 C2 4.5996 4.8796 -2.1459 C.2 1 <0> -0.0873 3 C3 5.4703 4.2794 -3.0896 C.2 1 <0> 0.5474 4 O1 6.5397 4.7980 -3.3558 O.2 1 <0> -0.5056 5 N1 5.1037 3.1293 -3.6903 N.am 1 <0> -0.6531 6 H1 5.7129 2.6998 -4.3569 H 1 <0> 0.4405 7 C4 3.9216 2.5567 -3.3968 C.2 1 <0> 0.7001 8 O2 3.6050 1.5197 -3.9473 O.2 1 <0> -0.5377 9 N2 3.0853 3.1148 -2.5028 N.am 1 <0> -0.5293 10 C5 1.8052 2.4679 -2.2042 C.3 1 <0> 0.2913 11 H2 1.3291 2.1397 -3.1282 H 1 <0> 0.1387 12 C6 2.0328 1.2602 -1.2744 C.3 1 <0> -0.1843 13 C7 1.2591 1.6240 0.0162 C.3 1 <0> 0.0770 14 H3 1.8259 1.3393 0.9027 H 1 <0> 0.0857 15 C8 1.1452 3.1656 -0.0961 C.3 1 <0> 0.0677 16 H4 2.0653 3.6440 0.2397 H 1 <0> 0.0922 17 O3 0.9440 3.3856 -1.5097 O.3 1 <0> -0.3222 18 C9 -0.0533 3.6772 0.7057 C.3 1 <0> 0.1444 19 O4 -0.0678 5.1059 0.6815 O.3 1 <0> -0.7584 20 P1 -1.1937 5.9841 1.4252 P.3 1 <0> 2.1329 21 O5 -2.5346 5.5600 0.9640 O.2 1 <0> -1.1635 22 O6 -0.0342 1.0163 0.0239 O.3 1 <0> -0.5355 23 F1 4.9454 6.0319 -1.5312 F 1 <0> -0.0994 24 H5 2.7389 4.7303 -1.1596 H 1 <0> 0.2027 25 H6 3.0947 1.1378 -1.0610 H 1 <0> 0.0881 26 H7 1.6254 0.3531 -1.7206 H 1 <0> 0.1036 27 H8 -0.9746 3.2969 0.2645 H 1 <0> 0.0589 28 H9 0.0253 3.3320 1.7366 H 1 <0> 0.0544 29 H10 -0.0145 0.0498 0.0476 H 1 <0> 0.3732 30 O7 -1.0798 5.7664 3.0164 O.3 1 <0> -1.2007 31 O8 -0.9749 7.5412 1.0795 O.3 1 <0> -1.1781 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC01531062 41 40 0 0 0 SMALL USER_CHARGES tetradec-9-enoic acid @ATOM 1 C1 -2.7372 4.7176 2.4040 C.3 1 <0> -0.1540 2 C2 -2.7017 3.7530 1.2169 C.3 1 <0> -0.1258 3 C3 -1.3664 3.0061 1.2065 C.3 1 <0> -0.1165 4 C4 -1.3309 2.0415 0.0195 C.3 1 <0> -0.0906 5 C5 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1665 6 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1522 7 C7 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.0930 8 C8 1.3696 -1.7171 1.1615 C.3 1 <0> -0.1150 9 C9 2.7049 -2.4640 1.1447 C.3 1 <0> -0.1196 10 C10 2.7573 -3.4414 2.3206 C.3 1 <0> -0.1193 11 C11 4.0925 -4.1883 2.3039 C.3 1 <0> -0.1198 12 C12 4.1449 -5.1657 3.4798 C.3 1 <0> -0.0989 13 C13 5.4801 -5.9125 3.4631 C.3 1 <0> -0.1583 14 C14 5.5318 -6.8753 4.6213 C.2 1 <0> 0.4568 15 O1 4.5966 -6.9557 5.3822 O.co2 1 <0> -0.6426 16 H1 -2.6278 4.1562 3.3318 H 1 <0> 0.0542 17 H2 -1.9208 5.4342 2.3144 H 1 <0> 0.0533 18 H3 -3.6885 5.2497 2.4114 H 1 <0> 0.0525 19 H4 -2.8112 4.3145 0.2891 H 1 <0> 0.0599 20 H5 -3.5181 3.0364 1.3065 H 1 <0> 0.0605 21 H6 -1.2570 2.4446 2.1344 H 1 <0> 0.0631 22 H7 -0.5500 3.7227 1.1170 H 1 <0> 0.0617 23 H8 -1.4404 2.6029 -0.9084 H 1 <0> 0.0678 24 H9 -2.1473 1.3249 0.1090 H 1 <0> 0.0639 25 H10 0.9122 1.8585 0.0033 H 1 <0> 0.1065 26 H11 -0.9258 -0.5567 0.0079 H 1 <0> 0.1063 27 H12 1.4134 -1.2911 -0.9498 H 1 <0> 0.0698 28 H13 2.1349 -0.0241 0.0711 H 1 <0> 0.0641 29 H14 1.2735 -1.1657 2.0968 H 1 <0> 0.0614 30 H15 0.5519 -2.4327 1.0758 H 1 <0> 0.0616 31 H16 2.8010 -3.0154 0.2094 H 1 <0> 0.0596 32 H17 3.5226 -1.7484 1.2303 H 1 <0> 0.0592 33 H18 2.6611 -2.8900 3.2560 H 1 <0> 0.0598 34 H19 1.9396 -4.1570 2.2350 H 1 <0> 0.0599 35 H20 4.1887 -4.7397 1.3686 H 1 <0> 0.0555 36 H21 4.9102 -3.4727 2.3895 H 1 <0> 0.0554 37 H22 4.0488 -4.6143 4.4151 H 1 <0> 0.0584 38 H23 3.3272 -5.8813 3.3942 H 1 <0> 0.0584 39 H24 5.5763 -6.4640 2.5278 H 1 <0> 0.0612 40 H25 6.2979 -5.1969 3.5487 H 1 <0> 0.0612 41 O2 6.6167 -7.6433 4.8078 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 2 15 5 25 1 16 6 7 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 9 1 22 8 29 1 23 8 30 1 24 9 10 1 25 9 31 1 26 9 32 1 27 10 11 1 28 10 33 1 29 10 34 1 30 11 12 1 31 11 35 1 32 11 36 1 33 12 13 1 34 12 37 1 35 12 38 1 36 13 14 1 37 13 39 1 38 13 40 1 39 14 15 2 40 14 41 1 @MOLECULE ZINC03777423 49 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2448 2.1367 0.3398 C.3 1 <0> -0.1537 2 C2 0.0467 0.6225 0.4342 C.3 1 <0> -0.1262 3 C3 1.0054 0.0469 1.4785 C.3 1 <0> -0.1212 4 C4 0.8073 -1.4673 1.5729 C.3 1 <0> -0.1148 5 C5 1.7659 -2.0429 2.6172 C.3 1 <0> -0.1012 6 C6 1.5708 -3.5344 2.7102 C.2 1 <0> -0.1651 7 C7 2.5997 -4.3377 2.5996 C.2 1 <0> -0.1464 8 C8 3.9951 -3.7715 2.5429 C.3 1 <0> -0.0843 9 C9 4.8465 -4.4270 3.5995 C.2 1 <0> -0.1604 10 C10 5.9940 -4.9683 3.2732 C.2 1 <0> -0.1421 11 C11 6.5395 -4.7952 1.8791 C.3 1 <0> -0.0854 12 C12 7.9405 -4.2449 1.9526 C.2 1 <0> -0.1662 13 C13 8.9177 -4.8559 1.3297 C.2 1 <0> -0.1445 14 C14 8.6177 -6.0028 0.3993 C.3 1 <0> -0.1035 15 C15 9.2620 -5.7367 -0.9626 C.3 1 <0> -0.1137 16 C16 8.9574 -6.9012 -1.9072 C.3 1 <0> -0.0935 17 C17 9.6018 -6.6351 -3.2691 C.3 1 <0> -0.1838 18 C18 9.3018 -7.7820 -4.1995 C.2 1 <0> 0.4874 19 O1 8.6345 -8.7249 -3.8094 O.co2 1 <0> -0.6999 20 O2 9.7265 -7.7671 -5.3422 O.co2 1 <0> -0.7097 21 H1 1.2726 2.3511 0.0468 H 1 <0> 0.0539 22 H2 -0.4381 2.5467 -0.4042 H 1 <0> 0.0526 23 H3 0.0411 2.5909 1.3094 H 1 <0> 0.0523 24 H4 -0.9810 0.4081 0.7271 H 1 <0> 0.0596 25 H5 0.2504 0.1682 -0.5355 H 1 <0> 0.0616 26 H6 2.0331 0.2613 1.1855 H 1 <0> 0.0618 27 H7 0.8017 0.5011 2.4482 H 1 <0> 0.0600 28 H8 -0.2205 -1.6817 1.8659 H 1 <0> 0.0603 29 H9 1.0110 -1.9216 0.6032 H 1 <0> 0.0633 30 H10 2.7937 -1.8285 2.3242 H 1 <0> 0.0764 31 H11 1.5622 -1.5887 3.5869 H 1 <0> 0.0664 32 H12 0.5828 -3.9409 2.8680 H 1 <0> 0.1072 33 H13 2.4478 -5.4058 2.5491 H 1 <0> 0.1091 34 H14 4.4251 -3.9625 1.5597 H 1 <0> 0.0860 35 H15 3.9586 -2.6967 2.7209 H 1 <0> 0.0820 36 H16 4.5107 -4.4505 4.6257 H 1 <0> 0.1070 37 H17 6.5491 -5.5386 4.0033 H 1 <0> 0.1088 38 H18 6.5542 -5.7601 1.3723 H 1 <0> 0.0883 39 H19 5.9059 -4.1031 1.3244 H 1 <0> 0.0812 40 H20 8.1389 -3.3469 2.5188 H 1 <0> 0.1048 41 H21 9.9382 -4.5376 1.4829 H 1 <0> 0.1068 42 H22 9.0205 -6.9251 0.8179 H 1 <0> 0.0691 43 H23 7.5388 -6.0997 0.2781 H 1 <0> 0.0748 44 H24 8.8592 -4.8144 -1.3812 H 1 <0> 0.0553 45 H25 10.3409 -5.6399 -0.8414 H 1 <0> 0.0552 46 H26 9.3603 -7.8235 -1.4886 H 1 <0> 0.0579 47 H27 7.8785 -6.9980 -2.0284 H 1 <0> 0.0577 48 H28 9.1990 -5.7128 -3.6877 H 1 <0> 0.0543 49 H29 10.6807 -6.5382 -3.1479 H 1 <0> 0.0543 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 2 18 6 32 1 19 7 8 1 20 7 33 1 21 8 9 1 22 8 34 1 23 8 35 1 24 9 10 2 25 9 36 1 26 10 11 1 27 10 37 1 28 11 12 1 29 11 38 1 30 11 39 1 31 12 13 2 32 12 40 1 33 13 14 1 34 13 41 1 35 14 15 1 36 14 42 1 37 14 43 1 38 15 16 1 39 15 44 1 40 15 45 1 41 16 17 1 42 16 46 1 43 16 47 1 44 17 18 1 45 17 48 1 46 17 49 1 47 18 19 2 48 18 20 1 @MOLECULE ZINC13525580 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3117 0.0093 C.ar 1 <0> 0.1862 2 C2 1.1844 2.0418 0.0017 C.ar 1 <0> -0.0723 3 N1 2.3540 1.4089 -0.0128 N.ar 1 <0> -0.3102 4 C3 2.3804 0.0896 -0.0201 C.ar 1 <0> -0.0719 5 C4 1.1700 -0.6511 -0.0125 C.ar 1 <0> 0.3931 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4506 7 N3 1.2254 -1.9923 -0.0198 N.2 1 <0> -0.5778 8 C5 2.3677 -2.6375 -0.0337 C.2 1 <0> 0.6780 9 N4 3.5783 -2.0115 -0.0418 N.am 1 <0> -0.6638 10 C6 3.6514 -0.6602 -0.0357 C.2 1 <0> 0.5864 11 O1 4.7235 -0.0856 -0.0433 O.2 1 <0> -0.4628 12 N5 2.3424 -4.0059 -0.0398 N.pl3 1 <0> -0.8037 13 C7 1.1472 3.5134 0.0094 C.2 1 <0> 0.4144 14 O2 0.0822 4.0930 0.0223 O.2 1 <0> -0.4458 15 H1 -0.9607 1.8345 0.0256 H 1 <0> 0.1931 16 H2 1.4936 -4.4753 -0.0339 H 1 <0> 0.4359 17 H3 3.1733 -4.5062 -0.0501 H 1 <0> 0.4207 18 H4 2.0686 4.0769 0.0037 H 1 <0> 0.1266 19 H5 4.3929 -2.5380 -0.0521 H 1 <0> 0.4244 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 10 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 2 12 8 9 1 13 8 12 1 14 9 10 am 15 9 19 1 16 10 11 2 17 12 16 1 18 12 17 1 19 13 14 2 20 13 18 1 @MOLECULE ZINC21983142 50 51 0 0 0 SMALL USER_CHARGES (2S)-5-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]-2-methyl-pentanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1036 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0956 3 C3 -0.0015 1.8055 2.4038 C.ar 1 <0> -0.0792 4 C4 -0.6475 2.2539 3.5510 C.ar 1 <0> 0.1092 5 C5 -2.0155 2.4625 3.5327 C.ar 1 <0> -0.1228 6 C6 -2.7333 2.2298 2.3718 C.ar 1 <0> -0.1546 7 C7 -2.0874 1.7903 1.2273 C.ar 1 <0> 0.1224 8 O1 -2.7957 1.5681 0.0879 O.3 1 <0> -0.5082 9 C8 -4.2222 2.4615 2.3511 C.3 1 <0> -0.1068 10 C9 -2.7543 2.9372 4.7583 C.3 1 <0> -0.0771 11 C10 -1.7637 3.5456 5.7540 C.3 1 <0> -0.1492 12 C11 -0.5868 2.5752 5.9166 C.3 1 <0> 0.1208 13 O2 0.0964 2.4816 4.6659 O.3 1 <0> -0.2972 14 C12 -1.1088 1.1958 6.3238 C.3 1 <0> -0.1778 15 C13 0.3702 3.1008 6.9884 C.3 1 <0> -0.1044 16 C14 1.5419 2.1296 7.1466 C.3 1 <0> -0.1195 17 C15 2.4989 2.6553 8.2184 C.3 1 <0> -0.0930 18 C16 3.6705 1.6841 8.3766 C.3 1 <0> -0.1342 19 H1 4.1638 1.5317 7.4053 H 1 <0> 0.0664 20 C17 3.1558 0.3473 8.9140 C.3 1 <0> -0.1233 21 C18 4.6740 2.2606 9.3418 C.2 1 <0> 0.4631 22 O3 4.4728 3.3378 9.8508 O.co2 1 <0> -0.6432 23 O4 5.7914 1.5775 9.6359 O.co2 1 <0> -0.7756 24 C19 1.4874 1.5735 2.4233 C.3 1 <0> -0.1113 25 H2 1.0611 0.9723 0.2178 H 1 <0> 0.0691 26 H3 -0.1527 1.8154 -0.8033 H 1 <0> 0.0661 27 H4 -0.4317 0.1150 -0.2955 H 1 <0> 0.0662 28 H5 -3.8818 1.7418 0.0728 H 1 <0> 0.4183 29 H6 -4.6161 2.2253 1.3516 H 1 <0> 0.0569 30 H7 -4.4327 3.5147 2.5888 H 1 <0> 0.0728 31 H8 -4.7045 1.8136 3.0978 H 1 <0> 0.0723 32 H9 -3.4941 3.6980 4.4687 H 1 <0> 0.0782 33 H10 -3.2685 2.0863 5.2290 H 1 <0> 0.0786 34 H11 -1.4053 4.5122 5.3704 H 1 <0> 0.0760 35 H12 -2.2636 3.6978 6.7220 H 1 <0> 0.0833 36 H13 -0.2623 0.5029 6.4394 H 1 <0> 0.0734 37 H14 -1.7891 0.8172 5.5467 H 1 <0> 0.0591 38 H15 -1.6502 1.2757 7.2780 H 1 <0> 0.0705 39 H16 0.7505 4.0883 6.6880 H 1 <0> 0.0719 40 H17 -0.1644 3.1895 7.9457 H 1 <0> 0.0807 41 H18 1.1616 1.1421 7.4470 H 1 <0> 0.0628 42 H19 2.0765 2.0409 6.1893 H 1 <0> 0.0646 43 H20 2.8792 3.6428 7.9179 H 1 <0> 0.0599 44 H21 1.9643 2.7440 9.1757 H 1 <0> 0.0561 45 H22 3.9981 -0.3509 9.0277 H 1 <0> 0.0565 46 H23 2.4233 -0.0735 8.2095 H 1 <0> 0.0414 47 H24 2.6759 0.5052 9.8911 H 1 <0> 0.0435 48 H25 1.8825 1.8112 3.4220 H 1 <0> 0.0801 49 H26 1.9690 2.2201 1.6750 H 1 <0> 0.0680 50 H27 1.6974 0.5199 2.1871 H 1 <0> 0.0682 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 28 1 17 9 29 1 18 9 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 36 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 22 2 48 21 23 1 49 24 48 1 50 24 49 1 51 24 50 1 @MOLECULE ZINC00901723 18 17 0 0 0 SMALL USER_CHARGES 2-amino-4-oxo-pentanoic acid @ATOM 1 C1 0.7452 5.8663 2.7089 C.3 1 <0> -0.1990 2 C2 0.9539 5.1116 1.4213 C.2 1 <0> 0.3580 3 O1 1.0698 5.7132 0.3807 O.2 1 <0> -0.4720 4 C3 1.0180 3.6060 1.4324 C.3 1 <0> -0.1708 5 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.0092 6 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1433 7 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4563 8 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6116 9 H2 1.4927 5.6609 3.3406 H 1 <0> 0.0905 10 H3 0.7266 6.9367 2.5037 H 1 <0> 0.0904 11 H4 -0.2019 5.5657 3.1569 H 1 <0> 0.1042 12 H5 0.1601 3.2385 1.7916 H 1 <0> 0.1300 13 H6 1.8449 3.2821 2.0644 H 1 <0> 0.1226 14 H7 3.2893 3.1803 0.1103 H 1 <0> 0.4313 15 H8 2.6906 3.2654 -1.4389 H 1 <0> 0.4353 16 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6981 17 N1 2.5472 3.5608 -0.4746 N.4 1 <0> -0.6261 18 H9 2.5780 4.5861 -0.4302 H 1 <0> 0.4247 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 7 1 12 5 17 1 13 7 8 2 14 7 16 1 15 14 17 1 16 15 17 1 17 17 18 1 @MOLECULE ZINC13431057 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3297 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2337 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5115 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6744 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5636 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6287 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5069 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8237 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2923 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1140 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0460 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0890 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0444 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0860 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0865 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.1023 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3422 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1498 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7662 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.2919 21 O4 2.6466 8.0585 1.4468 O.2 1 <0> -1.1042 22 O5 5.0499 8.6223 0.9255 O.3 1 <0> -1.1194 23 O6 3.3077 8.6489 -0.9722 O.3 1 <0> -1.0982 24 P2 2.5902 10.0485 -1.3161 P.3 1 <0> 2.3458 25 O7 1.4895 10.3336 -0.2700 O.2 1 <0> -1.1160 26 O8 3.6365 11.1849 -1.2854 O.3 1 <0> -1.1409 27 O9 1.9293 9.9669 -2.7819 O.3 1 <0> -1.1051 28 P3 0.8486 10.8606 -3.5728 P.3 1 <0> 2.2216 29 O10 -0.2896 11.2964 -2.5884 O.2 1 <0> -1.1973 30 O11 1.5505 12.1340 -4.1560 O.3 1 <0> -1.2119 31 O12 0.2333 10.0211 -4.7437 O.3 1 <0> -1.2133 32 O13 4.7018 3.5050 2.9161 O.3 1 <0> -0.5221 33 O14 3.5603 1.3120 2.2948 O.3 1 <0> -0.5313 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1567 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1908 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4134 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4048 38 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0703 39 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0671 40 H11 4.9280 2.8878 3.6253 H 1 <0> 0.3656 41 H12 4.0220 1.0815 3.1126 H 1 <0> 0.3721 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 32 40 1 42 33 41 1 @MOLECULE ZINC21983145 50 51 0 0 0 SMALL USER_CHARGES (2R)-5-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]-2-methyl-pentanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1035 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0956 3 C3 -0.0015 1.8055 2.4038 C.ar 1 <0> -0.0793 4 C4 -0.6475 2.2539 3.5510 C.ar 1 <0> 0.1093 5 C5 -2.0155 2.4625 3.5327 C.ar 1 <0> -0.1228 6 C6 -2.7333 2.2298 2.3718 C.ar 1 <0> -0.1545 7 C7 -2.0874 1.7903 1.2273 C.ar 1 <0> 0.1223 8 O1 -2.7957 1.5681 0.0879 O.3 1 <0> -0.5082 9 C8 -4.2222 2.4615 2.3511 C.3 1 <0> -0.1069 10 C9 -2.7543 2.9372 4.7583 C.3 1 <0> -0.0772 11 C10 -1.7637 3.5456 5.7540 C.3 1 <0> -0.1491 12 C11 -0.5868 2.5752 5.9166 C.3 1 <0> 0.1209 13 O2 0.0964 2.4816 4.6659 O.3 1 <0> -0.2972 14 C12 -1.1088 1.1958 6.3238 C.3 1 <0> -0.1780 15 C13 0.3702 3.1008 6.9884 C.3 1 <0> -0.1043 16 C14 1.5419 2.1296 7.1466 C.3 1 <0> -0.1198 17 C15 2.4989 2.6553 8.2184 C.3 1 <0> -0.0931 18 C16 3.6705 1.6841 8.3766 C.3 1 <0> -0.1337 19 H1 3.2928 0.6760 8.6027 H 1 <0> 0.0650 20 C17 4.4875 1.6556 7.0833 C.3 1 <0> -0.1236 21 C18 4.5479 2.1367 9.5152 C.2 1 <0> 0.4630 22 O3 4.2652 3.1338 10.1363 O.co2 1 <0> -0.6434 23 O4 5.6435 1.4322 9.8392 O.co2 1 <0> -0.7756 24 C19 1.4874 1.5735 2.4233 C.3 1 <0> -0.1111 25 H2 1.0611 0.9723 0.2178 H 1 <0> 0.0690 26 H3 -0.1527 1.8154 -0.8033 H 1 <0> 0.0661 27 H4 -0.4317 0.1150 -0.2955 H 1 <0> 0.0662 28 H5 -3.8818 1.7418 0.0728 H 1 <0> 0.4183 29 H6 -4.6161 2.2253 1.3516 H 1 <0> 0.0569 30 H7 -4.4327 3.5147 2.5888 H 1 <0> 0.0728 31 H8 -4.7045 1.8136 3.0978 H 1 <0> 0.0723 32 H9 -3.4941 3.6980 4.4687 H 1 <0> 0.0782 33 H10 -3.2685 2.0863 5.2290 H 1 <0> 0.0787 34 H11 -1.4053 4.5122 5.3704 H 1 <0> 0.0759 35 H12 -2.2636 3.6978 6.7220 H 1 <0> 0.0834 36 H13 -0.2623 0.5029 6.4394 H 1 <0> 0.0736 37 H14 -1.7891 0.8172 5.5467 H 1 <0> 0.0591 38 H15 -1.6502 1.2757 7.2780 H 1 <0> 0.0706 39 H16 0.7505 4.0883 6.6880 H 1 <0> 0.0717 40 H17 -0.1644 3.1895 7.9457 H 1 <0> 0.0808 41 H18 1.1616 1.1421 7.4470 H 1 <0> 0.0585 42 H19 2.0765 2.0409 6.1893 H 1 <0> 0.0692 43 H20 2.8792 3.6428 7.9179 H 1 <0> 0.0573 44 H21 1.9643 2.7440 9.1757 H 1 <0> 0.0587 45 H22 5.3298 0.9574 7.1970 H 1 <0> 0.0559 46 H23 4.8730 2.6637 6.8709 H 1 <0> 0.0438 47 H24 3.8470 1.3253 6.2522 H 1 <0> 0.0433 48 H25 1.8825 1.8112 3.4220 H 1 <0> 0.0801 49 H26 1.9690 2.2201 1.6750 H 1 <0> 0.0678 50 H27 1.6974 0.5199 2.1871 H 1 <0> 0.0682 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 28 1 17 9 29 1 18 9 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 36 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 22 2 48 21 23 1 49 24 48 1 50 24 49 1 51 24 50 1 @MOLECULE ZINC03871126 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione @ATOM 1 C1 -4.3312 2.3903 -1.3335 C.2 1 <0> 0.1626 2 C2 -5.1028 3.2103 -2.0795 C.2 1 <0> -0.0741 3 C3 -4.5007 3.9736 -3.1109 C.2 1 <0> 0.5433 4 O1 -5.1763 4.7165 -3.8000 O.2 1 <0> -0.4959 5 N1 -3.1731 3.8694 -3.3224 N.am 1 <0> -0.6544 6 H1 -2.7411 4.4050 -4.0480 H 1 <0> 0.4445 7 C4 -2.4267 3.0478 -2.5614 C.2 1 <0> 0.6923 8 O2 -1.2307 2.9645 -2.7648 O.2 1 <0> -0.4878 9 N2 -2.9845 2.3176 -1.5787 N.am 1 <0> -0.5110 10 C5 -2.1458 1.4320 -0.7671 C.3 1 <0> 0.3053 11 H2 -2.4582 0.3952 -0.8920 H 1 <0> 0.1213 12 C6 -2.2165 1.8394 0.7213 C.3 1 <0> 0.0680 13 H3 -2.9248 1.2074 1.2570 H 1 <0> 0.0975 14 C7 -0.7810 1.6064 1.2430 C.3 1 <0> 0.0474 15 H4 -0.7795 0.8593 2.0366 H 1 <0> 0.0902 16 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0375 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0926 18 O3 -0.7528 1.5848 -1.1273 O.3 1 <0> -0.3005 19 C9 1.4146 1.6369 -0.0027 C.3 1 <0> 0.0823 20 O4 2.1316 1.0809 -1.1066 O.3 1 <0> -0.5611 21 O5 -0.2116 2.8323 1.7067 O.3 1 <0> -0.5417 22 O6 -2.5776 3.2163 0.8469 O.3 1 <0> -0.5323 23 F1 -6.4311 3.2981 -1.8488 F 1 <0> -0.1021 24 H6 -4.7723 1.7979 -0.5455 H 1 <0> 0.1855 25 H7 1.3843 2.7222 -0.0986 H 1 <0> 0.0671 26 H8 1.9147 1.3682 0.9278 H 1 <0> 0.0602 27 H9 3.0463 1.3869 -1.1757 H 1 <0> 0.3851 28 H10 0.7098 2.7557 1.9900 H 1 <0> 0.3852 29 H11 -2.5787 3.5411 1.7577 H 1 <0> 0.3930 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC05945454 40 42 0 0 0 SMALL USER_CHARGES 5-benzo[1,3]dioxol-5-yl-1-(1-piperidyl)penta-2,4-dien-1-one @ATOM 1 C1 -0.3982 1.3760 -1.7515 C.ar 1 <0> -0.0899 2 C2 0.6772 2.0741 -2.2552 C.ar 1 <0> -0.1003 3 C3 1.8866 1.4298 -2.4795 C.ar 1 <0> 0.0367 4 C4 2.0186 0.0690 -2.1954 C.ar 1 <0> 0.0287 5 C5 0.9461 -0.6381 -1.6905 C.ar 1 <0> -0.0868 6 C6 -0.2736 0.0117 -1.4641 C.ar 1 <0> -0.0548 7 C7 -1.4184 -0.7359 -0.9274 C.2 1 <0> -0.0765 8 C8 -2.5967 -0.1055 -0.7098 C.2 1 <0> -0.1591 9 C9 -3.6961 -0.8234 -0.1944 C.2 1 <0> -0.0102 10 C10 -4.8347 -0.1678 0.1483 C.2 1 <0> -0.2369 11 C11 -4.8614 1.2475 0.1564 C.2 1 <0> 0.5514 12 O1 -3.8362 1.8769 -0.0326 O.2 1 <0> -0.5447 13 N1 -6.0214 1.8984 0.3733 N.am 1 <0> -0.6102 14 C12 -7.2852 1.1578 0.4881 C.3 1 <0> 0.1031 15 C13 -7.9675 1.5571 1.8054 C.3 1 <0> -0.1371 16 C14 -8.1247 3.0787 1.8509 C.3 1 <0> -0.1217 17 C15 -6.7441 3.7375 1.8050 C.3 1 <0> -0.1357 18 C16 -6.0472 3.3625 0.4934 C.3 1 <0> 0.1102 19 O2 3.2918 -0.3178 -2.5016 O.3 1 <0> -0.3087 20 C17 3.8125 0.7174 -3.3560 C.3 1 <0> 0.2128 21 O3 3.0767 1.8903 -2.9617 O.3 1 <0> -0.3074 22 H1 -1.3384 1.8800 -1.5827 H 1 <0> 0.1481 23 H2 0.5794 3.1267 -2.4764 H 1 <0> 0.1386 24 H3 1.0473 -1.6907 -1.4707 H 1 <0> 0.1384 25 H4 -1.3203 -1.7885 -0.7063 H 1 <0> 0.1224 26 H5 -2.6949 0.9470 -0.9309 H 1 <0> 0.1709 27 H6 -3.6321 -1.8946 -0.0723 H 1 <0> 0.1278 28 H7 -5.7200 -0.7261 0.4146 H 1 <0> 0.1332 29 H8 -7.9328 1.4076 -0.3524 H 1 <0> 0.0713 30 H9 -7.0823 0.0869 0.4900 H 1 <0> 0.0896 31 H10 -7.3583 1.2289 2.6475 H 1 <0> 0.0681 32 H11 -8.9498 1.0880 1.8616 H 1 <0> 0.0762 33 H12 -8.6327 3.3638 2.7722 H 1 <0> 0.0664 34 H13 -8.7132 3.4088 0.9949 H 1 <0> 0.0649 35 H14 -6.1464 3.3888 2.6472 H 1 <0> 0.0664 36 H15 -6.8557 4.8203 1.8611 H 1 <0> 0.0758 37 H16 -5.0272 3.7467 0.4988 H 1 <0> 0.0934 38 H17 -6.5958 3.7884 -0.3467 H 1 <0> 0.0666 39 H18 3.6232 0.4808 -4.4031 H 1 <0> 0.0857 40 H19 4.8792 0.8578 -3.1810 H 1 <0> 0.1333 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 21 1 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 2 22 11 13 am 23 13 18 1 24 13 14 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 31 1 30 15 32 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 20 1 40 20 21 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC03871127 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione @ATOM 1 C1 1.1540 2.0551 0.0021 C.2 1 <0> 0.1502 2 C2 2.3356 1.4011 -0.0127 C.2 1 <0> -0.0682 3 C3 2.3387 -0.0163 -0.0203 C.2 1 <0> 0.5413 4 O1 3.3915 -0.6284 -0.0340 O.2 1 <0> -0.4906 5 N1 1.1655 -0.6806 -0.0127 N.am 1 <0> -0.6541 6 H1 1.1597 -1.6806 -0.0180 H 1 <0> 0.4462 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6862 8 O2 -1.0478 -0.6176 0.0091 O.2 1 <0> -0.4830 9 N2 -0.0162 1.3412 0.0094 N.am 1 <0> -0.5248 10 C5 -1.2985 2.0495 0.0193 C.3 1 <0> 0.3133 11 H2 -1.3802 2.7051 -0.8477 H 1 <0> 0.1229 12 C6 -1.4678 2.8535 1.3336 C.3 1 <0> 0.0687 13 H3 -1.0545 2.3058 2.1806 H 1 <0> 0.0972 14 C7 -3.0074 2.9678 1.4478 C.3 1 <0> 0.0500 15 H4 -3.3496 3.9312 1.0699 H 1 <0> 0.0978 16 C8 -3.5378 1.8224 0.5638 C.3 1 <0> 0.0415 17 H5 -4.1199 2.2309 -0.2623 H 1 <0> 0.0945 18 O3 -2.3966 1.1128 0.0537 O.3 1 <0> -0.3021 19 C9 -4.4079 0.8785 1.3963 C.3 1 <0> 0.0834 20 O4 -4.9753 -0.1202 0.5463 O.3 1 <0> -0.5612 21 O5 -3.4232 2.7872 2.8030 O.3 1 <0> -0.5513 22 O6 -0.8674 4.1455 1.2221 O.3 1 <0> -0.5487 23 F1 3.4987 2.0885 -0.0196 F 1 <0> -0.0990 24 H6 1.1312 3.1349 0.0077 H 1 <0> 0.1959 25 H7 -3.7960 0.4000 2.1609 H 1 <0> 0.0639 26 H8 -5.2067 1.4465 1.8731 H 1 <0> 0.0588 27 H9 -5.5403 -0.7548 1.0079 H 1 <0> 0.3843 28 H10 -4.3826 2.7913 2.9240 H 1 <0> 0.3884 29 H11 -0.9473 4.6864 2.0196 H 1 <0> 0.3986 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC03871128 29 30 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione @ATOM 1 C1 1.0923 1.5855 2.4205 C.2 1 <0> 0.1484 2 C2 1.5253 1.7771 3.6854 C.2 1 <0> -0.0743 3 C3 2.7211 2.5067 3.9014 C.2 1 <0> 0.5439 4 O1 3.1293 2.6966 5.0331 O.2 1 <0> -0.4931 5 N1 3.4024 2.9892 2.8426 N.am 1 <0> -0.6506 6 H1 4.2470 3.5047 2.9871 H 1 <0> 0.4461 7 C4 2.9508 2.7801 1.5921 C.2 1 <0> 0.7118 8 O2 3.5762 3.2219 0.6475 O.2 1 <0> -0.5273 9 N2 1.8176 2.0891 1.3719 N.am 1 <0> -0.5202 10 C5 1.3514 1.8779 -0.0008 C.3 1 <0> 0.3136 11 H2 1.4834 2.7895 -0.5835 H 1 <0> 0.1547 12 C6 2.1383 0.7227 -0.6496 C.3 1 <0> 0.0783 13 H3 2.6132 1.0556 -1.5725 H 1 <0> 0.1093 14 C7 1.0616 -0.3483 -0.9499 C.3 1 <0> 0.0483 15 H4 1.4319 -1.3473 -0.7200 H 1 <0> 0.0952 16 C8 -0.0779 0.0560 0.0199 C.3 1 <0> 0.0306 17 H5 0.1154 -0.3246 1.0229 H 1 <0> 0.0963 18 O3 -0.0352 1.4991 0.0068 O.3 1 <0> -0.3301 19 C9 -1.4277 -0.4478 -0.4949 C.3 1 <0> 0.0773 20 O4 -2.4574 -0.0728 0.4223 O.3 1 <0> -0.5627 21 O5 0.6272 -0.2675 -2.3089 O.3 1 <0> -0.5433 22 O6 3.1158 0.2086 0.2572 O.3 1 <0> -0.5421 23 F1 0.8257 1.2840 4.7307 F 1 <0> -0.1020 24 H6 0.1815 1.0353 2.2359 H 1 <0> 0.1865 25 H7 -1.6320 -0.0068 -1.4706 H 1 <0> 0.0676 26 H8 -1.3997 -1.5336 -0.5856 H 1 <0> 0.0681 27 H9 -3.3424 -0.3600 0.1589 H 1 <0> 0.3891 28 H10 -0.1090 -0.8571 -2.5222 H 1 <0> 0.3871 29 H11 3.6008 -0.5571 -0.0799 H 1 <0> 0.3935 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 22 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 25 1 27 19 26 1 28 20 27 1 29 21 28 1 30 22 29 1 @MOLECULE ZINC21983147 50 51 0 0 0 SMALL USER_CHARGES (2S)-5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]-2-methyl-pentanoic acid @ATOM 1 C1 -2.7246 2.9690 -4.7470 C.3 1 <0> -0.1035 2 C2 -2.0251 2.4826 -3.5040 C.ar 1 <0> -0.0956 3 C3 -2.6849 2.4900 -2.2921 C.ar 1 <0> -0.0795 4 C4 -2.0442 2.0420 -1.1417 C.ar 1 <0> 0.1094 5 C5 -0.7402 1.5844 -1.2150 C.ar 1 <0> -0.1228 6 C6 -0.0786 1.5782 -2.4313 C.ar 1 <0> -0.1545 7 C7 -0.7175 2.0264 -3.5764 C.ar 1 <0> 0.1223 8 O1 -0.0637 2.0184 -4.7687 O.3 1 <0> -0.5082 9 C8 1.3420 1.0815 -2.5102 C.3 1 <0> -0.1069 10 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0771 11 C10 -0.7273 1.5785 1.2688 C.3 1 <0> -0.1492 12 C11 -2.2256 1.2913 1.1179 C.3 1 <0> 0.1210 13 O2 -2.7267 2.0742 0.0336 O.3 1 <0> -0.2977 14 C12 -2.4383 -0.1947 0.8221 C.3 1 <0> -0.1785 15 C13 -2.9564 1.6697 2.4077 C.3 1 <0> -0.1043 16 C14 -4.4338 1.2904 2.2869 C.3 1 <0> -0.1206 17 C15 -5.1646 1.6688 3.5767 C.3 1 <0> -0.0931 18 C16 -6.6419 1.2896 3.4558 C.3 1 <0> -0.1337 19 H1 -6.7350 0.2207 3.2134 H 1 <0> 0.0651 20 C17 -7.2963 2.1308 2.3581 C.3 1 <0> -0.1237 21 C18 -7.3360 1.5485 4.7681 C.2 1 <0> 0.4629 22 O3 -6.7130 1.9910 5.7041 O.co2 1 <0> -0.6433 23 O4 -8.6464 1.2876 4.8973 O.co2 1 <0> -0.7756 24 C19 -4.1062 2.9851 -2.2147 C.3 1 <0> -0.1110 25 H2 -3.7460 3.2878 -4.4919 H 1 <0> 0.0690 26 H3 -2.7682 2.1549 -5.4855 H 1 <0> 0.0662 27 H4 -2.1701 3.8193 -5.1708 H 1 <0> 0.0660 28 H5 0.9735 1.6563 -4.8248 H 1 <0> 0.4184 29 H6 1.6978 1.1515 -3.5487 H 1 <0> 0.0570 30 H7 1.3829 0.0335 -2.1785 H 1 <0> 0.0724 31 H8 1.9822 1.6969 -1.8610 H 1 <0> 0.0729 32 H9 0.0019 -0.0141 0.0030 H 1 <0> 0.0787 33 H10 1.0194 1.4662 0.0012 H 1 <0> 0.0783 34 H11 -0.3288 1.0490 2.1467 H 1 <0> 0.0834 35 H12 -0.5609 2.6595 1.3859 H 1 <0> 0.0759 36 H13 -3.5142 -0.3968 0.7145 H 1 <0> 0.0743 37 H14 -2.0334 -0.7950 1.6502 H 1 <0> 0.0708 38 H15 -1.9202 -0.4606 -0.1111 H 1 <0> 0.0589 39 H16 -2.5076 1.1307 3.2551 H 1 <0> 0.0810 40 H17 -2.8685 2.7534 2.5745 H 1 <0> 0.0723 41 H18 -4.8826 1.8294 1.4395 H 1 <0> 0.0686 42 H19 -4.5217 0.2067 2.1201 H 1 <0> 0.0592 43 H20 -4.7158 1.1297 4.4241 H 1 <0> 0.0588 44 H21 -5.0767 2.7525 3.7436 H 1 <0> 0.0574 45 H22 -8.3584 1.8581 2.2713 H 1 <0> 0.0560 46 H23 -6.7897 1.9418 1.4002 H 1 <0> 0.0432 47 H24 -7.2113 3.1973 2.6137 H 1 <0> 0.0439 48 H25 -4.4623 2.9164 -1.1762 H 1 <0> 0.0800 49 H26 -4.7453 2.3678 -2.8631 H 1 <0> 0.0682 50 H27 -4.1483 4.0325 -2.5483 H 1 <0> 0.0678 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 28 1 17 9 29 1 18 9 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 36 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 22 2 48 21 23 1 49 24 48 1 50 24 49 1 51 24 50 1 @MOLECULE ZINC13431059 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3257 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2182 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5250 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6559 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5200 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6174 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5006 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8240 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2979 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1216 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> 0.0333 12 H2 4.2748 0.7441 1.5731 H 1 <0> 0.1000 13 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0527 14 H3 6.5681 1.4542 1.3602 H 1 <0> 0.0886 15 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0928 16 H4 6.1999 0.5817 -0.7673 H 1 <0> 0.1101 17 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3266 18 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1364 19 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7635 20 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2941 21 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1068 22 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1209 23 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0985 24 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.3472 25 O7 7.0112 3.9064 -7.2383 O.2 1 <0> -1.1170 26 O8 8.8851 2.2245 -7.3960 O.3 1 <0> -1.1414 27 O9 6.4775 1.4851 -7.9381 O.3 1 <0> -1.1052 28 P3 5.9990 1.5456 -9.4741 P.3 1 <0> 2.2222 29 O10 5.6557 3.0256 -9.8563 O.2 1 <0> -1.1978 30 O11 7.1482 1.0202 -10.4002 O.3 1 <0> -1.2121 31 O12 4.7273 0.6497 -9.6607 O.3 1 <0> -1.2136 32 O13 6.1730 3.4424 0.8861 O.3 1 <0> -0.5272 33 O14 4.0349 2.6728 2.3271 O.3 1 <0> -0.5486 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1518 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1757 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4097 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4082 38 H9 6.1673 3.5352 -1.5423 H 1 <0> 0.0635 39 H10 7.6415 2.6164 -1.1541 H 1 <0> 0.0615 40 H11 6.1320 3.7953 1.7854 H 1 <0> 0.3705 41 H12 4.5087 2.5170 3.1555 H 1 <0> 0.3787 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 32 40 1 42 33 41 1 @MOLECULE ZINC21983149 50 51 0 0 0 SMALL USER_CHARGES (2R)-5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]-2-methyl-pentanoic acid @ATOM 1 C1 2.3948 5.5789 -0.7474 C.3 1 <0> -0.1035 2 C2 2.3823 4.1211 -0.3658 C.ar 1 <0> -0.0956 3 C3 1.1930 3.4215 -0.3485 C.ar 1 <0> -0.0794 4 C4 1.1758 2.0756 0.0020 C.ar 1 <0> 0.1093 5 C5 2.3578 1.4361 0.3324 C.ar 1 <0> -0.1228 6 C6 3.5504 2.1393 0.3163 C.ar 1 <0> -0.1545 7 C7 3.5661 3.4805 -0.0320 C.ar 1 <0> 0.1223 8 O1 4.7398 4.1669 -0.0468 O.3 1 <0> -0.5082 9 C8 4.8369 1.4432 0.6787 C.3 1 <0> -0.1069 10 C9 2.3821 -0.0227 0.7128 C.3 1 <0> -0.0771 11 C10 0.9714 -0.4804 1.0915 C.3 1 <0> -0.1492 12 C11 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1209 13 O2 -0.0173 1.4240 0.0099 O.3 1 <0> -0.2977 14 C12 0.4752 -0.5056 -1.3638 C.3 1 <0> -0.1782 15 C13 -1.4017 -0.5401 0.2898 C.3 1 <0> -0.1044 16 C14 -2.3424 -0.1444 -0.8501 C.3 1 <0> -0.1203 17 C15 -3.7462 -0.6804 -0.5623 C.3 1 <0> -0.0930 18 C16 -4.6869 -0.2846 -1.7023 C.3 1 <0> -0.1343 19 H1 -4.6695 0.8066 -1.8400 H 1 <0> 0.0664 20 C17 -4.2452 -0.9787 -2.9922 C.3 1 <0> -0.1234 21 C18 -6.0934 -0.7052 -1.3618 C.2 1 <0> 0.4631 22 O3 -6.3202 -1.2640 -0.3149 O.co2 1 <0> -0.6431 23 O4 -7.0943 -0.4588 -2.2217 O.co2 1 <0> -0.7756 24 C19 -0.0927 4.1185 -0.7120 C.3 1 <0> -0.1112 25 H2 1.3701 5.9067 -0.9767 H 1 <0> 0.0690 26 H3 3.0319 5.7207 -1.6328 H 1 <0> 0.0662 27 H4 2.7915 6.1734 0.0888 H 1 <0> 0.0661 28 H5 5.6781 3.6577 0.2182 H 1 <0> 0.4183 29 H6 5.6716 2.1563 0.6098 H 1 <0> 0.0570 30 H7 5.0100 0.6078 -0.0157 H 1 <0> 0.0723 31 H8 4.7681 1.0574 1.7065 H 1 <0> 0.0729 32 H9 2.7422 -0.6179 -0.1393 H 1 <0> 0.0787 33 H10 3.0550 -0.1667 1.5710 H 1 <0> 0.0783 34 H11 0.9488 -1.5778 1.1631 H 1 <0> 0.0834 35 H12 0.6924 -0.0439 2.0619 H 1 <0> 0.0759 36 H13 -0.2221 -0.1622 -2.1421 H 1 <0> 0.0742 37 H14 0.5075 -1.6051 -1.3596 H 1 <0> 0.0707 38 H15 1.4804 -0.1100 -1.5716 H 1 <0> 0.0590 39 H16 -1.3659 -1.6365 0.3718 H 1 <0> 0.0808 40 H17 -1.7705 -0.1137 1.2343 H 1 <0> 0.0724 41 H18 -2.3782 0.9520 -0.9321 H 1 <0> 0.0640 42 H19 -1.9736 -0.5708 -1.7946 H 1 <0> 0.0635 43 H20 -3.7104 -1.7768 -0.4804 H 1 <0> 0.0562 44 H21 -4.1150 -0.2540 0.3822 H 1 <0> 0.0600 45 H22 -4.9215 -0.6942 -3.8118 H 1 <0> 0.0566 46 H23 -4.2780 -2.0692 -2.8515 H 1 <0> 0.0436 47 H24 -3.2185 -0.6718 -3.2407 H 1 <0> 0.0413 48 H25 -0.9283 3.4065 -0.6419 H 1 <0> 0.0800 49 H26 -0.0235 4.5025 -1.7405 H 1 <0> 0.0682 50 H27 -0.2648 4.9552 -0.0190 H 1 <0> 0.0679 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 28 1 17 9 29 1 18 9 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 36 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 22 2 48 21 23 1 49 24 48 1 50 24 49 1 51 24 50 1 @MOLECULE ZINC00895457 18 18 0 0 0 SMALL USER_CHARGES 4-hydroxypyrrolidine-2-carboxylic acid @ATOM 1 C1 1.3327 -0.4343 -0.6429 C.3 1 <0> -0.1188 2 C2 2.0698 0.8855 -0.9664 C.3 1 <0> 0.0877 3 H1 1.9068 1.1739 -2.0049 H 1 <0> 0.0946 4 C3 1.4054 1.8991 -0.0012 C.3 1 <0> -0.0406 5 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0213 6 H2 -0.0550 -0.3818 1.0229 H 1 <0> 0.1425 7 C5 -1.1547 -0.5287 -0.8089 C.2 1 <0> 0.4582 8 O1 -1.7189 0.1949 -1.5950 O.co2 1 <0> -0.6133 9 O2 3.4667 0.7653 -0.6903 O.3 1 <0> -0.5408 10 H3 1.9165 -1.0319 0.0571 H 1 <0> 0.1096 11 H4 1.1453 -0.9969 -1.5574 H 1 <0> 0.1079 12 H5 1.5010 2.9150 -0.3846 H 1 <0> 0.1347 13 H6 1.8381 1.8210 0.9962 H 1 <0> 0.1353 14 H7 3.9749 1.5667 -0.8765 H 1 <0> 0.3904 15 N1 0.0025 1.4598 0.0099 N.4 1 <0> -0.4946 16 H8 -0.4832 1.8154 -0.8219 H 1 <0> 0.4360 17 H9 -0.4670 1.8063 0.8547 H 1 <0> 0.4292 18 O3 -1.5583 -1.8000 -0.6579 O.co2 1 <0> -0.6965 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 12 1 9 4 13 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 8 2 15 7 18 1 16 9 14 1 17 15 16 1 18 15 17 1 @MOLECULE ZINC00901736 18 18 0 0 0 SMALL USER_CHARGES 4-hydroxypyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1142 2 C2 -0.8010 1.6170 1.2341 C.3 1 <0> 0.0900 3 H1 -0.5257 2.6474 1.4588 H 1 <0> 0.0936 4 C3 -2.2648 1.5310 0.7201 C.3 1 <0> -0.0404 5 C4 -0.8199 1.6271 -1.1906 C.3 1 <0> -0.0227 6 H2 -0.3656 2.5470 -1.5586 H 1 <0> 0.1435 7 C5 -0.8599 0.5964 -2.2893 C.2 1 <0> 0.4576 8 O1 -1.8377 -0.0994 -2.4296 O.co2 1 <0> -0.6123 9 O2 -0.6036 0.7765 2.3728 O.3 1 <0> -0.5374 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1042 11 H4 1.0021 1.4837 0.0005 H 1 <0> 0.1142 12 H5 -2.8981 2.2350 1.2599 H 1 <0> 0.1309 13 H6 -2.6478 0.5163 0.8294 H 1 <0> 0.1357 14 H7 -1.0769 1.0685 3.1639 H 1 <0> 0.3901 15 N1 -2.1818 1.8980 -0.7058 N.4 1 <0> -0.4972 16 H8 -2.3948 2.8962 -0.8175 H 1 <0> 0.4234 17 H9 -2.8561 1.3418 -1.2444 H 1 <0> 0.4373 18 O3 0.1908 0.4513 -3.1119 O.co2 1 <0> -0.6964 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 12 1 9 4 13 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 8 2 15 7 18 1 16 9 14 1 17 15 16 1 18 15 17 1 @MOLECULE ZINC04658553 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1611 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0551 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1319 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4852 5 O1 0.1165 -0.7205 2.2534 O.co2 1 <0> -0.6701 6 O2 1.9350 -0.6899 1.1802 O.co2 1 <0> -0.6379 7 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6135 8 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0992 9 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0680 10 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0758 11 H5 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4150 12 H6 -1.3624 -1.5214 0.0069 H 1 <0> 0.4300 13 H7 -1.8484 -0.1871 0.8426 H 1 <0> 0.4328 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE ZINC00001798 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0457 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3935 3 C2 0.7116 -0.4854 -1.2024 C.3 1 <0> -0.0146 4 C3 2.1644 -0.7417 -0.7297 C.3 1 <0> -0.1409 5 C4 1.9349 -1.3008 0.6992 C.3 1 <0> -0.1332 6 C5 0.7144 -0.4972 1.1951 C.3 1 <0> 0.0815 7 H1 1.0466 0.3444 1.8028 H 1 <0> 0.1474 8 C6 -0.1934 -1.3894 2.0019 C.ar 1 <0> -0.1966 9 C7 -0.1954 -1.3208 3.3869 C.ar 1 <0> -0.0416 10 C8 -1.0469 -2.1606 4.0879 C.ar 1 <0> -0.1555 11 C9 -1.8599 -3.0322 3.3880 C.ar 1 <0> 0.1289 12 N2 -1.8312 -3.0705 2.0703 N.ar 1 <0> -0.4672 13 C10 -1.0384 -2.2821 1.3707 C.ar 1 <0> 0.1011 14 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1240 15 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1259 16 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1221 17 H5 0.2615 -1.4100 -1.5639 H 1 <0> 0.1339 18 H6 0.6951 0.2760 -1.9822 H 1 <0> 0.1393 19 H7 2.6567 -1.4795 -1.3633 H 1 <0> 0.1201 20 H8 2.7345 0.1867 -0.6988 H 1 <0> 0.1000 21 H9 1.7066 -2.3661 0.6641 H 1 <0> 0.1018 22 H10 2.8030 -1.1122 1.3308 H 1 <0> 0.1164 23 H11 0.4514 -0.6298 3.9071 H 1 <0> 0.1476 24 H12 -1.0745 -2.1344 5.1672 H 1 <0> 0.1531 25 H13 -2.5262 -3.6898 3.9266 H 1 <0> 0.1723 26 H14 -1.0464 -2.3382 0.2922 H 1 <0> 0.1497 27 H15 -0.9431 -0.3572 0.0007 H 1 <0> 0.4238 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 8 1 19 8 13 ar 20 8 9 ar 21 9 10 ar 22 9 23 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 25 1 27 12 13 ar 28 13 26 1 @MOLECULE ZINC00001795 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.1926 2 C2 1.1803 2.0730 0.0019 C.ar 1 <0> -0.0479 3 C3 2.3734 1.3382 -0.0134 C.ar 1 <0> -0.1831 4 C4 2.3058 -0.0572 -0.0203 C.ar 1 <0> 0.1236 5 N1 1.1411 -0.6705 -0.0129 N.ar 1 <0> -0.5027 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0785 7 C6 3.6785 2.0263 -0.0227 C.2 1 <0> 0.5243 8 O1 3.7254 3.2483 -0.0170 O.co2 1 <0> -0.6845 9 O2 4.7132 1.3746 -0.0360 O.co2 1 <0> -0.6822 10 H1 -0.9560 1.9119 0.0259 H 1 <0> 0.1254 11 H2 1.1948 3.1529 0.0072 H 1 <0> 0.1357 12 H3 3.2166 -0.6374 -0.0321 H 1 <0> 0.1607 13 H4 -0.9311 -0.5477 0.0080 H 1 <0> 0.1448 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 6 13 1 12 7 8 2 13 7 9 1 @MOLECULE ZINC00001785 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0831 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1442 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1172 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1462 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0727 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1030 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1464 8 H1 -2.0958 -0.1317 0.3735 H 1 <0> 0.0912 9 C8 -1.6189 -1.2455 -1.4141 C.3 1 <0> -0.1929 10 C9 -2.9095 -2.0414 -1.3400 C.2 1 <0> 0.3987 11 O1 -3.7686 -1.9445 -2.1921 O.2 1 <0> -0.4248 12 C10 -3.0651 -2.9339 -0.1862 C.ar 1 <0> -0.2925 13 C11 -4.0911 -3.8916 -0.1547 C.ar 1 <0> 0.2216 14 C12 -4.2230 -4.7127 0.9508 C.ar 1 <0> -0.2196 15 C13 -3.3428 -4.5888 2.0189 C.ar 1 <0> 0.1977 16 C14 -2.3223 -3.6471 1.9908 C.ar 1 <0> -0.2019 17 C15 -2.1710 -2.8170 0.8940 C.ar 1 <0> 0.2141 18 O2 -1.1673 -1.9088 0.8673 O.3 1 <0> -0.2979 19 O3 -3.4820 -5.3957 3.1007 O.3 1 <0> -0.4905 20 O4 -4.9470 -4.0105 -1.1999 O.3 1 <0> -0.4758 21 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4990 22 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1320 23 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1346 24 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1333 25 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1328 26 H6 -1.7510 -0.3842 -2.0689 H 1 <0> 0.1157 27 H7 -0.8139 -1.8777 -1.7888 H 1 <0> 0.1159 28 H8 -5.0109 -5.4506 0.9838 H 1 <0> 0.1462 29 H9 -1.6450 -3.5621 2.8277 H 1 <0> 0.1486 30 H10 -2.9853 -6.2232 3.0406 H 1 <0> 0.4029 31 H11 -4.6555 -4.6356 -1.8777 H 1 <0> 0.4006 32 H12 3.8951 2.3001 0.8601 H 1 <0> 0.3946 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 20 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 34 21 32 1 @MOLECULE ZINC04096811 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.5244 5.6593 3.8074 C.3 1 <0> -0.1491 2 C2 4.8653 5.4821 5.1768 C.3 1 <0> -0.0977 3 C3 3.9595 6.6809 5.4657 C.3 1 <0> -0.1500 4 C4 4.0306 4.1999 5.1790 C.3 1 <0> -0.1145 5 C5 3.4730 3.9568 6.5829 C.3 1 <0> -0.1198 6 C6 2.6383 2.6745 6.5851 C.3 1 <0> -0.1671 7 C7 2.0807 2.4314 7.9890 C.3 1 <0> 0.1466 8 C8 3.2258 2.0693 8.9369 C.3 1 <0> -0.1464 9 C9 1.0721 1.2817 7.9451 C.3 1 <0> -0.0953 10 H1 1.5783 0.3426 7.7219 H 1 <0> 0.0749 11 C10 0.3180 1.1776 9.2940 C.3 1 <0> -0.1126 12 C11 -1.1930 1.3165 8.9631 C.3 1 <0> -0.1126 13 C12 -1.2692 0.8840 7.4928 C.3 1 <0> -0.0798 14 H2 -1.1951 -0.2000 7.4053 H 1 <0> 0.0720 15 C13 -0.0046 1.5628 6.9016 C.3 1 <0> -0.0524 16 C14 0.2187 0.9662 5.5246 C.3 1 <0> -0.1100 17 C15 -0.9775 1.3801 4.6535 C.3 1 <0> -0.1199 18 C16 -2.3025 0.9220 5.2567 C.3 1 <0> -0.0659 19 H3 -2.3261 -0.1677 5.2462 H 1 <0> 0.0633 20 C17 -2.4636 1.3955 6.7078 C.3 1 <0> -0.0692 21 H4 -2.5188 2.4835 6.7455 H 1 <0> 0.0838 22 C18 -3.7489 0.7799 7.2721 C.3 1 <0> -0.0848 23 C19 -4.9042 1.1504 6.3888 C.2 1 <0> -0.1534 24 C20 -4.7704 1.4266 5.1249 C.2 1 <0> -0.1062 25 C21 -3.4552 1.4216 4.4030 C.3 1 <0> -0.0132 26 C22 -3.5746 0.5731 3.1339 C.3 1 <0> -0.1034 27 C23 -4.7495 1.0783 2.2937 C.3 1 <0> -0.1153 28 C24 -6.0536 0.9054 3.0744 C.3 1 <0> 0.1086 29 H5 -6.1686 -0.1394 3.3629 H 1 <0> 0.0543 30 C25 -6.0163 1.7807 4.3305 C.3 1 <0> -0.1169 31 O1 -7.1557 1.2970 2.2535 O.3 1 <0> -0.5688 32 C26 -3.1346 2.8584 3.9861 C.3 1 <0> -0.1501 33 C27 -0.2319 3.0712 6.7832 C.3 1 <0> -0.1904 34 O2 1.4325 3.6162 8.4558 O.3 1 <0> -0.5659 35 H6 4.7539 5.7260 3.0393 H 1 <0> 0.0535 36 H7 6.1190 6.5728 3.8058 H 1 <0> 0.0537 37 H8 6.1697 4.8053 3.6015 H 1 <0> 0.0531 38 H9 5.6358 5.4155 5.9449 H 1 <0> 0.0679 39 H10 3.1890 6.7475 4.6976 H 1 <0> 0.0531 40 H11 3.4900 6.5546 6.4413 H 1 <0> 0.0572 41 H12 4.5542 7.5944 5.4641 H 1 <0> 0.0524 42 H13 4.6576 3.3577 4.8862 H 1 <0> 0.0600 43 H14 3.2062 4.3018 4.4732 H 1 <0> 0.0600 44 H15 2.8461 4.7989 6.8757 H 1 <0> 0.0658 45 H16 4.2974 3.8549 7.2886 H 1 <0> 0.0637 46 H17 3.2653 1.8323 6.2923 H 1 <0> 0.0699 47 H18 1.8139 2.7764 5.8793 H 1 <0> 0.0888 48 H19 3.8272 1.2756 8.4937 H 1 <0> 0.0635 49 H20 3.8497 2.9472 9.1050 H 1 <0> 0.0621 50 H21 2.8163 1.7272 9.8873 H 1 <0> 0.0608 51 H22 0.5121 0.2103 9.7574 H 1 <0> 0.0559 52 H23 0.6306 1.9816 9.9603 H 1 <0> 0.0754 53 H24 -1.7882 0.6551 9.5927 H 1 <0> 0.0599 54 H25 -1.5191 2.3505 9.0757 H 1 <0> 0.0670 55 H26 0.2693 -0.1204 5.5942 H 1 <0> 0.0615 56 H27 1.1424 1.3555 5.0964 H 1 <0> 0.0671 57 H28 -0.8660 0.9376 3.6636 H 1 <0> 0.0594 58 H29 -0.9877 2.4657 4.5567 H 1 <0> 0.0743 59 H30 -3.9234 1.1605 8.2785 H 1 <0> 0.0705 60 H31 -3.6489 -0.3050 7.3048 H 1 <0> 0.0714 61 H32 -5.8924 1.1898 6.8227 H 1 <0> 0.1024 62 H33 -3.7444 -0.4683 3.4074 H 1 <0> 0.0636 63 H34 -2.6539 0.6518 2.5559 H 1 <0> 0.0728 64 H35 -4.6026 2.1332 2.0621 H 1 <0> 0.0739 65 H36 -4.8042 0.5076 1.3666 H 1 <0> 0.0696 66 H37 -5.9827 2.8320 4.0445 H 1 <0> 0.0793 67 H38 -6.9035 1.5930 4.9352 H 1 <0> 0.0685 68 H39 -8.0170 1.2133 2.6852 H 1 <0> 0.3780 69 H40 -3.9356 3.2403 3.3531 H 1 <0> 0.0564 70 H41 -3.0446 3.4831 4.8747 H 1 <0> 0.0550 71 H42 -2.1953 2.8753 3.4334 H 1 <0> 0.0644 72 H43 -1.1476 3.2577 6.2223 H 1 <0> 0.0644 73 H44 -0.3213 3.5044 7.7794 H 1 <0> 0.0876 74 H45 0.6115 3.5260 6.2636 H 1 <0> 0.0646 75 H46 1.0404 4.1529 7.7534 H 1 <0> 0.3785 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 4 1 7 2 38 1 8 3 39 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 6 1 15 5 44 1 16 5 45 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 9 1 22 7 34 1 23 8 48 1 24 8 49 1 25 8 50 1 26 9 10 1 27 9 15 1 28 9 11 1 29 11 12 1 30 11 51 1 31 11 52 1 32 12 13 1 33 12 53 1 34 12 54 1 35 13 14 1 36 13 20 1 37 13 15 1 38 15 16 1 39 15 33 1 40 16 17 1 41 16 55 1 42 16 56 1 43 17 18 1 44 17 57 1 45 17 58 1 46 18 19 1 47 18 25 1 48 18 20 1 49 20 21 1 50 20 22 1 51 22 23 1 52 22 59 1 53 22 60 1 54 23 24 2 55 23 61 1 56 24 30 1 57 24 25 1 58 25 26 1 59 25 32 1 60 26 27 1 61 26 62 1 62 26 63 1 63 27 28 1 64 27 64 1 65 27 65 1 66 28 29 1 67 28 30 1 68 28 31 1 69 30 66 1 70 30 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 32 71 1 75 33 72 1 76 33 73 1 77 33 74 1 78 34 75 1 @MOLECULE ZINC33949373 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1332 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0482 3 C3 -1.4160 -0.5365 0.0681 C.3 1 <0> -0.1030 4 C4 -2.0823 0.0896 1.3045 C.3 1 <0> -0.1204 5 C5 -1.3004 -0.2219 2.5765 C.3 1 <0> -0.0680 6 H1 -1.3264 -1.2981 2.7471 H 1 <0> 0.0672 7 C6 0.1637 0.2221 2.4651 C.3 1 <0> -0.0739 8 H2 0.2181 1.3023 2.3293 H 1 <0> 0.0881 9 C7 0.7518 -0.5262 1.2576 C.3 1 <0> -0.0813 10 H3 0.6153 -1.6025 1.3629 H 1 <0> 0.0778 11 C8 2.2063 -0.1881 0.9132 C.3 1 <0> -0.1477 12 C9 2.3055 -0.5702 -0.5890 C.3 1 <0> 0.0719 13 H4 2.7004 -1.5808 -0.6927 H 1 <0> 0.0584 14 C10 0.8644 -0.5020 -1.1532 C.3 1 <0> 0.1481 15 C11 0.4032 -1.8912 -1.5985 C.3 1 <0> -0.1775 16 O1 0.8039 0.4152 -2.2473 O.3 1 <0> -0.5379 17 O2 3.1470 0.3578 -1.2765 O.3 1 <0> -0.5543 18 C12 0.8923 -0.1835 3.7495 C.3 1 <0> -0.1131 19 C13 0.2499 0.5451 4.9283 C.3 1 <0> -0.1179 20 C14 -1.2251 0.1524 5.0582 C.3 1 <0> -0.0607 21 H5 -1.3029 -0.9109 5.2850 H 1 <0> 0.0773 22 C15 -1.9554 0.4791 3.7706 C.3 1 <0> -0.0430 23 C16 -3.4002 -0.0406 3.8655 C.3 1 <0> -0.0337 24 C17 -3.9985 0.3904 5.1773 C.2 1 <0> -0.2344 25 C18 -5.3430 0.4088 5.5430 C.2 1 <0> 0.0561 26 N1 -5.4240 0.8515 6.7738 N.2 1 <0> -0.2964 27 N2 -4.1258 1.1287 7.2276 N.pl3 1 <0> -0.4726 28 H6 -3.8874 1.4690 8.1041 H 1 <0> 0.4365 29 C19 -3.2717 0.8390 6.2318 C.2 1 <0> 0.0930 30 C20 -1.8167 0.9734 6.2165 C.3 1 <0> -0.0643 31 C21 -1.9464 1.9929 3.5486 C.3 1 <0> -0.1461 32 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0562 33 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0586 34 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0607 35 H10 -1.9615 -0.2513 -0.8315 H 1 <0> 0.0660 36 H11 -1.4005 -1.6221 0.1649 H 1 <0> 0.0639 37 H12 -2.1332 1.1705 1.1731 H 1 <0> 0.0714 38 H13 -3.0938 -0.3045 1.4024 H 1 <0> 0.0653 39 H14 2.3988 0.8754 1.0543 H 1 <0> 0.0815 40 H15 2.8933 -0.7880 1.5100 H 1 <0> 0.0674 41 H16 -0.6356 -1.8418 -1.9250 H 1 <0> 0.0718 42 H17 1.0275 -2.2342 -2.4236 H 1 <0> 0.0579 43 H18 0.4891 -2.5874 -0.7642 H 1 <0> 0.0668 44 H19 1.3336 0.1507 -3.0120 H 1 <0> 0.3750 45 H20 4.0574 0.3788 -0.9514 H 1 <0> 0.3771 46 H21 0.8059 -1.2603 3.8943 H 1 <0> 0.0621 47 H22 1.9436 0.0947 3.6768 H 1 <0> 0.0632 48 H23 0.7758 0.2804 5.8456 H 1 <0> 0.0615 49 H24 0.3241 1.6211 4.7709 H 1 <0> 0.0660 50 H25 -3.9890 0.3694 3.0449 H 1 <0> 0.0732 51 H26 -3.4001 -1.1289 3.8056 H 1 <0> 0.0682 52 H27 -6.1736 0.1102 4.9205 H 1 <0> 0.1813 53 H28 -1.4153 0.6105 7.1627 H 1 <0> 0.0776 54 H29 -1.5571 2.0242 6.0883 H 1 <0> 0.0880 55 H30 -2.5016 2.2304 2.6412 H 1 <0> 0.0586 56 H31 -2.4132 2.4878 4.4003 H 1 <0> 0.0549 57 H32 -0.9178 2.3390 3.4462 H 1 <0> 0.0592 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 9 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 22 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 18 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 39 1 24 11 40 1 25 12 13 1 26 12 14 1 27 12 17 1 28 14 15 1 29 14 16 1 30 15 41 1 31 15 42 1 32 15 43 1 33 16 44 1 34 17 45 1 35 18 19 1 36 18 46 1 37 18 47 1 38 19 20 1 39 19 48 1 40 19 49 1 41 20 21 1 42 20 30 1 43 20 22 1 44 22 23 1 45 22 31 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 29 2 50 24 25 1 51 25 26 2 52 25 52 1 53 26 27 1 54 27 28 1 55 27 29 1 56 29 30 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 @MOLECULE ZINC31259150 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0545 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0828 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1251 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0316 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1401 6 C4 -1.4201 -2.0355 0.0022 C.2 1 <0> 0.2913 7 O1 -1.7942 -2.5654 1.0211 O.2 1 <0> -0.3635 8 C5 -0.9506 -2.8659 -1.1388 C.2 1 <0> 0.2662 9 O2 -0.5764 -2.3358 -2.1579 O.2 1 <0> -0.4139 10 C6 -0.9417 -4.3557 -1.0248 C.2 1 <0> 0.4738 11 O3 -0.5564 -5.0372 -1.9611 O.co2 1 <0> -0.6464 12 O4 -1.3197 -4.8912 0.0048 O.co2 1 <0> -0.6361 13 O5 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5417 14 O6 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5418 15 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5638 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0592 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0567 18 H5 -1.9133 -0.1959 1.8244 H 1 <0> 0.3785 19 H6 0.1188 -0.2046 2.0138 H 1 <0> 0.3698 20 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3777 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 10 12 1 17 13 18 1 18 14 19 1 19 15 20 1 @MOLECULE ZINC04175374 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5206 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0397 3 C3 -1.4466 -0.5192 0.0559 C.3 1 <0> -0.1092 4 C4 -2.1681 0.0258 1.2884 C.3 1 <0> -0.1703 5 C5 -1.3553 -0.2834 2.5243 C.2 1 <0> 0.3622 6 O1 -1.8744 -0.7779 3.4979 O.2 1 <0> -0.4599 7 C6 0.1219 0.0373 2.5178 C.3 1 <0> -0.1651 8 C7 0.7408 -0.5241 1.2389 C.3 1 <0> -0.0692 9 H1 0.6596 -1.6188 1.2564 H 1 <0> 0.0717 10 C8 2.2189 -0.1456 1.1672 C.3 1 <0> -0.1139 11 C9 2.8456 -0.8496 -0.0378 C.3 1 <0> -0.1157 12 C10 2.1623 -0.3874 -1.3243 C.3 1 <0> -0.0705 13 H2 2.5304 -1.0532 -2.1358 H 1 <0> 0.0617 14 C11 0.6609 -0.5608 -1.2531 C.3 1 <0> -0.0610 15 H3 0.4911 -1.6708 -1.2064 H 1 <0> 0.0586 16 C12 -0.0167 -0.1022 -2.5342 C.3 1 <0> -0.1111 17 C13 0.4319 1.2617 -3.0188 C.3 1 <0> -0.1041 18 C14 1.9215 1.4871 -2.9858 C.3 1 <0> -0.1079 19 C15 2.5991 1.0285 -1.6847 C.3 1 <0> -0.0661 20 H4 2.4620 1.7384 -0.8679 H 1 <0> 0.1002 21 C16 4.0938 0.9402 -2.1184 C.3 1 <0> -0.1244 22 C17 4.0397 0.4687 -3.5860 C.3 1 <0> -0.1859 23 C18 2.6395 0.7518 -4.0938 C.2 1 <0> 0.3790 24 O2 2.1833 0.4516 -5.1704 O.2 1 <0> -0.4392 25 C19 2.1824 2.9885 -3.1641 C.3 1 <0> -0.1396 26 H5 1.0040 1.8979 0.0027 H 1 <0> 0.0648 27 H6 -0.5458 1.8816 -0.8727 H 1 <0> 0.0649 28 H7 -0.5288 1.8721 0.9072 H 1 <0> 0.0550 29 H8 -1.9765 -0.1947 -0.8401 H 1 <0> 0.0782 30 H9 -1.4349 -1.6091 0.0928 H 1 <0> 0.0661 31 H10 -2.3380 1.0956 1.2027 H 1 <0> 0.1023 32 H11 -3.1437 -0.4703 1.3755 H 1 <0> 0.0848 33 H12 0.2766 1.1095 2.5927 H 1 <0> 0.1023 34 H13 0.5915 -0.4418 3.3849 H 1 <0> 0.0858 35 H14 2.3423 0.9278 1.0772 H 1 <0> 0.0712 36 H15 2.7210 -0.4862 2.0772 H 1 <0> 0.0624 37 H16 3.9109 -0.6235 -0.0747 H 1 <0> 0.0702 38 H17 2.7167 -1.9295 0.0736 H 1 <0> 0.0624 39 H18 0.1844 -0.8441 -3.3250 H 1 <0> 0.0563 40 H19 -1.1056 -0.0939 -2.3924 H 1 <0> 0.0703 41 H20 0.1111 1.3641 -4.0733 H 1 <0> 0.0614 42 H21 -0.0768 2.0582 -2.4801 H 1 <0> 0.0756 43 H22 4.5780 1.9140 -2.0410 H 1 <0> 0.0743 44 H23 4.6299 0.2116 -1.5071 H 1 <0> 0.0796 45 H24 4.7706 1.0185 -4.1811 H 1 <0> 0.0975 46 H25 4.2490 -0.6003 -3.6426 H 1 <0> 0.0960 47 H26 1.7125 3.5383 -2.3486 H 1 <0> 0.0702 48 H27 3.2564 3.1741 -3.1559 H 1 <0> 0.0627 49 H28 1.7636 3.3197 -4.1143 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC00895030 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1530 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1530 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4872 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.7091 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7267 6 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4872 7 O3 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.7091 8 O4 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7267 9 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0508 10 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0508 11 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0508 12 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0508 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 8 1 @MOLECULE ZINC00895071 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0188 1.5357 0.0105 C.3 1 <0> -0.1435 2 C2 1.4678 1.9597 -0.0014 C.3 1 <0> -0.1243 3 C3 2.1905 0.7049 0.5496 C.3 1 <0> -0.0454 4 H1 2.1355 0.6761 1.6379 H 1 <0> 0.1339 5 N1 1.4211 -0.4185 -0.0440 N.4 1 <0> -0.4981 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0062 7 C5 3.6254 0.6728 0.0903 C.2 1 <0> 0.4915 8 O1 4.4930 1.2024 0.7635 O.co2 1 <0> -0.6369 9 O2 3.9187 0.1172 -0.9546 O.co2 1 <0> -0.6699 10 H2 -0.5096 1.9024 0.9120 H 1 <0> 0.0968 11 H3 -0.5267 1.9121 -0.8775 H 1 <0> 0.0976 12 H4 1.7979 2.1803 -1.0166 H 1 <0> 0.0933 13 H5 1.6298 2.8165 0.6527 H 1 <0> 0.1085 14 H6 1.7084 -0.5705 -0.9992 H 1 <0> 0.4330 15 H7 -0.4673 -0.3868 0.9083 H 1 <0> 0.1230 16 H8 -0.5226 -0.3777 -0.8773 H 1 <0> 0.1241 17 H9 1.5562 -1.2580 0.4991 H 1 <0> 0.4227 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 1 12 5 14 1 13 5 17 1 14 6 15 1 15 6 16 1 16 7 8 2 17 7 9 1 @MOLECULE ZINC00895048 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0471 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1050 3 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0471 4 O1 -1.3977 -1.9588 0.2477 O.3 1 <0> -0.5618 5 O2 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5438 6 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.5618 7 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0517 8 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0576 9 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.1122 10 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0576 11 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0517 12 H6 -2.2710 -2.3642 0.3375 H 1 <0> 0.3829 13 H7 0.0804 -0.1829 -2.0137 H 1 <0> 0.3717 14 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3829 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 5 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 6 14 1 @MOLECULE ZINC04175377 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1523 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0477 3 C3 -1.4333 -0.5334 0.0121 C.3 1 <0> -0.1080 4 C4 -2.1497 -0.0396 1.2707 C.3 1 <0> -0.1535 5 C5 -1.4106 -0.5468 2.5106 C.3 1 <0> 0.1052 6 H1 -1.3961 -1.6367 2.5045 H 1 <0> 0.0516 7 C6 0.0249 -0.0176 2.5006 C.3 1 <0> -0.1096 8 C7 0.7421 -0.5107 1.2416 C.3 1 <0> -0.0707 9 H2 0.7582 -1.6005 1.2353 H 1 <0> 0.0697 10 C8 2.1766 0.0219 1.2302 C.3 1 <0> -0.1154 11 C9 2.8936 -0.4710 -0.0280 C.3 1 <0> -0.1129 12 C10 2.1523 0.0310 -1.2692 C.3 1 <0> -0.0715 13 H3 2.1222 1.1202 -1.2397 H 1 <0> 0.0721 14 C11 0.7188 -0.4974 -1.2568 C.3 1 <0> -0.0672 15 H4 0.7296 -1.5872 -1.2692 H 1 <0> 0.0713 16 C12 -0.0072 0.0390 -2.4951 C.3 1 <0> -0.1161 17 C13 0.6782 -0.5185 -3.7397 C.3 1 <0> -0.1101 18 C14 2.1299 -0.0405 -3.8196 C.3 1 <0> -0.0426 19 C15 2.8737 -0.3977 -2.5237 C.3 1 <0> -0.0714 20 H5 3.8551 0.0759 -2.5521 H 1 <0> 0.0691 21 C16 3.0656 -1.9235 -2.6040 C.3 1 <0> -0.1156 22 C17 3.3819 -2.1687 -4.0973 C.3 1 <0> -0.1591 23 C18 2.8349 -0.9316 -4.8768 C.3 1 <0> 0.1003 24 H6 2.1116 -1.2822 -5.6130 H 1 <0> 0.0524 25 O1 3.8763 -0.1964 -5.5224 O.3 1 <0> -0.5577 26 C19 2.2151 1.4440 -4.1801 C.3 1 <0> -0.1234 27 O2 -2.0801 -0.0859 3.6860 O.3 1 <0> -0.5699 28 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0610 29 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0563 30 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0590 31 H10 -1.9600 -0.1722 -0.8712 H 1 <0> 0.0693 32 H11 -1.4187 -1.6233 0.0062 H 1 <0> 0.0614 33 H12 -2.1639 1.0503 1.2767 H 1 <0> 0.0741 34 H13 -3.1725 -0.4163 1.2780 H 1 <0> 0.0615 35 H14 0.0102 1.0723 2.5074 H 1 <0> 0.0730 36 H15 0.5515 -0.3792 3.3837 H 1 <0> 0.0669 37 H16 2.1596 1.1117 1.2353 H 1 <0> 0.0664 38 H17 2.7045 -0.3374 2.1136 H 1 <0> 0.0618 39 H18 3.9151 -0.0907 -0.0364 H 1 <0> 0.0611 40 H19 2.9120 -1.5609 -0.0320 H 1 <0> 0.0624 41 H20 -1.0488 -0.2815 -2.4763 H 1 <0> 0.0654 42 H21 0.0435 1.1278 -2.5062 H 1 <0> 0.0687 43 H22 0.6607 -1.6077 -3.7014 H 1 <0> 0.0626 44 H23 0.1405 -0.1827 -4.6263 H 1 <0> 0.0600 45 H24 3.9002 -2.2389 -1.9780 H 1 <0> 0.0664 46 H25 2.1508 -2.4411 -2.3154 H 1 <0> 0.0688 47 H26 4.4603 -2.2217 -4.2467 H 1 <0> 0.0678 48 H27 2.9123 -3.0938 -4.4315 H 1 <0> 0.0687 49 H28 4.3548 -0.7003 -6.1949 H 1 <0> 0.3745 50 H29 1.7113 2.0334 -3.4141 H 1 <0> 0.0526 51 H30 3.2613 1.7439 -4.2398 H 1 <0> 0.0627 52 H31 1.7334 1.6122 -5.1434 H 1 <0> 0.0533 53 H32 -2.9971 -0.3839 3.7587 H 1 <0> 0.3772 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC00001735 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0087 1.3713 -0.2068 C.ar 1 <0> -0.3816 2 C2 1.2061 2.0513 -0.2059 C.ar 1 <0> 0.4963 3 N1 2.3305 1.3682 -0.0067 N.ar 1 <0> -0.2893 4 O1 3.5717 2.0497 -0.0034 O.3 1 <0> -0.6086 5 C3 2.3027 0.0586 0.1888 C.ar 1 <0> 0.6470 6 N2 1.1657 -0.6209 0.1941 N.ar 1 <0> -0.6072 7 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.5034 8 N3 -1.1848 -0.7234 0.0099 N.pl3 1 <0> -0.5855 9 C5 -1.1697 -2.1926 0.0080 C.3 1 <0> 0.1175 10 C6 -2.0165 -2.6959 1.1812 C.3 1 <0> -0.1370 11 C7 -3.4156 -2.0815 1.0959 C.3 1 <0> -0.1225 12 C8 -3.3123 -0.5577 1.1934 C.3 1 <0> -0.1379 13 C9 -2.4801 -0.0302 0.0265 C.3 1 <0> 0.1184 14 N4 3.4948 -0.6188 0.3929 N.pl3 1 <0> -0.8008 15 N5 1.2440 3.4240 -0.4106 N.pl3 1 <0> -0.8196 16 H1 -0.9379 1.8996 -0.3614 H 1 <0> 0.1581 17 H2 -1.5877 -2.5610 -0.9288 H 1 <0> 0.0683 18 H3 -0.1451 -2.5476 0.1181 H 1 <0> 0.0998 19 H4 -2.0928 -3.7822 1.1352 H 1 <0> 0.0772 20 H5 -1.5473 -2.4031 2.1205 H 1 <0> 0.0679 21 H6 -3.8746 -2.3543 0.1456 H 1 <0> 0.0658 22 H7 -4.0278 -2.4572 1.9157 H 1 <0> 0.0674 23 H8 -4.3108 -0.1223 1.1561 H 1 <0> 0.0800 24 H9 -2.8309 -0.2851 2.1326 H 1 <0> 0.0686 25 H10 -2.3198 1.0410 0.1488 H 1 <0> 0.0889 26 H11 -3.0073 -0.2184 -0.9088 H 1 <0> 0.0748 27 H12 4.3347 -0.1337 0.3913 H 1 <0> 0.4287 28 H13 3.4890 -1.5780 0.5374 H 1 <0> 0.4214 29 H14 0.4204 3.9157 -0.5555 H 1 <0> 0.4184 30 H15 2.0939 3.8914 -0.4088 H 1 <0> 0.4221 @BOND 1 1 7 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 1 7 3 5 ar 8 5 6 ar 9 5 14 1 10 6 7 ar 11 7 8 1 12 8 13 1 13 8 9 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 1 21 11 21 1 22 11 22 1 23 12 13 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 @MOLECULE ZINC00895032 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1932 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0202 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1276 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4911 5 O1 -1.9459 -1.0721 -0.8102 O.co2 1 <0> -0.6910 6 O2 -2.0029 -0.4029 1.1919 O.co2 1 <0> -0.6511 7 N1 0.5820 -0.4790 -1.2614 N.4 1 <0> -0.6040 8 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4876 9 O3 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.7084 10 O4 1.6016 3.2490 0.0042 O.co2 1 <0> -0.6756 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0745 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1033 13 H4 0.0244 -0.1459 -2.0336 H 1 <0> 0.4174 14 H5 1.5242 -0.1293 -1.3514 H 1 <0> 0.4261 15 H6 0.5957 -1.4879 -1.2669 H 1 <0> 0.4158 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC04175379 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5207 0.0104 C.3 1 <0> -0.1521 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0365 3 C3 -1.4336 -0.5166 0.1980 C.3 1 <0> -0.1095 4 C4 -2.0024 -0.0257 1.5264 C.3 1 <0> -0.1495 5 C5 -1.1306 -0.4860 2.6927 C.3 1 <0> 0.1065 6 H1 -1.1457 -1.5754 2.7503 H 1 <0> 0.0511 7 C6 0.3097 -0.0080 2.5002 C.3 1 <0> -0.1062 8 C7 0.8462 -0.5240 1.1706 C.3 1 <0> -0.0708 9 H2 0.7860 -1.6209 1.1715 H 1 <0> 0.0654 10 C8 2.3064 -0.1223 0.9803 C.3 1 <0> -0.1127 11 C9 2.8407 -0.8054 -0.2813 C.3 1 <0> -0.1155 12 C10 2.0395 -0.3619 -1.5046 C.3 1 <0> -0.0663 13 H3 2.3462 -1.0293 -2.3419 H 1 <0> 0.0606 14 C11 0.5521 -0.5623 -1.3017 C.3 1 <0> -0.0600 15 H4 0.4077 -1.6740 -1.2281 H 1 <0> 0.0537 16 C12 -0.2384 -0.1300 -2.5245 C.3 1 <0> -0.1076 17 C13 0.1274 1.2457 -3.0391 C.3 1 <0> -0.1046 18 C14 1.6061 1.5261 -3.1248 C.3 1 <0> -0.0403 19 C15 2.4183 1.0566 -1.9114 C.3 1 <0> -0.0689 20 H5 2.3562 1.7618 -1.0761 H 1 <0> 0.0898 21 C16 3.8684 0.9958 -2.4750 C.3 1 <0> -0.1243 22 C17 3.7071 0.5536 -3.9431 C.3 1 <0> -0.1562 23 C18 2.2526 0.8567 -4.3454 C.3 1 <0> 0.1096 24 H6 1.7260 -0.0659 -4.5912 H 1 <0> 0.0558 25 O1 2.2257 1.7491 -5.4620 O.3 1 <0> -0.5611 26 C19 1.7897 3.0459 -3.2669 C.3 1 <0> -0.1324 27 O2 -1.6476 0.0544 3.9127 O.3 1 <0> -0.5706 28 H7 0.9863 1.8988 -0.1774 H 1 <0> 0.0633 29 H8 -0.6929 1.8792 -0.7674 H 1 <0> 0.0583 30 H9 -0.3640 1.8741 0.9820 H 1 <0> 0.0562 31 H10 -2.0577 -0.1540 -0.6196 H 1 <0> 0.0677 32 H11 -1.4223 -1.6073 0.1861 H 1 <0> 0.0600 33 H12 -2.0952 1.0566 1.5338 H 1 <0> 0.0740 34 H13 -3.0082 -0.4485 1.6543 H 1 <0> 0.0572 35 H14 0.3543 1.0748 2.5522 H 1 <0> 0.0746 36 H15 0.9234 -0.4154 3.3130 H 1 <0> 0.0638 37 H16 2.4093 0.9534 0.8951 H 1 <0> 0.0681 38 H17 2.8870 -0.4665 1.8424 H 1 <0> 0.0587 39 H18 3.8928 -0.5505 -0.4085 H 1 <0> 0.0665 40 H19 2.7536 -1.8885 -0.1633 H 1 <0> 0.0593 41 H20 -0.0718 -0.8679 -3.3285 H 1 <0> 0.0528 42 H21 -1.3130 -0.1616 -2.2972 H 1 <0> 0.0653 43 H22 -0.2791 1.3368 -4.0666 H 1 <0> 0.0541 44 H23 -0.3673 2.0269 -2.4631 H 1 <0> 0.0695 45 H24 4.3452 1.9759 -2.4166 H 1 <0> 0.0649 46 H25 4.4646 0.2641 -1.9242 H 1 <0> 0.0687 47 H26 4.3952 1.1149 -4.5795 H 1 <0> 0.0704 48 H27 3.9093 -0.5147 -4.0392 H 1 <0> 0.0648 49 H28 2.6202 1.3848 -6.2663 H 1 <0> 0.3739 50 H29 1.3710 3.5457 -2.3934 H 1 <0> 0.0474 51 H30 2.8519 3.2779 -3.3438 H 1 <0> 0.0535 52 H31 1.2764 3.3915 -4.1642 H 1 <0> 0.0623 53 H32 -2.5550 -0.2157 4.1091 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC00895034 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0663 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0439 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1389 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4878 5 O1 -2.0764 -0.7331 -0.8600 O.co2 1 <0> -0.6633 6 O2 -1.8723 -0.7419 1.2418 O.co2 1 <0> -0.6310 7 N1 0.5820 -0.4790 -1.2614 N.4 1 <0> -0.6111 8 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.5871 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0699 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0905 11 H4 1.5242 -0.1293 -1.3514 H 1 <0> 0.4226 12 H5 0.5957 -1.4879 -1.2669 H 1 <0> 0.4303 13 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3985 14 H7 0.0244 -0.1459 -2.0336 H 1 <0> 0.4315 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 14 1 13 8 13 1 @MOLECULE ZINC00895045 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.2956 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1744 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.6397 4 H1 3.1743 1.8750 -0.0182 H 1 <0> 0.4382 5 C3 2.3379 0.0462 -0.0196 C.2 1 <0> 0.6971 6 O1 3.3978 -0.5494 -0.0325 O.2 1 <0> -0.5392 7 N2 1.1858 -0.6496 -0.0119 N.am 1 <0> -0.6594 8 H2 1.2071 -1.6194 -0.0163 H 1 <0> 0.4321 9 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5474 10 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5123 11 H3 -0.9555 1.9460 0.0261 H 1 <0> 0.1731 12 H4 1.1584 3.1644 0.0076 H 1 <0> 0.1839 @BOND 1 1 9 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 5 am 8 5 6 2 9 5 7 am 10 7 8 1 11 7 9 am 12 9 10 2 @MOLECULE ZINC04658556 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1595 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0561 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1325 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4872 5 O1 -2.1181 -0.3926 -0.9721 O.co2 1 <0> -0.6365 6 O2 -1.8492 -1.0808 1.0062 O.co2 1 <0> -0.6748 7 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6121 8 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0671 9 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1023 10 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0727 11 H5 0.2403 -0.1653 2.0223 H 1 <0> 0.4312 12 H6 0.7262 -1.4996 1.1866 H 1 <0> 0.4315 13 H7 1.6592 -0.1415 1.1850 H 1 <0> 0.4144 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE ZINC00895513 10 9 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-oxo-propanoic acid @ATOM 1 C1 0.6668 3.6126 1.3029 C.2 1 <0> 0.3379 2 O1 1.3542 4.2770 2.0406 O.2 1 <0> -0.4759 3 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0025 4 H1 0.7002 3.4525 -0.7584 H 1 <0> 0.1213 5 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4469 6 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6152 7 O3 2.5934 3.5189 -0.1212 O.3 1 <0> -0.5457 8 H2 -0.3552 3.3898 1.5718 H 1 <0> 0.1024 9 H3 3.1715 3.2073 0.5886 H 1 <0> 0.3780 10 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7521 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 3 4 1 5 3 5 1 6 3 7 1 7 5 6 2 8 5 10 1 9 7 9 1 @MOLECULE ZINC08215654 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1195 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1083 3 C3 1.1453 -0.6436 -0.0123 C.2 1 <0> -0.2128 4 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0964 5 C5 -1.7814 -0.9359 1.4511 C.3 1 <0> 0.1401 6 O1 -3.0091 -1.6672 1.4589 O.3 1 <0> -0.7700 7 P1 -3.8098 -2.0221 2.8099 P.3 1 <0> 2.2809 8 O2 -2.8707 -2.7671 3.7845 O.2 1 <0> -1.1180 9 O3 -4.3081 -0.7176 3.4709 O.3 1 <0> -1.1304 10 O4 -5.0698 -2.9599 2.4563 O.3 1 <0> -1.0908 11 P2 -6.0549 -3.8859 3.3304 P.3 1 <0> 2.2110 12 O5 -5.2278 -4.6368 4.4289 O.2 1 <0> -1.1924 13 O6 -7.1418 -2.9902 4.0164 O.3 1 <0> -1.2038 14 O7 -6.7536 -4.9320 2.3966 O.3 1 <0> -1.2040 15 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0541 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0631 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0727 18 H4 1.1599 -1.7234 -0.0183 H 1 <0> 0.0980 19 H5 2.0732 -0.0909 -0.0182 H 1 <0> 0.0900 20 H6 -2.0411 -0.2348 -0.5692 H 1 <0> 0.0728 21 H7 -1.1324 -1.7590 -0.4309 H 1 <0> 0.0739 22 H8 -1.0329 -1.4764 2.0306 H 1 <0> 0.0471 23 H9 -1.9417 0.0478 1.8923 H 1 <0> 0.0426 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 3 18 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 7 1 16 7 8 2 17 7 9 1 18 7 10 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 @MOLECULE ZINC00895132 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1013 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1848 4 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4869 5 O1 -0.3489 -2.6357 -0.0088 O.co2 1 <0> -0.7004 6 O2 -2.4603 -2.6644 0.0112 O.co2 1 <0> -0.7098 7 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0440 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0458 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0458 10 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0573 11 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0573 12 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0546 13 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @MOLECULE ZINC00402968 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxypentanedioic acid @ATOM 1 C1 0.6581 3.6205 1.3226 C.3 1 <0> -0.1089 2 C2 0.6021 5.1489 1.2799 C.3 1 <0> -0.1497 3 C3 0.0339 5.6672 2.5759 C.2 1 <0> 0.4605 4 O1 -0.2927 4.8935 3.4446 O.co2 1 <0> -0.6414 5 C4 1.2350 3.0943 0.0069 C.3 1 <0> 0.0614 6 H1 0.6521 3.4847 -0.8273 H 1 <0> 0.0923 7 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4429 8 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6455 9 O3 2.5934 3.5189 -0.1212 O.3 1 <0> -0.5646 10 H2 -0.3474 3.2239 1.4629 H 1 <0> 0.0734 11 H3 1.2925 3.3031 2.1502 H 1 <0> 0.0538 12 H4 1.6077 5.5455 1.1397 H 1 <0> 0.0642 13 H5 -0.0323 5.4662 0.4523 H 1 <0> 0.0581 14 H6 3.1715 3.2073 0.5886 H 1 <0> 0.3669 15 O4 -0.1093 6.9883 2.7652 O.co2 1 <0> -0.7929 16 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7707 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 15 1 10 5 6 1 11 5 7 1 12 5 9 1 13 7 8 2 14 7 16 1 15 9 14 1 @MOLECULE ZINC00895145 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3798 0.0096 C.ar 1 <0> -0.0864 2 C2 1.1680 2.0953 0.0022 C.ar 1 <0> -0.1354 3 C3 2.3774 1.4332 -0.0134 C.ar 1 <0> -0.0694 4 C4 2.4048 0.0349 -0.0211 C.ar 1 <0> -0.1953 5 C5 1.2034 -0.6808 -0.0130 C.ar 1 <0> -0.0616 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1346 7 C7 3.6913 -0.6795 -0.0381 C.2 1 <0> 0.3812 8 O1 3.7114 -1.8919 -0.0448 O.2 1 <0> -0.4590 9 H1 -0.9607 1.9041 0.0260 H 1 <0> 0.1280 10 H2 1.1452 3.1750 0.0081 H 1 <0> 0.1300 11 H3 3.3011 1.9929 -0.0199 H 1 <0> 0.1333 12 H4 1.2164 -1.7607 -0.0192 H 1 <0> 0.1327 13 H5 -0.9266 -0.5553 0.0082 H 1 <0> 0.1293 14 H6 4.6175 -0.1240 -0.0447 H 1 <0> 0.1072 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 12 1 12 6 13 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC04658557 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0076 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4936 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6782 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.7001 5 O3 1.3223 1.9974 0.0002 O.3 1 <0> -0.5518 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0398 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0398 8 H3 1.3855 2.9623 0.0047 H 1 <0> 0.3493 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 7 5 8 1 @MOLECULE ZINC00895164 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0858 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1249 3 H1 1.4019 3.1452 0.0056 H 1 <0> 0.0543 4 C3 2.1567 1.5485 1.2391 C.3 1 <0> 0.0417 5 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.0830 6 H2 2.6876 -0.3328 0.3339 H 1 <0> 0.0760 7 C5 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1193 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0725 9 C7 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4778 10 O1 -1.8097 -1.2271 -0.9017 O.co2 1 <0> -0.6836 11 O2 -2.1576 -0.2463 0.9358 O.co2 1 <0> -0.6930 12 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5311 13 O4 2.8686 -0.4547 2.3884 O.3 1 <0> -0.5673 14 O5 3.4973 2.0431 1.2290 O.3 1 <0> -0.5684 15 O6 2.0856 1.5945 -1.1761 O.3 1 <0> -0.5291 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0925 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0785 18 H5 1.6465 1.9000 2.1359 H 1 <0> 0.0675 19 H6 0.7568 -1.6008 1.2355 H 1 <0> 0.0670 20 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0784 21 H8 0.7216 -1.4279 -1.2455 H 1 <0> 0.3616 22 H9 3.7868 -0.1572 2.4473 H 1 <0> 0.3651 23 H10 4.0265 1.7608 1.9875 H 1 <0> 0.3733 24 H11 3.0025 1.8927 -1.2494 H 1 <0> 0.3636 @BOND 1 1 8 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 14 1 10 4 18 1 11 5 6 1 12 5 7 1 13 5 13 1 14 7 8 1 15 7 19 1 16 7 20 1 17 8 9 1 18 8 12 1 19 9 10 2 20 9 11 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC19795769 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.4591 0.1549 -3.3236 C.3 1 <0> -0.1568 2 C2 3.2486 0.1012 -4.2577 C.3 1 <0> 0.1305 3 H1 3.4015 -0.5762 -5.0978 H 1 <0> 0.0999 4 C3 1.9333 -0.1482 -3.5194 C.3 1 <0> 0.0923 5 H2 2.0316 -0.2175 -2.4360 H 1 <0> 0.1466 6 C4 1.6159 1.2331 -4.0275 C.2 1 <0> 0.5315 7 O1 0.6363 1.9368 -3.9004 O.2 1 <0> -0.4777 8 N1 2.7819 1.4264 -4.6678 N.am 1 <0> -0.9581 9 S1 3.4277 2.6636 -5.5593 S.o2 1 <0> 2.7691 10 O2 2.8595 3.8986 -5.0416 O.2 1 <0> -1.0576 11 O3 4.8696 2.6095 -5.3746 O.2 1 <0> -1.0646 12 O4 3.0481 2.4294 -6.9439 O.3 1 <0> -1.0718 13 N2 1.1072 -1.2108 -4.0978 N.am 1 <0> -0.6919 14 C5 0.2230 -1.8728 -3.3256 C.2 1 <0> 0.5285 15 O5 0.1785 -1.6565 -2.1307 O.2 1 <0> -0.4829 16 C6 -0.6950 -2.8645 -3.9337 C.2 1 <0> 0.1367 17 N3 -1.6197 -3.4268 -3.2084 N.2 1 <0> -0.2739 18 O6 -1.8204 -3.0106 -1.8699 O.3 1 <0> -0.1219 19 C7 -2.8658 -3.7118 -1.1937 C.3 1 <0> 0.0352 20 C8 -4.1865 -3.4978 -1.9358 C.3 1 <0> -0.1453 21 C9 -2.5374 -5.2057 -1.1575 C.3 1 <0> -0.1436 22 C10 -2.9909 -3.1907 0.2148 C.2 1 <0> 0.5173 23 O7 -2.2532 -2.3012 0.6035 O.co2 1 <0> -0.6597 24 O8 -3.8299 -3.6586 0.9657 O.co2 1 <0> -0.6885 25 C11 -0.5615 -3.2159 -5.3639 C.2 1 <0> 0.1513 26 C12 -1.3333 -4.2069 -5.9092 C.2 1 <0> -0.1868 27 S2 -0.7568 -4.1857 -7.6014 S.3 1 <0> -0.0089 28 C13 0.4418 -2.8731 -7.4161 C.2 1 <0> 0.3983 29 N4 0.3072 -2.5685 -6.1393 N.2 1 <0> -0.5762 30 N5 1.2857 -2.3187 -8.3637 N.pl3 1 <0> -0.7918 31 H3 4.3279 0.9640 -2.6050 H 1 <0> 0.0668 32 H4 4.5500 -0.7922 -2.7917 H 1 <0> 0.0740 33 H5 5.3618 0.3313 -3.9084 H 1 <0> 0.0780 34 H6 1.1966 -1.4379 -5.0366 H 1 <0> 0.4183 35 H7 -4.0960 -3.8747 -2.9546 H 1 <0> 0.0509 36 H8 -4.9840 -4.0327 -1.4200 H 1 <0> 0.0655 37 H9 -4.4205 -2.4335 -1.9616 H 1 <0> 0.0511 38 H10 -1.5965 -5.3582 -0.6287 H 1 <0> 0.0505 39 H11 -3.3349 -5.7406 -0.6416 H 1 <0> 0.0656 40 H12 -2.4469 -5.5826 -2.1762 H 1 <0> 0.0501 41 H13 -2.0834 -4.8300 -5.4449 H 1 <0> 0.2049 42 H14 1.2715 -2.6460 -9.2767 H 1 <0> 0.4212 43 H15 1.8911 -1.6029 -8.1145 H 1 <0> 0.4242 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 am 13 8 9 1 14 9 10 2 15 9 11 2 16 9 12 1 17 13 14 am 18 13 34 1 19 14 15 2 20 14 16 1 21 16 17 2 22 16 25 1 23 17 18 1 24 18 19 1 25 19 20 1 26 19 21 1 27 19 22 1 28 20 35 1 29 20 36 1 30 20 37 1 31 21 38 1 32 21 39 1 33 21 40 1 34 22 23 2 35 22 24 1 36 25 29 1 37 25 26 2 38 26 27 1 39 26 41 1 40 27 28 1 41 28 29 2 42 28 30 1 43 30 42 1 44 30 43 1 @MOLECULE ZINC01555229 12 12 0 0 0 SMALL USER_CHARGES 1-bromopyrrolidine-2,5-dione @ATOM 1 C1 1.5061 -0.3451 -0.0142 C.3 1 <0> -0.1441 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1443 3 C3 -0.0184 1.5089 0.0103 C.2 1 <0> 0.5254 4 O1 -1.0161 2.1976 0.0190 O.2 1 <0> -0.4524 5 N1 1.2397 1.9665 0.0008 N.am 1 <0> -0.5604 6 C4 2.1773 1.0110 -0.0133 C.2 1 <0> 0.5255 7 O2 3.3744 1.2020 -0.0233 O.2 1 <0> -0.4523 8 Br1 1.6488 3.7707 0.0071 Br 1 <0> 0.1808 9 H1 1.7810 -0.9098 0.8767 H 1 <0> 0.1305 10 H2 1.7639 -0.9002 -0.9161 H 1 <0> 0.1305 11 H3 -0.4712 -0.3991 0.9009 H 1 <0> 0.1303 12 H4 -0.4907 -0.3895 -0.8906 H 1 <0> 0.1305 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 8 1 12 6 7 2 @MOLECULE ZINC00895186 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0764 1.2466 0.0311 C.ar 1 <0> -0.1929 2 C2 1.0321 2.0801 0.0133 C.ar 1 <0> -0.0238 3 C3 2.3053 1.5508 -0.0233 C.ar 1 <0> -0.2185 4 C4 2.4868 0.1733 -0.0425 C.ar 1 <0> 0.2868 5 C5 1.3655 -0.6757 -0.0245 C.ar 1 <0> -0.2752 6 C6 0.0801 -0.1206 0.0125 C.ar 1 <0> -0.0185 7 C7 1.5409 -2.1316 -0.0450 C.2 1 <0> 0.4123 8 O1 2.6535 -2.6096 0.0284 O.2 1 <0> -0.4997 9 C8 0.3391 -3.0339 -0.1571 C.3 1 <0> -0.1727 10 C9 0.7958 -4.4941 -0.1563 C.3 1 <0> -0.0377 11 H1 1.4014 -4.6849 0.7297 H 1 <0> 0.1378 12 C10 -0.4102 -5.3977 -0.1446 C.2 1 <0> 0.4886 13 O2 -0.9060 -5.7662 -1.1958 O.co2 1 <0> -0.6654 14 O3 -0.8901 -5.7601 0.9159 O.co2 1 <0> -0.6333 15 N1 1.5939 -4.7582 -1.3610 N.4 1 <0> -0.6140 16 N2 3.7661 -0.3614 -0.0797 N.pl3 1 <0> -0.8530 17 H2 -1.0681 1.6729 0.0643 H 1 <0> 0.1300 18 H3 0.8973 3.1516 0.0277 H 1 <0> 0.1301 19 H4 3.1623 2.2079 -0.0373 H 1 <0> 0.1293 20 H5 -0.7869 -0.7644 0.0265 H 1 <0> 0.1341 21 H6 -0.3256 -2.8606 0.6892 H 1 <0> 0.1428 22 H7 -0.1908 -2.8195 -1.0852 H 1 <0> 0.1224 23 H8 2.4014 -4.1533 -1.3689 H 1 <0> 0.4179 24 H9 1.8951 -5.7212 -1.3605 H 1 <0> 0.4311 25 H10 4.5339 0.2241 -0.1724 H 1 <0> 0.3984 26 H11 3.8929 -1.3207 -0.0131 H 1 <0> 0.4134 27 H12 1.0334 -4.5816 -2.1812 H 1 <0> 0.4295 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 21 1 17 9 22 1 18 10 11 1 19 10 12 1 20 10 15 1 21 12 13 2 22 12 14 1 23 15 23 1 24 15 24 1 25 15 27 1 26 16 25 1 27 16 26 1 @MOLECULE ZINC04658560 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1607 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0264 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0451 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5017 5 O1 0.1318 -1.1401 2.0727 O.co2 1 <0> -0.6777 6 O2 1.9197 -0.2704 1.3609 O.co2 1 <0> -0.6969 7 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5463 8 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0656 9 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0412 10 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0547 11 H5 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3469 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 @MOLECULE ZINC00001688 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3871 0.0097 C.ar 1 <0> -0.1887 2 C2 1.1646 2.1008 0.0022 C.ar 1 <0> -0.1234 3 C3 2.3809 1.4354 -0.0134 C.ar 1 <0> 0.0819 4 C4 2.4089 0.0328 -0.0213 C.ar 1 <0> -0.1169 5 C5 1.2076 -0.6831 -0.0132 C.ar 1 <0> -0.1437 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1803 7 N1 -1.2015 -0.7185 0.0097 N.pl3 1 <0> -0.8874 8 C7 3.6956 -0.6813 -0.0384 C.2 1 <0> 0.5183 9 O1 3.7163 -1.9046 -0.0452 O.co2 1 <0> -0.6933 10 O2 4.7446 -0.0518 -0.0458 O.co2 1 <0> -0.6700 11 O3 3.5412 2.1390 -0.0216 O.3 1 <0> -0.4750 12 H1 -0.9609 1.9113 0.0260 H 1 <0> 0.1128 13 H2 1.1416 3.1805 0.0083 H 1 <0> 0.1184 14 H3 1.2208 -1.7630 -0.0195 H 1 <0> 0.1265 15 H4 -2.0473 -0.2438 0.0203 H 1 <0> 0.3901 16 H5 -1.1897 -1.6884 0.0044 H 1 <0> 0.3944 17 H6 3.8865 2.3384 0.8593 H 1 <0> 0.3758 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 10 1 17 11 17 1 @MOLECULE ZINC33979251 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0883 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2728 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1889 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5238 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7043 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5540 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6587 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4247 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5593 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5252 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2996 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1086 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1911 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0825 15 H3 -4.3288 -4.8293 -1.0057 H 1 <0> 0.0816 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0835 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1003 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3443 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1460 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7662 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2917 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.1050 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1196 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0983 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.3458 26 O8 -7.7260 3.5827 -1.2386 O.2 1 <0> -1.1160 27 O9 -9.7969 2.5707 -0.2126 O.3 1 <0> -1.1411 28 O10 -7.9428 3.4822 1.3266 O.3 1 <0> -1.1049 29 P3 -8.0683 5.0040 1.8370 P.3 1 <0> 2.2214 30 O11 -7.6281 5.9772 0.6910 O.2 1 <0> -1.1972 31 O12 -9.5548 5.3012 2.2324 O.3 1 <0> -1.2121 32 O13 -7.1441 5.2143 3.0845 O.3 1 <0> -1.2131 33 O14 -4.4295 -3.7527 -2.7802 O.3 1 <0> -0.5362 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0740 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0793 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0778 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1982 38 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0941 39 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.0993 40 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0630 41 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0712 42 H13 -4.0427 -4.4207 -3.3627 H 1 <0> 0.3727 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 33 42 1 @MOLECULE ZINC00895199 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1342 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1214 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0850 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0935 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1178 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1007 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0849 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> -0.0436 9 H1 -0.9475 -1.5252 -1.9788 H 1 <0> 0.1338 10 C9 -2.9739 -1.8997 -1.4243 C.2 1 <0> 0.4889 11 O1 -4.0821 -1.3931 -1.3810 O.co2 1 <0> -0.6665 12 O2 -2.8593 -3.1129 -1.4633 O.co2 1 <0> -0.6340 13 N1 -2.0588 0.2549 -2.0764 N.4 1 <0> -0.6154 14 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4862 15 O4 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4871 16 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1312 17 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1392 18 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1419 19 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.1172 20 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.0975 21 H7 -1.2366 0.8397 -2.0799 H 1 <0> 0.4126 22 H8 -2.3570 0.0883 -3.0258 H 1 <0> 0.4317 23 H9 3.9367 -0.8389 0.8430 H 1 <0> 0.3941 24 H10 3.8938 2.3101 0.8602 H 1 <0> 0.3929 25 H11 -2.7979 0.7168 -1.5679 H 1 <0> 0.4323 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 25 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC03869644 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1307 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0820 3 C2 -0.7284 1.5803 1.2695 C.3 1 <0> 0.0269 4 H2 -0.2567 1.1472 2.1515 H 1 <0> 0.1004 5 C3 -0.6201 3.0881 1.3240 C.2 1 <0> 0.3154 6 O1 -1.6011 3.7740 1.4839 O.2 1 <0> -0.4261 7 C4 0.7484 3.7148 1.1736 C.3 1 <0> 0.0248 8 H3 1.3568 3.4793 2.0468 H 1 <0> 0.0989 9 C5 1.4105 3.1429 -0.0843 C.3 1 <0> 0.0924 10 H4 2.4340 3.5110 -0.1558 H 1 <0> 0.0760 11 C6 1.4222 1.6155 -0.0028 C.3 1 <0> 0.1191 12 O2 2.1159 1.0848 -1.1339 O.3 1 <0> -0.5355 13 O3 0.6748 3.5532 -1.2386 O.3 1 <0> -0.5180 14 O4 0.6162 5.1322 1.0489 O.3 1 <0> -0.5436 15 O5 -2.1038 1.1954 1.2230 O.3 1 <0> -0.5415 16 O6 -0.7044 1.5594 -1.1493 O.3 1 <0> -0.5193 17 H5 1.9298 1.3053 0.9105 H 1 <0> 0.0906 18 H6 3.0343 1.3788 -1.2054 H 1 <0> 0.3838 19 H7 0.6253 4.5122 -1.3531 H 1 <0> 0.3786 20 H8 0.1916 5.5559 1.8074 H 1 <0> 0.3923 21 H9 -2.6172 1.4770 1.9926 H 1 <0> 0.3930 22 H10 -1.6226 1.2621 -1.2078 H 1 <0> 0.3789 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 14 1 13 9 10 1 14 9 11 1 15 9 13 1 16 11 12 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC00895205 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0826 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1201 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0481 5 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0852 6 H2 -1.0025 -2.3464 0.9688 H 1 <0> 0.1139 7 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> 0.0450 8 O1 -2.8569 -3.9984 0.1140 O.3 1 <0> -0.5647 9 O2 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5399 10 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5500 11 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5408 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5651 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0552 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0555 15 H5 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1134 16 H6 -3.4799 -2.0981 0.6329 H 1 <0> 0.0632 17 H7 -3.2372 -2.3767 -1.1083 H 1 <0> 0.0484 18 H8 -3.7336 -4.4022 0.0564 H 1 <0> 0.3816 19 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3730 20 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3781 21 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3677 22 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 10 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 9 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 10 20 1 20 11 21 1 21 12 22 1 @MOLECULE ZINC06067916 52 55 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-3-oxo-17-sulfooxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene @ATOM 1 C1 0.6052 2.3855 5.3031 C.3 1 <0> -0.1321 2 C2 0.3677 0.8745 5.3394 C.3 1 <0> -0.0632 3 C3 1.2584 0.1895 4.3205 C.3 1 <0> -0.1087 4 C4 0.9921 0.8601 2.9637 C.3 1 <0> -0.1190 5 C5 -0.4796 0.7744 2.5705 C.3 1 <0> -0.0657 6 H1 -0.7376 -0.2687 2.3872 H 1 <0> 0.0704 7 C6 -1.3966 1.3303 3.6696 C.3 1 <0> -0.0762 8 H2 -1.2068 2.3943 3.8108 H 1 <0> 0.0901 9 C7 -1.1056 0.5760 4.9543 C.3 1 <0> -0.0852 10 H3 -1.2407 -0.4950 4.8035 H 1 <0> 0.0758 11 C8 -1.8607 1.0228 6.1963 C.3 1 <0> -0.1103 12 C9 -0.9632 0.5164 7.3582 C.3 1 <0> -0.1374 13 C10 0.4647 0.3702 6.7756 C.3 1 <0> 0.1319 14 H4 0.7728 -0.6753 6.7888 H 1 <0> 0.0854 15 O1 1.3889 1.1673 7.5190 O.3 1 <0> -0.7702 16 S1 2.1872 0.3869 8.5535 S.o2 1 <0> 2.7714 17 O2 2.8901 1.3457 9.3318 O.2 1 <0> -1.0674 18 O3 1.2931 -0.5549 9.1304 O.2 1 <0> -1.0914 19 C11 -2.8555 1.1084 3.2596 C.3 1 <0> -0.1134 20 C12 -3.1593 1.9405 2.0121 C.3 1 <0> -0.0971 21 C13 -2.1575 1.5837 0.9292 C.2 1 <0> -0.0063 22 C14 -2.6301 1.3142 -0.2876 C.2 1 <0> -0.2530 23 C15 -1.7056 0.9792 -1.3761 C.2 1 <0> 0.3898 24 O4 -2.0716 0.3722 -2.3609 O.2 1 <0> -0.4643 25 C16 -0.2687 1.4319 -1.2059 C.3 1 <0> -0.1586 26 C17 0.1877 0.9918 0.1843 C.3 1 <0> -0.1053 27 C18 -0.7018 1.5647 1.2736 C.3 1 <0> -0.0324 28 C19 -0.2588 3.0051 1.5380 C.3 1 <0> -0.1501 29 H5 0.3614 2.7679 4.3119 H 1 <0> 0.0568 30 H6 -0.0283 2.8708 6.0457 H 1 <0> 0.0562 31 H7 1.6515 2.5943 5.5259 H 1 <0> 0.0623 32 H8 1.0126 -0.8709 4.2654 H 1 <0> 0.0645 33 H9 2.3054 0.3140 4.5972 H 1 <0> 0.0768 34 H10 1.5933 0.3674 2.1996 H 1 <0> 0.0632 35 H11 1.2835 1.9087 3.0234 H 1 <0> 0.0746 36 H12 -2.8471 0.5613 6.2415 H 1 <0> 0.0660 37 H13 -1.9435 2.1095 6.2183 H 1 <0> 0.0687 38 H14 -1.3223 -0.4489 7.7150 H 1 <0> 0.0789 39 H15 -0.9622 1.2395 8.1738 H 1 <0> 0.0761 40 H16 -3.5131 1.4168 4.0722 H 1 <0> 0.0726 41 H17 -3.0158 0.0526 3.0410 H 1 <0> 0.0653 42 H18 -3.0766 3.0008 2.2513 H 1 <0> 0.0843 43 H19 -4.1683 1.7206 1.6632 H 1 <0> 0.0751 44 H20 -3.6938 1.3427 -0.4722 H 1 <0> 0.1319 45 H21 -0.2198 2.4267 -1.2958 H 1 <0> 0.0895 46 H22 0.3588 0.9668 -1.9662 H 1 <0> 0.0895 47 H23 0.1609 -0.0965 0.2393 H 1 <0> 0.0703 48 H24 1.2110 1.3305 0.3463 H 1 <0> 0.0856 49 H25 -0.4632 3.6154 0.6583 H 1 <0> 0.0544 50 H26 -0.8075 3.4031 2.3917 H 1 <0> 0.0662 51 H27 0.8097 3.0231 1.7525 H 1 <0> 0.0717 52 O5 3.2376 -0.4158 7.7994 O.3 1 <0> -1.1076 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 19 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 15 16 1 31 16 17 2 32 16 18 2 33 16 52 1 34 19 20 1 35 19 40 1 36 19 41 1 37 20 21 1 38 20 42 1 39 20 43 1 40 21 27 1 41 21 22 2 42 22 23 1 43 22 44 1 44 23 24 2 45 23 25 1 46 25 26 1 47 25 45 1 48 25 46 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 28 1 53 28 49 1 54 28 50 1 55 28 51 1 @MOLECULE ZINC00895208 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0450 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0852 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1139 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0481 5 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0825 6 H2 -1.0587 -2.4174 -0.8408 H 1 <0> 0.1201 7 C5 -2.8170 -2.5947 0.3913 C.3 1 <0> 0.0480 8 O1 -2.8208 -4.0184 0.2683 O.3 1 <0> -0.5651 9 O2 -0.5237 -2.5341 1.1513 O.3 1 <0> -0.5408 10 O3 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5500 11 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5399 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5646 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0484 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0632 15 H5 -2.0289 -0.1745 -0.6956 H 1 <0> 0.1134 16 H6 -3.1294 -2.3161 1.3976 H 1 <0> 0.0555 17 H7 -3.5068 -2.1654 -0.3353 H 1 <0> 0.0551 18 H8 -3.6852 -4.4241 0.4212 H 1 <0> 0.3818 19 H9 -0.7721 -2.2570 2.0438 H 1 <0> 0.3677 20 H10 -1.5049 -0.3554 2.1543 H 1 <0> 0.3781 21 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3730 22 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 10 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 9 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 10 20 1 20 11 21 1 21 12 22 1 @MOLECULE ZINC18061856 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1288 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0889 3 C2 -0.7523 1.5937 -1.2342 C.3 1 <0> 0.0361 4 H2 -1.7416 1.1387 -1.2828 H 1 <0> 0.0902 5 C3 0.0454 1.2077 -2.4601 C.2 1 <0> 0.3098 6 O1 -0.4783 0.6328 -3.3839 O.2 1 <0> -0.4190 7 C4 1.5158 1.5609 -2.4995 C.3 1 <0> 0.0361 8 H3 1.9837 1.0847 -3.3611 H 1 <0> 0.0891 9 C5 2.1731 1.0541 -1.2114 C.3 1 <0> 0.0823 10 H4 3.2116 1.3836 -1.1793 H 1 <0> 0.0897 11 C6 1.4222 1.6155 -0.0028 C.3 1 <0> 0.1257 12 O2 2.0859 1.2138 1.1972 O.3 1 <0> -0.5432 13 O3 2.1249 -0.3737 -1.1816 O.3 1 <0> -0.5444 14 O4 1.6665 2.9787 -2.5940 O.3 1 <0> -0.5273 15 O5 -0.8807 3.0154 -1.1685 O.3 1 <0> -0.5205 16 O6 -0.6821 1.5469 1.1833 O.3 1 <0> -0.5356 17 H5 1.4062 2.7039 -0.0598 H 1 <0> 0.0987 18 H6 3.0026 1.5152 1.2594 H 1 <0> 0.3801 19 H7 2.5814 -0.7982 -1.9209 H 1 <0> 0.3843 20 H8 1.2604 3.3658 -3.3816 H 1 <0> 0.3889 21 H9 -1.3404 3.4042 -1.9252 H 1 <0> 0.3815 22 H10 -1.5991 1.2488 1.2562 H 1 <0> 0.3797 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 14 1 13 9 10 1 14 9 11 1 15 9 13 1 16 11 12 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC00895210 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3142 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.1987 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.6469 4 H1 3.1735 1.8499 -0.0180 H 1 <0> 0.4199 5 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6549 6 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5454 7 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6192 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5050 9 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8150 10 H2 -0.9547 1.9414 0.0261 H 1 <0> 0.1554 11 H3 1.1700 3.1577 0.0075 H 1 <0> 0.1779 12 H4 -2.0255 -0.2412 0.0201 H 1 <0> 0.4154 13 H5 -1.1611 -1.6818 0.0041 H 1 <0> 0.4137 @BOND 1 1 8 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 1 7 3 5 am 8 5 6 2 9 5 7 1 10 7 8 2 11 8 9 1 12 9 12 1 13 9 13 1 @MOLECULE ZINC17837430 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1347 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0764 3 C2 -0.7284 1.5803 1.2695 C.3 1 <0> 0.0299 4 H2 -0.8241 2.6655 1.2345 H 1 <0> 0.1104 5 C3 0.0925 1.1812 2.4758 C.2 1 <0> 0.3024 6 O1 -0.4134 0.5957 3.4028 O.2 1 <0> -0.4155 7 C4 1.5634 1.5341 2.4908 C.3 1 <0> 0.0318 8 H3 2.0477 1.0487 3.3382 H 1 <0> 0.0935 9 C5 2.1960 1.0413 1.1851 C.3 1 <0> 0.0865 10 H4 2.1585 -0.0476 1.1512 H 1 <0> 0.0869 11 C6 1.4222 1.6155 -0.0028 C.3 1 <0> 0.1238 12 O2 2.0628 1.2268 -1.2196 O.3 1 <0> -0.5439 13 O3 3.5566 1.4735 1.1218 O.3 1 <0> -0.5435 14 O4 1.7161 2.9508 2.5977 O.3 1 <0> -0.5286 15 O5 -2.0257 0.9864 1.3493 O.3 1 <0> -0.5442 16 O6 -0.7044 1.5594 -1.1493 O.3 1 <0> -0.5382 17 H5 1.4074 2.7032 0.0661 H 1 <0> 0.0857 18 H6 2.9782 1.5289 -1.2961 H 1 <0> 0.3910 19 H7 4.1071 1.1468 1.8465 H 1 <0> 0.3899 20 H8 1.3251 3.3294 3.3970 H 1 <0> 0.3870 21 H9 -2.5348 1.2565 2.1258 H 1 <0> 0.3939 22 H10 -1.6226 1.2621 -1.2078 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 14 1 13 9 10 1 14 9 11 1 15 9 13 1 16 11 12 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC04501392 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7984 1.3481 0.0190 C.3 1 <0> -0.1293 2 C2 -0.2168 -0.0421 0.0049 C.2 1 <0> -0.0984 3 C3 0.0223 -0.6815 1.1609 C.2 1 <0> -0.2357 4 C4 -0.0870 0.0446 2.4431 C.2 1 <0> 0.5162 5 O1 -0.2874 1.2505 2.4474 O.co2 1 <0> -0.6704 6 O2 0.0230 -0.5605 3.4995 O.co2 1 <0> -0.7498 7 C5 0.0903 -0.7014 -1.2812 C.2 1 <0> 0.5293 8 O3 0.5620 -1.8291 -1.2927 O.co2 1 <0> -0.7242 9 O4 -0.1275 -0.1192 -2.3338 O.co2 1 <0> -0.7101 10 C6 0.3184 2.3599 0.0117 C.2 1 <0> 0.5395 11 O5 1.4790 1.9867 -0.0035 O.co2 1 <0> -0.7061 12 O6 0.0613 3.5517 0.0211 O.co2 1 <0> -0.7533 13 H1 -1.4228 1.4897 -0.8631 H 1 <0> 0.0294 14 H2 -1.4024 1.4801 0.9167 H 1 <0> 0.0817 15 H3 0.2945 -1.7266 1.1537 H 1 <0> 0.0812 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 7 1 7 3 4 1 8 3 15 1 9 4 5 2 10 4 6 1 11 7 8 2 12 7 9 1 13 10 11 2 14 10 12 1 @MOLECULE ZINC00895218 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1942 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0193 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1269 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4895 5 O1 -1.8957 -0.7288 -1.2096 O.co2 1 <0> -0.6538 6 O2 -2.0597 -0.7426 0.8957 O.co2 1 <0> -0.6854 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6054 8 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4881 9 O3 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.7079 10 O4 1.6016 3.2490 0.0042 O.co2 1 <0> -0.6754 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0995 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0777 13 H4 0.0633 -0.1678 2.0352 H 1 <0> 0.4192 14 H5 0.6196 -1.5013 1.2434 H 1 <0> 0.4140 15 H6 1.5497 -0.1437 1.3247 H 1 <0> 0.4268 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC03869647 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1281 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0926 3 C2 -0.7523 1.5937 -1.2342 C.3 1 <0> 0.0324 4 H2 -1.7416 1.1387 -1.2828 H 1 <0> 0.0942 5 C3 0.0454 1.2077 -2.4601 C.2 1 <0> 0.3106 6 O1 -0.4783 0.6328 -3.3839 O.2 1 <0> -0.4203 7 C4 1.5158 1.5609 -2.4995 C.3 1 <0> 0.0276 8 H3 1.6308 2.6426 -2.5682 H 1 <0> 0.1073 9 C5 2.1731 1.0541 -1.2114 C.3 1 <0> 0.0917 10 H4 3.2116 1.3836 -1.1793 H 1 <0> 0.0869 11 C6 1.4222 1.6155 -0.0028 C.3 1 <0> 0.1231 12 O2 2.0859 1.2138 1.1972 O.3 1 <0> -0.5370 13 O3 2.1249 -0.3737 -1.1816 O.3 1 <0> -0.5484 14 O4 2.1283 0.9402 -3.6316 O.3 1 <0> -0.5459 15 O5 -0.8807 3.0154 -1.1685 O.3 1 <0> -0.5306 16 O6 -0.6821 1.5469 1.1833 O.3 1 <0> -0.5360 17 H5 1.4062 2.7039 -0.0598 H 1 <0> 0.0917 18 H6 3.0026 1.5152 1.2594 H 1 <0> 0.3813 19 H7 2.5814 -0.7982 -1.9209 H 1 <0> 0.3905 20 H8 1.7492 1.2080 -4.4799 H 1 <0> 0.3938 21 H9 -1.3404 3.4042 -1.9252 H 1 <0> 0.3853 22 H10 -1.5991 1.2488 1.2562 H 1 <0> 0.3811 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 14 1 13 9 10 1 14 9 11 1 15 9 13 1 16 11 12 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE ZINC00001669 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1253 1.5184 0.0842 C.3 1 <0> -0.1383 2 C2 0.0008 -0.0042 0.0029 C.3 1 <0> 0.1783 3 C3 0.8475 -0.5091 1.1729 C.3 1 <0> -0.2122 4 C4 0.9697 -2.0091 1.0942 C.2 1 <0> 0.4960 5 O1 0.5088 -2.6089 0.1379 O.co2 1 <0> -0.6847 6 O2 1.5294 -2.6228 1.9866 O.co2 1 <0> -0.7187 7 C5 -1.3911 -0.6356 0.0708 C.3 1 <0> -0.2132 8 C6 -2.2251 -0.1383 -1.0817 C.2 1 <0> 0.4991 9 O3 -1.7502 0.6482 -1.8831 O.co2 1 <0> -0.6867 10 O4 -3.3748 -0.5225 -1.2127 O.co2 1 <0> -0.7314 11 O5 0.6279 -0.3650 -1.2295 O.3 1 <0> -0.5615 12 H1 0.8671 1.9612 0.1688 H 1 <0> 0.0280 13 H2 -0.6139 1.8911 -0.8160 H 1 <0> 0.0947 14 H3 -0.7189 1.7876 0.9578 H 1 <0> 0.0378 15 H4 1.8398 -0.0607 1.1235 H 1 <0> 0.0532 16 H5 0.3701 -0.2323 2.1129 H 1 <0> 0.0540 17 H6 -1.3013 -1.7204 0.0128 H 1 <0> 0.0928 18 H7 -1.8695 -0.3604 1.0108 H 1 <0> 0.0386 19 H8 0.7407 -1.3180 -1.3492 H 1 <0> 0.3745 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 7 1 7 2 11 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 6 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 1 18 11 19 1 @MOLECULE ZINC00895314 15 14 0 0 0 SMALL USER_CHARGES 2-guanidinoacetic acid @ATOM 1 C1 2.0223 2.2809 -0.0049 C.3 1 <0> 0.0436 2 C2 2.4277 0.8294 -0.0166 C.2 1 <0> 0.4587 3 O1 3.5980 0.5291 -0.0294 O.co2 1 <0> -0.6225 4 N1 3.2211 3.1228 -0.0119 N.pl3 1 <0> -0.6597 5 C3 3.0995 4.4922 -0.0034 C.cat 1 <0> 0.7245 6 N2 1.8527 5.0714 0.0116 N.pl3 1 <0> -0.8132 7 H1 1.4212 2.4973 -0.8881 H 1 <0> 0.0970 8 H2 1.4381 2.4877 0.8917 H 1 <0> 0.0970 9 H3 4.1008 2.7141 -0.0225 H 1 <0> 0.4393 10 H4 4.1833 6.2167 -0.0045 H 1 <0> 0.4435 11 H5 1.0590 4.5140 0.0162 H 1 <0> 0.4387 12 H6 1.7668 6.0376 0.0177 H 1 <0> 0.4310 13 O2 1.4888 -0.1298 -0.0128 O.co2 1 <0> -0.7246 14 N3 4.2214 5.1973 -0.0103 N.pl3 1 <0> -0.8078 15 H7 5.1292 4.7176 -0.0215 H 1 <0> 0.4544 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 13 1 7 4 5 1 8 4 9 1 9 5 6 1 10 5 14 2 11 6 11 1 12 6 12 1 13 10 14 1 14 14 15 1 @MOLECULE ZINC00895281 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3283 0.0093 C.2 1 <0> -0.1794 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2045 3 C3 -1.2583 -0.7548 0.0100 C.2 1 <0> 0.5035 4 O1 -2.3262 -0.1574 0.0234 O.co2 1 <0> -0.6958 5 O2 -1.2417 -1.9784 0.0033 O.co2 1 <0> -0.6998 6 H1 0.9119 1.8810 0.0035 H 1 <0> 0.0804 7 H2 -0.9585 1.8555 0.0167 H 1 <0> 0.1019 8 H3 0.9446 -0.5313 -0.0098 H 1 <0> 0.0937 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 5 1 @MOLECULE ZINC04175443 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.3779 -0.0138 C.ar 1 <0> -0.1041 2 C2 1.1659 2.0938 -0.0101 C.ar 1 <0> -0.1230 3 C3 2.3756 1.4323 -0.0190 C.ar 1 <0> -0.0916 4 C4 2.4036 0.0340 -0.0312 C.ar 1 <0> -0.0847 5 C5 1.2023 -0.6823 -0.0343 C.ar 1 <0> -0.0976 6 C6 0.0007 -0.0060 -0.0258 C.ar 1 <0> -0.1231 7 C7 3.6904 -0.6800 -0.0411 C.2 1 <0> -0.0065 8 C8 3.7134 -2.0288 -0.0529 C.2 1 <0> -0.2339 9 C9 4.9939 -2.7393 -0.0628 C.2 1 <0> 0.4487 10 O1 6.0360 -2.1153 -0.1563 O.2 1 <0> -0.4446 11 C10 5.0218 -4.2066 0.0400 C.ar 1 <0> -0.2115 12 C11 4.9874 -4.8269 1.2997 C.ar 1 <0> 0.1732 13 C12 5.0141 -6.2065 1.3875 C.ar 1 <0> -0.1806 14 C13 5.0747 -6.9787 0.2344 C.ar 1 <0> 0.1572 15 C14 5.1091 -6.3732 -1.0153 C.ar 1 <0> -0.1821 16 C15 5.0773 -4.9950 -1.1210 C.ar 1 <0> 0.1742 17 O2 5.1052 -4.4056 -2.3427 O.3 1 <0> -0.4903 18 O3 5.1010 -8.3323 0.3294 O.3 1 <0> -0.4918 19 O4 4.9286 -4.0745 2.4271 O.3 1 <0> -0.4869 20 H1 -0.9630 1.9018 -0.0026 H 1 <0> 0.1260 21 H2 1.1426 3.1736 -0.0007 H 1 <0> 0.1280 22 H3 3.2990 1.9923 -0.0168 H 1 <0> 0.1291 23 H4 1.2158 -1.7622 -0.0441 H 1 <0> 0.1278 24 H5 -0.9278 -0.5576 -0.0286 H 1 <0> 0.1273 25 H6 4.6164 -0.1242 -0.0390 H 1 <0> 0.1355 26 H7 2.7874 -2.5847 -0.0550 H 1 <0> 0.1338 27 H8 4.9880 -6.6851 2.3553 H 1 <0> 0.1461 28 H9 5.1562 -6.9808 -1.9069 H 1 <0> 0.1458 29 H10 5.9960 -4.2158 -2.6676 H 1 <0> 0.4021 30 H11 4.2261 -8.7440 0.3235 H 1 <0> 0.3994 31 H12 4.0290 -3.8753 2.7205 H 1 <0> 0.3985 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 28 1 29 16 17 1 30 17 29 1 31 18 30 1 32 19 31 1 @MOLECULE ZINC00895264 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1961 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0659 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.0848 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4698 5 O1 -2.0574 -0.3107 -1.1202 O.co2 1 <0> -0.7105 6 O2 -1.8980 -1.1606 0.8063 O.co2 1 <0> -0.7077 7 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5473 8 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4949 9 O4 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6890 10 O5 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7287 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0643 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0483 13 H4 0.1188 -0.2046 2.0138 H 1 <0> 0.3511 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 8 9 2 12 8 10 1 @MOLECULE ZINC33979252 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0763 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2843 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1905 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5248 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6927 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5110 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6597 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4277 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5611 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5317 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2961 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1239 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1918 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0823 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.0872 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0931 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1068 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3382 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.1349 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.7641 21 P1 -4.8739 -5.8925 4.0148 P.3 1 <0> 2.2936 22 O5 -5.8906 -4.7364 4.1444 O.2 1 <0> -1.1067 23 O6 -5.6241 -7.2047 3.6951 O.3 1 <0> -1.1209 24 O7 -4.0698 -6.0578 5.3999 O.3 1 <0> -1.0987 25 P2 -4.5049 -6.0805 6.9498 P.3 1 <0> 2.3468 26 O8 -5.5971 -5.0153 7.1938 O.2 1 <0> -1.1168 27 O9 -5.0586 -7.4775 7.3089 O.3 1 <0> -1.1413 28 O10 -3.2248 -5.7574 7.8713 O.3 1 <0> -1.1052 29 P3 -3.0347 -5.3366 9.4137 P.3 1 <0> 2.2217 30 O11 -4.1508 -4.3140 9.8174 O.2 1 <0> -1.1975 31 O12 -3.1411 -6.6104 10.3195 O.3 1 <0> -1.2119 32 O13 -1.6271 -4.6759 9.6050 O.3 1 <0> -1.2134 33 O14 -4.8147 -4.3825 -0.9248 O.3 1 <0> -0.5386 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0752 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0633 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0704 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1796 38 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0908 39 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1003 40 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0629 41 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0608 42 H13 -5.1053 -4.1579 -1.8193 H 1 <0> 0.3710 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 33 42 1 @MOLECULE ZINC01532805 14 13 0 0 0 SMALL USER_CHARGES 4-hydroxybutanoic acid @ATOM 1 C1 2.6961 3.5480 -0.0046 C.3 1 <0> -0.1005 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.1558 3 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4592 4 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6392 5 C4 2.7554 5.0768 0.0030 C.3 1 <0> 0.0743 6 O2 4.1201 5.5006 -0.0077 O.3 1 <0> -0.5761 7 H1 3.2039 3.1603 0.8785 H 1 <0> 0.0673 8 H2 3.1869 3.1698 -0.9014 H 1 <0> 0.0673 9 H3 0.7272 3.4820 -0.8762 H 1 <0> 0.0645 10 H4 0.7441 3.4725 0.9036 H 1 <0> 0.0645 11 H5 2.2476 5.4646 -0.8801 H 1 <0> 0.0408 12 H6 2.2646 5.4550 0.8998 H 1 <0> 0.0408 13 H7 4.2338 6.4609 -0.0037 H 1 <0> 0.3697 14 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7768 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 14 1 10 5 6 1 11 5 11 1 12 5 12 1 13 6 13 1 @MOLECULE ZINC08215517 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0612 1.5261 0.0180 C.3 1 <0> -0.1120 2 C2 0.1731 0.0235 -0.0084 C.2 1 <0> 0.0280 3 C3 0.2013 -0.6658 -1.1777 C.2 1 <0> -0.0982 4 S1 0.3393 -2.3392 -0.5700 S.3 1 <0> 0.4115 5 C4 0.3461 -1.9874 1.0759 C.2 1 <0> -0.0330 6 N1 0.2536 -0.6812 1.1026 N.pl3 1 <0> -0.3539 7 C5 0.2335 0.0104 2.3939 C.3 1 <0> 0.1207 8 C6 0.4731 -0.9844 3.5003 C.ar 1 <0> -0.3380 9 C7 -0.5850 -1.5588 4.1772 C.ar 1 <0> 0.2203 10 N2 -0.3371 -2.4299 5.1450 N.ar 1 <0> -0.5575 11 C8 0.8993 -2.7529 5.4674 C.ar 1 <0> 0.3890 12 N3 1.9381 -2.2294 4.8489 N.ar 1 <0> -0.5726 13 C9 1.7701 -1.3528 3.8629 C.ar 1 <0> 0.4722 14 N4 2.8646 -0.8091 3.2104 N.pl3 1 <0> -0.8237 15 C10 1.1312 -3.7483 6.5749 C.3 1 <0> -0.0939 16 C11 0.1347 -0.1592 -2.5954 C.3 1 <0> -0.0627 17 C12 1.5503 0.1203 -3.1042 C.3 1 <0> 0.1373 18 O1 1.4871 0.6007 -4.4485 O.3 1 <0> -0.7581 19 P1 2.7945 0.9967 -5.3006 P.3 1 <0> 2.2696 20 O2 3.6214 2.0421 -4.5192 O.2 1 <0> -1.1076 21 O3 3.6540 -0.2645 -5.5410 O.3 1 <0> -1.1196 22 O4 2.3447 1.6175 -6.7163 O.3 1 <0> -1.0873 23 P2 3.1024 2.4621 -7.8586 P.3 1 <0> 2.2028 24 O5 4.0541 3.5105 -7.1881 O.2 1 <0> -1.1882 25 O6 3.9440 1.4908 -8.7546 O.3 1 <0> -1.1986 26 O7 2.0465 3.2067 -8.7445 O.3 1 <0> -1.1983 27 H1 1.0569 1.9633 0.0927 H 1 <0> 0.1105 28 H2 -0.4192 1.8708 -0.8977 H 1 <0> 0.1185 29 H3 -0.5349 1.8310 0.8780 H 1 <0> 0.0872 30 H4 0.4143 -2.6723 1.9082 H 1 <0> 0.2432 31 H5 1.0158 0.7692 2.4119 H 1 <0> 0.1248 32 H6 -0.7370 0.4856 2.5365 H 1 <0> 0.1347 33 H7 -1.6021 -1.3009 3.9213 H 1 <0> 0.1732 34 H8 2.7333 -0.1671 2.4953 H 1 <0> 0.4136 35 H9 3.7623 -1.0706 3.4686 H 1 <0> 0.4206 36 H10 1.1654 -4.7547 6.1576 H 1 <0> 0.0947 37 H11 2.0772 -3.5277 7.0694 H 1 <0> 0.0909 38 H12 0.3188 -3.6825 7.2986 H 1 <0> 0.0928 39 H13 -0.3369 -0.9111 -3.2281 H 1 <0> 0.1147 40 H14 -0.4504 0.7600 -2.6257 H 1 <0> 0.1239 41 H15 2.0219 0.8722 -2.4715 H 1 <0> 0.0572 42 H16 2.1354 -0.7988 -3.0739 H 1 <0> 0.0514 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 5 6 2 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 33 1 20 10 11 ar 21 11 12 ar 22 11 15 1 23 12 13 ar 24 13 14 1 25 14 34 1 26 14 35 1 27 15 36 1 28 15 37 1 29 15 38 1 30 16 17 1 31 16 39 1 32 16 40 1 33 17 18 1 34 17 41 1 35 17 42 1 36 18 19 1 37 19 20 2 38 19 21 1 39 19 22 1 40 22 23 1 41 23 24 2 42 23 25 1 43 23 26 1 @MOLECULE ZINC00105181 38 38 0 0 0 SMALL USER_CHARGES 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-2,4-dienoic acid @ATOM 1 C1 -6.6689 1.4640 1.3863 C.3 1 <0> -0.1416 2 C2 -7.0769 1.6498 -0.0525 C.2 1 <0> -0.0542 3 C3 -8.3558 1.4926 -0.3714 C.2 1 <0> -0.2263 4 C4 -8.8046 1.6522 -1.7586 C.2 1 <0> 0.3903 5 O1 -9.9187 1.3143 -2.1002 O.2 1 <0> -0.4628 6 C5 -7.8298 2.2528 -2.7505 C.3 1 <0> -0.1474 7 C6 -6.4537 1.6318 -2.4712 C.3 1 <0> -0.0356 8 C7 -6.0181 2.0028 -1.0544 C.3 1 <0> 0.2074 9 C8 -4.7510 1.2604 -0.7166 C.2 1 <0> -0.2100 10 C9 -3.6426 1.9373 -0.4099 C.2 1 <0> -0.0762 11 C10 -2.4125 1.2166 -0.0820 C.2 1 <0> -0.0970 12 C11 -1.2888 1.9029 0.2289 C.2 1 <0> -0.1480 13 C12 -0.1403 1.2110 0.6902 C.2 1 <0> 0.4667 14 O2 -0.1991 0.0170 0.9153 O.co2 1 <0> -0.6270 15 C13 -2.3970 -0.2903 -0.0905 C.3 1 <0> -0.0987 16 O3 -5.7677 3.4084 -0.9942 O.3 1 <0> -0.5414 17 C14 -5.4350 2.1707 -3.4775 C.3 1 <0> -0.1368 18 C15 -6.5440 0.1096 -2.5968 C.3 1 <0> -0.1535 19 H1 -6.7369 2.4179 1.9093 H 1 <0> 0.0801 20 H2 -7.3319 0.7410 1.8615 H 1 <0> 0.0733 21 H3 -5.6428 1.0986 1.4287 H 1 <0> 0.0849 22 H4 -9.0725 1.2453 0.3977 H 1 <0> 0.1334 23 H5 -7.8017 3.2452 -2.6310 H 1 <0> 0.0972 24 H6 -8.1428 2.0186 -3.7680 H 1 <0> 0.0921 25 H7 -4.7399 0.1805 -0.7226 H 1 <0> 0.1279 26 H8 -3.6537 3.0172 -0.4039 H 1 <0> 0.1173 27 H9 -1.2665 2.9777 0.1256 H 1 <0> 0.1042 28 H10 -2.5668 -0.6611 0.9203 H 1 <0> 0.0633 29 H11 -3.1836 -0.6581 -0.7493 H 1 <0> 0.0339 30 H12 -1.4293 -0.6417 -0.4486 H 1 <0> 0.0903 31 H13 -5.4741 3.7188 -0.1267 H 1 <0> 0.3800 32 H14 -4.4569 1.7353 -3.2731 H 1 <0> 0.0662 33 H15 -5.7469 1.9054 -4.4877 H 1 <0> 0.0553 34 H16 -5.3756 3.2555 -3.3888 H 1 <0> 0.0679 35 H17 -7.2732 -0.2713 -1.8817 H 1 <0> 0.0563 36 H18 -6.8548 -0.1537 -3.6078 H 1 <0> 0.0653 37 H19 -5.5685 -0.3305 -2.3903 H 1 <0> 0.0725 38 O4 1.0193 1.8760 0.8742 O.co2 1 <0> -0.7691 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 23 1 13 6 24 1 14 7 8 1 15 7 17 1 16 7 18 1 17 8 9 1 18 8 16 1 19 9 10 2 20 9 25 1 21 10 11 1 22 10 26 1 23 11 12 2 24 11 15 1 25 12 13 1 26 12 27 1 27 13 14 2 28 13 38 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 @MOLECULE ZINC01532752 16 15 0 0 0 SMALL USER_CHARGES pentanoic acid @ATOM 1 C1 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1492 2 C2 2.7554 5.0768 0.0030 C.3 1 <0> -0.1263 3 C3 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0999 4 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.1589 5 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4568 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6427 7 H1 4.7244 5.1428 0.8746 H 1 <0> 0.0516 8 H2 4.7074 5.1524 -0.9053 H 1 <0> 0.0516 9 H3 4.2589 6.6197 -0.0031 H 1 <0> 0.0459 10 H4 2.2476 5.4646 -0.8801 H 1 <0> 0.0553 11 H5 2.2646 5.4550 0.8998 H 1 <0> 0.0553 12 H6 3.2039 3.1603 0.8785 H 1 <0> 0.0586 13 H7 3.1869 3.1698 -0.9014 H 1 <0> 0.0586 14 H8 0.7272 3.4820 -0.8762 H 1 <0> 0.0615 15 H9 0.7441 3.4725 0.9036 H 1 <0> 0.0615 16 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 16 1 @MOLECULE ZINC01532715 18 17 0 0 0 SMALL USER_CHARGES (3S)-3-methyl-2-oxo-pentanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1495 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1144 3 C3 0.0111 1.0724 2.5063 C.3 1 <0> -0.1311 4 H1 0.9705 1.3503 2.4586 H 1 <0> 0.0902 5 C4 -0.0755 -0.4541 2.5634 C.3 1 <0> -0.1340 6 C5 -0.6205 1.6580 3.7429 C.2 1 <0> 0.3266 7 O1 -1.7980 1.9269 3.7501 O.2 1 <0> -0.4462 8 C6 0.2079 1.9054 4.9572 C.2 1 <0> 0.4269 9 O2 1.3901 1.6354 4.9500 O.co2 1 <0> -0.6092 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0558 11 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0537 12 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0506 13 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0597 14 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0664 15 H7 0.3814 -0.8776 1.6690 H 1 <0> 0.0624 16 H8 0.4517 -0.8152 3.4465 H 1 <0> 0.0631 17 H9 -1.1213 -0.7569 2.6154 H 1 <0> 0.0526 18 O3 -0.3562 2.4284 6.0616 O.co2 1 <0> -0.7238 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 15 1 12 5 16 1 13 5 17 1 14 6 7 2 15 6 8 1 16 8 9 2 17 8 18 1 @MOLECULE ZINC01532684 15 14 0 0 0 SMALL USER_CHARGES 2-oxopentanoic acid @ATOM 1 C1 -3.8141 1.6763 0.0292 C.3 1 <0> -0.1492 2 C2 -2.4788 0.9294 0.0189 C.3 1 <0> -0.1194 3 C3 -1.3295 1.9393 0.0189 C.3 1 <0> -0.1564 4 C4 -0.0143 1.2036 0.0087 C.2 1 <0> 0.3206 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4484 6 C5 1.2663 1.9664 0.0005 C.2 1 <0> 0.4260 7 O2 1.2499 3.1790 0.0072 O.co2 1 <0> -0.6116 8 H1 -3.8761 2.2972 0.9229 H 1 <0> 0.0528 9 H2 -3.8845 2.3069 -0.8570 H 1 <0> 0.0532 10 H3 -4.6329 0.9568 0.0292 H 1 <0> 0.0509 11 H4 -2.4168 0.3084 -0.8748 H 1 <0> 0.0632 12 H5 -2.4083 0.2987 0.9051 H 1 <0> 0.0629 13 H6 -1.3864 2.5090 0.8388 H 1 <0> 0.0855 14 H7 -1.3999 2.5699 -0.8673 H 1 <0> 0.0937 15 O3 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7237 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 6 1 13 6 7 2 14 6 15 1 @MOLECULE ZINC02034716 19 18 0 0 0 SMALL USER_CHARGES 2-methylpentan-3-one @ATOM 1 C1 -2.4788 0.9291 0.0189 C.3 1 <0> -0.1478 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1683 3 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3547 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4482 5 C4 1.2804 1.9746 0.0004 C.3 1 <0> -0.1376 6 C5 1.7323 2.2278 1.4401 C.3 1 <0> -0.1429 7 C6 2.3509 1.1662 -0.7354 C.3 1 <0> -0.1448 8 H1 -2.4083 0.2985 0.9051 H 1 <0> 0.0600 9 H2 -3.4301 1.4613 0.0263 H 1 <0> 0.0622 10 H3 -2.4168 0.3082 -0.8748 H 1 <0> 0.0603 11 H4 -1.3864 2.5088 0.8388 H 1 <0> 0.0888 12 H5 -1.3999 2.5697 -0.8673 H 1 <0> 0.0978 13 H6 1.1444 2.8492 -0.4651 H 1 <0> 0.0868 14 H7 2.6688 2.7856 1.4341 H 1 <0> 0.0698 15 H8 0.9697 2.8037 1.9643 H 1 <0> 0.0611 16 H9 1.8805 1.2745 1.9474 H 1 <0> 0.0614 17 H10 2.0289 0.9858 -1.7610 H 1 <0> 0.0568 18 H11 3.2873 1.7240 -0.7414 H 1 <0> 0.0641 19 H12 2.4990 0.2129 -0.2281 H 1 <0> 0.0656 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 7 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE ZINC00895074 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1961 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0659 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.0848 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4698 5 O1 -1.9131 -1.1521 -0.7783 O.co2 1 <0> -0.7077 6 O2 -2.0356 -0.3229 1.1600 O.co2 1 <0> -0.7105 7 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5473 8 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4949 9 O4 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6890 10 O5 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7287 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0483 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0643 13 H4 0.0804 -0.1829 -2.0137 H 1 <0> 0.3511 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 8 9 2 12 8 10 1 @MOLECULE ZINC12359024 22 21 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0712 2 H1 1.1856 2.6471 0.0050 H 1 <0> 0.1105 3 C2 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0711 4 H2 2.1405 0.0421 -1.2675 H 1 <0> 0.1105 5 C3 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0362 6 H3 0.3080 1.0503 -2.5398 H 1 <0> 0.1065 7 C4 2.0626 1.2568 -3.7369 C.2 1 <0> 0.4525 8 O1 2.4758 2.1515 -4.4360 O.co2 1 <0> -0.6382 9 O2 1.0293 2.9834 -2.4331 O.3 1 <0> -0.5517 10 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5435 11 C5 2.0636 1.1140 1.2377 C.3 1 <0> 0.0362 12 H4 3.0180 1.6389 1.2773 H 1 <0> 0.1065 13 C6 1.2635 1.4323 2.4744 C.2 1 <0> 0.4525 14 O4 0.8503 0.5377 3.1735 O.co2 1 <0> -0.6381 15 O5 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5517 16 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5436 17 H5 1.8365 3.5144 -2.3953 H 1 <0> 0.3634 18 H6 3.3240 2.6932 -1.2645 H 1 <0> 0.3613 19 H7 1.4895 -0.8253 1.1328 H 1 <0> 0.3634 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3613 21 O7 2.3162 -0.0206 -4.0618 O.co2 1 <0> -0.7681 22 O8 1.0099 2.7098 2.7993 O.co2 1 <0> -0.7682 @BOND 1 1 2 1 2 1 3 1 3 1 11 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 10 1 8 5 6 1 9 5 7 1 10 5 9 1 11 7 8 2 12 7 21 1 13 9 17 1 14 10 18 1 15 11 12 1 16 11 13 1 17 11 15 1 18 13 14 2 19 13 22 1 20 15 19 1 21 16 20 1 @MOLECULE ZINC00119344 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0129 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2119 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2319 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2070 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0340 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1855 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5487 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5655 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6967 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0506 11 C9 -2.2050 -4.3367 0.0007 C.2 1 <0> 0.4907 12 O2 -1.0497 -4.7260 -0.0129 O.co2 1 <0> -0.6930 13 O3 -3.1199 -5.1426 0.0055 O.co2 1 <0> -0.6890 14 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.8739 15 H1 -0.9590 1.9215 0.0260 H 1 <0> 0.1336 16 H2 1.1522 3.1764 0.0078 H 1 <0> 0.1228 17 H3 3.3474 -0.4995 -0.0326 H 1 <0> 0.1245 18 H4 1.2416 -1.7634 -0.0204 H 1 <0> 0.1319 19 H5 -0.3974 -2.5806 -0.0078 H 1 <0> 0.4061 20 H6 -3.0688 -2.6092 0.9086 H 1 <0> 0.0662 21 H7 -3.0864 -2.5997 -0.8713 H 1 <0> 0.0662 22 H8 3.5606 3.0997 -0.0161 H 1 <0> 0.3976 23 H9 4.4220 1.6574 -0.0317 H 1 <0> 0.3983 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 19 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 2 21 11 13 1 22 14 22 1 23 14 23 1 @MOLECULE ZINC02034663 18 17 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-4-methylsulfanyl-butanoic acid @ATOM 1 C1 -4.4765 5.4421 -2.5335 C.3 1 <0> -0.1198 2 S1 -2.9399 4.5065 -2.7655 S.3 1 <0> -0.2810 3 C2 -2.7577 3.5721 -1.2214 C.3 1 <0> -0.0690 4 C3 -1.4832 2.7279 -1.2835 C.3 1 <0> -0.1169 5 C4 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0685 6 H1 -1.3548 2.6270 0.8646 H 1 <0> 0.0996 7 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4392 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6304 9 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5613 10 H2 -4.6737 6.0429 -3.4214 H 1 <0> 0.0970 11 H3 -5.3028 4.7496 -2.3727 H 1 <0> 0.0731 12 H4 -4.3766 6.0960 -1.6672 H 1 <0> 0.0733 13 H5 -3.6200 2.9189 -1.0881 H 1 <0> 0.0841 14 H6 -2.6938 4.2652 -0.3826 H 1 <0> 0.0781 15 H7 -0.6208 3.3811 -1.4168 H 1 <0> 0.0880 16 H8 -1.5470 2.0347 -2.1222 H 1 <0> 0.0682 17 H9 -2.4388 0.3563 -0.5840 H 1 <0> 0.3719 18 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7625 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 5 1 10 4 15 1 11 4 16 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 18 1 17 9 17 1 @MOLECULE ZINC01532578 18 17 0 0 0 SMALL USER_CHARGES 4-methyl-2-oxo-pentanoic acid @ATOM 1 C1 -2.8087 5.5905 0.1715 C.3 1 <0> -0.1440 2 C2 -2.7868 4.0666 0.0374 C.3 1 <0> -0.0927 3 C3 -3.4715 3.6597 -1.2690 C.3 1 <0> -0.1518 4 C4 -1.3375 3.5762 0.0278 C.3 1 <0> -0.1522 5 C5 -1.3171 2.0694 0.0195 C.2 1 <0> 0.3218 6 O1 -2.3548 1.4513 0.0211 O.2 1 <0> -0.4443 7 C6 -0.0162 1.3417 0.0094 C.2 1 <0> 0.4257 8 O2 1.0257 1.9623 0.0028 O.co2 1 <0> -0.6121 9 H1 -2.2796 6.0370 -0.6704 H 1 <0> 0.0534 10 H2 -3.8412 5.9398 0.1783 H 1 <0> 0.0513 11 H3 -2.3209 5.8804 1.1021 H 1 <0> 0.0526 12 H4 -3.3159 3.6201 0.8793 H 1 <0> 0.0714 13 H5 -3.4558 2.5740 -1.3645 H 1 <0> 0.0707 14 H6 -4.5039 4.0090 -1.2622 H 1 <0> 0.0474 15 H7 -2.9424 4.1061 -2.1109 H 1 <0> 0.0479 16 H8 -0.8668 3.9114 0.8439 H 1 <0> 0.0852 17 H9 -0.8329 3.9513 -0.8625 H 1 <0> 0.0935 18 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7239 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 12 1 8 3 13 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 18 1 @MOLECULE ZINC00895087 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1206 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1925 3 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4868 4 O1 1.1912 0.2909 2.0254 O.co2 1 <0> -0.7002 5 O2 0.8604 -1.7014 1.4082 O.co2 1 <0> -0.7097 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0489 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0288 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0489 9 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0549 10 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 1 @MOLECULE ZINC01532553 15 14 0 0 0 SMALL USER_CHARGES 3-methyl-2-oxo-butanoic acid @ATOM 1 C1 -0.7584 2.0096 -1.2292 C.3 1 <0> -0.1327 2 C2 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1366 3 C3 -0.7345 1.9962 1.2691 C.3 1 <0> -0.1388 4 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3265 5 O1 -0.8905 -0.6230 0.5302 O.2 1 <0> -0.4460 6 C5 1.1238 -0.7306 -0.6581 C.2 1 <0> 0.4270 7 O2 2.0200 -0.1091 -1.1885 O.co2 1 <0> -0.6094 8 H1 -0.7731 3.0995 -1.2232 H 1 <0> 0.0600 9 H2 -0.2482 1.6581 -2.1260 H 1 <0> 0.0635 10 H3 -1.7809 1.6323 -1.2215 H 1 <0> 0.0528 11 H4 0.9197 1.8490 0.0032 H 1 <0> 0.0899 12 H5 -0.2073 1.6351 2.1522 H 1 <0> 0.0522 13 H6 -0.7493 3.0861 1.2751 H 1 <0> 0.0557 14 H7 -1.7571 1.6189 1.2768 H 1 <0> 0.0595 15 O3 1.1421 -2.0764 -0.6655 O.co2 1 <0> -0.7237 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 6 1 13 6 7 2 14 6 15 1 @MOLECULE ZINC00056757 33 34 0 0 0 SMALL USER_CHARGES (2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid @ATOM 1 C1 -1.4489 -5.9786 0.9544 C.ar 1 <0> -0.1564 2 C2 -2.4390 -6.9516 0.9319 C.ar 1 <0> -0.1052 3 C3 -3.7158 -6.6648 1.3620 C.ar 1 <0> -0.1407 4 C4 -4.0188 -5.3880 1.8242 C.ar 1 <0> 0.0941 5 C5 -3.0121 -4.4058 1.8450 C.ar 1 <0> -0.0871 6 C6 -1.7246 -4.7182 1.4039 C.ar 1 <0> -0.0545 7 C7 -3.6402 -3.1935 2.3757 C.2 1 <0> -0.1245 8 C8 -4.9214 -3.4975 2.6369 C.2 1 <0> 0.0492 9 N1 -5.1672 -4.8029 2.3086 N.pl3 1 <0> -0.5985 10 H1 -6.0223 -5.2505 2.4059 H 1 <0> 0.4099 11 C9 -2.9730 -1.8599 2.5934 C.3 1 <0> -0.0690 12 C10 -2.9981 -1.0703 1.3101 C.2 1 <0> 0.5199 13 O1 -3.5076 -1.5438 0.3165 O.2 1 <0> -0.5537 14 N2 -2.4544 0.1622 1.2664 N.am 1 <0> -0.6764 15 C11 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1266 16 H2 -2.3667 0.2518 -0.8272 H 1 <0> 0.0851 17 C12 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1496 18 C13 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4633 19 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6323 20 C14 -3.7910 1.6621 -0.0948 C.2 1 <0> 0.4634 21 O3 -4.6207 1.5539 0.7769 O.co2 1 <0> -0.6446 22 H3 -0.4530 -6.2198 0.6132 H 1 <0> 0.1180 23 H4 -2.2059 -7.9432 0.5731 H 1 <0> 0.1170 24 H5 -4.4792 -7.4285 1.3403 H 1 <0> 0.1116 25 H6 -0.9495 -3.9663 1.4182 H 1 <0> 0.1253 26 H7 -5.6505 -2.8127 3.0440 H 1 <0> 0.1686 27 H8 -1.9399 -2.0168 2.9033 H 1 <0> 0.0934 28 H9 -3.5055 -1.3096 3.3691 H 1 <0> 0.0924 29 H10 -2.0469 0.5409 2.0610 H 1 <0> 0.3852 30 H11 -1.3915 2.5607 0.9126 H 1 <0> 0.0582 31 H12 -1.4000 2.5704 -0.8673 H 1 <0> 0.0840 32 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7933 33 O5 -4.0381 2.4346 -1.1643 O.co2 1 <0> -0.7792 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 26 1 17 9 10 1 18 11 12 1 19 11 27 1 20 11 28 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 29 1 25 15 16 1 26 15 17 1 27 15 20 1 28 17 18 1 29 17 30 1 30 17 31 1 31 18 19 2 32 18 32 1 33 20 21 2 34 20 33 1 @MOLECULE ZINC01532540 12 11 0 0 0 SMALL USER_CHARGES 2-oxobutanoic acid @ATOM 1 C1 -2.4788 0.9294 0.0189 C.3 1 <0> -0.1427 2 C2 -1.3295 1.9393 0.0189 C.3 1 <0> -0.1613 3 C3 -0.0143 1.2036 0.0087 C.2 1 <0> 0.3199 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4483 5 C4 1.2663 1.9664 0.0005 C.2 1 <0> 0.4259 6 O2 1.2499 3.1790 0.0072 O.co2 1 <0> -0.6118 7 H1 -2.4168 0.3084 -0.8748 H 1 <0> 0.0551 8 H2 -2.4083 0.2987 0.9051 H 1 <0> 0.0547 9 H3 -3.4301 1.4615 0.0263 H 1 <0> 0.0534 10 H4 -1.3864 2.5090 0.8388 H 1 <0> 0.0853 11 H5 -1.3999 2.5699 -0.8673 H 1 <0> 0.0937 12 O3 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7238 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 5 6 2 11 5 12 1 @MOLECULE ZINC02034635 19 18 0 0 0 SMALL USER_CHARGES hexan-3-one @ATOM 1 C1 3.7711 1.7792 -0.0244 C.3 1 <0> -0.1542 2 C2 2.4566 0.9963 -0.0160 C.3 1 <0> -0.1194 3 C3 1.2804 1.9746 0.0004 C.3 1 <0> -0.1655 4 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3492 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4504 6 C5 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1688 7 C6 -2.4788 0.9291 0.0189 C.3 1 <0> -0.1479 8 H1 3.8118 2.4114 -0.9114 H 1 <0> 0.0549 9 H2 3.8288 2.4018 0.8684 H 1 <0> 0.0552 10 H3 4.6091 1.0823 -0.0361 H 1 <0> 0.0581 11 H4 2.4159 0.3641 0.8710 H 1 <0> 0.0673 12 H5 2.3989 0.3737 -0.9089 H 1 <0> 0.0671 13 H6 1.3178 2.5545 -0.8134 H 1 <0> 0.0889 14 H7 1.3381 2.5972 0.8933 H 1 <0> 0.0976 15 H8 -1.3864 2.5088 0.8388 H 1 <0> 0.0884 16 H9 -1.3999 2.5697 -0.8673 H 1 <0> 0.0974 17 H10 -2.4083 0.2985 0.9051 H 1 <0> 0.0599 18 H11 -3.4301 1.4613 0.0263 H 1 <0> 0.0619 19 H12 -2.4168 0.3082 -0.8748 H 1 <0> 0.0602 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE ZINC00409257 13 13 0 0 0 SMALL USER_CHARGES 2-iodophenol @ATOM 1 C1 0.0178 -2.0737 -1.2075 C.ar 1 <0> -0.0855 2 C2 0.0386 -2.7706 -0.0133 C.ar 1 <0> -0.1255 3 C3 0.0412 -2.0874 1.1886 C.ar 1 <0> -0.0721 4 C4 0.0230 -0.7055 1.1991 C.ar 1 <0> -0.1321 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1374 6 C6 -0.0058 -0.6925 -1.2024 C.ar 1 <0> -0.1412 7 O1 -0.0164 1.3549 0.0095 O.3 1 <0> -0.4874 8 I1 0.0262 0.3293 3.0208 I 1 <0> -0.0285 9 H1 0.0159 -2.6098 -2.1450 H 1 <0> 0.1346 10 H2 0.0525 -3.8505 -0.0195 H 1 <0> 0.1347 11 H3 0.0571 -2.6340 2.1199 H 1 <0> 0.1336 12 H4 -0.0265 -0.1489 -2.1354 H 1 <0> 0.1376 13 H5 0.8616 1.7602 0.0033 H 1 <0> 0.3946 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 @MOLECULE ZINC00056756 33 34 0 0 0 SMALL USER_CHARGES (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid @ATOM 1 C1 8.8891 5.5934 2.6647 C.ar 1 <0> -0.1567 2 C2 10.1189 5.0138 2.3836 C.ar 1 <0> -0.1053 3 C3 10.2148 3.6675 2.1088 C.ar 1 <0> -0.1407 4 C4 9.0692 2.8782 2.1123 C.ar 1 <0> 0.0941 5 C5 7.8255 3.4702 2.3977 C.ar 1 <0> -0.0869 6 C6 7.7513 4.8371 2.6731 C.ar 1 <0> -0.0536 7 C7 6.8371 2.3916 2.3235 C.2 1 <0> -0.1246 8 C8 7.5050 1.2676 2.0191 C.2 1 <0> 0.0491 9 N1 8.8391 1.5400 1.8838 N.pl3 1 <0> -0.5985 10 H1 9.5216 0.8871 1.6631 H 1 <0> 0.4099 11 C9 5.3529 2.5183 2.5519 C.3 1 <0> -0.0691 12 C10 4.6829 2.9497 1.2728 C.2 1 <0> 0.5199 13 O1 5.3453 3.1359 0.2741 O.2 1 <0> -0.5537 14 N2 3.3475 3.1286 1.2388 N.am 1 <0> -0.6764 15 C11 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1264 16 H2 3.2098 3.0974 -0.8538 H 1 <0> 0.0846 17 C12 1.2350 3.0943 0.0069 C.3 1 <0> -0.1496 18 C13 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4638 19 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6339 20 C14 2.7550 5.0494 -0.1210 C.2 1 <0> 0.4631 21 O3 3.2865 5.7021 0.7458 O.co2 1 <0> -0.6425 22 H3 8.8312 6.6506 2.8777 H 1 <0> 0.1176 23 H4 11.0095 5.6249 2.3800 H 1 <0> 0.1170 24 H5 11.1762 3.2261 1.8910 H 1 <0> 0.1117 25 H6 6.7980 5.2948 2.8924 H 1 <0> 0.1243 26 H7 7.0557 0.2931 1.8971 H 1 <0> 0.1693 27 H8 5.1669 3.2609 3.3279 H 1 <0> 0.0921 28 H9 4.9501 1.5555 2.8663 H 1 <0> 0.0938 29 H10 2.8177 2.9798 2.0375 H 1 <0> 0.3852 30 H11 0.7272 3.4820 -0.8762 H 1 <0> 0.0841 31 H12 0.7441 3.4725 0.9036 H 1 <0> 0.0586 32 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7932 33 O5 2.2169 5.6615 -1.1875 O.co2 1 <0> -0.7797 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 26 1 17 9 10 1 18 11 12 1 19 11 27 1 20 11 28 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 29 1 25 15 16 1 26 15 17 1 27 15 20 1 28 17 18 1 29 17 30 1 30 17 31 1 31 18 19 2 32 18 32 1 33 20 21 2 34 20 33 1 @MOLECULE ZINC02034597 19 18 0 0 0 SMALL USER_CHARGES hexan-2-one @ATOM 1 C1 -4.9634 0.6661 0.0292 C.3 1 <0> -0.1544 2 C2 -3.8141 1.6761 0.0292 C.3 1 <0> -0.1254 3 C3 -2.4788 0.9291 0.0189 C.3 1 <0> -0.1160 4 C4 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1659 5 C5 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3492 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4566 7 C6 1.2804 1.9746 0.0004 C.3 1 <0> -0.1984 8 H1 -5.9146 1.1982 0.0366 H 1 <0> 0.0550 9 H2 -4.9014 0.0451 -0.8645 H 1 <0> 0.0547 10 H3 -4.8929 0.0355 0.9155 H 1 <0> 0.0545 11 H4 -3.8761 2.2970 0.9229 H 1 <0> 0.0619 12 H5 -3.8845 2.3067 -0.8570 H 1 <0> 0.0623 13 H6 -2.4168 0.3082 -0.8748 H 1 <0> 0.0677 14 H7 -2.4083 0.2985 0.9051 H 1 <0> 0.0674 15 H8 -1.3864 2.5088 0.8388 H 1 <0> 0.0891 16 H9 -1.3999 2.5697 -0.8673 H 1 <0> 0.0983 17 H10 2.0492 1.3352 -0.0104 H 1 <0> 0.0720 18 H11 1.3211 2.6067 -0.8866 H 1 <0> 0.0925 19 H12 1.3381 2.5972 0.8933 H 1 <0> 0.0921 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 2 15 5 7 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE ZINC00163290 18 18 0 0 0 SMALL USER_CHARGES 1,3-dimethylpyrimidine-2,4-dione @ATOM 1 C1 2.4231 4.2116 0.0011 C.3 1 <0> 0.0769 2 N1 1.1469 3.4923 0.0094 N.am 1 <0> -0.5390 3 C2 -0.0271 4.1950 0.0244 C.2 1 <0> 0.1728 4 C3 -1.2033 3.5320 0.0325 C.2 1 <0> -0.2953 5 C4 -1.1961 2.1163 0.0192 C.2 1 <0> 0.5440 6 O1 -2.2442 1.4963 0.0205 O.2 1 <0> -0.5133 7 N2 -0.0178 1.4608 0.0101 N.am 1 <0> -0.5575 8 C5 1.1402 2.1469 0.0027 C.2 1 <0> 0.6903 9 O2 2.1950 1.5423 -0.0106 O.2 1 <0> -0.5372 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0779 11 H1 2.7300 4.3952 -1.0286 H 1 <0> 0.0781 12 H2 2.3075 5.1627 0.5208 H 1 <0> 0.0920 13 H3 3.1814 3.6121 0.5049 H 1 <0> 0.0960 14 H4 -0.0130 5.2749 0.0293 H 1 <0> 0.1806 15 H5 -2.1372 4.0743 0.0440 H 1 <0> 0.1730 16 H6 0.0168 -0.3729 1.0276 H 1 <0> 0.0746 17 H7 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0943 18 H8 0.8920 -0.3525 -0.5222 H 1 <0> 0.0917 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 8 am 6 2 3 1 7 3 4 2 8 3 14 1 9 4 5 1 10 4 15 1 11 5 6 2 12 5 7 am 13 7 8 am 14 7 10 1 15 8 9 2 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE ZINC04175470 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1524 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0449 3 C3 -1.4333 -0.5334 0.0121 C.3 1 <0> -0.1047 4 C4 -2.1497 -0.0396 1.2707 C.3 1 <0> -0.1545 5 C5 -1.4106 -0.5468 2.5106 C.3 1 <0> 0.1053 6 H1 -1.9212 -0.1952 3.4072 H 1 <0> 0.0505 7 C6 0.0249 -0.0176 2.5006 C.3 1 <0> -0.1100 8 C7 0.7421 -0.5107 1.2416 C.3 1 <0> -0.0680 9 H2 0.7582 -1.6005 1.2353 H 1 <0> 0.0770 10 C8 2.1766 0.0219 1.2302 C.3 1 <0> -0.1178 11 C9 2.8936 -0.4710 -0.0280 C.3 1 <0> -0.1126 12 C10 2.1523 0.0310 -1.2692 C.3 1 <0> -0.0708 13 H3 2.1222 1.1202 -1.2397 H 1 <0> 0.0708 14 C11 0.7188 -0.4974 -1.2568 C.3 1 <0> -0.0663 15 H4 0.7296 -1.5872 -1.2692 H 1 <0> 0.0710 16 C12 -0.0072 0.0390 -2.4951 C.3 1 <0> -0.1158 17 C13 0.6782 -0.5185 -3.7397 C.3 1 <0> -0.1101 18 C14 2.1299 -0.0405 -3.8196 C.3 1 <0> -0.0423 19 C15 2.8737 -0.3977 -2.5237 C.3 1 <0> -0.0714 20 H5 3.8551 0.0759 -2.5521 H 1 <0> 0.0684 21 C16 3.0656 -1.9235 -2.6040 C.3 1 <0> -0.1157 22 C17 3.3819 -2.1687 -4.0973 C.3 1 <0> -0.1589 23 C18 2.8349 -0.9316 -4.8768 C.3 1 <0> 0.1002 24 H6 2.1116 -1.2822 -5.6130 H 1 <0> 0.0523 25 O1 3.8763 -0.1964 -5.5224 O.3 1 <0> -0.5578 26 C19 2.2151 1.4440 -4.1801 C.3 1 <0> -0.1232 27 O2 -1.3916 -1.9757 2.5026 O.3 1 <0> -0.5630 28 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0603 29 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0554 30 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0559 31 H10 -1.9600 -0.1722 -0.8712 H 1 <0> 0.0628 32 H11 -1.4187 -1.6233 0.0062 H 1 <0> 0.0663 33 H12 -2.1639 1.0503 1.2767 H 1 <0> 0.0733 34 H13 -3.1725 -0.4163 1.2780 H 1 <0> 0.0611 35 H14 0.0102 1.0723 2.5074 H 1 <0> 0.0762 36 H15 0.5515 -0.3792 3.3837 H 1 <0> 0.0661 37 H16 2.1596 1.1117 1.2353 H 1 <0> 0.0633 38 H17 2.7045 -0.3374 2.1136 H 1 <0> 0.0595 39 H18 3.9151 -0.0907 -0.0364 H 1 <0> 0.0592 40 H19 2.9120 -1.5609 -0.0320 H 1 <0> 0.0621 41 H20 -1.0488 -0.2815 -2.4763 H 1 <0> 0.0650 42 H21 0.0435 1.1278 -2.5062 H 1 <0> 0.0677 43 H22 0.6607 -1.6077 -3.7014 H 1 <0> 0.0626 44 H23 0.1405 -0.1827 -4.6263 H 1 <0> 0.0595 45 H24 3.9002 -2.2389 -1.9780 H 1 <0> 0.0663 46 H25 2.1508 -2.4411 -2.3154 H 1 <0> 0.0692 47 H26 4.4603 -2.2217 -4.2467 H 1 <0> 0.0676 48 H27 2.9123 -3.0938 -4.4315 H 1 <0> 0.0687 49 H28 4.3548 -0.7003 -6.1949 H 1 <0> 0.3743 50 H29 1.7113 2.0334 -3.4141 H 1 <0> 0.0524 51 H30 3.2613 1.7439 -4.2398 H 1 <0> 0.0625 52 H31 1.7334 1.6122 -5.1434 H 1 <0> 0.0531 53 H32 -2.2696 -2.3807 2.5082 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC02508246 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0473 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0837 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1176 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0480 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1251 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0411 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1392 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.3295 9 O1 -3.3539 -2.9406 -1.0101 O.2 1 <0> -0.4145 10 C6 -3.6104 -2.6188 1.3093 C.3 1 <0> 0.0252 11 O2 -4.9191 -3.1371 1.0625 O.3 1 <0> -0.5535 12 O3 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5141 13 O4 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5478 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5264 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5648 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0556 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0555 18 H6 -3.0919 -3.2641 2.0185 H 1 <0> 0.0837 19 H7 -3.6898 -1.6137 1.7235 H 1 <0> 0.0833 20 H8 -5.4738 -3.1969 1.8522 H 1 <0> 0.3877 21 H9 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3748 22 H10 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3762 23 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3650 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC01532222 41 40 0 0 0 SMALL USER_CHARGES (2R)-2-[[(2R)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid @ATOM 1 C1 -2.9559 3.7201 4.6919 C.3 1 <0> -0.1638 2 C2 -4.0431 3.0491 3.8501 C.3 1 <0> -0.1006 3 C3 -5.1063 4.0825 3.4726 C.3 1 <0> -0.1535 4 C4 -3.4193 2.4712 2.5782 C.3 1 <0> -0.1389 5 C5 -2.4466 1.3505 2.9510 C.3 1 <0> 0.0120 6 H1 -1.7122 1.7285 3.6622 H 1 <0> 0.1571 7 C6 -1.7412 0.8645 1.7111 C.2 1 <0> 0.5003 8 O1 -2.1119 -0.1509 1.1612 O.2 1 <0> -0.5325 9 N1 -0.6984 1.5583 1.2133 N.am 1 <0> -0.6644 10 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0966 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1004 12 C8 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1098 13 C9 2.1988 1.0094 1.1682 C.3 1 <0> -0.0937 14 C10 2.3236 -0.5025 0.9693 C.3 1 <0> -0.1506 15 C11 3.5947 1.6324 1.2318 C.3 1 <0> -0.1487 16 C12 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4567 17 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6330 18 H3 -3.4003 4.1318 5.5981 H 1 <0> 0.0688 19 H4 -2.1984 2.9839 4.9609 H 1 <0> 0.0523 20 H5 -2.4944 4.5227 4.1166 H 1 <0> 0.0715 21 H6 -4.5046 2.2465 4.4255 H 1 <0> 0.0627 22 H7 -5.8809 3.6044 2.8729 H 1 <0> 0.0625 23 H8 -5.5507 4.4942 4.3787 H 1 <0> 0.0651 24 H9 -4.6448 4.8850 2.8972 H 1 <0> 0.0677 25 H10 -2.8819 3.2571 2.0476 H 1 <0> 0.1224 26 H11 -4.2052 2.0718 1.9371 H 1 <0> 0.1002 27 H12 -0.4019 2.3704 1.6532 H 1 <0> 0.3995 28 H13 1.9050 1.3387 -0.9404 H 1 <0> 0.0954 29 H14 1.4101 2.7011 0.0927 H 1 <0> 0.0649 30 H15 1.6682 1.2108 2.0988 H 1 <0> 0.0592 31 H16 2.8765 -0.9343 1.8036 H 1 <0> 0.0503 32 H17 1.3291 -0.9464 0.9240 H 1 <0> 0.0537 33 H18 2.8542 -0.7040 0.0387 H 1 <0> 0.0608 34 H19 3.5058 2.7095 1.3735 H 1 <0> 0.0538 35 H20 4.1476 1.2006 2.0661 H 1 <0> 0.0522 36 H21 4.1253 1.4309 0.3012 H 1 <0> 0.0589 37 H22 -3.8777 -0.1291 2.9188 H 1 <0> 0.4438 38 H23 -2.5630 -0.4867 3.8726 H 1 <0> 0.4388 39 O3 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7468 40 N2 -3.2008 0.2511 3.5784 N.4 1 <0> -0.6284 41 H24 -3.6997 0.6102 4.4007 H 1 <0> 0.4369 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 40 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 27 1 21 10 11 1 22 10 12 1 23 10 16 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 15 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 2 37 16 39 1 38 37 40 1 39 38 40 1 40 40 41 1 @MOLECULE ZINC00895261 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3283 0.0093 C.2 1 <0> -0.2207 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1118 3 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1422 4 C4 -1.6743 -1.1311 -1.4035 C.2 1 <0> 0.5065 5 O1 -0.9612 -0.7901 -2.3317 O.co2 1 <0> -0.6877 6 O2 -2.6964 -1.7600 -1.6191 O.co2 1 <0> -0.7291 7 C5 1.2823 -0.7202 -0.0141 C.2 1 <0> 0.5249 8 O3 2.3337 -0.0940 -0.0207 O.co2 1 <0> -0.7154 9 O4 1.2989 -1.9438 -0.0208 O.co2 1 <0> -0.6946 10 H1 0.9119 1.8810 0.0035 H 1 <0> 0.0907 11 H2 -0.9585 1.8555 0.0167 H 1 <0> 0.0691 12 H3 -1.1684 -1.6876 0.5936 H 1 <0> 0.0660 13 H4 -2.0772 -0.1633 0.4553 H 1 <0> 0.0444 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 12 1 8 3 13 1 9 4 5 2 10 4 6 1 11 7 8 2 12 7 9 1 @MOLECULE ZINC01532221 41 40 0 0 0 SMALL USER_CHARGES (2R)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid @ATOM 1 C1 0.9182 3.8104 -1.7176 C.3 1 <0> -0.1630 2 C2 -0.5504 3.5859 -1.3523 C.3 1 <0> -0.1095 3 C3 -1.4443 4.2380 -2.4090 C.3 1 <0> -0.1471 4 C4 -0.8384 2.0843 -1.2969 C.3 1 <0> -0.1296 5 C5 -0.0479 1.4554 -0.1478 C.3 1 <0> 0.0060 6 H1 1.0073 1.7086 -0.2514 H 1 <0> 0.1588 7 C6 -0.5646 1.9836 1.1656 C.2 1 <0> 0.4998 8 O1 -1.3323 1.3174 1.8273 O.2 1 <0> -0.5328 9 N1 -0.1736 3.1963 1.6050 N.am 1 <0> -0.6639 10 C7 -0.6759 3.7097 2.8818 C.3 1 <0> 0.0952 11 H2 -1.7051 3.3810 3.0260 H 1 <0> 0.1015 12 C8 -0.6257 5.2389 2.8718 C.3 1 <0> -0.1105 13 C9 -1.5912 5.7740 1.8123 C.3 1 <0> -0.0955 14 C10 -3.0267 5.4187 2.2046 C.3 1 <0> -0.1505 15 C11 -1.4503 7.2944 1.7154 C.3 1 <0> -0.1483 16 C12 0.1807 3.1863 4.0057 C.2 1 <0> 0.4581 17 O2 1.1150 2.4590 3.7649 O.co2 1 <0> -0.6372 18 H3 1.1015 4.8771 -1.8468 H 1 <0> 0.0724 19 H4 1.5539 3.4265 -0.9198 H 1 <0> 0.0555 20 H5 1.1455 3.2876 -2.6467 H 1 <0> 0.0637 21 H6 -0.7548 4.0312 -0.3786 H 1 <0> 0.0911 22 H7 -2.4906 4.0781 -2.1487 H 1 <0> 0.0600 23 H8 -1.2392 5.3078 -2.4484 H 1 <0> 0.0675 24 H9 -1.2400 3.7927 -3.3827 H 1 <0> 0.0591 25 H10 -0.5408 1.6223 -2.2382 H 1 <0> 0.0980 26 H11 -1.9044 1.9245 -1.1347 H 1 <0> 0.0950 27 H12 0.4404 3.7291 1.0758 H 1 <0> 0.3995 28 H13 -0.9150 5.6183 3.8518 H 1 <0> 0.0959 29 H14 0.3873 5.5676 2.6394 H 1 <0> 0.0644 30 H15 -1.3566 5.3251 0.8471 H 1 <0> 0.0611 31 H16 -3.2613 5.8676 3.1698 H 1 <0> 0.0605 32 H17 -3.7145 5.7999 1.4499 H 1 <0> 0.0510 33 H18 -3.1270 4.3356 2.2737 H 1 <0> 0.0542 34 H19 -0.4276 7.5475 1.4359 H 1 <0> 0.0535 35 H20 -2.1382 7.6756 0.9606 H 1 <0> 0.0527 36 H21 -1.6849 7.7433 2.6806 H 1 <0> 0.0588 37 H22 -1.1657 -0.2682 -0.0128 H 1 <0> 0.4416 38 H23 0.1195 -0.3815 -1.0623 H 1 <0> 0.4375 39 O3 -0.0941 3.5281 5.2743 O.co2 1 <0> -0.7448 40 N2 -0.1920 -0.0110 -0.1660 N.4 1 <0> -0.6272 41 H24 0.3831 -0.4160 0.5820 H 1 <0> 0.4476 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 40 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 27 1 21 10 11 1 22 10 12 1 23 10 16 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 15 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 2 37 16 39 1 38 37 40 1 39 38 40 1 40 40 41 1 @MOLECULE ZINC04175472 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5211 0.0104 C.3 1 <0> -0.1514 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0345 3 C3 -1.4345 -0.5175 0.1918 C.3 1 <0> -0.1067 4 C4 -2.0070 -0.0371 1.5214 C.3 1 <0> -0.1493 5 C5 -1.1361 -0.5002 2.6870 C.3 1 <0> 0.1068 6 H1 -1.5329 -0.0876 3.6183 H 1 <0> 0.0492 7 C6 0.3032 -0.0183 2.5003 C.3 1 <0> -0.1063 8 C7 0.8456 -0.5254 1.1698 C.3 1 <0> -0.0698 9 H2 0.7927 -1.6232 1.1654 H 1 <0> 0.0734 10 C8 2.3035 -0.1140 0.9812 C.3 1 <0> -0.1146 11 C9 2.8431 -0.7986 -0.2776 C.3 1 <0> -0.1153 12 C10 2.0406 -0.3641 -1.5031 C.3 1 <0> -0.0656 13 H3 2.3466 -1.0367 -2.3346 H 1 <0> 0.0596 14 C11 0.5536 -0.5640 -1.3008 C.3 1 <0> -0.0599 15 H4 0.4086 -1.6760 -1.2244 H 1 <0> 0.0536 16 C12 -0.2434 -0.1351 -2.5208 C.3 1 <0> -0.1082 17 C13 0.1317 1.2328 -3.0524 C.3 1 <0> -0.1038 18 C14 1.6128 1.4889 -3.1552 C.3 1 <0> -0.0415 19 C15 2.4180 1.0522 -1.9212 C.3 1 <0> -0.0687 20 H5 2.3433 1.7699 -1.1027 H 1 <0> 0.0900 21 C16 3.8700 0.9913 -2.4827 C.3 1 <0> -0.1245 22 C17 3.7107 0.4736 -3.9264 C.3 1 <0> -0.1562 23 C18 2.2535 0.7522 -4.3405 C.3 1 <0> 0.1094 24 H6 1.7278 -0.1819 -4.5327 H 1 <0> 0.0563 25 O1 2.2223 1.5828 -5.5036 O.3 1 <0> -0.5614 26 C19 1.8232 2.9964 -3.3612 C.3 1 <0> -0.1323 27 O2 -1.1563 -1.9273 2.7641 O.3 1 <0> -0.5645 28 H7 0.9872 1.8992 -0.1728 H 1 <0> 0.0626 29 H8 -0.6893 1.8797 -0.7704 H 1 <0> 0.0574 30 H9 -0.3685 1.8744 0.9804 H 1 <0> 0.0531 31 H10 -2.0555 -0.1443 -0.6244 H 1 <0> 0.0613 32 H11 -1.4256 -1.6076 0.1658 H 1 <0> 0.0639 33 H12 -2.1045 1.0460 1.5343 H 1 <0> 0.0729 34 H13 -3.0122 -0.4651 1.6452 H 1 <0> 0.0576 35 H14 0.3469 1.0651 2.5589 H 1 <0> 0.0772 36 H15 0.9161 -0.4276 3.3137 H 1 <0> 0.0643 37 H16 2.3991 0.9622 0.8881 H 1 <0> 0.0652 38 H17 2.8857 -0.4483 1.8444 H 1 <0> 0.0566 39 H18 3.8939 -0.5379 -0.4048 H 1 <0> 0.0646 40 H19 2.7638 -1.8823 -0.1566 H 1 <0> 0.0589 41 H20 -0.0971 -0.8819 -3.3184 H 1 <0> 0.0521 42 H21 -1.3158 -0.1489 -2.2823 H 1 <0> 0.0650 43 H22 -0.2881 1.3246 -4.0722 H 1 <0> 0.0545 44 H23 -0.3406 2.0224 -2.4704 H 1 <0> 0.0686 45 H24 4.3249 1.9829 -2.4779 H 1 <0> 0.0647 46 H25 4.4823 0.3039 -1.8982 H 1 <0> 0.0687 47 H26 4.3948 1.0057 -4.5905 H 1 <0> 0.0703 48 H27 3.9164 -0.5960 -3.9673 H 1 <0> 0.0650 49 H28 2.6126 1.1750 -6.2888 H 1 <0> 0.3738 50 H29 1.4170 3.5399 -2.5081 H 1 <0> 0.0472 51 H30 2.8892 3.2056 -3.4511 H 1 <0> 0.0539 52 H31 1.3128 3.3136 -4.2705 H 1 <0> 0.0620 53 H32 -2.0373 -2.3013 2.9018 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC04353180 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0450 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0823 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1056 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0572 5 H2 -2.0289 -0.1745 -0.6956 H 1 <0> 0.1063 6 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0596 7 H3 -0.8035 -2.4239 0.9643 H 1 <0> 0.1082 8 C5 -2.8346 -2.5943 0.2667 C.3 1 <0> 0.0409 9 H4 -3.4369 -2.2345 -0.5675 H 1 <0> 0.1289 10 C6 -2.8141 -4.1011 0.2584 C.2 1 <0> 0.3276 11 O1 -2.9777 -4.7128 1.2866 O.2 1 <0> -0.4209 12 C7 -2.5896 -4.8445 -1.0331 C.3 1 <0> 0.0210 13 O2 -2.6134 -6.2513 -0.7833 O.3 1 <0> -0.5567 14 O3 -3.3987 -2.1323 1.4956 O.3 1 <0> -0.5172 15 O4 -0.8418 -2.5261 -1.0989 O.3 1 <0> -0.5267 16 O5 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5306 17 O6 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5288 18 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5656 19 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0479 20 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0634 21 H7 -3.3771 -4.5880 -1.7417 H 1 <0> 0.0787 22 H8 -1.6215 -4.5658 -1.4492 H 1 <0> 0.1008 23 H9 -2.4752 -6.7933 -1.5721 H 1 <0> 0.3871 24 H10 -2.9129 -2.4154 2.2824 H 1 <0> 0.3814 25 H11 -1.3276 -2.2430 -1.8856 H 1 <0> 0.3760 26 H12 -1.5049 -0.3554 2.1543 H 1 <0> 0.3775 27 H13 0.0804 -0.1829 -2.0137 H 1 <0> 0.3691 28 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 2 18 10 12 1 19 12 13 1 20 12 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 @MOLECULE ZINC00895337 19 18 0 0 0 SMALL USER_CHARGES 2-ethyl-2-hydroxy-3-oxo-butanoic acid @ATOM 1 C1 -0.0412 1.4382 -2.4885 C.3 1 <0> -0.1557 2 C2 -0.7573 1.9316 -1.2297 C.3 1 <0> -0.1277 3 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0434 4 C4 1.3965 1.9464 -0.0008 C.2 1 <0> 0.3878 5 O1 1.6722 2.9559 0.6019 O.2 1 <0> -0.4464 6 C5 2.4662 1.2083 -0.7636 C.3 1 <0> -0.1907 7 C6 -0.7227 1.9108 1.2498 C.2 1 <0> 0.4533 8 O2 -1.3985 2.9115 1.2073 O.co2 1 <0> -0.6223 9 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5407 10 H1 0.9814 1.8155 -2.4962 H 1 <0> 0.0529 11 H2 -0.0264 0.3483 -2.4944 H 1 <0> 0.0620 12 H3 -0.5683 1.7993 -3.3715 H 1 <0> 0.0511 13 H4 -1.7799 1.5543 -1.2219 H 1 <0> 0.0711 14 H5 -0.7721 3.0215 -1.2237 H 1 <0> 0.0782 15 H6 2.5083 1.5566 -1.7001 H 1 <0> 0.0830 16 H7 3.4295 1.3589 -0.2763 H 1 <0> 0.0763 17 H8 2.2308 0.1441 -0.7819 H 1 <0> 0.0945 18 H9 -0.8759 -0.4094 0.0082 H 1 <0> 0.3767 19 O4 -0.6002 1.2320 2.4013 O.co2 1 <0> -0.7470 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 7 1 10 3 9 1 11 4 5 2 12 4 6 1 13 6 15 1 14 6 16 1 15 6 17 1 16 7 8 2 17 7 19 1 18 9 18 1 @MOLECULE ZINC01532220 41 40 0 0 0 SMALL USER_CHARGES (2S)-2-[[(2R)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid @ATOM 1 C1 2.4051 -0.3822 0.9924 C.3 1 <0> -0.1654 2 C2 2.1627 1.1086 1.2367 C.3 1 <0> -0.1018 3 C3 3.5061 1.8304 1.3593 C.3 1 <0> -0.1527 4 C4 1.3734 1.6956 0.0648 C.3 1 <0> -0.1384 5 C5 -0.0256 1.0771 0.0314 C.3 1 <0> 0.0107 6 H1 0.0581 -0.0088 -0.0109 H 1 <0> 0.1599 7 C6 -0.7646 1.5717 -1.1854 C.2 1 <0> 0.5013 8 O1 -1.5731 2.4696 -1.0804 O.2 1 <0> -0.5325 9 N1 -0.5269 1.0163 -2.3901 N.am 1 <0> -0.6642 10 C7 -1.2453 1.4971 -3.5729 C.3 1 <0> 0.0968 11 H2 -1.4070 2.5717 -3.4879 H 1 <0> 0.1011 12 C8 -0.4183 1.2034 -4.8262 C.3 1 <0> -0.1099 13 C9 0.8786 2.0140 -4.7831 C.3 1 <0> -0.0936 14 C10 1.7612 1.6278 -5.9717 C.3 1 <0> -0.1485 15 C11 0.5499 3.5065 -4.8556 C.3 1 <0> -0.1506 16 C12 -2.5751 0.7953 -3.6727 C.2 1 <0> 0.4578 17 O2 -2.8905 -0.0225 -2.8412 O.co2 1 <0> -0.6370 18 H3 2.9727 -0.5118 0.0709 H 1 <0> 0.0706 19 H4 2.9674 -0.8005 1.8273 H 1 <0> 0.0697 20 H5 1.4480 -0.8965 0.9051 H 1 <0> 0.0559 21 H6 1.5951 1.2382 2.1582 H 1 <0> 0.0649 22 H7 4.0713 1.4074 2.1898 H 1 <0> 0.0665 23 H8 4.0707 1.7067 0.4352 H 1 <0> 0.0659 24 H9 3.3334 2.8913 1.5403 H 1 <0> 0.0613 25 H10 1.8908 1.4745 -0.8688 H 1 <0> 0.1165 26 H11 1.2904 2.7755 0.1873 H 1 <0> 0.0977 27 H12 0.1198 0.2982 -2.4741 H 1 <0> 0.3997 28 H13 -0.1811 0.1402 -4.8642 H 1 <0> 0.0647 29 H14 -0.9902 1.4799 -5.7120 H 1 <0> 0.0953 30 H15 1.4080 1.8033 -3.8538 H 1 <0> 0.0597 31 H16 1.2319 1.8385 -6.9009 H 1 <0> 0.0587 32 H17 2.6852 2.2053 -5.9409 H 1 <0> 0.0524 33 H18 1.9954 0.5645 -5.9200 H 1 <0> 0.0535 34 H19 1.4738 4.0840 -4.8248 H 1 <0> 0.0507 35 H20 0.0205 3.7172 -5.7848 H 1 <0> 0.0603 36 H21 -0.0789 3.7816 -4.0088 H 1 <0> 0.0542 37 H22 -0.8525 2.4677 1.3046 H 1 <0> 0.4412 38 H23 -1.6650 1.0169 1.2753 H 1 <0> 0.4449 39 O3 -3.4093 1.0789 -4.6854 O.co2 1 <0> -0.7453 40 N2 -0.7458 1.4556 1.2600 N.4 1 <0> -0.6278 41 H24 -0.2098 1.1390 2.0765 H 1 <0> 0.4361 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 40 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 27 1 21 10 11 1 22 10 12 1 23 10 16 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 15 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 2 37 16 39 1 38 37 40 1 39 38 40 1 40 40 41 1 @MOLECULE ZINC01532219 41 40 0 0 0 SMALL USER_CHARGES (2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid @ATOM 1 C1 -0.9869 -4.7688 2.6899 C.3 1 <0> -0.1536 2 C2 -0.0795 -4.2300 1.5821 C.3 1 <0> -0.1005 3 C3 -0.6465 -4.6304 0.2186 C.3 1 <0> -0.1633 4 C4 -0.0092 -2.7046 1.6772 C.3 1 <0> -0.1354 5 C5 0.9940 -2.1753 0.6504 C.3 1 <0> 0.0123 6 H1 0.7235 -2.5369 -0.3417 H 1 <0> 0.1571 7 C6 0.9736 -0.6685 0.6587 C.2 1 <0> 0.4974 8 O1 1.8314 -0.0536 1.2563 O.2 1 <0> -0.5332 9 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6640 10 C7 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0963 11 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1005 12 C8 -0.7578 1.9676 -1.2295 C.3 1 <0> -0.1099 13 C9 0.0259 1.5803 -2.4852 C.3 1 <0> -0.0937 14 C10 -0.7739 1.9765 -3.7279 C.3 1 <0> -0.1487 15 C11 1.3716 2.3083 -2.4913 C.3 1 <0> -0.1505 16 C12 -0.7232 1.9468 1.2500 C.2 1 <0> 0.4567 17 O2 -1.1640 1.1512 2.0453 O.co2 1 <0> -0.6328 18 H3 -1.9872 -4.3511 2.5755 H 1 <0> 0.0672 19 H4 -1.0370 -5.8555 2.6221 H 1 <0> 0.0647 20 H5 -0.5830 -4.4836 3.6613 H 1 <0> 0.0622 21 H6 0.9208 -4.6477 1.6964 H 1 <0> 0.0635 22 H7 -1.6468 -4.2127 0.1042 H 1 <0> 0.0709 23 H8 -0.0001 -4.2465 -0.5707 H 1 <0> 0.0519 24 H9 -0.6966 -5.7171 0.1508 H 1 <0> 0.0684 25 H10 0.3104 -2.4174 2.6789 H 1 <0> 0.0996 26 H11 -0.9934 -2.2822 1.4748 H 1 <0> 0.1223 27 H12 -0.6840 -0.4958 -0.4759 H 1 <0> 0.3997 28 H13 -1.7507 1.5197 -1.2683 H 1 <0> 0.0649 29 H14 -0.8503 3.0525 -1.1791 H 1 <0> 0.0954 30 H15 0.1952 0.5036 -2.4901 H 1 <0> 0.0592 31 H16 -0.9433 3.0532 -3.7229 H 1 <0> 0.0589 32 H17 -0.2156 1.7006 -4.6225 H 1 <0> 0.0523 33 H18 -1.7326 1.4579 -3.7235 H 1 <0> 0.0538 34 H19 1.9414 2.0261 -1.6059 H 1 <0> 0.0537 35 H20 1.9299 2.0324 -3.3858 H 1 <0> 0.0504 36 H21 1.2022 3.3851 -2.4863 H 1 <0> 0.0608 37 H22 2.6158 -2.3264 1.9095 H 1 <0> 0.4438 38 H23 2.3983 -3.6542 0.9320 H 1 <0> 0.4355 39 O3 -0.8617 3.2635 1.4708 O.co2 1 <0> -0.7468 40 N2 2.3550 -2.6374 0.9752 N.4 1 <0> -0.6282 41 H24 3.0161 -2.2447 0.2947 H 1 <0> 0.4415 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 7 1 16 5 40 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 27 1 21 10 11 1 22 10 12 1 23 10 16 1 24 12 13 1 25 12 28 1 26 12 29 1 27 13 14 1 28 13 15 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 2 37 16 39 1 38 37 40 1 39 38 40 1 40 40 41 1 @MOLECULE ZINC00170331 24 24 0 0 0 SMALL USER_CHARGES 3-amino-3-(4-hydroxyphenyl)-propanoic acid @ATOM 1 C1 -1.1083 -0.7117 0.4240 C.ar 1 <0> -0.1053 2 C2 -1.0941 -2.0930 0.4120 C.ar 1 <0> -0.1356 3 C3 0.0397 -2.7702 -0.0128 C.ar 1 <0> 0.1266 4 C4 1.1546 -2.0579 -0.4303 C.ar 1 <0> -0.1361 5 C5 1.1332 -0.6766 -0.4222 C.ar 1 <0> -0.0722 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1420 7 C7 -0.0184 1.5028 0.0103 C.3 1 <0> 0.1066 8 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1458 9 C8 -0.7584 2.0096 -1.2292 C.3 1 <0> -0.1809 10 C9 -0.6730 3.5131 -1.2854 C.2 1 <0> 0.4524 11 O1 -0.0810 4.1173 -0.4226 O.co2 1 <0> -0.6487 12 O2 0.0585 -4.1290 -0.0194 O.3 1 <0> -0.4960 13 H2 -1.9889 -0.1840 0.7594 H 1 <0> 0.1258 14 H3 -1.9632 -2.6453 0.7378 H 1 <0> 0.1381 15 H4 2.0384 -2.5828 -0.7617 H 1 <0> 0.1397 16 H5 2.0008 -0.1216 -0.7471 H 1 <0> 0.1395 17 H6 -0.3015 1.5861 -2.1236 H 1 <0> 0.1137 18 H7 -1.8041 1.7067 -1.1772 H 1 <0> 0.0907 19 H8 -0.6766 2.9832 1.2805 H 1 <0> 0.4489 20 H9 -1.6566 1.6399 1.2495 H 1 <0> 0.4212 21 H10 0.3736 -4.5221 0.8060 H 1 <0> 0.3982 22 O3 -1.2546 4.1811 -2.2940 O.co2 1 <0> -0.7227 23 N1 -0.6915 1.9656 1.2366 N.4 1 <0> -0.6354 24 H11 -0.1995 1.5878 2.0548 H 1 <0> 0.4279 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 23 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 11 2 20 10 22 1 21 12 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC04658561 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0453 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.4869 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0849 4 C3 -1.3556 -2.0194 0.0042 C.2 1 <0> 0.4816 5 O1 -0.2916 -2.6145 -0.0092 O.co2 1 <0> -0.6770 6 O2 -2.4031 -2.6433 0.0108 O.co2 1 <0> -0.6403 7 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1161 8 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1147 9 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1147 10 H4 0.4744 -0.3295 -0.8281 H 1 <0> 0.4288 11 H5 -1.8863 -0.1610 0.9092 H 1 <0> 0.1249 12 H6 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1249 13 H7 0.4901 -0.3383 0.8195 H 1 <0> 0.4288 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 13 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 2 12 4 6 1 @MOLECULE ZINC00895296 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0242 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0935 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0243 4 H2 1.9756 1.1836 0.8314 H 1 <0> 0.0935 5 C3 2.0895 1.2328 -1.2990 C.2 1 <0> 0.4855 6 O1 2.4294 2.0978 -2.0882 O.co2 1 <0> -0.7024 7 O2 2.2890 0.0584 -1.5586 O.co2 1 <0> -0.7058 8 O3 1.4062 3.0388 0.1224 O.3 1 <0> -0.5547 9 C4 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4856 10 O4 -1.6650 2.3338 1.1515 O.co2 1 <0> -0.7023 11 O5 -0.3419 1.2030 2.3474 O.co2 1 <0> -0.7058 12 O6 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5547 13 H3 0.9300 3.4906 -0.5877 H 1 <0> 0.3595 14 H4 -0.7557 2.5229 -1.2101 H 1 <0> 0.3595 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC00895301 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0243 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0935 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0242 4 H2 1.9595 1.1927 -0.8521 H 1 <0> 0.0935 5 C3 2.1140 1.2190 1.2762 C.2 1 <0> 0.4856 6 O1 2.3183 0.0419 1.5192 O.co2 1 <0> -0.7058 7 O2 2.4691 2.0755 2.0680 O.co2 1 <0> -0.7024 8 O3 1.4040 3.0401 -0.1124 O.3 1 <0> -0.5547 9 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4856 10 O4 -0.3865 1.2281 -2.3233 O.co2 1 <0> -0.7058 11 O5 -1.6864 2.3458 -1.0902 O.co2 1 <0> -0.7023 12 O6 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5547 13 H3 0.9414 3.4842 0.6114 H 1 <0> 0.3595 14 H4 -0.7322 2.5097 1.2555 H 1 <0> 0.3595 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC00895399 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.2066 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1055 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0687 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0535 5 H2 -1.9435 -0.1821 0.9097 H 1 <0> 0.1389 6 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4915 7 O1 -1.0341 -2.6504 0.9900 O.co2 1 <0> -0.6142 8 O2 -1.7752 -2.6496 -0.9875 O.co2 1 <0> -0.6800 9 N1 -2.1438 -0.0470 -1.1772 N.4 1 <0> -0.6067 10 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5264 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0801 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0587 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0771 14 H6 -2.1575 0.9619 -1.1717 H 1 <0> 0.4122 15 H7 -1.6715 -0.3724 -2.0074 H 1 <0> 0.4321 16 H8 1.6114 -0.1800 1.2187 H 1 <0> 0.3853 17 H9 -3.0904 -0.3963 -1.1701 H 1 <0> 0.4374 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 14 1 14 9 15 1 15 9 17 1 16 10 16 1 @MOLECULE ZINC00895382 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0840 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5702 3 C2 -1.1658 -0.8999 0.0024 C.3 1 <0> 0.0562 4 C3 -0.5722 -2.2923 -0.0078 C.2 1 <0> 0.5277 5 O1 -1.1817 -3.3405 -0.0111 O.2 1 <0> -0.4048 6 N2 0.7654 -2.1385 -0.0130 N.am 1 <0> -0.6565 7 C4 1.1138 -0.8098 -0.0134 C.cat 1 <0> 0.7196 8 N3 2.3395 -0.3712 -0.0233 N.pl3 1 <0> -0.7376 9 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0963 10 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.1072 11 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.1074 12 H4 -1.7627 -0.7470 0.9016 H 1 <0> 0.1594 13 H5 -1.7708 -0.7373 -0.8896 H 1 <0> 0.1592 14 H6 1.4009 -2.8713 -0.0194 H 1 <0> 0.4526 15 H7 2.5132 0.5831 -0.0199 H 1 <0> 0.4488 16 H8 3.0791 -0.9988 -0.0340 H 1 <0> 0.4506 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 7 1 6 2 3 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 14 1 14 7 8 2 15 8 15 1 16 8 16 1 @MOLECULE ZINC01531840 27 27 0 0 0 SMALL USER_CHARGES 4-(3-hydroxypropyl)-2-methoxy-phenol @ATOM 1 C1 2.2216 5.3021 0.0098 C.3 1 <0> 0.0244 2 O1 2.3212 3.8766 0.0012 O.3 1 <0> -0.3078 3 C2 1.1554 3.1762 0.0081 C.ar 1 <0> 0.1055 4 C3 -0.0572 3.8465 0.0234 C.ar 1 <0> -0.1920 5 C4 -1.2413 3.1330 0.0308 C.ar 1 <0> -0.0502 6 C5 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1374 7 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1031 8 C7 1.1779 1.7849 0.0004 C.ar 1 <0> 0.0699 9 O2 2.3655 1.1226 -0.0150 O.3 1 <0> -0.4869 10 C8 -2.5592 3.8636 0.0469 C.3 1 <0> -0.0789 11 C9 -3.0188 4.1182 -1.3901 C.3 1 <0> -0.1154 12 C10 -4.3568 4.8599 -1.3738 C.3 1 <0> 0.0742 13 O3 -4.7860 5.0977 -2.7159 O.3 1 <0> -0.5758 14 H1 1.6755 5.6336 -0.8734 H 1 <0> 0.0559 15 H2 1.6919 5.6239 0.9065 H 1 <0> 0.0562 16 H3 3.2214 5.7363 0.0030 H 1 <0> 0.1025 17 H4 -0.0774 4.9263 0.0290 H 1 <0> 0.1324 18 H5 -2.1462 1.1969 0.0183 H 1 <0> 0.1295 19 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1372 20 H7 2.7004 0.9361 -0.9028 H 1 <0> 0.3870 21 H8 -3.3036 3.2588 0.5647 H 1 <0> 0.0789 22 H9 -2.4407 4.8155 0.5645 H 1 <0> 0.0755 23 H10 -2.2743 4.7230 -1.9079 H 1 <0> 0.0708 24 H11 -3.1373 3.1662 -1.9077 H 1 <0> 0.0732 25 H12 -5.1013 4.2551 -0.8560 H 1 <0> 0.0471 26 H13 -4.2383 5.8119 -0.8562 H 1 <0> 0.0460 27 H14 -5.6298 5.5654 -2.7820 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 19 1 16 8 9 1 17 9 20 1 18 10 11 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 23 1 23 11 24 1 24 12 13 1 25 12 25 1 26 12 26 1 27 13 27 1 @MOLECULE ZINC00330578 18 18 0 0 0 SMALL USER_CHARGES 3,5-dimethyl-1H-pyrimidine-2,4-dione @ATOM 1 C1 -1.6672 4.8002 2.8696 C.3 1 <0> -0.0776 2 C2 -1.5005 3.3268 2.6007 C.2 1 <0> -0.2603 3 C3 -1.9820 2.4138 3.4710 C.2 1 <0> 0.1627 4 N1 -1.8215 1.0798 3.2116 N.am 1 <0> -0.6380 5 H1 -2.1677 0.4238 3.8367 H 1 <0> 0.4375 6 C4 -1.1885 0.6697 2.0975 C.2 1 <0> 0.6921 7 O1 -1.0570 -0.5205 1.8867 O.2 1 <0> -0.5400 8 N2 -0.6984 1.5583 1.2133 N.am 1 <0> -0.5565 9 C5 -0.8312 2.8816 1.4352 C.2 1 <0> 0.5484 10 O2 -0.3834 3.6863 0.6384 O.2 1 <0> -0.5054 11 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0769 12 H2 -2.1993 4.9399 3.8106 H 1 <0> 0.0708 13 H3 -0.6863 5.2712 2.9335 H 1 <0> 0.0724 14 H4 -2.2366 5.2554 2.0592 H 1 <0> 0.0724 15 H5 -2.4910 2.7347 4.3678 H 1 <0> 0.1817 16 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1012 17 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0808 18 H8 -0.5399 1.4469 -0.8751 H 1 <0> 0.0808 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 1 10 4 6 am 11 6 7 2 12 6 8 am 13 8 9 am 14 8 11 1 15 9 10 2 16 11 16 1 17 11 17 1 18 11 18 1 @MOLECULE ZINC00001601 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3409 0.0094 C.2 1 <0> -0.2187 2 C2 1.3313 1.7689 -0.0012 C.2 1 <0> -0.1781 3 C3 2.0923 0.6599 -0.0144 C.2 1 <0> -0.0454 4 O1 1.2819 -0.4111 -0.0124 O.3 1 <0> -0.1710 5 C4 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0248 6 C5 3.5989 0.6249 -0.0294 C.3 1 <0> 0.2119 7 N1 4.1006 0.6065 1.3469 N.pl3 1 <0> -0.6923 8 C6 5.4633 0.5737 1.5862 C.ar 1 <0> 0.5081 9 C7 5.9623 0.5497 2.8999 C.ar 1 <0> -0.1081 10 C8 7.3553 0.5162 3.0797 C.ar 1 <0> 0.3014 11 N2 7.5612 0.4989 4.4360 N.pl3 1 <0> -0.5793 12 H1 8.4203 0.4757 4.8859 H 1 <0> 0.4322 13 C9 6.3372 0.5213 5.0355 C.2 1 <0> 0.2541 14 N3 5.4005 0.5510 4.1325 N.2 1 <0> -0.4641 15 N4 8.1447 0.5082 2.0103 N.ar 1 <0> -0.5611 16 C10 7.6324 0.5311 0.7982 C.ar 1 <0> 0.3672 17 N5 6.3303 0.5585 0.5792 N.ar 1 <0> -0.5897 18 H2 -0.8920 1.9726 0.0252 H 1 <0> 0.1520 19 H3 1.6822 2.7903 0.0004 H 1 <0> 0.1515 20 H4 -0.8653 -0.6475 0.0072 H 1 <0> 0.2063 21 H5 3.9364 -0.2706 -0.5512 H 1 <0> 0.0894 22 H6 3.9777 1.5089 -0.5424 H 1 <0> 0.1034 23 H7 3.4778 0.6173 2.0904 H 1 <0> 0.4210 24 H8 6.1695 0.5152 6.1024 H 1 <0> 0.2274 25 H9 8.3019 0.5241 -0.0493 H 1 <0> 0.2066 @BOND 1 1 5 2 2 1 2 1 3 1 18 1 4 2 3 2 5 2 19 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 20 1 10 6 7 1 11 6 21 1 12 6 22 1 13 7 8 1 14 7 23 1 15 8 17 ar 16 8 9 ar 17 9 14 1 18 9 10 ar 19 10 11 1 20 10 15 ar 21 11 12 1 22 11 13 1 23 13 14 2 24 13 24 1 25 15 16 ar 26 16 17 ar 27 16 25 1 @MOLECULE ZINC00895459 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1152 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.1134 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0891 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0860 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.0981 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0864 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.4956 8 C7 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.1949 9 C8 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0481 10 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5899 11 H1 3.9751 2.7941 -0.0208 H 1 <0> 0.4206 12 C9 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0476 13 C10 4.4190 -2.2661 -1.4892 C.3 1 <0> -0.0433 14 H2 3.4316 -2.1811 -1.9430 H 1 <0> 0.1316 15 C11 4.8505 -3.7100 -1.4921 C.2 1 <0> 0.4904 16 O2 4.0993 -4.5716 -1.0679 O.co2 1 <0> -0.6339 17 O3 5.9508 -4.0166 -1.9186 O.co2 1 <0> -0.6742 18 N2 5.3817 -1.4658 -2.2579 N.4 1 <0> -0.6117 19 H3 -0.9621 1.9101 0.0260 H 1 <0> 0.1353 20 H4 1.1325 3.1852 0.0080 H 1 <0> 0.1274 21 H5 1.2172 -1.7637 -0.0192 H 1 <0> 0.1356 22 H6 -1.5147 -0.8930 -0.8718 H 1 <0> 0.3904 23 H7 5.6093 0.8408 -0.0472 H 1 <0> 0.1729 24 H8 5.3681 -1.7548 0.3759 H 1 <0> 0.0885 25 H9 3.7180 -2.4009 0.5433 H 1 <0> 0.1163 26 H10 5.4178 -1.8042 -3.2077 H 1 <0> 0.4312 27 H11 5.0928 -0.4991 -2.2560 H 1 <0> 0.4105 28 H12 6.2957 -1.5445 -1.8378 H 1 <0> 0.4293 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 22 1 14 8 9 2 15 8 12 1 16 9 10 1 17 9 23 1 18 10 11 1 19 12 13 1 20 12 24 1 21 12 25 1 22 13 14 1 23 13 15 1 24 13 18 1 25 15 16 2 26 15 17 1 27 18 26 1 28 18 27 1 29 18 28 1 @MOLECULE ZINC02534764 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1519 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0594 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3514 4 C3 0.7755 -1.7935 -1.3341 C.2 1 <0> 0.4622 5 O2 0.3143 -2.5404 -0.5039 O.2 1 <0> -0.4799 6 C4 1.4679 -2.3535 -2.5498 C.3 1 <0> -0.1355 7 H1 2.4999 -2.0034 -2.5737 H 1 <0> 0.1341 8 C5 0.7411 -1.8848 -3.8120 C.3 1 <0> -0.1385 9 C6 1.4496 -3.8591 -2.4894 C.2 1 <0> 0.3553 10 O3 0.5416 -4.4301 -1.9346 O.2 1 <0> -0.4181 11 C7 2.5643 -4.6523 -3.1214 C.3 1 <0> -0.1972 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0672 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0673 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0808 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0681 16 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0685 17 H7 1.2420 -2.2898 -4.6913 H 1 <0> 0.0807 18 H8 -0.2909 -2.2349 -3.7881 H 1 <0> 0.0664 19 H9 0.7544 -0.7957 -3.8556 H 1 <0> 0.0839 20 H10 3.2864 -3.9701 -3.5702 H 1 <0> 0.0844 21 H11 3.0587 -5.2549 -2.3595 H 1 <0> 0.0972 22 H12 2.1541 -5.3054 -3.8917 H 1 <0> 0.0971 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 8 17 1 15 8 18 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE ZINC04658562 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1607 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0264 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0451 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5017 5 O1 -2.1472 -0.3129 -0.9361 O.co2 1 <0> -0.6969 6 O2 -1.8201 -1.1605 0.9702 O.co2 1 <0> -0.6777 7 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5463 8 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0411 9 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0656 10 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0547 11 H5 1.6114 -0.1800 1.2187 H 1 <0> 0.3469 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 @MOLECULE ZINC00170333 24 24 0 0 0 SMALL USER_CHARGES 3-amino-3-(4-hydroxyphenyl)-propanoic acid @ATOM 1 C1 1.0998 1.5234 2.9744 C.ar 1 <0> -0.1045 2 C2 1.6993 0.9798 4.0940 C.ar 1 <0> -0.1360 3 C3 1.1290 -0.1190 4.7203 C.ar 1 <0> 0.1269 4 C4 -0.0455 -0.6654 4.2237 C.ar 1 <0> -0.1362 5 C5 -0.6443 -0.1144 3.1073 C.ar 1 <0> -0.0717 6 C6 -0.0738 0.9805 2.4848 C.ar 1 <0> -0.1426 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1062 8 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1458 9 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1805 10 C9 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4522 11 O1 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6483 12 O2 1.7203 -0.6595 5.8181 O.3 1 <0> -0.4979 13 H2 1.5461 2.3756 2.4835 H 1 <0> 0.1259 14 H3 2.6134 1.4072 4.4790 H 1 <0> 0.1380 15 H4 -0.4911 -1.5210 4.7092 H 1 <0> 0.1396 16 H5 -1.5586 -0.5393 2.7204 H 1 <0> 0.1394 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1133 18 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0905 19 H8 0.3165 3.3498 1.3694 H 1 <0> 0.4211 20 H9 -1.1329 3.4713 0.5630 H 1 <0> 0.4489 21 H10 2.3614 -1.3550 5.6173 H 1 <0> 0.4002 22 O3 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7232 23 N1 -0.6564 3.0482 1.3577 N.4 1 <0> -0.6355 24 H11 -1.1129 3.3556 2.2245 H 1 <0> 0.4284 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 23 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 11 2 20 10 22 1 21 12 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC04428529 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2353 0.7511 0.4405 C.3 1 <0> -0.2077 2 C2 -0.0058 -0.0032 0.0042 C.2 1 <0> 0.3653 3 O1 0.9783 -0.0102 0.7041 O.2 1 <0> -0.4553 4 C3 -0.0043 -0.7486 -1.3055 C.3 1 <0> -0.1327 5 H1 -0.5959 -0.2107 -2.0463 H 1 <0> 0.0973 6 C4 1.4468 -0.9392 -1.8130 C.3 1 <0> -0.1187 7 C5 1.6555 -2.4693 -1.9787 C.3 1 <0> -0.1152 8 C6 0.2269 -2.9922 -2.1642 C.3 1 <0> -0.0799 9 H2 -0.1317 -2.7673 -3.1687 H 1 <0> 0.0777 10 C7 -0.5545 -2.1581 -1.1120 C.3 1 <0> -0.0481 11 C8 -2.0323 -2.3511 -1.3937 C.3 1 <0> -0.1056 12 C9 -2.3524 -3.8325 -1.1385 C.3 1 <0> -0.1204 13 C10 -1.4903 -4.7524 -1.9983 C.3 1 <0> -0.0687 14 H3 -1.7460 -4.5810 -3.0439 H 1 <0> 0.0668 15 C11 0.0144 -4.4610 -1.8453 C.3 1 <0> -0.0706 16 H4 0.3307 -4.6748 -0.8243 H 1 <0> 0.0838 17 C12 0.7868 -5.3222 -2.8517 C.3 1 <0> -0.0842 18 C13 0.4547 -6.7665 -2.6077 C.2 1 <0> -0.1408 19 C14 -0.6784 -7.1511 -2.0971 C.2 1 <0> -0.1135 20 C15 -1.7950 -6.2039 -1.6660 C.3 1 <0> -0.0128 21 C16 -3.1009 -6.6246 -2.3468 C.3 1 <0> -0.1020 22 C17 -3.4498 -8.0612 -1.9481 C.3 1 <0> -0.1684 23 C18 -2.3046 -8.9675 -2.3413 C.2 1 <0> 0.3624 24 O2 -2.4882 -9.9287 -3.0489 O.2 1 <0> -0.4592 25 C19 -0.8998 -8.6422 -1.8892 C.3 1 <0> -0.1352 26 C20 -2.0097 -6.3112 -0.1549 C.3 1 <0> -0.1513 27 C21 -0.2212 -2.6563 0.2956 C.3 1 <0> -0.1559 28 H5 -1.1856 1.7740 0.0674 H 1 <0> 0.0954 29 H6 -2.1231 0.2612 0.0405 H 1 <0> 0.0849 30 H7 -1.2867 0.7636 1.5292 H 1 <0> 0.0838 31 H8 1.5766 -0.4378 -2.7721 H 1 <0> 0.0674 32 H9 2.1533 -0.5420 -1.0841 H 1 <0> 0.0787 33 H10 2.2617 -2.6827 -2.8591 H 1 <0> 0.0677 34 H11 2.1092 -2.8958 -1.0840 H 1 <0> 0.0698 35 H12 -2.6227 -1.7233 -0.7263 H 1 <0> 0.0658 36 H13 -2.2487 -2.0978 -2.4315 H 1 <0> 0.0676 37 H14 -2.1745 -4.0586 -0.0872 H 1 <0> 0.0762 38 H15 -3.4027 -4.0136 -1.3669 H 1 <0> 0.0648 39 H16 0.4975 -5.0471 -3.8659 H 1 <0> 0.0760 40 H17 1.8575 -5.1662 -2.7200 H 1 <0> 0.0748 41 H18 1.1868 -7.5169 -2.8672 H 1 <0> 0.1087 42 H19 -3.9039 -5.9565 -2.0356 H 1 <0> 0.0806 43 H20 -2.9808 -6.5674 -3.4287 H 1 <0> 0.0677 44 H21 -3.6041 -8.1140 -0.8704 H 1 <0> 0.1018 45 H22 -4.3572 -8.3737 -2.4649 H 1 <0> 0.0905 46 H23 -0.1529 -9.2086 -2.4455 H 1 <0> 0.0980 47 H24 -0.8329 -8.8821 -0.8280 H 1 <0> 0.1039 48 H25 -2.8448 -5.6755 0.1394 H 1 <0> 0.0685 49 H26 -2.2303 -7.3458 0.1081 H 1 <0> 0.0559 50 H27 -1.1071 -5.9889 0.3641 H 1 <0> 0.0587 51 H28 -0.7597 -2.0574 1.0301 H 1 <0> 0.0507 52 H29 -0.5175 -3.7009 0.3909 H 1 <0> 0.0710 53 H30 0.8512 -2.5656 0.4688 H 1 <0> 0.0640 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 20 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 2 36 18 41 1 37 19 25 1 38 19 20 1 39 20 21 1 40 20 26 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 2 48 23 25 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC03881972 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0421 1.5472 0.0131 C.3 1 <0> -0.1463 2 C2 0.0311 0.0188 0.0123 C.3 1 <0> -0.0435 3 C3 -1.3820 -0.5146 0.0869 C.3 1 <0> -0.1081 4 C4 -1.6955 -0.9302 1.5332 C.3 1 <0> -0.1138 5 C5 -1.0853 0.0712 2.5072 C.3 1 <0> -0.0658 6 H1 -1.3280 1.0622 2.1021 H 1 <0> 0.0730 7 C6 0.4270 -0.0205 2.5114 C.3 1 <0> -0.0612 8 H2 0.8448 0.9779 2.6482 H 1 <0> 0.0740 9 C7 0.8761 -0.5670 1.1621 C.3 1 <0> -0.0762 10 H3 0.8004 -1.6647 1.1646 H 1 <0> 0.0792 11 C8 2.3015 -0.1580 0.7547 C.3 1 <0> -0.1167 12 C9 2.3041 -0.3340 -0.7865 C.3 1 <0> -0.1145 13 C10 0.8235 -0.4634 -1.2185 C.3 1 <0> -0.1094 14 H4 0.5773 -1.4965 -1.4398 H 1 <0> 0.0908 15 C11 0.5389 0.4274 -2.3959 C.2 1 <0> 0.5293 16 O1 1.2648 1.3696 -2.6329 O.2 1 <0> -0.5316 17 N1 -0.5230 0.1788 -3.1878 N.am 1 <0> -0.7249 18 C12 -0.8003 1.0468 -4.3350 C.3 1 <0> 0.1687 19 C13 0.3910 1.0198 -5.2947 C.3 1 <0> -0.1642 20 C14 -2.0515 0.5484 -5.0609 C.3 1 <0> -0.1566 21 C15 -1.0300 2.4787 -3.8473 C.3 1 <0> -0.1633 22 C16 1.0027 -0.9254 3.5902 C.3 1 <0> -0.1094 23 C17 0.3296 -0.7751 4.9451 C.3 1 <0> -0.1234 24 C18 -1.1701 -0.9899 4.7855 C.3 1 <0> 0.1556 25 H5 -1.3349 -1.9783 4.3372 H 1 <0> 0.0723 26 C19 -1.7501 0.0643 3.8571 C.3 1 <0> -0.0405 27 C20 -3.2434 -0.1194 3.7602 C.2 1 <0> -0.0770 28 C21 -3.9189 -0.5256 4.8365 C.2 1 <0> -0.2000 29 C22 -3.2032 -0.8039 6.0940 C.2 1 <0> 0.5509 30 O2 -3.8154 -0.9263 7.1368 O.2 1 <0> -0.5377 31 N2 -1.8592 -0.9556 6.0746 N.am 1 <0> -0.7264 32 C23 -1.5208 1.4458 4.4840 C.3 1 <0> -0.1459 33 H6 1.0478 1.9034 -0.2102 H 1 <0> 0.0686 34 H7 -0.6504 1.9159 -0.7436 H 1 <0> 0.0533 35 H8 -0.2632 1.9122 0.9938 H 1 <0> 0.0603 36 H9 -2.0873 0.2584 -0.2303 H 1 <0> 0.0654 37 H10 -1.4884 -1.3806 -0.5716 H 1 <0> 0.0647 38 H11 -2.7773 -0.9706 1.6662 H 1 <0> 0.0682 39 H12 -1.2818 -1.9231 1.7225 H 1 <0> 0.0642 40 H13 2.5097 0.8737 1.0297 H 1 <0> 0.0700 41 H14 3.0347 -0.8246 1.2135 H 1 <0> 0.0655 42 H15 2.7551 0.5376 -1.2608 H 1 <0> 0.0866 43 H16 2.8531 -1.2344 -1.0591 H 1 <0> 0.0653 44 H17 -1.1036 -0.5747 -2.9982 H 1 <0> 0.3971 45 H18 0.5546 -0.0003 -5.6421 H 1 <0> 0.0528 46 H19 0.1846 1.6656 -6.1482 H 1 <0> 0.0622 47 H20 1.2823 1.3749 -4.7775 H 1 <0> 0.0783 48 H21 -2.9002 0.5676 -4.3772 H 1 <0> 0.0615 49 H22 -2.2578 1.1942 -5.9144 H 1 <0> 0.0734 50 H23 -1.8879 -0.4717 -5.4083 H 1 <0> 0.0614 51 H24 -0.1386 2.8338 -3.3302 H 1 <0> 0.0787 52 H25 -1.2363 3.1245 -4.7009 H 1 <0> 0.0617 53 H26 -1.8787 2.4980 -3.1636 H 1 <0> 0.0525 54 H27 0.9046 -1.9621 3.2606 H 1 <0> 0.0640 55 H28 2.0663 -0.7007 3.6971 H 1 <0> 0.0700 56 H29 0.7257 -1.5443 5.6230 H 1 <0> 0.0712 57 H30 0.5521 0.1962 5.3749 H 1 <0> 0.0768 58 H31 -3.7620 0.0862 2.8345 H 1 <0> 0.1342 59 H32 -4.9935 -0.6483 4.7861 H 1 <0> 0.1442 60 H33 -1.3624 -1.0412 6.9018 H 1 <0> 0.4044 61 H34 -1.9595 2.2121 3.8450 H 1 <0> 0.0613 62 H35 -1.9896 1.4808 5.4675 H 1 <0> 0.0574 63 H36 -0.4506 1.6258 4.5851 H 1 <0> 0.0676 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 26 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 22 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 40 1 24 11 41 1 25 12 13 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 am 32 17 18 1 33 17 44 1 34 18 19 1 35 18 20 1 36 18 21 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 48 1 41 20 49 1 42 20 50 1 43 21 51 1 44 21 52 1 45 21 53 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 24 1 50 23 56 1 51 23 57 1 52 24 25 1 53 24 31 1 54 24 26 1 55 26 27 1 56 26 32 1 57 27 28 2 58 27 58 1 59 28 29 1 60 28 59 1 61 29 30 2 62 29 31 am 63 31 60 1 64 32 61 1 65 32 62 1 66 32 63 1 @MOLECULE ZINC02034365 16 16 0 0 0 SMALL USER_CHARGES 3-formylbenzoic acid @ATOM 1 C1 1.1741 1.7809 0.0004 C.ar 1 <0> -0.1553 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0747 3 C3 -1.2346 1.7576 0.0174 C.ar 1 <0> -0.2183 4 C4 -1.2502 3.1536 0.0300 C.ar 1 <0> -0.0241 5 C5 -0.0479 3.8567 0.0218 C.ar 1 <0> -0.1303 6 C6 1.1649 3.1617 0.0070 C.ar 1 <0> -0.0433 7 C7 -0.0544 5.3341 0.0294 C.2 1 <0> 0.4887 8 O1 -1.1090 5.9368 0.0422 O.co2 1 <0> -0.6266 9 C8 -2.4996 1.0052 0.0193 C.2 1 <0> 0.3851 10 O2 -3.5575 1.5978 0.0275 O.2 1 <0> -0.4668 11 H1 2.1145 1.2499 -0.0111 H 1 <0> 0.1234 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1242 13 H3 -2.1900 3.6857 0.0415 H 1 <0> 0.1370 14 H4 2.0975 3.7063 0.0003 H 1 <0> 0.1353 15 H5 -2.4857 -0.0747 0.0134 H 1 <0> 0.0985 16 O3 1.1092 6.0128 0.0219 O.co2 1 <0> -0.7528 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 15 1 @MOLECULE ZINC05341026 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenylsulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1195 2 C2 -1.2205 1.7493 0.0174 C.ar 1 <0> -0.1009 3 C3 -1.2431 3.1299 0.0307 C.ar 1 <0> -0.1125 4 C4 -0.0501 3.8427 0.0232 C.ar 1 <0> -0.0877 5 C5 1.1618 3.1626 0.0080 C.ar 1 <0> -0.0979 6 C6 1.1766 1.7819 0.0004 C.ar 1 <0> -0.1038 7 S1 -0.0740 5.6045 0.0334 S.3 1 <0> -0.0693 8 C7 -1.8398 6.0194 0.0523 C.3 1 <0> 0.0631 9 H1 -2.3520 5.4643 -0.7335 H 1 <0> 0.0860 10 C8 -2.0140 7.5214 -0.1867 C.3 1 <0> 0.0706 11 H2 -1.6291 7.7803 -1.1731 H 1 <0> 0.0748 12 C9 -3.5027 7.8736 -0.1094 C.3 1 <0> 0.0822 13 H3 -4.0425 7.3573 -0.9033 H 1 <0> 0.0790 14 C10 -4.0500 7.4343 1.2521 C.3 1 <0> 0.0937 15 H4 -5.1213 7.6309 1.2947 H 1 <0> 0.0724 16 C11 -3.7973 5.9356 1.4355 C.3 1 <0> 0.0978 17 H5 -4.3353 5.3794 0.6679 H 1 <0> 0.0779 18 O1 -2.3973 5.6726 1.3216 O.3 1 <0> -0.3288 19 C12 -4.2872 5.5010 2.8183 C.3 1 <0> 0.0907 20 O2 -4.1574 4.0836 2.9459 O.3 1 <0> -0.5687 21 O3 -3.3896 8.1606 2.2905 O.3 1 <0> -0.5285 22 O4 -3.6684 9.2851 -0.2584 O.3 1 <0> -0.5475 23 O5 -1.2984 8.2501 0.8128 O.3 1 <0> -0.5179 24 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1264 25 H7 -2.1472 1.1947 0.0187 H 1 <0> 0.1265 26 H8 -2.1867 3.6551 0.0426 H 1 <0> 0.1230 27 H9 2.0908 3.7133 0.0024 H 1 <0> 0.1278 28 H10 2.1180 1.2527 -0.0118 H 1 <0> 0.1295 29 H11 -3.6891 5.9913 3.5864 H 1 <0> 0.0693 30 H12 -5.3335 5.7822 2.9379 H 1 <0> 0.0622 31 H13 -4.4501 3.7372 3.7999 H 1 <0> 0.3836 32 H14 -3.5074 9.1189 2.2364 H 1 <0> 0.3845 33 H15 -3.3427 9.6327 -1.1000 H 1 <0> 0.3863 34 H16 -0.3480 8.0719 0.8247 H 1 <0> 0.3758 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC00156346 21 21 0 0 0 SMALL USER_CHARGES 3-(3-hydroxyphenyl)propanoic acid @ATOM 1 C1 3.1190 2.3965 1.1835 C.ar 1 <0> -0.1036 2 C2 3.7345 2.6918 -0.0191 C.ar 1 <0> -0.1287 3 C3 3.0965 2.4091 -1.2125 C.ar 1 <0> -0.0482 4 C4 1.8421 1.8300 -1.2064 C.ar 1 <0> -0.1448 5 C5 1.2228 1.5324 -0.0014 C.ar 1 <0> 0.1009 6 C6 1.8628 1.8224 1.1951 C.ar 1 <0> -0.1613 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5013 8 C7 3.7697 2.7332 -2.5213 C.3 1 <0> -0.0666 9 C8 3.3931 4.1525 -2.9508 C.3 1 <0> -0.1504 10 C9 4.0663 4.4766 -4.2596 C.2 1 <0> 0.4594 11 O2 4.7746 3.6565 -4.7940 O.co2 1 <0> -0.6414 12 H1 3.6193 2.6187 2.1145 H 1 <0> 0.1231 13 H2 4.7151 3.1445 -0.0261 H 1 <0> 0.1250 14 H3 1.3443 1.6090 -2.1389 H 1 <0> 0.1276 15 H4 1.3807 1.5961 2.1346 H 1 <0> 0.1223 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3859 17 H6 4.8509 2.6650 -2.4005 H 1 <0> 0.0744 18 H7 3.4438 2.0246 -3.2828 H 1 <0> 0.0731 19 H8 2.3119 4.2207 -3.0717 H 1 <0> 0.0647 20 H9 3.7190 4.8611 -2.1894 H 1 <0> 0.0650 21 O3 3.8789 5.6763 -4.8317 O.co2 1 <0> -0.7749 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 16 1 14 8 9 1 15 8 17 1 16 8 18 1 17 9 10 1 18 9 19 1 19 9 20 1 20 10 11 2 21 10 21 1 @MOLECULE ZINC00034160 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1812 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0061 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1445 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1463 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1294 6 C4 0.7625 -2.0177 1.2333 C.ar 1 <0> -0.1669 7 C5 -0.3520 -2.7249 1.6445 C.ar 1 <0> -0.0954 8 C6 -0.3383 -4.1072 1.6387 C.ar 1 <0> -0.1186 9 C7 0.7941 -4.7871 1.2197 C.ar 1 <0> 0.1072 10 C8 1.9157 -4.0753 0.8054 C.ar 1 <0> 0.0940 11 C9 1.8936 -2.6898 0.8091 C.ar 1 <0> -0.1370 12 O1 3.0295 -4.7380 0.3933 O.3 1 <0> -0.4796 13 O2 0.8095 -6.1469 1.2139 O.3 1 <0> -0.4813 14 O3 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5199 15 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6317 16 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0853 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0858 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1143 19 H6 -1.2352 -2.1962 1.9713 H 1 <0> 0.1354 20 H7 -1.2100 -4.6573 1.9612 H 1 <0> 0.1464 21 H8 2.7615 -2.1350 0.4844 H 1 <0> 0.1398 22 H9 3.0453 -4.9292 -0.5545 H 1 <0> 0.3946 23 H10 0.5074 -6.5401 0.3837 H 1 <0> 0.3986 24 H11 -0.8437 -0.3483 2.4905 H 1 <0> 0.3879 25 H12 0.7033 -1.4867 -1.2121 H 1 <0> 0.4332 26 H13 0.2017 -0.1436 -2.0240 H 1 <0> 0.4400 27 H14 1.6363 -0.1286 -1.2138 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE ZINC03881958 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1374 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0439 3 C3 -1.4159 -0.5375 0.0730 C.3 1 <0> -0.1002 4 C4 -2.0784 0.0971 1.3061 C.3 1 <0> -0.1236 5 C5 -1.2995 -0.2048 2.5827 C.3 1 <0> -0.0646 6 H1 -1.3457 -1.2745 2.7866 H 1 <0> 0.0720 7 C6 0.1715 0.2247 2.4657 C.3 1 <0> -0.0806 8 H2 0.2299 1.3035 2.3212 H 1 <0> 0.0943 9 C7 0.7515 -0.5271 1.2570 C.3 1 <0> -0.0818 10 H3 0.6129 -1.6031 1.3629 H 1 <0> 0.0791 11 C8 2.2067 -0.1918 0.9114 C.3 1 <0> -0.1137 12 C9 2.3042 -0.5733 -0.5909 C.3 1 <0> -0.1453 13 C10 0.8628 -0.5029 -1.1540 C.3 1 <0> 0.2503 14 C11 0.4169 -1.8387 -1.5825 C.1 1 <0> -0.2099 15 C12 0.0612 -2.9040 -1.9243 C.1 1 <0> -0.1806 16 O1 0.8029 0.4147 -2.2478 O.3 1 <0> -0.5405 17 C13 0.9159 -0.1666 3.7443 C.3 1 <0> -0.1135 18 C14 0.3432 0.6167 4.9287 C.3 1 <0> -0.0920 19 C15 -1.1556 0.3638 4.9887 C.2 1 <0> -0.0315 20 C16 -1.6628 -0.0151 6.1593 C.2 1 <0> -0.1221 21 C17 -3.1080 -0.2669 6.2426 C.2 1 <0> 0.1113 22 C18 -3.9211 -0.1303 5.1483 C.2 1 <0> -0.2585 23 C19 -5.2228 -0.4399 5.5493 C.2 1 <0> 0.0892 24 N1 -5.1997 -0.7463 6.8195 N.2 1 <0> -0.3225 25 O2 -3.8610 -0.6409 7.2790 O.3 1 <0> -0.0709 26 C20 -3.4298 0.2837 3.7961 C.3 1 <0> -0.0376 27 C21 -1.9284 0.5590 3.7528 C.3 1 <0> -0.0243 28 C22 -1.7815 2.0423 3.4074 C.3 1 <0> -0.1585 29 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0576 30 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0625 31 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0657 32 H7 -1.9631 -0.2583 -0.8274 H 1 <0> 0.0668 33 H8 -1.3996 -1.6224 0.1773 H 1 <0> 0.0643 34 H9 -2.1281 1.1770 1.1669 H 1 <0> 0.0765 35 H10 -3.0909 -0.2940 1.4066 H 1 <0> 0.0675 36 H11 2.4015 0.8713 1.0527 H 1 <0> 0.0752 37 H12 2.8931 -0.7933 1.5074 H 1 <0> 0.0704 38 H13 2.9459 0.1343 -1.1157 H 1 <0> 0.0807 39 H14 2.6976 -1.5845 -0.6953 H 1 <0> 0.0719 40 H15 -0.2569 -3.8568 -2.2300 H 1 <0> 0.2179 41 H16 1.3316 0.1497 -3.0129 H 1 <0> 0.3784 42 H17 0.7947 -1.2350 3.9226 H 1 <0> 0.0663 43 H18 1.9751 0.0654 3.6334 H 1 <0> 0.0733 44 H19 0.8102 0.2779 5.8535 H 1 <0> 0.0795 45 H20 0.5309 1.6814 4.7903 H 1 <0> 0.0853 46 H21 -1.0287 -0.1348 7.0253 H 1 <0> 0.1419 47 H22 -6.0987 -0.4284 4.9175 H 1 <0> 0.1987 48 H23 -3.6621 -0.5085 3.0844 H 1 <0> 0.0818 49 H24 -3.9627 1.1853 3.4938 H 1 <0> 0.0812 50 H25 -2.3022 2.2510 2.4729 H 1 <0> 0.0696 51 H26 -2.2126 2.6458 4.2062 H 1 <0> 0.0567 52 H27 -0.7250 2.2867 3.2971 H 1 <0> 0.0676 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 27 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 17 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 16 1 30 14 15 3 31 15 40 1 32 16 41 1 33 17 18 1 34 17 42 1 35 17 43 1 36 18 19 1 37 18 44 1 38 18 45 1 39 19 27 1 40 19 20 2 41 20 21 1 42 20 46 1 43 21 25 1 44 21 22 2 45 22 23 1 46 22 26 1 47 23 24 2 48 23 47 1 49 24 25 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 28 1 54 28 50 1 55 28 51 1 56 28 52 1 @MOLECULE ZINC05341027 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenylsulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 4.4504 -1.4073 -5.3752 C.ar 1 <0> -0.1195 2 C2 4.2295 -2.4715 -4.5200 C.ar 1 <0> -0.1073 3 C3 3.6209 -2.2627 -3.2982 C.ar 1 <0> -0.0985 4 C4 3.2298 -0.9814 -2.9286 C.ar 1 <0> -0.0904 5 C5 3.4478 0.0846 -3.7932 C.ar 1 <0> -0.1143 6 C6 4.0630 -0.1308 -5.0106 C.ar 1 <0> -0.1013 7 S1 2.4529 -0.7102 -1.3706 S.3 1 <0> -0.0849 8 C7 2.1365 1.0758 -1.3430 C.3 1 <0> 0.0648 9 H1 1.5625 1.3571 -2.2259 H 1 <0> 0.1006 10 C8 1.3441 1.4345 -0.0832 C.3 1 <0> 0.0651 11 H2 1.8989 1.1158 0.7992 H 1 <0> 0.0848 12 C9 1.1331 2.9509 -0.0351 C.3 1 <0> 0.0830 13 H3 0.6172 3.2182 0.8872 H 1 <0> 0.0811 14 C10 2.4968 3.6469 -0.0818 C.3 1 <0> 0.0912 15 H4 3.0759 3.3730 0.8001 H 1 <0> 0.0899 16 C11 3.2441 3.2040 -1.3424 C.3 1 <0> 0.0973 17 H5 4.2326 3.6630 -1.3592 H 1 <0> 0.1241 18 O1 3.3793 1.7813 -1.3393 O.3 1 <0> -0.3388 19 C12 2.4581 3.6391 -2.5808 C.3 1 <0> 0.0419 20 O2 3.2278 3.3664 -3.7536 O.3 1 <0> -0.5728 21 O3 2.3094 5.0632 -0.1106 O.3 1 <0> -0.5424 22 O4 0.3488 3.3603 -1.1573 O.3 1 <0> -0.5433 23 O5 0.0759 0.7766 -0.1133 O.3 1 <0> -0.5518 24 H6 4.9270 -1.5735 -6.3301 H 1 <0> 0.1254 25 H7 4.5337 -3.4670 -4.8079 H 1 <0> 0.1285 26 H8 3.4493 -3.0941 -2.6306 H 1 <0> 0.1264 27 H9 3.1412 1.0809 -3.5111 H 1 <0> 0.1419 28 H10 4.2374 0.6980 -5.6808 H 1 <0> 0.1268 29 H11 1.5185 3.0886 -2.6268 H 1 <0> 0.0797 30 H12 2.2507 4.7076 -2.5227 H 1 <0> 0.0687 31 H13 2.7900 3.6174 -4.5785 H 1 <0> 0.3795 32 H14 1.8372 5.4132 0.6573 H 1 <0> 0.3861 33 H15 -0.5270 2.9520 -1.1950 H 1 <0> 0.3862 34 H16 0.1339 -0.1881 -0.1463 H 1 <0> 0.3923 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC01760052 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenylsulfanyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.6739 4.0654 4.2251 C.ar 1 <0> -0.1195 2 C2 -2.3523 3.3808 5.2170 C.ar 1 <0> -0.1072 3 C3 -2.5052 2.0111 5.1319 C.ar 1 <0> -0.0985 4 C4 -1.9761 1.3205 4.0482 C.ar 1 <0> -0.0902 5 C5 -1.2897 2.0110 3.0565 C.ar 1 <0> -0.1145 6 C6 -1.1456 3.3814 3.1454 C.ar 1 <0> -0.1012 7 S1 -2.1689 -0.4273 3.9354 S.3 1 <0> -0.0832 8 C7 -1.3309 -0.8622 2.3864 C.3 1 <0> 0.0618 9 H1 -0.3070 -0.4892 2.4097 H 1 <0> 0.0983 10 C8 -1.3162 -2.3843 2.2237 C.3 1 <0> 0.0666 11 H2 -0.7484 -2.8323 3.0392 H 1 <0> 0.0819 12 C9 -0.6611 -2.7408 0.8858 C.3 1 <0> 0.0793 13 H3 -0.6976 -3.8201 0.7380 H 1 <0> 0.0836 14 C10 -1.4227 -2.0426 -0.2454 C.3 1 <0> 0.0951 15 H4 -2.4471 -2.4137 -0.2780 H 1 <0> 0.0959 16 C11 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0997 17 H5 -2.0104 -0.0356 -0.7662 H 1 <0> 0.1212 18 O1 -2.0276 -0.2736 1.2862 O.3 1 <0> -0.3342 19 C12 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0422 20 O2 -0.0158 1.4223 0.0874 O.3 1 <0> -0.5722 21 O3 -0.7770 -2.3092 -1.4920 O.3 1 <0> -0.5487 22 O4 0.6996 -2.3044 0.8885 O.3 1 <0> -0.5395 23 O5 -2.6563 -2.8800 2.2463 O.3 1 <0> -0.5427 24 H6 -1.5561 5.1367 4.2941 H 1 <0> 0.1254 25 H7 -2.7632 3.9181 6.0589 H 1 <0> 0.1285 26 H8 -3.0351 1.4771 5.9068 H 1 <0> 0.1264 27 H9 -0.8734 1.4770 2.2152 H 1 <0> 0.1421 28 H10 -0.6161 3.9193 2.3729 H 1 <0> 0.1268 29 H11 0.4940 -0.3066 -0.9224 H 1 <0> 0.0683 30 H12 0.5464 -0.4122 0.8536 H 1 <0> 0.0763 31 H13 0.8622 1.8274 0.0855 H 1 <0> 0.3787 32 H14 -0.7343 -3.2480 -1.7200 H 1 <0> 0.3846 33 H15 1.2392 -2.7033 1.5849 H 1 <0> 0.3798 34 H16 -3.1339 -2.6855 3.0644 H 1 <0> 0.3890 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC00895486 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1843 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1217 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0519 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1825 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4925 6 O1 -0.3539 -2.6262 -0.2133 O.co2 1 <0> -0.6880 7 O2 -2.4639 -2.6578 -0.1319 O.co2 1 <0> -0.7130 8 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5488 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0481 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0585 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 12 H5 -1.9156 -0.2570 0.9504 H 1 <0> 0.0626 13 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0685 14 H7 1.6114 -0.1800 1.2187 H 1 <0> 0.3569 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 7 1 13 8 14 1 @MOLECULE ZINC04027288 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1847 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0826 3 H1 -1.0220 -0.3773 0.0098 H 1 <0> 0.1485 4 C3 0.6962 -0.4844 -1.2454 C.ar 1 <0> -0.1248 5 C4 0.4354 0.1700 -2.4408 C.ar 1 <0> -0.1060 6 C5 1.0486 -0.2398 -3.6111 C.ar 1 <0> 0.0976 7 C6 1.9322 -1.3152 -3.5877 C.ar 1 <0> 0.1132 8 C7 2.1903 -1.9638 -2.3932 C.ar 1 <0> -0.1195 9 C8 1.5733 -1.5482 -1.2229 C.ar 1 <0> -0.0822 10 C9 1.8893 -2.2789 0.0574 C.3 1 <0> -0.1066 11 C10 0.8377 -1.9464 1.1166 C.3 1 <0> -0.0030 12 N1 0.7005 -0.4844 1.1976 N.4 1 <0> -0.5037 13 O1 2.5384 -1.7265 -4.7335 O.3 1 <0> -0.4814 14 O2 0.7895 0.4056 -4.7797 O.3 1 <0> -0.4806 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0848 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1087 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0885 18 H5 -0.2506 1.0040 -2.4578 H 1 <0> 0.1469 19 H6 2.8749 -2.7988 -2.3723 H 1 <0> 0.1466 20 H7 1.8891 -3.3529 -0.1288 H 1 <0> 0.1258 21 H8 2.8729 -1.9744 0.4152 H 1 <0> 0.1066 22 H9 -0.1179 -2.3887 0.8349 H 1 <0> 0.1354 23 H10 1.1548 -2.3386 2.0829 H 1 <0> 0.1428 24 H11 1.6151 -0.0612 1.2473 H 1 <0> 0.4293 25 H12 3.3839 -1.2914 -4.9091 H 1 <0> 0.4007 26 H13 1.3848 1.1459 -4.9605 H 1 <0> 0.3990 27 H14 0.1690 -0.2408 2.0200 H 1 <0> 0.4354 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 13 1 16 8 9 ar 17 8 19 1 18 9 10 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 27 1 27 13 25 1 28 14 26 1 @MOLECULE ZINC00895509 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1725 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5125 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5190 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7216 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1358 6 H1 -0.2840 -2.5145 0.5806 H 1 <0> 0.1189 7 C4 -2.4328 -2.6915 0.6181 C.3 1 <0> 0.1111 8 H2 -3.2873 -2.2949 0.0698 H 1 <0> 0.0785 9 C5 -2.4347 -4.2210 0.5334 C.3 1 <0> 0.0473 10 H3 -3.3784 -4.6060 0.9200 H 1 <0> 0.0797 11 C6 -2.2704 -4.6435 -0.9288 C.3 1 <0> 0.0677 12 H4 -3.1174 -4.2789 -1.5100 H 1 <0> 0.0787 13 O2 -1.0608 -4.0892 -1.4503 O.3 1 <0> -0.3827 14 C7 -1.0202 -2.6608 -1.4403 C.3 1 <0> 0.2647 15 H5 -1.8502 -2.2703 -2.0290 H 1 <0> 0.0515 16 O3 0.2151 -2.2139 -2.0028 O.3 1 <0> -0.5165 17 C8 -2.2113 -6.1699 -1.0153 C.3 1 <0> 0.0800 18 O4 -2.1752 -6.5682 -2.3872 O.3 1 <0> -0.5621 19 O5 -1.3530 -4.7435 1.3072 O.3 1 <0> -0.5365 20 O6 -2.5131 -2.2867 1.9863 O.3 1 <0> -0.5392 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0926 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0860 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0868 24 H9 -2.0023 -0.2203 0.0200 H 1 <0> 0.3991 25 H10 0.3559 -2.4960 -2.9170 H 1 <0> 0.3845 26 H11 -1.3149 -6.5281 -0.5092 H 1 <0> 0.0612 27 H12 -3.0934 -6.5953 -0.5366 H 1 <0> 0.0661 28 H13 -2.1370 -7.5256 -2.5180 H 1 <0> 0.3857 29 H14 -1.2935 -5.7086 1.2988 H 1 <0> 0.3787 30 H15 -3.3112 -2.5903 2.4401 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC02133555 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1299 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0409 3 C3 0.0061 -0.6954 -1.1674 C.2 1 <0> -0.2658 4 C4 0.0259 -2.1051 -1.1488 C.2 1 <0> 0.5122 5 O1 0.0297 -2.7124 -2.2045 O.2 1 <0> -0.4635 6 O2 0.0411 -2.7950 0.0025 O.3 1 <0> -0.2707 7 C5 0.0380 -2.1693 1.1991 C.ar 1 <0> 0.1874 8 C6 0.0243 -0.7629 1.2543 C.ar 1 <0> -0.1873 9 C7 0.0261 -0.1105 2.4922 C.ar 1 <0> -0.0148 10 C8 0.0465 -0.8421 3.6444 C.ar 1 <0> -0.2031 11 C9 0.0655 -2.2344 3.5961 C.ar 1 <0> 0.1866 12 C10 0.0533 -2.8969 2.3791 C.ar 1 <0> -0.1696 13 O3 0.0862 -2.9478 4.7507 O.3 1 <0> -0.2869 14 C11 0.0871 -2.2057 5.9719 C.3 1 <0> 0.2268 15 H1 0.8633 -1.4416 5.9323 H 1 <0> 0.0779 16 C12 0.3612 -3.1517 7.1440 C.3 1 <0> 0.0617 17 H2 -0.3916 -3.9398 7.1598 H 1 <0> 0.0944 18 C13 0.3009 -2.3599 8.4539 C.3 1 <0> 0.0868 19 H3 1.0860 -1.6038 8.4593 H 1 <0> 0.0773 20 C14 -1.0669 -1.6793 8.5638 C.3 1 <0> 0.0862 21 H4 -1.0986 -1.0689 9.4663 H 1 <0> 0.0888 22 C15 -1.2859 -0.7902 7.3369 C.3 1 <0> 0.1094 23 H5 -0.5277 -0.0074 7.3153 H 1 <0> 0.0877 24 O4 -1.1863 -1.5826 6.1519 O.3 1 <0> -0.3672 25 C16 -2.6751 -0.1532 7.4098 C.3 1 <0> 0.0888 26 O5 -2.8351 0.7657 6.3272 O.3 1 <0> -0.5682 27 O6 -2.0916 -2.6735 8.6236 O.3 1 <0> -0.5454 28 O7 0.4850 -3.2480 9.5582 O.3 1 <0> -0.5529 29 O8 1.6581 -3.7330 6.9952 O.3 1 <0> -0.5572 30 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0920 31 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0853 32 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0816 33 H9 -0.0061 -0.1665 -2.1090 H 1 <0> 0.1635 34 H10 0.0118 0.9686 2.5359 H 1 <0> 0.1450 35 H11 0.0483 -0.3384 4.5997 H 1 <0> 0.1410 36 H12 0.0678 -3.9764 2.3498 H 1 <0> 0.1537 37 H13 -3.4355 -0.9311 7.3415 H 1 <0> 0.0705 38 H14 -2.7822 0.3776 8.3558 H 1 <0> 0.0677 39 H15 -3.6949 1.2079 6.3105 H 1 <0> 0.3862 40 H16 -2.0118 -3.2758 9.3759 H 1 <0> 0.3907 41 H17 1.3300 -3.7181 9.5482 H 1 <0> 0.3970 42 H18 1.7682 -4.2463 6.1831 H 1 <0> 0.3954 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 9 34 1 17 10 11 ar 18 10 35 1 19 11 12 ar 20 11 13 1 21 12 36 1 22 13 14 1 23 14 15 1 24 14 24 1 25 14 16 1 26 16 17 1 27 16 18 1 28 16 29 1 29 18 19 1 30 18 20 1 31 18 28 1 32 20 21 1 33 20 22 1 34 20 27 1 35 22 23 1 36 22 24 1 37 22 25 1 38 25 26 1 39 25 37 1 40 25 38 1 41 26 39 1 42 27 40 1 43 28 41 1 44 29 42 1 @MOLECULE ZINC00034159 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1813 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0025 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1543 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1390 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1539 6 C4 0.7625 -2.0177 1.2333 C.ar 1 <0> -0.1527 7 C5 -0.3520 -2.7249 1.6445 C.ar 1 <0> -0.1438 8 C6 -0.3383 -4.1072 1.6387 C.ar 1 <0> -0.1133 9 C7 0.7941 -4.7871 1.2197 C.ar 1 <0> 0.1042 10 C8 1.9157 -4.0753 0.8054 C.ar 1 <0> 0.1039 11 C9 1.8936 -2.6898 0.8091 C.ar 1 <0> -0.1075 12 O1 3.0295 -4.7380 0.3933 O.3 1 <0> -0.4800 13 O2 0.8095 -6.1469 1.2139 O.3 1 <0> -0.4808 14 O3 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5248 15 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6414 16 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1107 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0864 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0903 19 H6 -1.2352 -2.1962 1.9713 H 1 <0> 0.1238 20 H7 -1.2100 -4.6573 1.9612 H 1 <0> 0.1471 21 H8 2.7615 -2.1350 0.4844 H 1 <0> 0.1459 22 H9 3.0453 -4.9292 -0.5545 H 1 <0> 0.3986 23 H10 0.5074 -6.5401 0.3837 H 1 <0> 0.3991 24 H11 -0.8437 -0.3483 2.4905 H 1 <0> 0.3679 25 H12 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4415 26 H13 -1.3624 -1.5214 0.0069 H 1 <0> 0.4331 27 H14 -1.8484 -0.1871 0.8426 H 1 <0> 0.4283 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE ZINC00001579 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1882 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0601 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1370 4 N1 0.7126 -0.4907 1.1921 N.3 1 <0> -0.4382 5 N2 -0.1488 -0.6713 2.2368 N.am 1 <0> -0.5711 6 C4 0.3134 -1.1153 3.4224 C.2 1 <0> 0.5585 7 O1 1.4965 -1.3550 3.5620 O.2 1 <0> -0.5148 8 C5 -0.6208 -1.3112 4.5553 C.ar 1 <0> -0.0819 9 C6 -1.9866 -1.0471 4.4143 C.ar 1 <0> -0.1465 10 C7 -2.8221 -1.2440 5.4968 C.ar 1 <0> 0.0996 11 N3 -2.3474 -1.6737 6.6489 N.ar 1 <0> -0.4679 12 C8 -1.0673 -1.9346 6.8244 C.ar 1 <0> 0.1012 13 C9 -0.1622 -1.7710 5.7936 C.ar 1 <0> -0.1136 14 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0650 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0718 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0543 17 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0871 18 H5 1.7408 -0.1202 -1.2645 H 1 <0> 0.0616 19 H6 0.7330 -1.5874 -1.2628 H 1 <0> 0.0675 20 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0674 21 H8 1.4629 0.1343 1.4461 H 1 <0> 0.3475 22 H9 -1.0932 -0.4800 2.1253 H 1 <0> 0.3997 23 H10 -2.3823 -0.6941 3.4735 H 1 <0> 0.1363 24 H11 -3.8785 -1.0427 5.3977 H 1 <0> 0.1640 25 H12 -0.7219 -2.2846 7.7859 H 1 <0> 0.1668 26 H13 0.8845 -1.9910 5.9431 H 1 <0> 0.1509 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 17 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 5 6 am 14 5 22 1 15 6 7 2 16 6 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 23 1 21 10 11 ar 22 10 24 1 23 11 12 ar 24 12 13 ar 25 12 25 1 26 13 26 1 @MOLECULE ZINC00034158 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1801 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0035 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1546 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1400 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1533 6 C4 0.8700 -2.0108 1.1719 C.ar 1 <0> -0.1592 7 C5 1.9216 -2.5820 0.4795 C.ar 1 <0> -0.1383 8 C6 2.0433 -3.9574 0.4127 C.ar 1 <0> -0.1150 9 C7 1.1104 -4.7668 1.0409 C.ar 1 <0> 0.1052 10 C8 0.0523 -4.1920 1.7382 C.ar 1 <0> 0.1013 11 C9 -0.0612 -2.8126 1.8053 C.ar 1 <0> -0.1077 12 O1 -0.8658 -4.9821 2.3564 O.3 1 <0> -0.4833 13 O2 1.2285 -6.1201 0.9758 O.3 1 <0> -0.4839 14 O3 2.0438 0.0763 1.2925 O.3 1 <0> -0.5255 15 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6401 16 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0898 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0862 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1105 19 H6 2.6493 -1.9522 -0.0105 H 1 <0> 0.1273 20 H7 2.8653 -4.4011 -0.1294 H 1 <0> 0.1467 21 H8 -0.8794 -2.3639 2.3490 H 1 <0> 0.1452 22 H9 -0.6425 -5.2031 3.2709 H 1 <0> 0.4017 23 H10 1.7517 -6.5042 1.6926 H 1 <0> 0.4022 24 H11 2.5975 -0.1276 0.5263 H 1 <0> 0.3690 25 H12 0.7033 -1.4867 -1.2121 H 1 <0> 0.4348 26 H13 0.2017 -0.1436 -2.0240 H 1 <0> 0.4414 27 H14 1.6363 -0.1286 -1.2138 H 1 <0> 0.4272 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE ZINC04658565 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0144 1.2089 0.0087 C.2 1 <0> 0.4523 2 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5583 3 C2 1.2716 1.9749 0.0005 C.2 1 <0> 0.4935 4 O2 2.3365 1.3793 -0.0128 O.co2 1 <0> -0.6471 5 O3 1.2551 3.1950 0.0072 O.co2 1 <0> -0.6737 6 N1 -1.1906 1.8669 0.0178 N.am 1 <0> -0.8483 7 H1 -2.0240 1.3705 0.0191 H 1 <0> 0.3772 8 H2 -1.2038 2.8368 0.0232 H 1 <0> 0.4044 @BOND 1 1 2 2 2 1 3 1 3 1 6 am 4 3 4 2 5 3 5 1 6 6 7 1 7 6 8 1 @MOLECULE ZINC00001575 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1076 2 C2 1.1697 2.0867 0.0021 C.ar 1 <0> -0.1315 3 C3 2.3802 1.4100 -0.0131 C.ar 1 <0> 0.1448 4 C4 2.3966 0.0221 -0.0208 C.ar 1 <0> -0.1251 5 C5 1.2075 -0.6816 -0.0132 C.ar 1 <0> -0.0575 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1153 7 C7 -1.2934 -0.7739 0.0103 C.3 1 <0> -0.0843 8 C8 -1.7456 -1.0267 -1.4293 C.3 1 <0> -0.0443 9 H1 -0.9472 -1.5255 -1.9787 H 1 <0> 0.1337 10 C9 -2.9735 -1.9005 -1.4241 C.2 1 <0> 0.4892 11 O1 -4.0818 -1.3941 -1.3808 O.co2 1 <0> -0.6660 12 O2 -2.8586 -3.1136 -1.4631 O.co2 1 <0> -0.6329 13 N1 -2.0590 0.2544 -2.0763 N.4 1 <0> -0.6155 14 I1 4.2225 -1.0048 -0.0444 I 1 <0> -0.0137 15 O3 3.5483 2.1047 -0.0210 O.3 1 <0> -0.4858 16 H2 -0.9594 1.9048 0.0260 H 1 <0> 0.1345 17 H3 1.1542 3.1666 0.0077 H 1 <0> 0.1431 18 H4 1.2195 -1.7615 -0.0195 H 1 <0> 0.1415 19 H5 -1.1462 -1.7274 0.5176 H 1 <0> 0.1184 20 H6 -2.0554 -0.1972 0.5345 H 1 <0> 0.0988 21 H7 -2.7981 0.7160 -1.5677 H 1 <0> 0.4326 22 H8 -1.2369 0.8394 -2.0798 H 1 <0> 0.4116 23 H9 3.8950 2.3012 0.8601 H 1 <0> 0.3993 24 H10 -2.3572 0.0877 -3.0257 H 1 <0> 0.4321 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 24 1 24 15 23 1 @MOLECULE ZINC03869422 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3492 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5980 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5032 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0988 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3010 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5562 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4493 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3037 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4778 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3061 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1198 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0346 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0878 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0466 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0898 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0857 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1030 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3399 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1491 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7562 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.1837 22 O3 3.7917 -8.3409 -1.1864 O.2 1 <0> -1.0515 23 O4 1.6555 -9.6751 -1.3365 O.3 1 <0> -1.0682 24 O5 2.5438 -8.4754 -3.4363 O.3 1 <0> -1.0800 25 S1 3.3305 -9.6789 -3.9353 S.o2 1 <0> 2.7740 26 O6 3.6840 -9.4078 -5.3201 O.2 1 <0> -1.0985 27 O7 4.5066 -9.7959 -3.0872 O.2 1 <0> -1.0561 28 O8 2.4560 -10.8350 -3.8141 O.3 1 <0> -1.0778 29 O9 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5241 30 O10 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5309 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8223 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1999 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2262 34 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0751 35 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0733 36 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3717 37 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3774 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4061 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4186 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 2 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC00034157 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1808 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0061 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1446 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1462 5 H2 0.2319 -0.1594 2.1383 H 1 <0> 0.1297 6 C4 0.7625 -2.0177 1.2333 C.ar 1 <0> -0.1647 7 C5 1.7500 -2.6903 0.5377 C.ar 1 <0> -0.0934 8 C6 1.7731 -4.0725 0.5270 C.ar 1 <0> -0.1171 9 C7 0.8054 -4.7869 1.2148 C.ar 1 <0> 0.1066 10 C8 -0.1883 -4.1099 1.9154 C.ar 1 <0> 0.0946 11 C9 -0.2029 -2.7244 1.9259 C.ar 1 <0> -0.1418 12 O1 -1.1403 -4.8066 2.5920 O.3 1 <0> -0.4856 13 O2 0.8264 -6.1466 1.2050 O.3 1 <0> -0.4845 14 O3 2.0827 -0.0163 1.2314 O.3 1 <0> -0.5207 15 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6327 16 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1140 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0860 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0851 19 H6 2.5049 -2.1347 0.0011 H 1 <0> 0.1359 20 H7 2.5452 -4.5955 -0.0178 H 1 <0> 0.1464 21 H8 -0.9708 -2.1966 2.4719 H 1 <0> 0.1379 22 H9 -0.9053 -5.0052 3.5087 H 1 <0> 0.4009 23 H10 1.3430 -6.5372 1.9231 H 1 <0> 0.4020 24 H11 2.5972 -0.2904 0.4599 H 1 <0> 0.3880 25 H12 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4403 26 H13 -1.3624 -1.5214 0.0069 H 1 <0> 0.4350 27 H14 -1.8484 -0.1871 0.8426 H 1 <0> 0.4342 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 19 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 12 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE ZINC00001554 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1527 2 C2 1.1702 2.0889 0.0021 C.ar 1 <0> -0.1151 3 C3 2.3835 1.4309 -0.0134 C.ar 1 <0> -0.1702 4 C4 2.4229 0.0443 -0.0217 C.ar 1 <0> 0.1356 5 C5 1.2241 -0.6847 -0.0137 C.ar 1 <0> -0.1640 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0724 7 C7 1.2522 -2.1560 -0.0228 C.2 1 <0> 0.5187 8 O1 0.2046 -2.7878 -0.0157 O.co2 1 <0> -0.6925 9 O2 2.3231 -2.7473 -0.0373 O.co2 1 <0> -0.6721 10 O3 3.6142 -0.6033 -0.0378 O.3 1 <0> -0.4761 11 H1 -0.9605 1.8974 0.0259 H 1 <0> 0.1154 12 H2 1.1454 3.1686 0.0081 H 1 <0> 0.1153 13 H3 3.3036 1.9965 -0.0195 H 1 <0> 0.1186 14 H4 -0.9253 -0.5576 0.0082 H 1 <0> 0.1285 15 H5 3.9689 -0.7962 0.8408 H 1 <0> 0.3830 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 9 1 15 10 15 1 @MOLECULE ZINC19735138 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0201 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.1319 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5082 4 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.2711 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4685 6 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4593 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.1469 8 C5 1.7681 3.7150 1.4200 C.2 1 <0> 0.4961 9 O1 1.4578 2.9807 2.3425 O.co2 1 <0> -0.6868 10 O2 2.1180 4.8612 1.6444 O.co2 1 <0> -0.6659 11 H2 -0.8984 1.9597 0.0252 H 1 <0> 0.2168 12 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.2576 13 H4 2.7129 3.2695 -0.4410 H 1 <0> 0.0937 14 H5 1.0231 3.8121 -0.5774 H 1 <0> 0.1112 15 H6 -0.7811 -0.5763 0.0069 H 1 <0> 0.4587 @BOND 1 1 5 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 12 1 10 5 15 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC03869423 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3528 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5965 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5034 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1075 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3116 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5389 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4660 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2726 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4716 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3134 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1268 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0350 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0871 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0494 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0937 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0881 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1143 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3430 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1337 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7542 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.1833 22 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.0527 23 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.0684 24 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0798 25 S1 1.7959 -9.2766 4.8392 S.o2 1 <0> 2.7740 26 O6 2.9116 -9.1351 5.7619 O.2 1 <0> -1.0985 27 O7 0.5295 -8.9185 5.4590 O.2 1 <0> -1.0564 28 O8 1.7518 -10.6009 4.2390 O.3 1 <0> -1.0777 29 O9 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5284 30 O10 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5293 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8230 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2018 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2260 34 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0705 35 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0703 36 H9 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3800 37 H10 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3804 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4066 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4174 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 2 37 25 28 1 38 29 36 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC00895342 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0671 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0448 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1396 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4902 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.6310 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.6669 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6097 8 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.5876 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0945 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0667 11 H4 0.6196 -1.5013 1.2434 H 1 <0> 0.4319 12 H5 1.5497 -0.1437 1.3247 H 1 <0> 0.4219 13 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3984 14 H7 0.0633 -0.1678 2.0352 H 1 <0> 0.4299 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 14 1 13 8 13 1 @MOLECULE ZINC12496598 77 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.2103 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0906 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1061 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0179 5 H2 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1732 6 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.5405 7 O1 -1.6093 -2.5643 1.2025 O.2 1 <0> -0.5167 8 N1 -1.1784 -2.7928 -0.9617 N.am 1 <0> -0.5771 9 C5 -0.9196 -2.2842 -2.3211 C.3 1 <0> 0.0817 10 C6 -0.1275 -3.4152 -3.0235 C.3 1 <0> -0.1321 11 C7 -0.8095 -4.6813 -2.4409 C.3 1 <0> -0.1313 12 C8 -1.1311 -4.2620 -0.9911 C.3 1 <0> 0.1183 13 H3 -2.0976 -4.6699 -0.6950 H 1 <0> 0.1143 14 C9 -0.0550 -4.7588 -0.0605 C.2 1 <0> 0.5140 15 O2 0.6134 -3.9679 0.5709 O.2 1 <0> -0.5256 16 N2 0.1647 -6.0821 0.0702 N.am 1 <0> -0.7029 17 C10 1.2108 -6.5652 0.9749 C.3 1 <0> 0.1389 18 H4 2.0499 -5.8694 0.9645 H 1 <0> 0.1089 19 C11 0.6502 -6.6668 2.3948 C.3 1 <0> -0.1257 20 C12 0.2900 -5.2691 2.9022 C.3 1 <0> -0.1204 21 C13 -0.2707 -5.3707 4.3222 C.3 1 <0> 0.0889 22 N3 -0.6156 -4.0323 4.8080 N.pl3 1 <0> -0.6866 23 C14 -1.1385 -3.8736 6.0620 C.cat 1 <0> 0.7378 24 N4 -1.4520 -2.6568 6.5037 N.pl3 1 <0> -0.8004 25 N5 -1.3340 -4.9359 6.8413 N.pl3 1 <0> -0.7904 26 C15 1.6792 -7.9238 0.5213 C.2 1 <0> 0.5079 27 O3 1.1876 -8.4380 -0.4609 O.2 1 <0> -0.5301 28 N6 2.6445 -8.5675 1.2072 N.am 1 <0> -0.6867 29 C16 3.0998 -9.8883 0.7663 C.3 1 <0> 0.0732 30 H5 3.0777 -9.9354 -0.3225 H 1 <0> 0.0871 31 C17 4.5290 -10.1255 1.2582 C.3 1 <0> -0.1105 32 C18 5.4724 -9.1266 0.5851 C.3 1 <0> -0.1156 33 C19 6.9016 -9.3638 1.0770 C.3 1 <0> -0.1540 34 C20 7.8450 -8.3648 0.4039 C.3 1 <0> -0.0087 35 N7 9.2173 -8.5926 0.8761 N.4 1 <0> -0.6387 36 C21 2.1909 -10.9482 1.3334 C.2 1 <0> 0.4875 37 O4 1.2501 -10.6298 2.0405 O.co2 1 <0> -0.6851 38 O5 2.3965 -12.1240 1.0853 O.co2 1 <0> -0.6832 39 N8 -2.1568 0.0360 1.1574 N.4 1 <0> -0.6181 40 O6 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5588 41 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0966 42 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0903 43 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0638 44 H9 -1.8589 -2.0989 -2.8420 H 1 <0> 0.0926 45 H10 -0.3226 -1.3733 -2.2780 H 1 <0> 0.0827 46 H11 -0.2530 -3.3665 -4.1051 H 1 <0> 0.1038 47 H12 0.9276 -3.3799 -2.7521 H 1 <0> 0.0831 48 H13 -1.7217 -4.9151 -2.9900 H 1 <0> 0.1019 49 H14 -0.1237 -5.5283 -2.4518 H 1 <0> 0.1015 50 H15 -0.3699 -6.7147 -0.4347 H 1 <0> 0.4164 51 H16 -0.2424 -7.2925 2.3891 H 1 <0> 0.0866 52 H17 1.3999 -7.1094 3.0507 H 1 <0> 0.0875 53 H18 1.1825 -4.6434 2.9079 H 1 <0> 0.0823 54 H19 -0.4598 -4.8265 2.2464 H 1 <0> 0.0896 55 H20 -1.1633 -5.9964 4.3164 H 1 <0> 0.0921 56 H21 0.4790 -5.8133 4.9780 H 1 <0> 0.0922 57 H22 -0.4732 -3.2587 4.2404 H 1 <0> 0.4335 58 H23 -1.8228 -2.5442 7.3929 H 1 <0> 0.4410 59 H24 -1.1056 -5.8221 6.5197 H 1 <0> 0.4425 60 H25 -1.7048 -4.8233 7.7306 H 1 <0> 0.4411 61 H26 3.0377 -8.1563 1.9928 H 1 <0> 0.3879 62 H27 4.5683 -9.9907 2.3391 H 1 <0> 0.0647 63 H28 4.8358 -11.1409 1.0072 H 1 <0> 0.0912 64 H29 5.4331 -9.2613 -0.4959 H 1 <0> 0.0739 65 H30 5.1656 -8.1112 0.8360 H 1 <0> 0.0660 66 H31 6.9409 -9.2290 2.1579 H 1 <0> 0.0867 67 H32 7.2085 -10.3791 0.8260 H 1 <0> 0.0920 68 H33 7.8058 -8.4996 -0.6771 H 1 <0> 0.1333 69 H34 7.5382 -7.3495 0.6548 H 1 <0> 0.1291 70 H35 9.2537 -8.4678 1.8767 H 1 <0> 0.4342 71 H36 9.5013 -9.5325 0.6438 H 1 <0> 0.4375 72 H37 -3.1034 -0.3132 1.1646 H 1 <0> 0.4404 73 H38 -1.6939 -0.2293 2.0138 H 1 <0> 0.4431 74 H39 1.6114 -0.1800 1.2187 H 1 <0> 0.4078 75 H40 -1.3096 -1.8832 5.9361 H 1 <0> 0.4352 76 H41 9.8394 -7.9338 0.4322 H 1 <0> 0.4364 77 H42 -2.1700 1.0420 1.0800 H 1 <0> 0.4414 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 40 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 2 12 6 8 am 13 8 12 1 14 8 9 1 15 9 10 1 16 9 44 1 17 9 45 1 18 10 11 1 19 10 46 1 20 10 47 1 21 11 12 1 22 11 48 1 23 11 49 1 24 12 13 1 25 12 14 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 50 1 30 17 18 1 31 17 19 1 32 17 26 1 33 19 20 1 34 19 51 1 35 19 52 1 36 20 21 1 37 20 53 1 38 20 54 1 39 21 22 1 40 21 55 1 41 21 56 1 42 22 23 1 43 22 57 1 44 23 24 2 45 23 25 1 46 24 58 1 47 24 75 1 48 25 59 1 49 25 60 1 50 26 27 2 51 26 28 am 52 28 29 1 53 28 61 1 54 29 30 1 55 29 31 1 56 29 36 1 57 31 32 1 58 31 62 1 59 31 63 1 60 32 33 1 61 32 64 1 62 32 65 1 63 33 34 1 64 33 66 1 65 33 67 1 66 34 35 1 67 34 68 1 68 34 69 1 69 35 70 1 70 35 71 1 71 35 76 1 72 36 37 2 73 36 38 1 74 39 72 1 75 39 73 1 76 39 77 1 77 40 74 1 @MOLECULE ZINC00895302 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1142 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1236 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1005 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0963 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1005 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1236 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1155 8 O1 4.1410 -0.9464 1.3041 O.3 1 <0> -0.5681 9 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1239 10 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1247 11 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1227 12 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1227 13 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1247 14 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0554 15 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0554 16 H8 4.9830 -1.4173 1.3693 H 1 <0> 0.3817 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 12 1 12 6 13 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 16 1 @MOLECULE ZINC38349969 81 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4046 1.1828 -1.7434 C.3 1 <0> -0.1552 2 C2 0.4174 -0.3303 -1.4618 C.3 1 <0> -0.0252 3 C3 1.3516 -0.9928 -2.4662 C.3 1 <0> -0.1113 4 C4 2.8211 -0.6824 -2.1410 C.3 1 <0> -0.1108 5 C5 3.1040 -1.2193 -0.7392 C.3 1 <0> -0.0621 6 H1 2.6623 -2.2484 -0.7158 H 1 <0> 0.0606 7 C6 2.3128 -0.4095 0.2806 C.3 1 <0> -0.0306 8 C7 0.8214 -0.5839 -0.0186 C.3 1 <0> -0.0546 9 H2 0.5955 -1.6428 0.2307 H 1 <0> 0.0601 10 C8 -0.0308 0.2742 0.9144 C.3 1 <0> -0.0731 11 C9 -1.4783 0.1660 0.5384 C.2 1 <0> -0.1739 12 C10 -1.9245 -0.3152 -0.5936 C.2 1 <0> -0.0489 13 C11 -1.0204 -0.8350 -1.6699 C.3 1 <0> 0.0081 14 C12 -1.5150 -0.4902 -3.0670 C.3 1 <0> -0.0980 15 C13 -3.0264 -0.6748 -3.2008 C.3 1 <0> -0.0855 16 C14 -3.7704 0.1711 -2.1735 C.3 1 <0> -0.1135 17 C15 -3.4325 -0.3199 -0.7691 C.3 1 <0> -0.0159 18 H3 -3.8663 0.3761 -0.0352 H 1 <0> 0.0695 19 C16 -3.9817 -1.7200 -0.5304 C.3 1 <0> -0.0992 20 C17 -5.4944 -1.7676 -0.7552 C.3 1 <0> -0.0625 21 C18 -5.8186 -1.2967 -2.1712 C.3 1 <0> -0.1016 22 C19 -5.2772 0.1070 -2.4167 C.3 1 <0> -0.0917 23 C20 -6.2153 -0.9034 0.2769 C.3 1 <0> -0.1395 24 C21 -5.9667 -3.2214 -0.5995 C.3 1 <0> -0.1398 25 C22 -3.3464 1.6168 -2.3030 C.2 1 <0> 0.5074 26 O1 -3.5207 2.2115 -3.3529 O.co2 1 <0> -0.7084 27 O2 -2.8302 2.1877 -1.3574 O.co2 1 <0> -0.6829 28 C23 -0.9990 -2.3657 -1.5554 C.3 1 <0> -0.1507 29 C24 2.5801 -0.9876 1.6810 C.3 1 <0> -0.1038 30 C25 4.0749 -0.9263 1.9852 C.3 1 <0> 0.0768 31 H4 4.4383 0.0980 1.9524 H 1 <0> 0.0694 32 C26 4.8447 -1.7927 0.9951 C.3 1 <0> 0.0883 33 H5 4.5482 -2.8388 1.1284 H 1 <0> 0.0577 34 C27 4.5788 -1.3850 -0.4542 C.3 1 <0> -0.0354 35 C28 5.3961 -0.1427 -0.8063 C.3 1 <0> -0.1372 36 C29 5.1134 -2.5417 -1.3354 C.3 1 <0> -0.1454 37 O3 6.2478 -1.6828 1.2615 O.3 1 <0> -0.5613 38 O4 4.2960 -1.4304 3.3122 O.3 1 <0> -0.5702 39 C30 2.7116 1.0610 0.2936 C.3 1 <0> -0.1570 40 H6 1.4040 1.5896 -1.5888 H 1 <0> 0.0470 41 H7 0.0964 1.3580 -2.7741 H 1 <0> 0.0509 42 H8 -0.2957 1.6725 -1.0666 H 1 <0> 0.0823 43 H9 1.2467 -2.0747 -2.4781 H 1 <0> 0.0619 44 H10 1.1361 -0.6099 -3.4700 H 1 <0> 0.0610 45 H11 3.4429 -1.2007 -2.8750 H 1 <0> 0.0574 46 H12 3.0038 0.3803 -2.2144 H 1 <0> 0.0698 47 H13 0.0872 -0.0920 1.9428 H 1 <0> 0.0528 48 H14 0.2611 1.3201 0.8951 H 1 <0> 0.0731 49 H15 -2.2152 0.5099 1.2541 H 1 <0> 0.0910 50 H16 -1.2442 0.5066 -3.3909 H 1 <0> 0.0733 51 H17 -1.0341 -1.1896 -3.7787 H 1 <0> 0.0380 52 H18 -3.3331 -0.3645 -4.2057 H 1 <0> 0.0523 53 H19 -3.2855 -1.7259 -3.0730 H 1 <0> 0.0441 54 H20 -3.5217 -2.4306 -1.2193 H 1 <0> 0.0608 55 H21 -3.7626 -2.0319 0.4933 H 1 <0> 0.0491 56 H22 -5.3812 -1.9895 -2.8936 H 1 <0> 0.0551 57 H23 -6.9042 -1.2949 -2.3083 H 1 <0> 0.0480 58 H24 -5.7797 0.8258 -1.7695 H 1 <0> 0.0509 59 H25 -5.4765 0.3906 -3.4567 H 1 <0> 0.0570 60 H26 -5.8762 0.1286 0.1872 H 1 <0> 0.0624 61 H27 -7.2902 -0.9491 0.1018 H 1 <0> 0.0466 62 H28 -5.9943 -1.2728 1.2782 H 1 <0> 0.0479 63 H29 -5.7290 -3.5752 0.4037 H 1 <0> 0.0491 64 H30 -7.0441 -3.2723 -0.7569 H 1 <0> 0.0485 65 H31 -5.4621 -3.8482 -1.3348 H 1 <0> 0.0495 66 H32 -0.7730 -2.6501 -0.5277 H 1 <0> 0.0500 67 H33 -1.9734 -2.7648 -1.8369 H 1 <0> 0.0568 68 H34 -0.2352 -2.7691 -2.2203 H 1 <0> 0.0534 69 H35 2.0327 -0.4010 2.4174 H 1 <0> 0.0766 70 H36 2.2405 -2.0221 1.7095 H 1 <0> 0.0674 71 H37 5.1262 0.6722 -0.1346 H 1 <0> 0.0572 72 H38 6.4580 -0.3643 -0.7003 H 1 <0> 0.0599 73 H39 5.1870 0.1502 -1.8352 H 1 <0> 0.0554 74 H40 4.9595 -2.2985 -2.3868 H 1 <0> 0.0580 75 H41 6.1780 -2.6801 -1.1467 H 1 <0> 0.0586 76 H42 4.5790 -3.4602 -1.0929 H 1 <0> 0.0492 77 H43 6.5028 -1.9667 2.1500 H 1 <0> 0.3693 78 H44 5.2236 -1.4261 3.5851 H 1 <0> 0.3693 79 H45 2.7373 1.4395 -0.7282 H 1 <0> 0.0695 80 H46 1.9846 1.6295 0.8735 H 1 <0> 0.0637 81 H47 3.6983 1.1659 0.7449 H 1 <0> 0.0531 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 1 15 5 34 1 16 5 7 1 17 7 8 1 18 7 29 1 19 7 39 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 47 1 24 10 48 1 25 11 12 2 26 11 49 1 27 12 17 1 28 12 13 1 29 13 14 1 30 13 28 1 31 14 15 1 32 14 50 1 33 14 51 1 34 15 16 1 35 15 52 1 36 15 53 1 37 16 22 1 38 16 17 1 39 16 25 1 40 17 18 1 41 17 19 1 42 19 20 1 43 19 54 1 44 19 55 1 45 20 21 1 46 20 23 1 47 20 24 1 48 21 22 1 49 21 56 1 50 21 57 1 51 22 58 1 52 22 59 1 53 23 60 1 54 23 61 1 55 23 62 1 56 24 63 1 57 24 64 1 58 24 65 1 59 25 26 2 60 25 27 1 61 28 66 1 62 28 67 1 63 28 68 1 64 29 30 1 65 29 69 1 66 29 70 1 67 30 31 1 68 30 32 1 69 30 38 1 70 32 33 1 71 32 34 1 72 32 37 1 73 34 35 1 74 34 36 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 @MOLECULE ZINC00895316 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1831 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0991 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0669 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0802 5 O1 0.1431 0.0444 2.4141 O.3 1 <0> -0.5643 6 O2 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5619 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0635 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0565 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0733 10 H5 0.6803 -1.5984 1.2822 H 1 <0> 0.0528 11 H6 1.7879 -0.2080 1.1895 H 1 <0> 0.0599 12 H7 0.5623 -0.2345 3.2397 H 1 <0> 0.3792 13 H8 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3780 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 @MOLECULE ZINC00895318 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1831 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0992 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0669 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0802 5 O1 -2.1371 0.0205 1.1263 O.3 1 <0> -0.5643 6 O2 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5619 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0565 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0635 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0733 10 H5 -1.9334 -0.2470 -0.9122 H 1 <0> 0.0599 11 H6 -1.4190 -1.6203 0.0965 H 1 <0> 0.0527 12 H7 -3.0560 -0.2724 1.1960 H 1 <0> 0.3792 13 H8 1.6114 -0.1800 1.2187 H 1 <0> 0.3780 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 @MOLECULE ZINC00895330 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3880 0.0097 C.ar 1 <0> -0.1216 2 C2 1.1587 2.1055 0.0023 C.ar 1 <0> -0.1002 3 C3 2.3795 1.4398 -0.0129 C.ar 1 <0> 0.0910 4 C4 2.4019 0.0334 -0.0206 C.ar 1 <0> -0.0999 5 C5 1.2039 -0.6838 -0.0130 C.ar 1 <0> -0.1318 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0962 7 O1 -1.1679 -0.6972 0.0094 O.3 1 <0> -0.4944 8 C7 3.8159 -0.3493 -0.0361 C.2 1 <0> -0.2115 9 C8 4.5307 0.7870 -0.0369 C.2 1 <0> 0.0907 10 N1 3.6908 1.8667 -0.0231 N.pl3 1 <0> -0.5889 11 H1 3.9751 2.7941 -0.0208 H 1 <0> 0.4226 12 C9 4.3642 -1.7530 -0.0489 C.3 1 <0> -0.0467 13 C10 4.4190 -2.2661 -1.4892 C.3 1 <0> -0.0419 14 H2 4.9924 -1.5699 -2.1014 H 1 <0> 0.1308 15 C11 5.0801 -3.6201 -1.5154 C.2 1 <0> 0.4881 16 O2 4.4068 -4.6296 -1.3972 O.co2 1 <0> -0.6680 17 O3 6.2883 -3.7060 -1.6547 O.co2 1 <0> -0.6377 18 N2 3.0544 -2.3771 -2.0217 N.4 1 <0> -0.6147 19 H3 -0.9621 1.9101 0.0260 H 1 <0> 0.1370 20 H4 1.1325 3.1852 0.0080 H 1 <0> 0.1300 21 H5 1.2172 -1.7637 -0.0192 H 1 <0> 0.1261 22 H6 -1.5147 -0.8930 -0.8718 H 1 <0> 0.3901 23 H7 5.6093 0.8408 -0.0472 H 1 <0> 0.1801 24 H8 5.3681 -1.7548 0.3759 H 1 <0> 0.1129 25 H9 3.7180 -2.4009 0.5433 H 1 <0> 0.0908 26 H10 2.6118 -1.4705 -2.0042 H 1 <0> 0.4129 27 H11 3.0905 -2.7154 -2.9716 H 1 <0> 0.4278 28 H12 2.5236 -3.0215 -1.4551 H 1 <0> 0.4301 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 22 1 14 8 9 2 15 8 12 1 16 9 10 1 17 9 23 1 18 10 11 1 19 12 13 1 20 12 24 1 21 12 25 1 22 13 14 1 23 13 15 1 24 13 18 1 25 15 16 2 26 15 17 1 27 18 26 1 28 18 27 1 29 18 28 1 @MOLECULE ZINC04658594 7 6 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0088 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4702 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6798 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6932 5 F1 1.2941 1.9870 0.0004 F 1 <0> -0.2229 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0672 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0672 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 @MOLECULE ZINC00001548 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0985 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1408 3 C3 0.0058 -0.6869 -1.1981 C.ar 1 <0> -0.1156 4 C4 0.0245 -2.0722 -1.2173 C.ar 1 <0> -0.1487 5 C5 0.0397 -2.7839 -0.0379 C.ar 1 <0> -0.0773 6 C6 0.0366 -2.1061 1.1853 C.ar 1 <0> -0.1604 7 C7 0.0229 -0.7028 1.1997 C.ar 1 <0> 0.1368 8 O1 0.0250 -0.0335 2.3791 O.3 1 <0> -0.4720 9 C8 0.0523 -2.8595 2.4494 C.2 1 <0> 0.5190 10 O2 0.0681 -4.0827 2.4323 O.co2 1 <0> -0.6927 11 O3 0.0496 -2.2627 3.5173 O.co2 1 <0> -0.6721 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0633 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0572 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0631 15 H4 -0.0064 -0.1376 -2.1279 H 1 <0> 0.1147 16 H5 0.0269 -2.5966 -2.1614 H 1 <0> 0.1153 17 H6 0.0535 -3.8637 -0.0580 H 1 <0> 0.1279 18 H7 -0.8577 0.1486 2.7295 H 1 <0> 0.3808 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 15 1 9 4 5 ar 10 4 16 1 11 5 6 ar 12 5 17 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 18 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC00895347 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0775 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0283 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1462 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4942 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.6277 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.6637 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6121 8 S1 1.6831 2.1537 -0.0024 S.3 1 <0> -0.2756 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1297 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1031 11 H4 0.6196 -1.5013 1.2434 H 1 <0> 0.4353 12 H5 1.5497 -0.1437 1.3247 H 1 <0> 0.4199 13 H6 1.5368 3.4906 0.0061 H 1 <0> 0.1242 14 H7 0.0633 -0.1678 2.0352 H 1 <0> 0.4322 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 11 1 11 7 12 1 12 7 14 1 13 8 13 1 @MOLECULE ZINC00895354 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3823 0.0096 C.ar 1 <0> -0.0766 2 C2 1.1936 2.0587 0.0017 C.ar 1 <0> -0.1744 3 C3 2.3701 1.3338 -0.0134 C.ar 1 <0> 0.0970 4 N1 2.3500 0.0153 -0.0207 N.ar 1 <0> -0.4876 5 C4 1.2179 -0.6610 -0.0136 C.ar 1 <0> 0.0969 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1744 7 H1 -0.9518 1.9224 0.0259 H 1 <0> 0.1348 8 H2 1.2166 3.1385 0.0069 H 1 <0> 0.1358 9 H3 3.3170 1.8532 -0.0197 H 1 <0> 0.1564 10 H4 1.2411 -1.7407 -0.0203 H 1 <0> 0.1564 11 H5 -0.9217 -0.5635 0.0082 H 1 <0> 0.1358 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 5 6 ar 10 5 10 1 11 6 11 1 @MOLECULE ZINC00895535 23 23 0 0 0 SMALL USER_CHARGES 3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid @ATOM 1 C1 1.1755 1.7835 0.0004 C.ar 1 <0> -0.1116 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1296 3 C3 -1.2215 1.7521 0.0174 C.ar 1 <0> 0.0626 4 C4 -1.2368 3.1439 0.0304 C.ar 1 <0> 0.0791 5 C5 -0.0431 3.8467 0.0228 C.ar 1 <0> -0.1171 6 C6 1.1603 3.1655 0.0080 C.ar 1 <0> -0.0504 7 C7 2.4579 3.9317 -0.0002 C.3 1 <0> -0.1007 8 C8 2.8833 4.1988 -1.4455 C.3 1 <0> 0.0708 9 H1 2.9318 3.2558 -1.9901 H 1 <0> 0.0989 10 C9 4.2394 4.8558 -1.4567 C.2 1 <0> 0.4382 11 O1 4.3599 5.9859 -1.8670 O.co2 1 <0> -0.6299 12 O2 1.9309 5.0614 -2.0706 O.3 1 <0> -0.5568 13 O3 -2.4210 3.8123 0.0449 O.3 1 <0> -0.4962 14 O4 -2.3908 1.0577 0.0191 O.3 1 <0> -0.4949 15 H2 2.1173 1.2551 -0.0111 H 1 <0> 0.1318 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1298 17 H4 -0.0522 4.9266 0.0280 H 1 <0> 0.1312 18 H5 2.3232 4.8800 0.5200 H 1 <0> 0.0717 19 H6 3.2281 3.3473 0.5031 H 1 <0> 0.0929 20 H7 1.8351 5.9209 -1.6379 H 1 <0> 0.3690 21 H8 -2.7718 4.0101 -0.8343 H 1 <0> 0.3895 22 H9 -2.7248 0.8520 0.9030 H 1 <0> 0.3853 23 O5 5.3136 4.1856 -1.0109 O.co2 1 <0> -0.7634 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 23 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC00895360 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5389 0.0105 C.3 1 <0> -0.1429 2 C2 1.4877 1.9090 -0.0019 C.3 1 <0> -0.1183 3 C3 2.0771 0.7912 -0.8979 C.3 1 <0> -0.0512 4 H1 1.9393 1.0367 -1.9509 H 1 <0> 0.1334 5 N1 1.3058 -0.4202 -0.5467 N.4 1 <0> -0.4956 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0090 7 C5 3.5395 0.5914 -0.5937 C.2 1 <0> 0.4926 8 O1 3.9122 -0.4250 -0.0329 O.co2 1 <0> -0.6718 9 O2 4.3499 1.4461 -0.9086 O.co2 1 <0> -0.6344 10 H2 -0.5001 1.9129 0.9142 H 1 <0> 0.1043 11 H3 -0.5172 1.9225 -0.8798 H 1 <0> 0.0930 12 H4 1.6450 2.8909 -0.4483 H 1 <0> 0.1105 13 H5 1.9085 1.8666 1.0027 H 1 <0> 0.0915 14 H6 1.1629 -0.9829 -1.3720 H 1 <0> 0.4194 15 H7 -0.1103 -0.3820 1.0182 H 1 <0> 0.1235 16 H8 -0.8031 -0.3824 -0.6278 H 1 <0> 0.1234 17 H9 1.8099 -0.9552 0.1445 H 1 <0> 0.4316 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 1 12 5 14 1 13 5 17 1 14 6 15 1 15 6 16 1 16 7 8 2 17 7 9 1 @MOLECULE ZINC00895282 21 20 0 0 0 SMALL USER_CHARGES (2R)-2,4-dihydroxy-3,3-dimethyl-butanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1357 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0758 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1411 4 C4 -2.1642 1.0497 1.2777 C.3 1 <0> 0.0897 5 O1 -2.8554 1.5230 0.1200 O.3 1 <0> -0.5703 6 C5 0.0111 1.0724 2.5063 C.3 1 <0> 0.0687 7 H1 -0.4990 1.4239 3.4031 H 1 <0> 0.0958 8 C6 1.4250 1.5940 2.4956 C.2 1 <0> 0.4459 9 O2 2.3516 0.8257 2.3915 O.co2 1 <0> -0.6319 10 O3 0.0305 -0.3564 2.4985 O.3 1 <0> -0.5618 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0454 12 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0609 13 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0582 14 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0431 15 H6 -1.2598 3.4606 2.1720 H 1 <0> 0.0410 16 H7 0.2730 3.4864 1.2675 H 1 <0> 0.0980 17 H8 -2.1494 -0.0402 1.2717 H 1 <0> 0.0468 18 H9 -2.6744 1.4012 2.1745 H 1 <0> 0.0396 19 H10 -3.7736 1.2255 0.0610 H 1 <0> 0.3682 20 H11 0.4702 -0.7396 1.7271 H 1 <0> 0.3700 21 O4 1.6548 2.9122 2.6018 O.co2 1 <0> -0.7546 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 19 1 15 6 7 1 16 6 8 1 17 6 10 1 18 8 9 2 19 8 21 1 20 10 20 1 @MOLECULE ZINC00895180 18 17 0 0 0 SMALL USER_CHARGES 1-hydroxypropane-1,2,3-tricarboxylic acid @ATOM 1 C1 -1.7473 2.5226 0.1494 C.3 1 <0> -0.1330 2 C2 -1.4034 2.6461 -1.3363 C.3 1 <0> -0.1226 3 H1 -2.2520 3.0722 -1.8715 H 1 <0> 0.0743 4 C3 -1.0864 1.2608 -1.9032 C.3 1 <0> 0.0827 5 H2 -0.7494 1.3590 -2.9352 H 1 <0> 0.0852 6 C4 -2.3254 0.4042 -1.8588 C.2 1 <0> 0.4530 7 O1 -2.3607 -0.5705 -1.1457 O.co2 1 <0> -0.6545 8 O2 -0.0571 0.6506 -1.1220 O.3 1 <0> -0.5608 9 C5 -0.2037 3.5430 -1.5013 C.2 1 <0> 0.5078 10 O3 0.6701 3.5428 -0.6669 O.co2 1 <0> -0.6550 11 C6 -2.1782 3.8662 0.6787 C.2 1 <0> 0.4734 12 O4 -2.2073 4.8242 -0.0570 O.co2 1 <0> -0.6267 13 H3 -2.5580 1.8051 0.2763 H 1 <0> 0.0505 14 H4 -0.8699 2.1803 0.6982 H 1 <0> 0.0617 15 H5 -0.2885 0.5316 -0.1907 H 1 <0> 0.3637 16 O5 -3.3918 0.7272 -2.6072 O.co2 1 <0> -0.7788 17 O6 -0.1059 4.3422 -2.5754 O.co2 1 <0> -0.8040 18 O7 -2.5298 3.9986 1.9673 O.co2 1 <0> -0.8169 @BOND 1 1 2 1 2 1 11 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 16 1 13 8 15 1 14 9 10 2 15 9 17 1 16 11 12 2 17 11 18 1 @MOLECULE ZINC03870050 21 20 0 0 0 SMALL USER_CHARGES (2S)-2,4-dihydroxy-3,3-dimethyl-butanoic acid @ATOM 1 C1 -1.4240 1.7362 2.5073 C.3 1 <0> -0.1357 2 C2 -1.4708 2.7136 1.3312 C.3 1 <0> -0.0759 3 C3 -0.3235 3.7181 1.4569 C.3 1 <0> -0.1408 4 C4 -2.8060 3.4606 1.3415 C.3 1 <0> 0.0897 5 O1 -2.9380 4.1834 2.5672 O.3 1 <0> -0.5704 6 C5 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0688 7 H1 -1.3628 2.6361 -0.8190 H 1 <0> 0.0959 8 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4458 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6320 10 O3 -2.4010 1.0016 -0.0985 O.3 1 <0> -0.5617 11 H2 -0.4727 1.2041 2.4999 H 1 <0> 0.0608 12 H3 -1.5246 2.2875 3.4422 H 1 <0> 0.0582 13 H4 -2.2413 1.0206 2.4177 H 1 <0> 0.0454 14 H5 -0.3568 4.4145 0.6190 H 1 <0> 0.0411 15 H6 -0.4242 4.2694 2.3918 H 1 <0> 0.0432 16 H7 0.6277 3.1860 1.4495 H 1 <0> 0.0976 17 H8 -2.8393 4.1569 0.5037 H 1 <0> 0.0396 18 H9 -3.6233 2.7450 1.2520 H 1 <0> 0.0468 19 H10 -3.7632 4.6817 2.6430 H 1 <0> 0.3682 20 H11 -2.4331 0.3498 0.6151 H 1 <0> 0.3700 21 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7547 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 19 1 15 6 7 1 16 6 8 1 17 6 10 1 18 8 9 2 19 8 21 1 20 10 20 1 @MOLECULE ZINC03830635 88 87 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1671 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5380 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5287 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.4785 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1016 6 C4 -1.3627 -2.6674 -0.7932 C.3 1 <0> -0.1382 7 C5 -1.3420 -4.1972 -0.8016 C.3 1 <0> -0.1129 8 C6 -2.7247 -4.7281 -0.4178 C.3 1 <0> -0.1307 9 C7 -2.7039 -6.2580 -0.4263 C.3 1 <0> 0.1174 10 N2 -4.0278 -6.7663 -0.0588 N.am 1 <0> -0.7327 11 C8 -4.2471 -8.0948 -0.0001 C.2 1 <0> 0.5130 12 O2 -3.3484 -8.8695 -0.2515 O.2 1 <0> -0.5392 13 C9 -5.6090 -8.6178 0.3778 C.3 1 <0> -0.1281 14 C10 -5.5883 -10.1476 0.3694 C.3 1 <0> -0.1148 15 C11 -6.9502 -10.6705 0.7473 C.2 1 <0> 0.5424 16 O3 -7.8489 -9.8959 0.9987 O.2 1 <0> -0.5257 17 N3 -7.1694 -11.9990 0.8061 N.am 1 <0> -0.4774 18 C12 -8.4934 -12.5074 1.1735 C.3 1 <0> 0.1024 19 C13 -9.4523 -12.3319 -0.0057 C.3 1 <0> -0.1381 20 C14 -10.8350 -12.8628 0.3780 C.3 1 <0> -0.1132 21 C15 -11.7940 -12.6873 -0.8012 C.3 1 <0> -0.1303 22 C16 -13.1767 -13.2183 -0.4175 C.3 1 <0> 0.1168 23 N4 -14.0949 -13.0502 -1.5465 N.am 1 <0> -0.7316 24 C17 -15.3774 -13.4499 -1.4374 C.2 1 <0> 0.5117 25 O4 -15.7713 -13.9486 -0.4044 O.2 1 <0> -0.5382 26 C18 -16.3220 -13.2770 -2.5988 C.3 1 <0> -0.1275 27 C19 -17.7046 -13.8079 -2.2151 C.3 1 <0> -0.1162 28 C20 -18.6492 -13.6351 -3.3766 C.2 1 <0> 0.5457 29 O5 -18.2553 -13.1363 -4.4095 O.2 1 <0> -0.5274 30 N5 -19.9317 -14.0347 -3.2674 N.am 1 <0> -0.4797 31 C21 -20.8499 -13.8667 -4.3965 C.3 1 <0> 0.1022 32 C22 -20.5417 -14.9172 -5.4652 C.3 1 <0> -0.1417 33 C23 -21.5007 -14.7418 -6.6444 C.3 1 <0> -0.1151 34 C24 -21.1925 -15.7923 -7.7131 C.3 1 <0> -0.1519 35 C25 -22.1515 -15.6169 -8.8923 C.3 1 <0> -0.0096 36 N6 -21.8556 -16.6256 -9.9184 N.4 1 <0> -0.6386 37 O6 -20.3916 -14.6170 -2.0614 O.3 1 <0> -0.3207 38 O7 -6.1201 -12.9035 0.5126 O.3 1 <0> -0.3256 39 O8 -0.0212 0.0429 -2.3911 O.3 1 <0> -0.3293 40 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0951 41 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0866 42 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0925 43 H4 0.2813 -2.4908 -2.1740 H 1 <0> 0.0877 44 H5 0.7584 -2.4938 -0.4591 H 1 <0> 0.0912 45 H6 -1.6241 -2.3130 0.2040 H 1 <0> 0.0774 46 H7 -2.1012 -2.3101 -1.5109 H 1 <0> 0.0666 47 H8 -1.0806 -4.5515 -1.7987 H 1 <0> 0.0680 48 H9 -0.6036 -4.5545 -0.0838 H 1 <0> 0.0712 49 H10 -2.9861 -4.3738 0.5793 H 1 <0> 0.0720 50 H11 -3.4631 -4.3708 -1.1356 H 1 <0> 0.0698 51 H12 -2.4425 -6.6123 -1.4234 H 1 <0> 0.0681 52 H13 -1.9655 -6.6153 0.2915 H 1 <0> 0.0692 53 H14 -4.7466 -6.1468 0.1422 H 1 <0> 0.4025 54 H15 -5.8704 -8.2634 1.3749 H 1 <0> 0.1023 55 H16 -6.3474 -8.2605 -0.3399 H 1 <0> 0.1011 56 H17 -5.3269 -10.5019 -0.6277 H 1 <0> 0.1043 57 H18 -4.8498 -10.5049 1.0871 H 1 <0> 0.1052 58 H19 -8.4190 -13.5649 1.4270 H 1 <0> 0.0884 59 H20 -8.8696 -11.9532 2.0333 H 1 <0> 0.0918 60 H21 -9.5267 -11.2744 -0.2593 H 1 <0> 0.0776 61 H22 -9.0761 -12.8861 -0.8656 H 1 <0> 0.0667 62 H23 -10.7606 -13.9203 0.6316 H 1 <0> 0.0683 63 H24 -11.2112 -12.3086 1.2379 H 1 <0> 0.0715 64 H25 -11.8684 -11.6299 -1.0547 H 1 <0> 0.0719 65 H26 -11.4178 -13.2416 -1.6611 H 1 <0> 0.0697 66 H27 -13.1023 -14.2757 -0.1639 H 1 <0> 0.0689 67 H28 -13.5529 -12.6640 0.4424 H 1 <0> 0.0700 68 H29 -13.7798 -12.6513 -2.3727 H 1 <0> 0.4023 69 H30 -16.3963 -12.2195 -2.8524 H 1 <0> 0.1021 70 H31 -15.9457 -13.8312 -3.4587 H 1 <0> 0.1000 71 H32 -17.6303 -14.8654 -1.9616 H 1 <0> 0.1058 72 H33 -18.0809 -13.2537 -1.3552 H 1 <0> 0.1075 73 H34 -21.8765 -13.9897 -4.0514 H 1 <0> 0.0898 74 H35 -20.7261 -12.8701 -4.8203 H 1 <0> 0.0923 75 H36 -19.5152 -14.7942 -5.8103 H 1 <0> 0.0811 76 H37 -20.6656 -15.9138 -5.0414 H 1 <0> 0.0708 77 H38 -22.5273 -14.8648 -6.2993 H 1 <0> 0.0766 78 H39 -21.3769 -13.7452 -7.0682 H 1 <0> 0.0793 79 H40 -20.1659 -15.6693 -8.0582 H 1 <0> 0.0895 80 H41 -21.3163 -16.7889 -7.2893 H 1 <0> 0.0881 81 H42 -23.1781 -15.7399 -8.5472 H 1 <0> 0.1340 82 H43 -22.0277 -14.6203 -9.3161 H 1 <0> 0.1346 83 H44 -20.9053 -16.5116 -10.2379 H 1 <0> 0.4359 84 H45 -21.9702 -17.5481 -9.5261 H 1 <0> 0.4354 85 H46 -21.3244 -14.8714 -2.0782 H 1 <0> 0.3929 86 H47 -6.3726 -13.8344 0.5812 H 1 <0> 0.3926 87 H48 -0.0210 -0.5212 -3.1765 H 1 <0> 0.3923 88 H49 -22.4880 -16.5098 -10.6961 H 1 <0> 0.4389 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 39 1 9 5 6 1 10 5 43 1 11 5 44 1 12 6 7 1 13 6 45 1 14 6 46 1 15 7 8 1 16 7 47 1 17 7 48 1 18 8 9 1 19 8 49 1 20 8 50 1 21 9 10 1 22 9 51 1 23 9 52 1 24 10 11 am 25 10 53 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 54 1 30 13 55 1 31 14 15 1 32 14 56 1 33 14 57 1 34 15 16 2 35 15 17 am 36 17 18 1 37 17 38 1 38 18 19 1 39 18 58 1 40 18 59 1 41 19 20 1 42 19 60 1 43 19 61 1 44 20 21 1 45 20 62 1 46 20 63 1 47 21 22 1 48 21 64 1 49 21 65 1 50 22 23 1 51 22 66 1 52 22 67 1 53 23 24 am 54 23 68 1 55 24 25 2 56 24 26 1 57 26 27 1 58 26 69 1 59 26 70 1 60 27 28 1 61 27 71 1 62 27 72 1 63 28 29 2 64 28 30 am 65 30 31 1 66 30 37 1 67 31 32 1 68 31 73 1 69 31 74 1 70 32 33 1 71 32 75 1 72 32 76 1 73 33 34 1 74 33 77 1 75 33 78 1 76 34 35 1 77 34 79 1 78 34 80 1 79 35 36 1 80 35 81 1 81 35 82 1 82 36 83 1 83 36 84 1 84 36 88 1 85 37 85 1 86 38 86 1 87 39 87 1 @MOLECULE ZINC00001507 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3855 0.0097 C.ar 1 <0> -0.1361 2 C2 1.1646 2.0997 0.0022 C.ar 1 <0> -0.1541 3 C3 2.3809 1.4343 -0.0130 C.ar 1 <0> 0.1309 4 C4 2.4078 0.0316 -0.0208 C.ar 1 <0> -0.1484 5 C5 1.2057 -0.6831 -0.0132 C.ar 1 <0> -0.0930 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0669 7 O1 -1.1675 -0.6978 0.0095 O.3 1 <0> -0.5018 8 C7 3.6939 -0.6837 -0.0374 C.2 1 <0> 0.5197 9 O2 3.7134 -1.9069 -0.0442 O.co2 1 <0> -0.6895 10 O3 4.7434 -0.0551 -0.0445 O.co2 1 <0> -0.6688 11 O4 3.5413 2.1373 -0.0207 O.3 1 <0> -0.4744 12 H1 -0.9609 1.9096 0.0260 H 1 <0> 0.1224 13 H2 1.1414 3.1795 0.0079 H 1 <0> 0.1248 14 H3 1.2179 -1.7630 -0.0195 H 1 <0> 0.1353 15 H4 -1.5142 -0.8937 -0.8717 H 1 <0> 0.3813 16 H5 3.8863 2.3366 0.8604 H 1 <0> 0.3846 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 8 9 2 15 8 10 1 16 11 16 1 @MOLECULE ZINC04811698 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1669 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1080 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1143 4 C4 2.1995 -0.1084 1.1187 C.2 1 <0> 0.5442 5 O1 2.8721 -0.4626 0.1742 O.2 1 <0> -0.4601 6 N1 2.7200 0.6584 2.1002 N.am 1 <0> -0.6677 7 C5 1.9914 1.0572 3.1491 C.2 1 <0> 0.7176 8 O2 2.5397 1.7460 3.9863 O.2 1 <0> -0.5231 9 N2 0.7030 0.7533 3.3432 N.am 1 <0> -0.6679 10 C6 0.0081 -0.0053 2.4691 C.2 1 <0> 0.5449 11 O3 -1.1591 -0.2729 2.6584 O.2 1 <0> -0.4596 12 C7 0.6729 -2.0393 1.2414 C.3 1 <0> -0.1071 13 C8 1.4046 -2.5831 2.4702 C.3 1 <0> -0.1280 14 C9 1.3355 -4.1115 2.4701 C.3 1 <0> -0.0927 15 C10 2.1713 -4.6599 3.6283 C.3 1 <0> -0.1498 16 C11 -0.1191 -4.5562 2.6355 C.3 1 <0> -0.1518 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0545 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0776 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0555 20 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0974 21 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0973 22 H6 3.6500 0.9281 2.0436 H 1 <0> 0.4360 23 H7 0.2549 1.0878 4.1358 H 1 <0> 0.4360 24 H8 -0.3697 -2.3559 1.2698 H 1 <0> 0.0999 25 H9 1.1450 -2.4243 0.3375 H 1 <0> 0.0976 26 H10 2.4473 -2.2665 2.4418 H 1 <0> 0.0620 27 H11 0.9325 -2.1981 3.3741 H 1 <0> 0.0625 28 H12 1.7270 -4.4928 1.5270 H 1 <0> 0.0752 29 H13 1.7798 -4.2786 4.5714 H 1 <0> 0.0545 30 H14 2.1220 -5.7488 3.6282 H 1 <0> 0.0587 31 H15 3.2076 -4.3431 3.5105 H 1 <0> 0.0544 32 H16 -0.1684 -5.6451 2.6354 H 1 <0> 0.0574 33 H17 -0.5106 -4.1749 3.5785 H 1 <0> 0.0552 34 H18 -0.7145 -4.1655 1.8103 H 1 <0> 0.0583 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 10 1 9 3 4 1 10 3 12 1 11 4 5 2 12 4 6 am 13 6 7 am 14 6 22 1 15 7 8 2 16 7 9 am 17 9 10 am 18 9 23 1 19 10 11 2 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 1 27 14 16 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE ZINC00001504 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3773 0.0096 C.ar 1 <0> -0.1008 2 C2 1.1859 2.0916 0.0020 C.ar 1 <0> -0.1093 3 C3 2.4041 1.4044 -0.0134 C.ar 1 <0> -0.1008 4 C4 2.4161 0.0229 -0.0209 C.ar 1 <0> 0.0731 5 C5 1.2168 -0.6855 -0.0137 C.ar 1 <0> 0.0424 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0741 7 O1 -1.1668 -0.6993 0.0099 O.3 1 <0> -0.4936 8 O2 1.2319 -2.0439 -0.0216 O.3 1 <0> -0.4848 9 O3 3.6001 -0.6461 -0.0358 O.3 1 <0> -0.4884 10 C7 1.1695 3.5640 0.0095 C.2 1 <0> 0.5214 11 O4 0.1034 4.1638 0.0225 O.co2 1 <0> -0.6808 12 O5 2.2221 4.1875 0.0028 O.co2 1 <0> -0.6809 13 H1 -0.9588 1.9051 0.0260 H 1 <0> 0.1414 14 H2 3.3343 1.9531 -0.0196 H 1 <0> 0.1412 15 H3 -1.5136 -0.8957 -0.8712 H 1 <0> 0.3861 16 H4 1.2445 -2.4422 0.8595 H 1 <0> 0.3793 17 H5 3.9509 -0.8443 0.8433 H 1 <0> 0.3804 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 15 1 14 8 16 1 15 9 17 1 16 10 11 2 17 10 12 1 @MOLECULE ZINC00895536 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1442 2 C2 1.3165 0.7789 -0.0063 C.3 1 <0> -0.1407 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1157 4 C4 -0.3780 -0.7121 1.2769 C.2 1 <0> 0.5230 5 O1 -1.3290 -1.4750 1.2903 O.co2 1 <0> -0.6650 6 O2 0.2655 -0.5222 2.2949 O.co2 1 <0> -0.6327 7 N1 -0.3921 -0.6809 -1.2407 N.4 1 <0> -0.5838 8 H1 -0.3072 2.0201 0.9381 H 1 <0> 0.1251 9 H2 -0.3248 2.0300 -0.9061 H 1 <0> 0.1099 10 H3 1.8888 0.7918 -0.9339 H 1 <0> 0.1083 11 H4 1.9064 0.7818 0.9103 H 1 <0> 0.1337 12 H5 0.2272 -0.4018 -1.9868 H 1 <0> 0.4143 13 H6 -0.3350 -1.6801 -1.1122 H 1 <0> 0.4382 14 H7 -1.3394 -0.4258 -1.4767 H 1 <0> 0.4295 @BOND 1 1 3 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 7 1 10 4 5 2 11 4 6 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE ZINC00895617 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2742 1.8760 0.1233 C.3 1 <0> -0.0560 2 N1 0.0822 0.4302 -0.0520 N.4 1 <0> -0.3863 3 C2 -1.3541 0.1158 -0.0105 C.3 1 <0> -0.0034 4 C3 -1.5529 -1.3205 -0.4960 C.3 1 <0> -0.1072 5 C4 -0.6278 -2.2454 0.2535 C.ar 1 <0> -0.0524 6 C5 -0.8828 -3.6080 0.2205 C.ar 1 <0> -0.1872 7 C6 -0.0554 -4.4903 0.8922 C.ar 1 <0> 0.1333 8 C7 1.0376 -4.0041 1.6039 C.ar 1 <0> 0.0918 9 C8 1.2862 -2.6437 1.6348 C.ar 1 <0> -0.0838 10 C9 0.4530 -1.7625 0.9607 C.ar 1 <0> -0.1448 11 C10 0.7594 -0.2894 1.0303 C.3 1 <0> 0.0913 12 H1 0.4214 0.1031 1.9894 H 1 <0> 0.1495 13 C11 2.2702 -0.0822 0.9058 C.3 1 <0> -0.1015 14 C12 2.7368 -0.5821 -0.4371 C.ar 1 <0> -0.1273 15 C13 3.2112 -1.8745 -0.5656 C.ar 1 <0> -0.0789 16 C14 3.6400 -2.3350 -1.7954 C.ar 1 <0> -0.1337 17 C15 3.5938 -1.4998 -2.9022 C.ar 1 <0> 0.1259 18 C16 3.1169 -0.2036 -2.7707 C.ar 1 <0> -0.1349 19 C17 2.6845 0.2505 -1.5397 C.ar 1 <0> -0.1319 20 O1 4.0154 -1.9504 -4.1130 O.3 1 <0> -0.4943 21 O2 1.8577 -4.8631 2.2664 O.3 1 <0> -0.4784 22 O3 -0.3091 -5.8259 0.8578 O.3 1 <0> -0.2972 23 C18 -1.4488 -6.2507 0.1076 C.3 1 <0> 0.0200 24 H2 1.3299 2.1194 0.0038 H 1 <0> 0.1252 25 H3 -0.3094 2.4133 -0.6241 H 1 <0> 0.1291 26 H4 -0.0554 2.1680 1.1204 H 1 <0> 0.1284 27 H5 -1.7200 0.2104 1.0119 H 1 <0> 0.1351 28 H6 -1.8976 0.8007 -0.6614 H 1 <0> 0.1392 29 H7 -2.5859 -1.6221 -0.3222 H 1 <0> 0.1252 30 H8 -1.3349 -1.3760 -1.5626 H 1 <0> 0.1035 31 H9 -1.7315 -3.9825 -0.3326 H 1 <0> 0.1438 32 H10 2.1341 -2.2653 2.1866 H 1 <0> 0.1478 33 H11 2.5002 0.9793 0.9983 H 1 <0> 0.1043 34 H12 2.7790 -0.6343 1.6959 H 1 <0> 0.1215 35 H13 3.2470 -2.5243 0.2963 H 1 <0> 0.1313 36 H14 4.0111 -3.3443 -1.8951 H 1 <0> 0.1372 37 H15 3.0800 0.4485 -3.6308 H 1 <0> 0.1382 38 H16 2.3090 1.2579 -1.4377 H 1 <0> 0.1251 39 H17 3.3200 -2.3636 -4.6428 H 1 <0> 0.3994 40 H18 2.5985 -5.1874 1.7363 H 1 <0> 0.3963 41 H19 -2.3472 -5.7925 0.5211 H 1 <0> 0.0617 42 H20 -1.3323 -5.9478 -0.9329 H 1 <0> 0.0603 43 H21 -1.5361 -7.3358 0.1625 H 1 <0> 0.1119 44 H22 0.4664 0.1438 -0.9400 H 1 <0> 0.4230 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 11 1 6 2 3 1 7 2 44 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 31 1 18 7 8 ar 19 7 22 1 20 8 9 ar 21 8 21 1 22 9 10 ar 23 9 32 1 24 10 11 1 25 11 12 1 26 11 13 1 27 13 14 1 28 13 33 1 29 13 34 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 35 1 34 16 17 ar 35 16 36 1 36 17 18 ar 37 17 20 1 38 18 19 ar 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 23 1 44 23 41 1 45 23 42 1 46 23 43 1 @MOLECULE ZINC04658603 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1591 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5196 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5268 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.5989 5 O2 0.0193 -2.0875 -1.1766 O.3 1 <0> -0.3214 6 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1013 7 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0845 8 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1042 9 H4 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4088 10 H5 0.0162 -2.4760 -2.0621 H 1 <0> 0.3880 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 9 1 9 5 10 1 @MOLECULE ZINC06092467 22 22 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-(3-hydroxyphenyl)-propanoic acid @ATOM 1 C1 -1.2177 1.7507 0.0173 C.ar 1 <0> -0.1018 2 C2 -1.2370 3.1334 0.0297 C.ar 1 <0> -0.1230 3 C3 -0.0511 3.8437 0.0222 C.ar 1 <0> -0.0844 4 C4 1.1570 3.1734 0.0076 C.ar 1 <0> -0.1372 5 C5 1.1791 1.7865 0.0004 C.ar 1 <0> 0.1027 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1555 7 O1 2.3661 1.1248 -0.0145 O.3 1 <0> -0.5013 8 C7 -0.0759 5.3505 0.0305 C.3 1 <0> 0.1618 9 H1 0.8868 5.7279 0.3752 H 1 <0> 0.1079 10 C8 -0.3478 5.8639 -1.3849 C.3 1 <0> -0.1848 11 C9 -0.2511 7.3677 -1.4010 C.2 1 <0> 0.4612 12 O2 0.0085 7.9673 -0.3847 O.co2 1 <0> -0.6236 13 O3 -1.1077 5.8051 0.9085 O.3 1 <0> -0.5358 14 H2 -2.1455 1.1980 0.0187 H 1 <0> 0.1253 15 H3 -2.1803 3.6592 0.0412 H 1 <0> 0.1238 16 H4 2.0832 3.7287 0.0021 H 1 <0> 0.1300 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1244 18 H6 2.7012 0.9380 -0.9021 H 1 <0> 0.3881 19 H7 0.3885 5.4451 -2.0709 H 1 <0> 0.0727 20 H8 -1.3476 5.5607 -1.6956 H 1 <0> 0.0681 21 H9 -1.9938 5.5064 0.6619 H 1 <0> 0.3594 22 O4 -0.4535 8.0410 -2.5444 O.co2 1 <0> -0.7781 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 18 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 2 21 11 22 1 22 13 21 1 @MOLECULE ZINC22116391 23 22 0 0 0 SMALL USER_CHARGES [(2R,3R,4R)-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate @ATOM 1 C1 -2.1599 1.8867 1.5861 C.3 1 <0> 0.1430 2 C2 -2.5509 2.5125 2.9263 C.3 1 <0> 0.1303 3 H1 -1.8697 2.1939 3.7291 H 1 <0> 0.0573 4 C3 -4.0012 2.1518 3.2539 C.3 1 <0> 0.1027 5 H2 -4.6825 2.4703 2.4511 H 1 <0> 0.0717 6 C4 -4.3922 2.7777 4.5942 C.3 1 <0> 0.0214 7 H3 -3.7233 2.4536 5.4051 H 1 <0> 0.0953 8 C5 -5.8207 2.4224 4.9168 C.2 1 <0> 0.3122 9 O1 -6.6421 3.2956 5.0620 O.2 1 <0> -0.4505 10 O2 -4.2614 4.1983 4.5127 O.3 1 <0> -0.5640 11 O3 -4.1319 0.7311 3.3354 O.3 1 <0> -0.5660 12 O4 -2.4201 3.9332 2.8448 O.3 1 <0> -0.5636 13 O5 -0.7733 2.1250 1.3355 O.3 1 <0> -0.7539 14 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.1369 15 O6 -0.7356 2.0960 -1.1881 O.2 1 <0> -1.1676 16 O7 0.0021 -0.0041 0.0020 O.3 1 <0> -1.2029 17 O8 1.4907 2.1630 -0.0006 O.3 1 <0> -1.1825 18 H4 -2.3455 0.8030 1.6194 H 1 <0> 0.0568 19 H5 -2.7605 2.3370 0.7820 H 1 <0> 0.0365 20 H6 -6.1152 1.3676 5.0200 H 1 <0> 0.1022 21 H7 -4.5001 4.8236 5.3857 H 1 <0> 0.4091 22 H8 -5.1092 0.2809 3.5639 H 1 <0> 0.3923 23 H9 -2.6588 4.5585 3.7177 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 13 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 20 1 16 10 21 1 17 11 22 1 18 12 23 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 @MOLECULE ZINC14510325 74 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1206 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1203 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1205 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1202 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1205 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1198 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1205 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1192 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1193 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1205 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.0936 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1839 13 C13 -8.4849 -10.8228 0.0250 C.2 1 <0> 0.4872 14 O1 -9.4222 -10.0432 0.0381 O.co2 1 <0> -0.7000 15 O2 -8.6914 -12.0244 0.0205 O.co2 1 <0> -0.7101 16 C14 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1204 17 C15 1.3960 3.5852 0.0080 C.3 1 <0> -0.1206 18 C16 2.8313 4.1148 -0.0029 C.3 1 <0> -0.1204 19 C17 2.8106 5.6446 0.0055 C.3 1 <0> -0.1207 20 C18 4.2460 6.1742 -0.0053 C.3 1 <0> -0.1204 21 C19 4.2252 7.7040 0.0031 C.3 1 <0> -0.1209 22 C20 5.6606 8.2336 -0.0078 C.3 1 <0> -0.1204 23 C21 5.6399 9.7634 0.0006 C.3 1 <0> -0.1197 24 C22 7.0753 10.2930 -0.0102 C.3 1 <0> -0.1177 25 C23 7.0545 11.8229 -0.0018 C.3 1 <0> -0.1220 26 C24 8.4899 12.3524 -0.0127 C.3 1 <0> 0.0736 27 O3 8.4705 13.7813 -0.0048 O.3 1 <0> -0.5770 28 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0602 29 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0602 30 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0600 31 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0600 32 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0602 33 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0602 34 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0598 35 H8 -0.8854 -2.4246 0.8875 H 1 <0> 0.0598 36 H9 -3.3581 -2.2415 0.9121 H 1 <0> 0.0601 37 H10 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0601 38 H11 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0594 39 H12 -2.3000 -4.4840 0.8900 H 1 <0> 0.0594 40 H13 -4.7728 -4.3010 0.9146 H 1 <0> 0.0599 41 H14 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0599 42 H15 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0582 43 H16 -3.7146 -6.5434 0.8924 H 1 <0> 0.0583 44 H17 -6.1874 -6.3604 0.9170 H 1 <0> 0.0593 45 H18 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0593 46 H19 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0536 47 H20 -5.1293 -8.6028 0.8949 H 1 <0> 0.0536 48 H21 -7.6020 -8.4198 0.9195 H 1 <0> 0.0570 49 H22 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0570 50 H23 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0540 51 H24 -6.5439 -10.6622 0.8973 H 1 <0> 0.0540 52 H25 1.9439 1.6943 0.8826 H 1 <0> 0.0601 53 H26 1.9269 1.7038 -0.8972 H 1 <0> 0.0601 54 H27 0.8688 3.9463 -0.8751 H 1 <0> 0.0603 55 H28 0.8858 3.9367 0.9048 H 1 <0> 0.0603 56 H29 3.3585 3.7537 0.8802 H 1 <0> 0.0601 57 H30 3.3415 3.7632 -0.8997 H 1 <0> 0.0602 58 H31 2.2834 6.0057 -0.8775 H 1 <0> 0.0604 59 H32 2.3004 5.9961 0.9023 H 1 <0> 0.0604 60 H33 4.7732 5.8131 0.8777 H 1 <0> 0.0603 61 H34 4.7562 5.8227 -0.9021 H 1 <0> 0.0603 62 H35 3.6980 8.0651 -0.8800 H 1 <0> 0.0608 63 H36 3.7150 8.0555 0.8999 H 1 <0> 0.0608 64 H37 6.1878 7.8725 0.8753 H 1 <0> 0.0610 65 H38 6.1708 7.8821 -0.9046 H 1 <0> 0.0610 66 H39 5.1127 10.1245 -0.8824 H 1 <0> 0.0625 67 H40 5.1297 10.1150 0.8974 H 1 <0> 0.0625 68 H41 7.6024 9.9319 0.8728 H 1 <0> 0.0633 69 H42 7.5854 9.9415 -0.9070 H 1 <0> 0.0633 70 H43 6.5273 12.1839 -0.8849 H 1 <0> 0.0690 71 H44 6.5443 12.1744 0.8950 H 1 <0> 0.0690 72 H45 9.0171 11.9914 0.8704 H 1 <0> 0.0448 73 H46 9.0001 12.0009 -0.9095 H 1 <0> 0.0449 74 H47 9.3485 14.1866 -0.0110 H 1 <0> 0.3801 @BOND 1 1 2 1 2 1 16 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 8 42 1 25 8 43 1 26 9 10 1 27 9 44 1 28 9 45 1 29 10 11 1 30 10 46 1 31 10 47 1 32 11 12 1 33 11 48 1 34 11 49 1 35 12 13 1 36 12 50 1 37 12 51 1 38 13 14 2 39 13 15 1 40 16 17 1 41 16 52 1 42 16 53 1 43 17 18 1 44 17 54 1 45 17 55 1 46 18 19 1 47 18 56 1 48 18 57 1 49 19 20 1 50 19 58 1 51 19 59 1 52 20 21 1 53 20 60 1 54 20 61 1 55 21 22 1 56 21 62 1 57 21 63 1 58 22 23 1 59 22 64 1 60 22 65 1 61 23 24 1 62 23 66 1 63 23 67 1 64 24 25 1 65 24 68 1 66 24 69 1 67 25 26 1 68 25 70 1 69 25 71 1 70 26 27 1 71 26 72 1 72 26 73 1 73 27 74 1 @MOLECULE ZINC00403284 22 22 0 0 0 SMALL USER_CHARGES (1R)-2-amino-1-phenyl-ethanol @ATOM 1 C1 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0980 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1121 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1024 4 C4 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1472 5 C5 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1074 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1113 7 C7 1.1505 3.5924 0.0099 C.3 1 <0> 0.1327 8 H1 0.2184 3.9408 0.4548 H 1 <0> 0.1314 9 C8 1.2558 4.1113 -1.4255 C.3 1 <0> -0.0373 10 O1 2.2548 4.0797 0.7748 O.3 1 <0> -0.5490 11 H2 1.2231 -1.7588 -0.0196 H 1 <0> 0.1327 12 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1328 13 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1275 14 H5 3.3052 1.9634 -0.0192 H 1 <0> 0.1224 15 H6 3.3386 -0.4987 -0.0327 H 1 <0> 0.1323 16 H7 2.1879 3.7629 -1.8704 H 1 <0> 0.1392 17 H8 0.4135 3.7395 -2.0090 H 1 <0> 0.1445 18 H9 1.9690 5.9487 -0.8306 H 1 <0> 0.4407 19 H10 1.3043 5.9476 -2.3551 H 1 <0> 0.4412 20 H11 3.1186 3.8079 0.4358 H 1 <0> 0.3891 21 N1 1.2130 5.5842 -1.4079 N.4 1 <0> -0.6426 22 H12 0.3147 5.8911 -1.0165 H 1 <0> 0.4408 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 9 1 15 7 10 1 16 9 16 1 17 9 17 1 18 9 21 1 19 10 20 1 20 18 21 1 21 19 21 1 22 21 22 1 @MOLECULE ZINC01569723 24 24 0 0 0 SMALL USER_CHARGES 2-pyrrolidin-2-ylcarbonylaminoacetic acid @ATOM 1 C1 -4.3883 0.2485 1.3521 C.3 1 <0> -0.1399 2 C2 -2.8502 0.4205 1.4598 C.3 1 <0> -0.1317 3 C3 -2.4820 0.8526 0.0185 C.3 1 <0> 0.0050 4 H1 -2.4052 -0.0182 -0.6326 H 1 <0> 0.1633 5 C4 -4.7959 1.3702 0.3738 C.3 1 <0> -0.0066 6 C5 -1.1873 1.6238 0.0165 C.2 1 <0> 0.4918 7 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5455 8 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6656 9 C6 1.2475 1.7155 -0.0006 C.3 1 <0> 0.0678 10 C7 2.4061 0.7519 -0.0169 C.2 1 <0> 0.4564 11 O2 2.2015 -0.4389 -0.0213 O.co2 1 <0> -0.6332 12 H2 -4.8612 0.3936 2.3234 H 1 <0> 0.1147 13 H3 -4.6389 -0.7300 0.9425 H 1 <0> 0.1027 14 H4 -2.3691 -0.5224 1.7196 H 1 <0> 0.1264 15 H5 -2.5937 1.1989 2.1783 H 1 <0> 0.1044 16 H6 -5.1414 2.2409 0.9311 H 1 <0> 0.1325 17 H7 -5.5854 1.0178 -0.2901 H 1 <0> 0.1349 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4166 19 H9 1.2883 2.3477 -0.8877 H 1 <0> 0.0859 20 H10 1.3053 2.3381 0.8922 H 1 <0> 0.0860 21 N2 -3.5990 1.7160 -0.4079 N.4 1 <0> -0.5059 22 H11 -3.7858 1.5693 -1.4068 H 1 <0> 0.4364 23 H12 -3.3547 2.7001 -0.2464 H 1 <0> 0.4408 24 O3 3.6654 1.2165 -0.0264 O.co2 1 <0> -0.7373 @BOND 1 1 5 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 6 1 10 3 21 1 11 5 16 1 12 5 17 1 13 5 21 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 18 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 2 22 10 24 1 23 21 22 1 24 21 23 1 @MOLECULE ZINC00403283 22 22 0 0 0 SMALL USER_CHARGES (1S)-2-amino-1-phenyl-ethanol @ATOM 1 C1 1.5253 0.4607 4.7187 C.ar 1 <0> -0.0977 2 C2 1.6141 1.7479 4.2224 C.ar 1 <0> -0.1123 3 C3 0.8845 2.1099 3.1055 C.ar 1 <0> -0.1013 4 C4 0.0665 1.1846 2.4845 C.ar 1 <0> -0.1472 5 C5 -0.0264 -0.1010 2.9839 C.ar 1 <0> -0.1079 6 C6 0.7065 -0.4643 4.0983 C.ar 1 <0> -0.1115 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1328 8 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1302 9 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0372 10 O1 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5484 11 H2 2.0958 0.1777 5.5909 H 1 <0> 0.1327 12 H3 2.2537 2.4706 4.7071 H 1 <0> 0.1328 13 H4 0.9539 3.1155 2.7177 H 1 <0> 0.1275 14 H5 -0.6689 -0.8227 2.5013 H 1 <0> 0.1221 15 H6 0.6374 -1.4700 4.4858 H 1 <0> 0.1323 16 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1392 17 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1443 18 H9 -0.2694 1.2597 -2.0273 H 1 <0> 0.4413 19 H10 -1.6917 1.2898 -1.1659 H 1 <0> 0.4412 20 H11 -2.0229 0.0250 1.3720 H 1 <0> 0.3895 21 N1 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6430 22 H12 -0.6943 2.6238 -1.1711 H 1 <0> 0.4406 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 9 1 15 7 10 1 16 9 16 1 17 9 17 1 18 9 21 1 19 10 20 1 20 18 21 1 21 19 21 1 22 21 22 1 @MOLECULE ZINC19624717 34 36 0 0 0 SMALL USER_CHARGES (1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline @ATOM 1 C1 -7.4297 4.7939 0.7495 C.ar 1 <0> -0.1237 2 C2 -7.0781 3.7313 -0.0617 C.ar 1 <0> -0.1194 3 C3 -5.8108 3.1860 0.0240 C.ar 1 <0> -0.1194 4 C4 -4.8951 3.7031 0.9213 C.ar 1 <0> -0.0854 5 C5 -5.2486 4.7620 1.7366 C.ar 1 <0> -0.1100 6 C6 -6.5143 5.3107 1.6472 C.ar 1 <0> -0.1192 7 C7 -3.5136 3.1084 1.0151 C.3 1 <0> -0.0695 8 C8 -2.5806 3.8296 0.0403 C.3 1 <0> 0.1276 9 H1 -2.9894 3.8404 -0.9808 H 1 <0> 0.0514 10 C9 -1.2426 3.1380 0.0300 C.ar 1 <0> -0.0770 11 C10 -1.2163 1.7509 0.0173 C.ar 1 <0> -0.1161 12 C11 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1230 13 C12 1.1745 1.7847 0.0004 C.ar 1 <0> -0.1183 14 C13 1.1500 3.1648 0.0095 C.ar 1 <0> -0.1217 15 C14 -0.0589 3.8440 0.0247 C.ar 1 <0> -0.0673 16 C15 -0.0366 5.3510 0.0388 C.3 1 <0> -0.0800 17 C16 -1.4079 5.8970 -0.3602 C.3 1 <0> 0.0443 18 N1 -2.4327 5.2278 0.4568 N.3 1 <0> -0.6650 19 H2 -8.4198 5.2201 0.6823 H 1 <0> 0.1202 20 H3 -7.7935 3.3273 -0.7628 H 1 <0> 0.1205 21 H4 -5.5361 2.3559 -0.6098 H 1 <0> 0.1190 22 H5 -4.5347 5.1631 2.4407 H 1 <0> 0.1277 23 H6 -6.7891 6.1406 2.2813 H 1 <0> 0.1219 24 H7 -3.1332 3.2247 2.0407 H 1 <0> 0.0861 25 H8 -3.5563 2.0395 0.7589 H 1 <0> 0.0801 26 H9 -2.1430 1.1963 0.0193 H 1 <0> 0.1233 27 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1226 28 H11 2.1183 1.2600 -0.0129 H 1 <0> 0.1221 29 H12 2.0772 3.7185 0.0043 H 1 <0> 0.1213 30 H13 0.2139 5.7045 1.0499 H 1 <0> 0.0848 31 H14 0.7189 5.7132 -0.6739 H 1 <0> 0.0774 32 H15 -1.4362 6.9823 -0.1829 H 1 <0> 0.0826 33 H16 -1.5870 5.6949 -1.4265 H 1 <0> 0.0351 34 H17 -3.3918 5.7514 0.3304 H 1 <0> 0.3468 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 26 1 23 12 13 ar 24 12 27 1 25 13 14 ar 26 13 28 1 27 14 15 ar 28 14 29 1 29 15 16 1 30 16 17 1 31 16 30 1 32 16 31 1 33 17 18 1 34 17 32 1 35 17 33 1 36 18 34 1 @MOLECULE ZINC04658606 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.6558 2 S1 0.0021 -0.0041 0.0020 S.o2 1 <0> 2.4296 3 O1 0.7981 -0.4488 1.0919 O.2 1 <0> -0.9433 4 O2 -1.3351 -0.4711 -0.1129 O.2 1 <0> -0.9433 5 C2 0.8773 -0.3845 -1.5406 C.3 1 <0> -0.6559 6 H1 1.0001 2.1870 0.0043 H 1 <0> 0.1271 7 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1271 8 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.1302 9 H4 1.8766 0.0498 -1.5080 H 1 <0> 0.1271 10 H5 0.9546 -1.4654 -1.6575 H 1 <0> 0.1302 11 H6 0.3268 0.0336 -2.3834 H 1 <0> 0.1271 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE ZINC19624722 34 36 0 0 0 SMALL USER_CHARGES (1S)-1-benzyl-1,2,3,4-tetrahydroisoquinoline @ATOM 1 C1 -1.2377 3.1328 0.0294 C.ar 1 <0> -0.1253 2 C2 -1.2190 1.7507 0.0173 C.ar 1 <0> -0.1207 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0943 4 C4 1.1750 1.7832 0.0004 C.ar 1 <0> -0.0699 5 C5 1.1563 3.1654 0.0081 C.ar 1 <0> -0.1205 6 C6 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1213 7 C7 2.4902 1.0476 -0.0156 C.3 1 <0> -0.0717 8 C8 2.9217 0.8059 -1.4635 C.3 1 <0> 0.1255 9 H1 2.9461 1.7415 -2.0415 H 1 <0> 0.0932 10 C9 4.2923 0.1813 -1.4761 C.ar 1 <0> -0.1141 11 C10 5.2503 0.6732 -0.6015 C.ar 1 <0> -0.1127 12 C11 6.5201 0.1329 -0.5815 C.ar 1 <0> -0.1218 13 C12 6.8408 -0.9042 -1.4378 C.ar 1 <0> -0.1180 14 C13 5.8884 -1.3955 -2.3079 C.ar 1 <0> -0.1189 15 C14 4.6116 -0.8546 -2.3274 C.ar 1 <0> -0.0785 16 C15 3.6020 -1.4295 -3.2875 C.3 1 <0> -0.1205 17 C16 2.4301 -0.4617 -3.4538 C.3 1 <0> 0.0454 18 N1 1.9496 -0.0758 -2.1175 N.3 1 <0> -0.6520 19 H2 -2.1802 3.6600 0.0410 H 1 <0> 0.1181 20 H3 -2.1469 1.1980 0.0188 H 1 <0> 0.1189 21 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1192 22 H5 2.0841 3.7181 0.0025 H 1 <0> 0.1169 23 H6 -0.0647 4.9201 0.0283 H 1 <0> 0.1186 24 H7 3.2535 1.6499 0.4988 H 1 <0> 0.0813 25 H8 2.3767 0.0822 0.4992 H 1 <0> 0.0762 26 H9 5.0009 1.4832 0.0678 H 1 <0> 0.1245 27 H10 7.2620 0.5196 0.1015 H 1 <0> 0.1226 28 H11 7.8336 -1.3290 -1.4258 H 1 <0> 0.1223 29 H12 6.1390 -2.2054 -2.9770 H 1 <0> 0.1208 30 H13 4.0781 -1.5934 -4.2655 H 1 <0> 0.0805 31 H14 3.2282 -2.3873 -2.8965 H 1 <0> 0.0795 32 H15 2.7660 0.4298 -4.0038 H 1 <0> 0.0738 33 H16 1.6231 -0.9560 -4.0145 H 1 <0> 0.0853 34 H17 1.8100 -0.9822 -1.5100 H 1 <0> 0.3379 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 26 1 23 12 13 ar 24 12 27 1 25 13 14 ar 26 13 28 1 27 14 15 ar 28 14 29 1 29 15 16 1 30 16 17 1 31 16 30 1 32 16 31 1 33 17 18 1 34 17 32 1 35 17 33 1 36 18 34 1 @MOLECULE ZINC06092474 22 22 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-(3-hydroxyphenyl)-propanoic acid @ATOM 1 C1 -1.2177 1.7507 0.0173 C.ar 1 <0> -0.1016 2 C2 -1.2370 3.1334 0.0303 C.ar 1 <0> -0.1237 3 C3 -0.0511 3.8437 0.0233 C.ar 1 <0> -0.0841 4 C4 1.1570 3.1734 0.0081 C.ar 1 <0> -0.1377 5 C5 1.1791 1.7865 0.0004 C.ar 1 <0> 0.1029 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1561 7 O1 2.3661 1.1248 -0.0141 O.3 1 <0> -0.5004 8 C7 -0.0759 5.3505 0.0317 C.3 1 <0> 0.1622 9 H1 0.8451 5.7315 -0.4094 H 1 <0> 0.1085 10 C8 -0.1963 5.8506 1.4726 C.3 1 <0> -0.1854 11 C9 -0.0977 7.3542 1.4924 C.2 1 <0> 0.4616 12 O2 0.0533 7.9634 0.4599 O.co2 1 <0> -0.6244 13 O3 -1.1946 5.8127 -0.7279 O.3 1 <0> -0.5364 14 H2 -2.1456 1.1980 0.0187 H 1 <0> 0.1252 15 H3 -2.1803 3.6592 0.0422 H 1 <0> 0.1241 16 H4 2.0832 3.7287 0.0019 H 1 <0> 0.1300 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1244 18 H6 2.7013 0.9378 -0.9016 H 1 <0> 0.3873 19 H7 -1.1578 5.5440 1.8845 H 1 <0> 0.0682 20 H8 0.6082 5.4258 2.0730 H 1 <0> 0.0735 21 H9 -2.0498 5.5113 -0.3918 H 1 <0> 0.3595 22 O4 -0.1777 8.0168 2.6570 O.co2 1 <0> -0.7776 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 18 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 2 21 11 22 1 22 13 21 1 @MOLECULE ZINC00895455 18 18 0 0 0 SMALL USER_CHARGES 4-hydroxypyrrolidine-2-carboxylic acid @ATOM 1 C1 1.4742 1.8902 -0.0019 C.3 1 <0> -0.1158 2 C2 2.0927 0.8114 -0.9295 C.3 1 <0> 0.0896 3 H1 1.9587 1.0812 -1.9771 H 1 <0> 0.0955 4 C3 1.2787 -0.4531 -0.5832 C.3 1 <0> -0.0437 5 C4 -0.0180 1.4742 0.0101 C.3 1 <0> -0.0196 6 H2 -0.5243 1.8518 -0.8782 H 1 <0> 0.1439 7 C5 -0.6944 1.9829 1.2570 C.2 1 <0> 0.4594 8 O1 -0.8235 1.2561 2.2136 O.co2 1 <0> -0.6122 9 O2 3.4765 0.6196 -0.6288 O.3 1 <0> -0.5414 10 H3 1.5983 2.8869 -0.4252 H 1 <0> 0.1196 11 H4 1.9025 1.8366 0.9990 H 1 <0> 0.1034 12 H5 1.8250 -1.0594 0.1393 H 1 <0> 0.1328 13 H6 1.0891 -1.0312 -1.4876 H 1 <0> 0.1299 14 H7 3.8919 -0.0967 -1.1281 H 1 <0> 0.3893 15 N1 0.0067 -0.0003 -0.0001 N.4 1 <0> -0.4992 16 H8 -0.0765 -0.3528 0.9607 H 1 <0> 0.4378 17 H9 -0.7755 -0.3540 -0.5634 H 1 <0> 0.4273 18 O3 -1.1535 3.2433 1.3050 O.co2 1 <0> -0.6966 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 12 1 9 4 13 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 8 2 15 7 18 1 16 9 14 1 17 15 16 1 18 15 17 1 @MOLECULE ZINC00007700 24 25 0 0 0 SMALL USER_CHARGES 3-(1H-indol-3-yl)propanoic acid @ATOM 1 C1 2.9496 3.1874 3.6866 C.ar 1 <0> -0.1557 2 C2 3.2805 2.3810 4.7672 C.ar 1 <0> -0.1024 3 C3 2.5580 1.2404 5.0400 C.ar 1 <0> -0.1380 4 C4 1.4853 0.8907 4.2260 C.ar 1 <0> 0.0943 5 C5 1.1541 1.7111 3.1323 C.ar 1 <0> -0.1029 6 C6 1.9005 2.8626 2.8740 C.ar 1 <0> -0.0611 7 C7 0.0000 1.0800 2.4877 C.2 1 <0> -0.1449 8 C8 -0.2888 -0.0242 3.1942 C.2 1 <0> 0.0331 9 N1 0.5915 -0.1565 4.2334 N.pl3 1 <0> -0.5996 10 H1 0.5843 -0.8784 4.8813 H 1 <0> 0.4112 11 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0299 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1483 13 C11 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4583 14 O1 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6424 15 H2 3.5266 4.0781 3.4864 H 1 <0> 0.1192 16 H3 4.1131 2.6505 5.4002 H 1 <0> 0.1201 17 H4 2.8235 0.6195 5.8829 H 1 <0> 0.1144 18 H5 1.6490 3.4945 2.0350 H 1 <0> 0.1236 19 H6 -1.0952 -0.7080 2.9739 H 1 <0> 0.1686 20 H7 -0.7436 2.6691 1.2728 H 1 <0> 0.0689 21 H8 -1.7514 1.2020 1.2746 H 1 <0> 0.0683 22 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0611 23 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0624 24 O2 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7784 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 14 2 25 13 24 1 @MOLECULE ZINC00901791 18 18 0 0 0 SMALL USER_CHARGES 4-hydroxypyrrolidine-2-carboxylic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1238 2 C2 -0.8008 1.6177 -1.2067 C.3 1 <0> 0.0870 3 H1 -0.1711 2.2719 -1.8096 H 1 <0> 0.0935 4 C3 -1.9784 2.4133 -0.6038 C.3 1 <0> -0.0431 5 C4 -0.7780 1.6049 1.2442 C.3 1 <0> -0.0178 6 H2 -1.4779 0.8500 1.6026 H 1 <0> 0.1417 7 C5 0.1866 1.9897 2.3362 C.2 1 <0> 0.4608 8 O1 0.4770 3.1504 2.5044 O.co2 1 <0> -0.6148 9 O2 -1.2886 0.5310 -1.9963 O.3 1 <0> -0.5438 10 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1190 11 H4 1.0044 1.4776 0.0004 H 1 <0> 0.1052 12 H5 -2.1843 3.3003 -1.2029 H 1 <0> 0.1355 13 H6 -2.8671 1.7856 -0.5376 H 1 <0> 0.1347 14 H7 -1.7925 0.8055 -2.7746 H 1 <0> 0.3890 15 N1 -1.5074 2.7697 0.7356 N.4 1 <0> -0.4927 16 H8 -2.3044 2.9835 1.3466 H 1 <0> 0.4305 17 H9 -0.8848 3.5847 0.6874 H 1 <0> 0.4368 18 O3 0.7232 1.0430 3.1220 O.co2 1 <0> -0.6974 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 12 1 9 4 13 1 10 4 15 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 8 2 15 7 18 1 16 9 14 1 17 15 16 1 18 15 17 1 @MOLECULE ZINC00001451 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0248 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3120 3 C2 0.6058 -0.6071 -1.0557 C.ar 1 <0> 0.1619 4 C3 1.1724 0.1615 -2.0613 C.ar 1 <0> -0.2466 5 C4 1.7888 -0.4538 -3.1404 C.ar 1 <0> 0.1634 6 C5 1.8387 -1.8378 -3.2138 C.ar 1 <0> -0.2097 7 C6 1.2725 -2.6063 -2.2079 C.ar 1 <0> 0.1639 8 C7 0.6602 -1.9910 -1.1265 C.ar 1 <0> -0.1902 9 O2 1.3213 -3.9625 -2.2799 O.3 1 <0> -0.4926 10 O3 2.3437 0.2993 -4.1261 O.3 1 <0> -0.4952 11 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0580 12 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0588 13 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1045 14 H4 1.1332 1.2393 -2.0043 H 1 <0> 0.1384 15 H5 2.3182 -2.3170 -4.0546 H 1 <0> 0.1380 16 H6 0.2228 -2.5895 -0.3411 H 1 <0> 0.1411 17 H7 2.1037 -4.3505 -1.8648 H 1 <0> 0.3972 18 H8 3.2725 0.5221 -3.9753 H 1 <0> 0.3962 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 7 9 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE ZINC00192311 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3738 0.0096 C.ar 1 <0> -0.1317 2 C2 1.1719 2.0893 0.0021 C.ar 1 <0> -0.1004 3 C3 2.3847 1.4358 -0.0135 C.ar 1 <0> -0.1216 4 C4 2.4243 0.0450 -0.0213 C.ar 1 <0> 0.0736 5 C5 1.2206 -0.6766 -0.0133 C.ar 1 <0> -0.0588 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0714 7 C7 1.6051 -2.1018 -0.0248 C.2 1 <0> -0.2718 8 C8 2.9834 -2.1277 -0.0386 C.2 1 <0> 0.1353 9 N1 3.4594 -0.8679 -0.0365 N.pl3 1 <0> -0.5670 10 H1 4.4007 -0.6341 -0.0451 H 1 <0> 0.4228 11 C9 0.7327 -3.2188 -0.0217 C.2 1 <0> 0.4178 12 O1 -0.4694 -3.0501 -0.0084 O.2 1 <0> -0.4456 13 C10 1.2975 -4.6159 -0.0349 C.3 1 <0> 0.0317 14 O2 0.2269 -5.5625 -0.0289 O.3 1 <0> -0.5528 15 H2 -0.9603 1.8987 0.0259 H 1 <0> 0.1283 16 H3 1.1462 3.1689 0.0082 H 1 <0> 0.1298 17 H4 3.3040 2.0027 -0.0199 H 1 <0> 0.1238 18 H5 -0.9242 -0.5594 0.0075 H 1 <0> 0.1334 19 H6 3.5890 -3.0218 -0.0494 H 1 <0> 0.1861 20 H7 1.9008 -4.7555 -0.9319 H 1 <0> 0.0774 21 H8 1.9191 -4.7649 0.8480 H 1 <0> 0.0773 22 H9 0.5174 -6.4848 -0.0367 H 1 <0> 0.3838 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 2 19 11 13 1 20 13 14 1 21 13 20 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC04693574 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1220 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1100 3 C3 0.0060 -0.6969 -1.1913 C.ar 1 <0> 0.1417 4 N1 0.0243 -2.0162 -1.2071 N.ar 1 <0> -0.4435 5 C4 0.0391 -2.7261 -0.0946 C.ar 1 <0> 0.1786 6 C5 0.0364 -2.1077 1.1386 C.ar 1 <0> -0.0998 7 C6 0.0231 -0.7162 1.1984 C.ar 1 <0> 0.2271 8 O1 0.0252 -0.0709 2.3926 O.3 1 <0> -0.3165 9 C7 -1.2469 0.2198 2.9751 C.3 1 <0> 0.0292 10 C8 0.0534 -2.9265 2.4036 C.3 1 <0> -0.1304 11 C9 0.0587 -4.2309 -0.1724 C.3 1 <0> -0.4766 12 S1 1.7767 -4.8120 -0.2119 S.o 1 <0> 1.4367 13 O2 2.3838 -4.5816 1.0521 O.2 1 <0> -0.7983 14 C10 1.6315 -6.5658 -0.3016 C.2 1 <0> -0.1019 15 N2 1.5647 -7.2524 -1.4042 N.2 1 <0> -0.3890 16 H1 1.6139 -7.1382 1.7064 H 1 <0> 0.4299 17 C11 1.4585 -8.5753 -1.1128 C.ar 1 <0> -0.0041 18 C12 1.3568 -9.7278 -1.8961 C.ar 1 <0> -0.0037 19 C13 1.2620 -10.9524 -1.2986 C.ar 1 <0> -0.2019 20 C14 1.2655 -11.0665 0.0885 C.ar 1 <0> 0.1771 21 C15 1.3650 -9.9376 0.8821 C.ar 1 <0> -0.1734 22 C16 1.4624 -8.6874 0.2881 C.ar 1 <0> 0.1195 23 N3 1.5788 -7.4000 0.7731 N.pl3 1 <0> -0.5684 24 O3 1.1703 -12.2933 0.6665 O.3 1 <0> -0.3090 25 C17 1.0700 -13.4174 -0.2101 C.3 1 <0> 0.0224 26 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1042 27 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0945 28 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0912 29 H5 -0.0064 -0.1526 -2.1241 H 1 <0> 0.2203 30 H6 -1.7894 -0.7101 3.1457 H 1 <0> 0.0633 31 H7 -1.1025 0.7356 3.9244 H 1 <0> 0.1230 32 H8 -1.8191 0.8557 2.2995 H 1 <0> 0.0660 33 H9 1.0850 -3.1100 2.7039 H 1 <0> 0.1152 34 H10 -0.4642 -2.3838 3.1946 H 1 <0> 0.0951 35 H11 -0.4484 -3.8780 2.2274 H 1 <0> 0.0841 36 H12 -0.4454 -4.6464 0.7001 H 1 <0> 0.1490 37 H13 -0.4552 -4.5547 -1.0774 H 1 <0> 0.1649 38 H14 1.3527 -9.6504 -2.9733 H 1 <0> 0.1443 39 H15 1.1831 -11.8404 -1.9082 H 1 <0> 0.1463 40 H16 1.3668 -10.0290 1.9582 H 1 <0> 0.1381 41 H17 0.1796 -13.3160 -0.8305 H 1 <0> 0.0620 42 H18 1.9535 -13.4614 -0.8470 H 1 <0> 0.0626 43 H19 1.0005 -14.3321 0.3786 H 1 <0> 0.1083 44 H20 0.0266 -2.4773 -2.0604 H 1 <0> 0.4540 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 29 1 9 4 5 ar 10 4 44 1 11 5 6 ar 12 5 11 1 13 6 7 ar 14 6 10 1 15 7 8 1 16 8 9 1 17 9 30 1 18 9 31 1 19 9 32 1 20 10 33 1 21 10 34 1 22 10 35 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 12 14 1 28 14 15 2 29 14 23 1 30 15 17 1 31 16 23 1 32 17 18 ar 33 17 22 ar 34 18 38 1 35 18 19 ar 36 19 39 1 37 19 20 ar 38 20 24 1 39 20 21 ar 40 21 40 1 41 21 22 ar 42 22 23 1 43 24 25 1 44 25 41 1 45 25 42 1 46 25 43 1 @MOLECULE ZINC04658608 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1442 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0164 3 H1 0.8132 -0.4630 -0.5633 H 1 <0> 0.1248 4 C3 -1.3411 -0.7355 0.0431 C.3 1 <0> -0.0401 5 O1 -0.4621 -0.6827 1.1708 O.3 1 <0> -0.3604 6 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0714 7 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0767 8 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0668 9 H5 -2.2477 -0.1313 0.0764 H 1 <0> 0.1105 10 H6 -1.4215 -1.6805 -0.4942 H 1 <0> 0.1109 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 5 1 7 2 4 1 8 4 5 1 9 4 9 1 10 4 10 1 @MOLECULE ZINC00901236 22 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.1397 1.1538 1.2698 C.3 1 <0> 0.1202 2 H1 2.1977 0.0654 1.2808 H 1 <0> 0.0755 3 C2 1.4235 1.6160 -0.0029 C.3 1 <0> 0.1089 4 H2 1.4094 2.7053 -0.0377 H 1 <0> 0.0721 5 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0286 6 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0683 7 O1 -0.6804 1.5469 1.1843 O.3 1 <0> -0.3680 8 C4 -0.0825 1.1062 2.4052 C.3 1 <0> 0.2288 9 H4 -0.0687 0.0166 2.4308 H 1 <0> 0.0536 10 C5 1.3508 1.6372 2.4906 C.3 1 <0> 0.0624 11 H5 1.8232 1.2657 3.4000 H 1 <0> 0.0699 12 O2 1.3316 3.0659 2.5118 O.3 1 <0> -0.5359 13 O3 -0.8402 1.5993 3.5120 O.3 1 <0> -0.5491 14 C6 -0.7420 1.5853 -1.2125 C.2 1 <0> 0.4744 15 O4 -1.6782 2.3393 -1.0905 O.co2 1 <0> -0.6038 16 O5 2.1109 1.1091 -1.1485 O.3 1 <0> -0.5617 17 O6 3.4577 1.7049 1.3036 O.3 1 <0> -0.5367 18 H6 0.8479 3.4417 3.2599 H 1 <0> 0.3806 19 H7 -1.7603 1.3022 3.5223 H 1 <0> 0.3913 20 H8 1.7084 1.3595 -1.9914 H 1 <0> 0.3988 21 H9 3.9696 1.4528 2.0843 H 1 <0> 0.3692 22 O7 -0.3516 1.1925 -2.4352 O.co2 1 <0> -0.7473 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 5 1 7 3 16 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 18 1 18 13 19 1 19 14 15 2 20 14 22 1 21 16 20 1 22 17 21 1 @MOLECULE ZINC40164624 92 91 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6937 2.5419 -0.3527 C.3 1 <0> -0.1542 2 C2 -0.8993 1.0259 -0.3732 C.3 1 <0> -0.1259 3 C3 -0.0214 0.3777 0.6993 C.3 1 <0> -0.1146 4 C4 -0.2270 -1.1383 0.6788 C.3 1 <0> -0.1023 5 C5 0.6376 -1.7768 1.7351 C.2 1 <0> -0.1602 6 C6 0.1068 -2.5959 2.6090 C.2 1 <0> -0.1599 7 C7 -1.3274 -3.0329 2.4578 C.3 1 <0> -0.1020 8 C8 -1.3993 -4.5611 2.4735 C.3 1 <0> -0.1142 9 C9 -2.8555 -5.0049 2.3200 C.3 1 <0> -0.1201 10 C10 -2.9273 -6.5331 2.3358 C.3 1 <0> -0.1204 11 C11 -4.3835 -6.9768 2.1823 C.3 1 <0> -0.1193 12 C12 -4.4553 -8.5051 2.1981 C.3 1 <0> -0.1102 13 C13 -5.9115 -8.9488 2.0446 C.3 1 <0> -0.1103 14 C14 -5.9822 -10.4540 2.0601 C.2 1 <0> 0.4563 15 O1 -4.9717 -11.1051 2.1815 O.2 1 <0> -0.5155 16 O2 -7.1679 -11.0715 1.9391 O.3 1 <0> -0.3127 17 C15 -7.1607 -12.5003 1.9621 C.3 1 <0> 0.0733 18 C16 -8.5919 -13.0200 1.8125 C.3 1 <0> 0.0907 19 H1 -8.5779 -14.1076 1.7408 H 1 <0> 0.1168 20 C17 -9.2177 -12.4334 0.5456 C.3 1 <0> 0.0605 21 O3 -9.1307 -11.0077 0.5875 O.3 1 <0> -0.5423 22 O4 -9.3625 -12.6275 2.9501 O.3 1 <0> -0.3311 23 C18 -10.3668 -13.4397 3.3154 C.2 1 <0> 0.4587 24 O5 -10.5845 -14.4504 2.6901 O.2 1 <0> -0.5084 25 C19 -11.2230 -13.0910 4.5056 C.3 1 <0> -0.1135 26 C20 -12.2858 -14.1735 4.7040 C.3 1 <0> -0.1100 27 C21 -13.1550 -13.8195 5.9123 C.3 1 <0> -0.1199 28 C22 -14.2179 -14.9020 6.1107 C.3 1 <0> -0.1202 29 C23 -15.0871 -14.5480 7.3191 C.3 1 <0> -0.1203 30 C24 -16.1499 -15.6305 7.5175 C.3 1 <0> -0.1143 31 C25 -17.0191 -15.2765 8.7258 C.3 1 <0> -0.1018 32 C26 -18.0660 -16.3427 8.9212 C.2 1 <0> -0.1601 33 C27 -18.2070 -16.9157 10.0908 C.2 1 <0> -0.1600 34 C28 -17.4444 -16.3950 11.2817 C.3 1 <0> -0.1026 35 C29 -18.4199 -16.1005 12.4230 C.3 1 <0> -0.1144 36 C30 -17.6457 -15.5719 13.6322 C.3 1 <0> -0.1259 37 C31 -18.6212 -15.2774 14.7734 C.3 1 <0> -0.1542 38 H2 0.3532 2.7693 -0.5538 H 1 <0> 0.0535 39 H3 -1.3191 3.0037 -1.1167 H 1 <0> 0.0538 40 H4 -0.9687 2.9327 0.6269 H 1 <0> 0.0536 41 H5 -1.9461 0.7985 -0.1721 H 1 <0> 0.0607 42 H6 -0.6243 0.6351 -1.3528 H 1 <0> 0.0609 43 H7 1.0254 0.6051 0.4982 H 1 <0> 0.0613 44 H8 -0.2965 0.7684 1.6789 H 1 <0> 0.0617 45 H9 -1.2739 -1.3657 0.8799 H 1 <0> 0.0761 46 H10 0.0480 -1.5291 -0.3009 H 1 <0> 0.0680 47 H11 1.6948 -1.5591 1.7717 H 1 <0> 0.1072 48 H12 0.6972 -2.9579 3.4377 H 1 <0> 0.1074 49 H13 -1.9180 -2.6329 3.2820 H 1 <0> 0.0679 50 H14 -1.7231 -2.6603 1.5129 H 1 <0> 0.0758 51 H15 -0.8087 -4.9612 1.6493 H 1 <0> 0.0618 52 H16 -1.0036 -4.9337 3.4184 H 1 <0> 0.0616 53 H17 -3.4460 -4.6048 3.1443 H 1 <0> 0.0618 54 H18 -3.2511 -4.6323 1.3752 H 1 <0> 0.0614 55 H19 -2.3368 -6.9331 1.5116 H 1 <0> 0.0625 56 H20 -2.5316 -6.9057 3.2806 H 1 <0> 0.0626 57 H21 -4.9740 -6.5768 3.0065 H 1 <0> 0.0647 58 H22 -4.7792 -6.6042 1.2375 H 1 <0> 0.0644 59 H23 -3.8648 -8.9051 1.3739 H 1 <0> 0.0708 60 H24 -4.0596 -8.8776 3.1429 H 1 <0> 0.0710 61 H25 -6.5020 -8.5488 2.8688 H 1 <0> 0.1052 62 H26 -6.3072 -8.5762 1.0998 H 1 <0> 0.1056 63 H27 -6.5507 -12.8738 1.1396 H 1 <0> 0.0873 64 H28 -6.7455 -12.8463 2.9086 H 1 <0> 0.0764 65 H29 -8.6833 -12.8044 -0.3290 H 1 <0> 0.0623 66 H30 -10.2643 -12.7319 0.4855 H 1 <0> 0.0534 67 H31 -9.5091 -10.5676 -0.1860 H 1 <0> 0.3747 68 H32 -10.5982 -13.0276 5.3965 H 1 <0> 0.1068 69 H33 -11.7098 -12.1309 4.3342 H 1 <0> 0.1078 70 H34 -12.9106 -14.2369 3.8131 H 1 <0> 0.0719 71 H35 -11.7990 -15.1336 4.8754 H 1 <0> 0.0721 72 H36 -12.5302 -13.7561 6.8033 H 1 <0> 0.0650 73 H37 -13.6418 -12.8594 5.7409 H 1 <0> 0.0651 74 H38 -14.8427 -14.9654 5.2198 H 1 <0> 0.0628 75 H39 -13.7311 -15.8621 6.2822 H 1 <0> 0.0628 76 H40 -14.4623 -14.4846 8.2100 H 1 <0> 0.0616 77 H41 -15.5739 -13.5879 7.1476 H 1 <0> 0.0619 78 H42 -16.7747 -15.6939 6.6265 H 1 <0> 0.0616 79 H43 -15.6631 -16.5906 7.6889 H 1 <0> 0.0619 80 H44 -16.3944 -15.2131 9.6167 H 1 <0> 0.0759 81 H45 -17.5059 -14.3164 8.5544 H 1 <0> 0.0680 82 H46 -18.7000 -16.6345 8.0970 H 1 <0> 0.1074 83 H47 -18.8698 -17.7612 10.2015 H 1 <0> 0.1073 84 H48 -16.7214 -17.1436 11.6058 H 1 <0> 0.0679 85 H49 -16.9208 -15.4796 11.0060 H 1 <0> 0.0760 86 H50 -19.1429 -15.3520 12.0989 H 1 <0> 0.0617 87 H51 -18.9435 -17.0159 12.6987 H 1 <0> 0.0613 88 H52 -16.9227 -16.3205 13.9562 H 1 <0> 0.0609 89 H53 -17.1221 -14.6565 13.3564 H 1 <0> 0.0607 90 H54 -19.1448 -16.1928 15.0491 H 1 <0> 0.0536 91 H55 -18.0697 -14.9008 15.6348 H 1 <0> 0.0539 92 H56 -19.3442 -14.5289 14.4494 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 43 1 10 3 44 1 11 4 5 1 12 4 45 1 13 4 46 1 14 5 6 2 15 5 47 1 16 6 7 1 17 6 48 1 18 7 8 1 19 7 49 1 20 7 50 1 21 8 9 1 22 8 51 1 23 8 52 1 24 9 10 1 25 9 53 1 26 9 54 1 27 10 11 1 28 10 55 1 29 10 56 1 30 11 12 1 31 11 57 1 32 11 58 1 33 12 13 1 34 12 59 1 35 12 60 1 36 13 14 1 37 13 61 1 38 13 62 1 39 14 15 2 40 14 16 1 41 16 17 1 42 17 18 1 43 17 63 1 44 17 64 1 45 18 19 1 46 18 20 1 47 18 22 1 48 20 21 1 49 20 65 1 50 20 66 1 51 21 67 1 52 22 23 1 53 23 24 2 54 23 25 1 55 25 26 1 56 25 68 1 57 25 69 1 58 26 27 1 59 26 70 1 60 26 71 1 61 27 28 1 62 27 72 1 63 27 73 1 64 28 29 1 65 28 74 1 66 28 75 1 67 29 30 1 68 29 76 1 69 29 77 1 70 30 31 1 71 30 78 1 72 30 79 1 73 31 32 1 74 31 80 1 75 31 81 1 76 32 33 2 77 32 82 1 78 33 34 1 79 33 83 1 80 34 35 1 81 34 84 1 82 34 85 1 83 35 36 1 84 35 86 1 85 35 87 1 86 36 37 1 87 36 88 1 88 36 89 1 89 37 90 1 90 37 91 1 91 37 92 1 @MOLECULE ZINC04097164 60 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1536 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1259 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1205 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1176 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1444 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> 0.1357 7 H1 -2.2249 -4.4827 0.8411 H 1 <0> 0.1071 8 C7 -4.2344 -4.6451 0.1414 C.2 1 <0> -0.1900 9 C8 -4.7117 -5.4786 -0.7495 C.2 1 <0> -0.1356 10 C9 -6.1189 -6.0008 -0.6150 C.3 1 <0> -0.0502 11 H2 -6.5994 -5.5770 0.2668 H 1 <0> 0.0895 12 C10 -6.9406 -5.6786 -1.8878 C.3 1 <0> 0.1083 13 H3 -6.3273 -5.7896 -2.7820 H 1 <0> 0.0655 14 C11 -8.0591 -6.7495 -1.8528 C.3 1 <0> -0.1919 15 C12 -7.3521 -8.0179 -1.3321 C.3 1 <0> 0.1067 16 H4 -7.0423 -8.6432 -2.1695 H 1 <0> 0.0591 17 C13 -6.1182 -7.5417 -0.5415 C.3 1 <0> -0.0755 18 H5 -5.2093 -7.9368 -0.9952 H 1 <0> 0.0825 19 C14 -6.2178 -7.9969 0.9158 C.3 1 <0> -0.0950 20 C15 -6.0908 -9.5201 0.9842 C.3 1 <0> -0.1178 21 C16 -6.1904 -9.9753 2.4415 C.3 1 <0> -0.1156 22 C17 -6.0634 -11.4985 2.5098 C.3 1 <0> -0.1183 23 C18 -6.1630 -11.9538 3.9671 C.3 1 <0> -0.0932 24 C19 -6.0360 -13.4769 4.0354 C.3 1 <0> -0.1834 25 C20 -6.1341 -13.9253 5.4709 C.2 1 <0> 0.4873 26 O1 -6.2910 -13.1028 6.3571 O.co2 1 <0> -0.7000 27 O2 -6.0565 -15.1106 5.7459 O.co2 1 <0> -0.7109 28 O3 -8.2293 -8.7497 -0.4735 O.3 1 <0> -0.5459 29 O4 -7.4923 -4.3623 -1.8146 O.3 1 <0> -0.5594 30 O5 -2.2631 -4.5849 -1.2221 O.3 1 <0> -0.5576 31 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0527 32 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0525 33 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0531 34 H9 0.5123 -0.3556 -0.8948 H 1 <0> 0.0605 35 H10 0.5293 -0.3651 0.8851 H 1 <0> 0.0609 36 H11 -1.9435 -0.1821 0.9097 H 1 <0> 0.0602 37 H12 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0594 38 H13 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0676 39 H14 -0.8854 -2.4246 0.8875 H 1 <0> 0.0617 40 H15 -3.3581 -2.2415 0.9121 H 1 <0> 0.0723 41 H16 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0653 42 H17 -4.8494 -4.3322 0.9722 H 1 <0> 0.1154 43 H18 -4.0967 -5.7915 -1.5803 H 1 <0> 0.1163 44 H19 -8.8542 -6.4487 -1.1706 H 1 <0> 0.0868 45 H20 -8.4571 -6.9182 -2.8534 H 1 <0> 0.0686 46 H21 -5.4159 -7.5392 1.4951 H 1 <0> 0.0542 47 H22 -7.1811 -7.6939 1.3261 H 1 <0> 0.0685 48 H23 -6.8927 -9.9779 0.4049 H 1 <0> 0.0815 49 H24 -5.1276 -9.8232 0.5739 H 1 <0> 0.0473 50 H25 -5.3885 -9.5176 3.0207 H 1 <0> 0.0538 51 H26 -7.1537 -9.6723 2.8518 H 1 <0> 0.0583 52 H27 -6.8653 -11.9563 1.9306 H 1 <0> 0.0531 53 H28 -5.1001 -11.8016 2.0995 H 1 <0> 0.0514 54 H29 -5.3611 -11.4960 4.5464 H 1 <0> 0.0560 55 H30 -7.1263 -11.6507 4.3774 H 1 <0> 0.0565 56 H31 -6.8379 -13.9347 3.4562 H 1 <0> 0.0536 57 H32 -5.0727 -13.7800 3.6251 H 1 <0> 0.0534 58 H33 -9.0364 -9.0590 -0.9071 H 1 <0> 0.3715 59 H34 -8.0161 -4.1119 -2.5879 H 1 <0> 0.3764 60 H35 -2.7489 -4.3018 -2.0088 H 1 <0> 0.3720 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 28 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 1 42 20 48 1 43 20 49 1 44 21 22 1 45 21 50 1 46 21 51 1 47 22 23 1 48 22 52 1 49 22 53 1 50 23 24 1 51 23 54 1 52 23 55 1 53 24 25 1 54 24 56 1 55 24 57 1 56 25 26 2 57 25 27 1 58 28 58 1 59 29 59 1 60 30 60 1 @MOLECULE ZINC15721425 72 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6356 1.3276 0.4249 C.3 1 <0> -0.1782 2 C2 0.0048 -0.0006 0.0021 C.3 1 <0> 0.0142 3 H1 -1.0702 0.1308 -0.1217 H 1 <0> 0.1610 4 C3 0.6094 -0.4510 -1.3028 C.2 1 <0> 0.5180 5 O1 1.5649 -1.1979 -1.3026 O.2 1 <0> -0.5000 6 N1 0.0882 -0.0238 -2.4700 N.am 1 <0> -0.5836 7 C4 -0.9975 0.9628 -2.6163 C.3 1 <0> 0.0855 8 C5 -0.8046 1.5575 -4.0336 C.3 1 <0> -0.1336 9 C6 -0.3446 0.3107 -4.8345 C.3 1 <0> -0.1274 10 C7 0.5125 -0.4598 -3.8084 C.3 1 <0> 0.1198 11 H2 0.3459 -1.5313 -3.9194 H 1 <0> 0.1148 12 C8 1.9711 -0.1411 -4.0128 C.2 1 <0> 0.5111 13 O2 2.6034 0.3987 -3.1298 O.2 1 <0> -0.5245 14 N2 2.5730 -0.4559 -5.1769 N.am 1 <0> -0.7100 15 C9 3.9910 -0.1461 -5.3756 C.3 1 <0> 0.1093 16 C10 4.4159 -0.5966 -6.7495 C.2 1 <0> 0.5348 17 O3 3.6133 -1.1245 -7.4898 O.2 1 <0> -0.5275 18 N3 5.6878 -0.4128 -7.1556 N.am 1 <0> -0.5955 19 C11 6.7630 0.2064 -6.3593 C.3 1 <0> 0.0953 20 C12 8.0753 -0.3596 -6.9570 C.3 1 <0> -0.1335 21 C13 7.7292 -0.4189 -8.4683 C.3 1 <0> -0.1280 22 C14 6.2345 -0.8024 -8.4636 C.3 1 <0> 0.1232 23 H3 5.7139 -0.2667 -9.2574 H 1 <0> 0.0965 24 C15 6.0835 -2.2889 -8.6600 C.2 1 <0> 0.5056 25 O4 5.5693 -2.9657 -7.7949 O.2 1 <0> -0.5215 26 N4 6.5197 -2.8661 -9.7971 N.am 1 <0> -0.6991 27 C16 6.3729 -4.3112 -9.9880 C.3 1 <0> 0.0794 28 H4 5.4447 -4.6464 -9.5252 H 1 <0> 0.0829 29 C17 6.3396 -4.6271 -11.4847 C.3 1 <0> -0.1076 30 C18 5.0879 -4.0071 -12.1090 C.3 1 <0> -0.1323 31 C19 5.0545 -4.3230 -13.6057 C.3 1 <0> 0.0800 32 N5 3.8560 -3.7293 -14.2035 N.pl3 1 <0> -0.6515 33 C20 3.6233 -3.8742 -15.4778 C.cat 1 <0> 0.7349 34 N6 4.5025 -4.5840 -16.2608 N.pl3 1 <0> -0.8125 35 N7 2.4985 -3.3171 -16.0388 N.pl3 1 <0> -0.8193 36 C21 7.5380 -5.0231 -9.3502 C.2 1 <0> 0.4883 37 O5 7.3939 -6.1477 -8.9019 O.co2 1 <0> -0.6880 38 O6 8.6247 -4.4744 -9.2825 O.co2 1 <0> -0.6844 39 N8 0.2585 -1.0139 1.0349 N.4 1 <0> -0.6216 40 H5 1.7060 1.1893 0.5773 H 1 <0> 0.0937 41 H6 0.4728 2.0717 -0.3549 H 1 <0> 0.1100 42 H7 0.1775 1.6682 1.3534 H 1 <0> 0.0984 43 H8 -1.9681 0.4729 -2.5393 H 1 <0> 0.0883 44 H9 -0.9047 1.7436 -1.8614 H 1 <0> 0.0861 45 H10 -1.7440 1.9482 -4.4245 H 1 <0> 0.1010 46 H11 -0.0332 2.3276 -4.0325 H 1 <0> 0.0848 47 H12 -1.2025 -0.2833 -5.1495 H 1 <0> 0.0991 48 H13 0.2583 0.6051 -5.6936 H 1 <0> 0.0970 49 H14 2.0673 -0.8877 -5.8831 H 1 <0> 0.4133 50 H15 4.1446 0.9290 -5.2821 H 1 <0> 0.0993 51 H16 4.5852 -0.6647 -4.6233 H 1 <0> 0.1010 52 H17 6.7356 1.2911 -6.4635 H 1 <0> 0.0781 53 H18 6.6702 -0.0773 -5.3110 H 1 <0> 0.0801 54 H19 8.9112 0.3156 -6.7737 H 1 <0> 0.0931 55 H20 8.2858 -1.3547 -6.5650 H 1 <0> 0.0851 56 H21 7.8801 0.5536 -8.9369 H 1 <0> 0.0877 57 H22 8.3201 -1.1856 -8.9694 H 1 <0> 0.1008 58 H23 6.9309 -2.3248 -10.4890 H 1 <0> 0.3896 59 H24 7.2273 -4.2134 -11.9632 H 1 <0> 0.0750 60 H25 6.3198 -5.7075 -11.6277 H 1 <0> 0.0855 61 H26 4.2002 -4.4208 -11.6305 H 1 <0> 0.0812 62 H27 5.1076 -2.9267 -11.9661 H 1 <0> 0.0792 63 H28 5.9422 -3.9093 -14.0842 H 1 <0> 0.1021 64 H29 5.0348 -5.4034 -13.7486 H 1 <0> 0.1027 65 H30 5.2960 -4.9771 -15.8650 H 1 <0> 0.4391 66 H31 4.3293 -4.6918 -17.2091 H 1 <0> 0.4365 67 H32 1.8782 -2.8162 -15.4863 H 1 <0> 0.4366 68 H33 2.3253 -3.4248 -16.9871 H 1 <0> 0.4367 69 H34 -0.1463 -0.7123 1.9086 H 1 <0> 0.4428 70 H35 -0.1575 -1.8898 0.7561 H 1 <0> 0.4395 71 H36 3.2357 -3.2285 -13.6510 H 1 <0> 0.4380 72 H37 1.2536 -1.1356 1.1495 H 1 <0> 0.4439 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 39 1 8 4 5 2 9 4 6 am 10 6 10 1 11 6 7 1 12 7 8 1 13 7 43 1 14 7 44 1 15 8 9 1 16 8 45 1 17 8 46 1 18 9 10 1 19 9 47 1 20 9 48 1 21 10 11 1 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 49 1 27 15 16 1 28 15 50 1 29 15 51 1 30 16 17 2 31 16 18 am 32 18 22 1 33 18 19 1 34 19 20 1 35 19 52 1 36 19 53 1 37 20 21 1 38 20 54 1 39 20 55 1 40 21 22 1 41 21 56 1 42 21 57 1 43 22 23 1 44 22 24 1 45 24 25 2 46 24 26 am 47 26 27 1 48 26 58 1 49 27 28 1 50 27 29 1 51 27 36 1 52 29 30 1 53 29 59 1 54 29 60 1 55 30 31 1 56 30 61 1 57 30 62 1 58 31 32 1 59 31 63 1 60 31 64 1 61 32 33 2 62 32 71 1 63 33 34 1 64 33 35 1 65 34 65 1 66 34 66 1 67 35 67 1 68 35 68 1 69 36 37 2 70 36 38 1 71 39 69 1 72 39 70 1 73 39 72 1 @MOLECULE ZINC00895668 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3291 1.2212 -0.0961 C.3 1 <0> -0.0558 2 N1 -0.0934 -0.2250 0.0082 N.4 1 <0> -0.3868 3 C2 0.5201 -0.7147 -1.2357 C.3 1 <0> -0.0032 4 C3 0.4742 -2.2432 -1.2330 C.3 1 <0> -0.1074 5 C4 1.0397 -2.7684 0.0622 C.ar 1 <0> -0.0522 6 C5 1.4081 -4.1035 0.1316 C.ar 1 <0> -0.1876 7 C6 1.9276 -4.6250 1.3030 C.ar 1 <0> 0.1334 8 C7 2.0800 -3.8024 2.4156 C.ar 1 <0> 0.0918 9 C8 1.7127 -2.4710 2.3401 C.ar 1 <0> -0.0838 10 C9 1.1932 -1.9520 1.1627 C.ar 1 <0> -0.1449 11 C10 0.8151 -0.4945 1.1262 C.3 1 <0> 0.0915 12 H1 1.7161 0.1078 1.0103 H 1 <0> 0.1491 13 C11 0.1244 -0.1197 2.4390 C.3 1 <0> -0.1011 14 C12 -1.1265 -0.9442 2.6017 C.ar 1 <0> -0.1282 15 C13 -2.3077 -0.5294 2.0150 C.ar 1 <0> -0.1329 16 C14 -3.4559 -1.2832 2.1631 C.ar 1 <0> -0.1361 17 C15 -3.4228 -2.4577 2.9008 C.ar 1 <0> 0.1254 18 C16 -2.2362 -2.8720 3.4882 C.ar 1 <0> -0.1318 19 C17 -1.0896 -2.1173 3.3328 C.ar 1 <0> -0.0770 20 O1 -4.5511 -3.2008 3.0483 O.3 1 <0> -0.4944 21 O2 2.5877 -4.3059 3.5724 O.3 1 <0> -0.4800 22 O3 2.2872 -5.9350 1.3674 O.3 1 <0> -0.2972 23 C18 2.1014 -6.7175 0.1862 C.3 1 <0> 0.0200 24 H2 0.6262 1.7404 -0.1727 H 1 <0> 0.1282 25 H3 -0.9276 1.4288 -0.9831 H 1 <0> 0.1289 26 H4 -0.8608 1.5675 0.7901 H 1 <0> 0.1254 27 H5 -0.0355 -0.3335 -2.0925 H 1 <0> 0.1390 28 H6 1.5559 -0.3798 -1.2895 H 1 <0> 0.1349 29 H7 -0.5587 -2.5749 -1.3384 H 1 <0> 0.1037 30 H8 1.0633 -2.6249 -2.0669 H 1 <0> 0.1250 31 H9 1.2885 -4.7395 -0.7330 H 1 <0> 0.1437 32 H10 1.8304 -1.8319 3.2026 H 1 <0> 0.1476 33 H11 0.7989 -0.3143 3.2729 H 1 <0> 0.1211 34 H12 -0.1374 0.9383 2.4227 H 1 <0> 0.1040 35 H13 -2.3329 0.3849 1.4408 H 1 <0> 0.1235 36 H14 -4.3785 -0.9584 1.7052 H 1 <0> 0.1376 37 H15 -2.2080 -3.7858 4.0630 H 1 <0> 0.1375 38 H16 -0.1646 -2.4416 3.7861 H 1 <0> 0.1347 39 H17 -4.6746 -3.8691 2.3604 H 1 <0> 0.3990 40 H18 3.5502 -4.2419 3.6402 H 1 <0> 0.3984 41 H19 1.0465 -6.7165 -0.0881 H 1 <0> 0.0607 42 H20 2.6888 -6.2922 -0.6275 H 1 <0> 0.0613 43 H21 2.4272 -7.7407 0.3733 H 1 <0> 0.1118 44 H22 -0.9701 -0.6997 0.1636 H 1 <0> 0.4234 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 11 1 6 2 3 1 7 2 44 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 31 1 18 7 8 ar 19 7 22 1 20 8 9 ar 21 8 21 1 22 9 10 ar 23 9 32 1 24 10 11 1 25 11 12 1 26 11 13 1 27 13 14 1 28 13 33 1 29 13 34 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 35 1 34 16 17 ar 35 16 36 1 36 17 18 ar 37 17 20 1 38 18 19 ar 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 23 1 44 23 41 1 45 23 42 1 46 23 43 1 @MOLECULE ZINC04658609 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1442 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0164 3 H1 -0.8731 -0.4913 0.4318 H 1 <0> 0.1248 4 C3 0.7052 -0.7011 -1.1645 C.3 1 <0> -0.0400 5 O1 1.2662 -0.6537 0.1509 O.3 1 <0> -0.3604 6 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0668 7 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0767 8 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0714 9 H5 0.2973 -1.6516 -1.5085 H 1 <0> 0.1109 10 H6 1.1572 -0.0740 -1.9329 H 1 <0> 0.1105 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 5 1 7 2 4 1 8 4 5 1 9 4 9 1 10 4 10 1 @MOLECULE ZINC00896156 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1649 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0984 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1456 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0507 5 H1 -1.9435 -0.1821 0.9097 H 1 <0> 0.1314 6 C5 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4894 7 O1 -1.3945 -2.6557 1.0571 O.co2 1 <0> -0.6339 8 O2 -1.4147 -2.6444 -1.0546 O.co2 1 <0> -0.6709 9 N1 -2.1438 -0.0470 -1.1772 N.4 1 <0> -0.6147 10 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0767 11 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0467 12 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0676 13 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0886 14 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0787 15 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0632 16 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.0616 17 H9 -1.6715 -0.3724 -2.0074 H 1 <0> 0.4326 18 H10 -3.0904 -0.3963 -1.1701 H 1 <0> 0.4299 19 H11 -2.1575 0.9619 -1.1717 H 1 <0> 0.4129 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 2 15 6 8 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE ZINC00334873 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3741 0.0096 C.ar 1 <0> 0.0211 2 C2 1.1851 2.0873 0.0020 C.ar 1 <0> -0.1853 3 C3 2.4015 1.3995 -0.0134 C.ar 1 <0> 0.0211 4 C4 2.4117 0.0213 -0.0209 C.ar 1 <0> -0.2188 5 C5 1.2141 -0.6845 -0.0137 C.ar 1 <0> 0.3260 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2189 7 Br1 -1.6233 -0.9705 0.0123 Br 1 <0> -0.0745 8 O1 1.2283 -2.0423 -0.0215 O.3 1 <0> -0.6390 9 Br2 4.0569 -0.9108 -0.0416 Br 1 <0> -0.0745 10 C7 1.1702 3.5192 0.0093 C.1 1 <0> 0.2901 11 N1 1.1583 4.6551 0.0151 N.1 1 <0> -0.4835 12 H1 -0.9587 1.9020 0.0259 H 1 <0> 0.1181 13 H2 3.3324 1.9471 -0.0197 H 1 <0> 0.1181 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 11 3 @MOLECULE ZINC01532490 42 43 0 0 0 SMALL USER_CHARGES 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid @ATOM 1 C1 0.0186 -2.0672 -1.2193 C.ar 1 <0> -0.0872 2 C2 -0.0058 -0.6897 -1.2051 C.ar 1 <0> -0.1315 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0935 4 C4 0.0231 -0.7059 1.2073 C.ar 1 <0> 0.0765 5 C5 0.0418 -2.0861 1.2026 C.ar 1 <0> -0.1045 6 C6 0.0397 -2.7785 -0.0144 C.ar 1 <0> -0.0683 7 C7 0.0591 -4.2479 -0.0264 C.2 1 <0> -0.0105 8 C8 0.0570 -4.9140 -1.2018 C.2 1 <0> -0.1838 9 C9 0.0758 -6.3316 -1.2133 C.2 1 <0> 0.4888 10 O1 0.0937 -6.9482 -0.1648 O.2 1 <0> -0.5206 11 O2 0.0737 -6.9968 -2.3872 O.3 1 <0> -0.2995 12 C10 0.0932 -8.4243 -2.3240 C.3 1 <0> 0.1026 13 H1 -0.4078 -8.7546 -1.4141 H 1 <0> 0.0928 14 C11 -0.6318 -8.9987 -3.5428 C.3 1 <0> -0.0814 15 C12 0.0715 -8.5350 -4.8200 C.3 1 <0> 0.1014 16 C13 1.5208 -9.0253 -4.8108 C.3 1 <0> -0.1570 17 C14 2.2458 -8.4509 -3.5921 C.3 1 <0> 0.0788 18 H2 2.2309 -7.3621 -3.6403 H 1 <0> 0.0730 19 C15 1.5425 -8.9146 -2.3149 C.3 1 <0> 0.1078 20 H3 2.0590 -8.5053 -1.4466 H 1 <0> 0.0586 21 O3 1.5621 -10.3420 -2.2517 O.3 1 <0> -0.5497 22 O4 3.5995 -8.9089 -3.5835 O.3 1 <0> -0.5755 23 C16 -0.6426 -9.1008 -6.0204 C.2 1 <0> 0.4483 24 O5 -1.2899 -10.1156 -5.9154 O.co2 1 <0> -0.6307 25 O6 0.0520 -7.1076 -4.8832 O.3 1 <0> -0.5423 26 O7 0.0255 -0.0300 2.3875 O.3 1 <0> -0.4919 27 O8 -0.0163 1.3539 0.0095 O.3 1 <0> -0.4924 28 H4 0.0172 -2.5978 -2.1600 H 1 <0> 0.1423 29 H5 -0.0265 -0.1418 -2.1356 H 1 <0> 0.1396 30 H6 0.0577 -2.6306 2.1352 H 1 <0> 0.1401 31 H7 0.0750 -4.7953 0.9045 H 1 <0> 0.1410 32 H8 0.0411 -4.3666 -2.1326 H 1 <0> 0.1450 33 H9 -0.6169 -10.0875 -3.4946 H 1 <0> 0.1104 34 H10 -1.6643 -8.6494 -3.5493 H 1 <0> 0.0751 35 H11 2.0219 -8.6950 -5.7207 H 1 <0> 0.0680 36 H12 1.5357 -10.1142 -4.7626 H 1 <0> 0.0808 37 H13 2.4507 -10.7232 -2.2425 H 1 <0> 0.3850 38 H14 4.1069 -8.6509 -4.3652 H 1 <0> 0.3808 39 H15 0.4816 -6.7427 -5.6689 H 1 <0> 0.3711 40 H16 -0.8571 0.1537 2.7373 H 1 <0> 0.3932 41 H17 0.8616 1.7592 0.0033 H 1 <0> 0.3945 42 O9 -0.5595 -8.4774 -7.2062 O.co2 1 <0> -0.7620 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 31 1 15 8 9 1 16 8 32 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 19 1 22 12 14 1 23 14 15 1 24 14 33 1 25 14 34 1 26 15 16 1 27 15 23 1 28 15 25 1 29 16 17 1 30 16 35 1 31 16 36 1 32 17 18 1 33 17 19 1 34 17 22 1 35 19 20 1 36 19 21 1 37 21 37 1 38 22 38 1 39 23 24 2 40 23 42 1 41 25 39 1 42 26 40 1 43 27 41 1 @MOLECULE ZINC00084134 20 21 0 0 0 SMALL USER_CHARGES naphthalene-1-carboxylic acid @ATOM 1 C1 1.1540 1.7766 -0.0492 C.ar 1 <0> -0.1197 2 C2 1.1551 3.1695 -0.0422 C.ar 1 <0> -0.1467 3 C3 -0.0135 3.8705 -0.0113 C.ar 1 <0> -0.0878 4 C4 -1.2325 3.1825 0.0137 C.ar 1 <0> -0.0368 5 C5 -1.2374 1.7661 0.0008 C.ar 1 <0> -0.0593 6 C6 -0.0131 1.0760 -0.0254 C.ar 1 <0> -0.1260 7 C7 -2.4629 1.0795 0.0195 C.ar 1 <0> -0.1240 8 C8 -3.6408 1.7616 0.0443 C.ar 1 <0> -0.1159 9 C9 -3.6836 3.1490 0.0521 C.ar 1 <0> -0.0952 10 C10 -2.5095 3.8922 0.0466 C.ar 1 <0> -0.0931 11 C11 -2.5516 5.3648 0.0555 C.2 1 <0> 0.4931 12 O1 -1.5215 6.0014 0.1567 O.co2 1 <0> -0.6231 13 H1 2.0934 1.2442 -0.0742 H 1 <0> 0.1128 14 H2 2.0948 3.7014 -0.0619 H 1 <0> 0.1160 15 H3 0.0009 4.9504 -0.0066 H 1 <0> 0.1704 16 H4 0.0016 -0.0039 -0.0311 H 1 <0> 0.1177 17 H5 -2.4707 -0.0005 0.0137 H 1 <0> 0.1169 18 H6 -4.5679 1.2078 0.0586 H 1 <0> 0.1161 19 H7 -4.6374 3.6550 0.0723 H 1 <0> 0.1321 20 O2 -3.7326 6.0058 -0.0488 O.co2 1 <0> -0.7475 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 1 20 11 12 2 21 11 20 1 @MOLECULE ZINC02389593 28 28 0 0 0 SMALL USER_CHARGES 4-methylamino-1-(3-pyridyl)butan-1-one @ATOM 1 C1 -0.0863 1.1305 -4.9109 C.3 1 <0> -0.0432 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.0073 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1460 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1549 5 C5 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4064 6 O1 -1.7143 2.2560 1.1498 O.2 1 <0> -0.4456 7 C6 -0.1978 1.2160 2.5777 C.ar 1 <0> -0.2388 8 C7 -0.8414 1.6666 3.7401 C.ar 1 <0> -0.0134 9 C8 -0.3145 1.2989 4.9646 C.ar 1 <0> -0.1793 10 C9 0.8258 0.5157 5.0045 C.ar 1 <0> 0.1398 11 N1 1.4142 0.1102 3.8952 N.ar 1 <0> -0.4894 12 C10 0.9498 0.4278 2.7050 C.ar 1 <0> 0.1484 13 H1 -0.6327 1.5048 -5.7766 H 1 <0> 0.1259 14 H2 0.9359 1.5080 -4.9354 H 1 <0> 0.1229 15 H3 -0.0719 0.0409 -4.9337 H 1 <0> 0.1229 16 H4 0.9860 1.4765 -2.4981 H 1 <0> 0.1334 17 H5 -0.0218 0.0093 -2.4963 H 1 <0> 0.1331 18 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0954 19 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0960 20 H8 0.0008 0.0859 0.0024 H 1 <0> 0.1013 21 H9 1.0099 1.4631 0.0003 H 1 <0> 0.1140 22 H10 -1.7276 2.2808 3.6800 H 1 <0> 0.1471 23 H11 -0.7854 1.6238 5.8807 H 1 <0> 0.1490 24 H12 1.2414 0.2317 5.9600 H 1 <0> 0.1683 25 H13 1.4593 0.0764 1.8199 H 1 <0> 0.1622 26 N2 -0.7558 1.5920 -3.6801 N.4 1 <0> -0.5202 27 H14 -1.7190 1.2366 -3.6650 H 1 <0> 0.4359 28 H15 -0.7695 2.6186 -3.6666 H 1 <0> 0.4359 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 26 1 5 2 3 1 6 2 16 1 7 2 17 1 8 2 26 1 9 3 4 1 10 3 18 1 11 3 19 1 12 4 5 1 13 4 20 1 14 4 21 1 15 5 6 2 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 22 1 21 9 10 ar 22 9 23 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 12 25 1 27 26 27 1 28 26 28 1 @MOLECULE ZINC05239470 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0236 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4312 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1186 4 C3 1.4677 -0.8726 1.7567 C.3 1 <0> -0.1297 5 C4 1.4908 -1.6446 3.0775 C.3 1 <0> -0.1649 6 C5 2.9127 -1.7719 3.5602 C.2 1 <0> 0.4031 7 O1 3.8182 -1.2925 2.9119 O.2 1 <0> -0.4442 8 C6 3.2021 -2.4781 4.8184 C.ar 1 <0> -0.2271 9 C7 4.5207 -2.5988 5.2823 C.ar 1 <0> -0.0181 10 C8 4.7378 -3.2717 6.4707 C.ar 1 <0> -0.1820 11 C9 3.6586 -3.7994 7.1579 C.ar 1 <0> 0.1304 12 N2 2.4283 -3.6712 6.6985 N.ar 1 <0> -0.4908 13 C10 2.1675 -3.0355 5.5756 C.ar 1 <0> 0.1476 14 N3 0.0002 -0.6430 -1.1186 N.2 1 <0> -0.0949 15 O2 -0.0182 -0.0284 -2.1700 O.2 1 <0> -0.0744 16 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0737 17 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0949 18 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0821 19 H4 -0.5656 -0.2080 2.0108 H 1 <0> 0.0957 20 H5 -0.3982 -1.7366 1.1143 H 1 <0> 0.0957 21 H6 2.0575 -1.4079 1.0126 H 1 <0> 0.0779 22 H7 1.8900 0.1207 1.9091 H 1 <0> 0.0779 23 H8 0.9010 -1.1093 3.8216 H 1 <0> 0.1079 24 H9 1.0685 -2.6378 2.9251 H 1 <0> 0.1081 25 H10 5.3447 -2.1775 4.7256 H 1 <0> 0.1456 26 H11 5.7394 -3.3846 6.8585 H 1 <0> 0.1450 27 H12 3.8263 -4.3256 8.0860 H 1 <0> 0.1642 28 H13 1.1466 -2.9474 5.2345 H 1 <0> 0.1654 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 14 1 7 3 4 1 8 3 19 1 9 3 20 1 10 4 5 1 11 4 21 1 12 4 22 1 13 5 6 1 14 5 23 1 15 5 24 1 16 6 7 2 17 6 8 1 18 8 13 ar 19 8 9 ar 20 9 10 ar 21 9 25 1 22 10 11 ar 23 10 26 1 24 11 12 ar 25 11 27 1 26 12 13 ar 27 13 28 1 28 14 15 2 @MOLECULE ZINC05742780 51 54 0 0 0 SMALL USER_CHARGES 5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 0.3909 0.5150 -10.8240 C.ar 1 <0> -0.0619 2 C2 -0.2561 1.0147 -11.9324 C.ar 1 <0> -0.1473 3 C3 -1.4274 1.7479 -11.7840 C.ar 1 <0> 0.1345 4 C4 -1.9533 1.9764 -10.5181 C.ar 1 <0> -0.1495 5 C5 -1.3154 1.4763 -9.4046 C.ar 1 <0> -0.0610 6 C6 -0.1374 0.7379 -9.5493 C.ar 1 <0> -0.0832 7 C7 0.5496 0.2007 -8.3596 C.2 1 <0> 0.2069 8 C8 1.6940 -0.5140 -8.5321 C.2 1 <0> -0.3099 9 C9 2.3668 -1.0371 -7.4025 C.2 1 <0> 0.4246 10 O1 3.3955 -1.6831 -7.5201 O.2 1 <0> -0.4573 11 C10 1.7767 -0.7720 -6.0794 C.ar 1 <0> -0.2854 12 C11 2.3748 -1.2516 -4.9073 C.ar 1 <0> 0.2410 13 C12 1.7891 -0.9815 -3.6844 C.ar 1 <0> -0.2426 14 C13 0.6150 -0.2389 -3.6210 C.ar 1 <0> 0.2053 15 C14 0.0148 0.2341 -4.7775 C.ar 1 <0> -0.1866 16 C15 0.5903 -0.0217 -6.0124 C.ar 1 <0> 0.1995 17 O2 0.0212 0.4354 -7.1480 O.3 1 <0> -0.2177 18 O3 0.0481 0.0206 -2.4150 O.3 1 <0> -0.3101 19 C16 0.7115 -0.4992 -1.2610 C.3 1 <0> 0.2131 20 H1 1.7472 -0.1594 -1.2531 H 1 <0> 0.1210 21 C17 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0665 22 H2 0.5310 -0.3660 0.8836 H 1 <0> 0.1042 23 C18 -1.4345 -0.5355 0.0129 C.3 1 <0> 0.0838 24 H3 -1.9791 -0.1318 -0.8406 H 1 <0> 0.0824 25 C19 -1.4022 -2.0645 -0.0743 C.3 1 <0> 0.0899 26 H4 -2.4213 -2.4482 -0.1229 H 1 <0> 0.0851 27 C20 -0.6385 -2.4800 -1.3344 C.3 1 <0> 0.0997 28 H5 -1.1622 -2.1094 -2.2156 H 1 <0> 0.0897 29 O4 0.6787 -1.9274 -1.2954 O.3 1 <0> -0.3521 30 C21 -0.5500 -4.0061 -1.3974 C.3 1 <0> 0.0892 31 O5 0.0594 -4.3975 -2.6293 O.3 1 <0> -0.5669 32 O6 -0.7455 -2.5948 1.0788 O.3 1 <0> -0.5488 33 O7 -2.0816 -0.1393 1.2238 O.3 1 <0> -0.5589 34 O8 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5506 35 O9 3.5203 -1.9765 -4.9714 O.3 1 <0> -0.4741 36 O10 -2.0594 2.2428 -12.8789 O.3 1 <0> -0.4969 37 H6 1.3033 -0.0511 -10.9399 H 1 <0> 0.1414 38 H7 0.1495 0.8401 -12.9179 H 1 <0> 0.1409 39 H8 -2.8637 2.5467 -10.4073 H 1 <0> 0.1389 40 H9 -1.7249 1.6540 -8.4212 H 1 <0> 0.1405 41 H10 2.0863 -0.6812 -9.5244 H 1 <0> 0.1625 42 H11 2.2443 -1.3483 -2.7763 H 1 <0> 0.1532 43 H12 -0.8993 0.8060 -4.7161 H 1 <0> 0.1530 44 H13 0.0502 -4.3700 -0.5634 H 1 <0> 0.0691 45 H14 -1.5519 -4.4310 -1.3366 H 1 <0> 0.0646 46 H15 0.1482 -5.3543 -2.7377 H 1 <0> 0.3845 47 H16 -1.1735 -2.3661 1.9152 H 1 <0> 0.3896 48 H17 -2.1315 0.8184 1.3479 H 1 <0> 0.3951 49 H18 0.8606 1.8301 0.0037 H 1 <0> 0.3889 50 H19 3.3787 -2.9296 -5.0528 H 1 <0> 0.4044 51 H20 -1.7690 3.1293 -13.1335 H 1 <0> 0.3981 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC28539109 44 43 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0524 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1537 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0530 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0530 5 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1262 6 C3 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1211 7 C4 -1.4657 3.6025 2.5340 C.3 1 <0> -0.1213 8 C5 -1.4865 5.1323 2.5424 C.3 1 <0> -0.1203 9 C6 -2.2026 5.6257 3.8012 C.3 1 <0> -0.1209 10 C7 -2.2234 7.1556 3.8097 C.3 1 <0> -0.1199 11 C8 -2.9395 7.6490 5.0685 C.3 1 <0> -0.1200 12 C9 -2.9603 9.1788 5.0769 C.3 1 <0> -0.1201 13 C10 -3.6764 9.6723 6.3357 C.3 1 <0> -0.1021 14 C11 -3.6971 11.2021 6.3441 C.3 1 <0> -0.1399 15 C12 -4.4025 11.6881 7.5840 C.2 1 <0> 0.4987 16 O1 -4.8451 10.8895 8.3823 O.2 1 <0> -0.5639 17 N1 -4.5416 13.0102 7.8057 N.am 1 <0> -0.7018 18 C13 -5.2273 13.4827 9.0110 C.3 1 <0> 0.0498 19 C14 -5.2477 14.9895 9.0193 C.2 1 <0> 0.4899 20 O2 -4.7368 15.6111 8.1033 O.co2 1 <0> -0.6927 21 O3 -5.7751 15.5869 9.9420 O.co2 1 <0> -0.6893 22 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.0601 23 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.0601 24 H6 0.2730 3.4864 1.2675 H 1 <0> 0.0603 25 H7 -1.2768 3.4701 0.3922 H 1 <0> 0.0603 26 H8 -2.4883 3.2252 2.5418 H 1 <0> 0.0603 27 H9 -0.9385 3.2414 3.4171 H 1 <0> 0.0603 28 H10 -0.4639 5.5096 2.5347 H 1 <0> 0.0601 29 H11 -2.0137 5.4934 1.6594 H 1 <0> 0.0601 30 H12 -3.2252 5.2485 3.8090 H 1 <0> 0.0603 31 H13 -1.6754 5.2647 4.6843 H 1 <0> 0.0603 32 H14 -1.2008 7.5329 3.8019 H 1 <0> 0.0600 33 H15 -2.7506 7.5167 2.9266 H 1 <0> 0.0600 34 H16 -3.9621 7.2717 5.0762 H 1 <0> 0.0612 35 H17 -2.4123 7.2879 5.9515 H 1 <0> 0.0612 36 H18 -1.9377 9.5561 5.0691 H 1 <0> 0.0609 37 H19 -3.4874 9.5399 4.1938 H 1 <0> 0.0609 38 H20 -4.6990 9.2950 6.3434 H 1 <0> 0.0674 39 H21 -3.1492 9.3112 7.2187 H 1 <0> 0.0674 40 H22 -2.6745 11.5794 6.3364 H 1 <0> 0.0891 41 H23 -4.2243 11.5632 5.4610 H 1 <0> 0.0891 42 H24 -4.1876 13.6489 7.1672 H 1 <0> 0.4075 43 H25 -6.2499 13.1054 9.0188 H 1 <0> 0.0645 44 H26 -4.7001 13.1216 9.8941 H 1 <0> 0.0645 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 22 1 7 5 23 1 8 6 7 1 9 6 24 1 10 6 25 1 11 7 8 1 12 7 26 1 13 7 27 1 14 8 9 1 15 8 28 1 16 8 29 1 17 9 10 1 18 9 30 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 14 1 30 13 38 1 31 13 39 1 32 14 15 1 33 14 40 1 34 14 41 1 35 15 16 2 36 15 17 am 37 17 18 1 38 17 42 1 39 18 19 1 40 18 43 1 41 18 44 1 42 19 20 2 43 19 21 1 @MOLECULE ZINC00896276 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1679 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1265 3 N1 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.6791 4 C3 -1.6061 -1.8712 0.0073 C.ar 1 <0> 0.6423 5 N2 -2.8525 -2.3319 0.0112 N.ar 1 <0> -0.6515 6 C4 -3.0734 -3.6419 0.0058 C.ar 1 <0> 0.6458 7 N3 -2.0465 -4.4885 -0.0034 N.ar 1 <0> -0.6279 8 C5 -0.8069 -4.0268 -0.0072 C.ar 1 <0> 0.4775 9 N4 -0.5836 -2.7226 -0.0070 N.ar 1 <0> -0.6226 10 Cl1 0.5299 -5.1344 -0.0187 Cl 1 <0> 0.0406 11 N5 -4.3663 -4.1243 0.0103 N.pl3 1 <0> -0.7991 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0804 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0635 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0635 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0735 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0735 17 H6 -2.1181 0.1091 0.0229 H 1 <0> 0.4189 18 H7 -5.1144 -3.5069 0.0174 H 1 <0> 0.4206 19 H8 -4.5271 -5.0809 0.0064 H 1 <0> 0.4215 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 6 7 ar 14 6 11 1 15 7 8 ar 16 8 9 ar 17 8 10 1 18 11 18 1 19 11 19 1 @MOLECULE ZINC32786364 129 128 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1212 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1206 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1206 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1205 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1206 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1205 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1206 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1205 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1206 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1204 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1208 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1202 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> -0.1210 19 C19 -12.7504 -17.0090 0.0325 C.3 1 <0> -0.1199 20 C20 -12.7296 -18.5388 0.0240 C.3 1 <0> -0.1204 21 C21 -14.1650 -19.0684 0.0349 C.3 1 <0> -0.1201 22 C22 -14.1443 -20.5982 0.0265 C.3 1 <0> -0.1042 23 C23 -15.5797 -21.1278 0.0374 C.3 1 <0> -0.1410 24 C24 -15.5592 -22.6347 0.0291 C.2 1 <0> 0.5147 25 O1 -14.5008 -23.2267 0.0158 O.2 1 <0> -0.5386 26 N1 -16.7171 -23.3244 0.0364 N.am 1 <0> -0.7196 27 C25 -16.6973 -24.7892 0.0284 C.3 1 <0> 0.1190 28 H1 -15.8563 -25.1379 -0.5710 H 1 <0> 0.1068 29 C26 -16.5509 -25.3052 1.4613 C.3 1 <0> 0.0674 30 O2 -17.7095 -24.9469 2.2172 O.3 1 <0> -0.5526 31 C27 -18.0033 -25.3137 -0.5716 C.3 1 <0> 0.1389 32 H2 -17.9885 -26.4036 -0.5776 H 1 <0> 0.1099 33 C28 -18.1475 -24.8055 -1.9830 C.2 1 <0> -0.2036 34 C29 -18.2322 -25.6525 -2.9788 C.2 1 <0> -0.1261 35 C30 -18.3763 -25.1443 -4.3901 C.3 1 <0> -0.0946 36 C31 -17.2652 -25.7346 -5.2607 C.3 1 <0> -0.1158 37 C32 -17.4115 -25.2187 -6.6936 C.3 1 <0> -0.1203 38 C33 -16.3004 -25.8089 -7.5642 C.3 1 <0> -0.1206 39 C34 -16.4467 -25.2930 -8.9971 C.3 1 <0> -0.1203 40 C35 -15.3356 -25.8832 -9.8677 C.3 1 <0> -0.1207 41 C36 -15.4819 -25.3673 -11.3006 C.3 1 <0> -0.1204 42 C37 -14.3708 -25.9576 -12.1712 C.3 1 <0> -0.1207 43 C38 -14.5172 -25.4416 -13.6041 C.3 1 <0> -0.1206 44 C39 -13.4060 -26.0319 -14.4747 C.3 1 <0> -0.1212 45 C40 -13.5524 -25.5159 -15.9076 C.3 1 <0> -0.1212 46 C41 -12.4412 -26.1062 -16.7781 C.3 1 <0> -0.1262 47 C42 -12.5876 -25.5903 -18.2111 C.3 1 <0> -0.1543 48 O3 -19.1059 -24.8566 0.2141 O.3 1 <0> -0.5279 49 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0535 50 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 51 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 52 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 53 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 54 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 55 H9 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 56 H10 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 57 H11 -0.8854 -2.4246 0.8875 H 1 <0> 0.0605 58 H12 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 59 H13 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 60 H14 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0604 61 H15 -2.3000 -4.4840 0.8900 H 1 <0> 0.0604 62 H16 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 63 H17 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 64 H18 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0603 65 H19 -3.7146 -6.5434 0.8924 H 1 <0> 0.0603 66 H20 -6.1874 -6.3604 0.9170 H 1 <0> 0.0603 67 H21 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0603 68 H22 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0603 69 H23 -5.1293 -8.6028 0.8949 H 1 <0> 0.0603 70 H24 -7.6020 -8.4198 0.9195 H 1 <0> 0.0603 71 H25 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0602 72 H26 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0603 73 H27 -6.5439 -10.6622 0.8973 H 1 <0> 0.0603 74 H28 -9.0167 -10.4792 0.9219 H 1 <0> 0.0602 75 H29 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0602 76 H30 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0603 77 H31 -7.9586 -12.7217 0.8998 H 1 <0> 0.0603 78 H32 -10.4313 -12.5386 0.9244 H 1 <0> 0.0602 79 H33 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0602 80 H34 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0603 81 H35 -9.3732 -14.7811 0.9022 H 1 <0> 0.0603 82 H36 -11.8459 -14.5981 0.9268 H 1 <0> 0.0602 83 H37 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0602 84 H38 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0606 85 H39 -10.7878 -16.8405 0.9047 H 1 <0> 0.0606 86 H40 -13.2606 -16.6575 0.9292 H 1 <0> 0.0605 87 H41 -13.2776 -16.6479 -0.8506 H 1 <0> 0.0604 88 H42 -12.2195 -18.8903 -0.8727 H 1 <0> 0.0619 89 H43 -12.2025 -18.8999 0.9071 H 1 <0> 0.0619 90 H44 -14.6752 -18.7169 0.9317 H 1 <0> 0.0620 91 H45 -14.6922 -18.7073 -0.8482 H 1 <0> 0.0618 92 H46 -13.6341 -20.9498 -0.8703 H 1 <0> 0.0692 93 H47 -13.6171 -20.9593 0.9096 H 1 <0> 0.0691 94 H48 -16.0899 -20.7763 0.9341 H 1 <0> 0.0940 95 H49 -16.1068 -20.7667 -0.8457 H 1 <0> 0.0928 96 H50 -17.5636 -22.8508 0.0470 H 1 <0> 0.3980 97 H51 -16.4469 -26.3901 1.4480 H 1 <0> 0.0525 98 H52 -15.6669 -24.8610 1.9189 H 1 <0> 0.0495 99 H53 -17.6856 -25.2426 3.1376 H 1 <0> 0.3749 100 H54 -18.1809 -23.7430 -2.1736 H 1 <0> 0.1107 101 H55 -18.1987 -26.7150 -2.7882 H 1 <0> 0.1112 102 H56 -19.3464 -25.4437 -4.7868 H 1 <0> 0.0746 103 H57 -18.3020 -24.0569 -4.3941 H 1 <0> 0.0658 104 H58 -16.2951 -25.4352 -4.8640 H 1 <0> 0.0622 105 H59 -17.3395 -26.8221 -5.2567 H 1 <0> 0.0634 106 H60 -18.3816 -25.5180 -7.0903 H 1 <0> 0.0618 107 H61 -17.3372 -24.1312 -6.6976 H 1 <0> 0.0607 108 H62 -15.3303 -25.5096 -7.1675 H 1 <0> 0.0607 109 H63 -16.3747 -26.8964 -7.5602 H 1 <0> 0.0610 110 H64 -17.4168 -25.5923 -9.3938 H 1 <0> 0.0606 111 H65 -16.3724 -24.2055 -9.0011 H 1 <0> 0.0603 112 H66 -14.3655 -25.5839 -9.4710 H 1 <0> 0.0604 113 H67 -15.4099 -26.9707 -9.8637 H 1 <0> 0.0605 114 H68 -16.4521 -25.6667 -11.6973 H 1 <0> 0.0603 115 H69 -15.4077 -24.2798 -11.3046 H 1 <0> 0.0603 116 H70 -13.4007 -25.6582 -11.7745 H 1 <0> 0.0604 117 H71 -14.4451 -27.0450 -12.1672 H 1 <0> 0.0604 118 H72 -15.4873 -25.7410 -14.0008 H 1 <0> 0.0604 119 H73 -14.4429 -24.3542 -13.6081 H 1 <0> 0.0604 120 H74 -12.4359 -25.7325 -14.0780 H 1 <0> 0.0605 121 H75 -13.4803 -27.1194 -14.4707 H 1 <0> 0.0605 122 H76 -14.5225 -25.8153 -16.3042 H 1 <0> 0.0605 123 H77 -13.4781 -24.4285 -15.9116 H 1 <0> 0.0605 124 H78 -11.4711 -25.8069 -16.3815 H 1 <0> 0.0603 125 H79 -12.5155 -27.1937 -16.7742 H 1 <0> 0.0602 126 H80 -13.5577 -25.8896 -18.6077 H 1 <0> 0.0533 127 H81 -12.5133 -24.5028 -18.2150 H 1 <0> 0.0533 128 H82 -11.7960 -26.0108 -18.8313 H 1 <0> 0.0535 129 H83 -19.1811 -23.8938 0.2638 H 1 <0> 0.3669 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 52 1 7 2 53 1 8 3 4 1 9 3 54 1 10 3 55 1 11 4 5 1 12 4 56 1 13 4 57 1 14 5 6 1 15 5 58 1 16 5 59 1 17 6 7 1 18 6 60 1 19 6 61 1 20 7 8 1 21 7 62 1 22 7 63 1 23 8 9 1 24 8 64 1 25 8 65 1 26 9 10 1 27 9 66 1 28 9 67 1 29 10 11 1 30 10 68 1 31 10 69 1 32 11 12 1 33 11 70 1 34 11 71 1 35 12 13 1 36 12 72 1 37 12 73 1 38 13 14 1 39 13 74 1 40 13 75 1 41 14 15 1 42 14 76 1 43 14 77 1 44 15 16 1 45 15 78 1 46 15 79 1 47 16 17 1 48 16 80 1 49 16 81 1 50 17 18 1 51 17 82 1 52 17 83 1 53 18 19 1 54 18 84 1 55 18 85 1 56 19 20 1 57 19 86 1 58 19 87 1 59 20 21 1 60 20 88 1 61 20 89 1 62 21 22 1 63 21 90 1 64 21 91 1 65 22 23 1 66 22 92 1 67 22 93 1 68 23 24 1 69 23 94 1 70 23 95 1 71 24 25 2 72 24 26 am 73 26 27 1 74 26 96 1 75 27 28 1 76 27 29 1 77 27 31 1 78 29 30 1 79 29 97 1 80 29 98 1 81 30 99 1 82 31 32 1 83 31 33 1 84 31 48 1 85 33 34 2 86 33 100 1 87 34 35 1 88 34 101 1 89 35 36 1 90 35 102 1 91 35 103 1 92 36 37 1 93 36 104 1 94 36 105 1 95 37 38 1 96 37 106 1 97 37 107 1 98 38 39 1 99 38 108 1 100 38 109 1 101 39 40 1 102 39 110 1 103 39 111 1 104 40 41 1 105 40 112 1 106 40 113 1 107 41 42 1 108 41 114 1 109 41 115 1 110 42 43 1 111 42 116 1 112 42 117 1 113 43 44 1 114 43 118 1 115 43 119 1 116 44 45 1 117 44 120 1 118 44 121 1 119 45 46 1 120 45 122 1 121 45 123 1 122 46 47 1 123 46 124 1 124 46 125 1 125 47 126 1 126 47 127 1 127 47 128 1 128 48 129 1 @MOLECULE ZINC32786368 129 128 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3518 3.3095 -1.7302 C.3 1 <0> -0.1543 2 C2 -3.1445 1.7962 -1.6418 C.3 1 <0> -0.1261 3 C3 -4.5046 1.0973 -1.5907 C.3 1 <0> -0.1213 4 C4 -4.2973 -0.4160 -1.5022 C.3 1 <0> -0.1212 5 C5 -5.6574 -1.1149 -1.4512 C.3 1 <0> -0.1207 6 C6 -5.4501 -2.6282 -1.3627 C.3 1 <0> -0.1206 7 C7 -6.8102 -3.3272 -1.3116 C.3 1 <0> -0.1205 8 C8 -6.6029 -4.8405 -1.2232 C.3 1 <0> -0.1206 9 C9 -7.9630 -5.5394 -1.1721 C.3 1 <0> -0.1205 10 C10 -7.7557 -7.0527 -1.0836 C.3 1 <0> -0.1206 11 C11 -9.1158 -7.7516 -1.0325 C.3 1 <0> -0.1205 12 C12 -8.9085 -9.2649 -0.9441 C.3 1 <0> -0.1206 13 C13 -10.2686 -9.9639 -0.8930 C.3 1 <0> -0.1204 14 C14 -10.0613 -11.4772 -0.8045 C.3 1 <0> -0.1207 15 C15 -11.4214 -12.1761 -0.7535 C.3 1 <0> -0.1204 16 C16 -11.2141 -13.6894 -0.6650 C.3 1 <0> -0.1207 17 C17 -12.5742 -14.3883 -0.6139 C.3 1 <0> -0.1202 18 C18 -12.3669 -15.9016 -0.5255 C.3 1 <0> -0.1210 19 C19 -13.7270 -16.6006 -0.4744 C.3 1 <0> -0.1198 20 C20 -13.5197 -18.1139 -0.3859 C.3 1 <0> -0.1203 21 C21 -14.8798 -18.8128 -0.3349 C.3 1 <0> -0.1199 22 C22 -14.6725 -20.3261 -0.2464 C.3 1 <0> -0.1039 23 C23 -16.0326 -21.0250 -0.1953 C.3 1 <0> -0.1402 24 C24 -15.8285 -22.5156 -0.1082 C.2 1 <0> 0.5146 25 O1 -14.7057 -22.9738 -0.0888 O.2 1 <0> -0.5419 26 N1 -16.8936 -23.3395 -0.0518 N.am 1 <0> -0.7141 27 C25 -16.6951 -24.7885 0.0330 C.3 1 <0> 0.1224 28 H1 -15.8077 -24.9994 0.6298 H 1 <0> 0.1005 29 C26 -16.5115 -25.3612 -1.3739 C.3 1 <0> 0.0677 30 O2 -17.7130 -25.1746 -2.1247 O.3 1 <0> -0.5700 31 C27 -17.9170 -25.4330 0.6905 C.3 1 <0> 0.1384 32 H2 -18.8015 -25.2372 0.0843 H 1 <0> 0.1133 33 C28 -18.1124 -24.8510 2.0668 C.2 1 <0> -0.2019 34 C29 -19.2257 -24.2269 2.3621 C.2 1 <0> -0.1263 35 C30 -19.4210 -23.6449 3.7383 C.3 1 <0> -0.0954 36 C31 -19.7624 -22.1582 3.6196 C.3 1 <0> -0.1143 37 C32 -19.9607 -21.5673 5.0168 C.3 1 <0> -0.1212 38 C33 -20.3020 -20.0806 4.8981 C.3 1 <0> -0.1197 39 C34 -20.5003 -19.4896 6.2954 C.3 1 <0> -0.1208 40 C35 -20.8417 -18.0029 6.1766 C.3 1 <0> -0.1203 41 C36 -21.0400 -17.4120 7.5739 C.3 1 <0> -0.1207 42 C37 -21.3813 -15.9253 7.4551 C.3 1 <0> -0.1205 43 C38 -21.5796 -15.3344 8.8524 C.3 1 <0> -0.1207 44 C39 -21.9210 -13.8477 8.7337 C.3 1 <0> -0.1211 45 C40 -22.1193 -13.2567 10.1309 C.3 1 <0> -0.1213 46 C41 -22.4606 -11.7700 10.0122 C.3 1 <0> -0.1261 47 C42 -22.6590 -11.1791 11.4094 C.3 1 <0> -0.1543 48 O3 -17.7135 -26.8437 0.7944 O.3 1 <0> -0.5460 49 H3 -2.3828 3.8075 -1.7666 H 1 <0> 0.0534 50 H4 -3.9163 3.5468 -2.6319 H 1 <0> 0.0533 51 H5 -3.9038 3.6524 -0.8552 H 1 <0> 0.0533 52 H6 -2.5924 1.4533 -2.5168 H 1 <0> 0.0603 53 H7 -2.5800 1.5589 -0.7400 H 1 <0> 0.0602 54 H8 -5.0567 1.4402 -0.7156 H 1 <0> 0.0605 55 H9 -5.0691 1.3346 -2.4924 H 1 <0> 0.0605 56 H10 -3.7452 -0.7589 -2.3773 H 1 <0> 0.0605 57 H11 -3.7328 -0.6533 -0.6005 H 1 <0> 0.0605 58 H12 -6.2095 -0.7720 -0.5761 H 1 <0> 0.0604 59 H13 -6.2219 -0.8776 -2.3529 H 1 <0> 0.0604 60 H14 -4.8980 -2.9711 -2.2378 H 1 <0> 0.0604 61 H15 -4.8856 -2.8655 -0.4610 H 1 <0> 0.0604 62 H16 -7.3623 -2.9843 -0.4366 H 1 <0> 0.0603 63 H17 -7.3747 -3.0899 -2.2133 H 1 <0> 0.0603 64 H18 -6.0508 -5.1834 -2.0982 H 1 <0> 0.0603 65 H19 -6.0384 -5.0778 -0.3214 H 1 <0> 0.0603 66 H20 -8.5151 -5.1965 -0.2970 H 1 <0> 0.0603 67 H21 -8.5275 -5.3021 -2.0738 H 1 <0> 0.0603 68 H22 -7.2036 -7.3956 -1.9587 H 1 <0> 0.0603 69 H23 -7.1912 -7.2900 -0.1819 H 1 <0> 0.0603 70 H24 -9.6679 -7.4087 -0.1575 H 1 <0> 0.0603 71 H25 -9.6803 -7.5143 -1.9343 H 1 <0> 0.0602 72 H26 -8.3564 -9.6078 -1.8191 H 1 <0> 0.0603 73 H27 -8.3440 -9.5022 -0.0424 H 1 <0> 0.0603 74 H28 -10.8207 -9.6210 -0.0179 H 1 <0> 0.0602 75 H29 -10.8331 -9.7266 -1.7947 H 1 <0> 0.0602 76 H30 -9.5092 -11.8201 -1.6796 H 1 <0> 0.0603 77 H31 -9.4968 -11.7145 0.0972 H 1 <0> 0.0603 78 H32 -11.9735 -11.8332 0.1216 H 1 <0> 0.0602 79 H33 -11.9859 -11.9388 -1.6552 H 1 <0> 0.0602 80 H34 -10.6620 -14.0323 -1.5401 H 1 <0> 0.0603 81 H35 -10.6496 -13.9267 0.2367 H 1 <0> 0.0603 82 H36 -13.1263 -14.0454 0.2611 H 1 <0> 0.0601 83 H37 -13.1387 -14.1510 -1.5157 H 1 <0> 0.0602 84 H38 -11.8149 -16.2445 -1.4005 H 1 <0> 0.0606 85 H39 -11.8024 -16.1389 0.3763 H 1 <0> 0.0605 86 H40 -14.2791 -16.2577 0.4007 H 1 <0> 0.0603 87 H41 -14.2915 -16.3633 -1.3761 H 1 <0> 0.0604 88 H42 -12.9677 -18.4568 -1.2610 H 1 <0> 0.0618 89 H43 -12.9552 -18.3512 0.5158 H 1 <0> 0.0618 90 H44 -15.4319 -18.4699 0.5402 H 1 <0> 0.0618 91 H45 -15.4443 -18.5755 -1.2366 H 1 <0> 0.0619 92 H46 -14.1205 -20.6690 -1.1215 H 1 <0> 0.0689 93 H47 -14.1080 -20.5634 0.6553 H 1 <0> 0.0690 94 H48 -16.5847 -20.6821 0.6797 H 1 <0> 0.0929 95 H49 -16.5971 -20.7877 -1.0970 H 1 <0> 0.0934 96 H50 -17.7916 -22.9730 -0.0672 H 1 <0> 0.4029 97 H51 -15.6889 -24.8471 -1.8710 H 1 <0> 0.0508 98 H52 -16.2869 -26.4257 -1.3064 H 1 <0> 0.0605 99 H53 -17.6686 -25.5148 -3.0288 H 1 <0> 0.3815 100 H54 -17.3345 -24.9484 2.8097 H 1 <0> 0.1119 101 H55 -20.0035 -24.1296 1.6192 H 1 <0> 0.1114 102 H56 -20.2361 -24.1658 4.2408 H 1 <0> 0.0746 103 H57 -18.5041 -23.7622 4.3159 H 1 <0> 0.0662 104 H58 -18.9473 -21.6373 3.1171 H 1 <0> 0.0615 105 H59 -20.6793 -22.0409 3.0420 H 1 <0> 0.0636 106 H60 -20.7758 -22.0882 5.5193 H 1 <0> 0.0618 107 H61 -19.0438 -21.6845 5.5944 H 1 <0> 0.0608 108 H62 -19.4869 -19.5597 4.3957 H 1 <0> 0.0604 109 H63 -21.2189 -19.9633 4.3205 H 1 <0> 0.0610 110 H64 -21.3154 -20.0105 6.7978 H 1 <0> 0.0606 111 H65 -19.5834 -19.6069 6.8730 H 1 <0> 0.0603 112 H66 -20.0266 -17.4820 5.6742 H 1 <0> 0.0603 113 H67 -21.7586 -17.8856 5.5990 H 1 <0> 0.0604 114 H68 -21.8551 -17.9329 8.0763 H 1 <0> 0.0604 115 H69 -20.1231 -17.5293 8.1515 H 1 <0> 0.0603 116 H70 -20.5663 -15.4044 6.9527 H 1 <0> 0.0603 117 H71 -22.2982 -15.8080 6.8775 H 1 <0> 0.0604 118 H72 -22.3947 -15.8553 9.3548 H 1 <0> 0.0604 119 H73 -20.6627 -15.4516 9.4300 H 1 <0> 0.0604 120 H74 -21.1059 -13.3268 8.2312 H 1 <0> 0.0605 121 H75 -22.8379 -13.7304 8.1561 H 1 <0> 0.0605 122 H76 -22.9344 -13.7776 10.6334 H 1 <0> 0.0605 123 H77 -21.2024 -13.3740 10.7085 H 1 <0> 0.0605 124 H78 -21.6456 -11.2491 9.5097 H 1 <0> 0.0602 125 H79 -23.3775 -11.6527 9.4346 H 1 <0> 0.0602 126 H80 -23.4740 -11.7000 11.9119 H 1 <0> 0.0533 127 H81 -21.7420 -11.2964 11.9870 H 1 <0> 0.0533 128 H82 -22.9021 -10.1199 11.3248 H 1 <0> 0.0535 129 H83 -16.9861 -27.0940 1.3804 H 1 <0> 0.3761 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 52 1 7 2 53 1 8 3 4 1 9 3 54 1 10 3 55 1 11 4 5 1 12 4 56 1 13 4 57 1 14 5 6 1 15 5 58 1 16 5 59 1 17 6 7 1 18 6 60 1 19 6 61 1 20 7 8 1 21 7 62 1 22 7 63 1 23 8 9 1 24 8 64 1 25 8 65 1 26 9 10 1 27 9 66 1 28 9 67 1 29 10 11 1 30 10 68 1 31 10 69 1 32 11 12 1 33 11 70 1 34 11 71 1 35 12 13 1 36 12 72 1 37 12 73 1 38 13 14 1 39 13 74 1 40 13 75 1 41 14 15 1 42 14 76 1 43 14 77 1 44 15 16 1 45 15 78 1 46 15 79 1 47 16 17 1 48 16 80 1 49 16 81 1 50 17 18 1 51 17 82 1 52 17 83 1 53 18 19 1 54 18 84 1 55 18 85 1 56 19 20 1 57 19 86 1 58 19 87 1 59 20 21 1 60 20 88 1 61 20 89 1 62 21 22 1 63 21 90 1 64 21 91 1 65 22 23 1 66 22 92 1 67 22 93 1 68 23 24 1 69 23 94 1 70 23 95 1 71 24 25 2 72 24 26 am 73 26 27 1 74 26 96 1 75 27 28 1 76 27 29 1 77 27 31 1 78 29 30 1 79 29 97 1 80 29 98 1 81 30 99 1 82 31 32 1 83 31 33 1 84 31 48 1 85 33 34 2 86 33 100 1 87 34 35 1 88 34 101 1 89 35 36 1 90 35 102 1 91 35 103 1 92 36 37 1 93 36 104 1 94 36 105 1 95 37 38 1 96 37 106 1 97 37 107 1 98 38 39 1 99 38 108 1 100 38 109 1 101 39 40 1 102 39 110 1 103 39 111 1 104 40 41 1 105 40 112 1 106 40 113 1 107 41 42 1 108 41 114 1 109 41 115 1 110 42 43 1 111 42 116 1 112 42 117 1 113 43 44 1 114 43 118 1 115 43 119 1 116 44 45 1 117 44 120 1 118 44 121 1 119 45 46 1 120 45 122 1 121 45 123 1 122 46 47 1 123 46 124 1 124 46 125 1 125 47 126 1 126 47 127 1 127 47 128 1 128 48 129 1 @MOLECULE ZINC00896153 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3571 0.0095 C.ar 1 <0> -0.1159 2 C2 1.1699 2.0885 0.0021 C.ar 1 <0> -0.1004 3 C3 2.3792 1.4650 -0.0128 C.ar 1 <0> -0.0939 4 C4 2.4398 0.0603 -0.0209 C.ar 1 <0> 0.1239 5 C5 1.2323 -0.6813 -0.0134 C.ar 1 <0> -0.1054 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0973 7 C7 1.2949 -2.0872 -0.0215 C.ar 1 <0> -0.0573 8 C8 2.5269 -2.6774 -0.0364 C.ar 1 <0> -0.1762 9 C9 3.6752 -1.8891 -0.0432 C.ar 1 <0> 0.1313 10 N1 3.6131 -0.5795 -0.0351 N.ar 1 <0> -0.4755 11 H1 -0.9628 1.8771 0.0259 H 1 <0> 0.1290 12 H2 1.1286 3.1677 0.0079 H 1 <0> 0.1314 13 H3 3.2890 2.0469 -0.0187 H 1 <0> 0.1362 14 H4 -0.9239 -0.5599 0.0079 H 1 <0> 0.1308 15 H5 0.3941 -2.6830 -0.0157 H 1 <0> 0.1394 16 H6 2.6103 -3.7541 -0.0426 H 1 <0> 0.1391 17 H7 4.6425 -2.3695 -0.0546 H 1 <0> 0.1606 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 14 1 13 7 8 ar 14 7 15 1 15 8 9 ar 16 8 16 1 17 9 10 ar 18 9 17 1 @MOLECULE ZINC00896311 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1579 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0997 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.6900 4 P1 0.8773 -2.0258 -1.5102 P.3 1 <0> 2.3815 5 S1 1.4488 -2.9211 0.0210 S.2 1 <0> -1.2597 6 O2 -0.5170 -2.6557 -2.0113 O.3 1 <0> -0.7171 7 C3 -0.7515 -4.0631 -2.0901 C.3 1 <0> 0.0863 8 C4 -2.1711 -4.3157 -2.6019 C.3 1 <0> -0.1574 9 O3 1.9844 -2.1832 -2.6686 O.3 1 <0> -0.6004 10 C5 2.4668 -3.4464 -2.8042 C.ar 1 <0> 0.1067 11 C6 3.5762 -3.8486 -2.0747 C.ar 1 <0> -0.0719 12 C7 4.0643 -5.1334 -2.2139 C.ar 1 <0> -0.0295 13 C8 3.4481 -6.0183 -3.0795 C.ar 1 <0> -0.0331 14 C9 2.3426 -5.6197 -3.8080 C.ar 1 <0> -0.0393 15 C10 1.8472 -4.3378 -3.6680 C.ar 1 <0> -0.1455 16 N1 3.9732 -7.3942 -3.2268 N.pl3 1 <0> 0.0295 17 O4 4.9400 -7.7436 -2.5905 O.2 1 <0> -0.1419 18 O5 3.4352 -8.1687 -3.9833 O.3 1 <0> -0.1468 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0743 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0706 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0912 22 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0965 23 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0748 24 H6 -0.0329 -4.5134 -2.7749 H 1 <0> 0.0715 25 H7 -0.6378 -4.5063 -1.1008 H 1 <0> 0.0966 26 H8 -2.8897 -3.8654 -1.9172 H 1 <0> 0.0751 27 H9 -2.2849 -3.8725 -3.5912 H 1 <0> 0.0711 28 H10 -2.3500 -5.3892 -2.6620 H 1 <0> 0.0902 29 H11 4.0580 -3.1577 -1.3987 H 1 <0> 0.1688 30 H12 4.9281 -5.4469 -1.6465 H 1 <0> 0.1721 31 H13 1.8633 -6.3126 -4.4837 H 1 <0> 0.1714 32 H14 0.9810 -4.0283 -4.2340 H 1 <0> 0.1625 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 4 5 2 10 4 6 1 11 4 9 1 12 6 7 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 26 1 17 8 27 1 18 8 28 1 19 9 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 29 1 24 12 13 ar 25 12 30 1 26 13 14 ar 27 13 16 1 28 14 15 ar 29 14 31 1 30 15 32 1 31 16 17 2 32 16 18 1 @MOLECULE ZINC04217232 53 56 0 0 0 SMALL USER_CHARGES (8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.4196 1.9040 -2.3710 C.3 1 <0> -0.1574 2 C2 0.0733 1.1858 -2.4837 C.3 1 <0> -0.0020 3 C3 0.3894 -0.2883 -2.5107 C.3 1 <0> -0.1150 4 C4 -0.6240 -1.0894 -3.3267 C.3 1 <0> -0.1562 5 C5 -0.6910 -0.4709 -4.7105 C.2 1 <0> 0.4067 6 O1 -0.5461 -1.1310 -5.7180 O.2 1 <0> -0.4332 7 C6 -0.9423 0.9810 -4.7564 C.2 1 <0> 0.0339 8 C7 -0.5961 1.7284 -3.7073 C.2 1 <0> -0.1687 9 C8 -0.8953 3.2177 -3.7379 C.3 1 <0> -0.0824 10 C9 -1.6791 3.5598 -2.4654 C.3 1 <0> -0.1107 11 C10 -0.8941 3.1103 -1.2331 C.3 1 <0> -0.0848 12 H1 0.0823 3.6168 -1.2465 H 1 <0> 0.0872 13 C11 -0.7297 1.5809 -1.2445 C.3 1 <0> -0.0596 14 H2 -1.7245 1.1118 -1.2626 H 1 <0> 0.0698 15 C12 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1273 16 C13 -0.7108 1.5709 1.2886 C.3 1 <0> -0.1045 17 C14 -0.7516 3.0859 1.2324 C.3 1 <0> -0.0342 18 C15 -1.6528 3.4747 0.0295 C.3 1 <0> -0.0881 19 H3 -2.6230 2.9698 -0.0875 H 1 <0> 0.0765 20 C16 -1.8829 4.9720 0.2616 C.3 1 <0> -0.1177 21 C17 -2.0922 5.0482 1.8064 C.3 1 <0> -0.1468 22 C18 -1.4152 3.7925 2.4101 C.3 1 <0> 0.1501 23 C19 -2.4621 2.8810 3.0535 C.3 1 <0> -0.1754 24 O2 -0.4330 4.1752 3.3750 O.3 1 <0> -0.5812 25 C20 0.6603 3.6363 1.0218 C.3 1 <0> -0.1346 26 O3 -1.5180 1.5488 -5.8500 O.3 1 <0> -0.4989 27 H4 1.9561 1.5400 -1.4823 H 1 <0> 0.0655 28 H5 1.2508 2.9871 -2.2794 H 1 <0> 0.0653 29 H6 2.0198 1.7012 -3.2703 H 1 <0> 0.0539 30 H7 1.3822 -0.4422 -2.9586 H 1 <0> 0.0734 31 H8 0.3852 -0.6831 -1.4840 H 1 <0> 0.0925 32 H9 -0.2966 -2.1376 -3.3908 H 1 <0> 0.1007 33 H10 -1.6082 -1.0420 -2.8376 H 1 <0> 0.1042 34 H11 0.0491 3.7808 -3.7693 H 1 <0> 0.0815 35 H12 -1.4927 3.4534 -4.6310 H 1 <0> 0.0647 36 H13 -1.8409 4.6467 -2.4155 H 1 <0> 0.0687 37 H14 -2.6510 3.0449 -2.4838 H 1 <0> 0.0637 38 H15 -0.0020 -0.0141 0.0137 H 1 <0> 0.0669 39 H16 1.0208 1.4625 0.0120 H 1 <0> 0.0744 40 H17 -1.7296 1.1581 1.3297 H 1 <0> 0.0641 41 H18 -0.1422 1.2319 2.1671 H 1 <0> 0.0658 42 H19 -1.0010 5.5354 -0.0774 H 1 <0> 0.0679 43 H20 -2.7671 5.2993 -0.3050 H 1 <0> 0.0644 44 H21 -1.6286 5.9672 2.1943 H 1 <0> 0.0703 45 H22 -3.1691 5.0580 2.0305 H 1 <0> 0.0664 46 H23 -2.9319 3.4029 3.9002 H 1 <0> 0.0551 47 H24 -1.9766 1.9618 3.4131 H 1 <0> 0.0647 48 H25 -3.2304 2.6231 2.3098 H 1 <0> 0.0642 49 H26 -0.7385 4.6987 4.2929 H 1 <0> 0.3996 50 H27 0.6234 4.7350 0.9820 H 1 <0> 0.0537 51 H28 1.0677 3.2486 0.0764 H 1 <0> 0.0616 52 H29 1.3049 3.3210 1.8555 H 1 <0> 0.0598 53 H30 -1.7013 2.6331 -5.8745 H 1 <0> 0.4213 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 26 1 18 8 9 1 19 9 10 1 20 9 34 1 21 9 35 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 22 1 37 17 18 1 38 17 25 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 24 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE ZINC04712490 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7674 1.3593 0.0868 C.3 1 <0> -0.0809 2 C2 -0.2209 -0.0437 0.0249 C.2 1 <0> -0.0503 3 C3 0.1226 -0.6750 1.1469 C.2 1 <0> -0.2524 4 C4 0.1251 0.0474 2.4237 C.2 1 <0> 0.5184 5 O1 -0.0750 1.2545 2.4442 O.co2 1 <0> -0.6990 6 O2 0.3273 -0.5571 3.4684 O.co2 1 <0> -0.7223 7 C5 -0.0629 -0.7328 -1.3060 C.3 1 <0> -0.1553 8 C6 -1.3677 -1.3784 -1.6955 C.2 1 <0> 0.4971 9 O3 -2.3362 -1.2874 -0.9604 O.co2 1 <0> -0.6847 10 O4 -1.4549 -1.9917 -2.7456 O.co2 1 <0> -0.7230 11 H1 0.0585 2.0692 0.1341 H 1 <0> 0.0483 12 H2 -1.3650 1.5561 -0.8032 H 1 <0> 0.0250 13 H3 -1.3908 1.4676 0.9743 H 1 <0> 0.0814 14 H4 0.3992 -1.7186 1.1164 H 1 <0> 0.0828 15 H5 0.2205 -0.0011 -2.0626 H 1 <0> 0.0578 16 H6 0.7118 -1.4959 -1.2304 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 7 1 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 7 8 1 12 7 15 1 13 7 16 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC01763539 38 38 0 0 0 SMALL USER_CHARGES 3,6-diisobutylpiperazine-2,5-dione @ATOM 1 C1 -2.8178 2.2414 0.3947 C.3 1 <0> -0.1551 2 C2 -2.2061 1.6060 -0.8555 C.3 1 <0> -0.0949 3 C3 -2.9715 2.0771 -2.0937 C.3 1 <0> -0.1478 4 C4 -0.7388 2.0231 -0.9737 C.3 1 <0> -0.1251 5 C5 0.0518 1.4456 0.2021 C.3 1 <0> 0.1245 6 H1 -0.4280 1.7437 1.1342 H 1 <0> 0.1267 7 C6 1.4471 1.9928 0.1713 C.2 1 <0> 0.5190 8 O1 1.6417 3.1129 0.5937 O.2 1 <0> -0.5276 9 N1 2.4856 1.2971 -0.3024 N.am 1 <0> -0.7108 10 C7 2.3558 -0.0532 -0.8330 C.3 1 <0> 0.1249 11 H2 3.2080 -0.6488 -0.5055 H 1 <0> 0.1264 12 C8 1.0911 -0.7047 -0.3604 C.2 1 <0> 0.5190 13 O2 1.0080 -1.9138 -0.4056 O.2 1 <0> -0.5276 14 N2 0.0515 -0.0080 0.1090 N.am 1 <0> -0.7108 15 C9 2.3470 0.0079 -2.3617 C.3 1 <0> -0.1250 16 C10 3.6882 0.5517 -2.8581 C.3 1 <0> -0.0950 17 C11 4.7994 -0.4433 -2.5177 C.3 1 <0> -0.1549 18 C12 3.6283 0.7505 -4.3740 C.3 1 <0> -0.1478 19 H3 -3.8632 1.9443 0.4789 H 1 <0> 0.0598 20 H4 -2.2725 1.9057 1.2768 H 1 <0> 0.0551 21 H5 -2.7536 3.3269 0.3191 H 1 <0> 0.0606 22 H6 -2.2703 0.5205 -0.7799 H 1 <0> 0.0722 23 H7 -2.5357 1.6245 -2.9843 H 1 <0> 0.0550 24 H8 -4.0169 1.7800 -2.0095 H 1 <0> 0.0590 25 H9 -2.9073 3.1626 -2.1693 H 1 <0> 0.0576 26 H10 -0.6680 3.1107 -0.9599 H 1 <0> 0.0885 27 H11 -0.3275 1.6440 -1.9092 H 1 <0> 0.0731 28 H12 3.3636 1.7094 -0.2926 H 1 <0> 0.4103 29 H13 -0.7375 -0.4914 0.4000 H 1 <0> 0.4103 30 H14 2.1891 -0.9925 -2.7644 H 1 <0> 0.0887 31 H15 1.5431 0.6646 -2.6944 H 1 <0> 0.0729 32 H16 3.8946 1.5064 -2.3744 H 1 <0> 0.0723 33 H17 4.5930 -1.3980 -3.0014 H 1 <0> 0.0605 34 H18 5.7549 -0.0559 -2.8714 H 1 <0> 0.0597 35 H19 4.8421 -0.5849 -1.4378 H 1 <0> 0.0550 36 H20 2.8406 1.4639 -4.6161 H 1 <0> 0.0549 37 H21 4.5858 1.1322 -4.7285 H 1 <0> 0.0590 38 H22 3.4159 -0.2031 -4.8573 H 1 <0> 0.0576 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 22 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 14 1 16 5 7 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 28 1 21 10 11 1 22 10 12 1 23 10 15 1 24 12 13 2 25 12 14 am 26 14 29 1 27 15 16 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE ZINC00085348 31 33 0 0 0 SMALL USER_CHARGES (2R,4S)-2-phenylchroman-4-ol @ATOM 1 C1 -2.8027 4.6643 -4.6055 C.ar 1 <0> -0.1135 2 C2 -3.2458 4.8278 -3.3063 C.ar 1 <0> -0.1196 3 C3 -2.5050 4.3218 -2.2546 C.ar 1 <0> -0.1035 4 C4 -1.3211 3.6524 -2.5021 C.ar 1 <0> -0.0891 5 C5 -0.8754 3.4935 -3.8009 C.ar 1 <0> -0.0938 6 C6 -1.6189 3.9949 -4.8530 C.ar 1 <0> -0.1216 7 C7 -0.5133 3.1011 -1.3555 C.3 1 <0> 0.1391 8 H1 -0.8025 3.5990 -0.4299 H 1 <0> 0.0895 9 C8 -0.7579 1.5919 -1.2296 C.3 1 <0> -0.1414 10 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1504 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0750 12 C10 1.4021 1.6068 -0.0027 C.ar 1 <0> -0.2055 13 C11 2.3463 0.9882 0.7999 C.ar 1 <0> -0.0775 14 C12 3.6508 1.4413 0.8175 C.ar 1 <0> -0.1546 15 C13 4.0192 2.5177 0.0313 C.ar 1 <0> -0.0773 16 C14 3.0833 3.1370 -0.7712 C.ar 1 <0> -0.1518 17 C15 1.7684 2.6824 -0.7924 C.ar 1 <0> 0.1518 18 O1 0.8776 3.3128 -1.6014 O.3 1 <0> -0.3082 19 O2 -0.6799 1.5458 1.1850 O.3 1 <0> -0.5583 20 H3 -3.3813 5.0600 -5.4271 H 1 <0> 0.1242 21 H4 -4.1706 5.3511 -3.1129 H 1 <0> 0.1262 22 H5 -2.8510 4.4498 -1.2396 H 1 <0> 0.1252 23 H6 0.0517 2.9743 -3.9940 H 1 <0> 0.1252 24 H7 -1.2725 3.8676 -5.8680 H 1 <0> 0.1248 25 H8 -0.3828 1.0835 -2.1178 H 1 <0> 0.0920 26 H9 -1.8253 1.4006 -1.1194 H 1 <0> 0.0964 27 H10 2.0610 0.1476 1.4151 H 1 <0> 0.1244 28 H11 4.3829 0.9554 1.4454 H 1 <0> 0.1264 29 H12 5.0388 2.8734 0.0457 H 1 <0> 0.1311 30 H13 3.3720 3.9780 -1.3843 H 1 <0> 0.1324 31 H14 -0.2633 1.2613 2.0099 H 1 <0> 0.3817 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 12 1 21 10 19 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 @MOLECULE ZINC00033882 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1006 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1264 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0999 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0875 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1216 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1052 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.1010 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> -0.0078 9 N1 -3.0088 -1.7764 -1.4215 N.4 1 <0> -0.6379 10 O1 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4857 11 O2 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4857 12 H1 -0.9598 1.9038 0.0259 H 1 <0> 0.1332 13 H2 1.1522 3.1684 0.0077 H 1 <0> 0.1416 14 H3 1.2190 -1.7621 -0.0189 H 1 <0> 0.1358 15 H4 -1.1467 -1.7271 0.5175 H 1 <0> 0.0975 16 H5 -2.0555 -0.1967 0.5344 H 1 <0> 0.0990 17 H6 -1.8927 -0.0728 -1.9368 H 1 <0> 0.1365 18 H7 -0.9839 -1.6032 -1.9536 H 1 <0> 0.1360 19 H8 -2.8729 -2.6590 -0.9518 H 1 <0> 0.4357 20 H9 -3.7141 -1.2424 -0.9362 H 1 <0> 0.4357 21 H10 3.9367 -0.8389 0.8430 H 1 <0> 0.3958 22 H11 3.8938 2.3101 0.8602 H 1 <0> 0.3975 23 H12 -3.3071 -1.9430 -2.3709 H 1 <0> 0.4400 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 23 1 22 10 21 1 23 11 22 1 @MOLECULE ZINC01763536 38 38 0 0 0 SMALL USER_CHARGES 3,6-diisobutylpiperazine-2,5-dione @ATOM 1 C1 -2.1456 5.5749 -2.7822 C.3 1 <0> -0.1479 2 C2 -1.9445 5.0665 -1.3532 C.3 1 <0> -0.0949 3 C3 -3.2154 5.3171 -0.5391 C.3 1 <0> -0.1551 4 C4 -1.6455 3.5663 -1.3830 C.3 1 <0> -0.1254 5 C5 -1.3217 3.0826 0.0320 C.3 1 <0> 0.1246 6 H1 -2.1344 3.3664 0.7007 H 1 <0> 0.1270 7 C6 -1.1934 1.5891 0.0165 C.2 1 <0> 0.5189 8 O1 -2.2041 0.9187 0.0163 O.2 1 <0> -0.5277 9 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7108 10 C7 1.2584 1.6799 -0.0009 C.3 1 <0> 0.1245 11 H2 1.9621 1.1646 0.6528 H 1 <0> 0.1269 12 C8 1.0919 3.0922 0.4732 C.2 1 <0> 0.5190 13 O2 2.0698 3.6931 0.8649 O.2 1 <0> -0.5276 14 N2 -0.0900 3.7163 0.4825 N.am 1 <0> -0.7108 15 C9 1.8163 1.6935 -1.4255 C.3 1 <0> -0.1253 16 C10 2.1485 0.2636 -1.8569 C.3 1 <0> -0.0949 17 C11 2.5882 0.2621 -3.3223 C.3 1 <0> -0.1478 18 C12 3.2803 -0.2824 -0.9842 C.3 1 <0> -0.1551 19 H3 -2.9813 5.0469 -3.2414 H 1 <0> 0.0576 20 H4 -2.3587 6.6437 -2.7610 H 1 <0> 0.0589 21 H5 -1.2402 5.3963 -3.3622 H 1 <0> 0.0550 22 H6 -1.1088 5.5945 -0.8940 H 1 <0> 0.0722 23 H7 -3.0721 4.9550 0.4789 H 1 <0> 0.0551 24 H8 -3.4285 6.3859 -0.5179 H 1 <0> 0.0598 25 H9 -4.0511 4.7891 -0.9983 H 1 <0> 0.0606 26 H10 -0.7925 3.3787 -2.0351 H 1 <0> 0.0730 27 H11 -2.5161 3.0297 -1.7601 H 1 <0> 0.0886 28 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.4103 29 H13 -0.1292 4.6311 0.8029 H 1 <0> 0.4103 30 H14 1.0729 2.1139 -2.1028 H 1 <0> 0.0731 31 H15 2.7205 2.3015 -1.4559 H 1 <0> 0.0886 32 H16 1.2654 -0.3650 -1.7419 H 1 <0> 0.0722 33 H17 3.4713 0.8907 -3.4373 H 1 <0> 0.0576 34 H18 2.8249 -0.7565 -3.6296 H 1 <0> 0.0590 35 H19 1.7819 0.6511 -3.9440 H 1 <0> 0.0550 36 H20 4.1634 0.3462 -1.0991 H 1 <0> 0.0606 37 H21 2.9670 -0.2813 0.0598 H 1 <0> 0.0551 38 H22 3.5169 -1.3011 -1.2914 H 1 <0> 0.0598 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 22 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 14 1 16 5 7 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 28 1 21 10 11 1 22 10 12 1 23 10 15 1 24 12 13 2 25 12 14 am 26 14 29 1 27 15 16 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE ZINC13339035 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5164 -4.3757 3.3569 C.3 1 <0> -0.1537 2 C2 1.7067 -3.9900 2.1173 C.3 1 <0> -0.1253 3 C3 0.2470 -4.4050 2.3122 C.3 1 <0> -0.1212 4 C4 -0.5627 -4.0194 1.0726 C.3 1 <0> -0.1167 5 C5 -2.0224 -4.4344 1.2675 C.3 1 <0> -0.1507 6 C6 -2.8321 -4.0487 0.0279 C.3 1 <0> 0.1289 7 H1 -2.3707 -4.4853 -0.8578 H 1 <0> 0.1041 8 C7 -4.2408 -4.5658 0.1671 C.2 1 <0> -0.1976 9 C8 -4.7614 -5.3104 -0.7766 C.2 1 <0> -0.1095 10 C9 -3.9117 -5.7589 -1.9375 C.3 1 <0> -0.1318 11 H2 -2.9245 -5.3010 -1.8754 H 1 <0> 0.1175 12 C10 -4.5882 -5.3729 -3.2650 C.3 1 <0> -0.0635 13 H3 -3.9322 -4.7247 -3.8460 H 1 <0> 0.0916 14 C11 -4.8319 -6.6971 -4.0206 C.3 1 <0> 0.1124 15 H4 -4.6521 -6.5678 -5.0879 H 1 <0> 0.0739 16 C12 -3.7918 -7.6670 -3.4068 C.3 1 <0> -0.2184 17 C13 -3.7834 -7.2721 -1.9333 C.2 1 <0> 0.3850 18 O1 -3.6945 -8.0014 -0.9749 O.2 1 <0> -0.4321 19 O2 -6.1608 -7.1695 -3.7903 O.3 1 <0> -0.5422 20 C14 -5.9184 -4.6676 -2.9928 C.3 1 <0> -0.0830 21 C15 -6.5082 -4.1881 -4.2940 C.2 1 <0> -0.1801 22 C16 -7.7393 -4.5044 -4.6111 C.2 1 <0> -0.1238 23 C17 -8.6214 -5.1992 -3.6061 C.3 1 <0> -0.0933 24 C18 -9.9327 -4.4251 -3.4572 C.3 1 <0> -0.0886 25 C19 -10.8284 -5.1305 -2.4368 C.3 1 <0> -0.1820 26 C20 -12.1199 -4.3681 -2.2901 C.2 1 <0> 0.4875 27 O3 -12.3067 -3.3544 -2.9413 O.co2 1 <0> -0.7001 28 O4 -12.9780 -4.7649 -1.5203 O.co2 1 <0> -0.7104 29 O5 -2.8576 -2.6257 -0.1006 O.3 1 <0> -0.5545 30 H5 3.5563 -4.0800 3.2181 H 1 <0> 0.0524 31 H6 2.1077 -3.8677 4.2304 H 1 <0> 0.0531 32 H7 2.4620 -5.4542 3.5053 H 1 <0> 0.0529 33 H8 1.7610 -2.9115 1.9689 H 1 <0> 0.0609 34 H9 2.1153 -4.4981 1.2439 H 1 <0> 0.0599 35 H10 0.1926 -5.4835 2.4606 H 1 <0> 0.0601 36 H11 -0.1617 -3.8970 3.1857 H 1 <0> 0.0606 37 H12 -0.5084 -2.9409 0.9242 H 1 <0> 0.0684 38 H13 -0.1541 -4.5274 0.1991 H 1 <0> 0.0592 39 H14 -2.0768 -5.5129 1.4159 H 1 <0> 0.0732 40 H15 -2.4311 -3.9264 2.1410 H 1 <0> 0.0672 41 H16 -4.8210 -4.3226 1.0450 H 1 <0> 0.1174 42 H17 -5.7997 -5.6029 -0.7226 H 1 <0> 0.1226 43 H18 -4.1117 -8.7020 -3.5270 H 1 <0> 0.0935 44 H19 -2.8094 -7.5116 -3.8527 H 1 <0> 0.1124 45 H20 -6.3671 -7.9992 -4.2421 H 1 <0> 0.3764 46 H21 -6.6080 -5.3642 -2.5161 H 1 <0> 0.0951 47 H22 -5.7497 -3.8155 -2.3344 H 1 <0> 0.0681 48 H23 -5.9160 -3.5837 -4.9651 H 1 <0> 0.0981 49 H24 -8.1220 -4.2672 -5.5928 H 1 <0> 0.1005 50 H25 -8.8343 -6.2120 -3.9483 H 1 <0> 0.0637 51 H26 -8.1125 -5.2405 -2.6431 H 1 <0> 0.0678 52 H27 -9.7199 -3.4123 -3.1150 H 1 <0> 0.0564 53 H28 -10.4417 -4.3838 -4.4202 H 1 <0> 0.0561 54 H29 -11.0412 -6.1433 -2.7791 H 1 <0> 0.0540 55 H30 -10.3194 -5.1718 -1.4738 H 1 <0> 0.0533 56 H31 -3.1858 -2.1658 0.6841 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 20 1 30 14 15 1 31 14 16 1 32 14 19 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 2 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 2 42 21 48 1 43 22 23 1 44 22 49 1 45 23 24 1 46 23 50 1 47 23 51 1 48 24 25 1 49 24 52 1 50 24 53 1 51 25 26 1 52 25 54 1 53 25 55 1 54 26 27 2 55 26 28 1 56 29 56 1 @MOLECULE ZINC03871394 33 36 0 0 0 SMALL USER_CHARGES [8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-6-yl]methanol @ATOM 1 C1 -3.5268 1.6132 0.0280 C.ar 1 <0> 0.3459 2 N1 -2.3695 0.9769 0.0186 N.ar 1 <0> -0.5480 3 C2 -1.2188 1.6414 0.0168 C.ar 1 <0> 0.4502 4 C3 -1.2568 3.0463 0.0305 C.ar 1 <0> -0.0994 5 C4 -2.5128 3.6758 0.0349 C.ar 1 <0> 0.3072 6 N2 -3.6108 2.9267 0.0360 N.ar 1 <0> -0.5218 7 N3 -2.2600 5.0242 0.0411 N.pl3 1 <0> -0.4692 8 C5 -0.9066 5.1863 0.0351 C.2 1 <0> 0.2797 9 N4 -0.3198 4.0247 0.0257 N.2 1 <0> -0.4709 10 C6 -3.2611 6.0938 0.0513 C.3 1 <0> 0.3184 11 H1 -4.1071 5.8215 0.6825 H 1 <0> 0.1350 12 C7 -3.7232 6.4076 -1.3564 C.3 1 <0> -0.0083 13 H2 -2.8583 6.5028 -2.0129 H 1 <0> 0.0931 14 C8 -4.3436 7.8290 -1.1001 C.3 1 <0> -0.0065 15 H3 -5.2529 7.7354 -0.5063 H 1 <0> 0.1102 16 C9 -3.2543 8.4455 -0.2559 C.3 1 <0> 0.1057 17 H4 -3.6783 9.1825 0.4262 H 1 <0> 0.1274 18 O1 -2.6687 7.3486 0.4924 O.3 1 <0> -0.3481 19 C10 -2.1993 9.0999 -1.1502 C.3 1 <0> 0.0660 20 O2 -1.2393 9.7774 -0.3369 O.3 1 <0> -0.5664 21 O3 -4.6640 8.2518 -2.4103 O.3 1 <0> -0.6345 22 P1 -5.3983 6.8902 -2.9743 P.3 1 <0> 2.0775 23 O4 -5.0684 6.6675 -4.3998 O.2 1 <0> -1.0186 24 O5 -4.7411 5.7153 -2.0333 O.3 1 <0> -0.6285 25 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7513 26 H5 -4.4384 1.0341 0.0295 H 1 <0> 0.2102 27 H6 -0.3964 6.1383 0.0374 H 1 <0> 0.2267 28 H7 -1.6983 8.3334 -1.7415 H 1 <0> 0.0527 29 H8 -2.6810 9.8157 -1.8163 H 1 <0> 0.0807 30 H9 -0.5388 10.2165 -0.8385 H 1 <0> 0.3819 31 H10 0.0554 0.3907 0.8227 H 1 <0> 0.3635 32 H11 0.8223 1.4622 0.0021 H 1 <0> 0.3807 33 O6 -6.9924 6.9718 -2.7644 O.3 1 <0> -1.0410 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 33 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC04403351 23 23 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0271 2 C2 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0437 3 H1 0.7722 -1.5985 1.2315 H 1 <0> 0.0635 4 C3 2.1334 0.0727 1.2986 C.3 1 <0> 0.0767 5 H2 2.7004 -0.2855 0.4394 H 1 <0> 0.0760 6 C4 2.0458 1.6014 1.2560 C.3 1 <0> 0.0930 7 H3 3.0505 2.0232 1.2292 H 1 <0> 0.0689 8 C5 1.2791 2.0260 0.0007 C.3 1 <0> 0.1007 9 H4 1.8242 1.7010 -0.8855 H 1 <0> 0.0774 10 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3474 11 C6 1.1351 3.5491 -0.0184 C.3 1 <0> 0.0885 12 O2 0.5220 3.9542 -1.2440 O.3 1 <0> -0.5695 13 O3 1.3593 2.0730 2.4172 O.3 1 <0> -0.5308 14 O4 2.7834 -0.3354 2.5040 O.3 1 <0> -0.5536 15 O5 -0.0042 -0.0946 2.4186 O.3 1 <0> -0.5296 16 H5 -1.0204 -0.3814 -0.0107 H 1 <0> 0.1029 17 H6 0.5303 -0.3556 -0.8843 H 1 <0> 0.0593 18 H7 0.5151 3.8660 0.8201 H 1 <0> 0.0679 19 H8 2.1202 4.0082 0.0642 H 1 <0> 0.0610 20 H9 0.3991 4.9099 -1.3252 H 1 <0> 0.3830 21 H10 1.7877 1.8353 3.2509 H 1 <0> 0.3832 22 H11 2.8672 -1.2939 2.6006 H 1 <0> 0.3843 23 H12 -0.9125 -0.4240 2.4560 H 1 <0> 0.3739 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 11 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC32792153 134 133 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7308 2.6836 4.2081 C.3 1 <0> -0.1543 2 C2 -3.3165 1.2909 3.7289 C.3 1 <0> -0.1264 3 C3 -4.5612 0.4158 3.5675 C.3 1 <0> -0.1210 4 C4 -4.1469 -0.9769 3.0883 C.3 1 <0> -0.1216 5 C5 -5.3915 -1.8519 2.9270 C.3 1 <0> -0.1201 6 C6 -4.9772 -3.2446 2.4478 C.3 1 <0> -0.1213 7 C7 -6.2219 -4.1196 2.2864 C.3 1 <0> -0.1196 8 C8 -5.8076 -5.5123 1.8072 C.3 1 <0> -0.1218 9 C9 -7.0522 -6.3873 1.6458 C.3 1 <0> -0.1188 10 C10 -6.6379 -7.7800 1.1666 C.3 1 <0> -0.1226 11 C11 -7.8826 -8.6551 1.0053 C.3 1 <0> -0.1173 12 C12 -7.4683 -10.0478 0.5260 C.3 1 <0> -0.1226 13 C13 -8.7129 -10.9228 0.3647 C.3 1 <0> -0.1156 14 C14 -8.2986 -12.3155 -0.1145 C.3 1 <0> -0.1115 15 C15 -9.5433 -13.1905 -0.2759 C.3 1 <0> -0.1116 16 C16 -9.1352 -14.5623 -0.7479 C.2 1 <0> 0.4528 17 O1 -7.9814 -14.7863 -1.0282 O.2 1 <0> -0.5180 18 O2 -10.0534 -15.5353 -0.8569 O.3 1 <0> -0.3053 19 C17 -9.5798 -16.8386 -1.2021 C.3 1 <0> 0.0787 20 C18 -10.7706 -17.7807 -1.3900 C.3 1 <0> 0.0863 21 C19 -11.7271 -17.1928 -2.4293 C.3 1 <0> 0.1227 22 O3 -12.1109 -15.8749 -2.0318 O.3 1 <0> -0.7343 23 P1 -13.2029 -15.0014 -2.8298 P.3 1 <0> 2.2219 24 O4 -12.7739 -14.8661 -4.3078 O.2 1 <0> -1.0952 25 O5 -14.5777 -15.7023 -2.7547 O.3 1 <0> -1.0896 26 O6 -13.3093 -13.5386 -2.1657 O.3 1 <0> -0.7457 27 C20 -14.0947 -12.4847 -2.7263 C.3 1 <0> 0.1116 28 C21 -13.8776 -11.2026 -1.9202 C.3 1 <0> -0.0163 29 N1 -14.7649 -10.1481 -2.4288 N.4 1 <0> -0.2684 30 C22 -16.1642 -10.5364 -2.2070 C.3 1 <0> -0.0546 31 C23 -14.4875 -8.8911 -1.7211 C.3 1 <0> -0.0414 32 C24 -14.5304 -9.9623 -3.8670 C.3 1 <0> -0.0565 33 O7 -11.4561 -17.9359 -0.1458 O.3 1 <0> -0.3303 34 C25 -12.0793 -19.1060 0.0648 C.2 1 <0> 0.4576 35 O8 -12.0439 -19.9698 -0.7792 O.2 1 <0> -0.5076 36 C26 -12.8230 -19.3423 1.3541 C.3 1 <0> -0.1126 37 C27 -13.4369 -20.7436 1.3392 C.3 1 <0> -0.1109 38 C28 -14.1920 -20.9835 2.6481 C.3 1 <0> -0.1188 39 C29 -14.8060 -22.3848 2.6333 C.3 1 <0> -0.1206 40 C30 -15.5611 -22.6247 3.9422 C.3 1 <0> -0.1199 41 C31 -16.1750 -24.0260 3.9273 C.3 1 <0> -0.1158 42 C32 -16.9301 -24.2659 5.2362 C.3 1 <0> -0.1026 43 C33 -17.5348 -25.6462 5.2216 C.2 1 <0> -0.1579 44 C34 -17.1531 -26.5379 6.1020 C.2 1 <0> -0.1604 45 C35 -15.9669 -26.2609 6.9894 C.3 1 <0> -0.1027 46 C36 -16.4224 -26.2121 8.4492 C.3 1 <0> -0.1149 47 C37 -15.2181 -25.9309 9.3500 C.3 1 <0> -0.1209 48 C38 -15.6736 -25.8821 10.8099 C.3 1 <0> -0.1204 49 C39 -14.4693 -25.6008 11.7107 C.3 1 <0> -0.1211 50 C40 -14.9248 -25.5520 13.1705 C.3 1 <0> -0.1212 51 C41 -13.7206 -25.2708 14.0714 C.3 1 <0> -0.1261 52 C42 -14.1760 -25.2220 15.5312 C.3 1 <0> -0.1542 53 H1 -2.8441 3.3070 4.3231 H 1 <0> 0.0538 54 H2 -4.4003 3.1354 3.4761 H 1 <0> 0.0531 55 H3 -4.2433 2.6005 5.1665 H 1 <0> 0.0533 56 H4 -2.8041 1.3740 2.7705 H 1 <0> 0.0604 57 H5 -2.6471 0.8390 4.4609 H 1 <0> 0.0605 58 H6 -5.0736 0.3328 4.5260 H 1 <0> 0.0604 59 H7 -5.2306 0.8677 2.8356 H 1 <0> 0.0602 60 H8 -3.6344 -0.8938 2.1299 H 1 <0> 0.0607 61 H9 -3.4775 -1.4287 3.8203 H 1 <0> 0.0609 62 H10 -5.9040 -1.9350 3.8854 H 1 <0> 0.0602 63 H11 -6.0609 -1.4000 2.1950 H 1 <0> 0.0598 64 H12 -4.4648 -3.1615 1.4893 H 1 <0> 0.0606 65 H13 -4.3078 -3.6965 3.1797 H 1 <0> 0.0610 66 H14 -6.7343 -4.2027 3.2448 H 1 <0> 0.0600 67 H15 -6.8913 -3.6677 1.5544 H 1 <0> 0.0594 68 H16 -5.2951 -5.4292 0.8488 H 1 <0> 0.0607 69 H17 -5.1381 -5.9642 2.5392 H 1 <0> 0.0612 70 H18 -7.5647 -6.4704 2.6042 H 1 <0> 0.0599 71 H19 -7.7216 -5.9355 0.9139 H 1 <0> 0.0586 72 H20 -6.1254 -7.6970 0.2082 H 1 <0> 0.0612 73 H21 -5.9685 -8.2319 1.8986 H 1 <0> 0.0619 74 H22 -8.3950 -8.7382 1.9637 H 1 <0> 0.0602 75 H23 -8.5520 -8.2032 0.2733 H 1 <0> 0.0577 76 H24 -6.9558 -9.9647 -0.4324 H 1 <0> 0.0632 77 H25 -6.7988 -10.4996 1.2580 H 1 <0> 0.0640 78 H26 -9.2254 -11.0059 1.3231 H 1 <0> 0.0633 79 H27 -9.3823 -10.4709 -0.3673 H 1 <0> 0.0593 80 H28 -7.7861 -12.2324 -1.0730 H 1 <0> 0.0731 81 H29 -7.6292 -12.7674 0.6174 H 1 <0> 0.0715 82 H30 -10.0557 -13.2736 0.6825 H 1 <0> 0.1024 83 H31 -10.2127 -12.7386 -1.0079 H 1 <0> 0.1017 84 H32 -9.0097 -16.7841 -2.1295 H 1 <0> 0.0893 85 H33 -8.9403 -17.2159 -0.4041 H 1 <0> 0.0745 86 H34 -10.4146 -18.7524 -1.7323 H 1 <0> 0.1173 87 H35 -11.2291 -17.1495 -3.3980 H 1 <0> 0.0723 88 H36 -12.6137 -17.8223 -2.5044 H 1 <0> 0.0634 89 H37 -13.7945 -12.3186 -3.7609 H 1 <0> 0.0761 90 H38 -15.1488 -12.7602 -2.6937 H 1 <0> 0.0714 91 H39 -14.1020 -11.3911 -0.8703 H 1 <0> 0.1368 92 H40 -12.8401 -10.8830 -2.0183 H 1 <0> 0.1342 93 H41 -16.3382 -10.6742 -1.1399 H 1 <0> 0.1235 94 H42 -16.8226 -9.7540 -2.5844 H 1 <0> 0.1227 95 H43 -16.3700 -11.4691 -2.7322 H 1 <0> 0.1271 96 H44 -13.4492 -8.6029 -1.8857 H 1 <0> 0.1203 97 H45 -15.1459 -8.1087 -2.0985 H 1 <0> 0.1211 98 H46 -14.6615 -9.0289 -0.6539 H 1 <0> 0.1206 99 H47 -14.7294 -10.8970 -4.3913 H 1 <0> 0.1278 100 H48 -15.1937 -9.1848 -4.2459 H 1 <0> 0.1229 101 H49 -13.4939 -9.6673 -4.0310 H 1 <0> 0.1239 102 H50 -12.1322 -19.2571 2.1929 H 1 <0> 0.1039 103 H51 -13.6143 -18.6000 1.4583 H 1 <0> 0.1072 104 H52 -14.1277 -20.8288 0.5004 H 1 <0> 0.0742 105 H53 -12.6456 -21.4859 1.2350 H 1 <0> 0.0716 106 H54 -13.5012 -20.8983 3.4869 H 1 <0> 0.0632 107 H55 -14.9834 -20.2412 2.7523 H 1 <0> 0.0647 108 H56 -15.4968 -22.4700 1.7944 H 1 <0> 0.0637 109 H57 -14.0146 -23.1271 2.5291 H 1 <0> 0.0623 110 H58 -14.8703 -22.5395 4.7810 H 1 <0> 0.0604 111 H59 -16.3524 -21.8824 4.0464 H 1 <0> 0.0615 112 H60 -16.8658 -24.1112 3.0885 H 1 <0> 0.0620 113 H61 -15.3837 -24.7683 3.8231 H 1 <0> 0.0614 114 H62 -16.2393 -24.1807 6.0750 H 1 <0> 0.0764 115 H63 -17.7215 -23.5236 5.3404 H 1 <0> 0.0698 116 H64 -18.2829 -25.9002 4.4852 H 1 <0> 0.1072 117 H65 -17.6884 -27.4715 6.1920 H 1 <0> 0.1066 118 H66 -15.2279 -27.0525 6.8656 H 1 <0> 0.0696 119 H67 -15.5235 -25.3037 6.7149 H 1 <0> 0.0771 120 H68 -17.1614 -25.4205 8.5729 H 1 <0> 0.0610 121 H69 -16.8658 -27.1692 8.7236 H 1 <0> 0.0608 122 H70 -14.4791 -26.7225 9.2263 H 1 <0> 0.0610 123 H71 -14.7747 -24.9737 9.0756 H 1 <0> 0.0607 124 H72 -16.4126 -25.0905 10.9336 H 1 <0> 0.0604 125 H73 -16.1170 -26.8392 11.0843 H 1 <0> 0.0604 126 H74 -13.7303 -26.3924 11.5870 H 1 <0> 0.0606 127 H75 -14.0259 -24.6437 11.4363 H 1 <0> 0.0605 128 H76 -15.6638 -24.7604 13.2943 H 1 <0> 0.0604 129 H77 -15.3682 -26.5092 13.4450 H 1 <0> 0.0605 130 H78 -12.9815 -26.0624 13.9477 H 1 <0> 0.0603 131 H79 -13.2771 -24.3137 13.7969 H 1 <0> 0.0602 132 H80 -13.3181 -25.0217 16.1730 H 1 <0> 0.0533 133 H81 -14.9151 -24.4304 15.6550 H 1 <0> 0.0532 134 H82 -14.6194 -26.1792 15.8057 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 53 1 3 1 54 1 4 1 55 1 5 2 3 1 6 2 56 1 7 2 57 1 8 3 4 1 9 3 58 1 10 3 59 1 11 4 5 1 12 4 60 1 13 4 61 1 14 5 6 1 15 5 62 1 16 5 63 1 17 6 7 1 18 6 64 1 19 6 65 1 20 7 8 1 21 7 66 1 22 7 67 1 23 8 9 1 24 8 68 1 25 8 69 1 26 9 10 1 27 9 70 1 28 9 71 1 29 10 11 1 30 10 72 1 31 10 73 1 32 11 12 1 33 11 74 1 34 11 75 1 35 12 13 1 36 12 76 1 37 12 77 1 38 13 14 1 39 13 78 1 40 13 79 1 41 14 15 1 42 14 80 1 43 14 81 1 44 15 16 1 45 15 82 1 46 15 83 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 84 1 52 19 85 1 53 20 21 1 54 20 33 1 55 20 86 1 56 21 22 1 57 21 87 1 58 21 88 1 59 22 23 1 60 23 24 2 61 23 25 1 62 23 26 1 63 26 27 1 64 27 28 1 65 27 89 1 66 27 90 1 67 28 29 1 68 28 91 1 69 28 92 1 70 29 30 1 71 29 31 1 72 29 32 1 73 30 93 1 74 30 94 1 75 30 95 1 76 31 96 1 77 31 97 1 78 31 98 1 79 32 99 1 80 32 100 1 81 32 101 1 82 33 34 1 83 34 35 2 84 34 36 1 85 36 37 1 86 36 102 1 87 36 103 1 88 37 38 1 89 37 104 1 90 37 105 1 91 38 39 1 92 38 106 1 93 38 107 1 94 39 40 1 95 39 108 1 96 39 109 1 97 40 41 1 98 40 110 1 99 40 111 1 100 41 42 1 101 41 112 1 102 41 113 1 103 42 43 1 104 42 114 1 105 42 115 1 106 43 44 2 107 43 116 1 108 44 45 1 109 44 117 1 110 45 46 1 111 45 118 1 112 45 119 1 113 46 47 1 114 46 120 1 115 46 121 1 116 47 48 1 117 47 122 1 118 47 123 1 119 48 49 1 120 48 124 1 121 48 125 1 122 49 50 1 123 49 126 1 124 49 127 1 125 50 51 1 126 50 128 1 127 50 129 1 128 51 52 1 129 51 130 1 130 51 131 1 131 52 132 1 132 52 133 1 133 52 134 1 @MOLECULE ZINC00330160 17 16 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-2-methyl-butanoic acid @ATOM 1 C1 -0.0218 0.0093 -2.4963 C.3 1 <0> -0.1460 2 C2 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1328 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0860 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1224 5 C5 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4399 6 O1 1.4057 -1.5034 1.1568 O.co2 1 <0> -0.6380 7 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5520 8 H1 -1.0444 -0.3679 -2.4886 H 1 <0> 0.0521 9 H2 -0.0366 1.0992 -2.4903 H 1 <0> 0.0547 10 H3 0.4884 -0.3422 -3.3931 H 1 <0> 0.0435 11 H4 1.7408 -0.1202 -1.2645 H 1 <0> 0.0555 12 H5 0.7330 -1.5874 -1.2628 H 1 <0> 0.0725 13 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0546 14 H7 -1.4185 -1.6235 0.0069 H 1 <0> 0.0618 15 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.0597 16 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3666 17 O3 0.6305 0.1631 2.3838 O.co2 1 <0> -0.7557 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 17 1 16 7 16 1 @MOLECULE ZINC03871395 33 36 0 0 0 SMALL USER_CHARGES [8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-6-yl]methanol @ATOM 1 C1 -1.3749 -3.8975 -1.7563 C.ar 1 <0> 0.3428 2 N1 -1.3052 -3.9811 -3.0725 N.ar 1 <0> -0.5773 3 C2 -0.8543 -2.9671 -3.8036 C.ar 1 <0> 0.4459 4 C3 -0.4497 -1.7939 -3.1440 C.ar 1 <0> -0.0656 5 C4 -0.5434 -1.7548 -1.7428 C.ar 1 <0> 0.3125 6 N2 -1.0073 -2.8196 -1.0964 N.ar 1 <0> -0.5263 7 N3 -0.0904 -0.5153 -1.3678 N.pl3 1 <0> -0.4762 8 C5 0.2524 0.1554 -2.5039 C.2 1 <0> 0.2617 9 N4 0.0464 -0.5986 -3.5445 N.2 1 <0> -0.4497 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3145 11 H1 -0.8034 -0.4034 0.6183 H 1 <0> 0.1568 12 C7 1.3514 -0.3332 0.6060 C.3 1 <0> -0.0067 13 H2 1.3412 -0.1043 1.6716 H 1 <0> 0.1109 14 C8 2.2252 0.7331 -0.1494 C.3 1 <0> -0.0138 15 H3 2.3122 0.4633 -1.2018 H 1 <0> 0.1018 16 C9 1.3451 1.9508 -0.0003 C.3 1 <0> 0.0882 17 H4 1.4920 2.6268 -0.8426 H 1 <0> 0.1212 18 O1 -0.0177 1.4518 0.0100 O.3 1 <0> -0.3340 19 C10 1.6548 2.6688 1.3148 C.3 1 <0> 0.0721 20 O2 0.8595 3.8522 1.4102 O.3 1 <0> -0.5666 21 O3 3.4782 0.5943 0.4900 O.3 1 <0> -0.6343 22 P1 3.6170 -1.0463 0.4849 P.3 1 <0> 2.0763 23 O4 4.2643 -1.5227 1.7276 O.2 1 <0> -1.0172 24 O5 2.0506 -1.5319 0.3870 O.3 1 <0> -0.6302 25 N5 -0.7845 -3.0643 -5.1823 N.pl3 1 <0> -0.7420 26 H5 -1.7476 -4.7453 -1.2006 H 1 <0> 0.2050 27 H6 0.6402 1.1629 -2.5356 H 1 <0> 0.2193 28 H7 1.4262 2.0089 2.1516 H 1 <0> 0.0555 29 H8 2.7108 2.9375 1.3421 H 1 <0> 0.0791 30 H9 1.0041 4.3589 2.2210 H 1 <0> 0.3817 31 H10 -1.3545 -2.3543 -5.5958 H 1 <0> 0.3663 32 H11 -1.0668 -3.8794 -5.6259 H 1 <0> 0.3704 33 O6 4.4323 -1.5469 -0.8101 O.3 1 <0> -1.0422 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 33 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC00164581 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0976 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1432 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1032 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1432 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0976 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0939 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0807 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0802 9 O1 -2.9745 -1.7569 -1.4205 O.3 1 <0> -0.5758 10 O2 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5001 11 H1 -0.9594 1.9052 0.0259 H 1 <0> 0.1282 12 H2 1.1543 3.1664 0.0076 H 1 <0> 0.1301 13 H3 3.3375 -0.5074 -0.0328 H 1 <0> 0.1301 14 H4 1.2194 -1.7613 -0.0189 H 1 <0> 0.1281 15 H5 -1.1460 -1.7274 0.5180 H 1 <0> 0.0810 16 H6 -2.0553 -0.1973 0.5352 H 1 <0> 0.0810 17 H7 -1.8934 -0.0734 -1.9361 H 1 <0> 0.0477 18 H8 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0476 19 H9 -3.3213 -1.9531 -2.3016 H 1 <0> 0.3830 20 H10 3.8951 2.3001 0.8601 H 1 <0> 0.3920 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE ZINC03871396 33 36 0 0 0 SMALL USER_CHARGES [8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-6-yl]methanol @ATOM 1 C1 1.0711 -4.8273 -0.6995 C.ar 1 <0> 0.3418 2 N1 1.8440 -5.4553 0.1680 N.ar 1 <0> -0.5754 3 C2 2.6427 -4.7835 0.9905 C.ar 1 <0> 0.4408 4 C3 2.6496 -3.3798 0.9191 C.ar 1 <0> -0.0666 5 C4 1.8053 -2.7591 -0.0167 C.ar 1 <0> 0.3005 6 N2 1.0445 -3.5153 -0.8016 N.ar 1 <0> -0.5185 7 N3 2.0125 -1.4101 0.1233 N.pl3 1 <0> -0.4748 8 C5 2.9374 -1.2390 1.1100 C.2 1 <0> 0.2715 9 N4 3.3098 -2.3958 1.5756 N.2 1 <0> -0.4598 10 C6 1.3556 -0.3481 -0.6427 C.3 1 <0> 0.2937 11 H1 1.2005 -0.6776 -1.6701 H 1 <0> 0.1369 12 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0215 13 H2 -0.0668 -0.4055 1.0131 H 1 <0> 0.1256 14 C8 -0.0189 1.5433 0.0105 C.3 1 <0> 0.0049 15 H3 -0.5401 1.9493 0.8775 H 1 <0> 0.1367 16 C9 1.4773 1.9101 -0.0018 C.3 1 <0> 0.0925 17 H4 1.8376 2.0376 1.0190 H 1 <0> 0.1015 18 O1 2.1674 0.8276 -0.6313 O.3 1 <0> -0.3421 19 C10 1.6924 3.1994 -0.7969 C.3 1 <0> 0.0852 20 O2 3.0631 3.5930 -0.7045 O.3 1 <0> -0.5729 21 O3 -0.6084 1.9583 -1.2439 O.3 1 <0> -0.6464 22 P1 -1.7752 0.8345 -1.4457 P.3 1 <0> 2.0743 23 O4 -2.0941 0.6510 -2.8792 O.2 1 <0> -1.0224 24 O5 -1.0590 -0.4913 -0.8332 O.3 1 <0> -0.6388 25 N5 3.4494 -5.4504 1.8958 N.pl3 1 <0> -0.7444 26 H5 0.4368 -5.4121 -1.3491 H 1 <0> 0.2065 27 H6 3.3065 -0.2843 1.4545 H 1 <0> 0.2240 28 H7 1.4329 3.0295 -1.8418 H 1 <0> 0.0735 29 H8 1.0598 3.9877 -0.3889 H 1 <0> 0.0704 30 H9 3.2725 4.4049 -1.1861 H 1 <0> 0.3816 31 H10 4.4076 -5.2295 1.7142 H 1 <0> 0.3664 32 H11 3.4357 -6.4194 1.9354 H 1 <0> 0.3701 33 O6 -3.0957 1.2165 -0.6076 O.3 1 <0> -1.0580 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 24 1 20 12 14 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 28 1 29 19 29 1 30 20 30 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 33 1 35 25 31 1 36 25 32 1 @MOLECULE ZINC00895837 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.5085 -0.0071 C.3 1 <0> -0.1731 2 C2 0.0055 0.0016 -0.0122 C.2 1 <0> 0.5095 3 O1 0.0275 -0.6081 1.0360 O.2 1 <0> -0.5422 4 N1 0.0005 -0.6684 -1.1816 N.am 1 <0> -0.7352 5 C3 0.0216 -2.1333 -1.1865 C.3 1 <0> 0.1261 6 C4 0.0108 -2.6386 -2.6306 C.3 1 <0> -0.1787 7 C5 0.0325 -4.1454 -2.6358 C.2 1 <0> 0.4136 8 O2 0.0546 -4.7552 -1.5874 O.2 1 <0> -0.4527 9 C6 0.0271 -4.8751 -3.9092 C.ar 1 <0> -0.1685 10 C7 -0.0973 -4.1805 -5.1184 C.ar 1 <0> -0.0877 11 C8 -0.1016 -4.8750 -6.3126 C.ar 1 <0> 0.1002 12 C9 0.0171 -6.2606 -6.3177 C.ar 1 <0> -0.1488 13 C10 0.1402 -6.9556 -5.1322 C.ar 1 <0> -0.0958 14 C11 0.1524 -6.2747 -3.9226 C.ar 1 <0> 0.1739 15 N2 0.2831 -6.9765 -2.7263 N.am 1 <0> -0.6709 16 C12 1.0539 -8.0808 -2.6736 C.2 1 <0> 0.4919 17 O3 1.7082 -8.4103 -3.6402 O.2 1 <0> -0.5358 18 O4 -0.2228 -4.2013 -7.4874 O.3 1 <0> -0.3152 19 C13 -0.2200 -4.9803 -8.6854 C.3 1 <0> 0.0249 20 H1 1.0059 1.8867 -0.0188 H 1 <0> 0.0948 21 H2 -0.5466 1.8672 -0.8893 H 1 <0> 0.0805 22 H3 -0.5240 1.8615 0.8906 H 1 <0> 0.0945 23 H4 -0.0172 -0.1808 -2.0199 H 1 <0> 0.4019 24 H5 0.9232 -2.4853 -0.6852 H 1 <0> 0.0755 25 H6 -0.8564 -2.5111 -0.6628 H 1 <0> 0.0761 26 H7 -0.8908 -2.2865 -3.1320 H 1 <0> 0.1112 27 H8 0.8888 -2.2607 -3.1544 H 1 <0> 0.1108 28 H9 -0.1900 -3.1045 -5.1176 H 1 <0> 0.1448 29 H10 0.0125 -6.7960 -7.2557 H 1 <0> 0.1385 30 H11 0.2315 -8.0317 -5.1455 H 1 <0> 0.1442 31 H12 -0.1807 -6.6704 -1.9313 H 1 <0> 0.4243 32 H13 1.0888 -8.6724 -1.7708 H 1 <0> 0.1490 33 H14 -0.3231 -4.3215 -9.5475 H 1 <0> 0.1036 34 H15 0.7181 -5.5306 -8.7587 H 1 <0> 0.0576 35 H16 -1.0528 -5.6832 -8.6636 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 24 1 11 5 25 1 12 6 7 1 13 6 26 1 14 6 27 1 15 7 8 2 16 7 9 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 28 1 21 11 12 ar 22 11 18 1 23 12 13 ar 24 12 29 1 25 13 14 ar 26 13 30 1 27 14 15 1 28 15 16 am 29 15 31 1 30 16 17 2 31 16 32 1 32 18 19 1 33 19 33 1 34 19 34 1 35 19 35 1 @MOLECULE ZINC03881648 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0232 1.5239 0.0359 C.3 1 <0> -0.1479 2 C2 0.0474 -0.0059 0.0286 C.3 1 <0> -0.0342 3 C3 -1.3861 -0.5406 0.0567 C.3 1 <0> -0.1062 4 C4 -2.0621 -0.0645 1.3471 C.3 1 <0> -0.1723 5 C5 -1.2443 -0.5206 2.5276 C.2 1 <0> 0.3860 6 O1 -1.7888 -0.7138 3.5961 O.2 1 <0> -0.4688 7 C6 0.1390 -0.7253 2.4072 C.2 1 <0> -0.2451 8 C7 0.7927 -0.5045 1.2413 C.2 1 <0> 0.0275 9 C8 2.2302 -0.7537 1.1553 C.2 1 <0> -0.1534 10 C9 2.9032 -0.5251 0.0288 C.2 1 <0> -0.0961 11 C10 2.2148 0.0065 -1.1966 C.3 1 <0> -0.0608 12 H1 2.2207 1.0963 -1.1750 H 1 <0> 0.1052 13 C11 0.7640 -0.5004 -1.2298 C.3 1 <0> -0.0666 14 H2 0.7682 -1.5904 -1.2311 H 1 <0> 0.0768 15 C12 0.0310 -0.0152 -2.4753 C.3 1 <0> -0.1211 16 C13 0.7913 -0.3956 -3.7573 C.3 1 <0> -0.1046 17 C14 2.1795 0.2017 -3.6530 C.3 1 <0> -0.0505 18 C15 2.9018 -0.4805 -2.4578 C.3 1 <0> -0.0782 19 H3 2.8228 -1.5646 -2.5390 H 1 <0> 0.0844 20 C16 4.3504 -0.0162 -2.6512 C.3 1 <0> -0.1133 21 C17 4.5473 -0.1136 -4.1911 C.3 1 <0> -0.1450 22 C18 3.1296 -0.0291 -4.8087 C.3 1 <0> 0.1188 23 C19 2.7836 -1.3078 -5.5906 C.3 1 <0> -0.1479 24 C20 3.1084 -0.8963 -7.0488 C.3 1 <0> -0.1864 25 C21 3.6203 0.5303 -6.9155 C.2 1 <0> 0.4821 26 O2 4.3632 1.1067 -7.6743 O.2 1 <0> -0.4395 27 O3 3.0764 1.0273 -5.7759 O.3 1 <0> -0.3368 28 C22 2.0727 1.7012 -3.3686 C.3 1 <0> -0.1487 29 H4 1.0448 1.9036 0.0153 H 1 <0> 0.0638 30 H5 -0.5156 1.8830 -0.8409 H 1 <0> 0.0719 31 H6 -0.4768 1.8751 0.9386 H 1 <0> 0.0621 32 H7 -1.9350 -0.1612 -0.8052 H 1 <0> 0.0846 33 H8 -1.3705 -1.6303 0.0326 H 1 <0> 0.0727 34 H9 -2.1250 1.0237 1.3456 H 1 <0> 0.1028 35 H10 -3.0640 -0.4888 1.4118 H 1 <0> 0.0953 36 H11 0.6969 -1.0670 3.2665 H 1 <0> 0.1314 37 H12 2.7562 -1.1294 2.0205 H 1 <0> 0.1242 38 H13 3.9640 -0.7253 -0.0044 H 1 <0> 0.1222 39 H14 -0.9617 -0.4646 -2.5027 H 1 <0> 0.0716 40 H15 -0.0708 1.0691 -2.4295 H 1 <0> 0.0764 41 H16 0.8597 -1.4803 -3.8397 H 1 <0> 0.0713 42 H17 0.2771 0.0115 -4.6279 H 1 <0> 0.0722 43 H18 4.4742 1.0120 -2.3112 H 1 <0> 0.0763 44 H19 5.0407 -0.6808 -2.1317 H 1 <0> 0.0742 45 H20 5.1708 0.7085 -4.5426 H 1 <0> 0.0801 46 H21 5.0027 -1.0690 -4.4517 H 1 <0> 0.0796 47 H22 3.4124 -2.1394 -5.2726 H 1 <0> 0.0943 48 H23 1.7274 -1.5549 -5.4830 H 1 <0> 0.0995 49 H24 3.8802 -1.5428 -7.4664 H 1 <0> 0.1073 50 H25 2.2092 -0.9247 -7.6642 H 1 <0> 0.1153 51 H26 1.4540 1.8603 -2.4854 H 1 <0> 0.0696 52 H27 3.0679 2.1096 -3.1933 H 1 <0> 0.0597 53 H28 1.6199 2.2019 -4.2243 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 2 20 9 37 1 21 10 11 1 22 10 38 1 23 11 12 1 24 11 18 1 25 11 13 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 39 1 30 15 40 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 22 1 35 17 18 1 36 17 28 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 21 46 1 45 22 27 1 46 22 23 1 47 23 24 1 48 23 47 1 49 23 48 1 50 24 25 1 51 24 49 1 52 24 50 1 53 25 26 2 54 25 27 1 55 28 51 1 56 28 52 1 57 28 53 1 @MOLECULE ZINC08551214 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1502 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0515 3 C3 0.7070 -0.5016 -1.2625 C.3 1 <0> -0.1102 4 C4 2.1257 0.0733 -1.3179 C.3 1 <0> -0.1731 5 C5 2.8397 -0.2880 -0.0339 C.2 1 <0> 0.3623 6 O1 3.9246 -0.8180 -0.0552 O.2 1 <0> -0.4586 7 C6 2.1574 0.0334 1.2770 C.3 1 <0> -0.1683 8 C7 0.7416 -0.5147 1.2407 C.3 1 <0> -0.0694 9 H1 0.2119 -0.1915 2.1368 H 1 <0> 0.0823 10 C8 0.7847 -2.0431 1.2094 C.3 1 <0> -0.1224 11 C9 -0.6451 -2.5886 1.2227 C.3 1 <0> -0.1124 12 C10 -1.4062 -2.0661 0.0026 C.3 1 <0> -0.0726 13 H2 -0.8784 -2.3866 -0.8956 H 1 <0> 0.0743 14 C11 -1.4345 -0.5385 0.0270 C.3 1 <0> -0.0679 15 H3 -1.9397 -0.1940 0.9293 H 1 <0> 0.0788 16 C12 -2.1739 -0.0491 -1.2231 C.3 1 <0> -0.1158 17 C13 -3.6187 -0.5362 -1.1554 C.3 1 <0> -0.1028 18 C14 -3.6781 -2.0658 -1.1601 C.3 1 <0> -0.1075 19 C15 -2.8019 -2.6387 -0.0341 C.3 1 <0> -0.0713 20 H4 -2.7440 -3.7209 -0.1511 H 1 <0> 0.0750 21 C16 -3.6057 -2.3224 1.2419 C.3 1 <0> -0.1149 22 C17 -5.0682 -2.5595 0.7992 C.3 1 <0> -0.1845 23 C18 -5.0923 -2.4482 -0.7239 C.2 1 <0> 0.3687 24 O2 -6.0483 -2.6066 -1.4445 O.2 1 <0> -0.4389 25 C19 -3.3334 -2.6388 -2.5362 C.3 1 <0> -0.1320 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0584 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0626 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0584 29 H8 0.7568 -1.5903 -1.2460 H 1 <0> 0.0744 30 H9 0.1491 -0.1770 -2.1409 H 1 <0> 0.0787 31 H10 2.6606 -0.3524 -2.1668 H 1 <0> 0.0869 32 H11 2.0779 1.1577 -1.4177 H 1 <0> 0.1003 33 H12 2.7090 -0.4245 2.0981 H 1 <0> 0.0888 34 H13 2.1221 1.1140 1.4154 H 1 <0> 0.1003 35 H14 1.2923 -2.3745 0.3036 H 1 <0> 0.0637 36 H15 1.3223 -2.4101 2.0837 H 1 <0> 0.0664 37 H16 -0.6182 -3.6779 1.1943 H 1 <0> 0.0639 38 H17 -1.1496 -2.2622 2.1321 H 1 <0> 0.0667 39 H18 -2.1560 1.0403 -1.2559 H 1 <0> 0.0724 40 H19 -1.6930 -0.4527 -2.1142 H 1 <0> 0.0709 41 H20 -4.0807 -0.1622 -0.2417 H 1 <0> 0.0668 42 H21 -4.1669 -0.1533 -2.0162 H 1 <0> 0.0666 43 H22 -3.3319 -3.0025 2.0485 H 1 <0> 0.0781 44 H23 -3.4576 -1.2855 1.5436 H 1 <0> 0.0780 45 H24 -5.3878 -3.5603 1.0898 H 1 <0> 0.0955 46 H25 -5.7204 -1.8133 1.2529 H 1 <0> 0.0982 47 H26 -2.3205 -2.3433 -2.8096 H 1 <0> 0.0658 48 H27 -3.3983 -3.7264 -2.5036 H 1 <0> 0.0573 49 H28 -4.0360 -2.2550 -3.2760 H 1 <0> 0.0636 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC02047525 23 23 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.0981 1.6247 1.1335 C.3 1 <0> 0.0306 2 C2 2.2039 0.0979 1.1702 C.3 1 <0> 0.0414 3 H1 2.7226 -0.2538 0.2783 H 1 <0> 0.0813 4 C3 0.7956 -0.5028 1.2136 C.3 1 <0> 0.0818 5 H2 0.2939 -0.1935 2.1305 H 1 <0> 0.0719 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0899 7 H3 -1.0188 -0.3825 0.0543 H 1 <0> 0.0807 8 C5 -0.0187 1.5267 0.0104 C.3 1 <0> 0.0979 9 H4 -0.5286 1.8784 0.9073 H 1 <0> 0.0831 10 O1 1.3225 2.0200 0.0003 O.3 1 <0> -0.3507 11 C6 -0.7583 2.0338 -1.2292 C.3 1 <0> 0.0881 12 O2 -0.8795 3.4561 -1.1630 O.3 1 <0> -0.5685 13 O3 0.6219 -0.4666 -1.1996 O.3 1 <0> -0.5479 14 O4 0.8826 -1.9286 1.1740 O.3 1 <0> -0.5613 15 O5 2.9300 -0.3026 2.3340 O.3 1 <0> -0.5647 16 H5 1.6159 1.9777 2.0451 H 1 <0> 0.0609 17 H6 3.0962 2.0566 1.0596 H 1 <0> 0.1025 18 H7 -0.1997 1.7580 -2.1237 H 1 <0> 0.0678 19 H8 -1.7512 1.5859 -1.2684 H 1 <0> 0.0630 20 H9 -1.3393 3.8472 -1.9185 H 1 <0> 0.3840 21 H10 0.6693 -1.4298 -1.2721 H 1 <0> 0.3876 22 H11 1.3730 -2.3134 1.9133 H 1 <0> 0.3932 23 H12 3.8325 0.0425 2.3727 H 1 <0> 0.3874 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 11 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC08551215 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0190 1.5526 0.0106 C.3 1 <0> -0.1531 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0413 3 C3 0.7430 -0.3759 -1.2812 C.3 1 <0> -0.1008 4 C4 1.2367 -1.8134 -1.3350 C.3 1 <0> -0.1770 5 C5 1.9188 -2.1665 -0.0328 C.2 1 <0> 0.3649 6 O1 3.0309 -2.6272 -0.0067 O.2 1 <0> -0.4550 7 C6 1.1413 -1.9082 1.2378 C.3 1 <0> -0.1711 8 C7 0.7466 -0.4306 1.2516 C.3 1 <0> -0.0617 9 H1 1.6860 0.1580 1.3048 H 1 <0> 0.0688 10 C8 -0.0442 -0.1391 2.5265 C.3 1 <0> -0.1147 11 C9 -1.4251 -0.7931 2.4324 C.3 1 <0> -0.1175 12 C10 -2.1766 -0.1678 1.2597 C.3 1 <0> -0.0675 13 H2 -2.1768 0.9240 1.4212 H 1 <0> 0.0712 14 C11 -1.4515 -0.4483 -0.0488 C.3 1 <0> -0.0603 15 H3 -1.9486 0.1513 -0.8387 H 1 <0> 0.0702 16 C12 -1.6074 -1.9165 -0.4252 C.3 1 <0> -0.1192 17 C13 -3.0911 -2.2346 -0.6101 C.3 1 <0> -0.1037 18 C14 -3.8872 -1.9902 0.6696 C.3 1 <0> -0.1035 19 C15 -3.6251 -0.5903 1.2350 C.3 1 <0> -0.0699 20 H4 -4.0262 -0.5347 2.2535 H 1 <0> 0.0775 21 C16 -4.4615 0.3397 0.3300 C.3 1 <0> -0.1160 22 C17 -5.7116 -0.4998 -0.0076 C.3 1 <0> -0.1854 23 C18 -5.3610 -1.9481 0.2561 C.2 1 <0> 0.3687 24 O2 -6.1021 -2.8971 0.1605 O.2 1 <0> -0.4399 25 C19 -3.6534 -3.0937 1.7067 C.3 1 <0> -0.1351 26 H5 1.0036 1.9299 0.0028 H 1 <0> 0.0548 27 H6 -0.5462 1.9137 -0.8725 H 1 <0> 0.0567 28 H7 -0.5292 1.9041 0.9074 H 1 <0> 0.0608 29 H8 0.0742 -0.1921 -2.1323 H 1 <0> 0.0745 30 H9 1.5998 0.3027 -1.3937 H 1 <0> 0.0666 31 H10 0.4401 -2.5173 -1.5414 H 1 <0> 0.1064 32 H11 1.9788 -1.9026 -2.1446 H 1 <0> 0.0831 33 H12 0.2665 -2.5454 1.2844 H 1 <0> 0.1030 34 H13 1.7834 -2.1182 2.0983 H 1 <0> 0.0854 35 H14 0.4891 -0.5596 3.3851 H 1 <0> 0.0648 36 H15 -0.1532 0.9329 2.6745 H 1 <0> 0.0688 37 H16 -1.3005 -1.8617 2.2754 H 1 <0> 0.0692 38 H17 -1.9725 -0.6175 3.3576 H 1 <0> 0.0642 39 H18 -1.1209 -2.0949 -1.3908 H 1 <0> 0.0720 40 H19 -1.1810 -2.5659 0.3300 H 1 <0> 0.0723 41 H20 -3.4905 -1.6076 -1.4080 H 1 <0> 0.0648 42 H21 -3.1938 -3.2807 -0.9021 H 1 <0> 0.0672 43 H22 -4.7435 1.2424 0.8765 H 1 <0> 0.0761 44 H23 -3.9072 0.6009 -0.5708 H 1 <0> 0.0771 45 H24 -6.5474 -0.1972 0.6251 H 1 <0> 0.0979 46 H25 -5.9794 -0.3663 -1.0572 H 1 <0> 0.0981 47 H26 -2.5971 -3.1231 1.9741 H 1 <0> 0.0677 48 H27 -4.2479 -2.8875 2.5968 H 1 <0> 0.0574 49 H28 -3.9490 -4.0552 1.2871 H 1 <0> 0.0627 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC04403354 23 23 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.3096 3.5742 2.4647 C.3 1 <0> 0.0309 2 C2 -0.6667 3.0473 3.7503 C.3 1 <0> 0.0438 3 H1 -1.1983 3.4472 4.6138 H 1 <0> 0.0635 4 C3 -0.7462 1.5176 3.7619 C.3 1 <0> 0.0772 5 H2 -0.2407 1.1329 4.6477 H 1 <0> 0.0719 6 C4 -0.0626 0.9722 2.5043 C.3 1 <0> 0.0912 7 H3 -0.1629 -0.1128 2.4767 H 1 <0> 0.0723 8 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1050 9 H4 -1.7754 1.2766 1.2319 H 1 <0> 0.0836 10 O1 -0.6469 3.0043 1.3341 O.3 1 <0> -0.3507 11 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0863 12 O2 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5689 13 O3 1.3221 1.3247 2.5225 O.3 1 <0> -0.5263 14 O4 -2.1158 1.1102 3.7784 O.3 1 <0> -0.5516 15 O5 0.7020 3.4547 3.8015 O.3 1 <0> -0.5387 16 H5 -1.2178 4.6597 2.4308 H 1 <0> 0.0981 17 H6 -2.3637 3.2976 2.4456 H 1 <0> 0.0635 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0592 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0651 20 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3814 21 H10 1.8076 0.9728 3.2811 H 1 <0> 0.3771 22 H11 -2.6111 1.4269 4.5462 H 1 <0> 0.3859 23 H12 0.8276 4.4135 3.7924 H 1 <0> 0.3801 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 11 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC04403356 23 23 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.0825 1.1062 2.4052 C.3 1 <0> 0.0343 2 C2 1.3508 1.6372 2.4906 C.3 1 <0> 0.0402 3 H1 1.3352 2.7269 2.5061 H 1 <0> 0.0788 4 C3 2.1397 1.1538 1.2698 C.3 1 <0> 0.0834 5 H2 3.1456 1.5728 1.2948 H 1 <0> 0.0700 6 C4 1.4235 1.6160 -0.0029 C.3 1 <0> 0.0861 7 H3 1.9478 1.2294 -0.8767 H 1 <0> 0.0835 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1024 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0892 10 O1 -0.6804 1.5469 1.1843 O.3 1 <0> -0.3541 11 C6 -0.7532 1.5929 -1.2311 C.3 1 <0> 0.0861 12 O2 -2.0550 1.0058 -1.2816 O.3 1 <0> -0.5678 13 O3 1.4050 3.0441 -0.0501 O.3 1 <0> -0.5439 14 O4 2.2158 -0.2731 1.2842 O.3 1 <0> -0.5560 15 O5 1.9710 1.1514 3.6829 O.3 1 <0> -0.5643 16 H5 -0.0687 0.0166 2.4306 H 1 <0> 0.0650 17 H6 -0.6604 1.4823 3.2494 H 1 <0> 0.0972 18 H7 -0.8456 2.6778 -1.1806 H 1 <0> 0.0648 19 H8 -0.1952 1.3171 -2.1260 H 1 <0> 0.0610 20 H9 -2.5822 1.2830 -2.0434 H 1 <0> 0.3823 21 H10 2.2832 3.4487 -0.0594 H 1 <0> 0.3815 22 H11 2.6583 -0.6356 2.0639 H 1 <0> 0.3924 23 H12 1.5230 1.4200 4.4967 H 1 <0> 0.3878 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 11 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC00895862 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1954 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0081 3 N1 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.0067 4 O1 -2.2027 -0.0218 -0.7174 O.2 1 <0> -0.1765 5 O2 -1.6762 -1.4189 0.7508 O.3 1 <0> -0.1880 6 C3 1.3951 2.0474 -0.0003 C.2 1 <0> 0.5026 7 O3 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6929 8 O4 1.6016 3.2490 0.0042 O.co2 1 <0> -0.6826 9 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0893 10 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0746 11 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1371 12 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1304 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 8 1 @MOLECULE ZINC06753370 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0984 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1168 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0837 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0873 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0888 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0824 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0827 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0593 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0732 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2330 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0620 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3738 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5461 14 O3 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5392 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5478 16 O5 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5505 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7763 18 S1 1.4215 3.5391 0.0075 S.o2 1 <0> 2.7745 19 O7 2.7874 3.8746 -0.3640 O.2 1 <0> -1.0698 20 O8 0.4577 4.0302 -0.9650 O.2 1 <0> -1.0965 21 O9 1.1025 3.9769 1.3575 O.3 1 <0> -1.0904 22 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.1124 23 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0815 24 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3975 25 H9 -1.1142 -2.3060 3.2147 H 1 <0> 0.3861 26 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3817 27 H11 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3888 @BOND 1 1 2 1 2 1 17 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 24 1 21 14 25 1 22 15 26 1 23 16 27 1 24 17 18 1 25 18 19 2 26 18 20 2 27 18 21 1 @MOLECULE ZINC00895934 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1219 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1182 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1156 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0854 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1155 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1182 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0818 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0809 9 O1 5.4184 -1.6609 1.3824 O.3 1 <0> -0.5759 10 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1226 11 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1234 12 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1225 13 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1225 14 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1234 15 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0801 16 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0801 17 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.0473 18 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0473 19 H10 5.7709 -1.8573 2.2612 H 1 <0> 0.3826 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE ZINC02528042 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0414 1.4646 0.0278 C.3 1 <0> -0.0405 2 N1 -0.0121 -0.0040 0.0124 N.4 1 <0> -0.2525 3 C2 0.5808 -0.4766 -1.2568 C.3 1 <0> -0.0056 4 C3 1.3928 -1.7374 -0.8689 C.3 1 <0> -0.1385 5 C4 1.9599 -1.3309 0.5167 C.3 1 <0> -0.1216 6 C5 0.8159 -0.4955 1.1290 C.3 1 <0> -0.0550 7 H1 0.2143 -1.1190 1.7903 H 1 <0> 0.1240 8 C6 1.3859 0.6697 1.8962 C.2 1 <0> 0.4932 9 O1 1.1894 0.7644 3.0957 O.co2 1 <0> -0.6435 10 O2 2.0435 1.5176 1.3173 O.co2 1 <0> -0.6597 11 C7 -1.3783 -0.5282 0.1420 C.3 1 <0> -0.0388 12 H2 0.9433 1.8505 -0.2363 H 1 <0> 0.1499 13 H3 -0.7767 1.8209 -0.6936 H 1 <0> 0.0937 14 H4 -0.3124 1.8122 1.0247 H 1 <0> 0.1130 15 H5 -0.2031 -0.7343 -1.9690 H 1 <0> 0.1212 16 H6 1.2391 0.2850 -1.6749 H 1 <0> 0.1280 17 H7 0.7438 -2.6091 -0.7848 H 1 <0> 0.0878 18 H8 2.1970 -1.9186 -1.5820 H 1 <0> 0.1080 19 H9 2.1610 -2.2129 1.1247 H 1 <0> 0.0984 20 H10 2.8599 -0.7267 0.4026 H 1 <0> 0.1003 21 H11 -1.9888 -0.1587 -0.6819 H 1 <0> 0.1114 22 H12 -1.3534 -1.6176 0.1158 H 1 <0> 0.1114 23 H13 -1.8062 -0.1971 1.0882 H 1 <0> 0.1153 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 6 1 6 2 3 1 7 2 11 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 8 1 19 8 9 2 20 8 10 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE ZINC00403085 17 17 0 0 0 SMALL USER_CHARGES 2-(1-methylimidazol-4-yl)acetic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0800 2 N1 -0.0178 1.4608 0.0101 N.pl3 1 <0> -0.4744 3 C2 -1.1305 2.2579 0.0190 C.2 1 <0> -0.0831 4 C3 -0.6964 3.5327 0.0277 C.2 1 <0> 0.0549 5 N2 0.6447 3.5145 0.0148 N.2 1 <0> -0.4592 6 C4 1.0582 2.2768 0.0042 C.2 1 <0> 0.1638 7 C5 -1.5652 4.7640 0.0419 C.3 1 <0> -0.0863 8 C6 -1.1783 5.6385 1.2066 C.2 1 <0> 0.4660 9 O1 -0.2883 5.2969 1.9490 O.co2 1 <0> -0.6220 10 H1 0.0164 -0.3729 1.0276 H 1 <0> 0.0689 11 H2 -0.8875 -0.3767 -0.5057 H 1 <0> 0.0782 12 H3 0.8922 -0.3525 -0.5218 H 1 <0> 0.0805 13 H4 -2.1588 1.9280 0.0211 H 1 <0> 0.1672 14 H5 2.0900 1.9579 -0.0079 H 1 <0> 0.1975 15 H6 -1.4284 5.3159 -0.8881 H 1 <0> 0.0764 16 H7 -2.6103 4.4701 0.1396 H 1 <0> 0.0748 17 O2 -1.8223 6.7968 1.4193 O.co2 1 <0> -0.7833 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 13 1 9 4 5 1 10 4 7 1 11 5 6 2 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 @MOLECULE ZINC08216889 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1494 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1565 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1497 4 C4 2.1358 0.1178 1.2961 C.3 1 <0> 0.1376 5 O1 2.8270 -0.3555 2.4538 O.3 1 <0> -0.7760 6 P1 4.3249 0.1006 2.8284 P.3 1 <0> 2.2860 7 O2 5.2632 -0.1819 1.6340 O.2 1 <0> -1.1219 8 O3 4.3382 1.6123 3.1475 O.3 1 <0> -1.1351 9 O4 4.8310 -0.7239 4.1153 O.3 1 <0> -1.0933 10 P2 6.2720 -0.9711 4.7894 P.3 1 <0> 2.2166 11 O5 7.3440 -1.1840 3.6670 O.2 1 <0> -1.1949 12 O6 6.6635 0.2738 5.6562 O.3 1 <0> -1.2072 13 O7 6.2107 -2.2438 5.7011 O.3 1 <0> -1.2077 14 C5 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.2077 15 C6 -2.1622 -0.0344 -1.2080 C.2 1 <0> 0.4979 16 O8 -1.5869 0.6788 -2.0123 O.co2 1 <0> -0.6714 17 O9 -3.3271 -0.3438 -1.3915 O.co2 1 <0> -0.7300 18 O10 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5385 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0549 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0959 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0467 22 H4 0.1838 -0.2350 2.1361 H 1 <0> 0.0656 23 H5 0.8346 -1.5958 1.1912 H 1 <0> 0.0601 24 H6 2.6941 -0.1581 0.4015 H 1 <0> 0.0509 25 H7 2.0433 1.2027 1.3464 H 1 <0> 0.0443 26 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0541 27 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0609 28 H10 0.7216 -1.4279 -1.2455 H 1 <0> 0.3549 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 14 1 7 2 18 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 6 7 2 16 6 8 1 17 6 9 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 14 15 1 23 14 26 1 24 14 27 1 25 15 16 2 26 15 17 1 27 18 28 1 @MOLECULE ZINC01641187 16 15 0 0 0 SMALL USER_CHARGES 3-methylsulfanylpropan-1-ol @ATOM 1 C1 4.0782 6.1324 -0.0039 C.3 1 <0> -0.1210 2 S1 2.3662 5.5326 0.0092 S.3 1 <0> -0.2614 3 C2 2.5340 3.7264 -0.0021 C.3 1 <0> -0.0841 4 C3 1.1449 3.0852 0.0077 C.3 1 <0> -0.1065 5 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0809 6 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5734 7 H1 4.0813 7.2224 0.0019 H 1 <0> 0.1040 8 H2 4.5994 5.7629 0.8791 H 1 <0> 0.0771 9 H3 4.5824 5.7724 -0.9007 H 1 <0> 0.0771 10 H4 3.0877 3.4074 0.8809 H 1 <0> 0.0833 11 H5 3.0707 3.4170 -0.8989 H 1 <0> 0.0833 12 H6 0.5912 3.4042 -0.8753 H 1 <0> 0.0807 13 H7 0.6082 3.3946 0.9045 H 1 <0> 0.0807 14 H8 1.8401 1.2428 0.8812 H 1 <0> 0.0479 15 H9 1.8231 1.2523 -0.8987 H 1 <0> 0.0479 16 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 12 1 11 4 13 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE ZINC03881595 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0174 1.4347 0.0099 C.3 1 <0> 0.0248 2 C2 1.4713 1.8536 -0.0020 C.3 1 <0> 0.0522 3 H1 1.6611 2.7511 0.5867 H 1 <0> 0.1330 4 C3 1.9021 2.0087 -1.4698 C.3 1 <0> 0.0922 5 H2 1.4869 2.9302 -1.8778 H 1 <0> 0.0778 6 C4 1.3708 0.8092 -2.2629 C.3 1 <0> 0.0751 7 H3 1.7848 0.8274 -3.2710 H 1 <0> 0.0738 8 C5 1.7896 -0.4872 -1.5611 C.3 1 <0> 0.0387 9 H4 1.2892 -1.3344 -2.0301 H 1 <0> 0.0724 10 C6 1.3832 -0.4037 -0.0816 C.3 1 <0> 0.1954 11 H5 1.5622 -1.3476 0.4333 H 1 <0> 0.1342 12 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3677 13 O2 2.1342 0.6813 0.5336 O.3 1 <0> -0.3462 14 O3 3.2055 -0.6510 -1.6629 O.3 1 <0> -0.5336 15 O4 -0.0550 0.8764 -2.3314 O.3 1 <0> -0.5386 16 O5 3.3283 2.0481 -1.5499 O.3 1 <0> -0.5280 17 H6 -0.5073 1.8022 0.9117 H 1 <0> 0.0807 18 H7 -0.5244 1.8118 -0.8783 H 1 <0> 0.1223 19 H8 3.5401 -1.4532 -1.2392 H 1 <0> 0.3821 20 H9 -0.4600 0.1469 -2.8202 H 1 <0> 0.3801 21 H10 3.6692 2.1448 -2.4496 H 1 <0> 0.3792 @BOND 1 1 12 1 2 1 2 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 14 19 1 21 15 20 1 22 16 21 1 @MOLECULE ZINC01583794 9 8 0 0 0 SMALL USER_CHARGES 3-fluoro-2-oxo-propanoic acid @ATOM 1 C1 -1.3375 3.5762 0.0278 C.3 1 <0> 0.0308 2 C2 -1.3171 2.0694 0.0195 C.2 1 <0> 0.2919 3 O1 -2.3548 1.4513 0.0211 O.2 1 <0> -0.4254 4 C3 -0.0162 1.3417 0.0094 C.2 1 <0> 0.4346 5 O2 1.0257 1.9623 0.0028 O.co2 1 <0> -0.6075 6 F1 -2.6627 4.0246 0.0366 F 1 <0> -0.2143 7 H1 -0.8668 3.9114 0.8439 H 1 <0> 0.0945 8 H2 -0.8329 3.9513 -0.8625 H 1 <0> 0.1074 9 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7120 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 9 1 @MOLECULE ZINC38600322 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0706 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1513 3 C2 -0.6687 1.6029 1.3177 C.3 1 <0> -0.1131 4 C3 0.1555 2.8535 1.6429 C.3 1 <0> -0.0824 5 H2 -0.1260 3.6755 0.9848 H 1 <0> 0.0742 6 C4 0.1300 3.3047 3.0915 C.3 1 <0> -0.0725 7 H3 0.4715 2.4985 3.7407 H 1 <0> 0.0841 8 C5 -1.2867 3.7321 3.4854 C.3 1 <0> -0.1129 9 C6 -1.2723 4.1948 4.9408 C.3 1 <0> -0.1164 10 C7 -0.3348 5.3946 5.1096 C.3 1 <0> -0.0635 11 H4 -0.7118 6.2387 4.5322 H 1 <0> 0.0772 12 C8 -0.3195 5.7557 6.6047 C.3 1 <0> -0.0570 13 C9 0.7811 6.7498 6.8609 C.2 1 <0> 0.1015 14 N1 0.9469 7.5483 7.9289 N.pl3 1 <0> -0.4550 15 N2 2.1133 8.3011 7.7279 N.2 1 <0> -0.3042 16 C10 2.6281 7.9599 6.5690 C.2 1 <0> 0.2661 17 C11 1.8045 6.9836 6.0018 C.2 1 <0> -0.2443 18 C12 1.9701 6.2850 4.6792 C.3 1 <0> -0.0284 19 C13 1.0755 5.0363 4.6366 C.3 1 <0> -0.0422 20 C14 1.0693 4.5117 3.2116 C.3 1 <0> -0.0666 21 H5 0.6967 5.3093 2.5689 H 1 <0> 0.0641 22 C15 2.4857 4.1700 2.7607 C.3 1 <0> -0.1191 23 C16 2.4973 3.5862 1.3380 C.3 1 <0> -0.1025 24 C17 1.5966 2.3716 1.3241 C.3 1 <0> -0.0475 25 C18 1.4349 1.6373 -0.0028 C.3 1 <0> 0.1372 26 C19 1.6243 2.6063 -1.1716 C.3 1 <0> -0.1743 27 H6 0.9096 3.4247 -1.0845 H 1 <0> 0.0660 28 H7 2.6382 3.0058 -1.1517 H 1 <0> 0.0651 29 H8 1.4599 2.0789 -2.1112 H 1 <0> 0.0552 30 O1 2.3732 0.5632 -0.0919 O.3 1 <0> -0.5542 31 C20 2.0664 1.3943 2.4035 C.3 1 <0> -0.1347 32 C21 1.6694 3.9638 5.5521 C.3 1 <0> -0.1482 33 O2 3.7626 8.4679 6.0174 O.3 1 <0> -0.4599 34 H9 -0.5610 1.4570 -0.8579 H 1 <0> 0.0677 35 H10 -1.7137 1.8628 1.1492 H 1 <0> 0.0652 36 H11 -0.5774 0.8632 2.1130 H 1 <0> 0.0696 37 H12 -1.6128 4.5512 2.8445 H 1 <0> 0.0623 38 H13 -1.9668 2.8872 3.3771 H 1 <0> 0.0649 39 H14 -2.2812 4.4808 5.2383 H 1 <0> 0.0627 40 H15 -0.9301 3.3776 5.5757 H 1 <0> 0.0659 41 H16 -1.2780 6.1933 6.8836 H 1 <0> 0.0819 42 H17 -0.1429 4.8565 7.1949 H 1 <0> 0.0902 43 H18 1.6758 6.9572 3.8732 H 1 <0> 0.0681 44 H19 3.0126 5.9943 4.5492 H 1 <0> 0.0727 45 H20 3.0937 5.0745 2.7797 H 1 <0> 0.0646 46 H21 2.9126 3.4405 3.4488 H 1 <0> 0.0707 47 H22 2.1158 4.3233 0.6315 H 1 <0> 0.0621 48 H23 3.5121 3.2985 1.0634 H 1 <0> 0.0647 49 H24 2.2906 0.0345 -0.8974 H 1 <0> 0.3724 50 H25 1.3967 0.5348 2.4316 H 1 <0> 0.0518 51 H26 3.0781 1.0593 2.1749 H 1 <0> 0.0582 52 H27 2.0589 1.8926 3.3729 H 1 <0> 0.0609 53 H28 1.0415 3.0733 5.5234 H 1 <0> 0.0587 54 H29 2.6737 3.7113 5.2120 H 1 <0> 0.0588 55 H30 1.7160 4.3428 6.5730 H 1 <0> 0.0533 56 H31 4.5658 7.9842 6.2542 H 1 <0> 0.3985 57 H32 0.3631 7.5956 8.7022 H 1 <0> 0.4429 @BOND 1 1 2 1 2 2 25 1 3 2 3 1 4 2 34 1 5 3 4 1 6 3 35 1 7 3 36 1 8 4 5 1 9 4 24 1 10 4 6 1 11 6 7 1 12 6 20 1 13 6 8 1 14 8 9 1 15 8 37 1 16 8 38 1 17 9 10 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 19 1 22 10 12 1 23 12 13 1 24 12 41 1 25 12 42 1 26 13 14 1 27 13 17 2 28 14 15 1 29 14 57 1 30 15 16 2 31 16 17 1 32 16 33 1 33 17 18 1 34 18 19 1 35 18 43 1 36 18 44 1 37 19 20 1 38 19 32 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 45 1 43 22 46 1 44 23 24 1 45 23 47 1 46 23 48 1 47 24 25 1 48 24 31 1 49 25 26 1 50 25 30 1 51 26 27 1 52 26 28 1 53 26 29 1 54 30 49 1 55 31 50 1 56 31 51 1 57 31 52 1 58 32 53 1 59 32 54 1 60 32 55 1 61 33 56 1 @MOLECULE ZINC00020259 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1796 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0061 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1507 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1378 5 H2 -1.9435 -0.1821 0.9097 H 1 <0> 0.1515 6 C4 -1.4129 -2.0405 0.0046 C.ar 1 <0> -0.1581 7 C5 -1.2013 -2.7224 -1.1791 C.ar 1 <0> -0.1522 8 C6 -1.1825 -4.1045 -1.1867 C.ar 1 <0> -0.1000 9 C7 -1.3749 -4.8049 -0.0105 C.ar 1 <0> -0.0996 10 C8 -1.5856 -4.1230 1.1733 C.ar 1 <0> -0.0992 11 C9 -1.6001 -2.7408 1.1817 C.ar 1 <0> -0.0948 12 O1 -2.1245 -0.0603 -1.1448 O.3 1 <0> -0.5276 13 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5149 14 C10 2.1002 -0.0703 -1.1590 C.3 1 <0> -0.0509 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0852 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0893 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1092 18 H6 -1.0510 -2.1752 -2.0981 H 1 <0> 0.1152 19 H7 -1.0179 -4.6373 -2.1117 H 1 <0> 0.1355 20 H8 -1.3610 -5.8848 -0.0166 H 1 <0> 0.1362 21 H9 -1.7363 -4.6702 2.0922 H 1 <0> 0.1371 22 H10 -1.7610 -2.2080 2.1072 H 1 <0> 0.1346 23 H11 -1.7251 -0.3356 -1.9813 H 1 <0> 0.3674 24 H12 0.6317 -1.4840 -1.2540 H 1 <0> 0.4272 25 H13 2.6104 -0.4218 -2.0558 H 1 <0> 0.1291 26 H14 2.1628 1.0167 -1.1079 H 1 <0> 0.1284 27 H15 2.5740 -0.5034 -0.2781 H 1 <0> 0.1258 28 H16 0.2511 -0.0769 -2.0221 H 1 <0> 0.4228 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 13 28 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE ZINC03870057 49 48 0 0 0 SMALL USER_CHARGES octadeca-9,12,15-trienoic acid @ATOM 1 C1 4.8393 7.8332 -6.9226 C.3 1 <0> -0.1482 2 C2 4.4205 6.3796 -7.1518 C.3 1 <0> -0.0973 3 C3 5.0622 5.5014 -6.1087 C.2 1 <0> -0.1618 4 C4 4.3200 4.7220 -5.3619 C.2 1 <0> -0.1509 5 C5 4.9617 3.8439 -4.3188 C.3 1 <0> -0.0634 6 C6 4.3350 4.1187 -2.9762 C.2 1 <0> -0.1572 7 C7 3.8161 3.1363 -2.2821 C.2 1 <0> -0.1473 8 C8 3.1894 3.4112 -0.9395 C.3 1 <0> -0.0623 9 C9 1.7756 2.8896 -0.9288 C.2 1 <0> -0.1615 10 C10 1.3951 2.0474 -0.0003 C.2 1 <0> -0.1497 11 C11 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0932 12 C12 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1149 13 C13 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1196 14 C14 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1193 15 C15 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1198 16 C16 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.0989 17 C17 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1583 18 C18 -4.2421 -6.1593 0.0095 C.2 1 <0> 0.4569 19 O1 -3.1877 -6.7491 -0.0037 O.co2 1 <0> -0.6425 20 H1 4.3751 8.4683 -7.6771 H 1 <0> 0.0551 21 H2 4.5174 8.1520 -5.9313 H 1 <0> 0.0545 22 H3 5.9237 7.9147 -6.9962 H 1 <0> 0.0543 23 H4 4.7423 6.0607 -8.1432 H 1 <0> 0.0696 24 H5 3.3360 6.2980 -7.0782 H 1 <0> 0.0650 25 H6 6.1340 5.5147 -5.9768 H 1 <0> 0.1074 26 H7 3.2481 4.7087 -5.4938 H 1 <0> 0.1086 27 H8 6.0297 4.0568 -4.2717 H 1 <0> 0.0733 28 H9 4.8112 2.7970 -4.5826 H 1 <0> 0.0754 29 H10 4.3138 5.1256 -2.5861 H 1 <0> 0.1078 30 H11 3.8373 2.1295 -2.6722 H 1 <0> 0.1096 31 H12 3.1817 4.4855 -0.7551 H 1 <0> 0.0725 32 H13 3.7663 2.9130 -0.1604 H 1 <0> 0.0743 33 H14 1.0760 3.2101 -1.6866 H 1 <0> 0.1077 34 H15 2.0947 1.7269 0.7575 H 1 <0> 0.1073 35 H16 -0.5459 1.8868 -0.8726 H 1 <0> 0.0645 36 H17 -0.5289 1.8773 0.9072 H 1 <0> 0.0703 37 H18 0.5123 -0.3556 -0.8948 H 1 <0> 0.0615 38 H19 0.5293 -0.3651 0.8851 H 1 <0> 0.0618 39 H20 -1.9435 -0.1821 0.9097 H 1 <0> 0.0597 40 H21 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0592 41 H22 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0598 42 H23 -0.8854 -2.4246 0.8875 H 1 <0> 0.0600 43 H24 -3.3581 -2.2415 0.9121 H 1 <0> 0.0555 44 H25 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0554 45 H26 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0584 46 H27 -2.3000 -4.4840 0.8900 H 1 <0> 0.0584 47 H28 -4.7728 -4.3010 0.9146 H 1 <0> 0.0612 48 H29 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0612 49 O2 -5.3953 -6.8462 0.0168 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 2 9 3 25 1 10 4 5 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 10 2 23 9 33 1 24 10 11 1 25 10 34 1 26 11 12 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 16 46 1 44 17 18 1 45 17 47 1 46 17 48 1 47 18 19 2 48 18 49 1 @MOLECULE ZINC12495043 62 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0966 1.2349 -0.1038 C.3 1 <0> -0.1181 2 C2 0.4266 -0.2338 -0.0315 C.2 1 <0> -0.1403 3 C3 0.6809 -0.7917 1.1261 C.2 1 <0> -0.1621 4 C4 0.5298 0.0052 2.3962 C.3 1 <0> -0.0893 5 C5 -0.4047 -0.7354 3.3549 C.3 1 <0> -0.0728 6 C6 -0.5559 0.0615 4.6249 C.2 1 <0> -0.1386 7 C7 -1.5684 0.8803 4.7678 C.2 1 <0> -0.1500 8 C8 -1.7719 1.6065 6.0725 C.3 1 <0> -0.0954 9 C9 -1.8720 3.1103 5.8091 C.3 1 <0> -0.0690 10 C10 -2.0755 3.8364 7.1138 C.2 1 <0> -0.1406 11 C11 -1.0466 4.3340 7.7539 C.2 1 <0> -0.1489 12 C12 -1.2326 4.9483 9.1174 C.3 1 <0> -0.0981 13 C13 -0.2761 4.2849 10.1104 C.3 1 <0> -0.0589 14 C14 -0.4621 4.8991 11.4739 C.2 1 <0> -0.1694 15 C15 -1.2604 4.3323 12.3443 C.2 1 <0> -0.1151 16 C16 -1.4463 4.9465 13.7078 C.3 1 <0> 0.1485 17 O1 -2.8361 4.9568 14.0401 O.3 1 <0> -0.7651 18 P1 -3.4014 5.5434 15.4287 P.3 1 <0> 2.2800 19 O2 -2.6922 4.8442 16.6099 O.2 1 <0> -1.1177 20 O3 -3.1323 7.0634 15.4933 O.3 1 <0> -1.1292 21 O4 -4.9863 5.2747 15.5193 O.3 1 <0> -1.0908 22 P2 -6.0622 5.3227 16.7161 P.3 1 <0> 2.2108 23 O5 -5.4270 4.7172 18.0139 O.2 1 <0> -1.1923 24 O6 -6.4799 6.8088 16.9835 O.3 1 <0> -1.2036 25 O7 -7.3265 4.4888 16.3154 O.3 1 <0> -1.2038 26 C17 0.2703 6.1654 11.8362 C.3 1 <0> -0.1166 27 C18 -3.4628 3.9902 7.6821 C.3 1 <0> -0.1226 28 C19 0.4578 -0.0834 5.7306 C.3 1 <0> -0.1212 29 C20 0.4641 -1.0605 -1.2909 C.3 1 <0> -0.1155 30 H1 0.8916 1.8097 0.3713 H 1 <0> 0.0653 31 H2 0.0047 1.5357 -1.1474 H 1 <0> 0.0572 32 H3 -0.8450 1.4215 0.4125 H 1 <0> 0.0674 33 H4 0.9989 -1.8229 1.1703 H 1 <0> 0.1063 34 H5 1.5059 0.1307 2.8647 H 1 <0> 0.0698 35 H6 0.1100 0.9838 2.1633 H 1 <0> 0.0718 36 H7 -1.3808 -0.8609 2.8863 H 1 <0> 0.0650 37 H8 0.0150 -1.7140 3.5878 H 1 <0> 0.0665 38 H9 -2.2573 1.0350 3.9506 H 1 <0> 0.1049 39 H10 -2.6915 1.2580 6.5427 H 1 <0> 0.0742 40 H11 -0.9283 1.4088 6.7338 H 1 <0> 0.0764 41 H12 -0.9524 3.4588 5.3389 H 1 <0> 0.0616 42 H13 -2.7156 3.3080 5.1478 H 1 <0> 0.0629 43 H14 -0.0650 4.3041 7.3045 H 1 <0> 0.1022 44 H15 -1.0206 6.0163 9.0668 H 1 <0> 0.0701 45 H16 -2.2606 4.7971 9.4469 H 1 <0> 0.0790 46 H17 -0.4881 3.2169 10.1610 H 1 <0> 0.0624 47 H18 0.7519 4.4361 9.7810 H 1 <0> 0.0590 48 H19 -1.7852 3.4248 12.0847 H 1 <0> 0.1104 49 H20 -0.9003 4.3611 14.4476 H 1 <0> 0.0573 50 H21 -1.0669 5.9683 13.7009 H 1 <0> 0.0556 51 H22 -0.3391 7.0277 11.5654 H 1 <0> 0.0650 52 H23 0.4632 6.1793 12.9089 H 1 <0> 0.0706 53 H24 1.2163 6.2052 11.2963 H 1 <0> 0.0507 54 H25 -3.6512 3.1930 8.4013 H 1 <0> 0.0692 55 H26 -3.5464 4.9561 8.1802 H 1 <0> 0.0713 56 H27 -4.1941 3.9325 6.8760 H 1 <0> 0.0557 57 H28 1.2083 0.7019 5.6408 H 1 <0> 0.0651 58 H29 -0.0424 0.0007 6.6954 H 1 <0> 0.0717 59 H30 0.9406 -1.0577 5.6554 H 1 <0> 0.0565 60 H31 1.4708 -1.0413 -1.7084 H 1 <0> 0.0626 61 H32 0.1865 -2.0887 -1.0589 H 1 <0> 0.0603 62 H33 -0.2380 -0.6495 -2.0164 H 1 <0> 0.0614 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 29 1 7 3 4 1 8 3 33 1 9 4 5 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 36 1 14 5 37 1 15 6 7 2 16 6 28 1 17 7 8 1 18 7 38 1 19 8 9 1 20 8 39 1 21 8 40 1 22 9 10 1 23 9 41 1 24 9 42 1 25 10 11 2 26 10 27 1 27 11 12 1 28 11 43 1 29 12 13 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 46 1 34 13 47 1 35 14 15 2 36 14 26 1 37 15 16 1 38 15 48 1 39 16 17 1 40 16 49 1 41 16 50 1 42 17 18 1 43 18 19 2 44 18 20 1 45 18 21 1 46 21 22 1 47 22 23 2 48 22 24 1 49 22 25 1 50 26 51 1 51 26 52 1 52 26 53 1 53 27 54 1 54 27 55 1 55 27 56 1 56 28 57 1 57 28 58 1 58 28 59 1 59 29 60 1 60 29 61 1 61 29 62 1 @MOLECULE ZINC04353080 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0326 1.5358 -0.2027 C.3 1 <0> 0.0471 2 C2 -0.0097 0.0098 -0.0940 C.3 1 <0> 0.0813 3 H1 0.5669 -0.4047 -0.9209 H 1 <0> 0.1256 4 C3 -1.4413 -0.5271 -0.1509 C.3 1 <0> 0.0455 5 H2 -1.8706 -0.3141 -1.1299 H 1 <0> 0.1256 6 C4 -1.4286 -2.0391 0.0824 C.3 1 <0> 0.0711 7 H3 -1.0068 -2.2517 1.0647 H 1 <0> 0.1459 8 C5 -2.8591 -2.5777 0.0142 C.3 1 <0> -0.0794 9 C6 -3.3958 -2.4022 -1.3829 C.2 1 <0> 0.3285 10 O1 -3.7451 -3.3661 -2.0211 O.2 1 <0> -0.4148 11 N1 -2.8624 -4.0043 0.3645 N.4 1 <0> -0.6236 12 O2 -0.6338 -2.6697 -0.9239 O.3 1 <0> -0.5321 13 O3 -2.2275 0.1045 0.8616 O.3 1 <0> -0.5424 14 O4 0.5928 -0.3706 1.1447 O.3 1 <0> -0.5396 15 O5 1.3071 2.0289 -0.2667 O.3 1 <0> -0.5637 16 H4 -0.5708 1.8278 -1.1044 H 1 <0> 0.0581 17 H5 -0.5326 1.9547 0.6706 H 1 <0> 0.0585 18 H6 -3.4682 -1.4144 -1.8135 H 1 <0> 0.1557 19 H7 -2.5303 -4.1192 1.3104 H 1 <0> 0.4426 20 H8 -0.9513 -2.5227 -1.8253 H 1 <0> 0.3884 21 H9 -1.9030 -0.0428 1.7605 H 1 <0> 0.3858 22 H10 0.1313 -0.0358 1.9257 H 1 <0> 0.3714 23 H11 1.3690 2.9913 -0.3369 H 1 <0> 0.3904 24 H12 -3.8013 -4.3664 0.2913 H 1 <0> 0.4424 25 H13 -3.4875 -2.0297 0.7164 H 1 <0> 0.1896 26 H14 -2.2577 -4.5072 -0.2676 H 1 <0> 0.4421 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 11 1 16 8 25 1 17 9 10 2 18 9 18 1 19 11 19 1 20 11 24 1 21 11 26 1 22 12 20 1 23 13 21 1 24 14 22 1 25 15 23 1 @MOLECULE ZINC00006364 16 16 0 0 0 SMALL USER_CHARGES 4-aminobenzene-1,2-diol @ATOM 1 C1 -1.2510 3.0369 0.0302 C.ar 1 <0> -0.1915 2 C2 -2.4568 3.7133 0.0333 C.ar 1 <0> -0.0794 3 C3 -3.6484 3.0075 0.0356 C.ar 1 <0> 0.0180 4 C4 -3.6330 1.6158 0.0280 C.ar 1 <0> 0.1302 5 C5 -2.4253 0.9383 0.0187 C.ar 1 <0> -0.2130 6 C6 -1.2322 1.6489 0.0169 C.ar 1 <0> 0.2250 7 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8754 8 O1 -4.8026 0.9222 0.0293 O.3 1 <0> -0.4894 9 O2 -4.8345 3.6748 0.0448 O.3 1 <0> -0.4875 10 H1 -0.3228 3.5890 0.0337 H 1 <0> 0.1281 11 H2 -2.4695 4.7932 0.0389 H 1 <0> 0.1336 12 H3 -2.4113 -0.1416 0.0131 H 1 <0> 0.1308 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.4001 14 H5 0.8223 1.4622 0.0021 H 1 <0> 0.4010 15 H6 -5.1369 0.7165 0.9131 H 1 <0> 0.3894 16 H7 -5.1731 3.8629 0.9308 H 1 <0> 0.3798 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE ZINC04353081 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0469 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0839 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1210 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0253 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1195 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0766 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1371 8 C5 -2.8590 -2.5777 0.0168 C.3 1 <0> -0.0794 9 C6 -2.8524 -4.0790 -0.1145 C.2 1 <0> 0.3472 10 O1 -3.3366 -4.7633 0.7547 O.2 1 <0> -0.4277 11 N1 -3.5059 -2.1996 1.2803 N.4 1 <0> -0.6237 12 O2 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.4990 13 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5497 14 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5214 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5623 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0575 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0544 18 H6 -2.4147 -4.5429 -0.9861 H 1 <0> 0.1595 19 H7 -3.5103 -1.1944 1.3683 H 1 <0> 0.4403 20 H8 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3838 21 H9 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3877 22 H10 0.0804 -0.1829 -2.0137 H 1 <0> 0.3676 23 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3906 24 H12 -4.4550 -2.5420 1.2880 H 1 <0> 0.4455 25 H13 -3.4091 -2.1424 -0.8175 H 1 <0> 0.1796 26 H14 -2.9967 -2.6025 2.0526 H 1 <0> 0.4393 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 11 1 16 8 25 1 17 9 10 2 18 9 18 1 19 11 19 1 20 11 24 1 21 11 26 1 22 12 20 1 23 13 21 1 24 14 22 1 25 15 23 1 @MOLECULE ZINC00896698 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1373 1.5249 -0.3559 C.3 1 <0> -0.0537 2 N1 -0.1036 0.0620 -0.2268 N.4 1 <0> -0.3875 3 C2 -1.4713 -0.4682 -0.3061 C.3 1 <0> -0.0472 4 C3 0.7059 -0.5070 -1.3126 C.3 1 <0> -0.0057 5 C4 2.1588 -0.0534 -1.1571 C.3 1 <0> -0.0442 6 H1 2.1967 1.0350 -1.1111 H 1 <0> 0.1073 7 C5 2.7320 -0.6300 0.1118 C.ar 1 <0> -0.1694 8 C6 2.6846 -1.9940 0.3330 C.ar 1 <0> -0.0555 9 C7 3.2089 -2.5250 1.4955 C.ar 1 <0> -0.1523 10 C8 3.7838 -1.6885 2.4412 C.ar 1 <0> 0.1489 11 C9 3.8306 -0.3203 2.2167 C.ar 1 <0> -0.2091 12 C10 3.3095 0.2053 1.0502 C.ar 1 <0> -0.0701 13 O1 4.2999 -2.2084 3.5859 O.3 1 <0> -0.3118 14 C11 4.8761 -1.2877 4.5145 C.3 1 <0> 0.0235 15 C12 2.9765 -0.5420 -2.3543 C.3 1 <0> 0.1523 16 C13 4.4538 -0.2116 -2.1319 C.3 1 <0> -0.1413 17 C14 5.2715 -0.7003 -3.3291 C.3 1 <0> -0.1258 18 C15 4.7794 -0.0058 -4.6005 C.3 1 <0> -0.1275 19 C16 3.3022 -0.3362 -4.8229 C.3 1 <0> -0.1247 20 C17 2.4844 0.1524 -3.6257 C.3 1 <0> -0.1501 21 O2 2.8203 -1.9557 -2.4928 O.3 1 <0> -0.5597 22 H2 0.8775 1.9183 -0.2970 H 1 <0> 0.1214 23 H3 -0.5765 1.7948 -1.3163 H 1 <0> 0.1235 24 H4 -0.7380 1.9470 0.4497 H 1 <0> 0.1248 25 H5 -1.9105 -0.1983 -1.2665 H 1 <0> 0.1223 26 H6 -1.4463 -1.5537 -0.2103 H 1 <0> 0.1235 27 H7 -2.0720 -0.0461 0.4996 H 1 <0> 0.1240 28 H8 0.6583 -1.5951 -1.2694 H 1 <0> 0.1408 29 H9 0.3189 -0.1642 -2.2722 H 1 <0> 0.1333 30 H10 2.2369 -2.6448 -0.4035 H 1 <0> 0.1428 31 H11 3.1710 -3.5905 1.6682 H 1 <0> 0.1367 32 H12 4.2776 0.3330 2.9514 H 1 <0> 0.1345 33 H13 3.3496 1.2699 0.8729 H 1 <0> 0.1261 34 H14 5.6995 -0.7570 4.0365 H 1 <0> 0.0602 35 H15 4.1188 -0.5716 4.8335 H 1 <0> 0.0589 36 H16 5.2495 -1.8322 5.3818 H 1 <0> 0.1082 37 H17 4.5730 0.8667 -2.0263 H 1 <0> 0.0718 38 H18 4.8044 -0.7063 -1.2261 H 1 <0> 0.0779 39 H19 6.3240 -0.4648 -3.1707 H 1 <0> 0.0723 40 H20 5.1523 -1.7786 -3.4347 H 1 <0> 0.0650 41 H21 4.8986 1.0725 -4.4949 H 1 <0> 0.0659 42 H22 5.3620 -0.3539 -5.4534 H 1 <0> 0.0703 43 H23 2.9515 0.1585 -5.7287 H 1 <0> 0.0729 44 H24 3.1829 -1.4145 -4.9285 H 1 <0> 0.0661 45 H25 1.4320 -0.0830 -3.7841 H 1 <0> 0.0688 46 H26 2.6036 1.2307 -3.5201 H 1 <0> 0.0762 47 H27 3.3122 -2.3351 -3.2338 H 1 <0> 0.3886 48 H28 0.3029 -0.1879 0.6623 H 1 <0> 0.4263 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 48 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 7 1 16 5 15 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 30 1 21 9 10 ar 22 9 31 1 23 10 11 ar 24 10 13 1 25 11 12 ar 26 11 32 1 27 12 33 1 28 13 14 1 29 14 34 1 30 14 35 1 31 14 36 1 32 15 20 1 33 15 16 1 34 15 21 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 1 39 17 39 1 40 17 40 1 41 18 19 1 42 18 41 1 43 18 42 1 44 19 20 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 @MOLECULE ZINC05854353 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1711 1.4910 0.0170 C.3 1 <0> -0.1226 2 C2 -0.0702 -0.0126 0.0070 C.2 1 <0> -0.1277 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1624 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> -0.0435 5 C5 -0.8640 -0.5621 3.3807 C.ar 1 <0> -0.1572 6 C6 -2.1866 -0.1311 3.3992 C.ar 1 <0> 0.1928 7 C7 -3.1072 -0.7055 4.2607 C.ar 1 <0> -0.1769 8 C8 -2.7168 -1.7248 5.1179 C.ar 1 <0> 0.1700 9 C9 -1.3817 -2.1672 5.0925 C.ar 1 <0> -0.2561 10 C10 -0.4556 -1.5812 4.2209 C.ar 1 <0> 0.2170 11 O1 0.8330 -2.0061 4.2050 O.3 1 <0> -0.4721 12 C11 -0.9983 -3.2647 5.9962 C.2 1 <0> 0.4337 13 O2 0.1679 -3.5576 6.1989 O.2 1 <0> -0.4357 14 C12 -2.1105 -3.9888 6.6424 C.2 1 <0> -0.2257 15 C13 -3.3535 -3.4454 6.5760 C.2 1 <0> 0.1225 16 O3 -3.6019 -2.2837 5.9662 O.3 1 <0> -0.2139 17 C14 -1.8772 -5.2744 7.3443 C.ar 1 <0> -0.0631 18 C15 -1.6581 -6.4398 6.6131 C.ar 1 <0> -0.0642 19 C16 -1.4409 -7.6342 7.2684 C.ar 1 <0> -0.1507 20 C17 -1.4404 -7.6789 8.6563 C.ar 1 <0> 0.1306 21 C18 -1.6583 -6.5231 9.3914 C.ar 1 <0> -0.1725 22 C19 -1.8709 -5.3190 8.7420 C.ar 1 <0> 0.1418 23 O4 -2.0783 -4.1847 9.4607 O.3 1 <0> -0.4886 24 O5 -1.2263 -8.8586 9.2961 O.3 1 <0> -0.4974 25 O6 -2.5796 0.8640 2.5638 O.3 1 <0> -0.4837 26 C20 -0.1887 -0.7672 -1.2921 C.3 1 <0> -0.1196 27 H1 0.7135 1.9113 0.4955 H 1 <0> 0.0659 28 H2 -0.2388 1.8574 -1.0074 H 1 <0> 0.0610 29 H3 -1.0609 1.7918 0.5700 H 1 <0> 0.0718 30 H4 0.2761 -1.7324 1.1115 H 1 <0> 0.1097 31 H5 1.1206 0.0392 2.8769 H 1 <0> 0.0835 32 H6 -0.1585 1.1176 2.2692 H 1 <0> 0.0913 33 H7 -4.1301 -0.3593 4.2654 H 1 <0> 0.1534 34 H8 1.4101 -1.5354 4.8218 H 1 <0> 0.4029 35 H9 -4.1750 -3.9749 7.0355 H 1 <0> 0.1978 36 H10 -1.6587 -6.4083 5.5336 H 1 <0> 0.1321 37 H11 -1.2712 -8.5370 6.7004 H 1 <0> 0.1362 38 H12 -1.6575 -6.5616 10.4707 H 1 <0> 0.1391 39 H13 -3.0075 -4.0147 9.6677 H 1 <0> 0.3906 40 H14 -0.2957 -9.0397 9.4862 H 1 <0> 0.3962 41 H15 -2.8971 0.5539 1.7046 H 1 <0> 0.4011 42 H16 -0.3434 -0.0622 -2.1089 H 1 <0> 0.0627 43 H17 0.7262 -1.3327 -1.4686 H 1 <0> 0.0653 44 H18 -1.0347 -1.4524 -1.2384 H 1 <0> 0.0649 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 26 1 7 3 4 1 8 3 30 1 9 4 5 1 10 4 31 1 11 4 32 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 25 1 16 7 8 ar 17 7 33 1 18 8 16 1 19 8 9 ar 20 9 10 ar 21 9 12 1 22 10 11 1 23 11 34 1 24 12 13 2 25 12 14 1 26 14 15 2 27 14 17 1 28 15 16 1 29 15 35 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 36 1 34 19 20 ar 35 19 37 1 36 20 21 ar 37 20 24 1 38 21 22 ar 39 21 38 1 40 22 23 1 41 23 39 1 42 24 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE ZINC00001219 28 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3865 0.0097 C.ar 1 <0> -0.1422 2 C2 1.1655 2.0945 0.0022 C.ar 1 <0> -0.0480 3 C3 2.3794 1.4136 -0.0130 C.ar 1 <0> -0.0767 4 C4 2.4032 0.0097 -0.0207 C.ar 1 <0> 0.0701 5 C5 1.2039 -0.6900 -0.0130 C.ar 1 <0> -0.1279 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1404 7 O1 -1.1687 -0.6946 0.0099 O.3 1 <0> -0.4888 8 O2 3.6933 -0.3914 -0.0352 O.3 1 <0> -0.1609 9 C7 4.5331 0.6547 -0.0376 C.2 1 <0> 0.1715 10 C8 3.7907 1.8325 -0.0242 C.2 1 <0> -0.2715 11 C9 4.4536 3.0786 -0.0243 C.2 1 <0> 0.5517 12 O3 3.7968 4.1038 -0.0126 O.2 1 <0> -0.4475 13 O4 5.7947 3.1560 -0.0366 O.3 1 <0> -0.2632 14 C10 6.5757 2.0537 -0.0500 C.ar 1 <0> 0.1830 15 C11 5.9969 0.7723 -0.0506 C.ar 1 <0> -0.1258 16 C12 6.8087 -0.3647 -0.0649 C.ar 1 <0> -0.0303 17 C13 8.1680 -0.2294 -0.0772 C.ar 1 <0> -0.1623 18 C14 8.7487 1.0359 -0.0750 C.ar 1 <0> 0.1780 19 C15 7.9577 2.1732 -0.0631 C.ar 1 <0> -0.1609 20 O5 10.1011 1.1562 -0.0864 O.3 1 <0> -0.4883 21 H1 -0.9598 1.9126 0.0260 H 1 <0> 0.1456 22 H2 1.1502 3.1743 0.0077 H 1 <0> 0.1457 23 H3 1.2089 -1.7699 -0.0192 H 1 <0> 0.1465 24 H4 -1.5162 -0.8897 -0.8712 H 1 <0> 0.3985 25 H5 6.3627 -1.3483 -0.0659 H 1 <0> 0.1498 26 H6 8.7954 -1.1085 -0.0882 H 1 <0> 0.1489 27 H7 8.4161 3.1511 -0.0619 H 1 <0> 0.1595 28 H8 10.4850 1.1962 -0.9731 H 1 <0> 0.4050 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 24 1 14 8 9 1 15 9 15 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 13 1 20 13 14 1 21 14 19 ar 22 14 15 ar 23 15 16 ar 24 16 17 ar 25 16 25 1 26 17 18 ar 27 17 26 1 28 18 19 ar 29 18 20 1 30 19 27 1 31 20 28 1 @MOLECULE ZINC00001217 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0889 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6186 3 C2 -1.1983 -0.8485 0.0031 C.3 1 <0> 0.1786 4 H1 -1.6242 -0.8973 1.0053 H 1 <0> 0.0940 5 C3 -0.7183 -2.2476 -0.4424 C.3 1 <0> -0.1242 6 C4 0.7699 -2.2185 -0.0238 C.3 1 <0> -0.1556 7 C5 1.1220 -0.7473 -0.0131 C.2 1 <0> 0.5168 8 O1 2.2505 -0.3031 -0.0153 O.2 1 <0> -0.5264 9 C6 -2.2157 -0.3100 -0.9694 C.ar 1 <0> -0.1536 10 C7 -3.5664 -0.3311 -0.6561 C.ar 1 <0> -0.0615 11 C8 -4.4663 0.1749 -1.5812 C.ar 1 <0> -0.1699 12 C9 -3.9907 0.6801 -2.7768 C.ar 1 <0> 0.1020 13 N2 -2.6990 0.6837 -3.0412 N.ar 1 <0> -0.4824 14 C10 -1.8140 0.2162 -2.1823 C.ar 1 <0> 0.1160 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0862 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0618 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0626 18 H5 -1.2575 -3.0323 0.0882 H 1 <0> 0.0970 19 H6 -0.8178 -2.3689 -1.5211 H 1 <0> 0.0860 20 H7 0.8957 -2.6520 0.9684 H 1 <0> 0.1088 21 H8 1.3819 -2.7491 -0.7532 H 1 <0> 0.1062 22 H9 -3.9091 -0.7326 0.2861 H 1 <0> 0.1379 23 H10 -5.5255 0.1741 -1.3707 H 1 <0> 0.1391 24 H11 -4.6853 1.0762 -3.5028 H 1 <0> 0.1584 25 H12 -0.7635 0.2407 -2.4319 H 1 <0> 0.1518 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 9 1 10 5 6 1 11 5 18 1 12 5 19 1 13 6 7 1 14 6 20 1 15 6 21 1 16 7 8 2 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 22 1 21 11 12 ar 22 11 23 1 23 12 13 ar 24 12 24 1 25 13 14 ar 26 14 25 1 @MOLECULE ZINC00896740 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1004 2 C2 1.1708 2.0869 0.0021 C.ar 1 <0> -0.0703 3 C3 2.3773 1.4131 -0.0135 C.ar 1 <0> -0.0961 4 C4 2.3974 0.0294 -0.0212 C.ar 1 <0> -0.0232 5 C5 1.2096 -0.6792 -0.0132 C.ar 1 <0> -0.0971 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0168 7 Cl1 -1.4893 -0.8926 0.0121 Cl 1 <0> -0.0380 8 Cl2 3.9130 -0.8168 -0.0414 Cl 1 <0> -0.0546 9 C7 3.6714 2.1853 -0.0227 C.3 1 <0> 0.1018 10 O1 3.3901 3.5863 -0.0128 O.3 1 <0> -0.3602 11 C8 4.5556 4.4132 -0.0205 C.3 1 <0> 0.1211 12 H1 5.3720 3.8950 0.4825 H 1 <0> 0.0990 13 C9 4.9569 4.7156 -1.4656 C.3 1 <0> 0.0723 14 N1 5.3585 3.4737 -2.1309 N.pl3 1 <0> -0.4122 15 C10 6.6206 2.9454 -2.1716 C.2 1 <0> 0.0243 16 C11 6.5424 1.8038 -2.8816 C.2 1 <0> 0.0093 17 N2 5.2674 1.6394 -3.2640 N.pl3 1 <0> -0.4746 18 C12 4.5515 2.6333 -2.8137 C.cat 1 <0> 0.2904 19 C13 4.2606 5.7038 0.6995 C.ar 1 <0> -0.1005 20 C14 2.9600 6.1639 0.7884 C.ar 1 <0> -0.0587 21 C15 2.6886 7.3473 1.4484 C.ar 1 <0> -0.1027 22 C16 3.7188 8.0723 2.0212 C.ar 1 <0> -0.0086 23 C17 5.0201 7.6123 1.9331 C.ar 1 <0> -0.0985 24 C18 5.2906 6.4250 1.2763 C.ar 1 <0> -0.0132 25 Cl3 6.9229 5.8437 1.1703 Cl 1 <0> -0.0508 26 Cl4 3.3778 9.5592 2.8499 Cl 1 <0> -0.0349 27 H2 -0.9592 1.9062 0.0260 H 1 <0> 0.1480 28 H3 1.1557 3.1667 0.0080 H 1 <0> 0.1529 29 H4 1.2248 -1.7590 -0.0191 H 1 <0> 0.1512 30 H5 4.2557 1.9258 0.8601 H 1 <0> 0.0836 31 H6 4.2377 1.9347 -0.9198 H 1 <0> 0.0506 32 H7 4.1099 5.1534 -1.9939 H 1 <0> 0.1372 33 H8 5.7910 5.4172 -1.4718 H 1 <0> 0.1376 34 H9 7.5085 3.3639 -1.7212 H 1 <0> 0.2241 35 H10 7.3626 1.1373 -3.1041 H 1 <0> 0.2266 36 H11 3.4900 2.7635 -2.9643 H 1 <0> 0.2586 37 H12 2.1557 5.5984 0.3415 H 1 <0> 0.1524 38 H13 1.6724 7.7066 1.5169 H 1 <0> 0.1499 39 H14 5.8245 8.1778 2.3799 H 1 <0> 0.1538 40 H15 4.9299 0.8970 -3.7893 H 1 <0> 0.4666 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 1 17 11 12 1 18 11 13 1 19 11 19 1 20 13 14 1 21 13 32 1 22 13 33 1 23 14 18 1 24 14 15 1 25 15 16 2 26 15 34 1 27 16 17 1 28 16 35 1 29 17 18 2 30 17 40 1 31 18 36 1 32 19 24 ar 33 19 20 ar 34 20 21 ar 35 20 37 1 36 21 22 ar 37 21 38 1 38 22 23 ar 39 22 26 1 40 23 24 ar 41 23 39 1 42 24 25 1 @MOLECULE ZINC03881403 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0071 1.5253 0.0248 C.3 1 <0> -0.1545 2 C2 0.0296 -0.0046 0.0170 C.3 1 <0> -0.0504 3 C3 -1.4064 -0.5373 0.0263 C.3 1 <0> -0.1078 4 C4 -2.1518 0.0106 1.2465 C.3 1 <0> -0.1722 5 C5 -1.3579 -0.3393 2.4861 C.2 1 <0> 0.3607 6 O1 -1.8807 -0.8942 3.4225 O.2 1 <0> -0.4581 7 C6 0.1089 0.0254 2.5183 C.3 1 <0> -0.1686 8 C7 0.7788 -0.5107 1.2507 C.3 1 <0> -0.0676 9 H1 0.7635 -1.6005 1.2649 H 1 <0> 0.0753 10 C8 2.2263 -0.0138 1.2176 C.3 1 <0> -0.1158 11 C9 2.9177 -0.5178 -0.0497 C.3 1 <0> -0.1139 12 C10 2.1759 0.0196 -1.2752 C.3 1 <0> -0.0748 13 H2 2.1805 1.1095 -1.2644 H 1 <0> 0.0876 14 C11 0.7307 -0.4990 -1.2502 C.3 1 <0> -0.0689 15 H3 0.7465 -1.5888 -1.2400 H 1 <0> 0.0690 16 C12 -0.0453 -0.0471 -2.4829 C.3 1 <0> -0.1214 17 C13 0.6750 -0.4555 -3.7791 C.3 1 <0> -0.0976 18 C14 2.0637 0.1497 -3.7343 C.3 1 <0> -0.1247 19 C15 2.8281 -0.4888 -2.5480 C.3 1 <0> -0.0792 20 H4 2.7667 -1.5758 -2.6008 H 1 <0> 0.0814 21 C16 4.2580 0.0035 -2.8049 C.3 1 <0> -0.1113 22 C17 4.3871 -0.1288 -4.3471 C.3 1 <0> -0.1825 23 C18 2.9585 -0.1145 -4.9088 C.2 1 <0> 0.3783 24 O2 2.6240 -0.2563 -6.0604 O.2 1 <0> -0.4383 25 C19 1.9599 1.6575 -3.4958 C.3 1 <0> -0.1435 26 H5 1.0292 1.9037 0.0095 H 1 <0> 0.0644 27 H6 -0.5269 1.8853 -0.8545 H 1 <0> 0.0611 28 H7 -0.4969 1.8767 0.9252 H 1 <0> 0.0582 29 H8 -1.9168 -0.2201 -0.8831 H 1 <0> 0.0808 30 H9 -1.3889 -1.6262 0.0707 H 1 <0> 0.0672 31 H10 -2.2456 1.0934 1.1639 H 1 <0> 0.1007 32 H11 -3.1422 -0.4409 1.3051 H 1 <0> 0.0874 33 H12 0.2151 1.1096 2.5554 H 1 <0> 0.1010 34 H13 0.5770 -0.4199 3.3962 H 1 <0> 0.0878 35 H14 2.2355 1.0761 1.2264 H 1 <0> 0.0686 36 H15 2.7576 -0.3869 2.0931 H 1 <0> 0.0647 37 H16 3.9495 -0.1667 -0.0658 H 1 <0> 0.0666 38 H17 2.9028 -1.6076 -0.0639 H 1 <0> 0.0629 39 H18 -1.0360 -0.5013 -2.4671 H 1 <0> 0.0680 40 H19 -0.1509 1.0375 -2.4601 H 1 <0> 0.0725 41 H20 0.7457 -1.5416 -3.8374 H 1 <0> 0.0654 42 H21 0.1311 -0.0716 -4.6422 H 1 <0> 0.0701 43 H22 4.3714 1.0422 -2.4946 H 1 <0> 0.0782 44 H23 4.9835 -0.6341 -2.2997 H 1 <0> 0.0774 45 H24 4.9702 0.7015 -4.7454 H 1 <0> 0.0986 46 H25 4.8627 -1.0758 -4.6020 H 1 <0> 0.0947 47 H26 1.3708 1.8436 -2.5979 H 1 <0> 0.0821 48 H27 2.9588 2.0747 -3.3681 H 1 <0> 0.0627 49 H28 1.4763 2.1283 -4.3517 H 1 <0> 0.0578 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC26671872 76 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8789 1.3635 -0.0314 C.3 1 <0> -0.1155 2 C2 -0.7620 -0.1386 -0.0616 C.ar 1 <0> -0.0513 3 C3 -0.5324 -0.9283 -1.2058 C.ar 1 <0> 0.1104 4 C4 -0.3865 -0.4110 -2.4863 C.ar 1 <0> 0.0075 5 C5 -0.1482 -1.2044 -3.6104 C.ar 1 <0> 0.0734 6 N1 -0.0122 -2.5288 -3.6748 N.ar 1 <0> -0.5454 7 C6 0.2217 -2.9095 -4.9311 C.ar 1 <0> 0.1586 8 C7 0.4281 -4.2152 -5.3968 C.ar 1 <0> -0.0948 9 C8 0.3886 -5.3276 -4.5758 C.ar 1 <0> 0.1605 10 C9 0.5898 -6.6580 -5.0361 C.ar 1 <0> -0.0396 11 C10 0.4688 -7.4976 -3.9428 C.ar 1 <0> -0.0517 12 C11 0.1999 -6.7007 -2.8177 C.ar 1 <0> 0.1518 13 N2 0.1585 -5.3847 -3.2206 N.pl3 1 <0> -0.6161 14 H1 -0.0057 -4.6226 -2.6433 H 1 <0> 0.3858 15 C12 0.0117 -7.2181 -1.5421 C.ar 1 <0> -0.0739 16 C13 -0.2444 -6.4275 -0.4189 C.ar 1 <0> 0.1668 17 N3 -0.3459 -5.0990 -0.3562 N.ar 1 <0> -0.5475 18 C14 -0.5835 -4.7137 0.8980 C.ar 1 <0> 0.0936 19 C15 -0.7439 -3.4080 1.3762 C.ar 1 <0> 0.0224 20 C16 -0.6947 -2.2912 0.5534 C.ar 1 <0> 0.1233 21 C17 -0.8536 -0.9682 1.0108 C.ar 1 <0> -0.0156 22 C18 -1.0858 -0.5469 2.4389 C.3 1 <0> -0.0646 23 C19 -2.5891 -0.5071 2.7210 C.3 1 <0> -0.1778 24 C20 -2.8212 -0.0858 4.1491 C.2 1 <0> 0.4897 25 O1 -1.8723 0.1598 4.8742 O.co2 1 <0> -0.6817 26 O2 -3.9580 0.0094 4.5795 O.co2 1 <0> -0.6860 27 N4 -0.4888 -2.2450 -0.8076 N.pl3 1 <0> -0.5961 28 H2 -0.3386 -3.0091 -1.3860 H 1 <0> 0.3821 29 C21 -0.6575 -5.9119 1.7449 C.2 1 <0> 0.0046 30 C22 -0.4495 -6.9704 0.9325 C.2 1 <0> -0.0912 31 C23 -0.4318 -8.4234 1.3323 C.3 1 <0> -0.1026 32 C24 -0.9139 -5.9518 3.2294 C.3 1 <0> -0.0625 33 C25 0.4042 -5.7522 3.9802 C.3 1 <0> -0.1774 34 C26 0.1477 -5.7921 5.4647 C.2 1 <0> 0.4903 35 O3 -0.9844 -5.9642 5.8833 O.co2 1 <0> -0.6824 36 O4 1.0723 -5.6523 6.2471 O.co2 1 <0> -0.6853 37 C27 0.6013 -8.9987 -3.9567 C.3 1 <0> -0.1120 38 C28 0.8741 -7.0676 -6.4234 C.2 1 <0> -0.1254 39 C29 0.1131 -6.6215 -7.4171 C.2 1 <0> -0.1368 40 C30 0.2339 -1.7699 -5.7780 C.2 1 <0> -0.0885 41 C31 0.0053 -0.6801 -4.9868 C.2 1 <0> 0.0055 42 C32 -0.0724 0.7276 -5.4148 C.2 1 <0> -0.1471 43 C33 -0.9045 1.0810 -6.3893 C.2 1 <0> -0.1105 44 C34 0.4570 -1.7639 -7.2684 C.3 1 <0> -0.1047 45 H3 0.1074 1.8017 0.1214 H 1 <0> 0.1017 46 H4 -1.2900 1.7150 -0.9777 H 1 <0> 0.0839 47 H5 -1.5386 1.6603 0.7839 H 1 <0> 0.1061 48 H6 -0.4632 0.6677 -2.6208 H 1 <0> 0.2059 49 H7 0.6292 -4.3629 -6.4572 H 1 <0> 0.1985 50 H8 0.0676 -8.2992 -1.4107 H 1 <0> 0.2059 51 H9 -0.9162 -3.2625 2.4412 H 1 <0> 0.2209 52 H10 -0.6089 -1.2609 3.1104 H 1 <0> 0.0995 53 H11 -0.6597 0.4434 2.5994 H 1 <0> 0.1081 54 H12 -3.0659 0.2068 2.0495 H 1 <0> 0.0641 55 H13 -3.0152 -1.4974 2.5605 H 1 <0> 0.0601 56 H14 -0.2391 -9.0395 0.4540 H 1 <0> 0.0776 57 H15 0.3532 -8.5875 2.0705 H 1 <0> 0.1019 58 H16 -1.3965 -8.6940 1.7614 H 1 <0> 0.1011 59 H17 -1.6097 -5.1574 3.4994 H 1 <0> 0.1014 60 H18 -1.3426 -6.9172 3.4982 H 1 <0> 0.1089 61 H19 1.1000 -6.5466 3.7102 H 1 <0> 0.0643 62 H20 0.8329 -4.7868 3.7114 H 1 <0> 0.0601 63 H21 1.6414 -9.2733 -3.7810 H 1 <0> 0.1005 64 H22 -0.0246 -9.4260 -3.1733 H 1 <0> 0.0887 65 H23 0.2829 -9.3826 -4.9260 H 1 <0> 0.0958 66 H24 1.7010 -7.7302 -6.6321 H 1 <0> 0.1479 67 H25 -0.7139 -5.9589 -7.2084 H 1 <0> 0.1035 68 H26 0.3214 -6.9216 -8.4334 H 1 <0> 0.1271 69 H27 0.5467 1.4723 -4.9368 H 1 <0> 0.1458 70 H28 -1.5960 0.3587 -6.7973 H 1 <0> 0.1068 71 H29 -0.8890 2.0904 -6.7730 H 1 <0> 0.1269 72 H30 -0.5005 -1.8643 -7.7795 H 1 <0> 0.0933 73 H31 0.9286 -0.8259 -7.5614 H 1 <0> 0.0942 74 H32 1.1042 -2.5970 -7.5423 H 1 <0> 0.0836 75 H33 -0.2591 -4.4995 -1.1138 H 1 <0> 0.3855 76 H34 -0.0741 -3.1298 -2.9160 H 1 <0> 0.3884 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 21 ar 6 2 3 ar 7 3 27 1 8 3 4 ar 9 4 5 ar 10 4 48 1 11 5 41 1 12 5 6 ar 13 6 7 ar 14 6 76 1 15 7 8 ar 16 7 40 1 17 8 9 ar 18 8 49 1 19 9 13 1 20 9 10 ar 21 10 11 ar 22 10 38 1 23 11 12 ar 24 11 37 1 25 12 13 1 26 12 15 ar 27 13 14 1 28 15 16 ar 29 15 50 1 30 16 30 1 31 16 17 ar 32 17 18 ar 33 17 75 1 34 18 19 ar 35 18 29 1 36 19 20 ar 37 19 51 1 38 20 21 ar 39 20 27 1 40 21 22 1 41 22 23 1 42 22 52 1 43 22 53 1 44 23 24 1 45 23 54 1 46 23 55 1 47 24 25 2 48 24 26 1 49 27 28 1 50 29 30 2 51 29 32 1 52 30 31 1 53 31 56 1 54 31 57 1 55 31 58 1 56 32 33 1 57 32 59 1 58 32 60 1 59 33 34 1 60 33 61 1 61 33 62 1 62 34 35 2 63 34 36 1 64 37 63 1 65 37 64 1 66 37 65 1 67 38 39 2 68 38 66 1 69 39 67 1 70 39 68 1 71 40 41 2 72 40 44 1 73 41 42 1 74 42 43 2 75 42 69 1 76 43 70 1 77 43 71 1 78 44 72 1 79 44 73 1 80 44 74 1 @MOLECULE ZINC00006220 30 30 0 0 0 SMALL USER_CHARGES 3-oxo-N-[(3R)-2-oxotetrahydrofuran-3-yl]hexanamide @ATOM 1 C1 6.2658 0.8906 -0.0530 C.3 1 <0> -0.1535 2 C2 4.8304 0.3610 -0.0421 C.3 1 <0> -0.1200 3 C3 3.8527 1.5378 -0.0265 C.3 1 <0> -0.1573 4 C4 2.4389 1.0162 -0.0158 C.2 1 <0> 0.3442 5 O1 2.2344 -0.1739 -0.0202 O.2 1 <0> -0.4007 6 C5 1.2803 1.9798 0.0005 C.3 1 <0> -0.1833 7 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5062 8 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4807 9 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.7201 10 C7 -2.4492 1.1169 0.0197 C.3 1 <0> 0.0884 11 H1 -2.3531 0.2140 -0.5833 H 1 <0> 0.1312 12 C8 -3.6016 1.9995 -0.5092 C.3 1 <0> -0.1618 13 C9 -4.7194 1.7282 0.5234 C.3 1 <0> 0.0535 14 O3 -4.0073 1.3671 1.7438 O.3 1 <0> -0.3450 15 C10 -2.8502 0.7643 1.4357 C.2 1 <0> 0.4646 16 O4 -2.2215 0.0470 2.1775 O.2 1 <0> -0.4273 17 H2 6.4373 1.4937 0.8387 H 1 <0> 0.0554 18 H3 6.9623 0.0523 -0.0641 H 1 <0> 0.0585 19 H4 6.4203 1.5032 -0.9412 H 1 <0> 0.0548 20 H5 4.6758 -0.2516 0.8461 H 1 <0> 0.0692 21 H6 4.6588 -0.2420 -0.9338 H 1 <0> 0.0684 22 H7 3.9945 2.0998 -0.8414 H 1 <0> 0.0890 23 H8 4.0242 2.1409 0.8652 H 1 <0> 0.0984 24 H9 1.3176 2.5598 -0.8133 H 1 <0> 0.1144 25 H10 1.3381 2.6024 0.8933 H 1 <0> 0.1279 26 H11 -1.2037 2.8365 0.0232 H 1 <0> 0.4064 27 H12 -3.3175 3.0518 -0.5063 H 1 <0> 0.0989 28 H13 -3.9082 1.6817 -1.5057 H 1 <0> 0.1101 29 H14 -5.3509 0.9036 0.1929 H 1 <0> 0.0926 30 H15 -5.3166 2.6260 0.6827 H 1 <0> 0.1175 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 24 1 15 6 25 1 16 7 8 2 17 7 9 am 18 9 10 1 19 9 26 1 20 10 11 1 21 10 15 1 22 10 12 1 23 12 13 1 24 12 27 1 25 12 28 1 26 13 14 1 27 13 29 1 28 13 30 1 29 14 15 1 30 15 16 2 @MOLECULE ZINC62227553 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0793 1.5221 -0.7923 C.3 1 <0> -0.1683 2 C2 1.0997 0.0152 -0.8006 C.2 1 <0> 0.5177 3 O1 2.1056 -0.5794 -0.4760 O.2 1 <0> -0.5474 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6820 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1322 6 H1 0.6927 -2.4959 -0.3982 H 1 <0> 0.1002 7 C4 0.5047 -2.6343 -2.5420 C.3 1 <0> 0.0985 8 H2 0.5669 -3.7225 -2.5322 H 1 <0> 0.0746 9 C5 -0.4893 -2.1876 -3.6184 C.3 1 <0> 0.0492 10 H3 -0.1815 -2.5846 -4.5858 H 1 <0> 0.0705 11 C6 -1.8820 -2.7178 -3.2676 C.3 1 <0> 0.0661 12 H4 -1.8658 -3.8077 -3.2642 H 1 <0> 0.0756 13 O2 -2.2591 -2.2428 -1.9737 O.3 1 <0> -0.3532 14 C7 -1.3921 -2.6687 -0.9188 C.3 1 <0> 0.2634 15 H5 -1.3694 -3.7579 -0.8847 H 1 <0> 0.0420 16 N2 -1.8850 -2.1483 0.3635 N.3 1 <0> -0.8325 17 C8 -2.8919 -2.2259 -4.3064 C.3 1 <0> 0.0824 18 O3 -4.1679 -2.8142 -4.0461 O.3 1 <0> -0.5622 19 O4 -0.5211 -0.7601 -3.6763 O.3 1 <0> -0.5324 20 O5 1.7936 -2.0843 -2.8213 O.3 1 <0> -0.5272 21 H6 1.3951 1.8951 -1.7666 H 1 <0> 0.0893 22 H7 0.0685 1.8706 -0.5801 H 1 <0> 0.0756 23 H8 1.7593 1.8904 -0.0243 H 1 <0> 0.0872 24 H9 -0.8045 -0.1960 -1.4285 H 1 <0> 0.4080 25 H10 -2.8161 -2.4856 0.5567 H 1 <0> 0.3558 26 H11 -1.2531 -2.3807 1.1150 H 1 <0> 0.3626 27 H12 -2.9735 -1.1405 -4.2481 H 1 <0> 0.0600 28 H13 -2.5564 -2.5119 -5.3032 H 1 <0> 0.0643 29 H14 -4.8586 -2.5462 -4.6675 H 1 <0> 0.3848 30 H15 -1.1311 -0.4068 -4.3382 H 1 <0> 0.3715 31 H16 2.1622 -2.3583 -3.6723 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 16 26 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 29 1 30 19 30 1 31 20 31 1 @MOLECULE ZINC00090931 14 14 0 0 0 SMALL USER_CHARGES 2-iodobenzoic acid @ATOM 1 C1 0.1194 5.1919 0.0289 C.ar 1 <0> -0.1269 2 C2 1.3455 5.8342 0.0206 C.ar 1 <0> -0.1262 3 C3 2.5178 5.1006 0.0055 C.ar 1 <0> -0.1022 4 C4 2.4721 3.7208 -0.0016 C.ar 1 <0> -0.0897 5 C5 1.2381 3.0664 0.0067 C.ar 1 <0> -0.0950 6 C6 0.0586 3.8143 0.0162 C.ar 1 <0> -0.0767 7 C7 1.1808 1.5907 -0.0007 C.2 1 <0> 0.4758 8 O1 2.2084 0.9430 -0.0140 O.co2 1 <0> -0.5868 9 I1 4.2491 2.6113 -0.0253 I 1 <0> -0.0176 10 H1 -0.7920 5.7712 0.0407 H 1 <0> 0.1200 11 H2 1.3869 6.9134 0.0257 H 1 <0> 0.1201 12 H3 3.4711 5.6082 -0.0013 H 1 <0> 0.1212 13 H4 -0.8989 3.3148 0.0178 H 1 <0> 0.1341 14 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7502 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 7 8 2 14 7 14 1 @MOLECULE ZINC62227557 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0969 1.5226 -0.8512 C.3 1 <0> -0.1691 2 C2 1.1173 0.0158 -0.8594 C.2 1 <0> 0.5136 3 O1 2.1391 -0.5783 -0.5877 O.2 1 <0> -0.5589 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6821 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1357 6 H1 0.6927 -2.4959 -0.3982 H 1 <0> 0.1012 7 C4 0.5047 -2.6343 -2.5420 C.3 1 <0> 0.0978 8 H2 1.4872 -2.2135 -2.7557 H 1 <0> 0.0803 9 C5 -0.4893 -2.1876 -3.6184 C.3 1 <0> 0.0503 10 H3 -0.1815 -2.5846 -4.5858 H 1 <0> 0.0712 11 C6 -1.8820 -2.7178 -3.2676 C.3 1 <0> 0.0702 12 H4 -1.8658 -3.8077 -3.2642 H 1 <0> 0.0805 13 O2 -2.2591 -2.2428 -1.9737 O.3 1 <0> -0.3561 14 C7 -1.3921 -2.6687 -0.9188 C.3 1 <0> 0.2645 15 H5 -1.3694 -3.7579 -0.8847 H 1 <0> 0.0505 16 N2 -1.8850 -2.1483 0.3635 N.3 1 <0> -0.8368 17 C8 -2.8919 -2.2259 -4.3064 C.3 1 <0> 0.0812 18 O3 -4.1679 -2.8142 -4.0461 O.3 1 <0> -0.5612 19 O4 -0.5211 -0.7601 -3.6763 O.3 1 <0> -0.5415 20 O5 0.5882 -4.0608 -2.5285 O.3 1 <0> -0.5525 21 H6 1.3610 1.8950 -1.8409 H 1 <0> 0.0925 22 H7 0.0986 1.8710 -0.5863 H 1 <0> 0.0799 23 H8 1.8163 1.8917 -0.1202 H 1 <0> 0.0907 24 H9 -0.8172 -0.1964 -1.3861 H 1 <0> 0.4135 25 H10 -2.8161 -2.4856 0.5567 H 1 <0> 0.3543 26 H11 -1.2531 -2.3807 1.1150 H 1 <0> 0.3612 27 H12 -2.9735 -1.1405 -4.2481 H 1 <0> 0.0583 28 H13 -2.5564 -2.5119 -5.3032 H 1 <0> 0.0631 29 H14 -4.8586 -2.5462 -4.6675 H 1 <0> 0.3839 30 H15 -1.1311 -0.4068 -4.3382 H 1 <0> 0.3781 31 H16 0.8895 -4.4451 -3.3631 H 1 <0> 0.3861 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 16 26 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 29 1 30 19 30 1 31 20 31 1 @MOLECULE ZINC00020255 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1564 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0145 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0776 4 C4 -0.0298 -0.1295 2.4784 C.ar 1 <0> -0.1017 5 C5 0.2190 1.0795 3.1012 C.ar 1 <0> -0.0963 6 C6 -0.4863 1.4340 4.2360 C.ar 1 <0> -0.1204 7 C7 -1.4456 0.5771 4.7514 C.ar 1 <0> 0.0865 8 C8 -1.6964 -0.6395 4.1243 C.ar 1 <0> 0.0904 9 C9 -0.9891 -0.9866 2.9844 C.ar 1 <0> -0.1557 10 O1 -2.6368 -1.4839 4.6263 O.3 1 <0> -0.4835 11 O2 -2.1401 0.9241 5.8680 O.3 1 <0> -0.4852 12 C10 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4989 13 O3 1.8687 -0.1786 -1.4402 O.co2 1 <0> -0.6290 14 O4 0.1168 -1.1947 -2.0386 O.co2 1 <0> -0.6712 15 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6116 16 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1051 17 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0731 18 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0685 19 H4 0.8346 -1.5958 1.1912 H 1 <0> 0.0931 20 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1214 21 H6 0.9664 1.7483 2.7005 H 1 <0> 0.1396 22 H7 -0.2895 2.3787 4.7211 H 1 <0> 0.1405 23 H8 -1.1845 -1.9286 2.4936 H 1 <0> 0.1352 24 H9 -3.5239 -1.3421 4.2685 H 1 <0> 0.3895 25 H10 -2.9561 1.4108 5.6882 H 1 <0> 0.3913 26 H11 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4317 27 H12 -1.3624 -1.5214 0.0069 H 1 <0> 0.4301 28 H13 -1.8484 -0.1871 0.8426 H 1 <0> 0.4083 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 15 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 21 1 15 6 7 ar 16 6 22 1 17 7 8 ar 18 7 11 1 19 8 9 ar 20 8 10 1 21 9 23 1 22 10 24 1 23 11 25 1 24 12 13 2 25 12 14 1 26 15 26 1 27 15 27 1 28 15 28 1 @MOLECULE ZINC00897288 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0754 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2434 3 C3 0.0078 -0.7942 -1.0965 C.2 1 <0> 0.0551 4 N1 0.0272 -2.0776 -0.6800 N.pl3 1 <0> -0.4786 5 H1 0.0355 -2.8625 -1.2499 H 1 <0> 0.4399 6 N2 0.0335 -2.0762 0.7208 N.2 1 <0> -0.2960 7 C4 0.0245 -0.8330 1.1284 C.2 1 <0> 0.0516 8 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0616 9 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0608 10 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0641 11 H5 -0.0014 -0.4578 -2.1228 H 1 <0> 0.1764 12 H6 0.0302 -0.5037 2.1570 H 1 <0> 0.1839 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 11 1 9 4 5 1 10 4 6 1 11 6 7 2 12 7 12 1 @MOLECULE ZINC62227560 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1737 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4990 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5156 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.7270 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1343 6 H1 -0.5563 -2.5132 -0.3318 H 1 <0> 0.1242 7 C4 -0.5928 -2.6495 -2.4836 C.3 1 <0> 0.1041 8 H2 -1.6393 -2.3494 -2.5382 H 1 <0> 0.0832 9 C5 -0.4958 -4.1779 -2.5147 C.3 1 <0> 0.0508 10 H3 -0.8794 -4.5480 -3.4655 H 1 <0> 0.0766 11 C6 0.9699 -4.5917 -2.3585 C.3 1 <0> 0.0678 12 H4 1.5479 -4.2064 -3.1984 H 1 <0> 0.0803 13 O2 1.4871 -4.0564 -1.1386 O.3 1 <0> -0.3523 14 C7 1.4655 -2.6291 -1.0707 C.3 1 <0> 0.2656 15 H5 2.0509 -2.2181 -1.8932 H 1 <0> 0.0337 16 N2 2.0403 -2.1893 0.2076 N.3 1 <0> -0.8274 17 C8 1.0687 -6.1182 -2.3285 C.3 1 <0> 0.0800 18 O3 2.4438 -6.5060 -2.3000 O.3 1 <0> -0.5609 19 O4 -1.2651 -4.7271 -1.4431 O.3 1 <0> -0.5449 20 O5 0.1203 -2.1008 -3.5938 O.3 1 <0> -0.5545 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0938 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0795 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0959 24 H9 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4059 25 H10 2.9949 -2.5023 0.3016 H 1 <0> 0.3462 26 H11 1.9770 -1.1872 0.3069 H 1 <0> 0.3572 27 H12 0.5657 -6.4975 -1.4391 H 1 <0> 0.0594 28 H13 0.5933 -6.5306 -3.2185 H 1 <0> 0.0636 29 H14 2.5822 -7.4629 -2.2801 H 1 <0> 0.3839 30 H15 -1.2489 -5.6931 -1.4020 H 1 <0> 0.3839 31 H16 -0.2149 -2.3842 -4.4554 H 1 <0> 0.3872 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 16 26 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 29 1 30 19 30 1 31 20 31 1 @MOLECULE ZINC04403394 23 22 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxyhexanal @ATOM 1 C1 -4.3635 1.0403 -2.4493 C.3 1 <0> -0.1848 2 C2 -2.9281 1.5699 -2.4602 C.3 1 <0> 0.0751 3 H1 -2.9429 2.6598 -2.4542 H 1 <0> 0.0537 4 C3 -2.1881 1.0631 -1.2207 C.3 1 <0> 0.0895 5 H2 -2.1733 -0.0268 -1.2266 H 1 <0> 0.1085 6 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0583 7 H3 -0.7675 2.6825 -1.2255 H 1 <0> 0.1013 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0243 9 H4 0.0008 0.0859 0.0024 H 1 <0> 0.1163 10 C6 1.4011 1.6074 -0.0027 C.2 1 <0> 0.3156 11 O1 1.7952 2.3021 0.9030 O.2 1 <0> -0.4447 12 O2 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5221 13 O3 -0.0838 1.1318 -2.4072 O.3 1 <0> -0.5281 14 O4 -2.8569 1.5239 -0.0449 O.3 1 <0> -0.5275 15 O5 -2.2592 1.1091 -3.6359 O.3 1 <0> -0.5494 16 H5 -4.8736 1.3918 -1.5525 H 1 <0> 0.0725 17 H6 -4.8906 1.4014 -3.3324 H 1 <0> 0.0588 18 H7 -4.3487 -0.0496 -2.4553 H 1 <0> 0.0641 19 H8 2.0618 1.3600 -0.8204 H 1 <0> 0.1080 20 H9 -0.7322 2.5097 1.2555 H 1 <0> 0.3771 21 H10 -0.0332 0.1688 -2.4790 H 1 <0> 0.3811 22 H11 -2.9076 2.4869 0.0268 H 1 <0> 0.3729 23 H12 -2.6745 1.3933 -4.4616 H 1 <0> 0.3794 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 @MOLECULE ZINC05978187 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 7.7055 1.1411 -3.4692 C.3 1 <0> -0.1535 2 C2 6.8677 0.6616 -2.2821 C.3 1 <0> -0.1267 3 C3 5.4856 1.3155 -2.3360 C.3 1 <0> -0.1199 4 C4 4.6479 0.8361 -1.1489 C.3 1 <0> -0.1188 5 C5 3.2657 1.4900 -1.2028 C.3 1 <0> -0.1442 6 C6 2.4280 1.0105 -0.0157 C.3 1 <0> 0.1343 7 H1 2.9660 1.2072 0.9117 H 1 <0> 0.1089 8 C7 1.1129 1.7462 0.0008 C.2 1 <0> -0.1881 9 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1373 10 C9 -1.3278 1.8115 0.0182 C.3 1 <0> -0.0491 11 H2 -1.1553 2.8877 0.0107 H 1 <0> 0.0947 12 C10 -2.1762 1.4006 -1.2045 C.3 1 <0> 0.1110 13 H3 -1.5404 1.0038 -1.9960 H 1 <0> 0.0776 14 C11 -3.1091 0.2945 -0.6470 C.3 1 <0> -0.2098 15 C12 -3.4404 0.8005 0.7528 C.2 1 <0> 0.3840 16 O1 -4.4982 0.7289 1.3311 O.2 1 <0> -0.4284 17 C13 -2.1472 1.4148 1.2592 C.3 1 <0> -0.1325 18 H4 -2.3278 2.2275 1.8131 H 1 <0> 0.0903 19 C14 -1.3728 0.3913 2.0922 C.3 1 <0> -0.1016 20 C15 -2.1401 0.0992 3.3833 C.3 1 <0> -0.1271 21 C16 -1.3658 -0.9242 4.2163 C.3 1 <0> -0.1157 22 C17 -2.1331 -1.2164 5.5073 C.3 1 <0> -0.1202 23 C18 -1.3587 -2.2398 6.3403 C.3 1 <0> -0.0978 24 C19 -2.1260 -2.5319 7.6314 C.3 1 <0> -0.1585 25 C20 -1.3633 -3.5400 8.4519 C.2 1 <0> 0.4573 26 O2 -0.3138 -3.9796 8.0457 O.co2 1 <0> -0.6425 27 O3 -2.9405 2.5100 -1.6812 O.3 1 <0> -0.5605 28 O4 2.1874 -0.3927 -0.1384 O.3 1 <0> -0.5534 29 H5 8.6901 0.6752 -3.4308 H 1 <0> 0.0530 30 H6 7.2089 0.8650 -4.3994 H 1 <0> 0.0524 31 H7 7.8141 2.2247 -3.4232 H 1 <0> 0.0525 32 H8 7.3643 0.9377 -1.3519 H 1 <0> 0.0612 33 H9 6.7591 -0.4220 -2.3282 H 1 <0> 0.0615 34 H10 4.9890 1.0394 -3.2662 H 1 <0> 0.0592 35 H11 5.5943 2.3991 -2.2900 H 1 <0> 0.0593 36 H12 5.1444 1.1122 -0.2187 H 1 <0> 0.0623 37 H13 4.5392 -0.2475 -1.1950 H 1 <0> 0.0695 38 H14 2.7692 1.2139 -2.1330 H 1 <0> 0.0650 39 H15 3.3744 2.5736 -1.1567 H 1 <0> 0.0716 40 H16 1.0982 2.8261 0.0067 H 1 <0> 0.1166 41 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.1257 42 H18 -2.6254 -0.5808 -0.6471 H 1 <0> 0.1052 43 H19 -4.0130 0.2088 -1.2501 H 1 <0> 0.0912 44 H20 -1.2584 -0.5300 1.5212 H 1 <0> 0.0688 45 H21 -0.3890 0.7917 2.3369 H 1 <0> 0.0816 46 H22 -2.2546 1.0206 3.9543 H 1 <0> 0.0625 47 H23 -3.1239 -0.3012 3.1385 H 1 <0> 0.0626 48 H24 -1.2513 -1.8456 3.6452 H 1 <0> 0.0601 49 H25 -0.3820 -0.5238 4.4610 H 1 <0> 0.0614 50 H26 -2.2475 -0.2950 6.0784 H 1 <0> 0.0558 51 H27 -3.1169 -1.6167 5.2626 H 1 <0> 0.0556 52 H28 -1.2443 -3.1611 5.7693 H 1 <0> 0.0583 53 H29 -0.3749 -1.8394 6.5851 H 1 <0> 0.0585 54 H30 -2.2405 -1.6106 8.2024 H 1 <0> 0.0611 55 H31 -3.1098 -2.9323 7.3867 H 1 <0> 0.0611 56 H32 -3.4920 2.3067 -2.4490 H 1 <0> 0.3823 57 H33 1.7113 -0.6413 -0.9425 H 1 <0> 0.3719 58 O5 -1.8500 -3.9494 9.6339 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC04403397 23 22 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxyhexanal @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1832 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0755 3 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1062 4 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0472 5 H2 -0.0506 -0.0151 2.5470 H 1 <0> 0.1213 6 C4 -0.6301 1.6669 3.7618 C.3 1 <0> 0.0559 7 H3 -1.6491 1.2929 3.8612 H 1 <0> 0.1128 8 C5 0.1844 1.2610 4.9917 C.3 1 <0> 0.0264 9 H4 1.1192 1.6042 4.9005 H 1 <0> 0.1207 10 C6 -0.4472 1.8466 6.2282 C.2 1 <0> 0.3154 11 O1 -0.8367 1.1189 7.1097 O.2 1 <0> -0.4433 12 O2 0.2083 -0.1639 5.0981 O.3 1 <0> -0.5345 13 O3 -0.6540 3.0918 3.6554 O.3 1 <0> -0.5277 14 O4 1.3822 1.4694 2.4381 O.3 1 <0> -0.5441 15 O5 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5396 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0666 17 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0656 18 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0654 19 H8 -0.5515 2.9171 6.3261 H 1 <0> 0.1092 20 H9 -0.6662 -0.5662 5.1896 H 1 <0> 0.3815 21 H10 0.2205 3.4941 3.5639 H 1 <0> 0.3708 22 H11 1.5130 2.4268 2.3993 H 1 <0> 0.3666 23 H12 0.1297 3.4134 1.2685 H 1 <0> 0.3651 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 @MOLECULE ZINC00001169 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0376 1.4640 -0.0167 C.3 1 <0> -0.1986 2 C2 1.4919 1.4811 -0.0273 C.3 1 <0> 0.2170 3 H1 1.9547 1.8792 -0.9303 H 1 <0> 0.1430 4 N1 1.3524 0.0120 0.0426 N.am 1 <0> -0.5465 5 C3 0.0014 -0.0443 -0.0073 C.2 1 <0> 0.5415 6 O1 -0.8262 -0.9304 -0.0338 O.2 1 <0> -0.4528 7 C4 2.0124 -0.3642 1.3162 C.3 1 <0> 0.0203 8 H2 2.6378 -1.2466 1.1805 H 1 <0> 0.1093 9 C5 2.8661 0.8581 1.6333 C.2 1 <0> 0.0829 10 C6 4.0622 0.8985 2.1833 C.2 1 <0> -0.1835 11 C7 4.7414 2.2240 2.4132 C.3 1 <0> 0.1228 12 O2 5.3083 2.2476 3.7247 O.3 1 <0> -0.5691 13 O3 2.0890 1.9262 1.2003 O.3 1 <0> -0.3076 14 C8 0.9895 -0.5995 2.3975 C.2 1 <0> 0.4952 15 O4 1.1697 -1.4745 3.2273 O.co2 1 <0> -0.6659 16 O5 -0.0184 0.0850 2.4426 O.co2 1 <0> -0.6640 17 H3 -0.4664 1.8890 0.8908 H 1 <0> 0.1339 18 H4 -0.4789 1.8774 -0.9237 H 1 <0> 0.0975 19 H5 4.5561 -0.0183 2.4695 H 1 <0> 0.1426 20 H6 5.5305 2.3609 1.6738 H 1 <0> 0.0525 21 H7 4.0112 3.0277 2.3184 H 1 <0> 0.0545 22 H8 5.7627 3.0730 3.9420 H 1 <0> 0.3750 @BOND 1 1 5 1 2 1 2 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 am 9 4 7 1 10 5 6 2 11 7 8 1 12 7 9 1 13 7 14 1 14 9 10 2 15 9 13 1 16 10 11 1 17 10 19 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 22 1 22 14 15 2 23 14 16 1 @MOLECULE ZINC05765114 78 79 0 0 0 SMALL USER_CHARGES 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol @ATOM 1 C1 -5.5414 4.3352 4.6760 C.3 1 <0> -0.1041 2 C2 -5.1131 5.5716 5.4236 C.ar 1 <0> -0.1049 3 C3 -5.9201 6.0879 6.4168 C.ar 1 <0> -0.1119 4 C4 -5.5272 7.2260 7.1050 C.ar 1 <0> 0.0722 5 C5 -4.3243 7.8396 6.7938 C.ar 1 <0> -0.0815 6 C6 -3.5131 7.3213 5.7987 C.ar 1 <0> -0.1432 7 C7 -3.9064 6.1876 5.1091 C.ar 1 <0> 0.1339 8 O1 -3.1432 5.6500 4.1209 O.3 1 <0> -0.2995 9 C8 -1.7709 6.0392 4.0505 C.3 1 <0> 0.1184 10 C9 -1.6968 7.5698 4.1218 C.3 1 <0> -0.1483 11 C10 -2.2077 8.0121 5.4952 C.3 1 <0> -0.0772 12 C11 -1.0018 5.4309 5.2249 C.3 1 <0> -0.1778 13 C12 -1.1649 5.5550 2.7317 C.3 1 <0> -0.1037 14 C13 -1.2528 4.0292 2.6599 C.3 1 <0> -0.1204 15 C14 -0.6469 3.5450 1.3410 C.3 1 <0> -0.1149 16 C15 -0.7348 2.0192 1.2692 C.3 1 <0> -0.0910 17 H1 -0.2610 1.5861 2.1502 H 1 <0> 0.0676 18 C16 -2.2039 1.5947 1.2197 C.3 1 <0> -0.1501 19 C17 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1149 20 C18 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1220 21 C19 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1150 22 C20 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0921 23 H2 1.1870 -2.3897 -0.3400 H 1 <0> 0.0677 24 C21 -0.6921 -2.5562 -1.3801 C.3 1 <0> -0.1500 25 C22 1.5619 -2.5197 -2.4574 C.3 1 <0> -0.1152 26 C23 1.6872 -4.0433 -2.3962 C.3 1 <0> -0.1227 27 C24 2.5101 -4.5356 -3.5884 C.3 1 <0> -0.1155 28 C25 2.6355 -6.0592 -3.5271 C.3 1 <0> -0.0985 29 C26 1.2533 -6.6921 -3.7004 C.3 1 <0> -0.1495 30 C27 3.5606 -6.5403 -4.6468 C.3 1 <0> -0.1490 31 C28 -3.8971 9.0760 7.5420 C.3 1 <0> -0.1153 32 O2 -6.3209 7.7390 8.0827 O.3 1 <0> -0.4942 33 H3 -5.1646 3.4510 5.1900 H 1 <0> 0.0682 34 H4 -6.6299 4.2948 4.6341 H 1 <0> 0.0642 35 H5 -5.1397 4.3656 3.6632 H 1 <0> 0.0721 36 H6 -6.8562 5.6063 6.6579 H 1 <0> 0.1332 37 H7 -0.6644 7.8942 3.9913 H 1 <0> 0.0845 38 H8 -2.3206 8.0047 3.3409 H 1 <0> 0.0767 39 H9 -2.3599 9.0914 5.4954 H 1 <0> 0.0824 40 H10 -1.4728 7.7493 6.2561 H 1 <0> 0.0803 41 H11 0.0429 5.7375 5.1729 H 1 <0> 0.0717 42 H12 -1.4361 5.7780 6.1625 H 1 <0> 0.0633 43 H13 -1.0642 4.3438 5.1760 H 1 <0> 0.0702 44 H14 -0.1204 5.8617 2.6774 H 1 <0> 0.0810 45 H15 -1.7152 5.9903 1.8975 H 1 <0> 0.0721 46 H16 -2.2974 3.7225 2.7141 H 1 <0> 0.0735 47 H17 -0.7026 3.5939 3.4940 H 1 <0> 0.0635 48 H18 0.3976 3.8517 1.2868 H 1 <0> 0.0597 49 H19 -1.1972 3.9803 0.5069 H 1 <0> 0.0611 50 H20 -2.6777 2.0278 0.3388 H 1 <0> 0.0526 51 H21 -2.2665 0.5077 1.1685 H 1 <0> 0.0542 52 H22 -2.7141 1.9463 2.1165 H 1 <0> 0.0564 53 H23 1.0039 1.9031 0.0027 H 1 <0> 0.0593 54 H24 -0.5459 1.8868 -0.8726 H 1 <0> 0.0603 55 H25 0.5293 -0.3651 0.8851 H 1 <0> 0.0587 56 H26 -1.0205 -0.3814 0.0098 H 1 <0> 0.0666 57 H27 0.1910 -0.1364 -2.1398 H 1 <0> 0.0602 58 H28 1.7408 -0.1202 -1.2645 H 1 <0> 0.0594 59 H29 -0.6774 -3.6460 -1.3861 H 1 <0> 0.0546 60 H30 -1.2784 -2.2054 -0.5308 H 1 <0> 0.0549 61 H31 -1.1402 -2.1938 -2.3053 H 1 <0> 0.0527 62 H32 1.0657 -2.2329 -3.3846 H 1 <0> 0.0603 63 H33 2.5550 -2.0717 -2.4232 H 1 <0> 0.0596 64 H34 2.1834 -4.3300 -1.4690 H 1 <0> 0.0591 65 H35 0.6941 -4.4912 -2.4304 H 1 <0> 0.0666 66 H36 2.0140 -4.2489 -4.5155 H 1 <0> 0.0606 67 H37 3.5033 -4.0877 -3.5541 H 1 <0> 0.0599 68 H38 3.0504 -6.3512 -2.5624 H 1 <0> 0.0678 69 H39 1.3427 -7.7775 -3.6567 H 1 <0> 0.0523 70 H40 0.5943 -6.3494 -2.9027 H 1 <0> 0.0562 71 H41 0.8384 -6.4001 -4.6651 H 1 <0> 0.0533 72 H42 4.5453 -6.0894 -4.5234 H 1 <0> 0.0533 73 H43 3.6500 -7.6257 -4.6032 H 1 <0> 0.0536 74 H44 3.1457 -6.2483 -5.6115 H 1 <0> 0.0536 75 H45 -4.2726 9.9603 7.0270 H 1 <0> 0.0703 76 H46 -4.3009 9.0460 8.5540 H 1 <0> 0.0748 77 H47 -2.8087 9.1161 7.5862 H 1 <0> 0.0682 78 H48 -6.9619 8.3907 7.7675 H 1 <0> 0.3856 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 32 1 11 5 6 ar 12 5 31 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 77 31 76 1 78 31 77 1 79 32 78 1 @MOLECULE ZINC00897251 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4000 2.7928 -9.4111 C.3 1 <0> 0.0217 2 O1 -0.3921 3.3043 -8.0768 O.3 1 <0> -0.2952 3 C2 0.2864 2.5865 -7.1456 C.ar 1 <0> 0.1496 4 C3 0.9365 1.4157 -7.5106 C.ar 1 <0> -0.1810 5 C4 1.6280 0.6797 -6.5702 C.ar 1 <0> -0.0432 6 C5 1.6776 1.1109 -5.2428 C.ar 1 <0> -0.1980 7 C6 1.0179 2.2969 -4.8763 C.ar 1 <0> -0.1053 8 C7 0.3345 3.0288 -5.8236 C.ar 1 <0> 0.0903 9 O2 -0.2981 4.1789 -5.4680 O.3 1 <0> -0.3013 10 C8 -0.2072 4.5722 -4.0972 C.3 1 <0> 0.0223 11 C9 2.4645 0.1785 -4.4238 C.2 1 <0> 0.4126 12 O3 2.6844 0.2862 -3.2359 O.2 1 <0> -0.4369 13 C10 2.9517 -0.9365 -5.3169 C.3 1 <0> -0.1385 14 H1 2.5591 -1.8938 -4.9740 H 1 <0> 0.1136 15 C11 2.4055 -0.6071 -6.7129 C.3 1 <0> -0.0752 16 C12 4.4812 -0.9687 -5.3380 C.3 1 <0> -0.1018 17 C13 4.9548 -2.1846 -6.1369 C.3 1 <0> -0.0999 18 C14 4.5565 -3.4674 -5.4014 C.3 1 <0> -0.1473 19 C15 5.1018 -4.6765 -6.1643 C.3 1 <0> -0.0062 20 N1 6.5650 -4.5904 -6.2436 N.4 1 <0> -0.3817 21 C16 6.9530 -3.4000 -7.0098 C.3 1 <0> -0.0117 22 C17 6.4789 -2.1417 -6.2794 C.3 1 <0> -0.1414 23 C18 7.0894 -5.7910 -6.9081 C.3 1 <0> 0.0445 24 C19 8.5959 -5.7625 -6.8811 C.ar 1 <0> -0.1617 25 C20 9.2944 -5.1622 -7.9119 C.ar 1 <0> -0.0980 26 C21 10.6763 -5.1361 -7.8871 C.ar 1 <0> -0.1136 27 C22 11.3596 -5.7098 -6.8313 C.ar 1 <0> -0.0841 28 C23 10.6611 -6.3093 -5.8000 C.ar 1 <0> -0.1126 29 C24 9.2791 -6.3317 -5.8227 C.ar 1 <0> -0.0940 30 H2 0.6233 2.7264 -9.7808 H 1 <0> 0.0592 31 H3 -0.8537 1.8018 -9.4176 H 1 <0> 0.0598 32 H4 -0.9755 3.4601 -10.0527 H 1 <0> 0.1082 33 H5 0.9006 1.0787 -8.5360 H 1 <0> 0.1432 34 H6 1.0506 2.6377 -3.8520 H 1 <0> 0.1438 35 H7 -0.7539 5.5035 -3.9494 H 1 <0> 0.1078 36 H8 -0.6376 3.7942 -3.4667 H 1 <0> 0.0580 37 H9 0.8393 4.7188 -3.8299 H 1 <0> 0.0577 38 H10 1.7480 -1.4060 -7.0558 H 1 <0> 0.0927 39 H11 3.2285 -0.4716 -7.4146 H 1 <0> 0.0925 40 H12 4.8574 -0.0583 -5.8047 H 1 <0> 0.0823 41 H13 4.8574 -1.0358 -4.3172 H 1 <0> 0.0822 42 H14 4.4958 -2.1724 -7.1255 H 1 <0> 0.0950 43 H15 4.9736 -3.4540 -4.3944 H 1 <0> 0.0914 44 H16 3.4699 -3.5323 -5.3452 H 1 <0> 0.1144 45 H17 4.8199 -5.5916 -5.6435 H 1 <0> 0.1311 46 H18 4.6840 -4.6890 -7.1710 H 1 <0> 0.1295 47 H19 8.0378 -3.3726 -7.1131 H 1 <0> 0.1315 48 H20 6.4957 -3.4397 -7.9984 H 1 <0> 0.1282 49 H21 6.7664 -1.2591 -6.8507 H 1 <0> 0.1129 50 H22 6.9359 -2.1009 -5.2906 H 1 <0> 0.0893 51 H23 6.7334 -6.6795 -6.3867 H 1 <0> 0.1365 52 H24 6.7449 -5.8138 -7.9420 H 1 <0> 0.1348 53 H25 8.7606 -4.7139 -8.7368 H 1 <0> 0.1306 54 H26 11.2221 -4.6677 -8.6928 H 1 <0> 0.1361 55 H27 12.4393 -5.6901 -6.8123 H 1 <0> 0.1360 56 H28 11.1949 -6.7579 -4.9753 H 1 <0> 0.1363 57 H29 8.7332 -6.7968 -5.0151 H 1 <0> 0.1311 58 H30 6.9482 -4.5293 -5.3123 H 1 <0> 0.4220 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 15 1 11 5 6 ar 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 34 1 16 8 9 1 17 9 10 1 18 10 35 1 19 10 36 1 20 10 37 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 15 1 25 13 16 1 26 15 38 1 27 15 39 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 22 1 32 17 18 1 33 17 42 1 34 18 19 1 35 18 43 1 36 18 44 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 1 41 20 23 1 42 20 58 1 43 21 22 1 44 21 47 1 45 21 48 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 29 ar 52 24 25 ar 53 25 26 ar 54 25 53 1 55 26 27 ar 56 26 54 1 57 27 28 ar 58 27 55 1 59 28 29 ar 60 28 56 1 61 29 57 1 @MOLECULE ZINC05765115 78 79 0 0 0 SMALL USER_CHARGES 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol @ATOM 1 C1 7.7938 6.0745 3.4041 C.3 1 <0> -0.1042 2 C2 8.2695 7.4203 2.9208 C.ar 1 <0> -0.1049 3 C3 9.4848 7.9138 3.3493 C.ar 1 <0> -0.1119 4 C4 9.9233 9.1524 2.9057 C.ar 1 <0> 0.0722 5 C5 9.1399 9.8893 2.0319 C.ar 1 <0> -0.0815 6 C6 7.9212 9.3941 1.6000 C.ar 1 <0> -0.1432 7 C7 7.4814 8.1597 2.0452 C.ar 1 <0> 0.1338 8 O1 6.2888 7.6398 1.6510 O.3 1 <0> -0.2996 9 C8 5.6658 8.1999 0.4943 C.3 1 <0> 0.1184 10 C9 5.6531 9.7267 0.6419 C.3 1 <0> -0.1483 11 C10 7.1015 10.2215 0.6423 C.3 1 <0> -0.0772 12 C11 6.4560 7.8097 -0.7564 C.3 1 <0> -0.1776 13 C12 4.2309 7.6813 0.3798 C.3 1 <0> -0.1037 14 C13 4.2486 6.1573 0.2457 C.3 1 <0> -0.1201 15 C14 2.8137 5.6388 0.1312 C.3 1 <0> -0.1148 16 C15 2.8313 4.1148 -0.0029 C.3 1 <0> -0.0912 17 H1 3.3842 3.6830 0.8314 H 1 <0> 0.0687 18 C16 3.5083 3.7264 -1.3189 C.3 1 <0> -0.1500 19 C17 1.3960 3.5852 0.0080 C.3 1 <0> -0.1149 20 C18 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1219 21 C19 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1150 22 C20 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0920 23 H2 0.5883 -0.3548 -0.8473 H 1 <0> 0.0676 24 C21 0.6310 -0.5127 1.3007 C.3 1 <0> -0.1502 25 C22 -1.4290 -0.5329 -0.1129 C.3 1 <0> -0.1152 26 C23 -1.4004 -2.0568 -0.2468 C.3 1 <0> -0.1225 27 C24 -2.8315 -2.5856 -0.3617 C.3 1 <0> -0.1155 28 C25 -2.8029 -4.1095 -0.4955 C.3 1 <0> -0.0984 29 C26 -4.2344 -4.6493 -0.4851 C.3 1 <0> -0.1490 30 C27 -2.1227 -4.4932 -1.8112 C.3 1 <0> -0.1496 31 C28 9.6166 11.2350 1.5494 C.3 1 <0> -0.1152 32 O2 11.1192 9.6430 3.3277 O.3 1 <0> -0.4942 33 H3 8.1432 5.2993 2.7222 H 1 <0> 0.0682 34 H4 8.1897 5.8861 4.4020 H 1 <0> 0.0642 35 H5 6.7043 6.0648 3.4376 H 1 <0> 0.0721 36 H6 10.0936 7.3363 4.0292 H 1 <0> 0.1333 37 H7 5.1124 10.1721 -0.1932 H 1 <0> 0.0845 38 H8 5.1715 10.0012 1.5804 H 1 <0> 0.0768 39 H9 7.1279 11.2664 0.9514 H 1 <0> 0.0824 40 H10 7.5152 10.1298 -0.3620 H 1 <0> 0.0803 41 H11 5.9829 8.2463 -1.6360 H 1 <0> 0.0717 42 H12 7.4774 8.1806 -0.6714 H 1 <0> 0.0634 43 H13 6.4706 6.7241 -0.8530 H 1 <0> 0.0700 44 H14 3.7559 8.1179 -0.4988 H 1 <0> 0.0812 45 H15 3.6712 7.9611 1.2723 H 1 <0> 0.0720 46 H16 4.7237 5.7208 1.1242 H 1 <0> 0.0695 47 H17 4.8083 5.8776 -0.6468 H 1 <0> 0.0672 48 H18 2.3386 6.0753 -0.7473 H 1 <0> 0.0602 49 H19 2.2540 5.9185 1.0237 H 1 <0> 0.0606 50 H20 2.9554 4.1581 -2.1531 H 1 <0> 0.0524 51 H21 4.5309 4.1037 -1.3266 H 1 <0> 0.0546 52 H22 3.5209 2.6406 -1.4144 H 1 <0> 0.0550 53 H23 0.8688 3.9463 -0.8751 H 1 <0> 0.0598 54 H24 0.8858 3.9367 0.9048 H 1 <0> 0.0598 55 H25 1.9439 1.6943 0.8826 H 1 <0> 0.0628 56 H26 1.9269 1.7038 -0.8972 H 1 <0> 0.0625 57 H27 -0.5459 1.8868 -0.8726 H 1 <0> 0.0595 58 H28 -0.5289 1.8773 0.9072 H 1 <0> 0.0600 59 H29 0.6458 -1.6026 1.2947 H 1 <0> 0.0548 60 H30 1.6506 -0.1360 1.3826 H 1 <0> 0.0551 61 H31 0.0448 -0.1620 2.1500 H 1 <0> 0.0526 62 H32 -1.9910 -0.2570 0.7794 H 1 <0> 0.0601 63 H33 -1.9069 -0.0999 -0.9916 H 1 <0> 0.0597 64 H34 -0.8384 -2.3326 -1.1390 H 1 <0> 0.0627 65 H35 -0.9225 -2.4898 0.6320 H 1 <0> 0.0629 66 H36 -3.3935 -2.3097 0.5306 H 1 <0> 0.0600 67 H37 -3.3094 -2.1526 -1.2404 H 1 <0> 0.0604 68 H38 -2.2472 -4.5371 0.3390 H 1 <0> 0.0678 69 H39 -4.7901 -4.2216 -1.3196 H 1 <0> 0.0536 70 H40 -4.2141 -5.7349 -0.5804 H 1 <0> 0.0536 71 H41 -4.7190 -4.3760 0.4522 H 1 <0> 0.0533 72 H42 -2.6784 -4.0655 -2.6457 H 1 <0> 0.0532 73 H43 -1.1029 -4.1086 -1.8187 H 1 <0> 0.0563 74 H44 -2.1023 -5.5788 -1.9066 H 1 <0> 0.0522 75 H45 9.2657 12.0104 2.2304 H 1 <0> 0.0703 76 H46 10.7061 11.2447 1.5181 H 1 <0> 0.0748 77 H47 9.2228 11.4233 0.5506 H 1 <0> 0.0682 78 H48 11.0645 10.1720 4.1353 H 1 <0> 0.3856 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 36 1 9 4 5 ar 10 4 32 1 11 5 6 ar 12 5 31 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 77 31 76 1 78 31 77 1 79 32 78 1 @MOLECULE ZINC01700191 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3464 0.0094 C.2 1 <0> 0.5105 2 O1 0.9388 2.0943 0.0043 O.2 1 <0> -0.4031 3 C2 -1.4672 1.7258 0.0187 C.2 1 <0> 0.5104 4 O2 -1.9340 2.8454 0.0268 O.2 1 <0> -0.4031 5 N1 -2.1443 0.5571 0.0157 N.am 1 <0> -0.6709 6 C3 -1.2625 -0.4555 0.0059 C.2 1 <0> 0.7159 7 O3 -1.5698 -1.6308 0.0014 O.2 1 <0> -0.4849 8 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6709 9 H1 -3.1098 0.4645 0.0203 H 1 <0> 0.4481 10 H2 0.7987 -0.5575 -0.0086 H 1 <0> 0.4481 @BOND 1 1 8 am 2 1 2 2 3 1 3 1 4 3 4 2 5 3 5 am 6 5 6 am 7 5 9 1 8 6 7 2 9 6 8 am 10 8 10 1 @MOLECULE ZINC04228234 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3393 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6018 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4972 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0998 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2927 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5388 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4511 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2936 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4863 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2556 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1150 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0632 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0672 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.1511 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0770 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0712 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0930 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3516 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1379 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7611 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1417 22 O3 1.8087 -9.6769 0.9890 O.2 1 <0> -1.1878 23 O4 3.9092 -8.2385 1.2417 O.3 1 <0> -1.1971 24 O5 2.3891 -8.6480 3.2583 O.3 1 <0> -1.1819 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.7192 26 P2 -1.5587 -6.4302 -3.0188 P.3 1 <0> 2.1229 27 O7 -1.0106 -5.7803 -4.3347 O.2 1 <0> -1.1912 28 O8 -0.8852 -7.8288 -2.8073 O.3 1 <0> -1.1722 29 O9 -3.1109 -6.6099 -3.1324 O.3 1 <0> -1.1722 30 O10 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5027 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8289 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1984 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2319 34 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0895 35 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0380 36 H9 -1.1245 -1.9640 -1.7253 H 1 <0> 0.3508 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4008 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4157 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 26 1 35 26 27 2 36 26 28 1 37 26 29 1 38 30 36 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC00402941 19 20 0 0 0 SMALL USER_CHARGES 2-methylamino-1,9-dihydropurin-6-one @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0529 2 N1 -0.6984 1.5583 1.2133 N.pl3 1 <0> -0.6079 3 C2 -0.8400 2.9044 1.4391 C.2 1 <0> 0.5890 4 N2 -1.4862 3.3225 2.5640 N.am 1 <0> -0.6430 5 H1 -1.8515 2.6494 3.2070 H 1 <0> 0.4320 6 C3 -1.6357 4.6420 2.8148 C.2 1 <0> 0.5902 7 O1 -2.2082 5.0259 3.8204 O.2 1 <0> -0.5040 8 C4 -1.1169 5.5666 1.8783 C.2 1 <0> -0.1290 9 C5 -0.4683 5.0745 0.7399 C.2 1 <0> 0.2871 10 N3 -0.3533 3.7533 0.5616 N.2 1 <0> -0.5609 11 N4 -0.0754 6.1719 0.0228 N.pl3 1 <0> -0.5631 12 H2 0.4166 6.1644 -0.8478 H 1 <0> 0.4371 13 C6 -0.4777 7.2784 0.7130 C.2 1 <0> 0.2183 14 N5 -1.0898 6.9196 1.8034 N.2 1 <0> -0.4250 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0928 16 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0832 17 H5 -0.5399 1.4469 -0.8751 H 1 <0> 0.0530 18 H6 -1.6366 1.2122 1.2204 H 1 <0> 0.3695 19 H7 -0.3126 8.2990 0.4007 H 1 <0> 0.2280 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 3 10 2 8 3 4 1 9 4 5 1 10 4 6 am 11 6 7 2 12 6 8 1 13 8 14 1 14 8 9 2 15 9 10 1 16 9 11 1 17 11 12 1 18 11 13 1 19 13 14 2 20 13 19 1 @MOLECULE ZINC00402938 22 22 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid @ATOM 1 C1 -3.5493 -2.4727 -1.6890 C.ar 1 <0> -0.0921 2 C2 -4.7824 -3.0927 -1.6299 C.ar 1 <0> -0.1441 3 C3 -5.8767 -2.4106 -1.1180 C.ar 1 <0> 0.0838 4 C4 -5.7283 -1.1088 -0.6619 C.ar 1 <0> -0.1439 5 C5 -4.4919 -0.4951 -0.7183 C.ar 1 <0> -0.1041 6 C6 -3.4028 -1.1772 -1.2285 C.ar 1 <0> -0.0664 7 C7 -2.0552 -0.5055 -1.2885 C.3 1 <0> -0.1000 8 C8 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0707 9 H1 -1.8983 -0.4593 0.8596 H 1 <0> 0.0980 10 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4382 11 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6305 12 O2 -1.0140 -2.1727 0.1175 O.3 1 <0> -0.5560 13 O3 -7.0920 -3.0164 -1.0639 O.3 1 <0> -0.5018 14 H2 -2.6981 -3.0018 -2.0914 H 1 <0> 0.1248 15 H3 -4.8953 -4.1063 -1.9852 H 1 <0> 0.1235 16 H4 -6.5785 -0.5758 -0.2626 H 1 <0> 0.1241 17 H5 -4.3759 0.5183 -0.3633 H 1 <0> 0.1280 18 H6 -2.1900 0.5688 -1.4142 H 1 <0> 0.0902 19 H7 -1.4889 -0.9017 -2.1313 H 1 <0> 0.0701 20 H8 -0.4775 -2.5235 -0.6065 H 1 <0> 0.3684 21 H9 -7.6314 -2.8873 -1.8560 H 1 <0> 0.3833 22 O4 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.7642 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 22 1 21 12 20 1 22 13 21 1 @MOLECULE ZINC00402937 22 22 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid @ATOM 1 C1 -0.5430 5.7702 -0.7276 C.ar 1 <0> -0.1041 2 C2 -0.5928 7.1495 -0.6670 C.ar 1 <0> -0.1439 3 C3 0.4795 7.9019 -1.1237 C.ar 1 <0> 0.0838 4 C4 1.6018 7.2666 -1.6352 C.ar 1 <0> -0.1442 5 C5 1.6490 5.8870 -1.6885 C.ar 1 <0> -0.0919 6 C6 0.5790 5.1394 -1.2326 C.ar 1 <0> -0.0665 7 C7 0.6331 3.6345 -1.2919 C.3 1 <0> -0.1000 8 C8 1.2350 3.0943 0.0069 C.3 1 <0> 0.0707 9 H1 0.6681 3.4756 0.8562 H 1 <0> 0.0980 10 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4382 11 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6305 12 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5560 13 O3 0.4309 9.2589 -1.0698 O.3 1 <0> -0.5018 14 H2 -1.3794 5.1841 -0.3766 H 1 <0> 0.1280 15 H3 -1.4676 7.6417 -0.2683 H 1 <0> 0.1241 16 H4 2.4380 7.8501 -1.9911 H 1 <0> 0.1235 17 H5 2.5226 5.3920 -2.0862 H 1 <0> 0.1248 18 H6 1.2516 3.3262 -2.1348 H 1 <0> 0.0701 19 H7 -0.3749 3.2393 -1.4172 H 1 <0> 0.0901 20 H8 3.1600 3.2138 -0.6105 H 1 <0> 0.3684 21 H9 0.0596 9.6710 -1.8620 H 1 <0> 0.3833 22 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7641 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 12 1 19 10 11 2 20 10 22 1 21 12 20 1 22 13 21 1 @MOLECULE ZINC00005898 24 25 0 0 0 SMALL USER_CHARGES 3-[(2R)-pyrrolidin-2-yl]pyridine @ATOM 1 C1 -3.5303 4.7937 -3.0864 C.ar 1 <0> -0.1553 2 C2 -3.3015 3.6409 -2.3505 C.ar 1 <0> -0.0406 3 C3 -2.2630 3.6396 -1.4321 C.ar 1 <0> -0.1948 4 C4 -1.4884 4.7755 -1.2899 C.ar 1 <0> 0.1032 5 N1 -1.7311 5.8521 -2.0114 N.ar 1 <0> -0.4673 6 C5 -2.7136 5.8909 -2.8903 C.ar 1 <0> 0.1291 7 C6 -1.9784 2.4133 -0.6038 C.3 1 <0> 0.0880 8 H1 -2.8671 1.7856 -0.5376 H 1 <0> 0.1514 9 C7 -0.8008 1.6177 -1.2067 C.3 1 <0> -0.1418 10 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1510 11 C9 -0.7780 1.6049 1.2442 C.3 1 <0> -0.0060 12 H2 -4.3332 4.8316 -3.8077 H 1 <0> 0.1533 13 H3 -3.9205 2.7663 -2.4863 H 1 <0> 0.1482 14 H4 -0.6746 4.7812 -0.5798 H 1 <0> 0.1483 15 H5 -2.8820 6.7908 -3.4632 H 1 <0> 0.1724 16 H6 -0.1711 2.2719 -1.8096 H 1 <0> 0.1009 17 H7 -1.1729 0.7888 -1.8090 H 1 <0> 0.1144 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1134 19 H9 1.0044 1.4776 0.0004 H 1 <0> 0.1017 20 H10 -1.4779 0.8500 1.6026 H 1 <0> 0.1366 21 H11 -0.0803 1.8832 2.0340 H 1 <0> 0.1435 22 N2 -1.5074 2.7697 0.7356 N.4 1 <0> -0.5148 23 H12 -2.3044 2.9835 1.3466 H 1 <0> 0.4380 24 H13 -0.8848 3.5847 0.6874 H 1 <0> 0.4294 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 6 15 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 9 16 1 17 9 17 1 18 10 11 1 19 10 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 11 22 1 24 22 23 1 25 22 24 1 @MOLECULE ZINC00402930 24 25 0 0 0 SMALL USER_CHARGES 3-(2-hydroxyethyl)-1H-indol-5-ol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1209 2 C2 -0.0166 1.3730 0.0096 C.ar 1 <0> -0.1126 3 C3 1.1781 2.0845 0.0020 C.ar 1 <0> 0.0881 4 C4 2.3998 1.3876 -0.0130 C.ar 1 <0> -0.0861 5 C5 2.4068 -0.0087 -0.0205 C.ar 1 <0> -0.0979 6 C6 1.2097 -0.6968 -0.0132 C.ar 1 <0> 0.0783 7 O1 1.2102 -2.0567 -0.0205 O.3 1 <0> -0.4975 8 C7 3.4494 2.4096 -0.0163 C.2 1 <0> -0.1739 9 C8 2.8357 3.6034 -0.0038 C.2 1 <0> 0.0649 10 N1 1.4787 3.4304 0.0072 N.pl3 1 <0> -0.5942 11 H1 0.8254 4.1474 0.0173 H 1 <0> 0.4184 12 C9 4.9367 2.1666 -0.0303 C.3 1 <0> -0.0436 13 C10 5.4075 1.9681 -1.4724 C.3 1 <0> 0.0806 14 O2 6.8177 1.7378 -1.4857 O.3 1 <0> -0.5769 15 H2 -0.9287 -0.5517 0.0083 H 1 <0> 0.1328 16 H3 -0.9591 1.9003 0.0169 H 1 <0> 0.1257 17 H4 3.3428 -0.5472 -0.0324 H 1 <0> 0.1287 18 H5 1.2020 -2.4452 -0.9060 H 1 <0> 0.3872 19 H6 3.3388 4.5591 -0.0030 H 1 <0> 0.1730 20 H7 5.4491 3.0249 0.4044 H 1 <0> 0.0776 21 H8 5.1645 1.2741 0.5524 H 1 <0> 0.0775 22 H9 4.8951 1.1099 -1.9071 H 1 <0> 0.0454 23 H10 5.1797 2.8607 -2.0551 H 1 <0> 0.0447 24 H11 7.1860 1.6031 -2.3696 H 1 <0> 0.3810 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 18 1 14 8 9 2 15 8 12 1 16 9 10 1 17 9 19 1 18 10 11 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 25 14 24 1 @MOLECULE ZINC05134625 29 29 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-carboxy-propanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 -2.1268 -0.9048 -3.7232 C.3 1 <0> -0.1330 2 C2 -0.9140 -0.8730 -4.6904 C.3 1 <0> -0.1056 3 C3 0.2931 -0.9795 -3.7347 C.3 1 <0> 0.0901 4 H1 0.6316 -2.0142 -3.6790 H 1 <0> 0.0801 5 N1 -0.1579 -0.5289 -2.4099 N.am 1 <0> -0.5741 6 C4 -1.5744 -0.1310 -2.5029 C.3 1 <0> 0.0870 7 C5 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.5218 8 O1 1.7550 -0.8495 -1.3329 O.2 1 <0> -0.5257 9 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0402 10 H2 -1.0158 -0.3818 0.0993 H 1 <0> 0.1508 11 C7 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1791 12 C8 -0.7240 2.0118 1.2503 C.2 1 <0> 0.4612 13 O2 -1.1649 1.2162 2.0456 O.co2 1 <0> -0.6515 14 C9 1.4152 -0.0989 -4.2211 C.2 1 <0> 0.4613 15 O3 1.8054 0.8163 -3.5355 O.co2 1 <0> -0.6170 16 H3 -2.9857 -0.3925 -4.1567 H 1 <0> 0.0859 17 H4 -2.3817 -1.9286 -3.4496 H 1 <0> 0.0746 18 H5 -0.8863 0.0658 -5.2435 H 1 <0> 0.0789 19 H6 -0.9422 -1.7229 -5.3723 H 1 <0> 0.0835 20 H7 -2.1092 -0.4179 -1.5974 H 1 <0> 0.0769 21 H8 -1.6566 0.9431 -2.6688 H 1 <0> 0.0781 22 H9 1.0039 1.9031 0.0027 H 1 <0> 0.1004 23 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.1165 24 H11 0.7907 -1.4962 1.1810 H 1 <0> 0.4245 25 H12 1.7626 -0.1522 1.0589 H 1 <0> 0.4319 26 O4 -0.8625 3.3285 1.4711 O.co2 1 <0> -0.7227 27 N2 0.8014 -0.4782 1.1455 N.4 1 <0> -0.6196 28 H13 0.3992 -0.1085 2.0148 H 1 <0> 0.4473 29 O5 1.9810 -0.3313 -5.4159 O.co2 1 <0> -0.7626 @BOND 1 1 6 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 5 1 10 3 14 1 11 5 6 1 12 5 7 am 13 6 20 1 14 6 21 1 15 7 8 2 16 7 9 1 17 9 10 1 18 9 11 1 19 9 27 1 20 11 12 1 21 11 22 1 22 11 23 1 23 12 13 2 24 12 26 1 25 14 15 2 26 14 29 1 27 24 27 1 28 25 27 1 29 27 28 1 @MOLECULE ZINC04279275 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -3.7003 1.9042 0.0299 C.ar 1 <0> -0.1504 2 C2 -3.7224 3.2869 0.0370 C.ar 1 <0> -0.0271 3 C3 -2.5382 3.9977 0.0353 C.ar 1 <0> -0.1916 4 C4 -1.3256 3.3232 0.0321 C.ar 1 <0> 0.1967 5 C5 -1.3061 1.9363 0.0188 C.ar 1 <0> -0.0774 6 C6 -2.4935 1.2299 0.0206 C.ar 1 <0> -0.0243 7 N1 -0.0144 1.2138 0.0087 N.pl3 1 <0> 0.0362 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.1741 9 O2 1.0320 1.8371 0.0021 O.3 1 <0> -0.1412 10 O3 -0.1590 4.0203 0.0361 O.3 1 <0> -0.2632 11 C7 -0.2552 5.4460 0.0500 C.3 1 <0> 0.2180 12 H1 -0.9408 5.7717 -0.7322 H 1 <0> 0.0733 13 C8 1.1280 6.0535 -0.1981 C.3 1 <0> 0.0691 14 H2 1.4826 5.7606 -1.1863 H 1 <0> 0.0760 15 C9 1.0277 7.5801 -0.1219 C.3 1 <0> 0.0801 16 H3 0.3713 7.9423 -0.9131 H 1 <0> 0.0801 17 C10 0.4553 7.9757 1.2427 C.3 1 <0> 0.0898 18 H4 0.3288 9.0575 1.2849 H 1 <0> 0.0770 19 C11 -0.9019 7.2940 1.4351 C.3 1 <0> 0.1122 20 H5 -1.5961 7.6440 0.6711 H 1 <0> 0.0819 21 O4 -0.7427 5.8784 1.3218 O.3 1 <0> -0.3633 22 C12 -1.4529 7.6362 2.8208 C.3 1 <0> 0.0891 23 O5 -2.7693 7.0969 2.9565 O.3 1 <0> -0.5704 24 O6 1.3503 7.5578 2.2754 O.3 1 <0> -0.5279 25 O7 2.3274 8.1529 -0.2794 O.3 1 <0> -0.5444 26 O8 2.0408 5.5846 0.7964 O.3 1 <0> -0.5206 27 H6 -4.6274 1.3502 0.0313 H 1 <0> 0.1507 28 H7 -4.6665 3.8113 0.0443 H 1 <0> 0.1474 29 H8 -2.5560 5.0775 0.0408 H 1 <0> 0.1506 30 H9 -2.4788 0.1500 0.0150 H 1 <0> 0.1609 31 H10 -0.8044 7.2084 3.5854 H 1 <0> 0.0711 32 H11 -1.4897 8.7190 2.9399 H 1 <0> 0.0668 33 H12 -3.1813 7.2759 3.8128 H 1 <0> 0.3856 34 H13 2.2328 7.9480 2.2127 H 1 <0> 0.3870 35 H14 2.7530 7.9372 -1.1204 H 1 <0> 0.3884 36 H15 2.1497 4.6239 0.8087 H 1 <0> 0.3881 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC02545105 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(2-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.0396 -2.7702 -0.0137 C.ar 1 <0> -0.1504 2 C2 1.2283 -2.0637 -0.0213 C.ar 1 <0> -0.0278 3 C3 1.2122 -0.6825 -0.0190 C.ar 1 <0> -0.1904 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1923 5 C5 -1.1889 -0.7151 0.0096 C.ar 1 <0> -0.0783 6 C6 -1.1675 -2.0965 0.0015 C.ar 1 <0> -0.0266 7 N1 -2.4816 0.0056 0.0258 N.pl3 1 <0> 0.0348 8 O1 -3.5271 -0.6193 0.0324 O.2 1 <0> -0.1789 9 O2 -2.4999 1.2234 0.0325 O.3 1 <0> -0.1364 10 O3 -0.0164 1.3548 0.0095 O.3 1 <0> -0.2890 11 C7 1.2479 2.0208 0.0010 C.3 1 <0> 0.2079 12 H1 1.8363 1.6730 -0.8481 H 1 <0> 0.1203 13 C8 1.0284 3.5315 -0.1146 C.3 1 <0> 0.0695 14 H2 1.9928 4.0371 -0.1630 H 1 <0> 0.1033 15 C9 0.2527 4.0222 1.1118 C.3 1 <0> 0.0822 16 H3 -0.7313 3.5539 1.1322 H 1 <0> 0.0896 17 C10 1.0273 3.6425 2.3776 C.3 1 <0> 0.0905 18 H4 0.4556 3.9389 3.2571 H 1 <0> 0.0854 19 C11 1.2468 2.1275 2.3969 C.3 1 <0> 0.1010 20 H5 0.2825 1.6209 2.4347 H 1 <0> 0.0867 21 O4 1.9460 1.7337 1.2144 O.3 1 <0> -0.3546 22 C12 2.0716 1.7471 3.6281 C.3 1 <0> 0.0891 23 O5 2.1779 0.3244 3.7094 O.3 1 <0> -0.5682 24 O6 2.2910 4.3095 2.3823 O.3 1 <0> -0.5502 25 O7 0.1070 5.4423 1.0485 O.3 1 <0> -0.5591 26 O8 0.2800 3.8161 -1.2982 O.3 1 <0> -0.5451 27 H6 0.0542 -3.8501 -0.0200 H 1 <0> 0.1491 28 H7 2.1701 -2.5923 -0.0331 H 1 <0> 0.1460 29 H8 2.1408 -0.1312 -0.0294 H 1 <0> 0.1557 30 H9 -2.0945 -2.6506 0.0073 H 1 <0> 0.1591 31 H10 3.0679 2.1818 3.5465 H 1 <0> 0.0701 32 H11 1.5820 2.1267 4.5249 H 1 <0> 0.0655 33 H12 2.6890 0.0108 4.4680 H 1 <0> 0.3847 34 H13 2.2266 5.2742 2.3664 H 1 <0> 0.3902 35 H14 -0.3692 5.7544 0.2668 H 1 <0> 0.3961 36 H15 0.7105 3.5275 -2.1146 H 1 <0> 0.3860 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC18068666 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4661 0.0101 C.2 1 <0> -0.2713 2 C2 1.1682 2.1277 0.0023 C.2 1 <0> 0.1398 3 N1 2.3446 1.4082 -0.0128 N.am 1 <0> -0.6173 4 H1 3.1917 1.8807 -0.0183 H 1 <0> 0.4393 5 C3 2.3387 0.0650 -0.0195 C.2 1 <0> 0.6962 6 O1 3.3984 -0.5310 -0.0324 O.2 1 <0> -0.5652 7 N2 1.1929 -0.6383 -0.0119 N.am 1 <0> -0.6600 8 H2 1.2224 -1.6078 -0.0167 H 1 <0> 0.4237 9 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5467 10 O2 -1.0366 -0.6373 0.0089 O.2 1 <0> -0.5266 11 C5 1.1979 3.6096 0.0095 C.2 1 <0> 0.5287 12 O3 0.1521 4.2417 0.0225 O.co2 1 <0> -0.6452 13 O4 2.2683 4.1993 0.0025 O.co2 1 <0> -0.6639 14 H3 -0.9527 2.0066 0.0264 H 1 <0> 0.1753 @BOND 1 1 9 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 11 1 6 3 4 1 7 3 5 am 8 5 6 2 9 5 7 am 10 7 8 1 11 7 9 am 12 9 10 2 13 11 12 2 14 11 13 1 @MOLECULE ZINC12418399 29 29 0 0 0 SMALL USER_CHARGES 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol @ATOM 1 C1 4.1273 7.4643 3.3476 C.3 1 <0> 0.0242 2 O1 3.2033 8.1638 2.5116 O.3 1 <0> -0.3029 3 C2 2.4298 7.4126 1.6827 C.ar 1 <0> 0.1436 4 C3 2.5592 6.0348 1.6762 C.ar 1 <0> -0.2201 5 C4 1.7653 5.2646 0.8255 C.ar 1 <0> 0.0150 6 C5 0.8462 5.8864 -0.0206 C.ar 1 <0> -0.2263 7 C6 0.7170 7.2641 -0.0071 C.ar 1 <0> 0.1450 8 C7 1.5095 8.0298 0.8418 C.ar 1 <0> 0.0401 9 O2 1.3847 9.3845 0.8493 O.3 1 <0> -0.4724 10 O3 -0.1819 7.8703 -0.8281 O.3 1 <0> -0.3026 11 C8 -0.9628 7.0231 -1.6734 C.3 1 <0> 0.0236 12 C9 1.9019 3.7932 0.8163 C.2 1 <0> -0.1122 13 C10 1.1470 3.0623 0.0076 C.2 1 <0> -0.1327 14 C11 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1030 15 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5705 16 H1 3.5829 6.7785 3.9967 H 1 <0> 0.0583 17 H2 4.8244 6.9011 2.7270 H 1 <0> 0.0577 18 H3 4.6797 8.1799 3.9568 H 1 <0> 0.1041 19 H4 3.2739 5.5561 2.3293 H 1 <0> 0.1375 20 H5 0.2339 5.2926 -0.6831 H 1 <0> 0.1380 21 H6 1.9648 9.8364 0.2213 H 1 <0> 0.3827 22 H7 -0.3023 6.4564 -2.3298 H 1 <0> 0.0572 23 H8 -1.5441 6.3343 -1.0604 H 1 <0> 0.0585 24 H9 -1.6375 7.6322 -2.2749 H 1 <0> 0.1049 25 H10 2.6167 3.3131 1.4683 H 1 <0> 0.1249 26 H11 0.4323 3.5423 -0.6444 H 1 <0> 0.1205 27 H12 1.8401 1.2428 0.8812 H 1 <0> 0.0551 28 H13 1.8231 1.2523 -0.8987 H 1 <0> 0.0613 29 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3845 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 20 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 21 1 18 10 11 1 19 11 22 1 20 11 23 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 1 27 14 27 1 28 14 28 1 29 15 29 1 @MOLECULE ZINC05328624 13 13 0 0 0 SMALL USER_CHARGES 1-chloro-4-nitroso-benzene @ATOM 1 C1 -0.0164 1.3608 0.0095 C.ar 1 <0> -0.0039 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1366 3 C3 1.2109 -0.6875 -0.0132 C.ar 1 <0> 0.0285 4 C4 2.4137 0.0067 -0.0205 C.ar 1 <0> -0.1336 5 C5 2.4201 1.3717 -0.0132 C.ar 1 <0> -0.0396 6 C6 1.1987 2.0769 0.0018 C.ar 1 <0> -0.1116 7 N1 1.1928 3.4130 0.0086 N.2 1 <0> -0.3579 8 O1 2.2448 4.0267 0.0018 O.2 1 <0> 0.1845 9 Cl1 1.2186 -2.4235 -0.0226 Cl 1 <0> -0.0406 10 H1 -0.9577 1.8903 0.0169 H 1 <0> 0.1476 11 H2 -0.9270 -0.5546 0.0083 H 1 <0> 0.1510 12 H3 3.3477 -0.5355 -0.0316 H 1 <0> 0.1501 13 H4 3.3566 1.9096 -0.0193 H 1 <0> 0.1620 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 @MOLECULE ZINC08143604 73 77 0 0 0 SMALL USER_CHARGES 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-chroman-4-one @ATOM 1 C1 3.8580 -4.4954 0.4033 C.3 1 <0> -0.1500 2 C2 3.5938 -3.4895 1.5255 C.3 1 <0> 0.0567 3 H1 2.5210 -3.3192 1.6159 H 1 <0> 0.0853 4 C3 4.1360 -4.0431 2.8458 C.3 1 <0> 0.0905 5 H2 5.2010 -4.2517 2.7434 H 1 <0> 0.0771 6 C4 3.9217 -3.0054 3.9519 C.3 1 <0> 0.1246 7 H3 2.8541 -2.8333 4.0886 H 1 <0> 0.0831 8 C5 4.6042 -1.6953 3.5470 C.3 1 <0> 0.0623 9 H4 4.4100 -0.9345 4.3030 H 1 <0> 0.0818 10 C6 4.0440 -1.2323 2.1996 C.3 1 <0> 0.2157 11 H5 4.5564 -0.3229 1.8857 H 1 <0> 0.1250 12 O1 4.2484 -2.2556 1.2233 O.3 1 <0> -0.3705 13 O2 2.6452 -0.9704 2.3297 O.3 1 <0> -0.3697 14 C7 2.0758 -0.2849 1.2126 C.3 1 <0> 0.0841 15 H6 2.6518 -0.5087 0.3146 H 1 <0> 0.1032 16 C8 2.0985 1.2245 1.4724 C.3 1 <0> 0.1015 17 H7 1.5646 1.4434 2.3972 H 1 <0> 0.0805 18 C9 1.4160 1.9428 0.3043 C.3 1 <0> 0.0472 19 H8 1.9786 1.7641 -0.6120 H 1 <0> 0.0846 20 C10 -0.0073 1.4022 0.1445 C.3 1 <0> 0.0662 21 H9 -0.5812 1.6172 1.0458 H 1 <0> 0.0855 22 O3 0.0419 -0.0108 -0.0634 O.3 1 <0> -0.3673 23 C11 0.6270 -0.7396 1.0177 C.3 1 <0> 0.2618 24 H10 0.0613 -0.5527 1.9304 H 1 <0> 0.0849 25 O4 0.6021 -2.1368 0.7192 O.3 1 <0> -0.2703 26 C12 -0.6059 -2.7532 0.7569 C.ar 1 <0> 0.2134 27 C13 -1.7518 -2.0061 1.0016 C.ar 1 <0> -0.2616 28 C14 -2.9876 -2.6264 1.0436 C.ar 1 <0> 0.2443 29 C15 -3.0728 -4.0128 0.8399 C.ar 1 <0> -0.3131 30 C16 -1.9108 -4.7648 0.5865 C.ar 1 <0> 0.2332 31 C17 -0.6852 -4.1236 0.5449 C.ar 1 <0> -0.1991 32 O5 -1.9823 -6.1001 0.3755 O.3 1 <0> -0.2953 33 C18 -3.1141 -6.8126 0.8749 C.3 1 <0> 0.1457 34 H11 -3.0929 -6.8111 1.9647 H 1 <0> 0.0925 35 C19 -4.4000 -6.1301 0.3863 C.3 1 <0> -0.1824 36 C20 -4.3685 -4.6987 0.8913 C.2 1 <0> 0.4014 37 O6 -5.3645 -4.1498 1.3155 O.2 1 <0> -0.4289 38 C21 -3.0766 -8.2331 0.3731 C.ar 1 <0> -0.1026 39 C22 -2.5893 -8.5054 -0.8919 C.ar 1 <0> -0.0727 40 C23 -2.5486 -9.8074 -1.3521 C.ar 1 <0> -0.1458 41 C24 -3.0081 -10.8406 -0.5484 C.ar 1 <0> 0.1163 42 C25 -3.5018 -10.5640 0.7182 C.ar 1 <0> -0.1439 43 C26 -3.5347 -9.2611 1.1762 C.ar 1 <0> -0.0838 44 O7 -2.9751 -12.1215 -1.0014 O.3 1 <0> -0.4990 45 O8 -4.1085 -1.9005 1.2795 O.3 1 <0> -0.4765 46 C27 -0.6754 2.0718 -1.0581 C.3 1 <0> 0.0831 47 O9 -2.0396 1.6540 -1.1388 O.3 1 <0> -0.5599 48 O10 1.3668 3.3461 0.5699 O.3 1 <0> -0.5523 49 O11 3.4517 1.6699 1.5848 O.3 1 <0> -0.5525 50 O12 6.0128 -1.9065 3.4313 O.3 1 <0> -0.5320 51 O13 4.4906 -3.4834 5.1725 O.3 1 <0> -0.5427 52 O14 3.4434 -5.2478 3.1788 O.3 1 <0> -0.5495 53 H12 4.9195 -4.7417 0.3786 H 1 <0> 0.0656 54 H13 3.2789 -5.4011 0.5835 H 1 <0> 0.0754 55 H14 3.5637 -4.0600 -0.5517 H 1 <0> 0.0729 56 H15 -1.6775 -0.9402 1.1587 H 1 <0> 0.1450 57 H16 0.2129 -4.6910 0.3507 H 1 <0> 0.1501 58 H17 -5.1944 -6.6174 0.7488 H 1 <0> 0.1016 59 H18 -4.4352 -6.1386 -0.7031 H 1 <0> 0.1147 60 H19 -2.2364 -7.7002 -1.5191 H 1 <0> 0.1342 61 H20 -2.1635 -10.0201 -2.3384 H 1 <0> 0.1330 62 H21 -3.8605 -11.3666 1.3456 H 1 <0> 0.1342 63 H22 -3.9189 -9.0453 2.1622 H 1 <0> 0.1318 64 H23 -3.7761 -12.3937 -1.4698 H 1 <0> 0.3940 65 H24 -4.5300 -1.5567 0.4799 H 1 <0> 0.4014 66 H25 -0.6334 3.1547 -0.9406 H 1 <0> 0.0671 67 H26 -0.1529 1.7848 -1.9705 H 1 <0> 0.0622 68 H27 -2.5261 2.0405 -1.8798 H 1 <0> 0.3868 69 H28 0.9421 3.8637 -0.1278 H 1 <0> 0.3881 70 H29 3.5411 2.6185 1.7501 H 1 <0> 0.3953 71 H30 6.5088 -1.1178 3.1723 H 1 <0> 0.3811 72 H31 4.3912 -2.8750 5.9176 H 1 <0> 0.3771 73 H32 3.5326 -5.9483 2.5181 H 1 <0> 0.3781 @BOND 1 1 2 1 2 1 53 1 3 1 54 1 4 1 55 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 52 1 11 6 7 1 12 6 8 1 13 6 51 1 14 8 9 1 15 8 10 1 16 8 50 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 49 1 27 18 19 1 28 18 20 1 29 18 48 1 30 20 21 1 31 20 22 1 32 20 46 1 33 22 23 1 34 23 24 1 35 23 25 1 36 25 26 1 37 26 31 ar 38 26 27 ar 39 27 28 ar 40 27 56 1 41 28 29 ar 42 28 45 1 43 29 36 1 44 29 30 ar 45 30 31 ar 46 30 32 1 47 31 57 1 48 32 33 1 49 33 34 1 50 33 35 1 51 33 38 1 52 35 36 1 53 35 58 1 54 35 59 1 55 36 37 2 56 38 43 ar 57 38 39 ar 58 39 40 ar 59 39 60 1 60 40 41 ar 61 40 61 1 62 41 42 ar 63 41 44 1 64 42 43 ar 65 42 62 1 66 43 63 1 67 44 64 1 68 45 65 1 69 46 47 1 70 46 66 1 71 46 67 1 72 47 68 1 73 48 69 1 74 49 70 1 75 50 71 1 76 51 72 1 77 52 73 1 @MOLECULE ZINC02004396 18 18 0 0 0 SMALL USER_CHARGES 5-methylbenzene-1,2,4-triol @ATOM 1 C1 1.2260 -2.1870 -0.0219 C.3 1 <0> -0.1146 2 C2 1.2081 -0.6802 -0.0131 C.ar 1 <0> -0.1015 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1171 4 C4 -0.0167 1.3807 0.0096 C.ar 1 <0> 0.0769 5 C5 1.1794 2.0921 0.0020 C.ar 1 <0> 0.0912 6 C6 2.3866 1.4134 -0.0136 C.ar 1 <0> -0.1538 7 C7 2.4011 0.0264 -0.0207 C.ar 1 <0> 0.1123 8 O1 3.5859 -0.6406 -0.0356 O.3 1 <0> -0.4928 9 O2 1.1629 3.4519 0.0095 O.3 1 <0> -0.4860 10 O3 -1.2040 2.0453 0.0189 O.3 1 <0> -0.4867 11 H1 1.2207 -2.5445 -1.0516 H 1 <0> 0.0732 12 H2 2.1250 -2.5427 0.4815 H 1 <0> 0.0767 13 H3 0.3453 -2.5639 0.4981 H 1 <0> 0.0702 14 H4 -0.9260 -0.5563 0.0083 H 1 <0> 0.1391 15 H5 3.3159 1.9636 -0.0195 H 1 <0> 0.1404 16 H6 3.9202 -0.8289 -0.9233 H 1 <0> 0.3935 17 H7 1.1666 3.8404 0.8950 H 1 <0> 0.3898 18 H8 -1.5431 2.2327 0.9049 H 1 <0> 0.3890 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 15 1 15 7 8 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE ZINC08220103 55 54 0 0 0 SMALL USER_CHARGES (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid @ATOM 1 C1 3.9729 9.0211 3.6446 C.3 1 <0> -0.1557 2 C2 3.0790 7.9009 4.1803 C.3 1 <0> -0.1254 3 C3 3.2955 6.6344 3.3496 C.3 1 <0> -0.1235 4 C4 2.4016 5.5142 3.8853 C.3 1 <0> -0.1130 5 C5 2.6181 4.2477 3.0546 C.3 1 <0> -0.1060 6 C6 1.7377 3.1443 3.5823 C.2 1 <0> -0.1552 7 C7 0.9396 2.4977 2.7692 C.2 1 <0> -0.1622 8 C8 1.0243 2.7349 1.2834 C.3 1 <0> -0.0875 9 C9 1.1887 1.3958 0.5617 C.3 1 <0> 0.1184 10 H1 2.0234 0.8107 0.9751 H 1 <0> 0.0870 11 C10 1.3964 1.6409 -0.9106 C.2 1 <0> -0.1855 12 C11 2.5104 1.2240 -1.5029 C.2 1 <0> -0.1026 13 C12 2.7132 1.4632 -2.9402 C.2 1 <0> -0.1534 14 C13 3.8631 1.1260 -3.5141 C.2 1 <0> -0.1162 15 C14 4.9005 0.3628 -2.7315 C.3 1 <0> -0.0862 16 C15 5.2758 -0.8889 -3.4823 C.2 1 <0> -0.1742 17 C16 6.5351 -1.1510 -3.7305 C.2 1 <0> -0.1377 18 C17 7.6163 -0.2873 -3.1340 C.3 1 <0> -0.1059 19 C18 8.6193 -1.1688 -2.3871 C.3 1 <0> -0.0926 20 C19 9.7171 -0.2918 -1.7815 C.3 1 <0> -0.1584 21 C20 10.7050 -1.1601 -1.0459 C.2 1 <0> 0.4573 22 O1 10.5473 -2.3574 -1.0097 O.co2 1 <0> -0.6419 23 O2 11.7602 -0.6032 -0.4309 O.co2 1 <0> -0.7794 24 O3 0.0139 0.6048 0.7519 O.3 1 <0> -0.2128 25 O4 0.2617 -0.8431 0.7497 O.3 1 <0> -0.4378 26 H2 3.8173 9.9317 4.2418 H 1 <0> 0.0524 27 H3 3.7173 9.2235 2.5940 H 1 <0> 0.0537 28 H4 5.0268 8.7135 3.7128 H 1 <0> 0.0550 29 H5 3.3346 7.6985 5.2309 H 1 <0> 0.0604 30 H6 2.0251 8.2085 4.1121 H 1 <0> 0.0595 31 H7 3.0399 6.8368 2.2990 H 1 <0> 0.0618 32 H8 4.3494 6.3268 3.4178 H 1 <0> 0.0637 33 H9 2.6572 5.3118 4.9359 H 1 <0> 0.0620 34 H10 1.3477 5.8218 3.8171 H 1 <0> 0.0611 35 H11 2.3624 4.4501 2.0041 H 1 <0> 0.0757 36 H12 3.6720 3.9402 3.1227 H 1 <0> 0.0729 37 H13 1.7652 2.8818 4.6502 H 1 <0> 0.1120 38 H14 0.2076 1.7816 3.1710 H 1 <0> 0.1142 39 H15 0.1034 3.2272 0.9376 H 1 <0> 0.0809 40 H16 1.8888 3.3785 1.0635 H 1 <0> 0.1021 41 H17 0.6258 2.1650 -1.4950 H 1 <0> 0.1163 42 H18 3.2810 0.7000 -0.9185 H 1 <0> 0.1219 43 H19 1.9128 1.9213 -3.5398 H 1 <0> 0.1150 44 H20 4.0579 1.4039 -4.5604 H 1 <0> 0.1161 45 H21 5.7933 0.9910 -2.5964 H 1 <0> 0.0921 46 H22 4.4910 0.0912 -1.7474 H 1 <0> 0.0793 47 H23 4.4924 -1.5824 -3.8219 H 1 <0> 0.1070 48 H24 6.8033 -2.0016 -4.3744 H 1 <0> 0.1104 49 H25 8.1342 0.2584 -3.9365 H 1 <0> 0.0667 50 H26 7.1666 0.4313 -2.4330 H 1 <0> 0.0718 51 H27 8.1014 -1.7144 -1.5846 H 1 <0> 0.0605 52 H28 9.0690 -1.8874 -3.0880 H 1 <0> 0.0606 53 H29 10.2349 0.2539 -2.5841 H 1 <0> 0.0624 54 H30 9.2674 0.4268 -1.0805 H 1 <0> 0.0618 55 H31 -0.5743 -1.5444 0.8883 H 1 <0> 0.4214 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 2 18 6 37 1 19 7 8 1 20 7 38 1 21 8 9 1 22 8 39 1 23 8 40 1 24 9 10 1 25 9 11 1 26 9 24 1 27 11 12 2 28 11 41 1 29 12 13 1 30 12 42 1 31 13 14 2 32 13 43 1 33 14 15 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 17 2 39 16 47 1 40 17 18 1 41 17 48 1 42 18 19 1 43 18 49 1 44 18 50 1 45 19 20 1 46 19 51 1 47 19 52 1 48 20 21 1 49 20 53 1 50 20 54 1 51 21 22 2 52 21 23 1 53 24 25 1 54 25 55 1 @MOLECULE ZINC13525280 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7691 1.5133 0.5499 C.3 1 <0> -0.1536 2 C2 -0.8690 -0.0083 0.6750 C.3 1 <0> -0.1256 3 C3 0.2451 -0.5191 1.5908 C.3 1 <0> -0.1212 4 C4 0.1452 -2.0407 1.7158 C.3 1 <0> -0.1104 5 C5 1.2594 -2.5514 2.6316 C.3 1 <0> -0.1671 6 C6 1.1609 -4.0502 2.7548 C.2 1 <0> 0.3812 7 O1 0.2855 -4.6509 2.1676 O.2 1 <0> -0.4478 8 C7 2.1207 -4.7805 3.5821 C.2 1 <0> -0.2544 9 C8 2.1093 -6.1150 3.5970 C.2 1 <0> -0.0179 10 C9 1.4574 -6.8755 2.4711 C.3 1 <0> -0.0750 11 H1 1.1649 -6.1962 1.6704 H 1 <0> 0.1248 12 C10 0.2301 -7.6681 2.9882 C.3 1 <0> 0.1245 13 H2 -0.4369 -7.9295 2.1667 H 1 <0> 0.0742 14 C11 0.8849 -8.9359 3.5907 C.3 1 <0> -0.2213 15 C12 2.0285 -9.2571 2.6449 C.2 1 <0> 0.3730 16 O2 2.5433 -10.3378 2.4855 O.2 1 <0> -0.4273 17 C13 2.4051 -7.9687 1.9353 C.3 1 <0> -0.1430 18 H3 2.2724 -8.0821 0.8594 H 1 <0> 0.1107 19 C14 3.8570 -7.6011 2.2477 C.3 1 <0> -0.1050 20 C15 4.7925 -8.6267 1.6044 C.3 1 <0> -0.1288 21 C16 6.2445 -8.2591 1.9168 C.3 1 <0> -0.1163 22 C17 7.1800 -9.2848 1.2735 C.3 1 <0> -0.1205 23 C18 8.6319 -8.9171 1.5859 C.3 1 <0> -0.0925 24 C19 9.5674 -9.9428 0.9426 C.3 1 <0> -0.1841 25 C20 10.9975 -9.5807 1.2503 C.2 1 <0> 0.4874 26 O3 11.2456 -8.5938 1.9218 O.co2 1 <0> -0.7003 27 O4 11.9065 -10.2747 0.8276 O.co2 1 <0> -0.7099 28 O5 -0.4682 -6.9267 3.9906 O.3 1 <0> -0.5459 29 H4 0.1996 1.7803 0.1274 H 1 <0> 0.0536 30 H5 -1.5628 1.8771 -0.1025 H 1 <0> 0.0525 31 H6 -0.8728 1.9664 1.5358 H 1 <0> 0.0529 32 H7 -1.8376 -0.2754 1.0975 H 1 <0> 0.0605 33 H8 -0.7653 -0.4615 -0.3109 H 1 <0> 0.0612 34 H9 1.2138 -0.2521 1.1683 H 1 <0> 0.0622 35 H10 0.1414 -0.0659 2.5767 H 1 <0> 0.0612 36 H11 -0.8234 -2.3077 2.1383 H 1 <0> 0.0663 37 H12 0.2490 -2.4938 0.7299 H 1 <0> 0.0663 38 H13 2.2280 -2.2844 2.2091 H 1 <0> 0.0961 39 H14 1.1556 -2.0983 3.6175 H 1 <0> 0.0941 40 H15 2.8387 -4.2400 4.1810 H 1 <0> 0.1329 41 H16 2.5672 -6.6499 4.4159 H 1 <0> 0.1222 42 H17 1.2650 -8.7292 4.5912 H 1 <0> 0.1122 43 H18 0.1698 -9.7581 3.6165 H 1 <0> 0.0943 44 H19 4.0748 -6.6103 1.8489 H 1 <0> 0.0759 45 H20 4.0071 -7.5993 3.3273 H 1 <0> 0.0673 46 H21 4.5747 -9.6175 2.0031 H 1 <0> 0.0738 47 H22 4.6424 -8.6285 0.5248 H 1 <0> 0.0611 48 H23 6.4623 -7.2683 1.5180 H 1 <0> 0.0596 49 H24 6.3946 -8.2573 2.9964 H 1 <0> 0.0587 50 H25 6.9621 -10.2755 1.6722 H 1 <0> 0.0546 51 H26 7.0298 -9.2865 0.1939 H 1 <0> 0.0541 52 H27 8.8497 -7.9264 1.1871 H 1 <0> 0.0569 53 H28 8.7820 -8.9154 2.6655 H 1 <0> 0.0567 54 H29 9.3496 -10.9336 1.3413 H 1 <0> 0.0541 55 H30 9.4173 -9.9446 -0.1370 H 1 <0> 0.0540 56 H31 -1.2446 -7.3804 4.3461 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 1 40 20 46 1 41 20 47 1 42 21 22 1 43 21 48 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 @MOLECULE ZINC00897468 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0784 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1746 3 C3 0.0085 -0.7966 -1.0814 C.2 1 <0> 0.0470 4 N1 0.0278 -2.1101 -0.6986 N.pl3 1 <0> -0.5967 5 H1 0.0357 -2.8672 -1.3049 H 1 <0> 0.4159 6 C4 0.0346 -2.1972 0.6756 C.ar 1 <0> 0.0945 7 C5 0.0251 -0.8817 1.1747 C.ar 1 <0> -0.1069 8 C6 0.0348 -0.6595 2.5528 C.ar 1 <0> -0.0705 9 C7 0.0571 -1.7226 3.4112 C.ar 1 <0> -0.1474 10 C8 0.0706 -3.0221 2.9239 C.ar 1 <0> -0.0985 11 C9 0.0520 -3.2642 1.5675 C.ar 1 <0> -0.1319 12 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0632 13 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0628 14 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0631 15 H5 -0.0007 -0.4489 -2.1039 H 1 <0> 0.1697 16 H6 0.0251 0.3489 2.9392 H 1 <0> 0.1212 17 H7 0.0645 -1.5503 4.4773 H 1 <0> 0.1227 18 H8 0.0889 -3.8519 3.6148 H 1 <0> 0.1254 19 H9 0.0639 -4.2790 1.1981 H 1 <0> 0.1195 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 1 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 8 9 ar 15 8 16 1 16 9 10 ar 17 9 17 1 18 10 11 ar 19 10 18 1 20 11 19 1 @MOLECULE ZINC00402871 22 22 0 0 0 SMALL USER_CHARGES 4-[(1R)-1,2-dihydroxyethyl]benzene-1,2-diol @ATOM 1 C1 0.0194 -2.0744 -1.2063 C.ar 1 <0> -0.1024 2 C2 -0.0057 -0.6918 -1.2004 C.ar 1 <0> -0.1259 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0857 4 C4 0.0230 -0.7080 1.2027 C.ar 1 <0> 0.0856 5 C5 0.0418 -2.0930 1.1898 C.ar 1 <0> -0.1183 6 C6 0.0397 -2.7733 -0.0141 C.ar 1 <0> -0.1125 7 C7 0.0602 -4.2801 -0.0263 C.3 1 <0> 0.1513 8 H1 -0.3602 -4.6567 0.9062 H 1 <0> 0.1170 9 C8 1.5027 -4.7695 -0.1697 C.3 1 <0> 0.0486 10 O1 1.5351 -6.1942 -0.0645 O.3 1 <0> -0.5637 11 O2 -0.7166 -4.7582 -1.1264 O.3 1 <0> -0.5432 12 O3 0.0255 -0.0374 2.3858 O.3 1 <0> -0.4918 13 O4 -0.0164 1.3557 0.0095 O.3 1 <0> -0.4920 14 H2 0.0182 -2.6093 -2.1445 H 1 <0> 0.1303 15 H3 -0.0268 -0.1481 -2.1333 H 1 <0> 0.1377 16 H4 0.0585 -2.6415 2.1200 H 1 <0> 0.1372 17 H5 1.8937 -4.4679 -1.1414 H 1 <0> 0.0517 18 H6 2.1146 -4.3329 0.6196 H 1 <0> 0.0580 19 H7 2.4203 -6.5746 -0.1463 H 1 <0> 0.3827 20 H8 -0.3992 -4.4616 -1.9903 H 1 <0> 0.3731 21 H9 -0.8570 0.1448 2.7365 H 1 <0> 0.3957 22 H10 0.8616 1.7610 0.0033 H 1 <0> 0.3951 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE ZINC13525280 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1530 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1268 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1199 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1134 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1649 6 C6 1.5232 -4.0544 2.4644 C.2 1 <0> 0.3822 7 O1 0.9975 -4.6633 1.5561 O.2 1 <0> -0.4603 8 C7 2.1769 -4.7829 3.5512 C.2 1 <0> -0.2449 9 C8 2.1950 -6.1173 3.5439 C.2 1 <0> -0.0254 10 C9 2.8684 -6.8680 4.6637 C.3 1 <0> -0.0605 11 H1 3.2973 -6.1729 5.3856 H 1 <0> 0.1012 12 C10 3.9604 -7.8152 4.1049 C.3 1 <0> 0.1135 13 H2 4.6702 -8.0913 4.8847 H 1 <0> 0.0800 14 C11 3.1328 -9.0440 3.6530 C.3 1 <0> -0.2205 15 C12 2.0535 -9.1836 4.7120 C.2 1 <0> 0.3736 16 O2 1.4519 -10.1925 4.9920 O.2 1 <0> -0.4239 17 C13 1.8707 -7.8203 5.3549 C.3 1 <0> -0.1402 18 H3 2.0884 -7.8779 6.4214 H 1 <0> 0.1134 19 C14 0.4394 -7.3246 5.1390 C.3 1 <0> -0.1067 20 C15 -0.5300 -8.2042 5.9311 C.3 1 <0> -0.1277 21 C16 -1.9612 -7.7085 5.7151 C.3 1 <0> -0.1170 22 C17 -2.9306 -8.5882 6.5072 C.3 1 <0> -0.1198 23 C18 -4.3619 -8.0925 6.2913 C.3 1 <0> -0.0930 24 C19 -5.3312 -8.9721 7.0834 C.3 1 <0> -0.1838 25 C20 -6.7410 -8.4839 6.8707 C.2 1 <0> 0.4874 26 O3 -6.9509 -7.5215 6.1522 O.co2 1 <0> -0.6999 27 O4 -7.6716 -9.0512 7.4171 O.co2 1 <0> -0.7101 28 O5 4.6344 -7.2159 2.9965 O.3 1 <0> -0.5514 29 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0521 30 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0528 31 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0537 32 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0628 33 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0606 34 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0606 35 H10 0.2319 -0.1594 2.1383 H 1 <0> 0.0626 36 H11 -0.2598 -2.4180 1.2409 H 1 <0> 0.0689 37 H12 1.2730 -2.3923 0.3363 H 1 <0> 0.0662 38 H13 2.5254 -2.1703 2.4649 H 1 <0> 0.0957 39 H14 0.9926 -2.1961 3.3695 H 1 <0> 0.0977 40 H15 2.6449 -4.2409 4.3597 H 1 <0> 0.1289 41 H16 1.7270 -6.6593 2.7354 H 1 <0> 0.1246 42 H17 2.6859 -8.8633 2.6754 H 1 <0> 0.1151 43 H18 3.7587 -9.9360 3.6275 H 1 <0> 0.0969 44 H19 0.3566 -6.2931 5.4814 H 1 <0> 0.0771 45 H20 0.1931 -7.3762 4.0784 H 1 <0> 0.0690 46 H21 -0.4472 -9.2357 5.5886 H 1 <0> 0.0737 47 H22 -0.2837 -8.1526 6.9916 H 1 <0> 0.0614 48 H23 -2.0440 -6.6770 6.0576 H 1 <0> 0.0595 49 H24 -2.2075 -7.7602 4.6546 H 1 <0> 0.0592 50 H25 -2.8478 -9.6197 6.1648 H 1 <0> 0.0546 51 H26 -2.6843 -8.5365 7.5678 H 1 <0> 0.0539 52 H27 -4.4447 -7.0610 6.6337 H 1 <0> 0.0569 53 H28 -4.6081 -8.1441 5.2307 H 1 <0> 0.0569 54 H29 -5.2484 -10.0036 6.7409 H 1 <0> 0.0540 55 H30 -5.0850 -8.9205 8.1439 H 1 <0> 0.0539 56 H31 5.3273 -7.7696 2.6113 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 1 40 20 46 1 41 20 47 1 42 21 22 1 43 21 48 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 @MOLECULE ZINC13424722 49 52 0 0 0 SMALL USER_CHARGES 2-phenyl-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 -2.0191 -9.0156 5.0983 C.ar 1 <0> -0.0930 2 C2 -2.5475 -8.3290 4.0194 C.ar 1 <0> -0.1236 3 C3 -2.4939 -6.9512 3.9813 C.ar 1 <0> -0.0785 4 C4 -1.9044 -6.2492 5.0350 C.ar 1 <0> -0.0752 5 C5 -1.3679 -6.9490 6.1180 C.ar 1 <0> -0.0796 6 C6 -1.4336 -8.3265 6.1457 C.ar 1 <0> -0.1213 7 C7 -1.8433 -4.7742 5.0012 C.2 1 <0> 0.2157 8 C8 -1.2625 -4.1199 6.0431 C.2 1 <0> -0.3215 9 C9 -1.1946 -2.7073 6.0278 C.2 1 <0> 0.4237 10 O1 -0.6809 -2.0872 6.9442 O.2 1 <0> -0.4672 11 C10 -1.7695 -2.0130 4.8584 C.ar 1 <0> -0.1861 12 C11 -1.7473 -0.6230 4.7590 C.ar 1 <0> -0.0621 13 C12 -2.2966 -0.0106 3.6480 C.ar 1 <0> 0.0997 14 C13 -2.8721 -0.7778 2.6394 C.ar 1 <0> -0.1202 15 C14 -2.8925 -2.1528 2.7282 C.ar 1 <0> -0.0974 16 C15 -2.3455 -2.7858 3.8379 C.ar 1 <0> 0.1152 17 O2 -2.3622 -4.1315 3.9442 O.3 1 <0> -0.2183 18 O3 -2.2797 1.3448 3.5431 O.3 1 <0> -0.3151 19 C16 -2.8644 1.9120 2.3690 C.3 1 <0> 0.2127 20 H1 -3.8894 1.5559 2.2649 H 1 <0> 0.1172 21 C17 -2.8635 3.4385 2.4845 C.3 1 <0> 0.0667 22 H2 -3.3458 3.8705 1.6077 H 1 <0> 0.1021 23 C18 -1.4170 3.9354 2.5699 C.3 1 <0> 0.0837 24 H3 -0.9495 3.5433 3.4731 H 1 <0> 0.0825 25 C19 -0.6469 3.4450 1.3400 C.3 1 <0> 0.0903 26 H4 0.3973 3.7473 1.4197 H 1 <0> 0.0844 27 C20 -0.7334 1.9182 1.2687 C.3 1 <0> 0.1011 28 H5 -0.2595 1.4855 2.1497 H 1 <0> 0.0899 29 O4 -2.1056 1.5219 1.2226 O.3 1 <0> -0.3561 30 C21 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0892 31 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5660 32 O6 -1.2206 4.0115 0.1602 O.3 1 <0> -0.5493 33 O7 -1.4035 5.3639 2.6041 O.3 1 <0> -0.5595 34 O8 -3.5727 3.8287 3.6621 O.3 1 <0> -0.5503 35 H6 -2.0635 -10.0944 5.1228 H 1 <0> 0.1303 36 H7 -3.0028 -8.8731 3.2051 H 1 <0> 0.1321 37 H8 -2.9064 -6.4166 3.1384 H 1 <0> 0.1351 38 H9 -0.9063 -6.4126 6.9339 H 1 <0> 0.1361 39 H10 -1.0231 -8.8687 6.9847 H 1 <0> 0.1342 40 H11 -0.8561 -4.6751 6.8755 H 1 <0> 0.1625 41 H12 -1.3038 -0.0286 5.5441 H 1 <0> 0.1495 42 H13 -3.3030 -0.2911 1.7770 H 1 <0> 0.1508 43 H14 -3.3383 -2.7384 1.9378 H 1 <0> 0.1477 44 H15 1.0053 1.8021 0.0021 H 1 <0> 0.0639 45 H16 -0.5445 1.7859 -0.8732 H 1 <0> 0.0685 46 H17 0.4417 -0.3872 -0.7693 H 1 <0> 0.3838 47 H18 -1.1997 4.9780 0.1377 H 1 <0> 0.3892 48 H19 -1.8799 5.7439 3.3550 H 1 <0> 0.3949 49 H20 -4.4962 3.5424 3.6780 H 1 <0> 0.3877 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 38 1 12 6 39 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 41 1 23 13 14 ar 24 13 18 1 25 14 15 ar 26 14 42 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 @MOLECULE ZINC00402870 22 22 0 0 0 SMALL USER_CHARGES 4-[(1S)-1,2-dihydroxyethyl]benzene-1,2-diol @ATOM 1 C1 2.3989 0.0335 -0.0207 C.ar 1 <0> -0.1025 2 C2 1.2127 -0.6772 -0.0132 C.ar 1 <0> -0.1263 3 C3 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0861 4 C4 -0.0168 1.3877 0.0097 C.ar 1 <0> 0.0854 5 C5 1.1751 2.0936 0.0021 C.ar 1 <0> -0.1170 6 C6 2.3802 1.4154 -0.0131 C.ar 1 <0> -0.1128 7 C7 3.6758 2.1850 -0.0213 C.3 1 <0> 0.1511 8 H1 3.4918 3.2027 -0.3656 H 1 <0> 0.1165 9 C8 4.2558 2.2224 1.3940 C.3 1 <0> 0.0487 10 O1 5.4216 3.0487 1.4094 O.3 1 <0> -0.5636 11 O2 4.6041 1.5455 -0.8997 O.3 1 <0> -0.5430 12 O3 -1.2028 2.0531 0.0189 O.3 1 <0> -0.4909 13 O4 -1.1654 -0.7015 0.0090 O.3 1 <0> -0.4925 14 H2 3.3421 -0.4925 -0.0329 H 1 <0> 0.1300 15 H3 1.2301 -1.7570 -0.0188 H 1 <0> 0.1377 16 H4 1.1632 3.1735 0.0080 H 1 <0> 0.1374 17 H5 3.5131 2.6291 2.0804 H 1 <0> 0.0576 18 H6 4.5224 1.2121 1.7043 H 1 <0> 0.0519 19 H7 5.8428 3.1184 2.2770 H 1 <0> 0.3827 20 H8 4.8149 0.6344 -0.6535 H 1 <0> 0.3730 21 H9 -1.5416 2.2408 0.9049 H 1 <0> 0.3948 22 H10 -1.5112 -0.8984 -0.8724 H 1 <0> 0.3957 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE ZINC53193391 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1706 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5242 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5331 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.7120 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1344 6 H1 0.6221 -2.4972 -0.3430 H 1 <0> 0.1029 7 C4 0.6216 -2.6330 -2.4951 C.3 1 <0> 0.1106 8 H2 0.0495 -2.2309 -3.3313 H 1 <0> 0.0720 9 C5 0.5656 -4.1634 -2.5248 C.3 1 <0> 0.0497 10 H3 1.1781 -4.5660 -1.7180 H 1 <0> 0.0801 11 C6 -0.8850 -4.6169 -2.3409 C.3 1 <0> 0.0693 12 H4 -1.4891 -4.2477 -3.1697 H 1 <0> 0.0779 13 O2 -1.3934 -4.0956 -1.1113 O.3 1 <0> -0.3988 14 C7 -1.4094 -2.6682 -1.0435 C.3 1 <0> 0.2431 15 H5 -2.0213 -2.2736 -1.8546 H 1 <0> 0.0781 16 N2 -1.9717 -2.2439 0.2457 N.3 1 <0> -0.7945 17 C8 -0.9417 -6.1455 -2.3095 C.3 1 <0> 0.0808 18 O3 -2.3049 -6.5707 -2.2550 O.3 1 <0> -0.5613 19 O4 1.0592 -4.6351 -3.7801 O.3 1 <0> -0.5564 20 O5 1.9800 -2.2006 -2.5935 O.3 1 <0> -0.5494 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0919 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0779 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0939 24 H9 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4010 25 H10 -2.9154 -2.5828 0.3576 H 1 <0> 0.3489 26 H11 -1.3867 -2.5433 1.0114 H 1 <0> 0.3581 27 H12 -0.4721 -6.5451 -3.2084 H 1 <0> 0.0620 28 H13 -0.4117 -6.5108 -1.4298 H 1 <0> 0.0584 29 H14 -2.4168 -7.5309 -2.2327 H 1 <0> 0.3845 30 H15 1.0526 -5.5981 -3.8686 H 1 <0> 0.3865 31 H16 2.4240 -2.4803 -3.4057 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 16 26 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 29 1 30 19 30 1 31 20 31 1 @MOLECULE ZINC00001087 42 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1642 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1409 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1369 4 C4 0.8856 -2.0105 1.1665 C.2 1 <0> 0.0372 5 C5 -0.2516 -2.8076 1.3495 C.2 1 <0> -0.1453 6 C6 -0.1541 -4.1808 1.2787 C.2 1 <0> 0.1923 7 N1 1.0549 -4.7638 1.0248 N.am 1 <0> -0.4952 8 C7 2.1552 -4.0080 0.8452 C.2 1 <0> 0.5491 9 O1 3.2247 -4.5466 0.6099 O.2 1 <0> -0.5317 10 C8 2.0862 -2.6016 0.9253 C.2 1 <0> -0.2303 11 C9 3.3549 -1.8092 0.7562 C.3 1 <0> 0.1436 12 O2 3.0638 -0.4353 0.4969 O.3 1 <0> -0.3605 13 C10 2.1199 0.1090 1.2978 C.2 1 <0> 0.4724 14 O3 2.3653 1.0444 2.0221 O.2 1 <0> -0.4239 15 C11 0.8777 -6.2219 1.0012 C.3 1 <0> 0.1430 16 C12 -0.5826 -6.4802 1.2695 C.ar 1 <0> -0.1585 17 C13 -1.1935 -5.2254 1.4358 C.ar 1 <0> 0.1712 18 N2 -2.4896 -5.1307 1.6873 N.ar 1 <0> -0.4296 19 C14 -3.2593 -6.2147 1.7902 C.ar 1 <0> 0.1358 20 C15 -4.6372 -6.1005 2.0553 C.ar 1 <0> -0.0858 21 C16 -5.4009 -7.2219 2.1546 C.ar 1 <0> -0.0950 22 C17 -4.8422 -8.4892 1.9988 C.ar 1 <0> -0.1020 23 C18 -3.5134 -8.6403 1.7413 C.ar 1 <0> -0.0971 24 C19 -2.6945 -7.5061 1.6315 C.ar 1 <0> -0.0866 25 C20 -1.3154 -7.6215 1.3634 C.ar 1 <0> -0.0210 26 O4 0.0089 -0.1557 2.4155 O.3 1 <0> -0.5233 27 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0593 28 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0750 29 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0637 30 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0973 31 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0890 32 H6 -1.2074 -2.3451 1.5470 H 1 <0> 0.1636 33 H7 3.9488 -1.8842 1.6672 H 1 <0> 0.0921 34 H8 3.9252 -2.2186 -0.0776 H 1 <0> 0.1350 35 H9 1.1534 -6.6161 0.0231 H 1 <0> 0.1178 36 H10 1.4878 -6.6850 1.7767 H 1 <0> 0.1172 37 H11 -5.0862 -5.1262 2.1797 H 1 <0> 0.1423 38 H12 -6.4575 -7.1286 2.3579 H 1 <0> 0.1371 39 H13 -5.4713 -9.3630 2.0831 H 1 <0> 0.1347 40 H14 -3.0921 -9.6276 1.6229 H 1 <0> 0.1373 41 H15 -0.8535 -8.5897 1.2379 H 1 <0> 0.1531 42 H16 -0.1157 0.7966 2.5283 H 1 <0> 0.3949 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 13 1 9 3 4 1 10 3 26 1 11 4 10 2 12 4 5 1 13 5 6 2 14 5 32 1 15 6 17 1 16 6 7 1 17 7 8 am 18 7 15 1 19 8 9 2 20 8 10 1 21 10 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 13 14 2 27 15 16 1 28 15 35 1 29 15 36 1 30 16 25 ar 31 16 17 ar 32 17 18 ar 33 18 19 ar 34 19 24 ar 35 19 20 ar 36 20 21 ar 37 20 37 1 38 21 22 ar 39 21 38 1 40 22 23 ar 41 22 39 1 42 23 24 ar 43 23 40 1 44 24 25 ar 45 25 41 1 46 26 42 1 @MOLECULE ZINC05157187 17 17 0 0 0 SMALL USER_CHARGES 3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid @ATOM 1 C1 1.3428 -0.5743 0.4688 C.3 1 <0> -0.0756 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0442 3 H1 -0.1963 -0.3538 -1.0111 H 1 <0> 0.0988 4 N1 -0.0175 1.4405 0.0100 N.2 1 <0> -0.4535 5 C3 0.8987 2.2836 0.0057 C.2 1 <0> 0.1387 6 C4 2.3777 2.0176 0.0260 C.3 1 <0> -0.0558 7 S1 2.6626 0.2836 -0.4500 S.3 1 <0> -0.3217 8 C5 0.4850 3.7069 -0.0229 C.2 1 <0> 0.5023 9 O1 1.3250 4.5831 -0.0285 O.co2 1 <0> -0.6478 10 C6 -1.0852 -0.5114 0.9139 C.2 1 <0> 0.4847 11 O2 -1.5482 0.2127 1.7631 O.co2 1 <0> -0.6057 12 H2 1.4652 -0.4017 1.5381 H 1 <0> 0.0791 13 H3 1.3818 -1.6435 0.2607 H 1 <0> 0.1109 14 H4 2.7334 2.1822 0.9460 H 1 <0> 0.0840 15 H5 2.8807 2.6783 -0.6802 H 1 <0> 0.1199 16 O3 -0.8227 4.0277 -0.0427 O.co2 1 <0> -0.7238 17 O4 -1.5393 -1.7677 0.7826 O.co2 1 <0> -0.7787 @BOND 1 1 7 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 2 9 5 6 1 10 5 8 1 11 6 7 1 12 6 14 1 13 6 15 1 14 8 9 2 15 8 16 1 16 10 11 2 17 10 17 1 @MOLECULE ZINC00001084 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0684 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4126 3 C2 0.0085 -0.7996 -1.0853 C.2 1 <0> 0.2683 4 N2 0.0275 -2.0544 -0.7142 N.2 1 <0> -0.4991 5 C3 0.0343 -2.1318 0.6190 C.2 1 <0> 0.3175 6 C4 0.0238 -0.8312 1.1071 C.2 1 <0> -0.1559 7 C5 0.0338 -0.6202 2.5028 C.2 1 <0> 0.5949 8 O1 0.0219 0.5106 2.9550 O.2 1 <0> -0.5132 9 N3 0.0564 -1.6860 3.3300 N.am 1 <0> -0.5520 10 C6 0.0693 -2.9392 2.8440 C.2 1 <0> 0.7070 11 O2 0.0891 -3.8755 3.6197 O.2 1 <0> -0.5319 12 N4 0.0527 -3.1841 1.5201 N.am 1 <0> -0.5109 13 C7 0.0693 -4.5651 1.0316 C.3 1 <0> 0.0891 14 C8 0.0674 -1.4741 4.7795 C.3 1 <0> 0.0836 15 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0879 16 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0987 17 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.1006 18 H4 -0.0012 -0.4540 -2.1085 H 1 <0> 0.2318 19 H5 1.1010 -4.8936 0.9058 H 1 <0> 0.0732 20 H6 -0.4324 -5.2114 1.7518 H 1 <0> 0.0936 21 H7 -0.4482 -4.6180 0.0738 H 1 <0> 0.0925 22 H8 -0.9574 -1.4357 5.1489 H 1 <0> 0.0769 23 H9 0.5971 -2.2951 5.2627 H 1 <0> 0.0968 24 H10 0.5705 -0.5340 5.0055 H 1 <0> 0.0949 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 18 1 9 4 5 1 10 5 12 1 11 5 6 2 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 14 1 17 10 11 2 18 10 12 am 19 12 13 1 20 13 19 1 21 13 20 1 22 13 21 1 23 14 22 1 24 14 23 1 25 14 24 1 @MOLECULE ZINC13424730 52 55 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one @ATOM 1 C1 3.4572 3.2959 2.5257 C.ar 1 <0> -0.0330 2 C2 3.7357 4.6084 2.2137 C.ar 1 <0> -0.1482 3 C3 3.6062 5.5972 3.1813 C.ar 1 <0> 0.1337 4 C4 3.1905 5.2681 4.4657 C.ar 1 <0> -0.1536 5 C5 2.9052 3.9590 4.7853 C.ar 1 <0> -0.0633 6 C6 3.0340 2.9609 3.8151 C.ar 1 <0> -0.0908 7 C7 2.7303 1.5580 4.1526 C.2 1 <0> 0.1717 8 C8 1.8900 0.8554 3.3422 C.2 1 <0> -0.0736 9 C9 1.5828 -0.4937 3.6569 C.2 1 <0> 0.4082 10 O1 0.8301 -1.1526 2.9573 O.2 1 <0> -0.4052 11 C10 2.2109 -1.0690 4.8570 C.ar 1 <0> -0.2554 12 C11 1.9669 -2.3944 5.2407 C.ar 1 <0> 0.2236 13 C12 2.5704 -2.8958 6.3785 C.ar 1 <0> -0.2055 14 C13 3.4131 -2.0890 7.1361 C.ar 1 <0> 0.1916 15 C14 3.6603 -0.7777 6.7620 C.ar 1 <0> -0.1825 16 C15 3.0634 -0.2560 5.6241 C.ar 1 <0> 0.1761 17 O2 3.2921 1.0198 5.2485 O.3 1 <0> -0.2066 18 O3 4.0007 -2.5917 8.2519 O.3 1 <0> -0.4875 19 O4 1.1437 -3.1798 4.5008 O.3 1 <0> -0.4664 20 O5 1.3454 1.4444 2.2428 O.3 1 <0> -0.2979 21 C16 0.1452 2.1955 2.4367 C.3 1 <0> 0.2148 22 H1 0.2600 2.8473 3.3028 H 1 <0> 0.1004 23 C17 -0.1329 3.0435 1.1928 C.3 1 <0> 0.0674 24 H2 -1.0252 3.6479 1.3560 H 1 <0> 0.0957 25 C18 -0.3535 2.1191 -0.0085 C.3 1 <0> 0.0884 26 H3 0.5561 1.5510 -0.2034 H 1 <0> 0.0810 27 C19 -1.5018 1.1556 0.3068 C.3 1 <0> 0.0873 28 H4 -1.6293 0.4577 -0.5208 H 1 <0> 0.0798 29 C20 -1.1701 0.3794 1.5840 C.3 1 <0> 0.1000 30 H5 -0.2721 -0.2173 1.4238 H 1 <0> 0.1108 31 O6 -0.9464 1.2993 2.6544 O.3 1 <0> -0.3562 32 C21 -2.3387 -0.5422 1.9390 C.3 1 <0> 0.0934 33 O7 -1.9795 -1.3584 3.0555 O.3 1 <0> -0.5480 34 O8 -2.7086 1.8968 0.4968 O.3 1 <0> -0.5502 35 O9 -0.6868 2.9002 -1.1578 O.3 1 <0> -0.5609 36 O10 0.9833 3.8988 0.9386 O.3 1 <0> -0.5468 37 O11 3.8873 6.8889 2.8709 O.3 1 <0> -0.4969 38 H6 3.5624 2.5274 1.7742 H 1 <0> 0.1406 39 H7 4.0595 4.8686 1.2168 H 1 <0> 0.1408 40 H8 3.0913 6.0399 5.2146 H 1 <0> 0.1380 41 H9 2.5828 3.7041 5.7841 H 1 <0> 0.1349 42 H10 2.3870 -3.9164 6.6804 H 1 <0> 0.1499 43 H11 4.3170 -0.1612 7.3578 H 1 <0> 0.1528 44 H12 4.8607 -3.0039 8.0919 H 1 <0> 0.4033 45 H13 1.5945 -3.6744 3.8027 H 1 <0> 0.4009 46 H14 -3.2111 0.0593 2.1944 H 1 <0> 0.0576 47 H15 -2.5729 -1.1775 1.0848 H 1 <0> 0.0563 48 H16 -2.6748 -1.9690 3.3362 H 1 <0> 0.3742 49 H17 -2.9763 2.4166 -0.2734 H 1 <0> 0.3851 50 H18 -0.0056 3.5381 -1.4109 H 1 <0> 0.3923 51 H19 1.1821 4.5111 1.6602 H 1 <0> 0.3799 52 H20 4.8096 7.1378 3.0211 H 1 <0> 0.3980 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 36 1 39 25 26 1 40 25 27 1 41 25 35 1 42 27 28 1 43 27 29 1 44 27 34 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 1 49 32 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC00001082 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0148 2 N1 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.3431 3 C2 0.0051 -0.6386 -1.1552 C.ar 1 <0> 0.0941 4 C3 0.0236 -2.0206 -1.2125 C.ar 1 <0> -0.1323 5 C4 0.0392 -2.7474 -0.0352 C.ar 1 <0> 0.0204 6 C5 0.0355 -2.0461 1.1779 C.ar 1 <0> -0.1265 7 C6 0.0217 -0.6494 1.1492 C.ar 1 <0> 0.1393 8 C7 0.0515 -2.7701 2.4633 C.2 1 <0> 0.5207 9 O1 0.0682 -3.9928 2.4762 O.co2 1 <0> -0.6445 10 O2 0.0481 -2.1475 3.5159 O.co2 1 <0> -0.6542 11 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1149 12 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.1165 13 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.1195 14 H4 -0.0074 -0.0693 -2.0728 H 1 <0> 0.1967 15 H5 0.0256 -2.5271 -2.1664 H 1 <0> 0.1778 16 H6 0.0534 -3.8272 -0.0509 H 1 <0> 0.1766 17 H7 0.0233 -0.0946 2.0758 H 1 <0> 0.2091 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 16 1 13 6 7 ar 14 6 8 1 15 7 17 1 16 8 9 2 17 8 10 1 @MOLECULE ZINC00013245 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3955 0.0097 C.ar 1 <0> -0.0508 2 C2 1.1666 2.0997 0.0022 C.ar 1 <0> -0.1454 3 C3 2.3803 1.4250 -0.0130 C.ar 1 <0> 0.1167 4 C4 2.4077 0.0300 -0.0208 C.ar 1 <0> 0.0657 5 C5 1.2268 -0.6837 -0.0133 C.ar 1 <0> -0.0788 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1878 7 C7 -1.2584 -0.7577 0.0100 C.2 1 <0> 0.3834 8 O1 -2.3179 -0.1674 0.0233 O.2 1 <0> -0.4551 9 O2 3.5987 -0.6264 -0.0361 O.3 1 <0> -0.4846 10 O3 3.5435 2.1248 -0.0208 O.3 1 <0> -0.4862 11 H1 -0.9592 1.9229 0.0261 H 1 <0> 0.1419 12 H2 1.1507 3.1796 0.0078 H 1 <0> 0.1413 13 H3 1.2468 -1.7635 -0.0197 H 1 <0> 0.1451 14 H4 -1.2419 -1.8376 0.0040 H 1 <0> 0.1101 15 H5 3.9519 -0.8210 0.8428 H 1 <0> 0.3899 16 H6 3.8891 2.3231 0.8603 H 1 <0> 0.3945 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC04517830 35 37 0 0 0 SMALL USER_CHARGES 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol @ATOM 1 C1 2.7185 -2.4483 0.4989 C.3 1 <0> 0.0306 2 O1 1.6541 -1.5785 0.8896 O.3 1 <0> -0.3414 3 C2 1.4796 -0.4507 0.0295 C.3 1 <0> 0.0572 4 H1 1.8364 -0.6732 -0.9762 H 1 <0> 0.1107 5 C3 2.1925 0.8037 0.6040 C.3 1 <0> 0.0532 6 H2 3.2222 0.8662 0.2518 H 1 <0> 0.0928 7 C4 1.3259 1.9371 -0.0002 C.3 1 <0> 0.0466 8 H3 1.6416 2.1514 -1.0212 H 1 <0> 0.1011 9 O2 -0.0173 1.4282 0.0099 O.3 1 <0> -0.3425 10 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3088 11 H4 -0.4812 -0.3755 -0.9017 H 1 <0> 0.1282 12 N1 -0.6943 -0.5171 1.1845 N.pl3 1 <0> -0.4604 13 C6 -0.8877 0.1482 2.3585 C.2 1 <0> 0.2961 14 N2 -1.5445 -0.6042 3.1928 N.2 1 <0> -0.4657 15 C7 -1.8136 -1.7967 2.6091 C.ar 1 <0> -0.0644 16 C8 -1.2764 -1.7529 1.3113 C.ar 1 <0> 0.3102 17 N3 -1.4133 -2.8115 0.5196 N.ar 1 <0> -0.5354 18 C9 -2.0453 -3.8869 0.9405 C.ar 1 <0> 0.3396 19 N4 -2.5691 -3.9735 2.1495 N.ar 1 <0> -0.5774 20 C10 -2.4745 -2.9685 3.0143 C.ar 1 <0> 0.4424 21 N5 -3.0286 -3.0678 4.2785 N.pl3 1 <0> -0.7445 22 C11 1.4229 3.1971 0.8623 C.3 1 <0> 0.0742 23 O3 0.6584 4.2449 0.2626 O.3 1 <0> -0.5617 24 O4 2.1383 0.8181 2.0319 O.3 1 <0> -0.5295 25 H5 2.7856 -3.2787 1.2017 H 1 <0> 0.0902 26 H6 2.5237 -2.8340 -0.5018 H 1 <0> 0.0471 27 H7 3.6579 -1.8955 0.4988 H 1 <0> 0.0436 28 H8 -0.5465 1.1517 2.5655 H 1 <0> 0.2142 29 H9 -2.1386 -4.7300 0.2720 H 1 <0> 0.2025 30 H10 -2.3120 -2.9528 4.9665 H 1 <0> 0.3681 31 H11 -3.4824 -3.8822 4.5466 H 1 <0> 0.3715 32 H12 1.0326 2.9867 1.8581 H 1 <0> 0.0627 33 H13 2.4654 3.5058 0.9386 H 1 <0> 0.0644 34 H14 0.6744 5.0759 0.7569 H 1 <0> 0.3863 35 H15 2.5710 1.5836 2.4342 H 1 <0> 0.3804 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 24 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 10 11 1 17 10 12 1 18 12 16 1 19 12 13 1 20 13 14 2 21 13 28 1 22 14 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 18 19 ar 28 18 29 1 29 19 20 ar 30 20 21 1 31 21 30 1 32 21 31 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC17129257 28 29 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-8H-pteridin-4-one @ATOM 1 C1 -3.5178 -0.9870 1.1372 C.3 1 <0> -0.1417 2 C2 -2.1469 -0.3104 1.1996 C.3 1 <0> 0.1258 3 H1 -1.6400 -0.5235 2.1523 H 1 <0> 0.0581 4 C3 -1.3004 -0.7620 0.0077 C.3 1 <0> 0.1477 5 H2 -1.1139 -1.8459 0.0288 H 1 <0> 0.0794 6 C4 0.0021 -0.0041 0.0006 C.ar 1 <0> -0.0148 7 C5 1.1926 -0.7023 -0.0141 C.ar 1 <0> 0.1496 8 N1 2.3682 -0.0468 -0.0201 N.ar 1 <0> -0.4400 9 H3 4.6750 5.1259 -0.0146 H 1 <0> 0.4416 10 C6 2.3597 1.3171 -0.0127 C.ar 1 <0> 0.3707 11 N2 3.4793 2.0283 -0.0188 N.2 1 <0> -0.5866 12 C7 3.4563 3.3536 -0.0120 C.2 1 <0> 0.6763 13 N3 2.3405 4.0671 0.0022 N.am 1 <0> -0.6585 14 C8 1.1417 3.4728 0.0096 C.2 1 <0> 0.5778 15 O1 0.1098 4.1260 0.0231 O.2 1 <0> -0.4712 16 C9 1.1149 1.9981 0.0021 C.ar 1 <0> -0.0758 17 N4 -0.0158 1.3166 0.0086 N.ar 1 <0> -0.3332 18 N5 4.6595 4.0260 -0.0200 N.pl3 1 <0> -0.8384 19 O2 -2.0093 -0.5023 -1.2055 O.3 1 <0> -0.5663 20 O3 -2.3133 1.1082 1.1553 O.3 1 <0> -0.5880 21 H4 -4.1262 -0.6623 1.9941 H 1 <0> 0.0615 22 H5 -3.3896 -2.0789 1.1712 H 1 <0> 0.0677 23 H6 -4.0229 -0.7061 0.2013 H 1 <0> 0.0744 24 H7 1.1776 -1.7022 -0.0199 H 1 <0> 0.1643 25 H8 5.6043 3.4627 -0.0318 H 1 <0> 0.4607 26 H9 2.3904 5.1659 0.0081 H 1 <0> 0.4510 27 H10 -1.5560 -0.7617 -2.1737 H 1 <0> 0.4030 28 H11 -1.4329 1.7667 1.1899 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 19 1 10 4 6 1 11 6 17 ar 12 6 7 ar 13 7 24 1 14 7 8 ar 15 8 10 ar 16 9 18 1 17 10 16 ar 18 10 11 1 19 11 12 2 20 12 18 1 21 12 13 1 22 13 14 am 23 13 26 1 24 14 15 2 25 14 16 1 26 16 17 ar 27 18 25 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC00013156 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9876 -0.2372 1.1188 C.ar 1 <0> -0.0963 2 C2 2.1766 0.4622 1.0718 C.ar 1 <0> -0.1027 3 C3 2.3831 1.4158 0.0762 C.ar 1 <0> -0.0015 4 C4 1.3850 1.6578 -0.8682 C.ar 1 <0> -0.0085 5 C5 0.1984 0.9513 -0.8110 C.ar 1 <0> -0.0290 6 C6 0.0007 0.0058 0.1808 C.ar 1 <0> -0.0923 7 Cl1 -1.0456 1.2499 -1.9844 Cl 1 <0> -0.0404 8 Cl2 1.6326 2.8438 -2.1115 Cl 1 <0> -0.0271 9 C7 3.6578 2.1699 0.0214 C.ar 1 <0> -0.0586 10 C8 4.8924 1.4922 0.0629 C.ar 1 <0> 0.4747 11 N1 6.0110 2.2079 0.0113 N.ar 1 <0> -0.5903 12 C9 5.9357 3.5303 -0.0773 C.ar 1 <0> 0.5505 13 N2 4.7617 4.1475 -0.1145 N.ar 1 <0> -0.3691 14 N3 3.6541 3.4935 -0.0730 N.ar 1 <0> -0.0942 15 N4 7.0997 4.2767 -0.1312 N.pl3 1 <0> -0.8051 16 N5 4.9391 0.1128 0.1559 N.pl3 1 <0> -0.8150 17 H1 0.8292 -0.9792 1.8874 H 1 <0> 0.1461 18 H2 2.9457 0.2711 1.8055 H 1 <0> 0.1409 19 H3 -0.9277 -0.5444 0.2219 H 1 <0> 0.1472 20 H4 7.9620 3.8332 -0.1042 H 1 <0> 0.4168 21 H5 7.0534 5.2434 -0.1960 H 1 <0> 0.4219 22 H6 4.1220 -0.4057 0.0904 H 1 <0> 0.4179 23 H7 5.7891 -0.3360 0.2865 H 1 <0> 0.4141 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 19 1 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 10 16 1 17 11 12 ar 18 12 13 ar 19 12 15 1 20 13 14 ar 21 15 20 1 22 15 21 1 23 16 22 1 24 16 23 1 @MOLECULE ZINC04517834 35 37 0 0 0 SMALL USER_CHARGES 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol @ATOM 1 C1 -5.1368 5.3994 -3.0460 C.3 1 <0> 0.0320 2 O1 -4.9633 5.7475 -1.6710 O.3 1 <0> -0.3584 3 C2 -3.7274 6.4074 -1.3899 C.3 1 <0> 0.0563 4 H1 -2.9643 6.1144 -2.1110 H 1 <0> 0.0974 5 C3 -3.9185 7.9406 -1.3968 C.3 1 <0> 0.0581 6 H2 -4.9558 8.1952 -1.6146 H 1 <0> 0.0976 7 C4 -3.5453 8.3718 0.0389 C.3 1 <0> 0.0539 8 H3 -4.4391 8.4406 0.6589 H 1 <0> 0.0995 9 O2 -2.6760 7.3256 0.5242 O.3 1 <0> -0.3458 10 C5 -3.2612 6.0937 0.0491 C.3 1 <0> 0.3125 11 H4 -4.1112 5.8111 0.6702 H 1 <0> 0.1245 12 N1 -2.2602 5.0240 0.0391 N.pl3 1 <0> -0.4722 13 C6 -0.9067 5.1860 0.0338 C.2 1 <0> 0.2829 14 N2 -0.3199 4.0245 0.0252 N.2 1 <0> -0.4668 15 C7 -1.2568 3.0459 0.0304 C.ar 1 <0> -0.1000 16 C8 -2.5131 3.6756 0.0334 C.ar 1 <0> 0.3022 17 N3 -3.6109 2.9267 0.0346 N.ar 1 <0> -0.5309 18 C9 -3.5269 1.6129 0.0275 C.ar 1 <0> 0.3485 19 N4 -2.3698 0.9768 0.0186 N.ar 1 <0> -0.5473 20 C10 -1.2188 1.6414 0.0168 C.ar 1 <0> 0.4559 21 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7510 22 C11 -2.8061 9.7113 0.0175 C.3 1 <0> 0.0796 23 O3 -2.5732 10.1483 1.3579 O.3 1 <0> -0.5637 24 O4 -3.0442 8.5499 -2.3488 O.3 1 <0> -0.5494 25 H5 -5.1085 6.3024 -3.6558 H 1 <0> 0.0478 26 H6 -4.3360 4.7274 -3.3545 H 1 <0> 0.0439 27 H7 -6.0983 4.9028 -3.1766 H 1 <0> 0.0972 28 H8 -0.3965 6.1379 0.0369 H 1 <0> 0.2266 29 H9 -4.4384 1.0338 0.0287 H 1 <0> 0.2103 30 H10 0.0554 0.3907 0.8227 H 1 <0> 0.3678 31 H11 0.8223 1.4622 0.0021 H 1 <0> 0.3833 32 H12 -1.8524 9.5918 -0.4966 H 1 <0> 0.0688 33 H13 -3.4109 10.4517 -0.5062 H 1 <0> 0.0660 34 H14 -2.1074 10.9933 1.4208 H 1 <0> 0.3871 35 H15 -3.1225 9.5127 -2.3949 H 1 <0> 0.3858 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 24 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 10 11 1 17 10 12 1 18 12 16 1 19 12 13 1 20 13 14 2 21 13 28 1 22 14 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 18 19 ar 28 18 29 1 29 19 20 ar 30 20 21 1 31 21 30 1 32 21 31 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC00897751 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3251 0.0093 C.ar 1 <0> 0.6558 2 N1 1.1261 2.0054 0.0021 N.ar 1 <0> -0.6819 3 C2 2.2863 1.3565 -0.0124 C.ar 1 <0> 0.6558 4 N2 2.3043 0.0273 -0.0197 N.ar 1 <0> -0.6819 5 C3 1.1622 -0.6530 -0.0120 C.ar 1 <0> 0.6558 6 N3 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.6818 7 N4 1.1809 -2.0330 -0.0200 N.pl3 1 <0> -0.8078 8 N5 3.4719 2.0627 -0.0204 N.pl3 1 <0> -0.8078 9 N6 -1.2203 1.9988 0.0302 N.pl3 1 <0> -0.8078 10 H1 2.0274 -2.5065 -0.0313 H 1 <0> 0.4169 11 H2 0.3476 -2.5294 -0.0144 H 1 <0> 0.4169 12 H3 3.4588 3.0326 -0.0154 H 1 <0> 0.4170 13 H4 4.3184 1.5892 -0.0310 H 1 <0> 0.4170 14 H5 -2.0536 1.5024 0.0395 H 1 <0> 0.4169 15 H6 -1.2335 2.9687 0.0355 H 1 <0> 0.4170 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 9 14 1 15 9 15 1 @MOLECULE ZINC13424740 53 56 0 0 0 SMALL USER_CHARGES 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one @ATOM 1 C1 1.1528 3.4404 0.1840 C.ar 1 <0> -0.0438 2 C2 1.1656 2.0618 0.1761 C.ar 1 <0> -0.1785 3 C3 -0.0165 1.3546 0.0104 C.ar 1 <0> 0.1287 4 C4 -1.2223 2.0345 -0.1548 C.ar 1 <0> 0.0752 5 C5 -1.2439 3.4157 -0.1423 C.ar 1 <0> -0.0508 6 C6 -0.0528 4.1286 0.0247 C.ar 1 <0> -0.0945 7 C7 -0.0689 5.6030 0.0333 C.2 1 <0> 0.1784 8 C8 -0.9837 6.2446 0.8132 C.2 1 <0> -0.0747 9 C9 -1.0119 7.6632 0.8323 C.2 1 <0> 0.4086 10 O1 -1.8168 8.2723 1.5188 O.2 1 <0> -0.4382 11 C10 -0.0327 8.3714 -0.0073 C.ar 1 <0> -0.2622 12 C11 0.0112 9.7713 -0.0491 C.ar 1 <0> 0.2207 13 C12 0.9460 10.3995 -0.8504 C.ar 1 <0> -0.2057 14 C13 1.8359 9.6458 -1.6086 C.ar 1 <0> 0.1946 15 C14 1.7984 8.2610 -1.5724 C.ar 1 <0> -0.1807 16 C15 0.8679 7.6122 -0.7747 C.ar 1 <0> 0.1811 17 O2 0.8227 6.2644 -0.7243 O.3 1 <0> -0.2047 18 O3 2.7506 10.2731 -2.3915 O.3 1 <0> -0.4881 19 O4 -0.8579 10.5049 0.6914 O.3 1 <0> -0.4730 20 O5 -1.8627 5.5307 1.5680 O.3 1 <0> -0.4552 21 O6 -2.3782 1.3380 -0.3226 O.3 1 <0> -0.4810 22 O7 0.0018 -0.0041 0.0034 O.3 1 <0> -0.3066 23 C16 1.2720 -0.6366 0.1718 C.3 1 <0> 0.2113 24 H1 1.7399 -0.2745 1.0873 H 1 <0> 0.1169 25 C17 1.0795 -2.1527 0.2620 C.3 1 <0> 0.0669 26 H2 2.0432 -2.6328 0.4321 H 1 <0> 0.1020 27 C18 0.4770 -2.6620 -1.0510 C.3 1 <0> 0.0841 28 H3 -0.5087 -2.2198 -1.1957 H 1 <0> 0.0834 29 C19 1.3940 -2.2605 -2.2104 C.3 1 <0> 0.0901 30 H4 0.9453 -2.5707 -3.1540 H 1 <0> 0.0844 31 C20 1.5744 -0.7402 -2.2051 C.3 1 <0> 0.1015 32 H5 0.6095 -0.2591 -2.3646 H 1 <0> 0.0904 33 O8 2.1091 -0.3297 -0.9450 O.3 1 <0> -0.3545 34 C21 2.5370 -0.3368 -3.3238 C.3 1 <0> 0.0893 35 O9 2.6152 1.0884 -3.3940 O.3 1 <0> -0.5653 36 O10 2.6655 -2.8940 -2.0551 O.3 1 <0> -0.5495 37 O11 0.3618 -4.0856 -1.0036 O.3 1 <0> -0.5594 38 O12 0.1962 -2.4584 1.3430 O.3 1 <0> -0.5504 39 H6 2.0744 3.9884 0.3135 H 1 <0> 0.1366 40 H7 2.0981 1.5310 0.2997 H 1 <0> 0.1464 41 H8 -2.1779 3.9436 -0.2660 H 1 <0> 0.1496 42 H9 0.9855 11.4781 -0.8878 H 1 <0> 0.1508 43 H10 2.4945 7.6866 -2.1656 H 1 <0> 0.1549 44 H11 2.4419 10.4529 -3.2901 H 1 <0> 0.4052 45 H12 -0.5359 10.7196 1.5776 H 1 <0> 0.4039 46 H13 -1.5426 5.3271 2.4574 H 1 <0> 0.3851 47 H14 -2.8358 1.1303 0.5036 H 1 <0> 0.3901 48 H15 3.5262 -0.7452 -3.1170 H 1 <0> 0.0682 49 H16 2.1738 -0.7279 -4.2742 H 1 <0> 0.0640 50 H17 3.2091 1.4162 -4.0831 H 1 <0> 0.3836 51 H18 2.6249 -3.8601 -2.0454 H 1 <0> 0.3892 52 H19 -0.2004 -4.4111 -0.2873 H 1 <0> 0.3946 53 H20 0.5131 -2.1596 2.2064 H 1 <0> 0.3870 @BOND 1 1 6 ar 2 1 2 ar 3 1 39 1 4 2 3 ar 5 2 40 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 44 1 31 19 45 1 32 20 46 1 33 21 47 1 34 22 23 1 35 23 24 1 36 23 33 1 37 23 25 1 38 25 26 1 39 25 27 1 40 25 38 1 41 27 28 1 42 27 29 1 43 27 37 1 44 29 30 1 45 29 31 1 46 29 36 1 47 31 32 1 48 31 33 1 49 31 34 1 50 34 35 1 51 34 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 56 38 53 1 @MOLECULE ZINC03871563 47 50 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 0.0753 3.8215 -1.7049 C.3 1 <0> -0.1468 2 C2 -1.1646 3.0038 -1.3102 C.3 1 <0> -0.0185 3 C3 -2.2031 3.2284 -2.4043 C.3 1 <0> -0.1104 4 C4 -1.8166 2.5452 -3.7129 C.3 1 <0> -0.1593 5 C5 -1.6338 1.0671 -3.4390 C.2 1 <0> 0.3864 6 O1 -2.0280 0.2273 -4.2281 O.2 1 <0> -0.4616 7 C6 -0.9701 0.6822 -2.1926 C.2 1 <0> -0.2451 8 C7 -0.7367 1.5743 -1.2269 C.2 1 <0> -0.0084 9 C8 -0.0127 1.0882 0.0080 C.3 1 <0> -0.0948 10 C9 -0.7153 1.5635 1.2563 C.3 1 <0> -0.1133 11 C10 -1.0268 3.0509 1.2749 C.3 1 <0> -0.0563 12 H1 -0.1122 3.6002 1.4900 H 1 <0> 0.0805 13 C11 -1.6590 3.5691 -0.0027 C.3 1 <0> -0.0743 14 H2 -1.3445 4.6305 -0.0539 H 1 <0> 0.0693 15 C12 -3.1764 3.6417 0.1215 C.3 1 <0> -0.1197 16 C13 -3.5464 4.7773 1.0989 C.3 1 <0> -0.1056 17 C14 -2.6602 4.6727 2.3204 C.3 1 <0> -0.1185 18 C15 -2.0438 3.2608 2.3976 C.3 1 <0> -0.0788 19 H3 -2.8335 2.4960 2.3304 H 1 <0> 0.0846 20 C16 -1.4426 3.2544 3.8118 C.3 1 <0> -0.1152 21 C17 -2.4925 4.0424 4.6414 C.3 1 <0> -0.1780 22 C18 -3.3900 4.7647 3.6443 C.2 1 <0> 0.3761 23 O2 -4.4491 5.2937 3.8545 O.2 1 <0> -0.4328 24 C19 -1.5821 5.7563 2.2939 C.3 1 <0> -0.1370 25 H4 0.4479 3.4741 -2.6685 H 1 <0> 0.0599 26 H5 -0.1926 4.8755 -1.7774 H 1 <0> 0.0655 27 H6 0.8500 3.6947 -0.9487 H 1 <0> 0.0610 28 H7 -3.1506 2.7992 -2.0754 H 1 <0> 0.0752 29 H8 -2.3205 4.2956 -2.5702 H 1 <0> 0.0841 30 H9 -2.5451 2.6765 -4.3853 H 1 <0> 0.0832 31 H10 -0.8964 2.9705 -4.1130 H 1 <0> 0.1006 32 H11 -0.6577 -0.3447 -2.0460 H 1 <0> 0.1317 33 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0783 34 H13 1.0120 1.4550 0.0002 H 1 <0> 0.0842 35 H14 -1.6552 1.0193 1.3536 H 1 <0> 0.0627 36 H15 -0.0935 1.3316 2.1196 H 1 <0> 0.0705 37 H16 -3.6267 3.8649 -0.8458 H 1 <0> 0.0767 38 H17 -3.5617 2.6952 0.4928 H 1 <0> 0.0651 39 H18 -4.5946 4.6748 1.3903 H 1 <0> 0.0699 40 H19 -3.4013 5.7433 0.6109 H 1 <0> 0.0717 41 H20 -1.3586 2.2315 4.1855 H 1 <0> 0.0752 42 H21 -0.4728 3.7449 3.8361 H 1 <0> 0.0796 43 H22 -3.0194 3.4051 5.2037 H 1 <0> 0.0851 44 H23 -1.9910 4.7668 5.2840 H 1 <0> 0.0996 45 H24 -0.9430 5.6117 1.4228 H 1 <0> 0.0734 46 H25 -2.0542 6.7373 2.2394 H 1 <0> 0.0611 47 H26 -0.9805 5.6925 3.2006 H 1 <0> 0.0630 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 32 1 18 8 9 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 17 1 34 16 39 1 35 16 40 1 36 17 22 1 37 17 18 1 38 17 24 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 43 1 46 21 44 1 47 22 23 2 48 24 45 1 49 24 46 1 50 24 47 1 @MOLECULE ZINC03871564 47 50 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 1.2423 3.6593 -1.2646 C.3 1 <0> -0.1483 2 C2 -0.1412 3.9437 -1.8463 C.3 1 <0> -0.0210 3 C3 -0.0688 3.6012 -3.3337 C.3 1 <0> -0.1110 4 C4 0.6303 4.6805 -4.1519 C.3 1 <0> -0.1585 5 C5 -0.0832 5.9956 -3.9237 C.2 1 <0> 0.3873 6 O1 -0.3689 6.7355 -4.8451 O.2 1 <0> -0.4584 7 C6 -0.4101 6.3378 -2.5365 C.2 1 <0> -0.2416 8 C7 -0.4400 5.3925 -1.6020 C.2 1 <0> -0.0176 9 C8 -0.8257 5.8098 -0.1925 C.3 1 <0> -0.0986 10 C9 -2.0629 4.9930 0.1824 C.3 1 <0> -0.1117 11 C10 -1.7391 3.5033 0.1369 C.3 1 <0> -0.0648 12 H1 -2.7150 2.9975 0.2889 H 1 <0> 0.0765 13 C11 -1.1986 3.0498 -1.2087 C.3 1 <0> -0.0606 14 H2 -2.0788 3.0980 -1.9094 H 1 <0> 0.0639 15 C12 -0.7694 1.5892 -1.2224 C.3 1 <0> -0.1084 16 C13 -0.0129 1.1000 0.0081 C.3 1 <0> -0.0983 17 C14 -0.6899 1.5569 1.2774 C.3 1 <0> -0.1179 18 C15 -0.8084 3.0993 1.2478 C.3 1 <0> -0.0781 19 H3 0.1812 3.5552 1.1096 H 1 <0> 0.0857 20 C16 -1.2770 3.3893 2.6820 C.3 1 <0> -0.1155 21 C17 -0.4028 2.4126 3.5161 C.3 1 <0> -0.1762 22 C18 0.0707 1.3225 2.5599 C.2 1 <0> 0.3774 23 O2 0.8774 0.4547 2.7727 O.2 1 <0> -0.4344 24 C19 -2.0539 0.8807 1.4109 C.3 1 <0> -0.1380 25 H4 1.5076 2.6185 -1.4502 H 1 <0> 0.0697 26 H5 1.9765 4.3113 -1.7378 H 1 <0> 0.0581 27 H6 1.2301 3.8451 -0.1906 H 1 <0> 0.0629 28 H7 0.4708 2.6608 -3.4469 H 1 <0> 0.0829 29 H8 -1.0861 3.4726 -3.7060 H 1 <0> 0.0686 30 H9 1.5850 4.7519 -3.8629 H 1 <0> 0.0914 31 H10 0.5858 4.4211 -5.2137 H 1 <0> 0.0927 32 H11 -0.6250 7.3635 -2.2724 H 1 <0> 0.1342 33 H12 -0.0142 5.5988 0.4985 H 1 <0> 0.0848 34 H13 -1.0650 6.8718 -0.1757 H 1 <0> 0.0774 35 H14 -2.3891 5.2636 1.1865 H 1 <0> 0.0755 36 H15 -2.8657 5.2076 -0.5260 H 1 <0> 0.0674 37 H16 -0.1518 1.4070 -2.1137 H 1 <0> 0.0689 38 H17 -1.6683 0.9677 -1.3581 H 1 <0> 0.0620 39 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.0645 40 H19 1.0267 1.4280 -0.0001 H 1 <0> 0.0688 41 H20 -1.0560 4.4246 2.9510 H 1 <0> 0.0764 42 H21 -2.3359 3.1829 2.8078 H 1 <0> 0.0794 43 H22 -0.9492 2.0293 4.2608 H 1 <0> 0.0905 44 H23 0.4571 2.9454 3.9264 H 1 <0> 0.0954 45 H24 -1.9227 -0.2012 1.4304 H 1 <0> 0.0611 46 H25 -2.5315 1.2055 2.3353 H 1 <0> 0.0623 47 H26 -2.6803 1.1555 0.5623 H 1 <0> 0.0733 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 32 1 18 8 9 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 17 1 34 16 39 1 35 16 40 1 36 17 22 1 37 17 18 1 38 17 24 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 43 1 46 21 44 1 47 22 23 2 48 24 45 1 49 24 46 1 50 24 47 1 @MOLECULE ZINC00057416 35 37 0 0 0 SMALL USER_CHARGES 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol @ATOM 1 C1 3.5700 3.0563 -3.6685 C.3 1 <0> 0.0297 2 O1 4.1830 2.7955 -2.4043 O.3 1 <0> -0.3622 3 C2 4.0375 3.8563 -1.4580 C.3 1 <0> 0.0538 4 H1 3.1318 4.4274 -1.6622 H 1 <0> 0.1063 5 C3 5.2763 4.7795 -1.4804 C.3 1 <0> 0.0576 6 H2 6.0021 4.4269 -2.2132 H 1 <0> 0.0932 7 C4 5.8525 4.6691 -0.0513 C.3 1 <0> 0.0526 8 H3 5.4784 5.4809 0.5724 H 1 <0> 0.0995 9 O2 5.3776 3.3970 0.4408 O.3 1 <0> -0.3485 10 C5 4.0119 3.2974 -0.0181 C.3 1 <0> 0.3142 11 H4 3.3539 3.8976 0.6103 H 1 <0> 0.1248 12 N1 3.5758 1.8988 -0.0216 N.pl3 1 <0> -0.4596 13 C6 4.3848 0.8017 -0.0350 C.2 1 <0> 0.2990 14 N2 3.6643 -0.2821 -0.0342 N.2 1 <0> -0.4725 15 C7 2.3509 0.0496 -0.0202 C.ar 1 <0> -0.0949 16 C8 2.2783 1.4529 -0.0120 C.ar 1 <0> 0.3003 17 N3 1.0852 2.0379 0.0026 N.ar 1 <0> -0.5427 18 C9 -0.0158 1.3162 0.0093 C.ar 1 <0> 0.3472 19 N4 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5487 20 C10 1.1482 -0.6769 -0.0126 C.ar 1 <0> 0.4548 21 N5 1.1568 -2.0607 -0.0196 N.pl3 1 <0> -0.7510 22 C11 7.3819 4.6876 -0.0909 C.3 1 <0> 0.0831 23 O3 7.8928 4.7020 1.2436 O.3 1 <0> -0.5641 24 O4 4.8918 6.1265 -1.7626 O.3 1 <0> -0.5486 25 H5 3.7249 2.2040 -4.3302 H 1 <0> 0.0928 26 H6 2.5012 3.2173 -3.5277 H 1 <0> 0.0466 27 H7 4.0162 3.9464 -4.1120 H 1 <0> 0.0493 28 H8 5.4644 0.8280 -0.0448 H 1 <0> 0.2231 29 H9 -0.9695 1.8231 0.0165 H 1 <0> 0.2091 30 H10 0.6955 -2.4010 0.7998 H 1 <0> 0.3672 31 H11 1.9998 -2.5404 -0.0303 H 1 <0> 0.3832 32 H12 7.7428 3.7987 -0.6084 H 1 <0> 0.0624 33 H13 7.7210 5.5785 -0.6194 H 1 <0> 0.0667 34 H14 8.8583 4.7142 1.2951 H 1 <0> 0.3870 35 H15 5.6311 6.7493 -1.7886 H 1 <0> 0.3894 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 24 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 10 11 1 17 10 12 1 18 12 16 1 19 12 13 1 20 13 14 2 21 13 28 1 22 14 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 18 19 ar 28 18 29 1 29 19 20 ar 30 20 21 1 31 21 30 1 32 21 31 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC13424746 51 54 0 0 0 SMALL USER_CHARGES 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one @ATOM 1 C1 -6.2726 5.8763 0.2014 C.ar 1 <0> -0.0615 2 C2 -6.8876 5.9395 1.4322 C.ar 1 <0> -0.1471 3 C3 -6.2687 5.3915 2.5494 C.ar 1 <0> 0.1350 4 C4 -5.0307 4.7717 2.4289 C.ar 1 <0> -0.1489 5 C5 -4.4115 4.6986 1.2009 C.ar 1 <0> -0.0596 6 C6 -5.0301 5.2488 0.0747 C.ar 1 <0> -0.0833 7 C7 -4.3708 5.1728 -1.2426 C.2 1 <0> 0.2070 8 C8 -4.9974 5.7174 -2.3201 C.2 1 <0> -0.3098 9 C9 -4.3801 5.6540 -3.5918 C.2 1 <0> 0.4247 10 O1 -4.9136 6.1315 -4.5801 O.2 1 <0> -0.4548 11 C10 -3.0688 4.9888 -3.6762 C.ar 1 <0> -0.2720 12 C11 -2.3851 4.8810 -4.8938 C.ar 1 <0> 0.2258 13 C12 -1.1556 4.2500 -4.9307 C.ar 1 <0> -0.2156 14 C13 -0.6034 3.7271 -3.7663 C.ar 1 <0> 0.2424 15 C14 -1.2745 3.8306 -2.5578 C.ar 1 <0> -0.1551 16 C15 -2.5110 4.4549 -2.5020 C.ar 1 <0> 0.1941 17 O2 -3.1754 4.5684 -1.3324 O.3 1 <0> -0.2185 18 C16 -0.6623 3.2588 -1.3051 C.3 1 <0> 0.1526 19 H1 -1.1817 3.6557 -0.4328 H 1 <0> 0.0980 20 C17 -0.7897 1.7333 -1.3250 C.3 1 <0> 0.0954 21 H2 -1.8438 1.4558 -1.3285 H 1 <0> 0.0800 22 C18 -0.1124 1.1558 -0.0784 C.3 1 <0> 0.0409 23 H3 -0.1504 0.0670 -0.1141 H 1 <0> 0.0702 24 C19 1.3479 1.6168 -0.0444 C.3 1 <0> 0.0523 25 H4 1.8754 1.2201 -0.9118 H 1 <0> 0.0881 26 C20 1.3928 3.1468 -0.0739 C.3 1 <0> 0.1057 27 H5 2.4305 3.4797 -0.0930 H 1 <0> 0.1169 28 O3 0.7190 3.6193 -1.2422 O.3 1 <0> -0.3236 29 C21 0.7016 3.7016 1.1732 C.3 1 <0> 0.0326 30 O4 0.8762 5.1190 1.2238 O.3 1 <0> -0.5686 31 O5 1.9703 1.1438 1.1519 O.3 1 <0> -0.5563 32 O6 -0.7875 1.6195 1.0926 O.3 1 <0> -0.5498 33 O7 -0.1548 1.2164 -2.4962 O.3 1 <0> -0.5503 34 O8 0.6047 3.1098 -3.8135 O.3 1 <0> -0.4642 35 O9 -2.9253 5.3927 -6.0289 O.3 1 <0> -0.4721 36 O10 -6.8755 5.4614 3.7618 O.3 1 <0> -0.4970 37 H6 -6.7519 6.3070 -0.6653 H 1 <0> 0.1414 38 H7 -7.8497 6.4203 1.5302 H 1 <0> 0.1410 39 H8 -4.5536 4.3465 3.2995 H 1 <0> 0.1383 40 H9 -3.4492 4.2170 1.1082 H 1 <0> 0.1389 41 H10 -5.9592 6.1951 -2.2058 H 1 <0> 0.1633 42 H11 -0.6224 4.1631 -5.8659 H 1 <0> 0.1503 43 H12 -0.3623 3.4678 1.1334 H 1 <0> 0.0820 44 H13 1.1398 3.2496 2.0630 H 1 <0> 0.0585 45 H14 0.4628 5.5391 1.9904 H 1 <0> 0.3776 46 H15 1.9734 0.1808 1.2393 H 1 <0> 0.3828 47 H16 -0.4078 1.2941 1.9203 H 1 <0> 0.3888 48 H17 -0.1930 0.2531 -2.5717 H 1 <0> 0.3829 49 H18 0.5543 2.1592 -3.9835 H 1 <0> 0.4006 50 H19 -3.4825 4.7695 -6.5149 H 1 <0> 0.4023 51 H20 -6.6500 6.2529 4.2694 H 1 <0> 0.3982 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 18 1 29 16 17 1 30 18 19 1 31 18 28 1 32 18 20 1 33 20 21 1 34 20 22 1 35 20 33 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 1 40 24 26 1 41 24 31 1 42 26 27 1 43 26 28 1 44 26 29 1 45 29 30 1 46 29 43 1 47 29 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC00000076 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6561 0.1979 0.6253 C.ar 1 <0> -0.1115 2 C2 0.2575 1.2235 0.4695 C.ar 1 <0> -0.1157 3 C3 1.5964 0.9342 0.2837 C.ar 1 <0> -0.1028 4 C4 2.0218 -0.3808 0.2543 C.ar 1 <0> -0.1199 5 C5 1.1083 -1.4064 0.4110 C.ar 1 <0> -0.1068 6 C6 -0.2308 -1.1171 0.5954 C.ar 1 <0> -0.1139 7 C7 3.4813 -0.6962 0.0508 C.3 1 <0> 0.1114 8 H1 3.9886 0.1781 -0.3570 H 1 <0> 0.1344 9 C8 4.1039 -1.0675 1.3720 C.2 1 <0> 0.3775 10 O1 4.2655 -2.2343 1.6595 O.2 1 <0> -0.4397 11 C9 4.5159 -0.0138 2.3133 C.ar 1 <0> -0.1698 12 C10 4.4393 1.3317 1.9396 C.ar 1 <0> -0.0740 13 C11 4.8268 2.3130 2.8273 C.ar 1 <0> -0.1307 14 C12 5.2905 1.9694 4.0853 C.ar 1 <0> -0.0846 15 C13 5.3697 0.6401 4.4624 C.ar 1 <0> -0.1309 16 C14 4.9806 -0.3526 3.5881 C.ar 1 <0> -0.0591 17 O2 3.6098 -1.7895 -0.8603 O.3 1 <0> -0.5341 18 H2 -1.7015 0.4240 0.7749 H 1 <0> 0.1262 19 H3 -0.0748 2.2509 0.4925 H 1 <0> 0.1277 20 H4 2.3101 1.7355 0.1613 H 1 <0> 0.1262 21 H5 1.4406 -2.4337 0.3877 H 1 <0> 0.1227 22 H6 -0.9445 -1.9184 0.7174 H 1 <0> 0.1271 23 H7 4.0780 1.6013 0.9582 H 1 <0> 0.1300 24 H8 4.7686 3.3525 2.5402 H 1 <0> 0.1318 25 H9 5.5925 2.7427 4.7762 H 1 <0> 0.1297 26 H10 5.7329 0.3799 5.4456 H 1 <0> 0.1313 27 H11 5.0387 -1.3893 3.8854 H 1 <0> 0.1337 28 H12 3.1810 -2.6031 -0.5614 H 1 <0> 0.3834 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 9 1 15 7 17 1 16 9 10 2 17 9 11 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 23 1 22 13 14 ar 23 13 24 1 24 14 15 ar 25 14 25 1 26 15 16 ar 27 15 26 1 28 16 27 1 29 17 28 1 @MOLECULE ZINC00002617 35 37 0 0 0 SMALL USER_CHARGES 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol @ATOM 1 C1 -2.2500 -0.7844 0.2555 C.3 1 <0> 0.0336 2 O1 -0.9912 -0.5324 0.8831 O.3 1 <0> -0.3381 3 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0597 4 H1 -0.1326 -0.3894 -1.0087 H 1 <0> 0.0943 5 C3 -0.0189 1.5439 0.0105 C.3 1 <0> 0.0557 6 H2 -0.5225 1.9235 -0.8785 H 1 <0> 0.0865 7 C4 1.4698 1.9419 -0.0015 C.3 1 <0> 0.0530 8 H3 1.7147 2.4883 0.9092 H 1 <0> 0.1007 9 O2 2.2363 0.7275 -0.0640 O.3 1 <0> -0.3480 10 C5 1.4275 -0.3124 0.5270 C.3 1 <0> 0.3124 11 H4 1.4576 -0.2505 1.6148 H 1 <0> 0.1253 12 N1 1.8707 -1.6323 0.0715 N.pl3 1 <0> -0.4725 13 C6 2.6276 -1.8926 -1.0320 C.2 1 <0> 0.2732 14 N2 2.8350 -3.1731 -1.1370 N.2 1 <0> -0.4546 15 C7 2.2262 -3.8141 -0.1105 C.ar 1 <0> -0.0683 16 C8 1.6051 -2.8327 0.6805 C.ar 1 <0> 0.3034 17 N3 0.9370 -3.2063 1.7668 N.ar 1 <0> -0.5246 18 C9 0.8584 -4.4769 2.1023 C.ar 1 <0> 0.3458 19 N4 1.4277 -5.4339 1.3926 N.ar 1 <0> -0.5738 20 C10 2.1095 -5.1571 0.2856 C.ar 1 <0> 0.4466 21 N5 2.7045 -6.1668 -0.4504 N.pl3 1 <0> -0.7429 22 C11 1.7667 2.8081 -1.2272 C.3 1 <0> 0.0771 23 O3 3.1185 3.2681 -1.1692 O.3 1 <0> -0.5627 24 O4 -0.6567 2.0289 1.1937 O.3 1 <0> -0.5307 25 H5 -2.9490 -1.1837 0.9905 H 1 <0> 0.0945 26 H6 -2.6448 0.1457 -0.1534 H 1 <0> 0.0446 27 H7 -2.1166 -1.5074 -0.5492 H 1 <0> 0.0383 28 H8 2.9999 -1.1463 -1.7181 H 1 <0> 0.2261 29 H9 0.3073 -4.7467 2.9910 H 1 <0> 0.2068 30 H10 2.3356 -6.1636 -1.3798 H 1 <0> 0.3692 31 H11 2.6167 -7.0902 -0.1667 H 1 <0> 0.3738 32 H12 1.6221 2.2186 -2.1325 H 1 <0> 0.0588 33 H13 1.0919 3.6640 -1.2394 H 1 <0> 0.0667 34 H14 3.3769 3.8247 -1.9165 H 1 <0> 0.3862 35 H15 -0.6978 2.9933 1.2513 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 24 1 12 7 8 1 13 7 9 1 14 7 22 1 15 9 10 1 16 10 11 1 17 10 12 1 18 12 16 1 19 12 13 1 20 13 14 2 21 13 28 1 22 14 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 18 19 ar 28 18 29 1 29 19 20 ar 30 20 21 1 31 21 30 1 32 21 31 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC03649875 23 22 0 0 0 SMALL USER_CHARGES 2-(2-methylbutanoylamino)acetic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1525 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1038 3 C3 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1110 4 H1 0.2682 3.4868 1.1780 H 1 <0> 0.0941 5 C4 -1.5951 3.6141 0.1043 C.3 1 <0> -0.1457 6 C5 -1.3445 3.5963 2.5713 C.2 1 <0> 0.5061 7 O1 -1.7154 2.7984 3.4061 O.2 1 <0> -0.5593 8 N1 -1.4644 4.9186 2.8028 N.am 1 <0> -0.7049 9 C6 -2.0427 5.3922 4.0627 C.3 1 <0> 0.0752 10 C7 -2.0631 6.8990 4.0710 C.2 1 <0> 0.4590 11 O2 -1.6382 7.5142 3.1218 O.co2 1 <0> -0.6362 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0535 13 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0529 14 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0560 15 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.0667 16 H6 -0.2017 1.2182 2.1499 H 1 <0> 0.0687 17 H7 -1.1648 3.2617 -0.8331 H 1 <0> 0.0660 18 H8 -2.6129 3.2364 0.2016 H 1 <0> 0.0588 19 H9 -1.6098 4.7040 0.1103 H 1 <0> 0.0634 20 H10 -1.1678 5.5567 2.1351 H 1 <0> 0.4069 21 H11 -3.0605 5.0145 4.1600 H 1 <0> 0.0720 22 H12 -1.4404 5.0324 4.8969 H 1 <0> 0.0720 23 O3 -2.5534 7.5578 5.1328 O.co2 1 <0> -0.7577 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 17 1 12 5 18 1 13 5 19 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 20 1 18 9 10 1 19 9 21 1 20 9 22 1 21 10 11 2 22 10 23 1 @MOLECULE ZINC00012342 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1561 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0796 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0729 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0804 5 C4 2.1652 -0.0794 -1.2080 C.ar 1 <0> -0.0687 6 C5 2.5498 1.1377 -1.7391 C.ar 1 <0> -0.1081 7 C6 3.8760 1.5258 -1.6968 C.ar 1 <0> -0.1282 8 C7 4.8231 0.6944 -1.1208 C.ar 1 <0> 0.0741 9 C8 4.4359 -0.5305 -0.5858 C.ar 1 <0> 0.0830 10 C9 3.1042 -0.9112 -0.6272 C.ar 1 <0> -0.1289 11 O1 5.3617 -1.3499 -0.0194 O.3 1 <0> -0.4885 12 O2 6.1281 1.0745 -1.0788 O.3 1 <0> -0.4888 13 C10 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0796 14 H2 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0741 15 C11 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1556 16 C12 -2.1494 -0.0402 1.2717 C.3 1 <0> -0.0803 17 C13 -3.5965 -0.4583 1.2229 C.ar 1 <0> -0.0689 18 C14 -4.5346 0.3711 0.6369 C.ar 1 <0> -0.1099 19 C15 -5.8633 -0.0079 0.5896 C.ar 1 <0> -0.1274 20 C16 -6.2571 -1.2216 1.1299 C.ar 1 <0> 0.0740 21 C17 -5.3128 -2.0566 1.7193 C.ar 1 <0> 0.0821 22 C18 -3.9819 -1.6728 1.7591 C.ar 1 <0> -0.1267 23 O3 -5.6945 -3.2487 2.2510 O.3 1 <0> -0.4883 24 O4 -7.5638 -1.5957 1.0847 O.3 1 <0> -0.4888 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0591 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0559 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0587 28 H6 0.6556 -1.5845 -1.3079 H 1 <0> 0.0790 29 H7 0.2444 -0.0644 -2.1377 H 1 <0> 0.0758 30 H8 1.8126 1.7866 -2.1884 H 1 <0> 0.1297 31 H9 4.1739 2.4768 -2.1131 H 1 <0> 0.1330 32 H10 2.8006 -1.8597 -0.2093 H 1 <0> 0.1318 33 H11 5.4917 -1.2014 0.9273 H 1 <0> 0.3874 34 H12 6.3681 1.5701 -0.2838 H 1 <0> 0.3869 35 H13 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0589 36 H14 -0.8854 -2.4246 0.8875 H 1 <0> 0.0553 37 H15 -2.4352 -2.4408 0.0122 H 1 <0> 0.0575 38 H16 -1.6756 -0.4733 2.1526 H 1 <0> 0.0744 39 H17 -2.0868 1.0468 1.3228 H 1 <0> 0.0805 40 H18 -4.2289 1.3173 0.2154 H 1 <0> 0.1294 41 H19 -6.5943 0.6421 0.1319 H 1 <0> 0.1330 42 H20 -3.2464 -2.3207 2.2126 H 1 <0> 0.1323 43 H21 -5.6653 -3.9856 1.6255 H 1 <0> 0.3872 44 H22 -7.8025 -2.0960 0.2923 H 1 <0> 0.3869 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 30 1 15 7 8 ar 16 7 31 1 17 8 9 ar 18 8 12 1 19 9 10 ar 20 9 11 1 21 10 32 1 22 11 33 1 23 12 34 1 24 13 14 1 25 13 15 1 26 13 16 1 27 15 35 1 28 15 36 1 29 15 37 1 30 16 17 1 31 16 38 1 32 16 39 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 40 1 37 19 20 ar 38 19 41 1 39 20 21 ar 40 20 24 1 41 21 22 ar 42 21 23 1 43 22 42 1 44 23 43 1 45 24 44 1 @MOLECULE ZINC03871579 25 24 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxypentoxyphosphonic acid @ATOM 1 C1 0.8440 -0.2822 -3.7428 C.3 1 <0> 0.0478 2 C2 0.0531 0.1104 -2.4933 C.3 1 <0> 0.0850 3 H1 -0.9676 -0.2627 -2.5773 H 1 <0> 0.1109 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0431 5 H2 0.6556 -1.5845 -1.3079 H 1 <0> 0.1163 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0785 7 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.1072 8 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1087 9 O1 0.0101 -0.1492 2.4144 O.3 1 <0> -0.7527 10 P1 0.4982 -0.5225 3.9025 P.3 1 <0> 2.1351 11 O2 1.8723 -0.0147 4.1130 O.2 1 <0> -1.1666 12 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5289 13 O4 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5506 14 O5 0.0314 1.5340 -2.3711 O.3 1 <0> -0.5273 15 O6 0.1599 0.1867 -4.9065 O.3 1 <0> -0.5672 16 H4 1.8369 0.1655 -3.6999 H 1 <0> 0.0541 17 H5 0.9365 -1.3673 -3.7882 H 1 <0> 0.0537 18 H6 0.8346 -1.5958 1.1912 H 1 <0> 0.0373 19 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.0411 20 H8 0.8606 1.8301 0.0037 H 1 <0> 0.3558 21 H9 2.2219 0.8558 -1.1639 H 1 <0> 0.3684 22 H10 0.9076 1.9354 -2.2920 H 1 <0> 0.3614 23 H11 0.6055 -0.0272 -5.7376 H 1 <0> 0.3724 24 O7 -0.4934 0.1511 4.9773 O.3 1 <0> -1.1807 25 O8 0.4830 -2.1218 4.0869 O.3 1 <0> -1.2028 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 10 1 18 10 11 2 19 10 24 1 20 10 25 1 21 12 20 1 22 13 21 1 23 14 22 1 24 15 23 1 @MOLECULE ZINC00005284 15 15 0 0 0 SMALL USER_CHARGES pyridine-2,5-dicarboxylic acid @ATOM 1 C1 2.4701 3.7304 -0.0015 C.ar 1 <0> -0.0641 2 C2 2.4728 5.1154 0.0054 C.ar 1 <0> -0.1590 3 C3 1.2582 5.7971 0.0202 C.ar 1 <0> 0.0856 4 N1 0.1064 5.1365 0.0272 N.ar 1 <0> -0.4545 5 C4 0.0612 3.8236 0.0161 C.ar 1 <0> 0.1174 6 C5 1.2380 3.0685 0.0067 C.ar 1 <0> -0.1786 7 C6 1.1806 1.5906 -0.0007 C.2 1 <0> 0.5019 8 O1 2.2080 0.9431 -0.0140 O.co2 1 <0> -0.6397 9 C7 1.2513 7.2796 0.0277 C.2 1 <0> 0.5077 10 O2 2.2998 7.8915 0.0210 O.co2 1 <0> -0.6379 11 H1 3.3964 3.1753 -0.0133 H 1 <0> 0.1298 12 H2 3.4053 5.6602 -0.0002 H 1 <0> 0.1318 13 H3 -0.8953 3.3221 0.0180 H 1 <0> 0.1576 14 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7598 15 O4 0.0821 7.9474 0.0420 O.co2 1 <0> -0.7383 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 5 6 ar 10 5 13 1 11 6 7 1 12 7 8 2 13 7 14 1 14 9 10 2 15 9 15 1 @MOLECULE ZINC00000053 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4238 1.4221 1.2577 C.3 1 <0> -0.1370 2 C2 -1.3441 -0.0813 1.1904 C.2 1 <0> 0.4790 3 O1 -1.4532 -0.7378 2.1988 O.2 1 <0> -0.5137 4 O2 -1.1519 -0.6914 0.0093 O.3 1 <0> -0.2785 5 C3 -0.9822 -2.0375 0.0080 C.ar 1 <0> 0.1140 6 C4 0.2935 -2.5790 0.0577 C.ar 1 <0> -0.1438 7 C5 0.4647 -3.9491 0.0557 C.ar 1 <0> -0.1168 8 C6 -0.6330 -4.7933 0.0047 C.ar 1 <0> -0.1375 9 C7 -1.9078 -4.2739 -0.0447 C.ar 1 <0> -0.0755 10 C8 -2.0966 -2.8882 -0.0379 C.ar 1 <0> -0.1363 11 C9 -3.4564 -2.3257 -0.0844 C.2 1 <0> 0.5228 12 O3 -4.4256 -3.0711 -0.1243 O.co2 1 <0> -0.6853 13 O4 -3.6170 -1.1130 -0.0830 O.co2 1 <0> -0.6764 14 H1 -1.5815 1.7317 2.2908 H 1 <0> 0.0951 15 H2 -0.4932 1.8522 0.8875 H 1 <0> 0.0914 16 H3 -2.2544 1.7698 0.6434 H 1 <0> 0.1039 17 H4 1.1543 -1.9280 0.0976 H 1 <0> 0.1207 18 H5 1.4605 -4.3654 0.0938 H 1 <0> 0.1210 19 H6 -0.4882 -5.8635 0.0032 H 1 <0> 0.1200 20 H7 -2.7604 -4.9357 -0.0844 H 1 <0> 0.1328 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 17 1 12 7 8 ar 13 7 18 1 14 8 9 ar 15 8 19 1 16 9 10 ar 17 9 20 1 18 10 11 1 19 11 12 2 20 11 13 1 @MOLECULE ZINC06091284 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1396 1.2483 0.6651 C.ar 1 <0> -0.1043 2 C2 1.3423 1.9516 0.6464 C.ar 1 <0> 0.1509 3 C3 2.5451 1.2809 0.4962 C.ar 1 <0> -0.1562 4 C4 2.5661 -0.1022 0.3617 C.ar 1 <0> 0.1827 5 C5 1.3657 -0.8190 0.3791 C.ar 1 <0> -0.1615 6 C6 0.1439 -0.1330 0.5331 C.ar 1 <0> -0.0881 7 C7 -1.1243 -0.8945 0.5533 C.2 1 <0> 0.4398 8 O1 -2.1890 -0.3210 0.4349 O.2 1 <0> -0.4144 9 C8 -1.0784 -2.3637 0.7201 C.ar 1 <0> -0.0900 10 C9 -2.2297 -3.0752 1.0279 C.ar 1 <0> -0.0998 11 C10 -2.1710 -4.4583 1.1821 C.ar 1 <0> 0.1542 12 C11 -0.9691 -5.1310 1.0300 C.ar 1 <0> -0.1176 13 C12 0.1921 -4.4332 0.7219 C.ar 1 <0> 0.1849 14 C13 0.1459 -3.0442 0.5651 C.ar 1 <0> -0.1568 15 C14 1.3672 -2.2861 0.2383 C.2 1 <0> 0.4346 16 O2 2.3666 -2.8656 -0.1434 O.2 1 <0> -0.3990 17 O3 1.3657 -5.0963 0.5739 O.3 1 <0> -0.4707 18 C15 -0.9212 -6.6276 1.2002 C.3 1 <0> -0.0395 19 H1 0.0990 -6.9785 1.0447 H 1 <0> 0.1006 20 C16 -1.8487 -7.2871 0.1777 C.3 1 <0> -0.1128 21 C17 -1.3162 -7.0311 -1.2336 C.3 1 <0> 0.0722 22 O4 -2.1135 -7.7452 -2.1804 O.3 1 <0> -0.5721 23 C18 -1.3770 -6.9950 2.6138 C.3 1 <0> 0.0833 24 O5 -1.2415 -8.4044 2.8067 O.3 1 <0> -0.5722 25 O6 -3.2982 -5.1516 1.4837 O.3 1 <0> -0.4831 26 O7 3.7460 -0.7538 0.2136 O.3 1 <0> -0.4720 27 O8 1.3354 3.3027 0.7758 O.3 1 <0> -0.4883 28 H2 -0.7942 1.7771 0.7866 H 1 <0> 0.1534 29 H3 3.4715 1.8359 0.4831 H 1 <0> 0.1521 30 H4 -3.1697 -2.5571 1.1480 H 1 <0> 0.1548 31 H5 1.5394 -5.3914 -0.3304 H 1 <0> 0.4021 32 H6 -1.8880 -8.3607 0.3620 H 1 <0> 0.0914 33 H7 -2.8497 -6.8658 0.2703 H 1 <0> 0.0704 34 H8 -1.3621 -5.9641 -1.4513 H 1 <0> 0.0394 35 H9 -0.2827 -7.3712 -1.2992 H 1 <0> 0.0475 36 H10 -1.8326 -7.6289 -3.0984 H 1 <0> 0.3822 37 H11 -0.7615 -6.4677 3.3426 H 1 <0> 0.0462 38 H12 -2.4206 -6.7090 2.7448 H 1 <0> 0.0681 39 H13 -1.5130 -8.7093 3.6833 H 1 <0> 0.3840 40 H14 -3.7918 -5.4556 0.7098 H 1 <0> 0.4002 41 H15 4.1517 -1.0272 1.0478 H 1 <0> 0.4010 42 H16 1.3959 3.6105 1.6905 H 1 <0> 0.4022 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 26 1 10 5 15 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 30 1 19 11 12 ar 20 11 25 1 21 12 13 ar 22 12 18 1 23 13 14 ar 24 13 17 1 25 14 15 1 26 15 16 2 27 17 31 1 28 18 19 1 29 18 20 1 30 18 23 1 31 20 21 1 32 20 32 1 33 20 33 1 34 21 22 1 35 21 34 1 36 21 35 1 37 22 36 1 38 23 24 1 39 23 37 1 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 27 42 1 @MOLECULE ZINC55157330 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0168 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7641 3 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.2506 4 O1 -2.4691 -0.0359 1.2187 O.2 1 <0> -1.0788 5 O2 -2.4170 -0.2287 -1.2963 O.3 1 <0> -1.0785 6 O3 -1.6871 -2.2402 0.1384 O.3 1 <0> -0.9033 7 N1 1.3595 2.0342 0.0000 N.4 1 <0> -0.6352 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1419 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1446 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0980 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0966 12 H5 -2.5651 -2.6452 0.1513 H 1 <0> 0.4240 13 H6 1.8475 1.7000 0.8174 H 1 <0> 0.4281 14 H7 1.8318 1.7088 -0.8301 H 1 <0> 0.4282 15 H8 1.3458 3.0431 0.0055 H 1 <0> 0.4310 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 3 6 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE ZINC00011544 34 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0258 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3147 3 C2 0.6258 -0.6184 1.0415 C.ar 1 <0> 0.1687 4 C3 1.1943 0.1572 2.0381 C.ar 1 <0> -0.2447 5 C4 1.8415 -0.4234 3.1222 C.ar 1 <0> -0.0157 6 C5 1.8907 -1.8007 3.1577 C.ar 1 <0> -0.2166 7 C6 1.3244 -2.5992 2.1572 C.ar 1 <0> 0.1509 8 C7 0.6700 -2.0080 1.0768 C.ar 1 <0> -0.1715 9 O2 1.5145 -3.9119 2.4096 O.3 1 <0> -0.2863 10 C8 1.8434 -4.0742 3.8014 C.3 1 <0> 0.1349 11 H1 0.9324 -4.2154 4.3830 H 1 <0> 0.1039 12 C9 2.4991 -2.7330 4.1751 C.3 1 <0> -0.1019 13 H2 2.2451 -2.4347 5.1922 H 1 <0> 0.1151 14 C10 4.0104 -2.7962 3.9573 C.3 1 <0> 0.0724 15 O3 4.5492 -3.8666 4.7385 O.3 1 <0> -0.3055 16 C11 4.0578 -5.1023 4.4497 C.ar 1 <0> 0.1549 17 C12 2.7536 -5.2485 3.9899 C.ar 1 <0> -0.1741 18 C13 2.2715 -6.5165 3.6933 C.ar 1 <0> -0.0428 19 C14 3.0721 -7.6275 3.8575 C.ar 1 <0> -0.1743 20 C15 4.3717 -7.4885 4.3233 C.ar 1 <0> 0.1508 21 C16 4.8709 -6.2123 4.6188 C.ar 1 <0> -0.1742 22 O4 5.1598 -8.5833 4.4880 O.3 1 <0> -0.4937 23 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0585 24 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1032 25 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0586 26 H6 1.1339 1.2335 1.9713 H 1 <0> 0.1334 27 H7 2.2857 0.1773 3.9020 H 1 <0> 0.1388 28 H8 0.2197 -2.6047 0.2974 H 1 <0> 0.1459 29 H9 4.2198 -2.9732 2.9024 H 1 <0> 0.0704 30 H10 4.4632 -1.8544 4.2674 H 1 <0> 0.1179 31 H11 1.2608 -6.6338 3.3312 H 1 <0> 0.1351 32 H12 2.6862 -8.6086 3.6231 H 1 <0> 0.1362 33 H13 5.8807 -6.0918 4.9823 H 1 <0> 0.1430 34 H14 5.6768 -8.8172 3.7050 H 1 <0> 0.3973 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 12 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 28 1 17 9 10 1 18 10 11 1 19 10 17 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 14 29 1 25 14 30 1 26 15 16 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 31 1 32 19 20 ar 33 19 32 1 34 20 21 ar 35 20 22 1 36 21 33 1 37 22 34 1 @MOLECULE ZINC34853721 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1137 1.5215 -0.0528 C.3 1 <0> 0.0836 2 C2 -0.0609 -0.0075 -0.0396 C.3 1 <0> 0.0713 3 H1 0.5255 -0.3583 -0.8888 H 1 <0> 0.0761 4 C3 -1.4823 -0.5683 -0.1342 C.3 1 <0> 0.0547 5 H2 -1.9309 -0.2660 -1.0805 H 1 <0> 0.0992 6 C4 -1.4256 -2.0972 -0.0599 C.3 1 <0> 0.1244 7 H3 -0.8690 -2.4834 -0.9138 H 1 <0> 0.0886 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.1552 9 H4 -0.6295 -3.5940 1.2729 H 1 <0> 0.1025 10 C6 0.6685 -1.8729 1.2795 C.3 1 <0> 0.2641 11 H5 1.2645 -2.2482 0.4477 H 1 <0> 0.0539 12 O1 0.5458 -0.4530 1.1751 O.3 1 <0> -0.3888 13 O2 1.3082 -2.2067 2.5130 O.3 1 <0> -0.5101 14 N1 -1.5080 -2.0479 2.3862 N.pl3 1 <0> -1.0990 15 S1 -2.2309 -3.1485 3.3903 S.o2 1 <0> 2.7821 16 O3 -3.0230 -2.3911 4.3469 O.2 1 <0> -1.1026 17 O4 -3.0599 -4.0026 2.5540 O.2 1 <0> -1.0743 18 O5 -1.1632 -3.8941 4.0384 O.3 1 <0> -1.1014 19 O6 -2.7530 -2.6261 -0.0757 O.3 1 <0> -0.7241 20 S2 -3.2407 -3.0334 -1.4587 S.o2 1 <0> 2.7730 21 O7 -4.6829 -3.1995 -1.3661 O.2 1 <0> -1.0678 22 O8 -2.8748 -1.9592 -2.3689 O.2 1 <0> -1.1127 23 O9 -2.5705 -4.2805 -1.7927 O.3 1 <0> -1.0969 24 O10 -2.2673 -0.0651 0.9486 O.3 1 <0> -0.5183 25 O11 1.2161 2.0438 -0.0815 O.3 1 <0> -0.5637 26 H6 -0.6557 1.8588 -0.9364 H 1 <0> 0.0658 27 H7 -0.6238 1.8752 0.8432 H 1 <0> 0.0612 28 H8 2.1964 -1.8365 2.6082 H 1 <0> 0.3702 29 H9 -1.6040 -1.0981 2.5583 H 1 <0> 0.4015 30 H10 -2.3419 0.8989 0.9656 H 1 <0> 0.3584 31 H11 1.2591 3.0098 -0.0911 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 24 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 28 1 21 14 15 1 22 14 29 1 23 15 16 2 24 15 17 2 25 15 18 1 26 19 20 1 27 20 21 2 28 20 22 2 29 20 23 1 30 24 30 1 31 25 31 1 @MOLECULE ZINC34853723 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0833 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0617 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0915 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0525 5 H2 -2.0404 -0.1423 -0.6733 H 1 <0> 0.0727 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.1329 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0930 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.1565 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.1116 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2443 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.1141 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3918 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.5341 14 N1 -0.6539 -3.9566 -1.2919 N.pl3 1 <0> -1.1237 15 S1 -0.8326 -4.7535 -2.7325 S.o2 1 <0> 2.7847 16 O3 -0.8091 -6.1769 -2.4336 O.2 1 <0> -1.0843 17 O4 -2.1096 -4.3364 -3.2904 O.2 1 <0> -1.0943 18 O5 0.2843 -4.3569 -3.5760 O.3 1 <0> -1.0964 19 O6 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.7437 20 S2 -1.5097 -2.9715 2.3693 S.o2 1 <0> 2.7629 21 O7 -0.6057 -3.1264 3.4985 O.2 1 <0> -1.0861 22 O8 -2.4610 -1.8912 2.5792 O.2 1 <0> -1.0669 23 O9 -2.1725 -4.2207 2.0285 O.3 1 <0> -1.0988 24 O10 -1.9732 -0.1208 1.3921 O.3 1 <0> -0.4849 25 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5610 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0525 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0602 28 H8 2.3611 -2.0508 -0.2487 H 1 <0> 0.3635 29 H9 -0.4873 -4.4573 -0.4780 H 1 <0> 0.4113 30 H10 -2.0135 0.8386 1.5061 H 1 <0> 0.3462 31 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3706 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 24 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 28 1 21 14 15 1 22 14 29 1 23 15 16 2 24 15 17 2 25 15 18 1 26 19 20 1 27 20 21 2 28 20 22 2 29 20 23 1 30 24 30 1 31 25 31 1 @MOLECULE ZINC34853725 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0845 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0740 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0756 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0462 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0775 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.1377 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0889 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.1496 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.1107 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2493 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0526 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3880 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.4855 14 N1 -1.5080 -2.0479 2.3862 N.pl3 1 <0> -1.1144 15 S1 -1.6042 -2.9806 3.7511 S.o2 1 <0> 2.7822 16 O3 -2.5379 -2.3195 4.6496 O.2 1 <0> -1.1014 17 O4 -2.0845 -4.2893 3.3354 O.2 1 <0> -1.0923 18 O5 -0.2640 -3.0469 4.3128 O.3 1 <0> -1.0704 19 O6 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.7514 20 S2 -3.2280 -2.9420 -1.4867 S.o2 1 <0> 2.7632 21 O7 -4.6741 -3.0790 -1.4084 O.2 1 <0> -1.0789 22 O8 -2.8320 -1.8629 -2.3782 O.2 1 <0> -1.0626 23 O9 -2.5811 -4.1980 -1.8330 O.3 1 <0> -1.1028 24 O10 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.4861 25 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5628 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0642 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0590 28 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3673 29 H9 -1.9711 -1.1964 2.3470 H 1 <0> 0.3919 30 H10 -2.0418 0.8545 -1.4541 H 1 <0> 0.3484 31 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3736 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 24 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 28 1 21 14 15 1 22 14 29 1 23 15 16 2 24 15 17 2 25 15 18 1 26 19 20 1 27 20 21 2 28 20 22 2 29 20 23 1 30 24 30 1 31 25 31 1 @MOLECULE ZINC34853727 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0823 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0613 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0910 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0570 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0986 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.1329 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0970 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.1607 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.1188 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2448 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.1128 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3862 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.5376 14 N1 -0.6539 -3.9566 -1.2919 N.pl3 1 <0> -1.1268 15 S1 -0.8326 -4.7535 -2.7325 S.o2 1 <0> 2.7848 16 O3 -0.8091 -6.1769 -2.4336 O.2 1 <0> -1.0866 17 O4 -2.1096 -4.3364 -3.2904 O.2 1 <0> -1.0928 18 O5 0.2843 -4.3569 -3.5760 O.3 1 <0> -1.0974 19 O6 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.7423 20 S2 -1.5097 -2.9715 2.3693 S.o2 1 <0> 2.7668 21 O7 -0.6057 -3.1264 3.4985 O.2 1 <0> -1.0752 22 O8 -2.4610 -1.8912 2.5792 O.2 1 <0> -1.1052 23 O9 -2.1725 -4.2207 2.0285 O.3 1 <0> -1.0834 24 O10 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5447 25 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5604 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0547 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0609 28 H8 2.3611 -2.0508 -0.2487 H 1 <0> 0.3627 29 H9 -0.4873 -4.4573 -0.4780 H 1 <0> 0.4090 30 H10 -2.2865 0.9461 -0.9437 H 1 <0> 0.3709 31 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3712 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 24 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 28 1 21 14 15 1 22 14 29 1 23 15 16 2 24 15 17 2 25 15 18 1 26 19 20 1 27 20 21 2 28 20 22 2 29 20 23 1 30 24 30 1 31 25 31 1 @MOLECULE ZINC13525280 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7405 1.4857 0.4571 C.3 1 <0> -0.1526 2 C2 -0.8216 -0.0381 0.5678 C.3 1 <0> -0.1278 3 C3 0.2516 -0.5368 1.5376 C.3 1 <0> -0.1189 4 C4 0.1705 -2.0607 1.6484 C.3 1 <0> -0.1136 5 C5 1.2437 -2.5594 2.6181 C.3 1 <0> -0.1642 6 C6 1.1638 -4.0603 2.7272 C.2 1 <0> 0.3719 7 O1 0.3302 -4.6712 2.0916 O.2 1 <0> -0.4373 8 C7 2.0912 -4.7805 3.5993 C.2 1 <0> -0.2391 9 C8 2.1093 -6.1150 3.5970 C.2 1 <0> -0.0468 10 C9 1.4574 -6.8755 2.4711 C.3 1 <0> -0.0791 11 H1 1.1872 -6.1996 1.6598 H 1 <0> 0.1362 12 C10 2.3956 -7.9965 1.9562 C.3 1 <0> 0.1099 13 H2 2.9412 -8.4547 2.7812 H 1 <0> 0.0716 14 C11 1.3974 -9.0019 1.3302 C.3 1 <0> -0.2166 15 C12 0.1971 -8.9720 2.2597 C.2 1 <0> 0.3738 16 O2 -0.6218 -9.8485 2.3993 O.2 1 <0> -0.4281 17 C13 0.2152 -7.6366 2.9789 C.3 1 <0> -0.1305 18 H3 0.2891 -7.7945 4.0549 H 1 <0> 0.1015 19 C14 -1.0528 -6.8452 2.6519 C.3 1 <0> -0.0936 20 C15 -2.2649 -7.5465 3.2683 C.3 1 <0> -0.1306 21 C16 -3.5328 -6.7552 2.9413 C.3 1 <0> -0.1141 22 C17 -4.7449 -7.4565 3.5576 C.3 1 <0> -0.1199 23 C18 -6.0128 -6.6651 3.2306 C.3 1 <0> -0.0924 24 C19 -7.2249 -7.3664 3.8470 C.3 1 <0> -0.1837 25 C20 -8.4738 -6.5870 3.5249 C.2 1 <0> 0.4876 26 O3 -8.4012 -5.5652 2.8637 O.co2 1 <0> -0.7000 27 O4 -9.5568 -6.9781 3.9256 O.co2 1 <0> -0.7106 28 O5 3.2989 -7.4908 0.9712 O.3 1 <0> -0.5544 29 H4 0.2443 1.7712 0.0873 H 1 <0> 0.0512 30 H5 -1.5050 1.8410 -0.2338 H 1 <0> 0.0535 31 H6 -0.9029 1.9305 1.4389 H 1 <0> 0.0530 32 H7 -1.8064 -0.3236 0.9376 H 1 <0> 0.0644 33 H8 -0.6591 -0.4829 -0.4139 H 1 <0> 0.0612 34 H9 1.2364 -0.2513 1.1678 H 1 <0> 0.0594 35 H10 0.0892 -0.0920 2.5194 H 1 <0> 0.0611 36 H11 -0.8143 -2.3462 2.0181 H 1 <0> 0.0707 37 H12 0.3330 -2.5055 0.6666 H 1 <0> 0.0674 38 H13 2.2285 -2.2739 2.2483 H 1 <0> 0.0945 39 H14 1.0813 -2.1146 3.5999 H 1 <0> 0.0950 40 H15 2.7612 -4.2325 4.2450 H 1 <0> 0.1333 41 H16 2.5912 -6.6499 4.4021 H 1 <0> 0.1243 42 H17 1.1113 -8.6806 0.3286 H 1 <0> 0.1147 43 H18 1.8315 -10.0012 1.3009 H 1 <0> 0.0943 44 H19 -0.9685 -5.8385 3.0612 H 1 <0> 0.0867 45 H20 -1.1769 -6.7885 1.5705 H 1 <0> 0.0655 46 H21 -2.3492 -8.5532 2.8589 H 1 <0> 0.0704 47 H22 -2.1407 -7.6033 4.3497 H 1 <0> 0.0565 48 H23 -3.4485 -5.7485 3.3506 H 1 <0> 0.0582 49 H24 -3.6569 -6.6985 1.8598 H 1 <0> 0.0585 50 H25 -4.8292 -8.4632 3.1483 H 1 <0> 0.0539 51 H26 -4.6208 -7.5132 4.6391 H 1 <0> 0.0528 52 H27 -5.9285 -5.6584 3.6400 H 1 <0> 0.0565 53 H28 -6.1370 -6.6084 2.1492 H 1 <0> 0.0567 54 H29 -7.3092 -8.3731 3.4377 H 1 <0> 0.0539 55 H30 -7.1008 -7.4232 4.9285 H 1 <0> 0.0536 56 H31 3.9072 -8.1542 0.6178 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 8 1 19 8 9 2 20 8 40 1 21 9 10 1 22 9 41 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 14 1 28 12 28 1 29 14 15 1 30 14 42 1 31 14 43 1 32 15 16 2 33 15 17 1 34 17 18 1 35 17 19 1 36 19 20 1 37 19 44 1 38 19 45 1 39 20 21 1 40 20 46 1 41 20 47 1 42 21 22 1 43 21 48 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 @MOLECULE ZINC59066237 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1497 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1027 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1314 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0958 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0866 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0643 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1599 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0762 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5906 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4167 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.2335 12 H2 -0.1374 -3.1273 0.7001 H 1 <0> 0.1120 13 N2 1.4041 -4.5346 0.2619 N.3 1 <0> -0.6521 14 C10 0.8050 -5.6922 -0.4277 C.3 1 <0> 0.0097 15 H3 -0.1482 -5.9432 0.0376 H 1 <0> 0.0921 16 C11 0.5760 -5.3165 -1.9225 C.3 1 <0> -0.0467 17 S1 -0.0134 -3.5755 -1.7055 S.3 1 <0> -0.3958 18 C12 1.7378 -6.8725 -0.3410 C.2 1 <0> 0.5081 19 O1 1.3565 -7.9777 -0.6871 O.co2 1 <0> -0.6867 20 O2 2.8739 -6.7224 0.0752 O.co2 1 <0> -0.6814 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1200 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1219 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1177 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1206 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1760 26 H9 2.3814 -4.4412 0.0291 H 1 <0> 0.3552 27 H10 1.5057 -5.3564 -2.4901 H 1 <0> 0.0849 28 H11 -0.1923 -5.9418 -2.3772 H 1 <0> 0.1073 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 14 15 1 24 14 16 1 25 14 18 1 26 16 17 1 27 16 27 1 28 16 28 1 29 18 19 2 30 18 20 1 @MOLECULE ZINC00001021 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1079 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1225 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0949 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0999 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0949 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1225 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1089 8 O1 4.1410 -0.9464 1.3041 O.3 1 <0> -0.3420 9 C8 5.3083 -1.5992 1.4651 C.2 1 <0> 0.5089 10 O2 5.9439 -1.9556 0.4933 O.2 1 <0> -0.5030 11 C9 5.8154 -1.8816 2.8236 C.ar 1 <0> -0.1282 12 C10 5.0844 -1.4784 3.9429 C.ar 1 <0> -0.0613 13 C11 5.5638 -1.7453 5.2085 C.ar 1 <0> -0.1335 14 C12 6.7659 -2.4110 5.3703 C.ar 1 <0> -0.0823 15 C13 7.4956 -2.8130 4.2654 C.ar 1 <0> -0.1315 16 C14 7.0249 -2.5580 2.9941 C.ar 1 <0> -0.0547 17 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1254 18 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1265 19 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1246 20 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1246 21 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1265 22 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0792 23 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0792 24 H8 4.1461 -0.9584 3.8180 H 1 <0> 0.1385 25 H9 4.9996 -1.4337 6.0751 H 1 <0> 0.1330 26 H10 7.1367 -2.6175 6.3634 H 1 <0> 0.1311 27 H11 8.4335 -3.3316 4.3988 H 1 <0> 0.1344 28 H12 7.5930 -2.8766 2.1326 H 1 <0> 0.1383 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 1 14 7 22 1 15 7 23 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 28 1 @MOLECULE ZINC59066240 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1526 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1038 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1343 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0937 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0894 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0616 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1459 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0878 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5974 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4141 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.2384 12 H2 0.1983 -3.4042 -0.9970 H 1 <0> 0.0763 13 N2 1.3677 -4.5122 0.4014 N.3 1 <0> -0.6907 14 C10 0.6229 -5.4137 1.2709 C.3 1 <0> 0.0202 15 H3 1.1896 -5.5534 2.1915 H 1 <0> 0.0851 16 C11 -0.7977 -4.9193 1.6385 C.3 1 <0> -0.0372 17 S1 -0.6049 -3.1102 1.3088 S.3 1 <0> -0.3205 18 C12 0.4974 -6.7481 0.5818 C.2 1 <0> 0.4822 19 O1 0.0720 -7.7128 1.1941 O.co2 1 <0> -0.6872 20 O2 0.8214 -6.8629 -0.5879 O.co2 1 <0> -0.6884 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1186 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1203 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1158 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1232 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1778 26 H9 1.7423 -5.0055 -0.3951 H 1 <0> 0.3633 27 H10 -1.5516 -5.3616 0.9873 H 1 <0> 0.0859 28 H11 -1.0237 -5.1089 2.6878 H 1 <0> 0.1063 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 14 15 1 24 14 16 1 25 14 18 1 26 16 17 1 27 16 27 1 28 16 28 1 29 18 19 2 30 18 20 1 @MOLECULE ZINC00010512 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2253 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4211 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1429 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5958 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5051 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6569 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4203 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6583 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5832 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3133 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4536 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3068 13 H2 -0.9679 -1.7815 0.5981 H 1 <0> 0.1155 14 C7 -1.5740 -1.2649 -1.4381 C.3 1 <0> -0.1927 15 C8 -3.0757 -1.6040 -1.2748 C.3 1 <0> 0.0812 16 H3 -3.6487 -1.2130 -2.1155 H 1 <0> 0.0866 17 C9 -3.4830 -0.8955 0.0316 C.3 1 <0> 0.0893 18 H4 -3.8014 -1.6322 0.7691 H 1 <0> 0.1002 19 O2 -2.3261 -0.1910 0.5171 O.3 1 <0> -0.3545 20 C10 -4.6205 0.0899 -0.2438 C.3 1 <0> 0.0807 21 O3 -5.0696 0.6558 0.9892 O.3 1 <0> -0.5634 22 O4 -3.2598 -3.0164 -1.1592 O.3 1 <0> -0.5542 23 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8174 24 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2225 25 H6 -1.4371 -0.4209 -2.1140 H 1 <0> 0.0968 26 H7 -1.0145 -2.1338 -1.7847 H 1 <0> 0.1032 27 H8 -4.2626 0.8841 -0.8990 H 1 <0> 0.0583 28 H9 -5.4463 -0.4338 -0.7253 H 1 <0> 0.0679 29 H10 -5.7917 1.2913 0.8904 H 1 <0> 0.3859 30 H11 -2.9654 -3.5160 -1.9330 H 1 <0> 0.3894 31 H12 4.7979 -2.9845 -0.0598 H 1 <0> 0.4182 32 H13 3.2805 -3.7056 -0.0492 H 1 <0> 0.4295 @BOND 1 1 11 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 23 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 25 1 21 14 26 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC12495290 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0841 2 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.5617 3 C2 -2.0850 1.7847 -1.1375 C.2 1 <0> 0.2849 4 N2 -3.0189 1.6458 -0.1925 N.2 1 <0> -0.5208 5 C3 -4.1875 1.9878 -0.6709 C.2 1 <0> 0.2151 6 N3 -4.0598 2.3665 -1.9586 N.pl3 1 <0> -0.5321 7 C4 -2.7229 2.2465 -2.2847 C.2 1 <0> -0.1151 8 C5 -1.9672 2.4817 -3.4472 C.2 1 <0> 0.5052 9 N4 -0.6634 2.2635 -3.4415 N.2 1 <0> -0.6039 10 C6 -0.0328 1.8239 -2.3439 C.2 1 <0> 0.6011 11 N5 1.2667 1.6257 -2.3817 N.2 1 <0> -0.8160 12 O1 -2.5736 2.9301 -4.5696 O.3 1 <0> -0.6858 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0510 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0703 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0726 16 H4 -5.1150 1.9690 -0.1179 H 1 <0> 0.2134 17 H5 1.7314 1.3043 -1.5933 H 1 <0> 0.3112 18 H6 -4.7720 2.6661 -2.5450 H 1 <0> 0.4264 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 1 6 2 10 1 7 3 4 1 8 3 7 2 9 4 5 2 10 5 6 1 11 5 16 1 12 6 7 1 13 6 18 1 14 7 8 1 15 8 12 1 16 8 9 2 17 9 10 1 18 10 11 2 19 11 17 1 @MOLECULE ZINC59066244 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1495 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1011 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1325 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0964 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0887 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0629 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1704 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0685 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5908 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4163 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.2423 12 H2 -0.1367 -3.1256 0.7006 H 1 <0> 0.1089 13 N2 1.4020 -4.5260 0.2679 N.3 1 <0> -0.6741 14 C10 1.4870 -5.4870 -0.8336 C.3 1 <0> 0.0246 15 H3 2.3715 -5.2693 -1.4323 H 1 <0> 0.0455 16 C11 0.2226 -5.4043 -1.7383 C.3 1 <0> -0.0223 17 S1 -0.0190 -3.5673 -1.7066 S.3 1 <0> -0.3545 18 C12 1.6008 -6.8798 -0.2694 C.2 1 <0> 0.5058 19 O1 1.0886 -7.1462 0.8045 O.co2 1 <0> -0.6657 20 O2 2.2051 -7.7401 -0.8867 O.co2 1 <0> -0.6982 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1209 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1224 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1176 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1225 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1700 26 H9 2.3160 -4.3286 0.6469 H 1 <0> 0.3464 27 H10 0.4263 -5.7655 -2.7463 H 1 <0> 0.1073 28 H11 -0.6244 -5.9258 -1.2924 H 1 <0> 0.0955 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 14 15 1 24 14 16 1 25 14 18 1 26 16 17 1 27 16 27 1 28 16 28 1 29 18 19 2 30 18 20 1 @MOLECULE ZINC12493448 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5386 1.3265 -0.0156 C.3 1 <0> -0.0564 2 N1 0.0207 -0.0467 0.0478 N.4 1 <0> -0.2680 3 C2 0.5070 -0.6975 1.2717 C.3 1 <0> -0.0424 4 C3 -1.4480 -0.0161 0.0600 C.3 1 <0> -0.0426 5 C4 0.4850 -0.7998 -1.1249 C.3 1 <0> -0.0076 6 C5 2.0115 -0.7312 -1.2034 C.3 1 <0> 0.0999 7 O1 2.5777 -1.4543 -0.1086 O.3 1 <0> -0.7606 8 P1 4.1648 -1.5922 0.1240 P.3 1 <0> 2.2164 9 O2 4.8233 -2.1718 -1.1478 O.2 1 <0> -1.0905 10 O3 4.7640 -0.2004 0.4255 O.3 1 <0> -1.0869 11 O4 4.4414 -2.5765 1.3677 O.3 1 <0> -0.7543 12 C6 5.7534 -2.9844 1.7607 C.3 1 <0> 0.1086 13 C7 5.6571 -3.9141 2.9720 C.3 1 <0> 0.1049 14 H1 5.0997 -3.4186 3.7669 H 1 <0> 0.1102 15 C8 7.0642 -4.2510 3.4694 C.3 1 <0> 0.0433 16 O5 6.9733 -5.0232 4.6684 O.3 1 <0> -0.5636 17 O6 4.9837 -5.1173 2.5966 O.3 1 <0> -0.5475 18 H2 1.6283 1.3037 -0.0246 H 1 <0> 0.1312 19 H3 0.1777 1.8094 -0.9237 H 1 <0> 0.1195 20 H4 0.1940 1.8853 0.8546 H 1 <0> 0.1201 21 H5 0.0212 -0.2501 2.1388 H 1 <0> 0.1086 22 H6 0.2749 -1.7618 1.2341 H 1 <0> 0.1192 23 H7 1.5859 -0.5635 1.3503 H 1 <0> 0.1368 24 H8 -1.8088 0.4668 -0.8481 H 1 <0> 0.1171 25 H9 -1.8323 -1.0350 0.1070 H 1 <0> 0.1179 26 H10 -1.7925 0.5427 0.9301 H 1 <0> 0.1178 27 H11 0.1722 -1.8401 -1.0358 H 1 <0> 0.1349 28 H12 0.0550 -0.3671 -2.0282 H 1 <0> 0.1371 29 H13 2.3472 -1.1717 -2.1422 H 1 <0> 0.1028 30 H14 2.3313 0.3097 -1.1556 H 1 <0> 0.0797 31 H15 6.2325 -3.5112 0.9354 H 1 <0> 0.0627 32 H16 6.3437 -2.1063 2.0226 H 1 <0> 0.0653 33 H17 7.5915 -4.8245 2.7070 H 1 <0> 0.0540 34 H18 7.6086 -3.3287 3.6717 H 1 <0> 0.0600 35 H19 7.8299 -5.2734 5.0409 H 1 <0> 0.3802 36 H20 5.4247 -5.6114 1.8920 H 1 <0> 0.3722 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 24 1 12 4 25 1 13 4 26 1 14 5 6 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 8 9 2 22 8 10 1 23 8 11 1 24 11 12 1 25 12 13 1 26 12 31 1 27 12 32 1 28 13 14 1 29 13 15 1 30 13 17 1 31 15 16 1 32 15 33 1 33 15 34 1 34 16 35 1 35 17 36 1 @MOLECULE ZINC59066246 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1522 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1039 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1333 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0938 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0870 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0613 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1477 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0878 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5959 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4149 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.2084 12 H2 0.1971 -3.4061 -0.9961 H 1 <0> 0.0722 13 N2 1.3672 -4.5216 0.4136 N.3 1 <0> -0.6463 14 C10 0.3847 -5.5203 0.8742 C.3 1 <0> 0.0057 15 H3 -0.1666 -5.9058 0.0165 H 1 <0> 0.0441 16 C11 -0.6093 -4.8761 1.8757 C.3 1 <0> -0.0304 17 S1 -0.5974 -3.1207 1.3131 S.3 1 <0> -0.3015 18 C12 1.1081 -6.6551 1.5524 C.2 1 <0> 0.5075 19 O1 2.1611 -6.4477 2.1309 O.co2 1 <0> -0.6665 20 O2 0.6403 -7.7806 1.5227 O.co2 1 <0> -0.6960 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1187 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1206 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1162 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1217 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1772 26 H9 1.9389 -4.8931 -0.3302 H 1 <0> 0.3428 27 H10 -1.6034 -5.3121 1.7766 H 1 <0> 0.0947 28 H11 -0.2455 -4.9627 2.8995 H 1 <0> 0.0958 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 14 15 1 24 14 16 1 25 14 18 1 26 16 17 1 27 16 27 1 28 16 28 1 29 18 19 2 30 18 20 1 @MOLECULE ZINC00402814 24 24 0 0 0 SMALL USER_CHARGES (2R)-2-amino-3-(3-chloro-4-hydroxy-phenyl)propanoic acid @ATOM 1 C1 -1.2184 1.7509 0.0173 C.ar 1 <0> -0.1235 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1239 3 C3 1.1785 1.7859 0.0004 C.ar 1 <0> 0.1231 4 C4 1.1562 3.1742 0.0081 C.ar 1 <0> -0.0566 5 C5 -0.0525 3.8443 0.0233 C.ar 1 <0> -0.0822 6 C6 -1.2384 3.1330 0.0313 C.ar 1 <0> -0.1067 7 C7 -2.5550 3.8661 0.0488 C.3 1 <0> -0.0865 8 C8 -3.0152 4.1224 -1.3876 C.3 1 <0> -0.0113 9 H1 -2.2315 4.6496 -1.9316 H 1 <0> 0.1397 10 C9 -4.2671 4.9611 -1.3719 C.2 1 <0> 0.4573 11 O1 -5.3466 4.4380 -1.5164 O.co2 1 <0> -0.6134 12 Cl1 2.6449 4.0672 -0.0019 Cl 1 <0> -0.0416 13 O2 2.3656 1.1240 -0.0150 O.3 1 <0> -0.4843 14 H2 -2.1461 1.1980 0.0183 H 1 <0> 0.1349 15 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1449 16 H4 -0.0708 4.9242 0.0293 H 1 <0> 0.1475 17 H5 -3.3001 3.2622 0.5668 H 1 <0> 0.0986 18 H6 -2.4343 4.8174 0.5669 H 1 <0> 0.1246 19 H7 -4.0167 2.3322 -1.5632 H 1 <0> 0.4344 20 H8 -3.5366 2.9789 -3.0183 H 1 <0> 0.4350 21 H9 2.7005 0.9376 -0.9028 H 1 <0> 0.3977 22 O3 -4.1830 6.2893 -1.1975 O.co2 1 <0> -0.6980 23 N1 -3.2703 2.8292 -2.0465 N.4 1 <0> -0.6275 24 H10 -2.4156 2.2610 -2.0170 H 1 <0> 0.4179 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 13 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC00001011 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3796 0.0096 C.ar 1 <0> -0.1328 2 C2 1.1682 2.0944 0.0022 C.ar 1 <0> -0.1424 3 C3 2.3774 1.4313 -0.0134 C.ar 1 <0> -0.0874 4 C4 2.4041 0.0344 -0.0211 C.ar 1 <0> -0.1356 5 C5 1.2038 -0.6807 -0.0130 C.ar 1 <0> -0.0874 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1424 7 C7 3.6937 -0.6822 -0.0382 C.2 1 <0> 0.5186 8 O1 4.7426 -0.0535 -0.0456 O.co2 1 <0> -0.6881 9 O2 3.7137 -1.9050 -0.0449 O.co2 1 <0> -0.6881 10 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1105 11 H2 1.1460 3.1742 0.0081 H 1 <0> 0.1126 12 H3 3.3014 1.9904 -0.0199 H 1 <0> 0.1249 13 H4 1.2170 -1.7606 -0.0192 H 1 <0> 0.1249 14 H5 -0.9265 -0.5555 0.0082 H 1 <0> 0.1126 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC04063367 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1419 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1275 3 C3 -1.4163 -0.5341 0.0752 C.3 1 <0> -0.0963 4 C4 -2.0778 0.1086 1.3045 C.3 1 <0> -0.1238 5 C5 -1.2987 -0.1850 2.5832 C.3 1 <0> -0.0622 6 H1 -1.3526 -1.2530 2.7942 H 1 <0> 0.0881 7 C6 0.1753 0.2267 2.4608 C.3 1 <0> -0.0823 8 H2 0.2503 1.3045 2.3168 H 1 <0> 0.0883 9 C7 0.7521 -0.5233 1.2582 C.3 1 <0> -0.0777 10 H3 0.6124 -1.5981 1.3733 H 1 <0> 0.0882 11 C8 2.2043 -0.1824 0.8986 C.3 1 <0> -0.1115 12 C9 2.2739 -0.5512 -0.6084 C.3 1 <0> -0.1839 13 C10 0.8451 -0.4915 -1.1388 C.2 1 <0> 0.3799 14 O1 0.4693 -0.7784 -2.2500 O.2 1 <0> -0.4360 15 C11 0.9159 -0.1834 3.7370 C.3 1 <0> -0.1133 16 C12 0.3637 0.6182 4.9176 C.3 1 <0> -0.0981 17 C13 -1.1384 0.4123 4.9877 C.2 1 <0> -0.0330 18 C14 -1.6658 0.0945 6.1698 C.2 1 <0> -0.2178 19 C15 -3.1139 -0.1006 6.2985 C.2 1 <0> 0.3841 20 O2 -3.5937 -0.7428 7.2092 O.2 1 <0> -0.4501 21 C16 -3.9795 0.5434 5.2330 C.3 1 <0> -0.1673 22 C17 -3.3971 0.1548 3.8748 C.3 1 <0> -0.1014 23 C18 -1.9348 0.5862 3.7467 C.3 1 <0> -0.0902 24 C19 -1.9192 2.0518 3.3960 C.2 1 <0> 0.3511 25 O3 -2.9562 2.6662 3.3230 O.2 1 <0> -0.4384 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0654 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0625 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0735 29 H7 -1.9626 -0.2588 -0.8269 H 1 <0> 0.0746 30 H8 -1.4022 -1.6185 0.1855 H 1 <0> 0.0704 31 H9 -2.1270 1.1877 1.1582 H 1 <0> 0.0672 32 H10 -3.0904 -0.2812 1.4078 H 1 <0> 0.0747 33 H11 2.4006 0.8795 1.0467 H 1 <0> 0.0794 34 H12 2.8993 -0.7900 1.4782 H 1 <0> 0.0795 35 H13 2.8996 0.1661 -1.1397 H 1 <0> 0.0991 36 H14 2.6749 -1.5576 -0.7283 H 1 <0> 0.0983 37 H15 0.7674 -1.2480 3.9182 H 1 <0> 0.0714 38 H16 1.9801 0.0226 3.6227 H 1 <0> 0.0785 39 H17 0.8238 0.2704 5.8426 H 1 <0> 0.0849 40 H18 0.5812 1.6766 4.7743 H 1 <0> 0.0854 41 H19 -1.0268 -0.0197 7.0329 H 1 <0> 0.1411 42 H20 -5.0028 0.1773 5.3158 H 1 <0> 0.0964 43 H21 -3.9624 1.6273 5.3470 H 1 <0> 0.1029 44 H22 -3.4577 -0.9272 3.7586 H 1 <0> 0.0754 45 H23 -3.9839 0.6287 3.0879 H 1 <0> 0.0928 46 H24 -0.9806 2.5526 3.2101 H 1 <0> 0.0991 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 2 49 24 46 1 @MOLECULE ZINC00402813 24 24 0 0 0 SMALL USER_CHARGES (2S)-2-amino-3-(3-chloro-4-hydroxy-phenyl)propanoic acid @ATOM 1 C1 1.1604 3.1653 0.0075 C.ar 1 <0> -0.0829 2 C2 -0.0430 3.8445 0.0222 C.ar 1 <0> -0.1226 3 C3 -1.2365 3.1385 0.0298 C.ar 1 <0> 0.1241 4 C4 -1.2190 1.7501 0.0173 C.ar 1 <0> -0.0609 5 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1180 6 C6 1.1758 1.7831 0.0004 C.ar 1 <0> -0.1062 7 C7 2.4899 1.0455 -0.0151 C.3 1 <0> -0.0827 8 C8 2.9214 0.8027 -1.4628 C.3 1 <0> -0.0115 9 H1 2.9495 1.7521 -1.9976 H 1 <0> 0.1402 10 C9 4.2916 0.1757 -1.4801 C.2 1 <0> 0.4545 11 O1 4.4086 -1.0163 -1.6392 O.co2 1 <0> -0.6137 12 Cl1 -2.7108 0.8622 0.0196 Cl 1 <0> -0.0463 13 O2 -2.4214 3.8044 0.0438 O.3 1 <0> -0.4844 14 H2 2.0900 3.7151 0.0020 H 1 <0> 0.1441 15 H3 -0.0540 4.9244 0.0274 H 1 <0> 0.1456 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1373 17 H5 3.2470 1.6414 0.4946 H 1 <0> 0.1258 18 H6 2.3758 0.0892 0.4953 H 1 <0> 0.0967 19 H7 1.9178 -0.9863 -1.6375 H 1 <0> 0.4343 20 H8 1.0490 0.3265 -2.1738 H 1 <0> 0.4171 21 H9 -2.7723 4.0013 -0.8355 H 1 <0> 0.3975 22 O3 5.3822 0.9415 -1.3187 O.co2 1 <0> -0.6987 23 N1 1.9730 -0.1007 -2.1378 N.4 1 <0> -0.6275 24 H10 2.2982 -0.2768 -3.0957 H 1 <0> 0.4383 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 13 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC04063369 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5303 0.0105 C.3 1 <0> -0.1395 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1149 3 C3 -1.4260 -0.4873 -0.0758 C.3 1 <0> -0.1025 4 C4 -1.5360 -1.9942 0.1600 C.3 1 <0> -0.1211 5 C5 -0.9490 -2.3135 1.5373 C.3 1 <0> -0.0597 6 H1 -1.4451 -1.6927 2.2888 H 1 <0> 0.0862 7 C6 0.5388 -1.9738 1.5204 C.3 1 <0> -0.0809 8 H2 0.9730 -2.2022 2.5021 H 1 <0> 0.0805 9 C7 0.7492 -0.4828 1.2545 C.3 1 <0> -0.0680 10 H3 0.4774 0.1152 2.1367 H 1 <0> 0.0968 11 C8 2.2379 -0.2760 0.8627 C.3 1 <0> -0.1176 12 C9 2.2826 -0.4376 -0.6696 C.3 1 <0> -0.1893 13 C10 0.8481 -0.4536 -1.1642 C.2 1 <0> 0.3827 14 O1 0.4610 -0.7626 -2.2640 O.2 1 <0> -0.4361 15 C11 1.2583 -2.8130 0.4670 C.3 1 <0> -0.1280 16 C12 1.1421 -4.2978 0.8213 C.3 1 <0> -0.0980 17 C13 -0.3202 -4.6543 1.0057 C.2 1 <0> -0.0277 18 C14 -0.7805 -5.7225 0.3567 C.2 1 <0> -0.2220 19 C15 -2.1731 -6.1490 0.5155 C.2 1 <0> 0.3850 20 O2 -2.7037 -6.9093 -0.2669 O.2 1 <0> -0.4511 21 C16 -2.9121 -5.6181 1.7286 C.3 1 <0> -0.1663 22 C17 -2.6556 -4.1144 1.8116 C.3 1 <0> -0.1082 23 C18 -1.1736 -3.7878 1.8806 C.3 1 <0> -0.0839 24 C19 -0.7413 -4.0043 3.3116 C.2 1 <0> 0.3513 25 O3 -1.5361 -4.4026 4.1288 O.2 1 <0> -0.4395 26 H4 1.0039 1.9076 0.0027 H 1 <0> 0.0629 27 H5 -0.5459 1.8914 -0.8726 H 1 <0> 0.0607 28 H6 -0.5289 1.8818 0.9073 H 1 <0> 0.0706 29 H7 -2.0206 0.0335 0.6769 H 1 <0> 0.0722 30 H8 -1.8277 -0.2530 -1.0629 H 1 <0> 0.0719 31 H9 -2.5909 -2.2721 0.1263 H 1 <0> 0.0739 32 H10 -0.9968 -2.5335 -0.6158 H 1 <0> 0.0720 33 H11 2.5748 0.7269 1.1478 H 1 <0> 0.0749 34 H12 2.8747 -1.0184 1.3487 H 1 <0> 0.0810 35 H13 2.8197 0.4001 -1.1200 H 1 <0> 0.0983 36 H14 2.7793 -1.3700 -0.9382 H 1 <0> 0.0976 37 H15 0.8287 -2.6433 -0.5171 H 1 <0> 0.0718 38 H16 2.3192 -2.5515 0.4470 H 1 <0> 0.0830 39 H17 1.5618 -4.8974 0.0110 H 1 <0> 0.0832 40 H18 1.6919 -4.5004 1.7396 H 1 <0> 0.0873 41 H19 -0.1203 -6.2778 -0.2955 H 1 <0> 0.1389 42 H20 -3.9824 -5.8027 1.6158 H 1 <0> 0.0959 43 H21 -2.5505 -6.1133 2.6286 H 1 <0> 0.1025 44 H22 -3.1005 -3.6410 0.9400 H 1 <0> 0.0813 45 H23 -3.1416 -3.7247 2.7092 H 1 <0> 0.0905 46 H24 0.2787 -3.8027 3.6039 H 1 <0> 0.1014 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 2 49 24 46 1 @MOLECULE ZINC13542648 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3962 0.0097 C.ar 1 <0> -0.0406 2 C2 1.1625 2.0954 0.0022 C.ar 1 <0> -0.1571 3 C3 2.3762 1.4165 -0.0135 C.ar 1 <0> 0.1426 4 C4 2.4006 0.0259 -0.0212 C.ar 1 <0> -0.1582 5 C5 1.2269 -0.6828 -0.0138 C.ar 1 <0> -0.0571 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1799 7 C7 -1.2581 -0.7581 0.0100 C.2 1 <0> 0.3917 8 O1 -2.3178 -0.1681 0.0233 O.2 1 <0> -0.4282 9 C8 -1.2347 -2.2649 0.0017 C.3 1 <0> 0.0315 10 O2 -2.5744 -2.7622 0.0118 O.3 1 <0> -0.5540 11 O3 3.5404 2.1130 -0.0218 O.3 1 <0> -0.4973 12 H1 -0.9588 1.9243 0.0260 H 1 <0> 0.1404 13 H2 1.1490 3.1753 0.0081 H 1 <0> 0.1382 14 H3 3.3458 -0.4966 -0.0334 H 1 <0> 0.1381 15 H4 1.2469 -1.7626 -0.0205 H 1 <0> 0.1367 16 H5 -0.7238 -2.6154 -0.8951 H 1 <0> 0.0836 17 H6 -0.7068 -2.6249 0.8847 H 1 <0> 0.0836 18 H7 -2.6357 -3.7272 0.0072 H 1 <0> 0.3873 19 H8 3.8868 2.3105 0.8592 H 1 <0> 0.3986 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE ZINC32785907 80 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.6339 6.4747 2.4770 C.3 1 <0> -0.1187 2 C2 6.4199 5.2314 2.1491 C.2 1 <0> -0.1321 3 C3 6.3269 4.1756 2.9191 C.2 1 <0> -0.1694 4 C4 5.3410 4.1586 4.0586 C.3 1 <0> -0.0855 5 C5 4.3934 2.9685 3.8954 C.3 1 <0> -0.0762 6 C6 3.4074 2.9514 5.0350 C.2 1 <0> -0.1264 7 C7 2.2303 3.5079 4.8911 C.2 1 <0> -0.1626 8 C8 1.2936 3.6047 6.0676 C.3 1 <0> -0.0869 9 C9 0.8405 5.0557 6.2408 C.3 1 <0> -0.0756 10 C10 -0.0962 5.1525 7.4174 C.2 1 <0> -0.1272 11 C11 0.3663 5.4846 8.5972 C.2 1 <0> -0.1612 12 C12 -0.5431 5.4554 9.7985 C.3 1 <0> -0.0904 13 C13 0.0730 4.5693 10.8831 C.3 1 <0> -0.0900 14 C14 -0.8363 4.5401 12.0844 C.2 1 <0> -0.1634 15 C15 -1.3486 3.4049 12.4906 C.2 1 <0> -0.1266 16 C16 -2.1324 3.3493 13.7766 C.3 1 <0> -0.1181 17 C17 -1.1542 2.1546 11.6720 C.3 1 <0> -0.0830 18 C18 0.0829 1.4054 12.1713 C.3 1 <0> -0.0910 19 C19 0.2774 0.1552 11.3527 C.2 1 <0> -0.1635 20 C20 1.3679 -0.0006 10.6439 C.2 1 <0> -0.1252 21 C21 1.6193 -1.3003 9.9237 C.3 1 <0> -0.1178 22 C22 2.3712 1.1199 10.5487 C.3 1 <0> -0.0806 23 C23 3.4350 0.9457 11.6344 C.3 1 <0> -0.0876 24 C24 4.4382 2.0662 11.5392 C.2 1 <0> -0.1665 25 C25 5.7138 1.7945 11.4165 C.2 1 <0> -0.1321 26 C26 6.1953 0.3710 11.5289 C.3 1 <0> -0.1206 27 C27 6.6998 2.9056 11.1628 C.3 1 <0> -0.1183 28 C28 -1.5648 4.8673 7.2367 C.3 1 <0> -0.1197 29 C29 3.7757 2.2942 6.3402 C.3 1 <0> -0.1197 30 C30 7.3128 5.2027 0.9355 C.3 1 <0> -0.1189 31 H1 5.8597 6.7891 3.4959 H 1 <0> 0.0651 32 H2 5.9054 7.2699 1.7827 H 1 <0> 0.0597 33 H3 4.5679 6.2643 2.3895 H 1 <0> 0.0657 34 H4 6.9569 3.3175 2.7371 H 1 <0> 0.1073 35 H5 5.8783 4.0684 5.0027 H 1 <0> 0.0682 36 H6 4.7655 5.0843 4.0551 H 1 <0> 0.0710 37 H7 3.8560 3.0587 2.9514 H 1 <0> 0.0662 38 H8 4.9688 2.0427 3.8989 H 1 <0> 0.0669 39 H9 1.9310 3.8973 3.9292 H 1 <0> 0.1064 40 H10 0.4241 2.9709 5.8929 H 1 <0> 0.0675 41 H11 1.8084 3.2746 6.9699 H 1 <0> 0.0740 42 H12 1.7100 5.6895 6.4155 H 1 <0> 0.0660 43 H13 0.3257 5.3858 5.3385 H 1 <0> 0.0661 44 H14 1.3993 5.7794 8.7089 H 1 <0> 0.1062 45 H15 -0.6686 6.4672 10.1839 H 1 <0> 0.0668 46 H16 -1.5142 5.0537 9.5094 H 1 <0> 0.0715 47 H17 0.1985 3.5575 10.4977 H 1 <0> 0.0759 48 H18 1.0442 4.9710 11.1722 H 1 <0> 0.0686 49 H19 -1.0657 5.4550 12.6104 H 1 <0> 0.1068 50 H20 -3.1853 3.5404 13.5689 H 1 <0> 0.0644 51 H21 -2.0241 2.3620 14.2257 H 1 <0> 0.0628 52 H22 -1.7548 4.1051 14.4652 H 1 <0> 0.0612 53 H23 -2.0311 1.5150 11.7717 H 1 <0> 0.0667 54 H24 -1.0178 2.4237 10.6246 H 1 <0> 0.0739 55 H25 0.9599 2.0450 12.0717 H 1 <0> 0.0767 56 H26 -0.0535 1.1364 13.2188 H 1 <0> 0.0692 57 H27 -0.4824 -0.6124 11.3505 H 1 <0> 0.1067 58 H28 1.1936 -1.2486 8.9216 H 1 <0> 0.0647 59 H29 2.6929 -1.4752 9.8537 H 1 <0> 0.0621 60 H30 1.1532 -2.1171 10.4748 H 1 <0> 0.0610 61 H31 2.8463 1.0998 9.5679 H 1 <0> 0.0671 62 H32 1.8638 2.0746 10.6870 H 1 <0> 0.0746 63 H33 2.9598 0.9658 12.6152 H 1 <0> 0.0676 64 H34 3.9424 -0.0091 11.4960 H 1 <0> 0.0713 65 H35 4.1055 3.0931 11.5721 H 1 <0> 0.1066 66 H36 6.0913 -0.1251 10.5639 H 1 <0> 0.0653 67 H37 7.2429 0.3644 11.8298 H 1 <0> 0.0609 68 H38 5.5999 -0.1561 12.2744 H 1 <0> 0.0652 69 H39 7.0609 3.2953 12.1146 H 1 <0> 0.0644 70 H40 7.5404 2.5207 10.5854 H 1 <0> 0.0628 71 H41 6.2113 3.7046 10.6050 H 1 <0> 0.0613 72 H42 -1.7679 3.8285 7.4970 H 1 <0> 0.0646 73 H43 -2.1450 5.5243 7.8847 H 1 <0> 0.0654 74 H44 -1.8440 5.0427 6.1978 H 1 <0> 0.0603 75 H45 4.2778 3.0178 6.9824 H 1 <0> 0.0644 76 H46 2.8725 1.9355 6.8339 H 1 <0> 0.0668 77 H47 4.4430 1.4540 6.1484 H 1 <0> 0.0606 78 H48 7.2608 6.1634 0.4233 H 1 <0> 0.0611 79 H49 8.3403 5.0111 1.2449 H 1 <0> 0.0642 80 H50 6.9833 4.4127 0.2606 H 1 <0> 0.0650 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 30 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 35 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 39 1 19 8 9 1 20 8 40 1 21 8 41 1 22 9 10 1 23 9 42 1 24 9 43 1 25 10 11 2 26 10 28 1 27 11 12 1 28 11 44 1 29 12 13 1 30 12 45 1 31 12 46 1 32 13 14 1 33 13 47 1 34 13 48 1 35 14 15 2 36 14 49 1 37 15 16 1 38 15 17 1 39 16 50 1 40 16 51 1 41 16 52 1 42 17 18 1 43 17 53 1 44 17 54 1 45 18 19 1 46 18 55 1 47 18 56 1 48 19 20 2 49 19 57 1 50 20 21 1 51 20 22 1 52 21 58 1 53 21 59 1 54 21 60 1 55 22 23 1 56 22 61 1 57 22 62 1 58 23 24 1 59 23 63 1 60 23 64 1 61 24 25 2 62 24 65 1 63 25 26 1 64 25 27 1 65 26 66 1 66 26 67 1 67 26 68 1 68 27 69 1 69 27 70 1 70 27 71 1 71 28 72 1 72 28 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 30 80 1 @MOLECULE ZINC76927657 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0915 1.1861 -1.1571 C.ar 1 <0> -0.1363 2 C2 1.2763 1.8978 -1.1659 C.ar 1 <0> -0.1186 3 C3 2.4798 1.2508 -0.9459 C.ar 1 <0> -0.1529 4 C4 2.4968 -0.1146 -0.7154 C.ar 1 <0> 0.1557 5 C5 1.3006 -0.8328 -0.7060 C.ar 1 <0> 0.1385 6 C6 0.1004 -0.1788 -0.9277 C.ar 1 <0> -0.1513 7 N1 1.3248 -2.2153 -0.4705 N.pl3 1 <0> -0.6862 8 C7 2.4958 -2.8003 0.0356 C.ar 1 <0> 0.1093 9 C8 2.4718 -4.0853 0.5460 C.ar 1 <0> -0.1425 10 C9 3.6311 -4.6610 1.0470 C.ar 1 <0> -0.1491 11 C10 4.8161 -3.9623 1.0415 C.ar 1 <0> -0.0743 12 C11 4.8600 -2.6581 0.5280 C.ar 1 <0> -0.1702 13 C12 3.6895 -2.0763 0.0225 C.ar 1 <0> 0.1812 14 N2 3.7092 -0.7830 -0.4903 N.pl3 1 <0> -0.6548 15 C13 6.1235 -1.9070 0.5205 C.2 1 <0> 0.5310 16 O1 7.1644 -2.4574 0.8538 O.co2 1 <0> -0.6776 17 O2 6.1345 -0.7314 0.1809 O.co2 1 <0> -0.6878 18 H1 -0.8448 1.6975 -1.3253 H 1 <0> 0.1176 19 H2 1.2629 2.9627 -1.3454 H 1 <0> 0.1192 20 H3 3.4040 1.8095 -0.9543 H 1 <0> 0.1271 21 H4 -0.8268 -0.7325 -0.9214 H 1 <0> 0.1196 22 H5 0.5432 -2.7594 -0.6545 H 1 <0> 0.4066 23 H6 1.5471 -4.6431 0.5551 H 1 <0> 0.1170 24 H7 3.6026 -5.6648 1.4444 H 1 <0> 0.1175 25 H8 5.7132 -4.4184 1.4333 H 1 <0> 0.1287 26 H9 4.5528 -0.3481 -0.6903 H 1 <0> 0.4326 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 14 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 1 14 7 22 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 23 1 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 25 1 23 12 13 ar 24 12 15 1 25 13 14 1 26 14 26 1 27 15 16 2 28 15 17 1 @MOLECULE ZINC08585890 8 7 0 0 0 SMALL USER_CHARGES 1,1,1,2,2,2-hexachloroethane @ATOM 1 C1 -0.7385 2.2922 1.2707 C.3 1 <0> 0.1047 2 C2 -0.0224 1.7987 0.0119 C.3 1 <0> 0.1047 3 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0349 4 Cl2 1.6691 2.4228 -0.0009 Cl 1 <0> -0.0349 5 Cl3 -0.8944 2.3960 -1.4488 Cl 1 <0> -0.0349 6 Cl4 0.1335 1.6949 2.7314 Cl 1 <0> -0.0349 7 Cl5 -0.7630 4.0950 1.2807 Cl 1 <0> -0.0349 8 Cl6 -2.4300 1.6681 1.2835 Cl 1 <0> -0.0349 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 @MOLECULE ZINC04063371 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1329 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1096 3 C3 -1.4080 -0.5918 -0.1028 C.3 1 <0> -0.1008 4 C4 -2.1729 -0.3870 1.2010 C.3 1 <0> -0.1218 5 C5 -1.4512 -1.1463 2.3211 C.3 1 <0> -0.0602 6 H1 -1.3755 -2.2018 2.0596 H 1 <0> 0.0920 7 C6 -0.0531 -0.5561 2.4866 C.3 1 <0> -0.0753 8 H2 -0.1461 0.4895 2.7802 H 1 <0> 0.0743 9 C7 0.7350 -0.5746 1.2278 C.3 1 <0> -0.0718 10 H3 1.6660 -0.0273 1.3756 H 1 <0> 0.0835 11 C8 1.0741 -2.0134 0.7917 C.3 1 <0> -0.1180 12 C9 1.4547 -1.8447 -0.6975 C.3 1 <0> -0.1862 13 C10 0.8056 -0.5601 -1.1737 C.2 1 <0> 0.3716 14 O1 0.9044 -0.0694 -2.2727 O.2 1 <0> -0.4366 15 C11 0.6947 -1.3132 3.5893 C.3 1 <0> -0.1129 16 C12 -0.0155 -1.0906 4.9260 C.3 1 <0> -0.0957 17 C13 -1.4677 -1.5074 4.7785 C.2 1 <0> -0.0330 18 C14 -1.9761 -2.3238 5.7009 C.2 1 <0> -0.2200 19 C15 -3.3786 -2.7452 5.6138 C.2 1 <0> 0.3842 20 O2 -3.7806 -3.7461 6.1692 O.2 1 <0> -0.4502 21 C16 -4.2990 -1.8631 4.7932 C.3 1 <0> -0.1659 22 C17 -3.6176 -1.6161 3.4481 C.3 1 <0> -0.1037 23 C18 -2.2617 -0.9912 3.6144 C.3 1 <0> -0.0855 24 C19 -2.4952 0.4799 3.8430 C.2 1 <0> 0.3509 25 O3 -3.6218 0.9113 3.8962 O.2 1 <0> -0.4399 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0598 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0646 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0645 29 H7 -1.9432 -0.0994 -0.9146 H 1 <0> 0.0723 30 H8 -1.3377 -1.6588 -0.3145 H 1 <0> 0.0709 31 H9 -2.2061 0.6754 1.4422 H 1 <0> 0.0683 32 H10 -3.1873 -0.7714 1.0937 H 1 <0> 0.0774 33 H11 1.9172 -2.4010 1.3636 H 1 <0> 0.0806 34 H12 0.2049 -2.6629 0.8963 H 1 <0> 0.0776 35 H13 2.5376 -1.7750 -0.7997 H 1 <0> 0.0993 36 H14 1.0790 -2.6886 -1.2760 H 1 <0> 0.0986 37 H15 0.7062 -2.3779 3.3562 H 1 <0> 0.0737 38 H16 1.7180 -0.9434 3.6550 H 1 <0> 0.0768 39 H17 0.4615 -1.6935 5.6987 H 1 <0> 0.0855 40 H18 0.0367 -0.0361 5.1970 H 1 <0> 0.0858 41 H19 -1.3557 -2.6753 6.5121 H 1 <0> 0.1407 42 H20 -5.2532 -2.3665 4.6380 H 1 <0> 0.0965 43 H21 -4.4587 -0.9151 5.3070 H 1 <0> 0.1028 44 H22 -3.5014 -2.5673 2.9287 H 1 <0> 0.0746 45 H23 -4.2458 -0.9589 2.8468 H 1 <0> 0.0948 46 H24 -1.6549 1.1484 3.9593 H 1 <0> 0.0984 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 2 49 24 46 1 @MOLECULE ZINC38665036 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1232 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0513 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1857 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0609 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0944 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1429 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0552 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0859 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0471 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0325 11 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.5682 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4986 13 O3 0.6664 5.0675 1.2722 O.3 1 <0> -0.7404 14 P1 1.3407 5.9472 2.4399 P.3 1 <0> 2.1322 15 O4 0.7617 5.5055 3.8271 O.2 1 <0> -1.1852 16 O5 2.8921 5.7292 2.4283 O.3 1 <0> -1.1964 17 O6 1.0246 7.4629 2.2007 O.3 1 <0> -1.1770 18 O7 -1.4407 3.5824 0.1175 O.3 1 <0> -0.5111 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7286 20 P2 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1313 21 O9 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.1972 22 O10 -2.6768 0.9397 3.7946 O.3 1 <0> -1.1860 23 O11 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.1777 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4927 25 H5 -1.2598 3.4606 2.1720 H 1 <0> 0.0601 26 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0667 27 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3657 28 H8 1.1102 3.3433 -1.9887 H 1 <0> 0.3361 29 H9 -1.4926 4.5462 0.0571 H 1 <0> 0.3531 30 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3348 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 29 1 26 19 20 1 27 20 21 2 28 20 22 1 29 20 23 1 30 24 30 1 @MOLECULE ZINC38665038 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1228 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0654 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1871 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0576 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.0892 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1510 7 H3 1.3840 2.7187 -2.4952 H 1 <0> 0.0790 8 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0814 9 H4 3.1614 1.4993 -1.2694 H 1 <0> 0.0527 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0434 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5775 12 O2 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5230 13 O3 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7487 14 P1 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1305 15 O4 1.5651 3.1410 -5.2840 O.2 1 <0> -1.1813 16 O5 3.8534 2.9889 -4.1499 O.3 1 <0> -1.1956 17 O6 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1797 18 O7 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.5588 19 O8 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7352 20 P2 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1422 21 O9 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.1953 22 O10 -2.8959 3.6230 0.1386 O.3 1 <0> -1.1869 23 O11 -1.7925 5.4039 -1.3299 O.3 1 <0> -1.1770 24 O12 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5274 25 H5 -0.5637 1.4603 -3.3734 H 1 <0> 0.0718 26 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0854 27 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3650 28 H8 2.6125 -0.6982 -0.5109 H 1 <0> 0.3398 29 H9 0.4225 -0.7128 -3.2695 H 1 <0> 0.3745 30 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3476 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 18 29 1 26 19 20 1 27 20 21 2 28 20 22 1 29 20 23 1 30 24 30 1 @MOLECULE ZINC00000922 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3901 0.0097 C.ar 1 <0> -0.2235 2 C2 1.1505 2.0957 0.0023 C.ar 1 <0> -0.0256 3 C3 2.3784 1.4219 -0.0130 C.ar 1 <0> -0.2166 4 C4 2.4022 0.0160 -0.0208 C.ar 1 <0> 0.1823 5 C5 1.2119 -0.6882 -0.0133 C.ar 1 <0> -0.2473 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2176 7 N1 -1.1932 -0.7123 0.0101 N.pl3 1 <0> -0.8808 8 O1 3.5859 -0.6457 -0.0362 O.3 1 <0> -0.4763 9 C7 3.6351 2.1803 -0.0214 C.2 1 <0> 0.5228 10 O2 3.6114 3.4040 -0.0150 O.co2 1 <0> -0.7001 11 O3 4.7066 1.5889 -0.0349 O.co2 1 <0> -0.6797 12 H1 -0.9610 1.9143 0.0260 H 1 <0> 0.1124 13 H2 1.1280 3.1755 0.0080 H 1 <0> 0.1280 14 H3 1.2224 -1.7682 -0.0195 H 1 <0> 0.1164 15 H4 -2.0386 -0.2368 0.0211 H 1 <0> 0.3935 16 H5 -1.1823 -1.6822 0.0048 H 1 <0> 0.3925 17 H6 3.9379 -0.8424 0.8427 H 1 <0> 0.3843 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 7 16 1 15 8 17 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC00000920 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3955 0.0097 C.ar 1 <0> -0.0398 2 C2 1.1575 2.0927 0.0022 C.ar 1 <0> -0.2149 3 C3 2.3730 1.4128 -0.0130 C.ar 1 <0> 0.2000 4 C4 2.3959 0.0201 -0.0212 C.ar 1 <0> -0.2150 5 C5 1.2255 -0.6839 -0.0142 C.ar 1 <0> -0.0398 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1897 7 C7 -1.2609 -0.7588 0.0105 C.2 1 <0> 0.5226 8 O1 -2.3295 -0.1631 0.0243 O.co2 1 <0> -0.6957 9 O2 -1.2426 -1.9822 0.0038 O.co2 1 <0> -0.6958 10 N1 3.5654 2.1253 -0.0206 N.pl3 1 <0> -0.8832 11 H1 -0.9590 1.9234 0.0261 H 1 <0> 0.1241 12 H2 1.1437 3.1726 0.0078 H 1 <0> 0.1099 13 H3 3.3403 -0.5037 -0.0334 H 1 <0> 0.1099 14 H4 1.2441 -1.7637 -0.0213 H 1 <0> 0.1241 15 H5 3.5509 3.0952 -0.0152 H 1 <0> 0.3916 16 H6 4.4126 1.6530 -0.0312 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 15 1 16 10 16 1 @MOLECULE ZINC04623761 20 20 0 0 0 SMALL USER_CHARGES 3-phenylprop-2-en-1-ol @ATOM 1 C1 0.4411 -3.2656 1.9665 C.ar 1 <0> -0.1180 2 C2 -0.3813 -2.8752 3.0082 C.ar 1 <0> -0.1213 3 C3 -0.8023 -1.5648 3.1049 C.ar 1 <0> -0.1166 4 C4 -0.3963 -0.6325 2.1494 C.ar 1 <0> -0.0633 5 C5 0.4289 -1.0338 1.0982 C.ar 1 <0> -0.1067 6 C6 0.8475 -2.3460 1.0161 C.ar 1 <0> -0.1193 7 C7 -0.8435 0.7730 2.2469 C.2 1 <0> -0.1130 8 C8 -0.9889 1.3414 3.4357 C.2 1 <0> -0.1412 9 C9 -0.5283 0.6210 4.6767 C.3 1 <0> 0.0926 10 O1 0.1634 1.5356 5.5293 O.3 1 <0> -0.5726 11 H1 0.7675 -4.2926 1.8951 H 1 <0> 0.1232 12 H2 -0.6948 -3.5978 3.7471 H 1 <0> 0.1244 13 H3 -1.4443 -1.2613 3.9186 H 1 <0> 0.1256 14 H4 0.7429 -0.3180 0.3530 H 1 <0> 0.1251 15 H5 1.4898 -2.6570 0.2055 H 1 <0> 0.1246 16 H6 -1.0518 1.3369 1.3497 H 1 <0> 0.1285 17 H7 -1.4374 2.3206 3.5148 H 1 <0> 0.1244 18 H8 0.1412 -0.1925 4.3972 H 1 <0> 0.0654 19 H9 -1.3923 0.2158 5.2033 H 1 <0> 0.0556 20 H10 0.4890 1.1396 6.3492 H 1 <0> 0.3826 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 1 18 9 18 1 19 9 19 1 20 10 20 1 @MOLECULE ZINC19721276 68 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1097 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0742 3 C3 0.0084 -0.7966 -1.1021 C.ar 1 <0> -0.0799 4 C4 0.0226 -2.1388 -0.6749 C.ar 1 <0> 0.1116 5 C5 0.0250 -3.2260 -1.5387 C.ar 1 <0> -0.0300 6 C6 0.0228 -4.5543 -1.1012 C.ar 1 <0> 0.1303 7 N1 0.0400 -5.0041 0.1541 N.ar 1 <0> -0.5375 8 C7 0.0336 -6.3373 0.1663 C.ar 1 <0> 0.0902 9 C8 0.0550 -7.1848 1.2795 C.ar 1 <0> 0.0361 10 C9 0.1032 -6.7167 2.5850 C.ar 1 <0> 0.1037 11 C10 0.1584 -7.5502 3.7197 C.ar 1 <0> 0.0016 12 C11 0.2000 -6.7576 4.8225 C.ar 1 <0> -0.0728 13 C12 0.1664 -5.4146 4.3961 C.ar 1 <0> 0.1427 14 N2 0.1145 -5.4103 3.0203 N.pl3 1 <0> -0.5993 15 H1 0.0901 -4.6225 2.4548 H 1 <0> 0.3818 16 C13 0.1838 -4.3280 5.2590 C.ar 1 <0> -0.0323 17 C14 0.1342 -2.9996 4.8225 C.ar 1 <0> 0.0935 18 N3 0.0923 -2.5503 3.5680 N.ar 1 <0> -0.5537 19 C15 0.0578 -1.2172 3.5566 C.ar 1 <0> 0.1577 20 C16 0.0195 -0.3700 2.4446 C.ar 1 <0> -0.1039 21 C17 0.0242 -0.8376 1.1369 C.ar 1 <0> 0.1671 22 N4 0.0324 -2.1434 0.7013 N.pl3 1 <0> -0.6105 23 H2 0.0461 -2.9312 1.2670 H 1 <0> 0.3853 24 C18 0.0710 -0.7422 4.9475 C.2 1 <0> -0.1185 25 C19 0.1202 -1.8423 5.7292 C.2 1 <0> -0.0336 26 C20 0.1543 -1.8769 7.2355 C.3 1 <0> -0.1139 27 C21 0.2698 -7.2314 6.2513 C.3 1 <0> -0.1116 28 C22 0.1688 -9.0572 3.7116 C.3 1 <0> -0.0643 29 C23 1.6135 -9.5568 3.6470 C.3 1 <0> -0.1779 30 C24 1.6239 -11.0637 3.6389 C.2 1 <0> 0.4912 31 O1 0.5733 -11.6809 3.6809 O.co2 1 <0> -0.6854 32 O2 2.6830 -11.6658 3.5904 O.co2 1 <0> -0.6798 33 C25 0.0041 -6.8125 -1.2243 C.2 1 <0> -0.0026 34 C26 -0.0004 -5.7122 -2.0070 C.2 1 <0> -0.0772 35 C27 -0.0244 -5.6778 -3.5134 C.3 1 <0> -0.1043 36 C28 -0.0174 -8.2469 -1.6861 C.3 1 <0> -0.0600 37 C29 1.4138 -8.7842 -1.7481 C.3 1 <0> -0.1794 38 C30 1.3922 -10.2186 -2.2099 C.2 1 <0> 0.4912 39 O3 0.3306 -10.7608 -2.4658 O.co2 1 <0> -0.6875 40 O4 2.4364 -10.8368 -2.3277 O.co2 1 <0> -0.6802 41 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0964 42 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0948 43 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0842 44 H6 0.0033 -0.4569 -2.1273 H 1 <0> 0.1923 45 H7 0.0305 -3.0348 -2.6113 H 1 <0> 0.2079 46 H8 0.0299 -8.2608 1.1138 H 1 <0> 0.2210 47 H9 0.2403 -4.5188 6.3303 H 1 <0> 0.2054 48 H10 -0.0144 0.7056 2.6118 H 1 <0> 0.2021 49 H11 0.0461 0.2853 5.2794 H 1 <0> 0.1946 50 H12 1.1894 -1.8552 7.5761 H 1 <0> 0.1013 51 H13 -0.3765 -1.0109 7.6309 H 1 <0> 0.0980 52 H14 -0.3255 -2.7896 7.5888 H 1 <0> 0.0883 53 H15 1.3132 -7.3348 6.5492 H 1 <0> 0.1009 54 H16 -0.2229 -6.5064 6.8991 H 1 <0> 0.0820 55 H17 -0.2303 -8.1959 6.3391 H 1 <0> 0.1036 56 H18 -0.3038 -9.4287 4.6208 H 1 <0> 0.1089 57 H19 -0.3802 -9.4196 2.8425 H 1 <0> 0.0985 58 H20 2.0861 -9.1853 2.7378 H 1 <0> 0.0617 59 H21 2.1625 -9.1943 4.5161 H 1 <0> 0.0649 60 H22 -0.0218 -4.6421 -3.8533 H 1 <0> 0.0783 61 H23 0.8554 -6.1901 -3.9027 H 1 <0> 0.1030 62 H24 -0.9243 -6.1762 -3.8739 H 1 <0> 0.1016 63 H25 -0.6002 -8.8453 -0.9859 H 1 <0> 0.0992 64 H26 -0.4698 -8.3030 -2.6762 H 1 <0> 0.1081 65 H27 1.9966 -8.1858 -2.4483 H 1 <0> 0.0642 66 H28 1.8661 -8.7281 -0.7580 H 1 <0> 0.0612 67 H29 0.0555 -4.4421 0.9446 H 1 <0> 0.3849 68 H30 0.0880 -3.1122 2.7773 H 1 <0> 0.3886 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 21 ar 6 2 3 ar 7 3 4 ar 8 3 44 1 9 4 22 1 10 4 5 ar 11 5 6 ar 12 5 45 1 13 6 34 1 14 6 7 ar 15 7 8 ar 16 7 67 1 17 8 9 ar 18 8 33 1 19 9 10 ar 20 9 46 1 21 10 14 1 22 10 11 ar 23 11 12 ar 24 11 28 1 25 12 13 ar 26 12 27 1 27 13 14 1 28 13 16 ar 29 14 15 1 30 16 17 ar 31 16 47 1 32 17 25 1 33 17 18 ar 34 18 19 ar 35 18 68 1 36 19 20 ar 37 19 24 1 38 20 21 ar 39 20 48 1 40 21 22 1 41 22 23 1 42 24 25 2 43 24 49 1 44 25 26 1 45 26 50 1 46 26 51 1 47 26 52 1 48 27 53 1 49 27 54 1 50 27 55 1 51 28 29 1 52 28 56 1 53 28 57 1 54 29 30 1 55 29 58 1 56 29 59 1 57 30 31 2 58 30 32 1 59 33 34 2 60 33 36 1 61 34 35 1 62 35 60 1 63 35 61 1 64 35 62 1 65 36 37 1 66 36 63 1 67 36 64 1 68 37 38 1 69 37 65 1 70 37 66 1 71 38 39 2 72 38 40 1 @MOLECULE ZINC13541556 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0612 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0612 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0692 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0655 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1902 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0642 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0718 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0653 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0574 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1911 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7435 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1461 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1895 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1890 15 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1883 16 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.5219 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.5276 18 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7347 19 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1385 20 O8 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.1994 21 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1828 22 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1811 23 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5402 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5228 25 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0593 26 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0651 27 H7 4.0325 1.3208 1.9851 H 1 <0> 0.3491 28 H8 3.0559 1.4261 3.7121 H 1 <0> 0.3483 29 H9 -1.2025 3.3994 0.5160 H 1 <0> 0.3654 30 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3519 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 27 1 24 17 28 1 25 18 19 1 26 19 20 2 27 19 21 1 28 19 22 1 29 23 29 1 30 24 30 1 @MOLECULE ZINC04430890 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3914 0.0097 C.2 1 <0> -0.1523 2 C2 -1.2628 2.0576 0.0320 C.2 1 <0> 0.2330 3 N1 -2.4246 1.3051 0.0456 N.am 1 <0> -0.6034 4 H1 -3.2883 1.7464 0.0607 H 1 <0> 0.4235 5 C3 -2.3555 -0.0399 0.0375 C.2 1 <0> 0.7147 6 O1 -3.3857 -0.6861 0.0496 O.2 1 <0> -0.5753 7 N2 -1.1776 -0.6864 0.0158 N.am 1 <0> -0.6368 8 H2 -1.1668 -1.6563 0.0099 H 1 <0> 0.4287 9 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5577 10 O2 1.1720 -0.6684 -0.0131 O.3 1 <0> -0.5975 11 N3 -0.9972 3.3526 0.0349 N.2 1 <0> -0.5356 12 C5 0.3228 3.5233 0.0158 C.2 1 <0> 0.2065 13 N4 0.9313 2.3584 0.0058 N.2 1 <0> -0.4481 14 Cl1 1.1250 5.0628 0.0113 Cl 1 <0> -0.0152 @BOND 1 1 9 2 2 1 13 1 3 1 2 1 4 2 11 2 5 2 3 1 6 3 4 1 7 3 5 am 8 5 6 2 9 5 7 am 10 7 8 1 11 7 9 1 12 9 10 1 13 11 12 1 14 12 13 2 15 12 14 1 @MOLECULE ZINC62227651 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1870 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0640 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1622 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0669 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1665 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1611 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0637 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1477 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0583 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0726 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5507 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7051 13 P1 1.3994 4.5629 -2.2595 P.3 1 <0> 2.2128 14 O3 1.9816 5.8195 -1.5746 O.2 1 <0> -1.1047 15 O4 2.5350 3.7873 -2.9635 O.3 1 <0> -1.1285 16 O5 0.2979 5.0061 -3.3468 O.3 1 <0> -0.8859 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7148 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2287 19 O7 0.7696 5.5117 3.8079 O.2 1 <0> -1.1136 20 O8 2.8706 5.7322 2.4285 O.3 1 <0> -1.1310 21 O9 1.0158 7.5048 2.1941 O.3 1 <0> -0.8831 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7252 23 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2257 24 O11 -2.4745 5.7419 1.5538 O.2 1 <0> -1.1190 25 O12 -3.9026 3.6739 1.7761 O.3 1 <0> -1.1130 26 O13 -3.1471 4.9196 3.9009 O.3 1 <0> -0.8873 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7138 28 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.2333 29 O15 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1363 30 O16 -2.6763 0.9287 3.7759 O.3 1 <0> -1.1109 31 O17 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8820 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7065 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2116 34 O19 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1287 35 O20 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1006 36 O21 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8869 37 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0838 38 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0770 39 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3694 40 H8 0.6432 5.5780 -4.0459 H 1 <0> 0.3908 41 H9 1.3919 8.0951 2.8613 H 1 <0> 0.3858 42 H10 -3.9394 5.4719 3.9494 H 1 <0> 0.3832 43 H11 -4.5514 -0.9014 2.7308 H 1 <0> 0.3843 44 H12 -2.3209 0.9185 -4.1816 H 1 <0> 0.3912 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 16 40 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 21 41 1 30 22 23 1 31 23 24 2 32 23 25 1 33 23 26 1 34 26 42 1 35 27 28 1 36 28 29 2 37 28 30 1 38 28 31 1 39 31 43 1 40 32 33 1 41 33 34 2 42 33 35 1 43 33 36 1 44 36 44 1 @MOLECULE ZINC00000882 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2972 0.0092 C.2 1 <0> 0.2537 2 N1 1.2591 1.7803 -0.0004 N.pl3 1 <0> -0.5796 3 H1 1.5187 2.7149 0.0024 H 1 <0> 0.4322 4 C2 2.1075 0.7022 -0.0143 C.ar 1 <0> 0.3013 5 C3 1.2855 -0.4376 -0.0126 C.ar 1 <0> -0.1134 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4641 7 C4 1.9020 -1.7001 -0.0252 C.ar 1 <0> 0.5093 8 N3 3.2299 -1.7563 -0.0382 N.ar 1 <0> -0.5926 9 C5 3.9609 -0.6567 -0.0393 C.ar 1 <0> 0.3673 10 N4 3.4272 0.5466 -0.0277 N.ar 1 <0> -0.5625 11 N5 1.1443 -2.8581 -0.0238 N.pl3 1 <0> -0.8165 12 H2 -0.9084 1.9047 0.0251 H 1 <0> 0.2277 13 H3 5.0370 -0.7480 -0.0501 H 1 <0> 0.2066 14 H4 0.1759 -2.8041 -0.0139 H 1 <0> 0.4193 15 H5 1.5816 -3.7239 -0.0326 H 1 <0> 0.4113 @BOND 1 1 6 2 2 1 2 1 3 1 12 1 4 2 3 1 5 2 4 1 6 4 10 ar 7 4 5 ar 8 5 6 1 9 5 7 ar 10 7 8 ar 11 7 11 1 12 8 9 ar 13 9 10 ar 14 9 13 1 15 11 14 1 16 11 15 1 @MOLECULE ZINC06018563 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0233 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3065 3 C2 0.6263 -0.6188 1.0423 C.ar 1 <0> 0.1102 4 C3 1.2017 0.1396 2.0501 C.ar 1 <0> -0.1924 5 C4 1.8365 -0.4804 3.1073 C.ar 1 <0> -0.0607 6 C5 1.8998 -1.8716 3.1637 C.ar 1 <0> -0.0484 7 C6 1.3213 -2.6349 2.1513 C.ar 1 <0> -0.0909 8 C7 0.6815 -2.0090 1.0963 C.ar 1 <0> 0.0763 9 O2 0.1112 -2.7512 0.1097 O.3 1 <0> -0.4849 10 C8 2.5823 -2.5386 4.2993 C.2 1 <0> -0.2389 11 C9 1.8886 -3.3169 5.1709 C.2 1 <0> 0.1317 12 O3 2.4677 -3.9456 6.1960 O.3 1 <0> -0.2160 13 C10 3.7030 -3.6188 6.6222 C.ar 1 <0> 0.1588 14 C11 4.1611 -4.0485 7.8611 C.ar 1 <0> -0.1704 15 C12 5.4369 -3.7103 8.2784 C.ar 1 <0> 0.1735 16 C13 6.2696 -2.9417 7.4673 C.ar 1 <0> -0.1707 17 C14 5.8338 -2.5077 6.2476 C.ar 1 <0> -0.0143 18 C15 4.5493 -2.8371 5.8158 C.ar 1 <0> -0.2288 19 C16 4.0339 -2.3804 4.5100 C.2 1 <0> 0.4307 20 O4 4.7617 -1.8987 3.6590 O.2 1 <0> -0.4472 21 O5 5.8812 -4.1311 9.4900 O.3 1 <0> -0.4914 22 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0572 23 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1032 24 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0574 25 H4 1.1534 1.2177 2.0078 H 1 <0> 0.1367 26 H5 2.2845 0.1126 3.8909 H 1 <0> 0.1277 27 H6 1.3688 -3.7131 2.1924 H 1 <0> 0.1384 28 H7 0.7068 -2.9531 -0.6248 H 1 <0> 0.3886 29 H8 0.8242 -3.4312 5.0285 H 1 <0> 0.2017 30 H9 3.5235 -4.6445 8.4972 H 1 <0> 0.1515 31 H10 7.2637 -2.6879 7.8046 H 1 <0> 0.1440 32 H11 6.4807 -1.9119 5.6209 H 1 <0> 0.1473 33 H12 6.3266 -4.9891 9.4693 H 1 <0> 0.4027 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 27 1 16 8 9 1 17 9 28 1 18 10 19 1 19 10 11 2 20 11 12 1 21 11 29 1 22 12 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 30 1 27 15 16 ar 28 15 21 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 19 1 34 19 20 2 35 21 33 1 @MOLECULE ZINC18068118 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3946 0.0097 C.ar 1 <0> -0.1066 2 C2 1.1676 2.0995 0.0022 C.ar 1 <0> -0.1266 3 C3 2.3804 1.4252 -0.0135 C.ar 1 <0> 0.0736 4 C4 2.4077 0.0310 -0.0217 C.ar 1 <0> 0.0812 5 C5 1.2258 -0.6832 -0.0138 C.ar 1 <0> -0.1181 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0380 7 C7 -1.2600 -0.7587 0.0105 C.2 1 <0> -0.1016 8 C8 -2.4391 -0.1018 0.0257 C.2 1 <0> -0.0870 9 C9 -3.6938 -0.8521 0.0342 C.2 1 <0> 0.1219 10 C10 -4.8936 -0.1741 0.0440 C.2 1 <0> -0.2271 11 C11 -6.0971 -0.8982 0.0516 C.2 1 <0> 0.3165 12 C12 -6.0441 -2.2845 0.0490 C.2 1 <0> -0.4880 13 C13 -4.8000 -2.9208 0.0389 C.2 1 <0> 0.4952 14 O1 -4.7429 -4.1397 0.0362 O.2 1 <0> -0.5596 15 O2 -3.6651 -2.1991 0.0267 O.3 1 <0> -0.2928 16 O3 -7.2888 -0.2541 0.0617 O.3 1 <0> -0.6829 17 O4 3.5986 -0.6255 -0.0379 O.3 1 <0> -0.4884 18 O5 3.5448 2.1255 -0.0213 O.3 1 <0> -0.4889 19 H1 -0.9592 1.9220 0.0260 H 1 <0> 0.1364 20 H2 1.1518 3.1793 0.0081 H 1 <0> 0.1347 21 H3 1.2457 -1.7630 -0.0205 H 1 <0> 0.1382 22 H4 -1.2436 -1.8386 0.0045 H 1 <0> 0.1349 23 H5 -2.4555 0.9780 0.0317 H 1 <0> 0.1443 24 H6 -4.9084 0.9058 0.0462 H 1 <0> 0.1346 25 H7 -6.9544 -2.8655 0.0551 H 1 <0> 0.1230 26 H8 3.9523 -0.8204 0.8407 H 1 <0> 0.3861 27 H9 3.8906 2.3235 0.8598 H 1 <0> 0.3848 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 15 1 18 9 10 2 19 10 11 1 20 10 24 1 21 11 12 2 22 11 16 1 23 12 13 1 24 12 25 1 25 13 14 2 26 13 15 1 27 17 26 1 28 18 27 1 @MOLECULE ZINC34294797 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1235 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2889 3 N1 0.0215 -0.6552 1.1159 N.2 1 <0> -0.4869 4 C3 0.0414 -2.1200 1.1079 C.3 1 <0> 0.0082 5 H1 0.0365 -2.4778 0.0783 H 1 <0> 0.0665 6 C4 1.3042 -2.6169 1.8144 C.3 1 <0> -0.0415 7 C5 2.5186 -2.1973 1.0267 C.2 1 <0> 0.0939 8 C6 3.0593 -2.8471 -0.0216 C.2 1 <0> -0.0125 9 N2 4.1258 -2.1482 -0.4377 N.pl3 1 <0> -0.4705 10 C7 4.2664 -1.0900 0.3128 C.cat 1 <0> 0.2782 11 N3 3.2804 -1.0795 1.2356 N.pl3 1 <0> -0.5035 12 H2 3.1396 -0.4066 1.9199 H 1 <0> 0.4639 13 C8 -1.1753 -2.6429 1.8271 C.2 1 <0> 0.5017 14 O1 -1.6616 -3.7131 1.5038 O.co2 1 <0> -0.6849 15 O2 -1.6734 -1.9956 2.7324 O.co2 1 <0> -0.6627 16 O3 0.0001 -0.6723 -1.1701 O.3 1 <0> -0.5233 17 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0774 18 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0781 19 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0967 20 H6 1.3538 -2.1870 2.8149 H 1 <0> 0.1020 21 H7 1.2761 -3.7041 1.8871 H 1 <0> 0.1173 22 H8 2.6976 -3.7694 -0.4517 H 1 <0> 0.2222 23 H9 5.0407 -0.3440 0.2104 H 1 <0> 0.2602 24 H10 -0.0151 -0.0998 -1.9492 H 1 <0> 0.3929 25 H11 4.7018 -2.3912 -1.1794 H 1 <0> 0.4613 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 20 1 13 6 21 1 14 7 11 1 15 7 8 2 16 8 9 1 17 8 22 1 18 9 10 2 19 9 25 1 20 10 11 1 21 10 23 1 22 11 12 1 23 13 14 2 24 13 15 1 25 16 24 1 @MOLECULE ZINC62227659 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3414 2.2389 -0.5227 C.3 1 <0> -0.1441 2 C2 -1.1307 0.7749 -0.2341 C.2 1 <0> -0.0294 3 C3 -1.2897 0.3097 1.0066 C.2 1 <0> -0.2671 4 C4 -1.6684 1.2208 2.0863 C.2 1 <0> 0.3633 5 O1 -1.8130 0.7979 3.2143 O.2 1 <0> -0.4662 6 C5 -0.7405 -0.1639 -1.3466 C.3 1 <0> -0.0932 7 C6 -1.9979 -0.6392 -2.0773 C.3 1 <0> -0.0919 8 C7 -1.6077 -1.5780 -3.1898 C.2 1 <0> -0.1392 9 C8 -2.0783 -2.8004 -3.2106 C.2 1 <0> -0.1473 10 C9 -2.9009 -3.3109 -2.0557 C.3 1 <0> -0.1175 11 C10 -1.7971 -3.6960 -4.3895 C.3 1 <0> 0.1129 12 O2 -1.0042 -2.9898 -5.3459 O.3 1 <0> -0.5723 13 H1 -0.3996 2.7732 -0.3971 H 1 <0> 0.0841 14 H2 -1.6942 2.3603 -1.5469 H 1 <0> 0.0768 15 H3 -2.0827 2.6422 0.1671 H 1 <0> 0.0748 16 H4 -1.1388 -0.7395 1.2134 H 1 <0> 0.1284 17 H5 -1.8194 2.2700 1.8795 H 1 <0> 0.0967 18 H6 -0.0872 0.3553 -2.0478 H 1 <0> 0.0817 19 H7 -0.2159 -1.0234 -0.9294 H 1 <0> 0.0772 20 H8 -2.6512 -1.1584 -1.3762 H 1 <0> 0.0757 21 H9 -2.5225 0.2203 -2.4945 H 1 <0> 0.0767 22 H10 -0.9401 -1.2430 -3.9699 H 1 <0> 0.1227 23 H11 -3.9413 -3.0159 -2.1923 H 1 <0> 0.0680 24 H12 -2.8338 -4.3980 -2.0145 H 1 <0> 0.0626 25 H13 -2.5224 -2.8880 -1.1251 H 1 <0> 0.0714 26 H14 -1.2574 -4.5811 -4.0528 H 1 <0> 0.0550 27 H15 -2.7382 -3.9974 -4.8495 H 1 <0> 0.0570 28 H16 -0.7845 -3.5066 -6.1331 H 1 <0> 0.3832 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 16 1 9 4 5 2 10 4 17 1 11 6 7 1 12 6 18 1 13 6 19 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 9 2 18 8 22 1 19 9 10 1 20 9 11 1 21 10 23 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 11 27 1 27 12 28 1 @MOLECULE ZINC08036006 67 66 0 0 0 SMALL USER_CHARGES (3-carboxy-2-tetradecanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 4.3290 15.5050 8.4426 C.3 1 <0> -0.1542 2 C2 4.2653 13.9764 8.4286 C.3 1 <0> -0.1262 3 C3 4.0169 13.4893 6.9996 C.3 1 <0> -0.1212 4 C4 3.9532 11.9607 6.9857 C.3 1 <0> -0.1213 5 C5 3.7048 11.4737 5.5567 C.3 1 <0> -0.1204 6 C6 3.6411 9.9451 5.5427 C.3 1 <0> -0.1210 7 C7 3.3926 9.4580 4.1138 C.3 1 <0> -0.1201 8 C8 3.3290 7.9294 4.0998 C.3 1 <0> -0.1213 9 C9 3.0805 7.4423 2.6708 C.3 1 <0> -0.1196 10 C10 3.0168 5.9137 2.6569 C.3 1 <0> -0.1205 11 C11 2.7684 5.4266 1.2279 C.3 1 <0> -0.1184 12 C12 2.7047 3.8980 1.2140 C.3 1 <0> -0.1089 13 C13 2.4563 3.4110 -0.2150 C.3 1 <0> -0.1074 14 C14 2.3936 1.9053 -0.2288 C.2 1 <0> 0.4592 15 O1 2.5332 1.2855 0.7989 O.2 1 <0> -0.4495 16 O2 2.1825 1.2529 -1.3827 O.3 1 <0> -0.3670 17 C15 2.2687 -0.1961 -1.3460 C.3 1 <0> 0.0783 18 H1 2.1716 -0.5399 -0.3162 H 1 <0> 0.1129 19 C16 3.6210 -0.6409 -1.9068 C.3 1 <0> -0.1751 20 C17 4.7243 -0.1529 -1.0037 C.2 1 <0> 0.4533 21 O3 4.4566 0.4852 -0.0132 O.co2 1 <0> -0.6166 22 C18 1.1437 -0.7955 -2.1921 C.3 1 <0> -0.0080 23 N1 -0.1504 -0.5136 -1.5565 N.4 1 <0> -0.2705 24 C19 -0.4174 0.9300 -1.6086 C.3 1 <0> -0.0452 25 C20 -0.1144 -0.9546 -0.1558 C.3 1 <0> -0.0561 26 C21 -1.2135 -1.2342 -2.2696 C.3 1 <0> -0.0429 27 H2 3.3851 15.9113 8.0791 H 1 <0> 0.0531 28 H3 4.5060 15.8520 9.4606 H 1 <0> 0.0533 29 H4 5.1413 15.8407 7.7979 H 1 <0> 0.0534 30 H5 3.4530 13.6407 9.0733 H 1 <0> 0.0601 31 H6 5.2092 13.5701 8.7920 H 1 <0> 0.0605 32 H7 4.8292 13.8250 6.3550 H 1 <0> 0.0607 33 H8 3.0730 13.8956 6.6362 H 1 <0> 0.0602 34 H9 3.1409 11.6250 7.6303 H 1 <0> 0.0602 35 H10 4.8971 11.5544 7.3491 H 1 <0> 0.0609 36 H11 4.5170 11.8094 4.9120 H 1 <0> 0.0606 37 H12 2.7609 11.8800 5.1933 H 1 <0> 0.0598 38 H13 2.8288 9.6093 6.1874 H 1 <0> 0.0600 39 H14 4.5850 9.5387 5.9062 H 1 <0> 0.0610 40 H15 4.2049 9.7937 3.4691 H 1 <0> 0.0607 41 H16 2.4487 9.8643 3.7504 H 1 <0> 0.0595 42 H17 2.5167 7.5937 4.7445 H 1 <0> 0.0599 43 H18 4.2729 7.5231 4.4632 H 1 <0> 0.0618 44 H19 3.8928 7.7780 2.0262 H 1 <0> 0.0616 45 H20 2.1366 7.8486 2.3074 H 1 <0> 0.0593 46 H21 2.2046 5.5780 3.3016 H 1 <0> 0.0607 47 H22 3.9607 5.5074 3.0203 H 1 <0> 0.0648 48 H23 3.5807 5.7623 0.5833 H 1 <0> 0.0650 49 H24 1.8245 5.8329 0.8645 H 1 <0> 0.0603 50 H25 1.8924 3.5623 1.8586 H 1 <0> 0.0669 51 H26 3.6486 3.4917 1.5774 H 1 <0> 0.0801 52 H27 3.2686 3.7467 -0.8597 H 1 <0> 0.1042 53 H28 1.5124 3.8173 -0.5784 H 1 <0> 0.0928 54 H29 3.6512 -1.7291 -1.9620 H 1 <0> 0.0878 55 H30 3.7561 -0.2226 -2.9042 H 1 <0> 0.0838 56 H31 1.2828 -1.8737 -2.2703 H 1 <0> 0.1424 57 H32 1.1632 -0.3534 -3.1882 H 1 <0> 0.1371 58 H33 0.2336 1.4456 -0.9025 H 1 <0> 0.1205 59 H34 -0.2251 1.2990 -2.6161 H 1 <0> 0.1239 60 H35 -1.4586 1.1167 -1.3459 H 1 <0> 0.1149 61 H36 -1.1120 -0.8745 0.2761 H 1 <0> 0.1213 62 H37 0.2192 -1.9913 -0.1097 H 1 <0> 0.1230 63 H38 0.5763 -0.3254 0.4056 H 1 <0> 0.1271 64 H39 -1.2402 -0.9069 -3.3090 H 1 <0> 0.1201 65 H40 -1.0154 -2.3053 -2.2310 H 1 <0> 0.1197 66 H41 -2.1737 -1.0250 -1.7981 H 1 <0> 0.1191 67 O4 6.0045 -0.4271 -1.2997 O.co2 1 <0> -0.7545 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 8 42 1 25 8 43 1 26 9 10 1 27 9 44 1 28 9 45 1 29 10 11 1 30 10 46 1 31 10 47 1 32 11 12 1 33 11 48 1 34 11 49 1 35 12 13 1 36 12 50 1 37 12 51 1 38 13 14 1 39 13 52 1 40 13 53 1 41 14 15 2 42 14 16 1 43 16 17 1 44 17 18 1 45 17 19 1 46 17 22 1 47 19 20 1 48 19 54 1 49 19 55 1 50 20 21 2 51 20 67 1 52 22 23 1 53 22 56 1 54 22 57 1 55 23 24 1 56 23 25 1 57 23 26 1 58 24 58 1 59 24 59 1 60 24 60 1 61 25 61 1 62 25 62 1 63 25 63 1 64 26 64 1 65 26 65 1 66 26 66 1 @MOLECULE ZINC05353892 38 39 0 0 0 SMALL USER_CHARGES 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol @ATOM 1 C1 1.4819 -1.1036 0.5995 C.3 1 <0> -0.1574 2 C2 1.3301 0.3693 0.9846 C.3 1 <0> -0.0950 3 C3 2.6857 0.9226 1.4288 C.3 1 <0> -0.1445 4 C4 0.3267 0.4955 2.1326 C.3 1 <0> -0.1394 5 C5 0.8263 1.1628 -0.2227 C.3 1 <0> 0.1583 6 H1 0.5930 2.1823 0.0843 H 1 <0> 0.1286 7 C6 1.8932 1.1901 -1.2866 C.2 1 <0> 0.0621 8 C7 2.4458 2.3503 -1.6480 C.2 1 <0> -0.0596 9 C8 3.3633 2.4026 -2.8029 C.ar 1 <0> -0.0612 10 C9 4.3582 3.3806 -2.8641 C.ar 1 <0> -0.0843 11 C10 5.2150 3.4218 -3.9442 C.ar 1 <0> -0.1116 12 C11 5.0843 2.5017 -4.9709 C.ar 1 <0> -0.0239 13 C12 4.0966 1.5325 -4.9183 C.ar 1 <0> -0.1088 14 C13 3.2364 1.4780 -3.8416 C.ar 1 <0> -0.0862 15 Cl1 6.1627 2.5640 -6.3298 Cl 1 <0> -0.0649 16 N1 2.3023 0.0063 -1.8922 N.pl3 1 <0> -0.3273 17 C14 1.5359 -0.8446 -2.6042 C.2 1 <0> 0.2426 18 N2 2.2933 -1.8344 -3.0030 N.2 1 <0> -0.5268 19 C15 3.5403 -1.6532 -2.5691 C.2 1 <0> 0.1990 20 N3 3.5971 -0.5377 -1.8890 N.2 1 <0> -0.2910 21 O1 -0.3502 0.5413 -0.7438 O.3 1 <0> -0.5455 22 H2 2.2845 -1.2075 -0.1307 H 1 <0> 0.0640 23 H3 1.7207 -1.6886 1.4876 H 1 <0> 0.0630 24 H4 0.5485 -1.4642 0.1671 H 1 <0> 0.0529 25 H5 2.5776 1.9719 1.7031 H 1 <0> 0.0577 26 H6 3.0446 0.3573 2.2889 H 1 <0> 0.0597 27 H7 3.4005 0.8326 0.6109 H 1 <0> 0.0641 28 H8 -0.6390 0.1014 1.8162 H 1 <0> 0.0628 29 H9 0.6857 -0.0697 2.9927 H 1 <0> 0.0586 30 H10 0.2186 1.5449 2.4070 H 1 <0> 0.0580 31 H11 2.2215 3.2506 -1.0953 H 1 <0> 0.1521 32 H12 4.4586 4.1012 -2.0660 H 1 <0> 0.1365 33 H13 5.9873 4.1753 -3.9910 H 1 <0> 0.1372 34 H14 3.9995 0.8180 -5.7224 H 1 <0> 0.1333 35 H15 2.4661 0.7220 -3.8021 H 1 <0> 0.1263 36 H16 0.4817 -0.7298 -2.8089 H 1 <0> 0.2202 37 H17 4.3711 -2.3182 -2.7533 H 1 <0> 0.2193 38 H18 -0.2164 -0.3704 -1.0372 H 1 <0> 0.3709 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 21 1 17 7 8 2 18 7 16 1 19 8 9 1 20 8 31 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 32 1 25 11 12 ar 26 11 33 1 27 12 13 ar 28 12 15 1 29 13 14 ar 30 13 34 1 31 14 35 1 32 16 20 1 33 16 17 1 34 17 18 2 35 17 36 1 36 18 19 1 37 19 20 2 38 19 37 1 39 21 38 1 @MOLECULE ZINC08035022 73 72 0 0 0 SMALL USER_CHARGES (3-carboxy-2-hexadecanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 12.3654 17.2905 4.8118 C.3 1 <0> -0.1543 2 C2 12.4075 15.7875 4.5288 C.3 1 <0> -0.1262 3 C3 11.0301 15.3187 4.0558 C.3 1 <0> -0.1213 4 C4 11.0722 13.8157 3.7729 C.3 1 <0> -0.1212 5 C5 9.6948 13.3469 3.2999 C.3 1 <0> -0.1206 6 C6 9.7369 11.8439 3.0169 C.3 1 <0> -0.1207 7 C7 8.3595 11.3751 2.5440 C.3 1 <0> -0.1205 8 C8 8.4017 9.8721 2.2610 C.3 1 <0> -0.1208 9 C9 7.0242 9.4034 1.7880 C.3 1 <0> -0.1204 10 C10 7.0664 7.9003 1.5050 C.3 1 <0> -0.1210 11 C11 5.6889 7.4316 1.0321 C.3 1 <0> -0.1202 12 C12 5.7311 5.9286 0.7491 C.3 1 <0> -0.1204 13 C13 4.3536 5.4598 0.2761 C.3 1 <0> -0.1197 14 C14 4.3958 3.9568 -0.0068 C.3 1 <0> -0.1100 15 C15 3.0183 3.4880 -0.4798 C.3 1 <0> -0.1150 16 C16 3.0598 2.0076 -0.7585 C.2 1 <0> 0.4537 17 O1 4.0859 1.3907 -0.5956 O.2 1 <0> -0.5031 18 O2 1.9569 1.3742 -1.1878 O.3 1 <0> -0.3286 19 C17 2.0378 -0.0687 -1.3277 C.3 1 <0> 0.0948 20 H1 2.6751 -0.4748 -0.5423 H 1 <0> 0.0898 21 C18 2.6294 -0.4162 -2.6953 C.3 1 <0> -0.1864 22 C19 1.7775 0.1908 -3.7801 C.2 1 <0> 0.4593 23 O3 0.8609 0.9227 -3.4900 O.co2 1 <0> -0.6298 24 C20 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0088 25 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2706 26 C21 -0.0057 0.9461 0.4404 C.3 1 <0> -0.0435 27 C22 1.0884 -1.0810 1.1099 C.3 1 <0> -0.0538 28 C23 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0417 29 H2 13.3467 17.6244 5.1487 H 1 <0> 0.0535 30 H3 12.0928 17.8241 3.9012 H 1 <0> 0.0534 31 H4 11.6265 17.4937 5.5869 H 1 <0> 0.0532 32 H5 12.6801 15.2538 5.4393 H 1 <0> 0.0601 33 H6 13.1464 15.5843 3.7536 H 1 <0> 0.0604 34 H7 10.7575 15.8523 3.1453 H 1 <0> 0.0607 35 H8 10.2912 15.5219 4.8310 H 1 <0> 0.0604 36 H9 11.3448 13.2821 4.6834 H 1 <0> 0.0603 37 H10 11.8111 13.6125 2.9977 H 1 <0> 0.0606 38 H11 9.4222 13.8806 2.3894 H 1 <0> 0.0606 39 H12 8.9559 13.5501 4.0751 H 1 <0> 0.0602 40 H13 10.0095 11.3103 3.9275 H 1 <0> 0.0601 41 H14 10.4758 11.6407 2.2418 H 1 <0> 0.0606 42 H15 8.0870 11.9088 1.6334 H 1 <0> 0.0606 43 H16 7.6206 11.5783 3.3191 H 1 <0> 0.0600 44 H17 8.6742 9.3385 3.1715 H 1 <0> 0.0600 45 H18 9.1405 9.6689 1.4858 H 1 <0> 0.0607 46 H19 6.7517 9.9370 0.8775 H 1 <0> 0.0609 47 H20 6.2853 9.6065 2.5632 H 1 <0> 0.0599 48 H21 7.3389 7.3667 2.4156 H 1 <0> 0.0601 49 H22 7.8052 7.6972 0.7299 H 1 <0> 0.0613 50 H23 5.4164 7.9652 0.1215 H 1 <0> 0.0620 51 H24 4.9500 7.6348 1.8072 H 1 <0> 0.0603 52 H25 6.0036 5.3949 1.6596 H 1 <0> 0.0614 53 H26 6.4699 5.7254 -0.0261 H 1 <0> 0.0637 54 H27 4.0811 5.9934 -0.6344 H 1 <0> 0.0667 55 H28 3.6147 5.6630 1.0513 H 1 <0> 0.0632 56 H29 4.6683 3.4231 0.9037 H 1 <0> 0.0700 57 H30 5.1346 3.7536 -0.7820 H 1 <0> 0.0744 58 H31 2.7458 4.0216 -1.3903 H 1 <0> 0.1124 59 H32 2.2794 3.6912 0.2954 H 1 <0> 0.1023 60 H33 3.6424 -0.0196 -2.7642 H 1 <0> 0.0916 61 H34 2.6542 -1.4992 -2.8159 H 1 <0> 0.0896 62 H35 0.6783 -1.7360 -1.4423 H 1 <0> 0.1376 63 H36 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1685 64 H37 0.9815 1.4005 0.5242 H 1 <0> 0.1196 65 H38 -0.5570 1.4218 -0.3708 H 1 <0> 0.1303 66 H39 -0.5483 1.0806 1.3762 H 1 <0> 0.1110 67 H40 0.7184 -0.9450 2.1261 H 1 <0> 0.1201 68 H41 1.1950 -2.1455 0.9014 H 1 <0> 0.1212 69 H42 2.0572 -0.5919 1.0075 H 1 <0> 0.1170 70 H43 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1232 71 H44 -1.0611 -2.2122 0.0889 H 1 <0> 0.1181 72 H45 -1.5377 -1.0117 1.3137 H 1 <0> 0.1178 73 O4 2.0369 -0.0817 -5.0686 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 9 46 1 28 9 47 1 29 10 11 1 30 10 48 1 31 10 49 1 32 11 12 1 33 11 50 1 34 11 51 1 35 12 13 1 36 12 52 1 37 12 53 1 38 13 14 1 39 13 54 1 40 13 55 1 41 14 15 1 42 14 56 1 43 14 57 1 44 15 16 1 45 15 58 1 46 15 59 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 21 1 52 19 24 1 53 21 22 1 54 21 60 1 55 21 61 1 56 22 23 2 57 22 73 1 58 24 25 1 59 24 62 1 60 24 63 1 61 25 26 1 62 25 27 1 63 25 28 1 64 26 64 1 65 26 65 1 66 26 66 1 67 27 67 1 68 27 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 28 72 1 @MOLECULE ZINC08195650 59 58 0 0 0 SMALL USER_CHARGES 2-aminooctadec-4-ene-1,3-diol @ATOM 1 C1 -14.6046 0.2647 13.8444 C.3 1 <0> -0.1548 2 C2 -13.8885 -0.2287 12.5856 C.3 1 <0> -0.1261 3 C3 -12.4960 0.4007 12.5112 C.3 1 <0> -0.1215 4 C4 -11.7798 -0.0927 11.2524 C.3 1 <0> -0.1212 5 C5 -10.3873 0.5367 11.1781 C.3 1 <0> -0.1209 6 C6 -9.6711 0.0433 9.9193 C.3 1 <0> -0.1206 7 C7 -8.2786 0.6727 9.8449 C.3 1 <0> -0.1210 8 C8 -7.5624 0.1793 8.5861 C.3 1 <0> -0.1206 9 C9 -6.1699 0.8087 8.5117 C.3 1 <0> -0.1214 10 C10 -5.4537 0.3153 7.2529 C.3 1 <0> -0.1205 11 C11 -4.0612 0.9447 7.1786 C.3 1 <0> -0.1222 12 C12 -3.3451 0.4513 5.9198 C.3 1 <0> -0.1156 13 C13 -1.9525 1.0807 5.8454 C.3 1 <0> -0.1069 14 C14 -1.2471 0.5947 4.6055 C.2 1 <0> -0.0724 15 C15 -0.7691 1.4573 3.7432 C.2 1 <0> -0.2755 16 C16 -0.0638 0.9713 2.5033 C.3 1 <0> 0.1385 17 H1 0.9829 1.2737 2.5386 H 1 <0> 0.1274 18 C17 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0066 19 H2 -1.7755 1.2768 1.2315 H 1 <0> 0.1475 20 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0501 21 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5828 22 O2 -0.1458 -0.4537 2.4363 O.3 1 <0> -0.5290 23 H3 -14.0294 -0.0207 14.7252 H 1 <0> 0.0537 24 H4 -14.6980 1.3501 13.8075 H 1 <0> 0.0534 25 H5 -15.5967 -0.1837 13.8974 H 1 <0> 0.0544 26 H6 -14.4637 0.0567 11.7048 H 1 <0> 0.0602 27 H7 -13.7951 -1.3141 12.6225 H 1 <0> 0.0605 28 H8 -11.9207 0.1153 13.3920 H 1 <0> 0.0609 29 H9 -12.5893 1.4861 12.4743 H 1 <0> 0.0605 30 H10 -12.3551 0.1927 10.3717 H 1 <0> 0.0604 31 H11 -11.6865 -1.1781 11.2894 H 1 <0> 0.0608 32 H12 -9.8120 0.2513 12.0588 H 1 <0> 0.0609 33 H13 -10.4806 1.6221 11.1411 H 1 <0> 0.0604 34 H14 -10.2464 0.3287 9.0385 H 1 <0> 0.0602 35 H15 -9.5778 -1.0421 9.9562 H 1 <0> 0.0608 36 H16 -7.7033 0.3873 10.7256 H 1 <0> 0.0612 37 H17 -8.3719 1.7581 9.8080 H 1 <0> 0.0604 38 H18 -8.1377 0.4647 7.7053 H 1 <0> 0.0600 39 H19 -7.4691 -0.9061 8.6230 H 1 <0> 0.0612 40 H20 -5.5946 0.5233 9.3925 H 1 <0> 0.0621 41 H21 -6.2632 1.8941 8.4748 H 1 <0> 0.0606 42 H22 -6.0290 0.6007 6.3722 H 1 <0> 0.0601 43 H23 -5.3604 -0.7701 7.2899 H 1 <0> 0.0626 44 H24 -3.4860 0.6593 8.0593 H 1 <0> 0.0652 45 H25 -4.1546 2.0301 7.1416 H 1 <0> 0.0618 46 H26 -3.9203 0.7367 5.0390 H 1 <0> 0.0616 47 H27 -3.2517 -0.6341 5.9567 H 1 <0> 0.0679 48 H28 -1.3773 0.7953 6.7261 H 1 <0> 0.0872 49 H29 -2.0459 2.1661 5.8085 H 1 <0> 0.0708 50 H30 -1.1357 -0.4647 4.4278 H 1 <0> 0.1271 51 H31 -0.8806 2.5168 3.9209 H 1 <0> 0.1203 52 H32 0.0021 -0.0041 0.0020 H 1 <0> 0.1022 53 H33 1.0099 1.4631 0.0003 H 1 <0> 0.0749 54 H34 -0.3044 1.2838 -1.9862 H 1 <0> 0.4126 55 H35 -1.1648 3.3997 2.1238 H 1 <0> 0.4373 56 H36 0.3165 3.3498 1.3694 H 1 <0> 0.4353 57 H37 -1.0502 -0.7944 2.4021 H 1 <0> 0.3905 58 N1 -0.6555 3.0502 1.3138 N.4 1 <0> -0.6366 59 H38 -1.0768 3.4365 0.4609 H 1 <0> 0.4493 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 14 1 39 13 48 1 40 13 49 1 41 14 15 2 42 14 50 1 43 15 16 1 44 15 51 1 45 16 17 1 46 16 18 1 47 16 22 1 48 18 19 1 49 18 20 1 50 18 58 1 51 20 21 1 52 20 52 1 53 20 53 1 54 21 54 1 55 22 57 1 56 55 58 1 57 56 58 1 58 58 59 1 @MOLECULE ZINC64622608 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0196 1.5948 0.0108 C.2 1 <0> 0.0419 2 S1 0.0021 -0.0041 0.0020 S.2 1 <0> -0.0411 3 Cl1 1.4718 2.4831 0.0013 Cl 1 <0> -0.0004 4 Cl2 -1.5346 2.4422 0.0226 Cl 1 <0> -0.0004 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 @MOLECULE ZINC32785909 80 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.8292 2.7032 1.8294 C.3 1 <0> -0.1188 2 C2 8.1364 1.2434 1.6154 C.2 1 <0> -0.1319 3 C3 8.0701 0.4059 2.6205 C.2 1 <0> -0.1697 4 C4 7.5668 0.8760 3.9610 C.3 1 <0> -0.0859 5 C5 6.3481 0.0453 4.3680 C.3 1 <0> -0.0761 6 C6 5.8448 0.5153 5.7085 C.2 1 <0> -0.1267 7 C7 4.8758 1.3945 5.7727 C.2 1 <0> -0.1624 8 C8 4.4537 1.9545 7.1066 C.3 1 <0> -0.0875 9 C9 4.4956 3.4830 7.0544 C.3 1 <0> -0.0757 10 C10 4.0734 4.0430 8.3883 C.2 1 <0> -0.1279 11 C11 4.9779 4.3605 9.2812 C.2 1 <0> -0.1614 12 C12 4.5544 4.8046 10.6576 C.3 1 <0> -0.0909 13 C13 5.1980 3.8960 11.7071 C.3 1 <0> -0.0898 14 C14 4.7745 4.3400 13.0835 C.2 1 <0> -0.1628 15 C15 4.0909 3.5288 13.8520 C.2 1 <0> -0.1270 16 C16 3.7898 3.9157 15.2770 C.3 1 <0> -0.1180 17 C17 3.6056 2.2086 13.3111 C.3 1 <0> -0.0811 18 C18 4.6383 1.1217 13.6162 C.3 1 <0> -0.0884 19 C19 4.1530 -0.1985 13.0753 C.2 1 <0> -0.1626 20 C20 4.1046 -1.2486 13.8569 C.2 1 <0> -0.1268 21 C21 4.6603 -1.1731 15.2557 C.3 1 <0> -0.1221 22 C22 3.4933 -2.5323 13.3573 C.3 1 <0> -0.0781 23 C23 4.5949 -3.4431 12.8115 C.3 1 <0> -0.0885 24 C24 3.9836 -4.7268 12.3119 C.2 1 <0> -0.1691 25 C25 4.1190 -5.0711 11.0552 C.2 1 <0> -0.1320 26 C26 4.7485 -4.1146 10.0755 C.3 1 <0> -0.1206 27 C27 3.6454 -6.4238 10.5894 C.3 1 <0> -0.1189 28 C28 2.6109 4.2376 8.6950 C.3 1 <0> -0.1198 29 C29 6.4562 -0.0261 6.9750 C.3 1 <0> -0.1209 30 C30 8.5198 0.7471 0.2451 C.3 1 <0> -0.1190 31 H1 8.4619 3.0946 2.6261 H 1 <0> 0.0653 32 H2 8.0221 3.2538 0.9086 H 1 <0> 0.0598 33 H3 6.7817 2.8170 2.1082 H 1 <0> 0.0657 34 H4 8.3762 -0.6213 2.4886 H 1 <0> 0.1074 35 H5 8.3531 0.7569 4.7064 H 1 <0> 0.0682 36 H6 7.2847 1.9267 3.8951 H 1 <0> 0.0712 37 H7 5.5618 0.1643 3.6226 H 1 <0> 0.0664 38 H8 6.6303 -1.0055 4.4340 H 1 <0> 0.0672 39 H9 4.3794 1.7180 4.8698 H 1 <0> 0.1068 40 H10 3.4394 1.6263 7.3339 H 1 <0> 0.0678 41 H11 5.1328 1.5986 7.8814 H 1 <0> 0.0735 42 H12 5.5099 3.8111 6.8272 H 1 <0> 0.0663 43 H13 3.8164 3.8388 6.2796 H 1 <0> 0.0665 44 H14 6.0269 4.3042 9.0309 H 1 <0> 0.1065 45 H15 4.8749 5.8333 10.8221 H 1 <0> 0.0670 46 H16 3.4693 4.7442 10.7411 H 1 <0> 0.0719 47 H17 4.8775 2.8672 11.5426 H 1 <0> 0.0753 48 H18 6.2831 3.9563 11.6236 H 1 <0> 0.0689 49 H19 5.0347 5.3270 13.4364 H 1 <0> 0.1070 50 H20 2.8436 4.4555 15.3148 H 1 <0> 0.0646 51 H21 3.7204 3.0174 15.8905 H 1 <0> 0.0625 52 H22 4.5876 4.5541 15.6565 H 1 <0> 0.0613 53 H23 2.6566 1.9502 13.7809 H 1 <0> 0.0672 54 H24 3.4678 2.2863 12.2326 H 1 <0> 0.0736 55 H25 5.5873 1.3801 13.1464 H 1 <0> 0.0685 56 H26 4.7761 1.0439 14.6947 H 1 <0> 0.0728 57 H27 3.8450 -0.2788 12.0433 H 1 <0> 0.1063 58 H28 3.8681 -0.8836 15.9462 H 1 <0> 0.0649 59 H29 5.0546 -2.1477 15.5432 H 1 <0> 0.0620 60 H30 5.4600 -0.4332 15.2895 H 1 <0> 0.0663 61 H31 2.9804 -3.0340 14.1779 H 1 <0> 0.0690 62 H32 2.7794 -2.3102 12.5642 H 1 <0> 0.0666 63 H33 5.1078 -2.9415 11.9910 H 1 <0> 0.0722 64 H34 5.3088 -3.6653 13.6047 H 1 <0> 0.0706 65 H35 3.4339 -5.3629 12.9899 H 1 <0> 0.1073 66 H36 5.8333 -4.2107 10.1197 H 1 <0> 0.0652 67 H37 4.4038 -4.3474 9.0680 H 1 <0> 0.0610 68 H38 4.4635 -3.0938 10.3302 H 1 <0> 0.0662 69 H39 2.6059 -6.3542 10.2689 H 1 <0> 0.0652 70 H40 4.2615 -6.7566 9.7541 H 1 <0> 0.0631 71 H41 3.7261 -7.1388 11.4081 H 1 <0> 0.0617 72 H42 2.2351 3.3706 9.2383 H 1 <0> 0.0646 73 H43 2.4835 5.1319 9.3050 H 1 <0> 0.0658 74 H44 2.0563 4.3511 7.7636 H 1 <0> 0.0603 75 H45 7.3077 0.5916 7.2604 H 1 <0> 0.0646 76 H46 5.7131 -0.0114 7.7724 H 1 <0> 0.0667 77 H47 6.7900 -1.0503 6.8084 H 1 <0> 0.0613 78 H48 8.5213 1.5814 -0.4563 H 1 <0> 0.0612 79 H49 9.5147 0.3037 0.2845 H 1 <0> 0.0643 80 H50 7.8005 -0.0029 -0.0840 H 1 <0> 0.0650 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 30 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 35 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 39 1 19 8 9 1 20 8 40 1 21 8 41 1 22 9 10 1 23 9 42 1 24 9 43 1 25 10 11 2 26 10 28 1 27 11 12 1 28 11 44 1 29 12 13 1 30 12 45 1 31 12 46 1 32 13 14 1 33 13 47 1 34 13 48 1 35 14 15 2 36 14 49 1 37 15 16 1 38 15 17 1 39 16 50 1 40 16 51 1 41 16 52 1 42 17 18 1 43 17 53 1 44 17 54 1 45 18 19 1 46 18 55 1 47 18 56 1 48 19 20 2 49 19 57 1 50 20 21 1 51 20 22 1 52 21 58 1 53 21 59 1 54 21 60 1 55 22 23 1 56 22 61 1 57 22 62 1 58 23 24 1 59 23 63 1 60 23 64 1 61 24 25 2 62 24 65 1 63 25 26 1 64 25 27 1 65 26 66 1 66 26 67 1 67 26 68 1 68 27 69 1 69 27 70 1 70 27 71 1 71 28 72 1 72 28 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 30 80 1 @MOLECULE ZINC08034993 62 61 0 0 0 SMALL USER_CHARGES N-(2-hydroxyethyl)octadec-9-enamide @ATOM 1 C1 0.0625 2.5023 -8.6169 C.3 1 <0> -0.1543 2 C2 0.6195 1.7877 -7.3840 C.3 1 <0> -0.1260 3 C3 -0.1205 2.2727 -6.1358 C.3 1 <0> -0.1214 4 C4 0.4365 1.5582 -4.9028 C.3 1 <0> -0.1210 5 C5 -0.3035 2.0432 -3.6546 C.3 1 <0> -0.1206 6 C6 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1205 7 C7 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.1139 8 C8 0.0704 1.0991 0.0595 C.3 1 <0> -0.1017 9 C9 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1601 10 C10 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1598 11 C11 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1018 12 C12 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.1142 13 C13 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1199 14 C14 0.3771 -3.4558 4.3373 C.3 1 <0> -0.1205 15 C15 0.6338 -4.9518 4.1453 C.3 1 <0> -0.1200 16 C16 1.1656 -5.5496 5.4494 C.3 1 <0> -0.1051 17 C17 1.4223 -7.0456 5.2574 C.3 1 <0> -0.1404 18 C18 1.9461 -7.6343 6.5420 C.2 1 <0> 0.5101 19 O1 2.0990 -6.9270 7.5152 O.2 1 <0> -0.5410 20 N1 2.2446 -8.9469 6.6092 N.am 1 <0> -0.7288 21 C19 2.7538 -9.5192 7.8580 C.3 1 <0> 0.1176 22 C20 3.0105 -11.0153 7.6660 C.3 1 <0> 0.0628 23 O2 4.0573 -11.2002 6.7109 O.3 1 <0> -0.5723 24 H1 0.5897 2.1567 -9.5062 H 1 <0> 0.0534 25 H2 -1.0002 2.2813 -8.7158 H 1 <0> 0.0533 26 H3 0.2014 3.5778 -8.5072 H 1 <0> 0.0533 27 H4 1.6823 2.0087 -7.2852 H 1 <0> 0.0603 28 H5 0.4807 0.7122 -7.4938 H 1 <0> 0.0602 29 H6 -1.1833 2.0518 -6.2346 H 1 <0> 0.0605 30 H7 0.0183 3.3483 -6.0260 H 1 <0> 0.0606 31 H8 1.4993 1.7791 -4.8040 H 1 <0> 0.0606 32 H9 0.2977 0.4826 -5.0126 H 1 <0> 0.0605 33 H10 -1.3663 1.8222 -3.7534 H 1 <0> 0.0606 34 H11 -0.1647 3.1187 -3.5449 H 1 <0> 0.0607 35 H12 1.3162 1.5496 -2.3228 H 1 <0> 0.0611 36 H13 0.1146 0.2531 -2.5314 H 1 <0> 0.0608 37 H14 -1.5493 1.5927 -1.2723 H 1 <0> 0.0615 38 H15 -0.3477 2.8892 -1.0637 H 1 <0> 0.0611 39 H16 -0.0684 0.0235 -0.0502 H 1 <0> 0.0758 40 H17 1.1332 1.3200 0.1583 H 1 <0> 0.0678 41 H18 -0.7375 2.6344 1.4931 H 1 <0> 0.1071 42 H19 -1.8206 1.0500 2.9228 H 1 <0> 0.1072 43 H20 -1.8742 -1.2605 1.6470 H 1 <0> 0.0676 44 H21 -0.2081 -0.9081 1.1292 H 1 <0> 0.0757 45 H22 0.5196 -0.8659 3.4992 H 1 <0> 0.0619 46 H23 -1.1465 -1.2183 4.0171 H 1 <0> 0.0615 47 H24 -1.0857 -3.3543 2.7591 H 1 <0> 0.0611 48 H25 0.5804 -3.0019 2.2413 H 1 <0> 0.0609 49 H26 1.3081 -2.9596 4.6114 H 1 <0> 0.0624 50 H27 -0.3580 -3.3120 5.1292 H 1 <0> 0.0623 51 H28 -0.2972 -5.4480 3.8712 H 1 <0> 0.0619 52 H29 1.3689 -5.0956 3.3534 H 1 <0> 0.0621 53 H30 2.0966 -5.0534 5.7235 H 1 <0> 0.0695 54 H31 0.4305 -5.4058 6.2413 H 1 <0> 0.0693 55 H32 0.4913 -7.5418 4.9834 H 1 <0> 0.0929 56 H33 2.1574 -7.1894 4.4655 H 1 <0> 0.0936 57 H34 2.1224 -9.5126 5.8308 H 1 <0> 0.4035 58 H35 3.6848 -9.0231 8.1320 H 1 <0> 0.0751 59 H36 2.0187 -9.3755 8.6499 H 1 <0> 0.0823 60 H37 3.3043 -11.4586 8.6174 H 1 <0> 0.0647 61 H38 2.1012 -11.4967 7.3062 H 1 <0> 0.0540 62 H39 4.2739 -12.1268 6.5392 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 2 27 9 41 1 28 10 11 1 29 10 42 1 30 11 12 1 31 11 43 1 32 11 44 1 33 12 13 1 34 12 45 1 35 12 46 1 36 13 14 1 37 13 47 1 38 13 48 1 39 14 15 1 40 14 49 1 41 14 50 1 42 15 16 1 43 15 51 1 44 15 52 1 45 16 17 1 46 16 53 1 47 16 54 1 48 17 18 1 49 17 55 1 50 17 56 1 51 18 19 2 52 18 20 am 53 20 21 1 54 20 57 1 55 21 22 1 56 21 58 1 57 21 59 1 58 22 23 1 59 22 60 1 60 22 61 1 61 23 62 1 @MOLECULE ZINC00112611 19 19 0 0 0 SMALL USER_CHARGES 3-(2,5-dioxoimidazolidin-4-yl)propanoic acid @ATOM 1 C1 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0985 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1559 3 C3 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4591 4 O1 -1.0728 2.0926 0.0185 O.co2 1 <0> -0.6383 5 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> 0.0889 6 H1 -0.8197 -2.4332 -0.8321 H 1 <0> 0.1292 7 C5 -2.8229 -2.6156 -0.0561 C.2 1 <0> 0.5303 8 O2 -3.6377 -2.4480 -0.9381 O.2 1 <0> -0.4674 9 N1 -2.9825 -3.3323 1.0740 N.am 1 <0> -0.6815 10 C6 -1.8804 -3.3099 1.8323 C.2 1 <0> 0.7040 11 O3 -1.7828 -3.8834 2.8994 O.2 1 <0> -0.5544 12 N2 -0.8887 -2.5817 1.2800 N.am 1 <0> -0.7164 13 H2 -1.9435 -0.1821 0.9097 H 1 <0> 0.0750 14 H3 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0908 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0705 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0653 17 H6 -3.7960 -3.8055 1.3089 H 1 <0> 0.4293 18 H7 -0.0045 -2.4285 1.6485 H 1 <0> 0.4426 19 O4 1.1348 2.1897 0.0030 O.co2 1 <0> -0.7724 @BOND 1 1 2 1 2 1 5 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 19 1 10 5 6 1 11 5 12 1 12 5 7 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 17 1 17 10 11 2 18 10 12 am 19 12 18 1 @MOLECULE ZINC00112609 19 19 0 0 0 SMALL USER_CHARGES 3-(2,5-dioxoimidazolidin-4-yl)propanoic acid @ATOM 1 C1 2.4566 0.9969 -0.0160 C.3 1 <0> -0.0985 2 C2 1.2804 1.9752 0.0004 C.3 1 <0> -0.1559 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4591 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6384 5 C4 3.7711 1.7799 -0.0244 C.3 1 <0> 0.0889 6 H1 3.8027 2.4828 0.8081 H 1 <0> 0.1291 7 C5 4.9551 0.8349 0.0303 C.2 1 <0> 0.5302 8 O2 5.2250 0.0496 0.9136 O.2 1 <0> -0.4674 9 N1 5.6448 1.0488 -1.1076 N.am 1 <0> -0.6815 10 C6 5.0672 1.9878 -1.8657 C.2 1 <0> 0.7041 11 O3 5.5049 2.3531 -2.9390 O.2 1 <0> -0.5544 12 N2 3.9459 2.4856 -1.3056 N.am 1 <0> -0.7164 13 H2 2.4159 0.3648 0.8710 H 1 <0> 0.0908 14 H3 2.3989 0.3743 -0.9089 H 1 <0> 0.0750 15 H4 1.3211 2.6074 -0.8866 H 1 <0> 0.0654 16 H5 1.3381 2.5978 0.8933 H 1 <0> 0.0703 17 H6 6.4591 0.5795 -1.3476 H 1 <0> 0.4293 18 H7 3.3670 3.1718 -1.6730 H 1 <0> 0.4426 19 O4 -1.1857 1.8593 0.0178 O.co2 1 <0> -0.7723 @BOND 1 1 2 1 2 1 5 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 19 1 10 5 6 1 11 5 12 1 12 5 7 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 17 1 17 10 11 2 18 10 12 am 19 12 18 1 @MOLECULE ZINC04533532 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0188 1.5368 0.0105 C.3 1 <0> -0.1933 2 C2 1.4767 1.9366 -0.0016 C.3 1 <0> 0.0773 3 H1 1.6602 2.7768 0.6681 H 1 <0> 0.0869 4 C3 2.1612 0.6496 0.5251 C.3 1 <0> 0.0891 5 H2 2.1118 0.6064 1.6131 H 1 <0> 0.0977 6 O1 1.3788 -0.4124 -0.0619 O.3 1 <0> -0.3253 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3187 8 H3 -0.4558 -0.3860 0.9145 H 1 <0> 0.1057 9 N1 -0.7212 -0.5056 -1.1691 N.am 1 <0> -0.5091 10 C5 -0.1874 -1.2981 -2.1645 C.2 1 <0> 0.4047 11 C6 -1.2060 -1.5438 -3.0770 C.2 1 <0> -0.1616 12 C7 -0.9351 -2.3339 -4.2034 C.2 1 <0> 0.5812 13 O2 -1.8065 -2.5693 -5.0252 O.2 1 <0> -0.5327 14 N2 0.3130 -2.8285 -4.3587 N.am 1 <0> -0.6475 15 H4 0.5237 -3.3773 -5.1302 H 1 <0> 0.4215 16 C8 1.2753 -2.5574 -3.4343 C.2 1 <0> 0.6505 17 N3 1.0278 -1.8171 -2.3757 N.2 1 <0> -0.5442 18 N4 2.5355 -3.0697 -3.6117 N.pl3 1 <0> -0.8137 19 N5 -2.3440 -0.8854 -2.6042 N.am 1 <0> -0.5988 20 H5 -3.2154 -0.8739 -3.0302 H 1 <0> 0.4400 21 C9 -2.0176 -0.2740 -1.4484 C.2 1 <0> 0.6845 22 O3 -2.7766 0.3875 -0.7646 O.2 1 <0> -0.5492 23 C10 3.6139 0.5790 0.0502 C.3 1 <0> 0.0936 24 O4 4.2543 -0.5528 0.6428 O.3 1 <0> -0.5690 25 O5 1.9126 2.2405 -1.3282 O.3 1 <0> -0.5499 26 H6 -0.5053 1.9068 0.9130 H 1 <0> 0.1053 27 H7 -0.5224 1.9164 -0.8785 H 1 <0> 0.0951 28 H8 2.7317 -3.6172 -4.3880 H 1 <0> 0.4176 29 H9 3.2305 -2.8843 -2.9608 H 1 <0> 0.4322 30 H10 3.6370 0.4824 -1.0353 H 1 <0> 0.0671 31 H11 4.1373 1.4884 0.3453 H 1 <0> 0.0608 32 H12 5.1802 -0.6602 0.3856 H 1 <0> 0.3815 33 H13 1.4474 2.9846 -1.7343 H 1 <0> 0.3834 @BOND 1 1 7 1 2 1 2 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 5 1 9 4 6 1 10 4 23 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 21 am 15 9 10 1 16 10 17 1 17 10 11 2 18 11 12 1 19 11 19 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 28 1 27 18 29 1 28 19 20 1 29 19 21 am 30 21 22 2 31 23 24 1 32 23 30 1 33 23 31 1 34 24 32 1 35 25 33 1 @MOLECULE ZINC04175599 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3753 0.8434 1.0830 C.3 1 <0> -0.2039 2 C2 -0.0297 -0.0157 -0.0870 C.2 1 <0> 0.3389 3 O1 0.6759 -0.0754 -1.0652 O.2 1 <0> -0.4445 4 C3 -1.3133 -0.7990 -0.0364 C.3 1 <0> 0.0875 5 C4 -1.8025 -1.1286 -1.4692 C.3 1 <0> -0.1509 6 C5 -2.0096 -2.6696 -1.5160 C.3 1 <0> -0.1163 7 C6 -2.1907 -3.0106 -0.0269 C.3 1 <0> -0.0692 8 H1 -3.1669 -2.6080 0.3004 H 1 <0> 0.0816 9 C7 -1.0611 -2.1752 0.6140 C.3 1 <0> -0.0259 10 C8 -1.1895 -2.1943 2.1169 C.3 1 <0> -0.1045 11 C9 -1.5356 -3.5972 2.6284 C.3 1 <0> -0.1112 12 C10 -1.2812 -4.6875 1.5988 C.3 1 <0> -0.0683 13 H2 -0.2203 -4.7319 1.3488 H 1 <0> 0.0835 14 C11 -2.1117 -4.4640 0.3384 C.3 1 <0> -0.0705 15 H3 -3.1418 -4.8011 0.5750 H 1 <0> 0.0653 16 C12 -1.6286 -5.3418 -0.8086 C.3 1 <0> -0.1091 17 C13 -1.2124 -6.7186 -0.2850 C.3 1 <0> -0.0971 18 C14 -1.9282 -6.9835 1.0191 C.2 1 <0> -0.0138 19 C15 -2.7762 -7.9975 1.1326 C.2 1 <0> -0.2419 20 C16 -3.4812 -8.2591 2.3849 C.2 1 <0> 0.3881 21 O2 -4.2061 -9.2294 2.4770 O.2 1 <0> -0.4661 22 C17 -3.3162 -7.3307 3.5596 C.3 1 <0> -0.1691 23 C18 -2.8791 -5.9479 3.0717 C.3 1 <0> -0.1053 24 C19 -1.6467 -6.0635 2.1835 C.3 1 <0> -0.0361 25 C20 -0.4582 -6.5983 2.9843 C.3 1 <0> -0.1402 26 C21 0.3325 -2.6252 0.1746 C.3 1 <0> -0.1605 27 O3 -2.3170 -0.0873 0.6824 O.3 1 <0> -0.5351 28 H4 1.3259 1.3301 0.8645 H 1 <0> 0.0810 29 H5 -0.3885 1.6007 1.2594 H 1 <0> 0.0945 30 H6 0.4817 0.2208 1.9713 H 1 <0> 0.0946 31 H7 -2.7448 -0.6225 -1.6689 H 1 <0> 0.0766 32 H8 -1.0503 -0.8331 -2.1985 H 1 <0> 0.0843 33 H9 -2.9196 -2.9110 -2.0700 H 1 <0> 0.0683 34 H10 -1.1537 -3.1688 -1.9508 H 1 <0> 0.0775 35 H11 -0.2451 -1.8659 2.5719 H 1 <0> 0.0577 36 H12 -1.9726 -1.4957 2.4363 H 1 <0> 0.0817 37 H13 -0.9462 -3.7994 3.5298 H 1 <0> 0.0649 38 H14 -2.5945 -3.6107 2.9160 H 1 <0> 0.0664 39 H15 -2.4357 -5.4669 -1.5280 H 1 <0> 0.0683 40 H16 -0.7751 -4.8786 -1.2954 H 1 <0> 0.0727 41 H17 -1.4905 -7.4794 -1.0140 H 1 <0> 0.0771 42 H18 -0.1363 -6.7339 -0.1247 H 1 <0> 0.0832 43 H19 -2.9479 -8.6426 0.2828 H 1 <0> 0.1296 44 H20 -4.2768 -7.2391 4.0777 H 1 <0> 0.0945 45 H21 -2.5858 -7.7376 4.2557 H 1 <0> 0.1025 46 H22 -3.6957 -5.4891 2.5089 H 1 <0> 0.0723 47 H23 -2.6522 -5.3199 3.9375 H 1 <0> 0.0833 48 H24 -0.2243 -5.9064 3.7933 H 1 <0> 0.0672 49 H25 -0.7104 -7.5733 3.4014 H 1 <0> 0.0591 50 H26 0.4070 -6.6965 2.3286 H 1 <0> 0.0610 51 H27 1.0824 -1.9700 0.6179 H 1 <0> 0.0540 52 H28 0.5043 -3.6497 0.5048 H 1 <0> 0.0759 53 H29 0.4042 -2.5767 -0.9119 H 1 <0> 0.0679 54 H30 -2.5310 0.7777 0.3068 H 1 <0> 0.3785 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC01532584 24 24 0 0 0 SMALL USER_CHARGES 4-hydroxy-1-(3-hydroxy-2,3-dioxo-propyl)cyclohexa-2,5-diene-1-carboxylic acid @ATOM 1 C1 2.8978 -3.4977 1.0269 C.2 1 <0> -0.1937 2 C2 2.3706 -2.9717 -0.0365 C.2 1 <0> -0.0543 3 C3 1.0581 -2.2476 -0.0201 C.3 1 <0> -0.0632 4 C4 0.2531 -2.6124 1.1908 C.2 1 <0> -0.0342 5 C5 0.7804 -3.1385 2.2544 C.2 1 <0> -0.2604 6 C6 2.2455 -3.4323 2.3751 C.3 1 <0> 0.1878 7 O1 2.8667 -2.4024 3.1466 O.3 1 <0> -0.5614 8 C7 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.1105 9 C8 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3334 10 O2 -1.0356 -0.6221 0.0086 O.2 1 <0> -0.4285 11 C9 -0.0181 1.4864 0.0102 C.2 1 <0> 0.4375 12 O3 1.0237 2.1070 0.0036 O.co2 1 <0> -0.6231 13 C10 0.2784 -2.6100 -1.2578 C.2 1 <0> 0.4899 14 O4 -0.0343 -1.7511 -2.0479 O.co2 1 <0> -0.6167 15 H1 3.8475 -4.0040 0.9364 H 1 <0> 0.1041 16 H2 2.9007 -3.0593 -0.9734 H 1 <0> 0.1053 17 H3 -0.8112 -2.4294 1.1780 H 1 <0> 0.1161 18 H4 0.1358 -3.3743 3.0883 H 1 <0> 0.1008 19 H5 2.3777 -4.3878 2.8827 H 1 <0> 0.0500 20 H6 2.4976 -2.2990 4.0343 H 1 <0> 0.3663 21 H7 1.8304 -0.4866 -0.8346 H 1 <0> 0.0848 22 H8 1.8936 -0.4734 0.8715 H 1 <0> 0.0830 23 O5 -1.1927 2.1434 0.0194 O.co2 1 <0> -0.7383 24 O6 -0.0686 -3.8871 -1.4824 O.co2 1 <0> -0.7747 @BOND 1 1 6 1 2 1 2 2 3 1 15 1 4 2 3 1 5 2 16 1 6 3 4 1 7 3 8 1 8 3 13 1 9 4 5 2 10 4 17 1 11 5 6 1 12 5 18 1 13 6 7 1 14 6 19 1 15 7 20 1 16 8 9 1 17 8 21 1 18 8 22 1 19 9 10 2 20 9 11 1 21 11 12 2 22 11 23 1 23 13 14 2 24 13 24 1 @MOLECULE ZINC04023792 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 0.0330 -0.0196 2.5002 C.3 1 <0> -0.1522 2 C2 0.7451 -0.5129 1.2391 C.3 1 <0> -0.0445 3 C3 0.7644 -2.0425 1.2299 C.3 1 <0> -0.1048 4 C4 1.5065 -2.5502 2.4680 C.3 1 <0> -0.1545 5 C5 2.9423 -2.0218 2.4540 C.3 1 <0> 0.1053 6 H1 3.4711 -2.3836 3.3358 H 1 <0> 0.0503 7 C6 2.9234 -0.4920 2.4627 C.3 1 <0> -0.1098 8 C7 2.1806 0.0161 1.2254 C.3 1 <0> -0.0686 9 H2 2.6886 -0.3344 0.3270 H 1 <0> 0.0770 10 C8 2.1593 1.5461 1.2365 C.3 1 <0> -0.1175 11 C9 1.4167 2.0548 -0.0004 C.3 1 <0> -0.1125 12 C10 -0.0186 1.5237 0.0104 C.3 1 <0> -0.0694 13 H3 -0.5074 1.8603 0.9247 H 1 <0> 0.0696 14 C11 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0647 15 H4 0.5032 -0.3591 -0.8985 H 1 <0> 0.0702 16 C12 -1.4443 -0.5090 0.0374 C.3 1 <0> -0.1204 17 C13 -2.1506 -0.0510 -1.2357 C.3 1 <0> -0.0916 18 C14 -2.2032 1.4769 -1.3072 C.3 1 <0> -0.0457 19 C15 -0.7947 2.0779 -1.1594 C.3 1 <0> -0.0739 20 H5 -0.8773 3.1597 -1.0540 H 1 <0> 0.0675 21 C16 -0.1272 1.7692 -2.5123 C.3 1 <0> -0.1153 22 C17 -1.2629 2.0013 -3.5354 C.3 1 <0> -0.1589 23 C18 -2.5874 1.8418 -2.7659 C.3 1 <0> 0.1022 24 H6 -3.1454 2.7780 -2.7831 H 1 <0> 0.0542 25 O1 -3.3691 0.7945 -3.3440 O.3 1 <0> -0.5605 26 C19 -3.1963 2.0544 -0.2966 C.3 1 <0> -0.1359 27 O2 3.6081 -2.4831 1.2767 O.3 1 <0> -0.5630 28 H7 -0.9900 -0.3958 2.5105 H 1 <0> 0.0555 29 H8 0.5622 -0.3819 3.3816 H 1 <0> 0.0557 30 H9 0.0194 1.0703 2.5071 H 1 <0> 0.0597 31 H10 -0.2585 -2.4189 1.2396 H 1 <0> 0.0631 32 H11 1.2725 -2.3942 0.3320 H 1 <0> 0.0664 33 H12 0.9985 -2.1982 3.3658 H 1 <0> 0.0732 34 H13 1.5203 -3.6401 2.4619 H 1 <0> 0.0612 35 H14 2.4162 -0.1401 3.3610 H 1 <0> 0.0761 36 H15 3.9464 -0.1160 2.4522 H 1 <0> 0.0660 37 H16 1.6509 1.8958 2.1350 H 1 <0> 0.0632 38 H17 3.1818 1.9237 1.2273 H 1 <0> 0.0595 39 H18 1.9261 1.7062 -0.8988 H 1 <0> 0.0625 40 H19 1.4007 3.1446 0.0082 H 1 <0> 0.0590 41 H20 -1.4506 -1.5978 0.0880 H 1 <0> 0.0629 42 H21 -1.9547 -0.0966 0.9078 H 1 <0> 0.0643 43 H22 -1.6109 -0.4324 -2.1025 H 1 <0> 0.0631 44 H23 -3.1666 -0.4458 -1.2443 H 1 <0> 0.0629 45 H24 0.2134 0.7342 -2.5450 H 1 <0> 0.0705 46 H25 0.7013 2.4531 -2.6966 H 1 <0> 0.0656 47 H26 -1.2034 1.2614 -4.3336 H 1 <0> 0.0712 48 H27 -1.1917 3.0060 -3.9519 H 1 <0> 0.0654 49 H28 -3.6404 0.9641 -4.2566 H 1 <0> 0.3742 50 H29 -2.8903 1.7778 0.7123 H 1 <0> 0.0602 51 H30 -3.2150 3.1406 -0.3857 H 1 <0> 0.0532 52 H31 -4.1911 1.6563 -0.4966 H 1 <0> 0.0582 53 H32 3.6577 -3.4462 1.2047 H 1 <0> 0.3746 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC08022579 61 60 0 0 0 SMALL USER_CHARGES [2-hydroxy-1-(hydroxymethyl)ethyl] hexadecanoate @ATOM 1 C1 10.6417 -15.6734 -6.2370 C.3 1 <0> -0.1543 2 C2 10.5520 -14.1469 -6.1879 C.3 1 <0> -0.1262 3 C3 9.2827 -13.7343 -5.4399 C.3 1 <0> -0.1213 4 C4 9.1930 -12.2078 -5.3908 C.3 1 <0> -0.1212 5 C5 7.9237 -11.7952 -4.6429 C.3 1 <0> -0.1206 6 C6 7.8340 -10.2687 -4.5938 C.3 1 <0> -0.1207 7 C7 6.5647 -9.8561 -3.8458 C.3 1 <0> -0.1205 8 C8 6.4750 -8.3295 -3.7967 C.3 1 <0> -0.1207 9 C9 5.2056 -7.9170 -3.0487 C.3 1 <0> -0.1205 10 C10 5.1160 -6.3904 -2.9996 C.3 1 <0> -0.1210 11 C11 3.8466 -5.9779 -2.2516 C.3 1 <0> -0.1203 12 C12 3.7569 -4.4513 -2.2025 C.3 1 <0> -0.1203 13 C13 2.4876 -4.0388 -1.4545 C.3 1 <0> -0.1200 14 C14 2.3979 -2.5122 -1.4054 C.3 1 <0> -0.1094 15 C15 1.1286 -2.0997 -0.6575 C.3 1 <0> -0.1141 16 C16 1.0402 -0.5961 -0.6091 C.2 1 <0> 0.4572 17 O1 1.9039 0.0766 -1.1204 O.2 1 <0> -0.5132 18 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3336 19 C17 -0.0176 1.4478 0.0100 C.3 1 <0> 0.0892 20 C18 -0.7576 1.9546 -1.2295 C.3 1 <0> 0.0639 21 O3 -2.1286 1.5576 -1.1613 O.3 1 <0> -0.5356 22 C19 -0.7338 1.9412 1.2688 C.3 1 <0> 0.0832 23 O4 -2.1059 1.5448 1.2225 O.3 1 <0> -0.5357 24 H1 10.6738 -16.0684 -5.2216 H 1 <0> 0.0533 25 H2 9.7692 -16.0722 -6.7546 H 1 <0> 0.0533 26 H3 11.5460 -15.9673 -6.7699 H 1 <0> 0.0534 27 H4 10.5200 -13.7519 -7.2034 H 1 <0> 0.0602 28 H5 11.4245 -13.7481 -5.6704 H 1 <0> 0.0602 29 H6 9.3148 -14.1293 -4.4245 H 1 <0> 0.0605 30 H7 8.4102 -14.1331 -5.9575 H 1 <0> 0.0605 31 H8 9.1609 -11.8128 -6.4063 H 1 <0> 0.0605 32 H9 10.0655 -11.8090 -4.8733 H 1 <0> 0.0605 33 H10 7.9558 -12.1902 -3.6274 H 1 <0> 0.0604 34 H11 7.0512 -12.1940 -5.1604 H 1 <0> 0.0604 35 H12 7.8019 -9.8737 -5.6092 H 1 <0> 0.0604 36 H13 8.7065 -9.8699 -4.0762 H 1 <0> 0.0603 37 H14 6.5967 -10.2510 -2.8303 H 1 <0> 0.0603 38 H15 5.6922 -10.2549 -4.3633 H 1 <0> 0.0603 39 H16 6.4429 -7.9346 -4.8121 H 1 <0> 0.0603 40 H17 7.3475 -7.9308 -3.2792 H 1 <0> 0.0603 41 H18 5.2377 -8.3119 -2.0333 H 1 <0> 0.0604 42 H19 4.3331 -8.3158 -3.5662 H 1 <0> 0.0604 43 H20 5.0839 -5.9955 -4.0150 H 1 <0> 0.0606 44 H21 5.9885 -5.9917 -2.4821 H 1 <0> 0.0606 45 H22 3.8787 -6.3728 -1.2362 H 1 <0> 0.0611 46 H23 2.9741 -6.3767 -2.7692 H 1 <0> 0.0612 47 H24 3.7249 -4.0564 -3.2180 H 1 <0> 0.0624 48 H25 4.6294 -4.0526 -1.6850 H 1 <0> 0.0624 49 H26 2.5197 -4.4337 -0.4391 H 1 <0> 0.0648 50 H27 1.6151 -4.4376 -1.9721 H 1 <0> 0.0649 51 H28 2.3658 -2.1173 -2.4209 H 1 <0> 0.0714 52 H29 3.2704 -2.1135 -0.8879 H 1 <0> 0.0716 53 H30 1.1607 -2.4946 0.3580 H 1 <0> 0.1059 54 H31 0.2561 -2.4985 -1.1750 H 1 <0> 0.1067 55 H32 1.0050 1.8251 0.0023 H 1 <0> 0.1094 56 H33 -0.6959 3.0421 -1.2702 H 1 <0> 0.0597 57 H34 -0.3007 1.5311 -2.1239 H 1 <0> 0.0479 58 H35 -2.6595 1.8454 -1.9166 H 1 <0> 0.3705 59 H36 -0.2599 1.5081 2.1497 H 1 <0> 0.0526 60 H37 -0.6711 3.0282 1.3200 H 1 <0> 0.0642 61 H38 -2.6222 1.8245 1.9908 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 37 1 22 7 38 1 23 8 9 1 24 8 39 1 25 8 40 1 26 9 10 1 27 9 41 1 28 9 42 1 29 10 11 1 30 10 43 1 31 10 44 1 32 11 12 1 33 11 45 1 34 11 46 1 35 12 13 1 36 12 47 1 37 12 48 1 38 13 14 1 39 13 49 1 40 13 50 1 41 14 15 1 42 14 51 1 43 14 52 1 44 15 16 1 45 15 53 1 46 15 54 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 22 1 52 19 55 1 53 20 21 1 54 20 56 1 55 20 57 1 56 21 58 1 57 22 23 1 58 22 59 1 59 22 60 1 60 23 61 1 @MOLECULE ZINC04175601 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3830 0.8440 1.2067 C.3 1 <0> -0.2047 2 C2 0.0088 -0.0031 0.0178 C.2 1 <0> 0.3387 3 O1 0.7479 -0.0663 -0.9351 O.2 1 <0> -0.4439 4 C3 -1.2877 -0.7712 0.0181 C.3 1 <0> 0.0950 5 C4 -1.7532 -1.0554 -1.4290 C.3 1 <0> -0.1462 6 C5 -2.3469 -2.4767 -1.4283 C.3 1 <0> -0.1210 7 C6 -2.2598 -2.9835 0.0372 C.3 1 <0> -0.0692 8 H1 -2.0659 -4.0553 0.0793 H 1 <0> 0.0818 9 C7 -1.0849 -2.1784 0.6098 C.3 1 <0> -0.0298 10 C8 -1.0527 -2.1743 2.1203 C.3 1 <0> -0.1036 11 C9 -2.3853 -1.6869 2.6819 C.3 1 <0> -0.1336 12 C10 -3.5005 -2.6358 2.2165 C.3 1 <0> -0.0574 13 H2 -3.2883 -3.6474 2.5624 H 1 <0> 0.0682 14 C11 -3.6003 -2.6320 0.6956 C.3 1 <0> -0.0695 15 H3 -3.8842 -1.6276 0.3816 H 1 <0> 0.0845 16 C12 -4.6405 -3.6064 0.1486 C.3 1 <0> -0.1121 17 C13 -5.8216 -3.7951 1.0887 C.3 1 <0> -0.0932 18 C14 -5.9787 -2.5656 1.9480 C.2 1 <0> -0.0135 19 C15 -7.1007 -1.8543 1.9151 C.2 1 <0> -0.2483 20 C16 -7.2559 -0.6543 2.7347 C.2 1 <0> 0.3885 21 O2 -8.2972 -0.0322 2.7090 O.2 1 <0> -0.4678 22 C17 -6.1210 -0.1900 3.6130 C.3 1 <0> -0.1720 23 C18 -4.7957 -0.6545 2.9993 C.3 1 <0> -0.1042 24 C19 -4.8052 -2.1373 2.8516 C.3 1 <0> -0.0277 25 C20 -4.9838 -2.7861 4.2256 C.3 1 <0> -0.1445 26 C21 0.2297 -2.7616 0.0875 C.3 1 <0> -0.1518 27 O3 -2.2927 -0.0599 0.7434 O.3 1 <0> -0.5191 28 H4 1.3468 1.3196 1.0251 H 1 <0> 0.0803 29 H5 -0.3770 1.6101 1.3606 H 1 <0> 0.0955 30 H6 0.4497 0.2149 2.0944 H 1 <0> 0.0961 31 H7 -2.5138 -0.3331 -1.7253 H 1 <0> 0.0724 32 H8 -0.9044 -1.0055 -2.1109 H 1 <0> 0.0852 33 H9 -3.3868 -2.4484 -1.7537 H 1 <0> 0.0709 34 H10 -1.7663 -3.1255 -2.0841 H 1 <0> 0.0647 35 H11 -0.8595 -3.1853 2.4788 H 1 <0> 0.0623 36 H12 -0.2555 -1.5137 2.4613 H 1 <0> 0.0608 37 H13 -2.3420 -1.6812 3.7710 H 1 <0> 0.0567 38 H14 -2.5880 -0.6796 2.3181 H 1 <0> 0.1209 39 H15 -5.0075 -3.2296 -0.8061 H 1 <0> 0.0639 40 H16 -4.1645 -4.5729 -0.0166 H 1 <0> 0.0654 41 H17 -6.7294 -3.9496 0.5055 H 1 <0> 0.0751 42 H18 -5.6453 -4.6629 1.7243 H 1 <0> 0.0822 43 H19 -7.9101 -2.1676 1.2724 H 1 <0> 0.1275 44 H20 -6.1315 0.8980 3.6782 H 1 <0> 0.0938 45 H21 -6.2318 -0.6181 4.6093 H 1 <0> 0.1016 46 H22 -4.6619 -0.1880 2.0233 H 1 <0> 0.0789 47 H23 -3.9716 -0.3750 3.6556 H 1 <0> 0.0851 48 H24 -4.1429 -2.5190 4.8657 H 1 <0> 0.0661 49 H25 -5.9107 -2.4320 4.6769 H 1 <0> 0.0588 50 H26 -5.0252 -3.8695 4.1133 H 1 <0> 0.0588 51 H27 1.0652 -2.1787 0.4752 H 1 <0> 0.0545 52 H28 0.3245 -3.7963 0.4172 H 1 <0> 0.0664 53 H29 0.2358 -2.7254 -1.0019 H 1 <0> 0.0654 54 H30 -2.4838 0.8200 0.3905 H 1 <0> 0.3670 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 1 9 4 27 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 33 1 15 6 34 1 16 7 8 1 17 7 14 1 18 7 9 1 19 9 10 1 20 9 26 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 24 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 24 1 39 18 19 2 40 19 20 1 41 19 43 1 42 20 21 2 43 20 22 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 @MOLECULE ZINC04023795 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 0.0019 -0.4219 -2.4917 C.3 1 <0> -0.1522 2 C2 -0.0192 1.1079 -2.4812 C.3 1 <0> -0.0436 3 C3 -0.7519 1.6173 -3.7244 C.3 1 <0> -0.1057 4 C4 -0.0273 1.1301 -4.9806 C.3 1 <0> -0.1544 5 C5 1.4071 1.6627 -4.9806 C.3 1 <0> 0.1052 6 H1 1.9232 1.3165 -5.8761 H 1 <0> 0.0504 7 C6 2.1404 1.1509 -3.7390 C.3 1 <0> -0.1097 8 C7 1.4162 1.6386 -2.4829 C.3 1 <0> -0.0688 9 H2 1.4001 2.7285 -2.4750 H 1 <0> 0.0769 10 C8 2.1500 1.1310 -1.2402 C.3 1 <0> -0.1174 11 C9 1.4261 1.6200 0.0161 C.3 1 <0> -0.1131 12 C10 -0.0065 1.0849 0.0192 C.3 1 <0> -0.0766 13 H3 0.0075 -0.0050 0.0127 H 1 <0> 0.0807 14 C11 -0.7414 1.6023 -1.2271 C.3 1 <0> -0.0654 15 H4 -0.7411 2.6921 -1.2091 H 1 <0> 0.0652 16 C12 -2.1896 1.1258 -1.2607 C.3 1 <0> -0.1225 17 C13 -2.9357 1.5103 0.0281 C.3 1 <0> -0.0917 18 C14 -2.1720 0.9051 1.1895 C.3 1 <0> -0.0578 19 C15 -0.7522 1.5807 1.2439 C.3 1 <0> -0.0775 20 H5 -0.8530 2.6655 1.2125 H 1 <0> 0.0759 21 C16 -0.1992 1.1199 2.5968 C.3 1 <0> -0.1136 22 C17 -1.4275 1.2553 3.5378 C.3 1 <0> -0.1542 23 C18 -2.7297 1.1710 2.5840 C.3 1 <0> 0.1072 24 H6 -3.3787 0.3519 2.8937 H 1 <0> 0.0573 25 O1 -3.4470 2.4067 2.6030 O.3 1 <0> -0.5585 26 C19 -2.0125 -0.6014 0.9747 C.3 1 <0> -0.1499 27 O2 1.3849 3.0914 -4.9658 O.3 1 <0> -0.5628 28 H7 0.5239 -0.7841 -1.6061 H 1 <0> 0.0600 29 H8 -1.0207 -0.7993 -2.4905 H 1 <0> 0.0551 30 H9 0.5174 -0.7720 -3.3860 H 1 <0> 0.0566 31 H10 -1.7738 1.2380 -3.7245 H 1 <0> 0.0630 32 H11 -0.7689 2.7071 -3.7148 H 1 <0> 0.0667 33 H12 -0.0103 0.0403 -4.9907 H 1 <0> 0.0730 34 H13 -0.5498 1.4936 -5.8654 H 1 <0> 0.0612 35 H14 3.1627 1.5291 -3.7390 H 1 <0> 0.0662 36 H15 2.1560 0.0611 -3.7495 H 1 <0> 0.0760 37 H16 3.1718 1.5105 -1.2415 H 1 <0> 0.0589 38 H17 2.1673 0.0412 -1.2485 H 1 <0> 0.0627 39 H18 1.4070 2.7098 0.0235 H 1 <0> 0.0596 40 H19 1.9505 1.2597 0.9011 H 1 <0> 0.0604 41 H20 -2.6945 1.5789 -2.1139 H 1 <0> 0.0614 42 H21 -2.2059 0.0417 -1.3725 H 1 <0> 0.0669 43 H22 -2.9661 2.5951 0.1294 H 1 <0> 0.0687 44 H23 -3.9496 1.1109 0.0027 H 1 <0> 0.0590 45 H24 0.1343 0.0835 2.5445 H 1 <0> 0.0676 46 H25 0.6113 1.7710 2.9243 H 1 <0> 0.0663 47 H26 -1.4342 0.4421 4.2635 H 1 <0> 0.0656 48 H27 -1.4001 2.2156 4.0528 H 1 <0> 0.0695 49 H28 -3.8250 2.6289 3.4649 H 1 <0> 0.3753 50 H29 -1.5481 -0.7830 0.0055 H 1 <0> 0.0733 51 H30 -1.3834 -1.0161 1.7624 H 1 <0> 0.0563 52 H31 -2.9922 -1.0782 1.0033 H 1 <0> 0.0528 53 H32 0.9342 3.4857 -5.7251 H 1 <0> 0.3746 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC02510814 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0188 1.5368 0.0105 C.3 1 <0> -0.1938 2 C2 1.4767 1.9366 -0.0016 C.3 1 <0> 0.0801 3 H1 1.8093 2.1678 -1.0136 H 1 <0> 0.0800 4 C3 2.1612 0.6496 0.5251 C.3 1 <0> 0.0885 5 H2 2.1118 0.6064 1.6131 H 1 <0> 0.0959 6 O1 1.3788 -0.4124 -0.0619 O.3 1 <0> -0.3257 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3194 8 H3 -0.4558 -0.3860 0.9145 H 1 <0> 0.1090 9 N1 -0.7212 -0.5056 -1.1691 N.am 1 <0> -0.5116 10 C5 -0.1874 -1.2981 -2.1645 C.2 1 <0> 0.3989 11 C6 -1.2060 -1.5438 -3.0770 C.2 1 <0> -0.1580 12 C7 -0.9351 -2.3339 -4.2034 C.2 1 <0> 0.5811 13 O2 -1.8065 -2.5693 -5.0252 O.2 1 <0> -0.5305 14 N2 0.3130 -2.8285 -4.3587 N.am 1 <0> -0.6472 15 H4 0.5237 -3.3773 -5.1302 H 1 <0> 0.4221 16 C8 1.2753 -2.5574 -3.4343 C.2 1 <0> 0.6513 17 N3 1.0278 -1.8171 -2.3757 N.2 1 <0> -0.5486 18 N4 2.5355 -3.0697 -3.6117 N.pl3 1 <0> -0.8135 19 N5 -2.3440 -0.8854 -2.6042 N.am 1 <0> -0.5986 20 H5 -3.2154 -0.8739 -3.0302 H 1 <0> 0.4407 21 C9 -2.0176 -0.2740 -1.4484 C.2 1 <0> 0.6849 22 O3 -2.7766 0.3875 -0.7646 O.2 1 <0> -0.5462 23 C10 3.6139 0.5790 0.0502 C.3 1 <0> 0.0903 24 O4 4.2543 -0.5528 0.6428 O.3 1 <0> -0.5639 25 O5 1.7171 3.0386 0.8758 O.3 1 <0> -0.5516 26 H6 -0.5053 1.9068 0.9130 H 1 <0> 0.1078 27 H7 -0.5224 1.9164 -0.8785 H 1 <0> 0.0925 28 H8 2.7317 -3.6172 -4.3880 H 1 <0> 0.4181 29 H9 3.2305 -2.8843 -2.9608 H 1 <0> 0.4323 30 H10 3.6370 0.4824 -1.0353 H 1 <0> 0.0571 31 H11 4.1373 1.4884 0.3453 H 1 <0> 0.0677 32 H12 5.1802 -0.6602 0.3856 H 1 <0> 0.3824 33 H13 1.2371 3.8434 0.6371 H 1 <0> 0.3890 @BOND 1 1 7 1 2 1 2 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 5 1 9 4 6 1 10 4 23 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 21 am 15 9 10 1 16 10 17 1 17 10 11 2 18 11 12 1 19 11 19 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 28 1 27 18 29 1 28 19 20 1 29 19 21 am 30 21 22 2 31 23 24 1 32 23 30 1 33 23 31 1 34 24 32 1 35 25 33 1 @MOLECULE ZINC03869934 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1230 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0383 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.0891 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4794 5 O1 -2.0574 -0.3107 -1.1202 O.co2 1 <0> -0.7018 6 O2 -1.8980 -1.1606 0.8063 O.co2 1 <0> -0.7062 7 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5584 8 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.7601 9 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1423 10 O5 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1982 11 O6 1.1965 4.2306 1.3521 O.3 1 <0> -1.1979 12 O7 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1801 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0442 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0249 15 H4 0.1188 -0.2046 2.0138 H 1 <0> 0.3616 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 15 1 11 8 9 1 12 9 10 2 13 9 11 1 14 9 12 1 @MOLECULE ZINC04023797 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 3.8244 1.2932 -2.8372 C.3 1 <0> -0.1511 2 C2 3.4872 1.9211 -1.4792 C.3 1 <0> -0.0359 3 C3 3.1889 3.4028 -1.7128 C.3 1 <0> -0.1034 4 C4 4.4110 4.1137 -2.2925 C.3 1 <0> -0.1513 5 C5 5.6068 3.9631 -1.3537 C.3 1 <0> 0.1070 6 H1 6.4800 4.4410 -1.8053 H 1 <0> 0.0490 7 C6 5.9113 2.4838 -1.1177 C.3 1 <0> -0.1070 8 C7 4.6811 1.7814 -0.5502 C.3 1 <0> -0.0651 9 H2 4.4274 2.2474 0.4131 H 1 <0> 0.0748 10 C8 4.9844 0.3055 -0.3022 C.3 1 <0> -0.1132 11 C9 3.7916 -0.3427 0.3797 C.3 1 <0> -0.1111 12 C10 2.4952 -0.1911 -0.4047 C.3 1 <0> -0.0585 13 H3 2.5045 -0.9110 -1.2239 H 1 <0> 0.0648 14 C11 2.2667 1.1977 -0.9612 C.3 1 <0> -0.0676 15 H4 1.6452 1.0668 -1.8556 H 1 <0> 0.0590 16 C12 1.4280 2.0345 -0.0007 C.3 1 <0> -0.1124 17 C13 -0.0184 1.5073 0.0103 C.3 1 <0> -0.1039 18 C14 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0488 19 C15 1.3494 -0.5231 0.5429 C.3 1 <0> -0.0750 20 H5 1.5542 -0.0790 1.5306 H 1 <0> 0.0800 21 C16 1.0776 -2.0257 0.7134 C.3 1 <0> -0.1165 22 C17 -0.3935 -2.0808 1.2030 C.3 1 <0> -0.1566 23 C18 -0.9886 -0.6690 0.9752 C.3 1 <0> 0.1035 24 H6 -1.9718 -0.7352 0.5226 H 1 <0> 0.0575 25 O1 -1.0340 0.0492 2.2063 O.3 1 <0> -0.5581 26 C19 -0.2888 -0.5404 -1.4015 C.3 1 <0> -0.1451 27 O2 5.3217 4.5997 -0.1062 O.3 1 <0> -0.5632 28 H7 2.9805 1.4195 -3.5155 H 1 <0> 0.0504 29 H8 4.7035 1.7833 -3.2558 H 1 <0> 0.0557 30 H9 4.0289 0.2307 -2.7055 H 1 <0> 0.0559 31 H10 2.3494 3.4996 -2.4021 H 1 <0> 0.0593 32 H11 2.9285 3.8736 -0.7617 H 1 <0> 0.0711 33 H12 4.6574 3.7263 -3.2770 H 1 <0> 0.0724 34 H13 4.1794 5.1814 -2.3966 H 1 <0> 0.0587 35 H14 6.2349 2.0164 -2.0439 H 1 <0> 0.0757 36 H15 6.7296 2.4056 -0.3909 H 1 <0> 0.0648 37 H16 5.2202 -0.2110 -1.2267 H 1 <0> 0.0632 38 H17 5.8537 0.2333 0.3644 H 1 <0> 0.0572 39 H18 3.6547 0.1136 1.3632 H 1 <0> 0.0576 40 H19 3.9927 -1.4066 0.5189 H 1 <0> 0.0571 41 H20 1.4178 3.0771 -0.3171 H 1 <0> 0.0663 42 H21 1.8457 1.9672 1.0047 H 1 <0> 0.0603 43 H22 -0.5431 1.8761 -0.8754 H 1 <0> 0.0558 44 H23 -0.5302 1.8772 0.9007 H 1 <0> 0.0742 45 H24 1.1967 -2.5592 -0.2268 H 1 <0> 0.0663 46 H25 1.7430 -2.4473 1.4712 H 1 <0> 0.0619 47 H26 -0.9521 -2.8174 0.6265 H 1 <0> 0.0670 48 H27 -0.4255 -2.3320 2.2626 H 1 <0> 0.0689 49 H28 -1.6426 -0.3253 2.8579 H 1 <0> 0.3755 50 H29 0.4752 -0.1839 -2.0923 H 1 <0> 0.0659 51 H30 -0.2816 -1.6302 -1.3827 H 1 <0> 0.0574 52 H31 -1.2673 -0.1891 -1.7291 H 1 <0> 0.0546 53 H32 5.1369 5.5460 -0.1807 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC17860887 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1832 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0811 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0537 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1665 5 H2 1.7408 -0.1202 -1.2645 H 1 <0> 0.1366 6 C4 0.7387 -2.0043 -1.2651 C.ar 1 <0> 0.1169 7 C5 0.2267 -2.6933 -2.3596 C.ar 1 <0> 0.0175 8 N1 0.2358 -4.0113 -2.3852 N.ar 1 <0> -0.3542 9 C6 0.7376 -4.6828 -1.3580 C.ar 1 <0> -0.0737 10 C7 1.2597 -3.9886 -0.2422 C.ar 1 <0> 0.3644 11 N2 1.2465 -2.6553 -0.2371 N.ar 1 <0> -0.4009 12 N3 1.7650 -4.6905 0.7891 N.2 1 <0> -0.5715 13 C8 1.7862 -6.0005 0.7869 C.2 1 <0> 0.6656 14 N4 1.3054 -6.7516 -0.2447 N.am 1 <0> -0.6646 15 C9 0.7729 -6.1554 -1.3366 C.2 1 <0> 0.5829 16 O1 0.3398 -6.8109 -2.2659 O.2 1 <0> -0.4721 17 N5 2.3172 -6.6467 1.8727 N.pl3 1 <0> -0.8117 18 O2 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.5349 19 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5361 20 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0677 21 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0737 22 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0612 23 H6 -0.1819 -2.1441 -3.1950 H 1 <0> 0.1835 24 H7 2.3443 -7.6161 1.8949 H 1 <0> 0.4180 25 H8 2.6660 -6.1346 2.6191 H 1 <0> 0.4335 26 H9 1.3454 -7.7195 -0.1955 H 1 <0> 0.4213 27 H10 -0.8911 -0.3216 -2.4734 H 1 <0> 0.3817 28 H11 0.2938 -0.2021 1.9962 H 1 <0> 0.3771 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 18 1 10 4 6 1 11 6 7 ar 12 6 11 ar 13 7 8 ar 14 7 23 1 15 8 9 ar 16 9 15 1 17 9 10 ar 18 10 11 ar 19 10 12 1 20 12 13 2 21 13 17 1 22 13 14 1 23 14 15 am 24 14 26 1 25 15 16 2 26 17 25 1 27 17 24 1 28 18 27 1 29 19 28 1 @MOLECULE ZINC12502185 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5396 0.0105 C.3 1 <0> -0.1929 2 C2 1.4941 1.8898 -0.0021 C.3 1 <0> 0.0786 3 H1 1.9113 1.8657 1.0047 H 1 <0> 0.0872 4 C3 2.0564 0.7339 -0.8673 C.3 1 <0> 0.0901 5 H2 1.9340 0.9601 -1.9265 H 1 <0> 0.0913 6 O1 1.2747 -0.4169 -0.5096 O.3 1 <0> -0.3232 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3162 8 H3 -0.1287 -0.3812 1.0163 H 1 <0> 0.1212 9 N1 -1.0684 -0.5109 -0.8602 N.am 1 <0> -0.5177 10 C5 -0.8943 -1.3071 -1.9736 C.2 1 <0> 0.3991 11 C6 -2.1578 -1.5572 -2.4946 C.2 1 <0> -0.1599 12 C7 -2.2752 -2.3518 -3.6442 C.2 1 <0> 0.5811 13 O2 -3.3698 -2.5910 -4.1286 O.2 1 <0> -0.5321 14 N2 -1.1487 -2.8462 -4.2037 N.am 1 <0> -0.6476 15 H4 -1.2053 -3.3980 -4.9994 H 1 <0> 0.4217 16 C8 0.0657 -2.5707 -3.6528 C.2 1 <0> 0.6517 17 N3 0.1826 -1.8262 -2.5747 N.2 1 <0> -0.5475 18 N4 1.1962 -3.0829 -4.2371 N.pl3 1 <0> -0.8125 19 N5 -3.0752 -0.8976 -1.6729 N.am 1 <0> -0.5993 20 H5 -4.0386 -0.8883 -1.7851 H 1 <0> 0.4397 21 C9 -2.3844 -0.2812 -0.6935 C.2 1 <0> 0.6838 22 O3 -2.8741 0.3827 0.2012 O.2 1 <0> -0.5495 23 C10 3.5328 0.4974 -0.5429 C.3 1 <0> 0.0850 24 O4 4.0630 -0.4900 -1.4295 O.3 1 <0> -0.5619 25 O5 1.7244 3.1569 -0.6213 O.3 1 <0> -0.5497 26 H6 -0.4967 1.9161 0.9150 H 1 <0> 0.1067 27 H7 -0.5138 1.9257 -0.8806 H 1 <0> 0.0958 28 H8 1.1242 -3.6335 -5.0324 H 1 <0> 0.4175 29 H9 2.0676 -2.8945 -3.8549 H 1 <0> 0.4339 30 H10 4.0853 1.4291 -0.6644 H 1 <0> 0.0668 31 H11 3.6276 0.1503 0.4860 H 1 <0> 0.0551 32 H12 4.9972 -0.6908 -1.2811 H 1 <0> 0.3812 33 H13 1.2978 3.8984 -0.1704 H 1 <0> 0.3900 @BOND 1 1 7 1 2 1 2 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 5 1 9 4 6 1 10 4 23 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 21 am 15 9 10 1 16 10 17 1 17 10 11 2 18 11 12 1 19 11 19 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 28 1 27 18 29 1 28 19 20 1 29 19 21 am 30 21 22 2 31 23 24 1 32 23 30 1 33 23 31 1 34 24 32 1 35 25 33 1 @MOLECULE ZINC06092209 31 33 0 0 0 SMALL USER_CHARGES 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one @ATOM 1 C1 4.5651 2.2012 0.8966 C.ar 1 <0> -0.0824 2 C2 5.6827 3.0118 0.8900 C.ar 1 <0> -0.1276 3 C3 5.7848 4.0485 -0.0242 C.ar 1 <0> 0.1336 4 C4 4.7601 4.2761 -0.9395 C.ar 1 <0> 0.0646 5 C5 3.6407 3.4637 -0.9399 C.ar 1 <0> -0.1651 6 C6 3.5368 2.4243 -0.0168 C.ar 1 <0> -0.0350 7 C7 2.3362 1.5532 -0.0109 C.2 1 <0> -0.2355 8 C8 1.0905 2.0921 0.0029 C.2 1 <0> 0.1368 9 O1 -0.0162 1.3439 0.0094 O.3 1 <0> -0.2152 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2275 11 C10 -1.1838 -0.7246 0.0090 C.ar 1 <0> -0.2365 12 C11 -1.1556 -2.1099 -0.0001 C.ar 1 <0> 0.2698 13 C12 0.0546 -2.7956 -0.0153 C.ar 1 <0> -0.3001 14 C13 1.2473 -2.0971 -0.0220 C.ar 1 <0> 0.3004 15 C14 1.2262 -0.6960 -0.0133 C.ar 1 <0> -0.3634 16 C15 2.4726 0.0860 -0.0206 C.2 1 <0> 0.4473 17 O2 3.5656 -0.4541 -0.0342 O.2 1 <0> -0.4758 18 O3 2.4295 -2.7630 -0.0363 O.3 1 <0> -0.5037 19 O4 -2.3213 -2.8053 0.0069 O.3 1 <0> -0.4932 20 O5 4.8627 5.2932 -1.8364 O.3 1 <0> -0.5187 21 O6 6.8876 4.8445 -0.0278 O.3 1 <0> -0.5065 22 H1 4.4879 1.3939 1.6098 H 1 <0> 0.1303 23 H2 6.4791 2.8375 1.5984 H 1 <0> 0.1382 24 H3 2.8471 3.6364 -1.6518 H 1 <0> 0.1292 25 H4 0.9901 3.1675 0.0096 H 1 <0> 0.2049 26 H5 -2.1304 -0.2047 0.0211 H 1 <0> 0.1507 27 H6 0.0623 -3.8756 -0.0215 H 1 <0> 0.1464 28 H7 3.3762 -2.2029 -0.0416 H 1 <0> 0.4509 29 H8 -2.3057 -3.9052 -0.0003 H 1 <0> 0.4487 30 H9 4.0533 5.4728 -2.5593 H 1 <0> 0.4400 31 H10 6.9695 5.6675 -0.7530 H 1 <0> 0.4394 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 26 1 22 12 13 ar 23 12 19 1 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 18 1 28 15 16 1 29 16 17 2 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE ZINC19632748 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0994 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7423 3 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.2534 4 O1 -2.4691 -0.0359 1.2187 O.2 1 <0> -1.0876 5 O2 -2.4170 -0.2287 -1.2963 O.3 1 <0> -1.0909 6 O3 -1.6871 -2.2402 0.1384 O.3 1 <0> -0.9061 7 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0470 8 H1 1.9696 1.6236 0.8338 H 1 <0> 0.1236 9 C4 1.3993 3.5565 0.1316 C.2 1 <0> 0.4932 10 O4 1.4342 4.0717 1.2361 O.co2 1 <0> -0.6420 11 O5 1.3504 4.2557 -0.8660 O.co2 1 <0> -0.6741 12 N1 2.0667 1.6824 -1.2639 N.4 1 <0> -0.6120 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0908 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1151 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0622 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0808 17 H6 -2.5651 -2.6452 0.1513 H 1 <0> 0.4152 18 H7 3.0133 2.0317 -1.2711 H 1 <0> 0.4222 19 H8 2.0783 0.6774 -1.3524 H 1 <0> 0.4119 20 H9 1.5549 2.0821 -2.0362 H 1 <0> 0.4330 @BOND 1 1 2 1 2 1 7 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 5 1 10 3 6 1 11 6 17 1 12 7 8 1 13 7 9 1 14 7 12 1 15 9 10 2 16 9 11 1 17 12 18 1 18 12 19 1 19 12 20 1 @MOLECULE ZINC03860903 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0884 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1040 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0836 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0940 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0806 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0856 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0885 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0567 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0796 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2256 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1080 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3696 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.5746 14 O3 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5360 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5546 16 O5 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5577 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5686 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0744 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0550 20 H8 2.3653 -2.0531 0.1857 H 1 <0> 0.3946 21 H9 -1.1142 -2.3060 3.2147 H 1 <0> 0.3822 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3849 23 H11 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3919 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC08195638 73 72 0 0 0 SMALL USER_CHARGES (3-carboxy-2-hexadecanoyloxy-propyl)-trimethyl-ammonium @ATOM 1 C1 -19.5590 -4.5973 9.9748 C.3 1 <0> -0.1542 2 C2 -18.4184 -3.5824 9.8753 C.3 1 <0> -0.1262 3 C3 -17.4324 -4.0277 8.7935 C.3 1 <0> -0.1212 4 C4 -16.2918 -3.0127 8.6941 C.3 1 <0> -0.1212 5 C5 -15.3057 -3.4581 7.6123 C.3 1 <0> -0.1206 6 C6 -14.1652 -2.4431 7.5128 C.3 1 <0> -0.1208 7 C7 -13.1791 -2.8884 6.4310 C.3 1 <0> -0.1204 8 C8 -12.0385 -1.8735 6.3316 C.3 1 <0> -0.1209 9 C9 -11.0525 -2.3188 5.2498 C.3 1 <0> -0.1202 10 C10 -9.9119 -1.3038 5.1503 C.3 1 <0> -0.1212 11 C11 -8.9258 -1.7492 4.0686 C.3 1 <0> -0.1198 12 C12 -7.7853 -0.7342 3.9691 C.3 1 <0> -0.1204 13 C13 -6.7992 -1.1795 2.8873 C.3 1 <0> -0.1190 14 C14 -5.6586 -0.1646 2.7878 C.3 1 <0> -0.1090 15 C15 -4.6725 -0.6099 1.7061 C.3 1 <0> -0.1107 16 C16 -3.5491 0.3898 1.6081 C.2 1 <0> 0.4682 17 O1 -3.5383 1.3590 2.3295 O.2 1 <0> -0.4717 18 O2 -2.5606 0.2035 0.7194 O.3 1 <0> -0.3597 19 C17 -1.4530 1.1416 0.7592 C.3 1 <0> 0.0764 20 H1 -1.7055 1.9743 1.4156 H 1 <0> 0.1158 21 C18 -0.2044 0.4343 1.2898 C.3 1 <0> -0.1720 22 C19 -0.4215 0.0442 2.7291 C.2 1 <0> 0.4571 23 O3 -1.4903 0.2462 3.2552 O.co2 1 <0> -0.6229 24 C20 -1.1801 1.6686 -0.6511 C.3 1 <0> -0.0117 25 N1 -2.3139 2.4906 -1.0946 N.4 1 <0> -0.2700 26 C21 -2.5728 3.5434 -0.1033 C.3 1 <0> -0.0613 27 C22 -1.9958 3.1054 -2.3902 C.3 1 <0> -0.0432 28 C23 -3.5070 1.6449 -1.2337 C.3 1 <0> -0.0483 29 H2 -20.0746 -4.6595 9.0165 H 1 <0> 0.0531 30 H3 -19.1534 -5.5755 10.2333 H 1 <0> 0.0534 31 H4 -20.2615 -4.2801 10.7455 H 1 <0> 0.0534 32 H5 -17.9028 -3.5202 10.8336 H 1 <0> 0.0604 33 H6 -18.8240 -2.6042 9.6168 H 1 <0> 0.0601 34 H7 -17.9480 -4.0899 7.8352 H 1 <0> 0.0603 35 H8 -17.0268 -5.0058 9.0520 H 1 <0> 0.0606 36 H9 -15.7762 -2.9505 9.6524 H 1 <0> 0.0607 37 H10 -16.6974 -2.0346 8.4356 H 1 <0> 0.0603 38 H11 -15.8214 -3.5202 6.6540 H 1 <0> 0.0601 39 H12 -14.9001 -4.4362 7.8708 H 1 <0> 0.0606 40 H13 -13.6495 -2.3809 8.4711 H 1 <0> 0.0607 41 H14 -14.5708 -1.4649 7.2543 H 1 <0> 0.0601 42 H15 -13.6947 -2.9506 5.4727 H 1 <0> 0.0598 43 H16 -12.7735 -3.8666 6.6895 H 1 <0> 0.0606 44 H17 -11.5229 -1.8113 7.2899 H 1 <0> 0.0610 45 H18 -12.4441 -0.8953 6.0731 H 1 <0> 0.0598 46 H19 -11.5681 -2.3810 4.2915 H 1 <0> 0.0595 47 H20 -10.6469 -3.2969 5.5083 H 1 <0> 0.0608 48 H21 -9.3963 -1.2417 6.1086 H 1 <0> 0.0618 49 H22 -10.3175 -0.3257 4.8918 H 1 <0> 0.0598 50 H23 -9.4415 -1.8113 3.1102 H 1 <0> 0.0595 51 H24 -8.5202 -2.7273 4.3271 H 1 <0> 0.0619 52 H25 -7.2696 -0.6720 4.9274 H 1 <0> 0.0648 53 H26 -8.1908 0.2439 3.7106 H 1 <0> 0.0607 54 H27 -7.3148 -1.2417 1.9290 H 1 <0> 0.0610 55 H28 -6.3936 -2.1577 3.1458 H 1 <0> 0.0659 56 H29 -5.1430 -0.1024 3.7461 H 1 <0> 0.0797 57 H30 -6.0642 0.8136 2.5293 H 1 <0> 0.0672 58 H31 -5.1882 -0.6721 0.7478 H 1 <0> 0.0954 59 H32 -4.2670 -1.5881 1.9646 H 1 <0> 0.1083 60 H33 -0.0131 -0.4595 0.6960 H 1 <0> 0.0855 61 H34 0.6510 1.1064 1.2206 H 1 <0> 0.0896 62 H35 -1.0510 0.8289 -1.3340 H 1 <0> 0.1377 63 H36 -0.2735 2.2737 -0.6437 H 1 <0> 0.1431 64 H37 -1.6875 4.1709 -0.0001 H 1 <0> 0.1232 65 H38 -3.4141 4.1533 -0.4324 H 1 <0> 0.1212 66 H39 -2.8088 3.0872 0.8580 H 1 <0> 0.1322 67 H40 -1.8037 2.3242 -3.1257 H 1 <0> 0.1202 68 H41 -2.8371 3.7154 -2.7193 H 1 <0> 0.1192 69 H42 -1.1105 3.7329 -2.2870 H 1 <0> 0.1200 70 H43 -3.8563 1.3441 -0.2459 H 1 <0> 0.1182 71 H44 -4.2921 2.2050 -1.7416 H 1 <0> 0.1160 72 H45 -3.2580 0.7583 -1.8166 H 1 <0> 0.1249 73 O4 0.5724 -0.5278 3.4268 O.co2 1 <0> -0.7529 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 9 46 1 28 9 47 1 29 10 11 1 30 10 48 1 31 10 49 1 32 11 12 1 33 11 50 1 34 11 51 1 35 12 13 1 36 12 52 1 37 12 53 1 38 13 14 1 39 13 54 1 40 13 55 1 41 14 15 1 42 14 56 1 43 14 57 1 44 15 16 1 45 15 58 1 46 15 59 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 21 1 52 19 24 1 53 21 22 1 54 21 60 1 55 21 61 1 56 22 23 2 57 22 73 1 58 24 25 1 59 24 62 1 60 24 63 1 61 25 26 1 62 25 27 1 63 25 28 1 64 26 64 1 65 26 65 1 66 26 66 1 67 27 67 1 68 27 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 28 72 1 @MOLECULE ZINC12502182 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5396 0.0105 C.3 1 <0> -0.1896 2 C2 1.4941 1.8898 -0.0021 C.3 1 <0> 0.0761 3 H1 1.6698 2.8560 -0.4751 H 1 <0> 0.0898 4 C3 2.0564 0.7339 -0.8673 C.3 1 <0> 0.0934 5 H2 1.9340 0.9601 -1.9265 H 1 <0> 0.0929 6 O1 1.2747 -0.4169 -0.5096 O.3 1 <0> -0.3240 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3189 8 H3 -0.1287 -0.3812 1.0163 H 1 <0> 0.1190 9 N1 -1.0684 -0.5109 -0.8602 N.am 1 <0> -0.5183 10 C5 -0.8943 -1.3071 -1.9736 C.2 1 <0> 0.3986 11 C6 -2.1578 -1.5572 -2.4946 C.2 1 <0> -0.1604 12 C7 -2.2752 -2.3518 -3.6442 C.2 1 <0> 0.5809 13 O2 -3.3698 -2.5910 -4.1286 O.2 1 <0> -0.5323 14 N2 -1.1487 -2.8462 -4.2037 N.am 1 <0> -0.6477 15 H4 -1.2053 -3.3980 -4.9994 H 1 <0> 0.4216 16 C8 0.0657 -2.5707 -3.6528 C.2 1 <0> 0.6512 17 N3 0.1826 -1.8262 -2.5747 N.2 1 <0> -0.5473 18 N4 1.1962 -3.0829 -4.2371 N.pl3 1 <0> -0.8127 19 N5 -3.0752 -0.8976 -1.6729 N.am 1 <0> -0.5996 20 H5 -4.0386 -0.8883 -1.7851 H 1 <0> 0.4394 21 C9 -2.3844 -0.2812 -0.6935 C.2 1 <0> 0.6831 22 O3 -2.8741 0.3827 0.2012 O.2 1 <0> -0.5498 23 C10 3.5328 0.4974 -0.5429 C.3 1 <0> 0.0883 24 O4 4.0630 -0.4900 -1.4295 O.3 1 <0> -0.5667 25 O5 2.0408 1.8592 1.3179 O.3 1 <0> -0.5509 26 H6 -0.4967 1.9161 0.9150 H 1 <0> 0.1073 27 H7 -0.5138 1.9257 -0.8806 H 1 <0> 0.0946 28 H8 1.1242 -3.6335 -5.0324 H 1 <0> 0.4174 29 H9 2.0676 -2.8945 -3.8549 H 1 <0> 0.4339 30 H10 4.0853 1.4291 -0.6644 H 1 <0> 0.0603 31 H11 3.6276 0.1503 0.4860 H 1 <0> 0.0648 32 H12 4.9972 -0.6908 -1.2811 H 1 <0> 0.3805 33 H13 1.6397 2.4964 1.9246 H 1 <0> 0.3876 @BOND 1 1 7 1 2 1 2 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 25 1 8 4 5 1 9 4 6 1 10 4 23 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 21 am 15 9 10 1 16 10 17 1 17 10 11 2 18 11 12 1 19 11 19 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 28 1 27 18 29 1 28 19 20 1 29 19 21 am 30 21 22 2 31 23 24 1 32 23 30 1 33 23 31 1 34 24 32 1 35 25 33 1 @MOLECULE ZINC01659910 15 15 0 0 0 SMALL USER_CHARGES N-(4-chlorophenyl)hydroxylamine @ATOM 1 C1 -1.2509 3.0368 0.0302 C.ar 1 <0> -0.1675 2 C2 -2.4577 3.7084 0.0333 C.ar 1 <0> -0.0632 3 C3 -3.6459 2.9990 0.0355 C.ar 1 <0> -0.0898 4 C4 -3.6286 1.6153 0.0280 C.ar 1 <0> -0.0590 5 C5 -2.4247 0.9385 0.0187 C.ar 1 <0> -0.1836 6 C6 -1.2306 1.6480 0.0168 C.ar 1 <0> 0.2367 7 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.6146 8 O1 1.2054 1.6904 -0.0004 O.3 1 <0> -0.3282 9 Cl1 -5.1609 3.8465 0.0473 Cl 1 <0> -0.0764 10 H1 -0.3239 3.5909 0.0337 H 1 <0> 0.1354 11 H2 -2.4741 4.7883 0.0385 H 1 <0> 0.1342 12 H3 -4.5574 1.0642 0.0290 H 1 <0> 0.1366 13 H4 -2.4118 -0.1414 0.0124 H 1 <0> 0.1324 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4147 15 H6 1.9954 1.1328 -0.0109 H 1 <0> 0.3921 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 1 14 7 14 1 15 8 15 1 @MOLECULE ZINC00000733 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5064 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0441 4 C3 0.7333 -2.0205 1.1837 C.3 1 <0> 0.1364 5 H1 -0.2862 -2.3973 1.1019 H 1 <0> 0.1310 6 C4 1.3528 -2.5216 2.4629 C.ar 1 <0> -0.1566 7 C5 2.7280 -2.5323 2.6057 C.ar 1 <0> -0.0888 8 C6 3.2984 -2.9915 3.7772 C.ar 1 <0> -0.1405 9 C7 2.4900 -3.4417 4.8109 C.ar 1 <0> 0.1330 10 C8 1.1104 -3.4295 4.6652 C.ar 1 <0> -0.1412 11 C9 0.5448 -2.9644 3.4938 C.ar 1 <0> -0.0819 12 O1 3.0487 -3.8944 5.9641 O.3 1 <0> -0.4954 13 O2 1.5019 -2.4804 0.0702 O.3 1 <0> -0.5475 14 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1232 15 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1286 16 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1239 17 H5 -0.9445 -0.3533 0.0092 H 1 <0> 0.4315 18 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1364 19 H7 0.2024 -0.1392 2.0889 H 1 <0> 0.1441 20 H8 3.3568 -2.1817 1.8007 H 1 <0> 0.1269 21 H9 4.3726 -3.0004 3.8880 H 1 <0> 0.1386 22 H10 0.4790 -3.7795 5.4685 H 1 <0> 0.1392 23 H11 -0.5292 -2.9506 3.3816 H 1 <0> 0.1328 24 H12 3.1826 -3.2081 6.6321 H 1 <0> 0.4012 25 H13 2.4219 -2.1826 0.0775 H 1 <0> 0.3889 26 H14 0.4744 -0.3295 -0.8281 H 1 <0> 0.4345 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 26 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 13 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 20 1 18 8 9 ar 19 8 21 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE ZINC05188054 16 16 0 0 0 SMALL USER_CHARGES cyclohexa-2,5-diene-1-carboxylic acid @ATOM 1 C1 1.2725 -0.7998 -0.0144 C.3 1 <0> -0.0471 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1864 3 C3 -0.0155 1.2940 0.0092 C.2 1 <0> -0.0974 4 C4 1.2328 2.1240 0.0017 C.3 1 <0> -0.0891 5 C5 2.4176 1.3246 0.4540 C.2 1 <0> -0.0980 6 C6 2.4354 0.0265 0.4465 C.2 1 <0> -0.1929 7 C7 1.4818 2.6292 -1.3961 C.2 1 <0> 0.4791 8 O1 0.7193 2.3402 -2.2877 O.co2 1 <0> -0.6309 9 H1 1.1630 -1.6613 0.6442 H 1 <0> 0.0647 10 H2 1.4623 -1.1490 -1.0294 H 1 <0> 0.0729 11 H3 -0.9392 -0.5336 0.0086 H 1 <0> 0.0998 12 H4 -0.9708 1.7978 0.0164 H 1 <0> 0.0999 13 H5 1.1001 2.9750 0.6698 H 1 <0> 0.0846 14 H6 3.2944 1.8513 0.8008 H 1 <0> 0.1053 15 H7 3.3263 -0.4800 0.7873 H 1 <0> 0.1015 16 O2 2.5507 3.4002 -1.6506 O.co2 1 <0> -0.7660 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 12 1 9 4 5 1 10 4 7 1 11 4 13 1 12 5 6 2 13 5 14 1 14 6 15 1 15 7 8 2 16 7 16 1 @MOLECULE ZINC04692839 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1596 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0637 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1025 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.5008 5 O1 -2.3405 0.1224 -0.3004 O.co2 1 <0> -0.7016 6 O2 -1.6083 -1.5975 0.6822 O.co2 1 <0> -0.6967 7 S1 0.7182 -0.5905 -1.5581 S.3 1 <0> -0.2290 8 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4931 9 O3 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6797 10 O4 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7277 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0528 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0568 13 H4 -0.1004 -0.0896 -2.5004 H 1 <0> 0.0519 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 13 1 11 8 9 2 12 8 10 1 @MOLECULE ZINC13526067 14 13 0 0 0 SMALL USER_CHARGES (2E,4E)-3-chlorohexa-2,4-dienedioic acid @ATOM 1 C1 2.4997 3.8214 -0.7439 C.2 1 <0> -0.1062 2 C2 1.3264 3.1814 -0.9376 C.2 1 <0> -0.1830 3 C3 1.3158 1.8122 -1.4676 C.2 1 <0> 0.4822 4 O1 2.3630 1.2548 -1.7319 O.co2 1 <0> -0.6287 5 C4 2.5103 5.1868 -0.2155 C.2 1 <0> -0.0067 6 C5 3.6846 5.7812 0.1001 C.2 1 <0> -0.1692 7 C6 4.9271 5.0038 0.0843 C.2 1 <0> 0.4834 8 O2 4.8907 3.8034 -0.1045 O.co2 1 <0> -0.6008 9 Cl1 1.0167 6.0432 0.0064 Cl 1 <0> -0.1207 10 H1 3.4303 3.3261 -0.9788 H 1 <0> 0.1914 11 H2 0.3959 3.6767 -0.7027 H 1 <0> 0.0978 12 H3 3.7061 6.8284 0.3635 H 1 <0> 0.1129 13 O3 0.1442 1.1731 -1.6610 O.co2 1 <0> -0.7844 14 O4 6.1108 5.6203 0.2791 O.co2 1 <0> -0.7679 @BOND 1 1 2 2 2 1 5 1 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 13 1 8 5 6 2 9 5 9 1 10 6 7 1 11 6 12 1 12 7 8 2 13 7 14 1 @MOLECULE ZINC04789161 78 81 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hex-2-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 0.5732 1.7926 2.3857 C.3 1 <0> -0.1539 2 C2 -0.3762 2.0794 1.2207 C.3 1 <0> -0.1173 3 C3 -0.8043 3.5477 1.2613 C.3 1 <0> -0.0517 4 H1 -1.4703 3.7553 0.4238 H 1 <0> 0.0700 5 C4 -1.5236 3.8257 2.5560 C.2 1 <0> -0.1510 6 C5 -2.7630 4.2496 2.5388 C.2 1 <0> -0.1336 7 C6 -3.4824 4.5276 3.8335 C.3 1 <0> -0.0527 8 H2 -2.8921 4.1456 4.6664 H 1 <0> 0.0741 9 C7 -3.6762 6.0366 3.9955 C.3 1 <0> -0.1466 10 C8 -4.8415 3.8400 3.8169 C.3 1 <0> -0.0760 11 H3 -5.4109 4.1221 2.9341 H 1 <0> 0.0698 12 C9 -5.6328 4.1966 5.1034 C.3 1 <0> -0.1269 13 C10 -5.5301 2.9639 6.0405 C.3 1 <0> -0.1180 14 C11 -4.4402 2.1000 5.3865 C.3 1 <0> -0.0697 15 H4 -3.4606 2.5593 5.6368 H 1 <0> 0.0645 16 C12 -4.7211 2.3053 3.8856 C.3 1 <0> -0.0383 17 C13 -3.6658 1.6760 3.0187 C.3 1 <0> -0.1390 18 C14 -3.0877 0.4118 3.6778 C.3 1 <0> -0.1021 19 C15 -4.1178 -0.2446 4.5848 C.3 1 <0> -0.0711 20 H5 -5.0455 -0.4028 4.0299 H 1 <0> 0.0749 21 C16 -4.3857 0.6621 5.7942 C.3 1 <0> -0.0667 22 H6 -3.5429 0.5324 6.5031 H 1 <0> 0.0626 23 C17 -5.6483 0.1391 6.4800 C.3 1 <0> -0.0779 24 C18 -5.3615 -1.2846 6.8899 C.2 1 <0> -0.1641 25 C19 -4.4924 -2.0366 6.2875 C.2 1 <0> -0.1002 26 C20 -3.6816 -1.6144 5.0849 C.3 1 <0> -0.0105 27 C21 -2.2044 -1.6544 5.4560 C.3 1 <0> -0.0993 28 C22 -2.0241 -2.2898 6.8344 C.3 1 <0> -0.1085 29 C23 -2.7375 -3.6332 6.9431 C.3 1 <0> 0.1122 30 H7 -2.5235 -4.0722 7.9230 H 1 <0> 0.0499 31 C24 -4.2532 -3.4462 6.8013 C.3 1 <0> -0.1213 32 O1 -2.2610 -4.5199 5.9294 O.3 1 <0> -0.5623 33 C25 -3.9312 -2.6227 3.9569 C.3 1 <0> -0.1428 34 C26 -6.1079 1.7627 3.4945 C.3 1 <0> -0.1494 35 C27 0.4329 4.4425 1.1630 C.3 1 <0> -0.0892 36 C28 1.1310 4.2022 -0.1770 C.3 1 <0> -0.1497 37 C29 0.0104 5.9097 1.2620 C.3 1 <0> -0.1468 38 H8 0.8203 0.7310 2.4002 H 1 <0> 0.0507 39 H9 0.0903 2.0660 3.3238 H 1 <0> 0.0560 40 H10 1.4856 2.3763 2.2630 H 1 <0> 0.0546 41 H11 0.1325 1.8751 0.2786 H 1 <0> 0.0631 42 H12 -1.2564 1.4419 1.3040 H 1 <0> 0.0630 43 H13 -1.0174 3.6754 3.4981 H 1 <0> 0.1080 44 H14 -3.2693 4.4000 1.5967 H 1 <0> 0.1057 45 H15 -4.1965 6.2376 4.9320 H 1 <0> 0.0608 46 H16 -2.7036 6.5286 4.0074 H 1 <0> 0.0535 47 H17 -4.2665 6.4186 3.1626 H 1 <0> 0.0545 48 H18 -5.1877 5.0689 5.5811 H 1 <0> 0.0691 49 H19 -6.6746 4.3961 4.8560 H 1 <0> 0.0609 50 H20 -6.4776 2.4342 6.0965 H 1 <0> 0.0684 51 H21 -5.2151 3.2739 7.0404 H 1 <0> 0.0581 52 H22 -4.1144 1.3906 2.0522 H 1 <0> 0.0483 53 H23 -2.8447 2.3601 2.7971 H 1 <0> 0.1039 54 H24 -2.2071 0.6918 4.2632 H 1 <0> 0.0573 55 H25 -2.7765 -0.2862 2.8976 H 1 <0> 0.0573 56 H26 -5.8657 0.7317 7.3660 H 1 <0> 0.0697 57 H27 -6.4908 0.1550 5.7960 H 1 <0> 0.0736 58 H28 -5.9064 -1.6930 7.7245 H 1 <0> 0.1000 59 H29 -1.8034 -0.6403 5.4798 H 1 <0> 0.0653 60 H30 -1.6577 -2.2372 4.7140 H 1 <0> 0.0692 61 H31 -2.4127 -1.6120 7.5952 H 1 <0> 0.0729 62 H32 -0.9567 -2.4401 7.0149 H 1 <0> 0.0632 63 H33 -4.7282 -3.5619 7.7809 H 1 <0> 0.0694 64 H34 -4.6663 -4.1827 6.1155 H 1 <0> 0.0810 65 H35 -2.6578 -5.4013 5.9595 H 1 <0> 0.3752 66 H36 -4.9922 -2.6331 3.7072 H 1 <0> 0.0461 67 H37 -3.3539 -2.3352 3.0782 H 1 <0> 0.0538 68 H38 -3.6251 -3.6165 4.2836 H 1 <0> 0.0680 69 H39 -6.3116 2.0042 2.4513 H 1 <0> 0.0493 70 H40 -6.1254 0.6809 3.6271 H 1 <0> 0.0594 71 H41 -6.8685 2.2188 4.1283 H 1 <0> 0.0554 72 H42 1.1180 4.2060 1.9772 H 1 <0> 0.0728 73 H43 0.4116 4.3190 -0.9876 H 1 <0> 0.0530 74 H44 1.9382 4.9241 -0.3008 H 1 <0> 0.0531 75 H45 1.5405 3.1922 -0.1974 H 1 <0> 0.0561 76 H46 -0.4870 6.0809 2.2167 H 1 <0> 0.0569 77 H47 0.8918 6.5471 1.1920 H 1 <0> 0.0505 78 H48 -0.6747 6.1462 0.4479 H 1 <0> 0.0513 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 2 12 5 43 1 13 6 7 1 14 6 44 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 45 1 19 9 46 1 20 9 47 1 21 10 11 1 22 10 16 1 23 10 12 1 24 12 13 1 25 12 48 1 26 12 49 1 27 13 14 1 28 13 50 1 29 13 51 1 30 14 15 1 31 14 21 1 32 14 16 1 33 16 17 1 34 16 34 1 35 17 18 1 36 17 52 1 37 17 53 1 38 18 19 1 39 18 54 1 40 18 55 1 41 19 20 1 42 19 26 1 43 19 21 1 44 21 22 1 45 21 23 1 46 23 24 1 47 23 56 1 48 23 57 1 49 24 25 2 50 24 58 1 51 25 31 1 52 25 26 1 53 26 27 1 54 26 33 1 55 27 28 1 56 27 59 1 57 27 60 1 58 28 29 1 59 28 61 1 60 28 62 1 61 29 30 1 62 29 31 1 63 29 32 1 64 31 63 1 65 31 64 1 66 32 65 1 67 33 66 1 68 33 67 1 69 33 68 1 70 34 69 1 71 34 70 1 72 34 71 1 73 35 36 1 74 35 37 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 79 37 76 1 80 37 77 1 81 37 78 1 @MOLECULE ZINC13517390 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0680 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1454 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1175 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1479 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0762 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0951 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1538 8 H1 -2.0958 -0.1317 0.3735 H 1 <0> 0.0979 9 C8 -1.6189 -1.2455 -1.4141 C.3 1 <0> 0.0436 10 H2 -0.8139 -1.8777 -1.7888 H 1 <0> 0.1042 11 C9 -2.9095 -2.0414 -1.3400 C.2 1 <0> 0.3691 12 O1 -3.7686 -1.9445 -2.1921 O.2 1 <0> -0.4147 13 C10 -3.0651 -2.9339 -0.1862 C.ar 1 <0> -0.2926 14 C11 -4.0911 -3.8916 -0.1547 C.ar 1 <0> 0.2233 15 C12 -4.2230 -4.7127 0.9508 C.ar 1 <0> -0.2176 16 C13 -3.3428 -4.5888 2.0189 C.ar 1 <0> 0.2001 17 C14 -2.3223 -3.6471 1.9908 C.ar 1 <0> -0.1985 18 C15 -2.1710 -2.8170 0.8940 C.ar 1 <0> 0.2093 19 O2 -1.1673 -1.9088 0.8673 O.3 1 <0> -0.2892 20 O3 -3.4820 -5.3957 3.1007 O.3 1 <0> -0.4895 21 O4 -4.9470 -4.0105 -1.1999 O.3 1 <0> -0.4752 22 O5 -1.7903 -0.1164 -2.2730 O.3 1 <0> -0.5315 23 O6 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4991 24 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1317 25 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1342 26 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1327 27 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1310 28 H7 -5.0109 -5.4506 0.9838 H 1 <0> 0.1477 29 H8 -1.6450 -3.5621 2.8277 H 1 <0> 0.1509 30 H9 -2.9853 -6.2232 3.0406 H 1 <0> 0.4038 31 H10 -4.6555 -4.6356 -1.8777 H 1 <0> 0.4008 32 H11 -1.9983 -0.3468 -3.1888 H 1 <0> 0.3950 33 H12 3.8951 2.3001 0.8601 H 1 <0> 0.3939 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 @MOLECULE ZINC04789166 78 81 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hex-2-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -6.6268 10.2407 -2.9243 C.3 1 <0> -0.1553 2 C2 -6.8084 8.8067 -3.4260 C.3 1 <0> -0.1158 3 C3 -5.4572 8.0890 -3.4189 C.3 1 <0> -0.0518 4 H1 -4.7381 8.6625 -4.0039 H 1 <0> 0.0704 5 C4 -5.6141 6.7167 -4.0214 C.2 1 <0> -0.1544 6 C5 -5.1796 6.4802 -5.2344 C.2 1 <0> -0.1379 7 C6 -5.5445 5.1930 -5.9280 C.3 1 <0> -0.0523 8 H2 -5.9162 4.4777 -5.1943 H 1 <0> 0.0740 9 C7 -6.6308 5.4655 -6.9704 C.3 1 <0> -0.1463 10 C8 -4.3124 4.6203 -6.6165 C.3 1 <0> -0.0767 11 H3 -3.8093 5.3789 -7.2120 H 1 <0> 0.0699 12 C9 -4.7152 3.4164 -7.5093 C.3 1 <0> -0.1299 13 C10 -4.3108 2.1359 -6.7315 C.3 1 <0> -0.1174 14 C11 -3.9937 2.6530 -5.3195 C.3 1 <0> -0.0701 15 H4 -4.9623 2.8371 -4.8081 H 1 <0> 0.0650 16 C12 -3.3166 4.0057 -5.6143 C.3 1 <0> -0.0399 17 C13 -3.0526 4.7937 -4.3609 C.3 1 <0> -0.1280 18 C14 -2.7684 3.8610 -3.1703 C.3 1 <0> -0.1042 19 C15 -2.1411 2.5593 -3.6463 C.3 1 <0> -0.0703 20 H5 -1.2801 2.7813 -4.2812 H 1 <0> 0.0746 21 C16 -3.1773 1.7551 -4.4437 C.3 1 <0> -0.0675 22 H6 -3.8554 1.2656 -3.7153 H 1 <0> 0.0633 23 C17 -2.4208 0.6517 -5.1840 C.3 1 <0> -0.0783 24 C18 -1.7337 -0.1847 -4.1328 C.2 1 <0> -0.1643 25 C19 -1.4015 0.2723 -2.9648 C.2 1 <0> -0.0997 26 C20 -1.6164 1.6964 -2.5095 C.3 1 <0> -0.0107 27 C21 -2.5435 1.6890 -1.3014 C.3 1 <0> -0.0993 28 C22 -2.7913 0.2537 -0.8368 C.3 1 <0> -0.1085 29 C23 -1.4889 -0.5131 -0.6328 C.3 1 <0> 0.1121 30 H7 -1.7190 -1.5084 -0.2394 H 1 <0> 0.0501 31 C24 -0.7439 -0.6637 -1.9648 C.3 1 <0> -0.1213 32 O1 -0.6637 0.1733 0.3100 O.3 1 <0> -0.5623 33 C25 -0.2612 2.2710 -2.0803 C.3 1 <0> -0.1432 34 C26 -2.0046 3.8188 -6.3978 C.3 1 <0> -0.1493 35 C27 -4.9559 7.9597 -1.9792 C.3 1 <0> -0.0905 36 C28 -5.8940 7.0416 -1.1931 C.3 1 <0> -0.1505 37 C29 -3.5456 7.3665 -1.9815 C.3 1 <0> -0.1535 38 H8 -7.5977 10.7336 -2.8739 H 1 <0> 0.0530 39 H9 -6.1758 10.2241 -1.9321 H 1 <0> 0.0574 40 H10 -5.9777 10.7859 -3.6095 H 1 <0> 0.0523 41 H11 -7.2051 8.8244 -4.4411 H 1 <0> 0.0606 42 H12 -7.5036 8.2787 -2.7733 H 1 <0> 0.0652 43 H13 -6.0849 5.9281 -3.4531 H 1 <0> 0.1093 44 H14 -4.5599 7.2078 -5.7374 H 1 <0> 0.1051 45 H15 -6.8948 4.5345 -7.4720 H 1 <0> 0.0631 46 H16 -7.5125 5.8754 -6.4776 H 1 <0> 0.0535 47 H17 -6.2592 6.1809 -7.7040 H 1 <0> 0.0546 48 H18 -4.1862 3.4635 -8.4599 H 1 <0> 0.0607 49 H19 -5.7917 3.4269 -7.6784 H 1 <0> 0.0718 50 H20 -3.4459 1.6585 -7.1845 H 1 <0> 0.0682 51 H21 -5.1492 1.4350 -6.6955 H 1 <0> 0.0580 52 H22 -2.1700 5.4370 -4.5170 H 1 <0> 0.0508 53 H23 -3.8824 5.4523 -4.0982 H 1 <0> 0.0951 54 H24 -2.0978 4.3670 -2.4727 H 1 <0> 0.0591 55 H25 -3.7094 3.6493 -2.6545 H 1 <0> 0.0572 56 H26 -1.6765 1.0765 -5.8497 H 1 <0> 0.0741 57 H27 -3.1179 0.0286 -5.7402 H 1 <0> 0.0701 58 H28 -1.5101 -1.2120 -4.3677 H 1 <0> 0.1001 59 H29 -2.0884 2.2581 -0.4896 H 1 <0> 0.0695 60 H30 -3.4980 2.1454 -1.5662 H 1 <0> 0.0650 61 H31 -3.3391 0.2798 0.1084 H 1 <0> 0.0634 62 H32 -3.4015 -0.2627 -1.5784 H 1 <0> 0.0731 63 H33 -0.8333 -1.6960 -2.3184 H 1 <0> 0.0695 64 H34 0.3094 -0.4196 -1.8427 H 1 <0> 0.0810 65 H35 0.1706 -0.2760 0.5030 H 1 <0> 0.3753 66 H36 0.4274 2.2474 -2.9249 H 1 <0> 0.0462 67 H37 -0.3922 3.3005 -1.7470 H 1 <0> 0.0538 68 H38 0.1446 1.6736 -1.2638 H 1 <0> 0.0681 69 H39 -2.2288 3.4542 -7.4002 H 1 <0> 0.0547 70 H40 -1.4834 4.7736 -6.4667 H 1 <0> 0.0498 71 H41 -1.3726 3.0963 -5.8813 H 1 <0> 0.0607 72 H42 -4.9352 8.9442 -1.5118 H 1 <0> 0.0706 73 H43 -5.8538 6.0362 -1.6122 H 1 <0> 0.0563 74 H44 -5.5832 7.0126 -0.1488 H 1 <0> 0.0509 75 H45 -6.9134 7.4219 -1.2583 H 1 <0> 0.0561 76 H46 -3.5692 6.3749 -2.4336 H 1 <0> 0.0651 77 H47 -2.8809 8.0118 -2.5558 H 1 <0> 0.0503 78 H48 -3.1819 7.2900 -0.9568 H 1 <0> 0.0508 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 2 12 5 43 1 13 6 7 1 14 6 44 1 15 7 8 1 16 7 9 1 17 7 10 1 18 9 45 1 19 9 46 1 20 9 47 1 21 10 11 1 22 10 16 1 23 10 12 1 24 12 13 1 25 12 48 1 26 12 49 1 27 13 14 1 28 13 50 1 29 13 51 1 30 14 15 1 31 14 21 1 32 14 16 1 33 16 17 1 34 16 34 1 35 17 18 1 36 17 52 1 37 17 53 1 38 18 19 1 39 18 54 1 40 18 55 1 41 19 20 1 42 19 26 1 43 19 21 1 44 21 22 1 45 21 23 1 46 23 24 1 47 23 56 1 48 23 57 1 49 24 25 2 50 24 58 1 51 25 31 1 52 25 26 1 53 26 27 1 54 26 33 1 55 27 28 1 56 27 59 1 57 27 60 1 58 28 29 1 59 28 61 1 60 28 62 1 61 29 30 1 62 29 31 1 63 29 32 1 64 31 63 1 65 31 64 1 66 32 65 1 67 33 66 1 68 33 67 1 69 33 68 1 70 34 69 1 71 34 70 1 72 34 71 1 73 35 36 1 74 35 37 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 79 37 76 1 80 37 77 1 81 37 78 1 @MOLECULE ZINC12495053 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0908 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0613 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0992 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0786 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1881 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1078 7 H3 0.6710 4.7285 1.2704 H 1 <0> 0.0692 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0461 9 H4 0.8747 3.5063 -0.8775 H 1 <0> 0.0775 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0503 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5719 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5613 13 O3 1.3769 3.1653 2.4221 O.3 1 <0> -0.5170 14 O4 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7256 15 P1 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1190 16 O5 -2.4707 5.7596 1.5419 O.2 1 <0> -1.1867 17 O6 -3.9189 3.6626 1.7673 O.3 1 <0> -1.1842 18 O7 -3.1363 4.9078 3.8607 O.3 1 <0> -1.1650 19 O8 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5091 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5439 21 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0794 22 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0867 23 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3718 24 H8 3.2571 3.3657 -0.7761 H 1 <0> 0.3654 25 H9 2.2951 3.4628 2.4810 H 1 <0> 0.3515 26 H10 0.0142 0.1421 2.4850 H 1 <0> 0.3476 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3745 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 19 26 1 27 20 27 1 @MOLECULE ZINC13513942 53 55 0 0 0 SMALL USER_CHARGES (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid @ATOM 1 C1 -5.3537 -5.2949 -1.2293 C.ar 1 <0> -0.0175 2 C2 -4.3382 -4.3705 -1.3182 C.ar 1 <0> -0.2047 3 C3 -4.4855 -3.1143 -0.7364 C.ar 1 <0> 0.2286 4 C4 -5.6574 -2.7914 -0.0578 C.ar 1 <0> -0.2074 5 C5 -6.6786 -3.7096 0.0302 C.ar 1 <0> -0.0365 6 C6 -6.5339 -4.9717 -0.5534 C.ar 1 <0> -0.1652 7 C7 -7.6246 -5.9602 -0.4565 C.2 1 <0> 0.5577 8 O1 -7.4976 -7.0574 -0.9649 O.2 1 <0> -0.5630 9 N1 -8.7619 -5.6471 0.1954 N.am 1 <0> -0.6959 10 C8 -9.8451 -6.6288 0.2916 C.3 1 <0> 0.1043 11 H1 -9.3843 -7.6250 0.3645 H 1 <0> 0.0835 12 C9 -10.6990 -6.3269 1.5247 C.3 1 <0> -0.0840 13 C10 -9.8591 -6.5259 2.7879 C.3 1 <0> -0.1523 14 C11 -10.7002 -6.2285 4.0024 C.2 1 <0> 0.4614 15 O2 -11.8531 -5.8919 3.8712 O.co2 1 <0> -0.6396 16 O3 -10.1685 -6.3376 5.2301 O.co2 1 <0> -0.7916 17 C12 -10.7034 -6.5525 -0.9448 C.2 1 <0> 0.4647 18 O4 -10.4376 -5.7595 -1.8168 O.co2 1 <0> -0.6400 19 O5 -11.7632 -7.3655 -1.0773 O.co2 1 <0> -0.7719 20 N2 -3.4578 -2.1822 -0.8285 N.pl3 1 <0> -0.7561 21 C13 -3.6112 -0.8599 -0.2168 C.3 1 <0> 0.1257 22 C14 -2.3463 -0.0348 -0.4619 C.3 1 <0> 0.1227 23 H2 -2.2050 0.1316 -1.5400 H 1 <0> 0.0695 24 C15 -2.4466 1.2973 0.2950 C.3 1 <0> 0.1211 25 N3 -1.2132 2.0516 0.0173 N.pl3 1 <0> -0.7445 26 C16 -0.0164 1.3587 0.0095 C.2 1 <0> 0.3453 27 C17 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0486 28 C18 1.2550 -0.6611 -0.0246 C.2 1 <0> 0.5357 29 O6 1.3073 -1.8832 -0.0397 O.2 1 <0> -0.5351 30 N4 2.3848 0.0612 -0.0337 N.2 1 <0> -0.6436 31 C19 2.3510 1.3764 -0.0202 C.2 1 <0> 0.6588 32 N5 1.1691 2.0493 0.0019 N.pl3 1 <0> -0.6504 33 H3 1.1650 3.1492 0.0137 H 1 <0> 0.4299 34 N6 3.5276 2.0809 -0.0284 N.pl3 1 <0> -0.8539 35 N7 -1.1765 -0.7719 0.0273 N.pl3 1 <0> -0.7314 36 H4 -5.2391 -6.2690 -1.6814 H 1 <0> 0.1316 37 H5 -3.4262 -4.6196 -1.8403 H 1 <0> 0.1200 38 H6 -5.7668 -1.8177 0.3966 H 1 <0> 0.1194 39 H7 -7.5892 -3.4569 0.5530 H 1 <0> 0.1267 40 H8 -8.8768 -4.6545 0.6552 H 1 <0> 0.4039 41 H9 -11.0528 -5.2863 1.4798 H 1 <0> 0.0574 42 H10 -11.5630 -7.0073 1.5479 H 1 <0> 0.0834 43 H11 -9.5053 -7.5665 2.8328 H 1 <0> 0.0599 44 H12 -8.9951 -5.8455 2.7647 H 1 <0> 0.0584 45 H13 -2.5296 -2.4377 -1.3607 H 1 <0> 0.4203 46 H14 -4.4757 -0.3472 -0.6637 H 1 <0> 0.0698 47 H15 -3.7713 -0.9729 0.8656 H 1 <0> 0.0669 48 H16 -3.3275 1.8539 -0.0575 H 1 <0> 0.0939 49 H17 -2.5446 1.1002 1.3728 H 1 <0> 0.0712 50 H18 -1.2618 3.1334 -0.1759 H 1 <0> 0.4191 51 H19 3.5102 3.1807 -0.0173 H 1 <0> 0.4265 52 H20 4.4887 1.5462 -0.0461 H 1 <0> 0.4540 53 H21 -1.2839 -1.8139 0.3631 H 1 <0> 0.4420 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 40 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 43 1 25 13 44 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 45 1 32 21 22 1 33 21 46 1 34 21 47 1 35 22 23 1 36 22 35 1 37 22 24 1 38 24 25 1 39 24 48 1 40 24 49 1 41 25 26 1 42 25 50 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 35 1 47 28 29 2 48 28 30 1 49 30 31 2 50 31 32 1 51 31 34 1 52 32 33 1 53 34 51 1 54 34 52 1 55 35 53 1 @MOLECULE ZINC00901103 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0763 1.2466 0.0311 C.ar 1 <0> -0.1932 2 C2 1.0321 2.0801 0.0133 C.ar 1 <0> -0.0238 3 C3 2.3054 1.5508 -0.0233 C.ar 1 <0> -0.2186 4 C4 2.4868 0.1732 -0.0425 C.ar 1 <0> 0.2873 5 C5 1.3654 -0.6757 -0.0245 C.ar 1 <0> -0.2756 6 C6 0.0801 -0.1206 0.0125 C.ar 1 <0> -0.0187 7 C7 1.5409 -2.1316 -0.0450 C.2 1 <0> 0.4120 8 O1 2.6534 -2.6096 0.0284 O.2 1 <0> -0.5004 9 C8 0.3390 -3.0338 -0.1571 C.3 1 <0> -0.1714 10 C9 0.7957 -4.4941 -0.1563 C.3 1 <0> -0.0385 11 H1 1.5287 -4.6460 -0.9486 H 1 <0> 0.1381 12 C10 -0.3916 -5.3919 -0.3915 C.2 1 <0> 0.4908 13 O2 -0.9298 -5.4170 -1.4853 O.co2 1 <0> -0.6331 14 O3 -0.8141 -6.0931 0.5120 O.co2 1 <0> -0.6691 15 N1 1.4037 -4.8163 1.1416 N.4 1 <0> -0.6125 16 N2 3.7660 -0.3615 -0.0797 N.pl3 1 <0> -0.8521 17 H2 -1.0681 1.6730 0.0643 H 1 <0> 0.1298 18 H3 0.8974 3.1516 0.0277 H 1 <0> 0.1300 19 H4 3.1624 2.2079 -0.0373 H 1 <0> 0.1293 20 H5 -0.7869 -0.7644 0.0265 H 1 <0> 0.1338 21 H6 -0.3257 -2.8606 0.6892 H 1 <0> 0.1190 22 H7 -0.1909 -2.8194 -1.0852 H 1 <0> 0.1467 23 H8 1.7049 -5.7793 1.1421 H 1 <0> 0.4327 24 H9 2.1987 -4.2152 1.2990 H 1 <0> 0.4176 25 H10 4.5339 0.2240 -0.1724 H 1 <0> 0.3985 26 H11 3.8929 -1.3208 -0.0131 H 1 <0> 0.4136 27 H12 0.7252 -4.6757 1.8750 H 1 <0> 0.4278 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 21 1 17 9 22 1 18 10 11 1 19 10 12 1 20 10 15 1 21 12 13 2 22 12 14 1 23 15 23 1 24 15 24 1 25 15 27 1 26 16 25 1 27 16 26 1 @MOLECULE ZINC00901160 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0986 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1307 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0647 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0786 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1273 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0610 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0645 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> 0.0283 9 H1 -0.9475 -1.5252 -1.9788 H 1 <0> 0.0789 10 C9 -2.9739 -1.8997 -1.4243 C.2 1 <0> 0.4901 11 O1 -4.0361 -1.4603 -1.8308 O.co2 1 <0> -0.6767 12 O2 -2.9053 -3.0456 -1.0135 O.co2 1 <0> -0.6864 13 O3 -2.0503 0.2200 -2.0588 O.3 1 <0> -0.3236 14 C10 -1.8592 0.2957 -3.3923 C.2 1 <0> 0.4964 15 O4 -1.4451 -0.6713 -4.0033 O.2 1 <0> -0.5166 16 C11 -2.1410 1.5022 -4.0815 C.2 1 <0> -0.1657 17 C12 -1.9496 1.5780 -5.4167 C.2 1 <0> -0.0271 18 C13 -2.2418 2.8286 -6.1311 C.ar 1 <0> -0.0568 19 C14 -2.7129 3.9443 -5.4293 C.ar 1 <0> -0.0918 20 C15 -2.9859 5.1151 -6.1013 C.ar 1 <0> -0.1301 21 C16 -2.7951 5.1925 -7.4747 C.ar 1 <0> 0.0861 22 C17 -2.3260 4.0854 -8.1810 C.ar 1 <0> 0.0775 23 C18 -2.0442 2.9093 -7.5146 C.ar 1 <0> -0.1068 24 O5 -2.1406 4.1658 -9.5259 O.3 1 <0> -0.4868 25 O6 -3.0665 6.3496 -8.1319 O.3 1 <0> -0.4877 26 O7 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4885 27 O8 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4897 28 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1335 29 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1302 30 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1349 31 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.0993 32 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.0831 33 H7 -2.5086 2.3607 -3.5391 H 1 <0> 0.1389 34 H8 -1.5820 0.7195 -5.9591 H 1 <0> 0.1411 35 H9 -2.8626 3.8869 -4.3612 H 1 <0> 0.1403 36 H10 -3.3497 5.9752 -5.5589 H 1 <0> 0.1376 37 H11 -1.6767 2.0526 -8.0599 H 1 <0> 0.1404 38 H12 -1.2557 4.4579 -9.7842 H 1 <0> 0.3864 39 H13 -2.3139 6.9539 -8.1915 H 1 <0> 0.3869 40 H14 3.9367 -0.8389 0.8430 H 1 <0> 0.3825 41 H15 3.8938 2.3101 0.8602 H 1 <0> 0.3806 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 14 1 22 14 15 2 23 14 16 1 24 16 17 2 25 16 33 1 26 17 18 1 27 17 34 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 35 1 32 20 21 ar 33 20 36 1 34 21 22 ar 35 21 25 1 36 22 23 ar 37 22 24 1 38 23 37 1 39 24 38 1 40 25 39 1 41 26 40 1 42 27 41 1 @MOLECULE ZINC13513943 53 55 0 0 0 SMALL USER_CHARGES (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid @ATOM 1 C1 -1.6433 5.1588 2.8196 C.ar 1 <0> -0.0175 2 C2 -1.4997 3.8096 2.5904 C.ar 1 <0> -0.2048 3 C3 -0.8478 3.3622 1.4445 C.ar 1 <0> 0.2286 4 C4 -0.3343 4.2777 0.5300 C.ar 1 <0> -0.2074 5 C5 -0.4797 5.6282 0.7507 C.ar 1 <0> -0.0365 6 C6 -1.1337 6.0806 1.9004 C.ar 1 <0> -0.1652 7 C7 -1.2855 7.5277 2.1433 C.2 1 <0> 0.5577 8 O1 -1.8543 7.9198 3.1439 O.2 1 <0> -0.5630 9 N1 -0.7937 8.4152 1.2562 N.am 1 <0> -0.6959 10 C8 -0.9445 9.8523 1.4974 C.3 1 <0> 0.1043 11 H1 -0.8815 10.0147 2.5835 H 1 <0> 0.0834 12 C9 0.1624 10.6115 0.7631 C.3 1 <0> -0.0841 13 C10 1.5200 10.2405 1.3633 C.3 1 <0> -0.1521 14 C11 2.6103 10.9884 0.6400 C.2 1 <0> 0.4614 15 O2 2.3302 11.7409 -0.2629 O.co2 1 <0> -0.6393 16 O3 3.8925 10.8185 0.9988 O.co2 1 <0> -0.7919 17 C12 -2.2882 10.3085 0.9903 C.2 1 <0> 0.4644 18 O4 -3.0426 9.5147 0.4797 O.co2 1 <0> -0.6394 19 O5 -2.6471 11.5968 1.1058 O.co2 1 <0> -0.7721 20 N2 -0.7044 1.9982 1.2158 N.pl3 1 <0> -0.7562 21 C13 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1257 22 C14 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1226 23 H2 0.5788 -0.3802 0.8599 H 1 <0> 0.0697 24 C15 0.5938 -0.5031 -1.3240 C.3 1 <0> 0.1211 25 N3 0.6008 -1.9745 -1.2722 N.pl3 1 <0> -0.7445 26 C16 -0.5027 -2.6101 -0.7330 C.2 1 <0> 0.3452 27 C17 -1.4493 -1.9073 -0.0493 C.2 1 <0> -0.0487 28 C18 -2.5509 -2.6110 0.4927 C.2 1 <0> 0.5358 29 O6 -3.4144 -2.0119 1.1186 O.2 1 <0> -0.5351 30 N4 -2.6441 -3.9373 0.3177 N.2 1 <0> -0.6438 31 C19 -1.7256 -4.6011 -0.3505 C.2 1 <0> 0.6589 32 N5 -0.6484 -3.9658 -0.8854 N.pl3 1 <0> -0.6504 33 H3 0.1068 -4.5411 -1.4410 H 1 <0> 0.4300 34 N6 -1.8567 -5.9568 -0.5108 N.pl3 1 <0> -0.8539 35 N7 -1.3666 -0.5147 0.1328 N.pl3 1 <0> -0.7315 36 H4 -2.1494 5.5053 3.7086 H 1 <0> 0.1316 37 H5 -1.8929 3.0970 3.3004 H 1 <0> 0.1200 38 H6 0.1751 3.9276 -0.3557 H 1 <0> 0.1194 39 H7 -0.0853 6.3378 0.0385 H 1 <0> 0.1267 40 H8 -0.2791 8.0605 0.3510 H 1 <0> 0.4039 41 H9 0.1469 10.3417 -0.3032 H 1 <0> 0.0575 42 H10 -0.0023 11.6938 0.8699 H 1 <0> 0.0834 43 H11 1.5355 10.5102 2.4296 H 1 <0> 0.0598 44 H12 1.6847 9.1582 1.2565 H 1 <0> 0.0583 45 H13 -1.1057 1.2738 1.9398 H 1 <0> 0.4203 46 H14 -0.5508 1.8902 -0.8807 H 1 <0> 0.0664 47 H15 1.0132 1.9066 0.0025 H 1 <0> 0.0703 48 H16 -0.0279 -0.1486 -2.1594 H 1 <0> 0.0709 49 H17 1.6169 -0.1153 -1.4380 H 1 <0> 0.0942 50 H18 1.4666 -2.5342 -1.6557 H 1 <0> 0.4193 51 H19 -1.0942 -6.5210 -1.0678 H 1 <0> 0.4265 52 H20 -2.7243 -6.4799 -0.0824 H 1 <0> 0.4540 53 H21 -2.1932 0.1773 0.3514 H 1 <0> 0.4420 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 40 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 43 1 25 13 44 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 45 1 32 21 22 1 33 21 46 1 34 21 47 1 35 22 23 1 36 22 35 1 37 22 24 1 38 24 25 1 39 24 48 1 40 24 49 1 41 25 26 1 42 25 50 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 35 1 47 28 29 2 48 28 30 1 49 30 31 2 50 31 32 1 51 31 34 1 52 32 33 1 53 34 51 1 54 34 52 1 55 35 53 1 @MOLECULE ZINC08860478 116 115 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1940 2.8042 0.4397 C.3 1 <0> -0.1544 2 C2 0.3171 1.2915 0.6333 C.3 1 <0> -0.1261 3 C3 0.8233 0.6513 -0.6609 C.3 1 <0> -0.1214 4 C4 0.9463 -0.8614 -0.4673 C.3 1 <0> -0.1210 5 C5 1.4525 -1.5017 -1.7614 C.3 1 <0> -0.1206 6 C6 1.5756 -3.0144 -1.5678 C.3 1 <0> -0.1205 7 C7 2.0817 -3.6547 -2.8620 C.3 1 <0> -0.1139 8 C8 2.2048 -5.1674 -2.6684 C.3 1 <0> -0.1017 9 C9 2.7033 -5.7980 -3.9431 C.2 1 <0> -0.1601 10 C10 3.7457 -6.5911 -3.9174 C.2 1 <0> -0.1599 11 C11 4.3425 -7.0086 -2.5982 C.3 1 <0> -0.1019 12 C12 4.4304 -8.5350 -2.5385 C.3 1 <0> -0.1141 13 C13 5.0363 -8.9589 -1.1991 C.3 1 <0> -0.1201 14 C14 5.1243 -10.4852 -1.1394 C.3 1 <0> -0.1204 15 C15 5.7302 -10.9092 0.2000 C.3 1 <0> -0.1193 16 C16 5.8181 -12.4355 0.2597 C.3 1 <0> -0.1103 17 C17 6.4240 -12.8595 1.5991 C.3 1 <0> -0.1103 18 C18 6.5106 -14.3628 1.6578 C.2 1 <0> 0.4563 19 O1 6.1271 -15.0270 0.7242 O.2 1 <0> -0.5155 20 O2 7.0139 -14.9640 2.7474 O.3 1 <0> -0.3127 21 C19 7.0660 -16.3920 2.7346 C.3 1 <0> 0.0732 22 C20 7.6647 -16.8923 4.0507 C.3 1 <0> 0.0907 23 H1 7.6229 -17.9811 4.0782 H 1 <0> 0.1168 24 C21 6.8658 -16.3214 5.2240 C.3 1 <0> 0.0605 25 O3 6.8229 -14.8967 5.1228 O.3 1 <0> -0.5422 26 O4 9.0250 -16.4652 4.1480 O.3 1 <0> -0.3312 27 C22 9.8635 -17.2542 4.8379 C.2 1 <0> 0.4587 28 O5 9.4562 -18.2736 5.3426 O.2 1 <0> -0.5084 29 C23 11.3131 -16.8684 4.9831 C.3 1 <0> -0.1135 30 C24 12.0432 -17.9301 5.8082 C.3 1 <0> -0.1099 31 C25 13.5148 -17.5385 5.9556 C.3 1 <0> -0.1199 32 C26 14.2449 -18.6001 6.7807 C.3 1 <0> -0.1202 33 C27 15.7166 -18.2085 6.9281 C.3 1 <0> -0.1203 34 C28 16.4467 -19.2702 7.7532 C.3 1 <0> -0.1143 35 C29 17.9183 -18.8785 7.9006 C.3 1 <0> -0.1017 36 C30 18.6374 -19.9242 8.7133 C.2 1 <0> -0.1601 37 C31 19.7349 -20.4714 8.2527 C.2 1 <0> -0.1598 38 C32 20.3719 -19.9390 6.9950 C.3 1 <0> -0.1020 39 C33 21.8402 -19.6066 7.2682 C.3 1 <0> -0.1137 40 C34 22.4869 -19.0660 5.9913 C.3 1 <0> -0.1205 41 C35 23.9551 -18.7337 6.2646 C.3 1 <0> -0.1206 42 C36 24.6019 -18.1931 4.9877 C.3 1 <0> -0.1210 43 C37 26.0701 -17.8607 5.2609 C.3 1 <0> -0.1214 44 C38 26.7168 -17.3201 3.9840 C.3 1 <0> -0.1261 45 C39 28.1851 -16.9878 4.2573 C.3 1 <0> -0.1544 46 H2 1.1699 3.2187 0.1867 H 1 <0> 0.0533 47 H3 -0.5089 3.0112 -0.3672 H 1 <0> 0.0533 48 H4 -0.1666 3.2604 1.3617 H 1 <0> 0.0534 49 H5 1.0201 1.0845 1.4402 H 1 <0> 0.0602 50 H6 -0.6587 0.8770 0.8863 H 1 <0> 0.0602 51 H7 0.1203 0.8583 -1.4678 H 1 <0> 0.0605 52 H8 1.7991 1.0658 -0.9138 H 1 <0> 0.0606 53 H9 1.6493 -1.0685 0.3396 H 1 <0> 0.0606 54 H10 -0.0295 -1.2760 -0.2143 H 1 <0> 0.0606 55 H11 0.7495 -1.2947 -2.5683 H 1 <0> 0.0606 56 H12 2.4283 -1.0872 -2.0144 H 1 <0> 0.0607 57 H13 2.2785 -3.2214 -0.7609 H 1 <0> 0.0608 58 H14 0.5997 -3.4289 -1.3148 H 1 <0> 0.0610 59 H15 1.3788 -3.4476 -3.6689 H 1 <0> 0.0611 60 H16 3.0576 -3.2401 -3.1150 H 1 <0> 0.0615 61 H17 2.9078 -5.3744 -1.8615 H 1 <0> 0.0759 62 H18 1.2290 -5.5819 -2.4154 H 1 <0> 0.0678 63 H19 2.2013 -5.5961 -4.8777 H 1 <0> 0.1071 64 H20 4.1773 -6.9456 -4.8418 H 1 <0> 0.1072 65 H21 5.3412 -6.5831 -2.5002 H 1 <0> 0.0678 66 H22 3.7128 -6.6489 -1.7844 H 1 <0> 0.0758 67 H23 3.4317 -8.9605 -2.6365 H 1 <0> 0.0618 68 H24 5.0601 -8.8947 -3.3522 H 1 <0> 0.0615 69 H25 6.0350 -8.5333 -1.1011 H 1 <0> 0.0618 70 H26 4.4067 -8.5992 -0.3853 H 1 <0> 0.0614 71 H27 4.1256 -10.9108 -1.2374 H 1 <0> 0.0624 72 H28 5.7539 -10.8450 -1.9532 H 1 <0> 0.0626 73 H29 6.7289 -10.4836 0.2979 H 1 <0> 0.0647 74 H30 5.1005 -10.5494 1.0137 H 1 <0> 0.0644 75 H31 4.8194 -12.8611 0.1617 H 1 <0> 0.0708 76 H32 6.4478 -12.7952 -0.5541 H 1 <0> 0.0710 77 H33 7.4227 -12.4339 1.6970 H 1 <0> 0.1052 78 H34 5.7944 -12.4997 2.4128 H 1 <0> 0.1056 79 H35 6.0584 -16.7913 2.6188 H 1 <0> 0.0873 80 H36 7.6868 -16.7255 1.9030 H 1 <0> 0.0764 81 H37 5.8509 -16.7182 5.1998 H 1 <0> 0.0623 82 H38 7.3443 -16.6048 6.1615 H 1 <0> 0.0534 83 H39 6.3311 -14.4663 5.8356 H 1 <0> 0.3747 84 H40 11.7706 -16.7970 3.9964 H 1 <0> 0.1068 85 H41 11.3838 -15.9045 5.4871 H 1 <0> 0.1078 86 H42 11.5856 -18.0015 6.7949 H 1 <0> 0.0719 87 H43 11.9724 -18.8940 5.3043 H 1 <0> 0.0721 88 H44 13.9724 -17.4670 4.9689 H 1 <0> 0.0650 89 H45 13.5856 -16.5745 6.4596 H 1 <0> 0.0651 90 H46 13.7874 -18.6716 7.7674 H 1 <0> 0.0627 91 H47 14.1742 -19.5640 6.2768 H 1 <0> 0.0627 92 H48 16.1741 -18.1371 5.9414 H 1 <0> 0.0616 93 H49 15.7873 -17.2446 7.4321 H 1 <0> 0.0619 94 H50 15.9891 -19.3416 8.7399 H 1 <0> 0.0615 95 H51 16.3759 -20.2341 7.2492 H 1 <0> 0.0619 96 H52 18.3759 -18.8071 6.9139 H 1 <0> 0.0759 97 H53 17.9891 -17.9146 8.4046 H 1 <0> 0.0679 98 H54 18.2480 -20.2225 9.6755 H 1 <0> 0.1072 99 H55 20.1832 -21.3041 8.7742 H 1 <0> 0.1071 100 H56 20.3100 -20.6921 6.2094 H 1 <0> 0.0677 101 H57 19.8486 -19.0376 6.6761 H 1 <0> 0.0759 102 H58 21.9021 -18.8535 8.0538 H 1 <0> 0.0615 103 H59 22.3635 -20.5080 7.5870 H 1 <0> 0.0611 104 H60 22.4250 -19.8192 5.2058 H 1 <0> 0.0611 105 H61 21.9635 -18.1646 5.6725 H 1 <0> 0.0608 106 H62 24.0171 -17.9805 7.0501 H 1 <0> 0.0607 107 H63 24.4785 -19.6351 6.5834 H 1 <0> 0.0607 108 H64 24.5399 -18.9462 4.2021 H 1 <0> 0.0606 109 H65 24.0785 -17.2917 4.6689 H 1 <0> 0.0606 110 H66 26.1320 -17.1076 6.0465 H 1 <0> 0.0606 111 H67 26.5935 -18.7621 5.5797 H 1 <0> 0.0605 112 H68 26.6549 -18.0733 3.1985 H 1 <0> 0.0602 113 H69 26.1935 -16.4187 3.6652 H 1 <0> 0.0603 114 H70 28.6458 -16.6026 3.3476 H 1 <0> 0.0534 115 H71 28.2470 -16.2346 5.0428 H 1 <0> 0.0533 116 H72 28.7084 -17.8892 4.5761 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 49 1 7 2 50 1 8 3 4 1 9 3 51 1 10 3 52 1 11 4 5 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 56 1 17 6 7 1 18 6 57 1 19 6 58 1 20 7 8 1 21 7 59 1 22 7 60 1 23 8 9 1 24 8 61 1 25 8 62 1 26 9 10 2 27 9 63 1 28 10 11 1 29 10 64 1 30 11 12 1 31 11 65 1 32 11 66 1 33 12 13 1 34 12 67 1 35 12 68 1 36 13 14 1 37 13 69 1 38 13 70 1 39 14 15 1 40 14 71 1 41 14 72 1 42 15 16 1 43 15 73 1 44 15 74 1 45 16 17 1 46 16 75 1 47 16 76 1 48 17 18 1 49 17 77 1 50 17 78 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 79 1 56 21 80 1 57 22 23 1 58 22 24 1 59 22 26 1 60 24 25 1 61 24 81 1 62 24 82 1 63 25 83 1 64 26 27 1 65 27 28 2 66 27 29 1 67 29 30 1 68 29 84 1 69 29 85 1 70 30 31 1 71 30 86 1 72 30 87 1 73 31 32 1 74 31 88 1 75 31 89 1 76 32 33 1 77 32 90 1 78 32 91 1 79 33 34 1 80 33 92 1 81 33 93 1 82 34 35 1 83 34 94 1 84 34 95 1 85 35 36 1 86 35 96 1 87 35 97 1 88 36 37 2 89 36 98 1 90 37 38 1 91 37 99 1 92 38 39 1 93 38 100 1 94 38 101 1 95 39 40 1 96 39 102 1 97 39 103 1 98 40 41 1 99 40 104 1 100 40 105 1 101 41 42 1 102 41 106 1 103 41 107 1 104 42 43 1 105 42 108 1 106 42 109 1 107 43 44 1 108 43 110 1 109 43 111 1 110 44 45 1 111 44 112 1 112 44 113 1 113 45 114 1 114 45 115 1 115 45 116 1 @MOLECULE ZINC00901228 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0188 1.5384 0.0105 C.3 1 <0> -0.1238 2 C2 1.4774 1.9387 -0.0016 C.3 1 <0> -0.1259 3 C3 2.1065 0.8811 -0.9423 C.3 1 <0> -0.1201 4 C4 1.3534 -0.4220 -0.6038 C.3 1 <0> 0.0961 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1602 6 O1 1.1415 -1.1876 -1.7916 O.3 1 <0> -0.5679 7 H1 -0.5054 1.9084 0.9130 H 1 <0> 0.0669 8 H2 -0.5225 1.9180 -0.8785 H 1 <0> 0.0678 9 H3 1.6056 2.9420 -0.4079 H 1 <0> 0.0720 10 H4 1.9042 1.8684 0.9989 H 1 <0> 0.0694 11 H5 1.9461 1.1545 -1.9852 H 1 <0> 0.0780 12 H6 3.1710 0.7713 -0.7351 H 1 <0> 0.0714 13 H7 1.9228 -1.0050 0.1201 H 1 <0> 0.0578 14 H8 -0.0844 -0.3843 1.0199 H 1 <0> 0.0680 15 H9 -0.8154 -0.3852 -0.6101 H 1 <0> 0.0728 16 H10 0.6719 -2.0200 -1.6445 H 1 <0> 0.3776 @BOND 1 1 5 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 11 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 @MOLECULE ZINC00901155 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0874 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1025 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0904 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0901 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0817 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0853 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0811 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0620 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0920 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2281 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1043 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3703 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.5691 14 O3 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5536 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5626 16 O5 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5503 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5691 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0672 20 H8 2.3653 -2.0531 0.1857 H 1 <0> 0.3882 21 H9 -0.2092 -4.2863 2.0604 H 1 <0> 0.3857 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3936 23 H11 -3.1339 -0.3252 0.9618 H 1 <0> 0.3880 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC02566007 20 20 0 0 0 SMALL USER_CHARGES 3,5-dihydroxy-4-methoxy-benzoic acid @ATOM 1 C1 2.8710 4.2066 -1.2770 C.3 1 <0> 0.0350 2 O1 2.3248 3.8695 -0.0003 O.3 1 <0> -0.3196 3 C2 1.1563 3.1760 0.0071 C.ar 1 <0> 0.0368 4 C3 1.1744 1.7837 0.0004 C.ar 1 <0> 0.0822 5 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1043 6 C5 -1.2319 1.7588 0.0174 C.ar 1 <0> -0.0855 7 C6 -1.2471 3.1562 0.0295 C.ar 1 <0> -0.0950 8 C7 -0.0571 3.8590 0.0219 C.ar 1 <0> 0.0816 9 O2 -0.0712 5.2190 0.0284 O.3 1 <0> -0.4856 10 C8 -2.5002 1.0061 0.0198 C.2 1 <0> 0.4905 11 O3 -2.4857 -0.2088 0.0136 O.co2 1 <0> -0.6244 12 O4 2.3613 1.1198 -0.0140 O.3 1 <0> -0.4858 13 H1 3.0683 3.2944 -1.8402 H 1 <0> 0.0404 14 H2 2.1599 4.8251 -1.8247 H 1 <0> 0.0406 15 H3 3.8016 4.7574 -1.1401 H 1 <0> 0.0914 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1425 17 H5 -2.1879 3.6865 0.0405 H 1 <0> 0.1463 18 H6 -0.0837 5.6164 -0.8531 H 1 <0> 0.3800 19 H7 2.6963 0.9322 -0.9015 H 1 <0> 0.3798 20 O5 -3.6751 1.6658 0.0290 O.co2 1 <0> -0.7468 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 ar 13 6 10 1 14 7 8 ar 15 7 17 1 16 8 9 1 17 9 18 1 18 10 11 2 19 10 20 1 20 12 19 1 @MOLECULE ZINC04532783 18 18 0 0 0 SMALL USER_CHARGES (Z)-3-phenylprop-2-enoic acid @ATOM 1 C1 -3.9730 2.3602 0.8778 C.ar 1 <0> -0.1284 2 C2 -3.6568 1.0155 0.9639 C.ar 1 <0> -0.1367 3 C3 -2.3736 0.5869 0.6975 C.ar 1 <0> -0.0281 4 C4 -1.3905 1.5150 0.3395 C.ar 1 <0> -0.0249 5 C5 -1.7166 2.8727 0.2604 C.ar 1 <0> -0.1202 6 C6 -3.0058 3.2848 0.5237 C.ar 1 <0> -0.1406 7 C7 -0.0184 1.0659 0.0535 C.2 1 <0> -0.1204 8 C8 0.1892 -0.0043 -0.7412 C.2 1 <0> -0.1618 9 C9 -0.9186 -0.5699 -1.5103 C.2 1 <0> 0.4679 10 O1 -1.9940 -0.0023 -1.5348 O.co2 1 <0> -0.6144 11 H1 -4.9799 2.6897 1.0876 H 1 <0> 0.1085 12 H2 -4.4170 0.3001 1.2408 H 1 <0> 0.1111 13 H3 -2.1284 -0.4627 0.7648 H 1 <0> 0.1110 14 H4 -0.9618 3.5959 -0.0111 H 1 <0> 0.1110 15 H5 -3.2605 4.3322 0.4580 H 1 <0> 0.1096 16 H6 0.8221 1.5904 0.4835 H 1 <0> 0.1134 17 H7 1.1736 -0.4434 -0.8095 H 1 <0> 0.1086 18 O2 -0.7477 -1.7211 -2.1925 O.co2 1 <0> -0.7658 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC08143774 75 78 0 0 0 SMALL USER_CHARGES 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid @ATOM 1 C1 6.4661 1.7462 -1.6228 C.3 1 <0> -0.1547 2 C2 5.6789 0.4655 -1.9075 C.3 1 <0> -0.0880 3 H1 5.7176 -0.1864 -1.0347 H 1 <0> 0.0753 4 C3 6.2937 -0.2544 -3.1094 C.3 1 <0> -0.0984 5 C4 7.7083 -0.7187 -2.7570 C.3 1 <0> -0.1405 6 C5 8.3138 -1.4278 -3.9408 C.2 1 <0> 0.5014 7 O1 7.6767 -1.5499 -4.9656 O.2 1 <0> -0.5590 8 N1 9.5634 -1.9264 -3.8609 N.am 1 <0> -0.7080 9 C6 10.1521 -2.6158 -5.0117 C.3 1 <0> 0.0758 10 C7 11.5454 -3.0731 -4.6646 C.2 1 <0> 0.4589 11 O2 12.0001 -2.8464 -3.5683 O.co2 1 <0> -0.6366 12 C8 4.2226 0.8197 -2.2153 C.3 1 <0> -0.0662 13 H2 4.1720 1.5255 -3.0443 H 1 <0> 0.0780 14 C9 3.4180 -0.4609 -2.5506 C.3 1 <0> -0.1199 15 C10 2.2430 -0.5180 -1.5365 C.3 1 <0> -0.1173 16 C11 2.0726 0.9488 -1.1260 C.3 1 <0> -0.0708 17 H3 1.5722 1.5187 -1.9089 H 1 <0> 0.0952 18 C12 3.5490 1.4068 -0.9795 C.3 1 <0> -0.0502 19 C13 3.5459 2.9183 -0.8625 C.3 1 <0> 0.1181 20 H4 4.5701 3.2896 -0.8267 H 1 <0> 0.0571 21 C14 2.8143 3.2743 0.4428 C.3 1 <0> -0.1526 22 C15 1.4005 2.7036 0.4605 C.3 1 <0> -0.0604 23 H5 0.8144 3.1889 -0.3199 H 1 <0> 0.0916 24 C16 1.3994 1.1871 0.2125 C.3 1 <0> -0.0672 25 H6 1.9498 0.6702 0.9986 H 1 <0> 0.0872 26 C17 -0.0452 0.6862 0.1785 C.3 1 <0> 0.1108 27 H7 -0.0531 -0.3884 -0.0041 H 1 <0> 0.0533 28 C18 -0.7182 0.9804 1.5209 C.3 1 <0> -0.1501 29 C19 -0.7085 2.4884 1.7789 C.3 1 <0> -0.0625 30 H8 -1.1854 2.6973 2.7365 H 1 <0> 0.0615 31 C20 0.7365 2.9921 1.8076 C.3 1 <0> -0.0516 32 C21 0.7471 4.4997 2.0689 C.3 1 <0> -0.1069 33 C22 -0.0199 5.2133 0.9506 C.3 1 <0> -0.1522 34 C23 -1.4643 4.7096 0.9187 C.3 1 <0> 0.1061 35 H9 -1.9429 4.9179 1.8756 H 1 <0> 0.0417 36 C24 -1.4730 3.2015 0.6617 C.3 1 <0> -0.1381 37 O3 -2.1778 5.3749 -0.1255 O.3 1 <0> -0.5675 38 C25 1.5051 2.2756 2.9198 C.3 1 <0> -0.1502 39 O4 -0.7560 1.3523 -0.8670 O.3 1 <0> -0.5470 40 O5 2.8585 3.4908 -1.9768 O.3 1 <0> -0.5544 41 C26 4.1581 0.7926 0.2825 C.3 1 <0> -0.1557 42 H10 6.3859 2.4193 -2.4764 H 1 <0> 0.0539 43 H11 6.0593 2.2333 -0.7365 H 1 <0> 0.0560 44 H12 7.5138 1.4984 -1.4526 H 1 <0> 0.0561 45 H13 5.6814 -1.1185 -3.3675 H 1 <0> 0.0716 46 H14 6.3361 0.4275 -3.9587 H 1 <0> 0.0671 47 H15 8.3205 0.1454 -2.4989 H 1 <0> 0.0904 48 H16 7.6659 -1.4007 -1.9077 H 1 <0> 0.0880 49 H17 10.0730 -1.8288 -3.0413 H 1 <0> 0.4065 50 H18 9.5398 -3.4798 -5.2698 H 1 <0> 0.0715 51 H19 10.1945 -1.9338 -5.8610 H 1 <0> 0.0715 52 H20 3.0316 -0.4042 -3.5682 H 1 <0> 0.0619 53 H21 4.0516 -1.3408 -2.4390 H 1 <0> 0.0670 54 H22 2.5066 -1.1315 -0.6750 H 1 <0> 0.0610 55 H23 1.3381 -0.8921 -2.0154 H 1 <0> 0.0598 56 H24 3.3730 2.8695 1.2866 H 1 <0> 0.0742 57 H25 2.7613 4.3589 0.5376 H 1 <0> 0.0610 58 H26 -1.7476 0.6227 1.4971 H 1 <0> 0.0628 59 H27 -0.1758 0.4721 2.3181 H 1 <0> 0.0743 60 H28 0.2685 4.7061 3.0261 H 1 <0> 0.0583 61 H29 1.7765 4.8572 2.0925 H 1 <0> 0.0672 62 H30 0.4584 5.0060 -0.0067 H 1 <0> 0.0769 63 H31 -0.0137 6.2876 1.1348 H 1 <0> 0.0570 64 H32 -0.9951 2.9934 -0.2956 H 1 <0> 0.1307 65 H33 -2.5020 2.8427 0.6394 H 1 <0> 0.0554 66 H34 -2.2129 6.3363 -0.0273 H 1 <0> 0.3731 67 H35 2.5346 2.6332 2.9385 H 1 <0> 0.0574 68 H36 1.0314 2.4815 3.8796 H 1 <0> 0.0510 69 H37 1.4968 1.2017 2.7335 H 1 <0> 0.0610 70 H38 -1.6814 1.0833 -0.9469 H 1 <0> 0.3720 71 H39 2.8211 4.4570 -1.9618 H 1 <0> 0.3704 72 H40 4.1221 -0.2945 0.2113 H 1 <0> 0.0631 73 H41 5.1944 1.1161 0.3803 H 1 <0> 0.0633 74 H42 3.5919 1.1185 1.1550 H 1 <0> 0.0607 75 O6 12.2814 -3.7322 -5.5732 O.co2 1 <0> -0.7579 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 45 1 10 4 46 1 11 5 6 1 12 5 47 1 13 5 48 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 49 1 18 9 10 1 19 9 50 1 20 9 51 1 21 10 11 2 22 10 75 1 23 12 13 1 24 12 18 1 25 12 14 1 26 14 15 1 27 14 52 1 28 14 53 1 29 15 16 1 30 15 54 1 31 15 55 1 32 16 17 1 33 16 24 1 34 16 18 1 35 18 19 1 36 18 41 1 37 19 20 1 38 19 21 1 39 19 40 1 40 21 22 1 41 21 56 1 42 21 57 1 43 22 23 1 44 22 31 1 45 22 24 1 46 24 25 1 47 24 26 1 48 26 27 1 49 26 28 1 50 26 39 1 51 28 29 1 52 28 58 1 53 28 59 1 54 29 30 1 55 29 36 1 56 29 31 1 57 31 32 1 58 31 38 1 59 32 33 1 60 32 60 1 61 32 61 1 62 33 34 1 63 33 62 1 64 33 63 1 65 34 35 1 66 34 36 1 67 34 37 1 68 36 64 1 69 36 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 40 71 1 76 41 72 1 77 41 73 1 78 41 74 1 @MOLECULE ZINC12502867 20 19 0 0 0 SMALL USER_CHARGES 3-(formyl-hydroxy-amino)propylphosphonic acid @ATOM 1 C1 3.1165 0.7148 1.3696 C.3 1 <0> -0.1245 2 C2 2.4713 0.7114 -0.0177 C.3 1 <0> 0.1345 3 N1 1.2746 1.5563 -0.0018 N.am 1 <0> -0.4668 4 C3 1.3972 2.8985 0.0043 C.2 1 <0> 0.4747 5 O1 0.4065 3.5979 0.0175 O.2 1 <0> -0.5673 6 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.3648 7 C4 4.3663 -0.1675 1.3529 C.3 1 <0> -0.7315 8 P1 5.1351 -0.1635 3.0059 P.3 1 <0> 2.2797 9 O3 4.1351 -0.5758 4.0160 O.2 1 <0> -1.0879 10 O4 6.3728 -1.1930 3.0246 O.3 1 <0> -1.1190 11 O5 5.6642 1.3181 3.3480 O.3 1 <0> -0.9389 12 H1 3.3972 1.7432 1.6409 H 1 <0> 0.0646 13 H2 2.4010 0.3232 2.1077 H 1 <0> 0.0848 14 H3 3.1868 1.1029 -0.7558 H 1 <0> 0.0875 15 H4 2.1905 -0.3170 -0.2890 H 1 <0> 0.0921 16 H5 2.3959 3.3596 -0.0027 H 1 <0> 0.1509 17 H6 -0.9096 1.5972 0.0192 H 1 <0> 0.4249 18 H7 4.0855 -1.1959 1.0816 H 1 <0> 0.0896 19 H8 5.0818 0.2241 0.6148 H 1 <0> 0.0722 20 H9 6.1604 1.5166 4.3095 H 1 <0> 0.4451 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 am 9 3 6 1 10 4 5 2 11 4 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 2 17 8 10 1 18 8 11 1 19 11 20 1 @MOLECULE ZINC05134856 17 17 0 0 0 SMALL USER_CHARGES 3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid @ATOM 1 C1 -2.6229 1.4171 1.0387 C.3 1 <0> -0.0730 2 C2 -2.9024 2.2384 -0.2215 C.3 1 <0> 0.0441 3 H1 -2.9178 3.2957 0.0430 H 1 <0> 0.0987 4 N1 -1.9099 2.0284 -1.2501 N.2 1 <0> -0.4535 5 C3 -0.7465 1.5871 -1.2040 C.2 1 <0> 0.1387 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0555 7 S1 -0.8733 1.6772 1.4994 S.3 1 <0> -0.3245 8 C5 -0.0029 1.5528 -2.4860 C.2 1 <0> 0.5023 9 O1 1.1364 1.1353 -2.5158 O.co2 1 <0> -0.6477 10 C6 -4.2551 1.8544 -0.7636 C.2 1 <0> 0.4848 11 O2 -4.3363 1.1286 -1.7261 O.co2 1 <0> -0.6055 12 H2 -3.2710 1.7517 1.8487 H 1 <0> 0.1104 13 H3 -2.7992 0.3605 0.8374 H 1 <0> 0.0793 14 H4 0.0033 0.0860 -0.0019 H 1 <0> 0.0840 15 H5 1.0090 1.4656 0.0003 H 1 <0> 0.1198 16 O3 -0.5915 1.9850 -3.6175 O.co2 1 <0> -0.7238 17 O4 -5.3696 2.3188 -0.1771 O.co2 1 <0> -0.7786 @BOND 1 1 7 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 2 9 5 6 1 10 5 8 1 11 6 7 1 12 6 14 1 13 6 15 1 14 8 9 2 15 8 16 1 16 10 11 2 17 10 17 1 @MOLECULE ZINC04095814 88 87 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5959 3.2466 1.0720 C.3 1 <0> -0.1548 2 C2 -1.3844 1.7761 0.7063 C.3 1 <0> -0.1247 3 C3 -2.6902 1.0061 0.9139 C.3 1 <0> -0.1232 4 C4 -2.4787 -0.4645 0.5482 C.3 1 <0> -0.1133 5 C5 -3.7844 -1.2345 0.7558 C.3 1 <0> -0.1034 6 C6 -3.5761 -2.6829 0.3955 C.2 1 <0> -0.1616 7 C7 -3.9025 -3.6232 1.2473 C.2 1 <0> -0.1480 8 C8 -4.6230 -3.2679 2.5223 C.3 1 <0> -0.0847 9 C9 -5.8647 -4.1123 2.6496 C.2 1 <0> -0.1392 10 C10 -6.0743 -4.8269 3.7551 C.2 1 <0> -0.1294 11 C11 -5.1735 -4.6840 4.9013 C.2 1 <0> -0.1299 12 C12 -5.3337 -5.4685 5.9869 C.2 1 <0> -0.1053 13 C13 -4.4329 -5.3256 7.1331 C.2 1 <0> -0.1283 14 C14 -4.5911 -6.1008 8.2058 C.2 1 <0> -0.1167 15 C15 -3.6644 -5.9537 9.3850 C.3 1 <0> -0.0696 16 H1 -2.9352 -5.1703 9.1786 H 1 <0> 0.0958 17 C16 -2.9360 -7.2769 9.6293 C.3 1 <0> 0.1369 18 H2 -3.6606 -8.0472 9.8934 H 1 <0> 0.1057 19 C17 -1.9351 -7.1043 10.7736 C.3 1 <0> -0.1558 20 C18 -1.3027 -8.4572 11.1063 C.3 1 <0> -0.0845 21 C19 -0.3018 -8.2847 12.2506 C.3 1 <0> -0.1837 22 C20 0.3211 -9.6172 12.5783 C.2 1 <0> 0.4890 23 O1 -0.0052 -10.6126 11.9544 O.co2 1 <0> -0.7007 24 O2 1.1514 -9.6999 13.4673 O.co2 1 <0> -0.7111 25 O3 -2.2405 -7.6639 8.4425 O.3 1 <0> -0.5449 26 S1 -4.6260 -5.5119 10.8584 S.3 1 <0> -0.2005 27 C21 -5.3081 -3.8781 10.4635 C.3 1 <0> -0.1041 28 C22 -6.0464 -3.3251 11.6841 C.3 1 <0> 0.1491 29 H3 -5.3519 -3.2366 12.5195 H 1 <0> 0.1244 30 C23 -6.6131 -1.9678 11.3560 C.2 1 <0> 0.5014 31 O4 -7.8093 -1.7783 11.4207 O.2 1 <0> -0.5509 32 N1 -5.7907 -0.9644 10.9908 N.am 1 <0> -0.6926 33 C24 -6.3416 0.3550 10.6719 C.3 1 <0> 0.0520 34 C25 -5.2209 1.2900 10.2966 C.2 1 <0> 0.4907 35 O5 -4.0688 0.8911 10.2956 O.co2 1 <0> -0.6882 36 O6 -5.4663 2.4453 9.9939 O.co2 1 <0> -0.6897 37 N2 -7.1359 -4.2340 12.0490 N.am 1 <0> -0.7002 38 C26 -7.5943 -4.2620 13.3161 C.2 1 <0> 0.5211 39 O7 -7.1049 -3.5348 14.1543 O.2 1 <0> -0.5238 40 C27 -8.7150 -5.1970 13.6914 C.3 1 <0> -0.1502 41 C28 -9.0415 -5.0313 15.1770 C.3 1 <0> -0.1120 42 C29 -10.1793 -5.9806 15.5581 C.3 1 <0> -0.0493 43 H4 -9.9092 -7.0002 15.2835 H 1 <0> 0.1356 44 C30 -10.4183 -5.9071 17.0442 C.2 1 <0> 0.4927 45 O8 -11.4363 -5.3910 17.4731 O.co2 1 <0> -0.6790 46 O9 -9.5938 -6.3637 17.8176 O.co2 1 <0> -0.6328 47 N3 -11.4028 -5.5893 14.8454 N.4 1 <0> -0.6138 48 H5 -0.6657 3.7952 0.9242 H 1 <0> 0.0520 49 H6 -2.3730 3.6710 0.4364 H 1 <0> 0.0517 50 H7 -1.8997 3.3212 2.1162 H 1 <0> 0.0570 51 H8 -1.0807 1.7014 -0.3378 H 1 <0> 0.0576 52 H9 -0.6073 1.3517 1.3420 H 1 <0> 0.0617 53 H10 -2.9939 1.0807 1.9581 H 1 <0> 0.0648 54 H11 -3.4672 1.4304 0.2782 H 1 <0> 0.0599 55 H12 -2.1749 -0.5391 -0.4960 H 1 <0> 0.0590 56 H13 -1.7016 -0.8889 1.1839 H 1 <0> 0.0631 57 H14 -4.0882 -1.1598 1.7999 H 1 <0> 0.0782 58 H15 -4.5615 -0.8101 0.1201 H 1 <0> 0.0672 59 H16 -3.1578 -2.9457 -0.5648 H 1 <0> 0.1070 60 H17 -3.6551 -4.6530 1.0358 H 1 <0> 0.1086 61 H18 -3.9682 -3.4539 3.3736 H 1 <0> 0.0838 62 H19 -4.9009 -2.2141 2.5011 H 1 <0> 0.0865 63 H20 -6.5848 -4.1384 1.8451 H 1 <0> 0.1114 64 H21 -6.9082 -5.5113 3.8058 H 1 <0> 0.1129 65 H22 -4.3812 -3.9505 4.8772 H 1 <0> 0.1194 66 H23 -6.1260 -6.2020 6.0110 H 1 <0> 0.1128 67 H24 -3.6405 -4.5921 7.1090 H 1 <0> 0.1133 68 H25 -5.3835 -6.8343 8.2299 H 1 <0> 0.1209 69 H26 -1.1565 -6.4034 10.4727 H 1 <0> 0.0614 70 H27 -2.4513 -6.7186 11.6527 H 1 <0> 0.0801 71 H28 -2.0813 -9.1581 11.4072 H 1 <0> 0.0564 72 H29 -0.7865 -8.8430 10.2272 H 1 <0> 0.0632 73 H30 0.4768 -7.5837 11.9497 H 1 <0> 0.0538 74 H31 -0.8180 -7.8989 13.1297 H 1 <0> 0.0557 75 H32 -1.5782 -7.0237 8.1482 H 1 <0> 0.3715 76 H33 -4.4975 -3.2018 10.1920 H 1 <0> 0.1062 77 H34 -6.0026 -3.9666 9.6281 H 1 <0> 0.0927 78 H35 -4.8340 -1.1160 10.9392 H 1 <0> 0.4087 79 H36 -7.0361 0.2665 9.8365 H 1 <0> 0.0647 80 H37 -6.8676 0.7490 11.5415 H 1 <0> 0.0656 81 H38 -7.5274 -4.8156 11.3786 H 1 <0> 0.4043 82 H39 -9.5982 -4.9626 13.0971 H 1 <0> 0.0830 83 H40 -8.4100 -6.2255 13.4989 H 1 <0> 0.1071 84 H41 -8.1583 -5.2657 15.7714 H 1 <0> 0.1195 85 H42 -9.3465 -4.0028 15.3695 H 1 <0> 0.0896 86 H43 -11.6529 -4.6454 15.0995 H 1 <0> 0.4323 87 H44 -11.2427 -5.6385 13.8504 H 1 <0> 0.4121 88 H45 -12.1532 -6.2153 15.0967 H 1 <0> 0.4291 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 1 6 2 51 1 7 2 52 1 8 3 4 1 9 3 53 1 10 3 54 1 11 4 5 1 12 4 55 1 13 4 56 1 14 5 6 1 15 5 57 1 16 5 58 1 17 6 7 2 18 6 59 1 19 7 8 1 20 7 60 1 21 8 9 1 22 8 61 1 23 8 62 1 24 9 10 2 25 9 63 1 26 10 11 1 27 10 64 1 28 11 12 2 29 11 65 1 30 12 13 1 31 12 66 1 32 13 14 2 33 13 67 1 34 14 15 1 35 14 68 1 36 15 16 1 37 15 17 1 38 15 26 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 69 1 44 19 70 1 45 20 21 1 46 20 71 1 47 20 72 1 48 21 22 1 49 21 73 1 50 21 74 1 51 22 23 2 52 22 24 1 53 25 75 1 54 26 27 1 55 27 28 1 56 27 76 1 57 27 77 1 58 28 29 1 59 28 30 1 60 28 37 1 61 30 31 2 62 30 32 am 63 32 33 1 64 32 78 1 65 33 34 1 66 33 79 1 67 33 80 1 68 34 35 2 69 34 36 1 70 37 38 am 71 37 81 1 72 38 39 2 73 38 40 1 74 40 41 1 75 40 82 1 76 40 83 1 77 41 42 1 78 41 84 1 79 41 85 1 80 42 43 1 81 42 44 1 82 42 47 1 83 44 45 2 84 44 46 1 85 47 86 1 86 47 87 1 87 47 88 1 @MOLECULE ZINC00895514 23 23 0 0 0 SMALL USER_CHARGES 2-amino-3-(3-methylimidazol-4-yl)-propanoic acid @ATOM 1 C1 0.6588 3.6479 1.6882 C.3 1 <0> 0.0605 2 N1 -0.4151 2.6928 1.9726 N.pl3 1 <0> -0.4485 3 C2 -1.2910 2.7540 2.9986 C.2 1 <0> 0.1964 4 N2 -2.0971 1.7306 2.9222 N.2 1 <0> -0.4861 5 C3 -1.7713 0.9899 1.8525 C.2 1 <0> -0.0394 6 C4 -0.7181 1.5718 1.2479 C.2 1 <0> -0.0515 7 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0519 8 C6 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0087 9 H1 -0.8452 2.6775 -1.1811 H 1 <0> 0.1337 10 C7 0.0192 1.2112 -2.4683 C.2 1 <0> 0.4578 11 O1 -0.3188 0.2510 -3.1192 O.co2 1 <0> -0.6102 12 H2 0.2816 4.4351 1.0355 H 1 <0> 0.0855 13 H3 1.0107 4.0874 2.6216 H 1 <0> 0.0953 14 H4 1.4831 3.1318 1.1961 H 1 <0> 0.0941 15 H5 -1.3199 3.5228 3.7566 H 1 <0> 0.2115 16 H6 -2.2655 0.0841 1.5335 H 1 <0> 0.1707 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1091 18 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1176 19 H9 -2.6235 1.3568 -2.0579 H 1 <0> 0.4344 20 H10 -2.0321 -0.0172 -1.3310 H 1 <0> 0.4352 21 O2 1.0822 1.9382 -2.8469 O.co2 1 <0> -0.7005 22 N3 -2.1001 0.9968 -1.2616 N.4 1 <0> -0.6265 23 H11 -2.5964 1.2409 -0.3965 H 1 <0> 0.4214 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 5 6 2 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 22 1 19 10 11 2 20 10 21 1 21 19 22 1 22 20 22 1 23 22 23 1 @MOLECULE ZINC00901335 10 9 0 0 0 SMALL USER_CHARGES 2-hydroxypropanedioic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0166 2 C2 2.0519 1.1207 1.2190 C.2 1 <0> 0.4576 3 O1 1.5748 0.3012 1.9678 O.co2 1 <0> -0.6600 4 C3 2.0284 1.1339 -1.2418 C.2 1 <0> 0.4576 5 O2 1.5370 0.3224 -1.9900 O.co2 1 <0> -0.6600 6 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5632 7 H1 1.1856 2.6471 0.0050 H 1 <0> 0.0963 8 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.3667 9 O4 3.2637 1.6383 1.4746 O.co2 1 <0> -0.7558 10 O5 3.2352 1.6544 -1.5148 O.co2 1 <0> -0.7558 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 9 1 7 4 5 2 8 4 10 1 9 6 8 1 @MOLECULE ZINC00900145 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0240 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3070 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.1073 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1931 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.0530 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.1368 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1024 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.0716 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.4865 10 C8 2.4615 0.3336 4.2041 C.3 1 <0> -0.0792 11 C9 1.4294 0.5856 5.3051 C.3 1 <0> -0.1092 12 H1 1.0083 -0.3568 5.6553 H 1 <0> 0.0950 13 C10 0.3115 1.5217 4.7950 C.3 1 <0> 0.0502 14 O3 -0.0105 2.3618 5.9248 O.3 1 <0> -0.3607 15 C11 1.2588 2.6809 6.5356 C.3 1 <0> 0.1271 16 H2 1.7656 3.4634 5.9708 H 1 <0> 0.0768 17 C12 2.0679 1.3625 6.4781 C.3 1 <0> -0.1083 18 H3 1.9603 0.8053 7.4087 H 1 <0> 0.0981 19 C13 3.5431 1.6496 6.1911 C.3 1 <0> 0.0812 20 O4 4.1401 2.2638 7.3350 O.3 1 <0> -0.5672 21 C14 1.0590 3.1129 7.9654 C.ar 1 <0> -0.0474 22 C15 0.1174 2.4768 8.7530 C.ar 1 <0> -0.1170 23 C16 -0.0696 2.8694 10.0652 C.ar 1 <0> -0.1105 24 C17 0.6879 3.9021 10.5941 C.ar 1 <0> 0.0764 25 C18 1.6360 4.5420 9.8016 C.ar 1 <0> 0.1003 26 C19 1.8218 4.1404 8.4884 C.ar 1 <0> -0.1641 27 O5 2.3819 5.5560 10.3161 O.3 1 <0> -0.3080 28 C20 3.3358 6.1666 9.4446 C.3 1 <0> 0.0254 29 O6 0.5049 4.2898 11.8847 O.3 1 <0> -0.4872 30 H4 1.0053 1.8021 0.0021 H 1 <0> 0.0555 31 H5 -0.5445 1.7859 -0.8732 H 1 <0> 0.1030 32 H6 -0.5275 1.7763 0.9067 H 1 <0> 0.0567 33 H7 1.1562 1.2150 2.0113 H 1 <0> 0.1316 34 H8 2.3934 -2.3556 3.9883 H 1 <0> 0.1291 35 H9 1.3747 -3.7075 2.2017 H 1 <0> 0.1371 36 H10 0.7108 -2.9569 -0.6197 H 1 <0> 0.3871 37 H11 3.3135 -0.2037 4.6208 H 1 <0> 0.0858 38 H12 2.7975 1.2868 3.7959 H 1 <0> 0.0782 39 H13 0.6730 2.1264 3.9633 H 1 <0> 0.0607 40 H14 -0.5605 0.9418 4.4927 H 1 <0> 0.0961 41 H15 4.0588 0.7151 5.9699 H 1 <0> 0.0564 42 H16 3.6230 2.3201 5.3355 H 1 <0> 0.0491 43 H17 5.0773 2.4745 7.2241 H 1 <0> 0.3798 44 H18 -0.4736 1.6718 8.3419 H 1 <0> 0.1309 45 H19 -0.8063 2.3714 10.6781 H 1 <0> 0.1365 46 H20 2.5596 4.6328 7.8724 H 1 <0> 0.1321 47 H21 2.8211 6.5900 8.5821 H 1 <0> 0.0541 48 H22 3.8614 6.9581 9.9787 H 1 <0> 0.1005 49 H23 4.0525 5.4173 9.1084 H 1 <0> 0.0572 50 H24 1.0629 3.8199 12.5194 H 1 <0> 0.3866 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 34 1 14 7 8 ar 15 7 35 1 16 8 9 1 17 9 36 1 18 10 11 1 19 10 37 1 20 10 38 1 21 11 12 1 22 11 17 1 23 11 13 1 24 13 14 1 25 13 39 1 26 13 40 1 27 14 15 1 28 15 16 1 29 15 17 1 30 15 21 1 31 17 18 1 32 17 19 1 33 19 20 1 34 19 41 1 35 19 42 1 36 20 43 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 44 1 41 23 24 ar 42 23 45 1 43 24 25 ar 44 24 29 1 45 25 26 ar 46 25 27 1 47 26 46 1 48 27 28 1 49 28 47 1 50 28 48 1 51 28 49 1 52 29 50 1 @MOLECULE ZINC01625284 42 46 0 0 0 SMALL USER_CHARGES diphenylBLAH @ATOM 1 C1 -1.2363 3.1341 0.0302 C.ar 1 <0> -0.1100 2 C2 -1.2160 1.7508 0.0173 C.ar 1 <0> -0.1173 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0978 4 C4 1.1848 1.7910 0.0004 C.ar 1 <0> -0.0567 5 C5 1.1577 3.1854 0.0076 C.ar 1 <0> -0.1028 6 C6 -0.0519 3.8490 0.0223 C.ar 1 <0> -0.1180 7 C7 2.4800 1.0724 -0.0158 C.ar 1 <0> 0.0118 8 C8 2.7468 0.0532 0.8931 C.ar 1 <0> -0.1548 9 C9 3.9672 -0.6032 0.8460 C.ar 1 <0> 0.1198 10 N1 4.8912 -0.2800 -0.0316 N.ar 1 <0> -0.4454 11 C10 4.7029 0.6877 -0.9235 C.ar 1 <0> 0.1668 12 C11 3.4875 1.4047 -0.9524 C.ar 1 <0> -0.0776 13 C12 3.2898 2.4304 -1.8988 C.ar 1 <0> -0.0990 14 C13 4.2484 2.7510 -2.7960 C.ar 1 <0> -0.0988 15 C14 5.4843 2.0735 -2.8193 C.ar 1 <0> -0.0775 16 C15 5.7449 1.0367 -1.8977 C.ar 1 <0> 0.1668 17 N2 6.9096 0.3960 -1.9187 N.ar 1 <0> -0.4454 18 C16 7.8514 0.6981 -2.7849 C.ar 1 <0> 0.1198 19 C17 7.6802 1.7024 -3.7254 C.ar 1 <0> -0.1548 20 C18 6.4849 2.4138 -3.7603 C.ar 1 <0> 0.0118 21 C19 6.2670 3.4935 -4.7508 C.ar 1 <0> -0.0567 22 C20 5.1086 3.5077 -5.5274 C.ar 1 <0> -0.1027 23 C21 4.9089 4.5191 -6.4447 C.ar 1 <0> -0.1180 24 C22 5.8598 5.5114 -6.6025 C.ar 1 <0> -0.1100 25 C23 7.0135 5.4994 -5.8390 C.ar 1 <0> -0.1173 26 C24 7.2220 4.4966 -4.9145 C.ar 1 <0> -0.0979 27 H1 -2.1806 3.6580 0.0420 H 1 <0> 0.1258 28 H2 -2.1439 1.1982 0.0187 H 1 <0> 0.1277 29 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1266 30 H4 2.0817 3.7446 0.0014 H 1 <0> 0.1267 31 H5 -0.0742 4.9288 0.0279 H 1 <0> 0.1277 32 H6 2.0064 -0.2278 1.6273 H 1 <0> 0.1431 33 H7 4.1657 -1.3966 1.5514 H 1 <0> 0.1658 34 H8 2.3540 2.9695 -1.9082 H 1 <0> 0.1376 35 H9 4.0644 3.5421 -3.5079 H 1 <0> 0.1375 36 H10 8.7817 0.1499 -2.7635 H 1 <0> 0.1658 37 H11 8.4696 1.9312 -4.4261 H 1 <0> 0.1431 38 H12 4.3675 2.7314 -5.4080 H 1 <0> 0.1267 39 H13 4.0101 4.5339 -7.0433 H 1 <0> 0.1276 40 H14 5.7011 6.2984 -7.3249 H 1 <0> 0.1258 41 H15 7.7523 6.2768 -5.9667 H 1 <0> 0.1277 42 H16 8.1230 4.4884 -4.3191 H 1 <0> 0.1266 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 30 1 12 6 31 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 32 1 17 9 10 ar 18 9 33 1 19 10 11 ar 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 13 14 ar 24 13 34 1 25 14 15 ar 26 14 35 1 27 15 20 ar 28 15 16 ar 29 16 17 ar 30 17 18 ar 31 18 19 ar 32 18 36 1 33 19 20 ar 34 19 37 1 35 20 21 1 36 21 26 ar 37 21 22 ar 38 22 23 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 25 ar 43 24 40 1 44 25 26 ar 45 25 41 1 46 26 42 1 @MOLECULE ZINC01667603 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1552 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1251 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1146 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1931 5 C5 -2.8264 -2.5851 0.0152 C.2 1 <0> 0.3433 6 O1 -3.1934 -3.3523 -0.8422 O.2 1 <0> -0.4638 7 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0558 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0545 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0552 10 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0632 11 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0642 12 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0708 13 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0659 14 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0851 15 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0983 16 H10 -3.5113 -2.2728 0.7896 H 1 <0> 0.0954 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 16 1 @MOLECULE ZINC33934976 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5386 1.3265 -0.0156 C.3 1 <0> -0.0564 2 N1 0.0207 -0.0467 0.0478 N.4 1 <0> -0.2677 3 C2 0.5070 -0.6975 1.2717 C.3 1 <0> -0.0455 4 C3 -1.4480 -0.0161 0.0600 C.3 1 <0> -0.0406 5 C4 0.4850 -0.7998 -1.1249 C.3 1 <0> -0.0075 6 C5 2.0115 -0.7312 -1.2034 C.3 1 <0> 0.0962 7 O1 2.5777 -1.4543 -0.1086 O.3 1 <0> -0.7702 8 P1 4.1648 -1.5923 0.1240 P.3 1 <0> 2.2704 9 O2 4.8232 -2.1719 -1.1478 O.2 1 <0> -1.0828 10 O3 4.7640 -0.2005 0.4255 O.3 1 <0> -1.0926 11 O4 4.4414 -2.5765 1.3677 O.3 1 <0> -1.0886 12 P2 5.7423 -3.3544 1.9106 P.3 1 <0> 2.2858 13 O5 6.5452 -3.9125 0.7144 O.2 1 <0> -1.0924 14 O6 6.6285 -2.3770 2.7146 O.3 1 <0> -1.1037 15 O7 5.2831 -4.5691 2.8622 O.3 1 <0> -0.7731 16 C6 6.2012 -5.5132 3.4170 C.3 1 <0> 0.1518 17 C7 5.4364 -6.5289 4.2680 C.3 1 <0> 0.0874 18 H1 4.8318 -6.0169 5.0166 H 1 <0> 0.0920 19 C8 6.4183 -7.5086 4.9480 C.3 1 <0> 0.0491 20 H2 6.6095 -7.2048 5.9772 H 1 <0> 0.0814 21 C9 5.6800 -8.8654 4.9123 C.3 1 <0> 0.0377 22 H3 5.5062 -9.2324 5.9238 H 1 <0> 0.0764 23 C10 4.3393 -8.5449 4.2149 C.3 1 <0> 0.2891 24 H4 3.5651 -8.3436 4.9553 H 1 <0> 0.1105 25 O8 4.6028 -7.3598 3.4309 O.3 1 <0> -0.3296 26 N2 3.9376 -9.6550 3.3473 N.am 1 <0> -0.5210 27 C11 2.8058 -10.3597 3.6286 C.2 1 <0> 0.1960 28 C12 2.4447 -11.3833 2.8190 C.2 1 <0> -0.3194 29 C13 3.2527 -11.6910 1.7052 C.2 1 <0> 0.4934 30 N3 4.3460 -10.9770 1.4710 N.2 1 <0> -0.6104 31 C14 4.6853 -9.9698 2.2737 C.2 1 <0> 0.6543 32 O9 5.6926 -9.3249 2.0342 O.2 1 <0> -0.4641 33 N4 2.9096 -12.7260 0.8664 N.pl3 1 <0> -0.8251 34 O10 6.4253 -9.8213 4.1554 O.3 1 <0> -0.5122 35 O11 7.6418 -7.5818 4.2133 O.3 1 <0> -0.5175 36 H5 1.6283 1.3037 -0.0246 H 1 <0> 0.1351 37 H6 0.1777 1.8093 -0.9237 H 1 <0> 0.1173 38 H7 0.1941 1.8853 0.8546 H 1 <0> 0.1179 39 H8 0.0212 -0.2501 2.1388 H 1 <0> 0.1065 40 H9 0.2749 -1.7619 1.2341 H 1 <0> 0.1190 41 H10 1.5859 -0.5635 1.3503 H 1 <0> 0.1433 42 H11 -1.8088 0.4668 -0.8481 H 1 <0> 0.1144 43 H12 -1.8323 -1.0350 0.1070 H 1 <0> 0.1156 44 H13 -1.7925 0.5427 0.9301 H 1 <0> 0.1149 45 H14 0.1722 -1.8402 -1.0358 H 1 <0> 0.1331 46 H15 0.0549 -0.3671 -2.0282 H 1 <0> 0.1334 47 H16 2.3472 -1.1717 -2.1422 H 1 <0> 0.1021 48 H17 2.3313 0.3097 -1.1556 H 1 <0> 0.0771 49 H18 6.7203 -6.0319 2.6110 H 1 <0> 0.0786 50 H19 6.9274 -4.9909 4.0398 H 1 <0> 0.0673 51 H20 2.2035 -10.1049 4.4881 H 1 <0> 0.1671 52 H21 1.5517 -11.9554 3.0234 H 1 <0> 0.1485 53 H22 2.1098 -13.2465 1.0405 H 1 <0> 0.4093 54 H23 3.4675 -12.9352 0.1010 H 1 <0> 0.4100 55 H24 7.3007 -10.0139 4.5181 H 1 <0> 0.3689 56 H25 8.2951 -8.1832 4.5962 H 1 <0> 0.3698 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 39 1 9 3 40 1 10 3 41 1 11 4 42 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 45 1 16 5 46 1 17 6 7 1 18 6 47 1 19 6 48 1 20 7 8 1 21 8 9 2 22 8 10 1 23 8 11 1 24 11 12 1 25 12 13 2 26 12 14 1 27 12 15 1 28 15 16 1 29 16 17 1 30 16 49 1 31 16 50 1 32 17 18 1 33 17 25 1 34 17 19 1 35 19 20 1 36 19 21 1 37 19 35 1 38 21 22 1 39 21 23 1 40 21 34 1 41 23 24 1 42 23 25 1 43 23 26 1 44 26 31 am 45 26 27 1 46 27 28 2 47 27 51 1 48 28 29 1 49 28 52 1 50 29 30 2 51 29 33 1 52 30 31 1 53 31 32 2 54 33 53 1 55 33 54 1 56 34 55 1 57 35 56 1 @MOLECULE ZINC04097377 23 23 0 0 0 SMALL USER_CHARGES (2R,3S,4R,5S)-2-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 0.6819 -1.9029 1.2998 C.3 1 <0> 0.0268 2 C2 -0.7228 -2.5086 1.2384 C.3 1 <0> 0.0394 3 H1 -1.3050 -2.1657 2.0937 H 1 <0> 0.0765 4 C3 -1.4058 -2.0641 -0.0587 C.3 1 <0> 0.0810 5 H2 -0.8506 -2.4498 -0.9138 H 1 <0> 0.0743 6 C4 -1.4299 -0.5335 -0.1115 C.3 1 <0> 0.0928 7 H3 -2.0268 -0.1498 0.7159 H 1 <0> 0.0765 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0969 9 H4 0.5880 -0.3550 -0.8475 H 1 <0> 0.0798 10 O1 0.5895 -0.4794 1.2149 O.3 1 <0> -0.3535 11 C6 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0892 12 O2 1.3220 2.0204 0.0003 O.3 1 <0> -0.5672 13 O3 -1.9997 -0.1073 -1.3508 O.3 1 <0> -0.5525 14 O4 -2.7432 -2.5664 -0.0911 O.3 1 <0> -0.5613 15 O5 -0.6297 -3.9343 1.2647 O.3 1 <0> -0.5605 16 H5 1.2765 -2.2788 0.4672 H 1 <0> 0.0656 17 H6 1.1570 -2.1809 2.2405 H 1 <0> 0.1061 18 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0753 19 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0556 20 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3841 21 H10 -2.9084 -0.4076 -1.4897 H 1 <0> 0.3933 22 H11 -2.8021 -3.5309 -0.0544 H 1 <0> 0.3932 23 H12 -0.2022 -4.2859 2.0577 H 1 <0> 0.3886 @BOND 1 1 10 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 11 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC00900730 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0021 -0.0041 0.0020 C.1 1 <0> 0.2336 2 N1 0.0175 -1.1399 -0.0042 N.1 1 <0> -0.3408 3 C2 -0.0173 1.4278 0.0099 C.ar 1 <0> 0.0174 4 C3 -1.2340 2.1105 0.0310 C.ar 1 <0> 0.0584 5 C4 -1.2439 3.5057 0.0385 C.ar 1 <0> 0.0174 6 C5 -0.0355 4.2107 0.0248 C.ar 1 <0> 0.0463 7 C6 1.1666 3.5279 0.0035 C.ar 1 <0> -0.0302 8 C7 1.1837 2.1453 0.0023 C.ar 1 <0> 0.0464 9 Cl1 2.6987 1.2979 -0.0161 Cl 1 <0> 0.0164 10 Cl2 2.6614 4.4105 -0.0139 Cl 1 <0> 0.0150 11 Cl3 -0.0455 5.9466 0.0341 Cl 1 <0> 0.0164 12 C8 -2.4880 4.2145 0.0596 C.1 1 <0> 0.2336 13 N2 -3.4750 4.7767 0.0764 N.1 1 <0> -0.3408 14 Cl4 -2.7289 1.2279 0.0473 Cl 1 <0> 0.0109 @BOND 1 1 2 3 2 1 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 5 12 1 9 6 7 ar 10 6 11 1 11 7 8 ar 12 7 10 1 13 8 9 1 14 12 13 3 @MOLECULE ZINC01138943 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0189 1.5415 0.0105 C.3 1 <0> -0.1498 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0419 3 C3 0.6322 -0.4146 -1.3056 C.3 1 <0> -0.0911 4 C4 1.1571 -1.8480 -1.3020 C.3 1 <0> -0.1159 5 C5 2.1535 -1.9873 -0.1481 C.3 1 <0> -0.0647 6 H1 2.8936 -1.1836 -0.2184 H 1 <0> 0.0742 7 C6 1.3815 -1.8342 1.1598 C.3 1 <0> -0.0680 8 H2 2.0885 -1.9348 1.9991 H 1 <0> 0.0666 9 C7 0.7506 -0.4500 1.2577 C.3 1 <0> -0.0697 10 H3 1.5272 0.2972 1.5263 H 1 <0> 0.0772 11 C8 -0.3491 -0.4928 2.3520 C.3 1 <0> -0.1193 12 C9 -1.6404 -0.8872 1.6091 C.3 1 <0> -0.1617 13 C10 -1.4515 -0.4647 0.1415 C.3 1 <0> 0.1136 14 H4 -2.1205 0.3751 -0.0835 H 1 <0> 0.0520 15 O1 -1.7424 -1.5455 -0.7404 O.3 1 <0> -0.5549 16 C11 0.3339 -2.9363 1.2903 C.3 1 <0> -0.1238 17 C12 1.0288 -4.3008 1.3351 C.3 1 <0> -0.1007 18 C13 1.9254 -4.4433 0.1204 C.2 1 <0> -0.0059 19 C14 1.8075 -5.5553 -0.6031 C.2 1 <0> -0.2492 20 C15 2.6657 -5.7813 -1.7686 C.2 1 <0> 0.3899 21 O2 2.3972 -6.6128 -2.6106 O.2 1 <0> -0.4609 22 C16 3.9274 -4.9456 -1.8560 C.3 1 <0> -0.1682 23 C17 3.5522 -3.4938 -1.5660 C.3 1 <0> -0.1103 24 C18 2.8745 -3.3340 -0.2156 C.3 1 <0> -0.0252 25 C19 3.9842 -3.3305 0.8438 C.3 1 <0> -0.1456 26 H5 1.0037 1.9188 0.0028 H 1 <0> 0.0591 27 H6 -0.5461 1.9026 -0.8725 H 1 <0> 0.0556 28 H7 -0.5291 1.8930 0.9073 H 1 <0> 0.0552 29 H8 -0.1033 -0.3070 -2.1065 H 1 <0> 0.0646 30 H9 1.4653 0.2626 -1.5213 H 1 <0> 0.0530 31 H10 0.3398 -2.5526 -1.1839 H 1 <0> 0.0828 32 H11 1.6557 -2.0361 -2.2552 H 1 <0> 0.0590 33 H12 -0.1050 -1.2243 3.1228 H 1 <0> 0.0710 34 H13 -0.4658 0.4918 2.8149 H 1 <0> 0.0623 35 H14 -1.8123 -1.9613 1.6764 H 1 <0> 0.0795 36 H15 -2.4946 -0.3574 2.0411 H 1 <0> 0.0622 37 H16 -2.6529 -1.8661 -0.6826 H 1 <0> 0.3747 38 H17 -0.2235 -2.8084 2.2221 H 1 <0> 0.0690 39 H18 -0.3569 -2.9121 0.4532 H 1 <0> 0.0915 40 H19 1.6227 -4.3780 2.2458 H 1 <0> 0.0799 41 H20 0.2756 -5.0900 1.3291 H 1 <0> 0.0744 42 H21 1.0700 -6.2972 -0.3290 H 1 <0> 0.1309 43 H22 4.6591 -5.2991 -1.1306 H 1 <0> 0.0987 44 H23 4.3477 -5.0206 -2.8614 H 1 <0> 0.0910 45 H24 4.4620 -2.8879 -1.5709 H 1 <0> 0.0791 46 H25 2.8952 -3.1429 -2.3568 H 1 <0> 0.0762 47 H26 3.5438 -3.1880 1.8307 H 1 <0> 0.0615 48 H27 4.5153 -4.2820 0.8169 H 1 <0> 0.0580 49 H28 4.6817 -2.5190 0.6366 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC00155996 19 19 0 0 0 SMALL USER_CHARGES (E)-3-(3-hydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 -1.2212 1.7478 0.0173 C.ar 1 <0> -0.1013 2 C2 -1.2490 3.1269 0.0299 C.ar 1 <0> -0.1287 3 C3 -0.0515 3.8491 0.0223 C.ar 1 <0> -0.0174 4 C4 1.1688 3.1672 0.0074 C.ar 1 <0> -0.1412 5 C5 1.1826 1.7836 0.0003 C.ar 1 <0> 0.1009 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1597 7 O1 2.3666 1.1165 -0.0136 O.3 1 <0> -0.5016 8 C7 -0.0759 5.3207 0.0304 C.2 1 <0> -0.1260 9 C8 -1.2552 5.9758 0.0448 C.2 1 <0> -0.1369 10 C9 -1.2794 7.4379 0.0528 C.2 1 <0> 0.4724 11 O2 -0.2364 8.0635 0.0466 O.co2 1 <0> -0.6329 12 H1 -2.1465 1.1909 0.0191 H 1 <0> 0.1251 13 H2 -2.1947 3.6483 0.0413 H 1 <0> 0.1308 14 H3 2.0975 3.7185 0.0012 H 1 <0> 0.1299 15 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1230 16 H5 2.7012 0.9276 -0.9010 H 1 <0> 0.3866 17 H6 0.8503 5.8762 0.0249 H 1 <0> 0.1288 18 H7 -2.1814 5.4203 0.0503 H 1 <0> 0.1084 19 O3 -2.4587 8.0930 0.0672 O.co2 1 <0> -0.7604 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 16 1 14 8 9 2 15 8 17 1 16 9 10 1 17 9 18 1 18 10 11 2 19 10 19 1 @MOLECULE ZINC03871804 32 33 0 0 0 SMALL USER_CHARGES 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-prop-2-en-1-one @ATOM 1 C1 1.1190 7.7192 0.3429 C.ar 1 <0> -0.0880 2 C2 -0.0780 8.4010 0.3564 C.ar 1 <0> -0.1417 3 C3 -1.2462 7.7683 -0.0471 C.ar 1 <0> 0.0941 4 C4 -1.2146 6.4388 -0.4684 C.ar 1 <0> 0.0746 5 C5 -0.0188 5.7496 -0.4906 C.ar 1 <0> -0.0591 6 C6 1.1591 6.3850 -0.0784 C.ar 1 <0> -0.0756 7 C7 2.4342 5.6552 -0.0938 C.2 1 <0> -0.0154 8 C8 2.4911 4.3847 0.3633 C.2 1 <0> -0.2323 9 C9 1.3561 3.8174 1.0892 C.2 1 <0> 0.4088 10 O1 0.4087 4.5233 1.3860 O.2 1 <0> -0.4191 11 C10 1.3579 2.3911 1.4620 C.ar 1 <0> -0.2014 12 C11 2.4438 1.5778 1.1219 C.ar 1 <0> -0.0427 13 C12 2.4418 0.2476 1.4715 C.ar 1 <0> -0.1692 14 C13 1.3617 -0.2941 2.1627 C.ar 1 <0> 0.1561 15 C14 0.2794 0.5033 2.5046 C.ar 1 <0> -0.1908 16 C15 0.2698 1.8436 2.1588 C.ar 1 <0> 0.1854 17 O2 -0.7904 2.6239 2.4875 O.3 1 <0> -0.4766 18 O3 1.3673 -1.6079 2.5031 O.3 1 <0> -0.4963 19 O4 -2.3614 5.8233 -0.8626 O.3 1 <0> -0.4841 20 O5 -2.4231 8.4460 -0.0320 O.3 1 <0> -0.4881 21 H1 2.0261 8.2140 0.6570 H 1 <0> 0.1311 22 H2 -0.1078 9.4306 0.6813 H 1 <0> 0.1341 23 H3 0.0076 4.7217 -0.8211 H 1 <0> 0.1245 24 H4 3.3260 6.1341 -0.4703 H 1 <0> 0.1410 25 H5 3.3752 3.7884 0.1923 H 1 <0> 0.1400 26 H6 3.2835 1.9942 0.5853 H 1 <0> 0.1414 27 H7 3.2811 -0.3791 1.2084 H 1 <0> 0.1388 28 H8 -0.5563 0.0782 3.0406 H 1 <0> 0.1417 29 H9 -0.7114 3.0512 3.3514 H 1 <0> 0.3987 30 H10 0.9790 -2.1890 1.8348 H 1 <0> 0.3994 31 H11 -2.5506 5.9117 -1.8068 H 1 <0> 0.3831 32 H12 -2.6213 8.9083 -0.8579 H 1 <0> 0.3875 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 24 1 15 8 9 1 16 8 25 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 26 1 23 13 14 ar 24 13 27 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 28 1 29 16 17 1 30 17 29 1 31 18 30 1 32 19 31 1 33 20 32 1 @MOLECULE ZINC00900788 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3486 0.0095 C.2 1 <0> -0.2024 2 C2 1.3163 1.7818 -0.0009 C.2 1 <0> -0.1210 3 C3 2.0987 0.6443 -0.0145 C.2 1 <0> -0.1226 4 O1 1.2728 -0.4238 -0.0124 O.3 1 <0> -0.1387 5 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0238 6 C5 -1.2132 -0.8952 0.0088 C.3 1 <0> 0.1501 7 O2 -1.6102 -1.1696 -1.3362 O.3 1 <0> -0.5646 8 C6 3.5113 0.6051 -0.0286 C.2 1 <0> 0.4063 9 O3 4.0889 -0.4630 -0.0398 O.2 1 <0> -0.4501 10 H1 -0.8942 1.9774 0.0252 H 1 <0> 0.1609 11 H2 1.6632 2.8046 0.0012 H 1 <0> 0.1675 12 H3 -0.9751 -1.8305 0.5154 H 1 <0> 0.0710 13 H4 -2.0275 -0.3951 0.5332 H 1 <0> 0.0878 14 H5 -2.3883 -1.7392 -1.4082 H 1 <0> 0.3926 15 H6 4.0770 1.5250 -0.0295 H 1 <0> 0.1395 @BOND 1 1 5 2 2 1 2 1 3 1 10 1 4 2 3 2 5 2 11 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 14 1 14 8 9 2 15 8 15 1 @MOLECULE ZINC00901552 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0838 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0274 3 H1 0.4324 -0.3564 -0.9354 H 1 <0> 0.1384 4 C3 0.8475 -0.5091 1.1729 C.3 1 <0> -0.0692 5 S1 0.8721 -2.3229 1.1630 S.3 1 <0> -0.2155 6 S2 -1.6918 -0.6327 0.1639 S.3 1 <0> -0.1938 7 O1 1.3220 2.0204 0.0003 O.3 1 <0> -0.5697 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0721 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0461 10 H4 1.8654 -0.1314 1.0757 H 1 <0> 0.1064 11 H5 0.4173 -0.1567 2.1104 H 1 <0> 0.0781 12 H6 1.6352 -2.6438 2.2230 H 1 <0> 0.0780 13 H7 -2.1112 -0.1380 1.3422 H 1 <0> 0.0855 14 H8 1.3852 2.9853 0.0049 H 1 <0> 0.3873 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 7 14 1 @MOLECULE ZINC00901694 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1617 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0214 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6348 4 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0470 5 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1456 6 C4 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4816 7 O1 1.3672 4.2462 0.8898 O.co2 1 <0> -0.6522 8 O2 1.4108 4.0849 -1.2153 O.co2 1 <0> -0.6197 9 N2 2.0906 1.6690 1.2464 N.4 1 <0> -0.6192 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1321 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1104 12 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1465 13 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1234 14 H6 -1.8484 -0.1871 0.8426 H 1 <0> 0.4390 15 H7 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4438 16 H8 1.5937 2.0603 2.0325 H 1 <0> 0.4378 17 H9 2.1039 0.6630 1.3237 H 1 <0> 0.4084 18 H10 -1.3624 -1.5214 0.0069 H 1 <0> 0.4432 19 H11 3.0372 2.0182 1.2392 H 1 <0> 0.4443 @BOND 1 1 2 1 2 1 4 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 18 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 2 15 6 8 1 16 9 16 1 17 9 17 1 18 9 19 1 @MOLECULE ZINC00901648 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0780 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6331 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0793 4 C3 0.0001 -0.6716 -1.1688 C.2 1 <0> 0.4901 5 O1 -0.0182 -0.0596 -2.2157 O.2 1 <0> -0.5525 6 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0552 7 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0765 8 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0691 9 H4 -0.9979 -0.9406 1.5900 H 1 <0> 0.0585 10 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.0739 11 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.0731 12 H7 0.0147 -1.7515 -1.1748 H 1 <0> 0.1317 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 am 7 3 9 1 8 3 10 1 9 3 11 1 10 4 5 2 11 4 12 1 @MOLECULE ZINC13543607 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3425 0.0094 C.2 1 <0> -0.0384 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0362 3 N1 -1.2676 -0.4363 0.0126 N.2 1 <0> -0.4901 4 H1 -1.6690 2.6300 0.0392 H 1 <0> 0.4269 5 C3 -2.0720 0.5912 0.0263 C.2 1 <0> 0.1974 6 N2 -1.3316 1.7206 0.0300 N.pl3 1 <0> -0.5656 7 C4 1.2333 -0.8729 -0.0152 C.3 1 <0> -0.0316 8 C5 1.1849 -1.8493 1.1618 C.3 1 <0> -0.0480 9 C6 0.0086 -2.8105 0.9791 C.3 1 <0> 0.0715 10 F1 0.1707 -3.5246 -0.2129 F 1 <0> -0.1741 11 C7 2.4705 -2.6336 1.2170 C.2 1 <0> 0.4964 12 O1 3.1793 -2.5735 2.2072 O.co2 1 <0> -0.6724 13 O2 2.8019 -3.3283 0.2714 O.co2 1 <0> -0.6133 14 N3 1.0146 -1.0994 2.4134 N.4 1 <0> -0.6023 15 H2 0.8421 1.9980 0.0047 H 1 <0> 0.1831 16 H3 -3.1510 0.5458 0.0365 H 1 <0> 0.2143 17 H4 1.2702 -1.4323 -0.9500 H 1 <0> 0.1246 18 H5 2.1213 -0.2465 0.0687 H 1 <0> 0.0969 19 H6 -0.0259 -3.5061 1.8176 H 1 <0> 0.0734 20 H7 -0.9213 -2.2432 0.9391 H 1 <0> 0.1110 21 H8 0.1538 -0.5743 2.3765 H 1 <0> 0.4109 22 H9 0.9827 -1.7433 3.1896 H 1 <0> 0.4317 23 H10 1.7904 -0.4656 2.5339 H 1 <0> 0.4337 @BOND 1 1 2 2 2 1 15 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 5 2 7 4 6 1 8 5 16 1 9 5 6 1 10 7 8 1 11 7 17 1 12 7 18 1 13 8 9 1 14 8 11 1 15 8 14 1 16 9 10 1 17 9 19 1 18 9 20 1 19 11 12 2 20 11 13 1 21 14 21 1 22 14 22 1 23 14 23 1 @MOLECULE ZINC00000490 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0350 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3526 3 C2 0.6205 -0.6132 1.0327 C.2 1 <0> 0.5047 4 O2 1.1294 0.0507 1.9140 O.2 1 <0> -0.4884 5 C3 0.6797 -2.0848 1.0910 C.ar 1 <0> -0.1606 6 C4 0.1007 -2.8524 0.0767 C.ar 1 <0> -0.0466 7 C5 0.1595 -4.2275 0.1373 C.ar 1 <0> -0.1437 8 C6 0.7900 -4.8542 1.2002 C.ar 1 <0> -0.0650 9 C7 1.3661 -4.1084 2.2090 C.ar 1 <0> -0.1600 10 C8 1.3221 -2.7229 2.1615 C.ar 1 <0> 0.1747 11 O3 1.8927 -1.9887 3.1490 O.3 1 <0> -0.4796 12 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0620 13 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1044 14 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0615 15 H4 -0.3924 -2.3683 -0.7533 H 1 <0> 0.1429 16 H5 -0.2882 -4.8198 -0.6470 H 1 <0> 0.1362 17 H6 0.8307 -5.9327 1.2398 H 1 <0> 0.1359 18 H7 1.8557 -4.6044 3.0340 H 1 <0> 0.1404 19 H8 1.2974 -1.7886 3.8844 H 1 <0> 0.3986 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 15 1 12 7 8 ar 13 7 16 1 14 8 9 ar 15 8 17 1 16 9 10 ar 17 9 18 1 18 10 11 1 19 11 19 1 @MOLECULE ZINC00901658 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2273 1.3279 -0.0921 C.ar 1 <0> -0.1800 2 C2 0.9312 2.0881 -0.1278 C.ar 1 <0> -0.1050 3 C3 2.1688 1.4778 -0.1125 C.ar 1 <0> -0.1605 4 C4 2.2615 0.0932 -0.0615 C.ar 1 <0> 0.2008 5 C5 1.0901 -0.6806 -0.0252 C.ar 1 <0> -0.1883 6 C6 -0.1566 -0.0465 -0.0409 C.ar 1 <0> -0.0662 7 C7 1.1736 -2.1486 0.0286 C.2 1 <0> 0.5292 8 O1 0.1544 -2.8222 -0.0374 O.co2 1 <0> -0.6928 9 O2 2.2623 -2.6958 0.1391 O.co2 1 <0> -0.6856 10 N1 3.5085 -0.5244 -0.0469 N.am 1 <0> -0.6618 11 C8 4.5843 0.1404 0.4189 C.2 1 <0> 0.5039 12 O3 4.4499 1.2373 0.9184 O.2 1 <0> -0.4857 13 C9 5.9544 -0.4792 0.3189 C.3 1 <0> -0.2060 14 C10 6.9750 0.4609 0.9069 C.2 1 <0> 0.4976 15 O4 6.6225 1.5345 1.3647 O.co2 1 <0> -0.6573 16 O5 8.1532 0.1479 0.9248 O.co2 1 <0> -0.7156 17 H1 -1.1906 1.8162 -0.1000 H 1 <0> 0.1063 18 H2 0.8649 3.1653 -0.1683 H 1 <0> 0.1097 19 H3 3.0665 2.0777 -0.1406 H 1 <0> 0.1418 20 H4 -1.0624 -0.6340 -0.0129 H 1 <0> 0.1212 21 H5 3.6033 -1.4334 -0.3719 H 1 <0> 0.4216 22 H6 5.9685 -1.4205 0.8683 H 1 <0> 0.0882 23 H7 6.1932 -0.6659 -0.7281 H 1 <0> 0.0846 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 1 15 10 11 am 16 10 21 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 22 1 21 13 23 1 22 14 15 2 23 14 16 1 @MOLECULE ZINC00901665 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1843 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1217 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0519 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1825 5 C4 0.8700 -2.0108 1.1719 C.2 1 <0> 0.4925 6 O1 0.4118 -2.6182 0.2192 O.co2 1 <0> -0.6880 7 O2 1.4317 -2.6170 2.0683 O.co2 1 <0> -0.7129 8 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5488 9 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0585 10 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0481 11 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 12 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.0685 13 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.0626 14 H7 -1.8677 -0.2163 -0.7464 H 1 <0> 0.3569 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 12 1 10 4 13 1 11 5 6 2 12 5 7 1 13 8 14 1 @MOLECULE ZINC00897152 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3785 0.0096 C.ar 1 <0> -0.0801 2 C2 1.1701 2.0910 0.0021 C.ar 1 <0> -0.1368 3 C3 2.3759 1.4264 -0.0130 C.ar 1 <0> -0.0501 4 C4 2.4054 0.0230 -0.0208 C.ar 1 <0> -0.1960 5 C5 1.2043 -0.6857 -0.0132 C.ar 1 <0> -0.0479 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1228 7 C7 1.4909 -2.1681 -0.0239 C.3 1 <0> -0.0850 8 C8 3.0189 -2.3117 -0.0393 C.3 1 <0> -0.1731 9 C9 3.5526 -0.8997 -0.0368 C.2 1 <0> 0.4052 10 O1 4.7224 -0.5808 -0.0459 O.2 1 <0> -0.4431 11 H1 -0.9600 1.9041 0.0260 H 1 <0> 0.1320 12 H2 1.1502 3.1708 0.0078 H 1 <0> 0.1319 13 H3 3.2999 1.9855 -0.0192 H 1 <0> 0.1292 14 H4 -0.9274 -0.5541 0.0080 H 1 <0> 0.1296 15 H5 1.0799 -2.6353 0.8711 H 1 <0> 0.0934 16 H6 1.0629 -2.6257 -0.9158 H 1 <0> 0.0934 17 H7 3.3571 -2.8448 0.8493 H 1 <0> 0.1101 18 H8 3.3400 -2.8352 -0.9398 H 1 <0> 0.1101 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 10 2 @MOLECULE ZINC00901367 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1711 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1089 3 N1 -1.3723 -0.5112 0.0124 N.am 1 <0> -0.5906 4 C3 -2.0914 -0.7800 1.1170 C.2 1 <0> 0.5394 5 O1 -1.7119 -0.6433 2.2621 O.2 1 <0> -0.4544 6 C4 -3.4237 -1.2702 0.6996 C.2 1 <0> -0.1409 7 C5 -3.4340 -1.2697 -0.6436 C.2 1 <0> -0.1409 8 C6 -2.1104 -0.7737 -1.0811 C.2 1 <0> 0.5394 9 O2 -1.7507 -0.6304 -2.2317 O.2 1 <0> -0.4544 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0798 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0621 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0621 13 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0961 14 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0960 15 H6 -4.2320 -1.5708 1.3497 H 1 <0> 0.1843 16 H7 -4.2524 -1.5695 -1.2814 H 1 <0> 0.1843 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 8 am 9 3 4 am 10 4 5 2 11 4 6 1 12 6 7 2 13 6 15 1 14 7 8 1 15 7 16 1 16 8 9 2 @MOLECULE ZINC12371978 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.2839 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> 0.2871 3 C2 -1.6997 -0.6320 0.0149 C.3 1 <0> -0.3031 4 C3 -2.4397 -0.1251 -1.2246 C.3 1 <0> -0.1077 5 C4 -3.8751 -0.6547 -1.2138 C.3 1 <0> -0.0492 6 H1 -4.3574 -0.3780 -0.2762 H 1 <0> 0.1305 7 C5 -4.6395 -0.0578 -2.3672 C.2 1 <0> 0.4868 8 O1 -4.6552 -0.6245 -3.4466 O.co2 1 <0> -0.6698 9 O2 -5.2423 0.9919 -2.2210 O.co2 1 <0> -0.6377 10 N1 -3.8582 -2.1179 -1.3425 N.4 1 <0> -0.6135 11 C6 0.8794 -0.6050 1.4716 C.3 1 <0> -0.2582 12 C7 2.3148 -0.0754 1.4608 C.3 1 <0> 0.1054 13 H2 2.8068 -0.3339 0.5231 H 1 <0> 0.0964 14 C8 3.1071 -0.6446 2.6585 C.3 1 <0> 0.0439 15 H3 3.7121 -1.4959 2.3463 H 1 <0> 0.0852 16 C9 4.0103 0.5277 3.1024 C.3 1 <0> 0.0321 17 H4 5.0619 0.2561 3.0097 H 1 <0> 0.0891 18 C10 3.6569 1.6666 2.1204 C.3 1 <0> 0.3176 19 H5 4.3557 1.6769 1.2840 H 1 <0> 0.1207 20 O3 2.3242 1.3556 1.6557 O.3 1 <0> -0.3557 21 N2 3.6707 2.9584 2.8113 N.pl3 1 <0> -0.4552 22 C11 2.5950 3.5918 3.3588 C.2 1 <0> 0.2866 23 N3 2.9669 4.7189 3.8927 N.2 1 <0> -0.4682 24 C12 4.3011 4.8800 3.7222 C.ar 1 <0> -0.1041 25 C13 4.7697 3.7497 3.0310 C.ar 1 <0> 0.3089 26 N4 6.0636 3.6603 2.7412 N.ar 1 <0> -0.5636 27 C14 6.8984 4.6139 3.0974 C.ar 1 <0> 0.3631 28 N5 6.5057 5.6922 3.7506 N.ar 1 <0> -0.5926 29 C15 5.2298 5.8733 4.0762 C.ar 1 <0> 0.5083 30 N6 4.8280 7.0063 4.7618 N.pl3 1 <0> -0.8173 31 O4 3.7099 0.9103 4.4461 O.3 1 <0> -0.5304 32 O5 2.2189 -1.0228 3.7121 O.3 1 <0> -0.5330 33 H6 1.0001 2.1870 0.0043 H 1 <0> 0.0945 34 H7 -0.5497 2.1708 -0.8711 H 1 <0> 0.0837 35 H8 -0.5327 2.1613 0.9088 H 1 <0> 0.0744 36 H9 -1.6850 -1.7218 0.0089 H 1 <0> 0.0750 37 H10 -2.2099 -0.2804 0.9117 H 1 <0> 0.0833 38 H11 -2.4545 0.9648 -1.2186 H 1 <0> 0.1024 39 H12 -1.9295 -0.4766 -2.1214 H 1 <0> 0.0859 40 H13 -3.4117 -2.3741 -2.2104 H 1 <0> 0.4322 41 H14 -3.3464 -2.5176 -0.5702 H 1 <0> 0.4119 42 H15 0.3692 -0.2535 2.3684 H 1 <0> 0.0953 43 H16 0.8942 -1.6949 1.4656 H 1 <0> 0.1032 44 H17 1.5832 3.2142 3.3505 H 1 <0> 0.2177 45 H18 7.9436 4.5101 2.8464 H 1 <0> 0.2044 46 H19 3.8957 7.1217 5.0036 H 1 <0> 0.4193 47 H20 5.4786 7.6849 5.0005 H 1 <0> 0.4107 48 H21 3.8579 0.2104 5.0968 H 1 <0> 0.3802 49 H22 2.6636 -1.3870 4.4898 H 1 <0> 0.3778 50 H23 -4.8048 -2.4672 -1.3353 H 1 <0> 0.4294 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 11 1 7 3 4 1 8 3 36 1 9 3 37 1 10 4 5 1 11 4 38 1 12 4 39 1 13 5 6 1 14 5 7 1 15 5 10 1 16 7 8 2 17 7 9 1 18 10 40 1 19 10 41 1 20 10 50 1 21 11 12 1 22 11 42 1 23 11 43 1 24 12 13 1 25 12 20 1 26 12 14 1 27 14 15 1 28 14 16 1 29 14 32 1 30 16 17 1 31 16 18 1 32 16 31 1 33 18 19 1 34 18 20 1 35 18 21 1 36 21 25 1 37 21 22 1 38 22 23 2 39 22 44 1 40 23 24 1 41 24 29 ar 42 24 25 ar 43 25 26 ar 44 26 27 ar 45 27 28 ar 46 27 45 1 47 28 29 ar 48 29 30 1 49 30 46 1 50 30 47 1 51 31 48 1 52 32 49 1 @MOLECULE ZINC00901405 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3821 0.0096 C.ar 1 <0> -0.0981 2 C2 1.1647 2.0985 0.0022 C.ar 1 <0> -0.0981 3 C3 2.3850 1.4409 -0.0130 C.ar 1 <0> -0.0670 4 C4 2.4201 0.0516 -0.0208 C.ar 1 <0> -0.1273 5 C5 1.2176 -0.6776 -0.0132 C.ar 1 <0> -0.1273 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0670 7 C7 1.2665 -2.1556 -0.0211 C.2 1 <0> 0.4132 8 O1 0.2365 -2.7998 -0.0152 O.2 1 <0> -0.4213 9 C8 2.5707 -2.8448 -0.0368 C.2 1 <0> -0.1396 10 C9 3.7162 -2.1502 -0.0436 C.2 1 <0> -0.1395 11 C10 3.7080 -0.6750 -0.0365 C.2 1 <0> 0.4132 12 O2 4.7553 -0.0594 -0.0433 O.2 1 <0> -0.4213 13 H1 -0.9612 1.9056 0.0260 H 1 <0> 0.1393 14 H2 1.1373 3.1781 0.0079 H 1 <0> 0.1393 15 H3 3.3052 2.0062 -0.0191 H 1 <0> 0.1440 16 H4 -0.9247 -0.5586 0.0083 H 1 <0> 0.1440 17 H5 2.6025 -3.9244 -0.0424 H 1 <0> 0.1567 18 H6 4.6587 -2.6775 -0.0543 H 1 <0> 0.1567 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 17 1 17 10 11 1 18 10 18 1 19 11 12 2 @MOLECULE ZINC00901461 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0224 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3065 3 C2 0.6263 -0.6188 1.0422 C.ar 1 <0> 0.1020 4 C3 1.1996 0.1358 2.0465 C.ar 1 <0> -0.1715 5 C4 1.8412 -0.5003 3.1155 C.ar 1 <0> -0.0470 6 C5 1.8980 -1.8980 3.1605 C.ar 1 <0> -0.1204 7 C6 1.3233 -2.6429 2.1544 C.ar 1 <0> -0.1088 8 C7 0.6821 -2.0110 1.0972 C.ar 1 <0> 0.0883 9 O2 0.1125 -2.7510 0.1109 O.3 1 <0> -0.4851 10 C8 2.4539 0.2972 4.1876 C.2 1 <0> -0.0164 11 C9 3.0722 -0.3184 5.2176 C.2 1 <0> -0.2101 12 C10 3.6818 0.4752 6.2842 C.2 1 <0> 0.5469 13 O3 3.6317 1.6906 6.2431 O.2 1 <0> -0.5426 14 N1 4.2991 -0.1395 7.3126 N.am 1 <0> -0.7278 15 C11 4.9098 0.6554 8.3810 C.3 1 <0> 0.1239 16 C12 5.5381 -0.2793 9.4166 C.3 1 <0> -0.0906 17 C13 6.1663 0.5383 10.5157 C.ar 1 <0> -0.0936 18 C14 7.4852 0.9396 10.4096 C.ar 1 <0> -0.0960 19 C15 8.0635 1.6887 11.4159 C.ar 1 <0> -0.1432 20 C16 7.3196 2.0389 12.5334 C.ar 1 <0> 0.1048 21 C17 5.9963 1.6354 12.6372 C.ar 1 <0> -0.1431 22 C18 5.4211 0.8907 11.6257 C.ar 1 <0> -0.0959 23 O4 7.8864 2.7754 13.5249 O.3 1 <0> -0.5003 24 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0575 25 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1041 26 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0580 27 H4 1.1535 1.2141 2.0071 H 1 <0> 0.1390 28 H5 2.3925 -2.3923 3.9837 H 1 <0> 0.1350 29 H6 1.3681 -3.7214 2.1900 H 1 <0> 0.1414 30 H7 0.7083 -2.9525 -0.6236 H 1 <0> 0.3901 31 H8 2.4095 1.3757 4.1511 H 1 <0> 0.1373 32 H9 3.1166 -1.3968 5.2541 H 1 <0> 0.1323 33 H10 4.3390 -1.1081 7.3454 H 1 <0> 0.4026 34 H11 5.6804 1.3004 7.9589 H 1 <0> 0.0710 35 H12 4.1459 1.2677 8.8603 H 1 <0> 0.0710 36 H13 4.7675 -0.9244 9.8388 H 1 <0> 0.0816 37 H14 6.3019 -0.8916 8.9373 H 1 <0> 0.0816 38 H15 8.0638 0.6667 9.5395 H 1 <0> 0.1278 39 H16 9.0939 2.0013 11.3329 H 1 <0> 0.1299 40 H17 5.4152 1.9066 13.5062 H 1 <0> 0.1300 41 H18 4.3897 0.5801 11.7040 H 1 <0> 0.1279 42 H19 7.7928 3.7307 13.4078 H 1 <0> 0.3924 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 29 1 16 8 9 1 17 9 30 1 18 10 11 2 19 10 31 1 20 11 12 1 21 11 32 1 22 12 13 2 23 12 14 am 24 14 15 1 25 14 33 1 26 15 16 1 27 15 34 1 28 15 35 1 29 16 17 1 30 16 36 1 31 16 37 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 38 1 36 19 20 ar 37 19 39 1 38 20 21 ar 39 20 23 1 40 21 22 ar 41 21 40 1 42 22 41 1 43 23 42 1 @MOLECULE ZINC00899870 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1088 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1298 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0649 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0776 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1166 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0619 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0644 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> 0.0281 9 H1 -1.8071 -0.0777 -1.9628 H 1 <0> 0.0792 10 C9 -3.1004 -1.6867 -1.4219 C.2 1 <0> 0.4904 11 O1 -4.0696 -1.0849 -0.9919 O.co2 1 <0> -0.6865 12 O2 -3.2270 -2.8228 -1.8458 O.co2 1 <0> -0.6772 13 O3 -0.8034 -1.8796 -2.0819 O.3 1 <0> -0.3234 14 C10 -0.6584 -1.7263 -3.4146 C.2 1 <0> 0.4975 15 O4 -1.3151 -0.8901 -4.0057 O.2 1 <0> -0.5176 16 C11 0.2593 -2.5398 -4.1261 C.2 1 <0> -0.1654 17 C12 0.4045 -2.3863 -5.4604 C.2 1 <0> -0.0272 18 C13 1.3557 -3.2294 -6.1979 C.ar 1 <0> -0.0568 19 C14 2.1082 -4.1961 -5.5207 C.ar 1 <0> -0.0912 20 C15 2.9991 -4.9850 -6.2143 C.ar 1 <0> -0.1299 21 C16 3.1534 -4.8242 -7.5850 C.ar 1 <0> 0.0860 22 C17 2.4075 -3.8634 -8.2669 C.ar 1 <0> 0.0771 23 C18 1.5078 -3.0721 -7.5805 C.ar 1 <0> -0.1068 24 O5 2.5619 -3.7096 -9.6093 O.3 1 <0> -0.4873 25 O6 4.0338 -5.6048 -8.2634 O.3 1 <0> -0.4882 26 O7 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4879 27 O8 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4894 28 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1324 29 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1305 30 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1359 31 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.0815 32 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.1006 33 H7 0.8423 -3.2821 -3.6013 H 1 <0> 0.1388 34 H8 -0.1785 -1.6439 -5.9852 H 1 <0> 0.1410 35 H9 1.9906 -4.3232 -4.4546 H 1 <0> 0.1403 36 H10 3.5795 -5.7303 -5.6908 H 1 <0> 0.1377 37 H11 0.9263 -2.3307 -8.1082 H 1 <0> 0.1402 38 H12 1.9693 -4.2603 -10.1390 H 1 <0> 0.3868 39 H13 3.6517 -6.4263 -8.6014 H 1 <0> 0.3872 40 H14 3.9367 -0.8389 0.8430 H 1 <0> 0.3819 41 H15 3.8938 2.3101 0.8602 H 1 <0> 0.3805 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 14 1 22 14 15 2 23 14 16 1 24 16 17 2 25 16 33 1 26 17 18 1 27 17 34 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 35 1 32 20 21 ar 33 20 36 1 34 21 22 ar 35 21 25 1 36 22 23 ar 37 22 24 1 38 23 37 1 39 24 38 1 40 25 39 1 41 26 40 1 42 27 41 1 @MOLECULE ZINC02562255 15 15 0 0 0 SMALL USER_CHARGES 4-fluoro-3-hydroxy-benzoic acid @ATOM 1 C1 -1.3240 3.3276 0.0323 C.ar 1 <0> -0.0572 2 C2 -2.5291 3.9983 0.0363 C.ar 1 <0> -0.1574 3 C3 -3.7198 3.2908 0.0385 C.ar 1 <0> 0.0637 4 C4 -3.7073 1.8995 0.0304 C.ar 1 <0> 0.0517 5 C5 -2.5041 1.2185 0.0205 C.ar 1 <0> -0.0828 6 C6 -1.3026 1.9313 0.0187 C.ar 1 <0> -0.1078 7 C7 -0.0144 1.2107 0.0087 C.2 1 <0> 0.4904 8 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6262 9 O2 -4.8788 1.2094 0.0318 O.3 1 <0> -0.4904 10 F1 -4.8969 3.9537 0.0482 F 1 <0> -0.1427 11 H1 -0.3972 3.8821 0.0354 H 1 <0> 0.1448 12 H2 -2.5444 5.0782 0.0426 H 1 <0> 0.1347 13 H3 -2.4932 0.1386 0.0146 H 1 <0> 0.1435 14 H4 -5.2135 1.0044 0.9156 H 1 <0> 0.3842 15 O3 1.1431 1.9001 0.0013 O.co2 1 <0> -0.7485 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 15 1 15 9 14 1 @MOLECULE ZINC03871836 56 56 0 0 0 SMALL USER_CHARGES benzyl [1-(1-formylpentylcarbamoyl)-3-methyl-butyl]aminoformate @ATOM 1 C1 -2.4469 0.4649 -0.5260 C.3 1 <0> -0.1546 2 C2 -1.3468 0.2357 0.5124 C.3 1 <0> -0.1250 3 C3 -1.6750 1.0198 1.7846 C.3 1 <0> -0.1214 4 C4 -0.5749 0.7906 2.8230 C.3 1 <0> -0.1233 5 C5 -0.8498 1.6535 4.0561 C.3 1 <0> 0.0916 6 H1 -1.7744 1.4716 4.3908 H 1 <0> 0.1092 7 C6 0.1493 1.3215 5.1344 C.2 1 <0> 0.3264 8 O1 0.8856 2.1788 5.5600 O.2 1 <0> -0.4419 9 N1 -0.7297 3.0691 3.6982 N.am 1 <0> -0.7114 10 C7 -1.3233 4.0094 4.4598 C.2 1 <0> 0.5339 11 O2 -2.0287 3.6801 5.3898 O.2 1 <0> -0.5315 12 C8 -1.1106 5.4700 4.1556 C.3 1 <0> 0.1486 13 H2 -0.0455 5.6982 4.1964 H 1 <0> 0.1184 14 C9 -1.6460 5.7829 2.7570 C.3 1 <0> -0.1265 15 C10 -3.1671 5.6184 2.7446 C.3 1 <0> -0.0969 16 C11 -3.7227 6.1129 1.4075 C.3 1 <0> -0.1455 17 C12 -3.5219 4.1417 2.9296 C.3 1 <0> -0.1783 18 N2 -1.8225 6.2834 5.1444 N.am 1 <0> -0.6911 19 C13 -1.4325 7.5517 5.3803 C.2 1 <0> 0.6543 20 O3 -0.5501 8.0506 4.7102 O.2 1 <0> -0.5697 21 O4 -2.0205 8.2660 6.3584 O.3 1 <0> -0.3615 22 C14 -1.5499 9.6253 6.5561 C.3 1 <0> 0.1307 23 C15 -2.3182 10.2638 7.6843 C.ar 1 <0> -0.1022 24 C16 -3.4843 10.9578 7.4207 C.ar 1 <0> -0.0928 25 C17 -4.1916 11.5394 8.4562 C.ar 1 <0> -0.1237 26 C18 -3.7276 11.4356 9.7542 C.ar 1 <0> -0.1068 27 C19 -2.5584 10.7465 10.0172 C.ar 1 <0> -0.1233 28 C20 -1.8539 10.1604 8.9823 C.ar 1 <0> -0.0926 29 H3 -2.5098 1.5276 -0.7601 H 1 <0> 0.0538 30 H4 -2.2131 -0.0936 -1.4323 H 1 <0> 0.0549 31 H5 -3.4015 0.1241 -0.1252 H 1 <0> 0.0543 32 H6 -1.2839 -0.8269 0.7466 H 1 <0> 0.0634 33 H7 -0.3922 0.5766 0.1116 H 1 <0> 0.0623 34 H8 -1.7378 2.0825 1.5504 H 1 <0> 0.0676 35 H9 -2.6296 0.6790 2.1854 H 1 <0> 0.0681 36 H10 -0.5604 -0.2606 3.1110 H 1 <0> 0.0910 37 H11 0.3902 1.0637 2.3962 H 1 <0> 0.0767 38 H12 0.2068 0.3169 5.5265 H 1 <0> 0.1065 39 H13 -0.2230 3.3295 2.9132 H 1 <0> 0.4065 40 H14 -1.3893 6.8082 2.4907 H 1 <0> 0.0876 41 H15 -1.2006 5.0978 2.0357 H 1 <0> 0.0792 42 H16 -3.6022 6.2011 3.5566 H 1 <0> 0.0729 43 H17 -3.2876 5.5302 0.5955 H 1 <0> 0.0548 44 H18 -4.8063 5.9957 1.3987 H 1 <0> 0.0558 45 H19 -3.4699 7.1649 1.2758 H 1 <0> 0.0543 46 H20 -3.3625 3.8572 3.9696 H 1 <0> 0.0762 47 H21 -4.5676 3.9835 2.6658 H 1 <0> 0.0557 48 H22 -2.8884 3.5323 2.2850 H 1 <0> 0.0574 49 H23 -2.5746 5.9091 5.6293 H 1 <0> 0.4167 50 H24 -0.4882 9.6100 6.8025 H 1 <0> 0.0816 51 H25 -1.7025 10.1992 5.6421 H 1 <0> 0.0818 52 H26 -3.8447 11.0424 6.4061 H 1 <0> 0.1249 53 H27 -5.1048 12.0781 8.2507 H 1 <0> 0.1263 54 H28 -4.2782 11.8932 10.5628 H 1 <0> 0.1253 55 H29 -2.1957 10.6656 11.0312 H 1 <0> 0.1264 56 H30 -0.9405 9.6220 9.1877 H 1 <0> 0.1251 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 38 1 19 9 10 am 20 9 39 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 18 1 26 14 15 1 27 14 40 1 28 14 41 1 29 15 16 1 30 15 17 1 31 15 42 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 46 1 36 17 47 1 37 17 48 1 38 18 19 am 39 18 49 1 40 19 20 2 41 19 21 1 42 21 22 1 43 22 23 1 44 22 50 1 45 22 51 1 46 23 28 ar 47 23 24 ar 48 24 25 ar 49 24 52 1 50 25 26 ar 51 25 53 1 52 26 27 ar 53 26 54 1 54 27 28 ar 55 27 55 1 56 28 56 1 @MOLECULE ZINC03871837 56 56 0 0 0 SMALL USER_CHARGES benzyl [1-(1-formylpentylcarbamoyl)-3-methyl-butyl]aminoformate @ATOM 1 C1 -2.7368 -3.6948 -5.1392 C.3 1 <0> -0.1552 2 C2 -1.2686 -3.6753 -4.7094 C.3 1 <0> -0.1247 3 C3 -0.8392 -2.2343 -4.4263 C.3 1 <0> -0.1207 4 C4 0.6291 -2.2148 -3.9964 C.3 1 <0> -0.1236 5 C5 1.0585 -0.7739 -3.7133 C.3 1 <0> 0.0868 6 H1 0.8701 -0.2064 -4.5148 H 1 <0> 0.1103 7 C6 2.5341 -0.7399 -3.4095 C.2 1 <0> 0.3259 8 O1 2.9216 -0.3278 -2.3425 O.2 1 <0> -0.4385 9 N1 0.3112 -0.2586 -2.5635 N.am 1 <0> -0.7109 10 C7 0.1204 1.0683 -2.4235 C.2 1 <0> 0.5217 11 O2 0.5174 1.8315 -3.2783 O.2 1 <0> -0.5295 12 C8 -0.5863 1.6035 -1.2048 C.3 1 <0> 0.1482 13 H2 -1.4949 1.0275 -1.0294 H 1 <0> 0.1178 14 C9 0.3347 1.4862 0.0114 C.3 1 <0> -0.1212 15 C10 0.6518 0.0120 0.2706 C.3 1 <0> -0.1122 16 C11 1.6956 -0.0970 1.3840 C.3 1 <0> -0.1413 17 C12 -0.6246 -0.7172 0.6950 C.3 1 <0> -0.1558 18 N2 -0.9338 3.0103 -1.4202 N.am 1 <0> -0.6955 19 C13 -1.9907 3.5489 -0.7805 C.2 1 <0> 0.6537 20 O3 -2.6023 2.8942 0.0404 O.2 1 <0> -0.5690 21 O4 -2.3689 4.8125 -1.0509 O.3 1 <0> -0.3613 22 C14 -3.5157 5.3272 -0.3242 C.3 1 <0> 0.1306 23 C15 -3.7886 6.7451 -0.7555 C.ar 1 <0> -0.1026 24 C16 -3.1914 7.7978 -0.0875 C.ar 1 <0> -0.0928 25 C17 -3.4379 9.0982 -0.4861 C.ar 1 <0> -0.1234 26 C18 -4.2895 9.3465 -1.5463 C.ar 1 <0> -0.1066 27 C19 -4.8911 8.2941 -2.2107 C.ar 1 <0> -0.1234 28 C20 -4.6405 6.9934 -1.8154 C.ar 1 <0> -0.0927 29 H3 -3.3544 -3.2817 -4.3417 H 1 <0> 0.0539 30 H4 -2.8594 -3.0953 -6.0412 H 1 <0> 0.0544 31 H5 -3.0428 -4.7214 -5.3409 H 1 <0> 0.0554 32 H6 -0.6510 -4.0884 -5.5069 H 1 <0> 0.0639 33 H7 -1.1461 -4.2748 -3.8073 H 1 <0> 0.0627 34 H8 -1.4568 -1.8212 -3.6287 H 1 <0> 0.0645 35 H9 -0.9617 -1.6348 -5.3283 H 1 <0> 0.0679 36 H10 1.2466 -2.6279 -4.7939 H 1 <0> 0.0919 37 H11 0.7516 -2.8143 -3.0944 H 1 <0> 0.0762 38 H12 3.2452 -1.0841 -4.1459 H 1 <0> 0.1071 39 H13 -0.0464 -0.8723 -1.9029 H 1 <0> 0.4083 40 H14 1.2605 2.0287 -0.1802 H 1 <0> 0.0747 41 H15 -0.1609 1.9102 0.8847 H 1 <0> 0.0860 42 H16 1.0434 -0.4410 -0.6401 H 1 <0> 0.0874 43 H17 1.3040 0.3561 2.2948 H 1 <0> 0.0546 44 H18 1.9215 -1.1472 1.5687 H 1 <0> 0.0566 45 H19 2.6048 0.4225 1.0817 H 1 <0> 0.0564 46 H20 -1.0749 -0.1988 1.5414 H 1 <0> 0.0638 47 H21 -1.3280 -0.7329 -0.1375 H 1 <0> 0.0504 48 H22 -0.3801 -1.7396 0.9834 H 1 <0> 0.0601 49 H23 -0.4032 3.5540 -2.0233 H 1 <0> 0.4174 50 H24 -4.3878 4.7087 -0.5365 H 1 <0> 0.0817 51 H25 -3.3072 5.3064 0.7454 H 1 <0> 0.0820 52 H26 -2.5293 7.6040 0.7435 H 1 <0> 0.1251 53 H27 -2.9681 9.9205 0.0332 H 1 <0> 0.1265 54 H28 -4.4850 10.3627 -1.8554 H 1 <0> 0.1254 55 H29 -5.5567 8.4881 -3.0388 H 1 <0> 0.1265 56 H30 -5.1106 6.1712 -2.3344 H 1 <0> 0.1249 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 38 1 19 9 10 am 20 9 39 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 18 1 26 14 15 1 27 14 40 1 28 14 41 1 29 15 16 1 30 15 17 1 31 15 42 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 46 1 36 17 47 1 37 17 48 1 38 18 19 am 39 18 49 1 40 19 20 2 41 19 21 1 42 21 22 1 43 22 23 1 44 22 50 1 45 22 51 1 46 23 28 ar 47 23 24 ar 48 24 25 ar 49 24 52 1 50 25 26 ar 51 25 53 1 52 26 27 ar 53 26 54 1 54 27 28 ar 55 27 55 1 56 28 56 1 @MOLECULE ZINC19796123 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5386 1.3265 -0.0156 C.3 1 <0> -0.0564 2 N1 0.0207 -0.0467 0.0478 N.4 1 <0> -0.2676 3 C2 0.5070 -0.6975 1.2717 C.3 1 <0> -0.0456 4 C3 -1.4480 -0.0161 0.0600 C.3 1 <0> -0.0407 5 C4 0.4850 -0.7998 -1.1249 C.3 1 <0> -0.0076 6 C5 2.0115 -0.7312 -1.2034 C.3 1 <0> 0.0964 7 O1 2.5777 -1.4543 -0.1086 O.3 1 <0> -0.7702 8 P1 4.1648 -1.5923 0.1240 P.3 1 <0> 2.2709 9 O2 4.8232 -2.1719 -1.1478 O.2 1 <0> -1.0827 10 O3 4.7640 -0.2005 0.4255 O.3 1 <0> -1.0926 11 O4 4.4414 -2.5765 1.3677 O.3 1 <0> -1.0880 12 P2 5.7423 -3.3544 1.9106 P.3 1 <0> 2.2846 13 O5 6.5452 -3.9125 0.7144 O.2 1 <0> -1.0911 14 O6 6.6285 -2.3770 2.7146 O.3 1 <0> -1.1021 15 O7 5.2831 -4.5691 2.8622 O.3 1 <0> -0.7653 16 C6 6.2012 -5.5132 3.4170 C.3 1 <0> 0.1387 17 C7 5.4364 -6.5289 4.2680 C.3 1 <0> 0.0914 18 H1 4.8347 -6.0092 5.0136 H 1 <0> 0.0974 19 C8 6.4278 -7.4805 4.9653 C.3 1 <0> 0.0463 20 H2 7.4504 -7.2546 4.6629 H 1 <0> 0.0933 21 C9 6.0148 -8.8880 4.4703 C.3 1 <0> 0.0351 22 H3 6.6401 -9.2059 3.6360 H 1 <0> 0.1014 23 C10 4.5538 -8.6541 4.0087 C.3 1 <0> 0.2981 24 H4 3.8736 -8.6798 4.8600 H 1 <0> 0.1149 25 O8 4.5888 -7.3305 3.4282 O.3 1 <0> -0.3286 26 N2 4.1631 -9.6503 3.0081 N.am 1 <0> -0.5273 27 C11 3.1757 -10.5453 3.2923 C.2 1 <0> 0.2072 28 C12 2.8232 -11.4609 2.3591 C.2 1 <0> -0.3169 29 C13 3.4901 -11.4616 1.1167 C.2 1 <0> 0.4993 30 N3 4.4454 -10.5708 0.8849 N.2 1 <0> -0.6109 31 C14 4.7774 -9.6731 1.8110 C.2 1 <0> 0.6497 32 O9 5.6558 -8.8611 1.5719 O.2 1 <0> -0.5008 33 N4 3.1524 -12.3810 0.1508 N.pl3 1 <0> -0.8205 34 O10 6.0678 -9.8391 5.5355 O.3 1 <0> -0.5479 35 O11 6.2954 -7.3880 6.3851 O.3 1 <0> -0.5414 36 H5 1.6283 1.3037 -0.0246 H 1 <0> 0.1350 37 H6 0.1777 1.8093 -0.9237 H 1 <0> 0.1172 38 H7 0.1941 1.8853 0.8546 H 1 <0> 0.1180 39 H8 0.0212 -0.2501 2.1388 H 1 <0> 0.1068 40 H9 0.2749 -1.7619 1.2341 H 1 <0> 0.1191 41 H10 1.5859 -0.5635 1.3503 H 1 <0> 0.1432 42 H11 -1.8088 0.4668 -0.8481 H 1 <0> 0.1144 43 H12 -1.8323 -1.0350 0.1070 H 1 <0> 0.1156 44 H13 -1.7925 0.5427 0.9301 H 1 <0> 0.1151 45 H14 0.1722 -1.8402 -1.0358 H 1 <0> 0.1331 46 H15 0.0549 -0.3671 -2.0282 H 1 <0> 0.1334 47 H16 2.3472 -1.1717 -2.1422 H 1 <0> 0.1020 48 H17 2.3313 0.3097 -1.1556 H 1 <0> 0.0771 49 H18 6.7203 -6.0319 2.6110 H 1 <0> 0.0708 50 H19 6.9274 -4.9909 4.0398 H 1 <0> 0.0696 51 H20 2.6799 -10.5248 4.2515 H 1 <0> 0.1725 52 H21 2.0436 -12.1799 2.5633 H 1 <0> 0.1530 53 H22 2.4537 -13.0313 0.3233 H 1 <0> 0.4114 54 H23 3.6130 -12.3789 -0.7029 H 1 <0> 0.4118 55 H24 6.9487 -9.9527 5.9179 H 1 <0> 0.3826 56 H25 6.8963 -7.9662 6.8747 H 1 <0> 0.3780 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 39 1 9 3 40 1 10 3 41 1 11 4 42 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 45 1 16 5 46 1 17 6 7 1 18 6 47 1 19 6 48 1 20 7 8 1 21 8 9 2 22 8 10 1 23 8 11 1 24 11 12 1 25 12 13 2 26 12 14 1 27 12 15 1 28 15 16 1 29 16 17 1 30 16 49 1 31 16 50 1 32 17 18 1 33 17 25 1 34 17 19 1 35 19 20 1 36 19 21 1 37 19 35 1 38 21 22 1 39 21 23 1 40 21 34 1 41 23 24 1 42 23 25 1 43 23 26 1 44 26 31 am 45 26 27 1 46 27 28 2 47 27 51 1 48 28 29 1 49 28 52 1 50 29 30 2 51 29 33 1 52 30 31 1 53 31 32 2 54 33 53 1 55 33 54 1 56 34 55 1 57 35 56 1 @MOLECULE ZINC00901783 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0302 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3684 3 C2 -1.2953 -0.6030 0.0112 C.3 1 <0> 0.2270 4 H1 -1.8946 -0.1599 0.8065 H 1 <0> 0.0614 5 C3 -1.1608 -2.1089 0.2519 C.3 1 <0> 0.0601 6 H2 -0.5279 -2.5461 -0.5204 H 1 <0> 0.0888 7 C4 -2.5499 -2.7524 0.2004 C.3 1 <0> 0.0850 8 H3 -3.1675 -2.3513 1.0039 H 1 <0> 0.0746 9 C5 -3.1976 -2.4353 -1.1510 C.3 1 <0> 0.0876 10 H4 -4.2084 -2.8427 -1.1749 H 1 <0> 0.0856 11 C6 -3.2535 -0.9168 -1.3375 C.3 1 <0> 0.1103 12 H5 -3.8786 -0.4778 -0.5599 H 1 <0> 0.0844 13 O2 -1.9330 -0.3781 -1.2478 O.3 1 <0> -0.3754 14 C7 -3.8448 -0.5929 -2.7109 C.3 1 <0> 0.0885 15 O3 -4.0050 0.8213 -2.8390 O.3 1 <0> -0.5689 16 O4 -2.4227 -3.0184 -2.2005 O.3 1 <0> -0.5459 17 O5 -2.4269 -4.1679 0.3531 O.3 1 <0> -0.5560 18 O6 -0.5748 -2.3369 1.5351 O.3 1 <0> -0.5608 19 H6 1.0053 1.8021 0.0021 H 1 <0> 0.0923 20 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0568 21 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0445 22 H9 -3.1736 -0.9545 -3.4899 H 1 <0> 0.0694 23 H10 -4.8150 -1.0791 -2.8127 H 1 <0> 0.0657 24 H11 -4.3762 1.0999 -3.6874 H 1 <0> 0.3849 25 H12 -2.3419 -3.9802 -2.1420 H 1 <0> 0.3890 26 H13 -2.0180 -4.4396 1.1862 H 1 <0> 0.3954 27 H14 0.3062 -1.9519 1.6392 H 1 <0> 0.3940 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 3 4 1 7 3 13 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 18 1 12 7 8 1 13 7 9 1 14 7 17 1 15 9 10 1 16 9 11 1 17 9 16 1 18 11 12 1 19 11 13 1 20 11 14 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 24 1 25 16 25 1 26 17 26 1 27 18 27 1 @MOLECULE ZINC02522669 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.1700 -4.6057 -0.1771 C.3 1 <0> -0.1450 2 C2 -2.7436 -4.0614 -0.0761 C.3 1 <0> -0.1421 3 C3 -2.7798 -2.5548 -0.0739 C.2 1 <0> 0.5109 4 O1 -3.8315 -1.9732 -0.2372 O.2 1 <0> -0.4896 5 N1 -1.6434 -1.8538 0.1095 N.am 1 <0> -0.5527 6 C4 -1.6940 -0.4619 0.2437 C.ar 1 <0> 0.1484 7 C5 -0.5193 0.2786 0.2615 C.ar 1 <0> -0.1862 8 C6 -0.5727 1.6523 0.3941 C.ar 1 <0> -0.0955 9 C7 -1.7941 2.2904 0.5092 C.ar 1 <0> -0.1364 10 C8 -2.9656 1.5559 0.4923 C.ar 1 <0> -0.0851 11 C9 -2.9193 0.1825 0.3537 C.ar 1 <0> -0.1559 12 C10 -0.3552 -2.5490 0.1684 C.3 1 <0> 0.1259 13 C11 0.3795 -2.1577 1.4538 C.3 1 <0> -0.1795 14 C12 1.7567 -2.8246 1.4708 C.3 1 <0> -0.0013 15 N2 2.5335 -2.3811 0.3071 N.4 1 <0> -0.3871 16 C13 1.8713 -2.8155 -0.9288 C.3 1 <0> -0.0079 17 C14 0.4986 -2.1483 -1.0381 C.3 1 <0> -0.1782 18 C15 3.8811 -2.9625 0.3692 C.3 1 <0> -0.0064 19 C16 4.7309 -2.4036 -0.7737 C.3 1 <0> -0.1003 20 C17 6.1134 -3.0001 -0.7099 C.ar 1 <0> -0.1090 21 C18 7.1017 -2.3767 0.0286 C.ar 1 <0> -0.1100 22 C19 8.3698 -2.9239 0.0871 C.ar 1 <0> -0.1136 23 C20 8.6494 -4.0947 -0.5925 C.ar 1 <0> -0.1037 24 C21 7.6608 -4.7186 -1.3303 C.ar 1 <0> -0.1139 25 C22 6.3916 -4.1737 -1.3853 C.ar 1 <0> -0.1102 26 H1 -4.1438 -5.6953 -0.1787 H 1 <0> 0.0700 27 H2 -4.7529 -4.2575 0.6756 H 1 <0> 0.0658 28 H3 -4.6293 -4.2519 -1.1001 H 1 <0> 0.0681 29 H4 -2.2842 -4.4152 0.8469 H 1 <0> 0.0959 30 H5 -2.1606 -4.4096 -0.9288 H 1 <0> 0.0976 31 H6 0.4349 -0.2192 0.1721 H 1 <0> 0.1211 32 H7 0.3405 2.2288 0.4084 H 1 <0> 0.1268 33 H8 -1.8331 3.3647 0.6128 H 1 <0> 0.1271 34 H9 -3.9179 2.0571 0.5827 H 1 <0> 0.1309 35 H10 -3.8348 -0.3902 0.3354 H 1 <0> 0.1750 36 H11 -0.5215 -3.6262 0.1557 H 1 <0> 0.1190 37 H12 0.4990 -1.0749 1.4896 H 1 <0> 0.1124 38 H13 -0.1963 -2.4897 2.3177 H 1 <0> 0.1214 39 H14 2.2824 -2.5483 2.3848 H 1 <0> 0.1385 40 H15 1.6360 -3.9073 1.4353 H 1 <0> 0.1337 41 H16 2.4817 -2.5325 -1.7863 H 1 <0> 0.1394 42 H17 1.7482 -3.8984 -0.9131 H 1 <0> 0.1347 43 H18 0.0078 -2.4735 -1.9554 H 1 <0> 0.1207 44 H19 0.6206 -1.0652 -1.0541 H 1 <0> 0.1092 45 H20 4.3428 -2.7082 1.3233 H 1 <0> 0.1345 46 H21 3.8138 -4.0464 0.2756 H 1 <0> 0.1333 47 H22 4.2691 -2.6579 -1.7278 H 1 <0> 0.0951 48 H23 4.7982 -1.3197 -0.6800 H 1 <0> 0.0953 49 H24 6.8832 -1.4620 0.5596 H 1 <0> 0.1242 50 H25 9.1422 -2.4364 0.6635 H 1 <0> 0.1296 51 H26 9.6404 -4.5218 -0.5474 H 1 <0> 0.1299 52 H27 7.8794 -5.6331 -1.8616 H 1 <0> 0.1295 53 H28 5.6182 -4.6631 -1.9587 H 1 <0> 0.1235 54 H29 2.6030 -1.3745 0.3142 H 1 <0> 0.4225 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 12 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 32 1 18 9 10 ar 19 9 33 1 20 10 11 ar 21 10 34 1 22 11 35 1 23 12 17 1 24 12 13 1 25 12 36 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 15 1 30 14 39 1 31 14 40 1 32 15 16 1 33 15 18 1 34 15 54 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 43 1 39 17 44 1 40 18 19 1 41 18 45 1 42 18 46 1 43 19 20 1 44 19 47 1 45 19 48 1 46 20 25 ar 47 20 21 ar 48 21 22 ar 49 21 49 1 50 22 23 ar 51 22 50 1 52 23 24 ar 53 23 51 1 54 24 25 ar 55 24 52 1 56 25 53 1 @MOLECULE ZINC18140538 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0464 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0864 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1164 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0467 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1301 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0354 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1364 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.3260 9 O1 -3.3539 -2.9406 -1.0101 O.2 1 <0> -0.4249 10 C6 -3.6104 -2.6188 1.3093 C.3 1 <0> 0.0837 11 O2 -4.9191 -3.1371 1.0625 O.3 1 <0> -0.7397 12 P1 -6.0195 -3.3284 2.2220 P.3 1 <0> 2.1229 13 O3 -5.4210 -4.2114 3.3694 O.2 1 <0> -1.1853 14 O4 -6.4216 -1.9276 2.7967 O.3 1 <0> -1.1834 15 O5 -7.2868 -4.0326 1.6281 O.3 1 <0> -1.1624 16 O6 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5237 17 O7 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5413 18 O8 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5300 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5676 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0554 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0594 22 H6 -3.0919 -3.2641 2.0185 H 1 <0> 0.0713 23 H7 -3.6898 -1.6137 1.7235 H 1 <0> 0.0687 24 H8 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3681 25 H9 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3672 26 H10 0.0804 -0.1829 -2.0137 H 1 <0> 0.3622 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3756 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 24 1 24 17 25 1 25 18 26 1 26 19 27 1 @MOLECULE ZINC00899884 33 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3832 0.0096 C.ar 1 <0> -0.1752 2 C2 1.1658 2.0931 0.0022 C.ar 1 <0> -0.0432 3 C3 2.3867 1.4319 -0.0161 C.ar 1 <0> -0.1757 4 C4 2.4026 0.0467 -0.0315 C.ar 1 <0> 0.1569 5 C5 1.2167 -0.6714 -0.0177 C.ar 1 <0> -0.1742 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1528 7 O1 -1.1627 -0.7040 0.0142 O.3 1 <0> -0.4941 8 O2 3.5857 -0.6243 -0.0737 O.3 1 <0> -0.3046 9 C7 4.6530 0.0564 -0.7402 C.3 1 <0> 0.0712 10 C8 4.9163 1.3827 -0.0277 C.3 1 <0> -0.1034 11 H1 5.3196 1.2229 0.9723 H 1 <0> 0.1199 12 C9 3.6432 2.2469 -0.0116 C.3 1 <0> 0.1369 13 H2 3.6538 2.9056 0.8568 H 1 <0> 0.1065 14 O3 3.7473 3.0193 -1.2208 O.3 1 <0> -0.2842 15 C10 5.0553 3.1645 -1.5361 C.ar 1 <0> 0.1235 16 C11 5.8451 2.2213 -0.8724 C.ar 1 <0> -0.1775 17 C12 7.2212 2.1320 -1.0120 C.ar 1 <0> -0.0329 18 C13 7.7789 3.0724 -1.8797 C.ar 1 <0> -0.0031 19 C14 7.0017 4.0266 -2.5501 C.ar 1 <0> 0.0723 20 C15 5.6179 4.1094 -2.4046 C.ar 1 <0> -0.1157 21 O4 7.8181 4.7934 -3.3127 O.3 1 <0> -0.3030 22 C16 9.1491 4.5617 -2.8082 C.3 1 <0> 0.2115 23 O5 9.0775 3.2444 -2.2245 O.3 1 <0> -0.3043 24 H3 -0.9601 1.9088 0.0260 H 1 <0> 0.1360 25 H4 1.1420 3.1728 0.0103 H 1 <0> 0.1351 26 H5 1.2394 -1.7512 -0.0230 H 1 <0> 0.1425 27 H6 -1.5119 -0.9018 -0.8655 H 1 <0> 0.3976 28 H7 5.5525 -0.5585 -0.7110 H 1 <0> 0.1200 29 H8 4.3732 0.2478 -1.7761 H 1 <0> 0.0718 30 H9 7.8141 1.3946 -0.4912 H 1 <0> 0.1558 31 H10 5.0233 4.8470 -2.9231 H 1 <0> 0.1579 32 H11 9.8746 4.5803 -3.6215 H 1 <0> 0.1339 33 H12 9.4046 5.3021 -2.0501 H 1 <0> 0.0892 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 12 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 27 1 14 8 9 1 15 9 10 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 16 1 20 10 12 1 21 12 13 1 22 12 14 1 23 14 15 1 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 17 18 ar 28 17 30 1 29 18 23 1 30 18 19 ar 31 19 20 ar 32 19 21 1 33 20 31 1 34 21 22 1 35 22 23 1 36 22 32 1 37 22 33 1 @MOLECULE ZINC01700205 20 20 0 0 0 SMALL USER_CHARGES 1-phenylpropan-2-one @ATOM 1 C1 -0.1136 7.3400 -1.6540 C.3 1 <0> -0.1962 2 C2 -0.0909 5.8570 -1.3868 C.2 1 <0> 0.3511 3 O1 -0.0890 5.0773 -2.3090 O.2 1 <0> -0.4462 4 C3 -0.0705 5.3471 0.0311 C.3 1 <0> -0.1252 5 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0811 6 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1094 7 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1182 8 C7 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1198 9 C8 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1178 10 C9 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1099 11 H1 0.8241 7.6808 -1.7220 H 1 <0> 0.0868 12 H2 -0.6390 7.5326 -2.5894 H 1 <0> 0.0863 13 H3 -0.6267 7.8484 -0.8377 H 1 <0> 0.0860 14 H4 -0.8869 5.6668 0.5120 H 1 <0> 0.0976 15 H5 0.8193 5.7197 0.5385 H 1 <0> 0.1082 16 H6 2.0842 3.7181 0.0017 H 1 <0> 0.1199 17 H7 2.1175 1.2560 -0.0115 H 1 <0> 0.1229 18 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1225 19 H9 -2.1469 1.1980 0.0188 H 1 <0> 0.1230 20 H10 -2.1802 3.6600 0.0414 H 1 <0> 0.1196 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 14 1 9 4 15 1 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 6 16 1 14 7 8 ar 15 7 17 1 16 8 9 ar 17 8 18 1 18 9 10 ar 19 9 19 1 20 10 20 1 @MOLECULE ZINC06661404 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0256 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> -0.0257 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.5280 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.2064 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5638 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4282 7 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0361 8 C5 2.7000 3.4183 1.1763 C.3 1 <0> -0.0375 9 H2 2.2107 3.1209 2.1039 H 1 <0> 0.1277 10 C6 3.0793 4.8747 1.2530 C.2 1 <0> 0.4894 11 O1 2.2526 5.7028 1.5956 O.co2 1 <0> -0.6387 12 O2 4.2130 5.2250 0.9725 O.co2 1 <0> -0.6723 13 N3 3.9087 2.6072 0.9785 N.4 1 <0> -0.6109 14 H3 -0.8922 1.9965 0.0253 H 1 <0> 0.1843 15 H4 1.6529 -1.4057 -0.0218 H 1 <0> 0.2144 16 H5 2.2605 3.4145 -0.9326 H 1 <0> 0.0926 17 H6 0.8868 3.8690 0.1039 H 1 <0> 0.1202 18 H7 4.3616 2.8825 0.1199 H 1 <0> 0.4278 19 H8 4.5400 2.7500 1.7525 H 1 <0> 0.4248 20 H9 3.6547 1.6321 0.9271 H 1 <0> 0.4225 @BOND 1 1 5 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 15 1 9 5 6 1 10 7 8 1 11 7 16 1 12 7 17 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 18 1 19 13 19 1 20 13 20 1 @MOLECULE ZINC04726901 28 28 0 0 0 SMALL USER_CHARGES 6-(1,2-dihydroxyethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.0736 5.0407 -1.1170 C.3 1 <0> 0.0460 2 C2 0.3192 3.5326 -1.1965 C.3 1 <0> 0.1283 3 H1 0.8606 3.3005 -2.1136 H 1 <0> 0.1150 4 C3 1.1462 3.0862 0.0109 C.3 1 <0> 0.0781 5 H2 2.1349 3.5426 -0.0370 H 1 <0> 0.0803 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0978 7 H3 1.8238 1.2528 -0.8984 H 1 <0> 0.0699 8 C5 2.0644 1.1167 1.2403 C.3 1 <0> 0.0748 9 H4 3.0711 1.5334 1.2087 H 1 <0> 0.0751 10 C6 1.3385 1.6246 2.4915 C.3 1 <0> 0.0636 11 H5 1.9142 1.3608 3.3786 H 1 <0> 0.0666 12 C7 1.1963 3.1467 2.4079 C.3 1 <0> 0.2406 13 H6 2.1857 3.6038 2.3913 H 1 <0> 0.0572 14 O1 0.4913 3.4930 1.2141 O.3 1 <0> -0.3880 15 O2 0.4710 3.6207 3.5442 O.3 1 <0> -0.5410 16 O3 0.0425 1.0275 2.5682 O.3 1 <0> -0.5218 17 O4 2.1367 -0.3101 1.2733 O.3 1 <0> -0.5467 18 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5110 19 O6 -0.9337 2.8453 -1.1961 O.3 1 <0> -0.5243 20 O7 -0.5974 5.4771 -2.3007 O.3 1 <0> -0.5642 21 H7 -0.5437 5.2629 -0.2465 H 1 <0> 0.0572 22 H8 1.0278 5.5600 -1.0278 H 1 <0> 0.0491 23 H9 0.3422 4.5790 3.5568 H 1 <0> 0.3933 24 H10 -0.4750 1.3078 3.3354 H 1 <0> 0.3799 25 H11 2.6168 -0.6621 2.0353 H 1 <0> 0.3849 26 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3786 27 H13 -1.4701 3.0059 -0.4077 H 1 <0> 0.3801 28 H14 -0.7858 6.4254 -2.3191 H 1 <0> 0.3804 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 1 15 8 10 1 16 8 17 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 28 20 28 1 @MOLECULE ZINC04726902 28 28 0 0 0 SMALL USER_CHARGES 6-(1,2-dihydroxyethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 3.7980 5.8726 0.2174 C.3 1 <0> 0.0476 2 C2 2.4060 5.2415 0.1478 C.3 1 <0> 0.1233 3 H1 1.8379 5.5157 1.0367 H 1 <0> 0.1274 4 C3 2.5394 3.7189 0.0773 C.3 1 <0> 0.0845 5 H2 3.1079 3.4444 -0.8112 H 1 <0> 0.0751 6 C4 1.1466 3.0871 0.0077 C.3 1 <0> 0.0960 7 H3 0.6442 3.4126 -0.9032 H 1 <0> 0.0782 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0754 9 H4 1.8253 1.2506 -0.8967 H 1 <0> 0.0765 10 C6 2.0620 1.1233 1.2442 C.3 1 <0> 0.0624 11 H5 2.2141 0.0443 1.2176 H 1 <0> 0.0683 12 C7 3.4194 1.8309 1.2660 C.3 1 <0> 0.2397 13 H6 3.9994 1.5317 0.3930 H 1 <0> 0.0580 14 O1 3.2180 3.2455 1.2424 O.3 1 <0> -0.3825 15 O2 4.1259 1.4699 2.4545 O.3 1 <0> -0.5401 16 O3 1.3218 1.4737 2.4153 O.3 1 <0> -0.5225 17 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5468 18 O5 0.3810 3.4894 1.1452 O.3 1 <0> -0.5272 19 O6 1.7262 5.7145 -1.0167 O.3 1 <0> -0.5370 20 O7 3.6724 7.2843 0.4002 O.3 1 <0> -0.5626 21 H7 4.3493 5.4454 1.0551 H 1 <0> 0.0642 22 H8 4.3344 5.6728 -0.7103 H 1 <0> 0.0454 23 H9 4.9963 1.8833 2.5356 H 1 <0> 0.3938 24 H10 1.7549 1.2251 3.2433 H 1 <0> 0.3808 25 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3854 26 H12 -0.5129 3.1214 1.1679 H 1 <0> 0.3850 27 H13 2.1760 5.5056 -1.8469 H 1 <0> 0.3709 28 H14 4.5177 7.7508 0.4532 H 1 <0> 0.3809 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 1 15 8 10 1 16 8 17 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 28 20 28 1 @MOLECULE ZINC04726903 28 28 0 0 0 SMALL USER_CHARGES 6-(1,2-dihydroxyethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 5.4152 3.2370 2.5995 C.3 1 <0> 0.0469 2 C2 4.6862 3.7660 1.3627 C.3 1 <0> 0.1220 3 H1 5.2283 3.4667 0.4657 H 1 <0> 0.1084 4 C3 3.2701 3.1883 1.3194 C.3 1 <0> 0.0727 5 H2 2.7277 3.4879 2.2161 H 1 <0> 0.0901 6 C4 2.5410 3.7164 0.0811 C.3 1 <0> 0.0977 7 H3 3.1043 3.4520 -0.8137 H 1 <0> 0.0751 8 C5 1.1461 3.0871 0.0109 C.3 1 <0> 0.0822 9 H4 0.6427 3.4145 -0.8988 H 1 <0> 0.0667 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0543 11 H5 1.8238 1.2528 -0.8984 H 1 <0> 0.0853 12 C7 2.0640 1.1169 1.2396 C.3 1 <0> 0.2321 13 H6 2.2039 0.0363 1.2130 H 1 <0> 0.1026 14 O1 3.3389 1.7623 1.2581 O.3 1 <0> -0.3839 15 O2 1.3319 1.4739 2.4138 O.3 1 <0> -0.5481 16 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5493 17 O4 0.3842 3.4876 1.1515 O.3 1 <0> -0.5316 18 O5 2.4212 5.1377 0.1674 O.3 1 <0> -0.5286 19 O6 4.6172 5.1920 1.4240 O.3 1 <0> -0.5241 20 O7 6.7729 3.6824 2.5790 O.3 1 <0> -0.5645 21 H7 4.9239 3.6102 3.4981 H 1 <0> 0.0472 22 H8 5.3902 2.1473 2.5976 H 1 <0> 0.0613 23 H9 1.7664 1.2218 3.2400 H 1 <0> 0.3805 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3863 25 H11 -0.5096 3.1193 1.1766 H 1 <0> 0.3838 26 H12 1.9680 5.5407 -0.5859 H 1 <0> 0.3799 27 H13 4.1473 5.5302 2.1985 H 1 <0> 0.3749 28 H14 7.2963 3.3837 3.3352 H 1 <0> 0.3802 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 1 15 8 10 1 16 8 17 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 28 20 28 1 @MOLECULE ZINC04528669 20 21 0 0 0 SMALL USER_CHARGES 2-(1H-indol-3-yl)-2-oxo-acetic acid @ATOM 1 C1 -0.6274 -2.3150 -0.0030 C.ar 1 <0> -0.1455 2 C2 0.7111 -2.6779 -0.0178 C.ar 1 <0> -0.1133 3 C3 1.6993 -1.7172 -0.0227 C.ar 1 <0> -0.1264 4 C4 1.3572 -0.3689 -0.0129 C.ar 1 <0> 0.0694 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0628 6 C6 -0.9862 -0.9841 0.0066 C.ar 1 <0> -0.0692 7 C7 -0.0179 1.4716 0.0101 C.2 1 <0> -0.2604 8 C8 1.3048 1.8738 -0.0003 C.2 1 <0> 0.1463 9 N1 2.1046 0.7924 -0.0138 N.pl3 1 <0> -0.5812 10 H1 3.0741 0.8240 -0.0234 H 1 <0> 0.4156 11 C9 -1.1983 2.3341 0.0207 C.2 1 <0> 0.3848 12 O1 -2.3101 1.8427 0.0236 O.2 1 <0> -0.4581 13 C10 -1.0384 3.8169 0.0280 C.2 1 <0> 0.4413 14 O2 0.0709 4.3072 0.0251 O.co2 1 <0> -0.6174 15 H2 -1.3917 -3.0781 0.0007 H 1 <0> 0.1207 16 H3 0.9816 -3.7235 -0.0251 H 1 <0> 0.1212 17 H4 2.7385 -2.0109 -0.0338 H 1 <0> 0.1165 18 H5 -2.0290 -0.7032 0.0180 H 1 <0> 0.1302 19 H6 1.6439 2.8992 0.0019 H 1 <0> 0.2067 20 O3 -2.1249 4.6107 0.0377 O.co2 1 <0> -0.7182 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 2 19 11 13 1 20 13 14 2 21 13 20 1 @MOLECULE ZINC04726904 28 28 0 0 0 SMALL USER_CHARGES 6-(1,2-dihydroxyethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 5.4522 3.1505 2.5300 C.3 1 <0> 0.0471 2 C2 4.6843 3.7702 1.3608 C.3 1 <0> 0.1252 3 H1 4.6318 4.8509 1.4925 H 1 <0> 0.1252 4 C3 3.2683 3.1923 1.3172 C.3 1 <0> 0.0717 5 H2 2.7245 3.4946 2.2122 H 1 <0> 0.0962 6 C4 2.5408 3.7166 0.0764 C.3 1 <0> 0.0978 7 H3 3.1054 3.4496 -0.8169 H 1 <0> 0.0842 8 C5 1.1461 3.0871 0.0077 C.3 1 <0> 0.0818 9 H4 0.6435 3.4127 -0.9031 H 1 <0> 0.0668 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0550 11 H5 1.8247 1.2511 -0.8973 H 1 <0> 0.0855 12 C7 2.0623 1.1207 1.2420 C.3 1 <0> 0.2331 13 H6 2.2023 0.0400 1.2188 H 1 <0> 0.1019 14 O1 3.3371 1.7661 1.2603 O.3 1 <0> -0.3897 15 O2 1.3287 1.4814 2.4141 O.3 1 <0> -0.5477 16 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5492 17 O4 0.3831 3.4899 1.1469 O.3 1 <0> -0.5317 18 O5 2.4196 5.1381 0.1590 O.3 1 <0> -0.5423 19 O6 5.3584 3.4718 0.1366 O.3 1 <0> -0.5468 20 O7 6.7333 3.7738 2.6422 O.3 1 <0> -0.5651 21 H7 4.8926 3.3016 3.4531 H 1 <0> 0.0534 22 H8 5.5819 2.0826 2.3544 H 1 <0> 0.0562 23 H9 1.7621 1.2318 3.2417 H 1 <0> 0.3808 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3863 25 H11 -0.5107 3.1216 1.1718 H 1 <0> 0.3839 26 H12 1.9632 5.5383 -0.5938 H 1 <0> 0.3846 27 H13 5.4417 2.5258 -0.0461 H 1 <0> 0.3754 28 H14 7.2762 3.4296 3.3646 H 1 <0> 0.3805 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 1 15 8 10 1 16 8 17 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 28 20 28 1 @MOLECULE ZINC34404992 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0185 1.3752 -0.0252 C.ar 1 <0> -0.1399 2 C2 0.3110 0.5446 1.0301 C.ar 1 <0> -0.1132 3 C3 1.5170 -0.1286 1.0306 C.ar 1 <0> -0.1397 4 C4 2.3991 0.0295 -0.0302 C.ar 1 <0> 0.1900 5 C5 2.0653 0.8644 -1.0885 C.ar 1 <0> -0.0941 6 C6 0.8578 1.5348 -1.0829 C.ar 1 <0> -0.1115 7 N1 3.6221 -0.6508 -0.0325 N.am 1 <0> -0.5554 8 C7 3.6485 -2.1106 0.0882 C.3 1 <0> 0.0344 9 C8 3.5891 -2.7293 -1.2846 C.2 1 <0> 0.4763 10 O1 3.5302 -2.0169 -2.2723 O.co2 1 <0> -0.6737 11 O2 3.6000 -3.9423 -1.4076 O.co2 1 <0> -0.6966 12 C9 4.7756 0.0370 -0.1458 C.2 1 <0> 0.7203 13 O3 4.7613 1.2528 -0.1428 O.2 1 <0> -0.6030 14 N2 5.9449 -0.6228 -0.2625 N.am 1 <0> -0.8615 15 H1 -0.9640 1.8970 -0.0253 H 1 <0> 0.1171 16 H2 -0.3753 0.4223 1.8550 H 1 <0> 0.1197 17 H3 1.7739 -0.7769 1.8553 H 1 <0> 0.1196 18 H4 2.7494 0.9897 -1.9147 H 1 <0> 0.1246 19 H5 0.5976 2.1843 -1.9057 H 1 <0> 0.1201 20 H6 4.5686 -2.4174 0.5855 H 1 <0> 0.0759 21 H7 2.7910 -2.4423 0.6737 H 1 <0> 0.0817 22 H8 5.9506 -1.5897 -0.3406 H 1 <0> 0.4012 23 H9 6.7809 -0.1309 -0.2683 H 1 <0> 0.4078 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 12 am 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 2 19 9 11 1 20 12 13 2 21 12 14 am 22 14 22 1 23 14 23 1 @MOLECULE ZINC04523265 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3763 0.0096 C.ar 1 <0> -0.0731 2 C2 1.1642 2.0977 0.0022 C.ar 1 <0> -0.1360 3 C3 2.3863 1.4491 -0.0177 C.ar 1 <0> -0.0210 4 C4 2.4108 0.0542 -0.0349 C.ar 1 <0> -0.1813 5 C5 1.2158 -0.6760 -0.0203 C.ar 1 <0> 0.1653 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1544 7 O1 1.2448 -2.0322 -0.0278 O.3 1 <0> -0.4833 8 C7 3.7070 -0.6529 -0.0811 C.2 1 <0> 0.4345 9 O2 3.7889 -1.8334 0.2001 O.2 1 <0> -0.4168 10 C8 4.9003 0.1205 -0.4803 C.ar 1 <0> -0.1802 11 C9 4.8581 1.5149 -0.4579 C.ar 1 <0> -0.0209 12 C10 5.9793 2.2261 -0.8475 C.ar 1 <0> -0.0808 13 C11 7.1293 1.5667 -1.2442 C.ar 1 <0> -0.0466 14 C12 7.1794 0.1870 -1.2606 C.ar 1 <0> -0.1366 15 C13 6.0654 -0.5469 -0.8789 C.ar 1 <0> 0.1592 16 O3 6.1041 -1.9027 -0.8927 O.3 1 <0> -0.4782 17 C14 8.3388 2.3622 -1.6630 C.3 1 <0> 0.1165 18 O4 9.1611 2.6150 -0.5220 O.3 1 <0> -0.5558 19 C15 3.6414 2.2675 -0.0115 C.3 1 <0> 0.0006 20 H1 3.5012 3.1243 -0.6706 H 1 <0> 0.1262 21 C16 3.8806 2.7838 1.4088 C.3 1 <0> 0.1159 22 H2 3.9852 1.9391 2.0898 H 1 <0> 0.0713 23 C17 2.6940 3.6472 1.8448 C.3 1 <0> 0.0860 24 H3 1.7897 3.0390 1.8673 H 1 <0> 0.0780 25 C18 2.9679 4.2091 3.2432 C.3 1 <0> 0.0781 26 H4 3.0490 3.3887 3.9563 H 1 <0> 0.0744 27 C19 4.2813 4.9968 3.2167 C.3 1 <0> 0.0539 28 H5 4.5123 5.3537 4.2204 H 1 <0> 0.0642 29 C20 5.4067 4.0812 2.7278 C.3 1 <0> 0.0613 30 H6 5.5313 3.2536 3.4261 H 1 <0> 0.0707 31 O5 5.0747 3.5684 1.4359 O.3 1 <0> -0.3327 32 C21 6.7107 4.8768 2.6415 C.3 1 <0> 0.0833 33 O6 7.7833 3.9975 2.2978 O.3 1 <0> -0.5496 34 O7 4.1521 6.1112 2.3316 O.3 1 <0> -0.5239 35 O8 1.8976 5.0737 3.6291 O.3 1 <0> -0.5504 36 O9 2.5223 4.7242 0.9213 O.3 1 <0> -0.5273 37 H7 -0.9620 1.8982 0.0260 H 1 <0> 0.1354 38 H8 1.1316 3.1772 0.0117 H 1 <0> 0.1437 39 H9 -0.9245 -0.5588 0.0137 H 1 <0> 0.1384 40 H10 1.2668 -2.4300 0.8533 H 1 <0> 0.3995 41 H11 5.9565 3.3058 -0.8422 H 1 <0> 0.1380 42 H12 8.0824 -0.3190 -1.5685 H 1 <0> 0.1361 43 H13 5.8296 -2.2955 -1.7326 H 1 <0> 0.3930 44 H14 8.9068 1.7976 -2.4024 H 1 <0> 0.0555 45 H15 8.0183 3.3094 -2.0969 H 1 <0> 0.0580 46 H16 9.9597 3.1239 -0.7178 H 1 <0> 0.3787 47 H17 6.6152 5.6492 1.8783 H 1 <0> 0.0573 48 H18 6.9169 5.3421 3.6054 H 1 <0> 0.0579 49 H19 8.6427 4.4349 2.2255 H 1 <0> 0.3809 50 H20 4.9486 6.6556 2.2658 H 1 <0> 0.3704 51 H21 2.0055 5.4658 4.5064 H 1 <0> 0.3841 52 H22 1.7862 5.3132 1.1365 H 1 <0> 0.3831 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 19 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 39 1 13 7 40 1 14 8 9 2 15 8 10 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 19 1 20 12 13 ar 21 12 41 1 22 13 14 ar 23 13 17 1 24 14 15 ar 25 14 42 1 26 15 16 1 27 16 43 1 28 17 18 1 29 17 44 1 30 17 45 1 31 18 46 1 32 19 20 1 33 19 21 1 34 21 22 1 35 21 31 1 36 21 23 1 37 23 24 1 38 23 25 1 39 23 36 1 40 25 26 1 41 25 27 1 42 25 35 1 43 27 28 1 44 27 29 1 45 27 34 1 46 29 30 1 47 29 31 1 48 29 32 1 49 32 33 1 50 32 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 @MOLECULE ZINC00901012 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0319 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.4795 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0204 4 H1 -1.9129 -0.0898 0.8617 H 1 <0> 0.1241 5 C3 -1.3560 -2.0379 0.1298 C.3 1 <0> -0.1946 6 C4 -0.7758 -2.4315 1.4637 C.2 1 <0> 0.4882 7 O1 -0.4120 -1.5717 2.2479 O.co2 1 <0> -0.7070 8 O2 -0.6701 -3.6098 1.7588 O.co2 1 <0> -0.6759 9 C5 -2.0674 -0.1162 -1.2666 C.2 1 <0> 0.4931 10 O3 -1.4221 0.0172 -2.2924 O.co2 1 <0> -0.6851 11 O4 -3.2722 0.0711 -1.2756 O.co2 1 <0> -0.6551 12 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1043 13 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1169 14 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1075 15 H5 0.4744 -0.3295 -0.8281 H 1 <0> 0.4152 16 H6 -2.3729 -2.4220 0.0483 H 1 <0> 0.0994 17 H7 -0.7446 -2.4558 -0.6700 H 1 <0> 0.0772 18 H8 0.4901 -0.3383 0.8195 H 1 <0> 0.4235 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 9 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 7 2 15 6 8 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC00895664 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1999 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3463 3 O1 0.0202 -0.6134 1.0444 O.2 1 <0> -0.4372 4 C3 -0.0002 -0.7505 -1.3071 C.3 1 <0> 0.0227 5 O2 0.0214 -2.1567 -1.0538 O.3 1 <0> -0.5573 6 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0990 7 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0870 8 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0901 9 H4 -0.8991 -0.4962 -1.8688 H 1 <0> 0.0818 10 H5 0.8807 -0.4720 -1.8857 H 1 <0> 0.0819 11 H6 0.0212 -2.7004 -1.8534 H 1 <0> 0.3857 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 9 1 9 4 10 1 10 5 11 1 @MOLECULE ZINC00113791 23 23 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-fluorophenyl)-propanoic acid @ATOM 1 C1 1.1505 3.5924 0.0099 C.ar 1 <0> -0.1248 2 C2 -0.0554 4.2688 0.0241 C.ar 1 <0> -0.0833 3 C3 -1.2436 3.5635 0.0312 C.ar 1 <0> -0.1476 4 C4 -1.2264 2.1789 0.0197 C.ar 1 <0> 0.1123 5 C5 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1513 6 C6 1.1690 2.2104 0.0028 C.ar 1 <0> -0.1031 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0818 8 C8 -0.2279 -0.5251 1.4221 C.3 1 <0> -0.0117 9 H1 -1.1526 -0.1051 1.8179 H 1 <0> 0.1376 10 C9 -0.3300 -2.0284 1.3953 C.2 1 <0> 0.4555 11 O1 0.6231 -2.7042 1.7032 O.co2 1 <0> -0.6153 12 F1 -2.3876 1.4883 0.0214 F 1 <0> -0.1259 13 H2 2.0787 4.1445 0.0040 H 1 <0> 0.1351 14 H3 -0.0686 5.3487 0.0293 H 1 <0> 0.1377 15 H4 -2.1854 4.0920 0.0419 H 1 <0> 0.1415 16 H5 2.1115 1.6831 -0.0083 H 1 <0> 0.1352 17 H6 -0.7864 -0.3745 -0.6531 H 1 <0> 0.1232 18 H7 0.9692 -0.3523 -0.3606 H 1 <0> 0.0986 19 H8 1.7665 -0.5030 1.9322 H 1 <0> 0.4339 20 H9 0.9473 0.8782 2.3645 H 1 <0> 0.4179 21 O2 -1.4797 -2.6166 1.0293 O.co2 1 <0> -0.6965 22 N1 0.8900 -0.1368 2.3000 N.4 1 <0> -0.6250 23 H10 0.7327 -0.5237 3.2380 H 1 <0> 0.4378 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 22 1 19 10 11 2 20 10 21 1 21 19 22 1 22 20 22 1 23 22 23 1 @MOLECULE ZINC32793028 109 108 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1544 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1265 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1209 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1219 5 C5 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1199 6 C6 1.5236 -4.0774 2.4642 C.3 1 <0> -0.1220 7 C7 2.2636 -4.5842 3.7038 C.3 1 <0> -0.1189 8 C8 2.2843 -6.1141 3.6954 C.3 1 <0> -0.1234 9 C9 3.0243 -6.6209 4.9349 C.3 1 <0> -0.1176 10 C10 3.0450 -8.1508 4.9265 C.3 1 <0> -0.1249 11 C11 3.7850 -8.6576 6.1660 C.3 1 <0> -0.1156 12 C12 3.8058 -10.1874 6.1576 C.3 1 <0> -0.1178 13 C13 4.5458 -10.6943 7.3971 C.3 1 <0> -0.1101 14 C14 4.5662 -12.2011 7.3888 C.2 1 <0> 0.4489 15 O1 4.0426 -12.8074 6.4843 O.2 1 <0> -0.5125 16 O2 5.1661 -12.8697 8.3863 O.3 1 <0> -0.3046 17 C15 5.1474 -14.2967 8.3140 C.3 1 <0> 0.0797 18 C16 5.8739 -14.8784 9.5285 C.3 1 <0> 0.0861 19 C17 5.2488 -14.3242 10.8103 C.3 1 <0> 0.1227 20 O3 5.2628 -12.8959 10.7682 O.3 1 <0> -0.7360 21 P1 4.6817 -11.9779 11.9563 P.3 1 <0> 2.2184 22 O4 3.2168 -12.3754 12.2448 O.2 1 <0> -1.0937 23 O5 5.5318 -12.1846 13.2297 O.3 1 <0> -1.0876 24 O6 4.7411 -10.4302 11.5168 O.3 1 <0> -0.7663 25 C18 4.2013 -9.3737 12.3132 C.3 1 <0> 0.0942 26 C19 4.4260 -8.0358 11.6058 C.3 1 <0> -0.0062 27 N1 3.6588 -8.0092 10.3533 N.4 1 <0> -0.6378 28 O7 7.2550 -14.5153 9.4764 O.3 1 <0> -0.3317 29 C20 8.1308 -15.3687 10.0299 C.2 1 <0> 0.4577 30 O8 7.7378 -16.3902 10.5417 O.2 1 <0> -0.5061 31 C21 9.6042 -15.0527 10.0130 C.3 1 <0> -0.1123 32 C22 10.3753 -16.1794 10.7035 C.3 1 <0> -0.1112 33 C23 11.8712 -15.8587 10.6864 C.3 1 <0> -0.1189 34 C24 12.6423 -16.9853 11.3769 C.3 1 <0> -0.1208 35 C25 14.1382 -16.6646 11.3597 C.3 1 <0> -0.1196 36 C26 14.9094 -17.7913 12.0502 C.3 1 <0> -0.1213 37 C27 16.4053 -17.4705 12.0331 C.3 1 <0> -0.1201 38 C28 17.1764 -18.5972 12.7236 C.3 1 <0> -0.1210 39 C29 18.6723 -18.2764 12.7064 C.3 1 <0> -0.1204 40 C30 19.4435 -19.4031 13.3970 C.3 1 <0> -0.1214 41 C31 20.9394 -19.0823 13.3798 C.3 1 <0> -0.1211 42 C32 21.7105 -20.2090 14.0703 C.3 1 <0> -0.1263 43 C33 23.2064 -19.8883 14.0532 C.3 1 <0> -0.1541 44 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0534 45 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0540 46 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 47 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0605 48 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0606 49 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0605 50 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0602 51 H8 -0.2598 -2.4180 1.2409 H 1 <0> 0.0608 52 H9 1.2730 -2.3923 0.3363 H 1 <0> 0.0611 53 H10 2.5254 -2.1703 2.4649 H 1 <0> 0.0603 54 H11 0.9926 -2.1961 3.3695 H 1 <0> 0.0597 55 H12 0.5010 -4.4547 2.4720 H 1 <0> 0.0610 56 H13 2.0337 -4.4289 1.5675 H 1 <0> 0.0615 57 H14 3.2861 -4.2070 3.6960 H 1 <0> 0.0602 58 H15 1.7534 -4.2327 4.6006 H 1 <0> 0.0588 59 H16 1.2617 -6.4914 3.7031 H 1 <0> 0.0619 60 H17 2.7945 -6.4656 2.7986 H 1 <0> 0.0629 61 H18 4.0469 -6.2436 4.9271 H 1 <0> 0.0611 62 H19 2.5141 -6.2694 5.8317 H 1 <0> 0.0568 63 H20 2.0224 -8.5280 4.9342 H 1 <0> 0.0652 64 H21 3.5552 -8.5023 4.0297 H 1 <0> 0.0673 65 H22 4.8076 -8.2803 6.1583 H 1 <0> 0.0668 66 H23 3.2748 -8.3061 7.0628 H 1 <0> 0.0500 67 H24 2.7832 -10.5647 6.1653 H 1 <0> 0.0758 68 H25 4.3160 -10.5389 5.2608 H 1 <0> 0.0787 69 H26 5.5684 -10.3170 7.3894 H 1 <0> 0.1071 70 H27 4.0356 -10.3427 8.2939 H 1 <0> 0.0865 71 H28 4.1151 -14.6467 8.3061 H 1 <0> 0.0895 72 H29 5.6479 -14.6209 7.4016 H 1 <0> 0.0764 73 H30 5.7832 -15.9646 9.5202 H 1 <0> 0.1182 74 H31 4.2203 -14.6752 10.8942 H 1 <0> 0.0730 75 H32 5.8214 -14.6680 11.6718 H 1 <0> 0.0644 76 H33 3.1326 -9.5349 12.4547 H 1 <0> 0.0813 77 H34 4.6982 -9.3597 13.2833 H 1 <0> 0.1025 78 H35 4.0948 -7.2229 12.2521 H 1 <0> 0.1449 79 H36 5.4866 -7.9152 11.3849 H 1 <0> 0.1409 80 H37 2.6771 -8.1208 10.5578 H 1 <0> 0.4340 81 H38 3.8070 -7.1269 9.8868 H 1 <0> 0.4314 82 H39 9.9439 -14.9590 8.9815 H 1 <0> 0.1039 83 H40 9.7808 -14.1153 10.5403 H 1 <0> 0.1074 84 H41 10.0356 -16.2732 11.7350 H 1 <0> 0.0745 85 H42 10.1987 -17.1169 10.1762 H 1 <0> 0.0717 86 H43 12.2109 -15.7649 9.6549 H 1 <0> 0.0631 87 H44 12.0478 -14.9212 11.2137 H 1 <0> 0.0648 88 H45 12.3027 -17.0791 12.4083 H 1 <0> 0.0636 89 H46 12.4657 -17.9228 10.8496 H 1 <0> 0.0622 90 H47 14.4779 -16.5708 10.3283 H 1 <0> 0.0601 91 H48 14.3149 -15.7271 11.8870 H 1 <0> 0.0610 92 H49 14.5697 -17.8850 13.0817 H 1 <0> 0.0613 93 H50 14.7327 -18.7287 11.5229 H 1 <0> 0.0605 94 H51 16.7450 -17.3768 11.0016 H 1 <0> 0.0598 95 H52 16.5819 -16.5330 12.5604 H 1 <0> 0.0603 96 H53 16.8367 -18.6909 13.7551 H 1 <0> 0.0607 97 H54 16.9998 -19.5347 12.1963 H 1 <0> 0.0603 98 H55 19.0120 -18.1827 11.6750 H 1 <0> 0.0600 99 H56 18.8490 -17.3390 13.2338 H 1 <0> 0.0603 100 H57 19.1038 -19.4969 14.4284 H 1 <0> 0.0607 101 H58 19.2668 -20.3406 12.8696 H 1 <0> 0.0604 102 H59 21.2791 -18.9886 12.3483 H 1 <0> 0.0603 103 H60 21.1160 -18.1449 13.9071 H 1 <0> 0.0604 104 H61 21.3708 -20.3028 15.1018 H 1 <0> 0.0604 105 H62 21.5339 -21.1465 13.5430 H 1 <0> 0.0602 106 H63 23.5461 -19.7945 13.0217 H 1 <0> 0.0531 107 H64 23.3830 -18.9508 14.5805 H 1 <0> 0.0532 108 H65 23.7558 -20.6909 14.5451 H 1 <0> 0.0533 109 H66 3.9654 -8.7617 9.7551 H 1 <0> 0.4370 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 1 9 3 49 1 10 3 50 1 11 4 5 1 12 4 51 1 13 4 52 1 14 5 6 1 15 5 53 1 16 5 54 1 17 6 7 1 18 6 55 1 19 6 56 1 20 7 8 1 21 7 57 1 22 7 58 1 23 8 9 1 24 8 59 1 25 8 60 1 26 9 10 1 27 9 61 1 28 9 62 1 29 10 11 1 30 10 63 1 31 10 64 1 32 11 12 1 33 11 65 1 34 11 66 1 35 12 13 1 36 12 67 1 37 12 68 1 38 13 14 1 39 13 69 1 40 13 70 1 41 14 15 2 42 14 16 1 43 16 17 1 44 17 18 1 45 17 71 1 46 17 72 1 47 18 19 1 48 18 28 1 49 18 73 1 50 19 20 1 51 19 74 1 52 19 75 1 53 20 21 1 54 21 22 2 55 21 23 1 56 21 24 1 57 24 25 1 58 25 26 1 59 25 76 1 60 25 77 1 61 26 27 1 62 26 78 1 63 26 79 1 64 27 80 1 65 27 81 1 66 27 109 1 67 28 29 1 68 29 30 2 69 29 31 1 70 31 32 1 71 31 82 1 72 31 83 1 73 32 33 1 74 32 84 1 75 32 85 1 76 33 34 1 77 33 86 1 78 33 87 1 79 34 35 1 80 34 88 1 81 34 89 1 82 35 36 1 83 35 90 1 84 35 91 1 85 36 37 1 86 36 92 1 87 36 93 1 88 37 38 1 89 37 94 1 90 37 95 1 91 38 39 1 92 38 96 1 93 38 97 1 94 39 40 1 95 39 98 1 96 39 99 1 97 40 41 1 98 40 100 1 99 40 101 1 100 41 42 1 101 41 102 1 102 41 103 1 103 42 43 1 104 42 104 1 105 42 105 1 106 43 106 1 107 43 107 1 108 43 108 1 @MOLECULE ZINC04523267 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1009 1.2018 -0.0889 C.ar 1 <0> -0.0741 2 C2 1.2839 1.9196 -0.0943 C.ar 1 <0> -0.1477 3 C3 2.5036 1.2684 -0.0420 C.ar 1 <0> -0.0093 4 C4 2.5237 -0.1257 0.0117 C.ar 1 <0> -0.1712 5 C5 1.3263 -0.8519 0.0243 C.ar 1 <0> 0.1661 6 C6 0.1149 -0.1772 -0.0265 C.ar 1 <0> -0.1583 7 O1 1.3506 -2.2067 0.0859 O.3 1 <0> -0.4840 8 C7 3.8182 -0.8367 0.0432 C.2 1 <0> 0.4422 9 O2 3.8867 -2.0016 0.3859 O.2 1 <0> -0.4188 10 C8 5.0265 -0.0867 -0.3556 C.ar 1 <0> -0.1643 11 C9 4.9886 1.3071 -0.4047 C.ar 1 <0> -0.0119 12 C10 6.1243 1.9955 -0.7930 C.ar 1 <0> -0.1144 13 C11 7.2842 1.3148 -1.1186 C.ar 1 <0> -0.0449 14 C12 7.3298 -0.0640 -1.0640 C.ar 1 <0> -0.1368 15 C13 6.2014 -0.7756 -0.6822 C.ar 1 <0> 0.1651 16 O3 6.2357 -2.1305 -0.6265 O.3 1 <0> -0.4770 17 C14 8.5094 2.0858 -1.5375 C.3 1 <0> 0.1139 18 O4 9.2954 2.3941 -0.3846 O.3 1 <0> -0.5634 19 C15 3.7609 2.0837 -0.0363 C.3 1 <0> -0.0044 20 H1 3.6451 2.9064 -0.7418 H 1 <0> 0.1278 21 C16 3.9560 2.6703 1.3632 C.3 1 <0> 0.1102 22 H2 4.8680 3.2670 1.3834 H 1 <0> 0.0928 23 C17 2.7585 3.5561 1.7170 C.3 1 <0> 0.0757 24 H3 1.8416 2.9698 1.6574 H 1 <0> 0.0924 25 C18 2.9323 4.0910 3.1418 C.3 1 <0> 0.0807 26 H4 2.0565 4.6770 3.4206 H 1 <0> 0.0730 27 C19 3.0855 2.9091 4.1040 C.3 1 <0> 0.0485 28 H5 2.1752 2.3097 4.0926 H 1 <0> 0.0792 29 C20 4.2704 2.0483 3.6580 C.3 1 <0> 0.0655 30 H6 4.3579 1.1823 4.3141 H 1 <0> 0.1102 31 O5 4.0597 1.6091 2.3146 O.3 1 <0> -0.3404 32 C21 5.5564 2.8742 3.7290 C.3 1 <0> 0.0337 33 O6 6.6790 2.0317 3.4611 O.3 1 <0> -0.5660 34 O7 3.3194 3.3972 5.4265 O.3 1 <0> -0.5578 35 O8 4.0983 4.9147 3.2042 O.3 1 <0> -0.5442 36 O9 2.6863 4.6500 0.8004 O.3 1 <0> -0.5417 37 H7 -0.8427 1.7258 -0.1295 H 1 <0> 0.1335 38 H8 1.2549 2.9982 -0.1402 H 1 <0> 0.1374 39 H9 -0.8136 -0.7288 -0.0169 H 1 <0> 0.1369 40 H10 1.3428 -2.5597 0.9861 H 1 <0> 0.3995 41 H11 6.1053 3.0742 -0.8427 H 1 <0> 0.1318 42 H12 8.2404 -0.5867 -1.3167 H 1 <0> 0.1371 43 H13 5.9870 -2.5646 -1.4540 H 1 <0> 0.3932 44 H14 9.0990 1.4836 -2.2288 H 1 <0> 0.0590 45 H15 8.2064 3.0105 -2.0286 H 1 <0> 0.0599 46 H16 10.1017 2.8910 -0.5797 H 1 <0> 0.3829 47 H17 5.5166 3.6730 2.9883 H 1 <0> 0.0880 48 H18 5.6560 3.3066 4.7246 H 1 <0> 0.0544 49 H19 7.5302 2.4897 3.4894 H 1 <0> 0.3794 50 H20 3.4263 2.7013 6.0895 H 1 <0> 0.3899 51 H21 4.2697 5.2881 4.0796 H 1 <0> 0.3861 52 H22 1.9491 5.2536 0.9656 H 1 <0> 0.3843 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 19 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 39 1 13 7 40 1 14 8 9 2 15 8 10 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 19 1 20 12 13 ar 21 12 41 1 22 13 14 ar 23 13 17 1 24 14 15 ar 25 14 42 1 26 15 16 1 27 16 43 1 28 17 18 1 29 17 44 1 30 17 45 1 31 18 46 1 32 19 20 1 33 19 21 1 34 21 22 1 35 21 31 1 36 21 23 1 37 23 24 1 38 23 25 1 39 23 36 1 40 25 26 1 41 25 27 1 42 25 35 1 43 27 28 1 44 27 29 1 45 27 34 1 46 29 30 1 47 29 31 1 48 29 32 1 49 32 33 1 50 32 47 1 51 32 48 1 52 33 49 1 53 34 50 1 54 35 51 1 55 36 52 1 @MOLECULE ZINC00000353 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0257 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3051 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1011 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1730 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.1160 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1174 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1751 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0984 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.2908 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0292 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.1102 12 H1 -1.4874 -4.4887 1.0100 H 1 <0> 0.1168 13 C10 -0.4725 -6.3641 0.7041 C.3 1 <0> 0.0491 14 O3 -1.1995 -6.9879 1.7645 O.3 1 <0> -0.5602 15 O4 0.2637 -4.5379 2.1053 O.3 1 <0> -0.5404 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0552 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0551 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1020 19 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1361 20 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1281 21 H7 2.3175 -2.3124 -4.0537 H 1 <0> 0.1278 22 H8 1.3136 -3.6837 -2.2735 H 1 <0> 0.1331 23 H9 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0733 24 H10 1.2558 -4.4633 -0.3254 H 1 <0> 0.0677 25 H11 -0.9492 -6.5955 -0.2485 H 1 <0> 0.0590 26 H12 0.5519 -6.7365 0.6977 H 1 <0> 0.0533 27 H13 -1.2466 -7.9513 1.6955 H 1 <0> 0.3840 28 H14 1.1855 -4.8298 2.0910 H 1 <0> 0.3727 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 8 ar 15 7 22 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 15 28 1 @MOLECULE ZINC00901364 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1481 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0009 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1481 4 C4 0.6911 -0.4788 -1.2091 C.1 1 <0> 0.2054 5 N1 1.2228 -0.8451 -2.1437 N.1 1 <0> -0.4357 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0640 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0638 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0779 9 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1143 10 H5 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0638 11 H6 -1.4185 -1.6235 0.0069 H 1 <0> 0.0640 12 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0779 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 9 1 8 3 10 1 9 3 11 1 10 3 12 1 11 4 5 3 @MOLECULE ZINC01607293 14 13 0 0 0 SMALL USER_CHARGES 2-amino-4-nitrido-butanoic acid @ATOM 1 C1 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0280 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> 0.1761 3 N1 0.0175 -1.1399 -0.0042 N.1 1 <0> -0.4003 4 C3 1.4175 1.9974 -0.0007 C.3 1 <0> -0.0121 5 H1 1.9704 1.5656 0.8335 H 1 <0> 0.1479 6 C4 1.4001 3.4985 0.1313 C.2 1 <0> 0.4564 7 O1 1.5338 4.1927 -0.8485 O.co2 1 <0> -0.6074 8 H2 -0.5451 1.8289 -0.8729 H 1 <0> 0.1306 9 H3 -0.5281 1.8193 0.9069 H 1 <0> 0.1573 10 H4 2.1494 0.6222 -1.3467 H 1 <0> 0.4196 11 H5 1.5733 2.0130 -2.0535 H 1 <0> 0.4375 12 O2 1.2361 4.0642 1.3374 O.co2 1 <0> -0.6916 13 N2 2.0900 1.6355 -1.2610 N.4 1 <0> -0.6284 14 H6 3.0388 2.0280 -1.2620 H 1 <0> 0.4424 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 3 6 4 5 1 7 4 6 1 8 4 13 1 9 6 7 2 10 6 12 1 11 10 13 1 12 11 13 1 13 13 14 1 @MOLECULE ZINC00113796 23 23 0 0 0 SMALL USER_CHARGES 2-amino-3-(2-fluorophenyl)-propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1135 2 C2 1.2081 -0.6801 -0.0136 C.ar 1 <0> -0.0880 3 C3 2.3962 0.0254 -0.0217 C.ar 1 <0> -0.1393 4 C4 2.3786 1.4101 -0.0136 C.ar 1 <0> 0.0656 5 C5 1.1705 2.0859 0.0021 C.ar 1 <0> -0.1340 6 C6 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.0773 7 C7 1.1497 3.5927 0.0099 C.3 1 <0> -0.0842 8 C8 1.4064 4.0989 1.4308 C.3 1 <0> -0.0114 9 H1 0.6835 3.6507 2.1123 H 1 <0> 0.1400 10 C9 1.2643 5.5988 1.4630 C.2 1 <0> 0.4557 11 O1 2.2483 6.2996 1.4368 O.co2 1 <0> -0.6128 12 F1 3.5396 2.1009 -0.0211 F 1 <0> -0.1466 13 H2 -0.9260 -0.5563 0.0079 H 1 <0> 0.1380 14 H3 1.2215 -1.7600 -0.0199 H 1 <0> 0.1392 15 H4 3.3381 -0.5029 -0.0339 H 1 <0> 0.1416 16 H5 -0.9593 1.9050 0.0170 H 1 <0> 0.1437 17 H6 1.9256 3.9702 -0.6560 H 1 <0> 0.0968 18 H7 0.1759 3.9444 -0.3307 H 1 <0> 0.1271 19 H8 2.8673 2.7241 1.8937 H 1 <0> 0.4140 20 H9 3.4550 4.1304 1.2283 H 1 <0> 0.4356 21 O2 0.0447 6.1563 1.5207 O.co2 1 <0> -0.6995 22 N1 2.7664 3.7374 1.8680 N.4 1 <0> -0.6266 23 H10 2.9298 4.1144 2.8089 H 1 <0> 0.4361 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 10 1 18 8 22 1 19 10 11 2 20 10 21 1 21 19 22 1 22 20 22 1 23 22 23 1 @MOLECULE ZINC00901289 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0872 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.2297 3 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5159 4 O1 1.1912 0.2909 2.0254 O.co2 1 <0> -0.7193 5 O2 0.8604 -1.7014 1.4082 O.co2 1 <0> -0.7107 6 C4 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5204 7 O3 -1.7102 -1.4919 -0.6684 O.co2 1 <0> -0.7184 8 O4 -2.2571 0.0185 0.7025 O.co2 1 <0> -0.7161 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0276 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0164 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0520 12 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0491 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 12 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 8 1 @MOLECULE ZINC04096023 33 34 0 0 0 SMALL USER_CHARGES [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate @ATOM 1 C1 -1.2354 3.0472 0.0304 C.2 1 <0> -0.3260 2 C2 -2.4309 3.6830 0.0341 C.2 1 <0> 0.2298 3 N1 -3.5774 2.9465 0.0360 N.am 1 <0> -0.5016 4 C3 -3.5217 1.6021 0.0279 C.2 1 <0> 0.6645 5 O1 -4.5581 0.9587 0.0297 O.2 1 <0> -0.5301 6 N2 -2.3536 0.9623 0.0184 N.2 1 <0> -0.5719 7 C4 -1.2116 1.6374 0.0167 C.2 1 <0> 0.4632 8 N3 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.7548 9 C5 -4.8773 3.6220 0.0463 C.3 1 <0> 0.2697 10 H1 -4.7481 4.6990 0.1533 H 1 <0> 0.1141 11 C6 -5.6735 3.2931 -1.2422 C.3 1 <0> 0.1424 12 H2 -5.5141 2.2581 -1.5445 H 1 <0> 0.0935 13 C7 -7.1359 3.5163 -0.7857 C.3 1 <0> 0.0656 14 H3 -7.7864 2.7455 -1.1989 H 1 <0> 0.0789 15 C8 -7.0730 3.4066 0.7502 C.3 1 <0> 0.0594 16 H4 -7.3677 4.3538 1.2018 H 1 <0> 0.0835 17 O2 -5.7118 3.1025 1.1038 O.3 1 <0> -0.3512 18 C9 -7.9994 2.2876 1.2302 C.3 1 <0> 0.0775 19 O3 -8.0240 2.2695 2.6589 O.3 1 <0> -0.5666 20 O4 -7.5893 4.8139 -1.1763 O.3 1 <0> -0.5180 21 O5 -5.3261 4.1899 -2.2992 O.3 1 <0> -0.7221 22 P1 -4.6974 3.6963 -3.6968 P.3 1 <0> 2.1160 23 O6 -5.5853 2.6809 -4.3059 O.2 1 <0> -1.1607 24 H5 -0.3143 3.6111 0.0332 H 1 <0> 0.1494 25 H6 -2.4752 4.7621 0.0402 H 1 <0> 0.1692 26 H7 0.0554 0.3907 0.8228 H 1 <0> 0.3595 27 H8 0.8223 1.4622 0.0021 H 1 <0> 0.3711 28 H9 -9.0066 2.4623 0.8517 H 1 <0> 0.0581 29 H10 -7.6336 1.3295 0.8609 H 1 <0> 0.0663 30 H11 -8.5928 1.5832 3.0338 H 1 <0> 0.3725 31 H12 -8.5002 5.0073 -0.9154 H 1 <0> 0.3582 32 O7 -4.5546 4.9520 -4.6942 O.3 1 <0> -1.1748 33 O8 -3.2457 3.0516 -3.4343 O.3 1 <0> -1.1845 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 32 1 34 22 33 1 @MOLECULE ZINC02567965 19 18 0 0 0 SMALL USER_CHARGES 2-amino-4-sulfo-butanoic acid @ATOM 1 C1 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1149 2 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.6961 3 S1 0.6368 5.7743 -3.0580 S.o2 1 <0> 2.6410 4 O1 1.7717 5.5242 -3.8758 O.2 1 <0> -1.0492 5 O2 -0.6658 5.4138 -3.4966 O.2 1 <0> -1.0417 6 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.0101 7 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1372 8 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4598 9 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6227 10 H2 1.8055 3.3043 -2.0598 H 1 <0> 0.0896 11 H3 0.0485 3.2247 -1.7864 H 1 <0> 0.1181 12 H4 0.1116 5.4665 -0.7286 H 1 <0> 0.1194 13 H5 1.8686 5.5461 -1.0019 H 1 <0> 0.0967 14 H6 2.7179 3.2500 1.4264 H 1 <0> 0.4275 15 H7 3.2870 3.1816 -0.1348 H 1 <0> 0.4336 16 O4 0.5914 7.2884 -2.9093 O.3 1 <0> -1.0813 17 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7056 18 N1 2.5562 3.5557 0.4682 N.4 1 <0> -0.6249 19 H8 2.5863 4.5814 0.4342 H 1 <0> 0.4234 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 2 10 3 16 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 2 15 8 17 1 16 14 18 1 17 15 18 1 18 18 19 1 @MOLECULE ZINC00901343 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0921 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.7555 3 C2 0.6063 -0.6885 -1.0550 C.ar 1 <0> 0.2102 4 C3 1.1938 0.0182 -2.0966 C.ar 1 <0> -0.1986 5 C4 1.7908 -0.6616 -3.1400 C.ar 1 <0> -0.0733 6 C5 1.8036 -2.0444 -3.1489 C.ar 1 <0> -0.1799 7 C6 1.2196 -2.7511 -2.1136 C.ar 1 <0> -0.0732 8 C7 0.6260 -2.0774 -1.0643 C.ar 1 <0> -0.1973 9 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0520 10 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0520 11 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0733 12 H4 -0.4044 -0.4986 0.7308 H 1 <0> 0.4004 13 H5 1.1835 1.0982 -2.0907 H 1 <0> 0.1197 14 H6 2.2478 -0.1128 -3.9501 H 1 <0> 0.1204 15 H7 2.2705 -2.5736 -3.9664 H 1 <0> 0.1182 16 H8 1.2314 -3.8310 -2.1236 H 1 <0> 0.1209 17 H9 0.1740 -2.6299 -0.2538 H 1 <0> 0.1186 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 13 1 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 15 1 15 7 8 ar 16 7 16 1 17 8 17 1 @MOLECULE ZINC00901507 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0789 1.2570 0.0296 C.ar 1 <0> -0.1771 2 C2 1.0196 2.0854 0.0033 C.ar 1 <0> -0.0241 3 C3 2.3090 1.5379 -0.0324 C.ar 1 <0> -0.2641 4 C4 2.4696 0.1419 -0.0409 C.ar 1 <0> 0.2672 5 C5 1.3443 -0.6801 -0.0139 C.ar 1 <0> 0.0046 6 C6 0.0798 -0.1206 0.0211 C.ar 1 <0> -0.0498 7 O1 1.4896 -2.0325 -0.0219 O.3 1 <0> -0.4897 8 N1 3.7418 -0.4153 -0.0766 N.pl3 1 <0> -0.8452 9 C7 3.4833 2.4162 -0.0610 C.2 1 <0> 0.4132 10 O2 4.5974 1.9420 0.0138 O.2 1 <0> -0.4976 11 C8 3.3058 3.9077 -0.1833 C.3 1 <0> -0.1713 12 C9 4.6774 4.5856 -0.1896 C.3 1 <0> -0.0389 13 H1 5.2351 4.2856 0.6976 H 1 <0> 0.1386 14 C10 4.4982 6.0819 -0.1880 C.2 1 <0> 0.4910 15 O3 4.0719 6.6438 0.8065 O.co2 1 <0> -0.6329 16 O4 4.7795 6.7306 -1.1813 O.co2 1 <0> -0.6687 17 N2 5.4174 4.1823 -1.3928 N.4 1 <0> -0.6127 18 H2 -1.0711 1.6825 0.0615 H 1 <0> 0.1354 19 H3 0.8879 3.1573 0.0097 H 1 <0> 0.1380 20 H4 -0.7897 -0.7608 0.0420 H 1 <0> 0.1366 21 H5 1.5549 -2.4263 0.8588 H 1 <0> 0.3846 22 H6 4.5234 0.1559 -0.0155 H 1 <0> 0.4142 23 H7 3.8485 -1.3756 -0.1625 H 1 <0> 0.4022 24 H8 2.7832 4.1365 -1.1120 H 1 <0> 0.1207 25 H9 2.7230 4.2747 0.6615 H 1 <0> 0.1475 26 H10 5.5374 3.1805 -1.3938 H 1 <0> 0.4172 27 H11 4.9012 4.4601 -2.2140 H 1 <0> 0.4281 28 H12 6.3220 4.6294 -1.3969 H 1 <0> 0.4330 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 21 1 14 8 22 1 15 8 23 1 16 9 10 2 17 9 11 1 18 11 12 1 19 11 24 1 20 11 25 1 21 12 13 1 22 12 14 1 23 12 17 1 24 14 15 2 25 14 16 1 26 17 26 1 27 17 27 1 28 17 28 1 @MOLECULE ZINC00901514 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1474 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1777 3 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3496 4 O1 1.1868 0.2833 2.0177 O.2 1 <0> -0.4584 5 C4 0.8910 -1.9842 1.4519 C.3 1 <0> -0.2076 6 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0594 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0615 8 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0594 9 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0979 10 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0980 11 H6 1.4405 -2.4233 0.6193 H 1 <0> 0.0922 12 H7 1.4405 -2.1513 2.3783 H 1 <0> 0.0809 13 H8 -0.0923 -2.4490 1.5238 H 1 <0> 0.0922 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 5 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE ZINC08738372 21 22 0 0 0 SMALL USER_CHARGES 4,8-dihydroxyquinoline-2-carboxylic acid @ATOM 1 C1 2.3828 1.4338 -0.0138 C.ar 1 <0> -0.1125 2 C2 2.4388 0.0720 -0.0212 C.ar 1 <0> -0.1003 3 C3 1.2517 -0.6738 -0.0135 C.ar 1 <0> -0.1166 4 C4 1.2739 -2.0871 -0.0213 C.ar 1 <0> 0.1339 5 C5 0.0646 -2.7556 -0.0134 C.ar 1 <0> -0.1515 6 C6 -1.1298 -2.0240 0.0019 C.ar 1 <0> 0.1419 7 N1 -1.1316 -0.7039 0.0086 N.ar 1 <0> -0.4183 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1059 9 C8 -0.0171 1.4086 0.0098 C.ar 1 <0> 0.1416 10 C9 1.1609 2.0999 0.0023 C.ar 1 <0> -0.1433 11 O1 -1.2001 2.0754 0.0190 O.3 1 <0> -0.4790 12 C10 -2.4217 -2.7489 0.0103 C.2 1 <0> 0.5000 13 O2 -2.4366 -3.9630 0.0039 O.co2 1 <0> -0.6218 14 O3 2.4475 -2.7669 -0.0357 O.3 1 <0> -0.4857 15 H1 3.2999 2.0042 -0.0199 H 1 <0> 0.1268 16 H2 3.3945 -0.4308 -0.0327 H 1 <0> 0.1298 17 H3 0.0405 -3.8353 -0.0187 H 1 <0> 0.1517 18 H4 1.1438 3.1798 0.0082 H 1 <0> 0.1319 19 H5 -1.5386 2.2637 0.9051 H 1 <0> 0.3917 20 H6 2.7958 -2.9689 0.8434 H 1 <0> 0.3906 21 O4 -3.5795 -2.0613 0.0250 O.co2 1 <0> -0.7170 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 12 1 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 9 11 1 18 10 18 1 19 11 19 1 20 12 13 2 21 12 21 1 22 14 20 1 @MOLECULE ZINC01843472 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1496 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1007 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> -0.1403 4 C4 -1.8099 -1.3579 -0.9173 C.2 1 <0> -0.1646 5 C5 -3.2237 -1.8795 -0.9066 C.3 1 <0> -0.1609 6 C6 -3.8759 -1.5903 -2.2341 C.2 1 <0> 0.3497 7 O1 -4.3665 -2.4890 -2.8743 O.2 1 <0> -0.4619 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0575 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0561 11 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0671 12 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0736 13 H6 -2.0967 -0.2134 0.7871 H 1 <0> 0.1121 14 H7 -1.1250 -1.6702 -1.6918 H 1 <0> 0.1135 15 H8 -3.2126 -2.9557 -0.7341 H 1 <0> 0.0942 16 H9 -3.7857 -1.3898 -0.1114 H 1 <0> 0.1011 17 H10 -3.9045 -0.5793 -2.6128 H 1 <0> 0.0974 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 13 1 10 4 5 1 11 4 14 1 12 5 6 1 13 5 15 1 14 5 16 1 15 6 7 2 16 6 17 1 @MOLECULE ZINC05112554 10 9 0 0 0 SMALL USER_CHARGES (Z)-2-fluorobut-2-enedioic acid @ATOM 1 C1 1.2387 3.0613 0.0067 C.2 1 <0> -0.2166 2 C2 2.4303 3.6890 -0.0013 C.2 1 <0> 0.0394 3 C3 2.4876 5.1667 0.0061 C.2 1 <0> 0.4881 4 O1 1.4605 5.8141 0.0193 O.co2 1 <0> -0.6201 5 F1 3.5731 2.9687 -0.0161 F 1 <0> -0.1336 6 C4 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4837 7 O2 2.2094 0.9433 -0.0140 O.co2 1 <0> -0.6322 8 H1 0.3250 3.6371 0.0185 H 1 <0> 0.1295 9 O3 3.6796 5.7947 -0.0020 O.co2 1 <0> -0.7570 10 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7812 @BOND 1 1 2 2 2 1 6 1 3 1 8 1 4 2 3 1 5 2 5 1 6 3 4 2 7 3 9 1 8 6 7 2 9 6 10 1 @MOLECULE ZINC00000242 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8093 1.1643 -0.5922 C.3 1 <0> -0.1630 2 C2 0.0225 -0.0141 -0.0149 C.3 1 <0> 0.2285 3 C3 0.6378 -0.4358 1.2945 C.ar 1 <0> -0.0849 4 C4 1.9414 -0.8944 1.3297 C.ar 1 <0> -0.1006 5 C5 2.5059 -1.2812 2.5308 C.ar 1 <0> -0.1124 6 C6 1.7669 -1.2089 3.6968 C.ar 1 <0> -0.1081 7 C7 0.4636 -0.7495 3.6617 C.ar 1 <0> -0.1202 8 C8 -0.0994 -0.3586 2.4613 C.ar 1 <0> -0.0995 9 C9 0.0629 -1.1678 -0.9836 C.ar 1 <0> 0.0846 10 C10 -0.6244 -2.3306 -0.6901 C.ar 1 <0> -0.1449 11 C11 -0.5807 -3.3860 -1.5879 C.ar 1 <0> -0.0751 12 C12 0.1560 -3.2317 -2.7526 C.ar 1 <0> -0.1573 13 C13 0.8174 -2.0396 -2.9780 C.ar 1 <0> 0.1010 14 N1 0.7491 -1.0544 -2.1038 N.ar 1 <0> -0.4689 15 O1 -1.3343 0.3792 0.2011 O.3 1 <0> -0.3784 16 C14 -1.9968 0.8507 -0.9739 C.3 1 <0> 0.0238 17 C15 -3.4697 1.1169 -0.6568 C.3 1 <0> -0.0015 18 N2 -3.5709 2.2152 0.3136 N.4 1 <0> -0.3868 19 C16 -3.0745 3.4555 -0.2972 C.3 1 <0> -0.0540 20 C17 -4.9747 2.3916 0.7088 C.3 1 <0> -0.0475 21 H1 1.8442 0.8643 -0.7569 H 1 <0> 0.0858 22 H2 0.3642 1.4693 -1.5393 H 1 <0> 0.0682 23 H3 0.7801 1.9988 0.1085 H 1 <0> 0.0657 24 H4 2.5188 -0.9508 0.4187 H 1 <0> 0.1223 25 H5 3.5241 -1.6401 2.5581 H 1 <0> 0.1288 26 H6 2.2076 -1.5118 4.6351 H 1 <0> 0.1278 27 H7 -0.1139 -0.6933 4.5727 H 1 <0> 0.1262 28 H8 -1.1164 0.0039 2.4344 H 1 <0> 0.1239 29 H9 -1.1880 -2.4160 0.2272 H 1 <0> 0.1346 30 H10 -1.1076 -4.3067 -1.3849 H 1 <0> 0.1396 31 H11 0.2124 -4.0333 -3.4742 H 1 <0> 0.1418 32 H12 1.3933 -1.9115 -3.8826 H 1 <0> 0.1631 33 H13 -1.5252 1.7736 -1.3114 H 1 <0> 0.0832 34 H14 -1.9245 0.0977 -1.7587 H 1 <0> 0.0950 35 H15 -3.9946 1.3911 -1.5719 H 1 <0> 0.1433 36 H16 -3.9191 0.2175 -0.2357 H 1 <0> 0.1389 37 H17 -3.1496 4.2704 0.4228 H 1 <0> 0.1265 38 H18 -2.0329 3.3246 -0.5904 H 1 <0> 0.1228 39 H19 -3.6727 3.6919 -1.1771 H 1 <0> 0.1231 40 H20 -5.3430 1.4713 1.1620 H 1 <0> 0.1237 41 H21 -5.0498 3.2065 1.4288 H 1 <0> 0.1252 42 H22 -5.5729 2.6281 -0.1712 H 1 <0> 0.1221 43 H23 -3.0171 1.9963 1.1282 H 1 <0> 0.4335 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 24 1 12 5 6 ar 13 5 25 1 14 6 7 ar 15 6 26 1 16 7 8 ar 17 7 27 1 18 8 28 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 29 1 23 11 12 ar 24 11 30 1 25 12 13 ar 26 12 31 1 27 13 14 ar 28 13 32 1 29 15 16 1 30 16 17 1 31 16 33 1 32 16 34 1 33 17 18 1 34 17 35 1 35 17 36 1 36 18 19 1 37 18 20 1 38 18 43 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE ZINC01577483 16 16 0 0 0 SMALL USER_CHARGES 3-chloro-4,5-dihydroxy-benzoic acid @ATOM 1 C1 1.1702 2.0624 0.0020 C.ar 1 <0> -0.0912 2 C2 1.1482 3.4604 0.0092 C.ar 1 <0> -0.0922 3 C3 -0.0744 4.1367 0.0241 C.ar 1 <0> -0.0614 4 C4 -1.2556 3.4251 0.0315 C.ar 1 <0> -0.0618 5 C5 -1.2331 2.0362 0.0189 C.ar 1 <0> 0.0810 6 C6 -0.0164 1.3558 0.0095 C.ar 1 <0> 0.0733 7 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.4841 8 O2 -2.3990 1.3396 0.0211 O.3 1 <0> -0.4782 9 Cl1 -2.7739 4.2667 0.0500 Cl 1 <0> -0.0680 10 C7 2.4126 4.2194 0.0017 C.2 1 <0> 0.4914 11 O3 3.4750 3.6299 -0.0108 O.co2 1 <0> -0.6231 12 H1 2.1133 1.5362 -0.0099 H 1 <0> 0.1451 13 H2 -0.0943 5.2165 0.0300 H 1 <0> 0.1499 14 H3 0.0158 -0.4021 0.8832 H 1 <0> 0.3824 15 H4 -2.7323 1.1334 0.9051 H 1 <0> 0.3813 16 O4 2.3896 5.5667 0.0087 O.co2 1 <0> -0.7445 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 14 1 14 8 15 1 15 10 11 2 16 10 16 1 @MOLECULE ZINC01532521 11 10 0 0 0 SMALL USER_CHARGES 2-oxobutanedioic acid @ATOM 1 C1 -2.6100 1.1650 0.0208 C.3 1 <0> -0.1968 2 C2 -1.3153 1.9362 0.0188 C.2 1 <0> 0.3100 3 O1 -1.3316 3.1439 0.0255 O.2 1 <0> -0.4056 4 C3 -0.0144 1.2085 0.0087 C.2 1 <0> 0.4312 5 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6234 6 C4 -3.7686 2.1286 0.0315 C.2 1 <0> 0.4591 7 O3 -3.5640 3.3194 0.0370 O.co2 1 <0> -0.6112 8 H1 -2.6590 0.5939 -0.7986 H 1 <0> 0.0847 9 H2 -2.6550 0.5328 0.9075 H 1 <0> 0.0907 10 O4 1.1419 1.8972 0.0013 O.co2 1 <0> -0.7444 11 O5 -5.0279 1.6641 0.0349 O.co2 1 <0> -0.7944 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 4 5 2 8 4 10 1 9 6 7 2 10 6 11 1 @MOLECULE ZINC00287668 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.6350 2 S1 0.0021 -0.0041 0.0020 S.o2 1 <0> 2.5243 3 O1 0.8352 -0.4880 1.0465 O.2 1 <0> -1.0258 4 O2 -1.3147 -0.5105 -0.1678 O.2 1 <0> -1.0258 5 N1 0.7947 -0.4113 -1.3938 N.2 1 <0> -1.0571 6 C2 0.9916 -1.7530 -1.7176 C.ar 1 <0> 0.3266 7 C3 0.5239 -2.7447 -0.8828 C.ar 1 <0> -0.3059 8 C4 0.7134 -4.0875 -1.1946 C.ar 1 <0> -0.0237 9 C5 1.3653 -4.4578 -2.3317 C.ar 1 <0> -0.2413 10 C6 1.8569 -3.4771 -3.2081 C.ar 1 <0> -0.0439 11 C7 1.6669 -2.1064 -2.9066 C.ar 1 <0> 0.0895 12 N2 2.1287 -1.1710 -3.7407 N.ar 1 <0> -0.4089 13 C8 2.7561 -1.4927 -4.8458 C.ar 1 <0> 0.0532 14 C9 2.9724 -2.8214 -5.2052 C.ar 1 <0> -0.1644 15 C10 2.5356 -3.8272 -4.3911 C.ar 1 <0> -0.1023 16 H1 1.0001 2.1870 0.0043 H 1 <0> 0.1168 17 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1168 18 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.1026 19 H4 0.0040 -2.4763 0.0250 H 1 <0> 0.1068 20 H5 0.3382 -4.8473 -0.5250 H 1 <0> 0.1049 21 H6 1.5043 -5.5045 -2.5588 H 1 <0> 0.1078 22 H7 3.1145 -0.7073 -5.4948 H 1 <0> 0.1417 23 H8 3.4928 -3.0555 -6.1222 H 1 <0> 0.1195 24 H9 2.6945 -4.8626 -4.6541 H 1 <0> 0.1233 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 7 19 1 13 8 9 ar 14 8 20 1 15 9 10 ar 16 9 21 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 12 13 ar 21 13 14 ar 22 13 22 1 23 14 15 ar 24 14 23 1 25 15 24 1 @MOLECULE ZINC00020245 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.6836 1.3838 0.0162 C.3 1 <0> -0.0473 2 N1 -5.6620 -0.0833 -0.0564 N.4 1 <0> -0.3868 3 C2 -6.3713 -0.5242 -1.2649 C.3 1 <0> -0.0522 4 C3 -4.2702 -0.5505 -0.1076 C.3 1 <0> -0.0086 5 C4 -4.2434 -2.0795 -0.0575 C.3 1 <0> -0.1781 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> 0.1490 7 N2 -2.7704 -4.0309 -0.1190 N.pl3 1 <0> -0.6108 8 C6 -2.7295 -4.7451 -1.3212 C.ar 1 <0> 0.1758 9 C7 -1.6865 -4.4783 -2.2022 C.ar 1 <0> -0.1411 10 C8 -1.5734 -5.1772 -3.3856 C.ar 1 <0> -0.1022 11 C9 -2.5089 -6.1508 -3.6854 C.ar 1 <0> -0.1266 12 C10 -3.5489 -6.4041 -2.8209 C.ar 1 <0> -0.1101 13 C11 -3.6933 -5.6947 -1.6266 C.ar 1 <0> -0.0998 14 C12 -4.9357 -6.0340 -0.8354 C.3 1 <0> -0.0687 15 C13 -5.1005 -5.1892 0.4158 C.3 1 <0> -0.0773 16 C14 -3.9592 -5.4030 1.3779 C.ar 1 <0> -0.0996 17 C15 -2.7824 -4.7590 1.0748 C.ar 1 <0> 0.1523 18 C16 -1.6837 -4.8488 1.9126 C.ar 1 <0> -0.1184 19 C17 -1.7825 -5.6251 3.0560 C.ar 1 <0> -0.1094 20 C18 -2.9565 -6.2950 3.3488 C.ar 1 <0> -0.1165 21 C19 -4.0679 -6.1865 2.5030 C.ar 1 <0> -0.1028 22 H1 -6.7163 1.7305 0.0542 H 1 <0> 0.1245 23 H2 -5.1573 1.7109 0.9129 H 1 <0> 0.1235 24 H3 -5.1933 1.7984 -0.8646 H 1 <0> 0.1221 25 H4 -6.3552 -1.6128 -1.3188 H 1 <0> 0.1231 26 H5 -7.4040 -0.1775 -1.2269 H 1 <0> 0.1246 27 H6 -5.8810 -0.1096 -2.1457 H 1 <0> 0.1227 28 H7 -3.8061 -0.2091 -1.0329 H 1 <0> 0.1308 29 H8 -3.7207 -0.1494 0.7440 H 1 <0> 0.1320 30 H9 -4.7075 -2.4209 0.8678 H 1 <0> 0.0908 31 H10 -4.7929 -2.4806 -0.9091 H 1 <0> 0.0915 32 H11 -2.3174 -2.1901 -1.0161 H 1 <0> 0.0824 33 H12 -2.2550 -2.1990 0.7627 H 1 <0> 0.0801 34 H13 -0.9599 -3.7176 -1.9576 H 1 <0> 0.1215 35 H14 -0.7646 -4.9667 -4.0697 H 1 <0> 0.1276 36 H15 -2.4229 -6.7145 -4.6025 H 1 <0> 0.1250 37 H16 -4.2693 -7.1687 -3.0712 H 1 <0> 0.1222 38 H17 -5.8074 -5.8880 -1.4734 H 1 <0> 0.0793 39 H18 -4.8898 -7.0837 -0.5452 H 1 <0> 0.0765 40 H19 -5.1365 -4.1371 0.1334 H 1 <0> 0.0724 41 H20 -6.0358 -5.4578 0.9068 H 1 <0> 0.0709 42 H21 -0.7686 -4.3248 1.6795 H 1 <0> 0.1257 43 H22 -0.9372 -5.7074 3.7231 H 1 <0> 0.1275 44 H23 -3.0178 -6.9071 4.2365 H 1 <0> 0.1269 45 H24 -4.9880 -6.7067 2.7249 H 1 <0> 0.1290 46 H25 -6.1159 -0.4671 0.7589 H 1 <0> 0.4268 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 46 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 17 1 21 7 8 1 22 8 13 ar 23 8 9 ar 24 9 10 ar 25 9 34 1 26 10 11 ar 27 10 35 1 28 11 12 ar 29 11 36 1 30 12 13 ar 31 12 37 1 32 13 14 1 33 14 15 1 34 14 38 1 35 14 39 1 36 15 16 1 37 15 40 1 38 15 41 1 39 16 21 ar 40 16 17 ar 41 17 18 ar 42 18 19 ar 43 18 42 1 44 19 20 ar 45 19 43 1 46 20 21 ar 47 20 44 1 48 21 45 1 @MOLECULE ZINC05157512 10 9 0 0 0 SMALL USER_CHARGES 2-oxobut-3-enoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1316 2 C2 -1.1790 1.7283 0.0170 C.2 1 <0> -0.2042 3 C3 -1.1989 3.1933 0.0251 C.2 1 <0> 0.3396 4 O1 -0.1555 3.8147 0.0235 O.2 1 <0> -0.4493 5 C4 -2.5016 3.9220 0.0352 C.2 1 <0> 0.4331 6 O2 -3.5435 3.3014 0.0368 O.co2 1 <0> -0.6103 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1062 8 H2 0.9153 1.6285 0.0021 H 1 <0> 0.1050 9 H3 -2.1069 1.1756 0.0184 H 1 <0> 0.1341 10 O3 -2.5198 5.2673 0.0426 O.co2 1 <0> -0.7227 @BOND 1 1 2 2 2 1 7 1 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 2 7 3 5 1 8 5 6 2 9 5 10 1 @MOLECULE ZINC08034818 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1761 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5123 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5514 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.8580 5 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0951 6 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0806 7 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0942 8 H4 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4023 9 H5 0.0132 -1.6415 -1.1742 H 1 <0> 0.4009 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 am 7 4 8 1 8 4 9 1 @MOLECULE ZINC33979253 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0765 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2831 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1894 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5241 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6917 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5072 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6596 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4279 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5611 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5313 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2930 12 C7 -2.4830 -3.6833 -1.2912 C.3 1 <0> -0.1958 13 C8 -3.4378 -4.8118 -0.8150 C.3 1 <0> 0.0837 14 C9 -3.0273 -4.9864 0.6630 C.3 1 <0> 0.0908 15 O3 -2.3750 -3.7800 1.0764 O.3 1 <0> -0.3352 16 C10 -4.2705 -5.2250 1.5222 C.3 1 <0> 0.1277 17 O4 -3.8742 -5.5009 2.8672 O.3 1 <0> -0.7583 18 P1 -4.9271 -5.8014 4.0475 P.3 1 <0> 2.2918 19 O5 -5.9436 -4.6414 4.1385 O.2 1 <0> -1.1060 20 O6 -5.6753 -7.1193 3.7470 O.3 1 <0> -1.1189 21 O7 -4.1412 -5.9372 5.4460 O.3 1 <0> -1.0979 22 P2 -4.5961 -5.9253 6.9904 P.3 1 <0> 2.3466 23 O8 -5.6897 -4.8535 7.1968 O.2 1 <0> -1.1166 24 O9 -5.1567 -7.3133 7.3729 O.3 1 <0> -1.1407 25 O10 -3.3275 -5.5838 7.9210 O.3 1 <0> -1.1050 26 P3 -3.1565 -5.1294 9.4560 P.3 1 <0> 2.2215 27 O11 -4.2761 -4.0967 9.8228 O.2 1 <0> -1.1975 28 O12 -3.2766 -6.3829 10.3881 O.3 1 <0> -1.2117 29 O13 -1.7504 -4.4665 9.6509 O.3 1 <0> -1.2132 30 O14 -3.2103 -6.0150 -1.5516 O.3 1 <0> -0.5414 31 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0753 32 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0635 33 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0706 34 H5 -2.1006 -0.1866 0.0113 H 1 <0> 0.1801 35 H6 -3.2198 -2.1557 0.0834 H 1 <0> 0.1243 36 H7 -2.9281 -3.1088 -2.1036 H 1 <0> 0.0897 37 H8 -1.5132 -4.0863 -1.5829 H 1 <0> 0.1039 38 H9 -4.4787 -4.4982 -0.8940 H 1 <0> 0.0883 39 H10 -2.3424 -5.8288 0.7594 H 1 <0> 0.1071 40 H11 -4.9007 -4.3358 1.5043 H 1 <0> 0.0550 41 H12 -4.8283 -6.0737 1.1265 H 1 <0> 0.0644 42 H13 -3.3697 -5.9307 -2.5016 H 1 <0> 0.3730 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 34 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 15 1 17 11 12 1 18 11 35 1 19 12 13 1 20 12 36 1 21 12 37 1 22 13 14 1 23 13 30 1 24 13 38 1 25 14 15 1 26 14 16 1 27 14 39 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 18 1 32 18 19 2 33 18 20 1 34 18 21 1 35 21 22 1 36 22 23 2 37 22 24 1 38 22 25 1 39 25 26 1 40 26 27 2 41 26 28 1 42 26 29 1 43 30 42 1 @MOLECULE ZINC06092719 15 15 0 0 0 SMALL USER_CHARGES 4-nitrosobenzoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1191 2 C2 -0.0164 1.3618 0.0095 C.ar 1 <0> -0.0290 3 C3 1.1949 2.0795 0.0018 C.ar 1 <0> -0.1289 4 C4 2.4190 1.3838 -0.0131 C.ar 1 <0> -0.0634 5 C5 2.4251 0.0179 -0.0201 C.ar 1 <0> -0.1079 6 C6 1.2199 -0.6889 -0.0128 C.ar 1 <0> -0.0340 7 C7 1.2332 -2.1699 -0.0204 C.2 1 <0> 0.4815 8 O1 0.1873 -2.7865 -0.0137 O.co2 1 <0> -0.6161 9 N1 1.1828 3.4200 0.0087 N.2 1 <0> -0.3448 10 O2 2.2321 4.0385 0.0020 O.2 1 <0> 0.1328 11 H1 -0.9264 -0.5557 0.0079 H 1 <0> 0.1432 12 H2 -0.9584 1.8901 0.0169 H 1 <0> 0.1307 13 H3 3.3512 1.9291 -0.0191 H 1 <0> 0.1456 14 H4 3.3634 -0.5168 -0.0308 H 1 <0> 0.1459 15 O3 2.4055 -2.8327 -0.0347 O.co2 1 <0> -0.7366 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 15 1 15 9 10 2 @MOLECULE ZINC13508087 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0479 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1453 4 C4 0.7309 -0.5033 1.2229 C.2 1 <0> 0.1110 5 N1 0.1272 -1.2518 2.0670 N.2 1 <0> -0.3394 6 O1 0.8121 -1.7209 3.2141 O.3 1 <0> -0.4201 7 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0617 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0693 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0586 10 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0895 11 H5 1.7408 -0.1202 -1.2645 H 1 <0> 0.0617 12 H6 0.7330 -1.5874 -1.2628 H 1 <0> 0.0586 13 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0693 14 H8 1.7629 -0.2292 1.3854 H 1 <0> 0.1132 15 H9 0.2743 -2.2790 3.7925 H 1 <0> 0.4051 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 14 1 13 5 6 1 14 6 15 1 @MOLECULE ZINC04984483 45 47 0 0 0 SMALL USER_CHARGES 2-hexanoyl-1,3,6,8-tetrahydroxy-anthracene-9,10-dione @ATOM 1 C1 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1540 2 C2 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1264 3 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1193 4 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1177 5 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1435 6 C6 -0.7181 1.5718 1.2479 C.2 1 <0> 0.3920 7 O1 -1.7148 2.2563 1.1498 O.2 1 <0> -0.4250 8 C7 -0.1996 1.2172 2.5731 C.ar 1 <0> -0.2146 9 C8 0.9537 0.4251 2.6880 C.ar 1 <0> 0.1981 10 C9 1.4491 0.0884 3.9440 C.ar 1 <0> -0.1190 11 C10 0.8060 0.5333 5.0903 C.ar 1 <0> -0.0583 12 C11 -0.3537 1.3282 4.9889 C.ar 1 <0> -0.1745 13 C12 -0.8535 1.6749 3.7308 C.ar 1 <0> 0.2373 14 O2 -1.9630 2.4428 3.6273 O.3 1 <0> -0.4579 15 C13 -1.0299 1.7941 6.2131 C.2 1 <0> 0.4345 16 O3 -2.1532 2.2580 6.1553 O.2 1 <0> -0.3958 17 C14 -0.3333 1.6925 7.5077 C.ar 1 <0> -0.1601 18 C15 0.8275 0.8999 7.6167 C.ar 1 <0> -0.0897 19 C16 1.4864 0.8042 8.8346 C.ar 1 <0> -0.1030 20 C17 0.9980 1.4907 9.9443 C.ar 1 <0> 0.1510 21 C18 -0.1429 2.2698 9.8412 C.ar 1 <0> -0.1547 22 C19 -0.8135 2.3765 8.6286 C.ar 1 <0> 0.1836 23 O4 -1.9299 3.1404 8.5332 O.3 1 <0> -0.4717 24 O5 1.6440 1.3952 11.1341 O.3 1 <0> -0.4880 25 C20 1.3327 0.1773 6.4296 C.2 1 <0> 0.4381 26 O6 2.1684 -0.6962 6.5502 O.2 1 <0> -0.4083 27 O7 1.5863 -0.0122 1.5732 O.3 1 <0> -0.4805 28 H1 0.9622 1.4899 -4.9964 H 1 <0> 0.0534 29 H2 -0.0456 0.0228 -4.9946 H 1 <0> 0.0537 30 H3 -0.5876 1.4737 -5.8717 H 1 <0> 0.0539 31 H4 -1.7991 1.2288 -3.7221 H 1 <0> 0.0616 32 H5 -0.7913 2.6960 -3.7239 H 1 <0> 0.0616 33 H6 0.9860 1.4765 -2.4981 H 1 <0> 0.0624 34 H7 -0.0218 0.0093 -2.4963 H 1 <0> 0.0635 35 H8 -1.7753 1.2154 -1.2238 H 1 <0> 0.0686 36 H9 -0.7675 2.6825 -1.2255 H 1 <0> 0.0681 37 H10 0.0008 0.0859 0.0024 H 1 <0> 0.0998 38 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0948 39 H12 2.3367 -0.5213 4.0269 H 1 <0> 0.1598 40 H13 -2.7883 1.9397 3.6002 H 1 <0> 0.4096 41 H14 2.3765 0.1988 8.9219 H 1 <0> 0.1540 42 H15 -0.5130 2.7974 10.7079 H 1 <0> 0.1526 43 H16 -1.7572 4.0609 8.2924 H 1 <0> 0.4015 44 H17 2.3279 2.0661 11.2654 H 1 <0> 0.4024 45 H18 2.2703 0.5889 1.2477 H 1 <0> 0.4063 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 38 1 17 6 7 2 18 6 8 1 19 8 13 ar 20 8 9 ar 21 9 10 ar 22 9 27 1 23 10 11 ar 24 10 39 1 25 11 25 1 26 11 12 ar 27 12 13 ar 28 12 15 1 29 13 14 1 30 14 40 1 31 15 16 2 32 15 17 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 25 1 37 19 20 ar 38 19 41 1 39 20 21 ar 40 20 24 1 41 21 22 ar 42 21 42 1 43 22 23 1 44 23 43 1 45 24 44 1 46 25 26 2 47 27 45 1 @MOLECULE ZINC01565157 15 14 0 0 0 SMALL USER_CHARGES 2-prop-2-enoylaminoacetic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1116 2 C2 -1.1732 1.7251 0.0170 C.2 1 <0> -0.1997 3 C3 -2.4371 0.9723 0.0189 C.2 1 <0> 0.5292 4 O1 -2.4206 -0.2437 0.0122 O.2 1 <0> -0.5633 5 N1 -3.6133 1.6303 0.0280 N.am 1 <0> -0.6987 6 C4 -4.8719 0.8806 0.0299 C.3 1 <0> 0.0745 7 C5 -6.0305 1.8442 0.0407 C.2 1 <0> 0.4591 8 O2 -5.8259 3.0350 0.0462 O.co2 1 <0> -0.6359 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1118 10 H2 0.9153 1.6285 0.0021 H 1 <0> 0.1105 11 H3 -1.1879 2.8049 0.0229 H 1 <0> 0.1253 12 H4 -3.6264 2.6002 0.0334 H 1 <0> 0.4085 13 H5 -4.9254 0.2581 -0.8632 H 1 <0> 0.0738 14 H6 -4.9169 0.2484 0.9167 H 1 <0> 0.0738 15 O3 -7.2899 1.3796 0.0441 O.co2 1 <0> -0.7571 @BOND 1 1 2 2 2 1 9 1 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 12 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 8 2 14 7 15 1 @MOLECULE ZINC03079336 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4567 1.0915 0.2066 C.3 1 <0> -0.1505 2 C2 0.2519 -0.4009 0.1635 C.2 1 <0> 0.4622 3 O1 1.2065 -1.1415 0.1480 O.2 1 <0> -0.4897 4 O2 -0.9909 -0.9074 0.1422 O.3 1 <0> -0.3664 5 C3 -1.1108 -2.3308 0.1015 C.3 1 <0> 0.0295 6 C4 -2.5910 -2.7176 0.0823 C.3 1 <0> -0.0006 7 N1 -3.1974 -2.2714 -1.1791 N.4 1 <0> -0.2721 8 C5 -2.4263 -2.8064 -2.3093 C.3 1 <0> -0.0542 9 C6 -4.5812 -2.7582 -1.2563 C.3 1 <0> -0.0453 10 C7 -3.1910 -0.8034 -1.2332 C.3 1 <0> -0.0471 11 H1 1.5242 1.3115 0.2188 H 1 <0> 0.1116 12 H2 0.0021 1.5462 -0.6735 H 1 <0> 0.1044 13 H3 -0.0079 1.4962 1.1057 H 1 <0> 0.1080 14 H4 -0.6243 -2.7109 -0.7968 H 1 <0> 0.0948 15 H5 -0.6343 -2.7609 0.9824 H 1 <0> 0.1144 16 H6 -2.6847 -3.8002 0.1675 H 1 <0> 0.1489 17 H7 -3.1018 -2.2417 0.9193 H 1 <0> 0.1414 18 H8 -2.4311 -3.8957 -2.2692 H 1 <0> 0.1244 19 H9 -2.8763 -2.4753 -3.2452 H 1 <0> 0.1264 20 H10 -1.3995 -2.4452 -2.2520 H 1 <0> 0.1197 21 H11 -5.1533 -2.3613 -0.4177 H 1 <0> 0.1231 22 H12 -5.0311 -2.4272 -2.1923 H 1 <0> 0.1241 23 H13 -4.5859 -3.8475 -1.2162 H 1 <0> 0.1220 24 H14 -2.1697 -0.4495 -1.3740 H 1 <0> 0.1297 25 H15 -3.8098 -0.4678 -2.0653 H 1 <0> 0.1185 26 H16 -3.5886 -0.4038 -0.3003 H 1 <0> 0.1230 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 14 1 10 5 15 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 1 15 7 9 1 16 7 10 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 @MOLECULE ZINC00000096 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0540 1.4705 0.2994 C.3 1 <0> -0.0477 2 N1 -0.0296 0.0017 0.2882 N.4 1 <0> -0.3865 3 C2 0.5604 -0.4878 1.5414 C.3 1 <0> -0.0538 4 C3 -1.4007 -0.5099 0.1599 C.3 1 <0> -0.0123 5 C4 -1.3658 -2.0333 0.0229 C.3 1 <0> -0.1440 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> 0.0143 7 H1 -3.3915 -2.2191 0.7321 H 1 <0> 0.1108 8 C6 -3.3990 -2.0640 -1.3963 C.ar 1 <0> -0.0819 9 C7 -2.7600 -2.2998 -2.5993 C.ar 1 <0> -0.1120 10 C8 -3.3150 -1.8398 -3.7786 C.ar 1 <0> -0.0873 11 C9 -4.5100 -1.1435 -3.7551 C.ar 1 <0> -0.0853 12 C10 -5.1490 -0.9078 -2.5512 C.ar 1 <0> -0.0850 13 C11 -4.5960 -1.3727 -1.3728 C.ar 1 <0> -0.0990 14 Br1 -5.2694 -0.5134 -5.3682 Br 1 <0> -0.0338 15 C12 -2.7688 -4.0729 -0.1223 C.ar 1 <0> 0.1265 16 C13 -1.7219 -4.7340 -0.7368 C.ar 1 <0> -0.1743 17 C14 -1.7084 -6.1202 -0.7417 C.ar 1 <0> -0.0683 18 C15 -2.7530 -6.7927 -0.1256 C.ar 1 <0> -0.1647 19 C16 -3.7655 -6.0639 0.4686 C.ar 1 <0> 0.1109 20 N2 -3.7429 -4.7453 0.4587 N.ar 1 <0> -0.4757 21 H2 0.9633 1.8501 0.3947 H 1 <0> 0.1254 22 H3 -0.4918 1.8337 -0.6304 H 1 <0> 0.1237 23 H4 -0.6517 1.8175 1.1423 H 1 <0> 0.1229 24 H5 1.5777 -0.1082 1.6366 H 1 <0> 0.1254 25 H6 -0.0373 -0.1407 2.3842 H 1 <0> 0.1237 26 H7 0.5785 -1.5776 1.5331 H 1 <0> 0.1240 27 H8 -1.9744 -0.2377 1.0458 H 1 <0> 0.1344 28 H9 -1.8690 -0.0762 -0.7237 H 1 <0> 0.1341 29 H10 -0.7921 -2.3054 -0.8630 H 1 <0> 0.0940 30 H11 -0.8975 -2.4669 0.9065 H 1 <0> 0.0981 31 H12 -1.8269 -2.8432 -2.6176 H 1 <0> 0.1293 32 H13 -2.8155 -2.0238 -4.7184 H 1 <0> 0.1368 33 H14 -6.0820 -0.3642 -2.5323 H 1 <0> 0.1390 34 H15 -5.0969 -1.1923 -0.4332 H 1 <0> 0.1366 35 H16 -0.9248 -4.1777 -1.2074 H 1 <0> 0.1306 36 H17 -0.9036 -6.6636 -1.2145 H 1 <0> 0.1393 37 H18 -2.7751 -7.8723 -0.1107 H 1 <0> 0.1420 38 H19 -4.5827 -6.5801 0.9505 H 1 <0> 0.1629 39 H20 0.5237 -0.3195 -0.4920 H 1 <0> 0.4266 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 39 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 15 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 14 1 28 12 13 ar 29 12 33 1 30 13 34 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 20 ar 40 19 38 1 @MOLECULE ZINC02517065 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0181 1.6857 8.4205 C.3 1 <0> -0.1543 2 C2 2.9897 0.1581 8.3391 C.3 1 <0> -0.1255 3 C3 2.6725 -0.2704 6.9050 C.3 1 <0> -0.1206 4 C4 2.6441 -1.7980 6.8236 C.3 1 <0> -0.1103 5 C5 2.3268 -2.2265 5.3895 C.3 1 <0> -0.1192 6 C6 2.2989 -3.7311 5.3094 C.2 1 <0> 0.4551 7 O1 2.5110 -4.3928 6.2978 O.2 1 <0> -0.5001 8 O2 2.0384 -4.3362 4.1398 O.3 1 <0> -0.3248 9 C7 2.1003 -5.7637 4.1200 C.3 1 <0> 0.1052 10 H1 1.8538 -6.1242 3.1213 H 1 <0> 0.1349 11 C8 1.0998 -6.3316 5.1286 C.3 1 <0> -0.2292 12 C9 -0.2978 -5.9361 4.7269 C.2 1 <0> 0.4925 13 O3 -0.4873 -5.3535 3.6728 O.co2 1 <0> -0.6865 14 O4 -1.2390 -6.1986 5.4561 O.co2 1 <0> -0.6838 15 C10 3.5131 -6.2181 4.4920 C.3 1 <0> -0.0525 16 N1 4.4483 -5.8309 3.4273 N.4 1 <0> -0.2680 17 C11 4.4029 -4.3744 3.2417 C.3 1 <0> -0.0569 18 C12 5.8103 -6.2347 3.8012 C.3 1 <0> -0.0432 19 C13 4.0667 -6.4963 2.1745 C.3 1 <0> -0.0530 20 H2 2.0459 2.0831 8.1292 H 1 <0> 0.0554 21 H3 3.2441 1.9909 9.4422 H 1 <0> 0.0547 22 H4 3.7845 2.0711 7.7481 H 1 <0> 0.0529 23 H5 3.9619 -0.2394 8.6305 H 1 <0> 0.0604 24 H6 2.2233 -0.2274 9.0115 H 1 <0> 0.0642 25 H7 1.7002 0.1271 6.6137 H 1 <0> 0.0677 26 H8 3.4389 0.1151 6.2327 H 1 <0> 0.0629 27 H9 3.6163 -2.1955 7.1150 H 1 <0> 0.0685 28 H10 1.8777 -2.1835 7.4960 H 1 <0> 0.0765 29 H11 1.3546 -1.8290 5.0982 H 1 <0> 0.1144 30 H12 3.0933 -1.8410 4.7172 H 1 <0> 0.1018 31 H13 1.1789 -7.4186 5.1462 H 1 <0> 0.0790 32 H14 1.3187 -5.9353 6.1201 H 1 <0> 0.1008 33 H15 3.8121 -5.7459 5.4277 H 1 <0> 0.1446 34 H16 3.5267 -7.3015 4.6112 H 1 <0> 0.1395 35 H17 4.5142 -3.8814 4.2074 H 1 <0> 0.1072 36 H18 5.2137 -4.0669 2.5813 H 1 <0> 0.1181 37 H19 3.4473 -4.0941 2.7986 H 1 <0> 0.1449 38 H20 5.8439 -7.3155 3.9389 H 1 <0> 0.1192 39 H21 6.5042 -5.9474 3.0112 H 1 <0> 0.1197 40 H22 6.0934 -5.7410 4.7308 H 1 <0> 0.1169 41 H23 3.0561 -6.1967 1.8971 H 1 <0> 0.1288 42 H24 4.7606 -6.2090 1.3845 H 1 <0> 0.1212 43 H25 4.1003 -7.5771 2.3123 H 1 <0> 0.1209 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 2 18 6 8 1 19 8 9 1 20 9 10 1 21 9 11 1 22 9 15 1 23 11 12 1 24 11 31 1 25 11 32 1 26 12 13 2 27 12 14 1 28 15 16 1 29 15 33 1 30 15 34 1 31 16 17 1 32 16 18 1 33 16 19 1 34 17 35 1 35 17 36 1 36 17 37 1 37 18 38 1 38 18 39 1 39 18 40 1 40 19 41 1 41 19 42 1 42 19 43 1 @MOLECULE ZINC01506211 49 51 0 0 0 SMALL USER_CHARGES 7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid @ATOM 1 C1 2.5657 -3.3103 -4.6738 C.3 1 <0> -0.1433 2 C2 3.1277 -1.9066 -4.4393 C.3 1 <0> -0.0528 3 C3 3.2843 -1.1892 -5.7816 C.3 1 <0> -0.1423 4 C4 2.1832 -1.1277 -3.5606 C.ar 1 <0> -0.0900 5 C5 0.8825 -0.9011 -3.9713 C.ar 1 <0> -0.1212 6 C6 0.0256 -0.1825 -3.1631 C.ar 1 <0> -0.1152 7 C7 0.4607 0.3145 -1.9422 C.ar 1 <0> -0.0503 8 C8 1.7522 0.0822 -1.5275 C.ar 1 <0> -0.0724 9 C9 2.6143 -0.6390 -2.3452 C.ar 1 <0> -0.1226 10 C10 2.2900 0.5769 -0.2103 C.3 1 <0> -0.0773 11 C11 1.3857 1.6619 0.3728 C.3 1 <0> -0.1225 12 C12 -0.0570 1.1545 0.3347 C.3 1 <0> -0.0444 13 H1 -0.0879 0.1452 0.7451 H 1 <0> 0.0750 14 C13 -0.5213 1.1126 -1.1178 C.3 1 <0> -0.0096 15 C14 -0.5858 2.5331 -1.6869 C.3 1 <0> -0.0987 16 C15 -1.5315 3.3887 -0.8440 C.3 1 <0> -0.1302 17 C16 -1.0026 3.4574 0.5911 C.3 1 <0> -0.0863 18 C17 -0.9656 2.0534 1.1632 C.3 1 <0> -0.1018 19 C18 -0.4359 2.1270 2.5967 C.3 1 <0> -0.1261 20 C19 -2.3588 1.4791 1.1771 C.2 1 <0> 0.4872 21 O1 -3.3006 2.1713 0.8710 O.co2 1 <0> -0.6418 22 C20 -1.9033 0.4608 -1.1949 C.3 1 <0> -0.1595 23 H2 1.5938 -3.2357 -5.1614 H 1 <0> 0.0561 24 H3 3.2489 -3.8737 -5.3093 H 1 <0> 0.0533 25 H4 2.4542 -3.8214 -3.7175 H 1 <0> 0.0555 26 H5 4.0996 -1.9812 -3.9516 H 1 <0> 0.0723 27 H6 3.6846 -0.1893 -5.6146 H 1 <0> 0.0543 28 H7 3.9674 -1.7526 -6.4172 H 1 <0> 0.0533 29 H8 2.3123 -1.1147 -6.2693 H 1 <0> 0.0559 30 H9 0.5389 -1.2845 -4.9206 H 1 <0> 0.1140 31 H10 -0.9908 -0.0057 -3.4825 H 1 <0> 0.1226 32 H11 3.6305 -0.8178 -2.0262 H 1 <0> 0.1130 33 H12 3.2890 0.9859 -0.3617 H 1 <0> 0.0660 34 H13 2.3464 -0.2572 0.4892 H 1 <0> 0.0721 35 H14 1.4714 2.5710 -0.2224 H 1 <0> 0.0643 36 H15 1.6756 1.8684 1.4030 H 1 <0> 0.0689 37 H16 0.4109 2.9743 -1.6731 H 1 <0> 0.0527 38 H17 -0.9496 2.4956 -2.7137 H 1 <0> 0.0508 39 H18 -1.5829 4.3942 -1.2617 H 1 <0> 0.0440 40 H19 -2.5259 2.9422 -0.8458 H 1 <0> 0.0981 41 H20 0.0022 3.8799 0.5896 H 1 <0> 0.0428 42 H21 -1.6609 4.0841 1.1928 H 1 <0> 0.0572 43 H22 0.5742 2.5366 2.5903 H 1 <0> 0.0449 44 H23 -1.0849 2.7700 3.1913 H 1 <0> 0.0442 45 H24 -0.4198 1.1269 3.0299 H 1 <0> 0.0558 46 H25 -2.6527 1.1511 -0.8076 H 1 <0> 0.0955 47 H26 -2.1337 0.2191 -2.2325 H 1 <0> 0.0340 48 H27 -1.9082 -0.4522 -0.5995 H 1 <0> 0.0696 49 O2 -2.5534 0.1986 1.5294 O.co2 1 <0> -0.7654 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 30 1 15 6 7 ar 16 6 31 1 17 7 14 1 18 7 8 ar 19 8 9 ar 20 8 10 1 21 9 32 1 22 10 11 1 23 10 33 1 24 10 34 1 25 11 12 1 26 11 35 1 27 11 36 1 28 12 13 1 29 12 18 1 30 12 14 1 31 14 15 1 32 14 22 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 17 1 37 16 39 1 38 16 40 1 39 17 18 1 40 17 41 1 41 17 42 1 42 18 19 1 43 18 20 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 21 2 48 20 49 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE ZINC00000036 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1390 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1225 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1075 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0706 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1170 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1213 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0664 8 H1 4.4960 -0.0399 -0.3940 H 1 <0> 0.1010 9 C8 4.0438 -1.1746 1.3559 C.2 1 <0> 0.4787 10 O1 4.0947 -2.3675 1.6028 O.co2 1 <0> -0.6836 11 O2 4.2619 -0.3600 2.2364 O.co2 1 <0> -0.6872 12 O3 3.6140 -1.8361 -0.9083 O.3 1 <0> -0.5535 13 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1148 14 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1169 15 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1202 16 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1181 17 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1168 18 H7 2.9338 -2.4736 -0.6512 H 1 <0> 0.3696 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 18 1 @MOLECULE ZINC01532759 8 7 0 0 0 SMALL USER_CHARGES 2-oxopropanedioic acid @ATOM 1 C1 -1.3160 1.9367 0.0188 C.2 1 <0> 0.2858 2 O1 -1.3324 3.1446 0.0255 O.2 1 <0> -0.4443 3 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4285 4 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5870 5 C3 -2.5975 1.1735 0.0207 C.2 1 <0> 0.4285 6 O3 -2.5810 -0.0392 0.0141 O.co2 1 <0> -0.5871 7 O4 1.1418 1.8973 0.0013 O.co2 1 <0> -0.7623 8 O5 -3.7719 1.8304 0.0299 O.co2 1 <0> -0.7622 @BOND 1 1 2 2 2 1 3 1 3 1 5 1 4 3 4 2 5 3 7 1 6 5 6 2 7 5 8 1 @MOLECULE ZINC40368510 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9745 -0.2752 -0.9649 C.ar 1 <0> -0.0479 2 C2 2.1550 0.4346 -0.9693 C.ar 1 <0> -0.1491 3 C3 2.3800 1.4188 -0.0145 C.ar 1 <0> 0.1270 4 C4 1.4162 1.6917 0.9485 C.ar 1 <0> -0.1502 5 C5 0.2327 0.9869 0.9606 C.ar 1 <0> -0.0666 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0608 7 C7 -1.2634 -0.7608 0.0105 C.2 1 <0> 0.1336 8 C8 -1.2167 -2.1184 -0.0957 C.2 1 <0> -0.0439 9 C9 -2.4259 -2.8610 -0.0886 C.2 1 <0> 0.4032 10 O1 -2.4232 -4.0781 -0.1814 O.2 1 <0> -0.4524 11 C10 -3.6832 -2.1065 0.0355 C.ar 1 <0> -0.2885 12 C11 -4.9234 -2.7585 0.0517 C.ar 1 <0> 0.2466 13 C12 -6.0821 -2.0144 0.1703 C.ar 1 <0> -0.2475 14 C13 -6.0155 -0.6287 0.2722 C.ar 1 <0> 0.2163 15 C14 -4.7926 0.0230 0.2564 C.ar 1 <0> -0.1884 16 C15 -3.6188 -0.7060 0.1392 C.ar 1 <0> 0.2056 17 O2 -2.4200 -0.0864 0.1283 O.3 1 <0> -0.1971 18 O3 -7.1599 0.0925 0.3877 O.3 1 <0> -0.2825 19 C16 -8.3885 -0.6373 0.3974 C.3 1 <0> 0.2216 20 H1 -8.4070 -1.3290 -0.4448 H 1 <0> 0.0753 21 C17 -9.5627 0.3382 0.2828 C.3 1 <0> 0.0668 22 H2 -9.5055 0.8670 -0.6687 H 1 <0> 0.0759 23 C18 -10.8767 -0.4459 0.3544 C.3 1 <0> 0.0795 24 H3 -10.9406 -1.1285 -0.4930 H 1 <0> 0.0815 25 C19 -10.9107 -1.2456 1.6603 C.3 1 <0> 0.0898 26 H4 -11.8174 -1.8496 1.6941 H 1 <0> 0.0771 27 C20 -9.6844 -2.1600 1.7217 C.3 1 <0> 0.1117 28 H5 -9.7200 -2.8718 0.8970 H 1 <0> 0.0827 29 O4 -8.4975 -1.3708 1.6190 O.3 1 <0> -0.3618 30 C21 -9.6795 -2.9186 3.0505 C.3 1 <0> 0.0897 31 O5 -8.6013 -3.8563 3.0597 O.3 1 <0> -0.5692 32 O6 -10.8939 -0.3470 2.7712 O.3 1 <0> -0.5284 33 O7 -11.9785 0.4635 0.3198 O.3 1 <0> -0.5449 34 O8 -9.5079 1.2797 1.3564 O.3 1 <0> -0.5199 35 O9 -4.9864 -4.1104 -0.0487 O.3 1 <0> -0.4740 36 O10 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.4497 37 O11 3.5454 2.1157 -0.0224 O.3 1 <0> -0.4979 38 H6 0.7987 -1.0369 -1.7101 H 1 <0> 0.1364 39 H7 2.9071 0.2256 -1.7157 H 1 <0> 0.1370 40 H8 1.5954 2.4572 1.6889 H 1 <0> 0.1364 41 H9 -0.5157 1.1995 1.7097 H 1 <0> 0.1345 42 H10 -7.0416 -2.5100 0.1835 H 1 <0> 0.1490 43 H11 -4.7536 1.0994 0.3359 H 1 <0> 0.1571 44 H12 -9.5541 -2.2126 3.8714 H 1 <0> 0.0706 45 H13 -10.6240 -3.4497 3.1690 H 1 <0> 0.0660 46 H14 -8.5372 -4.3740 3.8739 H 1 <0> 0.3852 47 H15 -11.6417 0.2657 2.7928 H 1 <0> 0.3863 48 H16 -12.0147 1.0074 -0.4789 H 1 <0> 0.3879 49 H17 -8.6987 1.8088 1.3746 H 1 <0> 0.3824 50 H18 -4.9577 -4.5698 0.8018 H 1 <0> 0.4057 51 H19 -0.0926 -3.7187 -0.2778 H 1 <0> 0.4070 52 H20 3.5195 2.9194 -0.5594 H 1 <0> 0.3953 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC40368512 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9745 -0.2752 -0.9649 C.ar 1 <0> -0.0479 2 C2 2.1550 0.4346 -0.9693 C.ar 1 <0> -0.1488 3 C3 2.3800 1.4188 -0.0145 C.ar 1 <0> 0.1269 4 C4 1.4162 1.6917 0.9485 C.ar 1 <0> -0.1504 5 C5 0.2327 0.9869 0.9606 C.ar 1 <0> -0.0670 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0604 7 C7 -1.2634 -0.7608 0.0105 C.2 1 <0> 0.1329 8 C8 -1.2167 -2.1184 -0.0957 C.2 1 <0> -0.0437 9 C9 -2.4259 -2.8610 -0.0886 C.2 1 <0> 0.4027 10 O1 -2.4232 -4.0781 -0.1814 O.2 1 <0> -0.4522 11 C10 -3.6832 -2.1065 0.0355 C.ar 1 <0> -0.2874 12 C11 -4.9234 -2.7585 0.0517 C.ar 1 <0> 0.2463 13 C12 -6.0821 -2.0144 0.1703 C.ar 1 <0> -0.2444 14 C13 -6.0155 -0.6287 0.2722 C.ar 1 <0> 0.2132 15 C14 -4.7926 0.0230 0.2564 C.ar 1 <0> -0.1904 16 C15 -3.6188 -0.7060 0.1392 C.ar 1 <0> 0.2036 17 O2 -2.4200 -0.0864 0.1283 O.3 1 <0> -0.1979 18 O3 -7.1599 0.0925 0.3877 O.3 1 <0> -0.3198 19 C16 -8.3885 -0.6373 0.3974 C.3 1 <0> 0.2104 20 H1 -8.3571 -1.3915 1.1837 H 1 <0> 0.1199 21 C17 -9.5512 0.3238 0.6579 C.3 1 <0> 0.0682 22 H2 -9.3893 0.8439 1.6021 H 1 <0> 0.0791 23 C18 -9.6255 1.3440 -0.4823 C.3 1 <0> 0.0809 24 H3 -8.7126 1.9392 -0.4990 H 1 <0> 0.0865 25 C19 -9.7750 0.5975 -1.8115 C.3 1 <0> 0.0927 26 H4 -9.7731 1.3134 -2.6335 H 1 <0> 0.0738 27 C20 -8.6036 -0.3742 -1.9767 C.3 1 <0> 0.1029 28 H5 -7.6693 0.1859 -2.0151 H 1 <0> 0.0848 29 O4 -8.5737 -1.2754 -0.8678 O.3 1 <0> -0.3460 30 C21 -8.7771 -1.1667 -3.2739 C.3 1 <0> 0.0888 31 O5 -7.6279 -1.9888 -3.4872 O.3 1 <0> -0.5659 32 O6 -11.0048 -0.1302 -1.8149 O.3 1 <0> -0.5321 33 O7 -10.7516 2.2012 -0.2842 O.3 1 <0> -0.5509 34 O8 -10.7743 -0.4125 0.7220 O.3 1 <0> -0.5126 35 O9 -4.9864 -4.1104 -0.0487 O.3 1 <0> -0.4711 36 O10 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.4499 37 O11 3.5454 2.1157 -0.0224 O.3 1 <0> -0.4979 38 H6 0.7987 -1.0369 -1.7101 H 1 <0> 0.1366 39 H7 2.9071 0.2256 -1.7157 H 1 <0> 0.1371 40 H8 1.5954 2.4572 1.6889 H 1 <0> 0.1361 41 H9 -0.5157 1.1995 1.7097 H 1 <0> 0.1340 42 H10 -7.0416 -2.5100 0.1835 H 1 <0> 0.1552 43 H11 -4.7536 1.0994 0.3359 H 1 <0> 0.1551 44 H12 -9.6646 -1.7951 -3.1998 H 1 <0> 0.0687 45 H13 -8.8897 -0.4759 -4.1094 H 1 <0> 0.0625 46 H14 -7.6690 -2.5208 -4.2937 H 1 <0> 0.3838 47 H15 -11.7901 0.4242 -1.7096 H 1 <0> 0.3853 48 H16 -10.7248 2.7007 0.5434 H 1 <0> 0.3863 49 H17 -10.7949 -1.0807 1.4207 H 1 <0> 0.3778 50 H18 -4.9577 -4.5698 0.8018 H 1 <0> 0.4021 51 H19 -0.0926 -3.7187 -0.2778 H 1 <0> 0.4071 52 H20 3.5195 2.9194 -0.5594 H 1 <0> 0.3953 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC02516902 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1501 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1218 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1305 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.1406 5 N1 1.4714 -2.5260 2.4200 N.pl3 1 <0> -0.7255 6 C5 1.6172 -3.8757 2.6287 C.2 1 <0> 0.6833 7 O1 1.1073 -4.7557 1.7395 O.3 1 <0> -0.7493 8 N2 2.2464 -4.3066 3.6827 N.2 1 <0> -1.1042 9 S1 2.4223 -5.9339 3.9343 S.o2 1 <0> 2.6744 10 O2 1.1192 -6.4528 4.1620 O.2 1 <0> -1.0088 11 O3 3.2640 -6.4168 2.8963 O.2 1 <0> -1.0088 12 C6 3.3145 -6.1347 5.4405 C.ar 1 <0> -0.6209 13 C7 4.6956 -6.1905 5.4235 C.ar 1 <0> -0.0252 14 C8 5.3955 -6.3481 6.6051 C.ar 1 <0> -0.1257 15 C9 4.7144 -6.4494 7.8037 C.ar 1 <0> -0.0626 16 C10 3.3333 -6.3927 7.8207 C.ar 1 <0> -0.1257 17 C11 2.6335 -6.2308 6.6396 C.ar 1 <0> -0.0253 18 C12 5.4774 -6.6221 9.0917 C.3 1 <0> 0.1165 19 O4 5.7757 -5.3386 9.6444 O.3 1 <0> -0.5645 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0524 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0510 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0524 23 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0635 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0635 25 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0646 26 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0646 27 H8 -0.2598 -2.4180 1.2409 H 1 <0> 0.0541 28 H9 1.2730 -2.3923 0.3363 H 1 <0> 0.0541 29 H10 1.8375 -1.8942 3.0584 H 1 <0> 0.3926 30 H11 5.2278 -6.1114 4.4871 H 1 <0> 0.1393 31 H12 6.4745 -6.3924 6.5917 H 1 <0> 0.1264 32 H13 2.8011 -6.4722 8.7571 H 1 <0> 0.1264 33 H14 1.5547 -6.1828 6.6533 H 1 <0> 0.1394 34 H15 4.8730 -7.1906 9.7986 H 1 <0> 0.0559 35 H16 6.4061 -7.1577 8.8948 H 1 <0> 0.0559 36 H17 6.2670 -5.3733 10.4766 H 1 <0> 0.3779 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 6 7 1 17 6 8 2 18 8 9 1 19 9 10 2 20 9 11 2 21 9 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 30 1 26 14 15 ar 27 14 31 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 32 1 32 17 33 1 33 18 19 1 34 18 34 1 35 18 35 1 36 19 36 1 @MOLECULE ZINC40368513 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9745 -0.2752 -0.9649 C.ar 1 <0> -0.0478 2 C2 2.1550 0.4346 -0.9693 C.ar 1 <0> -0.1490 3 C3 2.3800 1.4188 -0.0145 C.ar 1 <0> 0.1271 4 C4 1.4162 1.6917 0.9485 C.ar 1 <0> -0.1502 5 C5 0.2327 0.9869 0.9606 C.ar 1 <0> -0.0666 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0608 7 C7 -1.2634 -0.7608 0.0105 C.2 1 <0> 0.1336 8 C8 -1.2167 -2.1184 -0.0957 C.2 1 <0> -0.0438 9 C9 -2.4259 -2.8610 -0.0886 C.2 1 <0> 0.4032 10 O1 -2.4232 -4.0781 -0.1814 O.2 1 <0> -0.4523 11 C10 -3.6832 -2.1065 0.0355 C.ar 1 <0> -0.2881 12 C11 -4.9234 -2.7585 0.0517 C.ar 1 <0> 0.2466 13 C12 -6.0821 -2.0144 0.1703 C.ar 1 <0> -0.2470 14 C13 -6.0155 -0.6287 0.2722 C.ar 1 <0> 0.2153 15 C14 -4.7926 0.0230 0.2564 C.ar 1 <0> -0.1881 16 C15 -3.6188 -0.7060 0.1392 C.ar 1 <0> 0.2055 17 O2 -2.4200 -0.0864 0.1283 O.3 1 <0> -0.1970 18 O3 -7.1599 0.0925 0.3877 O.3 1 <0> -0.2836 19 C16 -8.3885 -0.6373 0.3974 C.3 1 <0> 0.2254 20 H1 -8.4070 -1.3290 -0.4448 H 1 <0> 0.0793 21 C17 -9.5627 0.3382 0.2828 C.3 1 <0> 0.0626 22 H2 -9.5216 1.0557 1.1023 H 1 <0> 0.0949 23 C18 -10.8767 -0.4459 0.3544 C.3 1 <0> 0.0865 24 H3 -10.9406 -1.1285 -0.4930 H 1 <0> 0.0777 25 C19 -10.9107 -1.2456 1.6603 C.3 1 <0> 0.0865 26 H4 -11.8174 -1.8496 1.6941 H 1 <0> 0.0892 27 C20 -9.6844 -2.1600 1.7217 C.3 1 <0> 0.1089 28 H5 -9.7200 -2.8718 0.8970 H 1 <0> 0.0884 29 O4 -8.4975 -1.3708 1.6190 O.3 1 <0> -0.3672 30 C21 -9.6795 -2.9186 3.0505 C.3 1 <0> 0.0892 31 O5 -8.6013 -3.8563 3.0597 O.3 1 <0> -0.5681 32 O6 -10.8939 -0.3470 2.7712 O.3 1 <0> -0.5454 33 O7 -11.9785 0.4635 0.3198 O.3 1 <0> -0.5526 34 O8 -9.4868 1.0325 -0.9639 O.3 1 <0> -0.5566 35 O9 -4.9864 -4.1104 -0.0487 O.3 1 <0> -0.4736 36 O10 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.4497 37 O11 3.5454 2.1157 -0.0224 O.3 1 <0> -0.4979 38 H6 0.7987 -1.0369 -1.7101 H 1 <0> 0.1365 39 H7 2.9071 0.2256 -1.7157 H 1 <0> 0.1370 40 H8 1.5954 2.4572 1.6889 H 1 <0> 0.1363 41 H9 -0.5157 1.1995 1.7097 H 1 <0> 0.1345 42 H10 -7.0416 -2.5100 0.1835 H 1 <0> 0.1489 43 H11 -4.7536 1.0994 0.3359 H 1 <0> 0.1573 44 H12 -9.5541 -2.2126 3.8714 H 1 <0> 0.0705 45 H13 -10.6240 -3.4497 3.1690 H 1 <0> 0.0680 46 H14 -8.5372 -4.3740 3.8739 H 1 <0> 0.3861 47 H15 -11.6417 0.2657 2.7928 H 1 <0> 0.3906 48 H16 -12.0147 1.0074 -0.4789 H 1 <0> 0.3969 49 H17 -8.6764 1.5474 -1.0787 H 1 <0> 0.3952 50 H18 -4.9577 -4.5698 0.8018 H 1 <0> 0.4056 51 H19 -0.0926 -3.7187 -0.2778 H 1 <0> 0.4070 52 H20 3.5195 2.9194 -0.5594 H 1 <0> 0.3953 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC01532761 17 16 0 0 0 SMALL USER_CHARGES 3-oxohexanedioic acid @ATOM 1 C1 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1409 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1477 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4624 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6464 5 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.3386 6 O2 -3.8104 2.8730 0.0357 O.2 1 <0> -0.4181 7 C5 -5.0887 0.8943 0.0310 C.3 1 <0> -0.2087 8 C6 -6.2473 1.8579 0.0418 C.2 1 <0> 0.4585 9 O3 -6.0427 3.0487 0.0473 O.co2 1 <0> -0.6060 10 H1 -2.4219 0.3601 -0.8010 H 1 <0> 0.0801 11 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.0870 12 H3 -1.3915 2.5607 0.9126 H 1 <0> 0.0674 13 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0673 14 H5 -5.1377 0.3232 -0.7884 H 1 <0> 0.0860 15 H6 -5.1338 0.2621 0.9178 H 1 <0> 0.0926 16 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7835 17 O5 -7.5067 1.3934 0.0452 O.co2 1 <0> -0.7886 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 16 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 2 16 8 17 1 @MOLECULE ZINC40368514 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9745 -0.2752 -0.9649 C.ar 1 <0> -0.0479 2 C2 2.1550 0.4346 -0.9693 C.ar 1 <0> -0.1489 3 C3 2.3800 1.4188 -0.0145 C.ar 1 <0> 0.1268 4 C4 1.4162 1.6917 0.9485 C.ar 1 <0> -0.1504 5 C5 0.2327 0.9869 0.9606 C.ar 1 <0> -0.0669 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0604 7 C7 -1.2634 -0.7608 0.0105 C.2 1 <0> 0.1332 8 C8 -1.2167 -2.1184 -0.0957 C.2 1 <0> -0.0442 9 C9 -2.4259 -2.8610 -0.0886 C.2 1 <0> 0.4029 10 O1 -2.4232 -4.0781 -0.1814 O.2 1 <0> -0.4529 11 C10 -3.6832 -2.1065 0.0355 C.ar 1 <0> -0.2882 12 C11 -4.9234 -2.7585 0.0517 C.ar 1 <0> 0.2459 13 C12 -6.0821 -2.0144 0.1703 C.ar 1 <0> -0.2462 14 C13 -6.0155 -0.6287 0.2722 C.ar 1 <0> 0.2119 15 C14 -4.7926 0.0230 0.2564 C.ar 1 <0> -0.1899 16 C15 -3.6188 -0.7060 0.1392 C.ar 1 <0> 0.2038 17 O2 -2.4200 -0.0864 0.1283 O.3 1 <0> -0.1979 18 O3 -7.1599 0.0925 0.3877 O.3 1 <0> -0.3094 19 C16 -8.3885 -0.6373 0.3974 C.3 1 <0> 0.2125 20 H1 -8.3571 -1.3915 1.1837 H 1 <0> 0.1206 21 C17 -9.5512 0.3238 0.6579 C.3 1 <0> 0.0664 22 H2 -10.4843 -0.2377 0.7057 H 1 <0> 0.1043 23 C18 -9.6255 1.3440 -0.4823 C.3 1 <0> 0.0837 24 H3 -8.7126 1.9392 -0.4990 H 1 <0> 0.0825 25 C19 -9.7750 0.5975 -1.8115 C.3 1 <0> 0.0899 26 H4 -9.7731 1.3134 -2.6335 H 1 <0> 0.0853 27 C20 -8.6036 -0.3742 -1.9767 C.3 1 <0> 0.1000 28 H5 -7.6693 0.1859 -2.0151 H 1 <0> 0.0898 29 O4 -8.5737 -1.2754 -0.8678 O.3 1 <0> -0.3512 30 C21 -8.7771 -1.1667 -3.2739 C.3 1 <0> 0.0886 31 O5 -7.6279 -1.9888 -3.4872 O.3 1 <0> -0.5647 32 O6 -11.0048 -0.1302 -1.8149 O.3 1 <0> -0.5487 33 O7 -10.7516 2.2012 -0.2842 O.3 1 <0> -0.5586 34 O8 -9.3397 1.0046 1.8964 O.3 1 <0> -0.5502 35 O9 -4.9864 -4.1104 -0.0487 O.3 1 <0> -0.4714 36 O10 -0.0202 -2.7570 -0.2082 O.3 1 <0> -0.4500 37 O11 3.5454 2.1157 -0.0224 O.3 1 <0> -0.4980 38 H6 0.7987 -1.0369 -1.7101 H 1 <0> 0.1365 39 H7 2.9071 0.2256 -1.7157 H 1 <0> 0.1370 40 H8 1.5954 2.4572 1.6889 H 1 <0> 0.1361 41 H9 -0.5157 1.1995 1.7097 H 1 <0> 0.1342 42 H10 -7.0416 -2.5100 0.1835 H 1 <0> 0.1545 43 H11 -4.7536 1.0994 0.3359 H 1 <0> 0.1549 44 H12 -9.6646 -1.7951 -3.1998 H 1 <0> 0.0686 45 H13 -8.8897 -0.4759 -4.1094 H 1 <0> 0.0643 46 H14 -7.6690 -2.5208 -4.2937 H 1 <0> 0.3847 47 H15 -11.7901 0.4242 -1.7096 H 1 <0> 0.3895 48 H16 -10.7248 2.7007 0.5434 H 1 <0> 0.3951 49 H17 -9.2782 0.4177 2.6624 H 1 <0> 0.3884 50 H18 -4.9577 -4.5698 0.8018 H 1 <0> 0.4019 51 H19 -0.0926 -3.7187 -0.2778 H 1 <0> 0.4069 52 H20 3.5195 2.9194 -0.5594 H 1 <0> 0.3953 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 36 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 35 1 23 13 14 ar 24 13 42 1 25 14 15 ar 26 14 18 1 27 15 16 ar 28 15 43 1 29 16 17 1 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC00020244 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8641 -0.3579 -0.9947 C.3 1 <0> -0.0536 2 N1 -0.0117 -0.0050 0.1306 N.4 1 <0> -0.3871 3 C2 -0.0442 1.4554 0.2866 C.3 1 <0> -0.0474 4 C3 -1.3698 -0.4997 -0.1319 C.3 1 <0> -0.0020 5 C4 -1.3622 -2.0296 -0.1420 C.3 1 <0> 0.0261 6 O1 -1.0213 -2.5128 1.1590 O.3 1 <0> -0.3836 7 C5 -0.9859 -3.9379 1.2588 C.3 1 <0> 0.1879 8 C6 0.4018 -4.4297 0.9370 C.ar 1 <0> -0.1198 9 C7 1.5051 -3.7373 1.3999 C.ar 1 <0> -0.1038 10 C8 2.7780 -4.1884 1.1047 C.ar 1 <0> -0.1213 11 C9 2.9476 -5.3321 0.3470 C.ar 1 <0> -0.1086 12 C10 1.8443 -6.0250 -0.1151 C.ar 1 <0> -0.1125 13 C11 0.5714 -5.5763 0.1838 C.ar 1 <0> -0.1060 14 C12 -1.3533 -4.3525 2.6603 C.ar 1 <0> -0.0952 15 C13 -0.9756 -3.5686 3.7345 C.ar 1 <0> -0.0932 16 C14 -1.3127 -3.9490 5.0200 C.ar 1 <0> -0.1209 17 C15 -2.0278 -5.1129 5.2314 C.ar 1 <0> -0.1080 18 C16 -2.4063 -5.8963 4.1572 C.ar 1 <0> -0.1143 19 C17 -2.0730 -5.5138 2.8713 C.ar 1 <0> -0.1058 20 H1 1.8718 0.0091 -0.7998 H 1 <0> 0.1255 21 H2 0.8882 -1.4415 -1.1104 H 1 <0> 0.1224 22 H3 0.4822 0.0967 -1.9088 H 1 <0> 0.1234 23 H4 -0.4429 1.9089 -0.6208 H 1 <0> 0.1224 24 H5 -0.6797 1.7164 1.1328 H 1 <0> 0.1240 25 H6 0.9661 1.8244 0.4636 H 1 <0> 0.1246 26 H7 -2.0429 -0.1448 0.6484 H 1 <0> 0.1400 27 H8 -1.7096 -0.1317 -1.1000 H 1 <0> 0.1435 28 H9 -2.3509 -2.3961 -0.4181 H 1 <0> 0.0992 29 H10 -0.6280 -2.3846 -0.8653 H 1 <0> 0.0771 30 H11 -1.6968 -4.3693 0.5541 H 1 <0> 0.0862 31 H12 1.3726 -2.8437 1.9918 H 1 <0> 0.1185 32 H13 3.6400 -3.6470 1.4657 H 1 <0> 0.1251 33 H14 3.9421 -5.6841 0.1158 H 1 <0> 0.1273 34 H15 1.9768 -6.9184 -0.7073 H 1 <0> 0.1288 35 H16 -0.2906 -6.1197 -0.1741 H 1 <0> 0.1243 36 H17 -0.4169 -2.6593 3.5693 H 1 <0> 0.1199 37 H18 -1.0169 -3.3369 5.8593 H 1 <0> 0.1254 38 H19 -2.2905 -5.4104 6.2358 H 1 <0> 0.1272 39 H20 -2.9648 -6.8058 4.3223 H 1 <0> 0.1287 40 H21 -2.3719 -6.1239 2.0318 H 1 <0> 0.1231 41 H22 0.3418 -0.4258 0.9768 H 1 <0> 0.4324 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 41 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 1 18 7 8 1 19 7 14 1 20 7 30 1 21 8 13 ar 22 8 9 ar 23 9 10 ar 24 9 31 1 25 10 11 ar 26 10 32 1 27 11 12 ar 28 11 33 1 29 12 13 ar 30 12 34 1 31 13 35 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 15 36 1 36 16 17 ar 37 16 37 1 38 17 18 ar 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 @MOLECULE ZINC03870110 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3789 0.0096 C.ar 1 <0> -0.1244 2 C2 1.1808 2.0726 0.0019 C.ar 1 <0> 0.0274 3 C3 2.3727 1.3386 -0.0134 C.ar 1 <0> -0.1388 4 C4 2.3057 -0.0554 -0.0203 C.ar 1 <0> 0.1819 5 N1 1.1413 -0.6698 -0.0129 N.ar 1 <0> -0.3260 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1848 7 C6 1.1095 -2.1345 -0.0209 C.3 1 <0> 0.2483 8 H1 2.0261 -2.5356 0.4115 H 1 <0> 0.1600 9 C7 0.9192 -2.6603 -1.4609 C.3 1 <0> 0.0729 10 H2 1.8772 -2.9540 -1.8900 H 1 <0> 0.1160 11 C8 0.0011 -3.8916 -1.2927 C.3 1 <0> 0.0482 12 H3 0.5052 -4.7940 -1.6386 H 1 <0> 0.1055 13 C9 -0.2547 -3.9640 0.2290 C.3 1 <0> 0.0506 14 H4 0.4517 -4.6473 0.7005 H 1 <0> 0.1094 15 O1 -0.0420 -2.6163 0.7056 O.3 1 <0> -0.3436 16 C10 -1.6917 -4.4098 0.5069 C.3 1 <0> 0.0777 17 O2 -1.8732 -4.5826 1.9138 O.3 1 <0> -0.5655 18 O3 -1.2255 -3.7021 -2.0010 O.3 1 <0> -0.5409 19 O4 0.2893 -1.6703 -2.2764 O.3 1 <0> -0.5480 20 C11 3.6803 2.0284 -0.0227 C.2 1 <0> 0.5690 21 O5 4.7089 1.3809 -0.0360 O.2 1 <0> -0.5100 22 N2 3.7318 3.3752 -0.0164 N.am 1 <0> -0.8323 23 H5 -0.9559 1.9118 0.0259 H 1 <0> 0.1941 24 H6 1.1954 3.1525 0.0072 H 1 <0> 0.1794 25 H7 3.2169 -0.6351 -0.0321 H 1 <0> 0.2170 26 H8 -0.9310 -0.5480 0.0080 H 1 <0> 0.2105 27 H9 -2.3844 -3.6517 0.1416 H 1 <0> 0.0703 28 H10 -1.8843 -5.3538 -0.0029 H 1 <0> 0.0738 29 H11 -2.7635 -4.8654 2.1637 H 1 <0> 0.3951 30 H12 -1.8399 -4.4454 -1.9295 H 1 <0> 0.3954 31 H13 0.1454 -1.9478 -3.1915 H 1 <0> 0.4125 32 H14 2.9109 3.8918 -0.0058 H 1 <0> 0.4054 33 H15 4.5897 3.8277 -0.0225 H 1 <0> 0.4244 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 19 1 19 11 12 1 20 11 13 1 21 11 18 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 27 1 27 16 28 1 28 17 29 1 29 18 30 1 30 19 31 1 31 20 21 2 32 20 22 am 33 22 32 1 34 22 33 1 @MOLECULE ZINC01577077 13 12 0 0 0 SMALL USER_CHARGES 2-methylsulfanylethanol @ATOM 1 C1 2.4526 5.6274 0.0089 C.3 1 <0> -0.1176 2 S1 2.7918 3.8455 -0.0039 S.3 1 <0> -0.2545 3 C2 1.1449 3.0852 0.0077 C.3 1 <0> -0.0921 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0927 5 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5722 6 H1 1.8715 5.8930 -0.8742 H 1 <0> 0.0790 7 H2 1.8885 5.8835 0.9057 H 1 <0> 0.0790 8 H3 3.3942 6.1766 0.0028 H 1 <0> 0.1063 9 H4 0.5912 3.4042 -0.8753 H 1 <0> 0.0888 10 H5 0.6082 3.3946 0.9045 H 1 <0> 0.0888 11 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0571 12 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0571 13 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3873 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE ZINC00020240 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1864 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0237 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1853 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5024 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0455 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0867 7 H1 -3.4743 -1.7319 -1.0509 H 1 <0> 0.1348 8 C6 -4.1475 -0.3621 -2.5712 C.3 1 <0> 0.0290 9 O1 -5.4460 -0.9578 -2.6037 O.3 1 <0> -0.2976 10 C7 -6.1730 -0.7902 -3.7385 C.ar 1 <0> 0.1358 11 C8 -5.6568 -0.0834 -4.7882 C.ar 1 <0> -0.2166 12 C9 -6.3892 0.0973 -5.9580 C.ar 1 <0> -0.0839 13 C10 -7.6399 -0.4245 -6.0915 C.ar 1 <0> -0.1302 14 C11 -8.2062 -1.1581 -5.0353 C.ar 1 <0> -0.0207 15 C12 -7.4628 -1.3490 -3.8442 C.ar 1 <0> -0.0669 16 C13 -8.0269 -2.0859 -2.7904 C.ar 1 <0> -0.0916 17 C14 -9.2755 -2.6106 -2.9280 C.ar 1 <0> -0.1198 18 C15 -10.0052 -2.4276 -4.1011 C.ar 1 <0> -0.0996 19 C16 -9.4946 -1.7103 -5.1390 C.ar 1 <0> -0.1126 20 O2 -4.2221 -0.0137 -0.1809 O.3 1 <0> -0.5426 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1080 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0796 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0835 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1399 25 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 26 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0831 27 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1084 28 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4304 29 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1411 30 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1463 31 H12 -4.2389 0.7159 -2.7039 H 1 <0> 0.0781 32 H13 -3.5374 -0.7766 -3.3737 H 1 <0> 0.0827 33 H14 -4.6670 0.3413 -4.7087 H 1 <0> 0.1233 34 H15 -5.9587 0.6606 -6.7727 H 1 <0> 0.1282 35 H16 -8.1947 -0.2748 -7.0059 H 1 <0> 0.1330 36 H17 -7.4729 -2.2360 -1.8755 H 1 <0> 0.1299 37 H18 -9.7069 -3.1772 -2.1160 H 1 <0> 0.1276 38 H19 -10.9936 -2.8547 -4.1849 H 1 <0> 0.1293 39 H20 -10.0715 -1.5762 -6.0421 H 1 <0> 0.1342 40 H21 -4.2734 0.9478 -0.2701 H 1 <0> 0.3904 41 H22 -1.8730 -0.1212 0.7986 H 1 <0> 0.4317 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 41 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 16 17 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE ZINC03870111 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3789 0.0096 C.ar 1 <0> -0.1191 2 C2 1.1808 2.0726 0.0019 C.ar 1 <0> 0.0280 3 C3 2.3727 1.3386 -0.0134 C.ar 1 <0> -0.1357 4 C4 2.3057 -0.0554 -0.0203 C.ar 1 <0> 0.1954 5 N1 1.1413 -0.6698 -0.0129 N.ar 1 <0> -0.3385 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1462 7 C6 1.1095 -2.1345 -0.0209 C.3 1 <0> 0.2495 8 H1 2.0541 -2.5307 -0.3934 H 1 <0> 0.1636 9 C7 0.8242 -2.6740 1.4033 C.3 1 <0> 0.0762 10 H2 0.1086 -2.0405 1.9274 H 1 <0> 0.1064 11 C8 0.2081 -4.0613 1.0750 C.3 1 <0> 0.0501 12 H3 -0.4769 -4.3775 1.8617 H 1 <0> 0.1105 13 C9 -0.5549 -3.7788 -0.2370 C.3 1 <0> 0.0503 14 H4 -1.6098 -3.6082 -0.0219 H 1 <0> 0.1207 15 O1 0.0184 -2.6050 -0.8281 O.3 1 <0> -0.3405 16 C10 -0.4052 -4.9660 -1.1905 C.3 1 <0> 0.0619 17 O2 -1.2076 -4.7477 -2.3526 O.3 1 <0> -0.5649 18 O3 1.2319 -5.0375 0.8726 O.3 1 <0> -0.5359 19 O4 2.0325 -2.8108 2.1538 O.3 1 <0> -0.5307 20 C11 3.6803 2.0284 -0.0227 C.2 1 <0> 0.5669 21 O5 4.7089 1.3809 -0.0360 O.2 1 <0> -0.5048 22 N2 3.7318 3.3752 -0.0164 N.am 1 <0> -0.8321 23 H5 -0.9559 1.9118 0.0259 H 1 <0> 0.1965 24 H6 1.1954 3.1525 0.0072 H 1 <0> 0.1816 25 H7 3.2169 -0.6351 -0.0321 H 1 <0> 0.2203 26 H8 -0.9310 -0.5480 0.0080 H 1 <0> 0.2109 27 H9 0.6397 -5.0666 -1.4841 H 1 <0> 0.0681 28 H10 -0.7313 -5.8775 -0.6897 H 1 <0> 0.0700 29 H11 -1.1613 -5.4624 -3.0024 H 1 <0> 0.3942 30 H12 0.8976 -5.9207 0.6647 H 1 <0> 0.3960 31 H13 1.9021 -3.1455 3.0516 H 1 <0> 0.4086 32 H14 2.9109 3.8918 -0.0058 H 1 <0> 0.4050 33 H15 4.5897 3.8277 -0.0225 H 1 <0> 0.4250 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 19 1 19 11 12 1 20 11 13 1 21 11 18 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 27 1 27 16 28 1 28 17 29 1 29 18 30 1 30 19 31 1 31 20 21 2 32 20 22 am 33 22 32 1 34 22 33 1 @MOLECULE ZINC00643138 65 69 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 1.6079 1.9820 1.9526 H 1 <0> 0.0703 2 C1 1.9730 1.5011 1.0451 C.3 1 <0> 0.1083 3 C2 2.1165 -0.0071 1.2838 C.3 1 <0> 0.0963 4 N1 0.7741 -0.5946 1.3963 N.am 1 <0> -0.6170 5 C3 -0.1862 -0.3812 0.3044 C.3 1 <0> 0.0857 6 C4 -0.3297 1.1270 0.0658 C.3 1 <0> 0.1045 7 N2 1.0127 1.7145 -0.0467 N.pl3 1 <0> -0.6286 8 C5 1.3700 2.4640 -1.1731 C.ar 1 <0> 0.1978 9 C6 0.4180 2.7640 -2.1385 C.ar 1 <0> -0.1556 10 C7 0.7714 3.5042 -3.2497 C.ar 1 <0> -0.0889 11 C8 2.0767 3.9479 -3.4015 C.ar 1 <0> 0.0597 12 C9 3.0283 3.6483 -2.4379 C.ar 1 <0> -0.1602 13 C10 2.6753 2.9131 -1.3233 C.ar 1 <0> -0.1639 14 O1 2.4238 4.6768 -4.4960 O.3 1 <0> -0.3025 15 C11 3.7853 5.1010 -4.5878 C.3 1 <0> 0.0716 16 C12 3.9841 5.9018 -5.8762 C.3 1 <0> 0.0420 17 H2 3.2697 6.7231 -5.9318 H 1 <0> 0.1182 18 C13 5.4365 6.4322 -5.9725 C.3 1 <0> 0.0170 19 O2 5.6082 6.5610 -7.4044 O.3 1 <0> -0.3351 20 C14 4.8830 5.4525 -7.9627 C.3 1 <0> 0.2894 21 O3 3.8680 5.0463 -7.0310 O.3 1 <0> -0.3428 22 C15 5.8420 4.2889 -8.2219 C.3 1 <0> 0.0735 23 N3 6.4757 3.8887 -6.9631 N.pl3 1 <0> -0.4078 24 C16 7.6416 4.3862 -6.4467 C.2 1 <0> 0.0277 25 C17 7.8564 3.7456 -5.2817 C.2 1 <0> 0.0033 26 N4 6.8490 2.8806 -5.0920 N.pl3 1 <0> -0.4770 27 C18 6.0155 2.9645 -6.0927 C.cat 1 <0> 0.2937 28 C19 4.2377 5.8710 -9.2587 C.ar 1 <0> -0.1041 29 C20 4.5460 5.2057 -10.4306 C.ar 1 <0> -0.0827 30 C21 3.9547 5.5889 -11.6195 C.ar 1 <0> -0.1016 31 C22 3.0531 6.6385 -11.6374 C.ar 1 <0> -0.0035 32 C23 2.7439 7.3042 -10.4651 C.ar 1 <0> -0.1013 33 C24 3.3326 6.9170 -9.2744 C.ar 1 <0> 0.0199 34 Cl1 2.9404 7.7480 -7.8016 Cl 1 <0> -0.0376 35 Cl2 2.3108 7.1201 -13.1310 Cl 1 <0> -0.0329 36 H3 -0.8834 1.3003 -0.8570 H 1 <0> 0.0971 37 H4 -0.8588 1.5812 0.9035 H 1 <0> 0.0720 38 H5 0.1789 -0.8621 -0.6031 H 1 <0> 0.0755 39 H6 -1.1533 -0.8016 0.5805 H 1 <0> 0.1068 40 C25 0.4300 -1.3165 2.4812 C.2 1 <0> 0.5145 41 O4 1.2581 -1.5654 3.3316 O.2 1 <0> -0.5401 42 C26 -0.9838 -1.8144 2.6375 C.3 1 <0> -0.1811 43 H7 2.6456 -0.4613 0.4460 H 1 <0> 0.0694 44 H8 2.6702 -0.1804 2.2066 H 1 <0> 0.1035 45 H9 2.9392 1.9241 0.7704 H 1 <0> 0.0931 46 H10 -0.5984 2.4183 -2.0207 H 1 <0> 0.1344 47 H11 0.0312 3.7373 -4.0008 H 1 <0> 0.1336 48 H12 4.0446 3.9939 -2.5571 H 1 <0> 0.1170 49 H13 3.4153 2.6840 -0.5708 H 1 <0> 0.1270 50 H14 4.0295 5.7270 -3.7295 H 1 <0> 0.0839 51 H15 4.4380 4.2281 -4.5982 H 1 <0> 0.0478 52 H16 5.5321 7.3996 -5.4795 H 1 <0> 0.1310 53 H17 6.1428 5.7130 -5.5579 H 1 <0> 0.0712 54 H18 5.2873 3.4457 -8.6335 H 1 <0> 0.1446 55 H19 6.6084 4.6008 -8.9314 H 1 <0> 0.1499 56 H20 8.2690 5.1460 -6.8887 H 1 <0> 0.2268 57 H21 8.6931 3.9010 -4.6168 H 1 <0> 0.2279 58 H22 5.1093 2.3882 -6.2070 H 1 <0> 0.2603 59 H23 5.2496 4.3864 -10.4172 H 1 <0> 0.1442 60 H24 4.1965 5.0692 -12.5349 H 1 <0> 0.1520 61 H25 2.0403 8.1235 -10.4786 H 1 <0> 0.1548 62 H26 -1.5536 -1.5784 1.7388 H 1 <0> 0.0829 63 H27 -0.9742 -2.8938 2.7886 H 1 <0> 0.0983 64 H28 -1.4461 -1.3311 3.4982 H 1 <0> 0.0992 65 H29 6.7531 2.2888 -4.3295 H 1 <0> 0.4665 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 45 1 5 3 4 1 6 3 43 1 7 3 44 1 8 4 5 1 9 4 40 am 10 5 6 1 11 5 38 1 12 5 39 1 13 6 7 1 14 6 36 1 15 6 37 1 16 7 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 46 1 21 10 11 ar 22 10 47 1 23 11 12 ar 24 11 14 1 25 12 13 ar 26 12 48 1 27 13 49 1 28 14 15 1 29 15 16 1 30 15 50 1 31 15 51 1 32 16 17 1 33 16 21 1 34 16 18 1 35 18 19 1 36 18 52 1 37 18 53 1 38 19 20 1 39 20 21 1 40 20 22 1 41 20 28 1 42 22 23 1 43 22 54 1 44 22 55 1 45 23 27 1 46 23 24 1 47 24 25 2 48 24 56 1 49 25 26 1 50 25 57 1 51 26 27 2 52 26 65 1 53 27 58 1 54 28 33 ar 55 28 29 ar 56 29 30 ar 57 29 59 1 58 30 31 ar 59 30 60 1 60 31 32 ar 61 31 35 1 62 32 33 ar 63 32 61 1 64 33 34 1 65 40 41 2 66 40 42 1 67 42 62 1 68 42 63 1 69 42 64 1 @MOLECULE ZINC01532776 18 17 0 0 0 SMALL USER_CHARGES 2-oxohexanoic acid @ATOM 1 C1 -4.9634 0.6663 0.0292 C.3 1 <0> -0.1507 2 C2 -3.8141 1.6763 0.0292 C.3 1 <0> -0.1247 3 C3 -2.4788 0.9294 0.0189 C.3 1 <0> -0.1142 4 C4 -1.3295 1.9393 0.0189 C.3 1 <0> -0.1563 5 C5 -0.0143 1.2036 0.0087 C.2 1 <0> 0.3208 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4481 7 C6 1.2663 1.9664 0.0005 C.2 1 <0> 0.4260 8 O2 1.2499 3.1790 0.0072 O.co2 1 <0> -0.6116 9 H1 -5.9146 1.1984 0.0366 H 1 <0> 0.0499 10 H2 -4.9014 0.0454 -0.8645 H 1 <0> 0.0526 11 H3 -4.8929 0.0357 0.9155 H 1 <0> 0.0525 12 H4 -3.8761 2.2972 0.9229 H 1 <0> 0.0607 13 H5 -3.8845 2.3069 -0.8570 H 1 <0> 0.0610 14 H6 -2.4168 0.3084 -0.8748 H 1 <0> 0.0635 15 H7 -2.4083 0.2987 0.9051 H 1 <0> 0.0633 16 H8 -1.3864 2.5090 0.8388 H 1 <0> 0.0855 17 H9 -1.3999 2.5699 -0.8673 H 1 <0> 0.0936 18 O3 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7237 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 18 1 @MOLECULE ZINC00020228 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5518 1.3750 -1.0674 C.3 1 <0> -0.1790 2 C2 0.1005 0.0353 -0.4822 C.3 1 <0> -0.0279 3 H1 0.4535 -0.0497 0.5455 H 1 <0> 0.1674 4 C3 -1.4044 -0.0412 -0.5044 C.2 1 <0> 0.4017 5 O1 -1.9715 -0.5550 -1.4450 O.2 1 <0> -0.4258 6 C4 -2.1856 0.5077 0.6155 C.ar 1 <0> -0.1739 7 C5 -1.5352 1.1062 1.6995 C.ar 1 <0> -0.0747 8 C6 -2.2735 1.6187 2.7450 C.ar 1 <0> -0.1099 9 C7 -3.6553 1.5420 2.7247 C.ar 1 <0> -0.0584 10 C8 -4.3073 0.9506 1.6555 C.ar 1 <0> -0.0459 11 C9 -3.5820 0.4386 0.5985 C.ar 1 <0> -0.0404 12 Cl1 -6.0408 0.8595 1.6411 Cl 1 <0> -0.0379 13 N1 0.6585 -1.0620 -1.2839 N.4 1 <0> -0.4958 14 C10 0.5520 -2.3202 -0.5331 C.3 1 <0> 0.0514 15 C11 -0.9226 -2.6390 -0.2784 C.3 1 <0> -0.1860 16 C12 1.1861 -3.4527 -1.3431 C.3 1 <0> -0.1746 17 C13 1.2817 -2.1793 0.8043 C.3 1 <0> -0.1789 18 H2 1.6336 1.4676 -0.9710 H 1 <0> 0.1012 19 H3 0.2754 1.4229 -2.1207 H 1 <0> 0.0904 20 H4 0.0679 2.1888 -0.5274 H 1 <0> 0.1140 21 H5 -0.4570 1.1665 1.7177 H 1 <0> 0.1372 22 H6 -1.7722 2.0811 3.5825 H 1 <0> 0.1497 23 H7 -4.2279 1.9450 3.5469 H 1 <0> 0.1496 24 H8 -4.0915 -0.0181 -0.2371 H 1 <0> 0.1503 25 H9 0.1446 -1.1419 -2.1485 H 1 <0> 0.4325 26 H10 -1.4734 -2.5850 -1.2175 H 1 <0> 0.0957 27 H11 -1.0108 -3.6427 0.1374 H 1 <0> 0.1075 28 H12 -1.3341 -1.9163 0.4262 H 1 <0> 0.0751 29 H13 2.2367 -3.2256 -1.5245 H 1 <0> 0.0843 30 H14 1.1072 -4.3863 -0.7860 H 1 <0> 0.1085 31 H15 0.6663 -3.5531 -2.2959 H 1 <0> 0.0841 32 H16 0.7467 -1.4712 1.4372 H 1 <0> 0.0803 33 H17 1.3235 -3.1495 1.2994 H 1 <0> 0.1102 34 H18 2.2946 -1.8168 0.6292 H 1 <0> 0.0856 35 H19 1.6286 -0.8717 -1.4855 H 1 <0> 0.4323 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 12 1 20 11 24 1 21 13 14 1 22 13 25 1 23 13 35 1 24 14 15 1 25 14 16 1 26 14 17 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 @MOLECULE ZINC00391913 13 14 0 0 0 SMALL USER_CHARGES 7H-purine @ATOM 1 C1 2.2839 1.4640 -0.0124 C.ar 1 <0> 0.1911 2 C2 2.3596 0.0799 -0.0201 C.ar 1 <0> -0.0778 3 C3 1.1615 -0.6628 -0.0126 C.ar 1 <0> 0.2918 4 N1 1.5100 -1.9632 -0.0230 N.2 1 <0> -0.4919 5 C4 2.8091 -2.0721 -0.0360 C.2 1 <0> 0.3097 6 N2 3.3808 -0.8461 -0.0349 N.pl3 1 <0> -0.5827 7 H1 4.3610 -0.6484 -0.0433 H 1 <0> 0.4393 8 N3 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4807 9 C5 -0.0158 1.3108 0.0092 C.ar 1 <0> 0.2987 10 N4 1.0892 2.0346 0.0026 N.ar 1 <0> -0.5083 11 H2 3.1813 2.0648 -0.0180 H 1 <0> 0.1708 12 H3 3.3508 -3.0064 -0.0462 H 1 <0> 0.2327 13 H4 -0.9693 1.8178 0.0165 H 1 <0> 0.2072 @BOND 1 1 10 ar 2 1 2 ar 3 1 11 1 4 2 6 1 5 2 3 ar 6 3 4 1 7 3 8 ar 8 4 5 2 9 5 6 1 10 5 12 1 11 6 7 1 12 8 9 ar 13 9 10 ar 14 9 13 1 @MOLECULE ZINC03882578 25 27 0 0 0 SMALL USER_CHARGES adamantan-2-one @ATOM 1 C1 2.1763 0.0083 -1.2273 C.3 1 <0> -0.1108 2 C2 0.7353 -0.5074 -1.2400 C.3 1 <0> -0.0927 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1072 4 C4 -0.0187 1.5295 0.0105 C.3 1 <0> -0.1262 5 C5 1.4239 2.0498 -0.0005 C.3 1 <0> -0.1052 6 C6 2.1517 1.5386 -1.2426 C.3 1 <0> -0.0927 7 C7 1.4582 2.0237 -2.5147 C.3 1 <0> -0.1073 8 C8 0.0166 1.5018 -2.5542 C.3 1 <0> -0.1262 9 C9 0.0356 -0.0312 -2.5122 C.3 1 <0> -0.1053 10 C10 -0.6737 1.9812 -1.2860 C.2 1 <0> 0.3691 11 O1 -1.6662 2.6688 -1.3071 O.2 1 <0> -0.4512 12 H1 2.6811 -0.3401 -0.3262 H 1 <0> 0.0683 13 H2 2.7031 -0.3575 -2.1086 H 1 <0> 0.0684 14 H3 0.7564 -1.5971 -1.2279 H 1 <0> 0.0795 15 H4 0.5132 -0.3641 0.8949 H 1 <0> 0.0778 16 H5 -1.0210 -0.3800 -0.0059 H 1 <0> 0.0674 17 H6 -0.5151 1.8516 0.8166 H 1 <0> 0.0895 18 H7 1.4156 3.1397 -0.0087 H 1 <0> 0.0675 19 H8 1.9419 1.6997 0.8923 H 1 <0> 0.0777 20 H9 3.1791 1.9025 -1.2323 H 1 <0> 0.0795 21 H10 2.0005 1.6556 -3.3857 H 1 <0> 0.0778 22 H11 1.4492 3.1136 -2.5278 H 1 <0> 0.0674 23 H12 -0.4365 1.8365 -3.3804 H 1 <0> 0.0894 24 H13 0.5700 -0.4107 -3.3831 H 1 <0> 0.0777 25 H14 -0.9876 -0.4065 -2.5249 H 1 <0> 0.0675 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 9 1 6 2 3 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 10 1 12 4 5 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 7 8 1 20 7 21 1 21 7 22 1 22 8 9 1 23 8 10 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 11 2 @MOLECULE ZINC59724760 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0672 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1763 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4914 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.7023 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7167 6 C4 1.3951 2.0474 -0.0003 C.2 1 <0> -0.1254 7 C5 1.7821 2.9040 -0.9447 C.2 1 <0> -0.2303 8 C6 3.1584 3.4118 -0.9551 C.2 1 <0> 0.5122 9 O3 3.9511 3.0487 -0.0964 O.co2 1 <0> -0.7042 10 O4 3.5138 4.1986 -1.8225 O.co2 1 <0> -0.7123 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0578 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0624 13 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0561 14 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0558 15 H5 2.0947 1.7269 0.7575 H 1 <0> 0.1082 16 H6 1.0825 3.2245 -1.7025 H 1 <0> 0.0908 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 15 1 12 7 8 1 13 7 16 1 14 8 9 2 15 8 10 1 @MOLECULE ZINC04095501 34 37 0 0 0 SMALL USER_CHARGES 2-amino-9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-1H-purin-6-one @ATOM 1 C1 1.7602 -2.7766 0.8332 C.2 1 <0> 0.2366 2 N1 2.9392 -3.2207 0.5088 N.2 1 <0> -0.4231 3 C2 3.7979 -2.1775 0.4024 C.2 1 <0> -0.1199 4 C3 5.1725 -2.0610 0.0893 C.2 1 <0> 0.5927 5 O1 5.8425 -3.0488 -0.1594 O.2 1 <0> -0.5054 6 N2 5.7246 -0.8276 0.0730 N.am 1 <0> -0.6409 7 H1 6.6944 -0.7195 -0.1456 H 1 <0> 0.4310 8 C4 4.9663 0.2698 0.3530 C.2 1 <0> 0.6024 9 N3 3.6883 0.1749 0.6449 N.2 1 <0> -0.5605 10 C5 3.0733 -1.0129 0.6806 C.2 1 <0> 0.2852 11 N4 1.7928 -1.4168 0.9454 N.pl3 1 <0> -0.4514 12 C6 0.6648 -0.5488 1.2923 C.3 1 <0> 0.2694 13 H2 1.0078 0.2800 1.9116 H 1 <0> 0.1260 14 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0781 15 H3 0.5198 -0.3754 -0.8824 H 1 <0> 0.0893 16 C8 -1.4243 -0.5650 0.0695 C.3 1 <0> 0.0944 17 H4 -1.4997 -1.5173 -0.4554 H 1 <0> 0.1059 18 C9 -1.5918 -0.7460 1.6071 C.3 1 <0> -0.0190 19 H5 -1.7094 0.2358 2.0657 H 1 <0> 0.1002 20 O2 -0.3436 -1.3099 2.0012 O.3 1 <0> -0.3386 21 C10 -2.8282 -1.5816 1.8735 C.3 1 <0> 0.1135 22 O3 -3.9660 -0.7847 1.4652 O.3 1 <0> -0.7163 23 P1 -3.9845 -0.0742 0.0057 P.3 1 <0> 2.1405 24 O4 -4.8450 1.1295 0.0401 O.2 1 <0> -1.0247 25 O5 -2.4456 0.3502 -0.3332 O.3 1 <0> -0.6838 26 O6 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5153 27 N5 5.5539 1.5097 0.3285 N.pl3 1 <0> -0.7463 28 H6 0.8861 -3.3916 0.9883 H 1 <0> 0.2275 29 H7 -2.7890 -2.5017 1.2904 H 1 <0> 0.0766 30 H8 -2.8986 -1.8151 2.9359 H 1 <0> 0.1055 31 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3774 32 H10 6.2955 1.5404 0.9986 H 1 <0> 0.3728 33 H11 5.0272 2.3000 0.5255 H 1 <0> 0.3961 34 O7 -4.5267 -1.1084 -1.1027 O.3 1 <0> -1.0757 @BOND 1 1 11 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 26 1 22 16 17 1 23 16 25 1 24 16 18 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 29 1 30 21 30 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 34 1 35 26 31 1 36 27 32 1 37 27 33 1 @MOLECULE ZINC00019968 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4600 0.0101 C.2 1 <0> 0.0015 2 C2 1.1707 2.1184 0.0023 C.2 1 <0> -0.2399 3 C3 2.3765 1.3882 -0.0132 C.2 1 <0> 0.5072 4 O1 3.4351 1.9907 -0.0201 O.2 1 <0> -0.4601 5 O2 2.3880 0.0463 -0.0199 O.3 1 <0> -0.2675 6 C4 1.2420 -0.6692 -0.0129 C.ar 1 <0> 0.1344 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1296 8 C6 -1.1889 -0.7400 0.0089 C.ar 1 <0> -0.1115 9 C7 -1.1392 -2.1173 0.0006 C.ar 1 <0> 0.0837 10 C8 0.0935 -2.7762 -0.0142 C.ar 1 <0> 0.1455 11 C9 1.2750 -2.0558 -0.0207 C.ar 1 <0> -0.1285 12 O3 0.1320 -4.1337 -0.0219 O.3 1 <0> -0.4781 13 O4 -2.2930 -2.8376 0.0072 O.3 1 <0> -0.2810 14 C10 -3.5175 -2.1011 0.0229 C.3 1 <0> 0.2239 15 H1 -3.4812 -1.3522 0.8141 H 1 <0> 0.0740 16 C11 -4.6853 -3.0574 0.2784 C.3 1 <0> 0.0637 17 H2 -4.6978 -3.8306 -0.4898 H 1 <0> 0.0933 18 C12 -5.9987 -2.2704 0.2339 C.3 1 <0> 0.0863 19 H3 -6.0074 -1.5299 1.0337 H 1 <0> 0.0767 20 C13 -6.1119 -1.5635 -1.1203 C.3 1 <0> 0.0866 21 H4 -7.0171 -0.9565 -1.1398 H 1 <0> 0.0884 22 C14 -4.8890 -0.6648 -1.3217 C.3 1 <0> 0.1091 23 H5 -4.8707 0.1030 -0.5482 H 1 <0> 0.0870 24 O5 -3.7005 -1.4538 -1.2379 O.3 1 <0> -0.3692 25 C15 -4.9649 -0.0008 -2.6980 C.3 1 <0> 0.0888 26 O6 -3.8864 0.9259 -2.8400 O.3 1 <0> -0.5689 27 O7 -6.1674 -2.5375 -2.1644 O.3 1 <0> -0.5456 28 O8 -7.0990 -3.1669 0.4005 O.3 1 <0> -0.5532 29 O9 -4.5338 -3.6636 1.5635 O.3 1 <0> -0.5576 30 H6 -0.9519 2.0019 0.0263 H 1 <0> 0.1556 31 H7 1.1916 3.1982 0.0075 H 1 <0> 0.1672 32 H8 -2.1414 -0.2311 0.0211 H 1 <0> 0.1488 33 H9 2.2229 -2.5733 -0.0322 H 1 <0> 0.1604 34 H10 0.1350 -4.5221 -0.9075 H 1 <0> 0.3997 35 H11 -4.8933 -0.7632 -3.4737 H 1 <0> 0.0704 36 H12 -5.9133 0.5278 -2.7946 H 1 <0> 0.0677 37 H13 -3.8718 1.3850 -3.6909 H 1 <0> 0.3866 38 H14 -6.9171 -3.1446 -2.0964 H 1 <0> 0.3908 39 H15 -7.0869 -3.6535 1.2361 H 1 <0> 0.3971 40 H16 -3.7194 -4.1754 1.6634 H 1 <0> 0.3964 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 32 1 14 9 10 ar 15 9 13 1 16 10 11 ar 17 10 12 1 18 11 33 1 19 12 34 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 35 1 38 25 36 1 39 26 37 1 40 27 38 1 41 28 39 1 42 29 40 1 @MOLECULE ZINC04095505 22 22 0 0 0 SMALL USER_CHARGES 1,3,4-trihydroxy-5-oxo-cyclohexane-1-carboxylic acid @ATOM 1 C1 1.1452 3.0848 0.0060 C.3 1 <0> -0.0844 2 C2 0.2932 3.5327 -1.1828 C.3 1 <0> 0.1258 3 H1 -0.6730 3.0294 -1.1479 H 1 <0> 0.0778 4 C3 1.0106 3.1720 -2.4879 C.3 1 <0> 0.0370 5 H2 1.8552 3.7024 -2.5616 H 1 <0> 0.0872 6 C4 1.3268 1.6929 -2.4698 C.2 1 <0> 0.3460 7 O1 1.0167 0.9820 -3.3955 O.2 1 <0> -0.4518 8 C5 2.0411 1.1269 -1.2625 C.3 1 <0> -0.1778 9 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1017 10 C7 2.0519 1.1214 1.2193 C.2 1 <0> 0.4520 11 O2 2.8152 1.8850 1.7617 O.co2 1 <0> -0.6230 12 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5561 13 O4 0.1626 3.4680 -3.5993 O.3 1 <0> -0.5534 14 O5 0.0964 4.9468 -1.1222 O.3 1 <0> -0.5581 15 H3 0.6670 3.3996 0.9335 H 1 <0> 0.0906 16 H4 2.1329 3.5406 -0.0640 H 1 <0> 0.0919 17 H5 2.9789 1.4732 -1.2374 H 1 <0> 0.0984 18 H6 2.0564 0.0387 -1.3230 H 1 <0> 0.0992 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3843 20 H8 0.5495 3.2499 -4.4583 H 1 <0> 0.3841 21 H9 -0.4357 5.3013 -1.8476 H 1 <0> 0.3801 22 O6 1.8857 -0.1191 1.7043 O.co2 1 <0> -0.7515 @BOND 1 1 9 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 17 1 15 8 18 1 16 9 10 1 17 9 12 1 18 10 11 2 19 10 22 1 20 12 19 1 21 13 20 1 22 14 21 1 @MOLECULE ZINC12496248 19 20 0 0 0 SMALL USER_CHARGES 6-hydroxy-1H-quinolin-4-one @ATOM 1 C1 1.1535 3.1801 0.0077 C.ar 1 <0> -0.0972 2 C2 -0.0400 3.8667 0.0227 C.ar 1 <0> -0.1306 3 C3 -1.2431 3.1675 0.0304 C.ar 1 <0> 0.1518 4 C4 -1.2267 1.7616 0.0174 C.ar 1 <0> -0.1595 5 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1325 6 C6 1.1715 1.7878 0.0005 C.ar 1 <0> 0.1225 7 O1 2.3592 1.1262 -0.0135 O.3 1 <0> -0.5103 8 C7 -2.5139 1.0443 0.0201 C.2 1 <0> 0.4136 9 O2 -2.5558 -0.1751 0.0136 O.2 1 <0> -0.5020 10 C8 -3.6989 1.8160 0.0298 C.2 1 <0> -0.3333 11 C9 -3.6290 3.1635 0.0364 C.2 1 <0> 0.1831 12 N1 -2.4509 3.8317 0.0450 N.pl3 1 <0> -0.6216 13 H1 -2.4737 4.9313 0.0641 H 1 <0> 0.4459 14 H2 2.0849 3.7269 0.0017 H 1 <0> 0.1389 15 H3 -0.0424 4.9467 0.0289 H 1 <0> 0.1402 16 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1421 17 H5 2.3761 0.0263 -0.0192 H 1 <0> 0.4379 18 H6 -4.6614 1.3260 0.0324 H 1 <0> 0.1481 19 H7 -4.5478 3.7311 0.0438 H 1 <0> 0.1627 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 12 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 17 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 19 1 20 12 13 1 @MOLECULE ZINC00895443 19 20 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-methyl-8-oxa-4-azabicyclo[4.3.0]nona-1,3,5-trien-9-one @ATOM 1 C1 -4.9859 2.5058 0.0620 C.3 1 <0> -0.1070 2 C2 -3.5073 2.7971 0.0497 C.ar 1 <0> 0.1116 3 C3 -2.6011 1.7418 0.0355 C.ar 1 <0> 0.1451 4 C4 -1.2317 2.0360 0.0184 C.ar 1 <0> -0.1805 5 C5 -0.8463 3.3820 0.0274 C.ar 1 <0> -0.1488 6 C6 -1.8093 4.3620 0.0414 C.ar 1 <0> 0.1223 7 N1 -3.0924 4.0463 0.0521 N.ar 1 <0> -0.4359 8 C7 0.6599 3.3884 0.0134 C.3 1 <0> 0.0964 9 O1 1.0774 1.9951 0.0025 O.3 1 <0> -0.3128 10 C8 -0.0144 1.2105 0.0087 C.2 1 <0> 0.5251 11 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4310 12 O3 -3.0339 0.4562 0.0334 O.3 1 <0> -0.4743 13 H1 -5.3519 2.4408 -0.9626 H 1 <0> 0.0853 14 H2 -5.1656 1.5598 0.5728 H 1 <0> 0.0874 15 H3 -5.5095 3.3062 0.5848 H 1 <0> 0.0865 16 H4 -1.5145 5.4010 0.0439 H 1 <0> 0.1753 17 H5 1.0400 3.8856 0.9058 H 1 <0> 0.1254 18 H6 1.0242 3.8949 -0.8803 H 1 <0> 0.1259 19 H7 -3.1682 0.0878 -0.8505 H 1 <0> 0.4039 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 12 1 9 4 10 1 10 4 5 ar 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 10 1 19 10 11 2 20 12 19 1 @MOLECULE ZINC01529657 12 11 0 0 0 SMALL USER_CHARGES 2,3-dihydroxybut-2-enedioic acid @ATOM 1 C1 -2.4612 1.2084 0.0201 C.3 1 <0> 0.0317 2 C2 -1.3120 1.9303 0.0265 C.2 1 <0> 0.2393 3 C3 -0.0096 1.2422 0.0023 C.2 1 <0> 0.4571 4 O1 0.0357 0.0282 -0.0234 O.co2 1 <0> -0.6027 5 O2 -1.3625 3.2855 0.0551 O.2 1 <0> -0.5004 6 C4 -3.7611 1.8939 -0.0818 C.2 1 <0> 0.4993 7 O3 -3.8022 3.0953 -0.2586 O.co2 1 <0> -0.5945 8 O4 -2.4128 -0.1443 0.1075 O.3 1 <0> -0.5462 9 H1 -2.2095 1.1125 0.9832 H 1 <0> 0.0908 10 H2 -1.4596 -0.4404 0.1692 H 1 <0> 0.3843 11 O5 1.1319 1.9595 0.0030 O.co2 1 <0> -0.7029 12 O6 -4.9052 1.1882 0.0211 O.co2 1 <0> -0.7559 @BOND 1 1 6 1 2 1 8 1 3 1 9 1 4 1 2 1 5 2 3 1 6 2 5 2 7 3 4 2 8 3 11 1 9 6 7 2 10 6 12 1 11 8 10 1 @MOLECULE ZINC00120234 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0678 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4119 3 C2 0.0085 -0.7996 -1.0853 C.2 1 <0> 0.2690 4 N2 0.0275 -2.0544 -0.7142 N.2 1 <0> -0.4997 5 C3 0.0343 -2.1318 0.6190 C.2 1 <0> 0.3142 6 C4 0.0238 -0.8312 1.1071 C.2 1 <0> -0.1548 7 C5 0.0338 -0.6202 2.5028 C.2 1 <0> 0.5954 8 O1 0.0219 0.5106 2.9550 O.2 1 <0> -0.5112 9 N3 0.0564 -1.6860 3.3300 N.am 1 <0> -0.5511 10 C6 0.0693 -2.9392 2.8440 C.2 1 <0> 0.7126 11 O2 0.0891 -3.8755 3.6197 O.2 1 <0> -0.5321 12 N4 0.0527 -3.1841 1.5201 N.am 1 <0> -0.6110 13 H1 0.0637 -4.0985 1.1967 H 1 <0> 0.4392 14 C7 0.0674 -1.4741 4.7795 C.3 1 <0> 0.0828 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0884 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0991 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1009 18 H5 -0.0012 -0.4540 -2.1085 H 1 <0> 0.2323 19 H6 -0.9574 -1.4357 5.1489 H 1 <0> 0.0776 20 H7 0.5971 -2.2951 5.2627 H 1 <0> 0.0974 21 H8 0.5705 -0.5340 5.0055 H 1 <0> 0.0953 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 18 1 9 4 5 1 10 5 12 1 11 5 6 2 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 14 1 17 10 11 2 18 10 12 am 19 12 13 1 20 14 19 1 21 14 20 1 22 14 21 1 @MOLECULE ZINC01532806 21 20 0 0 0 SMALL USER_CHARGES 5-aminopentanamide @ATOM 1 C1 -2.6570 3.6210 0.0343 C.3 1 <0> -0.1062 2 C2 -2.6778 5.1508 0.0427 C.3 1 <0> -0.1533 3 C3 -4.1270 5.6411 0.0523 C.3 1 <0> -0.0053 4 C4 -1.2077 3.1306 0.0248 C.3 1 <0> -0.1444 5 C5 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5131 6 O1 -2.2293 1.0032 0.0181 O.2 1 <0> -0.5431 7 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8539 8 H1 -3.1701 3.2555 -0.8552 H 1 <0> 0.0835 9 H2 -3.1616 3.2458 0.9247 H 1 <0> 0.0834 10 H3 -2.1647 5.5162 0.9323 H 1 <0> 0.0886 11 H4 -2.1731 5.5259 -0.8476 H 1 <0> 0.0890 12 H5 -4.6401 5.2757 -0.8373 H 1 <0> 0.1362 13 H6 -4.6317 5.2660 0.9426 H 1 <0> 0.1334 14 H7 -3.6295 7.4829 -0.7214 H 1 <0> 0.4369 15 H8 -5.0938 7.4587 0.0667 H 1 <0> 0.4410 16 H9 -0.6947 3.4961 0.9144 H 1 <0> 0.0988 17 H10 -0.7031 3.5057 -0.8656 H 1 <0> 0.0988 18 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.4074 19 H12 0.8223 1.4622 0.0021 H 1 <0> 0.4040 20 N2 -4.1352 7.1144 0.0824 N.4 1 <0> -0.6474 21 H13 -3.6774 7.4370 0.9429 H 1 <0> 0.4393 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 12 1 9 3 13 1 10 3 20 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 2 15 5 7 am 16 7 18 1 17 7 19 1 18 14 20 1 19 15 20 1 20 20 21 1 @MOLECULE ZINC01532807 23 22 0 0 0 SMALL USER_CHARGES 2-(2-aminopropanoylamino)propanoic acid @ATOM 1 C1 -1.3636 4.0479 -3.2852 C.3 1 <0> -0.1828 2 C2 -0.7967 2.6544 -3.5639 C.3 1 <0> 0.0122 3 H1 -1.6118 1.9720 -3.8047 H 1 <0> 0.1659 4 C3 -0.0678 2.1552 -2.3430 C.2 1 <0> 0.4876 5 O1 1.1122 1.8831 -2.4102 O.2 1 <0> -0.5492 6 N1 -0.7272 2.0111 -1.1764 N.am 1 <0> -0.6625 7 C4 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0891 8 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0979 9 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1407 10 C6 -0.7240 2.0118 1.2503 C.2 1 <0> 0.4606 11 O2 -1.7168 2.6936 1.1526 O.co2 1 <0> -0.6335 12 H3 -0.5484 4.7302 -3.0443 H 1 <0> 0.0880 13 H4 -1.8907 4.4090 -4.1682 H 1 <0> 0.0928 14 H5 -2.0554 3.9972 -2.4444 H 1 <0> 0.1157 15 H6 -1.6710 2.2287 -1.1227 H 1 <0> 0.4132 16 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0823 17 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0538 18 H9 0.5123 -0.3556 -0.8948 H 1 <0> 0.0480 19 H10 0.5726 1.8279 -4.8602 H 1 <0> 0.4425 20 H11 -0.3294 3.0550 -5.5285 H 1 <0> 0.4389 21 O3 -0.2495 1.6872 2.4632 O.co2 1 <0> -0.7354 22 N2 0.1522 2.7397 -4.6880 N.4 1 <0> -0.6269 23 H12 0.8928 3.4113 -4.4544 H 1 <0> 0.4424 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 22 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 9 16 1 16 9 17 1 17 9 18 1 18 10 11 2 19 10 21 1 20 19 22 1 21 20 22 1 22 22 23 1 @MOLECULE ZINC18166302 45 46 0 0 0 SMALL USER_CHARGES (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.4226 1.6156 -0.0028 C.3 1 <0> 0.0929 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1129 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0731 4 C3 -0.7536 1.5932 -1.2319 C.3 1 <0> 0.0900 5 H2 -0.2702 1.2062 -2.1289 H 1 <0> 0.0709 6 C4 -2.2061 1.1083 -1.1829 C.3 1 <0> 0.0789 7 H3 -2.2282 0.0191 -1.2172 H 1 <0> 0.0769 8 C5 -2.8512 1.5932 0.1190 C.3 1 <0> 0.0649 9 H4 -3.8681 1.2071 0.1885 H 1 <0> 0.0664 10 C6 -2.0290 1.0858 1.3066 C.3 1 <0> 0.2284 11 H5 -2.0406 -0.0040 1.3176 H 1 <0> 0.0534 12 O1 -0.6820 1.5469 1.1834 O.3 1 <0> -0.3367 13 O2 -2.5927 1.5807 2.5229 O.3 1 <0> -0.3460 14 C7 -1.9653 1.0742 3.7026 C.3 1 <0> 0.2305 15 H6 -1.8973 -0.0119 3.6405 H 1 <0> 0.0531 16 C8 -2.7940 1.4645 4.9293 C.3 1 <0> 0.0644 17 H7 -3.7808 1.0064 4.8630 H 1 <0> 0.0662 18 C9 -2.0842 0.9703 6.1936 C.3 1 <0> 0.0788 19 H8 -2.0255 -0.1180 6.1770 H 1 <0> 0.0768 20 C10 -0.6707 1.5592 6.2355 C.3 1 <0> 0.0898 21 H9 -0.1391 1.1688 7.1034 H 1 <0> 0.0707 22 C11 0.0759 1.1652 4.9584 C.3 1 <0> 0.1139 23 H10 0.1710 0.0803 4.9129 H 1 <0> 0.0735 24 O3 -0.6532 1.6281 3.8199 O.3 1 <0> -0.3366 25 C12 1.4682 1.7996 4.9651 C.3 1 <0> 0.0926 26 O4 2.2069 1.3391 3.8318 O.3 1 <0> -0.5453 27 O5 -0.7491 2.9832 6.3243 O.3 1 <0> -0.5270 28 O6 -2.8141 1.3921 7.3474 O.3 1 <0> -0.5476 29 O7 -2.9286 2.8862 4.9820 O.3 1 <0> -0.5201 30 O8 -2.8807 3.0218 0.1342 O.3 1 <0> -0.5200 31 O9 -2.9247 1.6381 -2.2987 O.3 1 <0> -0.5474 32 O10 -0.7276 3.0218 -1.2525 O.3 1 <0> -0.5265 33 O11 2.1475 1.0497 1.0909 O.3 1 <0> -0.5460 34 H11 1.9049 1.3390 -0.9404 H 1 <0> 0.0545 35 H12 1.4098 2.7014 0.0927 H 1 <0> 0.0648 36 H13 1.3734 2.8845 4.9206 H 1 <0> 0.0643 37 H14 1.9915 1.5178 5.8788 H 1 <0> 0.0549 38 H15 3.1014 1.7015 3.7717 H 1 <0> 0.3734 39 H16 -1.2145 3.3034 7.1092 H 1 <0> 0.3825 40 H17 -3.7215 1.0597 7.3820 H 1 <0> 0.3851 41 H18 -3.3662 3.2687 4.2092 H 1 <0> 0.3793 42 H19 -3.2727 3.3987 0.9338 H 1 <0> 0.3796 43 H20 -3.8551 1.3765 -2.3274 H 1 <0> 0.3851 44 H21 -1.1797 3.4125 -2.0128 H 1 <0> 0.3824 45 H22 3.0676 1.3421 1.1462 H 1 <0> 0.3745 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 36 1 38 25 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC01532816 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 3.4991 2.2309 1.0297 C.3 1 <0> -0.1520 2 C2 2.0981 1.6247 1.1335 C.3 1 <0> 0.0647 3 H1 1.6159 1.9777 2.0451 H 1 <0> 0.0742 4 C3 2.2039 0.0979 1.1702 C.3 1 <0> 0.0823 5 H2 2.7578 -0.2076 2.0579 H 1 <0> 0.0834 6 C4 0.7956 -0.5028 1.2136 C.3 1 <0> 0.1250 7 H3 0.2939 -0.1935 2.1305 H 1 <0> 0.0774 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0575 9 H4 0.4749 -0.3569 -0.9145 H 1 <0> 0.0892 10 C6 -0.0187 1.5267 0.0104 C.3 1 <0> 0.2424 11 H5 -0.5286 1.8784 0.9073 H 1 <0> 0.0606 12 O1 1.3225 2.0200 0.0003 O.3 1 <0> -0.3936 13 O2 -0.7094 2.0003 -1.1474 O.3 1 <0> -0.5432 14 O3 -1.3363 -0.5002 0.0705 O.3 1 <0> -0.5614 15 O4 0.8826 -1.9286 1.1740 O.3 1 <0> -0.5445 16 O5 2.8834 -0.3620 0.0002 O.3 1 <0> -0.5412 17 H6 3.9810 1.8782 0.1179 H 1 <0> 0.0709 18 H7 3.4236 3.3180 1.0036 H 1 <0> 0.0750 19 H8 4.0908 1.9284 1.8938 H 1 <0> 0.0802 20 H9 -0.7612 2.9640 -1.2077 H 1 <0> 0.3932 21 H10 -1.8982 -0.2189 -0.6645 H 1 <0> 0.3933 22 H11 0.0253 -2.3757 1.1915 H 1 <0> 0.3880 23 H12 3.7833 -0.0202 -0.0920 H 1 <0> 0.3787 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC01532814 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -2.8336 -2.6016 0.1691 C.3 1 <0> -0.1519 2 C2 -1.4029 -2.0651 0.0906 C.3 1 <0> 0.0554 3 H1 -0.9146 -2.4604 -0.8001 H 1 <0> 0.0792 4 C3 -1.4343 -0.5361 0.0173 C.3 1 <0> 0.0856 5 H2 -1.9480 -0.2241 -0.8920 H 1 <0> 0.0795 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1258 7 H3 0.5121 -0.3569 -0.8944 H 1 <0> 0.0830 8 C5 0.7388 -0.5134 1.2447 C.3 1 <0> 0.0605 9 H4 0.2588 -0.1185 2.1401 H 1 <0> 0.0944 10 C6 0.6861 -2.0432 1.2683 C.3 1 <0> 0.2293 11 H5 1.1720 -2.4097 2.1726 H 1 <0> 0.1038 12 O1 -0.6770 -2.4719 1.2523 O.3 1 <0> -0.3814 13 O2 1.3621 -2.5611 0.1208 O.3 1 <0> -0.5679 14 O3 2.1008 -0.0830 1.2023 O.3 1 <0> -0.5536 15 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5509 16 O5 -2.1229 -0.0190 1.1577 O.3 1 <0> -0.5453 17 H6 -3.3218 -2.2057 1.0596 H 1 <0> 0.0688 18 H7 -3.3872 -2.2912 -0.7171 H 1 <0> 0.0777 19 H8 -2.8111 -3.6901 0.2206 H 1 <0> 0.0734 20 H9 1.3681 -3.5268 0.0704 H 1 <0> 0.3857 21 H10 2.6279 -0.3705 1.9603 H 1 <0> 0.3848 22 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3862 23 H12 -3.0404 -0.3156 1.2310 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC01532813 23 23 0 0 0 SMALL USER_CHARGES 6-methyltetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 2.2547 1.2034 -3.6148 C.3 1 <0> -0.1520 2 C2 1.4598 1.6861 -2.3999 C.3 1 <0> 0.0646 3 H1 1.4456 2.7759 -2.3844 H 1 <0> 0.0742 4 C3 0.0255 1.1577 -2.4853 C.3 1 <0> 0.0823 5 H2 -0.4591 1.5616 -3.3742 H 1 <0> 0.0834 6 C4 -0.7465 1.5946 -1.2366 C.3 1 <0> 0.1251 7 H3 -0.8049 2.6827 -1.2061 H 1 <0> 0.0773 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0574 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0891 10 C6 1.4231 1.6170 -0.0028 C.3 1 <0> 0.2425 11 H5 1.4082 2.7059 0.0442 H 1 <0> 0.0606 12 O1 2.0745 1.2006 -1.2046 O.3 1 <0> -0.3936 13 O2 2.1307 1.1008 1.1262 O.3 1 <0> -0.5432 14 O3 -0.6839 1.5478 1.1819 O.3 1 <0> -0.5614 15 O4 -2.0648 1.0443 -1.2727 O.3 1 <0> -0.5443 16 O5 0.0459 -0.2692 -2.5592 O.3 1 <0> -0.5412 17 H6 2.2685 0.1136 -3.6303 H 1 <0> 0.0708 18 H7 1.7857 1.5738 -4.5264 H 1 <0> 0.0802 19 H8 3.2761 1.5788 -3.5533 H 1 <0> 0.0750 20 H9 3.0495 1.3968 1.1835 H 1 <0> 0.3932 21 H10 -0.2706 1.2640 2.0087 H 1 <0> 0.3933 22 H11 -2.6086 1.2754 -0.5072 H 1 <0> 0.3880 23 H12 0.5236 -0.6166 -3.3249 H 1 <0> 0.3787 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC01532818 36 35 0 0 0 SMALL USER_CHARGES N-[4-(3-aminopropylamino)butyl]acetamide @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1781 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5133 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5370 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7415 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1165 6 C4 3.5713 2.1931 -0.0203 C.3 1 <0> -0.1305 7 C5 4.9065 1.4462 -0.0370 C.3 1 <0> -0.1485 8 C6 6.0558 2.4562 -0.0426 C.3 1 <0> -0.0047 9 C7 8.4667 2.6790 -0.0644 C.3 1 <0> -0.0010 10 C8 9.7815 1.8968 -0.0812 C.3 1 <0> -0.1885 11 C9 10.9573 2.8757 -0.0871 C.3 1 <0> 0.0022 12 H1 -2.1484 1.2248 0.0189 H 1 <0> 0.0987 13 H2 -1.3916 2.5653 0.9126 H 1 <0> 0.0919 14 H3 -1.4000 2.5749 -0.8673 H 1 <0> 0.0919 15 H4 1.1304 2.8682 0.0067 H 1 <0> 0.4037 16 H5 2.4967 0.5526 0.8712 H 1 <0> 0.0703 17 H6 2.4797 0.5621 -0.9086 H 1 <0> 0.0703 18 H7 3.4966 2.8237 -0.9062 H 1 <0> 0.0834 19 H8 3.5136 2.8141 0.8737 H 1 <0> 0.0834 20 H9 4.9812 0.8157 0.8489 H 1 <0> 0.0938 21 H10 4.9642 0.8252 -0.9309 H 1 <0> 0.0937 22 H11 5.9811 3.0868 -0.9285 H 1 <0> 0.1363 23 H12 5.9980 3.0772 0.8513 H 1 <0> 0.1364 24 H13 8.4087 3.3111 -0.9505 H 1 <0> 0.1425 25 H14 8.4257 3.3016 0.8294 H 1 <0> 0.1425 26 H15 9.8395 1.2646 0.8049 H 1 <0> 0.1124 27 H16 9.8225 1.2742 -0.9749 H 1 <0> 0.1120 28 H17 10.8993 3.5078 -0.9732 H 1 <0> 0.1432 29 H18 10.9163 3.4983 0.8066 H 1 <0> 0.1458 30 H19 13.0121 2.7493 -0.1074 H 1 <0> 0.4532 31 H20 12.2689 1.4834 0.6743 H 1 <0> 0.4422 32 N2 7.3388 1.7284 -0.0588 N.4 1 <0> -0.5204 33 H21 7.3853 1.1427 -0.9008 H 1 <0> 0.4369 34 H22 7.4013 1.1336 0.7758 H 1 <0> 0.4369 35 N3 12.2172 2.1125 -0.1253 N.4 1 <0> -0.6479 36 H23 12.2506 1.5592 -0.9896 H 1 <0> 0.4447 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 16 1 11 5 17 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 22 1 19 8 23 1 20 8 32 1 21 9 10 1 22 9 24 1 23 9 25 1 24 9 32 1 25 10 11 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 11 35 1 31 30 35 1 32 31 35 1 33 32 33 1 34 32 34 1 35 35 36 1 @MOLECULE ZINC04474414 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0946 0.4052 -0.8712 C.3 1 <0> -0.1577 2 C2 0.2555 -1.0699 -0.6649 C.3 1 <0> -0.0826 3 H1 0.9622 -1.3863 -1.4321 H 1 <0> 0.0748 4 C3 -1.0164 -1.9145 -0.7636 C.3 1 <0> -0.1164 5 C4 -1.5781 -1.8266 -2.1841 C.3 1 <0> -0.1177 6 C5 -2.8500 -2.6713 -2.2828 C.3 1 <0> -0.1444 7 C6 -3.4116 -2.5834 -3.7032 C.3 1 <0> 0.1249 8 C7 -2.3725 -3.1084 -4.6959 C.3 1 <0> -0.1420 9 C8 -4.6835 -3.4280 -3.8019 C.3 1 <0> -0.1801 10 O1 -3.7188 -1.2220 -4.0106 O.3 1 <0> -0.5593 11 C9 0.8854 -1.2561 0.7169 C.3 1 <0> -0.0706 12 H2 0.1846 -0.9550 1.4955 H 1 <0> 0.0705 13 C10 1.3135 -2.7332 0.9192 C.3 1 <0> -0.1237 14 C11 2.8352 -2.7073 1.2379 C.3 1 <0> -0.1188 15 C12 3.0387 -1.2986 1.8002 C.3 1 <0> -0.0591 16 H3 2.6552 -1.2302 2.8182 H 1 <0> 0.0815 17 C13 2.1716 -0.4517 0.8239 C.3 1 <0> -0.0491 18 C14 2.0956 0.9522 1.3771 C.3 1 <0> -0.1078 19 C15 3.5005 1.5691 1.2713 C.3 1 <0> -0.1214 20 C16 4.5362 0.7558 2.0452 C.3 1 <0> -0.0831 21 C17 4.4258 -0.7342 1.7174 C.2 1 <0> -0.0892 22 C18 5.4790 -1.4756 1.3740 C.2 1 <0> -0.1445 23 C19 5.3705 -2.9361 1.3517 C.2 1 <0> -0.1276 24 C20 6.3920 -3.6812 0.8815 C.2 1 <0> -0.0993 25 C21 6.3164 -5.1943 0.8358 C.3 1 <0> -0.1085 26 C22 7.6223 -5.7602 1.4029 C.3 1 <0> 0.1082 27 H4 7.7254 -5.4587 2.4453 H 1 <0> 0.0566 28 C23 8.8097 -5.2277 0.5998 C.3 1 <0> -0.1106 29 C24 8.9401 -3.7153 0.8071 C.3 1 <0> -0.0800 30 C25 7.6365 -3.0614 0.3804 C.2 1 <0> -0.0879 31 C26 7.6138 -1.9834 -0.4031 C.2 1 <0> -0.1840 32 O2 7.5969 -7.1867 1.3214 O.3 1 <0> -0.5679 33 C27 2.8547 -0.4069 -0.5444 C.3 1 <0> -0.1560 34 H5 0.8115 1.0069 -0.8009 H 1 <0> 0.0645 35 H6 -0.5434 0.5379 -1.8556 H 1 <0> 0.0555 36 H7 -0.8013 0.7216 -0.1040 H 1 <0> 0.0517 37 H8 -0.7821 -2.9529 -0.5291 H 1 <0> 0.0610 38 H9 -1.7568 -1.5405 -0.0564 H 1 <0> 0.0578 39 H10 -1.8124 -0.7882 -2.4185 H 1 <0> 0.0704 40 H11 -0.8378 -2.2006 -2.8913 H 1 <0> 0.0625 41 H12 -2.6157 -3.7096 -2.0483 H 1 <0> 0.0690 42 H13 -3.5903 -2.2973 -1.5755 H 1 <0> 0.0625 43 H14 -2.1382 -4.1467 -4.4615 H 1 <0> 0.0682 44 H15 -2.7726 -3.0457 -5.7079 H 1 <0> 0.0606 45 H16 -1.4664 -2.5066 -4.6256 H 1 <0> 0.0659 46 H17 -5.4239 -3.0540 -3.0947 H 1 <0> 0.0572 47 H18 -5.0837 -3.3654 -4.8139 H 1 <0> 0.0634 48 H19 -4.4492 -4.4664 -3.5675 H 1 <0> 0.0651 49 H20 -4.3726 -0.8234 -3.4201 H 1 <0> 0.3741 50 H21 0.7640 -3.1714 1.7523 H 1 <0> 0.0618 51 H22 1.1314 -3.3038 0.0085 H 1 <0> 0.0669 52 H23 3.0864 -3.4610 1.9841 H 1 <0> 0.0694 53 H24 3.4223 -2.8496 0.3306 H 1 <0> 0.0803 54 H25 1.3879 1.5417 0.7942 H 1 <0> 0.0708 55 H26 1.7823 0.9223 2.4206 H 1 <0> 0.0618 56 H27 3.7926 1.6096 0.2220 H 1 <0> 0.0693 57 H28 3.4743 2.5829 1.6707 H 1 <0> 0.0614 58 H29 5.5350 1.1071 1.7862 H 1 <0> 0.0665 59 H30 4.3742 0.8928 3.1144 H 1 <0> 0.0728 60 H31 6.4123 -0.9994 1.1122 H 1 <0> 0.1211 61 H32 4.4726 -3.4164 1.7116 H 1 <0> 0.1459 62 H33 5.4752 -5.5383 1.4376 H 1 <0> 0.0707 63 H34 6.1902 -5.5247 -0.1953 H 1 <0> 0.0817 64 H35 9.7231 -5.7193 0.9345 H 1 <0> 0.0737 65 H36 8.6540 -5.4362 -0.4586 H 1 <0> 0.0709 66 H37 9.1336 -3.5041 1.8588 H 1 <0> 0.0762 67 H38 9.7581 -3.3304 0.1982 H 1 <0> 0.0768 68 H39 6.6699 -1.5416 -0.6866 H 1 <0> 0.1061 69 H40 8.5392 -1.5516 -0.7545 H 1 <0> 0.1017 70 H41 6.8711 -7.5958 1.8122 H 1 <0> 0.3785 71 H42 2.2023 0.0935 -1.2600 H 1 <0> 0.0633 72 H43 3.7937 0.1408 -0.4640 H 1 <0> 0.0619 73 H44 3.0548 -1.4232 -0.8840 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 49 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 52 1 35 14 53 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 33 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 56 1 46 19 57 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 2 51 22 23 1 52 22 60 1 53 23 24 2 54 23 61 1 55 24 30 1 56 24 25 1 57 25 26 1 58 25 62 1 59 25 63 1 60 26 27 1 61 26 28 1 62 26 32 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 66 1 68 29 67 1 69 30 31 2 70 31 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 @MOLECULE ZINC00007601 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1795 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0547 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1790 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1771 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4997 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0516 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.1393 8 H1 2.2568 -0.1017 -3.3589 H 1 <0> 0.1317 9 C7 4.1978 0.0589 -2.4865 C.ar 1 <0> -0.1541 10 C8 5.1927 -0.6298 -1.8171 C.ar 1 <0> -0.0900 11 C9 6.4892 -0.1536 -1.8250 C.ar 1 <0> -0.1372 12 C10 6.7930 1.0166 -2.5058 C.ar 1 <0> 0.1330 13 C11 5.7933 1.7053 -3.1769 C.ar 1 <0> -0.1101 14 C12 4.4990 1.2220 -3.1703 C.ar 1 <0> -0.0625 15 C13 6.1198 2.9767 -3.9173 C.3 1 <0> 0.1175 16 O1 4.9328 3.4942 -4.5216 O.3 1 <0> -0.5755 17 O2 8.0678 1.4875 -2.5147 O.3 1 <0> -0.4942 18 O3 2.8033 -1.8916 -2.4837 O.3 1 <0> -0.5478 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0817 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0833 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1062 22 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.1064 23 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0827 24 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0810 25 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0829 26 H9 -1.4185 -1.6235 0.0069 H 1 <0> 0.0826 27 H10 -1.9435 -0.1821 0.9097 H 1 <0> 0.1067 28 H11 0.7033 -1.4867 -1.2121 H 1 <0> 0.4297 29 H12 2.0530 1.1205 -1.2110 H 1 <0> 0.1464 30 H13 2.5950 -0.3304 -0.3340 H 1 <0> 0.1385 31 H14 4.9557 -1.5406 -1.2873 H 1 <0> 0.1274 32 H15 7.2657 -0.6914 -1.3014 H 1 <0> 0.1402 33 H16 3.7211 1.7557 -3.6960 H 1 <0> 0.1418 34 H17 6.5218 3.7108 -3.2190 H 1 <0> 0.0705 35 H18 6.8594 2.7673 -4.6901 H 1 <0> 0.0653 36 H19 5.0686 4.3140 -5.0162 H 1 <0> 0.3931 37 H20 8.6046 1.1555 -3.2473 H 1 <0> 0.4010 38 H21 3.2576 -2.2830 -1.7250 H 1 <0> 0.3872 39 H22 0.2017 -0.1436 -2.0240 H 1 <0> 0.4274 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 39 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 9 1 22 7 18 1 23 9 14 ar 24 9 10 ar 25 10 11 ar 26 10 31 1 27 11 12 ar 28 11 32 1 29 12 13 ar 30 12 17 1 31 13 14 ar 32 13 15 1 33 14 33 1 34 15 16 1 35 15 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 @MOLECULE ZINC04706381 82 85 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 4.4117 2.9017 8.0144 C.3 1 <0> -0.1552 2 C2 3.9144 3.6577 6.7807 C.3 1 <0> -0.1205 3 C3 2.9948 2.7491 5.9622 C.3 1 <0> -0.0837 4 H1 3.5039 1.8076 5.7562 H 1 <0> 0.0680 5 C4 2.6414 3.4372 4.6422 C.3 1 <0> -0.1192 6 C5 1.8196 2.4827 3.7735 C.3 1 <0> -0.1261 7 C6 1.6002 3.1088 2.3948 C.3 1 <0> -0.0846 8 H2 1.1447 4.0922 2.5107 H 1 <0> 0.0737 9 C7 2.9452 3.2508 1.6794 C.3 1 <0> -0.1564 10 C8 0.6754 2.2124 1.5690 C.3 1 <0> -0.0714 11 H3 1.1237 1.2276 1.4372 H 1 <0> 0.0683 12 C9 -0.7057 2.0855 2.2591 C.3 1 <0> -0.1198 13 C10 -1.7571 2.5805 1.2287 C.3 1 <0> -0.1160 14 C11 -1.0478 2.3701 -0.1136 C.3 1 <0> -0.0816 15 H4 -1.0578 1.3150 -0.3869 H 1 <0> 0.0708 16 C12 0.3933 2.8513 0.2149 C.3 1 <0> -0.0537 17 C13 1.2830 2.4254 -0.9364 C.3 1 <0> -0.1062 18 C14 0.8101 3.1834 -2.1879 C.3 1 <0> -0.1181 19 C15 -0.6606 2.9091 -2.4831 C.3 1 <0> -0.0647 20 H5 -0.7780 1.8584 -2.7483 H 1 <0> 0.0629 21 C16 -1.5478 3.2184 -1.2670 C.3 1 <0> -0.0765 22 H6 -1.4646 4.2744 -1.0100 H 1 <0> 0.0836 23 C17 -2.9999 2.8840 -1.6111 C.3 1 <0> -0.1125 24 C18 -3.4527 3.7434 -2.7933 C.3 1 <0> -0.1146 25 C19 -2.5641 3.4583 -4.0055 C.3 1 <0> -0.0695 26 H7 -2.6510 2.4071 -4.2804 H 1 <0> 0.0677 27 C20 -1.1220 3.7594 -3.6677 C.3 1 <0> -0.0478 28 C21 -0.2223 3.4871 -4.8752 C.3 1 <0> -0.1082 29 C22 -0.6681 4.3599 -6.0504 C.3 1 <0> -0.1538 30 C23 -2.1252 4.0454 -6.3947 C.3 1 <0> 0.1051 31 H8 -2.2144 2.9945 -6.6701 H 1 <0> 0.0515 32 C24 -3.0108 4.3311 -5.1805 C.3 1 <0> -0.1096 33 O1 -2.5423 4.8618 -7.4909 O.3 1 <0> -0.5699 34 C25 -1.0156 5.2414 -3.3030 C.3 1 <0> -0.1551 35 C26 0.4118 4.3755 0.3467 C.3 1 <0> -0.1530 36 C27 1.7141 2.4741 6.7529 C.3 1 <0> -0.0923 37 C28 0.7199 3.6147 6.5260 C.3 1 <0> -0.1515 38 C29 1.0958 1.1569 6.2802 C.3 1 <0> -0.1684 39 H9 5.0110 3.5699 8.6329 H 1 <0> 0.0518 40 H10 3.5580 2.5427 8.5892 H 1 <0> 0.0565 41 H11 5.0205 2.0539 7.7001 H 1 <0> 0.0521 42 H12 4.7662 3.9572 6.1703 H 1 <0> 0.0596 43 H13 3.3632 4.5439 7.0953 H 1 <0> 0.0606 44 H14 3.5573 3.7087 4.1173 H 1 <0> 0.0609 45 H15 2.0591 4.3360 4.8454 H 1 <0> 0.0662 46 H16 0.8550 2.2998 4.2471 H 1 <0> 0.0799 47 H17 2.3550 1.5397 3.6633 H 1 <0> 0.0585 48 H18 3.4007 2.2673 1.5635 H 1 <0> 0.0506 49 H19 2.7889 3.6968 0.6971 H 1 <0> 0.0635 50 H20 3.6041 3.8894 2.2677 H 1 <0> 0.0530 51 H21 -0.7359 2.7083 3.1531 H 1 <0> 0.0644 52 H22 -0.8997 1.0454 2.5213 H 1 <0> 0.0596 53 H23 -1.9827 3.6355 1.3844 H 1 <0> 0.0653 54 H24 -2.6643 1.9788 1.2840 H 1 <0> 0.0606 55 H25 1.1923 1.3512 -1.0972 H 1 <0> 0.0591 56 H26 2.3199 2.6811 -0.7179 H 1 <0> 0.0659 57 H27 0.9485 4.2530 -2.0304 H 1 <0> 0.0683 58 H28 1.4096 2.8696 -3.0425 H 1 <0> 0.0595 59 H29 -3.0770 1.8298 -1.8773 H 1 <0> 0.0589 60 H30 -3.6343 3.0885 -0.7486 H 1 <0> 0.0622 61 H31 -4.4880 3.5066 -3.0386 H 1 <0> 0.0611 62 H32 -3.3748 4.7974 -2.5267 H 1 <0> 0.0659 63 H33 -0.3123 2.4358 -5.1488 H 1 <0> 0.0597 64 H34 0.8157 3.7110 -4.6295 H 1 <0> 0.0707 65 H35 -0.0377 4.1542 -6.9155 H 1 <0> 0.0614 66 H36 -0.5781 5.4112 -5.7769 H 1 <0> 0.0741 67 H37 -4.0484 4.1056 -5.4266 H 1 <0> 0.0670 68 H38 -2.9228 5.3823 -4.9061 H 1 <0> 0.0737 69 H39 -2.0236 4.7332 -8.2968 H 1 <0> 0.3772 70 H40 0.0198 5.4833 -3.0633 H 1 <0> 0.0544 71 H41 -1.3444 5.8478 -4.1470 H 1 <0> 0.0599 72 H42 -1.6466 5.4491 -2.4387 H 1 <0> 0.0604 73 H43 0.0139 4.8238 -0.5637 H 1 <0> 0.0629 74 H44 -0.2016 4.6742 1.1968 H 1 <0> 0.0542 75 H45 1.4362 4.7145 0.5009 H 1 <0> 0.0600 76 H46 1.9506 2.4041 7.8146 H 1 <0> 0.0693 77 H47 0.4014 3.6171 5.4835 H 1 <0> 0.0622 78 H48 -0.1478 3.4739 7.1706 H 1 <0> 0.0483 79 H49 1.1976 4.5655 6.7621 H 1 <0> 0.0531 80 H50 1.7387 0.3274 6.5748 H 1 <0> 0.0499 81 H51 0.1125 1.0335 6.7340 H 1 <0> 0.0502 82 H52 0.9958 1.1713 5.1949 H 1 <0> 0.0756 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 36 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 1 15 6 46 1 16 6 47 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 48 1 21 9 49 1 22 9 50 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 51 1 28 12 52 1 29 13 14 1 30 13 53 1 31 13 54 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 35 1 37 17 18 1 38 17 55 1 39 17 56 1 40 18 19 1 41 18 57 1 42 18 58 1 43 19 20 1 44 19 27 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 59 1 50 23 60 1 51 24 25 1 52 24 61 1 53 24 62 1 54 25 26 1 55 25 32 1 56 25 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 63 1 61 28 64 1 62 29 30 1 63 29 65 1 64 29 66 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 67 1 69 32 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 36 37 1 78 36 38 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 83 38 80 1 84 38 81 1 85 38 82 1 @MOLECULE ZINC13525982 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0261 0.4596 -1.0780 C.3 1 <0> -0.1576 2 C2 0.4594 -0.9961 -0.8934 C.3 1 <0> -0.0824 3 H1 1.2270 -1.2425 -1.6270 H 1 <0> 0.0745 4 C3 -0.7473 -1.9161 -1.0894 C.3 1 <0> -0.1164 5 C4 -1.2331 -1.8188 -2.5370 C.3 1 <0> -0.1176 6 C5 -2.4398 -2.7388 -2.7330 C.3 1 <0> -0.1445 7 C6 -2.9255 -2.6414 -4.1806 C.3 1 <0> 0.1248 8 C7 -1.8004 -3.0677 -5.1258 C.3 1 <0> -0.1420 9 C8 -4.1322 -3.5614 -4.3766 C.3 1 <0> -0.1801 10 O1 -3.3029 -1.2932 -4.4668 O.3 1 <0> -0.5593 11 C9 1.0217 -1.1859 0.5167 C.3 1 <0> -0.0707 12 H2 0.2602 -0.9547 1.2616 H 1 <0> 0.0707 13 C10 1.5330 -2.6386 0.7018 C.3 1 <0> -0.1228 14 C11 3.0295 -2.5264 1.1088 C.3 1 <0> -0.1159 15 C12 3.1091 -1.1263 1.7214 C.3 1 <0> -0.0601 16 H3 2.6655 -1.1148 2.7169 H 1 <0> 0.0810 17 C13 2.2448 -0.3054 0.7207 C.3 1 <0> -0.0484 18 C14 2.0467 1.0726 1.3079 C.3 1 <0> -0.1082 19 C15 3.4122 1.7802 1.3011 C.3 1 <0> -0.1212 20 C16 4.4536 1.0100 2.1106 C.3 1 <0> -0.0842 21 C17 4.4590 -0.4728 1.7351 C.2 1 <0> -0.0817 22 C18 5.5757 -1.1346 1.4325 C.2 1 <0> -0.1452 23 C19 5.5977 -2.5981 1.4882 C.2 1 <0> -0.1172 24 C20 6.6859 -3.2731 1.0640 C.2 1 <0> -0.0974 25 C21 7.9082 -2.5539 0.5290 C.3 1 <0> -0.1138 26 C22 8.3438 -3.2423 -0.7686 C.3 1 <0> 0.1089 27 H4 7.5492 -3.1548 -1.5096 H 1 <0> 0.0558 28 C23 8.6282 -4.7207 -0.5005 C.3 1 <0> -0.1112 29 C24 7.3296 -5.4381 -0.1181 C.3 1 <0> -0.0792 30 C25 6.7464 -4.7491 1.1042 C.2 1 <0> -0.0882 31 C26 6.3091 -5.4378 2.1583 C.2 1 <0> -0.1824 32 O2 9.5276 -2.6146 -1.2651 O.3 1 <0> -0.5679 33 C27 2.9991 -0.1739 -0.6039 C.3 1 <0> -0.1521 34 H5 0.8858 1.1151 -0.9384 H 1 <0> 0.0642 35 H6 -0.3745 0.5949 -2.0827 H 1 <0> 0.0555 36 H7 -0.7416 0.7061 -0.3445 H 1 <0> 0.0516 37 H8 -0.4594 -2.9444 -0.8711 H 1 <0> 0.0612 38 H9 -1.5489 -1.6124 -0.4161 H 1 <0> 0.0579 39 H10 -1.5210 -0.7904 -2.7553 H 1 <0> 0.0703 40 H11 -0.4315 -2.1224 -3.2104 H 1 <0> 0.0625 41 H12 -2.1518 -3.7671 -2.5147 H 1 <0> 0.0691 42 H13 -3.2413 -2.4351 -2.0596 H 1 <0> 0.0626 43 H14 -1.5125 -4.0960 -4.9075 H 1 <0> 0.0682 44 H15 -2.1464 -2.9983 -6.1571 H 1 <0> 0.0606 45 H16 -0.9407 -2.4122 -4.9862 H 1 <0> 0.0658 46 H17 -4.9337 -3.2578 -3.7032 H 1 <0> 0.0572 47 H18 -4.4782 -3.4921 -5.4079 H 1 <0> 0.0634 48 H19 -3.8443 -4.5898 -4.1583 H 1 <0> 0.0651 49 H20 -4.0133 -0.9558 -3.9042 H 1 <0> 0.3741 50 H21 0.9673 -3.1371 1.4890 H 1 <0> 0.0619 51 H22 1.4397 -3.1903 -0.2336 H 1 <0> 0.0667 52 H23 3.2871 -3.2861 1.8467 H 1 <0> 0.0681 53 H24 3.6745 -2.6023 0.2334 H 1 <0> 0.0774 54 H25 1.3359 1.6343 0.7018 H 1 <0> 0.0713 55 H26 1.6781 0.9896 2.3303 H 1 <0> 0.0622 56 H27 3.7593 1.8726 0.2720 H 1 <0> 0.0682 57 H28 3.2977 2.7771 1.7268 H 1 <0> 0.0618 58 H29 5.4403 1.4320 1.9199 H 1 <0> 0.0668 59 H30 4.2234 1.1024 3.1720 H 1 <0> 0.0751 60 H31 6.4644 -0.5918 1.1463 H 1 <0> 0.1135 61 H32 4.7425 -3.1369 1.8689 H 1 <0> 0.1371 62 H33 7.6618 -1.5116 0.3268 H 1 <0> 0.0754 63 H34 8.7144 -2.6059 1.2607 H 1 <0> 0.0802 64 H35 9.0441 -5.1782 -1.3982 H 1 <0> 0.0737 65 H36 9.3452 -4.8096 0.3156 H 1 <0> 0.0709 66 H37 6.6229 -5.3845 -0.9462 H 1 <0> 0.0766 67 H38 7.5419 -6.4811 0.1172 H 1 <0> 0.0775 68 H39 5.8982 -4.9174 3.0107 H 1 <0> 0.1004 69 H40 6.3658 -6.5164 2.1599 H 1 <0> 0.1035 70 H41 9.4208 -1.6740 -1.4624 H 1 <0> 0.3782 71 H42 2.3999 0.4042 -1.3074 H 1 <0> 0.0618 72 H43 3.9485 0.3335 -0.4326 H 1 <0> 0.0604 73 H44 3.1863 -1.1658 -1.0154 H 1 <0> 0.0543 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 6 42 1 17 7 8 1 18 7 9 1 19 7 10 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 49 1 27 11 12 1 28 11 17 1 29 11 13 1 30 13 14 1 31 13 50 1 32 13 51 1 33 14 15 1 34 14 52 1 35 14 53 1 36 15 16 1 37 15 21 1 38 15 17 1 39 17 18 1 40 17 33 1 41 18 19 1 42 18 54 1 43 18 55 1 44 19 20 1 45 19 56 1 46 19 57 1 47 20 21 1 48 20 58 1 49 20 59 1 50 21 22 2 51 22 23 1 52 22 60 1 53 23 24 2 54 23 61 1 55 24 30 1 56 24 25 1 57 25 26 1 58 25 62 1 59 25 63 1 60 26 27 1 61 26 28 1 62 26 32 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 66 1 68 29 67 1 69 30 31 2 70 31 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 @MOLECULE ZINC02020117 27 26 0 0 0 SMALL USER_CHARGES 4-hydroxynon-2-enal @ATOM 1 C1 0.0111 1.0724 2.5063 C.3 1 <0> -0.1545 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1261 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1210 4 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1176 5 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1492 6 C6 -0.7766 1.6061 -3.7298 C.3 1 <0> 0.1257 7 H1 -1.8223 1.3032 -3.6778 H 1 <0> 0.1079 8 C7 -0.1449 1.0205 -4.9664 C.2 1 <0> -0.1079 9 C8 -0.8701 0.2618 -5.7908 C.2 1 <0> -0.2314 10 C9 -0.2571 -0.3066 -6.9910 C.2 1 <0> 0.3648 11 O1 -0.9164 -0.9963 -7.7404 O.2 1 <0> -0.4580 12 O2 -0.6956 3.0318 -3.7832 O.3 1 <0> -0.5500 13 H2 -0.4990 1.4239 3.4031 H 1 <0> 0.0541 14 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0533 15 H4 1.0337 1.4497 2.4986 H 1 <0> 0.0534 16 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0615 17 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0609 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0606 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0610 20 H9 -1.7753 1.2154 -1.2238 H 1 <0> 0.0626 21 H10 -0.7675 2.6825 -1.2255 H 1 <0> 0.0704 22 H11 0.9860 1.4765 -2.4981 H 1 <0> 0.0703 23 H12 -0.0218 0.0093 -2.4963 H 1 <0> 0.0750 24 H13 0.8946 1.2148 -5.1855 H 1 <0> 0.1265 25 H14 -1.9096 0.0675 -5.5717 H 1 <0> 0.1310 26 H15 0.7825 -0.1123 -7.2101 H 1 <0> 0.0995 27 H16 0.2079 3.3729 -3.8309 H 1 <0> 0.3774 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 8 1 19 6 12 1 20 8 9 2 21 8 24 1 22 9 10 1 23 9 25 1 24 10 11 2 25 10 26 1 26 12 27 1 @MOLECULE ZINC02039833 36 40 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 -0.5887 1.9037 5.0308 C.3 1 <0> 0.0096 2 O1 -1.1014 1.7014 3.7124 O.3 1 <0> -0.2904 3 C2 -2.4285 1.4455 3.6003 C.ar 1 <0> 0.2449 4 C3 -3.2179 1.3906 4.7279 C.ar 1 <0> -0.2508 5 C4 -4.5868 1.1251 4.6253 C.ar 1 <0> 0.2281 6 C5 -5.1507 0.9131 3.3737 C.ar 1 <0> -0.2277 7 C6 -4.3831 0.9682 2.2251 C.ar 1 <0> 0.2662 8 C7 -3.0020 1.2358 2.3296 C.ar 1 <0> -0.2225 9 C8 -2.2045 1.2918 1.1688 C.2 1 <0> 0.1260 10 C9 -2.8070 1.0756 -0.0612 C.2 1 <0> -0.3352 11 C10 -4.2436 0.8072 -0.1176 C.2 1 <0> 0.5299 12 O2 -4.7882 0.6214 -1.1899 O.2 1 <0> -0.4177 13 O3 -4.9609 0.7661 1.0200 O.3 1 <0> -0.2552 14 C11 -1.9960 1.1184 -1.2875 C.2 1 <0> 0.5415 15 O4 -2.4486 0.7656 -2.3593 O.2 1 <0> -0.4215 16 O5 -0.7194 1.5695 -1.1713 O.3 1 <0> -0.3540 17 C12 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0684 18 C13 -0.7306 1.5801 1.2652 C.3 1 <0> -0.1389 19 C14 -6.6270 0.6375 3.5842 C.3 1 <0> -0.0584 20 H1 -7.2939 1.4339 3.2538 H 1 <0> 0.1336 21 C15 -6.9597 -0.7276 3.0082 C.2 1 <0> -0.2593 22 C16 -6.8234 -1.6103 3.9729 C.2 1 <0> 0.0441 23 O6 -6.4318 -1.0717 5.1492 O.3 1 <0> -0.3203 24 C17 -6.6775 0.3457 5.1170 C.3 1 <0> 0.2300 25 H2 -7.6054 0.6395 5.6077 H 1 <0> 0.1825 26 O7 -5.5233 1.0421 5.6075 O.3 1 <0> -0.2695 27 H3 0.4824 2.0986 4.9783 H 1 <0> 0.1145 28 H4 -1.0910 2.7555 5.4892 H 1 <0> 0.0689 29 H5 -0.7666 1.0111 5.6307 H 1 <0> 0.0684 30 H6 -2.7757 1.5545 5.6995 H 1 <0> 0.1565 31 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0781 32 H8 1.0096 1.4638 0.0003 H 1 <0> 0.1275 33 H9 -0.3191 1.0740 2.1385 H 1 <0> 0.1355 34 H10 -0.5789 2.6545 1.3687 H 1 <0> 0.1213 35 H11 -7.2553 -0.9356 1.9905 H 1 <0> 0.1595 36 H12 -7.0073 -2.6660 3.8384 H 1 <0> 0.1866 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC00236100 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1045 1.6190 -0.1047 C.ar 1 <0> -0.1116 2 C2 1.3341 2.2490 -0.0611 C.ar 1 <0> -0.1156 3 C3 2.4949 1.4986 -0.0414 C.ar 1 <0> -0.1034 4 C4 2.4260 0.1182 -0.0648 C.ar 1 <0> -0.1199 5 C5 1.1963 -0.5119 -0.1076 C.ar 1 <0> -0.1065 6 C6 0.0356 0.2386 -0.1287 C.ar 1 <0> -0.1139 7 C7 3.6915 -0.6999 -0.0443 C.3 1 <0> 0.1114 8 H1 4.5116 -0.0910 0.3361 H 1 <0> 0.1347 9 C8 4.0144 -1.1607 -1.4423 C.2 1 <0> 0.3775 10 O1 3.7295 -2.2866 -1.7906 O.2 1 <0> -0.4395 11 C9 4.6757 -0.2441 -2.3849 C.ar 1 <0> -0.1696 12 C10 5.1234 1.0078 -1.9509 C.ar 1 <0> -0.0745 13 C11 5.7424 1.8607 -2.8400 C.ar 1 <0> -0.1306 14 C12 5.9212 1.4808 -4.1588 C.ar 1 <0> -0.0846 15 C13 5.4806 0.2438 -4.5961 C.ar 1 <0> -0.1308 16 C14 4.8648 -0.6227 -3.7178 C.ar 1 <0> -0.0592 17 O2 3.5100 -1.8369 0.8020 O.3 1 <0> -0.5341 18 H2 -0.8025 2.2052 -0.1156 H 1 <0> 0.1262 19 H3 1.3880 3.3275 -0.0428 H 1 <0> 0.1277 20 H4 3.4556 1.9909 -0.0080 H 1 <0> 0.1262 21 H5 1.1425 -1.5903 -0.1263 H 1 <0> 0.1227 22 H6 -0.9251 -0.2537 -0.1625 H 1 <0> 0.1272 23 H7 4.9843 1.3058 -0.9222 H 1 <0> 0.1301 24 H8 6.0884 2.8279 -2.5065 H 1 <0> 0.1319 25 H9 6.4068 2.1533 -4.8505 H 1 <0> 0.1297 26 H10 5.6234 -0.0454 -5.6268 H 1 <0> 0.1313 27 H11 4.5255 -1.5895 -4.0595 H 1 <0> 0.1337 28 H12 2.7947 -2.4248 0.5229 H 1 <0> 0.3834 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 9 1 15 7 17 1 16 9 10 2 17 9 11 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 23 1 22 13 14 ar 23 13 24 1 24 14 15 ar 25 14 25 1 26 15 16 ar 27 15 26 1 28 16 27 1 29 17 28 1 @MOLECULE ZINC05293908 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4396 -0.3719 0.0285 C.3 1 <0> -0.1599 2 C2 0.0491 -0.0215 0.0701 C.3 1 <0> -0.0832 3 H1 0.4990 -0.4526 0.9644 H 1 <0> 0.0689 4 C3 0.2145 1.4993 0.0986 C.3 1 <0> -0.1151 5 C4 -0.3493 2.0492 1.4103 C.3 1 <0> -0.1221 6 C5 -0.1839 3.5699 1.4388 C.3 1 <0> -0.1151 7 C6 -0.7477 4.1198 2.7506 C.3 1 <0> -0.0981 8 C7 0.0876 3.5998 3.9223 C.3 1 <0> -0.1493 9 C8 -0.6964 5.6487 2.7266 C.3 1 <0> -0.1490 10 C9 0.7352 -0.5818 -1.1616 C.3 1 <0> -0.0822 11 H2 1.8473 -0.2396 -1.1336 H 1 <0> 0.0618 12 C10 0.0515 -0.1686 -2.3807 C.3 1 <0> -0.1169 13 C11 -0.6352 -1.4382 -2.9353 C.3 1 <0> -0.1016 14 C12 -0.6920 -2.3342 -1.7784 C.3 1 <0> -0.1032 15 H3 -1.4475 -1.9857 -1.0542 H 1 <0> 0.0937 16 C13 0.7249 -2.1533 -1.1412 C.3 1 <0> -0.0528 17 C14 0.8729 -2.8646 0.1552 C.3 1 <0> -0.0951 18 C15 0.3852 -4.2919 0.0530 C.3 1 <0> -0.1122 19 C16 0.0409 -4.6969 -1.3456 C.3 1 <0> -0.0547 20 H4 0.9450 -4.7445 -1.9284 H 1 <0> 0.0856 21 C17 -1.0247 -3.8410 -1.9528 C.3 1 <0> -0.0480 22 H5 -2.0210 -4.0252 -1.5151 H 1 <0> 0.0832 23 C18 -1.0646 -4.1069 -3.4273 C.3 1 <0> 0.1502 24 H6 -0.0861 -3.9487 -3.9768 H 1 <0> 0.0718 25 C19 -1.4805 -5.6084 -3.5941 C.2 1 <0> -0.2049 26 C20 -1.2019 -6.4928 -2.6737 C.2 1 <0> -0.0884 27 C21 -0.4908 -6.1480 -1.3300 C.3 1 <0> -0.0178 28 C22 -1.4794 -6.4111 -0.2173 C.3 1 <0> -0.0976 29 C23 -2.6972 -7.1237 -0.6816 C.3 1 <0> -0.1510 30 C24 -2.4294 -8.3539 -1.6148 C.3 1 <0> 0.1108 31 H7 -3.3523 -8.8117 -1.8641 H 1 <0> 0.0678 32 C25 -1.6222 -7.8911 -2.8098 C.3 1 <0> -0.0927 33 O1 -1.6106 -9.2756 -0.8415 O.3 1 <0> -0.5744 34 C26 0.6879 -7.0972 -1.1133 C.3 1 <0> -0.1487 35 O2 -2.1338 -3.4333 -4.0651 O.3 1 <0> -0.5563 36 C27 1.8164 -2.5174 -2.1272 C.3 1 <0> -0.1518 37 H8 -1.8089 -0.2683 -0.9918 H 1 <0> 0.0671 38 H9 -1.5804 -1.3996 0.3632 H 1 <0> 0.0593 39 H10 -1.9901 0.3025 0.6844 H 1 <0> 0.0520 40 H11 1.2723 1.7512 0.0238 H 1 <0> 0.0583 41 H12 -0.3239 1.9391 -0.7409 H 1 <0> 0.0615 42 H13 -1.4071 1.7972 1.4851 H 1 <0> 0.0633 43 H14 0.1892 1.6094 2.2499 H 1 <0> 0.0619 44 H15 0.8739 3.8219 1.3641 H 1 <0> 0.0599 45 H16 -0.7223 4.0097 0.5993 H 1 <0> 0.0597 46 H17 -1.7808 3.7927 2.8675 H 1 <0> 0.0676 47 H18 1.1207 3.9269 3.8054 H 1 <0> 0.0530 48 H19 -0.3141 3.9915 4.8568 H 1 <0> 0.0518 49 H20 0.0510 2.5106 3.9394 H 1 <0> 0.0563 50 H21 -1.2914 6.0192 1.8918 H 1 <0> 0.0533 51 H22 -1.0980 6.0404 3.6611 H 1 <0> 0.0533 52 H23 0.3368 5.9758 2.6097 H 1 <0> 0.0535 53 H24 -0.6860 0.6518 -2.1250 H 1 <0> 0.0690 54 H25 0.7195 0.2306 -3.0826 H 1 <0> 0.0561 55 H26 -1.7080 -1.2166 -3.3098 H 1 <0> 0.0703 56 H27 -0.0512 -1.8626 -3.7992 H 1 <0> 0.0636 57 H28 1.9224 -2.8581 0.4410 H 1 <0> 0.0516 58 H29 0.3793 -2.3779 0.9893 H 1 <0> 0.0644 59 H30 1.2049 -4.9865 0.4390 H 1 <0> 0.0620 60 H31 -0.4656 -4.3938 0.7475 H 1 <0> 0.0651 61 H32 -1.9025 -5.9089 -4.4561 H 1 <0> 0.1016 62 H33 -0.9807 -7.0139 0.5639 H 1 <0> 0.0633 63 H34 -1.7887 -5.4463 0.2683 H 1 <0> 0.0670 64 H35 -3.3765 -7.4800 0.1445 H 1 <0> 0.0640 65 H36 -3.2954 -6.4191 -1.2817 H 1 <0> 0.0582 66 H37 -2.3130 -7.9776 -3.7168 H 1 <0> 0.0661 67 H38 -0.7532 -8.6239 -2.9805 H 1 <0> 0.0968 68 H39 -2.0286 -9.5835 -0.0257 H 1 <0> 0.3724 69 H40 1.1688 -6.8680 -0.1623 H 1 <0> 0.0561 70 H41 0.3283 -8.1260 -1.0999 H 1 <0> 0.0772 71 H42 1.4071 -6.9742 -1.9231 H 1 <0> 0.0467 72 H43 -2.1830 -3.5877 -5.0184 H 1 <0> 0.3768 73 H44 2.7328 -1.9879 -1.8667 H 1 <0> 0.0510 74 H45 1.9949 -3.5921 -2.0911 H 1 <0> 0.0559 75 H46 1.5066 -2.2342 -3.1332 H 1 <0> 0.0615 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 46 1 20 8 47 1 21 8 48 1 22 8 49 1 23 9 50 1 24 9 51 1 25 9 52 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 1 33 13 55 1 34 13 56 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 36 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 59 1 45 18 60 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 25 1 53 23 35 1 54 25 26 2 55 25 61 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 34 1 60 28 29 1 61 28 62 1 62 28 63 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 31 1 67 30 32 1 68 30 33 1 69 32 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC01532827 19 18 0 0 0 SMALL USER_CHARGES 2-formylaminopentanedioic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0860 2 C2 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1523 3 C3 -0.7691 1.4573 3.7432 C.2 1 <0> 0.4608 4 O1 -1.7075 2.2124 3.6477 O.co2 1 <0> -0.6387 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0945 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0838 7 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4646 8 O2 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6430 9 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.6982 10 C6 2.3184 0.9327 -0.6846 C.2 1 <0> 0.4904 11 O3 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5757 12 H2 -0.6662 2.6662 1.3180 H 1 <0> 0.0568 13 H3 -1.7755 1.2768 1.2315 H 1 <0> 0.0824 14 H4 -0.1264 -0.1157 2.4522 H 1 <0> 0.0600 15 H5 0.9829 1.2737 2.5386 H 1 <0> 0.0582 16 H6 1.5832 2.4038 0.4817 H 1 <0> 0.3935 17 H7 3.3316 1.3066 -0.6923 H 1 <0> 0.1109 18 O4 -0.3549 1.0513 4.9537 O.co2 1 <0> -0.7915 19 O5 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7706 @BOND 1 1 2 1 2 1 5 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 18 1 10 5 6 1 11 5 7 1 12 5 9 1 13 7 8 2 14 7 19 1 15 9 10 am 16 9 16 1 17 10 11 2 18 10 17 1 @MOLECULE ZINC05293913 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6930 0.0171 -1.2546 C.3 1 <0> -0.1515 2 C2 0.0381 0.2018 0.1158 C.3 1 <0> -0.0828 3 H1 0.0742 1.2544 0.3968 H 1 <0> 0.0672 4 C3 -1.4193 -0.2591 0.0508 C.3 1 <0> -0.1231 5 C4 -2.1223 0.4357 -1.1171 C.3 1 <0> -0.1260 6 C5 -3.5798 -0.0252 -1.1821 C.3 1 <0> -0.1143 7 C6 -4.2828 0.6695 -2.3500 C.3 1 <0> -0.0976 8 C7 -3.6546 0.2124 -3.6681 C.3 1 <0> -0.1491 9 C8 -5.7689 0.3056 -2.3401 C.3 1 <0> -0.1488 10 C9 0.7838 -0.6230 1.1480 C.3 1 <0> -0.0823 11 H2 1.8555 -0.1800 1.2478 H 1 <0> 0.0615 12 C10 0.7917 -2.0357 0.7894 C.3 1 <0> -0.1188 13 C11 -0.1449 -2.7371 1.8003 C.3 1 <0> -0.1009 14 C12 -0.9613 -1.6437 2.3317 C.3 1 <0> -0.1113 15 H3 -1.6874 -1.2987 1.5765 H 1 <0> 0.1018 16 C13 0.0949 -0.5120 2.5563 C.3 1 <0> -0.0525 17 C14 -0.5166 0.7788 2.9669 C.3 1 <0> -0.0963 18 C15 -1.5041 0.5802 4.0943 C.3 1 <0> -0.1122 19 C16 -1.5020 -0.8131 4.6393 C.3 1 <0> -0.0542 20 H4 -0.5690 -0.9884 5.1476 H 1 <0> 0.0847 21 C17 -1.8285 -1.8424 3.6045 C.3 1 <0> -0.0472 22 H5 -2.8900 -1.8223 3.3028 H 1 <0> 0.0830 23 C18 -1.4859 -3.1939 4.1542 C.3 1 <0> 0.1504 24 H6 -0.4133 -3.3219 4.4974 H 1 <0> 0.0714 25 C19 -2.4233 -3.4188 5.3896 C.2 1 <0> -0.2049 26 C20 -2.8743 -2.4108 6.0877 C.2 1 <0> -0.0886 27 C21 -2.5758 -0.9195 5.7458 C.3 1 <0> -0.0174 28 C22 -3.8889 -0.2725 5.3693 C.3 1 <0> -0.0974 29 C23 -5.0631 -1.1346 5.6602 C.3 1 <0> -0.1508 30 C24 -5.0552 -1.8094 7.0746 C.3 1 <0> 0.1108 31 H7 -5.9439 -2.3737 7.1983 H 1 <0> 0.0677 32 C25 -3.7815 -2.6155 7.2216 C.3 1 <0> -0.0926 33 O1 -5.0193 -0.7211 8.0401 O.3 1 <0> -0.5743 34 C26 -2.0643 -0.1980 6.9929 C.3 1 <0> -0.1488 35 O2 -1.8834 -4.2415 3.2892 O.3 1 <0> -0.5561 36 C27 1.1836 -0.9638 3.5086 C.3 1 <0> -0.1510 37 H8 0.5695 -1.0159 -1.5800 H 1 <0> 0.0571 38 H9 0.2209 0.6842 -1.9758 H 1 <0> 0.0555 39 H10 1.7553 0.2513 -1.1842 H 1 <0> 0.0504 40 H11 -1.4528 -1.3387 -0.0953 H 1 <0> 0.0698 41 H12 -1.9234 -0.0027 0.9827 H 1 <0> 0.0762 42 H13 -2.0889 1.5153 -0.9710 H 1 <0> 0.0569 43 H14 -1.6183 0.1793 -2.0490 H 1 <0> 0.0664 44 H15 -3.6133 -1.1049 -1.3282 H 1 <0> 0.0603 45 H16 -4.0838 0.2311 -0.2503 H 1 <0> 0.0585 46 H17 -4.1725 1.7493 -2.2501 H 1 <0> 0.0669 47 H18 -3.7649 -0.8673 -3.7680 H 1 <0> 0.0532 48 H19 -4.1554 0.7074 -4.5002 H 1 <0> 0.0514 49 H20 -2.5959 0.4717 -3.6752 H 1 <0> 0.0561 50 H21 -6.2164 0.6312 -1.4011 H 1 <0> 0.0527 51 H22 -6.2697 0.8005 -3.1722 H 1 <0> 0.0528 52 H23 -5.8792 -0.7742 -2.4400 H 1 <0> 0.0535 53 H24 0.4387 -2.1421 -0.2813 H 1 <0> 0.0700 54 H25 1.7573 -2.4405 0.8332 H 1 <0> 0.0559 55 H26 -0.8268 -3.5169 1.2832 H 1 <0> 0.0698 56 H27 0.4510 -3.2731 2.5908 H 1 <0> 0.0626 57 H28 0.2729 1.4540 3.2891 H 1 <0> 0.0515 58 H29 -1.0000 1.3192 2.1605 H 1 <0> 0.0658 59 H30 -1.2414 1.2998 4.9408 H 1 <0> 0.0618 60 H31 -2.4934 0.8881 3.7160 H 1 <0> 0.0651 61 H32 -2.6202 -4.3571 5.6931 H 1 <0> 0.1014 62 H33 -3.9880 0.6773 5.9264 H 1 <0> 0.0632 63 H34 -3.8967 -0.0083 4.2774 H 1 <0> 0.0671 64 H35 -6.0611 -0.6229 5.5463 H 1 <0> 0.0638 65 H36 -5.0643 -1.9638 4.9344 H 1 <0> 0.0582 66 H37 -4.0974 -3.7142 7.2420 H 1 <0> 0.0659 67 H38 -3.3087 -2.3847 8.2436 H 1 <0> 0.0967 68 H39 -5.7736 -0.1189 7.9821 H 1 <0> 0.3723 69 H40 -1.8782 0.8495 6.7559 H 1 <0> 0.0561 70 H41 -2.8119 -0.2645 7.7833 H 1 <0> 0.0771 71 H42 -1.1382 -0.6647 7.3285 H 1 <0> 0.0466 72 H43 -1.6741 -5.1256 3.6201 H 1 <0> 0.3766 73 H44 2.1150 -0.4531 3.2641 H 1 <0> 0.0511 74 H45 0.8946 -0.7226 4.5315 H 1 <0> 0.0547 75 H46 1.3242 -2.0406 3.4150 H 1 <0> 0.0615 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 46 1 20 8 47 1 21 8 48 1 22 8 49 1 23 9 50 1 24 9 51 1 25 9 52 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 1 33 13 55 1 34 13 56 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 36 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 59 1 45 18 60 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 25 1 53 23 35 1 54 25 26 2 55 25 61 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 34 1 60 28 29 1 61 28 62 1 62 28 63 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 31 1 67 30 32 1 68 30 33 1 69 32 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC05293911 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2074 1.4051 0.1612 C.3 1 <0> -0.1557 2 C2 0.0038 -0.1024 -0.0033 C.3 1 <0> -0.0859 3 H1 -1.0623 -0.3290 0.0131 H 1 <0> 0.0768 4 C3 0.6995 -0.8391 1.1430 C.3 1 <0> -0.1162 5 C4 0.0201 -0.4810 2.4662 C.3 1 <0> -0.1220 6 C5 0.7158 -1.2177 3.6126 C.3 1 <0> -0.1150 7 C6 0.0363 -0.8596 4.9358 C.3 1 <0> -0.0981 8 C7 -1.4006 -1.3851 4.9299 C.3 1 <0> -0.1493 9 C8 0.8075 -1.4962 6.0938 C.3 1 <0> -0.1490 10 C9 0.5993 -0.5538 -1.3338 C.3 1 <0> -0.0785 11 H2 1.6467 -0.2899 -1.4114 H 1 <0> 0.0697 12 C10 0.3931 -2.0765 -1.5349 C.3 1 <0> -0.1247 13 C11 -0.1914 -2.2519 -2.9679 C.3 1 <0> -0.1023 14 C12 0.1697 -0.9118 -3.6301 C.3 1 <0> -0.0684 15 H3 1.2712 -0.8973 -3.7683 H 1 <0> 0.0643 16 C13 -0.1910 0.0797 -2.5027 C.3 1 <0> -0.0508 17 C14 0.2410 1.4741 -2.8667 C.3 1 <0> -0.1053 18 C15 -0.1557 1.8361 -4.3013 C.3 1 <0> -0.1079 19 C16 -1.0856 0.8185 -4.9396 C.3 1 <0> -0.0674 20 H4 -2.0390 0.8050 -4.4002 H 1 <0> 0.0787 21 C17 -0.4778 -0.5864 -4.9386 C.3 1 <0> -0.0531 22 H5 0.2937 -0.6255 -5.7331 H 1 <0> 0.0703 23 C18 -1.5858 -1.5717 -5.3256 C.3 1 <0> 0.1505 24 H6 -2.3752 -1.5639 -4.5816 H 1 <0> 0.0632 25 C19 -2.1393 -1.1483 -6.6613 C.2 1 <0> -0.2019 26 C20 -2.0627 0.0605 -7.1189 C.2 1 <0> -0.0829 27 C21 -1.4421 1.2130 -6.3701 C.3 1 <0> -0.0171 28 C22 -0.2367 1.7102 -7.1565 C.3 1 <0> -0.0987 29 C23 -0.2111 1.0749 -8.5466 C.3 1 <0> -0.1497 30 C24 -1.5571 1.1738 -9.2551 C.3 1 <0> 0.1117 31 H7 -1.4582 0.7605 -10.2651 H 1 <0> 0.0513 32 C25 -2.6240 0.3742 -8.4958 C.3 1 <0> -0.0837 33 O1 -1.9551 2.5414 -9.3598 O.3 1 <0> -0.5627 34 C26 -2.4733 2.3441 -6.2869 C.3 1 <0> -0.1486 35 O2 -1.0418 -2.8877 -5.4543 O.3 1 <0> -0.5557 36 C27 -1.6665 0.0324 -2.1098 C.3 1 <0> -0.1491 37 H8 1.2545 1.6516 -0.0141 H 1 <0> 0.0515 38 H9 -0.4163 1.9365 -0.5576 H 1 <0> 0.0613 39 H10 -0.0712 1.7010 1.1726 H 1 <0> 0.0537 40 H11 0.6307 -1.9144 0.9786 H 1 <0> 0.0620 41 H12 1.7481 -0.5438 1.1814 H 1 <0> 0.0577 42 H13 0.0889 0.5944 2.6306 H 1 <0> 0.0623 43 H14 -1.0285 -0.7763 2.4279 H 1 <0> 0.0618 44 H15 0.6470 -2.2930 3.4482 H 1 <0> 0.0599 45 H16 1.7643 -0.9224 3.6509 H 1 <0> 0.0594 46 H17 0.0265 0.2235 5.0578 H 1 <0> 0.0674 47 H18 -1.3908 -2.4682 4.8080 H 1 <0> 0.0531 48 H19 -1.8846 -1.1300 5.8726 H 1 <0> 0.0518 49 H20 -1.9499 -0.9316 4.1049 H 1 <0> 0.0563 50 H21 1.8311 -1.1218 6.0980 H 1 <0> 0.0532 51 H22 0.3234 -1.2411 7.0365 H 1 <0> 0.0533 52 H23 0.8173 -2.5793 5.9718 H 1 <0> 0.0535 53 H24 1.3452 -2.5978 -1.4564 H 1 <0> 0.0588 54 H25 -0.3114 -2.4593 -0.7984 H 1 <0> 0.0626 55 H26 0.3208 -3.0733 -3.4757 H 1 <0> 0.0667 56 H27 -1.2589 -2.4238 -2.9420 H 1 <0> 0.0656 57 H28 -0.2135 2.1956 -2.1724 H 1 <0> 0.0657 58 H29 1.3318 1.5623 -2.7590 H 1 <0> 0.0586 59 H30 -0.6374 2.8220 -4.2949 H 1 <0> 0.0623 60 H31 0.7569 1.9251 -4.9042 H 1 <0> 0.0607 61 H32 -2.6242 -1.8969 -7.2686 H 1 <0> 0.1060 62 H33 -0.2836 2.7948 -7.2534 H 1 <0> 0.0684 63 H34 0.6813 1.4375 -6.6323 H 1 <0> 0.0666 64 H35 0.5445 1.5847 -9.1505 H 1 <0> 0.0610 65 H36 0.0721 0.0251 -8.4546 H 1 <0> 0.0711 66 H37 -2.8276 -0.5603 -9.0279 H 1 <0> 0.0761 67 H38 -3.5448 0.9474 -8.4151 H 1 <0> 0.0895 68 H39 -1.3359 3.0944 -9.8556 H 1 <0> 0.3761 69 H40 -2.0418 3.1906 -5.7527 H 1 <0> 0.0550 70 H41 -2.7540 2.6545 -7.2933 H 1 <0> 0.0782 71 H42 -3.3573 1.9915 -5.7556 H 1 <0> 0.0476 72 H43 -1.6925 -3.5601 -5.6982 H 1 <0> 0.3738 73 H44 -1.8393 0.7001 -1.2657 H 1 <0> 0.0606 74 H45 -2.2778 0.3493 -2.9548 H 1 <0> 0.0563 75 H46 -1.9352 -0.9858 -1.8285 H 1 <0> 0.0580 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 46 1 20 8 47 1 21 8 48 1 22 8 49 1 23 9 50 1 24 9 51 1 25 9 52 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 1 33 13 55 1 34 13 56 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 36 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 59 1 45 18 60 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 25 1 53 23 35 1 54 25 26 2 55 25 61 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 34 1 60 28 29 1 61 28 62 1 62 28 63 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 31 1 67 30 32 1 68 30 33 1 69 32 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC02039834 36 40 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 1.0755 2.0029 6.0989 C.3 1 <0> 0.0083 2 O1 -0.1642 2.2751 5.4423 O.3 1 <0> -0.2878 3 C2 -0.2211 2.0324 4.1092 C.ar 1 <0> 0.2442 4 C3 0.8847 1.5449 3.4455 C.ar 1 <0> -0.2370 5 C4 0.8402 1.2887 2.0837 C.ar 1 <0> 0.2049 6 C5 -0.3569 1.5054 1.3612 C.ar 1 <0> -0.1925 7 C6 -1.4686 2.0043 2.0122 C.ar 1 <0> 0.2542 8 C7 -1.4117 2.2778 3.3940 C.ar 1 <0> -0.2107 9 C8 -2.5434 2.7930 4.0590 C.2 1 <0> 0.1215 10 C9 -3.6970 3.0237 3.3253 C.2 1 <0> -0.3285 11 C10 -3.7080 2.7203 1.8947 C.2 1 <0> 0.5298 12 O2 -4.7139 2.9124 1.2374 O.2 1 <0> -0.4155 13 O3 -2.6022 2.2279 1.3084 O.3 1 <0> -0.2574 14 C11 -4.8889 3.5689 3.9927 C.2 1 <0> 0.5409 15 O4 -5.8535 3.9484 3.3574 O.2 1 <0> -0.4194 16 O5 -4.8654 3.6305 5.3502 O.3 1 <0> -0.3535 17 C12 -3.5971 4.0769 5.9125 C.3 1 <0> 0.0682 18 C13 -2.4990 3.0812 5.5342 C.3 1 <0> -0.1389 19 C14 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0818 20 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1084 21 C15 -0.3822 1.5195 -1.3324 C.2 1 <0> -0.2013 22 C16 0.7383 1.3389 -2.0586 C.2 1 <0> 0.0157 23 O6 1.7715 0.8627 -1.2696 O.3 1 <0> -0.2991 24 C17 1.5288 1.4892 -0.0045 C.3 1 <0> 0.2209 25 H2 1.7444 2.5576 0.0071 H 1 <0> 0.1437 26 O7 1.8269 0.8252 1.2282 O.3 1 <0> -0.2731 27 H3 0.9849 2.2398 7.1590 H 1 <0> 0.1158 28 H4 1.3245 0.9481 5.9823 H 1 <0> 0.0697 29 H5 1.8628 2.6131 5.6562 H 1 <0> 0.0693 30 H6 1.7968 1.3599 3.9933 H 1 <0> 0.1587 31 H7 -3.6797 4.1326 6.9979 H 1 <0> 0.1279 32 H8 -3.3489 5.0609 5.5148 H 1 <0> 0.0785 33 H9 -2.6463 2.1539 6.0878 H 1 <0> 0.1222 34 H10 -1.5276 3.5041 5.7903 H 1 <0> 0.1355 35 H11 -1.3362 1.8987 -1.6677 H 1 <0> 0.1654 36 H12 0.8195 1.5386 -3.1168 H 1 <0> 0.1927 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC05293915 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4843 1.4870 0.2086 C.3 1 <0> -0.1509 2 C2 -0.0430 0.0264 0.0955 C.3 1 <0> -0.0865 3 H1 -0.9206 -0.6200 0.1026 H 1 <0> 0.0769 4 C3 0.7274 -0.1740 -1.2111 C.3 1 <0> -0.1241 5 C4 -0.1819 0.1596 -2.3955 C.3 1 <0> -0.1228 6 C5 0.5885 -0.0407 -3.7021 C.3 1 <0> -0.1144 7 C6 -0.3207 0.2929 -4.8866 C.3 1 <0> -0.0981 8 C7 -0.6787 1.7801 -4.8517 C.3 1 <0> -0.1492 9 C8 0.4072 -0.0259 -6.1940 C.3 1 <0> -0.1489 10 C9 0.8575 -0.3257 1.2761 C.3 1 <0> -0.0787 11 H2 1.7767 0.2465 1.2604 H 1 <0> 0.0697 12 C10 0.1029 -0.1292 2.6152 C.3 1 <0> -0.1245 13 C11 0.3318 -1.4306 3.4397 C.3 1 <0> -0.1024 14 C12 1.5548 -2.0456 2.7394 C.3 1 <0> -0.0683 15 H3 2.4280 -1.4006 2.9715 H 1 <0> 0.0643 16 C13 1.1790 -1.8385 1.2561 C.3 1 <0> -0.0509 17 C14 2.3261 -2.2223 0.3615 C.3 1 <0> -0.1058 18 C15 2.9415 -3.5643 0.7701 C.3 1 <0> -0.1079 19 C16 2.1226 -4.3050 1.8133 C.3 1 <0> -0.0673 20 H4 1.1517 -4.5814 1.3879 H 1 <0> 0.0787 21 C17 1.9075 -3.4607 3.0719 C.3 1 <0> -0.0532 22 H5 2.8530 -3.4619 3.6499 H 1 <0> 0.0703 23 C18 0.8464 -4.1628 3.9259 C.3 1 <0> 0.1505 24 H6 -0.1008 -4.1979 3.3984 H 1 <0> 0.0632 25 C19 1.3265 -5.5630 4.2064 C.2 1 <0> -0.2019 26 C20 2.1783 -6.1919 3.4611 C.2 1 <0> -0.0830 27 C21 2.7801 -5.6271 2.1990 C.3 1 <0> -0.0168 28 C22 4.2845 -5.4962 2.3946 C.3 1 <0> -0.0988 29 C23 4.7182 -6.2156 3.6718 C.3 1 <0> -0.1497 30 C24 4.1540 -7.6287 3.7624 C.3 1 <0> 0.1117 31 H7 4.5496 -8.1121 4.6626 H 1 <0> 0.0512 32 C25 2.6229 -7.5911 3.8534 C.3 1 <0> -0.0837 33 O1 4.5563 -8.3896 2.6227 O.3 1 <0> -0.5626 34 C26 2.5188 -6.6157 1.0569 C.3 1 <0> -0.1486 35 O2 0.6929 -3.4760 5.1706 O.3 1 <0> -0.5558 36 C27 -0.1099 -2.5546 0.8567 C.3 1 <0> -0.1488 37 H8 0.3934 2.1333 0.2015 H 1 <0> 0.0507 38 H9 -1.1276 1.7385 -0.6347 H 1 <0> 0.0541 39 H10 -1.0331 1.6297 1.1394 H 1 <0> 0.0533 40 H11 1.5972 0.4828 -1.2244 H 1 <0> 0.0577 41 H12 1.0542 -1.2112 -1.2848 H 1 <0> 0.0740 42 H13 -1.0516 -0.4972 -2.3822 H 1 <0> 0.0576 43 H14 -0.5087 1.1969 -2.3218 H 1 <0> 0.0656 44 H15 1.4583 0.6161 -3.7155 H 1 <0> 0.0598 45 H16 0.9153 -1.0780 -3.7759 H 1 <0> 0.0591 46 H17 -1.2321 -0.3017 -4.8238 H 1 <0> 0.0674 47 H18 0.2327 2.3747 -4.9145 H 1 <0> 0.0530 48 H19 -1.3264 2.0178 -5.6955 H 1 <0> 0.0517 49 H20 -1.1972 2.0072 -3.9202 H 1 <0> 0.0561 50 H21 0.6622 -1.0854 -6.2188 H 1 <0> 0.0532 51 H22 -0.2406 0.2118 -7.0378 H 1 <0> 0.0531 52 H23 1.3186 0.5687 -6.2568 H 1 <0> 0.0534 53 H24 0.5081 0.7262 3.1525 H 1 <0> 0.0589 54 H25 -0.9608 0.0085 2.4287 H 1 <0> 0.0624 55 H26 0.5792 -1.1725 4.4727 H 1 <0> 0.0667 56 H27 -0.5327 -2.0796 3.4038 H 1 <0> 0.0656 57 H28 1.9784 -2.2857 -0.6798 H 1 <0> 0.0672 58 H29 3.1003 -1.4422 0.3989 H 1 <0> 0.0590 59 H30 3.0490 -4.1892 -0.1255 H 1 <0> 0.0624 60 H31 3.9506 -3.3814 1.1607 H 1 <0> 0.0608 61 H32 0.9384 -6.0661 5.0785 H 1 <0> 0.1059 62 H33 4.8048 -5.9279 1.5398 H 1 <0> 0.0684 63 H34 4.5528 -4.4415 2.4811 H 1 <0> 0.0666 64 H35 5.8101 -6.2691 3.6896 H 1 <0> 0.0610 65 H36 4.3873 -5.6387 4.5369 H 1 <0> 0.0711 66 H37 2.3130 -7.7968 4.8828 H 1 <0> 0.0761 67 H38 2.1830 -8.3346 3.1926 H 1 <0> 0.0894 68 H39 5.5146 -8.4759 2.5258 H 1 <0> 0.3761 69 H40 2.9513 -6.2279 0.1346 H 1 <0> 0.0550 70 H41 2.9751 -7.5762 1.2964 H 1 <0> 0.0782 71 H42 1.4444 -6.7460 0.9278 H 1 <0> 0.0476 72 H43 0.0346 -3.8705 5.7589 H 1 <0> 0.3739 73 H44 -0.3535 -2.3141 -0.1781 H 1 <0> 0.0608 74 H45 0.0267 -3.6314 0.9570 H 1 <0> 0.0562 75 H46 -0.9225 -2.2294 1.5063 H 1 <0> 0.0578 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 46 1 20 8 47 1 21 8 48 1 22 8 49 1 23 9 50 1 24 9 51 1 25 9 52 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 1 33 13 55 1 34 13 56 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 36 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 19 1 44 18 59 1 45 18 60 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 25 1 53 23 35 1 54 25 26 2 55 25 61 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 34 1 60 28 29 1 61 28 62 1 62 28 63 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 31 1 67 30 32 1 68 30 33 1 69 32 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE ZINC20233084 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1938 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4309 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2185 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3558 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4686 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3123 7 H1 -0.9754 -1.7741 -0.5943 H 1 <0> 0.1127 8 C5 -1.5307 -1.2872 1.4554 C.3 1 <0> 0.0379 9 H2 -1.1598 -0.5447 2.1620 H 1 <0> 0.0784 10 C6 -3.0756 -1.3151 1.4606 C.3 1 <0> 0.0455 11 H3 -3.4683 -0.5864 2.1697 H 1 <0> 0.0850 12 C7 -3.4628 -0.9279 0.0161 C.3 1 <0> 0.0891 13 H4 -3.6247 -1.8220 -0.5859 H 1 <0> 0.0931 14 O1 -2.3292 -0.1850 -0.4855 O.3 1 <0> -0.3342 15 C8 -4.7182 -0.0533 0.0175 C.3 1 <0> 0.1428 16 O2 -5.1260 0.1968 -1.3291 O.3 1 <0> -0.7505 17 P1 -6.4151 1.0853 -1.7043 P.3 1 <0> 2.1319 18 O3 -7.6770 0.5077 -0.9772 O.2 1 <0> -1.1915 19 O4 -6.1804 2.5652 -1.2467 O.3 1 <0> -1.1871 20 O5 -6.6423 1.0476 -3.2539 O.3 1 <0> -1.1690 21 O6 -3.5516 -2.6251 1.7755 O.3 1 <0> -0.5358 22 O7 -1.0029 -2.5785 1.7649 O.3 1 <0> -0.5236 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6108 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6255 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6846 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6669 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.3990 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5926 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5744 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2128 31 H7 -5.5185 -0.5673 0.5499 H 1 <0> 0.0574 32 H8 -4.5013 0.8929 0.5131 H 1 <0> 0.0441 33 H9 -3.2854 -2.9407 2.6499 H 1 <0> 0.3684 34 H10 -1.2015 -2.8800 2.6620 H 1 <0> 0.3683 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 21 33 1 30 22 34 1 31 23 24 2 32 24 25 1 33 24 26 1 34 26 27 1 35 26 28 am 36 28 29 2 @MOLECULE ZINC17327104 36 38 0 0 0 SMALL USER_CHARGES 2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one @ATOM 1 C1 2.4233 1.2227 0.0080 C.3 1 <0> 0.0488 2 N1 1.1366 1.9231 0.0179 N.am 1 <0> -0.5547 3 C2 -0.0144 1.2149 0.0176 C.2 1 <0> 0.5925 4 O1 0.0021 -0.0041 0.0087 O.2 1 <0> -0.5148 5 C3 -1.2388 1.9232 0.0218 C.2 1 <0> -0.1592 6 C4 -1.2033 3.3223 0.0373 C.2 1 <0> 0.3463 7 N2 -0.0245 3.9555 0.0370 N.2 1 <0> -0.5814 8 C5 1.1064 3.2858 0.0279 C.2 1 <0> 0.6596 9 N3 2.2910 3.9785 0.0279 N.pl3 1 <0> -0.8447 10 N4 -2.5081 3.7350 0.0458 N.pl3 1 <0> -0.4624 11 C6 -3.2917 2.6176 0.0415 C.2 1 <0> 0.1969 12 N5 -2.5428 1.5539 0.0309 N.2 1 <0> -0.4176 13 C7 -2.9778 5.1226 0.0581 C.3 1 <0> 0.3096 14 H1 -2.3622 5.6405 0.8083 H 1 <0> 0.1476 15 C8 -2.9256 5.7207 -1.3653 C.3 1 <0> 0.1010 16 H2 -2.5652 6.7588 -1.4147 H 1 <0> 0.1019 17 C9 -4.3534 5.5058 -1.9154 C.3 1 <0> 0.0694 18 H3 -4.4010 4.9781 -2.8794 H 1 <0> 0.0882 19 C10 -5.0993 4.8033 -0.7593 C.3 1 <0> 0.0279 20 H4 -5.1188 3.7064 -0.8392 H 1 <0> 0.0970 21 O2 -4.3720 5.1782 0.4308 O.3 1 <0> -0.3290 22 C11 -6.5445 5.2991 -0.6787 C.3 1 <0> 0.0887 23 O3 -7.2483 4.5555 0.3181 O.3 1 <0> -0.5949 24 O4 -4.9662 6.7600 -2.2213 O.3 1 <0> -0.5902 25 O5 -1.9700 5.0233 -2.1667 O.3 1 <0> -0.5740 26 H5 2.2495 0.1365 0.0008 H 1 <0> 0.1100 27 H6 2.9966 1.4963 0.9060 H 1 <0> 0.0810 28 H7 2.9899 1.5094 -0.8902 H 1 <0> 0.0809 29 H8 2.2849 5.0785 0.0359 H 1 <0> 0.4519 30 H9 3.2466 3.4338 0.0199 H 1 <0> 0.4370 31 H10 -4.3717 2.6166 0.0467 H 1 <0> 0.2148 32 H11 -6.5516 6.3665 -0.4131 H 1 <0> 0.0643 33 H12 -7.0346 5.1606 -1.6537 H 1 <0> 0.0586 34 H13 -8.3077 4.7720 0.5200 H 1 <0> 0.4175 35 H14 -5.9891 6.7884 -2.6249 H 1 <0> 0.4136 36 H15 -1.8062 5.3226 -3.2124 H 1 <0> 0.4180 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 10 1 13 7 8 2 14 8 9 1 15 9 29 1 16 9 30 1 17 10 11 1 18 10 13 1 19 11 12 2 20 11 31 1 21 13 14 1 22 13 21 1 23 13 15 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC02516111 29 28 0 0 0 SMALL USER_CHARGES 2,3,4,5,6-pentahydroxyhexoxyphosphonic acid @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0480 2 C2 -0.7334 1.9182 1.2687 C.3 1 <0> 0.0821 3 H1 -0.2596 1.4851 2.1496 H 1 <0> 0.1103 4 C3 -0.6456 3.4440 1.3405 C.3 1 <0> 0.0512 5 H2 0.3953 3.7425 1.4652 H 1 <0> 0.1198 6 C4 -1.4662 3.9467 2.5299 C.3 1 <0> 0.0522 7 H3 -1.0194 3.5882 3.4572 H 1 <0> 0.1070 8 C5 -1.4811 5.4766 2.5291 C.3 1 <0> 0.0792 9 H4 -1.9279 5.8352 1.6018 H 1 <0> 0.1049 10 C6 -2.3018 5.9793 3.7185 C.3 1 <0> 0.1059 11 O1 -2.4133 7.4024 3.6527 O.3 1 <0> -0.7530 12 P1 -3.2127 8.2708 4.7477 P.3 1 <0> 2.1348 13 O2 -2.6844 7.9704 6.0971 O.2 1 <0> -1.1673 14 O3 -0.1425 5.9660 2.6331 O.3 1 <0> -0.5463 15 O4 -2.8048 3.4573 2.4258 O.3 1 <0> -0.5274 16 O5 -1.1616 4.0082 0.1332 O.3 1 <0> -0.5466 17 O6 -2.1056 1.5218 1.2224 O.3 1 <0> -0.5279 18 O7 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5670 19 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0536 20 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0542 21 H7 -3.2966 5.5350 3.6872 H 1 <0> 0.0481 22 H8 -1.8065 5.6962 4.6472 H 1 <0> 0.0329 23 H9 0.3175 5.6855 3.4361 H 1 <0> 0.3657 24 H10 -3.2648 3.7378 1.6228 H 1 <0> 0.3650 25 H11 -2.0856 3.7835 -0.0424 H 1 <0> 0.3666 26 H12 -2.5906 1.8716 0.4625 H 1 <0> 0.3623 27 H13 0.4417 -0.3872 -0.7693 H 1 <0> 0.3741 28 O8 -3.0217 9.8382 4.4332 O.3 1 <0> -1.1808 29 O9 -4.7780 7.8987 4.6891 O.3 1 <0> -1.2018 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 21 1 19 10 22 1 20 11 12 1 21 12 13 2 22 12 28 1 23 12 29 1 24 14 23 1 25 15 24 1 26 16 25 1 27 17 26 1 28 18 27 1 @MOLECULE ZINC01576198 28 27 0 0 0 SMALL USER_CHARGES 4-amino-5-(1-carboxyethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 1.8007 -0.8662 1.4173 C.3 1 <0> -0.1421 2 C2 1.2806 -0.7192 -0.0140 C.3 1 <0> 0.0924 3 H1 2.0030 -0.1587 -0.6074 H 1 <0> 0.0950 4 C3 1.0846 -2.0850 -0.6200 C.2 1 <0> 0.4624 5 O1 -0.0107 -2.4261 -0.9995 O.co2 1 <0> -0.6322 6 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6670 7 C4 -0.0162 1.3436 0.0094 C.2 1 <0> 0.4964 8 O2 1.0258 1.9642 0.0028 O.2 1 <0> -0.5524 9 C5 -1.3314 2.0792 0.0197 C.3 1 <0> 0.0114 10 H2 -2.0359 1.5732 -0.6403 H 1 <0> 0.1584 11 C6 -1.8920 2.1019 1.4431 C.3 1 <0> -0.1174 12 C7 -3.2835 2.7380 1.4331 C.3 1 <0> -0.1706 13 C8 -3.8357 2.7603 2.8351 C.2 1 <0> 0.4574 14 O3 -3.1833 2.3133 3.7485 O.co2 1 <0> -0.6283 15 H3 2.7520 -1.3983 1.4054 H 1 <0> 0.0778 16 H4 1.9425 0.1217 1.8556 H 1 <0> 0.0506 17 H5 1.0783 -1.4267 2.0107 H 1 <0> 0.0551 18 H6 -0.8313 -0.5005 0.0073 H 1 <0> 0.4147 19 H7 -1.9613 1.0824 1.8225 H 1 <0> 0.1166 20 H8 -1.2308 2.6843 2.0848 H 1 <0> 0.0945 21 H9 -3.2142 3.7575 1.0536 H 1 <0> 0.0603 22 H10 -3.9446 2.1557 0.7914 H 1 <0> 0.0818 23 H11 -2.0025 3.9517 -0.5112 H 1 <0> 0.4390 24 H12 -0.4758 3.9473 0.1484 H 1 <0> 0.4401 25 O4 2.1267 -2.9227 -0.7381 O.co2 1 <0> -0.7442 26 O5 -5.0523 3.2768 3.0691 O.co2 1 <0> -0.7608 27 N2 -1.1157 3.4521 -0.4704 N.4 1 <0> -0.6255 28 H13 -0.7089 3.4142 -1.4123 H 1 <0> 0.4364 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 25 1 10 6 7 am 11 6 18 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 11 1 16 9 27 1 17 11 12 1 18 11 19 1 19 11 20 1 20 12 13 1 21 12 21 1 22 12 22 1 23 13 14 2 24 13 26 1 25 23 27 1 26 24 27 1 27 27 28 1 @MOLECULE ZINC02039831 36 40 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 5.6873 -0.4346 1.6527 C.3 1 <0> 0.0078 2 O1 4.7376 -0.6894 2.6896 O.3 1 <0> -0.2878 3 C2 3.4697 -0.2544 2.4837 C.ar 1 <0> 0.2429 4 C3 3.1454 0.4009 1.3139 C.ar 1 <0> -0.2324 5 C4 1.8515 0.8525 1.0947 C.ar 1 <0> 0.2083 6 C5 0.8681 0.6634 2.0825 C.ar 1 <0> -0.2062 7 C6 1.1651 -0.0058 3.2489 C.ar 1 <0> 0.2564 8 C7 2.4802 -0.4715 3.4649 C.ar 1 <0> -0.2103 9 C8 2.8025 -1.1466 4.6599 C.2 1 <0> 0.1208 10 C9 1.8044 -1.3438 5.6018 C.2 1 <0> -0.3275 11 C10 0.4538 -0.8553 5.3260 C.2 1 <0> 0.5299 12 O2 -0.4360 -1.0292 6.1377 O.2 1 <0> -0.4147 13 O3 0.1988 -0.2127 4.1722 O.3 1 <0> -0.2562 14 C11 2.1166 -2.0368 6.8611 C.2 1 <0> 0.5408 15 O4 1.3186 -2.0762 7.7774 O.2 1 <0> -0.4192 16 O5 3.3349 -2.6314 6.9566 O.3 1 <0> -0.3532 17 C12 4.4337 -1.8506 6.4025 C.3 1 <0> 0.0681 18 C13 4.2005 -1.6445 4.9046 C.3 1 <0> -0.1393 19 C14 -0.3492 1.3590 1.5419 C.3 1 <0> -0.1069 20 H1 -0.4020 2.4100 1.8259 H 1 <0> 0.1288 21 C15 -1.6797 0.6527 1.5291 C.2 1 <0> -0.2098 22 C16 -2.1391 0.7962 0.2786 C.2 1 <0> 0.0212 23 O6 -1.2379 1.4705 -0.5019 O.3 1 <0> -0.2725 24 C17 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2442 25 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0715 26 O7 1.3032 1.5022 -0.0023 O.3 1 <0> -0.2470 27 H3 5.7691 0.6402 1.4909 H 1 <0> 0.0697 28 H4 6.6591 -0.8331 1.9442 H 1 <0> 0.1159 29 H5 5.3582 -0.9166 0.7321 H 1 <0> 0.0699 30 H6 3.9041 0.5634 0.5627 H 1 <0> 0.1605 31 H7 4.4793 -0.8820 6.9004 H 1 <0> 0.0786 32 H8 5.3723 -2.3832 6.5556 H 1 <0> 0.1282 33 H9 4.3431 -2.5911 4.3835 H 1 <0> 0.1220 34 H10 4.9154 -0.9145 4.5249 H 1 <0> 0.1363 35 H11 -2.1594 0.1409 2.3503 H 1 <0> 0.1636 36 H12 -3.0969 0.4322 -0.0629 H 1 <0> 0.1976 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 2 35 21 35 1 36 22 23 1 37 22 36 1 38 23 24 1 39 24 25 1 40 24 26 1 @MOLECULE ZINC01576201 28 27 0 0 0 SMALL USER_CHARGES 4-amino-5-(1-carboxyethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 -3.9109 3.3460 4.5071 C.3 1 <0> -0.1421 2 C2 -3.6995 4.4981 3.5228 C.3 1 <0> 0.0927 3 H1 -3.1681 5.3088 4.0210 H 1 <0> 0.0950 4 C3 -5.0367 4.9968 3.0385 C.2 1 <0> 0.4625 5 O1 -5.3040 4.9620 1.8607 O.co2 1 <0> -0.6322 6 N1 -2.9116 4.0266 2.3812 N.am 1 <0> -0.6673 7 C4 -1.5658 4.0110 2.4518 C.2 1 <0> 0.4993 8 O2 -1.0070 4.3871 3.4604 O.2 1 <0> -0.5517 9 C5 -0.7552 3.5260 1.2775 C.3 1 <0> 0.0108 10 H2 -1.2033 3.8884 0.3523 H 1 <0> 0.1583 11 C6 -0.7345 1.9962 1.2691 C.3 1 <0> -0.1207 12 C7 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1710 13 C8 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4576 14 O3 -0.5042 -0.6201 0.9098 O.co2 1 <0> -0.6276 15 H3 -4.4424 2.5352 4.0088 H 1 <0> 0.0551 16 H4 -2.9438 2.9853 4.8573 H 1 <0> 0.0506 17 H5 -4.4972 3.6967 5.3565 H 1 <0> 0.0778 18 H6 -3.3585 3.7258 1.5746 H 1 <0> 0.4145 19 H7 -1.7571 1.6189 1.2768 H 1 <0> 0.1165 20 H8 -0.2073 1.6351 2.1522 H 1 <0> 0.0950 21 H9 1.0042 1.8801 0.0026 H 1 <0> 0.0598 22 H10 -0.5455 1.8639 -0.8728 H 1 <0> 0.0828 23 H11 0.6378 5.0410 1.3308 H 1 <0> 0.4338 24 H12 1.0562 3.7115 2.2381 H 1 <0> 0.4398 25 O4 -5.9306 5.4796 3.9157 O.co2 1 <0> -0.7443 26 O5 0.5827 -0.6618 -1.0138 O.co2 1 <0> -0.7602 27 N2 0.6291 4.0230 1.3674 N.4 1 <0> -0.6260 28 H13 1.1719 3.6548 0.5774 H 1 <0> 0.4410 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 25 1 10 6 7 am 11 6 18 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 11 1 16 9 27 1 17 11 12 1 18 11 19 1 19 11 20 1 20 12 13 1 21 12 21 1 22 12 22 1 23 13 14 2 24 13 26 1 25 23 27 1 26 24 27 1 27 27 28 1 @MOLECULE ZINC17327106 36 38 0 0 0 SMALL USER_CHARGES 2-amino-9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0483 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5545 3 C2 0.0224 -0.6826 1.1706 C.2 1 <0> 0.5927 4 O1 0.0248 -0.0910 2.2366 O.2 1 <0> -0.5115 5 C3 0.0412 -2.0964 1.1262 C.2 1 <0> -0.1536 6 C4 0.0380 -2.7274 -0.1231 C.2 1 <0> 0.3292 7 N2 0.0173 -1.9888 -1.2387 N.2 1 <0> -0.5810 8 C5 -0.0056 -0.6758 -1.1840 C.2 1 <0> 0.6605 9 N3 -0.0325 0.0395 -2.3547 N.pl3 1 <0> -0.8428 10 N4 0.0587 -4.0720 0.1308 N.pl3 1 <0> -0.4609 11 C6 0.0737 -4.2333 1.4860 C.2 1 <0> 0.2169 12 N5 0.0634 -3.0701 2.0686 N.2 1 <0> -0.4207 13 C7 0.0642 -5.1425 -0.8692 C.3 1 <0> 0.3195 14 H1 0.7173 -4.7776 -1.6756 H 1 <0> 0.1227 15 C8 -1.3836 -5.5133 -1.2799 C.3 1 <0> 0.0975 16 H2 -2.1584 -5.3503 -0.5163 H 1 <0> 0.0943 17 C9 -1.2154 -6.9732 -1.7725 C.3 1 <0> 0.0673 18 H3 -1.2517 -7.0981 -2.8648 H 1 <0> 0.0941 19 C10 0.0992 -7.4443 -1.1208 C.3 1 <0> 0.0541 20 H4 0.8812 -7.6698 -1.8608 H 1 <0> 0.0940 21 O2 0.5808 -6.3656 -0.3019 O.3 1 <0> -0.3486 22 C11 -0.1589 -8.6794 -0.2554 C.3 1 <0> 0.0920 23 O3 1.0812 -9.1666 0.2612 O.3 1 <0> -0.5960 24 O4 -2.3092 -7.7808 -1.3326 O.3 1 <0> -0.5920 25 O5 -1.8477 -4.6665 -2.3332 O.3 1 <0> -0.5784 26 H5 -0.0079 1.8219 1.0491 H 1 <0> 0.1107 27 H6 -0.9282 1.8179 -0.4936 H 1 <0> 0.0816 28 H7 0.8678 1.8424 -0.5191 H 1 <0> 0.0820 29 H8 -0.0391 -0.4866 -3.3207 H 1 <0> 0.4533 30 H9 -0.0475 1.1391 -2.3272 H 1 <0> 0.4376 31 H10 0.0918 -5.1840 1.9980 H 1 <0> 0.2198 32 H11 -0.8233 -8.4102 0.5789 H 1 <0> 0.0617 33 H12 -0.6347 -9.4615 -0.8652 H 1 <0> 0.0576 34 H13 1.0958 -10.0549 0.9098 H 1 <0> 0.4158 35 H14 -2.3461 -8.8480 -1.5968 H 1 <0> 0.4159 36 H15 -2.8607 -4.8002 -2.7405 H 1 <0> 0.4206 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 10 1 13 7 8 2 14 8 9 1 15 9 29 1 16 9 30 1 17 10 11 1 18 10 13 1 19 11 12 2 20 11 31 1 21 13 14 1 22 13 21 1 23 13 15 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC04073375 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0964 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0978 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0891 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.1021 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0641 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0849 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0903 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0566 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0655 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2783 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.0919 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3620 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.7437 14 P1 3.0587 -2.5826 0.2875 P.3 1 <0> 2.1191 15 O3 3.7227 -1.2274 0.7083 O.2 1 <0> -1.1724 16 O4 3.4045 -3.6845 1.3461 O.3 1 <0> -1.1863 17 O5 3.6030 -3.0173 -1.1157 O.3 1 <0> -1.1661 18 O6 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5527 19 O7 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5755 20 O8 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5534 21 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5413 22 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0603 23 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0423 24 H8 -0.2092 -4.2863 2.0604 H 1 <0> 0.3857 25 H9 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3858 26 H10 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3788 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3646 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 16 1 23 14 17 1 24 18 24 1 25 19 25 1 26 20 26 1 27 21 27 1 @MOLECULE ZINC02560377 19 19 0 0 0 SMALL USER_CHARGES (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol @ATOM 1 C1 0.0406 1.9511 -2.4516 C.3 1 <0> -0.1227 2 C2 -0.7375 1.5829 -1.2147 C.2 1 <0> -0.1344 3 C3 -2.0610 1.6981 -1.2058 C.2 1 <0> -0.1390 4 C4 -2.8175 1.3404 0.0049 C.2 1 <0> -0.0896 5 C5 -2.1956 1.2792 1.1774 C.2 1 <0> -0.2081 6 C6 -0.7244 1.5769 1.2681 C.3 1 <0> 0.1462 7 H1 -0.3078 1.0714 2.1394 H 1 <0> 0.0707 8 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1462 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0803 10 O1 1.3286 1.5787 -0.0021 O.3 1 <0> -0.5454 11 O2 -0.5327 2.9865 1.4026 O.3 1 <0> -0.5427 12 H3 0.1422 1.0745 -3.0914 H 1 <0> 0.0717 13 H4 -0.4874 2.7365 -2.9926 H 1 <0> 0.0703 14 H5 1.0297 2.3088 -2.1656 H 1 <0> 0.0730 15 H6 -2.5800 2.0532 -2.0838 H 1 <0> 0.1218 16 H7 -3.8745 1.1282 -0.0595 H 1 <0> 0.1227 17 H8 -2.7482 1.0151 2.0670 H 1 <0> 0.1253 18 H9 1.8427 1.3039 -0.7736 H 1 <0> 0.3775 19 H10 -0.9578 3.3686 2.1826 H 1 <0> 0.3762 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 16 1 11 5 6 1 12 5 17 1 13 6 7 1 14 6 8 1 15 6 11 1 16 8 9 1 17 8 10 1 18 10 18 1 19 11 19 1 @MOLECULE ZINC12496212 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0101 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> -0.0327 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5667 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4214 5 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.1940 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4933 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.1129 8 C5 1.7687 3.7148 1.4201 C.2 1 <0> 0.3503 9 O1 2.7893 4.1918 1.8551 O.2 1 <0> -0.4577 10 H2 -0.8984 1.9597 0.0252 H 1 <0> 0.1745 11 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.2114 12 H4 2.7127 3.2696 -0.4414 H 1 <0> 0.0933 13 H5 1.0229 3.8122 -0.5771 H 1 <0> 0.1245 14 H6 0.8915 3.6529 2.0469 H 1 <0> 0.1040 @BOND 1 1 6 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 11 1 10 7 8 1 11 7 12 1 12 7 13 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC05575803 12 11 0 0 0 SMALL USER_CHARGES ethoxyphosphonic acid @ATOM 1 C1 2.8685 0.9055 3.6278 C.3 1 <0> -0.1474 2 C2 1.8781 1.5122 2.6317 C.3 1 <0> 0.1213 3 O1 2.2685 1.1664 1.3013 O.3 1 <0> -0.7643 4 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1346 5 O2 1.3138 3.1113 0.0062 O.2 1 <0> -1.1681 6 H1 2.8729 -0.1792 3.5208 H 1 <0> 0.0511 7 H2 3.8673 1.2943 3.4296 H 1 <0> 0.0506 8 H3 2.5707 1.1692 4.6426 H 1 <0> 0.0470 9 H4 1.8736 2.5969 2.7388 H 1 <0> 0.0311 10 H5 0.8793 1.1234 2.8299 H 1 <0> 0.0303 11 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -1.2035 12 O4 2.2434 1.1806 -1.3277 O.3 1 <0> -1.1827 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 4 5 2 10 4 11 1 11 4 12 1 @MOLECULE ZINC33979243 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0855 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2765 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1912 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5241 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7037 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5503 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6584 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4259 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5591 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5249 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2995 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1090 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1917 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0820 15 H3 -4.3288 -4.8293 -1.0057 H 1 <0> 0.0820 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0846 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.0996 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3459 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1464 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7665 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2818 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.1159 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1301 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0910 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.2110 26 O8 -7.7184 3.5945 -1.2551 O.2 1 <0> -1.1919 27 O9 -9.8183 2.5684 -0.2146 O.3 1 <0> -1.2042 28 O10 -7.9515 3.4622 1.2892 O.3 1 <0> -1.2036 29 O11 -4.4295 -3.7527 -2.7802 O.3 1 <0> -0.5367 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0741 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0775 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0743 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1967 34 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0940 35 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1001 36 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0609 37 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0700 38 H13 -4.0427 -4.4207 -3.3627 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 29 38 1 @MOLECULE ZINC01532838 22 21 0 0 0 SMALL USER_CHARGES 4-acetoxy-2-amino-butanoic acid @ATOM 1 C1 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1491 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4633 3 O1 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.5139 4 O2 -0.0161 1.3381 0.0094 O.3 1 <0> -0.3492 5 C3 1.2685 2.0148 0.0008 C.3 1 <0> 0.0559 6 C4 1.0475 3.5287 0.0110 C.3 1 <0> -0.1322 7 C5 2.4011 4.2418 0.0019 C.3 1 <0> -0.0116 8 H1 2.9892 3.8942 -0.8474 H 1 <0> 0.1431 9 C6 2.1848 5.7289 -0.1119 C.2 1 <0> 0.4583 10 O3 2.2457 6.4254 0.8735 O.co2 1 <0> -0.6117 11 H2 -1.6146 -0.9557 -1.0154 H 1 <0> 0.1094 12 H3 -1.1445 -1.7285 0.5176 H 1 <0> 0.1060 13 H4 -2.0553 -0.1993 0.5345 H 1 <0> 0.0971 14 H5 1.8379 1.7248 0.8838 H 1 <0> 0.0605 15 H6 1.8209 1.7343 -0.8960 H 1 <0> 0.0842 16 H7 0.4781 3.8188 -0.8720 H 1 <0> 0.1255 17 H8 0.4951 3.8092 0.9078 H 1 <0> 0.0970 18 H9 4.0425 4.3521 1.2398 H 1 <0> 0.4368 19 H10 2.5940 4.2583 2.0515 H 1 <0> 0.4365 20 O4 1.9244 6.2796 -1.3080 O.co2 1 <0> -0.6967 21 N1 3.1200 3.9202 1.2474 N.4 1 <0> -0.6293 22 H11 3.2275 2.9018 1.3216 H 1 <0> 0.4200 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 14 1 10 5 15 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 1 15 7 9 1 16 7 21 1 17 9 10 2 18 9 20 1 19 18 21 1 20 19 21 1 21 21 22 1 @MOLECULE ZINC33979244 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0768 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2839 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1898 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5247 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6924 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5111 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6600 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4277 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5605 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5305 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2965 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1236 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1924 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0819 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.0875 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0943 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1060 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3397 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.1353 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.7644 21 P1 -4.8739 -5.8925 4.0148 P.3 1 <0> 2.2836 22 O5 -5.8906 -4.7364 4.1444 O.2 1 <0> -1.1175 23 O6 -5.6241 -7.2047 3.6951 O.3 1 <0> -1.1313 24 O7 -4.0698 -6.0578 5.3999 O.3 1 <0> -1.0914 25 P2 -4.5049 -6.0805 6.9498 P.3 1 <0> 2.2121 26 O8 -5.6124 -5.0004 7.1972 O.2 1 <0> -1.1927 27 O9 -5.0663 -7.4970 7.3139 O.3 1 <0> -1.2043 28 O10 -3.2593 -5.7661 7.8465 O.3 1 <0> -1.2043 29 O11 -4.8147 -4.3825 -0.9248 O.3 1 <0> -0.5392 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0756 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0644 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0694 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1794 34 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0915 35 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1005 36 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0608 37 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0595 38 H13 -5.1053 -4.1579 -1.8193 H 1 <0> 0.3721 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 29 38 1 @MOLECULE ZINC33979245 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0853 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2767 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1903 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5252 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7032 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5490 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6585 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4259 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5591 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5251 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3016 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1103 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1879 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0773 15 H3 -4.3334 -3.7773 -2.4560 H 1 <0> 0.0907 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0885 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1017 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3462 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1367 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7592 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2792 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.1142 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1280 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0898 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.2103 26 O8 -7.7184 3.5945 -1.2551 O.2 1 <0> -1.1915 27 O9 -9.8183 2.5684 -0.2146 O.3 1 <0> -1.2036 28 O10 -7.9515 3.4622 1.2892 O.3 1 <0> -1.2029 29 O11 -4.4235 -5.1300 -0.8812 O.3 1 <0> -0.5521 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0741 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0772 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0742 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1967 34 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0916 35 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1033 36 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0587 37 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0675 38 H13 -4.0363 -5.8900 -1.3369 H 1 <0> 0.3771 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 29 38 1 @MOLECULE ZINC01532843 30 29 0 0 0 SMALL USER_CHARGES 8-amino-7-oxo-nonanoic acid @ATOM 1 C1 -1.8273 0.6370 -4.1327 C.3 1 <0> -0.1823 2 C2 -0.5801 1.4710 -3.8332 C.3 1 <0> -0.0024 3 H1 -0.8184 2.4422 -3.8425 H 1 <0> 0.1467 4 C3 -0.0473 1.1066 -2.4714 C.2 1 <0> 0.3459 5 O1 0.9449 0.4252 -2.3737 O.2 1 <0> -0.4211 6 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1540 7 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1155 8 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1211 9 C7 0.0111 1.0724 2.5063 C.3 1 <0> -0.0996 10 C8 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1590 11 C9 0.0239 1.0666 4.9860 C.2 1 <0> 0.4548 12 O2 1.0145 0.3860 4.8621 O.co2 1 <0> -0.6425 13 H2 -2.5886 0.8381 -3.3790 H 1 <0> 0.1170 14 H3 -2.2127 0.9005 -5.1177 H 1 <0> 0.0967 15 H4 -1.5692 -0.4219 -4.1150 H 1 <0> 0.0887 16 H5 -1.6909 1.2466 -1.2244 H 1 <0> 0.1021 17 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.1139 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0727 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0722 20 H9 -0.7436 2.6691 1.2728 H 1 <0> 0.0614 21 H10 -1.7514 1.2020 1.2746 H 1 <0> 0.0614 22 H11 0.0259 -0.0175 2.5003 H 1 <0> 0.0613 23 H12 1.0337 1.4497 2.4986 H 1 <0> 0.0612 24 H13 -0.7198 2.6557 3.7711 H 1 <0> 0.0625 25 H14 -1.7276 1.1885 3.7729 H 1 <0> 0.0626 26 H15 1.2554 1.7861 -4.7107 H 1 <0> 0.4421 27 H16 0.7023 0.2241 -4.8524 H 1 <0> 0.4424 28 O3 -0.4274 1.3780 6.2112 O.co2 1 <0> -0.7731 29 N1 0.4330 1.2064 -4.8699 N.4 1 <0> -0.6389 30 H17 0.0392 1.4295 -5.7915 H 1 <0> 0.4438 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 24 1 24 10 25 1 25 11 12 2 26 11 28 1 27 26 29 1 28 27 29 1 29 29 30 1 @MOLECULE ZINC01532844 30 29 0 0 0 SMALL USER_CHARGES 8-amino-7-oxo-nonanoic acid @ATOM 1 C1 -1.6590 2.4144 -1.3976 C.3 1 <0> -0.1794 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> -0.0010 3 H1 -1.2647 2.7289 0.6289 H 1 <0> 0.1457 4 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3434 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4200 6 C4 1.2804 1.9746 0.0004 C.3 1 <0> -0.1548 7 C5 2.4566 0.9963 -0.0160 C.3 1 <0> -0.1156 8 C6 3.7711 1.7792 -0.0244 C.3 1 <0> -0.1211 9 C7 4.9474 0.8009 -0.0409 C.3 1 <0> -0.0995 10 C8 6.2618 1.5839 -0.0492 C.3 1 <0> -0.1590 11 C9 7.4204 0.6203 -0.0655 C.2 1 <0> 0.4548 12 O2 7.2157 -0.5705 -0.0699 O.co2 1 <0> -0.6425 13 H2 -2.6103 2.9465 -1.3902 H 1 <0> 0.0968 14 H3 -0.8722 3.0817 -1.7492 H 1 <0> 0.1169 15 H4 -1.7294 1.5536 -2.0625 H 1 <0> 0.0885 16 H5 1.3177 2.5545 -0.8134 H 1 <0> 0.1022 17 H6 1.3381 2.5972 0.8933 H 1 <0> 0.1139 18 H7 2.4159 0.3641 0.8710 H 1 <0> 0.0721 19 H8 2.3989 0.3737 -0.9089 H 1 <0> 0.0727 20 H9 3.8118 2.4114 -0.9114 H 1 <0> 0.0614 21 H10 3.8288 2.4018 0.8684 H 1 <0> 0.0613 22 H11 4.9066 0.1688 0.8461 H 1 <0> 0.0611 23 H12 4.8896 0.1783 -0.9337 H 1 <0> 0.0613 24 H13 6.3026 2.2161 -0.9363 H 1 <0> 0.0626 25 H14 6.3195 2.2065 0.8436 H 1 <0> 0.0625 26 H15 -3.2825 1.5100 0.5087 H 1 <0> 0.4420 27 H16 -2.4322 0.2028 -0.0693 H 1 <0> 0.4427 28 O3 8.6797 1.0849 -0.0750 O.co2 1 <0> -0.7731 29 N1 -2.3815 1.0349 0.5161 N.4 1 <0> -0.6401 30 H17 -2.1585 0.7545 1.4783 H 1 <0> 0.4441 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 24 1 24 10 25 1 25 11 12 2 26 11 28 1 27 26 29 1 28 27 29 1 29 29 30 1 @MOLECULE ZINC03814410 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1354 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0590 3 C3 -1.4063 -0.5323 0.1774 C.3 1 <0> -0.1024 4 C4 -1.9755 0.0796 1.4717 C.3 1 <0> -0.1140 5 C5 -1.0848 -0.2522 2.6600 C.3 1 <0> -0.0420 6 H1 -1.0807 -1.3349 2.7859 H 1 <0> 0.0789 7 C6 -1.5998 0.3600 3.9307 C.ar 1 <0> -0.0632 8 C7 -2.9732 0.4767 4.0948 C.ar 1 <0> -0.1114 9 C8 -3.5013 1.0233 5.2463 C.ar 1 <0> -0.1329 10 C9 -2.6534 1.4593 6.2518 C.ar 1 <0> 0.0777 11 C10 -1.2793 1.3468 6.0881 C.ar 1 <0> 0.0766 12 C11 -0.7484 0.8010 4.9223 C.ar 1 <0> -0.0832 13 C12 0.7514 0.7375 4.8010 C.3 1 <0> -0.0739 14 C13 1.1787 -0.1833 3.6588 C.3 1 <0> -0.1141 15 C14 0.3617 0.2024 2.4252 C.3 1 <0> -0.0752 16 H2 0.3891 1.2817 2.2751 H 1 <0> 0.0870 17 C15 0.8604 -0.5199 1.1906 C.3 1 <0> -0.0824 18 H3 0.7388 -1.5961 1.3134 H 1 <0> 0.0777 19 C16 2.2767 -0.1706 0.7202 C.3 1 <0> -0.1119 20 C17 2.2488 -0.5548 -0.7844 C.3 1 <0> -0.1567 21 C18 0.7638 -0.4984 -1.2222 C.3 1 <0> 0.1105 22 H4 0.4161 -1.4912 -1.5079 H 1 <0> 0.0572 23 O1 0.6020 0.4157 -2.3086 O.3 1 <0> -0.5597 24 O2 -0.4453 1.7731 7.0741 O.3 1 <0> -0.4851 25 O3 -3.1644 1.9949 7.3926 O.3 1 <0> -0.4881 26 H5 1.0033 1.9032 -0.0253 H 1 <0> 0.0544 27 H6 -0.5698 1.8864 -0.8581 H 1 <0> 0.0612 28 H7 -0.5043 1.8775 0.9207 H 1 <0> 0.0596 29 H8 -2.0208 -0.2365 -0.6729 H 1 <0> 0.0689 30 H9 -1.3861 -1.6190 0.2599 H 1 <0> 0.0636 31 H10 -2.0370 1.1622 1.3603 H 1 <0> 0.0715 32 H11 -2.9741 -0.3197 1.6488 H 1 <0> 0.0668 33 H12 -3.6354 0.1363 3.3126 H 1 <0> 0.1312 34 H13 -4.5714 1.1114 5.3633 H 1 <0> 0.1326 35 H14 1.1369 1.7398 4.6144 H 1 <0> 0.0794 36 H15 1.1694 0.3640 5.7358 H 1 <0> 0.0734 37 H16 2.2411 -0.0486 3.4559 H 1 <0> 0.0727 38 H17 0.9843 -1.2208 3.9307 H 1 <0> 0.0659 39 H18 2.4719 0.8948 0.8425 H 1 <0> 0.0715 40 H19 3.0181 -0.7634 1.2558 H 1 <0> 0.0668 41 H20 2.8368 0.1573 -1.3634 H 1 <0> 0.0728 42 H21 2.6410 -1.5627 -0.9205 H 1 <0> 0.0670 43 H22 1.0651 0.1530 -3.1159 H 1 <0> 0.3751 44 H23 -0.2263 1.0929 7.7255 H 1 <0> 0.3843 45 H24 -3.3345 1.3466 8.0896 H 1 <0> 0.3863 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 34 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 24 1 27 12 13 1 28 13 14 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 23 1 46 23 43 1 47 24 44 1 48 25 45 1 @MOLECULE ZINC33979246 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0768 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2829 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1887 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5243 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6909 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5059 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6599 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4280 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5604 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5303 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2932 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1237 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1959 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0836 15 H3 -4.4905 -4.4788 -0.9021 H 1 <0> 0.0878 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0917 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1064 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3357 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.1280 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.7584 21 P1 -4.8739 -5.8925 4.0148 P.3 1 <0> 2.2815 22 O5 -5.8906 -4.7364 4.1444 O.2 1 <0> -1.1168 23 O6 -5.6241 -7.2047 3.6951 O.3 1 <0> -1.1292 24 O7 -4.0698 -6.0578 5.3999 O.3 1 <0> -1.0905 25 P2 -4.5049 -6.0805 6.9498 P.3 1 <0> 2.2115 26 O8 -5.6124 -5.0004 7.1972 O.2 1 <0> -1.1925 27 O9 -5.0663 -7.4971 7.3139 O.3 1 <0> -1.2038 28 O10 -3.2593 -5.7661 7.8465 O.3 1 <0> -1.2037 29 O11 -3.2342 -5.9795 -1.6118 O.3 1 <0> -0.5418 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0757 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0645 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0695 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1797 34 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0907 35 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1027 36 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0528 37 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0631 38 H13 -3.4084 -5.8725 -2.5570 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 29 38 1 @MOLECULE ZINC04095539 27 27 0 0 0 SMALL USER_CHARGES [2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.1631 -2.0066 -3.0560 C.3 1 <0> 0.0889 2 C2 -0.0391 -1.7041 -1.5699 C.3 1 <0> 0.0456 3 H1 0.3173 -2.5333 -0.9587 H 1 <0> 0.0936 4 C3 -1.5308 -1.4075 -1.2713 C.3 1 <0> 0.0438 5 H2 -1.9858 -0.8436 -2.0856 H 1 <0> 0.0866 6 C4 -1.4398 -0.5477 0.0129 C.3 1 <0> 0.0997 7 H3 -1.6089 -1.1629 0.8966 H 1 <0> 0.0943 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2891 9 O1 0.6283 -0.4778 -1.2020 O.3 1 <0> -0.3540 10 C6 0.7620 -0.5206 1.2254 C.3 1 <0> 0.1027 11 O2 2.0993 -0.0173 1.2029 O.3 1 <0> -0.7477 12 P1 3.1845 -0.3600 2.3417 P.3 1 <0> 2.1328 13 O3 3.3093 -1.8284 2.4782 O.2 1 <0> -1.1641 14 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5278 15 O5 -2.3801 0.5273 -0.0342 O.3 1 <0> -0.5264 16 O6 -2.2525 -2.6162 -1.0257 O.3 1 <0> -0.5511 17 O7 1.5210 -2.3894 -3.2837 O.3 1 <0> -0.5518 18 H4 -0.4985 -2.8197 -3.3546 H 1 <0> 0.0536 19 H5 -0.0668 -1.1170 -3.6424 H 1 <0> 0.0538 20 H6 0.2619 -0.1828 2.1331 H 1 <0> 0.0536 21 H7 0.7836 -1.6102 1.2063 H 1 <0> 0.0441 22 H8 0.8606 1.8301 0.0037 H 1 <0> 0.3957 23 H9 -3.3041 0.2422 -0.0296 H 1 <0> 0.3694 24 H10 -2.3363 -3.1886 -1.8005 H 1 <0> 0.3781 25 H11 1.7217 -2.5963 -4.2067 H 1 <0> 0.3733 26 O8 4.6103 0.2638 1.9295 O.3 1 <0> -1.1770 27 O9 2.7080 0.2708 3.7443 O.3 1 <0> -1.1991 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 12 1 21 12 13 2 22 12 26 1 23 12 27 1 24 14 22 1 25 15 23 1 26 16 24 1 27 17 25 1 @MOLECULE ZINC01530389 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.8781 1.5122 2.6317 C.3 1 <0> 0.1467 2 C2 2.8685 0.9055 3.6278 C.3 1 <0> 0.0834 3 H1 2.9620 -0.1687 3.4683 H 1 <0> 0.0912 4 C3 2.4304 1.2049 5.0841 C.3 1 <0> 0.0436 5 H2 1.7267 0.4529 5.4410 H 1 <0> 0.0853 6 C4 3.7750 1.1171 5.8499 C.3 1 <0> 0.0654 7 H3 3.8842 0.1383 6.3169 H 1 <0> 0.0902 8 C5 4.8460 1.3173 4.7602 C.3 1 <0> 0.2750 9 O1 4.1562 1.5495 3.5206 O.3 1 <0> -0.3341 10 C6 5.7215 2.5245 5.1023 C.3 1 <0> 0.0787 11 O2 6.7005 2.7086 4.0778 O.3 1 <0> -0.5644 12 O3 5.6557 0.1447 4.6534 O.3 1 <0> -0.5688 13 O4 3.8617 2.1511 6.8324 O.3 1 <0> -0.5451 14 O5 1.8702 2.5154 5.1889 O.3 1 <0> -0.5227 15 O6 2.2685 1.1664 1.3013 O.3 1 <0> -0.7565 16 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1368 17 O7 1.3138 3.1113 0.0062 O.2 1 <0> -1.1656 18 H4 1.8736 2.5969 2.7388 H 1 <0> 0.0536 19 H5 0.8793 1.1234 2.8299 H 1 <0> 0.0472 20 H6 5.0988 3.4162 5.1743 H 1 <0> 0.0685 21 H7 6.2212 2.3524 6.0556 H 1 <0> 0.0594 22 H8 7.2922 3.4583 4.2293 H 1 <0> 0.3768 23 H9 6.3435 0.2020 3.9761 H 1 <0> 0.3951 24 H10 3.2101 2.0744 7.5428 H 1 <0> 0.3789 25 H11 1.5811 2.7493 6.0815 H 1 <0> 0.3660 26 O8 -0.0110 0.9628 0.0073 O.3 1 <0> -1.2033 27 O9 2.2434 1.1806 -1.3277 O.3 1 <0> -1.1812 @BOND 1 1 2 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 20 1 19 10 21 1 20 11 22 1 21 12 23 1 22 13 24 1 23 14 25 1 24 15 16 1 25 16 17 2 26 16 26 1 27 16 27 1 @MOLECULE ZINC04095540 26 26 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxyphosphonic acid @ATOM 1 C1 1.1301 3.5315 3.5574 C.3 1 <0> -0.1430 2 C2 0.5965 3.3357 2.1369 C.3 1 <0> 0.0559 3 H1 -0.3169 2.7418 2.1704 H 1 <0> 0.0807 4 C3 0.2957 4.7005 1.5119 C.3 1 <0> 0.0931 5 H2 -0.4839 5.2005 2.0867 H 1 <0> 0.0667 6 C4 -0.1808 4.4994 0.0701 C.3 1 <0> 0.1268 7 H3 -1.1124 3.9335 0.0695 H 1 <0> 0.0896 8 C5 0.8902 3.7275 -0.7069 C.3 1 <0> 0.0591 9 H4 1.8060 4.3171 -0.7484 H 1 <0> 0.0724 10 C6 1.1680 2.4003 0.0038 C.3 1 <0> 0.2826 11 H5 1.9598 1.8656 -0.5208 H 1 <0> 0.0881 12 O1 1.5770 2.6580 1.3486 O.3 1 <0> -0.3711 13 O2 -0.0198 1.6058 0.0109 O.3 1 <0> -0.7497 14 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.1283 15 O3 0.8199 -0.4926 1.1347 O.2 1 <0> -1.1569 16 O4 0.4256 3.4707 -2.0336 O.3 1 <0> -0.5572 17 O5 -0.3938 5.7715 -0.5449 O.3 1 <0> -0.5643 18 O6 1.4802 5.4998 1.5176 O.3 1 <0> -0.5491 19 H6 2.0433 4.1257 3.5238 H 1 <0> 0.0579 20 H7 0.3822 4.0484 4.1585 H 1 <0> 0.0636 21 H8 1.3452 2.5597 4.0018 H 1 <0> 0.0751 22 H9 1.0529 2.9798 -2.5819 H 1 <0> 0.3840 23 H10 -0.6972 5.7194 -1.4615 H 1 <0> 0.3787 24 H11 1.8399 5.6637 2.4001 H 1 <0> 0.3669 25 O7 -1.5013 -0.5620 0.1457 O.3 1 <0> -1.1792 26 O8 0.6376 -0.5246 -1.3826 O.3 1 <0> -1.1990 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 25 1 23 14 26 1 24 16 22 1 25 17 23 1 26 18 24 1 @MOLECULE ZINC00080797 21 21 0 0 0 SMALL USER_CHARGES 3-phenoxypropanoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1711 2 C2 -1.2199 1.7496 0.0174 C.ar 1 <0> -0.0803 3 C3 -1.2413 3.1308 0.0307 C.ar 1 <0> -0.2102 4 C4 -0.0501 3.8419 0.0227 C.ar 1 <0> 0.1403 5 C5 1.1599 3.1635 0.0075 C.ar 1 <0> -0.1617 6 C6 1.1760 1.7822 0.0004 C.ar 1 <0> -0.0850 7 O1 -0.0685 5.2008 0.0293 O.3 1 <0> -0.3214 8 C7 -1.3504 5.8322 0.0450 C.3 1 <0> 0.0778 9 C8 -1.1705 7.3515 0.0503 C.3 1 <0> -0.1570 10 C9 -2.5224 8.0173 0.0669 C.2 1 <0> 0.4674 11 O2 -3.5266 7.3456 0.0737 O.co2 1 <0> -0.6402 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1185 13 H2 -2.1470 1.1956 0.0184 H 1 <0> 0.1217 14 H3 -2.1846 3.6567 0.0422 H 1 <0> 0.1333 15 H4 2.0886 3.7149 0.0009 H 1 <0> 0.1275 16 H5 2.1177 1.2536 -0.0114 H 1 <0> 0.1240 17 H6 -1.9122 5.5359 -0.8409 H 1 <0> 0.0643 18 H7 -1.8945 5.5275 0.9390 H 1 <0> 0.0643 19 H8 -0.6088 7.6478 0.9362 H 1 <0> 0.0760 20 H9 -0.6264 7.6562 -0.8437 H 1 <0> 0.0760 21 O3 -2.6108 9.3567 0.0741 O.co2 1 <0> -0.7642 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 8 9 1 15 8 17 1 16 8 18 1 17 9 10 1 18 9 19 1 19 9 20 1 20 10 11 2 21 10 21 1 @MOLECULE ZINC00014360 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0793 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -1.1235 3 S1 0.7421 -0.8289 1.2326 S.o2 1 <0> 2.6084 4 O1 0.5924 -2.2002 0.8914 O.2 1 <0> -0.9468 5 O2 2.0334 -0.2448 1.3355 O.2 1 <0> -0.9510 6 C2 -0.2382 -0.4417 2.7090 C.3 1 <0> -0.5828 7 C3 0.3516 -1.1474 3.9028 C.ar 1 <0> -0.1049 8 C4 -0.0784 -2.4267 4.2282 C.ar 1 <0> -0.0826 9 C5 0.4473 -3.0893 5.3155 C.ar 1 <0> -0.1137 10 C6 1.4193 -2.4726 6.0968 C.ar 1 <0> 0.1042 11 C7 1.8519 -1.1765 5.7625 C.ar 1 <0> -0.0991 12 C8 1.3091 -0.5253 4.6530 C.ar 1 <0> -0.0640 13 C9 2.8614 -0.8166 6.7612 C.2 1 <0> -0.2000 14 C10 2.9754 -1.8603 7.5977 C.2 1 <0> 0.0879 15 N2 2.1214 -2.8591 7.2163 N.pl3 1 <0> -0.5851 16 H1 2.0253 -3.7124 7.6673 H 1 <0> 0.4255 17 C11 3.6270 0.4793 6.8351 C.3 1 <0> -0.0627 18 C12 2.7992 1.5182 7.5943 C.3 1 <0> -0.0095 19 N3 3.5455 2.7814 7.6664 N.4 1 <0> -0.3881 20 C13 3.7116 3.3299 6.3138 C.3 1 <0> -0.0545 21 C14 2.8051 3.7410 8.4964 C.3 1 <0> -0.0469 22 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0693 23 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0876 24 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0574 25 H5 -0.4183 -0.4908 -0.7241 H 1 <0> 0.4222 26 H6 -0.2266 0.6346 2.8808 H 1 <0> 0.1378 27 H7 -1.2653 -0.7750 2.5608 H 1 <0> 0.1453 28 H8 -0.8329 -2.9072 3.6230 H 1 <0> 0.1399 29 H9 0.1057 -4.0841 5.5609 H 1 <0> 0.1340 30 H10 1.6421 0.4681 4.3911 H 1 <0> 0.1262 31 H11 3.6421 -1.9048 8.4461 H 1 <0> 0.1761 32 H12 4.5701 0.3149 7.3563 H 1 <0> 0.0931 33 H13 3.8275 0.8410 5.8266 H 1 <0> 0.0945 34 H14 1.8561 1.6826 7.0732 H 1 <0> 0.1293 35 H15 2.5988 1.1565 8.6029 H 1 <0> 0.1303 36 H16 4.2654 4.2672 6.3673 H 1 <0> 0.1245 37 H17 4.2611 2.6179 5.6980 H 1 <0> 0.1265 38 H18 2.7316 3.5116 5.8726 H 1 <0> 0.1219 39 H19 2.6818 3.3340 9.5001 H 1 <0> 0.1225 40 H20 3.3588 4.6783 8.5499 H 1 <0> 0.1241 41 H21 1.8251 3.9226 8.0552 H 1 <0> 0.1209 42 H22 4.4527 2.6132 8.0749 H 1 <0> 0.4266 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 3 4 2 8 3 5 2 9 3 6 1 10 6 7 1 11 6 26 1 12 6 27 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 28 1 17 9 10 ar 18 9 29 1 19 10 15 1 20 10 11 ar 21 11 12 ar 22 11 13 1 23 12 30 1 24 13 14 2 25 13 17 1 26 14 15 1 27 14 31 1 28 15 16 1 29 17 18 1 30 17 32 1 31 17 33 1 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 21 1 37 19 42 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @MOLECULE ZINC01733926 19 19 0 0 0 SMALL USER_CHARGES N-benzylformamide @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1117 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1212 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1019 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.1116 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1019 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1212 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> 0.1542 8 N1 -0.0903 5.8428 -1.3473 N.am 1 <0> -0.7345 9 C8 -0.1107 7.1691 -1.5862 C.2 1 <0> 0.4901 10 O1 -0.1125 7.9521 -0.6601 O.2 1 <0> -0.5541 11 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1243 12 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1250 13 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1239 14 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1240 15 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1250 16 H6 -0.9604 5.6955 0.5554 H 1 <0> 0.0764 17 H7 0.8193 5.7197 0.5385 H 1 <0> 0.0764 18 H8 -0.0888 5.2165 -2.0880 H 1 <0> 0.4037 19 H9 -0.1253 7.5345 -2.6024 H 1 <0> 0.1352 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 am 17 8 18 1 18 9 10 2 19 9 19 1 @MOLECULE ZINC01532853 24 23 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-methyl-5-phosphonooxy-pentanoic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1485 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1516 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1463 4 C4 -2.1868 0.0597 1.2050 C.3 1 <0> 0.1367 5 O1 -3.5275 -0.4349 1.2151 O.3 1 <0> -0.7700 6 P1 -4.6076 -0.0178 2.3338 P.3 1 <0> 2.1449 7 O2 -4.7222 1.4569 2.3832 O.2 1 <0> -1.1720 8 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1826 9 C6 2.1320 0.0241 -1.2675 C.2 1 <0> 0.4669 10 O3 2.5264 0.7192 -0.3613 O.co2 1 <0> -0.6145 11 O4 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5404 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0915 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0487 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0565 15 H4 -1.9334 -0.2470 -0.9122 H 1 <0> 0.0631 16 H5 -1.4190 -1.6203 0.0965 H 1 <0> 0.0570 17 H6 -1.6868 -0.2270 2.1301 H 1 <0> 0.0363 18 H7 -2.2011 1.1464 1.1214 H 1 <0> 0.0349 19 H8 0.7330 -1.5874 -1.2628 H 1 <0> 0.0607 20 H9 0.1910 -0.1364 -2.1398 H 1 <0> 0.0675 21 H10 0.7451 -1.4412 1.2202 H 1 <0> 0.3560 22 O5 -6.0386 -0.6552 1.9622 O.3 1 <0> -1.1906 23 O6 -4.1319 -0.5675 3.7703 O.3 1 <0> -1.2075 24 O7 2.9532 -0.2834 -2.2838 O.co2 1 <0> -0.7996 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 8 1 7 2 11 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 6 7 2 16 6 22 1 17 6 23 1 18 8 9 1 19 8 19 1 20 8 20 1 21 9 10 2 22 9 24 1 23 11 21 1 @MOLECULE ZINC06930964 47 48 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.1069 2.9682 5.6936 C.3 1 <0> -0.1485 2 C2 1.3153 3.5390 4.2895 C.3 1 <0> 0.0669 3 H1 2.2766 3.2040 3.8998 H 1 <0> 0.0631 4 C3 1.2944 5.0686 4.3519 C.3 1 <0> 0.0872 5 H2 2.1197 5.4191 4.9717 H 1 <0> 0.0669 6 C4 1.4432 5.6317 2.9352 C.3 1 <0> 0.1176 7 H3 2.4108 5.3401 2.5266 H 1 <0> 0.0786 8 C5 0.3230 5.0705 2.0540 C.3 1 <0> 0.0712 9 H4 0.4535 5.4223 1.0306 H 1 <0> 0.0659 10 C6 0.3812 3.5409 2.0805 C.3 1 <0> 0.2278 11 H5 1.3302 3.2059 1.6618 H 1 <0> 0.0637 12 O1 0.2681 3.0844 3.4300 O.3 1 <0> -0.3799 13 O2 -0.6956 3.0095 1.3058 O.3 1 <0> -0.3010 14 C7 -0.5989 1.6046 1.0630 C.3 1 <0> 0.0853 15 H6 0.0268 1.1441 1.8276 H 1 <0> 0.0897 16 C8 0.0200 1.3651 -0.3175 C.3 1 <0> 0.0925 17 H7 0.1396 0.2944 -0.4827 H 1 <0> 0.0817 18 C9 -0.9050 1.9489 -1.3899 C.3 1 <0> 0.0520 19 H8 -0.4975 1.7353 -2.3780 H 1 <0> 0.0698 20 C10 -2.2912 1.3126 -1.2583 C.3 1 <0> 0.0689 21 H9 -2.2168 0.2395 -1.4344 H 1 <0> 0.0733 22 O3 -2.7981 1.5459 0.0573 O.3 1 <0> -0.3691 23 C11 -1.9990 0.9816 1.0989 C.3 1 <0> 0.2615 24 H10 -1.9207 -0.0959 0.9539 H 1 <0> 0.0639 25 O4 -2.6070 1.2492 2.3641 O.3 1 <0> -0.3425 26 C12 -3.8189 0.5268 2.5910 C.3 1 <0> 0.0283 27 C13 -3.2377 1.9341 -2.2874 C.3 1 <0> 0.0823 28 O5 -4.4972 1.2606 -2.2439 O.3 1 <0> -0.5624 29 O6 -1.0098 3.3629 -1.2119 O.3 1 <0> -0.5213 30 O7 1.2958 2.0050 -0.3869 O.3 1 <0> -0.5453 31 O8 -0.9421 5.5090 2.5533 O.3 1 <0> -0.5172 32 O9 1.3513 7.0572 2.9753 O.3 1 <0> -0.5379 33 O10 0.0557 5.5067 4.9136 O.3 1 <0> -0.5161 34 H11 1.1208 1.8792 5.6488 H 1 <0> 0.0705 35 H12 1.9058 3.3151 6.3491 H 1 <0> 0.0747 36 H13 0.1458 3.3036 6.0833 H 1 <0> 0.0708 37 H14 -4.2177 0.7851 3.5720 H 1 <0> 0.0915 38 H15 -4.5467 0.7878 1.8227 H 1 <0> 0.0539 39 H16 -3.6168 -0.5436 2.5513 H 1 <0> 0.0405 40 H17 -3.3820 2.9897 -2.0573 H 1 <0> 0.0612 41 H18 -2.8068 1.8350 -3.2837 H 1 <0> 0.0634 42 H19 -5.1482 1.6031 -2.8717 H 1 <0> 0.3846 43 H20 -1.5817 3.7993 -1.8581 H 1 <0> 0.3702 44 H21 1.7446 1.8964 -1.2366 H 1 <0> 0.3825 45 H22 -1.6988 5.1863 2.0451 H 1 <0> 0.3764 46 H23 1.4372 7.4813 2.1105 H 1 <0> 0.3770 47 H24 -0.1060 5.1828 5.8102 H 1 <0> 0.3659 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 33 1 11 6 7 1 12 6 8 1 13 6 32 1 14 8 9 1 15 8 10 1 16 8 31 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 18 20 1 29 18 29 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 23 24 1 35 23 25 1 36 25 26 1 37 26 37 1 38 26 38 1 39 26 39 1 40 27 28 1 41 27 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 47 32 46 1 48 33 47 1 @MOLECULE ZINC01532854 18 17 0 0 0 SMALL USER_CHARGES 5-amino-2-oxo-pentanoic acid @ATOM 1 C1 -0.7931 3.0563 -1.0777 C.3 1 <0> -0.1484 2 C2 -1.6095 3.6001 -2.2519 C.3 1 <0> -0.1541 3 C3 -1.6072 5.1065 -2.2105 C.2 1 <0> 0.3243 4 O1 -1.0137 5.6856 -1.3323 O.2 1 <0> -0.4450 5 C4 -2.3374 5.8819 -3.2534 C.2 1 <0> 0.4240 6 O2 -2.9333 5.3005 -4.1351 O.co2 1 <0> -0.6061 7 C5 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0042 8 H1 -1.2348 3.3947 -0.1405 H 1 <0> 0.0902 9 H2 0.2319 3.4201 -1.1486 H 1 <0> 0.0900 10 H3 -1.2042 3.2897 -3.1118 H 1 <0> 0.0954 11 H4 -2.6346 3.2362 -2.1811 H 1 <0> 0.1066 12 H5 -0.3538 1.1885 -2.0571 H 1 <0> 0.1355 13 H6 -1.8205 1.1631 -1.0490 H 1 <0> 0.1329 14 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4360 15 H8 0.9253 1.3792 0.0006 H 1 <0> 0.4363 16 O3 -2.3353 7.2273 -3.2164 O.co2 1 <0> -0.7063 17 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6457 18 H9 -0.4761 1.3157 0.8986 H 1 <0> 0.4386 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 5 6 2 11 5 16 1 12 7 12 1 13 7 13 1 14 7 17 1 15 14 17 1 16 15 17 1 17 17 18 1 @MOLECULE ZINC01532855 23 22 0 0 0 SMALL USER_CHARGES (2,3,4-trihydroxy-5-oxo-pentoxy)phosphonic acid @ATOM 1 C1 2.0636 1.1140 1.2377 C.3 1 <0> 0.1082 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0783 3 H1 1.1856 2.6471 0.0050 H 1 <0> 0.1096 4 C3 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0454 5 H2 2.9933 1.6528 -1.3129 H 1 <0> 0.1243 6 C4 1.2036 1.4640 -2.4970 C.3 1 <0> 0.0274 7 H3 1.1083 2.4564 -2.5749 H 1 <0> 0.1230 8 C5 1.8879 0.9269 -3.7276 C.2 1 <0> 0.3256 9 O1 1.3258 0.1185 -4.4268 O.2 1 <0> -0.4559 10 O2 -0.0900 0.8695 -2.3735 O.3 1 <0> -0.5198 11 O3 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5495 12 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5295 13 O5 1.4222 1.6193 2.4104 O.3 1 <0> -0.7524 14 P1 1.9704 1.3415 3.8984 P.3 1 <0> 2.1342 15 O6 2.1051 -0.1171 4.1102 O.2 1 <0> -1.1662 16 H4 2.0879 0.0250 1.2775 H 1 <0> 0.0418 17 H5 3.0822 1.4985 1.1863 H 1 <0> 0.0388 18 H6 2.8810 1.2650 -3.9843 H 1 <0> 0.0998 19 H7 -0.0740 -0.0940 -2.2936 H 1 <0> 0.3705 20 H8 1.4676 -0.8129 -1.1657 H 1 <0> 0.3713 21 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3573 22 O7 3.4068 2.0453 4.0813 O.3 1 <0> -1.2021 23 O8 0.9356 1.9464 4.9733 O.3 1 <0> -1.1801 @BOND 1 1 2 1 2 1 13 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 18 1 16 10 19 1 17 11 20 1 18 12 21 1 19 13 14 1 20 14 15 2 21 14 22 1 22 14 23 1 @MOLECULE ZINC03606137 23 22 0 0 0 SMALL USER_CHARGES (2,3,4-trihydroxy-5-oxo-pentoxy)phosphonic acid @ATOM 1 C1 1.2625 1.5752 -2.5002 C.3 1 <0> 0.1056 2 C2 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0811 3 H1 2.1405 0.0421 -1.2675 H 1 <0> 0.1079 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0488 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1178 6 C4 2.0636 1.1140 1.2377 C.3 1 <0> 0.0277 7 H3 2.9393 1.5956 1.2741 H 1 <0> 0.1274 8 C5 1.2635 1.4323 2.4744 C.2 1 <0> 0.3265 9 O1 0.9277 0.5449 3.2214 O.2 1 <0> -0.4556 10 O2 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5347 11 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5472 12 O4 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5435 13 O5 1.9039 1.0698 -3.6729 O.3 1 <0> -0.7518 14 P1 1.3557 1.3477 -5.1610 P.3 1 <0> 2.1338 15 O6 -0.0561 0.9138 -5.2556 O.2 1 <0> -1.1662 16 H4 0.2439 1.1907 -2.4488 H 1 <0> 0.0492 17 H5 1.2382 2.6642 -2.5400 H 1 <0> 0.0341 18 H6 0.9904 2.4542 2.6927 H 1 <0> 0.1011 19 H7 1.4895 -0.8253 1.1328 H 1 <0> 0.3751 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3768 21 H9 3.3240 2.6932 -1.2645 H 1 <0> 0.3675 22 O7 1.4563 2.9216 -5.4848 O.3 1 <0> -1.2015 23 O8 2.2427 0.5237 -6.2222 O.3 1 <0> -1.1799 @BOND 1 1 2 1 2 1 13 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 18 1 16 10 19 1 17 11 20 1 18 12 21 1 19 13 14 1 20 14 15 2 21 14 22 1 22 14 23 1 @MOLECULE ZINC00014036 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3930 0.0097 C.ar 1 <0> -0.1036 2 C2 1.1683 2.0985 0.0022 C.ar 1 <0> -0.1276 3 C3 2.3804 1.4246 -0.0130 C.ar 1 <0> 0.0834 4 C4 2.4072 0.0312 -0.0208 C.ar 1 <0> 0.0827 5 C5 1.2242 -0.6828 -0.0138 C.ar 1 <0> -0.1171 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0509 7 C7 -1.2626 -0.7600 0.0105 C.2 1 <0> -0.0980 8 C8 -2.4354 -0.1063 0.0257 C.2 1 <0> -0.1063 9 C9 -3.7005 -0.8625 0.0342 C.ar 1 <0> -0.0228 10 C10 -3.6821 -2.2592 0.0323 C.ar 1 <0> -0.1495 11 C11 -4.8732 -2.9651 0.0408 C.ar 1 <0> 0.1269 12 C12 -6.0840 -2.2872 0.0507 C.ar 1 <0> -0.1720 13 C13 -6.1077 -0.8997 0.0521 C.ar 1 <0> 0.1262 14 C14 -4.9219 -0.1848 0.0499 C.ar 1 <0> -0.1427 15 O1 -7.2966 -0.2415 0.0613 O.3 1 <0> -0.4957 16 O2 -4.8566 -4.3240 0.0391 O.3 1 <0> -0.4957 17 O3 3.5978 -0.6258 -0.0357 O.3 1 <0> -0.4869 18 O4 3.5454 2.1251 -0.0208 O.3 1 <0> -0.4875 19 H1 -0.9593 1.9204 0.0260 H 1 <0> 0.1342 20 H2 1.1524 3.1784 0.0078 H 1 <0> 0.1368 21 H3 1.2437 -1.7626 -0.0205 H 1 <0> 0.1370 22 H4 -1.2463 -1.8399 0.0046 H 1 <0> 0.1270 23 H5 -2.4517 0.9735 0.0316 H 1 <0> 0.1287 24 H6 -2.7402 -2.7877 0.0240 H 1 <0> 0.1353 25 H7 -7.0110 -2.8413 0.0570 H 1 <0> 0.1365 26 H8 -4.9412 0.8950 0.0559 H 1 <0> 0.1354 27 H9 -7.6343 -0.0518 0.9474 H 1 <0> 0.3943 28 H10 -4.8448 -4.7183 0.9219 H 1 <0> 0.3942 29 H11 3.9506 -0.8205 0.8434 H 1 <0> 0.3888 30 H12 3.8911 2.3233 0.8603 H 1 <0> 0.3889 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 16 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 15 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @MOLECULE ZINC49538597 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7386 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0179 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1401 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4929 5 O1 -2.0764 -0.7331 -0.8600 O.co2 1 <0> -0.6825 6 O2 -1.8723 -0.7419 1.2418 O.co2 1 <0> -0.6505 7 N1 0.5820 -0.4790 -1.2614 N.4 1 <0> -0.6156 8 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.2488 9 O3 2.4753 1.5448 1.1800 O.2 1 <0> -1.0821 10 O4 2.3752 1.7646 -1.3314 O.3 1 <0> -1.0940 11 O5 1.6730 3.7605 0.1386 O.3 1 <0> -0.8957 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0900 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1131 14 H4 1.5242 -0.1293 -1.3514 H 1 <0> 0.4305 15 H5 0.5957 -1.4879 -1.2669 H 1 <0> 0.4196 16 H6 2.5511 4.1655 0.1390 H 1 <0> 0.4172 17 H7 0.0244 -0.1459 -2.0336 H 1 <0> 0.4246 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 14 1 11 7 15 1 12 7 17 1 13 8 9 2 14 8 10 1 15 8 11 1 16 11 16 1 @MOLECULE ZINC49538598 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7376 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0175 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1368 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4941 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.6494 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.6872 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6155 8 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.2559 9 O3 2.4753 1.5448 1.1800 O.2 1 <0> -1.0926 10 O4 2.3752 1.7646 -1.3314 O.3 1 <0> -1.0810 11 O5 1.6730 3.7605 0.1386 O.3 1 <0> -0.8956 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1186 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0853 14 H4 0.6196 -1.5013 1.2434 H 1 <0> 0.4189 15 H5 1.5497 -0.1437 1.3247 H 1 <0> 0.4298 16 H6 2.5511 4.1655 0.1390 H 1 <0> 0.4177 17 H7 0.0633 -0.1678 2.0352 H 1 <0> 0.4194 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 14 1 11 7 15 1 12 7 17 1 13 8 9 2 14 8 10 1 15 8 11 1 16 11 16 1 @MOLECULE ZINC01532858 27 26 0 0 0 SMALL USER_CHARGES 2-amino-4-(3-carboxypropanoyloxy)butanoic acid @ATOM 1 C1 1.0475 3.5287 0.0110 C.3 1 <0> -0.1322 2 C2 1.2685 2.0148 0.0008 C.3 1 <0> 0.0540 3 O1 -0.0161 1.3381 0.0094 O.3 1 <0> -0.3509 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4646 5 O2 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.5126 6 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0930 7 C5 -0.9927 -2.2755 -0.0007 C.3 1 <0> -0.1467 8 C6 -2.2874 -3.0467 0.0075 C.2 1 <0> 0.4615 9 O3 -3.3418 -2.4569 0.0208 O.co2 1 <0> -0.6396 10 C7 2.4011 4.2418 0.0019 C.3 1 <0> -0.0109 11 H1 2.9892 3.8942 -0.8474 H 1 <0> 0.1423 12 C8 2.1848 5.7289 -0.1119 C.2 1 <0> 0.4604 13 O4 2.2457 6.4254 0.8735 O.co2 1 <0> -0.6155 14 H2 0.4781 3.8188 -0.8720 H 1 <0> 0.1247 15 H3 0.4951 3.8092 0.9078 H 1 <0> 0.0961 16 H4 1.8379 1.7248 0.8838 H 1 <0> 0.0566 17 H5 1.8209 1.7343 -0.8960 H 1 <0> 0.0806 18 H6 -1.8592 -0.5245 0.9070 H 1 <0> 0.1083 19 H7 -1.8762 -0.5150 -0.8728 H 1 <0> 0.1095 20 H8 -0.4261 -2.5263 -0.8975 H 1 <0> 0.0737 21 H9 -0.4091 -2.5358 0.8824 H 1 <0> 0.0727 22 H10 4.0425 4.3521 1.2398 H 1 <0> 0.4338 23 H11 2.5940 4.2583 2.0515 H 1 <0> 0.4360 24 O5 -2.2692 -4.3889 0.0002 O.co2 1 <0> -0.7670 25 O6 1.9244 6.2796 -1.3080 O.co2 1 <0> -0.6995 26 N1 3.1200 3.9202 1.2474 N.4 1 <0> -0.6290 27 H12 3.2275 2.9018 1.3216 H 1 <0> 0.4222 @BOND 1 1 2 1 2 1 10 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 18 1 13 6 19 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 9 2 18 8 24 1 19 10 11 1 20 10 12 1 21 10 26 1 22 12 13 2 23 12 25 1 24 22 26 1 25 23 26 1 26 26 27 1 @MOLECULE ZINC00014007 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1862 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0236 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1852 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5024 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0455 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0865 7 H1 -3.4743 -1.7319 -1.0509 H 1 <0> 0.1346 8 C6 -4.1475 -0.3621 -2.5712 C.3 1 <0> 0.0299 9 O1 -5.4460 -0.9578 -2.6037 O.3 1 <0> -0.3024 10 C7 -6.1735 -0.7901 -3.7393 C.ar 1 <0> 0.1187 11 C8 -5.6460 -0.0719 -4.8027 C.ar 1 <0> -0.2056 12 C9 -6.3873 0.0968 -5.9561 C.ar 1 <0> -0.0648 13 C10 -7.6541 -0.4490 -6.0512 C.ar 1 <0> -0.0945 14 C11 -8.1822 -1.1649 -4.9927 C.ar 1 <0> -0.0622 15 C12 -7.4425 -1.3416 -3.8394 C.ar 1 <0> -0.1405 16 C13 -8.4607 -0.2631 -7.3105 C.3 1 <0> -0.1040 17 C14 -8.1748 -1.3960 -8.2621 C.2 1 <0> 0.5163 18 O2 -7.3929 -2.2686 -7.9487 O.2 1 <0> -0.5367 19 N2 -8.7879 -1.4396 -9.4616 N.am 1 <0> -0.8562 20 O3 -4.2221 -0.0137 -0.1809 O.3 1 <0> -0.5427 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1078 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0796 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0834 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1397 25 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 26 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0831 27 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1081 28 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4305 29 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1407 30 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1461 31 H12 -4.2389 0.7159 -2.7039 H 1 <0> 0.0763 32 H13 -3.5374 -0.7766 -3.3737 H 1 <0> 0.0811 33 H14 -4.6569 0.3553 -4.7286 H 1 <0> 0.1239 34 H15 -5.9771 0.6558 -6.7841 H 1 <0> 0.1261 35 H16 -9.1721 -1.5900 -5.0693 H 1 <0> 0.1327 36 H17 -7.8537 -1.9046 -3.0146 H 1 <0> 0.1341 37 H18 -9.5225 -0.2548 -7.0640 H 1 <0> 0.1075 38 H19 -8.1893 0.6827 -7.7795 H 1 <0> 0.1060 39 H20 -9.4132 -0.7418 -9.7123 H 1 <0> 0.4035 40 H21 -8.6038 -2.1689 -10.0741 H 1 <0> 0.4045 41 H22 -4.2734 0.9478 -0.2701 H 1 <0> 0.3898 42 H23 -1.8730 -0.1212 0.7986 H 1 <0> 0.4317 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 42 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 2 39 17 19 am 40 19 39 1 41 19 40 1 42 20 41 1 @MOLECULE ZINC00006787 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3936 0.0097 C.ar 1 <0> -0.0880 2 C2 1.1682 2.0965 0.0022 C.ar 1 <0> -0.1444 3 C3 2.3804 1.4185 -0.0131 C.ar 1 <0> 0.1088 4 C4 2.4043 0.0297 -0.0212 C.ar 1 <0> -0.1437 5 C5 1.2244 -0.6820 -0.0142 C.ar 1 <0> -0.0943 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0701 7 C7 -1.2624 -0.7604 0.0105 C.2 1 <0> -0.0946 8 C8 -1.2417 -2.1029 0.0031 C.2 1 <0> -0.1125 9 C9 -2.5067 -2.8595 0.0116 C.ar 1 <0> -0.0208 10 C10 -3.7282 -2.1821 0.0216 C.ar 1 <0> -0.1505 11 C11 -4.9138 -2.8974 0.0296 C.ar 1 <0> 0.1270 12 C12 -4.8898 -4.2848 0.0277 C.ar 1 <0> -0.1731 13 C13 -3.6788 -4.9623 0.0183 C.ar 1 <0> 0.1263 14 C14 -2.4878 -4.2561 0.0039 C.ar 1 <0> -0.1438 15 O1 -3.6617 -6.3213 0.0174 O.3 1 <0> -0.4960 16 O2 -6.1029 -2.2395 0.0398 O.3 1 <0> -0.4960 17 O3 3.5463 2.1158 -0.0204 O.3 1 <0> -0.4996 18 H1 -0.9588 1.9217 0.0260 H 1 <0> 0.1307 19 H2 1.1546 3.1764 0.0077 H 1 <0> 0.1317 20 H3 3.3492 -0.4932 -0.0334 H 1 <0> 0.1314 21 H4 1.2440 -1.7618 -0.0209 H 1 <0> 0.1307 22 H5 -2.2059 -0.2349 0.0227 H 1 <0> 0.1259 23 H6 -0.2983 -2.6284 -0.0091 H 1 <0> 0.1276 24 H7 -3.7479 -1.1023 0.0234 H 1 <0> 0.1351 25 H8 -5.8166 -4.8392 0.0340 H 1 <0> 0.1362 26 H9 -1.5459 -4.7843 -0.0083 H 1 <0> 0.1350 27 H10 -3.6634 -6.7141 -0.8663 H 1 <0> 0.3942 28 H11 -6.4539 -2.0477 -0.8406 H 1 <0> 0.3942 29 H12 3.8923 2.3129 0.8608 H 1 <0> 0.3928 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 16 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 15 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE ZINC04095550 56 59 0 0 0 SMALL USER_CHARGES 11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -2.4367 3.3167 -1.5182 C.3 1 <0> -0.1488 2 C2 -1.4964 2.9760 -0.3604 C.3 1 <0> -0.0256 3 C3 -0.1486 3.5587 -0.7077 C.3 1 <0> -0.1058 4 C4 1.0033 2.7582 -0.1008 C.3 1 <0> -0.1609 5 C5 0.8496 1.3185 -0.5536 C.2 1 <0> 0.3889 6 O1 1.7589 0.7098 -1.0778 O.2 1 <0> -0.4567 7 C6 -0.4650 0.7043 -0.3208 C.2 1 <0> -0.2439 8 C7 -1.5366 1.4864 -0.2211 C.2 1 <0> -0.0214 9 C8 -2.8765 0.8503 0.1101 C.3 1 <0> -0.0965 10 C9 -3.4383 1.5557 1.3499 C.3 1 <0> -0.1121 11 C10 -3.5083 3.0630 1.1039 C.3 1 <0> -0.0830 12 H1 -4.1178 3.2622 0.2225 H 1 <0> 0.0984 13 C11 -2.0922 3.6239 0.8908 C.3 1 <0> -0.0587 14 H2 -1.4736 3.3759 1.7533 H 1 <0> 0.0822 15 C12 -2.1072 5.1399 0.7211 C.3 1 <0> 0.1119 16 H3 -1.0804 5.5020 0.6691 H 1 <0> 0.0610 17 C13 -2.8254 5.8352 1.8888 C.3 1 <0> -0.1330 18 C14 -4.2295 5.2658 1.9541 C.3 1 <0> -0.0381 19 C15 -4.0976 3.7616 2.3153 C.3 1 <0> -0.0806 20 H4 -3.4481 3.6324 3.1811 H 1 <0> 0.0827 21 C16 -5.5399 3.3798 2.6674 C.3 1 <0> -0.1151 22 C17 -6.0357 4.6055 3.4819 C.3 1 <0> -0.1177 23 C18 -5.1562 5.8041 3.0470 C.3 1 <0> -0.1205 24 H5 -4.6079 6.1513 3.8078 H 1 <0> 0.0849 25 C19 -6.0191 6.9189 2.5144 C.2 1 <0> 0.3767 26 O2 -7.0926 6.6685 2.0211 O.2 1 <0> -0.4337 27 C20 -5.5425 8.3461 2.5974 C.3 1 <0> 0.0454 28 O3 -6.5287 9.2113 2.0310 O.3 1 <0> -0.5547 29 C21 -4.9152 5.4142 0.5944 C.3 1 <0> 0.0525 30 O4 -4.8931 6.7866 0.1971 O.3 1 <0> -0.5729 31 O5 -2.7768 5.4659 -0.4985 O.3 1 <0> -0.5443 32 H6 -2.2672 2.6215 -2.3405 H 1 <0> 0.0400 33 H7 -3.4706 3.2369 -1.1822 H 1 <0> 0.0653 34 H8 -2.2423 4.3343 -1.8568 H 1 <0> 0.0945 35 H9 -0.1005 4.5829 -0.3378 H 1 <0> 0.0849 36 H10 -0.0376 3.5709 -1.7920 H 1 <0> 0.0722 37 H11 0.9627 2.8194 0.8965 H 1 <0> 0.0884 38 H12 1.9560 3.1561 -0.4502 H 1 <0> 0.0901 39 H13 -0.5606 -0.3682 -0.2363 H 1 <0> 0.1351 40 H14 -2.7409 -0.2110 0.3184 H 1 <0> 0.0780 41 H15 -3.5600 0.9784 -0.7294 H 1 <0> 0.0828 42 H16 -2.7902 1.3579 2.2038 H 1 <0> 0.0663 43 H17 -4.4382 1.1763 1.5604 H 1 <0> 0.0735 44 H18 -2.8685 6.9097 1.7111 H 1 <0> 0.0775 45 H19 -2.2995 5.6342 2.8221 H 1 <0> 0.0736 46 H20 -6.1359 3.2504 1.7640 H 1 <0> 0.0706 47 H21 -5.5619 2.4751 3.2750 H 1 <0> 0.0720 48 H22 -7.0824 4.8074 3.2542 H 1 <0> 0.0802 49 H23 -5.9146 4.4193 4.5491 H 1 <0> 0.0709 50 H24 -5.3933 8.5925 3.5550 H 1 <0> 0.0600 51 H25 -4.6082 8.4498 2.0457 H 1 <0> 0.0831 52 H26 -6.2883 10.1478 2.0505 H 1 <0> 0.3813 53 H27 -4.3876 4.8130 -0.1460 H 1 <0> 0.1073 54 H28 -5.9481 5.0742 0.6694 H 1 <0> 0.0381 55 H29 -5.3117 6.9553 -0.6581 H 1 <0> 0.3805 56 H30 -2.8274 6.4148 -0.6779 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 39 1 18 8 9 1 19 9 10 1 20 9 40 1 21 9 41 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 44 1 35 17 45 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 46 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 50 1 53 27 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 55 1 59 31 56 1 @MOLECULE ZINC01532864 15 14 0 0 0 SMALL USER_CHARGES 2-hydroxy-4-oxo-pentanedioic acid @ATOM 1 C1 0.6331 3.6345 -1.2919 C.3 1 <0> -0.1694 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0724 3 H1 0.6681 3.4756 0.8562 H 1 <0> 0.0986 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4435 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6400 6 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5515 7 C4 0.5790 5.1394 -1.2326 C.2 1 <0> 0.3222 8 O3 0.9804 5.7200 -0.2525 O.2 1 <0> -0.4383 9 C5 0.0300 5.9113 -2.3835 C.2 1 <0> 0.4311 10 O4 -0.3730 5.3284 -3.3676 O.co2 1 <0> -0.6136 11 H2 1.2005 3.3516 -2.0652 H 1 <0> 0.0816 12 H3 -0.3749 3.2393 -1.4172 H 1 <0> 0.1073 13 H4 3.1600 3.2138 -0.6105 H 1 <0> 0.3627 14 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7689 15 O6 -0.0184 7.2553 -2.3306 O.co2 1 <0> -0.7376 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 14 1 10 6 13 1 11 7 8 2 12 7 9 1 13 9 10 2 14 9 15 1 @MOLECULE ZINC01532865 15 14 0 0 0 SMALL USER_CHARGES 2-hydroxy-4-oxo-pentanedioic acid @ATOM 1 C1 -1.4832 2.7279 -1.2835 C.3 1 <0> -0.1665 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0727 3 H1 -1.3548 2.6270 0.8646 H 1 <0> 0.0984 4 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4433 5 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6398 6 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5515 7 C4 -2.7385 3.5594 -1.2223 C.2 1 <0> 0.3221 8 O3 -3.4382 3.5252 -0.2384 O.2 1 <0> -0.4380 9 C5 -3.1167 4.4241 -2.3761 C.2 1 <0> 0.4312 10 O4 -2.4142 4.4584 -3.3640 O.co2 1 <0> -0.6135 11 H2 -0.6921 3.3272 -1.4058 H 1 <0> 0.0963 12 H3 -1.5470 2.0347 -2.1222 H 1 <0> 0.0888 13 H4 -2.4388 0.3563 -0.5840 H 1 <0> 0.3628 14 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7688 15 O6 -4.2378 5.1667 -2.3214 O.co2 1 <0> -0.7375 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 14 1 10 6 13 1 11 7 8 2 12 7 9 1 13 9 10 2 14 9 15 1 @MOLECULE ZINC02562219 30 30 0 0 0 SMALL USER_CHARGES N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 0.1957 4.1065 3.5717 C.3 1 <0> -0.1734 2 C2 0.9904 3.6808 2.3641 C.2 1 <0> 0.5122 3 O1 2.1862 3.5010 2.4577 O.2 1 <0> -0.5450 4 N1 0.3724 3.4999 1.1802 N.am 1 <0> -0.7116 5 C3 1.1450 3.0861 0.0063 C.3 1 <0> 0.1444 6 H1 2.1339 3.5434 0.0401 H 1 <0> 0.1235 7 C4 0.4189 3.5305 -1.2671 C.3 1 <0> 0.1102 8 H2 -0.5881 3.1133 -1.2772 H 1 <0> 0.0854 9 C5 1.1951 3.0252 -2.4871 C.3 1 <0> 0.0501 10 H3 0.6570 3.2895 -3.3975 H 1 <0> 0.0764 11 C6 1.3345 1.5032 -2.3989 C.3 1 <0> 0.0580 12 H4 0.3455 1.0455 -2.4233 H 1 <0> 0.0853 13 O2 1.9902 1.1562 -1.1775 O.3 1 <0> -0.3692 14 C7 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2507 15 H5 1.8400 1.2432 0.8814 H 1 <0> 0.1121 16 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5763 17 C8 2.1604 0.9967 -3.5831 C.3 1 <0> 0.0796 18 O4 2.1935 -0.4318 -3.5645 O.3 1 <0> -0.5621 19 O5 2.4928 3.6231 -2.5088 O.3 1 <0> -0.5405 20 O6 0.3456 4.9572 -1.3045 O.3 1 <0> -0.5452 21 H6 -0.5689 3.3596 3.7852 H 1 <0> 0.0893 22 H7 0.8611 4.2008 4.4298 H 1 <0> 0.0940 23 H8 -0.2800 5.0670 3.3735 H 1 <0> 0.0897 24 H9 -0.5839 3.6437 1.1053 H 1 <0> 0.4055 25 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3897 26 H11 1.7075 1.3375 -4.5142 H 1 <0> 0.0639 27 H12 3.1763 1.3847 -3.5099 H 1 <0> 0.0591 28 H13 2.7011 -0.8229 -4.2887 H 1 <0> 0.3847 29 H14 3.0422 3.3437 -3.2538 H 1 <0> 0.3779 30 H15 -0.0976 5.3078 -2.0892 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC00013246 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3941 0.0097 C.ar 1 <0> -0.0778 2 C2 1.1667 2.0988 0.0022 C.ar 1 <0> -0.1480 3 C3 2.3803 1.4243 -0.0135 C.ar 1 <0> 0.0645 4 C4 2.4071 0.0296 -0.0212 C.ar 1 <0> 0.0578 5 C5 1.2253 -0.6836 -0.0138 C.ar 1 <0> -0.0946 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1246 7 C7 -1.2618 -0.7594 0.0105 C.2 1 <0> 0.5201 8 O1 -2.3303 -0.1638 0.0243 O.co2 1 <0> -0.6838 9 O2 -1.2434 -1.9826 0.0038 O.co2 1 <0> -0.6840 10 O3 3.5977 -0.6275 -0.0366 O.3 1 <0> -0.4911 11 O4 3.5436 2.1239 -0.0217 O.3 1 <0> -0.4917 12 H1 -0.9593 1.9214 0.0260 H 1 <0> 0.1350 13 H2 1.1507 3.1787 0.0081 H 1 <0> 0.1257 14 H3 1.2447 -1.7634 -0.0205 H 1 <0> 0.1374 15 H4 3.9508 -0.8223 0.8423 H 1 <0> 0.3777 16 H5 3.8896 2.3221 0.8592 H 1 <0> 0.3773 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 15 1 16 11 16 1 @MOLECULE ZINC27641118 58 58 0 0 0 SMALL USER_CHARGES (Z)-7-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 1.2131 5.8285 -10.9385 C.3 1 <0> -0.1537 2 C2 1.2315 4.9283 -9.7015 C.3 1 <0> -0.1273 3 C3 2.6069 5.0047 -9.0356 C.3 1 <0> -0.1196 4 C4 2.6254 4.1045 -7.7986 C.3 1 <0> -0.1193 5 C5 4.0008 4.1810 -7.1328 C.3 1 <0> -0.1021 6 C6 4.0192 3.2808 -5.8958 C.3 1 <0> 0.1497 7 H1 3.6861 2.2593 -6.1313 H 1 <0> 0.0532 8 C7 5.4078 3.2599 -5.3104 C.2 1 <0> -0.2240 9 C8 5.5934 3.5776 -4.0531 C.2 1 <0> -0.1035 10 C9 6.9819 3.5566 -3.4678 C.3 1 <0> -0.0487 11 H2 7.6633 3.2716 -4.2829 H 1 <0> 0.0805 12 C10 7.3305 4.9417 -2.8848 C.3 1 <0> 0.1224 13 H3 7.8251 5.6230 -3.5928 H 1 <0> 0.0508 14 C11 8.1508 4.6220 -1.6105 C.3 1 <0> -0.1456 15 C12 7.4312 3.3722 -1.0454 C.3 1 <0> 0.1283 16 H4 8.0056 2.8091 -0.2951 H 1 <0> 0.0509 17 C13 7.0459 2.5587 -2.2982 C.3 1 <0> -0.1017 18 H5 7.7724 1.7570 -2.4968 H 1 <0> 0.0755 19 C14 5.6798 1.9002 -2.0958 C.3 1 <0> -0.1021 20 C15 5.7866 0.8389 -1.0312 C.2 1 <0> -0.1776 21 C16 4.9736 0.8572 -0.0042 C.2 1 <0> -0.1529 22 C17 3.8244 1.8315 0.0298 C.3 1 <0> -0.1125 23 C18 2.5238 1.0765 0.3112 C.3 1 <0> -0.0890 24 C19 1.3570 2.0656 0.3457 C.3 1 <0> -0.1584 25 C20 0.0760 1.3219 0.6230 C.2 1 <0> 0.4572 26 O1 0.0943 0.1236 0.7771 O.co2 1 <0> -0.6436 27 O2 -1.0862 1.9899 0.6931 O.co2 1 <0> -0.7783 28 O3 6.2620 3.7545 -0.3182 O.3 1 <0> -0.5949 29 O4 6.1400 5.6563 -2.5471 O.3 1 <0> -0.5791 30 O5 3.1006 3.7864 -4.9249 O.3 1 <0> -0.5914 31 H6 0.2243 5.7736 -11.4172 H 1 <0> 0.0524 32 H7 1.9833 5.4922 -11.6482 H 1 <0> 0.0517 33 H8 1.4185 6.8669 -10.6394 H 1 <0> 0.0530 34 H9 0.4613 5.2646 -8.9918 H 1 <0> 0.0629 35 H10 1.0261 3.8899 -10.0006 H 1 <0> 0.0603 36 H11 3.3771 4.6684 -9.7454 H 1 <0> 0.0574 37 H12 2.8123 6.0431 -8.7365 H 1 <0> 0.0601 38 H13 1.8552 4.4408 -7.0889 H 1 <0> 0.0724 39 H14 2.4200 3.0661 -8.0977 H 1 <0> 0.0580 40 H15 4.7709 3.8447 -7.8426 H 1 <0> 0.0701 41 H16 4.2062 5.2195 -6.8337 H 1 <0> 0.0690 42 H17 6.2655 2.9779 -5.9388 H 1 <0> 0.1061 43 H18 4.7358 3.8597 -3.4247 H 1 <0> 0.1281 44 H19 9.1961 4.4212 -1.8881 H 1 <0> 0.0831 45 H20 8.1122 5.4810 -0.9245 H 1 <0> 0.0775 46 H21 4.9489 2.6606 -1.7835 H 1 <0> 0.0978 47 H22 5.3506 1.4410 -3.0396 H 1 <0> 0.0714 48 H23 6.5472 0.0489 -1.1165 H 1 <0> 0.1064 49 H24 5.1297 0.1614 0.8334 H 1 <0> 0.1124 50 H25 3.9964 2.5738 0.8231 H 1 <0> 0.0715 51 H26 3.7486 2.3432 -0.9410 H 1 <0> 0.0787 52 H27 2.3518 0.3341 -0.4821 H 1 <0> 0.0611 53 H28 2.5995 0.5648 1.2820 H 1 <0> 0.0607 54 H29 1.5290 2.8080 1.1389 H 1 <0> 0.0630 55 H30 1.2812 2.5772 -0.6251 H 1 <0> 0.0637 56 H31 5.6307 2.9859 0.1516 H 1 <0> 0.4019 57 H32 6.2082 6.6664 -2.1169 H 1 <0> 0.3985 58 H33 2.9758 3.2673 -3.9632 H 1 <0> 0.4073 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 28 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 57 29 57 1 58 30 58 1 @MOLECULE ZINC19796190 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.3989 0.0097 C.ar 1 <0> 0.0273 2 C2 1.1771 2.0682 0.0019 C.ar 1 <0> -0.2458 3 C3 2.3672 1.3433 -0.0133 C.ar 1 <0> 0.4277 4 N1 2.3574 0.0171 -0.0204 N.ar 1 <0> -0.5501 5 C4 1.2315 -0.6652 -0.0133 C.ar 1 <0> 0.1923 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2606 7 C6 -1.2592 -0.7696 0.0104 C.2 1 <0> 0.5752 8 O1 -2.3252 -0.1849 0.0242 O.2 1 <0> -0.5453 9 N2 -1.2297 -2.1170 0.0029 N.am 1 <0> -0.8531 10 N3 3.5768 2.0171 -0.0217 N.pl3 1 <0> -0.8394 11 H1 -0.9524 1.9384 0.0260 H 1 <0> 0.1467 12 H2 1.1967 3.1480 0.0072 H 1 <0> 0.1392 13 H3 1.2592 -1.7448 -0.0197 H 1 <0> 0.1594 14 H4 -0.3793 -2.5835 -0.0080 H 1 <0> 0.3997 15 H5 -2.0589 -2.6203 0.0084 H 1 <0> 0.4064 16 H6 3.5918 2.9869 -0.0170 H 1 <0> 0.4125 17 H7 4.4092 1.5192 -0.0323 H 1 <0> 0.4079 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 5 6 ar 10 5 13 1 11 6 7 1 12 7 8 2 13 7 9 am 14 9 14 1 15 9 15 1 16 10 16 1 17 10 17 1 @MOLECULE ZINC06393492 80 83 0 0 0 SMALL USER_CHARGES 17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -2.5059 -0.4248 -7.7084 C.3 1 <0> -0.1557 2 C2 -1.0156 -0.7504 -7.8258 C.3 1 <0> -0.1225 3 C3 -0.6949 -1.9839 -6.9793 C.3 1 <0> -0.0820 4 H1 0.3741 -2.1910 -7.0294 H 1 <0> 0.0665 5 C4 -1.0963 -1.7235 -5.5260 C.3 1 <0> -0.1198 6 C5 -0.2272 -0.6041 -4.9495 C.3 1 <0> -0.1181 7 C6 -0.7060 -0.2627 -3.5370 C.3 1 <0> -0.0839 8 H2 -1.7681 -0.0190 -3.5624 H 1 <0> 0.0748 9 C7 -0.4804 -1.4646 -2.6176 C.3 1 <0> -0.1538 10 C8 0.0804 0.9385 -3.0084 C.3 1 <0> -0.0719 11 H3 1.1364 0.6856 -2.9133 H 1 <0> 0.0686 12 C9 -0.0996 2.1547 -3.9508 C.3 1 <0> -0.1200 13 C10 -0.6829 3.3009 -3.0800 C.3 1 <0> -0.1163 14 C11 -0.2354 2.9182 -1.6651 C.3 1 <0> -0.0824 15 H4 0.8245 3.1348 -1.5315 H 1 <0> 0.0724 16 C12 -0.4793 1.3854 -1.6615 C.3 1 <0> -0.0548 17 C13 0.2052 0.8284 -0.4277 C.3 1 <0> -0.1060 18 C14 -0.5161 1.4147 0.7959 C.3 1 <0> -0.1206 19 C15 -0.5017 2.9408 0.7837 C.3 1 <0> -0.0644 20 H5 0.5334 3.2656 0.8898 H 1 <0> 0.0632 21 C16 -1.0545 3.5079 -0.5311 C.3 1 <0> -0.0690 22 H6 -2.1048 3.2398 -0.6455 H 1 <0> 0.0820 23 C17 -0.8942 5.0322 -0.5231 C.3 1 <0> -0.0836 24 C18 -1.5215 5.5981 0.7249 C.2 1 <0> -0.1542 25 C19 -1.7106 4.9036 1.8083 C.2 1 <0> -0.1064 26 C20 -1.2933 3.4717 1.9672 C.3 1 <0> -0.0129 27 C21 -0.4708 3.3346 3.2516 C.3 1 <0> -0.1041 28 C22 -1.2805 3.8722 4.4331 C.3 1 <0> -0.1153 29 C23 -1.5270 5.3684 4.2318 C.3 1 <0> 0.1076 30 H7 -0.5731 5.8798 4.1026 H 1 <0> 0.0543 31 C24 -2.3924 5.5797 2.9860 C.3 1 <0> -0.1167 32 O1 -2.2007 5.8983 5.3753 O.3 1 <0> -0.5691 33 C25 -2.5558 2.6206 2.1175 C.3 1 <0> -0.1490 34 C26 -1.9796 1.0919 -1.5996 C.3 1 <0> -0.1511 35 C27 -1.4731 -3.1870 -7.5157 C.3 1 <0> -0.0938 36 C28 -1.0716 -3.4474 -8.9689 C.3 1 <0> -0.1505 37 C29 -1.1524 -4.4205 -6.6691 C.3 1 <0> -0.1504 38 H8 -3.0919 -1.3087 -7.9603 H 1 <0> 0.0561 39 H9 -2.7315 -0.1183 -6.6870 H 1 <0> 0.0561 40 H10 -2.7561 0.3846 -8.3942 H 1 <0> 0.0492 41 H11 -0.4294 0.0968 -7.4700 H 1 <0> 0.0616 42 H12 -0.7685 -0.9510 -8.8683 H 1 <0> 0.0619 43 H13 -0.9535 -2.6322 -4.9412 H 1 <0> 0.0653 44 H14 -2.1444 -1.4268 -5.4862 H 1 <0> 0.0634 45 H15 -0.3052 0.2794 -5.5831 H 1 <0> 0.0666 46 H16 0.8112 -0.9334 -4.9115 H 1 <0> 0.0566 47 H17 -0.9861 -2.3377 -3.0301 H 1 <0> 0.0531 48 H18 0.5878 -1.6668 -2.5394 H 1 <0> 0.0511 49 H19 -0.8822 -1.2458 -1.6283 H 1 <0> 0.0605 50 H20 0.8636 2.4527 -4.3651 H 1 <0> 0.0595 51 H21 -0.7916 1.9055 -4.7552 H 1 <0> 0.0661 52 H22 -0.2585 4.2615 -3.3722 H 1 <0> 0.0612 53 H23 -1.7705 3.3218 -3.1482 H 1 <0> 0.0657 54 H24 0.1277 -0.2588 -0.4189 H 1 <0> 0.0666 55 H25 1.2538 1.1258 -0.4186 H 1 <0> 0.0598 56 H26 -1.5503 1.0704 0.7973 H 1 <0> 0.0738 57 H27 -0.0240 1.0607 1.7017 H 1 <0> 0.0593 58 H28 0.1655 5.2869 -0.5059 H 1 <0> 0.0688 59 H29 -1.3558 5.4515 -1.4172 H 1 <0> 0.0729 60 H30 -1.8633 6.6223 0.7033 H 1 <0> 0.1017 61 H31 -0.2440 2.2831 3.4277 H 1 <0> 0.0719 62 H32 0.4585 3.8952 3.1499 H 1 <0> 0.0646 63 H33 -0.7224 3.7176 5.3565 H 1 <0> 0.0696 64 H34 -2.2365 3.3523 4.4957 H 1 <0> 0.0751 65 H35 -2.4957 6.6464 2.7874 H 1 <0> 0.0683 66 H36 -3.3767 5.1386 3.1430 H 1 <0> 0.0798 67 H37 -2.3901 6.8448 5.3166 H 1 <0> 0.3777 68 H38 -2.2751 1.5816 2.2902 H 1 <0> 0.0638 69 H39 -3.1406 2.9842 2.9625 H 1 <0> 0.0569 70 H40 -3.1511 2.6896 1.2071 H 1 <0> 0.0549 71 H41 -2.4015 1.5436 -0.7018 H 1 <0> 0.0614 72 H42 -2.4681 1.5092 -2.4802 H 1 <0> 0.0543 73 H43 -2.1382 0.0138 -1.5728 H 1 <0> 0.0600 74 H44 -2.5421 -2.9799 -7.4656 H 1 <0> 0.0712 75 H45 -1.6261 -4.3045 -9.3510 H 1 <0> 0.0517 76 H46 -1.3001 -2.5686 -9.5720 H 1 <0> 0.0572 77 H47 -0.0027 -3.6545 -9.0190 H 1 <0> 0.0526 78 H48 -1.4384 -4.2350 -5.6338 H 1 <0> 0.0571 79 H49 -1.7068 -5.2776 -7.0513 H 1 <0> 0.0516 80 H50 -0.0834 -4.6276 -6.7192 H 1 <0> 0.0525 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC01532872 25 24 0 0 0 SMALL USER_CHARGES 3,6-diaminohexanoic acid @ATOM 1 C1 -4.9510 0.6606 -0.2220 C.3 1 <0> -0.1706 2 C2 -3.8110 1.6733 -0.0965 C.3 1 <0> -0.1457 3 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0564 4 H1 -2.3667 0.2518 -0.8272 H 1 <0> 0.1422 5 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1894 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4474 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6492 8 C6 -6.2833 1.4040 -0.3374 C.3 1 <0> -0.0032 9 H2 -4.7978 0.0494 -1.1114 H 1 <0> 0.1044 10 H3 -4.9673 0.0206 0.6602 H 1 <0> 0.0820 11 H4 -3.9643 2.2844 0.7929 H 1 <0> 0.0975 12 H5 -3.7948 2.3132 -0.9787 H 1 <0> 0.1197 13 H6 -1.3915 2.5607 0.9126 H 1 <0> 0.0933 14 H7 -1.4000 2.5704 -0.8673 H 1 <0> 0.1156 15 H8 -1.6117 -0.3906 1.3391 H 1 <0> 0.4538 16 H9 -2.5567 0.7666 2.0696 H 1 <0> 0.4263 17 H10 -6.4365 2.0152 0.5521 H 1 <0> 0.1390 18 H11 -6.2670 2.0440 -1.2196 H 1 <0> 0.1398 19 H12 -7.3743 -0.2145 0.3170 H 1 <0> 0.4370 20 H13 -8.2691 0.8983 -0.5356 H 1 <0> 0.4458 21 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7127 22 N1 -2.4748 0.1456 1.2664 N.4 1 <0> -0.6395 23 H14 -3.2718 -0.5017 1.2607 H 1 <0> 0.4162 24 N2 -7.3712 0.4204 -0.4796 N.4 1 <0> -0.6487 25 H15 -7.2259 -0.1216 -1.3394 H 1 <0> 0.4426 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 22 1 11 5 6 1 12 5 13 1 13 5 14 1 14 6 7 2 15 6 21 1 16 8 17 1 17 8 18 1 18 8 24 1 19 15 22 1 20 16 22 1 21 19 24 1 22 20 24 1 23 22 23 1 24 24 25 1 @MOLECULE ZINC06930996 47 48 0 0 0 SMALL USER_CHARGES 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol @ATOM 1 C1 3.7396 4.1277 1.8032 C.3 1 <0> -0.1489 2 C2 3.5978 2.9932 0.7865 C.3 1 <0> 0.0705 3 H1 4.5859 2.6898 0.4403 H 1 <0> 0.0656 4 C3 2.7652 3.4756 -0.4041 C.3 1 <0> 0.0863 5 H2 1.7914 3.8171 -0.0531 H 1 <0> 0.0832 6 C4 2.5764 2.3167 -1.3898 C.3 1 <0> 0.1223 7 H3 3.5466 2.0075 -1.7788 H 1 <0> 0.0749 8 C5 1.9201 1.1422 -0.6576 C.3 1 <0> 0.0685 9 H4 1.8319 0.2935 -1.3359 H 1 <0> 0.0779 10 C6 2.7854 0.7499 0.5428 C.3 1 <0> 0.2258 11 H5 3.7627 0.4172 0.1932 H 1 <0> 0.0697 12 O1 2.9462 1.8803 1.4021 O.3 1 <0> -0.3837 13 O2 2.1506 -0.3093 1.2620 O.3 1 <0> -0.3018 14 C7 2.9792 -0.9150 2.2563 C.3 1 <0> 0.0847 15 H6 3.7628 -0.2173 2.5517 H 1 <0> 0.0910 16 C8 3.6133 -2.1882 1.6879 C.3 1 <0> 0.0929 17 H7 4.2839 -2.6236 2.4287 H 1 <0> 0.0827 18 C9 2.5050 -3.1897 1.3486 C.3 1 <0> 0.0519 19 H8 2.9493 -4.1199 0.9944 H 1 <0> 0.0704 20 C10 1.6747 -3.4651 2.6049 C.3 1 <0> 0.0687 21 H9 2.3081 -3.9187 3.3673 H 1 <0> 0.0737 22 O3 1.1395 -2.2358 3.0995 O.3 1 <0> -0.3695 23 C11 2.1305 -1.2782 3.4776 C.3 1 <0> 0.2613 24 H10 2.7701 -1.7029 4.2513 H 1 <0> 0.0650 25 O4 1.4908 -0.1033 3.9798 O.3 1 <0> -0.3436 26 C12 0.8560 -0.2839 5.2473 C.3 1 <0> 0.0281 27 C13 0.5287 -4.4185 2.2603 C.3 1 <0> 0.0823 28 O5 -0.1767 -4.7663 3.4534 O.3 1 <0> -0.5625 29 O6 1.6638 -2.6443 0.3303 O.3 1 <0> -0.5221 30 O7 4.3479 -1.8692 0.5044 O.3 1 <0> -0.5451 31 O8 0.6210 1.5281 -0.2041 O.3 1 <0> -0.5406 32 O9 1.7384 2.7358 -2.4687 O.3 1 <0> -0.5388 33 O10 3.4424 4.5522 -1.0555 O.3 1 <0> -0.5522 34 H11 4.3316 3.7838 2.6513 H 1 <0> 0.0717 35 H12 4.2367 4.9765 1.3335 H 1 <0> 0.0752 36 H13 2.7515 4.4312 2.1491 H 1 <0> 0.0704 37 H14 1.5985 -0.5864 5.9857 H 1 <0> 0.0411 38 H15 0.3942 0.6530 5.5591 H 1 <0> 0.0916 39 H16 0.0910 -1.0559 5.1638 H 1 <0> 0.0542 40 H17 -0.1533 -3.9302 1.5642 H 1 <0> 0.0610 41 H18 0.9324 -5.3207 1.8008 H 1 <0> 0.0637 42 H19 -0.9185 -5.3699 3.3100 H 1 <0> 0.3847 43 H20 0.9357 -3.2245 0.0690 H 1 <0> 0.3705 44 H21 4.7770 -2.6306 0.0906 H 1 <0> 0.3833 45 H22 0.1474 0.8317 0.2710 H 1 <0> 0.3873 46 H23 1.5711 2.0476 -3.1271 H 1 <0> 0.3782 47 H24 3.5989 5.3193 -0.4879 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 33 1 11 6 7 1 12 6 8 1 13 6 32 1 14 8 9 1 15 8 10 1 16 8 31 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 30 1 27 18 19 1 28 18 20 1 29 18 29 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 23 24 1 35 23 25 1 36 25 26 1 37 26 37 1 38 26 38 1 39 26 39 1 40 27 28 1 41 27 40 1 42 27 41 1 43 28 42 1 44 29 43 1 45 30 44 1 46 31 45 1 47 32 46 1 48 33 47 1 @MOLECULE ZINC16051516 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3799 0.0096 C.ar 1 <0> -0.1379 2 C2 1.1680 2.0956 0.0022 C.ar 1 <0> -0.1212 3 C3 2.3774 1.4338 -0.0129 C.ar 1 <0> -0.1180 4 C4 2.4050 0.0352 -0.0206 C.ar 1 <0> -0.0351 5 C5 1.2032 -0.6808 -0.0130 C.ar 1 <0> -0.1217 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1189 7 C7 3.6910 -0.6789 -0.0372 C.2 1 <0> -0.1205 8 C8 3.7135 -2.0301 -0.0446 C.2 1 <0> -0.1627 9 C9 4.9513 -2.7174 -0.0605 C.2 1 <0> 0.4997 10 O1 6.0017 -2.0873 -0.0676 O.co2 1 <0> -0.6946 11 O2 4.9717 -3.9422 -0.0673 O.co2 1 <0> -0.6986 12 H1 -0.9608 1.9042 0.0260 H 1 <0> 0.1155 13 H2 1.1450 3.1754 0.0078 H 1 <0> 0.1179 14 H3 3.3010 1.9937 -0.0191 H 1 <0> 0.1231 15 H4 1.2162 -1.7607 -0.0192 H 1 <0> 0.1260 16 H5 -0.9266 -0.5553 0.0082 H 1 <0> 0.1183 17 H6 4.6171 -0.1234 -0.0434 H 1 <0> 0.1284 18 H7 2.7874 -2.5856 -0.0384 H 1 <0> 0.1004 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 2 14 7 17 1 15 8 9 1 16 8 18 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC00025672 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0863 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2538 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1657 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5281 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6976 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5208 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6597 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4318 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5530 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5075 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3043 12 H2 -3.2193 -2.1584 0.1071 H 1 <0> 0.1201 13 C7 -2.4992 -3.6565 -1.3014 C.3 1 <0> -0.1941 14 C8 -3.1605 -4.9757 -0.8435 C.3 1 <0> 0.0849 15 H3 -2.5046 -5.8223 -1.0463 H 1 <0> 0.0837 16 C9 -3.3514 -4.7913 0.6783 C.3 1 <0> 0.0921 17 H4 -4.3537 -4.4206 0.8929 H 1 <0> 0.0953 18 O3 -2.3620 -3.8096 1.0602 O.3 1 <0> -0.3458 19 C10 -3.1055 -6.1124 1.4099 C.3 1 <0> 0.0848 20 O4 -3.3996 -5.9498 2.7988 O.3 1 <0> -0.5667 21 O5 -4.4217 -5.1546 -1.4911 O.3 1 <0> -0.5561 22 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0818 23 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0721 24 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0725 25 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1802 26 H9 -3.1353 -3.1397 -2.0199 H 1 <0> 0.1001 27 H10 -1.5163 -3.8510 -1.7306 H 1 <0> 0.0968 28 H11 -3.7492 -6.8855 0.9903 H 1 <0> 0.0684 29 H12 -2.0621 -6.4046 1.2913 H 1 <0> 0.0606 30 H13 -3.2657 -6.7496 3.3255 H 1 <0> 0.3849 31 H14 -4.3640 -5.2163 -2.4544 H 1 <0> 0.3883 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 26 1 21 13 27 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC05273570 40 41 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenethyloxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -5.4128 6.1430 -0.7313 C.ar 1 <0> -0.1209 2 C2 -4.3682 5.5446 -1.4108 C.ar 1 <0> -0.1177 3 C3 -4.2718 4.1663 -1.4550 C.ar 1 <0> -0.1112 4 C4 -5.2196 3.3864 -0.8190 C.ar 1 <0> -0.0855 5 C5 -6.2668 3.9847 -0.1436 C.ar 1 <0> -0.1150 6 C6 -6.3608 5.3631 -0.0957 C.ar 1 <0> -0.1190 7 C7 -5.1145 1.8839 -0.8672 C.3 1 <0> -0.0768 8 C8 -4.2848 1.3923 0.3206 C.3 1 <0> 0.0692 9 O1 -4.1852 -0.0325 0.2749 O.3 1 <0> -0.4000 10 C9 -3.4260 -0.5967 1.3460 C.3 1 <0> 0.2152 11 H1 -3.8388 -0.2649 2.2986 H 1 <0> 0.1041 12 C10 -3.4885 -2.1243 1.2668 C.3 1 <0> 0.0653 13 H2 -4.5286 -2.4485 1.3017 H 1 <0> 0.0724 14 C11 -2.8521 -2.5862 -0.0477 C.3 1 <0> 0.0833 15 H3 -3.4275 -2.1972 -0.8878 H 1 <0> 0.0852 16 C12 -1.4158 -2.0587 -0.1198 C.3 1 <0> 0.0935 17 H4 -0.9736 -2.3360 -1.0767 H 1 <0> 0.0697 18 C13 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1057 19 H5 -1.9862 -0.1023 -0.8216 H 1 <0> 0.0838 20 O2 -2.0658 -0.1710 1.2419 O.3 1 <0> -0.3582 21 C14 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0882 22 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5689 23 O4 -0.6463 -2.6219 0.9444 O.3 1 <0> -0.5330 24 O5 -2.8399 -4.0143 -0.0970 O.3 1 <0> -0.5545 25 O6 -2.7739 -2.6892 2.3678 O.3 1 <0> -0.5194 26 H6 -5.4881 7.2198 -0.6968 H 1 <0> 0.1223 27 H7 -3.6276 6.1539 -1.9074 H 1 <0> 0.1233 28 H8 -3.4559 3.6988 -1.9862 H 1 <0> 0.1228 29 H9 -7.0097 3.3754 0.3496 H 1 <0> 0.1215 30 H10 -7.1767 5.8306 0.4354 H 1 <0> 0.1228 31 H11 -4.6317 1.5830 -1.7970 H 1 <0> 0.0800 32 H12 -6.1124 1.4481 -0.8185 H 1 <0> 0.0799 33 H13 -4.7676 1.6931 1.2503 H 1 <0> 0.0522 34 H14 -3.2869 1.8280 0.2719 H 1 <0> 0.0658 35 H15 0.5123 -0.3556 -0.8948 H 1 <0> 0.0608 36 H16 0.5293 -0.3651 0.8851 H 1 <0> 0.0672 37 H17 0.8606 1.8301 0.0037 H 1 <0> 0.3825 38 H18 -0.5924 -3.5871 0.9228 H 1 <0> 0.3835 39 H19 -3.7178 -4.4170 -0.0488 H 1 <0> 0.3847 40 H20 -3.1203 -2.4344 3.2339 H 1 <0> 0.3752 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 10 11 1 21 10 20 1 22 10 12 1 23 12 13 1 24 12 14 1 25 12 25 1 26 14 15 1 27 14 16 1 28 14 24 1 29 16 17 1 30 16 18 1 31 16 23 1 32 18 19 1 33 18 20 1 34 18 21 1 35 21 22 1 36 21 35 1 37 21 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 25 40 1 @MOLECULE ZINC62233141 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0564 1.4555 0.6746 C.2 1 <0> 0.0382 2 C2 0.0510 0.1065 0.8350 C.2 1 <0> -0.3477 3 C3 -1.1074 -0.5429 1.3143 C.2 1 <0> 0.3775 4 O1 -1.1122 -1.7486 1.4577 O.2 1 <0> -0.5153 5 C4 1.2158 2.1054 0.1948 C.2 1 <0> -0.2431 6 C5 1.1806 3.4326 -0.0933 C.2 1 <0> 0.1011 7 C6 -0.1040 4.1567 -0.0774 C.2 1 <0> 0.4961 8 O2 -1.1473 3.5472 0.1131 O.co2 1 <0> -0.6452 9 O3 -0.1262 5.3668 -0.2546 O.co2 1 <0> -0.6691 10 O4 2.3257 4.0909 -0.3954 O.3 1 <0> -0.4737 11 H1 -0.8270 2.0308 0.9094 H 1 <0> 0.1764 12 H2 0.9330 -0.4692 0.5960 H 1 <0> 0.1092 13 H3 -1.9894 0.0329 1.5534 H 1 <0> 0.0805 14 H4 2.1300 1.5471 0.0573 H 1 <0> 0.1105 15 H5 2.2006 5.0307 -0.5857 H 1 <0> 0.4045 @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 13 1 8 5 6 2 9 5 14 1 10 6 7 1 11 6 10 1 12 7 8 2 13 7 9 1 14 10 15 1 @MOLECULE ZINC04095569 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 -0.0765 1.0541 -2.4903 C.3 1 <0> 0.0962 2 C2 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.1023 3 H1 -0.7350 2.6839 -1.2447 H 1 <0> 0.0861 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1021 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0714 6 C4 -0.7322 1.5811 1.2663 C.3 1 <0> 0.0887 7 H3 -0.7025 2.6702 1.2985 H 1 <0> 0.0944 8 C5 -2.1884 1.1073 1.2284 C.3 1 <0> 0.0494 9 H4 -2.7224 1.5017 2.0928 H 1 <0> 0.0728 10 C6 -2.8487 1.6148 -0.0562 C.3 1 <0> 0.2795 11 H5 -3.8726 1.2448 -0.1093 H 1 <0> 0.0951 12 O1 -2.1125 1.1437 -1.1868 O.3 1 <0> -0.3577 13 O2 -2.8575 3.0438 -0.0550 O.3 1 <0> -0.7548 14 P1 -3.9964 3.9142 -0.7881 P.3 1 <0> 2.1208 15 O3 -5.3282 3.5031 -0.2905 O.2 1 <0> -1.1638 16 O4 -2.2266 -0.3210 1.2528 O.3 1 <0> -0.5528 17 O5 -0.0871 1.0508 2.4259 O.3 1 <0> -0.5671 18 O6 1.3275 1.5816 -0.0021 O.3 1 <0> -0.5596 19 O7 -0.6970 1.6208 -3.6461 O.3 1 <0> -0.5403 20 H6 0.9800 1.3221 -2.4770 H 1 <0> 0.0591 21 H7 -0.1757 -0.0310 -2.5199 H 1 <0> 0.0421 22 H8 -3.1198 -0.6910 1.2310 H 1 <0> 0.3756 23 H9 -0.4914 1.3243 3.2606 H 1 <0> 0.3770 24 H10 1.8569 1.2997 0.7564 H 1 <0> 0.3772 25 H11 -0.3162 1.3221 -4.4833 H 1 <0> 0.3634 26 O8 -3.7644 5.4759 -0.4728 O.3 1 <0> -1.1768 27 O9 -3.9185 3.6703 -2.3776 O.3 1 <0> -1.1803 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 22 1 25 17 23 1 26 18 24 1 27 19 25 1 @MOLECULE ZINC01532883 16 15 0 0 0 SMALL USER_CHARGES 4-methylsulfanyl-2-oxo-butanoic acid @ATOM 1 C1 -5.3042 0.4930 0.0299 C.3 1 <0> -0.1193 2 S1 -4.0619 1.8149 0.0312 S.3 1 <0> -0.2743 3 C2 -2.4788 0.9294 0.0189 C.3 1 <0> -0.0713 4 C3 -1.3295 1.9393 0.0189 C.3 1 <0> -0.1394 5 C4 -0.0143 1.2036 0.0087 C.2 1 <0> 0.3294 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4470 7 C5 1.2663 1.9664 0.0005 C.2 1 <0> 0.4303 8 O2 1.2499 3.1790 0.0072 O.co2 1 <0> -0.6067 9 H1 -5.1828 -0.1188 -0.8640 H 1 <0> 0.0746 10 H2 -5.1744 -0.1284 0.9159 H 1 <0> 0.0746 11 H3 -6.3019 0.9320 0.0370 H 1 <0> 0.0987 12 H4 -2.4168 0.3084 -0.8748 H 1 <0> 0.0847 13 H5 -2.4083 0.2987 0.9051 H 1 <0> 0.0843 14 H6 -1.3864 2.5090 0.8388 H 1 <0> 0.0947 15 H7 -1.3999 2.5699 -0.8673 H 1 <0> 0.1055 16 O3 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7189 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 2 13 5 7 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC04095572 34 35 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]pyridine-3-carboxylic acid @ATOM 1 C1 2.1760 7.4373 4.9563 C.ar 1 <0> -0.1362 2 C2 1.5211 8.5899 5.3533 C.ar 1 <0> 0.0317 3 C3 0.8416 9.3351 4.3817 C.ar 1 <0> -0.1183 4 C4 0.8524 8.8876 3.0593 C.ar 1 <0> 0.1539 5 N1 1.4902 7.7834 2.7315 N.ar 1 <0> -0.3356 6 C5 2.1345 7.0588 3.6266 C.ar 1 <0> 0.1246 7 C6 1.4793 7.3435 1.3342 C.3 1 <0> 0.2430 8 H1 0.6273 7.7742 0.8082 H 1 <0> 0.1491 9 C7 2.7989 7.7397 0.6354 C.3 1 <0> 0.0344 10 H2 3.5975 7.8600 1.3673 H 1 <0> 0.0894 11 C8 3.0990 6.5492 -0.3027 C.3 1 <0> 0.0483 12 H3 4.0460 6.0809 -0.0345 H 1 <0> 0.0985 13 C9 1.9253 5.5746 -0.0597 C.3 1 <0> 0.0873 14 H4 1.1424 5.7310 -0.8018 H 1 <0> 0.1072 15 O1 1.4416 5.9016 1.2613 O.3 1 <0> -0.3269 16 C10 2.4176 4.1267 -0.1033 C.3 1 <0> 0.1381 17 O2 1.3018 3.2407 0.0070 O.3 1 <0> -0.7503 18 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.1259 19 O3 2.1794 1.2174 -1.2207 O.2 1 <0> -1.1610 20 O4 3.1195 6.9784 -1.6656 O.3 1 <0> -0.5284 21 O5 2.6248 8.9405 -0.1195 O.3 1 <0> -0.5357 22 C11 0.1260 10.5740 4.7496 C.2 1 <0> 0.4965 23 O6 -0.4597 11.2127 3.8984 O.co2 1 <0> -0.6022 24 H5 2.7105 6.8374 5.6780 H 1 <0> 0.1818 25 H6 1.5339 8.9067 6.3857 H 1 <0> 0.1784 26 H7 0.3329 9.4517 2.2988 H 1 <0> 0.2077 27 H8 2.6412 6.1574 3.3150 H 1 <0> 0.2058 28 H9 3.1042 3.9512 0.7249 H 1 <0> 0.0468 29 H10 2.9328 3.9463 -1.0468 H 1 <0> 0.0669 30 H11 3.8370 7.5923 -1.8739 H 1 <0> 0.3767 31 H12 3.4051 9.2027 -0.6269 H 1 <0> 0.3900 32 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1732 33 O8 2.2685 1.1664 1.3013 O.3 1 <0> -1.1953 34 O9 0.1230 10.9954 6.0291 O.co2 1 <0> -0.7191 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 13 1 21 11 20 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 28 1 27 16 29 1 28 17 18 1 29 18 19 2 30 18 32 1 31 18 33 1 32 20 30 1 33 21 31 1 34 22 23 2 35 22 34 1 @MOLECULE ZINC02562361 29 28 0 0 0 SMALL USER_CHARGES 4,5,6,7,8-pentahydroxy-2-oxo-octanoic acid @ATOM 1 C1 3.6092 7.4140 -0.3688 C.3 1 <0> -0.1845 2 C2 3.7507 5.8906 -0.3784 C.3 1 <0> 0.0908 3 H1 4.1251 5.5665 -1.3494 H 1 <0> 0.1074 4 C3 2.3858 5.2500 -0.1183 C.3 1 <0> 0.0515 5 H2 2.0115 5.5741 0.8528 H 1 <0> 0.1145 6 C4 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0529 7 H3 3.1558 3.4149 0.7064 H 1 <0> 0.1146 8 C5 1.1449 3.0852 0.0077 C.3 1 <0> 0.0836 9 H4 0.5164 3.3969 -0.8265 H 1 <0> 0.1115 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0449 11 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5661 12 O2 0.5456 3.5002 1.2368 O.3 1 <0> -0.5418 13 O3 3.1266 3.3116 -1.3569 O.3 1 <0> -0.5438 14 O4 1.4697 5.6497 -1.1395 O.3 1 <0> -0.5423 15 O5 4.6669 5.4909 0.6429 O.3 1 <0> -0.5404 16 C7 4.9257 8.0432 -0.7458 C.2 1 <0> 0.3203 17 O6 5.8790 7.3450 -0.9962 O.2 1 <0> -0.4309 18 C8 5.0515 9.5271 -0.8095 C.2 1 <0> 0.4269 19 O7 4.0944 10.2281 -0.5580 O.co2 1 <0> -0.6116 20 H5 2.9082 7.6878 -1.0273 H 1 <0> 0.0983 21 H6 3.3203 7.7459 0.6284 H 1 <0> 0.0967 22 H7 1.8401 1.2428 0.8812 H 1 <0> 0.0477 23 H8 1.8231 1.2523 -0.8987 H 1 <0> 0.0631 24 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.3779 25 H10 1.0519 3.2558 2.0235 H 1 <0> 0.3714 26 H11 2.6203 3.5560 -2.1436 H 1 <0> 0.3721 27 H12 1.7395 5.3938 -2.0321 H 1 <0> 0.3702 28 H13 4.3970 5.7468 1.5355 H 1 <0> 0.3670 29 O8 6.2273 10.0890 -1.1462 O.co2 1 <0> -0.7219 @BOND 1 1 2 1 2 1 16 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 10 23 1 20 11 24 1 21 12 25 1 22 13 26 1 23 14 27 1 24 15 28 1 25 16 17 2 26 16 18 1 27 18 19 2 28 18 29 1 @MOLECULE ZINC05195411 81 81 0 0 0 SMALL USER_CHARGES 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane @ATOM 1 C1 -5.2394 6.6809 6.5201 C.3 1 <0> -0.1296 2 C2 -6.3198 7.4775 5.8350 C.2 1 <0> -0.1321 3 C3 -6.6357 7.2179 4.5905 C.2 1 <0> -0.1682 4 C4 -5.7811 6.2814 3.7758 C.3 1 <0> -0.0906 5 C5 -6.6205 5.0823 3.3302 C.3 1 <0> -0.0785 6 C6 -5.7659 4.1459 2.5155 C.2 1 <0> -0.1269 7 C7 -5.1808 3.1249 3.0911 C.2 1 <0> -0.1645 8 C8 -4.2253 2.2633 2.3065 C.3 1 <0> -0.0869 9 C9 -2.8738 2.2183 3.0222 C.3 1 <0> -0.0764 10 C10 -1.9182 1.3567 2.2376 C.2 1 <0> -0.1265 11 C11 -1.0935 1.9060 1.3808 C.2 1 <0> -0.1625 12 C12 -0.0933 1.0525 0.6444 C.3 1 <0> -0.0893 13 C13 -0.3507 1.1489 -0.8607 C.3 1 <0> -0.0886 14 C14 0.6495 0.2954 -1.5971 C.2 1 <0> -0.1626 15 C15 0.2356 -0.6396 -2.4160 C.2 1 <0> -0.1275 16 C16 -1.2338 -0.7785 -2.7201 C.3 1 <0> -0.1177 17 C17 1.2289 -1.5763 -3.0538 C.3 1 <0> -0.0767 18 C18 1.3280 -2.8574 -2.2231 C.3 1 <0> -0.0868 19 C19 2.3213 -3.7941 -2.8610 C.2 1 <0> -0.1597 20 C20 3.3423 -4.2362 -2.1693 C.2 1 <0> -0.1294 21 C21 3.4625 -3.9007 -0.7051 C.3 1 <0> -0.1179 22 C22 4.3967 -5.0801 -2.8380 C.3 1 <0> -0.0806 23 C23 5.5549 -4.1874 -3.2879 C.3 1 <0> -0.0987 24 C24 6.6253 -5.0443 -3.9668 C.3 1 <0> -0.0078 25 H1 6.7107 -6.0689 -3.6048 H 1 <0> 0.1217 26 C25 7.9011 -4.3465 -4.4426 C.3 1 <0> 0.0103 27 O1 6.8946 -4.8018 -5.3491 O.3 1 <0> -0.3495 28 C26 8.0196 -2.8394 -4.2072 C.3 1 <0> -0.1318 29 C27 9.2111 -5.1342 -4.3777 C.3 1 <0> -0.1329 30 C28 -1.9115 -0.1368 2.4386 C.3 1 <0> -0.1210 31 C29 -5.5843 4.3840 1.0385 C.3 1 <0> -0.1179 32 C30 -7.0367 8.5728 6.5817 C.3 1 <0> -0.1190 33 H2 -4.9068 5.8784 5.8617 H 1 <0> 0.0721 34 H3 -4.3977 7.3338 6.7511 H 1 <0> 0.0631 35 H4 -5.6323 6.2543 7.4430 H 1 <0> 0.0652 36 H5 -7.5087 7.6749 4.1484 H 1 <0> 0.1078 37 H6 -4.9439 5.9341 4.3812 H 1 <0> 0.0768 38 H7 -5.4022 6.8058 2.8985 H 1 <0> 0.0710 39 H8 -7.4577 5.4297 2.7248 H 1 <0> 0.0674 40 H9 -6.9994 4.5580 4.2075 H 1 <0> 0.0664 41 H10 -5.3832 2.9007 4.1280 H 1 <0> 0.1069 42 H11 -4.0942 2.6819 1.3086 H 1 <0> 0.0713 43 H12 -4.6281 1.2536 2.2269 H 1 <0> 0.0683 44 H13 -3.0048 1.7997 4.0201 H 1 <0> 0.0683 45 H14 -2.4709 3.2280 3.1018 H 1 <0> 0.0667 46 H15 -1.1303 2.9704 1.2021 H 1 <0> 0.1066 47 H16 -0.1948 0.0156 0.9647 H 1 <0> 0.0727 48 H17 0.9151 1.4034 0.8637 H 1 <0> 0.0690 49 H18 -1.3591 0.7980 -1.0801 H 1 <0> 0.0708 50 H19 -0.2492 2.1858 -1.1810 H 1 <0> 0.0676 51 H20 1.7074 0.4547 -1.4498 H 1 <0> 0.1066 52 H21 -1.6210 0.1730 -3.0846 H 1 <0> 0.0649 53 H22 -1.3763 -1.5447 -3.4822 H 1 <0> 0.0593 54 H23 -1.7671 -1.0644 -1.8134 H 1 <0> 0.0651 55 H24 0.8998 -1.8225 -4.0633 H 1 <0> 0.0673 56 H25 2.2060 -1.0951 -3.0974 H 1 <0> 0.0663 57 H26 1.6571 -2.6113 -1.2136 H 1 <0> 0.0725 58 H27 0.3510 -3.3386 -2.1796 H 1 <0> 0.0695 59 H28 2.1915 -4.1010 -3.8883 H 1 <0> 0.1076 60 H29 2.6295 -4.3457 -0.1608 H 1 <0> 0.0659 61 H30 4.4018 -4.2953 -0.3178 H 1 <0> 0.0598 62 H31 3.4430 -2.8183 -0.5775 H 1 <0> 0.0661 63 H32 4.7653 -5.8262 -2.1339 H 1 <0> 0.0714 64 H33 3.9656 -5.5806 -3.7051 H 1 <0> 0.0690 65 H34 5.1863 -3.4414 -3.9920 H 1 <0> 0.0744 66 H35 5.9860 -3.6870 -2.4209 H 1 <0> 0.0815 67 H36 7.9632 -2.6330 -3.1384 H 1 <0> 0.0757 68 H37 8.9743 -2.4849 -4.5958 H 1 <0> 0.0706 69 H38 7.2057 -2.3265 -4.7198 H 1 <0> 0.0677 70 H39 9.1281 -6.0289 -4.9948 H 1 <0> 0.0676 71 H40 10.0273 -4.5130 -4.7465 H 1 <0> 0.0714 72 H41 9.4113 -5.4221 -3.3457 H 1 <0> 0.0759 73 H42 -1.1329 -0.4038 3.1532 H 1 <0> 0.0652 74 H43 -2.8808 -0.4563 2.8213 H 1 <0> 0.0604 75 H44 -1.7159 -0.6307 1.4868 H 1 <0> 0.0669 76 H45 -5.8703 3.4876 0.4881 H 1 <0> 0.0650 77 H46 -6.2118 5.2184 0.7252 H 1 <0> 0.0594 78 H47 -4.5396 4.6181 0.8339 H 1 <0> 0.0652 79 H48 -7.9124 8.1587 7.0816 H 1 <0> 0.0647 80 H49 -6.3658 9.0061 7.3235 H 1 <0> 0.0634 81 H50 -7.3504 9.3457 5.8800 H 1 <0> 0.0622 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 2 6 2 32 1 7 3 4 1 8 3 36 1 9 4 5 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 2 16 6 31 1 17 7 8 1 18 7 41 1 19 8 9 1 20 8 42 1 21 8 43 1 22 9 10 1 23 9 44 1 24 9 45 1 25 10 11 2 26 10 30 1 27 11 12 1 28 11 46 1 29 12 13 1 30 12 47 1 31 12 48 1 32 13 14 1 33 13 49 1 34 13 50 1 35 14 15 2 36 14 51 1 37 15 16 1 38 15 17 1 39 16 52 1 40 16 53 1 41 16 54 1 42 17 18 1 43 17 55 1 44 17 56 1 45 18 19 1 46 18 57 1 47 18 58 1 48 19 20 2 49 19 59 1 50 20 21 1 51 20 22 1 52 21 60 1 53 21 61 1 54 21 62 1 55 22 23 1 56 22 63 1 57 22 64 1 58 23 24 1 59 23 65 1 60 23 66 1 61 24 25 1 62 24 27 1 63 24 26 1 64 26 27 1 65 26 28 1 66 26 29 1 67 28 67 1 68 28 68 1 69 28 69 1 70 29 70 1 71 29 71 1 72 29 72 1 73 30 73 1 74 30 74 1 75 30 75 1 76 31 76 1 77 31 77 1 78 31 78 1 79 32 79 1 80 32 80 1 81 32 81 1 @MOLECULE ZINC03869440 54 57 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene @ATOM 1 C1 1.6486 0.1011 -2.9884 C.3 1 <0> -0.1593 2 C2 1.3237 1.5456 -2.5897 C.3 1 <0> -0.0259 3 C3 -0.1766 1.4997 -2.5547 C.3 1 <0> -0.1013 4 C4 -0.8490 1.8651 -1.2573 C.3 1 <0> -0.1460 5 C5 -0.0876 1.3442 -0.0552 C.3 1 <0> 0.1139 6 H1 -0.5939 1.6743 0.8551 H 1 <0> 0.0980 7 C6 1.3259 1.8627 -0.0423 C.3 1 <0> -0.1043 8 C7 2.1020 1.6738 -1.3288 C.3 1 <0> -0.0631 9 H2 2.5406 0.6815 -1.2002 H 1 <0> 0.0611 10 C8 3.3091 2.5885 -1.2767 C.3 1 <0> -0.1099 11 C9 3.8206 3.0860 -2.6230 C.3 1 <0> -0.1066 12 C10 2.5864 3.5582 -3.3957 C.3 1 <0> -0.0693 13 H3 1.9380 4.1160 -2.6947 H 1 <0> 0.0752 14 C11 1.8503 2.2808 -3.7996 C.3 1 <0> -0.0713 15 H4 2.5917 1.6021 -4.2253 H 1 <0> 0.0709 16 C12 0.8416 2.5791 -4.8910 C.3 1 <0> -0.1080 17 C13 1.5657 2.9391 -6.1995 C.3 1 <0> -0.1013 18 C14 2.8791 3.6316 -5.9163 C.3 1 <0> -0.1116 19 C15 2.8426 4.4077 -4.5876 C.3 1 <0> -0.0657 20 H5 2.0086 5.1373 -4.6584 H 1 <0> 0.0666 21 C16 4.1307 5.2295 -4.6538 C.3 1 <0> -0.1103 22 C17 4.1937 5.6419 -6.1511 C.3 1 <0> -0.1762 23 C18 3.2016 4.7550 -6.8925 C.2 1 <0> 0.3741 24 O1 2.7584 4.8917 -7.9995 O.2 1 <0> -0.4372 25 C19 4.0454 2.6418 -5.9759 C.3 1 <0> -0.1395 26 O2 -0.0691 -0.0828 -0.0825 O.3 1 <0> -0.7728 27 S1 -1.2016 -0.7317 0.7004 S.o2 1 <0> 2.7727 28 O3 -0.9189 -2.1236 0.7451 O.2 1 <0> -1.0675 29 O4 -1.3816 0.0472 1.8751 O.2 1 <0> -1.0956 30 H6 1.3169 -0.5764 -2.2016 H 1 <0> 0.0685 31 H7 1.1354 -0.1433 -3.9185 H 1 <0> 0.0455 32 H8 2.7244 -0.0039 -3.1286 H 1 <0> 0.0413 33 H9 -0.5722 2.1741 -3.3172 H 1 <0> 0.0625 34 H10 -0.4942 0.4891 -2.8238 H 1 <0> 0.0669 35 H11 -1.8579 1.4455 -1.2515 H 1 <0> 0.0930 36 H12 -0.9234 2.9520 -1.1905 H 1 <0> 0.0687 37 H13 1.2956 2.9301 0.1816 H 1 <0> 0.0687 38 H14 1.8683 1.3633 0.7603 H 1 <0> 0.0679 39 H15 3.0549 3.4596 -0.6687 H 1 <0> 0.0566 40 H16 4.1236 2.0600 -0.7771 H 1 <0> 0.0554 41 H17 4.3157 2.2720 -3.1516 H 1 <0> 0.0629 42 H18 4.5174 3.9098 -2.4701 H 1 <0> 0.0643 43 H19 0.2061 1.7060 -5.0584 H 1 <0> 0.0703 44 H20 0.2067 3.4174 -4.5878 H 1 <0> 0.0629 45 H21 1.7457 2.0264 -6.7812 H 1 <0> 0.0652 46 H22 0.9249 3.5930 -6.8030 H 1 <0> 0.0643 47 H23 4.9963 4.6322 -4.3758 H 1 <0> 0.0796 48 H24 4.0567 6.1094 -4.0146 H 1 <0> 0.0752 49 H25 5.1224 5.5051 -6.4957 H 1 <0> 0.0894 50 H26 3.9199 6.6900 -6.2642 H 1 <0> 0.0904 51 H27 4.0284 2.1173 -6.9312 H 1 <0> 0.0573 52 H28 4.9864 3.1826 -5.8751 H 1 <0> 0.0601 53 H29 3.9519 1.9208 -5.1638 H 1 <0> 0.0780 54 O5 -2.4695 -0.5716 -0.1263 O.3 1 <0> -1.1047 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 37 1 19 7 38 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 41 1 27 11 42 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 1 37 17 45 1 38 17 46 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 49 1 49 22 50 1 50 23 24 2 51 25 51 1 52 25 52 1 53 25 53 1 54 26 27 1 55 27 28 2 56 27 29 2 57 27 54 1 @MOLECULE ZINC03869439 54 57 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene @ATOM 1 C1 2.1845 1.6356 -1.2394 C.3 1 <0> -0.1416 2 C2 1.4130 2.0761 -0.0003 C.3 1 <0> -0.0446 3 C3 2.1306 1.5751 1.2590 C.3 1 <0> -0.1024 4 C4 2.1376 0.0500 1.3077 C.3 1 <0> -0.1483 5 C5 0.7117 -0.4979 1.2662 C.3 1 <0> 0.1283 6 H1 0.1638 -0.1531 2.1442 H 1 <0> 0.0793 7 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1132 8 C7 -0.0186 1.5213 0.0104 C.3 1 <0> -0.0756 9 H2 -0.4923 1.8447 0.9533 H 1 <0> 0.0681 10 C8 -0.8580 2.0644 -1.1382 C.3 1 <0> -0.1114 11 C9 -0.9153 3.6026 -1.0795 C.3 1 <0> -0.1081 12 C10 0.5166 4.1043 -1.1597 C.3 1 <0> -0.0725 13 H3 0.9541 3.6438 -2.0658 H 1 <0> 0.0700 14 C11 1.2914 3.5944 0.0624 C.3 1 <0> -0.0763 15 H4 0.7009 3.8073 0.9641 H 1 <0> 0.0721 16 C12 2.6013 4.3563 0.1736 C.3 1 <0> -0.1083 17 C13 2.2834 5.7804 0.6757 C.3 1 <0> -0.1034 18 C14 1.0189 6.2885 0.0262 C.3 1 <0> -0.1134 19 C15 0.7298 5.5759 -1.3087 C.3 1 <0> -0.0655 20 H5 1.5976 5.7339 -1.9829 H 1 <0> 0.0706 21 C16 -0.4402 6.4069 -1.8572 C.3 1 <0> -0.1130 22 C17 -0.0377 7.8556 -1.4655 C.3 1 <0> -0.1778 23 C18 1.0693 7.7372 -0.4235 C.2 1 <0> 0.3755 24 O1 1.8195 8.5908 -0.0373 O.2 1 <0> -0.4375 25 C19 -0.1575 6.1696 0.9969 C.3 1 <0> -0.1422 26 O2 0.7479 -1.9268 1.2620 O.3 1 <0> -0.7793 27 S1 0.6144 -2.5535 2.6425 S.o2 1 <0> 2.7737 28 O3 0.8771 -3.9412 2.4856 O.2 1 <0> -1.0669 29 O4 1.3573 -1.7336 3.5343 O.2 1 <0> -1.0894 30 H6 1.6730 1.9943 -2.1326 H 1 <0> 0.0557 31 H7 3.1921 2.0502 -1.2066 H 1 <0> 0.0532 32 H8 2.2402 0.5473 -1.2650 H 1 <0> 0.0618 33 H9 1.6174 1.9657 2.1396 H 1 <0> 0.0649 34 H10 3.1587 1.9414 1.2540 H 1 <0> 0.0675 35 H11 2.6096 -0.2716 2.2442 H 1 <0> 0.0876 36 H12 2.7147 -0.3577 0.4802 H 1 <0> 0.0711 37 H13 -1.0275 -0.3760 0.0084 H 1 <0> 0.0700 38 H14 0.5054 -0.3849 -0.8802 H 1 <0> 0.0761 39 H15 -0.4398 1.7571 -2.0929 H 1 <0> 0.0637 40 H16 -1.8755 1.6760 -1.0554 H 1 <0> 0.0627 41 H17 -1.3767 3.9101 -0.1447 H 1 <0> 0.0652 42 H18 -1.4910 3.9755 -1.9248 H 1 <0> 0.0642 43 H19 3.2662 3.8603 0.8816 H 1 <0> 0.0706 44 H20 3.0863 4.4138 -0.8020 H 1 <0> 0.0615 45 H21 3.1178 6.4442 0.4326 H 1 <0> 0.0641 46 H22 2.1574 5.7597 1.7623 H 1 <0> 0.0686 47 H23 -0.4984 6.3128 -2.9444 H 1 <0> 0.0727 48 H24 -1.3853 6.1248 -1.4035 H 1 <0> 0.0822 49 H25 0.2834 8.3433 -2.2773 H 1 <0> 0.0824 50 H26 -0.8946 8.3787 -1.0434 H 1 <0> 0.0974 51 H27 -0.3522 5.1175 1.2047 H 1 <0> 0.0794 52 H28 0.0849 6.6848 1.9264 H 1 <0> 0.0581 53 H29 -1.0434 6.6220 0.5512 H 1 <0> 0.0610 54 O5 -0.8460 -2.4309 3.0531 O.3 1 <0> -1.1087 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 37 1 19 7 38 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 41 1 27 11 42 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 1 37 17 45 1 38 17 46 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 49 1 49 22 50 1 50 23 24 2 51 25 51 1 52 25 52 1 53 25 53 1 54 26 27 1 55 27 28 2 56 27 29 2 57 27 54 1 @MOLECULE ZINC03869424 39 41 0 0 0 SMALL USER_CHARGES 6-amino-9-[3,4-dihydroxy-5-[(hydroxy-sulfooxy-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]-purine @ATOM 1 C1 -0.6940 5.4539 0.0354 C.ar 1 <0> 0.3319 2 N1 0.6263 5.4862 0.0235 N.ar 1 <0> -0.5791 3 C2 1.3420 4.3667 0.0115 C.ar 1 <0> 0.4406 4 C3 0.6616 3.1369 0.0118 C.ar 1 <0> -0.0625 5 C4 -0.7431 3.1561 0.0247 C.ar 1 <0> 0.2972 6 N2 -1.3731 4.3265 0.0366 N.ar 1 <0> -0.5202 7 N3 -1.1395 1.8427 0.0169 N.pl3 1 <0> -0.4656 8 C5 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2913 9 N4 1.0430 1.8370 0.0020 N.2 1 <0> -0.4627 10 C6 -2.5206 1.3540 0.0200 C.3 1 <0> 0.3093 11 H1 -3.1602 2.0107 -0.5696 H 1 <0> 0.1204 12 C7 -3.0530 1.2319 1.4705 C.3 1 <0> 0.0323 13 H2 -2.2699 0.8844 2.1444 H 1 <0> 0.0926 14 C8 -4.1637 0.1619 1.3174 C.3 1 <0> 0.0505 15 H3 -5.1411 0.6368 1.2324 H 1 <0> 0.0946 16 C9 -3.8054 -0.5726 0.0109 C.3 1 <0> 0.0859 17 H4 -4.5995 -0.4363 -0.7232 H 1 <0> 0.1049 18 O1 -2.5822 0.0010 -0.4801 O.3 1 <0> -0.3390 19 C10 -3.6056 -2.0635 0.2901 C.3 1 <0> 0.1460 20 O2 -3.3725 -2.7516 -0.9404 O.3 1 <0> -0.7581 21 P1 -3.1202 -4.3395 -1.0230 P.3 1 <0> 2.1898 22 O3 -1.9933 -4.7068 -0.1367 O.2 1 <0> -1.0449 23 O4 -2.7658 -4.7485 -2.5393 O.3 1 <0> -1.0832 24 S1 -2.5067 -6.2354 -2.7350 S.o2 1 <0> 2.7744 25 O5 -2.0115 -6.3907 -4.0579 O.2 1 <0> -1.0912 26 O6 -1.7827 -6.6751 -1.5941 O.2 1 <0> -1.0526 27 O7 -4.1437 -0.7443 2.4222 O.3 1 <0> -0.5344 28 O8 -3.5962 2.4747 1.9207 O.3 1 <0> -0.5389 29 N5 2.7251 4.4106 -0.0014 N.pl3 1 <0> -0.7439 30 H5 -1.2367 6.3876 0.0449 H 1 <0> 0.2019 31 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2340 32 H7 -2.7482 -2.1979 0.9497 H 1 <0> 0.0665 33 H8 -4.4985 -2.4665 0.7682 H 1 <0> 0.0790 34 H9 -4.3621 -0.3350 3.2706 H 1 <0> 0.3776 35 H10 -3.9423 2.4487 2.8232 H 1 <0> 0.3820 36 H11 3.0809 3.9460 0.8095 H 1 <0> 0.3677 37 H12 3.1832 5.2656 -0.0015 H 1 <0> 0.3688 38 O9 -4.4484 -5.1190 -0.5535 O.3 1 <0> -1.0747 39 O10 -3.8565 -6.9371 -2.6907 O.3 1 <0> -1.0882 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 28 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 32 1 29 19 33 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 38 1 34 23 24 1 35 24 25 2 36 24 26 2 37 24 39 1 38 27 34 1 39 28 35 1 40 29 36 1 41 29 37 1 @MOLECULE ZINC16343284 21 22 0 0 0 SMALL USER_CHARGES 3-methyl-1H-quinolin-2-one @ATOM 1 C1 1.1795 3.6306 0.0103 C.3 1 <0> -0.0966 2 C2 1.1645 2.1237 0.0023 C.2 1 <0> -0.1829 3 C3 -0.0178 1.4599 0.0101 C.2 1 <0> -0.0275 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1324 5 C5 -1.1851 -0.7439 0.0099 C.ar 1 <0> -0.0569 6 C6 -1.1325 -2.1088 0.0016 C.ar 1 <0> -0.1517 7 C7 0.0890 -2.7687 -0.0136 C.ar 1 <0> -0.0662 8 C8 1.2711 -2.0603 -0.0212 C.ar 1 <0> -0.1642 9 C9 1.2423 -0.6694 -0.0134 C.ar 1 <0> 0.1857 10 N1 2.4094 0.0643 -0.0202 N.am 1 <0> -0.6435 11 H1 3.3820 -0.4495 -0.0323 H 1 <0> 0.4416 12 C10 2.3812 1.4085 -0.0122 C.2 1 <0> 0.5388 13 O1 3.4327 2.0249 -0.0186 O.2 1 <0> -0.5383 14 H2 0.1461 4.0075 0.0214 H 1 <0> 0.0703 15 H3 1.6938 3.9969 -0.8904 H 1 <0> 0.0744 16 H4 1.7095 3.9872 0.9058 H 1 <0> 0.0744 17 H5 -0.9535 1.9991 0.0175 H 1 <0> 0.1445 18 H6 -2.1392 -0.2381 0.0220 H 1 <0> 0.1347 19 H7 -2.0491 -2.6798 0.0073 H 1 <0> 0.1300 20 H8 0.1131 -3.8484 -0.0193 H 1 <0> 0.1319 21 H9 2.2161 -2.5829 -0.0334 H 1 <0> 0.1338 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 19 1 15 7 8 ar 16 7 20 1 17 8 9 ar 18 8 21 1 19 9 10 1 20 10 11 1 21 10 12 am 22 12 13 2 @MOLECULE ZINC01532890 26 25 0 0 0 SMALL USER_CHARGES 2,6-diamino-5-hydroxy-hexanoic acid @ATOM 1 C1 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1645 2 C2 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1234 3 C3 1.2350 3.0943 0.0069 C.3 1 <0> -0.0190 4 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1399 5 C4 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4489 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6090 7 C5 0.6821 5.6765 -2.7953 C.3 1 <0> 0.0801 8 H2 -0.2136 5.2113 -3.2067 H 1 <0> 0.1323 9 C6 0.4933 7.1941 -2.7490 C.3 1 <0> -0.0402 10 O2 1.8049 5.3612 -3.6211 O.3 1 <0> -0.5487 11 H3 0.1116 5.4665 -0.7286 H 1 <0> 0.0985 12 H4 1.8686 5.5461 -1.0019 H 1 <0> 0.0717 13 H5 1.8055 3.3043 -2.0598 H 1 <0> 0.0945 14 H6 0.0485 3.2247 -1.7864 H 1 <0> 0.1164 15 H7 3.2870 3.1816 -0.1348 H 1 <0> 0.4361 16 H8 2.6024 4.5358 0.5458 H 1 <0> 0.4135 17 H9 -0.3062 7.4396 -2.0500 H 1 <0> 0.1439 18 H10 1.4198 7.6657 -2.4215 H 1 <0> 0.1375 19 H11 0.0106 8.6853 -4.0839 H 1 <0> 0.4423 20 H12 0.8359 7.4134 -4.7672 H 1 <0> 0.4422 21 H13 2.6385 5.7433 -3.3142 H 1 <0> 0.3884 22 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6956 23 N1 2.5594 3.5194 0.4930 N.4 1 <0> -0.6276 24 H14 2.7168 3.1284 1.4293 H 1 <0> 0.4428 25 N2 0.1189 7.6724 -4.0915 N.4 1 <0> -0.6438 26 H15 -0.7718 7.2423 -4.3668 H 1 <0> 0.4430 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 2 12 5 22 1 13 7 8 1 14 7 9 1 15 7 10 1 16 9 17 1 17 9 18 1 18 9 25 1 19 10 21 1 20 15 23 1 21 16 23 1 22 19 25 1 23 20 25 1 24 23 24 1 25 25 26 1 @MOLECULE ZINC14419848 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3123 0.0093 C.ar 1 <0> 0.2809 2 N1 1.0891 2.0357 0.0026 N.ar 1 <0> -0.5893 3 C2 2.2874 1.4611 -0.0120 C.ar 1 <0> 0.4407 4 C3 2.3573 0.0584 -0.0202 C.ar 1 <0> -0.0332 5 C4 1.1543 -0.6657 -0.0126 C.ar 1 <0> 0.2432 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5464 7 N3 1.5086 -1.9945 -0.0227 N.pl3 1 <0> -0.6201 8 C5 2.8734 -2.0540 -0.0358 C.2 1 <0> 0.5519 9 N4 3.3700 -0.8444 -0.0343 N.2 1 <0> -0.5863 10 O1 3.6023 -3.1943 -0.0481 O.3 1 <0> -0.6997 11 N5 3.4409 2.2282 -0.0193 N.pl3 1 <0> -0.8387 12 H1 -0.9692 1.8194 0.0257 H 1 <0> 0.1844 13 H2 3.3797 3.1962 -0.0138 H 1 <0> 0.3956 14 H3 4.3098 1.7972 -0.0299 H 1 <0> 0.4123 15 H4 0.9010 -2.7506 -0.0206 H 1 <0> 0.4048 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 15 1 13 8 9 2 14 8 10 1 15 11 13 1 16 11 14 1 @MOLECULE ZINC40164463 93 92 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1604 1.3173 -0.4605 C.3 1 <0> -0.1543 2 C2 -0.1079 -0.2118 -0.4522 C.3 1 <0> -0.1262 3 C3 0.5942 -0.6911 0.8199 C.3 1 <0> -0.1213 4 C4 0.6467 -2.2202 0.8282 C.3 1 <0> -0.1212 5 C5 1.3488 -2.6995 2.1003 C.3 1 <0> -0.1206 6 C6 1.4012 -4.2285 2.1086 C.3 1 <0> -0.1206 7 C7 2.1033 -4.7078 3.3807 C.3 1 <0> -0.1205 8 C8 2.1558 -6.2369 3.3891 C.3 1 <0> -0.1207 9 C9 2.8579 -6.7162 4.6612 C.3 1 <0> -0.1204 10 C10 2.9104 -8.2453 4.6695 C.3 1 <0> -0.1205 11 C11 3.6125 -8.7246 5.9416 C.3 1 <0> -0.1205 12 C12 3.6649 -10.2536 5.9499 C.3 1 <0> -0.1150 13 C13 4.3670 -10.7329 7.2220 C.3 1 <0> -0.0935 14 C14 4.4187 -12.2390 7.2302 C.2 1 <0> -0.1356 15 C15 5.5674 -12.8543 7.3649 C.2 1 <0> -0.2064 16 C16 5.6191 -14.3604 7.3731 C.3 1 <0> 0.1376 17 H1 5.9549 -14.7071 8.3504 H 1 <0> 0.1198 18 C17 6.5946 -14.8430 6.2978 C.3 1 <0> 0.1240 19 H2 6.2385 -14.5288 5.3167 H 1 <0> 0.1012 20 C18 6.6876 -16.3696 6.3418 C.3 1 <0> 0.0663 21 O1 7.0565 -16.7866 7.6579 O.3 1 <0> -0.5693 22 N1 7.9183 -14.2658 6.5448 N.am 1 <0> -0.7166 23 C19 8.7876 -14.1132 5.5262 C.2 1 <0> 0.5144 24 O2 8.4741 -14.4537 4.4052 O.2 1 <0> -0.5405 25 C20 10.1492 -13.5195 5.7803 C.3 1 <0> -0.1407 26 C21 10.9319 -13.4580 4.4671 C.3 1 <0> -0.1042 27 C22 12.3143 -12.8552 4.7250 C.3 1 <0> -0.1202 28 C23 13.0969 -12.7937 3.4117 C.3 1 <0> -0.1204 29 C24 14.4793 -12.1909 3.6697 C.3 1 <0> -0.1200 30 C25 15.2620 -12.1295 2.3564 C.3 1 <0> -0.1211 31 C26 16.6444 -11.5267 2.6144 C.3 1 <0> -0.1204 32 C27 17.4270 -11.4652 1.3011 C.3 1 <0> -0.1214 33 C28 18.8094 -10.8624 1.5591 C.3 1 <0> -0.1212 34 C29 19.5921 -10.8009 0.2458 C.3 1 <0> -0.1262 35 C30 20.9745 -10.1981 0.5037 C.3 1 <0> -0.1543 36 O3 4.3166 -14.8831 7.1039 O.3 1 <0> -0.5468 37 H3 0.8538 1.7158 -0.4331 H 1 <0> 0.0533 38 H4 -0.6606 1.6587 -1.3668 H 1 <0> 0.0535 39 H5 -0.7117 1.6667 0.4124 H 1 <0> 0.0533 40 H6 -1.1221 -0.6103 -0.4796 H 1 <0> 0.0603 41 H7 0.4435 -0.5612 -1.3251 H 1 <0> 0.0603 42 H8 1.6084 -0.2926 0.8473 H 1 <0> 0.0605 43 H9 0.0428 -0.3417 1.6928 H 1 <0> 0.0605 44 H10 -0.3675 -2.6187 0.8008 H 1 <0> 0.0605 45 H11 1.1980 -2.5696 -0.0447 H 1 <0> 0.0605 46 H12 2.3629 -2.3010 2.1277 H 1 <0> 0.0604 47 H13 0.7974 -2.3501 2.9733 H 1 <0> 0.0604 48 H14 0.3871 -4.6270 2.0812 H 1 <0> 0.0604 49 H15 1.9526 -4.5779 1.2357 H 1 <0> 0.0604 50 H16 3.1175 -4.3093 3.4081 H 1 <0> 0.0602 51 H17 1.5520 -4.3585 4.2537 H 1 <0> 0.0604 52 H18 1.1416 -6.6354 3.3617 H 1 <0> 0.0605 53 H19 2.7072 -6.5863 2.5161 H 1 <0> 0.0604 54 H20 3.8721 -6.3177 4.6886 H 1 <0> 0.0602 55 H21 2.3065 -6.3668 5.5341 H 1 <0> 0.0606 56 H22 1.8962 -8.6438 4.6421 H 1 <0> 0.0610 57 H23 3.4617 -8.5947 3.7965 H 1 <0> 0.0605 58 H24 4.6266 -8.3261 5.9690 H 1 <0> 0.0605 59 H25 3.0611 -8.3752 6.8145 H 1 <0> 0.0617 60 H26 2.6508 -10.6522 5.9225 H 1 <0> 0.0634 61 H27 4.2163 -10.6030 5.0770 H 1 <0> 0.0614 62 H28 5.3812 -10.3344 7.2494 H 1 <0> 0.0643 63 H29 3.8157 -10.3836 8.0949 H 1 <0> 0.0733 64 H30 3.5088 -12.8112 7.1250 H 1 <0> 0.1181 65 H31 6.4773 -12.2822 7.4701 H 1 <0> 0.1145 66 H32 5.7206 -16.8001 6.0819 H 1 <0> 0.0599 67 H33 7.4395 -16.7085 5.6291 H 1 <0> 0.0517 68 H34 7.1344 -17.7451 7.7594 H 1 <0> 0.3820 69 H35 8.1690 -13.9935 7.4414 H 1 <0> 0.4041 70 H36 10.0372 -12.5132 6.1839 H 1 <0> 0.0933 71 H37 10.6884 -14.1401 6.4959 H 1 <0> 0.0942 72 H38 11.0439 -14.4643 4.0634 H 1 <0> 0.0690 73 H39 10.3926 -12.8374 3.7514 H 1 <0> 0.0692 74 H40 12.2023 -11.8489 5.1286 H 1 <0> 0.0619 75 H41 12.8535 -13.4758 5.4406 H 1 <0> 0.0621 76 H42 13.2089 -13.8000 3.0081 H 1 <0> 0.0619 77 H43 12.5577 -12.1731 2.6961 H 1 <0> 0.0619 78 H44 14.3673 -11.1846 4.0733 H 1 <0> 0.0605 79 H45 15.0186 -12.8115 4.3853 H 1 <0> 0.0605 80 H46 15.3740 -13.1358 1.9528 H 1 <0> 0.0607 81 H47 14.7227 -11.5089 1.6408 H 1 <0> 0.0607 82 H48 16.5324 -10.5204 3.0180 H 1 <0> 0.0603 83 H49 17.1836 -12.1473 3.3300 H 1 <0> 0.0603 84 H50 17.5390 -12.4715 0.8975 H 1 <0> 0.0606 85 H51 16.8878 -10.8446 0.5855 H 1 <0> 0.0606 86 H52 18.6974 -9.8561 1.9627 H 1 <0> 0.0604 87 H53 19.3487 -11.4830 2.2747 H 1 <0> 0.0605 88 H54 19.7041 -11.8072 -0.1578 H 1 <0> 0.0603 89 H55 19.0529 -10.1803 -0.4698 H 1 <0> 0.0603 90 H56 21.5137 -10.8188 1.2194 H 1 <0> 0.0533 91 H57 21.5321 -10.1544 -0.4318 H 1 <0> 0.0534 92 H58 20.8625 -9.1918 0.9074 H 1 <0> 0.0533 93 H59 3.9933 -14.6937 6.2125 H 1 <0> 0.3750 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 48 1 19 6 49 1 20 7 8 1 21 7 50 1 22 7 51 1 23 8 9 1 24 8 52 1 25 8 53 1 26 9 10 1 27 9 54 1 28 9 55 1 29 10 11 1 30 10 56 1 31 10 57 1 32 11 12 1 33 11 58 1 34 11 59 1 35 12 13 1 36 12 60 1 37 12 61 1 38 13 14 1 39 13 62 1 40 13 63 1 41 14 15 2 42 14 64 1 43 15 16 1 44 15 65 1 45 16 17 1 46 16 18 1 47 16 36 1 48 18 19 1 49 18 20 1 50 18 22 1 51 20 21 1 52 20 66 1 53 20 67 1 54 21 68 1 55 22 23 am 56 22 69 1 57 23 24 2 58 23 25 1 59 25 26 1 60 25 70 1 61 25 71 1 62 26 27 1 63 26 72 1 64 26 73 1 65 27 28 1 66 27 74 1 67 27 75 1 68 28 29 1 69 28 76 1 70 28 77 1 71 29 30 1 72 29 78 1 73 29 79 1 74 30 31 1 75 30 80 1 76 30 81 1 77 31 32 1 78 31 82 1 79 31 83 1 80 32 33 1 81 32 84 1 82 32 85 1 83 33 34 1 84 33 86 1 85 33 87 1 86 34 35 1 87 34 88 1 88 34 89 1 89 35 90 1 90 35 91 1 91 35 92 1 92 36 93 1 @MOLECULE ZINC04429016 23 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxyhexanal @ATOM 1 C1 1.3102 1.5483 2.4965 C.3 1 <0> -0.2162 2 C2 2.0100 1.0022 3.7143 C.2 1 <0> 0.3511 3 O1 2.3581 1.7496 4.5967 O.2 1 <0> -0.4587 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0897 5 H1 2.1644 0.0287 1.2309 H 1 <0> 0.1095 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0485 7 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1051 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0836 9 H3 2.1405 0.0421 -1.2675 H 1 <0> 0.1068 10 C6 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0442 11 O2 1.9039 1.0698 -3.6729 O.3 1 <0> -0.5652 12 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5282 13 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5476 14 O5 3.3610 1.7129 1.2285 O.3 1 <0> -0.5352 15 H4 1.2887 2.5469 2.5442 H 1 <0> 0.0804 16 H5 0.2907 1.1643 2.4605 H 1 <0> 0.1160 17 H6 2.2003 -0.0576 3.7979 H 1 <0> 0.0973 18 H7 0.2439 1.1907 -2.4488 H 1 <0> 0.0625 19 H8 1.2382 2.6642 -2.5400 H 1 <0> 0.0474 20 H9 1.4643 1.3154 -4.4984 H 1 <0> 0.3816 21 H10 3.3240 2.6932 -1.2645 H 1 <0> 0.3697 22 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3824 23 H12 3.3479 2.6798 1.2338 H 1 <0> 0.3753 @BOND 1 1 2 1 2 1 4 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 17 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 1 11 6 8 1 12 6 13 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC02512351 23 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxyhexanal @ATOM 1 C1 1.2513 1.4372 2.4933 C.3 1 <0> -0.2116 2 C2 2.0669 1.1095 3.7174 C.2 1 <0> 0.3473 3 O1 2.2592 1.9541 4.5587 O.2 1 <0> -0.4597 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0894 5 H1 3.0180 1.6389 1.2773 H 1 <0> 0.1188 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0465 7 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1131 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0841 9 H3 2.1405 0.0421 -1.2675 H 1 <0> 0.1142 10 C6 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0444 11 O2 1.9039 1.0698 -3.6729 O.3 1 <0> -0.5650 12 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5411 13 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5476 14 O5 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5473 15 H4 1.0184 2.4097 2.4985 H 1 <0> 0.0864 16 H5 0.3365 0.8445 2.4968 H 1 <0> 0.1081 17 H6 2.4794 0.1192 3.8422 H 1 <0> 0.1032 18 H7 0.2439 1.1907 -2.4488 H 1 <0> 0.0631 19 H8 1.2382 2.6642 -2.5400 H 1 <0> 0.0481 20 H9 1.4643 1.3154 -4.4984 H 1 <0> 0.3819 21 H10 3.3240 2.6932 -1.2645 H 1 <0> 0.3735 22 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3770 23 H12 1.4895 -0.8253 1.1328 H 1 <0> 0.3732 @BOND 1 1 2 1 2 1 4 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 17 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 1 11 6 8 1 12 6 13 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC01706804 23 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxyhexanal @ATOM 1 C1 1.2036 1.4640 -2.4970 C.3 1 <0> -0.2128 2 C2 1.9957 1.1495 -3.7399 C.2 1 <0> 0.3503 3 O1 1.5358 0.4123 -4.5786 O.2 1 <0> -0.4581 4 C3 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0872 5 H1 2.9933 1.6528 -1.3129 H 1 <0> 0.1174 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0432 7 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1206 8 C5 2.0636 1.1140 1.2377 C.3 1 <0> 0.0814 9 H3 3.0180 1.6389 1.2773 H 1 <0> 0.1144 10 C6 1.2513 1.4372 2.4933 C.3 1 <0> 0.0469 11 O2 2.0247 1.1264 3.6540 O.3 1 <0> -0.5656 12 O3 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5270 13 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5500 14 O5 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5342 15 H4 0.3644 0.9202 -2.4901 H 1 <0> 0.0850 16 H5 0.9498 2.5240 -2.4864 H 1 <0> 0.1095 17 H6 2.9746 1.5835 -3.8806 H 1 <0> 0.0975 18 H7 0.9974 2.4972 2.4989 H 1 <0> 0.0542 19 H8 0.3365 0.8445 2.4968 H 1 <0> 0.0542 20 H9 1.5711 1.3068 4.4888 H 1 <0> 0.3817 21 H10 1.4895 -0.8253 1.1328 H 1 <0> 0.3633 22 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3720 23 H12 1.4676 -0.8129 -1.1657 H 1 <0> 0.3689 @BOND 1 1 2 1 2 1 4 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 17 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 1 11 6 8 1 12 6 13 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC02558184 23 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxyhexanal @ATOM 1 C1 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.2141 2 C2 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.3474 3 O1 -2.0230 -2.5814 1.0170 O.2 1 <0> -0.4591 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0917 5 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1123 6 C4 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0466 7 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1144 8 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0811 9 H3 1.8990 1.7787 -0.9380 H 1 <0> 0.1203 10 C6 1.3991 3.5794 0.1337 C.3 1 <0> 0.0473 11 O2 2.7299 4.0841 0.0068 O.3 1 <0> -0.5655 12 O3 2.1416 1.4893 1.0933 O.3 1 <0> -0.5421 13 O4 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5484 14 O5 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5460 15 H4 -1.9258 -0.1458 0.7921 H 1 <0> 0.0919 16 H5 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1026 17 H6 -0.8544 -2.6251 -0.5834 H 1 <0> 0.1031 18 H7 0.7725 4.0058 -0.6498 H 1 <0> 0.0551 19 H8 0.9979 3.8536 1.1093 H 1 <0> 0.0551 20 H9 2.7945 5.0461 0.0817 H 1 <0> 0.3820 21 H10 1.7681 1.6951 1.9612 H 1 <0> 0.3681 22 H11 -0.2723 1.7023 2.0119 H 1 <0> 0.3776 23 H12 0.2557 -0.1806 -1.9994 H 1 <0> 0.3785 @BOND 1 1 2 1 2 1 4 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 17 1 7 4 5 1 8 4 6 1 9 4 14 1 10 6 7 1 11 6 8 1 12 6 13 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 @MOLECULE ZINC00895042 14 13 0 0 0 SMALL USER_CHARGES 2-amino-3-sulfanyl-propanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0816 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0060 3 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1504 4 C3 0.0000 1.0800 2.4877 C.2 1 <0> 0.4600 5 O1 0.7544 1.8127 3.0826 O.co2 1 <0> -0.6073 6 S1 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.2755 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1314 8 H3 1.0099 1.4631 0.0003 H 1 <0> 0.1062 9 H4 -1.2723 3.3983 2.0632 H 1 <0> 0.4366 10 H5 0.1882 3.4225 1.2680 H 1 <0> 0.4355 11 H6 -0.1764 1.1953 -2.4903 H 1 <0> 0.1298 12 O2 -0.1888 -0.1786 2.9142 O.co2 1 <0> -0.6933 13 N1 -0.7608 3.0524 1.2530 N.4 1 <0> -0.6254 14 H7 -1.2315 3.3718 0.3982 H 1 <0> 0.4273 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 12 1 10 6 11 1 11 9 13 1 12 10 13 1 13 13 14 1 @MOLECULE ZINC00006016 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0431 0.8944 0.4822 C.3 1 <0> -0.0460 2 N1 0.2923 -0.5243 0.3012 N.4 1 <0> -0.3822 3 C2 -0.9152 -1.3403 0.4858 C.3 1 <0> -0.0491 4 C3 0.8222 -0.7333 -1.0529 C.3 1 <0> -0.0098 5 C4 2.1250 0.0518 -1.2175 C.3 1 <0> -0.0437 6 H1 1.9501 1.1005 -0.9774 H 1 <0> 0.1096 7 C5 2.6050 -0.0643 -2.6413 C.ar 1 <0> -0.1365 8 C6 2.6097 -1.2959 -3.2697 C.ar 1 <0> -0.0779 9 C7 3.0496 -1.4050 -4.5747 C.ar 1 <0> -0.1472 10 C8 3.4865 -0.2776 -5.2548 C.ar 1 <0> 0.1482 11 C9 3.4804 0.9571 -4.6221 C.ar 1 <0> -0.2035 12 C10 3.0347 1.0618 -3.3187 C.ar 1 <0> -0.0577 13 O1 3.9202 -0.3824 -6.5385 O.3 1 <0> -0.3119 14 C11 4.3554 0.8199 -7.1765 C.3 1 <0> 0.0231 15 C12 3.1862 -0.5174 -0.2735 C.3 1 <0> 0.1312 16 C13 3.2983 -2.0287 -0.4841 C.3 1 <0> -0.1634 17 C14 4.3594 -2.5978 0.4598 C.3 1 <0> -0.1239 18 C15 5.7092 -1.9403 0.1655 C.3 1 <0> -0.1284 19 C16 5.5971 -0.4290 0.3761 C.3 1 <0> -0.1259 20 C17 4.5360 0.1401 -0.5679 C.3 1 <0> -0.1395 21 O2 2.8118 -0.2515 1.0797 O.3 1 <0> -0.5839 22 H2 0.8529 1.4999 0.3452 H 1 <0> 0.1236 23 H3 -0.7947 1.1866 -0.2512 H 1 <0> 0.1168 24 H4 -0.4363 1.0495 1.4869 H 1 <0> 0.1214 25 H5 -1.6668 -1.0481 -0.2476 H 1 <0> 0.1201 26 H6 -0.6664 -2.3929 0.3516 H 1 <0> 0.1194 27 H7 -1.3084 -1.1852 1.4906 H 1 <0> 0.1235 28 H8 1.0156 -1.7948 -1.2075 H 1 <0> 0.1314 29 H9 0.0938 -0.3862 -1.7857 H 1 <0> 0.1331 30 H10 2.2695 -2.1733 -2.7399 H 1 <0> 0.1307 31 H11 3.0538 -2.3674 -5.0649 H 1 <0> 0.1378 32 H12 3.8201 1.8363 -5.1494 H 1 <0> 0.1360 33 H13 3.0256 2.0234 -2.8272 H 1 <0> 0.1286 34 H14 3.5336 1.5354 -7.2025 H 1 <0> 0.0600 35 H15 5.1900 1.2454 -6.6192 H 1 <0> 0.0601 36 H16 4.6747 0.5961 -8.1943 H 1 <0> 0.1081 37 H17 2.3367 -2.4971 -0.2745 H 1 <0> 0.0631 38 H18 3.5838 -2.2315 -1.5163 H 1 <0> 0.0963 39 H19 4.0739 -2.3950 1.4920 H 1 <0> 0.0628 40 H20 4.4393 -3.6745 0.3097 H 1 <0> 0.0756 41 H21 6.4652 -2.3458 0.8379 H 1 <0> 0.0716 42 H22 5.9948 -2.1431 -0.8667 H 1 <0> 0.0685 43 H23 5.3115 -0.2262 1.4083 H 1 <0> 0.0633 44 H24 6.5587 0.0394 0.1664 H 1 <0> 0.0749 45 H25 4.8215 -0.0627 -1.6000 H 1 <0> 0.0842 46 H26 4.4561 1.2168 -0.4178 H 1 <0> 0.0748 47 H27 3.4404 -0.5850 1.7345 H 1 <0> 0.4019 48 H28 0.9880 -0.7947 0.9801 H 1 <0> 0.4309 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 48 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 7 1 16 5 15 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 30 1 21 9 10 ar 22 9 31 1 23 10 11 ar 24 10 13 1 25 11 12 ar 26 11 32 1 27 12 33 1 28 13 14 1 29 14 34 1 30 14 35 1 31 14 36 1 32 15 20 1 33 15 16 1 34 15 21 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 1 39 17 39 1 40 17 40 1 41 18 19 1 42 18 41 1 43 18 42 1 44 19 20 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 @MOLECULE ZINC05529858 55 58 0 0 0 SMALL USER_CHARGES 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.8954 3.6439 -1.2072 C.3 1 <0> -0.1560 2 C2 -0.5135 3.2517 -0.6807 C.3 1 <0> -0.0296 3 C3 -0.4275 1.7469 -0.7577 C.3 1 <0> -0.1094 4 C4 0.4896 1.1626 0.3163 C.3 1 <0> -0.1588 5 C5 -0.0067 1.6552 1.6625 C.2 1 <0> 0.3886 6 O1 -0.2356 0.8946 2.5797 O.2 1 <0> -0.4565 7 C6 -0.1678 3.1090 1.7867 C.2 1 <0> -0.2420 8 C7 -0.3949 3.8322 0.6939 C.2 1 <0> -0.0198 9 C8 -0.4980 5.3310 0.8386 C.3 1 <0> -0.0976 10 C9 0.5360 5.9508 -0.1077 C.3 1 <0> -0.1120 11 C10 0.3147 5.4429 -1.5340 C.3 1 <0> -0.0740 12 H1 -0.7142 5.6681 -1.8143 H 1 <0> 0.0765 13 C11 0.5109 3.9274 -1.5945 C.3 1 <0> -0.0639 14 H2 1.5208 3.6703 -1.2750 H 1 <0> 0.0781 15 C12 0.2810 3.4523 -3.0338 C.3 1 <0> -0.1243 16 C13 1.3334 4.0906 -3.9354 C.3 1 <0> -0.0924 17 C14 1.1892 5.6147 -3.9360 C.3 1 <0> -0.0269 18 C15 1.2279 6.1622 -2.4995 C.3 1 <0> -0.0760 19 H3 0.9570 7.2180 -2.5130 H 1 <0> 0.0760 20 C16 2.7098 6.0280 -2.1023 C.3 1 <0> -0.1127 21 C17 3.4653 6.4197 -3.3931 C.3 1 <0> -0.1482 22 C18 2.4907 6.1837 -4.5620 C.3 1 <0> 0.0961 23 C19 2.2007 7.4840 -5.2664 C.2 1 <0> 0.3327 24 O2 2.2446 8.5246 -4.6553 O.2 1 <0> -0.4154 25 C20 1.8562 7.4856 -6.7335 C.3 1 <0> 0.0353 26 O3 1.6258 8.8276 -7.1672 O.3 1 <0> -0.5576 27 O4 3.0459 5.2411 -5.4813 O.3 1 <0> -0.5381 28 C21 -0.0585 6.0672 -4.6972 C.3 1 <0> -0.1513 29 H4 -2.6646 3.1805 -0.5893 H 1 <0> 0.0558 30 H5 -2.0041 4.7278 -1.1705 H 1 <0> 0.0661 31 H6 -2.0022 3.3027 -2.2369 H 1 <0> 0.0690 32 H7 -0.0469 1.4645 -1.7392 H 1 <0> 0.0889 33 H8 -1.4272 1.3304 -0.6335 H 1 <0> 0.0716 34 H9 0.4580 0.1640 0.2743 H 1 <0> 0.0818 35 H10 1.5128 1.5010 0.1530 H 1 <0> 0.0977 36 H11 -0.1213 3.5823 2.7564 H 1 <0> 0.1351 37 H12 -0.2804 5.6223 1.8662 H 1 <0> 0.0794 38 H13 -1.4983 5.6653 0.5634 H 1 <0> 0.0835 39 H14 1.5380 5.6765 0.2223 H 1 <0> 0.0687 40 H15 0.4365 7.0361 -0.0910 H 1 <0> 0.0706 41 H16 0.3707 2.3670 -3.0791 H 1 <0> 0.0720 42 H17 -0.7145 3.7507 -3.3625 H 1 <0> 0.0714 43 H18 2.3264 3.8237 -3.5735 H 1 <0> 0.0705 44 H19 1.2099 3.7175 -4.9520 H 1 <0> 0.0714 45 H20 2.9399 5.0008 -1.8195 H 1 <0> 0.0741 46 H21 2.9557 6.7127 -1.2907 H 1 <0> 0.0725 47 H22 4.3499 5.7942 -3.5124 H 1 <0> 0.0812 48 H23 3.7530 7.4703 -3.3531 H 1 <0> 0.0811 49 H24 2.6140 7.0924 -7.2542 H 1 <0> 0.0723 50 H25 0.9567 6.8918 -6.8961 H 1 <0> 0.0850 51 H26 1.3985 8.9047 -8.1039 H 1 <0> 0.3867 52 H27 3.8619 5.5395 -5.9058 H 1 <0> 0.3790 53 H28 -0.9457 5.6479 -4.2225 H 1 <0> 0.0716 54 H29 -0.1185 7.1554 -4.6824 H 1 <0> 0.0573 55 H30 -0.0003 5.7205 -5.7290 H 1 <0> 0.0650 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 22 1 37 17 18 1 38 17 28 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 27 1 49 23 24 2 50 23 25 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC04095597 20 20 0 0 0 SMALL USER_CHARGES 3-(4-hydroxy-3,5-diiodo-phenyl)-2-oxo-propanoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0446 2 C2 -1.2196 1.7501 0.0173 C.ar 1 <0> -0.0619 3 C3 -1.2419 3.1325 0.0298 C.ar 1 <0> -0.0451 4 C4 -0.0571 3.8441 0.0223 C.ar 1 <0> -0.1232 5 C5 1.1556 3.1699 0.0076 C.ar 1 <0> 0.1611 6 C6 1.1752 1.7825 0.0004 C.ar 1 <0> -0.1235 7 I1 3.0035 0.7598 -0.0211 I 1 <0> -0.0228 8 O1 2.3222 3.8673 0.0006 O.3 1 <0> -0.4754 9 I2 -0.0921 5.9388 0.0339 I 1 <0> -0.0228 10 C7 -2.5131 0.9770 0.0197 C.3 1 <0> -0.1208 11 C8 -2.9373 0.7120 1.4413 C.2 1 <0> 0.3231 12 O2 -2.2591 1.1100 2.3581 O.2 1 <0> -0.4347 13 C9 -4.1939 -0.0413 1.7160 C.2 1 <0> 0.4311 14 O3 -4.8748 -0.4409 0.7956 O.co2 1 <0> -0.6080 15 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1394 16 H2 -2.1860 3.6568 0.0413 H 1 <0> 0.1389 17 H3 2.6519 4.0736 -0.8847 H 1 <0> 0.3911 18 H4 -3.2204 1.5092 -0.4456 H 1 <0> 0.1011 19 H5 -2.3709 0.0293 -0.4996 H 1 <0> 0.1125 20 O4 -4.5727 -0.2780 2.9857 O.co2 1 <0> -0.7155 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 17 1 14 10 11 1 15 10 18 1 16 10 19 1 17 11 12 2 18 11 13 1 19 13 14 2 20 13 20 1 @MOLECULE ZINC04654971 65 64 0 0 0 SMALL USER_CHARGES [(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate @ATOM 1 C1 14.6794 14.6168 -7.0373 C.3 1 <0> -0.1543 2 C2 13.6404 13.5608 -7.4194 C.3 1 <0> -0.1259 3 C3 12.2432 14.1834 -7.3833 C.3 1 <0> -0.1214 4 C4 11.2042 13.1273 -7.7654 C.3 1 <0> -0.1145 5 C5 9.8071 13.7499 -7.7293 C.3 1 <0> -0.1026 6 C6 8.7837 12.7097 -8.1057 C.2 1 <0> -0.1580 7 C7 7.7530 12.4929 -7.3267 C.2 1 <0> -0.1534 8 C8 7.5009 13.3911 -6.1432 C.3 1 <0> -0.0836 9 C9 6.0927 13.9241 -6.2081 C.2 1 <0> -0.1510 10 C10 5.2922 13.7861 -5.1803 C.2 1 <0> -0.1523 11 C11 5.8265 13.2557 -3.8749 C.3 1 <0> -0.0838 12 C12 5.4730 14.2094 -2.7628 C.2 1 <0> -0.1511 13 C13 4.8456 13.7718 -1.6994 C.2 1 <0> -0.1519 14 C14 4.6228 12.2933 -1.5110 C.3 1 <0> -0.0844 15 C15 5.1235 11.8790 -0.1513 C.2 1 <0> -0.1495 16 C16 4.3324 11.2335 0.6693 C.2 1 <0> -0.1588 17 C17 2.9813 10.7608 0.1978 C.3 1 <0> -0.1013 18 C18 2.8284 9.2691 0.5016 C.3 1 <0> -0.1036 19 C19 1.4568 8.7891 0.0228 C.3 1 <0> -0.1143 20 C20 1.3061 7.3198 0.3220 C.2 1 <0> 0.4607 21 O1 2.2037 6.7183 0.8626 O.2 1 <0> -0.5078 22 O2 0.1748 6.6794 -0.0121 O.3 1 <0> -0.3462 23 C21 0.0994 5.2648 0.3063 C.3 1 <0> 0.0369 24 C22 -1.2535 4.7116 -0.1461 C.3 1 <0> 0.1088 25 H1 -2.0545 5.3008 0.3003 H 1 <0> 0.1179 26 C23 -1.3833 3.2538 0.3000 C.3 1 <0> 0.0483 27 O3 -2.6904 2.7726 -0.0193 O.3 1 <0> -0.5604 28 O4 -1.3456 4.7839 -1.5702 O.3 1 <0> -0.5422 29 H2 14.6324 15.4453 -7.7441 H 1 <0> 0.0534 30 H3 14.4713 14.9843 -6.0324 H 1 <0> 0.0534 31 H4 15.6747 14.1733 -7.0630 H 1 <0> 0.0535 32 H5 13.6874 12.7323 -6.7126 H 1 <0> 0.0605 33 H6 13.8485 13.1933 -8.4243 H 1 <0> 0.0605 34 H7 12.1962 15.0118 -8.0901 H 1 <0> 0.0614 35 H8 12.0351 14.5508 -6.3784 H 1 <0> 0.0610 36 H9 11.2512 12.2989 -7.0586 H 1 <0> 0.0619 37 H10 11.4123 12.7598 -8.7703 H 1 <0> 0.0617 38 H11 9.7601 14.5783 -8.4361 H 1 <0> 0.0689 39 H12 9.5990 14.1174 -6.7244 H 1 <0> 0.0756 40 H13 8.9000 12.1430 -9.0177 H 1 <0> 0.1089 41 H14 7.0840 11.6705 -7.5327 H 1 <0> 0.1086 42 H15 8.2053 14.2227 -6.1616 H 1 <0> 0.0838 43 H16 7.6325 12.8237 -5.2219 H 1 <0> 0.0827 44 H17 5.7436 14.4197 -7.1018 H 1 <0> 0.1098 45 H18 4.2493 14.0526 -5.2686 H 1 <0> 0.1101 46 H19 6.9102 13.1577 -3.9388 H 1 <0> 0.0833 47 H20 5.3849 12.2802 -3.6711 H 1 <0> 0.0834 48 H21 5.7370 15.2536 -2.8427 H 1 <0> 0.1100 49 H22 4.4881 14.4706 -0.9576 H 1 <0> 0.1101 50 H23 5.1643 11.7433 -2.2807 H 1 <0> 0.0836 51 H24 3.5580 12.0735 -1.5885 H 1 <0> 0.0843 52 H25 6.1346 12.1143 0.1465 H 1 <0> 0.1099 53 H26 4.6483 11.0401 1.6838 H 1 <0> 0.1109 54 H27 2.8940 10.9237 -0.8764 H 1 <0> 0.0792 55 H28 2.2005 11.3187 0.7146 H 1 <0> 0.0736 56 H29 2.9158 9.1062 1.5758 H 1 <0> 0.0732 57 H30 3.6093 8.7111 -0.0152 H 1 <0> 0.0735 58 H31 1.3694 8.9520 -1.0514 H 1 <0> 0.1081 59 H32 0.6759 9.3471 0.5396 H 1 <0> 0.1081 60 H33 0.2063 5.1284 1.3824 H 1 <0> 0.0827 61 H34 0.8998 4.7333 -0.2086 H 1 <0> 0.0769 62 H35 -1.2246 3.1877 1.3763 H 1 <0> 0.0600 63 H36 -0.6374 2.6484 -0.2151 H 1 <0> 0.0543 64 H37 -2.8440 1.8526 0.2358 H 1 <0> 0.3849 65 H38 -0.6622 4.2815 -2.0346 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 2 18 6 40 1 19 7 8 1 20 7 41 1 21 8 9 1 22 8 42 1 23 8 43 1 24 9 10 2 25 9 44 1 26 10 11 1 27 10 45 1 28 11 12 1 29 11 46 1 30 11 47 1 31 12 13 2 32 12 48 1 33 13 14 1 34 13 49 1 35 14 15 1 36 14 50 1 37 14 51 1 38 15 16 2 39 15 52 1 40 16 17 1 41 16 53 1 42 17 18 1 43 17 54 1 44 17 55 1 45 18 19 1 46 18 56 1 47 18 57 1 48 19 20 1 49 19 58 1 50 19 59 1 51 20 21 2 52 20 22 1 53 22 23 1 54 23 24 1 55 23 60 1 56 23 61 1 57 24 25 1 58 24 26 1 59 24 28 1 60 26 27 1 61 26 62 1 62 26 63 1 63 27 64 1 64 28 65 1 @MOLECULE ZINC05273623 53 53 0 0 0 SMALL USER_CHARGES 7-[2-(3-hydroxyoct-1-enyl)-5-oxo-1-cyclopentenyl]hept-5-enoic acid @ATOM 1 C1 -8.8578 -7.7383 4.4784 C.3 1 <0> -0.1538 2 C2 -8.5127 -6.2480 4.4509 C.3 1 <0> -0.1263 3 C3 -7.0124 -6.0675 4.6905 C.3 1 <0> -0.1204 4 C4 -6.6672 -4.5772 4.6630 C.3 1 <0> -0.1180 5 C5 -5.1669 -4.3967 4.9026 C.3 1 <0> -0.1474 6 C6 -4.8217 -2.9064 4.8751 C.3 1 <0> 0.1332 7 H1 -5.1677 -2.4705 3.9379 H 1 <0> 0.1055 8 C7 -3.3289 -2.7343 4.9882 C.2 1 <0> -0.1604 9 C8 -2.6515 -2.1207 4.0140 C.2 1 <0> -0.1003 10 C9 -1.2041 -1.9539 4.1236 C.2 1 <0> -0.0225 11 C10 -0.4194 -1.3531 3.2056 C.2 1 <0> -0.1885 12 C11 0.9344 -1.3385 3.5678 C.2 1 <0> 0.3856 13 O1 1.8396 -0.8624 2.9125 O.2 1 <0> -0.4386 14 C12 1.0776 -2.0134 4.9140 C.3 1 <0> -0.1736 15 C13 -0.3589 -2.4281 5.2823 C.3 1 <0> -0.0971 16 C14 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.0490 17 C15 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1791 18 C16 -0.6585 1.5768 1.2889 C.2 1 <0> -0.1242 19 C17 0.0701 1.0991 0.0593 C.3 1 <0> -0.1041 20 C18 -0.4870 1.8136 -1.1735 C.3 1 <0> -0.0913 21 C19 0.2528 1.3286 -2.4219 C.3 1 <0> -0.1582 22 C20 -0.2960 2.0325 -3.6362 C.2 1 <0> 0.4579 23 O2 -1.1873 2.8392 -3.5155 O.co2 1 <0> -0.6425 24 O3 -5.4614 -2.2490 5.9709 O.3 1 <0> -0.5525 25 H2 -8.5924 -8.1549 5.4501 H 1 <0> 0.0523 26 H3 -9.9267 -7.8669 4.3077 H 1 <0> 0.0530 27 H4 -8.3004 -8.2549 3.6971 H 1 <0> 0.0534 28 H5 -9.0701 -5.7315 5.2323 H 1 <0> 0.0607 29 H6 -8.7781 -5.8315 3.4793 H 1 <0> 0.0616 30 H7 -6.4549 -6.5840 3.9092 H 1 <0> 0.0607 31 H8 -6.7469 -6.4841 5.6622 H 1 <0> 0.0594 32 H9 -7.2247 -4.0606 5.4444 H 1 <0> 0.0688 33 H10 -6.9327 -4.1606 3.6914 H 1 <0> 0.0631 34 H11 -4.6094 -4.9132 4.1213 H 1 <0> 0.0742 35 H12 -4.9014 -4.8132 5.8743 H 1 <0> 0.0666 36 H13 -2.8066 -3.1071 5.8570 H 1 <0> 0.1183 37 H14 -3.1737 -1.7479 3.1452 H 1 <0> 0.1302 38 H15 1.4723 -1.3694 5.5694 H 1 <0> 0.0944 39 H16 1.7193 -2.8908 4.8335 H 1 <0> 0.1033 40 H17 -0.6707 -1.9388 6.2050 H 1 <0> 0.0919 41 H18 -0.4273 -3.5112 5.3840 H 1 <0> 0.0925 42 H19 -1.8742 -1.2605 1.6470 H 1 <0> 0.0773 43 H20 -0.2081 -0.9081 1.1292 H 1 <0> 0.0935 44 H21 -1.8205 1.0500 2.9228 H 1 <0> 0.1047 45 H22 -0.7375 2.6344 1.4930 H 1 <0> 0.1088 46 H23 -0.0687 0.0235 -0.0504 H 1 <0> 0.0702 47 H24 1.1329 1.3200 0.1580 H 1 <0> 0.0688 48 H25 -1.5498 1.5927 -1.2722 H 1 <0> 0.0597 49 H26 -0.3481 2.8892 -1.0638 H 1 <0> 0.0598 50 H27 1.3156 1.5496 -2.3232 H 1 <0> 0.0626 51 H28 0.1139 0.2531 -2.5316 H 1 <0> 0.0616 52 H29 -5.2002 -2.5864 6.8387 H 1 <0> 0.3738 53 O4 0.2054 1.7631 -4.8518 O.co2 1 <0> -0.7796 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 8 1 19 6 24 1 20 8 9 2 21 8 36 1 22 9 10 1 23 9 37 1 24 10 15 1 25 10 11 2 26 11 12 1 27 11 16 1 28 12 13 2 29 12 14 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 40 1 34 15 41 1 35 16 17 1 36 16 42 1 37 16 43 1 38 17 18 2 39 17 44 1 40 18 19 1 41 18 45 1 42 19 20 1 43 19 46 1 44 19 47 1 45 20 21 1 46 20 48 1 47 20 49 1 48 21 22 1 49 21 50 1 50 21 51 1 51 22 23 2 52 22 53 1 53 24 52 1 @MOLECULE ZINC01532902 21 20 0 0 0 SMALL USER_CHARGES 2-hydroxybutane-1,2,4-tricarboxylic acid @ATOM 1 C1 -4.9601 0.6709 0.1549 C.3 1 <0> -0.1446 2 C2 -3.8141 1.6767 0.0293 C.3 1 <0> -0.0983 3 C3 -2.4788 0.9298 0.0189 C.3 1 <0> 0.0995 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1650 5 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4631 6 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.5951 7 C6 -2.3814 0.0579 1.2442 C.2 1 <0> 0.5143 8 O2 -2.2553 -1.1380 1.1262 O.co2 1 <0> -0.6235 9 O3 -2.3975 0.1157 -1.1528 O.3 1 <0> -0.5253 10 C7 -6.2753 1.4066 0.1652 C.2 1 <0> 0.4686 11 O4 -6.2941 2.6117 0.0806 O.co2 1 <0> -0.6535 12 H1 -4.9348 -0.0163 -0.6907 H 1 <0> 0.0597 13 H2 -4.8506 0.1094 1.0828 H 1 <0> 0.0695 14 H3 -3.8394 2.3639 0.8749 H 1 <0> 0.0639 15 H4 -3.9235 2.2382 -0.8986 H 1 <0> 0.0386 16 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0702 17 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0441 18 H7 -2.4535 0.6117 -1.9810 H 1 <0> 0.3298 19 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.8217 20 O6 -2.4347 0.6098 2.4666 O.co2 1 <0> -0.7935 21 O7 -7.4259 0.7230 0.2682 O.co2 1 <0> -0.8008 @BOND 1 1 2 1 2 1 10 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 7 1 10 3 9 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 2 15 5 19 1 16 7 8 2 17 7 20 1 18 9 18 1 19 10 11 2 20 10 21 1 @MOLECULE ZINC08195646 79 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5138 -0.9632 -2.9191 C.3 1 <0> -0.1543 2 C2 -1.2982 -2.4669 -2.7369 C.3 1 <0> -0.1261 3 C3 -0.6208 -2.7255 -1.3896 C.3 1 <0> -0.1213 4 C4 -0.4052 -4.2292 -1.2074 C.3 1 <0> -0.1212 5 C5 0.2722 -4.4878 0.1399 C.3 1 <0> -0.1207 6 C6 0.4877 -5.9915 0.3221 C.3 1 <0> -0.1206 7 C7 1.1651 -6.2500 1.6694 C.3 1 <0> -0.1206 8 C8 1.3807 -7.7538 1.8516 C.3 1 <0> -0.1206 9 C9 2.0581 -8.0123 3.1989 C.3 1 <0> -0.1205 10 C10 2.2737 -9.5161 3.3811 C.3 1 <0> -0.1207 11 C11 2.9511 -9.7746 4.7284 C.3 1 <0> -0.1204 12 C12 3.1666 -11.2783 4.9106 C.3 1 <0> -0.1209 13 C13 3.8440 -11.5369 6.2579 C.3 1 <0> -0.1204 14 C14 4.0596 -13.0406 6.4401 C.3 1 <0> -0.1200 15 C15 4.7370 -13.2992 7.7874 C.3 1 <0> -0.1203 16 C16 4.9526 -14.8029 7.9696 C.3 1 <0> -0.1090 17 C17 5.6300 -15.0615 9.3169 C.3 1 <0> -0.1195 18 C18 5.8423 -16.5426 9.4964 C.2 1 <0> 0.4600 19 O1 5.4881 -17.3124 8.6351 O.2 1 <0> -0.5059 20 O2 6.4248 -17.0066 10.6131 O.3 1 <0> -0.3235 21 C19 6.5116 -18.4256 10.7580 C.3 1 <0> 0.1062 22 H1 6.9623 -18.6656 11.7209 H 1 <0> 0.1333 23 C20 5.1088 -19.0323 10.6861 C.3 1 <0> -0.2277 24 C21 4.2982 -18.5647 11.8673 C.2 1 <0> 0.4912 25 O3 4.7675 -17.7516 12.6453 O.co2 1 <0> -0.6846 26 O4 3.1730 -18.9994 12.0450 O.co2 1 <0> -0.6837 27 C22 7.3744 -19.0013 9.6333 C.3 1 <0> -0.0545 28 N1 8.7648 -18.5606 9.8083 N.4 1 <0> -0.2677 29 C23 9.2848 -19.0749 11.0823 C.3 1 <0> -0.0528 30 C24 9.5840 -19.0738 8.7021 C.3 1 <0> -0.0428 31 C25 8.8159 -17.0925 9.8154 C.3 1 <0> -0.0552 32 H2 -0.5513 -0.4523 -2.8924 H 1 <0> 0.0532 33 H3 -1.9964 -0.7790 -3.8789 H 1 <0> 0.0534 34 H4 -2.1472 -0.5870 -2.1158 H 1 <0> 0.0534 35 H5 -2.2607 -2.9778 -2.7636 H 1 <0> 0.0603 36 H6 -0.6647 -2.8431 -3.5402 H 1 <0> 0.0601 37 H7 0.3417 -2.2146 -1.3629 H 1 <0> 0.0604 38 H8 -1.2542 -2.3493 -0.5863 H 1 <0> 0.0607 39 H9 -1.3677 -4.7401 -1.2341 H 1 <0> 0.0606 40 H10 0.2282 -4.6054 -2.0107 H 1 <0> 0.0603 41 H11 1.2347 -3.9769 0.1666 H 1 <0> 0.0602 42 H12 -0.3613 -4.1115 0.9432 H 1 <0> 0.0606 43 H13 -0.4748 -6.5024 0.2954 H 1 <0> 0.0605 44 H14 1.1212 -6.3677 -0.4812 H 1 <0> 0.0601 45 H15 2.1276 -5.7392 1.6961 H 1 <0> 0.0601 46 H16 0.5317 -5.8738 2.4727 H 1 <0> 0.0606 47 H17 0.4182 -8.2647 1.8249 H 1 <0> 0.0606 48 H18 2.0141 -8.1300 1.0483 H 1 <0> 0.0600 49 H19 3.0206 -7.5014 3.2256 H 1 <0> 0.0599 50 H20 1.4246 -7.6361 4.0022 H 1 <0> 0.0607 51 H21 1.3112 -10.0269 3.3544 H 1 <0> 0.0608 52 H22 2.9071 -9.8923 2.5778 H 1 <0> 0.0598 53 H23 3.9136 -9.2637 4.7551 H 1 <0> 0.0598 54 H24 2.3176 -9.3984 5.5317 H 1 <0> 0.0611 55 H25 2.2041 -11.7892 4.8839 H 1 <0> 0.0614 56 H26 3.8001 -11.6546 4.1073 H 1 <0> 0.0597 57 H27 4.8065 -11.0260 6.2846 H 1 <0> 0.0601 58 H28 3.2106 -11.1607 7.0612 H 1 <0> 0.0625 59 H29 3.0971 -13.5515 6.4134 H 1 <0> 0.0639 60 H30 4.6930 -13.4168 5.6368 H 1 <0> 0.0605 61 H31 5.6995 -12.7883 7.8141 H 1 <0> 0.0630 62 H32 4.1035 -12.9230 8.5907 H 1 <0> 0.0676 63 H33 3.9901 -15.3138 7.9429 H 1 <0> 0.0753 64 H34 5.5860 -15.1791 7.1663 H 1 <0> 0.0682 65 H35 6.5924 -14.5506 9.3436 H 1 <0> 0.1025 66 H36 4.9965 -14.6852 10.1202 H 1 <0> 0.1151 67 H37 4.6227 -18.7153 9.7635 H 1 <0> 0.0971 68 H38 5.1819 -20.1197 10.7033 H 1 <0> 0.0800 69 H39 7.3318 -20.0901 9.6636 H 1 <0> 0.1379 70 H40 7.0001 -18.6497 8.6719 H 1 <0> 0.1487 71 H41 9.2469 -20.1642 11.0770 H 1 <0> 0.1206 72 H42 10.3165 -18.7479 11.2121 H 1 <0> 0.1209 73 H43 8.6770 -18.6941 11.9030 H 1 <0> 0.1281 74 H44 9.1982 -18.6922 7.7568 H 1 <0> 0.1169 75 H45 10.6157 -18.7468 8.8320 H 1 <0> 0.1193 76 H46 9.5461 -20.1631 8.6968 H 1 <0> 0.1190 77 H47 8.3574 -16.7175 10.7303 H 1 <0> 0.1442 78 H48 9.8545 -16.7649 9.7687 H 1 <0> 0.1171 79 H49 8.2739 -16.7059 8.9524 H 1 <0> 0.1075 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 41 1 16 5 42 1 17 6 7 1 18 6 43 1 19 6 44 1 20 7 8 1 21 7 45 1 22 7 46 1 23 8 9 1 24 8 47 1 25 8 48 1 26 9 10 1 27 9 49 1 28 9 50 1 29 10 11 1 30 10 51 1 31 10 52 1 32 11 12 1 33 11 53 1 34 11 54 1 35 12 13 1 36 12 55 1 37 12 56 1 38 13 14 1 39 13 57 1 40 13 58 1 41 14 15 1 42 14 59 1 43 14 60 1 44 15 16 1 45 15 61 1 46 15 62 1 47 16 17 1 48 16 63 1 49 16 64 1 50 17 18 1 51 17 65 1 52 17 66 1 53 18 19 2 54 18 20 1 55 20 21 1 56 21 22 1 57 21 23 1 58 21 27 1 59 23 24 1 60 23 67 1 61 23 68 1 62 24 25 2 63 24 26 1 64 27 28 1 65 27 69 1 66 27 70 1 67 28 29 1 68 28 30 1 69 28 31 1 70 29 71 1 71 29 72 1 72 29 73 1 73 30 74 1 74 30 75 1 75 30 76 1 76 31 77 1 77 31 78 1 78 31 79 1 @MOLECULE ZINC00155654 22 23 0 0 0 SMALL USER_CHARGES (E)-3-(1H-indol-3-yl)prop-2-enoic acid @ATOM 1 C1 -0.6287 -2.3147 -0.0044 C.ar 1 <0> -0.1516 2 C2 0.7099 -2.6790 -0.0196 C.ar 1 <0> -0.1046 3 C3 1.6986 -1.7193 -0.0239 C.ar 1 <0> -0.1340 4 C4 1.3571 -0.3707 -0.0129 C.ar 1 <0> 0.0888 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0924 6 C6 -0.9869 -0.9843 0.0062 C.ar 1 <0> -0.0654 7 C7 -0.0179 1.4711 0.0101 C.2 1 <0> -0.1300 8 C8 1.2881 1.8753 -0.0002 C.2 1 <0> 0.0540 9 N1 2.1018 0.7911 -0.0138 N.pl3 1 <0> -0.5889 10 H1 3.0711 0.8269 -0.0228 H 1 <0> 0.4137 11 C9 -1.2014 2.3313 0.0206 C.2 1 <0> -0.0631 12 C10 -1.0593 3.6797 0.0273 C.2 1 <0> -0.1692 13 C11 -2.2017 4.5101 0.0374 C.2 1 <0> 0.4722 14 O1 -3.3138 4.0153 0.0402 O.co2 1 <0> -0.6423 15 H2 -1.3934 -3.0773 -0.0012 H 1 <0> 0.1211 16 H3 0.9796 -3.7247 -0.0285 H 1 <0> 0.1214 17 H4 2.7376 -2.0137 -0.0361 H 1 <0> 0.1159 18 H5 -2.0295 -0.7031 0.0180 H 1 <0> 0.1255 19 H6 1.6211 2.9027 0.0018 H 1 <0> 0.1758 20 H7 -2.1881 1.8923 0.0231 H 1 <0> 0.1258 21 H8 -0.0726 4.1187 0.0248 H 1 <0> 0.0994 22 O2 -2.0603 5.8526 0.0440 O.co2 1 <0> -0.7722 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 2 19 11 20 1 20 12 13 1 21 12 21 1 22 13 14 2 23 13 22 1 @MOLECULE ZINC00213065 18 18 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)acetic acid @ATOM 1 C1 -2.9894 0.5002 -1.1792 C.ar 1 <0> -0.1011 2 C2 -4.0234 -0.4159 -1.1819 C.ar 1 <0> -0.1418 3 C3 -4.5396 -0.8811 0.0188 C.ar 1 <0> 0.0749 4 C4 -4.0120 -0.4290 1.2196 C.ar 1 <0> -0.1419 5 C5 -2.9743 0.4829 1.2169 C.ar 1 <0> -0.1008 6 C6 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0352 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1323 8 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4646 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6297 10 O2 -5.5602 -1.7785 0.0187 O.3 1 <0> -0.5015 11 H1 -2.5903 0.8663 -2.1136 H 1 <0> 0.1211 12 H2 -4.4324 -0.7664 -2.1180 H 1 <0> 0.1211 13 H3 -4.4124 -0.7894 2.1556 H 1 <0> 0.1211 14 H4 -2.5630 0.8349 2.1514 H 1 <0> 0.1211 15 H5 -1.3915 2.5607 0.9126 H 1 <0> 0.0766 16 H6 -1.4000 2.5704 -0.8673 H 1 <0> 0.0768 17 H7 -6.4389 -1.3748 0.0253 H 1 <0> 0.3792 18 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7721 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 18 1 18 10 17 1 @MOLECULE ZINC03871839 56 56 0 0 0 SMALL USER_CHARGES benzyl [1-(1-formylpentylcarbamoyl)-3-methyl-butyl]aminoformate @ATOM 1 C1 0.0533 1.9073 4.6802 C.3 1 <0> -0.1546 2 C2 -0.6244 2.3248 3.3736 C.3 1 <0> -0.1245 3 C3 0.1288 1.7135 2.1904 C.3 1 <0> -0.1233 4 C4 -0.5489 2.1309 0.8838 C.3 1 <0> -0.1244 5 C5 0.2043 1.5196 -0.2994 C.3 1 <0> 0.0877 6 H1 1.1689 1.7785 -0.2501 H 1 <0> 0.1097 7 C6 -0.3873 2.0287 -1.5886 C.2 1 <0> 0.3263 8 O1 -0.8580 1.2524 -2.3849 O.2 1 <0> -0.4409 9 N1 0.0873 0.0601 -0.2512 N.am 1 <0> -0.7114 10 C7 1.0256 -0.7109 -0.8357 C.2 1 <0> 0.5210 11 O2 1.9316 -0.1971 -1.4570 O.2 1 <0> -0.5287 12 C8 0.9490 -2.2112 -0.7172 C.3 1 <0> 0.1438 13 H2 -0.0365 -2.5510 -1.0358 H 1 <0> 0.1244 14 C9 1.1836 -2.6205 0.7382 C.3 1 <0> -0.1240 15 C10 0.0152 -2.1360 1.5990 C.3 1 <0> -0.1110 16 C11 -1.2555 -2.8923 1.2063 C.3 1 <0> -0.1580 17 C12 0.3271 -2.3944 3.0744 C.3 1 <0> -0.1450 18 N2 1.9743 -2.8212 -1.5674 N.am 1 <0> -0.6942 19 C13 1.7722 -4.0452 -2.0942 C.2 1 <0> 0.6544 20 O3 0.7045 -4.6043 -1.9399 O.2 1 <0> -0.5693 21 O4 2.7533 -4.6483 -2.7916 O.3 1 <0> -0.3610 22 C14 2.4653 -5.9657 -3.3301 C.3 1 <0> 0.1304 23 C15 3.6713 -6.4790 -4.0738 C.ar 1 <0> -0.1024 24 C16 3.8135 -6.2181 -5.4238 C.ar 1 <0> -0.0926 25 C17 4.9222 -6.6848 -6.1050 C.ar 1 <0> -0.1232 26 C18 5.8836 -7.4210 -5.4383 C.ar 1 <0> -0.1067 27 C19 5.7386 -7.6868 -4.0895 C.ar 1 <0> -0.1237 28 C20 4.6326 -7.2156 -3.4072 C.ar 1 <0> -0.0928 29 H3 0.0417 0.8207 4.7645 H 1 <0> 0.0544 30 H4 1.0843 2.2611 4.6839 H 1 <0> 0.0541 31 H5 -0.4832 2.3429 5.5231 H 1 <0> 0.0549 32 H6 -0.6128 3.4115 3.2893 H 1 <0> 0.0634 33 H7 -1.6554 1.9711 3.3699 H 1 <0> 0.0625 34 H8 0.1172 0.6268 2.2747 H 1 <0> 0.0683 35 H9 1.1598 2.0672 2.1941 H 1 <0> 0.0679 36 H10 -0.5373 3.2176 0.7995 H 1 <0> 0.0921 37 H11 -1.5799 1.7772 0.8801 H 1 <0> 0.0760 38 H12 -0.3902 3.0877 -1.8003 H 1 <0> 0.1065 39 H13 -0.6656 -0.3515 0.2014 H 1 <0> 0.4087 40 H14 1.2570 -3.7061 0.8031 H 1 <0> 0.0855 41 H15 2.1098 -2.1717 1.0971 H 1 <0> 0.0753 42 H16 -0.1342 -1.0679 1.4408 H 1 <0> 0.0802 43 H17 -2.1033 -2.4915 1.7620 H 1 <0> 0.0604 44 H18 -1.4331 -2.7740 0.1374 H 1 <0> 0.0574 45 H19 -1.1355 -3.9502 1.4398 H 1 <0> 0.0634 46 H20 1.2324 -1.8556 3.3541 H 1 <0> 0.0561 47 H21 -0.5053 -2.0492 3.6876 H 1 <0> 0.0597 48 H22 0.4765 -3.4625 3.2325 H 1 <0> 0.0580 49 H23 2.7987 -2.3442 -1.7511 H 1 <0> 0.4170 50 H24 2.2245 -6.6471 -2.5141 H 1 <0> 0.0820 51 H25 1.6177 -5.9019 -4.0124 H 1 <0> 0.0818 52 H26 3.0603 -5.6464 -5.9456 H 1 <0> 0.1252 53 H27 5.0353 -6.4775 -7.1588 H 1 <0> 0.1266 54 H28 6.7479 -7.7889 -5.9713 H 1 <0> 0.1254 55 H29 6.4896 -8.2623 -3.5687 H 1 <0> 0.1264 56 H30 4.5193 -7.4232 -2.3534 H 1 <0> 0.1250 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 38 1 19 9 10 am 20 9 39 1 21 10 11 2 22 10 12 1 23 12 13 1 24 12 14 1 25 12 18 1 26 14 15 1 27 14 40 1 28 14 41 1 29 15 16 1 30 15 17 1 31 15 42 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 46 1 36 17 47 1 37 17 48 1 38 18 19 am 39 18 49 1 40 19 20 2 41 19 21 1 42 21 22 1 43 22 23 1 44 22 50 1 45 22 51 1 46 23 28 ar 47 23 24 ar 48 24 25 ar 49 24 52 1 50 25 26 ar 51 25 53 1 52 26 27 ar 53 26 54 1 54 27 28 ar 55 27 55 1 56 28 56 1 @MOLECULE ZINC13458828 54 56 0 0 0 SMALL USER_CHARGES [(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate @ATOM 1 C1 7.4905 1.4062 1.7887 C.ar 1 <0> -0.0737 2 C2 6.1779 0.9970 1.5380 C.ar 1 <0> -0.1027 3 C3 5.5605 0.0773 2.3902 C.ar 1 <0> -0.0778 4 C4 6.2526 -0.4326 3.4724 C.ar 1 <0> 0.0856 5 C5 7.5603 -0.0232 3.7198 C.ar 1 <0> 0.0934 6 C6 8.1763 0.8966 2.8751 C.ar 1 <0> 0.0862 7 O1 9.4537 1.2943 3.1196 O.3 1 <0> -0.4781 8 O2 8.2369 -0.5226 4.7872 O.3 1 <0> -0.4728 9 O3 5.6539 -1.3309 4.2997 O.3 1 <0> -0.4782 10 C7 5.4434 1.5394 0.3798 C.2 1 <0> 0.5146 11 O4 5.9795 2.3427 -0.3576 O.2 1 <0> -0.4973 12 O5 4.1779 1.1441 0.1392 O.3 1 <0> -0.3423 13 C8 3.5164 1.7193 -1.0183 C.3 1 <0> 0.0840 14 C9 2.0984 1.1552 -1.1279 C.3 1 <0> 0.1152 15 H1 2.1409 0.0662 -1.1487 H 1 <0> 0.0905 16 C10 1.4440 1.6654 -2.4145 C.3 1 <0> 0.0901 17 H2 2.0055 1.3049 -3.2764 H 1 <0> 0.0806 18 C11 0.0050 1.1455 -2.4871 C.3 1 <0> 0.0809 19 H3 0.0128 0.0568 -2.5391 H 1 <0> 0.0836 20 C12 -0.7519 1.5932 -1.2329 C.3 1 <0> 0.0643 21 H4 -1.7608 1.1811 -1.2498 H 1 <0> 0.0772 22 C13 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2378 23 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0811 24 O6 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3591 25 O7 -0.6928 1.5543 1.2023 O.3 1 <0> -0.3368 26 C14 -0.2274 1.1088 2.3858 C.2 1 <0> 0.5175 27 O8 0.7208 0.3497 2.4190 O.2 1 <0> -0.4748 28 C15 -0.8688 1.5427 3.6409 C.ar 1 <0> -0.1019 29 C16 -1.9559 2.4203 3.6046 C.ar 1 <0> -0.0815 30 C17 -2.5591 2.8204 4.7820 C.ar 1 <0> 0.0870 31 C18 -2.0768 2.3596 6.0044 C.ar 1 <0> 0.0949 32 C19 -0.9902 1.4896 6.0438 C.ar 1 <0> 0.0883 33 C20 -0.3872 1.0814 4.8692 C.ar 1 <0> -0.0726 34 O9 -0.5218 1.0415 7.2394 O.3 1 <0> -0.4776 35 O10 -2.6678 2.7593 7.1608 O.3 1 <0> -0.4725 36 O11 -3.6210 3.6693 4.7471 O.3 1 <0> -0.4788 37 O12 -0.8181 3.0203 -1.1991 O.3 1 <0> -0.5193 38 O13 -0.6371 1.6766 -3.6480 O.3 1 <0> -0.5439 39 O14 1.4373 3.0944 -2.4127 O.3 1 <0> -0.5284 40 H6 7.9687 2.1196 1.1338 H 1 <0> 0.1535 41 H7 4.5447 -0.2371 2.2014 H 1 <0> 0.1554 42 H8 9.5211 2.0712 3.6914 H 1 <0> 0.3925 43 H9 8.1310 -0.0051 5.5971 H 1 <0> 0.3911 44 H10 5.1788 -0.9283 5.0395 H 1 <0> 0.3920 45 H11 4.0774 1.4695 -1.9188 H 1 <0> 0.0941 46 H12 3.4689 2.8027 -0.9086 H 1 <0> 0.0969 47 H13 -2.3271 2.7821 2.6571 H 1 <0> 0.1526 48 H14 0.4553 0.4064 4.9003 H 1 <0> 0.1538 49 H15 0.1640 1.6017 7.6280 H 1 <0> 0.3931 50 H16 -2.2884 3.5645 7.5386 H 1 <0> 0.3924 51 H17 -3.3781 4.6047 4.7800 H 1 <0> 0.3935 52 H18 -1.2808 3.3744 -0.4273 H 1 <0> 0.3804 53 H19 -1.5536 1.3880 -3.7572 H 1 <0> 0.3883 54 H20 1.0363 3.4868 -3.2002 H 1 <0> 0.3878 @BOND 1 1 6 ar 2 1 2 ar 3 1 40 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 41 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 42 1 14 8 43 1 15 9 44 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 45 1 21 13 46 1 22 14 15 1 23 14 24 1 24 14 16 1 25 16 17 1 26 16 18 1 27 16 39 1 28 18 19 1 29 18 20 1 30 18 38 1 31 20 21 1 32 20 22 1 33 20 37 1 34 22 23 1 35 22 24 1 36 22 25 1 37 25 26 1 38 26 27 2 39 26 28 1 40 28 33 ar 41 28 29 ar 42 29 30 ar 43 29 47 1 44 30 31 ar 45 30 36 1 46 31 32 ar 47 31 35 1 48 32 33 ar 49 32 34 1 50 33 48 1 51 34 49 1 52 35 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 @MOLECULE ZINC00056583 39 41 0 0 0 SMALL USER_CHARGES 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol @ATOM 1 C1 -1.2416 3.1328 0.0308 C.ar 1 <0> -0.0950 2 C2 -0.0572 3.8465 0.0234 C.ar 1 <0> -0.1182 3 C3 1.1551 3.1765 0.0081 C.ar 1 <0> 0.1003 4 C4 1.1775 1.7847 0.0004 C.ar 1 <0> 0.0938 5 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1517 6 C6 -1.2194 1.7509 0.0173 C.ar 1 <0> -0.1213 7 C7 -2.5132 0.9781 0.0187 C.3 1 <0> -0.0967 8 C8 -2.9445 0.7082 1.4617 C.3 1 <0> 0.0925 9 H1 -2.9995 1.6525 2.0033 H 1 <0> 0.1498 10 C9 -4.3023 0.0556 1.4610 C.ar 1 <0> -0.1207 11 C10 -5.2663 0.5427 0.5895 C.ar 1 <0> -0.1074 12 C11 -6.5285 -0.0218 0.5552 C.ar 1 <0> 0.0986 13 C12 -6.8320 -1.0850 1.4010 C.ar 1 <0> 0.1136 14 C13 -5.8686 -1.5667 2.2667 C.ar 1 <0> -0.1190 15 C14 -4.6033 -0.9986 2.2960 C.ar 1 <0> -0.0788 16 C15 -3.5858 -1.5642 3.2537 C.3 1 <0> -0.1063 17 C16 -2.4344 -0.5751 3.4367 C.3 1 <0> -0.0003 18 O1 -8.0707 -1.6458 1.3762 O.3 1 <0> -0.4815 19 O2 -7.4688 0.4594 -0.3014 O.3 1 <0> -0.4805 20 O3 2.3652 1.1224 -0.0141 O.3 1 <0> -0.4868 21 O4 2.3208 3.8768 0.0003 O.3 1 <0> -0.4852 22 H2 -2.1861 3.6564 0.0427 H 1 <0> 0.1385 23 H3 -0.0774 4.9263 0.0297 H 1 <0> 0.1442 24 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1327 25 H5 -3.2838 1.5588 -0.4882 H 1 <0> 0.1247 26 H6 -2.3711 0.0307 -0.5013 H 1 <0> 0.1026 27 H7 -5.0296 1.3680 -0.0656 H 1 <0> 0.1466 28 H8 -6.1021 -2.3915 2.9236 H 1 <0> 0.1466 29 H9 -3.1975 -2.5021 2.8567 H 1 <0> 0.1070 30 H10 -4.0600 -1.7497 4.2175 H 1 <0> 0.1262 31 H11 -1.6233 -1.0547 3.9845 H 1 <0> 0.1427 32 H12 -2.7823 0.2985 3.9879 H 1 <0> 0.1355 33 H13 -8.1587 -2.3775 0.7501 H 1 <0> 0.4006 34 H14 -7.4691 0.0289 -1.1673 H 1 <0> 0.3988 35 H15 2.7004 0.9353 -0.9016 H 1 <0> 0.3989 36 H16 2.6491 4.0842 -0.8853 H 1 <0> 0.3996 37 N1 -1.9526 -0.1644 2.1048 N.4 1 <0> -0.5139 38 H17 -1.0661 0.3438 2.2051 H 1 <0> 0.4381 39 H18 -1.8053 -0.9982 1.5240 H 1 <0> 0.4312 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 37 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 27 1 23 12 13 ar 24 12 19 1 25 13 14 ar 26 13 18 1 27 14 15 ar 28 14 28 1 29 15 16 1 30 16 17 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 37 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 37 38 1 41 37 39 1 @MOLECULE ZINC13458830 54 56 0 0 0 SMALL USER_CHARGES [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0732 2 C2 1.1848 2.0918 0.0020 C.ar 1 <0> -0.1029 3 C3 2.4023 1.4056 -0.0129 C.ar 1 <0> -0.0773 4 C4 2.4151 0.0236 -0.0213 C.ar 1 <0> 0.0854 5 C5 1.2165 -0.6851 -0.0137 C.ar 1 <0> 0.0941 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0863 7 O1 -1.1667 -0.6994 0.0094 O.3 1 <0> -0.4779 8 O2 1.2320 -2.0438 -0.0220 O.3 1 <0> -0.4723 9 O3 3.5995 -0.6447 -0.0367 O.3 1 <0> -0.4764 10 C7 1.1680 3.5664 0.0096 C.2 1 <0> 0.5145 11 O4 0.1089 4.1618 0.0225 O.2 1 <0> -0.4984 12 O5 2.3271 4.2535 0.0022 O.3 1 <0> -0.3409 13 C8 2.2346 5.7025 0.0104 C.3 1 <0> 0.0818 14 C9 3.6416 6.3035 0.0002 C.3 1 <0> 0.0969 15 H1 4.1996 5.9082 -0.8486 H 1 <0> 0.0961 16 C10 3.5453 7.8269 -0.1170 C.3 1 <0> 0.0927 17 H2 2.9528 8.2191 0.7096 H 1 <0> 0.0853 18 C11 4.9544 8.4252 -0.0659 C.3 1 <0> 0.0848 19 H3 4.8898 9.5130 -0.0925 H 1 <0> 0.0776 20 C12 5.6377 7.9841 1.2321 C.3 1 <0> 0.0572 21 H4 5.0875 8.3795 2.0860 H 1 <0> 0.0989 22 C13 5.6532 6.4547 1.2973 C.3 1 <0> 0.2296 23 H5 6.1002 6.1354 2.2387 H 1 <0> 0.1234 24 O6 4.3144 5.9621 1.2139 O.3 1 <0> -0.3486 25 O7 6.4319 5.9307 0.1893 O.3 1 <0> -0.3405 26 C14 6.6322 4.5986 0.1584 C.2 1 <0> 0.5101 27 O8 6.1690 3.8940 1.0333 O.2 1 <0> -0.4799 28 C15 7.4138 3.9957 -0.9374 C.ar 1 <0> -0.1021 29 C16 7.9424 4.8042 -1.9474 C.ar 1 <0> -0.0762 30 C17 8.6789 4.2371 -2.9702 C.ar 1 <0> 0.0846 31 C18 8.8856 2.8604 -3.0007 C.ar 1 <0> 0.0926 32 C19 8.3552 2.0518 -1.9988 C.ar 1 <0> 0.0859 33 C20 7.6224 2.6141 -0.9707 C.ar 1 <0> -0.0745 34 O9 8.5590 0.7075 -2.0316 O.3 1 <0> -0.4773 35 O10 9.6057 2.3049 -4.0103 O.3 1 <0> -0.4731 36 O11 9.1984 5.0239 -3.9504 O.3 1 <0> -0.4791 37 O12 6.9789 8.4768 1.2571 O.3 1 <0> -0.5462 38 O13 5.7114 7.9620 -1.1859 O.3 1 <0> -0.5340 39 O14 2.9232 8.1721 -1.3563 O.3 1 <0> -0.5416 40 H6 -0.9589 1.9056 0.0169 H 1 <0> 0.1535 41 H7 3.3323 1.9548 -0.0181 H 1 <0> 0.1539 42 H8 -1.5132 -0.8958 -0.8718 H 1 <0> 0.3925 43 H9 1.2281 -2.4318 -0.9078 H 1 <0> 0.3909 44 H10 3.9334 -0.8330 -0.9245 H 1 <0> 0.3899 45 H11 1.6904 6.0368 -0.8729 H 1 <0> 0.1022 46 H12 1.7070 6.0279 0.9070 H 1 <0> 0.0822 47 H13 7.7787 5.8715 -1.9267 H 1 <0> 0.1553 48 H14 7.2109 1.9865 -0.1941 H 1 <0> 0.1533 49 H15 7.8782 0.2182 -2.5134 H 1 <0> 0.3913 50 H16 9.0745 2.0439 -4.7749 H 1 <0> 0.3909 51 H17 8.6090 5.1509 -4.7065 H 1 <0> 0.3922 52 H18 7.4722 8.2345 2.0527 H 1 <0> 0.3909 53 H19 6.6160 8.3024 -1.2171 H 1 <0> 0.3870 54 H20 2.8294 9.1241 -1.4975 H 1 <0> 0.3883 @BOND 1 1 6 ar 2 1 2 ar 3 1 40 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 41 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 42 1 14 8 43 1 15 9 44 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 45 1 21 13 46 1 22 14 15 1 23 14 24 1 24 14 16 1 25 16 17 1 26 16 18 1 27 16 39 1 28 18 19 1 29 18 20 1 30 18 38 1 31 20 21 1 32 20 22 1 33 20 37 1 34 22 23 1 35 22 24 1 36 22 25 1 37 25 26 1 38 26 27 2 39 26 28 1 40 28 33 ar 41 28 29 ar 42 29 30 ar 43 29 47 1 44 30 31 ar 45 30 36 1 46 31 32 ar 47 31 35 1 48 32 33 ar 49 32 34 1 50 33 48 1 51 34 49 1 52 35 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 @MOLECULE ZINC13458833 54 56 0 0 0 SMALL USER_CHARGES [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate @ATOM 1 C1 1.8391 1.8287 -1.2030 C.ar 1 <0> -0.0727 2 C2 3.1078 2.4149 -1.2112 C.ar 1 <0> -0.1034 3 C3 3.7507 2.7003 -0.0035 C.ar 1 <0> -0.0776 4 C4 3.1307 2.4024 1.1952 C.ar 1 <0> 0.0863 5 C5 1.8643 1.8232 1.2004 C.ar 1 <0> 0.0940 6 C6 1.2237 1.5329 -0.0014 C.ar 1 <0> 0.0852 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4789 8 O2 1.2548 1.5361 2.3804 O.3 1 <0> -0.4779 9 O3 3.7557 2.6799 2.3708 O.3 1 <0> -0.4842 10 C7 3.7668 2.7321 -2.4919 C.2 1 <0> 0.5146 11 O4 3.2067 2.4838 -3.5412 O.2 1 <0> -0.4976 12 O5 4.9900 3.2972 -2.4984 O.3 1 <0> -0.3411 13 C8 5.5779 3.5818 -3.7952 C.3 1 <0> 0.0848 14 C9 6.9564 4.2167 -3.6021 C.3 1 <0> 0.1157 15 H1 6.8656 5.0959 -2.9642 H 1 <0> 0.0881 16 C10 7.5237 4.6293 -4.9628 C.3 1 <0> 0.0904 17 H2 7.5768 3.7575 -5.6149 H 1 <0> 0.0909 18 C11 8.9281 5.2087 -4.7674 C.3 1 <0> 0.0847 19 H3 8.8693 6.1092 -4.1560 H 1 <0> 0.0867 20 C12 9.8044 4.1680 -4.0637 C.3 1 <0> 0.0594 21 H4 10.7904 4.5909 -3.8710 H 1 <0> 0.0857 22 C13 9.1491 3.7731 -2.7376 C.3 1 <0> 0.2353 23 H5 9.0871 4.6466 -2.0885 H 1 <0> 0.0870 24 O6 7.8348 3.2713 -2.9882 O.3 1 <0> -0.3630 25 O7 9.9449 2.7450 -2.0911 O.3 1 <0> -0.3375 26 C14 9.5598 2.3574 -0.8594 C.2 1 <0> 0.5170 27 O8 8.5856 2.8648 -0.3397 O.2 1 <0> -0.4717 28 C15 10.3206 1.3176 -0.1420 C.ar 1 <0> -0.1025 29 C16 11.4380 0.7291 -0.7408 C.ar 1 <0> -0.0822 30 C17 12.1523 -0.2414 -0.0640 C.ar 1 <0> 0.0864 31 C18 11.7535 -0.6406 1.2090 C.ar 1 <0> 0.0954 32 C19 10.6372 -0.0601 1.8057 C.ar 1 <0> 0.0892 33 C20 9.9223 0.9146 1.1356 C.ar 1 <0> -0.0715 34 O9 10.2499 -0.4530 3.0488 O.3 1 <0> -0.4775 35 O10 12.4545 -1.5987 1.8700 O.3 1 <0> -0.4725 36 O11 13.2425 -0.8111 -0.6443 O.3 1 <0> -0.4789 37 O12 9.9345 3.0127 -4.8947 O.3 1 <0> -0.5353 38 O13 9.4956 5.5304 -6.0388 O.3 1 <0> -0.5438 39 O14 6.6772 5.6178 -5.5532 O.3 1 <0> -0.5542 40 H6 1.3399 1.6073 -2.1348 H 1 <0> 0.1533 41 H7 4.7310 3.1536 -0.0070 H 1 <0> 0.1553 42 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3931 43 H9 1.4489 0.6510 2.7182 H 1 <0> 0.3963 44 H10 3.5660 3.5620 2.7184 H 1 <0> 0.3984 45 H11 5.6807 2.6545 -4.3589 H 1 <0> 0.0852 46 H12 4.9342 4.2703 -4.3427 H 1 <0> 0.1061 47 H13 11.7451 1.0352 -1.7300 H 1 <0> 0.1523 48 H14 9.0564 1.3643 1.5988 H 1 <0> 0.1547 49 H15 9.6234 -1.1896 3.0511 H 1 <0> 0.3939 50 H16 12.1427 -2.4989 1.7044 H 1 <0> 0.3925 51 H17 13.0425 -1.5985 -1.1687 H 1 <0> 0.3933 52 H18 10.4740 2.3092 -4.5086 H 1 <0> 0.3875 53 H19 10.3890 5.8971 -5.9893 H 1 <0> 0.3885 54 H20 6.9771 5.9258 -6.4194 H 1 <0> 0.3963 @BOND 1 1 6 ar 2 1 2 ar 3 1 40 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 41 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 42 1 14 8 43 1 15 9 44 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 45 1 21 13 46 1 22 14 15 1 23 14 24 1 24 14 16 1 25 16 17 1 26 16 18 1 27 16 39 1 28 18 19 1 29 18 20 1 30 18 38 1 31 20 21 1 32 20 22 1 33 20 37 1 34 22 23 1 35 22 24 1 36 22 25 1 37 25 26 1 38 26 27 2 39 26 28 1 40 28 33 ar 41 28 29 ar 42 29 30 ar 43 29 47 1 44 30 31 ar 45 30 36 1 46 31 32 ar 47 31 35 1 48 32 33 ar 49 32 34 1 50 33 48 1 51 34 49 1 52 35 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 @MOLECULE ZINC02560985 37 38 0 0 0 SMALL USER_CHARGES 1-(2-amino-3-phenyl-propanoyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 1.0372 -0.0668 -4.7372 C.ar 1 <0> -0.1084 2 C2 0.0032 -0.7338 -4.1072 C.ar 1 <0> -0.1077 3 C3 -0.5762 -0.1966 -2.9729 C.ar 1 <0> -0.1043 4 C4 -0.1210 1.0071 -2.4681 C.ar 1 <0> -0.1175 5 C5 0.9098 1.6764 -3.1008 C.ar 1 <0> -0.1367 6 C6 1.4921 1.1371 -4.2326 C.ar 1 <0> -0.1097 7 C7 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0907 8 C8 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0232 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1548 10 C9 -0.7181 1.5718 1.2479 C.2 1 <0> 0.5141 11 O1 -0.2925 2.5351 1.8495 O.2 1 <0> -0.5132 12 N1 -1.8218 0.9360 1.6882 N.am 1 <0> -0.5678 13 C10 -2.4442 -0.2421 1.0571 C.3 1 <0> 0.0868 14 C11 -3.2255 -0.9376 2.1996 C.3 1 <0> -0.1350 15 C12 -3.7545 0.2806 3.0019 C.3 1 <0> -0.1075 16 C13 -2.6010 1.2985 2.8811 C.3 1 <0> 0.0884 17 H2 -1.9673 1.2502 3.7667 H 1 <0> 0.0850 18 C14 -3.1619 2.6884 2.7241 C.2 1 <0> 0.4617 19 O2 -2.9379 3.3202 1.7188 O.co2 1 <0> -0.6245 20 H3 1.4899 -0.4865 -5.6234 H 1 <0> 0.1291 21 H4 -0.3522 -1.6744 -4.5014 H 1 <0> 0.1306 22 H5 -1.3843 -0.7175 -2.4809 H 1 <0> 0.1305 23 H6 1.2624 2.6190 -2.7090 H 1 <0> 0.1242 24 H7 2.3002 1.6580 -4.7246 H 1 <0> 0.1298 25 H8 -1.7985 1.2898 -1.1795 H 1 <0> 0.1250 26 H9 -0.6910 2.6801 -1.2722 H 1 <0> 0.1091 27 H10 -3.1259 0.0677 0.2651 H 1 <0> 0.0788 28 H11 -1.6785 -0.9088 0.6605 H 1 <0> 0.0731 29 H12 -4.0489 -1.5324 1.8042 H 1 <0> 0.0887 30 H13 -2.5620 -1.5495 2.8107 H 1 <0> 0.0776 31 H14 -4.6673 0.6715 2.5523 H 1 <0> 0.0814 32 H15 -3.9214 0.0123 4.0451 H 1 <0> 0.0881 33 H16 1.8793 1.2300 -0.7907 H 1 <0> 0.4354 34 H17 1.3787 2.6032 0.0029 H 1 <0> 0.4434 35 O3 -3.9104 3.2244 3.7009 O.co2 1 <0> -0.7500 36 N2 1.3738 1.5847 0.0195 N.4 1 <0> -0.6282 37 H18 1.8417 1.2613 0.8743 H 1 <0> 0.4421 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 10 1 18 8 36 1 19 10 11 2 20 10 12 am 21 12 16 1 22 12 13 1 23 13 14 1 24 13 27 1 25 13 28 1 26 14 15 1 27 14 29 1 28 14 30 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 17 1 33 16 18 1 34 18 19 2 35 18 35 1 36 33 36 1 37 34 36 1 38 36 37 1 @MOLECULE ZINC13458835 54 56 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate @ATOM 1 C1 -1.5010 8.6353 4.0698 C.ar 1 <0> -0.0733 2 C2 -1.3217 7.2632 3.8735 C.ar 1 <0> -0.1028 3 C3 -1.8680 6.3527 4.7823 C.ar 1 <0> -0.0776 4 C4 -2.5745 6.8114 5.8780 C.ar 1 <0> 0.0855 5 C5 -2.7512 8.1791 6.0713 C.ar 1 <0> 0.0941 6 C6 -2.2129 9.0883 5.1644 C.ar 1 <0> 0.0863 7 O1 -2.3874 10.4234 5.3562 O.3 1 <0> -0.4777 8 O2 -3.4506 8.6272 7.1466 O.3 1 <0> -0.4722 9 O3 -3.1016 5.9261 6.7657 O.3 1 <0> -0.4761 10 C7 -0.5625 6.7769 2.7064 C.2 1 <0> 0.5145 11 O4 -0.0923 7.5693 1.9144 O.2 1 <0> -0.4979 12 O5 -0.3904 5.4537 2.5184 O.3 1 <0> -0.3421 13 C8 0.3674 5.0472 1.3484 C.3 1 <0> 0.0804 14 C9 0.4568 3.5205 1.3039 C.3 1 <0> 0.1018 15 H1 -0.5466 3.0964 1.3410 H 1 <0> 0.0982 16 C10 1.1466 3.0871 0.0077 C.3 1 <0> 0.0874 17 H2 0.5492 3.4035 -0.8474 H 1 <0> 0.0903 18 C11 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0878 19 H3 1.8253 1.2506 -0.8967 H 1 <0> 0.0773 20 C12 2.0620 1.1233 1.2442 C.3 1 <0> 0.0604 21 H4 3.0685 1.5403 1.2121 H 1 <0> 0.1029 22 C13 1.3368 1.6325 2.4926 C.3 1 <0> 0.2325 23 H5 1.9070 1.3601 3.3807 H 1 <0> 0.1202 24 O6 1.2131 3.0545 2.4232 O.3 1 <0> -0.3443 25 O7 0.0156 1.0344 2.5631 O.3 1 <0> -0.3440 26 C14 -0.7182 1.2999 3.6617 C.2 1 <0> 0.5087 27 O8 -0.2664 2.0117 4.5367 O.2 1 <0> -0.4790 28 C15 -2.0697 0.7265 3.8020 C.ar 1 <0> -0.1017 29 C16 -2.5929 -0.0877 2.7936 C.ar 1 <0> -0.0774 30 C17 -3.8577 -0.6279 2.9301 C.ar 1 <0> 0.0844 31 C18 -4.6149 -0.3528 4.0659 C.ar 1 <0> 0.0921 32 C19 -4.0984 0.4627 5.0694 C.ar 1 <0> 0.0863 33 C20 -2.8319 1.0010 4.9408 C.ar 1 <0> -0.0747 34 O9 -4.8406 0.7294 6.1774 O.3 1 <0> -0.4773 35 O10 -5.8603 -0.8807 4.1949 O.3 1 <0> -0.4731 36 O11 -4.3654 -1.4245 1.9517 O.3 1 <0> -0.4790 37 O12 2.1357 -0.3032 1.2833 O.3 1 <0> -0.5502 38 O13 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5433 39 O14 2.4420 3.6858 -0.0671 O.3 1 <0> -0.5440 40 H6 -1.0840 9.3410 3.3665 H 1 <0> 0.1536 41 H7 -1.7350 5.2917 4.6304 H 1 <0> 0.1539 42 H8 -3.1836 10.7799 4.9390 H 1 <0> 0.3923 43 H9 -4.3988 8.7270 6.9853 H 1 <0> 0.3909 44 H10 -3.9999 5.6405 6.5500 H 1 <0> 0.3896 45 H11 1.3713 5.4686 1.4013 H 1 <0> 0.0942 46 H12 -0.1313 5.4084 0.4490 H 1 <0> 0.0908 47 H13 -2.0078 -0.2978 1.9105 H 1 <0> 0.1552 48 H14 -2.4318 1.6335 5.7195 H 1 <0> 0.1534 49 H15 -5.3975 1.5160 6.0978 H 1 <0> 0.3914 50 H16 -6.5629 -0.3242 3.8320 H 1 <0> 0.3908 51 H17 -4.8544 -0.9454 1.2687 H 1 <0> 0.3919 52 H18 2.6145 -0.6515 2.0479 H 1 <0> 0.3901 53 H19 0.0021 -0.0041 0.0020 H 1 <0> 0.3929 54 H20 2.9389 3.4502 -0.8625 H 1 <0> 0.3859 @BOND 1 1 6 ar 2 1 2 ar 3 1 40 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 41 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 42 1 14 8 43 1 15 9 44 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 45 1 21 13 46 1 22 14 15 1 23 14 24 1 24 14 16 1 25 16 17 1 26 16 18 1 27 16 39 1 28 18 19 1 29 18 20 1 30 18 38 1 31 20 21 1 32 20 22 1 33 20 37 1 34 22 23 1 35 22 24 1 36 22 25 1 37 25 26 1 38 26 27 2 39 26 28 1 40 28 33 ar 41 28 29 ar 42 29 30 ar 43 29 47 1 44 30 31 ar 45 30 36 1 46 31 32 ar 47 31 35 1 48 32 33 ar 49 32 34 1 50 33 48 1 51 34 49 1 52 35 50 1 53 36 51 1 54 37 52 1 55 38 53 1 56 39 54 1 @MOLECULE ZINC03814412 53 56 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -3.1547 3.8587 -4.2664 C.3 1 <0> -0.1527 2 C2 -3.8341 2.5062 -4.0425 C.3 1 <0> -0.0473 3 C3 -3.8546 1.7224 -5.3563 C.3 1 <0> -0.1087 4 C4 -4.6282 2.5165 -6.4110 C.3 1 <0> -0.1536 5 C5 -6.0629 2.7411 -5.9291 C.3 1 <0> 0.1051 6 H1 -6.5480 1.7779 -5.7708 H 1 <0> 0.0517 7 C6 -6.0429 3.5241 -4.6149 C.3 1 <0> -0.1096 8 C7 -5.2687 2.7308 -3.5599 C.3 1 <0> -0.0707 9 H2 -5.7537 1.7677 -3.4012 H 1 <0> 0.0696 10 C8 -5.2500 3.5149 -2.2463 C.3 1 <0> -0.1155 11 C9 -4.4674 2.7296 -1.1918 C.3 1 <0> -0.1122 12 C10 -3.0327 2.5174 -1.6772 C.3 1 <0> -0.0741 13 H3 -2.5401 3.4756 -1.8423 H 1 <0> 0.0851 14 C11 -3.0592 1.7151 -2.9877 C.3 1 <0> -0.0672 15 H4 -3.5800 0.7733 -2.8147 H 1 <0> 0.0646 16 C12 -1.6512 1.4162 -3.4909 C.3 1 <0> -0.1191 17 C13 -0.8113 0.7256 -2.4262 C.3 1 <0> -0.1028 18 C14 -0.7895 1.6104 -1.1950 C.3 1 <0> -0.0562 19 C15 -2.2464 1.7049 -0.6660 C.3 1 <0> -0.0836 20 H5 -2.6791 0.7102 -0.5597 H 1 <0> 0.0735 21 C16 -2.0350 2.3454 0.7103 C.3 1 <0> -0.1127 22 C17 -0.7782 1.6054 1.2504 C.3 1 <0> -0.1568 23 C18 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1102 24 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0559 25 O1 1.3211 1.5984 -0.0020 O.3 1 <0> -0.5601 26 C19 -0.2836 3.0050 -1.5693 C.3 1 <0> -0.1345 27 O2 -6.7856 3.4823 -6.9142 O.3 1 <0> -0.5699 28 H7 -2.1325 3.6994 -4.6097 H 1 <0> 0.0560 29 H8 -3.7068 4.4227 -5.0182 H 1 <0> 0.0597 30 H9 -3.1407 4.4176 -3.3306 H 1 <0> 0.0611 31 H10 -2.8326 1.5617 -5.6997 H 1 <0> 0.0695 32 H11 -4.3403 0.7596 -5.1976 H 1 <0> 0.0616 33 H12 -4.1429 3.4797 -6.5689 H 1 <0> 0.0741 34 H13 -4.6425 1.9590 -7.3475 H 1 <0> 0.0616 35 H14 -5.5580 4.4874 -4.7733 H 1 <0> 0.0732 36 H15 -7.0650 3.6839 -4.2716 H 1 <0> 0.0671 37 H16 -4.7729 4.4816 -2.4073 H 1 <0> 0.0664 38 H17 -6.2722 3.6677 -1.9002 H 1 <0> 0.0617 39 H18 -4.9436 1.7624 -1.0311 H 1 <0> 0.0603 40 H19 -4.4556 3.2891 -0.2564 H 1 <0> 0.0629 41 H20 -1.7155 0.7757 -4.3705 H 1 <0> 0.0633 42 H21 -1.1650 2.3521 -3.7665 H 1 <0> 0.0700 43 H22 0.2042 0.5745 -2.7923 H 1 <0> 0.0648 44 H23 -1.2661 -0.2350 -2.1845 H 1 <0> 0.0594 45 H24 -1.8406 3.4135 0.6129 H 1 <0> 0.0696 46 H25 -2.8965 2.1688 1.3543 H 1 <0> 0.0654 47 H26 -1.0782 0.7691 1.8818 H 1 <0> 0.0663 48 H27 -0.1506 2.2948 1.8152 H 1 <0> 0.0721 49 H28 1.8573 1.3145 0.7510 H 1 <0> 0.3745 50 H29 0.7697 2.9478 -1.8441 H 1 <0> 0.0604 51 H30 -0.8590 3.3859 -2.4130 H 1 <0> 0.0604 52 H31 -0.4009 3.6748 -0.7174 H 1 <0> 0.0529 53 H32 -6.8389 3.0447 -7.7749 H 1 <0> 0.3773 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC03814413 51 54 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 3.3401 1.5690 -3.7253 C.3 1 <0> -0.1339 2 C2 4.2566 1.3645 -2.5174 C.3 1 <0> -0.0571 3 C3 4.4613 -0.1182 -2.2728 C.3 1 <0> -0.1031 4 C4 3.0676 -0.7539 -2.1477 C.3 1 <0> -0.1217 5 C5 2.2506 -0.1075 -1.0332 C.3 1 <0> -0.0644 6 H1 2.7252 -0.3399 -0.0799 H 1 <0> 0.0669 7 C6 2.1682 1.4179 -1.1981 C.3 1 <0> -0.0759 8 H2 1.6532 1.6606 -2.1276 H 1 <0> 0.0871 9 C7 3.5885 1.9504 -1.2446 C.3 1 <0> -0.0836 10 H3 4.1363 1.6461 -0.3528 H 1 <0> 0.0750 11 C8 3.7286 3.4575 -1.4863 C.3 1 <0> -0.1127 12 C9 5.1670 3.5859 -2.0579 C.3 1 <0> -0.1569 13 C10 5.5179 2.2082 -2.6721 C.3 1 <0> 0.1103 14 H4 6.3460 1.7525 -2.1292 H 1 <0> 0.0564 15 O1 5.8505 2.3525 -4.0544 O.3 1 <0> -0.5598 16 C11 1.4274 2.0180 -0.0007 C.3 1 <0> -0.1102 17 C12 -0.0185 1.5152 0.0104 C.3 1 <0> -0.0881 18 C13 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0843 19 C14 -0.7020 -0.6348 0.8961 C.2 1 <0> -0.1994 20 C15 -0.7347 -2.1324 1.0085 C.3 1 <0> 0.1383 21 H5 0.0164 -2.4710 1.7222 H 1 <0> 0.0627 22 C16 -0.4427 -2.7369 -0.3685 C.3 1 <0> -0.1114 23 C17 0.8990 -2.1932 -0.8593 C.3 1 <0> -0.1072 24 C18 0.8322 -0.6873 -1.0443 C.3 1 <0> -0.0165 25 C19 0.2097 -0.4000 -2.4121 C.3 1 <0> -0.1480 26 O2 -2.0309 -2.5447 1.4466 O.3 1 <0> -0.5647 27 H6 3.1620 2.6346 -3.8700 H 1 <0> 0.0532 28 H7 3.8145 1.1558 -4.6154 H 1 <0> 0.0590 29 H8 2.3909 1.0623 -3.5511 H 1 <0> 0.0615 30 H9 4.9980 -0.5622 -3.1112 H 1 <0> 0.0658 31 H10 5.0234 -0.2684 -1.3511 H 1 <0> 0.0613 32 H11 3.1796 -1.8171 -1.9355 H 1 <0> 0.0632 33 H12 2.5367 -0.6353 -3.0922 H 1 <0> 0.0732 34 H13 2.9927 3.8016 -2.2130 H 1 <0> 0.0702 35 H14 3.6349 4.0085 -0.5505 H 1 <0> 0.0655 36 H15 5.8670 3.8282 -1.2583 H 1 <0> 0.0662 37 H16 5.1971 4.3572 -2.8275 H 1 <0> 0.0722 38 H17 6.6449 2.8802 -4.2147 H 1 <0> 0.3747 39 H18 1.4332 3.1053 -0.0778 H 1 <0> 0.0657 40 H19 1.9238 1.7167 0.9217 H 1 <0> 0.0620 41 H20 -0.5409 1.8801 -0.8740 H 1 <0> 0.0730 42 H21 -0.5238 1.8705 0.9084 H 1 <0> 0.0677 43 H22 -1.2744 -0.0535 1.6037 H 1 <0> 0.1078 44 H23 -1.2305 -2.4557 -1.0673 H 1 <0> 0.0728 45 H24 -0.3920 -3.8228 -0.2894 H 1 <0> 0.0713 46 H25 1.1494 -2.6612 -1.8114 H 1 <0> 0.0752 47 H26 1.6714 -2.4313 -0.1281 H 1 <0> 0.0646 48 H27 0.1979 0.6758 -2.5872 H 1 <0> 0.0600 49 H28 0.7983 -0.8880 -3.1889 H 1 <0> 0.0628 50 H29 -0.8105 -0.7830 -2.4346 H 1 <0> 0.0553 51 H30 -2.2817 -2.1978 2.3137 H 1 <0> 0.3778 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 43 1 41 20 21 1 42 20 22 1 43 20 26 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 23 46 1 49 23 47 1 50 24 25 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC12416424 22 23 0 0 0 SMALL USER_CHARGES (Z)-3-(1H-indol-3-yl)prop-2-enoic acid @ATOM 1 C1 -0.1805 1.5149 0.9857 C.ar 1 <0> -0.1538 2 C2 -1.3507 2.2008 0.6942 C.ar 1 <0> -0.1214 3 C3 -1.3061 3.4759 0.1740 C.ar 1 <0> -0.1278 4 C4 -0.0786 4.0821 -0.0733 C.ar 1 <0> 0.0799 5 C5 1.1044 3.3843 0.2170 C.ar 1 <0> -0.0760 6 C6 1.0447 2.0983 0.7474 C.ar 1 <0> -0.0787 7 C7 2.2093 4.2889 -0.1541 C.2 1 <0> -0.1455 8 C8 1.6295 5.4331 -0.6272 C.2 1 <0> 0.1475 9 N1 0.2799 5.3143 -0.5809 N.pl3 1 <0> -0.5882 10 H1 -0.3458 5.9992 -0.8641 H 1 <0> 0.4096 11 C9 3.6420 4.0158 -0.0381 C.2 1 <0> -0.0587 12 C10 4.4709 4.9536 0.4831 C.2 1 <0> -0.1841 13 C11 3.9347 6.1017 1.1070 C.2 1 <0> 0.4691 14 O1 2.7339 6.1940 1.2830 O.co2 1 <0> -0.6285 15 H2 -0.2302 0.5176 1.3970 H 1 <0> 0.1145 16 H3 -2.3058 1.7324 0.8807 H 1 <0> 0.1160 17 H4 -2.2230 4.0028 -0.0448 H 1 <0> 0.1115 18 H5 1.9544 1.5609 0.9713 H 1 <0> 0.1158 19 H6 2.1655 6.3003 -0.9836 H 1 <0> 0.1642 20 H7 4.0392 3.0671 -0.3677 H 1 <0> 0.1065 21 H8 5.5411 4.8228 0.4212 H 1 <0> 0.1039 22 O2 4.7541 7.0967 1.5082 O.co2 1 <0> -0.7760 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 2 19 11 20 1 20 12 13 1 21 12 21 1 22 13 14 2 23 13 22 1 @MOLECULE ZINC03872223 33 35 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol @ATOM 1 C1 2.3918 3.5503 1.3648 C.2 1 <0> -0.1908 2 C2 1.3715 2.8027 0.9979 C.2 1 <0> -0.0056 3 C3 1.4250 1.6639 -0.0026 C.3 1 <0> 0.0748 4 H1 1.6796 2.0362 -0.9949 H 1 <0> 0.0970 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0864 6 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1105 7 C5 -0.5392 1.6307 1.3627 C.3 1 <0> 0.3463 8 O1 0.0937 2.9248 1.4539 O.3 1 <0> -0.2766 9 C6 -2.0623 1.7729 1.3346 C.3 1 <0> 0.0898 10 O2 -2.5171 2.2756 2.5926 O.3 1 <0> -0.5626 11 N1 -0.1174 0.7675 2.4686 N.pl3 1 <0> -0.4658 12 C7 0.6537 1.1361 3.5307 C.2 1 <0> 0.2853 13 N2 0.8321 0.1202 4.3243 N.2 1 <0> -0.4527 14 C8 0.1960 -0.9639 3.8191 C.ar 1 <0> -0.0619 15 C9 -0.4208 -0.5616 2.6223 C.ar 1 <0> 0.3022 16 N3 -1.1178 -1.4519 1.9240 N.ar 1 <0> -0.5412 17 C10 -1.2322 -2.6940 2.3448 C.ar 1 <0> 0.3459 18 N4 -0.6709 -3.1183 3.4621 N.ar 1 <0> -0.5746 19 C11 0.0457 -2.3003 4.2262 C.ar 1 <0> 0.4486 20 N5 0.6305 -2.7544 5.3954 N.pl3 1 <0> -0.7433 21 O3 -0.7800 1.5933 -1.0855 O.3 1 <0> -0.5347 22 O4 2.3661 0.6734 0.4160 O.3 1 <0> -0.5423 23 H3 3.3701 3.3734 0.9430 H 1 <0> 0.1301 24 H4 2.2502 4.3402 2.0876 H 1 <0> 0.1223 25 H5 -2.3481 2.4647 0.5422 H 1 <0> 0.0881 26 H6 -2.5148 0.7991 1.1474 H 1 <0> 0.0822 27 H7 -3.4756 2.3911 2.6467 H 1 <0> 0.3896 28 H8 1.0554 2.1257 3.6909 H 1 <0> 0.2176 29 H9 -1.8062 -3.3923 1.7537 H 1 <0> 0.2062 30 H10 1.6220 -2.6364 5.3399 H 1 <0> 0.3698 31 H11 0.5194 -3.6793 5.6659 H 1 <0> 0.3736 32 H12 -0.4535 1.3223 -1.9544 H 1 <0> 0.3965 33 H13 3.2826 0.9818 0.4279 H 1 <0> 0.3890 @BOND 1 1 2 2 2 1 23 1 3 1 24 1 4 2 8 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 22 1 9 5 6 1 10 5 7 1 11 5 21 1 12 7 8 1 13 7 9 1 14 7 11 1 15 9 10 1 16 9 25 1 17 9 26 1 18 10 27 1 19 11 15 1 20 11 12 1 21 12 13 2 22 12 28 1 23 13 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 16 17 ar 28 17 18 ar 29 17 29 1 30 18 19 ar 31 19 20 1 32 20 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC03872224 33 35 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol @ATOM 1 C1 0.7249 3.0295 -3.1983 C.2 1 <0> -0.1692 2 C2 0.5381 2.7624 -1.9222 C.2 1 <0> -0.0188 3 C3 -0.6087 1.9726 -1.3105 C.3 1 <0> 0.0781 4 H1 -0.9026 1.1537 -1.9671 H 1 <0> 0.0904 5 C4 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0880 6 H2 -0.5736 1.7975 0.8699 H 1 <0> 0.1081 7 C5 1.4221 1.9932 -0.0008 C.3 1 <0> 0.3436 8 O1 1.3372 3.1393 -0.8754 O.3 1 <0> -0.2779 9 C6 1.8401 2.4222 1.4070 C.3 1 <0> 0.0834 10 O2 3.1705 2.9426 1.3711 O.3 1 <0> -0.5581 11 N1 2.3607 1.0051 -0.5383 N.pl3 1 <0> -0.4666 12 C7 3.1454 1.1554 -1.6428 C.2 1 <0> 0.2715 13 N2 3.8586 0.0832 -1.8308 N.2 1 <0> -0.4550 14 C8 3.5715 -0.8241 -0.8667 C.ar 1 <0> -0.0725 15 C9 2.6069 -0.2435 -0.0257 C.ar 1 <0> 0.3281 16 N3 2.1521 -0.9384 1.0117 N.ar 1 <0> -0.5129 17 C10 2.5959 -2.1544 1.2512 C.ar 1 <0> 0.3370 18 N4 3.5010 -2.7413 0.4898 N.ar 1 <0> -0.5773 19 C11 4.0142 -2.1242 -0.5696 C.ar 1 <0> 0.4432 20 N5 4.9628 -2.7473 -1.3614 N.pl3 1 <0> -0.7454 21 O3 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5214 22 O4 -1.7218 2.8285 -1.0447 O.3 1 <0> -0.5435 23 H3 1.5844 3.6045 -3.5095 H 1 <0> 0.1237 24 H4 0.0185 2.6734 -3.9335 H 1 <0> 0.1332 25 H5 1.1587 3.1917 1.7698 H 1 <0> 0.0792 26 H6 1.8047 1.5614 2.0747 H 1 <0> 0.0865 27 H7 3.5019 3.2349 2.2312 H 1 <0> 0.3906 28 H8 3.1728 2.0354 -2.2684 H 1 <0> 0.2146 29 H9 2.2052 -2.6921 2.1025 H 1 <0> 0.2018 30 H10 4.6173 -2.8252 -2.2966 H 1 <0> 0.3677 31 H11 5.2604 -3.6450 -1.1460 H 1 <0> 0.3719 32 H12 -0.8759 -0.4094 0.0082 H 1 <0> 0.3884 33 H13 -2.1308 3.1997 -1.8384 H 1 <0> 0.3897 @BOND 1 1 2 2 2 1 23 1 3 1 24 1 4 2 8 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 22 1 9 5 6 1 10 5 7 1 11 5 21 1 12 7 8 1 13 7 9 1 14 7 11 1 15 9 10 1 16 9 25 1 17 9 26 1 18 10 27 1 19 11 15 1 20 11 12 1 21 12 13 2 22 12 28 1 23 13 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 16 17 ar 28 17 18 ar 29 17 29 1 30 18 19 ar 31 19 20 1 32 20 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC03872225 33 35 0 0 0 SMALL USER_CHARGES 2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol @ATOM 1 C1 5.8470 4.5061 1.9420 C.2 1 <0> -0.1676 2 C2 5.8845 3.3351 1.3404 C.2 1 <0> -0.0158 3 C3 6.2265 1.9808 1.9550 C.3 1 <0> 0.0779 4 H1 7.2575 1.7029 1.7362 H 1 <0> 0.0988 5 C4 5.2329 1.0394 1.2280 C.3 1 <0> 0.0916 6 H2 5.7158 0.1015 0.9534 H 1 <0> 0.1012 7 C5 4.8542 1.8490 -0.0313 C.3 1 <0> 0.3405 8 O1 5.6254 3.0615 0.0223 O.3 1 <0> -0.2846 9 C6 5.2069 1.0566 -1.2917 C.3 1 <0> 0.0784 10 O2 4.8699 1.8260 -2.4478 O.3 1 <0> -0.5562 11 N1 3.4230 2.1615 -0.0175 N.pl3 1 <0> -0.4592 12 C7 2.8695 3.4072 -0.0053 C.2 1 <0> 0.2819 13 N2 1.5713 3.3168 0.0057 N.2 1 <0> -0.4695 14 C8 1.2102 2.0111 0.0013 C.ar 1 <0> -0.1037 15 C9 2.3940 1.2541 -0.0136 C.ar 1 <0> 0.3306 16 N3 2.3124 -0.0723 -0.0200 N.ar 1 <0> -0.5309 17 C10 1.1408 -0.6725 -0.0124 C.ar 1 <0> 0.3423 18 N4 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5518 19 C11 -0.0159 1.3249 0.0093 C.ar 1 <0> 0.4528 20 N5 -1.2145 2.0167 0.0188 N.pl3 1 <0> -0.7526 21 O3 4.0814 0.7954 2.0383 O.3 1 <0> -0.5221 22 O4 5.9890 1.9841 3.3641 O.3 1 <0> -0.5406 23 H3 6.0760 4.5798 2.9948 H 1 <0> 0.1330 24 H4 5.5874 5.3926 1.3824 H 1 <0> 0.1215 25 H5 6.2752 0.8404 -1.2979 H 1 <0> 0.0777 26 H6 4.6469 0.1216 -1.3016 H 1 <0> 0.0862 27 H7 5.0668 1.3843 -3.2852 H 1 <0> 0.3901 28 H8 3.4262 4.3326 -0.0045 H 1 <0> 0.2145 29 H9 1.1097 -1.7520 -0.0179 H 1 <0> 0.2052 30 H10 -1.7427 1.7795 -0.7965 H 1 <0> 0.3654 31 H11 -1.2145 2.9867 0.0241 H 1 <0> 0.3818 32 H12 4.2658 0.2901 2.8419 H 1 <0> 0.3935 33 H13 6.5862 2.5588 3.8622 H 1 <0> 0.3896 @BOND 1 1 2 2 2 1 23 1 3 1 24 1 4 2 8 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 22 1 9 5 6 1 10 5 7 1 11 5 21 1 12 7 8 1 13 7 9 1 14 7 11 1 15 9 10 1 16 9 25 1 17 9 26 1 18 10 27 1 19 11 15 1 20 11 12 1 21 12 13 2 22 12 28 1 23 13 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 16 17 ar 28 17 18 ar 29 17 29 1 30 18 19 ar 31 19 20 1 32 20 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE ZINC01742291 19 18 0 0 0 SMALL USER_CHARGES 2-amino-4-hydroxy-pentanedioic acid @ATOM 1 C1 1.0180 3.6060 1.4324 C.3 1 <0> -0.1402 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> -0.0092 3 H1 0.4562 3.4914 -0.6442 H 1 <0> 0.1336 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4597 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6265 6 C4 0.9530 5.1345 1.4212 C.3 1 <0> 0.0463 7 H2 0.1840 5.4603 0.7207 H 1 <0> 0.1154 8 C5 0.6174 5.6332 2.8031 C.2 1 <0> 0.4406 9 O2 1.4218 6.2908 3.4199 O.co2 1 <0> -0.6272 10 O3 2.2185 5.6622 1.0186 O.3 1 <0> -0.5701 11 H3 0.0830 3.2053 1.8238 H 1 <0> 0.1274 12 H4 1.8449 3.2821 2.0644 H 1 <0> 0.0799 13 H5 3.2893 3.1803 0.1103 H 1 <0> 0.4252 14 H6 2.6906 3.2654 -1.4389 H 1 <0> 0.4195 15 H7 2.9512 5.4121 1.5979 H 1 <0> 0.3812 16 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7090 17 N1 2.5472 3.5608 -0.4746 N.4 1 <0> -0.6247 18 H8 2.5780 4.5861 -0.4302 H 1 <0> 0.4252 19 O5 -0.5750 5.3467 3.3489 O.co2 1 <0> -0.7469 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 2 9 4 16 1 10 6 7 1 11 6 8 1 12 6 10 1 13 8 9 2 14 8 19 1 15 10 15 1 16 13 17 1 17 14 17 1 18 17 18 1 @MOLECULE ZINC08624942 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1468 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0930 3 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> -0.1762 4 C4 1.7248 -1.3088 -1.1343 C.2 1 <0> -0.1499 5 C5 2.4302 -1.7948 -2.3741 C.3 1 <0> -0.0811 6 C6 3.9237 -1.4799 -2.2678 C.3 1 <0> -0.1458 7 H1 4.0672 -0.4180 -2.0683 H 1 <0> 0.1008 8 C7 4.6384 -1.8715 -3.5735 C.3 1 <0> -0.0581 9 H2 5.1256 -0.9998 -4.0105 H 1 <0> 0.0829 10 C8 5.6928 -2.9293 -3.1822 C.3 1 <0> -0.0976 11 C9 5.9411 -2.6609 -1.6769 C.3 1 <0> -0.1861 12 C10 4.5509 -2.3061 -1.1586 C.2 1 <0> 0.3764 13 O1 4.0578 -2.6140 -0.1002 O.2 1 <0> -0.4509 14 C11 3.6361 -2.4663 -4.5647 C.3 1 <0> -0.1803 15 C12 4.3254 -2.7304 -5.8785 C.2 1 <0> 0.4892 16 O2 5.5086 -2.4672 -6.0100 O.co2 1 <0> -0.6956 17 O3 3.6998 -3.2072 -6.8101 O.co2 1 <0> -0.7083 18 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0540 19 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0539 20 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0515 21 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0626 22 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0657 23 H8 0.3742 -0.1634 -2.2118 H 1 <0> 0.1061 24 H9 2.0581 -1.6354 -0.1603 H 1 <0> 0.1171 25 H10 2.2920 -2.8715 -2.4723 H 1 <0> 0.0753 26 H11 2.0147 -1.2939 -3.2485 H 1 <0> 0.0801 27 H12 5.3004 -3.9350 -3.3324 H 1 <0> 0.0638 28 H13 6.6099 -2.7855 -3.7534 H 1 <0> 0.0880 29 H14 6.3202 -3.5557 -1.1831 H 1 <0> 0.0812 30 H15 6.6273 -1.8248 -1.5423 H 1 <0> 0.1006 31 H16 3.2426 -3.4015 -4.1664 H 1 <0> 0.0581 32 H17 2.8170 -1.7638 -4.7188 H 1 <0> 0.0626 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 2 9 3 23 1 10 4 5 1 11 4 24 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 27 1 23 10 28 1 24 11 12 1 25 11 29 1 26 11 30 1 27 12 13 2 28 14 15 1 29 14 31 1 30 14 32 1 31 15 16 2 32 15 17 1 @MOLECULE ZINC04095649 24 23 0 0 0 SMALL USER_CHARGES 1,2,4,5,6-pentahydroxyhexan-3-one @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0508 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0793 3 H1 0.5324 3.3879 0.8570 H 1 <0> 0.1237 4 C3 2.5297 3.7253 0.1236 C.3 1 <0> 0.0436 5 H2 2.9320 3.4914 1.0087 H 1 <0> 0.1256 6 C4 2.4022 5.2225 0.0097 C.2 1 <0> 0.3140 7 O1 2.6477 5.7715 -1.0376 O.2 1 <0> -0.4169 8 C5 1.9683 6.0348 1.2026 C.3 1 <0> 0.0789 9 H3 1.2439 5.5485 1.6913 H 1 <0> 0.1207 10 C6 3.1613 6.2458 2.1371 C.3 1 <0> 0.0493 11 O2 2.7254 6.9146 3.3223 O.3 1 <0> -0.5577 12 O3 1.4778 7.3027 0.7626 O.3 1 <0> -0.5296 13 O4 3.3692 3.2375 -0.9249 O.3 1 <0> -0.5358 14 O5 0.5223 3.5133 -1.2052 O.3 1 <0> -0.5406 15 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5638 16 H4 1.8401 1.2428 0.8812 H 1 <0> 0.0606 17 H5 1.8231 1.2523 -0.8987 H 1 <0> 0.0596 18 H6 3.5906 5.2796 2.4021 H 1 <0> 0.0634 19 H7 3.9142 6.8523 1.6337 H 1 <0> 0.0588 20 H8 3.4313 7.0817 3.9618 H 1 <0> 0.3875 21 H9 2.1286 7.8302 0.2797 H 1 <0> 0.3836 22 H10 3.0399 3.4290 -1.8137 H 1 <0> 0.3850 23 H11 1.0134 3.2774 -2.0040 H 1 <0> 0.3750 24 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3850 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC38139289 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3800 0.0096 C.ar 1 <0> -0.1048 2 C2 1.1681 2.0957 0.0022 C.ar 1 <0> -0.1230 3 C3 2.3775 1.4339 -0.0130 C.ar 1 <0> -0.0923 4 C4 2.4051 0.0352 -0.0208 C.ar 1 <0> -0.0844 5 C5 1.2032 -0.6808 -0.0131 C.ar 1 <0> -0.0984 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1230 7 C7 3.6910 -0.6789 -0.0374 C.2 1 <0> -0.0099 8 C8 3.7135 -2.0295 -0.0449 C.2 1 <0> -0.2375 9 C9 4.9918 -2.7393 -0.0614 C.2 1 <0> 0.4243 10 O1 6.0356 -2.1131 -0.0684 O.2 1 <0> -0.4589 11 C10 5.0164 -4.2182 -0.0696 C.ar 1 <0> -0.1613 12 C11 3.8210 -4.9394 -0.0674 C.ar 1 <0> -0.0743 13 C12 3.8511 -6.3184 -0.0756 C.ar 1 <0> -0.1330 14 C13 5.0626 -6.9870 -0.0854 C.ar 1 <0> -0.0893 15 C14 6.2511 -6.2783 -0.0876 C.ar 1 <0> -0.1316 16 C15 6.2352 -4.8990 -0.0854 C.ar 1 <0> -0.0634 17 H1 -0.9608 1.9042 0.0260 H 1 <0> 0.1259 18 H2 1.1450 3.1754 0.0078 H 1 <0> 0.1278 19 H3 3.3010 1.9937 -0.0191 H 1 <0> 0.1290 20 H4 1.2162 -1.7607 -0.0194 H 1 <0> 0.1277 21 H5 -0.9266 -0.5553 0.0079 H 1 <0> 0.1273 22 H6 4.6172 -0.1233 -0.0436 H 1 <0> 0.1357 23 H7 2.7874 -2.5851 -0.0387 H 1 <0> 0.1347 24 H8 2.8748 -4.4187 -0.0590 H 1 <0> 0.1310 25 H9 2.9271 -6.8775 -0.0739 H 1 <0> 0.1298 26 H10 5.0806 -8.0669 -0.0911 H 1 <0> 0.1281 27 H11 7.1932 -6.8063 -0.0950 H 1 <0> 0.1300 28 H12 7.1634 -4.3470 -0.0916 H 1 <0> 0.1338 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 28 1 @MOLECULE ZINC04095652 21 20 0 0 0 SMALL USER_CHARGES 2-(2-amino-3-sulfanyl-propanoyl)aminoacetic acid @ATOM 1 C1 -2.7988 0.3842 -1.4032 C.3 1 <0> -0.1078 2 C2 -2.4820 0.8526 0.0185 C.3 1 <0> 0.0373 3 H1 -2.3882 -0.0132 0.6739 H 1 <0> 0.1733 4 C3 -1.1873 1.6238 0.0165 C.2 1 <0> 0.4921 5 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5367 6 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6639 7 C4 1.2475 1.7155 -0.0006 C.3 1 <0> 0.0677 8 C5 2.4061 0.7519 -0.0169 C.2 1 <0> 0.4559 9 O2 2.2015 -0.4389 -0.0213 O.co2 1 <0> -0.6327 10 S1 -4.3573 -0.5441 -1.4009 S.3 1 <0> -0.2465 11 H2 -2.8926 1.2500 -2.0586 H 1 <0> 0.1190 12 H3 -1.9941 -0.2577 -1.7620 H 1 <0> 0.1395 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.4173 14 H5 1.2883 2.3477 -0.8877 H 1 <0> 0.0870 15 H6 1.3053 2.3381 0.8922 H 1 <0> 0.0879 16 H7 -3.4125 1.9881 1.4618 H 1 <0> 0.4445 17 H8 -3.6735 2.5281 -0.0894 H 1 <0> 0.4433 18 H9 -4.5270 -0.8983 -2.6872 H 1 <0> 0.1401 19 O3 3.6654 1.2165 -0.0264 O.co2 1 <0> -0.7361 20 N2 -3.5860 1.7017 0.4998 N.4 1 <0> -0.6259 21 H10 -4.4628 1.1688 0.4618 H 1 <0> 0.4447 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 13 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 2 16 8 19 1 17 10 18 1 18 16 20 1 19 17 20 1 20 20 21 1 @MOLECULE ZINC01731997 26 25 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxyoctanoic acid @ATOM 1 C1 -0.8004 1.6195 -6.2282 C.3 1 <0> -0.1522 2 C2 -0.0604 1.1126 -4.9886 C.3 1 <0> -0.1261 3 C3 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1196 4 C4 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1206 5 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1137 6 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1322 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0620 8 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0962 9 C8 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4368 10 O1 0.4923 1.6941 3.2786 O.co2 1 <0> -0.6345 11 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5616 12 H2 -0.8152 2.7094 -6.2222 H 1 <0> 0.0522 13 H3 -0.2902 1.2680 -7.1250 H 1 <0> 0.0502 14 H4 -1.8230 1.2422 -6.2204 H 1 <0> 0.0524 15 H5 0.9622 1.4899 -4.9964 H 1 <0> 0.0594 16 H6 -0.0456 0.0228 -4.9946 H 1 <0> 0.0599 17 H7 -1.7991 1.2288 -3.7221 H 1 <0> 0.0596 18 H8 -0.7913 2.6960 -3.7239 H 1 <0> 0.0595 19 H9 0.9860 1.4765 -2.4981 H 1 <0> 0.0583 20 H10 -0.0218 0.0093 -2.4963 H 1 <0> 0.0599 21 H11 -1.7753 1.2154 -1.2238 H 1 <0> 0.0573 22 H12 -0.7675 2.6825 -1.2255 H 1 <0> 0.0632 23 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.0758 24 H14 1.0099 1.4631 0.0003 H 1 <0> 0.0559 25 H15 0.2576 3.3450 1.3680 H 1 <0> 0.3692 26 O3 -0.1192 -0.3456 2.6877 O.co2 1 <0> -0.7673 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 23 1 19 6 24 1 20 7 8 1 21 7 9 1 22 7 11 1 23 9 10 2 24 9 26 1 25 11 25 1 @MOLECULE ZINC03649876 23 22 0 0 0 SMALL USER_CHARGES 2-(2-methylbutanoylamino)acetic acid @ATOM 1 C1 -4.9699 1.0529 -0.0944 C.3 1 <0> -0.1525 2 C2 -3.6583 1.8309 0.0294 C.3 1 <0> -0.1038 3 C3 -2.4820 0.8526 0.0185 C.3 1 <0> -0.1110 4 H1 -2.5355 0.2301 -0.8747 H 1 <0> 0.0941 5 C4 -2.5452 -0.0348 1.2632 C.3 1 <0> -0.1457 6 C5 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5062 7 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5593 8 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7049 9 C6 1.2475 1.7155 -0.0006 C.3 1 <0> 0.0751 10 C7 2.4061 0.7519 -0.0169 C.2 1 <0> 0.4590 11 O2 2.2015 -0.4389 -0.0213 O.co2 1 <0> -0.6362 12 H2 -4.9727 0.4917 -1.0288 H 1 <0> 0.0529 13 H3 -5.0635 0.3628 0.7441 H 1 <0> 0.0560 14 H4 -5.8079 1.7499 -0.0866 H 1 <0> 0.0535 15 H5 -3.6555 2.3921 0.9638 H 1 <0> 0.0667 16 H6 -3.5647 2.5210 -0.8092 H 1 <0> 0.0687 17 H7 -3.4817 -0.5926 1.2646 H 1 <0> 0.0659 18 H8 -1.7072 -0.7318 1.2554 H 1 <0> 0.0634 19 H9 -2.4918 0.5877 2.1563 H 1 <0> 0.0588 20 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4069 21 H11 1.2883 2.3477 -0.8877 H 1 <0> 0.0720 22 H12 1.3053 2.3381 0.8922 H 1 <0> 0.0720 23 O3 3.6654 1.2165 -0.0264 O.co2 1 <0> -0.7577 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 17 1 12 5 18 1 13 5 19 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 20 1 18 9 10 1 19 9 21 1 20 9 22 1 21 10 11 2 22 10 23 1 @MOLECULE ZINC04429036 81 85 0 0 0 SMALL USER_CHARGES 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol @ATOM 1 C1 7.2521 -3.2754 9.0516 C.3 1 <0> -0.1505 2 C2 7.9645 -3.0885 7.7086 C.3 1 <0> -0.0812 3 H1 8.5289 -3.9969 7.4845 H 1 <0> 0.0624 4 C3 8.9371 -1.9229 7.8241 C.3 1 <0> -0.1131 5 C4 9.6064 -1.7379 6.4613 C.3 1 <0> -0.1105 6 C5 8.5632 -1.2261 5.4657 C.3 1 <0> -0.0394 7 C6 8.2920 0.2476 5.7391 C.3 1 <0> -0.1068 8 C7 7.3354 0.8238 4.6991 C.3 1 <0> -0.1059 9 C8 5.9911 0.1121 4.7574 C.3 1 <0> 0.0002 10 C9 6.1384 -1.3669 4.7835 C.2 1 <0> -0.0721 11 C10 5.2950 -2.1874 4.1834 C.2 1 <0> -0.1759 12 C11 4.1495 -1.6501 3.3605 C.3 1 <0> -0.0803 13 C12 4.6839 -0.3934 2.6692 C.3 1 <0> -0.0566 14 H2 5.6442 -0.7006 2.1901 H 1 <0> 0.0621 15 C13 5.0415 0.6536 3.6876 C.3 1 <0> -0.0271 16 C14 5.5466 1.9532 3.0890 C.3 1 <0> -0.1162 17 C15 5.0995 2.1507 1.6332 C.3 1 <0> -0.1072 18 C16 3.7069 1.5664 1.4723 C.3 1 <0> -0.0683 19 H3 3.1396 1.8914 2.3806 H 1 <0> 0.0686 20 C17 3.7896 0.0505 1.5242 C.3 1 <0> -0.0320 21 C18 2.3817 -0.5298 1.5977 C.3 1 <0> -0.1030 22 C19 1.5956 -0.0736 0.3655 C.3 1 <0> -0.1516 23 C20 1.5081 1.4416 0.2873 C.3 1 <0> 0.1189 24 H4 0.9005 1.8021 1.1283 H 1 <0> 0.0451 25 C21 2.8738 2.1367 0.3463 C.3 1 <0> -0.0360 26 C22 3.5619 2.1133 -1.0134 C.3 1 <0> -0.1332 27 C23 2.5865 3.6259 0.6805 C.3 1 <0> -0.1481 28 O1 0.8458 1.8161 -0.9266 O.3 1 <0> -0.5653 29 C24 4.4596 -0.5153 0.2587 C.3 1 <0> -0.1533 30 C25 3.7849 0.9973 4.5064 C.3 1 <0> -0.1722 31 C26 7.3199 -2.0653 5.4287 C.3 1 <0> -0.0251 32 H5 7.5767 -2.8576 4.6616 H 1 <0> 0.0519 33 C27 6.9297 -2.8733 6.6275 C.3 1 <0> -0.0646 34 H6 6.6783 -3.8910 6.2512 H 1 <0> 0.0511 35 C28 5.6558 -2.3519 7.2876 C.3 1 <0> -0.1618 36 C29 5.3334 0.5492 6.0759 C.3 1 <0> -0.1598 37 C30 9.2277 -1.3316 4.0782 C.3 1 <0> -0.1495 38 H7 6.5934 -4.1421 8.9959 H 1 <0> 0.0536 39 H8 7.9919 -3.4312 9.8367 H 1 <0> 0.0493 40 H9 6.6640 -2.3860 9.2778 H 1 <0> 0.0621 41 H10 8.4033 -1.0170 8.1027 H 1 <0> 0.0655 42 H11 9.6933 -2.1487 8.5755 H 1 <0> 0.0598 43 H12 9.9992 -2.6916 6.1125 H 1 <0> 0.0617 44 H13 10.4143 -1.0122 6.5423 H 1 <0> 0.0634 45 H14 9.2432 0.7973 5.6852 H 1 <0> 0.0568 46 H15 7.8926 0.3759 6.7444 H 1 <0> 0.0658 47 H16 7.7617 0.7477 3.7016 H 1 <0> 0.0672 48 H17 7.1849 1.8892 4.9232 H 1 <0> 0.0627 49 H18 5.4305 -3.2548 4.2809 H 1 <0> 0.1045 50 H19 3.2885 -1.4475 3.9816 H 1 <0> 0.0751 51 H20 3.8800 -2.3957 2.6041 H 1 <0> 0.0661 52 H21 5.1669 2.7941 3.6815 H 1 <0> 0.0600 53 H22 6.6363 1.9947 3.1071 H 1 <0> 0.0724 54 H23 5.0957 3.2200 1.4113 H 1 <0> 0.0627 55 H24 5.8093 1.6610 0.9682 H 1 <0> 0.0622 56 H25 1.8846 -0.1786 2.5015 H 1 <0> 0.0633 57 H26 2.4341 -1.6194 1.6102 H 1 <0> 0.0692 58 H27 0.5731 -0.4744 0.4503 H 1 <0> 0.0553 59 H28 2.0220 -0.4801 -0.5458 H 1 <0> 0.0750 60 H29 3.0077 2.7402 -1.7119 H 1 <0> 0.0590 61 H30 4.5787 2.4928 -0.9126 H 1 <0> 0.0510 62 H31 3.5915 1.0902 -1.3881 H 1 <0> 0.0579 63 H32 2.0716 3.6904 1.6390 H 1 <0> 0.0487 64 H33 3.5271 4.1739 0.7358 H 1 <0> 0.0556 65 H34 1.9592 4.0587 -0.0988 H 1 <0> 0.0601 66 H35 -0.0546 1.4724 -1.0054 H 1 <0> 0.3742 67 H36 3.8091 -0.3523 -0.6006 H 1 <0> 0.0634 68 H37 5.4115 -0.0103 0.0948 H 1 <0> 0.0548 69 H38 4.6324 -1.5840 0.3860 H 1 <0> 0.0511 70 H39 3.5029 0.1392 5.1166 H 1 <0> 0.0669 71 H40 3.9943 1.8496 5.1528 H 1 <0> 0.0648 72 H41 2.9673 1.2465 3.8299 H 1 <0> 0.0492 73 H42 4.8341 -2.3905 6.5725 H 1 <0> 0.0545 74 H43 5.4148 -2.9710 8.1517 H 1 <0> 0.0605 75 H44 5.8090 -1.3220 7.6099 H 1 <0> 0.0592 76 H45 4.4071 -0.0064 6.2217 H 1 <0> 0.0670 77 H46 6.0122 0.3478 6.9047 H 1 <0> 0.0495 78 H47 5.1147 1.6163 6.0366 H 1 <0> 0.0648 79 H48 10.1609 -0.7684 4.0784 H 1 <0> 0.0527 80 H49 9.4348 -2.3778 3.8531 H 1 <0> 0.0506 81 H50 8.5571 -0.9232 3.3221 H 1 <0> 0.0571 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 33 1 7 2 4 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 31 1 15 6 7 1 16 6 37 1 17 7 8 1 18 7 45 1 19 7 46 1 20 8 9 1 21 8 47 1 22 8 48 1 23 9 15 1 24 9 10 1 25 9 36 1 26 10 11 2 27 10 31 1 28 11 12 1 29 11 49 1 30 12 13 1 31 12 50 1 32 12 51 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 30 1 38 16 17 1 39 16 52 1 40 16 53 1 41 17 18 1 42 17 54 1 43 17 55 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 29 1 49 21 22 1 50 21 56 1 51 21 57 1 52 22 23 1 53 22 58 1 54 22 59 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 66 28 66 1 67 29 67 1 68 29 68 1 69 29 69 1 70 30 70 1 71 30 71 1 72 30 72 1 73 31 32 1 74 31 33 1 75 33 34 1 76 33 35 1 77 35 73 1 78 35 74 1 79 35 75 1 80 36 76 1 81 36 77 1 82 36 78 1 83 37 79 1 84 37 80 1 85 37 81 1 @MOLECULE ZINC25669369 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0522 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0849 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1216 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0293 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1546 6 C4 -1.4200 -2.0355 0.0072 C.2 1 <0> 0.3398 7 O1 -1.7276 -2.5513 -1.0405 O.2 1 <0> -0.4569 8 C5 -1.0296 -2.8931 1.1833 C.3 1 <0> -0.0107 9 H3 -0.1908 -2.4331 1.7058 H 1 <0> 0.1216 10 C6 -2.2000 -3.0182 2.1243 C.2 1 <0> 0.4834 11 O2 -2.7232 -4.1044 2.3054 O.co2 1 <0> -0.6655 12 O3 -2.6237 -2.0331 2.7045 O.co2 1 <0> -0.6810 13 O4 -0.6491 -4.1906 0.7212 O.3 1 <0> -0.5403 14 O5 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5398 15 O6 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5446 16 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5659 17 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0564 18 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0627 19 H6 -1.3485 -4.6596 0.2458 H 1 <0> 0.3793 20 H7 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3720 21 H8 0.0804 -0.1829 -2.0137 H 1 <0> 0.3695 22 H9 1.3852 2.9853 0.0049 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 19 1 19 14 20 1 20 15 21 1 21 16 22 1 @MOLECULE ZINC04429037 81 85 0 0 0 SMALL USER_CHARGES 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol @ATOM 1 C1 -0.2469 -5.7595 -9.5370 C.3 1 <0> -0.1503 2 C2 0.6404 -4.9090 -8.6261 C.3 1 <0> -0.0791 3 H1 1.2207 -5.5802 -7.9959 H 1 <0> 0.0623 4 C3 1.5994 -4.1336 -9.4978 C.3 1 <0> -0.1138 5 C4 1.2931 -2.6391 -9.4867 C.3 1 <0> -0.1076 6 C5 1.3268 -2.1413 -8.0361 C.3 1 <0> -0.0422 7 C6 2.6806 -2.4694 -7.4185 C.3 1 <0> -0.1085 8 C7 2.7523 -1.9881 -5.9729 C.3 1 <0> -0.1059 9 C8 1.6859 -2.6559 -5.1121 C.3 1 <0> 0.0008 10 C9 0.3474 -2.6140 -5.7689 C.2 1 <0> -0.0734 11 C10 -0.7722 -2.3770 -5.1160 C.2 1 <0> -0.1705 12 C11 -0.7715 -2.0401 -3.6475 C.3 1 <0> -0.0807 13 C12 0.5169 -1.2609 -3.3742 C.3 1 <0> -0.0557 14 H2 0.5232 -0.4168 -4.1005 H 1 <0> 0.0625 15 C13 1.7243 -2.1011 -3.6883 C.3 1 <0> -0.0266 16 C14 3.0430 -1.4099 -3.3928 C.3 1 <0> -0.1170 17 C15 2.9137 -0.2852 -2.3559 C.3 1 <0> -0.1063 18 C16 1.8495 -0.6679 -1.3430 C.3 1 <0> -0.0669 19 H3 2.0454 -1.7397 -1.0880 H 1 <0> 0.0684 20 C17 0.4827 -0.6105 -2.0013 C.3 1 <0> -0.0334 21 C18 -0.5399 -1.2408 -1.0629 C.3 1 <0> -0.1035 22 C19 -0.5649 -0.4482 0.2446 C.3 1 <0> -0.1514 23 C20 0.7934 -0.4012 0.9197 C.3 1 <0> 0.1201 24 H4 1.0192 -1.3991 1.3228 H 1 <0> 0.0449 25 C21 1.9459 0.0157 0.0026 C.3 1 <0> -0.0361 26 C22 2.0577 1.5352 -0.0780 C.3 1 <0> -0.1404 27 C23 3.2457 -0.4901 0.6893 C.3 1 <0> -0.1489 28 O1 0.7342 0.5083 2.0285 O.3 1 <0> -0.5664 29 C24 0.0459 0.8412 -2.2604 C.3 1 <0> -0.1533 30 C25 1.6800 -3.3753 -2.8294 C.3 1 <0> -0.1675 31 C26 0.1970 -2.7722 -7.2581 C.3 1 <0> -0.0296 32 H5 -0.6575 -2.1159 -7.4918 H 1 <0> 0.0516 33 C27 -0.2582 -4.1053 -7.7347 C.3 1 <0> -0.0626 34 H6 -1.1746 -3.9318 -8.3153 H 1 <0> 0.0543 35 C28 -0.6553 -4.9930 -6.5640 C.3 1 <0> -0.1566 36 C29 2.0929 -4.1272 -4.9668 C.3 1 <0> -0.1546 37 C30 1.1207 -0.6239 -8.0491 C.3 1 <0> -0.1438 38 H7 -0.8868 -5.1080 -10.1322 H 1 <0> 0.0532 39 H8 0.3794 -6.3572 -10.1992 H 1 <0> 0.0533 40 H9 -0.8656 -6.4192 -8.9286 H 1 <0> 0.0527 41 H10 2.6191 -4.3029 -9.1549 H 1 <0> 0.0627 42 H11 1.5123 -4.5027 -10.5254 H 1 <0> 0.0590 43 H12 2.0400 -2.1013 -10.0739 H 1 <0> 0.0622 44 H13 0.3036 -2.4552 -9.9104 H 1 <0> 0.0607 45 H14 2.8604 -3.5453 -7.4643 H 1 <0> 0.0684 46 H15 3.4687 -1.9717 -7.9999 H 1 <0> 0.0562 47 H16 2.6491 -0.9045 -5.9300 H 1 <0> 0.0650 48 H17 3.7444 -2.2504 -5.5763 H 1 <0> 0.0622 49 H18 -1.7149 -2.3937 -5.6533 H 1 <0> 0.1035 50 H19 -1.6360 -1.3971 -3.4326 H 1 <0> 0.0659 51 H20 -0.8452 -2.9343 -3.0422 H 1 <0> 0.0753 52 H21 3.4592 -0.9666 -4.3006 H 1 <0> 0.0726 53 H22 3.7617 -2.1471 -3.0171 H 1 <0> 0.0600 54 H23 2.6526 0.6440 -2.8625 H 1 <0> 0.0612 55 H24 3.8800 -0.1478 -1.8657 H 1 <0> 0.0620 56 H25 -0.2626 -2.2761 -0.8631 H 1 <0> 0.0636 57 H26 -1.5270 -1.2094 -1.5249 H 1 <0> 0.0699 58 H27 -1.2679 -0.9564 0.9290 H 1 <0> 0.0548 59 H28 -0.9499 0.5552 0.0895 H 1 <0> 0.0750 60 H29 2.9577 1.8045 -0.6309 H 1 <0> 0.0495 61 H30 1.1832 1.9372 -0.5895 H 1 <0> 0.0610 62 H31 2.1122 1.9495 0.9287 H 1 <0> 0.0641 63 H32 3.3245 -0.0531 1.6848 H 1 <0> 0.0593 64 H33 3.2143 -1.5766 0.7709 H 1 <0> 0.0489 65 H34 4.1097 -0.1953 0.0937 H 1 <0> 0.0557 66 H35 0.0280 0.3136 2.6597 H 1 <0> 0.3736 67 H36 -0.1336 1.3419 -1.3090 H 1 <0> 0.0649 68 H37 0.8317 1.3654 -2.8043 H 1 <0> 0.0551 69 H38 -0.8699 0.8451 -2.8515 H 1 <0> 0.0513 70 H39 1.5819 -3.1020 -1.7787 H 1 <0> 0.0505 71 H40 0.8270 -3.9849 -3.1274 H 1 <0> 0.0617 72 H41 2.5997 -3.9424 -2.9730 H 1 <0> 0.0642 73 H42 -1.4677 -4.5222 -6.0103 H 1 <0> 0.0550 74 H43 -0.9845 -5.9623 -6.9383 H 1 <0> 0.0486 75 H44 0.2020 -5.1300 -5.9048 H 1 <0> 0.0656 76 H45 1.3243 -4.6634 -4.4102 H 1 <0> 0.0673 77 H46 2.2033 -4.5730 -5.9553 H 1 <0> 0.0504 78 H47 3.0403 -4.1910 -4.4316 H 1 <0> 0.0601 79 H48 1.1191 -0.2488 -7.0257 H 1 <0> 0.0579 80 H49 1.9290 -0.1522 -8.6077 H 1 <0> 0.0530 81 H50 0.1672 -0.3908 -8.5230 H 1 <0> 0.0510 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 33 1 7 2 4 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 31 1 15 6 7 1 16 6 37 1 17 7 8 1 18 7 45 1 19 7 46 1 20 8 9 1 21 8 47 1 22 8 48 1 23 9 15 1 24 9 10 1 25 9 36 1 26 10 11 2 27 10 31 1 28 11 12 1 29 11 49 1 30 12 13 1 31 12 50 1 32 12 51 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 30 1 38 16 17 1 39 16 52 1 40 16 53 1 41 17 18 1 42 17 54 1 43 17 55 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 29 1 49 21 22 1 50 21 56 1 51 21 57 1 52 22 23 1 53 22 58 1 54 22 59 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 66 28 66 1 67 29 67 1 68 29 68 1 69 29 69 1 70 30 70 1 71 30 71 1 72 30 72 1 73 31 32 1 74 31 33 1 75 33 34 1 76 33 35 1 77 35 73 1 78 35 74 1 79 35 75 1 80 36 76 1 81 36 77 1 82 36 78 1 83 37 79 1 84 37 80 1 85 37 81 1 @MOLECULE ZINC04429038 81 85 0 0 0 SMALL USER_CHARGES 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol @ATOM 1 C1 4.8400 2.6524 -3.5003 C.3 1 <0> -0.1507 2 C2 4.3603 2.1220 -2.1445 C.3 1 <0> -0.0839 3 H1 5.2037 2.1239 -1.4466 H 1 <0> 0.0635 4 C3 3.8688 0.6926 -2.3171 C.3 1 <0> -0.1118 5 C4 3.2153 0.1340 -1.0463 C.3 1 <0> -0.1108 6 C5 2.0127 1.0335 -0.7002 C.3 1 <0> -0.0428 7 C6 1.3057 0.5744 0.5713 C.3 1 <0> -0.1063 8 C7 0.0755 1.4356 0.8747 C.3 1 <0> -0.1037 9 C8 0.2860 2.9138 0.6239 C.3 1 <0> -0.0016 10 C9 1.7371 3.2408 0.4690 C.2 1 <0> -0.0745 11 C10 2.3544 4.1508 1.1702 C.2 1 <0> -0.1715 12 C11 1.7192 4.9054 2.2986 C.3 1 <0> -0.0801 13 C12 0.5377 4.0778 2.8216 C.3 1 <0> -0.0563 14 H2 0.9409 3.1064 3.1724 H 1 <0> 0.0683 15 C13 -0.4159 3.7939 1.6834 C.3 1 <0> -0.0288 16 C14 -1.7109 3.1134 2.1098 C.3 1 <0> -0.1193 17 C15 -2.0456 3.3381 3.5892 C.3 1 <0> -0.1078 18 C16 -1.5902 4.7432 3.9587 C.3 1 <0> -0.0663 19 H3 -1.8717 5.3857 3.0847 H 1 <0> 0.0670 20 C17 -0.0731 4.7655 4.0360 C.3 1 <0> -0.0362 21 C18 0.4060 6.2024 4.2052 C.3 1 <0> -0.1035 22 C19 -0.2221 6.7925 5.4698 C.3 1 <0> -0.1531 23 C20 -1.7391 6.7782 5.3995 C.3 1 <0> 0.1191 24 H4 -2.0617 7.4581 4.5987 H 1 <0> 0.0449 25 C21 -2.3173 5.3870 5.1168 C.3 1 <0> -0.0354 26 C22 -3.7930 5.6092 4.6862 C.3 1 <0> -0.1472 27 C23 -2.3457 4.5419 6.3834 C.3 1 <0> -0.1357 28 O1 -2.2768 7.2668 6.6310 O.3 1 <0> -0.5649 29 C24 0.4347 3.9614 5.2457 C.3 1 <0> -0.1539 30 C25 -0.7729 5.0957 0.9352 C.3 1 <0> -0.1514 31 C26 2.6016 2.4092 -0.4346 C.3 1 <0> -0.0354 32 H5 3.4943 2.1661 0.2507 H 1 <0> 0.0511 33 C27 3.2740 3.0641 -1.6032 C.3 1 <0> -0.0613 34 H6 3.8195 3.9592 -1.2129 H 1 <0> 0.0563 35 C28 2.3637 3.5651 -2.7065 C.3 1 <0> -0.1480 36 C29 -0.4409 3.3096 -0.6717 C.3 1 <0> -0.1764 37 C30 1.0354 0.9231 -1.8617 C.3 1 <0> -0.1654 38 H7 5.2487 3.6550 -3.3743 H 1 <0> 0.0533 39 H8 5.6119 1.9924 -3.8962 H 1 <0> 0.0515 40 H9 4.0004 2.6870 -4.1946 H 1 <0> 0.0594 41 H10 3.2021 0.6224 -3.1698 H 1 <0> 0.0648 42 H11 4.7408 0.0575 -2.5520 H 1 <0> 0.0508 43 H12 3.9220 0.1535 -0.2192 H 1 <0> 0.0600 44 H13 2.8565 -0.8796 -1.2212 H 1 <0> 0.0632 45 H14 2.0084 0.6341 1.4063 H 1 <0> 0.0560 46 H15 0.9977 -0.4659 0.4494 H 1 <0> 0.0596 47 H16 -0.1586 1.2870 1.9413 H 1 <0> 0.0630 48 H17 -0.7784 1.0747 0.2997 H 1 <0> 0.0641 49 H18 3.3829 4.3644 0.9247 H 1 <0> 0.0978 50 H19 2.4589 5.0036 3.1027 H 1 <0> 0.0652 51 H20 1.4203 5.8928 1.9773 H 1 <0> 0.0771 52 H21 -1.6821 2.0462 1.9242 H 1 <0> 0.0731 53 H22 -2.5356 3.5316 1.5163 H 1 <0> 0.0569 54 H23 -1.5345 2.5889 4.1902 H 1 <0> 0.0632 55 H24 -3.1204 3.2333 3.7229 H 1 <0> 0.0634 56 H25 1.4933 6.2162 4.3003 H 1 <0> 0.0692 57 H26 0.1120 6.7957 3.3402 H 1 <0> 0.0633 58 H27 0.1139 7.8390 5.5580 H 1 <0> 0.0562 59 H28 0.1239 6.2688 6.3566 H 1 <0> 0.0745 60 H29 -4.2481 4.6499 4.4401 H 1 <0> 0.0553 61 H30 -4.3440 6.0737 5.5039 H 1 <0> 0.0602 62 H31 -3.8224 6.2601 3.8124 H 1 <0> 0.0487 63 H32 -1.3385 4.4676 6.7933 H 1 <0> 0.0587 64 H33 -3.0030 5.0087 7.1170 H 1 <0> 0.0606 65 H34 -2.7160 3.5445 6.1465 H 1 <0> 0.0508 66 H35 -1.9571 8.1451 6.8787 H 1 <0> 0.3743 67 H36 1.5184 3.8611 5.1862 H 1 <0> 0.0508 68 H37 0.1679 4.4816 6.1657 H 1 <0> 0.0632 69 H38 -0.0225 2.9720 5.2422 H 1 <0> 0.0557 70 H39 -1.5688 4.8958 0.2177 H 1 <0> 0.0611 71 H40 -1.1090 5.8458 1.6511 H 1 <0> 0.0501 72 H41 0.1069 5.4649 0.4082 H 1 <0> 0.0597 73 H42 1.4592 3.9865 -2.2678 H 1 <0> 0.0610 74 H43 2.8798 4.3330 -3.2827 H 1 <0> 0.0527 75 H44 2.0973 2.7362 -3.3622 H 1 <0> 0.0608 76 H45 -1.5005 3.0701 -0.5815 H 1 <0> 0.0534 77 H46 -0.3235 4.3798 -0.8418 H 1 <0> 0.0700 78 H47 -0.0142 2.7594 -1.5103 H 1 <0> 0.0716 79 H48 0.0478 1.2516 -1.5379 H 1 <0> 0.0700 80 H49 1.3760 1.5521 -2.6842 H 1 <0> 0.0692 81 H50 0.9825 -0.1134 -2.1947 H 1 <0> 0.0505 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 33 1 7 2 4 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 31 1 15 6 7 1 16 6 37 1 17 7 8 1 18 7 45 1 19 7 46 1 20 8 9 1 21 8 47 1 22 8 48 1 23 9 15 1 24 9 10 1 25 9 36 1 26 10 11 2 27 10 31 1 28 11 12 1 29 11 49 1 30 12 13 1 31 12 50 1 32 12 51 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 30 1 38 16 17 1 39 16 52 1 40 16 53 1 41 17 18 1 42 17 54 1 43 17 55 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 29 1 49 21 22 1 50 21 56 1 51 21 57 1 52 22 23 1 53 22 58 1 54 22 59 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 66 28 66 1 67 29 67 1 68 29 68 1 69 29 69 1 70 30 70 1 71 30 71 1 72 30 72 1 73 31 32 1 74 31 33 1 75 33 34 1 76 33 35 1 77 35 73 1 78 35 74 1 79 35 75 1 80 36 76 1 81 36 77 1 82 36 78 1 83 37 79 1 84 37 80 1 85 37 81 1 @MOLECULE ZINC04429039 81 85 0 0 0 SMALL USER_CHARGES 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol @ATOM 1 C1 2.3975 -2.5387 -1.2399 C.3 1 <0> -0.1499 2 C2 1.8777 -1.2781 -0.5357 C.3 1 <0> -0.0820 3 H1 2.3112 -1.2769 0.4810 H 1 <0> 0.0646 4 C3 2.3883 -0.0490 -1.2603 C.3 1 <0> -0.1090 5 C4 1.5657 0.3645 -2.4805 C.3 1 <0> -0.1084 6 C5 0.1084 0.5629 -2.0221 C.3 1 <0> -0.0436 7 C6 -0.7954 1.0212 -3.1600 C.3 1 <0> -0.1049 8 C7 -2.2329 1.2547 -2.6860 C.3 1 <0> -0.1030 9 C8 -2.7276 0.1956 -1.7233 C.3 1 <0> -0.0024 10 C9 -1.8272 -1.0005 -1.7333 C.2 1 <0> -0.0738 11 C10 -2.2518 -2.2241 -1.9093 C.2 1 <0> -0.1717 12 C11 -3.6843 -2.5705 -2.1865 C.3 1 <0> -0.0797 13 C12 -4.3429 -1.3472 -2.8391 C.3 1 <0> -0.0567 14 H2 -3.7654 -1.1200 -3.7600 H 1 <0> 0.0677 15 C13 -4.2141 -0.1568 -1.9136 C.3 1 <0> -0.0273 16 C14 -4.9641 1.0805 -2.3883 C.3 1 <0> -0.1192 17 C15 -6.0926 0.7589 -3.3731 C.3 1 <0> -0.1074 18 C16 -6.7154 -0.5619 -2.9503 C.3 1 <0> -0.0652 19 H3 -6.7743 -0.5175 -1.8314 H 1 <0> 0.0664 20 C17 -5.7580 -1.6903 -3.2841 C.3 1 <0> -0.0359 21 C18 -6.2761 -2.9909 -2.6818 C.3 1 <0> -0.1030 22 C19 -7.6715 -3.2767 -3.2429 C.3 1 <0> -0.1517 23 C20 -8.6447 -2.1550 -2.9195 C.3 1 <0> 0.1187 24 H4 -8.8058 -2.1292 -1.8335 H 1 <0> 0.0454 25 C21 -8.1528 -0.7739 -3.3679 C.3 1 <0> -0.0358 26 C22 -8.4068 -0.5615 -4.8566 C.3 1 <0> -0.1326 27 C23 -9.0247 0.2635 -2.6097 C.3 1 <0> -0.1476 28 O1 -9.9048 -2.4259 -3.5457 O.3 1 <0> -0.5655 29 C24 -5.6526 -1.8955 -4.8039 C.3 1 <0> -0.1538 30 C25 -4.7209 -0.5152 -0.5016 C.3 1 <0> -0.1519 31 C26 -0.3445 -0.8193 -1.5776 C.3 1 <0> -0.0357 32 H5 0.0485 -1.4879 -2.4301 H 1 <0> 0.0509 33 C27 0.3594 -1.3781 -0.3843 C.3 1 <0> -0.0578 34 H6 0.1313 -2.4764 -0.3541 H 1 <0> 0.0578 35 C28 -0.0943 -0.8281 0.9608 C.3 1 <0> -0.1531 36 C29 -2.7188 0.7903 -0.3054 C.3 1 <0> -0.1774 37 C30 0.1307 1.6358 -0.9424 C.3 1 <0> -0.1628 38 H7 1.9360 -2.6217 -2.2239 H 1 <0> 0.0528 39 H8 3.4799 -2.4729 -1.3506 H 1 <0> 0.0537 40 H9 2.1458 -3.4170 -0.6454 H 1 <0> 0.0525 41 H10 2.4939 0.7825 -0.5614 H 1 <0> 0.0614 42 H11 3.4161 -0.2677 -1.6114 H 1 <0> 0.0516 43 H12 1.9367 1.3068 -2.8845 H 1 <0> 0.0616 44 H13 1.5970 -0.4062 -3.2472 H 1 <0> 0.0602 45 H14 -0.3972 1.9514 -3.5750 H 1 <0> 0.0595 46 H15 -0.7918 0.2610 -3.9453 H 1 <0> 0.0565 47 H16 -2.8711 1.2455 -3.5833 H 1 <0> 0.0635 48 H17 -2.3136 2.2424 -2.2306 H 1 <0> 0.0644 49 H18 -1.5303 -3.0231 -1.8524 H 1 <0> 0.0978 50 H19 -4.1880 -2.8757 -1.2832 H 1 <0> 0.0774 51 H20 -3.7007 -3.4037 -2.8997 H 1 <0> 0.0642 52 H21 -5.4195 1.5666 -1.5145 H 1 <0> 0.0566 53 H22 -4.2969 1.7985 -2.8508 H 1 <0> 0.0733 54 H23 -5.6864 0.7008 -4.3796 H 1 <0> 0.0632 55 H24 -6.8286 1.5630 -3.3334 H 1 <0> 0.0631 56 H25 -5.6068 -3.8113 -2.9457 H 1 <0> 0.0694 57 H26 -6.3299 -2.9000 -1.5968 H 1 <0> 0.0630 58 H27 -7.6361 -3.4561 -4.3129 H 1 <0> 0.0749 59 H28 -8.0421 -4.2019 -2.7727 H 1 <0> 0.0553 60 H29 -9.4798 -0.4930 -5.0360 H 1 <0> 0.0590 61 H30 -7.9248 0.3612 -5.1795 H 1 <0> 0.0511 62 H31 -7.9974 -1.4011 -5.4184 H 1 <0> 0.0575 63 H32 -8.8955 0.1309 -1.5356 H 1 <0> 0.0486 64 H33 -8.7178 1.2708 -2.8910 H 1 <0> 0.0555 65 H34 -10.0729 0.1169 -2.8704 H 1 <0> 0.0601 66 H35 -10.3159 -3.2534 -3.2605 H 1 <0> 0.3741 67 H36 -4.8542 -2.6053 -5.0202 H 1 <0> 0.0506 68 H37 -6.5972 -2.2841 -5.1845 H 1 <0> 0.0629 69 H38 -5.4317 -0.9426 -5.2848 H 1 <0> 0.0552 70 H39 -4.7578 0.3858 0.1107 H 1 <0> 0.0614 71 H40 -5.7190 -0.9473 -0.5727 H 1 <0> 0.0500 72 H41 -4.0440 -1.2373 -0.0451 H 1 <0> 0.0593 73 H42 0.3900 0.1312 1.1431 H 1 <0> 0.0592 74 H43 -1.1759 -0.6933 0.9520 H 1 <0> 0.0641 75 H44 0.1782 -1.5286 1.7503 H 1 <0> 0.0504 76 H45 -1.7154 1.1414 -0.0649 H 1 <0> 0.0729 77 H46 -3.4173 1.6257 -0.2574 H 1 <0> 0.0537 78 H47 -3.0176 0.0253 0.4113 H 1 <0> 0.0672 79 H48 0.8402 2.4155 -1.2196 H 1 <0> 0.0506 80 H49 -0.8641 2.0694 -0.8405 H 1 <0> 0.0693 81 H50 0.4320 1.1908 0.0059 H 1 <0> 0.0687 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 33 1 7 2 4 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 31 1 15 6 7 1 16 6 37 1 17 7 8 1 18 7 45 1 19 7 46 1 20 8 9 1 21 8 47 1 22 8 48 1 23 9 15 1 24 9 10 1 25 9 36 1 26 10 11 2 27 10 31 1 28 11 12 1 29 11 49 1 30 12 13 1 31 12 50 1 32 12 51 1 33 13 14 1 34 13 20 1 35 13 15 1 36 15 16 1 37 15 30 1 38 16 17 1 39 16 52 1 40 16 53 1 41 17 18 1 42 17 54 1 43 17 55 1 44 18 19 1 45 18 25 1 46 18 20 1 47 20 21 1 48 20 29 1 49 21 22 1 50 21 56 1 51 21 57 1 52 22 23 1 53 22 58 1 54 22 59 1 55 23 24 1 56 23 25 1 57 23 28 1 58 25 26 1 59 25 27 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 66 28 66 1 67 29 67 1 68 29 68 1 69 29 69 1 70 30 70 1 71 30 71 1 72 30 72 1 73 31 32 1 74 31 33 1 75 33 34 1 76 33 35 1 77 35 73 1 78 35 74 1 79 35 75 1 80 36 76 1 81 36 77 1 82 36 78 1 83 37 79 1 84 37 80 1 85 37 81 1 @MOLECULE ZINC02504617 44 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1259 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1164 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0909 5 C5 1.4443 -2.5133 -2.5051 C.2 1 <0> -0.1655 6 C6 2.4617 -3.3320 -2.4015 C.2 1 <0> -0.1532 7 C7 3.1671 -3.8180 -3.6414 C.3 1 <0> -0.0933 8 C8 4.6606 -3.5032 -3.5350 C.3 1 <0> -0.1143 9 C9 5.3767 -3.9966 -4.7938 C.3 1 <0> -0.1208 10 C10 6.8702 -3.6817 -4.6875 C.3 1 <0> -0.1191 11 C11 7.5863 -4.1752 -5.9463 C.3 1 <0> -0.1192 12 C12 9.0798 -3.8603 -5.8399 C.3 1 <0> -0.1206 13 C13 9.7959 -4.3537 -7.0987 C.3 1 <0> -0.0935 14 C14 11.2894 -4.0389 -6.9923 C.3 1 <0> -0.1839 15 C15 11.9948 -4.5249 -8.2322 C.2 1 <0> 0.4871 16 O1 11.3617 -5.0723 -9.1188 O.co2 1 <0> -0.7000 17 O2 13.1986 -4.3706 -8.3488 O.co2 1 <0> -0.7101 18 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0540 19 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0534 20 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0526 21 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0604 22 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 23 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0619 24 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0627 25 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0639 26 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0681 27 H10 1.1111 -2.1867 -3.4791 H 1 <0> 0.1068 28 H11 2.7950 -3.6587 -1.4275 H 1 <0> 0.1062 29 H12 3.0289 -4.8948 -3.7396 H 1 <0> 0.0702 30 H13 2.7516 -3.3171 -4.5157 H 1 <0> 0.0646 31 H14 4.7988 -2.4264 -3.4368 H 1 <0> 0.0609 32 H15 5.0761 -4.0041 -2.6606 H 1 <0> 0.0610 33 H16 5.2385 -5.0733 -4.8920 H 1 <0> 0.0608 34 H17 4.9612 -3.4957 -5.6682 H 1 <0> 0.0604 35 H18 7.0084 -2.6050 -4.5892 H 1 <0> 0.0585 36 H19 7.2857 -4.1826 -3.8131 H 1 <0> 0.0586 37 H20 7.4481 -5.2519 -6.0445 H 1 <0> 0.0595 38 H21 7.1708 -3.6743 -6.8206 H 1 <0> 0.0594 39 H22 9.2180 -2.7836 -5.7417 H 1 <0> 0.0536 40 H23 9.4954 -4.3612 -4.9655 H 1 <0> 0.0537 41 H24 9.6577 -5.4305 -7.1969 H 1 <0> 0.0570 42 H25 9.3804 -3.8528 -7.9731 H 1 <0> 0.0570 43 H26 11.4276 -2.9622 -6.8941 H 1 <0> 0.0540 44 H27 11.7050 -4.5398 -6.1180 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 2 15 5 27 1 16 6 7 1 17 6 28 1 18 7 8 1 19 7 29 1 20 7 30 1 21 8 9 1 22 8 31 1 23 8 32 1 24 9 10 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 12 1 31 11 37 1 32 11 38 1 33 12 13 1 34 12 39 1 35 12 40 1 36 13 14 1 37 13 41 1 38 13 42 1 39 14 15 1 40 14 43 1 41 14 44 1 42 15 16 2 43 15 17 1 @MOLECULE ZINC01529204 21 20 0 0 0 SMALL USER_CHARGES 2-amino-6-oxo-hexanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1257 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1840 3 C3 -0.7240 2.0118 1.2503 C.2 1 <0> 0.3406 4 O1 -0.1701 2.7821 1.9974 O.2 1 <0> -0.4571 5 C4 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1272 6 C5 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0173 7 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1401 8 C6 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4523 9 O2 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6164 10 H2 0.5293 -0.3651 0.8851 H 1 <0> 0.0589 11 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.0861 12 H4 0.9195 1.8719 0.0033 H 1 <0> 0.0801 13 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1076 14 H6 -1.7249 1.6712 1.4707 H 1 <0> 0.0990 15 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.1156 16 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.0852 17 H9 2.4995 -2.1754 -0.2083 H 1 <0> 0.4347 18 H10 1.1369 -2.2532 0.7420 H 1 <0> 0.4183 19 O3 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.7012 20 N1 1.5493 -2.5371 -0.1451 N.4 1 <0> -0.6270 21 H11 1.5777 -3.5626 -0.1884 H 1 <0> 0.4373 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 8 1 15 6 20 1 16 8 9 2 17 8 19 1 18 17 20 1 19 18 20 1 20 20 21 1 @MOLECULE ZINC01529205 21 20 0 0 0 SMALL USER_CHARGES 2-amino-6-oxo-hexanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1254 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1832 3 C3 -0.7654 1.5984 -3.7112 C.2 1 <0> 0.3396 4 O1 -0.1720 2.2292 -4.5529 O.2 1 <0> -0.4529 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1270 6 C5 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0173 7 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.1394 8 C6 0.0665 1.1846 2.4845 C.2 1 <0> 0.4522 9 O2 -0.2591 0.2174 3.1314 O.co2 1 <0> -0.6167 10 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0639 11 H3 -0.7675 2.6825 -1.2255 H 1 <0> 0.0808 12 H4 0.9016 1.4453 -2.4974 H 1 <0> 0.0834 13 H5 -0.0218 0.0093 -2.4963 H 1 <0> 0.1027 14 H6 -1.8185 1.3921 -3.8335 H 1 <0> 0.0963 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0867 16 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1143 17 H9 -2.6406 1.2763 0.5656 H 1 <0> 0.4182 18 H10 -2.0063 -0.0317 1.3735 H 1 <0> 0.4345 19 O3 1.1366 1.9076 2.8505 O.co2 1 <0> -0.7007 20 N1 -2.0739 0.9846 1.3602 N.4 1 <0> -0.6264 21 H11 -2.5237 1.3018 2.2269 H 1 <0> 0.4374 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 14 1 10 5 6 1 11 5 15 1 12 5 16 1 13 6 7 1 14 6 8 1 15 6 20 1 16 8 9 2 17 8 19 1 18 17 20 1 19 18 20 1 20 20 21 1 @MOLECULE ZINC03874671 55 57 0 0 0 SMALL USER_CHARGES 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)-propan-1-one @ATOM 1 C1 5.0507 6.3868 -1.2100 C.ar 1 <0> -0.0983 2 C2 5.0315 7.7681 -1.2056 C.ar 1 <0> -0.1419 3 C3 5.0360 8.4569 -0.0013 C.ar 1 <0> 0.0997 4 C4 5.0535 7.7560 1.1959 C.ar 1 <0> -0.1427 5 C5 5.0665 6.3747 1.1861 C.ar 1 <0> -0.1006 6 C6 5.0625 5.6906 -0.0155 C.ar 1 <0> -0.0893 7 C7 5.0772 4.1837 -0.0232 C.3 1 <0> -0.0753 8 C8 3.6398 3.6596 -0.0130 C.3 1 <0> -0.1369 9 C9 3.6545 2.1527 -0.0207 C.2 1 <0> 0.3957 10 O1 4.7115 1.5561 -0.0332 O.2 1 <0> -0.4358 11 C10 2.3962 1.4096 -0.0132 C.ar 1 <0> -0.2421 12 C11 1.1677 2.0970 0.0022 C.ar 1 <0> 0.2064 13 C12 -0.0168 1.3854 0.0097 C.ar 1 <0> -0.2208 14 C13 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1996 15 C14 1.2092 -0.6914 -0.0127 C.ar 1 <0> -0.2399 16 C15 2.4047 0.0023 -0.0204 C.ar 1 <0> 0.2142 17 O2 3.5818 -0.6709 -0.0343 O.3 1 <0> -0.2844 18 C16 3.5129 -2.0982 -0.0404 C.3 1 <0> 0.2076 19 H1 2.8986 -2.4289 -0.8779 H 1 <0> 0.1161 20 C17 4.9232 -2.6769 -0.1818 C.3 1 <0> 0.0695 21 H2 4.8677 -3.7645 -0.2284 H 1 <0> 0.1006 22 C18 5.7626 -2.2572 1.0288 C.3 1 <0> 0.0837 23 H3 5.8597 -1.1717 1.0465 H 1 <0> 0.0876 24 C19 5.0657 -2.7303 2.3082 C.3 1 <0> 0.0906 25 H4 5.6278 -2.3880 3.1771 H 1 <0> 0.0834 26 C20 3.6499 -2.1496 2.3534 C.3 1 <0> 0.1023 27 H5 3.7043 -1.0616 2.3894 H 1 <0> 0.0879 28 O3 2.9336 -2.5526 1.1844 O.3 1 <0> -0.3538 29 C21 2.9262 -2.6660 3.5986 C.3 1 <0> 0.0891 30 O4 1.6485 -2.0345 3.7032 O.3 1 <0> -0.5650 31 O5 4.9981 -4.1577 2.3153 O.3 1 <0> -0.5498 32 O6 7.0584 -2.8534 0.9418 O.3 1 <0> -0.5603 33 O7 5.5264 -2.1779 -1.3773 O.3 1 <0> -0.5466 34 O8 -1.1662 -0.6939 0.0094 O.3 1 <0> -0.4913 35 O9 1.1468 3.4529 0.0092 O.3 1 <0> -0.4848 36 O10 5.0236 9.8158 0.0057 O.3 1 <0> -0.5007 37 H6 5.0525 5.8502 -2.1473 H 1 <0> 0.1265 38 H7 5.0183 8.3115 -2.1389 H 1 <0> 0.1283 39 H8 5.0566 8.2899 2.1347 H 1 <0> 0.1282 40 H9 5.0801 5.8286 2.1178 H 1 <0> 0.1262 41 H10 5.6025 3.8209 0.8603 H 1 <0> 0.0778 42 H11 5.5866 3.8299 -0.9196 H 1 <0> 0.0790 43 H12 3.1579 3.9924 -0.8236 H 1 <0> 0.0981 44 H13 3.1304 4.0134 0.8834 H 1 <0> 0.0931 45 H14 -0.9603 1.9109 0.0170 H 1 <0> 0.1438 46 H15 1.2136 -1.7714 -0.0186 H 1 <0> 0.1492 47 H16 2.7928 -3.7450 3.5201 H 1 <0> 0.0684 48 H17 3.5184 -2.4366 4.4844 H 1 <0> 0.0636 49 H18 1.1329 -2.3150 4.4716 H 1 <0> 0.3835 50 H19 5.8613 -4.5925 2.2836 H 1 <0> 0.3889 51 H20 7.5545 -2.6024 0.1506 H 1 <0> 0.3947 52 H21 5.0440 -2.4027 -2.1847 H 1 <0> 0.3853 53 H22 -1.5133 -0.8891 -0.8717 H 1 <0> 0.4002 54 H23 1.1490 3.8418 0.8946 H 1 <0> 0.4011 55 H24 5.9034 10.2172 -0.0005 H 1 <0> 0.3908 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 8 1 14 7 41 1 15 7 42 1 16 8 9 1 17 8 43 1 18 8 44 1 19 9 10 2 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 35 1 25 13 14 ar 26 13 45 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 46 1 31 16 17 1 32 17 18 1 33 18 19 1 34 18 28 1 35 18 20 1 36 20 21 1 37 20 22 1 38 20 33 1 39 22 23 1 40 22 24 1 41 22 32 1 42 24 25 1 43 24 26 1 44 24 31 1 45 26 27 1 46 26 28 1 47 26 29 1 48 29 30 1 49 29 47 1 50 29 48 1 51 30 49 1 52 31 50 1 53 32 51 1 54 33 52 1 55 34 53 1 56 35 54 1 57 36 55 1 @MOLECULE ZINC04095659 24 24 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 -2.2040 1.4562 -1.2002 C.3 1 <0> 0.0872 2 C2 -0.7507 1.9333 -1.2340 C.3 1 <0> 0.1118 3 H1 -0.2616 1.5464 -2.1280 H 1 <0> 0.0883 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0885 5 H2 -0.5293 1.7772 0.9053 H 1 <0> 0.0846 6 C4 1.4193 1.9563 -0.0010 C.3 1 <0> 0.0822 7 H3 1.9309 1.6429 0.9090 H 1 <0> 0.0793 8 C5 1.3855 3.4861 -0.0711 C.3 1 <0> 0.0571 9 H4 0.9015 3.8810 0.8221 H 1 <0> 0.0798 10 C6 0.5979 3.9150 -1.3119 C.3 1 <0> 0.2403 11 H5 1.1048 3.5541 -2.2068 H 1 <0> 0.0699 12 O1 -0.7184 3.3619 -1.2536 O.3 1 <0> -0.3881 13 O2 0.5142 5.3409 -1.3538 O.3 1 <0> -0.5473 14 O3 2.7202 3.9899 -0.1534 O.3 1 <0> -0.5567 15 O4 2.1111 1.4407 -1.1401 O.3 1 <0> -0.5478 16 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5426 17 O6 -2.8569 1.8312 -2.4148 O.3 1 <0> -0.5672 18 H6 -2.2280 0.3716 -1.0947 H 1 <0> 0.0760 19 H7 -2.7174 1.9149 -0.3551 H 1 <0> 0.0541 20 H8 0.0274 5.6841 -2.1156 H 1 <0> 0.3958 21 H9 2.7743 4.9542 -0.2009 H 1 <0> 0.3954 22 H10 3.0289 1.7372 -1.2103 H 1 <0> 0.3893 23 H11 0.4564 -0.3954 0.7607 H 1 <0> 0.3866 24 H12 -3.7839 1.5602 -2.4629 H 1 <0> 0.3835 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC04095660 24 24 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 2.1159 1.5150 -1.2894 C.3 1 <0> 0.0867 2 C2 1.4185 1.9560 -0.0010 C.3 1 <0> 0.1023 3 H1 1.9590 1.5601 0.8588 H 1 <0> 0.0944 4 C3 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0912 5 H2 -0.5463 1.7867 -0.8718 H 1 <0> 0.0781 6 C4 -0.7272 1.9201 1.2736 C.3 1 <0> 0.0852 7 H3 -1.7665 1.5921 1.2603 H 1 <0> 0.0675 8 C5 -0.6732 3.4505 1.3096 C.3 1 <0> 0.0544 9 H4 -1.2158 3.8543 0.4548 H 1 <0> 0.0845 10 C6 0.7879 3.9035 1.2486 C.3 1 <0> 0.2303 11 H5 0.8306 4.9925 1.2308 H 1 <0> 0.1001 12 O1 1.3974 3.3833 0.0653 O.3 1 <0> -0.3790 13 O2 1.4857 3.4179 2.3971 O.3 1 <0> -0.5500 14 O3 -1.2693 3.9223 2.5197 O.3 1 <0> -0.5496 15 O4 -0.0720 1.3914 2.4283 O.3 1 <0> -0.5302 16 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5437 17 O6 3.4884 1.9106 -1.2475 O.3 1 <0> -0.5673 18 H6 2.0529 0.4310 -1.3840 H 1 <0> 0.0730 19 H7 1.6288 1.9833 -2.1448 H 1 <0> 0.0511 20 H8 2.4197 3.6669 2.4243 H 1 <0> 0.3829 21 H9 -1.2654 4.8850 2.6108 H 1 <0> 0.3867 22 H10 -0.4698 1.6651 3.2661 H 1 <0> 0.3846 23 H11 -0.8759 -0.4094 0.0082 H 1 <0> 0.3845 24 H12 3.9933 1.6630 -2.0341 H 1 <0> 0.3822 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 24 17 24 1 @MOLECULE ZINC01529270 24 24 0 0 0 SMALL USER_CHARGES 2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol @ATOM 1 C1 0.5275 5.4529 2.6577 C.3 1 <0> 0.0769 2 C2 1.3341 4.3405 1.9848 C.3 1 <0> 0.0508 3 H1 1.8574 3.7470 2.7345 H 1 <0> 0.0931 4 C3 2.3431 4.9410 0.9738 C.3 1 <0> 0.0433 5 H2 1.9151 5.7978 0.4535 H 1 <0> 0.0952 6 C4 2.5425 3.7410 0.0083 C.3 1 <0> 0.1044 7 H3 3.2938 3.0525 0.3952 H 1 <0> 0.0963 8 C5 1.1449 3.0852 0.0077 C.3 1 <0> 0.2885 9 O1 0.4701 3.5031 1.2001 O.3 1 <0> -0.3564 10 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0526 11 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5620 12 O3 0.4083 3.5107 -1.1406 O.3 1 <0> -0.5290 13 O4 2.8921 4.1943 -1.3010 O.3 1 <0> -0.5287 14 O5 3.5692 5.2933 1.6176 O.3 1 <0> -0.5496 15 O6 -0.3593 4.8819 3.6219 O.3 1 <0> -0.5619 16 H4 1.2074 6.1451 3.1544 H 1 <0> 0.0605 17 H5 -0.0506 5.9888 1.9049 H 1 <0> 0.0581 18 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0606 19 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0713 20 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3872 21 H9 -0.4814 3.1362 -1.1981 H 1 <0> 0.3897 22 H10 3.7618 4.6139 -1.3527 H 1 <0> 0.3870 23 H11 3.4729 5.9649 2.3066 H 1 <0> 0.3884 24 H12 -0.9034 5.5309 4.0886 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 14 23 1 24 15 24 1 @MOLECULE ZINC00004949 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6128 1.8465 0.4180 C.3 1 <0> -0.1212 2 C2 2.1217 2.0368 0.2505 C.3 1 <0> -0.1215 3 C3 2.5530 1.5106 -1.1199 C.3 1 <0> -0.1148 4 C4 2.2117 0.0229 -1.2255 C.3 1 <0> -0.0532 5 C5 0.7029 -0.1674 -1.0580 C.3 1 <0> -0.1230 6 C6 0.2715 0.3588 0.3124 C.3 1 <0> -0.1198 7 C7 2.9479 -0.7484 -0.1283 C.3 1 <0> -0.2013 8 C8 4.4351 -0.6014 -0.3223 C.2 1 <0> 0.4819 9 O1 4.8663 0.1222 -1.2038 O.co2 1 <0> -0.6833 10 O2 5.2072 -1.2060 0.4021 O.co2 1 <0> -0.6777 11 C9 2.6430 -0.5033 -2.5959 C.3 1 <0> -0.0118 12 N1 2.4374 -1.9569 -2.6492 N.4 1 <0> -0.6359 13 H1 0.3056 2.2214 1.3943 H 1 <0> 0.0621 14 H2 0.0883 2.3960 -0.3637 H 1 <0> 0.0601 15 H3 2.3648 3.0966 0.3257 H 1 <0> 0.0643 16 H4 2.6462 1.4873 1.0322 H 1 <0> 0.0668 17 H5 2.0285 2.0600 -1.9017 H 1 <0> 0.0535 18 H6 3.6279 1.6461 -1.2393 H 1 <0> 0.1158 19 H7 0.1783 0.3821 -1.8397 H 1 <0> 0.0699 20 H8 0.4597 -1.2273 -1.1332 H 1 <0> 0.0484 21 H9 0.7961 -0.1907 1.0941 H 1 <0> 0.0688 22 H10 -0.8034 0.2233 0.4318 H 1 <0> 0.0628 23 H11 2.6676 -0.3497 0.8467 H 1 <0> 0.0910 24 H12 2.6771 -1.8029 -0.1811 H 1 <0> 0.0488 25 H13 2.0481 -0.0235 -3.3731 H 1 <0> 0.1166 26 H14 3.6978 -0.2795 -2.7556 H 1 <0> 0.1694 27 H15 1.4593 -2.1635 -2.5123 H 1 <0> 0.4196 28 H16 2.7320 -2.3055 -3.5491 H 1 <0> 0.4287 29 H17 2.9797 -2.4001 -1.9229 H 1 <0> 0.4352 @BOND 1 1 6 1 2 1 2 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 7 1 13 4 11 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 21 1 18 6 22 1 19 7 8 1 20 7 23 1 21 7 24 1 22 8 9 2 23 8 10 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 @MOLECULE ZINC13513944 53 55 0 0 0 SMALL USER_CHARGES (2R)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid @ATOM 1 C1 -0.0166 1.3719 0.0096 C.ar 1 <0> -0.0175 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2048 3 C3 1.2162 -0.6851 -0.0132 C.ar 1 <0> 0.2286 4 C4 2.4148 0.0229 -0.0209 C.ar 1 <0> -0.2074 5 C5 2.4028 1.3990 -0.0134 C.ar 1 <0> -0.0365 6 C6 1.1853 2.0858 0.0019 C.ar 1 <0> -0.1652 7 C7 1.1689 3.5609 0.0095 C.2 1 <0> 0.5577 8 O1 0.1092 4.1570 0.0224 O.2 1 <0> -0.5630 9 N1 2.3284 4.2478 0.0022 N.am 1 <0> -0.6959 10 C8 2.3121 5.7127 0.0097 C.3 1 <0> 0.1043 11 H1 1.4361 6.0376 -0.5708 H 1 <0> 0.0834 12 C9 3.6079 6.2403 -0.6094 C.3 1 <0> -0.0841 13 C10 3.6661 5.8438 -2.0860 C.3 1 <0> -0.1521 14 C11 4.9424 6.3635 -2.6958 C.2 1 <0> 0.4614 15 O2 5.7252 6.9871 -2.0189 O.co2 1 <0> -0.6393 16 O3 5.2096 6.1337 -3.9910 O.co2 1 <0> -0.7920 17 C12 2.1959 6.2064 1.4288 C.2 1 <0> 0.4644 18 O4 2.1332 5.4158 2.3403 O.co2 1 <0> -0.6394 19 O5 2.1621 7.5245 1.6801 O.co2 1 <0> -0.7720 20 N2 1.2317 -2.0755 -0.0204 N.pl3 1 <0> -0.7561 21 C13 2.5084 -2.7938 -0.0364 C.3 1 <0> 0.1257 22 C14 2.2457 -4.3010 -0.0415 C.3 1 <0> 0.1226 23 H2 1.7014 -4.5877 -0.9534 H 1 <0> 0.0698 24 C15 3.5782 -5.0558 0.0679 C.3 1 <0> 0.1212 25 N3 3.2680 -6.4949 0.0475 N.pl3 1 <0> -0.7445 26 C16 2.1725 -6.9330 0.7688 C.2 1 <0> 0.3451 27 C17 1.2672 -6.0471 1.2718 C.2 1 <0> -0.0486 28 C18 0.1585 -6.5519 1.9918 C.2 1 <0> 0.5357 29 O6 -0.6766 -5.7847 2.4505 O.2 1 <0> -0.5351 30 N4 0.0267 -7.8746 2.1688 N.2 1 <0> -0.6438 31 C19 0.9124 -8.7172 1.6824 C.2 1 <0> 0.6588 32 N5 1.9915 -8.2763 0.9815 N.pl3 1 <0> -0.6504 33 H3 2.7198 -8.9990 0.5849 H 1 <0> 0.4300 34 N6 0.7444 -10.0631 1.8852 N.pl3 1 <0> -0.8539 35 N7 1.4035 -4.6568 1.1055 N.pl3 1 <0> -0.7315 36 H4 -0.9588 1.8997 0.0169 H 1 <0> 0.1316 37 H5 -0.9261 -0.5562 0.0083 H 1 <0> 0.1200 38 H6 3.3551 -0.5083 -0.0323 H 1 <0> 0.1194 39 H7 3.3330 1.9477 -0.0197 H 1 <0> 0.1267 40 H8 3.2870 3.7085 -0.0094 H 1 <0> 0.4039 41 H9 3.6359 7.3365 -0.5227 H 1 <0> 0.0834 42 H10 4.4698 5.8085 -0.0796 H 1 <0> 0.0575 43 H11 3.6382 4.7476 -2.1726 H 1 <0> 0.0583 44 H12 2.8042 6.2756 -2.6159 H 1 <0> 0.0598 45 H13 0.2853 -2.6361 -0.0141 H 1 <0> 0.4202 46 H14 3.0735 -2.5171 -0.9387 H 1 <0> 0.0703 47 H15 3.0909 -2.5262 0.8575 H 1 <0> 0.0664 48 H16 4.2225 -4.7873 -0.7822 H 1 <0> 0.0942 49 H17 4.0788 -4.7817 1.0083 H 1 <0> 0.0708 50 H18 3.9001 -7.1856 -0.5299 H 1 <0> 0.4192 51 H19 1.4792 -10.7759 1.4827 H 1 <0> 0.4265 52 H20 -0.1251 -10.4298 2.4504 H 1 <0> 0.4540 53 H21 0.9577 -3.8661 1.7268 H 1 <0> 0.4421 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 40 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 43 1 25 13 44 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 45 1 32 21 22 1 33 21 46 1 34 21 47 1 35 22 23 1 36 22 35 1 37 22 24 1 38 24 25 1 39 24 48 1 40 24 49 1 41 25 26 1 42 25 50 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 35 1 47 28 29 2 48 28 30 1 49 30 31 2 50 31 32 1 51 31 34 1 52 32 33 1 53 34 51 1 54 34 52 1 55 35 53 1 @MOLECULE ZINC13513946 53 55 0 0 0 SMALL USER_CHARGES (2R)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid @ATOM 1 C1 -1.6429 5.1588 2.8198 C.ar 1 <0> -0.0175 2 C2 -1.4997 3.8096 2.5904 C.ar 1 <0> -0.2047 3 C3 -0.8478 3.3622 1.4445 C.ar 1 <0> 0.2286 4 C4 -0.3343 4.2777 0.5300 C.ar 1 <0> -0.2074 5 C5 -0.4797 5.6282 0.7507 C.ar 1 <0> -0.0365 6 C6 -1.1334 6.0806 1.9006 C.ar 1 <0> -0.1652 7 C7 -1.2847 7.5277 2.1438 C.2 1 <0> 0.5578 8 O1 -1.8531 7.9199 3.1446 O.2 1 <0> -0.5630 9 N1 -0.7929 8.4152 1.2566 N.am 1 <0> -0.6959 10 C8 -0.9432 9.8523 1.4981 C.3 1 <0> 0.1042 11 H1 -1.9079 10.0044 2.0042 H 1 <0> 0.0835 12 C9 -0.8982 10.6010 0.1646 C.3 1 <0> -0.0840 13 C10 -2.1080 10.2045 -0.6840 C.3 1 <0> -0.1523 14 C11 -2.0637 10.9419 -1.9975 C.2 1 <0> 0.4614 15 O2 -1.1574 11.7062 -2.2310 O.co2 1 <0> -0.6397 16 O3 -3.0309 10.7496 -2.9081 O.co2 1 <0> -0.7915 17 C12 0.1785 10.3331 2.3822 C.2 1 <0> 0.4647 18 O4 1.0173 9.5552 2.7708 O.co2 1 <0> -0.6400 19 O5 0.2456 11.6257 2.7381 O.co2 1 <0> -0.7720 20 N2 -0.7044 1.9982 1.2158 N.pl3 1 <0> -0.7562 21 C13 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1257 22 C14 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1226 23 H2 0.5788 -0.3802 0.8599 H 1 <0> 0.0695 24 C15 0.5938 -0.5031 -1.3240 C.3 1 <0> 0.1211 25 N3 0.6008 -1.9745 -1.2722 N.pl3 1 <0> -0.7446 26 C16 -0.5027 -2.6101 -0.7330 C.2 1 <0> 0.3451 27 C17 -1.4493 -1.9073 -0.0493 C.2 1 <0> -0.0485 28 C18 -2.5509 -2.6110 0.4927 C.2 1 <0> 0.5358 29 O6 -3.4144 -2.0119 1.1186 O.2 1 <0> -0.5351 30 N4 -2.6441 -3.9373 0.3177 N.2 1 <0> -0.6437 31 C19 -1.7256 -4.6011 -0.3505 C.2 1 <0> 0.6589 32 N5 -0.6484 -3.9658 -0.8854 N.pl3 1 <0> -0.6504 33 H3 0.1068 -4.5411 -1.4410 H 1 <0> 0.4299 34 N6 -1.8567 -5.9568 -0.5108 N.pl3 1 <0> -0.8539 35 N7 -1.3666 -0.5147 0.1328 N.pl3 1 <0> -0.7314 36 H4 -2.1487 5.5053 3.7090 H 1 <0> 0.1316 37 H5 -1.8932 3.0970 3.3002 H 1 <0> 0.1200 38 H6 0.1748 3.9276 -0.3558 H 1 <0> 0.1194 39 H7 -0.0849 6.3379 0.0387 H 1 <0> 0.1267 40 H8 -0.2787 8.0605 0.3512 H 1 <0> 0.4039 41 H9 -0.9209 11.6847 0.3516 H 1 <0> 0.0834 42 H10 0.0266 10.3406 -0.3711 H 1 <0> 0.0574 43 H11 -2.0853 9.1207 -0.8710 H 1 <0> 0.0584 44 H12 -3.0328 10.4649 -0.1483 H 1 <0> 0.0599 45 H13 -1.1057 1.2738 1.9398 H 1 <0> 0.4203 46 H14 -0.5508 1.8902 -0.8807 H 1 <0> 0.0669 47 H15 1.0132 1.9066 0.0025 H 1 <0> 0.0698 48 H16 -0.0279 -0.1486 -2.1594 H 1 <0> 0.0712 49 H17 1.6169 -0.1153 -1.4380 H 1 <0> 0.0939 50 H18 1.4666 -2.5342 -1.6557 H 1 <0> 0.4191 51 H19 -1.0942 -6.5210 -1.0678 H 1 <0> 0.4265 52 H20 -2.7243 -6.4799 -0.0824 H 1 <0> 0.4540 53 H21 -2.1932 0.1773 0.3514 H 1 <0> 0.4421 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 40 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 43 1 25 13 44 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 45 1 32 21 22 1 33 21 46 1 34 21 47 1 35 22 23 1 36 22 35 1 37 22 24 1 38 24 25 1 39 24 48 1 40 24 49 1 41 25 26 1 42 25 50 1 43 26 32 1 44 26 27 2 45 27 28 1 46 27 35 1 47 28 29 2 48 28 30 1 49 30 31 2 50 31 32 1 51 31 34 1 52 32 33 1 53 34 51 1 54 34 52 1 55 35 53 1 @MOLECULE ZINC00004935 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1092 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1183 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1015 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0937 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0908 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1204 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1451 8 H1 4.4963 -0.0403 -0.3939 H 1 <0> 0.0902 9 C8 4.0499 -1.1850 1.3820 C.3 1 <0> -0.1922 10 C9 5.3609 -1.9461 1.2989 C.2 1 <0> 0.3987 11 O1 6.2177 -1.8358 2.1515 O.2 1 <0> -0.4253 12 C10 5.5389 -2.8220 0.1356 C.ar 1 <0> -0.2929 13 C11 6.5896 -3.7521 0.0934 C.ar 1 <0> 0.2215 14 C12 6.7421 -4.5577 -1.0208 C.ar 1 <0> -0.2199 15 C13 5.8582 -4.4455 -2.0872 C.ar 1 <0> 0.1978 16 C14 4.8134 -3.5311 -2.0485 C.ar 1 <0> -0.2022 17 C15 4.6412 -2.7170 -0.9429 C.ar 1 <0> 0.2143 18 O2 3.6142 -1.8357 -0.9062 O.3 1 <0> -0.2975 19 O3 6.0176 -5.2370 -3.1775 O.3 1 <0> -0.4904 20 O4 7.4490 -3.8597 1.1369 O.3 1 <0> -0.4758 21 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1257 22 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1279 23 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1264 24 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1274 25 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1265 26 H7 4.1600 -0.3276 2.0459 H 1 <0> 0.1151 27 H8 3.2621 -1.8421 1.7503 H 1 <0> 0.1155 28 H9 7.5490 -5.2743 -1.0620 H 1 <0> 0.1461 29 H10 4.1335 -3.4550 -2.8842 H 1 <0> 0.1486 30 H11 5.5428 -6.0778 -3.1260 H 1 <0> 0.4028 31 H12 7.1745 -4.4993 1.8082 H 1 <0> 0.4004 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 11 2 20 10 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 20 1 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 19 1 29 16 17 ar 30 16 29 1 31 17 18 1 32 19 30 1 33 20 31 1 @MOLECULE ZINC00901341 16 15 0 0 0 SMALL USER_CHARGES 3-methyl-2-methylene-butanedioic acid @ATOM 1 C1 -0.5971 3.9483 1.2756 C.3 1 <0> -0.1178 2 C2 -1.3173 3.4354 0.0270 C.3 1 <0> -0.0910 3 H1 -2.3498 3.7847 0.0338 H 1 <0> 0.0497 4 C3 -1.2969 1.9285 0.0187 C.2 1 <0> -0.0864 5 C4 -2.4403 1.2475 0.0204 C.2 1 <0> -0.2302 6 C5 -0.0144 1.2111 0.0087 C.2 1 <0> 0.4988 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6693 8 C6 -0.6196 3.9540 -1.2040 C.2 1 <0> 0.4831 9 O2 -0.1536 3.1795 -2.0058 O.co2 1 <0> -0.6107 10 H2 -1.1018 3.5732 2.1660 H 1 <0> 0.0237 11 H3 0.4354 3.5990 1.2688 H 1 <0> 0.0777 12 H4 -0.6119 5.0382 1.2816 H 1 <0> 0.0447 13 H5 -3.3828 1.7747 0.0277 H 1 <0> 0.0757 14 H6 -2.4256 0.1676 0.0145 H 1 <0> 0.0934 15 O3 1.1437 1.9010 0.0013 O.co2 1 <0> -0.7360 16 O4 -0.5159 5.2764 -1.4097 O.co2 1 <0> -0.8053 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 2 9 4 6 1 10 5 13 1 11 5 14 1 12 6 7 2 13 6 15 1 14 8 9 2 15 8 16 1 @MOLECULE ZINC04293904 18 18 0 0 0 SMALL USER_CHARGES (5R)-5-ethyltetrahydrofuran-2-one @ATOM 1 C1 0.6300 4.2433 0.0792 C.3 1 <0> -0.1564 2 C2 1.4054 3.1981 -0.7252 C.3 1 <0> -0.1216 3 C3 1.3482 1.8516 -0.0009 C.3 1 <0> 0.0805 4 H1 1.7258 1.9495 1.0169 H 1 <0> 0.0971 5 C4 2.1566 0.7866 -0.7764 C.3 1 <0> -0.1532 6 C5 1.3347 -0.4961 -0.5197 C.3 1 <0> -0.1886 7 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4809 8 O1 -0.9088 -0.7131 0.3591 O.2 1 <0> -0.4566 9 O2 -0.0161 1.3364 0.0094 O.3 1 <0> -0.3432 10 H2 -0.4087 3.9281 0.1786 H 1 <0> 0.0627 11 H3 1.0754 4.3439 1.0689 H 1 <0> 0.0564 12 H4 0.6708 5.2025 -0.4368 H 1 <0> 0.0602 13 H5 2.4441 3.5133 -0.8246 H 1 <0> 0.0877 14 H6 0.9600 3.0974 -1.7149 H 1 <0> 0.0763 15 H7 3.1632 0.6907 -0.3693 H 1 <0> 0.0984 16 H8 2.1907 1.0194 -1.8407 H 1 <0> 0.0923 17 H9 1.8274 -1.1195 0.2264 H 1 <0> 0.1127 18 H10 1.1971 -1.0524 -1.4469 H 1 <0> 0.1145 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 9 1 @MOLECULE ZINC27730947 42 43 0 0 0 SMALL USER_CHARGES (1S)-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic acid @ATOM 1 C1 1.6500 1.2129 3.5828 C.ar 1 <0> -0.1617 2 C2 2.2525 1.5675 2.3899 C.ar 1 <0> -0.0859 3 C3 1.7028 1.1614 1.1895 C.ar 1 <0> -0.1522 4 C4 0.5449 0.3968 1.1815 C.ar 1 <0> 0.1298 5 C5 -0.0610 0.0471 2.3798 C.ar 1 <0> -0.1929 6 C6 0.4958 0.4515 3.5776 C.ar 1 <0> -0.0822 7 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2577 8 C7 -1.1374 -0.7433 0.0427 C.ar 1 <0> 0.0718 9 C8 -2.3747 -0.1151 0.0207 C.ar 1 <0> -0.1389 10 C9 -3.5313 -0.8688 0.0616 C.ar 1 <0> -0.1046 11 C10 -3.4573 -2.2483 0.1240 C.ar 1 <0> -0.1041 12 C11 -2.2260 -2.8766 0.1456 C.ar 1 <0> -0.0455 13 C12 -1.0660 -2.1276 0.1005 C.ar 1 <0> -0.1243 14 C13 -2.1491 -4.3802 0.2127 C.3 1 <0> -0.0840 15 C14 -2.1309 -4.9537 -1.2056 C.3 1 <0> -0.1538 16 C15 -2.0528 -6.4802 -1.1376 C.3 1 <0> -0.0657 17 C16 -2.0346 -7.0537 -2.5559 C.3 1 <0> -1.2269 18 H1 -1.1812 -6.5063 -2.9825 H 1 <0> 0.1067 19 P1 -1.7923 -8.8588 -2.4784 P.3 1 <0> 2.2850 20 O2 -2.8998 -9.4728 -1.7122 O.2 1 <0> -1.0668 21 O3 -1.7731 -9.4623 -3.9708 O.3 1 <0> -1.1057 22 O4 -0.3929 -9.1818 -1.7508 O.3 1 <0> -0.9403 23 S1 -3.6114 -6.6898 -3.3756 S.o2 1 <0> 2.6464 24 O5 -3.9005 -5.3014 -3.2862 O.2 1 <0> -1.0766 25 O6 -3.6815 -7.3656 -4.6237 O.2 1 <0> -1.0321 26 O7 -4.6668 -7.3628 -2.5097 O.3 1 <0> -1.0575 27 H2 2.0814 1.5315 4.5202 H 1 <0> 0.1211 28 H3 3.1536 2.1629 2.3966 H 1 <0> 0.1271 29 H4 2.1736 1.4389 0.2580 H 1 <0> 0.1302 30 H5 -0.9650 -0.5438 2.3762 H 1 <0> 0.1311 31 H6 0.0268 0.1764 4.5108 H 1 <0> 0.1238 32 H7 -2.4330 0.9622 -0.0281 H 1 <0> 0.1244 33 H8 -4.4944 -0.3804 0.0445 H 1 <0> 0.1292 34 H9 -4.3629 -2.8359 0.1556 H 1 <0> 0.1350 35 H10 -0.1044 -2.6191 0.1132 H 1 <0> 0.1276 36 H11 -1.2306 -4.6772 0.7401 H 1 <0> 0.0658 37 H12 -3.0245 -4.7683 0.7540 H 1 <0> 0.0797 38 H13 -3.0494 -4.6567 -1.7330 H 1 <0> 0.1238 39 H14 -1.2555 -4.5655 -1.7469 H 1 <0> 0.0469 40 H15 -1.1343 -6.7772 -0.6102 H 1 <0> 0.0455 41 H16 -2.9282 -6.8684 -0.5963 H 1 <0> 0.0790 42 H17 -0.0734 -10.2251 -1.6115 H 1 <0> 0.4293 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 30 1 12 6 31 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 32 1 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 13 ar 23 12 14 1 24 13 35 1 25 14 15 1 26 14 36 1 27 14 37 1 28 15 16 1 29 15 38 1 30 15 39 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 19 1 36 17 23 1 37 19 20 2 38 19 21 1 39 19 22 1 40 22 42 1 41 23 24 2 42 23 25 2 43 23 26 1 @MOLECULE ZINC00901415 19 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-2,3-dimethyl-butanedioic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1219 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1437 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0722 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4718 5 O1 0.1608 -1.2101 2.0199 O.co2 1 <0> -0.6234 6 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1150 7 C5 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1287 8 C6 -2.1622 -0.0344 -1.2080 C.2 1 <0> 0.4465 9 O2 -1.5424 0.2668 -2.2005 O.co2 1 <0> -0.6439 10 O3 -2.1022 -0.0728 1.1886 O.3 1 <0> -0.5354 11 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0495 12 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0547 13 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0343 14 H5 -0.8854 -2.4246 0.8875 H 1 <0> 0.0900 15 H6 -2.4352 -2.4408 0.0122 H 1 <0> 0.0413 16 H7 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0426 17 H8 -2.1528 0.8902 1.2604 H 1 <0> 0.3497 18 O4 2.0135 -0.1627 1.4249 O.co2 1 <0> -0.7957 19 O5 -3.4999 0.0756 -1.1929 O.co2 1 <0> -0.7749 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 18 1 10 6 7 1 11 6 8 1 12 6 10 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 19 1 18 10 17 1 @MOLECULE ZINC01529230 19 18 0 0 0 SMALL USER_CHARGES hexanoic acid @ATOM 1 C1 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1505 2 C2 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1255 3 C3 2.7554 5.0768 0.0030 C.3 1 <0> -0.1206 4 C4 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0997 5 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1585 6 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 8 H1 3.7681 7.4471 -0.8840 H 1 <0> 0.0510 9 H2 3.7851 7.4376 0.8959 H 1 <0> 0.0510 10 H3 5.3169 7.3827 -0.0091 H 1 <0> 0.0484 11 H4 4.7244 5.1428 0.8746 H 1 <0> 0.0595 12 H5 4.7074 5.1524 -0.9053 H 1 <0> 0.0595 13 H6 2.2476 5.4646 -0.8801 H 1 <0> 0.0556 14 H7 2.2646 5.4550 0.8998 H 1 <0> 0.0556 15 H8 3.2039 3.1603 0.8785 H 1 <0> 0.0586 16 H9 3.1869 3.1698 -0.9014 H 1 <0> 0.0586 17 H10 0.7272 3.4820 -0.8762 H 1 <0> 0.0614 18 H11 0.7441 3.4725 0.9036 H 1 <0> 0.0614 19 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 2 18 6 19 1 @MOLECULE ZINC04025846 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1428 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1259 3 C3 -1.4164 -0.5338 0.0724 C.3 1 <0> -0.0974 4 C4 -2.0793 0.1021 1.3051 C.3 1 <0> -0.1244 5 C5 -1.3009 -0.2022 2.5813 C.3 1 <0> -0.0681 6 H1 -1.3464 -1.2723 2.7834 H 1 <0> 0.0826 7 C6 0.1708 0.2295 2.4636 C.3 1 <0> -0.0823 8 H2 0.2256 1.3073 2.3102 H 1 <0> 0.0901 9 C7 0.7522 -0.5229 1.2583 C.3 1 <0> -0.0783 10 H3 0.6138 -1.5981 1.3723 H 1 <0> 0.0867 11 C8 2.2041 -0.1812 0.8994 C.3 1 <0> -0.1122 12 C9 2.2746 -0.5504 -0.6075 C.3 1 <0> -0.1840 13 C10 0.8459 -0.4912 -1.1385 C.2 1 <0> 0.3795 14 O1 0.4707 -0.7783 -2.2499 O.2 1 <0> -0.4369 15 C11 0.9278 -0.1477 3.7372 C.3 1 <0> -0.1129 16 C12 0.3459 0.6082 4.9373 C.3 1 <0> -0.0971 17 C13 -1.1429 0.3099 4.9916 C.2 1 <0> -0.0174 18 C14 -1.6648 -0.1536 6.1240 C.2 1 <0> -0.2300 19 C15 -3.0970 -0.4816 6.1672 C.2 1 <0> 0.3916 20 O2 -3.7277 -0.4707 7.2036 O.2 1 <0> -0.4576 21 C16 -3.7399 -0.8342 4.8391 C.3 1 <0> -0.1656 22 C17 -3.4185 0.2909 3.8562 C.3 1 <0> -0.1110 23 C18 -1.9207 0.5587 3.7536 C.3 1 <0> -0.0224 24 C19 -1.7604 2.0468 3.4359 C.3 1 <0> 0.0697 25 O3 -2.3213 2.8234 4.4962 O.3 1 <0> -0.5674 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0633 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0614 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0771 29 H7 -1.9623 -0.2537 -0.8285 H 1 <0> 0.0732 30 H8 -1.4026 -1.6187 0.1768 H 1 <0> 0.0688 31 H9 -2.1266 1.1822 1.1661 H 1 <0> 0.0729 32 H10 -3.0924 -0.2873 1.4048 H 1 <0> 0.0748 33 H11 2.3996 0.8809 1.0472 H 1 <0> 0.0781 34 H12 2.8993 -0.7882 1.4795 H 1 <0> 0.0787 35 H13 2.9003 0.1669 -1.1387 H 1 <0> 0.0985 36 H14 2.6758 -1.5568 -0.7269 H 1 <0> 0.0981 37 H15 0.8376 -1.2206 3.9072 H 1 <0> 0.0688 38 H16 1.9804 0.1113 3.6224 H 1 <0> 0.0740 39 H17 0.8247 0.2684 5.8557 H 1 <0> 0.0794 40 H18 0.5040 1.6793 4.8115 H 1 <0> 0.0817 41 H19 -1.0454 -0.2872 6.9985 H 1 <0> 0.1349 42 H20 -3.3329 -1.7754 4.4696 H 1 <0> 0.0969 43 H21 -4.8195 -0.9203 4.9622 H 1 <0> 0.0916 44 H22 -3.8021 0.0204 2.8724 H 1 <0> 0.0856 45 H23 -3.9157 1.2023 4.1883 H 1 <0> 0.0825 46 H24 -0.7016 2.2842 3.3325 H 1 <0> 0.0565 47 H25 -2.2770 2.2771 2.5041 H 1 <0> 0.0555 48 H26 -2.2549 3.7787 4.3617 H 1 <0> 0.3810 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 23 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 15 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 2 29 15 16 1 30 15 37 1 31 15 38 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 23 1 36 17 18 2 37 18 19 1 38 18 41 1 39 19 20 2 40 19 21 1 41 21 22 1 42 21 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 25 1 49 24 46 1 50 24 47 1 51 25 48 1 @MOLECULE ZINC00406211 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3770 0.0096 C.ar 1 <0> -0.0953 2 C2 1.1707 2.0858 0.0021 C.ar 1 <0> -0.1201 3 C3 2.3791 1.4145 -0.0130 C.ar 1 <0> -0.0942 4 C4 2.4032 0.0331 -0.0211 C.ar 1 <0> -0.1389 5 C5 1.2136 -0.6802 -0.0135 C.ar 1 <0> 0.1154 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1315 7 O1 1.2347 -2.0390 -0.0215 O.3 1 <0> -0.4959 8 C7 3.6712 2.1901 -0.0212 C.3 1 <0> -0.1031 9 C8 4.1222 2.4449 1.4185 C.3 1 <0> -0.0060 10 N1 5.3817 3.2009 1.4105 N.4 1 <0> -0.6381 11 H1 -0.9594 1.9037 0.0259 H 1 <0> 0.1356 12 H2 1.1540 3.1657 0.0076 H 1 <0> 0.1283 13 H3 3.3475 -0.4909 -0.0336 H 1 <0> 0.1311 14 H4 -0.9255 -0.5572 0.0082 H 1 <0> 0.1369 15 H5 1.2494 -2.4373 0.8596 H 1 <0> 0.3978 16 H6 4.4358 1.6168 -0.5454 H 1 <0> 0.0972 17 H7 3.5198 3.1429 -0.5285 H 1 <0> 0.0984 18 H8 3.3576 3.0182 1.9427 H 1 <0> 0.1360 19 H9 4.2736 1.4921 1.9258 H 1 <0> 0.1349 20 H10 6.0895 2.6702 0.9252 H 1 <0> 0.4360 21 H11 5.2416 4.0829 0.9409 H 1 <0> 0.4360 22 H12 5.6791 3.3690 2.3599 H 1 <0> 0.4397 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 15 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE ZINC00901411 19 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-2,3-dimethyl-butanedioic acid @ATOM 1 C1 -3.6892 1.9008 -0.8012 C.3 1 <0> -0.1139 2 C2 -2.3879 1.1024 -0.7019 C.3 1 <0> -0.1466 3 H1 -2.5641 0.1898 -0.1325 H 1 <0> 0.0717 4 C3 -1.9101 0.7465 -2.0861 C.2 1 <0> 0.4803 5 O1 -0.8297 1.1286 -2.4691 O.co2 1 <0> -0.6229 6 C4 -1.3243 1.9463 0.0035 C.3 1 <0> 0.1074 7 C5 -1.7795 2.2503 1.4322 C.3 1 <0> -0.1192 8 C6 -0.0237 1.1860 0.0417 C.2 1 <0> 0.4722 9 O2 -0.0289 -0.0219 0.0106 O.co2 1 <0> -0.6432 10 O3 -1.1391 3.1715 -0.7083 O.3 1 <0> -0.5669 11 H2 -4.4683 1.2735 -1.2343 H 1 <0> 0.0460 12 H3 -3.9943 2.2237 0.1942 H 1 <0> 0.0367 13 H4 -3.5323 2.7742 -1.4342 H 1 <0> 0.0447 14 H5 -1.0218 2.8515 1.9348 H 1 <0> 0.0517 15 H6 -2.7202 2.8002 1.4046 H 1 <0> 0.0476 16 H7 -1.9207 1.3157 1.9752 H 1 <0> 0.0542 17 H8 -0.8499 3.0547 -1.6236 H 1 <0> 0.3793 18 O4 -2.6847 0.0050 -2.8935 O.co2 1 <0> -0.7970 19 O5 1.1407 1.8507 0.1046 O.co2 1 <0> -0.7821 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 18 1 10 6 7 1 11 6 8 1 12 6 10 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 19 1 18 10 17 1 @MOLECULE ZINC27641268 58 58 0 0 0 SMALL USER_CHARGES (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid @ATOM 1 C1 4.7968 -4.8604 3.4727 C.3 1 <0> -0.1537 2 C2 4.7031 -3.8544 2.3237 C.3 1 <0> -0.1274 3 C3 3.3034 -3.2370 2.2993 C.3 1 <0> -0.1195 4 C4 3.2097 -2.2310 1.1504 C.3 1 <0> -0.1194 5 C5 1.8101 -1.6136 1.1259 C.3 1 <0> -0.1022 6 C6 1.7164 -0.6076 -0.0230 C.3 1 <0> 0.1489 7 H1 2.0324 -1.0512 -0.9787 H 1 <0> 0.0544 8 C7 0.3045 -0.0906 -0.1242 C.2 1 <0> -0.2185 9 C8 0.0745 1.1984 -0.0845 C.2 1 <0> -0.1092 10 C9 -1.3369 1.7157 -0.1919 C.3 1 <0> -0.0501 11 H2 -1.9883 0.8355 -0.2962 H 1 <0> 0.0838 12 C10 -1.6911 2.5481 1.0577 C.3 1 <0> 0.1198 13 H3 -2.1475 1.9712 1.8755 H 1 <0> 0.0588 14 C11 -2.5667 3.7022 0.5095 C.3 1 <0> -0.1419 15 C12 -1.8869 4.0349 -0.8418 C.3 1 <0> 0.1309 16 H4 -1.0740 4.7734 -0.7796 H 1 <0> 0.0651 17 C13 -1.4613 2.6610 -1.3996 C.3 1 <0> -0.1008 18 H5 -2.1893 2.2803 -2.1311 H 1 <0> 0.0820 19 C14 -0.1132 2.7798 -2.1133 C.3 1 <0> -0.0949 20 C15 -0.2769 3.6082 -3.3615 C.2 1 <0> -0.1882 21 C16 0.5086 4.6348 -3.5740 C.2 1 <0> -0.1354 22 C17 1.6882 4.8811 -2.6690 C.3 1 <0> -0.1046 23 C18 2.9608 4.9977 -3.5102 C.3 1 <0> -0.0913 24 C19 4.1584 5.2478 -2.5913 C.3 1 <0> -0.1576 25 C20 5.4119 5.3626 -3.4198 C.2 1 <0> 0.4572 26 O1 5.3535 5.2554 -4.6219 O.co2 1 <0> -0.6430 27 O2 6.5934 5.5839 -2.8224 O.co2 1 <0> -0.7785 28 O3 -2.8142 4.6681 -1.7257 O.3 1 <0> -0.6065 29 O4 -0.5063 3.0651 1.6666 O.3 1 <0> -0.5905 30 O5 2.6062 0.4827 0.2248 O.3 1 <0> -0.5915 31 H6 5.8031 -5.3043 3.4902 H 1 <0> 0.0525 32 H7 4.0486 -5.6536 3.3275 H 1 <0> 0.0518 33 H8 4.6060 -4.3465 4.4264 H 1 <0> 0.0530 34 H9 5.4513 -3.0612 2.4689 H 1 <0> 0.0629 35 H10 4.8939 -4.3682 1.3700 H 1 <0> 0.0604 36 H11 2.5553 -4.0302 2.1540 H 1 <0> 0.0575 37 H12 3.1126 -2.7232 3.2530 H 1 <0> 0.0601 38 H13 3.9578 -1.4378 1.2957 H 1 <0> 0.0725 39 H14 3.4005 -2.7448 0.1967 H 1 <0> 0.0582 40 H15 1.0620 -2.4068 0.9806 H 1 <0> 0.0705 41 H16 1.6192 -1.0998 2.0796 H 1 <0> 0.0691 42 H17 -0.5330 -0.7957 -0.2314 H 1 <0> 0.1073 43 H18 0.9116 1.9033 0.0272 H 1 <0> 0.1268 44 H19 -3.6023 3.3514 0.3891 H 1 <0> 0.0812 45 H20 -2.5451 4.5459 1.2150 H 1 <0> 0.0735 46 H21 0.6142 3.2637 -1.4449 H 1 <0> 0.0855 47 H22 0.2482 1.7767 -2.3837 H 1 <0> 0.0699 48 H23 -1.0560 3.3508 -4.0942 H 1 <0> 0.1064 49 H24 0.3072 5.3171 -4.4130 H 1 <0> 0.1091 50 H25 1.5320 5.8149 -2.1090 H 1 <0> 0.0649 51 H26 1.7904 4.0433 -1.9636 H 1 <0> 0.0722 52 H27 3.1170 4.0639 -4.0702 H 1 <0> 0.0599 53 H28 2.8586 5.8355 -4.2156 H 1 <0> 0.0594 54 H29 4.0022 6.1816 -2.0313 H 1 <0> 0.0617 55 H30 4.2606 4.4100 -1.8859 H 1 <0> 0.0628 56 H31 -2.4938 4.9725 -2.7330 H 1 <0> 0.4044 57 H32 -0.5789 3.6840 2.5730 H 1 <0> 0.4034 58 H33 2.6771 1.3097 -0.4970 H 1 <0> 0.4073 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 28 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 57 29 57 1 58 30 58 1 @MOLECULE ZINC35051039 75 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1053 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0983 3 C3 0.0057 -0.6844 -1.1985 C.ar 1 <0> -0.1160 4 C4 0.0236 -2.0710 -1.2073 C.ar 1 <0> 0.0750 5 C5 0.0360 -2.7685 -0.0099 C.ar 1 <0> -0.1167 6 C6 0.0313 -2.0868 1.1951 C.ar 1 <0> -0.1404 7 C7 0.0230 -0.7028 1.2044 C.ar 1 <0> 0.1294 8 O1 0.0350 0.0054 2.3648 O.3 1 <0> -0.2993 9 C8 -0.3129 -0.6797 3.5687 C.3 1 <0> 0.1172 10 C9 0.4943 -1.9825 3.6347 C.3 1 <0> -0.1479 11 C10 0.0397 -2.8810 2.4768 C.3 1 <0> -0.0789 12 C11 -1.8089 -1.0001 3.5653 C.3 1 <0> -0.1786 13 C12 0.0243 0.1971 4.7764 C.3 1 <0> -0.1039 14 C13 -0.8539 1.4498 4.7582 C.3 1 <0> -0.1213 15 C14 -0.5167 2.3266 5.9659 C.3 1 <0> -0.1150 16 C15 -1.3950 3.5793 5.9477 C.3 1 <0> -0.0910 17 H1 -2.4441 3.2869 5.9023 H 1 <0> 0.0676 18 C16 -1.0484 4.4274 4.7224 C.3 1 <0> -0.1502 19 C17 -1.1473 4.3943 7.2187 C.3 1 <0> -0.1150 20 C18 -2.1134 5.5799 7.2606 C.3 1 <0> -0.1219 21 C19 -1.8657 6.3949 8.5316 C.3 1 <0> -0.1150 22 C20 -2.8319 7.5805 8.5736 C.3 1 <0> -0.0921 23 H2 -2.7324 8.1628 7.6576 H 1 <0> 0.0678 24 C21 -4.2670 7.0648 8.6968 C.3 1 <0> -0.1500 25 C22 -2.5024 8.4644 9.7782 C.3 1 <0> -0.1152 26 C23 -3.3852 9.7137 9.7506 C.3 1 <0> -0.1227 27 C24 -3.0558 10.5977 10.9552 C.3 1 <0> -0.1155 28 C25 -3.9386 11.8470 10.9277 C.3 1 <0> -0.0985 29 C26 -5.4023 11.4413 11.1116 C.3 1 <0> -0.1495 30 C27 -3.5244 12.7892 12.0598 C.3 1 <0> -0.1490 31 O2 0.0286 -2.7449 -2.3884 O.3 1 <0> -0.4976 32 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0695 33 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0652 34 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0721 35 H6 -0.0059 -0.1378 -2.1299 H 1 <0> 0.1335 36 H7 0.0489 -3.8484 -0.0168 H 1 <0> 0.1290 37 H8 1.5576 -1.7611 3.5429 H 1 <0> 0.0780 38 H9 0.3037 -2.4852 4.5830 H 1 <0> 0.0846 39 H10 -0.9615 -3.2652 2.6719 H 1 <0> 0.0824 40 H11 0.7354 -3.7147 2.3823 H 1 <0> 0.0811 41 H12 -2.0432 -1.6325 2.7090 H 1 <0> 0.0636 42 H13 -2.0707 -1.5227 4.4854 H 1 <0> 0.0721 43 H14 -2.3788 -0.0733 3.4993 H 1 <0> 0.0708 44 H15 -0.1592 -0.3620 5.6939 H 1 <0> 0.0814 45 H16 1.0737 0.4884 4.7321 H 1 <0> 0.0729 46 H17 -0.6704 2.0089 3.8407 H 1 <0> 0.0726 47 H18 -1.9033 1.1584 4.8024 H 1 <0> 0.0644 48 H19 -0.7002 1.7675 6.8834 H 1 <0> 0.0599 49 H20 0.5327 2.6179 5.9216 H 1 <0> 0.0613 50 H21 0.0006 4.7198 4.7678 H 1 <0> 0.0527 51 H22 -1.2249 3.8468 3.8169 H 1 <0> 0.0560 52 H23 -1.6741 5.3198 4.7094 H 1 <0> 0.0545 53 H24 -1.3088 3.7629 8.0924 H 1 <0> 0.0595 54 H25 -0.1211 4.7616 7.2205 H 1 <0> 0.0601 55 H26 -1.9520 6.2113 6.3869 H 1 <0> 0.0628 56 H27 -3.1397 5.2125 7.2588 H 1 <0> 0.0625 57 H28 -2.0272 5.7635 9.4053 H 1 <0> 0.0599 58 H29 -0.8395 6.7622 8.5334 H 1 <0> 0.0597 59 H30 -4.9553 7.9094 8.7267 H 1 <0> 0.0546 60 H31 -4.5017 6.4350 7.8386 H 1 <0> 0.0550 61 H32 -4.3665 6.4824 9.6128 H 1 <0> 0.0525 62 H33 -2.6873 7.9091 10.6977 H 1 <0> 0.0602 63 H34 -1.4539 8.7594 9.7364 H 1 <0> 0.0597 64 H35 -3.2004 10.2691 8.8311 H 1 <0> 0.0591 65 H36 -4.4337 9.4187 9.7924 H 1 <0> 0.0665 66 H37 -3.2407 10.0423 11.8748 H 1 <0> 0.0605 67 H38 -2.0073 10.8927 10.9135 H 1 <0> 0.0599 68 H39 -3.8198 12.3548 9.9705 H 1 <0> 0.0679 69 H40 -6.0313 12.3313 11.0919 H 1 <0> 0.0523 70 H41 -5.6974 10.7701 10.3051 H 1 <0> 0.0561 71 H42 -5.5211 10.9335 12.0687 H 1 <0> 0.0533 72 H43 -2.4816 13.0782 11.9287 H 1 <0> 0.0534 73 H44 -4.1534 13.6792 12.0401 H 1 <0> 0.0536 74 H45 -3.6432 12.2814 13.0169 H 1 <0> 0.0536 75 H46 0.9134 -2.9283 -2.7328 H 1 <0> 0.3876 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 36 1 13 6 11 1 14 6 7 ar 15 7 8 1 16 8 9 1 17 9 10 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 37 1 22 10 38 1 23 11 39 1 24 11 40 1 25 12 41 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 15 49 1 37 16 17 1 38 16 18 1 39 16 19 1 40 18 50 1 41 18 51 1 42 18 52 1 43 19 20 1 44 19 53 1 45 19 54 1 46 20 21 1 47 20 55 1 48 20 56 1 49 21 22 1 50 21 57 1 51 21 58 1 52 22 23 1 53 22 24 1 54 22 25 1 55 24 59 1 56 24 60 1 57 24 61 1 58 25 26 1 59 25 62 1 60 25 63 1 61 26 27 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 27 67 1 67 28 29 1 68 28 30 1 69 28 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 31 75 1 @MOLECULE ZINC05354419 38 39 0 0 0 SMALL USER_CHARGES 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol @ATOM 1 C1 1.0972 1.0679 -2.7598 C.3 1 <0> -0.1394 2 C2 1.9028 0.9504 -1.4643 C.3 1 <0> -0.0946 3 C3 3.0487 1.9640 -1.4827 C.3 1 <0> -0.1446 4 C4 2.4746 -0.4638 -1.3459 C.3 1 <0> -0.1589 5 C5 0.9906 1.2334 -0.2691 C.3 1 <0> 0.1582 6 H1 0.4927 2.1926 -0.4111 H 1 <0> 0.1286 7 C6 1.8142 1.2769 0.9922 C.2 1 <0> 0.0641 8 C7 1.9869 2.4328 1.6371 C.2 1 <0> -0.0618 9 C8 2.6593 2.4517 2.9507 C.ar 1 <0> -0.0600 10 C9 2.5542 1.3543 3.8080 C.ar 1 <0> -0.0851 11 C10 3.1897 1.3758 5.0319 C.ar 1 <0> -0.1084 12 C11 3.9214 2.4870 5.4161 C.ar 1 <0> -0.0243 13 C12 4.0247 3.5806 4.5729 C.ar 1 <0> -0.1110 14 C13 3.3986 3.5692 3.3440 C.ar 1 <0> -0.0847 15 Cl1 4.7119 2.5094 6.9615 Cl 1 <0> -0.0650 16 N1 2.3946 0.1123 1.4844 N.pl3 1 <0> -0.3281 17 C14 1.7545 -1.0121 1.8645 C.2 1 <0> 0.2429 18 N2 2.6539 -1.8737 2.2660 N.2 1 <0> -0.5273 19 C15 3.8707 -1.3410 2.1583 C.2 1 <0> 0.1993 20 N3 3.7645 -0.1290 1.6789 N.2 1 <0> -0.2918 21 O1 0.0104 0.1991 -0.1625 O.3 1 <0> -0.5462 22 H2 0.6899 2.0754 -2.8442 H 1 <0> 0.0581 23 H3 1.7471 0.8663 -3.6113 H 1 <0> 0.0587 24 H4 0.2808 0.3458 -2.7467 H 1 <0> 0.0628 25 H5 3.6227 1.8802 -0.5598 H 1 <0> 0.0629 26 H6 3.6986 1.7623 -2.3342 H 1 <0> 0.0603 27 H7 2.6414 2.9714 -1.5670 H 1 <0> 0.0581 28 H8 1.6572 -1.1835 -1.2995 H 1 <0> 0.0530 29 H9 3.0980 -0.6775 -2.2141 H 1 <0> 0.0629 30 H10 3.0758 -0.5379 -0.4397 H 1 <0> 0.0656 31 H11 1.6345 3.3543 1.1976 H 1 <0> 0.1520 32 H12 1.9799 0.4891 3.5115 H 1 <0> 0.1248 33 H13 3.1132 0.5259 5.6939 H 1 <0> 0.1333 34 H14 4.5965 4.4444 4.8784 H 1 <0> 0.1371 35 H15 3.4797 4.4229 2.6874 H 1 <0> 0.1363 36 H16 0.6868 -1.1731 1.8420 H 1 <0> 0.2215 37 H17 4.7959 -1.8329 2.4201 H 1 <0> 0.2191 38 H18 0.3828 -0.6840 -0.0343 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 7 1 16 5 21 1 17 7 8 2 18 7 16 1 19 8 9 1 20 8 31 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 32 1 25 11 12 ar 26 11 33 1 27 12 13 ar 28 12 15 1 29 13 14 ar 30 13 34 1 31 14 35 1 32 16 20 1 33 16 17 1 34 17 18 2 35 17 36 1 36 18 19 1 37 19 20 2 38 19 37 1 39 21 38 1 @MOLECULE ZINC00156841 25 25 0 0 0 SMALL USER_CHARGES 2-amino-3-(4-hydroxy-3-nitro-phenyl)-propanoic acid @ATOM 1 C1 1.1741 1.7834 0.0004 C.ar 1 <0> -0.0595 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.2293 3 C3 -1.2228 1.7536 0.0174 C.ar 1 <0> 0.3074 4 C4 -1.2382 3.1410 0.0304 C.ar 1 <0> -0.1941 5 C5 -0.0492 3.8437 0.0228 C.ar 1 <0> 0.0145 6 C6 1.1560 3.1657 0.0081 C.ar 1 <0> -0.2547 7 C7 2.4518 3.9350 -0.0002 C.3 1 <0> -0.0541 8 C8 2.8766 4.2032 -1.4454 C.3 1 <0> -0.0119 9 H1 2.0680 4.7081 -1.9740 H 1 <0> 0.1355 10 C9 4.1048 5.0764 -1.4542 C.2 1 <0> 0.4576 11 O1 5.1954 4.5833 -1.6197 O.co2 1 <0> -0.6258 12 N1 -2.5277 3.8672 0.0462 N.pl3 1 <0> 0.0624 13 O2 -2.5407 5.0851 0.0525 O.2 1 <0> -0.2550 14 O3 -3.5759 3.2470 0.0529 O.3 1 <0> -0.1603 15 H2 2.1166 1.2562 -0.0111 H 1 <0> 0.1094 16 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1217 17 H4 -0.0607 4.9237 0.0280 H 1 <0> 0.1295 18 H5 2.3149 4.8830 0.5201 H 1 <0> 0.1080 19 H6 3.2235 3.3525 0.5032 H 1 <0> 0.0809 20 H7 3.9238 2.4414 -1.6404 H 1 <0> 0.4294 21 H8 2.3520 2.3514 -2.1763 H 1 <0> 0.4232 22 O4 3.9872 6.4019 -1.2782 O.co2 1 <0> -0.7072 23 N2 3.1841 2.9376 -2.1346 N.4 1 <0> -0.6232 24 H9 3.4983 3.1416 -3.0906 H 1 <0> 0.4301 25 O5 -2.3914 1.0598 0.0191 O.3 1 <0> -0.6343 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 23 1 19 10 11 2 20 10 22 1 21 12 13 2 22 12 14 1 23 20 23 1 24 21 23 1 25 23 24 1 @MOLECULE ZINC00004448 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4391 -3.3377 1.8722 C.3 1 <0> -0.1123 2 C2 -0.1697 -2.2466 0.8683 C.cat 1 <0> 0.2989 3 N1 -0.0089 -2.4170 -0.4155 N.pl3 1 <0> -0.4743 4 C3 0.2118 -1.2278 -0.9953 C.2 1 <0> -0.0131 5 C4 0.1869 -0.2847 -0.0343 C.2 1 <0> 0.0706 6 N2 -0.0604 -0.9298 1.1473 N.pl3 1 <0> -0.3998 7 C5 -0.1811 -0.3082 2.4684 C.3 1 <0> 0.1079 8 C6 -1.6568 -0.2375 2.8660 C.3 1 <0> -0.1546 9 H1 -2.1022 -1.2287 2.7806 H 1 <0> 0.1154 10 C7 -1.7700 0.2464 4.3115 C.3 1 <0> -0.1029 11 C8 -3.2416 0.3294 4.7350 C.3 1 <0> -0.0678 12 C9 -3.9618 1.2252 3.7555 C.2 1 <0> 0.1597 13 C10 -3.5215 1.3875 2.4463 C.2 1 <0> -0.2921 14 C11 -4.4444 2.3149 1.8134 C.ar 1 <0> -0.0463 15 C12 -4.5189 2.8565 0.5307 C.ar 1 <0> -0.0763 16 C13 -5.5626 3.7304 0.2795 C.ar 1 <0> -0.1250 17 C14 -6.4928 4.0558 1.2516 C.ar 1 <0> -0.1030 18 C15 -6.4370 3.5295 2.5307 C.ar 1 <0> -0.1113 19 C16 -5.3960 2.6468 2.8098 C.ar 1 <0> 0.0678 20 N3 -5.0642 1.9669 3.9526 N.pl3 1 <0> -0.4390 21 C17 -5.8081 2.0387 5.2127 C.3 1 <0> 0.0582 22 C18 -2.3800 0.7188 1.9432 C.2 1 <0> 0.4331 23 O1 -1.9955 0.9054 0.8069 O.2 1 <0> -0.4805 24 H2 -1.5134 -3.4249 2.0346 H 1 <0> 0.1174 25 H3 -0.0509 -4.2834 1.4940 H 1 <0> 0.1154 26 H4 0.0521 -3.0941 2.8143 H 1 <0> 0.1145 27 H5 0.3800 -1.0566 -2.0483 H 1 <0> 0.2213 28 H6 0.3302 0.7771 -0.1704 H 1 <0> 0.2190 29 H7 0.3645 -0.9030 3.2010 H 1 <0> 0.1257 30 H8 0.2350 0.6987 2.4355 H 1 <0> 0.1281 31 H9 -1.2451 -0.4489 4.9665 H 1 <0> 0.0978 32 H10 -1.3139 1.2326 4.3982 H 1 <0> 0.0859 33 H11 -3.6859 -0.6659 4.7191 H 1 <0> 0.1031 34 H12 -3.3127 0.7488 5.7386 H 1 <0> 0.1005 35 H13 -3.7956 2.6061 -0.2312 H 1 <0> 0.1359 36 H14 -5.6535 4.1710 -0.7023 H 1 <0> 0.1265 37 H15 -7.2882 4.7431 1.0040 H 1 <0> 0.1296 38 H16 -7.1689 3.7920 3.2802 H 1 <0> 0.1330 39 H17 -5.4075 2.8462 5.8256 H 1 <0> 0.0854 40 H18 -6.8605 2.2295 5.0030 H 1 <0> 0.0945 41 H19 -5.7096 1.0938 5.7471 H 1 <0> 0.0927 42 H20 -0.0436 -3.2691 -0.8775 H 1 <0> 0.4603 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 42 1 9 4 5 2 10 4 27 1 11 5 6 1 12 5 28 1 13 6 7 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 22 1 19 8 10 1 20 10 11 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 20 1 27 12 13 2 28 13 14 1 29 13 22 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 35 1 34 16 17 ar 35 16 36 1 36 17 18 ar 37 17 37 1 38 18 19 ar 39 18 38 1 40 19 20 1 41 20 21 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 23 2 @MOLECULE ZINC00389529 16 15 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-methyl-butanedioic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1267 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1108 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1661 4 C4 2.1320 0.0241 -1.2675 C.2 1 <0> 0.4657 5 O1 2.5264 0.7192 -0.3613 O.co2 1 <0> -0.6224 6 C5 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4428 7 O2 -1.9569 -0.8148 -1.0261 O.co2 1 <0> -0.6462 8 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5357 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0902 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0431 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0413 12 H4 0.7330 -1.5874 -1.2628 H 1 <0> 0.0544 13 H5 0.1910 -0.1364 -2.1398 H 1 <0> 0.0710 14 H6 0.7451 -1.4412 1.2202 H 1 <0> 0.3510 15 O4 2.9532 -0.2834 -2.2838 O.co2 1 <0> -0.7999 16 O5 -2.0654 -0.6692 1.1763 O.co2 1 <0> -0.7731 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 8 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 15 1 13 6 7 2 14 6 16 1 15 8 14 1 @MOLECULE ZINC34719541 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1281 2 C2 1.1700 2.0882 0.0021 C.ar 1 <0> -0.0506 3 C3 2.3773 1.4175 -0.0135 C.ar 1 <0> -0.1492 4 C4 2.3989 0.0302 -0.0212 C.ar 1 <0> 0.1799 5 C5 1.2072 -0.6797 -0.0132 C.ar 1 <0> -0.0838 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0421 7 N1 1.2265 -2.1596 -0.0218 N.pl3 1 <0> 0.0351 8 O1 0.1875 -2.7778 -0.0148 O.2 1 <0> -0.1681 9 O2 2.2813 -2.7503 -0.0359 O.3 1 <0> -0.1378 10 O3 3.5855 -0.6321 -0.0370 O.3 1 <0> -0.4740 11 H1 -0.9596 1.9045 0.0260 H 1 <0> 0.1510 12 H2 1.1527 3.1681 0.0081 H 1 <0> 0.1487 13 H3 3.3038 1.9724 -0.0201 H 1 <0> 0.1541 14 H4 -0.9260 -0.5563 0.0079 H 1 <0> 0.1577 15 H5 3.9380 -0.8285 0.8418 H 1 <0> 0.4072 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 7 9 1 15 10 15 1 @MOLECULE ZINC01529261 40 39 0 0 0 SMALL USER_CHARGES 2-(1-carboxy-4-guanidino-butyl)aminopentanedioic acid @ATOM 1 C1 -3.5611 2.0186 2.1100 C.3 1 <0> -0.1647 2 C2 -2.8635 0.6570 2.0976 C.3 1 <0> -0.1159 3 C3 -1.9734 0.5512 0.8577 C.3 1 <0> -0.0122 4 H1 -2.5717 0.7313 -0.0354 H 1 <0> 0.1350 5 C4 -1.3703 -0.8281 0.7885 C.2 1 <0> 0.4673 6 O1 -0.2652 -1.0274 1.2349 O.co2 1 <0> -0.6129 7 C5 -1.2460 2.7568 0.1732 C.3 1 <0> -0.0231 8 H2 -2.3032 2.9837 0.3105 H 1 <0> 0.1226 9 C6 -0.4033 3.9340 0.6681 C.3 1 <0> -0.1106 10 C7 -0.7754 4.2539 2.1173 C.3 1 <0> -0.1630 11 C8 0.0546 5.4134 2.6048 C.2 1 <0> 0.4604 12 O2 0.8611 5.9307 1.8687 O.co2 1 <0> -0.6214 13 C9 -0.9687 2.5203 -1.2891 C.2 1 <0> 0.4619 14 O3 -0.1628 1.6845 -1.6236 O.co2 1 <0> -0.6036 15 C10 -4.3676 2.1667 3.4017 C.3 1 <0> 0.0958 16 N1 -5.0356 3.4705 3.4135 N.pl3 1 <0> -0.6890 17 C11 -5.8228 3.8299 4.4819 C.cat 1 <0> 0.7385 18 N2 -6.4497 5.0535 4.4930 N.pl3 1 <0> -0.8093 19 H3 -2.8138 2.8102 2.0554 H 1 <0> 0.0900 20 H4 -4.2308 2.0915 1.2531 H 1 <0> 0.0965 21 H5 -3.6124 -0.1348 2.0760 H 1 <0> 0.1114 22 H6 -2.2518 0.5539 2.9940 H 1 <0> 0.0877 23 H7 0.6536 3.6726 0.6136 H 1 <0> 0.0843 24 H8 -0.5946 4.8060 0.0428 H 1 <0> 0.1073 25 H9 -1.8322 4.5153 2.1718 H 1 <0> 0.0646 26 H10 -0.5841 3.3818 2.7425 H 1 <0> 0.0552 27 H11 -5.1150 1.3751 3.4563 H 1 <0> 0.0970 28 H12 -3.6979 2.0938 4.2585 H 1 <0> 0.0977 29 H13 -4.9225 4.0802 2.6676 H 1 <0> 0.4367 30 H14 -6.5098 3.1735 6.2834 H 1 <0> 0.4466 31 H15 -6.3366 5.6631 3.7471 H 1 <0> 0.4406 32 H16 -7.0051 5.3071 5.2467 H 1 <0> 0.4347 33 O4 -2.0582 -1.8341 0.2261 O.co2 1 <0> -0.7187 34 N3 -0.8914 1.5500 0.9438 N.4 1 <0> -0.4860 35 H17 -0.0272 1.1468 0.5631 H 1 <0> 0.4398 36 H18 -0.7451 1.8069 1.9271 H 1 <0> 0.4054 37 O5 -0.1020 5.8714 3.8568 O.co2 1 <0> -0.7777 38 O6 -1.6170 3.2380 -2.2198 O.co2 1 <0> -0.7255 39 N4 -5.9368 2.9530 5.4688 N.pl3 1 <0> -0.7992 40 H19 -5.4484 2.0515 5.4135 H 1 <0> 0.4555 @BOND 1 1 2 1 2 1 15 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 34 1 11 5 6 2 12 5 33 1 13 7 8 1 14 7 9 1 15 7 13 1 16 7 34 1 17 9 10 1 18 9 23 1 19 9 24 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 12 2 24 11 37 1 25 13 14 2 26 13 38 1 27 15 16 1 28 15 27 1 29 15 28 1 30 16 17 1 31 16 29 1 32 17 18 1 33 17 39 2 34 18 31 1 35 18 32 1 36 30 39 1 37 34 35 1 38 34 36 1 39 39 40 1 @MOLECULE ZINC34781704 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1849 1.4577 -0.2319 C.3 1 <0> 0.0331 2 O1 -0.2691 0.0328 -0.2992 O.3 1 <0> -0.3442 3 C2 0.6812 -0.6012 -1.0041 C.2 1 <0> 0.4680 4 O2 1.5554 0.0327 -1.5461 O.2 1 <0> -0.4771 5 C3 0.6575 -2.1036 -1.1196 C.3 1 <0> 0.1404 6 H1 -0.3726 -2.4558 -1.0676 H 1 <0> 0.0904 7 C4 1.4524 -2.7068 0.0097 C.ar 1 <0> -0.0906 8 C5 2.7812 -3.0374 -0.1797 C.ar 1 <0> -0.0703 9 C6 3.5104 -3.5907 0.8561 C.ar 1 <0> -0.1202 10 C7 2.9113 -3.8136 2.0820 C.ar 1 <0> -0.0951 11 C8 1.5829 -3.4835 2.2726 C.ar 1 <0> -0.1142 12 C9 0.8540 -2.9243 1.2378 C.ar 1 <0> -0.0224 13 Cl1 -0.8129 -2.5032 1.4783 Cl 1 <0> -0.0546 14 N1 1.2481 -2.5053 -2.4033 N.3 1 <0> -0.5208 15 C10 0.5972 -1.8104 -3.5230 C.3 1 <0> 0.0558 16 C11 1.4908 -1.9330 -4.7690 C.3 1 <0> -0.0314 17 C12 1.9199 -3.3595 -4.8824 C.2 1 <0> -0.1372 18 C13 1.8162 -4.3192 -3.9209 C.2 1 <0> -0.1279 19 C14 2.2823 -5.5883 -4.2557 C.2 1 <0> -0.1441 20 C15 2.8070 -5.8147 -5.4827 C.2 1 <0> -0.1767 21 S1 2.6644 -4.2059 -6.2475 S.3 1 <0> 0.0479 22 C16 1.2137 -3.9645 -2.5647 C.3 1 <0> 0.1196 23 H2 0.7610 1.7445 0.2276 H 1 <0> 0.0618 24 H3 -0.2407 1.8729 -1.2382 H 1 <0> 0.0616 25 H4 -1.0109 1.8426 0.3662 H 1 <0> 0.1043 26 H5 3.2496 -2.8638 -1.1372 H 1 <0> 0.1488 27 H6 4.5484 -3.8492 0.7075 H 1 <0> 0.1332 28 H7 3.4814 -4.2463 2.8908 H 1 <0> 0.1350 29 H8 1.1150 -3.6580 3.2301 H 1 <0> 0.1376 30 H9 -0.3722 -2.2670 -3.7223 H 1 <0> 0.0480 31 H10 0.4631 -0.7583 -3.2717 H 1 <0> 0.0882 32 H11 0.9280 -1.6448 -5.6569 H 1 <0> 0.0884 33 H12 2.3654 -1.2916 -4.6608 H 1 <0> 0.0961 34 H13 2.2255 -6.3916 -3.5361 H 1 <0> 0.1313 35 H14 3.2074 -6.7300 -5.8930 H 1 <0> 0.1868 36 H15 1.7958 -4.4340 -1.7717 H 1 <0> 0.0969 37 H16 0.1820 -4.3132 -2.5202 H 1 <0> 0.0536 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 12 ar 12 7 8 ar 13 8 9 ar 14 8 26 1 15 9 10 ar 16 9 27 1 17 10 11 ar 18 10 28 1 19 11 12 ar 20 11 29 1 21 12 13 1 22 14 22 1 23 14 15 1 24 15 16 1 25 15 30 1 26 15 31 1 27 16 17 1 28 16 32 1 29 16 33 1 30 17 21 1 31 17 18 2 32 18 19 1 33 18 22 1 34 19 20 2 35 19 34 1 36 20 21 1 37 20 35 1 38 22 36 1 39 22 37 1 @MOLECULE ZINC22060057 40 40 0 0 0 SMALL USER_CHARGES (2S,4R,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.0660 1.1145 1.2385 C.3 1 <0> -0.1049 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1089 3 H1 1.7659 1.2125 -0.9281 H 1 <0> 0.0513 4 C3 1.1468 3.0870 0.0189 C.3 1 <0> 0.1032 5 H2 0.5795 3.4402 -0.8548 H 1 <0> 0.0848 6 C4 0.4612 3.5113 1.3203 C.3 1 <0> 0.1003 7 H3 -0.5331 3.0508 1.4172 H 1 <0> 0.1037 8 O1 1.2211 3.0374 2.4339 O.3 1 <0> -0.3655 9 C5 1.3449 1.6150 2.4928 C.3 1 <0> 0.2620 10 C6 2.1372 1.2297 3.7155 C.2 1 <0> 0.4600 11 O2 2.4749 2.0767 4.5082 O.co2 1 <0> -0.6154 12 O3 2.4678 -0.0544 3.9238 O.co2 1 <0> -0.7428 13 O4 0.0449 1.0257 2.5622 O.3 1 <0> -0.5627 14 C7 0.3720 5.0377 1.3759 C.3 1 <0> 0.1485 15 H4 -0.2324 5.4325 0.5459 H 1 <0> 0.0621 16 C8 -0.1976 5.4663 2.7297 C.3 1 <0> 0.0910 17 H5 0.4068 5.0716 3.5597 H 1 <0> 0.0845 18 C9 -0.2868 6.9927 2.7853 C.3 1 <0> 0.0532 19 O5 -0.7082 7.3980 4.0892 O.3 1 <0> -0.5975 20 O6 -1.5018 4.9065 2.8965 O.3 1 <0> -0.5906 21 O7 1.6762 5.5974 1.2091 O.3 1 <0> -0.5719 22 N1 2.4746 3.7012 -0.0578 N.am 1 <0> -0.6991 23 C10 3.0566 3.9007 -1.2569 C.2 1 <0> 0.5106 24 O8 2.4811 3.5716 -2.2725 O.2 1 <0> -0.5476 25 C11 4.4225 4.5325 -1.3357 C.3 1 <0> 0.0704 26 O9 4.8211 4.6363 -2.7041 O.3 1 <0> -0.5792 27 O10 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5637 28 H6 3.0822 1.5346 1.2076 H 1 <0> 0.0868 29 H7 2.1238 0.0163 1.2624 H 1 <0> 0.0910 30 H8 -0.6249 1.2682 3.4004 H 1 <0> 0.3899 31 H9 0.7007 7.4258 2.5679 H 1 <0> 0.0470 32 H10 -1.0140 7.3449 2.0389 H 1 <0> 0.0449 33 H11 -0.8300 8.4665 4.3205 H 1 <0> 0.4069 34 H12 -2.0726 5.1060 3.8154 H 1 <0> 0.4118 35 H13 1.8119 6.6889 1.2209 H 1 <0> 0.3918 36 H14 2.9966 3.9996 0.8633 H 1 <0> 0.4364 37 H15 4.3888 5.5360 -0.8865 H 1 <0> 0.0721 38 H16 5.1464 3.9103 -0.7891 H 1 <0> 0.0710 39 H17 5.7964 5.0754 -2.9611 H 1 <0> 0.4100 40 H18 -0.7178 1.1692 -0.8099 H 1 <0> 0.3868 @BOND 1 1 9 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 27 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 9 10 1 16 9 13 1 17 10 11 2 18 10 12 1 19 13 30 1 20 14 15 1 21 14 16 1 22 14 21 1 23 16 17 1 24 16 18 1 25 16 20 1 26 18 19 1 27 18 31 1 28 18 32 1 29 19 33 1 30 20 34 1 31 21 35 1 32 22 23 am 33 22 36 1 34 23 24 2 35 23 25 1 36 25 26 1 37 25 37 1 38 25 38 1 39 26 39 1 40 27 40 1 @MOLECULE ZINC00004316 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3785 0.0096 C.ar 1 <0> -0.1281 2 C2 1.1687 2.0900 0.0021 C.ar 1 <0> -0.1281 3 C3 2.3799 1.4232 -0.0130 C.ar 1 <0> -0.1571 4 C4 2.4080 0.0369 -0.0208 C.ar 1 <0> 0.1451 5 C5 1.2122 -0.6809 -0.0132 C.ar 1 <0> 0.1451 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1572 7 N1 1.2335 -2.0809 -0.0214 N.pl3 1 <0> -0.8855 8 N2 3.6334 -0.6405 -0.0366 N.pl3 1 <0> -0.8855 9 H1 -0.9600 1.9041 0.0260 H 1 <0> 0.1183 10 H2 1.1486 3.1698 0.0078 H 1 <0> 0.1183 11 H3 3.3040 1.9821 -0.0192 H 1 <0> 0.1190 12 H4 -0.9258 -0.5568 0.0079 H 1 <0> 0.1190 13 H5 2.0809 -2.5530 -0.0324 H 1 <0> 0.3899 14 H6 0.4010 -2.5787 -0.0161 H 1 <0> 0.3985 15 H7 4.4642 -0.1399 -0.0422 H 1 <0> 0.3985 16 H8 3.6514 -1.6103 -0.0420 H 1 <0> 0.3899 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE ZINC05273762 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol @ATOM 1 C1 2.1319 -0.3963 -1.3049 C.3 1 <0> 0.0822 2 C2 2.0401 1.1304 -1.2626 C.3 1 <0> 0.0692 3 H1 3.0439 1.5549 -1.2491 H 1 <0> 0.0711 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0507 5 H2 1.8408 1.2433 0.8809 H 1 <0> 0.0684 6 C4 1.1461 3.0871 0.0045 C.3 1 <0> 0.1158 7 H3 2.1347 3.5440 0.0476 H 1 <0> 0.0858 8 C5 0.4329 3.5286 -1.2772 C.3 1 <0> 0.0874 9 H4 0.3780 4.6168 -1.3071 H 1 <0> 0.0778 10 C6 1.2190 3.0225 -2.4895 C.3 1 <0> 0.2480 11 H5 2.2121 3.4718 -2.4922 H 1 <0> 0.0482 12 O1 1.3394 1.6003 -2.4176 O.3 1 <0> -0.3725 13 O2 0.5298 3.3824 -3.6885 O.3 1 <0> -0.4809 14 O3 -0.8876 2.9829 -1.3011 O.3 1 <0> -0.3026 15 C7 -1.8374 3.7899 -2.0003 C.3 1 <0> 0.2206 16 H6 -1.7757 4.8172 -1.6413 H 1 <0> 0.0431 17 C8 -3.2476 3.2469 -1.7549 C.3 1 <0> 0.0710 18 H7 -3.4835 3.3127 -0.6927 H 1 <0> 0.0619 19 C9 -4.2535 4.0799 -2.5552 C.3 1 <0> 0.0782 20 H8 -4.2382 5.1102 -2.1999 H 1 <0> 0.0734 21 C10 -3.8660 4.0430 -4.0367 C.3 1 <0> 0.0914 22 H9 -4.5442 4.6782 -4.6065 H 1 <0> 0.0657 23 C11 -2.4319 4.5553 -4.1940 C.3 1 <0> 0.1083 24 H10 -2.3782 5.5926 -3.8638 H 1 <0> 0.0685 25 O4 -1.5524 3.7563 -3.4002 O.3 1 <0> -0.3194 26 C12 -2.0163 4.4652 -5.6637 C.3 1 <0> 0.0970 27 O5 -0.7225 5.0489 -5.8294 O.3 1 <0> -0.5615 28 O6 -3.9494 2.7008 -4.5201 O.3 1 <0> -0.5264 29 O7 -5.5641 3.5348 -2.3902 O.3 1 <0> -0.5501 30 O8 -3.3142 1.8831 -2.1765 O.3 1 <0> -0.5233 31 O9 0.3805 3.4920 1.1412 O.3 1 <0> -0.5402 32 O10 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5203 33 O11 2.9343 -0.7945 -2.4183 O.3 1 <0> -0.5623 34 H11 2.5852 -0.7587 -0.3823 H 1 <0> 0.0616 35 H12 1.1320 -0.8177 -1.4084 H 1 <0> 0.0605 36 H13 0.9720 3.0930 -4.4983 H 1 <0> 0.3759 37 H14 -1.9848 3.4193 -5.9690 H 1 <0> 0.0663 38 H15 -2.7385 5.0018 -6.2791 H 1 <0> 0.0535 39 H16 -0.3946 5.0268 -6.7389 H 1 <0> 0.3769 40 H17 -4.8321 2.3120 -4.4509 H 1 <0> 0.3809 41 H18 -5.8743 3.5269 -1.4743 H 1 <0> 0.3843 42 H19 -2.6991 1.2978 -1.7137 H 1 <0> 0.3817 43 H20 0.7708 3.2385 1.9888 H 1 <0> 0.3811 44 H21 0.0021 -0.0041 0.0020 H 1 <0> 0.3694 45 H22 3.0360 -1.7520 -2.5073 H 1 <0> 0.3837 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 15 1 22 15 16 1 23 15 25 1 24 15 17 1 25 17 18 1 26 17 19 1 27 17 30 1 28 19 20 1 29 19 21 1 30 19 29 1 31 21 22 1 32 21 23 1 33 21 28 1 34 23 24 1 35 23 25 1 36 23 26 1 37 26 27 1 38 26 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC05273763 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol @ATOM 1 C1 -5.2251 0.6097 -3.9420 C.3 1 <0> 0.0802 2 C2 -4.4904 0.2839 -2.6401 C.3 1 <0> 0.0632 3 H1 -5.2000 0.2820 -1.8128 H 1 <0> 0.0918 4 C3 -3.8359 -1.0953 -2.7546 C.3 1 <0> 0.0505 5 H2 -3.1562 -1.1064 -3.6066 H 1 <0> 0.0725 6 C4 -3.0527 -1.3883 -1.4712 C.3 1 <0> 0.1210 7 H3 -2.5384 -2.3446 -1.5666 H 1 <0> 0.0707 8 C5 -2.0256 -0.2742 -1.2473 C.3 1 <0> 0.0884 9 H4 -1.3086 -0.2694 -2.0684 H 1 <0> 0.0936 10 C6 -2.7487 1.0741 -1.1917 C.3 1 <0> 0.2441 11 H5 -2.0176 1.8742 -1.0759 H 1 <0> 0.1182 12 O1 -3.4832 1.2693 -2.4019 O.3 1 <0> -0.3807 13 O2 -3.6490 1.0865 -0.0820 O.3 1 <0> -0.5394 14 O3 -1.3385 -0.4988 -0.0147 O.3 1 <0> -0.3230 15 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2174 16 H6 0.5303 -0.3556 -0.8843 H 1 <0> 0.0572 17 C8 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0681 18 H7 0.7722 -1.5985 1.2315 H 1 <0> 0.0682 19 C9 2.1334 0.0727 1.2986 C.3 1 <0> 0.0785 20 H8 2.6999 -0.2842 0.4385 H 1 <0> 0.0773 21 C10 2.0458 1.6014 1.2560 C.3 1 <0> 0.0915 22 H9 3.0505 2.0232 1.2292 H 1 <0> 0.0727 23 C11 1.2791 2.0260 0.0007 C.3 1 <0> 0.1123 24 H10 1.8242 1.7010 -0.8855 H 1 <0> 0.0785 25 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3681 26 C12 1.1351 3.5491 -0.0184 C.3 1 <0> 0.0888 27 O5 0.5220 3.9542 -1.2440 O.3 1 <0> -0.5698 28 O6 1.3606 2.0731 2.4179 O.3 1 <0> -0.5276 29 O7 2.7834 -0.3354 2.5040 O.3 1 <0> -0.5475 30 O8 -0.0050 -0.0958 2.4185 O.3 1 <0> -0.5223 31 O9 -3.9531 -1.4382 -0.3626 O.3 1 <0> -0.5219 32 O10 -4.8451 -2.0906 -2.9359 O.3 1 <0> -0.5545 33 O11 -5.9320 1.8428 -3.7944 O.3 1 <0> -0.5602 34 H11 -4.5033 0.6996 -4.7539 H 1 <0> 0.0550 35 H12 -5.9312 -0.1888 -4.1703 H 1 <0> 0.0594 36 H13 -4.1425 1.9125 0.0148 H 1 <0> 0.3765 37 H14 0.5151 3.8660 0.8201 H 1 <0> 0.0700 38 H15 2.1202 4.0082 0.0642 H 1 <0> 0.0633 39 H16 0.3991 4.9099 -1.3252 H 1 <0> 0.3844 40 H17 1.7899 1.8355 3.2512 H 1 <0> 0.3847 41 H18 2.8672 -1.2939 2.6006 H 1 <0> 0.3863 42 H19 -0.9131 -0.4261 2.4554 H 1 <0> 0.3846 43 H20 -4.6319 -2.1228 -0.4377 H 1 <0> 0.3781 44 H21 -5.3809 -1.9671 -3.7313 H 1 <0> 0.3853 45 H22 -6.4220 2.1122 -4.5833 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 15 1 22 15 16 1 23 15 25 1 24 15 17 1 25 17 18 1 26 17 19 1 27 17 30 1 28 19 20 1 29 19 21 1 30 19 29 1 31 21 22 1 32 21 23 1 33 21 28 1 34 23 24 1 35 23 25 1 36 23 26 1 37 26 27 1 38 26 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC05273764 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol @ATOM 1 C1 2.4973 -2.3266 6.4791 C.3 1 <0> 0.0826 2 C2 2.7477 -2.7359 5.0263 C.3 1 <0> 0.0724 3 H1 2.8927 -3.8149 4.9725 H 1 <0> 0.0738 4 C3 3.9994 -2.0258 4.5040 C.3 1 <0> 0.0490 5 H2 3.8710 -0.9472 4.5952 H 1 <0> 0.0861 6 C4 4.2098 -2.3936 3.0306 C.3 1 <0> 0.1228 7 H3 4.3875 -3.4656 2.9444 H 1 <0> 0.0805 8 C5 2.9535 -2.0172 2.2392 C.3 1 <0> 0.0859 9 H4 3.0715 -2.3252 1.2003 H 1 <0> 0.0884 10 C6 1.7422 -2.7276 2.8489 C.3 1 <0> 0.2467 11 H5 1.8740 -3.8064 2.7664 H 1 <0> 0.0544 12 O1 1.6229 -2.3658 4.2262 O.3 1 <0> -0.3763 13 O2 0.5588 -2.3372 2.1494 O.3 1 <0> -0.4810 14 O3 2.7575 -0.6029 2.2987 O.3 1 <0> -0.3332 15 C7 2.1077 -0.0573 1.1489 C.3 1 <0> 0.2258 16 H6 2.6079 -0.4101 0.2470 H 1 <0> 0.0498 17 C8 2.1715 1.4713 1.2034 C.3 1 <0> 0.0667 18 H7 3.2123 1.7937 1.1730 H 1 <0> 0.0642 19 C9 1.4212 2.0492 -0.0005 C.3 1 <0> 0.0789 20 H8 1.9149 1.7384 -0.9213 H 1 <0> 0.0754 21 C10 -0.0187 1.5267 0.0104 C.3 1 <0> 0.0906 22 H9 -0.5443 1.8887 -0.8732 H 1 <0> 0.0677 23 C11 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1085 24 H10 0.4746 -0.3562 -0.9150 H 1 <0> 0.0706 25 O4 0.7413 -0.4753 1.1306 O.3 1 <0> -0.3192 26 C12 -1.4314 -0.5342 0.0735 C.3 1 <0> 0.0967 27 O5 -1.4196 -1.9577 -0.0515 O.3 1 <0> -0.5616 28 O6 -0.6854 1.9888 1.1869 O.3 1 <0> -0.5268 29 O7 1.4127 3.4758 0.0813 O.3 1 <0> -0.5492 30 O8 1.5641 1.9318 2.4121 O.3 1 <0> -0.5215 31 O9 5.3332 -1.6780 2.5130 O.3 1 <0> -0.5479 32 O10 5.1353 -2.4377 5.2669 O.3 1 <0> -0.5604 33 O11 1.3984 -3.0755 7.0023 O.3 1 <0> -0.5616 34 H11 3.3893 -2.5278 7.0722 H 1 <0> 0.0608 35 H12 2.2649 -1.2625 6.5219 H 1 <0> 0.0602 36 H13 -0.2495 -2.7499 2.4831 H 1 <0> 0.3781 37 H14 -1.8739 -0.2571 1.0303 H 1 <0> 0.0667 38 H15 -2.0190 -0.1031 -0.7371 H 1 <0> 0.0546 39 H16 -2.2968 -2.3630 -0.0149 H 1 <0> 0.3777 40 H17 -0.7355 2.9518 1.2580 H 1 <0> 0.3815 41 H18 2.2934 3.8751 0.0792 H 1 <0> 0.3848 42 H19 1.9870 1.6002 3.2160 H 1 <0> 0.3784 43 H20 6.1647 -1.8685 2.9684 H 1 <0> 0.3900 44 H21 5.0682 -2.2392 6.2109 H 1 <0> 0.3849 45 H22 1.1828 -2.8673 7.9217 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 15 1 22 15 16 1 23 15 25 1 24 15 17 1 25 17 18 1 26 17 19 1 27 17 30 1 28 19 20 1 29 19 21 1 30 19 29 1 31 21 22 1 32 21 23 1 33 21 28 1 34 23 24 1 35 23 25 1 36 23 26 1 37 26 27 1 38 26 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC05273765 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol @ATOM 1 C1 -3.7415 8.0153 -4.3416 C.3 1 <0> 0.0792 2 C2 -2.9050 7.5011 -3.1683 C.3 1 <0> 0.0616 3 H1 -2.0760 8.1849 -2.9856 H 1 <0> 0.0900 4 C3 -3.7812 7.4145 -1.9159 C.3 1 <0> 0.0497 5 H2 -4.1370 8.4101 -1.6507 H 1 <0> 0.0763 6 C4 -2.9528 6.8425 -0.7613 C.3 1 <0> 0.1191 7 H3 -3.5856 6.7258 0.1186 H 1 <0> 0.0736 8 C5 -2.3941 5.4777 -1.1754 C.3 1 <0> 0.0941 9 H4 -3.2168 4.7857 -1.3556 H 1 <0> 0.0997 10 C6 -1.5715 5.6391 -2.4564 C.3 1 <0> 0.2452 11 H5 -1.2068 4.6641 -2.7795 H 1 <0> 0.1154 12 O1 -2.3928 6.2040 -3.4803 O.3 1 <0> -0.3761 13 O2 -0.4619 6.5036 -2.2044 O.3 1 <0> -0.5432 14 O3 -1.5601 4.9670 -0.1335 O.3 1 <0> -0.3289 15 C7 -1.5285 3.5402 -0.0609 C.3 1 <0> 0.2187 16 H6 -2.5476 3.1536 -0.0588 H 1 <0> 0.0567 17 C8 -0.8166 3.1100 1.2244 C.3 1 <0> 0.0681 18 H7 -1.3768 3.4678 2.0883 H 1 <0> 0.0676 19 C9 -0.7322 1.5811 1.2663 C.3 1 <0> 0.0784 20 H8 -1.7379 1.1620 1.3001 H 1 <0> 0.0772 21 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0918 22 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0723 23 C11 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.1121 24 H10 -1.7646 1.1819 -1.2436 H 1 <0> 0.0784 25 O4 -0.8241 3.0210 -1.1906 O.3 1 <0> -0.3679 26 C12 -0.0079 1.1540 -2.4904 C.3 1 <0> 0.0890 27 O5 -0.7611 1.5273 -3.6460 O.3 1 <0> -0.5691 28 O6 1.3275 1.5816 -0.0021 O.3 1 <0> -0.5277 29 O7 -0.0033 1.1729 2.4257 O.3 1 <0> -0.5476 30 O8 0.5018 3.6607 1.2472 O.3 1 <0> -0.5224 31 O9 -1.8736 7.7300 -0.4617 O.3 1 <0> -0.5180 32 O10 -4.8981 6.5609 -2.1726 O.3 1 <0> -0.5526 33 O11 -2.8989 8.2054 -5.4801 O.3 1 <0> -0.5603 34 H11 -4.5171 7.2879 -4.5812 H 1 <0> 0.0553 35 H12 -4.2044 8.9639 -4.0697 H 1 <0> 0.0609 36 H13 0.1044 6.6513 -2.9742 H 1 <0> 0.3753 37 H14 0.9684 1.6378 -2.5212 H 1 <0> 0.0696 38 H15 0.1230 0.0720 -2.4760 H 1 <0> 0.0630 39 H16 -0.3458 1.2789 -4.4833 H 1 <0> 0.3839 40 H17 1.8569 1.2997 0.7564 H 1 <0> 0.3842 41 H18 -0.4030 1.4532 3.2604 H 1 <0> 0.3860 42 H19 0.5251 4.6269 1.2185 H 1 <0> 0.3838 43 H20 -2.1553 8.6147 -0.1916 H 1 <0> 0.3722 44 H21 -5.4646 6.8614 -2.8964 H 1 <0> 0.3830 45 H22 -3.3635 8.5311 -6.2632 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 15 1 22 15 16 1 23 15 25 1 24 15 17 1 25 17 18 1 26 17 19 1 27 17 30 1 28 19 20 1 29 19 21 1 30 19 29 1 31 21 22 1 32 21 23 1 33 21 28 1 34 23 24 1 35 23 25 1 36 23 26 1 37 26 27 1 38 26 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC04095712 39 43 0 0 0 SMALL USER_CHARGES hydroxy-methyl-BLAHone @ATOM 1 C1 -2.0261 0.9933 -1.3372 C.3 1 <0> -0.0485 2 C2 -0.6917 2.9938 -1.0810 C.3 1 <0> -0.0050 3 C3 0.7349 3.5628 -1.0659 C.3 1 <0> -0.1245 4 C4 1.4912 2.8714 0.0695 C.3 1 <0> -0.0615 5 C5 0.7400 3.0908 1.3588 C.ar 1 <0> -0.1865 6 C6 -0.2500 2.2941 1.8839 C.ar 1 <0> -0.0555 7 C7 -0.7968 2.7249 3.0792 C.ar 1 <0> -0.1103 8 C8 -0.3098 3.8657 3.6974 C.ar 1 <0> -0.0986 9 C9 0.7401 4.6253 3.1856 C.ar 1 <0> 0.1169 10 C10 1.2962 4.2051 1.9729 C.ar 1 <0> 0.0902 11 O1 2.3430 4.6615 1.2456 O.3 1 <0> -0.2604 12 C11 2.8171 3.5566 0.4001 C.3 1 <0> 0.0814 13 H1 3.3005 3.7739 -0.4479 H 1 <0> 0.1523 14 C12 3.5999 2.6787 1.3587 C.2 1 <0> 0.3537 15 O2 4.4106 3.1890 2.1034 O.2 1 <0> -0.3987 16 C13 3.4000 1.2382 1.4041 C.2 1 <0> -0.1873 17 C14 2.4351 0.6356 0.7192 C.2 1 <0> -0.0760 18 C15 1.5235 1.3821 -0.1864 C.3 1 <0> -0.0627 19 H2 1.8951 1.2474 -1.2022 H 1 <0> 0.1167 20 C16 0.0887 0.8648 -0.1611 C.3 1 <0> 0.0567 21 H3 0.1111 -0.2017 -0.3853 H 1 <0> 0.1465 22 C17 -0.6293 1.0517 1.1650 C.3 1 <0> -0.0923 23 O3 1.2035 5.7260 3.8361 O.3 1 <0> -0.4796 24 H4 -2.5929 1.2567 -0.4443 H 1 <0> 0.1270 25 H5 -2.5169 1.4118 -2.2159 H 1 <0> 0.1270 26 H6 -1.9780 -0.0917 -1.4302 H 1 <0> 0.1261 27 H7 -1.1903 3.2495 -0.1461 H 1 <0> 0.1356 28 H8 -1.2439 3.4307 -1.9130 H 1 <0> 0.1354 29 H9 0.7031 4.6379 -0.8892 H 1 <0> 0.1239 30 H10 1.2258 3.3572 -2.0171 H 1 <0> 0.1037 31 H11 -1.6054 2.1704 3.5323 H 1 <0> 0.1411 32 H12 -0.7677 4.1823 4.6229 H 1 <0> 0.1449 33 H13 4.0588 0.6389 2.0150 H 1 <0> 0.1525 34 H14 2.3083 -0.4318 0.8241 H 1 <0> 0.1464 35 H15 -1.7037 1.0668 0.9820 H 1 <0> 0.1072 36 H16 -0.3989 0.2037 1.8100 H 1 <0> 0.1264 37 H17 1.9156 5.5414 4.4636 H 1 <0> 0.4017 38 N1 -0.6528 1.5225 -1.2690 N.4 1 <0> -0.3968 39 H18 -0.1730 1.3164 -2.1530 H 1 <0> 0.4311 @BOND 1 1 24 1 2 1 25 1 3 1 26 1 4 1 38 1 5 2 3 1 6 2 27 1 7 2 28 1 8 2 38 1 9 3 4 1 10 3 29 1 11 3 30 1 12 4 12 1 13 4 18 1 14 4 5 1 15 5 10 ar 16 5 6 ar 17 6 22 1 18 6 7 ar 19 7 8 ar 20 7 31 1 21 8 9 ar 22 8 32 1 23 9 10 ar 24 9 23 1 25 10 11 1 26 11 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 2 32 16 33 1 33 17 18 1 34 17 34 1 35 18 19 1 36 18 20 1 37 20 21 1 38 20 22 1 39 20 38 1 40 22 35 1 41 22 36 1 42 23 37 1 43 38 39 1 @MOLECULE ZINC00004253 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3155 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2086 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5343 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6618 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5420 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6156 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5059 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8142 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2982 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1113 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1866 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0799 13 H2 5.4278 3.3043 2.4249 H 1 <0> 0.0841 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0913 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.1003 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3648 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.0811 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.5641 19 O4 6.6295 2.7337 0.8286 O.3 1 <0> -0.5550 20 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1562 21 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1814 22 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4158 23 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4135 24 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0900 25 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1118 26 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0567 27 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0683 28 H12 3.5235 7.1386 1.1716 H 1 <0> 0.3851 29 H13 7.1048 2.0166 1.2701 H 1 <0> 0.3909 @BOND 1 1 7 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 22 1 13 8 23 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 19 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @MOLECULE ZINC12495073 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0756 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2842 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1889 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5235 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6880 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.4951 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6591 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4296 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5609 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5317 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2906 12 H2 -3.2193 -2.1584 0.1071 H 1 <0> 0.1171 13 C7 -2.4992 -3.6565 -1.3014 C.3 1 <0> -0.1872 14 C8 -3.1605 -4.9757 -0.8435 C.3 1 <0> 0.0815 15 H3 -2.5046 -5.8223 -1.0463 H 1 <0> 0.0873 16 C9 -3.3514 -4.7913 0.6783 C.3 1 <0> 0.0876 17 H4 -4.3537 -4.4206 0.8929 H 1 <0> 0.0982 18 O3 -2.3620 -3.8096 1.0602 O.3 1 <0> -0.3320 19 C10 -3.1055 -6.1124 1.4099 C.3 1 <0> 0.1422 20 O4 -3.3996 -5.9498 2.7988 O.3 1 <0> -0.7614 21 P1 -3.2516 -7.1409 3.8718 P.3 1 <0> 2.2908 22 O5 -4.0803 -8.3590 3.4066 O.2 1 <0> -1.1053 23 O6 -1.7651 -7.5446 3.9913 O.3 1 <0> -1.1168 24 O7 -3.7891 -6.6419 5.3051 O.3 1 <0> -1.0979 25 P2 -4.1964 -7.3925 6.6699 P.3 1 <0> 2.3456 26 O8 -4.9636 -8.6909 6.3345 O.2 1 <0> -1.1161 27 O9 -2.9196 -7.7401 7.4673 O.3 1 <0> -1.1403 28 O10 -5.1348 -6.4277 7.5535 O.3 1 <0> -1.1052 29 P3 -6.0992 -6.6606 8.8215 P.3 1 <0> 2.2217 30 O11 -6.8774 -8.0088 8.6451 O.2 1 <0> -1.1975 31 O12 -5.2376 -6.7221 10.1285 O.3 1 <0> -1.2118 32 O13 -7.1210 -5.4775 8.9248 O.3 1 <0> -1.2134 33 O14 -4.4217 -5.1546 -1.4911 O.3 1 <0> -0.5482 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0757 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0635 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0682 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1777 38 H9 -3.1353 -3.1397 -2.0199 H 1 <0> 0.0914 39 H10 -1.5163 -3.8510 -1.7306 H 1 <0> 0.0907 40 H11 -3.7492 -6.8855 0.9903 H 1 <0> 0.0732 41 H12 -2.0621 -6.4046 1.2913 H 1 <0> 0.0588 42 H13 -4.3640 -5.2163 -2.4544 H 1 <0> 0.3732 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 33 42 1 @MOLECULE ZINC01570971 28 27 0 0 0 SMALL USER_CHARGES (2S)-2-aminooctanoic acid @ATOM 1 C1 -1.4717 4.0424 2.5364 C.3 1 <0> -0.1547 2 C2 -0.7556 3.5490 1.2776 C.3 1 <0> -0.1274 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1206 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1227 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1305 6 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1271 7 C7 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0173 8 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1378 9 C8 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4526 10 O1 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6179 11 H2 -2.4943 3.6652 2.5442 H 1 <0> 0.0540 12 H3 -0.9445 3.6814 3.4195 H 1 <0> 0.0528 13 H4 -1.4865 5.1323 2.5424 H 1 <0> 0.0552 14 H5 0.2670 3.9263 1.2699 H 1 <0> 0.0613 15 H6 -1.2827 3.9101 0.3946 H 1 <0> 0.0629 16 H7 -1.7574 1.6419 1.2770 H 1 <0> 0.0629 17 H8 -0.2076 1.6581 2.1523 H 1 <0> 0.0598 18 H9 1.0039 1.9031 0.0027 H 1 <0> 0.0657 19 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0705 20 H11 0.5293 -0.3651 0.8851 H 1 <0> 0.0538 21 H12 -1.0205 -0.3814 0.0098 H 1 <0> 0.0751 22 H13 0.1910 -0.1364 -2.1398 H 1 <0> 0.1114 23 H14 1.7408 -0.1202 -1.2645 H 1 <0> 0.0823 24 H15 2.4995 -2.1754 -0.2083 H 1 <0> 0.4339 25 H16 1.1369 -2.2532 0.7420 H 1 <0> 0.4184 26 O2 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.7024 27 N1 1.5493 -2.5371 -0.1451 N.4 1 <0> -0.6259 28 H17 1.5777 -3.5626 -0.1884 H 1 <0> 0.4361 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 1 21 7 9 1 22 7 27 1 23 9 10 2 24 9 26 1 25 24 27 1 26 25 27 1 27 27 28 1 @MOLECULE ZINC04095722 16 16 0 0 0 SMALL USER_CHARGES tetrahydrofuran-2,3,4-triol @ATOM 1 C1 -2.1442 1.4320 -0.7715 C.3 1 <0> 0.0196 2 C2 -2.2180 1.8394 0.7168 C.3 1 <0> 0.0782 3 H1 -2.4960 2.8891 0.8121 H 1 <0> 0.0869 4 C3 -0.7810 1.6064 1.2430 C.3 1 <0> 0.0895 5 H2 -0.3467 2.5415 1.5967 H 1 <0> 0.0905 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2173 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0813 8 O1 -0.7528 1.5848 -1.1273 O.3 1 <0> -0.3895 9 O2 1.3203 1.6005 -0.0020 O.3 1 <0> -0.5458 10 O3 -0.7791 0.6269 2.2834 O.3 1 <0> -0.5318 11 O4 -3.1481 1.0109 1.4172 O.3 1 <0> -0.5351 12 H4 -2.7654 2.0922 -1.3769 H 1 <0> 0.1052 13 H5 -2.4563 0.3953 -0.8971 H 1 <0> 0.0782 14 H6 1.8424 1.3255 -0.7680 H 1 <0> 0.3933 15 H7 0.1031 0.3980 2.6065 H 1 <0> 0.3822 16 H8 -4.0552 1.0725 1.0879 H 1 <0> 0.3801 @BOND 1 1 8 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 14 1 15 10 15 1 16 11 16 1 @MOLECULE ZINC01529294 32 31 0 0 0 SMALL USER_CHARGES 2-amino-4-(3-amino-3-carboxy-propyl)disulfanyl-butanoic acid @ATOM 1 C1 -2.1047 7.8341 -3.5756 C.3 1 <0> -0.1253 2 C2 -2.2926 6.5594 -2.7506 C.3 1 <0> -0.1301 3 S1 -1.2952 5.2236 -3.4659 S.3 1 <0> -0.1052 4 S2 0.6368 5.7743 -3.0580 S.3 1 <0> -0.1051 5 C3 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1302 6 C4 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1253 7 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.0140 8 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1389 9 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4540 10 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6126 11 C7 -2.9460 8.9607 -2.9723 C.3 1 <0> -0.0140 12 H2 -2.6892 9.0823 -1.9199 H 1 <0> 0.1389 13 C8 -2.6674 10.2455 -3.7090 C.2 1 <0> 0.4540 14 O2 -3.4344 10.6336 -4.5580 O.co2 1 <0> -0.6125 15 H3 -1.0532 8.1210 -3.5666 H 1 <0> 0.1197 16 H4 -2.4231 7.6527 -4.6022 H 1 <0> 0.0978 17 H5 -3.3441 6.2724 -2.7596 H 1 <0> 0.1095 18 H6 -1.9742 6.7407 -1.7240 H 1 <0> 0.1010 19 H7 0.1116 5.4665 -0.7286 H 1 <0> 0.1010 20 H8 1.8686 5.5461 -1.0019 H 1 <0> 0.1095 21 H9 1.8055 3.3043 -2.0598 H 1 <0> 0.0978 22 H10 0.0485 3.2247 -1.7864 H 1 <0> 0.1196 23 H11 3.2870 3.1816 -0.1348 H 1 <0> 0.4366 24 H12 2.6024 4.5358 0.5458 H 1 <0> 0.4176 25 H13 -4.6343 8.5082 -4.0600 H 1 <0> 0.4366 26 H14 -4.5965 7.8034 -2.5541 H 1 <0> 0.4176 27 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6994 28 N1 2.5594 3.5194 0.4930 N.4 1 <0> -0.6273 29 H15 2.7168 3.1284 1.4293 H 1 <0> 0.4389 30 O4 -1.5671 10.9587 -3.4219 O.co2 1 <0> -0.6995 31 N2 -4.3815 8.6470 -3.0830 N.4 1 <0> -0.6273 32 H16 -4.9280 9.4289 -2.7034 H 1 <0> 0.4389 @BOND 1 1 2 1 2 1 11 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 19 1 12 5 20 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 1 17 7 9 1 18 7 28 1 19 9 10 2 20 9 27 1 21 11 12 1 22 11 13 1 23 11 31 1 24 13 14 2 25 13 30 1 26 23 28 1 27 24 28 1 28 25 31 1 29 26 31 1 30 28 29 1 31 31 32 1 @MOLECULE ZINC24714660 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0732 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0692 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0593 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0648 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1834 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0699 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1691 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0558 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0870 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0766 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1478 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0572 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7481 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1433 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1886 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1926 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1869 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5460 19 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7192 20 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1535 21 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2067 22 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.1867 23 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1861 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7291 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2208 26 O11 -2.2484 -0.4479 4.1087 O.2 1 <0> -1.1278 27 O12 -0.1283 -0.2522 5.4623 O.3 1 <0> -1.0924 28 O13 -2.0613 1.3935 5.9008 O.3 1 <0> -0.8926 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5363 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5268 31 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3608 32 H8 -2.4586 0.8573 6.6006 H 1 <0> 0.3894 33 H9 -2.5986 1.3670 0.5184 H 1 <0> 0.3451 34 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3396 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 28 32 1 33 29 33 1 34 30 34 1 @MOLECULE ZINC05273791 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.1647 5.4248 1.0194 C.3 1 <0> 0.0913 2 C2 0.1691 3.9316 1.0136 C.3 1 <0> 0.1153 3 H1 0.8109 3.6993 1.8634 H 1 <0> 0.0704 4 C3 0.8947 3.5758 -0.2866 C.3 1 <0> 0.0921 5 H2 1.8374 4.1204 -0.3385 H 1 <0> 0.0635 6 C4 1.1717 2.0695 -0.3118 C.3 1 <0> 0.0801 7 H3 1.8369 1.8073 0.5110 H 1 <0> 0.0734 8 C5 -0.1529 1.3153 -0.1601 C.3 1 <0> 0.0653 9 H4 0.0407 0.2433 -0.1214 H 1 <0> 0.0531 10 C6 -0.8380 1.7584 1.1353 C.3 1 <0> 0.2142 11 H5 -0.2094 1.4975 1.9867 H 1 <0> 0.0833 12 O1 -1.0384 3.1731 1.1067 O.3 1 <0> -0.3221 13 O2 -2.1008 1.1006 1.2556 O.3 1 <0> -0.3299 14 C7 -2.7696 1.3484 2.4939 C.3 1 <0> 0.2689 15 C8 -4.1944 0.7631 2.4462 C.3 1 <0> 0.1041 16 H6 -4.3254 0.0139 3.2270 H 1 <0> 0.0822 17 C9 -5.1125 1.9867 2.7043 C.3 1 <0> 0.0407 18 H7 -5.9362 1.7211 3.3670 H 1 <0> 0.0767 19 C10 -4.1439 2.9793 3.3963 C.3 1 <0> 0.0442 20 H8 -4.0445 2.7431 4.4557 H 1 <0> 0.0751 21 O3 -2.8930 2.7644 2.7079 O.3 1 <0> -0.2918 22 C11 -4.6207 4.4211 3.2098 C.3 1 <0> 0.1426 23 O4 -3.7173 5.3106 3.8691 O.3 1 <0> -0.7402 24 P1 -3.9110 6.9089 3.8788 P.3 1 <0> 2.1439 25 O5 -4.0173 7.4014 2.4873 O.2 1 <0> -1.1660 26 O6 -5.6035 2.5261 1.4755 O.3 1 <0> -0.5387 27 O7 -4.4607 0.1992 1.1605 O.3 1 <0> -0.5195 28 C12 -1.9851 0.7147 3.6445 C.3 1 <0> 0.0438 29 O8 -0.7268 1.3772 3.7848 O.3 1 <0> -0.5404 30 O9 -0.9992 1.6078 -1.2737 O.3 1 <0> -0.5262 31 O10 1.7842 1.7150 -1.5532 O.3 1 <0> -0.5524 32 O11 0.0767 3.9296 -1.4036 O.3 1 <0> -0.5190 33 O12 -0.7367 5.7801 2.2799 O.3 1 <0> -0.5416 34 H9 0.7462 6.0013 0.8584 H 1 <0> 0.0402 35 H10 -0.8771 5.6410 0.2233 H 1 <0> 0.0582 36 H11 -4.6531 4.6584 2.1465 H 1 <0> 0.0488 37 H12 -5.6171 4.5324 3.6375 H 1 <0> 0.0385 38 H13 -6.1091 3.3438 1.5791 H 1 <0> 0.3881 39 H14 -5.3444 -0.1839 1.0744 H 1 <0> 0.3732 40 H15 -2.5531 0.8140 4.5696 H 1 <0> 0.0596 41 H16 -1.8181 -0.3413 3.4323 H 1 <0> 0.0551 42 H17 -0.1750 1.0267 4.4974 H 1 <0> 0.3692 43 H18 -1.8579 1.1642 -1.2423 H 1 <0> 0.3802 44 H19 1.9819 0.7723 -1.6393 H 1 <0> 0.3761 45 H20 0.4739 3.7273 -2.2618 H 1 <0> 0.3704 46 H21 -0.9735 6.7147 2.3549 H 1 <0> 0.3972 47 O13 -5.2544 7.2817 4.6841 O.3 1 <0> -1.2117 48 O14 -2.6459 7.5985 4.5971 O.3 1 <0> -1.1796 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 28 1 24 15 16 1 25 15 17 1 26 15 27 1 27 17 18 1 28 17 19 1 29 17 26 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 36 1 35 22 37 1 36 23 24 1 37 24 25 2 38 24 47 1 39 24 48 1 40 26 38 1 41 27 39 1 42 28 29 1 43 28 40 1 44 28 41 1 45 29 42 1 46 30 43 1 47 31 44 1 48 32 45 1 49 33 46 1 @MOLECULE ZINC05273792 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.2413 4.5974 0.4677 C.3 1 <0> 0.0888 2 C2 0.0686 3.1291 0.7659 C.3 1 <0> 0.1078 3 H1 -0.8630 2.5854 0.9224 H 1 <0> 0.0962 4 C3 0.8248 2.5167 -0.4159 C.3 1 <0> 0.0885 5 H2 1.7369 3.0848 -0.5986 H 1 <0> 0.0689 6 C4 1.1838 1.0647 -0.0852 C.3 1 <0> 0.0896 7 H3 1.7697 0.6393 -0.9000 H 1 <0> 0.0522 8 C5 2.0042 1.0351 1.2081 C.3 1 <0> 0.0530 9 H4 2.9401 1.5734 1.0582 H 1 <0> 0.0772 10 C6 1.2024 1.7048 2.3272 C.3 1 <0> 0.2012 11 H5 1.7985 1.7248 3.2396 H 1 <0> 0.1316 12 O1 0.8749 3.0415 1.9425 O.3 1 <0> -0.3381 13 O2 0.0004 0.9676 2.5594 O.3 1 <0> -0.3230 14 C7 -0.6391 1.2744 3.8000 C.3 1 <0> 0.2623 15 C8 -2.0087 0.5717 3.8713 C.3 1 <0> 0.1058 16 H6 -2.0442 -0.1093 4.7217 H 1 <0> 0.0767 17 C9 -3.0185 1.7341 4.0603 C.3 1 <0> 0.0408 18 H7 -3.7896 1.4643 4.7819 H 1 <0> 0.0728 19 C10 -2.1134 2.8637 4.6143 C.3 1 <0> 0.0466 20 H8 -1.9532 2.7369 5.6850 H 1 <0> 0.0708 21 O3 -0.8761 2.6892 3.8909 O.3 1 <0> -0.2996 22 C11 -2.7199 4.2374 4.3209 C.3 1 <0> 0.1439 23 O4 -1.8720 5.2563 4.8548 O.3 1 <0> -0.7452 24 P1 -2.2027 6.8270 4.7294 P.3 1 <0> 2.1488 25 O5 -2.4047 7.1765 3.3055 O.2 1 <0> -1.1597 26 O6 -3.6019 2.1139 2.8123 O.3 1 <0> -0.5354 27 O7 -2.2746 -0.1303 2.6553 O.3 1 <0> -0.5091 28 C12 0.2410 0.8183 4.9654 C.3 1 <0> 0.0422 29 O8 1.4221 1.6213 5.0131 O.3 1 <0> -0.5419 30 O9 2.2832 -0.3200 1.5656 O.3 1 <0> -0.5549 31 O10 -0.0133 0.3044 0.0906 O.3 1 <0> -0.5152 32 O11 -0.0018 2.5506 -1.5810 O.3 1 <0> -0.5383 33 O12 -1.0469 5.1369 1.5175 O.3 1 <0> -0.5329 34 H9 0.6904 5.1588 0.3995 H 1 <0> 0.0300 35 H10 -0.7795 4.6704 -0.4774 H 1 <0> 0.0488 36 H11 -2.8136 4.3705 3.2432 H 1 <0> 0.0612 37 H12 -3.7049 4.3057 4.7825 H 1 <0> 0.0329 38 H13 -4.1721 2.8931 2.8656 H 1 <0> 0.3860 39 H14 -3.1245 -0.5914 2.6452 H 1 <0> 0.3685 40 H15 -0.3094 0.9259 5.9001 H 1 <0> 0.0565 41 H16 0.5175 -0.2266 4.8247 H 1 <0> 0.0564 42 H17 2.0280 1.3875 5.7296 H 1 <0> 0.3699 43 H18 2.8008 -0.4141 2.3770 H 1 <0> 0.3791 44 H19 0.1396 -0.6265 0.3028 H 1 <0> 0.3737 45 H20 0.4130 2.1732 -2.3688 H 1 <0> 0.3690 46 H21 -1.2823 6.0667 1.3943 H 1 <0> 0.3968 47 O13 -3.5412 7.1615 5.5592 O.3 1 <0> -1.2129 48 O14 -0.9751 7.6829 5.3232 O.3 1 <0> -1.1881 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 28 1 24 15 16 1 25 15 17 1 26 15 27 1 27 17 18 1 28 17 19 1 29 17 26 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 36 1 35 22 37 1 36 23 24 1 37 24 25 2 38 24 47 1 39 24 48 1 40 26 38 1 41 27 39 1 42 28 29 1 43 28 40 1 44 28 41 1 45 29 42 1 46 30 43 1 47 31 44 1 48 32 45 1 49 33 46 1 @MOLECULE ZINC05273793 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -6.1101 -1.5014 -1.2975 C.3 1 <0> 0.0932 2 C2 -5.5164 -0.7511 -0.1035 C.3 1 <0> 0.1185 3 H1 -5.5439 -1.3913 0.7782 H 1 <0> 0.0673 4 C3 -6.3333 0.5165 0.1603 C.3 1 <0> 0.0900 5 H2 -6.3399 1.1385 -0.7348 H 1 <0> 0.0828 6 C4 -5.6977 1.2924 1.3181 C.3 1 <0> 0.0851 7 H3 -5.7357 0.6895 2.2254 H 1 <0> 0.0766 8 C5 -4.2387 1.6030 0.9700 C.3 1 <0> 0.0595 9 H4 -3.7621 2.1072 1.8107 H 1 <0> 0.0621 10 C6 -3.5027 0.2934 0.6749 C.3 1 <0> 0.2119 11 H5 -3.5037 -0.3331 1.5669 H 1 <0> 0.0879 12 O1 -4.1630 -0.3932 -0.3904 O.3 1 <0> -0.3251 13 O2 -2.1552 0.5792 0.2947 O.3 1 <0> -0.3301 14 C7 -1.3524 -0.5835 0.0811 C.3 1 <0> 0.2694 15 C8 0.0306 -0.1731 -0.4605 C.3 1 <0> 0.1042 16 H6 0.8182 -0.4965 0.2201 H 1 <0> 0.0828 17 C9 0.1430 -0.9143 -1.8150 C.3 1 <0> 0.0404 18 H7 1.1454 -1.3187 -1.9551 H 1 <0> 0.0772 19 C10 -0.8948 -2.0535 -1.6487 C.3 1 <0> 0.0447 20 H8 -0.4682 -2.8818 -1.0830 H 1 <0> 0.0751 21 O3 -1.9647 -1.4289 -0.9072 O.3 1 <0> -0.2915 22 C11 -1.3942 -2.5352 -3.0124 C.3 1 <0> 0.1431 23 O4 -2.3372 -3.5929 -2.8279 O.3 1 <0> -0.7407 24 P1 -3.0682 -4.3395 -4.0527 P.3 1 <0> 2.1422 25 O5 -2.0494 -4.8671 -4.9876 O.2 1 <0> -1.1757 26 O6 -0.2138 -0.0536 -2.8984 O.3 1 <0> -0.5373 27 O7 0.0911 1.2410 -0.6576 O.3 1 <0> -0.5203 28 C12 -1.1899 -1.3516 1.3943 C.3 1 <0> 0.0431 29 O8 -2.4568 -1.8728 1.8012 O.3 1 <0> -0.5389 30 O9 -4.1919 2.4471 -0.1820 O.3 1 <0> -0.5421 31 O10 -6.4101 2.5137 1.5255 O.3 1 <0> -0.5521 32 O11 -7.6737 0.1595 0.5037 O.3 1 <0> -0.5543 33 O12 -5.4210 -2.7411 -1.4715 O.3 1 <0> -0.5434 34 H9 -7.1671 -1.6956 -1.1155 H 1 <0> 0.0541 35 H10 -6.0016 -0.8960 -2.1974 H 1 <0> 0.0483 36 H11 -1.8735 -1.7084 -3.5366 H 1 <0> 0.0478 37 H12 -0.5513 -2.8984 -3.6004 H 1 <0> 0.0393 38 H13 -0.1591 -0.4727 -3.7682 H 1 <0> 0.3871 39 H14 0.9402 1.5547 -0.9978 H 1 <0> 0.3735 40 H15 -0.4884 -2.1733 1.2501 H 1 <0> 0.0600 41 H16 -0.8094 -0.6797 2.1636 H 1 <0> 0.0552 42 H17 -2.4290 -2.3728 2.6284 H 1 <0> 0.3698 43 H18 -3.2964 2.6806 -0.4624 H 1 <0> 0.3874 44 H19 -6.0563 3.0586 2.2417 H 1 <0> 0.3761 45 H20 -8.2471 0.9158 0.6885 H 1 <0> 0.3796 46 H21 -5.7455 -3.2708 -2.2125 H 1 <0> 0.3968 47 O13 -3.9576 -5.5559 -3.4859 O.3 1 <0> -1.1811 48 O14 -4.0182 -3.2957 -4.8274 O.3 1 <0> -1.1994 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 28 1 24 15 16 1 25 15 17 1 26 15 27 1 27 17 18 1 28 17 19 1 29 17 26 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 36 1 35 22 37 1 36 23 24 1 37 24 25 2 38 24 47 1 39 24 48 1 40 26 38 1 41 27 39 1 42 28 29 1 43 28 40 1 44 28 41 1 45 29 42 1 46 30 43 1 47 31 44 1 48 32 45 1 49 33 46 1 @MOLECULE ZINC05273794 48 49 0 0 0 SMALL USER_CHARGES [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 -0.5836 0.1653 0.5856 C.3 1 <0> 0.0878 2 C2 -1.1475 1.0459 1.7025 C.3 1 <0> 0.1125 3 H1 -2.2306 0.9307 1.7444 H 1 <0> 0.0984 4 C3 -0.5371 0.6252 3.0419 C.3 1 <0> 0.0828 5 H2 -0.8202 -0.4037 3.2640 H 1 <0> 0.0737 6 C4 -1.0603 1.5496 4.1455 C.3 1 <0> 0.0929 7 H3 -0.5879 1.2902 5.0929 H 1 <0> 0.0519 8 C5 -0.7244 2.9996 3.7835 C.3 1 <0> 0.0566 9 H4 0.3577 3.1239 3.7438 H 1 <0> 0.0818 10 C6 -1.3276 3.3287 2.4154 C.3 1 <0> 0.2055 11 H5 -1.0556 4.3458 2.1334 H 1 <0> 0.1284 12 O1 -0.8233 2.4130 1.4412 O.3 1 <0> -0.3330 13 O2 -2.7507 3.2170 2.4827 O.3 1 <0> -0.3275 14 C7 -3.4350 3.8458 1.3972 C.3 1 <0> 0.2625 15 C8 -4.9319 3.4821 1.4404 C.3 1 <0> 0.1059 16 H6 -5.5400 4.3808 1.5440 H 1 <0> 0.0763 17 C9 -5.1970 2.8030 0.0748 C.3 1 <0> 0.0410 18 H7 -6.1528 3.1232 -0.3399 H 1 <0> 0.0731 19 C10 -4.0180 3.3282 -0.7834 C.3 1 <0> 0.0462 20 H8 -4.2322 4.3269 -1.1640 H 1 <0> 0.0711 21 O3 -2.9143 3.3646 0.1468 O.3 1 <0> -0.3000 22 C11 -3.7200 2.3668 -1.9356 C.3 1 <0> 0.1434 23 O4 -2.6390 2.8799 -2.7168 O.3 1 <0> -0.7453 24 P1 -2.0578 2.1234 -4.0137 P.3 1 <0> 2.1488 25 O5 -1.6698 0.7430 -3.6470 O.2 1 <0> -1.1598 26 O6 -5.1466 1.3798 0.1939 O.3 1 <0> -0.5365 27 O7 -5.1949 2.5726 2.5108 O.3 1 <0> -0.5098 28 C12 -3.2625 5.3636 1.4830 C.3 1 <0> 0.0432 29 O8 -1.8949 5.7018 1.2433 O.3 1 <0> -0.5421 30 O9 -1.2700 3.8769 4.7708 O.3 1 <0> -0.5594 31 O10 -2.4769 1.4017 4.2613 O.3 1 <0> -0.5253 32 O11 0.8867 0.7237 2.9698 O.3 1 <0> -0.5405 33 O12 -1.2384 0.4793 -0.6451 O.3 1 <0> -0.5345 34 H9 -0.7523 -0.8835 0.8296 H 1 <0> 0.0351 35 H10 0.4864 0.3473 0.4846 H 1 <0> 0.0443 36 H11 -3.4466 1.3913 -1.5334 H 1 <0> 0.0618 37 H12 -4.6057 2.2659 -2.5630 H 1 <0> 0.0325 38 H13 -5.2179 0.9118 -0.6493 H 1 <0> 0.3861 39 H14 -6.1226 2.3098 2.5846 H 1 <0> 0.3683 40 H15 -3.8922 5.8438 0.7340 H 1 <0> 0.0558 41 H16 -3.5529 5.7067 2.4760 H 1 <0> 0.0560 42 H17 -1.7117 6.6505 1.2822 H 1 <0> 0.3698 43 H18 -1.0950 4.8134 4.6047 H 1 <0> 0.3785 44 H19 -2.8761 1.9592 4.9432 H 1 <0> 0.3798 45 H20 1.3402 0.4717 3.7858 H 1 <0> 0.3660 46 H21 -0.9301 -0.0422 -1.3989 H 1 <0> 0.3968 47 O13 -3.1882 2.0767 -5.1592 O.3 1 <0> -1.2130 48 O14 -0.7685 2.9151 -4.5640 O.3 1 <0> -1.1879 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 21 1 22 14 15 1 23 14 28 1 24 15 16 1 25 15 17 1 26 15 27 1 27 17 18 1 28 17 19 1 29 17 26 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 36 1 35 22 37 1 36 23 24 1 37 24 25 2 38 24 47 1 39 24 48 1 40 26 38 1 41 27 39 1 42 28 29 1 43 28 40 1 44 28 41 1 45 29 42 1 46 30 43 1 47 31 44 1 48 32 45 1 49 33 46 1 @MOLECULE ZINC34943430 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7423 -2.5331 3.6943 C.3 1 <0> -0.4910 2 S1 1.0405 -2.5810 2.0223 S.o 1 <0> 1.2399 3 O1 1.7790 -3.4962 1.2247 O.2 1 <0> -0.8534 4 C2 -0.6410 -3.2149 2.2701 C.3 1 <0> -0.4449 5 C3 -1.3555 -3.3067 0.9203 C.3 1 <0> -0.0997 6 C4 -2.7737 -3.8414 1.1293 C.3 1 <0> -0.1072 7 C5 -3.4882 -3.9332 -0.2205 C.3 1 <0> -0.0925 8 C6 -4.9037 -4.4050 -0.0086 C.2 1 <0> 0.1090 9 N1 -5.8826 -3.5630 -0.0753 N.2 1 <0> -0.2180 10 O2 -5.6182 -2.1809 -0.2335 O.3 1 <0> -0.6593 11 S2 -6.8681 -1.3147 -0.2958 S.o2 1 <0> 2.7755 12 O3 -6.4579 -0.0177 -0.8110 O.2 1 <0> -1.0733 13 O4 -7.8016 -1.9836 -1.1887 O.2 1 <0> -1.0582 14 O5 -7.3856 -1.2217 1.0606 O.3 1 <0> -1.0928 15 S3 -5.2246 -6.1041 0.3301 S.3 1 <0> 0.0038 16 C7 -7.0284 -6.1837 0.5050 C.3 1 <0> 0.0592 17 H1 -7.3610 -5.4096 1.1965 H 1 <0> 0.0969 18 C8 -7.4286 -7.5585 1.0467 C.3 1 <0> 0.0705 19 H2 -6.9987 -7.6984 2.0385 H 1 <0> 0.0740 20 C9 -8.9557 -7.6392 1.1347 C.3 1 <0> 0.0817 21 H3 -9.3200 -6.8949 1.8428 H 1 <0> 0.0825 22 C10 -9.5511 -7.3639 -0.2496 C.3 1 <0> 0.0946 23 H4 -10.6392 -7.3647 -0.1848 H 1 <0> 0.0707 24 C11 -9.0689 -5.9966 -0.7412 C.3 1 <0> 0.1005 25 H5 -9.4284 -5.2200 -0.0661 H 1 <0> 0.0853 26 O6 -7.6403 -5.9787 -0.7700 O.3 1 <0> -0.3172 27 C12 -9.6111 -5.7402 -2.1488 C.3 1 <0> 0.0905 28 O7 -9.2588 -4.4182 -2.5614 O.3 1 <0> -0.5316 29 O8 -9.1263 -8.3780 -1.1624 O.3 1 <0> -0.5278 30 O9 -9.3411 -8.9439 1.5719 O.3 1 <0> -0.5499 31 O10 -6.9452 -8.5770 0.1687 O.3 1 <0> -0.5192 32 H6 2.7654 -2.1601 3.6484 H 1 <0> 0.1043 33 H7 1.1427 -1.8731 4.3213 H 1 <0> 0.1121 34 H8 1.7403 -3.5374 4.1181 H 1 <0> 0.0770 35 H9 -0.5929 -4.2049 2.7237 H 1 <0> 0.0842 36 H10 -1.1904 -2.5406 2.9269 H 1 <0> 0.1196 37 H11 -1.4036 -2.3168 0.4666 H 1 <0> 0.0807 38 H12 -0.8061 -3.9811 0.2634 H 1 <0> 0.0698 39 H13 -2.7256 -4.8314 1.5829 H 1 <0> 0.0687 40 H14 -3.3232 -3.1671 1.7861 H 1 <0> 0.0742 41 H15 -3.4996 -2.9510 -0.6931 H 1 <0> 0.1055 42 H16 -2.9622 -4.6394 -0.8628 H 1 <0> 0.0899 43 H17 -9.1809 -6.4637 -2.8412 H 1 <0> 0.0585 44 H18 -10.6963 -5.8424 -2.1443 H 1 <0> 0.0522 45 H19 -9.5709 -4.1863 -3.4468 H 1 <0> 0.3721 46 H20 -9.3944 -9.2720 -0.9096 H 1 <0> 0.3777 47 H21 -8.9927 -9.1864 2.4407 H 1 <0> 0.3824 48 H22 -5.9840 -8.5813 0.0628 H 1 <0> 0.3725 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 35 1 9 4 36 1 10 5 6 1 11 5 37 1 12 5 38 1 13 6 7 1 14 6 39 1 15 6 40 1 16 7 8 1 17 7 41 1 18 7 42 1 19 8 9 2 20 8 15 1 21 9 10 1 22 10 11 1 23 11 12 2 24 11 13 2 25 11 14 1 26 15 16 1 27 16 17 1 28 16 26 1 29 16 18 1 30 18 19 1 31 18 20 1 32 18 31 1 33 20 21 1 34 20 22 1 35 20 30 1 36 22 23 1 37 22 24 1 38 22 29 1 39 24 25 1 40 24 26 1 41 24 27 1 42 27 28 1 43 27 43 1 44 27 44 1 45 28 45 1 46 29 46 1 47 30 47 1 48 31 48 1 @MOLECULE ZINC34633903 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3553 0.0095 C.2 1 <0> 0.0210 2 C2 1.2998 1.7662 -0.0009 C.2 1 <0> 0.0971 3 N1 2.0720 0.6483 -0.0142 N.pl3 1 <0> -0.4781 4 C3 1.3016 -0.4002 -0.0125 C.cat 1 <0> 0.2804 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5066 6 H1 -0.7735 -0.5867 0.0066 H 1 <0> 0.4623 7 C4 1.7774 3.1520 0.0013 C.2 1 <0> -0.1379 8 C5 3.1081 3.4104 -0.0099 C.2 1 <0> -0.0989 9 C6 3.5677 4.7440 -0.0079 C.2 1 <0> 0.4878 10 O1 2.7638 5.6692 0.0041 O.co2 1 <0> -0.6734 11 O2 4.7708 4.9776 -0.0180 O.co2 1 <0> -0.6748 12 H2 -0.8906 1.9892 0.0252 H 1 <0> 0.2288 13 H3 1.6419 -1.4252 -0.0218 H 1 <0> 0.2607 14 H4 1.0690 3.9673 0.0118 H 1 <0> 0.1699 15 H5 3.8164 2.5952 -0.0205 H 1 <0> 0.0982 16 H6 3.0419 0.6342 -0.0236 H 1 <0> 0.4636 @BOND 1 1 5 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 2 7 3 16 1 8 4 5 1 9 4 13 1 10 5 6 1 11 7 8 2 12 7 14 1 13 8 9 1 14 8 15 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC34943434 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.0259 -2.5889 -0.3878 C.3 1 <0> -0.4920 2 S1 -2.2263 -2.6133 -0.1605 S.o 1 <0> 1.2387 3 O1 -1.7605 -1.2913 0.0731 O.2 1 <0> -0.8485 4 C2 -1.5908 -3.2057 -1.7529 C.3 1 <0> -0.4465 5 C3 -0.0633 -3.2748 -1.6985 C.3 1 <0> -0.0997 6 C4 0.4727 -3.7744 -3.0416 C.3 1 <0> -0.1072 7 C5 2.0002 -3.8435 -2.9873 C.3 1 <0> -0.0924 8 C6 2.5313 -4.2804 -4.3282 C.2 1 <0> 0.1077 9 N1 3.0652 -3.4139 -5.1256 N.2 1 <0> -0.2182 10 O2 3.0485 -2.0383 -4.7900 O.3 1 <0> -0.6596 11 S2 3.7136 -1.1408 -5.8237 S.o2 1 <0> 2.7755 12 O3 3.9346 0.1473 -5.1850 O.2 1 <0> -1.0733 13 O4 4.9638 -1.7829 -6.1988 O.2 1 <0> -1.0578 14 O5 2.7961 -1.0395 -6.9480 O.3 1 <0> -1.0931 15 S3 2.4248 -5.9721 -4.8093 S.3 1 <0> 0.0061 16 C7 3.1760 -6.0070 -6.4601 C.3 1 <0> 0.0585 17 H1 2.7313 -5.2272 -7.0784 H 1 <0> 0.0964 18 C8 2.9283 -7.3732 -7.1050 C.3 1 <0> 0.0710 19 H2 1.8567 -7.5274 -7.2314 H 1 <0> 0.0744 20 C9 3.6165 -7.4158 -8.4728 C.3 1 <0> 0.0815 21 H3 3.1737 -6.6651 -9.1273 H 1 <0> 0.0823 22 C10 5.1086 -7.1209 -8.2907 C.3 1 <0> 0.0948 23 H4 5.5962 -7.0946 -9.2652 H 1 <0> 0.0705 24 C11 5.2721 -5.7644 -7.6000 C.3 1 <0> 0.1004 25 H5 4.8550 -4.9814 -8.2333 H 1 <0> 0.0850 26 O6 4.5828 -5.7823 -6.3483 O.3 1 <0> -0.3171 27 C12 6.7580 -5.4895 -7.3606 C.3 1 <0> 0.0905 28 O7 6.9188 -4.1754 -6.8229 O.3 1 <0> -0.5317 29 O8 5.7026 -8.1421 -7.4868 O.3 1 <0> -0.5277 30 O9 3.4508 -8.7120 -9.0511 O.3 1 <0> -0.5499 31 O10 3.4630 -8.4004 -6.2678 O.3 1 <0> -0.5190 32 H6 -4.2795 -1.9162 -1.2072 H 1 <0> 0.0783 33 H7 -4.3762 -3.5943 -0.6215 H 1 <0> 0.1108 34 H8 -4.5032 -2.2416 0.5285 H 1 <0> 0.1039 35 H9 -1.9923 -4.1981 -1.9578 H 1 <0> 0.1178 36 H10 -1.8956 -2.5201 -2.5435 H 1 <0> 0.0859 37 H11 0.3382 -2.2824 -1.4936 H 1 <0> 0.0721 38 H12 0.2415 -3.9604 -0.9079 H 1 <0> 0.0781 39 H13 0.0712 -4.7669 -3.2465 H 1 <0> 0.0739 40 H14 0.1679 -3.0888 -3.8322 H 1 <0> 0.0688 41 H15 2.3999 -2.8597 -2.7411 H 1 <0> 0.1029 42 H16 2.3046 -4.5605 -2.2248 H 1 <0> 0.0925 43 H17 7.1540 -6.2212 -6.6564 H 1 <0> 0.0586 44 H18 7.2980 -5.5645 -8.3045 H 1 <0> 0.0521 45 H19 7.8379 -3.9326 -6.6458 H 1 <0> 0.3722 46 H20 5.6316 -9.0300 -7.8632 H 1 <0> 0.3777 47 H21 2.5280 -8.9662 -9.1887 H 1 <0> 0.3824 48 H22 3.0744 -8.4285 -5.3827 H 1 <0> 0.3724 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 35 1 9 4 36 1 10 5 6 1 11 5 37 1 12 5 38 1 13 6 7 1 14 6 39 1 15 6 40 1 16 7 8 1 17 7 41 1 18 7 42 1 19 8 9 2 20 8 15 1 21 9 10 1 22 10 11 1 23 11 12 2 24 11 13 2 25 11 14 1 26 15 16 1 27 16 17 1 28 16 26 1 29 16 18 1 30 18 19 1 31 18 20 1 32 18 31 1 33 20 21 1 34 20 22 1 35 20 30 1 36 22 23 1 37 22 24 1 38 22 29 1 39 24 25 1 40 24 26 1 41 24 27 1 42 27 28 1 43 27 43 1 44 27 44 1 45 28 45 1 46 29 46 1 47 30 47 1 48 31 48 1 @MOLECULE ZINC00901351 16 15 0 0 0 SMALL USER_CHARGES 2-aminobutanoic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1667 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1310 3 C3 -2.1642 1.0497 1.2777 C.3 1 <0> -0.0183 4 H1 -2.1517 -0.0361 1.1822 H 1 <0> 0.1379 5 C4 -2.8310 1.4322 2.5739 C.2 1 <0> 0.4520 6 O1 -3.5781 2.3811 2.6119 O.co2 1 <0> -0.6180 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0680 8 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0756 9 H4 -0.5399 1.4469 -0.8751 H 1 <0> 0.0472 10 H5 -0.2017 1.2182 2.1499 H 1 <0> 0.1110 11 H6 -0.7436 2.6691 1.2728 H 1 <0> 0.0818 12 H7 -2.9354 2.6381 0.2190 H 1 <0> 0.4339 13 H8 -2.5201 1.3368 -0.7296 H 1 <0> 0.4186 14 O2 -2.5950 0.7188 3.6861 O.co2 1 <0> -0.7027 15 N1 -2.9322 1.6213 0.1574 N.4 1 <0> -0.6256 16 H9 -3.8994 1.2798 0.2023 H 1 <0> 0.4362 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 5 1 10 3 15 1 11 5 6 2 12 5 14 1 13 12 15 1 14 13 15 1 15 15 16 1 @MOLECULE ZINC05606962 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3675 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5909 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5104 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1030 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3076 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5641 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4622 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2840 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4624 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3205 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1366 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0320 13 H2 -0.6379 -2.9378 1.7794 H 1 <0> 0.1066 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0415 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.1126 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.2926 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3507 18 C10 1.4774 -6.6105 0.2461 C.3 1 <0> 0.0749 19 O2 0.7443 -7.7145 0.7808 O.3 1 <0> -0.7215 20 S1 1.6012 -8.9324 1.0954 S.o2 1 <0> 2.8043 21 O3 0.7050 -9.9885 1.4125 O.2 1 <0> -0.9542 22 O4 2.5604 -9.0347 0.0519 O.2 1 <0> -0.9909 23 N5 2.4431 -8.5941 2.4807 N.pl3 1 <0> -1.2659 24 F1 -0.4409 -5.8353 -0.9708 F 1 <0> -0.1742 25 O5 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5355 26 O6 1.3284 -3.3706 2.3113 O.3 1 <0> -0.5280 27 N6 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8156 28 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2066 29 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2218 30 H6 1.9617 -6.9117 -0.6828 H 1 <0> 0.1242 31 H7 2.2339 -6.2946 0.9644 H 1 <0> 0.1195 32 H8 2.3268 -7.7382 2.9221 H 1 <0> 0.4173 33 H9 3.0526 -9.2518 2.8507 H 1 <0> 0.4246 34 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3939 35 H11 1.1385 -3.6018 3.2308 H 1 <0> 0.3883 36 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4118 37 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4199 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 19 1 28 18 30 1 29 18 31 1 30 19 20 1 31 20 21 2 32 20 22 2 33 20 23 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC04102276 28 28 0 0 0 SMALL USER_CHARGES (2S,5R)-2-hydroxy-5-isopropenyl-2-methyl-cyclohexan-1-one @ATOM 1 C1 1.4159 1.7402 -2.6598 C.3 1 <0> -0.1218 2 C2 0.0100 1.2321 -2.4694 C.2 1 <0> -0.1228 3 C3 -0.5417 0.4731 -3.3835 C.2 1 <0> -0.1890 4 C4 -0.7614 1.5972 -1.2273 C.3 1 <0> -0.0466 5 H1 -1.7510 1.1421 -1.2668 H 1 <0> 0.0793 6 C5 -0.9022 3.1179 -1.1427 C.3 1 <0> -0.1156 7 C6 -1.7597 3.4929 0.0671 C.3 1 <0> -0.1056 8 C7 -1.0486 3.0528 1.3511 C.3 1 <0> 0.0908 9 C8 -0.7283 1.5774 1.2467 C.2 1 <0> 0.3370 10 O1 -1.0400 0.8116 2.1268 O.2 1 <0> -0.4382 11 C9 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1512 12 C10 -1.9621 3.2969 2.5540 C.3 1 <0> -0.1742 13 O2 0.1636 3.7934 1.5063 O.3 1 <0> -0.5371 14 H2 2.0450 1.3827 -1.8446 H 1 <0> 0.0659 15 H3 1.8087 1.3752 -3.6088 H 1 <0> 0.0629 16 H4 1.4109 2.8301 -2.6637 H 1 <0> 0.0694 17 H5 0.0111 0.2115 -4.2737 H 1 <0> 0.1006 18 H6 -1.5492 0.1090 -3.2471 H 1 <0> 0.0974 19 H7 0.0852 3.5681 -1.0404 H 1 <0> 0.0813 20 H8 -1.3771 3.4888 -2.0510 H 1 <0> 0.0738 21 H9 -1.9094 4.5724 0.0861 H 1 <0> 0.0864 22 H10 -2.7258 2.9931 -0.0032 H 1 <0> 0.0805 23 H11 0.0035 0.0860 -0.0022 H 1 <0> 0.0803 24 H12 1.0089 1.4658 0.0003 H 1 <0> 0.1050 25 H13 -2.8812 2.7234 2.4345 H 1 <0> 0.0707 26 H14 -1.4539 2.9831 3.4657 H 1 <0> 0.0661 27 H15 -2.2019 4.3583 2.6186 H 1 <0> 0.0736 28 H16 0.6653 3.5646 2.3007 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 1 7 3 17 1 8 3 18 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 9 1 19 8 12 1 20 8 13 1 21 9 10 2 22 9 11 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 @MOLECULE ZINC19796041 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9114 -1.6145 -2.3659 C.3 1 <0> -0.1494 2 C2 1.0231 -1.3941 -1.1399 C.3 1 <0> 0.0548 3 O1 1.6578 -1.9485 0.0141 O.3 1 <0> -0.3433 4 C3 1.0006 -1.8374 1.1876 C.2 1 <0> 0.5203 5 O2 -0.0825 -1.2844 1.2283 O.2 1 <0> -0.4832 6 C4 1.5707 -2.3639 2.3698 C.2 1 <0> -0.1739 7 C5 1.4893 -3.6844 2.6076 C.2 1 <0> 0.1632 8 N1 2.0231 -4.2258 3.7452 N.pl3 1 <0> -0.6257 9 C6 2.3221 -3.4271 4.8151 C.2 1 <0> 0.2319 10 C7 2.4382 -2.0958 4.6693 C.2 1 <0> -0.2437 11 C8 2.2595 -1.4360 3.3299 C.3 1 <0> 0.0701 12 H1 1.6577 -0.5356 3.4532 H 1 <0> 0.1098 13 C9 3.6081 -1.0580 2.7735 C.ar 1 <0> -0.0722 14 C10 4.5471 -2.0379 2.5112 C.ar 1 <0> -0.0881 15 C11 5.7840 -1.6914 2.0008 C.ar 1 <0> -0.1181 16 C12 6.0828 -0.3645 1.7523 C.ar 1 <0> -0.1023 17 C13 5.1449 0.6161 2.0141 C.ar 1 <0> -0.1089 18 C14 3.9044 0.2692 2.5197 C.ar 1 <0> -0.0175 19 Cl1 2.7233 1.4997 2.8427 Cl 1 <0> -0.0534 20 C15 2.7391 -1.2999 5.7988 C.2 1 <0> 0.5165 21 O3 2.8901 -1.8214 6.8878 O.2 1 <0> -0.5171 22 O4 2.8589 0.0380 5.6689 O.3 1 <0> -0.3408 23 C16 3.1642 0.7799 6.8514 C.3 1 <0> 0.0367 24 C17 2.5233 -4.0474 6.1737 C.3 1 <0> -0.1152 25 C18 0.8014 -4.5794 1.6092 C.3 1 <0> 0.1028 26 O5 1.7561 -5.4739 1.0344 O.3 1 <0> -0.3908 27 C19 1.2040 -6.3712 0.0689 C.3 1 <0> 0.0234 28 C20 2.3100 -7.2766 -0.4770 C.3 1 <0> 0.0011 29 N2 2.8194 -8.1327 0.6026 N.4 1 <0> -0.6377 30 H2 2.0666 -2.6831 -2.5147 H 1 <0> 0.0612 31 H3 1.4273 -1.1916 -3.2462 H 1 <0> 0.0832 32 H4 2.8732 -1.1259 -2.2103 H 1 <0> 0.0694 33 H5 0.8679 -0.3255 -0.9911 H 1 <0> 0.0732 34 H6 0.0612 -1.8827 -1.2955 H 1 <0> 0.0670 35 H7 2.1899 -5.1801 3.7935 H 1 <0> 0.4193 36 H8 4.3144 -3.0745 2.7054 H 1 <0> 0.1191 37 H9 6.5174 -2.4573 1.7964 H 1 <0> 0.1258 38 H10 7.0496 -0.0943 1.3539 H 1 <0> 0.1329 39 H11 5.3785 1.6525 1.8203 H 1 <0> 0.1359 40 H12 2.3771 0.6267 7.5898 H 1 <0> 0.0608 41 H13 4.1159 0.4388 7.2588 H 1 <0> 0.0601 42 H14 3.2323 1.8401 6.6077 H 1 <0> 0.1017 43 H15 2.3915 -5.1271 6.1032 H 1 <0> 0.0615 44 H16 3.5301 -3.8267 6.5284 H 1 <0> 0.1044 45 H17 1.7940 -3.6371 6.8721 H 1 <0> 0.1072 46 H18 0.0226 -5.1531 2.1117 H 1 <0> 0.0880 47 H19 0.3545 -3.9708 0.8232 H 1 <0> 0.0845 48 H20 0.4336 -6.9821 0.5394 H 1 <0> 0.0810 49 H21 0.7654 -5.7998 -0.7491 H 1 <0> 0.1037 50 H22 1.9082 -7.8998 -1.2759 H 1 <0> 0.1509 51 H23 3.1218 -6.6632 -0.8680 H 1 <0> 0.1451 52 H24 3.1914 -7.5559 1.3422 H 1 <0> 0.4400 53 H25 2.0680 -8.7005 0.9645 H 1 <0> 0.4345 54 H26 3.5488 -8.7298 0.2426 H 1 <0> 0.4405 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 9 1 16 8 35 1 17 9 10 2 18 9 24 1 19 10 11 1 20 10 20 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 37 1 29 16 17 ar 30 16 38 1 31 17 18 ar 32 17 39 1 33 18 19 1 34 20 21 2 35 20 22 1 36 22 23 1 37 23 40 1 38 23 41 1 39 23 42 1 40 24 43 1 41 24 44 1 42 24 45 1 43 25 26 1 44 25 46 1 45 25 47 1 46 26 27 1 47 27 28 1 48 27 48 1 49 27 49 1 50 28 29 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 @MOLECULE ZINC05606964 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3677 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5905 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5107 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1090 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3090 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5565 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4903 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2446 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4548 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3105 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1615 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0431 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0968 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0401 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.1134 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.2703 17 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3258 18 C10 2.0714 -6.4714 -0.2741 C.3 1 <0> 0.0728 19 O2 2.4824 -7.1820 -1.4438 O.3 1 <0> -0.7344 20 S1 2.7664 -8.6578 -1.2038 S.o2 1 <0> 2.8033 21 O3 3.3542 -9.1576 -2.3971 O.2 1 <0> -0.9501 22 O4 3.4121 -8.7470 0.0589 O.2 1 <0> -0.9853 23 N5 1.3040 -9.4179 -1.0422 N.pl3 1 <0> -1.2666 24 F1 2.9912 -4.3924 -1.0749 F 1 <0> -0.1691 25 O5 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5329 26 O6 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.5278 27 N6 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8154 28 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2072 29 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2330 30 H6 2.8557 -6.5294 0.4806 H 1 <0> 0.1308 31 H7 1.1564 -6.9154 0.1180 H 1 <0> 0.1283 32 H8 0.4820 -8.9071 -1.1082 H 1 <0> 0.4179 33 H9 1.2694 -10.3739 -0.8816 H 1 <0> 0.4265 34 H10 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3980 35 H11 -1.5915 -3.6370 -2.4600 H 1 <0> 0.3915 36 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4119 37 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4199 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 19 1 28 18 30 1 29 18 31 1 30 19 20 1 31 20 21 2 32 20 22 2 33 20 23 1 34 23 32 1 35 23 33 1 36 25 34 1 37 26 35 1 38 27 36 1 39 27 37 1 @MOLECULE ZINC01529320 30 29 0 0 0 SMALL USER_CHARGES 2-amino-6-guanidino-hexanoic acid @ATOM 1 C1 0.7577 1.0644 -1.3557 C.3 1 <0> -0.1291 2 C2 0.5075 2.5154 -0.9398 C.3 1 <0> -0.1360 3 C3 -0.2449 2.5416 0.3921 C.3 1 <0> 0.0932 4 N1 -0.4844 3.9308 0.7905 N.pl3 1 <0> -0.6986 5 C4 -1.1491 4.2052 1.9623 C.cat 1 <0> 0.7400 6 N2 -1.5891 3.1757 2.7603 N.pl3 1 <0> -0.8055 7 C5 1.5102 1.0382 -2.6876 C.3 1 <0> -0.1270 8 C6 1.7603 -0.4128 -3.1036 C.3 1 <0> -0.0183 9 H1 0.8133 -0.9519 -3.1287 H 1 <0> 0.1399 10 C7 2.3912 -0.4414 -4.4719 C.2 1 <0> 0.4493 11 O1 3.5842 -0.5967 -4.5840 O.co2 1 <0> -0.6119 12 H2 1.3537 0.5650 -0.5918 H 1 <0> 0.0628 13 H3 -0.1961 0.5487 -1.4671 H 1 <0> 0.0847 14 H4 1.4614 3.0310 -0.8283 H 1 <0> 0.0855 15 H5 -0.0884 3.0147 -1.7036 H 1 <0> 0.0902 16 H6 -1.1988 2.0259 0.2808 H 1 <0> 0.0926 17 H7 0.3510 2.0421 1.1561 H 1 <0> 0.0897 18 H8 -0.1740 4.6572 0.2275 H 1 <0> 0.4362 19 H9 -1.8218 5.7363 3.1249 H 1 <0> 0.4533 20 H10 -1.4305 2.2559 2.4965 H 1 <0> 0.4380 21 H11 -2.0581 3.3693 3.5870 H 1 <0> 0.4394 22 H12 0.9142 1.5376 -3.4515 H 1 <0> 0.1153 23 H13 2.4640 1.5538 -2.5762 H 1 <0> 0.0865 24 H14 3.5473 -0.5695 -2.0934 H 1 <0> 0.4352 25 H15 2.2345 -1.1025 -1.2227 H 1 <0> 0.4152 26 N3 -1.3340 5.4817 2.2659 N.pl3 1 <0> -0.7952 27 H16 -0.9862 6.2147 1.6365 H 1 <0> 0.4582 28 O2 1.6278 -0.2945 -5.5661 O.co2 1 <0> -0.6973 29 N4 2.6640 -1.0742 -2.1459 N.4 1 <0> -0.6272 30 H17 2.8451 -2.0346 -2.4608 H 1 <0> 0.4410 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 5 6 1 14 5 26 2 15 6 20 1 16 6 21 1 17 7 8 1 18 7 22 1 19 7 23 1 20 8 9 1 21 8 10 1 22 8 29 1 23 10 11 2 24 10 28 1 25 19 26 1 26 24 29 1 27 25 29 1 28 26 27 1 29 29 30 1 @MOLECULE ZINC06172571 21 22 0 0 0 SMALL USER_CHARGES 8-hydroxyquinoline-5-sulfonic acid @ATOM 1 C1 1.0553 5.8327 0.8066 C.ar 1 <0> -0.1766 2 C2 -0.1320 5.2012 0.5661 C.ar 1 <0> -0.0666 3 C3 -0.1060 3.8217 0.2886 C.ar 1 <0> -0.0208 4 C4 -1.2865 3.1054 0.0315 C.ar 1 <0> -0.6468 5 C5 -1.2222 1.7725 -0.2392 C.ar 1 <0> -0.0135 6 C6 -0.0014 1.1029 -0.2531 C.ar 1 <0> -0.1511 7 C7 1.1673 1.7654 -0.0076 C.ar 1 <0> 0.1526 8 C8 1.1402 3.1484 0.2704 C.ar 1 <0> 0.0809 9 N1 2.2656 3.8251 0.5142 N.ar 1 <0> -0.4707 10 C9 2.2458 5.1103 0.7727 C.ar 1 <0> 0.1162 11 O1 2.3495 1.0966 -0.0314 O.3 1 <0> -0.4841 12 S1 -2.8435 3.9301 0.0502 S.o2 1 <0> 2.6961 13 O2 -2.6034 5.2610 -0.3860 O.2 1 <0> -1.0488 14 O3 -3.7669 3.0694 -0.6024 O.2 1 <0> -1.0497 15 H1 1.0709 6.8908 1.0224 H 1 <0> 0.1385 16 H2 -1.0645 5.7456 0.5879 H 1 <0> 0.1841 17 H3 -2.1314 1.2258 -0.4411 H 1 <0> 0.1467 18 H4 0.0221 0.0443 -0.4656 H 1 <0> 0.1369 19 H5 3.1771 5.6224 0.9647 H 1 <0> 0.1561 20 H6 2.7735 1.0782 -0.9002 H 1 <0> 0.3886 21 O4 -3.2867 4.0219 1.5033 O.3 1 <0> -1.0680 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 9 10 ar 18 10 19 1 19 11 20 1 20 12 13 2 21 12 14 2 22 12 21 1 @MOLECULE ZINC01529322 22 21 0 0 0 SMALL USER_CHARGES 2-aminohexanoic acid @ATOM 1 C1 0.6174 7.2049 -2.7664 C.3 1 <0> -0.1556 2 C2 0.6821 5.6765 -2.7953 C.3 1 <0> -0.1264 3 C3 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1315 4 C4 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1313 5 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.0168 6 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1377 7 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4554 8 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6171 9 H2 -0.1972 7.5218 -2.1152 H 1 <0> 0.0561 10 H3 1.5599 7.6014 -2.3886 H 1 <0> 0.0528 11 H4 0.4436 7.5803 -3.7749 H 1 <0> 0.0586 12 H5 1.4968 5.3596 -3.4464 H 1 <0> 0.0655 13 H6 -0.2603 5.2800 -3.1731 H 1 <0> 0.0706 14 H7 0.1116 5.4665 -0.7286 H 1 <0> 0.0760 15 H8 1.8686 5.5461 -1.0019 H 1 <0> 0.0534 16 H9 1.8055 3.3043 -2.0598 H 1 <0> 0.0828 17 H10 0.0485 3.2247 -1.7864 H 1 <0> 0.1115 18 H11 2.7179 3.2500 1.4264 H 1 <0> 0.4330 19 H12 3.2870 3.1816 -0.1348 H 1 <0> 0.4342 20 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7024 21 N1 2.5562 3.5557 0.4682 N.4 1 <0> -0.6264 22 H13 2.5863 4.5814 0.4342 H 1 <0> 0.4198 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 7 1 16 5 21 1 17 7 8 2 18 7 20 1 19 18 21 1 20 19 21 1 21 21 22 1 @MOLECULE ZINC33943584 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0699 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1811 3 C3 -1.1812 -0.6001 0.0048 C.2 1 <0> 0.0811 4 N1 -1.2787 -2.0017 0.0455 N.am 1 <0> -0.5462 5 C4 -0.2020 -2.9825 -0.2497 C.3 1 <0> 0.1241 6 H1 -0.0655 -3.2308 -1.3022 H 1 <0> 0.1274 7 C5 -1.0235 -3.9746 0.5453 C.3 1 <0> 0.1278 8 H2 -0.6873 -4.1068 1.5737 H 1 <0> 0.1588 9 C6 -2.1252 -2.9627 0.3856 C.2 1 <0> 0.5243 10 O1 -3.3300 -3.0090 0.5175 O.2 1 <0> -0.4416 11 N2 -1.2662 -5.2414 -0.1492 N.am 1 <0> -0.7060 12 C7 -1.5151 -6.3611 0.5585 C.2 1 <0> 0.5333 13 O2 -1.5382 -6.3198 1.7704 O.2 1 <0> -0.5137 14 C8 -1.7647 -7.6643 -0.1560 C.3 1 <0> 0.1220 15 H3 -2.3791 -7.4832 -1.0379 H 1 <0> 0.1154 16 C9 -0.4488 -8.2672 -0.5755 C.ar 1 <0> -0.1327 17 C10 0.3158 -8.9625 0.3429 C.ar 1 <0> -0.0905 18 C11 1.5226 -9.5157 -0.0391 C.ar 1 <0> -0.1400 19 C12 1.9669 -9.3735 -1.3456 C.ar 1 <0> 0.1094 20 C13 1.1976 -8.6758 -2.2653 C.ar 1 <0> -0.1410 21 C14 -0.0109 -8.1289 -1.8797 C.ar 1 <0> -0.0887 22 O3 3.1540 -9.9165 -1.7237 O.3 1 <0> -0.4987 23 N3 -2.4627 -8.5909 0.7452 N.3 1 <0> -0.8192 24 S1 1.3006 -2.3513 0.5724 S.3 1 <0> -0.2402 25 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0246 26 C16 -2.4068 0.2141 -0.0346 C.2 1 <0> 0.5196 27 O4 -2.3294 1.4347 -0.0697 O.co2 1 <0> -0.6628 28 O5 -3.5028 -0.3296 -0.0322 O.co2 1 <0> -0.6569 29 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0236 30 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0813 31 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0742 32 H7 -1.2477 -5.2744 -1.1185 H 1 <0> 0.4055 33 H8 -0.0305 -9.0729 1.3599 H 1 <0> 0.1286 34 H9 2.1199 -10.0582 0.6789 H 1 <0> 0.1309 35 H10 1.5414 -8.5637 -3.2830 H 1 <0> 0.1319 36 H11 -0.6123 -7.5894 -2.5964 H 1 <0> 0.1318 37 H12 3.0844 -10.8223 -2.0551 H 1 <0> 0.3908 38 H13 -2.6989 -9.4488 0.2695 H 1 <0> 0.3513 39 H14 -1.9132 -8.7749 1.5712 H 1 <0> 0.3528 40 H15 1.7402 -0.6284 -1.0338 H 1 <0> 0.0911 41 H16 2.0252 -0.0648 0.6242 H 1 <0> 0.1169 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 25 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 24 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 32 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 33 1 29 18 19 ar 30 18 34 1 31 19 20 ar 32 19 22 1 33 20 21 ar 34 20 35 1 35 21 36 1 36 22 37 1 37 23 38 1 38 23 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC00895469 16 15 0 0 0 SMALL USER_CHARGES 2-(carbamoyl-methyl-amino)acetic acid @ATOM 1 C1 -1.2565 -0.7538 0.0100 C.3 1 <0> 0.0900 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6068 3 C2 1.2806 -0.7192 -0.0140 C.3 1 <0> 0.0881 4 C3 1.7325 -0.9721 1.4012 C.2 1 <0> 0.4502 5 O1 1.0561 -0.5937 2.3281 O.co2 1 <0> -0.6311 6 C4 -0.0162 1.3436 0.0094 C.2 1 <0> 0.7091 7 O2 1.0284 1.9658 0.0028 O.2 1 <0> -0.5976 8 N2 -1.1924 2.0015 0.0186 N.am 1 <0> -0.8733 9 H1 -1.5785 -0.9342 -1.0156 H 1 <0> 0.0466 10 H2 -1.1084 -1.7071 0.5173 H 1 <0> 0.0721 11 H3 -2.0192 -0.1778 0.5342 H 1 <0> 0.0595 12 H4 1.1583 -1.6705 -0.5318 H 1 <0> 0.0792 13 H5 2.0272 -0.1171 -0.5318 H 1 <0> 0.0885 14 H6 -2.0258 1.5051 0.0198 H 1 <0> 0.3916 15 H7 -1.2056 2.9714 0.0239 H 1 <0> 0.4068 16 O3 2.8865 -1.6176 1.6320 O.co2 1 <0> -0.7730 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 6 am 7 3 4 1 8 3 12 1 9 3 13 1 10 4 5 2 11 4 16 1 12 6 7 2 13 6 8 am 14 8 14 1 15 8 15 1 @MOLECULE ZINC13547516 15 14 0 0 0 SMALL USER_CHARGES (Z)-4-hydroxy-3-methyl-but-2-enal @ATOM 1 C1 -1.1996 2.1874 0.2611 C.3 1 <0> -0.1270 2 C2 -0.0034 1.3071 0.0057 C.2 1 <0> -0.0332 3 C3 -0.1713 0.0032 -0.2239 C.2 1 <0> -0.2507 4 C4 0.9703 -0.8236 -0.6140 C.2 1 <0> 0.3602 5 O1 0.8022 -1.9869 -0.9151 O.2 1 <0> -0.4594 6 C5 1.3819 1.9003 0.0036 C.3 1 <0> 0.0884 7 O2 1.6016 2.6017 1.2291 O.3 1 <0> -0.5636 8 H1 -1.4109 2.2122 1.3301 H 1 <0> 0.0840 9 H2 -0.9894 3.1972 -0.0913 H 1 <0> 0.0743 10 H3 -2.0638 1.7894 -0.2709 H 1 <0> 0.0724 11 H4 -1.1502 -0.4415 -0.1218 H 1 <0> 0.1368 12 H5 1.9630 -0.3987 -0.6341 H 1 <0> 0.0978 13 H6 2.1184 1.1030 -0.0957 H 1 <0> 0.0641 14 H7 1.4798 2.5917 -0.8333 H 1 <0> 0.0679 15 H8 2.4754 3.0102 1.2973 H 1 <0> 0.3880 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 11 1 9 4 5 2 10 4 12 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 @MOLECULE ZINC00155364 19 19 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one @ATOM 1 C1 -2.4596 0.5767 0.0293 C.3 1 <0> -0.1259 2 C2 -1.4382 -0.5623 0.0128 C.3 1 <0> -0.0949 3 C3 -1.4919 -1.3625 1.3317 C.3 1 <0> 0.0596 4 O1 -0.3669 -0.8701 2.1204 O.3 1 <0> -0.3444 5 C4 0.6262 -0.5309 1.2781 C.2 1 <0> 0.4569 6 O2 1.8097 -0.6299 1.5005 O.2 1 <0> -0.4384 7 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0555 8 H1 0.5455 -0.3712 -0.8686 H 1 <0> 0.1017 9 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5296 10 C6 -1.6721 -1.4785 -1.1900 C.3 1 <0> -0.1423 11 H2 -2.3282 1.1954 -0.8585 H 1 <0> 0.0695 12 H3 -3.4672 0.1611 0.0366 H 1 <0> 0.0618 13 H4 -2.3110 1.1851 0.9214 H 1 <0> 0.0659 14 H5 -2.4308 -1.1725 1.8518 H 1 <0> 0.1176 15 H6 -1.3772 -2.4281 1.1330 H 1 <0> 0.0906 16 H7 0.8606 1.8301 0.0037 H 1 <0> 0.3894 17 H8 -0.9709 -2.3123 -1.1534 H 1 <0> 0.0626 18 H9 -2.6926 -1.8606 -1.1627 H 1 <0> 0.0736 19 H10 -1.5194 -0.9155 -2.1108 H 1 <0> 0.0708 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 1 6 2 3 1 7 2 10 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 8 1 15 7 9 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE ZINC00155362 19 19 0 0 0 SMALL USER_CHARGES (3S)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one @ATOM 1 C1 -0.1188 2.8545 -1.7959 C.3 1 <0> -0.1259 2 C2 -0.8013 1.6180 -1.2077 C.3 1 <0> -0.0945 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0590 4 O1 -0.7362 1.5765 1.1767 O.3 1 <0> -0.3445 5 C4 -2.0473 1.6340 0.8686 C.2 1 <0> 0.4563 6 O2 -2.9638 1.4375 1.6311 O.2 1 <0> -0.4379 7 C5 -2.1719 1.9883 -0.5991 C.3 1 <0> 0.0561 8 H1 -2.9651 1.4038 -1.0652 H 1 <0> 0.1018 9 O3 -2.4247 3.3862 -0.7544 O.3 1 <0> -0.5293 10 C6 -0.9579 0.5281 -2.2700 C.3 1 <0> -0.1424 11 H2 0.8806 2.5886 -2.1403 H 1 <0> 0.0616 12 H3 -0.7050 3.2283 -2.6354 H 1 <0> 0.0682 13 H4 -0.0457 3.6276 -1.0310 H 1 <0> 0.0675 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0904 15 H6 1.0044 1.4776 0.0004 H 1 <0> 0.1173 16 H7 -3.2724 3.6755 -0.3902 H 1 <0> 0.3893 17 H8 -1.4731 -0.3296 -1.8373 H 1 <0> 0.0625 18 H9 -1.5387 0.9168 -3.1064 H 1 <0> 0.0710 19 H10 0.0264 0.2206 -2.6229 H 1 <0> 0.0734 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 1 6 2 3 1 7 2 10 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 8 1 15 7 9 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE ZINC01529334 17 16 0 0 0 SMALL USER_CHARGES 1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid @ATOM 1 C1 0.6331 3.6345 -1.2919 C.3 1 <0> -0.1880 2 H1 -0.3191 3.3382 -1.3665 H 1 <0> 0.0947 3 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0971 4 H2 0.6681 3.4756 0.8562 H 1 <0> 0.0709 5 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4640 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6272 7 O2 2.5956 3.5176 0.1136 O.3 1 <0> -0.5624 8 C4 0.6916 5.1404 -1.2844 C.2 1 <0> 0.3502 9 O3 1.5769 5.7074 -0.6898 O.2 1 <0> -0.4560 10 C5 -0.3432 5.9301 -2.0107 C.2 1 <0> 0.4417 11 O4 -1.2321 5.3607 -2.6077 O.co2 1 <0> -0.5958 12 C6 1.4168 3.1073 -2.4661 C.2 1 <0> 0.4881 13 O5 2.3600 2.3746 -2.2830 O.co2 1 <0> -0.6189 14 H3 3.1600 3.2138 -0.6105 H 1 <0> 0.3769 15 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7992 16 O7 -0.2910 7.2749 -2.0040 O.co2 1 <0> -0.7682 17 O8 1.0671 3.4516 -3.7155 O.co2 1 <0> -0.7678 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 7 1 8 5 6 2 9 5 15 1 10 7 14 1 11 8 9 2 12 8 10 1 13 10 11 2 14 10 16 1 15 12 13 2 16 12 17 1 @MOLECULE ZINC01529332 17 16 0 0 0 SMALL USER_CHARGES 1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid @ATOM 1 C1 -1.3454 1.5651 0.1021 C.3 1 <0> -0.1822 2 H1 -1.7296 2.3798 -0.3322 H 1 <0> 0.0936 3 C2 -1.5299 0.3597 -0.8219 C.3 1 <0> 0.0946 4 H2 -2.5878 0.2398 -1.0558 H 1 <0> 0.0885 5 C3 -0.7557 0.5801 -2.0958 C.2 1 <0> 0.4461 6 O1 0.1526 -0.1617 -2.3868 O.co2 1 <0> -0.6373 7 O2 -1.0497 -0.8179 -0.1703 O.3 1 <0> -0.5660 8 C4 0.1237 1.7793 0.3611 C.2 1 <0> 0.3578 9 O3 0.8912 0.8494 0.2907 O.2 1 <0> -0.4508 10 C5 0.6304 3.1401 0.6980 C.2 1 <0> 0.4431 11 O4 -0.1402 4.0738 0.7686 O.co2 1 <0> -0.6120 12 C6 -2.0537 1.3104 1.4077 C.2 1 <0> 0.5073 13 O5 -1.4777 0.7457 2.3073 O.co2 1 <0> -0.6383 14 H3 -0.0943 -0.8229 -0.0209 H 1 <0> 0.3774 15 O6 -1.0751 1.6005 -2.9073 O.co2 1 <0> -0.7788 16 O7 1.9432 3.3324 0.9237 O.co2 1 <0> -0.7567 17 O8 -3.3244 1.7107 1.5712 O.co2 1 <0> -0.7863 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 7 1 8 5 6 2 9 5 15 1 10 7 14 1 11 8 9 2 12 8 10 1 13 10 11 2 14 10 16 1 15 12 13 2 16 12 17 1 @MOLECULE ZINC01529333 17 16 0 0 0 SMALL USER_CHARGES 1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid @ATOM 1 C1 -1.3174 2.6948 -1.2901 C.3 1 <0> -0.1855 2 H1 -1.3421 2.0202 -2.0278 H 1 <0> 0.0932 3 C2 -1.1036 1.9814 0.0464 C.3 1 <0> 0.1000 4 H2 -0.1922 1.3854 -0.0015 H 1 <0> 0.0822 5 C3 -2.2784 1.0808 0.3288 C.2 1 <0> 0.4414 6 O1 -3.0068 1.3134 1.2643 O.co2 1 <0> -0.6382 7 O2 -0.9847 2.9505 1.0899 O.3 1 <0> -0.5506 8 C4 -2.6221 3.4481 -1.2543 C.2 1 <0> 0.3586 9 O3 -3.0472 3.8703 -0.2056 O.2 1 <0> -0.4606 10 C5 -3.3881 3.6722 -2.5133 C.2 1 <0> 0.4459 11 O4 -2.9614 3.2483 -3.5663 O.co2 1 <0> -0.5963 12 C6 -0.1860 3.6608 -1.5306 C.2 1 <0> 0.4877 13 O5 0.6124 3.8868 -0.6523 O.co2 1 <0> -0.6292 14 H3 -1.8025 3.4324 1.2742 H 1 <0> 0.3678 15 O6 -2.5190 0.0235 -0.4624 O.co2 1 <0> -0.7830 16 O7 -4.5534 4.3450 -2.4814 O.co2 1 <0> -0.7648 17 O8 -0.0653 4.2702 -2.7204 O.co2 1 <0> -0.7686 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 7 1 8 5 6 2 9 5 15 1 10 7 14 1 11 8 9 2 12 8 10 1 13 10 11 2 14 10 16 1 15 12 13 2 16 12 17 1 @MOLECULE ZINC00403533 45 49 0 0 0 SMALL USER_CHARGES hydroxy-methoxy-methyl-BLAHone @ATOM 1 C1 -1.1208 -0.7061 -1.9649 C.3 1 <0> -0.0492 2 C2 -2.6081 0.5284 -0.5091 C.3 1 <0> -0.0029 3 C3 -3.3150 1.8739 -0.3049 C.3 1 <0> -0.1259 4 C4 -2.2518 2.9598 -0.1553 C.3 1 <0> -0.0336 5 C5 -1.3317 2.6166 0.9900 C.ar 1 <0> -0.1648 6 C6 -0.1970 1.8438 0.9269 C.ar 1 <0> -0.0897 7 C7 0.4633 1.6503 2.1272 C.ar 1 <0> -0.0847 8 C8 0.0105 2.2693 3.2810 C.ar 1 <0> -0.1622 9 C9 -1.0917 3.1207 3.3081 C.ar 1 <0> 0.1384 10 C10 -1.7706 3.3134 2.1063 C.ar 1 <0> 0.0935 11 O1 -2.8115 4.1099 1.7812 O.3 1 <0> -0.2564 12 C11 -2.8467 4.2745 0.3317 C.3 1 <0> 0.0809 13 H1 -3.7577 4.3945 -0.0628 H 1 <0> 0.1420 14 C12 -1.9768 5.4491 -0.0056 C.2 1 <0> 0.3335 15 O2 -2.0534 6.4384 0.6827 O.2 1 <0> -0.4065 16 C13 -1.0171 5.4526 -1.1573 C.3 1 <0> -0.1499 17 C14 -0.3145 4.0971 -1.2549 C.3 1 <0> -0.1412 18 C15 -1.3892 2.9956 -1.3848 C.3 1 <0> 0.1409 19 C16 -0.6969 1.6374 -1.5323 C.3 1 <0> 0.0178 20 H2 -0.1122 1.6585 -2.4519 H 1 <0> 0.1429 21 C17 0.2433 1.2912 -0.3896 C.3 1 <0> -0.0824 22 O3 -2.1967 3.2491 -2.5362 O.3 1 <0> -0.5424 23 O4 -1.4850 3.7374 4.4546 O.3 1 <0> -0.2984 24 C18 -0.7167 3.4729 5.6301 C.3 1 <0> 0.0216 25 H3 -0.5583 -1.0436 -1.0943 H 1 <0> 0.1258 26 H4 -1.9050 -1.4279 -2.1929 H 1 <0> 0.1267 27 H5 -0.4495 -0.6170 -2.8190 H 1 <0> 0.1246 28 H6 -3.3529 -0.2521 -0.6647 H 1 <0> 0.1358 29 H7 -2.0168 0.2920 0.3755 H 1 <0> 0.1346 30 H8 -3.9440 2.0926 -1.1678 H 1 <0> 0.1106 31 H9 -3.9282 1.8334 0.5953 H 1 <0> 0.1201 32 H10 1.3352 1.0140 2.1650 H 1 <0> 0.1398 33 H11 0.5382 2.0828 4.2047 H 1 <0> 0.1434 34 H12 -1.5161 5.6259 -2.0064 H 1 <0> 0.1046 35 H13 -0.2739 6.2356 -1.0067 H 1 <0> 0.1109 36 H14 0.3396 4.0864 -2.1267 H 1 <0> 0.1002 37 H15 0.2744 3.9250 -0.3539 H 1 <0> 0.0966 38 H16 0.3097 0.2062 -0.3085 H 1 <0> 0.1054 39 H17 1.2332 1.6848 -0.6202 H 1 <0> 0.1251 40 H18 -1.7018 3.2710 -3.3666 H 1 <0> 0.3956 41 H19 -0.7424 2.4053 5.8482 H 1 <0> 0.0619 42 H20 0.3147 3.7859 5.4681 H 1 <0> 0.0623 43 H21 -1.1365 4.0257 6.4705 H 1 <0> 0.1116 44 N1 -1.7456 0.6059 -1.7103 N.4 1 <0> -0.3915 45 H22 -2.3260 0.8605 -2.5181 H 1 <0> 0.4344 @BOND 1 1 25 1 2 1 26 1 3 1 27 1 4 1 44 1 5 2 3 1 6 2 28 1 7 2 29 1 8 2 44 1 9 3 4 1 10 3 30 1 11 3 31 1 12 4 12 1 13 4 18 1 14 4 5 1 15 5 10 ar 16 5 6 ar 17 6 21 1 18 6 7 ar 19 7 8 ar 20 7 32 1 21 8 9 ar 22 8 33 1 23 9 10 ar 24 9 23 1 25 10 11 1 26 11 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 1 32 16 34 1 33 16 35 1 34 17 18 1 35 17 36 1 36 17 37 1 37 18 19 1 38 18 22 1 39 19 20 1 40 19 21 1 41 19 44 1 42 21 38 1 43 21 39 1 44 22 40 1 45 23 24 1 46 24 41 1 47 24 42 1 48 24 43 1 49 44 45 1 @MOLECULE ZINC01529331 17 16 0 0 0 SMALL USER_CHARGES 1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid @ATOM 1 C1 0.6581 3.6205 1.3226 C.3 1 <0> -0.1882 2 H1 -0.2644 3.2566 1.4512 H 1 <0> 0.0955 3 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0997 4 H2 0.6521 3.4847 -0.8273 H 1 <0> 0.0707 5 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4604 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6288 7 O2 2.5934 3.5189 -0.1212 O.3 1 <0> -0.5680 8 C4 0.6030 5.1259 1.2806 C.2 1 <0> 0.3501 9 O3 1.3550 5.7378 0.5603 O.2 1 <0> -0.4593 10 C5 -0.3797 5.8597 2.1278 C.2 1 <0> 0.4411 11 O4 -1.1348 5.2453 2.8509 O.co2 1 <0> -0.5899 12 C6 1.5353 3.1817 2.4668 C.2 1 <0> 0.4897 13 O5 2.5207 2.5164 2.2519 O.co2 1 <0> -0.6232 14 H3 3.1715 3.2073 0.5886 H 1 <0> 0.3790 15 O6 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7982 16 O7 -0.4290 7.2042 2.0902 O.co2 1 <0> -0.7702 17 O8 1.2218 3.5300 3.7247 O.co2 1 <0> -0.7603 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 7 1 8 5 6 2 9 5 15 1 10 7 14 1 11 8 9 2 12 8 10 1 13 10 11 2 14 10 16 1 15 12 13 2 16 12 17 1 @MOLECULE ZINC01729050 24 24 0 0 0 SMALL USER_CHARGES (E)-3-cyclohexylprop-2-enoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1186 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1186 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1109 4 C4 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.0556 5 C5 -2.9042 1.5565 0.0381 C.3 1 <0> -0.1110 6 C6 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1186 7 C7 -2.9170 1.5623 -2.4415 C.2 1 <0> -0.1415 8 C8 -3.4193 0.6954 -3.3175 C.2 1 <0> -0.1741 9 C9 -4.1300 1.1822 -4.5080 C.2 1 <0> 0.4753 10 O1 -4.2591 2.3765 -4.6927 O.co2 1 <0> -0.6400 11 H1 -0.2017 1.2182 2.1499 H 1 <0> 0.0559 12 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0601 13 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0596 14 H4 1.0099 1.4631 0.0003 H 1 <0> 0.0579 15 H5 -0.7675 2.6825 -1.2255 H 1 <0> 0.0623 16 H6 -0.2425 1.2411 -2.1283 H 1 <0> 0.0622 17 H7 -2.1733 -0.0268 -1.2266 H 1 <0> 0.0685 18 H8 -2.9190 2.6464 0.0441 H 1 <0> 0.0623 19 H9 -3.9268 1.1792 0.0459 H 1 <0> 0.0622 20 H10 -2.6744 1.4012 2.1745 H 1 <0> 0.0579 21 H11 -2.1494 -0.0402 1.2717 H 1 <0> 0.0596 22 H12 -3.0316 2.6236 -2.6057 H 1 <0> 0.1148 23 H13 -3.3046 -0.3659 -3.1534 H 1 <0> 0.0988 24 O2 -4.6388 0.3041 -5.3952 O.co2 1 <0> -0.7686 @BOND 1 1 6 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 7 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 20 1 18 6 21 1 19 7 8 2 20 7 22 1 21 8 9 1 22 8 23 1 23 9 10 2 24 9 24 1 @MOLECULE ZINC08860447 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1551 1.2864 0.3781 C.3 1 <0> -0.1539 2 C2 0.1519 -0.2398 0.2699 C.3 1 <0> -0.1258 3 C3 -1.2905 -0.7496 0.2924 C.3 1 <0> -0.1210 4 C4 -1.2937 -2.2758 0.1842 C.3 1 <0> -0.1175 5 C5 -2.7360 -2.7857 0.2067 C.3 1 <0> -0.1460 6 C6 -2.7392 -4.3118 0.0984 C.3 1 <0> 0.1363 7 H1 -2.1169 -4.7334 0.8878 H 1 <0> 0.1063 8 C7 -4.1495 -4.8228 0.2438 C.2 1 <0> -0.1952 9 C8 -4.6745 -5.6008 -0.6967 C.2 1 <0> -0.1182 10 C9 -6.0512 -6.0996 -0.5547 C.2 1 <0> -0.1460 11 C10 -6.6088 -6.7996 -1.5368 C.2 1 <0> -0.1215 12 C11 -5.7876 -7.2045 -2.7339 C.3 1 <0> -0.0841 13 C12 -5.8872 -8.6953 -2.9304 C.2 1 <0> -0.1460 14 C13 -6.3484 -9.1850 -4.0762 C.2 1 <0> -0.1238 15 C14 -6.6277 -8.2813 -5.2030 C.2 1 <0> -0.1432 16 C15 -7.1819 -8.7557 -6.3135 C.2 1 <0> -0.1677 17 C16 -7.4681 -7.8300 -7.4677 C.3 1 <0> 0.1321 18 H2 -8.5449 -7.7670 -7.6247 H 1 <0> 0.1096 19 C17 -6.7990 -8.3705 -8.7331 C.3 1 <0> -0.1455 20 C18 -7.1914 -7.5006 -9.9289 C.3 1 <0> -0.0894 21 C19 -6.5224 -8.0411 -11.1942 C.3 1 <0> -0.1840 22 C20 -6.9089 -7.1842 -12.3721 C.2 1 <0> 0.4874 23 O1 -7.6507 -6.2296 -12.2142 O.co2 1 <0> -0.6980 24 O2 -6.4798 -7.4456 -13.4830 O.co2 1 <0> -0.7100 25 O3 -6.9526 -6.5298 -7.1747 O.3 1 <0> -0.5545 26 O4 -2.2209 -4.7001 -1.1754 O.3 1 <0> -0.5582 27 H3 1.1827 1.6496 0.3621 H 1 <0> 0.0529 28 H4 -0.3936 1.7114 -0.4623 H 1 <0> 0.0538 29 H5 -0.3214 1.5854 1.3117 H 1 <0> 0.0524 30 H6 0.6284 -0.5388 -0.6637 H 1 <0> 0.0616 31 H7 0.7007 -0.6648 1.1103 H 1 <0> 0.0598 32 H8 -1.7670 -0.4506 1.2260 H 1 <0> 0.0592 33 H9 -1.8392 -0.3246 -0.5480 H 1 <0> 0.0610 34 H10 -0.8171 -2.5748 -0.7494 H 1 <0> 0.0693 35 H11 -0.7449 -2.7008 1.0246 H 1 <0> 0.0604 36 H12 -3.2126 -2.4866 1.1403 H 1 <0> 0.0714 37 H13 -3.2848 -2.3607 -0.6337 H 1 <0> 0.0672 38 H14 -4.7334 -4.5566 1.1125 H 1 <0> 0.1153 39 H15 -4.0905 -5.8670 -1.5653 H 1 <0> 0.1266 40 H16 -6.6087 -5.8968 0.3477 H 1 <0> 0.1123 41 H17 -7.6504 -7.0785 -1.4773 H 1 <0> 0.1140 42 H18 -6.1633 -6.6951 -3.6213 H 1 <0> 0.0888 43 H19 -4.7459 -6.9283 -2.5701 H 1 <0> 0.0828 44 H20 -5.5836 -9.3656 -2.1399 H 1 <0> 0.1112 45 H21 -6.5182 -10.2464 -4.1804 H 1 <0> 0.1121 46 H22 -6.3824 -7.2322 -5.1275 H 1 <0> 0.1260 47 H23 -7.4273 -9.8047 -6.3890 H 1 <0> 0.1157 48 H24 -5.7163 -8.3502 -8.6086 H 1 <0> 0.0603 49 H25 -7.1255 -9.3958 -8.9070 H 1 <0> 0.0661 50 H26 -8.2741 -7.5209 -10.0533 H 1 <0> 0.0581 51 H27 -6.8649 -6.4753 -9.7550 H 1 <0> 0.0658 52 H28 -5.4397 -8.0208 -11.0698 H 1 <0> 0.0536 53 H29 -6.8489 -9.0665 -11.3682 H 1 <0> 0.0534 54 H30 -5.9977 -6.5102 -7.0232 H 1 <0> 0.3708 55 H31 -2.7265 -4.3597 -1.9261 H 1 <0> 0.3758 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 2 21 8 38 1 22 9 10 1 23 9 39 1 24 10 11 2 25 10 40 1 26 11 12 1 27 11 41 1 28 12 13 1 29 12 42 1 30 12 43 1 31 13 14 2 32 13 44 1 33 14 15 1 34 14 45 1 35 15 16 2 36 15 46 1 37 16 17 1 38 16 47 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC00901231 16 15 0 0 0 SMALL USER_CHARGES 1,3,4-trihydroxybutan-2-one @ATOM 1 C1 -1.5857 2.5063 1.4166 C.3 1 <0> 0.0498 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0823 3 H1 -1.2981 2.6873 -0.6438 H 1 <0> 0.1219 4 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3215 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4104 6 C4 1.2804 1.9746 0.0004 C.3 1 <0> 0.0370 7 O2 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5554 8 O3 -2.3822 1.0378 -0.3297 O.3 1 <0> -0.5319 9 O4 -2.7731 3.3011 1.3978 O.3 1 <0> -0.5589 10 H2 -1.7083 1.6866 2.1245 H 1 <0> 0.0584 11 H3 -0.7399 3.1239 1.7187 H 1 <0> 0.0639 12 H4 1.3177 2.5545 -0.8134 H 1 <0> 0.0769 13 H5 1.3381 2.5972 0.8933 H 1 <0> 0.0841 14 H6 3.2462 1.4886 -0.0209 H 1 <0> 0.3893 15 H7 -2.4713 0.2857 0.2715 H 1 <0> 0.3846 16 H8 -2.9973 3.6935 2.2527 H 1 <0> 0.3871 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 14 1 14 8 15 1 15 9 16 1 @MOLECULE ZINC00901232 16 15 0 0 0 SMALL USER_CHARGES 1,3,4-trihydroxybutan-2-one @ATOM 1 C1 -1.4929 -2.5636 1.4232 C.3 1 <0> 0.0501 2 C2 -1.6670 -2.0109 0.0072 C.3 1 <0> 0.0824 3 H1 -1.0175 -2.4585 -0.6075 H 1 <0> 0.1211 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.3223 5 O1 -2.3401 0.2465 0.0257 O.2 1 <0> -0.4115 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0373 7 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5556 8 O3 -2.9997 -2.2635 -0.4423 O.3 1 <0> -0.5323 9 O4 -1.6201 -3.9867 1.3981 O.3 1 <0> -0.5589 10 H2 -0.5064 -2.2935 1.7999 H 1 <0> 0.0637 11 H3 -2.2585 -2.1418 2.0745 H 1 <0> 0.0586 12 H4 0.4701 -0.3266 -0.8207 H 1 <0> 0.0770 13 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0844 14 H6 0.8606 1.8301 0.0037 H 1 <0> 0.3894 15 H7 -3.6838 -1.8585 0.1082 H 1 <0> 0.3849 16 H8 -1.5207 -4.4058 2.2638 H 1 <0> 0.3871 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 2 9 4 6 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 14 1 14 8 15 1 15 9 16 1 @MOLECULE ZINC08860448 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8681 2.5196 -1.2445 C.3 1 <0> -0.1536 2 C2 -1.5999 1.0179 -1.1270 C.3 1 <0> -0.1262 3 C3 -2.9292 0.2706 -1.0033 C.3 1 <0> -0.1204 4 C4 -2.6609 -1.2312 -0.8858 C.3 1 <0> -0.1181 5 C5 -3.9902 -1.9785 -0.7621 C.3 1 <0> -0.1450 6 C6 -3.7220 -3.4802 -0.6447 C.3 1 <0> 0.1354 7 H1 -3.0412 -3.6638 0.1866 H 1 <0> 0.1077 8 C7 -5.0205 -4.2048 -0.3999 C.2 1 <0> -0.1915 9 C8 -5.3928 -5.1969 -1.2085 C.2 1 <0> -0.1191 10 C9 -6.6549 -5.9011 -0.9706 C.2 1 <0> -0.1280 11 C10 -7.0317 -6.9052 -1.7889 C.2 1 <0> -0.1094 12 C11 -6.1788 -7.2911 -2.9154 C.2 1 <0> -0.1345 13 C12 -6.5511 -8.2832 -3.7240 C.2 1 <0> -0.1737 14 C13 -5.6735 -8.6803 -4.8830 C.3 1 <0> 0.1410 15 H2 -6.1917 -8.4723 -5.8191 H 1 <0> 0.1078 16 C14 -5.3586 -10.1750 -4.7956 C.3 1 <0> -0.1259 17 C15 -4.5847 -10.5976 -6.0176 C.2 1 <0> -0.1720 18 C16 -3.4525 -11.2432 -5.8851 C.2 1 <0> -0.1345 19 C17 -3.0079 -11.7130 -4.5240 C.3 1 <0> -0.1048 20 C18 -2.7047 -13.2118 -4.5757 C.3 1 <0> -0.0865 21 C19 -2.2533 -13.6888 -3.1938 C.3 1 <0> -0.1836 22 C20 -1.9547 -15.1650 -3.2448 C.2 1 <0> 0.4877 23 O1 -2.0903 -15.7787 -4.2895 O.co2 1 <0> -0.6994 24 O2 -1.5775 -15.7457 -2.2412 O.co2 1 <0> -0.7094 25 O3 -4.4561 -7.9335 -4.8363 O.3 1 <0> -0.5554 26 O4 -3.1327 -3.9551 -1.8568 O.3 1 <0> -0.5559 27 H3 -0.9211 3.0521 -1.3326 H 1 <0> 0.0529 28 H4 -2.4766 2.7120 -2.1281 H 1 <0> 0.0529 29 H5 -2.3976 2.8647 -0.3565 H 1 <0> 0.0524 30 H6 -1.0703 0.6728 -2.0151 H 1 <0> 0.0616 31 H7 -0.9913 0.8256 -0.2434 H 1 <0> 0.0606 32 H8 -3.4587 0.6156 -0.1153 H 1 <0> 0.0592 33 H9 -3.5377 0.4629 -1.8869 H 1 <0> 0.0599 34 H10 -2.1314 -1.5762 -1.7739 H 1 <0> 0.0696 35 H11 -2.0524 -1.4235 -0.0022 H 1 <0> 0.0615 36 H12 -4.5198 -1.6335 0.1259 H 1 <0> 0.0713 37 H13 -4.5988 -1.7862 -1.6457 H 1 <0> 0.0660 38 H14 -5.6495 -3.9202 0.4307 H 1 <0> 0.1160 39 H15 -4.7639 -5.4815 -2.0391 H 1 <0> 0.1261 40 H16 -7.2838 -5.6166 -0.1400 H 1 <0> 0.1151 41 H17 -7.9623 -7.4245 -1.6135 H 1 <0> 0.1164 42 H18 -5.2482 -6.7719 -3.0908 H 1 <0> 0.1258 43 H19 -7.4817 -8.8025 -3.5486 H 1 <0> 0.1180 44 H20 -4.7634 -10.3694 -3.9034 H 1 <0> 0.0842 45 H21 -6.2893 -10.7398 -4.7416 H 1 <0> 0.0778 46 H22 -4.9633 -10.3682 -7.0027 H 1 <0> 0.1046 47 H23 -2.8378 -11.4387 -6.7513 H 1 <0> 0.1071 48 H24 -2.1100 -11.1707 -4.2278 H 1 <0> 0.0642 49 H25 -3.8003 -11.5274 -3.7988 H 1 <0> 0.0675 50 H26 -3.6026 -13.7541 -4.8719 H 1 <0> 0.0584 51 H27 -1.9124 -13.3974 -5.3009 H 1 <0> 0.0589 52 H28 -1.3554 -13.1465 -2.8976 H 1 <0> 0.0551 53 H29 -3.0457 -13.5032 -2.4687 H 1 <0> 0.0540 54 H30 -3.9416 -8.0700 -4.0290 H 1 <0> 0.3751 55 H31 -3.6846 -3.8242 -2.6400 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 2 21 8 38 1 22 9 10 1 23 9 39 1 24 10 11 2 25 10 40 1 26 11 12 1 27 11 41 1 28 12 13 2 29 12 42 1 30 13 14 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 25 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC35051184 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5656 1.2353 -0.9941 C.3 1 <0> 0.0241 2 O1 -0.4073 -0.1699 -0.7886 O.3 1 <0> -0.3288 3 C2 0.3262 -0.5059 0.3908 C.3 1 <0> 0.0919 4 H1 1.0460 0.2830 0.6092 H 1 <0> 0.0644 5 C3 1.0670 -1.8289 0.1735 C.3 1 <0> 0.1130 6 H2 1.6658 -2.0605 1.0543 H 1 <0> 0.0696 7 C4 0.0418 -2.9435 -0.0568 C.3 1 <0> 0.0773 8 H3 0.5581 -3.8982 -0.1574 H 1 <0> 0.0504 9 C5 -0.9137 -3.0021 1.1379 C.3 1 <0> 0.2157 10 H4 -0.3535 -3.2491 2.0397 H 1 <0> 0.0431 11 O2 -1.5463 -1.7314 1.3030 O.3 1 <0> -0.3279 12 C6 -0.6401 -0.6571 1.5686 C.3 1 <0> 0.0103 13 H5 -0.0762 -0.8734 2.4759 H 1 <0> 0.0425 14 C7 -1.4143 0.6229 1.7509 C.2 1 <0> 0.5106 15 O3 -2.6206 0.6362 1.5740 O.co2 1 <0> -0.6359 16 O4 -0.8345 1.6452 2.0753 O.co2 1 <0> -0.7135 17 O5 -1.9071 -4.0026 0.9051 O.3 1 <0> -0.3026 18 C8 -2.7003 -4.3123 2.0527 C.3 1 <0> 0.0949 19 H6 -2.6974 -3.4640 2.7372 H 1 <0> 0.0873 20 C9 -2.1209 -5.5419 2.7588 C.3 1 <0> 0.0853 21 H7 -2.6959 -5.7488 3.6614 H 1 <0> 0.0708 22 C10 -2.2005 -6.7446 1.8135 C.3 1 <0> 0.0735 23 H8 -1.8412 -7.6362 2.3274 H 1 <0> 0.0517 24 C11 -3.6558 -6.9522 1.3859 C.3 1 <0> 0.2128 25 H9 -4.2633 -7.1792 2.2620 H 1 <0> 0.0411 26 O6 -4.1427 -5.7612 0.7641 O.3 1 <0> -0.3474 27 C12 -4.1367 -4.6122 1.6160 C.3 1 <0> 0.0349 28 H10 -4.7504 -4.8087 2.4951 H 1 <0> 0.0544 29 C13 -4.6927 -3.4273 0.8692 C.2 1 <0> 0.5173 30 O7 -4.9749 -3.5292 -0.3126 O.co2 1 <0> -0.6745 31 O8 -4.8605 -2.3667 1.4467 O.co2 1 <0> -0.6544 32 O9 -3.7302 -8.0381 0.4600 O.3 1 <0> -0.3772 33 C14 -5.0628 -8.3898 0.0825 C.3 1 <0> 0.0356 34 O10 -1.3929 -6.4999 0.6603 O.3 1 <0> -0.5134 35 O11 -0.7571 -5.2948 3.1069 O.3 1 <0> -0.5400 36 O12 -0.6983 -2.6729 -1.2489 O.3 1 <0> -0.5183 37 O13 1.9192 -1.7177 -0.9682 O.3 1 <0> -0.5423 38 H11 0.4153 1.7025 -1.0814 H 1 <0> 0.0179 39 H12 -1.1326 1.4071 -1.9091 H 1 <0> 0.0684 40 H13 -1.1003 1.6682 -0.1487 H 1 <0> 0.0693 41 H14 -5.6259 -8.6833 0.9684 H 1 <0> 0.0338 42 H15 -5.5455 -7.5329 -0.3874 H 1 <0> 0.0614 43 H16 -5.0335 -9.2215 -0.6215 H 1 <0> 0.0801 44 H17 -1.3964 -7.2222 0.0173 H 1 <0> 0.3683 45 H18 -0.3264 -6.0335 3.5584 H 1 <0> 0.3635 46 H19 -1.3671 -3.3397 -1.4565 H 1 <0> 0.3780 47 H20 2.4201 -2.5211 -1.1649 H 1 <0> 0.3631 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 37 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 17 1 18 11 12 1 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 1 23 17 18 1 24 18 19 1 25 18 27 1 26 18 20 1 27 20 21 1 28 20 22 1 29 20 35 1 30 22 23 1 31 22 24 1 32 22 34 1 33 24 25 1 34 24 26 1 35 24 32 1 36 26 27 1 37 27 28 1 38 27 29 1 39 29 30 2 40 29 31 1 41 32 33 1 42 33 41 1 43 33 42 1 44 33 43 1 45 34 44 1 46 35 45 1 47 36 46 1 48 37 47 1 @MOLECULE ZINC04096704 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0747 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1062 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0880 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0948 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0751 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0849 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0833 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0588 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0880 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2271 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1069 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3732 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.5647 14 O3 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5494 15 O4 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5623 16 O5 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5515 17 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.3807 18 C7 1.4155 3.4463 0.0071 C.3 1 <0> 0.2155 19 C8 2.8650 3.8641 -0.2538 C.3 1 <0> 0.0651 20 C9 3.7521 3.3348 0.8772 C.3 1 <0> 0.0868 21 C10 3.2260 3.8647 2.2146 C.3 1 <0> 0.0907 22 C11 1.7626 3.4469 2.3801 C.3 1 <0> 0.1030 23 O7 0.9990 3.9452 1.2798 O.3 1 <0> -0.3634 24 C12 1.2119 4.0234 3.6860 C.3 1 <0> 0.0886 25 O8 -0.1155 3.5386 3.8983 O.3 1 <0> -0.5671 26 O9 3.3207 5.2905 2.2338 O.3 1 <0> -0.5503 27 O10 5.0950 3.7821 0.6807 O.3 1 <0> -0.5627 28 O11 3.3027 3.3178 -1.4996 O.3 1 <0> -0.5527 29 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0788 30 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0699 31 H8 2.3653 -2.0531 0.1857 H 1 <0> 0.3886 32 H9 -0.2092 -4.2863 2.0604 H 1 <0> 0.3865 33 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3932 34 H11 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3935 35 H12 0.7730 3.8564 -0.7721 H 1 <0> 0.1056 36 H13 2.9299 4.9516 -0.2890 H 1 <0> 0.0932 37 H14 3.7263 2.2451 0.8812 H 1 <0> 0.0814 38 H15 3.8181 3.4485 3.0297 H 1 <0> 0.0802 39 H16 1.6958 2.3592 2.4060 H 1 <0> 0.0935 40 H17 1.8481 3.7157 4.5158 H 1 <0> 0.0615 41 H18 1.1958 5.1115 3.6245 H 1 <0> 0.0661 42 H19 -0.5280 3.8641 4.7100 H 1 <0> 0.3824 43 H20 4.2214 5.6263 2.1288 H 1 <0> 0.3872 44 H21 5.4895 3.4884 -0.1519 H 1 <0> 0.3932 45 H22 2.7814 3.6074 -2.2608 H 1 <0> 0.3859 @BOND 1 1 2 1 2 1 17 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 31 1 21 14 32 1 22 15 33 1 23 16 34 1 24 17 18 1 25 18 23 1 26 18 19 1 27 18 35 1 28 19 20 1 29 19 28 1 30 19 36 1 31 20 21 1 32 20 27 1 33 20 37 1 34 21 22 1 35 21 26 1 36 21 38 1 37 22 23 1 38 22 24 1 39 22 39 1 40 24 25 1 41 24 40 1 42 24 41 1 43 25 42 1 44 26 43 1 45 27 44 1 46 28 45 1 @MOLECULE ZINC35051186 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4790 1.0593 1.2702 C.3 1 <0> 0.0436 2 O1 -0.2989 0.3894 0.8223 O.3 1 <0> -0.3569 3 C2 0.3829 -0.3352 1.8480 C.3 1 <0> 0.0958 4 H1 0.1437 0.0968 2.8197 H 1 <0> 0.0786 5 C3 -0.0573 -1.8021 1.8175 C.3 1 <0> 0.0934 6 H2 0.1355 -2.2201 0.8295 H 1 <0> 0.0674 7 C4 0.7367 -2.5839 2.8685 C.3 1 <0> 0.0737 8 H3 0.4695 -3.6394 2.8160 H 1 <0> 0.0591 9 C5 2.2335 -2.4206 2.5918 C.3 1 <0> 0.2131 10 H4 2.4709 -2.8437 1.6157 H 1 <0> 0.0489 11 O2 2.5701 -1.0318 2.6039 O.3 1 <0> -0.3319 12 C6 1.8935 -0.2575 1.6115 C.3 1 <0> 0.0365 13 H5 2.1273 -0.6515 0.6225 H 1 <0> 0.0466 14 C7 2.3427 1.1783 1.6998 C.2 1 <0> 0.5068 15 O3 3.0839 1.5308 2.6014 O.co2 1 <0> -0.6485 16 O4 1.9650 1.9874 0.8696 O.co2 1 <0> -0.6919 17 O5 2.9818 -3.1014 3.6010 O.3 1 <0> -0.3035 18 C8 4.3698 -3.2491 3.2952 C.3 1 <0> 0.0942 19 H6 4.6680 -2.4850 2.5773 H 1 <0> 0.0882 20 C9 4.6174 -4.6375 2.6974 C.3 1 <0> 0.0858 21 H7 5.6667 -4.7325 2.4182 H 1 <0> 0.0720 22 C10 4.2668 -5.7012 3.7424 C.3 1 <0> 0.0734 23 H8 4.4923 -6.6907 3.3448 H 1 <0> 0.0525 24 C11 5.0957 -5.4565 5.0060 C.3 1 <0> 0.2126 25 H9 6.1551 -5.5598 4.7715 H 1 <0> 0.0417 26 O6 4.8417 -4.1371 5.4927 O.3 1 <0> -0.3476 27 C12 5.1948 -3.0976 4.5759 C.3 1 <0> 0.0343 28 H10 6.2555 -3.1700 4.3357 H 1 <0> 0.0555 29 C13 4.9112 -1.7558 5.2006 C.2 1 <0> 0.5165 30 O7 4.3534 -1.6930 6.2829 O.co2 1 <0> -0.6747 31 O8 5.2395 -0.7331 4.6237 O.co2 1 <0> -0.6534 32 O9 4.7336 -6.4113 6.0057 O.3 1 <0> -0.3773 33 C14 5.5298 -6.3428 7.1904 C.3 1 <0> 0.0355 34 O10 2.8757 -5.6194 4.0590 O.3 1 <0> -0.5143 35 O11 3.7971 -4.8130 1.5404 O.3 1 <0> -0.5402 36 O12 0.4325 -2.0785 4.1701 O.3 1 <0> -0.5417 37 O13 -1.4536 -1.8883 2.1089 O.3 1 <0> -0.5477 38 H11 -1.2322 1.7058 2.1125 H 1 <0> 0.0350 39 H12 -1.8860 1.6609 0.4575 H 1 <0> 0.0699 40 H13 -2.2188 0.3223 1.5825 H 1 <0> 0.0394 41 H14 6.5745 -6.5229 6.9369 H 1 <0> 0.0341 42 H15 5.4299 -5.3543 7.6386 H 1 <0> 0.0614 43 H16 5.1923 -7.0990 7.8992 H 1 <0> 0.0802 44 H17 2.5832 -6.2656 4.7161 H 1 <0> 0.3685 45 H18 3.9029 -5.6724 1.1100 H 1 <0> 0.3645 46 H19 0.9013 -2.5286 4.8862 H 1 <0> 0.3876 47 H20 -1.8009 -2.7908 2.1065 H 1 <0> 0.3634 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 37 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 17 1 18 11 12 1 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 1 23 17 18 1 24 18 19 1 25 18 27 1 26 18 20 1 27 20 21 1 28 20 22 1 29 20 35 1 30 22 23 1 31 22 24 1 32 22 34 1 33 24 25 1 34 24 26 1 35 24 32 1 36 26 27 1 37 27 28 1 38 27 29 1 39 29 30 2 40 29 31 1 41 32 33 1 42 33 41 1 43 33 42 1 44 33 43 1 45 34 44 1 46 35 45 1 47 36 46 1 48 37 47 1 @MOLECULE ZINC04095788 29 30 0 0 0 SMALL USER_CHARGES 5-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-pyrimidine-2,4-dione @ATOM 1 C1 2.4494 0.7944 0.1042 C.2 1 <0> 0.2012 2 C2 1.3931 1.6286 -0.0025 C.2 1 <0> -0.2676 3 C3 1.6237 3.0206 -0.1185 C.2 1 <0> 0.5594 4 O1 0.6869 3.7932 -0.2110 O.2 1 <0> -0.4971 5 N1 2.8903 3.4831 -0.1251 N.am 1 <0> -0.6624 6 H1 3.0615 4.4650 -0.2066 H 1 <0> 0.4399 7 C4 3.9251 2.6285 -0.0224 C.2 1 <0> 0.6984 8 O2 5.0618 3.0600 -0.0303 O.2 1 <0> -0.5369 9 N2 3.7194 1.3036 0.0883 N.am 1 <0> -0.6385 10 H2 4.5019 0.6851 0.1596 H 1 <0> 0.4478 11 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1586 12 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0973 13 C6 -0.7810 1.6064 1.2430 C.3 1 <0> 0.0929 14 H4 -0.3467 2.5415 1.5967 H 1 <0> 0.0848 15 C7 -2.2180 1.8394 0.7168 C.3 1 <0> 0.0472 16 H5 -2.4936 2.8897 0.8120 H 1 <0> 0.0807 17 C8 -2.1442 1.4320 -0.7715 C.3 1 <0> 0.0476 18 H6 -2.4568 0.3956 -0.8989 H 1 <0> 0.0888 19 O3 -0.7528 1.5848 -1.1273 O.3 1 <0> -0.3294 20 C9 -3.0161 2.3586 -1.6212 C.3 1 <0> 0.0810 21 O4 -2.9676 1.9390 -2.9864 O.3 1 <0> -0.5642 22 O5 -3.1504 1.0129 1.4165 O.3 1 <0> -0.5460 23 O6 -0.7791 0.6269 2.2834 O.3 1 <0> -0.5438 24 H7 2.2928 -0.2701 0.1977 H 1 <0> 0.1861 25 H8 -4.0453 2.3170 -1.2647 H 1 <0> 0.0594 26 H9 -2.6452 3.3805 -1.5418 H 1 <0> 0.0602 27 H10 -3.4988 2.4827 -3.5841 H 1 <0> 0.3828 28 H11 -4.0572 1.0767 1.0867 H 1 <0> 0.3837 29 H12 -1.2481 0.9017 3.0832 H 1 <0> 0.3883 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 11 12 1 14 11 19 1 15 11 13 1 16 13 14 1 17 13 15 1 18 13 23 1 19 15 16 1 20 15 17 1 21 15 22 1 22 17 18 1 23 17 19 1 24 17 20 1 25 20 21 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 29 1 @MOLECULE ZINC35051188 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5656 1.2353 -0.9941 C.3 1 <0> 0.0248 2 O1 -0.4073 -0.1699 -0.7886 O.3 1 <0> -0.3393 3 C2 0.3262 -0.5059 0.3908 C.3 1 <0> 0.0908 4 H1 1.0460 0.2830 0.6092 H 1 <0> 0.0663 5 C3 1.0670 -1.8289 0.1735 C.3 1 <0> 0.1119 6 H2 1.7158 -1.7446 -0.6983 H 1 <0> 0.0665 7 C4 0.0418 -2.9435 -0.0568 C.3 1 <0> 0.0777 8 H3 0.5581 -3.8982 -0.1574 H 1 <0> 0.0503 9 C5 -0.9137 -3.0021 1.1379 C.3 1 <0> 0.2196 10 H4 -0.3535 -3.2491 2.0397 H 1 <0> 0.0502 11 O2 -1.5463 -1.7314 1.3030 O.3 1 <0> -0.3320 12 C6 -0.6401 -0.6571 1.5686 C.3 1 <0> 0.0168 13 H5 -0.0762 -0.8734 2.4759 H 1 <0> 0.0489 14 C7 -1.4143 0.6229 1.7509 C.2 1 <0> 0.5072 15 O3 -2.6206 0.6362 1.5740 O.co2 1 <0> -0.6403 16 O4 -0.8345 1.6452 2.0753 O.co2 1 <0> -0.7160 17 O5 -1.9071 -4.0026 0.9051 O.3 1 <0> -0.3070 18 C8 -2.7003 -4.3123 2.0527 C.3 1 <0> 0.0961 19 H6 -2.6974 -3.4640 2.7372 H 1 <0> 0.0866 20 C9 -2.1209 -5.5419 2.7588 C.3 1 <0> 0.0852 21 H7 -2.6959 -5.7488 3.6614 H 1 <0> 0.0699 22 C10 -2.2005 -6.7446 1.8135 C.3 1 <0> 0.0739 23 H8 -1.8412 -7.6362 2.3274 H 1 <0> 0.0514 24 C11 -3.6558 -6.9522 1.3859 C.3 1 <0> 0.2128 25 H9 -4.2633 -7.1792 2.2620 H 1 <0> 0.0409 26 O6 -4.1427 -5.7612 0.7641 O.3 1 <0> -0.3477 27 C12 -4.1367 -4.6122 1.6160 C.3 1 <0> 0.0349 28 H10 -4.7504 -4.8087 2.4951 H 1 <0> 0.0538 29 C13 -4.6927 -3.4273 0.8692 C.2 1 <0> 0.5175 30 O7 -4.9749 -3.5292 -0.3126 O.co2 1 <0> -0.6757 31 O8 -4.8605 -2.3667 1.4467 O.co2 1 <0> -0.6540 32 O9 -3.7302 -8.0381 0.4600 O.3 1 <0> -0.3774 33 C14 -5.0628 -8.3898 0.0825 C.3 1 <0> 0.0356 34 O10 -1.3929 -6.4999 0.6603 O.3 1 <0> -0.5132 35 O11 -0.7571 -5.2948 3.1069 O.3 1 <0> -0.5376 36 O12 -0.6983 -2.6729 -1.2489 O.3 1 <0> -0.5282 37 O13 1.8536 -2.1315 1.3274 O.3 1 <0> -0.5492 38 H11 0.4153 1.7025 -1.0814 H 1 <0> 0.0192 39 H12 -1.1326 1.4071 -1.9091 H 1 <0> 0.0718 40 H13 -1.1003 1.6682 -0.1487 H 1 <0> 0.0732 41 H14 -5.6259 -8.6833 0.9684 H 1 <0> 0.0337 42 H15 -5.5455 -7.5329 -0.3874 H 1 <0> 0.0613 43 H16 -5.0335 -9.2215 -0.6215 H 1 <0> 0.0799 44 H17 -1.3964 -7.2222 0.0173 H 1 <0> 0.3676 45 H18 -0.3264 -6.0335 3.5584 H 1 <0> 0.3626 46 H19 -1.3671 -3.3397 -1.4565 H 1 <0> 0.3844 47 H20 2.3508 -2.9580 1.2588 H 1 <0> 0.3741 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 37 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 17 1 18 11 12 1 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 1 23 17 18 1 24 18 19 1 25 18 27 1 26 18 20 1 27 20 21 1 28 20 22 1 29 20 35 1 30 22 23 1 31 22 24 1 32 22 34 1 33 24 25 1 34 24 26 1 35 24 32 1 36 26 27 1 37 27 28 1 38 27 29 1 39 29 30 2 40 29 31 1 41 32 33 1 42 33 41 1 43 33 42 1 44 33 43 1 45 34 44 1 46 35 45 1 47 36 46 1 48 37 47 1 @MOLECULE ZINC00163492 20 21 0 0 0 SMALL USER_CHARGES 2-(1H-indol-3-yl)acetonitrile @ATOM 1 C1 -0.6341 -2.3075 -0.0043 C.ar 1 <0> -0.1417 2 C2 0.7038 -2.6781 -0.0190 C.ar 1 <0> -0.0975 3 C3 1.6972 -1.7238 -0.0234 C.ar 1 <0> -0.1284 4 C4 1.3591 -0.3743 -0.0129 C.ar 1 <0> 0.0942 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0976 6 C6 -0.9886 -0.9881 0.0066 C.ar 1 <0> -0.0731 7 C7 -0.0178 1.4606 0.0101 C.2 1 <0> -0.1868 8 C8 1.2605 1.8705 0.0001 C.2 1 <0> 0.0771 9 N1 2.0972 0.7879 -0.0137 N.pl3 1 <0> -0.5925 10 H1 3.0662 0.8327 -0.0227 H 1 <0> 0.4191 11 C9 -1.2412 2.3405 0.0209 C.3 1 <0> 0.0543 12 C10 -1.7033 2.5213 1.4068 C.1 1 <0> 0.2077 13 N2 -2.0599 2.6608 2.4763 N.1 1 <0> -0.4369 14 H2 -1.4007 -3.0682 -0.0007 H 1 <0> 0.1239 15 H3 0.9683 -3.7251 -0.0268 H 1 <0> 0.1265 16 H4 2.7350 -2.0223 -0.0346 H 1 <0> 0.1210 17 H5 -2.0314 -0.7072 0.0183 H 1 <0> 0.1222 18 H6 1.5809 2.9018 0.0022 H 1 <0> 0.1754 19 H7 -0.9945 3.3111 -0.4094 H 1 <0> 0.1171 20 H8 -2.0306 1.8724 -0.5672 H 1 <0> 0.1162 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 18 1 17 9 10 1 18 11 12 1 19 11 19 1 20 11 20 1 21 12 13 3 @MOLECULE ZINC04095790 28 28 0 0 0 SMALL USER_CHARGES 2,6-bis(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0173 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0629 3 H1 -1.9435 -0.1825 0.9098 H 1 <0> 0.1135 4 C3 -1.4128 -2.0644 0.0030 C.3 1 <0> 0.0477 5 H2 -0.8479 -2.4267 0.8620 H 1 <0> 0.0747 6 C4 -0.7479 -2.5501 -1.2887 C.3 1 <0> 0.0820 7 H3 0.2885 -2.2135 -1.3141 H 1 <0> 0.0893 8 C5 -1.5044 -1.9711 -2.4882 C.3 1 <0> 0.1133 9 H4 -2.5273 -2.3475 -2.4899 H 1 <0> 0.0923 10 C6 -1.5213 -0.4439 -2.3821 C.3 1 <0> 0.3017 11 O1 -2.1247 -0.0604 -1.1448 O.3 1 <0> -0.3501 12 C7 -2.3267 0.1394 -3.5449 C.3 1 <0> 0.0695 13 O2 -2.3435 1.5648 -3.4449 O.3 1 <0> -0.5636 14 O3 -0.1822 0.0522 -2.4333 O.3 1 <0> -0.5539 15 O4 -0.8509 -2.3584 -3.6986 O.3 1 <0> -0.5485 16 O5 -0.7884 -3.9775 -1.3417 O.3 1 <0> -0.5535 17 O6 -2.7515 -2.5603 0.0667 O.3 1 <0> -0.5422 18 O7 -0.0174 1.4248 -0.0006 O.3 1 <0> -0.5615 19 H5 0.5147 -0.3621 -0.8908 H 1 <0> 0.1050 20 H6 0.5269 -0.3586 0.8891 H 1 <0> 0.0424 21 H7 -1.8663 -0.1532 -4.4886 H 1 <0> 0.0806 22 H8 -3.3479 -0.2396 -3.5058 H 1 <0> 0.0615 23 H9 -2.8376 2.0028 -4.1514 H 1 <0> 0.3863 24 H10 -0.1168 1.0150 -2.3704 H 1 <0> 0.3944 25 H11 -0.8039 -3.3151 -3.8314 H 1 <0> 0.3904 26 H12 -0.3277 -4.4115 -0.6106 H 1 <0> 0.3853 27 H13 -3.2349 -2.2870 0.8583 H 1 <0> 0.3825 28 H14 0.8605 1.8301 -0.0074 H 1 <0> 0.3808 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 15 1 17 10 11 1 18 10 12 1 19 10 14 1 20 12 13 1 21 12 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 28 18 28 1 @MOLECULE ZINC35051190 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5090 1.0512 1.2242 C.3 1 <0> 0.0364 2 O1 -0.2892 0.4429 0.7954 O.3 1 <0> -0.3452 3 C2 0.3835 -0.2945 1.8181 C.3 1 <0> 0.0950 4 H1 0.1510 0.1376 2.7914 H 1 <0> 0.0826 5 C3 -0.0770 -1.7550 1.7833 C.3 1 <0> 0.0905 6 H2 -1.1424 -1.8069 2.0078 H 1 <0> 0.0590 7 C4 0.7069 -2.5511 2.8311 C.3 1 <0> 0.0729 8 H3 0.4252 -3.6026 2.7754 H 1 <0> 0.0590 9 C5 2.2056 -2.4077 2.5534 C.3 1 <0> 0.2171 10 H4 2.4363 -2.8308 1.5758 H 1 <0> 0.0557 11 O2 2.5614 -1.0238 2.5698 O.3 1 <0> -0.3349 12 C6 1.8947 -0.2369 1.5805 C.3 1 <0> 0.0409 13 H5 2.1223 -0.6309 0.5900 H 1 <0> 0.0535 14 C7 2.3639 1.1922 1.6731 C.2 1 <0> 0.5034 15 O3 3.1085 1.5321 2.5767 O.co2 1 <0> -0.6522 16 O4 1.9990 2.0086 0.8443 O.co2 1 <0> -0.6943 17 O5 2.9453 -3.1021 3.5598 O.3 1 <0> -0.3078 18 C8 4.3307 -3.2688 3.2518 C.3 1 <0> 0.0955 19 H6 4.6368 -2.5124 2.5292 H 1 <0> 0.0875 20 C9 4.5594 -4.6634 2.6609 C.3 1 <0> 0.0859 21 H7 5.6069 -4.7731 2.3800 H 1 <0> 0.0711 22 C10 4.1979 -5.7170 3.7124 C.3 1 <0> 0.0737 23 H8 4.4101 -6.7114 3.3196 H 1 <0> 0.0521 24 C11 5.0325 -5.4760 4.9729 C.3 1 <0> 0.2126 25 H9 6.0901 -5.5938 4.7367 H 1 <0> 0.0415 26 O6 4.7962 -4.1510 5.4530 O.3 1 <0> -0.3479 27 C12 5.1604 -3.1209 4.5299 C.3 1 <0> 0.0340 28 H10 6.2196 -3.2079 4.2878 H 1 <0> 0.0549 29 C13 4.8950 -1.7723 5.1480 C.2 1 <0> 0.5168 30 O7 4.3423 -1.6967 6.2321 O.co2 1 <0> -0.6760 31 O8 5.2330 -0.7569 4.5639 O.co2 1 <0> -0.6524 32 O9 4.6608 -6.4209 5.9785 O.3 1 <0> -0.3775 33 C14 5.4604 -6.3560 7.1610 C.3 1 <0> 0.0356 34 O10 2.8086 -5.6160 4.0315 O.3 1 <0> -0.5141 35 O11 3.7345 -4.8347 1.5067 O.3 1 <0> -0.5379 36 O12 0.4110 -2.0458 4.1346 O.3 1 <0> -0.5512 37 O13 0.1651 -2.3017 0.4854 O.3 1 <0> -0.5375 38 H11 -1.3152 1.6818 2.0919 H 1 <0> 0.0384 39 H12 -1.9152 1.6598 0.4162 H 1 <0> 0.0762 40 H13 -2.2272 0.2761 1.4915 H 1 <0> 0.0232 41 H14 6.5022 -6.5506 6.9063 H 1 <0> 0.0340 42 H15 5.3739 -5.3639 7.6042 H 1 <0> 0.0613 43 H16 5.1150 -7.1041 7.8746 H 1 <0> 0.0800 44 H17 2.5095 -6.2551 4.6928 H 1 <0> 0.3678 45 H18 3.8285 -5.6977 1.0807 H 1 <0> 0.3636 46 H19 0.8740 -2.5047 4.8488 H 1 <0> 0.3936 47 H20 -0.1032 -3.2260 0.3916 H 1 <0> 0.3639 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 4 1 7 3 12 1 8 3 5 1 9 5 6 1 10 5 7 1 11 5 37 1 12 7 8 1 13 7 9 1 14 7 36 1 15 9 10 1 16 9 11 1 17 9 17 1 18 11 12 1 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 1 23 17 18 1 24 18 19 1 25 18 27 1 26 18 20 1 27 20 21 1 28 20 22 1 29 20 35 1 30 22 23 1 31 22 24 1 32 22 34 1 33 24 25 1 34 24 26 1 35 24 32 1 36 26 27 1 37 27 28 1 38 27 29 1 39 29 30 2 40 29 31 1 41 32 33 1 42 33 41 1 43 33 42 1 44 33 43 1 45 34 44 1 46 35 45 1 47 36 46 1 48 37 47 1 @MOLECULE ZINC02040854 30 30 0 0 0 SMALL USER_CHARGES 2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 -2.3968 1.3431 -3.0821 C.2 1 <0> -0.0240 2 C2 -2.0672 0.5476 -2.0466 C.2 1 <0> -0.0078 3 N1 -1.4032 -0.5289 -2.5700 N.pl3 1 <0> -0.5735 4 H1 -1.0305 -1.3026 -2.0577 H 1 <0> 0.4183 5 C3 -1.3454 -0.3510 -3.9074 C.2 1 <0> 0.1695 6 N2 -1.9389 0.7723 -4.2061 N.2 1 <0> -0.4912 7 C4 -2.3758 0.7923 -0.5920 C.3 1 <0> -0.0393 8 C5 -1.2896 1.6810 0.0173 C.3 1 <0> 0.1065 9 H2 -1.1985 2.5963 -0.5676 H 1 <0> 0.0991 10 C6 -1.6608 2.0266 1.4364 C.2 1 <0> 0.4580 11 O1 -0.9322 1.7082 2.3461 O.co2 1 <0> -0.6320 12 N3 -0.0111 0.9658 0.0074 N.am 1 <0> -0.6857 13 C7 1.1468 1.6555 -0.0000 C.2 1 <0> 0.5177 14 O2 1.1304 2.8682 0.0067 O.2 1 <0> -0.5368 15 C8 2.4620 0.9199 -0.0165 C.3 1 <0> -0.1736 16 C9 3.6112 1.9298 -0.0221 C.3 1 <0> 0.0118 17 H3 -2.9335 2.2782 -3.0183 H 1 <0> 0.1705 18 H4 -0.8848 -1.0265 -4.6130 H 1 <0> 0.2034 19 H5 -2.4062 -0.1596 -0.0619 H 1 <0> 0.0716 20 H6 -3.3426 1.2881 -0.5041 H 1 <0> 0.1183 21 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3895 22 H8 2.5367 0.2893 0.8694 H 1 <0> 0.1150 23 H9 2.5197 0.2988 -0.9104 H 1 <0> 0.1080 24 H10 3.5365 2.5604 -0.9080 H 1 <0> 0.1399 25 H11 3.5535 2.5509 0.8719 H 1 <0> 0.1460 26 H12 5.6686 1.8583 -0.0421 H 1 <0> 0.4409 27 H13 4.9594 0.5729 0.7392 H 1 <0> 0.4358 28 O3 -2.8010 2.6882 1.6897 O.co2 1 <0> -0.7475 29 N4 4.8911 1.2005 -0.0602 N.4 1 <0> -0.6446 30 H14 4.9393 0.6484 -0.9246 H 1 <0> 0.4360 @BOND 1 1 6 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 18 1 10 7 8 1 11 7 19 1 12 7 20 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 2 17 10 28 1 18 12 13 am 19 12 21 1 20 13 14 2 21 13 15 1 22 15 16 1 23 15 22 1 24 15 23 1 25 16 24 1 26 16 25 1 27 16 29 1 28 26 29 1 29 27 29 1 30 29 30 1 @MOLECULE ZINC31356923 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1574 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0834 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0746 4 C3 -1.2090 -1.4000 0.0381 C.3 1 <0> -0.1164 5 C4 -1.9539 -1.2570 -1.2906 C.3 1 <0> -0.1220 6 C5 -3.2395 -2.0854 -1.2462 C.3 1 <0> -0.1150 7 C6 -3.9845 -1.9424 -2.5749 C.3 1 <0> -0.0983 8 C7 -5.2038 -2.8667 -2.5780 C.3 1 <0> -0.1490 9 C8 -4.4427 -0.4931 -2.7494 C.3 1 <0> -0.1493 10 C9 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0713 11 H2 0.2964 -0.5317 2.1468 H 1 <0> 0.0711 12 C10 1.3128 -2.2995 1.3655 C.3 1 <0> -0.1189 13 C11 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1173 14 C12 3.1605 -0.9132 2.0549 C.3 1 <0> -0.0605 15 H3 2.9173 -0.8768 3.1168 H 1 <0> 0.0848 16 C13 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0512 17 C14 2.2015 1.3600 1.8373 C.3 1 <0> -0.1080 18 C15 3.5883 1.9665 1.5650 C.3 1 <0> -0.1189 19 C16 4.7064 1.1167 2.1657 C.3 1 <0> -0.0902 20 C17 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0783 21 C18 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1450 22 C19 6.8394 -0.5043 1.0783 C.2 1 <0> -0.1084 23 C20 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0897 24 C21 7.6338 -2.7091 0.2017 C.3 1 <0> -0.1141 25 C22 8.8077 -3.5170 0.7643 C.3 1 <0> 0.1083 26 H4 8.8135 -3.4386 1.8515 H 1 <0> 0.0565 27 C23 10.1244 -2.9734 0.2084 C.3 1 <0> -0.1114 28 C24 10.3642 -1.5550 0.7354 C.3 1 <0> -0.0796 29 C25 9.1839 -0.6891 0.3280 C.2 1 <0> -0.0915 30 C26 9.3504 0.5171 -0.2143 C.2 1 <0> -0.1794 31 O1 8.6645 -4.8881 0.3877 O.3 1 <0> -0.5674 32 C27 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1526 33 H5 0.6390 1.5032 -0.1460 H 1 <0> 0.0645 34 H6 -0.8511 1.0844 -1.0249 H 1 <0> 0.0538 35 H7 -0.8703 1.2093 0.7506 H 1 <0> 0.0522 36 H8 -0.9603 -2.4481 0.2043 H 1 <0> 0.0620 37 H9 -1.8429 -1.0438 0.8502 H 1 <0> 0.0590 38 H10 -2.2027 -0.2089 -1.4567 H 1 <0> 0.0660 39 H11 -1.3201 -1.6132 -2.1026 H 1 <0> 0.0583 40 H12 -2.9908 -3.1336 -1.0800 H 1 <0> 0.0595 41 H13 -3.8734 -1.7292 -0.4341 H 1 <0> 0.0602 42 H14 -3.3201 -2.2147 -3.3951 H 1 <0> 0.0676 43 H15 -5.8681 -2.5944 -1.7579 H 1 <0> 0.0535 44 H16 -5.7345 -2.7648 -3.5246 H 1 <0> 0.0534 45 H17 -4.8774 -3.8992 -2.4537 H 1 <0> 0.0533 46 H18 -3.5740 0.1653 -2.7472 H 1 <0> 0.0561 47 H19 -4.9734 -0.3913 -3.6960 H 1 <0> 0.0521 48 H20 -5.1070 -0.2209 -1.9292 H 1 <0> 0.0532 49 H21 0.8733 -2.7613 2.2496 H 1 <0> 0.0626 50 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0671 51 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0633 52 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0701 53 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0709 54 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0621 55 H27 3.7382 2.0409 0.4879 H 1 <0> 0.0682 56 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0620 57 H29 5.6665 1.4673 1.7871 H 1 <0> 0.0711 58 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0709 59 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1184 60 H32 7.0129 0.5328 1.3246 H 1 <0> 0.1184 61 H33 6.7000 -3.0682 0.6345 H 1 <0> 0.0766 62 H34 7.6012 -2.8152 -0.8826 H 1 <0> 0.0817 63 H35 10.9443 -3.6198 0.5217 H 1 <0> 0.0743 64 H36 10.0768 -2.9522 -0.8803 H 1 <0> 0.0712 65 H37 10.4503 -1.5766 1.8218 H 1 <0> 0.0771 66 H38 11.2795 -1.1521 0.3019 H 1 <0> 0.0780 67 H39 8.4899 1.1082 -0.4911 H 1 <0> 0.1008 68 H40 10.3458 0.9033 -0.3769 H 1 <0> 0.1044 69 H41 7.8522 -5.3018 0.7102 H 1 <0> 0.3784 70 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0615 71 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0616 72 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 20 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 57 1 48 19 58 1 49 20 21 2 50 21 22 1 51 21 59 1 52 22 23 2 53 22 60 1 54 23 29 1 55 23 24 1 56 24 25 1 57 24 61 1 58 24 62 1 59 25 26 1 60 25 27 1 61 25 31 1 62 27 28 1 63 27 63 1 64 27 64 1 65 28 29 1 66 28 65 1 67 28 66 1 68 29 30 2 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 @MOLECULE ZINC08860450 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2042 1.5453 -0.6366 C.3 1 <0> -0.1546 2 C2 -0.1649 0.0158 -0.6247 C.3 1 <0> -0.1251 3 C3 -1.5661 -0.5282 -0.3393 C.3 1 <0> -0.1224 4 C4 -1.5268 -2.0576 -0.3274 C.3 1 <0> -0.1133 5 C5 -2.9281 -2.6016 -0.0420 C.3 1 <0> -0.1033 6 C6 -2.8894 -4.1080 -0.0303 C.2 1 <0> -0.1603 7 C7 -3.3764 -4.7678 0.9913 C.2 1 <0> -0.1529 8 C8 -4.1261 -4.0347 2.0736 C.3 1 <0> -0.1297 9 C9 -5.4957 -4.6858 2.2761 C.3 1 <0> 0.1452 10 H1 -6.0269 -4.7179 1.3249 H 1 <0> 0.1004 11 C10 -6.2928 -3.8804 3.2696 C.2 1 <0> -0.1950 12 C11 -7.4579 -3.3422 2.9095 C.2 1 <0> -0.0984 13 C12 -8.2326 -2.5595 3.8752 C.2 1 <0> -0.1388 14 C13 -9.4118 -2.0148 3.5107 C.2 1 <0> -0.0966 15 C14 -10.1865 -1.2320 4.4764 C.2 1 <0> -0.1444 16 C15 -11.3516 -0.6939 4.1163 C.2 1 <0> -0.1593 17 C16 -12.1487 0.1115 5.1098 C.3 1 <0> 0.1312 18 H2 -13.0881 -0.3993 5.3213 H 1 <0> 0.1113 19 C17 -12.4407 1.4957 4.5271 C.3 1 <0> -0.1456 20 C18 -13.3540 2.2684 5.4810 C.3 1 <0> -0.0895 21 C19 -13.6460 3.6526 4.8982 C.3 1 <0> -0.1839 22 C20 -14.5455 4.4136 5.8377 C.2 1 <0> 0.4873 23 O1 -14.9184 3.8968 6.8771 O.co2 1 <0> -0.6979 24 O2 -14.9003 5.5461 5.5585 O.co2 1 <0> -0.7098 25 O3 -11.4002 0.2519 6.3190 O.3 1 <0> -0.5540 26 O4 -5.3227 -6.0154 2.7702 O.3 1 <0> -0.5565 27 H3 0.7941 1.9328 -0.8399 H 1 <0> 0.0528 28 H4 -0.8907 1.8850 -1.4121 H 1 <0> 0.0537 29 H5 -0.5439 1.9076 0.3336 H 1 <0> 0.0541 30 H6 0.1749 -0.3465 -1.5950 H 1 <0> 0.0598 31 H7 0.5217 -0.3240 0.1507 H 1 <0> 0.0600 32 H8 -1.9059 -0.1659 0.6309 H 1 <0> 0.0618 33 H9 -2.2527 -0.1884 -1.1148 H 1 <0> 0.0618 34 H10 -1.1871 -2.4199 -1.2977 H 1 <0> 0.0609 35 H11 -0.8403 -2.3974 0.4480 H 1 <0> 0.0612 36 H12 -3.2678 -2.2393 0.9282 H 1 <0> 0.0756 37 H13 -3.6146 -2.2618 -0.8175 H 1 <0> 0.0690 38 H14 -2.4601 -4.6437 -0.8641 H 1 <0> 0.1084 39 H15 -3.2407 -5.8372 1.0577 H 1 <0> 0.1126 40 H16 -3.5600 -4.0824 3.0039 H 1 <0> 0.0736 41 H17 -4.2586 -2.9928 1.7820 H 1 <0> 0.0878 42 H18 -5.9201 -3.7393 4.2734 H 1 <0> 0.1146 43 H19 -7.8307 -3.4833 1.9058 H 1 <0> 0.1135 44 H20 -7.8599 -2.4184 4.8789 H 1 <0> 0.1159 45 H21 -9.7845 -2.1559 2.5070 H 1 <0> 0.1133 46 H22 -9.8138 -1.0909 5.4802 H 1 <0> 0.1229 47 H23 -11.7244 -0.8350 3.1125 H 1 <0> 0.1177 48 H24 -11.5054 2.0405 4.3985 H 1 <0> 0.0605 49 H25 -12.9334 1.3866 3.5609 H 1 <0> 0.0668 50 H26 -14.2893 1.7236 5.6095 H 1 <0> 0.0586 51 H27 -12.8612 2.3774 6.4471 H 1 <0> 0.0660 52 H28 -12.7107 4.1973 4.7696 H 1 <0> 0.0536 53 H29 -14.1387 3.5435 3.9321 H 1 <0> 0.0536 54 H30 -10.5503 0.6990 6.2058 H 1 <0> 0.3714 55 H31 -4.8563 -6.0631 3.6160 H 1 <0> 0.3744 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 1 25 9 11 1 26 9 26 1 27 11 12 2 28 11 42 1 29 12 13 1 30 12 43 1 31 13 14 2 32 13 44 1 33 14 15 1 34 14 45 1 35 15 16 2 36 15 46 1 37 16 17 1 38 16 47 1 39 17 18 1 40 17 19 1 41 17 25 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC04095793 45 46 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -4.8560 -0.3457 -0.0477 C.3 1 <0> 0.0966 2 C2 -3.8066 -0.3127 1.0652 C.3 1 <0> 0.1068 3 H1 -3.4053 -1.3148 1.2163 H 1 <0> 0.0769 4 C3 -4.4537 0.1791 2.3626 C.3 1 <0> 0.0863 5 H2 -5.2318 -0.5199 2.6693 H 1 <0> 0.0807 6 C4 -3.3844 0.2668 3.4560 C.3 1 <0> 0.0861 7 H3 -2.9818 -0.7268 3.6528 H 1 <0> 0.0724 8 C5 -2.2589 1.1909 2.9811 C.3 1 <0> 0.0602 9 H4 -2.6518 2.1966 2.8319 H 1 <0> 0.0886 10 C6 -1.6966 0.6601 1.6598 C.3 1 <0> 0.2280 11 H5 -1.2673 -0.3292 1.8188 H 1 <0> 0.0554 12 O1 -2.7485 0.5741 0.6963 O.3 1 <0> -0.3225 13 O2 -0.6839 1.5478 1.1819 O.3 1 <0> -0.3493 14 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0854 15 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0786 16 C8 1.4231 1.6170 -0.0028 C.3 1 <0> 0.0977 17 H7 1.4082 2.7059 0.0440 H 1 <0> 0.0885 18 O3 2.0745 1.2006 -1.2046 O.3 1 <0> -0.3739 19 C9 1.4598 1.6861 -2.3999 C.3 1 <0> 0.2249 20 H8 2.0261 1.3422 -3.2654 H 1 <0> 0.1051 21 C10 0.0255 1.1577 -2.4853 C.3 1 <0> 0.0603 22 H9 0.0411 0.0693 -2.5417 H 1 <0> 0.0842 23 C11 -0.7465 1.5946 -1.2366 C.3 1 <0> 0.0969 24 H10 -0.8049 2.6827 -1.2061 H 1 <0> 0.0738 25 O4 -2.0648 1.0443 -1.2727 O.3 1 <0> -0.5055 26 O5 -0.6098 1.6872 -3.6506 O.3 1 <0> -0.5466 27 O6 1.4409 3.1149 -2.3795 O.3 1 <0> -0.5636 28 C12 2.1807 1.0643 1.2061 C.3 1 <0> 0.0881 29 O7 3.4828 1.6505 1.2608 O.3 1 <0> -0.5650 30 O8 -1.2212 1.2232 3.9630 O.3 1 <0> -0.5617 31 O9 -3.9630 0.7936 4.6517 O.3 1 <0> -0.5564 32 O10 -5.0280 1.4705 2.1516 O.3 1 <0> -0.5443 33 O11 -4.2822 -0.9138 -1.2267 O.3 1 <0> -0.5583 34 H11 -5.7048 -0.9508 0.2711 H 1 <0> 0.0563 35 H12 -5.1925 0.6690 -0.2600 H 1 <0> 0.0661 36 H13 -2.5874 1.3250 -2.0363 H 1 <0> 0.3739 37 H14 -0.1700 1.4527 -4.4793 H 1 <0> 0.3833 38 H15 2.3177 3.5191 -2.3252 H 1 <0> 0.3874 39 H16 1.6350 1.3057 2.1182 H 1 <0> 0.0704 40 H17 2.2730 -0.0178 1.1134 H 1 <0> 0.0540 41 H18 4.0206 1.3452 2.0042 H 1 <0> 0.3840 42 H19 -0.4721 1.7867 3.7253 H 1 <0> 0.3910 43 H20 -3.3388 0.8820 5.3849 H 1 <0> 0.3942 44 H21 -5.4523 1.8451 2.9357 H 1 <0> 0.3866 45 H22 -4.8923 -0.9662 -1.9751 H 1 <0> 0.3784 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03876186 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1437 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1265 3 C3 -1.4074 -0.5256 0.1829 C.3 1 <0> -0.0964 4 C4 -1.9733 0.0969 1.4736 C.3 1 <0> -0.1147 5 C5 -1.0810 -0.2282 2.6627 C.3 1 <0> -0.0396 6 H1 -1.0782 -1.3101 2.7958 H 1 <0> 0.0781 7 C6 -1.5931 0.3931 3.9301 C.ar 1 <0> -0.0829 8 C7 -2.9665 0.5118 4.0958 C.ar 1 <0> -0.1075 9 C8 -3.4900 1.0660 5.2445 C.ar 1 <0> -0.1102 10 C9 -2.6356 1.5075 6.2447 C.ar 1 <0> 0.1186 11 C10 -1.2666 1.3928 6.0776 C.ar 1 <0> -0.1287 12 C11 -0.7400 0.8406 4.9173 C.ar 1 <0> -0.0647 13 C12 0.7595 0.7756 4.7933 C.3 1 <0> -0.0793 14 C13 1.1841 -0.1541 3.6574 C.3 1 <0> -0.1115 15 C14 0.3656 0.2227 2.4221 C.3 1 <0> -0.0751 16 H2 0.3966 1.2998 2.2579 H 1 <0> 0.0886 17 C15 0.8620 -0.5119 1.1930 C.3 1 <0> -0.0775 18 H3 0.7512 -1.5883 1.3238 H 1 <0> 0.0847 19 C16 2.2729 -0.1511 0.7109 C.3 1 <0> -0.1111 20 C17 2.2205 -0.5241 -0.7959 C.3 1 <0> -0.1823 21 C18 0.7513 -0.4835 -1.2046 C.2 1 <0> 0.3813 22 O1 0.2870 -0.7771 -2.2801 O.2 1 <0> -0.4435 23 O2 -3.1409 2.0507 7.3833 O.3 1 <0> -0.7144 24 S1 -3.4057 1.0378 8.4879 S.o2 1 <0> 2.7554 25 O3 -4.2567 1.6944 9.4681 O.2 1 <0> -1.0620 26 O4 -4.0682 -0.0995 7.8683 O.2 1 <0> -1.0783 27 O5 -2.1128 0.6749 9.0471 O.3 1 <0> -1.0783 28 H4 1.0038 1.9031 -0.0041 H 1 <0> 0.0620 29 H5 -0.5517 1.8867 -0.8692 H 1 <0> 0.0572 30 H6 -0.5229 1.8774 0.9105 H 1 <0> 0.0842 31 H7 -2.0218 -0.2335 -0.6688 H 1 <0> 0.0700 32 H8 -1.3910 -1.6118 0.2726 H 1 <0> 0.0665 33 H9 -2.0328 1.1787 1.3544 H 1 <0> 0.0720 34 H10 -2.9724 -0.2993 1.6553 H 1 <0> 0.0715 35 H11 -3.6309 0.1671 3.3173 H 1 <0> 0.1289 36 H12 -4.5595 1.1563 5.3650 H 1 <0> 0.1333 37 H13 -0.6018 1.7357 6.8566 H 1 <0> 0.1356 38 H14 1.1450 1.7763 4.5982 H 1 <0> 0.0756 39 H15 1.1794 0.4091 5.7301 H 1 <0> 0.0779 40 H16 2.2463 -0.0219 3.4518 H 1 <0> 0.0702 41 H17 0.9894 -1.1893 3.9375 H 1 <0> 0.0683 42 H18 2.4651 0.9141 0.8393 H 1 <0> 0.0787 43 H19 3.0235 -0.7463 1.2309 H 1 <0> 0.0779 44 H20 2.7904 0.1988 -1.3795 H 1 <0> 0.0961 45 H21 2.6224 -1.5261 -0.9467 H 1 <0> 0.0960 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 35 1 21 9 10 ar 22 9 36 1 23 10 11 ar 24 10 23 1 25 11 12 ar 26 11 37 1 27 12 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 40 1 33 14 41 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 2 45 23 24 1 46 24 25 2 47 24 26 2 48 24 27 1 @MOLECULE ZINC02083220 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0769 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1084 4 C4 0.0234 -2.0792 -1.2096 C.ar 1 <0> 0.1383 5 C5 0.0353 -2.7782 -0.0153 C.ar 1 <0> -0.1495 6 C6 0.0347 -2.0906 1.1864 C.ar 1 <0> -0.0775 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0700 8 O1 0.0266 -0.0338 2.3812 O.3 1 <0> -0.4893 9 C8 0.0517 -2.8521 2.4867 C.3 1 <0> -0.1101 10 C9 0.0431 -4.2857 0.0126 C.3 1 <0> -0.0759 11 C10 0.4796 -4.8247 -1.3519 C.3 1 <0> -0.1483 12 C11 -0.3249 -4.0977 -2.4370 C.3 1 <0> 0.1179 13 O2 0.0315 -2.7149 -2.4113 O.3 1 <0> -0.2987 14 C12 -1.8215 -4.2494 -2.1576 C.3 1 <0> -0.1772 15 C13 0.0067 -4.6900 -3.8082 C.3 1 <0> -0.1038 16 C14 -0.7980 -3.9616 -4.8865 C.3 1 <0> -0.1203 17 C15 -0.4664 -4.5539 -6.2577 C.3 1 <0> -0.1150 18 C16 -1.2712 -3.8255 -7.3360 C.3 1 <0> -0.0908 19 H1 -2.3319 -3.8686 -7.0890 H 1 <0> 0.0675 20 C17 -0.8230 -2.3643 -7.4071 C.3 1 <0> -0.1501 21 C18 -1.0351 -4.4978 -8.6899 C.3 1 <0> -0.1150 22 C19 -1.9340 -3.8496 -9.7448 C.3 1 <0> -0.1220 23 C20 -1.6979 -4.5220 -11.0988 C.3 1 <0> -0.1151 24 C21 -2.5968 -3.8738 -12.1537 C.3 1 <0> -0.0920 25 H2 -3.6344 -3.9160 -11.8225 H 1 <0> 0.0676 26 C22 -2.1828 -2.4139 -12.3490 C.3 1 <0> -0.1501 27 C23 -2.4532 -4.6262 -13.4781 C.3 1 <0> -0.1152 28 C24 -3.4426 -4.0579 -14.4974 C.3 1 <0> -0.1225 29 C25 -3.2989 -4.8104 -15.8218 C.3 1 <0> -0.1155 30 C26 -4.2883 -4.2420 -16.8412 C.3 1 <0> -0.0984 31 C27 -4.0599 -4.9079 -18.1996 C.3 1 <0> -0.1490 32 C28 -5.7184 -4.5174 -16.3722 C.3 1 <0> -0.1496 33 C29 -0.0098 0.0742 -2.4958 C.3 1 <0> -0.1059 34 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0739 35 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0712 36 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0678 37 H6 -0.8557 0.1493 2.7322 H 1 <0> 0.3816 38 H7 1.0833 -3.0237 2.7939 H 1 <0> 0.0731 39 H8 -0.4642 -2.2739 3.2533 H 1 <0> 0.0684 40 H9 -0.4518 -3.8097 2.3536 H 1 <0> 0.0665 41 H10 0.7383 -4.6307 0.7781 H 1 <0> 0.0817 42 H11 -0.9583 -4.6494 0.2427 H 1 <0> 0.0792 43 H12 1.5438 -4.6388 -1.4970 H 1 <0> 0.0767 44 H13 0.2827 -5.8955 -1.4040 H 1 <0> 0.0840 45 H14 -2.0550 -3.8177 -1.1844 H 1 <0> 0.0631 46 H15 -2.3897 -3.7317 -2.9304 H 1 <0> 0.0699 47 H16 -2.0860 -5.3068 -2.1590 H 1 <0> 0.0714 48 H17 1.0718 -4.5713 -4.0073 H 1 <0> 0.0723 49 H18 -0.2488 -5.7496 -3.8177 H 1 <0> 0.0809 50 H19 -1.8631 -4.0803 -4.6874 H 1 <0> 0.0634 51 H20 -0.5425 -2.9020 -4.8770 H 1 <0> 0.0732 52 H21 0.5986 -4.4352 -6.4568 H 1 <0> 0.0612 53 H22 -0.7219 -5.6135 -6.2672 H 1 <0> 0.0597 54 H23 -0.9911 -1.8854 -6.4425 H 1 <0> 0.0562 55 H24 0.2378 -2.3213 -7.6541 H 1 <0> 0.0527 56 H25 -1.3963 -1.8454 -8.1753 H 1 <0> 0.0542 57 H26 0.0090 -4.3770 -8.9785 H 1 <0> 0.0603 58 H27 -1.2708 -5.5594 -8.6145 H 1 <0> 0.0593 59 H28 -2.9781 -3.9704 -9.4563 H 1 <0> 0.0587 60 H29 -1.6983 -2.7881 -9.8203 H 1 <0> 0.0666 61 H30 -0.6538 -4.4012 -11.3873 H 1 <0> 0.0602 62 H31 -1.9336 -5.5835 -11.0233 H 1 <0> 0.0594 63 H32 -2.2851 -1.8778 -11.4055 H 1 <0> 0.0549 64 H33 -1.1452 -2.3716 -12.6803 H 1 <0> 0.0527 65 H34 -2.8232 -1.9521 -13.1006 H 1 <0> 0.0548 66 H35 -1.4368 -4.5093 -13.8540 H 1 <0> 0.0602 67 H36 -2.6624 -5.6841 -13.3195 H 1 <0> 0.0597 68 H37 -4.4590 -4.1749 -14.1215 H 1 <0> 0.0627 69 H38 -3.2333 -3.0000 -14.6560 H 1 <0> 0.0629 70 H39 -2.2825 -4.6934 -16.1978 H 1 <0> 0.0601 71 H40 -3.5082 -5.8683 -15.6632 H 1 <0> 0.0604 72 H41 -4.1371 -3.1666 -16.9337 H 1 <0> 0.0678 73 H42 -4.2112 -5.9834 -18.1071 H 1 <0> 0.0536 74 H43 -4.7648 -4.5030 -18.9258 H 1 <0> 0.0536 75 H44 -3.0411 -4.7117 -18.5337 H 1 <0> 0.0534 76 H45 -5.8811 -4.0430 -15.4044 H 1 <0> 0.0563 77 H46 -6.4232 -4.1125 -17.0984 H 1 <0> 0.0522 78 H47 -5.8697 -5.5929 -16.2796 H 1 <0> 0.0533 79 H48 1.0140 0.2714 -2.8136 H 1 <0> 0.0682 80 H49 -0.5192 -0.5162 -3.2574 H 1 <0> 0.0701 81 H50 -0.5354 1.0188 -2.3565 H 1 <0> 0.0679 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 11 43 1 25 11 44 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 45 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 17 1 36 16 50 1 37 16 51 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 22 1 48 21 57 1 49 21 58 1 50 22 23 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 23 62 1 56 24 25 1 57 24 26 1 58 24 27 1 59 26 63 1 60 26 64 1 61 26 65 1 62 27 28 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 30 1 69 29 70 1 70 29 71 1 71 30 31 1 72 30 32 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 33 80 1 82 33 81 1 @MOLECULE ZINC00155259 23 23 0 0 0 SMALL USER_CHARGES 2,3-dimethoxy-5-methyl-1,4-benzoquinone @ATOM 1 C1 -6.0890 -0.3418 1.7078 C.3 1 <0> -0.1157 2 C2 -4.6802 0.1792 1.5859 C.2 1 <0> -0.1041 3 C3 -4.2027 1.0339 2.4987 C.2 1 <0> -0.1441 4 C4 -2.8207 1.5474 2.3835 C.2 1 <0> 0.3985 5 O1 -2.3898 2.3229 3.2132 O.2 1 <0> -0.4164 6 C5 -1.9653 1.1181 1.2602 C.2 1 <0> -0.0729 7 C6 -2.4499 0.2585 0.3344 C.2 1 <0> 0.0777 8 C7 -3.8278 -0.2552 0.4582 C.2 1 <0> 0.4278 9 O2 -4.2636 -1.0306 -0.3691 O.2 1 <0> -0.3828 10 O3 -1.6683 -0.1343 -0.7039 O.3 1 <0> -0.2834 11 C8 -0.3078 0.3026 -0.6934 C.3 1 <0> 0.0304 12 O4 -0.6966 1.5891 1.1530 O.3 1 <0> -0.3061 13 C9 0.2215 1.2209 2.1843 C.3 1 <0> 0.0143 14 H1 -6.5589 0.0852 2.5938 H 1 <0> 0.0834 15 H2 -6.6588 -0.0593 0.8226 H 1 <0> 0.0872 16 H3 -6.0684 -1.4281 1.7953 H 1 <0> 0.0868 17 H4 -4.8278 1.3488 3.3212 H 1 <0> 0.1637 18 H5 -0.2746 1.3893 -0.7723 H 1 <0> 0.0804 19 H6 0.1667 -0.0088 0.2371 H 1 <0> 0.0613 20 H7 0.2222 -0.1392 -1.5372 H 1 <0> 0.0978 21 H8 -0.0967 1.6625 3.1287 H 1 <0> 0.0637 22 H9 1.2175 1.5839 1.9308 H 1 <0> 0.1028 23 H10 0.2440 0.1354 2.2802 H 1 <0> 0.0499 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 17 1 9 4 5 2 10 4 6 1 11 6 7 2 12 6 12 1 13 7 8 1 14 7 10 1 15 8 9 2 16 10 11 1 17 11 18 1 18 11 19 1 19 11 20 1 20 12 13 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC00395680 21 21 0 0 0 SMALL USER_CHARGES (3S)-3-hydroxy-3-phenyl-propanoic acid @ATOM 1 C1 1.1283 -0.1182 4.7189 C.ar 1 <0> -0.1328 2 C2 0.0165 -0.7239 4.1639 C.ar 1 <0> -0.1196 3 C3 -0.5843 -0.1747 3.0467 C.ar 1 <0> -0.1142 4 C4 -0.0738 0.9805 2.4848 C.ar 1 <0> -0.1006 5 C5 1.0411 1.5833 3.0367 C.ar 1 <0> -0.1159 6 C6 1.6394 1.0365 4.1565 C.ar 1 <0> -0.1190 7 C7 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1617 8 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1071 9 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1847 10 C9 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4612 11 O1 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6243 12 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5377 13 H2 1.5973 -0.5469 5.5922 H 1 <0> 0.1173 14 H3 -0.3828 -1.6261 4.6033 H 1 <0> 0.1195 15 H4 -1.4529 -0.6479 2.6130 H 1 <0> 0.1232 16 H5 1.4426 2.4833 2.5950 H 1 <0> 0.1199 17 H6 2.5078 1.5099 4.5903 H 1 <0> 0.1190 18 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0728 19 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0671 20 H9 0.2576 3.3450 1.3680 H 1 <0> 0.3588 21 O3 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7786 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 11 2 20 10 21 1 21 12 20 1 @MOLECULE ZINC00395679 21 21 0 0 0 SMALL USER_CHARGES (3R)-3-hydroxy-3-phenyl-propanoic acid @ATOM 1 C1 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1323 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1199 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1136 4 C4 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1009 5 C5 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1153 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1192 7 C7 1.1505 3.5924 0.0099 C.3 1 <0> 0.1618 8 H1 0.1767 3.9443 -0.3307 H 1 <0> 0.1065 9 C8 1.4074 4.0985 1.4307 C.3 1 <0> -0.1849 10 C9 1.2656 5.5985 1.4630 C.2 1 <0> 0.4611 11 O1 0.9876 6.2009 0.4531 O.co2 1 <0> -0.6244 12 O2 2.1679 4.0871 -0.8632 O.3 1 <0> -0.5376 13 H2 1.2231 -1.7588 -0.0196 H 1 <0> 0.1174 14 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1194 15 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1232 16 H5 3.3052 1.9634 -0.0192 H 1 <0> 0.1197 17 H6 3.3386 -0.4987 -0.0327 H 1 <0> 0.1191 18 H7 0.6843 3.6505 2.1123 H 1 <0> 0.0726 19 H8 2.4160 3.8222 1.7381 H 1 <0> 0.0671 20 H9 3.0626 3.8126 -0.6199 H 1 <0> 0.3588 21 O3 1.4481 6.2653 2.6135 O.co2 1 <0> -0.7786 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 11 2 20 10 21 1 21 12 20 1 @MOLECULE ZINC31460450 50 53 0 0 0 SMALL USER_CHARGES (8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 1.3195 1.8460 2.4776 C.3 1 <0> -0.1336 2 C2 2.1264 1.5522 1.2113 C.3 1 <0> -0.0442 3 C3 1.4021 2.1077 -0.0000 C.3 1 <0> -0.1026 4 C4 -0.0186 1.5213 0.0104 C.3 1 <0> -0.1252 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0623 6 H1 0.4392 -0.3221 -0.9560 H 1 <0> 0.0699 7 C6 0.8546 -0.5647 1.1529 C.3 1 <0> -0.0847 8 H2 0.4310 -0.2949 2.1316 H 1 <0> 0.0859 9 C7 2.2484 0.0179 1.0090 C.3 1 <0> -0.0893 10 H3 2.5955 -0.3662 0.0385 H 1 <0> 0.0782 11 C8 3.2476 -0.3622 2.1071 C.3 1 <0> -0.1182 12 C9 4.2959 0.7815 2.0338 C.3 1 <0> -0.1483 13 C10 3.5732 1.9966 1.4008 C.3 1 <0> 0.1239 14 H4 4.0369 2.3703 0.4759 H 1 <0> 0.0530 15 O1 3.6344 3.1218 2.2796 O.3 1 <0> -0.5990 16 C11 0.9129 -2.0898 1.0624 C.3 1 <0> -0.1128 17 C12 -0.4923 -2.6774 1.2369 C.3 1 <0> -0.0794 18 C13 -1.3941 -2.0319 0.1984 C.2 1 <0> -0.1005 19 C14 -2.0807 -2.8174 -0.6325 C.2 1 <0> 0.0128 20 C15 -2.8907 -2.1978 -1.6967 C.2 1 <0> 0.3713 21 O2 -3.8424 -2.7641 -2.1918 O.2 1 <0> -0.4510 22 C16 -2.4635 -0.8101 -2.1367 C.3 1 <0> -0.1598 23 C17 -2.3531 0.0581 -0.8840 C.3 1 <0> -0.1153 24 C18 -1.4244 -0.5362 0.1463 C.3 1 <0> -0.0066 25 C19 -1.9329 -0.0587 1.5080 C.3 1 <0> -0.1573 26 O3 -2.0337 -4.1702 -0.5001 O.3 1 <0> -0.4983 27 H5 1.2366 2.9342 2.6153 H 1 <0> 0.0604 28 H6 1.8280 1.4040 3.3471 H 1 <0> 0.0537 29 H7 0.3138 1.4110 2.3807 H 1 <0> 0.0618 30 H8 1.3678 3.2053 0.0647 H 1 <0> 0.0666 31 H9 1.9362 1.8109 -0.9147 H 1 <0> 0.0626 32 H10 -0.5467 1.8559 0.9154 H 1 <0> 0.0761 33 H11 -0.5639 1.8656 -0.8807 H 1 <0> 0.0678 34 H12 2.7297 -0.4004 3.0768 H 1 <0> 0.0685 35 H13 3.6805 -1.3484 1.8836 H 1 <0> 0.0644 36 H14 4.6514 1.0186 3.0474 H 1 <0> 0.0728 37 H15 5.1455 0.4610 1.4129 H 1 <0> 0.0660 38 H16 4.6061 3.5737 2.5276 H 1 <0> 0.4022 39 H17 1.3094 -2.3839 0.0794 H 1 <0> 0.0610 40 H18 1.5697 -2.4793 1.8542 H 1 <0> 0.0668 41 H19 -0.4553 -3.7666 1.0879 H 1 <0> 0.0804 42 H20 -0.8581 -2.4582 2.2509 H 1 <0> 0.0730 43 H21 -1.4915 -0.8706 -2.6482 H 1 <0> 0.1034 44 H22 -3.2150 -0.3962 -2.8252 H 1 <0> 0.0969 45 H23 -1.9660 1.0505 -1.1586 H 1 <0> 0.0938 46 H24 -3.3465 0.1664 -0.4242 H 1 <0> 0.0736 47 H25 -2.9615 -0.4172 1.6616 H 1 <0> 0.0551 48 H26 -1.9192 1.0408 1.5395 H 1 <0> 0.0674 49 H27 -1.2836 -0.4564 2.3019 H 1 <0> 0.0669 50 H28 -2.6032 -4.8105 -1.1899 H 1 <0> 0.4321 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 26 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 @MOLECULE ZINC01532577 12 11 0 0 0 SMALL USER_CHARGES 4-oxobutanoic acid @ATOM 1 C1 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1624 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1534 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4597 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6391 5 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.3475 6 O2 -4.6179 1.4414 -0.8249 O.2 1 <0> -0.4815 7 H1 -2.4219 0.3601 -0.8010 H 1 <0> 0.0758 8 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.0972 9 H3 -1.3915 2.5607 0.9126 H 1 <0> 0.0725 10 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0678 11 H5 -3.9997 2.3931 0.8002 H 1 <0> 0.0879 12 O3 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7720 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 2 9 3 12 1 10 5 6 2 11 5 11 1 @MOLECULE ZINC00395673 18 18 0 0 0 SMALL USER_CHARGES 2-(3-hydroxyphenyl)acetic acid @ATOM 1 C1 3.1190 2.3965 1.1835 C.ar 1 <0> -0.1053 2 C2 3.7345 2.6918 -0.0191 C.ar 1 <0> -0.1226 3 C3 3.0965 2.4091 -1.2125 C.ar 1 <0> -0.0148 4 C4 1.8421 1.8300 -1.2064 C.ar 1 <0> -0.1382 5 C5 1.2228 1.5324 -0.0014 C.ar 1 <0> 0.0981 6 C6 1.8628 1.8224 1.1951 C.ar 1 <0> -0.1650 7 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5009 8 C7 3.7697 2.7332 -2.5213 C.3 1 <0> -0.1332 9 C8 3.3987 4.1312 -2.9444 C.2 1 <0> 0.4651 10 O2 2.6632 4.7961 -2.2540 O.co2 1 <0> -0.6290 11 H1 3.6193 2.6187 2.1145 H 1 <0> 0.1202 12 H2 4.7151 3.1445 -0.0261 H 1 <0> 0.1194 13 H3 1.3443 1.6090 -2.1389 H 1 <0> 0.1220 14 H4 1.3807 1.5961 2.1346 H 1 <0> 0.1197 15 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3814 16 H6 4.8509 2.6650 -2.4005 H 1 <0> 0.0781 17 H7 3.4438 2.0246 -3.2828 H 1 <0> 0.0768 18 O3 3.8855 4.6376 -4.0882 O.co2 1 <0> -0.7717 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 15 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC00002101 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3849 0.0097 C.ar 1 <0> -0.2192 2 C2 1.1707 2.0901 0.0021 C.ar 1 <0> 0.0295 3 C3 2.3774 1.4150 -0.0135 C.ar 1 <0> -0.7336 4 C4 2.3998 0.0323 -0.0211 C.ar 1 <0> 0.0295 5 C5 1.2161 -0.6790 -0.0137 C.ar 1 <0> -0.2192 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2713 7 N1 -1.1970 -0.7204 0.0101 N.pl3 1 <0> -0.8647 8 S1 3.8900 2.3186 -0.0243 S.o2 1 <0> 2.7050 9 O1 4.8717 1.4606 -0.5894 O.2 1 <0> -0.9693 10 O2 3.5945 3.5988 -0.5657 O.2 1 <0> -0.9693 11 N2 4.3264 2.5618 1.5546 N.pl3 1 <0> -1.2522 12 H1 -0.9589 1.9127 0.0260 H 1 <0> 0.1318 13 H2 1.1567 3.1700 0.0080 H 1 <0> 0.1423 14 H3 3.3440 -0.4918 -0.0333 H 1 <0> 0.1423 15 H4 1.2342 -1.7588 -0.0200 H 1 <0> 0.1318 16 H5 -2.0441 -0.2480 0.0210 H 1 <0> 0.4043 17 H6 -1.1825 -1.6903 0.0047 H 1 <0> 0.4042 18 H7 3.7678 2.2202 2.2703 H 1 <0> 0.4159 19 H8 5.1405 3.0458 1.7638 H 1 <0> 0.4195 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 16 1 14 7 17 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 18 1 19 11 19 1 @MOLECULE ZINC30729386 15 15 0 0 0 SMALL USER_CHARGES 2,6-dihydroxypyridine-3-carboxylic acid @ATOM 1 C1 0.0590 3.8205 0.0162 C.2 1 <0> 0.0692 2 C2 0.1637 5.1959 0.0280 C.2 1 <0> -0.2965 3 C3 1.4243 5.7857 0.0196 C.2 1 <0> 0.4712 4 N1 2.5235 5.0482 0.0051 N.am 1 <0> -0.5572 5 C4 2.4744 3.7275 -0.0015 C.2 1 <0> 0.4451 6 C5 1.2385 3.0613 0.0067 C.2 1 <0> -0.3309 7 C6 1.1815 1.5910 -0.0007 C.2 1 <0> 0.5249 8 O1 2.2096 0.9430 -0.0140 O.co2 1 <0> -0.6279 9 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7248 10 O3 3.6238 3.0119 -0.0169 O.3 1 <0> -0.5254 11 O4 1.5281 7.1365 0.0259 O.2 1 <0> -0.6520 12 H1 -0.9081 3.3396 0.0179 H 1 <0> 0.1480 13 H2 -0.7248 5.8098 0.0398 H 1 <0> 0.1454 14 H3 3.5872 1.9125 -0.0224 H 1 <0> 0.4685 15 H4 3.5110 5.5329 -0.0018 H 1 <0> 0.4424 @BOND 1 1 6 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 13 1 6 3 4 am 7 3 11 2 8 4 5 1 9 4 15 1 10 5 6 2 11 5 10 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 14 1 @MOLECULE ZINC04213449 22 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.3941 3.1466 -0.0552 C.3 1 <0> 0.1247 2 H1 0.9144 3.5330 0.8441 H 1 <0> 0.0768 3 C2 0.6017 3.5892 -1.2891 C.3 1 <0> 0.1122 4 H2 1.1092 3.2456 -2.1904 H 1 <0> 0.0598 5 C3 -0.8028 2.9828 -1.2285 C.3 1 <0> 0.0178 6 H3 -1.3238 3.3596 -0.3484 H 1 <0> 0.0791 7 O1 -0.7027 1.5594 -1.1503 O.3 1 <0> -0.3627 8 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2212 9 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0982 10 C5 1.4235 1.6160 -0.0029 C.3 1 <0> 0.0603 11 H5 1.9473 1.2307 -0.8776 H 1 <0> 0.0862 12 O2 2.0981 1.1915 1.1832 O.3 1 <0> -0.5527 13 O3 -0.6820 1.5469 1.1834 O.3 1 <0> -0.5707 14 C6 -1.5692 3.3654 -2.4684 C.2 1 <0> 0.4729 15 O4 -1.9095 2.5138 -3.2551 O.co2 1 <0> -0.6081 16 O5 0.5058 5.0148 -1.3090 O.3 1 <0> -0.5561 17 O6 2.7296 3.6477 -0.1396 O.3 1 <0> -0.5517 18 H6 2.1497 0.2312 1.2841 H 1 <0> 0.3801 19 H7 -1.5990 1.2488 1.2563 H 1 <0> 0.3835 20 H8 0.0156 5.3656 -2.0651 H 1 <0> 0.3988 21 H9 3.2910 3.3991 0.6075 H 1 <0> 0.3767 22 O7 -1.8738 4.6522 -2.6988 O.co2 1 <0> -0.7464 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 17 1 5 3 4 1 6 3 5 1 7 3 16 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 18 1 18 13 19 1 19 14 15 2 20 14 22 1 21 16 20 1 22 17 21 1 @MOLECULE ZINC03875997 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5226 0.0104 C.3 1 <0> -0.1449 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0219 3 C3 -1.4564 -0.4689 0.0298 C.3 1 <0> -0.1087 4 C4 -2.1273 -0.1700 1.3640 C.3 1 <0> -0.1671 5 C5 -1.3288 -0.8225 2.4716 C.2 1 <0> 0.3881 6 O1 -1.8829 -1.3252 3.4332 O.2 1 <0> -0.4651 7 C6 0.1302 -0.8291 2.3531 C.2 1 <0> -0.2470 8 C7 0.7363 -0.4427 1.2337 C.2 1 <0> -0.0082 9 C8 2.2536 -0.4417 1.2157 C.3 1 <0> -0.0992 10 C9 2.6900 -1.2854 0.0175 C.3 1 <0> -0.1114 11 C10 2.1501 -0.6706 -1.2705 C.3 1 <0> -0.0656 12 H1 2.4232 -1.3958 -2.0637 H 1 <0> 0.0740 13 C11 0.6359 -0.5426 -1.2706 C.3 1 <0> -0.0590 14 H2 0.2571 -1.6021 -1.3555 H 1 <0> 0.0606 15 C12 0.0998 0.1541 -2.5149 C.3 1 <0> -0.1054 16 C13 0.8675 1.4055 -2.9468 C.3 1 <0> -0.1166 17 C14 2.3498 1.1249 -2.9838 C.3 1 <0> -0.0285 18 C15 2.7973 0.6525 -1.5799 C.3 1 <0> -0.0836 19 H3 2.5198 1.3950 -0.8222 H 1 <0> 0.0916 20 C16 4.3262 0.6460 -1.7195 C.3 1 <0> -0.1152 21 C17 4.6094 1.9348 -2.5368 C.3 1 <0> -0.1412 22 C18 3.2851 2.3058 -3.2533 C.3 1 <0> 0.1004 23 C19 2.7391 3.5914 -2.6979 C.2 1 <0> 0.3338 24 O2 2.0365 3.5747 -1.7158 O.2 1 <0> -0.4050 25 C20 3.0684 4.9012 -3.3666 C.3 1 <0> 0.0183 26 O3 2.4374 5.9697 -2.6579 O.3 1 <0> -0.5516 27 O4 3.5102 2.4316 -4.6605 O.3 1 <0> -0.5374 28 C21 2.6389 0.0618 -4.0513 C.3 1 <0> -0.1313 29 H4 1.0040 1.8998 0.0027 H 1 <0> 0.0700 30 H5 -0.5458 1.8836 -0.8726 H 1 <0> 0.0680 31 H6 -0.5288 1.8741 0.9072 H 1 <0> 0.0540 32 H7 -1.9956 0.0403 -0.7674 H 1 <0> 0.0811 33 H8 -1.4762 -1.5426 -0.1521 H 1 <0> 0.0678 34 H9 -2.1911 0.9055 1.5318 H 1 <0> 0.1026 35 H10 -3.1433 -0.5815 1.3603 H 1 <0> 0.0923 36 H11 0.7314 -1.1539 3.1954 H 1 <0> 0.1310 37 H12 2.6276 0.5741 1.1131 H 1 <0> 0.0861 38 H13 2.6336 -0.8852 2.1357 H 1 <0> 0.0766 39 H14 3.7780 -1.3218 -0.0269 H 1 <0> 0.0733 40 H15 2.2988 -2.2978 0.1242 H 1 <0> 0.0671 41 H16 0.0916 -0.5669 -3.3437 H 1 <0> 0.0611 42 H17 -0.9508 0.4274 -2.3470 H 1 <0> 0.0654 43 H18 0.5417 1.6781 -3.9672 H 1 <0> 0.0553 44 H19 0.6305 2.2461 -2.3040 H 1 <0> 0.0874 45 H20 4.7947 0.7080 -0.7340 H 1 <0> 0.0697 46 H21 4.6726 -0.2404 -2.2442 H 1 <0> 0.0757 47 H22 4.9064 2.7434 -1.8667 H 1 <0> 0.0694 48 H23 5.3938 1.7525 -3.2700 H 1 <0> 0.0878 49 H24 4.1482 5.0500 -3.3621 H 1 <0> 0.0795 50 H25 2.7082 4.8847 -4.3952 H 1 <0> 0.0860 51 H26 2.6064 6.8446 -3.0335 H 1 <0> 0.3869 52 H27 4.0958 3.1624 -4.9014 H 1 <0> 0.3745 53 H28 2.3012 0.4216 -5.0233 H 1 <0> 0.0636 54 H29 3.7106 -0.1335 -4.0886 H 1 <0> 0.0571 55 H30 2.1104 -0.8579 -3.8007 H 1 <0> 0.0578 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 36 1 18 8 9 1 19 9 10 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 22 1 37 17 18 1 38 17 28 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 45 1 43 20 46 1 44 21 22 1 45 21 47 1 46 21 48 1 47 22 23 1 48 22 27 1 49 23 24 2 50 23 25 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC06599342 28 29 0 0 0 SMALL USER_CHARGES 1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one @ATOM 1 C1 1.0126 2.1582 0.7522 C.2 1 <0> -0.2955 2 C2 1.0831 3.3166 -0.0274 C.2 1 <0> 0.2467 3 N1 0.0395 3.6926 -0.7384 N.2 1 <0> -0.5433 4 C3 -1.0897 2.9803 -0.7252 C.2 1 <0> 0.6414 5 O1 -2.0415 3.3503 -1.3919 O.2 1 <0> -0.5109 6 N2 -1.1947 1.8627 0.0179 N.am 1 <0> -0.5218 7 C4 -0.1405 1.4368 0.7616 C.2 1 <0> 0.1716 8 C5 -2.4463 1.1012 0.0202 C.3 1 <0> 0.2941 9 H1 -3.2357 1.8221 0.2793 H 1 <0> 0.1508 10 C6 -2.6359 0.3741 -1.3295 C.3 1 <0> 0.1027 11 H2 -3.6635 0.3919 -1.7216 H 1 <0> 0.1042 12 C7 -2.0670 -1.0401 -1.0773 C.3 1 <0> 0.0685 13 H3 -1.2962 -1.3610 -1.7935 H 1 <0> 0.0882 14 C8 -1.6010 -1.0002 0.3950 C.3 1 <0> 0.0243 15 H4 -0.5336 -0.7662 0.5208 H 1 <0> 0.0944 16 O2 -2.3913 0.0467 1.0055 O.3 1 <0> -0.3332 17 C9 -1.8739 -2.3425 1.0766 C.3 1 <0> 0.0884 18 O3 -1.3319 -2.3243 2.3987 O.3 1 <0> -0.5976 19 O4 -3.0837 -2.0281 -1.2570 O.3 1 <0> -0.5877 20 O5 -1.9017 1.0353 -2.3619 O.3 1 <0> -0.5718 21 H5 1.8618 1.8409 1.3392 H 1 <0> 0.1580 22 H6 1.9906 3.9019 -0.0466 H 1 <0> 0.1747 23 H7 -0.2184 0.5386 1.3562 H 1 <0> 0.1759 24 H8 -2.9593 -2.5138 1.1276 H 1 <0> 0.0663 25 H9 -1.4020 -3.1502 0.4979 H 1 <0> 0.0597 26 H10 -1.4313 -3.2081 3.0461 H 1 <0> 0.4195 27 H11 -2.8470 -3.0930 -1.1153 H 1 <0> 0.4131 28 H12 -1.9271 0.6462 -3.3905 H 1 <0> 0.4193 @BOND 1 1 7 2 2 1 2 1 3 1 21 1 4 2 3 2 5 2 22 1 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 7 23 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC00158173 18 17 0 0 0 SMALL USER_CHARGES 2-acetylamino-3-hydroxy-propanoic acid @ATOM 1 C1 -4.7688 0.3304 -0.4668 C.3 1 <0> -0.1674 2 C2 -3.6368 1.3252 -0.4668 C.2 1 <0> 0.5009 3 O1 -3.8117 2.4429 -0.9038 O.2 1 <0> -0.5717 4 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.6912 5 C3 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0951 6 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.1007 7 C4 -1.4165 2.8114 1.2733 C.3 1 <0> 0.0874 8 O2 -1.2079 2.0011 2.4318 O.3 1 <0> -0.5612 9 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4754 10 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6316 11 H2 -4.4249 -0.6114 -0.0393 H 1 <0> 0.0744 12 H3 -5.5946 0.7197 0.1287 H 1 <0> 0.0878 13 H4 -5.1057 0.1634 -1.4899 H 1 <0> 0.0889 14 H5 -2.2901 0.0787 0.3684 H 1 <0> 0.4081 15 H6 -0.6524 3.5874 1.2303 H 1 <0> 0.0586 16 H7 -2.4019 3.2743 1.3264 H 1 <0> 0.0381 17 H8 -1.2493 2.4890 3.2656 H 1 <0> 0.3657 18 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7581 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 1 13 7 15 1 14 7 16 1 15 8 17 1 16 9 10 2 17 9 18 1 @MOLECULE ZINC03874785 56 56 0 0 0 SMALL USER_CHARGES (E)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1546 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1260 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1215 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1172 5 C5 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1059 6 C6 -2.8479 -2.5931 0.0153 C.3 1 <0> 0.1489 7 H1 -3.4530 -2.1441 -0.7861 H 1 <0> 0.0582 8 C7 -2.8306 -4.0942 -0.1167 C.2 1 <0> -0.2006 9 C8 -3.4363 -4.8373 0.7760 C.2 1 <0> -0.1241 10 C9 -3.4189 -6.3384 0.6439 C.3 1 <0> -0.1163 11 H2 -2.8266 -6.5788 -0.2513 H 1 <0> 0.1086 12 C10 -4.8581 -6.8746 0.5429 C.3 1 <0> -0.0641 13 H3 -5.0333 -7.3870 -0.4146 H 1 <0> 0.0939 14 C11 -5.0441 -7.8246 1.7468 C.3 1 <0> 0.1204 15 H4 -5.7410 -8.6579 1.5741 H 1 <0> 0.0758 16 C12 -3.5979 -8.2438 2.1107 C.3 1 <0> -0.2178 17 C13 -2.8037 -6.9618 1.8845 C.2 1 <0> 0.3911 18 O1 -1.8878 -6.5359 2.5464 O.2 1 <0> -0.4334 19 O2 -5.6578 -7.1376 2.8392 O.3 1 <0> -0.5910 20 C14 -5.8576 -5.7190 0.6241 C.3 1 <0> -0.0697 21 C15 -7.2523 -6.2446 0.4011 C.2 1 <0> -0.1826 22 C16 -8.1883 -6.0152 1.2884 C.2 1 <0> -0.1221 23 C17 -9.5830 -6.5408 1.0654 C.3 1 <0> -0.0969 24 C18 -10.0086 -7.3843 2.2688 C.3 1 <0> -0.0892 25 C19 -11.4246 -7.9179 2.0425 C.3 1 <0> -0.1597 26 C20 -11.8438 -8.7487 3.2278 C.2 1 <0> 0.4575 27 O3 -11.0876 -8.8987 4.1582 O.co2 1 <0> -0.6423 28 O4 -13.0572 -9.3222 3.2500 O.co2 1 <0> -0.7798 29 O5 -3.4802 -2.2303 1.2444 O.3 1 <0> -0.5928 30 H5 1.4018 3.1552 0.0056 H 1 <0> 0.0526 31 H6 1.9316 1.7005 -0.9054 H 1 <0> 0.0528 32 H7 1.9486 1.6909 0.8908 H 1 <0> 0.0536 33 H8 -0.5336 1.8806 0.9154 H 1 <0> 0.0615 34 H9 -0.5507 1.8902 -0.8808 H 1 <0> 0.0600 35 H10 0.5170 -0.3588 -0.9030 H 1 <0> 0.0592 36 H11 0.5342 -0.3685 0.8931 H 1 <0> 0.0612 37 H12 -1.9481 -0.1788 0.9179 H 1 <0> 0.0705 38 H13 -1.9653 -0.1692 -0.8782 H 1 <0> 0.0582 39 H14 -0.8977 -2.4182 -0.9005 H 1 <0> 0.0740 40 H15 -0.8806 -2.4279 0.8957 H 1 <0> 0.0715 41 H16 -2.3093 -4.5659 -0.9627 H 1 <0> 0.1137 42 H17 -3.9576 -4.3656 1.6220 H 1 <0> 0.1239 43 H18 -3.5665 -8.5822 3.1569 H 1 <0> 0.0937 44 H19 -3.2765 -9.0629 1.4506 H 1 <0> 0.1128 45 H20 -5.8628 -7.6712 3.7790 H 1 <0> 0.4119 46 H21 -5.7967 -5.2507 1.6176 H 1 <0> 0.0799 47 H22 -5.6190 -4.9729 -0.1482 H 1 <0> 0.0637 48 H23 -7.4843 -6.8208 -0.5067 H 1 <0> 0.1003 49 H24 -7.9563 -5.4390 2.1962 H 1 <0> 0.1088 50 H25 -10.2780 -5.6967 0.9450 H 1 <0> 0.0648 51 H26 -9.6000 -7.1620 0.1578 H 1 <0> 0.0583 52 H27 -9.3136 -8.2284 2.3891 H 1 <0> 0.0592 53 H28 -9.9916 -6.7631 3.1764 H 1 <0> 0.0601 54 H29 -12.1196 -7.0738 1.9222 H 1 <0> 0.0616 55 H30 -11.4417 -8.5391 1.1349 H 1 <0> 0.0607 56 H31 -4.5225 -2.5259 1.4349 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 20 1 30 14 15 1 31 14 16 1 32 14 19 1 33 16 17 1 34 16 43 1 35 16 44 1 36 17 18 2 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 2 42 21 48 1 43 22 23 1 44 22 49 1 45 23 24 1 46 23 50 1 47 23 51 1 48 24 25 1 49 24 52 1 50 24 53 1 51 25 26 1 52 25 54 1 53 25 55 1 54 26 27 2 55 26 28 1 56 29 56 1 @MOLECULE ZINC06599341 28 29 0 0 0 SMALL USER_CHARGES 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one @ATOM 1 C1 -2.0100 -0.7807 -3.7306 C.2 1 <0> -0.2985 2 C2 -0.7891 -1.1887 -4.2762 C.2 1 <0> 0.2496 3 N1 0.3366 -0.6826 -3.8151 N.2 1 <0> -0.5447 4 C3 0.3285 0.2184 -2.8298 C.2 1 <0> 0.6213 5 O1 1.3844 0.6714 -2.4210 O.2 1 <0> -0.5006 6 N2 -0.8283 0.6337 -2.2808 N.am 1 <0> -0.5194 7 C4 -2.0114 0.1330 -2.7230 C.2 1 <0> 0.1952 8 C5 -0.8112 1.6230 -1.2004 C.3 1 <0> 0.3034 9 H1 -0.4197 2.5470 -1.6510 H 1 <0> 0.1208 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1045 11 H2 0.1539 -0.0015 0.0004 H 1 <0> 0.0869 12 C7 -0.7881 1.6100 1.2374 C.3 1 <0> 0.0667 13 H3 -0.1792 2.1746 1.9588 H 1 <0> 0.0930 14 C8 -1.9664 2.4018 0.6283 C.3 1 <0> 0.0546 15 H4 -1.7805 3.4819 0.5340 H 1 <0> 0.0977 16 O2 -2.1485 1.8377 -0.6887 O.3 1 <0> -0.3565 17 C9 -3.2289 2.2106 1.4713 C.3 1 <0> 0.0878 18 O3 -4.2735 3.0406 0.9597 O.3 1 <0> -0.5956 19 O4 -1.2712 0.5209 2.0263 O.3 1 <0> -0.5907 20 O5 1.3192 1.6034 -0.0019 O.3 1 <0> -0.5640 21 H5 -2.9388 -1.1892 -4.1006 H 1 <0> 0.1608 22 H6 -0.7689 -1.9166 -5.0738 H 1 <0> 0.1769 23 H7 -2.9419 0.4597 -2.2827 H 1 <0> 0.1787 24 H8 -3.5429 1.1573 1.4276 H 1 <0> 0.0630 25 H9 -3.0184 2.4875 2.5149 H 1 <0> 0.0610 26 H10 -5.2631 3.0382 1.4401 H 1 <0> 0.4171 27 H11 -1.8471 0.7184 2.9425 H 1 <0> 0.4132 28 H12 2.0254 1.3198 0.7924 H 1 <0> 0.4178 @BOND 1 1 7 2 2 1 2 1 3 1 21 1 4 2 3 2 5 2 22 1 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 7 23 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC59066904 62 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1547 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1213 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1207 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1208 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1206 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1209 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1207 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1213 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1202 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1217 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1172 14 C14 4.4234 -12.1436 -7.6013 C.3 1 <0> -0.1499 15 C15 5.1395 -12.6370 -8.8601 C.3 1 <0> 0.0642 16 H1 4.6657 -12.2039 -9.7410 H 1 <0> 0.0961 17 C16 5.0516 -14.1628 -8.9319 C.3 1 <0> 0.0570 18 H2 5.5255 -14.5959 -8.0510 H 1 <0> 0.1493 19 C17 5.7678 -14.6562 -10.1907 C.3 1 <0> 0.0019 20 H3 6.8318 -14.4319 -10.1149 H 1 <0> 0.1635 21 C18 5.5737 -16.1676 -10.3285 C.3 1 <0> 0.0546 22 O1 6.3374 -16.6467 -11.4372 O.3 1 <0> -0.5816 23 N1 5.2077 -13.9811 -11.3691 N.4 1 <0> -0.6354 24 O2 3.6795 -14.5592 -8.9782 O.3 1 <0> -0.5263 25 O3 6.5117 -12.2406 -8.8138 O.3 1 <0> -0.5522 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0535 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0535 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0543 29 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0604 30 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 31 H9 0.1910 -0.1364 -2.1398 H 1 <0> 0.0606 32 H10 1.7408 -0.1202 -1.2645 H 1 <0> 0.0607 33 H11 1.2661 -2.3884 -0.3821 H 1 <0> 0.0607 34 H12 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0606 35 H13 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 36 H14 2.4777 -2.1435 -2.5317 H 1 <0> 0.0606 37 H15 2.0030 -4.4117 -1.6494 H 1 <0> 0.0607 38 H16 0.4533 -4.4279 -2.5247 H 1 <0> 0.0606 39 H17 1.6648 -4.1829 -4.6743 H 1 <0> 0.0604 40 H18 3.2146 -4.1667 -3.7990 H 1 <0> 0.0606 41 H19 2.7399 -6.4349 -2.9166 H 1 <0> 0.0609 42 H20 1.1901 -6.4511 -3.7919 H 1 <0> 0.0607 43 H21 2.4017 -6.2062 -5.9415 H 1 <0> 0.0604 44 H22 3.9515 -6.1900 -5.0662 H 1 <0> 0.0609 45 H23 3.4768 -8.4582 -4.1838 H 1 <0> 0.0615 46 H24 1.9270 -8.4744 -5.0591 H 1 <0> 0.0611 47 H25 3.1386 -8.2294 -7.2087 H 1 <0> 0.0606 48 H26 4.6884 -8.2132 -6.3334 H 1 <0> 0.0620 49 H27 4.2137 -10.4814 -5.4510 H 1 <0> 0.0632 50 H28 2.6639 -10.4976 -6.3263 H 1 <0> 0.0624 51 H29 3.8755 -10.2527 -8.4759 H 1 <0> 0.0608 52 H30 5.4252 -10.2365 -7.6006 H 1 <0> 0.0713 53 H31 4.9506 -12.5047 -6.7182 H 1 <0> 0.0777 54 H32 3.4008 -12.5209 -7.5935 H 1 <0> 0.0868 55 H33 5.9083 -16.6616 -9.4163 H 1 <0> 0.0970 56 H34 4.5184 -16.3849 -10.4933 H 1 <0> 0.0793 57 H35 6.2619 -17.5995 -11.5845 H 1 <0> 0.4129 58 H36 5.3357 -12.9844 -11.2782 H 1 <0> 0.4370 59 H37 5.6800 -14.3065 -12.1992 H 1 <0> 0.4480 60 H38 3.1944 -14.2094 -9.7380 H 1 <0> 0.3734 61 H39 6.9967 -12.5904 -8.0539 H 1 <0> 0.3945 62 H40 4.2228 -14.1888 -11.4392 H 1 <0> 0.4260 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 1 21 7 39 1 22 7 40 1 23 8 9 1 24 8 41 1 25 8 42 1 26 9 10 1 27 9 43 1 28 9 44 1 29 10 11 1 30 10 45 1 31 10 46 1 32 11 12 1 33 11 47 1 34 11 48 1 35 12 13 1 36 12 49 1 37 12 50 1 38 13 14 1 39 13 51 1 40 13 52 1 41 14 15 1 42 14 53 1 43 14 54 1 44 15 16 1 45 15 17 1 46 15 25 1 47 17 18 1 48 17 19 1 49 17 24 1 50 19 20 1 51 19 21 1 52 19 23 1 53 21 22 1 54 21 55 1 55 21 56 1 56 22 57 1 57 23 58 1 58 23 59 1 59 23 62 1 60 24 60 1 61 25 61 1 @MOLECULE ZINC00395645 19 19 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid @ATOM 1 C1 -1.9824 2.0937 -2.3921 C.ar 1 <0> -0.1016 2 C2 -2.1274 2.8046 -3.5677 C.ar 1 <0> -0.1433 3 C3 -1.7583 4.1409 -3.6189 C.ar 1 <0> 0.0829 4 C4 -1.2500 4.7615 -2.4870 C.ar 1 <0> -0.1436 5 C5 -1.1126 4.0479 -1.3122 C.ar 1 <0> -0.0834 6 C6 -1.4809 2.7160 -1.2639 C.ar 1 <0> -0.0800 7 C7 -1.3295 1.9397 0.0189 C.3 1 <0> 0.0945 8 H1 -1.3548 2.6270 0.8646 H 1 <0> 0.1100 9 C8 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4457 10 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6265 11 O2 -2.3999 1.0003 0.1363 O.3 1 <0> -0.5521 12 O3 -1.8939 4.8407 -4.7759 O.3 1 <0> -0.5031 13 H2 -2.2649 1.0520 -2.3531 H 1 <0> 0.1233 14 H3 -2.5237 2.3193 -4.4474 H 1 <0> 0.1241 15 H4 -0.9616 5.8016 -2.5244 H 1 <0> 0.1248 16 H5 -0.7170 4.5305 -0.4308 H 1 <0> 0.1285 17 H6 -2.4388 0.3563 -0.5840 H 1 <0> 0.3708 18 H7 -1.1157 4.8079 -5.3489 H 1 <0> 0.3841 19 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7551 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 19 1 18 11 17 1 19 12 18 1 @MOLECULE ZINC00395644 19 19 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid @ATOM 1 C1 -1.2177 1.7507 0.0173 C.ar 1 <0> -0.1053 2 C2 -1.2370 3.1334 0.0303 C.ar 1 <0> -0.1250 3 C3 -0.0511 3.8437 0.0233 C.ar 1 <0> -0.0581 4 C4 1.1570 3.1734 0.0081 C.ar 1 <0> -0.1223 5 C5 1.1791 1.7865 0.0004 C.ar 1 <0> 0.0986 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1592 7 O1 2.3661 1.1248 -0.0141 O.3 1 <0> -0.4989 8 C7 -0.0759 5.3505 0.0317 C.3 1 <0> 0.0939 9 H1 0.8451 5.7315 -0.4094 H 1 <0> 0.1101 10 C8 -0.1945 5.8430 1.4510 C.2 1 <0> 0.4457 11 O2 -1.1828 6.4432 1.8016 O.co2 1 <0> -0.6261 12 O3 -1.1946 5.8127 -0.7279 O.3 1 <0> -0.5516 13 H2 -2.1456 1.1980 0.0187 H 1 <0> 0.1233 14 H3 -2.1803 3.6592 0.0422 H 1 <0> 0.1217 15 H4 2.0832 3.7287 0.0019 H 1 <0> 0.1295 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1225 17 H6 2.7013 0.9378 -0.9016 H 1 <0> 0.3829 18 H7 -2.0498 5.5113 -0.3918 H 1 <0> 0.3712 19 O4 0.7979 5.6150 2.3256 O.co2 1 <0> -0.7530 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 18 1 @MOLECULE ZINC01529380 30 29 0 0 0 SMALL USER_CHARGES 10-oxodecanoic acid @ATOM 1 C1 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1197 2 C2 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1198 3 C3 2.7554 5.0768 0.0030 C.3 1 <0> -0.1200 4 C4 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0991 5 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 6 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4567 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6426 8 C7 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1204 9 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1146 10 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1838 11 C10 7.3160 11.0015 -0.0087 C.2 1 <0> 0.3444 12 O2 7.9469 11.5770 0.8451 O.2 1 <0> -0.4674 13 H1 3.7681 7.4471 -0.8840 H 1 <0> 0.0609 14 H2 3.7851 7.4376 0.8959 H 1 <0> 0.0601 15 H3 4.7244 5.1428 0.8746 H 1 <0> 0.0601 16 H4 4.7074 5.1524 -0.9053 H 1 <0> 0.0604 17 H5 2.2476 5.4646 -0.8801 H 1 <0> 0.0558 18 H6 2.2646 5.4550 0.8998 H 1 <0> 0.0556 19 H7 3.2039 3.1603 0.8785 H 1 <0> 0.0584 20 H8 3.1869 3.1698 -0.9014 H 1 <0> 0.0585 21 H9 0.7272 3.4820 -0.8762 H 1 <0> 0.0613 22 H10 0.7441 3.4725 0.9036 H 1 <0> 0.0612 23 H11 6.2449 7.1254 0.8707 H 1 <0> 0.0630 24 H12 6.2279 7.1350 -0.9091 H 1 <0> 0.0644 25 H13 5.2886 9.4297 -0.8878 H 1 <0> 0.0706 26 H14 5.3056 9.4201 0.8920 H 1 <0> 0.0654 27 H15 7.7234 9.1400 0.7940 H 1 <0> 0.0763 28 H16 7.7483 9.1175 -0.9130 H 1 <0> 0.0979 29 H17 6.7936 11.5660 -0.7669 H 1 <0> 0.0945 30 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 2 18 6 30 1 19 8 9 1 20 8 23 1 21 8 24 1 22 9 10 1 23 9 25 1 24 9 26 1 25 10 11 1 26 10 27 1 27 10 28 1 28 11 12 2 29 11 29 1 @MOLECULE ZINC00395643 19 19 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid @ATOM 1 C1 -1.2177 1.7507 0.0173 C.ar 1 <0> -0.1046 2 C2 -1.2370 3.1334 0.0297 C.ar 1 <0> -0.1241 3 C3 -0.0511 3.8437 0.0222 C.ar 1 <0> -0.0565 4 C4 1.1570 3.1734 0.0076 C.ar 1 <0> -0.1242 5 C5 1.1791 1.7865 0.0004 C.ar 1 <0> 0.0988 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1588 7 O1 2.3661 1.1248 -0.0145 O.3 1 <0> -0.5030 8 C7 -0.0759 5.3505 0.0305 C.3 1 <0> 0.0937 9 H1 0.8868 5.7279 0.3752 H 1 <0> 0.1095 10 C8 -0.3437 5.8562 -1.3636 C.2 1 <0> 0.4465 11 O2 -1.3632 6.4591 -1.6021 O.co2 1 <0> -0.6256 12 O3 -1.1077 5.8051 0.9085 O.3 1 <0> -0.5509 13 H2 -2.1455 1.1980 0.0187 H 1 <0> 0.1235 14 H3 -2.1803 3.6592 0.0412 H 1 <0> 0.1217 15 H4 2.0832 3.7287 0.0021 H 1 <0> 0.1284 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1225 17 H6 2.7012 0.9380 -0.9021 H 1 <0> 0.3873 18 H7 -1.9938 5.5064 0.6619 H 1 <0> 0.3711 19 O4 0.5505 5.6368 -2.3404 O.co2 1 <0> -0.7554 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 18 1 @MOLECULE ZINC17860482 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0468 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2092 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1261 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> -0.0739 5 H2 -0.9114 -2.0803 -2.5268 H 1 <0> 0.3663 6 C4 -1.9631 -1.0610 -1.2165 C.2 1 <0> -0.0487 7 C5 -3.2940 -1.4143 -0.8773 C.2 1 <0> 0.1858 8 C6 -3.4711 -1.0714 0.4189 C.2 1 <0> -0.0907 9 O1 -4.6122 -1.2416 1.1380 O.3 1 <0> -0.4223 10 O2 -2.3240 -0.5389 0.8773 O.3 1 <0> -0.1991 11 O3 -4.2178 -1.9889 -1.7001 O.3 1 <0> -0.7221 12 O4 -1.3616 -1.2303 -2.4268 O.3 1 <0> -0.4706 13 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5515 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5666 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0620 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0526 17 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3770 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3761 19 H7 -4.6655 -2.0918 1.5957 H 1 <0> 0.3437 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 6 2 10 5 12 1 11 6 7 1 12 6 12 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 10 1 17 9 19 1 18 13 17 1 19 14 18 1 @MOLECULE ZINC00395642 17 16 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-methyl-butanoic acid @ATOM 1 C1 3.3851 3.0172 -1.2634 C.3 1 <0> -0.1464 2 C2 2.6961 3.5480 -0.0046 C.3 1 <0> 0.1425 3 C3 2.7554 5.0768 0.0030 C.3 1 <0> -0.1757 4 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.1879 5 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4613 6 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6169 7 O2 3.3619 3.0397 1.1531 O.3 1 <0> -0.5433 8 H1 2.8772 3.4049 -2.1465 H 1 <0> 0.0507 9 H2 4.4260 3.3404 -1.2716 H 1 <0> 0.0432 10 H3 3.3428 1.9280 -1.2688 H 1 <0> 0.1002 11 H4 2.2646 5.4550 0.8998 H 1 <0> 0.0506 12 H5 3.7964 5.4001 -0.0052 H 1 <0> 0.0555 13 H6 2.2476 5.4646 -0.8801 H 1 <0> 0.0590 14 H7 0.7272 3.4820 -0.8762 H 1 <0> 0.0688 15 H8 0.7441 3.4725 0.9036 H 1 <0> 0.0625 16 H9 2.9777 3.3360 1.9896 H 1 <0> 0.3592 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7833 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 17 1 16 7 16 1 @MOLECULE ZINC02558002 14 14 0 0 0 SMALL USER_CHARGES (5S)-5-(hydroxymethyl)-5H-furan-2-one @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1134 2 C2 -1.0923 1.8532 0.0166 C.2 1 <0> -0.2197 3 C3 -0.6827 3.2601 0.0253 C.2 1 <0> 0.4865 4 O1 -1.4433 4.2080 0.0372 O.2 1 <0> -0.4508 5 O2 0.6606 3.3475 0.0132 O.3 1 <0> -0.3108 6 C4 1.1891 1.9916 0.0014 C.3 1 <0> 0.0833 7 H1 1.7979 1.8183 0.8887 H 1 <0> 0.1348 8 C5 2.0213 1.7599 -1.2614 C.3 1 <0> 0.0772 9 O3 3.2123 2.5470 -1.1981 O.3 1 <0> -0.5641 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1803 11 H3 -2.1134 1.5015 0.0192 H 1 <0> 0.1714 12 H4 2.2863 0.7050 -1.3334 H 1 <0> 0.0761 13 H5 1.4406 2.0492 -2.1373 H 1 <0> 0.0600 14 H6 3.7894 2.4497 -1.9679 H 1 <0> 0.3890 @BOND 1 1 6 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 8 9 1 12 8 12 1 13 8 13 1 14 9 14 1 @MOLECULE ZINC00901052 12 11 0 0 0 SMALL USER_CHARGES 4-amino-4-oxo-but-2-enoic acid @ATOM 1 C1 -2.4554 1.2435 0.0205 C.2 1 <0> -0.2188 2 C2 -1.3019 1.9305 0.0187 C.2 1 <0> -0.0681 3 C3 -0.0144 1.2103 0.0087 C.2 1 <0> 0.4715 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6256 5 C4 -3.7442 1.9645 0.0305 C.2 1 <0> 0.5523 6 O2 -3.7607 3.1797 0.0372 O.2 1 <0> -0.5559 7 N1 -4.9022 1.2748 0.0322 N.am 1 <0> -0.8569 8 H1 -2.4407 0.1636 0.0145 H 1 <0> 0.1334 9 H2 -1.3166 3.0104 0.0247 H 1 <0> 0.1196 10 H3 -4.8890 0.3049 0.0269 H 1 <0> 0.4015 11 H4 -5.7487 1.7483 0.0388 H 1 <0> 0.3959 12 O3 1.1433 1.8999 0.0013 O.co2 1 <0> -0.7490 @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 2 7 3 12 1 8 5 6 2 9 5 7 am 10 7 10 1 11 7 11 1 @MOLECULE ZINC08551359 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0492 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0848 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1144 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0325 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1334 6 C4 -1.4086 -2.0397 -0.1212 C.2 1 <0> 0.3161 7 O1 -1.5015 -2.6391 -1.1654 O.2 1 <0> -0.4253 8 C5 -1.2722 -2.7986 1.1737 C.3 1 <0> 0.0627 9 H3 -0.5531 -2.2922 1.8176 H 1 <0> 0.1465 10 C6 -2.6307 -2.8589 1.8749 C.3 1 <0> 0.0509 11 O2 -2.4790 -3.4757 3.1550 O.3 1 <0> -0.5571 12 O3 -0.8168 -4.1256 0.9024 O.3 1 <0> -0.5300 13 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5341 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5391 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5637 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0674 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0540 18 H6 -3.0191 -1.8485 2.0022 H 1 <0> 0.0611 19 H7 -3.3259 -3.4420 1.2708 H 1 <0> 0.0561 20 H8 -3.3023 -3.5476 3.6570 H 1 <0> 0.3863 21 H9 -1.4092 -4.6361 0.3335 H 1 <0> 0.3808 22 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3899 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3785 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 10 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 23 1 23 15 24 1 @MOLECULE ZINC01587152 42 44 0 0 0 SMALL USER_CHARGES N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)-prop-2-enamide @ATOM 1 C1 -0.0145 4.3057 0.0313 C.ar 1 <0> -0.0833 2 C2 -0.0387 5.6821 0.0326 C.ar 1 <0> -0.1481 3 C3 -1.2533 6.3584 0.0420 C.ar 1 <0> 0.1188 4 C4 -2.4491 5.6494 0.0443 C.ar 1 <0> -0.1481 5 C5 -2.4359 4.2728 0.0368 C.ar 1 <0> -0.0759 6 C6 -1.2157 3.5871 0.0273 C.ar 1 <0> -0.0885 7 C7 -1.1957 2.1173 0.0192 C.2 1 <0> -0.0136 8 C8 -0.0178 1.4583 0.0101 C.2 1 <0> -0.2167 9 C9 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5467 10 O1 -1.0437 -0.6270 0.0087 O.2 1 <0> -0.5442 11 N1 1.1783 -0.6620 -0.0127 N.am 1 <0> -0.7280 12 C10 1.1981 -2.1268 -0.0208 C.3 1 <0> 0.1242 13 C11 2.6473 -2.6171 -0.0373 C.3 1 <0> -0.0533 14 C12 2.6678 -4.1240 -0.0456 C.2 1 <0> -0.1742 15 C13 2.7825 -4.9267 1.0243 C.2 1 <0> 0.0675 16 N2 2.7628 -6.2363 0.6294 N.pl3 1 <0> -0.5937 17 H1 2.8308 -6.9991 1.2247 H 1 <0> 0.4184 18 C14 2.6314 -6.3101 -0.7414 C.ar 1 <0> 0.0883 19 C15 2.5599 -4.9902 -1.2220 C.ar 1 <0> -0.0842 20 C16 2.4315 -4.7523 -2.5920 C.ar 1 <0> -0.0978 21 C17 2.3617 -5.8190 -3.4660 C.ar 1 <0> 0.0791 22 C18 2.4260 -7.1245 -2.9864 C.ar 1 <0> -0.1210 23 C19 2.5598 -7.3707 -1.6380 C.ar 1 <0> -0.1122 24 O2 2.2300 -5.5935 -4.8006 O.3 1 <0> -0.4982 25 O3 -1.2717 7.7156 0.0494 O.3 1 <0> -0.4988 26 H2 0.9296 3.7813 0.0288 H 1 <0> 0.1327 27 H3 0.8876 6.2376 0.0308 H 1 <0> 0.1332 28 H4 -3.3900 6.1794 0.0517 H 1 <0> 0.1338 29 H5 -3.3654 3.7229 0.0386 H 1 <0> 0.1343 30 H6 -2.1236 1.5646 0.0206 H 1 <0> 0.1376 31 H7 0.9101 2.0110 0.0042 H 1 <0> 0.1299 32 H8 2.0116 -0.1656 -0.0180 H 1 <0> 0.4016 33 H9 0.6978 -2.5019 0.8720 H 1 <0> 0.0685 34 H10 0.6808 -2.4923 -0.9079 H 1 <0> 0.0692 35 H11 3.1477 -2.2421 -0.9301 H 1 <0> 0.0776 36 H12 3.1647 -2.2516 0.8498 H 1 <0> 0.0777 37 H13 2.8758 -4.5886 2.0458 H 1 <0> 0.1725 38 H14 2.3819 -3.7401 -2.9653 H 1 <0> 0.1278 39 H15 2.3708 -7.9519 -3.6784 H 1 <0> 0.1326 40 H16 2.6094 -8.3873 -1.2770 H 1 <0> 0.1256 41 H17 1.3127 -5.5405 -5.1019 H 1 <0> 0.3878 42 H18 -1.2725 8.1041 0.9349 H 1 <0> 0.3945 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 2 14 7 30 1 15 8 9 1 16 8 31 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 32 1 21 12 13 1 22 12 33 1 23 12 34 1 24 13 14 1 25 13 35 1 26 13 36 1 27 14 19 1 28 14 15 2 29 15 16 1 30 15 37 1 31 16 17 1 32 16 18 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 38 1 38 21 22 ar 39 21 24 1 40 22 23 ar 41 22 39 1 42 23 40 1 43 24 41 1 44 25 42 1 @MOLECULE ZINC08855117 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3929 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5098 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2660 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.1006 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5751 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6441 7 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5068 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4254 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2349 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4481 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.3079 12 H1 3.2875 3.9499 -0.6050 H 1 <0> 0.1259 13 C7 4.0652 3.8823 1.4291 C.3 1 <0> 0.0797 14 H2 4.2246 3.0624 2.1294 H 1 <0> 0.0870 15 C8 5.2886 4.8260 1.4130 C.3 1 <0> 0.0476 16 H3 6.0527 4.4725 2.1053 H 1 <0> 0.0882 17 C9 5.8008 4.7517 -0.0425 C.3 1 <0> 0.0502 18 H4 5.3855 5.5683 -0.6331 H 1 <0> 0.1009 19 O2 5.3237 3.4812 -0.5394 O.3 1 <0> -0.3451 20 C10 7.3298 4.7983 -0.0721 C.3 1 <0> 0.0816 21 O3 7.7788 4.8459 -1.4279 O.3 1 <0> -0.5636 22 O4 4.8961 6.1603 1.7411 O.3 1 <0> -0.5389 23 O5 2.8780 4.6029 1.7656 O.3 1 <0> -0.5264 24 H5 -0.9686 1.8618 0.0259 H 1 <0> 0.2205 25 H6 5.4770 0.9040 -0.0462 H 1 <0> 0.2262 26 H7 7.6765 5.6861 0.4569 H 1 <0> 0.0676 27 H8 7.7300 3.9075 0.4121 H 1 <0> 0.0616 28 H9 8.7406 4.8772 -1.5228 H 1 <0> 0.3874 29 H10 5.6256 6.7950 1.7457 H 1 <0> 0.3881 30 H11 2.8760 4.9599 2.6642 H 1 <0> 0.3918 31 H12 -0.8330 -0.4976 0.0077 H 1 <0> 0.4276 @BOND 1 1 6 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 31 1 12 8 9 2 13 9 10 1 14 9 25 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 26 1 30 20 27 1 31 21 28 1 32 22 29 1 33 23 30 1 @MOLECULE ZINC01529407 28 27 0 0 0 SMALL USER_CHARGES 2-amino-4-(2-amino-2-carboxy-ethyl)sulfanyl-butanoic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1116 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0947 3 S1 -1.6997 -0.6320 0.0149 S.3 1 <0> -0.2551 4 C3 -1.5023 -2.4351 0.0033 C.3 1 <0> -0.1042 5 C4 -2.8807 -3.0992 0.0129 C.3 1 <0> 0.0049 6 H1 -3.4558 -2.7304 0.8623 H 1 <0> 0.1481 7 C5 -2.7178 -4.5930 0.1272 C.2 1 <0> 0.4600 8 O1 -2.8039 -5.2872 -0.8580 O.co2 1 <0> -0.6055 9 C6 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0115 10 H2 1.9535 1.6326 -0.8497 H 1 <0> 0.1418 11 C7 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4537 12 O2 1.5494 4.2415 0.8685 O.co2 1 <0> -0.6111 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1225 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0965 15 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1008 16 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0831 17 H7 -0.9605 -2.7356 -0.8935 H 1 <0> 0.1044 18 H8 -0.9435 -2.7451 0.8864 H 1 <0> 0.1287 19 H9 -3.0744 -3.1094 -2.0367 H 1 <0> 0.4360 20 H10 -4.5252 -3.1509 -1.2246 H 1 <0> 0.4379 21 H11 1.6117 2.0489 2.0490 H 1 <0> 0.4367 22 H12 2.1741 0.6659 1.3164 H 1 <0> 0.4180 23 O3 -2.4771 -5.1523 1.3234 O.co2 1 <0> -0.6938 24 N1 -3.5878 -2.7523 -1.2325 N.4 1 <0> -0.6266 25 H13 -3.6587 -1.7307 -1.3071 H 1 <0> 0.4266 26 O4 1.2100 4.1365 -1.3126 O.co2 1 <0> -0.6978 27 N2 2.1131 1.6800 1.2427 N.4 1 <0> -0.6281 28 H14 3.0618 2.0726 1.2299 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 24 1 15 7 8 2 16 7 23 1 17 9 10 1 18 9 11 1 19 9 27 1 20 11 12 2 21 11 26 1 22 19 24 1 23 20 24 1 24 21 27 1 25 22 27 1 26 24 25 1 27 27 28 1 @MOLECULE ZINC05273947 26 26 0 0 0 SMALL USER_CHARGES 2-amino-3-(4-hydroxyphenyl)-propanamide @ATOM 1 C1 0.8913 -1.1295 -2.0993 C.ar 1 <0> -0.1164 2 C2 0.8627 -2.5042 -2.2335 C.ar 1 <0> -0.1372 3 C3 -0.2079 -3.1157 -2.8695 C.ar 1 <0> 0.1323 4 C4 -1.2498 -2.3451 -3.3646 C.ar 1 <0> -0.1360 5 C5 -1.2190 -0.9713 -3.2233 C.ar 1 <0> -0.0835 6 C6 -0.1511 -0.3642 -2.5887 C.ar 1 <0> -0.1447 7 C7 -0.1202 1.1347 -2.4355 C.3 1 <0> -0.0890 8 C8 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0174 9 H1 -1.8010 1.1074 -1.0883 H 1 <0> 0.1654 10 C9 -0.8745 3.0288 -1.0239 C.2 1 <0> 0.5091 11 O1 -0.0660 3.6371 -0.3553 O.2 1 <0> -0.5225 12 N1 -1.8437 3.6959 -1.6812 N.am 1 <0> -0.8232 13 O2 -0.2357 -4.4674 -3.0076 O.3 1 <0> -0.4970 14 H2 1.7266 -0.6526 -1.6082 H 1 <0> 0.1291 15 H3 1.6748 -3.1020 -1.8468 H 1 <0> 0.1397 16 H4 -2.0845 -2.8189 -3.8598 H 1 <0> 0.1403 17 H5 -2.0298 -0.3709 -3.6086 H 1 <0> 0.1356 18 H6 -0.6513 1.5960 -3.2681 H 1 <0> 0.1255 19 H7 0.9143 1.4781 -2.4294 H 1 <0> 0.1081 20 H8 -2.4904 3.2094 -2.2160 H 1 <0> 0.4138 21 H9 -1.8946 4.6626 -1.6195 H 1 <0> 0.4257 22 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4434 23 H11 0.9253 1.3792 0.0006 H 1 <0> 0.4439 24 H12 0.1762 -4.7882 -3.8216 H 1 <0> 0.4049 25 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6309 26 H13 -0.4761 1.3157 0.8986 H 1 <0> 0.4460 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 10 1 18 8 25 1 19 10 11 2 20 10 12 am 21 12 20 1 22 12 21 1 23 13 24 1 24 22 25 1 25 23 25 1 26 25 26 1 @MOLECULE ZINC13558688 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1489 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1254 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0512 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1374 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> 0.4858 6 O1 -1.7304 -2.7338 0.8289 O.co2 1 <0> -0.6639 7 O2 -1.0874 -2.5501 -1.1742 O.co2 1 <0> -0.6290 8 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.6150 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0880 10 N2 1.3968 3.5202 0.0076 N.pl3 1 <0> -0.6596 11 C6 2.5167 4.1872 0.0005 C.cat 1 <0> 0.7598 12 N3 3.7164 3.5161 -0.0145 N.pl3 1 <0> -0.7959 13 N4 2.4980 5.5619 0.0081 N.pl3 1 <0> -0.5665 14 O3 3.7145 6.2865 0.0004 O.3 1 <0> -0.2934 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0972 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0748 17 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1204 18 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0919 19 H6 -1.5715 -0.5604 2.0487 H 1 <0> 0.4335 20 H7 -2.0949 0.8443 1.3648 H 1 <0> 0.4080 21 H8 1.9439 1.6943 0.8826 H 1 <0> 0.1063 22 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.1102 23 H10 3.7296 2.5462 -0.0199 H 1 <0> 0.4378 24 H11 4.5498 4.0125 -0.0198 H 1 <0> 0.4453 25 H12 1.6515 6.0354 0.0187 H 1 <0> 0.4463 26 H13 3.6004 7.2467 0.0066 H 1 <0> 0.4300 27 H14 0.5503 3.9937 0.0183 H 1 <0> 0.4377 28 H15 -3.0299 -0.5100 1.2835 H 1 <0> 0.4386 @BOND 1 1 2 1 2 1 9 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 19 1 14 8 20 1 15 8 28 1 16 9 10 1 17 9 21 1 18 9 22 1 19 10 11 2 20 10 27 1 21 11 12 1 22 11 13 1 23 12 23 1 24 12 24 1 25 13 14 1 26 13 25 1 27 14 26 1 @MOLECULE ZINC01529413 12 12 0 0 0 SMALL USER_CHARGES cyclohexa-2,4-diene-1,6-dione @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0647 2 C2 1.1589 1.7487 0.0004 C.2 1 <0> -0.1966 3 C3 1.1177 3.2252 0.0036 C.2 1 <0> 0.3455 4 O1 2.0472 3.8976 0.3999 O.2 1 <0> -0.3875 5 C4 -0.1580 3.8430 -0.5184 C.2 1 <0> 0.3454 6 O2 -0.1652 4.8874 -1.1367 O.2 1 <0> -0.3875 7 C5 -1.3960 3.0918 -0.2272 C.2 1 <0> -0.1964 8 C6 -1.2972 1.7679 0.0179 C.2 1 <0> -0.0650 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1461 10 H2 2.1010 1.2208 -0.0075 H 1 <0> 0.1573 11 H3 -2.3552 3.5879 -0.2148 H 1 <0> 0.1574 12 H4 -2.1946 1.2064 0.2318 H 1 <0> 0.1459 @BOND 1 1 8 1 2 1 2 2 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 5 1 8 5 6 2 9 5 7 1 10 7 8 2 11 7 11 1 12 8 12 1 @MOLECULE ZINC04095844 31 33 0 0 0 SMALL USER_CHARGES 4-amino-1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]-pyrimidin-2-one @ATOM 1 C1 4.1104 0.8828 5.9948 C.2 1 <0> -0.3240 2 C2 4.0544 1.4610 4.7716 C.2 1 <0> 0.2119 3 N1 2.9729 2.2221 4.4432 N.am 1 <0> -0.5186 4 C3 1.9666 2.3881 5.3211 C.2 1 <0> 0.6492 5 O1 1.0040 3.0691 5.0085 O.2 1 <0> -0.5118 6 N2 2.0046 1.8215 6.5258 N.2 1 <0> -0.5722 7 C4 3.0396 1.0765 6.8915 C.2 1 <0> 0.4620 8 N3 3.0681 0.4965 8.1386 N.pl3 1 <0> -0.7557 9 C5 2.9025 2.8581 3.1253 C.3 1 <0> 0.2917 10 H1 3.8449 2.7306 2.5925 H 1 <0> 0.1248 11 C6 1.7360 2.2657 2.3040 C.3 1 <0> 0.0102 12 H2 0.9795 1.8232 2.9521 H 1 <0> 0.1247 13 C7 1.1716 3.4763 1.5266 C.3 1 <0> 0.0233 14 H3 0.1227 3.6483 1.7678 H 1 <0> 0.1244 15 C8 2.0642 4.6564 1.9704 C.3 1 <0> 0.0875 16 H4 2.8780 4.8046 1.2606 H 1 <0> 0.1009 17 O2 2.5857 4.2609 3.2578 O.3 1 <0> -0.3408 18 C9 1.2318 5.9334 2.1024 C.3 1 <0> 0.0871 19 O3 2.0928 7.0346 2.3994 O.3 1 <0> -0.5673 20 O4 1.3545 3.2639 0.1133 O.3 1 <0> -0.6511 21 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.0779 22 O5 2.2196 1.2285 -1.1996 O.2 1 <0> -1.0240 23 O6 2.2684 1.3036 1.3709 O.3 1 <0> -0.6541 24 H5 4.9601 0.2792 6.2776 H 1 <0> 0.1581 25 H6 4.8600 1.3237 4.0656 H 1 <0> 0.1787 26 H7 3.0263 1.2093 8.8387 H 1 <0> 0.3709 27 H8 3.8262 -0.0477 8.4032 H 1 <0> 0.3776 28 H9 0.7080 6.1241 1.1658 H 1 <0> 0.0738 29 H10 0.5060 5.8125 2.9066 H 1 <0> 0.0643 30 H11 1.6319 7.8790 2.4971 H 1 <0> 0.3803 31 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -1.0597 @BOND 1 1 7 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 25 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 26 1 13 8 27 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 23 1 19 11 13 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 28 1 28 18 29 1 29 19 30 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 31 1 @MOLECULE ZINC00901499 23 23 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 -0.7280 1.5798 1.2682 C.3 1 <0> -0.1732 2 C2 0.0527 1.1187 2.5029 C.3 1 <0> 0.0748 3 H1 0.0615 0.0295 2.5445 H 1 <0> 0.0688 4 C3 1.4901 1.6395 2.4084 C.3 1 <0> 0.0851 5 H2 2.0679 1.2699 3.2555 H 1 <0> 0.0773 6 C4 2.1197 1.1432 1.1041 C.3 1 <0> 0.1142 7 H3 2.1624 0.0541 1.1125 H 1 <0> 0.0821 8 O1 1.3279 1.5807 -0.0021 O.3 1 <0> -0.3867 9 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2725 10 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0531 11 O2 -0.7043 1.5594 -1.1493 O.3 1 <0> -0.5418 12 C6 3.5354 1.7086 0.9735 C.3 1 <0> 0.0873 13 O3 4.1645 1.1549 -0.1839 O.3 1 <0> -0.5692 14 O4 1.4821 3.0684 2.4213 O.3 1 <0> -0.5457 15 O5 -0.5671 1.6372 3.6814 O.3 1 <0> -0.5604 16 H5 -0.7789 2.6685 1.2551 H 1 <0> 0.0964 17 H6 -1.7365 1.1674 1.2999 H 1 <0> 0.0837 18 H7 -0.3052 1.2841 -1.9861 H 1 <0> 0.3905 19 H8 3.4860 2.7931 0.8764 H 1 <0> 0.0683 20 H9 4.1135 1.4492 1.8604 H 1 <0> 0.0638 21 H10 5.0671 1.4697 -0.3295 H 1 <0> 0.3843 22 H11 1.0962 3.4523 3.2206 H 1 <0> 0.3865 23 H12 -1.4814 1.3474 3.8050 H 1 <0> 0.3884 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 18 1 18 12 13 1 19 12 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC04095845 30 32 0 0 0 SMALL USER_CHARGES 1-[3-hydroxy-6-(hydroxymethyl)-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]oct-8-yl]pyrimidine-2,4-dione @ATOM 1 C1 1.9758 5.5743 -3.3561 C.2 1 <0> -0.2970 2 C2 1.2482 4.5048 -2.9690 C.2 1 <0> 0.1823 3 N1 -0.1085 4.5082 -3.1464 N.am 1 <0> -0.5261 4 C3 -0.7255 5.5715 -3.6931 C.2 1 <0> 0.7045 5 O1 -1.9327 5.5552 -3.8373 O.2 1 <0> -0.5257 6 N2 -0.0254 6.6531 -4.0822 N.am 1 <0> -0.6604 7 H1 -0.5004 7.4349 -4.4861 H 1 <0> 0.4380 8 C4 1.3139 6.6867 -3.9296 C.2 1 <0> 0.5537 9 O2 1.9483 7.6646 -4.2821 O.2 1 <0> -0.5204 10 C5 -0.8974 3.3455 -2.7316 C.3 1 <0> 0.3022 11 H2 -1.9601 3.5559 -2.8522 H 1 <0> 0.1504 12 C6 -0.5022 2.1142 -3.5743 C.3 1 <0> -0.0067 13 H3 0.2931 2.3371 -4.2856 H 1 <0> 0.1285 14 C7 -0.0902 1.0531 -2.5217 C.3 1 <0> 0.0264 15 H4 0.9935 0.9986 -2.4181 H 1 <0> 0.1275 16 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0716 17 H5 -1.8047 1.3101 -1.1922 H 1 <0> 0.1018 18 O3 -0.6139 3.0257 -1.3579 O.3 1 <0> -0.3557 19 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0910 20 O4 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5654 21 O5 -0.6487 -0.2174 -2.8588 O.3 1 <0> -0.6454 22 P1 -1.4125 0.0137 -4.2775 P.3 1 <0> 2.0752 23 O6 -2.6790 -0.7502 -4.3317 O.2 1 <0> -1.0214 24 O7 -1.6976 1.6199 -4.2253 O.3 1 <0> -0.6432 25 H6 3.0479 5.5830 -3.2259 H 1 <0> 0.1743 26 H7 1.7353 3.6489 -2.5256 H 1 <0> 0.1776 27 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0784 28 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0591 29 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3817 30 O8 -0.4578 -0.3649 -5.5174 O.3 1 <0> -1.0566 @BOND 1 1 8 1 2 1 2 2 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 24 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 27 1 27 19 28 1 28 20 29 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 30 1 @MOLECULE ZINC00388473 23 23 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1775 2 C2 -0.7322 1.5811 1.2663 C.3 1 <0> 0.0756 3 H1 -0.7039 2.6703 1.2977 H 1 <0> 0.0714 4 C3 -2.1897 1.1073 1.2260 C.3 1 <0> 0.0870 5 H2 -2.2199 0.0179 1.2451 H 1 <0> 0.0767 6 C4 -2.8486 1.6148 -0.0594 C.3 1 <0> 0.1140 7 H3 -2.8555 2.7048 -0.0586 H 1 <0> 0.0791 8 O1 -2.1112 1.1437 -1.1892 O.3 1 <0> -0.3904 9 C5 -0.7557 1.5942 -1.2303 C.3 1 <0> 0.2698 10 H4 -0.7348 2.6839 -1.2448 H 1 <0> 0.0583 11 O2 -0.1213 1.0897 -2.4072 O.3 1 <0> -0.5413 12 C6 -4.2858 1.0955 -0.1354 C.3 1 <0> 0.0884 13 O3 -4.9370 1.6615 -1.2745 O.3 1 <0> -0.5679 14 O4 -2.8911 1.6244 2.3585 O.3 1 <0> -0.5557 15 O5 -0.0871 1.0508 2.4259 O.3 1 <0> -0.5602 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0922 17 H6 1.0096 1.4640 0.0003 H 1 <0> 0.0900 18 H7 -0.5402 1.3724 -3.2316 H 1 <0> 0.3922 19 H8 -4.2753 0.0093 -0.2253 H 1 <0> 0.0561 20 H9 -4.8233 1.3801 0.7691 H 1 <0> 0.0763 21 H10 -5.8541 1.3756 -1.3857 H 1 <0> 0.3844 22 H11 -2.5271 1.3426 3.2089 H 1 <0> 0.3930 23 H12 0.8419 1.3056 2.5102 H 1 <0> 0.3883 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 18 1 18 12 13 1 19 12 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC01529420 19 18 0 0 0 SMALL USER_CHARGES 2-hydroxyhexanedioic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0913 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1316 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0641 4 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.0957 5 C4 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4409 6 O1 0.4923 1.6941 3.2786 O.co2 1 <0> -0.6423 7 O2 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5599 8 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1569 9 C6 -0.7654 1.5984 -3.7112 C.2 1 <0> 0.4607 10 O3 -1.7560 2.2791 -3.5872 O.co2 1 <0> -0.6419 11 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0550 12 H3 -0.7675 2.6825 -1.2255 H 1 <0> 0.0614 13 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0709 14 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0510 15 H6 0.2576 3.3450 1.3680 H 1 <0> 0.3662 16 H7 0.9860 1.4765 -2.4981 H 1 <0> 0.0592 17 H8 -0.0218 0.0093 -2.4963 H 1 <0> 0.0607 18 O4 -0.1192 -0.3456 2.6877 O.co2 1 <0> -0.7717 19 O5 -0.3141 1.2870 -4.9364 O.co2 1 <0> -0.7902 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 2 12 5 18 1 13 7 15 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 19 1 @MOLECULE ZINC12374719 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3896 0.0097 C.ar 1 <0> -0.0903 2 C2 1.1691 2.0940 0.0021 C.ar 1 <0> -0.1446 3 C3 2.3804 1.4164 -0.0135 C.ar 1 <0> 0.1107 4 C4 2.4025 0.0286 -0.0216 C.ar 1 <0> -0.1438 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0711 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0376 7 C7 -1.2714 -0.7647 0.0106 C.2 1 <0> -0.2416 8 C8 -2.1312 -0.6984 -1.0395 C.2 1 <0> 0.1309 9 O1 -3.2792 -1.3783 -1.0768 O.3 1 <0> -0.2147 10 C9 -3.8134 -1.9293 0.0301 C.ar 1 <0> 0.1779 11 C10 -5.1368 -2.3510 0.0428 C.ar 1 <0> -0.1735 12 C11 -5.6660 -2.9233 1.1868 C.ar 1 <0> 0.1923 13 C12 -4.8838 -3.0822 2.3291 C.ar 1 <0> -0.2085 14 C13 -3.5815 -2.6701 2.3350 C.ar 1 <0> 0.0091 15 C14 -3.0361 -2.0875 1.1913 C.ar 1 <0> -0.2498 16 C15 -1.6365 -1.6187 1.1568 C.2 1 <0> 0.4339 17 O2 -0.8326 -1.9150 2.0240 O.2 1 <0> -0.4518 18 O3 -6.9599 -3.3335 1.1962 O.3 1 <0> -0.2864 19 C16 -7.4470 -3.9162 2.4066 C.3 1 <0> 0.2226 20 H1 -6.7554 -4.6889 2.7421 H 1 <0> 0.0741 21 C17 -8.8238 -4.5371 2.1564 C.3 1 <0> 0.0665 22 H2 -8.7343 -5.3379 1.4224 H 1 <0> 0.0752 23 C18 -9.3653 -5.1062 3.4714 C.3 1 <0> 0.0795 24 H3 -8.7102 -5.9043 3.8204 H 1 <0> 0.0813 25 C19 -9.4132 -3.9882 4.5174 C.3 1 <0> 0.0898 26 H4 -9.7452 -4.3965 5.4720 H 1 <0> 0.0768 27 C20 -8.0137 -3.3886 4.6765 C.3 1 <0> 0.1118 28 H5 -7.3294 -4.1543 5.0419 H 1 <0> 0.0824 29 O4 -7.5568 -2.9060 3.4114 O.3 1 <0> -0.3615 30 C21 -8.0650 -2.2313 5.6760 C.3 1 <0> 0.0893 31 O5 -6.7415 -1.7473 5.9127 O.3 1 <0> -0.5685 32 O6 -10.3234 -2.9729 4.0899 O.3 1 <0> -0.5284 33 O7 -10.6806 -5.6243 3.2624 O.3 1 <0> -0.5451 34 O8 -9.7169 -3.5359 1.6642 O.3 1 <0> -0.5201 35 O9 3.5472 2.1133 -0.0214 O.3 1 <0> -0.5000 36 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1288 37 H7 1.1551 3.1739 0.0081 H 1 <0> 0.1322 38 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1320 39 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1280 40 H10 -1.8752 -0.0690 -1.8790 H 1 <0> 0.2012 41 H11 -5.7514 -2.2323 -0.8373 H 1 <0> 0.1535 42 H12 -5.3090 -3.5334 3.2135 H 1 <0> 0.1415 43 H13 -2.9771 -2.7942 3.2214 H 1 <0> 0.1460 44 H14 -8.6787 -1.4273 5.2697 H 1 <0> 0.0703 45 H15 -8.4975 -2.5800 6.6138 H 1 <0> 0.0656 46 H16 -6.6979 -1.0111 6.5382 H 1 <0> 0.3853 47 H17 -11.2301 -3.2848 3.9646 H 1 <0> 0.3861 48 H18 -10.7244 -6.3330 2.6060 H 1 <0> 0.3878 49 H19 -9.4327 -3.1290 0.8343 H 1 <0> 0.3822 50 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 41 1 22 12 13 ar 23 12 18 1 24 13 14 ar 25 13 42 1 26 14 15 ar 27 14 43 1 28 15 16 1 29 16 17 2 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 @MOLECULE ZINC03606178 23 23 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 0.6580 -2.0298 -1.2977 C.3 1 <0> -0.1768 2 C2 0.7119 -0.4994 -1.2617 C.3 1 <0> 0.0737 3 H1 1.7513 -0.1714 -1.2484 H 1 <0> 0.0740 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0857 5 H2 0.5310 -0.3660 0.8836 H 1 <0> 0.0818 6 C4 -1.4337 -0.5353 0.0129 C.3 1 <0> 0.1154 7 H3 -1.9743 -0.1392 -0.8468 H 1 <0> 0.0849 8 O1 -1.4126 -1.9626 -0.0534 O.3 1 <0> -0.3935 9 C5 -0.8031 -2.4828 -1.2367 C.3 1 <0> 0.2700 10 H4 -1.3354 -2.1123 -2.1128 H 1 <0> 0.0621 11 O2 -0.8591 -3.9105 -1.2134 O.3 1 <0> -0.5454 12 C6 -2.1310 -0.0946 1.3014 C.3 1 <0> 0.0864 13 O3 -3.5036 -0.4901 1.2595 O.3 1 <0> -0.5673 14 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5477 15 O5 0.0568 0.0293 -2.4164 O.3 1 <0> -0.5528 16 H5 1.2006 -2.4336 -0.4429 H 1 <0> 0.0921 17 H6 1.1123 -2.3887 -2.2213 H 1 <0> 0.0902 18 H7 -1.7566 -4.2683 -1.1739 H 1 <0> 0.3911 19 H8 -1.6439 -0.5630 2.1567 H 1 <0> 0.0531 20 H9 -2.0681 0.9895 1.3962 H 1 <0> 0.0741 21 H10 -4.0084 -0.2426 2.0463 H 1 <0> 0.3826 22 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3844 23 H12 0.4546 -0.2444 -3.2542 H 1 <0> 0.3819 @BOND 1 1 9 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 9 10 1 16 9 11 1 17 11 18 1 18 12 13 1 19 12 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE ZINC01529421 19 18 0 0 0 SMALL USER_CHARGES 2-hydroxyhexanedioic acid @ATOM 1 C1 1.4170 2.0324 -0.0006 C.3 1 <0> -0.0914 2 C2 1.3963 3.5622 0.0079 C.3 1 <0> -0.1316 3 C3 2.8317 4.0918 -0.0030 C.3 1 <0> 0.0642 4 H1 3.3845 3.6600 0.8313 H 1 <0> 0.0957 5 C4 2.8143 5.5929 0.1291 C.2 1 <0> 0.4409 6 O1 3.2115 6.2839 -0.7790 O.co2 1 <0> -0.6423 7 O2 3.4639 3.7290 -1.2321 O.3 1 <0> -0.5599 8 C5 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1569 9 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4607 10 O3 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6419 11 H2 1.9442 1.6713 0.8825 H 1 <0> 0.0550 12 H3 1.9272 1.6808 -0.8974 H 1 <0> 0.0614 13 H4 0.8691 3.9233 -0.8752 H 1 <0> 0.0509 14 H5 0.8861 3.9137 0.9047 H 1 <0> 0.0708 15 H6 3.0245 4.0796 -2.0189 H 1 <0> 0.3662 16 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0592 17 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0607 18 O4 2.3575 6.1623 1.2555 O.co2 1 <0> -0.7717 19 O5 -1.1511 -0.6910 0.0093 O.co2 1 <0> -0.7902 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 5 1 10 3 7 1 11 5 6 2 12 5 18 1 13 7 15 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 19 1 @MOLECULE ZINC13518235 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3016 0.0092 C.cat 1 <0> 0.4365 2 N1 1.2436 1.7855 -0.0002 N.pl3 1 <0> -0.4955 3 C2 2.0982 0.6950 -0.0142 C.2 1 <0> -0.2059 4 C3 3.4745 0.5299 -0.0283 C.2 1 <0> 0.5861 5 N2 3.9788 -0.7408 -0.0399 N.am 1 <0> -0.6200 6 H1 4.9389 -0.8788 -0.0495 H 1 <0> 0.4407 7 C4 3.1508 -1.8005 -0.0377 C.2 1 <0> 0.6672 8 O1 3.6271 -2.9248 -0.0483 O.2 1 <0> -0.4779 9 N3 1.8330 -1.6603 -0.0240 N.2 1 <0> -0.5499 10 C5 1.2712 -0.4456 -0.0125 C.2 1 <0> 0.4355 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5091 12 N5 4.3106 1.6157 -0.0308 N.pl3 1 <0> -0.7959 13 H2 -0.9098 1.9070 0.0251 H 1 <0> 0.2831 14 H3 3.9410 2.5125 -0.0228 H 1 <0> 0.4338 15 H4 5.2720 1.4875 -0.0407 H 1 <0> 0.4342 16 H5 1.5019 2.7205 0.0020 H 1 <0> 0.4639 17 H6 -0.7847 -0.5715 0.0065 H 1 <0> 0.4733 @BOND 1 1 11 2 2 1 2 1 3 1 13 1 4 2 3 1 5 2 16 1 6 3 10 1 7 3 4 2 8 4 5 1 9 4 12 1 10 5 6 1 11 5 7 am 12 7 8 2 13 7 9 1 14 9 10 2 15 10 11 1 16 11 17 1 17 12 14 1 18 12 15 1 @MOLECULE ZINC01532581 32 33 0 0 0 SMALL USER_CHARGES [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 0.4270 5.1989 -1.2932 C.2 1 <0> -0.3349 2 C2 0.3245 3.9262 -0.8425 C.2 1 <0> 0.2254 3 N1 1.4550 3.2490 -0.4956 N.am 1 <0> -0.5194 4 C3 2.6607 3.8353 -0.6103 C.2 1 <0> 0.6538 5 O1 3.6626 3.2124 -0.2999 O.2 1 <0> -0.5428 6 N2 2.7783 5.0843 -1.0576 N.2 1 <0> -0.5822 7 C4 1.7052 5.7841 -1.4020 C.2 1 <0> 0.4628 8 N3 1.8388 7.0732 -1.8632 N.pl3 1 <0> -0.7575 9 C5 1.3576 1.8735 -0.0008 C.3 1 <0> 0.2856 10 H1 1.7950 1.7905 0.9941 H 1 <0> 0.1096 11 C6 2.0444 0.8904 -0.9828 C.3 1 <0> -0.1828 12 C7 1.3184 -0.4407 -0.6698 C.3 1 <0> 0.0761 13 H2 1.1139 -0.9891 -1.5893 H 1 <0> 0.0871 14 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0907 15 H3 -0.0352 -0.3809 1.0241 H 1 <0> 0.0961 16 O2 -0.0174 1.4332 0.0099 O.3 1 <0> -0.3524 17 C9 -1.1924 -0.5362 -0.7922 C.3 1 <0> 0.1360 18 O3 -2.4032 -0.2122 -0.1059 O.3 1 <0> -0.7510 19 P1 -3.8599 -0.6197 -0.6575 P.3 1 <0> 2.1314 20 O4 -4.0277 -0.1047 -2.0348 O.2 1 <0> -1.1640 21 O5 2.0958 -1.2390 0.2249 O.3 1 <0> -0.5529 22 H4 -0.4563 5.7556 -1.5693 H 1 <0> 0.1578 23 H5 -0.6430 3.4543 -0.7550 H 1 <0> 0.1923 24 H6 2.2762 7.6348 -1.1609 H 1 <0> 0.3680 25 H7 1.0524 7.5825 -2.1143 H 1 <0> 0.3777 26 H8 3.1107 0.8109 -0.7714 H 1 <0> 0.1028 27 H9 1.8755 1.1918 -2.0166 H 1 <0> 0.0876 28 H10 -1.2027 -0.0802 -1.7822 H 1 <0> 0.0435 29 H11 -1.1096 -1.6185 -0.8916 H 1 <0> 0.0555 30 H12 2.9357 -1.5415 -0.1466 H 1 <0> 0.3775 31 O6 -4.0022 -2.2234 -0.6632 O.3 1 <0> -1.1998 32 O7 -4.9916 0.0162 0.2948 O.3 1 <0> -1.1777 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 26 1 19 11 27 1 20 12 13 1 21 12 14 1 22 12 21 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 28 1 28 17 29 1 29 18 19 1 30 19 20 2 31 19 31 1 32 19 32 1 33 21 30 1 @MOLECULE ZINC13512198 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1092 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1865 3 C3 -1.1344 -0.6883 0.0037 C.2 1 <0> -0.0810 4 C4 -1.1888 -2.1831 -0.0180 C.3 1 <0> -0.0660 5 C5 0.1120 -2.8216 0.3546 C.2 1 <0> -0.2199 6 C6 1.2677 -2.1621 0.3580 C.2 1 <0> 0.0344 7 C7 1.2851 -0.7298 -0.0141 C.2 1 <0> 0.4295 8 O1 2.3213 -0.1692 -0.3180 O.2 1 <0> -0.4289 9 O2 2.4207 -2.7991 0.6942 O.3 1 <0> -0.4659 10 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0741 11 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0743 12 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0740 13 H4 -2.0648 -0.1401 0.0220 H 1 <0> 0.1321 14 H5 -1.9560 -2.5164 0.6808 H 1 <0> 0.1041 15 H6 -1.4652 -2.5095 -1.0206 H 1 <0> 0.1086 16 H7 0.1129 -3.8649 0.6337 H 1 <0> 0.1288 17 H8 2.3038 -3.7328 0.9167 H 1 <0> 0.3976 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 2 13 5 16 1 14 6 7 1 15 6 9 1 16 7 8 2 17 9 17 1 @MOLECULE ZINC00056596 15 15 0 0 0 SMALL USER_CHARGES 3,5-dibromo-4-hydroxy-benzoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0298 2 C2 -1.2320 1.7592 0.0174 C.ar 1 <0> -0.1087 3 C3 -1.2456 3.1569 0.0304 C.ar 1 <0> -0.0204 4 C4 -0.0582 3.8556 0.0233 C.ar 1 <0> -0.1272 5 C5 1.1527 3.1722 0.0081 C.ar 1 <0> 0.1528 6 C6 1.1705 1.7818 0.0005 C.ar 1 <0> -0.1264 7 Br1 2.8208 0.8587 -0.0196 Br 1 <0> -0.0428 8 O1 2.3204 3.8641 0.0011 O.3 1 <0> -0.4761 9 Br2 -0.0752 5.7465 0.0348 Br 1 <0> -0.0422 10 C7 -2.5007 1.0074 0.0198 C.2 1 <0> 0.4924 11 O2 -2.4870 -0.2075 0.0136 O.co2 1 <0> -0.6210 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1490 13 H2 -2.1857 3.6884 0.0418 H 1 <0> 0.1528 14 H3 2.6507 4.0693 -0.8843 H 1 <0> 0.3904 15 O3 -3.6752 1.6679 0.0290 O.co2 1 <0> -0.7427 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 14 1 14 10 11 2 15 10 15 1 @MOLECULE ZINC00396530 18 18 0 0 0 SMALL USER_CHARGES 2-formamidobenzoic acid @ATOM 1 C1 -4.8471 -0.1202 -0.2526 C.ar 1 <0> -0.1564 2 C2 -3.6661 -0.8392 -0.1588 C.ar 1 <0> -0.1083 3 C3 -2.4545 -0.1842 -0.0692 C.ar 1 <0> -0.1412 4 C4 -2.4127 1.2037 -0.0618 C.ar 1 <0> 0.1663 5 C5 -3.6066 1.9349 -0.1566 C.ar 1 <0> -0.1457 6 C6 -4.8251 1.2574 -0.2521 C.ar 1 <0> -0.0624 7 C7 -3.5757 3.4084 -0.1559 C.2 1 <0> 0.4953 8 O1 -2.5109 3.9938 -0.1717 O.co2 1 <0> -0.6355 9 N1 -1.1918 1.8665 0.0334 N.am 1 <0> -0.6503 10 C8 -0.0969 1.3508 -0.5597 C.2 1 <0> 0.4878 11 O2 -0.1561 0.2703 -1.1072 O.2 1 <0> -0.5592 12 H1 -5.7895 -0.6424 -0.3268 H 1 <0> 0.1162 13 H2 -3.6936 -1.9188 -0.1604 H 1 <0> 0.1165 14 H3 -1.5383 -0.7518 -0.0006 H 1 <0> 0.1332 15 H4 -5.7484 1.8129 -0.3257 H 1 <0> 0.1321 16 H5 -1.1292 2.6994 0.5267 H 1 <0> 0.4246 17 H6 0.8319 1.9018 -0.5514 H 1 <0> 0.1352 18 O3 -4.7281 4.1066 -0.1379 O.co2 1 <0> -0.7483 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 18 1 15 9 10 am 16 9 16 1 17 10 11 2 18 10 17 1 @MOLECULE ZINC19203131 79 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6456 1.7280 -2.5152 C.3 1 <0> -0.1468 2 C2 0.6518 0.1970 -2.6000 C.3 1 <0> -0.0447 3 C3 -0.6848 -0.2429 -3.1979 C.3 1 <0> -0.1006 4 C4 -0.7983 -1.7627 -3.2148 C.3 1 <0> -0.0867 5 C5 -0.6469 -2.3346 -1.8057 C.3 1 <0> -0.1308 6 C6 0.6905 -1.8984 -1.2096 C.3 1 <0> -0.0666 7 C7 0.8269 -0.3802 -1.1995 C.3 1 <0> -0.0489 8 H1 0.0653 0.0529 -0.5359 H 1 <0> 0.1118 9 C8 2.1956 -0.0004 -0.6658 C.2 1 <0> 0.0093 10 C9 2.2431 0.3732 0.6187 C.2 1 <0> -0.2654 11 C10 3.5050 0.7729 1.2574 C.2 1 <0> 0.4015 12 O1 3.4908 1.2728 2.3648 O.2 1 <0> -0.4605 13 C11 4.7755 0.5041 0.4842 C.3 1 <0> -0.1130 14 H2 4.9710 -0.5882 0.5585 H 1 <0> 0.0967 15 C12 5.9968 1.1756 1.1081 C.3 1 <0> -0.0223 16 C13 6.2668 0.5019 2.4653 C.3 1 <0> -0.1186 17 C14 7.5457 1.0708 3.0731 C.3 1 <0> -0.1465 18 C15 8.7380 0.7505 2.1811 C.3 1 <0> 0.1179 19 H3 8.8771 -0.3354 2.1410 H 1 <0> 0.0474 20 C16 8.5467 1.2746 0.7575 C.3 1 <0> -0.0367 21 C17 7.1909 0.9192 0.1935 C.3 1 <0> -0.0601 22 H4 7.2045 -0.1851 0.0186 H 1 <0> 0.0594 23 C18 6.9293 1.5468 -1.1745 C.3 1 <0> -0.1134 24 C19 5.7696 0.7824 -1.8319 C.3 1 <0> -0.1067 25 C20 4.5187 0.8570 -0.9725 C.3 1 <0> -0.0239 26 C21 3.4148 -0.0527 -1.5342 C.3 1 <0> -0.0148 27 C22 3.1328 0.2991 -2.9871 C.3 1 <0> -0.1033 28 C23 1.8055 -0.2685 -3.4816 C.3 1 <0> -0.1081 29 C24 3.9437 -1.4937 -1.5089 C.3 1 <0> -0.1536 30 C25 3.9623 2.2877 -1.0594 C.3 1 <0> -0.1702 31 C26 9.6271 0.5811 -0.1099 C.3 1 <0> -0.1461 32 C27 8.8355 2.7751 0.7129 C.3 1 <0> -0.1331 33 O2 9.9195 1.3359 2.7401 O.3 1 <0> -0.5661 34 C28 5.7635 2.6614 1.3574 C.3 1 <0> -0.1571 35 C29 -0.6693 -3.8687 -1.8928 C.3 1 <0> -0.1216 36 C30 -1.7831 -1.8866 -0.9274 C.2 1 <0> 0.5075 37 O3 -2.9311 -2.1716 -1.2230 O.co2 1 <0> -0.7014 38 O4 -1.5560 -1.2384 0.0799 O.co2 1 <0> -0.6930 39 H5 1.5894 2.0723 -2.0923 H 1 <0> 0.0573 40 H6 0.5207 2.1467 -3.5138 H 1 <0> 0.0482 41 H7 -0.1776 2.0534 -1.8792 H 1 <0> 0.0546 42 H8 -1.5018 0.1991 -2.6316 H 1 <0> 0.0653 43 H9 -0.7422 0.1284 -4.2285 H 1 <0> 0.0478 44 H10 -1.7739 -2.0497 -3.6162 H 1 <0> 0.0592 45 H11 -0.0202 -2.1807 -3.8586 H 1 <0> 0.0444 46 H12 0.7656 -2.2770 -0.1853 H 1 <0> 0.0555 47 H13 1.4905 -2.3449 -1.8038 H 1 <0> 0.0434 48 H14 1.3291 0.3819 1.1968 H 1 <0> 0.1347 49 H15 5.4279 0.6968 3.1338 H 1 <0> 0.0852 50 H16 6.3728 -0.5717 2.3148 H 1 <0> 0.0565 51 H17 7.4651 2.1408 3.2332 H 1 <0> 0.0764 52 H18 7.7039 0.5997 4.0543 H 1 <0> 0.0559 53 H19 6.6826 2.5986 -1.0936 H 1 <0> 0.0701 54 H20 7.8089 1.4405 -1.8139 H 1 <0> 0.0628 55 H21 5.5698 1.2324 -2.8096 H 1 <0> 0.0677 56 H22 6.0904 -0.2480 -1.9838 H 1 <0> 0.0670 57 H23 3.1728 1.3627 -3.1865 H 1 <0> 0.0715 58 H24 3.9326 -0.1572 -3.6049 H 1 <0> 0.0561 59 H25 1.8481 -1.3584 -3.4851 H 1 <0> 0.0668 60 H26 1.6326 0.0715 -4.5080 H 1 <0> 0.0575 61 H27 3.1774 -2.1687 -1.8900 H 1 <0> 0.0693 62 H28 4.8340 -1.5650 -2.1336 H 1 <0> 0.0628 63 H29 4.1952 -1.7705 -0.4850 H 1 <0> 0.0558 64 H30 4.7333 2.9963 -0.7568 H 1 <0> 0.0655 65 H31 3.6583 2.4976 -2.0849 H 1 <0> 0.0648 66 H32 3.1011 2.3834 -0.3983 H 1 <0> 0.0605 67 H33 9.4879 -0.4992 -0.0686 H 1 <0> 0.0487 68 H34 9.5371 0.9199 -1.1420 H 1 <0> 0.0555 69 H35 10.6165 0.8347 0.2707 H 1 <0> 0.0594 70 H36 9.8913 2.9483 0.9212 H 1 <0> 0.0585 71 H37 8.5919 3.1627 -0.2763 H 1 <0> 0.0516 72 H38 8.2291 3.2842 1.4620 H 1 <0> 0.0568 73 H39 10.1330 1.0190 3.6284 H 1 <0> 0.3731 74 H40 4.7879 2.8030 1.8225 H 1 <0> 0.0701 75 H41 6.5404 3.0452 2.0186 H 1 <0> 0.0597 76 H42 5.7954 3.1983 0.4094 H 1 <0> 0.0596 77 H43 0.1537 -4.2090 -2.5213 H 1 <0> 0.0357 78 H44 -0.5621 -4.2909 -0.8937 H 1 <0> 0.0427 79 H45 -1.6154 -4.1942 -2.3252 H 1 <0> 0.0551 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 7 1 6 2 28 1 7 2 3 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 46 1 19 6 47 1 20 7 8 1 21 7 9 1 22 9 26 1 23 9 10 2 24 10 11 1 25 10 48 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 25 1 30 13 15 1 31 15 21 1 32 15 16 1 33 15 34 1 34 16 17 1 35 16 49 1 36 16 50 1 37 17 18 1 38 17 51 1 39 17 52 1 40 18 19 1 41 18 20 1 42 18 33 1 43 20 21 1 44 20 31 1 45 20 32 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 53 1 50 23 54 1 51 24 25 1 52 24 55 1 53 24 56 1 54 25 26 1 55 25 30 1 56 26 27 1 57 26 29 1 58 27 28 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 34 74 1 77 34 75 1 78 34 76 1 79 35 77 1 80 35 78 1 81 35 79 1 82 36 37 2 83 36 38 1 @MOLECULE ZINC04428526 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0106 1.5258 0.0155 C.3 1 <0> -0.1567 2 C2 0.0110 -0.0040 0.0076 C.3 1 <0> -0.0290 3 C3 -1.4250 -0.4604 -0.0781 C.3 1 <0> -0.1111 4 C4 -1.6446 -1.8142 0.5964 C.3 1 <0> -0.1665 5 C5 -1.1481 -1.7001 2.0253 C.2 1 <0> 0.3875 6 O1 -1.8382 -2.0163 2.9718 O.2 1 <0> -0.4568 7 C6 0.2175 -1.1849 2.1965 C.2 1 <0> -0.2396 8 C7 0.7486 -0.4312 1.2382 C.2 1 <0> -0.0225 9 C8 2.1954 0.0123 1.3750 C.3 1 <0> -0.0967 10 C9 2.9338 -0.4089 0.0994 C.3 1 <0> -0.1116 11 C10 2.2226 0.1624 -1.1275 C.3 1 <0> -0.0802 12 H1 2.1659 1.2479 -1.0461 H 1 <0> 0.0912 13 C11 0.8044 -0.4235 -1.2309 C.3 1 <0> -0.0655 14 H2 0.8667 -1.5112 -1.2661 H 1 <0> 0.0738 15 C12 0.0859 0.0631 -2.4856 C.3 1 <0> -0.1242 16 C13 0.9081 -0.2173 -3.7538 C.3 1 <0> -0.0970 17 C14 2.2510 0.4637 -3.5781 C.3 1 <0> -0.1248 18 C15 2.9785 -0.2164 -2.3885 C.3 1 <0> -0.0789 19 H3 2.9826 -1.2983 -2.5207 H 1 <0> 0.0828 20 C16 4.3916 0.3672 -2.5146 C.3 1 <0> -0.1117 21 C17 4.6247 0.3562 -4.0501 C.3 1 <0> -0.1814 22 C18 3.2307 0.3329 -4.7066 C.2 1 <0> 0.3781 23 O2 2.9768 0.2561 -5.8847 O.2 1 <0> -0.4368 24 C19 2.0394 1.9427 -3.2485 C.3 1 <0> -0.1447 25 H4 1.0118 1.9036 0.0052 H 1 <0> 0.0675 26 H5 -0.5401 1.8863 -0.8664 H 1 <0> 0.0679 27 H6 -0.5188 1.8773 0.9134 H 1 <0> 0.0574 28 H7 -2.0610 0.2819 0.4040 H 1 <0> 0.0715 29 H8 -1.7089 -0.5384 -1.1276 H 1 <0> 0.0892 30 H9 -2.7061 -2.0616 0.5923 H 1 <0> 0.0919 31 H10 -1.0822 -2.5853 0.0699 H 1 <0> 0.0984 32 H11 0.7861 -1.4256 3.0826 H 1 <0> 0.1357 33 H12 2.2408 1.0955 1.4878 H 1 <0> 0.0831 34 H13 2.6493 -0.4695 2.2410 H 1 <0> 0.0784 35 H14 3.9565 -0.0333 0.1325 H 1 <0> 0.0733 36 H15 2.9512 -1.4968 0.0338 H 1 <0> 0.0668 37 H16 -0.8751 -0.4453 -2.5651 H 1 <0> 0.0715 38 H17 -0.0865 1.1362 -2.4034 H 1 <0> 0.0756 39 H18 1.0496 -1.2913 -3.8744 H 1 <0> 0.0671 40 H19 0.3964 0.1907 -4.6255 H 1 <0> 0.0722 41 H20 4.4264 1.3846 -2.1251 H 1 <0> 0.0786 42 H21 5.1190 -0.2673 -2.0082 H 1 <0> 0.0784 43 H22 5.1830 1.2432 -4.3493 H 1 <0> 0.0988 44 H23 5.1690 -0.5430 -4.3386 H 1 <0> 0.0946 45 H24 1.3898 2.0316 -2.3778 H 1 <0> 0.0815 46 H25 3.0012 2.4082 -3.0333 H 1 <0> 0.0634 47 H26 1.5765 2.4420 -4.0997 H 1 <0> 0.0594 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 32 1 18 8 9 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 18 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 17 1 34 16 39 1 35 16 40 1 36 17 22 1 37 17 18 1 38 17 24 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 22 1 45 21 43 1 46 21 44 1 47 22 23 2 48 24 45 1 49 24 46 1 50 24 47 1 @MOLECULE ZINC01726893 19 18 0 0 0 SMALL USER_CHARGES (E)-hex-2-en-1-ol @ATOM 1 C1 -5.1842 -2.4858 -2.1847 C.3 1 <0> -0.1545 2 C2 -3.7488 -1.9562 -2.1956 C.3 1 <0> -0.1208 3 C3 -3.1701 -2.0223 -0.7808 C.3 1 <0> -0.0934 4 C4 -1.7563 -1.5007 -0.7915 C.2 1 <0> -0.1438 5 C5 -1.4117 -0.5257 0.0127 C.2 1 <0> -0.1623 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1042 7 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5718 8 H1 -5.5964 -2.4387 -3.1926 H 1 <0> 0.0555 9 H2 -5.1875 -3.5194 -1.8387 H 1 <0> 0.0545 10 H3 -5.7912 -1.8766 -1.5150 H 1 <0> 0.0544 11 H4 -3.7455 -0.9226 -2.5416 H 1 <0> 0.0630 12 H5 -3.1418 -2.5655 -2.8653 H 1 <0> 0.0627 13 H6 -3.1734 -3.0560 -0.4348 H 1 <0> 0.0729 14 H7 -3.7771 -1.4131 -0.1111 H 1 <0> 0.0676 15 H8 -1.0271 -1.9307 -1.4622 H 1 <0> 0.1099 16 H9 -2.1409 -0.0957 0.6834 H 1 <0> 0.1149 17 H10 0.5123 -0.3556 -0.8948 H 1 <0> 0.0503 18 H11 0.5293 -0.3651 0.8851 H 1 <0> 0.0551 19 H12 0.8606 1.8301 0.0037 H 1 <0> 0.3816 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 15 1 13 5 6 1 14 5 16 1 15 6 7 1 16 6 17 1 17 6 18 1 18 7 19 1 @MOLECULE ZINC01529431 28 27 0 0 0 SMALL USER_CHARGES 2-amino-6-ureido-hexanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1281 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1331 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> 0.1361 4 N1 -0.7547 3.4840 1.2773 N.am 1 <0> -0.7480 5 C4 -1.3377 4.1445 2.2973 C.2 1 <0> 0.7046 6 O1 -1.8471 3.5245 3.2108 O.2 1 <0> -0.5946 7 N2 -1.3560 5.4921 2.3047 N.am 1 <0> -0.8669 8 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1295 9 C6 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0168 10 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1390 11 C7 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4553 12 O2 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6166 13 H2 0.5293 -0.3651 0.8851 H 1 <0> 0.0587 14 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.0819 15 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0745 16 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0794 17 H6 -1.7574 1.6419 1.2770 H 1 <0> 0.0687 18 H7 -0.2076 1.6581 2.1523 H 1 <0> 0.0658 19 H8 -0.3482 3.9786 0.5485 H 1 <0> 0.3984 20 H9 -0.9495 5.9867 1.5759 H 1 <0> 0.3980 21 H10 -1.7756 5.9674 3.0388 H 1 <0> 0.4168 22 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.1129 23 H12 1.7408 -0.1202 -1.2645 H 1 <0> 0.0842 24 H13 1.5276 -3.5195 -0.0862 H 1 <0> 0.4338 25 H14 2.4995 -2.1754 -0.2083 H 1 <0> 0.4343 26 O3 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.7019 27 N3 1.5383 -2.5015 -0.1217 N.4 1 <0> -0.6271 28 H15 1.1361 -2.1317 0.7476 H 1 <0> 0.4203 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 am 12 4 19 1 13 5 6 2 14 5 7 am 15 7 20 1 16 7 21 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 10 1 21 9 11 1 22 9 27 1 23 11 12 2 24 11 26 1 25 24 27 1 26 25 27 1 27 27 28 1 @MOLECULE ZINC13512210 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1370 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0391 3 H1 -1.0253 -0.3682 0.0099 H 1 <0> 0.1124 4 C3 0.6682 -0.4695 -1.2539 C.2 1 <0> -0.0631 5 C4 1.9064 -0.9446 -1.2847 C.2 1 <0> -0.2234 6 C5 2.6775 -1.0401 -0.0319 C.2 1 <0> 0.3914 7 O1 3.8861 -1.1798 -0.0461 O.2 1 <0> -0.4505 8 C6 1.9319 -0.9596 1.2422 C.2 1 <0> 0.0176 9 C7 0.6921 -0.4830 1.2401 C.2 1 <0> -0.1522 10 O2 2.5095 -1.3690 2.4028 O.3 1 <0> -0.4689 11 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0593 12 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0688 13 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0703 14 H5 0.1145 -0.4166 -2.1797 H 1 <0> 0.1332 15 H6 2.3458 -1.2593 -2.2197 H 1 <0> 0.1458 16 H7 0.1578 -0.4396 2.1777 H 1 <0> 0.1325 17 H8 3.4125 -1.6988 2.2978 H 1 <0> 0.4029 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 2 9 4 14 1 10 5 6 1 11 5 15 1 12 6 7 2 13 6 8 1 14 8 9 2 15 8 10 1 16 9 16 1 17 10 17 1 @MOLECULE ZINC18033592 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1019 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1163 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0686 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0905 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0669 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0782 7 H3 -0.8327 -2.4596 0.9081 H 1 <0> 0.0736 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0685 9 H4 -0.6768 -3.5825 -1.2798 H 1 <0> 0.0617 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2239 11 H5 1.2669 -2.2736 -0.5126 H 1 <0> 0.0464 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3327 13 O2 1.2543 -2.2402 -2.5784 O.3 1 <0> -0.3476 14 C7 2.6436 -1.9183 -2.6684 C.3 1 <0> 0.2208 15 H6 3.1778 -2.3776 -1.8366 H 1 <0> 0.0968 16 C8 3.2057 -2.4474 -3.9905 C.3 1 <0> 0.0554 17 H7 4.2741 -2.2379 -4.0419 H 1 <0> 0.0867 18 C9 2.4914 -1.7532 -5.1542 C.3 1 <0> 0.0878 19 H8 2.9253 -2.0840 -6.0978 H 1 <0> 0.0657 20 C10 2.6644 -0.2377 -5.0140 C.3 1 <0> 0.0866 21 H9 3.7219 0.0164 -5.0861 H 1 <0> 0.0729 22 C11 2.1233 0.2060 -3.6524 C.3 1 <0> 0.1145 23 H10 1.0567 -0.0117 -3.5966 H 1 <0> 0.1024 24 O3 2.8086 -0.4998 -2.6156 O.3 1 <0> -0.3519 25 C12 2.3468 1.7098 -3.4800 C.3 1 <0> 0.0893 26 O4 1.7390 2.1451 -2.2621 O.3 1 <0> -0.5244 27 O5 1.9423 0.4237 -6.0548 O.3 1 <0> -0.5415 28 O6 1.1010 -2.0820 -5.1261 O.3 1 <0> -0.5286 29 O7 2.9912 -3.8580 -4.0701 O.3 1 <0> -0.5504 30 O8 -1.5337 -2.0339 -2.3470 O.3 1 <0> -0.5210 31 O9 -2.7417 -2.5659 0.1229 O.3 1 <0> -0.5488 32 O10 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5251 33 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5408 34 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.0671 35 H12 -0.5289 1.8773 0.9072 H 1 <0> 0.0468 36 H13 3.4164 1.9166 -3.4464 H 1 <0> 0.0386 37 H14 1.8999 2.2421 -4.3196 H 1 <0> 0.0602 38 H15 1.8414 3.0907 -2.0875 H 1 <0> 0.3610 39 H16 2.2308 0.1853 -6.9464 H 1 <0> 0.3810 40 H17 0.9190 -3.0285 -5.2043 H 1 <0> 0.3810 41 H18 3.4129 -4.3607 -3.3598 H 1 <0> 0.3857 42 H19 -1.1756 -2.2714 -3.2133 H 1 <0> 0.3818 43 H20 -2.8023 -3.5302 0.0832 H 1 <0> 0.3840 44 H21 -3.1517 -0.3151 -0.9011 H 1 <0> 0.3809 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3689 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 36 1 38 25 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC01529433 29 28 0 0 0 SMALL USER_CHARGES 6-acetylamino-2-amino-hexanoic acid @ATOM 1 C1 -1.3581 5.6513 2.3056 C.3 1 <0> -0.1728 2 C2 -1.3377 4.1445 2.2973 C.2 1 <0> 0.5102 3 O1 -1.8459 3.5261 3.2085 O.2 1 <0> -0.5471 4 N1 -0.7547 3.4840 1.2773 N.am 1 <0> -0.7344 5 C3 -0.7348 2.0192 1.2692 C.3 1 <0> 0.1155 6 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1330 7 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1283 8 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1295 9 C7 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0168 10 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1388 11 C8 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4553 12 O2 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6164 13 H2 -0.8578 6.0264 1.4128 H 1 <0> 0.0766 14 H3 -2.3906 6.0006 2.3173 H 1 <0> 0.0968 15 H4 -0.8408 6.0168 3.1926 H 1 <0> 0.0963 16 H5 -0.3482 3.9786 0.5485 H 1 <0> 0.4031 17 H6 -1.7574 1.6419 1.2770 H 1 <0> 0.0691 18 H7 -0.2076 1.6581 2.1523 H 1 <0> 0.0662 19 H8 1.0039 1.9031 0.0027 H 1 <0> 0.0746 20 H9 -0.5459 1.8868 -0.8726 H 1 <0> 0.0795 21 H10 0.5293 -0.3651 0.8851 H 1 <0> 0.0582 22 H11 -1.0205 -0.3814 0.0098 H 1 <0> 0.0813 23 H12 0.1910 -0.1364 -2.1398 H 1 <0> 0.1130 24 H13 1.7408 -0.1202 -1.2645 H 1 <0> 0.0843 25 H14 1.5276 -3.5195 -0.0862 H 1 <0> 0.4339 26 H15 2.4995 -2.1754 -0.2083 H 1 <0> 0.4343 27 O3 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.7018 28 N2 1.5383 -2.5015 -0.1217 N.4 1 <0> -0.6271 29 H16 1.1361 -2.1317 0.7476 H 1 <0> 0.4201 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 16 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 8 1 16 7 21 1 17 7 22 1 18 8 9 1 19 8 23 1 20 8 24 1 21 9 10 1 22 9 11 1 23 9 28 1 24 11 12 2 25 11 27 1 26 25 28 1 27 26 28 1 28 28 29 1 @MOLECULE ZINC18045874 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1021 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1164 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0689 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0907 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0670 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.0781 7 H3 -0.8327 -2.4596 0.9081 H 1 <0> 0.0738 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0686 9 H4 -0.6768 -3.5825 -1.2798 H 1 <0> 0.0620 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2241 11 H5 1.2669 -2.2736 -0.5126 H 1 <0> 0.0464 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3337 13 O2 1.2543 -2.2402 -2.5784 O.3 1 <0> -0.3512 14 C7 2.6436 -1.9183 -2.6684 C.3 1 <0> 0.2235 15 H6 3.1778 -2.3776 -1.8366 H 1 <0> 0.0936 16 C8 3.2057 -2.4474 -3.9905 C.3 1 <0> 0.0587 17 H7 4.2741 -2.2379 -4.0419 H 1 <0> 0.0912 18 C9 2.4914 -1.7532 -5.1542 C.3 1 <0> 0.0912 19 H8 2.9253 -2.0840 -6.0978 H 1 <0> 0.0654 20 C10 2.6644 -0.2377 -5.0140 C.3 1 <0> 0.0802 21 H9 2.1127 0.2668 -5.8072 H 1 <0> 0.0802 22 C11 2.1233 0.2060 -3.6524 C.3 1 <0> 0.1206 23 H10 1.0567 -0.0117 -3.5966 H 1 <0> 0.1037 24 O3 2.8086 -0.4998 -2.6156 O.3 1 <0> -0.3471 25 C12 2.3468 1.7098 -3.4800 C.3 1 <0> 0.0879 26 O4 1.7390 2.1451 -2.2621 O.3 1 <0> -0.5256 27 O5 4.0507 0.0956 -5.1100 O.3 1 <0> -0.5462 28 O6 1.1010 -2.0820 -5.1261 O.3 1 <0> -0.5382 29 O7 2.9912 -3.8580 -4.0701 O.3 1 <0> -0.5546 30 O8 -1.5337 -2.0339 -2.3470 O.3 1 <0> -0.5216 31 O9 -2.7417 -2.5659 0.1229 O.3 1 <0> -0.5490 32 O10 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5258 33 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5401 34 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.0665 35 H12 -0.5289 1.8773 0.9072 H 1 <0> 0.0466 36 H13 3.4164 1.9166 -3.4464 H 1 <0> 0.0523 37 H14 1.8999 2.2421 -4.3196 H 1 <0> 0.0472 38 H15 1.8414 3.0907 -2.0875 H 1 <0> 0.3612 39 H16 4.4600 -0.1616 -5.9475 H 1 <0> 0.3782 40 H17 0.9190 -3.0285 -5.2043 H 1 <0> 0.3871 41 H18 3.4129 -4.3607 -3.3598 H 1 <0> 0.3849 42 H19 -1.1756 -2.2714 -3.2133 H 1 <0> 0.3811 43 H20 -2.8023 -3.5302 0.0832 H 1 <0> 0.3841 44 H21 -3.1517 -0.3151 -0.9011 H 1 <0> 0.3809 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3689 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 29 1 27 18 19 1 28 18 20 1 29 18 28 1 30 20 21 1 31 20 22 1 32 20 27 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 36 1 38 25 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC13512214 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0182 1.4919 0.0102 C.3 1 <0> -0.0712 2 C2 1.3503 2.0959 0.0004 C.2 1 <0> -0.0676 3 C3 2.4462 1.4133 0.3051 C.2 1 <0> -0.2266 4 C4 2.3364 -0.0130 0.6609 C.2 1 <0> 0.3907 5 O1 3.2449 -0.5924 1.2260 O.2 1 <0> -0.4521 6 C5 1.0842 -0.7153 0.3078 C.2 1 <0> 0.0144 7 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1570 8 O2 1.0391 -2.0740 0.2949 O.3 1 <0> -0.4693 9 H1 -0.5447 1.8306 0.9025 H 1 <0> 0.1147 10 H2 -0.5616 1.8401 -0.8681 H 1 <0> 0.1098 11 H3 1.4510 3.1372 -0.2679 H 1 <0> 0.1331 12 H4 3.4110 1.8985 0.2923 H 1 <0> 0.1450 13 H5 -0.9027 -0.5305 -0.2638 H 1 <0> 0.1330 14 H6 1.8758 -2.4975 0.5307 H 1 <0> 0.4029 @BOND 1 1 7 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 12 1 9 4 5 2 10 4 6 1 11 6 7 2 12 6 8 1 13 7 13 1 14 8 14 1 @MOLECULE ZINC04095854 43 46 0 0 0 SMALL USER_CHARGES 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol @ATOM 1 C1 1.2358 5.8471 0.4986 C.3 1 <0> -0.1424 2 C2 0.9440 4.3748 0.7955 C.3 1 <0> -0.0567 3 C3 -0.5786 4.1527 0.7275 C.3 1 <0> -0.1298 4 C4 -0.8703 4.1243 -0.7907 C.3 1 <0> -0.1236 5 C5 0.4497 3.7396 -1.4847 C.3 1 <0> -0.1237 6 C6 1.4845 3.5034 -0.3517 C.3 1 <0> -0.0727 7 H1 2.4849 3.8152 -0.6517 H 1 <0> 0.0782 8 C7 1.4278 2.0222 -0.0007 C.3 1 <0> -0.0706 9 H2 1.9727 1.4746 -0.7697 H 1 <0> 0.0659 10 C8 -0.0186 1.5239 0.0104 C.3 1 <0> -0.1363 11 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0845 12 C10 0.9417 -0.5341 1.0532 C.ar 1 <0> -0.0560 13 C11 0.8215 -1.8721 1.4068 C.ar 1 <0> -0.1488 14 C12 1.6597 -2.4256 2.3589 C.ar 1 <0> 0.1019 15 C13 2.6285 -1.6381 2.9645 C.ar 1 <0> -0.1481 16 C14 2.7432 -0.3091 2.6154 C.ar 1 <0> -0.1006 17 C15 1.8978 0.2457 1.6642 C.ar 1 <0> -0.0794 18 C16 2.0626 1.7139 1.3478 C.3 1 <0> -0.0378 19 H3 3.1214 1.9726 1.3410 H 1 <0> 0.0818 20 C17 1.3384 2.5204 2.4346 C.3 1 <0> -0.1121 21 C18 1.5227 4.0078 2.1417 C.3 1 <0> -0.1043 22 O1 1.5342 -3.7352 2.6997 O.3 1 <0> -0.5005 23 H4 2.3139 6.0061 0.4745 H 1 <0> 0.0523 24 H5 0.8073 6.1148 -0.4672 H 1 <0> 0.0572 25 H6 0.7941 6.4692 1.2770 H 1 <0> 0.0533 26 H7 -0.8490 3.2026 1.1883 H 1 <0> 0.0829 27 H8 -1.1085 4.9769 1.2049 H 1 <0> 0.0615 28 H9 -1.1959 5.1087 -1.1269 H 1 <0> 0.0602 29 H10 -1.6376 3.3817 -1.0097 H 1 <0> 0.0633 30 H11 0.7824 4.5507 -2.1325 H 1 <0> 0.0603 31 H12 0.3154 2.8270 -2.0654 H 1 <0> 0.0676 32 H13 -0.5402 1.8894 -0.8742 H 1 <0> 0.0839 33 H14 -0.5232 1.8798 0.9087 H 1 <0> 0.0831 34 H15 -1.0030 -0.3772 0.1987 H 1 <0> 0.0742 35 H16 0.3283 -0.3527 -0.9779 H 1 <0> 0.0751 36 H17 0.0681 -2.4854 0.9348 H 1 <0> 0.1256 37 H18 3.2888 -2.0637 3.7056 H 1 <0> 0.1272 38 H19 3.4970 0.3051 3.0855 H 1 <0> 0.1248 39 H20 0.2765 2.2746 2.4263 H 1 <0> 0.0692 40 H21 1.7637 2.2841 3.4101 H 1 <0> 0.0635 41 H22 1.0224 4.5892 2.9162 H 1 <0> 0.0628 42 H23 2.5867 4.2442 2.1488 H 1 <0> 0.0622 43 H24 2.0725 -4.3342 2.1645 H 1 <0> 0.3899 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 18 1 21 8 10 1 22 10 11 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 36 1 32 14 15 ar 33 14 22 1 34 15 16 ar 35 15 37 1 36 16 17 ar 37 16 38 1 38 17 18 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 @MOLECULE ZINC00388512 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3793 0.0096 C.ar 1 <0> -0.1072 2 C2 1.1700 2.0891 0.0021 C.ar 1 <0> -0.0829 3 C3 2.3780 1.4178 -0.0135 C.ar 1 <0> -0.0631 4 C4 2.3995 0.0293 -0.0212 C.ar 1 <0> 0.1311 5 C5 1.2085 -0.6803 -0.0132 C.ar 1 <0> -0.1268 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0172 7 Cl1 -1.4898 -0.8918 0.0121 Cl 1 <0> -0.0519 8 O1 3.5864 -0.6330 -0.0370 O.3 1 <0> -0.4816 9 Cl2 3.8674 2.3097 -0.0241 Cl 1 <0> -0.0455 10 H1 -0.9596 1.9056 0.0260 H 1 <0> 0.1474 11 H2 1.1528 3.1689 0.0081 H 1 <0> 0.1492 12 H3 1.2227 -1.7602 -0.0195 H 1 <0> 0.1502 13 H4 3.9389 -0.8294 0.8418 H 1 <0> 0.3983 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 8 13 1 @MOLECULE ZINC04095855 43 46 0 0 0 SMALL USER_CHARGES 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol @ATOM 1 C1 1.9572 1.9445 1.4434 C.3 1 <0> -0.1436 2 C2 1.4661 1.9548 -0.0014 C.3 1 <0> -0.0625 3 C3 -0.0690 1.8343 0.0296 C.3 1 <0> -0.1181 4 C4 -0.3394 0.3098 0.1203 C.3 1 <0> -0.1248 5 C5 1.0442 -0.3889 -0.0339 C.3 1 <0> -0.1162 6 C6 1.8442 0.6812 -0.7846 C.3 1 <0> -0.0759 7 H1 1.3875 0.7651 -1.7985 H 1 <0> 0.0651 8 C7 3.3129 0.4994 -0.9727 C.3 1 <0> -0.0625 9 H2 3.4587 -0.3345 -1.6918 H 1 <0> 0.0636 10 C8 4.1056 0.1477 0.2789 C.3 1 <0> -0.1119 11 C9 5.4801 -0.3632 -0.1756 C.3 1 <0> -0.0856 12 C10 6.1337 0.6780 -1.0493 C.ar 1 <0> -0.0572 13 C11 7.5148 0.6418 -1.1781 C.ar 1 <0> -0.1473 14 C12 8.1722 1.5735 -1.9633 C.ar 1 <0> 0.1024 15 C13 7.4415 2.5482 -2.6280 C.ar 1 <0> -0.1475 16 C14 6.0700 2.5796 -2.4996 C.ar 1 <0> -0.1017 17 C15 5.4095 1.6460 -1.7082 C.ar 1 <0> -0.0779 18 C16 3.9089 1.7507 -1.6243 C.3 1 <0> -0.0376 19 H3 3.5120 1.8248 -2.6447 H 1 <0> 0.0751 20 C17 3.5249 3.0212 -0.8723 C.3 1 <0> -0.1076 21 C18 2.0023 3.1617 -0.7411 C.3 1 <0> -0.1021 22 O1 9.5251 1.5349 -2.0817 O.3 1 <0> -0.4999 23 H4 1.7594 0.9688 1.8874 H 1 <0> 0.0585 24 H5 3.0288 2.1427 1.4644 H 1 <0> 0.0596 25 H6 1.4340 2.7145 2.0105 H 1 <0> 0.0523 26 H7 -0.4860 2.2423 -0.8872 H 1 <0> 0.0628 27 H8 -0.4599 2.3458 0.9040 H 1 <0> 0.0649 28 H9 -0.7769 0.0624 1.0855 H 1 <0> 0.0624 29 H10 -1.0022 0.0006 -0.6874 H 1 <0> 0.0619 30 H11 1.4779 -0.6266 0.9291 H 1 <0> 0.0718 31 H12 0.9444 -1.2884 -0.6451 H 1 <0> 0.0616 32 H13 3.6019 -0.6287 0.8487 H 1 <0> 0.0717 33 H14 4.2697 1.0307 0.8964 H 1 <0> 0.0716 34 H15 5.3498 -1.2819 -0.7415 H 1 <0> 0.0774 35 H16 6.0998 -0.5460 0.6982 H 1 <0> 0.0762 36 H17 8.0833 -0.1185 -0.6629 H 1 <0> 0.1264 37 H18 7.9456 3.2780 -3.2446 H 1 <0> 0.1274 38 H19 5.5000 3.3352 -3.0200 H 1 <0> 0.1245 39 H20 3.9044 3.8825 -1.4310 H 1 <0> 0.0594 40 H21 3.9907 3.0213 0.1079 H 1 <0> 0.0666 41 H22 1.5509 3.2196 -1.7344 H 1 <0> 0.0626 42 H23 1.7643 4.0721 -0.1855 H 1 <0> 0.0641 43 H24 9.8403 0.9887 -2.8148 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 18 1 21 8 10 1 22 10 11 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 36 1 32 14 15 ar 33 14 22 1 34 15 16 ar 35 15 37 1 36 16 17 ar 37 16 38 1 38 17 18 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 @MOLECULE ZINC04095856 43 46 0 0 0 SMALL USER_CHARGES 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol @ATOM 1 C1 2.3237 -6.7532 -0.3402 C.3 1 <0> -0.1420 2 C2 2.7244 -5.2800 -0.4405 C.3 1 <0> -0.0670 3 C3 4.1571 -5.1491 -0.9696 C.3 1 <0> -0.1127 4 C4 3.9964 -5.4428 -2.4861 C.3 1 <0> -0.1232 5 C5 2.5242 -5.1166 -2.8406 C.3 1 <0> -0.1151 6 C6 1.9118 -4.5685 -1.5558 C.3 1 <0> -0.0835 7 H1 2.0739 -3.4921 -1.5002 H 1 <0> 0.0770 8 C7 0.4466 -4.8791 -1.3187 C.3 1 <0> -0.0726 9 H2 0.2885 -5.9575 -1.3144 H 1 <0> 0.0832 10 C8 -0.4068 -4.2264 -2.4119 C.3 1 <0> -0.1153 11 C9 0.0223 -2.7677 -2.5547 C.3 1 <0> -0.0828 12 C10 0.0185 -2.0815 -1.2137 C.ar 1 <0> -0.0576 13 C11 -0.0056 -0.6938 -1.1982 C.ar 1 <0> -0.1473 14 C12 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1007 15 C13 0.0230 -0.7083 1.1974 C.ar 1 <0> -0.1473 16 C14 0.0393 -2.0862 1.1790 C.ar 1 <0> -0.1055 17 C15 0.0345 -2.7792 -0.0260 C.ar 1 <0> -0.0712 18 C16 0.0381 -4.2820 0.0308 C.3 1 <0> -0.0406 19 H3 -0.9778 -4.6110 0.2494 H 1 <0> 0.0777 20 C17 0.9403 -4.7524 1.1666 C.3 1 <0> -0.1166 21 C18 2.4310 -4.5444 0.8551 C.3 1 <0> -0.1005 22 O1 -0.0164 1.3548 0.0095 O.3 1 <0> -0.5003 23 H4 2.5197 -7.2485 -1.2912 H 1 <0> 0.0562 24 H5 2.9040 -7.2348 0.4468 H 1 <0> 0.0521 25 H6 1.2619 -6.8257 -0.1049 H 1 <0> 0.0625 26 H7 4.8099 -5.8857 -0.5012 H 1 <0> 0.0641 27 H8 4.5362 -4.1396 -0.8103 H 1 <0> 0.0641 28 H9 4.2059 -6.4932 -2.6880 H 1 <0> 0.0623 29 H10 4.6695 -4.8088 -3.0633 H 1 <0> 0.0603 30 H11 2.0015 -6.0210 -3.1522 H 1 <0> 0.0639 31 H12 2.4831 -4.3651 -3.6291 H 1 <0> 0.0608 32 H13 -1.4591 -4.2728 -2.1317 H 1 <0> 0.0650 33 H14 -0.2530 -4.7476 -3.3567 H 1 <0> 0.0700 34 H15 -0.6680 -2.2537 -3.2236 H 1 <0> 0.0728 35 H16 1.0268 -2.7281 -2.9760 H 1 <0> 0.0800 36 H17 -0.0264 -0.1479 -2.1298 H 1 <0> 0.1252 37 H18 0.0269 -0.1786 2.1386 H 1 <0> 0.1263 38 H19 0.0562 -2.6331 2.1101 H 1 <0> 0.1279 39 H20 0.7570 -5.8138 1.3331 H 1 <0> 0.0679 40 H21 0.6867 -4.2020 2.0726 H 1 <0> 0.0660 41 H22 3.0395 -4.9546 1.6610 H 1 <0> 0.0622 42 H23 2.6404 -3.4816 0.7343 H 1 <0> 0.0636 43 H24 0.8616 1.7601 0.0033 H 1 <0> 0.3896 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 18 1 21 8 10 1 22 10 11 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 36 1 32 14 15 ar 33 14 22 1 34 15 16 ar 35 15 37 1 36 16 17 ar 37 16 38 1 38 17 18 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 @MOLECULE ZINC02041301 32 33 0 0 0 SMALL USER_CHARGES 5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitro-benzoic acid @ATOM 1 C1 1.6545 -4.6590 2.7102 C.ar 1 <0> -0.1162 2 C2 2.1811 -4.5859 3.9823 C.ar 1 <0> -0.0595 3 C3 3.5475 -4.6710 4.1786 C.ar 1 <0> 0.0374 4 C4 4.4062 -4.8365 3.0864 C.ar 1 <0> -0.0510 5 C5 3.8827 -4.9161 1.7991 C.ar 1 <0> -0.0294 6 C6 2.5010 -4.8299 1.6075 C.ar 1 <0> -0.1267 7 S1 1.8264 -4.9287 -0.0172 S.3 1 <0> 0.0308 8 S2 -0.0326 -4.7521 0.3842 S.3 1 <0> 0.0276 9 C7 -0.1685 -2.9962 0.4377 C.ar 1 <0> -0.1046 10 C8 0.9584 -2.1972 0.2070 C.ar 1 <0> -0.1342 11 C9 0.8529 -0.8231 0.2483 C.ar 1 <0> -0.0379 12 C10 -0.3642 -0.2238 0.5173 C.ar 1 <0> 0.0123 13 C11 -1.4976 -1.0088 0.7551 C.ar 1 <0> -0.0176 14 C12 -1.4013 -2.3967 0.7102 C.ar 1 <0> -0.0563 15 C13 -2.7953 -0.3659 1.0484 C.2 1 <0> 0.4961 16 O1 -2.8920 0.4112 1.9769 O.co2 1 <0> -0.5870 17 N1 -0.4666 1.2523 0.5598 N.pl3 1 <0> -0.0240 18 O2 0.6209 1.9905 0.4773 O.2 1 <0> -0.2235 19 O3 -1.6458 1.8275 0.6746 O.3 1 <0> -0.0922 20 C14 5.8656 -4.9271 3.2990 C.2 1 <0> 0.4818 21 O4 6.3134 -4.9699 4.4273 O.co2 1 <0> -0.5928 22 N2 4.1031 -4.5862 5.5480 N.pl3 1 <0> -0.0195 23 O5 3.6307 -5.3645 6.4996 O.2 1 <0> -0.2210 24 O6 5.0699 -3.7326 5.8147 O.3 1 <0> -0.0647 25 H1 0.5868 -4.5876 2.5640 H 1 <0> 0.1583 26 H2 1.5236 -4.4578 4.8295 H 1 <0> 0.1477 27 H3 4.5410 -5.0435 0.9524 H 1 <0> 0.1615 28 H4 1.9119 -2.6584 -0.0040 H 1 <0> 0.1601 29 H5 1.7251 -0.2117 0.0699 H 1 <0> 0.1568 30 H6 -2.2738 -3.0074 0.8893 H 1 <0> 0.1537 31 O7 -3.8711 -0.6417 0.2861 O.co2 1 <0> -0.7346 32 O8 6.6994 -4.9623 2.2416 O.co2 1 <0> -0.7316 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 28 1 19 11 12 ar 20 11 29 1 21 12 13 ar 22 12 17 1 23 13 14 ar 24 13 15 1 25 14 30 1 26 15 16 2 27 15 31 1 28 17 18 2 29 17 19 1 30 20 21 2 31 20 32 1 32 22 23 2 33 22 24 1 @MOLECULE ZINC04095857 43 46 0 0 0 SMALL USER_CHARGES 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1410 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0562 3 C3 -0.1224 0.9680 2.5575 C.3 1 <0> -0.1199 4 C4 -1.2931 0.7820 3.5405 C.3 1 <0> -0.1246 5 C5 -2.5684 1.2483 2.8018 C.3 1 <0> -0.1200 6 C6 -2.1937 1.1106 1.3141 C.3 1 <0> -0.0713 7 H1 -2.2405 0.0589 1.0312 H 1 <0> 0.0710 8 C7 -3.1114 1.8899 0.4101 C.3 1 <0> -0.0706 9 H2 -4.1387 1.6208 0.6558 H 1 <0> 0.0664 10 C8 -2.8689 1.5446 -1.0609 C.3 1 <0> -0.1184 11 C9 -4.0457 2.0730 -1.8796 C.3 1 <0> -0.0827 12 C10 -4.3188 3.5170 -1.5488 C.ar 1 <0> -0.0567 13 C11 -5.0930 4.2469 -2.4411 C.ar 1 <0> -0.1481 14 C12 -5.3857 5.5769 -2.1934 C.ar 1 <0> 0.1023 15 C13 -4.9018 6.1840 -1.0434 C.ar 1 <0> -0.1477 16 C14 -4.1318 5.4581 -0.1600 C.ar 1 <0> -0.1004 17 C15 -3.8359 4.1242 -0.4111 C.ar 1 <0> -0.0781 18 C16 -2.9761 3.3962 0.5913 C.3 1 <0> -0.0373 19 H3 -3.2810 3.6709 1.6011 H 1 <0> 0.0813 20 C17 -1.5117 3.7906 0.3659 C.3 1 <0> -0.1121 21 C18 -0.6374 3.1004 1.4133 C.3 1 <0> -0.1059 22 O1 -6.1429 6.2846 -3.0724 O.3 1 <0> -0.5002 23 H4 -0.2041 0.0210 -0.1251 H 1 <0> 0.0552 24 H5 1.0596 1.2521 0.1112 H 1 <0> 0.0537 25 H6 -0.3834 1.6328 -0.8589 H 1 <0> 0.0629 26 H7 0.3365 0.0046 2.3354 H 1 <0> 0.0620 27 H8 0.6178 1.6469 2.9811 H 1 <0> 0.0633 28 H9 -1.3849 -0.2683 3.8174 H 1 <0> 0.0616 29 H10 -1.1331 1.3900 4.4309 H 1 <0> 0.0612 30 H11 -3.4115 0.6023 3.0465 H 1 <0> 0.0637 31 H12 -2.7969 2.2853 3.0479 H 1 <0> 0.0670 32 H13 -1.9454 2.0133 -1.4007 H 1 <0> 0.0753 33 H14 -2.7969 0.4632 -1.1772 H 1 <0> 0.0689 34 H15 -3.8127 1.9856 -2.9408 H 1 <0> 0.0755 35 H16 -4.9327 1.4798 -1.6574 H 1 <0> 0.0767 36 H17 -5.4694 3.7731 -3.3357 H 1 <0> 0.1259 37 H18 -5.1271 7.2208 -0.8414 H 1 <0> 0.1272 38 H19 -3.7550 5.9306 0.7350 H 1 <0> 0.1246 39 H20 -1.1969 3.4742 -0.6286 H 1 <0> 0.0677 40 H21 -1.4065 4.8718 0.4557 H 1 <0> 0.0622 41 H22 -0.9833 3.3874 2.4063 H 1 <0> 0.0632 42 H23 0.4001 3.4116 1.2908 H 1 <0> 0.0625 43 H24 -7.0923 6.2478 -2.8923 H 1 <0> 0.3900 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 18 1 21 8 10 1 22 10 11 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 36 1 32 14 15 ar 33 14 22 1 34 15 16 ar 35 15 37 1 36 16 17 ar 37 16 38 1 38 17 18 1 39 18 19 1 40 18 20 1 41 20 21 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 @MOLECULE ZINC04304314 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1528 2 C2 -1.2199 1.7496 0.0174 C.ar 1 <0> -0.0823 3 C3 -1.2413 3.1308 0.0307 C.ar 1 <0> -0.1846 4 C4 -0.0501 3.8419 0.0232 C.ar 1 <0> 0.1240 5 C5 1.1600 3.1635 0.0080 C.ar 1 <0> -0.1475 6 C6 1.1760 1.7822 0.0004 C.ar 1 <0> -0.0849 7 O1 -0.0685 5.2008 0.0311 O.3 1 <0> -0.2961 8 C7 -1.3504 5.8321 0.0467 C.3 1 <0> 0.2252 9 H1 -1.9755 5.4050 -0.7374 H 1 <0> 0.0677 10 C8 -1.1826 7.3344 -0.1955 C.3 1 <0> 0.0664 11 H2 -0.7508 7.4982 -1.1829 H 1 <0> 0.0728 12 C9 -2.5538 8.0126 -0.1175 C.3 1 <0> 0.0794 13 H3 -3.1972 7.6294 -0.9096 H 1 <0> 0.0802 14 C10 -3.1839 7.7104 1.2456 C.3 1 <0> 0.0902 15 H4 -4.1834 8.1430 1.2888 H 1 <0> 0.0755 16 C11 -3.2744 6.1935 1.4321 C.3 1 <0> 0.1113 17 H5 -3.9249 5.7711 0.6663 H 1 <0> 0.0801 18 O2 -1.9696 5.6221 1.3173 O.3 1 <0> -0.3613 19 C12 -3.8475 5.8830 2.8163 C.3 1 <0> 0.0896 20 O3 -4.0395 4.4730 2.9470 O.3 1 <0> -0.5683 21 O4 -2.3754 8.2715 2.2817 O.3 1 <0> -0.5282 22 O5 -2.3980 9.4249 -0.2695 O.3 1 <0> -0.5460 23 O6 -0.3199 7.8855 0.8016 O.3 1 <0> -0.5212 24 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1247 25 H7 -2.1470 1.1956 0.0187 H 1 <0> 0.1254 26 H8 -2.1846 3.6567 0.0425 H 1 <0> 0.1270 27 H9 2.0886 3.7149 0.0024 H 1 <0> 0.1304 28 H10 2.1177 1.2536 -0.0118 H 1 <0> 0.1304 29 H11 -3.1532 6.2277 3.5827 H 1 <0> 0.0699 30 H12 -4.8035 6.3926 2.9365 H 1 <0> 0.0645 31 H13 -4.4014 4.2029 3.8021 H 1 <0> 0.3843 32 H14 -2.2747 9.2316 2.2255 H 1 <0> 0.3852 33 H15 -2.0037 9.6887 -1.1122 H 1 <0> 0.3871 34 H16 0.5660 7.4980 0.8129 H 1 <0> 0.3819 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC00389528 16 15 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-methyl-butanedioic acid @ATOM 1 C1 1.0667 3.0931 -0.0900 C.3 1 <0> -0.1163 2 C2 1.0797 1.5656 -0.1762 C.3 1 <0> 0.0984 3 C3 2.1189 1.1218 -1.2077 C.3 1 <0> -0.1662 4 C4 2.1482 -0.3834 -1.2756 C.2 1 <0> 0.4716 5 O1 1.4912 -1.0361 -0.4996 O.co2 1 <0> -0.6198 6 C5 1.4313 0.9894 1.1712 C.2 1 <0> 0.4746 7 O2 2.5763 0.6971 1.4230 O.co2 1 <0> -0.6415 8 O3 -0.2123 1.0998 -0.5710 O.3 1 <0> -0.5692 9 H1 0.3108 3.4101 0.6285 H 1 <0> 0.0536 10 H2 2.0458 3.4471 0.2327 H 1 <0> 0.0555 11 H3 0.8343 3.5103 -1.0698 H 1 <0> 0.0432 12 H4 1.8553 1.5246 -2.1856 H 1 <0> 0.0510 13 H5 3.1018 1.4915 -0.9154 H 1 <0> 0.0703 14 H6 -0.2776 0.1379 -0.6461 H 1 <0> 0.3798 15 O4 2.9041 -0.9990 -2.1984 O.co2 1 <0> -0.8023 16 O5 0.4725 0.8009 2.0915 O.co2 1 <0> -0.7829 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 8 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 15 1 13 6 7 2 14 6 16 1 15 8 14 1 @MOLECULE ZINC00895221 21 20 0 0 0 SMALL USER_CHARGES 3,5-dihydroxy-3-methyl-pentanoic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1504 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1538 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1451 4 C4 -2.1868 0.0597 1.2050 C.3 1 <0> 0.0763 5 O1 -3.5275 -0.4349 1.2151 O.3 1 <0> -0.5815 6 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1868 7 C6 2.1320 0.0241 -1.2675 C.2 1 <0> 0.4627 8 O2 2.5264 0.7192 -0.3613 O.co2 1 <0> -0.6167 9 O3 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5410 10 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1025 11 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0526 12 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0460 13 H4 -1.9334 -0.2470 -0.9122 H 1 <0> 0.0728 14 H5 -1.4190 -1.6203 0.0965 H 1 <0> 0.0657 15 H6 -1.6868 -0.2270 2.1301 H 1 <0> 0.0512 16 H7 -2.2011 1.1464 1.1214 H 1 <0> 0.0498 17 H8 -4.0649 -0.0996 1.9457 H 1 <0> 0.3737 18 H9 0.7330 -1.5874 -1.2628 H 1 <0> 0.0644 19 H10 0.1910 -0.1364 -2.1398 H 1 <0> 0.0705 20 H11 0.7451 -1.4412 1.2202 H 1 <0> 0.3608 21 O4 2.9532 -0.2834 -2.2838 O.co2 1 <0> -0.7813 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 6 1 7 2 9 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 17 1 15 6 7 1 16 6 18 1 17 6 19 1 18 7 8 2 19 7 21 1 20 9 20 1 @MOLECULE ZINC13512224 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0231 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3034 3 C2 -1.2007 -0.6377 0.0101 C.2 1 <0> 0.0202 4 C3 -2.3306 0.0651 0.0191 C.2 1 <0> -0.2205 5 C4 -3.6849 -0.5705 0.0151 C.3 1 <0> -0.0688 6 C5 -3.6536 -2.0172 0.3946 C.2 1 <0> -0.0718 7 C6 -2.5440 -2.7442 0.3896 C.2 1 <0> -0.2170 8 C7 -1.2668 -2.1146 0.0028 C.2 1 <0> 0.4259 9 O2 -0.3005 -2.7862 -0.3069 O.2 1 <0> -0.4319 10 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1040 11 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0567 12 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0570 13 H4 -2.2670 1.1432 0.0302 H 1 <0> 0.1300 14 H5 -4.3248 -0.0373 0.7182 H 1 <0> 0.1044 15 H6 -4.1124 -0.4790 -0.9834 H 1 <0> 0.1097 16 H7 -4.5784 -2.4923 0.6869 H 1 <0> 0.1332 17 H8 -2.5762 -3.7886 0.6625 H 1 <0> 0.1493 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 8 1 7 3 4 2 8 4 5 1 9 4 13 1 10 5 6 1 11 5 14 1 12 5 15 1 13 6 7 2 14 6 16 1 15 7 8 1 16 7 17 1 17 8 9 2 @MOLECULE ZINC04304316 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 5.9082 0.5576 -4.2832 C.ar 1 <0> -0.1519 2 C2 6.3420 1.4372 -3.3086 C.ar 1 <0> -0.0868 3 C3 5.4894 1.8169 -2.2902 C.ar 1 <0> -0.1495 4 C4 4.1969 1.3148 -2.2457 C.ar 1 <0> 0.1217 5 C5 3.7658 0.4279 -3.2216 C.ar 1 <0> -0.1812 6 C6 4.6203 0.0561 -4.2414 C.ar 1 <0> -0.0821 7 O1 3.3562 1.6869 -1.2449 O.3 1 <0> -0.3323 8 C7 2.0401 1.1304 -1.2626 C.3 1 <0> 0.2142 9 H1 2.1055 0.0428 -1.2927 H 1 <0> 0.1137 10 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0674 11 H2 1.8408 1.2433 0.8809 H 1 <0> 0.0762 12 C9 1.1461 3.0871 0.0045 C.3 1 <0> 0.0819 13 H3 2.1347 3.5440 0.0492 H 1 <0> 0.0855 14 C10 0.4329 3.5286 -1.2772 C.3 1 <0> 0.0931 15 H4 0.3780 4.6168 -1.3071 H 1 <0> 0.0721 16 C11 1.2190 3.0225 -2.4895 C.3 1 <0> 0.1049 17 H5 2.2121 3.4717 -2.4921 H 1 <0> 0.0838 18 O2 1.3394 1.6003 -2.4176 O.3 1 <0> -0.3500 19 C12 0.4811 3.4079 -3.7732 C.3 1 <0> 0.0895 20 O3 1.2708 3.0389 -4.9056 O.3 1 <0> -0.5660 21 O4 -0.8871 2.9817 -1.3018 O.3 1 <0> -0.5324 22 O5 0.3805 3.4920 1.1412 O.3 1 <0> -0.5523 23 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5151 24 H6 6.5763 0.2620 -5.0786 H 1 <0> 0.1236 25 H7 7.3482 1.8281 -3.3438 H 1 <0> 0.1289 26 H8 5.8286 2.5043 -1.5294 H 1 <0> 0.1280 27 H9 2.7616 0.0322 -3.1866 H 1 <0> 0.1326 28 H10 4.2836 -0.6303 -5.0042 H 1 <0> 0.1246 29 H11 -0.4758 2.8874 -3.8124 H 1 <0> 0.0677 30 H12 0.3101 4.4843 -3.7848 H 1 <0> 0.0615 31 H13 0.8636 3.2540 -5.7559 H 1 <0> 0.3821 32 H14 -1.4408 3.2571 -0.5584 H 1 <0> 0.3843 33 H15 0.7708 3.2385 1.9888 H 1 <0> 0.3856 34 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.3767 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC54009854 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1209 2 C2 1.4485 2.0164 -0.0009 C.3 1 <0> -0.0785 3 S1 2.3045 0.6508 0.8749 S.3 1 <0> -0.1333 4 C3 1.1435 -0.5598 0.8202 C.2 1 <0> 0.3524 5 O1 1.2080 -1.6574 1.3331 O.2 1 <0> -0.4115 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0157 7 H1 -0.9389 -0.3736 0.4095 H 1 <0> 0.0746 8 N1 0.1353 -0.4724 -1.3839 N.3 1 <0> -0.8297 9 H2 -0.5209 1.8834 0.9093 H 1 <0> 0.0910 10 H3 -0.5379 1.8930 -0.8748 H 1 <0> 0.1012 11 H4 1.8181 2.1180 -1.0213 H 1 <0> 0.1125 12 H5 1.5505 2.9545 0.5447 H 1 <0> 0.1183 13 H6 0.1523 -1.4804 -1.4249 H 1 <0> 0.3527 14 H7 -0.6010 -0.0992 -1.9641 H 1 <0> 0.3554 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 8 13 1 14 8 14 1 @MOLECULE ZINC00518973 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.9967 -6.5845 2.7060 C.ar 1 <0> -0.1524 2 C2 2.3746 -5.7565 3.7468 C.ar 1 <0> -0.0849 3 C3 2.1462 -4.3964 3.6669 C.ar 1 <0> -0.1473 4 C4 1.5371 -3.8615 2.5410 C.ar 1 <0> 0.1230 5 C5 1.1537 -4.6952 1.5005 C.ar 1 <0> -0.1841 6 C6 1.3899 -6.0538 1.5826 C.ar 1 <0> -0.0823 7 O1 1.3114 -2.5239 2.4599 O.3 1 <0> -0.2970 8 C7 0.6802 -2.0433 1.2714 C.3 1 <0> 0.2290 9 H1 1.1999 -2.4385 0.3986 H 1 <0> 0.0719 10 C8 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0623 11 H2 0.2488 -0.1186 2.1413 H 1 <0> 0.0923 12 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0863 13 H3 0.5148 -0.3569 -0.8928 H 1 <0> 0.0765 14 C10 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.0869 15 H4 -1.9452 -0.2240 -0.8980 H 1 <0> 0.0877 16 C11 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.1086 17 H5 -0.9110 -2.4603 -0.8046 H 1 <0> 0.0858 18 O2 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3670 19 C12 -2.8345 -2.6015 0.1554 C.3 1 <0> 0.0892 20 O3 -2.8110 -4.0294 0.1043 O.3 1 <0> -0.5672 21 O4 -2.1265 -0.0190 1.1511 O.3 1 <0> -0.5453 22 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5539 23 O6 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5583 24 H6 2.1761 -7.6476 2.7704 H 1 <0> 0.1248 25 H7 2.8490 -6.1734 4.6229 H 1 <0> 0.1305 26 H8 2.4412 -3.7501 4.4803 H 1 <0> 0.1304 27 H9 0.6754 -4.2817 0.6249 H 1 <0> 0.1270 28 H10 1.0963 -6.7026 0.7706 H 1 <0> 0.1256 29 H11 -3.2972 -2.2789 1.0881 H 1 <0> 0.0698 30 H12 -3.4091 -2.2172 -0.6873 H 1 <0> 0.0666 31 H13 -3.6860 -4.4389 0.1452 H 1 <0> 0.3852 32 H14 -2.1800 0.9462 1.1739 H 1 <0> 0.3896 33 H15 0.8606 1.8301 0.0037 H 1 <0> 0.3961 34 H16 2.6187 -0.3707 1.9724 H 1 <0> 0.3946 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC54009855 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1170 2 C2 1.4485 2.0164 -0.0009 C.3 1 <0> -0.0836 3 S1 2.3045 0.6508 0.8749 S.3 1 <0> -0.1608 4 C3 1.1435 -0.5598 0.8202 C.2 1 <0> 0.3100 5 O1 1.2080 -1.6574 1.3331 O.2 1 <0> -0.4084 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0217 7 H1 0.1010 -0.3516 -1.0264 H 1 <0> 0.1231 8 N1 -1.2661 -0.5021 0.5512 N.3 1 <0> -0.8214 9 H2 -0.5209 1.8834 0.9093 H 1 <0> 0.0901 10 H3 -0.5379 1.8930 -0.8748 H 1 <0> 0.1075 11 H4 1.8181 2.1180 -1.0213 H 1 <0> 0.1128 12 H5 1.5505 2.9545 0.5447 H 1 <0> 0.1228 13 H6 -1.2851 -1.5108 0.5598 H 1 <0> 0.3558 14 H7 -1.4316 -0.1294 1.4742 H 1 <0> 0.3472 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 8 13 1 14 8 14 1 @MOLECULE ZINC01732319 25 26 0 0 0 SMALL USER_CHARGES 2-(1,3-dioxoisoindolin-2-yl)ethanesulfonic acid @ATOM 1 C1 0.0686 -4.5872 0.6679 C.ar 1 <0> -0.0991 2 C2 0.0549 -4.5798 -0.7143 C.ar 1 <0> -0.0991 3 C3 0.0324 -3.3813 -1.4103 C.ar 1 <0> -0.0473 4 C4 0.0235 -2.1830 -0.7147 C.ar 1 <0> -0.1356 5 C5 0.0375 -2.1906 0.6947 C.ar 1 <0> -0.1356 6 C6 0.0600 -3.3963 1.3771 C.ar 1 <0> -0.0473 7 C7 0.0230 -0.7711 1.1069 C.2 1 <0> 0.5688 8 O1 0.0289 -0.3653 2.2516 O.2 1 <0> -0.4567 9 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5678 10 C8 -0.0040 -0.7593 -1.1112 C.2 1 <0> 0.5688 11 O2 -0.0260 -0.3413 -2.2513 O.2 1 <0> -0.4567 12 C9 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1271 13 C10 1.4176 1.9904 -0.0008 C.3 1 <0> -0.6945 14 S1 1.3930 3.8042 0.0092 S.o2 1 <0> 2.6422 15 O3 0.8693 4.2933 -1.2179 O.2 1 <0> -1.0462 16 O4 0.8929 4.2800 1.2512 O.2 1 <0> -1.0462 17 H1 0.0858 -5.5275 1.1990 H 1 <0> 0.1407 18 H2 0.0614 -5.5143 -1.2556 H 1 <0> 0.1407 19 H3 0.0214 -3.3816 -2.4903 H 1 <0> 0.1421 20 H4 0.0711 -3.4081 2.4570 H 1 <0> 0.1421 21 H5 -0.5450 1.8219 -0.8730 H 1 <0> 0.1058 22 H6 -0.5280 1.8123 0.9069 H 1 <0> 0.1057 23 H7 1.9448 1.6293 0.8823 H 1 <0> 0.1132 24 H8 1.9278 1.6388 -0.8976 H 1 <0> 0.1132 25 O5 2.8584 4.2153 -0.0026 O.3 1 <0> -1.0783 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 12 1 17 10 11 2 18 12 13 1 19 12 21 1 20 12 22 1 21 13 14 1 22 13 23 1 23 13 24 1 24 14 15 2 25 14 16 2 26 14 25 1 @MOLECULE ZINC04095870 55 58 0 0 0 SMALL USER_CHARGES 11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 3.0792 -0.7242 -0.4313 C.3 1 <0> -0.1424 2 C2 2.4477 0.0879 0.6977 C.3 1 <0> -0.0119 3 C3 1.0684 -0.4875 0.9781 C.3 1 <0> -0.0968 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1608 5 C5 -0.0184 1.5077 0.0103 C.2 1 <0> 0.3875 6 O1 -1.0626 2.1296 0.0286 O.2 1 <0> -0.4625 7 C6 1.2754 2.1900 0.0016 C.2 1 <0> -0.2433 8 C7 2.3998 1.5411 0.2940 C.2 1 <0> -0.0203 9 C8 3.6860 2.3449 0.2189 C.3 1 <0> -0.1014 10 C9 4.4678 2.1640 1.5318 C.3 1 <0> -0.1088 11 C10 4.6651 0.6667 1.7099 C.3 1 <0> -0.0748 12 H1 5.0634 0.2895 0.7482 H 1 <0> 0.0720 13 C11 3.3046 -0.0005 1.9592 C.3 1 <0> -0.0631 14 H2 2.7696 0.5769 2.7282 H 1 <0> 0.0781 15 C12 3.5520 -1.3951 2.5092 C.3 1 <0> 0.1225 16 H3 4.3328 -1.8926 1.9301 H 1 <0> 0.0613 17 C13 4.0245 -1.2582 3.9755 C.3 1 <0> -0.1390 18 C14 4.9917 -0.1123 4.1021 C.3 1 <0> -0.0360 19 C15 5.6502 0.2445 2.7564 C.3 1 <0> -0.0871 20 H4 6.1923 -0.6397 2.3713 H 1 <0> 0.0941 21 C16 6.6962 1.2901 3.1738 C.3 1 <0> -0.1178 22 C17 7.1947 0.7910 4.5558 C.3 1 <0> -0.1069 23 C18 6.2282 -0.3444 4.9881 C.3 1 <0> -0.1255 24 H5 5.9631 -0.2912 5.9509 H 1 <0> 0.0900 25 C19 6.8645 -1.6808 4.7349 C.2 1 <0> 0.3544 26 O2 6.7946 -2.1851 3.6399 O.2 1 <0> -0.4188 27 C20 7.5903 -2.3926 5.8474 C.3 1 <0> 0.0344 28 O3 8.1042 -3.6347 5.3626 O.3 1 <0> -0.5561 29 C21 4.2640 1.1079 4.6942 C.3 1 <0> -0.1504 30 O4 2.3666 -2.1891 2.4920 O.3 1 <0> -0.5592 31 H6 2.4548 -0.6547 -1.3221 H 1 <0> 0.0583 32 H7 4.0713 -0.3301 -0.6514 H 1 <0> 0.0593 33 H8 3.1620 -1.7673 -0.1262 H 1 <0> 0.0680 34 H9 0.7748 -0.2309 1.9934 H 1 <0> 0.0681 35 H10 1.1246 -1.5766 0.8838 H 1 <0> 0.0954 36 H11 -0.8914 -0.3526 0.2850 H 1 <0> 0.0813 37 H12 0.2203 -0.3666 -1.0045 H 1 <0> 0.0972 38 H13 1.3213 3.2435 -0.2466 H 1 <0> 0.1308 39 H14 3.4504 3.3982 0.0815 H 1 <0> 0.0775 40 H15 4.2909 1.9922 -0.6136 H 1 <0> 0.0843 41 H16 3.8935 2.5793 2.3546 H 1 <0> 0.0705 42 H17 5.4318 2.6633 1.4490 H 1 <0> 0.0769 43 H18 3.1422 -1.0545 4.6008 H 1 <0> 0.0715 44 H19 4.4484 -2.2036 4.3023 H 1 <0> 0.0642 45 H20 6.2575 2.2817 3.2549 H 1 <0> 0.0757 46 H21 7.5224 1.3060 2.4582 H 1 <0> 0.0668 47 H22 7.1640 1.6011 5.2829 H 1 <0> 0.0794 48 H23 8.2075 0.3997 4.4694 H 1 <0> 0.0669 49 H24 8.3457 -1.8227 6.1707 H 1 <0> 0.0717 50 H25 6.8997 -2.5812 6.6694 H 1 <0> 0.0785 51 H26 8.5846 -4.1477 6.0268 H 1 <0> 0.3862 52 H27 3.8593 0.8499 5.6728 H 1 <0> 0.0555 53 H28 4.9665 1.9348 4.7980 H 1 <0> 0.0630 54 H29 3.4508 1.4030 4.0310 H 1 <0> 0.0655 55 H30 2.4881 -3.0847 2.8359 H 1 <0> 0.3759 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 38 1 18 8 9 1 19 9 10 1 20 9 39 1 21 9 40 1 22 10 11 1 23 10 41 1 24 10 42 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 17 1 32 15 30 1 33 17 18 1 34 17 43 1 35 17 44 1 36 18 23 1 37 18 19 1 38 18 29 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 45 1 43 21 46 1 44 22 23 1 45 22 47 1 46 22 48 1 47 23 24 1 48 23 25 1 49 25 26 2 50 25 27 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @MOLECULE ZINC01597176 23 23 0 0 0 SMALL USER_CHARGES (4-nitrophenyl) propanoate @ATOM 1 C1 -0.0867 5.9621 2.4843 C.3 1 <0> -0.1467 2 C2 0.5033 5.5415 1.1368 C.3 1 <0> -0.1124 3 C3 0.6579 4.0429 1.1018 C.2 1 <0> 0.4597 4 O1 0.3298 3.3793 2.0567 O.2 1 <0> -0.4808 5 O2 1.1601 3.4451 0.0095 O.3 1 <0> -0.2938 6 C4 1.1611 2.0860 -0.0048 C.ar 1 <0> 0.1408 7 C5 -0.0366 1.3912 -0.0916 C.ar 1 <0> -0.1261 8 C6 -0.0330 0.0098 -0.1059 C.ar 1 <0> -0.0349 9 C7 1.1630 -0.6803 -0.0342 C.ar 1 <0> -0.0463 10 C8 2.3580 0.0098 0.0523 C.ar 1 <0> -0.0364 11 C9 2.3597 1.3912 0.0674 C.ar 1 <0> -0.1179 12 N1 1.1641 -2.1604 -0.0498 N.pl3 1 <0> 0.0267 13 O3 0.1119 -2.7694 -0.1256 O.2 1 <0> -0.1535 14 O4 2.2170 -2.7694 0.0133 O.3 1 <0> -0.1526 15 H1 0.5799 5.6467 3.2871 H 1 <0> 0.0664 16 H2 -0.1985 7.0461 2.5096 H 1 <0> 0.0769 17 H3 -1.0617 5.4931 2.6163 H 1 <0> 0.0661 18 H4 1.4784 6.0105 1.0048 H 1 <0> 0.1130 19 H5 -0.1632 5.8569 0.3340 H 1 <0> 0.1131 20 H6 -0.9707 1.9298 -0.1524 H 1 <0> 0.1523 21 H7 -0.9650 -0.5315 -0.1734 H 1 <0> 0.1631 22 H8 3.2909 -0.5315 0.1085 H 1 <0> 0.1649 23 H9 3.2933 1.9298 0.1354 H 1 <0> 0.1585 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 20 1 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 12 1 19 10 11 ar 20 10 22 1 21 11 23 1 22 12 13 2 23 12 14 1 @MOLECULE ZINC06500184 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1331 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0572 3 C3 -1.4159 -0.5378 0.0735 C.3 1 <0> -0.1036 4 C4 -2.0778 0.0989 1.3057 C.3 1 <0> -0.1199 5 C5 -1.2984 -0.2007 2.5830 C.3 1 <0> -0.0660 6 H1 -1.3372 -1.2751 2.7625 H 1 <0> 0.0674 7 C6 0.1739 0.2141 2.4646 C.3 1 <0> -0.0703 8 H2 0.2526 1.2937 2.3369 H 1 <0> 0.0869 9 C7 0.7513 -0.5274 1.2567 C.3 1 <0> -0.0830 10 H3 0.6138 -1.6036 1.3607 H 1 <0> 0.0776 11 C8 2.2065 -0.1916 0.9118 C.3 1 <0> -0.1135 12 C9 2.3043 -0.5732 -0.5906 C.3 1 <0> -0.1573 13 C10 0.8630 -0.5032 -1.1539 C.3 1 <0> 0.1102 14 H4 0.5330 -1.4925 -1.4709 H 1 <0> 0.0566 15 O1 0.8030 0.4140 -2.2480 O.3 1 <0> -0.5599 16 C11 0.8956 -0.2225 3.7452 C.3 1 <0> -0.0859 17 C12 0.2103 0.4051 4.9251 C.2 1 <0> -0.1410 18 C13 -1.0508 0.7245 4.9182 C.2 1 <0> -0.1109 19 C14 -1.9511 0.5024 3.7621 C.3 1 <0> -0.0170 20 C15 -3.1893 -0.2815 4.2070 C.3 1 <0> -0.1001 21 C16 -3.8910 0.4663 5.3441 C.3 1 <0> -0.1766 22 C17 -2.9135 0.6483 6.4838 C.2 1 <0> 0.3682 23 O2 -3.1778 0.2614 7.5968 O.2 1 <0> -0.4548 24 C18 -1.6335 1.3627 6.1707 C.3 1 <0> -0.1377 25 C19 -2.4235 1.8799 3.2929 C.3 1 <0> -0.1529 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0535 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0590 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0606 29 H8 -1.9632 -0.2600 -0.8272 H 1 <0> 0.0666 30 H9 -1.3995 -1.6225 0.1796 H 1 <0> 0.0618 31 H10 -2.1275 1.1785 1.1645 H 1 <0> 0.0770 32 H11 -3.0902 -0.2920 1.4072 H 1 <0> 0.0628 33 H12 2.4010 0.8715 1.0532 H 1 <0> 0.0707 34 H13 2.8928 -0.7930 1.5079 H 1 <0> 0.0661 35 H14 2.9458 0.1348 -1.1154 H 1 <0> 0.0724 36 H15 2.6981 -1.5842 -0.6950 H 1 <0> 0.0666 37 H16 1.3317 0.1488 -3.0130 H 1 <0> 0.3750 38 H17 0.8562 -1.3081 3.8348 H 1 <0> 0.0754 39 H18 1.9344 0.1056 3.7091 H 1 <0> 0.0741 40 H19 0.7884 0.5990 5.8165 H 1 <0> 0.1079 41 H20 -3.8739 -0.3867 3.3653 H 1 <0> 0.0803 42 H21 -2.8877 -1.2696 4.5544 H 1 <0> 0.0669 43 H22 -4.2240 1.4416 4.9892 H 1 <0> 0.1021 44 H23 -4.7487 -0.1122 5.6873 H 1 <0> 0.0882 45 H24 -0.9488 1.2273 7.0080 H 1 <0> 0.0925 46 H25 -1.8046 2.4254 5.9994 H 1 <0> 0.1129 47 H26 -3.1424 1.7608 2.4822 H 1 <0> 0.0667 48 H27 -2.8962 2.4043 4.1235 H 1 <0> 0.0562 49 H28 -1.5687 2.4560 2.9388 H 1 <0> 0.0588 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 19 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 2 35 17 40 1 36 18 24 1 37 18 19 1 38 19 20 1 39 19 25 1 40 20 21 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 2 47 22 24 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC02122676 21 22 0 0 0 SMALL USER_CHARGES 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol @ATOM 1 C1 1.4479 2.0240 -0.0009 C.3 1 <0> 0.0191 2 C2 -0.0188 1.5333 0.0105 C.3 1 <0> 0.0545 3 H1 -0.6081 1.9482 -0.8072 H 1 <0> 0.1430 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0930 5 H2 0.2687 -0.3611 -0.9927 H 1 <0> 0.0734 6 C4 1.0455 -0.4829 1.0178 C.3 1 <0> 0.0746 7 H3 2.0429 -0.2173 0.6676 H 1 <0> 0.0824 8 C5 0.7819 0.1895 2.3694 C.3 1 <0> 0.0355 9 H4 1.6039 -0.0272 3.0517 H 1 <0> 0.0713 10 C6 0.6733 1.7072 2.1554 C.3 1 <0> 0.1965 11 H5 0.6112 2.2388 3.1050 H 1 <0> 0.1416 12 O1 1.8123 2.1360 1.3866 O.3 1 <0> -0.3770 13 O2 -0.4808 1.9474 1.3203 O.3 1 <0> -0.3377 14 O3 -0.4404 -0.3052 2.9201 O.3 1 <0> -0.5227 15 O4 0.9526 -1.9013 1.1644 O.3 1 <0> -0.5515 16 O5 -1.2864 -0.5036 0.3658 O.3 1 <0> -0.5307 17 H6 2.0868 1.2976 -0.5031 H 1 <0> 0.0913 18 H7 1.5189 2.9951 -0.4909 H 1 <0> 0.0969 19 H8 -0.6694 0.0788 3.7775 H 1 <0> 0.3758 20 H9 1.5853 -2.2740 1.7937 H 1 <0> 0.3852 21 H10 -1.3443 -1.4687 0.3806 H 1 <0> 0.3856 @BOND 1 1 12 1 2 1 2 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 14 19 1 21 15 20 1 22 16 21 1 @MOLECULE ZINC01081065 34 35 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -4.5912 4.0725 0.2285 C.ar 1 <0> -0.1529 2 C2 -5.1777 3.3096 -0.7643 C.ar 1 <0> -0.0866 3 C3 -5.0432 1.9348 -0.7508 C.ar 1 <0> -0.1492 4 C4 -4.3189 1.3197 0.2600 C.ar 1 <0> 0.1207 5 C5 -3.7362 2.0870 1.2581 C.ar 1 <0> -0.1833 6 C6 -3.8692 3.4619 1.2372 C.ar 1 <0> -0.0823 7 O1 -4.1851 -0.0326 0.2754 O.3 1 <0> -0.3218 8 C7 -3.4258 -0.5972 1.3463 C.3 1 <0> 0.2157 9 H1 -3.8385 -0.2657 2.2991 H 1 <0> 0.1140 10 C8 -3.4884 -2.1248 1.2665 C.3 1 <0> 0.0661 11 H2 -2.9441 -2.5560 2.1067 H 1 <0> 0.1003 12 C9 -2.8521 -2.5862 -0.0483 C.3 1 <0> 0.0846 13 H3 -3.4267 -2.1956 -0.8882 H 1 <0> 0.0814 14 C10 -1.4159 -2.0586 -0.1207 C.3 1 <0> 0.0903 15 H4 -0.9738 -2.3354 -1.0778 H 1 <0> 0.0836 16 C11 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1021 17 H5 -1.9863 -0.1020 -0.8213 H 1 <0> 0.0889 18 O2 -2.0656 -0.1715 1.2422 O.3 1 <0> -0.3551 19 C12 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0892 20 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5649 21 O4 -0.6461 -2.6224 0.9431 O.3 1 <0> -0.5492 22 O5 -2.8418 -4.0142 -0.0991 O.3 1 <0> -0.5601 23 O6 -4.8519 -2.5499 1.3122 O.3 1 <0> -0.5514 24 H6 -4.6974 5.1472 0.2162 H 1 <0> 0.1232 25 H7 -5.7412 3.7889 -1.5512 H 1 <0> 0.1285 26 H8 -5.5019 1.3392 -1.5263 H 1 <0> 0.1279 27 H9 -3.1756 1.6102 2.0486 H 1 <0> 0.1318 28 H10 -3.4119 4.0600 2.0116 H 1 <0> 0.1240 29 H11 0.5123 -0.3556 -0.8948 H 1 <0> 0.0632 30 H12 0.5293 -0.3651 0.8851 H 1 <0> 0.0676 31 H13 0.8606 1.8301 0.0037 H 1 <0> 0.3830 32 H14 -0.5923 -3.5877 0.9209 H 1 <0> 0.3886 33 H15 -3.7202 -4.4158 -0.0515 H 1 <0> 0.3944 34 H16 -5.3190 -2.2872 2.1172 H 1 <0> 0.3875 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 10 1 17 10 11 1 18 10 12 1 19 10 23 1 20 12 13 1 21 12 14 1 22 12 22 1 23 14 15 1 24 14 16 1 25 14 21 1 26 16 17 1 27 16 18 1 28 16 19 1 29 19 20 1 30 19 29 1 31 19 30 1 32 20 31 1 33 21 32 1 34 22 33 1 35 23 34 1 @MOLECULE ZINC04087597 21 22 0 0 0 SMALL USER_CHARGES 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol @ATOM 1 C1 2.1236 0.7859 0.5906 C.3 1 <0> 0.0206 2 C2 1.0850 -0.3136 0.9141 C.3 1 <0> 0.0571 3 H1 1.4796 -1.3199 0.7740 H 1 <0> 0.1455 4 C3 0.5586 -0.0792 2.3396 C.3 1 <0> 0.0938 5 H2 -0.3488 -0.6629 2.4953 H 1 <0> 0.0866 6 C4 0.2459 1.4124 2.5044 C.3 1 <0> 0.0790 7 H3 1.1743 1.9832 2.4842 H 1 <0> 0.0829 8 C5 -0.6423 1.8877 1.3406 C.3 1 <0> 0.0303 9 H4 -0.7342 2.9737 1.3542 H 1 <0> 0.0805 10 C6 -0.0175 1.4405 0.0100 C.3 1 <0> 0.1970 11 H5 -0.5581 1.8360 -0.8499 H 1 <0> 0.1454 12 O1 1.3614 1.8535 -0.0010 O.3 1 <0> -0.3760 13 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3475 14 O3 -1.9337 1.2935 1.4868 O.3 1 <0> -0.5369 15 O4 -0.4181 1.6256 3.7517 O.3 1 <0> -0.5500 16 O5 1.5515 -0.4732 3.2888 O.3 1 <0> -0.5574 17 H6 2.6099 1.1284 1.5040 H 1 <0> 0.0965 18 H7 2.8639 0.4117 -0.1165 H 1 <0> 0.0937 19 H8 -2.5570 1.5299 0.7863 H 1 <0> 0.3807 20 H9 -0.6466 2.5495 3.9227 H 1 <0> 0.3848 21 H10 1.2847 -0.3518 4.2103 H 1 <0> 0.3935 @BOND 1 1 12 1 2 1 2 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 14 19 1 21 15 20 1 22 16 21 1 @MOLECULE ZINC00901387 24 25 0 0 0 SMALL USER_CHARGES 3-phenylbenzene-1,2-diol @ATOM 1 C1 1.2078 -0.6819 -0.0131 C.ar 1 <0> -0.1169 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1174 3 C3 -0.0166 1.3759 0.0096 C.ar 1 <0> -0.1050 4 C4 1.1822 2.0864 0.0020 C.ar 1 <0> -0.0421 5 C5 2.3940 1.3983 -0.0133 C.ar 1 <0> -0.1007 6 C6 2.4007 0.0182 -0.0208 C.ar 1 <0> -0.1177 7 C7 1.1685 3.5697 0.0096 C.ar 1 <0> -0.0592 8 C8 0.3828 4.2668 -0.9071 C.ar 1 <0> -0.1006 9 C9 0.3680 5.6464 -0.8950 C.ar 1 <0> -0.1087 10 C10 1.1390 6.3445 0.0178 C.ar 1 <0> -0.1293 11 C11 1.9282 5.6632 0.9305 C.ar 1 <0> 0.0822 12 C12 1.9469 4.2729 0.9310 C.ar 1 <0> 0.0922 13 O1 2.7202 3.6011 1.8246 O.3 1 <0> -0.4794 14 O2 2.6844 6.3540 1.8252 O.3 1 <0> -0.4868 15 H1 1.2177 -1.7619 -0.0187 H 1 <0> 0.1238 16 H2 -0.9264 -0.5557 0.0076 H 1 <0> 0.1255 17 H3 -0.9586 1.9042 0.0169 H 1 <0> 0.1241 18 H4 3.3260 1.9439 -0.0189 H 1 <0> 0.1169 19 H5 3.3392 -0.5162 -0.0322 H 1 <0> 0.1249 20 H6 -0.2173 3.7268 -1.6244 H 1 <0> 0.1324 21 H7 -0.2451 6.1838 -1.6034 H 1 <0> 0.1340 22 H8 1.1254 7.4244 0.0190 H 1 <0> 0.1351 23 H9 3.6153 3.4159 1.5091 H 1 <0> 0.3844 24 H10 3.5744 6.5627 1.5097 H 1 <0> 0.3883 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 21 1 19 10 11 ar 20 10 22 1 21 11 12 ar 22 11 14 1 23 12 13 1 24 13 23 1 25 14 24 1 @MOLECULE ZINC01529461 17 16 0 0 0 SMALL USER_CHARGES butanoyloxyphosphonic acid @ATOM 1 C1 -3.8141 1.6767 0.0293 C.3 1 <0> -0.1456 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1165 3 C3 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1236 4 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4811 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4949 6 O2 1.1389 1.8910 0.0013 O.3 1 <0> -0.6848 7 P1 2.5008 1.0326 -0.0163 P.3 1 <0> 2.0955 8 O3 2.4805 0.0986 -1.1642 O.2 1 <0> -1.1391 9 H1 -3.8761 2.2977 0.9229 H 1 <0> 0.0513 10 H2 -3.8845 2.3074 -0.8570 H 1 <0> 0.0511 11 H3 -4.6329 0.9572 0.0292 H 1 <0> 0.0507 12 H4 -2.4168 0.3088 -0.8748 H 1 <0> 0.0697 13 H5 -2.4084 0.2992 0.9051 H 1 <0> 0.0699 14 H6 -1.3915 2.5607 0.9126 H 1 <0> 0.0903 15 H7 -1.4000 2.5704 -0.8673 H 1 <0> 0.0899 16 O4 3.7598 2.0264 -0.1553 O.3 1 <0> -1.1680 17 O5 2.6259 0.1963 1.3538 O.3 1 <0> -1.1769 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 2 15 7 16 1 16 7 17 1 @MOLECULE ZINC03875544 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9143 0.4039 -2.1004 C.3 1 <0> -0.2025 2 C2 0.4490 -0.8748 -1.4527 C.2 1 <0> 0.3413 3 O1 1.0221 -1.9122 -1.6843 O.2 1 <0> -0.4302 4 C3 -0.7313 -0.8588 -0.5159 C.3 1 <0> -0.1708 5 C4 -0.9927 -2.2755 -0.0007 C.3 1 <0> 0.0714 6 H1 -1.0944 -2.9565 -0.8457 H 1 <0> 0.0856 7 C5 -2.2625 -2.2887 0.8107 C.ar 1 <0> -0.0476 8 C6 -2.6425 -1.1633 1.5179 C.ar 1 <0> -0.0982 9 C7 -3.8073 -1.1753 2.2622 C.ar 1 <0> -0.1328 10 C8 -4.5923 -2.3126 2.2990 C.ar 1 <0> -0.1424 11 C9 -4.2128 -3.4376 1.5911 C.ar 1 <0> -0.1314 12 C10 -3.0502 -3.4242 0.8434 C.ar 1 <0> -0.1164 13 C11 0.1604 -2.7164 0.8637 C.2 1 <0> -0.4661 14 C12 0.5817 -1.9169 1.9471 C.2 1 <0> 0.4176 15 O2 0.0295 -0.8608 2.2089 O.2 1 <0> -0.5513 16 C13 1.7180 -2.4098 2.7521 C.ar 1 <0> -0.2122 17 C14 2.2025 -1.6879 3.8410 C.ar 1 <0> -0.0421 18 C15 3.2643 -2.1828 4.5666 C.ar 1 <0> -0.1724 19 C16 3.8482 -3.3912 4.2162 C.ar 1 <0> -0.0792 20 C17 3.3773 -4.1142 3.1408 C.ar 1 <0> -0.1581 21 C18 2.3073 -3.6325 2.3969 C.ar 1 <0> 0.1629 22 O3 1.8297 -4.3243 1.3410 O.3 1 <0> -0.2760 23 C19 0.7972 -3.8889 0.6081 C.2 1 <0> 0.4631 24 O4 0.3754 -4.6427 -0.4291 O.3 1 <0> -0.6291 25 H2 1.7727 0.1962 -2.7392 H 1 <0> 0.0716 26 H3 0.1066 0.8215 -2.7016 H 1 <0> 0.0823 27 H4 1.2000 1.1190 -1.3289 H 1 <0> 0.0837 28 H5 -0.5184 -0.1996 0.3256 H 1 <0> 0.1157 29 H6 -1.6118 -0.4971 -1.0470 H 1 <0> 0.0775 30 H7 -2.0292 -0.2748 1.4891 H 1 <0> 0.1316 31 H8 -4.1039 -0.2964 2.8152 H 1 <0> 0.1098 32 H9 -5.5020 -2.3222 2.8811 H 1 <0> 0.1080 33 H10 -4.8259 -4.3262 1.6201 H 1 <0> 0.1103 34 H11 -2.7556 -4.3019 0.2873 H 1 <0> 0.1182 35 H12 1.7491 -0.7465 4.1142 H 1 <0> 0.1306 36 H13 3.6438 -1.6273 5.4115 H 1 <0> 0.1211 37 H14 4.6803 -3.7694 4.7914 H 1 <0> 0.1256 38 H15 3.8398 -5.0538 2.8768 H 1 <0> 0.1307 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 28 1 9 4 29 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 ar 22 11 33 1 23 12 34 1 24 13 23 2 25 13 14 1 26 14 15 2 27 14 16 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 35 1 32 18 19 ar 33 18 36 1 34 19 20 ar 35 19 37 1 36 20 21 ar 37 20 38 1 38 21 22 1 39 22 23 1 40 23 24 1 @MOLECULE ZINC01529464 21 20 0 0 0 SMALL USER_CHARGES 2-formylamino-4-methylsulfanyl-butanoic acid @ATOM 1 C1 -0.0154 0.7554 5.3537 C.3 1 <0> -0.1211 2 S1 -0.9128 1.5563 3.9958 S.3 1 <0> -0.2732 3 C2 -0.0638 0.9713 2.5033 C.3 1 <0> -0.0747 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0921 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1021 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0901 7 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4594 8 O1 -0.1715 2.2919 -2.0099 O.co2 1 <0> -0.6282 9 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.7097 10 C6 2.3184 0.9327 -0.6846 C.2 1 <0> 0.4921 11 O2 2.0415 -0.0811 -1.2899 O.2 1 <0> -0.5624 12 H2 -0.0791 -0.3271 5.2426 H 1 <0> 0.0737 13 H3 1.0302 1.0623 5.3291 H 1 <0> 0.0727 14 H4 -0.4582 1.0497 6.3052 H 1 <0> 0.0978 15 H5 -0.1264 -0.1157 2.4522 H 1 <0> 0.0800 16 H6 0.9829 1.2737 2.5386 H 1 <0> 0.0783 17 H7 -0.6662 2.6662 1.3180 H 1 <0> 0.0712 18 H8 -1.7755 1.2768 1.2315 H 1 <0> 0.0959 19 H9 1.5832 2.4038 0.4817 H 1 <0> 0.3935 20 H10 3.3316 1.3066 -0.6923 H 1 <0> 0.1186 21 O3 -2.0241 1.2444 -1.4149 O.co2 1 <0> -0.7640 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 1 7 3 15 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 21 1 17 9 10 am 18 9 19 1 19 10 11 2 20 10 20 1 @MOLECULE ZINC03875502 64 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0803 1.4519 -0.2179 C.3 1 <0> -0.1870 2 C2 0.0233 -0.0652 -0.0284 C.3 1 <0> -0.0178 3 N1 -1.3740 -0.4853 0.1417 N.4 1 <0> -0.3874 4 C3 -2.1159 -0.2330 -1.1009 C.3 1 <0> -0.0150 5 C4 -3.5996 -0.5332 -0.8788 C.3 1 <0> -0.1887 6 C5 -1.4193 -1.9194 0.4565 C.3 1 <0> -0.0055 7 C6 -0.7548 -2.1652 1.8126 C.3 1 <0> 0.0260 8 O1 -1.5180 -1.5285 2.8393 O.3 1 <0> -0.3276 9 C7 -1.0611 -1.6506 4.1134 C.ar 1 <0> 0.1158 10 C8 0.1011 -2.3636 4.3694 C.ar 1 <0> -0.2018 11 C9 0.5638 -2.4859 5.6653 C.ar 1 <0> -0.0569 12 C10 -0.1306 -1.8987 6.7068 C.ar 1 <0> -0.1304 13 C11 -1.2894 -1.1880 6.4543 C.ar 1 <0> -0.0675 14 C12 -1.7529 -1.0576 5.1595 C.ar 1 <0> -0.1401 15 C13 0.3761 -2.0341 8.1196 C.3 1 <0> 0.2305 16 C14 -0.0308 -0.8003 8.9278 C.3 1 <0> -0.1070 17 C15 0.4759 -0.9357 10.3405 C.ar 1 <0> -0.0745 18 C16 -0.3099 -1.5450 11.3010 C.ar 1 <0> -0.1065 19 C17 0.1543 -1.6695 12.5969 C.ar 1 <0> -0.1084 20 C18 1.4056 -1.1842 12.9328 C.ar 1 <0> -0.0333 21 C19 2.1915 -0.5745 11.9712 C.ar 1 <0> -0.1102 22 C20 1.7286 -0.4556 10.6743 C.ar 1 <0> -0.0910 23 Cl1 1.9891 -1.3396 14.5604 Cl 1 <0> -0.0679 24 C21 -0.2188 -3.2666 8.7506 C.ar 1 <0> -0.0785 25 C22 -1.4202 -3.1843 9.4294 C.ar 1 <0> -0.1061 26 C23 -1.9658 -4.3148 10.0083 C.ar 1 <0> -0.1244 27 C24 -1.3103 -5.5277 9.9080 C.ar 1 <0> -0.0741 28 C25 -0.1093 -5.6102 9.2284 C.ar 1 <0> -0.1237 29 C26 0.4342 -4.4805 8.6459 C.ar 1 <0> -0.0834 30 C27 -1.9046 -6.7600 10.5399 C.3 1 <0> -0.1201 31 O2 1.8006 -2.1462 8.1060 O.3 1 <0> -0.5382 32 H1 1.1205 1.7775 -0.2325 H 1 <0> 0.1066 33 H2 -0.3970 1.7185 -1.1609 H 1 <0> 0.0820 34 H3 -0.4419 1.9407 0.6045 H 1 <0> 0.0801 35 H4 0.4465 -0.5569 -0.9044 H 1 <0> 0.1315 36 H5 0.5964 -0.3426 0.8563 H 1 <0> 0.1278 37 H6 -1.9958 0.8110 -1.3902 H 1 <0> 0.1333 38 H7 -1.7295 -0.8760 -1.8917 H 1 <0> 0.1303 39 H8 -3.7314 -1.6000 -0.6980 H 1 <0> 0.0804 40 H9 -3.9590 0.0285 -0.0166 H 1 <0> 0.0808 41 H10 -4.1656 -0.2421 -1.7637 H 1 <0> 0.1068 42 H11 -2.4571 -2.2503 0.4952 H 1 <0> 0.1440 43 H12 -0.8885 -2.4776 -0.3147 H 1 <0> 0.1494 44 H13 -0.7088 -3.2369 2.0057 H 1 <0> 0.1090 45 H14 0.2547 -1.7541 1.8023 H 1 <0> 0.0863 46 H15 0.6435 -2.8230 3.5563 H 1 <0> 0.1279 47 H16 1.4685 -3.0409 5.8651 H 1 <0> 0.1371 48 H17 -1.8303 -0.7305 7.2696 H 1 <0> 0.1372 49 H18 -2.6557 -0.4985 4.9623 H 1 <0> 0.1343 50 H19 0.3994 0.0911 8.4713 H 1 <0> 0.0844 51 H20 -1.1174 -0.7149 8.9381 H 1 <0> 0.0882 52 H21 -1.2868 -1.9236 11.0387 H 1 <0> 0.1385 53 H22 -0.4598 -2.1452 13.3472 H 1 <0> 0.1321 54 H23 3.1683 -0.1951 12.2329 H 1 <0> 0.1327 55 H24 2.3439 0.0160 9.9224 H 1 <0> 0.1271 56 H25 -1.9323 -2.2367 9.5078 H 1 <0> 0.1242 57 H26 -2.9041 -4.2504 10.5392 H 1 <0> 0.1248 58 H27 0.4030 -6.5577 9.1503 H 1 <0> 0.1224 59 H28 1.3706 -4.5457 8.1118 H 1 <0> 0.1253 60 H29 -2.5549 -7.2591 9.8215 H 1 <0> 0.0719 61 H30 -1.1044 -7.4376 10.8376 H 1 <0> 0.0684 62 H31 -2.4844 -6.4746 11.4177 H 1 <0> 0.0687 63 H32 2.2512 -1.3862 7.7129 H 1 <0> 0.3784 64 H33 -1.7931 0.0380 0.8958 H 1 <0> 0.4289 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 35 1 7 2 36 1 8 3 4 1 9 3 6 1 10 3 64 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 39 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 42 1 19 6 43 1 20 7 8 1 21 7 44 1 22 7 45 1 23 8 9 1 24 9 14 ar 25 9 10 ar 26 10 11 ar 27 10 46 1 28 11 12 ar 29 11 47 1 30 12 13 ar 31 12 15 1 32 13 14 ar 33 13 48 1 34 14 49 1 35 15 16 1 36 15 24 1 37 15 31 1 38 16 17 1 39 16 50 1 40 16 51 1 41 17 22 ar 42 17 18 ar 43 18 19 ar 44 18 52 1 45 19 20 ar 46 19 53 1 47 20 21 ar 48 20 23 1 49 21 22 ar 50 21 54 1 51 22 55 1 52 24 29 ar 53 24 25 ar 54 25 26 ar 55 25 56 1 56 26 27 ar 57 26 57 1 58 27 28 ar 59 27 30 1 60 28 29 ar 61 28 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 @MOLECULE ZINC32839034 71 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1211 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1205 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1206 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1204 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1206 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1204 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1206 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1202 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1207 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1200 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1191 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1165 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1181 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> 0.0582 19 O1 -12.6556 -16.9740 0.0317 O.3 1 <0> -0.3782 20 C19 -12.7491 -18.4000 0.0250 C.3 1 <0> 0.0336 21 C20 -14.2218 -18.8145 0.0368 C.3 1 <0> 0.1062 22 H1 -14.7232 -18.3501 0.8860 H 1 <0> 0.1064 23 C21 -14.3222 -20.3366 0.1553 C.3 1 <0> 0.1062 24 O2 -15.6943 -20.7150 0.2835 O.3 1 <0> -0.7475 25 P1 -16.1718 -22.2455 0.4303 P.3 1 <0> 2.1274 26 O3 -15.6082 -23.0854 -0.7661 O.2 1 <0> -1.1888 27 O4 -15.6347 -22.8330 1.7796 O.3 1 <0> -1.1879 28 O5 -17.7372 -22.3074 0.4202 O.3 1 <0> -1.1661 29 O6 -14.8463 -18.3890 -1.1761 O.3 1 <0> -0.5458 30 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0527 31 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 32 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 33 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 35 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 36 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 37 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0604 38 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0604 39 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0603 40 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0603 41 H13 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0602 42 H14 -2.3000 -4.4840 0.8900 H 1 <0> 0.0602 43 H15 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 44 H16 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0602 45 H17 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0601 46 H18 -3.7146 -6.5434 0.8924 H 1 <0> 0.0601 47 H19 -6.1874 -6.3604 0.9170 H 1 <0> 0.0602 48 H20 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0602 49 H21 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0600 50 H22 -5.1293 -8.6028 0.8949 H 1 <0> 0.0600 51 H23 -7.6020 -8.4198 0.9195 H 1 <0> 0.0603 52 H24 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0602 53 H25 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0599 54 H26 -6.5439 -10.6622 0.8973 H 1 <0> 0.0600 55 H27 -9.0167 -10.4792 0.9219 H 1 <0> 0.0606 56 H28 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0605 57 H29 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0602 58 H30 -7.9586 -12.7217 0.8998 H 1 <0> 0.0603 59 H31 -10.4313 -12.5386 0.9244 H 1 <0> 0.0622 60 H32 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0622 61 H33 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0618 62 H34 -9.3732 -14.7811 0.9022 H 1 <0> 0.0620 63 H35 -11.8459 -14.5981 0.9268 H 1 <0> 0.0695 64 H36 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0698 65 H37 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0436 66 H38 -10.7878 -16.8405 0.9047 H 1 <0> 0.0441 67 H39 -12.2687 -18.7913 -0.8717 H 1 <0> 0.0521 68 H40 -12.2517 -18.8009 0.9081 H 1 <0> 0.0596 69 H41 -13.8996 -20.7992 -0.7366 H 1 <0> 0.0390 70 H42 -13.7698 -20.6699 1.0339 H 1 <0> 0.0407 71 H43 -14.4506 -18.7641 -1.9747 H 1 <0> 0.3650 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 41 1 19 6 42 1 20 7 8 1 21 7 43 1 22 7 44 1 23 8 9 1 24 8 45 1 25 8 46 1 26 9 10 1 27 9 47 1 28 9 48 1 29 10 11 1 30 10 49 1 31 10 50 1 32 11 12 1 33 11 51 1 34 11 52 1 35 12 13 1 36 12 53 1 37 12 54 1 38 13 14 1 39 13 55 1 40 13 56 1 41 14 15 1 42 14 57 1 43 14 58 1 44 15 16 1 45 15 59 1 46 15 60 1 47 16 17 1 48 16 61 1 49 16 62 1 50 17 18 1 51 17 63 1 52 17 64 1 53 18 19 1 54 18 65 1 55 18 66 1 56 19 20 1 57 20 21 1 58 20 67 1 59 20 68 1 60 21 22 1 61 21 23 1 62 21 29 1 63 23 24 1 64 23 69 1 65 23 70 1 66 24 25 1 67 25 26 2 68 25 27 1 69 25 28 1 70 29 71 1 @MOLECULE ZINC03070965 45 48 0 0 0 SMALL USER_CHARGES 3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetyl]amino-propanoic acid @ATOM 1 C1 0.5928 4.0816 0.0183 C.ar 1 <0> -0.1541 2 C2 -0.7296 3.6591 0.0287 C.ar 1 <0> -0.1006 3 C3 -1.0384 2.3167 0.0295 C.ar 1 <0> -0.1392 4 C4 -0.0166 1.3726 0.0096 C.ar 1 <0> 0.0964 5 C5 1.3217 1.8059 -0.0009 C.ar 1 <0> -0.0993 6 C6 1.6119 3.1717 0.0037 C.ar 1 <0> -0.0597 7 C7 2.1403 0.5912 -0.0152 C.2 1 <0> -0.1428 8 C8 1.2950 -0.4517 -0.0127 C.2 1 <0> 0.0367 9 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5982 10 H1 -0.7842 -0.5720 0.0062 H 1 <0> 0.4110 11 C9 3.6457 0.5248 -0.0299 C.3 1 <0> -0.0397 12 C10 4.1744 0.6196 1.4027 C.3 1 <0> 0.1135 13 H2 3.7837 1.5208 1.8753 H 1 <0> 0.0866 14 C11 5.6802 0.6770 1.3797 C.2 1 <0> 0.4587 15 O1 6.3259 -0.1770 1.9399 O.co2 1 <0> -0.6310 16 N2 3.7420 -0.5565 2.1617 N.am 1 <0> -0.7000 17 C12 3.6311 -0.4894 3.5032 C.2 1 <0> 0.5152 18 O2 3.8893 0.5445 4.0821 O.2 1 <0> -0.5350 19 C13 3.1864 -1.6993 4.2839 C.3 1 <0> -0.0641 20 C14 3.1452 -1.3624 5.7522 C.2 1 <0> -0.1428 21 C15 4.1165 -1.5885 6.6508 C.2 1 <0> 0.0625 22 N3 3.7226 -1.1468 7.8846 N.pl3 1 <0> -0.5957 23 H3 4.2573 -1.1997 8.6922 H 1 <0> 0.4137 24 C16 2.4527 -0.6200 7.8098 C.ar 1 <0> 0.0951 25 C17 2.0352 -0.7319 6.4708 C.ar 1 <0> -0.0873 26 C18 0.7720 -0.2726 6.0943 C.ar 1 <0> -0.0638 27 C19 -0.0541 0.2842 7.0299 C.ar 1 <0> -0.1516 28 C20 0.3528 0.3964 8.3520 C.ar 1 <0> -0.1044 29 C21 1.5956 -0.0502 8.7453 C.ar 1 <0> -0.1331 30 H4 0.8178 5.1379 0.0214 H 1 <0> 0.1194 31 H5 -1.5243 4.3904 0.0398 H 1 <0> 0.1197 32 H6 -2.0702 1.9980 0.0428 H 1 <0> 0.1139 33 H7 2.6383 3.5077 -0.0040 H 1 <0> 0.1266 34 H8 1.5915 -1.4901 -0.0211 H 1 <0> 0.1656 35 H9 3.9635 -0.4191 -0.4727 H 1 <0> 0.0680 36 H10 4.0402 1.3532 -0.6183 H 1 <0> 0.0935 37 H11 3.5356 -1.3835 1.6987 H 1 <0> 0.3868 38 H12 2.1927 -2.0006 3.9523 H 1 <0> 0.0905 39 H13 3.8881 -2.5168 4.1182 H 1 <0> 0.0968 40 H14 5.0686 -2.0490 6.4320 H 1 <0> 0.1701 41 H15 0.4485 -0.3569 5.0673 H 1 <0> 0.1160 42 H16 -1.0312 0.6398 6.7380 H 1 <0> 0.1178 43 H17 -0.3113 0.8386 9.0799 H 1 <0> 0.1206 44 H18 1.9033 0.0423 9.7764 H 1 <0> 0.1159 45 O3 6.3040 1.6767 0.7370 O.co2 1 <0> -0.7678 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 32 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 33 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 34 1 17 9 10 1 18 11 12 1 19 11 35 1 20 11 36 1 21 12 13 1 22 12 14 1 23 12 16 1 24 14 15 2 25 14 45 1 26 16 17 am 27 16 37 1 28 17 18 2 29 17 19 1 30 19 20 1 31 19 38 1 32 19 39 1 33 20 25 1 34 20 21 2 35 21 22 1 36 21 40 1 37 22 23 1 38 22 24 1 39 24 29 ar 40 24 25 ar 41 25 26 ar 42 26 27 ar 43 26 41 1 44 27 28 ar 45 27 42 1 46 28 29 ar 47 28 43 1 48 29 44 1 @MOLECULE ZINC02527898 23 22 0 0 0 SMALL USER_CHARGES 2-(3-methylbutanoylamino)acetic acid @ATOM 1 C1 5.8869 7.2723 0.1106 C.3 1 <0> -0.1466 2 C2 4.4300 6.8190 -0.0036 C.3 1 <0> -0.0801 3 C3 3.8282 7.3592 -1.3024 C.3 1 <0> -0.1529 4 C4 4.3707 5.2902 -0.0113 C.3 1 <0> -0.1370 5 C5 2.9315 4.8433 0.0001 C.2 1 <0> 0.5026 6 O1 2.0410 5.6665 0.0130 O.2 1 <0> -0.5560 7 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.7074 8 C6 1.2350 3.0943 0.0069 C.3 1 <0> 0.0758 9 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4586 10 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6364 11 H1 6.4537 6.8909 -0.7387 H 1 <0> 0.0535 12 H2 5.9291 8.3614 0.1161 H 1 <0> 0.0544 13 H3 6.3156 6.8874 1.0359 H 1 <0> 0.0531 14 H4 3.8632 7.2004 0.8457 H 1 <0> 0.0763 15 H5 4.3950 6.9779 -2.1517 H 1 <0> 0.0457 16 H6 2.7903 7.0363 -1.3838 H 1 <0> 0.0765 17 H7 3.8704 8.4484 -1.2970 H 1 <0> 0.0480 18 H8 4.8785 4.9024 0.8718 H 1 <0> 0.0898 19 H9 4.8615 4.9120 -0.9080 H 1 <0> 0.0899 20 H10 3.3463 2.8703 -0.0145 H 1 <0> 0.4068 21 H11 0.7272 3.4820 -0.8762 H 1 <0> 0.0718 22 H12 0.7441 3.4725 0.9036 H 1 <0> 0.0719 23 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7579 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 2 15 5 7 am 16 7 8 1 17 7 20 1 18 8 9 1 19 8 21 1 20 8 22 1 21 9 10 2 22 9 23 1 @MOLECULE ZINC00136314 12 12 0 0 0 SMALL USER_CHARGES 1,2,4,5-tetrachlorobenzene @ATOM 1 C1 1.1668 2.4396 0.0040 C.ar 1 <0> -0.0788 2 C2 1.1481 3.8226 0.0117 C.ar 1 <0> -0.0197 3 C3 -0.0603 4.4985 0.0260 C.ar 1 <0> -0.0197 4 C4 -1.2486 3.7907 0.0326 C.ar 1 <0> -0.0788 5 C5 -1.2299 2.4077 0.0210 C.ar 1 <0> -0.0197 6 C6 -0.0215 1.7317 0.0116 C.ar 1 <0> -0.0197 7 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0229 8 Cl2 -2.7214 1.5194 0.0232 Cl 1 <0> -0.0230 9 Cl3 -0.0839 6.2343 0.0350 Cl 1 <0> -0.0230 10 Cl4 2.6395 4.7109 0.0028 Cl 1 <0> -0.0229 11 H1 2.1093 1.9123 -0.0075 H 1 <0> 0.1641 12 H2 -2.1911 4.3179 0.0434 H 1 <0> 0.1641 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 8 1 12 6 7 1 @MOLECULE ZINC04349038 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0964 2 C2 1.1683 2.0940 0.0021 C.ar 1 <0> -0.1221 3 C3 2.3774 1.4303 -0.0130 C.ar 1 <0> -0.0751 4 C4 2.4038 0.0341 -0.0208 C.ar 1 <0> -0.0712 5 C5 1.2040 -0.6806 -0.0131 C.ar 1 <0> -0.0815 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1245 7 C7 3.6945 -0.6834 -0.0374 C.2 1 <0> 0.2095 8 C8 3.6864 -2.0423 -0.0503 C.2 1 <0> -0.3167 9 C9 4.9141 -2.7479 -0.0669 C.2 1 <0> 0.4297 10 O1 4.9443 -3.9678 -0.0790 O.2 1 <0> -0.4648 11 C10 6.1530 -1.9519 -0.0693 C.ar 1 <0> -0.2782 12 C11 6.0489 -0.5496 -0.0552 C.ar 1 <0> 0.1975 13 O2 4.8301 0.0318 -0.0449 O.3 1 <0> -0.2116 14 C12 7.2014 0.2203 -0.0572 C.ar 1 <0> -0.2091 15 C13 8.4452 -0.3910 -0.0736 C.ar 1 <0> 0.1919 16 C14 8.5528 -1.7804 -0.0881 C.ar 1 <0> 0.0208 17 C15 7.4110 -2.5656 -0.0858 C.ar 1 <0> 0.2063 18 O3 7.5117 -3.9201 -0.0990 O.3 1 <0> -0.4665 19 O4 9.7814 -2.3670 -0.1045 O.3 1 <0> -0.4695 20 O5 9.5696 0.3710 -0.0759 O.3 1 <0> -0.3099 21 C16 9.3924 1.7889 -0.0610 C.3 1 <0> 0.1947 22 H1 8.7696 2.0685 0.7888 H 1 <0> 0.1141 23 C17 10.7568 2.4728 0.0591 C.3 1 <0> 0.1127 24 H2 11.2606 2.1247 0.9608 H 1 <0> 0.0728 25 C18 11.6042 2.1232 -1.1681 C.3 1 <0> 0.1204 26 H3 11.7833 1.0483 -1.1933 H 1 <0> 0.0854 27 C19 10.8509 2.5469 -2.4327 C.3 1 <0> 0.0680 28 H4 11.4220 2.2519 -3.3130 H 1 <0> 0.0644 29 C20 9.4828 1.8602 -2.4565 C.3 1 <0> -0.0081 30 H5 9.6192 0.7796 -2.4992 H 1 <0> 0.0625 31 O6 8.7584 2.2027 -1.2730 O.3 1 <0> -0.3269 32 C21 8.7119 2.3177 -3.6679 C.2 1 <0> 0.5061 33 O7 9.1131 2.0420 -4.7857 O.co2 1 <0> -0.6861 34 O8 7.6870 2.9636 -3.5301 O.co2 1 <0> -0.6622 35 O9 10.6747 3.9650 -2.4310 O.3 1 <0> -0.5288 36 O10 12.8530 2.8144 -1.0993 O.3 1 <0> -0.5468 37 O11 10.5768 3.8887 0.1290 O.3 1 <0> -0.5006 38 H6 -0.9606 1.9042 0.0260 H 1 <0> 0.1281 39 H7 1.1464 3.1737 0.0078 H 1 <0> 0.1324 40 H8 3.3016 1.9892 -0.0192 H 1 <0> 0.1390 41 H9 1.2173 -1.7605 -0.0194 H 1 <0> 0.1348 42 H10 -0.9265 -0.5555 0.0079 H 1 <0> 0.1316 43 H11 2.7501 -2.5805 -0.0475 H 1 <0> 0.1611 44 H12 7.1302 1.2979 -0.0464 H 1 <0> 0.1662 45 H13 7.5333 -4.3043 -0.9861 H 1 <0> 0.4029 46 H14 10.1439 -2.5451 0.7741 H 1 <0> 0.3858 47 H15 10.2039 4.3038 -3.2047 H 1 <0> 0.3752 48 H16 13.4413 2.6390 -1.8464 H 1 <0> 0.3765 49 H17 10.0445 4.1808 0.8816 H 1 <0> 0.3662 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 40 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 41 1 12 6 42 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 43 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 44 1 25 15 16 ar 26 15 20 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 45 1 31 19 46 1 32 20 21 1 33 21 22 1 34 21 31 1 35 21 23 1 36 23 24 1 37 23 25 1 38 23 37 1 39 25 26 1 40 25 27 1 41 25 36 1 42 27 28 1 43 27 29 1 44 27 35 1 45 29 30 1 46 29 31 1 47 29 32 1 48 32 33 2 49 32 34 1 50 35 47 1 51 36 48 1 52 37 49 1 @MOLECULE ZINC00057344 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1753 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5078 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5448 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7350 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1213 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0512 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.1792 8 C6 -2.6385 -4.9884 -1.0750 C.2 1 <0> 0.0723 9 N2 -2.5851 -6.3023 -0.6935 N.pl3 1 <0> -0.5917 10 H1 -2.6298 -7.0604 -1.2971 H 1 <0> 0.4188 11 C7 -2.4585 -6.3869 0.6770 C.ar 1 <0> 0.0796 12 C8 -2.4252 -5.0712 1.1719 C.ar 1 <0> -0.0677 13 C9 -2.2952 -4.8427 2.5441 C.ar 1 <0> -0.1556 14 C10 -2.1963 -5.9131 3.4083 C.ar 1 <0> 0.0845 15 C11 -2.2256 -7.2195 2.9158 C.ar 1 <0> 0.1041 16 C12 -2.3624 -7.4557 1.5621 C.ar 1 <0> -0.1193 17 O2 -2.1268 -8.2676 3.7770 O.3 1 <0> -0.4840 18 O3 -2.0691 -5.6953 4.7453 O.3 1 <0> -0.3083 19 C13 -2.0454 -4.3348 5.1817 C.3 1 <0> 0.0256 20 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0925 21 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0882 22 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0880 23 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.4011 24 H6 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0678 25 H7 -0.6088 -2.5197 0.8844 H 1 <0> 0.0676 26 H8 -3.0815 -2.3367 0.9090 H 1 <0> 0.0757 27 H9 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0775 28 H10 -2.7370 -4.6418 -2.0932 H 1 <0> 0.1729 29 H11 -2.2720 -3.8328 2.9263 H 1 <0> 0.1324 30 H12 -2.3826 -8.4693 1.1897 H 1 <0> 0.1357 31 H13 -2.9774 -8.5832 4.1117 H 1 <0> 0.3881 32 H14 -1.2033 -3.8196 4.7197 H 1 <0> 0.0552 33 H15 -2.9747 -3.8442 4.8922 H 1 <0> 0.0544 34 H16 -1.9403 -4.3028 6.2662 H 1 <0> 0.1009 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 24 1 11 5 25 1 12 6 7 1 13 6 26 1 14 6 27 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 28 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 29 1 26 14 15 ar 27 14 18 1 28 15 16 ar 29 15 17 1 30 16 30 1 31 17 31 1 32 18 19 1 33 19 32 1 34 19 33 1 35 19 34 1 @MOLECULE ZINC00901339 16 15 0 0 0 SMALL USER_CHARGES 3-methyl-2-methylene-butanedioic acid @ATOM 1 C1 -0.8403 3.5180 1.2783 C.3 1 <0> -0.1179 2 C2 -0.0363 3.8629 0.0232 C.3 1 <0> -0.0910 3 H1 0.2043 4.9261 0.0266 H 1 <0> 0.0497 4 C3 1.2386 3.0595 0.0067 C.2 1 <0> -0.0865 5 C4 2.4160 3.6797 -0.0012 C.2 1 <0> -0.2301 6 C5 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4990 7 O1 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6693 8 C6 -0.8517 3.5364 -1.2014 C.2 1 <0> 0.4832 9 O2 -0.4400 2.7336 -2.0050 O.co2 1 <0> -0.6109 10 H2 -0.2505 3.7542 2.1640 H 1 <0> 0.0237 11 H3 -1.7624 4.0991 1.2902 H 1 <0> 0.0446 12 H4 -1.0809 2.4549 1.2749 H 1 <0> 0.0779 13 H5 2.4579 4.7589 0.0041 H 1 <0> 0.0757 14 H6 3.3296 3.1039 -0.0131 H 1 <0> 0.0934 15 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7362 16 O4 -2.0355 4.1374 -1.3992 O.co2 1 <0> -0.8052 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 2 9 4 6 1 10 5 13 1 11 5 14 1 12 6 7 2 13 6 15 1 14 8 9 2 15 8 16 1 @MOLECULE ZINC00901416 19 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-2,3-dimethyl-butanedioic acid @ATOM 1 C1 0.1691 1.3298 2.3532 C.3 1 <0> -0.1174 2 C2 -0.4397 1.4203 0.9524 C.3 1 <0> -0.1466 3 H1 0.1374 0.8020 0.2648 H 1 <0> 0.0702 4 C3 -0.4119 2.8524 0.4842 C.2 1 <0> 0.4869 5 O1 -1.4290 3.5047 0.4746 O.co2 1 <0> -0.6318 6 C4 -1.8866 0.9247 0.9923 C.3 1 <0> 0.1084 7 C5 -1.9049 -0.5704 1.3169 C.3 1 <0> -0.1180 8 C6 -2.5337 1.1554 -0.3490 C.2 1 <0> 0.4664 9 O2 -1.8546 1.2035 -1.3472 O.co2 1 <0> -0.6402 10 O3 -2.6074 1.6394 1.9981 O.3 1 <0> -0.5679 11 H2 -0.4709 1.8550 3.0621 H 1 <0> 0.0500 12 H3 1.1587 1.7867 2.3494 H 1 <0> 0.0452 13 H4 0.2533 0.2832 2.6459 H 1 <0> 0.0360 14 H5 -1.5392 -0.7263 2.3318 H 1 <0> 0.0466 15 H6 -2.9244 -0.9473 1.2361 H 1 <0> 0.0514 16 H7 -1.2640 -1.1027 0.6140 H 1 <0> 0.0541 17 H8 -2.6371 2.5954 1.8563 H 1 <0> 0.3816 18 O4 0.7426 3.4034 0.0778 O.co2 1 <0> -0.7941 19 O5 -3.8646 1.3075 -0.4348 O.co2 1 <0> -0.7809 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 18 1 10 6 7 1 11 6 8 1 12 6 10 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 19 1 18 10 17 1 @MOLECULE ZINC00901412 19 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-2,3-dimethyl-butanedioic acid @ATOM 1 C1 -1.4657 3.6025 2.5340 C.3 1 <0> -0.1219 2 C2 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1437 3 H1 0.2730 3.4864 1.2675 H 1 <0> 0.0722 4 C3 -1.4785 3.6083 0.0543 C.2 1 <0> 0.4718 5 O1 -1.9345 2.8212 -0.7409 O.co2 1 <0> -0.6235 6 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1150 7 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1287 8 C6 0.0000 1.0800 2.4877 C.2 1 <0> 0.4465 9 O2 0.8215 1.7810 3.0296 O.co2 1 <0> -0.6438 10 O3 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5354 11 H2 -2.4883 3.2252 2.5418 H 1 <0> 0.0343 12 H3 -0.9385 3.2414 3.4171 H 1 <0> 0.0547 13 H4 -1.4805 4.6924 2.5400 H 1 <0> 0.0495 14 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0413 15 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0426 16 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0900 17 H8 -2.5840 1.3588 2.0484 H 1 <0> 0.3497 18 O4 -1.6210 4.9273 -0.1496 O.co2 1 <0> -0.7956 19 O5 -0.2634 -0.1434 2.9732 O.co2 1 <0> -0.7749 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 18 1 10 6 7 1 11 6 8 1 12 6 10 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 19 1 18 10 17 1 @MOLECULE ZINC30729497 12 12 0 0 0 SMALL USER_CHARGES 3,4-dihydro-2H-pyrrole @ATOM 1 C1 -0.7923 1.6124 1.2377 C.3 1 <0> -0.1602 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1434 3 C3 -0.7971 1.6130 -1.1730 C.2 1 <0> 0.1266 4 N1 -1.9569 2.0006 -0.8203 N.2 1 <0> -0.5068 5 C4 -2.1974 1.8236 0.6163 C.3 1 <0> -0.0002 6 H1 -0.4143 2.5706 1.6237 H 1 <0> 0.0749 7 H2 -0.8610 0.8868 2.0615 H 1 <0> 0.0815 8 H3 1.0155 1.4761 0.0311 H 1 <0> 0.0872 9 H4 0.0118 -0.0137 0.0327 H 1 <0> 0.0908 10 H5 -0.4884 1.6889 -2.2261 H 1 <0> 0.1765 11 H6 -2.8233 0.9415 0.8168 H 1 <0> 0.0856 12 H7 -2.6652 2.7140 1.0616 H 1 <0> 0.0876 @BOND 1 1 5 1 2 1 2 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 2 9 3 10 1 10 4 5 1 11 5 11 1 12 5 12 1 @MOLECULE ZINC18217584 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0270 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> -0.0303 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4943 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.2060 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5630 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4305 7 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0519 8 C5 2.7000 3.4183 1.1763 C.3 1 <0> -0.0028 9 N3 3.1635 4.8122 1.1794 N.4 1 <0> -0.6379 10 H2 -0.8922 1.9965 0.0253 H 1 <0> 0.1810 11 H3 1.6529 -1.4057 -0.0218 H 1 <0> 0.2158 12 H4 2.2605 3.4145 -0.9326 H 1 <0> 0.0964 13 H5 0.8868 3.8690 0.1039 H 1 <0> 0.0968 14 H6 2.1821 3.2055 2.1116 H 1 <0> 0.1320 15 H7 3.5559 2.7510 1.0750 H 1 <0> 0.1402 16 H8 3.7948 4.9550 1.9534 H 1 <0> 0.4390 17 H9 3.6429 5.0092 0.3137 H 1 <0> 0.4357 18 H10 2.3712 5.4299 1.2732 H 1 <0> 0.4338 @BOND 1 1 5 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 11 1 9 5 6 1 10 7 8 1 11 7 12 1 12 7 13 1 13 8 9 1 14 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE ZINC03872640 25 24 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5-pentaol @ATOM 1 C1 1.3102 1.5483 2.4965 C.3 1 <0> -0.1837 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.0764 3 H1 2.1644 0.0287 1.2309 H 1 <0> 0.0970 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0525 5 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1000 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0529 7 H3 2.1405 0.0421 -1.2675 H 1 <0> 0.1009 8 C5 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0821 9 H4 1.1617 2.6605 -2.4934 H 1 <0> 0.1035 10 C6 2.0159 1.1408 -3.7590 C.3 1 <0> 0.0445 11 O1 1.3522 1.6587 -4.9138 O.3 1 <0> -0.5660 12 O2 -0.0349 0.9762 -2.4910 O.3 1 <0> -0.5296 13 O3 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5318 14 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5301 15 O5 3.3610 1.7129 1.2285 O.3 1 <0> -0.5415 16 H5 0.3206 1.0915 2.5035 H 1 <0> 0.0730 17 H6 1.8639 1.2293 3.3795 H 1 <0> 0.0645 18 H7 1.2094 2.6337 2.5033 H 1 <0> 0.0580 19 H8 3.0353 1.5249 -3.7230 H 1 <0> 0.0627 20 H9 2.0393 0.0523 -3.8110 H 1 <0> 0.0470 21 H10 1.7760 1.4220 -5.7501 H 1 <0> 0.3809 22 H11 -0.0218 0.0093 -2.4963 H 1 <0> 0.3687 23 H12 3.3240 2.6932 -1.2645 H 1 <0> 0.3746 24 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3724 25 H14 3.3479 2.6798 1.2338 H 1 <0> 0.3710 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 @MOLECULE ZINC03872641 25 24 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5-pentaol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1825 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0740 3 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1104 4 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0504 5 H2 -1.3519 3.4689 0.4410 H 1 <0> 0.1078 6 C4 -1.3536 3.6037 2.5911 C.3 1 <0> 0.0534 7 H3 -0.7512 3.2439 3.4253 H 1 <0> 0.1082 8 C5 -1.3743 5.1335 2.5995 C.3 1 <0> 0.0823 9 H4 -1.9766 5.4933 1.7653 H 1 <0> 0.1040 10 C6 -1.9783 5.6282 3.9153 C.3 1 <0> 0.0444 11 O1 -2.1052 7.0510 3.8761 O.3 1 <0> -0.5658 12 O2 -0.0399 5.6287 2.4720 O.3 1 <0> -0.5289 13 O3 -2.6880 3.1085 2.7186 O.3 1 <0> -0.5445 14 O4 0.5848 3.6043 1.1477 O.3 1 <0> -0.5302 15 O5 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5549 16 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0647 17 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0662 18 H7 -0.5399 1.4469 -0.8751 H 1 <0> 0.0667 19 H8 -2.9617 5.1794 4.0551 H 1 <0> 0.0623 20 H9 -1.3283 5.3440 4.7429 H 1 <0> 0.0476 21 H10 -2.4823 7.4345 4.6797 H 1 <0> 0.3811 22 H11 0.5535 5.3475 3.1818 H 1 <0> 0.3686 23 H12 -3.2813 3.3897 2.0087 H 1 <0> 0.3781 24 H13 1.1782 3.3230 1.8576 H 1 <0> 0.3675 25 H14 0.8805 1.4033 2.4835 H 1 <0> 0.3692 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 @MOLECULE ZINC00391838 14 14 0 0 0 SMALL USER_CHARGES 5-oxotetrahydrofuran-2-carboxylic acid @ATOM 1 C1 2.1566 0.7866 -0.7764 C.3 1 <0> -0.1292 2 C2 1.3347 -0.4961 -0.5197 C.3 1 <0> -0.1881 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4768 4 O1 -0.9088 -0.7131 0.3591 O.2 1 <0> -0.4817 5 O2 -0.0161 1.3364 0.0094 O.3 1 <0> -0.3200 6 C4 1.3482 1.8516 -0.0009 C.3 1 <0> 0.0368 7 H1 1.7258 1.9495 1.0169 H 1 <0> 0.0967 8 C5 1.4046 3.1778 -0.7143 C.2 1 <0> 0.4711 9 O3 0.4102 3.6277 -1.2327 O.co2 1 <0> -0.6104 10 H2 3.1632 0.6907 -0.3693 H 1 <0> 0.0953 11 H3 2.1907 1.0194 -1.8407 H 1 <0> 0.0870 12 H4 1.8274 -1.1195 0.2264 H 1 <0> 0.1062 13 H5 1.1971 -1.0524 -1.4469 H 1 <0> 0.1078 14 O4 2.5595 3.8593 -0.7739 O.co2 1 <0> -0.7484 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 8 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC03872642 25 24 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5-pentaol @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1830 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0751 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1051 4 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0474 5 H2 -1.7457 1.1447 -1.2704 H 1 <0> 0.1196 6 C4 0.0310 1.2054 -2.4872 C.3 1 <0> 0.0517 7 H3 0.0473 0.1199 -2.5849 H 1 <0> 0.1088 8 C5 -0.6416 1.8181 -3.7173 C.3 1 <0> 0.0825 9 H4 -0.6580 2.9036 -3.6196 H 1 <0> 0.1110 10 C6 0.1420 1.4308 -4.9730 C.3 1 <0> 0.0447 11 O1 -0.4166 2.0966 -6.1074 O.3 1 <0> -0.5658 12 O2 -1.9803 1.3289 -3.8215 O.3 1 <0> -0.5426 13 O3 1.3696 1.6945 -2.3831 O.3 1 <0> -0.5301 14 O4 -0.8740 3.0150 -1.1655 O.3 1 <0> -0.5441 15 O5 1.3279 1.5804 -0.0021 O.3 1 <0> -0.5401 16 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.0653 17 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.0664 18 H7 -0.2017 1.2182 2.1499 H 1 <0> 0.0647 19 H8 1.1849 1.7255 -4.8558 H 1 <0> 0.0633 20 H9 0.0836 0.3523 -5.1196 H 1 <0> 0.0475 21 H10 0.0317 1.8972 -6.9407 H 1 <0> 0.3811 22 H11 -2.0420 0.3681 -3.9114 H 1 <0> 0.3723 23 H12 1.4314 2.6554 -2.2932 H 1 <0> 0.3685 24 H13 -0.0273 3.4806 -1.1284 H 1 <0> 0.3657 25 H14 1.3912 2.5454 0.0024 H 1 <0> 0.3650 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 @MOLECULE ZINC03872643 25 24 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5-pentaol @ATOM 1 C1 2.0285 0.9894 3.7328 C.3 1 <0> -0.1840 2 C2 1.2513 1.4372 2.4933 C.3 1 <0> 0.0772 3 H1 0.2968 0.9123 2.4537 H 1 <0> 0.1050 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0508 5 H2 3.0180 1.6389 1.2773 H 1 <0> 0.1137 6 C4 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0511 7 H3 1.1856 2.6471 0.0050 H 1 <0> 0.1146 8 C5 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0829 9 H4 2.1405 0.0421 -1.2675 H 1 <0> 0.1116 10 C6 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0446 11 O1 1.9039 1.0698 -3.6729 O.3 1 <0> -0.5656 12 O2 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5419 13 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5450 14 O4 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5430 15 O5 1.0180 2.8454 2.5603 O.3 1 <0> -0.5536 16 H5 2.9830 1.5143 3.7724 H 1 <0> 0.0591 17 H6 1.4498 1.2197 4.6273 H 1 <0> 0.0654 18 H7 2.2064 -0.0847 3.6817 H 1 <0> 0.0734 19 H8 0.2439 1.1907 -2.4488 H 1 <0> 0.0630 20 H9 1.2382 2.6642 -2.5400 H 1 <0> 0.0482 21 H10 1.4643 1.3154 -4.4984 H 1 <0> 0.3813 22 H11 3.3240 2.6932 -1.2645 H 1 <0> 0.3724 23 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3731 24 H13 1.4895 -0.8253 1.1328 H 1 <0> 0.3711 25 H14 1.8253 3.3765 2.5982 H 1 <0> 0.3746 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 @MOLECULE ZINC22060236 25 25 0 0 0 SMALL USER_CHARGES 2-(3-methoxy-4-sulfooxy-phenyl)acetic acid @ATOM 1 C1 -3.9291 -0.3802 3.5948 C.3 1 <0> 0.0263 2 O1 -4.5197 -0.8870 2.3963 O.3 1 <0> -0.3049 3 C2 -4.0148 -0.4314 1.2186 C.ar 1 <0> 0.1364 4 C3 -2.9739 0.4832 1.2169 C.ar 1 <0> -0.1916 5 C4 -2.4615 0.9450 0.0189 C.ar 1 <0> -0.0023 6 C5 -2.9891 0.5005 -1.1793 C.ar 1 <0> -0.1392 7 C6 -4.0238 -0.4163 -1.1847 C.ar 1 <0> -0.0827 8 C7 -4.5420 -0.8831 0.0126 C.ar 1 <0> 0.0697 9 O2 -5.5633 -1.7811 0.0091 O.3 1 <0> -0.7063 10 S1 -6.9463 -1.1458 0.0178 S.o2 1 <0> 2.7625 11 O3 -7.8764 -2.2004 0.2227 O.2 1 <0> -1.0695 12 O4 -6.8702 -0.0190 0.8802 O.2 1 <0> -1.0710 13 O5 -7.2023 -0.6058 -1.3819 O.3 1 <0> -1.1029 14 C8 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1279 15 C9 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4675 16 O6 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6264 17 O7 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7817 18 H1 -4.4281 -0.8276 4.4671 H 1 <0> 0.0926 19 H2 -4.0451 0.7132 3.6268 H 1 <0> 0.0541 20 H3 -2.8594 -0.6361 3.6131 H 1 <0> 0.0534 21 H4 -2.5632 0.8356 2.1515 H 1 <0> 0.1271 22 H5 -2.5890 0.8669 -2.1131 H 1 <0> 0.1248 23 H6 -4.4312 -0.7653 -2.1220 H 1 <0> 0.1390 24 H7 -1.4006 2.5761 -0.8755 H 1 <0> 0.0783 25 H8 -1.3921 2.5664 0.9207 H 1 <0> 0.0747 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 22 1 14 7 8 ar 15 7 23 1 16 8 9 1 17 9 10 1 18 10 11 2 19 10 12 2 20 10 13 1 21 14 15 1 22 14 24 1 23 14 25 1 24 15 16 2 25 15 17 1 @MOLECULE ZINC00105086 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0595 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1336 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0936 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0786 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1152 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0837 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1514 8 H1 -1.1268 -1.7623 0.4376 H 1 <0> 0.1045 9 C8 -1.8131 -0.9178 -1.4277 C.3 1 <0> 0.0431 10 H2 -1.0977 -1.4821 -2.0260 H 1 <0> 0.1039 11 C9 -3.1316 -1.6670 -1.3560 C.2 1 <0> 0.3739 12 O1 -3.4274 -2.5171 -2.1703 O.2 1 <0> -0.4206 13 C10 -4.0296 -1.3111 -0.2519 C.ar 1 <0> -0.2921 14 C11 -5.3619 -1.7535 -0.2412 C.ar 1 <0> 0.2237 15 C12 -6.1842 -1.4137 0.8181 C.ar 1 <0> -0.2210 16 C13 -5.6917 -0.6381 1.8606 C.ar 1 <0> 0.2013 17 C14 -4.3762 -0.1928 1.8526 C.ar 1 <0> -0.2017 18 C15 -3.5370 -0.5193 0.8018 C.ar 1 <0> 0.2205 19 O2 -2.2590 -0.0726 0.7939 O.3 1 <0> -0.2866 20 O3 -6.5045 -0.3122 2.8969 O.3 1 <0> -0.4895 21 O4 -5.8394 -2.5081 -1.2619 O.3 1 <0> -0.4791 22 O5 -2.0165 0.3741 -2.0035 O.3 1 <0> -0.5259 23 O6 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4855 24 O7 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4874 25 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1397 26 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1380 27 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1364 28 H6 -7.2100 -1.7512 0.8346 H 1 <0> 0.1468 29 H7 -4.0071 0.4105 2.6688 H 1 <0> 0.1499 30 H8 -6.4900 -0.9498 3.6238 H 1 <0> 0.4033 31 H9 -5.7310 -3.4601 -1.1314 H 1 <0> 0.4036 32 H10 -2.3447 0.3523 -2.9128 H 1 <0> 0.3905 33 H11 3.9367 -0.8389 0.8430 H 1 <0> 0.3888 34 H12 3.8938 2.3101 0.8602 H 1 <0> 0.3903 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 36 24 34 1 @MOLECULE ZINC04095906 17 17 0 0 0 SMALL USER_CHARGES 4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one @ATOM 1 C1 2.6712 4.5420 1.1893 C.3 1 <0> -0.2241 2 C2 2.5318 3.7466 -0.1283 C.3 1 <0> 0.0836 3 H1 3.3128 2.9906 -0.2093 H 1 <0> 0.0938 4 C3 1.1449 3.0852 0.0077 C.3 1 <0> 0.0893 5 H2 0.4961 3.4055 -0.8075 H 1 <0> 0.1352 6 O1 0.6021 3.5287 1.2837 O.3 1 <0> -0.3343 7 C4 1.6035 3.9381 2.0833 C.2 1 <0> 0.4847 8 O2 1.6449 3.8435 3.2871 O.2 1 <0> -0.4384 9 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0636 10 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5608 11 O4 2.5638 4.6257 -1.2545 O.3 1 <0> -0.5485 12 H3 3.6611 4.3970 1.6222 H 1 <0> 0.1169 13 H4 2.4765 5.6011 1.0207 H 1 <0> 0.1289 14 H5 1.8401 1.2428 0.8812 H 1 <0> 0.0553 15 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.0745 16 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3878 17 H8 3.4141 5.0673 -1.3847 H 1 <0> 0.3928 @BOND 1 1 7 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 1 12 7 8 2 13 9 10 1 14 9 14 1 15 9 15 1 16 10 16 1 17 11 17 1 @MOLECULE ZINC28631806 55 54 0 0 0 SMALL USER_CHARGES (5Z,8R,9E,11Z,13E,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid @ATOM 1 C1 2.4144 1.3272 -4.8925 C.3 1 <0> -0.1547 2 C2 1.4647 1.7787 -3.7812 C.3 1 <0> -0.1264 3 C3 1.9800 1.2717 -2.4327 C.3 1 <0> -0.1212 4 C4 1.0304 1.7232 -1.3213 C.3 1 <0> -0.1181 5 C5 1.5457 1.2161 0.0271 C.3 1 <0> -0.1052 6 C6 0.5960 1.6676 1.1385 C.3 1 <0> 0.1453 7 H1 -0.4463 1.3924 0.9196 H 1 <0> 0.0611 8 C7 1.0347 1.0667 2.4490 C.2 1 <0> -0.1895 9 C8 1.2726 1.8550 3.4972 C.2 1 <0> -0.1232 10 C9 1.6989 1.2709 4.7710 C.2 1 <0> -0.1269 11 C10 1.9397 2.0686 5.8318 C.2 1 <0> -0.1118 12 C11 1.7747 3.5189 5.7099 C.2 1 <0> -0.1272 13 C12 2.0126 4.3072 6.7581 C.2 1 <0> -0.1275 14 C13 1.8428 5.7993 6.6327 C.3 1 <0> 0.1525 15 H2 1.5787 6.0703 5.5998 H 1 <0> 0.0548 16 C14 0.7867 6.2782 7.6308 C.3 1 <0> -0.1271 17 C15 0.5280 7.7480 7.4220 C.2 1 <0> -0.1874 18 C16 -0.6972 8.1800 7.2537 C.2 1 <0> -0.1315 19 C17 -1.8599 7.2389 7.4370 C.3 1 <0> -0.1067 20 C18 -2.8494 7.8396 8.4375 C.3 1 <0> -0.0923 21 C19 -4.0298 6.8842 8.6236 C.3 1 <0> -0.1584 22 C20 -5.0044 7.4759 9.6090 C.2 1 <0> 0.4573 23 O1 -4.7782 8.5514 10.1109 O.co2 1 <0> -0.6420 24 O2 -6.1239 6.8080 9.9291 O.co2 1 <0> -0.7789 25 O3 3.0871 6.4452 6.9093 O.3 1 <0> -0.5967 26 O4 0.6206 3.0931 1.2361 O.3 1 <0> -0.5938 27 H3 2.0439 1.6917 -5.8620 H 1 <0> 0.0529 28 H4 2.4640 0.2284 -4.9085 H 1 <0> 0.0529 29 H5 3.4181 1.7369 -4.7060 H 1 <0> 0.0534 30 H6 1.4151 2.8775 -3.7652 H 1 <0> 0.0616 31 H7 0.4610 1.3691 -3.9677 H 1 <0> 0.0604 32 H8 2.0295 0.1729 -2.4487 H 1 <0> 0.0595 33 H9 2.9837 1.6813 -2.2462 H 1 <0> 0.0610 34 H10 0.9809 2.8220 -1.3052 H 1 <0> 0.0708 35 H11 0.0266 1.3137 -1.5078 H 1 <0> 0.0591 36 H12 1.5952 0.1173 0.0110 H 1 <0> 0.0752 37 H13 2.5494 1.6257 0.2136 H 1 <0> 0.0710 38 H14 1.1586 -0.0225 2.5406 H 1 <0> 0.1170 39 H15 1.1488 2.9442 3.4056 H 1 <0> 0.1245 40 H16 1.8227 0.1817 4.8625 H 1 <0> 0.1182 41 H17 2.2600 1.6299 6.7884 H 1 <0> 0.1208 42 H18 1.4545 3.9575 4.7533 H 1 <0> 0.1197 43 H19 2.3329 3.8686 7.7147 H 1 <0> 0.1185 44 H20 -0.1460 5.7161 7.4756 H 1 <0> 0.0892 45 H21 1.1489 6.1117 8.6560 H 1 <0> 0.0776 46 H22 1.3680 8.4581 7.4109 H 1 <0> 0.1072 47 H23 -0.8774 9.2297 6.9786 H 1 <0> 0.1107 48 H24 -2.3630 7.0852 6.4710 H 1 <0> 0.0669 49 H25 -1.4941 6.2738 7.8175 H 1 <0> 0.0722 50 H26 -2.3462 7.9933 9.4035 H 1 <0> 0.0606 51 H27 -3.2152 8.8047 8.0570 H 1 <0> 0.0607 52 H28 -4.5329 6.7305 7.6575 H 1 <0> 0.0624 53 H29 -3.6640 5.9191 9.0041 H 1 <0> 0.0619 54 H30 3.1589 7.5420 6.8665 H 1 <0> 0.4045 55 H31 -0.0029 3.6040 1.9846 H 1 <0> 0.4054 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 2 21 8 38 1 22 9 10 1 23 9 39 1 24 10 11 2 25 10 40 1 26 11 12 1 27 11 41 1 28 12 13 2 29 12 42 1 30 13 14 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 25 1 35 16 17 1 36 16 44 1 37 16 45 1 38 17 18 2 39 17 46 1 40 18 19 1 41 18 47 1 42 19 20 1 43 19 48 1 44 19 49 1 45 20 21 1 46 20 50 1 47 20 51 1 48 21 22 1 49 21 52 1 50 21 53 1 51 22 23 2 52 22 24 1 53 25 54 1 54 26 55 1 @MOLECULE ZINC00154475 20 20 0 0 0 SMALL USER_CHARGES 2-amino-2-phenyl-acetic acid @ATOM 1 C1 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1053 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1118 3 C3 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0826 4 C4 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1109 5 C5 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1211 6 C6 2.3961 0.0285 -0.0212 C.ar 1 <0> -0.1116 7 C7 1.1505 3.5924 0.0099 C.3 1 <0> 0.0287 8 H1 0.1767 3.9443 -0.3307 H 1 <0> 0.1450 9 C8 1.4035 4.0909 1.4094 C.2 1 <0> 0.4621 10 O1 2.5045 4.4769 1.7234 O.co2 1 <0> -0.6130 11 H2 1.2231 -1.7588 -0.0196 H 1 <0> 0.1295 12 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1319 13 H4 -0.9592 1.9054 0.0170 H 1 <0> 0.1333 14 H5 3.3052 1.9634 -0.0192 H 1 <0> 0.1207 15 H6 3.3386 -0.4987 -0.0327 H 1 <0> 0.1302 16 H7 2.1615 5.1074 -0.9497 H 1 <0> 0.4359 17 H8 3.1093 3.7882 -0.5929 H 1 <0> 0.4329 18 O2 0.4057 4.1061 2.3071 O.co2 1 <0> -0.6954 19 N1 2.1892 4.0899 -0.9093 N.4 1 <0> -0.6239 20 H9 2.0175 3.7125 -1.8486 H 1 <0> 0.4253 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 2 17 9 18 1 18 16 19 1 19 17 19 1 20 19 20 1 @MOLECULE ZINC01532627 35 37 0 0 0 SMALL USER_CHARGES [5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 5.1221 2.5315 0.6894 C.2 1 <0> 0.2457 2 N1 6.3319 2.2148 1.0523 N.2 1 <0> -0.4358 3 C2 6.3014 1.7127 2.3086 C.2 1 <0> -0.1185 4 C3 4.9783 1.7345 2.7326 C.2 1 <0> 0.2640 5 N2 4.2528 2.2460 1.7009 N.pl3 1 <0> -0.4388 6 C4 2.8033 2.4574 1.6827 C.3 1 <0> 0.2935 7 H1 2.4609 2.7627 2.6714 H 1 <0> 0.1121 8 C5 2.0897 1.1591 1.2588 C.3 1 <0> -0.1905 9 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0755 10 H2 1.8286 1.2970 -0.9096 H 1 <0> 0.0846 11 C7 1.1863 3.1005 0.1547 C.3 1 <0> 0.0900 12 H3 0.3784 3.3652 0.8369 H 1 <0> 0.0955 13 O1 2.4656 3.4659 0.7156 O.3 1 <0> -0.3399 14 C8 0.9844 3.7686 -1.2068 C.3 1 <0> 0.1399 15 O2 0.7792 5.1709 -1.0235 O.3 1 <0> -0.7530 16 P1 0.5328 6.1883 -2.2468 P.3 1 <0> 2.1319 17 O3 1.6414 6.0674 -3.2199 O.2 1 <0> -1.1634 18 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5428 19 N3 4.6785 1.2801 3.9911 N.2 1 <0> -0.5188 20 H4 7.6081 0.4419 5.0939 H 1 <0> 0.4214 21 C9 5.6595 0.8195 4.8107 C.2 1 <0> 0.5755 22 N4 6.9243 0.7847 4.4498 N.am 1 <0> -0.6414 23 C10 7.3157 1.1999 3.2349 C.2 1 <0> 0.5868 24 O5 8.4929 1.1637 2.9130 O.2 1 <0> -0.5097 25 N5 5.3188 0.3746 6.0599 N.pl3 1 <0> -0.7466 26 H5 4.8489 2.9551 -0.2657 H 1 <0> 0.2310 27 H6 1.4178 0.8183 2.0466 H 1 <0> 0.1018 28 H7 2.8180 0.3852 1.0160 H 1 <0> 0.0857 29 H8 1.8679 3.6084 -1.8248 H 1 <0> 0.0453 30 H9 0.1135 3.3352 -1.6986 H 1 <0> 0.0606 31 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.3760 32 H11 4.8887 1.1177 6.5726 H 1 <0> 0.3818 33 H12 6.0044 0.0420 6.6600 H 1 <0> 0.3786 34 O6 -0.8591 5.8290 -2.9716 O.3 1 <0> -1.1997 35 O7 0.4726 7.6965 -1.6866 O.3 1 <0> -1.1784 @BOND 1 1 26 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 23 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 27 1 15 8 28 1 16 9 10 1 17 9 11 1 18 9 18 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 29 1 24 14 30 1 25 15 16 1 26 16 17 2 27 16 34 1 28 16 35 1 29 18 31 1 30 19 21 2 31 20 22 1 32 21 22 1 33 21 25 1 34 22 23 am 35 23 24 2 36 25 33 1 37 25 32 1 @MOLECULE ZINC00114134 17 16 0 0 0 SMALL USER_CHARGES 2-acetylaminopropanoic acid @ATOM 1 C1 0.5222 3.6385 -1.2327 C.3 1 <0> -0.1367 2 C2 1.2350 3.0943 0.0069 C.3 1 <0> 0.0916 3 H1 0.7441 3.4725 0.9036 H 1 <0> 0.0880 4 C3 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4633 5 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6363 6 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.7008 7 C4 2.9686 4.7362 0.4925 C.2 1 <0> 0.5011 8 O2 2.1115 5.4630 0.9485 O.2 1 <0> -0.5669 9 C5 4.4078 5.1831 0.4811 C.3 1 <0> -0.1698 10 H2 0.5644 4.7277 -1.2273 H 1 <0> 0.0473 11 H3 1.0130 3.2604 -2.1295 H 1 <0> 0.0475 12 H4 -0.5188 3.3153 -1.2245 H 1 <0> 0.0709 13 H5 3.3195 2.9474 -0.3688 H 1 <0> 0.4047 14 H6 4.6171 5.7106 -0.4495 H 1 <0> 0.0873 15 H7 4.5880 5.8492 1.3248 H 1 <0> 0.0868 16 H8 5.0592 4.3127 0.5598 H 1 <0> 0.0779 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7559 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 17 1 10 6 7 am 11 6 13 1 12 7 8 2 13 7 9 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE ZINC03875364 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0029 1.5259 0.0192 C.3 1 <0> -0.1496 2 C2 0.0189 -0.0039 0.0113 C.3 1 <0> -0.0475 3 C3 -1.4159 -0.5356 0.0299 C.3 1 <0> -0.1093 4 C4 -1.3917 -2.0656 0.0163 C.3 1 <0> -0.1538 5 C5 -0.6439 -2.5750 1.2500 C.3 1 <0> 0.1048 6 H1 -1.1509 -2.2290 2.1507 H 1 <0> 0.0514 7 C6 0.7896 -2.0408 1.2346 C.3 1 <0> -0.1107 8 C7 0.7649 -0.5109 1.2478 C.3 1 <0> -0.0719 9 H2 0.2551 -0.1654 2.1472 H 1 <0> 0.0705 10 C8 2.1980 0.0246 1.2337 C.3 1 <0> -0.1151 11 C9 2.9125 -0.4598 -0.0295 C.3 1 <0> -0.1166 12 C10 2.1671 0.0502 -1.2638 C.3 1 <0> -0.0746 13 H3 2.1452 1.1399 -1.2564 H 1 <0> 0.0850 14 C11 0.7320 -0.4981 -1.2480 C.3 1 <0> -0.0731 15 H4 0.7710 -1.5872 -1.2264 H 1 <0> 0.0749 16 C12 -0.0453 -0.0718 -2.4886 C.3 1 <0> -0.1199 17 C13 0.6939 -0.4716 -3.7769 C.3 1 <0> -0.0973 18 C14 2.0671 0.1673 -3.7259 C.3 1 <0> -0.1241 19 C15 2.8461 -0.4405 -2.5295 C.3 1 <0> -0.0786 20 H5 2.8163 -1.5288 -2.5819 H 1 <0> 0.0798 21 C16 4.2636 0.0930 -2.7725 C.3 1 <0> -0.1110 22 C17 4.4120 -0.0355 -4.3132 C.3 1 <0> -0.1800 23 C18 2.9760 -0.0803 -4.8930 C.2 1 <0> 0.3772 24 O1 2.6530 -0.2367 -6.0461 O.2 1 <0> -0.4381 25 C19 1.9251 1.6731 -3.4953 C.3 1 <0> -0.1434 26 O2 -0.6199 -4.0038 1.2360 O.3 1 <0> -0.5697 27 H6 1.0194 1.9039 0.0067 H 1 <0> 0.0630 28 H7 -0.5342 1.8863 -0.8617 H 1 <0> 0.0575 29 H8 -0.5093 1.8775 0.9181 H 1 <0> 0.0538 30 H9 -1.9207 -0.1880 0.9313 H 1 <0> 0.0625 31 H10 -1.9495 -0.1726 -0.8486 H 1 <0> 0.0695 32 H11 -2.4134 -2.4452 0.0283 H 1 <0> 0.0617 33 H12 -0.8857 -2.4129 -0.8845 H 1 <0> 0.0741 34 H13 1.3217 -2.4031 2.1142 H 1 <0> 0.0667 35 H14 1.2971 -2.3881 0.3346 H 1 <0> 0.0768 36 H15 2.1786 1.1144 1.2447 H 1 <0> 0.0677 37 H16 2.7298 -0.3379 2.1134 H 1 <0> 0.0626 38 H17 3.9336 -0.0784 -0.0383 H 1 <0> 0.0637 39 H18 2.9315 -1.5495 -0.0410 H 1 <0> 0.0651 40 H19 -1.0253 -0.5487 -2.4770 H 1 <0> 0.0659 41 H20 -0.1760 1.0102 -2.4734 H 1 <0> 0.0704 42 H21 0.7912 -1.5561 -3.8273 H 1 <0> 0.0647 43 H22 0.1473 -0.1066 -4.6465 H 1 <0> 0.0693 44 H23 4.3438 1.1346 -2.4614 H 1 <0> 0.0780 45 H24 5.0022 -0.5232 -2.2598 H 1 <0> 0.0775 46 H25 4.9746 0.8115 -4.7059 H 1 <0> 0.0983 47 H26 4.9176 -0.9682 -4.5631 H 1 <0> 0.0926 48 H27 1.3281 1.8490 -2.6005 H 1 <0> 0.0821 49 H28 2.9128 2.1156 -3.3658 H 1 <0> 0.0626 50 H29 1.4334 2.1276 -4.3554 H 1 <0> 0.0571 51 H30 -1.4964 -4.4120 1.2449 H 1 <0> 0.3773 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 7 1 16 5 26 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 19 1 41 18 25 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 2 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 @MOLECULE ZINC01529505 24 23 0 0 0 SMALL USER_CHARGES N-(4-aminobutyl)acetamide @ATOM 1 C1 -3.3305 7.5161 -4.6571 C.3 1 <0> -0.1755 2 C2 -2.5264 6.9805 -3.5006 C.2 1 <0> 0.5123 3 O1 -2.0029 7.7466 -2.7196 O.2 1 <0> -0.5397 4 N1 -2.3889 5.6501 -3.3342 N.am 1 <0> -0.7393 5 C3 -1.6071 5.1295 -2.2099 C.3 1 <0> 0.1158 6 C4 -1.6095 3.6001 -2.2519 C.3 1 <0> -0.1310 7 C5 -0.7931 3.0563 -1.0777 C.3 1 <0> -0.1509 8 C6 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0036 9 H1 -4.3712 7.6305 -4.3539 H 1 <0> 0.0978 10 H2 -2.9316 8.4843 -4.9596 H 1 <0> 0.0981 11 H3 -3.2703 6.8207 -5.4944 H 1 <0> 0.0817 12 H4 -2.8076 5.0374 -3.9588 H 1 <0> 0.4034 13 H5 -2.0489 5.4679 -1.2726 H 1 <0> 0.0703 14 H6 -0.5821 5.4933 -2.2807 H 1 <0> 0.0705 15 H7 -1.1678 3.2617 -3.1892 H 1 <0> 0.0825 16 H8 -2.6346 3.2362 -2.1811 H 1 <0> 0.0824 17 H9 -1.2348 3.3947 -0.1405 H 1 <0> 0.0920 18 H10 0.2319 3.4201 -1.1486 H 1 <0> 0.0924 19 H11 -0.3538 1.1885 -2.0571 H 1 <0> 0.1356 20 H12 -1.8205 1.1631 -1.0490 H 1 <0> 0.1327 21 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.4414 22 H14 0.9253 1.3792 0.0006 H 1 <0> 0.4381 23 N2 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6475 24 H15 -0.4761 1.3157 0.8986 H 1 <0> 0.4404 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 12 1 9 5 6 1 10 5 13 1 11 5 14 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 8 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 23 1 21 21 23 1 22 22 23 1 23 23 24 1 @MOLECULE ZINC01529507 13 12 0 0 0 SMALL USER_CHARGES 2-(iminomethylamino)acetic acid @ATOM 1 C1 -1.0169 3.5418 0.0309 C.3 1 <0> 0.0169 2 C2 -1.2286 5.0339 0.0409 C.2 1 <0> 0.4580 3 O1 -0.2775 5.7791 0.0358 O.co2 1 <0> -0.6184 4 N1 0.4192 3.2525 0.0156 N.pl3 1 <0> -0.6281 5 C3 0.8563 1.9541 0.0044 C.cat 1 <0> 0.4918 6 H1 -1.4830 3.1147 -0.8571 H 1 <0> 0.1038 7 H2 -1.4660 3.1051 0.9228 H 1 <0> 0.1038 8 H3 1.0606 3.9803 0.0134 H 1 <0> 0.4454 9 H4 1.9150 1.7408 -0.0068 H 1 <0> 0.2359 10 H5 0.2124 0.0317 0.0002 H 1 <0> 0.4513 11 O2 -2.4738 5.5349 0.0555 O.co2 1 <0> -0.7220 12 N2 -0.0628 1.0139 0.0082 N.pl3 1 <0> -0.7786 13 H6 -1.0574 1.2684 0.0191 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 11 1 7 4 5 1 8 4 8 1 9 5 9 1 10 5 12 2 11 10 12 1 12 12 13 1 @MOLECULE ZINC01529511 28 27 0 0 0 SMALL USER_CHARGES 2-amino-6-methylamino-hexanoic acid @ATOM 1 C1 -0.6791 1.5479 3.6874 C.3 1 <0> -0.0437 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0073 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1529 4 C4 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1298 5 C5 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1275 6 C6 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.0187 7 H1 -0.8691 2.6910 -3.6795 H 1 <0> 0.1405 8 C7 -0.0047 1.2246 -4.9667 C.2 1 <0> 0.4485 9 O1 -0.3427 0.2644 -5.6176 O.co2 1 <0> -0.6102 10 H2 -0.1327 1.1736 4.5531 H 1 <0> 0.1270 11 H3 -0.6935 2.6376 3.7102 H 1 <0> 0.1232 12 H4 -1.7014 1.1704 3.7119 H 1 <0> 0.1222 13 H5 -0.7436 2.6691 1.2728 H 1 <0> 0.1322 14 H6 -1.7514 1.2020 1.2746 H 1 <0> 0.1294 15 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0919 16 H8 1.0099 1.4631 0.0003 H 1 <0> 0.0966 17 H9 -1.7753 1.2154 -1.2238 H 1 <0> 0.0663 18 H10 -0.7675 2.6825 -1.2255 H 1 <0> 0.0881 19 H11 0.9860 1.4765 -2.4981 H 1 <0> 0.1162 20 H12 -0.0218 0.0093 -2.4963 H 1 <0> 0.0875 21 H13 -2.0560 -0.0038 -3.8294 H 1 <0> 0.4354 22 H14 -2.6746 1.2954 -2.9956 H 1 <0> 0.4149 23 N1 -0.0095 1.0865 2.4566 N.4 1 <0> -0.5210 24 H15 0.0043 0.0599 2.4431 H 1 <0> 0.4354 25 H16 0.9536 1.4420 2.4415 H 1 <0> 0.4372 26 O2 1.0583 1.9516 -5.3452 O.co2 1 <0> -0.6960 27 N2 -2.1232 1.0123 -3.8039 N.4 1 <0> -0.6276 28 H17 -2.5894 1.3388 -4.6585 H 1 <0> 0.4424 @BOND 1 1 10 1 2 1 11 1 3 1 12 1 4 1 23 1 5 2 3 1 6 2 13 1 7 2 14 1 8 2 23 1 9 3 4 1 10 3 15 1 11 3 16 1 12 4 5 1 13 4 17 1 14 4 18 1 15 5 6 1 16 5 19 1 17 5 20 1 18 6 7 1 19 6 8 1 20 6 27 1 21 8 9 2 22 8 26 1 23 21 27 1 24 22 27 1 25 23 24 1 26 23 25 1 27 27 28 1 @MOLECULE ZINC04097291 13 13 0 0 0 SMALL USER_CHARGES nitrosobenzene @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0485 2 C2 -1.2260 1.7469 0.0174 C.ar 1 <0> -0.1433 3 C3 -1.2578 3.1173 0.0308 C.ar 1 <0> -0.0522 4 C4 -0.0501 3.8444 0.0232 C.ar 1 <0> -0.1156 5 C5 1.1768 3.1504 0.0077 C.ar 1 <0> -0.0174 6 C6 1.1822 1.7796 0.0003 C.ar 1 <0> -0.1458 7 N1 -0.0683 5.1816 0.0301 N.2 1 <0> -0.3574 8 O1 -1.1312 5.7761 0.0434 O.2 1 <0> 0.1739 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1380 10 H2 -2.1498 1.1875 0.0184 H 1 <0> 0.1391 11 H3 -2.2041 3.6377 0.0427 H 1 <0> 0.1519 12 H4 2.1086 3.6964 0.0014 H 1 <0> 0.1372 13 H5 2.1208 1.2456 -0.0119 H 1 <0> 0.1401 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 12 1 12 6 13 1 13 7 8 2 @MOLECULE ZINC04097200 27 27 0 0 0 SMALL USER_CHARGES (5S,6R)-5,6-dihydroxy-4-isopropyl-cyclohexa-1,3-diene-1-carboxylic acid @ATOM 1 C1 1.4043 6.0728 1.1786 C.3 1 <0> -0.1462 2 C2 0.2588 5.8857 0.1818 C.3 1 <0> -0.0508 3 C3 0.5660 6.6627 -1.0999 C.3 1 <0> -0.1390 4 C4 0.1090 4.4215 -0.1421 C.2 1 <0> -0.1282 5 C5 -1.0402 3.8004 0.1204 C.2 1 <0> -0.0904 6 C6 -1.1824 2.3741 -0.1703 C.2 1 <0> -0.1157 7 C7 -0.0795 1.6155 -0.3616 C.2 1 <0> -0.1470 8 C8 1.2893 2.2341 -0.2423 C.3 1 <0> 0.1233 9 H1 1.5966 2.2339 0.8035 H 1 <0> 0.0561 10 C9 1.2593 3.6713 -0.7596 C.3 1 <0> 0.1624 11 H2 2.1946 4.1678 -0.5012 H 1 <0> 0.0597 12 O1 1.1057 3.6601 -2.1803 O.3 1 <0> -0.5529 13 O2 2.2226 1.4727 -1.0111 O.3 1 <0> -0.5644 14 C10 -0.2110 0.2401 -0.6799 C.2 1 <0> 0.4891 15 O3 -1.3119 -0.2334 -0.8885 O.co2 1 <0> -0.6328 16 H3 2.3309 5.7008 0.7414 H 1 <0> 0.0564 17 H4 1.5127 7.1318 1.4129 H 1 <0> 0.0553 18 H5 1.1855 5.5193 2.0917 H 1 <0> 0.0558 19 H6 -0.6678 6.2577 0.6190 H 1 <0> 0.0745 20 H7 1.4925 6.2907 -1.5371 H 1 <0> 0.0583 21 H8 -0.2501 6.5293 -1.8101 H 1 <0> 0.0562 22 H9 0.6743 7.7217 -0.8656 H 1 <0> 0.0498 23 H10 -1.8670 4.3513 0.5438 H 1 <0> 0.1176 24 H11 -2.1642 1.9279 -0.2278 H 1 <0> 0.1261 25 H12 1.8165 3.2018 -2.6491 H 1 <0> 0.3826 26 H13 2.4431 0.6143 -0.6243 H 1 <0> 0.3994 27 O4 0.8851 -0.5437 -0.7514 O.co2 1 <0> -0.7554 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 10 1 12 4 5 2 13 5 6 1 14 5 23 1 15 6 7 2 16 6 24 1 17 7 8 1 18 7 14 1 19 8 9 1 20 8 10 1 21 8 13 1 22 10 11 1 23 10 12 1 24 12 25 1 25 13 26 1 26 14 15 2 27 14 27 1 @MOLECULE ZINC05133329 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1301 2 C2 1.1698 2.0883 0.0021 C.ar 1 <0> -0.1041 3 C3 2.3773 1.4175 -0.0134 C.ar 1 <0> -0.1470 4 C4 2.3989 0.0304 -0.0210 C.ar 1 <0> 0.1027 5 C5 1.2070 -0.6796 -0.0130 C.ar 1 <0> -0.1470 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1041 7 O1 3.5855 -0.6319 -0.0368 O.3 1 <0> -0.5005 8 H1 -0.9596 1.9047 0.0260 H 1 <0> 0.1260 9 H2 1.1525 3.1682 0.0080 H 1 <0> 0.1276 10 H3 3.3038 1.9724 -0.0200 H 1 <0> 0.1287 11 H4 1.2211 -1.7595 -0.0193 H 1 <0> 0.1287 12 H5 -0.9260 -0.5563 0.0082 H 1 <0> 0.1276 13 H6 3.9380 -0.8283 0.8420 H 1 <0> 0.3916 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE ZINC01529517 32 31 0 0 0 SMALL USER_CHARGES 10-hydroxydecanoic acid @ATOM 1 C1 4.2759 7.0594 -0.0009 C.3 1 <0> -0.1191 2 C2 4.2166 5.5306 -0.0085 C.3 1 <0> -0.1197 3 C3 2.7554 5.0768 0.0030 C.3 1 <0> -0.1197 4 C4 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0991 5 C5 1.2350 3.0943 0.0069 C.3 1 <0> -0.1583 6 C6 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4568 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6425 8 C7 5.7370 7.5131 -0.0124 C.3 1 <0> -0.1196 9 C8 5.7964 9.0420 -0.0047 C.3 1 <0> -0.1171 10 C9 7.2575 9.4957 -0.0162 C.3 1 <0> -0.1219 11 C10 7.3169 11.0245 -0.0086 C.3 1 <0> 0.0738 12 O2 8.6815 11.4483 -0.0194 O.3 1 <0> -0.5772 13 H1 3.7681 7.4471 -0.8840 H 1 <0> 0.0594 14 H2 3.7851 7.4376 0.8959 H 1 <0> 0.0594 15 H3 4.7244 5.1428 0.8746 H 1 <0> 0.0601 16 H4 4.7074 5.1524 -0.9053 H 1 <0> 0.0601 17 H5 2.2476 5.4646 -0.8801 H 1 <0> 0.0554 18 H6 2.2646 5.4550 0.8998 H 1 <0> 0.0554 19 H7 3.2039 3.1603 0.8785 H 1 <0> 0.0585 20 H8 3.1869 3.1698 -0.9014 H 1 <0> 0.0585 21 H9 0.7272 3.4820 -0.8762 H 1 <0> 0.0612 22 H10 0.7441 3.4725 0.9036 H 1 <0> 0.0612 23 H11 6.2449 7.1254 0.8707 H 1 <0> 0.0622 24 H12 6.2279 7.1350 -0.9091 H 1 <0> 0.0622 25 H13 5.2886 9.4297 -0.8878 H 1 <0> 0.0626 26 H14 5.3056 9.4201 0.8920 H 1 <0> 0.0626 27 H15 7.7653 9.1080 0.8669 H 1 <0> 0.0688 28 H16 7.7483 9.1175 -0.9130 H 1 <0> 0.0688 29 H17 6.8090 11.4123 -0.8917 H 1 <0> 0.0446 30 H18 6.8260 11.4027 0.8882 H 1 <0> 0.0446 31 H19 8.7952 12.4086 -0.0153 H 1 <0> 0.3781 32 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 2 18 6 32 1 19 8 9 1 20 8 23 1 21 8 24 1 22 9 10 1 23 9 25 1 24 9 26 1 25 10 11 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 30 1 31 12 31 1 @MOLECULE ZINC06920409 80 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5305 0.0916 1.3427 C.3 1 <0> -0.1188 2 C2 3.5317 -0.9369 1.8021 C.2 1 <0> -0.1325 3 C3 3.8706 -1.0022 3.0658 C.2 1 <0> -0.1698 4 C4 3.1654 -0.1397 4.0806 C.3 1 <0> -0.0862 5 C5 2.6069 -1.0215 5.1993 C.3 1 <0> -0.0767 6 C6 1.9017 -0.1591 6.2141 C.2 1 <0> -0.1270 7 C7 0.6065 0.0199 6.1347 C.2 1 <0> -0.1623 8 C8 -0.0988 0.8820 7.1498 C.3 1 <0> -0.0878 9 C9 -0.9319 1.9426 6.4273 C.3 1 <0> -0.0764 10 C10 -1.6372 2.8047 7.4424 C.2 1 <0> -0.1282 11 C11 -1.1010 3.9367 7.8260 C.2 1 <0> -0.1622 12 C12 -1.7234 4.7221 8.9514 C.3 1 <0> -0.0889 13 C13 -0.6640 5.0147 10.0159 C.3 1 <0> -0.0901 14 C14 -1.2864 5.8002 11.1414 C.2 1 <0> -0.1627 15 C15 -1.2194 5.3499 12.3698 C.2 1 <0> -0.1267 16 C16 -0.5126 4.0506 12.6585 C.3 1 <0> -0.1222 17 C17 -1.8490 6.1312 13.4941 C.3 1 <0> -0.0786 18 C18 -3.2565 5.5947 13.7623 C.3 1 <0> -0.0897 19 C19 -3.8861 6.3760 14.8867 C.2 1 <0> -0.1635 20 C20 -5.0196 7.0038 14.6936 C.2 1 <0> -0.1270 21 C21 -5.7347 7.6426 15.8562 C.3 1 <0> -0.1180 22 C22 -5.6084 7.0872 13.3089 C.3 1 <0> -0.0815 23 C23 -6.5860 5.9289 13.0999 C.3 1 <0> -0.0880 24 C24 -7.1748 6.0123 11.7152 C.2 1 <0> -0.1676 25 C25 -8.4749 5.9984 11.5543 C.2 1 <0> -0.1331 26 C26 -9.3792 5.8009 12.7435 C.3 1 <0> -0.1212 27 C27 -9.0660 6.1799 10.1800 C.3 1 <0> -0.1186 28 C28 -2.9593 2.3646 8.0162 C.3 1 <0> -0.1193 29 C29 2.6866 0.4976 7.3204 C.3 1 <0> -0.1208 30 C30 4.1429 -1.8901 0.8077 C.3 1 <0> -0.1189 31 H1 2.8635 1.0840 1.6466 H 1 <0> 0.0651 32 H2 2.4436 0.0543 0.2568 H 1 <0> 0.0599 33 H3 1.5603 -0.1196 1.7923 H 1 <0> 0.0658 34 H4 4.6554 -1.6742 3.3803 H 1 <0> 0.1076 35 H5 3.8707 0.5772 4.5009 H 1 <0> 0.0687 36 H6 2.3479 0.3953 3.5974 H 1 <0> 0.0710 37 H7 1.9017 -1.7385 4.7790 H 1 <0> 0.0668 38 H8 3.4244 -1.5566 5.6825 H 1 <0> 0.0682 39 H9 0.0440 -0.4505 5.3417 H 1 <0> 0.1070 40 H10 -0.7528 0.2611 7.7620 H 1 <0> 0.0692 41 H11 0.6387 1.3708 7.7864 H 1 <0> 0.0734 42 H12 -0.2779 2.5634 5.8150 H 1 <0> 0.0663 43 H13 -1.6694 1.4537 5.7907 H 1 <0> 0.0664 44 H14 -0.2128 4.3070 7.3356 H 1 <0> 0.1067 45 H15 -2.1183 5.6613 8.5641 H 1 <0> 0.0669 46 H16 -2.5333 4.1426 9.3945 H 1 <0> 0.0716 47 H17 -0.2691 4.0756 10.4033 H 1 <0> 0.0739 48 H18 0.1459 5.5943 9.5729 H 1 <0> 0.0687 49 H19 -1.7877 6.7343 10.9353 H 1 <0> 0.1064 50 H20 0.5541 4.2371 12.7825 H 1 <0> 0.0655 51 H21 -0.9140 3.6142 13.5731 H 1 <0> 0.0599 52 H22 -0.6668 3.3609 11.8286 H 1 <0> 0.0681 53 H23 -1.2426 6.0262 14.3937 H 1 <0> 0.0676 54 H24 -1.9081 7.1837 13.2167 H 1 <0> 0.0663 55 H25 -3.8630 5.6998 12.8627 H 1 <0> 0.0760 56 H26 -3.1974 4.5423 14.0398 H 1 <0> 0.0705 57 H27 -3.4029 6.4184 15.8516 H 1 <0> 0.1075 58 H28 -5.3943 8.6717 15.9711 H 1 <0> 0.0647 59 H29 -6.8088 7.6337 15.6714 H 1 <0> 0.0627 60 H30 -5.5181 7.0844 16.7671 H 1 <0> 0.0616 61 H31 -6.1369 8.0337 13.1952 H 1 <0> 0.0675 62 H32 -4.8094 7.0261 12.5701 H 1 <0> 0.0738 63 H33 -6.0575 4.9824 13.2136 H 1 <0> 0.0689 64 H34 -7.3850 5.9899 13.8388 H 1 <0> 0.0720 65 H35 -6.5251 6.0835 10.8554 H 1 <0> 0.1071 66 H36 -9.5418 6.7579 13.2393 H 1 <0> 0.0659 67 H37 -10.3353 5.3975 12.4099 H 1 <0> 0.0610 68 H38 -8.9146 5.1044 13.4416 H 1 <0> 0.0657 69 H39 -9.1795 5.2069 9.7020 H 1 <0> 0.0653 70 H40 -10.0413 6.6592 10.2645 H 1 <0> 0.0628 71 H41 -8.4048 6.8048 9.5797 H 1 <0> 0.0615 72 H42 -2.7908 1.8420 8.9578 H 1 <0> 0.0645 73 H43 -3.5876 3.2377 8.1926 H 1 <0> 0.0652 74 H44 -3.4559 1.6957 7.3133 H 1 <0> 0.0606 75 H45 2.9419 1.5165 7.0295 H 1 <0> 0.0656 76 H46 2.0853 0.5190 8.2293 H 1 <0> 0.0666 77 H47 3.6005 -0.0679 7.5027 H 1 <0> 0.0602 78 H48 3.7426 -1.6855 -0.1852 H 1 <0> 0.0612 79 H49 5.2250 -1.7597 0.7972 H 1 <0> 0.0642 80 H50 3.9032 -2.9147 1.0920 H 1 <0> 0.0650 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 30 1 7 3 4 1 8 3 34 1 9 4 5 1 10 4 35 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 2 16 6 29 1 17 7 8 1 18 7 39 1 19 8 9 1 20 8 40 1 21 8 41 1 22 9 10 1 23 9 42 1 24 9 43 1 25 10 11 2 26 10 28 1 27 11 12 1 28 11 44 1 29 12 13 1 30 12 45 1 31 12 46 1 32 13 14 1 33 13 47 1 34 13 48 1 35 14 15 2 36 14 49 1 37 15 16 1 38 15 17 1 39 16 50 1 40 16 51 1 41 16 52 1 42 17 18 1 43 17 53 1 44 17 54 1 45 18 19 1 46 18 55 1 47 18 56 1 48 19 20 2 49 19 57 1 50 20 21 1 51 20 22 1 52 21 58 1 53 21 59 1 54 21 60 1 55 22 23 1 56 22 61 1 57 22 62 1 58 23 24 1 59 23 63 1 60 23 64 1 61 24 25 2 62 24 65 1 63 25 26 1 64 25 27 1 65 26 66 1 66 26 67 1 67 26 68 1 68 27 69 1 69 27 70 1 70 27 71 1 71 28 72 1 72 28 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 30 80 1 @MOLECULE ZINC01564959 52 53 0 0 0 SMALL USER_CHARGES 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-nonan-1-one @ATOM 1 C1 -0.0555 4.2387 0.0248 C.ar 1 <0> -0.0536 2 C2 1.1545 3.5696 0.0097 C.ar 1 <0> -0.1704 3 C3 1.1866 2.1851 0.0025 C.ar 1 <0> 0.1829 4 C4 -0.0178 1.4600 0.0101 C.ar 1 <0> -0.2326 5 C5 -1.2415 2.1521 0.0196 C.ar 1 <0> 0.1714 6 C6 -1.2469 3.5369 0.0320 C.ar 1 <0> -0.1693 7 O1 -2.4115 1.4665 0.0218 O.3 1 <0> -0.4894 8 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3930 9 O2 1.0610 -0.5964 -0.0113 O.2 1 <0> -0.4386 10 C8 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.1466 11 C9 -0.9927 -2.2755 -0.0007 C.3 1 <0> -0.1160 12 C10 -2.3072 -3.0585 0.0077 C.3 1 <0> -0.1189 13 C11 -2.0072 -4.5588 -0.0033 C.3 1 <0> -0.1205 14 C12 -3.3217 -5.3417 0.0051 C.3 1 <0> -0.1202 15 C13 -3.0217 -6.8420 -0.0058 C.3 1 <0> -0.1205 16 C14 -4.3362 -7.6249 0.0025 C.3 1 <0> -0.1148 17 C15 -4.0363 -9.1252 -0.0084 C.3 1 <0> -0.0816 18 C16 -5.3310 -9.8964 -0.0002 C.ar 1 <0> -0.0721 19 C17 -5.9092 -10.2607 1.2016 C.ar 1 <0> -0.1100 20 C18 -7.0997 -10.9632 1.2145 C.ar 1 <0> -0.1271 21 C19 -7.7103 -11.3137 0.0211 C.ar 1 <0> 0.0737 22 C20 -7.1254 -10.9520 -1.1886 C.ar 1 <0> 0.0830 23 C21 -5.9349 -10.2429 -1.1945 C.ar 1 <0> -0.1289 24 O3 -7.7211 -11.2932 -2.3626 O.3 1 <0> -0.4884 25 O4 -8.8789 -12.0093 0.0320 O.3 1 <0> -0.4886 26 O5 2.3748 1.5316 -0.0115 O.3 1 <0> -0.4788 27 H1 -0.0701 5.3186 0.0308 H 1 <0> 0.1384 28 H2 2.0783 4.1290 0.0039 H 1 <0> 0.1391 29 H3 -2.1855 4.0709 0.0435 H 1 <0> 0.1392 30 H4 -2.7465 1.2632 0.9058 H 1 <0> 0.3985 31 H5 -1.8124 -0.5453 0.8330 H 1 <0> 0.0848 32 H6 -1.8762 -0.5150 -0.8728 H 1 <0> 0.1075 33 H7 -0.4261 -2.5263 -0.8975 H 1 <0> 0.0668 34 H8 -0.4091 -2.5358 0.8824 H 1 <0> 0.0661 35 H9 -2.8737 -2.8077 0.9045 H 1 <0> 0.0615 36 H10 -2.8907 -2.7982 -0.8754 H 1 <0> 0.0630 37 H11 -1.4407 -4.8095 -0.9000 H 1 <0> 0.0618 38 H12 -1.4237 -4.8190 0.8798 H 1 <0> 0.0615 39 H13 -3.8882 -5.0910 0.9019 H 1 <0> 0.0612 40 H14 -3.9052 -5.0814 -0.8780 H 1 <0> 0.0614 41 H15 -2.4552 -7.0927 -0.9026 H 1 <0> 0.0624 42 H16 -2.4382 -7.1023 0.8772 H 1 <0> 0.0625 43 H17 -4.9028 -7.3742 0.8993 H 1 <0> 0.0641 44 H18 -4.9198 -7.3646 -0.8806 H 1 <0> 0.0639 45 H19 -3.4697 -9.3759 -0.9052 H 1 <0> 0.0740 46 H20 -3.4527 -9.3855 0.8747 H 1 <0> 0.0754 47 H21 -5.4320 -9.9920 2.1325 H 1 <0> 0.1300 48 H22 -7.5516 -11.2427 2.1548 H 1 <0> 0.1336 49 H23 -5.4787 -9.9612 -2.1320 H 1 <0> 0.1325 50 H24 -7.4413 -12.1509 -2.7109 H 1 <0> 0.3876 51 H25 -8.7651 -12.9695 0.0266 H 1 <0> 0.3869 52 H26 2.7113 1.3463 -0.8989 H 1 <0> 0.3990 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 30 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 31 1 18 10 32 1 19 11 12 1 20 11 33 1 21 11 34 1 22 12 13 1 23 12 35 1 24 12 36 1 25 13 14 1 26 13 37 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 17 1 35 16 43 1 36 16 44 1 37 17 18 1 38 17 45 1 39 17 46 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 19 47 1 44 20 21 ar 45 20 48 1 46 21 22 ar 47 21 25 1 48 22 23 ar 49 22 24 1 50 23 49 1 51 24 50 1 52 25 51 1 53 26 52 1 @MOLECULE ZINC04095899 19 18 0 0 0 SMALL USER_CHARGES (Z)-2-isopropylbut-2-enedioic acid @ATOM 1 C1 1.0165 -0.2500 -1.2496 C.3 1 <0> -0.1323 2 C2 0.1983 0.0945 -0.0035 C.3 1 <0> -0.0491 3 C3 0.9811 -0.3082 1.2479 C.3 1 <0> -0.1332 4 C4 -0.0700 1.5771 0.0272 C.2 1 <0> -0.1211 5 C5 -1.3338 2.0312 0.0143 C.2 1 <0> -0.1981 6 C6 -1.5964 3.4796 -0.0901 C.2 1 <0> 0.4766 7 O1 -0.6766 4.2521 -0.2688 O.co2 1 <0> -0.5915 8 C7 1.0561 2.5301 0.0653 C.2 1 <0> 0.5357 9 O2 1.7057 2.7430 -0.9385 O.co2 1 <0> -0.6563 10 H1 1.9630 0.2900 -1.2236 H 1 <0> 0.0671 11 H2 1.2106 -1.3224 -1.2718 H 1 <0> 0.0369 12 H3 0.4589 0.0368 -2.1412 H 1 <0> 0.0493 13 H4 -0.7481 -0.4456 -0.0295 H 1 <0> 0.0573 14 H5 1.9276 0.2319 1.2739 H 1 <0> 0.0597 15 H6 0.3982 -0.0627 2.1357 H 1 <0> 0.0509 16 H7 1.1752 -1.3805 1.2257 H 1 <0> 0.0390 17 H8 -2.1580 1.3363 0.0802 H 1 <0> 0.0856 18 O3 -2.8568 3.9449 0.0129 O.co2 1 <0> -0.8067 19 O4 1.3636 3.1640 1.2139 O.co2 1 <0> -0.7699 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 8 1 13 5 6 1 14 5 17 1 15 6 7 2 16 6 18 1 17 8 9 2 18 8 19 1 @MOLECULE ZINC01529520 23 22 0 0 0 SMALL USER_CHARGES 3,4,5,6-tetrahydroxyhexanoic acid @ATOM 1 C1 0.6195 -0.5852 -3.7518 C.3 1 <0> -0.1853 2 C2 -0.0218 0.0093 -2.4963 C.3 1 <0> 0.1040 3 H1 0.0400 1.0968 -2.5370 H 1 <0> 0.1103 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0431 5 H2 1.7408 -0.1202 -1.2645 H 1 <0> 0.1051 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0851 7 H3 -1.0205 -0.3814 0.0098 H 1 <0> 0.1111 8 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0452 9 O1 0.0101 -0.1492 2.4144 O.3 1 <0> -0.5656 10 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5393 11 O3 0.7376 -1.9263 -1.2646 O.3 1 <0> -0.5521 12 O4 -1.3928 -0.3877 -2.4281 O.3 1 <0> -0.5346 13 C6 -0.0287 0.0081 -4.9760 C.2 1 <0> 0.4587 14 O5 -0.9129 0.8229 -4.8567 O.co2 1 <0> -0.6245 15 H4 1.6853 -0.3569 -3.7582 H 1 <0> 0.0699 16 H5 0.4794 -1.6661 -3.7542 H 1 <0> 0.0711 17 H6 0.8346 -1.5958 1.1912 H 1 <0> 0.0616 18 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.0458 19 H8 0.4218 -0.4391 3.2399 H 1 <0> 0.3749 20 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3694 21 H10 -0.1404 -2.3316 -1.2584 H 1 <0> 0.3732 22 H11 -1.5236 -1.3450 -2.3893 H 1 <0> 0.3534 23 O6 0.3762 -0.3686 -6.1991 O.co2 1 <0> -0.7804 @BOND 1 1 2 1 2 1 13 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 1 15 8 17 1 16 8 18 1 17 9 19 1 18 10 20 1 19 11 21 1 20 12 22 1 21 13 14 2 22 13 23 1 @MOLECULE ZINC17146904 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0559 1.5228 -0.0078 C.3 1 <0> -0.1487 2 C2 -0.0391 -0.0070 -0.0190 C.3 1 <0> -0.1096 3 C3 0.6863 -0.4999 -1.2727 C.3 1 <0> -0.1105 4 S1 0.7063 -2.3138 -1.2860 S.3 1 <0> -0.0994 5 C4 1.5640 -2.7197 -2.7707 C.ar 1 <0> -0.0700 6 C5 2.0396 -1.7065 -3.5972 C.ar 1 <0> -0.1162 7 C6 2.7119 -2.0182 -4.7609 C.ar 1 <0> -0.0749 8 C7 2.9154 -3.3461 -5.1099 C.ar 1 <0> 0.0748 9 C8 2.4394 -4.3656 -4.2829 C.ar 1 <0> 0.1070 10 C9 1.7688 -4.0489 -3.1106 C.ar 1 <0> -0.0796 11 N1 2.7858 -5.5740 -4.8799 N.pl3 1 <0> -0.5852 12 C10 3.4522 -5.3043 -6.0349 C.2 1 <0> 0.6700 13 N2 3.5425 -3.9570 -6.1946 N.pl3 1 <0> -0.6089 14 H1 3.9697 -3.4998 -6.9358 H 1 <0> 0.4525 15 N3 3.9378 -6.2126 -6.8729 N.2 1 <0> -0.6416 16 C11 4.4774 -5.8296 -8.0340 C.2 1 <0> 0.6415 17 O1 4.6110 -4.6449 -8.2820 O.2 1 <0> -0.6196 18 O2 4.8742 -6.7561 -8.9320 O.3 1 <0> -0.3331 19 C12 5.4424 -6.2755 -10.1520 C.3 1 <0> 0.0466 20 H2 0.9677 1.8975 -0.0063 H 1 <0> 0.0579 21 H3 -0.5748 1.8870 -0.8945 H 1 <0> 0.0579 22 H4 -0.5727 1.8739 0.8854 H 1 <0> 0.0638 23 H5 0.4798 -0.3712 0.8677 H 1 <0> 0.0746 24 H6 -1.0627 -0.3817 -0.0205 H 1 <0> 0.0746 25 H7 0.1674 -0.1358 -2.1595 H 1 <0> 0.0909 26 H8 1.7099 -0.1253 -1.2712 H 1 <0> 0.0909 27 H9 1.8818 -0.6728 -3.3270 H 1 <0> 0.1383 28 H10 3.0795 -1.2293 -5.4003 H 1 <0> 0.1404 29 H11 1.4033 -4.8350 -2.4665 H 1 <0> 0.1434 30 H12 2.5863 -6.4572 -4.5321 H 1 <0> 0.4493 31 H13 4.7127 -5.6560 -10.6733 H 1 <0> 0.0588 32 H14 6.3302 -5.6830 -9.9307 H 1 <0> 0.0591 33 H15 5.7178 -7.1210 -10.7824 H 1 <0> 0.1048 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 27 1 16 7 8 ar 17 7 28 1 18 8 9 ar 19 8 13 1 20 9 10 ar 21 9 11 1 22 10 29 1 23 11 12 1 24 11 30 1 25 12 15 2 26 12 13 1 27 13 14 1 28 15 16 1 29 16 18 1 30 16 17 2 31 18 19 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE ZINC00003865 38 40 0 0 0 SMALL USER_CHARGES methyl 2-(2-chlorophenyl)-2-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-yl)acetate @ATOM 1 C1 -2.3322 7.9997 1.7638 C.3 1 <0> 0.0323 2 O1 -2.7435 6.7305 1.1909 O.3 1 <0> -0.3204 3 C2 -1.8026 5.7800 1.0764 C.2 1 <0> 0.4653 4 O2 -0.6726 6.0014 1.4428 O.2 1 <0> -0.4864 5 C3 -2.1555 4.4370 0.4910 C.3 1 <0> 0.0896 6 H1 -2.5214 4.5693 -0.5272 H 1 <0> 0.1841 7 C4 -3.2270 3.7893 1.3297 C.ar 1 <0> -0.1420 8 C5 -2.8800 2.8909 2.3213 C.ar 1 <0> -0.1147 9 C6 -3.8624 2.3004 3.0938 C.ar 1 <0> -0.0943 10 C7 -5.1932 2.5999 2.8683 C.ar 1 <0> -0.0698 11 C8 -5.5416 3.4939 1.8738 C.ar 1 <0> -0.0929 12 C9 -4.5583 4.0894 1.1036 C.ar 1 <0> 0.0027 13 Cl1 -4.9951 5.2130 -0.1455 Cl 1 <0> -0.0295 14 C10 0.1068 4.1822 -0.3354 C.3 1 <0> -0.0086 15 C11 1.4367 3.4878 0.0040 C.3 1 <0> -0.0565 16 C12 1.1938 2.0138 0.0015 C.2 1 <0> -0.1908 17 C13 -0.0168 1.3886 0.0097 C.2 1 <0> -0.1547 18 C14 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1520 19 C15 1.1833 -0.6649 -0.0107 C.2 1 <0> -0.1498 20 S1 2.3590 0.6810 -0.0142 S.3 1 <0> 0.1448 21 C16 -1.2946 2.2221 0.0325 C.3 1 <0> 0.0630 22 H2 -1.9554 7.8375 2.7736 H 1 <0> 0.0758 23 H3 -1.5463 8.4382 1.1488 H 1 <0> 0.0770 24 H4 -3.1861 8.6762 1.7989 H 1 <0> 0.1202 25 H5 -1.8409 2.6531 2.4950 H 1 <0> 0.1284 26 H6 -3.5906 1.6013 3.8709 H 1 <0> 0.1479 27 H7 -5.9606 2.1353 3.4697 H 1 <0> 0.1510 28 H8 -6.5812 3.7275 1.6975 H 1 <0> 0.1535 29 H9 0.1820 5.2459 -0.1096 H 1 <0> 0.1538 30 H10 -0.1167 4.0461 -1.3935 H 1 <0> 0.1398 31 H11 1.7775 3.8043 0.9898 H 1 <0> 0.1146 32 H12 2.1876 3.7398 -0.7448 H 1 <0> 0.1323 33 H13 -0.9258 -0.5567 0.0066 H 1 <0> 0.1446 34 H14 1.3674 -1.7291 -0.0168 H 1 <0> 0.2004 35 H15 -1.7241 2.2608 -0.9686 H 1 <0> 0.1465 36 H16 -2.0101 1.7761 0.7233 H 1 <0> 0.1451 37 N1 -0.9532 3.5821 0.5109 N.4 1 <0> -0.3832 38 H17 -0.6079 3.5160 1.4756 H 1 <0> 0.4328 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 37 1 11 7 12 ar 12 7 8 ar 13 8 9 ar 14 8 25 1 15 9 10 ar 16 9 26 1 17 10 11 ar 18 10 27 1 19 11 12 ar 20 11 28 1 21 12 13 1 22 14 15 1 23 14 29 1 24 14 30 1 25 14 37 1 26 15 16 1 27 15 31 1 28 15 32 1 29 16 20 1 30 16 17 2 31 17 18 1 32 17 21 1 33 18 19 2 34 18 33 1 35 19 20 1 36 19 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 37 38 1 @MOLECULE ZINC01688627 22 24 0 0 0 SMALL USER_CHARGES dibenzothiophene 5-oxide @ATOM 1 C1 -2.4150 0.0583 0.0263 C.ar 1 <0> -0.0937 2 C2 -2.3999 1.4416 0.0340 C.ar 1 <0> -0.1184 3 C3 -1.1836 2.1064 0.0296 C.ar 1 <0> -0.0270 4 C4 -0.0168 1.3897 0.0097 C.ar 1 <0> -0.4449 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0368 6 C6 -1.2437 -0.6613 0.0108 C.ar 1 <0> -0.1001 7 C7 1.3496 -0.6348 -0.0143 C.ar 1 <0> -0.0367 8 C8 1.6430 -2.0123 -0.0249 C.ar 1 <0> -0.1002 9 C9 2.9459 -2.4508 -0.0385 C.ar 1 <0> -0.0936 10 C10 3.9985 -1.5530 -0.0437 C.ar 1 <0> -0.1184 11 C11 3.7299 -0.1932 -0.0342 C.ar 1 <0> -0.0269 12 C12 2.4319 0.2436 -0.0199 C.ar 1 <0> -0.4449 13 S1 1.6949 1.8579 -0.0041 S.o 1 <0> 1.4283 14 O1 1.9073 2.3456 -1.3218 O.2 1 <0> -0.8369 15 H1 -3.3604 -0.4638 0.0329 H 1 <0> 0.1306 16 H2 -3.3258 1.9975 0.0465 H 1 <0> 0.1355 17 H3 -1.1563 3.1861 0.0353 H 1 <0> 0.1340 18 H4 -1.2790 -1.7407 0.0058 H 1 <0> 0.1249 19 H5 0.8368 -2.7310 -0.0211 H 1 <0> 0.1249 20 H6 3.1507 -3.5112 -0.0458 H 1 <0> 0.1306 21 H7 5.0184 -1.9079 -0.0547 H 1 <0> 0.1355 22 H8 4.5414 0.5194 -0.0378 H 1 <0> 0.1340 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 22 1 23 12 13 1 24 13 14 2 @MOLECULE ZINC38418187 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0170 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0869 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5070 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4671 5 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.2947 6 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4728 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.0626 8 C5 1.7689 3.7228 1.4416 C.3 1 <0> 0.0775 9 H2 2.3955 3.0640 2.0428 H 1 <0> 0.0893 10 C6 2.3452 5.1151 1.4558 C.2 1 <0> 0.4879 11 O1 1.6307 6.0681 1.7163 O.co2 1 <0> -0.6711 12 O2 3.5261 5.2887 1.2068 O.co2 1 <0> -0.6763 13 N3 0.4139 3.7495 1.9980 N.am 1 <0> -0.6984 14 C7 0.2311 3.6723 3.3310 C.2 1 <0> 0.5120 15 O3 1.1884 3.5807 4.0701 O.2 1 <0> -0.5392 16 C8 -1.1627 3.6997 3.9033 C.3 1 <0> -0.1368 17 C9 -1.0900 3.5984 5.4282 C.3 1 <0> -0.1389 18 C10 -2.5052 3.6263 6.0093 C.3 1 <0> -0.0082 19 N4 -2.4354 3.5291 7.4734 N.4 1 <0> -0.6374 20 H3 -0.8984 1.9597 0.0252 H 1 <0> 0.2192 21 H4 1.5585 -1.4495 -0.0206 H 1 <0> 0.2642 22 H5 2.7129 3.2695 -0.4410 H 1 <0> 0.1199 23 H6 1.0231 3.8121 -0.5774 H 1 <0> 0.1171 24 H7 -0.3517 3.8227 1.4069 H 1 <0> 0.3923 25 H8 -1.6518 4.6330 3.6241 H 1 <0> 0.1074 26 H9 -1.7336 2.8585 3.5101 H 1 <0> 0.0952 27 H10 -0.6010 2.6652 5.7075 H 1 <0> 0.0927 28 H11 -0.5192 4.4396 5.8214 H 1 <0> 0.0995 29 H12 -2.9943 4.5596 5.7300 H 1 <0> 0.1361 30 H13 -3.0760 2.7851 5.6160 H 1 <0> 0.1317 31 H14 -1.9826 2.6652 7.7319 H 1 <0> 0.4351 32 H15 -1.9069 4.3078 7.8374 H 1 <0> 0.4386 33 H16 -3.3686 3.5475 7.8565 H 1 <0> 0.4381 34 H17 -0.7811 -0.5763 0.0069 H 1 <0> 0.4631 @BOND 1 1 6 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 21 1 10 6 34 1 11 7 8 1 12 7 22 1 13 7 23 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 14 am 20 13 24 1 21 14 15 2 22 14 16 1 23 16 17 1 24 16 25 1 25 16 26 1 26 17 18 1 27 17 27 1 28 17 28 1 29 18 19 1 30 18 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE ZINC33969102 63 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0608 1.5256 -0.0145 C.3 1 <0> -0.1545 2 C2 -0.0421 -0.0043 -0.0241 C.3 1 <0> 0.0513 3 O1 0.6404 -0.4651 -1.1920 O.3 1 <0> -0.3109 4 C3 0.7461 -1.8092 -1.3543 C.ar 1 <0> 0.1575 5 C4 0.1975 -2.6664 -0.4087 C.ar 1 <0> -0.2114 6 C5 0.3028 -4.0308 -0.5698 C.ar 1 <0> -0.0205 7 C6 0.9620 -4.5515 -1.6853 C.ar 1 <0> -0.0851 8 C7 1.5121 -3.6865 -2.6335 C.ar 1 <0> -0.0557 9 C8 1.3977 -2.3234 -2.4682 C.ar 1 <0> -0.1518 10 C9 1.0775 -6.0141 -1.8616 C.2 1 <0> 0.3547 11 N1 1.7038 -6.6340 -2.9091 N.pl3 1 <0> -0.5917 12 H1 2.1444 -6.1998 -3.6562 H 1 <0> 0.4272 13 C10 1.5902 -7.9962 -2.7006 C.ar 1 <0> 0.0427 14 C11 2.0149 -9.1120 -3.4014 C.ar 1 <0> -0.0452 15 C12 1.7317 -10.3838 -2.9077 C.ar 1 <0> -0.0312 16 C13 1.0214 -10.5310 -1.7092 C.ar 1 <0> -0.1082 17 C14 0.6004 -9.4369 -1.0153 C.ar 1 <0> -0.0607 18 C15 0.8768 -8.1505 -1.4969 C.ar 1 <0> 0.0782 19 N2 0.6002 -6.9138 -1.0352 N.2 1 <0> -0.4866 20 C16 2.1811 -11.5796 -3.6499 C.2 1 <0> 0.3389 21 N3 1.9570 -12.8762 -3.2662 N.pl3 1 <0> -0.5960 22 H2 1.4831 -13.1678 -2.4717 H 1 <0> 0.4251 23 C17 2.5325 -13.6902 -4.2228 C.ar 1 <0> 0.0967 24 C18 2.6333 -15.0648 -4.3811 C.ar 1 <0> -0.1883 25 C19 3.2950 -15.5812 -5.4831 C.ar 1 <0> 0.2160 26 C20 3.8581 -14.7267 -6.4296 C.ar 1 <0> -0.1836 27 C21 3.7657 -13.3725 -6.2853 C.ar 1 <0> -0.0117 28 C22 3.1012 -12.8307 -5.1797 C.ar 1 <0> 0.0202 29 N4 2.8492 -11.5604 -4.7773 N.2 1 <0> -0.4737 30 N5 3.3989 -16.9657 -5.6465 N.pl3 1 <0> -0.6420 31 C23 2.9192 -17.8883 -4.6058 C.3 1 <0> 0.0986 32 C24 2.0112 -18.9326 -5.2636 C.3 1 <0> -0.0232 33 N6 2.7326 -19.5832 -6.3646 N.4 1 <0> -0.3839 34 C25 3.0319 -18.6020 -7.4153 C.3 1 <0> -0.0232 35 C26 3.9854 -17.5415 -6.8666 C.3 1 <0> 0.0997 36 C27 1.9027 -20.6587 -6.9235 C.3 1 <0> -0.0471 37 H3 0.9624 1.9014 -0.0095 H 1 <0> 0.0680 38 H4 -0.5767 1.8882 -0.9036 H 1 <0> 0.0679 39 H5 -0.5813 1.8770 0.8764 H 1 <0> 0.0819 40 H6 0.4738 -0.3669 0.8650 H 1 <0> 0.0665 41 H7 -1.0652 -0.3801 -0.0291 H 1 <0> 0.0664 42 H8 -0.3118 -2.2629 0.4539 H 1 <0> 0.1385 43 H9 -0.1236 -4.6967 0.1659 H 1 <0> 0.1437 44 H10 2.0229 -4.0855 -3.4974 H 1 <0> 0.1285 45 H11 1.8191 -1.6537 -3.2034 H 1 <0> 0.1405 46 H12 2.5622 -8.9974 -4.3254 H 1 <0> 0.1415 47 H13 0.8055 -11.5199 -1.3325 H 1 <0> 0.1263 48 H14 0.0532 -9.5612 -0.0925 H 1 <0> 0.1397 49 H15 2.1984 -15.7288 -3.6487 H 1 <0> 0.1240 50 H16 4.3724 -15.1398 -7.2847 H 1 <0> 0.1316 51 H17 4.2059 -12.7194 -7.0243 H 1 <0> 0.1380 52 H18 3.7686 -18.3849 -4.1368 H 1 <0> 0.0888 53 H19 2.3558 -17.3333 -3.8558 H 1 <0> 0.1256 54 H20 1.7236 -19.6809 -4.5251 H 1 <0> 0.1407 55 H21 1.1180 -18.4440 -5.6529 H 1 <0> 0.1324 56 H22 3.4964 -19.1068 -8.2623 H 1 <0> 0.1420 57 H23 2.1078 -18.1234 -7.7395 H 1 <0> 0.1327 58 H24 4.1264 -16.7573 -7.6104 H 1 <0> 0.1287 59 H25 4.9443 -18.0024 -6.6297 H 1 <0> 0.0885 60 H26 0.9686 -20.2397 -7.2978 H 1 <0> 0.1215 61 H27 2.4371 -21.1426 -7.7411 H 1 <0> 0.1254 62 H28 1.6864 -21.3919 -6.1465 H 1 <0> 0.1249 63 H29 3.5949 -19.9740 -6.0156 H 1 <0> 0.4249 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 42 1 13 6 7 ar 14 6 43 1 15 7 8 ar 16 7 10 1 17 8 9 ar 18 8 44 1 19 9 45 1 20 10 19 2 21 10 11 1 22 11 12 1 23 11 13 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 46 1 28 15 16 ar 29 15 20 1 30 16 17 ar 31 16 47 1 32 17 18 ar 33 17 48 1 34 18 19 1 35 20 29 2 36 20 21 1 37 21 22 1 38 21 23 1 39 23 28 ar 40 23 24 ar 41 24 25 ar 42 24 49 1 43 25 26 ar 44 25 30 1 45 26 27 ar 46 26 50 1 47 27 28 ar 48 27 51 1 49 28 29 1 50 30 35 1 51 30 31 1 52 31 32 1 53 31 52 1 54 31 53 1 55 32 33 1 56 32 54 1 57 32 55 1 58 33 34 1 59 33 36 1 60 33 63 1 61 34 35 1 62 34 56 1 63 34 57 1 64 35 58 1 65 35 59 1 66 36 60 1 67 36 61 1 68 36 62 1 @MOLECULE ZINC01529524 14 13 0 0 0 SMALL USER_CHARGES 4,5-dioxopentanoic acid @ATOM 1 C1 -2.4788 0.9298 0.0189 C.3 1 <0> -0.1379 2 C2 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1534 3 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4602 4 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6428 5 C4 -3.7940 1.6655 0.0291 C.2 1 <0> 0.2911 6 O2 -3.8104 2.8732 0.0357 O.2 1 <0> -0.4067 7 C5 -5.0711 0.9049 0.0310 C.2 1 <0> 0.3100 8 O3 -6.1252 1.4945 0.0392 O.2 1 <0> -0.4176 9 H1 -2.4219 0.3601 -0.8010 H 1 <0> 0.0964 10 H2 -2.4084 0.2992 0.9051 H 1 <0> 0.1069 11 H3 -1.3915 2.5607 0.9126 H 1 <0> 0.0706 12 H4 -1.4000 2.5704 -0.8673 H 1 <0> 0.0705 13 H5 -5.0564 -0.1750 0.0251 H 1 <0> 0.1230 14 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7704 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 14 1 10 5 6 2 11 5 7 1 12 7 8 2 13 7 13 1 @MOLECULE ZINC01529525 17 16 0 0 0 SMALL USER_CHARGES 5-hydroxypentanoic acid @ATOM 1 C1 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0965 2 C2 2.7554 5.0768 0.0030 C.3 1 <0> -0.1205 3 C3 4.2166 5.5306 -0.0085 C.3 1 <0> 0.0745 4 O1 4.2720 6.9585 -0.0014 O.3 1 <0> -0.5792 5 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.1574 6 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4578 7 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6428 8 H1 3.2039 3.1603 0.8785 H 1 <0> 0.0615 9 H2 3.1869 3.1698 -0.9014 H 1 <0> 0.0615 10 H3 2.2476 5.4646 -0.8801 H 1 <0> 0.0642 11 H4 2.2646 5.4550 0.8998 H 1 <0> 0.0642 12 H5 4.7244 5.1428 0.8746 H 1 <0> 0.0450 13 H6 4.7074 5.1524 -0.9053 H 1 <0> 0.0450 14 H7 5.1699 7.3173 -0.0080 H 1 <0> 0.3734 15 H8 0.7272 3.4820 -0.8762 H 1 <0> 0.0637 16 H9 0.7441 3.4725 0.9036 H 1 <0> 0.0637 17 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7780 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 3 13 1 11 4 14 1 12 5 6 1 13 5 15 1 14 5 16 1 15 6 7 2 16 6 17 1 @MOLECULE ZINC35973845 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2988 4.3209 -0.6674 C.3 1 <0> 0.1003 2 N1 -0.9406 2.9168 -0.8830 N.pl3 1 <0> -0.3817 3 C2 -1.9078 1.9668 -0.8663 C.2 1 <0> 0.3832 4 N2 -1.6207 0.6928 -1.0568 N.2 1 <0> -0.6374 5 C3 -0.3599 0.3047 -1.2725 C.2 1 <0> 0.4713 6 O1 -0.0998 -0.8757 -1.4487 O.2 1 <0> -0.5223 7 C4 0.7105 1.3118 -1.2963 C.2 1 <0> 0.3210 8 N3 0.3975 2.5689 -1.1102 N.2 1 <0> -0.4001 9 O2 2.0001 0.9451 -1.5129 O.3 1 <0> -0.6843 10 S1 -3.5808 2.4423 -0.5841 S.3 1 <0> -0.0508 11 C5 -4.4981 0.8787 -0.6475 C.3 1 <0> -0.0258 12 C6 -5.9634 1.1462 -0.4181 C.2 1 <0> -0.2045 13 C7 -6.7254 1.1684 -1.5018 C.2 1 <0> 0.1512 14 N4 -8.1138 1.3620 -1.3990 N.am 1 <0> -0.5517 15 C8 -8.8592 1.8900 -0.2269 C.3 1 <0> 0.1167 16 H1 -8.9124 2.9761 -0.1516 H 1 <0> 0.1454 17 C9 -10.0790 1.2250 -0.8279 C.3 1 <0> 0.1303 18 H2 -10.9423 1.8835 -0.9234 H 1 <0> 0.1530 19 C10 -9.2343 1.1374 -2.0696 C.2 1 <0> 0.5276 20 O3 -9.4839 0.9372 -3.2395 O.2 1 <0> -0.4581 21 N5 -10.4066 -0.0724 -0.2315 N.am 1 <0> -0.6819 22 C11 -11.6718 -0.5347 -0.2769 C.2 1 <0> 0.5838 23 O4 -12.5407 0.1246 -0.8126 O.2 1 <0> -0.4749 24 C12 -12.0032 -1.8470 0.3264 C.2 1 <0> 0.1798 25 N6 -11.0716 -2.5538 0.9007 N.2 1 <0> -0.2757 26 O5 -11.3641 -3.8529 1.3824 O.3 1 <0> -0.2204 27 C13 -10.2506 -4.5125 1.9882 C.3 1 <0> 0.0292 28 C14 -13.3913 -2.3542 0.2765 C.2 1 <0> 0.0963 29 C15 -13.7330 -3.5049 0.9355 C.2 1 <0> -0.1815 30 S2 -15.4710 -3.6171 0.5317 S.3 1 <0> -0.0335 31 C16 -15.5684 -2.1363 -0.4639 C.2 1 <0> 0.3837 32 N7 -14.3264 -1.6945 -0.4057 N.2 1 <0> -0.5242 33 N8 -16.6605 -1.5931 -1.1196 N.pl3 1 <0> -0.7976 34 S3 -8.1462 1.0710 1.2405 S.3 1 <0> -0.2282 35 C17 -6.3768 1.3477 1.0039 C.3 1 <0> -0.0186 36 C18 -6.1114 0.9888 -2.8274 C.2 1 <0> 0.5317 37 O6 -6.0729 -0.1223 -3.3383 O.co2 1 <0> -0.6619 38 O7 -5.6397 1.9505 -3.4185 O.co2 1 <0> -0.6495 39 H3 -0.4011 4.9370 -0.7195 H 1 <0> 0.0903 40 H4 -2.0027 4.6386 -1.4367 H 1 <0> 0.0725 41 H5 -1.7591 4.4318 0.3144 H 1 <0> 0.0680 42 H6 -4.3618 0.4168 -1.6253 H 1 <0> 0.1147 43 H7 -4.1259 0.2074 0.1265 H 1 <0> 0.0964 44 H8 -9.7130 -0.5986 0.1962 H 1 <0> 0.4233 45 H9 -9.4471 -4.6133 1.2587 H 1 <0> 0.0614 46 H10 -9.8990 -3.9262 2.8373 H 1 <0> 0.0585 47 H11 -10.5563 -5.5010 2.3309 H 1 <0> 0.1005 48 H12 -13.1211 -4.1635 1.5341 H 1 <0> 0.2186 49 H13 -17.5240 -2.0321 -1.0694 H 1 <0> 0.4183 50 H14 -16.5620 -0.7736 -1.6291 H 1 <0> 0.4199 51 H15 -5.8174 0.6593 1.6374 H 1 <0> 0.1208 52 H16 -6.1434 2.3703 1.3002 H 1 <0> 0.0970 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 8 1 6 2 3 1 7 3 4 2 8 3 10 1 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 11 42 1 17 11 43 1 18 12 35 1 19 12 13 2 20 13 14 1 21 13 36 1 22 14 19 am 23 14 15 1 24 15 16 1 25 15 17 1 26 15 34 1 27 17 18 1 28 17 19 1 29 17 21 1 30 19 20 2 31 21 22 am 32 21 44 1 33 22 23 2 34 22 24 1 35 24 25 2 36 24 28 1 37 25 26 1 38 26 27 1 39 27 45 1 40 27 46 1 41 27 47 1 42 28 32 1 43 28 29 2 44 29 30 1 45 29 48 1 46 30 31 1 47 31 32 2 48 31 33 1 49 33 49 1 50 33 50 1 51 34 35 1 52 35 51 1 53 35 52 1 54 36 37 2 55 36 38 1 @MOLECULE ZINC00114127 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1486 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0098 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1622 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0263 5 H1 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1446 6 C5 -2.1755 0.0508 1.1870 C.2 1 <0> 0.4986 7 O1 -2.4660 1.2349 1.1965 O.co2 1 <0> -0.6220 8 O2 -2.4855 -0.6605 2.1275 O.co2 1 <0> -0.6633 9 N1 -1.4141 -1.9982 0.1255 N.4 1 <0> -0.6138 10 S1 0.8511 -0.5891 -1.4904 S.3 1 <0> -0.2747 11 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0563 12 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0772 13 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1076 14 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0938 15 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0621 16 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0733 17 H8 -2.3607 -2.3474 0.1327 H 1 <0> 0.4346 18 H9 -0.9171 -2.3895 -0.6606 H 1 <0> 0.4193 19 H10 2.0861 -0.0661 -1.3884 H 1 <0> 0.1230 20 H11 -0.9512 -2.2636 0.9819 H 1 <0> 0.4303 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 2 15 6 8 1 16 9 17 1 17 9 18 1 18 9 20 1 19 10 19 1 @MOLECULE ZINC03875160 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2007 1.4874 0.0183 C.3 1 <0> -0.1205 2 C2 -0.0876 -0.0153 0.0085 C.2 1 <0> -0.1191 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1655 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> 0.1532 5 N1 -0.8365 -0.5442 3.3544 N.pl3 1 <0> -0.6886 6 C5 -1.0101 -0.0323 4.6284 C.ar 1 <0> 0.5058 7 C6 -1.9220 -0.6203 5.5216 C.ar 1 <0> -0.1084 8 C7 -2.0547 -0.0560 6.8013 C.ar 1 <0> 0.3155 9 N2 -1.3191 1.0046 7.1190 N.ar 1 <0> -0.5487 10 C8 -0.4770 1.5218 6.2497 C.ar 1 <0> 0.3629 11 N3 -0.3144 1.0234 5.0374 N.ar 1 <0> -0.5899 12 N4 -2.9947 -0.8134 7.4532 N.pl3 1 <0> -0.4738 13 C9 -3.4025 -1.7884 6.5922 C.2 1 <0> 0.2588 14 N5 -2.7720 -1.6733 5.4596 N.2 1 <0> -0.4608 15 C10 -3.4722 -0.6116 8.8234 C.3 1 <0> 0.3190 16 H1 -2.6577 -0.2668 9.4603 H 1 <0> 0.1250 17 C11 -4.6383 0.4086 8.8418 C.3 1 <0> 0.0778 18 H2 -5.2830 0.2841 7.9718 H 1 <0> 0.0938 19 C12 -5.3722 -0.0061 10.1462 C.3 1 <0> 0.0453 20 H3 -6.4325 0.2400 10.0897 H 1 <0> 0.0949 21 C13 -5.1634 -1.5356 10.1675 C.3 1 <0> 0.0546 22 H4 -6.0485 -2.0351 9.7735 H 1 <0> 0.1072 23 O1 -4.0289 -1.8301 9.3418 O.3 1 <0> -0.3488 24 C14 -4.8982 -2.0033 11.5999 C.3 1 <0> 0.0649 25 O2 -4.8219 -3.4300 11.6287 O.3 1 <0> -0.5628 26 O3 -4.7696 0.6095 11.2864 O.3 1 <0> -0.5353 27 O4 -4.1490 1.7484 8.9287 O.3 1 <0> -0.5194 28 C15 -0.2141 -0.7721 -1.2885 C.3 1 <0> 0.1109 29 O5 -0.0721 -2.1719 -1.0390 O.3 1 <0> -0.5714 30 H5 0.6854 1.9154 0.4871 H 1 <0> 0.0745 31 H6 -0.2821 1.8523 -1.0056 H 1 <0> 0.0642 32 H7 -1.0871 1.7815 0.5803 H 1 <0> 0.0725 33 H8 0.2905 -1.7301 1.1102 H 1 <0> 0.1285 34 H9 1.1206 0.0392 2.8769 H 1 <0> 0.0774 35 H10 -0.1585 1.1176 2.2692 H 1 <0> 0.0786 36 H11 -1.3503 -1.3154 3.0675 H 1 <0> 0.4189 37 H12 0.1054 2.3838 6.5397 H 1 <0> 0.2037 38 H13 -4.1400 -2.5447 6.8169 H 1 <0> 0.2218 39 H14 -3.9563 -1.5819 11.9512 H 1 <0> 0.0648 40 H15 -5.7093 -1.6697 12.2472 H 1 <0> 0.0602 41 H16 -4.6551 -3.7972 12.5076 H 1 <0> 0.3851 42 H17 -5.1923 0.3816 12.1257 H 1 <0> 0.3832 43 H18 -4.8439 2.4207 8.9432 H 1 <0> 0.3867 44 H19 -1.1926 -0.5788 -1.7280 H 1 <0> 0.0609 45 H20 0.5647 -0.4449 -1.9775 H 1 <0> 0.0583 46 H21 -0.1426 -2.7218 -1.8314 H 1 <0> 0.3843 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 28 1 7 3 4 1 8 3 33 1 9 4 5 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 36 1 14 6 11 ar 15 6 7 ar 16 7 14 1 17 7 8 ar 18 8 9 ar 19 8 12 1 20 9 10 ar 21 10 11 ar 22 10 37 1 23 12 13 1 24 12 15 1 25 13 14 2 26 13 38 1 27 15 16 1 28 15 23 1 29 15 17 1 30 17 18 1 31 17 19 1 32 17 27 1 33 19 20 1 34 19 21 1 35 19 26 1 36 21 22 1 37 21 23 1 38 21 24 1 39 24 25 1 40 24 39 1 41 24 40 1 42 25 41 1 43 26 42 1 44 27 43 1 45 28 29 1 46 28 44 1 47 28 45 1 48 29 46 1 @MOLECULE ZINC12401392 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3424 0.9169 0.1800 C.3 1 <0> -0.1566 2 C2 0.2191 -0.5947 0.3820 C.3 1 <0> -0.1132 3 H1 0.5543 -1.1101 -0.5180 H 1 <0> 0.1126 4 C3 -1.2416 -0.9544 0.6616 C.3 1 <0> -0.1781 5 C4 -2.1356 -0.3251 -0.4087 C.3 1 <0> -0.1262 6 C5 -3.5781 -0.7940 -0.2085 C.3 1 <0> -0.1138 7 C6 -4.4722 -0.1647 -1.2788 C.3 1 <0> -0.0969 8 C7 -5.8890 -0.7292 -1.1563 C.3 1 <0> -0.1490 9 C8 -4.5092 1.3525 -1.0849 C.3 1 <0> -0.1496 10 C9 1.0857 -1.0231 1.5679 C.3 1 <0> -0.0708 11 H2 0.7027 -0.5862 2.4901 H 1 <0> 0.0695 12 C10 2.5487 -0.5900 1.3415 C.3 1 <0> -0.1225 13 C11 3.3894 -1.8853 1.3153 C.3 1 <0> -0.1259 14 C12 2.3672 -2.9850 0.8990 C.3 1 <0> -0.0741 15 H3 2.6994 -3.9844 1.1799 H 1 <0> 0.0772 16 C13 1.1124 -2.5531 1.6784 C.3 1 <0> -0.0480 17 C14 -0.1528 -3.1976 1.1592 C.3 1 <0> -0.1153 18 C15 -0.3115 -2.9485 -0.3389 C.3 1 <0> -0.1918 19 C16 0.8927 -3.5548 -1.0728 C.3 1 <0> -0.0667 20 H4 0.9561 -4.6211 -0.8559 H 1 <0> 0.0671 21 C17 2.1781 -2.8491 -0.6154 C.3 1 <0> -0.0724 22 H5 2.1263 -1.7943 -0.8852 H 1 <0> 0.0785 23 C18 3.3836 -3.5130 -1.2975 C.3 1 <0> -0.0834 24 C19 3.1734 -3.5587 -2.7806 C.2 1 <0> -0.1579 25 C20 2.0092 -3.4895 -3.3421 C.2 1 <0> -0.1072 26 C21 0.6918 -3.3462 -2.5696 C.3 1 <0> -0.0101 27 C22 0.0631 -1.9840 -2.8529 C.3 1 <0> -0.1036 28 C23 0.4762 -1.4953 -4.2407 C.3 1 <0> -0.1132 29 C24 0.6140 -2.6625 -5.2164 C.3 1 <0> 0.0849 30 H6 0.7148 -2.2776 -6.2311 H 1 <0> 0.0825 31 C25 1.9009 -3.5180 -4.8581 C.3 1 <0> -0.0979 32 O1 -0.5474 -3.4910 -5.1346 O.3 1 <0> -0.3220 33 C26 -0.9088 -4.1455 -6.2494 C.2 1 <0> 0.4463 34 O2 -0.2605 -4.0192 -7.2611 O.2 1 <0> -0.5139 35 C27 -2.1231 -5.0379 -6.2391 C.3 1 <0> -0.1510 36 C28 -0.2746 -4.4181 -3.0773 C.3 1 <0> -0.1458 37 C29 1.2812 -2.9424 3.1484 C.3 1 <0> -0.1450 38 H7 1.3829 1.1731 -0.0192 H 1 <0> 0.0542 39 H8 -0.2751 1.2221 -0.6648 H 1 <0> 0.0565 40 H9 0.0071 1.4323 1.0800 H 1 <0> 0.0518 41 H10 -1.3591 -2.0379 0.6421 H 1 <0> 0.1287 42 H11 -1.5277 -0.5755 1.6427 H 1 <0> 0.0547 43 H12 -2.0918 0.7609 -0.3262 H 1 <0> 0.0635 44 H13 -1.7887 -0.6287 -1.3964 H 1 <0> 0.0615 45 H14 -3.6220 -1.8800 -0.2910 H 1 <0> 0.0601 46 H15 -3.9251 -0.4904 0.7792 H 1 <0> 0.0590 47 H16 -4.0735 -0.3951 -2.2667 H 1 <0> 0.0677 48 H17 -6.2877 -0.4987 -0.1683 H 1 <0> 0.0530 49 H18 -6.5259 -0.2809 -1.9188 H 1 <0> 0.0525 50 H19 -5.8626 -1.8101 -1.2944 H 1 <0> 0.0534 51 H20 -4.9079 1.5829 -0.0970 H 1 <0> 0.0526 52 H21 -3.4998 1.7546 -1.1722 H 1 <0> 0.0561 53 H22 -5.1461 1.8008 -1.8474 H 1 <0> 0.0511 54 H23 2.6404 -0.0655 0.3904 H 1 <0> 0.0670 55 H24 2.8786 0.0534 2.1571 H 1 <0> 0.0595 56 H25 4.1891 -1.8077 0.5788 H 1 <0> 0.0651 57 H26 3.7974 -2.0967 2.3038 H 1 <0> 0.0627 58 H27 -0.1096 -4.2714 1.3418 H 1 <0> 0.0556 59 H28 -1.0108 -2.7791 1.6854 H 1 <0> 0.0789 60 H29 -1.2292 -3.4189 -0.6921 H 1 <0> 0.0595 61 H30 -0.3525 -1.8759 -0.5284 H 1 <0> 0.1476 62 H31 4.2844 -2.9402 -1.0774 H 1 <0> 0.0693 63 H32 3.5006 -4.5279 -0.9174 H 1 <0> 0.0704 64 H33 4.0414 -3.6543 -3.4162 H 1 <0> 0.1003 65 H34 -1.0226 -2.0704 -2.8083 H 1 <0> 0.0728 66 H35 0.3984 -1.2678 -2.1027 H 1 <0> 0.0686 67 H36 -0.2779 -0.8032 -4.6153 H 1 <0> 0.0691 68 H37 1.4318 -0.9761 -4.1672 H 1 <0> 0.0809 69 H38 2.7916 -3.0746 -5.3034 H 1 <0> 0.0835 70 H39 1.7824 -4.5449 -5.2037 H 1 <0> 0.0779 71 H40 -3.0034 -4.4567 -6.5137 H 1 <0> 0.1041 72 H41 -1.9847 -5.8480 -6.9551 H 1 <0> 0.1005 73 H42 -2.2595 -5.4544 -5.2411 H 1 <0> 0.0936 74 H43 -1.2829 -4.0065 -3.1221 H 1 <0> 0.0614 75 H44 0.0308 -4.7406 -4.0727 H 1 <0> 0.0770 76 H45 -0.2603 -5.2710 -2.3987 H 1 <0> 0.0409 77 H46 0.4338 -2.5682 3.7229 H 1 <0> 0.0529 78 H47 1.3271 -4.0281 3.2338 H 1 <0> 0.0524 79 H48 2.2029 -2.5081 3.5357 H 1 <0> 0.0556 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 54 1 31 12 55 1 32 13 14 1 33 13 56 1 34 13 57 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 37 1 40 17 18 1 41 17 58 1 42 17 59 1 43 18 19 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 62 1 53 23 63 1 54 24 25 2 55 24 64 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 36 1 60 27 28 1 61 27 65 1 62 27 66 1 63 28 29 1 64 28 67 1 65 28 68 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 33 34 2 73 33 35 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC00404324 15 15 0 0 0 SMALL USER_CHARGES 3-chloro-4-hydroxy-benzoic acid @ATOM 1 C1 -1.2152 1.7470 0.0173 C.ar 1 <0> -0.0588 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1500 3 C3 1.1818 1.7857 0.0004 C.ar 1 <0> 0.1035 4 C4 1.1686 3.1770 0.0075 C.ar 1 <0> -0.0741 5 C5 -0.0299 3.8558 0.0221 C.ar 1 <0> -0.0646 6 C6 -1.2336 3.1445 0.0298 C.ar 1 <0> -0.1082 7 C7 -2.5192 3.8668 0.0455 C.2 1 <0> 0.4905 8 O1 -2.5334 5.0817 0.0517 O.co2 1 <0> -0.6256 9 Cl1 2.6642 4.0583 -0.0026 Cl 1 <0> -0.0764 10 O2 2.3646 1.1202 -0.0145 O.3 1 <0> -0.4902 11 H1 -2.1429 1.1941 0.0190 H 1 <0> 0.1424 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1330 13 H3 -0.0399 4.9358 0.0273 H 1 <0> 0.1421 14 H4 2.6989 0.9321 -0.9022 H 1 <0> 0.3849 15 O3 -3.6781 3.1794 0.0529 O.co2 1 <0> -0.7485 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 7 8 2 14 7 15 1 15 10 14 1 @MOLECULE ZINC00114124 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1605 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0111 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1448 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0256 5 H1 -1.4185 -1.6235 0.0069 H 1 <0> 0.1435 6 C5 -2.1387 -0.0476 1.2528 C.2 1 <0> 0.4970 7 O1 -2.7455 1.0097 1.2340 O.co2 1 <0> -0.6586 8 O2 -2.1025 -0.7118 2.2746 O.co2 1 <0> -0.6252 9 N1 -2.1438 -0.0470 -1.1772 N.4 1 <0> -0.6146 10 S1 0.8511 -0.5891 -1.4904 S.3 1 <0> -0.2771 11 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0688 12 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0627 13 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1004 14 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0936 15 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0791 16 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0620 17 H8 -1.6715 -0.3724 -2.0074 H 1 <0> 0.4199 18 H9 -3.0904 -0.3963 -1.1701 H 1 <0> 0.4328 19 H10 2.0861 -0.0661 -1.3884 H 1 <0> 0.1260 20 H11 -2.1575 0.9619 -1.1717 H 1 <0> 0.4320 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 2 15 6 8 1 16 9 17 1 17 9 18 1 18 9 20 1 19 10 19 1 @MOLECULE ZINC04165304 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1572 1.4220 -0.0549 C.3 1 <0> -0.1552 2 C2 0.3101 -0.0987 -0.1262 C.3 1 <0> -0.0851 3 H1 0.8637 -0.3664 -1.0261 H 1 <0> 0.0739 4 C3 -1.0742 -0.7491 -0.1666 C.3 1 <0> -0.1152 5 C4 -1.7863 -0.3528 -1.4615 C.3 1 <0> -0.1227 6 C5 -3.1706 -1.0033 -1.5018 C.3 1 <0> -0.1149 7 C6 -3.8827 -0.6070 -2.7967 C.3 1 <0> -0.0982 8 C7 -5.2137 -1.3549 -2.8962 C.3 1 <0> -0.1491 9 C8 -4.1438 0.9006 -2.7944 C.3 1 <0> -0.1492 10 C9 1.0702 -0.5931 1.1062 C.3 1 <0> -0.0723 11 H2 0.5515 -0.3000 2.0190 H 1 <0> 0.0747 12 C10 1.2548 -2.1275 1.0532 C.3 1 <0> -0.1183 13 C11 2.6643 -2.4193 1.6016 C.3 1 <0> -0.1242 14 C12 3.2653 -1.0470 2.0093 C.3 1 <0> -0.0743 15 H3 4.3406 -1.0114 1.8343 H 1 <0> 0.0743 16 C13 2.5132 -0.0557 1.1055 C.3 1 <0> -0.0455 17 C14 2.6018 1.3749 1.5808 C.3 1 <0> -0.1208 18 C15 2.1615 1.4941 3.0377 C.3 1 <0> -0.1139 19 C16 3.0819 0.6218 3.9033 C.3 1 <0> -0.0658 20 H4 4.1173 0.9350 3.7695 H 1 <0> 0.0697 21 C17 2.9327 -0.8503 3.4925 C.3 1 <0> -0.0678 22 H5 1.9069 -1.1661 3.6829 H 1 <0> 0.0728 23 C18 3.9113 -1.7098 4.3063 C.3 1 <0> -0.0823 24 C19 3.7496 -1.4297 5.7693 C.2 1 <0> -0.1581 25 C20 3.2284 -0.3416 6.2380 C.2 1 <0> -0.1075 26 C21 2.6752 0.8021 5.3611 C.3 1 <0> -0.0106 27 C22 1.1594 0.9196 5.4985 C.3 1 <0> -0.0961 28 C23 0.7189 0.4283 6.8769 C.3 1 <0> -0.1121 29 C24 1.7658 0.7580 7.9390 C.3 1 <0> 0.0838 30 H6 1.3481 0.5767 8.9294 H 1 <0> 0.0827 31 C25 3.0860 -0.1603 7.7406 C.3 1 <0> -0.0960 32 O1 2.1430 2.1316 7.8255 O.3 1 <0> -0.3237 33 C26 2.5255 2.7536 8.9519 C.2 1 <0> 0.4465 34 O2 2.5395 2.1518 9.9994 O.2 1 <0> -0.5140 35 C27 2.9373 4.2026 8.9098 C.3 1 <0> -0.1508 36 C28 3.2883 2.1082 5.8701 C.3 1 <0> -0.1441 37 C29 3.0811 -0.1396 -0.3127 C.3 1 <0> -0.1463 38 H7 1.0909 1.8956 -0.3580 H 1 <0> 0.0603 39 H8 -0.6441 1.7383 -0.7228 H 1 <0> 0.0548 40 H9 -0.0843 1.7154 0.9667 H 1 <0> 0.0554 41 H10 -0.9675 -1.8332 -0.1277 H 1 <0> 0.0613 42 H11 -1.6597 -0.4108 0.6883 H 1 <0> 0.0584 43 H12 -1.8930 0.7312 -1.5003 H 1 <0> 0.0668 44 H13 -1.2008 -0.6912 -2.3163 H 1 <0> 0.0582 45 H14 -3.0639 -2.0874 -1.4630 H 1 <0> 0.0593 46 H15 -3.7561 -0.6649 -0.6470 H 1 <0> 0.0601 47 H16 -3.2558 -0.8658 -3.6500 H 1 <0> 0.0675 48 H17 -5.8406 -1.0961 -2.0430 H 1 <0> 0.0535 49 H18 -5.7210 -1.0726 -3.8187 H 1 <0> 0.0533 50 H19 -5.0277 -2.4289 -2.8979 H 1 <0> 0.0532 51 H20 -4.7707 1.1594 -1.9411 H 1 <0> 0.0531 52 H21 -3.1955 1.4334 -2.7235 H 1 <0> 0.0562 53 H22 -4.6511 1.1829 -3.7169 H 1 <0> 0.0519 54 H23 0.5039 -2.6158 1.6744 H 1 <0> 0.0581 55 H24 1.1744 -2.4781 0.0243 H 1 <0> 0.0622 56 H25 2.5998 -3.0732 2.4713 H 1 <0> 0.0634 57 H26 3.2782 -2.8824 0.8291 H 1 <0> 0.0588 58 H27 3.6316 1.7199 1.4885 H 1 <0> 0.0565 59 H28 1.9588 1.9990 0.9602 H 1 <0> 0.0778 60 H29 2.2353 2.5333 3.3581 H 1 <0> 0.0618 61 H30 1.1319 1.1506 3.1378 H 1 <0> 0.0680 62 H31 3.7109 -2.7641 4.1158 H 1 <0> 0.0694 63 H32 4.9328 -1.4779 4.0047 H 1 <0> 0.0701 64 H33 4.0870 -2.1773 6.4719 H 1 <0> 0.1003 65 H34 0.8648 1.9618 5.3749 H 1 <0> 0.0707 66 H35 0.6786 0.3160 4.7287 H 1 <0> 0.0653 67 H36 -0.2234 0.9072 7.1430 H 1 <0> 0.0693 68 H37 0.5728 -0.6513 6.8419 H 1 <0> 0.0807 69 H38 2.9428 -1.1285 8.2205 H 1 <0> 0.0813 70 H39 3.9737 0.3279 8.1426 H 1 <0> 0.0790 71 H40 2.0639 4.8336 9.0744 H 1 <0> 0.1040 72 H41 3.6754 4.3934 9.6889 H 1 <0> 0.1005 73 H42 3.3706 4.4291 7.9356 H 1 <0> 0.0935 74 H43 2.5369 2.8974 5.8423 H 1 <0> 0.0620 75 H44 3.6344 1.9721 6.8947 H 1 <0> 0.0743 76 H45 4.1303 2.3857 5.2360 H 1 <0> 0.0411 77 H46 2.4828 0.4798 -0.9809 H 1 <0> 0.0595 78 H47 4.1115 0.2158 -0.3131 H 1 <0> 0.0495 79 H48 3.0535 -1.1743 -0.6545 H 1 <0> 0.0551 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 47 1 20 8 48 1 21 8 49 1 22 8 50 1 23 9 51 1 24 9 52 1 25 9 53 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 54 1 31 12 55 1 32 13 14 1 33 13 56 1 34 13 57 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 37 1 40 17 18 1 41 17 58 1 42 17 59 1 43 18 19 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 62 1 53 23 63 1 54 24 25 2 55 24 64 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 36 1 60 27 28 1 61 27 65 1 62 27 66 1 63 28 29 1 64 28 67 1 65 28 68 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 33 34 2 73 33 35 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC00404337 15 15 0 0 0 SMALL USER_CHARGES 5-chloro-2-hydroxy-benzoic acid @ATOM 1 C1 -1.2183 1.7488 0.0173 C.ar 1 <0> -0.0994 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1562 3 C3 1.1793 1.7843 0.0004 C.ar 1 <0> 0.1430 4 C4 1.1547 3.1863 0.0077 C.ar 1 <0> -0.1316 5 C5 -0.0720 3.8553 0.0225 C.ar 1 <0> -0.0527 6 C6 -1.2478 3.1347 0.0299 C.ar 1 <0> -0.0616 7 Cl1 -2.7714 3.9666 0.0478 Cl 1 <0> -0.0867 8 C7 2.4155 3.9498 0.0002 C.2 1 <0> 0.4896 9 O1 3.4802 3.3645 -0.0123 O.co2 1 <0> -0.6111 10 O2 2.3642 1.1239 -0.0145 O.3 1 <0> -0.4743 11 H1 -2.1438 1.1922 0.0190 H 1 <0> 0.1294 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1321 13 H3 -0.0992 4.9349 0.0279 H 1 <0> 0.1446 14 H4 2.6993 0.9372 -0.9021 H 1 <0> 0.3881 15 O3 2.3873 5.2970 0.0073 O.co2 1 <0> -0.7531 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 8 9 2 14 8 15 1 15 10 14 1 @MOLECULE ZINC03875072 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5230 0.0104 C.3 1 <0> -0.1349 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0494 3 C3 -1.4042 -0.5526 0.0311 C.3 1 <0> -0.1012 4 C4 -2.0182 -0.2723 1.4131 C.3 1 <0> -0.1161 5 C5 -1.1880 -0.9235 2.5137 C.3 1 <0> -0.0621 6 H1 -1.1420 -2.0020 2.2910 H 1 <0> 0.0720 7 C6 0.2515 -0.3927 2.5119 C.3 1 <0> -0.0616 8 H2 0.8417 -1.0138 3.2231 H 1 <0> 0.0692 9 C7 0.8301 -0.6178 1.1459 C.3 1 <0> -0.0791 10 H3 0.8693 -1.7241 0.9793 H 1 <0> 0.0666 11 C8 2.2325 -0.0811 0.8398 C.3 1 <0> -0.1129 12 C9 2.3156 -0.2356 -0.7068 C.3 1 <0> -0.1577 13 C10 0.8600 -0.4257 -1.2087 C.3 1 <0> 0.1014 14 H4 0.6651 -1.4614 -1.4571 H 1 <0> 0.0589 15 O1 0.5931 0.4378 -2.3107 O.3 1 <0> -0.5566 16 C11 0.3289 1.0424 3.0059 C.3 1 <0> -0.1147 17 C12 -0.1655 1.1026 4.4652 C.3 1 <0> -0.1014 18 C13 -1.6011 0.6022 4.4329 C.2 1 <0> -0.0154 19 C14 -2.5595 1.3903 4.9101 C.2 1 <0> -0.2441 20 C15 -3.9579 0.9496 4.8418 C.2 1 <0> 0.3902 21 O2 -4.8148 1.3950 5.5747 O.2 1 <0> -0.4573 22 C16 -4.2795 -0.0693 3.7645 C.3 1 <0> -0.1698 23 C17 -3.2852 -1.2183 3.8776 C.3 1 <0> -0.1039 24 C18 -1.8425 -0.7646 3.8765 C.3 1 <0> -0.0276 25 C19 -1.1266 -1.7434 4.8190 C.3 1 <0> -0.1511 26 H5 1.0024 1.8999 0.0700 H 1 <0> 0.0547 27 H6 -0.4867 1.8851 -0.9049 H 1 <0> 0.0641 28 H7 -0.5863 1.8740 0.8722 H 1 <0> 0.0564 29 H8 -2.0079 -0.0701 -0.7414 H 1 <0> 0.0674 30 H9 -1.3874 -1.6299 -0.1499 H 1 <0> 0.0603 31 H10 -2.0822 0.7973 1.5873 H 1 <0> 0.0668 32 H11 -3.0272 -0.6921 1.4363 H 1 <0> 0.0651 33 H12 2.3474 0.9544 1.1406 H 1 <0> 0.0735 34 H13 2.9914 -0.7038 1.3208 H 1 <0> 0.0635 35 H14 2.7516 0.6587 -1.1486 H 1 <0> 0.0737 36 H15 2.9131 -1.1112 -0.9602 H 1 <0> 0.0645 37 H16 1.1005 0.2280 -3.1067 H 1 <0> 0.3744 38 H17 1.3519 1.4062 2.9627 H 1 <0> 0.0721 39 H18 -0.3290 1.6924 2.4325 H 1 <0> 0.0763 40 H19 0.4543 0.4776 5.0952 H 1 <0> 0.0840 41 H20 -0.1429 2.1360 4.8094 H 1 <0> 0.0776 42 H21 -2.3096 2.3492 5.3439 H 1 <0> 0.1347 43 H22 -5.2958 -0.4425 3.9054 H 1 <0> 0.0910 44 H23 -4.1994 0.3990 2.7821 H 1 <0> 0.1007 45 H24 -3.4737 -1.7590 4.8075 H 1 <0> 0.0711 46 H25 -3.4350 -1.9055 3.0442 H 1 <0> 0.0820 47 H26 -0.0663 -1.4946 4.8641 H 1 <0> 0.0629 48 H27 -1.5598 -1.6697 5.8165 H 1 <0> 0.0578 49 H28 -1.2456 -2.7604 4.4454 H 1 <0> 0.0638 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC01529540 37 36 0 0 0 SMALL USER_CHARGES (2-butanoyloxy-3-carboxy-propyl)-trimethyl-ammonium @ATOM 1 C1 -7.0739 -0.5914 2.7209 C.3 1 <0> -0.1530 2 C2 -5.9123 0.3505 2.3980 C.3 1 <0> -0.1140 3 C3 -4.7314 -0.4612 1.8616 C.3 1 <0> -0.1110 4 C4 -3.5873 0.4666 1.5435 C.2 1 <0> 0.4678 5 O1 -3.7043 1.6551 1.7270 O.2 1 <0> -0.4721 6 O2 -2.4382 -0.0274 1.0564 O.3 1 <0> -0.3596 7 C5 -1.3402 0.9067 0.8827 C.3 1 <0> 0.0762 8 H1 -1.7043 1.9249 1.0198 H 1 <0> 0.1158 9 C6 -0.2509 0.6112 1.9156 C.3 1 <0> -0.1719 10 C7 -0.7777 0.8995 3.2978 C.2 1 <0> 0.4571 11 O3 -1.9281 1.2374 3.4475 O.co2 1 <0> -0.6233 12 C8 -0.7615 0.7573 -0.5258 C.3 1 <0> -0.0116 13 N1 -1.7542 1.2028 -1.5128 N.4 1 <0> -0.2701 14 C9 -2.1896 2.5676 -1.1877 C.3 1 <0> -0.0613 15 C10 -1.1533 1.1868 -2.8531 C.3 1 <0> -0.0431 16 C11 -2.9123 0.2995 -1.4845 C.3 1 <0> -0.0483 17 H2 -7.9151 -0.0131 3.1030 H 1 <0> 0.0613 18 H3 -7.3765 -1.1186 1.8162 H 1 <0> 0.0536 19 H4 -6.7576 -1.3135 3.4736 H 1 <0> 0.0588 20 H5 -5.6097 0.8777 3.3027 H 1 <0> 0.0794 21 H6 -6.2285 1.0727 1.6452 H 1 <0> 0.0668 22 H7 -5.0340 -0.9884 0.9569 H 1 <0> 0.0956 23 H8 -4.4152 -1.1833 2.6144 H 1 <0> 0.1085 24 H9 0.0385 -0.4375 1.8485 H 1 <0> 0.0856 25 H10 0.6168 1.2409 1.7189 H 1 <0> 0.0897 26 H11 -0.5126 -0.2882 -0.7073 H 1 <0> 0.1377 27 H12 0.1383 1.3659 -0.6153 H 1 <0> 0.1432 28 H13 -1.3303 3.2378 -1.2086 H 1 <0> 0.1232 29 H14 -2.9262 2.8981 -1.9200 H 1 <0> 0.1212 30 H15 -2.6355 2.5795 -0.1931 H 1 <0> 0.1321 31 H16 -0.8302 0.1741 -3.0944 H 1 <0> 0.1201 32 H17 -1.8898 1.5173 -3.5855 H 1 <0> 0.1192 33 H18 -0.2939 1.8570 -2.8741 H 1 <0> 0.1200 34 H19 -3.4703 0.4530 -0.5609 H 1 <0> 0.1181 35 H20 -3.5574 0.5090 -2.3378 H 1 <0> 0.1161 36 H21 -2.5685 -0.7337 -1.5339 H 1 <0> 0.1250 37 O4 0.0309 0.7808 4.3625 O.co2 1 <0> -0.7527 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 9 1 16 7 12 1 17 9 10 1 18 9 24 1 19 9 25 1 20 10 11 2 21 10 37 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 15 1 27 13 16 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE ZINC03875071 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5252 0.0104 C.3 1 <0> -0.1317 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0472 3 C3 -1.3949 -0.5648 -0.1239 C.3 1 <0> -0.1040 4 C4 -1.9252 -0.9990 1.2554 C.3 1 <0> -0.1095 5 C5 -1.4206 -0.0231 2.3055 C.3 1 <0> -0.0743 6 H1 -1.5743 0.9970 1.9241 H 1 <0> 0.0760 7 C6 0.0806 -0.2431 2.5266 C.3 1 <0> -0.0712 8 H2 0.2145 -1.1197 3.1852 H 1 <0> 0.0704 9 C7 0.7348 -0.5862 1.2270 C.3 1 <0> -0.0740 10 H3 0.7352 -1.6897 1.1278 H 1 <0> 0.0678 11 C8 2.1766 -0.1177 1.0125 C.3 1 <0> -0.1141 12 C9 2.3599 -0.1447 -0.5267 C.3 1 <0> -0.1586 13 C10 0.9615 -0.4560 -1.1261 C.3 1 <0> 0.1007 14 H4 0.8468 -1.5186 -1.3166 H 1 <0> 0.0609 15 O1 0.7328 0.3126 -2.3061 O.3 1 <0> -0.5572 16 C11 0.6414 0.9542 3.2796 C.3 1 <0> -0.1100 17 C12 0.0113 0.9374 4.6828 C.3 1 <0> -0.0990 18 C13 -1.5009 0.9001 4.5692 C.2 1 <0> -0.0147 19 C14 -2.1852 1.7800 5.2983 C.2 1 <0> -0.2447 20 C15 -3.6478 1.8163 5.2723 C.2 1 <0> 0.3881 21 O2 -4.2685 2.7561 5.7303 O.2 1 <0> -0.4605 22 C16 -4.3593 0.6208 4.6741 C.3 1 <0> -0.1670 23 C17 -3.6310 0.2227 3.3959 C.3 1 <0> -0.1066 24 C18 -2.1601 -0.0876 3.6410 C.3 1 <0> -0.0245 25 C19 -2.0600 -1.4888 4.2376 C.3 1 <0> -0.1423 26 H5 1.0039 1.9025 0.0027 H 1 <0> 0.0553 27 H6 -0.5458 1.8863 -0.8726 H 1 <0> 0.0603 28 H7 -0.5289 1.8767 0.9072 H 1 <0> 0.0549 29 H8 -2.0607 0.1959 -0.5433 H 1 <0> 0.0655 30 H9 -1.3872 -1.4279 -0.7965 H 1 <0> 0.0622 31 H10 -3.0166 -0.9999 1.2406 H 1 <0> 0.0674 32 H11 -1.5685 -2.0067 1.4779 H 1 <0> 0.0644 33 H12 2.3207 0.8876 1.3962 H 1 <0> 0.0723 34 H13 2.8709 -0.8120 1.4839 H 1 <0> 0.0645 35 H14 2.7151 0.8218 -0.8785 H 1 <0> 0.0743 36 H15 3.0658 -0.9281 -0.8013 H 1 <0> 0.0631 37 H16 1.3054 0.0742 -3.0480 H 1 <0> 0.3753 38 H17 1.7233 0.8673 3.3668 H 1 <0> 0.0740 39 H18 0.3774 1.8799 2.7746 H 1 <0> 0.0697 40 H19 0.3599 0.0582 5.2228 H 1 <0> 0.0838 41 H20 0.3129 1.8362 5.2207 H 1 <0> 0.0770 42 H21 -1.6462 2.4831 5.9215 H 1 <0> 0.1310 43 H22 -4.3581 -0.2059 5.3851 H 1 <0> 0.1007 44 H23 -5.3929 0.8898 4.4398 H 1 <0> 0.0926 45 H24 -4.1070 -0.6646 2.9761 H 1 <0> 0.0820 46 H25 -3.7002 1.0360 2.6736 H 1 <0> 0.0693 47 H26 -1.0120 -1.7407 4.3997 H 1 <0> 0.0623 48 H27 -2.5920 -1.5176 5.1885 H 1 <0> 0.0585 49 H28 -2.5047 -2.2088 3.5506 H 1 <0> 0.0667 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC01529541 37 36 0 0 0 SMALL USER_CHARGES (2-butanoyloxy-3-carboxy-propyl)-trimethyl-ammonium @ATOM 1 C1 4.3536 5.4598 0.2761 C.3 1 <0> -0.1538 2 C2 4.3958 3.9568 -0.0069 C.3 1 <0> -0.1147 3 C3 3.0183 3.4880 -0.4798 C.3 1 <0> -0.1153 4 C4 3.0598 2.0076 -0.7585 C.2 1 <0> 0.4535 5 O1 4.0859 1.3907 -0.5956 O.2 1 <0> -0.5035 6 O2 1.9569 1.3742 -1.1878 O.3 1 <0> -0.3286 7 C5 2.0377 -0.0687 -1.3277 C.3 1 <0> 0.0946 8 H1 2.6751 -0.4748 -0.5423 H 1 <0> 0.0899 9 C6 2.6294 -0.4162 -2.6953 C.3 1 <0> -0.1865 10 C7 1.7775 0.1908 -3.7801 C.2 1 <0> 0.4592 11 O3 0.8609 0.9227 -3.4900 O.co2 1 <0> -0.6299 12 C8 0.6365 -0.6718 -1.2102 C.3 1 <0> -0.0087 13 N1 0.1379 -0.4886 0.1594 N.4 1 <0> -0.2706 14 C9 -0.0057 0.9461 0.4404 C.3 1 <0> -0.0435 15 C10 1.0884 -1.0810 1.1099 C.3 1 <0> -0.0539 16 C11 -1.1677 -1.1477 0.2974 C.3 1 <0> -0.0416 17 H2 5.3349 5.7938 0.6131 H 1 <0> 0.0621 18 H3 4.0810 5.9934 -0.6344 H 1 <0> 0.0595 19 H4 3.6147 5.6630 1.0513 H 1 <0> 0.0558 20 H5 4.6683 3.4231 0.9037 H 1 <0> 0.0696 21 H6 5.1346 3.7536 -0.7820 H 1 <0> 0.0741 22 H7 2.7457 4.0216 -1.3904 H 1 <0> 0.1126 23 H8 2.2794 3.6912 0.2953 H 1 <0> 0.1025 24 H9 3.6424 -0.0196 -2.7642 H 1 <0> 0.0916 25 H10 2.6542 -1.4992 -2.8159 H 1 <0> 0.0898 26 H11 0.6783 -1.7360 -1.4423 H 1 <0> 0.1377 27 H12 -0.0335 -0.1732 -1.9106 H 1 <0> 0.1685 28 H13 0.9815 1.4005 0.5242 H 1 <0> 0.1195 29 H14 -0.5570 1.4218 -0.3708 H 1 <0> 0.1303 30 H15 -0.5483 1.0806 1.3762 H 1 <0> 0.1111 31 H16 0.7184 -0.9450 2.1261 H 1 <0> 0.1202 32 H17 1.1950 -2.1455 0.9014 H 1 <0> 0.1213 33 H18 2.0572 -0.5919 1.0075 H 1 <0> 0.1171 34 H19 -1.8730 -0.7081 -0.4079 H 1 <0> 0.1231 35 H20 -1.0611 -2.2122 0.0889 H 1 <0> 0.1181 36 H21 -1.5377 -1.0117 1.3137 H 1 <0> 0.1177 37 O4 2.0369 -0.0817 -5.0686 O.co2 1 <0> -0.7489 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 9 1 16 7 12 1 17 9 10 1 18 9 24 1 19 9 25 1 20 10 11 2 21 10 37 1 22 12 13 1 23 12 26 1 24 12 27 1 25 13 14 1 26 13 15 1 27 13 16 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE ZINC03875070 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1366 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0454 3 C3 0.6064 -0.5585 -1.2910 C.3 1 <0> -0.0924 4 C4 2.1116 -0.3136 -1.3274 C.3 1 <0> -0.1233 5 C5 2.7638 -1.0705 -0.1640 C.3 1 <0> -0.0631 6 H1 2.5272 -2.1319 -0.2381 H 1 <0> 0.0746 7 C6 2.2174 -0.5125 1.1477 C.3 1 <0> -0.0710 8 H2 2.4903 0.5401 1.2224 H 1 <0> 0.0727 9 C7 0.7349 -0.5754 1.2275 C.3 1 <0> -0.0745 10 H3 0.3997 -0.0491 2.1212 H 1 <0> 0.0719 11 C8 0.2325 -2.0295 1.3012 C.3 1 <0> -0.1180 12 C9 -1.2658 -1.9115 0.9384 C.3 1 <0> -0.1596 13 C10 -1.4222 -0.6070 0.1346 C.3 1 <0> 0.1036 14 H4 -2.0738 0.0854 0.6676 H 1 <0> 0.0554 15 O1 -1.9583 -0.8891 -1.1596 O.3 1 <0> -0.5607 16 C11 2.8419 -1.2690 2.3251 C.3 1 <0> -0.1127 17 C12 4.3489 -1.0066 2.3523 C.3 1 <0> -0.0955 18 C13 4.9321 -1.3898 1.0043 C.2 1 <0> -0.0167 19 C14 6.0065 -2.1779 0.9938 C.2 1 <0> -0.2453 20 C15 6.6188 -2.5658 -0.2817 C.2 1 <0> 0.3883 21 O2 7.3251 -3.5475 -0.3790 O.2 1 <0> -0.4584 22 C16 6.3217 -1.6748 -1.4720 C.3 1 <0> -0.1675 23 C17 4.8087 -1.4675 -1.5220 C.3 1 <0> -0.1043 24 C18 4.2830 -0.8730 -0.2459 C.3 1 <0> -0.0283 25 C19 4.5602 0.6298 -0.3204 C.3 1 <0> -0.1503 26 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0605 27 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0593 28 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0542 29 H8 0.4151 -1.6302 -1.3465 H 1 <0> 0.0646 30 H9 0.1413 -0.0663 -2.1451 H 1 <0> 0.0665 31 H10 2.5178 -0.6753 -2.2720 H 1 <0> 0.0659 32 H11 2.3107 0.7533 -1.2264 H 1 <0> 0.0702 33 H12 0.7551 -2.6535 0.5762 H 1 <0> 0.0701 34 H13 0.3533 -2.4268 2.3090 H 1 <0> 0.0667 35 H14 -1.5711 -2.7633 0.3308 H 1 <0> 0.0717 36 H15 -1.8673 -1.8651 1.8462 H 1 <0> 0.0662 37 H16 -2.8476 -1.2684 -1.1428 H 1 <0> 0.3753 38 H17 2.3954 -0.9234 3.2575 H 1 <0> 0.0698 39 H18 2.6606 -2.3375 2.2084 H 1 <0> 0.0680 40 H19 4.5327 0.0507 2.5432 H 1 <0> 0.0841 41 H20 4.8109 -1.6080 3.1352 H 1 <0> 0.0779 42 H21 6.4267 -2.5307 1.9240 H 1 <0> 0.1330 43 H22 6.8233 -0.7148 -1.3504 H 1 <0> 0.0998 44 H23 6.6600 -2.1569 -2.3891 H 1 <0> 0.0924 45 H24 4.5682 -0.8053 -2.3537 H 1 <0> 0.0849 46 H25 4.3234 -2.4299 -1.6841 H 1 <0> 0.0675 47 H26 4.1645 1.1170 0.5707 H 1 <0> 0.0614 48 H27 5.6355 0.7984 -0.3795 H 1 <0> 0.0571 49 H28 4.0782 1.0447 -1.2057 H 1 <0> 0.0699 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 24 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 24 1 38 18 19 2 39 19 20 1 40 19 42 1 41 20 21 2 42 20 22 1 43 22 23 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC49538667 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0185 1.5126 0.0104 C.3 1 <0> -0.0993 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1180 3 C3 0.0009 -0.7659 -1.0533 C.2 1 <0> -0.1654 4 C4 -0.0885 -0.5480 -2.5062 C.3 1 <0> -0.0814 5 C5 -1.4500 -1.2567 -2.8574 C.3 1 <0> -0.0838 6 C6 -2.4304 -0.5209 -1.9400 C.2 1 <0> -0.0574 7 C7 -3.0339 0.5307 -2.4277 C.2 1 <0> -0.2264 8 C8 -2.7343 -0.9172 -0.5848 C.3 1 <0> -0.0708 9 H1 -3.6857 -1.4387 -0.8128 H 1 <0> 0.0421 10 C9 -3.2959 0.1876 0.3310 C.3 1 <0> -0.1235 11 C10 -3.2648 -0.8214 1.4935 C.3 1 <0> -0.0849 12 C11 -2.3800 -1.7010 0.6142 C.3 1 <0> -0.0332 13 H2 -2.9117 -2.6916 0.5086 H 1 <0> 0.0530 14 C12 -0.9843 -2.0182 1.0570 C.3 1 <0> -0.0935 15 C13 0.0257 -0.8950 1.2126 C.3 1 <0> -0.0811 16 C14 -4.6445 -1.4402 1.7786 C.3 1 <0> -0.1339 17 C15 -2.6221 -0.2756 2.7668 C.3 1 <0> -0.1338 18 H3 1.0041 1.8899 0.0026 H 1 <0> 0.0639 19 H4 -0.5457 1.8737 -0.8727 H 1 <0> 0.0632 20 H5 -0.5287 1.8641 0.9072 H 1 <0> 0.0593 21 H6 0.1361 -1.8177 -0.8269 H 1 <0> 0.0861 22 H7 -0.1313 0.5092 -2.7438 H 1 <0> 0.0691 23 H8 0.7371 -1.0372 -3.0180 H 1 <0> 0.0739 24 H9 -1.7098 -1.0964 -3.8992 H 1 <0> 0.0750 25 H10 -1.4116 -2.3119 -2.6069 H 1 <0> 0.0735 26 H11 -2.8323 0.8480 -3.4401 H 1 <0> 0.0980 27 H12 -3.7342 1.0825 -1.8182 H 1 <0> 0.0955 28 H13 -2.6318 1.0366 0.4778 H 1 <0> 0.0801 29 H14 -4.3111 0.5006 0.0695 H 1 <0> 0.0607 30 H15 -1.0499 -2.5486 2.0348 H 1 <0> 0.0574 31 H16 -0.5654 -2.7921 0.3854 H 1 <0> 0.0602 32 H17 1.0426 -1.3256 1.3136 H 1 <0> 0.0640 33 H18 -0.1421 -0.3069 2.1202 H 1 <0> 0.0679 34 H19 -5.1482 -1.6549 0.8361 H 1 <0> 0.0536 35 H20 -4.5186 -2.3647 2.3421 H 1 <0> 0.0571 36 H21 -5.2440 -0.7394 2.3596 H 1 <0> 0.0590 37 H22 -3.3401 0.3503 3.2967 H 1 <0> 0.0546 38 H23 -2.3216 -1.1054 3.4066 H 1 <0> 0.0555 39 H24 -1.7458 0.3178 2.5059 H 1 <0> 0.0636 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 2 16 6 8 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 12 1 21 8 10 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 16 1 27 11 17 1 28 12 13 1 29 12 14 1 30 14 15 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE ZINC49538668 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1237 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1207 3 C3 0.0045 -0.6034 -1.1592 C.2 1 <0> -0.1658 4 C4 -0.0456 -2.1107 -1.2545 C.3 1 <0> -0.0830 5 C5 -1.4611 -2.5079 -1.6305 C.3 1 <0> -0.0804 6 C6 -2.4852 -2.2056 -0.5914 C.2 1 <0> -0.0886 7 C7 -3.3818 -1.2743 -0.8036 C.2 1 <0> -0.1926 8 C8 -2.4864 -2.9685 0.6930 C.3 1 <0> -0.0642 9 H1 -2.0822 -3.9689 0.5385 H 1 <0> 0.0742 10 C9 -3.8076 -3.0454 1.4407 C.3 1 <0> -0.1273 11 C10 -3.0953 -2.5319 2.6957 C.3 1 <0> -0.0891 12 C11 -1.8233 -2.3150 1.8813 C.3 1 <0> -0.0859 13 H2 -0.9773 -2.8861 2.2637 H 1 <0> 0.0784 14 C12 -1.5097 -0.8040 1.7982 C.3 1 <0> -0.1057 15 C13 0.0246 -0.7177 1.3488 C.3 1 <0> -0.0865 16 C14 -2.9498 -3.5981 3.7833 C.3 1 <0> -0.1330 17 C15 -3.6864 -1.2260 3.2307 C.3 1 <0> -0.1354 18 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0625 19 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0585 20 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0607 21 H6 0.0433 -0.0134 -2.0631 H 1 <0> 0.1051 22 H7 0.6497 -2.4550 -2.0201 H 1 <0> 0.0695 23 H8 0.2174 -2.5499 -0.2923 H 1 <0> 0.0706 24 H9 -1.7345 -1.9853 -2.5471 H 1 <0> 0.0635 25 H10 -1.4775 -3.5793 -1.8302 H 1 <0> 0.0647 26 H11 -3.3794 -0.7242 -1.7330 H 1 <0> 0.0945 27 H12 -4.1233 -1.0567 -0.0492 H 1 <0> 0.0982 28 H13 -4.5594 -2.3546 1.0590 H 1 <0> 0.0794 29 H14 -4.1848 -4.0626 1.5454 H 1 <0> 0.0721 30 H15 -2.1510 -0.3291 1.0558 H 1 <0> 0.0782 31 H16 -1.6546 -0.3377 2.7727 H 1 <0> 0.0737 32 H17 0.4507 -1.7150 1.2395 H 1 <0> 0.0733 33 H18 0.5985 -0.1388 2.0723 H 1 <0> 0.0680 34 H19 -2.6913 -4.5524 3.3243 H 1 <0> 0.0549 35 H20 -2.1627 -3.3038 4.4776 H 1 <0> 0.0562 36 H21 -3.8917 -3.6977 4.3228 H 1 <0> 0.0558 37 H22 -4.5920 -1.4425 3.7975 H 1 <0> 0.0530 38 H23 -2.9597 -0.7373 3.8797 H 1 <0> 0.0595 39 H24 -3.9286 -0.5680 2.3962 H 1 <0> 0.0573 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 21 1 9 4 5 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 2 16 6 8 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 12 1 21 8 10 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 16 1 27 11 17 1 28 12 13 1 29 12 14 1 30 14 15 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 @MOLECULE ZINC02020190 30 29 0 0 0 SMALL USER_CHARGES N-(1-formyl-2,3,4,5-tetrahydroxy-pentyl)acetamide @ATOM 1 C1 6.9288 4.8602 1.6442 C.3 1 <0> -0.1692 2 C2 6.0016 5.3831 0.5775 C.2 1 <0> 0.5209 3 O1 6.4540 5.8039 -0.4662 O.2 1 <0> -0.5405 4 N1 4.6696 5.3831 0.7832 N.am 1 <0> -0.7164 5 C3 3.7683 5.8915 -0.2537 C.3 1 <0> 0.0612 6 H1 4.1371 5.6664 -1.1555 H 1 <0> 0.1138 7 C4 3.6431 7.3874 -0.1213 C.2 1 <0> 0.3318 8 O2 4.2988 7.9775 0.7034 O.2 1 <0> -0.4402 9 C5 2.3897 5.2480 -0.0914 C.3 1 <0> 0.0834 10 H2 1.9767 5.5143 0.8816 H 1 <0> 0.1249 11 C6 2.5220 3.7269 -0.1903 C.3 1 <0> 0.0495 12 H3 3.1526 3.3636 0.6211 H 1 <0> 0.1124 13 C7 1.1364 3.0865 -0.0853 C.3 1 <0> 0.0836 14 H4 0.5058 3.4499 -0.8967 H 1 <0> 0.1156 15 C8 1.2688 1.5655 -0.1842 C.3 1 <0> 0.0452 16 O3 -0.0321 0.9744 -0.2033 O.3 1 <0> -0.5646 17 O4 0.5455 3.4327 1.1688 O.3 1 <0> -0.5404 18 O5 3.1130 3.3807 -1.4444 O.3 1 <0> -0.5427 19 O6 1.5199 5.7185 -1.1229 O.3 1 <0> -0.5370 20 H5 6.3447 4.5283 2.5025 H 1 <0> 0.0763 21 H6 7.5018 4.0217 1.2484 H 1 <0> 0.0974 22 H7 7.6107 5.6525 1.9532 H 1 <0> 0.0982 23 H8 4.3078 5.0466 1.6179 H 1 <0> 0.4029 24 H9 2.9670 7.9317 -0.7639 H 1 <0> 0.1115 25 H10 1.8247 1.1925 0.6759 H 1 <0> 0.0480 26 H11 1.7994 1.3057 -1.1002 H 1 <0> 0.0637 27 H12 -0.0248 0.0094 -0.2650 H 1 <0> 0.3825 28 H13 1.0541 3.1400 1.9374 H 1 <0> 0.3729 29 H14 2.6044 3.6735 -2.2130 H 1 <0> 0.3775 30 H15 1.8256 5.5163 -2.0178 H 1 <0> 0.3778 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 2 13 7 24 1 14 9 10 1 15 9 11 1 16 9 19 1 17 11 12 1 18 11 13 1 19 11 18 1 20 13 14 1 21 13 15 1 22 13 17 1 23 15 16 1 24 15 25 1 25 15 26 1 26 16 27 1 27 17 28 1 28 18 29 1 29 19 30 1 @MOLECULE ZINC05167659 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1622 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0069 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1622 4 N1 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.0129 5 O1 -1.7669 -1.2067 -0.8943 O.2 1 <0> -0.1646 6 O2 -2.1120 -0.2341 0.9278 O.3 1 <0> -0.1577 7 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0992 8 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0737 9 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0860 10 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1349 11 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0859 12 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0737 13 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0992 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @MOLECULE ZINC04349248 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1425 1.3199 0.6432 C.ar 1 <0> -0.0709 2 C2 1.3369 2.0051 0.7075 C.ar 1 <0> -0.1309 3 C3 2.5393 1.3125 0.6981 C.ar 1 <0> 0.1090 4 C4 2.5451 -0.0798 0.6237 C.ar 1 <0> 0.0791 5 C5 1.3522 -0.7729 0.5590 C.ar 1 <0> -0.0907 6 C6 0.1407 -0.0752 0.5689 C.ar 1 <0> -0.0646 7 C7 -1.1363 -0.8103 0.5000 C.2 1 <0> 0.2051 8 C8 -2.2988 -0.1039 0.5050 C.2 1 <0> -0.3052 9 C9 -3.5336 -0.7918 0.4390 C.2 1 <0> 0.4239 10 O1 -4.5954 -0.1902 0.4410 O.2 1 <0> -0.4508 11 C10 -3.4873 -2.2621 0.3674 C.ar 1 <0> -0.2666 12 C11 -2.2318 -2.8943 0.3685 C.ar 1 <0> 0.1861 13 O2 -1.1068 -2.1506 0.4294 O.3 1 <0> -0.2179 14 C12 -2.1652 -4.2769 0.3017 C.ar 1 <0> -0.1864 15 C13 -3.3304 -5.0254 0.2344 C.ar 1 <0> 0.2130 16 C14 -4.5735 -4.4027 0.2331 C.ar 1 <0> -0.1644 17 C15 -4.6600 -3.0240 0.2988 C.ar 1 <0> 0.2469 18 O3 -5.8725 -2.4143 0.2982 O.3 1 <0> -0.4689 19 C16 -5.8297 -5.2320 0.1595 C.3 1 <0> 0.1502 20 H1 -6.6873 -4.6180 0.4342 H 1 <0> 0.1005 21 C17 -6.0128 -5.7558 -1.2673 C.3 1 <0> 0.0937 22 H2 -5.1370 -6.3364 -1.5574 H 1 <0> 0.0869 23 C18 -7.2579 -6.6465 -1.3201 C.3 1 <0> 0.0370 24 H3 -7.3627 -7.0678 -2.3199 H 1 <0> 0.0692 25 C19 -7.1055 -7.7791 -0.3002 C.3 1 <0> 0.0493 26 H4 -6.2519 -8.4005 -0.5707 H 1 <0> 0.0833 27 C20 -6.8802 -7.1772 1.0893 C.3 1 <0> 0.1072 28 H5 -6.7285 -7.9786 1.8124 H 1 <0> 0.1200 29 O4 -5.7255 -6.3358 1.0612 O.3 1 <0> -0.3454 30 C21 -8.1036 -6.3514 1.4922 C.3 1 <0> 0.0326 31 O5 -7.9601 -5.9166 2.8458 O.3 1 <0> -0.5709 32 O6 -8.2919 -8.5756 -0.2902 O.3 1 <0> -0.5536 33 O7 -8.4151 -5.8695 -1.0050 O.3 1 <0> -0.5408 34 O8 -6.1737 -4.6543 -2.1633 O.3 1 <0> -0.5476 35 O9 -3.2568 -6.3794 0.1687 O.3 1 <0> -0.4828 36 O10 3.7254 -0.7554 0.6143 O.3 1 <0> -0.4831 37 O11 3.7136 1.9925 0.7612 O.3 1 <0> -0.4849 38 H6 -0.7920 1.8613 0.6548 H 1 <0> 0.1451 39 H7 1.3369 3.0836 0.7649 H 1 <0> 0.1465 40 H8 1.3552 -1.8513 0.5006 H 1 <0> 0.1466 41 H9 -2.2794 0.9746 0.5592 H 1 <0> 0.1646 42 H10 -1.2052 -4.7717 0.3016 H 1 <0> 0.1540 43 H11 -6.2011 -2.1933 -0.5840 H 1 <0> 0.4068 44 H12 -8.1871 -5.4831 0.8386 H 1 <0> 0.0877 45 H13 -9.0011 -6.9630 1.4002 H 1 <0> 0.0590 46 H14 -8.7012 -5.3863 3.1692 H 1 <0> 0.3804 47 H15 -8.4980 -8.9848 -1.1418 H 1 <0> 0.3848 48 H16 -9.2416 -6.3713 -1.0197 H 1 <0> 0.3818 49 H17 -6.2948 -4.9132 -3.0871 H 1 <0> 0.3833 50 H18 -3.2581 -6.8157 1.0317 H 1 <0> 0.4070 51 H19 4.0467 -0.9980 1.4935 H 1 <0> 0.3915 52 H20 4.0334 2.1425 1.6614 H 1 <0> 0.3944 @BOND 1 1 6 ar 2 1 2 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 37 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC00967189 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1017 2 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.6323 3 C2 -0.9614 2.9758 -1.5576 C.3 1 <0> 0.0143 4 C3 -1.7300 2.8572 -2.8590 C.2 1 <0> 0.5119 5 O1 -2.1474 3.7675 -3.5477 O.2 1 <0> -0.4865 6 N2 -1.8538 1.5539 -3.0937 N.2 1 <0> -0.6672 7 C4 -1.2877 0.8177 -2.1610 C.2 1 <0> 0.6665 8 N3 -1.2732 -0.5444 -2.1751 N.pl3 1 <0> -0.8087 9 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0785 10 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0736 11 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0738 12 H4 -1.5616 3.4810 -0.8009 H 1 <0> 0.1151 13 H5 -0.0180 3.4987 -1.7141 H 1 <0> 0.1149 14 H6 -1.6947 -1.0264 -2.9038 H 1 <0> 0.4306 15 H7 -0.8415 -1.0324 -1.4565 H 1 <0> 0.4137 @BOND 1 1 9 1 2 1 10 1 3 1 11 1 4 1 2 1 5 2 7 1 6 2 3 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 5 2 11 4 6 1 12 6 7 2 13 7 8 1 14 8 15 1 15 8 14 1 @MOLECULE ZINC00406915 15 15 0 0 0 SMALL USER_CHARGES 4-chloro-2-hydroxy-benzoic acid @ATOM 1 C1 -1.2142 1.7491 0.0173 C.ar 1 <0> -0.1393 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0523 3 C3 1.1877 1.7919 0.0003 C.ar 1 <0> -0.1369 4 C4 1.1586 3.1944 0.0082 C.ar 1 <0> 0.1495 5 C5 -0.0591 3.8560 0.0234 C.ar 1 <0> -0.1588 6 C6 -1.2391 3.1356 0.0304 C.ar 1 <0> -0.0215 7 Cl1 -2.7605 3.9714 0.0483 Cl 1 <0> -0.0862 8 O1 2.3172 3.8998 0.0014 O.3 1 <0> -0.4716 9 C7 2.4763 1.0778 -0.0163 C.2 1 <0> 0.4881 10 O2 3.5178 1.7038 -0.0229 O.co2 1 <0> -0.6120 11 H1 -2.1411 1.1948 0.0183 H 1 <0> 0.1301 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1444 13 H3 -0.0863 4.9357 0.0295 H 1 <0> 0.1329 14 H4 2.6450 4.1091 -0.8840 H 1 <0> 0.3884 15 O3 2.4999 -0.2696 -0.0243 O.co2 1 <0> -0.7548 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 8 14 1 14 9 10 2 15 9 15 1 @MOLECULE ZINC00113781 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.0754 2 C2 1.1703 2.0860 0.0021 C.ar 1 <0> -0.1435 3 C3 2.3786 1.4101 -0.0131 C.ar 1 <0> 0.1046 4 C4 2.3962 0.0256 -0.0207 C.ar 1 <0> -0.1462 5 C5 1.2079 -0.6800 -0.0132 C.ar 1 <0> -0.1123 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1211 7 C7 -1.2930 -0.7747 0.0103 C.3 1 <0> -0.0837 8 C8 -1.7450 -1.0277 -1.4294 C.3 1 <0> -0.0445 9 H1 -1.8071 -0.0792 -1.9627 H 1 <0> 0.1345 10 C9 -3.0990 -1.6893 -1.4218 C.2 1 <0> 0.4906 11 O1 -4.0839 -1.0584 -1.0775 O.co2 1 <0> -0.6331 12 O2 -3.2096 -2.8555 -1.7599 O.co2 1 <0> -0.6708 13 N1 -0.7756 -1.9041 -2.1001 N.4 1 <0> -0.6139 14 F1 3.5396 2.1009 -0.0209 F 1 <0> -0.1341 15 H2 -0.9592 1.9052 0.0260 H 1 <0> 0.1421 16 H3 1.1554 3.1659 0.0077 H 1 <0> 0.1421 17 H4 3.3381 -0.5027 -0.0329 H 1 <0> 0.1411 18 H5 1.2213 -1.7599 -0.0195 H 1 <0> 0.1331 19 H6 -1.1453 -1.7280 0.5176 H 1 <0> 0.0936 20 H7 -2.0553 -0.1984 0.5345 H 1 <0> 0.1214 21 H8 0.1310 -1.4612 -2.1052 H 1 <0> 0.4113 22 H9 -0.7181 -2.7822 -1.6064 H 1 <0> 0.4309 23 H10 -1.0737 -2.0710 -3.0495 H 1 <0> 0.4332 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC00407084 18 18 0 0 0 SMALL USER_CHARGES 2-hydroxy-4-methyl-benzoic acid @ATOM 1 C1 3.6687 2.2050 -0.0226 C.3 1 <0> -0.1070 2 C2 2.3796 1.4245 -0.0135 C.ar 1 <0> -0.0823 3 C3 1.1679 2.0965 0.0022 C.ar 1 <0> -0.1510 4 C4 -0.0169 1.3935 0.0097 C.ar 1 <0> -0.0607 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1481 6 C6 1.2302 -0.6800 -0.0133 C.ar 1 <0> 0.1388 7 C7 2.4131 0.0444 -0.0207 C.ar 1 <0> -0.1679 8 O1 1.2617 -2.0360 -0.0205 O.3 1 <0> -0.4776 9 C8 -1.2616 -0.7627 0.0095 C.2 1 <0> 0.4883 10 O2 -1.2410 -1.9776 0.0028 O.co2 1 <0> -0.6167 11 H1 3.9691 2.3984 -1.0524 H 1 <0> 0.0653 12 H2 3.5238 3.1519 0.4975 H 1 <0> 0.0629 13 H3 4.4456 1.6293 0.4805 H 1 <0> 0.0614 14 H4 1.1522 3.1763 0.0078 H 1 <0> 0.1173 15 H5 -0.9590 1.9215 0.0170 H 1 <0> 0.1332 16 H6 3.3616 -0.4719 -0.0326 H 1 <0> 0.1202 17 H7 1.2622 -2.4247 -0.9059 H 1 <0> 0.3842 18 O3 -2.4399 -0.1090 0.0238 O.co2 1 <0> -0.7603 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 7 16 1 16 8 17 1 17 9 10 2 18 9 18 1 @MOLECULE ZINC00113778 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.1121 2 C2 1.1703 2.0860 0.0021 C.ar 1 <0> -0.1461 3 C3 2.3786 1.4101 -0.0131 C.ar 1 <0> 0.1047 4 C4 2.3962 0.0256 -0.0207 C.ar 1 <0> -0.1435 5 C5 1.2079 -0.6800 -0.0132 C.ar 1 <0> -0.0755 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1210 7 C7 -1.2930 -0.7747 0.0103 C.3 1 <0> -0.0846 8 C8 -1.7450 -1.0277 -1.4294 C.3 1 <0> -0.0436 9 H1 -0.9463 -1.5260 -1.9787 H 1 <0> 0.1339 10 C9 -2.9724 -1.9021 -1.4241 C.2 1 <0> 0.4885 11 O1 -4.0810 -1.3964 -1.3808 O.co2 1 <0> -0.6664 12 O2 -2.8568 -3.1152 -1.4631 O.co2 1 <0> -0.6342 13 N1 -2.0591 0.2532 -2.0763 N.4 1 <0> -0.6154 14 F1 3.5396 2.1009 -0.0209 F 1 <0> -0.1340 15 H2 -0.9592 1.9052 0.0260 H 1 <0> 0.1335 16 H3 1.1554 3.1659 0.0077 H 1 <0> 0.1412 17 H4 3.3381 -0.5027 -0.0329 H 1 <0> 0.1422 18 H5 1.2213 -1.7599 -0.0195 H 1 <0> 0.1418 19 H6 -1.1453 -1.7280 0.5176 H 1 <0> 0.1178 20 H7 -2.0553 -0.1984 0.5345 H 1 <0> 0.0966 21 H8 -2.3573 0.0863 -3.0257 H 1 <0> 0.4316 22 H9 -2.7985 0.7145 -1.5677 H 1 <0> 0.4325 23 H10 -1.2374 0.8387 -2.0798 H 1 <0> 0.4119 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC84394822 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0448 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0822 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1050 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0555 5 H2 -2.0289 -0.1745 -0.6956 H 1 <0> 0.1052 6 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0610 7 H3 -0.8035 -2.4239 0.9643 H 1 <0> 0.1056 8 C5 -2.8346 -2.5943 0.2667 C.3 1 <0> 0.0130 9 H4 -3.4369 -2.2345 -0.5675 H 1 <0> 0.1299 10 C6 -2.8141 -4.1011 0.2584 C.2 1 <0> 0.3165 11 O1 -3.2388 -4.7159 1.2070 O.2 1 <0> -0.4439 12 O2 -3.3987 -2.1323 1.4956 O.3 1 <0> -0.5220 13 O3 -0.8418 -2.5261 -1.0989 O.3 1 <0> -0.5283 14 O4 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5310 15 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5291 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5657 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0478 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0631 19 H7 -2.4197 -4.6311 -0.5960 H 1 <0> 0.1079 20 H8 -2.9129 -2.4154 2.2824 H 1 <0> 0.3777 21 H9 -1.3276 -2.2430 -1.8856 H 1 <0> 0.3773 22 H10 -1.5049 -0.3554 2.1543 H 1 <0> 0.3765 23 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3694 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 23 16 24 1 @MOLECULE ZINC84394823 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0478 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0799 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1190 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0534 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1133 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0612 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1126 8 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> 0.0132 9 H4 -3.2684 -2.2992 -1.0758 H 1 <0> 0.1305 10 C6 -2.8421 -4.0898 0.0041 C.2 1 <0> 0.3166 11 O1 -3.4556 -4.6310 0.8923 O.2 1 <0> -0.4433 12 O2 -3.6489 -2.0340 0.9375 O.3 1 <0> -0.5214 13 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5407 14 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5316 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5431 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5660 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0552 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 19 H7 -2.2869 -4.6826 -0.7078 H 1 <0> 0.1078 20 H8 -3.3353 -2.2502 1.8263 H 1 <0> 0.3775 21 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3809 22 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3712 23 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3680 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3821 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 19 1 19 12 20 1 20 13 21 1 21 14 22 1 22 15 23 1 23 16 24 1 @MOLECULE ZINC00119975 22 22 0 0 0 SMALL USER_CHARGES (2S)-2-benzamido-2-hydroxy-acetic acid @ATOM 1 C1 0.0453 6.1423 -5.6007 C.ar 1 <0> -0.1008 2 C2 1.1269 6.7348 -4.9735 C.ar 1 <0> -0.1314 3 C3 1.5700 6.2567 -3.7576 C.ar 1 <0> -0.0620 4 C4 0.9249 5.1725 -3.1605 C.ar 1 <0> -0.1278 5 C5 -0.1621 4.5758 -3.8013 C.ar 1 <0> -0.0848 6 C6 -0.5987 5.0673 -5.0142 C.ar 1 <0> -0.1282 7 C7 1.3946 4.6545 -1.8579 C.2 1 <0> 0.5574 8 O1 2.3446 5.1730 -1.3045 O.2 1 <0> -0.5412 9 N1 0.7695 3.6075 -1.2839 N.am 1 <0> -0.7159 10 C8 1.2350 3.0943 0.0069 C.3 1 <0> 0.2800 11 H1 2.2620 3.4172 0.1773 H 1 <0> 0.1245 12 C9 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4404 13 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6169 14 O3 0.3980 3.5983 1.0497 O.3 1 <0> -0.5631 15 H2 -0.2981 6.5209 -6.5521 H 1 <0> 0.1243 16 H3 1.6252 7.5736 -5.4365 H 1 <0> 0.1272 17 H4 2.4144 6.7200 -3.2690 H 1 <0> 0.1357 18 H5 -0.6628 3.7337 -3.3467 H 1 <0> 0.1299 19 H6 -1.4424 4.6093 -5.5090 H 1 <0> 0.1280 20 H7 0.0114 3.1938 -1.7255 H 1 <0> 0.4007 21 H8 -0.5323 3.3492 0.9623 H 1 <0> 0.3773 22 O4 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7534 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 20 1 17 10 11 1 18 10 12 1 19 10 14 1 20 12 13 2 21 12 22 1 22 14 21 1 @MOLECULE ZINC00119971 22 22 0 0 0 SMALL USER_CHARGES (2R)-2-benzamido-2-hydroxy-acetic acid @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.1012 2 C2 1.1684 2.0935 0.0021 C.ar 1 <0> -0.1283 3 C3 2.3774 1.4292 -0.0131 C.ar 1 <0> -0.0847 4 C4 2.4034 0.0337 -0.0208 C.ar 1 <0> -0.1263 5 C5 1.2043 -0.6806 -0.0131 C.ar 1 <0> -0.0621 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1311 7 C7 3.6955 -0.6847 -0.0375 C.2 1 <0> 0.5598 8 O1 3.7151 -1.9000 -0.0447 O.2 1 <0> -0.5400 9 N1 4.8516 0.0080 -0.0449 N.am 1 <0> -0.7118 10 C8 6.1319 -0.7039 -0.0615 C.3 1 <0> 0.2760 11 H1 5.9926 -1.6920 -0.5001 H 1 <0> 0.1262 12 C9 7.1285 0.0738 -0.8818 C.2 1 <0> 0.4374 13 O2 8.0581 0.6242 -0.3405 O.co2 1 <0> -0.6206 14 O3 6.6184 -0.8404 1.2752 O.3 1 <0> -0.5593 15 H2 -0.9606 1.9042 0.0169 H 1 <0> 0.1242 16 H3 1.1468 3.1732 0.0082 H 1 <0> 0.1276 17 H4 3.3017 1.9878 -0.0193 H 1 <0> 0.1282 18 H5 1.2176 -1.7605 -0.0194 H 1 <0> 0.1357 19 H6 -0.9265 -0.5556 0.0076 H 1 <0> 0.1272 20 H7 4.8360 0.9778 -0.0392 H 1 <0> 0.3961 21 H8 6.7657 0.0012 1.7280 H 1 <0> 0.3718 22 O4 6.9836 0.1552 -2.2138 O.co2 1 <0> -0.7449 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 20 1 17 10 11 1 18 10 12 1 19 10 14 1 20 12 13 2 21 12 22 1 22 14 21 1 @MOLECULE ZINC16347026 52 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z)-16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid @ATOM 1 C1 -5.5175 8.2535 1.9390 C.3 1 <0> -0.1511 2 C2 -4.8356 7.0503 1.2846 C.3 1 <0> -0.1134 3 C3 -4.1524 7.4934 -0.0107 C.3 1 <0> -0.0134 4 H1 -4.6009 8.3508 -0.5126 H 1 <0> 0.1225 5 C4 -3.5083 6.4136 -0.8825 C.3 1 <0> -0.0014 6 H2 -3.5300 6.5536 -1.9632 H 1 <0> 0.1233 7 O1 -2.7358 7.3318 -0.1065 O.3 1 <0> -0.3505 8 C5 -3.5901 4.9643 -0.3990 C.3 1 <0> -0.0880 9 C6 -3.0105 4.0512 -1.4485 C.2 1 <0> -0.1678 10 C7 -2.1111 3.1587 -1.1157 C.2 1 <0> -0.1367 11 C8 -1.7658 2.9416 0.3350 C.3 1 <0> -0.0852 12 C9 -1.9206 1.4816 0.6751 C.2 1 <0> -0.1603 13 C10 -0.9258 0.8273 1.2214 C.2 1 <0> -0.1417 14 C11 0.3190 1.5641 1.6441 C.3 1 <0> -0.0857 15 C12 0.6644 1.1938 3.0634 C.2 1 <0> -0.1630 16 C13 1.8625 0.7492 3.3513 C.2 1 <0> -0.1395 17 C14 2.9424 0.7586 2.3002 C.3 1 <0> -0.0845 18 C15 4.1547 1.4786 2.8319 C.2 1 <0> -0.1716 19 C16 5.3286 0.8980 2.7981 C.2 1 <0> -0.1381 20 C17 5.5006 -0.4121 2.0735 C.3 1 <0> -0.1048 21 C18 6.6525 -0.2942 1.0733 C.3 1 <0> -0.0920 22 C19 6.8272 -1.6243 0.3376 C.3 1 <0> -0.1582 23 C20 7.9617 -1.5082 -0.6475 C.2 1 <0> 0.4572 24 O2 8.5683 -0.4684 -0.7505 O.co2 1 <0> -0.6420 25 H3 -6.0043 7.9378 2.8618 H 1 <0> 0.0600 26 H4 -4.7716 9.0158 2.1641 H 1 <0> 0.0565 27 H5 -6.2624 8.6641 1.2574 H 1 <0> 0.0574 28 H6 -5.5815 6.2880 1.0595 H 1 <0> 0.0805 29 H7 -4.0907 6.6397 1.9662 H 1 <0> 0.0740 30 H8 -4.6323 4.6987 -0.2219 H 1 <0> 0.0877 31 H9 -3.0255 4.8579 0.5272 H 1 <0> 0.0888 32 H10 -3.3365 4.1327 -2.4749 H 1 <0> 0.1131 33 H11 -1.6171 2.5786 -1.8811 H 1 <0> 0.1135 34 H12 -2.4347 3.5331 0.9602 H 1 <0> 0.0805 35 H13 -0.7353 3.2489 0.5132 H 1 <0> 0.0865 36 H14 -2.8516 0.9748 0.4685 H 1 <0> 0.1088 37 H15 -0.9960 -0.2408 1.3648 H 1 <0> 0.1108 38 H16 1.1440 1.2908 0.9862 H 1 <0> 0.0882 39 H17 0.1445 2.6382 1.5810 H 1 <0> 0.0814 40 H18 -0.0758 1.2950 3.8433 H 1 <0> 0.1069 41 H19 2.0764 0.3759 4.3419 H 1 <0> 0.1086 42 H20 3.2111 -0.2668 2.0462 H 1 <0> 0.0875 43 H21 2.5778 1.2699 1.4093 H 1 <0> 0.0808 44 H22 4.0559 2.4733 3.2408 H 1 <0> 0.1048 45 H23 6.1730 1.3582 3.2896 H 1 <0> 0.1078 46 H24 5.7240 -1.1991 2.7938 H 1 <0> 0.0657 47 H25 4.5812 -0.6566 1.5416 H 1 <0> 0.0712 48 H26 6.4292 0.4928 0.3531 H 1 <0> 0.0602 49 H27 7.5719 -0.0497 1.6052 H 1 <0> 0.0600 50 H28 7.0505 -2.4113 1.0579 H 1 <0> 0.0621 51 H29 5.9077 -1.8688 -0.1943 H 1 <0> 0.0618 52 O3 8.2984 -2.5600 -1.4104 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 7 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 8 1 14 8 9 1 15 8 30 1 16 8 31 1 17 9 10 2 18 9 32 1 19 10 11 1 20 10 33 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 13 2 25 12 36 1 26 13 14 1 27 13 37 1 28 14 15 1 29 14 38 1 30 14 39 1 31 15 16 2 32 15 40 1 33 16 17 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 2 39 18 44 1 40 19 20 1 41 19 45 1 42 20 21 1 43 20 46 1 44 20 47 1 45 21 22 1 46 21 48 1 47 21 49 1 48 22 23 1 49 22 50 1 50 22 51 1 51 23 24 2 52 23 52 1 @MOLECULE ZINC08579298 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3618 0.0095 C.ar 1 <0> -0.1508 2 C2 1.1690 2.0844 0.0021 C.ar 1 <0> -0.0630 3 C3 2.3863 1.4388 -0.0135 C.ar 1 <0> -0.1647 4 C4 2.4301 0.0483 -0.0214 C.ar 1 <0> 0.1839 5 C5 1.2262 -0.6809 -0.0133 C.ar 1 <0> -0.1360 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0548 7 C7 1.2826 -2.1439 -0.0217 C.2 1 <0> -0.0153 8 C8 2.4979 -2.7451 -0.0370 C.2 1 <0> -0.2166 9 C9 3.6756 -1.9674 -0.0446 C.2 1 <0> 0.5339 10 N1 3.6338 -0.6236 -0.0365 N.am 1 <0> -0.6314 11 O1 4.7578 -2.5281 -0.0579 O.2 1 <0> -0.5392 12 H1 -0.9616 1.8841 0.0259 H 1 <0> 0.1312 13 H2 1.1368 3.1640 0.0082 H 1 <0> 0.1332 14 H3 3.3029 2.0100 -0.0199 H 1 <0> 0.1346 15 H4 -0.9244 -0.5590 0.0083 H 1 <0> 0.1363 16 H5 0.3763 -2.7312 -0.0155 H 1 <0> 0.1473 17 H6 2.5648 -3.8230 -0.0431 H 1 <0> 0.1557 18 H7 4.4625 -0.1195 -0.0424 H 1 <0> 0.4156 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 am 18 9 11 2 19 10 18 1 @MOLECULE ZINC12496167 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3699 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5025 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4203 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2417 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0982 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5789 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5201 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6469 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4377 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2601 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4358 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.2888 13 H2 0.4115 -2.8799 -0.6149 H 1 <0> 0.1146 14 C7 -0.0199 -3.5027 1.4278 C.3 1 <0> -0.1872 15 C8 0.1271 -5.0407 1.4085 C.3 1 <0> 0.0793 16 H3 -0.5652 -5.4994 2.1144 H 1 <0> 0.0888 17 C9 -0.2369 -5.4344 -0.0402 C.3 1 <0> 0.0845 18 H4 0.6637 -5.5175 -0.6486 H 1 <0> 0.1026 19 O2 -1.0678 -4.3539 -0.5208 O.3 1 <0> -0.3389 20 C10 -1.0120 -6.7535 -0.0549 C.3 1 <0> 0.1417 21 O3 -1.2372 -7.1585 -1.4067 O.3 1 <0> -0.7603 22 P1 -2.0256 -8.5065 -1.7983 P.3 1 <0> 2.2897 23 O4 -1.3578 -9.7141 -1.1035 O.2 1 <0> -1.1042 24 O5 -3.4961 -8.3955 -1.3373 O.3 1 <0> -1.1156 25 O6 -1.9777 -8.7118 -3.3945 O.3 1 <0> -1.0975 26 P2 -2.2832 -9.9541 -4.3720 P.3 1 <0> 2.3456 27 O7 -1.7367 -11.2535 -3.7397 O.2 1 <0> -1.1160 28 O8 -3.8088 -10.0839 -4.5785 O.3 1 <0> -1.1400 29 O9 -1.5684 -9.7070 -5.7933 O.3 1 <0> -1.1049 30 P3 -1.2264 -10.6505 -7.0523 P.3 1 <0> 2.2213 31 O10 -0.7405 -12.0490 -6.5400 O.2 1 <0> -1.1973 32 O11 -2.5101 -10.8336 -7.9316 O.3 1 <0> -1.2115 33 O12 -0.0959 -9.9870 -7.9103 O.3 1 <0> -1.2133 34 O13 1.4717 -5.4189 1.7103 O.3 1 <0> -0.5450 35 H5 0.9226 1.8343 0.0031 H 1 <0> 0.2141 36 H6 -3.3208 -3.1115 0.0163 H 1 <0> 0.2350 37 H7 0.9335 -3.0308 1.6652 H 1 <0> 0.0979 38 H8 -0.7850 -3.2011 2.1433 H 1 <0> 0.0877 39 H9 -0.4349 -7.5197 0.4626 H 1 <0> 0.0772 40 H10 -1.9694 -6.6179 0.4481 H 1 <0> 0.0580 41 H11 1.7706 -5.1426 2.5874 H 1 <0> 0.3752 @BOND 1 1 2 2 2 1 35 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 36 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 37 1 21 14 38 1 22 15 16 1 23 15 17 1 24 15 34 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 39 1 30 20 40 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 29 30 1 40 30 31 2 41 30 32 1 42 30 33 1 43 34 41 1 @MOLECULE ZINC00409232 15 15 0 0 0 SMALL USER_CHARGES 3-chloro-2-hydroxy-benzoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1392 2 C2 -0.0166 1.3737 0.0096 C.ar 1 <0> -0.0599 3 C3 1.1850 2.0873 0.0020 C.ar 1 <0> -0.1317 4 C4 2.4029 1.3932 -0.0134 C.ar 1 <0> 0.1487 5 C5 2.4029 0.0054 -0.0204 C.ar 1 <0> -0.0812 6 C6 1.2072 -0.6870 -0.0127 C.ar 1 <0> -0.1031 7 Cl1 3.9068 -0.8616 -0.0394 Cl 1 <0> -0.0784 8 O1 3.5759 2.0748 -0.0205 O.3 1 <0> -0.4646 9 C7 1.1719 3.5613 0.0095 C.2 1 <0> 0.4898 10 O2 2.2187 4.1782 0.0028 O.co2 1 <0> -0.6107 11 H1 -0.9273 -0.5542 0.0079 H 1 <0> 0.1285 12 H2 -0.9588 1.9016 0.0169 H 1 <0> 0.1401 13 H3 1.2121 -1.7669 -0.0178 H 1 <0> 0.1285 14 H4 3.9080 2.2769 -0.9059 H 1 <0> 0.3872 15 O3 -0.0010 4.2245 0.0238 O.co2 1 <0> -0.7542 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 13 1 13 8 14 1 14 9 10 2 15 9 15 1 @MOLECULE ZINC05447652 36 36 0 0 0 SMALL USER_CHARGES methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate @ATOM 1 C1 -0.4801 3.0249 6.4934 C.3 1 <0> -0.1482 2 C2 -0.8338 3.9912 5.3611 C.3 1 <0> -0.0988 3 C3 -0.1437 3.5549 4.0944 C.2 1 <0> -0.1527 4 C4 -0.8431 3.3422 3.0074 C.2 1 <0> -0.1685 5 C5 -0.1530 2.9059 1.7407 C.3 1 <0> -0.0831 6 C6 -0.7898 1.6107 1.2331 C.3 1 <0> -0.1316 7 H1 -0.7870 0.9289 1.9647 H 1 <0> 0.0979 8 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0759 9 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0975 10 C8 -0.8167 1.6262 -1.2018 C.3 1 <0> -0.1185 11 C9 -2.2793 1.5100 -0.7055 C.3 1 <0> -0.1764 12 C10 -2.2099 1.8770 0.7663 C.2 1 <0> 0.3747 13 O1 -3.1163 2.3027 1.4412 O.2 1 <0> -0.4341 14 C11 1.4129 1.6413 -0.0026 C.3 1 <0> -0.1106 15 C12 2.1709 1.0573 -1.1669 C.2 1 <0> 0.4589 16 O2 1.6267 0.2769 -1.9117 O.2 1 <0> -0.5031 17 O3 3.4505 1.4042 -1.3764 O.3 1 <0> -0.3611 18 C13 4.1183 0.8026 -2.5168 C.3 1 <0> 0.0349 19 H3 -0.8079 2.0196 6.2288 H 1 <0> 0.0544 20 H4 0.5988 3.0262 6.6485 H 1 <0> 0.0547 21 H5 -0.9793 3.3404 7.4096 H 1 <0> 0.0560 22 H6 -0.5060 4.9965 5.6257 H 1 <0> 0.0705 23 H7 -1.9127 3.9898 5.2060 H 1 <0> 0.0660 24 H8 0.9275 3.4176 4.0829 H 1 <0> 0.1077 25 H9 -1.9143 3.4795 3.0189 H 1 <0> 0.1186 26 H10 0.9044 2.7358 1.9431 H 1 <0> 0.0834 27 H11 -0.2576 3.6832 0.9837 H 1 <0> 0.0768 28 H12 -0.5581 2.6651 -1.4062 H 1 <0> 0.0738 29 H13 -0.6558 1.0049 -2.0828 H 1 <0> 0.0914 30 H14 -2.8591 2.1356 -1.2275 H 1 <0> 0.0856 31 H15 -2.6432 0.4899 -0.8287 H 1 <0> 0.1054 32 H16 1.3792 2.7266 -0.0986 H 1 <0> 0.1126 33 H17 1.9138 1.3742 0.9278 H 1 <0> 0.1115 34 H18 4.1233 -0.2816 -2.4046 H 1 <0> 0.0638 35 H19 3.5887 1.0708 -3.4310 H 1 <0> 0.0639 36 H20 5.1441 1.1671 -2.5710 H 1 <0> 0.1024 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 24 1 10 4 5 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 2 28 14 15 1 29 14 32 1 30 14 33 1 31 15 16 2 32 15 17 1 33 17 18 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE ZINC12494139 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5240 0.0104 C.3 1 <0> -0.1477 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0444 3 C3 -1.3834 -0.5970 -0.0032 C.3 1 <0> -0.1008 4 C4 -1.9987 -0.5972 1.4006 C.3 1 <0> -0.1097 5 C5 -1.1673 0.1518 2.4250 C.3 1 <0> -0.0698 6 H1 -1.1242 1.2058 2.1101 H 1 <0> 0.0756 7 C6 0.2609 -0.3592 2.5175 C.3 1 <0> -0.0572 8 H2 0.8896 0.3561 3.0580 H 1 <0> 0.0741 9 C7 0.8292 -0.6213 1.1445 C.3 1 <0> -0.0814 10 H3 0.8522 -1.7218 0.9988 H 1 <0> 0.0794 11 C8 2.2405 -0.1075 0.8521 C.3 1 <0> -0.1130 12 C9 2.3120 -0.0850 -0.6986 C.3 1 <0> -0.1564 13 C10 0.8835 -0.4361 -1.2005 C.3 1 <0> 0.0982 14 H4 0.6231 0.1440 -2.0800 H 1 <0> 0.0595 15 O1 0.7570 -1.8351 -1.4362 O.3 1 <0> -0.5562 16 C11 0.2753 -1.7065 3.2634 C.3 1 <0> -0.0872 17 C12 -0.4351 -1.5932 4.5737 C.2 1 <0> -0.1382 18 C13 -1.3861 -0.7357 4.7904 C.2 1 <0> -0.1128 19 C14 -1.8653 0.2495 3.7719 C.3 1 <0> -0.0144 20 C15 -3.3794 0.1283 3.5956 C.3 1 <0> -0.0995 21 C16 -4.1035 0.2784 4.9330 C.3 1 <0> -0.1716 22 C17 -3.5456 -0.7094 5.9300 C.2 1 <0> 0.3658 23 O2 -4.2750 -1.4631 6.5309 O.2 1 <0> -0.4576 24 C18 -2.0483 -0.7330 6.1599 C.3 1 <0> -0.1345 25 C19 -1.5670 1.6568 4.3075 C.3 1 <0> -0.1471 26 H5 0.9736 1.9021 -0.2356 H 1 <0> 0.0593 27 H6 -0.7370 1.8816 -0.7272 H 1 <0> 0.0568 28 H7 -0.3073 1.8780 1.0001 H 1 <0> 0.0694 29 H8 -2.0278 -0.0222 -0.6840 H 1 <0> 0.0557 30 H9 -1.3470 -1.6282 -0.3823 H 1 <0> 0.0731 31 H10 -2.9983 -0.1440 1.3421 H 1 <0> 0.0641 32 H11 -2.1328 -1.6354 1.7328 H 1 <0> 0.0577 33 H12 2.3851 0.8875 1.2592 H 1 <0> 0.0657 34 H13 2.9820 -0.7987 1.2496 H 1 <0> 0.0625 35 H14 2.6048 0.9030 -1.0468 H 1 <0> 0.0709 36 H15 3.0229 -0.8338 -1.0465 H 1 <0> 0.0668 37 H16 1.2872 -2.1587 -2.1773 H 1 <0> 0.3766 38 H17 -0.2176 -2.4582 2.6432 H 1 <0> 0.0767 39 H18 1.3109 -2.0078 3.4300 H 1 <0> 0.0697 40 H19 -0.1475 -2.2557 5.3793 H 1 <0> 0.1070 41 H20 -3.7266 0.9053 2.9102 H 1 <0> 0.0794 42 H21 -3.6179 -0.8496 3.1704 H 1 <0> 0.0714 43 H22 -4.0031 1.2917 5.3152 H 1 <0> 0.1008 44 H23 -5.1695 0.0698 4.7862 H 1 <0> 0.0875 45 H24 -1.7752 -1.6400 6.7026 H 1 <0> 0.0932 46 H25 -1.7415 0.1412 6.7297 H 1 <0> 0.1083 47 H26 -1.9538 2.4003 3.6106 H 1 <0> 0.0598 48 H27 -2.0458 1.7850 5.2783 H 1 <0> 0.0566 49 H28 -0.4898 1.7842 4.4140 H 1 <0> 0.0584 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 19 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 16 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 18 2 35 17 40 1 36 18 24 1 37 18 19 1 38 19 20 1 39 19 25 1 40 20 21 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 2 47 22 24 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC04095989 26 26 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxyphosphonic acid @ATOM 1 C1 2.1547 -0.4063 1.2708 C.3 1 <0> -0.1440 2 C2 2.0623 1.1207 1.2420 C.3 1 <0> 0.0564 3 H1 3.0658 1.5453 1.2140 H 1 <0> 0.0653 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0890 5 H2 1.8247 1.2511 -0.8973 H 1 <0> 0.0694 6 C4 1.1461 3.0871 0.0077 C.3 1 <0> 0.1224 7 H3 2.1338 3.5444 -0.0493 H 1 <0> 0.0744 8 C5 0.4564 3.5173 1.3060 C.3 1 <0> 0.0533 9 H4 -0.5504 3.1008 1.3389 H 1 <0> 0.0796 10 C6 1.2643 3.0006 2.4993 C.3 1 <0> 0.2988 11 H5 2.2573 3.4500 2.4879 H 1 <0> 0.0464 12 O1 1.3833 1.5792 2.4128 O.3 1 <0> -0.3717 13 O2 0.5971 3.3500 3.7137 O.3 1 <0> -0.7300 14 P1 1.3773 3.6265 5.0946 P.3 1 <0> 2.1203 15 O3 2.2269 2.4601 5.4234 O.2 1 <0> -1.1525 16 O4 0.3852 4.9435 1.3590 O.3 1 <0> -0.5704 17 O5 0.3600 3.5018 -1.1113 O.3 1 <0> -0.5559 18 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5410 19 H6 2.6718 -0.7559 0.3772 H 1 <0> 0.0655 20 H7 2.7072 -0.7201 2.1565 H 1 <0> 0.0763 21 H8 1.1511 -0.8305 1.2994 H 1 <0> 0.0644 22 H9 -0.0408 5.2867 2.1564 H 1 <0> 0.3985 23 H10 0.2303 4.4584 -1.1679 H 1 <0> 0.3814 24 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.3698 25 O7 2.3010 4.9357 4.9363 O.3 1 <0> -1.1925 26 O8 0.3095 3.8628 6.2763 O.3 1 <0> -1.1733 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 25 1 23 14 26 1 24 16 22 1 25 17 23 1 26 18 24 1 @MOLECULE ZINC00337821 15 14 0 0 0 SMALL USER_CHARGES 2,2-dimethylpropanedioic acid @ATOM 1 C1 -2.1344 1.7001 -1.2279 C.3 1 <0> -0.0932 2 C2 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1604 3 C3 -2.1226 1.6865 1.2706 C.3 1 <0> -0.0933 4 C4 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4718 5 O1 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6038 6 C5 -1.0761 3.5590 0.0265 C.2 1 <0> 0.4718 7 O2 0.0575 3.9772 0.0234 O.co2 1 <0> -0.6039 8 H1 -2.3191 0.6258 -1.2328 H 1 <0> 0.0420 9 H2 -3.0857 2.2322 -1.2205 H 1 <0> 0.0420 10 H3 -1.5707 1.9760 -2.1190 H 1 <0> 0.0311 11 H4 -1.5504 1.9527 2.1593 H 1 <0> 0.0311 12 H5 -3.0739 2.2186 1.2780 H 1 <0> 0.0420 13 H6 -2.3072 0.6122 1.2656 H 1 <0> 0.0420 14 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.8096 15 O4 -2.1080 4.4173 0.0361 O.co2 1 <0> -0.8096 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 14 1 13 6 7 2 14 6 15 1 @MOLECULE ZINC16052168 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1643 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0735 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1539 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0817 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1573 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1848 7 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0897 8 H3 2.1536 0.0321 -1.2676 H 1 <0> 0.0692 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1407 10 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7417 11 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.2061 12 O2 3.7126 3.1187 1.5723 O.2 1 <0> -1.1140 13 O3 1.6187 2.9082 2.9639 O.3 1 <0> -1.0954 14 O4 3.5595 1.2580 3.3477 O.3 1 <0> -0.8929 15 O5 3.4794 1.6166 -1.2718 O.3 1 <0> -0.5320 16 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7298 17 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.2130 18 O7 1.5806 3.1274 -5.2771 O.2 1 <0> -1.1169 19 O8 3.8371 2.9775 -4.1587 O.3 1 <0> -1.1075 20 O9 3.2409 1.3053 -6.0257 O.3 1 <0> -0.8883 21 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7399 22 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1993 23 O11 -2.1755 -0.8083 -3.8211 O.2 1 <0> -1.1063 24 O12 0.0522 -0.9561 -4.9962 O.3 1 <0> -1.0963 25 O13 -0.5944 -2.7707 -3.2856 O.3 1 <0> -0.8928 26 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7381 27 P4 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.2022 28 O15 -3.0266 3.4541 -2.3931 O.2 1 <0> -1.1096 29 O16 -2.8853 3.6266 0.1200 O.3 1 <0> -1.0937 30 O17 -1.7830 5.4460 -1.3333 O.3 1 <0> -0.8909 31 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7153 32 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.2325 33 O19 -2.2723 -0.4345 1.6104 O.2 1 <0> -1.1297 34 O20 -0.1521 -0.2388 2.9639 O.3 1 <0> -1.1162 35 O21 -2.0852 1.4070 3.4024 O.3 1 <0> -0.8813 36 H4 -0.5637 1.4603 -3.3734 H 1 <0> 0.0833 37 H5 1.3840 2.7187 -2.4952 H 1 <0> 0.0812 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0799 39 H7 3.9702 1.7867 4.0455 H 1 <0> 0.3921 40 H8 4.0086 1.3342 -0.5133 H 1 <0> 0.3580 41 H9 3.6267 1.8413 -6.7320 H 1 <0> 0.3911 42 H10 -0.9820 -3.3612 -3.9460 H 1 <0> 0.3952 43 H11 -2.5580 6.0243 -1.3294 H 1 <0> 0.3941 44 H12 -2.4825 0.8708 4.1022 H 1 <0> 0.3853 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 21 1 10 5 36 1 11 6 7 1 12 6 16 1 13 6 37 1 14 7 8 1 15 7 9 1 16 7 15 1 17 9 10 1 18 9 38 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 14 39 1 24 15 40 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 20 41 1 30 21 22 1 31 22 23 2 32 22 24 1 33 22 25 1 34 25 42 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 43 1 40 31 32 1 41 32 33 2 42 32 34 1 43 32 35 1 44 35 44 1 @MOLECULE ZINC05447659 36 36 0 0 0 SMALL USER_CHARGES methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate @ATOM 1 C1 4.4207 -4.0774 1.6754 C.3 1 <0> -0.1485 2 C2 5.1814 -2.7509 1.7262 C.3 1 <0> -0.0952 3 C3 4.5280 -1.7612 0.7963 C.2 1 <0> -0.1443 4 C4 4.1382 -0.5955 1.2494 C.2 1 <0> -0.1643 5 C5 3.4848 0.3942 0.3196 C.3 1 <0> -0.0769 6 C6 2.1274 0.8104 0.8898 C.3 1 <0> -0.1329 7 H1 2.2484 1.1546 1.8209 H 1 <0> 0.0981 8 C7 1.4904 1.8963 -0.0020 C.3 1 <0> -0.0764 9 H2 1.8881 1.8414 -1.0154 H 1 <0> 0.0977 10 C8 -0.0189 1.5447 0.0105 C.3 1 <0> -0.1193 11 C9 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1768 12 C10 1.1803 -0.3715 0.8866 C.2 1 <0> 0.3720 13 O1 1.3339 -1.4132 1.4777 O.2 1 <0> -0.4274 14 C11 1.7236 3.2861 0.5939 C.3 1 <0> -0.1088 15 C12 1.1090 4.3277 -0.3053 C.2 1 <0> 0.4602 16 O2 0.5427 3.9928 -1.3187 O.2 1 <0> -0.5026 17 O3 1.1908 5.6275 0.0197 O.3 1 <0> -0.3613 18 C13 0.5763 6.5750 -0.8928 C.3 1 <0> 0.0350 19 H3 3.3879 -3.9160 1.9841 H 1 <0> 0.0585 20 H4 4.4390 -4.4680 0.6580 H 1 <0> 0.0529 21 H5 4.8933 -4.7932 2.3480 H 1 <0> 0.0546 22 H6 6.2143 -2.9123 1.4175 H 1 <0> 0.0688 23 H7 5.1631 -2.3603 2.7437 H 1 <0> 0.0645 24 H8 4.3812 -2.0129 -0.2436 H 1 <0> 0.1047 25 H9 4.2850 -0.3438 2.2894 H 1 <0> 0.1093 26 H10 3.3425 -0.0654 -0.6585 H 1 <0> 0.0707 27 H11 4.1215 1.2731 0.2189 H 1 <0> 0.0838 28 H12 -0.5143 1.9305 -0.8804 H 1 <0> 0.0922 29 H13 -0.4971 1.9209 0.9149 H 1 <0> 0.0729 30 H14 -0.8657 -0.3512 0.3577 H 1 <0> 0.0843 31 H15 0.1554 -0.3772 -1.0106 H 1 <0> 0.1038 32 H16 1.2632 3.3403 1.5804 H 1 <0> 0.1096 33 H17 2.7946 3.4685 0.6822 H 1 <0> 0.1108 34 H18 1.0422 6.4887 -1.8744 H 1 <0> 0.0639 35 H19 -0.4891 6.3605 -0.9762 H 1 <0> 0.0639 36 H20 0.7144 7.5873 -0.5129 H 1 <0> 0.1023 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 24 1 10 4 5 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 2 28 14 15 1 29 14 32 1 30 14 33 1 31 15 16 2 32 15 17 1 33 17 18 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE ZINC04349421 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0410 1.5457 -0.5642 C.ar 1 <0> -0.0608 2 C2 1.1299 2.2665 -0.6436 C.ar 1 <0> -0.1496 3 C3 2.3503 1.6067 -0.7251 C.ar 1 <0> 0.1349 4 C4 2.3951 0.2177 -0.7270 C.ar 1 <0> -0.1473 5 C5 1.2290 -0.5110 -0.6483 C.ar 1 <0> -0.0616 6 C6 -0.0006 0.1486 -0.5657 C.ar 1 <0> -0.0838 7 C7 -1.2520 -0.6276 -0.4804 C.2 1 <0> 0.2074 8 C8 -1.1803 -1.9860 -0.4784 C.2 1 <0> -0.3101 9 C9 -2.3703 -2.7474 -0.3966 C.2 1 <0> 0.4239 10 O1 -2.3432 -3.9675 -0.3921 O.2 1 <0> -0.4525 11 C10 -3.6426 -2.0099 -0.3167 C.ar 1 <0> -0.2664 12 C11 -3.6048 -0.6047 -0.3261 C.ar 1 <0> 0.1859 13 O2 -2.4177 0.0336 -0.4021 O.3 1 <0> -0.2180 14 C12 -4.7904 0.1091 -0.2517 C.ar 1 <0> -0.1866 15 C13 -6.0007 -0.5623 -0.1684 C.ar 1 <0> 0.2125 16 C14 -6.0409 -1.9520 -0.1590 C.ar 1 <0> -0.1648 17 C15 -4.8683 -2.6815 -0.2325 C.ar 1 <0> 0.2467 18 O3 -4.9054 -4.0381 -0.2236 O.3 1 <0> -0.4689 19 C16 -7.3654 -2.6651 -0.0681 C.3 1 <0> 0.1502 20 H1 -7.2335 -3.7128 -0.3382 H 1 <0> 0.1004 21 C17 -7.8990 -2.5704 1.3637 C.3 1 <0> 0.0938 22 H2 -7.9927 -1.5225 1.6490 H 1 <0> 0.0869 23 C18 -9.2724 -3.2448 1.4342 C.3 1 <0> 0.0370 24 H3 -9.6830 -3.1321 2.4376 H 1 <0> 0.0691 25 C19 -10.2081 -2.5799 0.4199 C.3 1 <0> 0.0494 26 H4 -10.3485 -1.5323 0.6861 H 1 <0> 0.0833 27 C20 -9.5854 -2.6743 -0.9754 C.3 1 <0> 0.1071 28 H5 -10.2267 -2.1652 -1.6949 H 1 <0> 0.1200 29 O4 -8.2973 -2.0557 -0.9638 O.3 1 <0> -0.3453 30 C21 -9.4415 -4.1451 -1.3715 C.3 1 <0> 0.0326 31 O5 -9.0043 -4.2322 -2.7292 O.3 1 <0> -0.5709 32 O6 -11.4715 -3.2477 0.4265 O.3 1 <0> -0.5536 33 O7 -9.1394 -4.6337 1.1255 O.3 1 <0> -0.5408 34 O8 -6.9960 -3.2288 2.2544 O.3 1 <0> -0.5476 35 O9 -7.1576 0.1442 -0.0950 O.3 1 <0> -0.4831 36 O10 3.5021 2.3211 -0.8037 O.3 1 <0> -0.4967 37 H6 -0.9886 2.0593 -0.4964 H 1 <0> 0.1404 38 H7 1.0996 3.3461 -0.6428 H 1 <0> 0.1390 39 H8 3.3456 -0.2911 -0.7905 H 1 <0> 0.1411 40 H9 1.2646 -1.5904 -0.6505 H 1 <0> 0.1415 41 H10 -0.2219 -2.4800 -0.5392 H 1 <0> 0.1634 42 H11 -4.7715 1.1889 -0.2582 H 1 <0> 0.1539 43 H12 -4.8579 -4.4270 0.6605 H 1 <0> 0.4065 44 H13 -8.7097 -4.6262 -0.7226 H 1 <0> 0.0876 45 H14 -10.4042 -4.6454 -1.2670 H 1 <0> 0.0589 46 H15 -8.8914 -5.1379 -3.0488 H 1 <0> 0.3804 47 H16 -11.9210 -3.2306 1.2825 H 1 <0> 0.3847 48 H17 -9.9725 -5.1240 1.1513 H 1 <0> 0.3818 49 H18 -7.2721 -3.2077 3.1809 H 1 <0> 0.3831 50 H19 -7.5512 0.3449 -0.9551 H 1 <0> 0.4070 51 H20 3.8952 2.5291 0.0550 H 1 <0> 0.3980 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 2 38 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 40 1 12 6 7 1 13 7 13 1 14 7 8 2 15 8 9 1 16 8 41 1 17 9 10 2 18 9 11 1 19 11 17 ar 20 11 12 ar 21 12 13 1 22 12 14 ar 23 14 15 ar 24 14 42 1 25 15 16 ar 26 15 35 1 27 16 17 ar 28 16 19 1 29 17 18 1 30 18 43 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 @MOLECULE ZINC01736015 22 21 0 0 0 SMALL USER_CHARGES acetonyl-trimethyl-ammonium @ATOM 1 C1 -1.0632 2.6131 -0.3980 C.3 1 <0> -0.1906 2 C2 0.0730 1.6471 -0.1812 C.2 1 <0> 0.3506 3 O1 -0.1321 0.4574 -0.2099 O.2 1 <0> -0.4318 4 C3 1.4663 2.1658 0.0653 C.3 1 <0> -0.0448 5 N1 2.4082 1.0392 0.1054 N.4 1 <0> -0.2648 6 C4 2.2899 0.2577 -1.1329 C.3 1 <0> -0.0690 7 C5 3.7792 1.5514 0.2321 C.3 1 <0> -0.0478 8 C6 2.0974 0.1818 1.2570 C.3 1 <0> -0.0604 9 H1 -1.9098 2.1031 -0.5502 H 1 <0> 0.0905 10 H2 -1.1740 3.2471 0.4817 H 1 <0> 0.1110 11 H3 -0.8513 3.2337 -1.2687 H 1 <0> 0.1101 12 H4 1.7247 2.7903 -0.6717 H 1 <0> 0.1407 13 H5 1.4935 2.6961 1.0172 H 1 <0> 0.1641 14 H6 2.5129 0.8959 -1.9880 H 1 <0> 0.1191 15 H7 2.9943 -0.5737 -1.1066 H 1 <0> 0.1255 16 H8 1.2748 -0.1288 -1.2230 H 1 <0> 0.1428 17 H9 3.8669 2.1312 1.1509 H 1 <0> 0.1236 18 H10 4.4781 0.7154 0.2618 H 1 <0> 0.1264 19 H11 4.0098 2.1876 -0.6224 H 1 <0> 0.1229 20 H12 1.0962 -0.2334 1.1412 H 1 <0> 0.1372 21 H13 2.8231 -0.6297 1.3122 H 1 <0> 0.1248 22 H14 2.1423 0.7722 2.1721 H 1 <0> 0.1199 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE ZINC00154564 20 20 0 0 0 SMALL USER_CHARGES 3-phenylpropanoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1386 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1206 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1216 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0641 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1216 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1206 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.0676 8 C8 -0.0912 5.8648 -1.4085 C.3 1 <0> -0.1500 9 C9 -0.1117 7.3716 -1.4001 C.2 1 <0> 0.4590 10 O1 -0.1098 7.9700 -0.3505 O.co2 1 <0> -0.6413 11 O2 -0.1319 8.0490 -2.5588 O.co2 1 <0> -0.7761 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1151 13 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1169 14 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1207 15 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1207 16 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1169 17 H6 -0.9685 5.6987 0.5602 H 1 <0> 0.0722 18 H7 0.8275 5.7232 0.5431 H 1 <0> 0.0722 19 H8 0.8069 5.5132 -1.9375 H 1 <0> 0.0642 20 H9 -0.9892 5.4887 -1.9206 H 1 <0> 0.0642 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 1 17 8 19 1 18 8 20 1 19 9 10 2 20 9 11 1 @MOLECULE ZINC12496101 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0575 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5527 3 C2 0.0056 -0.6699 -1.1740 C.2 1 <0> 0.5909 4 O1 -0.0072 -0.0668 -2.2335 O.2 1 <0> -0.5057 5 C3 0.0249 -2.0841 -1.1451 C.2 1 <0> -0.1479 6 C4 0.0395 -2.7285 0.0971 C.2 1 <0> 0.3092 7 N2 0.0565 -4.0703 -0.1715 N.pl3 1 <0> -0.5632 8 H1 0.0690 -4.7863 0.4829 H 1 <0> 0.4296 9 C5 0.0521 -4.2170 -1.5284 C.2 1 <0> 0.2097 10 N3 0.0335 -3.0476 -2.0982 N.2 1 <0> -0.4229 11 N4 0.0346 -2.0021 1.2209 N.2 1 <0> -0.5859 12 C6 0.0226 -0.6884 1.1806 C.2 1 <0> 0.6583 13 N5 0.0246 0.0144 2.3592 N.pl3 1 <0> -0.8176 14 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0823 15 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.1026 16 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0845 17 H5 0.0621 -5.1622 -2.0508 H 1 <0> 0.2263 18 H6 0.0116 0.9842 2.3456 H 1 <0> 0.4167 19 H7 0.0391 -0.4586 3.2060 H 1 <0> 0.4283 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 12 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 10 1 10 5 6 2 11 6 7 1 12 6 11 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 17 1 17 11 12 2 18 12 13 1 19 13 18 1 20 13 19 1 @MOLECULE ZINC13512224 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0244 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3087 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1015 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1965 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0880 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1418 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1070 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0723 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4869 10 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0565 11 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0560 12 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1025 13 H4 1.1344 1.2368 -2.0063 H 1 <0> 0.1328 14 H5 2.2283 0.1425 -3.9203 H 1 <0> 0.1290 15 H6 2.3175 -2.3124 -4.0537 H 1 <0> 0.1300 16 H7 1.3136 -3.6837 -2.2735 H 1 <0> 0.1367 17 H8 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3872 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 7 16 1 16 8 9 1 17 9 17 1 @MOLECULE ZINC40164239 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2208 1.5030 0.1502 C.3 1 <0> -0.1362 2 C2 0.0020 -0.0034 0.0021 C.3 1 <0> -0.0855 3 H1 0.5215 -0.2035 -0.9350 H 1 <0> 0.0633 4 C3 -1.3493 -0.7210 -0.0006 C.3 1 <0> -0.0878 5 C4 -2.1447 -0.3058 -1.2399 C.3 1 <0> -0.1818 6 C5 -3.4757 -1.0126 -1.2425 C.2 1 <0> 0.4872 7 O1 -3.7616 -1.7775 -0.3372 O.co2 1 <0> -0.7008 8 O2 -4.2667 -0.8194 -2.1500 O.co2 1 <0> -0.7128 9 C6 0.8469 -0.5114 1.1721 C.3 1 <0> -0.0623 10 H2 0.3735 -0.2529 2.1193 H 1 <0> 0.0642 11 C7 1.0393 -2.0451 1.0692 C.3 1 <0> -0.1290 12 C8 2.5722 -2.2928 1.0329 C.3 1 <0> -0.0961 13 C9 3.1376 -1.0426 1.7156 C.3 1 <0> -0.0767 14 H3 2.9895 -1.0991 2.7940 H 1 <0> 0.0654 15 C10 2.2516 0.0786 1.1050 C.3 1 <0> -0.0452 16 C11 2.4953 1.3413 1.9079 C.3 1 <0> 0.1169 17 H4 2.3108 1.1500 2.9650 H 1 <0> 0.0485 18 C12 3.9657 1.7405 1.6972 C.3 1 <0> -0.1471 19 C13 4.9105 0.6172 2.1101 C.3 1 <0> -0.0682 20 H5 4.8112 0.4496 3.1825 H 1 <0> 0.0718 21 C14 4.5839 -0.7118 1.3984 C.3 1 <0> -0.0691 22 H6 4.7051 -0.5838 0.3227 H 1 <0> 0.0906 23 C15 5.5076 -1.8158 1.9151 C.3 1 <0> 0.1123 24 H7 5.3654 -1.9355 2.9891 H 1 <0> 0.0531 25 C16 6.9628 -1.4369 1.6324 C.3 1 <0> -0.1480 26 C17 7.2959 -0.1225 2.3415 C.3 1 <0> -0.0713 27 H8 8.3334 0.1459 2.1421 H 1 <0> 0.0719 28 C18 6.3564 1.0095 1.8033 C.3 1 <0> -0.0490 29 C19 6.6897 2.3221 2.5160 C.3 1 <0> -0.1080 30 C20 6.5042 2.1426 4.0242 C.3 1 <0> -0.1537 31 C21 7.4387 1.0397 4.5256 C.3 1 <0> 0.1065 32 H9 8.4722 1.3175 4.3189 H 1 <0> 0.0535 33 C22 7.0924 -0.2919 3.8486 C.3 1 <0> -0.1113 34 O3 7.2635 0.8706 5.9337 O.3 1 <0> -0.5702 35 C23 6.5294 1.1845 0.2932 C.3 1 <0> -0.1476 36 O4 5.1981 -3.0442 1.2537 O.3 1 <0> -0.5558 37 O5 1.6356 2.3849 1.4456 O.3 1 <0> -0.5380 38 C24 2.6458 0.3108 -0.3550 C.3 1 <0> -0.1455 39 H10 0.6554 2.0377 -0.2165 H 1 <0> 0.0671 40 H11 -1.0958 1.7995 -0.4283 H 1 <0> 0.0423 41 H12 -0.3808 1.7451 1.2008 H 1 <0> 0.0536 42 H13 -1.1882 -1.7989 -0.0166 H 1 <0> 0.0573 43 H14 -1.9063 -0.4501 0.8963 H 1 <0> 0.0527 44 H15 -2.3058 0.7722 -1.2239 H 1 <0> 0.0569 45 H16 -1.5877 -0.5766 -2.1368 H 1 <0> 0.0505 46 H17 0.6015 -2.5363 1.9382 H 1 <0> 0.0580 47 H18 0.5781 -2.4195 0.1553 H 1 <0> 0.0702 48 H19 2.8314 -3.1899 1.5952 H 1 <0> 0.0647 49 H20 2.9271 -2.3647 0.0048 H 1 <0> 0.0655 50 H21 4.1251 1.9718 0.6441 H 1 <0> 0.0789 51 H22 4.1835 2.6269 2.2930 H 1 <0> 0.0615 52 H23 7.6210 -2.2244 1.9994 H 1 <0> 0.0628 53 H24 7.1047 -1.3163 0.5584 H 1 <0> 0.0755 54 H25 7.7236 2.5969 2.3071 H 1 <0> 0.0618 55 H26 6.0249 3.1087 2.1590 H 1 <0> 0.0708 56 H27 6.7395 3.0773 4.5330 H 1 <0> 0.0621 57 H28 5.4707 1.8657 4.2327 H 1 <0> 0.0752 58 H29 6.0550 -0.5614 4.0469 H 1 <0> 0.0787 59 H30 7.7490 -1.0798 4.2175 H 1 <0> 0.0686 60 H31 7.4548 1.6642 6.4519 H 1 <0> 0.3746 61 H32 5.8582 1.9669 -0.0611 H 1 <0> 0.0608 62 H33 7.5602 1.4641 0.0755 H 1 <0> 0.0522 63 H34 6.2930 0.2473 -0.2106 H 1 <0> 0.0639 64 H35 5.7465 -3.7901 1.5328 H 1 <0> 0.3710 65 H36 1.7423 3.2212 1.9193 H 1 <0> 0.3579 66 H37 2.0126 1.0878 -0.7831 H 1 <0> 0.0700 67 H38 3.6887 0.6238 -0.4044 H 1 <0> 0.0518 68 H39 2.5169 -0.6139 -0.9176 H 1 <0> 0.0549 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 46 1 21 11 47 1 22 12 13 1 23 12 48 1 24 12 49 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 38 1 30 16 17 1 31 16 18 1 32 16 37 1 33 18 19 1 34 18 50 1 35 18 51 1 36 19 20 1 37 19 28 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 25 1 43 23 36 1 44 25 26 1 45 25 52 1 46 25 53 1 47 26 27 1 48 26 33 1 49 26 28 1 50 28 29 1 51 28 35 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 30 56 1 57 30 57 1 58 31 32 1 59 31 33 1 60 31 34 1 61 33 58 1 62 33 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @MOLECULE ZINC39557158 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1445 1.5640 0.5791 C.3 1 <0> -0.1483 2 C2 0.1038 0.0265 0.4858 C.3 1 <0> -0.0331 3 C3 -1.3545 -0.4247 0.6093 C.3 1 <0> -0.1069 4 C4 -1.8949 -0.0538 1.9904 C.3 1 <0> -0.1508 5 C5 -1.0946 -0.7531 3.0790 C.3 1 <0> 0.1181 6 H1 -1.2187 -1.8373 2.9750 H 1 <0> 0.0470 7 C6 0.3987 -0.4256 2.9932 C.3 1 <0> -0.0411 8 C7 0.9282 -0.6216 1.5829 C.3 1 <0> -0.0607 9 H2 0.8360 -1.7272 1.4449 H 1 <0> 0.0732 10 C8 2.4011 -0.2699 1.4657 C.3 1 <0> -0.1045 11 C9 2.9506 -0.4234 0.0484 C.3 1 <0> -0.1077 12 C10 1.9599 -1.0520 -0.9188 C.3 1 <0> -0.0226 13 C11 0.6269 -0.3246 -0.9053 C.3 1 <0> -0.0681 14 H3 0.7503 0.6467 -1.4294 H 1 <0> 0.0705 15 C12 -0.3904 -1.1364 -1.7037 C.3 1 <0> -0.0725 16 C13 0.1848 -1.4498 -3.0596 C.2 1 <0> -0.1970 17 C14 1.4576 -1.4594 -3.3474 C.2 1 <0> -0.0658 18 C15 2.5046 -1.0222 -2.3560 C.3 1 <0> -0.0041 19 C16 3.7615 -1.8746 -2.4644 C.3 1 <0> -0.1062 20 C17 4.2498 -1.9225 -3.9114 C.3 1 <0> -0.0963 21 C18 3.1885 -2.6064 -4.7765 C.3 1 <0> -0.1068 22 C19 1.8882 -1.8122 -4.7533 C.3 1 <0> -0.0130 23 H4 2.0903 -0.8521 -5.2821 H 1 <0> 0.0665 24 C20 0.8041 -2.5192 -5.5413 C.3 1 <0> -0.0971 25 C21 0.6365 -4.0028 -5.2778 C.3 1 <0> -0.0457 26 C22 1.9638 -4.7465 -5.1844 C.3 1 <0> -0.0979 27 C23 2.9449 -4.0231 -4.2693 C.3 1 <0> -0.0820 28 C24 -0.1803 -4.2694 -4.0118 C.3 1 <0> -0.1376 29 C25 -0.1529 -4.6078 -6.4624 C.3 1 <0> -0.1444 30 C26 3.7210 -2.6589 -6.1942 C.2 1 <0> 0.5061 31 O1 4.7596 -3.2509 -6.4338 O.co2 1 <0> -0.7016 32 O2 3.1108 -2.1092 -7.0954 O.co2 1 <0> -0.6948 33 C27 2.8775 0.4208 -2.7136 C.3 1 <0> -0.1469 34 C28 1.7745 -2.5361 -0.5633 C.3 1 <0> -0.1538 35 C29 0.6658 0.9617 3.5657 C.3 1 <0> -0.1345 36 C30 1.1184 -1.4440 3.9101 C.3 1 <0> -0.1476 37 O3 -1.5834 -0.3619 4.3651 O.3 1 <0> -0.5653 38 H5 1.1812 1.8982 0.6198 H 1 <0> 0.0551 39 H6 -0.3418 1.9942 -0.2964 H 1 <0> 0.0504 40 H7 -0.3770 1.8872 1.4800 H 1 <0> 0.0583 41 H8 -1.9509 0.0680 -0.1565 H 1 <0> 0.0687 42 H9 -1.4104 -1.5067 0.4835 H 1 <0> 0.0661 43 H10 -1.8939 1.0204 2.1378 H 1 <0> 0.0726 44 H11 -2.9408 -0.3907 2.0514 H 1 <0> 0.0535 45 H12 2.5837 0.7628 1.7846 H 1 <0> 0.0578 46 H13 2.9967 -0.9171 2.1244 H 1 <0> 0.0549 47 H14 3.2545 0.5737 -0.2878 H 1 <0> 0.0606 48 H15 3.8560 -1.0417 0.0908 H 1 <0> 0.0594 49 H16 -0.6723 -2.0501 -1.1976 H 1 <0> 0.0701 50 H17 -1.2864 -0.5243 -1.8544 H 1 <0> 0.0564 51 H18 -0.5299 -1.6488 -3.8437 H 1 <0> 0.1044 52 H19 4.5459 -1.4444 -1.8364 H 1 <0> 0.0500 53 H20 3.5905 -2.9006 -2.1404 H 1 <0> 0.0662 54 H21 4.4644 -0.9288 -4.2874 H 1 <0> 0.0535 55 H22 5.1726 -2.5160 -3.9467 H 1 <0> 0.0587 56 H23 -0.1560 -2.0091 -5.4055 H 1 <0> 0.0423 57 H24 1.0256 -2.3919 -6.6212 H 1 <0> 0.0822 58 H25 1.7689 -5.7461 -4.7623 H 1 <0> 0.0387 59 H26 2.3861 -4.8945 -6.1767 H 1 <0> 0.0618 60 H27 3.8931 -4.5695 -4.2542 H 1 <0> 0.0525 61 H28 2.5429 -3.9908 -3.2547 H 1 <0> 0.0493 62 H29 -1.1711 -3.8280 -4.1190 H 1 <0> 0.0437 63 H30 -0.2759 -5.3446 -3.8608 H 1 <0> 0.0403 64 H31 0.3243 -3.8254 -3.1536 H 1 <0> 0.0631 65 H32 0.4012 -4.4483 -7.3874 H 1 <0> 0.0551 66 H33 -0.2890 -5.6770 -6.3001 H 1 <0> 0.0443 67 H34 -1.1271 -4.1243 -6.5345 H 1 <0> 0.0448 68 H35 3.6396 0.7811 -2.0226 H 1 <0> 0.0535 69 H36 3.2654 0.4542 -3.7318 H 1 <0> 0.0603 70 H37 1.9929 1.0534 -2.6409 H 1 <0> 0.0517 71 H38 1.2505 -2.6189 0.3889 H 1 <0> 0.0555 72 H39 1.1914 -3.0263 -1.3428 H 1 <0> 0.0633 73 H40 2.7503 -3.0153 -0.4838 H 1 <0> 0.0530 74 H41 0.4801 0.9534 4.6397 H 1 <0> 0.0568 75 H42 1.7033 1.2384 3.3784 H 1 <0> 0.0525 76 H43 0.0049 1.6852 3.0882 H 1 <0> 0.0569 77 H44 0.9183 -2.4556 3.5569 H 1 <0> 0.0489 78 H45 2.1921 -1.2573 3.8881 H 1 <0> 0.0556 79 H46 0.7517 -1.3364 4.9309 H 1 <0> 0.0580 80 H47 -2.5138 -0.5786 4.5148 H 1 <0> 0.3722 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 7 1 16 5 37 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 45 1 24 10 46 1 25 11 12 1 26 11 47 1 27 11 48 1 28 12 18 1 29 12 13 1 30 12 34 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 49 1 35 15 50 1 36 16 17 2 37 16 51 1 38 17 22 1 39 17 18 1 40 18 19 1 41 18 33 1 42 19 20 1 43 19 52 1 44 19 53 1 45 20 21 1 46 20 54 1 47 20 55 1 48 21 27 1 49 21 22 1 50 21 30 1 51 22 23 1 52 22 24 1 53 24 25 1 54 24 56 1 55 24 57 1 56 25 26 1 57 25 28 1 58 25 29 1 59 26 27 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 28 64 1 67 29 65 1 68 29 66 1 69 29 67 1 70 30 31 2 71 30 32 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 35 76 1 81 36 77 1 82 36 78 1 83 36 79 1 84 37 80 1 @MOLECULE ZINC39557159 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4839 1.6121 0.6889 C.3 1 <0> -0.1472 2 C2 0.3761 0.0778 0.6159 C.3 1 <0> -0.0309 3 C3 -1.0811 -0.3134 0.8915 C.3 1 <0> -0.1090 4 C4 -1.4629 0.0650 2.3208 C.3 1 <0> -0.1492 5 C5 -0.5770 -0.6776 3.3133 C.3 1 <0> 0.1167 6 H1 -0.7375 -1.7550 3.2032 H 1 <0> 0.0491 7 C6 0.9043 -0.3754 3.0833 C.3 1 <0> -0.0412 8 C7 1.2853 -0.5922 1.6243 C.3 1 <0> -0.0624 9 H2 1.1343 -1.6954 1.5063 H 1 <0> 0.0741 10 C8 2.7526 -0.3030 1.3684 C.3 1 <0> -0.1032 11 C9 3.1175 -0.2992 -0.1165 C.3 1 <0> -0.1041 12 C10 2.0737 -0.9873 -0.9803 C.3 1 <0> -0.0237 13 C11 0.7244 -0.2991 -0.8220 C.3 1 <0> -0.0666 14 H3 0.7614 0.6582 -1.3864 H 1 <0> 0.0645 15 C12 -0.3540 -1.1536 -1.4826 C.3 1 <0> -0.0728 16 C13 0.0583 -1.3967 -2.9120 C.2 1 <0> -0.1892 17 C14 1.2848 -1.3093 -3.3362 C.2 1 <0> -0.0674 18 C15 2.4629 -0.9595 -2.4615 C.3 1 <0> 0.0049 19 C16 3.6533 -1.8674 -2.7402 C.3 1 <0> -0.1115 20 C17 3.9192 -2.0173 -4.2395 C.3 1 <0> -0.0836 21 C18 2.6777 -2.5653 -4.9488 C.3 1 <0> -0.1169 22 C19 1.5580 -1.5354 -4.8134 C.3 1 <0> -0.0197 23 H4 1.8986 -0.5846 -5.2452 H 1 <0> 0.0522 24 C20 0.3029 -1.9920 -5.5391 C.3 1 <0> -0.0932 25 C21 0.5918 -2.2556 -7.0165 C.3 1 <0> -0.0492 26 C22 1.7457 -3.2375 -7.1846 C.3 1 <0> -0.0994 27 C23 2.9904 -2.7898 -6.4277 C.3 1 <0> -0.0858 28 C24 0.9145 -0.9418 -7.7305 C.3 1 <0> -0.1394 29 C25 -0.6661 -2.8606 -7.6605 C.3 1 <0> -0.1380 30 C26 2.2757 -3.8706 -4.3176 C.2 1 <0> 0.5161 31 O1 2.9211 -4.3220 -3.3869 O.co2 1 <0> -0.6918 32 O2 1.3046 -4.4769 -4.7369 O.co2 1 <0> -0.6891 33 C27 2.8779 0.4697 -2.8322 C.3 1 <0> -0.1448 34 C28 1.9622 -2.4654 -0.5786 C.3 1 <0> -0.1437 35 C29 1.2446 1.0133 3.6110 C.3 1 <0> -0.1343 36 C30 1.7003 -1.3959 3.9330 C.3 1 <0> -0.1471 37 O3 -0.9321 -0.2977 4.6474 O.3 1 <0> -0.5665 38 H5 1.5309 1.9067 0.6168 H 1 <0> 0.0546 39 H6 -0.0757 2.0553 -0.1348 H 1 <0> 0.0489 40 H7 0.0729 1.9606 1.6364 H 1 <0> 0.0578 41 H8 -1.7335 0.2094 0.1921 H 1 <0> 0.0673 42 H9 -1.1944 -1.3905 0.7617 H 1 <0> 0.0673 43 H10 -1.3987 1.1374 2.4736 H 1 <0> 0.0721 44 H11 -2.5077 -0.2346 2.4905 H 1 <0> 0.0538 45 H12 3.0344 0.6721 1.7809 H 1 <0> 0.0568 46 H13 3.3744 -1.0595 1.8649 H 1 <0> 0.0555 47 H14 3.2506 0.7458 -0.4099 H 1 <0> 0.0565 48 H15 4.0803 -0.8091 -0.2366 H 1 <0> 0.0592 49 H16 -0.5174 -2.0881 -0.9679 H 1 <0> 0.0707 50 H17 -1.2972 -0.5921 -1.4978 H 1 <0> 0.0555 51 H18 -0.7227 -1.6555 -3.6118 H 1 <0> 0.1034 52 H19 4.5481 -1.4034 -2.2879 H 1 <0> 0.0270 53 H20 3.5622 -2.8552 -2.3074 H 1 <0> 0.1179 54 H21 4.1925 -1.0588 -4.6741 H 1 <0> 0.0320 55 H22 4.7443 -2.7209 -4.3864 H 1 <0> 0.0484 56 H23 -0.1065 -2.8908 -5.0788 H 1 <0> 0.0932 57 H24 -0.4578 -1.2015 -5.4706 H 1 <0> 0.0343 58 H25 1.4339 -4.2288 -6.8522 H 1 <0> 0.0897 59 H26 1.9896 -3.3104 -8.2536 H 1 <0> 0.0310 60 H27 3.3869 -1.8695 -6.8585 H 1 <0> 0.0393 61 H28 3.7606 -3.5665 -6.5083 H 1 <0> 0.0443 62 H29 1.7902 -0.4839 -7.2706 H 1 <0> 0.0523 63 H30 1.1189 -1.1407 -8.7826 H 1 <0> 0.0445 64 H31 0.0644 -0.2647 -7.6472 H 1 <0> 0.0445 65 H32 -1.4963 -2.1610 -7.5634 H 1 <0> 0.0433 66 H33 -0.4763 -3.0549 -8.7161 H 1 <0> 0.0433 67 H34 -0.9177 -3.7949 -7.1586 H 1 <0> 0.0586 68 H35 3.7275 0.7717 -2.2198 H 1 <0> 0.0516 69 H36 3.1580 0.5052 -3.8850 H 1 <0> 0.0517 70 H37 2.0431 1.1479 -2.6553 H 1 <0> 0.0472 71 H38 1.4113 -2.5467 0.3584 H 1 <0> 0.0479 72 H39 1.4355 -3.0152 -1.3587 H 1 <0> 0.0706 73 H40 2.9607 -2.8834 -0.4505 H 1 <0> 0.0517 74 H41 1.1733 1.0162 4.6987 H 1 <0> 0.0560 75 H42 2.2594 1.2767 3.3128 H 1 <0> 0.0527 76 H43 0.5446 1.7402 3.1991 H 1 <0> 0.0568 77 H44 1.4551 -2.4076 3.6097 H 1 <0> 0.0501 78 H45 2.7685 -1.2219 3.8033 H 1 <0> 0.0555 79 H46 1.4378 -1.2767 4.9842 H 1 <0> 0.0573 80 H47 -1.8495 -0.4943 4.8814 H 1 <0> 0.3715 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 43 1 13 4 44 1 14 5 6 1 15 5 7 1 16 5 37 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 45 1 24 10 46 1 25 11 12 1 26 11 47 1 27 11 48 1 28 12 18 1 29 12 13 1 30 12 34 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 49 1 35 15 50 1 36 16 17 2 37 16 51 1 38 17 22 1 39 17 18 1 40 18 19 1 41 18 33 1 42 19 20 1 43 19 52 1 44 19 53 1 45 20 21 1 46 20 54 1 47 20 55 1 48 21 27 1 49 21 22 1 50 21 30 1 51 22 23 1 52 22 24 1 53 24 25 1 54 24 56 1 55 24 57 1 56 25 26 1 57 25 28 1 58 25 29 1 59 26 27 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 28 64 1 67 29 65 1 68 29 66 1 69 29 67 1 70 30 31 2 71 30 32 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 35 76 1 81 36 77 1 82 36 78 1 83 36 79 1 84 37 80 1 @MOLECULE ZINC18120050 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1103 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0941 3 C3 0.0056 -0.6832 -1.2135 C.ar 1 <0> -0.1299 4 C4 0.0244 -2.0482 -1.2562 C.ar 1 <0> 0.1150 5 C5 0.0406 -2.7835 -0.0539 C.ar 1 <0> -0.0684 6 C6 0.0607 -4.1878 -0.0583 C.ar 1 <0> -0.0988 7 C7 0.0763 -4.8650 1.1225 C.ar 1 <0> -0.1153 8 C8 0.0722 -4.1853 2.3391 C.ar 1 <0> -0.1114 9 C9 0.0525 -2.8247 2.3812 C.ar 1 <0> -0.1023 10 C10 0.0369 -2.0925 1.1829 C.ar 1 <0> -0.0579 11 C11 0.0225 -0.6831 1.1869 C.ar 1 <0> 0.1048 12 O1 0.0244 -0.0032 2.3639 O.3 1 <0> -0.4877 13 O2 0.0271 -2.6942 -2.4521 O.3 1 <0> -0.4919 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0750 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0680 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0702 17 H4 -0.0071 -0.1222 -2.1363 H 1 <0> 0.1347 18 H5 0.0634 -4.7276 -0.9937 H 1 <0> 0.1328 19 H6 0.0918 -5.9449 1.1164 H 1 <0> 0.1264 20 H7 0.0845 -4.7461 3.2620 H 1 <0> 0.1264 21 H8 0.0488 -2.3111 3.3312 H 1 <0> 0.1329 22 H9 -0.8583 0.1815 2.7128 H 1 <0> 0.3891 23 H10 0.9112 -2.8688 -2.8029 H 1 <0> 0.3924 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 11 ar 6 2 3 ar 7 3 4 ar 8 3 17 1 9 4 5 ar 10 4 13 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 18 1 15 7 8 ar 16 7 19 1 17 8 9 ar 18 8 20 1 19 9 10 ar 20 9 21 1 21 10 11 ar 22 11 12 1 23 12 22 1 24 13 23 1 @MOLECULE ZINC01736031 38 37 0 0 0 SMALL USER_CHARGES 2-hexanoyloxyethyl-trimethyl-ammonium @ATOM 1 C1 -6.0308 0.0736 -0.3324 C.3 1 <0> -0.1559 2 C2 -4.5996 -0.4667 -0.3028 C.3 1 <0> -0.1263 3 C3 -3.6137 0.7027 -0.2670 C.3 1 <0> -0.1204 4 C4 -2.1825 0.1624 -0.2374 C.3 1 <0> -0.1139 5 C5 -1.1966 1.3318 -0.2015 C.3 1 <0> -0.1130 6 C6 0.2130 0.7996 -0.1724 C.2 1 <0> 0.4621 7 O1 0.4089 -0.3926 -0.1796 O.2 1 <0> -0.4847 8 O2 1.2511 1.6501 -0.1441 O.3 1 <0> -0.3703 9 C7 2.5807 1.0671 -0.1233 C.3 1 <0> 0.0300 10 C8 3.6266 2.1833 -0.0923 C.3 1 <0> -0.0010 11 N1 3.5342 2.9057 1.1834 N.4 1 <0> -0.2719 12 C9 3.6469 1.9523 2.2953 C.3 1 <0> -0.0544 13 C10 4.6222 3.8890 1.2693 C.3 1 <0> -0.0454 14 C11 2.2410 3.5982 1.2614 C.3 1 <0> -0.0475 15 H1 -6.2111 0.6737 0.5595 H 1 <0> 0.0546 16 H2 -6.1676 0.6916 -1.2198 H 1 <0> 0.0551 17 H3 -6.7332 -0.7595 -0.3579 H 1 <0> 0.0576 18 H4 -4.4193 -1.0668 -1.1947 H 1 <0> 0.0637 19 H5 -4.4628 -1.0846 0.5846 H 1 <0> 0.0631 20 H6 -3.7940 1.3028 0.6249 H 1 <0> 0.0656 21 H7 -3.7505 1.3206 -1.1544 H 1 <0> 0.0665 22 H8 -2.0022 -0.4377 -1.1293 H 1 <0> 0.0751 23 H9 -2.0457 -0.4555 0.6500 H 1 <0> 0.0739 24 H10 -1.3769 1.9318 0.6904 H 1 <0> 0.1090 25 H11 -1.3334 1.9497 -1.0890 H 1 <0> 0.1125 26 H12 2.6896 0.4424 0.7633 H 1 <0> 0.0972 27 H13 2.7247 0.4588 -1.0163 H 1 <0> 0.1166 28 H14 4.6222 1.7512 -0.1939 H 1 <0> 0.1493 29 H15 3.4449 2.8745 -0.9153 H 1 <0> 0.1415 30 H16 4.6064 1.4385 2.2375 H 1 <0> 0.1244 31 H17 3.5783 2.4884 3.2419 H 1 <0> 0.1264 32 H18 2.8396 1.2227 2.2316 H 1 <0> 0.1198 33 H19 4.5386 4.5964 0.4443 H 1 <0> 0.1231 34 H20 4.5536 4.4250 2.2159 H 1 <0> 0.1241 35 H21 5.5817 3.3751 1.2115 H 1 <0> 0.1220 36 H22 1.4447 2.8666 1.3981 H 1 <0> 0.1300 37 H23 2.2489 4.2886 2.1048 H 1 <0> 0.1185 38 H24 2.0700 4.1534 0.3391 H 1 <0> 0.1231 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 2 18 6 8 1 19 8 9 1 20 9 10 1 21 9 26 1 22 9 27 1 23 10 11 1 24 10 28 1 25 10 29 1 26 11 12 1 27 11 13 1 28 11 14 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1 @MOLECULE ZINC00901626 18 17 0 0 0 SMALL USER_CHARGES 3-guanidinopropanoic acid @ATOM 1 C1 -1.6465 3.3744 0.0281 C.3 1 <0> -0.1742 2 C2 -2.4313 2.0611 0.0247 C.3 1 <0> 0.1076 3 N1 -3.8674 2.3504 0.0331 N.pl3 1 <0> -0.6871 4 C3 -4.7764 1.3190 0.0318 C.cat 1 <0> 0.7311 5 N2 -4.3377 0.0160 0.0226 N.pl3 1 <0> -0.8069 6 C4 -0.1692 3.0770 0.0194 C.2 1 <0> 0.4640 7 O1 0.2164 1.9319 0.0113 O.co2 1 <0> -0.6365 8 H1 -1.8969 3.9451 0.9224 H 1 <0> 0.0815 9 H2 -1.9055 3.9548 -0.8575 H 1 <0> 0.0815 10 H3 -2.1808 1.4905 -0.8696 H 1 <0> 0.0938 11 H4 -2.1724 1.4809 0.9103 H 1 <0> 0.0938 12 H5 -4.1770 3.2696 0.0395 H 1 <0> 0.4303 13 H6 -6.7731 0.9171 0.0392 H 1 <0> 0.4457 14 H7 -3.3867 -0.1754 0.0171 H 1 <0> 0.4432 15 H8 -4.9790 -0.7117 0.0218 H 1 <0> 0.4329 16 N3 -6.0604 1.6468 0.0397 N.pl3 1 <0> -0.8072 17 H9 -6.3378 2.6354 0.0463 H 1 <0> 0.4532 18 O2 0.7183 4.0840 0.0150 O.co2 1 <0> -0.7468 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 1 9 3 12 1 10 4 5 1 11 4 16 2 12 5 14 1 13 5 15 1 14 6 7 2 15 6 18 1 16 13 16 1 17 16 17 1 @MOLECULE ZINC40164245 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2212 1.5072 0.1531 C.3 1 <0> -0.1491 2 C2 0.0016 0.0010 0.0027 C.3 1 <0> -0.0900 3 H1 0.5215 -0.1976 -0.9345 H 1 <0> 0.0679 4 C3 -1.3498 -0.7165 -0.0018 C.3 1 <0> -0.0874 5 C4 -2.1447 -0.2991 -1.2407 C.3 1 <0> -0.1819 6 C5 -3.4757 -1.0058 -1.2451 C.2 1 <0> 0.4868 7 O1 -3.7620 -1.7722 -0.3411 O.co2 1 <0> -0.6997 8 O2 -4.2663 -0.8111 -2.1526 O.co2 1 <0> -0.7119 9 C6 0.8459 -0.5090 1.1723 C.3 1 <0> -0.0655 10 H2 0.3732 -0.2502 2.1197 H 1 <0> 0.0749 11 C7 1.0357 -2.0430 1.0685 C.3 1 <0> -0.1194 12 C8 2.5681 -2.2933 1.0317 C.3 1 <0> -0.1171 13 C9 3.1358 -1.0444 1.7148 C.3 1 <0> -0.0711 14 H3 2.9879 -1.1011 2.7932 H 1 <0> 0.0926 15 C10 2.2516 0.0786 1.1050 C.3 1 <0> -0.0491 16 C11 2.4977 1.3405 1.9084 C.3 1 <0> 0.1173 17 H4 1.8441 2.1382 1.5555 H 1 <0> 0.0580 18 C12 3.9687 1.7373 1.6975 C.3 1 <0> -0.1512 19 C13 4.9116 0.6122 2.1096 C.3 1 <0> -0.0627 20 H5 4.8124 0.4442 3.1820 H 1 <0> 0.0867 21 C14 4.5826 -0.7160 1.3974 C.3 1 <0> -0.0673 22 H6 4.7037 -0.5876 0.3217 H 1 <0> 0.0857 23 C15 5.5046 -1.8218 1.9133 C.3 1 <0> 0.1138 24 H7 5.2668 -2.7581 1.4085 H 1 <0> 0.0532 25 C16 6.9603 -1.4452 1.6304 C.3 1 <0> -0.1531 26 C17 7.2959 -0.1317 2.3400 C.3 1 <0> -0.0606 27 H8 8.3338 0.1349 2.1405 H 1 <0> 0.0678 28 C18 6.3582 1.0021 1.8026 C.3 1 <0> -0.0480 29 C19 6.6940 2.3138 2.5159 C.3 1 <0> -0.1030 30 C20 6.5085 2.1339 4.0240 C.3 1 <0> -0.1510 31 C21 7.4413 1.0292 4.5246 C.3 1 <0> 0.1039 32 H9 7.3077 0.9000 5.5986 H 1 <0> 0.0430 33 C22 7.0925 -0.3015 3.8471 C.3 1 <0> -0.1354 34 O3 8.7968 1.3911 4.2533 O.3 1 <0> -0.5660 35 C23 6.5311 1.1775 0.2925 C.3 1 <0> -0.1471 36 O4 5.3182 -1.9790 3.3213 O.3 1 <0> -0.5486 37 O5 2.2540 1.0899 3.2940 O.3 1 <0> -0.5538 38 C24 2.6458 0.3108 -0.3550 C.3 1 <0> -0.1533 39 H10 0.7426 2.0125 0.2155 H 1 <0> 0.0499 40 H11 -0.7722 1.8809 -0.7099 H 1 <0> 0.0540 41 H12 -0.7925 1.7011 1.0609 H 1 <0> 0.0502 42 H13 -1.1888 -1.7944 -0.0195 H 1 <0> 0.0603 43 H14 -1.9072 -0.4470 0.8953 H 1 <0> 0.0549 44 H15 -2.3056 0.7788 -1.2230 H 1 <0> 0.0549 45 H16 -1.5873 -0.5686 -2.1378 H 1 <0> 0.0512 46 H17 0.5972 -2.5338 1.9374 H 1 <0> 0.0605 47 H18 0.5736 -2.4162 0.1546 H 1 <0> 0.0689 48 H19 2.8259 -3.1911 1.5935 H 1 <0> 0.0579 49 H20 2.9226 -2.3654 0.0035 H 1 <0> 0.0594 50 H21 4.1282 1.9688 0.6444 H 1 <0> 0.0737 51 H22 4.1882 2.6231 2.2936 H 1 <0> 0.0602 52 H23 7.6173 -2.2341 1.9968 H 1 <0> 0.0603 53 H24 7.1021 -1.3244 0.5565 H 1 <0> 0.0713 54 H25 7.7283 2.5870 2.3068 H 1 <0> 0.0627 55 H26 6.0304 3.1017 2.1594 H 1 <0> 0.0601 56 H27 6.7456 3.0680 4.5332 H 1 <0> 0.0565 57 H28 5.4747 1.8587 4.2326 H 1 <0> 0.0764 58 H29 6.0547 -0.5693 4.0456 H 1 <0> 0.1346 59 H30 7.7479 -1.0907 4.2154 H 1 <0> 0.0553 60 H31 9.0763 2.2143 4.6768 H 1 <0> 0.3706 61 H32 5.8612 1.9612 -0.0613 H 1 <0> 0.0565 62 H33 7.5623 1.4554 0.0747 H 1 <0> 0.0502 63 H34 6.2929 0.2410 -0.2117 H 1 <0> 0.0590 64 H35 5.8724 -2.6654 3.7172 H 1 <0> 0.3709 65 H36 2.3940 1.8590 3.8633 H 1 <0> 0.3679 66 H37 2.0126 1.0878 -0.7831 H 1 <0> 0.0631 67 H38 3.6887 0.6238 -0.4044 H 1 <0> 0.0577 68 H39 2.5169 -0.6139 -0.9176 H 1 <0> 0.0626 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 46 1 21 11 47 1 22 12 13 1 23 12 48 1 24 12 49 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 38 1 30 16 17 1 31 16 18 1 32 16 37 1 33 18 19 1 34 18 50 1 35 18 51 1 36 19 20 1 37 19 28 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 25 1 43 23 36 1 44 25 26 1 45 25 52 1 46 25 53 1 47 26 27 1 48 26 33 1 49 26 28 1 50 28 29 1 51 28 35 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 30 56 1 57 30 57 1 58 31 32 1 59 31 33 1 60 31 34 1 61 33 58 1 62 33 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @MOLECULE ZINC04655387 54 53 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -9.4058 -2.7655 8.9090 C.3 1 <0> -0.1868 2 C2 -9.3751 -3.2290 7.4512 C.3 1 <0> 0.0990 3 H1 -9.3748 -2.3598 6.7935 H 1 <0> 0.0981 4 C3 -8.1110 -4.0551 7.2052 C.3 1 <0> -0.1522 5 C4 -8.0167 -4.4133 5.7207 C.3 1 <0> -0.1109 6 C5 -6.7526 -5.2394 5.4747 C.3 1 <0> -0.1008 7 C6 -6.6597 -5.5922 4.0125 C.2 1 <0> -0.1636 8 C7 -5.5641 -5.3304 3.3439 C.2 1 <0> -0.1478 9 C8 -4.3410 -4.8296 4.0679 C.3 1 <0> -0.0829 10 C9 -3.1634 -5.7078 3.7315 C.2 1 <0> -0.1592 11 C10 -2.0561 -5.1736 3.2791 C.2 1 <0> -0.1438 12 C11 -1.8950 -3.6754 3.2605 C.3 1 <0> -0.0848 13 C12 -0.6188 -3.2986 3.9680 C.2 1 <0> -0.1629 14 C13 0.2658 -2.5434 3.3653 C.2 1 <0> -0.1394 15 C14 -0.0603 -1.9167 2.0341 C.3 1 <0> -0.0845 16 C15 0.2026 -0.4342 2.0989 C.2 1 <0> -0.1719 17 C16 0.9800 0.1326 1.2099 C.2 1 <0> -0.1377 18 C17 1.4787 -0.6609 0.0297 C.3 1 <0> -0.1050 19 C18 1.1642 0.0951 -1.2627 C.3 1 <0> -0.0921 20 C19 1.6704 -0.7106 -2.4609 C.3 1 <0> -0.1583 21 C20 1.3607 0.0341 -3.7339 C.2 1 <0> 0.4572 22 O1 0.7933 1.0998 -3.6876 O.co2 1 <0> -0.6420 23 O2 -10.5275 -4.0299 7.1816 O.3 1 <0> -0.5633 24 H2 -8.5268 -2.1547 9.1146 H 1 <0> 0.0661 25 H3 -10.3064 -2.1770 9.0843 H 1 <0> 0.0628 26 H4 -9.4061 -3.6348 9.5667 H 1 <0> 0.0572 27 H5 -8.1533 -4.9691 7.7975 H 1 <0> 0.0645 28 H6 -7.2353 -3.4744 7.4952 H 1 <0> 0.0715 29 H7 -7.9744 -3.4993 5.1284 H 1 <0> 0.0628 30 H8 -8.8924 -4.9940 5.4307 H 1 <0> 0.0681 31 H9 -6.7949 -6.1534 6.0671 H 1 <0> 0.0662 32 H10 -5.8769 -4.6587 5.7647 H 1 <0> 0.0752 33 H11 -7.4964 -6.0609 3.5159 H 1 <0> 0.1083 34 H12 -5.5374 -5.4734 2.2737 H 1 <0> 0.1097 35 H13 -4.5187 -4.8564 5.1430 H 1 <0> 0.0813 36 H14 -4.1302 -3.8055 3.7599 H 1 <0> 0.0845 37 H15 -3.2323 -6.7775 3.8634 H 1 <0> 0.1079 38 H16 -1.2586 -5.8070 2.9195 H 1 <0> 0.1102 39 H17 -2.7417 -3.2126 3.7674 H 1 <0> 0.0811 40 H18 -1.8547 -3.3271 2.2285 H 1 <0> 0.0871 41 H19 -0.4335 -3.6512 4.9719 H 1 <0> 0.1067 42 H20 1.2288 -2.3698 3.8224 H 1 <0> 0.1086 43 H21 -1.1104 -2.0895 1.7987 H 1 <0> 0.0807 44 H22 0.5638 -2.3629 1.2599 H 1 <0> 0.0877 45 H23 -0.2498 0.1609 2.8784 H 1 <0> 0.1047 46 H24 1.2636 1.1686 1.3226 H 1 <0> 0.1078 47 H25 0.9858 -1.6330 0.0111 H 1 <0> 0.0713 48 H26 2.5562 -0.8014 0.1155 H 1 <0> 0.0659 49 H27 0.0867 0.2356 -1.3485 H 1 <0> 0.0602 50 H28 1.6570 1.0671 -1.2442 H 1 <0> 0.0600 51 H29 2.7479 -0.8511 -2.3751 H 1 <0> 0.0621 52 H30 1.1776 -1.6826 -2.4795 H 1 <0> 0.0618 53 H31 -10.5930 -4.8225 7.7317 H 1 <0> 0.3728 54 O3 1.7152 -0.4866 -4.9192 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 2 18 7 33 1 19 8 9 1 20 8 34 1 21 9 10 1 22 9 35 1 23 9 36 1 24 10 11 2 25 10 37 1 26 11 12 1 27 11 38 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 2 32 13 41 1 33 14 15 1 34 14 42 1 35 15 16 1 36 15 43 1 37 15 44 1 38 16 17 2 39 16 45 1 40 17 18 1 41 17 46 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 1 49 20 51 1 50 20 52 1 51 21 22 2 52 21 54 1 53 23 53 1 @MOLECULE ZINC00394775 18 18 0 0 0 SMALL USER_CHARGES (5S)-5-ethyltetrahydrofuran-2-one @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1562 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1251 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0828 4 H1 -0.8740 2.6746 -1.1782 H 1 <0> 0.0973 5 C4 0.0261 1.2094 -2.5068 C.3 1 <0> -0.1531 6 C5 -0.9857 0.3401 -3.2870 C.3 1 <0> -0.1880 7 C6 -2.3132 0.6585 -2.6236 C.2 1 <0> 0.4850 8 O1 -3.3994 0.6529 -3.1529 O.2 1 <0> -0.4464 9 O2 -2.0536 0.9473 -1.3356 O.3 1 <0> -0.3513 10 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0564 11 H3 -1.7514 1.2020 1.2746 H 1 <0> 0.0623 12 H4 -0.2017 1.2182 2.1499 H 1 <0> 0.0596 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0756 14 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0864 15 H7 0.2908 2.0990 -3.0783 H 1 <0> 0.0920 16 H8 0.9163 0.6326 -2.2557 H 1 <0> 0.0977 17 H9 -1.0046 0.6243 -4.3392 H 1 <0> 0.1093 18 H10 -0.7465 -0.7178 -3.1785 H 1 <0> 0.1155 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 7 1 15 6 17 1 16 6 18 1 17 7 8 2 18 7 9 1 @MOLECULE ZINC04655399 50 49 0 0 0 SMALL USER_CHARGES (10E,12Z)-9-oxooctadeca-10,12-dienoic acid @ATOM 1 C1 -6.8031 -4.3818 1.9491 C.3 1 <0> -0.1546 2 C2 -6.8188 -2.8519 1.9577 C.3 1 <0> -0.1251 3 C3 -5.8091 -2.3257 0.9357 C.3 1 <0> -0.1229 4 C4 -5.8248 -0.7958 0.9443 C.3 1 <0> -0.1137 5 C5 -4.8150 -0.2697 -0.0776 C.3 1 <0> -0.1132 6 C6 -4.8305 1.2372 -0.0691 C.2 1 <0> -0.1040 7 C7 -3.6939 1.9159 0.1098 C.2 1 <0> -0.1630 8 C8 -2.4188 1.2044 0.1630 C.2 1 <0> -0.0220 9 C9 -1.2563 1.9001 0.2481 C.2 1 <0> -0.2487 10 C10 -0.0278 1.2145 0.2993 C.2 1 <0> 0.3774 11 O1 -0.0080 0.0004 0.2675 O.2 1 <0> -0.4651 12 C11 1.2631 1.9871 0.3875 C.3 1 <0> -0.1588 13 C12 2.4405 1.0107 0.4223 C.3 1 <0> -0.1126 14 C13 3.7511 1.7950 0.5118 C.3 1 <0> -0.1191 15 C14 4.9285 0.8186 0.5467 C.3 1 <0> -0.1195 16 C15 6.2391 1.6030 0.6362 C.3 1 <0> -0.1193 17 C16 7.4165 0.6265 0.6710 C.3 1 <0> -0.0993 18 C17 8.7271 1.4109 0.7605 C.3 1 <0> -0.1580 19 C18 9.8868 0.4491 0.7948 C.2 1 <0> 0.4567 20 O2 9.6857 -0.7415 0.7521 O.co2 1 <0> -0.6423 21 H1 -7.0701 -4.7423 0.9557 H 1 <0> 0.0534 22 H2 -5.8055 -4.7363 2.2083 H 1 <0> 0.0547 23 H3 -7.5225 -4.7566 2.6772 H 1 <0> 0.0531 24 H4 -6.5518 -2.4914 2.9511 H 1 <0> 0.0609 25 H5 -7.8164 -2.4973 1.6985 H 1 <0> 0.0600 26 H6 -6.0761 -2.6862 -0.0577 H 1 <0> 0.0624 27 H7 -4.8115 -2.6803 1.1949 H 1 <0> 0.0638 28 H8 -5.5578 -0.4353 1.9377 H 1 <0> 0.0639 29 H9 -6.8224 -0.4412 0.6851 H 1 <0> 0.0635 30 H10 -5.0820 -0.6302 -1.0710 H 1 <0> 0.0785 31 H11 -3.8174 -0.6242 0.1816 H 1 <0> 0.0781 32 H12 -5.7605 1.7685 -0.2078 H 1 <0> 0.1205 33 H13 -3.7174 2.9905 0.2152 H 1 <0> 0.1229 34 H14 -2.4012 0.1249 0.1347 H 1 <0> 0.1339 35 H15 -1.2739 2.9796 0.2764 H 1 <0> 0.1300 36 H16 1.3491 2.5846 -0.4097 H 1 <0> 0.0869 37 H17 1.2643 2.5903 1.2954 H 1 <0> 0.0952 38 H18 2.3468 0.3594 1.2913 H 1 <0> 0.0669 39 H19 2.4393 0.4075 -0.4856 H 1 <0> 0.0666 40 H20 3.8448 2.4463 -0.3572 H 1 <0> 0.0600 41 H21 3.7523 2.3982 1.4197 H 1 <0> 0.0603 42 H22 4.8348 0.1673 1.4157 H 1 <0> 0.0609 43 H23 4.9273 0.2155 -0.3612 H 1 <0> 0.0607 44 H24 6.3328 2.2543 -0.2328 H 1 <0> 0.0555 45 H25 6.2403 2.2061 1.5441 H 1 <0> 0.0555 46 H26 7.3228 -0.0248 1.5400 H 1 <0> 0.0586 47 H27 7.4153 0.0234 -0.2369 H 1 <0> 0.0586 48 H28 8.8208 2.0622 -0.1085 H 1 <0> 0.0611 49 H29 8.7283 2.0141 1.6684 H 1 <0> 0.0611 50 O3 11.1431 0.9152 0.8729 O.co2 1 <0> -0.7804 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 2 18 6 32 1 19 7 8 1 20 7 33 1 21 8 9 2 22 8 34 1 23 9 10 1 24 9 35 1 25 10 11 2 26 10 12 1 27 12 13 1 28 12 36 1 29 12 37 1 30 13 14 1 31 13 38 1 32 13 39 1 33 14 15 1 34 14 40 1 35 14 41 1 36 15 16 1 37 15 42 1 38 15 43 1 39 16 17 1 40 16 44 1 41 16 45 1 42 17 18 1 43 17 46 1 44 17 47 1 45 18 19 1 46 18 48 1 47 18 49 1 48 19 20 2 49 19 50 1 @MOLECULE ZINC01529587 23 22 0 0 0 SMALL USER_CHARGES 4-guanidinobutanamide @ATOM 1 C1 -3.9341 2.8947 0.0363 C.3 1 <0> -0.1213 2 C2 -2.7046 1.9841 0.0256 C.3 1 <0> -0.1413 3 C3 -3.1466 0.5434 0.0198 C.2 1 <0> 0.5151 4 O1 -4.3285 0.2717 0.0240 O.2 1 <0> -0.5423 5 N1 -2.2284 -0.4432 0.0101 N.am 1 <0> -0.8526 6 C4 -3.4854 4.3574 0.0422 C.3 1 <0> 0.0931 7 N2 -4.6627 5.2293 0.0526 N.pl3 1 <0> -0.6959 8 C5 -4.5064 6.5952 0.0593 C.cat 1 <0> 0.7396 9 N3 -3.2454 7.1428 0.0562 N.pl3 1 <0> -0.8057 10 H1 -4.5361 2.7028 -0.8518 H 1 <0> 0.0898 11 H2 -4.5276 2.6931 0.9281 H 1 <0> 0.0898 12 H3 -2.1026 2.1760 0.9138 H 1 <0> 0.1033 13 H4 -2.1111 2.1856 -0.8662 H 1 <0> 0.1032 14 H5 -2.5128 -1.3705 0.0064 H 1 <0> 0.4082 15 H6 -1.2830 -0.2258 0.0028 H 1 <0> 0.4046 16 H7 -2.8834 4.5492 0.9304 H 1 <0> 0.0927 17 H8 -2.8918 4.5589 -0.8495 H 1 <0> 0.0927 18 H9 -5.5524 4.8429 0.0547 H 1 <0> 0.4365 19 H10 -5.5465 8.3463 0.0737 H 1 <0> 0.4523 20 H11 -2.4659 6.5656 0.0494 H 1 <0> 0.4387 21 H12 -3.1352 8.1066 0.0610 H 1 <0> 0.4386 22 N4 -5.6103 7.3282 0.0685 N.pl3 1 <0> -0.7967 23 H13 -6.5299 6.8714 0.0703 H 1 <0> 0.4577 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 am 10 5 14 1 11 5 15 1 12 6 7 1 13 6 16 1 14 6 17 1 15 7 8 1 16 7 18 1 17 8 9 1 18 8 22 2 19 9 20 1 20 9 21 1 21 19 22 1 22 22 23 1 @MOLECULE ZINC01529588 23 22 0 0 0 SMALL USER_CHARGES 5-acetylaminopentanoic acid @ATOM 1 C1 5.5243 9.1285 -0.0017 C.3 1 <0> -0.1702 2 C2 5.4658 7.6226 -0.0092 C.2 1 <0> 0.5045 3 O1 6.4918 6.9760 -0.0225 O.2 1 <0> -0.5512 4 N1 4.2734 6.9945 -0.0012 N.am 1 <0> -0.7292 5 C3 4.2166 5.5306 -0.0085 C.3 1 <0> 0.1147 6 C4 2.7554 5.0768 0.0030 C.3 1 <0> -0.1302 7 C5 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0964 8 C6 1.2350 3.0943 0.0069 C.3 1 <0> -0.1569 9 C7 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4569 10 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6409 11 H1 4.5115 9.5313 0.0102 H 1 <0> 0.0744 12 H2 6.0603 9.4668 0.8851 H 1 <0> 0.0924 13 H3 6.0433 9.4764 -0.8948 H 1 <0> 0.0924 14 H4 3.4528 7.5116 0.0094 H 1 <0> 0.3999 15 H5 4.7244 5.1428 0.8746 H 1 <0> 0.0682 16 H6 4.7074 5.1524 -0.9053 H 1 <0> 0.0682 17 H7 2.2476 5.4646 -0.8801 H 1 <0> 0.0644 18 H8 2.2646 5.4550 0.8998 H 1 <0> 0.0644 19 H9 3.2039 3.1603 0.8785 H 1 <0> 0.0638 20 H10 3.1869 3.1698 -0.9014 H 1 <0> 0.0638 21 H11 0.7272 3.4820 -0.8762 H 1 <0> 0.0628 22 H12 0.7441 3.4725 0.9036 H 1 <0> 0.0628 23 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7785 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 14 1 9 5 6 1 10 5 15 1 11 5 16 1 12 6 7 1 13 6 17 1 14 6 18 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 21 1 20 8 22 1 21 9 10 2 22 9 23 1 @MOLECULE ZINC00113415 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1866 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1851 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5018 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0456 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0865 7 H1 -4.0222 -0.2330 -0.3742 H 1 <0> 0.1352 8 C6 -4.1873 -0.2533 -2.5220 C.3 1 <0> 0.0299 9 O1 -5.5600 -0.6460 -2.4630 O.3 1 <0> -0.3023 10 C7 -6.3307 -0.3601 -3.5452 C.ar 1 <0> 0.1187 11 C8 -5.7757 0.2800 -4.6438 C.ar 1 <0> -0.2056 12 C9 -6.5610 0.5691 -5.7429 C.ar 1 <0> -0.0648 13 C10 -7.8993 0.2215 -5.7485 C.ar 1 <0> -0.0946 14 C11 -8.4549 -0.4161 -4.6546 C.ar 1 <0> -0.0622 15 C12 -7.6723 -0.7130 -3.5556 C.ar 1 <0> -0.1404 16 C13 -8.7538 0.5385 -6.9486 C.3 1 <0> -0.1040 17 C14 -8.7090 -0.6159 -7.9163 C.2 1 <0> 0.5162 18 O2 -8.0482 -1.5992 -7.6569 O.2 1 <0> -0.5364 19 N2 -9.4032 -0.5556 -9.0699 N.am 1 <0> -0.8563 20 O3 -3.4667 -2.0804 -1.1139 O.3 1 <0> -0.5437 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1078 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0803 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0835 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1391 25 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 26 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0830 27 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1081 28 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4334 29 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1472 30 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1394 31 H12 -4.1237 0.8273 -2.6496 H 1 <0> 0.0809 32 H13 -3.7039 -0.7477 -3.3646 H 1 <0> 0.0764 33 H14 -4.7306 0.5524 -4.6396 H 1 <0> 0.1239 34 H15 -6.1295 1.0674 -6.5984 H 1 <0> 0.1261 35 H16 -9.5005 -0.6863 -4.6613 H 1 <0> 0.1327 36 H17 -8.1057 -1.2150 -2.7032 H 1 <0> 0.1341 37 H18 -9.7825 0.7046 -6.6285 H 1 <0> 0.1075 38 H19 -8.3757 1.4367 -7.4368 H 1 <0> 0.1059 39 H20 -9.9317 0.2309 -9.2773 H 1 <0> 0.4034 40 H21 -9.3743 -1.2986 -9.6928 H 1 <0> 0.4045 41 H22 -3.0042 -2.5245 -1.8377 H 1 <0> 0.3903 42 H23 -1.8730 -0.1212 0.7986 H 1 <0> 0.4286 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 42 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 2 39 17 19 am 40 19 39 1 41 19 40 1 42 20 41 1 @MOLECULE ZINC03869586 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0906 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6116 3 C2 -1.1983 -0.8485 0.0031 C.3 1 <0> 0.1804 4 H1 -1.6337 -0.8865 -0.9954 H 1 <0> 0.0979 5 C3 -0.7142 -2.2524 0.4289 C.3 1 <0> -0.1200 6 C4 0.7700 -2.2187 -0.0036 C.3 1 <0> 0.0631 7 H2 1.3889 -2.7571 0.7142 H 1 <0> 0.1154 8 C5 1.1220 -0.7473 -0.0131 C.2 1 <0> 0.5054 9 O1 2.2504 -0.3030 -0.0295 O.2 1 <0> -0.5177 10 O2 0.9229 -2.7755 -1.3107 O.3 1 <0> -0.3394 11 C6 2.1881 -3.4020 -1.5312 C.3 1 <0> 0.2134 12 H3 2.9868 -2.7249 -1.2283 H 1 <0> 0.0581 13 C7 2.3395 -3.7376 -3.0172 C.3 1 <0> 0.1103 14 H4 2.3253 -2.8176 -3.6017 H 1 <0> 0.0628 15 C8 3.6711 -4.4625 -3.2359 C.3 1 <0> 0.1181 16 H5 4.4948 -3.8003 -2.9693 H 1 <0> 0.0775 17 C9 3.7110 -5.7120 -2.3508 C.3 1 <0> 0.0667 18 H6 4.6776 -6.2040 -2.4586 H 1 <0> 0.0649 19 C10 3.5066 -5.3002 -0.8905 C.3 1 <0> 0.0010 20 H7 4.3226 -4.6480 -0.5792 H 1 <0> 0.0565 21 O3 2.2652 -4.6041 -0.7623 O.3 1 <0> -0.3490 22 C11 3.4858 -6.5299 -0.0197 C.2 1 <0> 0.5063 23 O4 4.4863 -7.2186 0.0866 O.co2 1 <0> -0.6880 24 O5 2.4685 -6.8362 0.5784 O.co2 1 <0> -0.6608 25 O6 2.6715 -6.6098 -2.7450 O.3 1 <0> -0.5250 26 O7 3.7886 -4.8428 -4.6084 O.3 1 <0> -0.5429 27 O8 1.2620 -4.5813 -3.4285 O.3 1 <0> -0.5100 28 C12 -2.2063 -0.3206 0.9911 C.ar 1 <0> -0.1478 29 C13 -3.5608 -0.3489 0.6952 C.ar 1 <0> -0.0598 30 C14 -4.4518 0.1476 1.6340 C.ar 1 <0> -0.1712 31 C15 -3.9640 0.6506 2.8255 C.ar 1 <0> 0.0985 32 N2 -2.6689 0.6619 3.0729 N.ar 1 <0> -0.4831 33 C16 -1.7931 0.1924 2.2058 C.ar 1 <0> 0.1162 34 H8 1.0048 1.8381 0.0023 H 1 <0> 0.0848 35 H9 -0.5450 1.8219 -0.8730 H 1 <0> 0.0619 36 H10 -0.5280 1.8123 0.9069 H 1 <0> 0.0612 37 H11 -0.8034 -2.3854 1.5071 H 1 <0> 0.0988 38 H12 -1.2585 -3.0313 -0.1051 H 1 <0> 0.1128 39 H13 2.6377 -7.4247 -2.2255 H 1 <0> 0.3746 40 H14 4.6100 -5.3076 -4.8188 H 1 <0> 0.3761 41 H15 0.3870 -4.1861 -3.3134 H 1 <0> 0.3679 42 H16 -3.9131 -0.7478 -0.2446 H 1 <0> 0.1390 43 H17 -5.5137 0.1417 1.4369 H 1 <0> 0.1373 44 H18 -4.6516 1.0392 3.5621 H 1 <0> 0.1560 45 H19 -0.7403 0.2135 2.4459 H 1 <0> 0.1529 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 8 am 6 2 3 1 7 3 4 1 8 3 5 1 9 3 28 1 10 5 6 1 11 5 37 1 12 5 38 1 13 6 7 1 14 6 8 1 15 6 10 1 16 8 9 2 17 10 11 1 18 11 12 1 19 11 21 1 20 11 13 1 21 13 14 1 22 13 15 1 23 13 27 1 24 15 16 1 25 15 17 1 26 15 26 1 27 17 18 1 28 17 19 1 29 17 25 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 2 34 22 24 1 35 25 39 1 36 26 40 1 37 27 41 1 38 28 33 ar 39 28 29 ar 40 29 30 ar 41 29 42 1 42 30 31 ar 43 30 43 1 44 31 32 ar 45 31 44 1 46 32 33 ar 47 33 45 1 @MOLECULE ZINC00113410 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1393 1.3034 -0.7375 C.3 1 <0> -0.0477 2 N1 0.0864 -0.1636 -0.6820 N.4 1 <0> -0.3864 3 C2 1.0003 -0.6474 0.3614 C.3 1 <0> -0.0540 4 C3 -1.2835 -0.5928 -0.3705 C.3 1 <0> -0.0137 5 C4 -1.3670 -2.1192 -0.4352 C.3 1 <0> -0.1449 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> 0.0155 7 H1 -3.0930 -2.1550 0.8534 H 1 <0> 0.1105 8 C6 -2.8481 -4.0711 -0.0538 C.ar 1 <0> -0.0868 9 C7 -2.3965 -4.8198 -1.1246 C.ar 1 <0> -0.1020 10 C8 -2.4460 -6.2000 -1.0730 C.ar 1 <0> -0.1077 11 C9 -2.9476 -6.8324 0.0507 C.ar 1 <0> -0.0275 12 C10 -3.3994 -6.0826 1.1221 C.ar 1 <0> -0.1051 13 C11 -3.3441 -4.7025 1.0715 C.ar 1 <0> -0.0885 14 Cl1 -3.0106 -8.5660 0.1161 Cl 1 <0> -0.0553 15 C12 -3.7313 -2.0698 -1.1812 C.ar 1 <0> 0.1221 16 C13 -3.3064 -2.0281 -2.4959 C.ar 1 <0> -0.1833 17 C14 -4.1766 -1.5699 -3.4728 C.ar 1 <0> -0.0678 18 C15 -5.4475 -1.1690 -3.0893 C.ar 1 <0> -0.1657 19 C16 -5.8018 -1.2390 -1.7555 C.ar 1 <0> 0.1123 20 N2 -4.9493 -1.6855 -0.8536 N.ar 1 <0> -0.4739 21 H2 1.1558 1.6218 -0.9687 H 1 <0> 0.1259 22 H3 -0.5388 1.6623 -1.5117 H 1 <0> 0.1225 23 H4 -0.1599 1.7145 0.2266 H 1 <0> 0.1229 24 H5 2.0168 -0.3290 0.1303 H 1 <0> 0.1255 25 H6 0.7011 -0.2363 1.3256 H 1 <0> 0.1239 26 H7 0.9611 -1.7359 0.4026 H 1 <0> 0.1253 27 H8 -1.5507 -0.2565 0.6313 H 1 <0> 0.1349 28 H9 -1.9734 -0.1601 -1.0950 H 1 <0> 0.1295 29 H10 -1.0998 -2.4555 -1.4370 H 1 <0> 0.0942 30 H11 -0.6771 -2.5518 0.2893 H 1 <0> 0.1027 31 H12 -2.0053 -4.3260 -2.0019 H 1 <0> 0.1273 32 H13 -2.0935 -6.7848 -1.9097 H 1 <0> 0.1373 33 H14 -3.7913 -6.5757 1.9994 H 1 <0> 0.1398 34 H15 -3.6924 -4.1171 1.9097 H 1 <0> 0.1363 35 H16 -2.3089 -2.3481 -2.7585 H 1 <0> 0.1313 36 H17 -3.8719 -1.5259 -4.5080 H 1 <0> 0.1392 37 H18 -6.1513 -0.8062 -3.8237 H 1 <0> 0.1420 38 H19 -6.7897 -0.9286 -1.4487 H 1 <0> 0.1633 39 H20 0.3633 -0.5442 -1.5745 H 1 <0> 0.4262 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 39 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 15 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 14 1 28 12 13 ar 29 12 33 1 30 13 34 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 20 ar 40 19 38 1 @MOLECULE ZINC00113404 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0539 1.4704 0.2993 C.3 1 <0> -0.0478 2 N1 -0.0295 0.0017 0.2882 N.4 1 <0> -0.3865 3 C2 0.5604 -0.4878 1.5413 C.3 1 <0> -0.0539 4 C3 -1.4006 -0.5099 0.1598 C.3 1 <0> -0.0122 5 C4 -1.3658 -2.0333 0.0229 C.3 1 <0> -0.1440 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> 0.0157 7 H1 -3.3915 -2.2191 0.7321 H 1 <0> 0.1104 8 C6 -3.3990 -2.0640 -1.3963 C.ar 1 <0> -0.0932 9 C7 -2.7600 -2.2998 -2.5992 C.ar 1 <0> -0.1051 10 C8 -3.3146 -1.8395 -3.7786 C.ar 1 <0> -0.1071 11 C9 -4.5095 -1.1427 -3.7551 C.ar 1 <0> -0.0289 12 C10 -5.1487 -0.9070 -2.5509 C.ar 1 <0> -0.1048 13 C11 -4.5960 -1.3727 -1.3727 C.ar 1 <0> -0.0921 14 Cl1 -5.2065 -0.5637 -5.2359 Cl 1 <0> -0.0542 15 C12 -2.7688 -4.0729 -0.1222 C.ar 1 <0> 0.1268 16 C13 -1.7220 -4.7341 -0.7368 C.ar 1 <0> -0.1747 17 C14 -1.7085 -6.1203 -0.7417 C.ar 1 <0> -0.0683 18 C15 -2.7531 -6.7927 -0.1256 C.ar 1 <0> -0.1649 19 C16 -3.7656 -6.0639 0.4686 C.ar 1 <0> 0.1108 20 N2 -3.7430 -4.7452 0.4587 N.ar 1 <0> -0.4759 21 H2 0.9634 1.8500 0.3946 H 1 <0> 0.1253 22 H3 -0.4917 1.8336 -0.6305 H 1 <0> 0.1237 23 H4 -0.6516 1.8175 1.1422 H 1 <0> 0.1229 24 H5 1.5778 -0.1083 1.6365 H 1 <0> 0.1253 25 H6 -0.0372 -0.1408 2.3842 H 1 <0> 0.1237 26 H7 0.5785 -1.5776 1.5330 H 1 <0> 0.1240 27 H8 -1.9744 -0.2377 1.0458 H 1 <0> 0.1344 28 H9 -1.8690 -0.0763 -0.7237 H 1 <0> 0.1343 29 H10 -0.7921 -2.3055 -0.8630 H 1 <0> 0.0938 30 H11 -0.8974 -2.4670 0.9064 H 1 <0> 0.0978 31 H12 -1.8270 -2.8434 -2.6175 H 1 <0> 0.1295 32 H13 -2.8150 -2.0234 -4.7183 H 1 <0> 0.1376 33 H14 -6.0814 -0.3628 -2.5319 H 1 <0> 0.1397 34 H15 -5.0972 -1.1929 -0.4331 H 1 <0> 0.1368 35 H16 -0.9248 -4.1778 -1.2074 H 1 <0> 0.1305 36 H17 -0.9037 -6.6636 -1.2144 H 1 <0> 0.1392 37 H18 -2.7752 -7.8723 -0.1106 H 1 <0> 0.1419 38 H19 -4.5828 -6.5800 0.9505 H 1 <0> 0.1628 39 H20 0.5237 -0.3196 -0.4921 H 1 <0> 0.4265 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 39 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 15 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 14 1 28 12 13 ar 29 12 33 1 30 13 34 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 20 ar 40 19 38 1 @MOLECULE ZINC05934859 20 21 0 0 0 SMALL USER_CHARGES 3,5-dihydroxy-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1090 2 C2 1.2065 -0.6832 -0.0136 C.ar 1 <0> -0.1041 3 C3 2.4004 0.0151 -0.0223 C.ar 1 <0> -0.1042 4 C4 2.3897 1.3989 -0.0147 C.ar 1 <0> 0.0855 5 C5 1.1755 2.0836 0.0020 C.ar 1 <0> 0.1128 6 C6 -0.0167 1.3787 0.0096 C.ar 1 <0> -0.1032 7 N1 1.1790 3.4857 0.0131 N.am 1 <0> -0.4006 8 C7 2.3162 4.1398 -0.3091 C.2 1 <0> 0.4937 9 O1 2.3514 5.3518 -0.2773 O.2 1 <0> -0.4962 10 C8 3.5412 3.3572 -0.7087 C.3 1 <0> 0.2687 11 H1 4.4347 3.9232 -0.4450 H 1 <0> 0.1594 12 O2 3.5538 2.1017 -0.0243 O.3 1 <0> -0.3195 13 O3 3.5212 3.1299 -2.1193 O.3 1 <0> -0.5530 14 O4 0.0086 4.2049 0.3566 O.3 1 <0> -0.3045 15 H2 -0.9267 -0.5551 0.0079 H 1 <0> 0.1373 16 H3 1.2149 -1.7632 -0.0193 H 1 <0> 0.1393 17 H4 3.3392 -0.5187 -0.0355 H 1 <0> 0.1452 18 H5 -0.9584 1.9074 0.0169 H 1 <0> 0.1406 19 H6 4.2826 2.6328 -2.4485 H 1 <0> 0.4053 20 H7 0.1164 5.1656 0.3338 H 1 <0> 0.4065 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 12 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 am 14 7 14 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 19 1 21 14 20 1 @MOLECULE ZINC00113398 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1491 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0917 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1462 4 C4 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0688 5 C5 -0.0298 -0.1295 2.4784 C.ar 1 <0> -0.1043 6 C6 0.2178 1.0789 3.1024 C.ar 1 <0> -0.1219 7 C7 -0.4902 1.4288 4.2369 C.ar 1 <0> -0.1296 8 C8 -1.4462 0.5705 4.7472 C.ar 1 <0> -0.0288 9 C9 -1.6944 -0.6374 4.1226 C.ar 1 <0> -0.0783 10 C10 -0.9894 -0.9854 2.9856 C.ar 1 <0> -0.1228 11 C11 -2.2174 0.9516 5.9846 C.3 1 <0> -0.1345 12 H1 -1.8863 1.9302 6.3321 H 1 <0> 0.0688 13 C12 -3.7112 1.0048 5.6583 C.3 1 <0> -0.1170 14 C13 -1.9749 -0.0729 7.0629 C.2 1 <0> 0.4999 15 O1 -1.2436 -1.0242 6.8467 O.co2 1 <0> -0.6863 16 O2 -2.5100 0.0497 8.1516 O.co2 1 <0> -0.6999 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0505 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0477 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0636 20 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0696 21 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0524 22 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0526 23 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.0514 24 H9 0.8346 -1.5958 1.1912 H 1 <0> 0.0658 25 H10 1.7350 -0.0630 1.2804 H 1 <0> 0.0650 26 H11 0.9647 1.7495 2.7037 H 1 <0> 0.1100 27 H12 -0.2962 2.3726 4.7248 H 1 <0> 0.1111 28 H13 -2.4411 -1.3081 4.5215 H 1 <0> 0.1153 29 H14 -1.1860 -1.9276 2.4956 H 1 <0> 0.1106 30 H15 -3.8866 1.7457 4.8783 H 1 <0> 0.0394 31 H16 -4.0423 0.0261 5.3108 H 1 <0> 0.0469 32 H17 -4.2690 1.2804 6.5533 H 1 <0> 0.0588 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 20 1 8 3 21 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 26 1 18 7 8 ar 19 7 27 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 28 1 24 10 29 1 25 11 12 1 26 11 13 1 27 11 14 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 2 32 14 16 1 @MOLECULE ZINC01713574 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3504 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5977 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5042 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1029 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2986 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5522 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4623 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2861 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4747 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2963 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1099 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1888 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0779 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0853 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0886 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.0944 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3414 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1399 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7506 20 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1262 21 O3 1.8087 -9.6769 0.9890 O.2 1 <0> -1.1875 22 O4 3.9092 -8.2385 1.2417 O.3 1 <0> -1.1849 23 O5 2.3891 -8.6480 3.2583 O.3 1 <0> -1.1656 24 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5483 25 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8222 26 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2010 27 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2307 28 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.0970 29 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0861 30 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0614 31 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0444 32 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3762 33 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4062 34 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4185 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 28 1 20 12 29 1 21 13 14 1 22 13 15 1 23 13 24 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 30 1 29 18 31 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 24 32 1 35 25 33 1 36 25 34 1 @MOLECULE ZINC05934860 20 21 0 0 0 SMALL USER_CHARGES 3,5-dihydroxy-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one @ATOM 1 C1 1.1737 2.0846 0.0020 C.ar 1 <0> -0.1094 2 C2 2.3805 1.4098 -0.0135 C.ar 1 <0> -0.1022 3 C3 2.4058 0.0269 -0.0206 C.ar 1 <0> -0.1039 4 C4 1.2187 -0.6843 -0.0124 C.ar 1 <0> 0.0923 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1060 6 C6 -0.0167 1.3808 0.0096 C.ar 1 <0> -0.1012 7 N1 -1.1933 -0.7369 0.0077 N.am 1 <0> -0.4081 8 C7 -1.1536 -2.0516 0.3155 C.2 1 <0> 0.4825 9 O1 -2.1705 -2.7125 0.2969 O.2 1 <0> -0.4841 10 C8 0.1600 -2.6941 0.6823 C.3 1 <0> 0.2810 11 H1 0.3214 -2.6013 1.7563 H 1 <0> 0.1106 12 O2 1.2246 -2.0442 -0.0170 O.3 1 <0> -0.3313 13 O3 0.1297 -4.0770 0.3235 O.3 1 <0> -0.5076 14 O4 -2.4233 -0.1084 -0.3041 O.3 1 <0> -0.3034 15 H2 1.1607 3.1645 0.0080 H 1 <0> 0.1380 16 H3 3.3070 1.9648 -0.0202 H 1 <0> 0.1404 17 H4 3.3502 -0.4968 -0.0330 H 1 <0> 0.1465 18 H5 -0.9584 1.9096 0.0170 H 1 <0> 0.1415 19 H6 0.9433 -4.5557 0.5333 H 1 <0> 0.4060 20 H7 -3.1869 -0.7008 -0.2720 H 1 <0> 0.4065 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 12 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 am 14 7 14 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 19 1 21 14 20 1 @MOLECULE ZINC04349762 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3896 0.0097 C.ar 1 <0> -0.0906 2 C2 1.1691 2.0940 0.0021 C.ar 1 <0> -0.1449 3 C3 2.3804 1.4164 -0.0135 C.ar 1 <0> 0.1107 4 C4 2.4025 0.0286 -0.0216 C.ar 1 <0> -0.1435 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0709 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0376 7 C7 -1.2714 -0.7647 0.0106 C.2 1 <0> -0.2416 8 C8 -2.1312 -0.6984 -1.0395 C.2 1 <0> 0.1302 9 O1 -3.2792 -1.3783 -1.0768 O.3 1 <0> -0.2154 10 C9 -3.8134 -1.9293 0.0301 C.ar 1 <0> 0.1758 11 C10 -5.1368 -2.3510 0.0428 C.ar 1 <0> -0.1757 12 C11 -5.6660 -2.9233 1.1868 C.ar 1 <0> 0.1896 13 C12 -4.8838 -3.0822 2.3291 C.ar 1 <0> -0.2055 14 C13 -3.5815 -2.6701 2.3350 C.ar 1 <0> 0.0086 15 C14 -3.0361 -2.0875 1.1913 C.ar 1 <0> -0.2481 16 C15 -1.6365 -1.6187 1.1568 C.2 1 <0> 0.4331 17 O2 -0.8326 -1.9150 2.0240 O.2 1 <0> -0.4511 18 O3 -6.9599 -3.3335 1.1962 O.3 1 <0> -0.3234 19 C16 -7.4470 -3.9162 2.4066 C.3 1 <0> 0.2114 20 H1 -7.2819 -3.2264 3.2343 H 1 <0> 0.1196 21 C17 -8.9452 -4.2002 2.2697 C.3 1 <0> 0.0681 22 H2 -9.4710 -3.2752 2.0329 H 1 <0> 0.0785 23 C18 -9.1636 -5.2158 1.1441 C.3 1 <0> 0.0811 24 H3 -8.8284 -4.7898 0.1985 H 1 <0> 0.0862 25 C19 -8.3576 -6.4819 1.4502 C.3 1 <0> 0.0928 26 H4 -8.4633 -7.1888 0.6272 H 1 <0> 0.0734 27 C20 -6.8822 -6.1098 1.6187 C.3 1 <0> 0.1033 28 H5 -6.5032 -5.6940 0.6851 H 1 <0> 0.0847 29 O4 -6.7527 -5.1393 2.6599 O.3 1 <0> -0.3473 30 C21 -6.0791 -7.3600 1.9836 C.3 1 <0> 0.0890 31 O5 -4.6879 -7.0367 2.0267 O.3 1 <0> -0.5667 32 O6 -8.8421 -7.0767 2.6558 O.3 1 <0> -0.5323 33 O7 -10.5524 -5.5408 1.0564 O.3 1 <0> -0.5512 34 O8 -9.4445 -4.7323 3.4983 O.3 1 <0> -0.5132 35 O9 3.5472 2.1133 -0.0214 O.3 1 <0> -0.5000 36 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1284 37 H7 1.1551 3.1739 0.0081 H 1 <0> 0.1320 38 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1322 39 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1282 40 H10 -1.8752 -0.0690 -1.8790 H 1 <0> 0.2007 41 H11 -5.7514 -2.2323 -0.8373 H 1 <0> 0.1513 42 H12 -5.3090 -3.5334 3.2135 H 1 <0> 0.1477 43 H13 -2.9771 -2.7942 3.2214 H 1 <0> 0.1452 44 H14 -6.3979 -7.7244 2.9602 H 1 <0> 0.0687 45 H15 -6.2495 -8.1328 1.2341 H 1 <0> 0.0625 46 H16 -4.1172 -7.7840 2.2526 H 1 <0> 0.3837 47 H17 -9.7737 -7.3336 2.6209 H 1 <0> 0.3853 48 H18 -11.1228 -4.7824 0.8702 H 1 <0> 0.3863 49 H19 -9.3346 -4.1419 4.2562 H 1 <0> 0.3778 50 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 41 1 22 12 13 ar 23 12 18 1 24 13 14 ar 25 13 42 1 26 14 15 ar 27 14 43 1 28 15 16 1 29 16 17 2 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 @MOLECULE ZINC01529594 25 24 0 0 0 SMALL USER_CHARGES diisopropoxyphosphinic acid @ATOM 1 C1 -1.6181 0.9307 -3.2949 C.3 1 <0> -0.1629 2 C2 -0.4354 1.6326 -2.6245 C.3 1 <0> 0.1557 3 C3 -0.0635 2.8824 -3.4250 C.3 1 <0> -0.1638 4 O1 -0.7967 2.0091 -1.2942 O.3 1 <0> -0.7585 5 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.2239 6 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -1.0939 7 O3 -0.7716 1.9950 1.3348 O.3 1 <0> -0.7585 8 C4 -0.3850 1.6043 2.6538 C.3 1 <0> 0.1557 9 C5 0.0023 2.8454 3.4605 C.3 1 <0> -0.1638 10 C6 -1.5547 0.8951 3.3391 C.3 1 <0> -0.1629 11 H1 -1.8830 0.0404 -2.7246 H 1 <0> 0.0610 12 H2 -2.4713 1.6082 -3.3281 H 1 <0> 0.0581 13 H3 -1.3425 0.6436 -4.3097 H 1 <0> 0.0621 14 H4 0.4179 0.9552 -2.5913 H 1 <0> 0.0570 15 H5 0.7791 3.3824 -2.9474 H 1 <0> 0.0638 16 H6 0.2121 2.5952 -4.4397 H 1 <0> 0.0616 17 H7 -0.9167 3.5598 -3.4582 H 1 <0> 0.0580 18 H8 0.4674 0.9273 2.5971 H 1 <0> 0.0570 19 H9 -0.8501 3.5224 3.5172 H 1 <0> 0.0580 20 H10 0.2972 2.5474 4.4666 H 1 <0> 0.0617 21 H11 0.8356 3.3506 2.9722 H 1 <0> 0.0638 22 H12 -1.8306 0.0109 2.7645 H 1 <0> 0.0610 23 H13 -1.2598 0.5971 4.3453 H 1 <0> 0.0621 24 H14 -2.4071 1.5721 3.3959 H 1 <0> 0.0581 25 O4 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1143 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 5 6 2 13 5 7 1 14 5 25 1 15 7 8 1 16 8 9 1 17 8 10 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE ZINC00113355 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0479 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5056 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0441 4 C3 -1.3553 -2.0424 0.0040 C.3 1 <0> 0.1349 5 H1 -0.8281 -2.4035 0.8871 H 1 <0> 0.1326 6 C4 -2.7691 -2.5640 0.0147 C.ar 1 <0> -0.1267 7 C5 -3.4628 -2.7041 -1.1733 C.ar 1 <0> -0.1176 8 C6 -4.7599 -3.1823 -1.1669 C.ar 1 <0> -0.0922 9 C7 -5.3666 -3.5211 0.0273 C.ar 1 <0> -0.1270 10 C8 -4.6729 -3.3815 1.2204 C.ar 1 <0> 0.1181 11 C9 -3.3690 -2.9071 1.2106 C.ar 1 <0> -0.1312 12 O1 -5.2674 -3.7142 2.3963 O.3 1 <0> -0.4966 13 O2 -0.6865 -2.5032 -1.1717 O.3 1 <0> -0.5474 14 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1288 15 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1235 16 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1242 17 H5 0.4744 -0.3295 -0.8281 H 1 <0> 0.4339 18 H6 -1.8863 -0.1610 0.9092 H 1 <0> 0.1449 19 H7 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1373 20 H8 -2.9906 -2.4391 -2.1078 H 1 <0> 0.1260 21 H9 -5.2996 -3.2908 -2.0961 H 1 <0> 0.1375 22 H10 -6.3801 -3.8940 0.0319 H 1 <0> 0.1388 23 H11 -2.8252 -2.8020 2.1378 H 1 <0> 0.1339 24 H12 -5.1357 -4.6361 2.6566 H 1 <0> 0.4010 25 H13 -1.1017 -2.2189 -1.9974 H 1 <0> 0.3891 26 H14 0.4901 -0.3383 0.8195 H 1 <0> 0.4317 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 26 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 6 1 13 4 13 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 20 1 18 8 9 ar 19 8 21 1 20 9 10 ar 21 9 22 1 22 10 11 ar 23 10 12 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE ZINC04096030 30 30 0 0 0 SMALL USER_CHARGES N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -4.2171 0.6467 2.3606 C.3 1 <0> -0.1697 2 C2 -3.4872 0.1014 1.1602 C.2 1 <0> 0.5143 3 O1 -4.1086 -0.2407 0.1765 O.2 1 <0> -0.5435 4 N1 -2.1439 -0.0060 1.1798 N.am 1 <0> -0.7097 5 C3 -1.4343 -0.5361 0.0129 C.3 1 <0> 0.1385 6 H1 -1.9456 -0.2231 -0.8975 H 1 <0> 0.1198 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1128 8 H2 0.5148 -0.3569 -0.8928 H 1 <0> 0.0903 9 C5 0.7330 -0.5135 1.2481 C.3 1 <0> 0.0484 10 H3 0.2488 -0.1186 2.1413 H 1 <0> 0.0716 11 C6 0.6802 -2.0433 1.2714 C.3 1 <0> 0.0596 12 H4 1.1999 -2.4383 0.3985 H 1 <0> 0.0873 13 O2 -0.6829 -2.4720 1.2490 O.3 1 <0> -0.3741 14 C7 -1.4034 -2.0650 0.0839 C.3 1 <0> 0.2492 15 H5 -2.4229 -2.4473 0.1348 H 1 <0> 0.1155 16 O3 -0.7578 -2.5833 -1.0809 O.3 1 <0> -0.5724 17 C8 1.3560 -2.5578 2.5440 C.3 1 <0> 0.0813 18 O4 1.4093 -3.9855 2.5111 O.3 1 <0> -0.5611 19 O5 2.0952 -0.0832 1.2120 O.3 1 <0> -0.5543 20 O6 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5524 21 H6 -3.4978 0.8982 3.1399 H 1 <0> 0.0760 22 H7 -4.7701 1.5412 2.0741 H 1 <0> 0.0983 23 H8 -4.9115 -0.1051 2.7360 H 1 <0> 0.0977 24 H9 -1.6469 0.2676 1.9666 H 1 <0> 0.4043 25 H10 -0.7024 -3.5484 -1.1033 H 1 <0> 0.3942 26 H11 2.3681 -2.1578 2.6050 H 1 <0> 0.0618 27 H12 0.7847 -2.2355 3.4145 H 1 <0> 0.0571 28 H13 1.8262 -4.3815 3.2886 H 1 <0> 0.3846 29 H14 2.6187 -0.3707 1.9724 H 1 <0> 0.3846 30 H15 0.8606 1.8301 0.0037 H 1 <0> 0.3903 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC04096031 20 19 0 0 0 SMALL USER_CHARGES 2-guanidinobutanedioic acid @ATOM 1 C1 0.9565 1.9950 -0.5642 C.3 1 <0> -0.1556 2 C2 0.1385 2.0668 0.7267 C.3 1 <0> 0.1013 3 H1 -0.7962 1.5215 0.5955 H 1 <0> 0.0964 4 C3 0.9252 1.4509 1.8549 C.2 1 <0> 0.4516 5 O1 1.2126 2.1137 2.8234 O.co2 1 <0> -0.6327 6 N1 -0.1535 3.4673 1.0427 N.pl3 1 <0> -0.6253 7 C4 -1.2515 3.7852 1.8066 C.cat 1 <0> 0.7412 8 N2 -2.0754 2.7889 2.2741 N.pl3 1 <0> -0.8107 9 C5 0.1238 2.4981 -1.7152 C.2 1 <0> 0.4611 10 O2 -1.0078 2.8753 -1.5226 O.co2 1 <0> -0.6481 11 H2 1.2493 0.9620 -0.7519 H 1 <0> 0.1044 12 H3 1.8487 2.6130 -0.4638 H 1 <0> 0.0726 13 H4 0.4279 4.1702 0.7128 H 1 <0> 0.4227 14 H5 -2.2619 5.3559 2.6191 H 1 <0> 0.4348 15 H6 -1.8821 1.8616 2.0650 H 1 <0> 0.4372 16 H7 -2.8501 3.0131 2.8131 H 1 <0> 0.4223 17 O3 1.3068 0.1659 1.7837 O.co2 1 <0> -0.7369 18 N3 -1.4603 5.0696 2.0568 N.pl3 1 <0> -0.8178 19 H8 -0.8154 5.7766 1.6848 H 1 <0> 0.4462 20 O4 0.6392 2.5271 -2.9542 O.co2 1 <0> -0.7646 @BOND 1 1 2 1 2 1 9 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 17 1 10 6 7 1 11 6 13 1 12 7 8 1 13 7 18 2 14 8 15 1 15 8 16 1 16 9 10 2 17 9 20 1 18 14 18 1 19 18 19 1 @MOLECULE ZINC12494006 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0334 1.4970 -0.2410 C.3 1 <0> -0.1550 2 C2 0.0028 -0.0130 0.0032 C.3 1 <0> -0.0846 3 H1 0.5561 -0.2197 0.9193 H 1 <0> 0.0758 4 C3 0.6914 -0.7038 -1.1755 C.3 1 <0> -0.1180 5 C4 2.1569 -0.2685 -1.2365 C.3 1 <0> -0.1211 6 C5 2.8455 -0.9593 -2.4152 C.3 1 <0> -0.1153 7 C6 4.3110 -0.5240 -2.4762 C.3 1 <0> -0.0980 8 C7 5.0439 -1.0239 -1.2296 C.3 1 <0> -0.1493 9 C8 4.9673 -1.1157 -3.7252 C.3 1 <0> -0.1491 10 C9 -1.4264 -0.5418 0.1402 C.3 1 <0> -0.0716 11 H2 -2.0130 -0.2756 -0.7391 H 1 <0> 0.0702 12 C10 -1.4139 -2.0790 0.3320 C.3 1 <0> -0.1204 13 C11 -2.1466 -2.3592 1.6725 C.3 1 <0> -0.1142 14 C12 -3.0368 -1.1230 1.8421 C.3 1 <0> -0.0721 15 H3 -3.8966 -1.1788 1.1744 H 1 <0> 0.0751 16 C13 -2.0785 0.0180 1.3997 C.3 1 <0> -0.0561 17 C14 -2.9078 1.2757 1.2344 C.3 1 <0> -0.1081 18 C15 -3.4630 1.6445 2.6212 C.3 1 <0> -0.1153 19 C16 -4.2779 0.4998 3.2118 C.3 1 <0> -0.0634 20 H4 -5.1287 0.3239 2.5535 H 1 <0> 0.0667 21 C17 -3.4865 -0.8212 3.2589 C.3 1 <0> -0.1198 22 H5 -2.6261 -0.7198 3.9204 H 1 <0> 0.1110 23 C18 -4.4259 -1.9038 3.7500 C.2 1 <0> 0.3934 24 O1 -4.5425 -2.9621 3.1682 O.2 1 <0> -0.4478 25 C19 -5.1865 -1.6021 4.9681 C.2 1 <0> -0.2446 26 C20 -5.3742 -0.3370 5.3439 C.2 1 <0> -0.0084 27 C21 -4.8208 0.8688 4.5795 C.3 1 <0> -0.0222 28 C22 -5.9315 1.9123 4.4166 C.3 1 <0> -0.1058 29 C23 -6.5227 2.2573 5.7835 C.3 1 <0> -0.1156 30 C24 -7.1777 1.0094 6.3808 C.3 1 <0> 0.1082 31 H6 -7.6731 1.2699 7.3161 H 1 <0> 0.0612 32 C25 -6.1531 -0.0895 6.6226 C.3 1 <0> -0.1322 33 O2 -8.1380 0.4867 5.4607 O.3 1 <0> -0.5654 34 C26 -3.6917 1.5205 5.3803 C.3 1 <0> -0.1487 35 C27 -1.0142 0.2432 2.4756 C.3 1 <0> -0.1531 36 H7 0.9851 1.8831 -0.2809 H 1 <0> 0.0531 37 H8 -0.5363 1.7002 -1.1864 H 1 <0> 0.0517 38 H9 -0.5748 1.9834 0.5704 H 1 <0> 0.0624 39 H10 0.6386 -1.7846 -1.0445 H 1 <0> 0.0636 40 H11 0.1908 -0.4254 -2.1028 H 1 <0> 0.0585 41 H12 2.2097 0.8123 -1.3675 H 1 <0> 0.0616 42 H13 2.6575 -0.5469 -0.3092 H 1 <0> 0.0618 43 H14 2.7928 -2.0401 -2.2841 H 1 <0> 0.0601 44 H15 2.3449 -0.6809 -3.3425 H 1 <0> 0.0596 45 H16 4.3654 0.5639 -2.5179 H 1 <0> 0.0674 46 H17 6.0879 -0.7137 -1.2731 H 1 <0> 0.0518 47 H18 4.5763 -0.6023 -0.3398 H 1 <0> 0.0562 48 H19 4.9895 -2.1117 -1.1879 H 1 <0> 0.0532 49 H20 4.4452 -0.7595 -4.6133 H 1 <0> 0.0532 50 H21 6.0113 -0.8055 -3.7687 H 1 <0> 0.0533 51 H22 4.9129 -2.2035 -3.6835 H 1 <0> 0.0536 52 H23 -1.9406 -2.5629 -0.4905 H 1 <0> 0.0611 53 H24 -0.3871 -2.4412 0.3840 H 1 <0> 0.0665 54 H25 -2.7515 -3.2630 1.5998 H 1 <0> 0.0731 55 H26 -1.4333 -2.4362 2.4931 H 1 <0> 0.0620 56 H27 -2.2824 2.0853 0.8582 H 1 <0> 0.0720 57 H28 -3.7300 1.0895 0.5434 H 1 <0> 0.0627 58 H29 -2.6326 1.8735 3.2890 H 1 <0> 0.0754 59 H30 -4.0989 2.5250 2.5287 H 1 <0> 0.0672 60 H31 -5.5953 -2.4068 5.5613 H 1 <0> 0.1309 61 H32 -5.5187 2.8131 3.9626 H 1 <0> 0.0712 62 H33 -6.7149 1.5103 3.7741 H 1 <0> 0.0756 63 H34 -5.7296 2.6043 6.4458 H 1 <0> 0.0811 64 H35 -7.2710 3.0415 5.6689 H 1 <0> 0.0751 65 H36 -6.6255 -1.0165 6.9475 H 1 <0> 0.0846 66 H37 -5.4765 0.2687 7.3985 H 1 <0> 0.0885 67 H38 -8.5928 -0.3066 5.7751 H 1 <0> 0.3778 68 H39 -3.3462 2.4140 4.8603 H 1 <0> 0.0719 69 H40 -4.0591 1.7949 6.3692 H 1 <0> 0.0597 70 H41 -2.8654 0.8170 5.4821 H 1 <0> 0.0577 71 H42 -0.3381 1.0367 2.1574 H 1 <0> 0.0629 72 H43 -1.4970 0.5300 3.4098 H 1 <0> 0.0592 73 H44 -0.4493 -0.6768 2.6261 H 1 <0> 0.0567 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 9 1 19 7 45 1 20 8 46 1 21 8 47 1 22 8 48 1 23 9 49 1 24 9 50 1 25 9 51 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 52 1 31 12 53 1 32 13 14 1 33 13 54 1 34 13 55 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 35 1 40 17 18 1 41 17 56 1 42 17 57 1 43 18 19 1 44 18 58 1 45 18 59 1 46 19 20 1 47 19 27 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 2 52 23 25 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC04349785 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0220 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3024 3 C2 -1.2014 -0.6380 0.0101 C.ar 1 <0> 0.0839 4 C3 -2.3683 0.0980 0.0195 C.ar 1 <0> -0.0959 5 C4 -3.5974 -0.5616 0.0286 C.ar 1 <0> -0.2089 6 C5 -3.6552 -1.9665 0.0337 C.ar 1 <0> 0.1481 7 C6 -2.4711 -2.6930 0.0204 C.ar 1 <0> -0.1737 8 C7 -1.2551 -2.0345 0.0031 C.ar 1 <0> 0.1640 9 O2 -0.1020 -2.7518 -0.0151 O.3 1 <0> -0.3092 10 C8 -0.2237 -4.1756 -0.0213 C.3 1 <0> 0.2073 11 H1 -0.8522 -4.4830 -0.8571 H 1 <0> 0.1190 12 C9 1.1638 -4.8060 -0.1672 C.3 1 <0> 0.0692 13 H2 1.6350 -4.4423 -1.0803 H 1 <0> 0.0786 14 C10 2.0218 -4.4182 1.0411 C.3 1 <0> 0.0812 15 H3 2.1590 -3.3370 1.0588 H 1 <0> 0.0875 16 C11 1.3117 -4.8657 2.3224 C.3 1 <0> 0.0934 17 H4 1.8886 -4.5447 3.1897 H 1 <0> 0.0729 18 C12 -0.0815 -4.2330 2.3720 C.3 1 <0> 0.1036 19 H5 0.0132 -3.1477 2.4082 H 1 <0> 0.0850 20 O3 -0.8159 -4.6087 1.2049 O.3 1 <0> -0.3486 21 C13 -0.8200 -4.7225 3.6194 C.3 1 <0> 0.0894 22 O4 -2.0731 -4.0442 3.7279 O.3 1 <0> -0.5666 23 O5 1.1914 -6.2896 2.3293 O.3 1 <0> -0.5325 24 O6 3.2951 -5.0602 0.9490 O.3 1 <0> -0.5517 25 O7 1.0382 -6.2281 -0.2284 O.3 1 <0> -0.5134 26 O8 -4.8456 -2.5981 0.0580 O.3 1 <0> -0.2113 27 C14 -5.9844 -1.9625 -0.2240 C.2 1 <0> 0.1340 28 C15 -6.0828 -0.6072 -0.2503 C.2 1 <0> -0.2469 29 C16 -4.8701 0.1843 0.0302 C.2 1 <0> 0.4326 30 O9 -4.9168 1.3825 0.2501 O.2 1 <0> -0.4503 31 C17 -7.3739 0.0576 -0.5526 C.ar 1 <0> -0.0325 32 C18 -7.5127 0.8190 -1.7119 C.ar 1 <0> -0.0790 33 C19 -8.7146 1.4360 -1.9902 C.ar 1 <0> -0.1426 34 C20 -9.7850 1.2996 -1.1171 C.ar 1 <0> 0.1100 35 C21 -9.6498 0.5424 0.0384 C.ar 1 <0> -0.1431 36 C22 -8.4526 -0.0825 0.3190 C.ar 1 <0> -0.0880 37 O10 -10.9678 1.9092 -1.3939 O.3 1 <0> -0.4991 38 H6 1.0053 1.8021 0.0021 H 1 <0> 0.1058 39 H7 -0.5445 1.7859 -0.8732 H 1 <0> 0.0582 40 H8 -0.5275 1.7763 0.9067 H 1 <0> 0.0591 41 H9 -2.3304 1.1774 0.0202 H 1 <0> 0.1550 42 H10 -2.5003 -3.7726 0.0191 H 1 <0> 0.1628 43 H11 -0.9934 -5.7958 3.5412 H 1 <0> 0.0689 44 H12 -0.2169 -4.5154 4.5034 H 1 <0> 0.0622 45 H13 -2.5964 -4.3056 4.4980 H 1 <0> 0.3830 46 H14 2.0378 -6.7560 2.2949 H 1 <0> 0.3850 47 H15 3.7972 -4.8261 0.1564 H 1 <0> 0.3861 48 H16 0.5025 -6.5442 -0.9688 H 1 <0> 0.3772 49 H17 -6.8646 -2.5495 -0.4408 H 1 <0> 0.2001 50 H18 -6.6800 0.9261 -2.3912 H 1 <0> 0.1255 51 H19 -8.8227 2.0261 -2.8882 H 1 <0> 0.1317 52 H20 -10.4844 0.4385 0.7159 H 1 <0> 0.1324 53 H21 -8.3495 -0.6755 1.2157 H 1 <0> 0.1295 54 H22 -11.5772 1.3675 -1.9137 H 1 <0> 0.3919 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 41 1 10 5 29 1 11 5 6 ar 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 42 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 43 1 35 21 44 1 36 22 45 1 37 23 46 1 38 24 47 1 39 25 48 1 40 26 27 1 41 27 28 2 42 27 49 1 43 28 29 1 44 28 31 1 45 29 30 2 46 31 36 ar 47 31 32 ar 48 32 33 ar 49 32 50 1 50 33 34 ar 51 33 51 1 52 34 35 ar 53 34 37 1 54 35 36 ar 55 35 52 1 56 36 53 1 57 37 54 1 @MOLECULE ZINC04096036 33 34 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-3-carboxamide @ATOM 1 C1 -0.0130 3.8056 0.0222 C.ar 1 <0> -0.1194 2 C2 -1.2324 3.1509 0.0307 C.ar 1 <0> 0.0288 3 C3 -1.2339 1.7511 0.0175 C.ar 1 <0> -0.1352 4 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.1955 5 N1 1.1219 1.7440 0.0007 N.ar 1 <0> -0.3357 6 C5 1.1538 3.0632 0.0071 C.ar 1 <0> 0.1479 7 C6 2.3848 1.0017 -0.0153 C.3 1 <0> 0.2476 8 H1 2.2420 -0.0050 0.3775 H 1 <0> 0.1620 9 C7 2.9694 0.9500 -1.4499 C.3 1 <0> 0.0768 10 H2 2.7943 1.8888 -1.9753 H 1 <0> 0.1022 11 C8 4.4792 0.7426 -1.1777 C.3 1 <0> 0.0491 12 H3 5.0766 1.3418 -1.8647 H 1 <0> 0.1023 13 C9 4.6715 1.2272 0.2725 C.3 1 <0> 0.0503 14 H4 5.0071 0.4001 0.8982 H 1 <0> 0.1133 15 O1 3.3975 1.7051 0.7358 O.3 1 <0> -0.3419 16 C10 5.7005 2.3588 0.3106 C.3 1 <0> 0.0748 17 O2 5.9586 2.7224 1.6683 O.3 1 <0> -0.5643 18 O3 4.8228 -0.6397 -1.2929 O.3 1 <0> -0.5348 19 O4 2.4272 -0.1509 -2.1821 O.3 1 <0> -0.5314 20 C11 -2.5077 1.0007 0.0194 C.2 1 <0> 0.5669 21 O5 -2.4971 -0.2147 0.0127 O.2 1 <0> -0.5042 22 N2 -3.6807 1.6644 0.0286 N.am 1 <0> -0.8320 23 H5 0.0269 4.8848 0.0276 H 1 <0> 0.1969 24 H6 -2.1589 3.7057 0.0425 H 1 <0> 0.1820 25 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.2212 26 H8 2.1067 3.5715 0.0007 H 1 <0> 0.2122 27 H9 6.6260 2.0244 -0.1582 H 1 <0> 0.0768 28 H10 5.3112 3.2222 -0.2290 H 1 <0> 0.0601 29 H11 6.6033 3.4361 1.7686 H 1 <0> 0.3945 30 H12 5.7578 -0.8273 -1.1321 H 1 <0> 0.3986 31 H13 2.7627 -0.2254 -3.0860 H 1 <0> 0.4087 32 H14 -3.6892 2.6343 0.0340 H 1 <0> 0.4050 33 H15 -4.5165 1.1720 0.0299 H 1 <0> 0.4252 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 1 14 7 15 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 19 1 19 11 12 1 20 11 13 1 21 11 18 1 22 13 14 1 23 13 15 1 24 13 16 1 25 16 17 1 26 16 27 1 27 16 28 1 28 17 29 1 29 18 30 1 30 19 31 1 31 20 21 2 32 20 22 am 33 22 32 1 34 22 33 1 @MOLECULE ZINC01733699 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.1211 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2587 3 C2 -1.7518 -0.4668 0.0163 C.3 1 <0> -0.0823 4 C3 -1.8771 -1.9917 0.0093 C.3 1 <0> -0.1769 5 C4 -3.3341 -2.3761 0.0211 C.2 1 <0> 0.3503 6 O1 -3.7731 -3.1056 -0.8353 O.2 1 <0> -0.4544 7 H1 1.0001 2.1870 0.0043 H 1 <0> 0.1047 8 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.0780 9 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.0785 10 H4 -2.2257 -0.0675 0.9130 H 1 <0> 0.0904 11 H5 -2.2427 -0.0579 -0.8669 H 1 <0> 0.0853 12 H6 -1.4032 -2.3910 -0.8874 H 1 <0> 0.0962 13 H7 -1.3862 -2.4006 0.8924 H 1 <0> 0.1090 14 H8 -3.9858 -1.9993 0.7956 H 1 <0> 0.1010 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 12 1 11 4 13 1 12 5 6 2 13 5 14 1 @MOLECULE ZINC00394712 16 16 0 0 0 SMALL USER_CHARGES 4-amino-5-methyl-1H-pyrimidin-2-one @ATOM 1 C1 -1.2857 -0.7868 0.0106 C.3 1 <0> -0.0868 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2554 3 C3 -0.0163 1.3499 0.0095 C.2 1 <0> 0.1889 4 N1 1.1631 2.0324 0.0019 N.am 1 <0> -0.6401 5 H1 1.1591 3.0324 0.0073 H 1 <0> 0.4281 6 C4 2.3331 1.3678 -0.0129 C.2 1 <0> 0.6457 7 O1 3.3793 1.9950 -0.0191 O.2 1 <0> -0.5395 8 N2 2.3675 0.0363 -0.0204 N.2 1 <0> -0.5996 9 C5 1.2447 -0.6702 -0.0134 C.2 1 <0> 0.4644 10 N3 1.2925 -2.0450 -0.0208 N.pl3 1 <0> -0.7477 11 H2 -2.1298 -0.0974 0.0227 H 1 <0> 0.0687 12 H3 -1.3381 -1.4098 -0.8823 H 1 <0> 0.0761 13 H4 -1.3204 -1.4194 0.8976 H 1 <0> 0.0681 14 H5 -0.9555 1.8830 0.0168 H 1 <0> 0.1797 15 H6 0.8409 -2.3986 0.7983 H 1 <0> 0.3719 16 H7 2.1489 -2.5005 -0.0314 H 1 <0> 0.3777 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 1 10 4 6 am 11 6 7 2 12 6 8 1 13 8 9 2 14 9 10 1 15 10 15 1 16 10 16 1 @MOLECULE ZINC00901817 16 16 0 0 0 SMALL USER_CHARGES 2-(2,5-dioxoimidazolidin-4-yl)acetic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1610 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> 0.1105 3 H1 -2.3768 0.2345 -0.8143 H 1 <0> 0.1319 4 C3 -3.8152 1.6427 -0.0420 C.2 1 <0> 0.5271 5 O1 -4.2191 2.3671 -0.9262 O.2 1 <0> -0.4771 6 N1 -4.4606 1.3042 1.0916 N.am 1 <0> -0.6823 7 C4 -3.7254 0.4851 1.8523 C.2 1 <0> 0.6979 8 O2 -4.0951 0.0439 2.9228 O.2 1 <0> -0.5622 9 N2 -2.5289 0.2016 1.2984 N.am 1 <0> -0.6992 10 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4668 11 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6369 12 H2 -1.3915 2.5607 0.9126 H 1 <0> 0.0772 13 H3 -1.4000 2.5704 -0.8673 H 1 <0> 0.0932 14 H4 -5.3487 1.6155 1.3267 H 1 <0> 0.4264 15 H5 -1.8369 -0.3688 1.6681 H 1 <0> 0.4482 16 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7604 @BOND 1 1 2 1 2 1 10 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 2 9 4 6 am 10 6 7 am 11 6 14 1 12 7 8 2 13 7 9 am 14 9 15 1 15 10 11 2 16 10 16 1 @MOLECULE ZINC01081234 16 16 0 0 0 SMALL USER_CHARGES 2-(2,5-dioxoimidazolidin-4-yl)acetic acid @ATOM 1 C1 -2.0793 1.8820 -1.2372 C.3 1 <0> -0.1610 2 C2 -1.2347 2.1072 0.0185 C.3 1 <0> 0.1106 3 H1 -1.8286 1.9379 0.9167 H 1 <0> 0.1330 4 C3 -0.0144 1.2081 0.0087 C.2 1 <0> 0.5268 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4769 6 N1 1.0485 2.0367 0.0030 N.am 1 <0> -0.6828 7 C4 0.6732 3.3209 0.0127 C.2 1 <0> 0.6986 8 O2 1.4534 4.2527 0.0101 O.2 1 <0> -0.5628 9 N2 -0.6642 3.4653 0.0256 N.am 1 <0> -0.6995 10 C5 -3.3446 2.6953 -1.1441 C.2 1 <0> 0.4665 11 O3 -3.5498 3.3844 -0.1731 O.co2 1 <0> -0.6365 12 H2 -1.5131 2.1903 -2.1161 H 1 <0> 0.0778 13 H3 -2.3322 0.8250 -1.3203 H 1 <0> 0.0933 14 H4 1.9716 1.7388 -0.0064 H 1 <0> 0.4263 15 H5 -1.1568 4.3009 0.0347 H 1 <0> 0.4474 16 O4 -4.2437 2.6543 -2.1400 O.co2 1 <0> -0.7606 @BOND 1 1 2 1 2 1 10 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 2 9 4 6 am 10 6 7 am 11 6 14 1 12 7 8 2 13 7 9 am 14 9 15 1 15 10 11 2 16 10 16 1 @MOLECULE ZINC00968157 51 54 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 -7.3415 1.3713 3.1375 C.3 1 <0> -0.1942 2 C2 -6.2562 1.2495 4.1760 C.2 1 <0> 0.4020 3 O1 -6.5385 1.2849 5.3555 O.2 1 <0> -0.4637 4 C3 -4.8627 1.0886 3.7621 C.2 1 <0> -0.2124 5 C4 -3.8029 0.9684 4.5899 C.2 1 <0> -0.0617 6 C5 -2.5194 0.8501 3.7677 C.3 1 <0> -0.1022 7 C6 -2.9202 1.5739 2.4792 C.3 1 <0> -0.0824 8 H1 -2.9065 2.6569 2.6022 H 1 <0> 0.0874 9 C7 -4.3731 1.0288 2.3541 C.3 1 <0> -0.0261 10 C8 -5.0682 1.8557 1.2976 C.3 1 <0> -0.1128 11 C9 -4.3590 1.5626 -0.0358 C.3 1 <0> -0.1235 12 C10 -2.8631 1.8510 0.0372 C.3 1 <0> -0.0672 13 H2 -2.7158 2.9246 0.1548 H 1 <0> 0.0718 14 C11 -2.1923 1.1386 1.2216 C.3 1 <0> -0.0794 15 H3 -2.2686 0.0580 1.1003 H 1 <0> 0.0923 16 C12 -0.7222 1.5713 1.2982 C.3 1 <0> -0.1135 17 C13 0.0100 1.0734 0.0504 C.3 1 <0> -0.0972 18 C14 -0.7159 1.5814 -1.1819 C.2 1 <0> -0.0178 19 C15 0.0132 2.1595 -2.1361 C.2 1 <0> -0.2424 20 C16 -0.6382 2.6837 -3.3416 C.2 1 <0> 0.3870 21 O2 -0.1217 3.5375 -4.0317 O.2 1 <0> -0.4563 22 C17 -1.9895 2.0884 -3.6861 C.3 1 <0> -0.1602 23 C18 -2.8485 2.1434 -2.4236 C.3 1 <0> -0.1058 24 C19 -2.1997 1.3992 -1.2698 C.3 1 <0> -0.0287 25 C20 -2.4835 -0.0933 -1.4506 C.3 1 <0> -0.1502 26 C21 -4.3231 -0.4313 1.8996 C.3 1 <0> -0.1537 27 H4 -7.3519 0.5492 2.5683 H 1 <0> 0.0835 28 H5 -8.3065 1.4832 3.6318 H 1 <0> 0.0811 29 H6 -7.1500 2.2435 2.5125 H 1 <0> 0.0973 30 H7 -3.8540 0.9575 5.6686 H 1 <0> 0.1379 31 H8 -1.6933 1.3649 4.2581 H 1 <0> 0.0794 32 H9 -2.2702 -0.1947 3.5820 H 1 <0> 0.0935 33 H10 -4.9843 2.9153 1.5390 H 1 <0> 0.0669 34 H11 -6.1183 1.5712 1.2313 H 1 <0> 0.0760 35 H12 -4.8016 2.1816 -0.8162 H 1 <0> 0.0673 36 H13 -4.5056 0.5133 -0.2920 H 1 <0> 0.0765 37 H14 -0.2591 1.1433 2.1873 H 1 <0> 0.0726 38 H15 -0.6651 2.6588 1.3444 H 1 <0> 0.0667 39 H16 0.0215 -0.0165 0.0441 H 1 <0> 0.0841 40 H17 1.0330 1.4495 0.0527 H 1 <0> 0.0776 41 H18 1.0809 2.2637 -2.0111 H 1 <0> 0.1339 42 H19 -1.8695 1.1436 -3.9911 H 1 <0> 0.0903 43 H20 -2.4598 2.6689 -4.4798 H 1 <0> 0.0913 44 H21 -3.8194 1.6953 -2.6345 H 1 <0> 0.0842 45 H22 -2.9926 3.1855 -2.1382 H 1 <0> 0.0700 46 H23 -2.0867 -0.6444 -0.5980 H 1 <0> 0.0639 47 H24 -3.5596 -0.2531 -1.5175 H 1 <0> 0.0700 48 H25 -2.0063 -0.4457 -2.3650 H 1 <0> 0.0589 49 H26 -3.8612 -0.4894 0.9140 H 1 <0> 0.0758 50 H27 -3.7366 -1.0132 2.6105 H 1 <0> 0.0566 51 H28 -5.3358 -0.8313 1.8504 H 1 <0> 0.0555 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 4 1 7 4 9 1 8 4 5 2 9 5 6 1 10 5 30 1 11 6 7 1 12 6 31 1 13 6 32 1 14 7 8 1 15 7 14 1 16 7 9 1 17 9 10 1 18 9 26 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 24 1 27 12 14 1 28 14 15 1 29 14 16 1 30 16 17 1 31 16 37 1 32 16 38 1 33 17 18 1 34 17 39 1 35 17 40 1 36 18 24 1 37 18 19 2 38 19 20 1 39 19 41 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 42 1 44 22 43 1 45 23 24 1 46 23 44 1 47 23 45 1 48 24 25 1 49 25 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC00409255 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3581 0.0095 C.ar 1 <0> -0.1248 2 C2 1.1680 2.0908 0.0021 C.ar 1 <0> -0.1317 3 C3 2.3776 1.4650 -0.0127 C.ar 1 <0> -0.0916 4 C4 2.4344 0.0616 -0.0208 C.ar 1 <0> -0.0739 5 C5 1.2299 -0.6835 -0.0133 C.ar 1 <0> -0.0585 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1032 7 C7 1.2791 -2.0952 -0.0208 C.ar 1 <0> 0.0693 8 C8 2.4780 -2.7366 -0.0347 C.ar 1 <0> -0.0771 9 C9 3.6857 -2.0104 -0.0419 C.ar 1 <0> -0.1483 10 C10 3.6703 -0.6161 -0.0357 C.ar 1 <0> 0.1388 11 O1 4.8321 0.0806 -0.0435 O.3 1 <0> -0.4645 12 C11 4.9684 -2.7265 -0.0565 C.2 1 <0> 0.5199 13 O2 4.9860 -3.9502 -0.0624 O.co2 1 <0> -0.6887 14 O3 6.0193 -2.0993 -0.0627 O.co2 1 <0> -0.6674 15 O4 0.1253 -2.8141 -0.0136 O.3 1 <0> -0.4941 16 H1 -0.9632 1.8774 0.0259 H 1 <0> 0.1176 17 H2 1.1267 3.1700 0.0079 H 1 <0> 0.1185 18 H3 3.2886 2.0450 -0.0187 H 1 <0> 0.1295 19 H4 -0.9245 -0.5589 0.0078 H 1 <0> 0.1263 20 H5 2.5050 -3.8163 -0.0401 H 1 <0> 0.1385 21 H6 5.1778 0.2788 0.8376 H 1 <0> 0.3847 22 H7 -0.2167 -3.0177 -0.8949 H 1 <0> 0.3807 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 10 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 19 1 13 7 8 ar 14 7 15 1 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 12 1 19 10 11 1 20 11 21 1 21 12 13 2 22 12 14 1 23 15 22 1 @MOLECULE ZINC12374721 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3896 0.0097 C.ar 1 <0> -0.0907 2 C2 1.1691 2.0940 0.0021 C.ar 1 <0> -0.1448 3 C3 2.3804 1.4164 -0.0135 C.ar 1 <0> 0.1105 4 C4 2.4025 0.0286 -0.0216 C.ar 1 <0> -0.1435 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0710 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0372 7 C7 -1.2714 -0.7647 0.0106 C.2 1 <0> -0.2422 8 C8 -2.1312 -0.6984 -1.0395 C.2 1 <0> 0.1305 9 O1 -3.2792 -1.3783 -1.0768 O.3 1 <0> -0.2154 10 C9 -3.8134 -1.9293 0.0301 C.ar 1 <0> 0.1761 11 C10 -5.1368 -2.3510 0.0428 C.ar 1 <0> -0.1754 12 C11 -5.6660 -2.9233 1.1868 C.ar 1 <0> 0.1884 13 C12 -4.8838 -3.0822 2.3291 C.ar 1 <0> -0.2074 14 C13 -3.5815 -2.6701 2.3350 C.ar 1 <0> 0.0085 15 C14 -3.0361 -2.0875 1.1913 C.ar 1 <0> -0.2492 16 C15 -1.6365 -1.6187 1.1568 C.2 1 <0> 0.4334 17 O2 -0.8326 -1.9150 2.0240 O.2 1 <0> -0.4519 18 O3 -6.9599 -3.3335 1.1962 O.3 1 <0> -0.3129 19 C16 -7.4470 -3.9162 2.4066 C.3 1 <0> 0.2134 20 H1 -7.2819 -3.2264 3.2343 H 1 <0> 0.1202 21 C17 -8.9452 -4.2002 2.2697 C.3 1 <0> 0.0663 22 H2 -9.3258 -4.6071 3.2065 H 1 <0> 0.1037 23 C18 -9.1636 -5.2158 1.1441 C.3 1 <0> 0.0839 24 H3 -8.8284 -4.7898 0.1985 H 1 <0> 0.0821 25 C19 -8.3576 -6.4819 1.4502 C.3 1 <0> 0.0900 26 H4 -8.4633 -7.1888 0.6272 H 1 <0> 0.0849 27 C20 -6.8822 -6.1098 1.6187 C.3 1 <0> 0.1004 28 H5 -6.5032 -5.6940 0.6851 H 1 <0> 0.0897 29 O4 -6.7527 -5.1393 2.6599 O.3 1 <0> -0.3526 30 C21 -6.0791 -7.3600 1.9836 C.3 1 <0> 0.0887 31 O5 -4.6879 -7.0367 2.0267 O.3 1 <0> -0.5656 32 O6 -8.8421 -7.0767 2.6558 O.3 1 <0> -0.5489 33 O7 -10.5524 -5.5408 1.0564 O.3 1 <0> -0.5590 34 O8 -9.6348 -2.9873 1.9607 O.3 1 <0> -0.5505 35 O9 3.5472 2.1133 -0.0214 O.3 1 <0> -0.5000 36 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1284 37 H7 1.1551 3.1739 0.0081 H 1 <0> 0.1320 38 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1321 39 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1282 40 H10 -1.8752 -0.0690 -1.8790 H 1 <0> 0.2005 41 H11 -5.7514 -2.2323 -0.8373 H 1 <0> 0.1512 42 H12 -5.3090 -3.5334 3.2135 H 1 <0> 0.1470 43 H13 -2.9771 -2.7942 3.2214 H 1 <0> 0.1448 44 H14 -6.3979 -7.7244 2.9602 H 1 <0> 0.0686 45 H15 -6.2495 -8.1328 1.2341 H 1 <0> 0.0642 46 H16 -4.1172 -7.7840 2.2526 H 1 <0> 0.3846 47 H17 -9.7737 -7.3336 2.6209 H 1 <0> 0.3895 48 H18 -11.1228 -4.7824 0.8702 H 1 <0> 0.3951 49 H19 -9.5357 -2.2969 2.6305 H 1 <0> 0.3884 50 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 41 1 22 12 13 ar 23 12 18 1 24 13 14 ar 25 13 42 1 26 14 15 ar 27 14 43 1 28 15 16 1 29 16 17 2 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 @MOLECULE ZINC00142824 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6167 1.5067 -2.1653 C.3 1 <0> -0.1718 2 C2 -0.6037 -0.0002 -2.1694 C.2 1 <0> 0.5096 3 O1 -1.1366 -0.6088 -3.0731 O.2 1 <0> -0.5256 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6761 5 C3 -0.0708 -2.0682 -1.1208 C.ar 1 <0> 0.1383 6 C4 -0.1517 -2.7192 0.1032 C.ar 1 <0> -0.1457 7 C5 -0.2215 -4.0979 0.1472 C.ar 1 <0> -0.1024 8 C6 -0.2108 -4.8300 -1.0259 C.ar 1 <0> -0.1341 9 C7 -0.1298 -4.1848 -2.2463 C.ar 1 <0> -0.1026 10 C8 -0.0660 -2.8061 -2.2973 C.ar 1 <0> -0.1217 11 H1 -1.5023 1.8610 -1.6379 H 1 <0> 0.0987 12 H2 0.2774 1.8764 -1.6633 H 1 <0> 0.0832 13 H3 -0.6345 1.8727 -3.1919 H 1 <0> 0.0983 14 H4 0.4837 -0.1866 -0.4820 H 1 <0> 0.4120 15 H5 -0.1598 -2.1480 1.0197 H 1 <0> 0.1251 16 H6 -0.2841 -4.6048 1.0988 H 1 <0> 0.1267 17 H7 -0.2655 -5.9079 -0.9889 H 1 <0> 0.1240 18 H8 -0.1213 -4.7594 -3.1607 H 1 <0> 0.1262 19 H9 -0.0080 -2.3025 -3.2510 H 1 <0> 0.1381 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 14 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 15 1 13 7 8 ar 14 7 16 1 15 8 9 ar 16 8 17 1 17 9 10 ar 18 9 18 1 19 10 19 1 @MOLECULE ZINC00105309 42 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1645 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1411 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1371 4 C4 0.7500 -2.0192 1.2440 C.2 1 <0> 0.0373 5 C5 1.5571 -2.6917 0.3172 C.2 1 <0> -0.1454 6 C6 1.5791 -4.0697 0.2889 C.2 1 <0> 0.1923 7 N1 0.8082 -4.7796 1.1651 N.am 1 <0> -0.4953 8 C7 0.0270 -4.1445 2.0599 C.2 1 <0> 0.5492 9 O1 -0.6613 -4.7958 2.8287 O.2 1 <0> -0.5316 10 C8 -0.0051 -2.7357 2.1189 C.2 1 <0> -0.2302 11 C9 -0.8659 -2.0798 3.1654 C.3 1 <0> 0.1436 12 O2 -1.0744 -0.7007 2.8587 O.3 1 <0> -0.3605 13 C10 0.0363 -0.0246 2.4870 C.2 1 <0> 0.4718 14 O3 0.4446 0.9207 3.1191 O.2 1 <0> -0.4236 15 C11 1.0176 -6.2130 0.9205 C.3 1 <0> 0.1430 16 C12 2.0085 -6.3141 -0.2104 C.ar 1 <0> -0.1585 17 C13 2.3383 -4.9989 -0.5808 C.ar 1 <0> 0.1712 18 N2 3.1975 -4.7660 -1.5603 N.ar 1 <0> -0.4296 19 C14 3.7773 -5.7634 -2.2289 C.ar 1 <0> 0.1358 20 C15 4.6874 -5.5025 -3.2707 C.ar 1 <0> -0.0858 21 C16 5.2648 -6.5376 -3.9382 C.ar 1 <0> -0.0950 22 C17 4.9711 -7.8595 -3.6085 C.ar 1 <0> -0.1020 23 C18 4.0957 -8.1521 -2.6071 C.ar 1 <0> -0.0971 24 C19 3.4808 -7.1100 -1.8966 C.ar 1 <0> -0.0866 25 C20 2.5687 -7.3724 -0.8543 C.ar 1 <0> -0.0210 26 O4 2.0850 -0.0225 1.2306 O.3 1 <0> -0.5234 27 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0643 28 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0751 29 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0597 30 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0889 31 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0966 32 H6 2.1633 -2.1290 -0.3773 H 1 <0> 0.1636 33 H7 -1.8295 -2.5877 3.2071 H 1 <0> 0.1351 34 H8 -0.3760 -2.1615 4.1356 H 1 <0> 0.0921 35 H9 1.4205 -6.6896 1.8141 H 1 <0> 0.1172 36 H10 0.0770 -6.6849 0.6365 H 1 <0> 0.1178 37 H11 4.9267 -4.4840 -3.5388 H 1 <0> 0.1423 38 H12 5.9619 -6.3316 -4.7369 H 1 <0> 0.1371 39 H13 5.4438 -8.6625 -4.1546 H 1 <0> 0.1347 40 H14 3.8759 -9.1805 -2.3613 H 1 <0> 0.1373 41 H15 2.3217 -8.3861 -0.5752 H 1 <0> 0.1530 42 H16 2.1527 0.9421 1.2335 H 1 <0> 0.3948 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 13 1 9 3 4 1 10 3 26 1 11 4 10 2 12 4 5 1 13 5 6 2 14 5 32 1 15 6 17 1 16 6 7 1 17 7 8 am 18 7 15 1 19 8 9 2 20 8 10 1 21 10 11 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 13 1 26 13 14 2 27 15 16 1 28 15 35 1 29 15 36 1 30 16 25 ar 31 16 17 ar 32 17 18 ar 33 18 19 ar 34 19 24 ar 35 19 20 ar 36 20 21 ar 37 20 37 1 38 21 22 ar 39 21 38 1 40 22 23 ar 41 22 39 1 42 23 24 ar 43 23 40 1 44 24 25 ar 45 25 41 1 46 26 42 1 @MOLECULE ZINC00105246 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3814 0.0096 C.ar 1 <0> -0.1190 2 C2 1.1913 2.0602 0.0017 C.ar 1 <0> -0.1531 3 C3 2.3839 1.3316 -0.0136 C.ar 1 <0> 0.0540 4 N1 2.3670 0.0083 -0.0205 N.ar 1 <0> -0.4035 5 C4 1.2306 -0.6702 -0.0133 C.ar 1 <0> 0.0539 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1531 7 C6 1.2612 -2.1502 -0.0220 C.2 1 <0> 0.5375 8 O1 2.3321 -2.7393 -0.0358 O.co2 1 <0> -0.6626 9 O2 0.2156 -2.7832 -0.0154 O.co2 1 <0> -0.7000 10 C7 3.6795 2.0476 -0.0226 C.2 1 <0> 0.5376 11 O3 3.7024 3.2697 -0.0166 O.co2 1 <0> -0.7001 12 O4 4.7263 1.4168 -0.0360 O.co2 1 <0> -0.6625 13 H1 -0.9524 1.9205 0.0259 H 1 <0> 0.1158 14 H2 1.2110 3.1400 0.0070 H 1 <0> 0.1275 15 H3 -0.9221 -0.5628 0.0082 H 1 <0> 0.1275 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 15 1 12 7 8 2 13 7 9 1 14 10 11 2 15 10 12 1 @MOLECULE ZINC00394644 19 19 0 0 0 SMALL USER_CHARGES 2-phenylacetamide @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1190 2 C2 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1188 3 C3 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1063 4 C4 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0718 5 C5 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1062 6 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1189 7 C7 -0.0705 5.3471 0.0311 C.3 1 <0> -0.1040 8 C8 -0.0909 5.8570 -1.3868 C.2 1 <0> 0.5159 9 O1 -0.0890 5.0740 -2.3130 O.2 1 <0> -0.5323 10 N1 -0.1112 7.1833 -1.6257 N.am 1 <0> -0.8587 11 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1221 12 H2 -2.1469 1.1980 0.0187 H 1 <0> 0.1227 13 H3 -2.1802 3.6600 0.0414 H 1 <0> 0.1195 14 H4 2.0842 3.7181 0.0017 H 1 <0> 0.1195 15 H5 2.1175 1.2560 -0.0115 H 1 <0> 0.1227 16 H6 -0.9604 5.6955 0.5554 H 1 <0> 0.1046 17 H7 0.8193 5.7197 0.5385 H 1 <0> 0.1046 18 H8 -0.1127 7.8096 -0.8850 H 1 <0> 0.4019 19 H9 -0.1244 7.5115 -2.5384 H 1 <0> 0.4025 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 10 am 18 10 18 1 19 10 19 1 @MOLECULE ZINC00105227 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3802 0.0096 C.ar 1 <0> -0.0796 2 C2 1.1935 2.0589 0.0017 C.ar 1 <0> -0.1648 3 C3 2.3744 1.3393 -0.0134 C.ar 1 <0> 0.1012 4 N1 2.3637 0.0221 -0.0208 N.ar 1 <0> -0.4737 5 C4 1.2287 -0.6642 -0.0137 C.ar 1 <0> 0.1615 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1311 7 C6 1.2658 -2.1475 -0.0225 C.ar 1 <0> 0.1615 8 C7 2.4925 -2.8077 -0.0324 C.ar 1 <0> -0.1311 9 C8 2.5112 -4.1919 -0.0401 C.ar 1 <0> -0.0796 10 C9 1.3010 -4.8706 -0.0376 C.ar 1 <0> -0.1648 11 C10 0.1200 -4.1510 -0.0276 C.ar 1 <0> 0.1012 12 N2 0.1308 -2.8338 -0.0154 N.ar 1 <0> -0.4738 13 H1 -0.9522 1.9196 0.0259 H 1 <0> 0.1393 14 H2 1.2130 3.1387 0.0070 H 1 <0> 0.1387 15 H3 3.3182 1.8644 -0.0196 H 1 <0> 0.1615 16 H4 -0.9213 -0.5643 0.0082 H 1 <0> 0.1470 17 H5 3.4158 -2.2475 -0.0344 H 1 <0> 0.1470 18 H6 3.4468 -4.7314 -0.0482 H 1 <0> 0.1393 19 H7 1.2815 -5.9504 -0.0438 H 1 <0> 0.1387 20 H8 -0.8237 -4.6760 -0.0260 H 1 <0> 0.1615 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 16 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 17 1 16 9 10 ar 17 9 18 1 18 10 11 ar 19 10 19 1 20 11 12 ar 21 11 20 1 @MOLECULE ZINC01529617 15 14 0 0 0 SMALL USER_CHARGES 5-oxopentanoic acid @ATOM 1 C1 2.6961 3.5480 -0.0046 C.3 1 <0> -0.0940 2 C2 2.7554 5.0768 0.0030 C.3 1 <0> -0.1841 3 C3 4.1946 5.5238 -0.0083 C.2 1 <0> 0.3500 4 O1 4.5852 6.2803 -0.8647 O.2 1 <0> -0.4779 5 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.1582 6 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4578 7 O2 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6417 8 H1 3.2039 3.1603 0.8785 H 1 <0> 0.0693 9 H2 3.1869 3.1698 -0.9014 H 1 <0> 0.0645 10 H3 2.2895 5.4325 -0.8072 H 1 <0> 0.0733 11 H4 2.2646 5.4550 0.8998 H 1 <0> 0.0939 12 H5 4.8767 5.1675 0.7495 H 1 <0> 0.0930 13 H6 0.7272 3.4820 -0.8762 H 1 <0> 0.0645 14 H7 0.7441 3.4725 0.9036 H 1 <0> 0.0659 15 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7763 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 12 1 10 5 6 1 11 5 13 1 12 5 14 1 13 6 7 2 14 6 15 1 @MOLECULE ZINC00119563 24 24 0 0 0 SMALL USER_CHARGES 5-(2-aminoethyl)benzene-1,2,3-triol @ATOM 1 C1 1.3992 4.1840 1.2094 C.ar 1 <0> -0.1320 2 C2 1.3971 3.5012 0.0075 C.ar 1 <0> -0.0863 3 C3 1.3820 4.1969 -1.1868 C.ar 1 <0> -0.1320 4 C4 1.3575 5.5834 -1.1835 C.ar 1 <0> 0.1052 5 C5 1.3600 6.2736 0.0228 C.ar 1 <0> 0.0705 6 C6 1.3809 5.5704 1.2214 C.ar 1 <0> 0.1052 7 O1 1.3839 6.2413 2.4044 O.3 1 <0> -0.4824 8 O2 1.3415 7.6344 0.0302 O.3 1 <0> -0.4735 9 O3 1.3366 6.2668 -2.3591 O.3 1 <0> -0.4823 10 C7 1.4175 1.9944 -0.0008 C.3 1 <0> -0.1015 11 C8 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0039 12 H1 1.4155 3.6368 2.1404 H 1 <0> 0.1393 13 H2 1.3853 3.6598 -2.1238 H 1 <0> 0.1394 14 H3 2.2680 6.4470 2.7376 H 1 <0> 0.3975 15 H4 2.2194 8.0397 0.0240 H 1 <0> 0.3935 16 H5 2.2138 6.4765 -2.7077 H 1 <0> 0.3975 17 H6 1.9447 1.6333 0.8823 H 1 <0> 0.0996 18 H7 1.9277 1.6428 -0.8976 H 1 <0> 0.1000 19 H8 -0.5450 1.8259 -0.8730 H 1 <0> 0.1380 20 H9 -0.5280 1.8163 0.9069 H 1 <0> 0.1351 21 H10 -0.9349 -0.3784 0.0090 H 1 <0> 0.4424 22 H11 0.5256 -0.3543 -0.7863 H 1 <0> 0.4376 23 N1 0.0141 -0.0084 0.0239 N.4 1 <0> -0.6468 24 H12 0.4848 -0.3278 0.8787 H 1 <0> 0.4399 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 14 1 14 8 15 1 15 9 16 1 16 10 11 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 23 1 22 21 23 1 23 22 23 1 24 23 24 1 @MOLECULE ZINC00105216 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1185 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1364 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0713 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.0233 5 C4 2.0367 -0.1325 -1.4560 C.ar 1 <0> -0.0492 6 C5 2.7027 -0.5545 -2.5653 C.ar 1 <0> -0.1340 7 C6 2.0432 -1.3636 -3.5068 C.ar 1 <0> -0.0210 8 C7 2.6987 -1.8182 -4.6628 C.ar 1 <0> -0.1462 9 C8 2.0264 -2.6031 -5.5556 C.ar 1 <0> 0.1082 10 C9 0.6925 -2.9604 -5.3345 C.ar 1 <0> -0.2006 11 C10 0.0299 -2.5361 -4.2254 C.ar 1 <0> -0.0655 12 C11 0.6914 -1.7275 -3.2846 C.ar 1 <0> -0.0750 13 C12 0.0385 -1.2762 -2.1250 C.ar 1 <0> -0.1205 14 O1 2.6617 -3.0423 -6.6736 O.3 1 <0> -0.3228 15 C13 1.9067 -3.8599 -7.5700 C.3 1 <0> 0.0296 16 C14 0.7309 -0.5033 1.2229 C.2 1 <0> 0.5002 17 O2 0.3210 -0.2204 2.3358 O.co2 1 <0> -0.6976 18 O3 1.7305 -1.1901 1.0978 O.co2 1 <0> -0.6861 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0479 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0406 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0604 22 H5 2.5458 0.4890 -0.7342 H 1 <0> 0.1214 23 H6 3.7325 -0.2690 -2.7216 H 1 <0> 0.1221 24 H7 3.7285 -1.5483 -4.8448 H 1 <0> 0.1285 25 H8 0.1814 -3.5818 -6.0549 H 1 <0> 0.1229 26 H9 -1.0004 -2.8192 -4.0679 H 1 <0> 0.1257 27 H10 -0.9902 -1.5485 -1.9405 H 1 <0> 0.1191 28 H11 2.5306 -4.1410 -8.4184 H 1 <0> 0.0948 29 H12 1.5744 -4.7583 -7.0499 H 1 <0> 0.0524 30 H13 1.0391 -3.3040 -7.9254 H 1 <0> 0.0519 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 16 1 8 4 13 ar 9 4 5 ar 10 5 6 ar 11 5 22 1 12 6 7 ar 13 6 23 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 24 1 18 9 10 ar 19 9 14 1 20 10 11 ar 21 10 25 1 22 11 12 ar 23 11 26 1 24 12 13 ar 25 13 27 1 26 14 15 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 2 31 16 18 1 @MOLECULE ZINC00105196 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1158 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1117 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1423 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1094 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1066 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1088 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0859 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.0423 9 H1 3.3868 -1.4885 1.9436 H 1 <0> 0.1329 10 C9 5.4216 -1.8045 1.3834 C.2 1 <0> 0.4885 11 O1 6.5163 -1.2690 1.3447 O.co2 1 <0> -0.6672 12 O2 5.3385 -3.0206 1.4096 O.co2 1 <0> -0.6351 13 N1 4.4519 0.3186 2.0592 N.4 1 <0> -0.6149 14 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1267 15 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1272 16 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1219 17 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1303 18 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1283 19 H7 3.5884 -1.6586 -0.5549 H 1 <0> 0.1151 20 H8 4.4573 -0.1052 -0.5563 H 1 <0> 0.0940 21 H9 4.7554 0.1497 3.0065 H 1 <0> 0.4306 22 H10 5.1782 0.8048 1.5550 H 1 <0> 0.4320 23 H11 3.6148 0.8819 2.0696 H 1 <0> 0.4126 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC01532567 23 22 0 0 0 SMALL USER_CHARGES (2,3,5-trihydroxy-4-oxo-pentoxy)phosphonic acid @ATOM 1 C1 4.1727 4.9156 -1.4321 C.3 1 <0> 0.1082 2 C2 2.9242 4.0313 -1.4249 C.3 1 <0> 0.0792 3 H1 2.1664 4.4672 -2.0759 H 1 <0> 0.1086 4 C3 2.3768 3.9333 0.0005 C.3 1 <0> 0.0495 5 H2 3.0720 3.5333 0.5978 H 1 <0> 0.1160 6 C4 1.1470 3.0623 0.0076 C.2 1 <0> 0.3361 7 O1 0.0499 3.5667 0.0207 O.2 1 <0> -0.4346 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0315 9 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5594 10 O3 2.0382 5.2392 0.4716 O.3 1 <0> -0.5317 11 O4 3.2627 2.7253 -1.8959 O.3 1 <0> -0.5451 12 O5 4.6165 5.1023 -2.7775 O.3 1 <0> -0.7512 13 P1 5.9092 5.9822 -3.1604 P.3 1 <0> 2.1324 14 O6 5.7673 7.3410 -2.5911 O.2 1 <0> -1.1647 15 H3 3.9351 5.8833 -0.9903 H 1 <0> 0.0540 16 H4 4.9613 4.4355 -0.8527 H 1 <0> 0.0388 17 H5 1.7944 1.2692 0.8083 H 1 <0> 0.0712 18 H6 1.8231 1.2523 -0.8987 H 1 <0> 0.1016 19 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.3800 20 H8 1.3677 5.6880 -0.0614 H 1 <0> 0.3867 21 H9 3.9333 2.2765 -1.3630 H 1 <0> 0.3720 22 O7 7.2303 5.2843 -2.5605 O.3 1 <0> -1.2003 23 O8 6.0353 6.0820 -4.7623 O.3 1 <0> -1.1786 @BOND 1 1 2 1 2 1 12 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 17 1 15 8 18 1 16 9 19 1 17 10 20 1 18 11 21 1 19 12 13 1 20 13 14 2 21 13 22 1 22 13 23 1 @MOLECULE ZINC00164395 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3821 0.0096 C.ar 1 <0> -0.0671 2 C2 1.1937 2.0586 0.0017 C.ar 1 <0> -0.1564 3 C3 2.3701 1.3338 -0.0134 C.ar 1 <0> 0.1086 4 N1 2.3500 0.0151 -0.0207 N.ar 1 <0> -0.4860 5 C4 1.2181 -0.6611 -0.0136 C.ar 1 <0> 0.1020 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1587 7 C6 1.2505 -2.1677 -0.0230 C.3 1 <0> -0.0904 8 C7 2.0769 -2.6526 -1.2158 C.3 1 <0> -0.0020 9 N2 2.1085 -4.1212 -1.2250 N.4 1 <0> -0.6373 10 H1 -0.9518 1.9222 0.0259 H 1 <0> 0.1437 11 H2 1.2167 3.1384 0.0069 H 1 <0> 0.1450 12 H3 3.3170 1.8532 -0.0197 H 1 <0> 0.1653 13 H4 -0.9217 -0.5635 0.0082 H 1 <0> 0.1387 14 H5 1.7018 -2.5272 0.9018 H 1 <0> 0.1049 15 H6 0.2340 -2.5525 -0.1048 H 1 <0> 0.1022 16 H7 1.6257 -2.2931 -2.1406 H 1 <0> 0.1329 17 H8 3.0934 -2.2678 -1.1340 H 1 <0> 0.1435 18 H9 2.6535 -4.4410 -2.0116 H 1 <0> 0.4402 19 H10 2.5263 -4.4540 -0.3689 H 1 <0> 0.4364 20 H11 1.1675 -4.4774 -1.3007 H 1 <0> 0.4346 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 13 1 12 7 8 1 13 7 14 1 14 7 15 1 15 8 9 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE ZINC12374720 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3896 0.0097 C.ar 1 <0> -0.0903 2 C2 1.1691 2.0940 0.0021 C.ar 1 <0> -0.1447 3 C3 2.3804 1.4164 -0.0135 C.ar 1 <0> 0.1107 4 C4 2.4025 0.0286 -0.0216 C.ar 1 <0> -0.1437 5 C5 1.2201 -0.6816 -0.0137 C.ar 1 <0> -0.0710 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0376 7 C7 -1.2714 -0.7647 0.0106 C.2 1 <0> -0.2416 8 C8 -2.1312 -0.6984 -1.0395 C.2 1 <0> 0.1309 9 O1 -3.2792 -1.3783 -1.0768 O.3 1 <0> -0.2146 10 C9 -3.8134 -1.9293 0.0301 C.ar 1 <0> 0.1778 11 C10 -5.1368 -2.3510 0.0428 C.ar 1 <0> -0.1733 12 C11 -5.6660 -2.9233 1.1868 C.ar 1 <0> 0.1914 13 C12 -4.8838 -3.0822 2.3291 C.ar 1 <0> -0.2080 14 C13 -3.5815 -2.6701 2.3350 C.ar 1 <0> 0.0092 15 C14 -3.0361 -2.0875 1.1913 C.ar 1 <0> -0.2494 16 C15 -1.6365 -1.6187 1.1568 C.2 1 <0> 0.4338 17 O2 -0.8326 -1.9150 2.0240 O.2 1 <0> -0.4516 18 O3 -6.9599 -3.3335 1.1962 O.3 1 <0> -0.2875 19 C16 -7.4470 -3.9162 2.4066 C.3 1 <0> 0.2265 20 H1 -6.7554 -4.6889 2.7421 H 1 <0> 0.0781 21 C17 -8.8238 -4.5371 2.1564 C.3 1 <0> 0.0623 22 H2 -9.5053 -3.7732 1.7820 H 1 <0> 0.0943 23 C18 -9.3653 -5.1062 3.4714 C.3 1 <0> 0.0866 24 H3 -8.7102 -5.9043 3.8204 H 1 <0> 0.0775 25 C19 -9.4132 -3.9882 4.5174 C.3 1 <0> 0.0865 26 H4 -9.7452 -4.3965 5.4720 H 1 <0> 0.0889 27 C20 -8.0137 -3.3886 4.6765 C.3 1 <0> 0.1090 28 H5 -7.3294 -4.1544 5.0419 H 1 <0> 0.0880 29 O4 -7.5568 -2.9060 3.4114 O.3 1 <0> -0.3670 30 C21 -8.0650 -2.2313 5.6760 C.3 1 <0> 0.0888 31 O5 -6.7415 -1.7473 5.9127 O.3 1 <0> -0.5675 32 O6 -10.3234 -2.9729 4.0899 O.3 1 <0> -0.5454 33 O7 -10.6806 -5.6243 3.2624 O.3 1 <0> -0.5528 34 O8 -8.7067 -5.5860 1.1930 O.3 1 <0> -0.5570 35 O9 3.5472 2.1133 -0.0214 O.3 1 <0> -0.5000 36 H6 -0.9590 1.9174 0.0260 H 1 <0> 0.1287 37 H7 1.1551 3.1739 0.0081 H 1 <0> 0.1322 38 H8 3.3466 -0.4958 -0.0346 H 1 <0> 0.1321 39 H9 1.2380 -1.7614 -0.0204 H 1 <0> 0.1281 40 H10 -1.8752 -0.0690 -1.8790 H 1 <0> 0.2012 41 H11 -5.7514 -2.2323 -0.8373 H 1 <0> 0.1536 42 H12 -5.3090 -3.5334 3.2135 H 1 <0> 0.1414 43 H13 -2.9771 -2.7942 3.2214 H 1 <0> 0.1462 44 H14 -8.6787 -1.4273 5.2697 H 1 <0> 0.0702 45 H15 -8.4975 -2.5800 6.6138 H 1 <0> 0.0676 46 H16 -6.6979 -1.0111 6.5382 H 1 <0> 0.3862 47 H17 -11.2301 -3.2848 3.9646 H 1 <0> 0.3904 48 H18 -10.7244 -6.3330 2.6060 H 1 <0> 0.3968 49 H19 -8.3647 -5.2966 0.3360 H 1 <0> 0.3950 50 H20 3.8936 2.3103 0.8597 H 1 <0> 0.3929 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 1 13 7 16 1 14 7 8 2 15 8 9 1 16 8 40 1 17 9 10 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 11 41 1 22 12 13 ar 23 12 18 1 24 13 14 ar 25 13 42 1 26 14 15 ar 27 14 43 1 28 15 16 1 29 16 17 2 30 18 19 1 31 19 20 1 32 19 29 1 33 19 21 1 34 21 22 1 35 21 23 1 36 21 34 1 37 23 24 1 38 23 25 1 39 23 33 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 29 1 45 27 30 1 46 30 31 1 47 30 44 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 @MOLECULE ZINC00105082 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0846 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1320 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0931 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0817 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.0960 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0778 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1535 8 H1 -1.1167 -1.7876 -0.3484 H 1 <0> 0.0993 9 C8 -1.8498 -0.8256 1.4407 C.3 1 <0> 0.0439 10 H2 -2.0165 0.1859 1.8110 H 1 <0> 0.1053 11 C9 -3.1666 -1.5789 1.3836 C.2 1 <0> 0.3696 12 O1 -3.4842 -2.3746 2.2434 O.2 1 <0> -0.4143 13 C10 -4.0358 -1.2954 0.2363 C.ar 1 <0> -0.2929 14 C11 -5.3678 -1.7387 0.2201 C.ar 1 <0> 0.2233 15 C12 -6.1625 -1.4683 -0.8794 C.ar 1 <0> -0.2172 16 C13 -5.6429 -0.7609 -1.9568 C.ar 1 <0> 0.2007 17 C14 -4.3277 -0.3148 -1.9438 C.ar 1 <0> -0.1978 18 C15 -3.5159 -0.5725 -0.8531 C.ar 1 <0> 0.2091 19 O2 -2.2381 -0.1252 -0.8413 O.3 1 <0> -0.2884 20 O3 -6.4284 -0.5036 -3.0326 O.3 1 <0> -0.4893 21 O4 -5.8715 -2.4273 1.2742 O.3 1 <0> -0.4751 22 O5 -0.9319 -1.5111 2.2950 O.3 1 <0> -0.5325 23 O6 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4853 24 O7 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4872 25 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1349 26 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1383 27 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1380 28 H6 -7.1876 -1.8076 -0.9007 H 1 <0> 0.1479 29 H7 -3.9371 0.2344 -2.7877 H 1 <0> 0.1515 30 H8 -6.9171 0.3287 -2.9728 H 1 <0> 0.4040 31 H9 -6.2746 -1.8684 1.9527 H 1 <0> 0.4008 32 H10 -1.2250 -1.5781 3.2140 H 1 <0> 0.3951 33 H11 3.9367 -0.8389 0.8430 H 1 <0> 0.3897 34 H12 3.8938 2.3101 0.8602 H 1 <0> 0.3904 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 36 24 34 1 @MOLECULE ZINC00105076 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0573 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1352 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0948 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0780 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1138 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0854 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1507 8 H1 -1.1167 -1.7876 -0.3484 H 1 <0> 0.1046 9 C8 -1.8498 -0.8256 1.4407 C.3 1 <0> 0.0439 10 H2 -1.1503 -1.3497 2.0920 H 1 <0> 0.1034 11 C9 -3.1666 -1.5789 1.3836 C.2 1 <0> 0.3702 12 O1 -3.4842 -2.3746 2.2434 O.2 1 <0> -0.4147 13 C10 -4.0358 -1.2954 0.2363 C.ar 1 <0> -0.2912 14 C11 -5.3678 -1.7387 0.2201 C.ar 1 <0> 0.2223 15 C12 -6.1625 -1.4683 -0.8794 C.ar 1 <0> -0.2205 16 C13 -5.6429 -0.7609 -1.9568 C.ar 1 <0> 0.2014 17 C14 -4.3277 -0.3148 -1.9438 C.ar 1 <0> -0.2023 18 C15 -3.5159 -0.5725 -0.8531 C.ar 1 <0> 0.2206 19 O2 -2.2381 -0.1252 -0.8413 O.3 1 <0> -0.2867 20 O3 -6.4284 -0.5036 -3.0326 O.3 1 <0> -0.4900 21 O4 -5.8715 -2.4273 1.2742 O.3 1 <0> -0.4762 22 O5 -2.0667 0.5005 1.9269 O.3 1 <0> -0.5265 23 O6 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4852 24 O7 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4874 25 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1400 26 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1378 27 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1368 28 H6 -7.1876 -1.8076 -0.9007 H 1 <0> 0.1468 29 H7 -3.9371 0.2344 -2.7877 H 1 <0> 0.1500 30 H8 -6.9171 0.3287 -2.9728 H 1 <0> 0.4037 31 H9 -6.2746 -1.8684 1.9527 H 1 <0> 0.4003 32 H10 -2.4181 0.5368 2.8271 H 1 <0> 0.3884 33 H11 3.9367 -0.8389 0.8430 H 1 <0> 0.3885 34 H12 3.8938 2.3101 0.8602 H 1 <0> 0.3904 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 22 1 19 11 12 2 20 11 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 21 1 25 15 16 ar 26 15 28 1 27 16 17 ar 28 16 20 1 29 17 18 ar 30 17 29 1 31 18 19 1 32 20 30 1 33 21 31 1 34 22 32 1 35 23 33 1 36 24 34 1 @MOLECULE ZINC13515858 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4106 0.0098 C.2 1 <0> -0.2878 2 C2 -1.2047 2.0545 0.0189 C.2 1 <0> 0.1327 3 N1 -2.3690 1.3595 0.0207 N.pl3 1 <0> -0.5918 4 C3 -2.3841 0.0036 0.0134 C.2 1 <0> 0.1327 5 C4 -1.2303 -0.6990 0.0045 C.2 1 <0> -0.2877 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3851 7 O1 1.0617 -0.6134 -0.0114 O.2 1 <0> -0.5285 8 H1 0.9071 1.9694 0.0040 H 1 <0> 0.1467 9 H2 -1.2270 3.1343 0.0253 H 1 <0> 0.1655 10 H3 -3.3286 -0.5202 0.0150 H 1 <0> 0.1655 11 H4 -1.2484 -1.7788 -0.0012 H 1 <0> 0.1467 12 H5 -3.2099 1.8430 0.0276 H 1 <0> 0.4210 @BOND 1 1 6 1 2 1 8 1 3 1 2 2 4 2 9 1 5 2 3 1 6 3 12 1 7 3 4 1 8 4 10 1 9 4 5 2 10 5 6 1 11 5 11 1 12 6 7 2 @MOLECULE ZINC62233494 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1512 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1008 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1383 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0948 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0886 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0574 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1368 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0519 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5972 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4121 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0657 12 C10 0.2425 -3.5844 -1.4338 C.2 1 <0> 0.5161 13 O1 0.6603 -2.9125 -2.3530 O.2 1 <0> -0.5377 14 N2 -0.6008 -4.6075 -1.6759 N.am 1 <0> -0.6983 15 C11 -1.0129 -4.9078 -3.0493 C.3 1 <0> 0.0863 16 H2 -0.1842 -4.7090 -3.7289 H 1 <0> 0.0811 17 C12 -1.4136 -6.3809 -3.1509 C.3 1 <0> -0.0761 18 C13 -0.2075 -7.2482 -2.8978 C.ar 1 <0> -0.0688 19 C14 0.6021 -7.6291 -3.9520 C.ar 1 <0> -0.1005 20 C15 1.7080 -8.4245 -3.7227 C.ar 1 <0> -0.1415 21 C16 2.0063 -8.8408 -2.4333 C.ar 1 <0> 0.0845 22 C17 1.1927 -8.4569 -1.3773 C.ar 1 <0> -0.1427 23 C18 0.0908 -7.6571 -1.6111 C.ar 1 <0> -0.1014 24 O2 3.0935 -9.6237 -2.2052 O.3 1 <0> -0.5028 25 C19 -2.1876 -4.0407 -3.4223 C.2 1 <0> 0.4903 26 O3 -2.6389 -3.2456 -2.6157 O.co2 1 <0> -0.6819 27 O4 -2.6869 -4.1344 -4.5307 O.co2 1 <0> -0.6991 28 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1203 29 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1207 30 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1147 31 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1237 32 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1656 33 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.0912 34 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.0970 35 H10 -0.9350 -5.1449 -0.9407 H 1 <0> 0.3866 36 H11 -2.1813 -6.6006 -2.4089 H 1 <0> 0.0721 37 H12 -1.8039 -6.5833 -4.1483 H 1 <0> 0.0935 38 H13 0.3694 -7.3048 -4.9555 H 1 <0> 0.1281 39 H14 2.3397 -8.7224 -4.5465 H 1 <0> 0.1239 40 H15 1.4228 -8.7797 -0.3726 H 1 <0> 0.1238 41 H16 -0.5404 -7.3543 -0.7888 H 1 <0> 0.1237 42 H17 3.9032 -9.1283 -2.0206 H 1 <0> 0.3847 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 32 1 17 9 10 1 18 11 12 1 19 11 33 1 20 11 34 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 35 1 25 15 16 1 26 15 17 1 27 15 25 1 28 17 18 1 29 17 36 1 30 17 37 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 38 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 24 1 39 22 23 ar 40 22 40 1 41 23 41 1 42 24 42 1 43 25 26 2 44 25 27 1 @MOLECULE ZINC62233495 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1517 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.1045 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1328 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0949 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0873 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0642 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.1431 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0621 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5955 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4139 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> -0.0649 12 C10 0.2425 -3.5844 -1.4338 C.2 1 <0> 0.5090 13 O1 0.6603 -2.9125 -2.3530 O.2 1 <0> -0.5362 14 N2 -0.6008 -4.6075 -1.6759 N.am 1 <0> -0.6978 15 C11 -1.0129 -4.9078 -3.0493 C.3 1 <0> 0.0872 16 H2 -1.1028 -3.9792 -3.6129 H 1 <0> 0.0815 17 C12 -2.3636 -5.6261 -3.0309 C.3 1 <0> -0.0776 18 C13 -3.4199 -4.6960 -2.4922 C.ar 1 <0> -0.0697 19 C14 -3.6770 -4.6564 -1.1342 C.ar 1 <0> -0.1006 20 C15 -4.6451 -3.8050 -0.6379 C.ar 1 <0> -0.1425 21 C16 -5.3592 -2.9890 -1.5032 C.ar 1 <0> 0.0862 22 C17 -5.0991 -3.0303 -2.8652 C.ar 1 <0> -0.1412 23 C18 -4.1264 -3.8797 -3.3560 C.ar 1 <0> -0.1003 24 O2 -6.3124 -2.1509 -1.0174 O.3 1 <0> -0.5029 25 C19 0.0181 -5.7931 -3.7008 C.2 1 <0> 0.4923 26 O3 0.6703 -6.5695 -3.0238 O.co2 1 <0> -0.6904 27 O4 0.1999 -5.7329 -4.9049 O.co2 1 <0> -0.6937 28 H3 -0.9613 1.8849 0.0259 H 1 <0> 0.1181 29 H4 1.1388 3.1630 0.0081 H 1 <0> 0.1207 30 H5 3.3028 2.0064 -0.0198 H 1 <0> 0.1159 31 H6 -0.9246 -0.5587 0.0082 H 1 <0> 0.1169 32 H7 3.5346 -3.0459 -0.0490 H 1 <0> 0.1699 33 H8 1.1742 -4.1414 0.4036 H 1 <0> 0.0974 34 H9 -0.2127 -3.0396 0.5787 H 1 <0> 0.0927 35 H10 -0.9350 -5.1449 -0.9407 H 1 <0> 0.3889 36 H11 -2.6282 -5.9283 -4.0442 H 1 <0> 0.0870 37 H12 -2.2974 -6.5084 -2.3943 H 1 <0> 0.0769 38 H13 -3.1208 -5.2919 -0.4610 H 1 <0> 0.1239 39 H14 -4.8461 -3.7750 0.4229 H 1 <0> 0.1241 40 H15 -5.6537 -2.3960 -3.5409 H 1 <0> 0.1242 41 H16 -3.9204 -3.9090 -4.4158 H 1 <0> 0.1277 42 H17 -5.9811 -1.2741 -0.7797 H 1 <0> 0.3854 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 32 1 17 9 10 1 18 11 12 1 19 11 33 1 20 11 34 1 21 12 13 2 22 12 14 am 23 14 15 1 24 14 35 1 25 15 16 1 26 15 17 1 27 15 25 1 28 17 18 1 29 17 36 1 30 17 37 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 38 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 24 1 39 22 23 ar 40 22 40 1 41 23 41 1 42 24 42 1 43 25 26 2 44 25 27 1 @MOLECULE ZINC00001264 22 22 0 0 0 SMALL USER_CHARGES 5-(hydroxymethyl)-2,4-dimethyl-pyridin-3-ol @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1143 2 C2 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0622 3 C3 -2.0857 1.7954 1.2450 C.ar 1 <0> -0.1414 4 C4 -2.6997 2.2367 2.4019 C.ar 1 <0> 0.1222 5 N1 -2.0005 2.4553 3.4984 N.ar 1 <0> -0.4738 6 C5 -0.6976 2.2598 3.5415 C.ar 1 <0> 0.1099 7 C6 -0.0114 1.8125 2.4216 C.ar 1 <0> 0.0513 8 O1 1.3319 1.6119 2.4708 O.3 1 <0> -0.4839 9 C7 0.0543 2.5244 4.8204 C.3 1 <0> -0.1048 10 C8 -2.8947 1.5554 -0.0036 C.3 1 <0> 0.1251 11 O2 -4.2677 1.8574 0.2530 O.3 1 <0> -0.5695 12 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0813 13 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0752 14 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0713 15 H4 -3.7659 2.4091 2.4067 H 1 <0> 0.1688 16 H5 1.8547 2.3898 2.2329 H 1 <0> 0.3895 17 H6 0.3915 3.5608 4.8358 H 1 <0> 0.0779 18 H7 -0.6018 2.3431 5.6718 H 1 <0> 0.0796 19 H8 0.9169 1.8607 4.8787 H 1 <0> 0.0814 20 H9 -2.5254 2.1959 -0.8045 H 1 <0> 0.0638 21 H10 -2.8020 0.5111 -0.3015 H 1 <0> 0.0639 22 H11 -4.8485 1.7253 -0.5087 H 1 <0> 0.3886 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 10 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 6 7 ar 13 6 9 1 14 7 8 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 22 1 @MOLECULE ZINC05711481 23 22 0 0 0 SMALL USER_CHARGES 2-(pentanoylamino)acetic acid @ATOM 1 C1 -4.9634 0.6713 0.0292 C.3 1 <0> -0.1517 2 C2 -3.8141 1.6813 0.0293 C.3 1 <0> -0.1255 3 C3 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1034 4 C4 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1402 5 C5 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5014 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5603 7 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7073 8 C6 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0752 9 C7 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4588 10 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 11 H1 -4.9014 0.0504 -0.8644 H 1 <0> 0.0536 12 H2 -4.8930 0.0407 0.9155 H 1 <0> 0.0536 13 H3 -5.9147 1.2034 0.0366 H 1 <0> 0.0511 14 H4 -3.8761 2.3022 0.9230 H 1 <0> 0.0608 15 H5 -3.8846 2.3119 -0.8570 H 1 <0> 0.0608 16 H6 -2.4169 0.3134 -0.8748 H 1 <0> 0.0680 17 H7 -2.4084 0.3037 0.9051 H 1 <0> 0.0680 18 H8 -1.3916 2.5653 0.9126 H 1 <0> 0.0899 19 H9 -1.4000 2.5749 -0.8673 H 1 <0> 0.0900 20 H10 1.1304 2.8682 0.0067 H 1 <0> 0.4072 21 H11 2.4967 0.5526 0.8712 H 1 <0> 0.0720 22 H12 2.4797 0.5621 -0.9086 H 1 <0> 0.0720 23 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7578 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 2 15 5 7 am 16 7 8 1 17 7 20 1 18 8 9 1 19 8 21 1 20 8 22 1 21 9 10 2 22 9 23 1 @MOLECULE ZINC04544315 54 54 0 0 0 SMALL USER_CHARGES 10-(3-oct-2-enyloxiran-2-yl)deca-5,8-dienoic acid @ATOM 1 C1 -0.1333 -4.8816 9.4822 C.3 1 <0> -0.1541 2 C2 -0.4082 -4.4120 8.0522 C.3 1 <0> -0.1259 3 C3 0.7155 -3.4788 7.5969 C.3 1 <0> -0.1219 4 C4 0.4405 -3.0093 6.1670 C.3 1 <0> -0.1154 5 C5 1.5642 -2.0761 5.7116 C.3 1 <0> -0.0930 6 C6 1.2934 -1.6136 4.3032 C.2 1 <0> -0.1540 7 C7 1.2521 -0.3329 4.0308 C.2 1 <0> -0.1559 8 C8 0.9813 0.1296 2.6223 C.3 1 <0> -0.0796 9 C9 -0.2143 1.0843 2.6200 C.3 1 <0> -0.0086 10 H1 -0.9435 0.9317 3.4157 H 1 <0> 0.1230 11 C10 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0009 12 H2 -1.7997 1.7544 1.1638 H 1 <0> 0.1239 13 O1 0.0014 2.4205 2.1618 O.3 1 <0> -0.3491 14 C11 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0777 15 C12 -0.7416 1.5850 -1.2129 C.2 1 <0> -0.1729 16 C13 -0.0979 2.2692 -2.1259 C.2 1 <0> -0.1318 17 C14 -0.8267 2.7684 -3.3468 C.3 1 <0> -0.0602 18 C15 -0.6381 4.2585 -3.4702 C.2 1 <0> -0.1763 19 C16 -0.1559 4.7683 -4.5764 C.2 1 <0> -0.1340 20 C17 0.0328 6.2583 -4.6998 C.3 1 <0> -0.0963 21 C18 1.4842 6.5590 -5.0791 C.3 1 <0> -0.0932 22 C19 1.6757 8.0718 -5.2043 C.3 1 <0> -0.1587 23 C20 3.1054 8.3679 -5.5779 C.2 1 <0> 0.4574 24 O2 3.8905 7.4619 -5.7285 O.co2 1 <0> -0.6421 25 H3 0.8169 -5.4149 9.5132 H 1 <0> 0.0532 26 H4 -0.0870 -4.0179 10.1456 H 1 <0> 0.0532 27 H5 -0.9338 -5.5464 9.8066 H 1 <0> 0.0529 28 H6 -1.3583 -3.8787 8.0213 H 1 <0> 0.0606 29 H7 -0.4545 -5.2756 7.3888 H 1 <0> 0.0606 30 H8 1.6656 -4.0121 7.6279 H 1 <0> 0.0613 31 H9 0.7618 -2.6152 8.2603 H 1 <0> 0.0611 32 H10 -0.5096 -2.4760 6.1360 H 1 <0> 0.0625 33 H11 0.3942 -3.8729 5.5035 H 1 <0> 0.0625 34 H12 2.5144 -2.6094 5.7426 H 1 <0> 0.0708 35 H13 1.6106 -1.2125 6.3751 H 1 <0> 0.0655 36 H14 1.1334 -2.3380 3.5183 H 1 <0> 0.1095 37 H15 1.4121 0.3915 4.8157 H 1 <0> 0.1099 38 H16 0.7592 -0.7324 1.9933 H 1 <0> 0.0847 39 H17 1.8593 0.6460 2.2343 H 1 <0> 0.0844 40 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.0879 41 H19 1.0099 1.4631 0.0003 H 1 <0> 0.0786 42 H20 -1.7946 1.3787 -1.3351 H 1 <0> 0.1111 43 H21 0.9552 2.4755 -2.0037 H 1 <0> 0.1105 44 H22 -0.4280 2.2770 -4.2343 H 1 <0> 0.0751 45 H23 -1.8891 2.5432 -3.2531 H 1 <0> 0.0709 46 H24 -0.9004 4.9061 -2.6467 H 1 <0> 0.1070 47 H25 0.1065 4.1207 -5.3999 H 1 <0> 0.1068 48 H26 -0.6322 6.6461 -5.4715 H 1 <0> 0.0678 49 H27 -0.1998 6.7341 -3.7471 H 1 <0> 0.0615 50 H28 2.1492 6.1712 -4.3073 H 1 <0> 0.0602 51 H29 1.7168 6.0832 -6.0317 H 1 <0> 0.0605 52 H30 1.0108 8.4595 -5.9761 H 1 <0> 0.0624 53 H31 1.4431 8.5476 -4.2517 H 1 <0> 0.0620 54 O3 3.5065 9.6381 -5.7434 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC00206818 20 20 0 0 0 SMALL USER_CHARGES 2-(3-pyridylcarbonylamino)acetic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1833 2 C2 1.1721 1.7912 0.0005 C.ar 1 <0> -0.0205 3 C3 1.1029 3.1894 0.0087 C.ar 1 <0> -0.1773 4 C4 -0.1510 3.8020 0.0240 C.ar 1 <0> 0.1353 5 N1 -1.2502 3.0774 0.0310 N.ar 1 <0> -0.4875 6 C5 -1.2155 1.7583 0.0173 C.ar 1 <0> 0.1127 7 C6 2.3371 4.0032 0.0018 C.2 1 <0> 0.5509 8 O1 3.4239 3.4589 -0.0112 O.2 1 <0> -0.5505 9 N2 2.2573 5.3485 0.0098 N.am 1 <0> -0.6957 10 C7 3.4803 6.1549 0.0029 C.3 1 <0> 0.0749 11 C8 3.1177 7.6176 0.0142 C.2 1 <0> 0.4594 12 O2 1.9567 7.9521 0.0267 O.co2 1 <0> -0.6348 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1403 14 H2 2.1255 1.2839 -0.0117 H 1 <0> 0.1467 15 H3 -0.2202 4.8798 0.0305 H 1 <0> 0.1648 16 H4 -2.1415 1.2025 0.0183 H 1 <0> 0.1587 17 H5 1.3900 5.7829 0.0201 H 1 <0> 0.4073 18 H6 4.0746 5.9212 0.8862 H 1 <0> 0.0766 19 H7 4.0583 5.9308 -0.8936 H 1 <0> 0.0766 20 O3 4.0844 8.5488 0.0104 O.co2 1 <0> -0.7546 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 6 16 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 17 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 12 2 20 11 20 1 @MOLECULE ZINC04544317 54 54 0 0 0 SMALL USER_CHARGES 10-(3-oct-2-enyloxiran-2-yl)deca-5,8-dienoic acid @ATOM 1 C1 11.7692 -3.4996 -4.9582 C.3 1 <0> -0.1535 2 C2 10.4251 -2.7695 -4.9921 C.3 1 <0> -0.1271 3 C3 10.4365 -1.6321 -3.9688 C.3 1 <0> -0.1203 4 C4 9.0924 -0.9019 -4.0027 C.3 1 <0> -0.1174 5 C5 9.1039 0.2354 -2.9794 C.3 1 <0> -0.0914 6 C6 7.7800 0.9546 -3.0128 C.2 1 <0> -0.1514 7 C7 7.0810 1.0914 -1.9134 C.2 1 <0> -0.1594 8 C8 5.7571 1.8106 -1.9468 C.3 1 <0> -0.0794 9 C9 4.6693 0.9038 -1.3680 C.3 1 <0> -0.0070 10 H1 5.0043 0.1729 -0.6320 H 1 <0> 0.1229 11 C10 3.2657 1.4900 -1.2028 C.3 1 <0> 0.0008 12 H2 3.1080 2.5252 -1.5056 H 1 <0> 0.1231 13 O1 3.5826 0.5392 -2.2214 O.3 1 <0> -0.3484 14 C11 2.4280 1.0105 -0.0157 C.3 1 <0> -0.0786 15 C12 1.1129 1.7462 0.0008 C.2 1 <0> -0.1727 16 C13 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1321 17 C14 -1.3278 1.8115 0.0182 C.3 1 <0> -0.0601 18 C15 -2.1695 1.3518 -1.1442 C.2 1 <0> -0.1763 19 C16 -3.3783 0.8919 -0.9361 C.2 1 <0> -0.1340 20 C17 -4.2201 0.4322 -2.0985 C.3 1 <0> -0.0963 21 C18 -4.6841 -1.0053 -1.8552 C.3 1 <0> -0.0932 22 C19 -5.5388 -1.4720 -3.0354 C.3 1 <0> -0.1587 23 C20 -5.9958 -2.8879 -2.7957 C.2 1 <0> 0.4574 24 O2 -5.6713 -3.4645 -1.7848 O.co2 1 <0> -0.6421 25 H3 11.9351 -3.9091 -3.9617 H 1 <0> 0.0531 26 H4 11.7610 -4.3099 -5.6872 H 1 <0> 0.0533 27 H5 12.5689 -2.8001 -5.2013 H 1 <0> 0.0527 28 H6 9.6253 -3.4690 -4.7489 H 1 <0> 0.0616 29 H7 10.2591 -2.3600 -5.9886 H 1 <0> 0.0608 30 H8 11.2363 -0.9326 -4.2120 H 1 <0> 0.0606 31 H9 10.6025 -2.0416 -2.9723 H 1 <0> 0.0609 32 H10 8.2927 -1.6015 -3.7595 H 1 <0> 0.0636 33 H11 8.9265 -0.4925 -4.9992 H 1 <0> 0.0626 34 H12 9.9037 0.9349 -3.2226 H 1 <0> 0.0704 35 H13 9.2699 -0.1741 -1.9829 H 1 <0> 0.0655 36 H14 7.4076 1.3572 -3.9432 H 1 <0> 0.1083 37 H15 7.4535 0.6888 -0.9830 H 1 <0> 0.1116 38 H16 5.5078 2.0652 -2.9770 H 1 <0> 0.0773 39 H17 5.8238 2.7224 -1.3533 H 1 <0> 0.0896 40 H18 2.9660 1.2072 0.9117 H 1 <0> 0.0887 41 H19 2.2445 -0.0598 -0.1093 H 1 <0> 0.0782 42 H20 1.0982 2.8261 0.0067 H 1 <0> 0.1110 43 H21 0.0021 -0.0041 0.0020 H 1 <0> 0.1105 44 H22 -1.8525 1.6048 0.9510 H 1 <0> 0.0751 45 H23 -1.1455 2.8828 -0.0664 H 1 <0> 0.0709 46 H24 -1.7762 1.4016 -2.1488 H 1 <0> 0.1069 47 H25 -3.7717 0.8421 0.0685 H 1 <0> 0.1068 48 H26 -5.0891 1.0827 -2.1975 H 1 <0> 0.0678 49 H27 -3.6294 0.4734 -3.0136 H 1 <0> 0.0615 50 H28 -3.8151 -1.6558 -1.7563 H 1 <0> 0.0602 51 H29 -5.2749 -1.0464 -0.9401 H 1 <0> 0.0605 52 H30 -6.4078 -0.8215 -3.1343 H 1 <0> 0.0624 53 H31 -4.9480 -1.4308 -3.9505 H 1 <0> 0.0620 54 O3 -6.7634 -3.5084 -3.7054 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC19594535 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0691 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1842 3 C3 -1.1812 -0.6001 0.0049 C.2 1 <0> 0.0818 4 N1 -1.2792 -2.0012 -0.0500 N.am 1 <0> -0.5500 5 C4 -0.1995 -2.9851 0.2230 C.3 1 <0> 0.1202 6 H1 -0.0517 -3.2448 1.2712 H 1 <0> 0.1370 7 C5 -1.0295 -3.9685 -0.5740 C.3 1 <0> 0.1254 8 H2 -1.2069 -4.9156 -0.0644 H 1 <0> 0.1459 9 C6 -2.1293 -2.9585 -0.3915 C.2 1 <0> 0.5253 10 O1 -3.3354 -3.0033 -0.5114 O.2 1 <0> -0.4397 11 N2 -0.5900 -4.1339 -1.9617 N.am 1 <0> -0.6919 12 C7 -0.8644 -5.2752 -2.6240 C.2 1 <0> 0.5325 13 O2 -1.4752 -6.1653 -2.0711 O.2 1 <0> -0.5186 14 C8 -0.4124 -5.4454 -4.0514 C.3 1 <0> 0.1220 15 H3 -0.5514 -4.5085 -4.5908 H 1 <0> 0.1147 16 C9 1.0454 -5.8268 -4.0746 C.ar 1 <0> -0.1320 17 C10 1.4198 -7.1371 -3.8412 C.ar 1 <0> -0.0914 18 C11 2.7555 -7.4892 -3.8615 C.ar 1 <0> -0.1420 19 C12 3.7215 -6.5267 -4.1167 C.ar 1 <0> 0.1088 20 C13 3.3432 -5.2127 -4.3511 C.ar 1 <0> -0.1389 21 C14 2.0059 -4.8668 -4.3349 C.ar 1 <0> -0.0830 22 O3 5.0361 -6.8704 -4.1368 O.3 1 <0> -0.4989 23 N3 -1.2053 -6.5023 -4.6935 N.3 1 <0> -0.8190 24 S1 1.2943 -2.3448 -0.6082 S.3 1 <0> -0.2399 25 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0253 26 C16 -2.4062 0.2135 0.0668 C.2 1 <0> 0.5182 27 O4 -2.3284 1.4336 0.1152 O.co2 1 <0> -0.6634 28 O5 -3.5022 -0.3302 0.0698 O.co2 1 <0> -0.6567 29 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0228 30 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0739 31 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0801 32 H7 -0.1015 -3.4221 -2.4039 H 1 <0> 0.4134 33 H8 0.6674 -7.8860 -3.6426 H 1 <0> 0.1275 34 H9 3.0475 -8.5127 -3.6784 H 1 <0> 0.1297 35 H10 4.0934 -4.4616 -4.5500 H 1 <0> 0.1317 36 H11 1.7106 -3.8448 -4.5216 H 1 <0> 0.1324 37 H12 5.3587 -7.1411 -5.0073 H 1 <0> 0.3900 38 H13 -0.9656 -6.5917 -5.6695 H 1 <0> 0.3512 39 H14 -1.0932 -7.3817 -4.2116 H 1 <0> 0.3521 40 H15 2.0130 -0.0577 -0.6589 H 1 <0> 0.1165 41 H16 1.7594 -0.6397 0.9977 H 1 <0> 0.0908 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 25 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 24 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 32 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 23 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 33 1 29 18 19 ar 30 18 34 1 31 19 20 ar 32 19 22 1 33 20 21 ar 34 20 35 1 35 21 36 1 36 22 37 1 37 23 38 1 38 23 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 26 27 2 43 26 28 1 @MOLECULE ZINC00164392 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1394 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1225 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1059 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0715 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1184 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1216 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0665 8 H1 4.4875 -0.0738 0.3918 H 1 <0> 0.1016 9 C8 4.0743 -1.0533 -1.4586 C.2 1 <0> 0.4789 10 O1 4.3106 -0.1662 -2.2609 O.co2 1 <0> -0.6869 11 O2 4.1317 -2.2206 -1.8060 O.co2 1 <0> -0.6834 12 O3 3.5962 -1.9067 0.7305 O.3 1 <0> -0.5538 13 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1147 14 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1169 15 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1209 16 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1179 17 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1166 18 H7 2.9224 -2.5191 0.4049 H 1 <0> 0.3696 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 16 1 12 6 17 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 18 1 @MOLECULE ZINC04544319 54 54 0 0 0 SMALL USER_CHARGES 10-(3-oct-2-enyloxiran-2-yl)deca-5,8-dienoic acid @ATOM 1 C1 6.6685 -4.5643 11.4367 C.3 1 <0> -0.1536 2 C2 5.8625 -4.1075 10.2191 C.3 1 <0> -0.1269 3 C3 6.5358 -4.6149 8.9423 C.3 1 <0> -0.1208 4 C4 5.7298 -4.1580 7.7246 C.3 1 <0> -0.1169 5 C5 6.4030 -4.6654 6.4478 C.3 1 <0> -0.0924 6 C6 5.6092 -4.2154 5.2485 C.2 1 <0> -0.1508 7 C7 6.1949 -3.5389 4.2917 C.2 1 <0> -0.1594 8 C8 5.4010 -3.0889 3.0923 C.3 1 <0> -0.0795 9 C9 5.5480 -1.5755 2.9221 C.3 1 <0> -0.0056 10 H1 5.7377 -1.0130 3.8362 H 1 <0> 0.1242 11 C10 4.7228 -0.8979 1.8262 C.3 1 <0> 0.0003 12 H2 4.0696 -1.5261 1.2206 H 1 <0> 0.1251 13 O1 6.1332 -1.0952 1.7080 O.3 1 <0> -0.3551 14 C11 4.2213 0.5237 2.0876 C.3 1 <0> -0.0776 15 C12 3.3616 0.9730 0.9342 C.2 1 <0> -0.1710 16 C13 2.1418 1.3977 1.1530 C.2 1 <0> -0.1331 17 C14 1.2821 1.8470 -0.0003 C.3 1 <0> -0.0613 18 C15 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1759 19 C16 -1.1558 1.7153 0.0169 C.2 1 <0> -0.1341 20 C17 -2.4506 0.9442 0.0188 C.3 1 <0> -0.0962 21 C18 -3.3065 1.3876 1.2069 C.3 1 <0> -0.0931 22 C19 -4.6210 0.6047 1.2089 C.3 1 <0> -0.1587 23 C20 -5.4641 1.0414 2.3792 C.2 1 <0> 0.4572 24 O2 -5.0555 1.8917 3.1342 O.co2 1 <0> -0.6421 25 H3 7.6797 -4.1623 11.3748 H 1 <0> 0.0526 26 H4 6.1889 -4.2028 12.3463 H 1 <0> 0.0533 27 H5 6.7110 -5.6533 11.4565 H 1 <0> 0.0528 28 H6 5.8200 -3.0185 10.1993 H 1 <0> 0.0612 29 H7 4.8513 -4.5095 10.2810 H 1 <0> 0.0617 30 H8 6.5783 -5.7038 8.9621 H 1 <0> 0.0608 31 H9 7.5470 -4.2128 8.8803 H 1 <0> 0.0602 32 H10 5.6873 -3.0690 7.7048 H 1 <0> 0.0633 33 H11 4.7186 -4.5600 7.7866 H 1 <0> 0.0639 34 H12 6.4455 -5.7544 6.4676 H 1 <0> 0.0707 35 H13 7.4143 -4.2634 6.3859 H 1 <0> 0.0648 36 H14 4.5575 -4.4506 5.1778 H 1 <0> 0.1110 37 H15 7.2466 -3.3037 4.3623 H 1 <0> 0.1093 38 H16 4.3499 -3.3378 3.2382 H 1 <0> 0.0860 39 H17 5.7733 -3.5927 2.2003 H 1 <0> 0.0824 40 H18 5.0728 1.1964 2.1897 H 1 <0> 0.0808 41 H19 3.6342 0.5388 3.0058 H 1 <0> 0.0860 42 H20 3.7511 0.9449 -0.0727 H 1 <0> 0.1094 43 H21 1.7523 1.4258 2.1600 H 1 <0> 0.1121 44 H22 1.8076 1.6648 -0.9377 H 1 <0> 0.0709 45 H23 1.0713 2.9120 0.0970 H 1 <0> 0.0752 46 H24 0.0021 -0.0041 0.0020 H 1 <0> 0.1072 47 H25 -1.1705 2.7952 0.0228 H 1 <0> 0.1067 48 H26 -2.9894 1.1364 -0.9090 H 1 <0> 0.0677 49 H27 -2.2385 -0.1218 0.1016 H 1 <0> 0.0615 50 H28 -2.7677 1.1953 2.1347 H 1 <0> 0.0603 51 H29 -3.5186 2.4536 1.1242 H 1 <0> 0.0604 52 H30 -5.1598 0.7969 0.2811 H 1 <0> 0.0623 53 H31 -4.4089 -0.4613 1.2917 H 1 <0> 0.0619 54 O3 -6.6689 0.4859 2.5828 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC04544321 54 54 0 0 0 SMALL USER_CHARGES 10-(3-oct-2-enyloxiran-2-yl)deca-5,8-dienoic acid @ATOM 1 C1 -1.9237 6.8077 -6.0764 C.3 1 <0> -0.1537 2 C2 -1.1837 6.3009 -4.8369 C.3 1 <0> -0.1262 3 C3 -1.3752 4.7881 -4.7116 C.3 1 <0> -0.1212 4 C4 -0.6352 4.2812 -3.4721 C.3 1 <0> -0.1162 5 C5 -0.8267 2.7684 -3.3468 C.3 1 <0> -0.0919 6 C6 -0.0979 2.2692 -2.1259 C.2 1 <0> -0.1529 7 C7 -0.7416 1.5850 -1.2129 C.2 1 <0> -0.1577 8 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0798 9 C9 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0049 10 H1 -1.7997 1.7544 1.1638 H 1 <0> 0.1239 11 C10 -0.2143 1.0843 2.6200 C.3 1 <0> -0.0022 12 H2 -0.9437 0.9308 3.4154 H 1 <0> 0.1258 13 O1 0.0014 2.4205 2.1618 O.3 1 <0> -0.3537 14 C11 0.9813 0.1296 2.6223 C.3 1 <0> -0.0765 15 C12 1.2521 -0.3329 4.0308 C.2 1 <0> -0.1711 16 C13 1.2934 -1.6136 4.3032 C.2 1 <0> -0.1329 17 C14 1.5642 -2.0761 5.7116 C.3 1 <0> -0.0613 18 C15 0.4574 -2.9952 6.1601 C.2 1 <0> -0.1760 19 C16 0.7412 -4.1956 6.6014 C.2 1 <0> -0.1341 20 C17 -0.3656 -5.1147 7.0499 C.3 1 <0> -0.0962 21 C18 -0.2740 -6.4354 6.2828 C.3 1 <0> -0.0931 22 C19 -1.3977 -7.3686 6.7382 C.3 1 <0> -0.1587 23 C20 -1.3075 -8.6694 5.9826 C.2 1 <0> 0.4572 24 O2 -0.4341 -8.8333 5.1640 O.co2 1 <0> -0.6421 25 H3 -1.5249 6.3162 -6.9639 H 1 <0> 0.0532 26 H4 -2.9860 6.5825 -5.9828 H 1 <0> 0.0533 27 H5 -1.7872 7.8854 -6.1657 H 1 <0> 0.0528 28 H6 -1.5824 6.7923 -3.9494 H 1 <0> 0.0606 29 H7 -0.1213 6.5261 -4.9306 H 1 <0> 0.0604 30 H8 -0.9765 4.2966 -5.5991 H 1 <0> 0.0613 31 H9 -2.4376 4.5629 -4.6180 H 1 <0> 0.0612 32 H10 -1.0339 4.7727 -2.5846 H 1 <0> 0.0624 33 H11 0.4272 4.5064 -3.5657 H 1 <0> 0.0620 34 H12 -0.4280 2.2770 -4.2343 H 1 <0> 0.0709 35 H13 -1.8891 2.5432 -3.2531 H 1 <0> 0.0659 36 H14 0.9552 2.4755 -2.0037 H 1 <0> 0.1077 37 H15 -1.7946 1.3787 -1.3351 H 1 <0> 0.1120 38 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.0919 39 H17 1.0099 1.4631 0.0003 H 1 <0> 0.0775 40 H18 0.7592 -0.7324 1.9933 H 1 <0> 0.0858 41 H19 1.8593 0.6460 2.2343 H 1 <0> 0.0804 42 H20 1.4121 0.3915 4.8157 H 1 <0> 0.1093 43 H21 1.1334 -2.3380 3.5183 H 1 <0> 0.1120 44 H22 2.5144 -2.6094 5.7426 H 1 <0> 0.0751 45 H23 1.6106 -1.2125 6.3751 H 1 <0> 0.0708 46 H24 -0.5698 -2.6644 6.1177 H 1 <0> 0.1072 47 H25 1.7684 -4.5264 6.6439 H 1 <0> 0.1066 48 H26 -0.2673 -5.3075 8.1182 H 1 <0> 0.0677 49 H27 -1.3296 -4.6460 6.8524 H 1 <0> 0.0616 50 H28 -0.3723 -6.2427 5.2145 H 1 <0> 0.0603 51 H29 0.6900 -6.9042 6.4803 H 1 <0> 0.0604 52 H30 -1.2995 -7.5613 7.8065 H 1 <0> 0.0623 53 H31 -2.3618 -6.8998 6.5407 H 1 <0> 0.0620 54 O3 -2.1975 -9.6460 6.2191 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 13 1 26 9 11 1 27 11 12 1 28 11 13 1 29 11 14 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC13282319 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0187 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0859 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5069 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4678 5 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.2978 6 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4735 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.0629 8 C5 1.7689 3.7228 1.4416 C.3 1 <0> 0.0766 9 H2 2.3955 3.0640 2.0428 H 1 <0> 0.0923 10 C6 2.3452 5.1151 1.4558 C.2 1 <0> 0.4878 11 O1 1.6307 6.0681 1.7163 O.co2 1 <0> -0.6715 12 O2 3.5261 5.2887 1.2068 O.co2 1 <0> -0.6720 13 N3 0.4139 3.7495 1.9980 N.am 1 <0> -0.6921 14 C7 0.2311 3.6723 3.3310 C.2 1 <0> 0.5174 15 O3 1.1884 3.5807 4.0701 O.2 1 <0> -0.5314 16 C8 -1.1627 3.6997 3.9033 C.3 1 <0> -0.1730 17 C9 -1.0900 3.5984 5.4282 C.3 1 <0> 0.0062 18 N4 -2.4487 3.6252 5.9861 N.4 1 <0> -0.6363 19 H3 -0.8984 1.9597 0.0252 H 1 <0> 0.2186 20 H4 1.5585 -1.4495 -0.0206 H 1 <0> 0.2649 21 H5 2.7129 3.2695 -0.4410 H 1 <0> 0.1218 22 H6 1.0231 3.8121 -0.5774 H 1 <0> 0.1179 23 H7 -0.3517 3.8227 1.4069 H 1 <0> 0.3939 24 H8 -1.6518 4.6330 3.6241 H 1 <0> 0.1204 25 H9 -1.7336 2.8585 3.5101 H 1 <0> 0.1085 26 H10 -0.6010 2.6652 5.7075 H 1 <0> 0.1402 27 H11 -0.5192 4.4396 5.8214 H 1 <0> 0.1462 28 H12 -2.9015 4.4891 5.7276 H 1 <0> 0.4369 29 H13 -2.9772 2.8465 5.6221 H 1 <0> 0.4315 30 H14 -2.4008 3.5584 6.9917 H 1 <0> 0.4423 31 H15 -0.7811 -0.5763 0.0069 H 1 <0> 0.4635 @BOND 1 1 6 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 20 1 10 6 31 1 11 7 8 1 12 7 21 1 13 7 22 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 14 am 20 13 23 1 21 14 15 2 22 14 16 1 23 16 17 1 24 16 24 1 25 16 25 1 26 17 18 1 27 17 26 1 28 17 27 1 29 18 28 1 30 18 29 1 31 18 30 1 @MOLECULE ZINC04544323 54 54 0 0 0 SMALL USER_CHARGES 13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid @ATOM 1 C1 -3.3883 9.9459 -2.9136 C.3 1 <0> -0.1542 2 C2 -3.6499 8.5090 -3.3696 C.3 1 <0> -0.1257 3 C3 -2.9492 7.5366 -2.4186 C.3 1 <0> -0.1213 4 C4 -3.2108 6.0998 -2.8746 C.3 1 <0> -0.1182 5 C5 -2.5101 5.1274 -1.9236 C.3 1 <0> -0.1084 6 C6 -2.7717 3.6905 -2.3796 C.3 1 <0> -0.0100 7 H1 -2.9481 3.5572 -3.4469 H 1 <0> 0.1235 8 C7 -2.0602 2.5634 -1.6283 C.3 1 <0> -0.0025 9 H2 -1.7633 1.6822 -2.1971 H 1 <0> 0.1247 10 O1 -3.4578 2.8202 -1.4775 O.3 1 <0> -0.3550 11 C8 -1.1355 2.9499 -0.4723 C.3 1 <0> -0.0874 12 C9 -0.4432 1.7178 0.0508 C.2 1 <0> -0.1669 13 C10 0.8630 1.6914 0.1470 C.2 1 <0> -0.1367 14 C11 1.6629 2.9425 -0.1096 C.3 1 <0> -0.0856 15 C12 2.5611 3.2151 1.0694 C.2 1 <0> -0.1635 16 C13 3.8345 3.4575 0.8804 C.2 1 <0> -0.1385 17 C14 4.3751 3.5986 -0.5192 C.3 1 <0> -0.0846 18 C15 5.1026 4.9122 -0.6466 C.2 1 <0> -0.1720 19 C16 6.3326 4.9388 -1.0966 C.2 1 <0> -0.1375 20 C17 6.9596 3.6853 -1.6504 C.3 1 <0> -0.1051 21 C18 7.5138 3.9670 -3.0484 C.3 1 <0> -0.0919 22 C19 8.1503 2.6944 -3.6106 C.3 1 <0> -0.1582 23 C20 8.6962 2.9718 -4.9876 C.2 1 <0> 0.4572 24 O2 8.5874 4.0744 -5.4698 O.co2 1 <0> -0.6422 25 H3 -3.7753 10.0828 -1.9039 H 1 <0> 0.0526 26 H4 -2.3157 10.1398 -2.9211 H 1 <0> 0.0547 27 H5 -3.8875 10.6386 -3.5911 H 1 <0> 0.0528 28 H6 -3.2630 8.3721 -4.3793 H 1 <0> 0.0619 29 H7 -4.7225 8.3151 -3.3621 H 1 <0> 0.0596 30 H8 -3.3362 7.6736 -1.4089 H 1 <0> 0.0611 31 H9 -1.8766 7.7306 -2.4261 H 1 <0> 0.0644 32 H10 -2.8238 5.9628 -3.8843 H 1 <0> 0.0664 33 H11 -4.2834 5.9058 -2.8671 H 1 <0> 0.0629 34 H12 -2.8970 5.2643 -0.9139 H 1 <0> 0.0734 35 H13 -1.4375 5.3213 -1.9311 H 1 <0> 0.0819 36 H14 -1.7224 3.4036 0.3264 H 1 <0> 0.0796 37 H15 -0.3905 3.6629 -0.8256 H 1 <0> 0.0959 38 H16 -1.0237 0.8549 0.3422 H 1 <0> 0.1106 39 H17 1.3666 0.7729 0.4101 H 1 <0> 0.1124 40 H18 2.2695 2.8087 -1.0052 H 1 <0> 0.0891 41 H19 0.9851 3.7842 -0.2522 H 1 <0> 0.0817 42 H20 2.1549 3.2106 2.0701 H 1 <0> 0.1071 43 H21 4.4969 3.5562 1.7277 H 1 <0> 0.1088 44 H22 5.0642 2.7800 -0.7268 H 1 <0> 0.0877 45 H23 3.5507 3.5693 -1.2317 H 1 <0> 0.0809 46 H24 4.6100 5.8317 -0.3669 H 1 <0> 0.1047 47 H25 6.8974 5.8590 -1.0707 H 1 <0> 0.1077 48 H26 7.7702 3.3648 -0.9960 H 1 <0> 0.0658 49 H27 6.2076 2.8984 -1.7094 H 1 <0> 0.0713 50 H28 6.7032 4.2875 -3.7028 H 1 <0> 0.0603 51 H29 8.2658 4.7538 -2.9893 H 1 <0> 0.0599 52 H30 8.9609 2.3739 -2.9562 H 1 <0> 0.0621 53 H31 7.3983 1.9075 -3.6697 H 1 <0> 0.0618 54 O3 9.3034 1.9942 -5.6784 O.co2 1 <0> -0.7791 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 10 1 19 6 8 1 20 8 9 1 21 8 10 1 22 8 11 1 23 11 12 1 24 11 36 1 25 11 37 1 26 12 13 2 27 12 38 1 28 13 14 1 29 13 39 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 16 2 34 15 42 1 35 16 17 1 36 16 43 1 37 17 18 1 38 17 44 1 39 17 45 1 40 18 19 2 41 18 46 1 42 19 20 1 43 19 47 1 44 20 21 1 45 20 48 1 46 20 49 1 47 21 22 1 48 21 50 1 49 21 51 1 50 22 23 1 51 22 52 1 52 22 53 1 53 23 24 2 54 23 54 1 @MOLECULE ZINC02123545 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3094 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1948 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5243 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6893 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5001 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6592 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4298 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5544 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5308 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3019 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1249 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0353 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0869 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0501 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0905 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0925 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.0947 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3240 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1400 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7511 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.1271 22 O5 9.2495 0.9934 -3.5050 O.2 1 <0> -1.1880 23 O6 7.3851 -0.6560 -4.0956 O.3 1 <0> -1.1851 24 O7 7.5673 1.5693 -5.3445 O.3 1 <0> -1.1664 25 O8 6.6472 2.7789 1.4397 O.3 1 <0> -0.5351 26 O9 4.2230 2.8660 2.2235 O.3 1 <0> -0.5458 27 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1712 28 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1797 29 H8 7.8078 1.3841 -1.0728 H 1 <0> 0.0593 30 H9 6.5681 0.1429 -1.3740 H 1 <0> 0.0471 31 H10 6.6849 2.6869 2.4016 H 1 <0> 0.3698 32 H11 4.7042 2.7287 3.0509 H 1 <0> 0.3802 @BOND 1 1 8 1 2 1 2 2 3 1 27 1 4 2 3 1 5 2 28 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 29 1 27 19 30 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 31 1 33 26 32 1 @MOLECULE ZINC49538688 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3816 0.0096 C.ar 1 <0> -0.0086 2 C2 1.1640 2.0977 0.0022 C.ar 1 <0> -0.1580 3 C3 2.3806 1.4329 -0.0129 C.ar 1 <0> 0.2212 4 C4 2.4053 0.0283 -0.0207 C.ar 1 <0> -0.2219 5 C5 1.1999 -0.6834 -0.0130 C.ar 1 <0> 0.0116 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0746 7 N1 -1.2718 -0.7578 0.0101 N.pl3 1 <0> 0.0336 8 O1 -2.3252 -0.1645 0.0233 O.2 1 <0> -0.1520 9 O2 -1.2590 -1.9667 0.0035 O.3 1 <0> -0.1521 10 C7 3.6863 -0.6882 -0.0372 C.2 1 <0> 0.3821 11 O3 4.7283 -0.0673 -0.0442 O.2 1 <0> -0.4314 12 O4 3.5408 2.1348 -0.0207 O.3 1 <0> -0.4727 13 H1 -0.9613 1.9050 0.0260 H 1 <0> 0.1638 14 H2 1.1398 3.1774 0.0078 H 1 <0> 0.1611 15 H3 1.2093 -1.7634 -0.0192 H 1 <0> 0.1681 16 H4 3.7010 -1.7680 -0.0431 H 1 <0> 0.1192 17 H5 3.8859 2.3340 0.8604 H 1 <0> 0.4107 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 2 16 10 16 1 17 12 17 1 @MOLECULE ZINC01070097 36 37 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-(4-nitrophenoxy)-tetrahydropyran-3,4,5-triol @ATOM 1 C1 -5.5412 3.8757 0.2780 C.ar 1 <0> -0.0183 2 C2 -4.7855 3.3832 1.3244 C.ar 1 <0> -0.1484 3 C3 -3.4364 3.6950 1.4111 C.ar 1 <0> 0.1799 4 C4 -2.8509 4.5053 0.4492 C.ar 1 <0> -0.1836 5 C5 -3.6098 4.9909 -0.5981 C.ar 1 <0> -0.0123 6 C6 -4.9541 4.6787 -0.6823 C.ar 1 <0> -0.0790 7 N1 -5.7661 5.2053 -1.8020 N.pl3 1 <0> 0.0330 8 O1 -6.9505 4.9312 -1.8770 O.2 1 <0> -0.1628 9 O2 -5.2500 5.9128 -2.6486 O.3 1 <0> -0.1625 10 O3 -2.6910 3.2122 2.4398 O.3 1 <0> -0.3208 11 C7 -1.3088 3.5741 2.4651 C.3 1 <0> 0.2082 12 H1 -1.2165 4.6597 2.4316 H 1 <0> 0.1208 13 C8 -0.6665 3.0465 3.7507 C.3 1 <0> 0.0684 14 H2 -1.1987 3.4456 4.6142 H 1 <0> 0.0794 15 C9 -0.7467 1.5169 3.7619 C.3 1 <0> 0.0810 16 H3 -1.7912 1.2054 3.7734 H 1 <0> 0.0859 17 C10 -0.0632 0.9715 2.5043 C.3 1 <0> 0.0925 18 H4 -0.1640 -0.1134 2.4763 H 1 <0> 0.0744 19 C11 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1030 20 H5 -1.7755 1.2769 1.2317 H 1 <0> 0.0838 21 O4 -0.6464 3.0043 1.3344 O.3 1 <0> -0.3479 22 C12 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0887 23 O5 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5688 24 O6 1.3221 1.3221 2.5220 O.3 1 <0> -0.5320 25 O7 -0.0844 1.0119 4.9231 O.3 1 <0> -0.5503 26 O8 0.7025 3.4533 3.8023 O.3 1 <0> -0.5120 27 H6 -6.5913 3.6329 0.2099 H 1 <0> 0.1611 28 H7 -5.2446 2.7563 2.0744 H 1 <0> 0.1549 29 H8 -1.8019 4.7528 0.5167 H 1 <0> 0.1569 30 H9 -3.1536 5.6186 -1.3493 H 1 <0> 0.1570 31 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0638 32 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0699 33 H12 -0.3044 1.2838 -1.9862 H 1 <0> 0.3851 34 H13 1.8073 0.9697 3.2806 H 1 <0> 0.3861 35 H14 -0.4658 1.3175 5.7575 H 1 <0> 0.3867 36 H15 0.8283 4.4121 3.7983 H 1 <0> 0.3782 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 1 17 11 21 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 26 1 22 15 16 1 23 15 17 1 24 15 25 1 25 17 18 1 26 17 19 1 27 17 24 1 28 19 20 1 29 19 21 1 30 19 22 1 31 22 23 1 32 22 31 1 33 22 32 1 34 23 33 1 35 24 34 1 36 25 35 1 37 26 36 1 @MOLECULE ZINC01721693 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0704 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1464 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1123 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1479 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0789 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0898 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1446 8 H1 -2.0884 -0.1596 -0.4119 H 1 <0> 0.0911 9 C8 -1.6523 -1.1651 1.4500 C.3 1 <0> 0.0824 10 H2 -0.9038 -1.8542 1.8411 H 1 <0> 0.0727 11 C9 -3.0230 -1.8463 1.4351 C.3 1 <0> -0.1053 12 C10 -3.0563 -2.8969 0.3541 C.ar 1 <0> -0.1951 13 C11 -4.0412 -3.8770 0.4055 C.ar 1 <0> 0.1604 14 C12 -4.1040 -4.8558 -0.5725 C.ar 1 <0> -0.2000 15 C13 -3.1812 -4.8578 -1.6080 C.ar 1 <0> 0.1588 16 C14 -2.1992 -3.8826 -1.6593 C.ar 1 <0> -0.1808 17 C15 -2.1333 -2.9006 -0.6762 C.ar 1 <0> 0.1620 18 O1 -1.1481 -1.9685 -0.7585 O.3 1 <0> -0.2950 19 O2 -3.2403 -5.8154 -2.5703 O.3 1 <0> -0.4916 20 O3 -4.9456 -3.8749 1.4197 O.3 1 <0> -0.4915 21 O4 -1.7040 0.0051 2.2685 O.3 1 <0> -0.5492 22 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4998 23 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1295 24 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1320 25 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1309 26 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1299 27 H7 -3.2056 -2.3150 2.4021 H 1 <0> 0.0934 28 H8 -3.7957 -1.1023 1.2417 H 1 <0> 0.0878 29 H9 -4.8702 -5.6158 -0.5291 H 1 <0> 0.1398 30 H10 -1.4811 -3.8848 -2.4660 H 1 <0> 0.1428 31 H11 -3.7933 -5.5785 -3.3275 H 1 <0> 0.3974 32 H12 -5.7434 -3.3608 1.2342 H 1 <0> 0.3953 33 H13 -1.9264 -0.1710 3.1929 H 1 <0> 0.3862 34 H14 3.8951 2.3001 0.8601 H 1 <0> 0.3925 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 @MOLECULE ZINC08585900 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1234 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1186 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> -0.1131 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.1043 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1106 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1178 7 N1 2.8860 -0.4666 2.4176 N.2 1 <0> -0.4895 8 C7 3.9108 -1.1707 2.2893 C.1 1 <0> 0.4537 9 N2 4.9357 -1.8749 2.1610 N.2 1 <0> -0.4896 10 C8 4.8179 -3.3332 2.0871 C.3 1 <0> 0.1043 11 C9 5.5995 -3.9671 3.2396 C.3 1 <0> -0.1131 12 C10 5.4765 -5.4902 3.1624 C.3 1 <0> -0.1186 13 C11 6.0454 -5.9809 1.8295 C.3 1 <0> -0.1234 14 C12 5.2638 -5.3470 0.6771 C.3 1 <0> -0.1178 15 C13 5.3868 -3.8240 0.7543 C.3 1 <0> -0.1106 16 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0660 17 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0660 18 H3 1.9269 1.7038 -0.8972 H 1 <0> 0.0631 19 H4 1.4019 3.1452 0.0056 H 1 <0> 0.0703 20 H5 3.1793 1.9258 1.2314 H 1 <0> 0.0655 21 H6 1.6465 1.9000 2.1359 H 1 <0> 0.0766 22 H7 2.6876 -0.3328 0.3339 H 1 <0> 0.0608 23 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0628 24 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0771 25 H10 -1.0205 -0.3814 0.0098 H 1 <0> 0.0704 26 H11 0.5123 -0.3556 -0.8948 H 1 <0> 0.0632 27 H12 3.7680 -3.6171 2.1606 H 1 <0> 0.0607 28 H13 6.6493 -3.6832 3.1661 H 1 <0> 0.0766 29 H14 5.1942 -3.6175 4.1891 H 1 <0> 0.0655 30 H15 6.0333 -5.9418 3.9834 H 1 <0> 0.0703 31 H16 4.4266 -5.7741 3.2359 H 1 <0> 0.0631 32 H17 7.0952 -5.6970 1.7561 H 1 <0> 0.0660 33 H18 5.9577 -7.0660 1.7746 H 1 <0> 0.0660 34 H19 5.6691 -5.6966 -0.2724 H 1 <0> 0.0704 35 H20 4.2139 -5.6310 0.7506 H 1 <0> 0.0632 36 H21 4.8299 -3.3724 -0.0668 H 1 <0> 0.0628 37 H22 6.4366 -3.5400 0.6808 H 1 <0> 0.0771 @BOND 1 1 6 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 7 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 25 1 18 6 26 1 19 7 8 2 20 8 9 2 21 9 10 1 22 10 15 1 23 10 11 1 24 10 27 1 25 11 12 1 26 11 28 1 27 11 29 1 28 12 13 1 29 12 30 1 30 12 31 1 31 13 14 1 32 13 32 1 33 13 33 1 34 14 15 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 @MOLECULE ZINC01721694 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0906 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1485 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1135 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1497 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0544 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0989 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> 0.1459 8 H1 -2.0884 -0.1596 -0.4119 H 1 <0> 0.0955 9 C8 -1.6523 -1.1651 1.4500 C.3 1 <0> 0.0781 10 H2 -1.6925 -0.2724 2.0742 H 1 <0> 0.0788 11 C9 -3.0230 -1.8463 1.4351 C.3 1 <0> -0.1047 12 C10 -3.0563 -2.8969 0.3541 C.ar 1 <0> -0.1928 13 C11 -4.0412 -3.8770 0.4055 C.ar 1 <0> 0.1579 14 C12 -4.1040 -4.8558 -0.5725 C.ar 1 <0> -0.2038 15 C13 -3.1812 -4.8578 -1.6080 C.ar 1 <0> 0.1578 16 C14 -2.1992 -3.8826 -1.6593 C.ar 1 <0> -0.1851 17 C15 -2.1333 -2.9006 -0.6762 C.ar 1 <0> 0.1755 18 O1 -1.1481 -1.9685 -0.7585 O.3 1 <0> -0.2923 19 O2 -3.2403 -5.8154 -2.5703 O.3 1 <0> -0.4922 20 O3 -4.9456 -3.8749 1.4197 O.3 1 <0> -0.4923 21 O4 -0.6705 -2.0677 1.9630 O.3 1 <0> -0.5467 22 O5 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4998 23 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1284 24 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1320 25 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1309 26 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1349 27 H7 -3.2056 -2.3150 2.4021 H 1 <0> 0.0942 28 H8 -3.7957 -1.1023 1.2417 H 1 <0> 0.0855 29 H9 -4.8702 -5.6158 -0.5291 H 1 <0> 0.1378 30 H10 -1.4811 -3.8848 -2.4660 H 1 <0> 0.1406 31 H11 -3.7933 -5.5785 -3.3274 H 1 <0> 0.3961 32 H12 -5.7434 -3.3608 1.2342 H 1 <0> 0.3936 33 H13 -0.8371 -2.3556 2.8710 H 1 <0> 0.3820 34 H14 3.8951 2.3001 0.8601 H 1 <0> 0.3927 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 20 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 19 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 @MOLECULE ZINC00895269 18 17 0 0 0 SMALL USER_CHARGES butane-1,2,3,4-tetraol @ATOM 1 C1 -0.7587 2.0326 -1.2291 C.3 1 <0> 0.0493 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0778 3 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1169 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0779 5 H2 0.5883 -0.3548 -0.8473 H 1 <0> 0.1169 6 C4 0.6310 -0.5127 1.3007 C.3 1 <0> 0.0493 7 O1 0.7570 -1.9350 1.2438 O.3 1 <0> -0.5667 8 O2 -1.3345 -0.4980 -0.1053 O.3 1 <0> -0.5476 9 O3 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5476 10 O4 -0.6777 3.4583 -1.2824 O.3 1 <0> -0.5667 11 H3 -0.3018 1.6091 -2.1235 H 1 <0> 0.0579 12 H4 -1.8045 1.7297 -1.1771 H 1 <0> 0.0574 13 H5 1.6170 -0.0654 1.4265 H 1 <0> 0.0579 14 H6 -0.0030 -0.2376 2.1436 H 1 <0> 0.0574 15 H7 1.1493 -2.3272 2.0359 H 1 <0> 0.3828 16 H8 -1.9143 -0.2245 0.6187 H 1 <0> 0.3721 17 H9 -1.6045 1.6884 1.2594 H 1 <0> 0.3721 18 H10 -1.1263 3.8495 -2.0445 H 1 <0> 0.3828 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 10 18 1 @MOLECULE ZINC00164363 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3856 0.0097 C.ar 1 <0> -0.1652 2 C2 1.1606 2.0833 0.0022 C.ar 1 <0> -0.0611 3 C3 2.3633 1.3576 -0.0132 C.ar 1 <0> -0.0919 4 C4 3.6124 2.0186 -0.0211 C.ar 1 <0> -0.0960 5 C5 4.7706 1.3273 -0.0353 C.ar 1 <0> -0.0960 6 C6 4.7818 -0.0858 -0.0428 C.ar 1 <0> -0.0920 7 C7 5.9914 -0.7999 -0.0570 C.ar 1 <0> -0.0610 8 C8 5.9363 -2.1674 -0.0634 C.ar 1 <0> -0.1652 9 C9 4.7042 -2.8105 -0.0559 C.ar 1 <0> 0.1168 10 N1 3.5770 -2.1352 -0.0430 N.ar 1 <0> -0.4464 11 C10 3.5668 -0.8059 -0.0357 C.ar 1 <0> 0.1598 12 C11 2.3063 -0.0535 -0.0202 C.ar 1 <0> 0.1597 13 N2 1.1314 -0.6756 -0.0120 N.ar 1 <0> -0.4464 14 C12 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1169 15 H1 -0.9586 1.9139 0.0260 H 1 <0> 0.1419 16 H2 1.1649 3.1633 0.0075 H 1 <0> 0.1436 17 H3 3.6402 3.0982 -0.0160 H 1 <0> 0.1351 18 H4 5.7076 1.8642 -0.0413 H 1 <0> 0.1351 19 H5 6.9399 -0.2835 -0.0631 H 1 <0> 0.1436 20 H6 6.8483 -2.7456 -0.0747 H 1 <0> 0.1419 21 H7 4.6725 -3.8900 -0.0611 H 1 <0> 0.1634 22 H8 -0.9330 -0.5444 0.0084 H 1 <0> 0.1634 @BOND 1 1 14 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 12 ar 7 3 4 ar 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 19 1 16 8 9 ar 17 8 20 1 18 9 10 ar 19 9 21 1 20 10 11 ar 21 11 12 ar 22 12 13 ar 23 13 14 ar 24 14 22 1 @MOLECULE ZINC03683317 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1837 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0816 3 H1 -1.0220 -0.3773 0.0098 H 1 <0> 0.1480 4 C3 0.6962 -0.4844 -1.2454 C.ar 1 <0> -0.0994 5 C4 0.4354 0.1700 -2.4408 C.ar 1 <0> -0.1756 6 C5 1.0486 -0.2398 -3.6111 C.ar 1 <0> 0.1194 7 C6 1.9322 -1.3152 -3.5877 C.ar 1 <0> 0.1086 8 C7 2.1903 -1.9638 -2.3932 C.ar 1 <0> -0.0961 9 C8 1.5733 -1.5482 -1.2229 C.ar 1 <0> -0.1120 10 C9 1.8893 -2.2789 0.0574 C.3 1 <0> -0.1022 11 C10 0.8377 -1.9464 1.1166 C.3 1 <0> -0.0028 12 N1 0.7005 -0.4844 1.1976 N.4 1 <0> -0.5035 13 O1 2.5384 -1.7265 -4.7335 O.3 1 <0> -0.4801 14 O2 0.7895 0.4056 -4.7797 O.3 1 <0> -0.2970 15 C11 -0.1274 1.5004 -4.7268 C.3 1 <0> 0.0199 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0853 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1058 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0885 19 H5 -0.2506 1.0040 -2.4578 H 1 <0> 0.1450 20 H6 2.8749 -2.7988 -2.3723 H 1 <0> 0.1491 21 H7 1.8891 -3.3529 -0.1288 H 1 <0> 0.1238 22 H8 2.8729 -1.9744 0.4152 H 1 <0> 0.1040 23 H9 -0.1179 -2.3887 0.8349 H 1 <0> 0.1346 24 H10 1.1548 -2.3386 2.0829 H 1 <0> 0.1419 25 H11 1.6151 -0.0612 1.2473 H 1 <0> 0.4297 26 H12 3.3839 -1.2914 -4.9091 H 1 <0> 0.4002 27 H13 -1.0938 1.1478 -4.3665 H 1 <0> 0.0604 28 H14 0.2565 2.2634 -4.0497 H 1 <0> 0.0594 29 H15 -0.2442 1.9249 -5.7239 H 1 <0> 0.1124 30 H16 0.1690 -0.2408 2.0200 H 1 <0> 0.4347 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 19 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 13 1 16 8 9 ar 17 8 20 1 18 9 10 1 19 10 11 1 20 10 21 1 21 10 22 1 22 11 12 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 30 1 27 13 26 1 28 14 15 1 29 15 27 1 30 15 28 1 31 15 29 1 @MOLECULE ZINC19850697 14 13 0 0 0 SMALL USER_CHARGES 3-phosphonopropanoic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1308 2 C2 -2.4788 0.9298 0.0189 C.3 1 <0> -0.6996 3 P1 -4.0698 1.8197 0.0312 P.3 1 <0> 2.2776 4 O1 -4.1042 2.7528 1.1795 O.2 1 <0> -1.0968 5 O2 -4.2315 2.6491 -1.3392 O.3 1 <0> -1.1263 6 O3 -5.2757 0.7613 0.1635 O.3 1 <0> -0.9364 7 C3 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4620 8 O4 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6526 9 O5 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7917 10 H1 -1.4006 2.5761 -0.8755 H 1 <0> 0.0706 11 H2 -1.3921 2.5664 0.9207 H 1 <0> 0.0711 12 H3 -2.4162 0.3031 -0.8829 H 1 <0> 0.0616 13 H4 -2.4077 0.2934 0.9133 H 1 <0> 0.0592 14 H5 -6.3172 1.1144 0.1878 H 1 <0> 0.4322 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 3 6 1 11 6 14 1 12 7 8 2 13 7 9 1 @MOLECULE ZINC01529642 29 28 0 0 0 SMALL USER_CHARGES N-(3-aminopropyl)propane-1,3-diamine @ATOM 1 C1 -2.2069 0.9381 -1.0756 C.3 1 <0> -0.1889 2 C2 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0020 3 C3 -3.0234 1.4818 -2.2498 C.3 1 <0> -0.0012 4 C4 -5.1931 1.4174 -3.3225 C.3 1 <0> -0.0011 5 C5 -6.5943 0.8078 -3.2447 C.3 1 <0> -0.1889 6 C6 -7.4426 1.3296 -4.4061 C.3 1 <0> 0.0020 7 H1 -2.1498 -0.1482 -1.1450 H 1 <0> 0.1137 8 H2 -2.6880 1.2175 -0.1383 H 1 <0> 0.1134 9 H3 -0.8526 2.6132 -1.0504 H 1 <0> 0.1442 10 H4 -0.3144 1.2475 -2.0571 H 1 <0> 0.1467 11 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4430 12 H6 0.9253 1.3792 0.0006 H 1 <0> 0.4563 13 H7 -3.0805 2.5681 -2.1804 H 1 <0> 0.1468 14 H8 -2.5423 1.2024 -3.1871 H 1 <0> 0.1468 15 H9 -5.2653 2.5032 -3.2606 H 1 <0> 0.1468 16 H10 -4.7271 1.1375 -4.2673 H 1 <0> 0.1468 17 H11 -6.5221 -0.2780 -3.3066 H 1 <0> 0.1134 18 H12 -7.0603 1.0877 -2.2999 H 1 <0> 0.1137 19 H13 -7.5148 2.4154 -4.3442 H 1 <0> 0.1467 20 H14 -6.9766 1.0497 -5.3509 H 1 <0> 0.1442 21 H15 -9.2163 0.9354 -3.4381 H 1 <0> 0.4430 22 H16 -9.3681 1.0737 -5.0884 H 1 <0> 0.4563 23 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6483 24 H17 -0.4761 1.3157 0.8986 H 1 <0> 0.4455 25 N2 -4.3820 0.9095 -2.1999 N.4 1 <0> -0.5203 26 H18 -4.8281 1.1728 -1.3134 H 1 <0> 0.4400 27 H19 -4.3210 -0.1135 -2.2618 H 1 <0> 0.4400 28 N3 -8.7821 0.7198 -4.3340 N.4 1 <0> -0.6483 29 H20 -8.6947 -0.2989 -4.4274 H 1 <0> 0.4455 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 8 1 5 2 9 1 6 2 10 1 7 2 23 1 8 3 13 1 9 3 14 1 10 3 25 1 11 4 5 1 12 4 15 1 13 4 16 1 14 4 25 1 15 5 6 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 6 28 1 21 11 23 1 22 12 23 1 23 21 28 1 24 22 28 1 25 23 24 1 26 25 26 1 27 25 27 1 28 28 29 1 @MOLECULE ZINC04096092 27 27 0 0 0 SMALL USER_CHARGES [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid @ATOM 1 C1 4.6597 3.7809 -1.4075 C.3 1 <0> 0.0950 2 C2 3.2447 3.2026 -1.3431 C.3 1 <0> 0.1014 3 H1 2.6852 3.5117 -2.2260 H 1 <0> 0.0929 4 C3 2.5394 3.7173 -0.0856 C.3 1 <0> 0.0976 5 H2 2.4469 4.8021 -0.1380 H 1 <0> 0.0697 6 C4 1.1461 3.0871 0.0045 C.3 1 <0> 0.0859 7 H3 0.5484 3.4019 -0.8510 H 1 <0> 0.0875 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0602 9 H4 1.8408 1.2433 0.8809 H 1 <0> 0.0703 10 C6 2.0401 1.1304 -1.2626 C.3 1 <0> 0.2789 11 H5 2.1802 0.0495 -1.2504 H 1 <0> 0.0906 12 O1 3.3144 1.7760 -1.2985 O.3 1 <0> -0.3593 13 O2 1.2859 1.5001 -2.4187 O.3 1 <0> -0.7492 14 P1 1.3362 0.6739 -3.7996 P.3 1 <0> 2.1256 15 O3 1.0034 -0.7443 -3.5384 O.2 1 <0> -1.1657 16 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5576 17 O5 0.5090 3.5035 1.2140 O.3 1 <0> -0.5753 18 O6 3.3002 3.3581 1.0695 O.3 1 <0> -0.5508 19 O7 5.2769 3.3940 -2.6370 O.3 1 <0> -0.5407 20 H6 4.6107 4.8684 -1.3521 H 1 <0> 0.0468 21 H7 5.2461 3.4005 -0.5712 H 1 <0> 0.0549 22 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3838 23 H9 -0.3765 3.1356 1.3389 H 1 <0> 0.3858 24 H10 2.9110 3.6531 1.9041 H 1 <0> 0.3728 25 H11 6.1785 3.7262 -2.7461 H 1 <0> 0.3639 26 O8 0.2702 1.2935 -4.8349 O.3 1 <0> -1.1803 27 O9 2.8147 0.7710 -4.4294 O.3 1 <0> -1.1848 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 26 1 23 14 27 1 24 16 22 1 25 17 23 1 26 18 24 1 27 19 25 1 @MOLECULE ZINC13542048 17 16 0 0 0 SMALL USER_CHARGES N-(3-oxopropyl)acetamide @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1752 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5104 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5429 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7349 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1225 6 C4 3.5713 2.1931 -0.0203 C.3 1 <0> -0.1954 7 C5 4.8864 1.4575 -0.0368 C.2 1 <0> 0.3492 8 O2 5.6980 1.6908 -0.9000 O.2 1 <0> -0.4539 9 H1 -2.1484 1.2248 0.0189 H 1 <0> 0.0943 10 H2 -1.3916 2.5653 0.9126 H 1 <0> 0.0895 11 H3 -1.4000 2.5749 -0.8673 H 1 <0> 0.0893 12 H4 1.1304 2.8682 0.0067 H 1 <0> 0.4036 13 H5 2.4967 0.5526 0.8712 H 1 <0> 0.0779 14 H6 2.4797 0.5621 -0.9086 H 1 <0> 0.0725 15 H7 3.5027 2.7716 -0.8331 H 1 <0> 0.0827 16 H8 3.5136 2.8141 0.8737 H 1 <0> 0.1062 17 H9 5.1031 0.7216 0.7234 H 1 <0> 0.1040 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 12 1 9 5 6 1 10 5 13 1 11 5 14 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 8 2 16 7 17 1 @MOLECULE ZINC01529646 37 36 0 0 0 SMALL USER_CHARGES 2-[N-(4-amino-4-carboxy-butyl)carbamimidoyl]aminobutanedioic acid @ATOM 1 C1 -1.1245 7.1007 2.0054 C.3 1 <0> -0.1435 2 C2 -1.9111 8.2537 2.6321 C.3 1 <0> -0.1238 3 C3 -1.2311 9.5808 2.2895 C.3 1 <0> -0.0160 4 H1 -1.1233 9.6653 1.2082 H 1 <0> 0.1411 5 C4 -2.0709 10.7225 2.8015 C.2 1 <0> 0.4533 6 O1 -1.7786 11.2701 3.8382 O.co2 1 <0> -0.6167 7 C5 -1.8045 5.7737 2.3480 C.3 1 <0> 0.1073 8 N1 -1.0512 4.6698 1.7480 N.pl3 1 <0> -0.7135 9 C6 -1.4756 3.3736 1.9216 C.cat 1 <0> 0.7377 10 N2 -0.7687 2.3376 1.3585 N.pl3 1 <0> -0.6252 11 C7 -1.2208 0.9564 1.5435 C.3 1 <0> 0.1024 12 H2 -2.3104 0.9300 1.5607 H 1 <0> 0.0961 13 C8 -0.7079 0.0929 0.3893 C.3 1 <0> -0.1549 14 C9 -1.3405 0.5502 -0.8998 C.2 1 <0> 0.4608 15 O2 -2.1214 1.4721 -0.8958 O.co2 1 <0> -0.6476 16 C10 -0.6848 0.4228 2.8469 C.2 1 <0> 0.4507 17 O3 0.0042 1.1240 3.5492 O.co2 1 <0> -0.6318 18 H3 -0.1073 7.0996 2.3974 H 1 <0> 0.0697 19 H4 -1.0966 7.2259 0.9230 H 1 <0> 0.0925 20 H5 -2.9282 8.2549 2.2402 H 1 <0> 0.1188 21 H6 -1.9390 8.1285 3.7146 H 1 <0> 0.0898 22 H7 0.0225 9.5514 3.9224 H 1 <0> 0.4350 23 H8 0.6991 8.9114 2.5446 H 1 <0> 0.4192 24 H9 -2.8216 5.7749 1.9561 H 1 <0> 0.0880 25 H10 -1.8324 5.6485 3.4305 H 1 <0> 0.0840 26 H11 -0.2531 4.8533 1.2282 H 1 <0> 0.4268 27 H12 -3.1144 3.7903 3.0570 H 1 <0> 0.4307 28 H13 0.0295 2.5211 0.8386 H 1 <0> 0.4204 29 H14 -0.9682 -0.9497 0.5720 H 1 <0> 0.1056 30 H15 0.3754 0.1896 0.3168 H 1 <0> 0.0731 31 O4 -3.1436 11.1311 2.1058 O.co2 1 <0> -0.7001 32 N3 0.1028 9.6512 2.9118 N.4 1 <0> -0.6275 33 H16 0.5275 10.5611 2.6977 H 1 <0> 0.4375 34 N4 -2.5564 3.0567 2.6197 N.pl3 1 <0> -0.7983 35 H17 -2.8323 2.0729 2.7204 H 1 <0> 0.4547 36 O5 -1.0363 -0.0667 -2.0525 O.co2 1 <0> -0.7631 37 O6 -0.9728 -0.8318 3.2276 O.co2 1 <0> -0.7333 @BOND 1 1 2 1 2 1 7 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 5 1 10 3 32 1 11 5 6 2 12 5 31 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 1 17 8 26 1 18 9 10 1 19 9 34 2 20 10 11 1 21 10 28 1 22 11 12 1 23 11 13 1 24 11 16 1 25 13 14 1 26 13 29 1 27 13 30 1 28 14 15 2 29 14 36 1 30 16 17 2 31 16 37 1 32 22 32 1 33 23 32 1 34 27 34 1 35 32 33 1 36 34 35 1 @MOLECULE ZINC18169010 29 30 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 2.4598 1.0562 -0.1154 C.ar 1 <0> 0.1633 2 C2 1.3965 1.9464 -0.0008 C.ar 1 <0> 0.0527 3 N1 1.6162 3.2417 0.1038 N.ar 1 <0> -0.3517 4 C3 2.8615 3.6978 0.0941 C.ar 1 <0> -0.0706 5 C4 3.1618 5.1354 0.2074 C.2 1 <0> 0.5862 6 O1 2.2730 5.9596 0.3146 O.2 1 <0> -0.4801 7 N2 4.4635 5.5051 0.1874 N.am 1 <0> -0.6793 8 H1 4.7347 6.5680 0.2692 H 1 <0> 0.4456 9 C5 5.4459 4.5673 0.0662 C.2 1 <0> 0.6700 10 N3 5.2017 3.2841 -0.0359 N.2 1 <0> -0.5856 11 C6 3.9461 2.7993 -0.0278 C.ar 1 <0> 0.3651 12 N4 3.7038 1.4920 -0.1326 N.ar 1 <0> -0.4480 13 N5 6.7507 4.9868 0.0509 N.pl3 1 <0> -0.8394 14 C7 -0.0173 1.4248 0.0099 C.3 1 <0> 0.1932 15 H2 -0.5463 1.7301 -0.9050 H 1 <0> 0.0917 16 C8 -0.7334 1.9182 1.2687 C.3 1 <0> 0.0960 17 H3 -0.7903 3.0165 1.2906 H 1 <0> 0.0746 18 C9 -2.1260 1.2888 1.3430 C.3 1 <0> 0.0511 19 O2 -2.8381 1.8376 2.4538 O.3 1 <0> -0.6009 20 O3 0.0207 1.5440 2.4234 O.3 1 <0> -0.5844 21 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5861 22 H4 2.2636 -0.0028 -0.1958 H 1 <0> 0.1883 23 H5 7.5636 4.2520 -0.0458 H 1 <0> 0.4591 24 H6 6.9850 6.0582 0.1353 H 1 <0> 0.4392 25 H7 -2.6749 1.5023 0.4139 H 1 <0> 0.0502 26 H8 -2.0302 0.2004 1.4704 H 1 <0> 0.0551 27 H9 -3.8640 1.5038 2.6686 H 1 <0> 0.4152 28 H10 -0.3398 1.8140 3.4270 H 1 <0> 0.4117 29 H11 -0.9429 -0.5670 0.0080 H 1 <0> 0.4179 @BOND 1 1 12 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 11 ar 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 7 9 1 13 9 10 2 14 9 13 1 15 10 11 1 16 11 12 ar 17 13 23 1 18 13 24 1 19 14 15 1 20 14 16 1 21 14 21 1 22 16 17 1 23 16 18 1 24 16 20 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 21 29 1 @MOLECULE ZINC04096097 40 40 0 0 0 SMALL USER_CHARGES 2,4-dihydroxy-5-(2-hydroxyacetyl)amino-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 1.1451 3.0861 0.0091 C.3 1 <0> -0.1439 2 C2 0.4434 3.5168 1.3009 C.3 1 <0> 0.0960 3 H1 -0.5632 3.0994 1.3256 H 1 <0> 0.0610 4 C3 1.2427 2.9984 2.5003 C.3 1 <0> 0.1365 5 H2 2.2328 3.4544 2.5028 H 1 <0> 0.1080 6 C4 1.3802 1.4774 2.3931 C.3 1 <0> 0.0575 7 H3 0.3919 1.0193 2.4316 H 1 <0> 0.0796 8 O1 2.0125 1.1437 1.1558 O.3 1 <0> -0.3589 9 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.2506 10 C6 2.0284 1.1345 -1.2420 C.2 1 <0> 0.4622 11 O2 3.0235 0.4558 -1.1469 O.co2 1 <0> -0.6072 12 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5625 13 C7 2.2287 0.9586 3.5559 C.3 1 <0> 0.0992 14 H4 1.7042 1.1343 4.4951 H 1 <0> 0.1044 15 C8 2.4716 -0.5417 3.3802 C.3 1 <0> 0.0787 16 H5 2.9961 -0.7174 2.4410 H 1 <0> 0.1243 17 C9 3.3200 -1.0606 4.5430 C.3 1 <0> 0.0484 18 O4 3.6447 -2.4342 4.3199 O.3 1 <0> -0.5625 19 O5 1.2184 -1.2282 3.3616 O.3 1 <0> -0.5389 20 O6 3.4819 1.6451 3.5745 O.3 1 <0> -0.5511 21 N1 0.5417 3.3404 3.7405 N.am 1 <0> -0.7202 22 C10 0.7295 4.5474 4.3098 C.2 1 <0> 0.5109 23 O7 1.4788 5.3505 3.7955 O.2 1 <0> -0.4913 24 C11 0.0085 4.8992 5.5855 C.3 1 <0> 0.0617 25 O8 0.3695 6.2221 5.9875 O.3 1 <0> -0.5464 26 O9 0.3710 4.9429 1.3550 O.3 1 <0> -0.5480 27 H6 2.1331 3.5439 -0.0387 H 1 <0> 0.0866 28 H7 0.5537 3.4033 -0.8498 H 1 <0> 0.0927 29 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.3799 30 H9 4.2379 -0.4768 4.6117 H 1 <0> 0.0634 31 H10 2.7589 -0.9662 5.4726 H 1 <0> 0.0431 32 H11 4.1827 -2.8298 5.0193 H 1 <0> 0.3753 33 H12 0.6965 -1.1161 4.1679 H 1 <0> 0.3642 34 H13 4.0038 1.5330 2.7682 H 1 <0> 0.3913 35 H14 -0.0575 2.6980 4.1518 H 1 <0> 0.3923 36 H15 -1.0678 4.8508 5.4197 H 1 <0> 0.0731 37 H16 0.2878 4.1930 6.3673 H 1 <0> 0.0723 38 H17 -0.0584 6.5159 6.8034 H 1 <0> 0.3822 39 H18 -0.1222 5.3397 0.6240 H 1 <0> 0.3719 40 O10 1.5838 1.5079 -2.4522 O.co2 1 <0> -0.7365 @BOND 1 1 9 1 2 1 2 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 26 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 9 10 1 16 9 12 1 17 10 11 2 18 10 40 1 19 12 29 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 19 1 26 17 18 1 27 17 30 1 28 17 31 1 29 18 32 1 30 19 33 1 31 20 34 1 32 21 22 am 33 21 35 1 34 22 23 2 35 22 24 1 36 24 25 1 37 24 36 1 38 24 37 1 39 25 38 1 40 26 39 1 @MOLECULE ZINC04096102 52 51 0 0 0 SMALL USER_CHARGES N-[3-[4-(3-acetylaminopropylamino)butylamino]propyl]acetamide @ATOM 1 C1 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1763 2 C2 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5152 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5329 4 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7421 5 C3 2.4220 1.1832 -0.0147 C.3 1 <0> 0.1206 6 C4 3.5713 2.1931 -0.0203 C.3 1 <0> -0.1640 7 C5 4.9065 1.4462 -0.0370 C.3 1 <0> -0.0013 8 C6 7.3106 1.7333 -0.0584 C.3 1 <0> -0.0055 9 C7 8.4325 2.7736 -0.0636 C.3 1 <0> -0.1497 10 C8 9.7872 2.0626 -0.0803 C.3 1 <0> -0.1497 11 C9 10.9091 3.1028 -0.0854 C.3 1 <0> -0.0055 12 C10 13.3132 3.3899 -0.1069 C.3 1 <0> -0.0014 13 C11 14.6485 2.6430 -0.1236 C.3 1 <0> -0.1640 14 C12 15.7977 3.6530 -0.1292 C.3 1 <0> 0.1209 15 N2 17.0762 2.9378 -0.1452 N.am 1 <0> -0.7427 16 C13 18.2341 3.6275 -0.1526 C.2 1 <0> 0.5151 17 O2 18.2177 4.8402 -0.1459 O.2 1 <0> -0.5322 18 C14 19.5493 2.8919 -0.1691 C.3 1 <0> -0.1781 19 H1 -1.6418 2.1161 1.0490 H 1 <0> 0.1004 20 H2 -1.2146 2.9012 -0.4903 H 1 <0> 0.0829 21 H3 -2.0836 1.3477 -0.4946 H 1 <0> 0.1014 22 H4 1.1304 2.8682 0.0067 H 1 <0> 0.4045 23 H5 2.4967 0.5526 0.8712 H 1 <0> 0.0776 24 H6 2.4797 0.5621 -0.9086 H 1 <0> 0.0778 25 H7 3.4966 2.8237 -0.9062 H 1 <0> 0.0964 26 H8 3.5136 2.8141 0.8737 H 1 <0> 0.0963 27 H9 4.9812 0.8157 0.8489 H 1 <0> 0.1379 28 H10 4.9642 0.8252 -0.9309 H 1 <0> 0.1380 29 H11 7.4020 1.1047 0.8274 H 1 <0> 0.1360 30 H12 7.3850 1.1143 -0.9525 H 1 <0> 0.1360 31 H13 8.3411 3.4022 -0.9493 H 1 <0> 0.0998 32 H14 8.3581 3.3926 0.8305 H 1 <0> 0.0998 33 H15 9.8786 1.4340 0.8055 H 1 <0> 0.0998 34 H16 9.8616 1.4435 -0.9744 H 1 <0> 0.0998 35 H17 10.8177 3.7314 -0.9712 H 1 <0> 0.1359 36 H18 10.8347 3.7219 0.8086 H 1 <0> 0.1360 37 H19 13.2385 4.0205 -0.9928 H 1 <0> 0.1380 38 H20 13.2555 4.0109 0.7871 H 1 <0> 0.1380 39 H21 14.7232 2.0124 0.7623 H 1 <0> 0.0964 40 H22 14.7062 2.0220 -1.0175 H 1 <0> 0.0963 41 H23 15.7230 4.2836 -1.0151 H 1 <0> 0.0777 42 H24 15.7400 4.2740 0.7648 H 1 <0> 0.0777 43 H25 17.0894 1.9679 -0.1505 H 1 <0> 0.4046 44 H26 19.6070 2.2708 -1.0630 H 1 <0> 0.0929 45 H27 20.3680 3.6114 -0.1730 H 1 <0> 0.1004 46 H28 19.6240 2.2613 0.7169 H 1 <0> 0.0929 47 N3 6.0087 2.4266 -0.0423 N.4 1 <0> -0.5197 48 H29 5.9465 3.0107 0.7997 H 1 <0> 0.4354 49 H30 5.9305 3.0196 -0.8769 H 1 <0> 0.4355 50 N4 12.2111 2.4096 -0.1016 N.4 1 <0> -0.5196 51 H31 12.2733 1.8254 -0.9437 H 1 <0> 0.4354 52 H32 12.2894 1.8165 0.7329 H 1 <0> 0.4354 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 22 1 9 5 6 1 10 5 23 1 11 5 24 1 12 6 7 1 13 6 25 1 14 6 26 1 15 7 27 1 16 7 28 1 17 7 47 1 18 8 9 1 19 8 29 1 20 8 30 1 21 8 47 1 22 9 10 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 11 50 1 31 12 13 1 32 12 37 1 33 12 38 1 34 12 50 1 35 13 14 1 36 13 39 1 37 13 40 1 38 14 15 1 39 14 41 1 40 14 42 1 41 15 16 am 42 15 43 1 43 16 17 2 44 16 18 1 45 18 44 1 46 18 45 1 47 18 46 1 48 47 48 1 49 47 49 1 50 50 51 1 51 50 52 1 @MOLECULE ZINC00391822 19 18 0 0 0 SMALL USER_CHARGES 2-aminopentanoic acid @ATOM 1 C1 -3.2586 3.7429 -2.7834 C.3 1 <0> -0.1560 2 C2 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.1348 3 C3 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1316 4 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0171 5 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1378 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4551 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6172 8 H2 -3.4165 2.8790 -3.4290 H 1 <0> 0.0584 9 H3 -4.1634 4.3504 -2.7615 H 1 <0> 0.0608 10 H4 -2.4307 4.3381 -3.1687 H 1 <0> 0.0636 11 H5 -3.7570 2.6725 -0.9815 H 1 <0> 0.0529 12 H6 -2.7712 4.1316 -0.7213 H 1 <0> 0.0754 13 H7 -0.8311 3.0102 -1.7829 H 1 <0> 0.1116 14 H8 -1.8169 1.5511 -2.0432 H 1 <0> 0.0828 15 H9 -2.4751 0.2339 -0.1075 H 1 <0> 0.4342 16 H10 -2.2286 0.7636 1.4495 H 1 <0> 0.4330 17 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7024 18 N1 -2.4100 1.0558 0.4907 N.4 1 <0> -0.6263 19 H11 -3.3009 1.5651 0.4585 H 1 <0> 0.4199 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 2 15 6 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC40164465 117 116 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0440 0.0023 -2.0086 C.3 1 <0> -0.1543 2 C2 1.9180 -1.5187 -1.9021 C.3 1 <0> -0.1261 3 C3 0.4395 -1.9033 -1.8179 C.3 1 <0> -0.1213 4 C4 0.3135 -3.4244 -1.7114 C.3 1 <0> -0.1212 5 C5 -1.1650 -3.8090 -1.6272 C.3 1 <0> -0.1207 6 C6 -1.2910 -5.3301 -1.5207 C.3 1 <0> -0.1206 7 C7 -2.7695 -5.7147 -1.4365 C.3 1 <0> -0.1205 8 C8 -2.8955 -7.2358 -1.3300 C.3 1 <0> -0.1206 9 C9 -4.3739 -7.6204 -1.2458 C.3 1 <0> -0.1205 10 C10 -4.5000 -9.1415 -1.1393 C.3 1 <0> -0.1207 11 C11 -5.9784 -9.5261 -1.0551 C.3 1 <0> -0.1204 12 C12 -6.1045 -11.0472 -0.9486 C.3 1 <0> -0.1207 13 C13 -7.5829 -11.4318 -0.8644 C.3 1 <0> -0.1203 14 C14 -7.7090 -12.9528 -0.7579 C.3 1 <0> -0.1210 15 C15 -9.1874 -13.3374 -0.6737 C.3 1 <0> -0.1199 16 C16 -9.3134 -14.8585 -0.5672 C.3 1 <0> -0.1204 17 C17 -10.7919 -15.2431 -0.4829 C.3 1 <0> -0.1202 18 C18 -10.9179 -16.7642 -0.3764 C.3 1 <0> -0.1042 19 C19 -12.3964 -17.1488 -0.2922 C.3 1 <0> -0.1407 20 C20 -12.5205 -18.6470 -0.1873 C.2 1 <0> 0.5144 21 O1 -11.5246 -19.3390 -0.1806 O.2 1 <0> -0.5404 22 N1 -13.7384 -19.2179 -0.1010 N.am 1 <0> -0.7168 23 C21 -13.8590 -20.6744 0.0010 C.3 1 <0> 0.1237 24 H1 -13.0739 -21.1462 -0.5898 H 1 <0> 0.1012 25 C22 -13.7191 -21.0965 1.4649 C.3 1 <0> 0.0667 26 O2 -14.8071 -20.5611 2.2211 O.3 1 <0> -0.5689 27 C23 -15.2270 -21.1110 -0.5272 C.3 1 <0> 0.1385 28 H2 -16.0121 -20.6273 0.0539 H 1 <0> 0.1188 29 C24 -15.3566 -20.7138 -1.9751 C.2 1 <0> -0.2066 30 C25 -15.6503 -21.6163 -2.8781 C.2 1 <0> -0.1356 31 C26 -15.7798 -21.2191 -4.3260 C.3 1 <0> -0.0936 32 C27 -14.8458 -22.0818 -5.1771 C.3 1 <0> -0.1150 33 C28 -14.9774 -21.6786 -6.6471 C.3 1 <0> -0.1205 34 C29 -14.0433 -22.5412 -7.4981 C.3 1 <0> -0.1205 35 C30 -14.1749 -22.1380 -8.9682 C.3 1 <0> -0.1204 36 C31 -13.2408 -23.0007 -9.8192 C.3 1 <0> -0.1206 37 C32 -13.3724 -22.5975 -11.2892 C.3 1 <0> -0.1205 38 C33 -12.4384 -23.4601 -12.1403 C.3 1 <0> -0.1207 39 C34 -12.5699 -23.0569 -13.6103 C.3 1 <0> -0.1206 40 C35 -11.6359 -23.9196 -14.4613 C.3 1 <0> -0.1212 41 C36 -11.7674 -23.5163 -15.9314 C.3 1 <0> -0.1213 42 C37 -10.8334 -24.3790 -16.7824 C.3 1 <0> -0.1261 43 C38 -10.9650 -23.9758 -18.2524 C.3 1 <0> -0.1543 44 O3 -15.3525 -22.5296 -0.4093 O.3 1 <0> -0.5463 45 H3 3.0973 0.2763 -2.0686 H 1 <0> 0.0534 46 H4 1.5271 0.3479 -2.9039 H 1 <0> 0.0533 47 H5 1.5974 0.4664 -1.1293 H 1 <0> 0.0533 48 H6 2.3646 -1.9828 -2.7815 H 1 <0> 0.0602 49 H7 2.4349 -1.8643 -1.0069 H 1 <0> 0.0602 50 H8 -0.0071 -1.4393 -0.9386 H 1 <0> 0.0605 51 H9 -0.0774 -1.5577 -2.7132 H 1 <0> 0.0605 52 H10 0.7601 -3.8885 -2.5908 H 1 <0> 0.0605 53 H11 0.8304 -3.7700 -0.8162 H 1 <0> 0.0605 54 H12 -1.6116 -3.3450 -0.7478 H 1 <0> 0.0604 55 H13 -1.6818 -3.4634 -2.5225 H 1 <0> 0.0604 56 H14 -0.8444 -5.7941 -2.4001 H 1 <0> 0.0604 57 H15 -0.7741 -5.6757 -0.6255 H 1 <0> 0.0604 58 H16 -3.2161 -5.2507 -0.5571 H 1 <0> 0.0603 59 H17 -3.2863 -5.3691 -2.3318 H 1 <0> 0.0603 60 H18 -2.4489 -7.6998 -2.2094 H 1 <0> 0.0603 61 H19 -2.3786 -7.5814 -0.4348 H 1 <0> 0.0603 62 H20 -4.8206 -7.1564 -0.3664 H 1 <0> 0.0602 63 H21 -4.8908 -7.2748 -2.1410 H 1 <0> 0.0602 64 H22 -4.0533 -9.6055 -2.0187 H 1 <0> 0.0603 65 H23 -3.9831 -9.4871 -0.2440 H 1 <0> 0.0603 66 H24 -6.4251 -9.0620 -0.1757 H 1 <0> 0.0602 67 H25 -6.4953 -9.1805 -1.9503 H 1 <0> 0.0602 68 H26 -5.6578 -11.5112 -1.8280 H 1 <0> 0.0603 69 H27 -5.5876 -11.3928 -0.0533 H 1 <0> 0.0604 70 H28 -8.0296 -10.9677 0.0150 H 1 <0> 0.0602 71 H29 -8.0998 -11.0862 -1.7596 H 1 <0> 0.0602 72 H30 -7.2623 -13.4169 -1.6372 H 1 <0> 0.0606 73 H31 -7.1921 -13.2984 0.1374 H 1 <0> 0.0606 74 H32 -9.6340 -12.8734 0.2057 H 1 <0> 0.0605 75 H33 -9.7043 -12.9918 -1.5689 H 1 <0> 0.0604 76 H34 -8.8668 -15.3226 -1.4465 H 1 <0> 0.0619 77 H35 -8.7966 -15.2041 0.3281 H 1 <0> 0.0618 78 H36 -11.2385 -14.7791 0.3964 H 1 <0> 0.0621 79 H37 -11.3088 -14.8975 -1.3782 H 1 <0> 0.0619 80 H38 -10.4713 -17.2282 -1.2558 H 1 <0> 0.0692 81 H39 -10.4011 -17.1098 0.5188 H 1 <0> 0.0690 82 H40 -12.8430 -16.6848 0.5871 H 1 <0> 0.0942 83 H41 -12.9133 -16.8032 -1.1875 H 1 <0> 0.0934 84 H42 -14.5350 -18.6644 -0.1064 H 1 <0> 0.4041 85 H43 -13.7305 -22.1843 1.5321 H 1 <0> 0.0597 86 H44 -12.7782 -20.7176 1.8639 H 1 <0> 0.0514 87 H45 -14.7831 -20.7893 3.1605 H 1 <0> 0.3818 88 H46 -15.2073 -19.6852 -2.2683 H 1 <0> 0.1146 89 H47 -15.7995 -22.6450 -2.5849 H 1 <0> 0.1182 90 H48 -16.8092 -21.3670 -4.6526 H 1 <0> 0.0733 91 H49 -15.5096 -20.1694 -4.4404 H 1 <0> 0.0644 92 H50 -13.8165 -21.9339 -4.8505 H 1 <0> 0.0614 93 H51 -15.1160 -23.1316 -5.0627 H 1 <0> 0.0634 94 H52 -16.0067 -21.8265 -6.9737 H 1 <0> 0.0617 95 H53 -14.7072 -20.6288 -6.7615 H 1 <0> 0.0605 96 H54 -13.0140 -22.3933 -7.1715 H 1 <0> 0.0606 97 H55 -14.3135 -23.5910 -7.3838 H 1 <0> 0.0610 98 H56 -15.2042 -22.2859 -9.2948 H 1 <0> 0.0606 99 H57 -13.9047 -21.0882 -9.0825 H 1 <0> 0.0602 100 H58 -12.2115 -22.8528 -9.4926 H 1 <0> 0.0604 101 H59 -13.5110 -24.0505 -9.7048 H 1 <0> 0.0605 102 H60 -14.4017 -22.7454 -11.6158 H 1 <0> 0.0604 103 H61 -13.1022 -21.5477 -11.4036 H 1 <0> 0.0602 104 H62 -11.4090 -23.3122 -11.8137 H 1 <0> 0.0604 105 H63 -12.7086 -24.5099 -12.0259 H 1 <0> 0.0604 106 H64 -13.5993 -23.2048 -13.9369 H 1 <0> 0.0604 107 H65 -12.2997 -22.0071 -13.7247 H 1 <0> 0.0604 108 H66 -10.6065 -23.7717 -14.1347 H 1 <0> 0.0605 109 H67 -11.9061 -24.9693 -14.3469 H 1 <0> 0.0605 110 H68 -12.7968 -23.6642 -16.2580 H 1 <0> 0.0605 111 H69 -11.4972 -22.4666 -16.0457 H 1 <0> 0.0605 112 H70 -9.8041 -24.2311 -16.4558 H 1 <0> 0.0602 113 H71 -11.1036 -25.4288 -16.6680 H 1 <0> 0.0603 114 H72 -10.2995 -24.5904 -18.8587 H 1 <0> 0.0535 115 H73 -11.9943 -24.1237 -18.5790 H 1 <0> 0.0533 116 H74 -10.6948 -22.9260 -18.3668 H 1 <0> 0.0533 117 H75 -14.6334 -23.0240 -0.8259 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 2 48 1 7 2 49 1 8 3 4 1 9 3 50 1 10 3 51 1 11 4 5 1 12 4 52 1 13 4 53 1 14 5 6 1 15 5 54 1 16 5 55 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 1 21 7 58 1 22 7 59 1 23 8 9 1 24 8 60 1 25 8 61 1 26 9 10 1 27 9 62 1 28 9 63 1 29 10 11 1 30 10 64 1 31 10 65 1 32 11 12 1 33 11 66 1 34 11 67 1 35 12 13 1 36 12 68 1 37 12 69 1 38 13 14 1 39 13 70 1 40 13 71 1 41 14 15 1 42 14 72 1 43 14 73 1 44 15 16 1 45 15 74 1 46 15 75 1 47 16 17 1 48 16 76 1 49 16 77 1 50 17 18 1 51 17 78 1 52 17 79 1 53 18 19 1 54 18 80 1 55 18 81 1 56 19 20 1 57 19 82 1 58 19 83 1 59 20 21 2 60 20 22 am 61 22 23 1 62 22 84 1 63 23 24 1 64 23 25 1 65 23 27 1 66 25 26 1 67 25 85 1 68 25 86 1 69 26 87 1 70 27 28 1 71 27 29 1 72 27 44 1 73 29 30 2 74 29 88 1 75 30 31 1 76 30 89 1 77 31 32 1 78 31 90 1 79 31 91 1 80 32 33 1 81 32 92 1 82 32 93 1 83 33 34 1 84 33 94 1 85 33 95 1 86 34 35 1 87 34 96 1 88 34 97 1 89 35 36 1 90 35 98 1 91 35 99 1 92 36 37 1 93 36 100 1 94 36 101 1 95 37 38 1 96 37 102 1 97 37 103 1 98 38 39 1 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16 H3 1.3421 1.6076 -2.1376 H 1 <0> 0.1415 17 H4 1.3769 1.5936 2.1343 H 1 <0> 0.1306 18 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3895 19 H6 5.4391 3.4963 -1.6524 H 1 <0> 0.4074 20 H7 5.7853 2.7026 -4.3407 H 1 <0> 0.0759 21 H8 5.0388 4.3184 -4.3245 H 1 <0> 0.0760 22 O4 7.7871 4.6095 -4.5086 O.co2 1 <0> -0.7549 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 18 1 14 8 9 2 15 8 10 am 16 10 11 1 17 10 19 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 2 22 12 22 1 @MOLECULE ZINC12494493 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0931 1.5225 -0.0361 C.3 1 <0> -0.1442 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0551 3 H1 -0.9999 -0.4316 -0.0344 H 1 <0> 0.0810 4 C3 0.6854 -0.4332 1.2748 C.2 1 <0> -0.1404 5 C4 0.0115 -1.0778 2.1948 C.2 1 <0> -0.1487 6 C5 0.6947 -1.5069 3.4676 C.3 1 <0> -0.0567 7 H2 1.7389 -1.1953 3.4423 H 1 <0> 0.0699 8 C6 0.6199 -3.0295 3.5983 C.3 1 <0> -0.1467 9 C7 -0.0024 -0.8574 4.6647 C.3 1 <0> -0.0872 10 C8 0.6913 -1.2930 5.9569 C.3 1 <0> -0.1511 11 C9 0.0725 0.6652 4.5339 C.3 1 <0> -0.1467 12 C10 0.8046 -0.4917 -1.1931 C.3 1 <0> -0.0675 13 H3 1.8426 -0.1291 -1.0961 H 1 <0> 0.0657 14 C11 0.2242 0.0782 -2.5084 C.3 1 <0> -0.1204 15 C12 0.4576 -1.0561 -3.5391 C.3 1 <0> -0.1264 16 C13 0.1362 -2.3206 -2.7026 C.3 1 <0> -0.0477 17 H4 0.5525 -3.2279 -3.1616 H 1 <0> 0.0853 18 C14 0.8292 -2.0101 -1.3559 C.3 1 <0> -0.0359 19 C15 0.2896 -2.8170 -0.2061 C.3 1 <0> -0.1213 20 C16 -1.2278 -2.8688 -0.0920 C.3 1 <0> -0.1058 21 C17 -1.8322 -3.3486 -1.4136 C.3 1 <0> -0.0419 22 H5 -1.3926 -4.3251 -1.6211 H 1 <0> 0.0733 23 C18 -1.3581 -2.4335 -2.5029 C.2 1 <0> -0.0763 24 C19 -2.1920 -1.7540 -3.2672 C.2 1 <0> -0.1405 25 C20 -3.6432 -1.8729 -3.0907 C.2 1 <0> -0.1228 26 C21 -4.1564 -2.7006 -2.1967 C.2 1 <0> -0.1008 27 C22 -3.3157 -3.5613 -1.3097 C.3 1 <0> -0.0060 28 C23 -3.7932 -3.4540 0.1375 C.3 1 <0> -0.1007 29 C24 -5.3052 -3.6369 0.2419 C.3 1 <0> -0.1146 30 C25 -6.0307 -2.5841 -0.5958 C.3 1 <0> 0.1093 31 H6 -5.7290 -1.5884 -0.2715 H 1 <0> 0.0557 32 C26 -5.6672 -2.7742 -2.0722 C.3 1 <0> -0.1150 33 O1 -7.4422 -2.7324 -0.4298 O.3 1 <0> -0.5686 34 C27 -3.5543 -5.0096 -1.7492 C.3 1 <0> -0.1480 35 C28 2.3172 -2.4212 -1.5216 C.3 1 <0> -0.1492 36 H7 0.9090 1.9500 0.0003 H 1 <0> 0.0531 37 H8 -0.5873 1.8329 -0.9567 H 1 <0> 0.0577 38 H9 -0.6686 1.8722 0.8209 H 1 <0> 0.0528 39 H10 1.7306 -0.2092 1.4286 H 1 <0> 0.1037 40 H11 -1.0338 -1.3018 2.0411 H 1 <0> 0.1076 41 H12 1.1141 -3.3398 4.5190 H 1 <0> 0.0581 42 H13 -0.4243 -3.3411 3.6237 H 1 <0> 0.0549 43 H14 1.1165 -3.4922 2.7455 H 1 <0> 0.0545 44 H15 -1.0466 -1.1690 4.6900 H 1 <0> 0.0686 45 H16 0.1947 -0.8302 6.8097 H 1 <0> 0.0533 46 H17 0.6380 -2.3777 6.0500 H 1 <0> 0.0575 47 H18 1.7355 -0.9814 5.9316 H 1 <0> 0.0531 48 H19 -0.4218 0.9756 3.6133 H 1 <0> 0.0571 49 H20 -0.4242 1.1280 5.3867 H 1 <0> 0.0510 50 H21 1.1167 0.9768 4.5086 H 1 <0> 0.0516 51 H22 -0.8372 0.2736 -2.3971 H 1 <0> 0.0712 52 H23 0.7648 0.9712 -2.8033 H 1 <0> 0.0620 53 H24 -0.1932 -0.9507 -4.3962 H 1 <0> 0.0715 54 H25 1.5015 -1.0565 -3.8592 H 1 <0> 0.0665 55 H26 0.6507 -3.8544 -0.3225 H 1 <0> 0.0488 56 H27 0.7133 -2.4573 0.7355 H 1 <0> 0.0893 57 H28 -1.4922 -3.5857 0.6990 H 1 <0> 0.0629 58 H29 -1.6475 -1.9051 0.1767 H 1 <0> 0.0702 59 H30 -1.8257 -1.0964 -4.0403 H 1 <0> 0.1175 60 H31 -4.3025 -1.2744 -3.7023 H 1 <0> 0.1110 61 H32 -3.2979 -4.2207 0.7400 H 1 <0> 0.0742 62 H33 -3.5256 -2.4704 0.5349 H 1 <0> 0.0664 63 H34 -5.5976 -4.6321 -0.0832 H 1 <0> 0.0724 64 H35 -5.6041 -3.5165 1.2899 H 1 <0> 0.0683 65 H36 -6.1227 -1.9798 -2.6659 H 1 <0> 0.0700 66 H37 -6.0273 -3.7403 -2.4215 H 1 <0> 0.0813 67 H38 -7.9667 -2.0954 -0.9340 H 1 <0> 0.3784 68 H39 -3.0085 -5.6841 -1.0893 H 1 <0> 0.0578 69 H40 -4.6197 -5.2342 -1.6977 H 1 <0> 0.0582 70 H41 -3.2043 -5.1410 -2.7731 H 1 <0> 0.0544 71 H42 2.8785 -2.1183 -0.6376 H 1 <0> 0.0534 72 H43 2.3843 -3.5025 -1.6416 H 1 <0> 0.0515 73 H44 2.7336 -1.9314 -2.4018 H 1 <0> 0.0544 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 44 1 21 10 45 1 22 10 46 1 23 10 47 1 24 11 48 1 25 11 49 1 26 11 50 1 27 12 13 1 28 12 18 1 29 12 14 1 30 14 15 1 31 14 51 1 32 14 52 1 33 15 16 1 34 15 53 1 35 15 54 1 36 16 17 1 37 16 23 1 38 16 18 1 39 18 19 1 40 18 35 1 41 19 20 1 42 19 55 1 43 19 56 1 44 20 21 1 45 20 57 1 46 20 58 1 47 21 22 1 48 21 27 1 49 21 23 1 50 23 24 2 51 24 25 1 52 24 59 1 53 25 26 2 54 25 60 1 55 26 32 1 56 26 27 1 57 27 28 1 58 27 34 1 59 28 29 1 60 28 61 1 61 28 62 1 62 29 30 1 63 29 63 1 64 29 64 1 65 30 31 1 66 30 32 1 67 30 33 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @MOLECULE ZINC40164313 68 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2212 1.5072 0.1531 C.3 1 <0> -0.1488 2 C2 0.0016 0.0010 0.0027 C.3 1 <0> -0.0899 3 H1 0.5215 -0.1976 -0.9345 H 1 <0> 0.0682 4 C3 -1.3498 -0.7165 -0.0018 C.3 1 <0> -0.0874 5 C4 -2.1447 -0.2991 -1.2407 C.3 1 <0> -0.1819 6 C5 -3.4757 -1.0058 -1.2451 C.2 1 <0> 0.4870 7 O1 -3.7620 -1.7722 -0.3411 O.co2 1 <0> -0.6997 8 O2 -4.2663 -0.8111 -2.1526 O.co2 1 <0> -0.7122 9 C6 0.8459 -0.5090 1.1723 C.3 1 <0> -0.0653 10 H2 0.3732 -0.2502 2.1197 H 1 <0> 0.0737 11 C7 1.0357 -2.0430 1.0685 C.3 1 <0> -0.1249 12 C8 2.5681 -2.2933 1.0317 C.3 1 <0> -0.0994 13 C9 3.1358 -1.0444 1.7148 C.3 1 <0> -0.0707 14 H3 2.9879 -1.1011 2.7932 H 1 <0> 0.0778 15 C10 2.2516 0.0786 1.1050 C.3 1 <0> -0.0485 16 C11 2.4977 1.3405 1.9084 C.3 1 <0> 0.1159 17 H4 1.8441 2.1382 1.5555 H 1 <0> 0.0603 18 C12 3.9687 1.7373 1.6975 C.3 1 <0> -0.1485 19 C13 4.9116 0.6122 2.1096 C.3 1 <0> -0.0647 20 H5 4.8124 0.4442 3.1820 H 1 <0> 0.0785 21 C14 4.5826 -0.7160 1.3974 C.3 1 <0> -0.0672 22 H6 4.7037 -0.5876 0.3217 H 1 <0> 0.0852 23 C15 5.5046 -1.8218 1.9133 C.3 1 <0> 0.1124 24 H7 5.3624 -1.9417 2.9873 H 1 <0> 0.0533 25 C16 6.9603 -1.4452 1.6304 C.3 1 <0> -0.1479 26 C17 7.2959 -0.1317 2.3400 C.3 1 <0> -0.0706 27 H8 8.3338 0.1349 2.1405 H 1 <0> 0.0705 28 C18 6.3582 1.0021 1.8026 C.3 1 <0> -0.0517 29 C19 6.6940 2.3138 2.5159 C.3 1 <0> -0.1077 30 C20 6.5085 2.1339 4.0240 C.3 1 <0> -0.1537 31 C21 7.4413 1.0292 4.5246 C.3 1 <0> 0.1072 32 H9 8.4752 1.3053 4.3178 H 1 <0> 0.0524 33 C22 7.0925 -0.3015 3.8471 C.3 1 <0> -0.1116 34 O3 7.2661 0.8597 5.9327 O.3 1 <0> -0.5696 35 C23 6.5311 1.1775 0.2925 C.3 1 <0> -0.1476 36 O4 5.1928 -3.0493 1.2515 O.3 1 <0> -0.5562 37 O5 2.2540 1.0899 3.2940 O.3 1 <0> -0.5552 38 C24 2.6458 0.3108 -0.3550 C.3 1 <0> -0.1513 39 H10 0.7426 2.0125 0.2155 H 1 <0> 0.0494 40 H11 -0.7722 1.8809 -0.7099 H 1 <0> 0.0540 41 H12 -0.7925 1.7011 1.0609 H 1 <0> 0.0500 42 H13 -1.1888 -1.7944 -0.0195 H 1 <0> 0.0608 43 H14 -1.9072 -0.4470 0.8953 H 1 <0> 0.0546 44 H15 -2.3056 0.7788 -1.2230 H 1 <0> 0.0546 45 H16 -1.5873 -0.5686 -2.1378 H 1 <0> 0.0513 46 H17 0.5972 -2.5338 1.9374 H 1 <0> 0.0582 47 H18 0.5736 -2.4162 0.1546 H 1 <0> 0.0680 48 H19 2.8259 -3.1911 1.5935 H 1 <0> 0.0628 49 H20 2.9226 -2.3654 0.0035 H 1 <0> 0.0624 50 H21 4.1282 1.9688 0.6444 H 1 <0> 0.0770 51 H22 4.1882 2.6231 2.2936 H 1 <0> 0.0625 52 H23 7.6173 -2.2341 1.9968 H 1 <0> 0.0619 53 H24 7.1021 -1.3244 0.5565 H 1 <0> 0.0746 54 H25 7.7283 2.5870 2.3068 H 1 <0> 0.0608 55 H26 6.0304 3.1017 2.1594 H 1 <0> 0.0695 56 H27 6.7456 3.0680 4.5332 H 1 <0> 0.0611 57 H28 5.4747 1.8587 4.2326 H 1 <0> 0.0774 58 H29 6.0547 -0.5693 4.0456 H 1 <0> 0.0805 59 H30 7.7479 -1.0907 4.2154 H 1 <0> 0.0676 60 H31 7.4590 1.6528 6.4512 H 1 <0> 0.3740 61 H32 5.8612 1.9612 -0.0613 H 1 <0> 0.0595 62 H33 7.5623 1.4554 0.0747 H 1 <0> 0.0517 63 H34 6.2929 0.2410 -0.2117 H 1 <0> 0.0639 64 H35 5.7400 -3.7963 1.5301 H 1 <0> 0.3702 65 H36 2.3940 1.8590 3.8633 H 1 <0> 0.3686 66 H37 2.0126 1.0878 -0.7831 H 1 <0> 0.0622 67 H38 3.6887 0.6238 -0.4044 H 1 <0> 0.0566 68 H39 2.5169 -0.6139 -0.9176 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 46 1 21 11 47 1 22 12 13 1 23 12 48 1 24 12 49 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 38 1 30 16 17 1 31 16 18 1 32 16 37 1 33 18 19 1 34 18 50 1 35 18 51 1 36 19 20 1 37 19 28 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 25 1 43 23 36 1 44 25 26 1 45 25 52 1 46 25 53 1 47 26 27 1 48 26 33 1 49 26 28 1 50 28 29 1 51 28 35 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 30 56 1 57 30 57 1 58 31 32 1 59 31 33 1 60 31 34 1 61 33 58 1 62 33 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @MOLECULE ZINC08952459 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0762 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0542 3 H1 0.5973 -0.3619 -0.8381 H 1 <0> 0.0957 4 C3 -1.4361 -0.5470 -0.1058 C.3 1 <0> 0.0459 5 H2 -2.1545 0.2727 -0.1029 H 1 <0> 0.0882 6 C4 -1.6072 -1.4219 1.1599 C.3 1 <0> 0.0770 7 H3 -2.1127 -0.8675 1.9506 H 1 <0> 0.0982 8 C5 -0.1370 -1.7226 1.5480 C.3 1 <0> 0.3252 9 H4 0.2573 -2.5446 0.9506 H 1 <0> 0.1317 10 O1 0.5550 -0.4922 1.2358 O.3 1 <0> -0.3418 11 N1 -0.0330 -2.0291 2.9768 N.am 1 <0> -0.4980 12 C6 0.3485 -3.2420 3.5127 C.2 1 <0> 0.3969 13 C7 0.3134 -3.1035 4.8948 C.2 1 <0> -0.1459 14 C8 0.6596 -4.1997 5.6979 C.2 1 <0> 0.5821 15 O2 0.6392 -4.1129 6.9153 O.2 1 <0> -0.5265 16 N2 1.0160 -5.3546 5.0932 N.am 1 <0> -0.6455 17 H5 1.2592 -6.1262 5.6284 H 1 <0> 0.4241 18 C9 1.0338 -5.4372 3.7342 C.2 1 <0> 0.6593 19 N3 0.7102 -4.4128 2.9753 N.2 1 <0> -0.5713 20 N4 1.3987 -6.6193 3.1413 N.pl3 1 <0> -0.8120 21 N5 -0.0935 -1.7941 5.1627 N.am 1 <0> -0.6014 22 H6 -0.2110 -1.4012 6.0418 H 1 <0> 0.4401 23 C10 -0.2884 -1.1721 3.9831 C.2 1 <0> 0.6831 24 O3 -0.6431 -0.0157 3.8485 O.2 1 <0> -0.5373 25 O4 -2.3116 -2.6273 0.8551 O.3 1 <0> -0.5322 26 O5 -1.5852 -1.3371 -1.2871 O.3 1 <0> -0.5397 27 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5632 28 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0629 29 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0625 30 H9 1.6397 -7.3826 3.6892 H 1 <0> 0.4197 31 H10 1.4157 -6.6918 2.1742 H 1 <0> 0.4327 32 H11 -3.2080 -2.4854 0.5214 H 1 <0> 0.3891 33 H12 -1.4314 -0.8499 -2.1081 H 1 <0> 0.3861 34 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3842 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 26 1 11 6 7 1 12 6 8 1 13 6 25 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 23 am 18 11 12 1 19 12 19 1 20 12 13 2 21 13 14 1 22 13 21 1 23 14 15 2 24 14 16 am 25 16 17 1 26 16 18 1 27 18 19 2 28 18 20 1 29 20 30 1 30 20 31 1 31 21 22 1 32 21 23 am 33 23 24 2 34 25 32 1 35 26 33 1 36 27 34 1 @MOLECULE ZINC01529403 39 38 0 0 0 SMALL USER_CHARGES 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecan-1-ol @ATOM 1 H1 6.8293 14.2276 -0.8768 H 1 <0> 0.0533 2 C1 7.3830 13.9086 0.0063 C.3 1 <0> -0.1543 3 H2 6.8463 14.2180 0.9031 H 1 <0> 0.0533 4 H3 8.3726 14.3654 -0.0007 H 1 <0> 0.0535 5 C2 7.5244 12.3852 -0.0033 C.3 1 <0> -0.1261 6 H4 8.0781 12.0662 0.8798 H 1 <0> 0.0602 7 H5 8.0612 12.0757 -0.9001 H 1 <0> 0.0602 8 C3 6.1354 11.7439 0.0065 C.3 1 <0> -0.1214 9 H6 5.5817 12.0629 -0.8765 H 1 <0> 0.0606 10 H7 5.5986 12.0534 0.9034 H 1 <0> 0.0606 11 C4 6.2768 10.2205 -0.0030 C.3 1 <0> -0.1211 12 H8 6.8305 9.9015 0.8800 H 1 <0> 0.0605 13 H9 6.8135 9.9110 -0.8998 H 1 <0> 0.0605 14 C5 4.8877 9.5792 0.0068 C.3 1 <0> -0.1209 15 H10 4.3340 9.8982 -0.8762 H 1 <0> 0.0606 16 H11 4.3510 9.8887 0.9037 H 1 <0> 0.0605 17 C6 5.0292 8.0558 -0.0027 C.3 1 <0> -0.1205 18 H12 5.5829 7.7368 0.8803 H 1 <0> 0.0605 19 H13 5.5659 7.7464 -0.8995 H 1 <0> 0.0605 20 C7 3.6401 7.4145 0.0071 C.3 1 <0> -0.1209 21 H14 3.0864 7.7336 -0.8759 H 1 <0> 0.0609 22 H15 3.1034 7.7240 0.9039 H 1 <0> 0.0609 23 C8 3.7816 5.8911 -0.0024 C.3 1 <0> -0.1204 24 H16 4.3353 5.5721 0.8806 H 1 <0> 0.0611 25 H17 4.3183 5.5817 -0.8992 H 1 <0> 0.0611 26 C9 2.3925 5.2499 0.0074 C.3 1 <0> -0.1197 27 H18 1.8388 5.5689 -0.8756 H 1 <0> 0.0626 28 H19 1.8558 5.5593 0.9042 H 1 <0> 0.0626 29 C10 2.5340 3.7264 -0.0021 C.3 1 <0> -0.1178 30 H20 3.0877 3.4074 0.8809 H 1 <0> 0.0633 31 H21 3.0707 3.4170 -0.8989 H 1 <0> 0.0633 32 C11 1.1449 3.0852 0.0077 C.3 1 <0> -0.1221 33 H22 0.5912 3.4042 -0.8753 H 1 <0> 0.0690 34 H23 0.6082 3.3946 0.9045 H 1 <0> 0.0690 35 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0735 36 H24 1.8401 1.2428 0.8812 H 1 <0> 0.0448 37 H25 1.8231 1.2523 -0.8987 H 1 <0> 0.0448 38 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5769 39 H26 0.0021 -0.0041 0.0020 H 1 <0> 0.3805 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 14 15 1 15 14 16 1 16 14 17 1 17 17 18 1 18 17 19 1 19 17 20 1 20 20 21 1 21 20 22 1 22 20 23 1 23 23 24 1 24 23 25 1 25 23 26 1 26 26 27 1 27 26 28 1 28 26 29 1 29 29 30 1 30 29 31 1 31 29 32 1 32 32 33 1 33 32 34 1 34 32 35 1 35 35 36 1 36 35 37 1 37 35 38 1 38 38 39 1 @MOLECULE ZINC02047226 16 16 0 0 0 SMALL USER_CHARGES 6-amino-1-methyl-pyrimidin-2-one @ATOM 1 C1 -2.4472 1.0982 0.0197 C.3 1 <0> 0.0461 2 N1 -1.1961 1.8604 0.0179 N.am 1 <0> -0.5392 3 C2 -1.2275 3.2254 0.0311 C.2 1 <0> 0.4908 4 C3 -0.0278 3.9219 0.0234 C.2 1 <0> -0.3818 5 C4 1.1612 3.2068 0.0082 C.2 1 <0> 0.2678 6 N2 1.1367 1.8850 0.0013 N.2 1 <0> -0.5866 7 C5 -0.0145 1.2156 0.0087 C.2 1 <0> 0.6424 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5375 9 N3 -2.4232 3.8956 0.0466 N.pl3 1 <0> -0.8332 10 H1 -2.2228 0.0315 0.0128 H 1 <0> 0.1136 11 H2 -3.0205 1.3431 0.9138 H 1 <0> 0.0786 12 H3 -3.0291 1.3528 -0.8661 H 1 <0> 0.0789 13 H4 -0.0194 5.0018 0.0295 H 1 <0> 0.1529 14 H5 2.1061 3.7298 0.0023 H 1 <0> 0.1722 15 H6 -2.4355 4.8656 0.0523 H 1 <0> 0.4263 16 H7 -3.2570 3.4000 0.0519 H 1 <0> 0.4087 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 7 am 6 2 3 1 7 3 4 2 8 3 9 1 9 4 5 1 10 4 13 1 11 5 6 2 12 5 14 1 13 6 7 1 14 7 8 2 15 9 15 1 16 9 16 1 @MOLECULE ZINC06021033 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1848 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0327 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1424 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1004 5 C4 0.8700 -2.0108 1.1719 C.ar 1 <0> -0.1297 6 C5 -0.1174 -2.8145 1.7105 C.ar 1 <0> -0.1427 7 C6 -0.0001 -4.1904 1.6467 C.ar 1 <0> -0.1078 8 C7 1.1044 -4.7626 1.0438 C.ar 1 <0> -0.1042 9 C8 2.0914 -3.9590 0.5043 C.ar 1 <0> -0.1052 10 C9 1.9720 -2.5831 0.5644 C.ar 1 <0> -0.1058 11 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6383 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1079 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0845 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0833 15 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1203 16 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.0980 17 H7 -0.9803 -2.3674 2.1815 H 1 <0> 0.1214 18 H8 -0.7712 -4.8182 2.0681 H 1 <0> 0.1318 19 H9 1.1964 -5.8375 0.9945 H 1 <0> 0.1325 20 H10 2.9545 -4.4061 0.0336 H 1 <0> 0.1329 21 H11 2.7413 -1.9552 0.1397 H 1 <0> 0.1297 22 H12 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4362 23 H13 -1.3624 -1.5214 0.0069 H 1 <0> 0.4335 24 H14 -1.8484 -0.1871 0.8426 H 1 <0> 0.4319 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 15 1 10 4 16 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 17 1 15 7 8 ar 16 7 18 1 17 8 9 ar 18 8 19 1 19 9 10 ar 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE ZINC01736714 16 15 0 0 0 SMALL USER_CHARGES (E)-hex-3-enedioic acid @ATOM 1 C1 -1.3309 2.0415 0.0195 C.3 1 <0> -0.1271 2 C2 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1402 3 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1405 4 C4 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.1271 5 C5 1.3689 -1.7024 1.1438 C.2 1 <0> 0.4646 6 O1 0.4337 -1.7829 1.9046 O.co2 1 <0> -0.6324 7 C6 -1.3659 2.9916 1.1887 C.2 1 <0> 0.4646 8 O2 -0.4199 3.0639 1.9369 O.co2 1 <0> -0.6324 9 H1 -1.4404 2.6029 -0.9084 H 1 <0> 0.0647 10 H2 -2.1473 1.3249 0.1090 H 1 <0> 0.0651 11 H3 0.9122 1.8585 0.0033 H 1 <0> 0.0972 12 H4 -0.9258 -0.5567 0.0079 H 1 <0> 0.0973 13 H5 1.4134 -1.2911 -0.9498 H 1 <0> 0.0647 14 H6 2.1349 -0.0241 0.0711 H 1 <0> 0.0651 15 O3 2.4538 -2.4705 1.3302 O.co2 1 <0> -0.7918 16 O4 -2.4480 3.7575 1.3989 O.co2 1 <0> -0.7919 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 12 1 9 4 5 1 10 4 13 1 11 4 14 1 12 5 6 2 13 5 15 1 14 7 8 2 15 7 16 1 @MOLECULE ZINC01845978 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1153 2 N1 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.5003 3 C2 -0.9372 2.9084 -1.5178 C.2 1 <0> -0.2314 4 C3 -1.6444 2.9146 -2.7132 C.2 1 <0> 0.4074 5 N2 -1.9875 4.0823 -3.2712 N.2 1 <0> -0.6133 6 C4 -1.6668 5.2236 -2.7074 C.2 1 <0> 0.6294 7 O1 -2.0331 6.3773 -3.3049 O.3 1 <0> -0.6618 8 N3 -0.9759 5.2748 -1.5375 N.am 1 <0> -0.6566 9 H1 -0.7534 6.1330 -1.1440 H 1 <0> 0.4080 10 C5 -0.5983 4.1325 -0.9217 C.2 1 <0> 0.5774 11 O2 0.0223 4.1651 0.1289 O.2 1 <0> -0.5840 12 N4 -1.8411 1.5969 -3.0714 N.am 1 <0> -0.6212 13 C6 -1.2752 0.8061 -2.1403 C.2 1 <0> 0.6731 14 O3 -1.2674 -0.4107 -2.1621 O.2 1 <0> -0.5851 15 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0806 16 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0665 17 H4 -0.5229 1.4373 0.9048 H 1 <0> 0.0665 18 H5 -2.3070 1.2908 -3.8652 H 1 <0> 0.4296 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 13 am 6 2 3 1 7 3 4 2 8 3 10 1 9 4 12 1 10 4 5 1 11 5 6 2 12 6 8 1 13 6 7 1 14 8 10 am 15 8 9 1 16 10 11 2 17 12 13 am 18 12 18 1 19 13 14 2 @MOLECULE ZINC08219876 73 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2052 1.4982 0.1222 C.3 1 <0> -0.1548 2 C2 0.0008 -0.0133 0.0018 C.3 1 <0> -0.0846 3 H1 -1.0656 -0.2383 0.0192 H 1 <0> 0.0754 4 C3 0.6894 -0.7160 1.1736 C.3 1 <0> -0.1175 5 C4 0.0032 -0.3176 2.4817 C.3 1 <0> -0.1216 6 C5 0.6918 -1.0203 3.6534 C.3 1 <0> -0.1151 7 C6 0.0055 -0.6219 4.9616 C.3 1 <0> -0.0982 8 C7 0.6117 -1.4185 6.1187 C.3 1 <0> -0.1490 9 C8 0.2101 0.8739 5.2099 C.3 1 <0> -0.1492 10 C9 0.6045 -0.5064 -1.3147 C.3 1 <0> -0.0724 11 H2 1.6550 -0.2225 -1.3775 H 1 <0> 0.0688 12 C10 0.4563 -2.0440 -1.4305 C.3 1 <0> -0.1204 13 C11 -0.3345 -2.3103 -2.7404 C.3 1 <0> -0.1165 14 C12 -0.0564 -1.0524 -3.5705 C.3 1 <0> -0.0829 15 H3 0.9532 -1.0842 -3.9801 H 1 <0> 0.0710 16 C13 -0.1693 0.0659 -2.4981 C.3 1 <0> -0.0547 17 C14 0.3845 1.3358 -3.1159 C.3 1 <0> -0.1065 18 C15 -0.5453 1.7164 -4.2785 C.3 1 <0> -0.1196 19 C16 -0.6557 0.5932 -5.3058 C.3 1 <0> -0.0671 20 H4 0.3219 0.4517 -5.7668 H 1 <0> 0.0612 21 C17 -1.0608 -0.7497 -4.6679 C.3 1 <0> -0.0684 22 H5 -2.0643 -0.6727 -4.2496 H 1 <0> 0.0804 23 C18 -0.9950 -1.8443 -5.7388 C.3 1 <0> -0.0818 24 C19 -1.8632 -1.4532 -6.8990 C.2 1 <0> -0.1611 25 C20 -2.1362 -0.2162 -7.1944 C.2 1 <0> -0.1046 26 C21 -1.6444 0.9858 -6.3910 C.3 1 <0> -0.0102 27 C22 -0.9979 1.9889 -7.3506 C.3 1 <0> -0.1076 28 C23 -1.9995 2.3622 -8.4453 C.3 1 <0> -0.1205 29 C24 -2.3551 1.1202 -9.2644 C.3 1 <0> -0.1167 30 C25 -3.0207 0.0577 -8.3993 C.3 1 <0> -0.0870 31 C26 -2.8321 1.6835 -5.7252 C.3 1 <0> -0.1470 32 C27 -1.6357 0.2673 -2.1111 C.3 1 <0> -0.1506 33 H6 1.2717 1.7178 0.1713 H 1 <0> 0.0512 34 H7 -0.2282 1.9937 -0.7466 H 1 <0> 0.0627 35 H8 -0.2823 1.8598 1.0275 H 1 <0> 0.0525 36 H9 0.6202 -1.7957 1.0411 H 1 <0> 0.0629 37 H10 1.7380 -0.4207 1.2088 H 1 <0> 0.0582 38 H11 0.0723 0.7621 2.6141 H 1 <0> 0.0655 39 H12 -1.0455 -0.6129 2.4465 H 1 <0> 0.0581 40 H13 0.6226 -2.1000 3.5210 H 1 <0> 0.0594 41 H14 1.7404 -0.7250 3.6887 H 1 <0> 0.0600 42 H15 -1.0609 -0.8362 4.8923 H 1 <0> 0.0675 43 H16 1.6782 -1.2042 6.1879 H 1 <0> 0.0535 44 H17 0.1229 -1.1347 7.0506 H 1 <0> 0.0533 45 H18 0.4660 -2.4842 5.9418 H 1 <0> 0.0532 46 H19 1.2766 1.0882 5.2791 H 1 <0> 0.0531 47 H20 -0.2217 1.4414 4.3855 H 1 <0> 0.0561 48 H21 -0.2788 1.1577 6.1418 H 1 <0> 0.0519 49 H22 1.4394 -2.5115 -1.4853 H 1 <0> 0.0599 50 H23 -0.0958 -2.4321 -0.5746 H 1 <0> 0.0659 51 H24 0.0451 -3.1980 -3.2464 H 1 <0> 0.0614 52 H25 -1.4003 -2.4087 -2.5343 H 1 <0> 0.0659 53 H26 0.3978 2.1344 -2.3742 H 1 <0> 0.0671 54 H27 1.3928 1.1580 -3.4896 H 1 <0> 0.0600 55 H28 -1.5373 1.9350 -3.8831 H 1 <0> 0.0738 56 H29 -0.1550 2.6086 -4.7681 H 1 <0> 0.0588 57 H30 0.0345 -1.9609 -6.0774 H 1 <0> 0.0699 58 H31 -1.3500 -2.7857 -5.3195 H 1 <0> 0.0689 59 H32 -2.2800 -2.2346 -7.5171 H 1 <0> 0.1022 60 H33 -0.7099 2.8848 -6.8005 H 1 <0> 0.0644 61 H34 -0.1139 1.5406 -7.8041 H 1 <0> 0.0602 62 H35 -2.9028 2.7658 -7.9880 H 1 <0> 0.0660 63 H36 -1.5581 3.1140 -9.0996 H 1 <0> 0.0619 64 H37 -3.0170 1.4022 -10.0832 H 1 <0> 0.0624 65 H38 -1.4443 0.6787 -9.6690 H 1 <0> 0.0573 66 H39 -3.1818 -0.8666 -8.9542 H 1 <0> 0.0694 67 H40 -3.9783 0.4594 -8.0681 H 1 <0> 0.0657 68 H41 -2.4830 2.5710 -5.1975 H 1 <0> 0.0633 69 H42 -3.5558 1.9747 -6.4865 H 1 <0> 0.0560 70 H43 -3.3038 1.0019 -5.0173 H 1 <0> 0.0534 71 H44 -1.7075 1.0469 -1.3526 H 1 <0> 0.0593 72 H45 -2.2065 0.5631 -2.9913 H 1 <0> 0.0614 73 H46 -2.0379 -0.6645 -1.7135 H 1 <0> 0.0545 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 38 1 13 5 39 1 14 6 7 1 15 6 40 1 16 6 41 1 17 7 8 1 18 7 9 1 19 7 42 1 20 8 43 1 21 8 44 1 22 8 45 1 23 9 46 1 24 9 47 1 25 9 48 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 49 1 31 12 50 1 32 13 14 1 33 13 51 1 34 13 52 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 32 1 40 17 18 1 41 17 53 1 42 17 54 1 43 18 19 1 44 18 55 1 45 18 56 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 57 1 53 23 58 1 54 24 25 2 55 24 59 1 56 25 30 1 57 25 26 1 58 26 27 1 59 26 31 1 60 27 28 1 61 27 60 1 62 27 61 1 63 28 29 1 64 28 62 1 65 28 63 1 66 29 30 1 67 29 64 1 68 29 65 1 69 30 66 1 70 30 67 1 71 31 68 1 72 31 69 1 73 31 70 1 74 32 71 1 75 32 72 1 76 32 73 1 @MOLECULE ZINC08552145 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0827 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1213 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0544 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1162 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0165 7 H3 -1.0210 -2.3360 -0.9705 H 1 <0> 0.1383 8 C5 -2.8271 -2.5806 0.1397 C.2 1 <0> 0.3169 9 O1 -3.1015 -3.3561 1.0238 O.2 1 <0> -0.4425 10 O2 -0.6022 -2.6228 1.0323 O.3 1 <0> -0.5319 11 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5476 12 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5407 13 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5651 14 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0566 15 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0558 16 H6 -3.5903 -2.2613 -0.5547 H 1 <0> 0.1089 17 H7 -0.8988 -2.4162 1.9292 H 1 <0> 0.3813 18 H8 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3801 19 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3684 20 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3827 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 16 1 16 10 17 1 17 11 18 1 18 12 19 1 19 13 20 1 @MOLECULE ZINC04096131 22 22 0 0 0 SMALL USER_CHARGES [4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphosphonic acid @ATOM 1 C1 1.4269 1.6468 -0.0027 C.3 1 <0> -0.1858 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0776 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0704 4 C3 -0.6107 1.6118 1.3317 C.3 1 <0> 0.0803 5 H2 -1.1613 2.5364 1.1584 H 1 <0> 0.0812 6 O1 0.5316 1.8583 2.1804 O.3 1 <0> -0.3605 7 C4 1.5284 2.4454 1.3158 C.3 1 <0> 0.3087 8 H3 1.3078 3.4982 1.1397 H 1 <0> 0.0603 9 O2 2.8302 2.2996 1.8867 O.3 1 <0> -0.7329 10 P1 3.5269 3.4403 2.7842 P.3 1 <0> 2.1211 11 O3 2.6326 3.7989 3.9076 O.2 1 <0> -1.1531 12 C5 -1.5234 0.5568 1.9602 C.3 1 <0> 0.0909 13 O4 -2.1559 1.1036 3.1190 O.3 1 <0> -0.5575 14 O5 -0.7516 1.5814 -1.1102 O.3 1 <0> -0.5620 15 H4 2.1534 0.8343 -0.0140 H 1 <0> 0.0901 16 H5 1.5750 2.3022 -0.8610 H 1 <0> 0.0860 17 H6 -2.2834 0.2575 1.2385 H 1 <0> 0.0548 18 H7 -0.9310 -0.3125 2.2456 H 1 <0> 0.0536 19 H8 -2.7507 0.4885 3.5696 H 1 <0> 0.3706 20 H9 -0.3995 1.3058 -1.9676 H 1 <0> 0.3764 21 O6 4.9232 2.8880 3.3651 O.3 1 <0> -1.1747 22 O7 3.8001 4.7433 1.8788 O.3 1 <0> -1.1955 @BOND 1 1 7 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 7 1 12 7 8 1 13 7 9 1 14 9 10 1 15 10 11 2 16 10 21 1 17 10 22 1 18 12 13 1 19 12 17 1 20 12 18 1 21 13 19 1 22 14 20 1 @MOLECULE ZINC01842580 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0846 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2629 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1764 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5307 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7037 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5377 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6564 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4333 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5528 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5070 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3102 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1138 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1952 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0816 15 H3 -4.3288 -4.8293 -1.0057 H 1 <0> 0.0889 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0917 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.0994 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3591 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.0891 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.5724 21 O5 -4.4295 -3.7527 -2.7802 O.3 1 <0> -0.5535 22 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0808 23 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0709 24 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0718 25 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1856 26 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0955 27 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1097 28 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0594 29 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0715 30 H13 -6.7228 -0.2498 -1.1345 H 1 <0> 0.3843 31 H14 -4.0427 -4.4207 -3.3627 H 1 <0> 0.3890 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 26 1 21 13 27 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC03875543 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4184 1.5526 -0.4909 C.3 1 <0> -0.2022 2 C2 -0.2408 0.0697 -0.2899 C.2 1 <0> 0.3353 3 O1 0.8685 -0.3985 -0.1972 O.2 1 <0> -0.4678 4 C3 -1.4475 -0.8290 -0.2046 C.3 1 <0> -0.1425 5 C4 -0.9927 -2.2755 -0.0007 C.3 1 <0> 0.0738 6 H1 -0.2604 -2.5372 -0.7644 H 1 <0> 0.0617 7 C5 -0.3686 -2.4183 1.3636 C.ar 1 <0> -0.0358 8 C6 -1.0888 -2.0750 2.4924 C.ar 1 <0> -0.1146 9 C7 -0.5163 -2.2060 3.7438 C.ar 1 <0> -0.1336 10 C8 0.7762 -2.6807 3.8664 C.ar 1 <0> -0.1426 11 C9 1.4960 -3.0248 2.7376 C.ar 1 <0> -0.1318 12 C10 0.9221 -2.8979 1.4864 C.ar 1 <0> -0.0920 13 C11 -2.1813 -3.1957 -0.1081 C.2 1 <0> -0.4613 14 C12 -3.4491 -2.6967 0.0107 C.2 1 <0> 0.3442 15 C13 -4.5750 -3.6369 -0.1018 C.ar 1 <0> -0.1693 16 C14 -5.8954 -3.1961 0.0090 C.ar 1 <0> -0.0409 17 C15 -6.9268 -4.1019 -0.1016 C.ar 1 <0> -0.1686 18 C16 -6.6586 -5.4451 -0.3218 C.ar 1 <0> -0.0834 19 C17 -5.3593 -5.8935 -0.4327 C.ar 1 <0> -0.1556 20 C18 -4.3044 -4.9964 -0.3248 C.ar 1 <0> 0.1531 21 O2 -3.0260 -5.4185 -0.4323 O.3 1 <0> -0.2997 22 C19 -1.9922 -4.5673 -0.3363 C.2 1 <0> 0.5147 23 O3 -0.8577 -4.9986 -0.4454 O.2 1 <0> -0.5312 24 O4 -3.6614 -1.3784 0.2258 O.3 1 <0> -0.6531 25 H2 0.5589 2.0340 -0.5274 H 1 <0> 0.0689 26 H3 -0.9468 1.7316 -1.4273 H 1 <0> 0.0850 27 H4 -0.9958 1.9649 0.3366 H 1 <0> 0.0859 28 H5 -2.0704 -0.5221 0.6356 H 1 <0> 0.1342 29 H6 -2.0214 -0.7554 -1.1284 H 1 <0> 0.0932 30 H7 -2.0986 -1.7041 2.3967 H 1 <0> 0.1228 31 H8 -1.0787 -1.9371 4.6258 H 1 <0> 0.1095 32 H9 1.2237 -2.7823 4.8441 H 1 <0> 0.1080 33 H10 2.5060 -3.3954 2.8333 H 1 <0> 0.1095 34 H11 1.4831 -3.1703 0.6048 H 1 <0> 0.1143 35 H12 -6.1066 -2.1510 0.1808 H 1 <0> 0.1350 36 H13 -7.9494 -3.7651 -0.0161 H 1 <0> 0.1215 37 H14 -7.4754 -6.1465 -0.4069 H 1 <0> 0.1254 38 H15 -5.1621 -6.9415 -0.6035 H 1 <0> 0.1300 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 28 1 9 4 29 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 ar 22 11 33 1 23 12 34 1 24 13 22 1 25 13 14 2 26 14 15 1 27 14 24 1 28 15 20 ar 29 15 16 ar 30 16 17 ar 31 16 35 1 32 17 18 ar 33 17 36 1 34 18 19 ar 35 18 37 1 36 19 20 ar 37 19 38 1 38 20 21 1 39 21 22 1 40 22 23 2 @MOLECULE ZINC19230109 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3761 0.0096 C.ar 1 <0> -0.1194 2 C2 1.1733 2.0801 0.0020 C.ar 1 <0> -0.1215 3 C3 2.3741 1.4001 -0.0152 C.ar 1 <0> -0.1137 4 C4 2.3947 0.0129 -0.0236 C.ar 1 <0> -0.1199 5 C5 1.2082 -0.6884 -0.0124 C.ar 1 <0> -0.0818 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1188 7 C7 1.1799 -2.1953 -0.0093 C.3 1 <0> -0.1207 8 C8 2.5405 -2.7438 -0.4400 C.3 1 <0> 0.0534 9 N1 3.5848 -2.0850 0.3606 N.3 1 <0> -0.6793 10 C9 3.7297 -0.6842 -0.0479 C.3 1 <0> 0.0932 11 H1 -0.9583 1.9047 0.0259 H 1 <0> 0.1228 12 H2 1.1631 3.1600 0.0092 H 1 <0> 0.1231 13 H3 3.3031 1.9509 -0.0226 H 1 <0> 0.1232 14 H4 -0.9275 -0.5539 0.0073 H 1 <0> 0.1212 15 H5 0.9477 -2.5507 0.9947 H 1 <0> 0.0779 16 H6 0.4135 -2.5442 -0.7013 H 1 <0> 0.0813 17 H7 2.5723 -3.8198 -0.2690 H 1 <0> 0.0842 18 H8 2.7022 -2.5332 -1.4972 H 1 <0> 0.0766 19 H9 3.3825 -2.1549 1.3467 H 1 <0> 0.3440 20 H10 4.1389 -0.6438 -1.0574 H 1 <0> 0.0873 21 H11 4.4126 -0.1786 0.6348 H 1 <0> 0.0869 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 10 1 20 9 19 1 21 10 20 1 22 10 21 1 @MOLECULE ZINC19594585 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1653 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0236 3 H1 -0.8731 -0.4913 0.4318 H 1 <0> 0.1092 4 C3 0.7052 -0.7011 -1.1645 C.3 1 <0> -0.5989 5 H2 0.2973 -1.6516 -1.5085 H 1 <0> 0.0960 6 O1 1.2662 -0.6537 0.1509 O.3 1 <0> -0.3315 7 P1 1.4598 0.3477 -2.4505 P.3 1 <0> 2.2682 8 O2 0.3699 1.2274 -3.1026 O.2 1 <0> -1.0825 9 O3 2.5370 1.2519 -1.8110 O.3 1 <0> -1.0828 10 O4 2.1394 -0.5851 -3.5731 O.3 1 <0> -0.9037 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0944 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0976 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0614 14 H6 2.5615 -0.0929 -4.2906 H 1 <0> 0.4143 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 6 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 10 14 1 @MOLECULE ZINC16051578 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0412 1.4702 0.6397 C.2 1 <0> 0.0083 2 C2 1.2549 1.9360 0.7046 C.2 1 <0> 0.1093 3 N1 1.9609 1.0617 1.4683 N.pl3 1 <0> -0.4242 4 C3 1.1697 0.1066 1.8619 C.cat 1 <0> 0.2736 5 N2 -0.0779 0.3238 1.3696 N.pl3 1 <0> -0.5188 6 H1 -0.8553 -0.2381 1.5134 H 1 <0> 0.4564 7 C4 1.7750 3.1492 0.0670 C.2 1 <0> -0.1173 8 C5 3.1049 3.4114 0.0924 C.2 1 <0> -0.1475 9 C6 4.0334 2.3498 0.0789 C.2 1 <0> 0.4861 10 O1 3.6483 1.2011 -0.1072 O.co2 1 <0> -0.6988 11 O2 5.2254 2.5759 0.2531 O.co2 1 <0> -0.6507 12 H2 -0.8667 1.9287 0.1156 H 1 <0> 0.2203 13 H3 1.4596 -0.7286 2.4823 H 1 <0> 0.2538 14 H4 1.0988 3.8341 -0.4229 H 1 <0> 0.1530 15 H5 3.4533 4.4332 0.1230 H 1 <0> 0.1327 16 H6 2.9032 1.1374 1.6854 H 1 <0> 0.4638 @BOND 1 1 5 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 2 7 3 16 1 8 4 5 1 9 4 13 1 10 5 6 1 11 7 8 2 12 7 14 1 13 8 9 1 14 8 15 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC00402722 37 41 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 2.3243 -4.2202 -0.0661 C.3 1 <0> 0.0156 2 O1 2.4016 -2.7934 -0.0522 O.3 1 <0> -0.2906 3 C2 1.2285 -2.1134 -0.0337 C.ar 1 <0> 0.2464 4 C3 0.0314 -2.7969 -0.0285 C.ar 1 <0> -0.2438 5 C4 -1.1767 -2.1150 -0.0039 C.ar 1 <0> 0.2103 6 C5 -1.1897 -0.7027 0.0252 C.ar 1 <0> -0.1981 7 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2528 8 C7 1.2266 -0.7022 -0.0193 C.ar 1 <0> -0.2007 9 C8 2.4477 0.0033 -0.0248 C.2 1 <0> 0.1037 10 C9 2.4233 1.3907 -0.0145 C.2 1 <0> -0.3388 11 C10 1.1166 2.0675 0.0025 C.2 1 <0> 0.5312 12 O2 1.0632 3.2831 0.0100 O.2 1 <0> -0.4318 13 O3 -0.0163 1.3481 0.0095 O.3 1 <0> -0.2585 14 C11 3.7782 1.9367 -0.0236 C.2 1 <0> 0.4172 15 O4 4.0709 3.1146 -0.0200 O.2 1 <0> -0.4275 16 C12 4.7518 0.7823 -0.0392 C.3 1 <0> -0.1589 17 C13 3.8765 -0.4798 -0.0416 C.3 1 <0> -0.0867 18 C14 -2.6136 -0.3752 0.0983 C.3 1 <0> -0.1089 19 H1 -2.9414 -0.5180 1.1279 H 1 <0> 0.1058 20 C15 -3.4080 0.7455 -0.4789 C.3 1 <0> -0.1359 21 C16 -4.7628 0.0553 -0.7922 C.3 1 <0> 0.0495 22 O5 -4.5859 -1.3556 -0.4602 O.3 1 <0> -0.3530 23 C17 -3.2025 -1.5943 -0.7323 C.3 1 <0> 0.2238 24 H2 -2.9677 -1.5690 -1.7964 H 1 <0> 0.1252 25 O6 -2.4730 -2.6013 -0.0215 O.3 1 <0> -0.2757 26 H3 1.7828 -4.5461 -0.9541 H 1 <0> 0.0683 27 H4 3.3308 -4.6385 -0.0803 H 1 <0> 0.1148 28 H5 1.8004 -4.5644 0.8256 H 1 <0> 0.0683 29 H6 0.0339 -3.8767 -0.0440 H 1 <0> 0.1566 30 H7 5.3389 0.8304 0.7689 H 1 <0> 0.1040 31 H8 5.3680 0.8172 -0.9377 H 1 <0> 0.1158 32 H9 4.0802 -1.0794 0.8456 H 1 <0> 0.1140 33 H10 4.0638 -1.0659 -0.9413 H 1 <0> 0.1150 34 H11 -3.5288 1.5517 0.2447 H 1 <0> 0.0966 35 H12 -2.9535 1.1132 -1.3988 H 1 <0> 0.0864 36 H13 -5.0136 0.1634 -1.8475 H 1 <0> 0.0817 37 H14 -5.5484 0.4901 -0.1742 H 1 <0> 0.1060 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 25 1 11 5 6 ar 12 6 7 ar 13 6 18 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 32 1 29 17 33 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 1 34 20 34 1 35 20 35 1 36 21 22 1 37 21 36 1 38 21 37 1 39 22 23 1 40 23 24 1 41 23 25 1 @MOLECULE ZINC02029389 38 42 0 0 0 SMALL USER_CHARGES methoxyBLAHdione @ATOM 1 C1 2.5464 -2.6682 0.0367 C.3 1 <0> 0.0079 2 O1 1.2611 -2.0438 0.0304 O.3 1 <0> -0.2882 3 C2 1.2353 -0.6880 0.0094 C.ar 1 <0> 0.2447 4 C3 2.4149 0.0260 -0.0044 C.ar 1 <0> -0.2386 5 C4 2.4003 1.4143 -0.0206 C.ar 1 <0> 0.2174 6 C5 1.1740 2.1033 0.0021 C.ar 1 <0> -0.2084 7 C6 -0.0171 1.4071 0.0098 C.ar 1 <0> 0.2558 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2141 9 C8 -1.2083 -0.7271 -0.0151 C.2 1 <0> 0.1226 10 C9 -2.4023 -0.0227 -0.0031 C.2 1 <0> -0.3299 11 C10 -2.3707 1.4393 0.0225 C.2 1 <0> 0.5300 12 O2 -3.4099 2.0723 0.0408 O.2 1 <0> -0.4155 13 O3 -1.1889 2.0816 0.0302 O.3 1 <0> -0.2574 14 C11 -3.6796 -0.7521 -0.0156 C.2 1 <0> 0.5410 15 O4 -4.7371 -0.1827 0.1730 O.2 1 <0> -0.4196 16 O5 -3.6261 -2.0903 -0.2466 O.3 1 <0> -0.3537 17 C12 -2.5420 -2.7789 0.4420 C.3 1 <0> 0.0682 18 C13 -1.2014 -2.2305 -0.0499 C.3 1 <0> -0.1400 19 C14 1.5471 3.5510 0.0356 C.3 1 <0> -0.1239 20 H1 1.6377 3.9358 1.0514 H 1 <0> 0.1204 21 C15 0.8766 4.5431 -0.9071 C.3 1 <0> -0.1433 22 C16 2.0815 5.3610 -1.4578 C.3 1 <0> 0.0543 23 O6 3.2896 4.7307 -0.9288 O.3 1 <0> -0.3333 24 C17 2.9207 3.4134 -0.7341 C.3 1 <0> 0.2511 25 H2 2.5896 3.0486 -1.7064 H 1 <0> 0.0498 26 O7 3.4551 2.3115 -0.0870 O.3 1 <0> -0.2559 27 H3 3.1001 -2.3511 0.9204 H 1 <0> 0.0695 28 H4 2.4241 -3.7512 0.0538 H 1 <0> 0.1155 29 H5 3.0954 -2.3787 -0.8594 H 1 <0> 0.0698 30 H6 3.3585 -0.4994 -0.0022 H 1 <0> 0.1595 31 H7 -2.5975 -3.8469 0.2312 H 1 <0> 0.1279 32 H8 -2.6304 -2.6144 1.5158 H 1 <0> 0.0785 33 H9 -1.0270 -2.5670 -1.0719 H 1 <0> 0.1216 34 H10 -0.4042 -2.6027 0.5936 H 1 <0> 0.1372 35 H11 0.3621 4.0219 -1.7144 H 1 <0> 0.0871 36 H12 0.1880 5.1890 -0.3622 H 1 <0> 0.0971 37 H13 2.0891 5.3272 -2.5473 H 1 <0> 0.0838 38 H14 2.0190 6.3941 -1.1161 H 1 <0> 0.1109 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 30 1 10 5 26 1 11 5 6 ar 12 6 7 ar 13 6 19 1 14 7 13 1 15 7 8 ar 16 8 9 1 17 9 18 1 18 9 10 2 19 10 11 1 20 10 14 1 21 11 12 2 22 11 13 1 23 14 15 2 24 14 16 1 25 16 17 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 33 1 30 18 34 1 31 19 20 1 32 19 24 1 33 19 21 1 34 21 22 1 35 21 35 1 36 21 36 1 37 22 23 1 38 22 37 1 39 22 38 1 40 23 24 1 41 24 25 1 42 24 26 1 @MOLECULE ZINC00901765 18 18 0 0 0 SMALL USER_CHARGES N-(2-formylphenyl)formamide @ATOM 1 C1 -1.0919 5.8929 0.3154 C.ar 1 <0> -0.1575 2 C2 0.0866 5.1705 0.2068 C.ar 1 <0> -0.0590 3 C3 0.0575 3.7938 0.1136 C.ar 1 <0> -0.1542 4 C4 -1.1571 3.1213 0.1174 C.ar 1 <0> 0.2103 5 C5 -2.3544 3.8494 0.2277 C.ar 1 <0> -0.2387 6 C6 -2.3068 5.2452 0.3267 C.ar 1 <0> -0.0445 7 C7 -3.6453 3.1514 0.2395 C.2 1 <0> 0.3918 8 O1 -3.6792 1.9389 0.2450 O.2 1 <0> -0.4758 9 N1 -1.1887 1.7337 0.0181 N.am 1 <0> -0.6712 10 C8 -0.1700 1.0768 -0.5710 C.2 1 <0> 0.4902 11 O2 0.7255 1.6983 -1.1027 O.2 1 <0> -0.5304 12 H1 -1.0566 6.9696 0.3918 H 1 <0> 0.1309 13 H2 1.0342 5.6885 0.1993 H 1 <0> 0.1316 14 H3 0.9808 3.2391 0.0339 H 1 <0> 0.1508 15 H4 -3.2216 5.8128 0.4122 H 1 <0> 0.1368 16 H5 -4.5652 3.7173 0.2433 H 1 <0> 0.1131 17 H6 -1.9440 1.2392 0.3729 H 1 <0> 0.4257 18 H7 -0.1533 -0.0031 -0.5734 H 1 <0> 0.1500 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 9 10 am 16 9 17 1 17 10 11 2 18 10 18 1 @MOLECULE ZINC19594587 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1376 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0157 3 H1 0.8132 -0.4630 -0.5633 H 1 <0> 0.1324 4 C3 -1.3411 -0.7355 0.0431 C.3 1 <0> -0.5935 5 H2 -2.2477 -0.1313 0.0764 H 1 <0> 0.0980 6 O1 -0.4621 -0.6827 1.1708 O.3 1 <0> -0.3277 7 P1 -1.4760 -2.3152 -0.8567 P.3 1 <0> 2.2683 8 O2 -1.1895 -2.0796 -2.3566 O.2 1 <0> -1.0847 9 O3 -0.4502 -3.3210 -0.2882 O.3 1 <0> -1.0852 10 O4 -2.9627 -2.9077 -0.6810 O.3 1 <0> -0.9024 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0707 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0731 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0585 14 H6 -3.1068 -3.7494 -1.1346 H 1 <0> 0.4145 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 6 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 10 14 1 @MOLECULE ZINC12661824 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1403 -2.1286 -2.0604 C.3 1 <0> -0.1245 2 C2 -0.9727 -2.0739 -1.1091 C.2 1 <0> -0.1129 3 C3 -0.9348 -1.0922 -0.2237 C.2 1 <0> -0.0907 4 C4 0.1717 -0.9136 0.7747 C.3 1 <0> -0.0176 5 C5 0.9760 -2.2085 0.9067 C.3 1 <0> -0.1106 6 C6 1.3553 -2.6920 -0.4984 C.3 1 <0> -0.1204 7 C7 0.0785 -3.1400 -1.2161 C.3 1 <0> -0.0819 8 C8 -0.4263 -0.5472 2.1345 C.3 1 <0> -0.1381 9 C9 1.0969 0.2131 0.3104 C.3 1 <0> -0.1367 10 C10 -1.9989 -0.1556 -0.2175 C.2 1 <0> -0.1221 11 C11 -3.2775 -0.5809 -0.0407 C.2 1 <0> -0.1037 12 C12 -4.3225 0.3546 0.0550 C.2 1 <0> -0.1163 13 C13 -5.6067 -0.0726 0.2326 C.2 1 <0> -0.0923 14 C14 -5.8834 -1.4441 0.3196 C.2 1 <0> -0.1580 15 C15 -7.1787 -1.8749 0.4988 C.2 1 <0> -0.0749 16 C16 -7.4552 -3.2452 0.5857 C.2 1 <0> -0.0835 17 C17 -8.7503 -3.6760 0.7648 C.2 1 <0> -0.1321 18 C18 -9.0115 -5.0348 1.0038 C.2 1 <0> 0.4387 19 O1 -8.0008 -5.8874 1.1796 O.co2 1 <0> -0.6899 20 O2 -10.2703 -5.4730 1.0550 O.co2 1 <0> -0.7144 21 C19 -6.3349 -4.2479 0.4831 C.3 1 <0> -0.1004 22 C20 -4.0250 1.8289 -0.0385 C.3 1 <0> -0.1133 23 H1 -1.9836 -2.9301 -2.7822 H 1 <0> 0.0553 24 H2 -3.0564 -2.3176 -1.5007 H 1 <0> 0.0727 25 H3 -2.2254 -1.1776 -2.5862 H 1 <0> 0.0643 26 H4 1.8802 -2.0205 1.4857 H 1 <0> 0.0632 27 H5 0.3706 -2.9665 1.4037 H 1 <0> 0.0655 28 H6 1.8243 -1.8782 -1.0514 H 1 <0> 0.0655 29 H7 2.0454 -3.5322 -0.4225 H 1 <0> 0.0627 30 H8 -0.2918 -4.0593 -0.7623 H 1 <0> 0.0747 31 H9 0.3022 -3.3228 -2.2671 H 1 <0> 0.0693 32 H10 -1.0218 -1.3811 2.5062 H 1 <0> 0.0559 33 H11 0.3773 -0.3322 2.8388 H 1 <0> 0.0525 34 H12 -1.0605 0.3328 2.0273 H 1 <0> 0.0582 35 H13 0.5282 1.1392 0.2273 H 1 <0> 0.0537 36 H14 1.9012 0.3443 1.0343 H 1 <0> 0.0541 37 H15 1.5204 -0.0417 -0.6611 H 1 <0> 0.0558 38 H16 -1.7935 0.8960 -0.3533 H 1 <0> 0.1138 39 H17 -3.4907 -1.6375 0.0264 H 1 <0> 0.1201 40 H18 -6.4095 0.6460 0.3061 H 1 <0> 0.1118 41 H19 -5.0806 -2.1627 0.2461 H 1 <0> 0.1227 42 H20 -7.9815 -1.1563 0.5723 H 1 <0> 0.1127 43 H21 -9.5654 -2.9688 0.7215 H 1 <0> 0.1096 44 H22 -6.0017 -4.5241 1.4835 H 1 <0> 0.0657 45 H23 -6.6891 -5.1362 -0.0400 H 1 <0> 0.0953 46 H24 -5.5036 -3.8088 -0.0684 H 1 <0> 0.0323 47 H25 -4.0813 2.1456 -1.0800 H 1 <0> 0.0639 48 H26 -4.7546 2.3849 0.5502 H 1 <0> 0.0612 49 H27 -3.0238 2.0227 0.3466 H 1 <0> 0.0630 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 30 1 19 7 31 1 20 8 32 1 21 8 33 1 22 8 34 1 23 9 35 1 24 9 36 1 25 9 37 1 26 10 11 2 27 10 38 1 28 11 12 1 29 11 39 1 30 12 13 2 31 12 22 1 32 13 14 1 33 13 40 1 34 14 15 2 35 14 41 1 36 15 16 1 37 15 42 1 38 16 17 2 39 16 21 1 40 17 18 1 41 17 43 1 42 18 19 2 43 18 20 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE ZINC01529704 17 17 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)-2-oxo-acetic acid @ATOM 1 C1 0.0013 -0.0045 -0.0320 C.ar 1 <0> -0.0561 2 C2 -0.0178 1.3612 -0.0298 C.ar 1 <0> -0.1710 3 C3 1.1761 2.0763 -0.0149 C.ar 1 <0> 0.1196 4 C4 2.3949 1.4047 -0.0022 C.ar 1 <0> -0.1685 5 C5 2.4251 0.0392 -0.0042 C.ar 1 <0> -0.0516 6 C6 1.2258 -0.6856 -0.0192 C.ar 1 <0> -0.1687 7 C7 1.2523 -2.1560 -0.0210 C.2 1 <0> 0.3570 8 O1 0.2172 -2.7820 0.0824 O.2 1 <0> -0.4433 9 C8 2.5516 -2.8787 -0.1500 C.2 1 <0> 0.4400 10 O2 3.5930 -2.2573 -0.1572 O.co2 1 <0> -0.6034 11 O3 1.1516 3.4323 -0.0127 O.3 1 <0> -0.5021 12 H1 -0.9258 -0.5584 -0.0432 H 1 <0> 0.1314 13 H2 -0.9610 1.8872 -0.0442 H 1 <0> 0.1266 14 H3 3.3186 1.9642 0.0090 H 1 <0> 0.1294 15 H4 3.3715 -0.4810 0.0060 H 1 <0> 0.1850 16 H5 1.1344 3.8240 0.8713 H 1 <0> 0.3880 17 O4 2.5676 -4.2199 -0.2583 O.co2 1 <0> -0.7125 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 17 1 17 11 16 1 @MOLECULE ZINC00901779 17 17 0 0 0 SMALL USER_CHARGES 5-chloro-3-methyl-benzene-1,2-diol @ATOM 1 C1 -2.5703 4.5194 0.0509 C.3 1 <0> -0.1152 2 C2 -1.2526 3.7883 0.0344 C.ar 1 <0> -0.0824 3 C3 -1.2293 2.4057 0.0210 C.ar 1 <0> -0.1059 4 C4 -0.0215 1.7317 0.0116 C.ar 1 <0> -0.0237 5 C5 1.1682 2.4386 0.0040 C.ar 1 <0> -0.1302 6 C6 1.1505 3.8237 0.0116 C.ar 1 <0> 0.0990 7 C7 -0.0652 4.5014 0.0269 C.ar 1 <0> 0.0832 8 O1 -0.0871 5.8613 0.0348 O.3 1 <0> -0.4813 9 O2 2.3186 4.5200 0.0037 O.3 1 <0> -0.4823 10 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0578 11 H1 -2.8978 4.7011 -0.9727 H 1 <0> 0.0758 12 H2 -3.3149 3.9146 0.5686 H 1 <0> 0.0739 13 H3 -2.4513 5.4711 0.5687 H 1 <0> 0.0790 14 H4 -2.1559 1.8510 0.0220 H 1 <0> 0.1419 15 H5 2.1102 1.9106 -0.0075 H 1 <0> 0.1447 16 H6 -0.1017 6.2596 -0.8462 H 1 <0> 0.3895 17 H7 2.6477 4.7261 -0.8819 H 1 <0> 0.3918 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 15 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 16 1 17 9 17 1 @MOLECULE ZINC03874929 38 39 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]-tetrahydropyran-3,4,5-triol @ATOM 1 C1 2.3962 0.0301 -0.0207 C.ar 1 <0> -0.1529 2 C2 2.3801 1.4129 -0.0135 C.ar 1 <0> -0.0823 3 C3 1.1767 2.0906 0.0021 C.ar 1 <0> -0.1822 4 C4 -0.0167 1.3829 0.0096 C.ar 1 <0> 0.1251 5 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1208 6 C6 1.2085 -0.6774 -0.0131 C.ar 1 <0> -0.0652 7 C7 -1.2922 -0.7759 0.0107 C.3 1 <0> 0.1294 8 O1 -1.0114 -2.1770 0.0004 O.3 1 <0> -0.5710 9 O2 -1.2021 2.0475 0.0189 O.3 1 <0> -0.3214 10 C8 -1.1453 3.4753 0.0264 C.3 1 <0> 0.2160 11 H1 -0.5456 3.8197 -0.8161 H 1 <0> 0.1146 12 C9 -2.5622 4.0433 -0.0896 C.3 1 <0> 0.0662 13 H2 -2.5166 5.1317 -0.1258 H 1 <0> 0.1006 14 C10 -3.3812 3.6043 1.1282 C.3 1 <0> 0.0852 15 H3 -3.4688 2.5178 1.1362 H 1 <0> 0.0805 16 C11 -2.6705 4.0704 2.4025 C.3 1 <0> 0.0900 17 H4 -3.2175 3.7145 3.2756 H 1 <0> 0.0833 18 C12 -1.2494 3.5015 2.4223 C.3 1 <0> 0.1025 19 H5 -1.2941 2.4127 2.4479 H 1 <0> 0.0882 20 O3 -0.5529 3.9223 1.2476 O.3 1 <0> -0.3543 21 C13 -0.5128 4.0114 3.6625 C.3 1 <0> 0.0891 22 O4 0.7715 3.3899 3.7429 O.3 1 <0> -0.5645 23 O5 -2.6149 5.4982 2.4232 O.3 1 <0> -0.5490 24 O6 -4.6830 4.1901 1.0652 O.3 1 <0> -0.5598 25 O7 -3.1779 3.5512 -1.2816 O.3 1 <0> -0.5517 26 H6 3.3382 -0.4980 -0.0325 H 1 <0> 0.1244 27 H7 3.3093 1.9633 -0.0195 H 1 <0> 0.1246 28 H8 1.1647 3.1705 0.0076 H 1 <0> 0.1338 29 H9 1.2237 -1.7572 -0.0194 H 1 <0> 0.1378 30 H10 -1.8586 -0.5254 0.9077 H 1 <0> 0.0557 31 H11 -1.8763 -0.5159 -0.8721 H 1 <0> 0.0593 32 H12 -1.8003 -2.7363 0.0053 H 1 <0> 0.3841 33 H13 -0.3896 5.0922 3.5931 H 1 <0> 0.0677 34 H14 -1.0907 3.7681 4.5541 H 1 <0> 0.0630 35 H15 1.2954 3.6670 4.5070 H 1 <0> 0.3832 36 H16 -3.4821 5.9259 2.4079 H 1 <0> 0.3887 37 H17 -5.1880 3.9429 0.2785 H 1 <0> 0.3943 38 H18 -2.7086 3.7882 -2.0933 H 1 <0> 0.3878 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 32 1 17 9 10 1 18 10 11 1 19 10 20 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 25 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 20 1 32 18 21 1 33 21 22 1 34 21 33 1 35 21 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC04492882 32 32 0 0 0 SMALL USER_CHARGES 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid @ATOM 1 C1 4.1764 6.3037 -3.7130 C.3 1 <0> -0.1442 2 C2 3.7877 5.6568 -2.3820 C.3 1 <0> -0.1071 3 C3 2.5448 6.3190 -1.8457 C.2 1 <0> -0.1620 4 C4 1.5020 5.5934 -1.5260 C.2 1 <0> -0.1472 5 C5 1.6030 4.0898 -1.5216 C.3 1 <0> -0.0866 6 C6 1.1129 3.5497 -0.1767 C.3 1 <0> -0.1372 7 H1 0.1971 3.9047 0.0113 H 1 <0> 0.0919 8 C7 1.0928 2.0072 -0.2037 C.3 1 <0> -0.0622 9 H2 1.7895 1.6259 -0.9502 H 1 <0> 0.0841 10 C8 1.5503 1.6079 1.2223 C.3 1 <0> -0.1090 11 C9 2.6196 2.6825 1.5398 C.3 1 <0> -0.1788 12 C10 2.0696 3.9571 0.9244 C.2 1 <0> 0.3751 13 O1 2.3445 5.0864 1.2520 O.2 1 <0> -0.4491 14 C11 -0.3217 1.4927 -0.4782 C.3 1 <0> -0.1523 15 C12 -0.3093 -0.0137 -0.5183 C.2 1 <0> 0.4608 16 O2 0.7247 -0.6142 -0.3451 O.co2 1 <0> -0.6373 17 H3 5.0754 5.8247 -4.1009 H 1 <0> 0.0534 18 H4 3.3625 6.1817 -4.4276 H 1 <0> 0.0542 19 H5 4.3682 7.3655 -3.5585 H 1 <0> 0.0514 20 H6 4.6017 5.7788 -1.6674 H 1 <0> 0.0651 21 H7 3.5959 4.5950 -2.5365 H 1 <0> 0.0762 22 H8 2.5138 7.3918 -1.7249 H 1 <0> 0.1050 23 H9 0.5699 6.0728 -1.2656 H 1 <0> 0.1069 24 H10 2.6411 3.7950 -1.6751 H 1 <0> 0.0781 25 H11 0.9872 3.6820 -2.3232 H 1 <0> 0.0831 26 H12 0.7204 1.6669 1.9264 H 1 <0> 0.0647 27 H13 1.9907 0.6108 1.2230 H 1 <0> 0.0948 28 H14 2.7351 2.7553 2.5304 H 1 <0> 0.0780 29 H15 3.5725 2.4187 1.0810 H 1 <0> 0.0985 30 H16 -0.6691 1.8789 -1.4365 H 1 <0> 0.0651 31 H17 -0.9909 1.8297 0.3135 H 1 <0> 0.0642 32 O3 -1.4471 -0.6883 -0.7465 O.co2 1 <0> -0.7776 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 22 1 10 4 5 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 2 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC04492880 32 32 0 0 0 SMALL USER_CHARGES 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid @ATOM 1 C1 1.5176 -4.9951 -3.3554 C.3 1 <0> -0.1442 2 C2 1.6074 -3.9974 -2.1989 C.3 1 <0> -0.1094 3 C3 2.7157 -3.0128 -2.4698 C.2 1 <0> -0.1707 4 C4 2.4719 -1.7262 -2.4350 C.2 1 <0> -0.1537 5 C5 1.1316 -1.2259 -1.9613 C.3 1 <0> -0.0938 6 C6 1.3364 -0.1814 -0.8623 C.3 1 <0> -0.1350 7 H1 1.9150 -0.5643 -0.1422 H 1 <0> 0.0949 8 C7 -0.0237 0.2465 -0.2827 C.3 1 <0> -0.0643 9 H2 -0.0568 0.0418 0.7874 H 1 <0> 0.0838 10 C8 -0.1373 1.7651 -0.5371 C.3 1 <0> -0.1017 11 C9 1.3347 2.2234 -0.6871 C.3 1 <0> -0.1806 12 C10 1.9771 1.0663 -1.4445 C.2 1 <0> 0.3781 13 O1 2.8119 1.1284 -2.3148 O.2 1 <0> -0.4479 14 C11 -1.1577 -0.4933 -0.9952 C.3 1 <0> -0.1542 15 C12 -2.4748 -0.1203 -0.3649 C.2 1 <0> 0.4588 16 O2 -2.5035 0.6575 0.5593 O.co2 1 <0> -0.6383 17 H3 2.4632 -5.5291 -3.4489 H 1 <0> 0.0500 18 H4 0.7160 -5.7072 -3.1595 H 1 <0> 0.0546 19 H5 1.3095 -4.4596 -4.2818 H 1 <0> 0.0538 20 H6 1.8155 -4.5328 -1.2725 H 1 <0> 0.0657 21 H7 0.6618 -3.4634 -2.1054 H 1 <0> 0.0798 22 H8 3.7110 -3.3680 -2.6926 H 1 <0> 0.1037 23 H9 3.2313 -1.0240 -2.7457 H 1 <0> 0.1175 24 H10 0.5513 -2.0598 -1.5665 H 1 <0> 0.0916 25 H11 0.5965 -0.7742 -2.7967 H 1 <0> 0.0749 26 H12 -0.6944 1.9593 -1.4537 H 1 <0> 0.0663 27 H13 -0.6086 2.2614 0.3112 H 1 <0> 0.0887 28 H14 1.3650 3.0892 -1.1866 H 1 <0> 0.0763 29 H15 1.8005 2.3507 0.2901 H 1 <0> 0.0990 30 H16 -1.1674 -0.2149 -2.0490 H 1 <0> 0.0657 31 H17 -1.0033 -1.5685 -0.9049 H 1 <0> 0.0682 32 O3 -3.6160 -0.6520 -0.8303 O.co2 1 <0> -0.7774 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 22 1 10 4 5 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 7 1 16 6 12 1 17 6 8 1 18 8 9 1 19 8 10 1 20 8 14 1 21 10 11 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 13 2 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 32 1 @MOLECULE ZINC14619257 34 33 0 0 0 SMALL USER_CHARGES (E)-12-oxododec-10-enoic acid @ATOM 1 C1 -2.7376 4.7422 2.4041 C.3 1 <0> -0.1195 2 C2 -4.0728 5.4891 2.4145 C.3 1 <0> -0.1197 3 C3 -4.1084 6.4538 3.6016 C.3 1 <0> -0.1200 4 C4 -5.4437 7.2007 3.6120 C.3 1 <0> -0.0990 5 C5 -5.4792 8.1653 4.7990 C.3 1 <0> -0.1583 6 C6 -6.7944 8.9010 4.8093 C.2 1 <0> 0.4567 7 O1 -7.6187 8.6768 3.9548 O.co2 1 <0> -0.6426 8 C7 -2.7020 3.7776 1.2171 C.3 1 <0> -0.1210 9 C8 -1.3668 3.0307 1.2067 C.3 1 <0> -0.1160 10 C9 -1.3312 2.0661 0.0196 C.3 1 <0> -0.1082 11 C10 -0.0160 1.3304 0.0094 C.2 1 <0> -0.0566 12 C11 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2649 13 C12 1.2785 -0.7180 -0.0140 C.2 1 <0> 0.3675 14 O2 1.2949 -1.9312 -0.0207 O.2 1 <0> -0.4690 15 H1 -2.6281 4.1808 3.3320 H 1 <0> 0.0597 16 H2 -1.9211 5.4588 2.3146 H 1 <0> 0.0599 17 H3 -4.1823 6.0506 1.4867 H 1 <0> 0.0601 18 H4 -4.8893 4.7726 2.5041 H 1 <0> 0.0600 19 H5 -3.9989 5.8923 4.5294 H 1 <0> 0.0555 20 H6 -3.2919 7.1703 3.5120 H 1 <0> 0.0556 21 H7 -5.5531 7.7621 2.6841 H 1 <0> 0.0584 22 H8 -6.2601 6.4841 3.7015 H 1 <0> 0.0584 23 H9 -5.3697 7.6038 5.7269 H 1 <0> 0.0612 24 H10 -4.6627 8.8819 4.7095 H 1 <0> 0.0612 25 H11 -2.8115 4.3391 0.2892 H 1 <0> 0.0627 26 H12 -3.5185 3.0610 1.3066 H 1 <0> 0.0623 27 H13 -1.2573 2.4692 2.1345 H 1 <0> 0.0644 28 H14 -0.5503 3.7473 1.1171 H 1 <0> 0.0657 29 H15 -1.4407 2.6275 -0.9082 H 1 <0> 0.0851 30 H16 -2.1477 1.3495 0.1091 H 1 <0> 0.0743 31 H17 0.9118 1.8831 0.0035 H 1 <0> 0.1225 32 H18 -0.9258 -0.5567 0.0079 H 1 <0> 0.1277 33 H19 2.2063 -0.1654 -0.0199 H 1 <0> 0.0954 34 O3 -7.0501 9.8053 5.7677 O.co2 1 <0> -0.7798 @BOND 1 1 2 1 2 1 8 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 7 2 18 6 34 1 19 8 9 1 20 8 25 1 21 8 26 1 22 9 10 1 23 9 27 1 24 9 28 1 25 10 11 1 26 10 29 1 27 10 30 1 28 11 12 2 29 11 31 1 30 12 13 1 31 12 32 1 32 13 14 2 33 13 33 1 @MOLECULE ZINC40164336 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6482 1.6011 -0.0347 C.3 1 <0> -0.1459 2 C2 0.3497 0.1009 0.0016 C.3 1 <0> -0.0520 3 H1 0.7062 -0.3628 -0.9182 H 1 <0> 0.0719 4 C3 -1.1366 -0.1126 0.1286 C.2 1 <0> -0.1391 5 C4 -1.7848 -0.7742 -0.7978 C.2 1 <0> -0.1476 6 C5 -3.2712 -0.9877 -0.6708 C.3 1 <0> -0.0428 7 H2 -3.6276 -0.5240 0.2490 H 1 <0> 0.0768 8 C6 -3.5697 -2.4879 -0.6345 C.3 1 <0> -0.1462 9 C7 -3.9815 -0.3553 -1.8693 C.3 1 <0> 0.1340 10 C8 -3.5840 1.1181 -1.9785 C.3 1 <0> -0.1775 11 C9 -3.5750 -1.0894 -3.1487 C.3 1 <0> -0.1817 12 O1 -5.3959 -0.4552 -1.6918 O.3 1 <0> -0.5612 13 C10 1.0601 -0.5315 1.2001 C.3 1 <0> -0.0686 14 H3 0.7222 -0.0685 2.1272 H 1 <0> 0.0739 15 C11 2.5973 -0.3855 1.0539 C.3 1 <0> -0.1199 16 C12 3.1609 -1.8271 0.9056 C.3 1 <0> -0.1182 17 C13 1.9602 -2.6050 0.3622 C.3 1 <0> -0.0582 18 H4 1.8001 -2.3805 -0.6924 H 1 <0> 0.0840 19 C14 0.8050 -2.0304 1.2347 C.3 1 <0> -0.0508 20 C15 -0.4977 -2.5495 0.6723 C.3 1 <0> -0.1062 21 C16 -0.5440 -4.0646 0.9321 C.3 1 <0> -0.1238 22 C17 0.6334 -4.7875 0.2810 C.3 1 <0> -0.0891 23 C18 1.9562 -4.0866 0.5952 C.2 1 <0> -0.0779 24 C19 3.0226 -4.7397 1.0568 C.2 1 <0> -0.1464 25 C20 2.9607 -6.1882 1.2651 C.2 1 <0> -0.1078 26 C21 4.0399 -6.8491 1.7323 C.2 1 <0> -0.0904 27 C22 5.3326 -6.1286 2.0596 C.3 1 <0> -0.1138 28 C23 6.4938 -6.9185 1.4472 C.3 1 <0> 0.1084 29 H5 6.3849 -6.9408 0.3629 H 1 <0> 0.0564 30 C24 6.4898 -8.3488 1.9880 C.3 1 <0> -0.1113 31 C25 5.2399 -9.0861 1.4965 C.3 1 <0> -0.0796 32 C26 4.0170 -8.3098 1.9556 C.2 1 <0> -0.0915 33 C27 2.9753 -8.9128 2.5283 C.2 1 <0> -0.1794 34 O2 7.7297 -6.2869 1.7875 O.3 1 <0> -0.5674 35 C28 0.9592 -2.5360 2.6705 C.3 1 <0> -0.1477 36 H6 1.7233 1.7555 -0.1265 H 1 <0> 0.0584 37 H7 0.1422 2.0516 -0.8885 H 1 <0> 0.0538 38 H8 0.2918 2.0648 0.8851 H 1 <0> 0.0552 39 H9 -1.6675 0.2798 0.9834 H 1 <0> 0.1070 40 H10 -1.2540 -1.1666 -1.6526 H 1 <0> 0.1095 41 H11 -3.2133 -2.9516 -1.5543 H 1 <0> 0.0565 42 H12 -3.0636 -2.9385 0.2193 H 1 <0> 0.0588 43 H13 -4.6448 -2.6423 -0.5427 H 1 <0> 0.0614 44 H14 -2.5051 1.1943 -2.1139 H 1 <0> 0.0690 45 H15 -4.0900 1.5687 -2.8323 H 1 <0> 0.0548 46 H16 -3.8736 1.6411 -1.0670 H 1 <0> 0.0613 47 H17 -3.8582 -2.1390 -3.0709 H 1 <0> 0.0678 48 H18 -4.0810 -0.6388 -4.0025 H 1 <0> 0.0551 49 H19 -2.4961 -1.0132 -3.2841 H 1 <0> 0.0662 50 H20 -5.9111 -0.0735 -2.4157 H 1 <0> 0.3757 51 H21 2.8348 0.2023 0.1673 H 1 <0> 0.0684 52 H22 3.0143 0.0899 1.9417 H 1 <0> 0.0635 53 H23 3.9877 -1.8474 0.1956 H 1 <0> 0.0637 54 H24 3.4712 -2.2219 1.8730 H 1 <0> 0.0702 55 H25 -1.3359 -2.0628 1.1708 H 1 <0> 0.0717 56 H26 -0.5409 -2.3565 -0.3996 H 1 <0> 0.0760 57 H27 -0.5188 -4.2416 2.0074 H 1 <0> 0.0648 58 H28 -1.4740 -4.4658 0.5292 H 1 <0> 0.0618 59 H29 0.6729 -5.8129 0.6486 H 1 <0> 0.0697 60 H30 0.4938 -4.7997 -0.8000 H 1 <0> 0.0695 61 H31 3.9322 -4.2008 1.2772 H 1 <0> 0.1180 62 H32 2.0511 -6.7271 1.0447 H 1 <0> 0.1184 63 H33 5.3096 -5.1236 1.6383 H 1 <0> 0.0766 64 H34 5.4575 -6.0713 3.1409 H 1 <0> 0.0815 65 H35 7.3799 -8.8712 1.6375 H 1 <0> 0.0742 66 H36 6.4908 -8.3242 3.0777 H 1 <0> 0.0711 67 H37 5.2534 -9.1464 0.4082 H 1 <0> 0.0770 68 H38 5.2155 -10.0901 1.9201 H 1 <0> 0.0779 69 H39 2.1204 -8.3320 2.8416 H 1 <0> 0.1007 70 H40 2.9861 -9.9822 2.6789 H 1 <0> 0.1043 71 H41 7.8058 -5.3759 1.4720 H 1 <0> 0.3784 72 H42 0.1533 -2.1353 3.2854 H 1 <0> 0.0505 73 H43 0.9155 -3.6251 2.6789 H 1 <0> 0.0654 74 H44 1.9187 -2.2078 3.0702 H 1 <0> 0.0528 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 12 1 21 10 44 1 22 10 45 1 23 10 46 1 24 11 47 1 25 11 48 1 26 11 49 1 27 12 50 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 16 53 1 36 16 54 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 35 1 42 20 21 1 43 20 55 1 44 20 56 1 45 21 22 1 46 21 57 1 47 21 58 1 48 22 23 1 49 22 59 1 50 22 60 1 51 23 24 2 52 24 25 1 53 24 61 1 54 25 26 2 55 25 62 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 63 1 60 27 64 1 61 28 29 1 62 28 30 1 63 28 34 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 67 1 69 31 68 1 70 32 33 2 71 33 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC59725434 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7801 1.7652 -1.2293 C.3 1 <0> -0.1247 2 C2 0.7638 0.2831 -0.9566 C.2 1 <0> -0.1155 3 C3 1.1564 -0.1731 0.2069 C.2 1 <0> -0.1614 4 C4 1.5068 0.7876 1.3138 C.3 1 <0> 0.1015 5 O1 0.8871 0.3610 2.5288 O.3 1 <0> -0.5713 6 C5 0.2958 -0.6740 -2.0224 C.3 1 <0> -0.0771 7 C6 -1.2283 -0.7953 -1.9653 C.3 1 <0> -0.1021 8 C7 -1.6963 -1.7525 -3.0311 C.2 1 <0> -0.0720 9 C8 -2.6317 -1.3735 -3.9043 C.2 1 <0> -0.2256 10 C9 -3.3148 -0.0396 -3.7452 C.3 1 <0> -0.1133 11 C10 -2.9939 -2.2526 -5.0157 C.2 1 <0> 0.3712 12 O2 -3.8443 -1.9080 -5.8095 O.2 1 <0> -0.4600 13 H1 1.7789 2.1585 -1.0399 H 1 <0> 0.0673 14 H2 0.5095 1.9462 -2.2696 H 1 <0> 0.0648 15 H3 0.0637 2.2628 -0.5757 H 1 <0> 0.0692 16 H4 1.2290 -1.2378 0.3729 H 1 <0> 0.1155 17 H5 2.5885 0.8106 1.4462 H 1 <0> 0.0533 18 H6 1.1512 1.7851 1.0553 H 1 <0> 0.0550 19 H7 1.0699 0.9342 3.2858 H 1 <0> 0.3817 20 H8 0.5942 -0.3010 -3.0021 H 1 <0> 0.0734 21 H9 0.7447 -1.6529 -1.8541 H 1 <0> 0.0733 22 H10 -1.5267 -1.1683 -0.9856 H 1 <0> 0.0845 23 H11 -1.6773 0.1836 -2.1336 H 1 <0> 0.0817 24 H12 -1.2747 -2.7451 -3.0883 H 1 <0> 0.1239 25 H13 -2.7110 0.7362 -4.2158 H 1 <0> 0.0679 26 H14 -4.2955 -0.0748 -4.2198 H 1 <0> 0.0705 27 H15 -3.4321 0.1843 -2.6849 H 1 <0> 0.0685 28 H16 -2.5043 -3.2085 -5.1297 H 1 <0> 0.0995 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 19 1 13 6 7 1 14 6 20 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 2 20 8 24 1 21 9 10 1 22 9 11 1 23 10 25 1 24 10 26 1 25 10 27 1 26 11 12 2 27 11 28 1 @MOLECULE ZINC40164337 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1528 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0545 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0782 4 C3 -1.1897 -1.3875 0.0375 C.2 1 <0> -0.1402 5 C4 -1.4220 -2.2863 -0.8868 C.2 1 <0> -0.1504 6 C5 -2.6883 -3.1022 -0.8431 C.3 1 <0> -0.0449 7 H2 -3.2817 -2.8060 0.0219 H 1 <0> 0.0772 8 C6 -2.3349 -4.5869 -0.7349 C.3 1 <0> -0.1432 9 C7 -3.4944 -2.8616 -2.1211 C.3 1 <0> 0.1338 10 C8 -3.7408 -1.3615 -2.2938 C.3 1 <0> -0.1773 11 C9 -2.7125 -3.3919 -3.3246 C.3 1 <0> -0.1820 12 O1 -4.7472 -3.5427 -2.0294 O.3 1 <0> -0.5612 13 C10 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0671 14 H3 0.2964 -0.5317 2.1468 H 1 <0> 0.0727 15 C11 1.3128 -2.2994 1.3655 C.3 1 <0> -0.1166 16 C12 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1174 17 C13 3.1604 -0.9133 2.0549 C.3 1 <0> -0.0597 18 H4 2.9173 -0.8769 3.1168 H 1 <0> 0.0852 19 C14 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0516 20 C15 2.2015 1.3600 1.8373 C.3 1 <0> -0.1082 21 C16 3.5883 1.9665 1.5650 C.3 1 <0> -0.1188 22 C17 4.7064 1.1167 2.1657 C.3 1 <0> -0.0903 23 C18 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0788 24 C19 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1446 25 C20 6.8394 -0.5044 1.0783 C.2 1 <0> -0.1087 26 C21 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0894 27 C22 7.6337 -2.7092 0.2017 C.3 1 <0> -0.1141 28 C23 8.8076 -3.5171 0.7643 C.3 1 <0> 0.1083 29 H5 8.8135 -3.4387 1.8515 H 1 <0> 0.0565 30 C24 10.1244 -2.9735 0.2084 C.3 1 <0> -0.1114 31 C25 10.3642 -1.5551 0.7354 C.3 1 <0> -0.0797 32 C26 9.1839 -0.6892 0.3279 C.2 1 <0> -0.0915 33 C27 9.3504 0.5170 -0.2143 C.2 1 <0> -0.1794 34 O2 8.6645 -4.8881 0.3877 O.3 1 <0> -0.5674 35 C28 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1537 36 H6 0.6390 1.5032 -0.1460 H 1 <0> 0.0684 37 H7 -0.8511 1.0845 -1.0249 H 1 <0> 0.0523 38 H8 -0.8702 1.2093 0.7506 H 1 <0> 0.0549 39 H9 -1.9056 -1.2312 0.8308 H 1 <0> 0.1061 40 H10 -0.7061 -2.4425 -1.6802 H 1 <0> 0.1085 41 H11 -1.7415 -4.8831 -1.5999 H 1 <0> 0.0570 42 H12 -1.7606 -4.7582 0.1755 H 1 <0> 0.0537 43 H13 -3.2508 -5.1770 -0.7033 H 1 <0> 0.0630 44 H14 -2.7852 -0.8420 -2.3638 H 1 <0> 0.0689 45 H15 -4.3151 -1.1901 -3.2043 H 1 <0> 0.0553 46 H16 -4.2978 -0.9837 -1.4364 H 1 <0> 0.0614 47 H17 -2.5369 -4.4606 -3.2016 H 1 <0> 0.0679 48 H18 -3.2868 -3.2205 -4.2351 H 1 <0> 0.0557 49 H19 -1.7569 -2.8723 -3.3946 H 1 <0> 0.0664 50 H20 -5.3119 -3.4340 -2.8068 H 1 <0> 0.3759 51 H21 0.8732 -2.7612 2.2496 H 1 <0> 0.0626 52 H22 1.0027 -2.8361 0.4689 H 1 <0> 0.0674 53 H23 3.2015 -3.0812 2.1585 H 1 <0> 0.0635 54 H24 3.3223 -2.4155 0.4963 H 1 <0> 0.0698 55 H25 1.4308 1.9763 1.3745 H 1 <0> 0.0710 56 H26 2.0299 1.2965 2.9118 H 1 <0> 0.0628 57 H27 3.7383 2.0409 0.4879 H 1 <0> 0.0682 58 H28 3.6301 2.9660 1.9980 H 1 <0> 0.0623 59 H29 5.6665 1.4672 1.7871 H 1 <0> 0.0712 60 H30 4.6906 1.2178 3.2509 H 1 <0> 0.0710 61 H31 5.3457 -2.1359 1.0538 H 1 <0> 0.1185 62 H32 7.0129 0.5327 1.3246 H 1 <0> 0.1185 63 H33 6.7000 -3.0683 0.6345 H 1 <0> 0.0767 64 H34 7.6012 -2.8153 -0.8826 H 1 <0> 0.0816 65 H35 10.9442 -3.6199 0.5217 H 1 <0> 0.0743 66 H36 10.0768 -2.9523 -0.8804 H 1 <0> 0.0711 67 H37 10.4503 -1.5767 1.8218 H 1 <0> 0.0771 68 H38 11.2795 -1.1522 0.3019 H 1 <0> 0.0780 69 H39 8.4899 1.1081 -0.4911 H 1 <0> 0.1008 70 H40 10.3458 0.9032 -0.3769 H 1 <0> 0.1044 71 H41 7.8521 -5.3019 0.7102 H 1 <0> 0.3785 72 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0612 73 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0628 74 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0541 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 39 1 10 5 6 1 11 5 40 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 41 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 11 1 20 9 12 1 21 10 44 1 22 10 45 1 23 10 46 1 24 11 47 1 25 11 48 1 26 11 49 1 27 12 50 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 16 53 1 36 16 54 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 35 1 42 20 21 1 43 20 55 1 44 20 56 1 45 21 22 1 46 21 57 1 47 21 58 1 48 22 23 1 49 22 59 1 50 22 60 1 51 23 24 2 52 24 25 1 53 24 61 1 54 25 26 2 55 25 62 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 63 1 60 27 64 1 61 28 29 1 62 28 30 1 63 28 34 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 67 1 69 31 68 1 70 32 33 2 71 33 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC00113389 32 32 0 0 0 SMALL USER_CHARGES 2,2-dichloro-N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide @ATOM 1 C1 -5.6913 1.2825 0.3695 C.ar 1 <0> -0.1085 2 C2 -6.8946 0.6027 0.3409 C.ar 1 <0> -0.0466 3 C3 -7.2332 -0.1571 -0.7632 C.ar 1 <0> -0.0424 4 C4 -6.3708 -0.2328 -1.8409 C.ar 1 <0> -0.0490 5 C5 -5.1699 0.4512 -1.8145 C.ar 1 <0> -0.1108 6 C6 -4.8313 1.2110 -0.7103 C.ar 1 <0> -0.0694 7 C7 -3.5218 1.9563 -0.6814 C.3 1 <0> 0.1441 8 H1 -3.1951 2.1566 -1.7018 H 1 <0> 0.1331 9 C8 -2.4682 1.1086 0.0344 C.3 1 <0> 0.1231 10 H2 -2.8189 0.8634 1.0369 H 1 <0> 0.1108 11 C9 -1.1596 1.8955 0.1302 C.3 1 <0> 0.0673 12 O1 -0.7538 2.3059 -1.1771 O.3 1 <0> -0.5679 13 N1 -2.2411 -0.1269 -0.7193 N.am 1 <0> -0.7030 14 C10 -1.7776 -1.2247 -0.0898 C.2 1 <0> 0.5143 15 O2 -1.5484 -1.1898 1.1007 O.2 1 <0> -0.4917 16 C11 -1.5498 -2.4975 -0.8639 C.3 1 <0> 0.0228 17 Cl1 -0.4476 -2.1676 -2.2521 Cl 1 <0> -0.0997 18 Cl2 -0.8025 -3.7325 0.2165 Cl 1 <0> -0.0779 19 O3 -3.6925 3.1922 0.0154 O.3 1 <0> -0.5312 20 N2 -8.5190 -0.8899 -0.7913 N.pl3 1 <0> 0.0250 21 O4 -8.8171 -1.5596 -1.7639 O.2 1 <0> -0.1542 22 O5 -9.2788 -0.8232 0.1583 O.3 1 <0> -0.1546 23 H3 -5.4248 1.8725 1.2340 H 1 <0> 0.1468 24 H4 -7.5683 0.6616 1.1831 H 1 <0> 0.1575 25 H5 -6.6352 -0.8266 -2.7033 H 1 <0> 0.1579 26 H6 -4.4959 0.3918 -2.6563 H 1 <0> 0.1485 27 H7 -1.3093 2.7747 0.7569 H 1 <0> 0.0667 28 H8 -0.3871 1.2639 0.5688 H 1 <0> 0.0580 29 H9 0.0706 2.8111 -1.1926 H 1 <0> 0.3869 30 H10 -2.4244 -0.1548 -1.6714 H 1 <0> 0.4083 31 H11 -2.5032 -2.8709 -1.2377 H 1 <0> 0.1578 32 H12 -3.8939 3.0891 0.9556 H 1 <0> 0.3779 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 29 1 23 13 14 am 24 13 30 1 25 14 15 2 26 14 16 1 27 16 17 1 28 16 18 1 29 16 31 1 30 19 32 1 31 20 21 2 32 20 22 1 @MOLECULE ZINC01634211 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3804 0.0096 C.ar 1 <0> -0.0814 2 C2 1.1685 2.0962 0.0022 C.ar 1 <0> -0.1305 3 C3 2.3775 1.4343 -0.0129 C.ar 1 <0> -0.0572 4 C4 2.4050 0.0354 -0.0206 C.ar 1 <0> -0.1724 5 C5 1.2030 -0.6806 -0.0130 C.ar 1 <0> -0.0732 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1308 7 C7 3.6939 -0.6804 -0.0372 C.2 1 <0> 0.3366 8 O1 4.7348 -0.0560 -0.0442 O.2 1 <0> -0.4002 9 C8 3.7187 -2.1692 -0.0454 C.2 1 <0> 0.3122 10 O2 4.7745 -2.7556 -0.0590 O.2 1 <0> -0.3960 11 H1 -0.9608 1.9047 0.0260 H 1 <0> 0.1307 12 H2 1.1456 3.1759 0.0078 H 1 <0> 0.1324 13 H3 3.3012 1.9940 -0.0191 H 1 <0> 0.1353 14 H4 1.2160 -1.7605 -0.0192 H 1 <0> 0.1356 15 H5 -0.9266 -0.5553 0.0079 H 1 <0> 0.1337 16 H6 2.7925 -2.7247 -0.0392 H 1 <0> 0.1252 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 16 1 @MOLECULE ZINC00113382 32 32 0 0 0 SMALL USER_CHARGES 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide @ATOM 1 C1 1.8519 -0.1403 -1.7478 C.ar 1 <0> -0.1166 2 C2 2.5289 -0.5311 -2.8879 C.ar 1 <0> -0.0474 3 C3 3.3903 0.3488 -3.5160 C.ar 1 <0> -0.0423 4 C4 3.5708 1.6212 -3.0070 C.ar 1 <0> -0.0467 5 C5 2.8899 2.0138 -1.8699 C.ar 1 <0> -0.1055 6 C6 2.0284 1.1339 -1.2418 C.ar 1 <0> -0.0684 7 C7 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1415 8 H1 1.1856 2.6471 0.0050 H 1 <0> 0.1339 9 C8 2.0636 1.1140 1.2377 C.3 1 <0> 0.1199 10 H2 3.0180 1.6389 1.2773 H 1 <0> 0.1178 11 C9 1.2513 1.4372 2.4933 C.3 1 <0> 0.0691 12 O1 -0.0445 0.8440 2.3882 O.3 1 <0> -0.5537 13 N1 2.3027 -0.3297 1.1689 N.am 1 <0> -0.7085 14 C10 3.3465 -0.8720 1.8269 C.2 1 <0> 0.5147 15 O2 4.0878 -0.1647 2.4759 O.2 1 <0> -0.4892 16 C11 3.5925 -2.3571 1.7562 C.3 1 <0> 0.0215 17 Cl1 4.9598 -2.7924 2.8479 Cl 1 <0> -0.0769 18 Cl2 2.1066 -3.2377 2.2736 Cl 1 <0> -0.0999 19 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5155 20 N2 4.1199 -0.0718 -4.7333 N.pl3 1 <0> 0.0249 21 O4 4.8792 0.7034 -5.2865 O.2 1 <0> -0.1539 22 O5 3.9608 -1.1930 -5.1818 O.3 1 <0> -0.1544 23 H3 1.1822 -0.8292 -1.2545 H 1 <0> 0.1407 24 H4 2.3881 -1.5254 -3.2854 H 1 <0> 0.1579 25 H5 4.2441 2.3086 -3.4975 H 1 <0> 0.1581 26 H6 3.0312 3.0079 -1.4720 H 1 <0> 0.1522 27 H7 1.7631 1.0392 3.3695 H 1 <0> 0.0557 28 H8 1.1492 2.5179 2.5918 H 1 <0> 0.0611 29 H9 -0.6154 1.0083 3.1512 H 1 <0> 0.3806 30 H10 1.7098 -0.8954 0.6499 H 1 <0> 0.4012 31 H11 3.8420 -2.6357 0.7324 H 1 <0> 0.1570 32 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3708 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 1 17 9 11 1 18 9 13 1 19 11 12 1 20 11 27 1 21 11 28 1 22 12 29 1 23 13 14 am 24 13 30 1 25 14 15 2 26 14 16 1 27 16 17 1 28 16 18 1 29 16 31 1 30 19 32 1 31 20 21 2 32 20 22 1 @MOLECULE ZINC19594589 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1376 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0157 3 H1 -0.8731 -0.4913 0.4318 H 1 <0> 0.1324 4 C3 0.7052 -0.7011 -1.1645 C.3 1 <0> -0.5935 5 H2 1.1572 -0.0740 -1.9329 H 1 <0> 0.0980 6 O1 1.2662 -0.6537 0.1509 O.3 1 <0> -0.3277 7 P1 0.0222 -2.2900 -1.7408 P.3 1 <0> 2.2684 8 O2 0.0493 -3.3126 -0.5830 O.2 1 <0> -1.0852 9 O3 -1.4348 -2.0838 -2.2118 O.3 1 <0> -1.0847 10 O4 0.9089 -2.8426 -2.9657 O.3 1 <0> -0.9024 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0585 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0731 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0707 14 H6 0.6025 -3.6871 -3.3236 H 1 <0> 0.4145 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 6 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 10 14 1 @MOLECULE ZINC13516321 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0830 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5858 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.0901 4 C3 0.0000 -0.6895 -1.2002 C.ar 1 <0> 0.5013 5 C4 -0.0151 0.0033 -2.4229 C.ar 1 <0> -0.1084 6 C5 -0.0159 -0.7472 -3.6106 C.ar 1 <0> 0.3022 7 N2 -0.0322 0.1655 -4.6348 N.pl3 1 <0> -0.5796 8 H1 -0.0374 -0.0365 -5.5835 H 1 <0> 0.4315 9 C6 -0.0407 1.4082 -4.0746 C.2 1 <0> 0.2497 10 N3 -0.0306 1.3109 -2.7769 N.2 1 <0> -0.4631 11 N4 -0.0022 -2.0743 -3.5361 N.ar 1 <0> -0.5658 12 C7 0.0121 -2.6805 -2.3680 C.ar 1 <0> 0.3676 13 N5 0.0179 -2.0180 -1.2254 N.ar 1 <0> -0.5925 14 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0562 15 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.1017 16 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0703 17 H5 -0.9979 -0.9406 1.5900 H 1 <0> 0.0562 18 H6 0.5496 -1.6879 1.1262 H 1 <0> 0.0835 19 H7 0.5371 -0.1514 2.0246 H 1 <0> 0.0704 20 H8 -0.0539 2.3365 -4.6264 H 1 <0> 0.2264 21 H9 0.0227 -3.7602 -2.3428 H 1 <0> 0.2051 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 3 17 1 8 3 18 1 9 3 19 1 10 4 13 ar 11 4 5 ar 12 5 10 1 13 5 6 ar 14 6 7 1 15 6 11 ar 16 7 8 1 17 7 9 1 18 9 10 2 19 9 20 1 20 11 12 ar 21 12 13 ar 22 12 21 1 @MOLECULE ZINC14613439 48 47 0 0 0 SMALL USER_CHARGES (2S)-2-amino-5-[[(1R)-1-[[(2S)-2-amino-3-hydroxy-3-oxo-propyl]disulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid @ATOM 1 C1 4.0118 0.6861 4.5770 C.3 1 <0> -0.1160 2 C2 3.7329 0.6391 3.0734 C.3 1 <0> -0.1486 3 C3 2.3383 0.1191 2.8372 C.2 1 <0> 0.5220 4 O1 1.6366 -0.1841 3.7788 O.2 1 <0> -0.5187 5 N1 1.8709 -0.0091 1.5796 N.am 1 <0> -0.7078 6 C4 0.5152 -0.5146 1.3500 C.3 1 <0> 0.1300 7 H1 -0.1427 -0.1645 2.1454 H 1 <0> 0.1301 8 C5 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1121 9 S1 -0.0225 1.8097 0.0120 S.3 1 <0> -0.0780 10 S2 1.9596 2.3327 -0.0041 S.3 1 <0> -0.1732 11 C6 2.4063 2.3057 -1.7621 C.3 1 <0> -0.1186 12 C7 1.7250 3.4729 -2.4793 C.3 1 <0> -0.0143 13 H2 0.6502 3.4300 -2.3033 H 1 <0> 0.1458 14 C8 1.9958 3.3802 -3.9589 C.2 1 <0> 0.4587 15 O2 2.8572 4.0639 -4.4594 O.co2 1 <0> -0.6128 16 C9 0.5357 -2.0214 1.3417 C.2 1 <0> 0.4986 17 O3 1.5799 -2.6147 1.5109 O.2 1 <0> -0.5423 18 N2 -0.6064 -2.7098 1.1462 N.am 1 <0> -0.6962 19 C10 -0.5866 -4.1746 1.1381 C.3 1 <0> 0.0758 20 C11 -1.9812 -4.6946 0.9019 C.2 1 <0> 0.4591 21 O4 -2.8976 -3.9210 0.7553 O.co2 1 <0> -0.6346 22 C12 5.4277 1.2140 4.8169 C.3 1 <0> -0.0146 23 H3 5.5443 2.1786 4.3228 H 1 <0> 0.1382 24 C13 5.6592 1.3765 6.2971 C.2 1 <0> 0.4586 25 O5 6.2725 0.5340 6.9087 O.co2 1 <0> -0.6153 26 H4 3.2913 1.3463 5.0598 H 1 <0> 0.1201 27 H5 3.9224 -0.3168 4.9947 H 1 <0> 0.0938 28 H6 4.4535 -0.0211 2.5907 H 1 <0> 0.0852 29 H7 3.8224 1.6419 2.6558 H 1 <0> 0.1055 30 H8 2.4322 0.2334 0.8265 H 1 <0> 0.4042 31 H9 -1.0066 -0.3802 -0.1688 H 1 <0> 0.1505 32 H10 0.6600 -0.3541 -0.7934 H 1 <0> 0.1121 33 H11 3.4876 2.3982 -1.8636 H 1 <0> 0.1342 34 H12 2.0787 1.3656 -2.2058 H 1 <0> 0.1361 35 H13 2.0300 4.8572 -0.9863 H 1 <0> 0.4236 36 H14 3.2510 4.8058 -2.1143 H 1 <0> 0.4330 37 H15 -1.4416 -2.2353 1.0108 H 1 <0> 0.4074 38 H16 0.0713 -4.5247 0.3427 H 1 <0> 0.0750 39 H17 -0.2210 -4.5383 2.0984 H 1 <0> 0.0750 40 H18 7.3443 0.6184 4.3582 H 1 <0> 0.4321 41 H19 6.3163 -0.6401 4.7122 H 1 <0> 0.4373 42 O6 1.2802 2.5381 -4.7207 O.co2 1 <0> -0.6904 43 N3 2.2427 4.7580 -1.9776 N.4 1 <0> -0.6234 44 H20 1.7978 5.5259 -2.4941 H 1 <0> 0.4396 45 O7 -2.2052 -6.0172 0.8544 O.co2 1 <0> -0.7527 46 O8 5.1842 2.4571 6.9361 O.co2 1 <0> -0.7031 47 N4 6.3966 0.2619 4.2459 N.4 1 <0> -0.6282 48 H21 6.2008 0.1404 3.2453 H 1 <0> 0.4191 @BOND 1 1 2 1 2 1 22 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 30 1 12 6 7 1 13 6 8 1 14 6 16 1 15 8 9 1 16 8 31 1 17 8 32 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 33 1 22 11 34 1 23 12 13 1 24 12 14 1 25 12 43 1 26 14 15 2 27 14 42 1 28 16 17 2 29 16 18 am 30 18 19 1 31 18 37 1 32 19 20 1 33 19 38 1 34 19 39 1 35 20 21 2 36 20 45 1 37 22 23 1 38 22 24 1 39 22 47 1 40 24 25 2 41 24 46 1 42 35 43 1 43 36 43 1 44 40 47 1 45 41 47 1 46 43 44 1 47 47 48 1 @MOLECULE ZINC08219973 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2065 1.5132 0.1145 C.3 1 <0> -0.1533 2 C2 0.0028 0.0010 0.0021 C.3 1 <0> -0.0864 3 H1 -1.0635 -0.2244 0.0211 H 1 <0> 0.0743 4 C3 0.6922 -0.6953 1.1772 C.3 1 <0> -0.1170 5 C4 0.0063 -0.2905 2.4835 C.3 1 <0> -0.1213 6 C5 0.6957 -0.9867 3.6586 C.3 1 <0> -0.1152 7 C6 0.0098 -0.5819 4.9649 C.3 1 <0> -0.0980 8 C7 0.6168 -1.3722 6.1259 C.3 1 <0> -0.1490 9 C8 0.2137 0.9153 5.2054 C.3 1 <0> -0.1492 10 C9 0.6063 -0.4986 -1.3121 C.3 1 <0> -0.0680 11 H2 1.6563 -0.2135 -1.3773 H 1 <0> 0.0768 12 C10 0.4602 -2.0371 -1.4192 C.3 1 <0> -0.1183 13 C11 -0.3312 -2.3120 -2.7271 C.3 1 <0> -0.1187 14 C12 -0.0549 -1.0587 -3.5647 C.3 1 <0> -0.0707 15 H3 0.9542 -1.0915 -3.9755 H 1 <0> 0.0946 16 C13 -0.1692 0.0656 -2.4979 C.3 1 <0> -0.0498 17 C14 0.3718 1.3393 -3.1171 C.3 1 <0> 0.1180 18 H4 0.3728 2.1399 -2.3774 H 1 <0> 0.0560 19 C15 -0.5558 1.7088 -4.2870 C.3 1 <0> -0.1526 20 C16 -0.6420 0.5777 -5.3057 C.3 1 <0> -0.0638 21 H5 0.3403 0.4328 -5.7553 H 1 <0> 0.0914 22 C17 -1.0610 -0.7592 -4.6601 C.3 1 <0> -0.0669 23 H6 -2.0560 -0.6543 -4.2276 H 1 <0> 0.0853 24 C18 -1.0472 -1.8687 -5.7126 C.3 1 <0> 0.1132 25 H7 -1.3420 -2.8111 -5.2510 H 1 <0> 0.0530 26 C19 -2.0290 -1.5206 -6.8332 C.3 1 <0> -0.1508 27 C20 -1.6154 -0.1986 -7.4832 C.3 1 <0> -0.0660 28 H8 -2.3134 0.0479 -8.2833 H 1 <0> 0.0620 29 C21 -1.6405 0.9388 -6.4064 C.3 1 <0> -0.0509 30 C22 -1.2237 2.2591 -7.0584 C.3 1 <0> -0.1076 31 C23 0.1793 2.1123 -7.6511 C.3 1 <0> -0.1513 32 C24 0.1743 1.0034 -8.7054 C.3 1 <0> 0.1050 33 H9 -0.5284 1.2592 -9.4984 H 1 <0> 0.0448 34 C25 -0.2045 -0.3350 -8.0599 C.3 1 <0> -0.1355 35 O1 1.4852 0.8649 -9.2570 O.3 1 <0> -0.5686 36 C26 -3.0388 1.0813 -5.8018 C.3 1 <0> -0.1480 37 O2 0.2690 -1.9949 -6.2546 O.3 1 <0> -0.5477 38 O3 1.6996 1.1203 -3.5980 O.3 1 <0> -0.5552 39 C27 -1.6361 0.2623 -2.1102 C.3 1 <0> -0.1544 40 H10 1.2731 1.7341 0.1548 H 1 <0> 0.0524 41 H11 -0.2338 2.0046 -0.7531 H 1 <0> 0.0581 42 H12 -0.2746 1.8782 1.0219 H 1 <0> 0.0530 43 H13 0.6235 -1.7757 1.0504 H 1 <0> 0.0634 44 H14 1.7407 -0.3993 1.2105 H 1 <0> 0.0588 45 H15 0.0750 0.7900 2.6103 H 1 <0> 0.0651 46 H16 -1.0422 -0.5864 2.4502 H 1 <0> 0.0579 47 H17 0.6270 -2.0671 3.5318 H 1 <0> 0.0596 48 H18 1.7442 -0.6907 3.6919 H 1 <0> 0.0603 49 H19 -1.0566 -0.7971 4.8972 H 1 <0> 0.0674 50 H20 1.6832 -1.1570 6.1936 H 1 <0> 0.0536 51 H21 0.1282 -1.0838 7.0566 H 1 <0> 0.0532 52 H22 0.4716 -2.4388 5.9546 H 1 <0> 0.0533 53 H23 -0.2187 1.4783 4.3783 H 1 <0> 0.0560 54 H24 -0.2749 1.2037 6.1361 H 1 <0> 0.0518 55 H25 1.2801 1.1304 5.2731 H 1 <0> 0.0532 56 H26 1.4439 -2.5036 -1.4722 H 1 <0> 0.0605 57 H27 -0.0908 -2.4213 -0.5608 H 1 <0> 0.0640 58 H28 0.0489 -3.2023 -3.2281 H 1 <0> 0.0611 59 H29 -1.3968 -2.4101 -2.5197 H 1 <0> 0.0610 60 H30 -1.5532 1.9167 -3.8995 H 1 <0> 0.0738 61 H31 -0.1717 2.6028 -4.7782 H 1 <0> 0.0628 62 H32 -2.0203 -2.3121 -7.5826 H 1 <0> 0.0641 63 H33 -3.0328 -1.4234 -6.4195 H 1 <0> 0.0735 64 H34 -1.9284 2.5119 -7.8505 H 1 <0> 0.0597 65 H35 -1.2205 3.0499 -6.3082 H 1 <0> 0.0662 66 H36 0.4782 3.0526 -8.1143 H 1 <0> 0.0582 67 H37 0.8835 1.8574 -6.8591 H 1 <0> 0.0759 68 H38 0.4927 -0.5825 -7.2594 H 1 <0> 0.1316 69 H39 -0.1934 -1.1268 -8.8089 H 1 <0> 0.0578 70 H40 1.8179 1.6651 -9.6861 H 1 <0> 0.3720 71 H41 -3.0300 1.8681 -5.0474 H 1 <0> 0.0574 72 H42 -3.7496 1.3386 -6.5869 H 1 <0> 0.0525 73 H43 -3.3328 0.1386 -5.3401 H 1 <0> 0.0598 74 H44 0.3520 -2.6818 -6.9301 H 1 <0> 0.3738 75 H45 2.1032 1.8983 -4.0065 H 1 <0> 0.3722 76 H46 -1.7098 1.0404 -1.3504 H 1 <0> 0.0611 77 H47 -2.2079 0.5580 -2.9898 H 1 <0> 0.0623 78 H48 -2.0356 -0.6713 -1.7141 H 1 <0> 0.0617 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 1 15 6 47 1 16 6 48 1 17 7 8 1 18 7 9 1 19 7 49 1 20 8 50 1 21 8 51 1 22 8 52 1 23 9 53 1 24 9 54 1 25 9 55 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 56 1 31 12 57 1 32 13 14 1 33 13 58 1 34 13 59 1 35 14 15 1 36 14 22 1 37 14 16 1 38 16 17 1 39 16 39 1 40 17 18 1 41 17 19 1 42 17 38 1 43 19 20 1 44 19 60 1 45 19 61 1 46 20 21 1 47 20 29 1 48 20 22 1 49 22 23 1 50 22 24 1 51 24 25 1 52 24 26 1 53 24 37 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 34 1 59 27 29 1 60 29 30 1 61 29 36 1 62 30 31 1 63 30 64 1 64 30 65 1 65 31 32 1 66 31 66 1 67 31 67 1 68 32 33 1 69 32 34 1 70 32 35 1 71 34 68 1 72 34 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 36 73 1 77 37 74 1 78 38 75 1 79 39 76 1 80 39 77 1 81 39 78 1 @MOLECULE ZINC01731762 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1694 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5025 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5552 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6982 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0739 6 H1 -0.2950 -2.5073 -0.5981 H 1 <0> 0.0827 7 C4 -2.4420 -2.6831 -0.5987 C.3 1 <0> -0.0940 8 C5 -2.5290 -2.2714 -2.0697 C.3 1 <0> -0.1394 9 C6 -3.8155 -2.7879 -2.6607 C.2 1 <0> 0.5148 10 O2 -4.5868 -3.4229 -1.9730 O.2 1 <0> -0.5390 11 N2 -4.1088 -2.5443 -3.9534 N.am 1 <0> -0.8627 12 C7 -0.9918 -2.6668 1.4127 C.2 1 <0> 0.4922 13 O3 -1.4412 -2.0190 2.3427 O.co2 1 <0> -0.6911 14 O4 -0.4259 -3.7257 1.6245 O.co2 1 <0> -0.6937 15 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0846 16 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0791 17 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0845 18 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3919 19 H6 -2.4656 -3.7702 -0.5237 H 1 <0> 0.0834 20 H7 -3.2870 -2.2629 -0.0532 H 1 <0> 0.0727 21 H8 -2.5055 -1.1842 -2.1447 H 1 <0> 0.0909 22 H9 -1.6841 -2.6916 -2.6152 H 1 <0> 0.0934 23 H10 -3.4919 -2.0365 -4.5033 H 1 <0> 0.3995 24 H11 -4.9369 -2.8769 -4.3338 H 1 <0> 0.3965 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 12 1 12 7 8 1 13 7 19 1 14 7 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 2 19 9 11 am 20 11 23 1 21 11 24 1 22 12 13 2 23 12 14 1 @MOLECULE ZINC05112922 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1224 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1854 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4863 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6965 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.6795 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0134 7 N1 1.3968 3.5242 0.0076 N.4 1 <0> -0.5088 8 C5 2.7749 4.0327 -0.0028 C.3 1 <0> -0.0052 9 C6 2.7542 5.5625 0.0056 C.3 1 <0> -0.1873 10 C7 4.1896 6.0921 -0.0052 C.3 1 <0> -0.0020 11 N2 4.1697 7.5609 0.0029 N.4 1 <0> -0.6379 12 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0863 13 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0863 14 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0688 15 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0688 16 H5 1.9439 1.6943 0.8826 H 1 <0> 0.1299 17 H6 1.9269 1.7038 -0.8972 H 1 <0> 0.1299 18 H7 0.9088 3.8584 -0.8098 H 1 <0> 0.4306 19 H8 3.3021 3.6716 0.8803 H 1 <0> 0.1403 20 H9 3.2851 3.6811 -0.8996 H 1 <0> 0.1403 21 H10 2.2270 5.9236 -0.8774 H 1 <0> 0.1117 22 H11 2.2440 5.9140 0.9024 H 1 <0> 0.1117 23 H12 4.7168 5.7310 0.8778 H 1 <0> 0.1445 24 H13 4.6998 5.7406 -0.9020 H 1 <0> 0.1446 25 H14 3.6817 7.8952 -0.8146 H 1 <0> 0.4397 26 H15 3.6974 7.8863 0.8330 H 1 <0> 0.4397 27 H16 0.9245 3.8496 0.8378 H 1 <0> 0.4306 28 H17 5.1163 7.9102 -0.0043 H 1 <0> 0.4483 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 16 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 27 1 16 8 9 1 17 8 19 1 18 8 20 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 11 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 28 1 @MOLECULE ZINC03649919 23 22 0 0 0 SMALL USER_CHARGES 3-hydroxy-5-methyl-hexanoic acid @ATOM 1 C1 4.2685 7.0262 0.5007 C.3 1 <0> -0.1451 2 C2 4.2064 5.5033 0.3674 C.3 1 <0> -0.0949 3 C3 4.9167 4.8576 1.5588 C.3 1 <0> -0.1493 4 C4 2.7444 5.0530 0.3401 C.3 1 <0> -0.1480 5 C5 2.6788 3.5501 0.0611 C.3 1 <0> 0.1235 6 H1 3.2607 3.0154 0.8119 H 1 <0> 0.0978 7 C6 1.2226 3.0840 0.1174 C.3 1 <0> -0.1932 8 C7 1.1684 1.5857 -0.0352 C.2 1 <0> 0.4594 9 O1 2.1898 0.9554 -0.1746 O.co2 1 <0> -0.6255 10 O2 3.2147 3.2826 -1.2363 O.3 1 <0> -0.5452 11 H2 5.3087 7.3417 0.5818 H 1 <0> 0.0500 12 H3 3.8167 7.4866 -0.3779 H 1 <0> 0.0502 13 H4 3.7245 7.3353 1.3932 H 1 <0> 0.0504 14 H5 4.6976 5.1991 -0.5569 H 1 <0> 0.0762 15 H6 4.8724 3.7727 1.4638 H 1 <0> 0.0626 16 H7 5.9583 5.1784 1.5782 H 1 <0> 0.0486 17 H8 4.4255 5.1618 2.4831 H 1 <0> 0.0497 18 H9 2.2129 5.5917 -0.4444 H 1 <0> 0.0593 19 H10 2.2811 5.2642 1.3038 H 1 <0> 0.0659 20 H11 0.6598 3.5520 -0.6902 H 1 <0> 0.0640 21 H12 0.7871 3.3676 1.0756 H 1 <0> 0.0693 22 H13 2.7449 3.7270 -1.9552 H 1 <0> 0.3572 23 O3 -0.0144 0.9515 -0.0161 O.co2 1 <0> -0.7830 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 14 1 8 3 15 1 9 3 16 1 10 3 17 1 11 4 5 1 12 4 18 1 13 4 19 1 14 5 6 1 15 5 7 1 16 5 10 1 17 7 8 1 18 7 20 1 19 7 21 1 20 8 9 2 21 8 23 1 22 10 22 1 @MOLECULE ZINC04096168 35 37 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 0.8479 5.5812 -1.2716 C.ar 1 <0> -0.0535 2 C2 0.4931 6.8480 -1.6931 C.ar 1 <0> -0.1496 3 C3 1.0088 7.9624 -1.0474 C.ar 1 <0> 0.1148 4 C4 1.8753 7.8013 0.0240 C.ar 1 <0> -0.1481 5 C5 2.2225 6.5323 0.4452 C.ar 1 <0> -0.0901 6 C6 1.7072 5.4233 -0.2000 C.ar 1 <0> -0.0992 7 C7 2.0876 4.0401 0.2617 C.3 1 <0> 0.1481 8 H1 2.3693 4.0689 1.3142 H 1 <0> 0.0976 9 C8 3.2649 3.5219 -0.5743 C.3 1 <0> 0.0477 10 H2 4.0955 4.2252 -0.5159 H 1 <0> 0.0791 11 C9 3.6959 2.1663 -0.0091 C.3 1 <0> 0.1334 12 H3 4.1945 2.3147 0.9488 H 1 <0> 0.0773 13 C10 2.4853 1.2890 0.1862 C.ar 1 <0> -0.2018 14 C11 2.6697 -0.0818 0.3288 C.ar 1 <0> 0.1864 15 C12 1.5808 -0.9173 0.5151 C.ar 1 <0> -0.2117 16 C13 0.3011 -0.3844 0.5607 C.ar 1 <0> 0.1676 17 C14 0.1164 0.9807 0.4177 C.ar 1 <0> -0.1922 18 C15 1.2089 1.8206 0.2281 C.ar 1 <0> 0.1865 19 O1 0.9832 3.1524 0.0826 O.3 1 <0> -0.2918 20 O2 -0.7698 -1.2004 0.7449 O.3 1 <0> -0.4924 21 O3 3.9236 -0.6039 0.2857 O.3 1 <0> -0.4862 22 O4 4.5977 1.5360 -0.9209 O.3 1 <0> -0.5497 23 O5 2.8583 3.3688 -1.9357 O.3 1 <0> -0.5373 24 O6 0.6654 9.2097 -1.4635 O.3 1 <0> -0.4995 25 H4 0.4504 4.7134 -1.7769 H 1 <0> 0.1351 26 H5 -0.1816 6.9708 -2.5274 H 1 <0> 0.1313 27 H6 2.2784 8.6672 0.5280 H 1 <0> 0.1325 28 H7 2.8973 6.4063 1.2790 H 1 <0> 0.1288 29 H8 1.7280 -1.9816 0.6250 H 1 <0> 0.1391 30 H9 -0.8808 1.3944 0.4492 H 1 <0> 0.1425 31 H10 -1.1528 -1.5381 -0.0763 H 1 <0> 0.3977 32 H11 4.2144 -0.8560 -0.6014 H 1 <0> 0.3986 33 H12 5.4370 2.0036 -1.0304 H 1 <0> 0.3833 34 H13 3.5513 3.0269 -2.5170 H 1 <0> 0.3829 35 H14 1.2531 9.5748 -2.1390 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC02558145 35 37 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 -0.5219 2.8680 1.6895 C.ar 1 <0> -0.0798 2 C2 -1.1811 3.3224 2.8153 C.ar 1 <0> -0.1483 3 C3 -2.0426 2.4785 3.5012 C.ar 1 <0> 0.1129 4 C4 -2.2438 1.1817 3.0513 C.ar 1 <0> -0.1456 5 C5 -1.5861 0.7338 1.9220 C.ar 1 <0> -0.0691 6 C6 -0.7284 1.5769 1.2399 C.ar 1 <0> -0.0887 7 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1462 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0997 9 C8 -0.7303 1.5997 -1.2467 C.3 1 <0> 0.0916 10 H2 -0.6634 2.6869 -1.2890 H 1 <0> 0.0816 11 C9 -0.0458 0.9922 -2.4738 C.3 1 <0> 0.1286 12 H3 -0.3979 1.4977 -3.3730 H 1 <0> 0.0735 13 C10 1.4482 1.1595 -2.3565 C.ar 1 <0> -0.2410 14 C11 2.2270 1.0246 -3.5004 C.ar 1 <0> 0.1677 15 C12 3.6029 1.1676 -3.4294 C.ar 1 <0> -0.2027 16 C13 4.2063 1.4460 -2.2119 C.ar 1 <0> 0.1688 17 C14 3.4312 1.5813 -1.0722 C.ar 1 <0> -0.1856 18 C15 2.0491 1.4400 -1.1426 C.ar 1 <0> 0.1806 19 O1 1.3253 1.5851 -0.0021 O.3 1 <0> -0.2953 20 O2 5.5559 1.5862 -2.1376 O.3 1 <0> -0.4911 21 O3 1.6359 0.7518 -4.6932 O.3 1 <0> -0.4937 22 O4 -0.3636 -0.3987 -2.5548 O.3 1 <0> -0.5427 23 O5 -2.1023 1.2017 -1.2141 O.3 1 <0> -0.5344 24 O6 -2.6880 2.9213 4.6121 O.3 1 <0> -0.4997 25 H4 0.1522 3.5231 1.1578 H 1 <0> 0.1283 26 H5 -1.0231 4.3325 3.1633 H 1 <0> 0.1308 27 H6 -2.9136 0.5227 3.5837 H 1 <0> 0.1326 28 H7 -1.7424 -0.2757 1.5713 H 1 <0> 0.1306 29 H8 4.2045 1.0629 -4.3201 H 1 <0> 0.1414 30 H9 3.9019 1.7983 -0.1247 H 1 <0> 0.1446 31 H10 5.8653 2.4922 -2.2738 H 1 <0> 0.3989 32 H11 1.3833 1.5382 -5.1960 H 1 <0> 0.3972 33 H12 0.0346 -0.8497 -3.3119 H 1 <0> 0.3851 34 H13 -2.6151 1.4946 -1.9798 H 1 <0> 0.3844 35 H14 -2.2027 2.7713 5.4350 H 1 <0> 0.3926 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC04096169 35 37 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 2.9611 -0.3015 0.7937 C.ar 1 <0> -0.0786 2 C2 3.7117 -0.8205 1.8309 C.ar 1 <0> -0.1483 3 C3 3.8290 -0.1166 3.0206 C.ar 1 <0> 0.1139 4 C4 3.1969 1.1101 3.1632 C.ar 1 <0> -0.1458 5 C5 2.4526 1.6277 2.1209 C.ar 1 <0> -0.0688 6 C6 2.3368 0.9239 0.9364 C.ar 1 <0> -0.0908 7 C7 1.5238 1.4906 -0.1989 C.3 1 <0> 0.1461 8 H1 1.4874 2.5770 -0.1179 H 1 <0> 0.0942 9 C8 0.1002 0.9209 -0.1498 C.3 1 <0> 0.0545 10 H2 0.1288 -0.1547 -0.3238 H 1 <0> 0.0742 11 C9 -0.7266 1.5991 -1.2450 C.3 1 <0> 0.1341 12 H3 -0.9255 2.6326 -0.9616 H 1 <0> 0.1215 13 C10 0.0350 1.5730 -2.5460 C.ar 1 <0> -0.2481 14 C11 -0.6591 1.7916 -3.7308 C.ar 1 <0> 0.1850 15 C12 0.0097 1.7836 -4.9437 C.ar 1 <0> -0.2078 16 C13 1.3776 1.5566 -4.9766 C.ar 1 <0> 0.1697 17 C14 2.0695 1.3371 -3.7972 C.ar 1 <0> -0.1886 18 C15 1.3988 1.3435 -2.5786 C.ar 1 <0> 0.1730 19 O1 2.1142 1.1199 -1.4454 O.3 1 <0> -0.2947 20 O2 2.0377 1.5493 -6.1644 O.3 1 <0> -0.4914 21 O3 -1.9993 2.0141 -3.6986 O.3 1 <0> -0.4813 22 O4 -1.9649 0.9040 -1.4050 O.3 1 <0> -0.5405 23 O5 -0.4812 1.1868 1.1282 O.3 1 <0> -0.5429 24 O6 4.5615 -0.6280 4.0447 O.3 1 <0> -0.4995 25 H4 2.8653 -0.8514 -0.1308 H 1 <0> 0.1294 26 H5 4.2031 -1.7755 1.7172 H 1 <0> 0.1311 27 H6 3.2864 1.6599 4.0885 H 1 <0> 0.1329 28 H7 1.9603 2.5826 2.2315 H 1 <0> 0.1305 29 H8 -0.5328 1.9542 -5.8619 H 1 <0> 0.1411 30 H9 3.1346 1.1604 -3.8237 H 1 <0> 0.1438 31 H10 2.0827 0.6792 -6.5840 H 1 <0> 0.3986 32 H11 -2.5332 1.2105 -3.7641 H 1 <0> 0.3966 33 H12 -1.8653 -0.0419 -1.5790 H 1 <0> 0.3737 34 H13 -1.3863 0.8602 1.2242 H 1 <0> 0.3899 35 H14 4.0539 -1.1830 4.6525 H 1 <0> 0.3930 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC22066345 49 49 0 0 0 SMALL USER_CHARGES (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal @ATOM 1 C1 2.9582 -1.1657 -1.9234 C.3 1 <0> -0.1483 2 C2 3.3408 -2.3448 -1.0664 C.2 1 <0> -0.0981 3 C3 2.5771 -2.6339 -0.0259 C.2 1 <0> -0.1026 4 C4 2.8497 -3.7693 0.9173 C.3 1 <0> -0.0167 5 C5 3.8227 -4.7629 0.2752 C.3 1 <0> -0.1122 6 C6 5.0283 -3.9813 -0.2608 C.3 1 <0> -0.1233 7 C7 4.5668 -3.1252 -1.4419 C.3 1 <0> -0.0839 8 C8 3.4569 -3.2203 2.2099 C.3 1 <0> -0.1399 9 C9 1.5373 -4.4860 1.2411 C.3 1 <0> -0.1439 10 C10 1.4403 -1.8222 0.2154 C.2 1 <0> -0.0742 11 C11 1.5873 -0.4829 0.3951 C.2 1 <0> -0.1453 12 C12 0.4669 0.3142 0.6864 C.2 1 <0> -0.0454 13 C13 0.6145 1.6595 0.8670 C.2 1 <0> -0.1533 14 C14 1.8829 2.2455 0.7618 C.2 1 <0> -0.0638 15 C15 2.0318 3.6030 0.9440 C.2 1 <0> -0.1659 16 C16 3.2983 4.1881 0.8390 C.2 1 <0> 0.0218 17 C17 3.4474 5.5469 1.0213 C.2 1 <0> -0.2796 18 C18 4.7131 6.1317 0.9164 C.2 1 <0> 0.3535 19 O1 4.8446 7.3300 1.0772 O.2 1 <0> -0.4779 20 C19 4.4997 3.3335 0.5267 C.3 1 <0> -0.1531 21 C20 -0.8973 -0.3161 0.7995 C.3 1 <0> -0.1290 22 H1 2.0453 -0.7016 -1.5220 H 1 <0> 0.0828 23 H2 2.7745 -1.5053 -2.9534 H 1 <0> 0.0632 24 H3 3.7756 -0.4296 -1.9203 H 1 <0> 0.0653 25 H4 4.1522 -5.4928 1.0293 H 1 <0> 0.0669 26 H5 3.3187 -5.2893 -0.5488 H 1 <0> 0.0652 27 H6 5.4307 -3.3371 0.5348 H 1 <0> 0.0679 28 H7 5.8057 -4.6866 -0.5898 H 1 <0> 0.0664 29 H8 4.3371 -3.7809 -2.2947 H 1 <0> 0.0756 30 H9 5.3728 -2.4303 -1.7204 H 1 <0> 0.0738 31 H10 3.6574 -4.0510 2.9025 H 1 <0> 0.0581 32 H11 2.7519 -2.5163 2.6760 H 1 <0> 0.0559 33 H12 4.3979 -2.6989 1.9804 H 1 <0> 0.0574 34 H13 1.7351 -5.3185 1.9323 H 1 <0> 0.0584 35 H14 1.0945 -4.8771 0.3132 H 1 <0> 0.0564 36 H15 0.8389 -3.7776 1.7106 H 1 <0> 0.0573 37 H16 0.4392 -2.2761 0.2572 H 1 <0> 0.1241 38 H17 2.5831 -0.0229 0.3125 H 1 <0> 0.1237 39 H18 -0.2623 2.2833 1.0951 H 1 <0> 0.1237 40 H19 2.7598 1.6217 0.5337 H 1 <0> 0.1256 41 H20 1.1549 4.2268 1.1720 H 1 <0> 0.1265 42 H21 2.5705 6.1707 1.2493 H 1 <0> 0.1329 43 H22 5.5899 5.5079 0.6884 H 1 <0> 0.0900 44 H23 5.3987 3.9660 0.4849 H 1 <0> 0.0798 45 H24 4.3546 2.8379 -0.4445 H 1 <0> 0.0830 46 H25 4.6226 2.5729 1.3118 H 1 <0> 0.0832 47 H26 -1.6418 0.4601 1.0303 H 1 <0> 0.0693 48 H27 -0.8889 -1.0667 1.6035 H 1 <0> 0.0742 49 H28 -1.1569 -0.8017 -0.1528 H 1 <0> 0.0741 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 2 43 18 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 @MOLECULE ZINC00968161 35 37 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)chroman-3,4,5,7-tetrol @ATOM 1 C1 3.0964 2.4090 -1.2127 C.ar 1 <0> -0.0864 2 C2 1.8422 1.8301 -1.2066 C.ar 1 <0> -0.1488 3 C3 1.2228 1.5324 -0.0014 C.ar 1 <0> 0.1147 4 C4 1.8627 1.8224 1.1949 C.ar 1 <0> -0.1513 5 C5 3.1195 2.3957 1.1833 C.ar 1 <0> -0.0544 6 C6 3.7345 2.6918 -0.0191 C.ar 1 <0> -0.1014 7 C7 5.1027 3.3234 -0.0288 C.3 1 <0> 0.1511 8 H1 5.5739 3.1637 -0.9987 H 1 <0> 0.1038 9 C8 4.9792 4.8279 0.2441 C.3 1 <0> 0.0847 10 H2 4.3052 5.2793 -0.4839 H 1 <0> 0.0885 11 C9 6.3701 5.4545 0.1186 C.3 1 <0> 0.1315 12 H3 6.3454 6.4722 0.5083 H 1 <0> 0.0737 13 C10 7.3671 4.6406 0.9040 C.ar 1 <0> -0.2370 14 C11 8.5886 5.2175 1.2333 C.ar 1 <0> 0.1652 15 C12 9.5318 4.4963 1.9466 C.ar 1 <0> -0.2062 16 C13 9.2566 3.1934 2.3343 C.ar 1 <0> 0.1681 17 C14 8.0393 2.6187 2.0086 C.ar 1 <0> -0.1896 18 C15 7.0906 3.3423 1.2935 C.ar 1 <0> 0.1940 19 O1 5.9076 2.7431 0.9983 O.3 1 <0> -0.2924 20 O2 10.1801 2.4816 3.0323 O.3 1 <0> -0.4920 21 O3 8.8583 6.4940 0.8534 O.3 1 <0> -0.4952 22 O4 6.7564 5.4813 -1.2569 O.3 1 <0> -0.5541 23 O5 4.4742 5.0382 1.5643 O.3 1 <0> -0.5385 24 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4999 25 H4 3.5789 2.6413 -2.1507 H 1 <0> 0.1302 26 H5 1.3440 1.6097 -2.1391 H 1 <0> 0.1326 27 H6 1.3807 1.5957 2.1344 H 1 <0> 0.1308 28 H7 3.6203 2.6169 2.1143 H 1 <0> 0.1350 29 H8 10.4798 4.9475 2.2000 H 1 <0> 0.1397 30 H9 7.8256 1.6042 2.3112 H 1 <0> 0.1426 31 H10 10.1043 2.5735 3.9919 H 1 <0> 0.3983 32 H11 8.5916 7.1616 1.5002 H 1 <0> 0.3963 33 H12 7.6282 5.8694 -1.4131 H 1 <0> 0.3908 34 H13 4.3715 5.9698 1.8023 H 1 <0> 0.3824 35 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3931 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 9 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 1 20 11 13 1 21 11 22 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 21 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 30 1 32 18 19 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 @MOLECULE ZINC19594591 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1653 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0236 3 H1 0.8132 -0.4630 -0.5633 H 1 <0> 0.1092 4 C3 -1.3411 -0.7355 0.0431 C.3 1 <0> -0.5989 5 H2 -1.4215 -1.6805 -0.4942 H 1 <0> 0.0960 6 O1 -0.4621 -0.6827 1.1708 O.3 1 <0> -0.3315 7 P1 -2.8574 0.2751 0.0972 P.3 1 <0> 2.2682 8 O2 -2.8407 1.1615 1.3625 O.2 1 <0> -1.0828 9 O3 -2.9235 1.1720 -1.1591 O.3 1 <0> -1.0825 10 O4 -4.1450 -0.6907 0.1354 O.3 1 <0> -0.9037 11 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0614 12 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0976 13 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0944 14 H6 -4.9891 -0.2198 0.1651 H 1 <0> 0.4143 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 6 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 10 14 1 @MOLECULE ZINC00404230 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1489 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0185 3 H1 0.5204 -0.3719 -0.8835 H 1 <0> 0.1414 4 C3 -1.4098 -0.5526 0.0546 C.2 1 <0> 0.3761 5 O1 -2.3006 -0.3853 -0.7544 O.2 1 <0> -0.4176 6 C4 -1.4620 -1.3018 1.2513 C.2 1 <0> -0.1228 7 C5 -0.2693 -1.2421 1.8686 C.2 1 <0> 0.0332 8 O2 0.6281 -0.5027 1.1916 O.3 1 <0> -0.2674 9 O3 -2.5520 -1.9796 1.7088 O.3 1 <0> -0.4500 10 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0842 11 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0882 12 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0698 13 H5 -0.0543 -1.7345 2.8055 H 1 <0> 0.2005 14 H6 -2.4065 -2.4382 2.5476 H 1 <0> 0.3951 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 2 9 4 6 1 10 6 7 2 11 6 9 1 12 7 8 1 13 7 13 1 14 9 14 1 @MOLECULE ZINC00281855 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1517 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0850 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1307 4 H1 0.2852 -0.0874 2.1360 H 1 <0> 0.0684 5 C4 0.6567 -2.0144 1.2978 C.ar 1 <0> -0.0259 6 C5 1.1788 -2.7753 0.2685 C.ar 1 <0> -0.1129 7 C6 1.1005 -4.1545 0.3201 C.ar 1 <0> -0.1218 8 C7 0.5005 -4.7728 1.4011 C.ar 1 <0> -0.1442 9 C8 -0.0207 -4.0119 2.4308 C.ar 1 <0> -0.1239 10 C9 0.0614 -2.6329 2.3813 C.ar 1 <0> -0.1239 11 C10 2.1879 -0.0922 1.1696 C.2 1 <0> 0.5044 12 O1 2.5893 0.5519 0.2154 O.co2 1 <0> -0.6876 13 O2 2.9563 -0.3975 2.0657 O.co2 1 <0> -0.6955 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0855 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0370 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0353 17 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0371 18 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0607 19 H7 1.6475 -2.2923 -0.5761 H 1 <0> 0.1195 20 H8 1.5078 -4.7489 -0.4844 H 1 <0> 0.1144 21 H9 0.4387 -5.8503 1.4411 H 1 <0> 0.1123 22 H10 -0.4898 -4.4950 3.2752 H 1 <0> 0.1135 23 H11 -0.3426 -2.0386 3.1875 H 1 <0> 0.1149 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 11 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 19 1 15 7 8 ar 16 7 20 1 17 8 9 ar 18 8 21 1 19 9 10 ar 20 9 22 1 21 10 23 1 22 11 12 2 23 11 13 1 @MOLECULE ZINC00281856 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1456 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0936 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1280 4 H1 1.7350 -0.0630 1.2804 H 1 <0> 0.0668 5 C4 0.8700 -2.0108 1.1719 C.ar 1 <0> -0.0420 6 C5 -0.2639 -2.7990 1.1086 C.ar 1 <0> -0.0953 7 C6 -0.1466 -4.1749 1.0447 C.ar 1 <0> -0.1285 8 C7 1.1047 -4.7626 1.0437 C.ar 1 <0> -0.1424 9 C8 2.2385 -3.9744 1.1061 C.ar 1 <0> -0.1299 10 C9 2.1213 -2.5983 1.1657 C.ar 1 <0> -0.1285 11 C10 -0.0298 -0.1295 2.4784 C.2 1 <0> 0.5072 12 O1 -1.1711 -0.5299 2.6324 O.co2 1 <0> -0.6898 13 O2 0.4870 0.5796 3.3250 O.co2 1 <0> -0.6985 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0473 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0441 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0597 17 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0652 18 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0459 19 H7 -1.2414 -2.3399 1.1094 H 1 <0> 0.1339 20 H8 -1.0324 -4.7907 0.9960 H 1 <0> 0.1140 21 H9 1.1963 -5.8376 0.9945 H 1 <0> 0.1111 22 H10 3.2161 -4.4335 1.1057 H 1 <0> 0.1124 23 H11 3.0073 -1.9823 1.2107 H 1 <0> 0.1144 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 11 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 19 1 15 7 8 ar 16 7 20 1 17 8 9 ar 18 8 21 1 19 9 10 ar 20 9 22 1 21 10 23 1 22 11 12 2 23 11 13 1 @MOLECULE ZINC17653967 96 97 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4200 -3.0466 -3.0720 C.3 1 <0> -0.1098 2 C2 -1.2647 -2.5813 -2.2235 C.2 1 <0> -0.2157 3 C3 -1.3671 -1.3904 -1.5408 C.2 1 <0> 0.0256 4 C4 -0.2331 -0.8909 -0.6851 C.3 1 <0> -0.0355 5 C5 0.5526 -2.0846 -0.1352 C.3 1 <0> -0.0980 6 C6 1.0580 -2.9301 -1.3079 C.3 1 <0> 0.0621 7 H1 1.7407 -2.3372 -1.9165 H 1 <0> 0.0907 8 C7 -0.1170 -3.3692 -2.1422 C.2 1 <0> 0.3642 9 O1 -0.0623 -4.4187 -2.7545 O.2 1 <0> -0.4576 10 O2 1.7417 -4.0806 -0.8070 O.3 1 <0> -0.5489 11 C8 0.6947 -0.0139 -1.5283 C.3 1 <0> -0.1442 12 C9 -0.7944 -0.0700 0.4777 C.3 1 <0> -0.1396 13 C10 -2.5389 -0.6352 -1.6429 C.2 1 <0> -0.1430 14 C11 -3.7522 -1.1932 -1.2938 C.2 1 <0> -0.0762 15 C12 -4.9134 -0.4154 -1.3225 C.2 1 <0> -0.0974 16 C13 -6.1267 -0.9734 -0.9734 C.2 1 <0> -0.1022 17 C14 -7.2878 -0.1956 -1.0021 C.2 1 <0> -0.1272 18 C15 -8.5011 -0.7537 -0.6530 C.2 1 <0> -0.1014 19 C16 -9.6622 0.0241 -0.6817 C.2 1 <0> -0.0873 20 C17 -10.8755 -0.5339 -0.3326 C.2 1 <0> -0.1163 21 C18 -12.0366 0.2439 -0.3614 C.2 1 <0> -0.1166 22 C19 -13.2499 -0.3141 -0.0123 C.2 1 <0> -0.1175 23 C20 -14.4111 0.4637 -0.0410 C.2 1 <0> -0.1153 24 C21 -15.6244 -0.0944 0.3081 C.2 1 <0> -0.0883 25 C22 -16.7855 0.6834 0.2794 C.2 1 <0> -0.1003 26 C23 -17.9988 0.1254 0.6285 C.2 1 <0> -0.1284 27 C24 -19.1599 0.9032 0.5998 C.2 1 <0> -0.1005 28 C25 -20.3732 0.3452 0.9489 C.2 1 <0> -0.0993 29 C26 -21.5343 1.1229 0.9201 C.2 1 <0> -0.0732 30 C27 -22.7476 0.5649 1.2693 C.2 1 <0> -0.1461 31 C28 -23.9189 1.3216 1.1716 C.2 1 <0> 0.0248 32 C29 -24.0177 2.5120 1.8558 C.2 1 <0> -0.2155 33 C30 -25.1690 3.2959 1.7877 C.2 1 <0> 0.3637 34 O3 -25.2224 4.3425 2.4051 O.2 1 <0> -0.4579 35 C31 -26.3470 2.8592 0.9564 C.3 1 <0> 0.0620 36 H2 -26.2502 3.2618 -0.0519 H 1 <0> 0.0896 37 C32 -26.3819 1.3293 0.8951 C.3 1 <0> -0.0986 38 C33 -25.0540 0.8271 0.3143 C.3 1 <0> -0.0347 39 C34 -24.8835 1.3541 -1.1119 C.3 1 <0> -0.1430 40 C35 -25.0517 -0.7028 0.2973 C.3 1 <0> -0.1430 41 O4 -27.5544 3.3417 1.5490 O.3 1 <0> -0.5487 42 C36 -22.8572 2.9777 2.6969 C.3 1 <0> -0.1057 43 C37 -20.4460 -1.1025 1.3610 C.3 1 <0> -0.1262 44 C38 -15.6972 -1.5421 0.7203 C.3 1 <0> -0.1271 45 C39 -9.5894 1.4718 -1.0939 C.3 1 <0> -0.1271 46 C40 -4.8405 1.0323 -1.7346 C.3 1 <0> -0.1258 47 H3 -2.1426 -3.9634 -3.5923 H 1 <0> 0.0726 48 H4 -3.2844 -3.2371 -2.4359 H 1 <0> 0.0688 49 H5 -2.6686 -2.2758 -3.8015 H 1 <0> 0.0685 50 H6 1.4006 -1.7258 0.4481 H 1 <0> 0.0895 51 H7 -0.0975 -2.6892 0.4972 H 1 <0> 0.0798 52 H8 2.0894 -4.6626 -1.4964 H 1 <0> 0.3884 53 H9 0.1348 0.8349 -1.9209 H 1 <0> 0.0648 54 H10 1.5154 0.3475 -0.9087 H 1 <0> 0.0708 55 H11 1.0950 -0.5994 -2.3560 H 1 <0> 0.0591 56 H12 -1.3932 -0.7142 1.1215 H 1 <0> 0.0612 57 H13 0.0282 0.3549 1.0529 H 1 <0> 0.0662 58 H14 -1.4180 0.7341 0.0871 H 1 <0> 0.0658 59 H15 -2.4950 0.3849 -1.9949 H 1 <0> 0.1362 60 H16 -3.8044 -2.2307 -0.9984 H 1 <0> 0.1211 61 H17 -6.1789 -2.0109 -0.6780 H 1 <0> 0.1172 62 H18 -7.2356 0.8419 -1.2975 H 1 <0> 0.1247 63 H19 -8.5533 -1.7912 -0.3576 H 1 <0> 0.1176 64 H20 -10.9277 -1.5714 -0.0373 H 1 <0> 0.1169 65 H21 -11.9844 1.2814 -0.6567 H 1 <0> 0.1190 66 H22 -13.3021 -1.3516 0.2831 H 1 <0> 0.1191 67 H23 -14.3589 1.5012 -0.3364 H 1 <0> 0.1168 68 H24 -16.7333 1.7209 -0.0160 H 1 <0> 0.1176 69 H25 -18.0510 -0.9121 0.9239 H 1 <0> 0.1248 70 H26 -19.1077 1.9407 0.3044 H 1 <0> 0.1172 71 H27 -21.4821 2.1605 0.6248 H 1 <0> 0.1201 72 H28 -22.7920 -0.4563 1.6178 H 1 <0> 0.1379 73 H29 -26.5205 0.9270 1.8986 H 1 <0> 0.0808 74 H30 -27.2038 1.0085 0.2550 H 1 <0> 0.0889 75 H31 -23.9378 0.9976 -1.5203 H 1 <0> 0.0656 76 H32 -25.7051 0.9960 -1.7322 H 1 <0> 0.0709 77 H33 -24.8859 2.4440 -1.0993 H 1 <0> 0.0582 78 H34 -25.2458 -1.0776 1.3022 H 1 <0> 0.0621 79 H35 -25.8277 -1.0597 -0.3799 H 1 <0> 0.0668 80 H36 -24.0800 -1.0609 -0.0427 H 1 <0> 0.0666 81 H37 -27.5989 4.3049 1.6226 H 1 <0> 0.3883 82 H38 -22.1897 3.5882 2.0888 H 1 <0> 0.0664 83 H39 -23.2290 3.5690 3.5336 H 1 <0> 0.0690 84 H40 -22.3134 2.1127 3.0765 H 1 <0> 0.0707 85 H41 -20.3065 -1.1808 2.4392 H 1 <0> 0.0725 86 H42 -21.4206 -1.5088 1.0904 H 1 <0> 0.0687 87 H43 -19.6637 -1.6651 0.8516 H 1 <0> 0.0694 88 H44 -15.5576 -1.6204 1.7985 H 1 <0> 0.0723 89 H45 -16.6718 -1.9483 0.4496 H 1 <0> 0.0680 90 H46 -14.9149 -2.1047 0.2108 H 1 <0> 0.0697 91 H47 -9.7289 1.5501 -2.1721 H 1 <0> 0.0723 92 H48 -10.3717 2.0344 -0.5844 H 1 <0> 0.0697 93 H49 -8.6148 1.8781 -0.8232 H 1 <0> 0.0680 94 H50 -4.9801 1.1106 -2.8128 H 1 <0> 0.0723 95 H51 -5.6229 1.5949 -1.2252 H 1 <0> 0.0694 96 H52 -3.8659 1.4385 -1.4640 H 1 <0> 0.0685 @BOND 1 1 2 1 2 1 47 1 3 1 48 1 4 1 49 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 1 10 4 11 1 11 4 12 1 12 5 6 1 13 5 50 1 14 5 51 1 15 6 7 1 16 6 8 1 17 6 10 1 18 8 9 2 19 10 52 1 20 11 53 1 21 11 54 1 22 11 55 1 23 12 56 1 24 12 57 1 25 12 58 1 26 13 14 2 27 13 59 1 28 14 15 1 29 14 60 1 30 15 16 2 31 15 46 1 32 16 17 1 33 16 61 1 34 17 18 2 35 17 62 1 36 18 19 1 37 18 63 1 38 19 20 2 39 19 45 1 40 20 21 1 41 20 64 1 42 21 22 2 43 21 65 1 44 22 23 1 45 22 66 1 46 23 24 2 47 23 67 1 48 24 25 1 49 24 44 1 50 25 26 2 51 25 68 1 52 26 27 1 53 26 69 1 54 27 28 2 55 27 70 1 56 28 29 1 57 28 43 1 58 29 30 2 59 29 71 1 60 30 31 1 61 30 72 1 62 31 38 1 63 31 32 2 64 32 33 1 65 32 42 1 66 33 34 2 67 33 35 1 68 35 36 1 69 35 37 1 70 35 41 1 71 37 38 1 72 37 73 1 73 37 74 1 74 38 39 1 75 38 40 1 76 39 75 1 77 39 76 1 78 39 77 1 79 40 78 1 80 40 79 1 81 40 80 1 82 41 81 1 83 42 82 1 84 42 83 1 85 42 84 1 86 43 85 1 87 43 86 1 88 43 87 1 89 44 88 1 90 44 89 1 91 44 90 1 92 45 91 1 93 45 92 1 94 45 93 1 95 46 94 1 96 46 95 1 97 46 96 1 @MOLECULE ZINC03878521 28 29 0 0 0 SMALL USER_CHARGES 2-methyl-5-(1-pyridylmethyl)pyrimidin-4-amine @ATOM 1 C1 -2.9550 2.8771 5.3987 C.3 1 <0> -0.0997 2 C2 -2.5150 2.6524 3.9750 C.ar 1 <0> 0.4001 3 N1 -2.9552 1.5918 3.3282 N.ar 1 <0> -0.5497 4 C3 -2.5966 1.3595 2.0735 C.ar 1 <0> 0.2233 5 C4 -1.7404 2.2412 1.4432 C.ar 1 <0> -0.3443 6 C5 -1.2929 3.3549 2.1567 C.ar 1 <0> 0.4719 7 N2 -1.7013 3.5219 3.4113 N.ar 1 <0> -0.5691 8 N3 -0.4376 4.2714 1.5671 N.pl3 1 <0> -0.8349 9 C6 -1.3050 2.0103 0.0191 C.3 1 <0> 0.1149 10 N4 -0.0158 1.3145 0.0093 N.ar 1 <0> -0.3327 11 C7 1.0963 2.0231 0.0025 C.ar 1 <0> 0.1123 12 C8 2.3305 1.4015 -0.0126 C.ar 1 <0> -0.1150 13 C9 2.3893 0.0163 -0.0211 C.ar 1 <0> 0.0007 14 C10 1.1990 -0.6947 -0.0136 C.ar 1 <0> -0.1163 15 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1258 16 H1 -3.8693 3.4705 5.4071 H 1 <0> 0.1004 17 H2 -3.1414 1.9157 5.8774 H 1 <0> 0.0973 18 H3 -2.1726 3.4075 5.9414 H 1 <0> 0.0940 19 H4 -2.9663 0.4893 1.5516 H 1 <0> 0.1739 20 H5 -0.1449 4.1422 0.6514 H 1 <0> 0.4007 21 H6 -0.1316 5.0424 2.0699 H 1 <0> 0.4220 22 H7 -1.2044 2.9689 -0.4900 H 1 <0> 0.1295 23 H8 -2.0498 1.4025 -0.4946 H 1 <0> 0.1456 24 H9 1.0419 3.1017 0.0084 H 1 <0> 0.1914 25 H10 3.2378 1.9874 -0.0184 H 1 <0> 0.1860 26 H11 3.3396 -0.4967 -0.0336 H 1 <0> 0.1786 27 H12 1.2072 -1.7747 -0.0201 H 1 <0> 0.1873 28 H13 -0.9294 -0.5505 0.0080 H 1 <0> 0.2062 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 9 1 12 6 7 ar 13 6 8 1 14 8 20 1 15 8 21 1 16 9 10 1 17 9 22 1 18 9 23 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 24 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 26 1 27 14 15 ar 28 14 27 1 29 15 28 1 @MOLECULE ZINC00896098 17 18 0 0 0 SMALL USER_CHARGES isoquinoline @ATOM 1 C1 2.3705 1.4383 -0.0119 C.ar 1 <0> -0.0965 2 C2 2.3907 0.0447 -0.0195 C.ar 1 <0> -0.1203 3 C3 1.2349 -0.6753 -0.0129 C.ar 1 <0> -0.0862 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1156 5 C5 -1.2219 -0.6924 0.0100 C.ar 1 <0> 0.1468 6 N1 -2.3496 -0.0211 0.0243 N.ar 1 <0> -0.4894 7 C6 -2.3961 1.3041 0.0319 C.ar 1 <0> 0.0764 8 C7 -1.2656 2.0634 0.0310 C.ar 1 <0> -0.1560 9 C8 -0.0172 1.4150 0.0098 C.ar 1 <0> -0.0259 10 C9 1.1931 2.1232 0.0021 C.ar 1 <0> -0.1141 11 H1 3.3028 1.9835 -0.0171 H 1 <0> 0.1284 12 H2 3.3386 -0.4727 -0.0313 H 1 <0> 0.1286 13 H3 1.2664 -1.7548 -0.0186 H 1 <0> 0.1347 14 H4 -1.2353 -1.7723 0.0039 H 1 <0> 0.1643 15 H5 -3.3578 1.7953 0.0437 H 1 <0> 0.1541 16 H6 -1.3262 3.1416 0.0380 H 1 <0> 0.1387 17 H7 1.1918 3.2032 0.0075 H 1 <0> 0.1320 @BOND 1 1 10 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 14 1 12 6 7 ar 13 7 8 ar 14 7 15 1 15 8 9 ar 16 8 16 1 17 9 10 ar 18 10 17 1 @MOLECULE ZINC04727169 62 65 0 0 0 SMALL USER_CHARGES 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol @ATOM 1 C1 -0.7671 1.9337 1.4879 C.3 1 <0> -0.1403 2 C2 0.6682 2.4397 1.6457 C.3 1 <0> -0.0410 3 C3 1.2601 1.9827 2.9975 C.3 1 <0> -0.1096 4 C4 2.6992 2.4848 3.1309 C.3 1 <0> -0.1537 5 C5 2.7142 4.0134 3.0655 C.3 1 <0> 0.1049 6 H1 2.1122 4.4178 3.8792 H 1 <0> 0.0517 7 C6 2.1352 4.4725 1.7259 C.3 1 <0> -0.1103 8 C7 0.6960 3.9701 1.5927 C.3 1 <0> -0.0744 9 H2 0.0934 4.3735 2.4065 H 1 <0> 0.0696 10 C8 0.1177 4.4301 0.2530 C.3 1 <0> -0.1148 11 C9 0.9607 3.8618 -0.8905 C.3 1 <0> -0.1165 12 C10 0.9418 2.3338 -0.8263 C.3 1 <0> -0.0764 13 H3 -0.0772 1.9598 -0.9249 H 1 <0> 0.0959 14 C11 1.5341 1.8791 0.5167 C.3 1 <0> -0.0640 15 H4 2.5421 2.2826 0.6121 H 1 <0> 0.0809 16 C12 1.5998 0.3590 0.6151 C.3 1 <0> 0.1098 17 H5 2.0901 0.0829 1.5486 H 1 <0> 0.0514 18 C13 2.3838 -0.2442 -0.5626 C.3 1 <0> -0.1237 19 C14 1.6697 0.2043 -1.8388 C.3 1 <0> -0.0282 20 C15 1.8108 1.7483 -1.9234 C.3 1 <0> -0.0847 21 H6 2.8503 2.0446 -1.7826 H 1 <0> 0.0741 22 C16 1.3501 2.0229 -3.3591 C.3 1 <0> -0.1123 23 C17 2.0163 0.8736 -4.1639 C.3 1 <0> -0.1530 24 C18 2.2695 -0.2755 -3.1563 C.3 1 <0> 0.1114 25 C19 1.5699 -1.5536 -3.6230 C.3 1 <0> 0.0895 26 H7 0.5079 -1.3548 -3.7667 H 1 <0> 0.1163 27 C20 2.1851 -2.0183 -4.9445 C.3 1 <0> 0.0349 28 O1 1.4566 -3.1436 -5.4394 O.3 1 <0> -0.5603 29 O2 1.7342 -2.5741 -2.6362 O.3 1 <0> -0.5398 30 O3 3.6723 -0.5037 -3.0077 O.3 1 <0> -0.5493 31 C21 0.1893 -0.1768 -1.7754 C.3 1 <0> -0.1549 32 O4 0.2715 -0.1678 0.6112 O.3 1 <0> -0.5461 33 O5 4.0585 4.4822 3.1891 O.3 1 <0> -0.5699 34 H8 -0.8127 0.8794 1.7609 H 1 <0> 0.0851 35 H9 -1.4279 2.5064 2.1386 H 1 <0> 0.0372 36 H10 -1.0831 2.0548 0.4518 H 1 <0> 0.0590 37 H11 1.2493 0.8937 3.0446 H 1 <0> 0.0679 38 H12 0.6570 2.3877 3.8101 H 1 <0> 0.0607 39 H13 3.3020 2.0804 2.3178 H 1 <0> 0.0714 40 H14 3.1110 2.1580 4.0858 H 1 <0> 0.0615 41 H15 2.7376 4.0687 0.9122 H 1 <0> 0.0754 42 H16 2.1455 5.5615 1.6798 H 1 <0> 0.0664 43 H17 0.1302 5.5191 0.2068 H 1 <0> 0.0597 44 H18 -0.9083 4.0744 0.1593 H 1 <0> 0.0674 45 H19 1.9870 4.2168 -0.7967 H 1 <0> 0.0622 46 H20 0.5482 4.1905 -1.8444 H 1 <0> 0.0612 47 H21 3.4128 0.1149 -0.5459 H 1 <0> 0.0728 48 H22 2.3687 -1.3323 -0.4997 H 1 <0> 0.0692 49 H23 0.2641 1.9665 -3.4332 H 1 <0> 0.0706 50 H24 1.7112 2.9929 -3.7012 H 1 <0> 0.0668 51 H25 2.9607 1.2132 -4.5891 H 1 <0> 0.0748 52 H26 1.3493 0.5356 -4.9569 H 1 <0> 0.0695 53 H27 2.1394 -1.2075 -5.6716 H 1 <0> 0.0554 54 H28 3.2249 -2.3018 -4.7814 H 1 <0> 0.0471 55 H29 1.7921 -3.4920 -6.2768 H 1 <0> 0.3801 56 H30 2.6564 -2.8028 -2.4567 H 1 <0> 0.3719 57 H31 4.1084 -0.8106 -3.8143 H 1 <0> 0.3698 58 H32 -0.2730 -0.0013 -2.7468 H 1 <0> 0.0348 59 H33 0.0963 -1.2309 -1.5140 H 1 <0> 0.0629 60 H34 -0.3102 0.4302 -1.0203 H 1 <0> 0.1079 61 H35 0.2301 -1.1310 0.6852 H 1 <0> 0.3671 62 H36 4.4893 4.2276 4.0165 H 1 <0> 0.3768 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 7 1 16 5 33 1 17 7 8 1 18 7 41 1 19 7 42 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 43 1 24 10 44 1 25 11 12 1 26 11 45 1 27 11 46 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 32 1 36 18 19 1 37 18 47 1 38 18 48 1 39 19 24 1 40 19 20 1 41 19 31 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 49 1 46 22 50 1 47 23 24 1 48 23 51 1 49 23 52 1 50 24 25 1 51 24 30 1 52 25 26 1 53 25 27 1 54 25 29 1 55 27 28 1 56 27 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 31 60 1 64 32 61 1 65 33 62 1 @MOLECULE ZINC04899436 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1351 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1208 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1179 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0635 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1166 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1189 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0770 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0859 9 H1 3.3868 -1.4885 1.9436 H 1 <0> 0.0823 10 C9 5.4216 -1.8045 1.3834 C.2 1 <0> 0.4914 11 O1 6.4900 -1.3147 1.7076 O.co2 1 <0> -0.6859 12 O2 5.3647 -2.9750 1.0467 O.co2 1 <0> -0.6966 13 N1 4.4511 0.3151 2.0574 N.am 1 <0> -0.6943 14 C10 4.3778 0.4121 3.3997 C.2 1 <0> 0.5161 15 O3 4.0803 -0.5591 4.0624 O.2 1 <0> -0.5405 16 C11 4.6656 1.7271 4.0770 C.3 1 <0> -0.1035 17 C12 4.5156 1.5676 5.5680 C.ar 1 <0> -0.0550 18 C13 3.2888 1.7856 6.1666 C.ar 1 <0> -0.1069 19 C14 3.1512 1.6393 7.5342 C.ar 1 <0> -0.1232 20 C15 4.2404 1.2745 8.3033 C.ar 1 <0> -0.1270 21 C16 5.4670 1.0556 7.7047 C.ar 1 <0> -0.1205 22 C17 5.6036 1.1978 6.3365 C.ar 1 <0> -0.1025 23 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1153 24 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1169 25 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1177 26 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1226 27 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1175 28 H7 3.5884 -1.6586 -0.5549 H 1 <0> 0.0908 29 H8 4.4573 -0.1052 -0.5563 H 1 <0> 0.0723 30 H9 4.6891 1.0919 1.5273 H 1 <0> 0.3883 31 H10 5.6838 2.0399 3.8457 H 1 <0> 0.1003 32 H11 3.9640 2.4810 3.7199 H 1 <0> 0.0952 33 H12 2.4378 2.0706 5.5657 H 1 <0> 0.1172 34 H13 2.1929 1.8104 8.0019 H 1 <0> 0.1177 35 H14 4.1331 1.1609 9.3720 H 1 <0> 0.1169 36 H15 6.3181 0.7710 8.3056 H 1 <0> 0.1193 37 H16 6.5610 1.0231 5.8683 H 1 <0> 0.1217 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 1 14 7 28 1 15 7 29 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 14 am 22 13 30 1 23 14 15 2 24 14 16 1 25 16 17 1 26 16 31 1 27 16 32 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 33 1 32 19 20 ar 33 19 34 1 34 20 21 ar 35 20 35 1 36 21 22 ar 37 21 36 1 38 22 37 1 @MOLECULE ZINC00895986 16 15 0 0 0 SMALL USER_CHARGES 2-hydroxy-3-methyl-butanedioic acid @ATOM 1 C1 -1.2603 -1.0616 -2.4716 C.3 1 <0> -0.1196 2 C2 -2.0552 -0.5055 -1.2885 C.3 1 <0> -0.1506 3 H1 -2.1900 0.5688 -1.4142 H 1 <0> 0.0781 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0893 5 H2 -1.8983 -0.4593 0.8596 H 1 <0> 0.0914 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4448 7 O1 1.0565 -0.5939 -0.0112 O.co2 1 <0> -0.6480 8 O2 -1.0140 -2.1727 0.1175 O.3 1 <0> -0.5468 9 C5 -3.4028 -1.1772 -1.2285 C.2 1 <0> 0.4726 10 O3 -3.7208 -1.8072 -0.2477 O.co2 1 <0> -0.6320 11 H3 -1.1255 -2.1359 -2.3458 H 1 <0> 0.0412 12 H4 -1.8036 -0.8694 -3.3968 H 1 <0> 0.0531 13 H5 -0.2856 -0.5757 -2.5149 H 1 <0> 0.0452 14 H6 -0.4775 -2.5235 -0.6065 H 1 <0> 0.3538 15 O4 -0.0161 1.3381 0.0094 O.co2 1 <0> -0.7791 16 O5 -4.2500 -1.0758 -2.2647 O.co2 1 <0> -0.7933 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 15 1 13 8 14 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC04096190 23 23 0 0 0 SMALL USER_CHARGES (3,4,5-trihydroxytetrahydrofuran-2-yl)methoxyphosphonic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1180 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0886 3 H1 -1.8025 1.3039 -1.1802 H 1 <0> 0.1131 4 C3 -0.1093 1.0053 -2.5026 C.3 1 <0> 0.0837 5 H2 0.7150 0.3417 -2.2412 H 1 <0> 0.0912 6 C4 0.4145 2.2437 -3.2698 C.3 1 <0> 0.0535 7 H3 1.3956 2.0472 -3.7022 H 1 <0> 0.0784 8 C5 0.5085 3.3064 -2.1454 C.3 1 <0> 0.2138 9 H4 1.4308 3.1838 -1.5775 H 1 <0> 0.0793 10 O1 -0.6429 3.0234 -1.3154 O.3 1 <0> -0.3637 11 O2 0.4267 4.6247 -2.6907 O.3 1 <0> -0.5535 12 O3 -0.5134 2.6490 -4.2781 O.3 1 <0> -0.5328 13 O4 -1.0843 0.3075 -3.2801 O.3 1 <0> -0.5356 14 O5 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7490 15 P1 -0.1759 1.2011 2.6727 P.3 1 <0> 2.1323 16 O6 -0.0582 -0.2663 2.8255 O.2 1 <0> -1.1655 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.0488 18 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0348 19 H7 0.4804 5.3280 -2.0293 H 1 <0> 0.3922 20 H8 -0.2297 3.4213 -4.7862 H 1 <0> 0.3779 21 H9 -0.7337 -0.0828 -4.0924 H 1 <0> 0.3735 22 O7 1.2605 1.8837 2.9236 O.3 1 <0> -1.2003 23 O8 -1.2346 1.7691 3.7444 O.3 1 <0> -1.1784 @BOND 1 1 2 1 2 1 14 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 19 1 18 12 20 1 19 13 21 1 20 14 15 1 21 15 16 2 22 15 22 1 23 15 23 1 @MOLECULE ZINC19418956 13 13 0 0 0 SMALL USER_CHARGES (4R)-2-thioxothiazolidine-4-carboxylic acid @ATOM 1 C1 -0.2311 -0.5106 1.4402 C.3 1 <0> -0.0748 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0609 3 H1 -0.7591 -0.4281 -0.6694 H 1 <0> 0.1120 4 N1 1.2551 -0.4479 -0.5631 N.pl3 1 <0> -0.6223 5 C3 2.0916 -1.2227 0.1422 C.2 1 <0> 0.3651 6 S1 3.6064 -1.8377 -0.3658 S.2 1 <0> -0.5414 7 S2 1.2999 -1.4804 1.7169 S.3 1 <0> -0.1151 8 C4 -0.0184 1.5028 0.0103 C.2 1 <0> 0.4640 9 O1 1.0197 2.1211 0.0037 O.co2 1 <0> -0.6071 10 O2 -1.1898 2.1580 0.0194 O.co2 1 <0> -0.7369 11 H2 -1.1058 -1.1704 1.5382 H 1 <0> 0.1235 12 H3 -0.2944 0.2954 2.1860 H 1 <0> 0.1226 13 H4 1.5337 -0.1505 -1.5848 H 1 <0> 0.4495 @BOND 1 1 7 1 2 1 2 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 13 1 10 5 6 2 11 5 7 1 12 8 9 2 13 8 10 1 @MOLECULE ZINC00901826 16 16 0 0 0 SMALL USER_CHARGES benzene-1,2,3,5-tetrol @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1674 2 C2 1.1790 1.7850 0.0004 C.ar 1 <0> 0.1332 3 C3 1.1623 3.1716 0.0080 C.ar 1 <0> -0.1657 4 C4 -0.0462 3.8510 0.0227 C.ar 1 <0> 0.1140 5 C5 -1.2411 3.1417 0.0299 C.ar 1 <0> 0.0456 6 C6 -1.2227 1.7523 0.0174 C.ar 1 <0> 0.1157 7 O1 -2.3911 1.0564 0.0191 O.3 1 <0> -0.4885 8 O2 -2.4289 3.8075 0.0448 O.3 1 <0> -0.4790 9 O3 -0.0621 5.2108 0.0297 O.3 1 <0> -0.4824 10 O4 2.3650 1.1202 -0.0141 O.3 1 <0> -0.4921 11 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1441 12 H2 2.0912 3.7225 0.0021 H 1 <0> 0.1442 13 H3 -2.7249 0.8503 0.9030 H 1 <0> 0.3991 14 H4 -2.7802 4.0049 -0.8342 H 1 <0> 0.3897 15 H5 -0.0750 5.6085 -0.8516 H 1 <0> 0.3929 16 H6 2.6998 0.9323 -0.9016 H 1 <0> 0.3966 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 @MOLECULE ZINC01742333 21 20 0 0 0 SMALL USER_CHARGES 2-formylamino-4-methylsulfanyl-butanoic acid @ATOM 1 C1 -4.0623 3.5111 -4.4915 C.3 1 <0> -0.1211 2 S1 -4.5691 3.2817 -2.7649 S.3 1 <0> -0.2732 3 C2 -3.2530 2.2555 -2.0539 C.3 1 <0> -0.0747 4 C3 -3.5593 1.9824 -0.5799 C.3 1 <0> -0.0921 5 C4 -2.4492 1.1169 0.0197 C.3 1 <0> 0.1021 6 H1 -2.3335 0.2109 -0.5752 H 1 <0> 0.0902 7 C5 -2.8108 0.7458 1.4349 C.2 1 <0> 0.4594 8 O1 -2.0909 1.0738 2.3481 O.co2 1 <0> -0.6281 9 N1 -1.1906 1.8666 0.0178 N.am 1 <0> -0.7097 10 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.4921 11 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5625 12 H2 -3.0924 4.0075 -4.5226 H 1 <0> 0.0727 13 H3 -3.9892 2.5399 -4.9808 H 1 <0> 0.0737 14 H4 -4.8008 4.1238 -5.0085 H 1 <0> 0.0978 15 H5 -2.3001 2.7783 -2.1362 H 1 <0> 0.0783 16 H6 -3.1969 1.3106 -2.5944 H 1 <0> 0.0800 17 H7 -4.5122 1.4596 -0.4976 H 1 <0> 0.0959 18 H8 -3.6154 2.9273 -0.0394 H 1 <0> 0.0712 19 H9 -1.2037 2.8365 0.0232 H 1 <0> 0.3935 20 H10 0.9135 1.7613 0.0028 H 1 <0> 0.1186 21 O3 -3.9325 0.0508 1.6808 O.co2 1 <0> -0.7641 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 3 4 1 7 3 15 1 8 3 16 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 1 13 5 7 1 14 5 9 1 15 7 8 2 16 7 21 1 17 9 10 am 18 9 19 1 19 10 11 2 20 10 20 1 @MOLECULE ZINC19418960 27 27 0 0 0 SMALL USER_CHARGES 3-morpholinopropane-1-sulfonic acid @ATOM 1 C1 1.4209 1.9505 -0.0010 C.3 1 <0> 0.0043 2 C2 -0.0173 1.4259 0.0099 C.3 1 <0> 0.0623 3 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3888 4 C3 0.7012 -0.5765 1.1106 C.3 1 <0> 0.0631 5 C4 2.1467 -0.0722 1.1108 C.3 1 <0> 0.0152 6 N1 2.1476 1.3974 1.1511 N.3 1 <0> -0.5379 7 C5 3.5186 1.9217 1.2099 C.3 1 <0> 0.0614 8 C6 3.4946 3.4370 0.9999 C.3 1 <0> -0.1101 9 C7 4.9225 3.9830 1.0610 C.3 1 <0> -0.6742 10 S1 4.8941 5.7796 0.8121 S.o2 1 <0> 2.6411 11 O2 4.4994 6.0831 -0.5189 O.2 1 <0> -1.0558 12 O3 4.2674 6.4170 1.9167 O.2 1 <0> -1.0541 13 O4 6.3522 6.2087 0.8922 O.3 1 <0> -1.0887 14 H1 1.4132 3.0486 0.0632 H 1 <0> 0.0990 15 H2 1.9190 1.6411 -0.9317 H 1 <0> 0.0442 16 H3 -0.5308 1.7826 0.9149 H 1 <0> 0.0608 17 H4 -0.5480 1.7923 -0.8812 H 1 <0> 0.0994 18 H5 0.2074 -0.2804 2.0479 H 1 <0> 0.0593 19 H6 0.6933 -1.6729 1.0225 H 1 <0> 0.0961 20 H7 2.6721 -0.4655 1.9936 H 1 <0> 0.0851 21 H8 2.6552 -0.4162 0.1981 H 1 <0> 0.0413 22 H9 3.9561 1.6947 2.1933 H 1 <0> 0.0788 23 H10 4.1250 1.4518 0.4215 H 1 <0> 0.0352 24 H11 3.0570 3.6640 0.0165 H 1 <0> 0.0717 25 H12 2.8883 3.9069 1.7883 H 1 <0> 0.0801 26 H13 5.3601 3.7559 2.0443 H 1 <0> 0.1071 27 H14 5.5288 3.5131 0.2726 H 1 <0> 0.1042 @BOND 1 1 6 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 4 18 1 11 4 19 1 12 5 6 1 13 5 20 1 14 5 21 1 15 6 7 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 1 23 9 26 1 24 9 27 1 25 10 11 2 26 10 12 2 27 10 13 1 @MOLECULE ZINC01529898 31 32 0 0 0 SMALL USER_CHARGES [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.7875 2.3961 1.0364 C.2 1 <0> 0.1719 2 C2 3.0477 2.8817 1.0262 C.2 1 <0> -0.0939 3 C3 3.8979 2.5693 -0.0641 C.2 1 <0> 0.5472 4 O1 5.0384 2.9951 -0.0957 O.2 1 <0> -0.5055 5 N1 3.4324 1.7960 -1.0658 N.am 1 <0> -0.6521 6 H1 4.0250 1.5745 -1.8402 H 1 <0> 0.4420 7 C4 2.1737 1.3209 -1.0281 C.2 1 <0> 0.7013 8 O2 1.7701 0.6207 -1.9366 O.2 1 <0> -0.5319 9 N2 1.3539 1.6135 -0.0022 N.am 1 <0> -0.5173 10 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3007 11 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1134 12 C6 -0.8044 1.6196 -1.2064 C.3 1 <0> -0.1862 13 C7 -2.2297 1.8468 -0.6549 C.3 1 <0> 0.0765 14 H3 -2.5068 2.8980 -0.7342 H 1 <0> 0.0851 15 C8 -2.1306 1.4234 0.8274 C.3 1 <0> 0.0900 16 H4 -2.4425 0.3859 0.9474 H 1 <0> 0.0981 17 O3 -0.7310 1.5725 1.1626 O.3 1 <0> -0.3457 18 C9 -2.9878 2.3407 1.7018 C.3 1 <0> 0.1386 19 O4 -2.9753 1.8632 3.0486 O.3 1 <0> -0.7522 20 P1 -3.7742 2.5883 4.2435 P.3 1 <0> 2.1304 21 O5 -3.3688 4.0098 4.3167 O.2 1 <0> -1.1631 22 O6 -3.1716 1.0257 -1.3483 O.3 1 <0> -0.5480 23 F1 3.4918 3.6550 2.0411 F 1 <0> -0.1014 24 H5 1.1247 2.6235 1.8582 H 1 <0> 0.2054 25 H6 -0.3768 2.5585 -1.5583 H 1 <0> 0.0850 26 H7 -0.8182 0.8810 -2.0079 H 1 <0> 0.1046 27 H8 -2.5843 3.3528 1.6714 H 1 <0> 0.0459 28 H9 -4.0117 2.3464 1.3278 H 1 <0> 0.0601 29 H10 -3.2299 1.2085 -2.2961 H 1 <0> 0.3772 30 O7 -5.3572 2.4955 3.9646 O.3 1 <0> -1.1991 31 O8 -3.4314 1.8600 5.6378 O.3 1 <0> -1.1771 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC02043126 31 32 0 0 0 SMALL USER_CHARGES [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid @ATOM 1 C1 1.1540 2.0551 0.0021 C.2 1 <0> 0.1669 2 C2 2.3356 1.4011 -0.0128 C.2 1 <0> -0.0889 3 C3 2.3387 -0.0163 -0.0209 C.2 1 <0> 0.5490 4 O1 3.3915 -0.6284 -0.0343 O.2 1 <0> -0.5052 5 N1 1.1654 -0.6806 -0.0132 N.am 1 <0> -0.6524 6 H1 1.1596 -1.6806 -0.0188 H 1 <0> 0.4422 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.7022 8 O2 -1.0478 -0.6176 0.0088 O.2 1 <0> -0.5316 9 N2 -0.0162 1.3412 0.0094 N.am 1 <0> -0.5193 10 C5 -1.2985 2.0495 0.0193 C.3 1 <0> 0.2858 11 H2 -2.1158 1.3360 -0.0859 H 1 <0> 0.1449 12 C6 -1.4539 2.8329 1.3406 C.3 1 <0> -0.1959 13 C7 -2.1219 4.1518 0.8651 C.3 1 <0> 0.0778 14 H3 -3.2023 4.0359 0.7785 H 1 <0> 0.0915 15 C8 -1.4658 4.3285 -0.5274 C.3 1 <0> 0.0803 16 H4 -0.4849 4.7932 -0.4272 H 1 <0> 0.0912 17 O3 -1.3380 2.9980 -1.0534 O.3 1 <0> -0.3356 18 C9 -2.3629 5.1740 -1.4337 C.3 1 <0> 0.1361 19 O4 -1.6912 5.4233 -2.6701 O.3 1 <0> -0.7526 20 P1 -2.3431 6.2843 -3.8641 P.3 1 <0> 2.1315 21 O5 -3.6562 5.7071 -4.2286 O.2 1 <0> -1.1640 22 O6 -1.7908 5.2384 1.7321 O.3 1 <0> -0.5404 23 F1 3.4987 2.0885 -0.0203 F 1 <0> -0.1036 24 H5 1.1312 3.1349 0.0078 H 1 <0> 0.1891 25 H6 -2.1021 2.2980 2.0347 H 1 <0> 0.1008 26 H7 -0.4812 3.0310 1.7908 H 1 <0> 0.0950 27 H8 -3.2923 4.6383 -1.6267 H 1 <0> 0.0451 28 H9 -2.5849 6.1217 -0.9432 H 1 <0> 0.0593 29 H10 -2.0896 5.1191 2.6440 H 1 <0> 0.3780 30 O7 -2.5418 7.8072 -3.3810 O.3 1 <0> -1.1992 31 O8 -1.3679 6.2505 -5.1447 O.3 1 <0> -1.1780 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 2 23 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 25 1 18 12 26 1 19 13 14 1 20 13 15 1 21 13 22 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 27 1 27 18 28 1 28 19 20 1 29 20 21 2 30 20 30 1 31 20 31 1 32 22 29 1 @MOLECULE ZINC05972962 50 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3156 0.6716 -1.4002 C.3 1 <0> -0.1547 2 C2 0.3312 -0.8364 -1.1420 C.3 1 <0> -0.1237 3 C3 0.9795 -1.1147 0.2157 C.3 1 <0> -0.1244 4 C4 0.9951 -2.6227 0.4739 C.3 1 <0> -0.1127 5 C5 1.6434 -2.9010 1.8315 C.3 1 <0> -0.1037 6 C6 1.6587 -4.3863 2.0858 C.2 1 <0> -0.0981 7 C7 2.8090 -5.0039 2.3654 C.2 1 <0> -0.1668 8 C8 2.8239 -6.4451 2.6121 C.2 1 <0> -0.0016 9 C9 3.9904 -7.0714 2.8957 C.2 1 <0> -0.2217 10 C10 5.3664 -6.4497 3.0056 C.3 1 <0> -0.0349 11 H1 5.6494 -5.9930 2.0572 H 1 <0> 0.1021 12 C11 6.3054 -7.5824 3.3381 C.2 1 <0> -0.0598 13 C12 5.6237 -8.7144 3.4199 C.2 1 <0> -0.2431 14 C13 4.1936 -8.4975 3.1690 C.2 1 <0> 0.4118 15 O1 3.3271 -9.3537 3.1830 O.2 1 <0> -0.4595 16 C14 5.3847 -5.4025 4.1210 C.3 1 <0> -0.0891 17 C15 6.7221 -4.7081 4.1363 C.2 1 <0> -0.1830 18 C16 6.7812 -3.3999 4.1024 C.2 1 <0> -0.1315 19 C17 5.5189 -2.5852 4.2202 C.3 1 <0> -0.1071 20 C18 5.6731 -1.5665 5.3513 C.3 1 <0> -0.0863 21 C19 4.3915 -0.7394 5.4710 C.3 1 <0> -0.1822 22 C20 4.5433 0.2640 6.5851 C.2 1 <0> 0.4875 23 O2 5.5805 0.3130 7.2242 O.co2 1 <0> -0.6996 24 O3 3.6290 1.0267 6.8473 O.co2 1 <0> -0.7087 25 H2 1.3375 1.0506 -1.4010 H 1 <0> 0.0545 26 H3 -0.1463 0.8698 -2.3673 H 1 <0> 0.0511 27 H4 -0.2556 1.1686 -0.6160 H 1 <0> 0.0548 28 H5 -0.6908 -1.2155 -1.1411 H 1 <0> 0.0590 29 H6 0.9024 -1.3334 -1.9261 H 1 <0> 0.0588 30 H7 2.0014 -0.7357 0.2148 H 1 <0> 0.0644 31 H8 0.4083 -0.6177 0.9998 H 1 <0> 0.0651 32 H9 -0.0269 -3.0017 0.4747 H 1 <0> 0.0622 33 H10 1.5663 -3.1197 -0.3103 H 1 <0> 0.0617 34 H11 2.6653 -2.5219 1.8306 H 1 <0> 0.0745 35 H12 1.0722 -2.4040 2.6156 H 1 <0> 0.0837 36 H13 0.7393 -4.9512 2.0419 H 1 <0> 0.1147 37 H14 3.7284 -4.4390 2.4093 H 1 <0> 0.1276 38 H15 1.9045 -7.0100 2.5682 H 1 <0> 0.1294 39 H16 7.3707 -7.4850 3.4868 H 1 <0> 0.1486 40 H17 6.0632 -9.6745 3.6467 H 1 <0> 0.1414 41 H18 4.5970 -4.6701 3.9446 H 1 <0> 0.0924 42 H19 5.2181 -5.8913 5.0810 H 1 <0> 0.0713 43 H20 7.6317 -5.2890 4.1751 H 1 <0> 0.1068 44 H21 7.7347 -2.9052 3.9900 H 1 <0> 0.1086 45 H22 5.3356 -2.0615 3.2820 H 1 <0> 0.0642 46 H23 4.6794 -3.2455 4.4378 H 1 <0> 0.0695 47 H24 5.8564 -2.0903 6.2895 H 1 <0> 0.0589 48 H25 6.5126 -0.9063 5.1337 H 1 <0> 0.0589 49 H26 4.2082 -0.2157 4.5328 H 1 <0> 0.0544 50 H27 3.5519 -1.3997 5.6885 H 1 <0> 0.0541 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 2 22 8 38 1 23 9 14 1 24 9 10 1 25 10 11 1 26 10 12 1 27 10 16 1 28 12 13 2 29 12 39 1 30 13 14 1 31 13 40 1 32 14 15 2 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 2 37 17 43 1 38 18 19 1 39 18 44 1 40 19 20 1 41 19 45 1 42 19 46 1 43 20 21 1 44 20 47 1 45 20 48 1 46 21 22 1 47 21 49 1 48 21 50 1 49 22 23 2 50 22 24 1 @MOLECULE ZINC00901834 18 18 0 0 0 SMALL USER_CHARGES 2-(4-hydroxyphenyl)acetaldehyde @ATOM 1 C1 -2.0833 2.0051 -2.3597 C.ar 1 <0> -0.0949 2 C2 -2.8497 1.5821 -3.4284 C.ar 1 <0> -0.1424 3 C3 -3.7148 0.5080 -3.2780 C.ar 1 <0> 0.1078 4 C4 -3.8036 -0.1422 -2.0558 C.ar 1 <0> -0.1428 5 C5 -3.0309 0.2811 -0.9918 C.ar 1 <0> -0.0955 6 C6 -2.1695 1.3518 -1.1442 C.ar 1 <0> -0.0983 7 C7 -1.3278 1.8115 0.0182 C.3 1 <0> -0.1402 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3495 9 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4567 10 O2 -4.4736 0.0932 -4.3264 O.3 1 <0> -0.4996 11 H1 -1.4132 2.8442 -2.4749 H 1 <0> 0.1292 12 H2 -2.7788 2.0899 -4.3790 H 1 <0> 0.1315 13 H3 -4.4765 -0.9784 -1.9361 H 1 <0> 0.1321 14 H4 -3.0994 -0.2250 -0.0401 H 1 <0> 0.1317 15 H5 -1.8092 1.6219 0.8739 H 1 <0> 0.0990 16 H6 -1.1455 2.8828 -0.0664 H 1 <0> 0.0967 17 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.0997 18 H8 -5.3367 0.5256 -4.3827 H 1 <0> 0.3932 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 18 10 18 1 @MOLECULE ZINC01532591 39 39 0 0 0 SMALL USER_CHARGES 5-acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 3.8761 2.0424 5.5707 C.3 1 <0> -0.1659 2 C2 2.5262 1.3737 5.6122 C.2 1 <0> 0.5127 3 O1 2.3791 0.3426 6.2337 O.2 1 <0> -0.5297 4 N1 1.4825 1.9213 4.9587 N.am 1 <0> -0.7070 5 C3 0.1702 1.2712 4.9991 C.3 1 <0> 0.1334 6 H1 0.2992 0.1890 5.0150 H 1 <0> 0.0995 7 C4 -0.5827 1.7156 6.2568 C.3 1 <0> 0.0980 8 H2 -0.6670 2.8023 6.2665 H 1 <0> 0.0589 9 C5 -1.9815 1.0913 6.2485 C.3 1 <0> -0.1441 10 C6 -2.7061 1.4990 4.9631 C.3 1 <0> 0.2493 11 O2 -1.9377 1.0832 3.8323 O.3 1 <0> -0.3404 12 C7 -0.6375 1.6720 3.7619 C.3 1 <0> 0.0622 13 H3 -0.7313 2.7573 3.7249 H 1 <0> 0.0666 14 C8 0.0786 1.1786 2.5031 C.3 1 <0> 0.0893 15 H4 0.1720 0.0932 2.5400 H 1 <0> 0.1119 16 C9 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0858 17 H5 -0.8222 2.6646 1.2299 H 1 <0> 0.0998 18 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0464 19 O3 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5642 20 O4 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5217 21 O5 1.3792 1.7665 2.4336 O.3 1 <0> -0.5398 22 C11 -4.0612 0.8409 4.9197 C.2 1 <0> 0.4692 23 O6 -5.0551 1.5134 4.7795 O.co2 1 <0> -0.6154 24 O7 -2.8648 2.9189 4.9354 O.3 1 <0> -0.5697 25 O8 0.1279 1.2809 7.4180 O.3 1 <0> -0.5469 26 H6 3.8140 2.9491 4.9690 H 1 <0> 0.0703 27 H7 4.1857 2.2992 6.5838 H 1 <0> 0.0880 28 H8 4.6049 1.3626 5.1293 H 1 <0> 0.0890 29 H9 1.6001 2.7459 4.4617 H 1 <0> 0.3919 30 H10 -1.8960 0.0054 6.2897 H 1 <0> 0.1007 31 H11 -2.5436 1.4454 7.1126 H 1 <0> 0.0772 32 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.0477 33 H13 1.0099 1.4631 0.0003 H 1 <0> 0.0590 34 H14 -0.3044 1.2838 -1.9862 H 1 <0> 0.3754 35 H15 -2.0229 0.0250 1.3720 H 1 <0> 0.3770 36 H16 1.3727 2.7328 2.3980 H 1 <0> 0.3704 37 H17 -3.3173 3.2488 4.1470 H 1 <0> 0.3825 38 H18 -0.2933 1.5286 8.2525 H 1 <0> 0.3699 39 O9 -4.1638 -0.4923 5.0368 O.co2 1 <0> -0.7372 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 29 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 25 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 22 1 20 10 24 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 20 1 30 18 19 1 31 18 32 1 32 18 33 1 33 19 34 1 34 20 35 1 35 21 36 1 36 22 23 2 37 22 39 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC04096200 49 52 0 0 0 SMALL USER_CHARGES 10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione @ATOM 1 C1 2.1485 1.4819 1.2216 C.3 1 <0> -0.1506 2 C2 1.4049 2.0234 -0.0010 C.3 1 <0> -0.0532 3 C3 1.4043 3.5501 0.0597 C.3 1 <0> -0.1071 4 C4 0.7298 4.1132 -1.1955 C.3 1 <0> -0.1644 5 C5 -0.6449 3.4935 -1.3185 C.2 1 <0> 0.3591 6 O1 -1.6247 4.1836 -1.4672 O.2 1 <0> -0.4571 7 C6 -0.7595 1.9873 -1.2509 C.3 1 <0> -0.1610 8 C7 -0.0317 1.4956 0.0061 C.3 1 <0> -0.0691 9 H1 -0.5465 1.8452 0.9010 H 1 <0> 0.0779 10 C8 -0.0016 -0.0363 -0.0062 C.3 1 <0> -0.1174 11 C9 0.7102 -0.5181 -1.2724 C.3 1 <0> -0.1184 12 C10 2.1427 0.0157 -1.2884 C.3 1 <0> -0.0768 13 H2 2.6813 -0.3508 -0.4146 H 1 <0> 0.0890 14 C11 2.1116 1.5522 -1.2716 C.3 1 <0> -0.0746 15 H3 1.5514 1.9037 -2.1381 H 1 <0> 0.0724 16 C12 3.5178 2.1402 -1.3206 C.3 1 <0> -0.1214 17 C13 4.3048 1.6086 -2.5305 C.3 1 <0> -0.0981 18 C14 4.3298 0.0972 -2.4250 C.3 1 <0> -0.1229 19 C15 2.8510 -0.4057 -2.5627 C.3 1 <0> -0.0781 20 H4 2.3602 0.0279 -3.4340 H 1 <0> 0.0842 21 C16 3.0674 -1.9144 -2.7352 C.3 1 <0> -0.1140 22 C17 4.2856 -1.9717 -3.6971 C.3 1 <0> -0.1755 23 C18 5.0434 -0.6490 -3.5129 C.2 1 <0> 0.3785 24 O2 6.0090 -0.2784 -4.1363 O.2 1 <0> -0.4383 25 C19 4.8953 -0.3136 -1.0640 C.3 1 <0> -0.1427 26 H5 2.1598 0.3925 1.1869 H 1 <0> 0.0655 27 H6 3.1723 1.8561 1.2194 H 1 <0> 0.0605 28 H7 1.6432 1.8113 2.1295 H 1 <0> 0.0560 29 H8 0.8576 3.8781 0.9438 H 1 <0> 0.0687 30 H9 2.4312 3.9117 0.1132 H 1 <0> 0.0803 31 H10 0.6529 5.1070 -1.1152 H 1 <0> 0.0789 32 H11 1.3244 3.8645 -2.0745 H 1 <0> 0.0994 33 H12 -0.3434 1.5844 -2.0661 H 1 <0> 0.0953 34 H13 -1.8104 1.7024 -1.2000 H 1 <0> 0.0870 35 H14 0.5342 -0.3967 0.8720 H 1 <0> 0.0723 36 H15 -1.0216 -0.4203 0.0069 H 1 <0> 0.0655 37 H16 0.7286 -1.6078 -1.2862 H 1 <0> 0.0666 38 H17 0.1770 -0.1528 -2.1500 H 1 <0> 0.0645 39 H18 3.4485 3.2258 -1.3891 H 1 <0> 0.0682 40 H19 4.0480 1.8737 -0.4063 H 1 <0> 0.0735 41 H20 3.8102 1.9075 -3.4547 H 1 <0> 0.0653 42 H21 5.3221 1.9995 -2.5117 H 1 <0> 0.0701 43 H22 3.3058 -2.3830 -1.7804 H 1 <0> 0.0780 44 H23 2.1934 -2.3814 -3.1893 H 1 <0> 0.0776 45 H24 4.8649 -2.7501 -3.4553 H 1 <0> 0.0867 46 H25 3.9440 -2.0894 -4.7255 H 1 <0> 0.0965 47 H26 4.3251 0.1720 -0.2721 H 1 <0> 0.0819 48 H27 4.8238 -1.3955 -0.9523 H 1 <0> 0.0620 49 H28 5.9401 -0.0098 -0.9980 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 23 1 39 18 19 1 40 18 25 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 2 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC02586055 39 39 0 0 0 SMALL USER_CHARGES 5-acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.7551 1.5089 -3.5604 C.3 1 <0> -0.1710 2 C2 2.0257 2.0526 -2.3589 C.2 1 <0> 0.5112 3 O1 1.3467 3.0521 -2.4629 O.2 1 <0> -0.5557 4 N1 2.1281 1.4282 -1.1689 N.am 1 <0> -0.6962 5 C3 1.4191 1.9568 -0.0010 C.3 1 <0> 0.1348 6 H1 1.4038 3.0457 -0.0462 H 1 <0> 0.1021 7 C4 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0976 8 H2 -0.5470 1.7871 -0.8712 H 1 <0> 0.0575 9 C5 -0.7242 1.9207 1.2751 C.3 1 <0> -0.1476 10 C6 0.0710 1.4717 2.5038 C.3 1 <0> 0.2543 11 O2 1.4057 1.9745 2.4156 O.3 1 <0> -0.3451 12 C7 2.1315 1.5064 1.2770 C.3 1 <0> 0.0647 13 H3 2.1821 0.4178 1.3006 H 1 <0> 0.0754 14 C8 3.5480 2.0840 1.3022 C.3 1 <0> 0.0859 15 H4 3.4971 3.1725 1.2791 H 1 <0> 0.1091 16 C9 4.2598 1.6337 2.5795 C.3 1 <0> 0.0863 17 H5 4.3108 0.5451 2.6026 H 1 <0> 0.0996 18 C10 5.6764 2.2113 2.6046 C.3 1 <0> 0.0464 19 O3 6.3802 1.6977 3.7373 O.3 1 <0> -0.5641 20 O4 3.5347 2.1009 3.7188 O.3 1 <0> -0.5212 21 O5 4.2732 1.6168 0.1629 O.3 1 <0> -0.5426 22 C11 -0.5859 2.0058 3.7505 C.2 1 <0> 0.4667 23 O6 -0.9044 1.2492 4.6371 O.co2 1 <0> -0.6167 24 O7 0.1020 0.0440 2.5557 O.3 1 <0> -0.5532 25 O8 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5484 26 H6 2.4126 0.4945 -3.7649 H 1 <0> 0.0842 27 H7 2.5537 2.1416 -4.4248 H 1 <0> 0.0872 28 H8 3.8265 1.4972 -3.3604 H 1 <0> 0.0870 29 H9 2.6712 0.6288 -1.0858 H 1 <0> 0.3985 30 H10 -0.7828 3.0090 1.2568 H 1 <0> 0.0995 31 H11 -1.7295 1.5016 1.3186 H 1 <0> 0.0777 32 H12 6.2006 1.9278 1.6920 H 1 <0> 0.0584 33 H13 5.6245 3.2980 2.6712 H 1 <0> 0.0470 34 H14 7.2876 2.0223 3.8169 H 1 <0> 0.3748 35 H15 3.4497 3.0631 3.7635 H 1 <0> 0.3759 36 H16 4.3581 0.6546 0.1181 H 1 <0> 0.3712 37 H17 0.5912 -0.3116 3.3103 H 1 <0> 0.3755 38 H18 -0.8759 -0.4094 0.0082 H 1 <0> 0.3752 39 O9 -0.8172 3.3220 3.8760 O.co2 1 <0> -0.7420 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 29 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 25 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 11 1 19 10 22 1 20 10 24 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 21 1 27 16 17 1 28 16 18 1 29 16 20 1 30 18 19 1 31 18 32 1 32 18 33 1 33 19 34 1 34 20 35 1 35 21 36 1 36 22 23 2 37 22 39 1 38 24 37 1 39 25 38 1 @MOLECULE ZINC00895339 19 18 0 0 0 SMALL USER_CHARGES 2-ethyl-2-hydroxy-3-oxo-butanoic acid @ATOM 1 C1 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1503 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0917 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0474 4 C4 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.3251 5 O1 1.3085 -1.5373 -1.2193 O.2 1 <0> -0.4173 6 C5 0.6628 0.3308 -2.5009 C.3 1 <0> -0.1941 7 C6 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4418 8 O2 1.4057 -1.5034 1.1568 O.co2 1 <0> -0.6053 9 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5366 10 H1 -2.1495 0.9555 -1.3693 H 1 <0> 0.0642 11 H2 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0484 12 H3 -3.1578 -0.5085 -1.2779 H 1 <0> 0.0519 13 H4 -1.4190 -1.6203 0.0965 H 1 <0> 0.0729 14 H5 -1.9701 -0.1109 0.8621 H 1 <0> 0.0810 15 H6 0.1272 1.1600 -2.3408 H 1 <0> 0.0777 16 H7 1.6768 0.6040 -2.7927 H 1 <0> 0.0803 17 H8 0.2002 -0.2524 -3.2971 H 1 <0> 0.0825 18 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3711 19 O4 0.6305 0.1631 2.3838 O.co2 1 <0> -0.7491 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 7 1 10 3 9 1 11 4 5 2 12 4 6 1 13 6 15 1 14 6 16 1 15 6 17 1 16 7 8 2 17 7 19 1 18 9 18 1 @MOLECULE ZINC01529745 31 32 0 0 0 SMALL USER_CHARGES bis(4-nitrophenoxy)phosphinic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0357 2 C2 -0.0167 1.3772 0.0096 C.ar 1 <0> -0.1333 3 C3 1.1759 2.0860 0.0020 C.ar 1 <0> 0.1985 4 C4 2.3846 1.4052 -0.0127 C.ar 1 <0> -0.1325 5 C5 2.3980 0.0239 -0.0207 C.ar 1 <0> -0.0363 6 C6 1.2080 -0.6802 -0.0131 C.ar 1 <0> -0.0680 7 N1 1.2252 -2.1601 -0.0207 N.pl3 1 <0> 0.0378 8 O1 0.1776 -2.7814 -0.0137 O.2 1 <0> -0.1688 9 O2 2.2870 -2.7568 -0.0341 O.3 1 <0> -0.1697 10 O3 1.1601 3.4449 0.0099 O.3 1 <0> -0.6504 11 P1 1.1669 4.0913 1.4845 P.3 1 <0> 2.1387 12 O4 2.3235 3.5698 2.2465 O.2 1 <0> -1.0337 13 O5 1.2794 5.6931 1.3677 O.3 1 <0> -0.6504 14 C7 1.4008 6.3273 2.5635 C.ar 1 <0> 0.1987 15 C8 0.2680 6.7460 3.2462 C.ar 1 <0> -0.1336 16 C9 0.3940 7.3866 4.4636 C.ar 1 <0> -0.0355 17 C10 1.6481 7.6196 4.9970 C.ar 1 <0> -0.0681 18 C11 2.7789 7.2076 4.3163 C.ar 1 <0> -0.0362 19 C12 2.6581 6.5623 3.1008 C.ar 1 <0> -0.1326 20 N2 1.7804 8.3107 6.2991 N.pl3 1 <0> 0.0378 21 O6 2.8848 8.5161 6.7701 O.2 1 <0> -0.1697 22 O7 0.7850 8.6741 6.8996 O.3 1 <0> -0.1688 23 H1 -0.9261 -0.5563 0.0076 H 1 <0> 0.1585 24 H2 -0.9589 1.9049 0.0169 H 1 <0> 0.1587 25 H3 3.3144 1.9548 -0.0186 H 1 <0> 0.1553 26 H4 3.3387 -0.5065 -0.0325 H 1 <0> 0.1579 27 H5 -0.7117 6.5682 2.8278 H 1 <0> 0.1587 28 H6 -0.4878 7.7091 4.9974 H 1 <0> 0.1585 29 H7 3.7574 7.3907 4.7351 H 1 <0> 0.1579 30 H8 3.5416 6.2406 2.5695 H 1 <0> 0.1553 31 O8 -0.1971 3.7032 2.2468 O.3 1 <0> -1.0493 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 8 2 14 7 9 1 15 10 11 1 16 11 12 2 17 11 13 1 18 11 31 1 19 13 14 1 20 14 19 ar 21 14 15 ar 22 15 16 ar 23 15 27 1 24 16 17 ar 25 16 28 1 26 17 18 ar 27 17 20 1 28 18 19 ar 29 18 29 1 30 19 30 1 31 20 21 2 32 20 22 1 @MOLECULE ZINC00056406 31 32 0 0 0 SMALL USER_CHARGES 2-amino-3-(5-methoxy-1H-indol-3-yl)-propanoic acid @ATOM 1 C1 -3.3514 8.9375 -1.6244 C.3 1 <0> 0.0259 2 O1 -2.6547 7.6901 -1.6004 O.3 1 <0> -0.3168 3 C2 -3.4105 6.5623 -1.5228 C.ar 1 <0> 0.1193 4 C3 -4.7988 6.6600 -1.4705 C.ar 1 <0> -0.1783 5 C4 -5.5790 5.5283 -1.3913 C.ar 1 <0> -0.0752 6 C5 -4.9816 4.2724 -1.3629 C.ar 1 <0> 0.0662 7 C6 -3.5802 4.1704 -1.4156 C.ar 1 <0> -0.0768 8 C7 -2.7986 5.3252 -1.4958 C.ar 1 <0> -0.1488 9 C8 -3.2758 2.7382 -1.3684 C.2 1 <0> -0.2187 10 C9 -4.4489 2.0892 -1.2996 C.2 1 <0> 0.0984 11 N1 -5.4796 2.9886 -1.2893 N.pl3 1 <0> -0.5883 12 H1 -6.4205 2.7576 -1.2417 H 1 <0> 0.4219 13 C10 -1.9054 2.1118 -1.3981 C.3 1 <0> -0.0471 14 C11 -1.3313 2.0738 0.0196 C.3 1 <0> -0.0095 15 H2 -2.0296 1.5605 0.6807 H 1 <0> 0.1357 16 C12 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4570 17 O2 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6156 18 H3 -4.0125 8.9679 -2.4905 H 1 <0> 0.0572 19 H4 -3.9409 9.0421 -0.7135 H 1 <0> 0.0567 20 H5 -2.6323 9.7542 -1.6875 H 1 <0> 0.1033 21 H6 -5.2678 7.6326 -1.4918 H 1 <0> 0.1365 22 H7 -6.6547 5.6157 -1.3509 H 1 <0> 0.1290 23 H8 -1.7220 5.2507 -1.5368 H 1 <0> 0.1275 24 H9 -4.5620 1.0160 -1.2563 H 1 <0> 0.1808 25 H10 -1.2503 2.7012 -2.0396 H 1 <0> 0.0899 26 H11 -1.9784 1.0966 -1.7879 H 1 <0> 0.1175 27 H12 -0.8030 3.4493 1.4574 H 1 <0> 0.4303 28 H13 -0.4769 3.9432 -0.0969 H 1 <0> 0.4319 29 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7042 30 N2 -1.1446 3.4550 0.4977 N.4 1 <0> -0.6268 31 H14 -2.0448 3.9479 0.4655 H 1 <0> 0.4210 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 11 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 23 1 17 9 10 2 18 9 13 1 19 10 11 1 20 10 24 1 21 11 12 1 22 13 14 1 23 13 25 1 24 13 26 1 25 14 15 1 26 14 16 1 27 14 30 1 28 16 17 2 29 16 29 1 30 27 30 1 31 28 30 1 32 30 31 1 @MOLECULE ZINC01529747 34 33 0 0 0 SMALL USER_CHARGES (5-amino-5-carboxy-pentyl)-trimethyl-ammonium @ATOM 1 C1 -1.4652 3.9747 0.0872 C.3 1 <0> -0.0526 2 N1 -0.7547 3.4880 1.2773 N.4 1 <0> -0.2712 3 C2 -1.4423 3.9618 2.4859 C.3 1 <0> -0.0455 4 C3 0.6234 3.9965 1.2669 C.3 1 <0> -0.0517 5 C4 -0.7348 2.0192 1.2692 C.3 1 <0> -0.0089 6 C5 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1530 7 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1292 8 C7 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1269 9 C8 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0186 10 H1 -0.2789 -2.4050 -1.1679 H 1 <0> 0.1405 11 C9 1.3339 -2.5145 -2.5613 C.2 1 <0> 0.4488 12 O1 2.4876 -2.8714 -2.6000 O.co2 1 <0> -0.6105 13 H2 -2.4878 3.5974 0.0949 H 1 <0> 0.1232 14 H3 -1.4800 5.0645 0.0932 H 1 <0> 0.1241 15 H4 -0.9550 3.6231 -0.8096 H 1 <0> 0.1245 16 H5 -0.9151 3.6007 3.3690 H 1 <0> 0.1210 17 H6 -1.4571 5.0517 2.4919 H 1 <0> 0.1240 18 H7 -2.4649 3.5845 2.4937 H 1 <0> 0.1220 19 H8 1.1336 3.6450 0.3701 H 1 <0> 0.1235 20 H9 0.6086 5.0864 1.2729 H 1 <0> 0.1241 21 H10 1.1506 3.6354 2.1499 H 1 <0> 0.1213 22 H11 -1.7574 1.6419 1.2770 H 1 <0> 0.1298 23 H12 -0.2076 1.6581 2.1523 H 1 <0> 0.1271 24 H13 1.0039 1.9031 0.0027 H 1 <0> 0.0921 25 H14 -0.5459 1.8868 -0.8726 H 1 <0> 0.0967 26 H15 0.5293 -0.3651 0.8851 H 1 <0> 0.0660 27 H16 -1.0205 -0.3814 0.0098 H 1 <0> 0.0878 28 H17 0.1910 -0.1364 -2.1398 H 1 <0> 0.1158 29 H18 1.7408 -0.1202 -1.2645 H 1 <0> 0.0870 30 H19 2.4995 -2.1754 -0.2083 H 1 <0> 0.4352 31 H20 1.1369 -2.2532 0.7420 H 1 <0> 0.4151 32 O2 0.5821 -2.5520 -3.6726 O.co2 1 <0> -0.6961 33 N2 1.5493 -2.5371 -0.1451 N.4 1 <0> -0.6276 34 H21 1.5777 -3.5626 -0.1884 H 1 <0> 0.4423 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 19 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 24 1 19 6 25 1 20 7 8 1 21 7 26 1 22 7 27 1 23 8 9 1 24 8 28 1 25 8 29 1 26 9 10 1 27 9 11 1 28 9 33 1 29 11 12 2 30 11 32 1 31 30 33 1 32 31 33 1 33 33 34 1 @MOLECULE ZINC08219868 104 103 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4847 -10.4154 3.1739 C.3 1 <0> -0.1188 2 C2 2.9904 -11.6520 3.8712 C.2 1 <0> -0.1329 3 C3 3.2410 -11.6228 5.1567 C.2 1 <0> -0.1693 4 C4 2.9031 -10.3950 5.9626 C.3 1 <0> -0.0865 5 C5 2.0058 -10.7876 7.1380 C.3 1 <0> -0.0768 6 C6 1.6678 -9.5599 7.9439 C.2 1 <0> -0.1267 7 C7 0.5525 -8.9122 7.7144 C.2 1 <0> -0.1626 8 C8 0.2065 -7.6943 8.5317 C.3 1 <0> -0.0882 9 C9 -0.0963 -6.5218 7.5966 C.3 1 <0> -0.0766 10 C10 -0.4423 -5.3038 8.4139 C.2 1 <0> -0.1264 11 C11 0.4848 -4.4255 8.7052 C.2 1 <0> -0.1634 12 C12 0.1774 -3.2892 9.6462 C.3 1 <0> -0.0877 13 C13 1.2043 -3.2740 10.7802 C.3 1 <0> -0.0772 14 C14 0.8968 -2.1378 11.7212 C.2 1 <0> -0.1095 15 C15 0.1657 -2.3567 12.8139 C.2 1 <0> -0.1396 16 C16 -0.1332 -1.2523 13.7285 C.2 1 <0> -0.1210 17 C17 -0.8732 -1.4739 14.8345 C.2 1 <0> -0.1203 18 C18 -1.1721 -0.3695 15.7490 C.2 1 <0> -0.1408 19 C19 -1.9032 -0.5884 16.8418 C.2 1 <0> -0.1089 20 C20 -2.2107 0.5479 17.7828 C.3 1 <0> -0.0788 21 C21 -3.5754 1.1446 17.4330 C.3 1 <0> -0.0903 22 C22 -3.8829 2.2809 18.3740 C.2 1 <0> -0.1640 23 C23 -4.1533 3.4709 17.8977 C.2 1 <0> -0.1256 24 C24 -4.4373 4.6127 18.8393 C.3 1 <0> -0.0782 25 C25 -3.1508 5.4037 19.0843 C.3 1 <0> -0.0882 26 C26 -3.4348 6.5455 20.0259 C.2 1 <0> -0.1640 27 C27 -2.7544 6.6610 21.1394 C.2 1 <0> -0.1261 28 C28 -2.9322 7.8795 22.0082 C.3 1 <0> -0.0779 29 C29 -3.9644 7.5827 23.0978 C.3 1 <0> -0.0898 30 C30 -4.1423 8.8012 23.9666 C.2 1 <0> -0.1676 31 C31 -5.3137 9.3818 24.0487 C.2 1 <0> -0.1332 32 C32 -6.4682 8.8688 23.2271 C.3 1 <0> -0.1219 33 C33 -5.5068 10.5628 24.9647 C.3 1 <0> -0.1184 34 C34 -1.7939 5.5754 21.5516 C.3 1 <0> -0.1210 35 C35 -4.1804 3.6980 16.4081 C.3 1 <0> -0.1233 36 C36 -2.4224 -1.9721 17.1363 C.3 1 <0> -0.1243 37 C37 1.4160 -0.7540 11.4267 C.3 1 <0> -0.1238 38 C38 -1.8550 -5.0964 8.8960 C.3 1 <0> -0.1203 39 C39 2.6129 -9.0772 9.0139 C.3 1 <0> -0.1210 40 C40 3.2077 -12.9221 3.0898 C.3 1 <0> -0.1187 41 H1 3.1707 -9.5885 3.3575 H 1 <0> 0.0650 42 H2 2.4207 -10.6033 2.1021 H 1 <0> 0.0598 43 H3 1.4969 -10.1601 3.5576 H 1 <0> 0.0660 44 H4 3.6899 -12.4786 5.6389 H 1 <0> 0.1077 45 H5 3.8208 -9.9446 6.3407 H 1 <0> 0.0686 46 H6 2.3801 -9.6778 5.3300 H 1 <0> 0.0710 47 H7 1.0880 -11.2380 6.7599 H 1 <0> 0.0669 48 H8 2.5287 -11.5049 7.7706 H 1 <0> 0.0683 49 H9 -0.1190 -9.2511 6.9394 H 1 <0> 0.1071 50 H10 -0.6693 -7.9053 9.1452 H 1 <0> 0.0693 51 H11 1.0478 -7.4377 9.1754 H 1 <0> 0.0737 52 H12 0.7795 -6.3108 6.9830 H 1 <0> 0.0666 53 H13 -0.9377 -6.7784 6.9528 H 1 <0> 0.0668 54 H14 1.4696 -4.5156 8.2710 H 1 <0> 0.1076 55 H15 0.2220 -2.3453 9.1029 H 1 <0> 0.0689 56 H16 -0.8213 -3.4221 10.0621 H 1 <0> 0.0728 57 H17 1.1596 -4.2179 11.3235 H 1 <0> 0.0690 58 H18 2.2030 -3.1412 10.3642 H 1 <0> 0.0706 59 H19 -0.2064 -3.3484 13.0250 H 1 <0> 0.1115 60 H20 0.2389 -0.2606 13.5175 H 1 <0> 0.1154 61 H21 -1.2453 -2.4655 15.0455 H 1 <0> 0.1153 62 H22 -0.8000 0.6222 15.5380 H 1 <0> 0.1114 63 H23 -2.2284 0.1765 18.8074 H 1 <0> 0.0707 64 H24 -1.4432 1.3160 17.6879 H 1 <0> 0.0689 65 H25 -3.5578 1.5160 16.4084 H 1 <0> 0.0755 66 H26 -4.3430 0.3765 17.5279 H 1 <0> 0.0705 67 H27 -3.8804 2.1141 19.4410 H 1 <0> 0.1073 68 H28 -5.1887 5.2683 18.3991 H 1 <0> 0.0679 69 H29 -4.8080 4.2194 19.7859 H 1 <0> 0.0667 70 H30 -2.3995 4.7481 19.5245 H 1 <0> 0.0733 71 H31 -2.7802 5.7970 18.1377 H 1 <0> 0.0709 72 H32 -4.1993 7.2686 19.7828 H 1 <0> 0.1069 73 H33 -1.9797 8.1381 22.4707 H 1 <0> 0.0693 74 H34 -3.2780 8.7137 21.3977 H 1 <0> 0.0669 75 H35 -4.9169 7.3242 22.6352 H 1 <0> 0.0730 76 H36 -3.6187 6.7486 23.7083 H 1 <0> 0.0700 77 H37 -3.3039 9.1958 24.5215 H 1 <0> 0.1076 78 H38 -6.9436 8.0376 23.7479 H 1 <0> 0.0657 79 H39 -7.1940 9.6688 23.0809 H 1 <0> 0.0606 80 H40 -6.1020 8.5289 22.2584 H 1 <0> 0.0673 81 H41 -4.5683 10.7865 25.4719 H 1 <0> 0.0600 82 H42 -5.8196 11.4283 24.3807 H 1 <0> 0.0643 83 H43 -6.2723 10.3276 25.7042 H 1 <0> 0.0652 84 H44 -0.8320 5.7374 21.0651 H 1 <0> 0.0651 85 H45 -1.6623 5.5982 22.6334 H 1 <0> 0.0611 86 H46 -2.1925 4.6055 21.2544 H 1 <0> 0.0668 87 H47 -5.1679 3.4479 16.0204 H 1 <0> 0.0663 88 H48 -3.9611 4.7444 16.1961 H 1 <0> 0.0605 89 H49 -3.4318 3.0659 15.9306 H 1 <0> 0.0684 90 H50 -1.6924 -2.5137 17.7379 H 1 <0> 0.0691 91 H51 -3.3619 -1.8987 17.6841 H 1 <0> 0.0636 92 H52 -2.5885 -2.5048 16.2000 H 1 <0> 0.0672 93 H53 0.6860 -0.2125 10.8251 H 1 <0> 0.0687 94 H54 1.5821 -0.2214 12.3630 H 1 <0> 0.0674 95 H55 2.3555 -0.8274 10.8788 H 1 <0> 0.0632 96 H56 -1.9536 -5.4845 9.9098 H 1 <0> 0.0650 97 H57 -2.0881 -4.0316 8.8904 H 1 <0> 0.0656 98 H58 -2.5450 -5.6229 8.2366 H 1 <0> 0.0612 99 H59 3.2565 -8.2979 8.6057 H 1 <0> 0.0658 100 H60 2.0405 -8.6748 9.8497 H 1 <0> 0.0667 101 H61 3.2253 -9.9097 9.3603 H 1 <0> 0.0602 102 H62 4.2277 -12.9427 2.7062 H 1 <0> 0.0653 103 H63 3.0470 -13.7813 3.7410 H 1 <0> 0.0617 104 H64 2.5055 -12.9610 2.2570 H 1 <0> 0.0632 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 2 6 2 40 1 7 3 4 1 8 3 44 1 9 4 5 1 10 4 45 1 11 4 46 1 12 5 6 1 13 5 47 1 14 5 48 1 15 6 7 2 16 6 39 1 17 7 8 1 18 7 49 1 19 8 9 1 20 8 50 1 21 8 51 1 22 9 10 1 23 9 52 1 24 9 53 1 25 10 11 2 26 10 38 1 27 11 12 1 28 11 54 1 29 12 13 1 30 12 55 1 31 12 56 1 32 13 14 1 33 13 57 1 34 13 58 1 35 14 15 2 36 14 37 1 37 15 16 1 38 15 59 1 39 16 17 2 40 16 60 1 41 17 18 1 42 17 61 1 43 18 19 2 44 18 62 1 45 19 20 1 46 19 36 1 47 20 21 1 48 20 63 1 49 20 64 1 50 21 22 1 51 21 65 1 52 21 66 1 53 22 23 2 54 22 67 1 55 23 24 1 56 23 35 1 57 24 25 1 58 24 68 1 59 24 69 1 60 25 26 1 61 25 70 1 62 25 71 1 63 26 27 2 64 26 72 1 65 27 28 1 66 27 34 1 67 28 29 1 68 28 73 1 69 28 74 1 70 29 30 1 71 29 75 1 72 29 76 1 73 30 31 2 74 30 77 1 75 31 32 1 76 31 33 1 77 32 78 1 78 32 79 1 79 32 80 1 80 33 81 1 81 33 82 1 82 33 83 1 83 34 84 1 84 34 85 1 85 34 86 1 86 35 87 1 87 35 88 1 88 35 89 1 89 36 90 1 90 36 91 1 91 36 92 1 92 37 93 1 93 37 94 1 94 37 95 1 95 38 96 1 96 38 97 1 97 38 98 1 98 39 99 1 99 39 100 1 100 39 101 1 101 40 102 1 102 40 103 1 103 40 104 1 @MOLECULE ZINC38253912 75 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2768 0.9131 -0.1144 C.3 1 <0> -0.1520 2 C2 0.0766 -0.5716 -0.0062 C.3 1 <0> -0.0524 3 H1 0.6700 -0.8678 -0.8712 H 1 <0> 0.0769 4 C3 -1.1897 -1.3875 0.0375 C.2 1 <0> -0.1448 5 C4 -1.4220 -2.2863 -0.8868 C.2 1 <0> -0.1408 6 C5 -2.6883 -3.1022 -0.8431 C.3 1 <0> -0.0854 7 H2 -3.2817 -2.8060 0.0219 H 1 <0> 0.0720 8 C6 -2.3349 -4.5869 -0.7349 C.3 1 <0> -0.1474 9 C7 -3.4944 -2.8616 -2.1211 C.3 1 <0> 0.1346 10 C8 -2.6614 -3.2774 -3.3353 C.3 1 <0> -0.1425 11 C9 -4.7800 -3.6900 -2.0767 C.3 1 <0> -0.1825 12 O1 -3.8244 -1.4749 -2.2221 O.3 1 <0> -0.5557 13 C10 0.8827 -0.8122 1.2718 C.3 1 <0> -0.0669 14 H3 0.2964 -0.5317 2.1468 H 1 <0> 0.0716 15 C11 1.3128 -2.2994 1.3655 C.3 1 <0> -0.1159 16 C12 2.8636 -2.2994 1.4782 C.3 1 <0> -0.1175 17 C13 3.1604 -0.9133 2.0549 C.3 1 <0> -0.0597 18 H4 2.9173 -0.8769 3.1168 H 1 <0> 0.0850 19 C14 2.1829 -0.0244 1.2324 C.3 1 <0> -0.0514 20 C15 2.2015 1.3600 1.8373 C.3 1 <0> -0.1082 21 C16 3.5883 1.9665 1.5650 C.3 1 <0> -0.1188 22 C17 4.7064 1.1167 2.1657 C.3 1 <0> -0.0897 23 C18 4.5320 -0.3598 1.8060 C.2 1 <0> -0.0787 24 C19 5.5192 -1.0988 1.3001 C.2 1 <0> -0.1438 25 C20 6.8394 -0.5044 1.0783 C.2 1 <0> -0.1077 26 C21 7.8385 -1.2523 0.5663 C.2 1 <0> -0.0816 27 C22 7.6337 -2.7092 0.2017 C.3 1 <0> -0.1148 28 C23 8.8076 -3.5171 0.7643 C.3 1 <0> 0.1115 29 H5 8.8135 -3.4387 1.8515 H 1 <0> 0.0667 30 C24 10.1244 -2.9735 0.2084 C.3 1 <0> -0.1052 31 C25 10.3642 -1.5551 0.7354 C.3 1 <0> 0.1476 32 H6 11.2795 -1.1522 0.3019 H 1 <0> 0.0696 33 C26 9.1839 -0.6892 0.3279 C.2 1 <0> -0.1288 34 C27 9.3504 0.5170 -0.2143 C.2 1 <0> -0.1612 35 O2 10.4780 -1.5835 2.1596 O.3 1 <0> -0.5549 36 O3 8.6645 -4.8881 0.3877 O.3 1 <0> -0.5685 37 C28 2.6778 0.0616 -0.2128 C.3 1 <0> -0.1535 38 H7 0.6390 1.5032 -0.1460 H 1 <0> 0.0668 39 H8 -0.8511 1.0845 -1.0249 H 1 <0> 0.0542 40 H9 -0.8702 1.2093 0.7506 H 1 <0> 0.0532 41 H10 -1.9056 -1.2312 0.8308 H 1 <0> 0.1022 42 H11 -0.7061 -2.4425 -1.6802 H 1 <0> 0.1066 43 H12 -3.2508 -5.1770 -0.7033 H 1 <0> 0.0600 44 H13 -1.7415 -4.8831 -1.5999 H 1 <0> 0.0610 45 H14 -1.7606 -4.7582 0.1755 H 1 <0> 0.0576 46 H15 -2.4096 -4.3351 -3.2582 H 1 <0> 0.0717 47 H16 -3.2357 -3.1060 -4.2458 H 1 <0> 0.0604 48 H17 -1.7455 -2.6872 -3.3669 H 1 <0> 0.0641 49 H18 -5.3734 -3.3938 -1.2117 H 1 <0> 0.0570 50 H19 -5.3542 -3.5186 -2.9872 H 1 <0> 0.0637 51 H20 -4.5282 -4.7477 -1.9997 H 1 <0> 0.0693 52 H21 -4.3532 -1.1417 -1.4843 H 1 <0> 0.3728 53 H22 0.8732 -2.7612 2.2496 H 1 <0> 0.0617 54 H23 1.0027 -2.8361 0.4689 H 1 <0> 0.0669 55 H24 3.2015 -3.0812 2.1585 H 1 <0> 0.0634 56 H25 3.3223 -2.4155 0.4963 H 1 <0> 0.0698 57 H26 1.4308 1.9763 1.3745 H 1 <0> 0.0712 58 H27 2.0299 1.2965 2.9118 H 1 <0> 0.0626 59 H28 3.7383 2.0409 0.4879 H 1 <0> 0.0682 60 H29 3.6301 2.9660 1.9980 H 1 <0> 0.0621 61 H30 5.6665 1.4672 1.7871 H 1 <0> 0.0705 62 H31 4.6906 1.2178 3.2509 H 1 <0> 0.0710 63 H32 5.3457 -2.1359 1.0538 H 1 <0> 0.1184 64 H33 7.0129 0.5327 1.3246 H 1 <0> 0.1173 65 H34 6.7000 -3.0683 0.6345 H 1 <0> 0.0774 66 H35 7.6012 -2.8153 -0.8826 H 1 <0> 0.0808 67 H36 10.9442 -3.6199 0.5217 H 1 <0> 0.0814 68 H37 10.0768 -2.9523 -0.8804 H 1 <0> 0.0836 69 H38 8.4899 1.1081 -0.4911 H 1 <0> 0.1053 70 H39 10.3458 0.9032 -0.3769 H 1 <0> 0.1065 71 H40 10.6310 -0.7164 2.5593 H 1 <0> 0.3799 72 H41 7.8521 -5.3019 0.7102 H 1 <0> 0.3788 73 H42 2.0012 0.6902 -0.7918 H 1 <0> 0.0616 74 H43 3.6784 0.4936 -0.2292 H 1 <0> 0.0623 75 H44 2.7064 -0.9377 -0.6472 H 1 <0> 0.0539 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 41 1 10 5 6 1 11 5 42 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 43 1 16 8 44 1 17 8 45 1 18 9 10 1 19 9 11 1 20 9 12 1 21 10 46 1 22 10 47 1 23 10 48 1 24 11 49 1 25 11 50 1 26 11 51 1 27 12 52 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 53 1 33 15 54 1 34 16 17 1 35 16 55 1 36 16 56 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 37 1 42 20 21 1 43 20 57 1 44 20 58 1 45 21 22 1 46 21 59 1 47 21 60 1 48 22 23 1 49 22 61 1 50 22 62 1 51 23 24 2 52 24 25 1 53 24 63 1 54 25 26 2 55 25 64 1 56 26 33 1 57 26 27 1 58 27 28 1 59 27 65 1 60 27 66 1 61 28 29 1 62 28 30 1 63 28 36 1 64 30 31 1 65 30 67 1 66 30 68 1 67 31 32 1 68 31 33 1 69 31 35 1 70 33 34 2 71 34 69 1 72 34 70 1 73 35 71 1 74 36 72 1 75 37 73 1 76 37 74 1 77 37 75 1 @MOLECULE ZINC03792789 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4201 -1.5528 -2.6432 C.3 1 <0> -0.1212 2 C2 -1.2190 -1.5314 -1.7332 C.2 1 <0> -0.1255 3 C3 -1.2029 -0.6563 -0.7418 C.2 1 <0> -0.0782 4 C4 -0.0681 -0.5214 0.2316 C.3 1 <0> -0.0192 5 C5 0.8172 -1.7684 0.1843 C.3 1 <0> -0.1098 6 C6 1.1655 -2.0636 -1.2797 C.3 1 <0> -0.1206 7 C7 -0.1112 -2.5086 -1.9997 C.3 1 <0> -0.0787 8 C8 0.7675 0.7079 -0.1308 C.3 1 <0> -0.1365 9 C9 -0.6295 -0.3512 1.6446 C.3 1 <0> -0.1375 10 C10 -2.3201 0.2030 -0.5899 C.2 1 <0> -0.1480 11 C11 -3.5624 -0.3211 -0.4200 C.2 1 <0> -0.0798 12 C12 -4.6573 0.5283 -0.1833 C.2 1 <0> -0.1528 13 C13 -5.9050 0.0019 -0.0126 C.2 1 <0> -0.0566 14 C14 -6.9968 0.8488 0.2234 C.2 1 <0> -0.1999 15 C15 -8.2553 0.3179 0.3955 C.2 1 <0> -0.0594 16 C16 -9.3462 1.1641 0.6314 C.2 1 <0> -0.0882 17 C17 -10.5794 0.6304 0.9298 C.2 1 <0> -0.1301 18 C18 -10.7006 -0.7382 1.2200 C.2 1 <0> 0.4431 19 O1 -9.6079 -1.4940 1.3389 O.co2 1 <0> -0.6894 20 O2 -11.9083 -1.2823 1.3766 O.co2 1 <0> -0.7040 21 C19 -9.1697 2.6590 0.5584 C.3 1 <0> -0.1179 22 C20 -4.4534 2.0200 -0.1179 C.3 1 <0> -0.1094 23 H1 -2.2469 -2.2569 -3.4570 H 1 <0> 0.0516 24 H2 -3.2993 -1.8607 -2.0772 H 1 <0> 0.0712 25 H3 -2.5828 -0.5562 -3.0535 H 1 <0> 0.0645 26 H4 1.7320 -1.5896 0.7494 H 1 <0> 0.0625 27 H5 0.2798 -2.6154 0.6107 H 1 <0> 0.0639 28 H6 1.5612 -1.1637 -1.7506 H 1 <0> 0.0658 29 H7 1.9074 -2.8609 -1.3260 H 1 <0> 0.0614 30 H8 -0.4062 -3.4954 -1.6430 H 1 <0> 0.0708 31 H9 0.0788 -2.5559 -3.0720 H 1 <0> 0.0674 32 H10 0.1412 1.5990 -0.0861 H 1 <0> 0.0547 33 H11 1.5921 0.8076 0.5750 H 1 <0> 0.0536 34 H12 1.1644 0.5931 -1.1395 H 1 <0> 0.0552 35 H13 -1.1585 -1.2582 1.9372 H 1 <0> 0.0545 36 H14 0.1888 -0.1672 2.3409 H 1 <0> 0.0515 37 H15 -1.3186 0.4931 1.6626 H 1 <0> 0.0602 38 H16 -2.1839 1.2742 -0.6092 H 1 <0> 0.1130 39 H17 -3.7085 -1.3902 -0.4668 H 1 <0> 0.1107 40 H18 -6.0511 -1.0672 -0.0594 H 1 <0> 0.1118 41 H19 -6.8507 1.9179 0.2702 H 1 <0> 0.1097 42 H20 -8.4014 -0.7512 0.3487 H 1 <0> 0.1802 43 H21 -11.4538 1.2642 0.9407 H 1 <0> 0.1138 44 H22 -9.3601 2.9981 -0.4598 H 1 <0> 0.0644 45 H23 -9.8713 3.1413 1.2391 H 1 <0> 0.0621 46 H24 -8.1502 2.9188 0.8433 H 1 <0> 0.0666 47 H25 -4.5710 2.4467 -1.1140 H 1 <0> 0.0585 48 H26 -5.1908 2.4584 0.5545 H 1 <0> 0.0627 49 H27 -3.4510 2.2338 0.2530 H 1 <0> 0.0573 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 1 16 6 28 1 17 6 29 1 18 7 30 1 19 7 31 1 20 8 32 1 21 8 33 1 22 8 34 1 23 9 35 1 24 9 36 1 25 9 37 1 26 10 11 2 27 10 38 1 28 11 12 1 29 11 39 1 30 12 13 2 31 12 22 1 32 13 14 1 33 13 40 1 34 14 15 2 35 14 41 1 36 15 16 1 37 15 42 1 38 16 17 2 39 16 21 1 40 17 18 1 41 17 43 1 42 18 19 2 43 18 20 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE ZINC13520456 21 21 0 0 0 SMALL USER_CHARGES 4-[(Z)-3-hydroxyprop-1-enyl]phenol @ATOM 1 C1 0.6408 -1.7854 -1.5108 C.ar 1 <0> -0.0889 2 C2 1.5716 -2.3373 -2.3649 C.ar 1 <0> -0.1443 3 C3 1.1679 -3.2192 -3.3586 C.ar 1 <0> 0.1073 4 C4 -0.1733 -3.5531 -3.4926 C.ar 1 <0> -0.1462 5 C5 -1.1093 -3.0102 -2.6384 C.ar 1 <0> -0.0993 6 C6 -0.7074 -2.1235 -1.6382 C.ar 1 <0> -0.0714 7 C7 -1.7076 -1.5393 -0.7205 C.2 1 <0> -0.1125 8 C8 -2.7487 -2.2607 -0.3284 C.2 1 <0> -0.1400 9 C9 -2.8206 -3.7270 -0.6690 C.3 1 <0> 0.0918 10 O1 -3.2569 -4.4612 0.4767 O.3 1 <0> -0.5721 11 O2 2.0874 -3.7563 -4.2024 O.3 1 <0> -0.4997 12 H1 0.9550 -1.0962 -0.7410 H 1 <0> 0.1307 13 H2 2.6156 -2.0797 -2.2640 H 1 <0> 0.1314 14 H3 -0.4835 -4.2394 -4.2667 H 1 <0> 0.1312 15 H4 -2.1522 -3.2705 -2.7432 H 1 <0> 0.1308 16 H5 -1.5905 -0.5248 -0.3692 H 1 <0> 0.1296 17 H6 -3.5452 -1.7975 0.2350 H 1 <0> 0.1252 18 H7 -1.8343 -4.0784 -0.9718 H 1 <0> 0.0648 19 H8 -3.5262 -3.8760 -1.4864 H 1 <0> 0.0561 20 H9 -3.3263 -5.4145 0.3298 H 1 <0> 0.3830 21 H10 2.2403 -3.2339 -5.0017 H 1 <0> 0.3926 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE ZINC15721425 72 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7015 1.3098 0.3658 C.3 1 <0> -0.1782 2 C2 0.0006 -0.0007 0.0044 C.3 1 <0> 0.0142 3 H1 0.6429 0.1581 -0.8618 H 1 <0> 0.1609 4 C3 0.8356 -0.4615 1.1712 C.2 1 <0> 0.5179 5 O1 0.3695 -1.2322 1.9835 O.2 1 <0> -0.5000 6 N1 2.1002 -0.0173 1.3121 N.am 1 <0> -0.5835 7 C4 2.7540 0.9967 0.4649 C.3 1 <0> 0.0854 8 C5 3.8759 1.5913 1.3524 C.3 1 <0> -0.1336 9 C6 4.3591 0.3362 2.1262 C.3 1 <0> -0.1274 10 C7 3.0541 -0.4592 2.3399 C.3 1 <0> 0.1198 11 H2 3.2501 -1.5257 2.2297 H 1 <0> 0.1147 12 C8 2.4973 -0.1764 3.7114 C.2 1 <0> 0.5109 13 O2 1.4082 0.3443 3.8281 O.2 1 <0> -0.5247 14 N2 3.2095 -0.5022 4.8082 N.am 1 <0> -0.7099 15 C9 2.6682 -0.2273 6.1415 C.3 1 <0> 0.1093 16 C10 3.6527 -0.6836 7.1872 C.2 1 <0> 0.5346 17 O3 4.7032 -1.1886 6.8518 O.2 1 <0> -0.5283 18 N3 3.3659 -0.5304 8.4952 N.am 1 <0> -0.5947 19 C11 2.1294 0.0589 9.0404 C.3 1 <0> 0.0954 20 C12 2.0000 -0.5378 10.4640 C.3 1 <0> -0.1329 21 C13 3.4828 -0.5831 10.9188 C.3 1 <0> -0.1265 22 C14 4.2316 -0.9290 9.6146 C.3 1 <0> 0.1232 23 H3 5.1709 -0.3776 9.5714 H 1 <0> 0.0950 24 C15 4.5004 -2.4105 9.5523 C.2 1 <0> 0.5127 25 O4 4.0186 -3.0773 8.6612 O.2 1 <0> -0.5235 26 N4 5.2761 -2.9946 10.4870 N.am 1 <0> -0.6992 27 C16 5.5373 -4.4348 10.4265 C.3 1 <0> 0.0788 28 H4 5.6055 -4.7482 9.3847 H 1 <0> 0.0825 29 C17 6.8551 -4.7445 11.1396 C.3 1 <0> -0.1055 30 C18 8.0116 -4.0911 10.3803 C.3 1 <0> -0.1308 31 C19 9.3294 -4.4009 11.0934 C.3 1 <0> 0.0903 32 N5 10.4368 -3.7752 10.3665 N.pl3 1 <0> -0.6889 33 C20 11.7194 -3.9164 10.8205 C.cat 1 <0> 0.7379 34 N6 12.7262 -3.3475 10.1596 N.pl3 1 <0> -0.7997 35 N7 11.9614 -4.6226 11.9236 N.pl3 1 <0> -0.7938 36 C21 4.4138 -5.1780 11.1021 C.2 1 <0> 0.4873 37 O5 3.4813 -4.5617 11.5891 O.co2 1 <0> -0.6783 38 O6 4.4374 -6.3955 11.1618 O.co2 1 <0> -0.6938 39 N8 -1.0049 -1.0236 -0.3126 N.4 1 <0> -0.6216 40 H5 0.0436 2.0605 0.6295 H 1 <0> 0.1100 41 H6 -1.2820 1.6585 -0.4883 H 1 <0> 0.0984 42 H7 -1.3662 1.1441 1.2136 H 1 <0> 0.0937 43 H8 3.1801 0.5311 -0.4238 H 1 <0> 0.0882 44 H9 2.0418 1.7723 0.1835 H 1 <0> 0.0861 45 H10 4.6778 2.0069 0.7423 H 1 <0> 0.1010 46 H11 3.4775 2.3418 2.0352 H 1 <0> 0.0848 47 H12 5.0698 -0.2350 1.5290 H 1 <0> 0.0990 48 H13 4.7972 0.6184 3.0836 H 1 <0> 0.0971 49 H14 4.0806 -0.9187 4.7148 H 1 <0> 0.4132 50 H15 2.4937 0.8432 6.2491 H 1 <0> 0.0991 51 H16 1.7278 -0.7634 6.2694 H 1 <0> 0.1009 52 H17 2.2164 1.1442 9.0904 H 1 <0> 0.0773 53 H18 1.2723 -0.2261 8.4302 H 1 <0> 0.0796 54 H19 1.4131 0.1155 11.1096 H 1 <0> 0.0917 55 H20 1.5709 -1.5393 10.4304 H 1 <0> 0.0873 56 H21 3.7980 0.3869 11.3032 H 1 <0> 0.0857 57 H22 3.6334 -1.3626 11.6656 H 1 <0> 0.1006 58 H23 5.6614 -2.4613 11.1998 H 1 <0> 0.3873 59 H24 6.8195 -4.3516 12.1556 H 1 <0> 0.0692 60 H25 7.0056 -5.8236 11.1723 H 1 <0> 0.0908 61 H26 8.0473 -4.4841 9.3643 H 1 <0> 0.0791 62 H27 7.8611 -3.0121 10.3476 H 1 <0> 0.0768 63 H28 9.2938 -4.0079 12.1095 H 1 <0> 0.0934 64 H29 9.4799 -5.4799 11.1262 H 1 <0> 0.0950 65 H30 10.2605 -3.2609 9.5632 H 1 <0> 0.4344 66 H31 12.5499 -2.8332 9.3563 H 1 <0> 0.4391 67 H32 11.2282 -5.0368 12.4049 H 1 <0> 0.4415 68 H33 12.8710 -4.7227 12.2455 H 1 <0> 0.4386 69 H34 -1.5639 -0.7150 -1.0938 H 1 <0> 0.4428 70 H35 -0.5419 -1.8879 -0.5509 H 1 <0> 0.4395 71 H36 13.6357 -3.4476 10.4816 H 1 <0> 0.4387 72 H37 -1.5995 -1.1706 0.4893 H 1 <0> 0.4440 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 4 1 7 2 39 1 8 4 5 2 9 4 6 am 10 6 10 1 11 6 7 1 12 7 8 1 13 7 43 1 14 7 44 1 15 8 9 1 16 8 45 1 17 8 46 1 18 9 10 1 19 9 47 1 20 9 48 1 21 10 11 1 22 10 12 1 23 12 13 2 24 12 14 am 25 14 15 1 26 14 49 1 27 15 16 1 28 15 50 1 29 15 51 1 30 16 17 2 31 16 18 am 32 18 22 1 33 18 19 1 34 19 20 1 35 19 52 1 36 19 53 1 37 20 21 1 38 20 54 1 39 20 55 1 40 21 22 1 41 21 56 1 42 21 57 1 43 22 23 1 44 22 24 1 45 24 25 2 46 24 26 am 47 26 27 1 48 26 58 1 49 27 28 1 50 27 29 1 51 27 36 1 52 29 30 1 53 29 59 1 54 29 60 1 55 30 31 1 56 30 61 1 57 30 62 1 58 31 32 1 59 31 63 1 60 31 64 1 61 32 33 1 62 32 65 1 63 33 34 2 64 33 35 1 65 34 66 1 66 34 71 1 67 35 67 1 68 35 68 1 69 36 37 2 70 36 38 1 71 39 69 1 72 39 70 1 73 39 72 1 @MOLECULE ZINC13703988 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1993 2.5899 0.9278 C.3 1 <0> -0.1400 2 C2 0.3959 1.3097 0.1575 C.2 1 <0> -0.0542 3 C3 0.5730 1.3840 -1.1559 C.2 1 <0> -0.2296 4 C4 0.7594 0.1679 -1.9544 C.2 1 <0> 0.3936 5 O1 0.7166 0.2007 -3.1664 O.2 1 <0> -0.4680 6 C5 1.0066 -1.1306 -1.2143 C.3 1 <0> -0.1588 7 C6 0.0532 -1.1587 -0.0110 C.3 1 <0> -0.0366 8 C7 0.3879 0.0141 0.9130 C.3 1 <0> 0.1962 9 C8 -0.6444 0.0873 2.0085 C.2 1 <0> -0.1959 10 C9 -0.2680 0.0064 3.2870 C.2 1 <0> -0.0893 11 C10 1.1083 -0.3553 3.6223 C.2 1 <0> -0.0356 12 C11 1.9317 0.5616 4.1860 C.2 1 <0> -0.2484 13 C12 3.2868 0.2402 4.4286 C.2 1 <0> 0.5036 14 O2 3.7422 -0.8285 4.0389 O.co2 1 <0> -0.6865 15 O3 4.0059 1.0302 5.0287 O.co2 1 <0> -0.7142 16 C13 1.6113 -1.7478 3.3411 C.3 1 <0> -0.0739 17 O4 1.6750 -0.1957 1.4971 O.3 1 <0> -0.5132 18 C14 -1.3915 -1.0362 -0.4996 C.3 1 <0> -0.1493 19 C15 0.2284 -2.4743 0.7501 C.3 1 <0> -0.1417 20 H1 1.1677 2.9722 1.2505 H 1 <0> 0.0831 21 H2 -0.2879 3.3270 0.2894 H 1 <0> 0.0715 22 H3 -0.4242 2.3966 1.8007 H 1 <0> 0.0792 23 H4 0.5796 2.3488 -1.6412 H 1 <0> 0.1315 24 H5 0.8007 -1.9763 -1.8704 H 1 <0> 0.0910 25 H6 2.0399 -1.1702 -0.8698 H 1 <0> 0.1129 26 H7 -1.6887 0.2052 1.7595 H 1 <0> 0.1188 27 H8 -0.9802 0.2081 4.0734 H 1 <0> 0.1168 28 H9 1.5527 1.5379 4.4498 H 1 <0> 0.0892 29 H10 0.7978 -2.3546 2.9434 H 1 <0> 0.0301 30 H11 2.4201 -1.7016 2.6118 H 1 <0> 0.0994 31 H12 1.9798 -2.1944 4.2646 H 1 <0> 0.0521 32 H13 2.0246 0.5747 1.9656 H 1 <0> 0.3878 33 H14 -1.6220 -1.8686 -1.1644 H 1 <0> 0.0622 34 H15 -2.0671 -1.0563 0.3555 H 1 <0> 0.0665 35 H16 -1.5145 -0.0964 -1.0379 H 1 <0> 0.0543 36 H17 1.2636 -2.5695 1.0777 H 1 <0> 0.0820 37 H18 -0.4298 -2.4818 1.6189 H 1 <0> 0.0638 38 H19 -0.0239 -3.3089 0.0960 H 1 <0> 0.0496 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 23 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 24 1 13 6 25 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 17 1 19 9 10 2 20 9 26 1 21 10 11 1 22 10 27 1 23 11 12 2 24 11 16 1 25 12 13 1 26 12 28 1 27 13 14 2 28 13 15 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 18 33 1 34 18 34 1 35 18 35 1 36 19 36 1 37 19 37 1 38 19 38 1 @MOLECULE ZINC08215481 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2417 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4284 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1445 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3082 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4446 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.3016 7 C5 -1.9217 3.6335 1.4962 C.3 1 <0> 0.0379 8 H1 -1.3143 3.0401 2.1797 H 1 <0> 0.0826 9 C6 -1.4255 5.0963 1.4618 C.3 1 <0> 0.0470 10 H2 -0.5729 5.2262 2.1283 H 1 <0> 0.0932 11 C7 -1.0021 5.3147 -0.0077 C.3 1 <0> 0.0874 12 H3 -1.8174 5.7638 -0.5748 H 1 <0> 0.1032 13 O1 -0.7107 3.9916 -0.5082 O.3 1 <0> -0.3308 14 C8 0.2442 6.1994 -0.0770 C.3 1 <0> 0.1419 15 O2 0.5506 6.4845 -1.4433 O.3 1 <0> -0.7599 16 P1 1.8029 7.3924 -1.8902 P.3 1 <0> 2.2795 17 O3 1.7236 8.7634 -1.1824 O.2 1 <0> -1.1150 18 O4 3.1186 6.6847 -1.4962 O.3 1 <0> -1.1255 19 O5 1.7667 7.6089 -3.4851 O.3 1 <0> -1.0900 20 P2 2.5077 8.6221 -4.4933 P.3 1 <0> 2.2105 21 O6 2.5744 10.0472 -3.8460 O.2 1 <0> -1.1920 22 O7 3.9605 8.1084 -4.7759 O.3 1 <0> -1.2029 23 O8 1.7092 8.6967 -5.8391 O.3 1 <0> -1.2033 24 O9 -2.4803 5.9914 1.8201 O.3 1 <0> -0.5309 25 O10 -3.2985 3.5776 1.8747 O.3 1 <0> -0.5325 26 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5594 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6407 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6576 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5986 30 O11 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5184 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8241 32 H4 0.8596 1.9297 0.0042 H 1 <0> 0.2316 33 H5 -2.6672 3.2554 -0.5171 H 1 <0> 0.1210 34 H6 0.0579 7.1319 0.4558 H 1 <0> 0.0753 35 H7 1.0847 5.6798 0.3830 H 1 <0> 0.0576 36 H8 -2.8238 5.8568 2.7140 H 1 <0> 0.3709 37 H9 -3.4704 3.8758 2.7784 H 1 <0> 0.3758 38 H10 -5.7353 -1.7602 0.0529 H 1 <0> 0.4119 39 H11 -5.8993 -0.0882 0.0636 H 1 <0> 0.4281 40 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4136 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 26 1 9 5 6 1 10 6 13 1 11 6 7 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 25 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 34 1 24 14 35 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 24 36 1 34 25 37 1 35 26 27 2 36 27 31 1 37 27 28 1 38 28 29 am 39 28 40 1 40 29 30 2 41 31 39 1 42 31 38 1 @MOLECULE ZINC13507096 53 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14E)-icosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 9.6046 0.7133 1.2403 C.3 1 <0> -0.1540 2 C2 8.3409 0.5692 0.3899 C.3 1 <0> -0.1257 3 C3 7.3401 1.6608 0.7745 C.3 1 <0> -0.1220 4 C4 6.0764 1.5167 -0.0758 C.3 1 <0> -0.1150 5 C5 5.0757 2.6083 0.3088 C.3 1 <0> -0.0917 6 C6 3.8309 2.4663 -0.5288 C.2 1 <0> -0.1635 7 C7 2.6610 2.3557 0.0501 C.2 1 <0> -0.1471 8 C8 1.4163 2.2138 -0.7874 C.3 1 <0> -0.0735 9 C9 0.6686 0.9737 -0.3700 C.2 1 <0> -0.1603 10 C10 -0.6026 1.0478 -0.0621 C.2 1 <0> -0.1436 11 C11 -1.3558 2.3355 -0.2756 C.3 1 <0> -0.0852 12 C12 -2.5849 2.0669 -1.1051 C.2 1 <0> -0.1625 13 C13 -3.7589 2.4694 -0.6858 C.2 1 <0> -0.1399 14 C14 -3.8635 3.3402 0.5397 C.3 1 <0> -0.0844 15 C15 -4.6518 4.5811 0.2085 C.2 1 <0> -0.1715 16 C16 -5.6856 4.9151 0.9403 C.2 1 <0> -0.1381 17 C17 -5.9832 4.1631 2.2120 C.3 1 <0> -0.1050 18 C18 -6.1154 5.1532 3.3709 C.3 1 <0> -0.0919 19 C19 -6.4175 4.3898 4.6619 C.3 1 <0> -0.1583 20 C20 -6.5477 5.3650 5.8035 C.2 1 <0> 0.4573 21 O1 -6.4128 6.5491 5.6048 O.co2 1 <0> -0.6421 22 H1 10.0502 1.6926 1.0658 H 1 <0> 0.0531 23 H2 9.3463 0.6143 2.2946 H 1 <0> 0.0537 24 H3 10.3175 -0.0643 0.9663 H 1 <0> 0.0525 25 H4 7.8952 -0.4101 0.5644 H 1 <0> 0.0604 26 H5 8.5991 0.6683 -0.6644 H 1 <0> 0.0599 27 H6 7.7858 2.6401 0.6001 H 1 <0> 0.0611 28 H7 7.0819 1.5618 1.8289 H 1 <0> 0.0616 29 H8 5.6308 0.5374 0.0987 H 1 <0> 0.0619 30 H9 6.3347 1.6157 -1.1301 H 1 <0> 0.0611 31 H10 5.5213 3.5876 0.1343 H 1 <0> 0.0692 32 H11 4.8174 2.5092 1.3631 H 1 <0> 0.0654 33 H12 3.9034 2.4558 -1.6063 H 1 <0> 0.1064 34 H13 2.5885 2.3662 1.1276 H 1 <0> 0.1088 35 H14 1.6929 2.1346 -1.8388 H 1 <0> 0.0709 36 H15 0.7802 3.0872 -0.6438 H 1 <0> 0.0865 37 H16 1.1796 0.0232 -0.3290 H 1 <0> 0.1081 38 H17 -1.1107 0.1861 0.3449 H 1 <0> 0.1102 39 H18 -1.6515 2.7477 0.6892 H 1 <0> 0.0873 40 H19 -0.7158 3.0489 -0.7948 H 1 <0> 0.0817 41 H20 -2.4979 1.5425 -2.0452 H 1 <0> 0.1068 42 H21 -4.6519 2.1773 -1.2185 H 1 <0> 0.1086 43 H22 -4.3682 2.7903 1.3341 H 1 <0> 0.0874 44 H23 -2.8642 3.6222 0.8713 H 1 <0> 0.0808 45 H24 -4.3643 5.1951 -0.6323 H 1 <0> 0.1048 46 H25 -6.3248 5.7294 0.6324 H 1 <0> 0.1078 47 H26 -6.9159 3.6108 2.0977 H 1 <0> 0.0657 48 H27 -5.1714 3.4662 2.4203 H 1 <0> 0.0712 49 H28 -5.1827 5.7055 3.4852 H 1 <0> 0.0602 50 H29 -6.9272 5.8502 3.1625 H 1 <0> 0.0600 51 H30 -7.3502 3.8375 4.5477 H 1 <0> 0.0621 52 H31 -5.6057 3.6928 4.8703 H 1 <0> 0.0618 53 O2 -6.8136 4.9181 7.0409 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 2 18 6 33 1 19 7 8 1 20 7 34 1 21 8 9 1 22 8 35 1 23 8 36 1 24 9 10 2 25 9 37 1 26 10 11 1 27 10 38 1 28 11 12 1 29 11 39 1 30 11 40 1 31 12 13 2 32 12 41 1 33 13 14 1 34 13 42 1 35 14 15 1 36 14 43 1 37 14 44 1 38 15 16 2 39 15 45 1 40 16 17 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 53 1 @MOLECULE ZINC04544630 23 23 0 0 0 SMALL USER_CHARGES 3-fluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 -0.7293 1.5795 1.2665 C.3 1 <0> 0.0883 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1107 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0849 4 C3 1.4235 1.6160 -0.0029 C.3 1 <0> 0.0856 5 H2 1.9641 1.2209 0.8573 H 1 <0> 0.0823 6 C4 2.1152 1.1676 -1.2939 C.3 1 <0> 0.0459 7 H3 2.1729 0.0793 -1.3176 H 1 <0> 0.0859 8 C5 1.3032 1.6639 -2.4941 C.3 1 <0> 0.0497 9 H4 1.7588 1.3033 -3.4164 H 1 <0> 0.0975 10 C6 -0.1283 1.1319 -2.3871 C.3 1 <0> 0.2464 11 H5 -0.1150 0.0427 -2.4244 H 1 <0> 0.0693 12 O1 -0.7027 1.5594 -1.1503 O.3 1 <0> -0.3765 13 O2 -0.9068 1.6366 -3.4739 O.3 1 <0> -0.5326 14 F1 1.2830 3.0628 -2.4986 F 1 <0> -0.1758 15 O3 3.4332 1.7174 -1.3459 O.3 1 <0> -0.5484 16 O4 1.4060 3.0435 0.0586 O.3 1 <0> -0.5366 17 O5 -2.0300 0.9917 1.3355 O.3 1 <0> -0.5693 18 H6 -0.1544 1.2941 2.1475 H 1 <0> 0.0654 19 H7 -0.8226 2.6648 1.2293 H 1 <0> 0.0700 20 H8 -1.8270 1.3395 -3.4699 H 1 <0> 0.3946 21 H9 3.9300 1.4737 -2.1388 H 1 <0> 0.3900 22 H10 2.2843 3.4481 0.0554 H 1 <0> 0.3874 23 H11 -2.5426 1.2607 2.1101 H 1 <0> 0.3853 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 15 21 1 22 16 22 1 23 17 23 1 @MOLECULE ZINC13507098 53 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -2.2522 -0.0682 -2.7820 C.3 1 <0> -0.1542 2 C2 -1.5052 -0.4716 -1.5092 C.3 1 <0> -0.1254 3 C3 -1.9129 0.4561 -0.3628 C.3 1 <0> -0.1222 4 C4 -1.1659 0.0527 0.9100 C.3 1 <0> -0.1137 5 C5 -1.5737 0.9804 2.0563 C.3 1 <0> -0.1028 6 C6 -0.8379 0.5831 3.3101 C.2 1 <0> -0.1621 7 C7 -0.1645 1.4804 3.9865 C.2 1 <0> -0.1499 8 C8 -0.2566 2.9359 3.6068 C.3 1 <0> -0.0728 9 C9 -0.6433 3.7471 4.8166 C.2 1 <0> -0.1590 10 C10 0.1033 4.7545 5.1957 C.2 1 <0> -0.1432 11 C11 -0.2834 5.5657 6.4054 C.3 1 <0> -0.0747 12 C12 0.8651 5.5918 7.3808 C.2 1 <0> -0.1637 13 C13 1.3078 6.7357 7.8408 C.2 1 <0> -0.1395 14 C14 0.5699 8.0112 7.5252 C.3 1 <0> -0.0845 15 C15 0.2576 8.7410 8.8062 C.2 1 <0> -0.1716 16 C16 0.6088 9.9950 8.9479 C.2 1 <0> -0.1380 17 C17 1.1648 10.7591 7.7740 C.3 1 <0> -0.1050 18 C18 0.3694 12.0523 7.5842 C.3 1 <0> -0.0920 19 C19 0.9339 12.8280 6.3924 C.3 1 <0> -0.1582 20 C20 0.1504 14.1017 6.2055 C.2 1 <0> 0.4572 21 O1 -0.7655 14.3623 6.9493 O.co2 1 <0> -0.6421 22 H1 -3.3262 -0.1487 -2.6140 H 1 <0> 0.0532 23 H2 -2.0009 0.9605 -3.0402 H 1 <0> 0.0541 24 H3 -1.9617 -0.7291 -3.5987 H 1 <0> 0.0526 25 H4 -0.4312 -0.3911 -1.6772 H 1 <0> 0.0604 26 H5 -1.7565 -1.5003 -1.2510 H 1 <0> 0.0596 27 H6 -2.9869 0.3756 -0.1948 H 1 <0> 0.0613 28 H7 -1.6617 1.4848 -0.6210 H 1 <0> 0.0621 29 H8 -1.4172 -0.9760 1.1682 H 1 <0> 0.0605 30 H9 -0.0920 0.1332 0.7420 H 1 <0> 0.0617 31 H10 -1.3224 2.0092 1.7981 H 1 <0> 0.0769 32 H11 -2.6476 0.8999 2.2244 H 1 <0> 0.0684 33 H12 -0.8657 -0.4413 3.6508 H 1 <0> 0.1074 34 H13 0.4566 1.1770 4.8163 H 1 <0> 0.1081 35 H14 0.7098 3.2762 3.2350 H 1 <0> 0.0726 36 H15 -1.0099 3.0615 2.8291 H 1 <0> 0.0844 37 H16 -1.5360 3.4979 5.3710 H 1 <0> 0.1076 38 H17 0.9961 5.0037 4.6412 H 1 <0> 0.1086 39 H18 -0.5228 6.5839 6.0987 H 1 <0> 0.0885 40 H19 -1.1543 5.1154 6.8816 H 1 <0> 0.0713 41 H20 1.3231 4.6675 7.7006 H 1 <0> 0.1068 42 H21 2.2017 6.7646 8.4463 H 1 <0> 0.1086 43 H22 1.1909 8.6424 6.8895 H 1 <0> 0.0875 44 H23 -0.3588 7.7747 7.0060 H 1 <0> 0.0808 45 H24 -0.2558 8.2301 9.6073 H 1 <0> 0.1047 46 H25 0.4999 10.4813 9.9060 H 1 <0> 0.1078 47 H26 2.2113 11.0003 7.9602 H 1 <0> 0.0657 48 H27 1.0870 10.1494 6.8738 H 1 <0> 0.0713 49 H28 -0.6772 11.8111 7.3980 H 1 <0> 0.0602 50 H29 0.4471 12.6620 8.4844 H 1 <0> 0.0600 51 H30 1.9804 13.0692 6.5786 H 1 <0> 0.0622 52 H31 0.8561 12.2183 5.4923 H 1 <0> 0.0618 53 O2 0.4701 14.9468 5.2128 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 2 18 6 33 1 19 7 8 1 20 7 34 1 21 8 9 1 22 8 35 1 23 8 36 1 24 9 10 2 25 9 37 1 26 10 11 1 27 10 38 1 28 11 12 1 29 11 39 1 30 11 40 1 31 12 13 2 32 12 41 1 33 13 14 1 34 13 42 1 35 14 15 1 36 14 43 1 37 14 44 1 38 15 16 2 39 15 45 1 40 16 17 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 53 1 @MOLECULE ZINC04416338 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3256 -5.7914 -0.8097 C.3 1 <0> -0.1485 2 C2 1.7234 -5.5088 0.5681 C.3 1 <0> 0.0665 3 H1 2.2477 -6.0966 1.3216 H 1 <0> 0.0654 4 C3 0.2404 -5.8891 0.5649 C.3 1 <0> 0.0870 5 H2 0.1389 -6.9581 0.3781 H 1 <0> 0.0709 6 C4 -0.3693 -5.5474 1.9279 C.3 1 <0> 0.1204 7 H3 0.1144 -6.1418 2.7030 H 1 <0> 0.0821 8 C5 -0.1516 -4.0583 2.2135 C.3 1 <0> 0.0669 9 H4 -0.5335 -3.8180 3.2057 H 1 <0> 0.0712 10 C6 1.3465 -3.7487 2.1530 C.3 1 <0> 0.2237 11 H5 1.8659 -4.3134 2.9273 H 1 <0> 0.0693 12 O1 1.8568 -4.1185 0.8705 O.3 1 <0> -0.3767 13 O2 1.5531 -2.3505 2.3633 O.3 1 <0> -0.2705 14 C7 2.8360 -1.9367 2.5504 C.2 1 <0> -0.0847 15 C8 3.5564 -2.3397 3.7045 C.2 1 <0> 0.4110 16 O3 3.0492 -3.0603 4.5492 O.2 1 <0> -0.4448 17 C9 4.9392 -1.8556 3.8430 C.ar 1 <0> -0.2625 18 C10 5.7237 -2.2046 4.9503 C.ar 1 <0> 0.2218 19 C11 7.0185 -1.7300 5.0440 C.ar 1 <0> -0.2037 20 C12 7.5369 -0.9120 4.0454 C.ar 1 <0> 0.1965 21 C13 6.7668 -0.5627 2.9474 C.ar 1 <0> -0.1807 22 C14 5.4656 -1.0288 2.8353 C.ar 1 <0> 0.1806 23 O4 4.7034 -0.6979 1.7720 O.3 1 <0> -0.2031 24 C15 3.4410 -1.1366 1.6283 C.2 1 <0> 0.2011 25 C16 2.6808 -0.7321 0.4313 C.ar 1 <0> -0.0555 26 C17 1.3806 -0.2360 0.5617 C.ar 1 <0> -0.0504 27 C18 0.6719 0.1419 -0.5584 C.ar 1 <0> -0.1304 28 C19 1.2461 0.0313 -1.8171 C.ar 1 <0> 0.1127 29 C20 2.5421 -0.4625 -1.9547 C.ar 1 <0> 0.0775 30 C21 3.2607 -0.8384 -0.8360 C.ar 1 <0> -0.0842 31 O5 3.1014 -0.5694 -3.1898 O.3 1 <0> -0.4835 32 O6 0.5428 0.4049 -2.9181 O.3 1 <0> -0.4847 33 O7 8.8097 -0.4510 4.1477 O.3 1 <0> -0.4862 34 O8 5.2160 -3.0024 5.9238 O.3 1 <0> -0.4713 35 O9 -0.8414 -3.2785 1.2346 O.3 1 <0> -0.5097 36 O10 -1.7694 -5.8328 1.9104 O.3 1 <0> -0.5344 37 O11 -0.4375 -5.1589 -0.4594 O.3 1 <0> -0.5155 38 H6 3.3813 -5.5203 -0.8073 H 1 <0> 0.0703 39 H7 2.2234 -6.8518 -1.0403 H 1 <0> 0.0778 40 H8 1.8012 -5.2035 -1.5630 H 1 <0> 0.0721 41 H9 7.6290 -1.9945 5.8947 H 1 <0> 0.1520 42 H10 7.1804 0.0730 2.1786 H 1 <0> 0.1557 43 H11 0.9313 -0.1492 1.5399 H 1 <0> 0.1401 44 H12 -0.3328 0.5247 -0.4564 H 1 <0> 0.1439 45 H13 4.2666 -1.2174 -0.9410 H 1 <0> 0.1381 46 H14 3.5834 0.2196 -3.4729 H 1 <0> 0.3888 47 H15 0.6592 1.3331 -3.1629 H 1 <0> 0.3920 48 H16 9.4713 -1.0303 3.7455 H 1 <0> 0.4049 49 H17 5.3611 -3.9467 5.7740 H 1 <0> 0.4028 50 H18 -0.7469 -2.3236 1.3545 H 1 <0> 0.3714 51 H19 -2.2206 -5.6397 2.7436 H 1 <0> 0.3790 52 H20 -0.0991 -5.3243 -1.3501 H 1 <0> 0.3674 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 8 1 13 6 36 1 14 8 9 1 15 8 10 1 16 8 35 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 24 2 22 14 15 1 23 15 16 2 24 15 17 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 18 34 1 29 19 20 ar 30 19 41 1 31 20 21 ar 32 20 33 1 33 21 22 ar 34 21 42 1 35 22 23 1 36 23 24 1 37 24 25 1 38 25 30 ar 39 25 26 ar 40 26 27 ar 41 26 43 1 42 27 28 ar 43 27 44 1 44 28 29 ar 45 28 32 1 46 29 30 ar 47 29 31 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC13507099 53 52 0 0 0 SMALL USER_CHARGES (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoic acid @ATOM 1 C1 -11.8920 1.3124 0.9411 C.3 1 <0> -0.1537 2 C2 -10.7348 2.1425 0.3819 C.3 1 <0> -0.1263 3 C3 -9.7985 1.2368 -0.4206 C.3 1 <0> -0.1212 4 C4 -8.6413 2.0668 -0.9798 C.3 1 <0> -0.1160 5 C5 -7.7051 1.1611 -1.7823 C.3 1 <0> -0.0909 6 C6 -6.5653 1.9787 -2.3330 C.2 1 <0> -0.1627 7 C7 -5.3278 1.6300 -2.0818 C.2 1 <0> -0.1485 8 C8 -4.1879 2.4476 -2.6325 C.3 1 <0> -0.0630 9 C9 -3.2841 2.8734 -1.5044 C.2 1 <0> -0.1606 10 C10 -2.0050 2.5938 -1.5486 C.2 1 <0> -0.1423 11 C11 -1.1012 3.0196 -0.4204 C.3 1 <0> -0.0753 12 C12 -0.3653 1.8181 0.1145 C.2 1 <0> -0.1635 13 C13 0.9421 1.8337 0.1962 C.2 1 <0> -0.1401 14 C14 1.6995 3.1059 -0.0848 C.3 1 <0> -0.0847 15 C15 2.5958 3.4254 1.0838 C.2 1 <0> -0.1711 16 C16 3.8605 3.7018 0.8829 C.2 1 <0> -0.1384 17 C17 4.3888 3.8343 -0.5222 C.3 1 <0> -0.1055 18 C18 5.0827 5.1887 -0.6805 C.3 1 <0> -0.0919 19 C19 5.6191 5.3233 -2.1071 C.3 1 <0> -0.1582 20 C20 6.3025 6.6573 -2.2631 C.2 1 <0> 0.4572 21 O1 6.3551 7.4220 -1.3291 O.co2 1 <0> -0.6421 22 H1 -12.4436 0.8575 0.1183 H 1 <0> 0.0529 23 H2 -11.4979 0.5308 1.5905 H 1 <0> 0.0532 24 H3 -12.5590 1.9577 1.5128 H 1 <0> 0.0529 25 H4 -10.1832 2.5975 1.2046 H 1 <0> 0.0609 26 H5 -11.1289 2.9242 -0.2675 H 1 <0> 0.0605 27 H6 -10.3501 0.7818 -1.2433 H 1 <0> 0.0608 28 H7 -9.4044 0.4551 0.2288 H 1 <0> 0.0608 29 H8 -8.0897 2.5218 -0.1571 H 1 <0> 0.0625 30 H9 -9.0354 2.8485 -1.6292 H 1 <0> 0.0620 31 H10 -8.2567 0.7061 -2.6050 H 1 <0> 0.0689 32 H11 -7.3110 0.3794 -1.1329 H 1 <0> 0.0643 33 H12 -6.7686 2.8520 -2.9349 H 1 <0> 0.1076 34 H13 -5.1244 0.7567 -1.4799 H 1 <0> 0.1074 35 H14 -4.5835 3.3308 -3.1343 H 1 <0> 0.0735 36 H15 -3.6217 1.8479 -3.3452 H 1 <0> 0.0746 37 H16 -3.6908 3.4092 -0.6594 H 1 <0> 0.1077 38 H17 -1.5983 2.0580 -2.3936 H 1 <0> 0.1088 39 H18 -1.6985 3.4639 0.3757 H 1 <0> 0.0712 40 H19 -0.3824 3.7522 -0.7875 H 1 <0> 0.0891 41 H20 -0.9154 0.9426 0.4262 H 1 <0> 0.1067 42 H21 1.4771 0.9349 0.4650 H 1 <0> 0.1085 43 H22 2.3045 2.9778 -0.9823 H 1 <0> 0.0876 44 H23 0.9940 3.9230 -0.2356 H 1 <0> 0.0819 45 H24 2.1956 3.4265 2.0869 H 1 <0> 0.1047 46 H25 4.5244 3.8348 1.7243 H 1 <0> 0.1078 47 H26 5.1033 3.0349 -0.7186 H 1 <0> 0.0658 48 H27 3.5622 3.7647 -1.2293 H 1 <0> 0.0715 49 H28 4.3682 5.9882 -0.4841 H 1 <0> 0.0602 50 H29 5.9093 5.2584 0.0265 H 1 <0> 0.0599 51 H30 6.3335 4.5239 -2.3035 H 1 <0> 0.0621 52 H31 4.7925 5.2536 -2.8142 H 1 <0> 0.0618 53 O2 6.8527 6.9960 -3.4396 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 2 18 6 33 1 19 7 8 1 20 7 34 1 21 8 9 1 22 8 35 1 23 8 36 1 24 9 10 2 25 9 37 1 26 10 11 1 27 10 38 1 28 11 12 1 29 11 39 1 30 11 40 1 31 12 13 2 32 12 41 1 33 13 14 1 34 13 42 1 35 14 15 1 36 14 43 1 37 14 44 1 38 15 16 2 39 15 45 1 40 16 17 1 41 16 46 1 42 17 18 1 43 17 47 1 44 17 48 1 45 18 19 1 46 18 49 1 47 18 50 1 48 19 20 1 49 19 51 1 50 19 52 1 51 20 21 2 52 20 53 1 @MOLECULE ZINC04544631 23 23 0 0 0 SMALL USER_CHARGES 3-fluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0873 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0991 3 H1 -1.9863 -0.1020 -0.8213 H 1 <0> 0.0962 4 C3 -1.4159 -2.0586 -0.1207 C.3 1 <0> 0.0929 5 H2 -0.8287 -2.4887 0.6907 H 1 <0> 0.0811 6 C4 -2.8521 -2.5862 -0.0483 C.3 1 <0> 0.0513 7 H3 -2.8443 -3.6754 -0.0870 H 1 <0> 0.0750 8 C5 -3.4884 -2.1248 1.2665 C.3 1 <0> 0.0417 9 H4 -2.9431 -2.5560 2.1061 H 1 <0> 0.1125 10 C6 -3.4258 -0.5972 1.3463 C.3 1 <0> 0.2394 11 H5 -3.8386 -0.2655 2.2990 H 1 <0> 0.1129 12 O1 -2.0656 -0.1715 1.2422 O.3 1 <0> -0.3728 13 O2 -4.1851 -0.0326 0.2754 O.3 1 <0> -0.5535 14 F1 -4.8232 -2.5410 1.3127 F 1 <0> -0.1927 15 O3 -3.6054 -2.0741 -1.1494 O.3 1 <0> -0.5267 16 O4 -0.8363 -2.4215 -1.3755 O.3 1 <0> -0.5425 17 O5 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5671 18 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0736 19 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0521 20 H8 -4.1890 0.9343 0.2632 H 1 <0> 0.3891 21 H9 -4.5281 -2.3629 -1.1629 H 1 <0> 0.3831 22 H10 -0.7932 -3.3755 -1.5276 H 1 <0> 0.3851 23 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3830 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 15 21 1 22 16 22 1 23 17 23 1 @MOLECULE ZINC02558134 31 33 0 0 0 SMALL USER_CHARGES 7-hydroxy-3-(4-hydroxyphenyl)-chroman-4-one @ATOM 1 C1 1.0832 5.0792 -2.4374 C.ar 1 <0> -0.0884 2 C2 0.9396 5.3008 -3.7934 C.ar 1 <0> -0.1427 3 C3 1.8507 6.1038 -4.4641 C.ar 1 <0> 0.1138 4 C4 2.9006 6.6870 -3.7697 C.ar 1 <0> -0.1451 5 C5 3.0365 6.4668 -2.4127 C.ar 1 <0> -0.0858 6 C6 2.1272 5.6660 -1.7466 C.ar 1 <0> -0.0974 7 C7 2.2779 5.4276 -0.2662 C.3 1 <0> -0.1161 8 H1 3.0913 5.9044 0.0671 H 1 <0> 0.1125 9 C8 1.0297 5.9298 0.4741 C.3 1 <0> 0.0743 10 O1 -0.1151 5.2142 0.0107 O.3 1 <0> -0.3001 11 C9 -0.0828 3.8613 0.0176 C.ar 1 <0> 0.1936 12 C10 -1.2655 3.1396 0.0280 C.ar 1 <0> -0.1920 13 C11 -1.2296 1.7529 0.0174 C.ar 1 <0> 0.1819 14 C12 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1885 15 C13 1.1625 1.7720 0.0005 C.ar 1 <0> -0.0066 16 C14 1.1415 3.1697 0.0078 C.ar 1 <0> -0.2610 17 C15 2.3950 3.9392 0.0101 C.2 1 <0> 0.4102 18 O2 3.4671 3.4118 0.2215 O.2 1 <0> -0.4343 19 O3 -2.3901 1.0502 0.0220 O.3 1 <0> -0.4931 20 O4 1.7145 6.3193 -5.7990 O.3 1 <0> -0.4989 21 H2 0.3770 4.4503 -1.9158 H 1 <0> 0.1333 22 H3 0.1214 4.8458 -4.3318 H 1 <0> 0.1316 23 H4 3.6109 7.3128 -4.2895 H 1 <0> 0.1332 24 H5 3.8535 6.9208 -1.8716 H 1 <0> 0.1311 25 H6 0.8960 6.9942 0.2810 H 1 <0> 0.1281 26 H7 1.1517 5.7667 1.5449 H 1 <0> 0.0806 27 H8 -2.2140 3.6560 0.0399 H 1 <0> 0.1478 28 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1404 29 H10 2.1047 1.2444 -0.0114 H 1 <0> 0.1422 30 H11 -2.7213 0.8435 0.9067 H 1 <0> 0.4018 31 H12 2.1775 5.6740 -6.3507 H 1 <0> 0.3934 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 27 1 24 13 14 ar 25 13 19 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 1 31 17 18 2 32 19 30 1 33 20 31 1 @MOLECULE ZINC04416340 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8823 -3.6891 3.5759 C.3 1 <0> -0.1507 2 C2 1.9842 -3.3686 2.3794 C.3 1 <0> 0.0417 3 H1 1.7080 -2.3145 2.4043 H 1 <0> 0.1034 4 C3 2.7374 -3.6686 1.0808 C.3 1 <0> 0.0902 5 H2 3.0494 -4.7130 1.0736 H 1 <0> 0.0711 6 C4 1.8117 -3.4027 -0.1103 C.3 1 <0> 0.1256 7 H3 2.3231 -3.6675 -1.0357 H 1 <0> 0.0717 8 C5 0.5480 -4.2553 0.0390 C.3 1 <0> 0.0637 9 H4 0.8157 -5.3115 0.0107 H 1 <0> 0.0891 10 C6 -0.1207 -3.9327 1.3778 C.3 1 <0> 0.2143 11 H5 -0.9972 -4.5673 1.5087 H 1 <0> 0.1126 12 O1 0.8040 -4.1721 2.4407 O.3 1 <0> -0.3779 13 O2 -0.5193 -2.5605 1.3930 O.3 1 <0> -0.2721 14 C7 -1.4019 -2.1841 2.3582 C.2 1 <0> -0.0781 15 C8 -2.7029 -2.7491 2.3973 C.2 1 <0> 0.4112 16 O3 -3.0593 -3.5783 1.5754 O.2 1 <0> -0.4470 17 C9 -3.6057 -2.2968 3.4678 C.ar 1 <0> -0.2641 18 C10 -4.9077 -2.8021 3.5822 C.ar 1 <0> 0.2222 19 C11 -5.7252 -2.3524 4.6019 C.ar 1 <0> -0.2053 20 C12 -5.2572 -1.4053 5.5068 C.ar 1 <0> 0.1964 21 C13 -3.9707 -0.9011 5.3999 C.ar 1 <0> -0.1825 22 C14 -3.1352 -1.3397 4.3837 C.ar 1 <0> 0.1822 23 O4 -1.8798 -0.8587 4.2666 O.3 1 <0> -0.2035 24 C15 -1.0416 -1.2659 3.2981 C.2 1 <0> 0.1831 25 C16 0.3163 -0.6933 3.2474 C.ar 1 <0> -0.0665 26 C17 0.8165 -0.1818 2.0466 C.ar 1 <0> -0.0300 27 C18 2.0859 0.3534 2.0014 C.ar 1 <0> -0.1172 28 C19 2.8700 0.3861 3.1462 C.ar 1 <0> 0.1096 29 C20 2.3778 -0.1221 4.3469 C.ar 1 <0> 0.0709 30 C21 1.1043 -0.6554 4.4013 C.ar 1 <0> -0.0950 31 O5 3.1491 -0.0883 5.4665 O.3 1 <0> -0.4841 32 O6 4.1209 0.9145 3.0959 O.3 1 <0> -0.4844 33 O7 -6.0688 -0.9702 6.5043 O.3 1 <0> -0.4866 34 O8 -5.3626 -3.7258 2.6981 O.3 1 <0> -0.4715 35 O9 -0.3545 -3.9627 -1.0297 O.3 1 <0> -0.5455 36 O10 1.4562 -2.0189 -0.1398 O.3 1 <0> -0.5304 37 O11 3.8879 -2.8259 0.9905 O.3 1 <0> -0.5393 38 H6 3.1584 -4.7433 3.5509 H 1 <0> 0.0632 39 H7 3.7827 -3.0765 3.5288 H 1 <0> 0.0745 40 H8 2.3458 -3.4759 4.5004 H 1 <0> 0.0679 41 H9 -6.7300 -2.7370 4.6961 H 1 <0> 0.1513 42 H10 -3.6186 -0.1660 6.1085 H 1 <0> 0.1549 43 H11 0.2086 -0.2063 1.1543 H 1 <0> 0.1431 44 H12 2.4714 0.7480 1.0730 H 1 <0> 0.1430 45 H13 0.7202 -1.0458 5.3321 H 1 <0> 0.1370 46 H14 3.0442 0.7165 5.9923 H 1 <0> 0.3884 47 H15 4.1552 1.8626 3.2832 H 1 <0> 0.3910 48 H16 -6.0073 -1.4909 7.3168 H 1 <0> 0.4046 49 H17 -5.1975 -4.6404 2.9649 H 1 <0> 0.4027 50 H18 -1.1784 -4.4680 -0.9982 H 1 <0> 0.3909 51 H19 0.8698 -1.7790 -0.8703 H 1 <0> 0.3817 52 H20 4.5162 -2.9389 1.7168 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 8 1 13 6 36 1 14 8 9 1 15 8 10 1 16 8 35 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 24 2 22 14 15 1 23 15 16 2 24 15 17 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 18 34 1 29 19 20 ar 30 19 41 1 31 20 21 ar 32 20 33 1 33 21 22 ar 34 21 42 1 35 22 23 1 36 23 24 1 37 24 25 1 38 25 30 ar 39 25 26 ar 40 26 27 ar 41 26 43 1 42 27 28 ar 43 27 44 1 44 28 29 ar 45 28 32 1 46 29 30 ar 47 29 31 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC04544633 23 23 0 0 0 SMALL USER_CHARGES 3-fluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 -1.4332 -0.5337 -0.0158 C.3 1 <0> 0.0892 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1108 3 H1 0.5303 -0.3556 -0.8843 H 1 <0> 0.0825 4 C3 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0870 5 H2 0.1670 -0.1932 2.1431 H 1 <0> 0.0837 6 C4 2.1334 0.0727 1.2986 C.3 1 <0> 0.0489 7 H3 2.7004 -0.2855 0.4394 H 1 <0> 0.0896 8 C5 2.0458 1.6014 1.2560 C.3 1 <0> 0.0442 9 H4 3.0505 2.0232 1.2292 H 1 <0> 0.1056 10 C6 1.2791 2.0260 0.0007 C.3 1 <0> 0.2446 11 H5 1.8242 1.7010 -0.8855 H 1 <0> 0.0754 12 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3802 13 O2 1.1446 3.4485 -0.0172 O.3 1 <0> -0.5319 14 F1 1.3738 2.0631 2.3928 F 1 <0> -0.1843 15 O3 2.7834 -0.3354 2.5040 O.3 1 <0> -0.5484 16 O4 0.7879 -1.9371 1.2242 O.3 1 <0> -0.5517 17 O5 -2.0645 -0.1576 -1.2414 O.3 1 <0> -0.5678 18 H6 -1.4205 -1.6204 0.0677 H 1 <0> 0.0780 19 H7 -1.9869 -0.1113 0.8227 H 1 <0> 0.0580 20 H8 0.6670 3.7888 -0.7860 H 1 <0> 0.3965 21 H9 3.6861 -0.0014 2.5966 H 1 <0> 0.3902 22 H10 1.2299 -2.3269 1.9909 H 1 <0> 0.3945 23 H11 -2.9793 -0.4606 -1.3218 H 1 <0> 0.3855 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 15 21 1 22 16 22 1 23 17 23 1 @MOLECULE ZINC04416342 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3256 -5.7914 -0.8097 C.3 1 <0> -0.1490 2 C2 1.7234 -5.5088 0.5681 C.3 1 <0> 0.0698 3 H1 2.2477 -6.0966 1.3216 H 1 <0> 0.0681 4 C3 0.2404 -5.8891 0.5649 C.3 1 <0> 0.0867 5 H2 -0.2769 -5.3313 -0.2157 H 1 <0> 0.0854 6 C4 -0.3693 -5.5474 1.9279 C.3 1 <0> 0.1239 7 H3 0.1144 -6.1418 2.7030 H 1 <0> 0.0786 8 C5 -0.1516 -4.0583 2.2135 C.3 1 <0> 0.0650 9 H4 -0.5335 -3.8180 3.2057 H 1 <0> 0.0833 10 C6 1.3465 -3.7487 2.1530 C.3 1 <0> 0.2211 11 H5 1.8659 -4.3134 2.9273 H 1 <0> 0.0754 12 O1 1.8568 -4.1185 0.8705 O.3 1 <0> -0.3807 13 O2 1.5531 -2.3505 2.3633 O.3 1 <0> -0.2707 14 C7 2.8360 -1.9367 2.5504 C.2 1 <0> -0.0858 15 C8 3.5564 -2.3397 3.7045 C.2 1 <0> 0.4111 16 O3 3.0492 -3.0603 4.5492 O.2 1 <0> -0.4438 17 C9 4.9392 -1.8556 3.8430 C.ar 1 <0> -0.2623 18 C10 5.7237 -2.2046 4.9503 C.ar 1 <0> 0.2222 19 C11 7.0185 -1.7300 5.0440 C.ar 1 <0> -0.2032 20 C12 7.5369 -0.9120 4.0454 C.ar 1 <0> 0.1968 21 C13 6.7668 -0.5627 2.9474 C.ar 1 <0> -0.1804 22 C14 5.4656 -1.0288 2.8353 C.ar 1 <0> 0.1801 23 O4 4.7034 -0.6979 1.7720 O.3 1 <0> -0.2027 24 C15 3.4410 -1.1366 1.6283 C.2 1 <0> 0.2027 25 C16 2.6808 -0.7321 0.4313 C.ar 1 <0> -0.0562 26 C17 1.3806 -0.2360 0.5617 C.ar 1 <0> -0.0525 27 C18 0.6719 0.1419 -0.5584 C.ar 1 <0> -0.1321 28 C19 1.2461 0.0313 -1.8171 C.ar 1 <0> 0.1118 29 C20 2.5421 -0.4625 -1.9547 C.ar 1 <0> 0.0778 30 C21 3.2607 -0.8384 -0.8360 C.ar 1 <0> -0.0838 31 O5 3.1014 -0.5694 -3.1898 O.3 1 <0> -0.4832 32 O6 0.5428 0.4049 -2.9181 O.3 1 <0> -0.4849 33 O7 8.8097 -0.4510 4.1477 O.3 1 <0> -0.4861 34 O8 5.2160 -3.0024 5.9238 O.3 1 <0> -0.4713 35 O9 -0.8414 -3.2785 1.2346 O.3 1 <0> -0.5333 36 O10 -1.7694 -5.8328 1.9104 O.3 1 <0> -0.5353 37 O11 0.1073 -7.2904 0.3186 O.3 1 <0> -0.5496 38 H6 3.3813 -5.5203 -0.8073 H 1 <0> 0.0716 39 H7 2.2234 -6.8518 -1.0403 H 1 <0> 0.0781 40 H8 1.8012 -5.2035 -1.5630 H 1 <0> 0.0717 41 H9 7.6290 -1.9945 5.8947 H 1 <0> 0.1522 42 H10 7.1804 0.0730 2.1786 H 1 <0> 0.1558 43 H11 0.9313 -0.1492 1.5399 H 1 <0> 0.1410 44 H12 -0.3328 0.5247 -0.4564 H 1 <0> 0.1445 45 H13 4.2666 -1.2174 -0.9410 H 1 <0> 0.1392 46 H14 3.5834 0.2196 -3.4729 H 1 <0> 0.3895 47 H15 0.6592 1.3331 -3.1629 H 1 <0> 0.3927 48 H16 9.4713 -1.0303 3.7455 H 1 <0> 0.4051 49 H17 5.3611 -3.9467 5.7740 H 1 <0> 0.4033 50 H18 -0.7469 -2.3236 1.3545 H 1 <0> 0.3824 51 H19 -2.2206 -5.6397 2.7436 H 1 <0> 0.3800 52 H20 0.4770 -7.5779 -0.5274 H 1 <0> 0.3799 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 8 1 13 6 36 1 14 8 9 1 15 8 10 1 16 8 35 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 24 2 22 14 15 1 23 15 16 2 24 15 17 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 18 34 1 29 19 20 ar 30 19 41 1 31 20 21 ar 32 20 33 1 33 21 22 ar 34 21 42 1 35 22 23 1 36 23 24 1 37 24 25 1 38 25 30 ar 39 25 26 ar 40 26 27 ar 41 26 43 1 42 27 28 ar 43 27 44 1 44 28 29 ar 45 28 32 1 46 29 30 ar 47 29 31 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC01696610 31 31 0 0 0 SMALL USER_CHARGES 2-(4-aminobenzoyl)aminopentanedioic acid @ATOM 1 C1 0.0023 -2.8537 -0.0330 C.ar 1 <0> -0.0356 2 C2 0.0268 -4.2295 -0.0432 C.ar 1 <0> -0.2052 3 C3 1.0310 -4.9144 0.6356 C.ar 1 <0> 0.2225 4 C4 2.0166 -4.2101 1.3217 C.ar 1 <0> -0.2103 5 C5 2.0006 -2.8341 1.3312 C.ar 1 <0> -0.0162 6 C6 0.9936 -2.1435 0.6506 C.ar 1 <0> -0.1676 7 C7 0.9736 -0.6685 0.6587 C.2 1 <0> 0.5580 8 O1 1.8336 -0.0520 1.2578 O.2 1 <0> -0.5580 9 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6864 10 C8 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1001 11 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0856 12 C9 -0.7578 1.9676 -1.2295 C.3 1 <0> -0.0862 13 C10 0.0259 1.5803 -2.4852 C.3 1 <0> -0.1529 14 C11 -0.7030 2.0796 -3.7061 C.2 1 <0> 0.4614 15 O2 -1.7426 2.6832 -3.5843 O.co2 1 <0> -0.6390 16 C12 -0.7232 1.9468 1.2500 C.2 1 <0> 0.4649 17 O3 -1.1640 1.1512 2.0453 O.co2 1 <0> -0.6396 18 N2 1.0498 -6.3047 0.6280 N.pl3 1 <0> -0.8775 19 H2 -0.7795 -2.3230 -0.5561 H 1 <0> 0.1284 20 H3 -0.7364 -4.7787 -0.5745 H 1 <0> 0.1217 21 H4 2.7943 -4.7441 1.8474 H 1 <0> 0.1198 22 H5 2.7655 -2.2883 1.8636 H 1 <0> 0.1333 23 H6 -0.6840 -0.4958 -0.4759 H 1 <0> 0.3901 24 H7 -1.7507 1.5197 -1.2683 H 1 <0> 0.0568 25 H8 -0.8503 3.0525 -1.1791 H 1 <0> 0.0843 26 H9 1.0188 2.0283 -2.4463 H 1 <0> 0.0607 27 H10 0.1184 0.4954 -2.5355 H 1 <0> 0.0579 28 H11 1.7492 -6.7829 1.1003 H 1 <0> 0.3948 29 H12 0.3636 -6.7964 0.1502 H 1 <0> 0.3957 30 O4 -0.1973 1.8537 -4.9287 O.co2 1 <0> -0.7911 31 O5 -0.8617 3.2635 1.4708 O.co2 1 <0> -0.7703 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 23 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 2 27 14 30 1 28 16 17 2 29 16 31 1 30 18 28 1 31 18 29 1 @MOLECULE ZINC04544634 23 23 0 0 0 SMALL USER_CHARGES 3-fluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol @ATOM 1 C1 -0.7532 1.5929 -1.2311 C.3 1 <0> 0.0858 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1045 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0990 4 C3 1.4235 1.6160 -0.0029 C.3 1 <0> 0.0871 5 H2 1.9475 1.2303 -0.8773 H 1 <0> 0.0860 6 C4 2.1397 1.1538 1.2698 C.3 1 <0> 0.0547 7 H3 3.1450 1.5741 1.2956 H 1 <0> 0.0744 8 C5 1.3508 1.6372 2.4906 C.3 1 <0> 0.0446 9 H4 1.3352 2.7269 2.5061 H 1 <0> 0.1164 10 C6 -0.0825 1.1062 2.4052 C.3 1 <0> 0.2417 11 H5 -0.6604 1.4823 3.2494 H 1 <0> 0.1098 12 O1 -0.6804 1.5469 1.1843 O.3 1 <0> -0.3692 13 O2 -0.0644 -0.3223 2.4387 O.3 1 <0> -0.5572 14 F1 1.9572 1.1604 3.6578 F 1 <0> -0.1968 15 O3 2.2176 -0.2730 1.2832 O.3 1 <0> -0.5357 16 O4 1.4050 3.0441 -0.0486 O.3 1 <0> -0.5456 17 O5 -2.0550 1.0058 -1.2816 O.3 1 <0> -0.5683 18 H6 -0.8456 2.6778 -1.1806 H 1 <0> 0.0646 19 H7 -0.1952 1.3171 -2.1260 H 1 <0> 0.0616 20 H8 -0.9407 -0.7281 2.3883 H 1 <0> 0.3879 21 H9 2.6603 -0.6355 2.0628 H 1 <0> 0.3890 22 H10 2.2832 3.4487 -0.0578 H 1 <0> 0.3827 23 H11 -2.5822 1.2830 -2.0434 H 1 <0> 0.3831 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 15 21 1 22 16 22 1 23 17 23 1 @MOLECULE ZINC04416344 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.6098 2.9259 2.9246 C.3 1 <0> -0.1905 2 C2 4.7619 2.8797 1.6519 C.3 1 <0> 0.0707 3 H1 4.3442 3.8675 1.4573 H 1 <0> 0.1168 4 C3 5.6374 2.4538 0.4704 C.3 1 <0> 0.0876 5 H2 5.0436 2.4597 -0.4437 H 1 <0> 0.0848 6 C4 6.1720 1.0410 0.7244 C.3 1 <0> 0.1239 7 H3 6.8062 1.0450 1.6108 H 1 <0> 0.0801 8 C5 4.9901 0.0916 0.9442 C.3 1 <0> 0.0643 9 H4 5.3627 -0.9052 1.1804 H 1 <0> 0.0823 10 C6 4.1397 0.6088 2.1074 C.3 1 <0> 0.2163 11 H5 4.7356 0.6120 3.0201 H 1 <0> 0.0802 12 O1 3.7002 1.9382 1.8205 O.3 1 <0> -0.3778 13 O2 3.0044 -0.2412 2.2824 O.3 1 <0> -0.2713 14 C7 2.2696 -0.0653 3.4143 C.2 1 <0> -0.0856 15 C8 2.8340 -0.3490 4.6849 C.2 1 <0> 0.4111 16 O3 3.9807 -0.7532 4.7935 O.2 1 <0> -0.4438 17 C9 1.9832 -0.1364 5.8667 C.ar 1 <0> -0.2623 18 C10 2.4593 -0.3904 7.1599 C.ar 1 <0> 0.2223 19 C11 1.6295 -0.1779 8.2446 C.ar 1 <0> -0.2033 20 C12 0.3319 0.2848 8.0519 C.ar 1 <0> 0.1969 21 C13 -0.1457 0.5382 6.7758 C.ar 1 <0> -0.1805 22 C14 0.6715 0.3312 5.6747 C.ar 1 <0> 0.1801 23 O4 0.2211 0.5737 4.4259 O.3 1 <0> -0.2025 24 C15 0.9876 0.3900 3.3372 C.2 1 <0> 0.2021 25 C16 0.4181 0.6863 2.0098 C.ar 1 <0> -0.0567 26 C17 0.5376 -0.2431 0.9728 C.ar 1 <0> -0.0523 27 C18 0.0041 0.0356 -0.2672 C.ar 1 <0> -0.1300 28 C19 -0.6522 1.2382 -0.4896 C.ar 1 <0> 0.1121 29 C20 -0.7751 2.1697 0.5397 C.ar 1 <0> 0.0751 30 C21 -0.2476 1.8951 1.7869 C.ar 1 <0> -0.0837 31 O5 -1.4189 3.3469 0.3180 O.3 1 <0> -0.4834 32 O6 -1.1759 1.5081 -1.7140 O.3 1 <0> -0.4845 33 O7 -0.4748 0.4897 9.1244 O.3 1 <0> -0.4861 34 O8 3.7254 -0.8421 7.3458 O.3 1 <0> -0.4711 35 O9 4.1954 0.0357 -0.2421 O.3 1 <0> -0.5338 36 O10 6.9321 0.6072 -0.4053 O.3 1 <0> -0.5362 37 O11 6.7318 3.3626 0.3349 O.3 1 <0> -0.5479 38 H6 5.9908 1.9285 3.1438 H 1 <0> 0.0599 39 H7 6.4456 3.6104 2.7798 H 1 <0> 0.0841 40 H8 4.9970 3.2718 3.7571 H 1 <0> 0.0662 41 H9 1.9894 -0.3718 9.2443 H 1 <0> 0.1522 42 H10 -1.1550 0.8972 6.6388 H 1 <0> 0.1558 43 H11 1.0481 -1.1795 1.1430 H 1 <0> 0.1410 44 H12 0.0974 -0.6833 -1.0678 H 1 <0> 0.1447 45 H13 -0.3457 2.6144 2.5865 H 1 <0> 0.1391 46 H14 -2.3684 3.3161 0.4988 H 1 <0> 0.3893 47 H15 -2.1125 1.2834 -1.7995 H 1 <0> 0.3926 48 H16 -0.4201 1.3820 9.4929 H 1 <0> 0.4051 49 H17 4.3811 -0.1402 7.4570 H 1 <0> 0.4031 50 H18 3.4277 -0.5483 -0.1741 H 1 <0> 0.3826 51 H19 7.3016 -0.2816 -0.3129 H 1 <0> 0.3797 52 H20 6.4651 4.2785 0.1763 H 1 <0> 0.3812 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 37 1 11 6 7 1 12 6 8 1 13 6 36 1 14 8 9 1 15 8 10 1 16 8 35 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 24 2 22 14 15 1 23 15 16 2 24 15 17 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 18 34 1 29 19 20 ar 30 19 41 1 31 20 21 ar 32 20 33 1 33 21 22 ar 34 21 42 1 35 22 23 1 36 23 24 1 37 24 25 1 38 25 30 ar 39 25 26 ar 40 26 27 ar 41 26 43 1 42 27 28 ar 43 27 44 1 44 28 29 ar 45 28 32 1 46 29 30 ar 47 29 31 1 48 30 45 1 49 31 46 1 50 32 47 1 51 33 48 1 52 34 49 1 53 35 50 1 54 36 51 1 55 37 52 1 @MOLECULE ZINC00391821 19 18 0 0 0 SMALL USER_CHARGES 2-aminopentanoic acid @ATOM 1 C1 0.6821 5.6765 -2.7953 C.3 1 <0> -0.1561 2 C2 0.9262 5.1496 -1.3798 C.3 1 <0> -0.1344 3 C3 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1280 4 C4 1.2350 3.0943 0.0069 C.3 1 <0> -0.0178 5 H1 0.4688 3.4843 0.6769 H 1 <0> 0.1379 6 C5 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4525 7 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6179 8 H2 1.4968 5.3596 -3.4464 H 1 <0> 0.0581 9 H3 -0.2603 5.2800 -3.1731 H 1 <0> 0.0632 10 H4 0.6360 6.7654 -2.7747 H 1 <0> 0.0604 11 H5 0.1116 5.4665 -0.7286 H 1 <0> 0.0745 12 H6 1.8686 5.5461 -1.0019 H 1 <0> 0.0533 13 H7 1.8055 3.3043 -2.0598 H 1 <0> 0.0823 14 H8 0.0485 3.2247 -1.7864 H 1 <0> 0.1114 15 H9 3.2870 3.1816 -0.1348 H 1 <0> 0.4339 16 H10 2.6024 4.5358 0.5458 H 1 <0> 0.4185 17 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7025 18 N1 2.5594 3.5194 0.4930 N.4 1 <0> -0.6257 19 H11 2.7168 3.1284 1.4293 H 1 <0> 0.4362 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 2 15 6 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC02020193 31 31 0 0 0 SMALL USER_CHARGES 2-(4-aminobenzoyl)aminopentanedioic acid @ATOM 1 C1 5.3529 4.3826 0.0164 C.ar 1 <0> -0.0358 2 C2 6.6687 4.7853 0.0032 C.ar 1 <0> -0.2051 3 C3 7.3517 4.8973 -1.2047 C.ar 1 <0> 0.2225 4 C4 6.7082 4.5970 -2.4021 C.ar 1 <0> -0.2103 5 C5 5.3941 4.1886 -2.3951 C.ar 1 <0> -0.0163 6 C6 4.7054 4.0752 -1.1838 C.ar 1 <0> -0.1675 7 C7 3.2966 3.6377 -1.1727 C.2 1 <0> 0.5580 8 O1 2.7332 3.3754 -2.2178 O.2 1 <0> -0.5580 9 N1 2.6340 3.5287 -0.0041 N.am 1 <0> -0.6864 10 C8 1.2350 3.0943 0.0069 C.3 1 <0> 0.1002 11 H1 0.7272 3.4820 -0.8762 H 1 <0> 0.0856 12 C9 0.5460 3.6251 1.2656 C.3 1 <0> -0.0862 13 C10 0.4949 5.1534 1.2130 C.3 1 <0> -0.1529 14 C11 -0.1837 5.6762 2.4529 C.2 1 <0> 0.4614 15 O2 -0.5853 4.9056 3.2924 O.co2 1 <0> -0.6389 16 C12 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4648 17 O3 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6396 18 N2 8.6796 5.3096 -1.2152 N.pl3 1 <0> -0.8775 19 H2 4.8222 4.3002 0.9534 H 1 <0> 0.1284 20 H3 7.1706 5.0190 0.9305 H 1 <0> 0.1217 21 H4 7.2408 4.6848 -3.3376 H 1 <0> 0.1198 22 H5 4.8954 3.9558 -3.3243 H 1 <0> 0.1333 23 H6 3.0835 3.7380 0.8296 H 1 <0> 0.3901 24 H7 -0.4682 3.2293 1.3191 H 1 <0> 0.0843 25 H8 1.1058 3.3104 2.1464 H 1 <0> 0.0569 26 H9 1.5090 5.5492 1.1596 H 1 <0> 0.0578 27 H10 -0.0649 5.4681 0.3323 H 1 <0> 0.0607 28 H11 9.1566 5.3877 -2.0562 H 1 <0> 0.3948 29 H12 9.1290 5.5192 -0.3815 H 1 <0> 0.3957 30 O4 -0.3421 6.9980 2.6245 O.co2 1 <0> -0.7912 31 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7703 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 23 1 17 10 11 1 18 10 12 1 19 10 16 1 20 12 13 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 26 1 25 13 27 1 26 14 15 2 27 14 30 1 28 16 17 2 29 16 31 1 30 18 28 1 31 18 29 1 @MOLECULE ZINC13507111 51 50 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14Z,17E)-icosa-5,8,11,14,17-pentaenoic acid @ATOM 1 C1 7.1126 0.1325 -5.5190 C.3 1 <0> -0.1483 2 C2 6.1486 1.0797 -4.8018 C.3 1 <0> -0.0969 3 C3 4.7432 0.8248 -5.2826 C.2 1 <0> -0.1630 4 C4 3.7956 0.5513 -4.4205 C.2 1 <0> -0.1490 5 C5 2.3902 0.2964 -4.9012 C.3 1 <0> -0.0732 6 C6 1.9189 -1.0403 -4.3894 C.2 1 <0> -0.1592 7 C7 0.7809 -1.1315 -3.7469 C.2 1 <0> -0.1455 8 C8 -0.1320 0.0643 -3.6578 C.3 1 <0> -0.0839 9 C9 -1.5066 -0.3158 -4.1445 C.2 1 <0> -0.1593 10 C10 -2.5557 -0.0742 -3.3981 C.2 1 <0> -0.1434 11 C11 -2.4103 0.7285 -2.1310 C.3 1 <0> -0.0850 12 C12 -3.3844 1.8782 -2.1500 C.2 1 <0> -0.1627 13 C13 -4.2076 2.0559 -1.1466 C.2 1 <0> -0.1397 14 C14 -4.0651 1.2233 0.1015 C.3 1 <0> -0.0845 15 C15 -3.9778 2.1294 1.3025 C.2 1 <0> -0.1717 16 C16 -4.7950 1.9591 2.3122 C.2 1 <0> -0.1378 17 C17 -5.7092 0.7616 2.3480 C.3 1 <0> -0.1050 18 C18 -5.5405 0.0309 3.6816 C.3 1 <0> -0.0921 19 C19 -6.4687 -1.1849 3.7179 C.3 1 <0> -0.1582 20 C20 -6.3026 -1.9046 5.0315 C.2 1 <0> 0.4572 21 O1 -5.5219 -1.4879 5.8542 O.co2 1 <0> -0.6421 22 H1 6.8361 -0.8995 -5.3028 H 1 <0> 0.0547 23 H2 7.0593 0.3052 -6.5939 H 1 <0> 0.0541 24 H3 8.1291 0.3168 -5.1713 H 1 <0> 0.0549 25 H4 6.4250 2.1116 -5.0181 H 1 <0> 0.0691 26 H5 6.2018 0.9069 -3.7269 H 1 <0> 0.0650 27 H6 4.5174 0.8677 -6.3378 H 1 <0> 0.1070 28 H7 4.0214 0.5084 -3.3652 H 1 <0> 0.1086 29 H8 2.3738 0.2945 -5.9911 H 1 <0> 0.0715 30 H9 1.7311 1.0809 -4.5292 H 1 <0> 0.0857 31 H10 2.5172 -1.9239 -4.5561 H 1 <0> 0.1089 32 H11 0.4969 -2.0636 -3.2812 H 1 <0> 0.1111 33 H12 -0.1927 0.3985 -2.6221 H 1 <0> 0.0856 34 H13 0.2629 0.8698 -4.2769 H 1 <0> 0.0818 35 H14 -1.6269 -0.7873 -5.1086 H 1 <0> 0.1082 36 H15 -3.5249 -0.4503 -3.6908 H 1 <0> 0.1103 37 H16 -2.6172 0.0911 -1.2713 H 1 <0> 0.0871 38 H17 -1.3935 1.1149 -2.0604 H 1 <0> 0.0814 39 H18 -3.4039 2.5556 -2.9909 H 1 <0> 0.1068 40 H19 -4.9883 2.7991 -1.2137 H 1 <0> 0.1086 41 H20 -4.9308 0.5687 0.2023 H 1 <0> 0.0875 42 H21 -3.1595 0.6204 0.0346 H 1 <0> 0.0806 43 H22 -3.2417 2.9191 1.3309 H 1 <0> 0.1047 44 H23 -4.8134 2.6769 3.1189 H 1 <0> 0.1078 45 H24 -6.7430 1.0904 2.2421 H 1 <0> 0.0659 46 H25 -5.4568 0.0872 1.5297 H 1 <0> 0.0713 47 H26 -4.5067 -0.2980 3.7875 H 1 <0> 0.0602 48 H27 -5.7929 0.7053 4.4999 H 1 <0> 0.0600 49 H28 -7.5025 -0.8560 3.6120 H 1 <0> 0.0621 50 H29 -6.2163 -1.8593 2.8997 H 1 <0> 0.0618 51 O2 -7.0219 -3.0086 5.2876 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 2 9 3 27 1 10 4 5 1 11 4 28 1 12 5 6 1 13 5 29 1 14 5 30 1 15 6 7 2 16 6 31 1 17 7 8 1 18 7 32 1 19 8 9 1 20 8 33 1 21 8 34 1 22 9 10 2 23 9 35 1 24 10 11 1 25 10 36 1 26 11 12 1 27 11 37 1 28 11 38 1 29 12 13 2 30 12 39 1 31 13 14 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 2 37 15 43 1 38 16 17 1 39 16 44 1 40 17 18 1 41 17 45 1 42 17 46 1 43 18 19 1 44 18 47 1 45 18 48 1 46 19 20 1 47 19 49 1 48 19 50 1 49 20 21 2 50 20 51 1 @MOLECULE ZINC13507113 51 50 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14E,17Z)-icosa-5,8,11,14,17-pentaenoic acid @ATOM 1 C1 -2.4315 7.4795 4.8248 C.3 1 <0> -0.1475 2 C2 -3.5937 6.6398 4.2910 C.3 1 <0> -0.1074 3 C3 -3.2428 6.1066 2.9258 C.2 1 <0> -0.1622 4 C4 -3.3939 4.8325 2.6615 C.2 1 <0> -0.1513 5 C5 -4.0588 3.9281 3.6670 C.3 1 <0> -0.0737 6 C6 -5.1992 3.1962 3.0076 C.2 1 <0> -0.1567 7 C7 -5.2471 1.8877 3.0457 C.2 1 <0> -0.1456 8 C8 -6.3875 1.1559 2.3862 C.3 1 <0> -0.0739 9 C9 -5.8396 0.1494 1.4075 C.2 1 <0> -0.1603 10 C10 -6.2026 -1.1067 1.4875 C.2 1 <0> -0.1435 11 C11 -7.2798 -1.5195 2.4572 C.3 1 <0> -0.0851 12 C12 -8.3559 -2.2750 1.7209 C.2 1 <0> -0.1625 13 C13 -8.7721 -3.4312 2.1749 C.2 1 <0> -0.1401 14 C14 -8.2874 -3.9352 3.5098 C.3 1 <0> -0.0844 15 C15 -9.4712 -4.2742 4.3787 C.2 1 <0> -0.1715 16 C16 -9.5558 -5.4555 4.9386 C.2 1 <0> -0.1381 17 C17 -8.3962 -6.4142 4.8540 C.3 1 <0> -0.1050 18 C18 -8.0271 -6.8934 6.2594 C.3 1 <0> -0.0920 19 C19 -6.8498 -7.8668 6.1736 C.3 1 <0> -0.1583 20 C20 -6.4862 -8.3387 7.5578 C.2 1 <0> 0.4572 21 O1 -7.1053 -7.9377 8.5148 O.co2 1 <0> -0.6421 22 H1 -2.2433 8.3121 4.1469 H 1 <0> 0.0534 23 H2 -2.6853 7.8651 5.8122 H 1 <0> 0.0555 24 H3 -1.5378 6.8595 4.8955 H 1 <0> 0.0547 25 H4 -4.4874 7.2598 4.2202 H 1 <0> 0.0684 26 H5 -3.7818 5.8072 4.9689 H 1 <0> 0.0762 27 H6 -2.8668 6.7750 2.1653 H 1 <0> 0.1080 28 H7 -3.0420 4.4302 1.7231 H 1 <0> 0.1086 29 H8 -4.4405 4.5245 4.4957 H 1 <0> 0.0844 30 H9 -3.3330 3.2067 4.0427 H 1 <0> 0.0736 31 H10 -5.9771 3.7506 2.5036 H 1 <0> 0.1074 32 H11 -4.4692 1.3333 3.5496 H 1 <0> 0.1095 33 H12 -7.0200 1.8693 1.8579 H 1 <0> 0.0712 34 H13 -6.9763 0.6411 3.1455 H 1 <0> 0.0872 35 H14 -5.1511 0.4645 0.6375 H 1 <0> 0.1081 36 H15 -5.7299 -1.8466 0.8585 H 1 <0> 0.1102 37 H16 -6.8493 -2.1590 3.2279 H 1 <0> 0.0872 38 H17 -7.7110 -0.6321 2.9206 H 1 <0> 0.0826 39 H18 -8.7841 -1.8632 0.8189 H 1 <0> 0.1068 40 H19 -9.4625 -4.0232 1.5924 H 1 <0> 0.1086 41 H20 -7.6780 -4.8268 3.3621 H 1 <0> 0.0874 42 H21 -7.6902 -3.1630 3.9947 H 1 <0> 0.0807 43 H22 -10.2498 -3.5433 4.5397 H 1 <0> 0.1047 44 H23 -10.4566 -5.7423 5.4608 H 1 <0> 0.1078 45 H24 -8.6765 -7.2703 4.2402 H 1 <0> 0.0658 46 H25 -7.5401 -5.9103 4.4055 H 1 <0> 0.0713 47 H26 -7.7468 -6.0374 6.8732 H 1 <0> 0.0602 48 H27 -8.8832 -7.3974 6.7080 H 1 <0> 0.0600 49 H28 -7.1301 -8.7228 5.5598 H 1 <0> 0.0622 50 H29 -5.9936 -7.3628 5.7250 H 1 <0> 0.0618 51 O2 -5.4747 -9.2046 7.7276 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 2 9 3 27 1 10 4 5 1 11 4 28 1 12 5 6 1 13 5 29 1 14 5 30 1 15 6 7 2 16 6 31 1 17 7 8 1 18 7 32 1 19 8 9 1 20 8 33 1 21 8 34 1 22 9 10 2 23 9 35 1 24 10 11 1 25 10 36 1 26 11 12 1 27 11 37 1 28 11 38 1 29 12 13 2 30 12 39 1 31 13 14 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 2 37 15 43 1 38 16 17 1 39 16 44 1 40 17 18 1 41 17 45 1 42 17 46 1 43 18 19 1 44 18 47 1 45 18 48 1 46 19 20 1 47 19 49 1 48 19 50 1 49 20 21 2 50 20 51 1 @MOLECULE ZINC05158937 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1793 1.4880 0.0117 C.3 1 <0> -0.1218 2 C2 -0.0870 -0.0161 0.0033 C.2 1 <0> -0.1317 3 C3 0.1086 -0.6666 1.1234 C.2 1 <0> -0.1585 4 C4 0.1156 0.0760 2.4347 C.3 1 <0> -0.0418 5 C5 -0.8694 -0.5632 3.3793 C.ar 1 <0> -0.1627 6 C6 -2.1894 -0.1309 3.4006 C.ar 1 <0> 0.1835 7 C7 -3.1051 -0.7133 4.2672 C.ar 1 <0> -0.2432 8 C8 -2.7087 -1.7298 5.1170 C.ar 1 <0> 0.1880 9 C9 -1.3765 -2.1730 5.1015 C.ar 1 <0> -0.2152 10 C10 -0.4582 -1.5823 4.2183 C.ar 1 <0> 0.1964 11 O1 0.8303 -2.0066 4.1924 O.3 1 <0> -0.4840 12 C11 -0.9461 -3.2542 6.0024 C.2 1 <0> 0.4555 13 O2 -0.4397 -2.9859 7.0776 O.2 1 <0> -0.4495 14 C12 -1.1261 -4.6509 5.6069 C.2 1 <0> -0.2218 15 C13 -0.8266 -5.6423 6.4740 C.2 1 <0> -0.0136 16 C14 -1.0075 -7.0456 6.0767 C.ar 1 <0> -0.0896 17 C15 -1.4845 -7.3576 4.7980 C.ar 1 <0> -0.0804 18 C16 -1.6517 -8.6737 4.4307 C.ar 1 <0> -0.1483 19 C17 -1.3477 -9.6921 5.3270 C.ar 1 <0> 0.1200 20 C18 -0.8741 -9.3876 6.5982 C.ar 1 <0> -0.1487 21 C19 -0.6978 -8.0750 6.9736 C.ar 1 <0> -0.0754 22 O3 -1.5143 -10.9882 4.9599 O.3 1 <0> -0.4987 23 O4 -3.6046 -2.2969 5.9636 O.3 1 <0> -0.3076 24 C20 -4.9419 -1.7948 5.9246 C.3 1 <0> 0.0245 25 O5 -2.5863 0.8665 2.5701 O.3 1 <0> -0.4887 26 C21 -0.2198 -0.7719 -1.2937 C.3 1 <0> -0.1186 27 H1 0.7108 1.9040 0.4837 H 1 <0> 0.0651 28 H2 -0.2517 1.8533 -1.0127 H 1 <0> 0.0599 29 H3 -1.0637 1.7947 0.5702 H 1 <0> 0.0714 30 H4 0.2648 -1.7351 1.1071 H 1 <0> 0.1095 31 H5 1.1143 0.0362 2.8695 H 1 <0> 0.0806 32 H6 -0.1657 1.1154 2.2652 H 1 <0> 0.0884 33 H7 -4.1294 -0.3712 4.2779 H 1 <0> 0.1441 34 H8 1.4119 -1.5354 4.8045 H 1 <0> 0.3998 35 H9 -1.4985 -4.8894 4.6216 H 1 <0> 0.1325 36 H10 -0.4542 -5.4038 7.4594 H 1 <0> 0.1358 37 H11 -1.7213 -6.5673 4.1012 H 1 <0> 0.1330 38 H12 -2.0200 -8.9155 3.4447 H 1 <0> 0.1333 39 H13 -0.6397 -10.1825 7.2909 H 1 <0> 0.1340 40 H14 -0.3253 -7.8397 7.9596 H 1 <0> 0.1342 41 H15 -0.7335 -11.3841 4.5492 H 1 <0> 0.3946 42 H16 -5.3537 -1.9354 4.9252 H 1 <0> 0.0608 43 H17 -5.5534 -2.3332 6.6486 H 1 <0> 0.1064 44 H18 -4.9385 -0.7328 6.1701 H 1 <0> 0.0611 45 H19 -2.9067 0.5590 1.7111 H 1 <0> 0.3967 46 H20 0.7642 -0.8911 -1.7472 H 1 <0> 0.0659 47 H21 -0.6517 -1.7537 -1.0995 H 1 <0> 0.0612 48 H22 -0.8680 -0.2177 -1.9725 H 1 <0> 0.0637 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 26 1 7 3 4 1 8 3 30 1 9 4 5 1 10 4 31 1 11 4 32 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 25 1 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 23 1 20 9 10 ar 21 9 12 1 22 10 11 1 23 11 34 1 24 12 13 2 25 12 14 1 26 14 15 2 27 14 35 1 28 15 16 1 29 15 36 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 37 1 34 18 19 ar 35 18 38 1 36 19 20 ar 37 19 22 1 38 20 21 ar 39 20 39 1 40 21 40 1 41 22 41 1 42 23 24 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1 @MOLECULE ZINC05447613 51 50 0 0 0 SMALL USER_CHARGES (5Z,8Z,11Z,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid @ATOM 1 C1 -8.6957 2.3100 -1.0900 C.3 1 <0> -0.1484 2 C2 -7.7906 1.3805 -1.9011 C.3 1 <0> -0.0968 3 C3 -6.6158 2.1610 -2.4320 C.2 1 <0> -0.1626 4 C4 -5.3947 1.7598 -2.1789 C.2 1 <0> -0.1501 5 C5 -4.2199 2.5402 -2.7098 C.3 1 <0> -0.0636 6 C6 -3.3074 2.9123 -1.5696 C.2 1 <0> -0.1584 7 C7 -2.0402 2.5830 -1.6106 C.2 1 <0> -0.1450 8 C8 -1.1277 2.9551 -0.4704 C.3 1 <0> -0.0739 9 C9 -0.4433 1.7173 0.0497 C.2 1 <0> -0.1605 10 C10 0.8627 1.6826 0.1465 C.2 1 <0> -0.1436 11 C11 1.6703 2.9296 -0.1063 C.3 1 <0> -0.0852 12 C12 2.5695 3.1935 1.0739 C.2 1 <0> -0.1623 13 C13 3.8445 3.4286 0.8863 C.2 1 <0> -0.1400 14 C14 4.3867 3.5702 -0.5126 C.3 1 <0> -0.0846 15 C15 5.1224 4.8796 -0.6361 C.2 1 <0> -0.1716 16 C16 6.3528 4.8999 -1.0854 C.2 1 <0> -0.1381 17 C17 6.9724 3.6441 -1.6422 C.3 1 <0> -0.1049 18 C18 7.5291 3.9261 -3.0391 C.3 1 <0> -0.0920 19 C19 8.1581 2.6511 -3.6045 C.3 1 <0> -0.1582 20 C20 8.7065 2.9290 -4.9804 C.2 1 <0> 0.4572 21 O1 8.6046 4.0334 -5.4597 O.co2 1 <0> -0.6420 22 H1 -8.1320 2.7299 -0.2569 H 1 <0> 0.0546 23 H2 -9.0544 3.1167 -1.7293 H 1 <0> 0.0546 24 H3 -9.5454 1.7455 -0.7060 H 1 <0> 0.0548 25 H4 -8.3542 0.9606 -2.7343 H 1 <0> 0.0694 26 H5 -7.4319 0.5738 -1.2619 H 1 <0> 0.0644 27 H6 -6.7806 3.0510 -3.0212 H 1 <0> 0.1078 28 H7 -5.2299 0.8698 -1.5897 H 1 <0> 0.1079 29 H8 -4.5770 3.4460 -3.1998 H 1 <0> 0.0737 30 H9 -3.6731 1.9298 -3.4284 H 1 <0> 0.0755 31 H10 -3.6983 3.4504 -0.7187 H 1 <0> 0.1075 32 H11 -1.6493 2.0449 -2.4615 H 1 <0> 0.1098 33 H12 -1.7123 3.4102 0.3291 H 1 <0> 0.0713 34 H13 -0.3782 3.6644 -0.8215 H 1 <0> 0.0872 35 H14 -1.0292 0.8573 0.3385 H 1 <0> 0.1081 36 H15 1.3605 0.7604 0.4074 H 1 <0> 0.1103 37 H16 2.2766 2.7944 -1.0019 H 1 <0> 0.0874 38 H17 0.9978 3.7758 -0.2470 H 1 <0> 0.0825 39 H18 2.1628 3.1888 2.0744 H 1 <0> 0.1069 40 H19 4.5071 3.5210 1.7341 H 1 <0> 0.1086 41 H20 5.0709 2.7479 -0.7221 H 1 <0> 0.0874 42 H21 3.5627 3.5478 -1.2257 H 1 <0> 0.0808 43 H22 4.6352 5.8014 -0.3543 H 1 <0> 0.1047 44 H23 6.9231 5.8166 -1.0567 H 1 <0> 0.1078 45 H24 7.7806 3.3169 -0.9882 H 1 <0> 0.0657 46 H25 6.2156 2.8620 -1.7038 H 1 <0> 0.0712 47 H26 6.7208 4.2533 -3.6931 H 1 <0> 0.0602 48 H27 8.2858 4.7082 -2.9776 H 1 <0> 0.0600 49 H28 8.9664 2.3239 -2.9504 H 1 <0> 0.0621 50 H29 7.4014 1.8691 -3.6660 H 1 <0> 0.0618 51 O2 9.3081 1.9495 -5.6735 O.co2 1 <0> -0.7793 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 2 9 3 27 1 10 4 5 1 11 4 28 1 12 5 6 1 13 5 29 1 14 5 30 1 15 6 7 2 16 6 31 1 17 7 8 1 18 7 32 1 19 8 9 1 20 8 33 1 21 8 34 1 22 9 10 2 23 9 35 1 24 10 11 1 25 10 36 1 26 11 12 1 27 11 37 1 28 11 38 1 29 12 13 2 30 12 39 1 31 13 14 1 32 13 40 1 33 14 15 1 34 14 41 1 35 14 42 1 36 15 16 2 37 15 43 1 38 16 17 1 39 16 44 1 40 17 18 1 41 17 45 1 42 17 46 1 43 18 19 1 44 18 47 1 45 18 48 1 46 19 20 1 47 19 49 1 48 19 50 1 49 20 21 2 50 20 51 1 @MOLECULE ZINC03861281 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1514 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0697 3 H1 -1.0205 -0.3815 0.0098 H 1 <0> 0.0707 4 C3 0.7191 -0.4980 -1.2572 C.3 1 <0> 0.0850 5 H2 1.7286 -0.0879 -1.2861 H 1 <0> 0.0842 6 C4 0.7888 -2.0279 -1.2287 C.3 1 <0> 0.1210 7 H3 -0.2203 -2.4394 -1.2498 H 1 <0> 0.0786 8 C5 1.4965 -2.4720 0.0552 C.3 1 <0> 0.0585 9 H4 1.5015 -3.5606 0.1105 H 1 <0> 0.0793 10 C6 0.7494 -1.9018 1.2638 C.3 1 <0> 0.2371 11 H5 -0.2633 -2.3042 1.2881 H 1 <0> 0.0628 12 O1 0.6937 -0.4777 1.1594 O.3 1 <0> -0.3923 13 O2 1.4357 -2.2654 2.4633 O.3 1 <0> -0.5421 14 O3 2.8409 -1.9878 0.0514 O.3 1 <0> -0.5389 15 O4 1.5192 -2.4944 -2.3649 O.3 1 <0> -0.5373 16 O5 -0.0023 -0.0731 -2.4152 O.3 1 <0> -0.5502 17 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0709 18 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0784 19 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0738 20 H9 1.0173 -1.9370 3.2708 H 1 <0> 0.3952 21 H10 3.3493 -2.2323 0.8368 H 1 <0> 0.3868 22 H11 1.6026 -3.4567 -2.4108 H 1 <0> 0.3799 23 H12 -0.0887 0.8867 -2.4946 H 1 <0> 0.3804 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC03800706 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0477 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3873 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0533 4 C3 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0115 5 C4 -1.3584 -2.0365 -0.1216 C.3 1 <0> -0.1541 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> -0.1232 7 C6 -2.7762 -4.0901 -0.2449 C.3 1 <0> 0.1992 8 C7 -4.1888 -4.6236 -0.3096 C.ar 1 <0> -0.0991 9 C8 -5.1200 -4.6778 -1.3285 C.ar 1 <0> -0.0822 10 C9 -6.3628 -5.2329 -1.1018 C.ar 1 <0> -0.0623 11 C10 -6.6783 -5.7409 0.1602 C.ar 1 <0> -0.0038 12 C11 -5.7322 -5.6836 1.1861 C.ar 1 <0> -0.0451 13 C12 -4.4959 -5.1266 0.9466 C.ar 1 <0> -0.1272 14 C13 -3.2820 -4.9180 1.8221 C.3 1 <0> 0.0885 15 O1 -2.1820 -4.6839 0.9239 O.3 1 <0> -0.3402 16 C14 -7.9666 -6.3178 0.4015 C.1 1 <0> 0.2390 17 N2 -8.9886 -6.7754 0.5930 N.1 1 <0> -0.3890 18 C15 -2.0103 -4.4934 -1.4785 C.ar 1 <0> -0.1013 19 C16 -1.9792 -3.6548 -2.5771 C.ar 1 <0> -0.0911 20 C17 -1.2768 -4.0233 -3.7088 C.ar 1 <0> -0.1554 21 C18 -0.6042 -5.2331 -3.7421 C.ar 1 <0> 0.1115 22 C19 -0.6360 -6.0722 -2.6412 C.ar 1 <0> -0.1493 23 C20 -1.3347 -5.6992 -1.5087 C.ar 1 <0> -0.0583 24 F1 0.0824 -5.5946 -4.8480 F 1 <0> -0.1325 25 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1245 26 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1233 27 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1220 28 H4 0.2024 -0.1392 2.0889 H 1 <0> 0.1225 29 H5 0.7273 -1.5806 1.1861 H 1 <0> 0.1260 30 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1243 31 H7 -1.8584 -0.2358 0.9500 H 1 <0> 0.1302 32 H8 -1.9290 -0.0808 -0.8218 H 1 <0> 0.1307 33 H9 -0.8762 -2.3132 -1.0592 H 1 <0> 0.0947 34 H10 -0.8055 -2.4683 0.7126 H 1 <0> 0.0979 35 H11 -3.2761 -2.2894 0.8267 H 1 <0> 0.0874 36 H12 -3.3467 -2.1344 -0.9450 H 1 <0> 0.0914 37 H13 -4.8751 -4.2847 -2.3041 H 1 <0> 0.1371 38 H14 -7.0904 -5.2740 -1.8989 H 1 <0> 0.1444 39 H15 -5.9698 -6.0744 2.1645 H 1 <0> 0.1413 40 H16 -3.4295 -4.0531 2.4687 H 1 <0> 0.0856 41 H17 -3.0941 -5.8085 2.4219 H 1 <0> 0.1096 42 H18 -2.5043 -2.7113 -2.5510 H 1 <0> 0.1338 43 H19 -1.2530 -3.3681 -4.5670 H 1 <0> 0.1401 44 H20 -0.1120 -7.0162 -2.6661 H 1 <0> 0.1417 45 H21 -1.3560 -6.3515 -0.6482 H 1 <0> 0.1404 46 H22 0.4744 -0.3295 -0.8281 H 1 <0> 0.4271 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 46 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 15 1 21 7 8 1 22 7 18 1 23 8 13 ar 24 8 9 ar 25 9 10 ar 26 9 37 1 27 10 11 ar 28 10 38 1 29 11 12 ar 30 11 16 1 31 12 13 ar 32 12 39 1 33 13 14 1 34 14 15 1 35 14 40 1 36 14 41 1 37 16 17 3 38 18 23 ar 39 18 19 ar 40 19 20 ar 41 19 42 1 42 20 21 ar 43 20 43 1 44 21 22 ar 45 21 24 1 46 22 23 ar 47 22 44 1 48 23 45 1 @MOLECULE ZINC05158496 21 20 0 0 0 SMALL USER_CHARGES 2-(3-methylbut-2-enoylamino)acetic acid @ATOM 1 C1 -0.0275 4.1625 0.1254 C.3 1 <0> -0.1206 2 C2 -1.3197 3.3871 0.1271 C.2 1 <0> -0.0506 3 C3 -1.3205 2.0955 -0.1899 C.2 1 <0> -0.2206 4 C4 -0.0927 1.4609 -0.6933 C.2 1 <0> 0.5329 5 O1 0.8913 2.1376 -0.9232 O.2 1 <0> -0.5584 6 N1 -0.0599 0.1303 -0.9052 N.am 1 <0> -0.7018 7 C5 1.1610 -0.5009 -1.4124 C.3 1 <0> 0.0765 8 C6 0.9359 -1.9836 -1.5602 C.2 1 <0> 0.4587 9 O2 -0.1346 -2.4639 -1.2716 O.co2 1 <0> -0.6362 10 C7 -2.6109 4.0753 0.4880 C.3 1 <0> -0.1223 11 H1 0.1876 4.5080 -0.8858 H 1 <0> 0.0751 12 H2 -0.1180 5.0209 0.7911 H 1 <0> 0.0490 13 H3 0.7825 3.5195 0.4697 H 1 <0> 0.0897 14 H4 -2.2227 1.5125 -0.0776 H 1 <0> 0.1243 15 H5 -0.8447 -0.4095 -0.7219 H 1 <0> 0.4072 16 H6 1.4150 -0.0734 -2.3824 H 1 <0> 0.0724 17 H7 1.9783 -0.3254 -0.7128 H 1 <0> 0.0723 18 H8 -3.4314 3.3597 0.4342 H 1 <0> 0.0656 19 H9 -2.5405 4.4719 1.5008 H 1 <0> 0.0709 20 H10 -2.7948 4.8919 -0.2101 H 1 <0> 0.0738 21 O3 1.9246 -2.7707 -2.0126 O.co2 1 <0> -0.7581 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 2 6 2 10 1 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 21 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE ZINC03802189 49 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6311 1.4271 0.1298 C.3 1 <0> -0.1477 2 C2 0.5610 -0.0728 -0.1641 C.3 1 <0> -0.1072 3 C3 -0.8405 -0.5682 0.0835 C.2 1 <0> -0.1624 4 C4 -1.4692 -1.2459 -0.8448 C.2 1 <0> -0.1504 5 C5 -0.7390 -1.6705 -2.0928 C.3 1 <0> -0.0843 6 C6 -0.8969 -3.1567 -2.2860 C.2 1 <0> -0.1560 7 C7 -1.3277 -3.6263 -3.4306 C.2 1 <0> -0.1470 8 C8 -1.5102 -2.6992 -4.6046 C.3 1 <0> -0.0843 9 C9 -0.7540 -3.2374 -5.7919 C.2 1 <0> -0.1596 10 C10 -1.3680 -3.4098 -6.9362 C.2 1 <0> -0.1514 11 C11 -2.7777 -2.9089 -7.1179 C.3 1 <0> -0.1030 12 C12 -2.8476 -2.0231 -8.3634 C.3 1 <0> -0.1137 13 C13 -4.2788 -1.5146 -8.5479 C.3 1 <0> -0.1193 14 C14 -4.3488 -0.6288 -9.7934 C.3 1 <0> -0.1191 15 C15 -5.7800 -0.1203 -9.9778 C.3 1 <0> -0.1205 16 C16 -5.8499 0.7655 -11.2233 C.3 1 <0> -0.0936 17 C17 -7.2811 1.2740 -11.4078 C.3 1 <0> -0.1840 18 C18 -7.3500 2.1465 -12.6346 C.2 1 <0> 0.4873 19 O1 -6.3474 2.3435 -13.2997 O.co2 1 <0> -0.7000 20 O2 -8.4084 2.6555 -12.9620 O.co2 1 <0> -0.7101 21 H1 1.6448 1.7855 -0.0493 H 1 <0> 0.0554 22 H2 -0.0624 1.9579 -0.5224 H 1 <0> 0.0556 23 H3 0.3609 1.6064 1.1704 H 1 <0> 0.0535 24 H4 0.8313 -0.2521 -1.2048 H 1 <0> 0.0760 25 H5 1.2546 -0.6036 0.4880 H 1 <0> 0.0673 26 H6 -1.3266 -0.3646 1.0262 H 1 <0> 0.1082 27 H7 -2.5109 -1.5002 -0.7156 H 1 <0> 0.1090 28 H8 -1.1546 -1.1461 -2.9532 H 1 <0> 0.0849 29 H9 0.3190 -1.4272 -1.9952 H 1 <0> 0.0831 30 H10 -0.6549 -3.8347 -1.4809 H 1 <0> 0.1082 31 H11 -1.5521 -4.6778 -3.5328 H 1 <0> 0.1092 32 H12 -2.5698 -2.6285 -4.8504 H 1 <0> 0.0856 33 H13 -1.1296 -1.7103 -4.3493 H 1 <0> 0.0823 34 H14 0.2941 -3.4809 -5.6994 H 1 <0> 0.1069 35 H15 -0.8639 -3.9108 -7.7494 H 1 <0> 0.1085 36 H16 -3.4520 -3.7570 -7.2369 H 1 <0> 0.0685 37 H17 -3.0731 -2.3298 -6.2430 H 1 <0> 0.0748 38 H18 -2.1733 -1.1750 -8.2444 H 1 <0> 0.0615 39 H19 -2.5522 -2.6023 -9.2383 H 1 <0> 0.0613 40 H20 -4.9532 -2.3627 -8.6668 H 1 <0> 0.0592 41 H21 -4.5742 -0.9355 -7.6730 H 1 <0> 0.0588 42 H22 -3.6744 0.2193 -9.6744 H 1 <0> 0.0596 43 H23 -4.0534 -1.2080 -10.6682 H 1 <0> 0.0597 44 H24 -6.4543 -0.9684 -10.0968 H 1 <0> 0.0537 45 H25 -6.0754 0.4589 -9.1030 H 1 <0> 0.0537 46 H26 -5.1756 1.6136 -11.1044 H 1 <0> 0.0571 47 H27 -5.5545 0.1864 -12.0982 H 1 <0> 0.0571 48 H28 -7.9555 0.4260 -11.5268 H 1 <0> 0.0540 49 H29 -7.5765 1.8532 -10.5330 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 2 9 3 26 1 10 4 5 1 11 4 27 1 12 5 6 1 13 5 28 1 14 5 29 1 15 6 7 2 16 6 30 1 17 7 8 1 18 7 31 1 19 8 9 1 20 8 32 1 21 8 33 1 22 9 10 2 23 9 34 1 24 10 11 1 25 10 35 1 26 11 12 1 27 11 36 1 28 11 37 1 29 12 13 1 30 12 38 1 31 12 39 1 32 13 14 1 33 13 40 1 34 13 41 1 35 14 15 1 36 14 42 1 37 14 43 1 38 15 16 1 39 15 44 1 40 15 45 1 41 16 17 1 42 16 46 1 43 16 47 1 44 17 18 1 45 17 48 1 46 17 49 1 47 18 19 2 48 18 20 1 @MOLECULE ZINC03869518 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0448 1.5075 -0.0474 C.3 1 <0> -0.0685 2 C2 0.0049 0.0020 -0.0019 C.2 1 <0> -0.2551 3 C3 0.0312 -0.6333 1.1805 C.2 1 <0> -0.0744 4 C4 0.1461 0.1574 2.4583 C.3 1 <0> -0.1418 5 C5 -1.2292 0.3984 3.0253 C.2 1 <0> 0.4996 6 O1 -2.2116 -0.0320 2.4456 O.co2 1 <0> -0.6619 7 O2 -1.3594 1.0238 4.0638 O.co2 1 <0> -0.7475 8 C6 -0.0525 -2.1076 1.2291 C.2 1 <0> 0.5698 9 O3 0.9693 -2.7764 1.2825 O.co2 1 <0> -0.7391 10 O4 -1.1436 -2.6586 1.2158 O.co2 1 <0> -0.6910 11 C7 0.0247 -0.7749 -1.2585 C.2 1 <0> 0.5258 12 O5 -0.0317 -1.9955 -1.2234 O.co2 1 <0> -0.6619 13 O6 0.0975 -0.1970 -2.3332 O.co2 1 <0> -0.7515 14 H1 0.9703 1.9043 -0.0631 H 1 <0> 0.0233 15 H2 -0.5735 1.8265 -0.9456 H 1 <0> 0.0420 16 H3 -0.5672 1.8806 0.8335 H 1 <0> 0.0373 17 H4 0.7434 -0.4014 3.1788 H 1 <0> 0.0486 18 H5 0.6267 1.1137 2.2519 H 1 <0> 0.0463 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 11 1 7 3 4 1 8 3 8 1 9 4 5 1 10 4 17 1 11 4 18 1 12 5 6 2 13 5 7 1 14 8 9 2 15 8 10 1 16 11 12 2 17 11 13 1 @MOLECULE ZINC03805921 58 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5067 1.3280 0.9707 C.3 1 <0> -0.1530 2 C2 0.5568 -0.2001 0.9139 C.3 1 <0> -0.1266 3 C3 1.0320 -0.6436 -0.4712 C.3 1 <0> -0.1198 4 C4 1.0821 -2.1718 -0.5281 C.3 1 <0> -0.1186 5 C5 1.5573 -2.6153 -1.9131 C.3 1 <0> -0.1436 6 C6 1.6074 -4.1434 -1.9700 C.3 1 <0> 0.1357 7 H1 0.6343 -4.5494 -1.6937 H 1 <0> 0.1048 8 C7 1.9563 -4.5828 -3.3686 C.2 1 <0> -0.1958 9 C8 2.9803 -5.3746 -3.5701 C.2 1 <0> -0.1329 10 C9 3.3293 -5.8141 -4.9687 C.3 1 <0> -0.0481 11 H2 2.6395 -5.3743 -5.6891 H 1 <0> 0.0862 12 C10 4.7896 -5.4267 -5.3102 C.3 1 <0> 0.1080 13 H3 5.4377 -5.5621 -4.4444 H 1 <0> 0.0699 14 C11 5.1558 -6.4298 -6.4322 C.3 1 <0> -0.1934 15 C12 4.4737 -7.7447 -6.0016 C.3 1 <0> 0.1075 16 H4 5.1837 -8.3761 -5.4673 H 1 <0> 0.0683 17 C13 3.3089 -7.3532 -5.0720 C.3 1 <0> -0.0678 18 H5 2.3616 -7.6864 -5.4959 H 1 <0> 0.0889 19 C14 3.5120 -7.9740 -3.6884 C.3 1 <0> -0.0927 20 C15 3.3678 -9.4710 -3.7835 C.2 1 <0> -0.1724 21 C16 4.3067 -10.2510 -3.3079 C.2 1 <0> -0.1412 22 C17 5.4404 -9.6637 -2.5075 C.3 1 <0> -0.1036 23 C18 5.5428 -10.3859 -1.1625 C.3 1 <0> -0.0862 24 C19 6.6938 -9.7896 -0.3498 C.3 1 <0> -0.1828 25 C20 6.7946 -10.5009 0.9750 C.2 1 <0> 0.4877 26 O1 6.0178 -11.4012 1.2442 O.co2 1 <0> -0.6990 27 O2 7.6529 -10.1760 1.7776 O.co2 1 <0> -0.7096 28 O3 3.9723 -8.4344 -7.1483 O.3 1 <0> -0.5625 29 O4 4.8584 -4.0812 -5.7865 O.3 1 <0> -0.5604 30 O5 2.5991 -4.6217 -1.0591 O.3 1 <0> -0.5543 31 H6 1.5014 1.7315 0.7814 H 1 <0> 0.0528 32 H7 -0.1852 1.6972 0.2138 H 1 <0> 0.0519 33 H8 0.1682 1.6440 1.9575 H 1 <0> 0.0525 34 H9 1.2488 -0.5694 1.6708 H 1 <0> 0.0621 35 H10 -0.4379 -0.6036 1.1031 H 1 <0> 0.0603 36 H11 0.3400 -0.2744 -1.2282 H 1 <0> 0.0584 37 H12 2.0267 -0.2402 -0.6605 H 1 <0> 0.0598 38 H13 1.7740 -2.5410 0.2289 H 1 <0> 0.0700 39 H14 0.0874 -2.5752 -0.3388 H 1 <0> 0.0606 40 H15 0.8653 -2.2460 -2.6701 H 1 <0> 0.0697 41 H16 2.5520 -2.2118 -2.1024 H 1 <0> 0.0658 42 H17 1.3622 -4.2450 -4.2049 H 1 <0> 0.1126 43 H18 3.5745 -5.7124 -2.7339 H 1 <0> 0.1235 44 H19 4.7612 -6.0913 -7.3902 H 1 <0> 0.0842 45 H20 6.2364 -6.5612 -6.4886 H 1 <0> 0.0708 46 H21 4.5086 -7.7275 -3.3223 H 1 <0> 0.0792 47 H22 2.7643 -7.5799 -3.0001 H 1 <0> 0.0811 48 H23 2.4903 -9.9009 -4.2436 H 1 <0> 0.1044 49 H24 4.2683 -11.3150 -3.4896 H 1 <0> 0.1058 50 H25 6.3740 -9.7849 -3.0568 H 1 <0> 0.0608 51 H26 5.2540 -8.6034 -2.3373 H 1 <0> 0.0688 52 H27 4.6092 -10.2647 -0.6131 H 1 <0> 0.0596 53 H28 5.7292 -11.4462 -1.3327 H 1 <0> 0.0580 54 H29 7.6274 -9.9108 -0.8992 H 1 <0> 0.0537 55 H30 6.5073 -8.7293 -0.1796 H 1 <0> 0.0545 56 H31 4.6553 -8.6895 -7.7836 H 1 <0> 0.3751 57 H32 5.7519 -3.7898 -6.0142 H 1 <0> 0.3772 58 H33 3.4918 -4.2998 -1.2449 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 40 1 16 5 41 1 17 6 7 1 18 6 8 1 19 6 30 1 20 8 9 2 21 8 42 1 22 9 10 1 23 9 43 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 29 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 17 1 35 15 28 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 46 1 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 23 52 1 50 23 53 1 51 24 25 1 52 24 54 1 53 24 55 1 54 25 26 2 55 25 27 1 56 28 56 1 57 29 57 1 58 30 58 1 @MOLECULE ZINC01648303 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1478 1.6531 0.1315 C.3 1 <0> -0.1505 2 C2 0.2286 0.1300 0.0109 C.3 1 <0> -0.1220 3 C3 0.8277 -0.4521 1.2928 C.3 1 <0> -0.1165 4 C4 0.9084 -1.9752 1.1722 C.3 1 <0> -0.0937 5 C5 1.6262 -2.5464 2.3967 C.3 1 <0> -0.1603 6 H1 2.5993 -2.0672 2.5038 H 1 <0> 0.0563 7 C6 1.8169 -4.0540 2.2189 C.3 1 <0> -0.1000 8 C7 2.6581 -4.6014 3.3737 C.3 1 <0> -0.1443 9 C8 0.7999 -2.2866 3.6299 C.2 1 <0> 0.5035 10 O1 -0.3520 -2.6820 3.6864 O.co2 1 <0> -0.7016 11 O2 1.2834 -1.6810 4.5712 O.co2 1 <0> -0.7063 12 H2 1.1481 2.0592 0.2821 H 1 <0> 0.0508 13 H3 -0.2790 2.0677 -0.7817 H 1 <0> 0.0468 14 H4 -0.4831 1.9174 0.9801 H 1 <0> 0.0537 15 H5 -0.7717 -0.2761 -0.1396 H 1 <0> 0.0580 16 H6 0.8595 -0.1344 -0.8377 H 1 <0> 0.0541 17 H7 1.8279 -0.0460 1.4433 H 1 <0> 0.0538 18 H8 0.1967 -0.1877 2.1414 H 1 <0> 0.0652 19 H9 -0.0984 -2.3890 1.1153 H 1 <0> 0.0624 20 H10 1.4613 -2.2395 0.2708 H 1 <0> 0.0421 21 H11 0.8438 -4.5452 2.2135 H 1 <0> 0.0610 22 H12 2.3265 -4.2469 1.2748 H 1 <0> 0.0429 23 H13 3.5901 -4.0402 3.4422 H 1 <0> 0.0472 24 H14 2.1038 -4.5004 4.3068 H 1 <0> 0.0568 25 H15 2.8799 -5.6535 3.1948 H 1 <0> 0.0406 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 23 1 21 8 24 1 22 8 25 1 23 9 10 2 24 9 11 1 @MOLECULE ZINC01648330 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1215 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0202 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.1233 4 N1 -1.4312 -1.9116 0.0055 N.pl3 1 <0> -0.5754 5 C3 -2.6580 -2.5167 0.0139 C.cat 1 <0> 0.7690 6 N2 -3.7654 -1.7767 0.0285 N.pl3 1 <0> -0.7777 7 N3 -2.7451 -3.8457 0.0076 N.pl3 1 <0> -0.7863 8 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0452 9 H1 1.9696 1.6236 0.8338 H 1 <0> 0.1418 10 C5 1.3993 3.5565 0.1316 C.2 1 <0> 0.4885 11 O2 1.0708 4.0718 1.1866 O.co2 1 <0> -0.6238 12 O3 1.7138 4.2555 -0.8165 O.co2 1 <0> -0.6587 13 N4 2.0667 1.6824 -1.2639 N.4 1 <0> -0.6168 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1024 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1306 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0702 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0941 18 H6 -0.6247 -2.4505 -0.0051 H 1 <0> 0.4445 19 H7 -3.7019 -0.8088 0.0331 H 1 <0> 0.4478 20 H8 -1.9387 -4.3846 -0.0030 H 1 <0> 0.4419 21 H9 -3.6151 -4.2748 0.0136 H 1 <0> 0.4495 22 H10 3.0133 2.0317 -1.2711 H 1 <0> 0.4414 23 H11 2.0783 0.6774 -1.3524 H 1 <0> 0.4077 24 H12 1.5549 2.0821 -2.0362 H 1 <0> 0.4357 25 H13 -4.6353 -2.2057 0.0345 H 1 <0> 0.4433 @BOND 1 1 2 1 2 1 8 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 4 18 1 11 5 6 2 12 5 7 1 13 6 19 1 14 6 25 1 15 7 20 1 16 7 21 1 17 8 9 1 18 8 10 1 19 8 13 1 20 10 11 2 21 10 12 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE ZINC40164387 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2065 1.5132 0.1145 C.3 1 <0> -0.1565 2 C2 0.0028 0.0010 0.0021 C.3 1 <0> -0.0853 3 H1 -1.0635 -0.2244 0.0211 H 1 <0> 0.0755 4 C3 0.6922 -0.6952 1.1772 C.3 1 <0> -0.0986 5 C4 0.0063 -0.2904 2.4835 C.3 1 <0> -0.1399 6 C5 0.6854 -0.9762 3.6409 C.2 1 <0> 0.4994 7 O1 1.6254 -1.7159 3.4407 O.2 1 <0> -0.5624 8 N1 0.2481 -0.7675 4.8986 N.am 1 <0> -0.7038 9 C6 0.9082 -1.4342 6.0237 C.3 1 <0> 0.0507 10 C7 0.2326 -1.0354 7.3105 C.2 1 <0> 0.4905 11 O2 -0.7127 -0.2657 7.2896 O.co2 1 <0> -0.6927 12 O3 0.6314 -1.4825 8.3723 O.co2 1 <0> -0.6915 13 C8 0.6063 -0.4986 -1.3121 C.3 1 <0> -0.0704 14 H2 1.6563 -0.2135 -1.3773 H 1 <0> 0.0699 15 C9 0.4602 -2.0371 -1.4192 C.3 1 <0> -0.1198 16 C10 -0.3312 -2.3120 -2.7271 C.3 1 <0> -0.1147 17 C11 -0.0549 -1.0587 -3.5646 C.3 1 <0> -0.0775 18 H3 0.9542 -1.0915 -3.9755 H 1 <0> 0.0814 19 C12 -0.1692 0.0656 -2.4979 C.3 1 <0> -0.0560 20 C13 0.3718 1.3393 -3.1171 C.3 1 <0> -0.1065 21 C14 -0.5558 1.7088 -4.2870 C.3 1 <0> -0.1187 22 C15 -0.6421 0.5777 -5.3057 C.3 1 <0> -0.0740 23 H4 0.3403 0.4327 -5.7553 H 1 <0> 0.0875 24 C16 -1.0610 -0.7592 -4.6601 C.3 1 <0> -0.0649 25 H5 -2.0560 -0.6543 -4.2276 H 1 <0> 0.0873 26 C17 -1.0472 -1.8687 -5.7126 C.3 1 <0> 0.1126 27 H6 -1.3420 -2.8111 -5.2510 H 1 <0> 0.0500 28 C18 -2.0290 -1.5206 -6.8332 C.3 1 <0> -0.1473 29 C19 -1.6154 -0.1986 -7.4832 C.3 1 <0> -0.0698 30 H7 -2.3134 0.0478 -8.2833 H 1 <0> 0.0654 31 C20 -1.6405 0.9388 -6.4064 C.3 1 <0> -0.0510 32 C21 -1.2237 2.2591 -7.0584 C.3 1 <0> -0.1057 33 C22 0.1793 2.1123 -7.6511 C.3 1 <0> -0.1494 34 C23 0.1743 1.0033 -8.7054 C.3 1 <0> 0.1110 35 H8 -0.5284 1.2592 -9.4984 H 1 <0> 0.0861 36 C24 -0.2046 -0.3350 -8.0599 C.3 1 <0> -0.1365 37 O4 1.4852 0.8649 -9.2570 O.3 1 <0> -0.7743 38 S1 1.7005 1.6463 -10.5453 S.o2 1 <0> 2.7727 39 O5 2.9152 1.1285 -11.1555 O.2 1 <0> -1.0772 40 O6 0.5318 1.4148 -11.3800 O.2 1 <0> -1.1020 41 O7 1.8336 3.0462 -10.1729 O.3 1 <0> -1.0939 42 C25 -3.0388 1.0813 -5.8018 C.3 1 <0> -0.1434 43 O8 0.2690 -1.9949 -6.2545 O.3 1 <0> -0.5479 44 C26 -1.6361 0.2623 -2.1102 C.3 1 <0> -0.1512 45 H9 1.2731 1.7341 0.1549 H 1 <0> 0.0525 46 H10 -0.2337 2.0046 -0.7531 H 1 <0> 0.0636 47 H11 -0.2747 1.8782 1.0219 H 1 <0> 0.0525 48 H12 0.6235 -1.7757 1.0504 H 1 <0> 0.0703 49 H13 1.7407 -0.3992 1.2105 H 1 <0> 0.0658 50 H14 0.0750 0.7900 2.6103 H 1 <0> 0.0898 51 H15 -1.0422 -0.5864 2.4503 H 1 <0> 0.0870 52 H16 -0.5037 -0.1759 5.0588 H 1 <0> 0.4068 53 H17 0.8396 -2.5146 5.8970 H 1 <0> 0.0634 54 H18 1.9568 -1.1382 6.0570 H 1 <0> 0.0635 55 H19 1.4439 -2.5036 -1.4722 H 1 <0> 0.0600 56 H20 -0.0908 -2.4213 -0.5608 H 1 <0> 0.0655 57 H21 0.0489 -3.2023 -3.2281 H 1 <0> 0.0588 58 H22 -1.3968 -2.4101 -2.5197 H 1 <0> 0.0609 59 H23 0.3728 2.1399 -2.3775 H 1 <0> 0.0648 60 H24 1.3841 1.1719 -3.4851 H 1 <0> 0.0618 61 H25 -1.5532 1.9167 -3.8995 H 1 <0> 0.0647 62 H26 -0.1717 2.6028 -4.7783 H 1 <0> 0.0630 63 H27 -2.0203 -2.3121 -7.5826 H 1 <0> 0.0623 64 H28 -3.0328 -1.4235 -6.4195 H 1 <0> 0.0713 65 H29 -1.9284 2.5118 -7.8505 H 1 <0> 0.0619 66 H30 -1.2205 3.0499 -6.3082 H 1 <0> 0.0699 67 H31 0.4782 3.0526 -8.1143 H 1 <0> 0.0831 68 H32 0.8835 1.8574 -6.8591 H 1 <0> 0.0765 69 H33 0.4927 -0.5826 -7.2594 H 1 <0> 0.1312 70 H34 -0.1934 -1.1268 -8.8089 H 1 <0> 0.0600 71 H35 -3.0300 1.8680 -5.0474 H 1 <0> 0.0575 72 H36 -3.7496 1.3386 -6.5869 H 1 <0> 0.0506 73 H37 -3.3328 0.1386 -5.3401 H 1 <0> 0.0570 74 H38 0.3520 -2.6818 -6.9301 H 1 <0> 0.3739 75 H39 -1.7098 1.0404 -1.3504 H 1 <0> 0.0591 76 H40 -2.2079 0.5580 -2.9898 H 1 <0> 0.0609 77 H41 -2.0356 -0.6713 -1.7141 H 1 <0> 0.0530 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 48 1 10 4 49 1 11 5 6 1 12 5 50 1 13 5 51 1 14 6 7 2 15 6 8 am 16 8 9 1 17 8 52 1 18 9 10 1 19 9 53 1 20 9 54 1 21 10 11 2 22 10 12 1 23 13 14 1 24 13 19 1 25 13 15 1 26 15 16 1 27 15 55 1 28 15 56 1 29 16 17 1 30 16 57 1 31 16 58 1 32 17 18 1 33 17 24 1 34 17 19 1 35 19 20 1 36 19 44 1 37 20 21 1 38 20 59 1 39 20 60 1 40 21 22 1 41 21 61 1 42 21 62 1 43 22 23 1 44 22 31 1 45 22 24 1 46 24 25 1 47 24 26 1 48 26 27 1 49 26 28 1 50 26 43 1 51 28 29 1 52 28 63 1 53 28 64 1 54 29 30 1 55 29 36 1 56 29 31 1 57 31 32 1 58 31 42 1 59 32 33 1 60 32 65 1 61 32 66 1 62 33 34 1 63 33 67 1 64 33 68 1 65 34 35 1 66 34 36 1 67 34 37 1 68 36 69 1 69 36 70 1 70 37 38 1 71 38 39 2 72 38 40 2 73 38 41 1 74 42 71 1 75 42 72 1 76 42 73 1 77 43 74 1 78 44 75 1 79 44 76 1 80 44 77 1 @MOLECULE ZINC39473363 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3743 0.0096 C.ar 1 <0> -0.1294 2 C2 1.1717 2.0893 0.0021 C.ar 1 <0> -0.1006 3 C3 2.3849 1.4353 -0.0130 C.ar 1 <0> -0.1195 4 C4 2.4245 0.0450 -0.0208 C.ar 1 <0> 0.0731 5 C5 1.2207 -0.6765 -0.0131 C.ar 1 <0> -0.0595 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0742 7 C7 1.6046 -2.1013 -0.0244 C.2 1 <0> -0.2727 8 C8 2.9875 -2.1265 -0.0377 C.2 1 <0> 0.1383 9 N1 3.4610 -0.8677 -0.0355 N.pl3 1 <0> -0.5643 10 H1 4.4021 -0.6329 -0.0435 H 1 <0> 0.4242 11 C9 0.7047 -3.2540 -0.0220 C.2 1 <0> 0.3637 12 O1 -0.4993 -3.0852 -0.0096 O.2 1 <0> -0.4168 13 C10 1.2623 -4.6330 -0.0346 C.2 1 <0> 0.3154 14 O2 0.5190 -5.5851 -0.0326 O.2 1 <0> -0.4005 15 H2 -0.9603 1.8993 0.0259 H 1 <0> 0.1285 16 H3 1.1461 3.1690 0.0077 H 1 <0> 0.1302 17 H4 3.3042 2.0021 -0.0191 H 1 <0> 0.1244 18 H5 -0.9242 -0.5594 0.0082 H 1 <0> 0.1323 19 H6 3.5940 -3.0200 -0.0483 H 1 <0> 0.1900 20 H7 2.3318 -4.7829 -0.0456 H 1 <0> 0.1175 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 19 1 17 9 10 1 18 11 12 2 19 11 13 1 20 13 14 2 21 13 20 1 @MOLECULE ZINC03869385 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3528 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5904 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5279 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1077 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3020 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.6000 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4557 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2636 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4621 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3118 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1102 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0346 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0806 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0457 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0784 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0862 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.0911 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3359 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1511 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7573 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.1364 22 O3 3.8113 -8.3400 -1.1772 O.2 1 <0> -1.1890 23 O4 1.6452 -9.6928 -1.3295 O.3 1 <0> -1.1941 24 O5 2.5397 -8.4736 -3.3932 O.3 1 <0> -1.1719 25 O6 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5233 26 O7 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5204 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6133 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1061 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0861 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1790 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4931 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6833 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7273 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4969 35 O10 2.5580 5.2212 -1.6340 O.co2 1 <0> -0.7117 36 O11 3.6578 3.5678 -2.3524 O.co2 1 <0> -0.7002 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1856 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2143 39 H8 2.2858 -6.5248 0.4118 H 1 <0> 0.0570 40 H9 0.7977 -7.5004 0.4561 H 1 <0> 0.0485 41 H10 0.9424 -5.3509 3.2441 H 1 <0> 0.3642 42 H11 1.0102 -3.2674 3.2710 H 1 <0> 0.3683 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4068 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0562 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0669 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 41 1 35 26 42 1 36 27 28 1 37 27 43 1 38 28 29 1 39 28 30 1 40 28 34 1 41 30 31 1 42 30 44 1 43 30 45 1 44 31 32 2 45 31 33 1 46 34 35 2 47 34 36 1 @MOLECULE ZINC00403052 20 21 0 0 0 SMALL USER_CHARGES 2-amino-6-methyl-3H-pteridin-4-one @ATOM 1 C1 -1.2961 -0.7693 0.0108 C.3 1 <0> -0.0967 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0371 3 C3 1.2101 -0.6945 -0.0132 C.ar 1 <0> 0.1326 4 N1 2.3569 -0.0444 -0.0202 N.ar 1 <0> -0.4450 5 C4 2.3592 1.2892 -0.0131 C.ar 1 <0> 0.3590 6 C5 1.1283 1.9844 0.0019 C.ar 1 <0> -0.0683 7 N2 -0.0158 1.3137 0.0093 N.ar 1 <0> -0.3609 8 C6 1.1641 3.4570 0.0090 C.2 1 <0> 0.5841 9 O1 0.1396 4.1134 0.0219 O.2 1 <0> -0.4786 10 N3 2.3794 4.0523 0.0002 N.am 1 <0> -0.6792 11 H1 2.4543 5.1497 0.0054 H 1 <0> 0.4460 12 C7 3.5167 3.3002 -0.0151 C.2 1 <0> 0.6699 13 N4 3.5082 1.9901 -0.0194 N.2 1 <0> -0.5866 14 N5 4.7260 3.9454 -0.0241 N.pl3 1 <0> -0.8394 15 H2 -1.0854 -1.8489 0.0029 H 1 <0> 0.0823 16 H3 -1.8842 -0.5039 -0.8801 H 1 <0> 0.0817 17 H4 -1.8663 -0.5136 0.9161 H 1 <0> 0.0817 18 H5 1.2082 -1.7744 -0.0190 H 1 <0> 0.1818 19 H6 5.6596 3.3638 -0.0365 H 1 <0> 0.4591 20 H7 4.7629 5.0448 -0.0189 H 1 <0> 0.4395 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 18 1 9 4 5 ar 10 5 13 1 11 5 6 ar 12 6 7 ar 13 6 8 1 14 8 9 2 15 8 10 am 16 10 11 1 17 10 12 1 18 12 13 2 19 12 14 1 20 14 19 1 21 14 20 1 @MOLECULE ZINC19850664 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7372 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0101 3 Cl1 -1.6894 -0.6281 0.0148 Cl 1 <0> -0.2246 4 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.2566 5 O1 2.4753 1.5448 1.1800 O.2 1 <0> -1.0922 6 O2 2.3752 1.7646 -1.3314 O.3 1 <0> -1.0923 7 O3 1.6730 3.7605 0.1386 O.3 1 <0> -0.9027 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0831 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0815 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1004 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1033 12 H5 2.5511 4.1655 0.1390 H 1 <0> 0.4140 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 4 5 2 9 4 6 1 10 4 7 1 11 7 12 1 @MOLECULE ZINC02508311 40 39 0 0 0 SMALL USER_CHARGES 3,7,11-trimethyldodeca-2,6,10-trienoic acid @ATOM 1 C1 -0.2938 -6.0788 5.2096 C.3 1 <0> -0.1226 2 C2 1.0834 -6.4014 5.7293 C.2 1 <0> -0.1383 3 C3 2.1321 -6.2108 4.9678 C.2 1 <0> -0.1628 4 C4 1.9621 -5.6608 3.5750 C.3 1 <0> -0.0930 5 C5 2.7163 -4.3351 3.4545 C.3 1 <0> -0.0727 6 C6 2.5462 -3.7852 2.0618 C.2 1 <0> -0.1379 7 C7 1.6025 -2.9113 1.8134 C.2 1 <0> -0.1516 8 C8 1.5098 -2.2685 0.4535 C.3 1 <0> -0.0901 9 C9 0.1493 -2.5875 -0.1697 C.3 1 <0> -0.0718 10 C10 0.0565 -1.9447 -1.5295 C.2 1 <0> -0.1153 11 C11 0.3637 -2.6449 -2.6188 C.2 1 <0> -0.1862 12 C12 0.4004 -1.9841 -3.9309 C.2 1 <0> 0.4757 13 O1 0.2046 -0.7876 -4.0144 O.co2 1 <0> -0.6300 14 C13 -0.3840 -0.5091 -1.6560 C.3 1 <0> -0.1023 15 C14 3.4618 -4.2407 0.9548 C.3 1 <0> -0.1176 16 C15 1.2543 -6.9432 7.1251 C.3 1 <0> -0.1161 17 H1 -0.6731 -6.9246 4.6361 H 1 <0> 0.0662 18 H2 -0.9612 -5.8799 6.0481 H 1 <0> 0.0586 19 H3 -0.2434 -5.1986 4.5687 H 1 <0> 0.0699 20 H4 3.1186 -6.4477 5.3380 H 1 <0> 0.1061 21 H5 0.9031 -5.4957 3.3764 H 1 <0> 0.0747 22 H6 2.3606 -6.3727 2.8521 H 1 <0> 0.0709 23 H7 3.7753 -4.5003 3.6531 H 1 <0> 0.0665 24 H8 2.3178 -3.6233 4.1774 H 1 <0> 0.0645 25 H9 0.8910 -2.6514 2.5831 H 1 <0> 0.1049 26 H10 2.3024 -2.6562 -0.1865 H 1 <0> 0.0728 27 H11 1.6193 -1.1887 0.5538 H 1 <0> 0.0715 28 H12 -0.6433 -2.1998 0.4703 H 1 <0> 0.0622 29 H13 0.0398 -3.6673 -0.2699 H 1 <0> 0.0621 30 H14 0.5859 -3.6987 -2.5385 H 1 <0> 0.0977 31 H15 0.4925 0.1365 -1.7103 H 1 <0> 0.0592 32 H16 -0.9795 -0.3902 -2.5611 H 1 <0> 0.0925 33 H17 -0.9837 -0.2353 -0.7879 H 1 <0> 0.0297 34 H18 4.0589 -3.3976 0.6072 H 1 <0> 0.0655 35 H19 4.1216 -5.0239 1.3281 H 1 <0> 0.0557 36 H20 2.8671 -4.6299 0.1284 H 1 <0> 0.0684 37 H21 1.3836 -6.1157 7.8228 H 1 <0> 0.0645 38 H22 0.3705 -7.5176 7.4026 H 1 <0> 0.0606 39 H23 2.1324 -7.5881 7.1596 H 1 <0> 0.0600 40 O2 0.6513 -2.7052 -5.0419 O.co2 1 <0> -0.7721 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 2 30 12 40 1 31 14 31 1 32 14 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 16 39 1 @MOLECULE ZINC03874952 44 49 0 0 0 SMALL USER_CHARGES 5-(4-benzo[1,3]dioxol-5-yl-3,7-dioxabicyclo[3.3.0]oct-8-yl)benzo[1,3]dioxole @ATOM 1 C1 -1.6125 -2.5619 -1.1773 C.ar 1 <0> -0.0989 2 C2 -2.8075 -3.1319 -0.7790 C.ar 1 <0> -0.0986 3 C3 -3.9932 -2.4313 -0.9278 C.ar 1 <0> 0.0353 4 C4 -3.9771 -1.1500 -1.4738 C.ar 1 <0> 0.0324 5 C5 -2.7754 -0.5830 -1.8654 C.ar 1 <0> -0.0773 6 C6 -1.5958 -1.2883 -1.7142 C.ar 1 <0> -0.0769 7 C7 -0.2898 -0.6695 -2.1415 C.3 1 <0> 0.1274 8 H1 0.3420 -1.4080 -2.6349 H 1 <0> 0.0921 9 C8 0.4430 -0.0513 -0.9260 C.3 1 <0> -0.1452 10 H2 1.0088 -0.7806 -0.3463 H 1 <0> 0.1145 11 C9 -0.5766 0.7367 -0.0832 C.3 1 <0> 0.0462 12 O1 -0.3760 2.1316 -0.3711 O.3 1 <0> -0.3565 13 C10 1.0228 2.2860 -0.6941 C.3 1 <0> 0.1283 14 H3 1.6292 2.2707 0.2116 H 1 <0> 0.0893 15 C11 1.3326 1.0529 -1.5774 C.3 1 <0> -0.1447 16 H4 2.3901 0.7918 -1.6191 H 1 <0> 0.1155 17 C12 0.7045 1.2702 -2.9664 C.3 1 <0> 0.0463 18 O2 -0.5026 0.4894 -3.0121 O.3 1 <0> -0.3612 19 C13 1.2511 3.5607 -1.4648 C.ar 1 <0> -0.0779 20 C14 2.5212 4.1002 -1.5447 C.ar 1 <0> -0.0987 21 C15 2.7366 5.2667 -2.2550 C.ar 1 <0> -0.0991 22 C16 1.6768 5.9039 -2.8793 C.ar 1 <0> 0.0353 23 C17 0.3960 5.3631 -2.7943 C.ar 1 <0> 0.0319 24 C18 0.1886 4.1911 -2.0856 C.ar 1 <0> -0.0768 25 O3 -0.4638 6.1674 -3.4851 O.3 1 <0> -0.3063 26 C19 0.2285 7.4192 -3.6491 C.3 1 <0> 0.2126 27 O4 1.6192 7.0468 -3.6234 O.3 1 <0> -0.3082 28 O5 -5.2568 -0.6768 -1.5139 O.3 1 <0> -0.3062 29 C20 -6.0997 -1.8349 -1.3671 C.3 1 <0> 0.2126 30 O6 -5.2831 -2.7606 -0.6259 O.3 1 <0> -0.3081 31 H5 -0.6895 -3.1113 -1.0646 H 1 <0> 0.1408 32 H6 -2.8171 -4.1255 -0.3560 H 1 <0> 0.1395 33 H7 -2.7599 0.4102 -2.2893 H 1 <0> 0.1461 34 H8 -0.4065 0.5484 0.9769 H 1 <0> 0.0625 35 H9 -1.5901 0.4433 -0.3568 H 1 <0> 0.1023 36 H10 0.4695 2.3253 -3.1065 H 1 <0> 0.1028 37 H11 1.3931 0.9346 -3.7418 H 1 <0> 0.0616 38 H12 3.3479 3.6071 -1.0550 H 1 <0> 0.1407 39 H13 3.7307 5.6838 -2.3193 H 1 <0> 0.1393 40 H14 -0.8035 3.7697 -2.0178 H 1 <0> 0.1462 41 H15 -0.0022 8.0952 -2.8258 H 1 <0> 0.0859 42 H16 -0.0273 7.8787 -4.6038 H 1 <0> 0.1337 43 H17 -6.3571 -2.2473 -2.3426 H 1 <0> 0.0860 44 H18 -7.0015 -1.5865 -0.8074 H 1 <0> 0.1338 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 30 1 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 33 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 34 1 21 11 35 1 22 12 13 1 23 13 14 1 24 13 15 1 25 13 19 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 36 1 30 17 37 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 39 1 37 22 27 1 38 22 23 ar 39 23 24 ar 40 23 25 1 41 24 40 1 42 25 26 1 43 26 27 1 44 26 41 1 45 26 42 1 46 28 29 1 47 29 30 1 48 29 43 1 49 29 44 1 @MOLECULE ZINC03869386 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3564 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5895 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5281 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1168 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3141 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5824 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4729 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2314 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4545 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3218 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1167 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0347 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0848 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0484 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0829 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0886 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1027 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3400 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1370 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7551 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.1366 22 O3 -0.4230 -7.4430 3.6794 O.2 1 <0> -1.1906 23 O4 0.2682 -9.3655 2.1395 O.3 1 <0> -1.1944 24 O5 1.9950 -8.2788 3.6830 O.3 1 <0> -1.1716 25 O6 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5280 26 O7 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5248 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6142 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1055 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0872 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1784 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4914 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6806 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7270 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4987 35 O10 2.5580 5.2212 -1.6340 O.co2 1 <0> -0.7102 36 O11 3.6578 3.5678 -2.3524 O.co2 1 <0> -0.7044 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1875 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2143 39 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0516 40 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0451 41 H10 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3715 42 H11 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3710 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4057 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0549 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0668 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 41 1 35 26 42 1 36 27 28 1 37 27 43 1 38 28 29 1 39 28 30 1 40 28 34 1 41 30 31 1 42 30 44 1 43 30 45 1 44 31 32 2 45 31 33 1 46 34 35 2 47 34 36 1 @MOLECULE ZINC03869387 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3539 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5895 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5281 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1143 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3095 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5858 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4710 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2412 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4531 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3175 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1102 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0318 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0907 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0495 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0846 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0865 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0917 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3353 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1478 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7566 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.1362 22 O3 4.2962 -8.0060 -0.1500 O.2 1 <0> -1.1891 23 O4 2.3681 -9.6254 -0.6030 O.3 1 <0> -1.1941 24 O5 3.5546 -8.4715 -2.5538 O.3 1 <0> -1.1718 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5352 26 O7 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5341 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6129 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1058 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0866 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1791 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4930 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6836 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7268 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4971 35 O10 2.5580 5.2212 -1.6340 O.co2 1 <0> -0.7114 36 O11 3.6578 3.5678 -2.3524 O.co2 1 <0> -0.7004 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1865 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2201 39 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0499 40 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0541 41 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3690 42 H11 -1.1790 -2.9622 2.7909 H 1 <0> 0.3724 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4071 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0563 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0671 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 41 1 35 26 42 1 36 27 28 1 37 27 43 1 38 28 29 1 39 28 30 1 40 28 34 1 41 30 31 1 42 30 44 1 43 30 45 1 44 31 32 2 45 31 33 1 46 34 35 2 47 34 36 1 @MOLECULE ZINC00895226 11 10 0 0 0 SMALL USER_CHARGES 2-hydroxypropanal @ATOM 1 C1 -1.4165 2.8107 1.2733 C.3 1 <0> -0.1823 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0478 3 H1 -1.3942 2.5177 -0.7941 H 1 <0> 0.1165 4 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3101 5 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4463 6 O2 -2.4029 0.9958 0.0189 O.3 1 <0> -0.5492 7 H2 -0.5977 3.5302 1.2733 H 1 <0> 0.0767 8 H3 -2.3678 3.3428 1.2807 H 1 <0> 0.0773 9 H4 -1.3461 2.1801 2.1596 H 1 <0> 0.0636 10 H5 0.9136 1.7561 0.0028 H 1 <0> 0.1035 11 H6 -2.4032 0.4002 0.7807 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 10 1 10 6 11 1 @MOLECULE ZINC03869388 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3521 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5921 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5284 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1130 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3140 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5977 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4681 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2407 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4554 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3083 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1301 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0414 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0840 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0452 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0851 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0773 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0955 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3252 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1493 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7543 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.1365 22 O3 2.5596 -8.7279 1.8983 O.2 1 <0> -1.1919 23 O4 4.3124 -8.8135 0.0367 O.3 1 <0> -1.1929 24 O5 4.8600 -7.6677 2.2576 O.3 1 <0> -1.1691 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5335 26 O7 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5280 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6141 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1061 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0861 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1788 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4922 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6819 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7268 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4982 35 O10 2.5580 5.2212 -1.6340 O.co2 1 <0> -0.7123 36 O11 3.6578 3.5678 -2.3524 O.co2 1 <0> -0.7023 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1840 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2110 39 H8 1.1872 -6.8935 0.1958 H 1 <0> 0.0550 40 H9 2.3024 -7.0301 -1.1848 H 1 <0> 0.0476 41 H10 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3673 42 H11 0.5081 -2.6999 -3.3052 H 1 <0> 0.3731 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4067 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0557 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0663 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 41 1 35 26 42 1 36 27 28 1 37 27 43 1 38 28 29 1 39 28 30 1 40 28 34 1 41 30 31 1 42 30 44 1 43 30 45 1 44 31 32 2 45 31 33 1 46 34 35 2 47 34 36 1 @MOLECULE ZINC04096278 18 17 0 0 0 SMALL USER_CHARGES but-1-ene-1,2,4-tricarboxylic acid @ATOM 1 C1 -1.5337 0.1342 0.3706 C.3 1 <0> -0.0474 2 C2 -1.4421 -1.0334 -0.6139 C.3 1 <0> -0.1466 3 C3 -2.7382 -1.1530 -1.3734 C.2 1 <0> 0.4686 4 O1 -3.6425 -0.3834 -1.1501 O.co2 1 <0> -0.6502 5 C4 -0.2376 0.2539 1.1300 C.2 1 <0> -0.1051 6 C5 0.7125 1.1036 0.7070 C.2 1 <0> -0.2194 7 C6 1.9167 1.3323 1.5287 C.2 1 <0> 0.4836 8 O2 1.9930 0.8515 2.6414 O.co2 1 <0> -0.6012 9 C7 -0.0148 -0.5582 2.3418 C.2 1 <0> 0.5364 10 O3 -0.4840 -0.2044 3.4046 O.co2 1 <0> -0.6588 11 H1 -2.3499 -0.0441 1.0707 H 1 <0> 0.0600 12 H2 -1.7203 1.0578 -0.1775 H 1 <0> 0.0528 13 H3 -0.6259 -0.8551 -1.3140 H 1 <0> 0.0608 14 H4 -1.2555 -1.9569 -0.0659 H 1 <0> 0.0712 15 H5 0.5952 1.6196 -0.2345 H 1 <0> 0.0861 16 O4 -2.8882 -2.1146 -2.2978 O.co2 1 <0> -0.7970 17 O5 2.9318 2.0745 1.0445 O.co2 1 <0> -0.8154 18 O6 0.7093 -1.6924 2.2691 O.co2 1 <0> -0.7786 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 2 9 3 16 1 10 5 6 2 11 5 9 1 12 6 7 1 13 6 15 1 14 7 8 2 15 7 17 1 16 9 10 2 17 9 18 1 @MOLECULE ZINC04803299 36 38 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one @ATOM 1 C1 5.2309 7.2684 0.0776 C.3 1 <0> 0.0586 2 N1 4.2663 6.1728 -0.0468 N.am 1 <0> -0.5524 3 C2 3.1418 6.3467 -0.7760 C.2 1 <0> 0.5916 4 O1 2.9171 7.4068 -1.3346 O.2 1 <0> -0.5070 5 C3 2.2322 5.2679 -0.8754 C.2 1 <0> -0.1384 6 C4 2.5370 4.0718 -0.2157 C.2 1 <0> 0.3106 7 N2 3.6706 3.9734 0.4885 N.2 1 <0> -0.5844 8 C5 4.5076 4.9832 0.5731 C.2 1 <0> 0.6547 9 N3 5.6576 4.8356 1.3073 N.pl3 1 <0> -0.8199 10 N4 1.5005 3.2180 -0.4795 N.pl3 1 <0> -0.4379 11 C6 0.6131 3.8837 -1.2745 C.2 1 <0> 0.2481 12 N5 1.0430 5.0906 -1.5008 N.2 1 <0> -0.4281 13 C7 1.3704 1.8394 -0.0011 C.3 1 <0> 0.3096 14 H1 1.8018 1.7402 0.9949 H 1 <0> 0.1219 15 C8 2.0544 0.8626 -0.9832 C.3 1 <0> 0.0762 16 H2 3.0507 0.5994 -0.6281 H 1 <0> 0.0938 17 C9 1.1335 -0.3781 -0.9811 C.3 1 <0> 0.0451 18 H3 1.6731 -1.2561 -0.6262 H 1 <0> 0.0901 19 C10 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0503 20 H4 0.2236 -0.3860 0.9986 H 1 <0> 0.0944 21 O2 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3449 22 C11 -1.3384 -0.5522 -0.4915 C.3 1 <0> 0.0787 23 O3 -2.3610 -0.2325 0.4541 O.3 1 <0> -0.5628 24 O4 0.6045 -0.6113 -2.2879 O.3 1 <0> -0.5405 25 O5 2.1248 1.4317 -2.2921 O.3 1 <0> -0.5272 26 H5 4.9792 7.8773 0.9459 H 1 <0> 0.0815 27 H6 6.2332 6.8578 0.1999 H 1 <0> 0.0834 28 H7 5.1981 7.8851 -0.8206 H 1 <0> 0.1020 29 H8 6.2849 5.5720 1.3793 H 1 <0> 0.4160 30 H9 5.8432 3.9950 1.7542 H 1 <0> 0.4267 31 H10 -0.3094 3.4714 -1.6560 H 1 <0> 0.2176 32 H11 -1.5815 -0.1042 -1.4550 H 1 <0> 0.0692 33 H12 -1.2702 -1.6346 -0.6009 H 1 <0> 0.0640 34 H13 -3.2398 -0.5501 0.2054 H 1 <0> 0.3865 35 H14 -0.0270 -1.3422 -2.3319 H 1 <0> 0.3839 36 H15 2.4922 0.8370 -2.9603 H 1 <0> 0.3891 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 10 1 13 7 8 2 14 8 9 1 15 9 29 1 16 9 30 1 17 10 11 1 18 10 13 1 19 11 12 2 20 11 31 1 21 13 14 1 22 13 21 1 23 13 15 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC04803302 36 38 0 0 0 SMALL USER_CHARGES 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one @ATOM 1 C1 -1.4903 6.7700 0.0515 C.3 1 <0> 0.0577 2 N1 -0.7713 5.4936 0.0381 N.am 1 <0> -0.5527 3 C2 -1.4627 4.3324 0.0383 C.2 1 <0> 0.5925 4 O1 -2.6818 4.3312 0.0500 O.2 1 <0> -0.5038 5 C3 -0.7367 3.1184 0.0252 C.2 1 <0> -0.1443 6 C4 0.6617 3.1743 0.0126 C.2 1 <0> 0.3171 7 N2 1.2777 4.3622 0.0136 N.2 1 <0> -0.5824 8 C5 0.5917 5.4832 0.0259 C.2 1 <0> 0.6596 9 N3 1.2671 6.6777 0.0264 N.pl3 1 <0> -0.8165 10 N4 1.0933 1.8756 0.0017 N.pl3 1 <0> -0.4685 11 C6 -0.0126 1.0758 0.0077 C.2 1 <0> 0.2043 12 N5 -1.0871 1.8092 0.0163 N.2 1 <0> -0.4125 13 C7 2.4876 1.4261 -0.0136 C.3 1 <0> 0.3009 14 H1 3.0739 2.0337 -0.7029 H 1 <0> 0.1521 15 C8 3.0897 1.4926 1.4075 C.3 1 <0> 0.0892 16 H2 2.5492 2.2162 2.0178 H 1 <0> 0.0882 17 C9 2.8974 0.0641 1.9640 C.3 1 <0> 0.0463 18 H3 2.2619 0.0814 2.8493 H 1 <0> 0.0886 19 C10 2.2019 -0.6965 0.8132 C.3 1 <0> 0.0255 20 H4 1.1209 -0.6893 0.9525 H 1 <0> 0.0958 21 O2 2.5622 0.0314 -0.3810 O.3 1 <0> -0.3212 22 C11 2.7185 -2.1347 0.7366 C.3 1 <0> 0.0811 23 O3 1.9818 -2.8532 -0.2549 O.3 1 <0> -0.5641 24 O4 4.1616 -0.5303 2.2650 O.3 1 <0> -0.5388 25 O5 4.4777 1.8272 1.3481 O.3 1 <0> -0.5299 26 H5 -1.6591 7.0811 1.0824 H 1 <0> 0.0824 27 H6 -0.8980 7.5261 -0.4638 H 1 <0> 0.0846 28 H7 -2.4487 6.6524 -0.4541 H 1 <0> 0.1028 29 H8 0.7747 7.5134 0.0354 H 1 <0> 0.4169 30 H9 2.2371 6.6864 0.0178 H 1 <0> 0.4289 31 H10 0.0021 -0.0041 0.0015 H 1 <0> 0.2220 32 H11 3.7753 -2.1274 0.4699 H 1 <0> 0.0703 33 H12 2.5915 -2.6184 1.7051 H 1 <0> 0.0634 34 H13 2.2564 -3.7746 -0.3580 H 1 <0> 0.3874 35 H14 4.0998 -1.4285 2.6179 H 1 <0> 0.3836 36 H15 4.9063 1.8825 2.2131 H 1 <0> 0.3932 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 10 1 13 7 8 2 14 8 9 1 15 9 29 1 16 9 30 1 17 10 11 1 18 10 13 1 19 11 12 2 20 11 31 1 21 13 14 1 22 13 21 1 23 13 15 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC00154477 25 25 0 0 0 SMALL USER_CHARGES 2-benzyloxycarbonylaminoacetic acid @ATOM 1 C1 -0.0559 4.2672 0.0251 C.ar 1 <0> -0.1128 2 C2 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1249 3 C3 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0937 4 C4 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.0938 5 C5 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.0938 6 C6 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1248 7 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1278 8 O1 0.0217 -0.4954 1.3682 O.3 1 <0> -0.3679 9 C8 0.0415 -1.8309 1.5373 C.2 1 <0> 0.6406 10 O2 0.0423 -2.5659 0.5696 O.2 1 <0> -0.5872 11 N1 0.0604 -2.3527 2.7798 N.am 1 <0> -0.6831 12 C9 0.0819 -3.8060 2.9638 C.3 1 <0> 0.0928 13 C10 0.1002 -4.1257 4.4363 C.2 1 <0> 0.4608 14 O3 0.0957 -3.2314 5.2488 O.co2 1 <0> -0.6318 15 H1 -0.0705 5.3471 0.0311 H 1 <0> 0.1223 16 H2 2.0784 4.1450 0.0041 H 1 <0> 0.1241 17 H3 2.1118 1.6830 -0.0091 H 1 <0> 0.1254 18 H4 -2.1527 1.6249 0.0211 H 1 <0> 0.1254 19 H5 -2.1860 4.0870 0.0437 H 1 <0> 0.1242 20 H6 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0779 21 H7 0.8920 -0.3525 -0.5222 H 1 <0> 0.0779 22 H8 0.0597 -1.7660 3.5523 H 1 <0> 0.4144 23 H9 -0.8066 -4.2431 2.5081 H 1 <0> 0.0767 24 H10 0.9731 -4.2188 2.4912 H 1 <0> 0.0767 25 O4 0.1215 -5.4040 4.8454 O.co2 1 <0> -0.7531 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 1 14 7 20 1 15 7 21 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 22 1 21 12 13 1 22 12 23 1 23 12 24 1 24 13 14 2 25 13 25 1 @MOLECULE ZINC04096286 44 44 0 0 0 SMALL USER_CHARGES 6-(3-acetoxy-1,2-dihydroxy-propyl)-5-acetylamino-2,4-dihydroxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 4.8664 5.1199 -0.6632 C.3 1 <0> -0.1705 2 C2 4.7763 3.6157 -0.6722 C.2 1 <0> 0.5113 3 O1 5.6752 2.9515 -0.2014 O.2 1 <0> -0.5206 4 N1 3.6966 3.0084 -1.2033 N.am 1 <0> -0.7218 5 C3 3.6090 1.5461 -1.2120 C.3 1 <0> 0.1330 6 H1 4.0730 1.1471 -0.3100 H 1 <0> 0.1073 7 C4 4.3326 0.9970 -2.4455 C.3 1 <0> 0.0971 8 H2 3.9026 1.4342 -3.3466 H 1 <0> 0.0606 9 C5 4.1675 -0.5253 -2.4854 C.3 1 <0> -0.1444 10 C6 2.6757 -0.8692 -2.4859 C.3 1 <0> 0.2512 11 O2 2.0573 -0.3032 -1.3286 O.3 1 <0> -0.3602 12 C7 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0580 13 H3 1.6651 1.5550 -2.1427 H 1 <0> 0.0803 14 C8 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1007 15 H4 1.4079 2.7053 0.0031 H 1 <0> 0.1073 16 C9 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0803 17 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1298 18 C10 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0392 19 O3 -2.0504 0.9819 1.3374 O.3 1 <0> -0.3444 20 C11 -2.8139 1.3143 2.3901 C.2 1 <0> 0.4578 21 O4 -2.3920 2.0790 3.2250 O.2 1 <0> -0.5205 22 C12 -4.1975 0.7336 2.5308 C.3 1 <0> -0.1469 23 O5 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5375 24 O6 2.1138 1.1420 1.1549 O.3 1 <0> -0.5493 25 C13 2.5050 -2.3663 -2.4654 C.2 1 <0> 0.4623 26 O7 1.8381 -2.8866 -1.6027 O.co2 1 <0> -0.6077 27 O8 2.0639 -0.3359 -3.6621 O.3 1 <0> -0.5622 28 O9 5.7213 1.3254 -2.3706 O.3 1 <0> -0.5482 29 H6 4.4245 5.5049 0.2559 H 1 <0> 0.0889 30 H7 5.9125 5.4215 -0.7175 H 1 <0> 0.0897 31 H8 4.3275 5.5213 -1.5214 H 1 <0> 0.0750 32 H9 2.9776 3.5397 -1.5798 H 1 <0> 0.3926 33 H10 4.6426 -0.9663 -1.6091 H 1 <0> 0.0863 34 H11 4.6325 -0.9195 -3.3890 H 1 <0> 0.0924 35 H12 -0.1536 1.2938 2.1476 H 1 <0> 0.0889 36 H13 -0.8222 2.6646 1.2299 H 1 <0> 0.0702 37 H14 -4.4007 0.0712 1.6893 H 1 <0> 0.0930 38 H15 -4.2619 0.1694 3.4612 H 1 <0> 0.1041 39 H16 -4.9305 1.5402 2.5435 H 1 <0> 0.1029 40 H17 -0.7557 2.5229 -1.2101 H 1 <0> 0.3673 41 H18 2.1657 0.1783 1.2153 H 1 <0> 0.3916 42 H19 1.1161 -0.5156 -3.7285 H 1 <0> 0.3796 43 H20 6.2428 1.0021 -3.1180 H 1 <0> 0.3714 44 O10 3.0940 -3.1219 -3.4056 O.co2 1 <0> -0.7362 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 32 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 28 1 15 9 10 1 16 9 33 1 17 9 34 1 18 10 11 1 19 10 25 1 20 10 27 1 21 11 12 1 22 12 13 1 23 12 14 1 24 14 15 1 25 14 16 1 26 14 24 1 27 16 17 1 28 16 18 1 29 16 23 1 30 18 19 1 31 18 35 1 32 18 36 1 33 19 20 1 34 20 21 2 35 20 22 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 24 41 1 41 25 26 2 42 25 44 1 43 27 42 1 44 28 43 1 @MOLECULE ZINC04096288 18 17 0 0 0 SMALL USER_CHARGES 2-carboxyethyl-dimethyl-sulfonium @ATOM 1 C1 -5.3042 0.4935 0.0299 C.3 1 <0> -0.3157 2 S1 -4.0619 1.8154 0.0312 S.3 1 <0> 0.2479 3 C2 -4.1628 2.5107 1.7036 C.3 1 <0> -0.3047 4 C3 -2.4788 0.9298 0.0189 C.3 1 <0> -0.2180 5 C4 -1.3295 1.9397 0.0189 C.3 1 <0> -0.1443 6 C5 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4592 7 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6401 8 H1 -5.1744 -0.1280 0.9159 H 1 <0> 0.0640 9 H2 -6.3019 0.9325 0.0370 H 1 <0> 0.0648 10 H3 -5.1828 -0.1183 -0.8640 H 1 <0> 0.0689 11 H4 -3.3175 3.1782 1.8711 H 1 <0> 0.0744 12 H5 -5.0931 3.0688 1.8095 H 1 <0> 0.0666 13 H6 -4.1384 1.7030 2.4350 H 1 <0> 0.0658 14 H7 -2.4168 0.3088 -0.8748 H 1 <0> 0.0813 15 H8 -2.4084 0.2992 0.9051 H 1 <0> 0.0783 16 H9 -1.3915 2.5607 0.9126 H 1 <0> 0.0625 17 H10 -1.4000 2.5704 -0.8673 H 1 <0> 0.0661 18 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7771 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 3 11 1 8 3 12 1 9 3 13 1 10 4 5 1 11 4 14 1 12 4 15 1 13 5 6 1 14 5 16 1 15 5 17 1 16 6 7 2 17 6 18 1 @MOLECULE ZINC01532682 16 15 0 0 0 SMALL USER_CHARGES 4-aminobutanal @ATOM 1 C1 -0.7931 3.0563 -1.0777 C.3 1 <0> -0.1484 2 C2 -1.6095 3.6001 -2.2519 C.3 1 <0> -0.1814 3 C3 -1.6072 5.1065 -2.2105 C.2 1 <0> 0.3365 4 O1 -1.2401 5.7364 -3.1732 O.2 1 <0> -0.4390 5 C4 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0039 6 H1 -1.2348 3.3947 -0.1405 H 1 <0> 0.0975 7 H2 0.2319 3.4201 -1.1486 H 1 <0> 0.0922 8 H3 -1.2042 3.2897 -3.1118 H 1 <0> 0.0855 9 H4 -2.6346 3.2362 -2.1811 H 1 <0> 0.1099 10 H5 -1.9338 5.6227 -1.3199 H 1 <0> 0.1053 11 H6 -0.3538 1.1885 -2.0571 H 1 <0> 0.1366 12 H7 -1.8205 1.1631 -1.0490 H 1 <0> 0.1353 13 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4424 14 H9 0.9253 1.3792 0.0006 H 1 <0> 0.4383 15 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6472 16 H10 -0.4761 1.3157 0.8986 H 1 <0> 0.4405 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 2 9 3 10 1 10 5 11 1 11 5 12 1 12 5 15 1 13 13 15 1 14 14 15 1 15 15 16 1 @MOLECULE ZINC00901903 22 23 0 0 0 SMALL USER_CHARGES naphthalene-1,3,6,8-tetrol @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1518 2 C2 -1.2368 1.7658 0.0175 C.ar 1 <0> 0.0067 3 C3 -2.4597 1.0735 0.0317 C.ar 1 <0> -0.1518 4 C4 -3.6413 1.7795 0.0474 C.ar 1 <0> 0.1392 5 C5 -3.6386 3.1762 0.0550 C.ar 1 <0> -0.1784 6 C6 -2.4651 3.8747 0.0472 C.ar 1 <0> 0.1551 7 C7 -1.2380 3.1824 0.0311 C.ar 1 <0> -0.1224 8 C8 -0.0122 3.8770 0.0231 C.ar 1 <0> 0.1551 9 C9 1.1626 3.1808 0.0081 C.ar 1 <0> -0.1784 10 C10 1.1678 1.7841 0.0005 C.ar 1 <0> 0.1392 11 O1 2.3513 1.1169 -0.0140 O.3 1 <0> -0.4951 12 O2 0.0011 5.2348 0.0298 O.3 1 <0> -0.4771 13 O3 -2.4809 5.2324 0.0543 O.3 1 <0> -0.4771 14 O4 -4.8237 1.1100 0.0550 O.3 1 <0> -0.4951 15 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1408 16 H2 -2.4724 -0.0064 0.0255 H 1 <0> 0.1408 17 H3 -4.5769 3.7109 0.0670 H 1 <0> 0.1397 18 H4 2.0999 3.7172 0.0016 H 1 <0> 0.1397 19 H5 2.6857 0.9282 -0.9015 H 1 <0> 0.3957 20 H6 -0.0037 5.6325 -0.8515 H 1 <0> 0.3899 21 H7 -2.4944 5.6302 -0.8269 H 1 <0> 0.3899 22 H8 -5.1744 0.9211 -0.8261 H 1 <0> 0.3957 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 13 1 14 7 8 ar 15 8 9 ar 16 8 12 1 17 9 10 ar 18 9 18 1 19 10 11 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE ZINC08220175 98 99 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0626 1.2826 -0.4056 C.3 1 <0> -0.1231 2 C2 -1.2153 1.3243 -1.6512 C.2 1 <0> -0.1039 3 C3 -1.7146 1.9110 -2.7262 C.2 1 <0> -0.0965 4 C4 -0.9769 2.0308 -4.0280 C.3 1 <0> -0.0159 5 C5 0.1913 1.0434 -4.0640 C.3 1 <0> -0.1019 6 C6 0.9998 1.1975 -2.7700 C.3 1 <0> 0.1028 7 H1 1.2502 2.2474 -2.6176 H 1 <0> 0.0604 8 C7 0.1501 0.7029 -1.5999 C.3 1 <0> -0.1143 9 O1 2.1994 0.4260 -2.8588 O.3 1 <0> -0.5660 10 C8 -1.9334 1.7272 -5.1829 C.3 1 <0> -0.1369 11 C9 -0.4412 3.4561 -4.1780 C.3 1 <0> -0.1413 12 C10 -3.0202 2.4569 -2.6447 C.2 1 <0> -0.0967 13 C11 -4.0713 1.6592 -2.3186 C.2 1 <0> -0.1169 14 C12 -5.3566 2.2114 -2.1813 C.2 1 <0> -0.0772 15 C13 -6.4124 1.4102 -1.8538 C.2 1 <0> -0.1266 16 C14 -7.6938 1.9607 -1.7169 C.2 1 <0> -0.1164 17 C15 -8.7590 1.1523 -1.3865 C.2 1 <0> -0.1158 18 C16 -10.0387 1.7021 -1.2498 C.2 1 <0> -0.0832 19 C17 -11.1048 0.8930 -0.9191 C.2 1 <0> -0.1231 20 C18 -12.3838 1.4425 -0.7825 C.2 1 <0> -0.1181 21 C19 -13.4502 0.6332 -0.4517 C.2 1 <0> -0.1184 22 C20 -14.7293 1.1827 -0.3151 C.2 1 <0> -0.1228 23 C21 -15.7953 0.3736 0.0157 C.2 1 <0> -0.0835 24 C22 -17.0751 0.9233 0.1523 C.2 1 <0> -0.1154 25 C23 -18.1402 0.1150 0.4828 C.2 1 <0> -0.1168 26 C24 -19.4217 0.6655 0.6196 C.2 1 <0> -0.1256 27 C25 -20.4774 -0.1357 0.9472 C.2 1 <0> -0.0780 28 C26 -21.7627 0.4164 1.0844 C.2 1 <0> -0.1159 29 C27 -22.8138 -0.3813 1.4105 C.2 1 <0> -0.0975 30 C28 -24.1161 0.1690 1.5132 C.2 1 <0> -0.0947 31 C29 -24.3074 1.1653 2.3617 C.2 1 <0> -0.1063 32 C30 -25.6305 1.8449 2.5635 C.3 1 <0> -0.1144 33 C31 -26.7592 0.9765 2.0043 C.3 1 <0> 0.1032 34 H2 -26.8846 0.0921 2.6290 H 1 <0> 0.0609 35 C32 -26.3866 0.5515 0.5787 C.3 1 <0> -0.1021 36 C33 -25.1990 -0.4079 0.6484 C.3 1 <0> -0.0155 37 C34 -24.6510 -0.6444 -0.7604 C.3 1 <0> -0.1367 38 C35 -25.6638 -1.7405 1.2392 C.3 1 <0> -0.1416 39 O2 -27.9759 1.7257 1.9833 O.3 1 <0> -0.5663 40 C36 -23.1308 1.6450 3.1720 C.3 1 <0> -0.1222 41 C37 -20.2648 -1.6122 1.1615 C.3 1 <0> -0.1277 42 C38 -15.5827 -1.1029 0.2301 C.3 1 <0> -0.1267 43 C39 -10.2514 3.1785 -1.4642 C.3 1 <0> -0.1267 44 C40 -5.5693 3.6879 -2.3957 C.3 1 <0> -0.1277 45 H3 -1.4837 0.8562 0.4136 H 1 <0> 0.0573 46 H4 -2.3729 2.2941 -0.1433 H 1 <0> 0.0674 47 H5 -2.9442 0.6675 -0.5863 H 1 <0> 0.0718 48 H6 -0.1917 0.0256 -4.1373 H 1 <0> 0.0714 49 H7 0.8280 1.2607 -4.9216 H 1 <0> 0.0755 50 H8 0.6341 0.9708 -0.6607 H 1 <0> 0.0747 51 H9 0.0561 -0.3814 -1.6592 H 1 <0> 0.0842 52 H10 2.7596 0.4780 -2.0723 H 1 <0> 0.3785 53 H11 -2.7069 2.4940 -5.2251 H 1 <0> 0.0597 54 H12 -1.3789 1.7184 -6.1212 H 1 <0> 0.0584 55 H13 -2.3959 0.7529 -5.0250 H 1 <0> 0.0564 56 H14 0.2363 3.6783 -3.3536 H 1 <0> 0.0565 57 H15 0.0949 3.5451 -5.1229 H 1 <0> 0.0602 58 H16 -1.2731 4.1602 -4.1646 H 1 <0> 0.0578 59 H17 -3.1798 3.5068 -2.8416 H 1 <0> 0.1204 60 H18 -3.9189 0.6012 -2.1649 H 1 <0> 0.1158 61 H19 -6.2600 0.3521 -1.7001 H 1 <0> 0.1139 62 H20 -7.8462 3.0188 -1.8706 H 1 <0> 0.1223 63 H21 -8.6066 0.0942 -1.2328 H 1 <0> 0.1155 64 H22 -10.9524 -0.1651 -0.7654 H 1 <0> 0.1151 65 H23 -12.5362 2.5006 -0.9361 H 1 <0> 0.1174 66 H24 -13.2978 -0.4249 -0.2980 H 1 <0> 0.1175 67 H25 -14.8817 2.2408 -0.4687 H 1 <0> 0.1151 68 H26 -17.2275 1.9814 -0.0013 H 1 <0> 0.1155 69 H27 -17.9878 -0.9431 0.6364 H 1 <0> 0.1223 70 H28 -19.5741 1.7236 0.4660 H 1 <0> 0.1140 71 H29 -21.9151 1.4745 0.9308 H 1 <0> 0.1158 72 H30 -22.6568 -1.4344 1.5914 H 1 <0> 0.1203 73 H31 -25.7941 2.0083 3.6287 H 1 <0> 0.0742 74 H32 -25.6253 2.8060 2.0492 H 1 <0> 0.0841 75 H33 -27.2355 0.0517 0.1120 H 1 <0> 0.0757 76 H34 -26.1093 1.4296 -0.0045 H 1 <0> 0.0710 77 H35 -23.8785 -1.4125 -0.7255 H 1 <0> 0.0597 78 H36 -25.4593 -0.9714 -1.4144 H 1 <0> 0.0585 79 H37 -24.2249 0.2823 -1.1448 H 1 <0> 0.0566 80 H38 -26.0495 -1.5770 2.2455 H 1 <0> 0.0566 81 H39 -26.4503 -2.1611 0.6125 H 1 <0> 0.0603 82 H40 -24.8229 -2.4328 1.2804 H 1 <0> 0.0576 83 H41 -28.2614 2.0367 2.8532 H 1 <0> 0.3786 84 H42 -22.5592 2.3678 2.5898 H 1 <0> 0.0674 85 H43 -23.4881 2.1169 4.0873 H 1 <0> 0.0577 86 H44 -22.4940 0.7973 3.4249 H 1 <0> 0.0701 87 H45 -20.0337 -1.7974 2.2105 H 1 <0> 0.0712 88 H46 -21.1706 -2.1532 0.8880 H 1 <0> 0.0678 89 H47 -19.4362 -1.9538 0.5411 H 1 <0> 0.0686 90 H48 -15.3516 -1.2881 1.2790 H 1 <0> 0.0713 91 H49 -16.4885 -1.6439 -0.0435 H 1 <0> 0.0671 92 H50 -14.7541 -1.4445 -0.3904 H 1 <0> 0.0692 93 H51 -10.4825 3.3638 -2.5132 H 1 <0> 0.0714 94 H52 -11.0799 3.5202 -0.8438 H 1 <0> 0.0691 95 H53 -9.3455 3.7196 -1.1907 H 1 <0> 0.0671 96 H54 -5.8004 3.8731 -3.4447 H 1 <0> 0.0715 97 H55 -6.3978 4.0295 -1.7753 H 1 <0> 0.0686 98 H56 -4.6634 4.2289 -2.1222 H 1 <0> 0.0676 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 48 1 14 5 49 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 50 1 19 8 51 1 20 9 52 1 21 10 53 1 22 10 54 1 23 10 55 1 24 11 56 1 25 11 57 1 26 11 58 1 27 12 13 2 28 12 59 1 29 13 14 1 30 13 60 1 31 14 15 2 32 14 44 1 33 15 16 1 34 15 61 1 35 16 17 2 36 16 62 1 37 17 18 1 38 17 63 1 39 18 19 2 40 18 43 1 41 19 20 1 42 19 64 1 43 20 21 2 44 20 65 1 45 21 22 1 46 21 66 1 47 22 23 2 48 22 67 1 49 23 24 1 50 23 42 1 51 24 25 2 52 24 68 1 53 25 26 1 54 25 69 1 55 26 27 2 56 26 70 1 57 27 28 1 58 27 41 1 59 28 29 2 60 28 71 1 61 29 30 1 62 29 72 1 63 30 36 1 64 30 31 2 65 31 32 1 66 31 40 1 67 32 33 1 68 32 73 1 69 32 74 1 70 33 34 1 71 33 35 1 72 33 39 1 73 35 36 1 74 35 75 1 75 35 76 1 76 36 37 1 77 36 38 1 78 37 77 1 79 37 78 1 80 37 79 1 81 38 80 1 82 38 81 1 83 38 82 1 84 39 83 1 85 40 84 1 86 40 85 1 87 40 86 1 88 41 87 1 89 41 88 1 90 41 89 1 91 42 90 1 92 42 91 1 93 42 92 1 94 43 93 1 95 43 94 1 96 43 95 1 97 44 96 1 98 44 97 1 99 44 98 1 @MOLECULE ZINC00901908 19 19 0 0 0 SMALL USER_CHARGES 2-(3,4-dihydroxyphenyl)acetaldehyde @ATOM 1 C1 -2.0831 2.0051 -2.3591 C.ar 1 <0> -0.1034 2 C2 -2.8492 1.5836 -3.4304 C.ar 1 <0> -0.1264 3 C3 -3.7141 0.5114 -3.2840 C.ar 1 <0> 0.0832 4 C4 -3.8054 -0.1429 -2.0588 C.ar 1 <0> 0.0838 5 C5 -3.0309 0.2809 -0.9913 C.ar 1 <0> -0.1236 6 C6 -2.1695 1.3518 -1.1442 C.ar 1 <0> -0.0804 7 C7 -1.3278 1.8115 0.0182 C.3 1 <0> -0.1402 8 C8 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3493 9 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4550 10 O2 -4.6526 -1.1962 -1.9103 O.3 1 <0> -0.4867 11 O3 -4.4720 0.0988 -4.3350 O.3 1 <0> -0.4876 12 H1 -1.4124 2.8439 -2.4733 H 1 <0> 0.1331 13 H2 -2.7765 2.0930 -4.3799 H 1 <0> 0.1370 14 H3 -3.1001 -0.2249 -0.0396 H 1 <0> 0.1380 15 H4 -1.8092 1.6219 0.8739 H 1 <0> 0.0999 16 H5 -1.1455 2.8828 -0.0664 H 1 <0> 0.0993 17 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1007 18 H7 -5.5411 -0.9484 -1.6198 H 1 <0> 0.3895 19 H8 -5.3347 0.5320 -4.3919 H 1 <0> 0.3896 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 8 1 14 7 15 1 15 7 16 1 16 8 9 2 17 8 17 1 18 10 18 1 19 11 19 1 @MOLECULE ZINC01529835 21 21 0 0 0 SMALL USER_CHARGES 3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid @ATOM 1 C1 -2.9889 0.5002 -1.1789 C.ar 1 <0> -0.1021 2 C2 -4.0240 -0.4169 -1.1843 C.ar 1 <0> -0.1274 3 C3 -4.5420 -0.8836 0.0126 C.ar 1 <0> 0.0675 4 C4 -4.0146 -0.4318 1.2190 C.ar 1 <0> 0.0809 5 C5 -2.9741 0.4826 1.2173 C.ar 1 <0> -0.1212 6 C6 -2.4615 0.9445 0.0189 C.ar 1 <0> -0.0533 7 C7 -1.3295 1.9393 0.0189 C.3 1 <0> -0.1212 8 C8 -0.0143 1.2036 0.0087 C.2 1 <0> 0.3228 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4350 10 C9 1.2663 1.9664 0.0005 C.2 1 <0> 0.4305 11 O2 1.2499 3.1790 0.0072 O.co2 1 <0> -0.6098 12 O3 -4.5195 -0.8873 2.3967 O.3 1 <0> -0.4877 13 O4 -5.5633 -1.7816 0.0091 O.3 1 <0> -0.4888 14 H1 -2.5888 0.8666 -2.1127 H 1 <0> 0.1302 15 H2 -4.4313 -0.7659 -2.1217 H 1 <0> 0.1316 16 H3 -2.5634 0.8351 2.1519 H 1 <0> 0.1322 17 H4 -1.3864 2.5090 0.8388 H 1 <0> 0.0969 18 H5 -1.3999 2.5699 -0.8673 H 1 <0> 0.1089 19 H6 -5.2487 -0.3555 2.7440 H 1 <0> 0.3821 20 H7 -6.4420 -1.3779 0.0147 H 1 <0> 0.3807 21 O5 2.4409 1.3094 -0.0142 O.co2 1 <0> -0.7179 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 9 2 17 8 10 1 18 10 11 2 19 10 21 1 20 12 19 1 21 13 20 1 @MOLECULE ZINC16889962 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3295 0.0094 C.2 1 <0> 0.2313 2 N1 -1.2556 1.7403 0.0177 N.2 1 <0> -0.3285 3 H1 -2.5422 -2.0378 0.0023 H 1 <0> 0.4129 4 N2 -2.0676 0.5947 0.0155 N.pl3 1 <0> -0.5169 5 H2 -3.0373 0.5693 0.0198 H 1 <0> 0.4367 6 C2 -1.2306 -0.4643 0.0056 C.2 1 <0> 0.5331 7 N3 -1.6026 -1.7966 -0.0005 N.pl3 1 <0> -0.8257 8 N4 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5878 9 H3 0.8552 1.9677 0.0045 H 1 <0> 0.2193 10 H4 -0.9240 -2.4896 -0.0076 H 1 <0> 0.4256 @BOND 1 1 8 1 2 1 9 1 3 1 2 2 4 2 4 1 5 3 7 1 6 4 6 1 7 4 5 1 8 6 7 1 9 6 8 2 10 7 10 1 @MOLECULE ZINC40164411 102 101 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.4666 1.5111 2.8539 C.3 1 <0> -0.1188 2 C2 5.4239 0.0259 2.6017 C.2 1 <0> -0.1327 3 C3 5.1013 -0.7941 3.5710 C.2 1 <0> -0.1693 4 C4 4.6389 -0.2480 4.8974 C.3 1 <0> -0.0855 5 C5 3.2867 -0.8654 5.2596 C.3 1 <0> -0.0767 6 C6 2.8243 -0.3194 6.5859 C.2 1 <0> -0.1271 7 C7 2.0128 0.7083 6.6242 C.2 1 <0> -0.1628 8 C8 1.6660 1.3458 7.9449 C.3 1 <0> -0.0867 9 C9 1.9467 2.8482 7.8754 C.3 1 <0> -0.0759 10 C10 1.5998 3.4857 9.1962 C.2 1 <0> -0.1261 11 C11 2.5311 3.6707 10.0988 C.2 1 <0> -0.1633 12 C12 2.1599 4.1600 11.4750 C.3 1 <0> -0.0874 13 C13 2.7351 3.2092 12.5266 C.3 1 <0> -0.0778 14 C14 2.3639 3.6985 13.9028 C.2 1 <0> -0.1067 15 C15 1.2823 3.2109 14.5156 C.2 1 <0> -0.1445 16 C16 0.9223 3.6855 15.8504 C.2 1 <0> -0.1136 17 C17 -0.1763 3.1903 16.4728 C.2 1 <0> -0.1265 18 C18 -0.9708 2.2181 15.8325 C.2 1 <0> -0.1238 19 C19 -2.0721 1.7216 16.4564 C.2 1 <0> -0.0864 20 C20 -2.4433 2.2110 17.8326 C.3 1 <0> -0.1260 21 C21 -2.8667 0.7494 15.8161 C.2 1 <0> -0.1200 22 C22 -3.9653 0.2542 16.4385 C.2 1 <0> -0.1136 23 C23 -4.7892 -0.7540 15.7745 C.2 1 <0> -0.1435 24 C24 -5.8709 -1.2416 16.3873 C.2 1 <0> -0.1051 25 C25 -6.2420 -0.7523 17.7635 C.3 1 <0> -0.1252 26 C26 -6.7204 -2.2812 15.7027 C.3 1 <0> -0.0801 27 C27 -6.2841 -3.6757 16.1562 C.3 1 <0> -0.0886 28 C28 -7.1337 -4.7153 15.4716 C.2 1 <0> -0.1644 29 C29 -6.5689 -5.6495 14.7475 C.2 1 <0> -0.1249 30 C30 -5.0850 -5.6075 14.4876 C.3 1 <0> -0.1215 31 C31 -7.4029 -6.7662 14.1745 C.3 1 <0> -0.0778 32 C32 -7.8121 -6.4141 12.7428 C.3 1 <0> -0.0877 33 C33 -8.6462 -7.5308 12.1698 C.2 1 <0> -0.1688 34 C34 -9.8356 -7.2767 11.6832 C.2 1 <0> -0.1329 35 C35 -10.3699 -5.8676 11.6966 C.3 1 <0> -0.1188 36 C36 -10.6697 -8.3933 11.1102 C.3 1 <0> -0.1187 37 C37 3.2135 4.7380 14.5875 C.3 1 <0> -0.1246 38 C38 0.1817 3.9102 9.4786 C.3 1 <0> -0.1202 39 C39 3.2954 -0.9556 7.8682 C.3 1 <0> -0.1200 40 C40 5.7522 -0.5159 1.2343 C.3 1 <0> -0.1187 41 H1 6.1276 1.7178 3.6956 H 1 <0> 0.0649 42 H2 5.8400 2.0199 1.9652 H 1 <0> 0.0598 43 H3 4.4632 1.8697 3.0833 H 1 <0> 0.0661 44 H4 5.1667 -1.8614 3.4197 H 1 <0> 0.1077 45 H5 5.3696 -0.4964 5.6671 H 1 <0> 0.0685 46 H6 4.5372 0.8350 4.8288 H 1 <0> 0.0712 47 H7 2.5560 -0.6171 4.4898 H 1 <0> 0.0667 48 H8 3.3884 -1.9485 5.3281 H 1 <0> 0.0672 49 H9 1.5924 1.0988 5.7092 H 1 <0> 0.1071 50 H10 0.6100 1.1831 8.1607 H 1 <0> 0.0681 51 H11 2.2711 0.8992 8.7339 H 1 <0> 0.0725 52 H12 3.0027 3.0109 7.6596 H 1 <0> 0.0667 53 H13 1.3416 3.2948 7.0864 H 1 <0> 0.0669 54 H14 3.5647 3.4726 9.8567 H 1 <0> 0.1076 55 H15 2.5672 5.1595 11.6273 H 1 <0> 0.0691 56 H16 1.0744 4.1918 11.5688 H 1 <0> 0.0728 57 H17 2.3278 2.2097 12.3743 H 1 <0> 0.0690 58 H18 3.8206 3.1774 12.4328 H 1 <0> 0.0710 59 H19 0.6734 2.4659 14.0250 H 1 <0> 0.1151 60 H20 1.5311 4.4305 16.3411 H 1 <0> 0.1187 61 H21 -0.4423 3.5410 17.4591 H 1 <0> 0.1182 62 H22 -0.7049 1.8674 14.8463 H 1 <0> 0.1162 63 H23 -3.1052 3.0726 17.7456 H 1 <0> 0.0700 64 H24 -2.9524 1.4151 18.3762 H 1 <0> 0.0654 65 H25 -1.5407 2.4992 18.3714 H 1 <0> 0.0691 66 H26 -2.6007 0.3987 14.8299 H 1 <0> 0.1130 67 H27 -4.2312 0.6049 17.4248 H 1 <0> 0.1216 68 H28 -4.5232 -1.1047 14.7883 H 1 <0> 0.1123 69 H29 -6.9040 0.1093 17.6765 H 1 <0> 0.0701 70 H30 -6.7512 -1.5482 18.3071 H 1 <0> 0.0647 71 H31 -5.3394 -0.4641 18.3023 H 1 <0> 0.0669 72 H32 -7.7670 -2.1249 15.9643 H 1 <0> 0.0714 73 H33 -6.5992 -2.1958 14.6229 H 1 <0> 0.0694 74 H34 -5.2376 -3.8320 15.8946 H 1 <0> 0.0742 75 H35 -6.4054 -3.7611 17.2361 H 1 <0> 0.0718 76 H36 -8.2081 -4.6901 15.5779 H 1 <0> 0.1076 77 H37 -4.5565 -6.0644 15.3243 H 1 <0> 0.0656 78 H38 -4.8607 -6.1564 13.5729 H 1 <0> 0.0612 79 H39 -4.7646 -4.5715 14.3775 H 1 <0> 0.0668 80 H40 -6.8217 -7.6883 14.1699 H 1 <0> 0.0694 81 H41 -8.2959 -6.9025 14.7844 H 1 <0> 0.0672 82 H42 -8.3933 -5.4920 12.7474 H 1 <0> 0.0714 83 H43 -6.9191 -6.2778 12.1328 H 1 <0> 0.0698 84 H44 -8.2633 -8.5406 12.1602 H 1 <0> 0.1076 85 H45 -9.7065 -5.2220 11.1210 H 1 <0> 0.0655 86 H46 -11.3658 -5.8524 11.2538 H 1 <0> 0.0595 87 H47 -10.4238 -5.5092 12.7245 H 1 <0> 0.0656 88 H48 -11.2849 -8.8283 11.8978 H 1 <0> 0.0662 89 H49 -11.3124 -7.9995 10.3228 H 1 <0> 0.0623 90 H50 -10.0151 -9.1598 10.6954 H 1 <0> 0.0615 91 H51 2.8458 5.7323 14.3337 H 1 <0> 0.0694 92 H52 3.1618 4.5961 15.6669 H 1 <0> 0.0678 93 H53 4.2473 4.6376 14.2569 H 1 <0> 0.0636 94 H54 -0.3330 3.1186 10.0231 H 1 <0> 0.0649 95 H55 0.1876 4.8198 10.0792 H 1 <0> 0.0655 96 H56 -0.3351 4.0994 8.5378 H 1 <0> 0.0613 97 H57 4.1798 -0.4314 8.2304 H 1 <0> 0.0649 98 H58 2.5049 -0.8941 8.6161 H 1 <0> 0.0656 99 H59 3.5423 -2.0014 7.6856 H 1 <0> 0.0612 100 H60 6.8211 -0.7203 1.1716 H 1 <0> 0.0652 101 H61 5.1955 -1.4376 1.0654 H 1 <0> 0.0617 102 H62 5.4777 0.2184 0.4770 H 1 <0> 0.0633 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 2 6 2 40 1 7 3 4 1 8 3 44 1 9 4 5 1 10 4 45 1 11 4 46 1 12 5 6 1 13 5 47 1 14 5 48 1 15 6 7 2 16 6 39 1 17 7 8 1 18 7 49 1 19 8 9 1 20 8 50 1 21 8 51 1 22 9 10 1 23 9 52 1 24 9 53 1 25 10 11 2 26 10 38 1 27 11 12 1 28 11 54 1 29 12 13 1 30 12 55 1 31 12 56 1 32 13 14 1 33 13 57 1 34 13 58 1 35 14 15 2 36 14 37 1 37 15 16 1 38 15 59 1 39 16 17 2 40 16 60 1 41 17 18 1 42 17 61 1 43 18 19 2 44 18 62 1 45 19 20 1 46 19 21 1 47 20 63 1 48 20 64 1 49 20 65 1 50 21 22 2 51 21 66 1 52 22 23 1 53 22 67 1 54 23 24 2 55 23 68 1 56 24 25 1 57 24 26 1 58 25 69 1 59 25 70 1 60 25 71 1 61 26 27 1 62 26 72 1 63 26 73 1 64 27 28 1 65 27 74 1 66 27 75 1 67 28 29 2 68 28 76 1 69 29 30 1 70 29 31 1 71 30 77 1 72 30 78 1 73 30 79 1 74 31 32 1 75 31 80 1 76 31 81 1 77 32 33 1 78 32 82 1 79 32 83 1 80 33 34 2 81 33 84 1 82 34 35 1 83 34 36 1 84 35 85 1 85 35 86 1 86 35 87 1 87 36 88 1 88 36 89 1 89 36 90 1 90 37 91 1 91 37 92 1 92 37 93 1 93 38 94 1 94 38 95 1 95 38 96 1 96 39 97 1 97 39 98 1 98 39 99 1 99 40 100 1 100 40 101 1 101 40 102 1 @MOLECULE ZINC04096297 35 35 0 0 0 SMALL USER_CHARGES 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 1.2954 -2.2648 -2.6673 C.3 1 <0> 0.0885 2 C2 0.6554 -1.8888 -1.3294 C.3 1 <0> 0.1108 3 H1 1.2667 -2.2737 -0.5132 H 1 <0> 0.0843 4 C3 -0.7478 -2.4953 -1.2463 C.3 1 <0> 0.0874 5 H2 -0.6773 -3.5825 -1.2795 H 1 <0> 0.0856 6 C4 -1.4045 -2.0648 0.0689 C.3 1 <0> 0.0852 7 H3 -0.8323 -2.4596 0.9085 H 1 <0> 0.0743 8 C5 -1.4274 -0.5348 0.1386 C.3 1 <0> 0.0615 9 H4 -2.0410 -0.1415 -0.6719 H 1 <0> 0.0899 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2288 11 H5 0.6047 -0.3640 0.8359 H 1 <0> 0.0610 12 O1 0.5649 -0.4663 -1.2275 O.3 1 <0> -0.3757 13 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3528 14 C7 1.2801 2.0237 0.0007 C.3 1 <0> 0.0342 15 C8 1.1386 3.5471 0.0102 C.3 1 <0> 0.1105 16 H6 0.5262 3.8498 0.8596 H 1 <0> 0.1126 17 C9 2.5234 4.1872 0.1262 C.3 1 <0> 0.0479 18 O3 2.3844 5.6038 0.2522 O.3 1 <0> -0.5614 19 O4 0.5160 3.9753 -1.2026 O.3 1 <0> -0.5427 20 O5 -1.9721 -0.1221 1.3936 O.3 1 <0> -0.5607 21 O6 -2.7416 -2.5659 0.1240 O.3 1 <0> -0.5556 22 O7 -1.5338 -2.0327 -2.3464 O.3 1 <0> -0.5457 23 O8 2.6457 -1.7982 -2.6973 O.3 1 <0> -0.5696 24 H7 1.2827 -3.3484 -2.7844 H 1 <0> 0.0659 25 H8 0.7339 -1.8049 -3.4806 H 1 <0> 0.0698 26 H9 1.8338 1.7047 0.8837 H 1 <0> 0.0619 27 H10 1.8168 1.7143 -0.8961 H 1 <0> 0.0706 28 H11 3.0337 3.7926 1.0048 H 1 <0> 0.0574 29 H12 3.1058 3.9573 -0.7660 H 1 <0> 0.0533 30 H13 3.2246 6.0761 0.3304 H 1 <0> 0.3832 31 H14 1.0072 3.7393 -2.0015 H 1 <0> 0.3744 32 H15 -2.0123 0.8373 1.5085 H 1 <0> 0.3948 33 H16 -3.2192 -2.3248 0.9295 H 1 <0> 0.3957 34 H17 -2.4385 -2.3742 -2.3545 H 1 <0> 0.3894 35 H18 3.1142 -2.0020 -3.5183 H 1 <0> 0.3850 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 20 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 17 1 26 15 19 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 35 23 35 1 @MOLECULE ZINC03871401 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3302 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6060 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4933 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0799 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3348 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5288 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4402 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3112 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4906 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2768 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1014 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.1423 13 H2 -0.6379 -2.9378 1.7794 H 1 <0> 0.0690 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0642 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0665 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0576 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0721 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3433 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1405 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7594 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.1414 22 O3 4.2962 -8.0060 -0.1500 O.2 1 <0> -1.1896 23 O4 2.3681 -9.6254 -0.6030 O.3 1 <0> -1.1980 24 O5 3.5546 -8.4715 -2.5538 O.3 1 <0> -1.1790 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5110 26 O7 1.3284 -3.3706 2.3113 O.3 1 <0> -0.7082 27 P2 1.3144 -2.3807 3.5810 P.3 1 <0> 2.1318 28 O8 0.9411 -0.9336 3.1109 O.2 1 <0> -1.1767 29 O9 0.2557 -2.8811 4.6216 O.3 1 <0> -1.1939 30 O10 2.7329 -2.3641 4.2459 O.3 1 <0> -1.1724 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8355 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1857 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2203 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0641 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0409 36 H9 0.1132 -6.7179 2.3369 H 1 <0> 0.3622 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3938 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4122 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 36 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC04096298 35 35 0 0 0 SMALL USER_CHARGES 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol @ATOM 1 C1 -1.5965 -6.0987 -3.1452 C.3 1 <0> 0.0884 2 C2 -2.2790 -5.7801 -1.8134 C.3 1 <0> 0.1110 3 H1 -1.7486 -6.2816 -1.0040 H 1 <0> 0.0844 4 C3 -3.7293 -6.2689 -1.8532 C.3 1 <0> 0.0874 5 H2 -3.7455 -7.3517 -1.9767 H 1 <0> 0.0857 6 C4 -4.4228 -5.8929 -0.5402 C.3 1 <0> 0.0852 7 H3 -3.9334 -6.4027 0.2896 H 1 <0> 0.0744 8 C5 -4.3254 -4.3774 -0.3398 C.3 1 <0> 0.0620 9 H4 -4.8578 -3.8679 -1.1429 H 1 <0> 0.0890 10 C6 -2.8521 -3.9618 -0.3584 C.3 1 <0> 0.2286 11 H5 -2.3292 -4.4391 0.4703 H 1 <0> 0.0611 12 O1 -2.2592 -4.3683 -1.5935 O.3 1 <0> -0.3768 13 O2 -2.7558 -2.5420 -0.2281 O.3 1 <0> -0.3526 14 C7 -1.4157 -2.0577 -0.1212 C.3 1 <0> 0.0350 15 C8 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1097 16 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1151 17 C9 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0483 18 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5614 19 O4 -2.0656 -0.1709 1.2420 O.3 1 <0> -0.5440 20 O5 -4.9055 -4.0237 0.9173 O.3 1 <0> -0.5607 21 O6 -5.7972 -6.2804 -0.5955 O.3 1 <0> -0.5557 22 O7 -4.4112 -5.6521 -2.9471 O.3 1 <0> -0.5459 23 O8 -0.2132 -5.7487 -3.0672 O.3 1 <0> -0.5695 24 H7 -1.6904 -7.1640 -3.3559 H 1 <0> 0.0660 25 H8 -2.0714 -5.5273 -3.9427 H 1 <0> 0.0698 26 H9 -0.8559 -2.3374 -1.0137 H 1 <0> 0.0762 27 H10 -0.9406 -2.4942 0.7573 H 1 <0> 0.0566 28 H11 0.5123 -0.3556 -0.8948 H 1 <0> 0.0594 29 H12 0.5293 -0.3651 0.8851 H 1 <0> 0.0519 30 H13 0.8606 1.8301 0.0037 H 1 <0> 0.3833 31 H14 -1.6261 -0.5215 2.0288 H 1 <0> 0.3719 32 H15 -4.8741 -3.0771 1.1126 H 1 <0> 0.3961 33 H16 -6.2987 -6.0660 0.2030 H 1 <0> 0.3958 34 H17 -5.3386 -5.9130 -3.0299 H 1 <0> 0.3894 35 H18 0.2832 -5.9240 -3.8783 H 1 <0> 0.3851 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 21 1 14 8 9 1 15 8 10 1 16 8 20 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 26 1 23 14 27 1 24 15 16 1 25 15 17 1 26 15 19 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 19 31 1 32 20 32 1 33 21 33 1 34 22 34 1 35 23 35 1 @MOLECULE ZINC18098783 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3664 0.0096 C.ar 1 <0> -0.1085 2 C2 1.1563 2.1072 0.0023 C.ar 1 <0> -0.1463 3 C3 2.3728 1.4491 -0.0128 C.ar 1 <0> -0.0557 4 C4 2.4009 0.0773 -0.0204 C.ar 1 <0> -0.1669 5 C5 1.2272 -0.7099 -0.0134 C.ar 1 <0> 0.1292 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1017 7 N1 1.4188 -2.0472 -0.0230 N.2 1 <0> -0.5757 8 C7 2.6168 -2.5879 -0.0379 C.2 1 <0> 0.3731 9 S1 3.0594 -4.2934 -0.0527 S.3 1 <0> -0.6974 10 S2 3.6825 -1.1532 -0.0401 S.3 1 <0> -0.1329 11 H1 -0.9658 1.8812 0.0259 H 1 <0> 0.1195 12 H2 1.1200 3.1866 0.0081 H 1 <0> 0.1235 13 H3 3.2948 2.0116 -0.0189 H 1 <0> 0.1193 14 H4 -0.9293 -0.5508 0.0083 H 1 <0> 0.1206 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 14 1 13 7 8 2 14 8 9 1 15 8 10 1 @MOLECULE ZINC39942567 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4165 -0.1710 0.1629 C.3 1 <0> -0.1644 2 C2 0.1099 -0.0670 0.1798 C.3 1 <0> -0.0814 3 H1 0.5049 -0.6540 1.0089 H 1 <0> 0.0706 4 C3 0.5195 1.3972 0.3508 C.3 1 <0> -0.1148 5 C4 -0.0453 1.9343 1.6675 C.3 1 <0> -0.1198 6 C5 0.3643 3.3985 1.8385 C.3 1 <0> -0.0866 7 H2 0.0478 3.9687 0.9651 H 1 <0> 0.0675 8 C6 1.8847 3.4892 1.9833 C.3 1 <0> -0.1513 9 C7 -0.3024 3.9716 3.0907 C.3 1 <0> -0.0924 10 C8 0.1072 5.4358 3.2618 C.3 1 <0> -0.1506 11 C9 -1.8228 3.8809 2.9459 C.3 1 <0> -0.1504 12 C10 0.6694 -0.6006 -1.1317 C.3 1 <0> -0.0786 13 H3 1.7278 -0.3648 -1.2272 H 1 <0> 0.0672 14 C11 -0.1202 -0.0132 -2.3328 C.3 1 <0> -0.1239 15 C12 -0.9869 -1.1748 -2.8997 C.3 1 <0> -0.1163 16 C13 -1.0053 -2.1695 -1.7263 C.3 1 <0> -0.1044 17 H4 -1.6457 -1.7366 -0.9324 H 1 <0> 0.0980 18 C14 0.4691 -2.1225 -1.2741 C.3 1 <0> -0.0431 19 C15 0.6837 -2.9578 -0.0458 C.3 1 <0> -0.1021 20 C16 0.0479 -4.3491 -0.1776 C.3 1 <0> -0.1073 21 C17 -0.5076 -4.6263 -1.5606 C.3 1 <0> -0.0705 22 H5 0.3141 -4.6955 -2.2812 H 1 <0> 0.0762 23 C18 -1.4967 -3.5545 -2.0112 C.3 1 <0> -0.0667 24 H6 -2.4306 -3.6898 -1.4313 H 1 <0> 0.0622 25 C19 -1.8424 -3.7834 -3.4827 C.3 1 <0> -0.1089 26 C20 -2.4979 -5.1636 -3.6220 C.3 1 <0> -0.1141 27 C21 -2.5765 -5.8430 -2.2591 C.3 1 <0> -0.0687 28 H7 -3.1975 -5.2242 -1.5945 H 1 <0> 0.0703 29 C22 -1.1946 -5.9977 -1.6309 C.3 1 <0> -0.0488 30 C23 -1.3409 -6.5944 -0.2329 C.3 1 <0> -0.1044 31 C24 -2.0460 -7.9487 -0.3035 C.3 1 <0> -0.1527 32 C25 -3.4095 -7.8136 -0.9776 C.3 1 <0> 0.1069 33 H8 -4.0523 -7.1721 -0.3719 H 1 <0> 0.0507 34 C26 -3.2592 -7.2059 -2.3737 C.3 1 <0> -0.1088 35 O1 -4.0126 -9.1066 -1.0891 O.3 1 <0> -0.5710 36 C27 -0.3136 -6.9145 -2.4869 C.3 1 <0> -0.1448 37 C28 1.4329 -2.5544 -2.3896 C.3 1 <0> -0.1492 38 H9 -1.7842 0.0428 -0.8407 H 1 <0> 0.0685 39 H10 -1.7152 -1.1785 0.4524 H 1 <0> 0.0594 40 H11 -1.8374 0.5486 0.8651 H 1 <0> 0.0554 41 H12 1.6069 1.4710 0.3649 H 1 <0> 0.0614 42 H13 0.1262 1.9839 -0.4794 H 1 <0> 0.0604 43 H14 -1.1327 1.8604 1.6534 H 1 <0> 0.0702 44 H15 0.3480 1.3476 2.4977 H 1 <0> 0.0587 45 H16 2.2012 2.9190 2.8567 H 1 <0> 0.0523 46 H17 2.3597 3.0809 1.0912 H 1 <0> 0.0555 47 H18 2.1765 4.5323 2.1052 H 1 <0> 0.0551 48 H19 0.0141 3.4014 3.9641 H 1 <0> 0.0673 49 H20 -0.2093 6.0060 2.3884 H 1 <0> 0.0530 50 H21 -0.3677 5.8441 4.1539 H 1 <0> 0.0523 51 H22 1.1904 5.5004 3.3649 H 1 <0> 0.0570 52 H23 -2.1146 2.8377 2.8241 H 1 <0> 0.0571 53 H24 -2.2977 4.2892 3.8380 H 1 <0> 0.0521 54 H25 -2.1392 4.4511 2.0726 H 1 <0> 0.0532 55 H26 -0.7617 0.7983 -1.9940 H 1 <0> 0.0691 56 H27 0.5715 0.3423 -3.0945 H 1 <0> 0.0573 57 H28 -2.0001 -0.8187 -3.1038 H 1 <0> 0.0564 58 H29 -0.5496 -1.6012 -3.7927 H 1 <0> 0.0699 59 H30 1.7659 -3.0777 0.1300 H 1 <0> 0.0536 60 H31 0.2688 -2.4770 0.8483 H 1 <0> 0.0623 61 H32 0.8034 -5.1072 0.0687 H 1 <0> 0.0574 62 H33 -0.7575 -4.4361 0.5638 H 1 <0> 0.0592 63 H34 -2.5374 -3.0154 -3.8198 H 1 <0> 0.0622 64 H35 -0.9348 -3.7502 -4.0835 H 1 <0> 0.0609 65 H36 -3.5116 -5.0324 -4.0156 H 1 <0> 0.0584 66 H37 -1.9306 -5.7708 -4.3231 H 1 <0> 0.0634 67 H38 -0.3537 -6.7268 0.2134 H 1 <0> 0.0684 68 H39 -1.9289 -5.9180 0.3914 H 1 <0> 0.0634 69 H40 -1.4357 -8.6711 -0.8401 H 1 <0> 0.0720 70 H41 -2.1940 -8.3204 0.7180 H 1 <0> 0.0578 71 H42 -4.2569 -7.0653 -2.8052 H 1 <0> 0.0637 72 H43 -2.6957 -7.8735 -3.0158 H 1 <0> 0.0725 73 H44 -4.1546 -9.5488 -0.2409 H 1 <0> 0.3768 74 H45 0.6704 -7.0057 -2.0270 H 1 <0> 0.0526 75 H46 -0.7747 -7.8997 -2.5569 H 1 <0> 0.0573 76 H47 -0.2100 -6.4900 -3.4855 H 1 <0> 0.0561 77 H48 2.4175 -2.1244 -2.2057 H 1 <0> 0.0493 78 H49 1.5082 -3.6417 -2.4040 H 1 <0> 0.0582 79 H50 1.0570 -2.2035 -3.3507 H 1 <0> 0.0592 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 45 1 18 8 46 1 19 8 47 1 20 9 10 1 21 9 11 1 22 9 48 1 23 10 49 1 24 10 50 1 25 10 51 1 26 11 52 1 27 11 53 1 28 11 54 1 29 12 13 1 30 12 18 1 31 12 14 1 32 14 15 1 33 14 55 1 34 14 56 1 35 15 16 1 36 15 57 1 37 15 58 1 38 16 17 1 39 16 23 1 40 16 18 1 41 18 19 1 42 18 37 1 43 19 20 1 44 19 59 1 45 19 60 1 46 20 21 1 47 20 61 1 48 20 62 1 49 21 22 1 50 21 29 1 51 21 23 1 52 23 24 1 53 23 25 1 54 25 26 1 55 25 63 1 56 25 64 1 57 26 27 1 58 26 65 1 59 26 66 1 60 27 28 1 61 27 34 1 62 27 29 1 63 29 30 1 64 29 36 1 65 30 31 1 66 30 67 1 67 30 68 1 68 31 32 1 69 31 69 1 70 31 70 1 71 32 33 1 72 32 34 1 73 32 35 1 74 34 71 1 75 34 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @MOLECULE ZINC04095624 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6243 1.1084 0.1215 C.3 1 <0> -0.1500 2 C2 -0.8198 -0.4065 0.0341 C.3 1 <0> -0.0922 3 H1 -1.8823 -0.6309 -0.0598 H 1 <0> 0.0678 4 C3 -0.0744 -0.9473 -1.1878 C.3 1 <0> -0.1148 5 C4 -0.7068 -0.3833 -2.4618 C.3 1 <0> -0.1223 6 C5 0.0385 -0.9241 -3.6836 C.3 1 <0> -0.1144 7 C6 -0.5939 -0.3602 -4.9576 C.3 1 <0> -0.0915 8 H2 -1.6603 -0.5854 -4.9642 H 1 <0> 0.0678 9 C7 -0.3925 1.1560 -4.9989 C.3 1 <0> -0.1503 10 C8 0.0694 -0.9962 -6.1809 C.3 1 <0> -0.1141 11 C9 -0.6452 -0.5275 -7.4499 C.3 1 <0> -0.1154 12 C10 0.0180 -1.1635 -8.6732 C.3 1 <0> -0.0835 13 C11 -0.6859 -0.7018 -9.9232 C.2 1 <0> -0.1036 14 C12 -0.2230 0.3232 -10.5949 C.2 1 <0> -0.1752 15 C13 -0.8706 0.7272 -11.8943 C.3 1 <0> -0.0615 16 C14 -1.2630 2.2046 -11.8309 C.3 1 <0> -0.0024 17 C15 -0.3224 3.1218 -11.0673 C.2 1 <0> 0.4204 18 O1 -0.1993 3.0413 -9.8639 O.2 1 <0> -0.3941 19 C16 0.4362 4.1156 -11.8549 C.ar 1 <0> -0.1199 20 C17 1.7348 4.4751 -11.5218 C.ar 1 <0> -0.0665 21 C18 2.4026 5.4125 -12.2923 C.ar 1 <0> -0.0951 22 C19 1.7879 5.9915 -13.3887 C.ar 1 <0> -0.0961 23 C20 0.4928 5.6452 -13.7367 C.ar 1 <0> -0.0656 24 C21 -0.1922 4.7074 -12.9765 C.ar 1 <0> -0.1222 25 C22 -1.5745 4.3001 -13.3036 C.2 1 <0> 0.4200 26 O2 -2.3769 5.0900 -13.7529 O.2 1 <0> -0.4013 27 C23 -1.9467 2.8483 -13.0529 C.3 1 <0> -0.0161 28 O3 -2.6493 2.5508 -11.8446 O.3 1 <0> -0.2878 29 C24 -2.1956 1.9945 -14.2979 C.3 1 <0> -0.1231 30 C25 -1.9222 -1.4193 -10.4004 C.3 1 <0> -0.1262 31 C26 -0.2692 -1.0657 1.3003 C.3 1 <0> -0.1150 32 C27 -1.0959 -0.6200 2.5080 C.3 1 <0> -0.1228 33 C28 -0.5454 -1.2792 3.7742 C.3 1 <0> -0.1154 34 C29 -1.3721 -0.8334 4.9820 C.3 1 <0> -0.0985 35 C30 -0.9022 -1.5870 6.2279 C.3 1 <0> -0.1489 36 C31 -1.1908 0.6705 5.1971 C.3 1 <0> -0.1496 37 H3 0.4382 1.3328 0.2154 H 1 <0> 0.0526 38 H4 -1.0165 1.5780 -0.7806 H 1 <0> 0.0550 39 H5 -1.1553 1.4936 0.9920 H 1 <0> 0.0546 40 H6 0.9720 -0.6463 -1.1376 H 1 <0> 0.0601 41 H7 -0.1393 -2.0353 -1.2008 H 1 <0> 0.0595 42 H8 -1.7532 -0.6844 -2.5119 H 1 <0> 0.0588 43 H9 -0.6419 0.7046 -2.4487 H 1 <0> 0.0666 44 H10 1.0850 -0.6231 -3.6335 H 1 <0> 0.0601 45 H11 -0.0263 -2.0121 -3.6967 H 1 <0> 0.0595 46 H12 0.6739 1.3812 -4.9922 H 1 <0> 0.0524 47 H13 -0.8431 1.5577 -5.9065 H 1 <0> 0.0563 48 H14 -0.8650 1.6091 -4.1274 H 1 <0> 0.0543 49 H15 1.1169 -0.6979 -6.2225 H 1 <0> 0.0609 50 H16 0.0034 -2.0817 -6.1066 H 1 <0> 0.0604 51 H17 -1.6928 -0.8258 -7.4083 H 1 <0> 0.0609 52 H18 -0.5793 0.5580 -7.5241 H 1 <0> 0.0685 53 H19 1.0655 -0.8652 -8.7148 H 1 <0> 0.0677 54 H20 -0.0480 -2.2490 -8.5990 H 1 <0> 0.0698 55 H21 0.6227 0.8788 -10.2174 H 1 <0> 0.1133 56 H22 -0.1686 0.5725 -12.7136 H 1 <0> 0.1014 57 H23 -1.7616 0.1214 -12.0599 H 1 <0> 0.1014 58 H24 2.2210 4.0274 -10.6676 H 1 <0> 0.1428 59 H25 3.4130 5.6940 -12.0352 H 1 <0> 0.1409 60 H26 2.3232 6.7208 -13.9785 H 1 <0> 0.1410 61 H27 0.0193 6.1016 -14.5934 H 1 <0> 0.1434 62 H28 -2.8362 1.1517 -14.0383 H 1 <0> 0.0859 63 H29 -2.6833 2.5997 -15.0620 H 1 <0> 0.0836 64 H30 -1.2445 1.6237 -14.6803 H 1 <0> 0.0897 65 H31 -2.8078 -0.9029 -10.0299 H 1 <0> 0.0703 66 H32 -1.9377 -1.4308 -11.4903 H 1 <0> 0.0673 67 H33 -1.9154 -2.4430 -10.0263 H 1 <0> 0.0643 68 H34 -0.3273 -2.1496 1.2003 H 1 <0> 0.0596 69 H35 0.7700 -0.7691 1.4419 H 1 <0> 0.0603 70 H36 -1.0379 0.4639 2.6080 H 1 <0> 0.0665 71 H37 -2.1352 -0.9166 2.3664 H 1 <0> 0.0591 72 H38 -0.6035 -2.3630 3.6742 H 1 <0> 0.0599 73 H39 0.4939 -0.9825 3.9158 H 1 <0> 0.0605 74 H40 -2.4250 -1.0504 4.8017 H 1 <0> 0.0678 75 H41 0.1507 -1.3701 6.4082 H 1 <0> 0.0536 76 H42 -1.4912 -1.2695 7.0883 H 1 <0> 0.0535 77 H43 -1.0313 -2.6585 6.0747 H 1 <0> 0.0533 78 H44 -0.1380 0.8875 5.3774 H 1 <0> 0.0533 79 H45 -1.5256 1.2074 4.3095 H 1 <0> 0.0562 80 H46 -1.7798 0.9881 6.0575 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 49 1 25 10 50 1 26 11 12 1 27 11 51 1 28 11 52 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 2 33 13 30 1 34 14 15 1 35 14 55 1 36 15 16 1 37 15 56 1 38 15 57 1 39 16 27 1 40 16 28 1 41 16 17 1 42 17 18 2 43 17 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 20 58 1 48 21 22 ar 49 21 59 1 50 22 23 ar 51 22 60 1 52 23 24 ar 53 23 61 1 54 24 25 1 55 25 26 2 56 25 27 1 57 27 28 1 58 27 29 1 59 29 62 1 60 29 63 1 61 29 64 1 62 30 65 1 63 30 66 1 64 30 67 1 65 31 32 1 66 31 68 1 67 31 69 1 68 32 33 1 69 32 70 1 70 32 71 1 71 33 34 1 72 33 72 1 73 33 73 1 74 34 35 1 75 34 36 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 @MOLECULE ZINC04095625 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2927 2.4118 0.2031 C.3 1 <0> -0.1502 2 C2 -0.0479 0.9085 0.0579 C.3 1 <0> -0.0921 3 H1 -1.0042 0.3876 0.0102 H 1 <0> 0.0677 4 C3 0.7488 0.4028 1.2622 C.3 1 <0> -0.1147 5 C4 -0.0928 0.5551 2.5308 C.3 1 <0> -0.1221 6 C5 0.7039 0.0494 3.7351 C.3 1 <0> -0.1144 7 C6 -0.1377 0.2017 5.0038 C.3 1 <0> -0.0914 8 H2 -0.4631 1.2374 5.1018 H 1 <0> 0.0677 9 C7 -1.3622 -0.7114 4.9162 C.3 1 <0> -0.1505 10 C8 0.7019 -0.1866 6.2225 C.3 1 <0> -0.1141 11 C9 -0.0968 0.0838 7.4991 C.3 1 <0> -0.1153 12 C10 0.7428 -0.3045 8.7178 C.3 1 <0> -0.0835 13 C11 -0.0438 -0.0382 9.9753 C.2 1 <0> -0.1036 14 C12 -0.7325 -1.0026 10.5336 C.2 1 <0> -0.1752 15 C13 -1.4429 -0.7620 11.8408 C.3 1 <0> -0.0614 16 C14 -2.9207 -1.1300 11.6933 C.3 1 <0> -0.0024 17 C15 -3.2358 -2.3173 10.7989 C.2 1 <0> 0.4204 18 O1 -3.0669 -2.2677 9.5994 O.2 1 <0> -0.3941 19 C16 -3.7564 -3.5351 11.4542 C.ar 1 <0> -0.1198 20 C17 -3.4241 -4.8057 11.0052 C.ar 1 <0> -0.0664 21 C18 -3.9394 -5.9155 11.6541 C.ar 1 <0> -0.0951 22 C19 -4.7798 -5.7685 12.7438 C.ar 1 <0> -0.0961 23 C20 -5.1223 -4.5087 13.2064 C.ar 1 <0> -0.0656 24 C21 -4.6155 -3.3847 12.5689 C.ar 1 <0> -0.1222 25 C22 -4.9468 -2.0176 13.0214 C.2 1 <0> 0.4200 26 O2 -6.0421 -1.7463 13.4646 O.2 1 <0> -0.4013 27 C23 -3.8552 -0.9666 12.9078 C.3 1 <0> -0.0161 28 O3 -3.9008 -0.0935 11.7774 O.3 1 <0> -0.2879 29 C24 -3.2725 -0.4585 14.2281 C.3 1 <0> -0.1230 30 C25 -0.0383 1.3375 10.5905 C.3 1 <0> -0.1262 31 C26 0.7424 0.6421 -1.2248 C.3 1 <0> -0.1151 32 C27 -0.1055 1.0331 -2.4368 C.3 1 <0> -0.1226 33 C28 0.6849 0.7667 -3.7195 C.3 1 <0> -0.1154 34 C29 -0.1630 1.1577 -4.9315 C.3 1 <0> -0.0984 35 C30 0.6703 1.0094 -6.2061 C.3 1 <0> -0.1489 36 C31 -1.3875 0.2441 -5.0135 C.3 1 <0> -0.1497 37 H3 0.6636 2.9327 0.2508 H 1 <0> 0.0526 38 H4 -0.8603 2.7721 -0.6548 H 1 <0> 0.0547 39 H5 -0.8558 2.6016 1.1169 H 1 <0> 0.0550 40 H6 0.9997 -0.6479 1.1166 H 1 <0> 0.0596 41 H7 1.6650 0.9847 1.3620 H 1 <0> 0.0600 42 H8 -0.3437 1.6058 2.6764 H 1 <0> 0.0626 43 H9 -1.0091 -0.0268 2.4310 H 1 <0> 0.0627 44 H10 0.9548 -1.0013 3.5895 H 1 <0> 0.0600 45 H11 1.6202 0.6313 3.8349 H 1 <0> 0.0596 46 H12 -1.0368 -1.7471 4.8182 H 1 <0> 0.0524 47 H13 -1.9618 -0.6029 5.8200 H 1 <0> 0.0563 48 H14 -1.9604 -0.4348 4.0480 H 1 <0> 0.0545 49 H15 0.9527 -1.2459 6.1683 H 1 <0> 0.0608 50 H16 1.6183 0.4036 6.2353 H 1 <0> 0.0604 51 H17 -0.3476 1.1432 7.5533 H 1 <0> 0.0609 52 H18 -1.0131 -0.5063 7.4863 H 1 <0> 0.0685 53 H19 0.9936 -1.3639 8.6636 H 1 <0> 0.0677 54 H20 1.6592 0.2856 8.7307 H 1 <0> 0.0698 55 H21 -0.7912 -1.9700 10.0572 H 1 <0> 0.1133 56 H22 -0.9911 -1.3776 12.6185 H 1 <0> 0.1014 57 H23 -1.3559 0.2897 12.1134 H 1 <0> 0.1014 58 H24 -2.7688 -4.9281 10.1555 H 1 <0> 0.1428 59 H25 -3.6825 -6.9052 11.3067 H 1 <0> 0.1409 60 H26 -5.1727 -6.6447 13.2380 H 1 <0> 0.1410 61 H27 -5.7791 -4.4018 14.0570 H 1 <0> 0.1434 62 H28 -2.8427 0.5319 14.0783 H 1 <0> 0.0859 63 H29 -4.0630 -0.4022 14.9764 H 1 <0> 0.0836 64 H30 -2.4965 -1.1433 14.5702 H 1 <0> 0.0897 65 H31 -0.9095 1.8937 10.2446 H 1 <0> 0.0703 66 H32 -0.0707 1.2500 11.6765 H 1 <0> 0.0673 67 H33 0.8695 1.8638 10.2953 H 1 <0> 0.0643 68 H34 1.6585 1.2328 -1.2164 H 1 <0> 0.0601 69 H35 0.9935 -0.4169 -1.2835 H 1 <0> 0.0597 70 H36 -1.0215 0.4424 -2.4452 H 1 <0> 0.0627 71 H37 -0.3566 2.0922 -2.3782 H 1 <0> 0.0628 72 H38 1.6009 1.3574 -3.7111 H 1 <0> 0.0600 73 H39 0.9360 -0.2923 -3.7782 H 1 <0> 0.0604 74 H40 -0.4883 2.1929 -4.8286 H 1 <0> 0.0678 75 H41 0.9956 -0.0259 -6.3091 H 1 <0> 0.0536 76 H42 0.0662 1.2879 -7.0696 H 1 <0> 0.0535 77 H43 1.5426 1.6603 -6.1477 H 1 <0> 0.0533 78 H44 -1.0621 -0.7912 -5.1164 H 1 <0> 0.0533 79 H45 -1.9811 0.3498 -4.1055 H 1 <0> 0.0564 80 H46 -1.9915 0.5226 -5.8770 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 49 1 25 10 50 1 26 11 12 1 27 11 51 1 28 11 52 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 2 33 13 30 1 34 14 15 1 35 14 55 1 36 15 16 1 37 15 56 1 38 15 57 1 39 16 27 1 40 16 28 1 41 16 17 1 42 17 18 2 43 17 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 20 58 1 48 21 22 ar 49 21 59 1 50 22 23 ar 51 22 60 1 52 23 24 ar 53 23 61 1 54 24 25 1 55 25 26 2 56 25 27 1 57 27 28 1 58 27 29 1 59 29 62 1 60 29 63 1 61 29 64 1 62 30 65 1 63 30 66 1 64 30 67 1 65 31 32 1 66 31 68 1 67 31 69 1 68 32 33 1 69 32 70 1 70 32 71 1 71 33 34 1 72 33 72 1 73 33 73 1 74 34 35 1 75 34 36 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 @MOLECULE ZINC04095626 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4914 1.0241 0.0730 C.3 1 <0> -0.1501 2 C2 -0.6977 -0.4881 -0.0352 C.3 1 <0> -0.0921 3 H1 -1.7635 -0.7052 -0.1067 H 1 <0> 0.0677 4 C3 0.0144 -1.0119 -1.2839 C.3 1 <0> -0.1147 5 C4 -0.6458 -0.4231 -2.5323 C.3 1 <0> -0.1222 6 C5 0.0663 -0.9469 -3.7810 C.3 1 <0> -0.1143 7 C6 -0.5938 -0.3580 -5.0294 C.3 1 <0> -0.0922 8 H2 -0.6016 0.7296 -4.9575 H 1 <0> 0.0684 9 C7 -2.0308 -0.8723 -5.1371 C.3 1 <0> -0.1500 10 C8 0.1939 -0.7815 -6.2708 C.3 1 <0> -0.1140 11 C9 -0.3910 -0.0927 -7.5054 C.3 1 <0> -0.1151 12 C10 0.3967 -0.5162 -8.7468 C.3 1 <0> -0.0834 13 C11 -0.1794 0.1622 -9.9629 C.2 1 <0> -0.1036 14 C12 0.3432 1.2822 -10.3974 C.2 1 <0> -0.1752 15 C13 -0.1716 1.9115 -11.6662 C.3 1 <0> -0.0614 16 C14 -0.5771 3.3605 -11.3887 C.3 1 <0> -0.0024 17 C15 0.2757 4.1212 -10.3872 C.2 1 <0> 0.4204 18 O1 0.2765 3.8332 -9.2096 O.2 1 <0> -0.3942 19 C16 1.1044 5.2270 -10.9108 C.ar 1 <0> -0.1199 20 C17 2.3604 5.5085 -10.3912 C.ar 1 <0> -0.0665 21 C18 3.0973 6.5566 -10.9169 C.ar 1 <0> -0.0951 22 C19 2.5936 7.3231 -11.9532 C.ar 1 <0> -0.0961 23 C20 1.3427 7.0572 -12.4847 C.ar 1 <0> -0.0657 24 C21 0.5895 6.0105 -11.9710 C.ar 1 <0> -0.1222 25 C22 -0.7500 5.6819 -12.5014 C.2 1 <0> 0.4200 26 O2 -1.5073 6.5468 -12.8863 O.2 1 <0> -0.4013 27 C23 -1.1371 4.2131 -12.5440 C.3 1 <0> -0.0161 28 O3 -1.9569 3.7201 -11.4824 O.3 1 <0> -0.2878 29 C24 -1.2533 3.5895 -13.9363 C.3 1 <0> -0.1230 30 C25 -1.3567 -0.4477 -10.6792 C.3 1 <0> -0.1262 31 C26 -0.1201 -1.1717 1.2058 C.3 1 <0> -0.1150 32 C27 -0.9144 -0.7421 2.4409 C.3 1 <0> -0.1227 33 C28 -0.3368 -1.4257 3.6819 C.3 1 <0> -0.1154 34 C29 -1.1311 -0.9961 4.9170 C.3 1 <0> -0.0985 35 C30 -0.6352 -1.7734 6.1380 C.3 1 <0> -0.1489 36 C31 -0.9360 0.5029 5.1528 C.3 1 <0> -0.1495 37 H3 0.5743 1.2412 0.1445 H 1 <0> 0.0526 38 H4 -0.9029 1.5111 -0.8111 H 1 <0> 0.0551 39 H5 -0.9988 1.3973 0.9626 H 1 <0> 0.0545 40 H6 1.0634 -0.7174 -1.2545 H 1 <0> 0.0600 41 H7 -0.0570 -2.0992 -1.3138 H 1 <0> 0.0596 42 H8 -1.6948 -0.7176 -2.5618 H 1 <0> 0.0626 43 H9 -0.5743 0.6642 -2.5025 H 1 <0> 0.0627 44 H10 1.1154 -0.6523 -3.7515 H 1 <0> 0.0596 45 H11 -0.0051 -2.0341 -3.8108 H 1 <0> 0.0600 46 H12 -2.0230 -1.9599 -5.2090 H 1 <0> 0.0526 47 H13 -2.5919 -0.5706 -4.2527 H 1 <0> 0.0549 48 H14 -2.5011 -0.4528 -6.0265 H 1 <0> 0.0549 49 H15 1.2385 -0.4927 -6.1543 H 1 <0> 0.0603 50 H16 0.1272 -1.8627 -6.3921 H 1 <0> 0.0609 51 H17 -1.4356 -0.3815 -7.6219 H 1 <0> 0.0646 52 H18 -0.3243 0.9885 -7.3841 H 1 <0> 0.0645 53 H19 1.4413 -0.2274 -8.6303 H 1 <0> 0.0675 54 H20 0.3300 -1.5974 -8.8681 H 1 <0> 0.0700 55 H21 1.1429 1.7544 -9.8462 H 1 <0> 0.1133 56 H22 0.6108 1.8921 -12.4248 H 1 <0> 0.1014 57 H23 -1.0375 1.3539 -12.0230 H 1 <0> 0.1014 58 H24 2.7600 4.9145 -9.5825 H 1 <0> 0.1429 59 H25 4.0748 6.7778 -10.5143 H 1 <0> 0.1409 60 H26 3.1817 8.1369 -12.3512 H 1 <0> 0.1411 61 H27 0.9559 7.6599 -13.2932 H 1 <0> 0.1434 62 H28 -1.9119 2.7222 -13.8922 H 1 <0> 0.0859 63 H29 -1.6645 4.3231 -14.6298 H 1 <0> 0.0836 64 H30 -0.2662 3.2791 -14.2789 H 1 <0> 0.0897 65 H31 -2.2783 0.0074 -10.3165 H 1 <0> 0.0702 66 H32 -1.2614 -0.2711 -11.7506 H 1 <0> 0.0673 67 H33 -1.3818 -1.5206 -10.4887 H 1 <0> 0.0643 68 H34 -0.1868 -2.2533 1.0890 H 1 <0> 0.0596 69 H35 0.9240 -0.8830 1.3268 H 1 <0> 0.0602 70 H36 -0.8477 0.3395 2.5577 H 1 <0> 0.0666 71 H37 -1.9585 -1.0308 2.3199 H 1 <0> 0.0591 72 H38 -0.4035 -2.5074 3.5651 H 1 <0> 0.0599 73 H39 0.7073 -1.1370 3.8029 H 1 <0> 0.0605 74 H40 -2.1893 -1.2044 4.7589 H 1 <0> 0.0678 75 H41 0.4230 -1.5651 6.2960 H 1 <0> 0.0536 76 H42 -1.2011 -1.4673 7.0179 H 1 <0> 0.0535 77 H43 -0.7742 -2.8413 5.9699 H 1 <0> 0.0534 78 H44 0.1221 0.7112 5.3109 H 1 <0> 0.0533 79 H45 -1.2894 1.0566 4.2830 H 1 <0> 0.0562 80 H46 -1.5019 0.8089 6.0327 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 49 1 25 10 50 1 26 11 12 1 27 11 51 1 28 11 52 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 2 33 13 30 1 34 14 15 1 35 14 55 1 36 15 16 1 37 15 56 1 38 15 57 1 39 16 27 1 40 16 28 1 41 16 17 1 42 17 18 2 43 17 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 20 58 1 48 21 22 ar 49 21 59 1 50 22 23 ar 51 22 60 1 52 23 24 ar 53 23 61 1 54 24 25 1 55 25 26 2 56 25 27 1 57 27 28 1 58 27 29 1 59 29 62 1 60 29 63 1 61 29 64 1 62 30 65 1 63 30 66 1 64 30 67 1 65 31 32 1 66 31 68 1 67 31 69 1 68 32 33 1 69 32 70 1 70 32 71 1 71 33 34 1 72 33 72 1 73 33 73 1 74 34 35 1 75 34 36 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 @MOLECULE ZINC19796168 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1516 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1160 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0368 4 C4 0.7386 -2.0043 -1.2651 C.2 1 <0> 0.1083 5 C5 1.7436 -2.8145 -0.7017 C.2 1 <0> 0.0436 6 C6 1.3716 -4.1454 -0.9309 C.2 1 <0> -0.0357 7 C7 2.2155 -5.1793 -0.4631 C.2 1 <0> 0.5719 8 O1 1.9272 -6.3498 -0.6430 O.2 1 <0> -0.5217 9 N1 3.3497 -4.8379 0.1877 N.am 1 <0> -0.6330 10 H1 3.9439 -5.5300 0.5176 H 1 <0> 0.4219 11 C8 3.6639 -3.5203 0.3833 C.2 1 <0> 0.3994 12 N2 2.8908 -2.5515 -0.0437 N.2 1 <0> -0.4298 13 C9 4.9101 -3.1798 1.0980 C.ar 1 <0> -0.1126 14 C10 5.7536 -4.1922 1.5597 C.ar 1 <0> 0.0399 15 C11 6.9158 -3.8678 2.2265 C.ar 1 <0> -0.7185 16 C12 7.2508 -2.5412 2.4411 C.ar 1 <0> 0.0430 17 C13 6.4250 -1.5305 1.9894 C.ar 1 <0> -0.2315 18 C14 5.2556 -1.8391 1.3116 C.ar 1 <0> 0.2415 19 O2 4.4461 -0.8467 0.8623 O.3 1 <0> -0.2578 20 C15 4.8632 0.4961 1.1168 C.3 1 <0> 0.0414 21 C16 3.8319 1.4685 0.5407 C.3 1 <0> -0.1519 22 S1 7.9793 -5.1464 2.8085 S.o2 1 <0> 2.6926 23 O3 8.7312 -4.5930 3.8798 O.2 1 <0> -0.9482 24 O4 7.1730 -6.3063 2.9631 O.2 1 <0> -0.9501 25 N3 9.0568 -5.4772 1.5953 N.pl3 1 <0> -0.9979 26 C17 8.7556 -6.4921 0.5742 C.3 1 <0> 0.1239 27 C18 8.9742 -5.8704 -0.8093 C.3 1 <0> 0.0382 28 N4 10.3268 -5.3015 -0.8788 N.3 1 <0> -0.5395 29 C19 10.4964 -4.2104 0.0900 C.3 1 <0> 0.0386 30 C20 10.3376 -4.7598 1.5068 C.3 1 <0> 0.1243 31 C21 10.6381 -4.8489 -2.2412 C.3 1 <0> 0.0245 32 N5 0.1842 -4.1164 -1.6082 N.pl3 1 <0> -0.3299 33 N6 -0.1751 -2.7746 -1.7907 N.2 1 <0> -0.2328 34 C22 -0.5794 -5.2824 -2.0596 C.3 1 <0> 0.0994 35 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0577 36 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0559 37 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0565 38 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0665 39 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0628 40 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0831 41 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.0935 42 H9 5.4957 -5.2279 1.3950 H 1 <0> 0.1438 43 H10 8.1628 -2.2958 2.9650 H 1 <0> 0.1492 44 H11 6.6926 -0.4983 2.1608 H 1 <0> 0.1488 45 H12 4.9489 0.6524 2.1922 H 1 <0> 0.0678 46 H13 5.8306 0.6715 0.6460 H 1 <0> 0.0666 47 H14 3.7463 1.3123 -0.5346 H 1 <0> 0.0692 48 H15 2.8646 1.2931 1.0115 H 1 <0> 0.0720 49 H16 4.1502 2.4927 0.7349 H 1 <0> 0.0796 50 H17 9.4199 -7.3470 0.7005 H 1 <0> 0.0879 51 H18 7.7185 -6.8131 0.6717 H 1 <0> 0.0935 52 H19 8.8627 -6.6382 -1.5748 H 1 <0> 0.0901 53 H20 8.2393 -5.0824 -0.9741 H 1 <0> 0.0394 54 H21 11.4890 -3.7744 -0.0233 H 1 <0> 0.0905 55 H22 9.7403 -3.4456 -0.0874 H 1 <0> 0.0393 56 H23 10.3460 -3.9360 2.2206 H 1 <0> 0.0948 57 H24 11.1569 -5.4449 1.7245 H 1 <0> 0.0867 58 H25 9.9216 -4.0848 -2.5429 H 1 <0> 0.0257 59 H26 11.6450 -4.4322 -2.2645 H 1 <0> 0.0713 60 H27 10.5786 -5.6939 -2.9273 H 1 <0> 0.0713 61 H28 -1.2781 -5.5834 -1.2791 H 1 <0> 0.0824 62 H29 -1.1323 -5.0268 -2.9634 H 1 <0> 0.0965 63 H30 0.1042 -6.1043 -2.2721 H 1 <0> 0.1003 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 33 2 12 4 5 1 13 5 12 1 14 5 6 2 15 6 7 1 16 6 32 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 11 1 21 11 12 2 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 42 1 27 15 16 ar 28 15 22 1 29 16 17 ar 30 16 43 1 31 17 18 ar 32 17 44 1 33 18 19 1 34 19 20 1 35 20 21 1 36 20 45 1 37 20 46 1 38 21 47 1 39 21 48 1 40 21 49 1 41 22 23 2 42 22 24 2 43 22 25 1 44 25 30 1 45 25 26 1 46 26 27 1 47 26 50 1 48 26 51 1 49 27 28 1 50 27 52 1 51 27 53 1 52 28 29 1 53 28 31 1 54 29 30 1 55 29 54 1 56 29 55 1 57 30 56 1 58 30 57 1 59 31 58 1 60 31 59 1 61 31 60 1 62 32 33 1 63 32 34 1 64 34 61 1 65 34 62 1 66 34 63 1 @MOLECULE ZINC04095627 80 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1714 2.3395 0.2430 C.3 1 <0> -0.1500 2 C2 0.0806 0.8351 0.1244 C.3 1 <0> -0.0922 3 H1 -0.8728 0.3111 0.0577 H 1 <0> 0.0677 4 C3 0.8455 0.3475 1.3565 C.3 1 <0> -0.1147 5 C4 -0.0306 0.5144 2.5997 C.3 1 <0> -0.1223 6 C5 0.7343 0.0268 3.8318 C.3 1 <0> -0.1143 7 C6 -0.1418 0.1936 5.0750 C.3 1 <0> -0.0923 8 H2 -1.0914 -0.3191 4.9218 H 1 <0> 0.0685 9 C7 -0.3996 1.6815 5.3213 C.3 1 <0> -0.1499 10 C8 0.5727 -0.4076 6.2870 C.3 1 <0> -0.1140 11 C9 -0.3532 -0.3532 7.5038 C.3 1 <0> -0.1151 12 C10 0.3614 -0.9544 8.7157 C.3 1 <0> -0.0834 13 C11 -0.5507 -0.9008 9.9142 C.2 1 <0> -0.1037 14 C12 -1.2853 -1.9399 10.2252 C.2 1 <0> -0.1752 15 C13 -2.1263 -1.9210 11.4756 C.3 1 <0> -0.0614 16 C14 -3.5787 -2.2428 11.1182 C.3 1 <0> -0.0024 17 C15 -3.7928 -3.2548 10.0051 C.2 1 <0> 0.4204 18 O1 -3.5036 -3.0009 8.8555 O.2 1 <0> -0.3942 19 C16 -4.3682 -4.5619 10.3845 C.ar 1 <0> -0.1198 20 C17 -3.9828 -5.7394 9.7588 C.ar 1 <0> -0.0665 21 C18 -4.5530 -6.9391 10.1510 C.ar 1 <0> -0.0951 22 C19 -5.5006 -6.9735 11.1591 C.ar 1 <0> -0.0961 23 C20 -5.8975 -5.8089 11.7951 C.ar 1 <0> -0.0656 24 C21 -5.3369 -4.5971 11.4157 C.ar 1 <0> -0.1222 25 C22 -5.7224 -3.3252 12.0615 C.2 1 <0> 0.4200 26 O2 -6.8590 -3.1231 12.4317 O.2 1 <0> -0.4014 27 C23 -4.6327 -2.2816 12.2419 C.3 1 <0> -0.0161 28 O3 -4.5699 -1.2263 11.2804 O.3 1 <0> -0.2878 29 C24 -4.1906 -2.0148 13.6821 C.3 1 <0> -0.1230 30 C25 -0.6176 0.3481 10.7549 C.3 1 <0> -0.1262 31 C26 0.9062 0.5538 -1.1327 C.3 1 <0> -0.1150 32 C27 0.0906 0.9265 -2.3724 C.3 1 <0> -0.1226 33 C28 0.9162 0.6452 -3.6295 C.3 1 <0> -0.1154 34 C29 0.1006 1.0179 -4.8692 C.3 1 <0> -0.0984 35 C30 0.9685 0.8549 -6.1186 C.3 1 <0> -0.1489 36 C31 -1.1191 0.1000 -4.9721 C.3 1 <0> -0.1497 37 H3 0.7820 2.8635 0.3096 H 1 <0> 0.0526 38 H4 -0.7163 2.6869 -0.6348 H 1 <0> 0.0548 39 H5 -0.7595 2.5399 1.1385 H 1 <0> 0.0549 40 H6 1.1026 -0.7044 1.2318 H 1 <0> 0.0594 41 H7 1.7574 0.9331 1.4734 H 1 <0> 0.0602 42 H8 -0.2877 1.5662 2.7244 H 1 <0> 0.0665 43 H9 -0.9425 -0.0712 2.4829 H 1 <0> 0.0589 44 H10 0.9914 -1.0251 3.7071 H 1 <0> 0.0595 45 H11 1.6461 0.6123 3.9487 H 1 <0> 0.0602 46 H12 0.5499 2.1943 5.4745 H 1 <0> 0.0527 47 H13 -0.9087 2.1098 4.4579 H 1 <0> 0.0547 48 H14 -1.0238 1.8004 6.2069 H 1 <0> 0.0549 49 H15 0.8355 -1.4443 6.0764 H 1 <0> 0.0603 50 H16 1.4787 0.1621 6.4941 H 1 <0> 0.0609 51 H17 -0.6160 0.6835 7.7143 H 1 <0> 0.0647 52 H18 -1.2592 -0.9228 7.2967 H 1 <0> 0.0645 53 H19 0.6242 -1.9911 8.5052 H 1 <0> 0.0675 54 H20 1.2673 -0.3848 8.9228 H 1 <0> 0.0700 55 H21 -1.2883 -2.8100 9.5855 H 1 <0> 0.1133 56 H22 -1.7510 -2.6661 12.1771 H 1 <0> 0.1014 57 H23 -2.0750 -0.9329 11.9330 H 1 <0> 0.1014 58 H24 -3.2438 -5.7202 8.9714 H 1 <0> 0.1429 59 H25 -4.2550 -7.8567 9.6658 H 1 <0> 0.1409 60 H26 -5.9352 -7.9177 11.4524 H 1 <0> 0.1411 61 H27 -6.6379 -5.8435 12.5806 H 1 <0> 0.1434 62 H28 -3.7551 -1.0178 13.7497 H 1 <0> 0.0859 63 H29 -5.0533 -2.0802 14.3451 H 1 <0> 0.0836 64 H30 -3.4483 -2.7563 13.9776 H 1 <0> 0.0897 65 H31 -1.4533 0.9646 10.4239 H 1 <0> 0.0702 66 H32 -0.7593 0.0751 11.8006 H 1 <0> 0.0673 67 H33 0.3115 0.9081 10.6483 H 1 <0> 0.0643 68 H34 1.8203 1.1470 -1.1073 H 1 <0> 0.0601 69 H35 1.1612 -0.5053 -1.1704 H 1 <0> 0.0597 70 H36 -0.8235 0.3334 -2.3978 H 1 <0> 0.0627 71 H37 -0.1644 1.9856 -2.3346 H 1 <0> 0.0628 72 H38 1.8303 1.2384 -3.6041 H 1 <0> 0.0600 73 H39 1.1712 -0.4139 -3.6672 H 1 <0> 0.0604 74 H40 -0.2298 2.0535 -4.7889 H 1 <0> 0.0678 75 H41 1.2989 -0.1807 -6.1989 H 1 <0> 0.0536 76 H42 0.3875 1.1204 -7.0018 H 1 <0> 0.0535 77 H43 1.8375 1.5088 -6.0452 H 1 <0> 0.0533 78 H44 -0.7887 -0.9356 -5.0524 H 1 <0> 0.0533 79 H45 -1.7374 0.2162 -4.0820 H 1 <0> 0.0564 80 H46 -1.7001 0.3655 -5.8553 H 1 <0> 0.0522 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 46 1 21 9 47 1 22 9 48 1 23 10 11 1 24 10 49 1 25 10 50 1 26 11 12 1 27 11 51 1 28 11 52 1 29 12 13 1 30 12 53 1 31 12 54 1 32 13 14 2 33 13 30 1 34 14 15 1 35 14 55 1 36 15 16 1 37 15 56 1 38 15 57 1 39 16 27 1 40 16 28 1 41 16 17 1 42 17 18 2 43 17 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 20 58 1 48 21 22 ar 49 21 59 1 50 22 23 ar 51 22 60 1 52 23 24 ar 53 23 61 1 54 24 25 1 55 25 26 2 56 25 27 1 57 27 28 1 58 27 29 1 59 29 62 1 60 29 63 1 61 29 64 1 62 30 65 1 63 30 66 1 64 30 67 1 65 31 32 1 66 31 68 1 67 31 69 1 68 32 33 1 69 32 70 1 70 32 71 1 71 33 34 1 72 33 72 1 73 33 73 1 74 34 35 1 75 34 36 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 36 80 1 @MOLECULE ZINC03871402 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3445 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6017 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4812 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1115 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3124 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4668 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4670 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2630 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4869 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2706 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1393 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.1555 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0679 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0677 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0770 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0320 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0782 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3279 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1405 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7548 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.1393 22 O3 2.5596 -8.7279 1.8983 O.2 1 <0> -1.1921 23 O4 4.3124 -8.8135 0.0367 O.3 1 <0> -1.1943 24 O5 4.8600 -7.6677 2.2576 O.3 1 <0> -1.1748 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5177 26 O7 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.7159 27 P2 -2.0474 -2.4431 -2.5666 P.3 1 <0> 2.1192 28 O8 -1.6170 -0.9654 -2.2738 O.2 1 <0> -1.1617 29 O9 -1.6978 -2.8047 -4.0503 O.3 1 <0> -1.1943 30 O10 -3.5909 -2.5916 -2.3427 O.3 1 <0> -1.1727 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8382 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1948 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2201 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0568 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0483 36 H9 -0.0292 -6.7795 -1.6258 H 1 <0> 0.3646 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3956 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4099 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 36 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC00895446 19 18 0 0 0 SMALL USER_CHARGES 3-acetoxy-2-amino-propanoic acid @ATOM 1 C1 -0.8867 1.6818 -3.6286 C.3 1 <0> -0.1469 2 C2 -0.2114 1.2195 -2.3631 C.2 1 <0> 0.4622 3 O1 0.7832 0.5362 -2.4240 O.2 1 <0> -0.4964 4 O2 -0.7150 1.5668 -1.1683 O.3 1 <0> -0.3776 5 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0577 6 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0089 7 H1 -1.7755 1.2768 1.2315 H 1 <0> 0.1508 8 C5 -0.0738 0.9805 2.4848 C.2 1 <0> 0.4555 9 O3 0.7129 1.6325 3.1297 O.co2 1 <0> -0.6058 10 H2 -0.9010 2.7714 -3.6555 H 1 <0> 0.1013 11 H3 -0.3385 1.3042 -4.4917 H 1 <0> 0.1062 12 H4 -1.9089 1.3042 -3.6538 H 1 <0> 0.1040 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1191 14 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0928 15 H7 0.3165 3.3498 1.3694 H 1 <0> 0.4347 16 H8 -1.1329 3.4713 0.5630 H 1 <0> 0.4267 17 O4 -0.3642 -0.2772 2.8531 O.co2 1 <0> -0.6904 18 N1 -0.6564 3.0482 1.3577 N.4 1 <0> -0.6248 19 H9 -1.1129 3.3556 2.2245 H 1 <0> 0.4397 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 13 1 10 5 14 1 11 6 7 1 12 6 8 1 13 6 18 1 14 8 9 2 15 8 17 1 16 15 18 1 17 16 18 1 18 18 19 1 @MOLECULE ZINC00099385 25 25 0 0 0 SMALL USER_CHARGES 2-[[(E)-3-phenylprop-2-enoyl]amino]acetic acid @ATOM 1 C1 -6.1527 3.3086 0.0496 C.ar 1 <0> -0.1173 2 C2 -6.1381 1.9247 0.0416 C.ar 1 <0> -0.1236 3 C3 -4.9388 1.2444 0.0322 C.ar 1 <0> -0.1006 4 C4 -3.7353 1.9564 0.0304 C.ar 1 <0> -0.0644 5 C5 -3.7583 3.3545 0.0439 C.ar 1 <0> -0.1056 6 C6 -4.9658 4.0204 0.0478 C.ar 1 <0> -0.1211 7 C7 -2.4505 1.2377 0.0204 C.2 1 <0> -0.0434 8 C8 -1.2923 1.9276 0.0187 C.2 1 <0> -0.1875 9 C9 -0.0144 1.2128 0.0087 C.2 1 <0> 0.5333 10 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5616 11 N1 1.1435 1.9025 0.0014 N.am 1 <0> -0.6972 12 C10 2.4220 1.1873 -0.0147 C.3 1 <0> 0.0750 13 C11 3.5540 2.1821 -0.0202 C.2 1 <0> 0.4592 14 O2 3.3171 3.3669 -0.0115 O.co2 1 <0> -0.6359 15 H1 -7.0952 3.8359 0.0569 H 1 <0> 0.1212 16 H2 -7.0685 1.3763 0.0430 H 1 <0> 0.1233 17 H3 -4.9289 0.1644 0.0260 H 1 <0> 0.1271 18 H4 -2.8329 3.9112 0.0474 H 1 <0> 0.1295 19 H5 -4.9853 5.1003 0.0537 H 1 <0> 0.1244 20 H6 -2.4359 0.1579 0.0145 H 1 <0> 0.1359 21 H7 -1.3070 3.0075 0.0246 H 1 <0> 0.1287 22 H8 1.1303 2.8724 0.0067 H 1 <0> 0.4084 23 H9 2.4967 0.5567 0.8712 H 1 <0> 0.0743 24 H10 2.4797 0.5663 -0.9086 H 1 <0> 0.0743 25 O3 4.8254 1.7519 -0.0346 O.co2 1 <0> -0.7567 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 2 14 7 20 1 15 8 9 1 16 8 21 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 22 1 21 12 13 1 22 12 23 1 23 12 24 1 24 13 14 2 25 13 25 1 @MOLECULE ZINC16051949 111 110 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5054 0.0907 -0.6914 C.3 1 <0> -0.1543 2 C2 -2.3120 -1.4258 -0.6302 C.3 1 <0> -0.1261 3 C3 -1.4906 -1.7855 0.6095 C.3 1 <0> -0.1213 4 C4 -1.2972 -3.3020 0.6707 C.3 1 <0> -0.1212 5 C5 -0.4758 -3.6618 1.9103 C.3 1 <0> -0.1206 6 C6 -0.2825 -5.1783 1.9715 C.3 1 <0> -0.1206 7 C7 0.5389 -5.5381 3.2112 C.3 1 <0> -0.1205 8 C8 0.7323 -7.0546 3.2724 C.3 1 <0> -0.1207 9 C9 1.5537 -7.4143 4.5121 C.3 1 <0> -0.1204 10 C10 1.7471 -8.9308 4.5733 C.3 1 <0> -0.1208 11 C11 2.5685 -9.2906 5.8130 C.3 1 <0> -0.1203 12 C12 2.7618 -10.8071 5.8742 C.3 1 <0> -0.1210 13 C13 3.5832 -11.1669 7.1138 C.3 1 <0> -0.1199 14 C14 3.7766 -12.6833 7.1751 C.3 1 <0> -0.1204 15 C15 4.5980 -13.0431 8.4147 C.3 1 <0> -0.1202 16 C16 4.7914 -14.5596 8.4759 C.3 1 <0> -0.1042 17 C17 5.6128 -14.9194 9.7156 C.3 1 <0> -0.1407 18 C18 5.8032 -16.4131 9.7759 C.2 1 <0> 0.5144 19 O1 5.3287 -17.1202 8.9124 O.2 1 <0> -0.5404 20 N1 6.5009 -16.9631 10.7894 N.am 1 <0> -0.7167 21 C19 6.6860 -18.4152 10.8480 C.3 1 <0> 0.1237 22 H1 5.7940 -18.9109 10.4651 H 1 <0> 0.1012 23 C20 7.8942 -18.8100 9.9964 C.3 1 <0> 0.0667 24 O2 9.0792 -18.2428 10.5587 O.3 1 <0> -0.5689 25 C21 6.9233 -18.8409 12.2983 C.3 1 <0> 0.1385 26 H2 7.8066 -18.3335 12.6861 H 1 <0> 0.1188 27 C22 5.7244 -18.4708 13.1331 C.2 1 <0> -0.2066 28 C23 5.1120 -19.3865 13.8420 C.2 1 <0> -0.1355 29 C24 3.9132 -19.0163 14.6767 C.3 1 <0> -0.0936 30 C25 2.7312 -19.9103 14.2963 C.3 1 <0> -0.1150 31 C26 1.5140 -19.5345 15.1438 C.3 1 <0> -0.1205 32 C27 0.3321 -20.4285 14.7634 C.3 1 <0> -0.1205 33 C28 -0.8851 -20.0527 15.6108 C.3 1 <0> -0.1204 34 C29 -2.0670 -20.9467 15.2304 C.3 1 <0> -0.1206 35 C30 -3.2842 -20.5709 16.0779 C.3 1 <0> -0.1205 36 C31 -4.4661 -21.4649 15.6975 C.3 1 <0> -0.1207 37 C32 -5.6833 -21.0891 16.5449 C.3 1 <0> -0.1206 38 C33 -6.8652 -21.9831 16.1645 C.3 1 <0> -0.1212 39 C34 -8.0824 -21.6073 17.0120 C.3 1 <0> -0.1213 40 C35 -9.2644 -22.5013 16.6316 C.3 1 <0> -0.1261 41 C36 -10.4815 -22.1255 17.4790 C.3 1 <0> -0.1543 42 O3 7.1237 -20.2547 12.3530 O.3 1 <0> -0.5463 43 H3 -1.5324 0.5792 -0.7459 H 1 <0> 0.0533 44 H4 -3.0905 0.3470 -1.5746 H 1 <0> 0.0534 45 H5 -3.0309 0.4264 0.2026 H 1 <0> 0.0533 46 H6 -3.2849 -1.9142 -0.5757 H 1 <0> 0.0602 47 H7 -1.7865 -1.7614 -1.5242 H 1 <0> 0.0603 48 H8 -0.5177 -1.2971 0.5550 H 1 <0> 0.0605 49 H9 -2.0161 -1.4499 1.5035 H 1 <0> 0.0605 50 H10 -2.2701 -3.7904 0.7251 H 1 <0> 0.0605 51 H11 -0.7717 -3.6377 -0.2234 H 1 <0> 0.0605 52 H12 0.4971 -3.1734 1.8559 H 1 <0> 0.0604 53 H13 -1.0013 -3.3261 2.8044 H 1 <0> 0.0604 54 H14 -1.2554 -5.6667 2.0260 H 1 <0> 0.0604 55 H15 0.2430 -5.5139 1.0775 H 1 <0> 0.0604 56 H16 1.5119 -5.0496 3.1567 H 1 <0> 0.0603 57 H17 0.0134 -5.2024 4.1052 H 1 <0> 0.0603 58 H18 -0.2406 -7.5430 3.3269 H 1 <0> 0.0603 59 H19 1.2578 -7.3902 2.3784 H 1 <0> 0.0603 60 H20 2.5266 -6.9259 4.4576 H 1 <0> 0.0602 61 H21 1.0282 -7.0787 5.4061 H 1 <0> 0.0602 62 H22 0.7742 -9.4192 4.6278 H 1 <0> 0.0603 63 H23 2.2726 -9.2665 3.6793 H 1 <0> 0.0604 64 H24 3.5414 -8.8022 5.7585 H 1 <0> 0.0602 65 H25 2.0430 -8.9549 6.7070 H 1 <0> 0.0602 66 H26 1.7889 -11.2955 5.9287 H 1 <0> 0.0606 67 H27 3.2873 -11.1427 4.9801 H 1 <0> 0.0606 68 H28 4.5562 -10.6784 7.0594 H 1 <0> 0.0605 69 H29 3.0577 -10.8312 8.0079 H 1 <0> 0.0604 70 H30 2.8037 -13.1718 7.2295 H 1 <0> 0.0618 71 H31 4.3021 -13.0190 6.2810 H 1 <0> 0.0618 72 H32 5.5709 -12.5547 8.3602 H 1 <0> 0.0621 73 H33 4.0725 -12.7075 9.3088 H 1 <0> 0.0619 74 H34 3.8184 -15.0480 8.5304 H 1 <0> 0.0692 75 H35 5.3169 -14.8953 7.5819 H 1 <0> 0.0690 76 H36 6.5857 -14.4310 9.6611 H 1 <0> 0.0942 77 H37 5.0873 -14.5837 10.6096 H 1 <0> 0.0934 78 H38 6.8804 -16.3975 11.4801 H 1 <0> 0.4041 79 H39 7.9854 -19.8960 9.9765 H 1 <0> 0.0596 80 H40 7.7600 -18.4380 8.9807 H 1 <0> 0.0514 81 H41 9.8862 -18.4525 10.0691 H 1 <0> 0.3818 82 H42 5.3701 -17.4507 13.1468 H 1 <0> 0.1146 83 H43 5.4663 -20.4066 13.8283 H 1 <0> 0.1182 84 H44 4.1485 -19.1547 15.7320 H 1 <0> 0.0733 85 H45 3.6527 -17.9734 14.4963 H 1 <0> 0.0644 86 H46 2.4959 -19.7719 13.2410 H 1 <0> 0.0614 87 H47 2.9916 -20.9532 14.4768 H 1 <0> 0.0634 88 H48 1.7494 -19.6729 16.1991 H 1 <0> 0.0617 89 H49 1.2536 -18.4916 14.9633 H 1 <0> 0.0606 90 H50 0.0968 -20.2901 13.7081 H 1 <0> 0.0605 91 H51 0.5925 -21.4714 14.9438 H 1 <0> 0.0610 92 H52 -0.6498 -20.1911 16.6661 H 1 <0> 0.0606 93 H53 -1.1455 -19.0098 15.4304 H 1 <0> 0.0602 94 H54 -2.3023 -20.8083 14.1752 H 1 <0> 0.0604 95 H55 -1.8066 -21.9896 15.4109 H 1 <0> 0.0605 96 H56 -3.0489 -20.7093 17.1332 H 1 <0> 0.0604 97 H57 -3.5446 -19.5280 15.8974 H 1 <0> 0.0603 98 H58 -4.7015 -21.3265 14.6422 H 1 <0> 0.0604 99 H59 -4.2057 -22.5078 15.8780 H 1 <0> 0.0604 100 H60 -5.4480 -21.2275 17.6002 H 1 <0> 0.0604 101 H61 -5.9437 -20.0462 16.3645 H 1 <0> 0.0604 102 H62 -7.1006 -21.8447 15.1093 H 1 <0> 0.0605 103 H63 -6.6048 -23.0260 16.3450 H 1 <0> 0.0605 104 H64 -7.8471 -21.7457 18.0673 H 1 <0> 0.0605 105 H65 -8.3428 -20.5644 16.8315 H 1 <0> 0.0605 106 H66 -9.4997 -22.3629 15.5763 H 1 <0> 0.0602 107 H67 -9.0040 -23.5442 16.8121 H 1 <0> 0.0603 108 H68 -11.3236 -22.7624 17.2080 H 1 <0> 0.0535 109 H69 -10.2462 -22.2639 18.5343 H 1 <0> 0.0533 110 H70 -10.7419 -21.0826 17.2986 H 1 <0> 0.0533 111 H71 6.4160 -20.7685 11.9403 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 2 46 1 7 2 47 1 8 3 4 1 9 3 48 1 10 3 49 1 11 4 5 1 12 4 50 1 13 4 51 1 14 5 6 1 15 5 52 1 16 5 53 1 17 6 7 1 18 6 54 1 19 6 55 1 20 7 8 1 21 7 56 1 22 7 57 1 23 8 9 1 24 8 58 1 25 8 59 1 26 9 10 1 27 9 60 1 28 9 61 1 29 10 11 1 30 10 62 1 31 10 63 1 32 11 12 1 33 11 64 1 34 11 65 1 35 12 13 1 36 12 66 1 37 12 67 1 38 13 14 1 39 13 68 1 40 13 69 1 41 14 15 1 42 14 70 1 43 14 71 1 44 15 16 1 45 15 72 1 46 15 73 1 47 16 17 1 48 16 74 1 49 16 75 1 50 17 18 1 51 17 76 1 52 17 77 1 53 18 19 2 54 18 20 am 55 20 21 1 56 20 78 1 57 21 22 1 58 21 23 1 59 21 25 1 60 23 24 1 61 23 79 1 62 23 80 1 63 24 81 1 64 25 26 1 65 25 27 1 66 25 42 1 67 27 28 2 68 27 82 1 69 28 29 1 70 28 83 1 71 29 30 1 72 29 84 1 73 29 85 1 74 30 31 1 75 30 86 1 76 30 87 1 77 31 32 1 78 31 88 1 79 31 89 1 80 32 33 1 81 32 90 1 82 32 91 1 83 33 34 1 84 33 92 1 85 33 93 1 86 34 35 1 87 34 94 1 88 34 95 1 89 35 36 1 90 35 96 1 91 35 97 1 92 36 37 1 93 36 98 1 94 36 99 1 95 37 38 1 96 37 100 1 97 37 101 1 98 38 39 1 99 38 102 1 100 38 103 1 101 39 40 1 102 39 104 1 103 39 105 1 104 40 41 1 105 40 106 1 106 40 107 1 107 41 108 1 108 41 109 1 109 41 110 1 110 42 111 1 @MOLECULE ZINC00895436 11 10 0 0 0 SMALL USER_CHARGES 2-hydroxypropanal @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1864 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0466 3 H1 0.0008 0.0859 0.0025 H 1 <0> 0.0680 4 C3 1.4011 1.6074 -0.0027 C.2 1 <0> 0.3598 5 O1 2.3295 0.8353 -0.0157 O.2 1 <0> -0.4454 6 O2 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5573 7 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0715 8 H3 -0.7436 2.6691 1.2728 H 1 <0> 0.0744 9 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.0723 10 H5 1.5840 2.6718 0.0013 H 1 <0> 0.1072 11 H6 -1.6221 1.2617 -1.2086 H 1 <0> 0.3894 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 10 1 10 6 11 1 @MOLECULE ZINC03869916 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1455 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0826 3 H1 0.5949 -0.3741 -0.8345 H 1 <0> 0.0799 4 C3 -1.4399 -0.5691 -0.0587 C.3 1 <0> 0.0406 5 H2 -2.1215 0.0393 0.5358 H 1 <0> 0.0911 6 C4 -1.2643 -1.9740 0.5675 C.3 1 <0> 0.0667 7 H3 -1.1669 -2.7297 -0.2120 H 1 <0> 0.0865 8 C5 0.0409 -1.8652 1.3794 C.3 1 <0> 0.2698 9 O1 0.5144 -0.5125 1.2525 O.3 1 <0> -0.3232 10 C6 -0.2328 -2.1866 2.8500 C.3 1 <0> 0.1379 11 O2 0.9825 -2.0832 3.5944 O.3 1 <0> -0.7532 12 P1 1.0661 -2.3551 5.1791 P.3 1 <0> 2.1426 13 O3 0.0328 -1.4407 5.9210 O.2 1 <0> -1.1920 14 O4 0.7353 -3.8588 5.4691 O.3 1 <0> -1.1974 15 O5 2.5114 -2.0306 5.6892 O.3 1 <0> -1.1722 16 O6 1.0160 -2.7688 0.8552 O.3 1 <0> -0.5747 17 O7 -2.3657 -2.2808 1.4248 O.3 1 <0> -0.5374 18 O8 -1.8934 -0.6656 -1.4104 O.3 1 <0> -0.5460 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7502 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1394 21 O10 0.9547 4.2935 -1.1940 O.2 1 <0> -1.1983 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1883 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1739 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0481 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0428 26 H6 -0.9629 -1.4809 3.2463 H 1 <0> 0.0533 27 H7 -0.6249 -3.2002 2.9335 H 1 <0> 0.0483 28 H8 1.8621 -2.7492 1.3230 H 1 <0> 0.4009 29 H9 -3.2206 -2.3047 0.9736 H 1 <0> 0.3663 30 H10 -2.7909 -1.0141 -1.5002 H 1 <0> 0.3643 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 @MOLECULE ZINC01532803 11 10 0 0 0 SMALL USER_CHARGES 3-hydroxypropanal @ATOM 1 C1 1.1449 3.0852 0.0077 C.3 1 <0> -0.1862 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0824 3 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5729 4 C3 2.5131 3.7168 -0.0020 C.2 1 <0> 0.3480 5 O2 2.8017 4.5191 -0.8572 O.2 1 <0> -0.4548 6 H1 0.6369 3.3778 -0.8024 H 1 <0> 0.0822 7 H2 0.6082 3.3946 0.9045 H 1 <0> 0.1067 8 H3 1.8401 1.2428 0.8812 H 1 <0> 0.0561 9 H4 1.8231 1.2523 -0.8987 H 1 <0> 0.0504 10 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.3864 11 H6 3.2355 3.4520 0.7559 H 1 <0> 0.1017 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 4 5 2 10 4 11 1 @MOLECULE ZINC35227106 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5267 0.0104 C.3 1 <0> -0.1420 2 C2 1.4212 2.0492 -0.0005 C.3 1 <0> 0.0924 3 H1 1.9323 1.7285 0.9073 H 1 <0> 0.0661 4 C3 2.1483 1.4844 -1.2247 C.3 1 <0> 0.1417 5 H2 3.1895 1.8065 -1.2107 H 1 <0> 0.0931 6 C4 2.0854 -0.0448 -1.1854 C.3 1 <0> 0.0500 7 H3 2.6027 -0.4072 -0.2971 H 1 <0> 0.0882 8 O1 0.7195 -0.4631 -1.1454 O.3 1 <0> -0.3607 9 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2256 10 C6 -1.4110 -0.5256 -0.0470 C.2 1 <0> 0.4953 11 O2 -1.7449 -1.2996 -0.9278 O.co2 1 <0> -0.6658 12 O3 -2.2202 -0.1735 0.7942 O.co2 1 <0> -0.6700 13 O4 0.6445 -0.4785 1.1870 O.3 1 <0> -0.5671 14 C7 2.7577 -0.6154 -2.4357 C.3 1 <0> 0.1008 15 H4 3.8196 -0.3701 -2.4213 H 1 <0> 0.1074 16 C8 2.5856 -2.1355 -2.4586 C.3 1 <0> 0.0806 17 H5 1.5237 -2.3808 -2.4730 H 1 <0> 0.1242 18 C9 3.2579 -2.7061 -3.7089 C.3 1 <0> 0.0483 19 O5 2.9982 -4.1089 -3.7912 O.3 1 <0> -0.5627 20 O6 3.1892 -2.7008 -1.2931 O.3 1 <0> -0.5396 21 O7 2.1540 -0.0501 -3.6011 O.3 1 <0> -0.5486 22 N1 1.5017 1.9710 -2.4459 N.am 1 <0> -0.6957 23 C10 1.8438 3.1700 -2.9577 C.2 1 <0> 0.5173 24 O8 2.6869 3.8460 -2.4072 O.2 1 <0> -0.5147 25 C11 1.1786 3.6705 -4.2138 C.3 1 <0> 0.0599 26 O9 1.7065 4.9543 -4.5533 O.3 1 <0> -0.5490 27 O10 1.4113 3.4767 -0.0647 O.3 1 <0> -0.5474 28 H6 -0.5273 1.8791 0.9078 H 1 <0> 0.0840 29 H7 -0.5443 1.8887 -0.8732 H 1 <0> 0.0809 30 H8 0.6936 -1.4422 1.2489 H 1 <0> 0.3792 31 H9 2.8594 -2.2103 -4.5940 H 1 <0> 0.0626 32 H10 4.3334 -2.5385 -3.6517 H 1 <0> 0.0432 33 H11 3.3952 -4.5379 -4.5616 H 1 <0> 0.3748 34 H12 4.1363 -2.5220 -1.2147 H 1 <0> 0.3656 35 H13 1.2070 -0.2290 -3.6796 H 1 <0> 0.3837 36 H14 0.8274 1.4303 -2.8861 H 1 <0> 0.4002 37 H15 1.3691 2.9723 -5.0289 H 1 <0> 0.0746 38 H16 0.1043 3.7516 -4.0485 H 1 <0> 0.0725 39 H17 1.3229 5.3383 -5.3535 H 1 <0> 0.3803 40 H18 0.9602 3.9007 0.6782 H 1 <0> 0.3707 @BOND 1 1 9 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 27 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 9 10 1 16 9 13 1 17 10 11 2 18 10 12 1 19 13 30 1 20 14 15 1 21 14 16 1 22 14 21 1 23 16 17 1 24 16 18 1 25 16 20 1 26 18 19 1 27 18 31 1 28 18 32 1 29 19 33 1 30 20 34 1 31 21 35 1 32 22 23 am 33 22 36 1 34 23 24 2 35 23 25 1 36 25 26 1 37 25 37 1 38 25 38 1 39 26 39 1 40 27 40 1 @MOLECULE ZINC00895247 12 12 0 0 0 SMALL USER_CHARGES 1,4-benzoquinone @ATOM 1 C1 -0.0161 1.3359 0.0094 C.2 1 <0> -0.1446 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1446 3 C3 1.2911 -0.7251 -0.0142 C.2 1 <0> 0.3902 4 O1 1.3076 -1.9394 -0.0201 O.2 1 <0> -0.4132 5 C4 2.5601 0.0308 -0.0228 C.2 1 <0> -0.1446 6 C5 2.5420 1.3707 -0.0163 C.2 1 <0> -0.1446 7 C6 1.2529 2.0918 0.0013 C.2 1 <0> 0.3902 8 O2 1.2364 3.3061 0.0076 O.2 1 <0> -0.4132 9 H1 -0.9586 1.8631 0.0167 H 1 <0> 0.1561 10 H2 -0.9258 -0.5567 0.0083 H 1 <0> 0.1561 11 H3 3.5026 -0.4965 -0.0340 H 1 <0> 0.1561 12 H4 3.4698 1.9234 -0.0219 H 1 <0> 0.1561 @BOND 1 1 7 1 2 1 2 2 3 1 9 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 5 1 8 5 6 2 9 5 11 1 10 6 7 1 11 6 12 1 12 7 8 2 @MOLECULE ZINC35227107 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5267 0.0104 C.3 1 <0> -0.1486 2 C2 1.4212 2.0492 -0.0005 C.3 1 <0> 0.0966 3 H1 1.4136 3.1380 -0.0511 H 1 <0> 0.0557 4 C3 2.1483 1.4844 -1.2247 C.3 1 <0> 0.1379 5 H2 1.6665 1.8455 -2.1333 H 1 <0> 0.1095 6 C4 2.0854 -0.0448 -1.1854 C.3 1 <0> 0.0586 7 H3 2.6027 -0.4072 -0.2971 H 1 <0> 0.0864 8 O1 0.7195 -0.4631 -1.1454 O.3 1 <0> -0.3585 9 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2290 10 C6 -1.4110 -0.5256 -0.0470 C.2 1 <0> 0.4932 11 O2 -1.7449 -1.2996 -0.9278 O.co2 1 <0> -0.6671 12 O3 -2.2202 -0.1735 0.7942 O.co2 1 <0> -0.6727 13 O4 0.6445 -0.4785 1.1870 O.3 1 <0> -0.5508 14 C7 2.7577 -0.6154 -2.4357 C.3 1 <0> 0.0955 15 H4 3.8196 -0.3701 -2.4213 H 1 <0> 0.1008 16 C8 2.5856 -2.1355 -2.4586 C.3 1 <0> 0.0798 17 H5 1.5237 -2.3808 -2.4730 H 1 <0> 0.1241 18 C9 3.2579 -2.7062 -3.7089 C.3 1 <0> 0.0483 19 O5 2.9982 -4.1089 -3.7912 O.3 1 <0> -0.5622 20 O6 3.1892 -2.7008 -1.2931 O.3 1 <0> -0.5379 21 O7 2.1540 -0.0501 -3.6011 O.3 1 <0> -0.5545 22 N1 3.5474 1.9186 -1.2066 N.am 1 <0> -0.7080 23 C10 3.8875 3.1176 -1.7196 C.2 1 <0> 0.5104 24 O8 3.0353 3.8371 -2.1962 O.2 1 <0> -0.5198 25 C11 5.3266 3.5644 -1.7010 C.3 1 <0> 0.0612 26 O9 5.4312 4.8590 -2.2969 O.3 1 <0> -0.5475 27 O10 2.0907 1.6306 1.1906 O.3 1 <0> -0.5477 28 H6 -0.5273 1.8791 0.9078 H 1 <0> 0.0890 29 H7 -0.5443 1.8887 -0.8732 H 1 <0> 0.0845 30 H8 0.6936 -1.4422 1.2489 H 1 <0> 0.3718 31 H9 2.8594 -2.2103 -4.5940 H 1 <0> 0.0626 32 H10 4.3334 -2.5385 -3.6517 H 1 <0> 0.0421 33 H11 3.3952 -4.5379 -4.5616 H 1 <0> 0.3743 34 H12 4.1363 -2.5220 -1.2147 H 1 <0> 0.3632 35 H13 1.2070 -0.2290 -3.6796 H 1 <0> 0.3909 36 H14 4.2289 1.3432 -0.8255 H 1 <0> 0.3984 37 H15 5.6800 3.6089 -0.6708 H 1 <0> 0.0765 38 H16 5.9344 2.8554 -2.2633 H 1 <0> 0.0752 39 H17 6.3320 5.2101 -2.3191 H 1 <0> 0.3836 40 H18 1.6787 1.9483 2.0057 H 1 <0> 0.3761 @BOND 1 1 9 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 27 1 8 4 5 1 9 4 6 1 10 4 22 1 11 6 7 1 12 6 8 1 13 6 14 1 14 8 9 1 15 9 10 1 16 9 13 1 17 10 11 2 18 10 12 1 19 13 30 1 20 14 15 1 21 14 16 1 22 14 21 1 23 16 17 1 24 16 18 1 25 16 20 1 26 18 19 1 27 18 31 1 28 18 32 1 29 19 33 1 30 20 34 1 31 21 35 1 32 22 23 am 33 22 36 1 34 23 24 2 35 23 25 1 36 25 26 1 37 25 37 1 38 25 38 1 39 26 39 1 40 27 40 1 @MOLECULE ZINC03871403 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3490 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6011 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4895 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0998 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3504 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4972 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4545 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2744 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4879 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2822 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1104 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.1424 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0790 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0653 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0819 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0536 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0801 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3503 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1405 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7568 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.1400 22 O3 4.2962 -8.0060 -0.1500 O.2 1 <0> -1.1912 23 O4 2.3681 -9.6254 -0.6030 O.3 1 <0> -1.1958 24 O5 3.5546 -8.4715 -2.5538 O.3 1 <0> -1.1767 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5363 26 O7 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.7328 27 P2 -0.8330 -1.7881 3.1733 P.3 1 <0> 2.1293 28 O8 -0.3413 -2.6057 4.4161 O.2 1 <0> -1.1906 29 O9 0.1664 -0.6150 2.8913 O.3 1 <0> -1.1680 30 O10 -2.2569 -1.2027 3.4635 O.3 1 <0> -1.1756 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8387 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1878 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2213 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0561 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0457 36 H9 0.1132 -6.7179 2.3369 H 1 <0> 0.3710 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3941 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4092 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 36 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC04096305 24 23 0 0 0 SMALL USER_CHARGES (3-amino-3-carboxy-propyl)-dimethyl-sulfonium @ATOM 1 C1 -3.8863 2.3299 -3.8923 C.3 1 <0> -0.3052 2 S1 -3.3198 3.8312 -3.0463 S.3 1 <0> 0.2957 3 C2 -4.8300 4.8145 -2.8390 C.3 1 <0> -0.3075 4 C3 -2.9291 3.2676 -1.3669 C.3 1 <0> -0.3027 5 C4 -1.6590 2.4150 -1.3976 C.3 1 <0> -0.1062 6 C5 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0173 7 H1 -1.2591 2.8006 0.6838 H 1 <0> 0.1364 8 C6 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4522 9 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6190 10 H2 -4.7614 1.9317 -3.3787 H 1 <0> 0.0723 11 H3 -4.1479 2.5702 -4.9228 H 1 <0> 0.0801 12 H4 -3.0901 1.5855 -3.8837 H 1 <0> 0.0826 13 H5 -4.6322 5.6459 -2.1625 H 1 <0> 0.0811 14 H6 -5.1473 5.2016 -3.8073 H 1 <0> 0.0783 15 H7 -5.6179 4.1869 -2.4227 H 1 <0> 0.0720 16 H8 -3.7570 2.6725 -0.9815 H 1 <0> 0.0656 17 H9 -2.7712 4.1316 -0.7213 H 1 <0> 0.0927 18 H10 -0.8311 3.0102 -1.7829 H 1 <0> 0.1117 19 H11 -1.8169 1.5511 -2.0432 H 1 <0> 0.0787 20 H12 -3.2699 1.5281 0.5701 H 1 <0> 0.4184 21 H13 -2.4751 0.2339 -0.1075 H 1 <0> 0.4328 22 O2 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7029 23 N1 -2.3806 1.0343 0.5155 N.4 1 <0> -0.6249 24 H14 -2.1243 0.7012 1.4523 H 1 <0> 0.4350 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 3 13 1 8 3 14 1 9 3 15 1 10 4 5 1 11 4 16 1 12 4 17 1 13 5 6 1 14 5 18 1 15 5 19 1 16 6 7 1 17 6 8 1 18 6 23 1 19 8 9 2 20 8 22 1 21 20 23 1 22 21 23 1 23 23 24 1 @MOLECULE ZINC34660466 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1202 1.2330 -0.3122 C.3 1 <0> -0.1483 2 C2 0.0659 -0.2857 -0.1341 C.3 1 <0> -0.0868 3 H1 0.5593 -0.7683 -0.9777 H 1 <0> 0.0822 4 C3 0.7788 -0.6728 1.1632 C.3 1 <0> -0.1286 5 C4 2.2659 -0.3315 1.0493 C.3 1 <0> 0.1278 6 N1 2.9486 -0.7022 2.2914 N.pl3 1 <0> -0.6971 7 C5 4.3091 -0.4864 2.4242 C.ar 1 <0> 0.5026 8 C6 4.9814 -0.8412 3.6064 C.ar 1 <0> -0.1127 9 C7 6.3629 -0.5977 3.6823 C.ar 1 <0> 0.3090 10 N2 6.9797 -0.0457 2.6422 N.ar 1 <0> -0.5332 11 C8 6.3090 0.2699 1.5546 C.ar 1 <0> 0.3620 12 N3 5.0112 0.0559 1.4349 N.ar 1 <0> -0.5882 13 N4 6.7559 -1.0317 4.9230 N.pl3 1 <0> -0.4938 14 C9 5.6494 -1.5135 5.5568 C.2 1 <0> 0.2546 15 N5 4.6093 -1.4008 4.7826 N.2 1 <0> -0.4636 16 C10 8.1155 -0.9863 5.4668 C.3 1 <0> 0.3219 17 H2 8.7066 -1.7943 5.0357 H 1 <0> 0.1472 18 C11 8.0625 -1.1480 6.9882 C.3 1 <0> 0.0837 19 H3 9.0759 -1.1549 7.3893 H 1 <0> 0.1034 20 C12 7.2811 0.0233 7.5915 C.3 1 <0> 0.0324 21 H4 6.2535 0.0014 7.2288 H 1 <0> 0.0829 22 C13 7.9456 1.3373 7.1694 C.3 1 <0> 0.0489 23 H5 8.9567 1.3806 7.5741 H 1 <0> 0.0831 24 C14 8.0031 1.4030 5.6409 C.3 1 <0> 0.0972 25 H6 6.9901 1.4005 5.2386 H 1 <0> 0.0778 26 O1 8.7165 0.2691 5.1430 O.3 1 <0> -0.3235 27 C15 8.7192 2.6853 5.2120 C.3 1 <0> 0.0932 28 O2 8.6708 2.8046 3.7888 O.3 1 <0> -0.5529 29 O3 7.1841 2.4391 7.6676 O.3 1 <0> -0.5486 30 O4 7.2874 -0.0813 9.0166 O.3 1 <0> -0.5540 31 O5 7.4111 -2.3771 7.3154 O.3 1 <0> -0.5489 32 C16 -1.3937 -0.7397 -0.0689 C.3 1 <0> 0.0798 33 O6 -2.0288 -0.4832 -1.3231 O.3 1 <0> -0.5725 34 H7 1.1600 1.5565 -0.3586 H 1 <0> 0.0595 35 H8 -0.3877 1.5088 -1.2363 H 1 <0> 0.0638 36 H9 -0.3732 1.7156 0.5315 H 1 <0> 0.0525 37 H10 0.3423 -0.1216 1.9961 H 1 <0> 0.0721 38 H11 0.6638 -1.7429 1.3355 H 1 <0> 0.0717 39 H12 2.7025 -0.8826 0.2164 H 1 <0> 0.0710 40 H13 2.3809 0.7387 0.8769 H 1 <0> 0.0745 41 H14 2.4469 -1.0988 3.0207 H 1 <0> 0.4162 42 H15 6.8404 0.7174 0.7277 H 1 <0> 0.2018 43 H16 5.6375 -1.9276 6.5542 H 1 <0> 0.2309 44 H17 8.2271 3.5455 5.6657 H 1 <0> 0.0707 45 H18 9.7586 2.6475 5.5382 H 1 <0> 0.0546 46 H19 9.1066 3.5966 3.4454 H 1 <0> 0.3809 47 H20 7.1031 2.4575 8.6310 H 1 <0> 0.3836 48 H21 6.8096 0.6296 9.4653 H 1 <0> 0.3871 49 H22 7.3421 -2.5450 8.2652 H 1 <0> 0.3999 50 H23 -1.4328 -1.8075 0.1465 H 1 <0> 0.0455 51 H24 -1.9101 -0.1910 0.7187 H 1 <0> 0.0460 52 H25 -2.9586 -0.7468 -1.3543 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 32 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 7 12 ar 17 7 8 ar 18 8 15 1 19 8 9 ar 20 9 10 ar 21 9 13 1 22 10 11 ar 23 11 12 ar 24 11 42 1 25 13 14 1 26 13 16 1 27 14 15 2 28 14 43 1 29 16 17 1 30 16 26 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 31 1 35 20 21 1 36 20 22 1 37 20 30 1 38 22 23 1 39 22 24 1 40 22 29 1 41 24 25 1 42 24 26 1 43 24 27 1 44 27 28 1 45 27 44 1 46 27 45 1 47 28 46 1 48 29 47 1 49 30 48 1 50 31 49 1 51 32 33 1 52 32 50 1 53 32 51 1 54 33 52 1 @MOLECULE ZINC00895494 14 13 0 0 0 SMALL USER_CHARGES trimethyl-oxido-ammonium @ATOM 1 C1 1.3604 1.9672 -0.0004 C.3 1 <0> -0.0146 2 N1 -0.0178 1.4588 0.0101 N.4 1 <0> -0.1298 3 C2 -0.7283 1.9454 -1.1800 C.3 1 <0> -0.0146 4 C3 -0.7054 1.9325 1.2187 C.3 1 <0> -0.0146 5 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.6522 6 H1 1.8706 1.6157 -0.8972 H 1 <0> 0.0967 7 H2 1.3456 3.0571 0.0056 H 1 <0> 0.0820 8 H3 1.8876 1.6062 0.8827 H 1 <0> 0.0966 9 H4 -1.7508 1.5681 -1.1723 H 1 <0> 0.0966 10 H5 -0.7430 3.0353 -1.1740 H 1 <0> 0.0820 11 H6 -0.2181 1.5939 -2.0768 H 1 <0> 0.0966 12 H7 -0.1782 1.5714 2.1017 H 1 <0> 0.0966 13 H8 -0.7201 3.0224 1.2247 H 1 <0> 0.0820 14 H9 -1.7279 1.5552 1.2264 H 1 <0> 0.0966 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE ZINC03871404 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3455 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6044 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4809 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1049 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3205 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4683 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4474 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2772 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4915 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2788 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1282 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.1437 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0832 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0645 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0872 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0410 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0842 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3363 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1412 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7536 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.1401 22 O3 2.5596 -8.7279 1.8983 O.2 1 <0> -1.1937 23 O4 4.3124 -8.8135 0.0367 O.3 1 <0> -1.1944 24 O5 4.8600 -7.6677 2.2576 O.3 1 <0> -1.1746 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5510 26 O7 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.7311 27 P2 -0.1239 -1.5846 -3.3408 P.3 1 <0> 2.1172 28 O8 -1.1161 -2.4558 -4.1840 O.2 1 <0> -1.1933 29 O9 -0.9345 -0.5677 -2.4673 O.3 1 <0> -1.1552 30 O10 0.8308 -0.8005 -4.3042 O.3 1 <0> -1.1730 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8395 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1867 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2134 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0525 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0473 36 H9 -0.0292 -6.7795 -1.6258 H 1 <0> 0.3764 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3933 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4088 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 36 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 31 37 1 40 31 38 1 @MOLECULE ZINC34660468 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2489 1.7688 0.3221 C.3 1 <0> -0.1484 2 C2 -0.1071 0.2548 0.1536 C.3 1 <0> -0.0868 3 H1 0.4274 0.0407 -0.7719 H 1 <0> 0.0821 4 C3 -1.4960 -0.3847 0.1000 C.3 1 <0> -0.1286 5 C4 -2.2303 0.0951 -1.1536 C.3 1 <0> 0.1279 6 N1 -3.5602 -0.5172 -1.2050 N.pl3 1 <0> -0.6971 7 C5 -4.4138 -0.2306 -2.2559 C.ar 1 <0> 0.5026 8 C6 -5.6953 -0.8044 -2.3184 C.ar 1 <0> -0.1128 9 C7 -6.5167 -0.4757 -3.4098 C.ar 1 <0> 0.3091 10 N2 -6.0567 0.3593 -4.3361 N.ar 1 <0> -0.5332 11 C8 -4.8490 0.8730 -4.2359 C.ar 1 <0> 0.3620 12 N3 -4.0429 0.5976 -3.2266 N.ar 1 <0> -0.5881 13 N4 -7.6888 -1.1634 -3.2217 N.pl3 1 <0> -0.4939 14 C9 -7.5656 -1.8718 -2.0636 C.2 1 <0> 0.2546 15 N5 -6.3954 -1.6598 -1.5352 N.2 1 <0> -0.4636 16 C10 -8.8585 -1.1404 -4.1035 C.3 1 <0> 0.3219 17 H2 -9.4157 -0.2172 -3.9442 H 1 <0> 0.1471 18 C11 -9.7572 -2.3396 -3.7909 C.3 1 <0> 0.0837 19 H3 -10.6475 -2.3010 -4.4186 H 1 <0> 0.1034 20 C12 -8.9868 -3.6328 -4.0744 C.3 1 <0> 0.0324 21 H4 -8.1234 -3.6955 -3.4121 H 1 <0> 0.0829 22 C13 -8.5151 -3.6241 -5.5318 C.3 1 <0> 0.0490 23 H5 -9.3803 -3.6114 -6.1946 H 1 <0> 0.0830 24 C14 -7.6643 -2.3752 -5.7771 C.3 1 <0> 0.0972 25 H6 -6.7784 -2.4086 -5.1429 H 1 <0> 0.0778 26 O1 -8.4302 -1.2096 -5.4651 O.3 1 <0> -0.3235 27 C15 -7.2387 -2.3283 -7.2460 C.3 1 <0> 0.0932 28 O2 -6.3502 -1.2278 -7.4495 O.3 1 <0> -0.5529 29 O3 -7.7344 -4.7932 -5.7880 O.3 1 <0> -0.5486 30 O4 -9.8414 -4.7566 -3.8535 O.3 1 <0> -0.5540 31 O5 -10.1411 -2.3029 -2.4149 O.3 1 <0> -0.5489 32 C16 0.6733 -0.3193 1.3378 C.3 1 <0> 0.0798 33 O6 2.0084 0.1897 1.3201 O.3 1 <0> -0.5724 34 H7 0.7406 2.2244 0.3603 H 1 <0> 0.0638 35 H8 -0.8048 2.1778 -0.5215 H 1 <0> 0.0595 36 H9 -0.7834 1.9829 1.2476 H 1 <0> 0.0527 37 H10 -1.3956 -1.4696 0.0693 H 1 <0> 0.0714 38 H11 -2.0628 -0.0971 0.9855 H 1 <0> 0.0724 39 H12 -2.3308 1.1800 -1.1230 H 1 <0> 0.0746 40 H13 -1.6635 -0.1925 -2.0391 H 1 <0> 0.0708 41 H14 -3.8425 -1.1234 -0.5023 H 1 <0> 0.4162 42 H15 -4.5058 1.5479 -5.0061 H 1 <0> 0.2018 43 H16 -8.3269 -2.5142 -1.6462 H 1 <0> 0.2309 44 H17 -6.7323 -3.2574 -7.5074 H 1 <0> 0.0707 45 H18 -8.1198 -2.2051 -7.8758 H 1 <0> 0.0546 46 H19 -6.0392 -1.1366 -8.3606 H 1 <0> 0.3809 47 H20 -8.2109 -5.6229 -5.6478 H 1 <0> 0.3837 48 H21 -9.4176 -5.6107 -4.0147 H 1 <0> 0.3871 49 H22 -10.7129 -3.0350 -2.1464 H 1 <0> 0.3999 50 H23 0.1862 -0.0294 2.2688 H 1 <0> 0.0462 51 H24 0.6979 -1.4066 1.2639 H 1 <0> 0.0453 52 H25 2.5620 -0.1331 2.0443 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 4 1 7 2 32 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 5 40 1 14 6 7 1 15 6 41 1 16 7 12 ar 17 7 8 ar 18 8 15 1 19 8 9 ar 20 9 10 ar 21 9 13 1 22 10 11 ar 23 11 12 ar 24 11 42 1 25 13 14 1 26 13 16 1 27 14 15 2 28 14 43 1 29 16 17 1 30 16 26 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 31 1 35 20 21 1 36 20 22 1 37 20 30 1 38 22 23 1 39 22 24 1 40 22 29 1 41 24 25 1 42 24 26 1 43 24 27 1 44 27 28 1 45 27 44 1 46 27 45 1 47 28 46 1 48 29 47 1 49 30 48 1 50 31 49 1 51 32 33 1 52 32 50 1 53 32 51 1 54 33 52 1 @MOLECULE ZINC00895256 10 9 0 0 0 SMALL USER_CHARGES propanal @ATOM 1 C1 -1.3650 2.9037 1.2060 C.3 1 <0> -0.1486 2 C2 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1884 3 C3 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3420 4 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4637 5 H1 -0.5486 3.6203 1.1164 H 1 <0> 0.0637 6 H2 -2.3163 3.4358 1.2134 H 1 <0> 0.0670 7 H3 -1.2556 2.3422 2.1338 H 1 <0> 0.0588 8 H4 -1.4300 2.4543 -0.8323 H 1 <0> 0.0885 9 H5 -2.1459 1.2225 0.1084 H 1 <0> 0.0842 10 H6 0.9136 1.7561 0.0028 H 1 <0> 0.0965 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 2 9 3 10 1 @MOLECULE ZINC03940374 22 21 0 0 0 SMALL USER_CHARGES 2,3,4,5-tetrahydroxyhexanedioic acid @ATOM 1 C1 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0711 2 H1 2.1405 0.0421 -1.2675 H 1 <0> 0.1105 3 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0712 4 H2 1.1856 2.6471 0.0050 H 1 <0> 0.1106 5 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0362 6 H3 3.0180 1.6389 1.2773 H 1 <0> 0.1065 7 C4 1.2635 1.4323 2.4744 C.2 1 <0> 0.4525 8 O1 0.8503 0.5377 3.1735 O.co2 1 <0> -0.6381 9 O2 2.2968 -0.2943 1.1706 O.3 1 <0> -0.5517 10 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5436 11 C5 1.2625 1.5752 -2.5002 C.3 1 <0> 0.0362 12 H4 0.3080 1.0503 -2.5398 H 1 <0> 0.1065 13 C6 2.0626 1.2568 -3.7369 C.2 1 <0> 0.4525 14 O4 2.4758 2.1515 -4.4360 O.co2 1 <0> -0.6382 15 O5 1.0293 2.9834 -2.4331 O.3 1 <0> -0.5517 16 O6 3.3371 1.7263 -1.2698 O.3 1 <0> -0.5435 17 H5 1.4895 -0.8253 1.1328 H 1 <0> 0.3634 18 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.3613 19 H7 1.8365 3.5144 -2.3953 H 1 <0> 0.3634 20 H8 3.3240 2.6932 -1.2645 H 1 <0> 0.3613 21 O7 1.0099 2.7098 2.7993 O.co2 1 <0> -0.7682 22 O8 2.3162 -0.0206 -4.0618 O.co2 1 <0> -0.7681 @BOND 1 1 2 1 2 1 3 1 3 1 11 1 4 1 16 1 5 3 4 1 6 3 5 1 7 3 10 1 8 5 6 1 9 5 7 1 10 5 9 1 11 7 8 2 12 7 21 1 13 9 17 1 14 10 18 1 15 11 12 1 16 11 13 1 17 11 15 1 18 13 14 2 19 13 22 1 20 15 19 1 21 16 20 1 @MOLECULE ZINC40164432 98 99 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9562 -1.4966 2.1293 C.3 1 <0> -0.1234 2 C2 -0.9286 -1.4525 1.0279 C.2 1 <0> -0.1030 3 C3 -1.1939 -0.7252 -0.0443 C.2 1 <0> -0.0964 4 C4 -0.2573 -0.5863 -1.2091 C.3 1 <0> -0.0163 5 C5 0.7942 -1.6972 -1.1746 C.3 1 <0> -0.1020 6 C6 1.4068 -1.7451 0.2305 C.3 1 <0> 0.1027 7 H1 1.7382 -0.7477 0.5196 H 1 <0> 0.0605 8 C7 0.3411 -2.2318 1.2123 C.3 1 <0> -0.1144 9 O1 2.5194 -2.6417 0.2387 O.3 1 <0> -0.5660 10 C8 -1.0521 -0.6805 -2.5130 C.3 1 <0> -0.1369 11 C9 0.4395 0.7740 -1.1402 C.3 1 <0> -0.1413 12 C10 -2.4329 -0.0384 -0.0968 C.2 1 <0> -0.0976 13 C11 -3.5975 -0.7268 0.0338 C.2 1 <0> -0.1166 14 C12 -4.8193 -0.0347 0.1010 C.2 1 <0> -0.0778 15 C13 -5.9889 -0.7260 0.2321 C.2 1 <0> -0.1260 16 C14 -7.2072 -0.0360 0.2991 C.2 1 <0> -0.1173 17 C15 -8.3870 -0.7334 0.4313 C.2 1 <0> -0.1151 18 C16 -9.6039 -0.0442 0.4982 C.2 1 <0> -0.0843 19 C17 -10.7846 -0.7421 0.6306 C.2 1 <0> -0.1221 20 C18 -12.0010 -0.0531 0.6975 C.2 1 <0> -0.1195 21 C19 -13.1817 -0.7510 0.8298 C.2 1 <0> -0.1171 22 C20 -14.3985 -0.0618 0.8967 C.2 1 <0> -0.1246 23 C21 -15.5784 -0.7592 1.0290 C.2 1 <0> -0.0822 24 C22 -15.5599 -2.2644 1.1017 C.3 1 <0> -0.1271 25 C23 -16.7967 -0.0692 1.0960 C.2 1 <0> -0.1170 26 C24 -17.9663 -0.7605 1.2271 C.2 1 <0> -0.1144 27 C25 -19.1881 -0.0685 1.2943 C.2 1 <0> -0.1300 28 C26 -20.3526 -0.7568 1.4248 C.2 1 <0> -0.0745 29 C27 -20.3342 -2.2619 1.4976 C.3 1 <0> -0.1284 30 C28 -21.5847 -0.0590 1.4925 C.2 1 <0> -0.1296 31 C29 -22.7300 -0.7359 1.6209 C.2 1 <0> -0.1168 32 C30 -24.0398 0.0060 1.6929 C.3 1 <0> -0.0160 33 H2 -23.8523 1.0775 1.6245 H 1 <0> 0.0852 34 C31 -24.7129 -0.2988 2.9991 C.2 1 <0> -0.0912 35 C32 -25.7085 -1.1159 3.1286 C.2 1 <0> -0.1962 36 C33 -26.3349 -1.8652 1.9892 C.3 1 <0> 0.1371 37 H3 -27.2763 -1.3879 1.7169 H 1 <0> 0.0647 38 C34 -25.3977 -1.8651 0.7796 C.3 1 <0> -0.1027 39 C35 -24.9332 -0.4280 0.5289 C.3 1 <0> -0.0519 40 C36 -26.1481 0.4977 0.4401 C.3 1 <0> -0.1480 41 C37 -24.1398 -0.3691 -0.7781 C.3 1 <0> -0.1409 42 O2 -26.5862 -3.2136 2.3903 O.3 1 <0> -0.5638 43 C38 -24.1975 0.3887 4.2371 C.3 1 <0> -0.1254 44 C39 -9.6223 1.4609 0.4255 C.3 1 <0> -0.1265 45 C40 -4.8378 1.4704 0.0282 C.3 1 <0> -0.1276 46 H4 -1.5549 -2.0494 2.9787 H 1 <0> 0.0570 47 H5 -2.2000 -0.4805 2.4396 H 1 <0> 0.0676 48 H6 -2.8569 -1.9916 1.7663 H 1 <0> 0.0723 49 H7 0.3237 -2.6539 -1.4016 H 1 <0> 0.0714 50 H8 1.5736 -1.4864 -1.9068 H 1 <0> 0.0754 51 H9 0.7005 -2.1006 2.2330 H 1 <0> 0.0747 52 H10 0.1454 -3.2890 1.0333 H 1 <0> 0.0843 53 H11 2.9550 -2.7201 1.0985 H 1 <0> 0.3785 54 H12 -1.7238 0.1743 -2.5917 H 1 <0> 0.0596 55 H13 -0.3642 -0.6811 -3.3586 H 1 <0> 0.0584 56 H14 -1.6345 -1.6019 -2.5178 H 1 <0> 0.0564 57 H15 1.0022 0.8473 -0.2095 H 1 <0> 0.0565 58 H16 1.1202 0.8768 -1.9853 H 1 <0> 0.0602 59 H17 -0.3073 1.5671 -1.1766 H 1 <0> 0.0577 60 H18 -2.4514 1.0318 -0.2405 H 1 <0> 0.1202 61 H19 -3.5842 -1.8054 0.0859 H 1 <0> 0.1159 62 H20 -5.9757 -1.8047 0.2842 H 1 <0> 0.1139 63 H21 -7.2204 1.0427 0.2469 H 1 <0> 0.1223 64 H22 -8.3738 -1.8121 0.4835 H 1 <0> 0.1155 65 H23 -10.7714 -1.8208 0.6827 H 1 <0> 0.1150 66 H24 -12.0142 1.0255 0.6453 H 1 <0> 0.1174 67 H25 -13.1685 -1.8297 0.8820 H 1 <0> 0.1174 68 H26 -14.4118 1.0168 0.8446 H 1 <0> 0.1150 69 H27 -15.4706 -2.5768 2.1422 H 1 <0> 0.0714 70 H28 -16.4848 -2.6598 0.6817 H 1 <0> 0.0672 71 H29 -14.7110 -2.6452 0.5339 H 1 <0> 0.0694 72 H30 -16.8099 1.0095 1.0438 H 1 <0> 0.1151 73 H31 -17.9530 -1.8392 1.2792 H 1 <0> 0.1219 74 H32 -19.2013 1.0102 1.2421 H 1 <0> 0.1141 75 H33 -20.2449 -2.5743 2.5380 H 1 <0> 0.0715 76 H34 -21.2590 -2.6574 1.0775 H 1 <0> 0.0674 77 H35 -19.4853 -2.6428 0.9297 H 1 <0> 0.0691 78 H36 -21.5980 1.0197 1.4404 H 1 <0> 0.1139 79 H37 -22.7168 -1.8146 1.6731 H 1 <0> 0.1181 80 H38 -26.1133 -1.2681 4.1182 H 1 <0> 0.1077 81 H39 -24.5348 -2.4987 0.9847 H 1 <0> 0.0746 82 H40 -25.9295 -2.2373 -0.0960 H 1 <0> 0.0725 83 H41 -25.8133 1.5220 0.2768 H 1 <0> 0.0575 84 H42 -26.7825 0.1861 -0.3897 H 1 <0> 0.0593 85 H43 -26.7142 0.4443 1.3701 H 1 <0> 0.0602 86 H44 -23.2812 -1.0374 -0.7123 H 1 <0> 0.0608 87 H45 -24.7787 -0.6787 -1.6052 H 1 <0> 0.0575 88 H46 -23.7944 0.6507 -0.9478 H 1 <0> 0.0579 89 H47 -27.1818 -3.2941 3.1479 H 1 <0> 0.3779 90 H48 -24.7293 1.3296 4.3782 H 1 <0> 0.0677 91 H49 -24.3587 -0.2533 5.1030 H 1 <0> 0.0630 92 H50 -23.1315 0.5871 4.1253 H 1 <0> 0.0655 93 H51 -9.7116 1.7733 -0.6150 H 1 <0> 0.0712 94 H52 -10.4712 1.8418 0.9933 H 1 <0> 0.0691 95 H53 -8.6975 1.8564 0.8455 H 1 <0> 0.0669 96 H54 -4.9270 1.7828 -1.0122 H 1 <0> 0.0713 97 H55 -5.6867 1.8512 0.5960 H 1 <0> 0.0685 98 H56 -3.9129 1.8658 0.4482 H 1 <0> 0.0675 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 49 1 14 5 50 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 51 1 19 8 52 1 20 9 53 1 21 10 54 1 22 10 55 1 23 10 56 1 24 11 57 1 25 11 58 1 26 11 59 1 27 12 13 2 28 12 60 1 29 13 14 1 30 13 61 1 31 14 15 2 32 14 45 1 33 15 16 1 34 15 62 1 35 16 17 2 36 16 63 1 37 17 18 1 38 17 64 1 39 18 19 2 40 18 44 1 41 19 20 1 42 19 65 1 43 20 21 2 44 20 66 1 45 21 22 1 46 21 67 1 47 22 23 2 48 22 68 1 49 23 24 1 50 23 25 1 51 24 69 1 52 24 70 1 53 24 71 1 54 25 26 2 55 25 72 1 56 26 27 1 57 26 73 1 58 27 28 2 59 27 74 1 60 28 29 1 61 28 30 1 62 29 75 1 63 29 76 1 64 29 77 1 65 30 31 2 66 30 78 1 67 31 32 1 68 31 79 1 69 32 33 1 70 32 39 1 71 32 34 1 72 34 35 2 73 34 43 1 74 35 36 1 75 35 80 1 76 36 37 1 77 36 38 1 78 36 42 1 79 38 39 1 80 38 81 1 81 38 82 1 82 39 40 1 83 39 41 1 84 40 83 1 85 40 84 1 86 40 85 1 87 41 86 1 88 41 87 1 89 41 88 1 90 42 89 1 91 43 90 1 92 43 91 1 93 43 92 1 94 44 93 1 95 44 94 1 96 44 95 1 97 45 96 1 98 45 97 1 99 45 98 1 @MOLECULE ZINC13507227 40 39 0 0 0 SMALL USER_CHARGES (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienal @ATOM 1 C1 -4.7345 3.0272 -3.2750 C.3 1 <0> -0.1285 2 C2 -5.2468 1.6207 -3.4492 C.2 1 <0> -0.1311 3 C3 -4.4361 0.6733 -3.8505 C.2 1 <0> -0.1700 4 C4 -2.9556 0.9385 -3.9455 C.3 1 <0> -0.0908 5 C5 -2.1923 -0.1562 -3.1973 C.3 1 <0> -0.0849 6 C6 -0.7119 0.1091 -3.2923 C.2 1 <0> -0.1196 7 C7 -0.1097 0.8035 -2.3589 C.2 1 <0> -0.1681 8 C8 -0.9166 1.4554 -1.2658 C.3 1 <0> -0.0914 9 C9 -0.4939 0.8850 0.0895 C.3 1 <0> -0.1040 10 C10 -1.3009 1.5369 1.1827 C.2 1 <0> -0.0300 11 C11 -2.4078 0.9464 1.6377 C.2 1 <0> -0.2655 12 C12 -2.8378 -0.3335 1.0754 C.2 1 <0> 0.3618 13 O1 -3.8441 -0.8704 1.4891 O.2 1 <0> -0.4642 14 C13 -0.8579 2.8557 1.7620 C.3 1 <0> -0.1330 15 C14 0.0758 -0.4246 -4.4610 C.3 1 <0> -0.1196 16 C15 -6.6919 1.3042 -3.1618 C.3 1 <0> -0.1193 17 H1 -3.7024 3.0834 -3.6211 H 1 <0> 0.0703 18 H2 -5.3506 3.7130 -3.8566 H 1 <0> 0.0659 19 H3 -4.7799 3.3025 -2.2213 H 1 <0> 0.0629 20 H4 -4.8286 -0.2980 -4.1133 H 1 <0> 0.1083 21 H5 -2.7308 1.9076 -3.5000 H 1 <0> 0.0766 22 H6 -2.6535 0.9412 -4.9928 H 1 <0> 0.0692 23 H7 -2.4171 -1.1253 -3.6428 H 1 <0> 0.0705 24 H8 -2.4945 -0.1589 -2.1500 H 1 <0> 0.0715 25 H9 0.9651 0.9089 -2.3728 H 1 <0> 0.1110 26 H10 -1.9760 1.2575 -1.4288 H 1 <0> 0.0777 27 H11 -0.7420 2.5313 -1.2776 H 1 <0> 0.0758 28 H12 -0.6685 -0.1908 0.1014 H 1 <0> 0.0791 29 H13 0.5655 1.0830 0.2526 H 1 <0> 0.0833 30 H14 -2.9861 1.4136 2.4211 H 1 <0> 0.1295 31 H15 -2.2595 -0.8007 0.2920 H 1 <0> 0.0946 32 H16 -1.3069 3.6710 1.1947 H 1 <0> 0.0811 33 H17 -1.1744 2.9199 2.8030 H 1 <0> 0.0728 34 H18 0.2282 2.9301 1.7072 H 1 <0> 0.0736 35 H19 0.4541 -1.4182 -4.2208 H 1 <0> 0.0668 36 H20 -0.5695 -0.4836 -5.3374 H 1 <0> 0.0642 37 H21 0.9124 0.2421 -4.6700 H 1 <0> 0.0628 38 H22 -6.8002 1.0194 -2.1152 H 1 <0> 0.0678 39 H23 -7.3037 2.1833 -3.3643 H 1 <0> 0.0608 40 H24 -7.0170 0.4809 -3.7979 H 1 <0> 0.0619 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 2 30 12 31 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 @MOLECULE ZINC13507228 40 39 0 0 0 SMALL USER_CHARGES (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal @ATOM 1 C1 3.1335 -2.6035 -3.8014 C.3 1 <0> -0.1218 2 C2 2.3805 -2.7859 -5.0940 C.2 1 <0> -0.1324 3 C3 1.0802 -2.6288 -5.1224 C.2 1 <0> -0.1681 4 C4 0.3216 -2.3934 -3.8417 C.3 1 <0> -0.0886 5 C5 -0.4419 -1.0709 -3.9369 C.3 1 <0> -0.0795 6 C6 -1.2005 -0.8356 -2.6563 C.2 1 <0> -0.1201 7 C7 -0.6728 -0.1022 -1.7076 C.2 1 <0> -0.1689 8 C8 -1.3744 0.0322 -0.3807 C.3 1 <0> -0.0881 9 C9 -0.4364 -0.4200 0.7403 C.3 1 <0> -0.1023 10 C10 -1.1380 -0.2856 2.0672 C.2 1 <0> -0.0298 11 C11 -1.7643 -1.3366 2.6004 C.2 1 <0> -0.2659 12 C12 -1.7696 -2.6189 1.8969 C.2 1 <0> 0.3618 13 O1 -2.3389 -3.5744 2.3817 O.2 1 <0> -0.4649 14 C13 -1.1325 1.0356 2.7920 C.3 1 <0> -0.1333 15 C14 -2.5663 -1.4438 -2.4669 C.3 1 <0> -0.1217 16 C15 3.1232 -3.1492 -6.3539 C.3 1 <0> -0.1188 17 H1 3.1086 -3.5327 -3.2322 H 1 <0> 0.0657 18 H2 4.1681 -2.3377 -4.0180 H 1 <0> 0.0610 19 H3 2.6683 -1.8081 -3.2191 H 1 <0> 0.0672 20 H4 0.5520 -2.6679 -6.0636 H 1 <0> 0.1079 21 H5 1.0217 -2.3496 -3.0075 H 1 <0> 0.0735 22 H6 -0.3834 -3.2092 -3.6819 H 1 <0> 0.0717 23 H7 -1.1420 -1.1148 -4.7712 H 1 <0> 0.0688 24 H8 0.2631 -0.2551 -4.0967 H 1 <0> 0.0676 25 H9 0.2650 0.4060 -1.8765 H 1 <0> 0.1103 26 H10 -2.2696 -0.5897 -0.3784 H 1 <0> 0.0735 27 H11 -1.6549 1.0734 -0.2219 H 1 <0> 0.0745 28 H12 -0.1559 -1.4613 0.5814 H 1 <0> 0.0797 29 H13 0.4588 0.2018 0.7380 H 1 <0> 0.0833 30 H14 -2.2671 -1.2403 3.5514 H 1 <0> 0.1298 31 H15 -1.2668 -2.7153 0.9460 H 1 <0> 0.0957 32 H16 -1.9963 1.6237 2.4820 H 1 <0> 0.0814 33 H17 -1.1789 0.8606 3.8669 H 1 <0> 0.0730 34 H18 -0.2183 1.5782 2.5514 H 1 <0> 0.0737 35 H19 -3.3016 -0.6507 -2.3310 H 1 <0> 0.0672 36 H20 -2.8263 -2.0337 -3.3458 H 1 <0> 0.0618 37 H21 -2.5587 -2.0869 -1.5868 H 1 <0> 0.0653 38 H22 2.4170 -3.2374 -7.1794 H 1 <0> 0.0602 39 H23 3.8534 -2.3727 -6.5819 H 1 <0> 0.0639 40 H24 3.6366 -4.1002 -6.2117 H 1 <0> 0.0661 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 2 30 12 31 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 @MOLECULE ZINC13507230 40 39 0 0 0 SMALL USER_CHARGES (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienal @ATOM 1 C1 -2.0482 0.5239 6.0585 C.3 1 <0> -0.1284 2 C2 -1.6074 -0.9143 5.9678 C.2 1 <0> -0.1313 3 C3 -2.2852 -1.7621 5.2344 C.2 1 <0> -0.1693 4 C4 -3.3805 -1.2653 4.3264 C.3 1 <0> -0.0906 5 C5 -3.1640 -1.8181 2.9163 C.3 1 <0> -0.0843 6 C6 -4.2592 -1.3212 2.0082 C.2 1 <0> -0.1203 7 C7 -4.0902 -0.2194 1.3202 C.2 1 <0> -0.1677 8 C8 -2.8620 0.6257 1.5406 C.3 1 <0> -0.0904 9 C9 -2.0603 0.7092 0.2402 C.3 1 <0> -0.0932 10 C10 -0.8321 1.5542 0.4606 C.2 1 <0> -0.0302 11 C11 0.3305 0.9747 0.7668 C.2 1 <0> -0.2657 12 C12 1.5238 1.7945 0.9748 C.2 1 <0> 0.3629 13 O1 2.5818 1.2673 1.2482 O.2 1 <0> -0.4655 14 C13 -0.9168 3.0536 0.3354 C.3 1 <0> -0.1436 15 C14 -5.5490 -2.0920 1.8917 C.3 1 <0> -0.1195 16 C15 -0.3868 -1.3772 6.7208 C.3 1 <0> -0.1191 17 H1 -2.9952 0.6475 5.5331 H 1 <0> 0.0702 18 H2 -2.1749 0.7998 7.1054 H 1 <0> 0.0657 19 H3 -1.2935 1.1647 5.6027 H 1 <0> 0.0630 20 H4 -2.0591 -2.8172 5.2805 H 1 <0> 0.1079 21 H5 -3.3614 -0.1759 4.2964 H 1 <0> 0.0765 22 H6 -4.3461 -1.6015 4.7041 H 1 <0> 0.0684 23 H7 -3.1831 -2.9075 2.9462 H 1 <0> 0.0690 24 H8 -2.1984 -1.4819 2.5385 H 1 <0> 0.0741 25 H9 -4.8310 0.0834 0.5950 H 1 <0> 0.1099 26 H10 -2.2460 0.1753 2.3190 H 1 <0> 0.0792 27 H11 -3.1609 1.6278 1.8482 H 1 <0> 0.0737 28 H12 -2.6763 1.1595 -0.5381 H 1 <0> 0.0801 29 H13 -1.7614 -0.2929 -0.0673 H 1 <0> 0.0768 30 H14 0.3911 -0.0998 0.8565 H 1 <0> 0.1281 31 H15 1.4631 2.8690 0.8851 H 1 <0> 0.0961 32 H16 -0.7092 3.3445 -0.6943 H 1 <0> 0.0836 33 H17 -1.9175 3.3854 0.6120 H 1 <0> 0.0763 34 H18 -0.1848 3.5155 0.9980 H 1 <0> 0.0744 35 H19 -5.4640 -2.8230 1.0877 H 1 <0> 0.0663 36 H20 -5.7508 -2.6068 2.8310 H 1 <0> 0.0640 37 H21 -6.3651 -1.4035 1.6721 H 1 <0> 0.0626 38 H22 0.4952 -1.2575 6.0917 H 1 <0> 0.0678 39 H23 -0.2709 -0.7815 7.6262 H 1 <0> 0.0608 40 H24 -0.5020 -2.4274 6.9890 H 1 <0> 0.0616 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 2 30 12 31 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 @MOLECULE ZINC13507232 42 41 0 0 0 SMALL USER_CHARGES (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol @ATOM 1 C1 -5.5548 5.1375 -4.4959 C.3 1 <0> -0.1211 2 C2 -5.7885 4.9537 -3.0185 C.2 1 <0> -0.1327 3 C3 -4.9078 4.3128 -2.2908 C.2 1 <0> -0.1684 4 C4 -3.7285 3.6449 -2.9497 C.3 1 <0> -0.0879 5 C5 -3.6533 2.1842 -2.5010 C.3 1 <0> -0.0828 6 C6 -2.4740 1.5163 -3.1599 C.2 1 <0> -0.1241 7 C7 -1.3220 1.4596 -2.5388 C.2 1 <0> -0.1650 8 C8 -1.1481 2.1476 -1.2094 C.3 1 <0> -0.0919 9 C9 -0.8752 1.1023 -0.1260 C.3 1 <0> -0.0859 10 C10 -0.7013 1.7903 1.2035 C.2 1 <0> -0.1126 11 C11 0.4967 2.1195 1.6189 C.2 1 <0> -0.1662 12 C12 1.6836 1.9508 0.7058 C.3 1 <0> 0.1010 13 O1 2.5016 3.1209 0.7668 O.3 1 <0> -0.5706 14 C13 -1.9056 2.0997 2.0550 C.3 1 <0> -0.1186 15 C14 -2.6199 0.9137 -4.5335 C.3 1 <0> -0.1184 16 C15 -7.0355 5.5073 -2.3784 C.3 1 <0> -0.1188 17 H1 -5.8964 4.2513 -5.0308 H 1 <0> 0.0658 18 H2 -6.1083 6.0089 -4.8457 H 1 <0> 0.0615 19 H3 -4.4906 5.2851 -4.6798 H 1 <0> 0.0655 20 H4 -5.0269 4.2630 -1.2185 H 1 <0> 0.1074 21 H5 -2.8120 4.1607 -2.6632 H 1 <0> 0.0689 22 H6 -3.8456 3.6868 -4.0326 H 1 <0> 0.0720 23 H7 -4.5698 1.6684 -2.7875 H 1 <0> 0.0682 24 H8 -3.5362 2.1423 -1.4181 H 1 <0> 0.0742 25 H9 -0.4969 0.9198 -2.9795 H 1 <0> 0.1073 26 H10 -2.0566 2.6974 -0.9632 H 1 <0> 0.0777 27 H11 -0.3084 2.8402 -1.2658 H 1 <0> 0.0712 28 H12 -1.7150 0.4097 -0.0695 H 1 <0> 0.0727 29 H13 0.0332 0.5526 -0.3721 H 1 <0> 0.0702 30 H14 0.6337 2.5118 2.6158 H 1 <0> 0.1145 31 H15 2.2647 1.0844 1.0217 H 1 <0> 0.0503 32 H16 1.3371 1.8025 -0.3169 H 1 <0> 0.0578 33 H17 3.2860 3.0823 0.2025 H 1 <0> 0.3805 34 H18 -2.1047 1.2604 2.7214 H 1 <0> 0.0676 35 H19 -1.7124 2.9949 2.6461 H 1 <0> 0.0646 36 H20 -2.7707 2.2675 1.4136 H 1 <0> 0.0661 37 H21 -2.9269 -0.1282 -4.4424 H 1 <0> 0.0656 38 H22 -3.3732 1.4666 -5.0947 H 1 <0> 0.0628 39 H23 -1.6653 0.9667 -5.0568 H 1 <0> 0.0616 40 H24 -6.8473 6.5251 -2.0367 H 1 <0> 0.0653 41 H25 -7.8462 5.5126 -3.1069 H 1 <0> 0.0632 42 H26 -7.3147 4.8845 -1.5285 H 1 <0> 0.0617 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 1 30 12 31 1 31 12 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 @MOLECULE ZINC13507234 42 41 0 0 0 SMALL USER_CHARGES (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol @ATOM 1 C1 2.4461 -1.7681 -4.1920 C.3 1 <0> -0.1214 2 C2 2.3461 -1.3184 -5.6269 C.2 1 <0> -0.1328 3 C3 1.2380 -0.7762 -6.0676 C.2 1 <0> -0.1677 4 C4 0.0205 -0.7233 -5.1811 C.3 1 <0> -0.0877 5 C5 -0.3680 0.7360 -4.9348 C.3 1 <0> -0.0783 6 C6 -1.5855 0.7889 -4.0483 C.2 1 <0> -0.1241 7 C7 -1.4473 0.9338 -2.7537 C.2 1 <0> -0.1658 8 C8 -2.6559 0.8744 -1.8555 C.3 1 <0> -0.0890 9 C9 -2.5071 -0.2921 -0.8767 C.3 1 <0> -0.0839 10 C10 -3.7157 -0.3515 0.0215 C.2 1 <0> -0.1129 11 C11 -3.7002 0.2567 1.1816 C.2 1 <0> -0.1658 12 C12 -2.5350 1.1361 1.5558 C.3 1 <0> 0.1008 13 O1 -3.0206 2.3543 2.1233 O.3 1 <0> -0.5706 14 C13 -4.9422 -1.1107 -0.4150 C.3 1 <0> -0.1186 15 C14 -2.9620 0.6752 -4.6510 C.3 1 <0> -0.1190 16 C15 3.5208 -1.4923 -6.5547 C.3 1 <0> -0.1186 17 H1 2.0337 -2.7726 -4.0965 H 1 <0> 0.0654 18 H2 3.4920 -1.7741 -3.8852 H 1 <0> 0.0610 19 H3 1.8849 -1.0830 -3.5566 H 1 <0> 0.0667 20 H4 1.1970 -0.3672 -7.0663 H 1 <0> 0.1078 21 H5 0.2428 -1.2057 -4.2293 H 1 <0> 0.0726 22 H6 -0.8058 -1.2421 -5.6672 H 1 <0> 0.0708 23 H7 -0.5903 1.2184 -5.8866 H 1 <0> 0.0681 24 H8 0.4583 1.2548 -4.4487 H 1 <0> 0.0664 25 H9 -0.4671 1.0959 -2.3300 H 1 <0> 0.1066 26 H10 -3.5511 0.7293 -2.4602 H 1 <0> 0.0734 27 H11 -2.7409 1.8075 -1.2985 H 1 <0> 0.0697 28 H12 -2.4220 -1.2252 -1.4337 H 1 <0> 0.0728 29 H13 -1.6118 -0.1470 -0.2720 H 1 <0> 0.0702 30 H14 -4.5224 0.1279 1.8699 H 1 <0> 0.1148 31 H15 -1.9095 0.6200 2.2842 H 1 <0> 0.0505 32 H16 -1.9473 1.3589 0.6653 H 1 <0> 0.0578 33 H17 -2.3236 2.9701 2.3881 H 1 <0> 0.3806 34 H18 -4.8681 -2.1449 -0.0789 H 1 <0> 0.0677 35 H19 -5.8288 -0.6498 0.0204 H 1 <0> 0.0647 36 H20 -5.0168 -1.0864 -1.5021 H 1 <0> 0.0663 37 H21 -3.5618 1.5346 -4.3518 H 1 <0> 0.0660 38 H22 -2.8817 0.6488 -5.7377 H 1 <0> 0.0600 39 H23 -3.4380 -0.2402 -4.2995 H 1 <0> 0.0656 40 H24 3.2628 -1.1117 -7.5429 H 1 <0> 0.0602 41 H25 4.3764 -0.9409 -6.1649 H 1 <0> 0.0638 42 H26 3.7729 -2.5503 -6.6273 H 1 <0> 0.0660 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 5 1 10 4 21 1 11 4 22 1 12 5 6 1 13 5 23 1 14 5 24 1 15 6 7 2 16 6 15 1 17 7 8 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 10 1 23 9 28 1 24 9 29 1 25 10 11 2 26 10 14 1 27 11 12 1 28 11 30 1 29 12 13 1 30 12 31 1 31 12 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 @MOLECULE ZINC00151786 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3936 0.0097 C.ar 1 <0> -0.0864 2 C2 1.1671 2.0984 0.0022 C.ar 1 <0> -0.1039 3 C3 2.3859 1.4166 -0.0136 C.ar 1 <0> -0.0966 4 C4 2.4055 0.0201 -0.0217 C.ar 1 <0> -0.1035 5 C5 1.2222 -0.6858 -0.0138 C.ar 1 <0> -0.0765 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2115 7 C7 -1.2647 -0.7590 0.0105 C.2 1 <0> 0.3878 8 O1 -1.2480 -1.9710 0.0039 O.2 1 <0> -0.4757 9 C8 3.6558 2.1734 -0.0221 C.2 1 <0> 0.5159 10 O2 3.6389 3.3958 -0.0154 O.co2 1 <0> -0.6813 11 O3 4.7228 1.5769 -0.0359 O.co2 1 <0> -0.6806 12 H1 -0.9593 1.9209 0.0260 H 1 <0> 0.1244 13 H2 1.1525 3.1783 0.0081 H 1 <0> 0.1330 14 H3 3.3483 -0.5065 -0.0346 H 1 <0> 0.1323 15 H4 1.2375 -1.7657 -0.0204 H 1 <0> 0.1246 16 H5 -2.2073 -0.2320 0.0227 H 1 <0> 0.0980 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 8 2 14 7 16 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC02043461 20 20 0 0 0 SMALL USER_CHARGES (E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid @ATOM 1 C1 0.0389 -2.7871 -0.0056 C.ar 1 <0> -0.1477 2 C2 0.0417 -2.1166 1.1954 C.ar 1 <0> -0.0895 3 C3 0.0233 -0.7163 1.2141 C.ar 1 <0> -0.0665 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1235 5 C5 -0.0057 -0.6920 -1.1980 C.ar 1 <0> -0.1705 6 C6 0.0179 -2.0796 -1.2039 C.ar 1 <0> 0.1030 7 O1 0.0154 -2.7500 -2.3841 O.3 1 <0> -0.4990 8 O2 -0.0163 1.3526 0.0095 O.3 1 <0> -0.4901 9 C7 0.0256 0.0037 2.4920 C.2 1 <0> -0.1122 10 C8 0.0460 -0.6848 3.6563 C.2 1 <0> -0.1387 11 C9 0.0482 0.0101 4.8897 C.2 1 <0> 0.4682 12 O3 0.0318 1.2266 4.9026 O.co2 1 <0> -0.6352 13 H1 0.0535 -3.8669 -0.0188 H 1 <0> 0.1298 14 H2 0.0583 -2.6694 2.1230 H 1 <0> 0.1382 15 H3 -0.0265 -0.1487 -2.1312 H 1 <0> 0.1320 16 H4 -0.8686 -2.9560 -2.7175 H 1 <0> 0.3873 17 H5 0.8616 1.7579 0.0033 H 1 <0> 0.3915 18 H6 0.0110 1.0836 2.5034 H 1 <0> 0.1338 19 H7 0.0606 -1.7647 3.6449 H 1 <0> 0.1067 20 O4 0.0686 -0.6768 6.0512 O.co2 1 <0> -0.7646 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 15 1 12 6 7 1 13 7 16 1 14 8 17 1 15 9 10 2 16 9 18 1 17 10 11 1 18 10 19 1 19 11 12 2 20 11 20 1 @MOLECULE ZINC01529363 27 26 0 0 0 SMALL USER_CHARGES 6,8-bis-sulfanyloctanoic acid @ATOM 1 C1 -2.1465 0.9639 -1.2860 C.3 1 <0> -0.1232 2 C2 -2.8865 1.4708 -2.5256 C.3 1 <0> -0.0974 3 C3 -4.2803 0.8420 -2.5801 C.3 1 <0> -0.1572 4 C4 -5.0091 1.3412 -3.8010 C.2 1 <0> 0.4566 5 O1 -4.4692 2.1200 -4.5506 O.co2 1 <0> -0.6436 6 C5 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1164 7 C6 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0280 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1214 9 C7 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1023 10 C8 2.1988 1.0094 1.1682 C.3 1 <0> -0.0671 11 S1 3.9006 1.6372 1.1553 S.3 1 <0> -0.2604 12 S2 -0.8618 1.6708 1.5005 S.3 1 <0> -0.2472 13 H2 -2.0540 -0.1210 -1.3364 H 1 <0> 0.0598 14 H3 -2.7048 1.2398 -0.3914 H 1 <0> 0.0742 15 H4 -2.9790 2.5557 -2.4752 H 1 <0> 0.0569 16 H5 -2.3282 1.1949 -3.4202 H 1 <0> 0.0580 17 H6 -4.1877 -0.2429 -2.6304 H 1 <0> 0.0621 18 H7 -4.8385 1.1179 -1.6855 H 1 <0> 0.0627 19 H8 -0.8452 2.6775 -1.1811 H 1 <0> 0.0619 20 H9 -0.1944 1.3168 -2.1261 H 1 <0> 0.0777 21 H10 1.9050 1.3387 -0.9404 H 1 <0> 0.0898 22 H11 1.4101 2.7011 0.0927 H 1 <0> 0.0738 23 H12 1.7165 1.2860 2.1057 H 1 <0> 0.0997 24 H13 2.2113 -0.0764 1.0727 H 1 <0> 0.0862 25 H14 4.4751 1.0419 2.2157 H 1 <0> 0.0896 26 H15 -0.8169 3.0110 1.3962 H 1 <0> 0.0918 27 O2 -6.2581 0.9207 -4.0557 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 6 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 27 1 13 6 7 1 14 6 19 1 15 6 20 1 16 7 8 1 17 7 9 1 18 7 12 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 11 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 26 1 @MOLECULE ZINC04658570 13 12 0 0 0 SMALL USER_CHARGES 1-aminopropan-2-one @ATOM 1 C1 -1.3295 1.9391 0.0189 C.3 1 <0> -0.1940 2 C2 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3438 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4354 4 C3 1.2804 1.9746 0.0004 C.3 1 <0> -0.0349 5 H1 -1.6159 2.0967 0.9639 H 1 <0> 0.1024 6 H2 -1.2145 2.8960 -0.4903 H 1 <0> 0.1005 7 H3 -2.0835 1.3425 -0.4946 H 1 <0> 0.1079 8 H4 1.3210 2.5490 -0.8172 H 1 <0> 0.1461 9 H5 1.3381 2.5972 0.8933 H 1 <0> 0.1687 10 H6 2.3439 0.4038 -0.7996 H 1 <0> 0.4436 11 H7 3.2901 1.5283 -0.0211 H 1 <0> 0.4471 12 N1 2.4058 1.0234 0.0066 N.4 1 <0> -0.6417 13 H8 2.3678 0.4611 0.8649 H 1 <0> 0.4460 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 7 4 8 1 8 4 9 1 9 4 12 1 10 10 12 1 11 11 12 1 12 12 13 1 @MOLECULE ZINC00897457 31 32 0 0 0 SMALL USER_CHARGES 2-(1H-indol-3-yl)-N,N-dimethyl-ethanamine @ATOM 1 C1 0.0585 1.3230 -2.4006 C.3 1 <0> -0.0423 2 C2 -2.0591 0.9694 -1.2810 C.3 1 <0> -0.0467 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0039 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0596 5 C5 0.0000 1.0800 2.4877 C.2 1 <0> -0.2054 6 C6 -0.2888 -0.0242 3.1942 C.2 1 <0> 0.0841 7 N1 0.5910 -0.1564 4.2338 N.pl3 1 <0> -0.5882 8 H1 0.5835 -0.8781 4.8819 H 1 <0> 0.4232 9 C7 1.4851 0.8907 4.2264 C.ar 1 <0> 0.0942 10 C8 1.1542 1.7112 3.1323 C.ar 1 <0> -0.1011 11 C9 1.9006 2.8621 2.8738 C.ar 1 <0> -0.0845 12 C10 2.9506 3.1863 3.6862 C.ar 1 <0> -0.1324 13 C11 3.2809 2.3806 4.7669 C.ar 1 <0> -0.0932 14 C12 2.5576 1.2400 5.0401 C.ar 1 <0> -0.1218 15 H2 0.2299 0.2520 -2.5094 H 1 <0> 0.1219 16 H3 -0.4905 1.6929 -3.2665 H 1 <0> 0.1220 17 H4 1.0161 1.8388 -2.3299 H 1 <0> 0.1210 18 H5 -2.6409 1.2283 -0.3963 H 1 <0> 0.1223 19 H6 -2.5631 1.3469 -2.1707 H 1 <0> 0.1217 20 H7 -1.9644 -0.1143 -1.3492 H 1 <0> 0.1224 21 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1298 22 H9 1.0099 1.4631 0.0003 H 1 <0> 0.1289 23 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0906 24 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0903 25 H12 -1.0951 -0.7081 2.9736 H 1 <0> 0.1726 26 H13 1.6493 3.4939 2.0348 H 1 <0> 0.1179 27 H14 3.5282 4.0766 3.4855 H 1 <0> 0.1273 28 H15 4.1133 2.6501 5.4000 H 1 <0> 0.1318 29 H16 2.8229 0.6192 5.8831 H 1 <0> 0.1257 30 N2 -0.7265 1.6008 -1.1794 N.4 1 <0> -0.3993 31 H17 -0.8450 2.6161 -1.0829 H 1 <0> 0.4307 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 30 1 5 2 18 1 6 2 19 1 7 2 20 1 8 2 30 1 9 3 4 1 10 3 21 1 11 3 22 1 12 3 30 1 13 4 5 1 14 4 23 1 15 4 24 1 16 5 10 1 17 5 6 2 18 6 7 1 19 6 25 1 20 7 8 1 21 7 9 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 11 12 ar 26 11 26 1 27 12 13 ar 28 12 27 1 29 13 14 ar 30 13 28 1 31 14 29 1 32 30 31 1 @MOLECULE ZINC01529866 35 34 0 0 0 SMALL USER_CHARGES 2-(1-carboxyethylamino)-5-guanidino-pentanoic acid @ATOM 1 C1 1.5245 -5.7961 -1.3156 C.3 1 <0> -0.1579 2 C2 2.2434 -4.4586 -1.1281 C.3 1 <0> -0.0113 3 H1 2.6826 -4.4187 -0.1314 H 1 <0> 0.1242 4 C3 3.3314 -4.3238 -2.1622 C.2 1 <0> 0.4610 5 O1 3.3077 -3.4064 -2.9481 O.co2 1 <0> -0.6345 6 C4 0.5822 -3.0890 -0.0202 C.3 1 <0> -0.0213 7 H2 1.2649 -3.2498 0.8142 H 1 <0> 0.1328 8 C5 0.0941 -1.6390 -0.0078 C.3 1 <0> -0.1196 9 C6 1.2984 -0.6954 -0.0142 C.3 1 <0> -0.1527 10 C7 0.8101 0.7547 -0.0017 C.3 1 <0> 0.0956 11 N1 1.9633 1.6583 -0.0079 N.pl3 1 <0> -0.6944 12 C8 1.7701 3.0194 0.0014 C.cat 1 <0> 0.7390 13 N2 0.4947 3.5326 0.0163 N.pl3 1 <0> -0.8058 14 C9 -0.5977 -4.0174 0.1098 C.2 1 <0> 0.4581 15 O2 -0.8322 -4.8218 -0.7607 O.co2 1 <0> -0.5961 16 H3 2.2385 -6.6116 -1.2001 H 1 <0> 0.0871 17 H4 0.7376 -5.8936 -0.5676 H 1 <0> 0.0992 18 H5 1.0853 -5.8360 -2.3123 H 1 <0> 0.0676 19 H6 -0.5003 -1.4634 0.8889 H 1 <0> 0.1187 20 H7 -0.5173 -1.4539 -0.8910 H 1 <0> 0.0864 21 H8 1.8928 -0.8709 -0.9108 H 1 <0> 0.0803 22 H9 1.9098 -0.8804 0.8691 H 1 <0> 0.0936 23 H10 0.1988 0.9397 -0.8849 H 1 <0> 0.0958 24 H11 0.2157 0.9302 0.8949 H 1 <0> 0.0987 25 H12 2.8632 1.2961 -0.0183 H 1 <0> 0.4363 26 H13 2.7622 4.7982 0.0015 H 1 <0> 0.4504 27 H14 -0.2688 2.9343 0.0203 H 1 <0> 0.4400 28 H15 0.3584 4.4929 0.0228 H 1 <0> 0.4371 29 O3 4.3268 -5.2231 -2.2102 O.co2 1 <0> -0.7071 30 N3 1.2795 -3.3542 -1.2928 N.4 1 <0> -0.4842 31 H16 0.5904 -3.6101 -2.0096 H 1 <0> 0.4287 32 H17 1.7811 -2.5079 -1.5869 H 1 <0> 0.4093 33 N4 2.8537 3.7822 -0.0049 N.pl3 1 <0> -0.7986 34 H18 3.7853 3.3507 -0.0162 H 1 <0> 0.4574 35 O4 -1.3880 -3.9506 1.1927 O.co2 1 <0> -0.7136 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 5 2 9 4 29 1 10 6 7 1 11 6 8 1 12 6 14 1 13 6 30 1 14 8 9 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 11 1 21 10 23 1 22 10 24 1 23 11 12 1 24 11 25 1 25 12 13 1 26 12 33 2 27 13 27 1 28 13 28 1 29 14 15 2 30 14 35 1 31 26 33 1 32 30 31 1 33 30 32 1 34 33 34 1 @MOLECULE ZINC01529867 35 34 0 0 0 SMALL USER_CHARGES 2-(1-carboxyethylamino)-5-guanidino-pentanoic acid @ATOM 1 C1 0.5132 0.0765 3.6714 C.3 1 <0> -0.1504 2 C2 -0.8860 0.3749 4.2139 C.3 1 <0> -0.0171 3 H1 -0.8287 1.1853 4.9406 H 1 <0> 0.1375 4 C3 -1.4401 -0.8584 4.8795 C.2 1 <0> 0.4650 5 O1 -2.4634 -1.3561 4.4731 O.co2 1 <0> -0.6211 6 C4 -1.6395 2.2066 2.8212 C.3 1 <0> -0.0217 7 H2 -0.6080 2.5196 2.9831 H 1 <0> 0.1332 8 C5 -2.0311 2.4739 1.3666 C.3 1 <0> -0.1208 9 C6 -1.0315 1.7861 0.4346 C.3 1 <0> -0.1488 10 C7 -1.4232 2.0535 -1.0200 C.3 1 <0> 0.0935 11 N1 -0.4660 1.3949 -1.9124 N.pl3 1 <0> -0.6966 12 C8 -0.6153 1.4958 -3.2755 C.cat 1 <0> 0.7383 13 N2 0.2831 0.8777 -4.1128 N.pl3 1 <0> -0.8087 14 C9 -2.5497 2.9832 3.7374 C.2 1 <0> 0.4546 15 O2 -3.2338 2.4007 4.5452 O.co2 1 <0> -0.5939 16 H3 0.9140 0.9685 3.1900 H 1 <0> 0.0612 17 H4 1.1663 -0.2176 4.4929 H 1 <0> 0.1055 18 H5 0.4560 -0.7339 2.9447 H 1 <0> 0.0648 19 H6 -2.0228 3.5477 1.1795 H 1 <0> 0.1200 20 H7 -3.0306 2.0806 1.1813 H 1 <0> 0.0876 21 H8 -1.0398 0.7123 0.6217 H 1 <0> 0.0761 22 H9 -0.0320 2.1795 0.6199 H 1 <0> 0.0951 23 H10 -2.4227 1.6601 -1.2054 H 1 <0> 0.0977 24 H11 -1.4149 3.1272 -1.2071 H 1 <0> 0.1008 25 H12 0.2730 0.8877 -1.5417 H 1 <0> 0.4338 26 H13 -1.7982 2.3066 -4.7216 H 1 <0> 0.4503 27 H14 1.0221 0.3706 -3.7421 H 1 <0> 0.4398 28 H15 0.1778 0.9490 -5.0746 H 1 <0> 0.4377 29 O3 -0.7970 -1.4040 5.9237 O.co2 1 <0> -0.7124 30 N3 -1.7727 0.7645 3.1013 N.4 1 <0> -0.4823 31 H16 -2.7458 0.5573 3.3551 H 1 <0> 0.4393 32 H17 -1.5171 0.2314 2.2618 H 1 <0> 0.3973 33 N4 -1.6449 2.2025 -3.7185 N.pl3 1 <0> -0.7957 34 H18 -2.2884 2.6454 -3.0522 H 1 <0> 0.4572 35 O4 -2.6005 4.3220 3.6561 O.co2 1 <0> -0.7167 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 30 1 8 4 5 2 9 4 29 1 10 6 7 1 11 6 8 1 12 6 14 1 13 6 30 1 14 8 9 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 11 1 21 10 23 1 22 10 24 1 23 11 12 1 24 11 25 1 25 12 13 1 26 12 33 2 27 13 27 1 28 13 28 1 29 14 15 2 30 14 35 1 31 26 33 1 32 30 31 1 33 30 32 1 34 33 34 1 @MOLECULE ZINC01693894 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1213 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1212 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1208 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.1207 7 C7 2.1920 -4.5440 -3.7912 C.3 1 <0> -0.1208 8 C8 2.2127 -6.0738 -3.7996 C.3 1 <0> -0.1207 9 C9 2.9289 -6.5673 -5.0584 C.3 1 <0> -0.1209 10 C10 2.9496 -8.0971 -5.0668 C.3 1 <0> -0.1212 11 C11 3.6658 -8.5905 -6.3257 C.3 1 <0> -0.1201 12 C12 3.6865 -10.1203 -6.3341 C.3 1 <0> -0.1140 13 C13 4.4026 -10.6138 -7.5929 C.3 1 <0> -0.1925 14 C14 4.4231 -12.1206 -7.6012 C.2 1 <0> 0.3431 15 O1 3.9803 -12.7253 -8.5481 O.2 1 <0> -0.4637 16 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0533 17 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 18 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 19 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 20 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 21 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0606 22 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0605 23 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0605 24 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0605 25 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0604 26 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0604 27 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0604 28 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0604 29 H14 1.6648 -4.1829 -4.6743 H 1 <0> 0.0604 30 H15 3.2146 -4.1667 -3.7990 H 1 <0> 0.0605 31 H16 2.7399 -6.4349 -2.9166 H 1 <0> 0.0607 32 H17 1.1901 -6.4511 -3.7919 H 1 <0> 0.0606 33 H18 2.4017 -6.2062 -5.9415 H 1 <0> 0.0608 34 H19 3.9515 -6.1900 -5.0662 H 1 <0> 0.0611 35 H20 3.4768 -8.4582 -4.1838 H 1 <0> 0.0623 36 H21 1.9270 -8.4744 -5.0591 H 1 <0> 0.0617 37 H22 3.1386 -8.2294 -7.2087 H 1 <0> 0.0634 38 H23 4.6884 -8.2132 -6.3334 H 1 <0> 0.0644 39 H24 4.2137 -10.4814 -5.4510 H 1 <0> 0.0706 40 H25 2.6639 -10.4976 -6.3263 H 1 <0> 0.0658 41 H26 3.8755 -10.2527 -8.4759 H 1 <0> 0.0851 42 H27 5.4252 -10.2365 -7.6006 H 1 <0> 0.0982 43 H28 4.8337 -12.6597 -6.7602 H 1 <0> 0.0951 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 27 1 19 6 28 1 20 7 8 1 21 7 29 1 22 7 30 1 23 8 9 1 24 8 31 1 25 8 32 1 26 9 10 1 27 9 33 1 28 9 34 1 29 10 11 1 30 10 35 1 31 10 36 1 32 11 12 1 33 11 37 1 34 11 38 1 35 12 13 1 36 12 39 1 37 12 40 1 38 13 14 1 39 13 41 1 40 13 42 1 41 14 15 2 42 14 43 1 @MOLECULE ZINC04528594 6 5 0 0 0 SMALL USER_CHARGES dideuterio oxalate @ATOM 1 C1 -0.0182 1.4900 0.0102 C.2 1 <0> 0.4316 2 O1 -1.0764 2.0819 0.0185 O.co2 1 <0> -0.6467 3 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4316 4 O2 1.0602 -0.5960 -0.0113 O.co2 1 <0> -0.6466 5 O3 1.1377 2.1785 0.0029 O.co2 1 <0> -0.7849 6 O4 -1.1538 -0.6926 0.0094 O.co2 1 <0> -0.7850 @BOND 1 1 2 2 2 1 3 1 3 1 5 1 4 3 4 2 5 3 6 1 @MOLECULE ZINC01693960 23 22 0 0 0 SMALL USER_CHARGES oct-2-enoic acid @ATOM 1 C1 4.3087 9.1857 2.3736 C.3 1 <0> -0.1520 2 C2 4.2493 7.6568 2.3660 C.3 1 <0> -0.1265 3 C3 3.3916 7.1856 1.1900 C.3 1 <0> -0.1198 4 C4 3.3322 5.6568 1.1823 C.3 1 <0> -0.1161 5 C5 2.4744 5.1856 0.0063 C.3 1 <0> -0.0873 6 C6 2.4160 3.6797 -0.0012 C.2 1 <0> -0.1482 7 C7 1.2386 3.0595 0.0067 C.2 1 <0> -0.1765 8 C8 1.1816 1.5911 -0.0007 C.2 1 <0> 0.4749 9 O1 2.2097 0.9431 -0.0140 O.co2 1 <0> -0.6402 10 H1 4.7479 9.5369 1.4399 H 1 <0> 0.0520 11 H2 3.3007 9.5879 2.4750 H 1 <0> 0.0523 12 H3 4.9198 9.5214 3.2115 H 1 <0> 0.0505 13 H4 3.8102 7.3056 3.2997 H 1 <0> 0.0607 14 H5 5.2573 7.2546 2.2646 H 1 <0> 0.0602 15 H6 3.8307 7.5369 0.2562 H 1 <0> 0.0594 16 H7 2.3836 7.5878 1.2913 H 1 <0> 0.0598 17 H8 2.8931 5.3056 2.1161 H 1 <0> 0.0624 18 H9 4.3402 5.2546 1.0810 H 1 <0> 0.0620 19 H10 2.9136 5.5368 -0.9275 H 1 <0> 0.0652 20 H11 1.4664 5.5878 0.1076 H 1 <0> 0.0613 21 H12 3.3296 3.1039 -0.0131 H 1 <0> 0.1151 22 H13 0.3249 3.6353 0.0185 H 1 <0> 0.0994 23 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7686 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 2 18 6 21 1 19 7 8 1 20 7 22 1 21 8 9 2 22 8 23 1 @MOLECULE ZINC04556831 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1055 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1199 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0951 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0971 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0827 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1221 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.2382 8 H1 4.4875 -0.0738 0.3918 H 1 <0> 0.1275 9 C8 4.0658 -1.0453 -1.4256 C.1 1 <0> 0.1808 10 N1 4.3395 -1.3063 -2.4968 N.1 1 <0> -0.3959 11 O1 3.5962 -1.9067 0.7305 O.3 1 <0> -0.3348 12 C9 4.8164 -2.3203 1.3485 C.3 1 <0> 0.2191 13 H2 5.6149 -2.3292 0.6066 H 1 <0> 0.0626 14 C10 4.6436 -3.7262 1.9293 C.3 1 <0> 0.0669 15 H3 4.4316 -4.4295 1.1239 H 1 <0> 0.0710 16 C11 5.9354 -4.1382 2.6419 C.3 1 <0> 0.0783 17 H4 6.7508 -4.1854 1.9202 H 1 <0> 0.0789 18 C12 6.2643 -3.1005 3.7195 C.3 1 <0> 0.0908 19 H5 7.2115 -3.3562 4.1945 H 1 <0> 0.0747 20 C13 6.3746 -1.7187 3.0696 C.3 1 <0> 0.1131 21 H6 7.1936 -1.7197 2.3503 H 1 <0> 0.0807 22 O2 5.1513 -1.4104 2.3982 O.3 1 <0> -0.3660 23 C14 6.6440 -0.6676 4.1481 C.3 1 <0> 0.0893 24 O3 6.8624 0.6028 3.5312 O.3 1 <0> -0.5699 25 O4 5.2262 -3.0862 4.7014 O.3 1 <0> -0.5280 26 O5 5.7589 -5.4201 3.2483 O.3 1 <0> -0.5466 27 O6 3.5609 -3.7278 2.8619 O.3 1 <0> -0.5202 28 H7 -0.9591 1.9053 0.0259 H 1 <0> 0.1259 29 H8 1.1563 3.1654 0.0076 H 1 <0> 0.1284 30 H9 3.3051 1.9634 -0.0196 H 1 <0> 0.1283 31 H10 1.2231 -1.7588 -0.0176 H 1 <0> 0.1287 32 H11 -0.9258 -0.5567 0.0082 H 1 <0> 0.1269 33 H12 5.7851 -0.6041 4.8163 H 1 <0> 0.0710 34 H13 7.5282 -0.9511 4.7190 H 1 <0> 0.0644 35 H14 7.0397 1.3185 4.1568 H 1 <0> 0.3848 36 H15 5.0983 -3.9328 5.1509 H 1 <0> 0.3853 37 H16 5.5418 -6.1247 2.6226 H 1 <0> 0.3870 38 H17 2.7110 -3.4716 2.4784 H 1 <0> 0.3815 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 3 17 11 12 1 18 12 13 1 19 12 22 1 20 12 14 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 18 20 1 29 18 25 1 30 20 21 1 31 20 22 1 32 20 23 1 33 23 24 1 34 23 33 1 35 23 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 27 38 1 @MOLECULE ZINC01529869 34 34 0 0 0 SMALL USER_CHARGES 5-amino-5-oxo-2-(2-phenylacetyl)amino-pentanoic acid @ATOM 1 C1 -4.8638 -1.7189 -5.1591 C.ar 1 <0> -0.1266 2 C2 -3.9375 -2.4242 -4.4137 C.ar 1 <0> -0.1198 3 C3 -3.6599 -2.0415 -3.1148 C.ar 1 <0> -0.1022 4 C4 -4.3089 -0.9539 -2.5609 C.ar 1 <0> -0.0565 5 C5 -5.2394 -0.2521 -3.3043 C.ar 1 <0> -0.1079 6 C6 -5.5128 -0.6313 -4.6052 C.ar 1 <0> -0.1231 7 C7 -4.0066 -0.5370 -1.1447 C.3 1 <0> -0.1033 8 C8 -2.8746 0.4578 -1.1446 C.2 1 <0> 0.5159 9 O1 -2.3636 0.7950 -2.1916 O.2 1 <0> -0.5358 10 N1 -2.4300 0.9727 0.0189 N.am 1 <0> -0.7036 11 C9 -1.3295 1.9397 0.0189 C.3 1 <0> 0.1019 12 H1 -1.4000 2.5704 -0.8673 H 1 <0> 0.0893 13 C10 -1.4165 2.8114 1.2733 C.3 1 <0> -0.0930 14 C11 -2.6940 3.6519 1.2227 C.3 1 <0> -0.1400 15 C12 -2.7797 4.5104 2.4582 C.2 1 <0> 0.5146 16 O2 -1.9052 4.4554 3.2968 O.2 1 <0> -0.5374 17 N2 -3.8282 5.3394 2.6314 N.am 1 <0> -0.8630 18 C13 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4591 19 O3 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6298 20 H2 -5.0802 -2.0175 -6.1742 H 1 <0> 0.1172 21 H3 -3.4304 -3.2739 -4.8464 H 1 <0> 0.1196 22 H4 -2.9362 -2.5925 -2.5325 H 1 <0> 0.1219 23 H5 -5.7497 0.5949 -2.8701 H 1 <0> 0.1176 24 H6 -6.2363 -0.0802 -5.1876 H 1 <0> 0.1180 25 H7 -3.7211 -1.4123 -0.5613 H 1 <0> 0.1012 26 H8 -4.8922 -0.0795 -0.7036 H 1 <0> 0.0962 27 H9 -2.8387 0.7030 0.8562 H 1 <0> 0.3911 28 H10 -1.4355 2.1745 2.1577 H 1 <0> 0.0689 29 H11 -0.5495 3.4704 1.3187 H 1 <0> 0.0942 30 H12 -2.6750 4.2888 0.3383 H 1 <0> 0.0939 31 H13 -3.5610 2.9929 1.1773 H 1 <0> 0.0902 32 H14 -4.5276 5.3834 1.9608 H 1 <0> 0.3993 33 H15 -3.8834 5.8920 3.4267 H 1 <0> 0.3966 34 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7649 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 27 1 20 11 12 1 21 11 13 1 22 11 18 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 15 1 27 14 30 1 28 14 31 1 29 15 16 2 30 15 17 am 31 17 32 1 32 17 33 1 33 18 19 2 34 18 34 1 @MOLECULE ZINC04556833 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1065 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1194 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0989 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0989 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0836 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1221 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.2457 8 H1 4.4875 -0.0738 0.3918 H 1 <0> 0.1136 9 C8 4.0658 -1.0453 -1.4256 C.1 1 <0> 0.1631 10 N1 4.3395 -1.3063 -2.4968 N.1 1 <0> -0.3617 11 O1 3.5962 -1.9067 0.7305 O.3 1 <0> -0.3743 12 C9 4.8164 -2.3203 1.3485 C.3 1 <0> 0.2060 13 H2 5.2117 -1.5050 1.9544 H 1 <0> 0.1155 14 C10 4.5507 -3.5363 2.2398 C.3 1 <0> 0.0677 15 H3 3.7931 -3.2852 2.9822 H 1 <0> 0.0769 16 C11 4.0524 -4.6963 1.3723 C.3 1 <0> 0.0823 17 H4 3.1048 -4.4235 0.9079 H 1 <0> 0.0846 18 C12 5.0907 -4.9886 0.2846 C.3 1 <0> 0.0929 19 H5 4.7193 -5.7761 -0.3712 H 1 <0> 0.0694 20 C13 5.3356 -3.7165 -0.5312 C.3 1 <0> 0.1050 21 H6 4.4116 -3.4192 -1.0272 H 1 <0> 0.0810 22 O2 5.7671 -2.6689 0.3401 O.3 1 <0> -0.3543 23 C14 6.4153 -3.9840 -1.5816 C.3 1 <0> 0.0887 24 O3 6.5615 -2.8344 -2.4178 O.3 1 <0> -0.5568 25 O4 6.3133 -5.4104 0.8924 O.3 1 <0> -0.5320 26 O5 3.8697 -5.8572 2.1854 O.3 1 <0> -0.5528 27 O6 5.7591 -3.9173 2.9006 O.3 1 <0> -0.5169 28 H7 -0.9591 1.9053 0.0259 H 1 <0> 0.1259 29 H8 1.1563 3.1654 0.0076 H 1 <0> 0.1284 30 H9 3.3051 1.9634 -0.0196 H 1 <0> 0.1280 31 H10 1.2231 -1.7588 -0.0176 H 1 <0> 0.1282 32 H11 -0.9258 -0.5567 0.0082 H 1 <0> 0.1266 33 H12 7.3621 -4.1941 -1.0841 H 1 <0> 0.0657 34 H13 6.1263 -4.8412 -2.1896 H 1 <0> 0.0578 35 H14 7.2311 -2.9331 -3.1085 H 1 <0> 0.3796 36 H15 6.2301 -6.2104 1.4292 H 1 <0> 0.3839 37 H16 3.2285 -5.7400 2.8997 H 1 <0> 0.3853 38 H17 6.1333 -3.2269 3.4648 H 1 <0> 0.3764 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 3 17 11 12 1 18 12 13 1 19 12 22 1 20 12 14 1 21 14 15 1 22 14 16 1 23 14 27 1 24 16 17 1 25 16 18 1 26 16 26 1 27 18 19 1 28 18 20 1 29 18 25 1 30 20 21 1 31 20 22 1 32 20 23 1 33 23 24 1 34 23 33 1 35 23 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 27 38 1 @MOLECULE ZINC04544818 16 15 0 0 0 SMALL USER_CHARGES 2-formylaminobutanedioic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1492 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1190 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0862 4 C3 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4632 5 O1 -0.1328 2.2701 2.0414 O.co2 1 <0> -0.6449 6 N1 1.3617 1.5929 -0.0024 N.am 1 <0> -0.6800 7 C4 2.3312 0.9256 0.6543 C.2 1 <0> 0.4967 8 O2 2.0658 -0.0948 1.2538 O.2 1 <0> -0.5828 9 C5 -0.1210 1.0071 -2.4681 C.2 1 <0> 0.4632 10 O3 0.8240 0.2609 -2.3683 O.co2 1 <0> -0.6346 11 H2 -1.7985 1.2898 -1.1795 H 1 <0> 0.0844 12 H3 -0.6910 2.6801 -1.2722 H 1 <0> 0.0588 13 H4 1.5740 2.4089 -0.4819 H 1 <0> 0.3877 14 H5 3.3444 1.2994 0.6466 H 1 <0> 0.1036 15 O4 -1.9966 1.2289 1.4707 O.co2 1 <0> -0.7785 16 O5 -0.6083 1.3144 -3.6805 O.co2 1 <0> -0.7928 @BOND 1 1 2 1 2 1 9 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 15 1 10 6 7 am 11 6 13 1 12 7 8 2 13 7 14 1 14 9 10 2 15 9 16 1 @MOLECULE ZINC00901286 12 11 0 0 0 SMALL USER_CHARGES 2,3-dihydroxypropanal @ATOM 1 C1 -2.1309 1.4378 -1.2293 C.3 1 <0> 0.0502 2 C2 -1.3278 1.8115 0.0182 C.3 1 <0> 0.0521 3 H1 -1.8450 1.5584 0.8358 H 1 <0> 0.1224 4 C3 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3152 5 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4371 6 O2 -1.0857 3.2198 0.0247 O.3 1 <0> -0.5374 7 O3 -3.4236 2.0432 -1.1626 O.3 1 <0> -0.5610 8 H2 -1.6086 1.7931 -2.1176 H 1 <0> 0.0549 9 H3 -2.2393 0.3544 -1.2806 H 1 <0> 0.0653 10 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1092 11 H5 -0.5874 3.5368 -0.7410 H 1 <0> 0.3807 12 H6 -3.9887 1.8487 -1.9228 H 1 <0> 0.3856 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 10 1 10 6 11 1 11 7 12 1 @MOLECULE ZINC00345540 24 26 0 0 0 SMALL USER_CHARGES acenaphthene-1,2-diol @ATOM 1 C1 1.1528 1.7864 0.0006 C.ar 1 <0> -0.1146 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0976 3 C3 -1.2312 1.7741 0.0175 C.ar 1 <0> -0.0497 4 C4 -2.4951 1.1616 0.0192 C.ar 1 <0> -0.0976 5 C5 -3.6087 1.9508 0.0282 C.ar 1 <0> -0.1145 6 C6 -3.5357 3.3456 0.0360 C.ar 1 <0> -0.0855 7 C7 -2.3265 3.9711 0.0445 C.ar 1 <0> -0.1215 8 C8 -1.1826 3.1796 0.0305 C.ar 1 <0> -0.0626 9 C9 0.0132 3.8904 0.0231 C.ar 1 <0> -0.1215 10 C10 1.1763 3.1829 0.0083 C.ar 1 <0> -0.0855 11 C11 -0.3347 5.3590 0.0335 C.3 1 <0> 0.1602 12 H1 0.0519 5.8451 -0.8622 H 1 <0> 0.0910 13 C12 -1.8780 5.4122 0.0476 C.3 1 <0> 0.1601 14 H2 -2.2318 5.9160 0.9472 H 1 <0> 0.0910 15 O1 -2.3610 6.0838 -1.1176 O.3 1 <0> -0.5512 16 O2 0.1932 5.9846 1.2048 O.3 1 <0> -0.5511 17 H3 2.0900 1.2497 -0.0118 H 1 <0> 0.1279 18 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1329 19 H5 -2.5843 0.0853 0.0138 H 1 <0> 0.1329 20 H6 -4.5808 1.4801 0.0298 H 1 <0> 0.1279 21 H7 -4.4433 3.9310 0.0430 H 1 <0> 0.1266 22 H8 2.1221 3.7043 0.0020 H 1 <0> 0.1266 23 H9 -3.3254 6.1120 -1.1839 H 1 <0> 0.3879 24 H10 1.1571 5.9456 1.2711 H 1 <0> 0.3879 @BOND 1 1 10 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 13 1 15 7 8 ar 16 8 9 ar 17 9 10 ar 18 9 11 1 19 10 22 1 20 11 12 1 21 11 13 1 22 11 16 1 23 13 14 1 24 13 15 1 25 15 23 1 26 16 24 1 @MOLECULE ZINC02555407 39 39 0 0 0 SMALL USER_CHARGES 2-amino-4-(1-methoxycarbonyl-2-phenyl-ethyl)amino-4-oxo-butanoic acid @ATOM 1 C1 -2.4043 9.3693 -1.7196 C.3 1 <0> 0.0351 2 O1 -1.0363 9.0215 -2.0603 O.3 1 <0> -0.3561 3 C2 -0.7426 7.7144 -2.1438 C.2 1 <0> 0.4458 4 O2 -1.6002 6.8882 -1.9391 O.2 1 <0> -0.4900 5 C3 0.6567 7.2773 -2.4930 C.3 1 <0> 0.1634 6 H1 1.3530 7.6564 -1.7450 H 1 <0> 0.1328 7 C4 1.0353 7.8299 -3.8686 C.3 1 <0> -0.0850 8 C5 2.4750 7.4973 -4.1647 C.ar 1 <0> -0.0899 9 C6 3.4769 8.3763 -3.7981 C.ar 1 <0> -0.1112 10 C7 4.7979 8.0690 -4.0654 C.ar 1 <0> -0.1161 11 C8 5.1162 6.8876 -4.7087 C.ar 1 <0> -0.1171 12 C9 4.1138 6.0110 -5.0799 C.ar 1 <0> -0.1167 13 C10 2.7932 6.3159 -4.8079 C.ar 1 <0> -0.1140 14 N1 0.7186 5.8139 -2.5206 N.am 1 <0> -0.6968 15 C11 0.9272 5.1266 -1.3802 C.2 1 <0> 0.5235 16 O3 1.0636 5.7196 -0.3311 O.2 1 <0> -0.5521 17 C12 0.9909 3.6212 -1.4086 C.3 1 <0> -0.1479 18 C13 1.2350 3.0943 0.0069 C.3 1 <0> 0.0024 19 H2 0.4688 3.4843 0.6769 H 1 <0> 0.1453 20 C14 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4549 21 O4 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6127 22 H3 -2.5056 10.4540 -1.6854 H 1 <0> 0.1062 23 H4 -3.0804 8.9647 -2.4728 H 1 <0> 0.0656 24 H5 -2.6537 8.9502 -0.7448 H 1 <0> 0.0651 25 H6 0.3952 7.3821 -4.6288 H 1 <0> 0.0892 26 H7 0.9037 8.9119 -3.8743 H 1 <0> 0.1089 27 H8 3.2279 9.3015 -3.2996 H 1 <0> 0.1256 28 H9 5.5809 8.7541 -3.7757 H 1 <0> 0.1245 29 H10 6.1479 6.6496 -4.9215 H 1 <0> 0.1235 30 H11 4.3625 5.0881 -5.5828 H 1 <0> 0.1249 31 H12 2.0101 5.6312 -5.0983 H 1 <0> 0.1205 32 H13 0.6096 5.3396 -3.3597 H 1 <0> 0.4137 33 H14 1.8055 3.3043 -2.0598 H 1 <0> 0.1178 34 H15 0.0485 3.2247 -1.7864 H 1 <0> 0.1456 35 H16 3.2870 3.1816 -0.1348 H 1 <0> 0.4294 36 H17 2.6024 4.5358 0.5458 H 1 <0> 0.4265 37 O5 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.6972 38 N2 2.5594 3.5194 0.4930 N.4 1 <0> -0.6249 39 H18 2.7168 3.1284 1.4293 H 1 <0> 0.4372 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 7 25 1 13 7 26 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 27 1 18 10 11 ar 19 10 28 1 20 11 12 ar 21 11 29 1 22 12 13 ar 23 12 30 1 24 13 31 1 25 14 15 am 26 14 32 1 27 15 16 2 28 15 17 1 29 17 18 1 30 17 33 1 31 17 34 1 32 18 19 1 33 18 20 1 34 18 38 1 35 20 21 2 36 20 37 1 37 35 38 1 38 36 38 1 39 38 39 1 @MOLECULE ZINC01529387 13 12 0 0 0 SMALL USER_CHARGES 3-aminopropanal @ATOM 1 C1 -0.7931 3.0563 -1.0777 C.3 1 <0> -0.2168 2 C2 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0036 3 C3 -1.5973 3.5919 -2.2343 C.2 1 <0> 0.3415 4 O1 -2.5112 4.3549 -2.0322 O.2 1 <0> -0.4238 5 H1 -1.1983 3.3667 -0.2178 H 1 <0> 0.0946 6 H2 0.2319 3.4201 -1.1486 H 1 <0> 0.1221 7 H3 -0.3538 1.1885 -2.0571 H 1 <0> 0.1448 8 H4 -1.8205 1.1631 -1.0490 H 1 <0> 0.1360 9 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.4443 10 H6 0.9253 1.3792 0.0006 H 1 <0> 0.4392 11 H7 -1.3562 3.2934 -3.2438 H 1 <0> 0.1183 12 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6459 13 H8 -0.4761 1.3157 0.8986 H 1 <0> 0.4421 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 6 1 5 2 7 1 6 2 8 1 7 2 12 1 8 3 4 2 9 3 11 1 10 9 12 1 11 10 12 1 12 12 13 1 @MOLECULE ZINC44699912 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0974 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1441 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1041 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1428 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0942 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0937 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0763 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0690 9 O1 -2.9745 -1.7569 -1.4205 O.3 1 <0> -0.3647 10 C9 -3.4870 -2.0468 -2.7226 C.3 1 <0> 0.2268 11 H1 -3.5034 -1.1342 -3.3183 H 1 <0> 0.0567 12 C10 -4.9084 -2.6020 -2.5997 C.3 1 <0> 0.0653 13 H2 -5.5571 -1.8473 -2.1550 H 1 <0> 0.0690 14 C11 -5.4281 -2.9664 -3.9938 C.3 1 <0> 0.0781 15 H3 -5.4848 -2.0679 -4.6082 H 1 <0> 0.0781 16 C12 -4.4663 -3.9687 -4.6393 C.3 1 <0> 0.0910 17 H4 -4.7988 -4.1915 -5.6532 H 1 <0> 0.0732 18 C13 -3.0620 -3.3608 -4.6833 C.3 1 <0> 0.1131 19 H5 -3.0728 -2.4654 -5.3049 H 1 <0> 0.0785 20 O2 -2.6515 -3.0161 -3.3586 O.3 1 <0> -0.3689 21 C14 -2.0835 -4.3789 -5.2723 C.3 1 <0> 0.0891 22 O3 -0.7980 -3.7729 -5.4215 O.3 1 <0> -0.5694 23 O4 -4.4430 -5.1722 -3.8691 O.3 1 <0> -0.5287 24 O5 -6.7269 -3.5517 -3.8818 O.3 1 <0> -0.5480 25 O6 -4.8960 -3.7679 -1.7735 O.3 1 <0> -0.5231 26 O7 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5000 27 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1273 28 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1296 29 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1303 30 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1291 31 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0842 32 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0812 33 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.0517 34 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0657 35 H14 -2.0055 -5.2365 -4.6041 H 1 <0> 0.0694 36 H15 -2.4449 -4.7089 -6.2462 H 1 <0> 0.0634 37 H16 -0.1259 -4.3621 -5.7907 H 1 <0> 0.3838 38 H17 -5.3027 -5.6090 -3.7958 H 1 <0> 0.3845 39 H18 -7.3857 -2.9724 -3.4749 H 1 <0> 0.3863 40 H19 -4.5731 -3.6103 -0.8757 H 1 <0> 0.3810 41 H20 3.8951 2.3001 0.8601 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 10 11 1 21 10 20 1 22 10 12 1 23 12 13 1 24 12 14 1 25 12 25 1 26 14 15 1 27 14 16 1 28 14 24 1 29 16 17 1 30 16 18 1 31 16 23 1 32 18 19 1 33 18 20 1 34 18 21 1 35 21 22 1 36 21 35 1 37 21 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 25 40 1 42 26 41 1 @MOLECULE ZINC01529424 19 18 0 0 0 SMALL USER_CHARGES 4-methylpentanal @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> -0.1521 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0980 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1495 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1106 5 C5 -0.0638 0.9713 2.5033 C.3 1 <0> -0.1855 6 C6 -0.7691 1.4573 3.7432 C.2 1 <0> 0.3424 7 O1 -1.2098 0.6622 4.5381 O.2 1 <0> -0.4634 8 H1 1.4079 2.7053 0.0031 H 1 <0> 0.0565 9 H2 1.9499 1.2543 0.8802 H 1 <0> 0.0562 10 H3 1.9329 1.2639 -0.8996 H 1 <0> 0.0556 11 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0711 12 H5 -0.2425 1.2411 -2.1283 H 1 <0> 0.0563 13 H6 -1.7753 1.2154 -1.2238 H 1 <0> 0.0549 14 H7 -0.7675 2.6825 -1.2255 H 1 <0> 0.0559 15 H8 -0.6662 2.6662 1.3180 H 1 <0> 0.0719 16 H9 -1.7755 1.2768 1.2315 H 1 <0> 0.0667 17 H10 -0.1213 -0.0259 2.4564 H 1 <0> 0.0765 18 H11 0.9829 1.2737 2.5386 H 1 <0> 0.0999 19 H12 -0.8806 2.5168 3.9209 H 1 <0> 0.0953 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 11 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 18 1 17 6 7 2 18 6 19 1 @MOLECULE ZINC44699914 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0934 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1427 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1042 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1441 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0972 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0941 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0757 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0682 9 O1 -2.9745 -1.7569 -1.4205 O.3 1 <0> -0.3999 10 C9 -3.4870 -2.0468 -2.7226 C.3 1 <0> 0.2152 11 H1 -2.7269 -2.5678 -3.3047 H 1 <0> 0.1043 12 C10 -4.7295 -2.9323 -2.5966 C.3 1 <0> 0.0654 13 H2 -4.4738 -3.8441 -2.0569 H 1 <0> 0.0724 14 C11 -5.8143 -2.1703 -1.8291 C.3 1 <0> 0.0833 15 H3 -5.4653 -1.9585 -0.8184 H 1 <0> 0.0852 16 C12 -6.1094 -0.8544 -2.5555 C.3 1 <0> 0.0934 17 H4 -6.8405 -0.2802 -1.9864 H 1 <0> 0.0697 18 C13 -4.8136 -0.0492 -2.6831 C.3 1 <0> 0.1057 19 H5 -4.4400 0.1981 -1.6894 H 1 <0> 0.0839 20 O2 -3.8373 -0.8270 -3.3793 O.3 1 <0> -0.3580 21 C14 -5.0882 1.2397 -3.4603 C.3 1 <0> 0.0881 22 O3 -3.9080 2.0452 -3.4791 O.3 1 <0> -0.5690 23 O4 -6.6296 -1.1336 -3.8569 O.3 1 <0> -0.5332 24 O5 -7.0025 -2.9618 -1.7686 O.3 1 <0> -0.5544 25 O6 -5.2110 -3.2677 -3.8996 O.3 1 <0> -0.5196 26 O7 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4999 27 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1284 28 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1301 29 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1296 30 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1272 31 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0810 32 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0810 33 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.0662 34 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0526 35 H14 -5.3763 0.9934 -4.4823 H 1 <0> 0.0672 36 H15 -5.8959 1.7899 -2.9777 H 1 <0> 0.0608 37 H16 -4.0093 2.8803 -3.9562 H 1 <0> 0.3827 38 H17 -7.4497 -1.6459 -3.8510 H 1 <0> 0.3836 39 H18 -6.8856 -3.8135 -1.3259 H 1 <0> 0.3848 40 H19 -4.5722 -3.7489 -4.4431 H 1 <0> 0.3753 41 H20 3.8951 2.3001 0.8601 H 1 <0> 0.3916 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 10 11 1 21 10 20 1 22 10 12 1 23 12 13 1 24 12 14 1 25 12 25 1 26 14 15 1 27 14 16 1 28 14 24 1 29 16 17 1 30 16 18 1 31 16 23 1 32 18 19 1 33 18 20 1 34 18 21 1 35 21 22 1 36 21 35 1 37 21 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 25 40 1 42 26 41 1 @MOLECULE ZINC38338719 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3790 0.0096 C.ar 1 <0> -0.1278 2 C2 1.1686 2.0921 0.0021 C.ar 1 <0> -0.1148 3 C3 2.3774 1.4262 -0.0130 C.ar 1 <0> -0.1208 4 C4 2.4023 0.0328 -0.0207 C.ar 1 <0> -0.0287 5 C5 1.2050 -0.6804 -0.0131 C.ar 1 <0> -0.1207 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1148 7 C7 3.6985 -0.6885 -0.0375 C.ar 1 <0> -0.1106 8 C8 4.8952 0.0265 -0.0398 C.ar 1 <0> -0.0577 9 C9 6.0986 -0.6458 -0.0554 C.ar 1 <0> -0.1977 10 C10 6.1193 -2.0358 -0.0694 C.ar 1 <0> 0.2203 11 C11 4.9270 -2.7507 -0.0676 C.ar 1 <0> -0.1977 12 C12 3.7215 -2.0824 -0.0452 C.ar 1 <0> -0.0577 13 N1 7.3387 -2.7144 -0.0857 N.pl3 1 <0> -0.8764 14 H1 -0.9603 1.9042 0.0260 H 1 <0> 0.1210 15 H2 1.1481 3.1719 0.0078 H 1 <0> 0.1225 16 H3 3.3022 1.9839 -0.0192 H 1 <0> 0.1233 17 H4 1.2185 -1.7603 -0.0194 H 1 <0> 0.1233 18 H5 -0.9264 -0.5557 0.0083 H 1 <0> 0.1225 19 H6 4.8795 1.1063 -0.0297 H 1 <0> 0.1249 20 H7 7.0259 -0.0922 -0.0572 H 1 <0> 0.1222 21 H8 4.9453 -3.8305 -0.0791 H 1 <0> 0.1222 22 H9 2.7955 -2.6382 -0.0390 H 1 <0> 0.1249 23 H10 8.1710 -2.2162 -0.0872 H 1 <0> 0.3991 24 H11 7.3539 -3.6842 -0.0954 H 1 <0> 0.3991 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 @MOLECULE ZINC44699916 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0970 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1440 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1042 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1429 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0945 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0938 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0764 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0680 9 O1 -2.9745 -1.7569 -1.4205 O.3 1 <0> -0.3654 10 C9 -3.4870 -2.0468 -2.7226 C.3 1 <0> 0.2305 11 H1 -3.5034 -1.1342 -3.3183 H 1 <0> 0.0608 12 C10 -4.9084 -2.6020 -2.5997 C.3 1 <0> 0.0612 13 H2 -4.8987 -3.4919 -1.9704 H 1 <0> 0.0890 14 C11 -5.4281 -2.9664 -3.9938 C.3 1 <0> 0.0850 15 H3 -5.4848 -2.0679 -4.6082 H 1 <0> 0.0744 16 C12 -4.4663 -3.9687 -4.6393 C.3 1 <0> 0.0876 17 H4 -4.7988 -4.1915 -5.6532 H 1 <0> 0.0853 18 C13 -3.0620 -3.3608 -4.6833 C.3 1 <0> 0.1105 19 H5 -3.0728 -2.4654 -5.3049 H 1 <0> 0.0842 20 O2 -2.6515 -3.0161 -3.3586 O.3 1 <0> -0.3744 21 C14 -2.0835 -4.3789 -5.2723 C.3 1 <0> 0.0887 22 O3 -0.7980 -3.7729 -5.4215 O.3 1 <0> -0.5683 23 O4 -4.4430 -5.1722 -3.8691 O.3 1 <0> -0.5458 24 O5 -6.7269 -3.5517 -3.8818 O.3 1 <0> -0.5558 25 O6 -5.7585 -1.6131 -2.0153 O.3 1 <0> -0.5604 26 O7 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5000 27 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1277 28 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1298 29 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1302 30 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1288 31 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0837 32 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0818 33 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.0529 34 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0658 35 H14 -2.0055 -5.2365 -4.6041 H 1 <0> 0.0692 36 H15 -2.4449 -4.7089 -6.2462 H 1 <0> 0.0653 37 H16 -0.1259 -4.3621 -5.7907 H 1 <0> 0.3847 38 H17 -5.3027 -5.6090 -3.7958 H 1 <0> 0.3888 39 H18 -7.3857 -2.9724 -3.4749 H 1 <0> 0.3953 40 H19 -5.4850 -1.3321 -1.1314 H 1 <0> 0.3936 41 H20 3.8951 2.3001 0.8601 H 1 <0> 0.3917 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 10 11 1 21 10 20 1 22 10 12 1 23 12 13 1 24 12 14 1 25 12 25 1 26 14 15 1 27 14 16 1 28 14 24 1 29 16 17 1 30 16 18 1 31 16 23 1 32 18 19 1 33 18 20 1 34 18 21 1 35 21 22 1 36 21 35 1 37 21 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 25 40 1 42 26 41 1 @MOLECULE ZINC03635934 28 29 0 0 0 SMALL USER_CHARGES 4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-pyrimidin-2-one @ATOM 1 C1 -2.9532 -0.1765 2.2009 C.2 1 <0> -0.2711 2 C2 -1.9469 0.3251 1.4440 C.2 1 <0> 0.1888 3 N1 -1.0867 -0.5319 0.8280 N.am 1 <0> -0.5274 4 C3 -1.2289 -1.8616 0.9790 C.2 1 <0> 0.6976 5 O1 -0.4467 -2.6157 0.4244 O.2 1 <0> -0.5332 6 N2 -2.2103 -2.3677 1.7251 N.am 1 <0> -0.6137 7 C4 -3.0733 -1.5720 2.3383 C.2 1 <0> 0.5019 8 O2 -4.0646 -2.0975 3.0919 O.2 1 <0> -0.5769 9 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3086 10 H1 -0.0825 -0.3780 -1.0183 H 1 <0> 0.1192 11 C6 1.3751 -0.3934 0.6054 C.3 1 <0> -0.1971 12 C7 2.2798 0.7293 0.0282 C.3 1 <0> 0.0831 13 H2 2.6194 0.4758 -0.9761 H 1 <0> 0.0884 14 C8 1.3220 1.9397 -0.0001 C.3 1 <0> 0.0921 15 H3 1.4879 2.5631 0.8785 H 1 <0> 0.1111 16 O3 -0.0174 1.4322 0.0099 O.3 1 <0> -0.3573 17 C9 1.5574 2.7582 -1.2712 C.3 1 <0> 0.0694 18 O4 0.7440 3.9327 -1.2389 O.3 1 <0> -0.5641 19 O5 3.3914 0.9803 0.8903 O.3 1 <0> -0.5491 20 H4 -3.6497 0.4849 2.6947 H 1 <0> 0.1780 21 H5 -1.8311 1.3926 1.3275 H 1 <0> 0.1934 22 H6 -2.2960 -3.3592 1.8230 H 1 <0> 0.4460 23 H7 1.3502 -0.3568 1.6945 H 1 <0> 0.0983 24 H8 1.6944 -1.3747 0.2544 H 1 <0> 0.1133 25 H9 2.6074 3.0449 -1.3295 H 1 <0> 0.0679 26 H10 1.2955 2.1587 -2.1431 H 1 <0> 0.0550 27 H11 0.8421 4.5005 -2.0155 H 1 <0> 0.3855 28 H12 3.9756 0.2192 1.0106 H 1 <0> 0.3924 @BOND 1 1 7 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 9 1 7 3 4 am 8 4 5 2 9 4 6 am 10 6 22 1 11 6 7 am 12 7 8 2 13 9 10 1 14 9 16 1 15 9 11 1 16 11 12 1 17 11 23 1 18 11 24 1 19 12 13 1 20 12 14 1 21 12 19 1 22 14 15 1 23 14 16 1 24 14 17 1 25 17 18 1 26 17 25 1 27 17 26 1 28 18 27 1 29 19 28 1 @MOLECULE ZINC04658580 12 11 0 0 0 SMALL USER_CHARGES hydroxymethylimino-methyl-oxido-ammonium @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0363 2 N1 -0.6984 1.5583 1.2133 N.pl3 1 <0> 0.0879 3 N2 -0.2600 1.2585 2.3338 N.2 1 <0> -0.2037 4 C2 -0.9457 1.7309 3.5392 C.3 1 <0> 0.2003 5 O1 -1.3723 0.6093 4.3151 O.3 1 <0> -0.5620 6 O2 -1.8618 2.3573 1.0988 O.3 1 <0> -0.5208 7 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1236 8 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1229 9 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.1256 10 H4 -0.2633 2.3425 4.1293 H 1 <0> 0.1017 11 H5 -1.8130 2.3263 3.2540 H 1 <0> 0.0855 12 H6 -1.8350 0.8479 5.1300 H 1 <0> 0.4028 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 6 1 7 3 4 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 @MOLECULE ZINC44699918 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0939 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1428 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1036 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1440 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0972 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0932 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0752 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0658 9 O1 -2.9745 -1.7569 -1.4205 O.3 1 <0> -0.3889 10 C9 -3.4870 -2.0468 -2.7226 C.3 1 <0> 0.2164 11 H1 -2.7269 -2.5678 -3.3047 H 1 <0> 0.1046 12 C10 -4.7295 -2.9323 -2.5966 C.3 1 <0> 0.0646 13 H2 -5.0974 -3.1872 -3.5905 H 1 <0> 0.0930 14 C11 -5.8143 -2.1703 -1.8291 C.3 1 <0> 0.0860 15 H3 -5.4653 -1.9585 -0.8184 H 1 <0> 0.0814 16 C12 -6.1094 -0.8544 -2.5555 C.3 1 <0> 0.0905 17 H4 -6.8405 -0.2802 -1.9864 H 1 <0> 0.0812 18 C13 -4.8136 -0.0492 -2.6831 C.3 1 <0> 0.1029 19 H5 -4.4400 0.1981 -1.6894 H 1 <0> 0.0890 20 O2 -3.8373 -0.8270 -3.3793 O.3 1 <0> -0.3634 21 C14 -5.0882 1.2397 -3.4603 C.3 1 <0> 0.0879 22 O3 -3.9080 2.0452 -3.4791 O.3 1 <0> -0.5679 23 O4 -6.6296 -1.1336 -3.8569 O.3 1 <0> -0.5500 24 O5 -7.0025 -2.9618 -1.7686 O.3 1 <0> -0.5623 25 O6 -4.3939 -4.1283 -1.8903 O.3 1 <0> -0.5526 26 O7 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5000 27 H6 -0.9594 1.9052 0.0259 H 1 <0> 0.1282 28 H7 1.1543 3.1664 0.0076 H 1 <0> 0.1298 29 H8 3.3375 -0.5074 -0.0328 H 1 <0> 0.1295 30 H9 1.2194 -1.7613 -0.0189 H 1 <0> 0.1273 31 H10 -1.1460 -1.7274 0.5180 H 1 <0> 0.0814 32 H11 -2.0553 -0.1973 0.5352 H 1 <0> 0.0804 33 H12 -1.8934 -0.0734 -1.9361 H 1 <0> 0.0645 34 H13 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0516 35 H14 -5.3763 0.9934 -4.4823 H 1 <0> 0.0670 36 H15 -5.8959 1.7899 -2.9777 H 1 <0> 0.0625 37 H16 -4.0093 2.8803 -3.9562 H 1 <0> 0.3836 38 H17 -7.4497 -1.6459 -3.8510 H 1 <0> 0.3878 39 H18 -6.8856 -3.8135 -1.3259 H 1 <0> 0.3936 40 H19 -3.7083 -4.6589 -2.3187 H 1 <0> 0.3857 41 H20 3.8951 2.3001 0.8601 H 1 <0> 0.3915 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 10 11 1 21 10 20 1 22 10 12 1 23 12 13 1 24 12 14 1 25 12 25 1 26 14 15 1 27 14 16 1 28 14 24 1 29 16 17 1 30 16 18 1 31 16 23 1 32 18 19 1 33 18 20 1 34 18 21 1 35 21 22 1 36 21 35 1 37 21 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 25 40 1 42 26 41 1 @MOLECULE ZINC04546442 54 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2426 0.8234 0.3280 C.3 1 <0> -0.1544 2 C2 0.2873 -0.7029 0.2323 C.3 1 <0> -0.1248 3 C3 0.8172 -1.1123 -1.1434 C.3 1 <0> -0.1228 4 C4 0.8619 -2.6387 -1.2391 C.3 1 <0> -0.1127 5 C5 1.3919 -3.0481 -2.6147 C.3 1 <0> -0.1045 6 C6 1.4359 -4.5515 -2.7090 C.2 1 <0> -0.1585 7 C7 0.8628 -5.1617 -3.7167 C.2 1 <0> -0.1546 8 C8 0.2959 -4.3595 -4.8596 C.3 1 <0> -0.1285 9 C9 0.8771 -4.8710 -6.1793 C.3 1 <0> 0.1439 10 H1 1.9657 -4.8480 -6.1300 H 1 <0> 0.1018 11 C10 0.4067 -3.9920 -7.3094 C.2 1 <0> -0.1990 12 C11 1.2913 -3.3416 -8.0576 C.2 1 <0> -0.1000 13 C12 0.8321 -2.4835 -9.1609 C.2 1 <0> -0.1551 14 C13 1.7095 -1.7643 -9.8526 C.2 1 <0> -0.1121 15 C14 3.1863 -1.9403 -9.6097 C.3 1 <0> -0.0850 16 C15 3.8764 -2.2497 -10.9132 C.2 1 <0> -0.1756 17 C16 4.9058 -1.5350 -11.2952 C.2 1 <0> -0.1336 18 C17 5.5076 -0.5198 -10.3581 C.3 1 <0> -0.1064 19 C18 7.0117 -0.7701 -10.2327 C.3 1 <0> -0.0868 20 C19 7.6227 0.2607 -9.2813 C.3 1 <0> -0.1838 21 C20 9.1043 0.0141 -9.1578 C.2 1 <0> 0.4875 22 O1 9.6234 -0.9012 -9.7737 O.co2 1 <0> -0.6993 23 O2 9.7838 0.7300 -8.4421 O.co2 1 <0> -0.7091 24 O3 0.4387 -6.2122 -6.4047 O.3 1 <0> -0.5556 25 H2 1.2464 1.2256 0.1909 H 1 <0> 0.0546 26 H3 -0.4155 1.2170 -0.4467 H 1 <0> 0.0532 27 H4 -0.1349 1.1151 1.3081 H 1 <0> 0.0522 28 H5 0.9454 -1.0964 1.0070 H 1 <0> 0.0602 29 H6 -0.7165 -1.1051 0.3694 H 1 <0> 0.0591 30 H7 0.1592 -0.7188 -1.9181 H 1 <0> 0.0610 31 H8 1.8210 -0.7101 -1.2805 H 1 <0> 0.0633 32 H9 1.5200 -3.0322 -0.4644 H 1 <0> 0.0613 33 H10 -0.1418 -3.0409 -1.1020 H 1 <0> 0.0602 34 H11 0.7338 -2.6546 -3.3895 H 1 <0> 0.0751 35 H12 2.3956 -2.6459 -2.7519 H 1 <0> 0.0712 36 H13 1.9400 -5.1259 -1.9459 H 1 <0> 0.1087 37 H14 0.7965 -6.2396 -3.7283 H 1 <0> 0.1123 38 H15 -0.7888 -4.4654 -4.8750 H 1 <0> 0.0718 39 H16 0.5566 -3.3090 -4.7307 H 1 <0> 0.0878 40 H17 -0.6495 -3.8909 -7.5113 H 1 <0> 0.1114 41 H18 2.3475 -3.4427 -7.8558 H 1 <0> 0.1209 42 H19 -0.2181 -2.4383 -9.4086 H 1 <0> 0.1125 43 H20 1.3642 -1.0537 -10.5889 H 1 <0> 0.1140 44 H21 3.5974 -1.0222 -9.1899 H 1 <0> 0.0909 45 H22 3.3443 -2.7619 -8.9110 H 1 <0> 0.0788 46 H23 3.5224 -3.0606 -11.5325 H 1 <0> 0.1056 47 H24 5.3231 -1.6735 -12.2816 H 1 <0> 0.1086 48 H25 5.3375 0.4827 -10.7507 H 1 <0> 0.0648 49 H26 5.0412 -0.6096 -9.3770 H 1 <0> 0.0695 50 H27 7.1817 -1.7726 -9.8401 H 1 <0> 0.0592 51 H28 7.4780 -0.6802 -11.2138 H 1 <0> 0.0590 52 H29 7.4527 1.2632 -9.6740 H 1 <0> 0.0550 53 H30 7.1564 0.1708 -8.3002 H 1 <0> 0.0545 54 H31 -0.5220 -6.3080 -6.4599 H 1 <0> 0.3722 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 11 1 26 9 24 1 27 11 12 2 28 11 40 1 29 12 13 1 30 12 41 1 31 13 14 2 32 13 42 1 33 14 15 1 34 14 43 1 35 15 16 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 46 1 40 17 18 1 41 17 47 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 23 1 53 24 54 1 @MOLECULE ZINC13507879 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0879 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1009 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0862 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0910 5 H2 -1.8639 -0.2084 -1.0579 H 1 <0> 0.0802 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0849 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0812 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0675 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0918 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2098 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1256 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3635 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.3564 14 C7 2.8509 -2.0738 0.2963 C.3 1 <0> 0.1110 15 C8 3.5854 -3.1834 1.0514 C.3 1 <0> 0.1009 16 H6 3.4638 -4.1270 0.5194 H 1 <0> 0.0851 17 C9 5.0731 -2.8385 1.1445 C.3 1 <0> 0.0885 18 H7 5.1947 -1.8950 1.6765 H 1 <0> 0.0710 19 C10 5.6556 -2.7085 -0.2642 C.3 1 <0> 0.0450 20 C11 4.9212 -1.5989 -1.0194 C.3 1 <0> 0.0432 21 H8 5.0428 -0.6553 -0.4874 H 1 <0> 0.0792 22 C12 3.4334 -1.9438 -1.1125 C.3 1 <0> 0.1248 23 H9 2.9102 -1.1533 -1.6505 H 1 <0> 0.0812 24 O3 3.2740 -3.1808 -1.8100 O.3 1 <0> -0.5458 25 O4 5.4652 -1.4774 -2.3352 O.3 1 <0> -0.5561 26 O5 7.0451 -2.3864 -0.1773 O.3 1 <0> -0.5619 27 O6 5.7591 -3.8749 1.8499 O.3 1 <0> -0.5580 28 O7 3.0413 -3.3049 2.3672 O.3 1 <0> -0.5596 29 O8 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5512 30 O9 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5628 31 O10 -2.2133 -0.0293 0.9711 O.3 1 <0> -0.5497 32 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.5694 33 H10 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 34 H11 -0.5289 1.8773 0.9072 H 1 <0> 0.0679 35 H12 2.9725 -1.1303 0.8282 H 1 <0> 0.0944 36 H13 5.5340 -3.6520 -0.7962 H 1 <0> 0.0850 37 H14 3.6217 -3.1713 -2.7122 H 1 <0> 0.3862 38 H15 6.4072 -1.2593 -2.3527 H 1 <0> 0.3846 39 H16 7.4806 -2.2885 -1.0351 H 1 <0> 0.3828 40 H17 6.7090 -3.7224 1.9469 H 1 <0> 0.3923 41 H18 3.4603 -3.9913 2.9042 H 1 <0> 0.3907 42 H19 -0.2092 -4.2863 2.0604 H 1 <0> 0.3866 43 H20 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3936 44 H21 -3.1339 -0.3252 0.9618 H 1 <0> 0.3877 45 H22 1.3852 2.9853 0.0049 H 1 <0> 0.3834 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 31 1 11 6 7 1 12 6 8 1 13 6 30 1 14 8 9 1 15 8 10 1 16 8 29 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 22 1 22 14 15 1 23 14 35 1 24 15 16 1 25 15 17 1 26 15 28 1 27 17 18 1 28 17 19 1 29 17 27 1 30 19 20 1 31 19 26 1 32 19 36 1 33 20 21 1 34 20 22 1 35 20 25 1 36 22 23 1 37 22 24 1 38 24 37 1 39 25 38 1 40 26 39 1 41 27 40 1 42 28 41 1 43 29 42 1 44 30 43 1 45 31 44 1 46 32 45 1 @MOLECULE ZINC04096356 16 16 0 0 0 SMALL USER_CHARGES 6-oxo-4,5-dihydro-1H-pyridine-3-carboxylic acid @ATOM 1 C1 0.1097 3.8030 0.0214 C.3 1 <0> -0.0691 2 C2 0.3903 5.0722 0.8288 C.3 1 <0> -0.1387 3 C3 1.7058 5.6623 0.3919 C.2 1 <0> 0.5170 4 O1 1.8567 6.8654 0.3905 O.2 1 <0> -0.5495 5 N1 2.7145 4.8604 0.0036 N.am 1 <0> -0.6561 6 C4 2.5659 3.4980 0.0020 C.2 1 <0> 0.0801 7 C5 1.3429 2.9377 0.0050 C.2 1 <0> -0.1954 8 C6 1.2141 1.5284 -0.0013 C.2 1 <0> 0.4918 9 O2 2.2080 0.8267 -0.0146 O.co2 1 <0> -0.6451 10 H1 -0.1582 4.0736 -0.9999 H 1 <0> 0.0685 11 H2 -0.7132 3.2546 0.4800 H 1 <0> 0.0985 12 H3 -0.4072 5.7954 0.6582 H 1 <0> 0.1005 13 H4 0.4366 4.8255 1.8895 H 1 <0> 0.0986 14 H5 3.5573 5.2516 -0.2750 H 1 <0> 0.4040 15 H6 3.4418 2.8662 -0.0057 H 1 <0> 0.1567 16 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7620 @BOND 1 1 7 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 14 1 12 6 7 2 13 6 15 1 14 7 8 1 15 8 9 2 16 8 16 1 @MOLECULE ZINC40164482 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2134 1.4949 0.0527 C.3 1 <0> -0.1536 2 C2 -0.1016 -0.0307 0.0223 C.3 1 <0> -0.1166 3 C3 0.6481 -0.5094 1.2580 C.3 1 <0> -0.0847 4 H1 0.1817 -0.1299 2.1657 H 1 <0> 0.0685 5 C4 2.1337 -0.0638 1.1930 C.3 1 <0> -0.1227 6 C5 2.9664 -1.3485 0.9157 C.3 1 <0> -0.1175 7 C6 1.9022 -2.3115 0.3619 C.3 1 <0> -0.0739 8 H2 1.6267 -1.9578 -0.6514 H 1 <0> 0.0660 9 C7 0.7300 -2.0471 1.3294 C.3 1 <0> -0.0473 10 C8 -0.4911 -2.8169 0.9192 C.3 1 <0> -0.1028 11 C9 -0.1698 -4.2873 0.6155 C.3 1 <0> -0.1076 12 C10 1.2596 -4.6691 0.9446 C.3 1 <0> -0.0719 13 H3 1.4093 -4.6383 2.0295 H 1 <0> 0.0758 14 C11 2.2750 -3.7578 0.2614 C.3 1 <0> -0.0679 15 H4 2.2889 -4.0119 -0.8161 H 1 <0> 0.0643 16 C12 3.6674 -4.0629 0.8149 C.3 1 <0> -0.1091 17 C13 4.0095 -5.5249 0.4983 C.3 1 <0> -0.1154 18 C14 2.8525 -6.1787 -0.2498 C.3 1 <0> -0.0724 19 H5 2.6970 -5.6385 -1.1954 H 1 <0> 0.0681 20 C15 1.5610 -6.1258 0.5613 C.3 1 <0> -0.0465 21 C16 0.4186 -6.7085 -0.2674 C.3 1 <0> -0.1068 22 C17 0.7359 -8.1467 -0.6765 C.3 1 <0> -0.1209 23 C18 2.0512 -8.2091 -1.4499 C.3 1 <0> -0.1180 24 C19 3.1901 -7.6258 -0.6103 C.3 1 <0> -0.1162 25 C20 1.7080 -6.9262 1.8599 C.3 1 <0> -0.1437 26 C21 1.0970 -2.3639 2.7874 C.3 1 <0> -0.1494 27 H6 0.7850 1.9322 0.0641 H 1 <0> 0.0545 28 H7 -0.7501 1.8376 -0.8319 H 1 <0> 0.0518 29 H8 -0.7547 1.8018 0.9477 H 1 <0> 0.0522 30 H9 -1.0999 -0.4680 0.0109 H 1 <0> 0.0625 31 H10 0.4398 -0.3376 -0.8726 H 1 <0> 0.0616 32 H11 2.2715 0.6514 0.3840 H 1 <0> 0.0646 33 H12 2.4315 0.3759 2.1431 H 1 <0> 0.0597 34 H13 3.7210 -1.1455 0.1507 H 1 <0> 0.0579 35 H14 3.4332 -1.7253 1.8161 H 1 <0> 0.0720 36 H15 -1.2385 -2.7768 1.7293 H 1 <0> 0.0549 37 H16 -0.9634 -2.3819 0.0300 H 1 <0> 0.0616 38 H17 -0.8566 -4.9240 1.1895 H 1 <0> 0.0581 39 H18 -0.3628 -4.4741 -0.4491 H 1 <0> 0.0602 40 H19 4.4005 -3.4085 0.3462 H 1 <0> 0.0616 41 H20 3.6745 -3.9144 1.8936 H 1 <0> 0.0604 42 H21 4.9035 -5.5474 -0.1338 H 1 <0> 0.0566 43 H22 4.2239 -6.0601 1.4203 H 1 <0> 0.0619 44 H23 -0.5008 -6.6988 0.3213 H 1 <0> 0.0632 45 H24 0.2747 -6.1052 -1.1663 H 1 <0> 0.0614 46 H25 0.7886 -8.7909 0.1982 H 1 <0> 0.0617 47 H26 -0.0706 -8.5143 -1.3227 H 1 <0> 0.0549 48 H27 2.2796 -9.2483 -1.6939 H 1 <0> 0.0580 49 H28 1.9563 -7.6387 -2.3753 H 1 <0> 0.0584 50 H29 4.1091 -7.6372 -1.2061 H 1 <0> 0.0561 51 H30 3.3454 -8.2252 0.2795 H 1 <0> 0.0637 52 H31 0.7807 -6.8675 2.4297 H 1 <0> 0.0515 53 H32 1.9231 -7.9679 1.6222 H 1 <0> 0.0568 54 H33 2.5247 -6.5123 2.4513 H 1 <0> 0.0545 55 H34 0.4101 -1.8449 3.4559 H 1 <0> 0.0504 56 H35 1.0247 -3.4385 2.9549 H 1 <0> 0.0605 57 H36 2.1164 -2.0330 2.9856 H 1 <0> 0.0592 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 19 1 40 18 24 1 41 18 20 1 42 20 21 1 43 20 25 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 @MOLECULE ZINC13507293 10 9 0 0 0 SMALL USER_CHARGES (E)-2-fluorobut-2-enedioic acid @ATOM 1 C1 1.0851 2.1454 -0.1052 C.2 1 <0> -0.2407 2 C2 -0.0743 1.4715 0.0199 C.2 1 <0> 0.0464 3 C3 -0.0702 -0.0069 0.0554 C.2 1 <0> 0.5278 4 O1 0.0171 -0.5885 1.1177 O.co2 1 <0> -0.6339 5 F1 -1.2416 2.1460 0.1073 F 1 <0> -0.1646 6 C4 2.3397 1.4135 -0.3396 C.2 1 <0> 0.4864 7 O2 2.3184 0.2111 -0.5128 O.co2 1 <0> -0.5869 8 H1 1.0938 3.2230 -0.0334 H 1 <0> 0.1013 9 O3 -0.1633 -0.7086 -1.0910 O.co2 1 <0> -0.7406 10 O4 3.5130 2.0770 -0.3621 O.co2 1 <0> -0.7953 @BOND 1 1 2 2 2 1 6 1 3 1 8 1 4 2 3 1 5 2 5 1 6 3 4 2 7 3 9 1 8 6 7 2 9 6 10 1 @MOLECULE ZINC40164483 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3275 1.6020 0.7293 C.3 1 <0> -0.1545 2 C2 -0.2107 0.1034 0.4440 C.3 1 <0> -0.1174 3 C3 0.6466 -0.5543 1.5218 C.3 1 <0> -0.0859 4 H1 1.6090 -0.0680 1.6178 H 1 <0> 0.0703 5 C4 -0.1049 -0.5755 2.8782 C.3 1 <0> -0.1207 6 C5 0.0052 -2.0331 3.4158 C.3 1 <0> -0.1166 7 C6 1.1862 -2.5826 2.5991 C.3 1 <0> -0.0743 8 H2 2.1030 -2.0681 2.9550 H 1 <0> 0.0635 9 C7 0.8445 -2.0518 1.1906 C.3 1 <0> -0.0519 10 C8 1.9584 -2.3484 0.2249 C.3 1 <0> -0.1015 11 C9 2.4503 -3.7958 0.3451 C.3 1 <0> -0.1063 12 C10 1.5618 -4.6482 1.2322 C.3 1 <0> -0.0729 13 H3 0.5709 -4.7408 0.7762 H 1 <0> 0.0769 14 C11 1.4268 -4.0583 2.6348 C.3 1 <0> -0.0673 15 H4 2.3884 -4.2162 3.1612 H 1 <0> 0.0644 16 C12 0.3576 -4.8336 3.4028 C.3 1 <0> -0.1085 17 C13 0.7963 -6.3007 3.5051 C.3 1 <0> -0.1153 18 C14 2.1427 -6.4894 2.8148 C.3 1 <0> -0.0727 19 H5 2.8860 -5.8534 3.3187 H 1 <0> 0.0679 20 C15 2.0776 -6.0884 1.3435 C.3 1 <0> -0.0458 21 C16 3.4680 -6.2094 0.7240 C.3 1 <0> -0.1069 22 C17 3.9913 -7.6388 0.8666 C.3 1 <0> -0.1209 23 C18 4.0189 -8.0575 2.3350 C.3 1 <0> -0.1180 24 C19 2.6226 -7.9345 2.9495 C.3 1 <0> -0.1159 25 C20 1.1012 -6.9926 0.5830 C.3 1 <0> -0.1437 26 C21 -0.4988 -2.5583 0.6672 C.3 1 <0> -0.1471 27 H6 0.6659 2.0507 0.7274 H 1 <0> 0.0512 28 H7 -0.9398 2.0717 -0.0405 H 1 <0> 0.0511 29 H8 -0.7918 1.7512 1.7041 H 1 <0> 0.0535 30 H9 -1.2040 -0.3453 0.4459 H 1 <0> 0.0668 31 H10 0.2536 -0.0458 -0.5308 H 1 <0> 0.0597 32 H11 0.3658 0.1135 3.5771 H 1 <0> 0.0597 33 H12 -1.1509 -0.3123 2.7311 H 1 <0> 0.0632 34 H13 0.2574 -2.0202 4.4791 H 1 <0> 0.0581 35 H14 -0.9063 -2.5904 3.2483 H 1 <0> 0.0717 36 H15 1.6148 -2.1661 -0.8038 H 1 <0> 0.0569 37 H16 2.7993 -1.6639 0.4117 H 1 <0> 0.0567 38 H17 2.4978 -4.2406 -0.6570 H 1 <0> 0.0594 39 H18 3.4701 -3.7895 0.7521 H 1 <0> 0.0593 40 H19 0.2526 -4.4172 4.4046 H 1 <0> 0.0611 41 H20 -0.5932 -4.7736 2.8770 H 1 <0> 0.0609 42 H21 0.8960 -6.5644 4.5631 H 1 <0> 0.0567 43 H22 0.0403 -6.9416 3.0582 H 1 <0> 0.0620 44 H23 3.4200 -5.9501 -0.3353 H 1 <0> 0.0634 45 H24 4.1529 -5.5258 1.2297 H 1 <0> 0.0612 46 H25 3.3769 -8.3303 0.2945 H 1 <0> 0.0618 47 H26 5.0121 -7.6805 0.4686 H 1 <0> 0.0549 48 H27 4.3549 -9.0933 2.4101 H 1 <0> 0.0580 49 H28 4.7125 -7.4173 2.8825 H 1 <0> 0.0584 50 H29 2.6836 -8.1879 4.0139 H 1 <0> 0.0559 51 H30 1.9369 -8.6219 2.4675 H 1 <0> 0.0638 52 H31 1.0593 -6.6845 -0.4618 H 1 <0> 0.0516 53 H32 1.4411 -8.0265 0.6435 H 1 <0> 0.0568 54 H33 0.1089 -6.9098 1.0263 H 1 <0> 0.0545 55 H34 -0.7212 -2.0794 -0.2863 H 1 <0> 0.0559 56 H35 -0.4509 -3.6385 0.5289 H 1 <0> 0.0598 57 H36 -1.2825 -2.3185 1.3858 H 1 <0> 0.0575 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 19 1 40 18 24 1 41 18 20 1 42 20 21 1 43 20 25 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 @MOLECULE ZINC40164484 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1540 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1148 3 C3 0.7376 -0.5079 1.2341 C.3 1 <0> -0.0767 4 H1 0.2742 -0.0626 2.1306 H 1 <0> 0.0649 5 C4 2.2217 -0.0751 1.1913 C.3 1 <0> -0.1193 6 C5 3.0042 -1.2944 1.7413 C.3 1 <0> -0.1269 7 C6 2.1924 -2.4913 1.1693 C.3 1 <0> -0.0735 8 H2 2.3991 -3.4180 1.7183 H 1 <0> 0.0739 9 C7 0.7393 -2.0267 1.3790 C.3 1 <0> -0.0454 10 C8 -0.2555 -2.7961 0.5541 C.3 1 <0> -0.1011 11 C9 0.1436 -2.9920 -0.9021 C.3 1 <0> -0.1149 12 C10 1.5534 -3.5756 -0.9963 C.3 1 <0> -0.0689 13 H3 1.5832 -4.5472 -0.4953 H 1 <0> 0.0676 14 C11 2.5382 -2.6289 -0.3131 C.3 1 <0> -0.0683 15 H4 2.4972 -1.6537 -0.7903 H 1 <0> 0.0763 16 C12 3.9575 -3.1949 -0.4287 C.3 1 <0> -0.1162 17 C13 4.3475 -3.3359 -1.8989 C.3 1 <0> -0.1144 18 C14 3.1743 -2.9231 -2.7836 C.3 1 <0> -0.0700 19 H5 2.9399 -1.8681 -2.5873 H 1 <0> 0.0676 20 C15 1.9390 -3.7623 -2.4700 C.3 1 <0> -0.0425 21 C16 0.7806 -3.3169 -3.3644 C.3 1 <0> -0.1093 22 C17 1.1601 -3.4294 -4.8412 C.3 1 <0> -0.1219 23 C18 2.3971 -2.5784 -5.1286 C.3 1 <0> -0.1186 24 C19 3.5604 -3.0555 -4.2566 C.3 1 <0> -0.1159 25 C20 2.2192 -5.2491 -2.7085 C.3 1 <0> -0.1425 26 C21 0.3944 -2.3272 2.8607 C.3 1 <0> -0.1499 27 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0539 28 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0516 29 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0514 30 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.0612 31 H10 0.5123 -0.3556 -0.8948 H 1 <0> 0.0645 32 H11 2.5246 0.1377 0.1703 H 1 <0> 0.0654 33 H12 2.3762 0.7902 1.8306 H 1 <0> 0.0591 34 H13 4.0229 -1.2909 1.3570 H 1 <0> 0.0662 35 H14 3.0025 -1.2915 2.8278 H 1 <0> 0.0644 36 H15 -0.3792 -3.7919 1.0107 H 1 <0> 0.0542 37 H16 -1.2334 -2.3102 0.6015 H 1 <0> 0.0592 38 H17 -0.5612 -3.7066 -1.3566 H 1 <0> 0.0576 39 H18 0.0818 -2.0627 -1.4559 H 1 <0> 0.0714 40 H19 4.6581 -2.5251 0.0674 H 1 <0> 0.0607 41 H20 3.9952 -4.1729 0.0520 H 1 <0> 0.0576 42 H21 5.1963 -2.6751 -2.1035 H 1 <0> 0.0552 43 H22 4.6489 -4.3577 -2.1081 H 1 <0> 0.0625 44 H23 -0.0921 -3.9426 -3.1705 H 1 <0> 0.0631 45 H24 0.5337 -2.2751 -3.1470 H 1 <0> 0.0635 46 H25 1.3494 -4.4648 -5.1110 H 1 <0> 0.0620 47 H26 0.3268 -3.0574 -5.4475 H 1 <0> 0.0553 48 H27 2.6683 -2.6725 -6.1802 H 1 <0> 0.0582 49 H28 2.1803 -1.5329 -4.9038 H 1 <0> 0.0590 50 H29 4.4308 -2.4234 -4.4531 H 1 <0> 0.0562 51 H30 3.8102 -4.0826 -4.5008 H 1 <0> 0.0632 52 H31 1.3249 -5.8287 -2.4796 H 1 <0> 0.0513 53 H32 2.4955 -5.4040 -3.7514 H 1 <0> 0.0558 54 H33 3.0366 -5.5727 -2.0641 H 1 <0> 0.0546 55 H34 -0.5973 -1.9369 3.0893 H 1 <0> 0.0511 56 H35 0.4076 -3.4046 3.0256 H 1 <0> 0.0510 57 H36 1.1304 -1.8514 3.5088 H 1 <0> 0.0541 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 19 1 40 18 24 1 41 18 20 1 42 20 21 1 43 20 25 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 @MOLECULE ZINC40164485 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1533 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1179 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0790 4 H1 1.7342 -0.0638 1.3045 H 1 <0> 0.0748 5 C4 -0.0721 -0.2127 2.5219 C.3 1 <0> -0.1178 6 C5 0.1000 -1.4324 3.4465 C.3 1 <0> -0.1242 7 C6 1.0540 -2.4082 2.7065 C.3 1 <0> -0.0734 8 H2 0.8097 -3.4507 2.9106 H 1 <0> 0.0751 9 C7 0.8396 -2.0476 1.2245 C.3 1 <0> -0.0506 10 C8 1.9357 -2.5508 0.3164 C.3 1 <0> -0.1062 11 C9 3.3144 -2.1192 0.8133 C.3 1 <0> -0.1160 12 C10 3.5156 -2.6794 2.2270 C.3 1 <0> -0.0711 13 H3 3.3873 -3.7618 2.2151 H 1 <0> 0.0681 14 C11 2.4740 -2.0582 3.1606 C.3 1 <0> -0.0701 15 H4 2.5980 -0.9754 3.1506 H 1 <0> 0.0723 16 C12 2.6793 -2.5604 4.5918 C.3 1 <0> -0.1157 17 C13 4.0796 -2.1813 5.0747 C.3 1 <0> -0.1162 18 C14 4.8205 -1.4381 3.9609 C.3 1 <0> -0.0734 19 H5 4.2761 -0.5289 3.7057 H 1 <0> 0.0698 20 C15 4.9302 -2.3324 2.6996 C.3 1 <0> -0.0458 21 C16 5.6758 -1.6102 1.5756 C.3 1 <0> -0.1081 22 C17 7.0885 -1.2562 2.0440 C.3 1 <0> -0.1235 23 C18 7.0043 -0.3421 3.2681 C.3 1 <0> -0.1185 24 C19 6.2261 -1.0734 4.4427 C.3 1 <0> -0.1190 25 C20 5.6760 -3.6176 3.0642 C.3 1 <0> -0.1461 26 C21 -0.4945 -2.6311 0.7548 C.3 1 <0> -0.1446 27 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0515 28 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0512 29 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0535 30 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.0644 31 H10 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 32 H11 0.3134 0.6828 3.0094 H 1 <0> 0.0582 33 H12 -1.1246 -0.0788 2.2724 H 1 <0> 0.0617 34 H13 0.5411 -1.1243 4.3945 H 1 <0> 0.0649 35 H14 -0.8643 -1.9103 3.6192 H 1 <0> 0.0588 36 H15 1.8952 -3.6394 0.2782 H 1 <0> 0.0587 37 H16 1.7779 -2.1540 -0.6865 H 1 <0> 0.0592 38 H17 4.0839 -2.5130 0.1494 H 1 <0> 0.0663 39 H18 3.3718 -1.0310 0.8380 H 1 <0> 0.0654 40 H19 1.9348 -2.1063 5.2457 H 1 <0> 0.0612 41 H20 2.5687 -3.6445 4.6151 H 1 <0> 0.0581 42 H21 3.9999 -1.5373 5.9505 H 1 <0> 0.0586 43 H22 4.6302 -3.0846 5.3372 H 1 <0> 0.0631 44 H23 5.7349 -2.2604 0.7027 H 1 <0> 0.0651 45 H24 5.1410 -0.6976 1.3129 H 1 <0> 0.0643 46 H25 7.6233 -2.1686 2.3077 H 1 <0> 0.0631 47 H26 7.6192 -0.7424 1.2424 H 1 <0> 0.0587 48 H27 8.0103 -0.0873 3.6015 H 1 <0> 0.0579 49 H28 6.4666 0.5689 3.0053 H 1 <0> 0.0576 50 H29 6.1538 -0.4291 5.3189 H 1 <0> 0.0600 51 H30 6.7673 -1.9826 4.7046 H 1 <0> 0.0615 52 H31 5.7339 -4.2648 2.1890 H 1 <0> 0.0506 53 H32 6.6829 -3.3705 3.4006 H 1 <0> 0.0586 54 H33 5.1424 -4.1332 3.8627 H 1 <0> 0.0556 55 H34 -0.7044 -2.2881 -0.2583 H 1 <0> 0.0568 56 H35 -0.4389 -3.7196 0.7656 H 1 <0> 0.0501 57 H36 -1.2905 -2.3012 1.4223 H 1 <0> 0.0556 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 19 1 40 18 24 1 41 18 20 1 42 20 21 1 43 20 25 1 44 21 22 1 45 21 44 1 46 21 45 1 47 22 23 1 48 22 46 1 49 22 47 1 50 23 24 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 @MOLECULE ZINC59725637 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0924 1.3349 0.9317 C.3 1 <0> -0.1544 2 C2 0.0872 -0.1687 0.6488 C.3 1 <0> -0.1260 3 C3 -1.3544 -0.6810 0.6394 C.3 1 <0> -0.1212 4 C4 -1.3596 -2.1846 0.3565 C.3 1 <0> -0.1211 5 C5 -2.8012 -2.6969 0.3471 C.3 1 <0> -0.1140 6 C6 -2.8064 -4.2005 0.0643 C.3 1 <0> -0.1018 7 C7 -4.2264 -4.7050 0.0550 C.2 1 <0> -0.1601 8 C8 -4.6686 -5.3981 -0.9649 C.2 1 <0> -0.1598 9 C9 -3.7164 -5.8365 -2.0476 C.3 1 <0> -0.1019 10 C10 -3.8329 -7.3489 -2.2476 C.3 1 <0> -0.1142 11 C11 -2.8662 -7.7940 -3.3468 C.3 1 <0> -0.1199 12 C12 -2.9827 -9.3064 -3.5467 C.3 1 <0> -0.1205 13 C13 -2.0160 -9.7515 -4.6460 C.3 1 <0> -0.1200 14 C14 -2.1325 -11.2639 -4.8459 C.3 1 <0> -0.1051 15 C15 -1.1658 -11.7090 -5.9451 C.3 1 <0> -0.1403 16 C16 -1.2805 -13.1986 -6.1420 C.2 1 <0> 0.5101 17 O1 -2.0588 -13.8411 -5.4694 O.2 1 <0> -0.5410 18 N1 -0.5182 -13.8170 -7.0656 N.am 1 <0> -0.7288 19 C17 -0.6297 -15.2651 -7.2570 C.3 1 <0> 0.1176 20 C18 0.3369 -15.7102 -8.3563 C.3 1 <0> 0.0628 21 O2 1.6816 -15.4881 -7.9267 O.3 1 <0> -0.5723 22 H1 1.1194 1.6998 0.9384 H 1 <0> 0.0534 23 H2 -0.4721 1.8524 0.1561 H 1 <0> 0.0533 24 H3 -0.3666 1.5236 1.9022 H 1 <0> 0.0533 25 H4 0.5462 -0.3574 -0.3216 H 1 <0> 0.0603 26 H5 0.6517 -0.6863 1.4245 H 1 <0> 0.0604 27 H6 -1.8134 -0.4923 1.6099 H 1 <0> 0.0608 28 H7 -1.9189 -0.1634 -0.1362 H 1 <0> 0.0608 29 H8 -0.9006 -2.3733 -0.6139 H 1 <0> 0.0609 30 H9 -0.7951 -2.7022 1.1322 H 1 <0> 0.0612 31 H10 -3.2602 -2.5082 1.3176 H 1 <0> 0.0612 32 H11 -3.3657 -2.1793 -0.4285 H 1 <0> 0.0616 33 H12 -2.3474 -4.3892 -0.9062 H 1 <0> 0.0759 34 H13 -2.2419 -4.7180 0.8399 H 1 <0> 0.0679 35 H14 -4.8795 -4.4952 0.8891 H 1 <0> 0.1072 36 H15 -5.7155 -5.6554 -1.0298 H 1 <0> 0.1073 37 H16 -3.9652 -5.3268 -2.9785 H 1 <0> 0.0676 38 H17 -2.6961 -5.5859 -1.7576 H 1 <0> 0.0758 39 H18 -3.5842 -7.8587 -1.3167 H 1 <0> 0.0619 40 H19 -4.8532 -7.5996 -2.5376 H 1 <0> 0.0615 41 H20 -3.1149 -7.2843 -4.2776 H 1 <0> 0.0611 42 H21 -1.8459 -7.5434 -3.0567 H 1 <0> 0.0609 43 H22 -2.7340 -9.8161 -2.6159 H 1 <0> 0.0624 44 H23 -4.0030 -9.5571 -3.8368 H 1 <0> 0.0623 45 H24 -2.2647 -9.2417 -5.5768 H 1 <0> 0.0619 46 H25 -0.9957 -9.5008 -4.3559 H 1 <0> 0.0621 47 H26 -1.8838 -11.7736 -3.9151 H 1 <0> 0.0695 48 H27 -3.1528 -11.5145 -5.1360 H 1 <0> 0.0694 49 H28 -1.4145 -11.1992 -6.8759 H 1 <0> 0.0929 50 H29 -0.1455 -11.4583 -5.6550 H 1 <0> 0.0936 51 H30 0.1042 -13.3032 -7.6036 H 1 <0> 0.4035 52 H31 -0.3810 -15.7749 -6.3262 H 1 <0> 0.0751 53 H32 -1.6501 -15.5158 -7.5471 H 1 <0> 0.0822 54 H33 0.1913 -16.7709 -8.5606 H 1 <0> 0.0647 55 H34 0.1455 -15.1360 -9.2628 H 1 <0> 0.0540 56 H35 2.3498 -15.7481 -8.5756 H 1 <0> 0.3841 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 2 21 7 35 1 22 8 9 1 23 8 36 1 24 9 10 1 25 9 37 1 26 9 38 1 27 10 11 1 28 10 39 1 29 10 40 1 30 11 12 1 31 11 41 1 32 11 42 1 33 12 13 1 34 12 43 1 35 12 44 1 36 13 14 1 37 13 45 1 38 13 46 1 39 14 15 1 40 14 47 1 41 14 48 1 42 15 16 1 43 15 49 1 44 15 50 1 45 16 17 2 46 16 18 am 47 18 19 1 48 18 51 1 49 19 20 1 50 19 52 1 51 19 53 1 52 20 21 1 53 20 54 1 54 20 55 1 55 21 56 1 @MOLECULE ZINC04546338 54 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9159 1.9482 -0.5638 C.3 1 <0> -0.1538 2 C2 1.0462 0.4289 -0.4392 C.3 1 <0> -0.1261 3 C3 1.3856 -0.1677 -1.8066 C.3 1 <0> -0.1212 4 C4 1.5158 -1.6870 -1.6820 C.3 1 <0> -0.1147 5 C5 1.8552 -2.2836 -3.0494 C.3 1 <0> -0.1015 6 C6 1.9835 -3.7801 -2.9267 C.2 1 <0> -0.1631 7 C7 1.3050 -4.5636 -3.7280 C.2 1 <0> -0.1486 8 C8 0.5228 -3.9746 -4.8735 C.3 1 <0> -0.0837 9 C9 0.9256 -4.6522 -6.1578 C.2 1 <0> -0.1567 10 C10 0.0106 -5.1651 -6.9427 C.2 1 <0> -0.1453 11 C11 -1.4495 -4.9392 -6.6459 C.3 1 <0> -0.0837 12 C12 -2.1280 -4.3710 -7.8656 C.2 1 <0> -0.1445 13 C13 -3.1969 -4.9752 -8.3733 C.2 1 <0> -0.1263 14 C14 -3.8089 -6.1081 -7.6616 C.2 1 <0> -0.1422 15 C15 -4.8117 -6.7788 -8.2183 C.2 1 <0> -0.1688 16 C16 -5.4385 -7.9393 -7.4893 C.3 1 <0> 0.1322 17 H1 -5.2543 -8.8592 -8.0443 H 1 <0> 0.1095 18 C17 -6.9464 -7.7106 -7.3674 C.3 1 <0> -0.1454 19 C18 -7.6001 -8.9432 -6.7395 C.3 1 <0> -0.0895 20 C19 -9.1080 -8.7144 -6.6176 C.3 1 <0> -0.1839 21 C20 -9.7518 -9.9285 -5.9991 C.2 1 <0> 0.4873 22 O1 -9.0681 -10.8878 -5.6849 O.co2 1 <0> -0.6979 23 O2 -10.9565 -9.9514 -5.8129 O.co2 1 <0> -0.7101 24 O3 -4.8661 -8.0474 -6.1845 O.3 1 <0> -0.5544 25 H2 1.8582 2.3658 -0.9186 H 1 <0> 0.0525 26 H3 0.1227 2.1881 -1.2718 H 1 <0> 0.0537 27 H4 0.6741 2.3733 0.4104 H 1 <0> 0.0528 28 H5 1.8394 0.1891 0.2689 H 1 <0> 0.0600 29 H6 0.1039 0.0113 -0.0844 H 1 <0> 0.0614 30 H7 0.5923 0.0721 -2.5147 H 1 <0> 0.0615 31 H8 2.3278 0.2499 -2.1615 H 1 <0> 0.0603 32 H9 2.3091 -1.9269 -0.9740 H 1 <0> 0.0608 33 H10 0.5736 -2.1046 -1.3272 H 1 <0> 0.0629 34 H11 1.0620 -2.0438 -3.7575 H 1 <0> 0.0761 35 H12 2.7975 -1.8661 -3.4043 H 1 <0> 0.0671 36 H13 2.6348 -4.2067 -2.1783 H 1 <0> 0.1078 37 H14 1.3063 -5.6316 -3.5676 H 1 <0> 0.1095 38 H15 -0.5429 -4.1259 -4.7015 H 1 <0> 0.0848 39 H16 0.7313 -2.9071 -4.9450 H 1 <0> 0.0826 40 H17 1.9685 -4.7151 -6.4312 H 1 <0> 0.1083 41 H18 0.3028 -5.7497 -7.8025 H 1 <0> 0.1098 42 H19 -1.9167 -5.8870 -6.3786 H 1 <0> 0.0859 43 H20 -1.5475 -4.2391 -5.8163 H 1 <0> 0.0835 44 H21 -1.7454 -3.4726 -8.3271 H 1 <0> 0.1106 45 H22 -3.6166 -4.6346 -9.3083 H 1 <0> 0.1116 46 H23 -3.4429 -6.3946 -6.6867 H 1 <0> 0.1257 47 H24 -5.1776 -6.4923 -9.1932 H 1 <0> 0.1155 48 H25 -7.1321 -6.8404 -6.7379 H 1 <0> 0.0601 49 H26 -7.3692 -7.5397 -8.3575 H 1 <0> 0.0661 50 H27 -7.4143 -9.8134 -7.3690 H 1 <0> 0.0581 51 H28 -7.1773 -9.1141 -5.7495 H 1 <0> 0.0658 52 H29 -9.2937 -7.8442 -5.9880 H 1 <0> 0.0536 53 H30 -9.5308 -8.5436 -7.6076 H 1 <0> 0.0534 54 H31 -4.9920 -7.2628 -5.6335 H 1 <0> 0.3707 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 2 18 6 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 40 1 26 10 11 1 27 10 41 1 28 11 12 1 29 11 42 1 30 11 43 1 31 12 13 2 32 12 44 1 33 13 14 1 34 13 45 1 35 14 15 2 36 14 46 1 37 15 16 1 38 15 47 1 39 16 17 1 40 16 18 1 41 16 24 1 42 18 19 1 43 18 48 1 44 18 49 1 45 19 20 1 46 19 50 1 47 19 51 1 48 20 21 1 49 20 52 1 50 20 53 1 51 21 22 2 52 21 23 1 53 24 54 1 @MOLECULE ZINC01529509 23 22 0 0 0 SMALL USER_CHARGES N-methylbutane-1,4-diamine @ATOM 1 C1 -0.7955 1.5269 -1.1198 C.3 1 <0> -0.0453 2 C2 1.3525 1.5499 -0.0025 C.3 1 <0> -0.0073 3 C3 2.1364 0.9845 1.1836 C.3 1 <0> -0.1510 4 C4 3.5571 1.5522 1.1730 C.3 1 <0> -0.1525 5 C5 4.3410 0.9869 2.3591 C.3 1 <0> -0.0040 6 H1 -1.8010 1.1074 -1.0883 H 1 <0> 0.1314 7 H2 -0.8526 2.6132 -1.0504 H 1 <0> 0.1252 8 H3 -0.3144 1.2475 -2.0571 H 1 <0> 0.1252 9 H4 1.8485 1.2706 -0.9321 H 1 <0> 0.1344 10 H5 1.3102 2.6363 0.0746 H 1 <0> 0.1344 11 H6 1.6404 1.2638 2.1131 H 1 <0> 0.0995 12 H7 2.1787 -0.1019 1.1064 H 1 <0> 0.0996 13 H8 4.0531 1.2730 0.2435 H 1 <0> 0.0997 14 H9 3.5149 2.6387 1.2501 H 1 <0> 0.0993 15 H10 3.8451 1.2661 3.2887 H 1 <0> 0.1358 16 H11 4.3833 -0.0996 2.2820 H 1 <0> 0.1385 17 H12 6.2435 1.1733 3.1234 H 1 <0> 0.4484 18 H13 6.1640 1.3418 1.4707 H 1 <0> 0.4405 19 N1 -0.0153 0.9979 0.0149 N.4 1 <0> -0.5205 20 H14 0.0315 -0.0254 -0.0540 H 1 <0> 0.4374 21 H15 -0.4755 1.2610 0.8943 H 1 <0> 0.4374 22 N2 5.7000 1.5566 2.3518 N.4 1 <0> -0.6485 23 H16 5.6392 2.5759 2.4586 H 1 <0> 0.4428 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 19 1 5 2 3 1 6 2 9 1 7 2 10 1 8 2 19 1 9 3 4 1 10 3 11 1 11 3 12 1 12 4 5 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 22 1 18 17 22 1 19 18 22 1 20 19 20 1 21 19 21 1 22 22 23 1 @MOLECULE ZINC31623638 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2934 1.6822 0.3346 C.3 1 <0> -0.1441 2 C2 -0.1067 0.2309 -0.1125 C.3 1 <0> -0.0668 3 C3 0.9347 -0.4476 0.7796 C.3 1 <0> -0.1139 4 C4 -1.4186 -0.5021 -0.0000 C.2 1 <0> -0.1468 5 C5 -1.8815 -1.2133 -1.0403 C.2 1 <0> -0.2086 6 C6 -0.9812 -1.5543 -2.1611 C.2 1 <0> 0.5146 7 O1 0.2105 -1.2913 -2.0897 O.co2 1 <0> -0.6862 8 O2 -1.4280 -2.0994 -3.1599 O.co2 1 <0> -0.7179 9 C7 -2.1955 -0.4379 1.2552 C.2 1 <0> 0.5204 10 O3 -3.2596 -1.0325 1.3465 O.co2 1 <0> -0.7080 11 O4 -1.7740 0.2098 2.2024 O.co2 1 <0> -0.6996 12 H1 0.6555 2.2124 0.2532 H 1 <0> 0.0247 13 H2 -1.0353 2.1656 -0.3010 H 1 <0> 0.0277 14 H3 -0.6333 1.7025 1.3700 H 1 <0> 0.0805 15 H4 0.2332 0.2106 -1.1480 H 1 <0> 0.1144 16 H5 1.0677 -1.4815 0.4611 H 1 <0> 0.0419 17 H6 1.8836 0.0826 0.6982 H 1 <0> 0.0260 18 H7 0.5948 -0.4272 1.8150 H 1 <0> 0.0479 19 H8 -2.9119 -1.5363 -1.0578 H 1 <0> 0.0939 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 15 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 5 2 12 4 9 1 13 5 6 1 14 5 19 1 15 6 7 2 16 6 8 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC04467867 60 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2312 2.9666 0.4945 C.3 1 <0> -0.1539 2 C2 -2.1773 1.4868 0.1097 C.3 1 <0> -0.1261 3 C3 -3.4636 0.7944 0.5647 C.3 1 <0> -0.1212 4 C4 -3.4097 -0.6855 0.1800 C.3 1 <0> -0.1147 5 C5 -4.6960 -1.3779 0.6349 C.3 1 <0> -0.1016 6 C6 -4.6429 -2.8355 0.2560 C.2 1 <0> -0.1623 7 C7 -4.8635 -3.7561 1.1614 C.2 1 <0> -0.1496 8 C8 -5.3306 -3.3617 2.5389 C.3 1 <0> -0.0833 9 C9 -6.5867 -4.1212 2.8800 C.2 1 <0> -0.1558 10 C10 -6.6608 -4.7947 4.0011 C.2 1 <0> -0.1472 11 C11 -5.5599 -4.6791 5.0237 C.3 1 <0> -0.0845 12 C12 -6.1510 -4.3020 6.3577 C.2 1 <0> -0.1575 13 C13 -5.8856 -5.0225 7.4190 C.2 1 <0> -0.1451 14 C14 -4.8547 -6.1194 7.3465 C.3 1 <0> -0.0847 15 C15 -3.8385 -5.9270 8.4425 C.2 1 <0> -0.1608 16 C16 -3.5758 -6.9066 9.2716 C.2 1 <0> -0.1475 17 C17 -4.1634 -8.2737 9.0331 C.3 1 <0> -0.1034 18 C18 -3.0466 -9.3192 9.0518 C.3 1 <0> -0.0956 19 C19 -3.6432 -10.7071 8.8097 C.3 1 <0> -0.1403 20 C20 -2.5431 -11.7370 8.8281 C.2 1 <0> 0.4990 21 O1 -1.3950 -11.3946 9.0165 O.2 1 <0> -0.5633 22 N1 -2.8352 -13.0385 8.6354 N.am 1 <0> -0.7015 23 C21 -1.7658 -14.0397 8.6533 C.3 1 <0> 0.0499 24 C22 -2.3534 -15.4067 8.4148 C.2 1 <0> 0.4898 25 O2 -3.5542 -15.5330 8.2455 O.co2 1 <0> -0.6926 26 O3 -1.6280 -16.3864 8.3911 O.co2 1 <0> -0.6892 27 H1 -1.3148 3.4599 0.1703 H 1 <0> 0.0529 28 H2 -3.0875 3.4368 0.0110 H 1 <0> 0.0528 29 H3 -2.3296 3.0574 1.5762 H 1 <0> 0.0535 30 H4 -2.0789 1.3959 -0.9720 H 1 <0> 0.0602 31 H5 -1.3210 1.0166 0.5932 H 1 <0> 0.0610 32 H6 -3.5620 0.8852 1.6464 H 1 <0> 0.0612 33 H7 -4.3199 1.2645 0.0812 H 1 <0> 0.0607 34 H8 -3.3113 -0.7763 -0.9018 H 1 <0> 0.0611 35 H9 -2.5534 -1.1557 0.6635 H 1 <0> 0.0625 36 H10 -4.7944 -1.2871 1.7167 H 1 <0> 0.0758 37 H11 -5.5523 -0.9077 0.1514 H 1 <0> 0.0675 38 H12 -4.4230 -3.1211 -0.7621 H 1 <0> 0.1082 39 H13 -4.7107 -4.7978 0.9208 H 1 <0> 0.1094 40 H14 -4.5545 -3.5973 3.2670 H 1 <0> 0.0839 41 H15 -5.5360 -2.2914 2.5602 H 1 <0> 0.0826 42 H16 -7.4259 -4.1101 2.2002 H 1 <0> 0.1086 43 H17 -7.5108 -5.4329 4.1925 H 1 <0> 0.1104 44 H18 -5.0443 -5.6354 5.1121 H 1 <0> 0.0857 45 H19 -4.8518 -3.9121 4.7102 H 1 <0> 0.0821 46 H20 -6.7935 -3.4376 6.4387 H 1 <0> 0.1079 47 H21 -6.4054 -4.8305 8.3460 H 1 <0> 0.1092 48 H22 -5.3434 -7.0860 7.4698 H 1 <0> 0.0864 49 H23 -4.3556 -6.0855 6.3781 H 1 <0> 0.0822 50 H24 -3.3267 -4.9814 8.5444 H 1 <0> 0.1069 51 H25 -2.9381 -6.7345 10.1261 H 1 <0> 0.1095 52 H26 -4.8864 -8.5002 9.8168 H 1 <0> 0.0706 53 H27 -4.6612 -8.2911 8.0635 H 1 <0> 0.0758 54 H28 -2.3236 -9.0927 8.2682 H 1 <0> 0.0691 55 H29 -2.5488 -9.3018 10.0214 H 1 <0> 0.0690 56 H30 -4.3661 -10.9337 9.5933 H 1 <0> 0.0901 57 H31 -4.1409 -10.7245 7.8401 H 1 <0> 0.0895 58 H32 -3.7534 -13.3124 8.4848 H 1 <0> 0.4075 59 H33 -1.0428 -13.8132 7.8697 H 1 <0> 0.0645 60 H34 -1.2680 -14.0223 9.6229 H 1 <0> 0.0645 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 34 1 13 4 35 1 14 5 6 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 38 1 19 7 8 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 2 25 9 42 1 26 10 11 1 27 10 43 1 28 11 12 1 29 11 44 1 30 11 45 1 31 12 13 2 32 12 46 1 33 13 14 1 34 13 47 1 35 14 15 1 36 14 48 1 37 14 49 1 38 15 16 2 39 15 50 1 40 16 17 1 41 16 51 1 42 17 18 1 43 17 52 1 44 17 53 1 45 18 19 1 46 18 54 1 47 18 55 1 48 19 20 1 49 19 56 1 50 19 57 1 51 20 21 2 52 20 22 am 53 22 23 1 54 22 58 1 55 23 24 1 56 23 59 1 57 23 60 1 58 24 25 2 59 24 26 1 @MOLECULE ZINC40164488 70 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0799 1.5267 -0.0246 C.3 1 <0> -0.1529 2 C2 -0.0629 -0.0032 -0.0345 C.3 1 <0> -0.0503 3 C3 -1.5006 -0.5306 -0.0616 C.3 1 <0> -0.1075 4 C4 -2.2739 0.0181 1.1407 C.3 1 <0> -0.1716 5 C5 -1.5122 -0.3367 2.3989 C.2 1 <0> 0.3625 6 O1 -2.0601 -0.8912 3.3212 O.2 1 <0> -0.4628 7 C6 -0.0452 0.0225 2.4679 C.3 1 <0> -0.1680 8 C7 0.6538 -0.5142 1.2163 C.3 1 <0> -0.0672 9 H1 0.6341 -1.6039 1.2282 H 1 <0> 0.0742 10 C8 2.1036 -0.0228 1.2198 C.3 1 <0> -0.1144 11 C9 2.8242 -0.5268 -0.0311 C.3 1 <0> -0.1145 12 C10 2.1147 0.0157 -1.2732 C.3 1 <0> -0.0730 13 H2 2.1224 1.1056 -1.2595 H 1 <0> 0.0853 14 C11 0.6675 -0.4981 -1.2849 C.3 1 <0> -0.0673 15 H3 0.6796 -1.5880 -1.2758 H 1 <0> 0.0658 16 C12 -0.0760 -0.0423 -2.5358 C.3 1 <0> -0.1179 17 C13 0.6746 -0.4509 -3.8146 C.3 1 <0> -0.1036 18 C14 2.0633 0.1522 -3.7349 C.3 1 <0> -0.0627 19 C15 2.7953 -0.4911 -2.5309 C.3 1 <0> -0.0814 20 H4 2.7254 -1.5774 -2.5880 H 1 <0> 0.0728 21 C16 4.2382 -0.0217 -2.7467 C.3 1 <0> -0.1124 22 C17 4.4271 -0.1744 -4.2807 C.3 1 <0> -0.1326 23 C18 2.9992 -0.1352 -4.9044 C.3 1 <0> 0.1060 24 H5 2.7388 -1.0847 -5.3721 H 1 <0> 0.0632 25 O2 2.9347 0.9236 -5.8619 O.3 1 <0> -0.3553 26 C19 3.1837 0.5076 -7.2061 C.3 1 <0> 0.2200 27 H6 2.4999 -0.2993 -7.4695 H 1 <0> 0.0521 28 C20 2.9678 1.6897 -8.1547 C.3 1 <0> 0.1039 29 H7 3.6226 2.5122 -7.8667 H 1 <0> 0.0778 30 C21 3.2946 1.2522 -9.5858 C.3 1 <0> 0.1251 31 H8 2.6074 0.4634 -9.8919 H 1 <0> 0.0663 32 C22 4.7322 0.7255 -9.6312 C.3 1 <0> 0.0682 33 H9 5.4227 1.5285 -9.3731 H 1 <0> 0.0667 34 C23 4.8800 -0.4193 -8.6257 C.3 1 <0> -0.0003 35 H10 4.2185 -1.2385 -8.9077 H 1 <0> 0.0614 36 O3 4.5314 0.0466 -7.3205 O.3 1 <0> -0.3554 37 C24 6.3069 -0.9040 -8.6221 C.2 1 <0> 0.5067 38 O4 6.9930 -0.7722 -7.6229 O.co2 1 <0> -0.6593 39 O5 6.7753 -1.4280 -9.6184 O.co2 1 <0> -0.6840 40 O6 5.0247 0.2485 -10.9461 O.3 1 <0> -0.5674 41 O7 3.1645 2.3686 -10.4684 O.3 1 <0> -0.5531 42 O8 1.6058 2.1164 -8.0837 O.3 1 <0> -0.5490 43 C25 1.9594 1.6627 -3.5144 C.3 1 <0> -0.1348 44 H11 0.9436 1.9014 -0.0141 H 1 <0> 0.0653 45 H12 -0.5908 1.8901 -0.9162 H 1 <0> 0.0615 46 H13 -0.6047 1.8784 0.8636 H 1 <0> 0.0547 47 H14 -1.9872 -0.2101 -0.9828 H 1 <0> 0.0812 48 H15 -1.4882 -1.6197 -0.0187 H 1 <0> 0.0661 49 H16 -2.3616 1.1013 1.0577 H 1 <0> 0.1004 50 H17 -3.2670 -0.4299 1.1741 H 1 <0> 0.0855 51 H18 0.0640 1.1062 2.5096 H 1 <0> 0.1007 52 H19 0.3993 -0.4260 3.3564 H 1 <0> 0.0863 53 H20 2.1167 1.0671 1.2312 H 1 <0> 0.0674 54 H21 2.6118 -0.3996 2.1074 H 1 <0> 0.0618 55 H22 3.8573 -0.1794 -0.0210 H 1 <0> 0.0664 56 H23 2.8057 -1.6165 -0.0479 H 1 <0> 0.0610 57 H24 -1.0682 -0.4935 -2.5452 H 1 <0> 0.0611 58 H25 -0.1790 1.0426 -2.5141 H 1 <0> 0.0713 59 H26 0.7449 -1.5371 -3.8722 H 1 <0> 0.0608 60 H27 0.1526 -0.0653 -4.6902 H 1 <0> 0.0652 61 H28 4.3543 1.0194 -2.4455 H 1 <0> 0.0669 62 H29 4.9367 -0.6608 -2.2065 H 1 <0> 0.0631 63 H30 5.0425 0.6392 -4.6648 H 1 <0> 0.0828 64 H31 4.8915 -1.1343 -4.5068 H 1 <0> 0.0685 65 H32 5.9208 -0.1005 -11.0476 H 1 <0> 0.4020 66 H33 3.3573 2.1631 -11.3935 H 1 <0> 0.3851 67 H34 1.3290 2.4037 -7.2029 H 1 <0> 0.3817 68 H35 1.3664 1.8595 -2.6213 H 1 <0> 0.0593 69 H36 2.9579 2.0808 -3.3871 H 1 <0> 0.0576 70 H37 1.4798 2.1237 -4.3779 H 1 <0> 0.0569 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 47 1 10 3 48 1 11 4 5 1 12 4 49 1 13 4 50 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 51 1 18 7 52 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 53 1 23 10 54 1 24 11 12 1 25 11 55 1 26 11 56 1 27 12 13 1 28 12 19 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 57 1 34 16 58 1 35 17 18 1 36 17 59 1 37 17 60 1 38 18 23 1 39 18 19 1 40 18 43 1 41 19 20 1 42 19 21 1 43 21 22 1 44 21 61 1 45 21 62 1 46 22 23 1 47 22 63 1 48 22 64 1 49 23 24 1 50 23 25 1 51 25 26 1 52 26 27 1 53 26 36 1 54 26 28 1 55 28 29 1 56 28 30 1 57 28 42 1 58 30 31 1 59 30 32 1 60 30 41 1 61 32 33 1 62 32 34 1 63 32 40 1 64 34 35 1 65 34 36 1 66 34 37 1 67 37 38 2 68 37 39 1 69 40 65 1 70 41 66 1 71 42 67 1 72 43 68 1 73 43 69 1 74 43 70 1 @MOLECULE ZINC40164489 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7157 -0.3210 -0.0693 C.3 1 <0> -0.1494 2 C2 -0.2219 0.0009 -0.1455 C.3 1 <0> -0.0865 3 H1 -0.0849 1.0812 -0.1916 H 1 <0> 0.0740 4 C3 0.3753 -0.6429 -1.3984 C.3 1 <0> -0.1213 5 C4 -0.2649 -0.0257 -2.6435 C.3 1 <0> -0.1522 6 C5 0.3323 -0.6695 -3.8964 C.3 1 <0> 0.0856 7 H2 1.4177 -0.5728 -3.8724 H 1 <0> 0.0950 8 C6 -0.2150 0.0326 -5.1408 C.3 1 <0> 0.0959 9 C7 0.2835 -0.6893 -6.3943 C.3 1 <0> -0.1755 10 C8 -1.7444 0.0051 -5.1107 C.3 1 <0> -0.1479 11 O1 0.2369 1.3881 -5.1603 O.3 1 <0> -0.5540 12 O2 -0.0218 -2.0534 -3.9358 O.3 1 <0> -0.5528 13 C9 0.4824 -0.5500 1.0960 C.3 1 <0> -0.0803 14 H3 -0.0245 -0.2049 1.9972 H 1 <0> 0.0710 15 C10 0.4982 -2.0889 1.0552 C.3 1 <0> -0.1232 16 C11 1.9830 -2.5141 1.0172 C.3 1 <0> -0.1113 17 C12 2.7036 -1.2761 0.4474 C.3 1 <0> -0.0522 18 H4 2.5726 -1.2350 -0.6339 H 1 <0> 0.0855 19 C13 1.9637 -0.0955 1.1124 C.3 1 <0> -0.0458 20 C14 2.3801 0.0381 2.5778 C.3 1 <0> -0.1077 21 C15 3.8873 0.2464 2.7029 C.3 1 <0> -0.1160 22 C16 4.5982 -1.0258 2.2210 C.3 1 <0> -0.0896 23 C17 4.1616 -1.2882 0.7840 C.2 1 <0> -0.0846 24 C18 5.0633 -1.5152 -0.1711 C.2 1 <0> -0.1447 25 C19 6.4791 -1.6558 0.1770 C.2 1 <0> -0.1093 26 C20 7.4043 -1.7779 -0.7972 C.2 1 <0> -0.0885 27 C21 7.0202 -1.7679 -2.2634 C.3 1 <0> -0.1141 28 C22 7.7437 -2.9250 -2.9598 C.3 1 <0> 0.1082 29 H5 7.4123 -3.8704 -2.5303 H 1 <0> 0.0566 30 C23 9.2541 -2.7816 -2.7686 C.3 1 <0> -0.1113 31 C24 9.6093 -2.9591 -1.2889 C.3 1 <0> -0.0798 32 C25 8.8419 -1.9218 -0.4866 C.2 1 <0> -0.0919 33 C26 9.4317 -1.1803 0.4510 C.2 1 <0> -0.1787 34 O3 7.4388 -2.9044 -4.3557 O.3 1 <0> -0.5672 35 C27 2.1635 1.2057 0.3327 C.3 1 <0> -0.1420 36 H6 -2.1219 0.0590 0.8681 H 1 <0> 0.0517 37 H7 -2.2319 0.1495 -0.9062 H 1 <0> 0.0533 38 H8 -1.8576 -1.4007 -0.1156 H 1 <0> 0.0542 39 H9 1.4511 -0.4689 -1.4188 H 1 <0> 0.0729 40 H10 0.1809 -1.7154 -1.3836 H 1 <0> 0.0718 41 H11 -1.3407 -0.1998 -2.6231 H 1 <0> 0.0697 42 H12 -0.0706 1.0467 -2.6582 H 1 <0> 0.0759 43 H13 -0.0611 -1.7233 -6.3794 H 1 <0> 0.0724 44 H14 -0.1064 -0.1891 -7.2808 H 1 <0> 0.0623 45 H15 1.3731 -0.6698 -6.4157 H 1 <0> 0.0574 46 H16 -2.0995 0.5194 -4.2176 H 1 <0> 0.0681 47 H17 -2.1343 0.5053 -5.9972 H 1 <0> 0.0666 48 H18 -2.0890 -1.0288 -5.0958 H 1 <0> 0.0694 49 H19 1.1991 1.4817 -5.1798 H 1 <0> 0.3764 50 H20 -0.9750 -2.2150 -3.9586 H 1 <0> 0.3727 51 H21 0.0173 -2.4910 1.9470 H 1 <0> 0.0596 52 H22 -0.0149 -2.4440 0.1615 H 1 <0> 0.0727 53 H23 2.3431 -2.7385 2.0213 H 1 <0> 0.0659 54 H24 2.1189 -3.3728 0.3597 H 1 <0> 0.0643 55 H25 1.8634 0.8897 3.0204 H 1 <0> 0.0604 56 H26 2.0985 -0.8682 3.1138 H 1 <0> 0.0639 57 H27 4.1924 1.0919 2.0864 H 1 <0> 0.0656 58 H28 4.1452 0.4375 3.7445 H 1 <0> 0.0640 59 H29 5.6782 -0.8824 2.2561 H 1 <0> 0.0723 60 H30 4.3151 -1.8693 2.8507 H 1 <0> 0.0720 61 H31 4.7500 -1.5955 -1.2015 H 1 <0> 0.1140 62 H32 6.7824 -1.6617 1.2135 H 1 <0> 0.1196 63 H33 5.9423 -1.8967 -2.3615 H 1 <0> 0.0766 64 H34 7.3201 -0.8223 -2.7150 H 1 <0> 0.0818 65 H35 9.7677 -3.5411 -3.3582 H 1 <0> 0.0743 66 H36 9.5691 -1.7923 -3.1007 H 1 <0> 0.0711 67 H37 9.3305 -3.9609 -0.9620 H 1 <0> 0.0771 68 H38 10.6800 -2.8110 -1.1480 H 1 <0> 0.0781 69 H39 8.8570 -0.4527 1.0048 H 1 <0> 0.1009 70 H40 10.4844 -1.3070 0.6567 H 1 <0> 0.1046 71 H41 6.4968 -2.9958 -4.5539 H 1 <0> 0.3784 72 H42 1.4894 1.9691 0.7211 H 1 <0> 0.0556 73 H43 3.1947 1.5410 0.4435 H 1 <0> 0.0546 74 H44 1.9487 1.0339 -0.7220 H 1 <0> 0.0640 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 43 1 21 9 44 1 22 9 45 1 23 10 46 1 24 10 47 1 25 10 48 1 26 11 49 1 27 12 50 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 16 53 1 36 16 54 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 35 1 42 20 21 1 43 20 55 1 44 20 56 1 45 21 22 1 46 21 57 1 47 21 58 1 48 22 23 1 49 22 59 1 50 22 60 1 51 23 24 2 52 24 25 1 53 24 61 1 54 25 26 2 55 25 62 1 56 26 32 1 57 26 27 1 58 27 28 1 59 27 63 1 60 27 64 1 61 28 29 1 62 28 30 1 63 28 34 1 64 30 31 1 65 30 65 1 66 30 66 1 67 31 32 1 68 31 67 1 69 31 68 1 70 32 33 2 71 33 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @MOLECULE ZINC13298302 53 56 0 0 0 SMALL USER_CHARGES (3S,5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 0.0210 0.0185 2.4816 C.3 1 <0> -0.1469 2 C2 0.6966 -0.5290 1.2218 C.3 1 <0> -0.0487 3 C3 2.1472 -0.0628 1.1844 C.3 1 <0> -0.1017 4 C4 2.1930 1.4680 1.1393 C.3 1 <0> -0.1522 5 C5 1.4043 2.0160 -0.0458 C.3 1 <0> 0.1075 6 H1 1.8843 1.7002 -0.9738 H 1 <0> 0.0498 7 C6 -0.0422 1.5079 -0.0308 C.3 1 <0> -0.1057 8 C7 -0.0159 -0.0134 -0.0291 C.3 1 <0> -0.0745 9 H2 0.5814 -0.3188 -0.9043 H 1 <0> 0.0674 10 C8 -1.3908 -0.6464 -0.1719 C.3 1 <0> -0.1121 11 C9 -1.2085 -2.1358 -0.5103 C.3 1 <0> -0.1096 12 C10 0.2049 -2.5606 -0.1342 C.3 1 <0> -0.0665 13 H3 0.8920 -2.0599 -0.8461 H 1 <0> 0.0628 14 C11 0.5677 -2.0508 1.2604 C.3 1 <0> -0.0717 15 H4 -0.2479 -2.2640 1.9522 H 1 <0> 0.0794 16 C12 1.8422 -2.7211 1.7528 C.3 1 <0> -0.1069 17 C13 1.6366 -4.2274 1.9652 C.3 1 <0> -0.1030 18 C14 0.5052 -4.7461 1.1145 C.3 1 <0> -0.0455 19 C15 0.4591 -4.0323 -0.2510 C.3 1 <0> -0.0750 20 H5 1.4371 -4.1799 -0.7577 H 1 <0> 0.0659 21 C16 -0.5830 -4.8646 -1.0127 C.3 1 <0> -0.1139 22 C17 -0.2599 -6.3200 -0.5753 C.3 1 <0> -0.1584 23 C18 0.6777 -6.2112 0.6531 C.3 1 <0> 0.1003 24 H6 1.7083 -6.3897 0.3716 H 1 <0> 0.0582 25 O1 0.2563 -7.0951 1.6888 O.3 1 <0> -0.5569 26 C19 -0.8265 -4.6723 1.8631 C.3 1 <0> -0.1341 27 O2 1.3998 3.4451 0.0113 O.3 1 <0> -0.5706 28 H7 -1.0195 -0.3053 2.5058 H 1 <0> 0.0558 29 H8 0.5390 -0.3569 3.3641 H 1 <0> 0.0535 30 H9 0.0624 1.1077 2.4719 H 1 <0> 0.0592 31 H10 2.6703 -0.4149 2.0776 H 1 <0> 0.0691 32 H11 2.6422 -0.4706 0.2996 H 1 <0> 0.0623 33 H12 1.8130 1.8924 2.0657 H 1 <0> 0.0731 34 H13 3.2402 1.7820 1.0343 H 1 <0> 0.0573 35 H14 -0.5454 1.8526 -0.9434 H 1 <0> 0.0641 36 H15 -0.5766 1.9024 0.8250 H 1 <0> 0.0745 37 H16 -1.9651 -0.5451 0.7443 H 1 <0> 0.0658 38 H17 -1.9306 -0.1609 -0.9906 H 1 <0> 0.0615 39 H18 -1.9373 -2.7197 0.0471 H 1 <0> 0.0648 40 H19 -1.3626 -2.2797 -1.5795 H 1 <0> 0.0619 41 H20 2.6416 -2.5674 1.0216 H 1 <0> 0.0595 42 H21 2.1520 -2.2670 2.6993 H 1 <0> 0.0620 43 H22 2.5629 -4.7581 1.7085 H 1 <0> 0.0578 44 H23 1.4223 -4.4202 3.0236 H 1 <0> 0.0634 45 H24 -0.4410 -4.7548 -2.0905 H 1 <0> 0.0626 46 H25 -1.5968 -4.5891 -0.7376 H 1 <0> 0.0741 47 H26 0.2424 -6.8497 -1.3835 H 1 <0> 0.0635 48 H27 -1.1776 -6.8392 -0.3004 H 1 <0> 0.0728 49 H28 0.3385 -8.0320 1.4640 H 1 <0> 0.3739 50 H29 -0.9908 -3.6531 2.2126 H 1 <0> 0.0557 51 H30 -1.6363 -4.9617 1.1933 H 1 <0> 0.0538 52 H31 -0.8015 -5.3496 2.7167 H 1 <0> 0.0639 53 H32 2.2817 3.8417 0.0056 H 1 <0> 0.3768 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC13298303 53 56 0 0 0 SMALL USER_CHARGES (3S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol @ATOM 1 C1 -1.6949 1.0029 -1.7567 C.3 1 <0> -0.1493 2 C2 -0.9795 2.1183 -0.9947 C.3 1 <0> -0.0441 3 C3 -2.0419 2.9840 -0.3149 C.3 1 <0> -0.1030 4 C4 -2.9882 3.5735 -1.3589 C.3 1 <0> -0.1497 5 C5 -2.2434 4.3504 -2.4389 C.3 1 <0> 0.1071 6 H1 -1.7865 5.2379 -1.9959 H 1 <0> 0.0504 7 C6 -1.1473 3.4910 -3.0848 C.3 1 <0> -0.1046 8 C7 -0.2207 3.0047 -1.9828 C.3 1 <0> -0.0736 9 H2 0.1399 3.8897 -1.4310 H 1 <0> 0.0657 10 C8 1.0010 2.2525 -2.4913 C.3 1 <0> -0.1101 11 C9 2.0293 2.2858 -1.3522 C.3 1 <0> -0.1123 12 C10 1.3606 2.1564 0.0006 C.3 1 <0> -0.0511 13 H3 1.1934 3.2145 0.3485 H 1 <0> 0.0538 14 C11 -0.0185 1.5122 0.0104 C.3 1 <0> -0.0602 15 H4 -0.4537 1.7833 1.0019 H 1 <0> 0.0520 16 C12 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1057 17 C13 0.8674 -0.5538 1.1552 C.3 1 <0> -0.1064 18 C14 2.2686 -0.0156 0.9815 C.3 1 <0> -0.0492 19 C15 2.2317 1.5220 1.0488 C.3 1 <0> -0.0787 20 H5 1.8264 1.8138 2.0471 H 1 <0> 0.0641 21 C16 3.7251 1.8704 1.0566 C.3 1 <0> -0.1131 22 C17 4.3146 0.7968 2.0166 C.3 1 <0> -0.1576 23 C18 3.2514 -0.3271 2.1252 C.3 1 <0> 0.1020 24 H6 2.7375 -0.2844 3.0786 H 1 <0> 0.0578 25 O1 3.8498 -1.6046 1.9140 O.3 1 <0> -0.5571 26 C19 2.8836 -0.5628 -0.3035 C.3 1 <0> -0.1284 27 O2 -3.1703 4.7627 -3.4482 O.3 1 <0> -0.5703 28 H7 -2.2499 0.3810 -1.0543 H 1 <0> 0.0550 29 H8 -2.3849 1.4404 -2.4783 H 1 <0> 0.0594 30 H9 -0.9601 0.3918 -2.2810 H 1 <0> 0.0584 31 H10 -1.5475 3.7898 0.2319 H 1 <0> 0.0607 32 H11 -2.6056 2.3691 0.3894 H 1 <0> 0.0654 33 H12 -3.6741 4.2680 -0.8501 H 1 <0> 0.0567 34 H13 -3.5976 2.7957 -1.8139 H 1 <0> 0.0741 35 H14 -0.5744 4.1217 -3.7809 H 1 <0> 0.0638 36 H15 -1.5816 2.6777 -3.6531 H 1 <0> 0.0769 37 H16 1.4115 2.7633 -3.3631 H 1 <0> 0.0624 38 H17 0.7599 1.2266 -2.7422 H 1 <0> 0.0685 39 H18 2.5247 3.2729 -1.3943 H 1 <0> 0.0513 40 H19 2.7921 1.5467 -1.5280 H 1 <0> 0.0711 41 H20 -1.0116 -0.3881 0.1795 H 1 <0> 0.0603 42 H21 0.3676 -0.3851 -0.9436 H 1 <0> 0.0689 43 H22 0.4544 -0.2263 2.1096 H 1 <0> 0.0586 44 H23 0.8774 -1.6439 1.1139 H 1 <0> 0.0664 45 H24 4.1631 1.7972 0.0667 H 1 <0> 0.0734 46 H25 3.8797 2.8704 1.4688 H 1 <0> 0.0624 47 H26 5.2419 0.3988 1.6077 H 1 <0> 0.0733 48 H27 4.4939 1.2351 2.9982 H 1 <0> 0.0641 49 H28 4.4806 -1.8618 2.6003 H 1 <0> 0.3739 50 H29 2.2821 -0.2489 -1.1566 H 1 <0> 0.0566 51 H30 3.8978 -0.1789 -0.4131 H 1 <0> 0.0527 52 H31 2.9101 -1.6516 -0.2586 H 1 <0> 0.0608 53 H32 -3.8944 5.3112 -3.1168 H 1 <0> 0.3767 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC30730192 57 56 0 0 0 SMALL USER_CHARGES (9S,10S)-9,10-dihydroxyoctadecanoic acid @ATOM 1 C1 1.6483 1.9349 9.9786 C.3 1 <0> -0.1550 2 C2 2.3350 1.3938 8.7229 C.3 1 <0> -0.1267 3 C3 1.5578 1.8416 7.4835 C.3 1 <0> -0.1216 4 C4 2.2445 1.3006 6.2278 C.3 1 <0> -0.1215 5 C5 1.4673 1.7483 4.9884 C.3 1 <0> -0.1202 6 C6 2.1541 1.2073 3.7327 C.3 1 <0> -0.1203 7 C7 1.3768 1.6551 2.4933 C.3 1 <0> -0.1172 8 C8 2.0636 1.1140 1.2377 C.3 1 <0> -0.1065 9 C9 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1257 10 H1 1.1154 2.6484 0.0058 H 1 <0> 0.0600 11 C10 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0851 12 H2 3.0338 1.5954 -1.3121 H 1 <0> 0.0531 13 C11 1.2036 1.4640 -2.4970 C.3 1 <0> -0.1563 14 C12 2.0078 1.1447 -3.7589 C.3 1 <0> -0.1201 15 C13 1.1717 1.4813 -4.9952 C.3 1 <0> -0.1182 16 C14 1.9759 1.1621 -6.2571 C.3 1 <0> -0.1199 17 C15 1.1398 1.4987 -7.4935 C.3 1 <0> -0.1201 18 C16 1.9440 1.1794 -8.7553 C.3 1 <0> -0.0993 19 C17 1.1079 1.5160 -9.9917 C.3 1 <0> -0.1587 20 C18 1.9000 1.2015 -11.2346 C.2 1 <0> 0.4569 21 O1 3.0184 0.7541 -11.1411 O.co2 1 <0> -0.6426 22 O2 1.3629 1.4185 -12.4455 O.co2 1 <0> -0.7797 23 O3 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5870 24 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5877 25 H3 2.2071 1.6129 10.8697 H 1 <0> 0.0529 26 H4 0.6203 1.5469 10.0304 H 1 <0> 0.0535 27 H5 1.6238 3.0339 9.9384 H 1 <0> 0.0534 28 H6 3.3630 1.7818 8.6711 H 1 <0> 0.0603 29 H7 2.3595 0.2948 8.7631 H 1 <0> 0.0606 30 H8 0.5298 1.4535 7.5353 H 1 <0> 0.0608 31 H9 1.5332 2.9406 7.4433 H 1 <0> 0.0604 32 H10 3.2724 1.6887 6.1760 H 1 <0> 0.0603 33 H11 2.2691 0.2016 6.2680 H 1 <0> 0.0609 34 H12 0.4394 1.3601 5.0402 H 1 <0> 0.0610 35 H13 1.4426 2.8473 4.9482 H 1 <0> 0.0598 36 H14 3.1820 1.5954 3.6809 H 1 <0> 0.0590 37 H15 2.1788 0.1083 3.7729 H 1 <0> 0.0612 38 H16 0.3488 1.2670 2.5452 H 1 <0> 0.0688 39 H17 1.3522 2.7541 2.4531 H 1 <0> 0.0558 40 H18 3.0916 1.5021 1.1860 H 1 <0> 0.0702 41 H19 2.0882 0.0150 1.2779 H 1 <0> 0.0788 42 H20 0.2805 0.8658 -2.4893 H 1 <0> 0.0742 43 H21 0.9474 2.5337 -2.4863 H 1 <0> 0.0684 44 H22 2.9309 1.7429 -3.7665 H 1 <0> 0.0614 45 H23 2.2640 0.0750 -3.7696 H 1 <0> 0.0625 46 H24 0.2486 0.8831 -4.9875 H 1 <0> 0.0609 47 H25 0.9155 2.5510 -4.9845 H 1 <0> 0.0597 48 H26 2.8990 1.7603 -6.2647 H 1 <0> 0.0599 49 H27 2.2321 0.0924 -6.2678 H 1 <0> 0.0607 50 H28 0.2167 0.9005 -7.4858 H 1 <0> 0.0561 51 H29 0.8836 2.5684 -7.4828 H 1 <0> 0.0556 52 H30 2.8671 1.7776 -8.7629 H 1 <0> 0.0586 53 H31 2.2002 0.1097 -8.7660 H 1 <0> 0.0589 54 H32 0.1848 0.9178 -9.9840 H 1 <0> 0.0615 55 H33 0.8517 2.5857 -9.9810 H 1 <0> 0.0613 56 H34 2.8065 -0.7786 -2.0375 H 1 <0> 0.4011 57 H35 -0.7178 1.1692 -0.8099 H 1 <0> 0.3996 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 38 1 22 7 39 1 23 8 9 1 24 8 40 1 25 8 41 1 26 9 10 1 27 9 11 1 28 9 24 1 29 11 12 1 30 11 13 1 31 11 23 1 32 13 14 1 33 13 42 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 16 1 39 15 46 1 40 15 47 1 41 16 17 1 42 16 48 1 43 16 49 1 44 17 18 1 45 17 50 1 46 17 51 1 47 18 19 1 48 18 52 1 49 18 53 1 50 19 20 1 51 19 54 1 52 19 55 1 53 20 21 2 54 20 22 1 55 23 56 1 56 24 57 1 @MOLECULE ZINC04658588 15 14 0 0 0 SMALL USER_CHARGES 1-aminopropan-2-ol @ATOM 1 C1 0.0111 1.0724 2.5063 C.3 1 <0> -0.1918 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0776 3 H1 -1.7514 1.2020 1.2746 H 1 <0> 0.1245 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0409 5 O1 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5588 6 H2 1.0337 1.4497 2.4986 H 1 <0> 0.0722 7 H3 -0.4990 1.4239 3.4031 H 1 <0> 0.0879 8 H4 0.0259 -0.0175 2.5003 H 1 <0> 0.0805 9 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1450 10 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1347 11 H7 -0.2694 1.2597 -2.0273 H 1 <0> 0.4402 12 H8 -1.6917 1.2898 -1.1659 H 1 <0> 0.4385 13 H9 0.1297 3.4134 1.2685 H 1 <0> 0.3908 14 N1 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6428 15 H10 -0.6943 2.6238 -1.1711 H 1 <0> 0.4424 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 4 9 1 9 4 10 1 10 4 14 1 11 5 13 1 12 11 14 1 13 12 14 1 14 14 15 1 @MOLECULE ZINC04467880 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0952 1.5247 -0.0329 C.3 1 <0> -0.1490 2 C2 -0.0789 -0.0052 -0.0440 C.3 1 <0> -0.0479 3 C3 -1.5157 -0.5313 -0.0648 C.3 1 <0> -0.1091 4 C4 -1.4964 -2.0612 -0.0824 C.3 1 <0> -0.1533 5 C5 -0.7831 -2.5769 1.1691 C.3 1 <0> 0.1049 6 H1 -1.3124 -2.2315 2.0572 H 1 <0> 0.0513 7 C6 0.6522 -2.0479 1.1930 C.3 1 <0> -0.1104 8 C7 0.6326 -0.5179 1.2104 C.3 1 <0> -0.0716 9 H2 0.1007 -0.1728 2.0970 H 1 <0> 0.0700 10 C8 2.0678 0.0120 1.2350 C.3 1 <0> -0.1152 11 C9 2.8132 -0.4719 -0.0106 C.3 1 <0> -0.1164 12 C10 2.1022 0.0444 -1.2624 C.3 1 <0> -0.0743 13 H3 2.0838 1.1342 -1.2522 H 1 <0> 0.0830 14 C11 0.6651 -0.4989 -1.2855 C.3 1 <0> -0.0706 15 H4 0.6998 -1.5882 -1.2653 H 1 <0> 0.0725 16 C12 -0.0777 -0.0678 -2.5453 C.3 1 <0> -0.1193 17 C13 0.6934 -0.4672 -3.8148 C.3 1 <0> -0.1023 18 C14 2.0667 0.1689 -3.7269 C.3 1 <0> -0.0580 19 C15 2.8110 -0.4445 -2.5115 C.3 1 <0> -0.0820 20 H5 2.7724 -1.5323 -2.5681 H 1 <0> 0.0724 21 C16 4.2422 0.0661 -2.7113 C.3 1 <0> -0.1121 22 C17 4.4531 -0.0814 -4.2430 C.3 1 <0> -0.1550 23 C18 3.0188 -0.1009 -4.8873 C.3 1 <0> 0.1087 24 H6 2.7858 -1.0589 -5.3522 H 1 <0> 0.0605 25 O1 2.9359 0.9513 -5.8507 O.3 1 <0> -0.5620 26 C19 1.9251 1.6774 -3.5143 C.3 1 <0> -0.1340 27 O2 -0.7639 -4.0056 1.1517 O.3 1 <0> -0.5697 28 H7 0.9285 1.8988 -0.0177 H 1 <0> 0.0627 29 H8 -0.6020 1.8892 -0.9264 H 1 <0> 0.0575 30 H9 -0.6236 1.8760 0.8533 H 1 <0> 0.0528 31 H10 -2.0428 -0.1846 0.8241 H 1 <0> 0.0620 32 H11 -2.0246 -0.1639 -0.9560 H 1 <0> 0.0694 33 H12 -2.5193 -2.4373 -0.0985 H 1 <0> 0.0613 34 H13 -0.9679 -2.4076 -0.9705 H 1 <0> 0.0740 35 H14 1.1598 -2.4149 2.0851 H 1 <0> 0.0662 36 H15 1.1818 -2.3943 0.3055 H 1 <0> 0.0768 37 H16 2.0524 1.1018 1.2485 H 1 <0> 0.0671 38 H17 2.5752 -0.3549 2.1273 H 1 <0> 0.0616 39 H18 3.8356 -0.0946 0.0083 H 1 <0> 0.0616 40 H19 2.8282 -1.5617 -0.0246 H 1 <0> 0.0636 41 H20 -1.0593 -0.5414 -2.5604 H 1 <0> 0.0620 42 H21 -0.2054 1.0146 -2.5313 H 1 <0> 0.0695 43 H22 0.7895 -1.5518 -3.8644 H 1 <0> 0.0603 44 H23 0.1702 -0.0996 -4.6975 H 1 <0> 0.0647 45 H24 4.3249 1.1102 -2.4094 H 1 <0> 0.0700 46 H25 4.9525 -0.5526 -2.1628 H 1 <0> 0.0657 47 H26 5.0492 0.7495 -4.6203 H 1 <0> 0.0739 48 H27 4.9475 -1.0275 -4.4632 H 1 <0> 0.0628 49 H28 3.5200 0.8340 -6.6124 H 1 <0> 0.3744 50 H29 1.3242 1.8640 -2.6242 H 1 <0> 0.0608 51 H30 2.9126 2.1205 -3.3855 H 1 <0> 0.0531 52 H31 1.4375 2.1224 -4.3817 H 1 <0> 0.0576 53 H32 -1.6418 -4.4106 1.1363 H 1 <0> 0.3770 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 7 1 16 5 27 1 17 7 8 1 18 7 35 1 19 7 36 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 37 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 23 1 40 18 19 1 41 18 26 1 42 19 20 1 43 19 21 1 44 21 22 1 45 21 45 1 46 21 46 1 47 22 23 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 25 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC18847046 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1424 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1556 3 C3 0.0057 -0.6865 -1.2084 C.ar 1 <0> 0.1146 4 C4 0.0254 -2.0919 -1.1857 C.ar 1 <0> 0.0189 5 C5 0.0408 -2.7431 0.0474 C.ar 1 <0> -0.0789 6 C6 0.0361 -1.9836 1.1979 C.ar 1 <0> 0.0838 7 N1 0.0219 -0.6634 1.1422 N.ar 1 <0> -0.4304 8 C7 0.0239 -2.5347 -2.5884 C.ar 1 <0> -0.1673 9 C8 0.0375 -3.7874 -3.2002 C.ar 1 <0> 0.0049 10 C9 0.0309 -3.8808 -4.5734 C.ar 1 <0> -0.2172 11 C10 0.0111 -2.7283 -5.3537 C.ar 1 <0> 0.2058 12 C11 -0.0026 -1.4801 -4.7588 C.ar 1 <0> -0.1848 13 C12 0.0034 -1.3698 -3.3723 C.ar 1 <0> 0.2065 14 N2 -0.0072 -0.2742 -2.5278 N.pl3 1 <0> -0.5835 15 H1 -0.0219 0.6508 -2.8196 H 1 <0> 0.4355 16 O1 0.0057 -2.8305 -6.7086 O.3 1 <0> -0.3026 17 C13 0.0210 -4.1488 -7.2598 C.3 1 <0> 0.0197 18 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1154 19 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1057 20 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1048 21 H5 0.0557 -3.8217 0.1000 H 1 <0> 0.1843 22 H6 0.0478 -2.4751 2.1595 H 1 <0> 0.2108 23 H7 0.0536 -4.6834 -2.5974 H 1 <0> 0.1456 24 H8 0.0415 -4.8513 -5.0470 H 1 <0> 0.1504 25 H9 -0.0176 -0.5905 -5.3710 H 1 <0> 0.1490 26 H10 0.9199 -4.6699 -6.9305 H 1 <0> 0.0657 27 H11 -0.8598 -4.6944 -6.9214 H 1 <0> 0.0657 28 H12 0.0146 -4.0877 -8.3481 H 1 <0> 0.1130 29 H13 0.0229 -0.1610 1.9720 H 1 <0> 0.4514 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 ar 6 2 3 ar 7 3 14 1 8 3 4 ar 9 4 5 ar 10 4 8 1 11 5 6 ar 12 5 21 1 13 6 7 ar 14 6 22 1 15 7 29 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 23 1 20 10 11 ar 21 10 24 1 22 11 12 ar 23 11 16 1 24 12 13 ar 25 12 25 1 26 13 14 1 27 14 15 1 28 16 17 1 29 17 26 1 30 17 27 1 31 17 28 1 @MOLECULE ZINC04544899 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol @ATOM 1 C1 -5.0604 3.4946 -2.7843 C.3 1 <0> 0.0819 2 C2 -4.3377 2.4350 -1.9503 C.3 1 <0> 0.0729 3 H1 -4.7355 2.4372 -0.9355 H 1 <0> 0.0737 4 C3 -2.8399 2.7495 -1.9121 C.3 1 <0> 0.0846 5 H2 -2.6811 3.7115 -1.4249 H 1 <0> 0.0726 6 C4 -2.1155 1.6521 -1.1264 C.3 1 <0> 0.1109 7 H3 -2.4692 1.6479 -0.0954 H 1 <0> 0.0870 8 C5 -2.4084 0.2962 -1.7761 C.3 1 <0> 0.0781 9 H4 -1.9420 -0.4964 -1.1911 H 1 <0> 0.0869 10 C6 -3.9229 0.0764 -1.8195 C.3 1 <0> 0.2373 11 H5 -4.3153 0.0478 -0.8030 H 1 <0> 0.0534 12 O1 -4.5379 1.1478 -2.5379 O.3 1 <0> -0.3793 13 O2 -4.2062 -1.1613 -2.4750 O.3 1 <0> -0.5381 14 O3 -1.8853 0.2809 -3.1058 O.3 1 <0> -0.5155 15 O4 -0.7081 1.8984 -1.1480 O.3 1 <0> -0.3232 16 C7 -0.0173 1.4248 0.0099 C.3 1 <0> 0.2173 17 H6 -0.5272 1.7765 0.9068 H 1 <0> 0.0552 18 C8 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0682 19 H7 1.4075 3.0421 0.0495 H 1 <0> 0.0674 20 C9 2.1706 1.3929 1.2107 C.3 1 <0> 0.0785 21 H8 1.7022 1.7508 2.1275 H 1 <0> 0.0767 22 C10 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0915 23 H9 2.5985 -0.5446 2.0570 H 1 <0> 0.0723 24 C11 0.6501 -0.5850 1.1355 C.3 1 <0> 0.1112 25 H10 0.1489 -0.2596 2.0471 H 1 <0> 0.0774 26 O5 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3646 27 C12 0.5854 -2.1103 1.0339 C.3 1 <0> 0.0893 28 O6 -0.7762 -2.5359 1.1177 O.3 1 <0> -0.5702 29 O7 2.7849 -0.6090 -0.0002 O.3 1 <0> -0.5272 30 O8 3.5331 1.8218 1.1709 O.3 1 <0> -0.5474 31 O9 2.0724 1.5369 -1.2020 O.3 1 <0> -0.5219 32 O10 -2.3282 2.7991 -3.2454 O.3 1 <0> -0.5129 33 O11 -6.4701 3.2682 -2.7242 O.3 1 <0> -0.5631 34 H11 -4.8343 4.4848 -2.3887 H 1 <0> 0.0657 35 H12 -4.7263 3.4321 -3.8199 H 1 <0> 0.0626 36 H13 -5.1492 -1.3654 -2.5395 H 1 <0> 0.3914 37 H14 -2.0352 -0.5496 -3.5779 H 1 <0> 0.3748 38 H15 1.0078 -2.4293 0.0811 H 1 <0> 0.0701 39 H16 1.1554 -2.5533 1.8506 H 1 <0> 0.0629 40 H17 -0.8930 -3.4941 1.0603 H 1 <0> 0.3842 41 H18 3.7186 -0.3614 -0.0448 H 1 <0> 0.3844 42 H19 3.6439 2.7822 1.1937 H 1 <0> 0.3860 43 H20 1.6466 1.8525 -2.0108 H 1 <0> 0.3845 44 H21 -2.7428 3.4734 -3.8009 H 1 <0> 0.3675 45 H22 -6.9926 3.9043 -3.2315 H 1 <0> 0.3850 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 37 1 22 15 16 1 23 16 17 1 24 16 26 1 25 16 18 1 26 18 19 1 27 18 20 1 28 18 31 1 29 20 21 1 30 20 22 1 31 20 30 1 32 22 23 1 33 22 24 1 34 22 29 1 35 24 25 1 36 24 26 1 37 24 27 1 38 27 28 1 39 27 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC04544901 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol @ATOM 1 C1 4.6875 3.7633 1.3639 C.3 1 <0> 0.0791 2 C2 3.2714 3.1857 1.3208 C.3 1 <0> 0.0669 3 H1 2.7298 3.4835 2.2186 H 1 <0> 0.0919 4 C3 2.5411 3.7162 0.0843 C.3 1 <0> 0.0873 5 H2 3.1042 3.4545 -0.8116 H 1 <0> 0.0788 6 C4 1.1462 3.0870 0.0156 C.3 1 <0> 0.1145 7 H3 0.6415 3.4172 -0.8923 H 1 <0> 0.0759 8 C5 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0660 9 H4 1.8230 1.2546 -0.8995 H 1 <0> 0.0752 10 C6 2.0651 1.1145 1.2380 C.3 1 <0> 0.2325 11 H5 2.2048 0.0338 1.2092 H 1 <0> 0.0955 12 O1 3.3400 1.7597 1.2566 O.3 1 <0> -0.3845 13 O2 1.3342 1.4693 2.4135 O.3 1 <0> -0.5361 14 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4882 15 O4 0.3859 3.4841 1.1585 O.3 1 <0> -0.3191 16 C7 -1.0222 3.5526 0.9247 C.3 1 <0> 0.2289 17 H6 -1.2133 4.1377 0.0251 H 1 <0> 0.0419 18 C8 -1.7067 4.2180 2.1216 C.3 1 <0> 0.0685 19 H7 -1.3439 5.2404 2.2267 H 1 <0> 0.0601 20 C9 -3.2208 4.2334 1.8903 C.3 1 <0> 0.0786 21 H8 -3.4494 4.8367 1.0117 H 1 <0> 0.0729 22 C10 -3.7067 2.7980 1.6667 C.3 1 <0> 0.0916 23 H9 -4.7743 2.8039 1.4470 H 1 <0> 0.0648 24 C11 -2.9450 2.1875 0.4874 C.3 1 <0> 0.1077 25 H10 -3.1614 2.7548 -0.4179 H 1 <0> 0.0671 26 O5 -1.5417 2.2324 0.7539 O.3 1 <0> -0.3111 27 C12 -3.3816 0.7338 0.2952 C.3 1 <0> 0.0980 28 O6 -2.7576 0.1996 -0.8741 O.3 1 <0> -0.5609 29 O7 -3.4657 2.0235 2.8432 O.3 1 <0> -0.5256 30 O8 -3.8737 4.7862 3.0349 O.3 1 <0> -0.5500 31 O9 -1.4127 3.4811 3.3102 O.3 1 <0> -0.5202 32 O10 2.4201 5.1372 0.1742 O.3 1 <0> -0.5467 33 O11 5.3293 3.3608 2.5756 O.3 1 <0> -0.5609 34 H11 5.2568 3.3936 0.5111 H 1 <0> 0.0551 35 H12 4.6375 4.8514 1.3233 H 1 <0> 0.0603 36 H13 1.7695 1.2156 3.2389 H 1 <0> 0.3745 37 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.3674 38 H15 -3.0856 0.1475 1.1651 H 1 <0> 0.0660 39 H16 -4.4647 0.6919 0.1804 H 1 <0> 0.0525 40 H17 -2.9896 -0.7209 -1.0580 H 1 <0> 0.3762 41 H18 -3.9185 2.3539 3.6312 H 1 <0> 0.3805 42 H19 -3.6128 5.6955 3.2356 H 1 <0> 0.3842 43 H20 -0.4694 3.4263 3.5157 H 1 <0> 0.3805 44 H21 3.2667 5.6015 0.2260 H 1 <0> 0.3803 45 H22 6.2330 3.6918 2.6707 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 37 1 22 15 16 1 23 16 17 1 24 16 26 1 25 16 18 1 26 18 19 1 27 18 20 1 28 18 31 1 29 20 21 1 30 20 22 1 31 20 30 1 32 22 23 1 33 22 24 1 34 22 29 1 35 24 25 1 36 24 26 1 37 24 27 1 38 27 28 1 39 27 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC04544903 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol @ATOM 1 C1 -4.6996 6.1435 -4.5873 C.3 1 <0> 0.0825 2 C2 -3.9186 5.2396 -3.6313 C.3 1 <0> 0.0764 3 H1 -4.3972 5.2466 -2.6520 H 1 <0> 0.0761 4 C3 -2.4829 5.7548 -3.4998 C.3 1 <0> 0.0830 5 H2 -2.0175 5.7879 -4.4849 H 1 <0> 0.0903 6 C4 -1.6909 4.8097 -2.5910 C.3 1 <0> 0.1166 7 H3 -2.1257 4.8156 -1.5915 H 1 <0> 0.0831 8 C5 -1.7512 3.3919 -3.1677 C.3 1 <0> 0.0751 9 H4 -1.2361 2.7038 -2.4973 H 1 <0> 0.0981 10 C6 -3.2157 2.9692 -3.3102 C.3 1 <0> 0.2362 11 H5 -3.6849 2.9465 -2.3266 H 1 <0> 0.0598 12 O1 -3.9014 3.9057 -4.1438 O.3 1 <0> -0.3832 13 O2 -3.2813 1.6691 -3.8996 O.3 1 <0> -0.5378 14 O3 -1.1211 3.3708 -4.4500 O.3 1 <0> -0.5388 15 O4 -0.3302 5.2406 -2.5230 O.3 1 <0> -0.3281 16 C7 0.3183 4.9255 -1.2892 C.3 1 <0> 0.2222 17 H6 -0.3050 5.2526 -0.4570 H 1 <0> 0.0580 18 C8 1.6707 5.6401 -1.2262 C.3 1 <0> 0.0677 19 H7 1.5141 6.7186 -1.2456 H 1 <0> 0.0695 20 C9 2.3856 5.2499 0.0711 C.3 1 <0> 0.0786 21 H8 1.8019 5.5912 0.9260 H 1 <0> 0.0775 22 C10 2.5305 3.7259 0.1231 C.3 1 <0> 0.0917 23 H9 2.9885 3.4354 1.0686 H 1 <0> 0.0726 24 C11 1.1449 3.0852 0.0077 C.3 1 <0> 0.1116 25 H10 0.5325 3.3881 0.8570 H 1 <0> 0.0780 26 O5 0.5227 3.5136 -1.2054 O.3 1 <0> -0.3678 27 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0894 28 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5703 29 O7 3.3513 3.2871 -0.9612 O.3 1 <0> -0.5276 30 O8 3.6800 5.8545 0.1041 O.3 1 <0> -0.5479 31 O9 2.4686 5.2520 -2.3464 O.3 1 <0> -0.5223 32 O10 -2.4943 7.0658 -2.9315 O.3 1 <0> -0.5517 33 O11 -6.0681 5.7333 -4.6195 O.3 1 <0> -0.5625 34 H11 -4.6378 7.1759 -4.2432 H 1 <0> 0.0650 35 H12 -4.2740 6.0679 -5.5879 H 1 <0> 0.0623 36 H13 -4.1813 1.3368 -4.0202 H 1 <0> 0.3938 37 H14 -1.1226 2.5020 -4.8748 H 1 <0> 0.3859 38 H15 1.8401 1.2428 0.8812 H 1 <0> 0.0632 39 H16 1.8231 1.2523 -0.8987 H 1 <0> 0.0699 40 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3841 41 H18 4.2456 3.6548 -0.9513 H 1 <0> 0.3844 42 H19 3.6639 6.8207 0.0675 H 1 <0> 0.3863 43 H20 2.0737 5.4647 -3.2031 H 1 <0> 0.3825 44 H21 -2.9795 7.7176 -3.4557 H 1 <0> 0.3813 45 H22 -6.6239 6.2636 -5.2068 H 1 <0> 0.3853 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 37 1 22 15 16 1 23 16 17 1 24 16 26 1 25 16 18 1 26 18 19 1 27 18 20 1 28 18 31 1 29 20 21 1 30 20 22 1 31 20 30 1 32 22 23 1 33 22 24 1 34 22 29 1 35 24 25 1 36 24 26 1 37 24 27 1 38 27 28 1 39 27 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC24492326 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1095 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0350 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1327 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.3254 5 O1 -1.8763 -1.2222 -0.7306 O.2 1 <0> -0.4676 6 O2 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5398 7 O3 1.3220 2.0204 0.0003 O.3 1 <0> -0.7462 8 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.1245 9 O4 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1871 10 O5 1.1965 4.2306 1.3521 O.3 1 <0> -1.1858 11 O6 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1645 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0425 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0483 14 H4 -1.9922 -0.2781 1.0084 H 1 <0> 0.0994 15 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3737 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 14 1 10 6 15 1 11 7 8 1 12 8 9 2 13 8 10 1 14 8 11 1 @MOLECULE ZINC04544905 45 46 0 0 0 SMALL USER_CHARGES 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol @ATOM 1 C1 -2.7435 6.5871 -5.8379 C.3 1 <0> 0.0782 2 C2 -1.9182 5.6886 -4.9146 C.3 1 <0> 0.0676 3 H1 -0.8821 6.0270 -4.9088 H 1 <0> 0.0901 4 C3 -2.4857 5.7572 -3.4944 C.3 1 <0> 0.0850 5 H2 -2.4025 6.7763 -3.1168 H 1 <0> 0.0783 6 C4 -1.6922 4.8096 -2.5895 C.3 1 <0> 0.1162 7 H3 -2.1255 4.8126 -1.5893 H 1 <0> 0.0775 8 C5 -1.7534 3.3943 -3.1723 C.3 1 <0> 0.0710 9 H4 -2.7865 3.0468 -3.1774 H 1 <0> 0.0812 10 C6 -1.2141 3.4170 -4.6049 C.3 1 <0> 0.2341 11 H5 -1.2949 2.4206 -5.0395 H 1 <0> 0.0923 12 O1 -1.9764 4.3404 -5.3848 O.3 1 <0> -0.3801 13 O2 0.1563 3.8216 -4.5921 O.3 1 <0> -0.5395 14 O3 -0.9565 2.5152 -2.3759 O.3 1 <0> -0.4945 15 O4 -0.3314 5.2405 -2.5223 O.3 1 <0> -0.3304 16 C7 0.3178 4.9254 -1.2890 C.3 1 <0> 0.2299 17 H6 -0.3050 5.2526 -0.4564 H 1 <0> 0.0434 18 C8 1.6702 5.6401 -1.2265 C.3 1 <0> 0.0675 19 H7 1.5136 6.7186 -1.2458 H 1 <0> 0.0597 20 C9 2.3857 5.2499 0.0706 C.3 1 <0> 0.0786 21 H8 1.8022 5.5913 0.9257 H 1 <0> 0.0736 22 C10 2.5305 3.7259 0.1223 C.3 1 <0> 0.0913 23 H9 2.9891 3.4355 1.0675 H 1 <0> 0.0658 24 C11 1.1449 3.0852 0.0077 C.3 1 <0> 0.1074 25 H10 0.5328 3.3881 0.8572 H 1 <0> 0.0680 26 O5 0.5223 3.5136 -1.2051 O.3 1 <0> -0.3082 27 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0978 28 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5604 29 O7 3.3507 3.2871 -0.9625 O.3 1 <0> -0.5252 30 O8 3.6800 5.8545 0.1030 O.3 1 <0> -0.5493 31 O9 2.4671 5.2531 -2.3478 O.3 1 <0> -0.5190 32 O10 -3.8595 5.3642 -3.5097 O.3 1 <0> -0.5508 33 O11 -2.1454 6.6144 -7.1354 O.3 1 <0> -0.5611 34 H11 -3.7581 6.1959 -5.9137 H 1 <0> 0.0554 35 H12 -2.7732 7.5975 -5.4301 H 1 <0> 0.0616 36 H13 0.5635 3.8591 -5.4684 H 1 <0> 0.3729 37 H14 -0.9493 1.5999 -2.6878 H 1 <0> 0.3653 38 H15 1.8401 1.2428 0.8812 H 1 <0> 0.0528 39 H16 1.8231 1.2523 -0.8987 H 1 <0> 0.0661 40 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3766 41 H18 4.2451 3.6548 -0.9532 H 1 <0> 0.3807 42 H19 3.6639 6.8207 0.0663 H 1 <0> 0.3841 43 H20 2.0714 5.4665 -3.2039 H 1 <0> 0.3810 44 H21 -4.4220 5.9220 -4.0642 H 1 <0> 0.3850 45 H22 -2.6169 7.1662 -7.7743 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 36 1 21 14 37 1 22 15 16 1 23 16 17 1 24 16 26 1 25 16 18 1 26 18 19 1 27 18 20 1 28 18 31 1 29 20 21 1 30 20 22 1 31 20 30 1 32 22 23 1 33 22 24 1 34 22 29 1 35 24 25 1 36 24 26 1 37 24 27 1 38 27 28 1 39 27 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC04715091 17 18 0 0 0 SMALL USER_CHARGES 1-methyl-9H-purin-6-one @ATOM 1 C1 5.4848 -0.7221 -0.0537 C.3 1 <0> 0.0639 2 N1 4.0280 -0.5684 -0.0395 N.am 1 <0> -0.5397 3 C2 3.2337 -1.6685 -0.0378 C.2 1 <0> 0.3897 4 N2 1.9328 -1.5855 -0.0243 N.2 1 <0> -0.5209 5 C3 1.3121 -0.3975 -0.0126 C.2 1 <0> 0.2418 6 C4 2.0701 0.7775 -0.0135 C.2 1 <0> -0.1070 7 C5 3.4830 0.6686 -0.0276 C.2 1 <0> 0.5695 8 O1 4.1877 1.6633 -0.0286 O.2 1 <0> -0.5066 9 N3 1.2025 1.8160 0.0003 N.2 1 <0> -0.4332 10 C6 -0.0164 1.3587 0.0095 C.2 1 <0> 0.2352 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5676 12 H1 -0.7986 -0.7583 0.0056 H 1 <0> 0.4621 13 H2 5.7405 -1.7919 -0.0620 H 1 <0> 0.0982 14 H3 5.9121 -0.2499 0.8432 H 1 <0> 0.0853 15 H4 5.8956 -0.2399 -0.9530 H 1 <0> 0.0853 16 H5 3.6945 -2.6452 -0.0474 H 1 <0> 0.2160 17 H6 -0.9083 1.9677 0.0172 H 1 <0> 0.2277 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 7 am 6 2 3 1 7 3 4 2 8 3 16 1 9 4 5 1 10 5 11 1 11 5 6 2 12 6 7 1 13 6 9 1 14 7 8 2 15 9 10 2 16 10 11 1 17 10 17 1 18 11 12 1 @MOLECULE ZINC04658592 15 14 0 0 0 SMALL USER_CHARGES 1-aminopropan-2-ol @ATOM 1 C1 -2.9840 1.3825 -2.3164 C.3 1 <0> -0.1930 2 C2 -2.2069 0.9381 -1.0756 C.3 1 <0> 0.0746 3 H1 -2.1462 -0.1501 -1.0554 H 1 <0> 0.0805 4 C3 -0.7955 1.5269 -1.1198 C.3 1 <0> 0.0037 5 O1 -2.8791 1.3995 0.0980 O.3 1 <0> -0.5776 6 H2 -2.4714 1.0306 -3.2116 H 1 <0> 0.0794 7 H3 -3.9896 0.9630 -2.2849 H 1 <0> 0.0813 8 H4 -3.0448 2.4706 -2.3366 H 1 <0> 0.0775 9 H5 -0.8526 2.6132 -1.0504 H 1 <0> 0.1391 10 H6 -0.3144 1.2475 -2.0571 H 1 <0> 0.1473 11 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.4358 12 H8 0.9253 1.3792 0.0006 H 1 <0> 0.4404 13 H9 -3.7815 1.0650 0.1916 H 1 <0> 0.4094 14 N1 -0.0252 1.0139 0.0269 N.4 1 <0> -0.6447 15 H10 -0.4761 1.3157 0.8986 H 1 <0> 0.4464 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 4 9 1 9 4 10 1 10 4 14 1 11 5 13 1 12 11 14 1 13 12 14 1 14 14 15 1 @MOLECULE ZINC05224689 16 15 0 0 0 SMALL USER_CHARGES (Z)-pent-2-en-1-ol @ATOM 1 C1 0.1100 -1.1103 3.4232 C.3 1 <0> -0.1476 2 C2 -0.5677 -0.7067 2.1121 C.3 1 <0> -0.1104 3 C3 -1.0220 0.7273 2.2021 C.2 1 <0> -0.1445 4 C4 -0.6555 1.5892 1.2862 C.2 1 <0> -0.1633 5 C5 0.0865 1.1181 0.0621 C.3 1 <0> 0.0968 6 O1 -0.4529 1.7565 -1.0970 O.3 1 <0> -0.5715 7 H1 0.9717 -0.4666 3.5999 H 1 <0> 0.0553 8 H2 -0.5976 -1.0043 4.2455 H 1 <0> 0.0566 9 H3 0.4386 -2.1476 3.3580 H 1 <0> 0.0578 10 H4 -1.4294 -1.3504 1.9353 H 1 <0> 0.0727 11 H5 0.1399 -0.8128 1.2898 H 1 <0> 0.0720 12 H6 -1.6496 1.0445 3.0218 H 1 <0> 0.1162 13 H7 -0.8852 2.6374 1.4083 H 1 <0> 0.1158 14 H8 -0.0213 0.0378 -0.0348 H 1 <0> 0.0594 15 H9 1.1425 1.3708 0.1577 H 1 <0> 0.0529 16 H10 -0.0221 1.4998 -1.9238 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 12 1 10 4 5 1 11 4 13 1 12 5 6 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE ZINC04742568 60 63 0 0 0 SMALL USER_CHARGES 17-(1,2-dihydroxyethyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one @ATOM 1 C1 -0.5509 -2.7456 0.5156 C.3 1 <0> -0.1522 2 C2 -1.3829 -2.5923 1.7904 C.3 1 <0> -0.0358 3 C3 -0.6969 -3.3334 2.9382 C.3 1 <0> -0.1294 4 C4 -1.5309 -3.1904 4.2128 C.3 1 <0> -0.1510 5 C5 -2.9212 -3.7858 3.9803 C.3 1 <0> 0.1034 6 H1 -2.8264 -4.8401 3.7202 H 1 <0> 0.0532 7 C6 -3.6093 -3.0377 2.8369 C.3 1 <0> -0.1099 8 C7 -2.7785 -3.1794 1.5621 C.3 1 <0> -0.0737 9 H2 -2.6893 -4.2345 1.3034 H 1 <0> 0.0745 10 C8 -3.4754 -2.4403 0.4190 C.3 1 <0> -0.1167 11 C9 -3.5779 -0.9472 0.7464 C.3 1 <0> -0.1136 12 C10 -2.1717 -0.3869 0.9455 C.3 1 <0> -0.0756 13 H3 -1.5810 -0.5570 0.0454 H 1 <0> 0.0924 14 C11 -1.5169 -1.1115 2.1348 C.3 1 <0> -0.1172 15 H4 -2.0948 -1.0086 2.9444 H 1 <0> 0.0968 16 C12 -0.1740 -0.5001 2.4375 C.2 1 <0> 0.3655 17 O1 0.7949 -1.2016 2.6026 O.2 1 <0> -0.4437 18 C13 -0.0552 1.0155 2.5318 C.3 1 <0> -0.1381 19 C14 -0.7172 1.5807 1.2861 C.3 1 <0> -0.0401 20 C15 -2.1918 1.0918 1.2699 C.3 1 <0> -0.0836 21 H5 -2.6625 1.2659 2.2375 H 1 <0> 0.0848 22 C16 -2.8064 1.9887 0.1875 C.3 1 <0> -0.1106 23 C17 -2.1715 3.3749 0.4774 C.3 1 <0> -0.1538 24 C18 -0.8416 3.1014 1.2358 C.3 1 <0> 0.1163 25 C19 0.3421 3.7046 0.4769 C.3 1 <0> 0.0902 26 H6 1.2743 3.3541 0.9198 H 1 <0> 0.1125 27 C20 0.2787 5.2309 0.5629 C.3 1 <0> 0.0375 28 O2 1.4444 5.7911 -0.0450 O.3 1 <0> -0.5595 29 O3 0.2847 3.3020 -0.8930 O.3 1 <0> -0.5356 30 O4 -0.9060 3.6364 2.5593 O.3 1 <0> -0.5454 31 C21 0.0106 1.0776 0.0379 C.3 1 <0> -0.1430 32 O5 -3.7002 -3.6568 5.1713 O.3 1 <0> -0.5701 33 H7 0.4392 -2.3182 0.6744 H 1 <0> 0.0634 34 H8 -0.4550 -3.8031 0.2693 H 1 <0> 0.0566 35 H9 -1.0442 -2.2247 -0.3050 H 1 <0> 0.0609 36 H10 -0.6017 -4.3888 2.6832 H 1 <0> 0.0609 37 H11 0.2935 -2.9092 3.1035 H 1 <0> 0.1020 38 H12 -1.0405 -3.7203 5.0294 H 1 <0> 0.0630 39 H13 -1.6253 -2.1352 4.4690 H 1 <0> 0.0649 40 H14 -4.6014 -3.4582 2.6729 H 1 <0> 0.0692 41 H15 -3.7002 -1.9828 3.0959 H 1 <0> 0.0734 42 H16 -2.9022 -2.5708 -0.4989 H 1 <0> 0.0686 43 H17 -4.4760 -2.8497 0.2802 H 1 <0> 0.0655 44 H18 -4.0655 -0.4255 -0.0771 H 1 <0> 0.0688 45 H19 -4.1572 -0.8127 1.6600 H 1 <0> 0.0672 46 H20 0.9103 1.2720 2.5760 H 1 <0> 0.0788 47 H21 -0.5675 1.3768 3.4234 H 1 <0> 0.1040 48 H22 -2.5288 1.6381 -0.8065 H 1 <0> 0.0749 49 H23 -3.8907 2.0295 0.2912 H 1 <0> 0.0730 50 H24 -1.9674 3.8958 -0.4581 H 1 <0> 0.0687 51 H25 -2.8404 3.9700 1.0991 H 1 <0> 0.0803 52 H26 -0.6098 5.5876 0.0419 H 1 <0> 0.0506 53 H27 0.2329 5.5342 1.6088 H 1 <0> 0.0552 54 H28 1.4716 6.7575 -0.0267 H 1 <0> 0.3814 55 H29 -0.5199 3.5804 -1.3514 H 1 <0> 0.3681 56 H30 -0.9857 4.5996 2.5908 H 1 <0> 0.3751 57 H31 0.0525 -0.0114 0.0558 H 1 <0> 0.0539 58 H32 1.0235 1.4799 0.0210 H 1 <0> 0.0687 59 H33 -0.5256 1.4060 -0.8525 H 1 <0> 0.0766 60 H34 -3.3221 -4.1067 5.9392 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 36 1 10 3 37 1 11 4 5 1 12 4 38 1 13 4 39 1 14 5 6 1 15 5 7 1 16 5 32 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 42 1 24 10 43 1 25 11 12 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 20 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 2 34 16 18 1 35 18 19 1 36 18 46 1 37 18 47 1 38 19 24 1 39 19 20 1 40 19 31 1 41 20 21 1 42 20 22 1 43 22 23 1 44 22 48 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 30 1 51 25 26 1 52 25 27 1 53 25 29 1 54 27 28 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 63 32 60 1 @MOLECULE ZINC40164522 115 118 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3592 1.4734 -2.5315 C.3 1 <0> -0.1543 2 C2 0.3464 -0.0410 -2.3143 C.3 1 <0> -0.1262 3 C3 -1.0949 -0.5517 -2.3672 C.3 1 <0> -0.1212 4 C4 -1.1077 -2.0662 -2.1501 C.3 1 <0> -0.1213 5 C5 -2.5490 -2.5768 -2.2030 C.3 1 <0> -0.1206 6 C6 -2.5617 -4.0913 -1.9858 C.3 1 <0> -0.1208 7 C7 -4.0030 -4.6019 -2.0388 C.3 1 <0> -0.1204 8 C8 -4.0158 -6.1164 -1.8216 C.3 1 <0> -0.1211 9 C9 -5.4571 -6.6271 -1.8746 C.3 1 <0> -0.1201 10 C10 -5.4699 -8.1415 -1.6574 C.3 1 <0> -0.1205 11 C11 -6.9112 -8.6522 -1.7104 C.3 1 <0> -0.1196 12 C12 -6.9239 -10.1666 -1.4932 C.3 1 <0> -0.1100 13 C13 -8.3652 -10.6773 -1.5462 C.3 1 <0> -0.1143 14 C14 -8.3778 -12.1690 -1.3322 C.2 1 <0> 0.4581 15 O1 -7.3404 -12.7627 -1.1555 O.2 1 <0> -0.5045 16 O2 -9.5415 -12.8380 -1.3380 O.3 1 <0> -0.3496 17 C15 -9.4789 -14.2503 -1.1289 C.3 1 <0> 0.0921 18 H1 -8.6217 -14.4867 -0.4985 H 1 <0> 0.0836 19 C16 -10.7621 -14.7216 -0.4426 C.3 1 <0> -0.1175 20 C17 -10.6616 -16.2164 -0.1322 C.3 1 <0> -0.1030 21 C18 -10.5380 -17.0000 -1.4421 C.3 1 <0> -0.0130 22 C19 -10.4220 -18.4867 -1.1499 C.3 1 <0> -0.0659 23 H2 -9.7576 -18.6178 -0.2958 H 1 <0> 0.0646 24 C20 -11.7926 -19.0491 -0.7838 C.3 1 <0> -0.1211 25 C21 -11.7427 -20.5677 -0.5540 C.3 1 <0> -0.1060 26 C22 -11.2031 -21.1946 -1.8256 C.3 1 <0> -0.0558 27 C23 -9.7419 -20.6988 -1.9937 C.3 1 <0> -0.0826 28 H3 -9.1795 -20.8541 -1.0730 H 1 <0> 0.0736 29 C24 -9.8171 -19.2255 -2.3516 C.3 1 <0> -0.0695 30 H4 -10.4353 -19.0757 -3.2367 H 1 <0> 0.0848 31 C25 -8.3978 -18.6922 -2.5762 C.3 1 <0> -0.0846 32 C26 -8.4523 -17.2031 -2.7557 C.2 1 <0> -0.1469 33 C27 -9.3885 -16.4598 -2.2396 C.2 1 <0> -0.1078 34 C28 -9.3317 -14.9602 -2.4781 C.3 1 <0> -0.0991 35 C29 -9.2236 -21.6270 -3.0976 C.3 1 <0> -0.1164 36 C30 -9.8119 -23.0069 -2.6954 C.3 1 <0> -0.1206 37 C31 -11.0596 -22.7133 -1.8257 C.3 1 <0> -0.0724 38 H5 -10.9064 -23.0783 -0.8101 H 1 <0> 0.0690 39 C32 -12.3002 -23.3630 -2.4421 C.3 1 <0> -0.0845 40 H6 -12.4794 -22.9390 -3.4301 H 1 <0> 0.0753 41 C33 -13.5122 -23.0993 -1.5464 C.3 1 <0> -0.1542 42 C34 -12.0770 -24.8714 -2.5673 C.3 1 <0> -0.1175 43 C35 -13.2642 -25.5038 -3.2963 C.3 1 <0> -0.1218 44 C36 -13.0411 -27.0123 -3.4215 C.3 1 <0> -0.1151 45 C37 -14.2283 -27.6447 -4.1506 C.3 1 <0> -0.0981 46 C38 -14.2811 -27.1226 -5.5878 C.3 1 <0> -0.1493 47 C39 -14.0657 -29.1659 -4.1661 C.3 1 <0> -0.1490 48 C40 -12.0491 -20.7530 -3.0215 C.3 1 <0> -0.1516 49 C41 -11.8206 -16.7848 -2.2480 C.3 1 <0> -0.1503 50 H7 1.3860 1.8372 -2.4937 H 1 <0> 0.0534 51 H8 -0.0726 1.7045 -3.5053 H 1 <0> 0.0533 52 H9 -0.2267 1.9575 -1.7501 H 1 <0> 0.0533 53 H10 0.9323 -0.5251 -3.0956 H 1 <0> 0.0602 54 H11 0.7782 -0.2721 -1.3405 H 1 <0> 0.0602 55 H12 -1.6808 -0.0676 -1.5859 H 1 <0> 0.0605 56 H13 -1.5267 -0.3206 -3.3410 H 1 <0> 0.0605 57 H14 -0.5218 -2.5502 -2.9314 H 1 <0> 0.0605 58 H15 -0.6759 -2.2972 -1.1763 H 1 <0> 0.0605 59 H16 -3.1349 -2.0928 -1.4217 H 1 <0> 0.0604 60 H17 -2.9807 -2.3458 -3.1768 H 1 <0> 0.0604 61 H18 -1.9758 -4.5753 -2.7672 H 1 <0> 0.0604 62 H19 -2.1300 -4.3223 -1.0120 H 1 <0> 0.0604 63 H20 -4.5889 -4.1179 -1.2575 H 1 <0> 0.0604 64 H21 -4.4348 -4.3709 -3.0126 H 1 <0> 0.0604 65 H22 -3.4299 -6.6005 -2.6030 H 1 <0> 0.0607 66 H23 -3.5840 -6.3475 -0.8478 H 1 <0> 0.0607 67 H24 -6.0430 -6.1430 -1.0933 H 1 <0> 0.0611 68 H25 -5.8889 -6.3960 -2.8484 H 1 <0> 0.0610 69 H26 -4.8839 -8.6256 -2.4387 H 1 <0> 0.0624 70 H27 -5.0381 -8.3726 -0.6836 H 1 <0> 0.0625 71 H28 -7.4971 -8.1681 -0.9290 H 1 <0> 0.0646 72 H29 -7.3429 -8.4211 -2.6842 H 1 <0> 0.0646 73 H30 -6.3380 -10.6507 -2.2745 H 1 <0> 0.0717 74 H31 -6.4922 -10.3977 -0.5194 H 1 <0> 0.0718 75 H32 -8.9511 -10.1933 -0.7648 H 1 <0> 0.1056 76 H33 -8.7970 -10.4463 -2.5200 H 1 <0> 0.1056 77 H34 -10.9018 -14.1671 0.4853 H 1 <0> 0.0720 78 H35 -11.6120 -14.5444 -1.1017 H 1 <0> 0.0793 79 H36 -9.7834 -16.4011 0.4863 H 1 <0> 0.0653 80 H37 -11.5563 -16.5380 0.4008 H 1 <0> 0.0766 81 H38 -12.1443 -18.5635 0.1265 H 1 <0> 0.0590 82 H39 -12.4919 -18.8350 -1.5920 H 1 <0> 0.0750 83 H40 -11.0812 -20.7952 0.2819 H 1 <0> 0.0600 84 H41 -12.7445 -20.9455 -0.3497 H 1 <0> 0.0667 85 H42 -7.7777 -18.9323 -1.7125 H 1 <0> 0.0729 86 H43 -7.9734 -19.1513 -3.4690 H 1 <0> 0.0706 87 H44 -7.6729 -16.7245 -3.3300 H 1 <0> 0.1031 88 H45 -10.1450 -14.6628 -3.1400 H 1 <0> 0.0805 89 H46 -8.3753 -14.6962 -2.9294 H 1 <0> 0.0717 90 H47 -9.6008 -21.3160 -4.0718 H 1 <0> 0.0659 91 H48 -8.1340 -21.6570 -3.0962 H 1 <0> 0.0616 92 H49 -10.0998 -23.5649 -3.5864 H 1 <0> 0.0659 93 H50 -9.0793 -23.5725 -2.1196 H 1 <0> 0.0600 94 H51 -13.3082 -23.4680 -0.5412 H 1 <0> 0.0514 95 H52 -13.7090 -22.0279 -1.5075 H 1 <0> 0.0611 96 H53 -14.3829 -23.6141 -1.9525 H 1 <0> 0.0536 97 H54 -11.1631 -25.0579 -3.1313 H 1 <0> 0.0630 98 H55 -11.9862 -25.3090 -1.5731 H 1 <0> 0.0581 99 H56 -14.1782 -25.3173 -2.7324 H 1 <0> 0.0621 100 H57 -13.3551 -25.0662 -4.2905 H 1 <0> 0.0619 101 H58 -12.1272 -27.1988 -3.9855 H 1 <0> 0.0599 102 H59 -12.9503 -27.4499 -2.4274 H 1 <0> 0.0595 103 H60 -15.1524 -27.3833 -3.6349 H 1 <0> 0.0674 104 H61 -13.3570 -27.3840 -6.1034 H 1 <0> 0.0531 105 H62 -15.1269 -27.5732 -6.1072 H 1 <0> 0.0519 106 H63 -14.3969 -26.0389 -5.5767 H 1 <0> 0.0563 107 H64 -14.0281 -29.5378 -3.1422 H 1 <0> 0.0532 108 H65 -14.9115 -29.6164 -4.6855 H 1 <0> 0.0533 109 H66 -13.1416 -29.4273 -4.6818 H 1 <0> 0.0535 110 H67 -12.0360 -19.6655 -3.0940 H 1 <0> 0.0620 111 H68 -11.6391 -21.1830 -3.9352 H 1 <0> 0.0545 112 H69 -13.0751 -21.0958 -2.8871 H 1 <0> 0.0601 113 H70 -11.9447 -15.7222 -2.4565 H 1 <0> 0.0563 114 H71 -11.7561 -17.3342 -3.1871 H 1 <0> 0.0558 115 H72 -12.6748 -17.1447 -1.6744 H 1 <0> 0.0656 @BOND 1 1 2 1 2 1 50 1 3 1 51 1 4 1 52 1 5 2 3 1 6 2 53 1 7 2 54 1 8 3 4 1 9 3 55 1 10 3 56 1 11 4 5 1 12 4 57 1 13 4 58 1 14 5 6 1 15 5 59 1 16 5 60 1 17 6 7 1 18 6 61 1 19 6 62 1 20 7 8 1 21 7 63 1 22 7 64 1 23 8 9 1 24 8 65 1 25 8 66 1 26 9 10 1 27 9 67 1 28 9 68 1 29 10 11 1 30 10 69 1 31 10 70 1 32 11 12 1 33 11 71 1 34 11 72 1 35 12 13 1 36 12 73 1 37 12 74 1 38 13 14 1 39 13 75 1 40 13 76 1 41 14 15 2 42 14 16 1 43 16 17 1 44 17 18 1 45 17 34 1 46 17 19 1 47 19 20 1 48 19 77 1 49 19 78 1 50 20 21 1 51 20 79 1 52 20 80 1 53 21 33 1 54 21 22 1 55 21 49 1 56 22 23 1 57 22 29 1 58 22 24 1 59 24 25 1 60 24 81 1 61 24 82 1 62 25 26 1 63 25 83 1 64 25 84 1 65 26 37 1 66 26 27 1 67 26 48 1 68 27 28 1 69 27 29 1 70 27 35 1 71 29 30 1 72 29 31 1 73 31 32 1 74 31 85 1 75 31 86 1 76 32 33 2 77 32 87 1 78 33 34 1 79 34 88 1 80 34 89 1 81 35 36 1 82 35 90 1 83 35 91 1 84 36 37 1 85 36 92 1 86 36 93 1 87 37 38 1 88 37 39 1 89 39 40 1 90 39 41 1 91 39 42 1 92 41 94 1 93 41 95 1 94 41 96 1 95 42 43 1 96 42 97 1 97 42 98 1 98 43 44 1 99 43 99 1 100 43 100 1 101 44 45 1 102 44 101 1 103 44 102 1 104 45 46 1 105 45 47 1 106 45 103 1 107 46 104 1 108 46 105 1 109 46 106 1 110 47 107 1 111 47 108 1 112 47 109 1 113 48 110 1 114 48 111 1 115 48 112 1 116 49 113 1 117 49 114 1 118 49 115 1 @MOLECULE ZINC04321512 35 36 0 0 0 SMALL USER_CHARGES N-[1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]acetamide @ATOM 1 C1 2.4620 0.9199 -0.0165 C.3 1 <0> -0.1639 2 C2 1.1468 1.6555 -0.0000 C.2 1 <0> 0.4665 3 O1 1.1304 2.8679 0.0067 O.2 1 <0> -0.4440 4 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.5932 5 C3 -1.2175 1.6407 0.0167 C.2 1 <0> 0.4290 6 C4 -2.4297 0.9237 0.0128 C.2 1 <0> -0.2787 7 C5 -3.5985 1.6097 0.0284 C.2 1 <0> 0.2009 8 N2 -3.5712 2.9713 0.0357 N.am 1 <0> -0.5206 9 C6 -2.3962 3.6272 0.0332 C.2 1 <0> 0.6422 10 O2 -2.3899 4.8470 0.0398 O.2 1 <0> -0.5109 11 N3 -1.2396 2.9658 0.0240 N.2 1 <0> -0.5365 12 C7 -4.8271 3.7255 0.0458 C.3 1 <0> 0.2949 13 H1 -5.6770 3.0470 -0.0284 H 1 <0> 0.1230 14 C8 -4.9298 4.5819 1.3274 C.3 1 <0> 0.0804 15 H2 -3.9378 4.7907 1.7277 H 1 <0> 0.0947 16 C9 -5.6081 5.8868 0.8536 C.3 1 <0> 0.0518 17 H3 -4.9513 6.7407 1.0198 H 1 <0> 0.0883 18 C10 -5.8349 5.6645 -0.6582 C.3 1 <0> 0.0535 19 H4 -6.8404 5.2846 -0.8392 H 1 <0> 0.0950 20 O3 -4.8494 4.6796 -1.0383 O.3 1 <0> -0.3350 21 C11 -5.6100 6.9676 -1.4278 C.3 1 <0> 0.0811 22 O4 -5.8661 6.7506 -2.8168 O.3 1 <0> -0.5644 23 O5 -6.8556 6.0749 1.5247 O.3 1 <0> -0.5437 24 O6 -5.7377 3.9242 2.3056 O.3 1 <0> -0.5424 25 H5 2.2773 -0.1544 -0.0205 H 1 <0> 0.0874 26 H6 3.0214 1.1957 -0.9104 H 1 <0> 0.1001 27 H7 3.0384 1.1862 0.8695 H 1 <0> 0.1024 28 H8 -0.0620 0.3912 -0.8094 H 1 <0> 0.3954 29 H9 -2.4280 -0.1562 0.0020 H 1 <0> 0.1698 30 H10 -4.5410 1.0825 0.0304 H 1 <0> 0.1837 31 H11 -6.2858 7.7344 -1.0492 H 1 <0> 0.0644 32 H12 -4.5787 7.2945 -1.2952 H 1 <0> 0.0633 33 H13 -5.7429 7.5364 -3.3669 H 1 <0> 0.3850 34 H14 -7.3522 6.8476 1.2224 H 1 <0> 0.3865 35 H15 -5.8360 4.4182 3.1311 H 1 <0> 0.3941 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 28 1 9 5 11 2 10 5 6 1 11 6 7 2 12 6 29 1 13 7 8 1 14 7 30 1 15 8 9 am 16 8 12 1 17 9 10 2 18 9 11 1 19 12 13 1 20 12 20 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 24 1 25 16 17 1 26 16 18 1 27 16 23 1 28 18 19 1 29 18 20 1 30 18 21 1 31 21 22 1 32 21 31 1 33 21 32 1 34 22 33 1 35 23 34 1 36 24 35 1 @MOLECULE ZINC40164529 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2207 1.7101 0.1120 C.3 1 <0> -0.1427 2 C2 0.1134 0.1840 0.0918 C.3 1 <0> -0.0445 3 C3 -1.3548 -0.2203 0.2140 C.3 1 <0> -0.1051 4 C4 -1.4766 -1.7452 0.1301 C.3 1 <0> -0.1738 5 C5 -0.5721 -2.3554 1.1781 C.2 1 <0> 0.3604 6 O1 -0.9930 -3.1749 1.9589 O.2 1 <0> -0.4585 7 C6 0.8731 -1.9125 1.2218 C.3 1 <0> -0.1721 8 C7 0.9185 -0.3947 1.2574 C.3 1 <0> -0.0707 9 H1 0.5007 -0.0442 2.2011 H 1 <0> 0.0756 10 C8 2.3786 0.0511 1.1281 C.3 1 <0> -0.1158 11 C9 2.9510 -0.4669 -0.1934 C.3 1 <0> -0.1185 12 C10 2.1427 0.1033 -1.3591 C.3 1 <0> -0.0781 13 H2 2.1970 1.1919 -1.3461 H 1 <0> 0.0979 14 C11 0.6782 -0.3443 -1.2265 C.3 1 <0> -0.0652 15 H3 0.6413 -1.4336 -1.2151 H 1 <0> 0.0785 16 C12 -0.1662 0.1530 -2.3948 C.3 1 <0> 0.1115 17 H4 -1.1735 -0.2537 -2.3053 H 1 <0> 0.0576 18 C13 0.4331 -0.2794 -3.7436 C.3 1 <0> -0.1396 19 C14 1.8481 0.2614 -3.8032 C.3 1 <0> -0.0469 20 C15 2.6744 -0.4196 -2.6800 C.3 1 <0> -0.0796 21 H5 2.5531 -1.5014 -2.7362 H 1 <0> 0.0737 22 C16 4.1072 -0.0071 -3.0346 C.3 1 <0> -0.1123 23 C17 4.1376 -0.1501 -4.5808 C.3 1 <0> -0.1159 24 C18 2.6476 -0.0563 -5.0623 C.3 1 <0> -0.1281 25 H6 2.3005 -0.9902 -5.5045 H 1 <0> 0.0982 26 C19 2.5262 1.0701 -6.0561 C.2 1 <0> 0.3615 27 O2 3.3543 1.9487 -6.0770 O.2 1 <0> -0.4248 28 C20 1.3712 1.1000 -7.0237 C.3 1 <0> 0.0244 29 O3 1.4769 2.2568 -7.8559 O.3 1 <0> -0.5544 30 C21 1.8340 1.7730 -3.5674 C.3 1 <0> -0.1640 31 O4 -0.2325 1.5797 -2.3499 O.3 1 <0> -0.5437 32 H7 1.2173 2.0086 -0.2131 H 1 <0> 0.0610 33 H8 -0.5237 2.1356 -0.5611 H 1 <0> 0.0865 34 H9 0.0448 2.0733 1.1245 H 1 <0> 0.0404 35 H10 -1.7474 0.1231 1.1711 H 1 <0> 0.0674 36 H11 -1.9251 0.2344 -0.5961 H 1 <0> 0.0792 37 H12 -2.5084 -2.0419 0.3182 H 1 <0> 0.0873 38 H13 -1.1715 -2.0838 -0.8600 H 1 <0> 0.0967 39 H14 1.3531 -2.3178 2.1125 H 1 <0> 0.0881 40 H15 1.3913 -2.2668 0.3307 H 1 <0> 0.1036 41 H16 2.4294 1.1398 1.1447 H 1 <0> 0.0714 42 H17 2.9573 -0.3533 1.9585 H 1 <0> 0.0637 43 H18 3.9912 -0.1547 -0.2858 H 1 <0> 0.0661 44 H19 2.8958 -1.5553 -0.2113 H 1 <0> 0.0627 45 H20 0.4489 -1.3673 -3.8106 H 1 <0> 0.0749 46 H21 -0.1568 0.1347 -4.5612 H 1 <0> 0.0669 47 H22 4.2958 1.0249 -2.7389 H 1 <0> 0.0713 48 H23 4.8283 -0.6802 -2.5707 H 1 <0> 0.0683 49 H24 4.7455 0.6420 -5.0179 H 1 <0> 0.0825 50 H25 4.5372 -1.1255 -4.8585 H 1 <0> 0.0664 51 H26 1.3929 0.2034 -7.6432 H 1 <0> 0.0779 52 H27 0.4335 1.1358 -6.4691 H 1 <0> 0.0774 53 H28 0.7648 2.3409 -8.5047 H 1 <0> 0.3843 54 H29 1.5727 1.9763 -2.5289 H 1 <0> 0.1089 55 H30 2.8211 2.1832 -3.7806 H 1 <0> 0.0510 56 H31 1.0982 2.2365 -4.2246 H 1 <0> 0.0441 57 H32 -0.7542 1.9719 -3.0634 H 1 <0> 0.3667 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 8 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 2 15 5 7 1 16 7 8 1 17 7 39 1 18 7 40 1 19 8 9 1 20 8 10 1 21 10 11 1 22 10 41 1 23 10 42 1 24 11 12 1 25 11 43 1 26 11 44 1 27 12 13 1 28 12 20 1 29 12 14 1 30 14 15 1 31 14 16 1 32 16 17 1 33 16 18 1 34 16 31 1 35 18 19 1 36 18 45 1 37 18 46 1 38 19 24 1 39 19 20 1 40 19 30 1 41 20 21 1 42 20 22 1 43 22 23 1 44 22 47 1 45 22 48 1 46 23 24 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 26 1 51 26 27 2 52 26 28 1 53 28 29 1 54 28 51 1 55 28 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 @MOLECULE ZINC08215878 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2463 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4312 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1415 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5982 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5173 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6573 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4139 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6416 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5683 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.2985 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4435 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.2927 13 H2 -0.9755 -1.7741 -0.5939 H 1 <0> 0.1110 14 C7 -1.5302 -1.2872 1.4560 C.3 1 <0> -0.1875 15 C8 -3.0750 -1.3152 1.4617 C.3 1 <0> 0.0784 16 H3 -3.4675 -0.5864 2.1709 H 1 <0> 0.0880 17 C9 -3.4628 -0.9280 0.0174 C.3 1 <0> 0.0863 18 H4 -3.6249 -1.8221 -0.5846 H 1 <0> 0.0994 19 O2 -2.3294 -0.1850 -0.4847 O.3 1 <0> -0.3390 20 C10 -4.7182 -0.0535 0.0192 C.3 1 <0> 0.1417 21 O3 -5.1265 0.1966 -1.3272 O.3 1 <0> -0.7605 22 P1 -6.4157 1.0851 -1.7019 P.3 1 <0> 2.2799 23 O4 -7.6599 0.5155 -0.9845 O.2 1 <0> -1.1156 24 O5 -6.1842 2.5445 -1.2508 O.3 1 <0> -1.1261 25 O6 -6.6498 1.0464 -3.2943 O.3 1 <0> -1.0902 26 P2 -7.8804 1.4427 -4.2538 P.3 1 <0> 2.2106 27 O7 -9.2264 0.9947 -3.5889 O.2 1 <0> -1.1921 28 O8 -7.8957 2.9944 -4.4696 O.3 1 <0> -1.2030 29 O9 -7.7167 0.7248 -5.6367 O.3 1 <0> -1.2035 30 O10 -3.5509 -2.6252 1.7768 O.3 1 <0> -0.5470 31 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8248 32 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2312 33 H6 -1.1295 -2.2733 1.6911 H 1 <0> 0.0964 34 H7 -1.1590 -0.5447 2.1624 H 1 <0> 0.0883 35 H8 -5.5183 -0.5675 0.5519 H 1 <0> 0.0740 36 H9 -4.5011 0.8928 0.5147 H 1 <0> 0.0567 37 H10 -3.2844 -2.9408 2.6511 H 1 <0> 0.3756 38 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4125 39 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4274 @BOND 1 1 11 1 2 1 2 2 3 1 32 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 31 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 33 1 21 14 34 1 22 15 16 1 23 15 17 1 24 15 30 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 35 1 30 20 36 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 30 37 1 40 31 38 1 41 31 39 1 @MOLECULE ZINC40164531 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0030 1.0946 0.2198 C.3 1 <0> -0.1489 2 C2 0.2071 -0.4188 0.3129 C.3 1 <0> -0.0977 3 C3 -1.1524 -1.1102 0.4350 C.3 1 <0> -0.1488 4 C4 0.9207 -0.9157 -0.9460 C.3 1 <0> -0.1111 5 C5 2.3289 -0.3201 -1.0026 C.3 1 <0> -0.1487 6 C6 3.0425 -0.8170 -2.2615 C.3 1 <0> 0.0822 7 H1 3.0304 -1.9068 -2.2798 H 1 <0> 0.1008 8 C7 4.4905 -0.3230 -2.2554 C.3 1 <0> 0.1147 9 C8 5.2080 -0.8619 -1.0162 C.3 1 <0> -0.1558 10 C9 5.2041 -0.8199 -3.5143 C.3 1 <0> -0.0973 11 H2 5.1196 -1.9037 -3.5928 H 1 <0> 0.0748 12 C10 4.6065 -0.1425 -4.7727 C.3 1 <0> -0.1098 13 C11 5.7848 0.5775 -5.4838 C.3 1 <0> -0.1196 14 C12 7.0096 -0.2009 -4.9910 C.3 1 <0> -0.0818 15 H3 7.0763 -1.1633 -5.4985 H 1 <0> 0.0688 16 C13 6.6717 -0.4047 -3.4886 C.3 1 <0> -0.0533 17 C14 7.6524 -1.4258 -2.9439 C.3 1 <0> -0.1089 18 C15 9.0515 -0.7953 -3.0204 C.3 1 <0> -0.1194 19 C16 9.4072 -0.3782 -4.4447 C.3 1 <0> -0.0656 20 H4 9.4731 -1.2760 -5.0594 H 1 <0> 0.0613 21 C17 8.3362 0.5323 -5.0758 C.3 1 <0> -0.0665 22 H5 8.2822 1.4737 -4.5290 H 1 <0> 0.0805 23 C18 8.6964 0.7716 -6.5463 C.3 1 <0> -0.0807 24 C19 10.0826 1.3412 -6.6291 C.2 1 <0> -0.1607 25 C20 10.9914 1.1282 -5.7232 C.2 1 <0> -0.0918 26 C21 10.7623 0.3093 -4.4548 C.3 1 <0> -0.0091 27 C22 11.8788 -0.7317 -4.3318 C.3 1 <0> -0.1027 28 C23 13.2360 -0.0260 -4.3591 C.3 1 <0> -0.1141 29 C24 13.4238 0.6792 -5.7035 C.3 1 <0> 0.1097 30 H6 14.4177 1.1249 -5.7443 H 1 <0> 0.0533 31 C25 12.3634 1.7511 -5.9199 C.3 1 <0> -0.1210 32 O1 13.2833 -0.2695 -6.7628 O.3 1 <0> -0.5646 33 C26 10.8444 1.2211 -3.2289 C.3 1 <0> -0.1483 34 C27 6.8234 0.9201 -2.7384 C.3 1 <0> -0.1436 35 O2 4.5063 1.1057 -2.2314 O.3 1 <0> -0.5442 36 O3 2.3723 -0.3137 -3.4189 O.3 1 <0> -0.5505 37 H7 0.9715 1.5871 0.1328 H 1 <0> 0.0560 38 H8 -0.6024 1.3264 -0.6565 H 1 <0> 0.0534 39 H9 -0.5054 1.4486 1.1166 H 1 <0> 0.0519 40 H10 0.8125 -0.6506 1.1892 H 1 <0> 0.0666 41 H11 -1.7578 -0.8784 -0.4412 H 1 <0> 0.0540 42 H12 -1.0070 -2.1884 0.5014 H 1 <0> 0.0532 43 H13 -1.6608 -0.7562 1.3319 H 1 <0> 0.0535 44 H14 0.9869 -2.0034 -0.9207 H 1 <0> 0.0582 45 H15 0.3596 -0.6062 -1.8277 H 1 <0> 0.0671 46 H16 2.2626 0.7676 -1.0279 H 1 <0> 0.0733 47 H17 2.8900 -0.6296 -0.1208 H 1 <0> 0.0724 48 H18 5.0739 -1.9421 -0.9597 H 1 <0> 0.0663 49 H19 6.2712 -0.6308 -1.0827 H 1 <0> 0.0847 50 H20 4.7902 -0.3967 -0.1234 H 1 <0> 0.0651 51 H21 4.1744 -0.8945 -5.4329 H 1 <0> 0.0647 52 H22 3.8460 0.5823 -4.4819 H 1 <0> 0.0659 53 H23 5.6878 0.4987 -6.5666 H 1 <0> 0.0609 54 H24 5.8415 1.6214 -5.1755 H 1 <0> 0.0663 55 H25 7.4070 -1.6607 -1.9082 H 1 <0> 0.0660 56 H26 7.6197 -2.3318 -3.5490 H 1 <0> 0.0593 57 H27 9.0813 0.0828 -2.3752 H 1 <0> 0.0751 58 H28 9.7869 -1.5185 -2.6679 H 1 <0> 0.0585 59 H29 8.6579 -0.1730 -7.0889 H 1 <0> 0.0697 60 H30 7.9874 1.4736 -6.9852 H 1 <0> 0.0678 61 H31 10.3371 1.9558 -7.4799 H 1 <0> 0.1000 62 H32 11.7693 -1.2730 -3.3921 H 1 <0> 0.0626 63 H33 11.8163 -1.4320 -5.1646 H 1 <0> 0.0713 64 H34 13.2790 0.7087 -3.5551 H 1 <0> 0.0777 65 H35 14.0295 -0.7605 -4.2210 H 1 <0> 0.0688 66 H36 12.4304 2.1843 -6.9179 H 1 <0> 0.0736 67 H37 12.5255 2.5263 -5.1710 H 1 <0> 0.0742 68 H38 13.3904 0.1087 -7.6463 H 1 <0> 0.3744 69 H39 10.7338 0.6239 -2.3238 H 1 <0> 0.0641 70 H40 11.8104 1.7258 -3.2155 H 1 <0> 0.0537 71 H41 10.0473 1.9633 -3.2741 H 1 <0> 0.0545 72 H42 6.5127 0.7884 -1.7020 H 1 <0> 0.0723 73 H43 7.8660 1.2369 -2.7677 H 1 <0> 0.0468 74 H44 6.1997 1.6788 -3.2111 H 1 <0> 0.0622 75 H45 4.0678 1.5167 -2.9890 H 1 <0> 0.3649 76 H46 2.3447 0.6517 -3.4688 H 1 <0> 0.3674 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 40 1 8 3 41 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 8 1 19 6 36 1 20 8 9 1 21 8 10 1 22 8 35 1 23 9 48 1 24 9 49 1 25 9 50 1 26 10 11 1 27 10 16 1 28 10 12 1 29 12 13 1 30 12 51 1 31 12 52 1 32 13 14 1 33 13 53 1 34 13 54 1 35 14 15 1 36 14 21 1 37 14 16 1 38 16 17 1 39 16 34 1 40 17 18 1 41 17 55 1 42 17 56 1 43 18 19 1 44 18 57 1 45 18 58 1 46 19 20 1 47 19 26 1 48 19 21 1 49 21 22 1 50 21 23 1 51 23 24 1 52 23 59 1 53 23 60 1 54 24 25 2 55 24 61 1 56 25 31 1 57 25 26 1 58 26 27 1 59 26 33 1 60 27 28 1 61 27 62 1 62 27 63 1 63 28 29 1 64 28 64 1 65 28 65 1 66 29 30 1 67 29 31 1 68 29 32 1 69 31 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 36 76 1 @MOLECULE ZINC00896527 12 12 0 0 0 SMALL USER_CHARGES chlorobenzene @ATOM 1 C1 -0.0590 4.4966 0.0273 C.ar 1 <0> -0.1166 2 C2 1.1476 3.8220 0.0117 C.ar 1 <0> -0.1079 3 C3 1.1670 2.4400 0.0040 C.ar 1 <0> -0.1122 4 C4 -0.0215 1.7317 0.0116 C.ar 1 <0> -0.0362 5 C5 -1.2287 2.4074 0.0210 C.ar 1 <0> -0.1122 6 C6 -1.2468 3.7894 0.0349 C.ar 1 <0> -0.1079 7 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.0696 8 H1 -0.0736 5.5764 0.0333 H 1 <0> 0.1297 9 H2 2.0753 4.3750 0.0058 H 1 <0> 0.1328 10 H3 2.1097 1.9131 -0.0082 H 1 <0> 0.1336 11 H4 -2.1568 1.8551 0.0219 H 1 <0> 0.1336 12 H5 -2.1891 4.3169 0.0471 H 1 <0> 0.1328 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 11 1 12 6 12 1 @MOLECULE ZINC04658599 12 11 0 0 0 SMALL USER_CHARGES hydroxymethylurea @ATOM 1 C1 1.2806 -0.7192 -0.0140 C.3 1 <0> 0.3127 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.7336 3 C2 -0.0162 1.3436 0.0094 C.2 1 <0> 0.7095 4 O1 1.0284 1.9658 0.0028 O.2 1 <0> -0.5893 5 N2 -1.1924 2.0015 0.0186 N.am 1 <0> -0.8643 6 O2 1.6517 -1.0614 1.3228 O.3 1 <0> -0.5955 7 H1 1.1810 -1.6281 -0.6074 H 1 <0> 0.0706 8 H2 2.0482 -0.0814 -0.4523 H 1 <0> 0.0774 9 H3 -0.8313 -0.5005 0.0073 H 1 <0> 0.4018 10 H4 -2.0258 1.5051 0.0198 H 1 <0> 0.3985 11 H5 -1.2056 2.9714 0.0239 H 1 <0> 0.4174 12 H6 2.4905 -1.5382 1.3883 H 1 <0> 0.3948 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 9 1 7 3 4 2 8 3 5 am 9 5 10 1 10 5 11 1 11 6 12 1 @MOLECULE ZINC04544927 20 20 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol @ATOM 1 C1 2.2977 1.4927 -0.3245 C.2 1 <0> -0.3329 2 C2 1.1712 2.0692 0.0020 C.2 1 <0> 0.0878 3 O1 -0.0173 1.4262 0.0099 O.3 1 <0> -0.3043 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0994 5 H1 0.3316 -0.3726 0.9735 H 1 <0> 0.0951 6 C4 0.9816 -0.4655 -1.0861 C.3 1 <0> 0.0855 7 H2 0.6825 -0.0525 -2.0494 H 1 <0> 0.0817 8 C5 2.3795 0.0427 -0.7170 C.3 1 <0> 0.1140 9 H3 3.0434 -0.0648 -1.5747 H 1 <0> 0.0704 10 O2 2.8895 -0.7195 0.3789 O.3 1 <0> -0.5500 11 O3 0.9896 -1.8929 -1.1539 O.3 1 <0> -0.5446 12 C6 -1.3987 -0.5374 -0.3049 C.3 1 <0> 0.0872 13 O4 -2.2875 -0.1798 0.7554 O.3 1 <0> -0.5670 14 H4 3.2042 2.0796 -0.3124 H 1 <0> 0.1290 15 H5 1.1911 3.1128 0.2793 H 1 <0> 0.1658 16 H6 3.7731 -0.4519 0.6666 H 1 <0> 0.3803 17 H7 1.5889 -2.2515 -1.8228 H 1 <0> 0.3857 18 H8 -1.7555 -0.1047 -1.2395 H 1 <0> 0.0545 19 H9 -1.3620 -1.6228 -0.3978 H 1 <0> 0.0787 20 H10 -3.1957 -0.4862 0.6276 H 1 <0> 0.3840 @BOND 1 1 8 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 6 1 9 4 12 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 1 14 8 10 1 15 10 16 1 16 11 17 1 17 12 13 1 18 12 18 1 19 12 19 1 20 13 20 1 @MOLECULE ZINC05224188 10 9 0 0 0 SMALL USER_CHARGES methylsulfinylmethane @ATOM 1 C1 1.6846 2.0446 -0.0030 C.3 1 <0> -0.4908 2 S1 -0.0172 1.4168 0.0098 S.o 1 <0> 1.2467 3 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.8580 4 C2 -0.7195 2.0205 -1.5499 C.3 1 <0> -0.4908 5 H1 2.2115 1.6485 -0.8712 H 1 <0> 0.0779 6 H2 1.6699 3.1334 -0.0526 H 1 <0> 0.1121 7 H3 2.1952 1.7292 0.9069 H 1 <0> 0.1065 8 H4 -1.7546 1.6896 -1.6345 H 1 <0> 0.1065 9 H5 -0.6838 3.1098 -1.5669 H 1 <0> 0.1121 10 H6 -0.1422 1.6250 -2.3856 H 1 <0> 0.0779 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE ZINC04544929 20 20 0 0 0 SMALL USER_CHARGES 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol @ATOM 1 C1 -1.0522 3.0506 1.1061 C.2 1 <0> -0.3365 2 C2 -1.0331 3.6549 -0.0525 C.2 1 <0> 0.0986 3 O1 -0.7276 3.0301 -1.2112 O.3 1 <0> -0.3012 4 C3 -0.7676 1.6005 -1.2255 C.3 1 <0> 0.1037 5 H1 -1.8032 1.2624 -1.1902 H 1 <0> 0.0994 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0796 7 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0832 8 C5 -0.7427 1.5863 1.2591 C.3 1 <0> 0.1183 9 H3 -0.1088 1.4382 2.1334 H 1 <0> 0.0699 10 O2 -1.9602 0.8567 1.4243 O.3 1 <0> -0.5617 11 O3 1.3258 1.5863 -0.0021 O.3 1 <0> -0.5436 12 C6 -0.0962 1.0772 -2.4968 C.3 1 <0> 0.0845 13 O4 -0.8683 1.4617 -3.6361 O.3 1 <0> -0.5675 14 H4 -1.3000 3.6241 1.9871 H 1 <0> 0.1251 15 H5 -1.2740 4.7071 -0.0857 H 1 <0> 0.1620 16 H6 -2.4754 1.1214 2.1986 H 1 <0> 0.3859 17 H7 1.8561 1.3062 0.7564 H 1 <0> 0.3834 18 H8 0.9059 1.4981 -2.5781 H 1 <0> 0.0662 19 H9 -0.0311 -0.0100 -2.4522 H 1 <0> 0.0667 20 H10 -0.5009 1.1630 -4.4793 H 1 <0> 0.3843 @BOND 1 1 8 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 4 5 1 8 4 6 1 9 4 12 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 1 14 8 10 1 15 10 16 1 16 11 17 1 17 12 13 1 18 12 18 1 19 12 19 1 20 13 20 1 @MOLECULE ZINC01757853 20 19 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxyhexanoic acid @ATOM 1 C1 -0.7766 1.6061 -3.7298 C.3 1 <0> -0.1501 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1260 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1142 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1328 5 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0619 6 H1 -0.8222 2.6646 1.2299 H 1 <0> 0.0963 7 C6 0.0665 1.1846 2.4845 C.2 1 <0> 0.4367 8 O1 -0.3956 0.4014 3.2801 O.co2 1 <0> -0.6344 9 O2 -2.0295 0.9914 1.3363 O.3 1 <0> -0.5616 10 H2 -1.7991 1.2288 -3.7221 H 1 <0> 0.0516 11 H3 -0.7913 2.6960 -3.7239 H 1 <0> 0.0517 12 H4 -0.2664 1.2545 -4.6266 H 1 <0> 0.0485 13 H5 0.9860 1.4765 -2.4981 H 1 <0> 0.0596 14 H6 -0.0218 0.0093 -2.4963 H 1 <0> 0.0580 15 H7 -1.7753 1.2154 -1.2238 H 1 <0> 0.0633 16 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.0574 17 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.0561 18 H10 1.0099 1.4631 0.0003 H 1 <0> 0.0759 19 H11 -2.0229 0.0250 1.3720 H 1 <0> 0.3692 20 O3 1.2882 1.7032 2.6852 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 7 1 16 5 9 1 17 7 8 2 18 7 20 1 19 9 19 1 @MOLECULE ZINC02381415 21 21 0 0 0 SMALL USER_CHARGES 4-oxo-4-(3-pyridyl)butanal @ATOM 1 C1 -0.3133 1.2999 4.9647 C.ar 1 <0> -0.1824 2 C2 -0.8412 1.6665 3.7398 C.ar 1 <0> -0.0172 3 C3 -0.1978 1.2160 2.5777 C.ar 1 <0> -0.2273 4 C4 0.9502 0.4276 2.7051 C.ar 1 <0> 0.1482 5 N1 1.4144 0.1101 3.8950 N.ar 1 <0> -0.4908 6 C5 0.8261 0.5161 5.0045 C.ar 1 <0> 0.1303 7 C6 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4027 8 O1 -1.7143 2.2560 1.1498 O.2 1 <0> -0.4426 9 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1525 10 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1761 11 C9 -0.0473 1.1066 -2.4714 C.2 1 <0> 0.3433 12 O2 -0.6567 0.4850 -3.3083 O.2 1 <0> -0.4558 13 H1 -0.7839 1.6251 5.8808 H 1 <0> 0.1449 14 H2 -1.7274 2.2808 3.6798 H 1 <0> 0.1461 15 H3 1.4596 0.0762 1.8200 H 1 <0> 0.1659 16 H4 1.2415 0.2319 5.9601 H 1 <0> 0.1640 17 H5 0.0008 0.0859 0.0025 H 1 <0> 0.0961 18 H6 1.0099 1.4631 0.0003 H 1 <0> 0.1127 19 H7 -1.6909 1.2466 -1.2244 H 1 <0> 0.0828 20 H8 -0.7675 2.6825 -1.2255 H 1 <0> 0.1068 21 H9 1.0032 1.3144 -2.6115 H 1 <0> 0.1007 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 6 16 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 12 2 21 11 21 1 @MOLECULE ZINC01757822 12 11 0 0 0 SMALL USER_CHARGES (2R)-2-bromobutanedioic acid @ATOM 1 C1 -0.7407 2.4551 1.2716 C.3 1 <0> -0.1425 2 C2 -0.0246 1.9617 0.0128 C.3 1 <0> -0.0389 3 H1 0.9980 2.3390 0.0051 H 1 <0> 0.0940 4 C3 -0.7535 2.4609 -1.2081 C.2 1 <0> 0.4756 5 O1 -1.9584 2.3909 -1.2630 O.co2 1 <0> -0.6264 6 Br1 0.0021 -0.0041 0.0020 Br 1 <0> -0.1847 7 C4 0.0546 2.0605 2.4893 C.2 1 <0> 0.4642 8 O2 1.0881 1.4475 2.3633 O.co2 1 <0> -0.6272 9 H2 -0.8341 3.5405 1.2347 H 1 <0> 0.0695 10 H3 -1.7328 2.0067 1.3246 H 1 <0> 0.0764 11 O3 -0.0640 2.9834 -2.2345 O.co2 1 <0> -0.7681 12 O4 -0.3852 2.3900 3.7140 O.co2 1 <0> -0.7918 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 11 1 10 7 8 2 11 7 12 1 @MOLECULE ZINC01662779 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0960 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1432 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1047 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1431 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0960 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0936 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0902 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.1236 9 N1 -3.0054 -1.7753 -1.4203 N.am 1 <0> -0.7286 10 C9 -3.5962 -2.1133 -2.5836 C.2 1 <0> 0.5472 11 O1 -3.0835 -1.7967 -3.6411 O.2 1 <0> -0.5427 12 C10 -4.8535 -2.8605 -2.5751 C.2 1 <0> -0.2181 13 C11 -5.4452 -3.1991 -3.7401 C.2 1 <0> -0.0118 14 C12 -6.7089 -3.9501 -3.7316 C.ar 1 <0> -0.0893 15 C13 -7.3035 -4.3104 -2.5168 C.ar 1 <0> -0.0830 16 C14 -8.4869 -5.0137 -2.5143 C.ar 1 <0> -0.1484 17 C15 -9.0913 -5.3661 -3.7156 C.ar 1 <0> 0.1194 18 C16 -8.5046 -5.0111 -4.9249 C.ar 1 <0> -0.1481 19 C17 -7.3245 -4.3024 -4.9383 C.ar 1 <0> -0.0754 20 O2 -10.2581 -6.0597 -3.7078 O.3 1 <0> -0.4988 21 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4998 22 H1 -0.9594 1.9052 0.0259 H 1 <0> 0.1278 23 H2 1.1543 3.1664 0.0076 H 1 <0> 0.1300 24 H3 3.3375 -0.5074 -0.0328 H 1 <0> 0.1300 25 H4 1.2194 -1.7613 -0.0189 H 1 <0> 0.1279 26 H5 -1.1460 -1.7274 0.5180 H 1 <0> 0.0813 27 H6 -2.0553 -0.1973 0.5352 H 1 <0> 0.0812 28 H7 -1.8934 -0.0734 -1.9361 H 1 <0> 0.0711 29 H8 -0.9842 -1.6035 -1.9533 H 1 <0> 0.0711 30 H9 -3.4140 -2.0276 -0.5775 H 1 <0> 0.4020 31 H10 -5.3084 -3.1414 -1.6368 H 1 <0> 0.1300 32 H11 -4.9903 -2.9181 -4.6785 H 1 <0> 0.1379 33 H12 -6.8345 -4.0374 -1.5830 H 1 <0> 0.1326 34 H13 -8.9463 -5.2925 -1.5776 H 1 <0> 0.1333 35 H14 -8.9779 -5.2876 -5.8555 H 1 <0> 0.1341 36 H15 -6.8722 -4.0225 -5.8783 H 1 <0> 0.1346 37 H16 -11.0476 -5.5012 -3.7012 H 1 <0> 0.3947 38 H17 3.8951 2.3001 0.8601 H 1 <0> 0.3918 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 28 1 18 8 29 1 19 9 10 am 20 9 30 1 21 10 11 2 22 10 12 1 23 12 13 2 24 12 31 1 25 13 14 1 26 13 32 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 33 1 31 16 17 ar 32 16 34 1 33 17 18 ar 34 17 20 1 35 18 19 ar 36 18 35 1 37 19 36 1 38 20 37 1 39 21 38 1 @MOLECULE ZINC08652274 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3916 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5085 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2675 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.1007 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5750 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6442 7 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5070 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4258 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2371 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4461 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.3123 12 H1 3.3016 3.9469 0.5870 H 1 <0> 0.1261 13 C7 4.0540 3.9011 -1.4653 C.3 1 <0> 0.0761 14 H2 4.4334 3.1444 -2.1520 H 1 <0> 0.0937 15 C8 5.0605 5.0682 -1.3185 C.3 1 <0> 0.0474 16 H3 4.5327 6.0162 -1.2137 H 1 <0> 0.0985 17 C9 5.8367 4.7375 -0.0290 C.3 1 <0> 0.0532 18 H4 5.6683 5.5162 0.7149 H 1 <0> 0.0976 19 O2 5.3382 3.4804 0.4622 O.3 1 <0> -0.3448 20 C10 7.3315 4.6259 -0.3358 C.3 1 <0> 0.0802 21 O3 8.0547 4.4350 0.8818 O.3 1 <0> -0.5652 22 O4 5.9443 5.1106 -2.4406 O.3 1 <0> -0.5496 23 O5 2.7767 4.3790 -1.8921 O.3 1 <0> -0.5347 24 H5 -0.9686 1.8618 0.0259 H 1 <0> 0.2200 25 H6 5.4770 0.9040 -0.0462 H 1 <0> 0.2260 26 H7 7.5042 3.7773 -0.9978 H 1 <0> 0.0663 27 H8 7.6721 5.5405 -0.8211 H 1 <0> 0.0636 28 H9 9.0111 4.3558 0.7630 H 1 <0> 0.3867 29 H10 6.5965 5.8234 -2.4008 H 1 <0> 0.3880 30 H11 2.7700 4.7342 -2.7915 H 1 <0> 0.3923 31 H12 -0.8330 -0.4976 0.0077 H 1 <0> 0.4274 @BOND 1 1 6 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 31 1 12 8 9 2 13 9 10 1 14 9 25 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 26 1 30 20 27 1 31 21 28 1 32 22 29 1 33 23 30 1 @MOLECULE ZINC08218753 81 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6406 0.5577 -2.8612 C.3 1 <0> -0.1548 2 C2 -0.5581 -0.9550 -2.6468 C.3 1 <0> -0.1261 3 C3 -1.9709 -1.5380 -2.5771 C.3 1 <0> -0.1214 4 C4 -1.8884 -3.0507 -2.3627 C.3 1 <0> -0.1212 5 C5 -3.3012 -3.6337 -2.2930 C.3 1 <0> -0.1208 6 C6 -3.2187 -5.1464 -2.0786 C.3 1 <0> -0.1206 7 C7 -4.6315 -5.7294 -2.0089 C.3 1 <0> -0.1209 8 C8 -4.5490 -7.2421 -1.7945 C.3 1 <0> -0.1207 9 C9 -5.9619 -7.8251 -1.7248 C.3 1 <0> -0.1211 10 C10 -5.8793 -9.3378 -1.5104 C.3 1 <0> -0.1206 11 C11 -7.2922 -9.9208 -1.4407 C.3 1 <0> -0.1217 12 C12 -7.2096 -11.4335 -1.2263 C.3 1 <0> -0.1161 13 C13 -8.6225 -12.0165 -1.1566 C.3 1 <0> -0.1051 14 C14 -8.5412 -13.5065 -0.9454 C.2 1 <0> -0.0763 15 C15 -9.1639 -14.0596 0.0657 C.2 1 <0> -0.2713 16 C16 -9.0826 -15.5495 0.2770 C.3 1 <0> 0.1345 17 H1 -10.0720 -15.9890 0.1499 H 1 <0> 0.1297 18 C17 -8.5746 -15.8371 1.6912 C.3 1 <0> -0.0034 19 H2 -7.5853 -15.3976 1.8183 H 1 <0> 0.1506 20 C18 -8.4921 -17.3497 1.9057 C.3 1 <0> 0.1084 21 O1 -7.9088 -17.6187 3.1822 O.3 1 <0> -0.7724 22 P1 -7.6684 -19.1098 3.7398 P.3 1 <0> 2.2062 23 O2 -9.0015 -19.8904 3.7141 O.2 1 <0> -1.0763 24 O3 -6.6319 -19.8316 2.8501 O.3 1 <0> -1.0681 25 O4 -7.1191 -19.0355 5.2514 O.3 1 <0> -0.7653 26 C19 -6.9067 -20.1943 6.0601 C.3 1 <0> 0.1005 27 C20 -6.3833 -19.7688 7.4334 C.3 1 <0> -0.0087 28 N1 -7.4287 -19.0223 8.1461 N.4 1 <0> -0.2680 29 C21 -8.6560 -19.8278 8.1988 C.3 1 <0> -0.0576 30 C22 -6.9760 -18.7295 9.5126 C.3 1 <0> -0.0448 31 C23 -7.6993 -17.7632 7.4395 C.3 1 <0> -0.0395 32 N2 -9.4994 -15.2532 2.6719 N.4 1 <0> -0.6269 33 O5 -8.1830 -16.1175 -0.6770 O.3 1 <0> -0.5251 34 H3 0.3659 0.9730 -2.9109 H 1 <0> 0.0543 35 H4 -1.1653 0.7643 -3.7940 H 1 <0> 0.0537 36 H5 -1.1812 1.0133 -2.0316 H 1 <0> 0.0533 37 H6 -0.0175 -1.4106 -3.4764 H 1 <0> 0.0606 38 H7 -0.0334 -1.1616 -1.7140 H 1 <0> 0.0601 39 H8 -2.5115 -1.0824 -1.7475 H 1 <0> 0.0604 40 H9 -2.4956 -1.3314 -3.5099 H 1 <0> 0.0609 41 H10 -1.3478 -3.5063 -3.1923 H 1 <0> 0.0609 42 H11 -1.3637 -3.2573 -1.4299 H 1 <0> 0.0602 43 H12 -3.8418 -3.1781 -1.4634 H 1 <0> 0.0602 44 H13 -3.8259 -3.4271 -3.2258 H 1 <0> 0.0610 45 H14 -2.6781 -5.6020 -2.9082 H 1 <0> 0.0611 46 H15 -2.6940 -5.3530 -1.1458 H 1 <0> 0.0600 47 H16 -5.1722 -5.2738 -1.1793 H 1 <0> 0.0600 48 H17 -5.1563 -5.5228 -2.9417 H 1 <0> 0.0613 49 H18 -4.0084 -7.6977 -2.6241 H 1 <0> 0.0615 50 H19 -4.0243 -7.4487 -0.8617 H 1 <0> 0.0597 51 H20 -6.5025 -7.3695 -0.8952 H 1 <0> 0.0600 52 H21 -6.4866 -7.6185 -2.6576 H 1 <0> 0.0622 53 H22 -5.3387 -9.7934 -2.3400 H 1 <0> 0.0630 54 H23 -5.3546 -9.5444 -0.5776 H 1 <0> 0.0597 55 H24 -7.8328 -9.4652 -0.6111 H 1 <0> 0.0610 56 H25 -7.8169 -9.7142 -2.3735 H 1 <0> 0.0651 57 H26 -6.6690 -11.8891 -2.0559 H 1 <0> 0.0685 58 H27 -6.6849 -11.6401 -0.2935 H 1 <0> 0.0614 59 H28 -9.1631 -11.5609 -0.3270 H 1 <0> 0.0694 60 H29 -9.1472 -11.8099 -2.0894 H 1 <0> 0.0864 61 H30 -7.9695 -14.1182 -1.6276 H 1 <0> 0.1286 62 H31 -9.7355 -13.4478 0.7480 H 1 <0> 0.1189 63 H32 -9.4939 -17.7774 1.8666 H 1 <0> 0.0865 64 H33 -7.8764 -17.7945 1.1239 H 1 <0> 0.1129 65 H34 -7.8478 -20.7310 6.1803 H 1 <0> 0.0852 66 H35 -6.1765 -20.8446 5.5785 H 1 <0> 0.1050 67 H36 -6.1122 -20.6538 8.0091 H 1 <0> 0.1418 68 H37 -5.5058 -19.1346 7.3073 H 1 <0> 0.1361 69 H38 -8.4552 -20.7621 8.7231 H 1 <0> 0.1236 70 H39 -9.4317 -19.2739 8.7276 H 1 <0> 0.1209 71 H40 -8.9919 -20.0451 7.1849 H 1 <0> 0.1293 72 H41 -6.0653 -18.1318 9.4734 H 1 <0> 0.1194 73 H42 -7.7517 -18.1756 10.0414 H 1 <0> 0.1195 74 H43 -6.7752 -19.6638 10.0369 H 1 <0> 0.1212 75 H44 -8.2169 -17.9755 6.5040 H 1 <0> 0.1290 76 H45 -8.3237 -17.1235 8.0632 H 1 <0> 0.1078 77 H46 -6.7581 -17.2563 7.2270 H 1 <0> 0.1175 78 H47 -9.1644 -15.4429 3.6046 H 1 <0> 0.4399 79 H48 -9.5538 -14.2557 2.5305 H 1 <0> 0.4317 80 H49 -7.2815 -15.7719 -0.6218 H 1 <0> 0.3901 81 H50 -10.4152 -15.6601 2.5543 H 1 <0> 0.4341 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 41 1 13 4 42 1 14 5 6 1 15 5 43 1 16 5 44 1 17 6 7 1 18 6 45 1 19 6 46 1 20 7 8 1 21 7 47 1 22 7 48 1 23 8 9 1 24 8 49 1 25 8 50 1 26 9 10 1 27 9 51 1 28 9 52 1 29 10 11 1 30 10 53 1 31 10 54 1 32 11 12 1 33 11 55 1 34 11 56 1 35 12 13 1 36 12 57 1 37 12 58 1 38 13 14 1 39 13 59 1 40 13 60 1 41 14 15 2 42 14 61 1 43 15 16 1 44 15 62 1 45 16 17 1 46 16 18 1 47 16 33 1 48 18 19 1 49 18 20 1 50 18 32 1 51 20 21 1 52 20 63 1 53 20 64 1 54 21 22 1 55 22 23 2 56 22 24 1 57 22 25 1 58 25 26 1 59 26 27 1 60 26 65 1 61 26 66 1 62 27 28 1 63 27 67 1 64 27 68 1 65 28 29 1 66 28 30 1 67 28 31 1 68 29 69 1 69 29 70 1 70 29 71 1 71 30 72 1 72 30 73 1 73 30 74 1 74 31 75 1 75 31 76 1 76 31 77 1 77 32 78 1 78 32 79 1 79 32 81 1 80 33 80 1 @MOLECULE ZINC08652273 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3889 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5197 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2541 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.0941 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5743 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6440 7 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5078 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4340 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2614 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4306 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.3068 12 H1 3.2993 3.9435 0.5878 H 1 <0> 0.1245 13 C7 4.0367 3.8978 -1.4618 C.3 1 <0> 0.0760 14 H2 3.1273 4.4521 -1.6938 H 1 <0> 0.0963 15 C8 5.2602 4.8414 -1.4598 C.3 1 <0> 0.0458 16 H3 4.9557 5.8622 -1.6908 H 1 <0> 0.0913 17 C9 5.8011 4.7515 -0.0156 C.3 1 <0> 0.0509 18 H4 5.3976 5.5617 0.5918 H 1 <0> 0.0959 19 O2 5.3338 3.4758 0.4770 O.3 1 <0> -0.3462 20 C10 7.3304 4.7980 -0.0158 C.3 1 <0> 0.0803 21 O3 7.8061 4.8311 1.3313 O.3 1 <0> -0.5645 22 O4 6.2424 4.3896 -2.3943 O.3 1 <0> -0.5390 23 O5 4.2241 2.8324 -2.3956 O.3 1 <0> -0.5285 24 H5 -0.9686 1.8618 0.0259 H 1 <0> 0.2187 25 H6 5.4770 0.9040 -0.0462 H 1 <0> 0.2215 26 H7 7.7208 3.9125 -0.5173 H 1 <0> 0.0694 27 H8 7.6667 5.6915 -0.5419 H 1 <0> 0.0643 28 H9 8.7696 4.8615 1.4076 H 1 <0> 0.3872 29 H10 7.0325 4.9458 -2.4341 H 1 <0> 0.3840 30 H11 4.2650 3.1204 -3.3178 H 1 <0> 0.3901 31 H12 -0.8330 -0.4976 0.0077 H 1 <0> 0.4268 @BOND 1 1 6 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 31 1 12 8 9 2 13 9 10 1 14 9 25 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 23 1 22 15 16 1 23 15 17 1 24 15 22 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 26 1 30 20 27 1 31 21 28 1 32 22 29 1 33 23 30 1 @MOLECULE ZINC19632743 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0985 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7423 3 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.2529 4 O1 -2.4691 -0.0359 1.2187 O.2 1 <0> -1.0899 5 O2 -2.4170 -0.2287 -1.2963 O.3 1 <0> -1.0881 6 O3 -1.6871 -2.2402 0.1384 O.3 1 <0> -0.9064 7 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0481 8 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1243 9 C4 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4947 10 O4 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6823 11 O5 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6363 12 N1 2.0906 1.6690 1.2464 N.4 1 <0> -0.6104 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1162 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0904 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0822 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0600 17 H6 -2.5651 -2.6452 0.1513 H 1 <0> 0.4152 18 H7 2.1039 0.6630 1.3237 H 1 <0> 0.4110 19 H8 3.0372 2.0182 1.2392 H 1 <0> 0.4240 20 H9 1.5937 2.0603 2.0325 H 1 <0> 0.4313 @BOND 1 1 2 1 2 1 7 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 5 1 10 3 6 1 11 6 17 1 12 7 8 1 13 7 9 1 14 7 12 1 15 9 10 2 16 9 11 1 17 12 18 1 18 12 19 1 19 12 20 1 @MOLECULE ZINC01756919 26 25 0 0 0 SMALL USER_CHARGES 2-(hexanoylamino)acetic acid @ATOM 1 C1 -6.2987 1.4182 0.0396 C.3 1 <0> -0.1524 2 C2 -4.9634 0.6713 0.0292 C.3 1 <0> -0.1256 3 C3 -3.8141 1.6813 0.0293 C.3 1 <0> -0.1207 4 C4 -2.4789 0.9344 0.0189 C.3 1 <0> -0.1031 5 C5 -1.3296 1.9443 0.0189 C.3 1 <0> -0.1398 6 C6 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5015 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5603 8 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.7073 9 C7 2.4220 1.1832 -0.0147 C.3 1 <0> 0.0753 10 C8 3.5540 2.1779 -0.0202 C.2 1 <0> 0.4588 11 O2 3.3172 3.3627 -0.0116 O.co2 1 <0> -0.6364 12 H1 -6.3607 2.0392 0.9333 H 1 <0> 0.0525 13 H2 -6.3692 2.0489 -0.8466 H 1 <0> 0.0526 14 H3 -7.1175 0.6987 0.0396 H 1 <0> 0.0511 15 H4 -4.9014 0.0504 -0.8644 H 1 <0> 0.0612 16 H5 -4.8930 0.0407 0.9155 H 1 <0> 0.0612 17 H6 -3.8761 2.3022 0.9230 H 1 <0> 0.0612 18 H7 -3.8846 2.3119 -0.8570 H 1 <0> 0.0612 19 H8 -2.4169 0.3134 -0.8748 H 1 <0> 0.0680 20 H9 -2.4084 0.3037 0.9051 H 1 <0> 0.0680 21 H10 -1.3916 2.5653 0.9126 H 1 <0> 0.0898 22 H11 -1.4000 2.5749 -0.8673 H 1 <0> 0.0899 23 H12 1.1304 2.8682 0.0067 H 1 <0> 0.4071 24 H13 2.4967 0.5526 0.8712 H 1 <0> 0.0720 25 H14 2.4797 0.5621 -0.9086 H 1 <0> 0.0720 26 O3 4.8254 1.7478 -0.0346 O.co2 1 <0> -0.7578 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 2 18 6 8 am 19 8 9 1 20 8 23 1 21 9 10 1 22 9 24 1 23 9 25 1 24 10 11 2 25 10 26 1 @MOLECULE ZINC06754455 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7069 -0.1923 -1.2687 C.3 1 <0> -0.1623 2 C2 -0.1164 -0.0434 0.0123 C.3 1 <0> -0.0812 3 H1 -1.0615 -0.5748 -0.0994 H 1 <0> 0.0706 4 C3 -0.3923 1.4389 0.2719 C.3 1 <0> -0.1147 5 C4 -1.2553 2.0026 -0.8588 C.3 1 <0> -0.1191 6 C5 -1.5313 3.4850 -0.5992 C.3 1 <0> -0.0865 7 H2 -0.5867 4.0130 -0.4688 H 1 <0> 0.0674 8 C6 -2.3769 3.6322 0.6674 C.3 1 <0> -0.1513 9 C7 -2.2875 4.0790 -1.7892 C.3 1 <0> -0.0924 10 C8 -2.5635 5.5613 -1.5297 C.3 1 <0> -0.1506 11 C9 -1.4419 3.9318 -3.0558 C.3 1 <0> -0.1505 12 C10 0.6589 -0.6280 1.1845 C.3 1 <0> -0.0783 13 H3 0.1728 -0.3876 2.1294 H 1 <0> 0.0672 14 C11 2.1169 -0.0947 1.1858 C.3 1 <0> -0.1239 15 C12 3.0235 -1.2920 0.7785 C.3 1 <0> -0.1163 16 C13 2.0207 -2.2415 0.0993 C.3 1 <0> -0.1034 17 H4 1.7360 -1.7896 -0.8706 H 1 <0> 0.0974 18 C14 0.8247 -2.1564 1.0710 C.3 1 <0> -0.0433 19 C15 -0.3456 -2.9339 0.5444 C.3 1 <0> -0.1026 20 C16 0.0605 -4.3392 0.0766 C.3 1 <0> -0.1093 21 C17 1.5028 -4.6837 0.3882 C.3 1 <0> -0.0697 22 H5 1.6338 -4.7792 1.4715 H 1 <0> 0.0793 23 C18 2.4783 -3.6433 -0.1565 C.3 1 <0> -0.0681 24 H6 2.5370 -3.7723 -1.2537 H 1 <0> 0.0633 25 C19 3.8700 -3.9320 0.4104 C.3 1 <0> -0.1098 26 C20 4.3002 -5.3308 -0.0472 C.3 1 <0> -0.1149 27 C21 3.2134 -5.9591 -0.9150 C.3 1 <0> -0.0660 28 H7 3.0676 -5.3335 -1.8071 H 1 <0> 0.0750 29 C22 1.8878 -6.0657 -0.1664 C.3 1 <0> -0.0533 30 C23 0.7977 -6.5719 -1.1084 C.3 1 <0> -0.1031 31 C24 1.1492 -7.9620 -1.6435 C.3 1 <0> -0.1728 32 C25 2.5475 -7.9479 -2.2141 C.2 1 <0> 0.3617 33 O1 2.7724 -8.4106 -3.3089 O.2 1 <0> -0.4610 34 C26 3.6638 -7.3432 -1.3919 C.3 1 <0> -0.1681 35 C27 2.0200 -7.0237 1.0226 C.3 1 <0> -0.1459 36 C28 1.1901 -2.6298 2.4859 C.3 1 <0> -0.1495 37 H8 0.5908 -1.2030 -1.6598 H 1 <0> 0.0599 38 H9 0.3583 0.5266 -2.0102 H 1 <0> 0.0540 39 H10 1.7581 -0.0064 -1.0486 H 1 <0> 0.0672 40 H11 -0.9181 1.5500 1.2202 H 1 <0> 0.0616 41 H12 0.5516 1.9823 0.3139 H 1 <0> 0.0604 42 H13 -0.7296 1.8915 -1.8071 H 1 <0> 0.0689 43 H14 -2.1993 1.4593 -0.9008 H 1 <0> 0.0587 44 H15 -3.3215 3.1042 0.5370 H 1 <0> 0.0524 45 H16 -1.8381 3.2091 1.5152 H 1 <0> 0.0555 46 H17 -2.5735 4.6883 0.8523 H 1 <0> 0.0551 47 H18 -3.2322 3.5510 -1.9196 H 1 <0> 0.0674 48 H19 -3.1023 5.9845 -2.3775 H 1 <0> 0.0523 49 H20 -3.1659 5.6662 -0.6273 H 1 <0> 0.0570 50 H21 -1.6189 6.0894 -1.3993 H 1 <0> 0.0530 51 H22 -1.2454 2.8757 -3.2407 H 1 <0> 0.0572 52 H23 -1.9807 4.3549 -3.9036 H 1 <0> 0.0522 53 H24 -0.4973 4.4598 -2.9254 H 1 <0> 0.0531 54 H25 2.2175 0.7116 0.4620 H 1 <0> 0.0690 55 H26 2.3854 0.2538 2.1820 H 1 <0> 0.0574 56 H27 3.7747 -0.9625 0.0558 H 1 <0> 0.0566 57 H28 3.4989 -1.7441 1.6379 H 1 <0> 0.0702 58 H29 -1.1084 -3.0288 1.3343 H 1 <0> 0.0545 59 H30 -0.8237 -2.4219 -0.3000 H 1 <0> 0.0629 60 H31 -0.6003 -5.0732 0.5562 H 1 <0> 0.0590 61 H32 -0.1072 -4.4065 -1.0068 H 1 <0> 0.0605 62 H33 4.5777 -3.1939 0.0370 H 1 <0> 0.0634 63 H34 3.8379 -3.8995 1.4976 H 1 <0> 0.0629 64 H35 5.2192 -5.2401 -0.6349 H 1 <0> 0.0607 65 H36 4.5039 -5.9527 0.8214 H 1 <0> 0.0655 66 H37 -0.1513 -6.6301 -0.5701 H 1 <0> 0.0791 67 H38 0.6899 -5.8822 -1.9476 H 1 <0> 0.0684 68 H39 1.0756 -8.7063 -0.8530 H 1 <0> 0.0998 69 H40 0.4424 -8.2285 -2.4367 H 1 <0> 0.0852 70 H41 4.5518 -7.2336 -2.0228 H 1 <0> 0.0854 71 H42 3.9063 -7.9868 -0.5529 H 1 <0> 0.1004 72 H43 1.0688 -7.0790 1.5521 H 1 <0> 0.0573 73 H44 2.2930 -8.0153 0.6616 H 1 <0> 0.0551 74 H45 2.7920 -6.6581 1.6996 H 1 <0> 0.0596 75 H46 0.4751 -2.2232 3.2011 H 1 <0> 0.0495 76 H47 1.1619 -3.7188 2.5232 H 1 <0> 0.0594 77 H48 2.1925 -2.2834 2.7374 H 1 <0> 0.0588 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 40 1 10 4 41 1 11 5 6 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 44 1 18 8 45 1 19 8 46 1 20 9 10 1 21 9 11 1 22 9 47 1 23 10 48 1 24 10 49 1 25 10 50 1 26 11 51 1 27 11 52 1 28 11 53 1 29 12 13 1 30 12 18 1 31 12 14 1 32 14 15 1 33 14 54 1 34 14 55 1 35 15 16 1 36 15 56 1 37 15 57 1 38 16 17 1 39 16 23 1 40 16 18 1 41 18 19 1 42 18 36 1 43 19 20 1 44 19 58 1 45 19 59 1 46 20 21 1 47 20 60 1 48 20 61 1 49 21 22 1 50 21 29 1 51 21 23 1 52 23 24 1 53 23 25 1 54 25 26 1 55 25 62 1 56 25 63 1 57 26 27 1 58 26 64 1 59 26 65 1 60 27 28 1 61 27 34 1 62 27 29 1 63 29 30 1 64 29 35 1 65 30 31 1 66 30 66 1 67 30 67 1 68 31 32 1 69 31 68 1 70 31 69 1 71 32 33 2 72 32 34 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 @MOLECULE ZINC05220248 28 27 0 0 0 SMALL USER_CHARGES (Z)-dec-5-enedioic acid @ATOM 1 C1 -0.4865 1.8136 -1.1734 C.3 1 <0> -0.0897 2 C2 0.0704 1.0991 0.0595 C.3 1 <0> -0.1035 3 C3 -0.6584 1.5768 1.2890 C.2 1 <0> -0.1580 4 C4 -1.1961 0.7092 2.1102 C.2 1 <0> -0.1584 5 C5 -0.9432 -0.7643 1.9210 C.3 1 <0> -0.1036 6 C6 -0.4114 -1.3620 3.2252 C.3 1 <0> -0.0895 7 C7 -0.1547 -2.8581 3.0332 C.3 1 <0> -0.1588 8 C8 0.3691 -3.4468 4.3177 C.2 1 <0> 0.4594 9 O1 0.5214 -2.7422 5.2873 O.co2 1 <0> -0.6439 10 C9 0.2535 1.3286 -2.4217 C.3 1 <0> -0.1588 11 C10 -0.2951 2.0324 -3.6361 C.2 1 <0> 0.4594 12 O2 -1.1865 2.8392 -3.5155 O.co2 1 <0> -0.6441 13 H1 -1.5493 1.5927 -1.2723 H 1 <0> 0.0586 14 H2 -0.3477 2.8892 -1.0637 H 1 <0> 0.0565 15 H3 -0.0684 0.0235 -0.0502 H 1 <0> 0.0741 16 H4 1.1332 1.3200 0.1583 H 1 <0> 0.0624 17 H5 -0.7375 2.6344 1.4931 H 1 <0> 0.1019 18 H6 -1.8206 1.0500 2.9228 H 1 <0> 0.1018 19 H7 -1.8742 -1.2605 1.6470 H 1 <0> 0.0621 20 H8 -0.2081 -0.9081 1.1292 H 1 <0> 0.0742 21 H9 0.5196 -0.8659 3.4992 H 1 <0> 0.0587 22 H10 -1.1465 -1.2183 4.0171 H 1 <0> 0.0565 23 H11 -1.0857 -3.3543 2.7591 H 1 <0> 0.0618 24 H12 0.5804 -3.0019 2.2413 H 1 <0> 0.0633 25 H13 1.3162 1.5496 -2.3228 H 1 <0> 0.0618 26 H14 0.1146 0.2531 -2.5314 H 1 <0> 0.0633 27 O3 0.6664 -4.7541 4.3847 O.co2 1 <0> -0.7838 28 O4 0.2065 1.7631 -4.8516 O.co2 1 <0> -0.7837 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 2 9 3 17 1 10 4 5 1 11 4 18 1 12 5 6 1 13 5 19 1 14 5 20 1 15 6 7 1 16 6 21 1 17 6 22 1 18 7 8 1 19 7 23 1 20 7 24 1 21 8 9 2 22 8 27 1 23 10 11 1 24 10 25 1 25 10 26 1 26 11 12 2 27 11 28 1 @MOLECULE ZINC04095717 80 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1164 1.4469 -0.7870 C.3 1 <0> -0.1544 2 C2 -0.0468 -0.0722 -0.7062 C.3 1 <0> -0.1230 3 C3 0.6689 -0.7258 -1.8901 C.3 1 <0> -0.0819 4 H1 0.3010 -0.2936 -2.8206 H 1 <0> 0.0668 5 C4 0.3952 -2.2311 -1.8836 C.3 1 <0> -0.1180 6 C5 -1.0951 -2.4795 -2.1244 C.3 1 <0> -0.1186 7 C6 -1.3688 -3.9848 -2.1179 C.3 1 <0> -0.0842 8 H2 -0.7233 -4.4746 -2.8470 H 1 <0> 0.0747 9 C7 -1.0844 -4.5489 -0.7245 C.3 1 <0> -0.1546 10 C8 -2.8332 -4.2385 -2.4817 C.3 1 <0> -0.0719 11 H3 -3.4894 -3.8161 -1.7207 H 1 <0> 0.0686 12 C9 -3.1555 -3.6269 -3.8679 C.3 1 <0> -0.1202 13 C10 -3.6752 -4.7938 -4.7513 C.3 1 <0> -0.1165 14 C11 -4.1947 -5.8003 -3.7188 C.3 1 <0> -0.0828 15 H4 -5.1490 -5.4667 -3.3113 H 1 <0> 0.0713 16 C12 -3.0895 -5.7350 -2.6291 C.3 1 <0> -0.0545 17 C13 -3.6256 -6.4517 -1.4044 C.3 1 <0> -0.1065 18 C14 -3.8082 -7.9283 -1.7879 C.3 1 <0> -0.1202 19 C15 -4.7386 -8.0908 -2.9867 C.3 1 <0> -0.0667 20 H5 -5.7340 -7.7538 -2.6974 H 1 <0> 0.0625 21 C16 -4.2983 -7.2388 -4.1928 C.3 1 <0> -0.0687 22 H6 -3.3317 -7.5860 -4.5577 H 1 <0> 0.0811 23 C17 -5.3673 -7.3423 -5.2863 C.3 1 <0> -0.0827 24 C18 -5.5853 -8.7872 -5.6291 C.2 1 <0> -0.1537 25 C19 -5.3623 -9.7559 -4.7901 C.2 1 <0> -0.1060 26 C20 -4.8239 -9.5575 -3.3749 C.3 1 <0> -0.0114 27 C21 -5.7293 -10.3074 -2.3935 C.3 1 <0> -0.1054 28 C22 -5.8175 -11.7780 -2.8064 C.3 1 <0> -0.1127 29 C23 -6.4630 -11.8879 -4.1888 C.3 1 <0> 0.1096 30 H7 -7.4388 -11.4024 -4.1737 H 1 <0> 0.0483 31 C24 -5.6281 -11.1802 -5.2482 C.3 1 <0> -0.1197 32 O1 -6.6218 -13.2659 -4.5322 O.3 1 <0> -0.5681 33 C25 -3.4230 -10.1628 -3.2652 C.3 1 <0> -0.1484 34 C26 -1.8234 -6.4315 -3.1319 C.3 1 <0> -0.1506 35 C27 2.1747 -0.4807 -1.7742 C.3 1 <0> -0.0935 36 C28 2.7138 -1.1956 -0.5335 C.3 1 <0> -0.1511 37 C29 2.8771 -1.0228 -3.0207 C.3 1 <0> -0.1505 38 H8 1.1676 1.7065 -0.6618 H 1 <0> 0.0544 39 H9 -0.2315 1.7985 -1.7583 H 1 <0> 0.0522 40 H10 -0.4706 1.9178 0.0015 H 1 <0> 0.0511 41 H11 0.3867 -0.4351 0.2258 H 1 <0> 0.0629 42 H12 -1.1064 -0.3260 -0.7371 H 1 <0> 0.0630 43 H13 0.9754 -2.7092 -2.6729 H 1 <0> 0.0620 44 H14 0.6819 -2.6484 -0.9183 H 1 <0> 0.0661 45 H15 -1.6753 -2.0014 -1.3351 H 1 <0> 0.0612 46 H16 -1.3818 -2.0622 -3.0897 H 1 <0> 0.0618 47 H17 -1.3669 -5.6012 -0.6939 H 1 <0> 0.0626 48 H18 -0.0215 -4.4515 -0.5031 H 1 <0> 0.0521 49 H19 -1.6620 -3.9960 0.0162 H 1 <0> 0.0510 50 H20 -3.9249 -2.8611 -3.7691 H 1 <0> 0.0597 51 H21 -2.2544 -3.1983 -4.3064 H 1 <0> 0.0660 52 H22 -4.4828 -4.4559 -5.4007 H 1 <0> 0.0612 53 H23 -2.8634 -5.2257 -5.3364 H 1 <0> 0.0658 54 H24 -2.9141 -6.3665 -0.5831 H 1 <0> 0.0678 55 H25 -4.5841 -6.0224 -1.1128 H 1 <0> 0.0603 56 H26 -2.8354 -8.3547 -2.0328 H 1 <0> 0.0744 57 H27 -4.2268 -8.4670 -0.9378 H 1 <0> 0.0596 58 H28 -6.3002 -6.9089 -4.9257 H 1 <0> 0.0718 59 H29 -5.0338 -6.8039 -6.1735 H 1 <0> 0.0704 60 H30 -5.9440 -9.0339 -6.6175 H 1 <0> 0.1030 61 H31 -5.3138 -10.2363 -1.3883 H 1 <0> 0.0732 62 H32 -6.7256 -9.8655 -2.4075 H 1 <0> 0.0635 63 H33 -4.8156 -12.2062 -2.8390 H 1 <0> 0.0741 64 H34 -6.4205 -12.3230 -2.0802 H 1 <0> 0.0708 65 H35 -6.1342 -11.1670 -6.2135 H 1 <0> 0.0725 66 H36 -4.6852 -11.7201 -5.3348 H 1 <0> 0.0760 67 H37 -7.0262 -13.4113 -5.3985 H 1 <0> 0.3779 68 H38 -3.0649 -10.0667 -2.2402 H 1 <0> 0.0652 69 H39 -3.4602 -11.2170 -3.5397 H 1 <0> 0.0567 70 H40 -2.7459 -9.6360 -3.9375 H 1 <0> 0.0547 71 H41 -1.0483 -6.3722 -2.3679 H 1 <0> 0.0596 72 H42 -2.0443 -7.4774 -3.3449 H 1 <0> 0.0611 73 H43 -1.4756 -5.9412 -4.0411 H 1 <0> 0.0545 74 H44 2.3630 0.5894 -1.6875 H 1 <0> 0.0697 75 H45 2.5255 -2.2657 -0.6202 H 1 <0> 0.0571 76 H46 3.7865 -1.0210 -0.4509 H 1 <0> 0.0502 77 H47 2.2134 -0.8094 0.3545 H 1 <0> 0.0555 78 H48 2.5512 -0.4596 -3.8952 H 1 <0> 0.0518 79 H49 3.9559 -0.9199 -2.9035 H 1 <0> 0.0520 80 H50 2.6245 -2.0750 -3.1513 H 1 <0> 0.0571 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 35 1 11 5 6 1 12 5 43 1 13 5 44 1 14 6 7 1 15 6 45 1 16 6 46 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 47 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 16 1 25 10 12 1 26 12 13 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 52 1 31 13 53 1 32 14 15 1 33 14 21 1 34 14 16 1 35 16 17 1 36 16 34 1 37 17 18 1 38 17 54 1 39 17 55 1 40 18 19 1 41 18 56 1 42 18 57 1 43 19 20 1 44 19 26 1 45 19 21 1 46 21 22 1 47 21 23 1 48 23 24 1 49 23 58 1 50 23 59 1 51 24 25 2 52 24 60 1 53 25 31 1 54 25 26 1 55 26 27 1 56 26 33 1 57 27 28 1 58 27 61 1 59 27 62 1 60 28 29 1 61 28 63 1 62 28 64 1 63 29 30 1 64 29 31 1 65 29 32 1 66 31 65 1 67 31 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 37 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 81 37 78 1 82 37 79 1 83 37 80 1 @MOLECULE ZINC02020212 37 38 0 0 0 SMALL USER_CHARGES 3-(2-acetylaminoethyl)-5-methoxy-6-sulfooxy-1H-indole @ATOM 1 C1 1.7222 9.5277 8.5279 C.3 1 <0> -0.1710 2 C2 1.1193 8.9811 7.2595 C.2 1 <0> 0.5063 3 O1 0.9402 9.7127 6.3089 O.2 1 <0> -0.5481 4 N1 0.7791 7.6793 7.1815 N.am 1 <0> -0.7314 5 C3 0.1930 7.1480 5.9484 C.3 1 <0> 0.1197 6 C4 -0.0982 5.6563 6.1237 C.3 1 <0> -0.0475 7 C5 -0.7011 5.1097 4.8553 C.2 1 <0> -0.1838 8 C6 -2.0090 4.9693 4.5893 C.2 1 <0> 0.0678 9 N2 -2.1763 4.4387 3.3381 N.pl3 1 <0> -0.5894 10 H1 -3.0321 4.2453 2.9245 H 1 <0> 0.4173 11 C7 -0.9464 4.2195 2.7545 C.ar 1 <0> 0.0789 12 C8 0.0300 4.6302 3.6791 C.ar 1 <0> -0.0653 13 C9 1.3858 4.5246 3.3586 C.ar 1 <0> -0.1663 14 C10 1.7600 4.0162 2.1323 C.ar 1 <0> 0.1232 15 C11 0.7898 3.6089 1.2142 C.ar 1 <0> 0.1247 16 C12 -0.5528 3.7146 1.5195 C.ar 1 <0> -0.0978 17 O2 1.1700 3.1094 0.0076 O.3 1 <0> -0.7044 18 S1 1.3708 1.6007 -0.0024 S.o2 1 <0> 2.7569 19 O3 1.9822 1.2642 1.2353 O.2 1 <0> -1.0663 20 O4 1.9585 1.2775 -1.2552 O.2 1 <0> -1.0562 21 O5 3.0792 3.9115 1.8158 O.3 1 <0> -0.2994 22 C13 4.0191 4.3461 2.8006 C.3 1 <0> 0.0289 23 H2 1.8054 8.7284 9.2644 H 1 <0> 0.0748 24 H3 2.7125 9.9304 8.3154 H 1 <0> 0.0934 25 H4 1.0847 10.3194 8.9214 H 1 <0> 0.0926 26 H5 0.9223 7.0942 7.9418 H 1 <0> 0.4001 27 H6 0.8927 7.2872 5.1242 H 1 <0> 0.0703 28 H7 -0.7351 7.6763 5.7303 H 1 <0> 0.0677 29 H8 -0.7978 5.5171 6.9479 H 1 <0> 0.0738 30 H9 0.8299 5.1280 6.3418 H 1 <0> 0.0755 31 H10 -2.8107 5.2357 5.2622 H 1 <0> 0.1689 32 H11 2.1372 4.8392 4.0677 H 1 <0> 0.1334 33 H12 -1.2966 3.4013 0.8018 H 1 <0> 0.1454 34 H13 5.0319 4.2086 2.4218 H 1 <0> 0.0971 35 H14 3.8534 5.4008 3.0204 H 1 <0> 0.0510 36 H15 3.8888 3.7605 3.7106 H 1 <0> 0.0554 37 O6 -0.0110 0.9628 0.0073 O.3 1 <0> -1.0964 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 26 1 9 5 6 1 10 5 27 1 11 5 28 1 12 6 7 1 13 6 29 1 14 6 30 1 15 7 12 1 16 7 8 2 17 8 9 1 18 8 31 1 19 9 10 1 20 9 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 13 14 ar 25 13 32 1 26 14 15 ar 27 14 21 1 28 15 16 ar 29 15 17 1 30 16 33 1 31 17 18 1 32 18 19 2 33 18 20 2 34 18 37 1 35 21 22 1 36 22 34 1 37 22 35 1 38 22 36 1 @MOLECULE ZINC40164570 53 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2923 1.4669 0.0576 C.3 1 <0> -0.1542 2 C2 -0.2718 -0.0628 0.0852 C.3 1 <0> -0.1253 3 C3 0.6055 -0.5402 1.2442 C.3 1 <0> -0.1220 4 C4 0.6260 -2.0698 1.2718 C.3 1 <0> -0.1136 5 C5 1.5033 -2.5473 2.4309 C.3 1 <0> -0.1030 6 C6 1.5235 -4.0539 2.4580 C.2 1 <0> -0.1402 7 C7 2.6828 -4.7030 2.4498 C.2 1 <0> -0.1361 8 C8 3.9454 -3.9550 2.5528 C.2 1 <0> -0.1153 9 C9 5.1060 -4.5917 2.4386 C.2 1 <0> -0.1673 10 C10 6.3994 -3.8255 2.5441 C.3 1 <0> 0.1087 11 H1 6.1839 -2.7704 2.7131 H 1 <0> 0.0869 12 C11 7.2218 -4.3716 3.7130 C.3 1 <0> -0.1090 13 C12 8.4758 -3.5149 3.8985 C.3 1 <0> -0.1209 14 C13 9.2983 -4.0611 5.0673 C.3 1 <0> -0.1184 15 C14 10.5523 -3.2044 5.2528 C.3 1 <0> -0.1190 16 C15 11.3747 -3.7505 6.4217 C.3 1 <0> -0.1205 17 C16 12.6287 -2.8938 6.6072 C.3 1 <0> -0.0936 18 C17 13.4512 -3.4400 7.7760 C.3 1 <0> -0.1839 19 C18 14.6864 -2.5962 7.9588 C.2 1 <0> 0.4872 20 O1 14.8900 -1.6460 7.2224 O.co2 1 <0> -0.7001 21 O2 15.4820 -2.8636 8.8430 O.co2 1 <0> -0.7101 22 O3 7.1401 -3.9720 1.3309 O.3 1 <0> -0.2035 23 O4 6.8457 -2.9444 0.3233 O.3 1 <0> -0.4151 24 H2 0.7225 1.8415 -0.0765 H 1 <0> 0.0541 25 H3 -0.9172 1.8070 -0.7681 H 1 <0> 0.0527 26 H4 -0.6967 1.8418 0.9978 H 1 <0> 0.0533 27 H5 -1.2865 -0.4374 0.2193 H 1 <0> 0.0599 28 H6 0.1327 -0.4377 -0.8550 H 1 <0> 0.0605 29 H7 1.6203 -0.1656 1.1101 H 1 <0> 0.0622 30 H8 0.2011 -0.1653 2.1844 H 1 <0> 0.0616 31 H9 -0.3888 -2.4444 1.4059 H 1 <0> 0.0615 32 H10 1.0304 -2.4448 0.3316 H 1 <0> 0.0623 33 H11 2.5180 -2.1727 2.2967 H 1 <0> 0.0742 34 H12 1.0988 -2.1723 3.3710 H 1 <0> 0.0715 35 H13 0.5956 -4.6060 2.4842 H 1 <0> 0.1128 36 H14 2.6982 -5.7798 2.3675 H 1 <0> 0.1139 37 H15 3.9289 -2.8884 2.7213 H 1 <0> 0.1178 38 H16 5.1225 -5.6584 2.2701 H 1 <0> 0.1156 39 H17 6.6234 -4.3418 4.6236 H 1 <0> 0.0866 40 H18 7.5127 -5.4009 3.5030 H 1 <0> 0.0741 41 H19 9.0742 -3.5448 2.9879 H 1 <0> 0.0685 42 H20 8.1849 -2.4857 4.1085 H 1 <0> 0.0622 43 H21 8.6999 -4.0312 5.9779 H 1 <0> 0.0596 44 H22 9.5892 -5.0903 4.8573 H 1 <0> 0.0602 45 H23 11.1507 -3.2342 4.3423 H 1 <0> 0.0602 46 H24 10.2614 -2.1751 5.4629 H 1 <0> 0.0598 47 H25 10.7763 -3.7207 7.3323 H 1 <0> 0.0538 48 H26 11.6656 -4.7798 6.2117 H 1 <0> 0.0539 49 H27 13.2271 -2.9237 5.6966 H 1 <0> 0.0572 50 H28 12.3378 -1.8646 6.8172 H 1 <0> 0.0571 51 H29 12.8528 -3.4101 8.6866 H 1 <0> 0.0539 52 H30 13.7421 -4.4692 7.5660 H 1 <0> 0.0540 53 H31 7.3469 -3.0435 -0.4977 H 1 <0> 0.3933 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 2 18 6 35 1 19 7 8 1 20 7 36 1 21 8 9 2 22 8 37 1 23 9 10 1 24 9 38 1 25 10 11 1 26 10 12 1 27 10 22 1 28 12 13 1 29 12 39 1 30 12 40 1 31 13 14 1 32 13 41 1 33 13 42 1 34 14 15 1 35 14 43 1 36 14 44 1 37 15 16 1 38 15 45 1 39 15 46 1 40 16 17 1 41 16 47 1 42 16 48 1 43 17 18 1 44 17 49 1 45 17 50 1 46 18 19 1 47 18 51 1 48 18 52 1 49 19 20 2 50 19 21 1 51 22 23 1 52 23 53 1 @MOLECULE ZINC02390999 35 34 0 0 0 SMALL USER_CHARGES 2-amino-5-(3-carbamoyl-1-carboxy-propyl)amino-5-oxo-pentanoic acid @ATOM 1 C1 2.5551 4.1869 0.0001 C.3 1 <0> -0.1144 2 C2 1.1197 3.6573 0.0110 C.3 1 <0> -0.1505 3 C3 1.1401 2.1505 0.0027 C.2 1 <0> 0.5121 4 O1 2.1985 1.5584 -0.0106 O.2 1 <0> -0.5333 5 N1 -0.0178 1.4608 0.0101 N.am 1 <0> -0.7000 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1000 7 H1 0.8543 -0.3591 0.5815 H 1 <0> 0.0919 8 C5 -1.2924 -0.5351 0.6212 C.3 1 <0> -0.0930 9 C6 -1.3512 -0.1392 2.0979 C.3 1 <0> -0.1403 10 C7 -2.6262 -0.6622 2.7078 C.2 1 <0> 0.5144 11 O2 -3.4105 -1.2898 2.0282 O.2 1 <0> -0.5377 12 N2 -2.8948 -0.4326 4.0084 N.am 1 <0> -0.8624 13 C8 0.1192 -0.4971 -1.4172 C.2 1 <0> 0.4601 14 O3 0.1798 0.2940 -2.3285 O.co2 1 <0> -0.6339 15 C9 2.5343 5.7167 0.0086 C.3 1 <0> -0.0147 16 H2 1.9481 6.0675 0.8579 H 1 <0> 0.1377 17 C10 3.9439 6.2376 0.1217 C.2 1 <0> 0.4601 18 O4 4.5263 6.6237 -0.8640 O.co2 1 <0> -0.6185 19 H3 3.0822 3.8258 0.8832 H 1 <0> 0.1182 20 H4 3.0652 3.8354 -0.8966 H 1 <0> 0.0928 21 H5 0.5925 4.0184 -0.8721 H 1 <0> 0.0814 22 H6 0.6095 4.0088 0.9078 H 1 <0> 0.0997 23 H7 -0.8643 1.9343 0.0167 H 1 <0> 0.3907 24 H8 -2.1475 -0.1091 0.0965 H 1 <0> 0.0686 25 H9 -1.3174 -1.6214 0.5350 H 1 <0> 0.0956 26 H10 -0.4960 -0.5652 2.6226 H 1 <0> 0.0951 27 H11 -1.3261 0.9471 2.1841 H 1 <0> 0.0893 28 H12 -2.2675 0.0694 4.5519 H 1 <0> 0.3998 29 H13 -3.7154 -0.7692 4.4009 H 1 <0> 0.3972 30 H14 1.8463 7.2106 -1.2298 H 1 <0> 0.4298 31 H15 2.4561 5.8931 -2.0411 H 1 <0> 0.4367 32 O5 0.1561 -1.8150 -1.6690 O.co2 1 <0> -0.7600 33 O6 4.5524 6.2727 1.3176 O.co2 1 <0> -0.7059 34 N3 1.9078 6.1938 -1.2369 N.4 1 <0> -0.6275 35 H16 0.9619 5.8014 -1.3108 H 1 <0> 0.4209 @BOND 1 1 2 1 2 1 15 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 23 1 12 6 7 1 13 6 8 1 14 6 13 1 15 8 9 1 16 8 24 1 17 8 25 1 18 9 10 1 19 9 26 1 20 9 27 1 21 10 11 2 22 10 12 am 23 12 28 1 24 12 29 1 25 13 14 2 26 13 32 1 27 15 16 1 28 15 17 1 29 15 34 1 30 17 18 2 31 17 33 1 32 30 34 1 33 31 34 1 34 34 35 1 @MOLECULE ZINC03830689 7 6 0 0 0 SMALL USER_CHARGES 2,2-dichloroacetic acid @ATOM 1 C1 -0.0224 1.7987 0.0119 C.3 1 <0> 0.0443 2 C2 -0.7277 2.2847 1.2518 C.2 1 <0> 0.4624 3 O1 -1.2474 1.4921 2.0011 O.co2 1 <0> -0.5931 4 Cl1 0.0021 -0.0041 0.0020 Cl 1 <0> -0.1588 5 Cl2 1.6691 2.4228 -0.0009 Cl 1 <0> -0.1539 6 H1 -0.5496 2.1598 -0.8711 H 1 <0> 0.1250 7 O2 -0.7787 3.5982 1.5237 O.co2 1 <0> -0.7259 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 2 6 2 7 1 @MOLECULE ZINC29747682 68 71 0 0 0 SMALL USER_CHARGES (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid @ATOM 1 C1 -0.1244 -0.4266 -2.5621 C.3 1 <0> -0.1536 2 C2 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.0914 3 H1 1.0196 1.4044 -2.4547 H 1 <0> 0.0673 4 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0930 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1567 6 C5 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4567 7 O1 -1.7108 2.2536 1.1502 O.co2 1 <0> -0.6423 8 O2 -0.2435 1.2473 2.4608 O.co2 1 <0> -0.7820 9 C6 -0.7016 1.7071 -3.7268 C.3 1 <0> -0.0673 10 H2 -1.7444 1.3571 -3.7333 H 1 <0> 0.0759 11 C7 -0.5910 3.2519 -3.6911 C.3 1 <0> -0.1200 12 C8 0.1423 3.6687 -4.9953 C.3 1 <0> -0.1169 13 C9 -0.1416 2.4947 -5.9386 C.3 1 <0> -0.0661 14 H3 -1.1115 2.6379 -6.4374 H 1 <0> 0.0952 15 C10 0.0389 1.2790 -4.9895 C.3 1 <0> -0.0353 16 C11 -0.4982 0.0577 -5.7094 C.3 1 <0> 0.1286 17 H4 -0.5533 -0.8185 -5.0466 H 1 <0> 0.0540 18 C12 0.3907 -0.1746 -6.9429 C.3 1 <0> -0.1507 19 C13 0.4138 1.0509 -7.8498 C.3 1 <0> -0.0506 20 H5 -0.6106 1.1874 -8.2265 H 1 <0> 0.0800 21 C14 0.8266 2.3249 -7.0942 C.3 1 <0> -0.0694 22 H6 1.8552 2.2621 -6.7094 H 1 <0> 0.0770 23 C15 0.7861 3.5159 -8.0260 C.3 1 <0> 0.1214 24 H7 1.0298 4.4428 -7.4861 H 1 <0> 0.0463 25 C16 1.7443 3.2880 -9.1970 C.3 1 <0> -0.1484 26 C17 1.3317 2.0262 -9.9573 C.3 1 <0> -0.0582 27 H8 0.3089 2.1489 -10.3430 H 1 <0> 0.0824 28 C18 1.3782 0.8220 -9.0144 C.3 1 <0> -0.0429 29 C19 0.9671 -0.4396 -9.7764 C.3 1 <0> -0.1039 30 C20 1.9285 -0.6665 -10.9447 C.3 1 <0> -0.1137 31 C21 1.8808 0.5377 -11.8874 C.3 1 <0> 0.1176 32 H9 2.5171 0.3789 -12.7705 H 1 <0> 0.0432 33 C22 2.2939 1.7981 -11.1246 C.3 1 <0> -0.1483 34 O3 0.5522 0.6981 -12.3886 O.3 1 <0> -0.5941 35 C23 2.7994 0.6514 -8.4740 C.3 1 <0> -0.1553 36 O4 -0.5447 3.6715 -8.5226 O.3 1 <0> -0.5848 37 O5 -1.8475 0.2893 -6.1192 O.3 1 <0> -0.5878 38 C24 1.5237 1.0830 -4.6769 C.3 1 <0> -0.1584 39 H10 0.3905 -0.7813 -3.4671 H 1 <0> 0.0536 40 H11 -1.1806 -0.7318 -2.5977 H 1 <0> 0.0509 41 H12 0.3538 -0.8636 -1.6731 H 1 <0> 0.0562 42 H13 -0.7675 2.6926 -1.2255 H 1 <0> 0.0609 43 H14 -1.7847 1.2121 -1.2237 H 1 <0> 0.0567 44 H15 0.0022 -0.0141 0.0019 H 1 <0> 0.0624 45 H16 1.0193 1.4665 0.0002 H 1 <0> 0.0585 46 H17 -1.5988 3.6907 -3.6481 H 1 <0> 0.0601 47 H18 -0.0195 3.5582 -2.8025 H 1 <0> 0.0676 48 H19 -0.2748 4.6178 -5.3632 H 1 <0> 0.0561 49 H20 1.2152 3.7955 -4.7882 H 1 <0> 0.0583 50 H21 1.4197 -0.3884 -6.6183 H 1 <0> 0.0731 51 H22 0.0032 -1.0280 -7.5187 H 1 <0> 0.0607 52 H23 1.7065 4.1531 -9.8754 H 1 <0> 0.0576 53 H24 2.7685 3.1665 -8.8145 H 1 <0> 0.0685 54 H25 1.0031 -1.3053 -9.0987 H 1 <0> 0.0613 55 H26 -0.0559 -0.3181 -10.1620 H 1 <0> 0.0697 56 H27 2.9514 -0.7895 -10.5592 H 1 <0> 0.0757 57 H28 1.6318 -1.5728 -11.4930 H 1 <0> 0.0633 58 H29 2.2604 2.6641 -11.8020 H 1 <0> 0.0583 59 H30 3.3163 1.6742 -10.7382 H 1 <0> 0.0700 60 H31 0.3226 1.5173 -13.0859 H 1 <0> 0.3995 61 H32 3.4929 0.4868 -9.3118 H 1 <0> 0.0548 62 H33 2.8322 -0.2137 -7.7954 H 1 <0> 0.0564 63 H34 3.0947 1.5585 -7.9263 H 1 <0> 0.0586 64 H35 -0.7793 4.4888 -9.2205 H 1 <0> 0.3921 65 H36 -2.4004 -0.4935 -6.6592 H 1 <0> 0.3941 66 H37 2.0531 0.7744 -5.5904 H 1 <0> 0.0584 67 H38 1.6368 0.3054 -3.9072 H 1 <0> 0.0702 68 H39 1.9487 2.0283 -4.3084 H 1 <0> 0.0616 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 42 1 10 4 43 1 11 5 6 1 12 5 44 1 13 5 45 1 14 6 7 2 15 6 8 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 46 1 21 11 47 1 22 12 13 1 23 12 48 1 24 12 49 1 25 13 14 1 26 13 21 1 27 13 15 1 28 15 16 1 29 15 38 1 30 16 17 1 31 16 18 1 32 16 37 1 33 18 19 1 34 18 50 1 35 18 51 1 36 19 20 1 37 19 28 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 25 1 43 23 36 1 44 25 26 1 45 25 52 1 46 25 53 1 47 26 27 1 48 26 33 1 49 26 28 1 50 28 29 1 51 28 35 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 30 56 1 57 30 57 1 58 31 32 1 59 31 33 1 60 31 34 1 61 33 58 1 62 33 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 @MOLECULE ZINC01531148 17 16 0 0 0 SMALL USER_CHARGES hex-2-enal @ATOM 1 C1 -2.7020 3.7776 1.2171 C.3 1 <0> -0.1553 2 C2 -1.3668 3.0307 1.2067 C.3 1 <0> -0.1215 3 C3 -1.3312 2.0661 0.0196 C.3 1 <0> -0.1077 4 C4 -0.0160 1.3304 0.0094 C.2 1 <0> -0.0635 5 C5 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2592 6 C6 1.2785 -0.7180 -0.0140 C.2 1 <0> 0.3657 7 O1 1.2949 -1.9312 -0.0207 O.2 1 <0> -0.4648 8 H1 -2.8115 4.3391 0.2892 H 1 <0> 0.0559 9 H2 -3.5185 3.0610 1.3066 H 1 <0> 0.0554 10 H3 -2.7274 4.4648 2.0627 H 1 <0> 0.0574 11 H4 -1.2573 2.4692 2.1345 H 1 <0> 0.0648 12 H5 -0.5503 3.7473 1.1171 H 1 <0> 0.0661 13 H6 -1.4407 2.6275 -0.9082 H 1 <0> 0.0847 14 H7 -2.1477 1.3495 0.1091 H 1 <0> 0.0742 15 H8 0.9118 1.8831 0.0035 H 1 <0> 0.1233 16 H9 -0.9258 -0.5567 0.0079 H 1 <0> 0.1278 17 H10 2.2063 -0.1654 -0.0199 H 1 <0> 0.0968 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 2 12 4 15 1 13 5 6 1 14 5 16 1 15 6 7 2 16 6 17 1 @MOLECULE ZINC56874675 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2518 1.7010 -1.0469 C.3 1 <0> -0.1445 2 C2 1.0603 0.2294 -0.7850 C.2 1 <0> -0.0334 3 C3 1.2498 -0.2603 0.4419 C.2 1 <0> -0.2612 4 C4 1.6434 0.6314 1.5324 C.2 1 <0> 0.3622 5 O1 1.8157 0.1862 2.6479 O.2 1 <0> -0.4636 6 C5 0.6548 -0.6894 -1.9086 C.3 1 <0> -0.0918 7 C6 -0.8675 -0.6680 -2.0607 C.3 1 <0> -0.1022 8 C7 -1.2730 -1.5867 -3.1844 C.2 1 <0> -0.0757 9 C8 -2.0374 -1.1288 -4.1779 C.2 1 <0> -0.2213 10 C9 -2.6086 0.2641 -4.1086 C.3 1 <0> -0.1147 11 C10 -2.3208 -1.9787 -5.3340 C.2 1 <0> 0.3704 12 O2 -3.0157 -1.5624 -6.2372 O.2 1 <0> -0.4580 13 H1 2.2877 1.8879 -1.3299 H 1 <0> 0.0846 14 H2 0.5919 2.0151 -1.8556 H 1 <0> 0.0763 15 H3 1.0144 2.2645 -0.1446 H 1 <0> 0.0756 16 H4 1.1126 -1.3150 0.6296 H 1 <0> 0.1299 17 H5 1.7807 1.6860 1.3448 H 1 <0> 0.0976 18 H6 1.1174 -0.3543 -2.8369 H 1 <0> 0.0834 19 H7 0.9833 -1.7043 -1.6847 H 1 <0> 0.0815 20 H8 -1.3301 -1.0031 -1.1324 H 1 <0> 0.0860 21 H9 -1.1960 0.3469 -2.2847 H 1 <0> 0.0841 22 H10 -0.9451 -2.6157 -3.1856 H 1 <0> 0.1253 23 H11 -1.8753 0.9766 -4.4863 H 1 <0> 0.0690 24 H12 -3.5124 0.3167 -4.7155 H 1 <0> 0.0715 25 H13 -2.8511 0.5062 -3.0739 H 1 <0> 0.0688 26 H14 -1.9114 -2.9769 -5.3836 H 1 <0> 0.1003 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 6 1 7 3 4 1 8 3 16 1 9 4 5 2 10 4 17 1 11 6 7 1 12 6 18 1 13 6 19 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 9 2 18 8 22 1 19 9 10 1 20 9 11 1 21 10 23 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 26 1 @MOLECULE ZINC02530965 14 14 0 0 0 SMALL USER_CHARGES 2,5-dichlorobenzaldehyde @ATOM 1 C1 1.2072 -0.6830 -0.0131 C.ar 1 <0> -0.0660 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1124 3 C3 -0.0166 1.3764 0.0096 C.ar 1 <0> 0.0132 4 C4 1.1886 2.0889 0.0019 C.ar 1 <0> -0.1732 5 C5 2.4026 1.3946 -0.0134 C.ar 1 <0> -0.0493 6 C6 2.4040 0.0148 -0.0208 C.ar 1 <0> -0.0496 7 Cl1 3.9096 -0.8491 -0.0393 Cl 1 <0> -0.0511 8 C7 1.1780 3.5596 0.0094 C.2 1 <0> 0.3738 9 O1 0.1236 4.1583 0.0223 O.2 1 <0> -0.4293 10 Cl2 -1.5303 2.2263 0.0214 Cl 1 <0> -0.0242 11 H1 1.2152 -1.7629 -0.0194 H 1 <0> 0.1489 12 H2 -0.9266 -0.5553 0.0076 H 1 <0> 0.1500 13 H3 3.3365 1.9370 -0.0198 H 1 <0> 0.1532 14 H4 2.1094 4.1063 0.0035 H 1 <0> 0.1159 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 13 1 12 6 7 1 13 8 9 2 14 8 14 1 @MOLECULE ZINC00034162 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-hydroxy-3-phenyl-propanoic acid @ATOM 1 C1 3.3120 0.5306 -3.6772 C.ar 1 <0> -0.1092 2 C2 3.4733 -0.2625 -2.5566 C.ar 1 <0> -0.1042 3 C3 2.8616 0.0883 -1.3676 C.ar 1 <0> -0.0967 4 C4 2.0895 1.2328 -1.2990 C.ar 1 <0> -0.1469 5 C5 1.9243 2.0234 -2.4209 C.ar 1 <0> -0.1476 6 C6 2.5395 1.6749 -3.6087 C.ar 1 <0> -0.1054 7 C7 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1502 8 H1 1.9756 1.1836 0.8314 H 1 <0> 0.1489 9 C8 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0488 10 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1484 11 C9 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4676 12 O1 -1.4653 2.5192 1.1857 O.co2 1 <0> -0.6085 13 O2 1.4062 3.0388 0.1224 O.3 1 <0> -0.5223 14 H3 3.7899 0.2565 -4.6061 H 1 <0> 0.1306 15 H4 4.0769 -1.1565 -2.6101 H 1 <0> 0.1327 16 H5 2.9873 -0.5315 -0.4922 H 1 <0> 0.1351 17 H6 1.3174 2.9153 -2.3685 H 1 <0> 0.1206 18 H7 2.4138 2.2947 -4.4842 H 1 <0> 0.1315 19 H8 -1.6533 1.1846 -1.2317 H 1 <0> 0.4378 20 H9 -0.7506 2.5809 -1.1997 H 1 <0> 0.4290 21 H10 0.9300 3.4906 -0.5877 H 1 <0> 0.3633 22 O3 -0.5162 0.9522 2.4214 O.co2 1 <0> -0.6980 23 N1 -0.7082 1.5631 -1.2002 N.4 1 <0> -0.6282 24 H11 -0.1938 1.2497 -2.0317 H 1 <0> 0.4201 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 1 14 7 9 1 15 7 13 1 16 9 10 1 17 9 11 1 18 9 23 1 19 11 12 2 20 11 22 1 21 13 21 1 22 19 23 1 23 20 23 1 24 23 24 1 @MOLECULE ZINC04342579 19 19 0 0 0 SMALL USER_CHARGES 3-aminopiperidin-2-one @ATOM 1 C1 -1.4014 -2.0386 -0.2618 C.3 1 <0> -0.1364 2 C2 -1.4345 -0.5322 0.0237 C.3 1 <0> -0.1487 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0210 4 H1 0.5321 -0.3638 0.8839 H 1 <0> 0.1713 5 C4 0.7053 -0.4866 -1.2341 C.2 1 <0> 0.5030 6 O1 1.7189 0.0839 -1.5775 O.2 1 <0> -0.5314 7 N1 0.2745 -1.5086 -1.9746 N.am 1 <0> -0.6911 8 C5 -0.9498 -2.2529 -1.7070 C.3 1 <0> 0.0903 9 H2 -2.3977 -2.4588 -0.1239 H 1 <0> 0.1131 10 H3 -0.7000 -2.5243 0.4164 H 1 <0> 0.0886 11 H4 -1.8762 -0.3541 1.0041 H 1 <0> 0.1094 12 H5 -2.0230 -0.0265 -0.7418 H 1 <0> 0.0976 13 H6 0.8097 -1.7735 -2.7390 H 1 <0> 0.4218 14 H7 -1.7335 -1.9125 -2.3837 H 1 <0> 0.0862 15 H8 -0.7697 -3.3148 -1.8744 H 1 <0> 0.1002 16 H9 0.9191 1.8392 0.0032 H 1 <0> 0.4489 17 H10 -0.5563 1.8234 -0.7642 H 1 <0> 0.4387 18 N2 -0.0294 1.4689 0.0323 N.4 1 <0> -0.6309 19 H11 -0.4837 1.7790 0.8993 H 1 <0> 0.4486 @BOND 1 1 8 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 18 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 13 1 15 8 14 1 16 8 15 1 17 16 18 1 18 17 18 1 19 18 19 1 @MOLECULE ZINC02138728 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3952 0.0097 C.ar 1 <0> -0.0903 2 C2 1.1671 2.0997 0.0022 C.ar 1 <0> -0.1310 3 C3 2.3804 1.4252 -0.0130 C.ar 1 <0> 0.0901 4 C4 2.4077 0.0306 -0.0212 C.ar 1 <0> 0.0771 5 C5 1.2264 -0.6835 -0.0138 C.ar 1 <0> -0.1046 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0638 7 C7 -1.2592 -0.7582 0.0105 C.2 1 <0> -0.0161 8 C8 -2.4393 -0.1007 0.0257 C.2 1 <0> -0.1793 9 C9 -3.6561 -0.8283 0.0339 C.2 1 <0> 0.4934 10 O1 -3.6375 -2.0447 0.0272 O.2 1 <0> -0.4875 11 O2 -4.8347 -0.1717 0.0492 O.3 1 <0> -0.3478 12 C10 -6.0211 -0.9682 0.0567 C.3 1 <0> 0.1077 13 H1 -5.8318 -1.9068 -0.4641 H 1 <0> 0.1093 14 C11 -7.1480 -0.2115 -0.6494 C.3 1 <0> -0.0801 15 C12 -8.4182 -1.0643 -0.6413 C.3 1 <0> 0.0755 16 C13 -8.8273 -1.3563 0.8037 C.3 1 <0> -0.1664 17 C14 -7.7004 -2.1130 1.5098 C.3 1 <0> 0.0850 18 H2 -7.9919 -2.3211 2.5393 H 1 <0> 0.0510 19 C15 -6.4302 -1.2602 1.5017 C.3 1 <0> 0.1004 20 H3 -6.6195 -0.3216 2.0225 H 1 <0> 0.0706 21 O3 -5.3778 -1.9670 2.1612 O.3 1 <0> -0.5459 22 O4 -7.4523 -3.3436 0.8270 O.3 1 <0> -0.5344 23 C16 -9.5281 -0.3189 -1.3368 C.2 1 <0> 0.4782 24 O5 -10.0575 -0.7972 -2.3254 O.co2 1 <0> -0.6827 25 O6 -9.8966 0.7624 -0.9107 O.co2 1 <0> -0.6907 26 O7 -8.1700 -2.2949 -1.3241 O.3 1 <0> -0.5387 27 O8 3.5987 -0.6259 -0.0370 O.3 1 <0> -0.4865 28 O9 3.5442 2.1252 -0.0204 O.3 1 <0> -0.4874 29 H4 -0.9592 1.9225 0.0260 H 1 <0> 0.1403 30 H5 1.1513 3.1796 0.0078 H 1 <0> 0.1386 31 H6 1.2463 -1.7633 -0.0201 H 1 <0> 0.1408 32 H7 -1.2427 -1.8381 0.0045 H 1 <0> 0.1420 33 H8 -2.4557 0.9791 0.0317 H 1 <0> 0.1391 34 H9 -7.3372 0.7272 -0.1286 H 1 <0> 0.0865 35 H10 -6.8565 -0.0034 -1.6789 H 1 <0> 0.0772 36 H11 -9.0166 -0.4177 1.3245 H 1 <0> 0.0846 37 H12 -9.7322 -1.9639 0.8095 H 1 <0> 0.0670 38 H13 -5.5686 -2.1859 3.0835 H 1 <0> 0.3685 39 H14 -8.2161 -3.9356 0.7933 H 1 <0> 0.3679 40 H15 -8.9339 -2.8869 -1.3579 H 1 <0> 0.3666 41 H16 3.9520 -0.8208 0.8417 H 1 <0> 0.3875 42 H17 3.8897 2.3232 0.8608 H 1 <0> 0.3884 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 31 1 12 6 7 1 13 7 8 2 14 7 32 1 15 8 9 1 16 8 33 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 19 1 22 12 14 1 23 14 15 1 24 14 34 1 25 14 35 1 26 15 16 1 27 15 23 1 28 15 26 1 29 16 17 1 30 16 36 1 31 16 37 1 32 17 18 1 33 17 19 1 34 17 22 1 35 19 20 1 36 19 21 1 37 21 38 1 38 22 39 1 39 23 24 2 40 23 25 1 41 26 40 1 42 27 41 1 43 28 42 1 @MOLECULE ZINC04342580 19 19 0 0 0 SMALL USER_CHARGES 3-aminopiperidin-2-one @ATOM 1 C1 2.2156 1.3081 1.0840 C.3 1 <0> -0.1367 2 C2 1.4138 2.0379 -0.0005 C.3 1 <0> -0.1489 3 C3 -0.0183 1.4975 0.0103 C.3 1 <0> 0.0220 4 H1 -0.5307 1.8478 0.9063 H 1 <0> 0.1737 5 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4998 6 O1 -1.0116 -0.5901 -0.3142 O.2 1 <0> -0.5315 7 N1 1.0752 -0.7275 0.3234 N.am 1 <0> -0.6909 8 C5 2.3695 -0.1576 0.6759 C.3 1 <0> 0.0903 9 H2 1.6858 1.3694 2.0345 H 1 <0> 0.0886 10 H3 3.2000 1.7660 1.1812 H 1 <0> 0.1131 11 H4 1.8668 1.8573 -0.9753 H 1 <0> 0.0973 12 H5 1.4039 3.1078 0.2076 H 1 <0> 0.1097 13 H6 0.9891 -1.6937 0.3221 H 1 <0> 0.4216 14 H7 2.7966 -0.7198 1.5063 H 1 <0> 0.1006 15 H8 3.0372 -0.2210 -0.1833 H 1 <0> 0.0862 16 H9 -1.6827 1.6454 -1.1923 H 1 <0> 0.4492 17 H10 -0.7043 2.9897 -1.2312 H 1 <0> 0.4464 18 N2 -0.7177 1.9717 -1.1969 N.4 1 <0> -0.6311 19 H11 -0.2431 1.6022 -2.0290 H 1 <0> 0.4406 @BOND 1 1 8 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 18 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 13 1 15 8 14 1 16 8 15 1 17 16 18 1 18 17 18 1 19 18 19 1 @MOLECULE ZINC01888739 24 24 0 0 0 SMALL USER_CHARGES 1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1352 2 C2 -0.0190 1.5473 0.0105 C.3 1 <0> -0.1080 3 C3 1.4802 1.9134 -0.0018 C.3 1 <0> 0.0883 4 H1 1.8194 2.1211 1.0130 H 1 <0> 0.0848 5 N1 2.2074 0.7570 -0.5453 N.am 1 <0> -0.5713 6 C4 1.2331 -0.2935 -0.8926 C.3 1 <0> 0.0883 7 C5 3.5434 0.6718 -0.7011 C.2 1 <0> 0.5061 8 O1 4.2520 1.6023 -0.3800 O.2 1 <0> -0.5210 9 C6 4.1569 -0.5797 -1.2743 C.3 1 <0> -0.0181 10 C7 1.7062 3.1188 -0.8776 C.2 1 <0> 0.4625 11 O2 2.4147 3.0328 -1.8525 O.co2 1 <0> -0.6283 12 H2 0.1485 -0.3984 1.0076 H 1 <0> 0.0775 13 H3 -0.9081 -0.4047 -0.4443 H 1 <0> 0.0886 14 H4 -0.5170 1.9312 -0.8798 H 1 <0> 0.0810 15 H5 -0.4999 1.9215 0.9143 H 1 <0> 0.0881 16 H6 1.6417 -1.2789 -0.6685 H 1 <0> 0.0743 17 H7 0.9606 -0.2272 -1.9459 H 1 <0> 0.0786 18 H8 3.9113 -1.4294 -0.6372 H 1 <0> 0.1555 19 H9 3.7635 -0.7511 -2.2763 H 1 <0> 0.1555 20 H10 5.9977 -0.1995 -0.4345 H 1 <0> 0.4414 21 H11 6.0511 -1.2501 -1.7226 H 1 <0> 0.4394 22 N2 5.6176 -0.4038 -1.3572 N.4 1 <0> -0.6276 23 H12 5.8280 0.3792 -1.9872 H 1 <0> 0.4484 24 O3 1.1204 4.2879 -0.5746 O.co2 1 <0> -0.7490 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 5 1 10 3 10 1 11 5 6 1 12 5 7 am 13 6 16 1 14 6 17 1 15 7 8 2 16 7 9 1 17 9 18 1 18 9 19 1 19 9 22 1 20 10 11 2 21 10 24 1 22 20 22 1 23 21 22 1 24 22 23 1 @MOLECULE ZINC00901256 21 20 0 0 0 SMALL USER_CHARGES 3,5-dihydroxy-3-methyl-pentanoic acid @ATOM 1 C1 1.4013 3.0960 -0.0833 C.3 1 <0> -0.1394 2 C2 1.4019 1.5665 -0.1254 C.3 1 <0> 0.1540 3 C3 2.1433 1.0230 1.0976 C.3 1 <0> -0.1533 4 C4 1.4421 1.4979 2.3719 C.3 1 <0> 0.0823 5 O1 2.1346 0.9903 3.5141 O.3 1 <0> -0.5772 6 C5 2.1032 1.0917 -1.3996 C.3 1 <0> -0.1871 7 C6 2.1089 -0.4148 -1.4382 C.2 1 <0> 0.4651 8 O2 1.5144 -1.0430 -0.5945 O.co2 1 <0> -0.6376 9 O3 0.0550 1.0892 -0.1168 O.3 1 <0> -0.5776 10 H1 0.8073 3.4359 0.7651 H 1 <0> 0.0571 11 H2 2.4244 3.4570 0.0215 H 1 <0> 0.0633 12 H3 0.9716 3.4846 -1.0066 H 1 <0> 0.0574 13 H4 2.1438 -0.0666 1.0677 H 1 <0> 0.1050 14 H5 3.1707 1.3871 1.0911 H 1 <0> 0.0612 15 H6 1.4416 2.5875 2.4018 H 1 <0> 0.0377 16 H7 0.4147 1.1338 2.3784 H 1 <0> 0.0495 17 H8 1.7443 1.2523 4.3592 H 1 <0> 0.3696 18 H9 1.5726 1.4754 -2.2709 H 1 <0> 0.0737 19 H10 3.1293 1.4592 -1.4081 H 1 <0> 0.0718 20 H11 -0.0209 0.1255 -0.1421 H 1 <0> 0.3920 21 O4 2.7744 -1.0588 -2.4098 O.co2 1 <0> -0.7674 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 6 1 7 2 9 1 8 3 4 1 9 3 13 1 10 3 14 1 11 4 5 1 12 4 15 1 13 4 16 1 14 5 17 1 15 6 7 1 16 6 18 1 17 6 19 1 18 7 8 2 19 7 21 1 20 9 20 1 @MOLECULE ZINC04096445 56 59 0 0 0 SMALL USER_CHARGES 17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.6405 3.8727 -2.9695 C.3 1 <0> -0.1953 2 C2 -1.2345 4.1041 -1.5126 C.3 1 <0> 0.0811 3 H1 -1.7629 4.9738 -1.1220 H 1 <0> 0.0601 4 C3 -1.5955 2.8719 -0.6807 C.3 1 <0> 0.1485 5 C4 -0.8259 1.6310 -1.1977 C.3 1 <0> -0.1440 6 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1110 7 C6 -0.7923 1.6110 1.2187 C.3 1 <0> -0.0796 8 H2 -1.7022 1.0291 1.3658 H 1 <0> 0.0755 9 C7 -1.1413 3.0554 0.7636 C.3 1 <0> -0.0450 10 C8 -2.1731 3.5981 1.7336 C.3 1 <0> -0.0930 11 C9 -1.4970 3.6914 3.1108 C.3 1 <0> -0.1244 12 C10 -0.9549 2.3397 3.5645 C.3 1 <0> -0.0618 13 H3 -1.7875 1.6563 3.7314 H 1 <0> 0.0702 14 C11 -0.0176 1.7222 2.5129 C.3 1 <0> -0.0790 15 H4 0.8512 2.3654 2.3735 H 1 <0> 0.0887 16 C12 0.4370 0.3363 2.9713 C.3 1 <0> -0.1120 17 C13 1.2526 0.4550 4.2639 C.3 1 <0> -0.0969 18 C14 0.4002 1.1941 5.2818 C.2 1 <0> -0.0191 19 C15 0.1779 0.6264 6.4642 C.2 1 <0> -0.2433 20 C16 -0.7129 1.2952 7.4228 C.2 1 <0> 0.3876 21 O1 -0.6332 1.0994 8.6175 O.2 1 <0> -0.4578 22 C17 -1.7382 2.2441 6.8314 C.3 1 <0> -0.1581 23 C18 -0.9936 3.2209 5.9220 C.3 1 <0> -0.1106 24 C19 -0.1758 2.5130 4.8695 C.3 1 <0> -0.0309 25 C20 1.0066 3.4313 4.5543 C.3 1 <0> -0.1556 26 C21 0.1164 3.9256 0.8047 C.3 1 <0> -0.1341 27 O2 -3.0042 2.6370 -0.7307 O.3 1 <0> -0.5457 28 O3 0.1745 4.3311 -1.4411 O.3 1 <0> -0.5458 29 H5 -1.3833 4.7506 -3.5622 H 1 <0> 0.0625 30 H6 -1.1121 3.0031 -3.3602 H 1 <0> 0.0676 31 H7 -2.7153 3.6996 -3.0241 H 1 <0> 0.0652 32 H8 -0.1515 1.9184 -2.0044 H 1 <0> 0.0756 33 H9 -1.5273 0.8741 -1.5487 H 1 <0> 0.0671 34 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0631 35 H11 1.0020 1.4839 0.0005 H 1 <0> 0.0709 36 H12 -2.5001 4.5871 1.4128 H 1 <0> 0.0596 37 H13 -3.0273 2.9228 1.7831 H 1 <0> 0.0688 38 H14 -0.6743 4.4042 3.0555 H 1 <0> 0.0740 39 H15 -2.2246 4.0460 3.8408 H 1 <0> 0.0653 40 H16 1.0530 -0.1177 2.1951 H 1 <0> 0.0711 41 H17 -0.4375 -0.2890 3.1513 H 1 <0> 0.0646 42 H18 2.1683 1.0146 4.0729 H 1 <0> 0.0828 43 H19 1.4974 -0.5387 4.6389 H 1 <0> 0.0770 44 H20 0.6457 -0.3138 6.7162 H 1 <0> 0.1351 45 H21 -2.4131 1.7224 6.3095 H 1 <0> 0.0891 46 H22 -2.2396 2.7911 7.6298 H 1 <0> 0.0903 47 H23 -0.3303 3.8352 6.5309 H 1 <0> 0.0716 48 H24 -1.7191 3.8684 5.4295 H 1 <0> 0.0891 49 H25 0.6356 4.3904 4.1931 H 1 <0> 0.0682 50 H26 1.5967 3.5868 5.4575 H 1 <0> 0.0556 51 H27 1.6300 2.9709 3.7879 H 1 <0> 0.0669 52 H28 -0.1087 4.9092 0.3925 H 1 <0> 0.0633 53 H29 0.4512 4.0319 1.8365 H 1 <0> 0.0534 54 H30 0.9029 3.4556 0.2142 H 1 <0> 0.0723 55 H31 -3.3443 2.4728 -1.6209 H 1 <0> 0.3727 56 H32 0.4754 5.0986 -1.9465 H 1 <0> 0.3684 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 4 1 7 2 28 1 8 4 9 1 9 4 5 1 10 4 27 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 34 1 16 6 35 1 17 7 8 1 18 7 14 1 19 7 9 1 20 9 10 1 21 9 26 1 22 10 11 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 24 1 30 12 14 1 31 14 15 1 32 14 16 1 33 16 17 1 34 16 40 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 24 1 40 18 19 2 41 19 20 1 42 19 44 1 43 20 21 2 44 20 22 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 25 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 @MOLECULE ZINC13548492 34 34 0 0 0 SMALL USER_CHARGES (Z)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one @ATOM 1 C1 0.1511 2.2075 -2.5682 C.3 1 <0> -0.1262 2 C2 -0.4979 1.7747 -1.2788 C.2 1 <0> -0.0835 3 C3 -1.8101 1.8913 -1.1714 C.2 1 <0> -0.1004 4 C4 -2.5826 1.5082 0.0573 C.3 1 <0> -0.0097 5 C5 -1.7345 0.6011 0.9510 C.3 1 <0> -0.1071 6 C6 -0.3649 1.2556 1.1460 C.3 1 <0> -0.1210 7 C7 0.3825 1.2360 -0.1889 C.3 1 <0> -0.0774 8 C8 -2.9626 2.7717 0.8319 C.3 1 <0> -0.1413 9 C9 -3.8561 0.7671 -0.3548 C.3 1 <0> -0.1393 10 C10 -2.5505 2.4235 -2.3130 C.2 1 <0> 0.0059 11 C11 -2.5644 1.7454 -3.4888 C.2 1 <0> -0.2585 12 C12 -2.0171 0.4502 -3.5610 C.2 1 <0> 0.3710 13 O1 -1.6285 -0.1020 -2.5513 O.2 1 <0> -0.4458 14 C13 -1.9136 -0.2510 -4.8909 C.3 1 <0> -0.1943 15 H1 1.2337 2.1186 -2.4777 H 1 <0> 0.0595 16 H2 -0.1988 1.5725 -3.3821 H 1 <0> 0.0629 17 H3 -0.1121 3.2443 -2.7773 H 1 <0> 0.0631 18 H4 -2.2235 0.4786 1.9175 H 1 <0> 0.0632 19 H5 -1.6142 -0.3724 0.4756 H 1 <0> 0.0689 20 H6 0.2018 0.6972 1.8912 H 1 <0> 0.0642 21 H7 -0.4954 2.2857 1.4775 H 1 <0> 0.0654 22 H8 0.6681 0.2116 -0.4282 H 1 <0> 0.0767 23 H9 1.2784 1.8519 -0.1105 H 1 <0> 0.0683 24 H10 -3.6499 3.3711 0.2349 H 1 <0> 0.0530 25 H11 -3.4440 2.4924 1.7691 H 1 <0> 0.0578 26 H12 -2.0644 3.3519 1.0437 H 1 <0> 0.0574 27 H13 -3.5943 -0.0814 -0.9869 H 1 <0> 0.0603 28 H14 -4.3735 0.4107 0.5359 H 1 <0> 0.0550 29 H15 -4.5079 1.4441 -0.9071 H 1 <0> 0.0507 30 H16 -3.0867 3.3565 -2.2214 H 1 <0> 0.1272 31 H17 -2.9952 2.1994 -4.3690 H 1 <0> 0.1312 32 H18 -2.2765 0.3421 -5.6096 H 1 <0> 0.0688 33 H19 -0.8686 -0.4790 -5.1010 H 1 <0> 0.0869 34 H20 -2.4881 -1.1767 -4.8592 H 1 <0> 0.0872 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 20 1 17 6 21 1 18 7 22 1 19 7 23 1 20 8 24 1 21 8 25 1 22 8 26 1 23 9 27 1 24 9 28 1 25 9 29 1 26 10 11 2 27 10 30 1 28 11 12 1 29 11 31 1 30 12 13 2 31 12 14 1 32 14 32 1 33 14 33 1 34 14 34 1 @MOLECULE ZINC00967771 17 16 0 0 0 SMALL USER_CHARGES tetramethylammonium @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0460 2 N1 -0.7003 1.5596 1.2166 N.4 1 <0> -0.2745 3 C2 0.0102 1.0729 2.4067 C.3 1 <0> -0.0460 4 C3 -0.7202 3.0284 1.2247 C.3 1 <0> -0.0460 5 C4 -2.0784 1.0511 1.2271 C.3 1 <0> -0.0460 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1216 7 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1215 8 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.1216 9 H4 1.0328 1.4502 2.3990 H 1 <0> 0.1215 10 H5 -0.5000 1.4245 3.3035 H 1 <0> 0.1215 11 H6 0.0250 -0.0169 2.4007 H 1 <0> 0.1215 12 H7 -1.2474 3.3895 0.3416 H 1 <0> 0.1216 13 H8 -1.2304 3.3799 2.1215 H 1 <0> 0.1215 14 H9 0.3024 3.4057 1.2170 H 1 <0> 0.1216 15 H10 -2.0637 -0.0388 1.2211 H 1 <0> 0.1216 16 H11 -2.5886 1.4026 2.1238 H 1 <0> 0.1215 17 H12 -2.6056 1.4122 0.3440 H 1 <0> 0.1215 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE ZINC18258326 44 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1592 1.6159 0.0668 C.ar 1 <0> -0.0923 2 C2 1.0270 2.3261 0.0595 C.ar 1 <0> -0.0986 3 C3 2.2360 1.6572 0.1580 C.ar 1 <0> 0.0354 4 C4 2.2529 0.2685 0.2644 C.ar 1 <0> 0.0355 5 C5 1.0605 -0.4365 0.2708 C.ar 1 <0> -0.0902 6 C6 -0.1425 0.2377 0.1724 C.ar 1 <0> -0.0910 7 C7 -1.4383 -0.5316 0.1800 C.3 1 <0> 0.1499 8 H1 -1.3119 -1.4800 0.7022 H 1 <0> 0.1065 9 C8 -1.9117 -0.7683 -1.2223 C.3 1 <0> -0.1747 10 H2 -2.6385 -1.5804 -1.2404 H 1 <0> 0.1073 11 C9 -1.0873 -0.7840 -2.4812 C.3 1 <0> 0.0714 12 O1 -2.0630 -0.4019 -3.5005 O.3 1 <0> -0.3677 13 C10 -3.1202 0.3791 -2.8721 C.3 1 <0> 0.1498 14 H3 -3.2507 1.3278 -3.3927 H 1 <0> 0.1093 15 C11 -2.6391 0.6192 -1.4729 C.3 1 <0> -0.1759 16 H4 -1.9122 1.4312 -1.4548 H 1 <0> 0.1101 17 C12 -3.4642 0.6424 -0.2147 C.3 1 <0> 0.0703 18 O2 -2.4908 0.2558 0.8084 O.3 1 <0> -0.3663 19 C13 -4.4122 -0.3967 -2.8674 C.ar 1 <0> -0.0916 20 C14 -5.6197 0.2743 -2.9181 C.ar 1 <0> -0.0979 21 C15 -6.8076 -0.4330 -2.9141 C.ar 1 <0> -0.0972 22 C16 -6.7902 -1.8171 -2.8597 C.ar 1 <0> 0.0346 23 C17 -5.5735 -2.4932 -2.8090 C.ar 1 <0> 0.0332 24 C18 -4.3871 -1.7781 -2.8182 C.ar 1 <0> -0.0835 25 O3 -5.8215 -3.8346 -2.7610 O.3 1 <0> -0.3077 26 C19 -7.2022 -3.9566 -2.3709 C.3 1 <0> 0.2128 27 O4 -7.8003 -2.7350 -2.8435 O.3 1 <0> -0.3078 28 O5 3.5506 -0.1469 0.3465 O.3 1 <0> -0.3074 29 C20 4.3399 0.9630 -0.1208 C.3 1 <0> 0.2129 30 O6 3.5231 2.1116 0.1737 O.3 1 <0> -0.3079 31 H5 -1.1011 2.1393 -0.0056 H 1 <0> 0.1404 32 H6 1.0109 3.4028 -0.0235 H 1 <0> 0.1380 33 H7 1.0706 -1.5133 0.3532 H 1 <0> 0.1377 34 H8 -0.2800 -0.0538 -2.4247 H 1 <0> 0.0754 35 H9 -0.6953 -1.7824 -2.6751 H 1 <0> 0.0962 36 H10 -3.8505 1.6435 -0.0232 H 1 <0> 0.0980 37 H11 -4.2757 -0.0831 -0.2702 H 1 <0> 0.0748 38 H12 -5.6352 1.3533 -2.9606 H 1 <0> 0.1413 39 H13 -7.7496 0.0938 -2.9531 H 1 <0> 0.1393 40 H14 -3.4421 -2.2999 -2.7832 H 1 <0> 0.1372 41 H15 -7.6616 -4.8195 -2.8530 H 1 <0> 0.1337 42 H16 -7.2887 -4.0310 -1.2869 H 1 <0> 0.0863 43 H17 5.2846 1.0159 0.4203 H 1 <0> 0.1338 44 H18 4.5158 0.8830 -1.1936 H 1 <0> 0.0866 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 30 1 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 33 1 12 6 7 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 1 17 9 15 1 18 9 11 1 19 11 12 1 20 11 34 1 21 11 35 1 22 12 13 1 23 13 14 1 24 13 15 1 25 13 19 1 26 15 16 1 27 15 17 1 28 17 18 1 29 17 36 1 30 17 37 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 39 1 37 22 27 1 38 22 23 ar 39 23 24 ar 40 23 25 1 41 24 40 1 42 25 26 1 43 26 27 1 44 26 41 1 45 26 42 1 46 28 29 1 47 29 30 1 48 29 43 1 49 29 44 1 @MOLECULE ZINC02547723 17 16 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-2-methyl-butanoic acid @ATOM 1 C1 -2.1868 0.0597 1.2050 C.3 1 <0> -0.1466 2 C2 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1339 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0860 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1228 5 C5 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4399 6 O1 0.0688 -0.7807 -2.2215 O.co2 1 <0> -0.6379 7 O2 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5525 8 H1 -1.6868 -0.2270 2.1301 H 1 <0> 0.0540 9 H2 -2.2011 1.1464 1.1214 H 1 <0> 0.0531 10 H3 -3.2094 -0.3176 1.2127 H 1 <0> 0.0436 11 H4 -1.9334 -0.2470 -0.9122 H 1 <0> 0.0745 12 H5 -1.4190 -1.6203 0.0965 H 1 <0> 0.0548 13 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0595 14 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0619 15 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0554 16 H9 0.7451 -1.4412 1.2202 H 1 <0> 0.3666 17 O3 2.0452 -0.6001 -1.2494 O.co2 1 <0> -0.7557 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 2 15 5 17 1 16 7 16 1 @MOLECULE ZINC01653612 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5926 -2.4440 -0.7539 C.3 1 <0> -0.1402 2 C2 -0.0075 -3.8200 -0.4583 C.3 1 <0> -0.0507 3 C3 0.6528 -4.4067 0.7910 C.3 1 <0> -0.1411 4 C4 -1.4899 -3.6820 -0.2253 C.ar 1 <0> -0.1028 5 C5 -1.9575 -2.8836 0.7981 C.ar 1 <0> -0.1214 6 C6 -3.3216 -2.7483 1.0268 C.ar 1 <0> -0.0767 7 C7 -4.2158 -3.4226 0.2255 C.ar 1 <0> -0.0411 8 C8 -3.7507 -4.2248 -0.8111 C.ar 1 <0> 0.1030 9 C9 -2.3863 -4.3521 -1.0417 C.ar 1 <0> 0.0608 10 O1 -1.9339 -5.1331 -2.0590 O.3 1 <0> -0.4898 11 O2 -4.6357 -4.8835 -1.6063 O.3 1 <0> -0.4714 12 C10 -5.7094 -3.3385 0.4326 C.3 1 <0> -0.0794 13 C11 -6.1650 -4.5949 1.1805 C.3 1 <0> -0.0739 14 C12 -7.6670 -4.5205 1.4553 C.3 1 <0> -0.1256 15 C13 -7.9577 -3.2965 2.3278 C.3 1 <0> -0.1041 16 C14 -7.5320 -2.0349 1.5748 C.3 1 <0> -0.0513 17 C15 -6.0453 -2.0950 1.2494 C.3 1 <0> -0.0486 18 H1 -5.7733 -1.2102 0.6739 H 1 <0> 0.0683 19 C16 -5.2111 -2.1108 2.5315 C.3 1 <0> -0.1232 20 C17 -3.7529 -1.8497 2.1564 C.3 1 <0> -0.0721 21 C18 -7.8118 -0.8069 2.4435 C.3 1 <0> -0.1395 22 C19 -8.3316 -1.9261 0.2749 C.3 1 <0> -0.1645 23 C20 -6.4001 -3.2645 -0.9048 C.2 1 <0> 0.5298 24 O3 -7.0984 -4.1899 -1.2822 O.co2 1 <0> -0.6791 25 O4 -6.2606 -2.2793 -1.6092 O.co2 1 <0> -0.7028 26 H2 1.6649 -2.5438 -0.9224 H 1 <0> 0.0529 27 H3 0.1223 -2.0260 -1.6439 H 1 <0> 0.0558 28 H4 0.4182 -1.7818 0.0942 H 1 <0> 0.0545 29 H5 0.1669 -4.4822 -1.3064 H 1 <0> 0.0805 30 H6 0.4784 -3.7445 1.6391 H 1 <0> 0.0552 31 H7 0.2252 -5.3870 1.0015 H 1 <0> 0.0527 32 H8 1.7250 -4.5065 0.6224 H 1 <0> 0.0534 33 H9 -1.2557 -2.3575 1.4283 H 1 <0> 0.1173 34 H10 -1.7792 -6.0543 -1.8087 H 1 <0> 0.3797 35 H11 -4.8523 -4.4164 -2.4248 H 1 <0> 0.3943 36 H12 -5.9510 -5.4749 0.5740 H 1 <0> 0.0634 37 H13 -5.6272 -4.6686 2.1257 H 1 <0> 0.0337 38 H14 -8.2060 -4.4319 0.5121 H 1 <0> 0.0972 39 H15 -7.9873 -5.4231 1.9757 H 1 <0> 0.0422 40 H16 -9.0247 -3.2487 2.5453 H 1 <0> 0.0497 41 H17 -7.3972 -3.3715 3.2597 H 1 <0> 0.0504 42 H18 -5.5619 -1.3315 3.2080 H 1 <0> 0.0651 43 H19 -5.2978 -3.0841 3.0146 H 1 <0> 0.0647 44 H20 -3.1204 -2.0360 3.0244 H 1 <0> 0.0662 45 H21 -3.6422 -0.8096 1.8496 H 1 <0> 0.0707 46 H22 -7.2484 -0.8837 3.3734 H 1 <0> 0.0510 47 H23 -7.5091 0.0932 1.9085 H 1 <0> 0.0502 48 H24 -8.8773 -0.7555 2.6674 H 1 <0> 0.0470 49 H25 -9.3630 -1.6580 0.5042 H 1 <0> 0.0290 50 H26 -7.8894 -1.1587 -0.3605 H 1 <0> 0.0617 51 H27 -8.3121 -2.8839 -0.2450 H 1 <0> 0.0986 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 33 1 15 6 20 1 16 6 7 ar 17 7 8 ar 18 7 12 1 19 8 9 ar 20 8 11 1 21 9 10 1 22 10 34 1 23 11 35 1 24 12 17 1 25 12 13 1 26 12 23 1 27 13 14 1 28 13 36 1 29 13 37 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 21 1 38 16 22 1 39 17 18 1 40 17 19 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 24 2 53 23 25 1 @MOLECULE ZINC17129255 28 29 0 0 0 SMALL USER_CHARGES 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one @ATOM 1 C1 -8.1153 6.1728 -1.1018 C.3 1 <0> -0.1407 2 C2 -6.8130 5.3698 -1.1140 C.3 1 <0> 0.1245 3 H1 -7.0112 4.2881 -1.0902 H 1 <0> 0.0694 4 C3 -5.9378 5.7996 0.0651 C.3 1 <0> 0.1540 5 H2 -5.7240 6.8784 0.0410 H 1 <0> 0.0811 6 C4 -4.6551 5.0087 0.0532 C.ar 1 <0> -0.0173 7 C5 -3.4335 5.6748 0.0504 C.ar 1 <0> 0.1441 8 N1 -2.2999 5.0020 0.0409 N.ar 1 <0> -0.4456 9 C6 -2.3243 3.6686 0.0330 C.ar 1 <0> 0.3726 10 C7 -3.5689 2.9981 0.0358 C.ar 1 <0> -0.0748 11 N2 -4.6994 3.6915 0.0458 N.ar 1 <0> -0.3302 12 C8 -3.5626 1.5251 0.0277 C.2 1 <0> 0.5842 13 O1 -4.6001 0.8892 0.0292 O.2 1 <0> -0.4738 14 N3 -2.3595 0.9056 0.0182 N.am 1 <0> -0.6798 15 H3 -2.3067 -0.1931 0.0116 H 1 <0> 0.4474 16 C9 -1.2073 1.6349 0.0167 C.2 1 <0> 0.6748 17 N4 -1.1895 2.9450 0.0290 N.2 1 <0> -0.5882 18 N5 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8368 19 O2 -6.6351 5.5579 1.2888 O.3 1 <0> -0.5764 20 O3 -6.1158 5.6115 -2.3377 O.3 1 <0> -0.5860 21 H4 -8.7445 5.8638 -1.9495 H 1 <0> 0.0633 22 H5 -7.8856 7.2452 -1.1873 H 1 <0> 0.0617 23 H6 -8.6520 5.9867 -0.1598 H 1 <0> 0.0822 24 H7 -3.4138 6.7546 0.0565 H 1 <0> 0.1813 25 H8 0.9340 1.5287 0.0060 H 1 <0> 0.4603 26 H9 0.0038 -0.1341 0.0014 H 1 <0> 0.4410 27 H10 -6.1612 5.8057 2.2501 H 1 <0> 0.4101 28 H11 -5.1518 5.1173 -2.5283 H 1 <0> 0.3975 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 20 1 8 4 5 1 9 4 6 1 10 4 19 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 24 1 15 8 9 ar 16 9 17 1 17 9 10 ar 18 10 11 ar 19 10 12 1 20 12 13 2 21 12 14 am 22 14 15 1 23 14 16 1 24 16 17 2 25 16 18 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC01576199 28 27 0 0 0 SMALL USER_CHARGES 4-amino-5-(1-carboxyethylamino)-5-oxo-pentanoic acid @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1371 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0897 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0965 4 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4608 5 O1 -1.7888 -1.2305 0.9188 O.co2 1 <0> -0.6269 6 N1 0.7106 -0.4894 1.1889 N.am 1 <0> -0.6666 7 C4 2.0538 -0.5998 1.1737 C.2 1 <0> 0.4961 8 O2 2.6758 -0.2974 0.1774 O.2 1 <0> -0.5521 9 C5 2.7826 -1.0990 2.3946 C.3 1 <0> 0.0129 10 H2 2.3258 -0.6755 3.2890 H 1 <0> 0.1570 11 C6 2.6960 -2.6255 2.4517 C.3 1 <0> -0.1199 12 C7 3.3269 -3.1238 3.7534 C.3 1 <0> -0.1691 13 C8 3.2416 -4.6273 3.8096 C.2 1 <0> 0.4566 14 O3 2.7287 -5.2377 2.9017 O.co2 1 <0> -0.6254 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0463 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0787 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0520 18 H6 0.2131 -0.7312 1.9857 H 1 <0> 0.4143 19 H7 1.6506 -2.9317 2.4141 H 1 <0> 0.1201 20 H8 3.2302 -3.0517 1.6025 H 1 <0> 0.0946 21 H9 4.3723 -2.8176 3.7910 H 1 <0> 0.0594 22 H10 2.7927 -2.6976 4.6025 H 1 <0> 0.0810 23 H11 4.6879 -0.9577 3.1617 H 1 <0> 0.4391 24 H12 4.6382 -1.0712 1.5033 H 1 <0> 0.4407 25 O4 -2.2521 -0.2073 -0.9843 O.co2 1 <0> -0.7457 26 O5 3.7353 -5.2885 4.8683 O.co2 1 <0> -0.7623 27 N2 4.1893 -0.6657 2.3228 N.4 1 <0> -0.6257 28 H13 4.2239 0.3580 2.2517 H 1 <0> 0.4349 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 25 1 10 6 7 am 11 6 18 1 12 7 8 2 13 7 9 1 14 9 10 1 15 9 11 1 16 9 27 1 17 11 12 1 18 11 19 1 19 11 20 1 20 12 13 1 21 12 21 1 22 12 22 1 23 13 14 2 24 13 26 1 25 23 27 1 26 24 27 1 27 27 28 1 @MOLECULE ZINC00897143 8 7 0 0 0 SMALL USER_CHARGES prop-2-enal @ATOM 1 C1 1.1340 1.7588 0.0007 C.2 1 <0> -0.0971 2 C2 -0.0126 1.0758 0.0080 C.2 1 <0> -0.2544 3 C3 -1.2890 1.7898 0.0179 C.2 1 <0> 0.3632 4 O1 -2.3314 1.1690 0.0195 O.2 1 <0> -0.4628 5 H1 1.1194 2.8387 0.0066 H 1 <0> 0.1110 6 H2 2.0765 1.2316 -0.0112 H 1 <0> 0.1131 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1280 8 H4 -1.3037 2.8697 0.0238 H 1 <0> 0.0989 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 4 2 7 3 8 1 @MOLECULE ZINC04096040 24 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.3037 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> 0.2860 3 C2 0.8511 -0.5891 -1.4904 C.3 1 <0> -0.3133 4 C3 0.8794 -0.6050 1.4716 C.3 1 <0> -0.3037 5 C4 0.1633 -0.1116 2.7304 C.3 1 <0> -0.1070 6 C5 0.9033 -0.6184 3.9700 C.3 1 <0> -0.0491 7 H1 1.9491 -0.3155 3.9179 H 1 <0> 0.1303 8 C6 0.2716 -0.0328 5.2065 C.2 1 <0> 0.4869 9 O1 -0.6409 -0.6207 5.7617 O.co2 1 <0> -0.6694 10 O2 0.6731 1.0288 5.6518 O.co2 1 <0> -0.6383 11 N1 0.8201 -2.0840 4.0248 N.4 1 <0> -0.6134 12 H2 1.0001 2.1870 0.0043 H 1 <0> 0.0727 13 H3 -0.5497 2.1708 -0.8711 H 1 <0> 0.0836 14 H4 -0.5327 2.1613 0.9088 H 1 <0> 0.0880 15 H5 1.8737 -0.2118 -1.4982 H 1 <0> 0.0694 16 H6 0.8659 -1.6790 -1.4964 H 1 <0> 0.0808 17 H7 0.3240 -0.2280 -2.3735 H 1 <0> 0.0813 18 H8 0.8942 -1.6949 1.4656 H 1 <0> 0.0744 19 H9 1.9020 -0.2277 1.4639 H 1 <0> 0.0819 20 H10 0.1485 0.9783 2.7364 H 1 <0> 0.1024 21 H11 -0.8593 -0.4888 2.7382 H 1 <0> 0.0865 22 H12 1.3081 -2.4183 4.8422 H 1 <0> 0.4293 23 H13 -0.1480 -2.3644 4.0729 H 1 <0> 0.4324 24 H14 1.2430 -2.4761 3.1968 H 1 <0> 0.4121 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 3 15 1 8 3 16 1 9 3 17 1 10 4 5 1 11 4 18 1 12 4 19 1 13 5 6 1 14 5 20 1 15 5 21 1 16 6 7 1 17 6 8 1 18 6 11 1 19 8 9 2 20 8 10 1 21 11 22 1 22 11 23 1 23 11 24 1 @MOLECULE ZINC18995754 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0270 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4762 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5556 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6619 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0417 6 C4 -2.5498 -2.6802 0.0120 C.2 1 <0> 0.4878 7 O2 -3.4871 -1.9006 0.0251 O.co2 1 <0> -0.6890 8 O3 -2.7563 -3.8818 0.0075 O.co2 1 <0> -0.6701 9 N2 1.3598 2.0112 -0.0001 N.4 1 <0> -0.6182 10 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1607 11 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1607 12 H3 -2.0023 -0.2203 0.0200 H 1 <0> 0.4174 13 H4 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0787 14 H5 -0.6088 -2.5197 0.8844 H 1 <0> 0.0787 15 H6 1.8478 1.6770 0.8173 H 1 <0> 0.4402 16 H7 1.8321 1.6858 -0.8303 H 1 <0> 0.4403 17 H8 1.3461 3.0201 0.0054 H 1 <0> 0.4393 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 12 1 9 5 6 1 10 5 13 1 11 5 14 1 12 6 7 2 13 6 8 1 14 9 15 1 15 9 16 1 16 9 17 1 @MOLECULE ZINC02146644 26 25 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxyoctanoic acid @ATOM 1 C1 -0.6636 9.2580 3.8260 C.3 1 <0> -0.1522 2 C2 -0.6076 7.7296 3.8687 C.3 1 <0> -0.1261 3 C3 -0.0307 7.2034 2.5529 C.3 1 <0> -0.1196 4 C4 0.0253 5.6751 2.5957 C.3 1 <0> -0.1206 5 C5 0.6021 5.1489 1.2799 C.3 1 <0> -0.1137 6 C6 0.6581 3.6205 1.3226 C.3 1 <0> -0.1322 7 C7 1.2350 3.0943 0.0069 C.3 1 <0> 0.0621 8 H1 0.6521 3.4847 -0.8273 H 1 <0> 0.0962 9 C8 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4368 10 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6345 11 O2 2.5934 3.5189 -0.1212 O.3 1 <0> -0.5616 12 H2 -1.0745 9.6329 4.7633 H 1 <0> 0.0502 13 H3 0.3420 9.6546 3.6857 H 1 <0> 0.0522 14 H4 -1.2980 9.5754 2.9984 H 1 <0> 0.0524 15 H5 -1.6131 7.3330 4.0089 H 1 <0> 0.0598 16 H6 0.0268 7.4123 4.6963 H 1 <0> 0.0594 17 H7 0.9748 7.6001 2.4127 H 1 <0> 0.0595 18 H8 -0.6652 7.5208 1.7254 H 1 <0> 0.0596 19 H9 -0.9803 5.2784 2.7359 H 1 <0> 0.0598 20 H10 0.6597 5.3577 3.4232 H 1 <0> 0.0583 21 H11 1.6077 5.5455 1.1397 H 1 <0> 0.0632 22 H12 -0.0323 5.4662 0.4523 H 1 <0> 0.0573 23 H13 -0.3474 3.2239 1.4629 H 1 <0> 0.0758 24 H14 1.2925 3.3031 2.1502 H 1 <0> 0.0559 25 H15 3.1715 3.2073 0.5886 H 1 <0> 0.3692 26 O3 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7672 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 23 1 19 6 24 1 20 7 8 1 21 7 9 1 22 7 11 1 23 9 10 2 24 9 26 1 25 11 25 1 @MOLECULE ZINC12503222 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1881 1.6729 -1.6465 C.2 1 <0> -0.2263 2 C2 1.5171 1.9155 -1.5385 C.2 1 <0> 0.1034 3 N1 2.3301 0.9595 -1.1395 N.2 1 <0> -0.5807 4 C3 1.8696 -0.2500 -0.8376 C.2 1 <0> 0.3506 5 S1 0.1199 -0.0406 -1.1392 S.3 1 <0> 0.0160 6 N2 2.5468 -1.3504 -0.4140 N.2 1 <0> -0.5860 7 C4 3.8316 -1.2678 -0.1415 C.2 1 <0> 0.6859 8 N3 4.4552 -0.0471 -0.1412 N.pl3 1 <0> -0.8554 9 N4 4.5464 -2.4026 0.1421 N.pl3 1 <0> -0.8265 10 C5 2.0644 3.2786 -1.8754 C.3 1 <0> -0.0124 11 S2 2.0626 4.3157 -0.3871 S.3 1 <0> -0.2659 12 C6 2.7408 5.8994 -0.9549 C.3 1 <0> -0.0617 13 C7 2.7955 6.8806 0.2178 C.3 1 <0> -0.0566 14 C8 3.3589 8.1963 -0.2540 C.2 1 <0> 0.4972 15 N5 3.5032 9.2351 0.6275 N.pl3 1 <0> -0.8792 16 N6 3.7062 8.3447 -1.4909 N.2 1 <0> -0.9541 17 S3 4.3253 9.7905 -2.0092 S.o2 1 <0> 2.6344 18 O1 3.2761 10.7430 -1.9030 O.2 1 <0> -1.1055 19 O2 5.5743 9.9565 -1.3522 O.2 1 <0> -1.1060 20 N7 4.6574 9.6303 -3.6237 N.2 1 <0> -1.3374 21 H1 -0.6103 2.3336 -1.9505 H 1 <0> 0.1937 22 H2 3.9405 0.7603 0.0141 H 1 <0> 0.4317 23 H3 4.1051 -3.2664 0.1418 H 1 <0> 0.4229 24 H4 5.4934 -2.3418 0.3429 H 1 <0> 0.4124 25 H5 3.0841 3.1789 -2.2476 H 1 <0> 0.0958 26 H6 1.4417 3.7411 -2.6412 H 1 <0> 0.0971 27 H7 3.7462 5.7447 -1.3464 H 1 <0> 0.0977 28 H8 2.1039 6.3068 -1.7401 H 1 <0> 0.0985 29 H9 1.7901 7.0353 0.6093 H 1 <0> 0.1004 30 H10 3.4325 6.4732 1.0029 H 1 <0> 0.0995 31 H11 3.2428 9.1238 1.5552 H 1 <0> 0.4012 32 H12 5.0313 10.3763 -4.1183 H 1 <0> 0.3186 33 H13 3.8659 10.0820 0.3238 H 1 <0> 0.3998 34 H14 5.4110 0.0093 -0.2962 H 1 <0> 0.3969 @BOND 1 1 5 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 10 1 6 3 4 2 7 4 5 1 8 4 6 1 9 6 7 2 10 7 8 1 11 7 9 1 12 8 22 1 13 8 34 1 14 9 23 1 15 9 24 1 16 10 11 1 17 10 25 1 18 10 26 1 19 11 12 1 20 12 13 1 21 12 27 1 22 12 28 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 1 27 14 16 2 28 15 31 1 29 15 33 1 30 16 17 1 31 17 18 2 32 17 19 2 33 17 20 1 34 20 32 1 @MOLECULE ZINC58638423 112 113 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.2994 1.9863 3.4313 C.3 1 <0> -0.1216 2 C2 -8.9528 0.6475 3.6590 C.2 1 <0> -0.1175 3 C3 -10.0639 0.3308 2.9807 C.2 1 <0> -0.1111 4 C4 -10.7282 -0.9712 3.1800 C.2 1 <0> 0.4233 5 O1 -11.7350 -1.2436 2.5570 O.2 1 <0> -0.4167 6 C5 -10.1637 -1.9437 4.1404 C.ar 1 <0> -0.1236 7 C6 -10.7699 -3.1773 4.3462 C.ar 1 <0> -0.0674 8 C7 -10.2207 -4.0716 5.2519 C.ar 1 <0> -0.0983 9 C8 -9.0749 -3.7450 5.9514 C.ar 1 <0> -0.0989 10 C9 -8.4587 -2.5184 5.7570 C.ar 1 <0> -0.0671 11 C10 -8.9974 -1.6113 4.8524 C.ar 1 <0> -0.1257 12 C11 -8.3567 -0.2987 4.6211 C.2 1 <0> 0.4227 13 O2 -7.3460 0.0013 5.2248 O.2 1 <0> -0.4215 14 C12 -10.6434 1.3186 2.0011 C.3 1 <0> -0.0588 15 C13 -10.1378 1.0078 0.6159 C.2 1 <0> -0.1703 16 C14 -10.9861 0.7490 -0.3482 C.2 1 <0> -0.1033 17 C15 -12.4600 0.6527 -0.0493 C.3 1 <0> -0.1311 18 C16 -10.4880 0.5478 -1.7562 C.3 1 <0> -0.0795 19 C17 -10.2944 -0.9469 -2.0199 C.3 1 <0> -0.0884 20 C18 -9.7964 -1.1481 -3.4279 C.2 1 <0> -0.1632 21 C19 -8.6433 -1.7334 -3.6374 C.2 1 <0> -0.1256 22 C20 -7.7446 -2.0658 -2.4742 C.3 1 <0> -0.1205 23 C21 -8.2154 -2.0744 -5.0416 C.3 1 <0> -0.0771 24 C22 -7.3327 -0.9526 -5.5924 C.3 1 <0> -0.0892 25 C23 -6.9049 -1.2936 -6.9966 C.2 1 <0> -0.1639 26 C24 -7.2561 -0.5207 -7.9942 C.2 1 <0> -0.1257 27 C25 -8.1441 0.6716 -7.7473 C.3 1 <0> -0.1210 28 C26 -6.7722 -0.8238 -9.3889 C.3 1 <0> -0.0774 29 C27 -7.8309 -1.6437 -10.1291 C.3 1 <0> -0.0893 30 C28 -7.3469 -1.9468 -11.5237 C.2 1 <0> -0.1638 31 C29 -7.1621 -3.1887 -11.8974 C.2 1 <0> -0.1257 32 C30 -7.3571 -4.3099 -10.9095 C.3 1 <0> -0.1221 33 C31 -6.7545 -3.4962 -13.3153 C.3 1 <0> -0.0777 34 C32 -5.2323 -3.6309 -13.3905 C.3 1 <0> -0.0882 35 C33 -4.8246 -3.9384 -14.8084 C.2 1 <0> -0.1641 36 C34 -4.0576 -3.1038 -15.4651 C.2 1 <0> -0.1256 37 C35 -3.7026 -1.7705 -14.8590 C.3 1 <0> -0.1207 38 C36 -3.5304 -3.4769 -16.8266 C.3 1 <0> -0.0780 39 C37 -4.4534 -2.9060 -17.9050 C.3 1 <0> -0.0886 40 C38 -3.9261 -3.2792 -19.2665 C.2 1 <0> -0.1642 41 C39 -4.6636 -3.9916 -20.0819 C.2 1 <0> -0.1260 42 C40 -5.9716 -4.5686 -19.6053 C.3 1 <0> -0.1206 43 C41 -4.2039 -4.2340 -21.4964 C.3 1 <0> -0.0783 44 C42 -3.4714 -5.5752 -21.5718 C.3 1 <0> -0.0896 45 C43 -3.0117 -5.8177 -22.9864 C.2 1 <0> -0.1688 46 C44 -1.7357 -5.9633 -23.2446 C.2 1 <0> -0.1325 47 C45 -0.7196 -5.7865 -22.1458 C.3 1 <0> -0.1224 48 C46 -1.2839 -6.3075 -24.6404 C.3 1 <0> -0.1189 49 H1 -7.4120 2.0689 4.0589 H 1 <0> 0.0811 50 H2 -8.0132 2.0774 2.3836 H 1 <0> 0.0832 51 H3 -9.0004 2.7808 3.6870 H 1 <0> 0.0840 52 H4 -11.6660 -3.4381 3.8026 H 1 <0> 0.1436 53 H5 -10.6920 -5.0301 5.4121 H 1 <0> 0.1389 54 H6 -8.6566 -4.4499 6.6547 H 1 <0> 0.1391 55 H7 -7.5635 -2.2686 6.3070 H 1 <0> 0.1436 56 H8 -11.7310 1.2486 2.0151 H 1 <0> 0.0947 57 H9 -10.3405 2.3277 2.2805 H 1 <0> 0.0939 58 H10 -9.0761 0.9983 0.4180 H 1 <0> 0.1101 59 H11 -12.8982 1.6507 -0.0567 H 1 <0> 0.0657 60 H12 -12.9449 0.0373 -0.8071 H 1 <0> 0.0616 61 H13 -12.6029 0.2004 0.9320 H 1 <0> 0.0814 62 H14 -11.2167 0.9495 -2.4603 H 1 <0> 0.0712 63 H15 -9.5371 1.0652 -1.8827 H 1 <0> 0.0682 64 H16 -9.5657 -1.3486 -1.3159 H 1 <0> 0.0714 65 H17 -11.2454 -1.4643 -1.8935 H 1 <0> 0.0718 66 H18 -10.3901 -0.8099 -4.2643 H 1 <0> 0.1074 67 H19 -8.0421 -3.0235 -2.0473 H 1 <0> 0.0644 68 H20 -6.7122 -2.1264 -2.8185 H 1 <0> 0.0612 69 H21 -7.8295 -1.2877 -1.7156 H 1 <0> 0.0654 70 H22 -7.6533 -3.0083 -5.0335 H 1 <0> 0.0688 71 H23 -9.0969 -2.1863 -5.6729 H 1 <0> 0.0670 72 H24 -7.8948 -0.0188 -5.6005 H 1 <0> 0.0730 73 H25 -6.4512 -0.8407 -4.9611 H 1 <0> 0.0694 74 H26 -6.3087 -2.1752 -7.1804 H 1 <0> 0.1066 75 H27 -7.5369 1.5150 -7.4186 H 1 <0> 0.0654 76 H28 -8.6633 0.9350 -8.6688 H 1 <0> 0.0606 77 H29 -8.8744 0.4272 -6.9759 H 1 <0> 0.0666 78 H30 -6.5963 0.1097 -9.9234 H 1 <0> 0.0683 79 H31 -5.8438 -1.3925 -9.3357 H 1 <0> 0.0666 80 H32 -8.0067 -2.5772 -9.5946 H 1 <0> 0.0734 81 H33 -8.7592 -1.0750 -10.1822 H 1 <0> 0.0696 82 H34 -7.1525 -1.1403 -12.2151 H 1 <0> 0.1067 83 H35 -8.4031 -4.6165 -10.9097 H 1 <0> 0.0653 84 H36 -6.7304 -5.1559 -11.1916 H 1 <0> 0.0610 85 H37 -7.0789 -3.9681 -9.9125 H 1 <0> 0.0672 86 H38 -7.2180 -4.4305 -13.6321 H 1 <0> 0.0684 87 H39 -7.0806 -2.6884 -13.9704 H 1 <0> 0.0667 88 H40 -4.7688 -2.6966 -13.0737 H 1 <0> 0.0724 89 H41 -4.9062 -4.4387 -12.7354 H 1 <0> 0.0701 90 H42 -5.1648 -4.8469 -15.2831 H 1 <0> 0.1067 91 H43 -2.8380 -1.8871 -14.2055 H 1 <0> 0.0649 92 H44 -3.4652 -1.0622 -15.6527 H 1 <0> 0.0611 93 H45 -4.5477 -1.3979 -14.2802 H 1 <0> 0.0661 94 H46 -2.5279 -3.0679 -16.9526 H 1 <0> 0.0689 95 H47 -3.4938 -4.5626 -16.9171 H 1 <0> 0.0668 96 H48 -5.4559 -3.3151 -17.7790 H 1 <0> 0.0726 97 H49 -4.4899 -1.8204 -17.8145 H 1 <0> 0.0705 98 H50 -2.9403 -2.9593 -19.5701 H 1 <0> 0.1068 99 H51 -6.7572 -3.8198 -19.7061 H 1 <0> 0.0650 100 H52 -6.2235 -5.4426 -20.2059 H 1 <0> 0.0611 101 H53 -5.8802 -4.8607 -18.5592 H 1 <0> 0.0662 102 H54 -5.0678 -4.2540 -22.1608 H 1 <0> 0.0693 103 H55 -3.5294 -3.4340 -21.8015 H 1 <0> 0.0669 104 H56 -2.6075 -5.5552 -20.9074 H 1 <0> 0.0731 105 H57 -4.1459 -6.3752 -21.2668 H 1 <0> 0.0704 106 H58 -3.7343 -5.8714 -23.7873 H 1 <0> 0.1075 107 H59 -0.5875 -6.7308 -21.6177 H 1 <0> 0.0658 108 H60 0.2317 -5.4752 -22.5772 H 1 <0> 0.0612 109 H61 -1.0682 -5.0255 -21.4475 H 1 <0> 0.0672 110 H62 -1.1062 -5.3901 -25.2015 H 1 <0> 0.0656 111 H63 -0.3623 -6.8876 -24.5913 H 1 <0> 0.0629 112 H64 -2.0562 -6.8939 -25.1381 H 1 <0> 0.0617 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 52 1 15 8 9 ar 16 8 53 1 17 9 10 ar 18 9 54 1 19 10 11 ar 20 10 55 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 56 1 25 14 57 1 26 15 16 2 27 15 58 1 28 16 17 1 29 16 18 1 30 17 59 1 31 17 60 1 32 17 61 1 33 18 19 1 34 18 62 1 35 18 63 1 36 19 20 1 37 19 64 1 38 19 65 1 39 20 21 2 40 20 66 1 41 21 22 1 42 21 23 1 43 22 67 1 44 22 68 1 45 22 69 1 46 23 24 1 47 23 70 1 48 23 71 1 49 24 25 1 50 24 72 1 51 24 73 1 52 25 26 2 53 25 74 1 54 26 27 1 55 26 28 1 56 27 75 1 57 27 76 1 58 27 77 1 59 28 29 1 60 28 78 1 61 28 79 1 62 29 30 1 63 29 80 1 64 29 81 1 65 30 31 2 66 30 82 1 67 31 32 1 68 31 33 1 69 32 83 1 70 32 84 1 71 32 85 1 72 33 34 1 73 33 86 1 74 33 87 1 75 34 35 1 76 34 88 1 77 34 89 1 78 35 36 2 79 35 90 1 80 36 37 1 81 36 38 1 82 37 91 1 83 37 92 1 84 37 93 1 85 38 39 1 86 38 94 1 87 38 95 1 88 39 40 1 89 39 96 1 90 39 97 1 91 40 41 2 92 40 98 1 93 41 42 1 94 41 43 1 95 42 99 1 96 42 100 1 97 42 101 1 98 43 44 1 99 43 102 1 100 43 103 1 101 44 45 1 102 44 104 1 103 44 105 1 104 45 46 2 105 45 106 1 106 46 47 1 107 46 48 1 108 47 107 1 109 47 108 1 110 47 109 1 111 48 110 1 112 48 111 1 113 48 112 1 @MOLECULE ZINC04468952 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0625 1.3569 0.4854 C.3 1 <0> -0.1439 2 C2 0.0324 -0.1146 0.0673 C.3 1 <0> -0.0795 3 C3 0.8447 -0.9445 1.0635 C.3 1 <0> -0.1443 4 C4 -1.3931 -0.6032 0.0512 C.2 1 <0> -0.1525 5 C5 -1.8701 -1.1967 -1.0148 C.2 1 <0> -0.1594 6 C6 -0.9519 -1.5445 -2.1580 C.3 1 <0> -0.1021 7 C7 -1.0771 -3.0355 -2.4773 C.3 1 <0> -0.1128 8 C8 -0.1448 -3.3886 -3.6379 C.3 1 <0> -0.1052 9 C9 -0.2701 -4.8797 -3.9572 C.3 1 <0> -0.1403 10 C10 0.6482 -5.2275 -5.1004 C.2 1 <0> 0.5114 11 O1 1.3351 -4.3674 -5.6096 O.2 1 <0> -0.5370 12 N1 0.7060 -6.4943 -5.5569 N.am 1 <0> -0.7304 13 C11 1.5987 -6.8324 -6.6682 C.3 1 <0> 0.1607 14 C12 1.4753 -8.3010 -6.9827 C.ar 1 <0> -0.0792 15 C13 2.2933 -9.2143 -6.3437 C.ar 1 <0> -0.1211 16 C14 2.1840 -10.5626 -6.6287 C.ar 1 <0> -0.1069 17 C15 1.2528 -11.0014 -7.5563 C.ar 1 <0> 0.0835 18 C16 0.4292 -10.0822 -8.1991 C.ar 1 <0> 0.1025 19 C17 0.5406 -8.7326 -7.9052 C.ar 1 <0> -0.1769 20 O2 -0.4863 -10.5080 -9.1101 O.3 1 <0> -0.3064 21 C18 -1.2976 -9.5084 -9.7305 C.3 1 <0> 0.0238 22 O3 1.1443 -12.3274 -7.8381 O.3 1 <0> -0.4858 23 H1 1.0935 1.7103 0.4970 H 1 <0> 0.0563 24 H2 -0.5162 1.9481 -0.2243 H 1 <0> 0.0545 25 H3 -0.3684 1.4606 1.4812 H 1 <0> 0.0545 26 H4 0.4633 -0.2183 -0.9285 H 1 <0> 0.0832 27 H5 0.4138 -0.8408 2.0593 H 1 <0> 0.0545 28 H6 0.8232 -1.9928 0.7657 H 1 <0> 0.0542 29 H7 1.8758 -0.5911 1.0751 H 1 <0> 0.0555 30 H8 -2.0215 -0.4640 0.9185 H 1 <0> 0.1074 31 H9 -2.9214 -1.4368 -1.0743 H 1 <0> 0.1080 32 H10 -1.2276 -0.9605 -3.0361 H 1 <0> 0.0694 33 H11 0.0772 -1.3178 -1.8793 H 1 <0> 0.0773 34 H12 -0.8014 -3.6195 -1.5992 H 1 <0> 0.0631 35 H13 -2.1062 -3.2623 -2.7559 H 1 <0> 0.0627 36 H14 -0.4206 -2.8046 -4.5160 H 1 <0> 0.0703 37 H15 0.8843 -3.1619 -3.3592 H 1 <0> 0.0703 38 H16 0.0056 -5.4637 -3.0791 H 1 <0> 0.0941 39 H17 -1.2992 -5.1064 -4.2358 H 1 <0> 0.0935 40 H18 0.1566 -7.1821 -5.1496 H 1 <0> 0.4022 41 H19 1.3229 -6.2484 -7.5463 H 1 <0> 0.0769 42 H20 2.6278 -6.6056 -6.3896 H 1 <0> 0.0804 43 H21 3.0195 -8.8735 -5.6206 H 1 <0> 0.1321 44 H22 2.8247 -11.2738 -6.1287 H 1 <0> 0.1399 45 H23 -0.1000 -8.0176 -8.3999 H 1 <0> 0.1348 46 H24 -0.6604 -8.8026 -10.2634 H 1 <0> 0.0573 47 H25 -1.9830 -9.9816 -10.4336 H 1 <0> 0.1037 48 H26 -1.8681 -8.9786 -8.9676 H 1 <0> 0.0561 49 H27 0.5137 -12.7985 -7.2765 H 1 <0> 0.3893 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 26 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 5 2 12 4 30 1 13 5 6 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 8 1 19 7 34 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 1 25 9 38 1 26 9 39 1 27 10 11 2 28 10 12 am 29 12 13 1 30 12 40 1 31 13 14 1 32 13 41 1 33 13 42 1 34 14 19 ar 35 14 15 ar 36 15 16 ar 37 15 43 1 38 16 17 ar 39 16 44 1 40 17 18 ar 41 17 22 1 42 18 19 ar 43 18 20 1 44 19 45 1 45 20 21 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 @MOLECULE ZINC00895179 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1476 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1457 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.0594 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0600 5 H2 -1.8876 -0.1107 1.0309 H 1 <0> 0.0581 6 C4 -1.3961 -2.0365 0.2537 C.2 1 <0> 0.4838 7 O1 -0.8752 -2.5632 1.2221 O.co2 1 <0> -0.7169 8 O2 -1.8923 -2.7252 -0.6215 O.co2 1 <0> -0.7086 9 O3 -2.1856 -0.1601 -1.0130 O.3 1 <0> -0.5817 10 C5 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.5354 11 O4 1.6038 -1.1787 -1.2823 O.co2 1 <0> -0.6987 12 O5 0.0714 -0.1980 -2.3544 O.co2 1 <0> -0.7311 13 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4887 14 O6 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6700 15 O7 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7515 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0270 18 H5 -1.8323 -0.5030 -1.8453 H 1 <0> 0.3836 @BOND 1 1 2 1 2 1 13 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 18 1 14 10 11 2 15 10 12 1 16 13 14 2 17 13 15 1 @MOLECULE ZINC04095812 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3579 0.0095 C.ar 1 <0> -0.1297 2 C2 1.1703 2.0832 0.0021 C.ar 1 <0> -0.0667 3 C3 2.3876 1.4375 -0.0129 C.ar 1 <0> -0.1229 4 C4 2.4363 0.0478 -0.0208 C.ar 1 <0> 0.0739 5 C5 1.2326 -0.6904 -0.0134 C.ar 1 <0> 0.0264 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0463 7 N1 1.2480 -2.0293 -0.0212 N.2 1 <0> -0.4161 8 C7 2.3946 -2.6851 -0.0359 C.2 1 <0> 0.1944 9 C8 2.4146 -4.1022 -0.0449 C.2 1 <0> -0.2125 10 C9 3.6010 -4.7600 -0.0606 C.2 1 <0> 0.1743 11 C10 4.8631 -4.0081 -0.0683 C.2 1 <0> 0.4225 12 O1 5.9282 -4.6066 -0.0829 O.2 1 <0> -0.4547 13 C11 4.8496 -2.6048 -0.0593 C.2 1 <0> -0.2697 14 C12 3.6614 -1.9356 -0.0436 C.2 1 <0> 0.1472 15 O2 3.6296 -0.5859 -0.0360 O.3 1 <0> -0.1966 16 N2 3.6226 -6.1522 -0.0690 N.pl3 1 <0> -0.8318 17 H1 -0.9618 1.8797 0.0259 H 1 <0> 0.1410 18 H2 1.1374 3.1627 0.0078 H 1 <0> 0.1442 19 H3 3.3032 2.0103 -0.0189 H 1 <0> 0.1452 20 H4 -0.9254 -0.5573 0.0075 H 1 <0> 0.1457 21 H5 1.4880 -4.6568 -0.0389 H 1 <0> 0.1510 22 H6 5.7793 -2.0552 -0.0653 H 1 <0> 0.1601 23 H7 2.7902 -6.6502 -0.0636 H 1 <0> 0.4094 24 H8 4.4700 -6.6241 -0.0802 H 1 <0> 0.4119 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 15 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 20 1 13 7 8 2 14 8 14 1 15 8 9 1 16 9 10 2 17 9 21 1 18 10 11 1 19 10 16 1 20 11 12 2 21 11 13 1 22 13 14 2 23 13 22 1 24 14 15 1 25 16 23 1 26 16 24 1 @MOLECULE ZINC04096473 51 52 0 0 0 SMALL USER_CHARGES N-[2,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide @ATOM 1 C1 -3.3772 1.5341 2.5807 C.3 1 <0> -0.1714 2 C2 -2.6885 1.1001 1.3125 C.2 1 <0> 0.5143 3 O1 -2.6606 1.8417 0.3533 O.2 1 <0> -0.5174 4 N1 -2.1036 -0.1123 1.2443 N.am 1 <0> -0.7213 5 C3 -1.4341 -0.5342 0.0114 C.3 1 <0> 0.1318 6 H1 -1.9734 -0.1405 -0.8501 H 1 <0> 0.1138 7 C4 -1.4058 -2.0641 -0.0578 C.3 1 <0> 0.1046 8 H2 -0.9109 -2.4615 0.8283 H 1 <0> 0.0782 9 C5 -0.6359 -2.4934 -1.3106 C.3 1 <0> 0.0604 10 H3 -1.1590 -2.1392 -2.1988 H 1 <0> 0.0742 11 C6 0.7694 -1.8876 -1.2689 C.3 1 <0> 0.0710 12 H4 1.3062 -2.2736 -0.4023 H 1 <0> 0.0772 13 O2 0.6709 -0.4651 -1.1736 O.3 1 <0> -0.3881 14 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2645 15 H5 0.5289 -0.3653 0.8852 H 1 <0> 0.0540 16 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5178 17 C8 1.5246 -2.2623 -2.5457 C.3 1 <0> 0.0836 18 O4 2.8722 -1.7953 -2.4565 O.3 1 <0> -0.5633 19 O5 -0.5406 -3.9187 -1.3475 O.3 1 <0> -0.4986 20 O6 -2.7427 -2.5645 -0.1235 O.3 1 <0> -0.3446 21 C9 -2.9077 -3.8599 0.4567 C.3 1 <0> 0.2279 22 H6 -2.5453 -3.8466 1.4846 H 1 <0> 0.0549 23 C10 -4.3905 -4.2405 0.4429 C.3 1 <0> 0.0609 24 H7 -4.7637 -4.2144 -0.5808 H 1 <0> 0.0876 25 C11 -4.5522 -5.6539 1.0109 C.3 1 <0> 0.0862 26 H8 -4.2250 -5.6687 2.0505 H 1 <0> 0.0722 27 C12 -3.6956 -6.6230 0.1903 C.3 1 <0> 0.0861 28 H9 -3.7614 -7.6219 0.6215 H 1 <0> 0.0807 29 C13 -2.2397 -6.1505 0.2138 C.3 1 <0> 0.1075 30 H10 -1.8685 -6.1673 1.2385 H 1 <0> 0.0772 31 O7 -2.1642 -4.8186 -0.2985 O.3 1 <0> -0.3250 32 C14 -1.3876 -7.0796 -0.6531 C.3 1 <0> 0.0964 33 O8 -0.0121 -6.7093 -0.5387 O.3 1 <0> -0.5592 34 O9 -4.1666 -6.6519 -1.1586 O.3 1 <0> -0.5450 35 O10 -5.9242 -6.0459 0.9341 O.3 1 <0> -0.5563 36 O11 -5.1282 -3.3162 1.2452 O.3 1 <0> -0.5614 37 H11 -2.6623 2.0447 3.2260 H 1 <0> 0.0934 38 H12 -4.1949 2.2122 2.3363 H 1 <0> 0.0942 39 H13 -3.7726 0.6594 3.0971 H 1 <0> 0.0785 40 H14 -2.1260 -0.7054 2.0115 H 1 <0> 0.3992 41 H15 0.8606 1.8301 0.0037 H 1 <0> 0.3862 42 H16 1.5227 -3.3459 -2.6642 H 1 <0> 0.0664 43 H17 1.0367 -1.8020 -3.4048 H 1 <0> 0.0586 44 H18 3.4111 -1.9983 -3.2334 H 1 <0> 0.3840 45 H19 -0.0600 -4.2611 -2.1136 H 1 <0> 0.3680 46 H20 -1.5159 -8.1087 -0.3174 H 1 <0> 0.0570 47 H21 -1.7013 -6.9950 -1.6935 H 1 <0> 0.0662 48 H22 0.5877 -7.2574 -1.0631 H 1 <0> 0.3785 49 H23 -5.0859 -6.9383 -1.2481 H 1 <0> 0.3872 50 H24 -6.5257 -5.4707 1.4264 H 1 <0> 0.3946 51 H25 -5.0667 -2.3989 0.9454 H 1 <0> 0.3921 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 40 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 41 1 25 17 18 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 45 1 30 20 21 1 31 21 22 1 32 21 31 1 33 21 23 1 34 23 24 1 35 23 25 1 36 23 36 1 37 25 26 1 38 25 27 1 39 25 35 1 40 27 28 1 41 27 29 1 42 27 34 1 43 29 30 1 44 29 31 1 45 29 32 1 46 32 33 1 47 32 46 1 48 32 47 1 49 33 48 1 50 34 49 1 51 35 50 1 52 36 51 1 @MOLECULE ZINC03872446 28 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3830 0.0096 C.ar 1 <0> -0.0604 2 C2 1.1863 2.0770 0.0019 C.ar 1 <0> -0.1234 3 C3 2.3926 1.3452 -0.0012 C.ar 1 <0> -0.0764 4 C4 3.6485 2.1050 0.0027 C.ar 1 <0> -0.0764 5 C5 4.8466 1.3869 -0.1987 C.ar 1 <0> -0.1232 6 C6 6.0497 2.0805 -0.1986 C.ar 1 <0> -0.0590 7 C7 6.0379 3.4562 -0.0202 C.ar 1 <0> 0.1179 8 C8 4.8480 4.1611 0.1666 C.ar 1 <0> 0.1231 9 C9 3.6323 3.4858 0.1873 C.ar 1 <0> 0.1200 10 O1 2.4525 4.1170 0.4119 O.3 1 <0> -0.2602 11 C10 1.3009 3.5438 -0.0161 C.2 1 <0> 0.5371 12 O2 0.3774 4.2309 -0.4091 O.2 1 <0> -0.4121 13 O3 4.8772 5.5099 0.3289 O.3 1 <0> -0.4645 14 O4 7.2160 4.1351 -0.0270 O.3 1 <0> -0.4711 15 C11 4.7207 -0.0622 -0.4200 C.2 1 <0> 0.5387 16 O5 5.6013 -0.6796 -0.9881 O.2 1 <0> -0.4109 17 O6 3.6072 -0.6979 0.0201 O.3 1 <0> -0.2624 18 C12 2.4165 -0.0480 -0.0047 C.ar 1 <0> 0.1193 19 C13 1.1993 -0.7211 -0.0097 C.ar 1 <0> 0.1247 20 C14 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1186 21 O7 -1.1763 -0.6825 0.0061 O.3 1 <0> -0.4765 22 O8 1.1759 -2.0796 -0.0262 O.3 1 <0> -0.4696 23 H1 -0.9555 1.9167 0.0260 H 1 <0> 0.1661 24 H2 6.9834 1.5552 -0.3355 H 1 <0> 0.1663 25 H3 4.8118 6.0071 -0.4979 H 1 <0> 0.4009 26 H4 7.4868 4.4442 -0.9023 H 1 <0> 0.4006 27 H5 -1.5229 -0.8740 -0.8761 H 1 <0> 0.4061 28 H6 1.1714 -2.4835 0.8524 H 1 <0> 0.4066 @BOND 1 1 20 ar 2 1 2 ar 3 1 23 1 4 2 11 1 5 2 3 ar 6 3 18 ar 7 3 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 15 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 14 1 16 8 9 ar 17 8 13 1 18 9 10 1 19 10 11 1 20 11 12 2 21 13 25 1 22 14 26 1 23 15 16 2 24 15 17 1 25 17 18 1 26 18 19 ar 27 19 20 ar 28 19 22 1 29 20 21 1 30 21 27 1 31 22 28 1 @MOLECULE ZINC04676424 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0039 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2634 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.2357 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2191 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1801 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4603 7 C5 -2.5196 -2.6368 0.0176 C.ar 1 <0> 0.1776 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0675 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.2911 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0200 11 C8 -2.6170 -4.1407 0.0172 C.3 1 <0> -0.4713 12 S1 -2.6681 -4.7429 -1.6932 S.o 1 <0> 1.4375 13 O3 -1.4028 -4.5365 -2.3060 O.2 1 <0> -0.7841 14 C9 -2.7802 -6.4933 -1.5256 C.2 1 <0> -0.0831 15 N2 -1.7173 -7.3387 -1.4541 N.pl3 1 <0> -0.5625 16 H1 -0.7806 -7.0887 -1.4855 H 1 <0> 0.4311 17 C10 -2.2197 -8.6204 -1.3273 C.ar 1 <0> 0.0536 18 C11 -1.6396 -9.8764 -1.2128 C.ar 1 <0> -0.0783 19 C12 -2.4376 -10.9938 -1.0996 C.ar 1 <0> -0.1408 20 C13 -3.8245 -10.8722 -1.0998 C.ar 1 <0> 0.1039 21 C14 -4.4170 -9.6307 -1.2133 C.ar 1 <0> -0.0743 22 C15 -3.6182 -8.4895 -1.3278 C.ar 1 <0> 0.0657 23 N3 -3.8919 -7.1648 -1.4467 N.2 1 <0> -0.4016 24 O4 -4.6003 -11.9833 -0.9878 O.3 1 <0> -0.3140 25 C16 -3.9247 -13.2374 -0.8742 C.3 1 <0> 0.4119 26 F1 -3.1325 -13.4448 -2.0085 F 1 <0> -0.1956 27 F2 -3.1137 -13.2287 0.2657 F 1 <0> -0.1966 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1299 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0810 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0794 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1954 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.2238 33 H7 -0.3207 -3.7319 1.8158 H 1 <0> 0.0564 34 H8 1.3093 -3.7464 1.1009 H 1 <0> 0.1186 35 H9 0.6638 -2.2490 1.8147 H 1 <0> 0.0652 36 H10 -1.7487 -4.5611 0.5246 H 1 <0> 0.1454 37 H11 -3.5249 -4.4461 0.5372 H 1 <0> 0.1675 38 H12 -0.5643 -9.9775 -1.2128 H 1 <0> 0.1386 39 H13 -1.9845 -11.9701 -1.0106 H 1 <0> 0.1495 40 H14 -5.4933 -9.5415 -1.2136 H 1 <0> 0.1516 41 H15 -4.6584 -14.0393 -0.7920 H 1 <0> 0.1892 42 H16 -4.4817 -2.3614 0.0316 H 1 <0> 0.4561 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 33 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 2 25 12 14 1 26 14 23 2 27 14 15 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 38 1 34 19 20 ar 35 19 39 1 36 20 21 ar 37 20 24 1 38 21 22 ar 39 21 40 1 40 22 23 1 41 24 25 1 42 25 26 1 43 25 27 1 44 25 41 1 @MOLECULE ZINC04099200 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0036 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2620 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.2374 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2184 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1819 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4622 7 C5 -2.5196 -2.6368 0.0176 C.ar 1 <0> 0.1809 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0655 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.2948 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0179 11 C8 -2.6170 -4.1407 0.0172 C.3 1 <0> -0.4691 12 S1 -2.6681 -4.7429 -1.6932 S.o 1 <0> 1.4345 13 O3 -3.9049 -4.3746 -2.2882 O.2 1 <0> -0.7795 14 C9 -2.7802 -6.4933 -1.5256 C.2 1 <0> -0.0855 15 N2 -1.7173 -7.3387 -1.4541 N.pl3 1 <0> -0.5528 16 H1 -0.7806 -7.0887 -1.4855 H 1 <0> 0.4329 17 C10 -2.2197 -8.6204 -1.3273 C.ar 1 <0> 0.0564 18 C11 -1.6396 -9.8764 -1.2128 C.ar 1 <0> -0.0766 19 C12 -2.4376 -10.9938 -1.0996 C.ar 1 <0> -0.1413 20 C13 -3.8245 -10.8722 -1.0998 C.ar 1 <0> 0.1038 21 C14 -4.4170 -9.6307 -1.2133 C.ar 1 <0> -0.0759 22 C15 -3.6182 -8.4895 -1.3278 C.ar 1 <0> 0.0623 23 N3 -3.8919 -7.1648 -1.4467 N.2 1 <0> -0.4136 24 O4 -4.6003 -11.9833 -0.9878 O.3 1 <0> -0.3149 25 C16 -3.9247 -13.2374 -0.8742 C.3 1 <0> 0.4121 26 F1 -3.1325 -13.4448 -2.0085 F 1 <0> -0.1955 27 F2 -3.1137 -13.2287 0.2657 F 1 <0> -0.1964 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1307 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0808 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0789 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1959 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.2205 33 H7 -0.3207 -3.7319 1.8158 H 1 <0> 0.0591 34 H8 1.3093 -3.7464 1.1009 H 1 <0> 0.1233 35 H9 0.6638 -2.2490 1.8147 H 1 <0> 0.0642 36 H10 -1.7487 -4.5611 0.5246 H 1 <0> 0.1710 37 H11 -3.5249 -4.4461 0.5372 H 1 <0> 0.1415 38 H12 -0.5643 -9.9775 -1.2128 H 1 <0> 0.1421 39 H13 -1.9845 -11.9701 -1.0106 H 1 <0> 0.1501 40 H14 -5.4933 -9.5415 -1.2136 H 1 <0> 0.1477 41 H15 -4.6585 -14.0393 -0.7920 H 1 <0> 0.1888 42 H16 -4.4817 -2.3614 0.0316 H 1 <0> 0.4547 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 33 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 2 25 12 14 1 26 14 23 2 27 14 15 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 38 1 34 19 20 ar 35 19 39 1 36 20 21 ar 37 20 24 1 38 21 22 ar 39 21 40 1 40 22 23 1 41 24 25 1 42 25 26 1 43 25 27 1 44 25 41 1 @MOLECULE ZINC01713574 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3585 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5948 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5073 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1053 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3026 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5565 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4673 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2768 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4688 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3026 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1124 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1914 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0794 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0871 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0864 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.0995 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3489 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1461 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7539 20 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2117 21 O3 3.8133 -8.3520 1.0326 O.2 1 <0> -1.1067 22 O4 2.6094 -8.5091 3.3050 O.3 1 <0> -0.8965 23 O5 1.6804 -9.6878 1.2109 O.3 1 <0> -1.1055 24 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5501 25 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8193 26 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2037 27 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2276 28 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.1019 29 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0903 30 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0779 31 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0664 32 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3840 33 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4088 34 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 35 H13 3.1153 -9.2769 3.6046 H 1 <0> 0.4150 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 3 4 ar 6 3 25 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 27 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 28 1 20 12 29 1 21 13 14 1 22 13 15 1 23 13 24 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 30 1 29 18 31 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 22 35 1 35 24 32 1 36 25 33 1 37 25 34 1 @MOLECULE ZINC24714660 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0733 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0656 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0601 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0557 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1757 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0537 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1716 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0466 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0870 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0682 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1521 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0545 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7526 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1503 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1922 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1965 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1927 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5404 19 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7158 20 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1599 21 O7 3.7500 3.1192 4.0610 O.2 1 <0> -1.2177 22 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.1783 23 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1941 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7277 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1739 26 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2181 27 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1821 28 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2021 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5224 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5340 31 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3512 32 H8 -2.5986 1.3670 0.5184 H 1 <0> 0.3302 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3374 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 32 1 33 30 33 1 @MOLECULE ZINC24714660 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0699 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0680 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0619 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0593 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1723 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0628 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1780 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0639 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0860 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0729 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1504 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0576 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7478 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1435 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1868 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1948 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1864 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5440 19 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7185 20 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.2175 21 O7 1.6814 3.0707 5.2834 O.2 1 <0> -1.0995 22 O8 3.3556 1.2408 5.9805 O.3 1 <0> -0.8841 23 O9 3.9162 2.9330 4.1205 O.3 1 <0> -1.1278 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7312 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1631 26 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2053 27 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1900 28 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1938 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5220 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5303 31 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3633 32 H8 -2.5986 1.3670 0.5184 H 1 <0> 0.3396 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3429 34 H10 3.7548 1.7693 6.6851 H 1 <0> 0.3891 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 22 34 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC24714660 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0702 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0740 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0601 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0592 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1708 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0561 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1689 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0510 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0854 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0724 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1575 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0711 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7514 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.2005 15 O2 3.6823 3.1357 -1.6052 O.2 1 <0> -1.1069 16 O3 3.4951 1.2943 -3.3973 O.3 1 <0> -0.8974 17 O4 1.5621 2.9400 -2.9588 O.3 1 <0> -1.1018 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5302 19 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7106 20 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1525 21 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2160 22 O8 1.6267 2.9058 5.4722 O.3 1 <0> -1.1724 23 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1879 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7228 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1669 26 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2147 27 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1783 28 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1963 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5155 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5461 31 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3470 32 H8 -2.5986 1.3670 0.5184 H 1 <0> 0.3324 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3517 34 H10 3.8924 1.8304 -4.0971 H 1 <0> 0.4004 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 34 1 24 18 31 1 25 19 20 1 26 20 21 2 27 20 22 1 28 20 23 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC01648330 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1227 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0302 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.1363 4 N1 -1.4312 -1.9116 0.0055 N.pl3 1 <0> -0.6470 5 C3 -2.6642 -2.5197 0.0140 C.2 1 <0> 0.6497 6 N2 -3.7479 -1.7956 0.0282 N.2 1 <0> -0.8079 7 N3 -2.7542 -3.8916 0.0075 N.pl3 1 <0> -0.8424 8 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0435 9 H1 1.9696 1.6236 0.8338 H 1 <0> 0.1382 10 C5 1.3993 3.5565 0.1316 C.2 1 <0> 0.4913 11 O2 1.0708 4.0718 1.1866 O.co2 1 <0> -0.6290 12 O3 1.7138 4.2555 -0.8165 O.co2 1 <0> -0.6677 13 N4 2.0667 1.6824 -1.2639 N.4 1 <0> -0.6152 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0963 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1248 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0512 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0747 18 H6 -0.6247 -2.4505 -0.0051 H 1 <0> 0.3973 19 H7 -1.9477 -4.4305 -0.0031 H 1 <0> 0.4017 20 H8 -3.6241 -4.3206 0.0135 H 1 <0> 0.4257 21 H9 3.0133 2.0317 -1.2711 H 1 <0> 0.4354 22 H10 2.0783 0.6774 -1.3524 H 1 <0> 0.4107 23 H11 1.5549 2.0821 -2.0362 H 1 <0> 0.4341 24 H12 -3.6844 -0.8277 0.0328 H 1 <0> 0.3506 @BOND 1 1 2 1 2 1 8 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 4 18 1 11 5 6 2 12 5 7 1 13 6 24 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC03871612 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3451 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5996 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5023 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0972 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2990 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5547 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4482 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3084 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4786 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3043 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1190 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0353 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0861 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0469 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0884 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0849 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1023 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3366 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1500 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7684 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.2899 22 O3 3.7917 -8.3409 -1.1864 O.2 1 <0> -1.0985 23 O4 1.6555 -9.6751 -1.3365 O.3 1 <0> -1.1121 24 O5 2.5438 -8.4754 -3.4363 O.3 1 <0> -1.0984 25 P2 3.4893 -9.3099 -4.4370 P.3 1 <0> 2.3539 26 O6 4.9164 -9.3898 -3.8504 O.2 1 <0> -1.1049 27 O7 2.9232 -10.7369 -4.6104 O.3 1 <0> -1.1160 28 O8 3.5378 -8.5742 -5.8682 O.3 1 <0> -1.0987 29 P3 4.4932 -8.6988 -7.1581 P.3 1 <0> 2.2758 30 O9 4.7232 -10.1909 -7.4863 O.2 1 <0> -1.1169 31 O10 3.7952 -7.9742 -8.4150 O.3 1 <0> -0.9091 32 O11 5.8499 -8.0217 -6.8614 O.3 1 <0> -1.1163 33 O12 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5215 34 O13 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5305 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8232 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1983 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2283 38 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0733 39 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0702 40 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3688 41 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3758 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4047 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4189 44 H13 4.3162 -8.0103 -9.2289 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 31 44 1 43 33 40 1 44 34 41 1 45 35 42 1 46 35 43 1 @MOLECULE ZINC03871613 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3495 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5978 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5024 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1063 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3106 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5367 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4645 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2762 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4732 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3120 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1272 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0351 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0862 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0502 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0923 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0869 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1136 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3402 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1347 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7666 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2896 22 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.0997 23 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1124 24 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0982 25 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3538 26 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1053 27 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1159 28 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.0986 29 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2758 30 O9 4.1205 -9.9161 7.8390 O.2 1 <0> -1.1170 31 O10 5.9208 -8.2308 7.0933 O.3 1 <0> -0.9090 32 O11 3.6891 -7.4454 8.1131 O.3 1 <0> -1.1164 33 O12 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5259 34 O13 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5295 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8242 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2007 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2268 38 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0687 39 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0671 40 H9 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3772 41 H10 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3783 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4053 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4173 44 H13 6.3893 -8.2428 7.9391 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 31 44 1 43 33 40 1 44 34 41 1 45 35 42 1 46 35 43 1 @MOLECULE ZINC03871614 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3460 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5989 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5033 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1032 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3054 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5410 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4636 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2869 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4696 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3090 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1190 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0319 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0928 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0515 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0929 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0847 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1034 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3360 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1466 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7677 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2898 22 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.0992 23 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1120 24 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0983 25 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.3539 26 O6 6.0566 -9.1183 -2.4157 O.2 1 <0> -1.1050 27 O7 4.4270 -10.7586 -3.4252 O.3 1 <0> -1.1161 28 O8 5.0687 -8.6425 -4.7471 O.3 1 <0> -1.0987 29 P3 6.2880 -8.7490 -5.7932 P.3 1 <0> 2.2759 30 O9 6.7385 -10.2221 -5.9108 O.2 1 <0> -1.1170 31 O10 5.8060 -8.2184 -7.2348 O.3 1 <0> -0.9091 32 O11 7.4699 -7.8871 -5.2960 O.3 1 <0> -1.1163 33 O12 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5326 34 O13 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5391 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8226 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1990 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2341 38 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0660 39 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0753 40 H9 -0.0351 -5.5042 3.2377 H 1 <0> 0.3745 41 H10 -1.1790 -2.9622 2.7909 H 1 <0> 0.3796 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4052 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4194 44 H13 6.4913 -8.2537 -7.9161 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 31 44 1 43 33 40 1 44 34 41 1 45 35 42 1 46 35 43 1 @MOLECULE ZINC03871615 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3452 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6014 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5028 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1031 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3118 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5520 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4598 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2829 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4722 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3006 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1400 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0413 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0932 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0480 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0923 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0733 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0994 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3199 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1467 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7677 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2897 22 O3 2.5758 -8.7172 1.8888 O.2 1 <0> -1.0984 23 O4 4.3043 -8.8016 0.0529 O.3 1 <0> -1.1113 24 O5 4.8912 -7.6599 2.2866 O.3 1 <0> -1.0979 25 P2 5.6132 -8.5476 3.4192 P.3 1 <0> 2.3541 26 O6 4.5641 -9.4373 4.1227 O.2 1 <0> -1.1052 27 O7 6.6902 -9.4411 2.7643 O.3 1 <0> -1.1158 28 O8 6.3062 -7.5773 4.5010 O.3 1 <0> -1.0985 29 P3 6.8968 -7.7954 5.9828 P.3 1 <0> 2.2762 30 O9 7.7590 -9.0771 6.0100 O.2 1 <0> -1.1171 31 O10 7.8041 -6.5295 6.3906 O.3 1 <0> -0.9090 32 O11 5.7306 -7.9377 6.9862 O.3 1 <0> -1.1166 33 O12 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5298 34 O13 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5405 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8240 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1972 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2226 38 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0755 39 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0693 40 H9 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3748 41 H10 0.5081 -2.6999 -3.3052 H 1 <0> 0.3809 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4043 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4186 44 H13 8.1935 -6.5927 7.2734 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 31 44 1 43 33 40 1 44 34 41 1 45 35 42 1 46 35 43 1 @MOLECULE ZINC18140538 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0471 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0863 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1201 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0519 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1169 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0411 7 H3 -1.0210 -2.3360 -0.9705 H 1 <0> 0.1376 8 C5 -2.8271 -2.5806 0.1397 C.2 1 <0> 0.3269 9 O1 -3.2001 -3.0480 1.1889 O.2 1 <0> -0.4255 10 C6 -3.7690 -2.5196 -1.0352 C.3 1 <0> 0.0863 11 O2 -5.0332 -3.0709 -0.6613 O.3 1 <0> -0.7464 12 P1 -6.2817 -3.1671 -1.6733 P.3 1 <0> 2.2116 13 O3 -5.8532 -3.9258 -2.9492 O.2 1 <0> -1.1064 14 O4 -7.4908 -3.9558 -0.9605 O.3 1 <0> -0.8957 15 O5 -6.7480 -1.7438 -2.0526 O.3 1 <0> -1.1026 16 O6 -0.6022 -2.6228 1.0323 O.3 1 <0> -0.5312 17 O7 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5410 18 O8 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5428 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5664 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0593 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0562 22 H6 -3.9013 -1.4819 -1.3413 H 1 <0> 0.1014 23 H7 -3.3535 -3.0927 -1.8641 H 1 <0> 0.0880 24 H8 -0.8988 -2.4162 1.9292 H 1 <0> 0.3816 25 H9 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3805 26 H10 0.0804 -0.1829 -2.0137 H 1 <0> 0.3706 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3794 28 H12 -8.2782 -4.0514 -1.5136 H 1 <0> 0.4151 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 14 28 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 @MOLECULE ZINC01845978 17 18 0 0 0 SMALL USER_CHARGES 8-hydroxy-7-methyl-3H-purine-2,6-dione @ATOM 1 C1 1.7296 -1.8342 -0.0239 C.3 1 <0> 0.1129 2 N1 1.2821 -0.4393 -0.0125 N.pl3 1 <0> -0.5037 3 C2 2.0901 0.6878 -0.0142 C.2 1 <0> -0.3103 4 C3 1.2328 1.7823 -0.0001 C.2 1 <0> 0.3820 5 N2 1.7763 3.0566 0.0016 N.2 1 <0> -0.6553 6 C4 3.1128 3.2199 -0.0103 C.2 1 <0> 0.6363 7 O1 3.5728 4.3455 -0.0085 O.3 1 <0> -0.6530 8 N3 3.9510 2.1691 -0.0244 N.am 1 <0> -0.6955 9 H1 5.0386 2.3332 -0.0344 H 1 <0> 0.3933 10 C5 3.4804 0.9047 -0.0266 C.2 1 <0> 0.5719 11 O2 4.2509 -0.0392 -0.0389 O.2 1 <0> -0.6399 12 N4 -0.0158 1.3112 0.0093 N.2 1 <0> -0.6137 13 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5553 14 O3 -1.0914 -0.7986 0.0082 O.3 1 <0> -0.7341 15 H2 2.8291 -1.8664 -0.0346 H 1 <0> 0.0758 16 H3 1.3392 -2.3372 -0.9209 H 1 <0> 0.0390 17 H4 1.3565 -2.3463 0.8753 H 1 <0> 0.0390 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 13 1 6 2 3 1 7 3 4 2 8 3 10 1 9 4 12 1 10 4 5 1 11 5 6 2 12 6 8 1 13 6 7 1 14 8 10 am 15 8 9 1 16 10 11 2 17 12 13 2 18 13 14 1 @MOLECULE ZINC03869934 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1251 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0366 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.0953 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4775 5 O1 -2.0574 -0.3107 -1.1202 O.co2 1 <0> -0.6945 6 O2 -1.8980 -1.1606 0.8063 O.co2 1 <0> -0.6928 7 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5573 8 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.7584 9 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2110 10 O5 0.9875 4.2709 1.2089 O.2 1 <0> -1.1162 11 O6 3.2718 3.7797 0.1234 O.3 1 <0> -0.8961 12 O7 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1136 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0621 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0475 15 H4 0.1188 -0.2046 2.0138 H 1 <0> 0.3660 16 H5 3.5588 4.7031 0.1323 H 1 <0> 0.4078 @BOND 1 1 2 1 2 1 8 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 15 1 11 8 9 1 12 9 10 2 13 9 11 1 14 9 12 1 15 11 16 1 @MOLECULE ZINC12494942 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1786 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0388 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1785 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0388 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0831 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1364 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0415 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1364 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0414 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0830 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5287 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7384 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1717 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.1924 15 O4 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2142 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2031 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7384 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1717 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.1924 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2143 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2031 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5287 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7297 24 P3 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1823 25 O12 -3.2594 3.0327 2.5088 O.2 1 <0> -1.2153 26 O13 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.1924 27 O14 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2117 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7296 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1824 30 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2153 31 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.1924 32 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2117 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0401 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0401 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3534 36 H8 -0.2424 1.2490 4.5078 H 1 <0> 0.3534 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 @MOLECULE ZINC12494942 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1856 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0558 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1743 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0484 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0841 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1320 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0441 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1353 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0450 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0810 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5420 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7338 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1652 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.1870 15 O4 4.8254 -0.1655 -0.1344 O.3 1 <0> -1.2129 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.1969 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7341 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1655 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.1890 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2108 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1977 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5277 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7329 24 P3 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1760 25 O12 -3.2594 3.0326 2.5088 O.2 1 <0> -1.2046 26 O13 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2006 27 O14 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2040 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7283 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2164 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1209 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0992 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8910 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0435 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0499 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3673 36 H8 -0.2424 1.2490 4.5078 H 1 <0> 0.3619 37 H9 -2.3209 0.9185 -4.1816 H 1 <0> 0.3819 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 @MOLECULE ZINC26750109 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0915 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0511 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1656 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0439 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1656 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1738 7 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0570 8 H3 2.1536 0.0321 -1.2676 H 1 <0> 0.0433 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0705 10 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.4898 11 O2 3.4794 1.6166 -1.2718 O.3 1 <0> -0.5150 12 O3 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7348 13 P1 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1669 14 O4 1.5651 3.1409 -5.2840 O.2 1 <0> -1.1774 15 O5 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2192 16 O6 3.2259 1.3284 -5.9922 O.3 1 <0> -1.2023 17 O7 -0.7277 1.5726 -3.6480 O.3 1 <0> -0.6850 18 P2 -1.3633 0.5892 -4.7530 P.3 1 <0> 2.1830 19 O8 -0.2561 -0.3829 -5.2856 O.2 1 <0> -1.2014 20 O9 -2.5223 -0.2433 -4.1064 O.3 1 <0> -1.2274 21 O10 -1.9299 1.4370 -5.9424 O.3 1 <0> -1.1917 22 O11 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7021 23 P3 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1597 24 O12 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.1805 25 O13 -2.8959 3.6230 0.1386 O.3 1 <0> -1.2174 26 O14 -1.7925 5.4039 -1.3299 O.3 1 <0> -1.2026 27 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5095 28 H4 -0.0218 0.0093 -2.4963 H 1 <0> 0.0110 29 H5 1.3840 2.7187 -2.4952 H 1 <0> 0.0725 30 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0142 31 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3455 32 H8 4.0086 1.3342 -0.5133 H 1 <0> 0.3196 33 H9 -0.2663 1.2624 2.0094 H 1 <0> 0.3214 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 27 1 5 3 4 1 6 3 5 1 7 3 22 1 8 5 6 1 9 5 17 1 10 5 28 1 11 6 7 1 12 6 12 1 13 6 29 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 1 18 9 30 1 19 10 31 1 20 11 32 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 27 33 1 @MOLECULE ZINC26750109 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0942 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0546 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1645 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0472 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1721 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1689 7 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0601 8 H3 2.1536 0.0321 -1.2676 H 1 <0> 0.0465 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0644 10 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.4920 11 O2 3.4794 1.6166 -1.2718 O.3 1 <0> -0.5145 12 O3 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7382 13 P1 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1634 14 O4 1.5651 3.1410 -5.2840 O.2 1 <0> -1.1852 15 O5 3.8534 2.9889 -4.1499 O.3 1 <0> -1.2096 16 O6 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1952 17 O7 -0.7277 1.5726 -3.6480 O.3 1 <0> -0.6919 18 P2 -1.3633 0.5892 -4.7530 P.3 1 <0> 2.2396 19 O8 -2.3265 -0.4040 -4.0655 O.2 1 <0> -1.1459 20 O9 -2.1734 1.4566 -5.8409 O.3 1 <0> -0.8771 21 O10 -0.2326 -0.1936 -5.4571 O.3 1 <0> -1.1081 22 O11 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7001 23 P3 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1594 24 O12 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.1916 25 O13 -2.8959 3.6230 0.1386 O.3 1 <0> -1.2088 26 O14 -1.7925 5.4039 -1.3299 O.3 1 <0> -1.1948 27 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5091 28 H4 -0.0218 0.0093 -2.4963 H 1 <0> 0.0302 29 H5 1.3840 2.7187 -2.4952 H 1 <0> 0.0810 30 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0235 31 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3510 32 H8 4.0086 1.3342 -0.5133 H 1 <0> 0.3297 33 H9 -0.2663 1.2624 2.0094 H 1 <0> 0.3314 34 H10 -2.5841 0.9279 -6.5387 H 1 <0> 0.3803 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 27 1 5 3 4 1 6 3 5 1 7 3 22 1 8 5 6 1 9 5 17 1 10 5 28 1 11 6 7 1 12 6 12 1 13 6 29 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 1 18 9 30 1 19 10 31 1 20 11 32 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 20 34 1 30 22 23 1 31 23 24 2 32 23 25 1 33 23 26 1 34 27 33 1 @MOLECULE ZINC03873263 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide @ATOM 1 C1 -0.3645 3.0589 -3.8158 C.cat 1 <0> 0.3648 2 C2 -0.4205 5.1141 -4.5040 C.2 1 <0> -0.0496 3 C3 -0.3074 5.1470 -3.1249 C.2 1 <0> 0.3387 4 N1 -0.2686 3.8501 -2.7100 N.pl3 1 <0> -0.4157 5 C4 -0.1513 3.3889 -1.3245 C.3 1 <0> 0.2916 6 H1 -0.7145 4.0428 -0.6587 H 1 <0> 0.1536 7 C5 1.3327 3.3371 -0.8988 C.3 1 <0> 0.0713 8 H2 1.5997 4.2308 -0.3348 H 1 <0> 0.1100 9 C6 1.4220 2.0832 -0.0003 C.3 1 <0> 0.0472 10 H3 1.7331 2.3571 1.0078 H 1 <0> 0.1035 11 C7 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0514 12 H4 -0.5609 1.8924 0.8820 H 1 <0> 0.1082 13 O1 -0.6174 2.0272 -1.2045 O.3 1 <0> -0.3467 14 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0770 15 O2 -1.3323 -0.4993 0.1295 O.3 1 <0> -0.5649 16 O3 2.3243 1.1280 -0.5620 O.3 1 <0> -0.5426 17 O4 2.1796 3.1958 -2.0411 O.3 1 <0> -0.5468 18 O5 -0.2456 6.2502 -2.3429 O.3 1 <0> -0.4125 19 C9 -0.4954 6.2742 -5.3983 C.2 1 <0> 0.5964 20 O6 -0.4548 7.4004 -4.9387 O.2 1 <0> -0.4850 21 N2 -0.6092 6.0930 -6.7289 N.am 1 <0> -0.8369 22 H5 -0.3661 1.9789 -3.8118 H 1 <0> 0.2686 23 H6 0.4324 -0.3564 -0.9354 H 1 <0> 0.0699 24 H7 0.6044 -0.3639 0.8362 H 1 <0> 0.0730 25 H8 -1.3952 -1.4642 0.1316 H 1 <0> 0.3945 26 H9 2.3734 0.2968 -0.0703 H 1 <0> 0.3948 27 H10 3.1174 3.0994 -1.8260 H 1 <0> 0.4091 28 H11 0.6527 6.5735 -2.1893 H 1 <0> 0.4300 29 H12 -0.6415 5.1954 -7.0952 H 1 <0> 0.3995 30 H13 -0.6588 6.8602 -7.3204 H 1 <0> 0.4277 31 N3 -0.4540 3.8064 -4.8737 N.pl3 1 <0> -0.4634 32 H14 -0.5371 3.4636 -5.8380 H 1 <0> 0.4832 @BOND 1 1 4 1 2 1 22 1 3 1 31 2 4 2 3 2 5 2 19 1 6 2 31 1 7 3 4 1 8 3 18 1 9 4 5 1 10 5 6 1 11 5 13 1 12 5 7 1 13 7 8 1 14 7 9 1 15 7 17 1 16 9 10 1 17 9 11 1 18 9 16 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 28 18 28 1 29 19 20 2 30 19 21 am 31 21 29 1 32 21 30 1 33 31 32 1 @MOLECULE ZINC03873265 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide @ATOM 1 C1 -3.8430 -0.7859 0.0160 C.cat 1 <0> 0.3433 2 C2 -2.4474 0.8732 0.0184 C.2 1 <0> -0.0531 3 C3 -3.7228 1.4109 0.0274 C.2 1 <0> 0.3487 4 N1 -4.5857 0.3569 0.0258 N.pl3 1 <0> -0.4289 5 C4 -6.0484 0.4373 0.0339 C.3 1 <0> 0.2948 6 H1 -6.3881 1.2893 -0.5550 H 1 <0> 0.1521 7 C5 -6.5819 0.5301 1.4862 C.3 1 <0> 0.0748 8 H2 -5.9905 -0.0917 2.1583 H 1 <0> 0.0998 9 C6 -8.0193 -0.0303 1.3382 C.3 1 <0> 0.0488 10 H3 -8.7373 0.7855 1.2545 H 1 <0> 0.1073 11 C7 -7.9757 -0.8466 0.0319 C.3 1 <0> 0.0529 12 H4 -8.6584 -0.4132 -0.6990 H 1 <0> 0.1097 13 O1 -6.6277 -0.7881 -0.4638 O.3 1 <0> -0.3448 14 C8 -8.3639 -2.2996 0.3131 C.3 1 <0> 0.0769 15 O2 -8.4177 -3.0249 -0.9170 O.3 1 <0> -0.5662 16 O3 -8.3487 -0.8734 2.4440 O.3 1 <0> -0.5481 17 O4 -6.6036 1.8863 1.9358 O.3 1 <0> -0.5381 18 O5 -4.0483 2.7247 0.0357 O.3 1 <0> -0.4025 19 C9 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5958 20 O6 -1.2038 2.8407 0.0232 O.2 1 <0> -0.4817 21 N2 -0.0111 0.9658 0.0074 N.am 1 <0> -0.8367 22 H5 -4.2423 -1.7894 0.0125 H 1 <0> 0.2726 23 H6 -7.6220 -2.7532 0.9703 H 1 <0> 0.0672 24 H7 -9.3415 -2.3278 0.7945 H 1 <0> 0.0718 25 H8 -8.6585 -3.9558 -0.8145 H 1 <0> 0.3937 26 H9 -9.2169 -1.2935 2.3734 H 1 <0> 0.3971 27 H10 -6.9299 1.9959 2.8394 H 1 <0> 0.4078 28 H11 -4.1468 3.1111 -0.8453 H 1 <0> 0.4308 29 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.3993 30 H13 0.8223 1.4622 0.0021 H 1 <0> 0.4284 31 N3 -2.5813 -0.4795 0.0057 N.pl3 1 <0> -0.4582 32 H14 -1.8065 -1.1530 -0.0096 H 1 <0> 0.4848 @BOND 1 1 4 1 2 1 22 1 3 1 31 2 4 2 3 2 5 2 19 1 6 2 31 1 7 3 4 1 8 3 18 1 9 4 5 1 10 5 6 1 11 5 13 1 12 5 7 1 13 7 8 1 14 7 9 1 15 7 17 1 16 9 10 1 17 9 11 1 18 9 16 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 28 18 28 1 29 19 20 2 30 19 21 am 31 21 29 1 32 21 30 1 33 31 32 1 @MOLECULE ZINC03873266 32 33 0 0 0 SMALL USER_CHARGES 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide @ATOM 1 C1 -0.4053 2.6786 1.9236 C.cat 1 <0> 0.3331 2 C2 -2.1316 1.7717 2.8712 C.2 1 <0> -0.0551 3 C3 -1.8003 0.9830 1.7830 C.2 1 <0> 0.3524 4 N1 -0.7178 1.5677 1.1983 N.pl3 1 <0> -0.4253 5 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2907 6 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1729 7 C5 -0.7085 1.6074 -1.2642 C.3 1 <0> 0.0758 8 H2 -0.9891 0.7777 -1.9130 H 1 <0> 0.1231 9 C6 0.3631 2.4913 -1.9475 C.3 1 <0> 0.0504 10 H3 -0.0817 3.4013 -2.3503 H 1 <0> 0.1041 11 C7 1.3158 2.8162 -0.7689 C.3 1 <0> 0.0303 12 H4 0.9211 3.6382 -0.1717 H 1 <0> 0.0956 13 O1 1.3323 1.5929 -0.0021 O.3 1 <0> -0.3183 14 C8 2.7182 3.1497 -1.2815 C.3 1 <0> 0.0740 15 O2 3.5689 3.4579 -0.1754 O.3 1 <0> -0.5676 16 O3 1.0468 1.7647 -2.9705 O.3 1 <0> -0.5409 17 O4 -1.8564 2.3871 -0.9225 O.3 1 <0> -0.5524 18 O5 -2.4277 -0.1466 1.3799 O.3 1 <0> -0.4105 19 C9 -3.2352 1.5401 3.8091 C.2 1 <0> 0.5962 20 O6 -3.9637 0.5758 3.6655 O.2 1 <0> -0.4846 21 N2 -3.4425 2.3952 4.8300 N.am 1 <0> -0.8379 22 H5 0.4111 3.3529 1.7112 H 1 <0> 0.2615 23 H6 3.1209 2.2929 -1.8218 H 1 <0> 0.0725 24 H7 2.6659 4.0090 -1.9500 H 1 <0> 0.0757 25 H8 4.4760 3.6796 -0.4266 H 1 <0> 0.3977 26 H9 1.7865 2.2452 -3.3668 H 1 <0> 0.3958 27 H10 -2.3330 2.7408 -1.6860 H 1 <0> 0.4094 28 H11 -2.0739 -0.9553 1.7749 H 1 <0> 0.4297 29 H12 -2.8619 3.1638 4.9445 H 1 <0> 0.3989 30 H13 -4.1724 2.2421 5.4503 H 1 <0> 0.4274 31 N3 -1.2436 2.8004 2.9076 N.pl3 1 <0> -0.4569 32 H14 -1.2369 3.5550 3.6038 H 1 <0> 0.4821 @BOND 1 1 4 1 2 1 22 1 3 1 31 2 4 2 3 2 5 2 19 1 6 2 31 1 7 3 4 1 8 3 18 1 9 4 5 1 10 5 6 1 11 5 13 1 12 5 7 1 13 7 8 1 14 7 9 1 15 7 17 1 16 9 10 1 17 9 11 1 18 9 16 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 23 1 24 14 24 1 25 15 25 1 26 16 26 1 27 17 27 1 28 18 28 1 29 19 20 2 30 19 21 am 31 21 29 1 32 21 30 1 33 31 32 1 @MOLECULE ZINC06525297 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1387 1.1246 -0.8121 C.ar 1 <0> -0.0618 2 C2 1.3225 1.8304 -0.8180 C.ar 1 <0> -0.1340 3 C3 2.3810 1.4236 -0.0177 C.ar 1 <0> 0.0879 4 C4 2.2522 0.2990 0.7968 C.ar 1 <0> 0.0755 5 C5 1.0696 -0.4136 0.8085 C.ar 1 <0> -0.0974 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0203 7 C7 -1.2620 -0.7597 0.0105 C.2 1 <0> 0.1107 8 C8 -2.4585 -0.0762 0.1255 C.2 1 <0> -0.0148 9 C9 -3.6658 -0.7863 0.1345 C.2 1 <0> 0.3413 10 C10 -3.6183 -2.1931 0.0243 C.2 1 <0> -0.3142 11 C11 -4.8029 -2.9574 0.0274 C.2 1 <0> 0.2605 12 C12 -4.7356 -4.3171 -0.0805 C.2 1 <0> -0.3671 13 C13 -3.4926 -4.9579 -0.1941 C.2 1 <0> 0.3216 14 O1 -3.4388 -6.2890 -0.2992 O.2 1 <0> -0.6616 15 C14 -2.3077 -4.2107 -0.1986 C.2 1 <0> -0.0607 16 C15 -2.3628 -2.8329 -0.0903 C.2 1 <0> 0.1677 17 O2 -1.2289 -2.0988 -0.0991 O.3 1 <0> -0.1890 18 O3 -1.1038 -4.8397 -0.3088 O.3 1 <0> -0.4827 19 O4 -6.0084 -2.3429 0.1380 O.3 1 <0> -0.4463 20 O5 -4.8482 -0.1402 0.2463 O.3 1 <0> -0.5717 21 O6 -2.4631 1.2804 0.2300 O.3 1 <0> -0.4654 22 O7 3.2918 -0.0962 1.5795 O.3 1 <0> -0.4853 23 O8 3.5458 2.1225 -0.0283 O.3 1 <0> -0.4880 24 H1 -0.6847 1.4458 -1.4327 H 1 <0> 0.1398 25 H2 1.4268 2.7019 -1.4472 H 1 <0> 0.1380 26 H3 0.9689 -1.2851 1.4384 H 1 <0> 0.1413 27 H4 -5.6434 -4.9021 -0.0781 H 1 <0> 0.1223 28 H5 -1.1678 -5.8021 -0.3788 H 1 <0> 0.3929 29 H6 -6.7613 -2.9496 0.1306 H 1 <0> 0.3850 30 H7 -3.3466 1.6661 0.3057 H 1 <0> 0.4048 31 H8 3.2923 0.2991 2.4620 H 1 <0> 0.3852 32 H9 3.5830 2.8348 0.6247 H 1 <0> 0.3860 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 26 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 21 1 17 9 10 2 18 9 20 1 19 10 16 1 20 10 11 1 21 11 12 2 22 11 19 1 23 12 13 1 24 12 27 1 25 13 14 2 26 13 15 1 27 15 16 2 28 15 18 1 29 16 17 1 30 18 28 1 31 19 29 1 32 21 30 1 33 22 31 1 34 23 32 1 @MOLECULE ZINC25757731 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1053 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0372 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1137 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0430 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1012 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1782 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0241 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1659 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1663 10 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7159 11 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1716 12 O2 4.5139 0.9595 -0.2719 O.2 1 <0> -1.2089 13 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2209 14 O4 3.9552 0.0289 -2.5885 O.3 1 <0> -1.1964 15 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7113 16 P2 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1656 17 O6 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1993 18 O7 2.5509 3.7764 -2.9734 O.3 1 <0> -1.1975 19 O8 0.3275 4.9942 -3.3175 O.3 1 <0> -1.2223 20 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7225 21 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.1815 22 O10 0.7617 5.5055 3.8271 O.2 1 <0> -1.2117 23 O11 2.8921 5.7292 2.4283 O.3 1 <0> -1.2117 24 O12 1.0246 7.4629 2.2007 O.3 1 <0> -1.2079 25 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5370 26 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7653 27 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1569 28 O15 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.2043 29 O16 -2.6767 0.9397 3.7946 O.3 1 <0> -1.1941 30 O17 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.2024 31 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4969 32 H4 -1.2768 3.4701 0.3922 H 1 <0> 0.0661 33 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0462 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0340 35 H7 -2.3354 3.2717 2.5242 H 1 <0> 0.3437 36 H8 -1.6221 1.2617 -1.2086 H 1 <0> 0.3258 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 25 1 10 5 32 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 15 1 16 8 33 1 17 9 10 1 18 9 34 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 20 21 1 28 21 22 2 29 21 23 1 30 21 24 1 31 25 35 1 32 26 27 1 33 27 28 2 34 27 29 1 35 27 30 1 36 31 36 1 @MOLECULE ZINC25757731 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1002 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0452 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1141 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0466 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0987 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1835 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0424 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1616 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1673 10 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7116 11 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1664 12 O2 4.5139 0.9595 -0.2719 O.2 1 <0> -1.2077 13 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2158 14 O4 3.9552 0.0289 -2.5885 O.3 1 <0> -1.1910 15 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7089 16 P2 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1640 17 O6 1.9898 5.8371 -1.5650 O.2 1 <0> -1.2088 18 O7 2.5509 3.7764 -2.9734 O.3 1 <0> -1.1889 19 O8 0.3275 4.9942 -3.3175 O.3 1 <0> -1.2148 20 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7207 21 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2174 22 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1192 23 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.1190 24 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8868 25 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5504 26 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7611 27 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1512 28 O15 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.1992 29 O16 -2.6768 0.9397 3.7946 O.3 1 <0> -1.1928 30 O17 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.1964 31 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4989 32 H4 -1.2768 3.4701 0.3922 H 1 <0> 0.0748 33 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0509 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0374 35 H7 1.3919 8.0951 2.8613 H 1 <0> 0.3812 36 H8 -2.3354 3.2717 2.5242 H 1 <0> 0.3579 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3313 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 25 1 10 5 32 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 15 1 16 8 33 1 17 9 10 1 18 9 34 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 20 21 1 28 21 22 2 29 21 23 1 30 21 24 1 31 24 35 1 32 25 36 1 33 26 27 1 34 27 28 2 35 27 29 1 36 27 30 1 37 31 37 1 @MOLECULE ZINC25757731 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1035 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0425 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1152 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0608 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0977 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1776 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0282 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1598 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1646 10 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7111 11 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1658 12 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.2038 13 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2196 14 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1904 15 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7121 16 P2 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1591 17 O6 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1948 18 O7 2.5510 3.7764 -2.9734 O.3 1 <0> -1.1931 19 O8 0.3275 4.9942 -3.3175 O.3 1 <0> -1.2187 20 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7175 21 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.1756 22 O10 0.7617 5.5055 3.8271 O.2 1 <0> -1.2105 23 O11 2.8921 5.7292 2.4283 O.3 1 <0> -1.2063 24 O12 1.0246 7.4629 2.2007 O.3 1 <0> -1.2021 25 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5285 26 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7595 27 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1921 28 O15 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1109 29 O16 -2.6763 0.9287 3.7759 O.3 1 <0> -1.1000 30 O17 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8952 31 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4863 32 H4 -1.2768 3.4701 0.3922 H 1 <0> 0.0763 33 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0542 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0384 35 H7 -2.3354 3.2717 2.5242 H 1 <0> 0.3348 36 H8 -4.5514 -0.9014 2.7308 H 1 <0> 0.3926 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3217 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 25 1 10 5 32 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 15 1 16 8 33 1 17 9 10 1 18 9 34 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 20 21 1 28 21 22 2 29 21 23 1 30 21 24 1 31 25 35 1 32 26 27 1 33 27 28 2 34 27 29 1 35 27 30 1 36 30 36 1 37 31 37 1 @MOLECULE ZINC25757731 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1042 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0480 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1085 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0492 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1034 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1712 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0416 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1730 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1646 10 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7241 11 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1608 12 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.2013 13 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2116 14 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1923 15 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7060 16 P2 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1818 17 O6 2.6855 3.8870 -2.7850 O.2 1 <0> -1.0991 18 O7 0.3759 4.7919 -3.4810 O.3 1 <0> -0.8962 19 O8 1.7563 5.9254 -1.6244 O.3 1 <0> -1.0993 20 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7270 21 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.1685 22 O10 0.7617 5.5055 3.8271 O.2 1 <0> -1.2020 23 O11 2.8921 5.7292 2.4283 O.3 1 <0> -1.2068 24 O12 1.0246 7.4629 2.2007 O.3 1 <0> -1.2007 25 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5334 26 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7627 27 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1490 28 O15 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.1995 29 O16 -2.6767 0.9397 3.7946 O.3 1 <0> -1.1893 30 O17 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.1971 31 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5158 32 H4 -1.2768 3.4701 0.3922 H 1 <0> 0.0603 33 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0621 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0514 35 H7 -2.3354 3.2717 2.5242 H 1 <0> 0.3510 36 H8 -1.6221 1.2617 -1.2086 H 1 <0> 0.3360 37 H9 0.7252 5.3530 -4.1869 H 1 <0> 0.3796 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 25 1 10 5 32 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 15 1 16 8 33 1 17 9 10 1 18 9 34 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 37 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 25 35 1 33 26 27 1 34 27 28 2 35 27 29 1 36 27 30 1 37 31 36 1 @MOLECULE ZINC34676245 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0175 1.4362 0.0099 C.3 1 <0> 0.0346 2 C2 1.4869 1.7926 -0.0025 C.3 1 <0> 0.0285 3 H1 1.6677 2.6822 -0.6059 H 1 <0> 0.0906 4 C3 2.1182 0.5711 -0.6438 C.2 1 <0> 0.5252 5 O1 3.2416 0.4980 -1.0949 O.2 1 <0> -0.5046 6 N1 1.2029 -0.4179 -0.6207 N.am 1 <0> -0.5812 7 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.1336 8 N2 1.9874 1.9838 1.3653 N.3 1 <0> -0.8267 9 H2 -0.4966 1.8117 0.9141 H 1 <0> 0.1215 10 H3 -0.5138 1.8213 -0.8808 H 1 <0> 0.0895 11 H4 2.9692 2.2166 1.3618 H 1 <0> 0.3578 12 H5 1.4509 2.6863 1.8518 H 1 <0> 0.3564 13 H6 1.3495 -1.3044 -0.9862 H 1 <0> 0.4419 @BOND 1 1 7 1 2 1 2 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 8 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 13 1 12 8 11 1 13 8 12 1 @MOLECULE ZINC17721961 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1727 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0738 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1308 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3933 5 O1 0.1070 -0.9761 2.1518 O.2 1 <0> -0.4596 6 C4 2.1361 -0.4216 1.2870 C.2 1 <0> -0.0569 7 N1 2.7945 0.0943 0.2824 N.2 1 <0> -0.2953 8 C5 4.1272 0.1446 0.2659 C.2 1 <0> -0.2202 9 C6 4.8279 0.9210 -0.6961 C.2 1 <0> 0.5862 10 O2 4.2283 1.5522 -1.5481 O.2 1 <0> -0.4936 11 N2 6.1779 0.9401 -0.6392 N.am 1 <0> -0.6609 12 C7 6.8404 0.2305 0.3139 C.2 1 <0> 0.6924 13 N3 6.2060 -0.5048 1.2092 N.2 1 <0> -0.6157 14 C8 4.8810 -0.5795 1.2188 C.2 1 <0> 0.4988 15 N4 4.2074 -1.3569 2.1330 N.pl3 1 <0> -0.6836 16 C9 2.8503 -0.9254 2.5152 C.3 1 <0> 0.1480 17 N5 8.2047 0.2797 0.3457 N.pl3 1 <0> -0.8004 18 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5495 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0803 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0747 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 22 H5 2.9121 -0.1268 3.2545 H 1 <0> 0.0806 23 H6 2.3042 -1.7707 2.9338 H 1 <0> 0.1122 24 H7 8.6861 0.8146 -0.3047 H 1 <0> 0.4226 25 H8 -1.8531 -0.2245 0.7836 H 1 <0> 0.3801 26 H9 8.6925 -0.2203 1.0188 H 1 <0> 0.4350 27 H10 4.6104 -2.1539 2.5116 H 1 <0> 0.4219 28 H11 6.6789 1.4641 -1.2838 H 1 <0> 0.4203 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 2 9 4 6 1 10 6 16 1 11 6 7 2 12 7 8 1 13 8 14 2 14 8 9 1 15 9 10 2 16 9 11 am 17 11 12 1 18 11 28 1 19 12 13 2 20 12 17 1 21 13 14 1 22 14 15 1 23 15 16 1 24 15 27 1 25 16 22 1 26 16 23 1 27 17 24 1 28 17 26 1 29 18 25 1 @MOLECULE ZINC13517144 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0896 2 N1 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.5382 3 C2 -0.8540 2.9126 -1.3766 C.2 1 <0> 0.5517 4 O1 -0.3393 3.7848 -0.4912 O.3 1 <0> -0.6043 5 C3 -1.5299 3.3720 -2.5089 C.2 1 <0> -0.1655 6 C4 -2.0578 2.4286 -3.4188 C.2 1 <0> 0.2144 7 N2 -2.6381 3.1209 -4.3836 N.2 1 <0> -0.5572 8 C5 -2.5013 4.4189 -4.1262 C.2 1 <0> 0.1218 9 N3 -1.8390 4.5925 -3.0054 N.2 1 <0> -0.4745 10 N4 -1.8874 1.0794 -3.1590 N.am 1 <0> -0.6054 11 H1 -2.2435 0.4184 -3.7731 H 1 <0> 0.4198 12 C6 -1.2236 0.6851 -2.0554 C.2 1 <0> 0.7095 13 O2 -1.0791 -0.5038 -1.8444 O.2 1 <0> -0.5806 14 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0950 15 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0723 16 H4 -0.5229 1.4373 0.9048 H 1 <0> 0.0723 17 H5 -2.8800 5.2154 -4.7495 H 1 <0> 0.1793 @BOND 1 1 14 1 2 1 15 1 3 1 16 1 4 1 2 1 5 2 12 am 6 2 3 1 7 3 4 1 8 3 5 2 9 5 9 1 10 5 6 1 11 6 7 2 12 6 10 1 13 7 8 1 14 8 9 2 15 8 17 1 16 10 11 1 17 10 12 am 18 12 13 2 @MOLECULE ZINC24492326 16 15 0 0 0 SMALL USER_CHARGES [(2S)-2-hydroxy-3-oxo-propyl] dihydrogen phosphate @ATOM 1 C1 -2.1309 1.4378 -1.2293 C.3 1 <0> 0.1298 2 C2 -1.3278 1.8115 0.0182 C.3 1 <0> 0.0467 3 H1 -1.8841 1.5910 0.9412 H 1 <0> 0.0938 4 C3 -0.0126 1.0758 0.0080 C.2 1 <0> 0.3148 5 O1 1.0249 1.6938 0.0014 O.2 1 <0> -0.4494 6 O2 -1.0857 3.2198 0.0247 O.3 1 <0> -0.5646 7 O3 -3.4236 2.0432 -1.1626 O.3 1 <0> -0.7226 8 P1 -4.5367 1.8627 -2.3117 P.3 1 <0> 2.2012 9 O4 -3.9689 2.2686 -3.6168 O.2 1 <0> -1.0952 10 O5 -4.9913 0.3198 -2.3809 O.3 1 <0> -0.9457 11 O6 -5.8130 2.7835 -1.9720 O.3 1 <0> -1.0963 12 H2 -1.6038 1.7965 -2.1257 H 1 <0> 0.0681 13 H3 -2.2402 0.3445 -1.2811 H 1 <0> 0.0660 14 H4 0.0024 -0.0241 0.0066 H 1 <0> 0.1032 15 H5 -0.5192 3.6767 0.8495 H 1 <0> 0.4017 16 H6 -5.7501 0.0022 -3.1112 H 1 <0> 0.4483 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 2 9 4 14 1 10 6 15 1 11 7 8 1 12 8 9 2 13 8 10 1 14 8 11 1 15 10 16 1 @MOLECULE ZINC04811698 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1565 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0948 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1376 4 C4 -2.0615 -0.1672 1.3436 C.2 1 <0> 0.4939 5 O1 -1.5184 -0.5754 2.5017 O.3 1 <0> -0.6340 6 N1 -3.1491 0.5595 1.3274 N.2 1 <0> -0.6750 7 C5 -3.7167 0.9836 0.1935 C.2 1 <0> 0.6729 8 O2 -4.7270 1.6550 0.2855 O.2 1 <0> -0.5767 9 N2 -3.2542 0.7238 -1.0359 N.am 1 <0> -0.7014 10 C6 -2.1379 -0.0139 -1.2267 C.2 1 <0> 0.5486 11 O3 -1.7177 -0.2497 -2.3392 O.2 1 <0> -0.5236 12 C7 -1.3750 -2.0599 -0.0773 C.3 1 <0> -0.0905 13 C8 -2.7963 -2.6260 -0.0689 C.3 1 <0> -0.1210 14 C9 -2.7380 -4.1522 -0.1591 C.3 1 <0> -0.0919 15 C10 -2.0718 -4.7123 1.0993 C.3 1 <0> -0.1470 16 C11 -4.1575 -4.7108 -0.2764 C.3 1 <0> -0.1461 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0585 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0456 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0612 20 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0688 21 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0850 22 H6 -3.7306 1.0721 -1.8058 H 1 <0> 0.3964 23 H7 -0.8736 -2.3504 -1.0005 H 1 <0> 0.0681 24 H8 -0.8221 -2.4534 0.7758 H 1 <0> 0.0872 25 H9 -3.2977 -2.3354 0.8543 H 1 <0> 0.0708 26 H10 -3.3492 -2.2325 -0.9220 H 1 <0> 0.0521 27 H11 -2.1597 -4.4425 -1.0362 H 1 <0> 0.0664 28 H12 -2.0303 -5.7996 1.0350 H 1 <0> 0.0479 29 H13 -1.0605 -4.3144 1.1828 H 1 <0> 0.0588 30 H14 -2.6501 -4.4220 1.9764 H 1 <0> 0.0568 31 H15 -4.6321 -4.3118 -1.1728 H 1 <0> 0.0510 32 H16 -4.1160 -5.7981 -0.3406 H 1 <0> 0.0510 33 H17 -4.7358 -4.4205 0.6008 H 1 <0> 0.0550 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 10 1 9 3 4 1 10 3 12 1 11 4 5 1 12 4 6 2 13 6 7 1 14 7 8 2 15 7 9 am 16 9 10 am 17 9 22 1 18 10 11 2 19 12 13 1 20 12 23 1 21 12 24 1 22 13 14 1 23 13 25 1 24 13 26 1 25 14 15 1 26 14 16 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE ZINC04811698 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1570 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0951 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1652 4 C4 2.1999 -0.1071 1.1196 C.2 1 <0> 0.5489 5 O1 2.8766 -0.4584 0.1771 O.2 1 <0> -0.5267 6 N1 2.7113 0.6606 2.1072 N.am 1 <0> -0.6853 7 C5 1.9525 1.0543 3.1644 C.2 1 <0> 0.6418 8 O2 2.5406 1.8178 4.1028 O.3 1 <0> -0.6619 9 N2 0.6904 0.7454 3.3371 N.2 1 <0> -0.6811 10 C6 0.0085 -0.0055 2.4691 C.2 1 <0> 0.5354 11 O3 -1.1612 -0.2755 2.6565 O.2 1 <0> -0.5389 12 C7 0.6738 -2.0394 1.2414 C.3 1 <0> -0.0913 13 C8 1.4056 -2.5827 2.4703 C.3 1 <0> -0.1214 14 C9 1.3372 -4.1112 2.4701 C.3 1 <0> -0.0930 15 C10 2.1083 -4.6560 1.2661 C.3 1 <0> -0.1469 16 C11 1.9592 -4.6496 3.7601 C.3 1 <0> -0.1464 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0475 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0585 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0619 20 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0806 21 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0707 22 H6 3.6401 0.9366 2.0610 H 1 <0> 0.3987 23 H7 -0.3687 -2.3565 1.2696 H 1 <0> 0.0804 24 H8 1.1462 -2.4241 0.3376 H 1 <0> 0.0736 25 H9 2.4480 -2.2656 2.4420 H 1 <0> 0.0558 26 H10 0.9331 -2.1980 3.3741 H 1 <0> 0.0684 27 H11 0.2962 -4.4284 2.4087 H 1 <0> 0.0703 28 H12 2.0596 -5.7450 1.2660 H 1 <0> 0.0496 29 H13 1.6652 -4.2724 0.3471 H 1 <0> 0.0572 30 H14 3.1493 -4.3389 1.3275 H 1 <0> 0.0524 31 H15 1.4099 -4.2615 4.6179 H 1 <0> 0.0553 32 H16 1.9105 -5.7386 3.7600 H 1 <0> 0.0511 33 H17 3.0002 -4.3325 3.8215 H 1 <0> 0.0524 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 10 1 9 3 4 1 10 3 12 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 22 1 15 7 8 1 16 7 9 2 17 9 10 1 18 10 11 2 19 12 13 1 20 12 23 1 21 12 24 1 22 13 14 1 23 13 25 1 24 13 26 1 25 14 15 1 26 14 16 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE ZINC26751905 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1854 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0161 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1645 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0396 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1523 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1843 7 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0651 8 H3 2.1775 0.0187 1.2307 H 1 <0> 0.0355 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0754 10 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5467 11 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5265 12 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.6865 13 P1 2.1015 3.9105 3.6711 P.3 1 <0> 2.1706 14 O4 1.5224 3.4689 5.0582 O.2 1 <0> -1.1917 15 O5 3.6528 3.6925 3.6594 O.3 1 <0> -1.2320 16 O6 1.7853 5.4262 3.4318 O.3 1 <0> -1.2001 17 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.6845 18 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1931 19 O8 -2.2621 -0.4617 4.0992 O.2 1 <0> -1.2250 20 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2302 21 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1966 22 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.6920 23 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1673 24 O12 -3.0152 3.4347 0.0886 O.2 1 <0> -1.2093 25 O13 -2.8720 3.6096 2.6369 O.3 1 <0> -1.1968 26 O14 -1.7686 5.3904 1.1684 O.3 1 <0> -1.2133 27 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7221 28 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1865 29 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2219 30 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.2105 31 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2073 32 H4 0.0259 -0.0175 2.5003 H 1 <0> 0.0030 33 H5 1.9737 1.2409 3.3785 H 1 <0> 0.0264 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0933 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3174 36 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3173 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 27 1 5 3 4 1 6 3 5 1 7 3 22 1 8 5 6 1 9 5 17 1 10 5 32 1 11 6 7 1 12 6 12 1 13 6 33 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 1 18 9 34 1 19 10 35 1 20 11 36 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 27 28 1 34 28 29 2 35 28 30 1 36 28 31 1 @MOLECULE ZINC26751905 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1908 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0348 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1591 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0446 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1536 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1769 7 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0669 8 H3 2.1775 0.0187 1.2307 H 1 <0> 0.0394 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0735 10 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5605 11 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5198 12 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.6873 13 P1 2.1015 3.9105 3.6711 P.3 1 <0> 2.1645 14 O4 1.5224 3.4689 5.0582 O.2 1 <0> -1.1874 15 O5 3.6528 3.6925 3.6595 O.3 1 <0> -1.2279 16 O6 1.7853 5.4262 3.4318 O.3 1 <0> -1.1966 17 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.6800 18 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1879 19 O8 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2238 20 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2251 21 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1911 22 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.6894 23 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1644 24 O12 -3.0152 3.4347 0.0886 O.2 1 <0> -1.2185 25 O13 -2.8720 3.6096 2.6369 O.3 1 <0> -1.1878 26 O14 -1.7686 5.3904 1.1684 O.3 1 <0> -1.2052 27 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7205 28 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2249 29 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1316 30 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1189 31 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8854 32 H4 0.0259 -0.0175 2.5003 H 1 <0> 0.0068 33 H5 1.9737 1.2409 3.3785 H 1 <0> 0.0346 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.1013 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3325 36 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3195 37 H9 -2.3209 0.9185 -4.1816 H 1 <0> 0.3807 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 27 1 5 3 4 1 6 3 5 1 7 3 22 1 8 5 6 1 9 5 17 1 10 5 32 1 11 6 7 1 12 6 12 1 13 6 33 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 1 18 9 34 1 19 10 35 1 20 11 36 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 27 28 1 34 28 29 2 35 28 30 1 36 28 31 1 37 31 37 1 @MOLECULE ZINC26751905 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1798 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0341 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1725 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0561 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1491 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1819 7 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0623 8 H3 2.1775 0.0187 1.2307 H 1 <0> 0.0422 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0769 10 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5435 11 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5253 12 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.7000 13 P1 2.1015 3.9105 3.6711 P.3 1 <0> 2.1635 14 O4 1.5224 3.4689 5.0582 O.2 1 <0> -1.1854 15 O5 3.6528 3.6925 3.6595 O.3 1 <0> -1.2228 16 O6 1.7853 5.4262 3.4318 O.3 1 <0> -1.2042 17 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.6917 18 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1825 19 O8 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2186 20 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2212 21 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1912 22 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.6903 23 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1922 24 O12 -3.0027 3.4407 0.1052 O.2 1 <0> -1.1126 25 O13 -2.8615 3.6132 2.6183 O.3 1 <0> -1.0991 26 O14 -1.7592 5.4326 1.1651 O.3 1 <0> -0.8860 27 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7290 28 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1747 29 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2125 30 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.2042 31 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2015 32 H4 0.0259 -0.0175 2.5003 H 1 <0> 0.0223 33 H5 1.9737 1.2409 3.3785 H 1 <0> 0.0377 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0878 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3255 36 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3240 37 H9 -2.5342 6.0109 1.1689 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 27 1 5 3 4 1 6 3 5 1 7 3 22 1 8 5 6 1 9 5 17 1 10 5 32 1 11 6 7 1 12 6 12 1 13 6 33 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 1 18 9 34 1 19 10 35 1 20 11 36 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 26 37 1 34 27 28 1 35 28 29 2 36 28 30 1 37 28 31 1 @MOLECULE ZINC01600115 23 24 0 0 0 SMALL USER_CHARGES (3S)-3,6-dihydroxy-1-methyl-2,3-dihydroindol-1-ium-5-one @ATOM 1 C1 2.0389 5.8565 0.0134 C.3 1 <0> 0.0261 2 N1 3.0096 4.7594 -0.0021 N.pl3 1 <0> -0.4215 3 C2 2.6794 3.4996 -0.0052 C.2 1 <0> 0.3672 4 C3 1.3407 2.8728 0.0047 C.2 1 <0> -0.3027 5 C4 1.2211 1.5316 -0.0014 C.2 1 <0> 0.2301 6 C5 2.4235 0.6788 -0.0114 C.2 1 <0> 0.3887 7 O1 2.3131 -0.5331 -0.0118 O.2 1 <0> -0.3252 8 C6 3.7552 1.2980 -0.0265 C.2 1 <0> -0.0369 9 C7 3.8738 2.6326 -0.0213 C.2 1 <0> -0.1180 10 C8 5.0794 3.5470 -0.0284 C.3 1 <0> 0.1434 11 H1 5.7875 3.3499 -0.8468 H 1 <0> 0.1287 12 C9 4.4584 4.9551 -0.0152 C.3 1 <0> 0.0226 13 O2 5.8805 3.3388 1.1365 O.3 1 <0> -0.5835 14 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4455 15 H2 1.0193 5.4438 0.0211 H 1 <0> 0.1149 16 H3 2.1755 6.4796 -0.8827 H 1 <0> 0.1212 17 H4 2.1931 6.4698 0.9135 H 1 <0> 0.1205 18 H5 0.4387 3.5023 0.0171 H 1 <0> 0.1774 19 H6 4.6553 0.6659 -0.0421 H 1 <0> 0.1987 20 H7 4.7436 5.5226 -0.9133 H 1 <0> 0.1388 21 H8 4.7611 5.5135 0.8829 H 1 <0> 0.1399 22 H9 -0.9096 1.5972 0.0193 H 1 <0> 0.4723 23 H10 6.7980 3.9271 1.2854 H 1 <0> 0.4428 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 12 1 6 2 3 1 7 3 9 1 8 3 4 2 9 4 5 1 10 4 18 1 11 5 6 1 12 5 14 2 13 6 7 2 14 6 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 12 20 1 22 12 21 1 23 13 23 1 24 14 22 1 @MOLECULE ZINC05422109 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3532 0.0095 C.ar 1 <0> -0.0954 2 C2 1.1608 2.1033 0.0023 C.ar 1 <0> -0.1480 3 C3 2.3829 1.5129 -0.0130 C.ar 1 <0> -0.0523 4 C4 2.4765 0.1045 -0.0216 C.ar 1 <0> 0.0184 5 C5 1.2387 -0.6843 -0.0135 C.ar 1 <0> 0.1235 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1075 7 N1 1.2919 -2.0120 -0.0216 N.ar 1 <0> -0.4788 8 C7 2.4738 -2.6202 -0.0371 C.ar 1 <0> 0.1712 9 C8 2.5688 -4.0276 -0.0466 C.ar 1 <0> -0.2736 10 C9 3.7909 -4.6201 -0.0629 C.ar 1 <0> 0.0115 11 C10 4.9688 -3.8748 -0.0701 C.ar 1 <0> -0.3380 12 C11 4.9528 -2.5123 -0.0612 C.ar 1 <0> 0.3180 13 O1 6.1172 -1.8140 -0.0681 O.3 1 <0> -0.6580 14 C12 3.7107 -1.8301 -0.0451 C.ar 1 <0> 0.0413 15 N2 3.6575 -0.5041 -0.0370 N.ar 1 <0> -0.3620 16 H1 -0.9666 1.8661 0.0259 H 1 <0> 0.1218 17 H2 1.0976 3.1814 0.0087 H 1 <0> 0.1219 18 H3 3.2781 2.1170 -0.0190 H 1 <0> 0.1300 19 H4 -0.9238 -0.5601 0.0079 H 1 <0> 0.1290 20 H5 1.6735 -4.6316 -0.0407 H 1 <0> 0.1138 21 H6 3.8517 -5.6983 -0.0701 H 1 <0> 0.1056 22 H7 5.9179 -4.3902 -0.0827 H 1 <0> 0.1077 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 15 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 19 1 13 7 8 ar 14 8 14 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 22 1 22 12 13 1 23 12 14 ar 24 14 15 ar @MOLECULE ZINC16052168 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1722 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0301 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1572 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0389 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1649 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1910 7 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0953 8 H3 2.1536 0.0321 -1.2676 H 1 <0> 0.0438 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1474 10 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7523 11 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1862 12 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2259 13 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1878 14 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.2241 15 O5 3.4794 1.6166 -1.2718 O.3 1 <0> -0.5397 16 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7378 17 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1895 18 O7 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2186 19 O8 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2167 20 O9 3.2259 1.3284 -5.9923 O.3 1 <0> -1.2161 21 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7493 22 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1739 23 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2159 24 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1934 25 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.2185 26 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7461 27 P4 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1752 28 O15 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.2203 29 O16 -2.8959 3.6230 0.1386 O.3 1 <0> -1.1883 30 O17 -1.7925 5.4039 -1.3298 O.3 1 <0> -1.2179 31 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7108 32 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.2067 33 O19 -2.2860 -0.4483 1.6008 O.2 1 <0> -1.2374 34 O20 -0.1361 -0.2499 2.9734 O.3 1 <0> -1.2127 35 O21 -2.0639 1.3839 3.3725 O.3 1 <0> -1.2177 36 H4 -0.5637 1.4603 -3.3734 H 1 <0> 0.0420 37 H5 1.3840 2.7187 -2.4952 H 1 <0> 0.0466 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0492 39 H7 4.0086 1.3342 -0.5133 H 1 <0> 0.3372 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 21 1 10 5 36 1 11 6 7 1 12 6 16 1 13 6 37 1 14 7 8 1 15 7 9 1 16 7 15 1 17 9 10 1 18 9 38 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 39 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 20 1 28 21 22 1 29 22 23 2 30 22 24 1 31 22 25 1 32 26 27 1 33 27 28 2 34 27 29 1 35 27 30 1 36 31 32 1 37 32 33 2 38 32 34 1 39 32 35 1 @MOLECULE ZINC16052168 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1692 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0329 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1539 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0482 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1628 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1944 7 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0937 8 H3 2.1536 0.0321 -1.2676 H 1 <0> 0.0533 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1459 10 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7475 11 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1806 12 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2248 13 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1827 14 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.2186 15 O5 3.4794 1.6166 -1.2718 O.3 1 <0> -0.5524 16 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7316 17 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.2100 18 O7 1.5806 3.1274 -5.2771 O.2 1 <0> -1.1223 19 O8 3.8371 2.9775 -4.1587 O.3 1 <0> -1.1183 20 O9 3.2409 1.3053 -6.0257 O.3 1 <0> -0.8833 21 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7467 22 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1741 23 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2081 24 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.2048 25 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.2103 26 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7471 27 P4 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1680 28 O15 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.2175 29 O16 -2.8959 3.6230 0.1386 O.3 1 <0> -1.1824 30 O17 -1.7925 5.4039 -1.3298 O.3 1 <0> -1.2137 31 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7065 32 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.2019 33 O19 -2.2860 -0.4483 1.6008 O.2 1 <0> -1.2345 34 O20 -0.1361 -0.2499 2.9734 O.3 1 <0> -1.2097 35 O21 -2.0639 1.3839 3.3725 O.3 1 <0> -1.2127 36 H4 -0.5637 1.4603 -3.3734 H 1 <0> 0.0463 37 H5 1.3840 2.7187 -2.4952 H 1 <0> 0.0642 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0530 39 H7 4.0086 1.3342 -0.5133 H 1 <0> 0.3515 40 H8 3.6267 1.8413 -6.7320 H 1 <0> 0.3719 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 21 1 10 5 36 1 11 6 7 1 12 6 16 1 13 6 37 1 14 7 8 1 15 7 9 1 16 7 15 1 17 9 10 1 18 9 38 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 39 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 20 1 28 20 40 1 29 21 22 1 30 22 23 2 31 22 24 1 32 22 25 1 33 26 27 1 34 27 28 2 35 27 29 1 36 27 30 1 37 31 32 1 38 32 33 2 39 32 34 1 40 32 35 1 @MOLECULE ZINC16052168 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1774 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0499 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1564 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0435 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1612 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1453 7 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0971 8 H3 2.1536 0.0321 -1.2676 H 1 <0> 0.0475 9 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1854 10 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7484 11 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1893 12 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2158 13 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.2013 14 O4 3.5377 1.2814 3.3184 O.3 1 <0> -1.2210 15 O5 3.4794 1.6166 -1.2718 O.3 1 <0> -0.5394 16 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7410 17 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1780 18 O7 1.5651 3.1410 -5.2840 O.2 1 <0> -1.2110 19 O8 3.8534 2.9889 -4.1499 O.3 1 <0> -1.2143 20 O9 3.2259 1.3284 -5.9923 O.3 1 <0> -1.2066 21 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7507 22 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1674 23 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2132 24 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1882 25 O13 -0.5970 -2.7287 -3.2958 O.3 1 <0> -1.2145 26 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7436 27 P4 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1757 28 O15 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.2126 29 O16 -2.8959 3.6230 0.1386 O.3 1 <0> -1.1998 30 O17 -1.7925 5.4039 -1.3298 O.3 1 <0> -1.2096 31 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.7079 32 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.2314 33 O19 -2.2723 -0.4345 1.6104 O.2 1 <0> -1.1416 34 O20 -0.1521 -0.2388 2.9639 O.3 1 <0> -1.1163 35 O21 -2.0852 1.4070 3.4024 O.3 1 <0> -0.8749 36 H4 -0.5637 1.4603 -3.3734 H 1 <0> 0.0483 37 H5 1.3840 2.7187 -2.4952 H 1 <0> 0.0524 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0555 39 H7 3.9940 1.3425 -2.0433 H 1 <0> 0.3468 40 H8 -2.4825 0.8708 4.1022 H 1 <0> 0.3634 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 1 31 1 5 3 4 1 6 3 5 1 7 3 26 1 8 5 6 1 9 5 21 1 10 5 36 1 11 6 7 1 12 6 16 1 13 6 37 1 14 7 8 1 15 7 9 1 16 7 15 1 17 9 10 1 18 9 38 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 15 39 1 24 16 17 1 25 17 18 2 26 17 19 1 27 17 20 1 28 21 22 1 29 22 23 2 30 22 24 1 31 22 25 1 32 26 27 1 33 27 28 2 34 27 29 1 35 27 30 1 36 31 32 1 37 32 33 2 38 32 34 1 39 32 35 1 40 35 40 1 @MOLECULE ZINC33949373 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1332 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0483 3 C3 -1.4160 -0.5365 0.0680 C.3 1 <0> -0.1028 4 C4 -2.0822 0.0897 1.3045 C.3 1 <0> -0.1203 5 C5 -1.3003 -0.2219 2.5765 C.3 1 <0> -0.0686 6 H1 -1.3254 -1.2984 2.7455 H 1 <0> 0.0666 7 C6 0.1633 0.2225 2.4660 C.3 1 <0> -0.0734 8 H2 0.2182 1.3029 2.3327 H 1 <0> 0.0881 9 C7 0.7517 -0.5262 1.2575 C.3 1 <0> -0.0811 10 H3 0.6156 -1.6025 1.3624 H 1 <0> 0.0776 11 C8 2.2062 -0.1878 0.9133 C.3 1 <0> -0.1477 12 C9 2.3055 -0.5702 -0.5889 C.3 1 <0> 0.0718 13 H4 2.7004 -1.5808 -0.6924 H 1 <0> 0.0582 14 C10 0.8644 -0.5020 -1.1532 C.3 1 <0> 0.1481 15 C11 0.4033 -1.8913 -1.5985 C.3 1 <0> -0.1774 16 O1 0.8040 0.4151 -2.2474 O.3 1 <0> -0.5379 17 O2 3.1471 0.3576 -1.2766 O.3 1 <0> -0.5545 18 C12 0.8894 -0.1872 3.7508 C.3 1 <0> -0.1132 19 C13 0.2484 0.5442 4.9277 C.3 1 <0> -0.1179 20 C14 -1.2288 0.1590 5.0593 C.3 1 <0> -0.0634 21 H5 -1.3111 -0.9020 5.2950 H 1 <0> 0.0752 22 C15 -1.9585 0.4759 3.7713 C.3 1 <0> -0.0402 23 C16 -3.4007 -0.0553 3.8581 C.3 1 <0> -0.0341 24 C17 -4.0121 0.3799 5.1623 C.2 1 <0> -0.2331 25 C18 -5.3114 0.3941 5.5148 C.2 1 <0> 0.0584 26 N1 -5.3869 0.8613 6.7810 N.pl3 1 <0> -0.4843 27 N2 -4.0836 1.1436 7.2172 N.2 1 <0> -0.2908 28 H6 -6.1993 0.9806 7.2973 H 1 <0> 0.4391 29 C19 -3.2618 0.8562 6.2495 C.2 1 <0> 0.0902 30 C20 -1.8090 0.9922 6.2157 C.3 1 <0> -0.0467 31 C21 -1.9616 1.9893 3.5467 C.3 1 <0> -0.1463 32 H7 1.0039 1.9031 0.0027 H 1 <0> 0.0563 33 H8 -0.5459 1.8868 -0.8726 H 1 <0> 0.0582 34 H9 -0.5289 1.8773 0.9072 H 1 <0> 0.0610 35 H10 -1.9615 -0.2513 -0.8315 H 1 <0> 0.0655 36 H11 -1.4005 -1.6221 0.1649 H 1 <0> 0.0636 37 H12 -2.1331 1.1705 1.1731 H 1 <0> 0.0714 38 H13 -3.0938 -0.3044 1.4024 H 1 <0> 0.0640 39 H14 2.3984 0.8758 1.0541 H 1 <0> 0.0817 40 H15 2.8933 -0.7875 1.5102 H 1 <0> 0.0676 41 H16 -0.6355 -1.8419 -1.9251 H 1 <0> 0.0715 42 H17 1.0276 -2.2342 -2.4236 H 1 <0> 0.0578 43 H18 0.4891 -2.5874 -0.7642 H 1 <0> 0.0668 44 H19 1.3337 0.1507 -3.0120 H 1 <0> 0.3748 45 H20 4.0575 0.3787 -0.9513 H 1 <0> 0.3772 46 H21 0.7979 -1.2637 3.8954 H 1 <0> 0.0617 47 H22 1.9420 0.0866 3.6793 H 1 <0> 0.0628 48 H23 0.7727 0.2778 5.8455 H 1 <0> 0.0623 49 H24 0.3268 1.6197 4.7686 H 1 <0> 0.0658 50 H25 -3.9862 0.3445 3.0302 H 1 <0> 0.0712 51 H26 -3.3914 -1.1439 3.8050 H 1 <0> 0.0679 52 H27 -6.1429 0.0874 4.8976 H 1 <0> 0.1740 53 H28 -1.3972 0.6396 7.1613 H 1 <0> 0.0796 54 H29 -1.5517 2.0418 6.0735 H 1 <0> 0.0866 55 H30 -2.5206 2.2210 2.6401 H 1 <0> 0.0566 56 H31 -2.4305 2.4820 4.3985 H 1 <0> 0.0565 57 H32 -0.9360 2.3431 3.4417 H 1 <0> 0.0595 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 9 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 22 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 18 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 39 1 24 11 40 1 25 12 13 1 26 12 14 1 27 12 17 1 28 14 15 1 29 14 16 1 30 15 41 1 31 15 42 1 32 15 43 1 33 16 44 1 34 17 45 1 35 18 19 1 36 18 46 1 37 18 47 1 38 19 20 1 39 19 48 1 40 19 49 1 41 20 21 1 42 20 30 1 43 20 22 1 44 22 23 1 45 22 31 1 46 23 50 1 47 23 51 1 48 23 24 1 49 24 29 1 50 24 25 2 51 25 52 1 52 25 26 1 53 26 27 1 54 26 28 1 55 27 29 2 56 29 30 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 @MOLECULE ZINC00120126 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0651 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5167 3 C2 -1.1820 -0.7055 0.0038 C.2 1 <0> 0.3516 4 C3 -1.1499 -2.0729 -0.0042 C.2 1 <0> -0.0983 5 C4 0.0952 -2.7332 -0.0139 C.2 1 <0> 0.5854 6 O1 0.1467 -3.9507 -0.0216 O.2 1 <0> -0.5015 7 N2 1.2295 -2.0027 -0.0150 N.am 1 <0> -0.5489 8 C5 1.1785 -0.6585 -0.0127 C.2 1 <0> 0.7098 9 O2 2.2148 -0.0223 -0.0192 O.2 1 <0> -0.5204 10 C6 2.5287 -2.6797 -0.0250 C.3 1 <0> 0.0814 11 N3 -2.4765 -2.5166 0.0002 N.am 1 <0> -0.5934 12 H1 -2.7714 -3.4406 -0.0036 H 1 <0> 0.4477 13 C7 -3.2709 -1.4272 0.0107 C.2 1 <0> 0.6827 14 O3 -4.4880 -1.4393 0.0174 O.2 1 <0> -0.5361 15 N4 -2.4992 -0.3236 0.0129 N.am 1 <0> -0.6095 16 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1163 17 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0837 18 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0839 19 H5 2.3760 -3.7590 -0.0305 H 1 <0> 0.1067 20 H6 3.0842 -2.3868 -0.9160 H 1 <0> 0.0844 21 H7 3.0925 -2.3971 0.8640 H 1 <0> 0.0844 22 H8 -2.8219 0.5911 0.0202 H 1 <0> 0.4419 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 8 am 6 2 3 1 7 3 15 1 8 3 4 2 9 4 5 1 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 am 14 7 10 1 15 8 9 2 16 10 19 1 17 10 20 1 18 10 21 1 19 11 12 1 20 11 13 am 21 13 14 2 22 13 15 am 23 15 22 1 @MOLECULE ZINC01845978 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1015 2 N1 -0.7213 1.5711 -1.1789 N.am 1 <0> -0.4937 3 C2 -0.9392 2.9098 -1.5210 C.2 1 <0> -0.0962 4 C3 -1.6363 2.9170 -2.6978 C.2 1 <0> 0.3445 5 N2 -1.9865 4.1206 -3.2658 N.am 1 <0> -0.6152 6 C4 -1.6456 5.2778 -2.6681 C.2 1 <0> 0.7185 7 O1 -1.9637 6.3319 -3.1842 O.2 1 <0> -0.5220 8 N3 -0.9601 5.2902 -1.5107 N.am 1 <0> -0.6477 9 H1 -0.7263 6.1371 -1.0997 H 1 <0> 0.4442 10 C5 -0.5949 4.1355 -0.9163 C.2 1 <0> 0.5895 11 O2 0.0264 4.1520 0.1320 O.2 1 <0> -0.4974 12 N4 -1.8391 1.6114 -3.0652 N.am 1 <0> -0.6100 13 C6 -1.2764 0.8083 -2.1422 C.2 1 <0> 0.6765 14 O3 -1.2725 -0.4084 -2.1711 O.2 1 <0> -0.5362 15 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0975 16 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0818 17 H4 -0.5229 1.4373 0.9048 H 1 <0> 0.0818 18 H5 -2.3074 1.3150 -3.8614 H 1 <0> 0.4424 19 H6 -2.4806 4.1353 -4.1003 H 1 <0> 0.4402 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 13 am 6 2 3 1 7 3 4 2 8 3 10 1 9 4 12 1 10 4 5 1 11 5 6 am 12 5 19 1 13 6 8 am 14 6 7 2 15 8 10 am 16 8 9 1 17 10 11 2 18 12 13 am 19 12 18 1 20 13 14 2 @MOLECULE ZINC02584391 18 19 0 0 0 SMALL USER_CHARGES 8-hydroxy-9-methyl-3H-purine-2,6-dione @ATOM 1 C1 -2.9921 5.1467 0.1029 C.3 1 <0> 0.1000 2 N1 -2.5375 3.7544 0.0687 N.am 1 <0> -0.4917 3 C2 -1.2423 3.3312 0.0319 C.2 1 <0> 0.3902 4 C3 -1.2818 1.9448 -0.0227 C.2 1 <0> -0.2480 5 C4 -0.0150 1.2155 -0.0707 C.2 1 <0> 0.5924 6 O1 0.0013 -0.0014 -0.1143 O.3 1 <0> -0.5803 7 N2 1.1363 1.9215 -0.0655 N.am 1 <0> -0.6902 8 H1 2.1019 1.3994 -0.1379 H 1 <0> 0.4248 9 C5 1.1228 3.2627 0.0273 C.2 1 <0> 0.6614 10 O2 2.1813 3.8611 0.0283 O.2 1 <0> -0.5973 11 N3 -0.0220 3.9683 0.0385 N.2 1 <0> -0.6510 12 N4 -2.5886 1.5736 -0.0181 N.am 1 <0> -0.5361 13 C6 -3.3353 2.6442 0.0522 C.2 1 <0> 0.5928 14 O3 -4.6898 2.6537 0.0725 O.2 1 <0> -0.6618 15 H2 -2.1200 5.8171 0.1093 H 1 <0> 0.0956 16 H3 -3.5904 5.3148 1.0105 H 1 <0> 0.0713 17 H4 -3.6072 5.3535 -0.7853 H 1 <0> 0.0707 18 H5 -3.0561 0.5788 -0.0618 H 1 <0> 0.4571 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 13 am 6 2 3 1 7 3 4 1 8 3 11 2 9 4 12 1 10 4 5 2 11 5 6 1 12 5 7 1 13 7 8 1 14 7 9 am 15 9 10 2 16 9 11 1 17 12 18 1 18 12 13 am 19 13 14 2 @MOLECULE ZINC13282319 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0667 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> 0.0202 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4798 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1777 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5745 6 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0341 7 C5 2.7000 3.4183 1.1763 C.3 1 <0> 0.0857 8 H1 3.5101 2.6910 1.1234 H 1 <0> 0.0955 9 C6 3.2705 4.8115 1.1088 C.2 1 <0> 0.4897 10 O1 2.6999 5.7317 1.6693 O.co2 1 <0> -0.6946 11 O2 4.3026 5.0184 0.4937 O.co2 1 <0> -0.6812 12 N3 1.9731 3.2488 2.4370 N.am 1 <0> -0.6741 13 C7 2.6365 2.8921 3.5546 C.2 1 <0> 0.5088 14 O3 3.8352 2.7114 3.5167 O.2 1 <0> -0.5428 15 C8 1.8889 2.7177 4.8514 C.3 1 <0> -0.1725 16 C9 2.8689 2.3142 5.9549 C.3 1 <0> 0.0075 17 N4 2.1401 2.1443 7.2189 N.4 1 <0> -0.6357 18 H2 -0.8922 1.9965 0.0253 H 1 <0> 0.1746 19 H3 1.6529 -1.4057 -0.0218 H 1 <0> 0.2046 20 H4 2.2605 3.4145 -0.9326 H 1 <0> 0.0938 21 H5 0.8868 3.8690 0.1039 H 1 <0> 0.0787 22 H6 1.0144 3.3933 2.4673 H 1 <0> 0.3922 23 H7 1.4048 3.6565 5.1208 H 1 <0> 0.1137 24 H8 1.1339 1.9403 4.7338 H 1 <0> 0.1070 25 H9 3.3529 1.3755 5.6855 H 1 <0> 0.1414 26 H10 3.6238 3.0916 6.0724 H 1 <0> 0.1443 27 H11 1.6920 3.0132 7.4683 H 1 <0> 0.4340 28 H12 1.4412 1.4246 7.1101 H 1 <0> 0.4314 29 H13 2.7864 1.8782 7.9467 H 1 <0> 0.4382 30 H14 -0.7708 -0.5902 0.0065 H 1 <0> 0.4169 @BOND 1 1 5 1 2 1 2 2 3 1 18 1 4 2 3 1 5 2 6 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 30 1 10 6 7 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 13 am 19 12 22 1 20 13 14 2 21 13 15 1 22 15 16 1 23 15 23 1 24 15 24 1 25 16 17 1 26 16 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE ZINC38212689 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3290 0.0093 C.2 1 <0> 0.1994 2 C2 1.1555 2.0282 0.0019 C.2 1 <0> -0.2330 3 C3 2.3710 1.3162 -0.0135 C.2 1 <0> 0.5306 4 O1 3.4384 1.9074 -0.0202 O.2 1 <0> -0.5821 5 N1 2.3312 -0.0334 -0.0204 N.am 1 <0> -0.6540 6 H1 3.1558 -0.5442 -0.0307 H 1 <0> 0.4023 7 C4 1.1331 -0.6738 -0.0124 C.2 1 <0> 0.6064 8 O2 1.1036 -2.0228 -0.0194 O.3 1 <0> -0.6639 9 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.6106 10 F1 1.1499 3.3792 0.0088 F 1 <0> -0.1461 11 H2 -0.9587 1.8557 0.0257 H 1 <0> 0.1510 @BOND 1 1 9 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 1 10 7 8 1 11 7 9 2 @MOLECULE ZINC22116391 24 23 0 0 0 SMALL USER_CHARGES [(2R,3R,4R)-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate @ATOM 1 C1 -2.1599 1.8867 1.5861 C.3 1 <0> 0.1276 2 C2 -2.5509 2.5125 2.9263 C.3 1 <0> 0.1324 3 H1 -1.8697 2.1939 3.7291 H 1 <0> 0.0632 4 C3 -4.0012 2.1518 3.2539 C.3 1 <0> 0.1021 5 H2 -4.6825 2.4703 2.4511 H 1 <0> 0.0746 6 C4 -4.3922 2.7777 4.5942 C.3 1 <0> 0.0219 7 H3 -3.7233 2.4536 5.4051 H 1 <0> 0.0964 8 C5 -5.8207 2.4224 4.9168 C.2 1 <0> 0.3088 9 O1 -6.6421 3.2956 5.0620 O.2 1 <0> -0.4416 10 O2 -4.2614 4.1983 4.5127 O.3 1 <0> -0.5691 11 O3 -4.1319 0.7311 3.3354 O.3 1 <0> -0.5766 12 O4 -2.4201 3.9332 2.8448 O.3 1 <0> -0.5685 13 O5 -0.7733 2.1250 1.3355 O.3 1 <0> -0.7264 14 P1 -0.0198 1.6058 0.0109 P.3 1 <0> 2.2041 15 O6 -0.7356 2.0960 -1.1881 O.2 1 <0> -1.0983 16 O7 0.0021 -0.0041 0.0020 O.3 1 <0> -0.9450 17 O8 1.4907 2.1630 -0.0006 O.3 1 <0> -1.1002 18 H4 -2.3455 0.8030 1.6194 H 1 <0> 0.0656 19 H5 -2.7605 2.3370 0.7820 H 1 <0> 0.0593 20 H6 -6.1152 1.3676 5.0200 H 1 <0> 0.1034 21 H7 -4.5001 4.8236 5.3857 H 1 <0> 0.4181 22 H8 -5.1092 0.2809 3.5639 H 1 <0> 0.4033 23 H9 -2.6588 4.5585 3.7177 H 1 <0> 0.3991 24 H10 0.4779 -0.5431 -0.8305 H 1 <0> 0.4459 @BOND 1 1 2 1 2 1 13 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 1 12 6 8 1 13 6 10 1 14 8 9 2 15 8 20 1 16 10 21 1 17 11 22 1 18 12 23 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 24 1 @MOLECULE ZINC12496591 64 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1378 0.8717 -1.3743 C.3 1 <0> -0.1286 2 C2 1.1392 1.4277 -0.6905 C.3 1 <0> -0.1211 3 C3 2.2496 0.6026 -1.3877 C.3 1 <0> 0.1220 4 H1 2.4967 1.0403 -2.3549 H 1 <0> 0.0886 5 N1 1.6669 -0.7398 -1.5657 N.am 1 <0> -0.5990 6 C4 0.2016 -0.6196 -1.5800 C.3 1 <0> 0.0941 7 C5 2.3622 -1.8871 -1.6949 C.2 1 <0> 0.5334 8 O1 3.5701 -1.8797 -1.5858 O.2 1 <0> -0.5140 9 C6 1.6388 -3.1792 -1.9748 C.3 1 <0> 0.1376 10 H2 0.8212 -2.9942 -2.6715 H 1 <0> 0.1101 11 C7 1.0775 -3.7429 -0.6679 C.3 1 <0> -0.1102 12 C8 0.2157 -4.9704 -0.9704 C.3 1 <0> -0.1314 13 C9 -0.3372 -5.5256 0.3169 C.2 1 <0> 0.5124 14 O2 -0.0684 -4.9921 1.3723 O.2 1 <0> -0.5412 15 N2 -1.1304 -6.6151 0.2952 N.am 1 <0> -0.8578 16 N3 2.5719 -4.1440 -2.5619 N.am 1 <0> -0.7141 17 C10 2.1085 -5.1409 -3.3416 C.2 1 <0> 0.5124 18 O3 0.9191 -5.2393 -3.5572 O.2 1 <0> -0.5228 19 C11 3.0684 -6.1334 -3.9455 C.3 1 <0> 0.0447 20 N4 2.3212 -7.1122 -4.7465 N.3 1 <0> -0.8328 21 C12 3.4768 0.5328 -0.5158 C.2 1 <0> 0.5140 22 O4 3.5733 -0.3339 0.3271 O.2 1 <0> -0.5116 23 N5 4.4671 1.4334 -0.6727 N.am 1 <0> -0.6997 24 C13 5.6601 1.3655 0.1749 C.3 1 <0> 0.0816 25 H3 5.8970 0.3227 0.3858 H 1 <0> 0.0841 26 C14 6.8382 2.0197 -0.5496 C.3 1 <0> -0.1056 27 C15 7.1830 1.2075 -1.7995 C.3 1 <0> -0.1300 28 C16 8.3612 1.8617 -2.5239 C.3 1 <0> 0.0904 29 N6 8.6913 1.0840 -3.7208 N.pl3 1 <0> -0.6869 30 C17 9.7186 1.4805 -4.5323 C.cat 1 <0> 0.7372 31 N7 10.0187 0.7734 -5.6204 N.pl3 1 <0> -0.8005 32 N8 10.4188 2.5737 -4.2343 N.pl3 1 <0> -0.7948 33 C18 5.3992 2.0931 1.4686 C.2 1 <0> 0.4882 34 O5 5.9608 1.7388 2.4911 O.co2 1 <0> -0.6895 35 O6 4.6266 3.0359 1.4927 O.co2 1 <0> -0.6867 36 H4 -1.0042 0.9837 -0.7225 H 1 <0> 0.0903 37 H5 -0.3080 1.3641 -2.3318 H 1 <0> 0.0803 38 H6 1.2585 2.4922 -0.8922 H 1 <0> 0.0952 39 H7 1.1238 1.2341 0.3821 H 1 <0> 0.0888 40 H8 -0.2268 -1.2122 -0.7716 H 1 <0> 0.0766 41 H9 -0.1889 -0.9599 -2.5391 H 1 <0> 0.0747 42 H10 1.9002 -4.0291 -0.0126 H 1 <0> 0.0835 43 H11 0.4688 -2.9838 -0.1765 H 1 <0> 0.0865 44 H12 -0.6070 -4.6841 -1.6257 H 1 <0> 0.1001 45 H13 0.8243 -5.7294 -1.4618 H 1 <0> 0.0982 46 H14 -1.3453 -7.0418 -0.5490 H 1 <0> 0.4023 47 H15 -1.4862 -6.9724 1.1238 H 1 <0> 0.4001 48 H16 3.5232 -4.0653 -2.3894 H 1 <0> 0.4105 49 H17 3.7797 -5.6089 -4.5836 H 1 <0> 0.0566 50 H18 3.6058 -6.6494 -3.1499 H 1 <0> 0.1041 51 H19 1.7635 -6.6528 -5.4508 H 1 <0> 0.3511 52 H20 4.3899 2.1266 -1.3468 H 1 <0> 0.3864 53 H21 6.5681 3.0352 -0.8392 H 1 <0> 0.0720 54 H22 7.7021 2.0489 0.1145 H 1 <0> 0.0828 55 H23 7.4531 0.1920 -1.5099 H 1 <0> 0.0807 56 H24 6.3191 1.1783 -2.4635 H 1 <0> 0.0782 57 H25 8.0911 2.8772 -2.8136 H 1 <0> 0.0930 58 H26 9.2251 1.8909 -1.8599 H 1 <0> 0.0941 59 H27 8.1814 0.2879 -3.9377 H 1 <0> 0.4352 60 H28 9.5088 -0.0227 -5.8374 H 1 <0> 0.4393 61 H29 10.2002 3.0886 -3.4419 H 1 <0> 0.4414 62 H30 11.1473 2.8549 -4.8098 H 1 <0> 0.4376 63 H31 10.7472 1.0546 -6.1958 H 1 <0> 0.4378 64 H32 2.9430 -7.7892 -5.1624 H 1 <0> 0.3499 @BOND 1 1 6 1 2 1 2 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 5 1 10 3 21 1 11 5 6 1 12 5 7 am 13 6 40 1 14 6 41 1 15 7 8 2 16 7 9 1 17 9 10 1 18 9 11 1 19 9 16 1 20 11 12 1 21 11 42 1 22 11 43 1 23 12 13 1 24 12 44 1 25 12 45 1 26 13 14 2 27 13 15 am 28 15 46 1 29 15 47 1 30 16 17 am 31 16 48 1 32 17 18 2 33 17 19 1 34 19 20 1 35 19 49 1 36 19 50 1 37 20 51 1 38 20 64 1 39 21 22 2 40 21 23 am 41 23 24 1 42 23 52 1 43 24 25 1 44 24 26 1 45 24 33 1 46 26 27 1 47 26 53 1 48 26 54 1 49 27 28 1 50 27 55 1 51 27 56 1 52 28 29 1 53 28 57 1 54 28 58 1 55 29 30 1 56 29 59 1 57 30 31 2 58 30 32 1 59 31 60 1 60 31 63 1 61 32 61 1 62 32 62 1 63 33 34 2 64 33 35 1 @MOLECULE ZINC13508043 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1836 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0290 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1789 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0439 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0791 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1425 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0610 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1426 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0299 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0882 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5388 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7374 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1752 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.1949 15 O4 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2167 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2047 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7468 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1735 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.1926 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2136 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2075 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5284 23 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.7301 24 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1700 25 O12 -3.0152 3.4347 0.0886 O.2 1 <0> -1.1905 26 O13 -2.8720 3.6096 2.6369 O.3 1 <0> -1.2101 27 O14 -1.7686 5.3904 1.1685 O.3 1 <0> -1.2103 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7227 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1839 30 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2084 31 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.2184 32 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2056 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0311 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0585 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3530 36 H8 -0.2424 1.2490 4.5078 H 1 <0> 0.3536 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 @MOLECULE ZINC13508043 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1892 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0473 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1761 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0483 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0793 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1380 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0634 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1418 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0336 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0854 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5520 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7327 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1688 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.1897 15 O4 4.8254 -0.1655 -0.1344 O.3 1 <0> -1.2154 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.1986 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7424 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1674 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.1893 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2102 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2021 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5275 23 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.7277 24 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1685 25 O12 -3.0152 3.4347 0.0886 O.2 1 <0> -1.2002 26 O13 -2.8720 3.6096 2.6369 O.3 1 <0> -1.2015 27 O14 -1.7686 5.3904 1.1685 O.3 1 <0> -1.2028 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7220 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2244 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1170 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1278 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8862 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0347 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0676 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3668 36 H8 -0.2424 1.2490 4.5078 H 1 <0> 0.3621 37 H9 -2.3209 0.9185 -4.1816 H 1 <0> 0.3823 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 @MOLECULE ZINC13779018 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1622 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0738 3 H1 0.4501 -0.3665 0.9272 H 1 <0> 0.1320 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4457 5 O1 -1.8299 -0.8975 -1.1801 O.2 1 <0> -0.5041 6 O2 -2.1938 -0.5750 0.9756 O.3 1 <0> -0.5011 7 N1 0.7922 -0.4768 -1.1426 N.3 1 <0> -0.8119 8 N2 1.3557 2.0329 0.0000 N.pl3 1 <0> -0.4321 9 C4 2.1974 2.0610 -1.0502 C.2 1 <0> 0.6249 10 N3 3.3406 2.5899 -0.6626 N.2 1 <0> -0.6311 11 C5 3.2828 2.9177 0.6282 C.2 1 <0> 0.5998 12 O3 4.1822 3.4265 1.2753 O.2 1 <0> -0.4634 13 O4 2.0627 2.5981 1.0944 O.3 1 <0> -0.1103 14 O5 1.9169 1.6204 -2.2941 O.3 1 <0> -0.4110 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1177 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1297 17 H4 -3.0795 -0.9232 0.8045 H 1 <0> 0.4131 18 H5 0.8750 -1.4823 -1.1342 H 1 <0> 0.3592 19 H6 0.3968 -0.1538 -2.0130 H 1 <0> 0.3617 20 H7 2.6463 1.7214 -2.9209 H 1 <0> 0.4452 @BOND 1 1 2 1 2 1 8 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 6 17 1 11 7 18 1 12 7 19 1 13 8 13 1 14 8 9 1 15 9 10 2 16 9 14 1 17 10 11 1 18 11 12 2 19 11 13 1 20 14 20 1 @MOLECULE ZINC02123545 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.2983 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1866 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5269 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6931 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5097 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6593 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4311 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5516 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5207 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3072 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1278 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0350 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0904 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0505 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0925 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0904 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.0997 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3317 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1459 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7542 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2114 22 O5 7.5668 -0.6726 -3.9152 O.2 1 <0> -1.1064 23 O6 7.3778 1.4045 -5.4276 O.3 1 <0> -0.8966 24 O7 9.2291 1.2061 -3.6469 O.3 1 <0> -1.1056 25 O8 6.6472 2.7789 1.4397 O.3 1 <0> -0.5369 26 O9 4.2230 2.8660 2.2235 O.3 1 <0> -0.5436 27 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1740 28 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1811 29 H8 7.8078 1.3841 -1.0728 H 1 <0> 0.0759 30 H9 6.5681 0.1429 -1.3740 H 1 <0> 0.0690 31 H10 6.6849 2.6869 2.4016 H 1 <0> 0.3775 32 H11 4.7042 2.7287 3.0509 H 1 <0> 0.3842 33 H12 7.9166 1.0292 -6.1375 H 1 <0> 0.4147 @BOND 1 1 8 1 2 1 2 2 3 1 27 1 4 2 3 1 5 2 28 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 29 1 27 19 30 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 23 33 1 33 25 31 1 34 26 32 1 @MOLECULE ZINC00967473 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0229 1.8381 0.0121 C.3 1 <0> -0.0182 2 C2 1.4944 2.1601 -0.0006 C.3 1 <0> -0.0007 3 H1 1.8289 2.2799 -1.0311 H 1 <0> 0.0439 4 N1 2.2551 1.0684 0.6353 N.3 1 <0> -0.6518 5 C3 1.8286 -0.2488 0.0733 C.3 1 <0> 0.1072 6 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.3301 7 C4 1.7384 3.4412 0.7545 C.2 1 <0> 0.5072 8 O1 2.3077 3.4146 1.8323 O.co2 1 <0> -0.6680 9 O2 1.3666 4.5044 0.2876 O.co2 1 <0> -0.6949 10 H2 -0.4968 2.2187 0.9170 H 1 <0> 0.0961 11 H3 -0.5139 2.2284 -0.8793 H 1 <0> 0.0974 12 H4 2.2448 -0.4069 -0.9216 H 1 <0> 0.0562 13 H5 2.0913 -1.0675 0.7433 H 1 <0> 0.1072 14 H6 3.2482 1.2056 0.5215 H 1 <0> 0.3483 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 1 9 4 14 1 10 5 6 1 11 5 12 1 12 5 13 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC62592054 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1666 2 C2 -0.7472 2.0020 -1.2106 C.2 1 <0> 0.2269 3 N1 -1.7387 2.8003 -1.0819 N.2 1 <0> -0.7258 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5000 5 O1 -0.5263 -0.6159 -0.9107 O.co2 1 <0> -0.6976 6 O2 0.5469 -0.6113 0.9080 O.co2 1 <0> -0.6975 7 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0830 8 H2 -0.4327 1.6858 -2.1942 H 1 <0> 0.0775 9 H3 -2.2078 3.1217 -1.8677 H 1 <0> 0.3215 10 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0786 @BOND 1 1 4 1 2 1 7 1 3 1 10 1 4 1 2 1 5 2 8 1 6 2 3 2 7 3 9 1 8 4 5 2 9 4 6 1 @MOLECULE ZINC12496598 76 76 0 0 0 SMALL USER_CHARGES (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid @ATOM 1 C1 1.3535 -1.6752 -5.1485 C.3 1 <0> -0.1377 2 C2 0.8908 -0.4501 -4.3573 C.3 1 <0> 0.1344 3 H1 1.6548 -0.1313 -3.6330 H 1 <0> 0.0542 4 C3 -0.4361 -0.7629 -3.6627 C.3 1 <0> 0.0347 5 H2 -0.3128 -1.5663 -2.9215 H 1 <0> 0.1076 6 C4 -0.9534 0.4796 -2.9848 C.2 1 <0> 0.5108 7 O1 -1.8188 1.1439 -3.5147 O.2 1 <0> -0.5398 8 N1 -0.4544 0.8526 -1.7897 N.am 1 <0> -0.5968 9 C5 0.5088 0.0857 -0.9861 C.3 1 <0> 0.0912 10 C6 0.8129 0.9112 0.2817 C.3 1 <0> -0.1338 11 C7 0.4326 2.3555 -0.1475 C.3 1 <0> -0.1170 12 C8 -0.7834 2.0976 -1.0720 C.3 1 <0> 0.1204 13 H3 -1.7394 1.9932 -0.5380 H 1 <0> 0.0999 14 C9 -0.9552 3.2347 -2.0459 C.2 1 <0> 0.5264 15 O2 -0.4376 3.1783 -3.1413 O.2 1 <0> -0.5390 16 N2 -1.6839 4.3143 -1.6997 N.am 1 <0> -0.7202 17 C10 -1.8509 5.4197 -2.6465 C.3 1 <0> 0.1441 18 H4 -0.9098 5.5214 -3.2068 H 1 <0> 0.1045 19 C11 -3.0195 5.1146 -3.5858 C.3 1 <0> -0.1219 20 C12 -2.6789 3.8945 -4.4439 C.3 1 <0> -0.1433 21 C13 -3.8475 3.5894 -5.3832 C.3 1 <0> 0.1008 22 N3 -3.5214 2.4212 -6.2049 N.pl3 1 <0> -0.6678 23 C14 -3.3863 2.5490 -7.4950 C.cat 1 <0> 0.7348 24 N4 -3.6748 3.7490 -8.1007 N.pl3 1 <0> -0.8583 25 N5 -2.9555 1.4839 -8.2499 N.pl3 1 <0> -0.8524 26 C15 -2.1340 6.6914 -1.8891 C.2 1 <0> 0.5118 27 O3 -2.1907 6.6759 -0.6777 O.2 1 <0> -0.5342 28 N6 -2.3242 7.8460 -2.5579 N.am 1 <0> -0.7042 29 C16 -2.5994 9.0822 -1.8217 C.3 1 <0> 0.1042 30 H5 -2.0355 9.0386 -0.8782 H 1 <0> 0.0904 31 C17 -2.1686 10.2844 -2.6644 C.3 1 <0> -0.1075 32 C18 -0.6507 10.2560 -2.8548 C.3 1 <0> -0.1168 33 C19 -0.2199 11.4582 -3.6975 C.3 1 <0> -0.1520 34 C20 1.2979 11.4299 -3.8879 C.3 1 <0> -0.0033 35 N7 1.7115 12.5841 -4.6970 N.4 1 <0> -0.6874 36 C21 -4.0751 9.1757 -1.5307 C.2 1 <0> 0.4544 37 O4 -4.8204 8.2995 -1.9005 O.co2 1 <0> -0.6268 38 O5 -4.5615 10.2323 -0.8608 O.co2 1 <0> -0.7571 39 N8 -1.4141 -1.2207 -4.6586 N.3 1 <0> -0.7878 40 O6 0.7136 0.6532 -5.2480 O.3 1 <0> -0.5969 41 H6 2.3075 -1.4503 -5.6479 H 1 <0> 0.0601 42 H7 0.5958 -1.9316 -5.9036 H 1 <0> 0.0773 43 H8 1.4898 -2.5245 -4.4628 H 1 <0> 0.0711 44 H9 0.0698 -0.8863 -0.7167 H 1 <0> 0.0770 45 H10 1.4270 -0.0759 -1.5699 H 1 <0> 0.0734 46 H11 0.1991 0.5412 1.1161 H 1 <0> 0.0858 47 H12 1.8780 0.8113 0.5376 H 1 <0> 0.0920 48 H13 0.1814 2.9488 0.7441 H 1 <0> 0.0994 49 H14 1.2831 2.8191 -0.6688 H 1 <0> 0.0851 50 H15 -2.1533 4.3654 -0.7062 H 1 <0> 0.4374 51 H16 -3.9218 4.9053 -2.9925 H 1 <0> 0.0820 52 H17 -3.2022 5.9818 -4.2375 H 1 <0> 0.0769 53 H18 -1.7766 4.1039 -5.0372 H 1 <0> 0.0717 54 H19 -2.4962 3.0274 -3.7922 H 1 <0> 0.1213 55 H20 -4.7498 3.3800 -4.7899 H 1 <0> 0.1029 56 H21 -4.0302 4.4566 -6.0348 H 1 <0> 0.0826 57 H22 -3.5608 3.8570 -9.1894 H 1 <0> 0.4555 58 H23 -4.0196 4.6011 -7.4966 H 1 <0> 0.4561 59 H24 -2.8415 1.5918 -9.3386 H 1 <0> 0.4582 60 H25 -2.7248 0.5238 -7.7652 H 1 <0> 0.4603 61 H26 -2.2728 7.8600 -3.6566 H 1 <0> 0.4030 62 H27 -2.6623 10.2396 -3.6464 H 1 <0> 0.0650 63 H28 -2.4565 11.2139 -2.1514 H 1 <0> 0.0926 64 H29 -0.1571 10.3008 -1.8728 H 1 <0> 0.0731 65 H30 -0.3628 9.3265 -3.3678 H 1 <0> 0.0678 66 H31 -0.7135 11.4134 -4.6795 H 1 <0> 0.0845 67 H32 -0.5078 12.3877 -3.1845 H 1 <0> 0.0892 68 H33 1.7915 11.4747 -2.9059 H 1 <0> 0.1277 69 H34 1.5858 10.5004 -4.4009 H 1 <0> 0.1246 70 H35 2.8028 12.5637 -4.8339 H 1 <0> 0.4565 71 H36 1.4236 13.5136 -4.1840 H 1 <0> 0.4574 72 H37 -2.3681 -1.4456 -4.1592 H 1 <0> 0.3433 73 H38 0.3816 1.6268 -4.8583 H 1 <0> 0.4095 74 H39 -3.3906 1.4362 -5.7331 H 1 <0> 0.4659 75 H40 1.2179 12.5392 -5.6790 H 1 <0> 0.4539 76 H41 -1.5701 -0.4316 -5.4090 H 1 <0> 0.3375 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 40 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 2 12 6 8 am 13 8 12 1 14 8 9 1 15 9 10 1 16 9 44 1 17 9 45 1 18 10 11 1 19 10 46 1 20 10 47 1 21 11 12 1 22 11 48 1 23 11 49 1 24 12 13 1 25 12 14 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 50 1 30 17 18 1 31 17 19 1 32 17 26 1 33 19 20 1 34 19 51 1 35 19 52 1 36 20 21 1 37 20 53 1 38 20 54 1 39 21 22 1 40 21 55 1 41 21 56 1 42 22 23 2 43 22 74 1 44 23 24 1 45 23 25 1 46 24 57 1 47 24 58 1 48 25 59 1 49 25 60 1 50 26 27 2 51 26 28 am 52 28 29 1 53 28 61 1 54 29 30 1 55 29 31 1 56 29 36 1 57 31 32 1 58 31 62 1 59 31 63 1 60 32 33 1 61 32 64 1 62 32 65 1 63 33 34 1 64 33 66 1 65 33 67 1 66 34 35 1 67 34 68 1 68 34 69 1 69 35 70 1 70 35 71 1 71 35 75 1 72 36 37 2 73 36 38 1 74 39 72 1 75 39 76 1 76 40 73 1 @MOLECULE ZINC04073375 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0923 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0995 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0868 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0971 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0714 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0850 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0858 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0549 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0823 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2872 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1114 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3542 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.7531 14 P1 3.0587 -2.5826 0.2875 P.3 1 <0> 2.2010 15 O3 3.4141 -3.4766 1.4963 O.2 1 <0> -1.1063 16 O4 3.5848 -3.2767 -1.0665 O.3 1 <0> -0.8974 17 O5 3.7310 -1.2014 0.4531 O.3 1 <0> -1.0892 18 O6 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5526 19 O7 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5682 20 O8 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5523 21 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5491 22 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0671 23 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0490 24 H8 -0.2092 -4.2863 2.0604 H 1 <0> 0.3888 25 H9 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3895 26 H10 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3860 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3731 28 H12 4.5409 -3.4202 -1.0891 H 1 <0> 0.4144 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 16 1 23 14 17 1 24 16 28 1 25 18 24 1 26 19 25 1 27 20 26 1 28 21 27 1 @MOLECULE ZINC02584392 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0763 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5122 3 C2 -1.1021 -0.8175 0.0027 C.2 1 <0> 0.3466 4 C3 -0.6598 -2.1118 -0.0064 C.2 1 <0> -0.0987 5 C4 -1.6002 -3.1616 -0.0073 C.2 1 <0> 0.5860 6 O1 -1.2280 -4.3219 -0.0149 O.2 1 <0> -0.4995 7 N2 -2.9170 -2.8680 0.0008 N.am 1 <0> -0.5485 8 C5 -3.3335 -1.5889 0.0096 C.2 1 <0> 0.7141 9 O2 -4.5258 -1.3499 0.0172 O.2 1 <0> -0.5214 10 N3 -2.4555 -0.5683 0.0107 N.am 1 <0> -0.6149 11 C6 -3.9023 -3.9521 -0.0006 C.3 1 <0> 0.0815 12 N4 0.7383 -2.0698 -0.0126 N.am 1 <0> -0.5940 13 H1 1.3343 -2.8351 -0.0198 H 1 <0> 0.4470 14 C7 1.1075 -0.7730 -0.0131 C.2 1 <0> 0.6789 15 O3 2.2538 -0.3638 -0.0224 O.2 1 <0> -0.5367 16 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1104 17 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0853 18 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0855 19 H5 -4.1417 -4.2268 1.0267 H 1 <0> 0.0800 20 H6 -4.8078 -3.6195 -0.5081 H 1 <0> 0.0978 21 H7 -3.4906 -4.8166 -0.5214 H 1 <0> 0.0983 22 H8 -2.7782 0.3464 0.0175 H 1 <0> 0.4383 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 14 am 6 2 3 1 7 3 10 1 8 3 4 2 9 4 5 1 10 4 12 1 11 5 6 2 12 5 7 am 13 7 8 am 14 7 11 1 15 8 9 2 16 8 10 am 17 10 22 1 18 11 19 1 19 11 20 1 20 11 21 1 21 12 13 1 22 12 14 am 23 14 15 2 @MOLECULE ZINC13519459 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0866 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2732 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1868 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5262 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7036 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5487 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6583 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4265 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5584 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5225 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3030 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1105 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1884 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0774 15 H3 -4.3334 -3.7773 -2.4560 H 1 <0> 0.0913 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0879 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1021 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3483 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1367 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7616 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2877 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.0982 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1107 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0975 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.3538 26 O8 -7.7260 3.5827 -1.2386 O.2 1 <0> -1.1048 27 O9 -9.7969 2.5707 -0.2126 O.3 1 <0> -1.1158 28 O10 -7.9428 3.4822 1.3266 O.3 1 <0> -1.0984 29 P3 -8.0683 5.0040 1.8370 P.3 1 <0> 2.2760 30 O11 -9.4345 5.5813 1.4043 O.2 1 <0> -1.1173 31 O12 -7.9535 5.0427 3.4425 O.3 1 <0> -0.9092 32 O13 -6.9327 5.8498 1.2190 O.3 1 <0> -1.1161 33 O14 -4.4235 -5.1300 -0.8812 O.3 1 <0> -0.5525 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0752 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0780 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0745 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1954 38 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0925 39 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1044 40 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0629 41 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0714 42 H13 -4.0363 -5.8900 -1.3369 H 1 <0> 0.3787 43 H14 -8.0208 5.9303 3.8203 H 1 <0> 0.3998 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 31 43 1 44 33 42 1 @MOLECULE ZINC13522720 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1718 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0721 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1340 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3942 5 O1 1.8883 -0.8618 1.1351 O.2 1 <0> -0.4607 6 C4 0.0700 -0.5542 2.4663 C.2 1 <0> -0.0570 7 N1 -1.1771 -0.1703 2.5456 N.2 1 <0> -0.2953 8 C5 -1.8346 -0.1477 3.7058 C.2 1 <0> -0.2202 9 C6 -1.1325 -0.2921 4.9256 C.2 1 <0> 0.4990 10 N2 -1.7957 -0.2842 6.0751 N.2 1 <0> -0.6160 11 C7 -3.1070 -0.1283 6.1043 C.2 1 <0> 0.6925 12 N3 -3.8404 0.0386 4.9706 N.am 1 <0> -0.6609 13 C8 -3.2416 0.0405 3.7591 C.2 1 <0> 0.5862 14 O2 -3.8907 0.1995 2.7407 O.2 1 <0> -0.4933 15 N4 -3.7469 -0.1354 7.3107 N.pl3 1 <0> -0.8004 16 N5 0.2361 -0.4290 4.8818 N.pl3 1 <0> -0.6835 17 C9 0.8128 -1.0560 3.6783 C.3 1 <0> 0.1480 18 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5485 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0583 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0762 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0743 22 H5 -3.2389 -0.2536 8.1285 H 1 <0> 0.4349 23 H6 0.7141 -2.1395 3.7441 H 1 <0> 0.0810 24 H7 1.8662 -0.7881 3.5977 H 1 <0> 0.1121 25 H8 1.5879 -0.1667 -1.2470 H 1 <0> 0.3799 26 H9 0.7970 -0.1281 5.6138 H 1 <0> 0.4217 27 H10 -4.7095 -0.0222 7.3497 H 1 <0> 0.4226 28 H11 -4.8011 0.1570 5.0324 H 1 <0> 0.4204 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 2 9 4 6 1 10 6 17 1 11 6 7 2 12 7 8 1 13 8 13 1 14 8 9 2 15 9 10 1 16 9 16 1 17 10 11 2 18 11 12 1 19 11 15 1 20 12 13 am 21 12 28 1 22 13 14 2 23 15 22 1 24 15 27 1 25 16 17 1 26 16 26 1 27 17 23 1 28 17 24 1 29 18 25 1 @MOLECULE ZINC24433941 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0768 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0491 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0524 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0592 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1798 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0502 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1743 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0378 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0885 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0527 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1476 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0599 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7501 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1415 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1827 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2047 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1889 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5200 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7207 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1660 21 O7 0.7616 5.5056 3.8271 O.2 1 <0> -1.1903 22 O8 2.8921 5.7291 2.4284 O.3 1 <0> -1.2067 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1970 24 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7257 25 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1697 26 O11 -2.4707 5.7595 1.5419 O.2 1 <0> -1.1873 27 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2153 28 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.1965 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5222 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5374 31 H7 3.2571 3.3657 -0.7761 H 1 <0> 0.3531 32 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3331 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3538 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 32 1 33 30 33 1 @MOLECULE ZINC24433941 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0713 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0571 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0550 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0621 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1744 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0593 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1823 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0546 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0876 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0617 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1485 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0633 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7457 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1349 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1810 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.1990 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1828 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5341 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7222 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2104 21 O7 2.8247 5.5462 2.5951 O.2 1 <0> -1.1157 22 O8 1.2437 7.5086 2.0596 O.3 1 <0> -0.8923 23 O9 0.5970 5.6939 3.7703 O.3 1 <0> -1.0939 24 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7291 25 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1657 26 O11 -2.4707 5.7595 1.5419 O.2 1 <0> -1.1948 27 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2056 28 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.1893 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5217 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5391 31 H7 3.2571 3.3657 -0.7761 H 1 <0> 0.3670 32 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3426 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3592 34 H10 1.6312 8.0991 2.7201 H 1 <0> 0.3894 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 22 34 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC24433941 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0765 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0520 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0517 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0632 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1753 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0527 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1726 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0413 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0842 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0633 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1525 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0762 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7481 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1936 15 O2 3.1476 -1.0174 -0.2815 O.2 1 <0> -1.1159 16 O3 3.8202 -0.1951 -2.6285 O.3 1 <0> -0.8954 17 O4 4.5757 1.0506 -0.5037 O.3 1 <0> -1.0930 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5136 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7152 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1585 21 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.1847 22 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2050 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1904 24 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7208 25 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1627 26 O11 -2.4707 5.7595 1.5419 O.2 1 <0> -1.1836 27 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2117 28 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.1907 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5156 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5414 31 H7 3.2571 3.3657 -0.7761 H 1 <0> 0.3470 32 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3355 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3656 34 H10 4.6125 -0.7474 -2.6770 H 1 <0> 0.4006 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 34 1 24 18 31 1 25 19 20 1 26 20 21 2 27 20 22 1 28 20 23 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC04780919 19 20 0 0 0 SMALL USER_CHARGES (2E)-2-(hydroxymethylene)indan-1-one @ATOM 1 C1 0.8198 7.6625 0.0350 C.ar 1 <0> -0.1109 2 C2 2.1999 7.5611 0.0208 C.ar 1 <0> -0.1482 3 C3 2.8051 6.3227 0.0088 C.ar 1 <0> -0.0747 4 C4 2.0232 5.1628 0.0104 C.ar 1 <0> -0.1547 5 C5 0.6337 5.2758 0.0243 C.ar 1 <0> -0.0559 6 C6 0.0391 6.5200 0.0367 C.ar 1 <0> -0.1270 7 C7 0.0552 3.8820 0.0224 C.3 1 <0> 0.0104 8 C8 1.2335 2.9371 0.0061 C.2 1 <0> -0.5026 9 C9 1.1813 1.5909 -0.0055 C.2 1 <0> 0.3156 10 O1 -0.0110 0.9628 0.0032 O.3 1 <0> -0.6897 11 C10 2.4028 3.7341 0.0053 C.2 1 <0> 0.4258 12 O2 3.5438 3.3093 0.0011 O.2 1 <0> -0.5503 13 H1 0.3510 8.6354 0.0447 H 1 <0> 0.1181 14 H2 2.8050 8.4556 0.0195 H 1 <0> 0.1175 15 H3 3.8824 6.2480 -0.0023 H 1 <0> 0.1186 16 H4 -1.0376 6.6029 0.0471 H 1 <0> 0.1179 17 H5 -0.5557 3.7373 0.9257 H 1 <0> 0.0608 18 H6 -0.5729 3.7469 -0.8705 H 1 <0> 0.0609 19 H7 2.1118 1.0045 -0.0221 H 1 <0> 0.0685 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 7 18 1 15 7 8 1 16 8 9 2 17 8 11 1 18 9 19 1 19 9 10 1 20 11 12 2 @MOLECULE ZINC04780919 20 21 0 0 0 SMALL USER_CHARGES (2E)-2-(hydroxymethylene)indan-1-one @ATOM 1 C1 0.8198 7.6625 0.0350 C.ar 1 <0> -0.0777 2 C2 2.1999 7.5611 0.0208 C.ar 1 <0> -0.1349 3 C3 2.8051 6.3227 0.0088 C.ar 1 <0> -0.0464 4 C4 2.0232 5.1628 0.0104 C.ar 1 <0> -0.1757 5 C5 0.6337 5.2758 0.0243 C.ar 1 <0> -0.0458 6 C6 0.0391 6.5200 0.0367 C.ar 1 <0> -0.1168 7 C7 0.0552 3.8820 0.0224 C.3 1 <0> -0.0046 8 C8 1.2335 2.9371 0.0061 C.3 1 <0> -0.4828 9 C9 1.1813 1.5909 -0.0055 C.2 1 <0> 0.1635 10 O1 -0.0110 0.9628 0.0032 O.2 1 <0> -0.5229 11 C10 2.4028 3.7341 0.0053 C.2 1 <0> 0.4488 12 O2 3.5438 3.3093 0.0011 O.2 1 <0> -0.4761 13 H1 0.3510 8.6354 0.0447 H 1 <0> 0.1343 14 H2 2.8050 8.4556 0.0195 H 1 <0> 0.1337 15 H3 3.8824 6.2480 -0.0023 H 1 <0> 0.1315 16 H4 -1.0376 6.6029 0.0471 H 1 <0> 0.1326 17 H5 -0.5557 3.7373 0.9257 H 1 <0> 0.1002 18 H6 -0.5729 3.7469 -0.8705 H 1 <0> 0.1003 19 H7 2.1118 1.0044 -0.0221 H 1 <0> 0.2903 20 H8 1.4016 1.8501 -0.0046 H 1 <0> 0.4489 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 11 1 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 7 18 1 15 7 8 1 16 8 9 1 17 8 11 1 18 8 20 1 19 9 19 1 20 9 10 2 21 11 12 2 @MOLECULE ZINC13519257 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0569 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0538 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0778 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0356 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1652 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0416 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1591 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0367 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1581 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0185 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1766 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0474 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7354 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1830 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2265 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1828 17 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.2140 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7019 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1959 20 O6 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2089 21 O7 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2132 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.2111 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7091 24 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.1981 25 O10 3.7499 3.1192 4.0610 O.2 1 <0> -1.2097 26 O11 1.6267 2.9058 5.4721 O.3 1 <0> -1.2129 27 O12 3.5616 1.2680 5.8168 O.3 1 <0> -1.2135 28 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7252 29 P4 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1729 30 O14 -2.2621 -0.4617 4.0992 O.2 1 <0> -1.2361 31 O15 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1760 32 O16 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2062 33 O17 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5222 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5284 35 H7 -1.2025 3.3994 0.5160 H 1 <0> 0.3356 36 H8 -1.6221 1.2617 -1.2086 H 1 <0> 0.3204 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 33 35 1 36 34 36 1 @MOLECULE ZINC13519257 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0560 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0577 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0781 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0388 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1707 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0589 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1529 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0468 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1587 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0223 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1717 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0499 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7307 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1770 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2235 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1793 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.2086 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.6968 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1898 20 O6 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2074 21 O7 4.8254 -0.1655 -0.1344 O.3 1 <0> -1.2079 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.2055 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7125 24 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.1897 25 O10 3.7499 3.1192 4.0610 O.2 1 <0> -1.1985 26 O11 1.6267 2.9058 5.4721 O.3 1 <0> -1.2204 27 O12 3.5616 1.2680 5.8168 O.3 1 <0> -1.2049 28 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7228 29 P4 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2086 30 O14 -2.2484 -0.4479 4.1087 O.2 1 <0> -1.1438 31 O15 -0.1283 -0.2522 5.4623 O.3 1 <0> -1.0824 32 O16 -2.0613 1.3935 5.9008 O.3 1 <0> -0.8878 33 O17 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5263 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5217 35 H7 -2.4586 0.8573 6.6006 H 1 <0> 0.3823 36 H8 -1.2025 3.3994 0.5160 H 1 <0> 0.3479 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3229 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 32 35 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC13519257 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0544 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0567 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0771 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0452 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1653 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0508 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1652 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0541 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1538 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0291 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1767 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0508 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7308 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1777 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2217 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1815 17 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.2083 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7061 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1865 20 O6 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2149 21 O7 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2011 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.2040 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7107 24 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.2328 25 O10 3.7364 3.1052 4.0706 O.2 1 <0> -1.1167 26 O11 1.6425 2.8948 5.4623 O.3 1 <0> -1.1196 27 O12 3.5834 1.2446 5.8461 O.3 1 <0> -0.8822 28 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7289 29 P4 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1683 30 O14 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2256 31 O15 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1849 32 O16 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1987 33 O17 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5281 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5251 35 H7 3.9940 1.7733 6.5439 H 1 <0> 0.3718 36 H8 -1.2025 3.3994 0.5160 H 1 <0> 0.3456 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3269 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 27 35 1 32 28 29 1 33 29 30 2 34 29 31 1 35 29 32 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC12496598 76 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2534 1.9375 -1.5828 C.3 1 <0> -0.1771 2 C2 0.2259 0.4268 -1.3418 C.3 1 <0> 0.1178 3 H1 0.8876 0.1793 -0.5117 H 1 <0> 0.0575 4 C3 0.6966 -0.2996 -2.6034 C.3 1 <0> 0.0885 5 H2 1.7421 -0.0569 -2.7936 H 1 <0> 0.1105 6 C4 0.5535 -1.7872 -2.4094 C.2 1 <0> 0.5102 7 O1 -0.3985 -2.3715 -2.8819 O.2 1 <0> -0.5178 8 N1 1.4834 -2.4683 -1.7110 N.am 1 <0> -0.6067 9 C5 2.6815 -1.8855 -1.0799 C.3 1 <0> 0.0929 10 C6 3.0497 -2.8709 0.0573 C.3 1 <0> -0.1277 11 C7 2.7121 -4.2382 -0.5938 C.3 1 <0> -0.1278 12 C8 1.4676 -3.9145 -1.4469 C.3 1 <0> 0.1501 13 H3 1.5123 -4.4636 -2.3874 H 1 <0> 0.1029 14 C9 0.2161 -4.2842 -0.6931 C.2 1 <0> 0.3692 15 N2 -0.2359 -5.4917 -0.7460 N.2 1 <0> -0.5866 16 C10 0.5360 -6.5336 -1.4278 C.3 1 <0> 0.1110 17 H4 1.5095 -6.1358 -1.7144 H 1 <0> 0.0848 18 C11 0.7287 -7.7241 -0.4862 C.3 1 <0> -0.0988 19 C12 1.5815 -7.2957 0.7096 C.3 1 <0> -0.1413 20 C13 1.7742 -8.4862 1.6512 C.3 1 <0> 0.0987 21 N3 2.5908 -8.0761 2.7962 N.pl3 1 <0> -0.6907 22 C14 2.8968 -8.9795 3.7766 C.cat 1 <0> 0.7413 23 N4 3.6393 -8.6066 4.8177 N.pl3 1 <0> -0.7938 24 N5 2.4524 -10.2321 3.6903 N.pl3 1 <0> -0.7973 25 C15 -0.2057 -6.9829 -2.6603 C.2 1 <0> 0.3181 26 N6 0.4433 -7.4811 -3.6581 N.2 1 <0> -0.5379 27 C16 1.8827 -7.7291 -3.5453 C.3 1 <0> 0.0177 28 H5 2.2006 -7.5621 -2.5162 H 1 <0> 0.0434 29 C17 2.1838 -9.1753 -3.9439 C.3 1 <0> -0.0908 30 C18 1.4834 -10.1282 -2.9732 C.3 1 <0> -0.1146 31 C19 1.8432 -11.5725 -3.3275 C.3 1 <0> -0.1544 32 C20 1.1427 -12.5254 -2.3568 C.3 1 <0> -0.0079 33 N7 1.4882 -13.9120 -2.6969 N.4 1 <0> -0.6391 34 C21 2.6273 -6.7907 -4.4596 C.2 1 <0> 0.4925 35 O2 3.7524 -6.4215 -4.1692 O.co2 1 <0> -0.6958 36 O3 2.1047 -6.4006 -5.4898 O.co2 1 <0> -0.6603 37 O4 -1.5483 -6.8641 -2.7205 O.3 1 <0> -0.4618 38 O5 -0.4317 -3.3527 0.0369 O.3 1 <0> -0.4479 39 N8 -0.1208 0.1260 -3.7473 N.3 1 <0> -0.8129 40 O6 -1.1069 0.0190 -1.0265 O.3 1 <0> -0.5553 41 H6 1.2700 2.2486 -1.8233 H 1 <0> 0.0651 42 H7 -0.4082 2.1851 -2.4129 H 1 <0> 0.0814 43 H8 -0.0819 2.4550 -0.6840 H 1 <0> 0.0553 44 H9 3.4955 -1.8178 -1.8016 H 1 <0> 0.0780 45 H10 2.4538 -0.9014 -0.6702 H 1 <0> 0.0823 46 H11 4.1098 -2.8060 0.3025 H 1 <0> 0.0911 47 H12 2.4347 -2.6961 0.9401 H 1 <0> 0.0793 48 H13 3.5355 -4.5805 -1.2207 H 1 <0> 0.0996 49 H14 2.4722 -4.9795 0.1684 H 1 <0> 0.0760 50 H15 -0.2432 -8.0699 -0.1341 H 1 <0> 0.0860 51 H16 1.2302 -8.5317 -1.0195 H 1 <0> 0.0778 52 H17 2.5534 -6.9500 0.3575 H 1 <0> 0.0844 53 H18 1.0800 -6.4882 1.2429 H 1 <0> 0.0896 54 H19 0.8023 -8.8320 2.0033 H 1 <0> 0.0937 55 H20 2.2758 -9.2938 1.1179 H 1 <0> 0.0885 56 H21 2.9145 -7.1638 2.8591 H 1 <0> 0.4376 57 H22 3.9630 -7.6943 4.8806 H 1 <0> 0.4424 58 H23 1.9117 -10.5037 2.9321 H 1 <0> 0.4368 59 H24 2.6694 -10.8728 4.3855 H 1 <0> 0.4396 60 H25 1.8214 -9.3563 -4.9558 H 1 <0> 0.0758 61 H26 3.2598 -9.3457 -3.9074 H 1 <0> 0.0694 62 H27 1.8071 -9.9124 -1.9550 H 1 <0> 0.0607 63 H28 0.4042 -9.9939 -3.0474 H 1 <0> 0.0764 64 H29 1.5194 -11.7883 -4.3456 H 1 <0> 0.0920 65 H30 2.9223 -11.7067 -3.2532 H 1 <0> 0.0875 66 H31 1.4665 -12.3096 -1.3386 H 1 <0> 0.1264 67 H32 0.0636 -12.3911 -2.4310 H 1 <0> 0.1337 68 H33 1.1885 -14.1118 -3.6395 H 1 <0> 0.4383 69 H34 2.4872 -14.0363 -2.6282 H 1 <0> 0.4345 70 H35 -1.9342 -7.1785 -3.5495 H 1 <0> 0.3975 71 H36 -1.2228 -3.6836 0.4839 H 1 <0> 0.3998 72 H37 0.2114 -0.2906 -4.6041 H 1 <0> 0.3477 73 H38 -1.4707 0.4407 -0.2361 H 1 <0> 0.3780 74 H39 3.8563 -9.2472 5.5129 H 1 <0> 0.4408 75 H40 1.0263 -14.5405 -2.0568 H 1 <0> 0.4350 76 H41 -1.0950 -0.0881 -3.5951 H 1 <0> 0.3593 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 40 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 2 12 6 8 am 13 8 12 1 14 8 9 1 15 9 10 1 16 9 44 1 17 9 45 1 18 10 11 1 19 10 46 1 20 10 47 1 21 11 12 1 22 11 48 1 23 11 49 1 24 12 13 1 25 12 14 1 26 14 15 2 27 14 38 1 28 15 16 1 29 16 17 1 30 16 18 1 31 16 25 1 32 18 19 1 33 18 50 1 34 18 51 1 35 19 20 1 36 19 52 1 37 19 53 1 38 20 21 1 39 20 54 1 40 20 55 1 41 21 22 1 42 21 56 1 43 22 23 2 44 22 24 1 45 23 57 1 46 23 74 1 47 24 58 1 48 24 59 1 49 25 26 2 50 25 37 1 51 26 27 1 52 27 28 1 53 27 29 1 54 27 34 1 55 29 30 1 56 29 60 1 57 29 61 1 58 30 31 1 59 30 62 1 60 30 63 1 61 31 32 1 62 31 64 1 63 31 65 1 64 32 33 1 65 32 66 1 66 32 67 1 67 33 68 1 68 33 69 1 69 33 75 1 70 34 35 2 71 34 36 1 72 37 70 1 73 38 71 1 74 39 72 1 75 39 76 1 76 40 73 1 @MOLECULE ZINC12496598 76 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2168 1.7191 2.4997 C.3 1 <0> -0.1766 2 C2 0.3511 0.2393 2.1347 C.3 1 <0> 0.1150 3 H1 0.7249 -0.3148 2.9957 H 1 <0> 0.0613 4 C3 1.3290 0.0887 0.9676 C.3 1 <0> 0.0874 5 H2 2.3244 0.3988 1.2853 H 1 <0> 0.1118 6 C4 1.3682 -1.3522 0.5280 C.2 1 <0> 0.5192 7 O1 0.7373 -1.7066 -0.4453 O.2 1 <0> -0.5418 8 N1 2.1044 -2.2470 1.2163 N.am 1 <0> -0.6078 9 C5 2.9104 -1.9553 2.4158 C.3 1 <0> 0.0928 10 C6 3.0261 -3.3116 3.1553 C.3 1 <0> -0.1360 11 C7 3.1505 -4.3036 1.9688 C.3 1 <0> -0.1214 12 C8 2.2315 -3.6770 0.8992 C.3 1 <0> 0.2106 13 H3 2.6775 -3.7996 -0.0878 H 1 <0> 0.1116 14 C9 0.8753 -4.3329 0.9370 C.2 1 <0> 0.3592 15 N2 0.6581 -5.4054 0.2531 N.2 1 <0> -0.5713 16 C10 -0.6217 -6.1073 0.3783 C.3 1 <0> 0.1005 17 H4 -1.2983 -5.5211 1.0002 H 1 <0> 0.0671 18 C11 -1.2383 -6.2951 -1.0093 C.3 1 <0> -0.0954 19 C12 -1.5681 -4.9272 -1.6102 C.3 1 <0> -0.1392 20 C13 -2.1846 -5.1150 -2.9979 C.3 1 <0> 0.1018 21 N3 -2.5004 -3.8053 -3.5732 N.pl3 1 <0> -0.6879 22 C14 -3.0639 -3.7225 -4.8169 C.cat 1 <0> 0.7404 23 N4 -3.3510 -2.5317 -5.3400 N.pl3 1 <0> -0.7938 24 N5 -3.3254 -4.8326 -5.5048 N.pl3 1 <0> -0.7988 25 C15 -0.3956 -7.4548 1.0140 C.2 1 <0> 0.3190 26 N6 -1.3476 -8.0258 1.6718 N.2 1 <0> -0.5347 27 C16 -2.6841 -7.4263 1.6948 C.3 1 <0> 0.0164 28 H5 -2.7177 -6.5867 1.0006 H 1 <0> 0.0437 29 C17 -3.7198 -8.4731 1.2795 C.3 1 <0> -0.0902 30 C18 -3.4485 -8.9160 -0.1596 C.3 1 <0> -0.1148 31 C19 -4.5268 -9.9082 -0.5997 C.3 1 <0> -0.1543 32 C20 -4.2555 -10.3511 -2.0389 C.3 1 <0> -0.0078 33 N7 -5.2909 -11.3038 -2.4615 N.4 1 <0> -0.6391 34 C21 -2.9925 -6.9395 3.0873 C.2 1 <0> 0.4918 35 O2 -3.7270 -5.9799 3.2489 O.co2 1 <0> -0.6934 36 O3 -2.5074 -7.5052 4.0522 O.co2 1 <0> -0.6616 37 O4 0.8023 -8.0642 0.8954 O.3 1 <0> -0.4604 38 O5 -0.1118 -3.7988 1.6858 O.3 1 <0> -0.4989 39 N8 0.8880 0.9306 -0.1525 N.3 1 <0> -0.8106 40 O6 -0.9267 -0.2755 1.7550 O.3 1 <0> -0.5608 41 H6 1.1914 2.1118 2.7893 H 1 <0> 0.0657 42 H7 -0.1570 2.2732 1.6387 H 1 <0> 0.0787 43 H8 -0.4799 1.8264 3.3311 H 1 <0> 0.0577 44 H9 3.8981 -1.5934 2.1302 H 1 <0> 0.0795 45 H10 2.4040 -1.2226 3.0441 H 1 <0> 0.0819 46 H11 3.9168 -3.3395 3.7830 H 1 <0> 0.0949 47 H12 2.1301 -3.5144 3.7419 H 1 <0> 0.0828 48 H13 4.1804 -4.3551 1.6155 H 1 <0> 0.0950 49 H14 2.7894 -5.2920 2.2531 H 1 <0> 0.0923 50 H15 -0.5295 -6.8141 -1.6546 H 1 <0> 0.0867 51 H16 -2.1513 -6.8844 -0.9245 H 1 <0> 0.0759 52 H17 -2.2769 -4.4083 -0.9649 H 1 <0> 0.0801 53 H18 -0.6550 -4.3379 -1.6950 H 1 <0> 0.0945 54 H19 -1.4758 -5.6340 -3.6432 H 1 <0> 0.0920 55 H20 -3.0976 -5.7043 -2.9131 H 1 <0> 0.0860 56 H21 -2.3099 -2.9968 -3.0723 H 1 <0> 0.4404 57 H22 -3.1605 -1.7232 -4.8391 H 1 <0> 0.4429 58 H23 -3.1163 -5.6998 -5.1239 H 1 <0> 0.4359 59 H24 -3.7250 -4.7739 -6.3868 H 1 <0> 0.4389 60 H25 -3.6521 -9.3347 1.9437 H 1 <0> 0.0762 61 H26 -4.7187 -8.0418 1.3447 H 1 <0> 0.0698 62 H27 -3.4650 -8.0464 -0.8166 H 1 <0> 0.0611 63 H28 -2.4706 -9.3943 -0.2144 H 1 <0> 0.0764 64 H29 -4.5104 -10.7778 0.0572 H 1 <0> 0.0920 65 H30 -5.5048 -9.4300 -0.5450 H 1 <0> 0.0875 66 H31 -4.2720 -9.4815 -2.6959 H 1 <0> 0.1265 67 H32 -3.2776 -10.8294 -2.0936 H 1 <0> 0.1338 68 H33 -5.2756 -12.1087 -1.8533 H 1 <0> 0.4381 69 H34 -6.1961 -10.8611 -2.4108 H 1 <0> 0.4346 70 H35 0.8518 -8.9236 1.3360 H 1 <0> 0.3976 71 H36 -0.9202 -4.3290 1.7070 H 1 <0> 0.3945 72 H37 1.5515 0.8986 -0.9120 H 1 <0> 0.3428 73 H38 -1.5980 -0.2124 2.4482 H 1 <0> 0.3837 74 H39 -3.7505 -2.4729 -6.2220 H 1 <0> 0.4400 75 H40 -5.1119 -11.5958 -3.4106 H 1 <0> 0.4351 76 H41 -0.0331 0.6627 -0.4655 H 1 <0> 0.3555 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 40 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 2 12 6 8 am 13 8 12 1 14 8 9 1 15 9 10 1 16 9 44 1 17 9 45 1 18 10 11 1 19 10 46 1 20 10 47 1 21 11 12 1 22 11 48 1 23 11 49 1 24 12 13 1 25 12 14 1 26 14 15 2 27 14 38 1 28 15 16 1 29 16 17 1 30 16 18 1 31 16 25 1 32 18 19 1 33 18 50 1 34 18 51 1 35 19 20 1 36 19 52 1 37 19 53 1 38 20 21 1 39 20 54 1 40 20 55 1 41 21 22 1 42 21 56 1 43 22 23 2 44 22 24 1 45 23 57 1 46 23 74 1 47 24 58 1 48 24 59 1 49 25 26 2 50 25 37 1 51 26 27 1 52 27 28 1 53 27 29 1 54 27 34 1 55 29 30 1 56 29 60 1 57 29 61 1 58 30 31 1 59 30 62 1 60 30 63 1 61 31 32 1 62 31 64 1 63 31 65 1 64 32 33 1 65 32 66 1 66 32 67 1 67 33 68 1 68 33 69 1 69 33 75 1 70 34 35 2 71 34 36 1 72 37 70 1 73 38 71 1 74 39 72 1 75 39 76 1 76 40 73 1 @MOLECULE ZINC12494956 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3098 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1903 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5270 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6894 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.4968 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6600 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4297 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5543 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5324 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2919 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1171 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> -0.1885 13 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0813 14 H3 6.3002 0.7833 0.9749 H 1 <0> 0.0878 15 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0884 16 H4 5.9431 3.1028 -0.9322 H 1 <0> 0.0967 17 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3346 18 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1421 19 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7639 20 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2886 21 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.1001 22 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1098 23 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0979 24 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.3534 25 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.1051 26 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.1155 27 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -1.0986 28 P3 8.6523 3.6451 -8.8879 P.3 1 <0> 2.2760 29 O11 9.0711 2.5977 -9.9437 O.2 1 <0> -1.1171 30 O12 7.5754 4.6544 -9.5311 O.3 1 <0> -0.9090 31 O13 9.8952 4.4410 -8.4309 O.3 1 <0> -1.1166 32 O14 6.6472 2.7789 1.4397 O.3 1 <0> -0.5498 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1698 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1788 35 H7 4.2680 2.6194 1.9952 H 1 <0> 0.0928 36 H8 4.1051 0.8618 1.6866 H 1 <0> 0.0923 37 H9 7.8078 1.3841 -1.0728 H 1 <0> 0.0749 38 H10 6.5681 0.1429 -1.3740 H 1 <0> 0.0616 39 H11 6.6849 2.6869 2.4016 H 1 <0> 0.3760 40 H12 7.9022 5.1400 -10.3008 H 1 <0> 0.3996 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 30 40 1 41 32 39 1 @MOLECULE ZINC12494830 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0959 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0462 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1704 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0343 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1676 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1659 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0436 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0945 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0511 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1104 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7668 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1522 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1903 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.2022 15 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.2004 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5366 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7245 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1699 19 O7 3.7500 3.1192 4.0610 O.2 1 <0> -1.2275 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.1782 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2070 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7082 23 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2010 24 O11 -2.2621 -0.4617 4.0992 O.2 1 <0> -1.2169 25 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2097 26 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2119 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7292 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1757 29 O15 -3.2594 3.0326 2.5088 O.2 1 <0> -1.1896 30 O16 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2172 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2091 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5244 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0365 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0547 35 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3386 36 H8 -0.3044 1.2838 -1.9862 H 1 <0> 0.3412 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 36 1 @MOLECULE ZINC12494830 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0947 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0554 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1772 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0515 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1614 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1677 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0470 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0895 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0590 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1104 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7625 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1462 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1890 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1967 15 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1945 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5385 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7199 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1645 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2226 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.1769 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2013 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7120 23 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1912 24 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2226 25 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1977 26 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2046 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7271 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2091 29 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.0964 30 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1215 31 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8884 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5372 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0466 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0582 35 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3441 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3804 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3556 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 36 1 37 32 37 1 @MOLECULE ZINC12494830 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0969 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0493 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1666 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0444 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1741 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1656 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0529 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0941 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0600 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1064 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7626 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1458 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1869 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1984 15 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.1947 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5419 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7282 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1602 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2147 20 O8 1.6267 2.9058 5.4722 O.3 1 <0> -1.1865 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1991 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7104 23 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2385 24 O11 -0.1706 -0.4262 5.2823 O.2 1 <0> -1.1245 25 O12 -1.8310 1.3959 6.0308 O.3 1 <0> -0.8809 26 O13 -2.4272 -0.2763 4.1639 O.3 1 <0> -1.1182 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7327 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1721 29 O15 -3.2594 3.0326 2.5088 O.2 1 <0> -1.1972 30 O16 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2076 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2020 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5231 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0541 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0575 35 H7 2.6217 -0.7034 0.4575 H 1 <0> 0.3484 36 H8 -0.3044 1.2838 -1.9862 H 1 <0> 0.3503 37 H9 -2.2167 0.8599 6.7372 H 1 <0> 0.3723 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 25 37 1 33 27 28 1 34 28 29 2 35 28 30 1 36 28 31 1 37 32 36 1 @MOLECULE ZINC12494830 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0922 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0570 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1680 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0384 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1640 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1625 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0480 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0936 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0567 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1123 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7615 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1880 13 O2 1.6044 3.1140 -2.7788 O.2 1 <0> -1.0967 14 O3 3.8610 2.9641 -1.6604 O.3 1 <0> -1.1072 15 O4 3.2648 1.2918 -3.5274 O.3 1 <0> -0.8960 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5265 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7193 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1633 19 O7 3.7500 3.1192 4.0610 O.2 1 <0> -1.2261 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.1726 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2009 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7032 23 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1947 24 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2136 25 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2061 26 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2064 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7240 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1690 29 O15 -3.2594 3.0326 2.5088 O.2 1 <0> -1.1841 30 O16 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2158 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2028 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5161 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0392 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0719 35 H7 3.6505 1.8279 -4.2337 H 1 <0> 0.3941 36 H8 2.6217 -0.7034 0.4575 H 1 <0> 0.3347 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3313 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 15 35 1 24 16 36 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 27 28 1 34 28 29 2 35 28 30 1 36 28 31 1 37 32 37 1 @MOLECULE ZINC13542645 30 32 0 0 0 SMALL USER_CHARGES 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1104 2 C2 1.3203 -0.4252 -0.0128 C.ar 1 <0> -0.4089 3 C3 1.9878 -1.7327 -0.0258 C.ar 1 <0> 0.5485 4 O1 1.3470 -2.7721 -0.0254 O.3 1 <0> -0.5904 5 N1 3.3318 -1.7410 -0.0383 N.ar 1 <0> -0.6778 6 C4 4.0143 -0.6184 -0.0388 C.ar 1 <0> 0.3851 7 N2 3.4572 0.5786 -0.0274 N.ar 1 <0> -0.6509 8 C5 2.1425 0.7334 -0.0144 C.ar 1 <0> 0.3787 9 N3 1.3020 1.8154 -0.0006 N.pl3 1 <0> -0.3966 10 N4 -0.0161 1.3391 0.0094 N.2 1 <0> -0.3194 11 C6 1.7094 3.2226 0.0030 C.3 1 <0> 0.3547 12 H1 2.6090 3.2724 0.6341 H 1 <0> 0.1110 13 C7 1.8891 3.7342 -1.4435 C.3 1 <0> 0.0969 14 H2 1.4243 3.1030 -2.2153 H 1 <0> 0.0832 15 C8 1.3654 5.1871 -1.3956 C.3 1 <0> 0.0693 16 H3 0.5888 5.4207 -2.1388 H 1 <0> 0.0762 17 C9 0.9313 5.3814 0.0741 C.3 1 <0> 0.0492 18 H4 1.6984 5.8486 0.7092 H 1 <0> 0.0919 19 O2 0.6625 4.0477 0.5589 O.3 1 <0> -0.3371 20 C10 -0.3326 6.2403 0.1495 C.3 1 <0> 0.0911 21 O3 -0.6898 6.4430 1.5182 O.3 1 <0> -0.5905 22 O4 2.4057 6.1058 -1.7361 O.3 1 <0> -0.5817 23 O5 3.2688 3.7113 -1.8149 O.3 1 <0> -0.5625 24 H5 -0.8657 -0.6469 0.0065 H 1 <0> 0.1720 25 H6 5.0926 -0.6781 -0.0487 H 1 <0> 0.1656 26 H7 -0.1439 7.2130 -0.3281 H 1 <0> 0.0548 27 H8 -1.1550 5.7291 -0.3723 H 1 <0> 0.0537 28 H9 -1.5778 7.0405 1.7722 H 1 <0> 0.4079 29 H10 2.2019 7.1867 -1.7507 H 1 <0> 0.4070 30 H11 3.5741 4.0450 -2.8176 H 1 <0> 0.4083 @BOND 1 1 10 2 2 1 2 1 3 1 24 1 4 2 8 ar 5 2 3 ar 6 3 4 1 7 3 5 ar 8 5 6 ar 9 6 7 ar 10 6 25 1 11 7 8 ar 12 8 9 1 13 9 10 1 14 9 11 1 15 11 12 1 16 11 19 1 17 11 13 1 18 13 14 1 19 13 15 1 20 13 23 1 21 15 16 1 22 15 17 1 23 15 22 1 24 17 18 1 25 17 19 1 26 17 20 1 27 20 21 1 28 20 26 1 29 20 27 1 30 21 28 1 31 22 29 1 32 23 30 1 @MOLECULE ZINC05127810 11 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3786 0.0096 C.2 1 <0> -0.3581 2 C2 -1.2439 2.0334 0.0190 C.2 1 <0> 0.2004 3 N1 -2.3637 1.3337 0.0205 N.2 1 <0> -0.5606 4 C3 -2.3446 0.0019 0.0132 C.2 1 <0> 0.5077 5 N2 -1.1832 -0.6786 0.0040 N.pl3 1 <0> -0.5971 6 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4684 7 O1 1.1734 -0.6746 -0.0128 O.3 1 <0> -0.6583 8 S1 -3.8238 -0.8600 0.0161 S.2 1 <0> -0.7140 9 H1 0.9056 1.9405 0.0038 H 1 <0> 0.1386 10 H2 -1.2807 3.1127 0.0254 H 1 <0> 0.1571 11 H3 -1.1894 -1.6486 -0.0009 H 1 <0> 0.4160 @BOND 1 1 6 2 2 1 9 1 3 1 2 1 4 2 3 2 5 2 10 1 6 3 4 1 7 4 8 2 8 4 5 1 9 5 11 1 10 5 6 1 11 6 7 1 @MOLECULE ZINC00968328 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0943 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6139 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1321 4 C3 -1.4105 -1.0203 1.7205 C.3 1 <0> 0.0409 5 O1 -2.0465 -1.8923 0.7840 O.3 1 <0> -0.2838 6 C4 -3.3348 -2.2400 1.0412 C.ar 1 <0> 0.1410 7 C5 -3.9756 -1.7474 2.1688 C.ar 1 <0> -0.2122 8 C6 -5.2854 -2.1021 2.4278 C.ar 1 <0> -0.0601 9 C7 -5.9575 -2.9475 1.5646 C.ar 1 <0> -0.1420 10 C8 -5.3210 -3.4402 0.4404 C.ar 1 <0> -0.0675 11 C9 -4.0133 -3.0837 0.1736 C.ar 1 <0> -0.1507 12 C10 -7.3862 -3.3331 1.8499 C.3 1 <0> -0.0487 13 C11 -8.3282 -2.3252 1.1885 C.3 1 <0> -0.0704 14 H1 -8.1156 -2.2277 0.1239 H 1 <0> 0.1610 15 C12 -9.7865 -2.6882 1.4311 C.2 1 <0> 0.5301 16 O2 -10.2728 -3.7226 1.0268 O.2 1 <0> -0.4577 17 N2 -10.4863 -1.7976 2.1136 N.am 1 <0> -0.6898 18 C13 -9.9701 -0.6427 2.5734 C.2 1 <0> 0.5614 19 O3 -10.5320 0.2306 3.2056 O.2 1 <0> -0.4177 20 S1 -8.2649 -0.6922 2.0368 S.3 1 <0> -0.1442 21 C14 0.0000 -0.6925 -1.2055 C.ar 1 <0> 0.4042 22 C15 0.0901 0.0128 -2.4015 C.ar 1 <0> -0.2403 23 C16 0.0870 -0.6849 -3.5956 C.ar 1 <0> -0.0375 24 C17 -0.0066 -2.0699 -3.5538 C.ar 1 <0> -0.2346 25 C18 -0.0930 -2.7051 -2.3314 C.ar 1 <0> 0.1463 26 N3 -0.0823 -2.0140 -1.2072 N.ar 1 <0> -0.5187 27 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0542 28 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0704 29 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0700 30 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.0964 31 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.0938 32 H7 -1.3961 -1.4911 2.7035 H 1 <0> 0.0688 33 H8 -1.9619 -0.0816 1.7754 H 1 <0> 0.0592 34 H9 -3.4507 -1.0876 2.8437 H 1 <0> 0.1266 35 H10 -5.7846 -1.7188 3.3055 H 1 <0> 0.1282 36 H11 -5.8481 -4.1007 -0.2321 H 1 <0> 0.1303 37 H12 -3.5179 -3.4652 -0.7070 H 1 <0> 0.1299 38 H13 -7.5805 -4.3285 1.4504 H 1 <0> 0.1051 39 H14 -7.5539 -3.3347 2.9269 H 1 <0> 0.0892 40 H15 -11.4209 -1.9864 2.2920 H 1 <0> 0.4182 41 H16 0.1612 1.0904 -2.3974 H 1 <0> 0.1284 42 H17 0.1553 -0.1643 -4.5394 H 1 <0> 0.1296 43 H18 -0.0120 -2.6441 -4.4685 H 1 <0> 0.1285 44 H19 -0.1662 -3.7820 -2.2944 H 1 <0> 0.1519 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 21 1 7 3 4 1 8 3 30 1 9 3 31 1 10 4 5 1 11 4 32 1 12 4 33 1 13 5 6 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 34 1 18 8 9 ar 19 8 35 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 2 32 15 17 am 33 17 18 am 34 17 40 1 35 18 19 2 36 18 20 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 41 1 41 23 24 ar 42 23 42 1 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 @MOLECULE ZINC00968330 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0945 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6142 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1321 4 C3 -1.4105 -1.0203 1.7205 C.3 1 <0> 0.0411 5 O1 -2.0465 -1.8923 0.7840 O.3 1 <0> -0.2835 6 C4 -3.3348 -2.2400 1.0412 C.ar 1 <0> 0.1409 7 C5 -3.9756 -1.7474 2.1688 C.ar 1 <0> -0.2139 8 C6 -5.2854 -2.1021 2.4278 C.ar 1 <0> -0.0668 9 C7 -5.9575 -2.9475 1.5646 C.ar 1 <0> -0.1417 10 C8 -5.3210 -3.4402 0.4404 C.ar 1 <0> -0.0611 11 C9 -4.0133 -3.0837 0.1736 C.ar 1 <0> -0.1489 12 C10 -7.3862 -3.3331 1.8499 C.3 1 <0> -0.0487 13 C11 -8.3282 -2.3252 1.1885 C.3 1 <0> -0.0711 14 H1 -8.0909 -1.3060 1.4933 H 1 <0> 0.1601 15 C12 -9.7859 -2.6623 1.4695 C.2 1 <0> 0.5303 16 O2 -10.2448 -2.6686 2.5917 O.2 1 <0> -0.4587 17 N2 -10.5170 -2.9474 0.4052 N.am 1 <0> -0.6898 18 C13 -10.0318 -2.9469 -0.8502 C.2 1 <0> 0.5609 19 O3 -10.6238 -3.1938 -1.8830 O.2 1 <0> -0.4172 20 S1 -8.3132 -2.4970 -0.6448 S.3 1 <0> -0.1415 21 C14 0.0000 -0.6925 -1.2055 C.ar 1 <0> 0.4038 22 C15 0.0901 0.0128 -2.4015 C.ar 1 <0> -0.2402 23 C16 0.0870 -0.6849 -3.5956 C.ar 1 <0> -0.0374 24 C17 -0.0066 -2.0699 -3.5538 C.ar 1 <0> -0.2340 25 C18 -0.0930 -2.7051 -2.3314 C.ar 1 <0> 0.1464 26 N3 -0.0823 -2.0140 -1.2072 N.ar 1 <0> -0.5186 27 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0541 28 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0704 29 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0696 30 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.0964 31 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.0936 32 H7 -1.3961 -1.4911 2.7035 H 1 <0> 0.0686 33 H8 -1.9619 -0.0816 1.7754 H 1 <0> 0.0586 34 H9 -3.4507 -1.0876 2.8437 H 1 <0> 0.1263 35 H10 -5.7846 -1.7188 3.3055 H 1 <0> 0.1256 36 H11 -5.8481 -4.1007 -0.2321 H 1 <0> 0.1327 37 H12 -3.5179 -3.4652 -0.7070 H 1 <0> 0.1303 38 H13 -7.5805 -4.3285 1.4504 H 1 <0> 0.0900 39 H14 -7.5539 -3.3347 2.9269 H 1 <0> 0.1041 40 H15 -11.4523 -3.1688 0.5362 H 1 <0> 0.4181 41 H16 0.1612 1.0904 -2.3974 H 1 <0> 0.1282 42 H17 0.1553 -0.1643 -4.5394 H 1 <0> 0.1296 43 H18 -0.0120 -2.6441 -4.4685 H 1 <0> 0.1287 44 H19 -0.1662 -3.7820 -2.2944 H 1 <0> 0.1520 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 21 1 7 3 4 1 8 3 30 1 9 3 31 1 10 4 5 1 11 4 32 1 12 4 33 1 13 5 6 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 34 1 18 8 9 ar 19 8 35 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 20 1 30 13 15 1 31 15 16 2 32 15 17 am 33 17 18 am 34 17 40 1 35 18 19 2 36 18 20 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 41 1 41 23 24 ar 42 23 42 1 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 @MOLECULE ZINC03871576 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3945 0.0097 C.ar 1 <0> -0.0666 2 C2 1.1672 2.0969 0.0022 C.ar 1 <0> -0.1480 3 C3 2.3804 1.4183 -0.0135 C.ar 1 <0> 0.1175 4 C4 2.4042 0.0284 -0.0212 C.ar 1 <0> -0.1471 5 C5 1.2251 -0.6825 -0.0138 C.ar 1 <0> -0.0696 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0607 7 C7 -1.2623 -0.7603 0.0105 C.2 1 <0> 0.1733 8 C8 -1.2238 -2.1392 0.0085 C.2 1 <0> -0.2675 9 C9 -2.4161 -2.8666 0.0170 C.2 1 <0> 0.3649 10 C10 -3.6370 -2.1554 0.0275 C.2 1 <0> -0.3407 11 C11 -4.8707 -2.8387 0.0369 C.2 1 <0> 0.2653 12 C12 -6.0384 -2.1317 0.0475 C.2 1 <0> -0.3780 13 C13 -6.0158 -0.7277 0.0485 C.2 1 <0> 0.3615 14 O1 -7.1627 -0.0461 0.0589 O.2 1 <0> -0.6669 15 C14 -4.7977 -0.0391 0.0393 C.2 1 <0> -0.3147 16 C15 -3.6098 -0.7430 0.0291 C.2 1 <0> 0.2111 17 O2 -2.4272 -0.0920 0.0257 O.3 1 <0> -0.2196 18 O3 -4.8969 -4.1953 0.0351 O.3 1 <0> -0.4477 19 O4 -2.4024 -4.2178 0.0147 O.3 1 <0> -0.5784 20 O5 3.5452 2.1149 -0.0218 O.3 1 <0> -0.4988 21 H1 -0.9589 1.9225 0.0260 H 1 <0> 0.1416 22 H2 1.1536 3.1768 0.0081 H 1 <0> 0.1349 23 H3 3.3490 -0.4946 -0.0334 H 1 <0> 0.1360 24 H4 1.2446 -1.7623 -0.0201 H 1 <0> 0.1407 25 H5 -0.2747 -2.6546 -0.0001 H 1 <0> 0.1464 26 H6 -6.9835 -2.6543 0.0547 H 1 <0> 0.1160 27 H7 -4.7867 1.0408 0.0398 H 1 <0> 0.1203 28 H8 -5.7877 -4.5715 0.0420 H 1 <0> 0.3828 29 H9 3.8917 2.3124 0.8591 H 1 <0> 0.3921 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 10 2 18 9 19 1 19 10 16 1 20 10 11 1 21 11 12 2 22 11 18 1 23 12 13 1 24 12 26 1 25 13 14 2 26 13 15 1 27 15 16 2 28 15 27 1 29 16 17 1 30 18 28 1 31 20 29 1 @MOLECULE ZINC19702112 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1859 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0882 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -1.0366 4 O1 -2.1245 -0.0603 -1.1448 O.3 1 <0> -0.5252 5 P1 -1.4086 -2.3565 0.0029 P.3 1 <0> 2.2264 6 O2 -0.7735 -2.8701 1.3143 O.2 1 <0> -1.0603 7 O3 -2.9145 -2.9129 -0.1181 O.3 1 <0> -0.8891 8 O4 -0.5776 -2.8536 -1.2010 O.3 1 <0> -1.0981 9 P2 -2.2866 0.0543 1.5127 P.3 1 <0> 2.2817 10 O5 -1.5394 -0.4576 2.7644 O.2 1 <0> -1.0685 11 O6 -2.3075 1.5991 1.5213 O.3 1 <0> -1.1022 12 O7 -3.7970 -0.5030 1.5242 O.3 1 <0> -0.8936 13 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0083 14 N1 1.3968 3.5242 0.0076 N.4 1 <0> -0.6326 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0758 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1491 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0625 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0893 19 H5 -1.7251 -0.3356 -1.9813 H 1 <0> 0.3483 20 H6 -4.3116 -0.2289 2.2956 H 1 <0> 0.4064 21 H7 1.9439 1.6943 0.8826 H 1 <0> 0.1313 22 H8 1.9269 1.7038 -0.8972 H 1 <0> 0.1196 23 H9 0.9088 3.8584 -0.8098 H 1 <0> 0.4291 24 H10 0.9245 3.8496 0.8378 H 1 <0> 0.4382 25 H11 2.3434 3.8734 0.0005 H 1 <0> 0.4241 26 H12 -2.9776 -3.8778 -0.1293 H 1 <0> 0.4066 @BOND 1 1 2 1 2 1 13 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 9 1 11 4 19 1 12 5 6 2 13 5 7 1 14 5 8 1 15 7 26 1 16 9 10 2 17 9 11 1 18 9 12 1 19 12 20 1 20 13 14 1 21 13 21 1 22 13 22 1 23 14 23 1 24 14 24 1 25 14 25 1 @MOLECULE ZINC06403362 24 26 0 0 0 SMALL USER_CHARGES 4-hydroxy-9-methoxy-furo[3,2-g]chromen-7-one @ATOM 1 C1 3.4784 4.2631 -1.2807 C.3 1 <0> 0.0249 2 O1 2.8417 4.2839 -0.0015 O.3 1 <0> -0.3096 3 C2 1.4815 4.3415 0.0110 C.ar 1 <0> -0.0650 4 C3 0.8421 5.5710 0.0235 C.ar 1 <0> 0.2217 5 C4 -0.5675 5.6332 0.0370 C.ar 1 <0> -0.3283 6 C5 -1.2207 6.9425 0.0496 C.2 1 <0> 0.0848 7 C6 -0.4362 8.0523 0.0479 C.2 1 <0> -0.3506 8 C7 0.9666 7.9193 0.0341 C.2 1 <0> 0.5157 9 O2 1.6570 8.9228 0.0332 O.2 1 <0> -0.5068 10 O3 1.5623 6.7169 0.0226 O.3 1 <0> -0.2706 11 C8 -1.3240 4.4546 0.0377 C.ar 1 <0> 0.3761 12 C9 -0.6685 3.2245 0.0249 C.ar 1 <0> -0.2628 13 C10 0.7371 3.1654 0.0115 C.ar 1 <0> 0.1353 14 O4 1.0803 1.8602 0.0017 O.3 1 <0> -0.1893 15 C11 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0694 16 C12 -1.1209 1.8265 0.0167 C.2 1 <0> -0.1444 17 O5 -2.6801 4.5096 0.0501 O.3 1 <0> -0.6552 18 H1 4.5692 4.2162 -1.1466 H 1 <0> 0.0835 19 H2 3.2161 5.1759 -1.8357 H 1 <0> 0.0391 20 H3 3.1400 3.3812 -1.8444 H 1 <0> 0.0365 21 H4 -2.2975 7.0248 0.0604 H 1 <0> 0.1423 22 H5 -0.8868 9.0337 0.0570 H 1 <0> 0.1452 23 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1976 24 H7 -2.1422 1.4753 0.0192 H 1 <0> 0.1493 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 10 1 9 4 5 ar 10 5 6 1 11 5 11 ar 12 6 7 2 13 6 21 1 14 7 8 1 15 7 22 1 16 8 9 2 17 8 10 1 18 11 12 ar 19 11 17 1 20 12 16 1 21 12 13 ar 22 13 14 1 23 14 15 1 24 15 16 2 25 15 23 1 26 16 24 1 @MOLECULE ZINC18217717 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3790 0.0096 C.ar 1 <0> -0.1038 2 C2 1.1687 2.0919 0.0021 C.ar 1 <0> -0.1217 3 C3 2.3774 1.4259 -0.0135 C.ar 1 <0> -0.0862 4 C4 2.4022 0.0327 -0.0212 C.ar 1 <0> -0.0298 5 C5 1.2051 -0.6804 -0.0131 C.ar 1 <0> -0.0887 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1209 7 C7 3.6987 -0.6888 -0.0385 C.2 1 <0> 0.1460 8 C8 3.8659 -2.0872 -0.0533 C.2 1 <0> -0.2456 9 C9 5.1979 -2.3460 -0.0664 C.2 1 <0> 0.2698 10 O1 5.7746 -3.5749 -0.0829 O.3 1 <0> -0.4590 11 N1 5.8519 -1.1528 -0.0600 N.pl3 1 <0> -0.3452 12 N2 4.8920 -0.1328 -0.0483 N.2 1 <0> -0.2582 13 H1 5.9343 -3.9225 -0.9710 H 1 <0> 0.4059 14 C10 7.2416 -0.9754 -0.0686 C.ar 1 <0> 0.2051 15 C11 8.0618 -1.8735 0.6016 C.ar 1 <0> -0.1242 16 C12 9.4314 -1.6959 0.5913 C.ar 1 <0> -0.0309 17 C13 9.9861 -0.6249 -0.0851 C.ar 1 <0> -0.0553 18 C14 9.1721 0.2714 -0.7530 C.ar 1 <0> -0.0334 19 C15 7.8021 0.0955 -0.7520 C.ar 1 <0> -0.1120 20 N3 11.4544 -0.4373 -0.0937 N.pl3 1 <0> 0.0329 21 O2 12.1673 -1.2199 0.4902 O.2 1 <0> -0.1529 22 O3 11.9407 0.4987 -0.6846 O.3 1 <0> -0.1528 23 H2 -0.9603 1.9042 0.0260 H 1 <0> 0.1269 24 H3 1.1482 3.1717 0.0081 H 1 <0> 0.1284 25 H4 3.3023 1.9835 -0.0200 H 1 <0> 0.1299 26 H5 1.2186 -1.7603 -0.0191 H 1 <0> 0.1293 27 H6 -0.9264 -0.5558 0.0083 H 1 <0> 0.1297 28 H7 3.0748 -2.8225 -0.0537 H 1 <0> 0.1684 29 H8 7.6290 -2.7098 1.1306 H 1 <0> 0.1605 30 H9 10.0698 -2.3941 1.1123 H 1 <0> 0.1649 31 H10 9.6082 1.1073 -1.2797 H 1 <0> 0.1645 32 H11 7.1672 0.7932 -1.2778 H 1 <0> 0.1582 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 12 2 14 7 8 1 15 8 9 2 16 8 28 1 17 9 10 1 18 9 11 1 19 10 13 1 20 11 14 1 21 11 12 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 29 1 26 16 17 ar 27 16 30 1 28 17 18 ar 29 17 20 1 30 18 19 ar 31 18 31 1 32 19 32 1 33 20 21 2 34 20 22 1 @MOLECULE ZINC08215878 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2406 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4286 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1419 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5975 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5138 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6573 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4158 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6464 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5727 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3023 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4467 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.2960 13 H2 -0.9755 -1.7741 -0.5939 H 1 <0> 0.1113 14 C7 -1.5302 -1.2872 1.4560 C.3 1 <0> -0.1893 15 C8 -3.0750 -1.3152 1.4617 C.3 1 <0> 0.0786 16 H3 -3.4675 -0.5864 2.1709 H 1 <0> 0.0884 17 C9 -3.4628 -0.9280 0.0174 C.3 1 <0> 0.0861 18 H4 -3.6249 -1.8221 -0.5846 H 1 <0> 0.0993 19 O2 -2.3294 -0.1850 -0.4847 O.3 1 <0> -0.3432 20 C10 -4.7182 -0.0535 0.0192 C.3 1 <0> 0.1426 21 O3 -5.1265 0.1966 -1.3272 O.3 1 <0> -0.7647 22 P1 -6.4157 1.0851 -1.7019 P.3 1 <0> 2.2972 23 O4 -7.6599 0.5155 -0.9845 O.2 1 <0> -1.1074 24 O5 -6.1842 2.5445 -1.2508 O.3 1 <0> -1.1039 25 O6 -6.6498 1.0464 -3.2943 O.3 1 <0> -1.0892 26 P2 -7.8804 1.4427 -4.2538 P.3 1 <0> 2.2773 27 O7 -8.4569 2.8073 -3.8149 O.2 1 <0> -1.1129 28 O8 -7.3639 1.5428 -5.7755 O.3 1 <0> -0.9093 29 O9 -8.9805 0.3625 -4.1534 O.3 1 <0> -1.1135 30 O10 -3.5509 -2.6252 1.7768 O.3 1 <0> -0.5486 31 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8228 32 H5 -0.9084 1.9694 0.0254 H 1 <0> 0.2293 33 H6 -1.1295 -2.2733 1.6911 H 1 <0> 0.0987 34 H7 -1.1590 -0.5447 2.1624 H 1 <0> 0.0903 35 H8 -5.5183 -0.5675 0.5519 H 1 <0> 0.0787 36 H9 -4.5011 0.8928 0.5147 H 1 <0> 0.0626 37 H10 -3.2844 -2.9408 2.6511 H 1 <0> 0.3798 38 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4142 39 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4280 40 H13 -8.0541 1.7785 -6.4104 H 1 <0> 0.4050 @BOND 1 1 11 1 2 1 2 2 3 1 32 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 31 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 33 1 21 14 34 1 22 15 16 1 23 15 17 1 24 15 30 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 35 1 30 20 36 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 28 40 1 40 30 37 1 41 31 38 1 42 31 39 1 @MOLECULE ZINC08218753 80 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7945 0.5832 0.8888 C.3 1 <0> -0.1542 2 C2 2.5911 -0.9317 0.8228 C.3 1 <0> -0.1261 3 C3 3.2459 -1.4793 -0.4470 C.3 1 <0> -0.1213 4 C4 3.0424 -2.9943 -0.5131 C.3 1 <0> -0.1212 5 C5 3.6972 -3.5419 -1.7828 C.3 1 <0> -0.1206 6 C6 3.4938 -5.0569 -1.8489 C.3 1 <0> -0.1206 7 C7 4.1486 -5.6045 -3.1187 C.3 1 <0> -0.1205 8 C8 3.9451 -7.1195 -3.1847 C.3 1 <0> -0.1206 9 C9 4.5999 -7.6671 -4.4545 C.3 1 <0> -0.1204 10 C10 4.3965 -9.1821 -4.5206 C.3 1 <0> -0.1204 11 C11 5.0513 -9.7297 -5.7903 C.3 1 <0> -0.1204 12 C12 4.8478 -11.2446 -5.8564 C.3 1 <0> -0.1149 13 C13 5.5026 -11.7922 -7.1262 C.3 1 <0> -0.0889 14 C14 5.3023 -13.2844 -7.1912 C.2 1 <0> -0.1589 15 C15 4.7463 -13.8253 -8.2470 C.2 1 <0> -0.1744 16 C16 4.5460 -15.3175 -8.3121 C.3 1 <0> 0.1411 17 H1 5.1573 -15.7315 -9.1139 H 1 <0> 0.1073 18 C17 3.0718 -15.6227 -8.5850 C.3 1 <0> 0.0647 19 H2 2.4605 -15.2086 -7.7831 H 1 <0> 0.0890 20 C18 2.8684 -17.1376 -8.6510 C.3 1 <0> 0.1031 21 O1 1.4756 -17.4257 -8.7895 O.3 1 <0> -0.7651 22 P1 0.8958 -18.9243 -8.8901 P.3 1 <0> 2.2148 23 O2 1.5964 -19.6709 -10.0471 O.2 1 <0> -1.0911 24 O3 1.1596 -19.6687 -7.5622 O.3 1 <0> -1.0848 25 O4 -0.6890 -18.8690 -9.1686 O.3 1 <0> -0.7621 26 C19 -1.4775 -20.0356 -9.4122 C.3 1 <0> 0.0997 27 C20 -2.9350 -19.6282 -9.6371 C.3 1 <0> -0.0076 28 N1 -3.0415 -18.8582 -10.8835 N.4 1 <0> -0.2676 29 C21 -2.4613 -19.6327 -11.9887 C.3 1 <0> -0.0566 30 C22 -4.4557 -18.5815 -11.1689 C.3 1 <0> -0.0430 31 C23 -2.3139 -17.5902 -10.7394 C.3 1 <0> -0.0409 32 N2 2.6755 -15.0191 -9.8643 N.3 1 <0> -0.8313 33 O5 4.9315 -15.9045 -7.0676 O.3 1 <0> -0.5541 34 H3 3.8613 0.8062 0.9050 H 1 <0> 0.0534 35 H4 2.3391 1.0494 0.0152 H 1 <0> 0.0532 36 H5 2.3280 0.9734 1.7935 H 1 <0> 0.0533 37 H6 3.0465 -1.3979 1.6965 H 1 <0> 0.0603 38 H7 1.5243 -1.1547 0.8066 H 1 <0> 0.0601 39 H8 2.7904 -1.0132 -1.3207 H 1 <0> 0.0604 40 H9 4.3127 -1.2564 -0.4308 H 1 <0> 0.0606 41 H10 3.4979 -3.4605 0.3606 H 1 <0> 0.0606 42 H11 1.9756 -3.2173 -0.5292 H 1 <0> 0.0603 43 H12 3.2418 -3.0757 -2.6565 H 1 <0> 0.0602 44 H13 4.7640 -3.3189 -1.7667 H 1 <0> 0.0605 45 H14 3.9492 -5.5231 -0.9752 H 1 <0> 0.0605 46 H15 2.4270 -5.2799 -1.8650 H 1 <0> 0.0601 47 H16 3.6931 -5.1383 -3.9924 H 1 <0> 0.0600 48 H17 5.2154 -5.3815 -3.1025 H 1 <0> 0.0604 49 H18 4.4006 -7.5857 -2.3110 H 1 <0> 0.0606 50 H19 2.8783 -7.3425 -3.2009 H 1 <0> 0.0600 51 H20 4.1445 -7.2009 -5.3282 H 1 <0> 0.0599 52 H21 5.6667 -7.4441 -4.4383 H 1 <0> 0.0605 53 H22 4.8519 -9.6482 -3.6469 H 1 <0> 0.0609 54 H23 3.3297 -9.4050 -4.5367 H 1 <0> 0.0601 55 H24 4.5958 -9.2635 -6.6640 H 1 <0> 0.0602 56 H25 6.1181 -9.5067 -5.7742 H 1 <0> 0.0610 57 H26 5.3033 -11.7108 -4.9827 H 1 <0> 0.0623 58 H27 3.7810 -11.4676 -5.8725 H 1 <0> 0.0612 59 H28 5.0472 -11.3260 -7.9999 H 1 <0> 0.0642 60 H29 6.5694 -11.5692 -7.1100 H 1 <0> 0.0694 61 H30 5.6170 -13.9080 -6.3675 H 1 <0> 0.1144 62 H31 4.4316 -13.2017 -9.0707 H 1 <0> 0.1235 63 H32 3.4095 -17.5399 -9.5075 H 1 <0> 0.0552 64 H33 3.2447 -17.5950 -7.7360 H 1 <0> 0.0671 65 H34 -1.1029 -20.5489 -10.2979 H 1 <0> 0.0817 66 H35 -1.4151 -20.7024 -8.5522 H 1 <0> 0.1010 67 H36 -3.5552 -20.5217 -9.7079 H 1 <0> 0.1374 68 H37 -3.2741 -19.0158 -8.8016 H 1 <0> 0.1347 69 H38 -3.0012 -20.5736 -12.0957 H 1 <0> 0.1201 70 H39 -2.5404 -19.0614 -12.9136 H 1 <0> 0.1200 71 H40 -1.4120 -19.8380 -11.7770 H 1 <0> 0.1309 72 H41 -4.8862 -18.0068 -10.3489 H 1 <0> 0.1180 73 H42 -4.5347 -18.0102 -12.0938 H 1 <0> 0.1180 74 H43 -4.9956 -19.5224 -11.2759 H 1 <0> 0.1176 75 H44 -1.2418 -17.7862 -10.7242 H 1 <0> 0.1349 76 H45 -2.5520 -16.9372 -11.5791 H 1 <0> 0.1083 77 H46 -2.6081 -17.1063 -9.8081 H 1 <0> 0.1188 78 H47 3.2281 -15.3869 -10.6242 H 1 <0> 0.3385 79 H48 4.4279 -15.5819 -6.3077 H 1 <0> 0.3769 80 H49 1.6902 -15.1514 -10.0367 H 1 <0> 0.3467 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 5 1 12 4 41 1 13 4 42 1 14 5 6 1 15 5 43 1 16 5 44 1 17 6 7 1 18 6 45 1 19 6 46 1 20 7 8 1 21 7 47 1 22 7 48 1 23 8 9 1 24 8 49 1 25 8 50 1 26 9 10 1 27 9 51 1 28 9 52 1 29 10 11 1 30 10 53 1 31 10 54 1 32 11 12 1 33 11 55 1 34 11 56 1 35 12 13 1 36 12 57 1 37 12 58 1 38 13 14 1 39 13 59 1 40 13 60 1 41 14 15 2 42 14 61 1 43 15 16 1 44 15 62 1 45 16 17 1 46 16 18 1 47 16 33 1 48 18 19 1 49 18 20 1 50 18 32 1 51 20 21 1 52 20 63 1 53 20 64 1 54 21 22 1 55 22 23 2 56 22 24 1 57 22 25 1 58 25 26 1 59 26 27 1 60 26 65 1 61 26 66 1 62 27 28 1 63 27 67 1 64 27 68 1 65 28 29 1 66 28 30 1 67 28 31 1 68 29 69 1 69 29 70 1 70 29 71 1 71 30 72 1 72 30 73 1 73 30 74 1 74 31 75 1 75 31 76 1 76 31 77 1 77 32 78 1 78 32 80 1 79 33 79 1 @MOLECULE ZINC17993401 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1582 3 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4178 4 O1 1.1507 0.3098 -2.0375 O.2 1 <0> -0.4667 5 C4 0.8528 -1.8723 -1.4697 C.2 1 <0> -0.0526 6 N1 0.3663 -2.7219 -0.6034 N.2 1 <0> -0.2985 7 C5 0.5246 -4.0387 -0.7442 C.2 1 <0> -0.2205 8 C6 -0.2082 -4.9624 0.0489 C.2 1 <0> 0.5855 9 O2 -0.9931 -4.5752 0.8962 O.2 1 <0> -0.4954 10 N2 -0.0105 -6.2823 -0.1631 N.am 1 <0> -0.6608 11 C7 0.8697 -6.7068 -1.1097 C.2 1 <0> 0.6908 12 N3 1.5669 -5.8627 -1.8486 N.2 1 <0> -0.6158 13 C8 1.4333 -4.5507 -1.6995 C.2 1 <0> 0.4957 14 N4 2.1674 -3.6595 -2.4484 N.pl3 1 <0> -0.6849 15 C9 1.5609 -2.3422 -2.7146 C.3 1 <0> 0.1469 16 N5 1.0380 -8.0483 -1.3017 N.pl3 1 <0> -0.8015 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0576 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0584 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0595 20 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0976 21 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1001 22 H6 0.8450 -2.4247 -3.5324 H 1 <0> 0.0796 23 H7 2.3414 -1.6297 -2.9815 H 1 <0> 0.1122 24 H8 0.5339 -8.6817 -0.7673 H 1 <0> 0.4222 25 H9 1.6616 -8.3678 -1.9725 H 1 <0> 0.4346 26 H10 3.0459 -3.8902 -2.7888 H 1 <0> 0.4210 27 H11 -0.5002 -6.9326 0.3643 H 1 <0> 0.4197 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 5 1 10 5 15 1 11 5 6 2 12 6 7 1 13 7 13 2 14 7 8 1 15 8 9 2 16 8 10 am 17 10 11 1 18 10 27 1 19 11 12 2 20 11 16 1 21 12 13 1 22 13 14 1 23 14 15 1 24 14 26 1 25 15 22 1 26 15 23 1 27 16 24 1 28 16 25 1 @MOLECULE ZINC00520134 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3930 0.0097 C.ar 1 <0> -0.1042 2 C2 1.1785 2.0782 0.0020 C.ar 1 <0> 0.1547 3 N1 2.3300 1.4317 -0.0129 N.ar 1 <0> -0.4556 4 C3 2.3908 0.1125 -0.0206 C.ar 1 <0> 0.1624 5 C4 1.2419 -0.6482 -0.0138 C.ar 1 <0> -0.1508 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0175 7 S1 -1.4976 -0.9290 0.0119 S.3 1 <0> 0.0852 8 S2 -0.8757 -2.8823 -0.0047 S.3 1 <0> 0.0429 9 C6 -0.5875 -3.2524 1.6937 C.ar 1 <0> -0.0968 10 C7 -0.8017 -2.2901 2.6838 C.ar 1 <0> -0.1812 11 C8 -0.5641 -2.6204 4.0002 C.ar 1 <0> 0.1278 12 N2 -0.1400 -3.8268 4.3301 N.ar 1 <0> -0.4677 13 C9 0.0745 -4.7641 3.4248 C.ar 1 <0> 0.1281 14 C10 -0.1441 -4.5178 2.0868 C.ar 1 <0> -0.1271 15 H1 -0.9549 1.9280 0.0260 H 1 <0> 0.1914 16 H2 1.1738 3.1582 0.0078 H 1 <0> 0.2175 17 H3 3.3536 -0.3766 -0.0328 H 1 <0> 0.2146 18 H4 1.2989 -1.7266 -0.0208 H 1 <0> 0.1858 19 H5 -1.1481 -1.3015 2.4210 H 1 <0> 0.1418 20 H6 -0.7266 -1.8830 4.7724 H 1 <0> 0.1684 21 H7 0.4214 -5.7378 3.7377 H 1 <0> 0.1745 22 H8 0.0289 -5.2903 1.3522 H 1 <0> 0.1509 23 H9 3.1555 1.9409 -0.0187 H 1 <0> 0.4548 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 8 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 19 1 19 11 12 ar 20 11 20 1 21 12 13 ar 22 13 14 ar 23 13 21 1 24 14 22 1 @MOLECULE ZINC00895179 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0754 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1665 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.0765 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0581 5 H2 -1.8876 -0.1107 1.0309 H 1 <0> 0.0723 6 C4 -1.3961 -2.0365 0.2537 C.2 1 <0> 0.4990 7 O1 -0.8752 -2.5632 1.2221 O.co2 1 <0> -0.7161 8 O2 -1.8923 -2.7252 -0.6215 O.co2 1 <0> -0.6886 9 O3 -2.1856 -0.1601 -1.0130 O.3 1 <0> -0.5723 10 C5 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.5068 11 O4 0.9698 0.3108 -2.1332 O.co2 1 <0> -0.7195 12 O5 0.7054 -1.6875 -1.5034 O.co2 1 <0> -0.6698 13 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4802 14 O6 2.3240 1.2748 -0.0133 O.2 1 <0> -0.4964 15 O7 1.6225 3.3703 0.0047 O.3 1 <0> -0.5274 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1021 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0750 18 H5 -1.8323 -0.5030 -1.8453 H 1 <0> 0.3758 19 H6 2.5597 3.6083 -0.0030 H 1 <0> 0.3860 @BOND 1 1 2 1 2 1 13 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 6 1 10 4 9 1 11 6 7 2 12 6 8 1 13 9 18 1 14 10 11 2 15 10 12 1 16 13 14 2 17 13 15 1 18 15 19 1 @MOLECULE ZINC08215728 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3536 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5967 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5054 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1035 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3003 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5538 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4649 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2826 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4719 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2991 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1117 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1897 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0791 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0881 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0861 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.0999 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3455 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1431 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7648 20 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2974 21 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.1072 22 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1044 23 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0893 24 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.2773 25 O6 4.0995 -10.5081 3.8221 O.2 1 <0> -1.1130 26 O7 2.8764 -9.3701 5.7834 O.3 1 <0> -0.9094 27 O8 1.6426 -10.9602 4.1750 O.3 1 <0> -1.1132 28 O9 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5482 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8211 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2019 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2301 32 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.0997 33 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0888 34 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0792 35 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0620 36 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3803 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4070 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4189 39 H13 3.0956 -10.0637 6.4206 H 1 <0> 0.4051 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 26 39 1 39 28 36 1 40 29 37 1 41 29 38 1 @MOLECULE ZINC03860469 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0809 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0629 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0879 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0909 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0718 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.1209 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0852 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0429 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0676 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2647 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.1048 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3796 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.5577 14 N1 -0.6292 -3.9743 1.2658 N.3 1 <0> -0.8291 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5540 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5444 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5618 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0641 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0584 20 H8 2.3653 -2.0531 0.1857 H 1 <0> 0.3852 21 H9 -0.1823 -4.2918 2.1128 H 1 <0> 0.3514 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3791 23 H11 -2.0418 0.8545 -1.4541 H 1 <0> 0.3786 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3847 25 H13 -1.5386 -4.3973 1.1563 H 1 <0> 0.3446 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 25 1 23 15 22 1 24 16 23 1 25 17 24 1 @MOLECULE ZINC08219000 65 64 0 0 0 SMALL USER_CHARGES [(2R)-2-hydroxy-3-phosphonooxy-propyl] hexadecanoate @ATOM 1 C1 -8.8641 17.8573 0.1412 C.3 1 <0> -0.1553 2 C2 -7.5289 17.1104 0.1308 C.3 1 <0> -0.1268 3 C3 -7.7880 15.6025 0.1238 C.3 1 <0> -0.1217 4 C4 -6.4528 14.8556 0.1134 C.3 1 <0> -0.1217 5 C5 -6.7119 13.3477 0.1064 C.3 1 <0> -0.1210 6 C6 -5.3767 12.6008 0.0960 C.3 1 <0> -0.1212 7 C7 -5.6358 11.0929 0.0891 C.3 1 <0> -0.1209 8 C8 -4.3005 10.3460 0.0787 C.3 1 <0> -0.1213 9 C9 -4.5597 8.8381 0.0717 C.3 1 <0> -0.1207 10 C10 -3.2244 8.0912 0.0613 C.3 1 <0> -0.1216 11 C11 -3.4836 6.5833 0.0544 C.3 1 <0> -0.1204 12 C12 -2.1483 5.8364 0.0440 C.3 1 <0> -0.1211 13 C13 -2.4074 4.3285 0.0370 C.3 1 <0> -0.1199 14 C14 -1.0722 3.5816 0.0266 C.3 1 <0> -0.1108 15 C15 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1149 16 C16 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4575 17 O1 1.0219 1.9564 0.0028 O.2 1 <0> -0.5114 18 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3472 19 C17 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0745 20 C18 1.1247 -2.1650 -0.0203 C.3 1 <0> 0.1159 21 H1 0.4534 -2.4907 0.7880 H 1 <0> 0.0692 22 C19 2.4929 -2.8410 0.0887 C.3 1 <0> 0.1069 23 O3 2.3181 -4.2549 0.1999 O.3 1 <0> -0.7628 24 P1 3.5500 -5.2829 0.3331 P.3 1 <0> 2.2299 25 O4 4.3981 -4.8906 1.4808 O.2 1 <0> -1.1001 26 O5 2.9837 -6.7715 0.5683 O.3 1 <0> -0.9331 27 O6 4.4257 -5.2490 -1.0175 O.3 1 <0> -1.1217 28 O7 0.4916 -2.5645 -1.2375 O.3 1 <0> -0.5940 29 H2 -8.6778 18.9414 0.1462 H 1 <0> 0.0533 30 H3 -9.4330 17.5788 1.0406 H 1 <0> 0.0536 31 H4 -9.4415 17.5886 -0.7557 H 1 <0> 0.0536 32 H5 -6.9600 17.3889 -0.7686 H 1 <0> 0.0605 33 H6 -6.9515 17.3790 1.0277 H 1 <0> 0.0605 34 H7 -8.3569 15.3241 1.0232 H 1 <0> 0.0607 35 H8 -8.3654 15.3338 -0.7731 H 1 <0> 0.0607 36 H9 -5.8839 15.1341 -0.7860 H 1 <0> 0.0607 37 H10 -5.8754 15.1242 1.0103 H 1 <0> 0.0607 38 H11 -7.2808 13.0693 1.0058 H 1 <0> 0.0605 39 H12 -7.2893 13.0790 -0.7905 H 1 <0> 0.0605 40 H13 -4.8078 12.8792 -0.8034 H 1 <0> 0.0606 41 H14 -4.7992 12.8695 0.9928 H 1 <0> 0.0606 42 H15 -6.2047 10.8145 0.9885 H 1 <0> 0.0604 43 H16 -6.2133 10.8242 -0.8077 H 1 <0> 0.0604 44 H17 -3.7316 10.6245 -0.8207 H 1 <0> 0.0606 45 H18 -3.7231 10.6147 0.9756 H 1 <0> 0.0606 46 H19 -5.1286 8.5597 0.9711 H 1 <0> 0.0603 47 H20 -5.1371 8.5695 -0.8252 H 1 <0> 0.0604 48 H21 -2.6556 8.3696 -0.8381 H 1 <0> 0.0609 49 H22 -2.6469 8.3599 0.9581 H 1 <0> 0.0609 50 H23 -4.0525 6.3049 0.9538 H 1 <0> 0.0609 51 H24 -4.0611 6.3146 -0.8424 H 1 <0> 0.0610 52 H25 -1.5794 6.1149 -0.8554 H 1 <0> 0.0628 53 H26 -1.5709 6.1051 0.9409 H 1 <0> 0.0627 54 H27 -2.9763 4.0501 0.9364 H 1 <0> 0.0643 55 H28 -2.9848 4.0598 -0.8599 H 1 <0> 0.0645 56 H29 -0.5033 3.8601 -0.8728 H 1 <0> 0.0725 57 H30 -0.4948 3.8502 0.9235 H 1 <0> 0.0722 58 H31 -1.9002 1.7954 0.9189 H 1 <0> 0.1053 59 H32 -1.9087 1.8051 -0.8773 H 1 <0> 0.1063 60 H33 1.8540 -0.3376 -0.9157 H 1 <0> 0.0837 61 H34 1.8713 -0.3472 0.8804 H 1 <0> 0.0906 62 H35 3.0864 -2.6144 -0.8093 H 1 <0> 0.0672 63 H36 3.0176 -2.4652 0.9794 H 1 <0> 0.0633 64 H37 0.2783 -3.6275 -1.4234 H 1 <0> 0.4177 65 H38 3.6818 -7.6138 0.6830 H 1 <0> 0.4497 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 40 1 19 6 41 1 20 7 8 1 21 7 42 1 22 7 43 1 23 8 9 1 24 8 44 1 25 8 45 1 26 9 10 1 27 9 46 1 28 9 47 1 29 10 11 1 30 10 48 1 31 10 49 1 32 11 12 1 33 11 50 1 34 11 51 1 35 12 13 1 36 12 52 1 37 12 53 1 38 13 14 1 39 13 54 1 40 13 55 1 41 14 15 1 42 14 56 1 43 14 57 1 44 15 16 1 45 15 58 1 46 15 59 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 60 1 52 19 61 1 53 20 21 1 54 20 22 1 55 20 28 1 56 22 23 1 57 22 62 1 58 22 63 1 59 23 24 1 60 24 25 2 61 24 26 1 62 24 27 1 63 26 65 1 64 28 64 1 @MOLECULE ZINC25722529 26 26 0 0 0 SMALL USER_CHARGES (2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-carboxylic acid @ATOM 1 C1 2.1397 1.1538 1.2698 C.3 1 <0> 0.1348 2 H1 2.2761 0.0624 1.2830 H 1 <0> 0.0704 3 C2 1.4235 1.6160 -0.0029 C.3 1 <0> 0.0915 4 H2 1.4473 2.7111 -0.1037 H 1 <0> 0.0660 5 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0269 6 H3 -0.0416 -0.0131 0.0486 H 1 <0> 0.0628 7 O1 -0.6804 1.5469 1.1843 O.3 1 <0> -0.3561 8 C4 -0.0825 1.1062 2.4052 C.3 1 <0> 0.2988 9 H4 -0.1408 0.0080 2.4267 H 1 <0> 0.0566 10 C5 1.3508 1.6372 2.4906 C.3 1 <0> 0.1124 11 H5 1.8360 1.3343 3.4302 H 1 <0> 0.0673 12 O2 1.3316 3.0659 2.5118 O.3 1 <0> -0.5708 13 O3 -0.8402 1.5993 3.5120 O.3 1 <0> -0.7450 14 P1 -2.0685 0.7884 4.1645 P.3 1 <0> 2.2214 15 O4 -1.6133 -0.5635 4.5587 O.2 1 <0> -1.1002 16 O5 -2.6011 1.5755 5.4641 O.3 1 <0> -0.9309 17 O6 -3.2595 0.6612 3.0887 O.3 1 <0> -1.1068 18 C6 -0.7420 1.5853 -1.2125 C.2 1 <0> 0.4808 19 O7 -1.6782 2.3393 -1.0905 O.co2 1 <0> -0.5982 20 O8 -0.3516 1.1925 -2.4352 O.co2 1 <0> -0.7642 21 O9 2.1109 1.1091 -1.1485 O.3 1 <0> -0.6116 22 O10 3.4577 1.7049 1.3036 O.3 1 <0> -0.5855 23 H6 0.8082 3.5970 3.3205 H 1 <0> 0.4066 24 H7 1.7404 1.3388 -2.1585 H 1 <0> 0.4265 25 H8 4.1738 1.4676 0.5030 H 1 <0> 0.4029 26 H9 -3.4425 1.1708 6.0457 H 1 <0> 0.4434 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 16 26 1 23 18 19 2 24 18 20 1 25 21 24 1 26 22 25 1 @MOLECULE ZINC00388611 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0938 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0933 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0728 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0728 5 N1 -0.6984 1.5583 1.2133 N.am 1 <0> -0.5363 6 C2 -0.8399 2.9039 1.4273 C.2 1 <0> 0.5206 7 O1 -0.3519 3.7906 0.5355 O.3 1 <0> -0.6330 8 C3 -1.4868 3.3428 2.5637 C.2 1 <0> -0.2082 9 C4 -1.9878 2.4006 3.4792 C.2 1 <0> 0.3764 10 N2 -2.5564 3.0756 4.4700 N.2 1 <0> -0.6105 11 C5 -2.4525 4.3833 4.2493 C.2 1 <0> 0.6218 12 O2 -2.8806 5.2569 4.9869 O.2 1 <0> -0.6071 13 N3 -1.8012 4.5979 3.0872 N.am 1 <0> -0.5192 14 C6 -1.4855 5.8978 2.4899 C.3 1 <0> 0.1115 15 N4 -1.8182 1.0576 3.2151 N.am 1 <0> -0.6082 16 C7 -1.1858 0.6655 2.0928 C.2 1 <0> 0.7091 17 O3 -1.0486 -0.5225 1.8718 O.2 1 <0> -0.5694 18 H4 -2.3026 6.2061 1.8377 H 1 <0> 0.0471 19 H5 -1.3517 6.6375 3.2792 H 1 <0> 0.0669 20 H6 -0.5672 5.8169 1.9083 H 1 <0> 0.0767 21 H7 -2.1576 0.3949 3.8368 H 1 <0> 0.4289 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 16 am 6 5 6 1 7 6 7 1 8 6 8 2 9 8 13 1 10 8 9 1 11 9 10 2 12 9 15 1 13 10 11 1 14 11 12 2 15 11 13 am 16 13 14 1 17 14 18 1 18 14 19 1 19 14 20 1 20 15 16 am 21 15 21 1 22 16 17 2 @MOLECULE ZINC19166991 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1022 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1138 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1080 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1109 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1101 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1145 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0983 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0040 9 N1 5.4533 -1.6804 1.3819 N.4 1 <0> -0.3650 10 N2 5.8907 -1.9238 2.7470 N.3 1 <0> -0.6467 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1305 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1306 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1257 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1238 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1300 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0954 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0985 18 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.1425 19 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.1307 20 H10 5.3397 -2.5612 0.9030 H 1 <0> 0.4079 21 H11 5.1869 -2.4250 3.2682 H 1 <0> 0.4018 22 H12 6.7712 -2.4163 2.7623 H 1 <0> 0.4020 23 H13 6.1440 -1.1232 0.9018 H 1 <0> 0.4462 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 1 20 9 20 1 21 9 23 1 22 10 21 1 23 10 22 1 @MOLECULE ZINC12496212 15 15 0 0 0 SMALL USER_CHARGES 2-(1H-imidazol-4-yl)acetaldehyde @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0305 2 C2 1.2963 -0.3761 -0.0123 C.2 1 <0> 0.0200 3 N1 2.0475 0.7351 -0.0135 N.pl3 1 <0> -0.5000 4 C3 1.2679 1.7816 -0.0005 C.cat 1 <0> 0.3285 5 N2 -0.0165 1.3646 0.0095 N.pl3 1 <0> -0.5302 6 H1 -0.9765 1.9015 0.0215 H 1 <0> 0.5090 7 C4 1.8104 -1.7926 -0.0249 C.3 1 <0> -0.1347 8 C5 2.7367 -1.9805 -1.1986 C.2 1 <0> 0.3269 9 O1 3.8588 -2.3905 -1.0227 O.2 1 <0> -0.4261 10 H2 -0.8562 -0.6596 0.0072 H 1 <0> 0.2248 11 H3 1.5957 2.8106 0.0019 H 1 <0> 0.2624 12 H4 2.3564 -1.9928 0.9088 H 1 <0> 0.1233 13 H5 0.9635 -2.4893 -0.1110 H 1 <0> 0.1463 14 H6 2.3906 -1.7441 -2.2156 H 1 <0> 0.1151 15 H7 3.1447 0.6572 -0.0243 H 1 <0> 0.5042 @BOND 1 1 5 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 7 1 6 3 4 2 7 3 15 1 8 4 5 1 9 4 11 1 10 5 6 1 11 7 8 1 12 7 12 1 13 7 13 1 14 8 9 2 15 8 14 1 @MOLECULE ZINC12405084 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3768 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6462 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4228 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5776 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5158 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.1002 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2547 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4994 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4409 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2494 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4323 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.3017 13 H2 -0.3291 -2.8967 0.5868 H 1 <0> 0.1236 14 C7 0.1184 -3.4844 -1.4629 C.3 1 <0> 0.0375 15 H3 0.8748 -3.1542 -2.1749 H 1 <0> 0.0837 16 C8 0.0131 -5.0259 -1.4609 C.3 1 <0> 0.0472 17 H4 0.7174 -5.4578 -2.1720 H 1 <0> 0.0942 18 C9 0.3881 -5.4260 -0.0168 C.3 1 <0> 0.0871 19 H5 -0.5098 -5.5403 0.5906 H 1 <0> 0.1042 20 O2 1.1896 -4.3289 0.4759 O.3 1 <0> -0.3352 21 C10 1.1986 -6.7237 -0.0170 C.3 1 <0> 0.1428 22 O3 1.4352 -7.1378 1.3301 O.3 1 <0> -0.7642 23 P1 2.2600 -8.4682 1.7065 P.3 1 <0> 2.2969 24 O4 1.6249 -9.6855 0.9981 O.2 1 <0> -1.1065 25 O5 3.7267 -8.3122 1.2467 O.3 1 <0> -1.1033 26 O6 2.2181 -8.6927 3.3002 O.3 1 <0> -1.0891 27 P2 2.5575 -9.9372 4.2636 P.3 1 <0> 2.2773 28 O7 3.8890 -10.5834 3.8205 O.2 1 <0> -1.1128 29 O8 2.6914 -9.4194 5.7822 O.3 1 <0> -0.9093 30 O9 1.4230 -10.9822 4.1740 O.3 1 <0> -1.1132 31 O10 -1.3209 -5.4371 -1.7669 O.3 1 <0> -0.5318 32 O11 -1.1465 -2.8938 -1.7681 O.3 1 <0> -0.5310 33 H6 -0.9679 1.8086 0.0256 H 1 <0> 0.2160 34 H7 3.4080 -3.0200 -0.0463 H 1 <0> 0.2332 35 H8 0.6423 -7.4994 -0.5432 H 1 <0> 0.0809 36 H9 2.1519 -6.5566 -0.5184 H 1 <0> 0.0634 37 H10 -1.6274 -5.1590 -2.6409 H 1 <0> 0.3756 38 H11 -1.4624 -3.0809 -2.6627 H 1 <0> 0.3796 39 H12 2.8957 -10.1176 6.4193 H 1 <0> 0.4053 @BOND 1 1 8 2 2 1 2 1 3 1 33 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 34 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 29 39 1 40 31 37 1 41 32 38 1 @MOLECULE ZINC04096533 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3604 0.0095 C.2 1 <0> 0.1395 2 N1 1.2008 1.8124 0.0003 N.2 1 <0> -0.4202 3 C2 2.0687 0.7622 -0.0136 C.2 1 <0> -0.1299 4 C3 1.3057 -0.4009 -0.0126 C.2 1 <0> 0.3193 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4910 6 C4 -1.1691 -0.8842 0.0092 C.3 1 <0> 0.3103 7 H1 -0.9791 -1.7722 -0.5936 H 1 <0> 0.1011 8 C5 -1.5323 -1.2842 1.4564 C.3 1 <0> 0.0333 9 H2 -1.1595 -0.5424 2.1627 H 1 <0> 0.0887 10 C6 -3.0772 -1.3091 1.4626 C.3 1 <0> 0.0468 11 H3 -3.4681 -0.5796 2.1719 H 1 <0> 0.0891 12 C7 -3.4646 -0.9212 0.0183 C.3 1 <0> 0.0852 13 H4 -3.6286 -1.8150 -0.5836 H 1 <0> 0.0970 14 O1 -2.3298 -0.1805 -0.4840 O.3 1 <0> -0.3335 15 C8 -4.7183 -0.0442 0.0204 C.3 1 <0> 0.1478 16 O2 -5.1264 0.2066 -1.3259 O.3 1 <0> -0.7533 17 P1 -6.4141 1.0976 -1.7002 P.3 1 <0> 2.2142 18 O3 -6.2916 2.4856 -1.0327 O.2 1 <0> -1.1073 19 O4 -6.4970 1.2760 -3.2982 O.3 1 <0> -0.8954 20 O5 -7.6925 0.3935 -1.1936 O.3 1 <0> -1.1087 21 O6 -3.5556 -2.6182 1.7778 O.3 1 <0> -0.5380 22 O7 -1.0067 -2.5766 1.7656 O.3 1 <0> -0.5380 23 N3 1.7746 -1.6961 -0.0244 N.pl3 1 <0> -0.8365 24 C9 3.4825 0.8401 -0.0271 C.2 1 <0> 0.5643 25 O8 4.0359 1.9334 -0.0265 O.co2 1 <0> -0.6900 26 O9 4.1526 -0.1857 -0.0394 O.co2 1 <0> -0.7160 27 H5 -0.9072 1.9709 0.0254 H 1 <0> 0.1996 28 H6 -5.5192 -0.5567 0.5534 H 1 <0> 0.0744 29 H7 -4.4992 0.9016 0.5159 H 1 <0> 0.0674 30 H8 -3.2894 -2.9343 2.6520 H 1 <0> 0.3759 31 H9 -1.2054 -2.8776 2.6628 H 1 <0> 0.3787 32 H10 2.7295 -1.8662 -0.0344 H 1 <0> 0.4283 33 H11 1.1498 -2.4381 -0.0227 H 1 <0> 0.3838 34 H12 -7.2506 1.8036 -3.5964 H 1 <0> 0.4128 @BOND 1 1 5 1 2 1 2 2 3 1 27 1 4 2 3 1 5 3 4 2 6 3 24 1 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 28 1 24 15 29 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 19 34 1 30 21 30 1 31 22 31 1 32 23 32 1 33 23 33 1 34 24 25 2 35 24 26 1 @MOLECULE ZINC32786262 84 88 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1138 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0631 3 C3 0.0087 -0.8356 -1.1450 C.ar 1 <0> 0.1322 4 C4 -0.0057 -0.3582 -2.4540 C.ar 1 <0> -0.0331 5 C5 0.0072 -1.1937 -3.5691 C.ar 1 <0> 0.1307 6 N1 0.0344 -2.5489 -3.5983 N.ar 1 <0> -0.5820 7 C6 0.0449 -2.9610 -4.8900 C.ar 1 <0> 0.1337 8 C7 0.0753 -4.2684 -5.3729 C.ar 1 <0> -0.0346 9 C8 0.0962 -5.3828 -4.5358 C.ar 1 <0> 0.1317 10 C9 0.1271 -6.7212 -4.9989 C.ar 1 <0> -0.0404 11 C10 0.1346 -7.5287 -3.9115 C.ar 1 <0> -0.0635 12 C11 0.1124 -6.6981 -2.7644 C.ar 1 <0> 0.1332 13 N2 0.0915 -5.4074 -3.1801 N.pl3 1 <0> -0.5827 14 H1 0.0763 -4.6288 -2.6019 H 1 <0> 0.3850 15 C12 0.1114 -7.1771 -1.4557 C.ar 1 <0> -0.0342 16 C13 0.0932 -6.3412 -0.3407 C.ar 1 <0> 0.1321 17 N3 0.0746 -4.9858 -0.3127 N.ar 1 <0> -0.5820 18 C14 0.0671 -4.5726 0.9786 C.ar 1 <0> 0.1324 19 C15 0.0514 -3.2657 1.4628 C.ar 1 <0> -0.0336 20 C16 0.0353 -2.1498 0.6272 C.ar 1 <0> 0.1310 21 C17 0.0234 -0.8109 1.0899 C.ar 1 <0> -0.0398 22 C18 0.0322 -0.3656 2.5296 C.3 1 <0> -0.0511 23 C19 -1.4072 -0.2334 3.0313 C.3 1 <0> -0.1807 24 C20 -1.3984 0.2119 4.4710 C.2 1 <0> 0.4920 25 O1 -0.3391 0.4056 5.0427 O.co2 1 <0> -0.6926 26 O2 -2.4506 0.3786 5.0640 O.co2 1 <0> -0.6917 27 N4 0.0319 -2.1259 -0.7285 N.pl3 1 <0> -0.5824 28 H2 0.0449 -2.9049 -1.3063 H 1 <0> 0.3849 29 C21 0.0772 -5.7223 1.8070 C.2 1 <0> -0.0639 30 C22 0.0919 -6.8077 0.9973 C.2 1 <0> -0.0409 31 C23 0.1039 -8.2486 1.4386 C.3 1 <0> -0.0513 32 C24 -1.3281 -8.7870 1.4610 C.3 1 <0> -0.1802 33 C25 -1.3161 -10.2279 1.9023 C.2 1 <0> 0.4920 34 O3 -0.2602 -10.7735 2.1738 O.co2 1 <0> -0.6917 35 O4 -2.3624 -10.8479 1.9878 O.co2 1 <0> -0.6924 36 C26 0.0725 -5.7349 3.3140 C.3 1 <0> -0.1105 37 C27 0.1613 -9.0354 -3.9205 C.3 1 <0> -0.1126 38 C28 0.1473 -7.1655 -6.4388 C.3 1 <0> -0.0516 39 C29 1.5963 -7.2871 -6.9147 C.3 1 <0> -0.1787 40 C30 1.6165 -7.7314 -8.3546 C.2 1 <0> 0.4916 41 O5 0.5691 -7.9322 -8.9454 O.co2 1 <0> -0.6910 42 O6 2.6803 -7.8900 -8.9287 O.co2 1 <0> -0.6934 43 C31 0.0167 -1.8111 -5.7175 C.2 1 <0> -0.0646 44 C32 -0.0090 -0.7265 -4.9070 C.2 1 <0> -0.0401 45 C33 -0.0486 0.7142 -5.3473 C.3 1 <0> -0.0515 46 C34 -1.4991 1.2005 -5.3713 C.3 1 <0> -0.1800 47 C35 -1.5386 2.6412 -5.8116 C.2 1 <0> 0.4919 48 O7 -0.5027 3.2249 -6.0812 O.co2 1 <0> -0.6917 49 O8 -2.6065 3.2230 -5.8983 O.co2 1 <0> -0.6922 50 C36 0.0159 -1.7975 -7.2245 C.3 1 <0> -0.1104 51 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0972 52 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0879 53 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0996 54 H6 -0.0294 0.7188 -2.6114 H 1 <0> 0.2074 55 H7 0.0833 -4.4279 -6.4500 H 1 <0> 0.2080 56 H8 0.1245 -8.2542 -1.2991 H 1 <0> 0.2075 57 H9 0.0532 -3.1076 2.5402 H 1 <0> 0.2080 58 H10 0.5616 -1.1018 3.1344 H 1 <0> 0.0894 59 H11 0.5345 0.5985 2.6086 H 1 <0> 0.1011 60 H12 -1.9366 0.5028 2.4265 H 1 <0> 0.0662 61 H13 -1.9095 -1.1975 2.9523 H 1 <0> 0.0598 62 H14 0.7024 -8.8367 0.7429 H 1 <0> 0.0906 63 H15 0.5342 -8.3190 2.4376 H 1 <0> 0.1007 64 H16 -1.9266 -8.1988 2.1567 H 1 <0> 0.0655 65 H17 -1.7584 -8.7165 0.4620 H 1 <0> 0.0588 66 H18 0.0594 -4.7104 3.6858 H 1 <0> 0.0830 67 H19 -0.8126 -6.2620 3.6701 H 1 <0> 0.1003 68 H20 0.9672 -6.2414 3.6759 H 1 <0> 0.0987 69 H21 1.1952 -9.3805 -3.9163 H 1 <0> 0.0982 70 H22 -0.3514 -9.4132 -3.0359 H 1 <0> 0.0870 71 H23 -0.3406 -9.4024 -4.8158 H 1 <0> 0.0986 72 H24 -0.3466 -8.1331 -6.5274 H 1 <0> 0.1014 73 H25 -0.3764 -6.4326 -7.0526 H 1 <0> 0.0894 74 H26 2.0902 -6.3194 -6.8261 H 1 <0> 0.0588 75 H27 2.1201 -8.0199 -6.3010 H 1 <0> 0.0654 76 H28 0.5272 1.3231 -4.6503 H 1 <0> 0.0906 77 H29 0.3803 0.8009 -6.3456 H 1 <0> 0.1008 78 H30 -2.0749 0.5916 -6.0683 H 1 <0> 0.0651 79 H31 -1.9280 1.1137 -4.3730 H 1 <0> 0.0591 80 H32 0.0403 -2.8216 -7.5970 H 1 <0> 0.0829 81 H33 -0.8862 -1.3019 -7.5829 H 1 <0> 0.0996 82 H34 0.8932 -1.2593 -7.5834 H 1 <0> 0.0992 83 H35 0.0449 -3.1294 -2.8213 H 1 <0> 0.3849 84 H36 0.0680 -4.4059 -1.0902 H 1 <0> 0.3849 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 21 ar 6 2 3 ar 7 3 27 1 8 3 4 ar 9 4 5 ar 10 4 54 1 11 5 44 1 12 5 6 ar 13 6 7 ar 14 6 83 1 15 7 8 ar 16 7 43 1 17 8 9 ar 18 8 55 1 19 9 13 1 20 9 10 ar 21 10 11 ar 22 10 38 1 23 11 12 ar 24 11 37 1 25 12 13 1 26 12 15 ar 27 13 14 1 28 15 16 ar 29 15 56 1 30 16 30 1 31 16 17 ar 32 17 18 ar 33 17 84 1 34 18 19 ar 35 18 29 1 36 19 20 ar 37 19 57 1 38 20 21 ar 39 20 27 1 40 21 22 1 41 22 23 1 42 22 58 1 43 22 59 1 44 23 24 1 45 23 60 1 46 23 61 1 47 24 25 2 48 24 26 1 49 27 28 1 50 29 30 2 51 29 36 1 52 30 31 1 53 31 32 1 54 31 62 1 55 31 63 1 56 32 33 1 57 32 64 1 58 32 65 1 59 33 34 2 60 33 35 1 61 36 66 1 62 36 67 1 63 36 68 1 64 37 69 1 65 37 70 1 66 37 71 1 67 38 39 1 68 38 72 1 69 38 73 1 70 39 40 1 71 39 74 1 72 39 75 1 73 40 41 2 74 40 42 1 75 43 44 2 76 43 50 1 77 44 45 1 78 45 46 1 79 45 76 1 80 45 77 1 81 46 47 1 82 46 78 1 83 46 79 1 84 47 48 2 85 47 49 1 86 50 80 1 87 50 81 1 88 50 82 1 @MOLECULE ZINC04096207 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3623 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5856 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5380 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1174 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3135 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5927 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4768 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2248 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4461 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3202 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1142 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0367 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0845 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0460 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0876 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0869 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0976 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3403 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1483 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7531 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2154 22 O3 3.8133 -8.3520 1.0326 O.2 1 <0> -1.1082 23 O4 2.6094 -8.5091 3.3050 O.3 1 <0> -0.8949 24 O5 1.6804 -9.6878 1.2109 O.3 1 <0> -1.1102 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5386 26 O7 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5247 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6074 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1020 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0889 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1771 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4912 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6865 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7240 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4962 35 O10 3.1374 3.4009 -2.3492 O.co2 1 <0> -0.6975 36 O11 3.0784 5.3882 -1.6373 O.co2 1 <0> -0.7103 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1885 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2149 39 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0736 40 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0670 41 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3758 42 H11 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3732 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4051 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0511 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0761 46 H15 3.1153 -9.2769 3.6046 H 1 <0> 0.4119 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 46 1 35 25 41 1 36 26 42 1 37 27 28 1 38 27 43 1 39 28 29 1 40 28 30 1 41 28 34 1 42 30 31 1 43 30 44 1 44 30 45 1 45 31 32 2 46 31 33 1 47 34 35 2 48 34 36 1 @MOLECULE ZINC19850691 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.7819 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5242 3 O1 0.0204 -0.6193 1.0545 O.co2 1 <0> -0.7287 4 O2 0.0003 -0.6079 -1.0571 O.co2 1 <0> -0.7316 5 P1 1.6919 2.1338 -0.0026 P.3 1 <0> 2.2484 6 O3 2.4866 1.5132 1.1964 O.2 1 <0> -1.1918 7 O4 2.3851 1.7361 -1.3502 O.3 1 <0> -1.1944 8 O5 1.6738 3.6943 0.1347 O.3 1 <0> -1.2086 9 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0322 10 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0322 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 1 10 1 5 2 3 2 6 2 4 1 7 5 6 2 8 5 7 1 9 5 8 1 @MOLECULE ZINC24690773 18 18 0 0 0 SMALL USER_CHARGES 3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 1.0519 2.3202 0.0045 C.2 1 <0> -0.0281 2 C2 -0.0184 1.5028 0.0103 C.2 1 <0> 0.0732 3 N1 -1.1283 2.3037 0.0192 N.pl3 1 <0> -0.5315 4 H1 -2.1317 1.8530 0.0192 H 1 <0> 0.5021 5 C3 -0.6974 3.5835 0.0266 C.cat 1 <0> 0.2981 6 N2 0.6075 3.5857 0.0147 N.pl3 1 <0> -0.4934 7 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0506 8 C5 0.1478 -0.5200 1.4350 C.3 1 <0> -0.1562 9 C6 0.1682 -2.0269 1.4267 C.2 1 <0> 0.4564 10 O1 0.0757 -2.6266 0.3819 O.co2 1 <0> -0.6349 11 O2 0.2892 -2.7028 2.5801 O.co2 1 <0> -0.7565 12 H2 2.0866 2.0109 -0.0065 H 1 <0> 0.2170 13 H3 -1.3282 4.4601 0.0362 H 1 <0> 0.2549 14 H4 -0.9367 -0.3812 -0.4298 H 1 <0> 0.0958 15 H5 0.8511 -0.3559 -0.6025 H 1 <0> 0.1125 16 H6 1.0866 -0.1429 1.8668 H 1 <0> 0.0738 17 H7 -0.7011 -0.1681 2.0395 H 1 <0> 0.0674 18 H8 1.3241 4.4203 0.0122 H 1 <0> 0.5001 @BOND 1 1 6 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 13 1 10 6 18 1 11 7 8 1 12 7 14 1 13 7 15 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC19202633 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7143 1.7934 1.2496 C.3 1 <0> -0.1332 2 C2 -0.4717 2.6704 1.4159 C.3 1 <0> -0.1126 3 C3 0.5287 1.9683 2.3364 C.3 1 <0> -0.1333 4 C4 0.9306 0.6255 1.7230 C.3 1 <0> 0.0095 5 H1 1.3895 0.7939 0.7488 H 1 <0> 0.1372 6 C5 -0.3120 -0.2515 1.5567 C.3 1 <0> 0.0260 7 H2 -0.7709 -0.4199 2.5310 H 1 <0> 0.1412 8 C6 -1.3124 0.4506 0.6363 C.3 1 <0> -0.1290 9 N1 0.0738 -1.5408 0.9679 N.4 1 <0> -0.3150 10 C7 -1.1156 -2.3918 0.8301 C.3 1 <0> -0.0750 11 C8 -2.0182 -1.8250 -0.2353 C.2 1 <0> 0.5006 12 O1 -1.6172 -0.9321 -0.9622 O.co2 1 <0> -0.6666 13 O2 -3.1494 -2.2593 -0.3704 O.co2 1 <0> -0.6685 14 C9 0.6707 -1.3157 -0.3554 C.3 1 <0> -0.1474 15 C10 0.9421 -2.6425 -1.0164 C.2 1 <0> 0.5045 16 O3 0.6576 -3.6795 -0.4416 O.co2 1 <0> -0.6765 17 O4 1.4461 -2.6791 -2.1259 O.co2 1 <0> -0.6753 18 N2 1.8910 -0.0486 2.6068 N.4 1 <0> -0.3500 19 C11 3.1671 0.6788 2.5887 C.3 1 <0> -0.0852 20 C12 4.2042 -0.1072 3.3488 C.2 1 <0> 0.4878 21 O5 3.9422 -1.2250 3.7591 O.co2 1 <0> -0.6575 22 O6 5.3053 0.3747 3.5535 O.co2 1 <0> -0.6612 23 C13 1.3614 -0.0744 3.9767 C.3 1 <0> -0.0927 24 C14 0.3605 -1.1934 4.1074 C.2 1 <0> 0.5047 25 O7 0.2277 -2.0011 3.2038 O.co2 1 <0> -0.6773 26 O8 -0.3165 -1.2910 5.1167 O.co2 1 <0> -0.6381 27 H3 -2.1732 1.6251 2.2239 H 1 <0> 0.0603 28 H4 -2.4269 2.2936 0.5939 H 1 <0> 0.0741 29 H5 -0.0128 2.8388 0.4417 H 1 <0> 0.0717 30 H6 -0.7580 3.6271 1.8529 H 1 <0> 0.0725 31 H7 1.4139 2.5931 2.4548 H 1 <0> 0.0873 32 H8 0.0698 1.8000 3.3106 H 1 <0> 0.0923 33 H9 -2.1976 -0.1742 0.5178 H 1 <0> 0.1258 34 H10 -0.8535 0.6189 -0.3380 H 1 <0> 0.1131 35 H11 -0.8106 -3.3999 0.5493 H 1 <0> 0.1682 36 H12 -1.6504 -2.4252 1.7793 H 1 <0> 0.1053 37 H13 -0.0181 -0.7372 -0.9710 H 1 <0> 0.2088 38 H14 1.6061 -0.7674 -0.2435 H 1 <0> 0.0692 39 H15 3.4953 0.8114 1.5578 H 1 <0> 0.1181 40 H16 3.0358 1.6545 3.0566 H 1 <0> 0.1200 41 H17 2.1791 -0.2344 4.6795 H 1 <0> 0.1423 42 H18 0.8746 0.8759 4.1960 H 1 <0> 0.1233 43 H19 0.7459 -1.9965 1.5669 H 1 <0> 0.4093 44 H20 2.0380 -0.9936 2.2852 H 1 <0> 0.4212 @BOND 1 1 8 1 2 1 2 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 9 14 1 21 9 43 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 2 26 11 13 1 27 14 15 1 28 14 37 1 29 14 38 1 30 15 16 2 31 15 17 1 32 18 19 1 33 18 23 1 34 18 44 1 35 19 20 1 36 19 39 1 37 19 40 1 38 20 21 2 39 20 22 1 40 23 24 1 41 23 41 1 42 23 42 1 43 24 25 2 44 24 26 1 @MOLECULE ZINC02584391 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0879 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5470 3 C2 -1.0924 -0.8326 0.0025 C.2 1 <0> 0.4258 4 N2 -2.3884 -0.6851 0.0095 N.2 1 <0> -0.4861 5 C3 -3.2200 -1.7381 0.0074 C.2 1 <0> 0.6804 6 O1 -4.4161 -1.5185 0.0139 O.2 1 <0> -0.4449 7 N3 -2.8171 -3.0166 -0.0019 N.am 1 <0> -0.6730 8 C4 -1.5018 -3.3387 -0.0100 C.2 1 <0> 0.5938 9 O2 -1.1321 -4.4951 -0.0188 O.2 1 <0> -0.4113 10 C5 -0.5312 -2.2137 -0.0081 C.2 1 <0> 0.1587 11 N4 0.7602 -2.0903 -0.0136 N.2 1 <0> -0.3680 12 C6 1.0990 -0.7885 -0.0131 C.2 1 <0> 0.6449 13 O3 2.2410 -0.3745 -0.0223 O.2 1 <0> -0.3973 14 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1074 15 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0928 16 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0929 17 H4 -3.4802 -3.7245 -0.0024 H 1 <0> 0.4428 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 12 am 6 2 3 1 7 3 10 1 8 3 4 2 9 4 5 1 10 5 6 2 11 5 7 am 12 7 8 am 13 7 17 1 14 8 9 2 15 8 10 1 16 10 11 2 17 11 12 1 18 12 13 2 @MOLECULE ZINC19798475 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3194 1.6125 0.4165 C.3 1 <0> -0.1157 2 C2 0.8801 2.4411 -0.0478 C.3 1 <0> -0.1158 3 C3 1.5624 1.7370 -1.2223 C.3 1 <0> -0.1345 4 C4 2.0397 0.3524 -0.7793 C.3 1 <0> 0.0037 5 H1 2.7482 0.4580 0.0423 H 1 <0> 0.1620 6 C5 0.8402 -0.4761 -0.3151 C.3 1 <0> 0.0053 7 H2 0.1317 -0.5817 -1.1367 H 1 <0> 0.1604 8 C6 0.1578 0.2280 0.8594 C.3 1 <0> -0.1347 9 N1 1.2984 -1.8055 0.1102 N.4 1 <0> -0.3395 10 C7 2.1878 -1.6685 1.2713 C.3 1 <0> -0.1073 11 C8 2.7855 -3.0105 1.6073 C.2 1 <0> 0.5005 12 O1 2.5878 -3.9661 0.8764 O.co2 1 <0> -0.6703 13 O2 3.4668 -3.1406 2.6100 O.co2 1 <0> -0.6594 14 C9 0.1385 -2.6293 0.4763 C.3 1 <0> -0.0828 15 C10 -0.6809 -2.9185 -0.7550 C.2 1 <0> 0.4949 16 O3 -0.2726 -2.5791 -1.8525 O.co2 1 <0> -0.6723 17 O4 -1.7520 -3.4919 -0.6535 O.co2 1 <0> -0.6612 18 N2 2.6948 -0.3236 -1.9070 N.4 1 <0> -0.3390 19 C11 1.7818 -0.3534 -3.0575 C.3 1 <0> -0.1044 20 C12 2.4049 -1.1529 -4.1727 C.2 1 <0> 0.4988 21 O5 3.5073 -1.6517 -4.0230 O.co2 1 <0> -0.6685 22 O6 1.8065 -1.3010 -5.2246 O.co2 1 <0> -0.6568 23 C13 3.9176 0.4045 -2.2710 C.3 1 <0> -0.0882 24 C14 4.9177 0.2995 -1.1486 C.2 1 <0> 0.4949 25 O7 4.6861 -0.4186 -0.1909 O.co2 1 <0> -0.6731 26 O8 5.9584 0.9327 -1.1982 O.co2 1 <0> -0.6612 27 H3 -0.8056 2.1142 1.2532 H 1 <0> 0.0808 28 H4 -1.0279 1.5070 -0.4051 H 1 <0> 0.0755 29 H5 0.5401 3.4275 -0.3633 H 1 <0> 0.0807 30 H6 1.5886 2.5467 0.7738 H 1 <0> 0.0755 31 H7 0.8540 1.6314 -2.0439 H 1 <0> 0.0904 32 H8 2.4170 2.3272 -1.5530 H 1 <0> 0.0955 33 H9 0.8663 0.3336 1.6810 H 1 <0> 0.0904 34 H10 -0.6968 -0.3623 1.1901 H 1 <0> 0.0959 35 H11 2.9856 -0.9639 1.0368 H 1 <0> 0.1482 36 H12 1.6175 -1.3009 2.1244 H 1 <0> 0.1135 37 H13 0.4822 -3.5671 0.9126 H 1 <0> 0.1463 38 H14 -0.4731 -2.0935 1.2022 H 1 <0> 0.1100 39 H15 0.8397 -0.8151 -2.7618 H 1 <0> 0.1430 40 H16 1.5958 0.6645 -3.4001 H 1 <0> 0.1153 41 H17 4.3418 -0.0279 -3.1772 H 1 <0> 0.1561 42 H18 3.6774 1.4531 -2.4468 H 1 <0> 0.1080 43 H19 1.7989 -2.2467 -0.6467 H 1 <0> 0.4199 44 H20 2.9320 -1.2677 -1.6414 H 1 <0> 0.4190 @BOND 1 1 8 1 2 1 2 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 18 1 14 6 7 1 15 6 8 1 16 6 9 1 17 8 33 1 18 8 34 1 19 9 10 1 20 9 14 1 21 9 43 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 2 26 11 13 1 27 14 15 1 28 14 37 1 29 14 38 1 30 15 16 2 31 15 17 1 32 18 19 1 33 18 23 1 34 18 44 1 35 19 20 1 36 19 39 1 37 19 40 1 38 20 21 2 39 20 22 1 40 23 24 1 41 23 41 1 42 23 42 1 43 24 25 2 44 24 26 1 @MOLECULE ZINC13527382 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0181 1.4852 0.0102 C.2 1 <0> 0.0819 2 N1 -1.2826 1.8267 0.0190 N.2 1 <0> -0.4730 3 C2 -2.0404 0.7142 0.0172 C.2 1 <0> 0.5476 4 O1 -3.3926 0.7147 0.0246 O.3 1 <0> -0.6345 5 N2 -1.2996 -0.3753 0.0072 N.2 1 <0> -0.6474 6 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3779 7 N3 1.1607 -0.6095 -0.0123 N.2 1 <0> -0.5871 8 C4 2.3181 0.0990 -0.0195 C.2 1 <0> 0.5438 9 N4 2.3677 1.4522 -0.0123 N.2 1 <0> -0.6413 10 C5 1.2743 2.1845 0.0016 C.2 1 <0> 0.5036 11 O2 1.3380 3.5350 0.0078 O.3 1 <0> -0.6540 12 N5 3.4493 -0.5623 -0.0339 N.2 1 <0> -0.7336 13 H1 3.4440 -1.5323 -0.0391 H 1 <0> 0.3160 @BOND 1 1 6 1 2 1 10 1 3 1 2 2 4 2 3 1 5 3 4 1 6 3 5 2 7 5 6 1 8 6 7 2 9 7 8 1 10 8 9 1 11 8 12 2 12 9 10 2 13 10 11 1 14 12 13 1 @MOLECULE ZINC01571045 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3571 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5948 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5052 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1091 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3131 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5420 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4683 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2678 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4683 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3161 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1260 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0349 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0880 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0483 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0943 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0892 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1129 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3456 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1383 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7572 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2118 22 O3 0.0407 -9.2492 2.1635 O.2 1 <0> -1.1091 23 O4 2.0795 -8.4854 3.5409 O.3 1 <0> -0.8973 24 O5 -0.2208 -7.3573 3.8121 O.3 1 <0> -1.1055 25 O6 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5323 26 O7 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5285 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8212 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2032 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2242 30 H7 -0.6457 -5.9155 1.2786 H 1 <0> 0.0691 31 H8 -0.3118 -7.2567 0.1570 H 1 <0> 0.0728 32 H9 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3837 33 H10 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3826 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4082 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4178 36 H13 1.9334 -9.1247 4.2515 H 1 <0> 0.4146 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 36 1 35 25 32 1 36 26 33 1 37 27 34 1 38 27 35 1 @MOLECULE ZINC17860482 20 20 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0473 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1185 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1380 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0016 5 H2 -1.8557 -0.2436 -1.0733 H 1 <0> 0.1435 6 C4 -1.4346 -2.0445 0.0260 C.2 1 <0> 0.3769 7 C5 -2.3259 -2.2893 1.2346 C.3 1 <0> -0.0129 8 C6 -3.0580 -0.9703 1.4058 C.2 1 <0> 0.4693 9 O1 -4.1670 -0.8127 1.8588 O.2 1 <0> -0.4066 10 O2 -2.2292 -0.0108 0.9536 O.3 1 <0> -0.3289 11 O3 -3.2497 -3.3476 0.9728 O.3 1 <0> -0.5199 12 O4 -0.8662 -2.8596 -0.6602 O.2 1 <0> -0.3602 13 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5420 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5626 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0627 17 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3802 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3865 19 H7 -3.8419 -3.5445 1.7115 H 1 <0> 0.4004 20 H8 -1.7250 -2.5149 2.1156 H 1 <0> 0.1460 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 5 1 10 4 6 1 11 6 12 2 12 6 7 1 13 7 11 1 14 7 8 1 15 7 20 1 16 8 9 2 17 8 10 1 18 11 19 1 19 13 17 1 20 14 18 1 @MOLECULE ZINC14419577 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3012 0.0092 C.2 1 <0> -0.0519 2 C2 1.2392 2.0545 0.0013 C.2 1 <0> 0.5094 3 O1 1.2257 3.2724 0.0084 O.2 1 <0> -0.5520 4 N1 2.4129 1.3848 -0.0136 N.am 1 <0> -0.6085 5 C3 2.3936 0.0118 -0.0208 C.ar 1 <0> 0.4382 6 C4 1.1619 -0.6745 -0.0127 C.ar 1 <0> -0.1903 7 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.3137 8 C5 1.1853 -2.0877 -0.0201 C.ar 1 <0> 0.5216 9 O2 0.0340 -2.7982 -0.0133 O.3 1 <0> -0.6301 10 N3 2.3594 -2.7012 -0.0341 N.ar 1 <0> -0.6611 11 C6 3.4947 -2.0132 -0.0413 C.ar 1 <0> 0.6342 12 N4 3.5220 -0.6888 -0.0349 N.ar 1 <0> -0.6728 13 N5 4.6903 -2.7030 -0.0555 N.pl3 1 <0> -0.8241 14 H1 -0.9590 1.8267 0.0255 H 1 <0> 0.1765 15 H2 4.6906 -3.6730 -0.0600 H 1 <0> 0.4105 16 H3 5.5302 -2.2177 -0.0609 H 1 <0> 0.4050 17 H4 3.2551 1.8660 -0.0194 H 1 <0> 0.4089 @BOND 1 1 7 2 2 1 2 1 3 1 14 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 17 1 8 5 12 ar 9 5 6 ar 10 6 7 1 11 6 8 ar 12 8 9 1 13 8 10 ar 14 10 11 ar 15 11 12 ar 16 11 13 1 17 13 15 1 18 13 16 1 @MOLECULE ZINC14419577 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3037 0.0092 C.2 1 <0> 0.0054 2 C2 1.1911 2.0432 0.0017 C.2 1 <0> 0.5060 3 N1 2.3773 1.3976 -0.0132 N.am 1 <0> -0.5918 4 C3 2.3847 0.0280 -0.0206 C.2 1 <0> 0.4545 5 C4 1.1598 -0.6679 -0.0126 C.2 1 <0> -0.1700 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.3262 7 C5 1.1995 -2.1345 -0.0209 C.2 1 <0> 0.5889 8 O1 0.1755 -2.7937 -0.0150 O.2 1 <0> -0.4743 9 N3 2.4153 -2.7278 -0.0357 N.am 1 <0> -0.6592 10 H1 2.4803 -3.6956 -0.0415 H 1 <0> 0.4245 11 C6 3.5475 -1.9729 -0.0429 C.2 1 <0> 0.6945 12 N4 4.7578 -2.6090 -0.0584 N.pl3 1 <0> -0.8013 13 N5 3.5278 -0.6574 -0.0348 N.2 1 <0> -0.6174 14 O2 1.1599 3.2613 0.0081 O.2 1 <0> -0.5122 15 H2 -0.9614 1.8249 0.0256 H 1 <0> 0.1952 16 H3 4.7963 -3.5782 -0.0639 H 1 <0> 0.4231 17 H4 5.5779 -2.0910 -0.0637 H 1 <0> 0.4355 18 H5 3.2098 1.8953 -0.0188 H 1 <0> 0.4248 @BOND 1 1 6 2 2 1 2 1 3 1 15 1 4 2 3 am 5 2 14 2 6 3 4 1 7 3 18 1 8 4 13 1 9 4 5 2 10 5 6 1 11 5 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 11 1 16 11 12 1 17 11 13 2 18 12 16 1 19 12 17 1 @MOLECULE ZINC06627681 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0236 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2966 3 C2 0.6062 -0.6075 -1.0565 C.ar 1 <0> 0.1590 4 C3 1.1731 0.1601 -2.0626 C.ar 1 <0> -0.2276 5 C4 1.7874 -0.4523 -3.1388 C.ar 1 <0> -0.0278 6 C5 1.8393 -1.8314 -3.2169 C.ar 1 <0> -0.2351 7 C6 1.2749 -2.6062 -2.2150 C.ar 1 <0> 0.1601 8 C7 0.6613 -1.9944 -1.1284 C.ar 1 <0> 0.0371 9 O2 0.1111 -2.7512 -0.1402 O.3 1 <0> -0.3127 10 C8 -1.2598 -3.1236 -0.2953 C.3 1 <0> 0.0346 11 O3 1.3261 -3.9630 -2.2930 O.3 1 <0> -0.2955 12 C9 1.9770 -4.5231 -3.4352 C.3 1 <0> 0.0221 13 C10 2.4017 0.3858 -4.2302 C.3 1 <0> -0.0295 14 C11 3.8422 0.6725 -3.8928 C.ar 1 <0> -0.2227 15 C12 4.1975 1.8410 -3.2477 C.ar 1 <0> 0.2105 16 N1 5.4726 2.0633 -2.9647 N.ar 1 <0> -0.5697 17 C13 6.4065 1.1822 -3.2920 C.ar 1 <0> 0.6625 18 N2 6.1075 0.0504 -3.9114 N.ar 1 <0> -0.5720 19 C14 4.8475 -0.2398 -4.2201 C.ar 1 <0> 0.5372 20 N3 4.5370 -1.4272 -4.8628 N.pl3 1 <0> -0.7792 21 N4 7.7275 1.4516 -2.9793 N.pl3 1 <0> -0.7906 22 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0555 23 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0607 24 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1087 25 H4 1.1343 1.2379 -2.0054 H 1 <0> 0.1378 26 H5 2.3199 -2.3061 -4.0596 H 1 <0> 0.1268 27 H6 -1.3771 -3.7054 -1.2095 H 1 <0> 0.0473 28 H7 -1.5724 -3.7233 0.5596 H 1 <0> 0.0987 29 H8 -1.8756 -2.2262 -0.3542 H 1 <0> 0.0474 30 H9 1.4660 -4.1967 -4.3410 H 1 <0> 0.0599 31 H10 3.0141 -4.1888 -3.4626 H 1 <0> 0.0544 32 H11 1.9474 -5.6109 -3.3732 H 1 <0> 0.1103 33 H12 2.3506 -0.1544 -5.1756 H 1 <0> 0.0994 34 H13 1.8554 1.3249 -4.3183 H 1 <0> 0.1128 35 H14 3.4440 2.5659 -2.9772 H 1 <0> 0.2147 36 H15 3.6157 -1.6298 -5.0887 H 1 <0> 0.4275 37 H16 7.9600 2.2771 -2.5260 H 1 <0> 0.4311 38 H17 8.4208 0.8149 -3.2134 H 1 <0> 0.4453 39 H18 5.2409 -2.0558 -5.0868 H 1 <0> 0.4288 40 H19 5.7260 2.8827 -2.5117 H 1 <0> 0.4452 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 27 1 19 10 28 1 20 10 29 1 21 11 12 1 22 12 30 1 23 12 31 1 24 12 32 1 25 13 14 1 26 13 33 1 27 13 34 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 35 1 32 16 17 ar 33 16 40 1 34 17 18 ar 35 17 21 1 36 18 19 ar 37 19 20 1 38 20 36 1 39 20 39 1 40 21 37 1 41 21 38 1 @MOLECULE ZINC30730321 23 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1136 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0980 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1696 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0515 5 H2 -1.8371 -0.2498 1.1074 H 1 <0> 0.2246 6 C4 -1.4331 -2.0456 -0.0024 C.2 1 <0> 0.4894 7 C5 -2.3431 -2.2895 -1.1973 C.3 1 <0> -0.0165 8 C6 -3.0789 -0.9708 -1.3551 C.2 1 <0> 0.5338 9 O1 -4.1949 -0.8135 -1.7905 O.2 1 <0> -0.2574 10 O2 -2.2449 -0.0074 -0.9117 O.3 1 <0> -0.2438 11 O3 -1.5731 -2.5793 -2.3657 O.3 1 <0> -0.0936 12 O4 -0.8534 -2.8613 0.6736 O.2 1 <0> -0.1754 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5221 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7346 15 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2025 16 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.0823 17 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8927 18 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.0715 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0861 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0899 21 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3945 22 H6 -3.0439 -3.0976 -0.9878 H 1 <0> 0.2136 23 H7 3.5588 4.7031 0.1323 H 1 <0> 0.4229 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 12 2 13 7 8 1 14 7 11 1 15 7 22 1 16 8 9 2 17 8 10 1 18 13 21 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC30730321 23 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1113 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0955 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1551 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0592 5 H2 -2.0405 -0.1625 -0.6818 H 1 <0> 0.2216 6 C4 -1.4179 -2.0522 0.1313 C.2 1 <0> 0.4774 7 O1 -1.0136 -2.7926 -0.7327 O.2 1 <0> -0.1628 8 C5 -2.0398 -2.4197 1.4706 C.3 1 <0> -0.0149 9 C6 -2.7071 -1.1304 1.9151 C.2 1 <0> 0.5365 10 O2 -1.9815 -0.1240 1.3931 O.3 1 <0> -0.2178 11 O3 -3.6959 -1.0279 2.6020 O.2 1 <0> -0.2577 12 O4 -3.0083 -3.4578 1.3080 O.3 1 <0> -0.1087 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5144 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7383 15 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2035 16 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.0876 17 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8944 18 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.0857 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0801 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0907 21 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3966 22 H6 -1.2703 -2.7190 2.1821 H 1 <0> 0.2327 23 H7 3.5588 4.7031 0.1323 H 1 <0> 0.4222 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 1 12 6 7 2 13 8 9 1 14 8 12 1 15 8 22 1 16 9 10 1 17 9 11 2 18 13 21 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC30730324 23 23 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1102 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0982 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1704 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0571 5 H2 -1.8605 -0.2319 -1.0675 H 1 <0> 0.2291 6 C4 -1.4319 -2.0465 0.0017 C.2 1 <0> 0.4850 7 O1 -0.8669 -2.8498 -0.7010 O.2 1 <0> -0.1734 8 C5 -2.3157 -2.3119 1.2116 C.3 1 <0> -0.0159 9 C6 -3.0485 -0.9967 1.4082 C.2 1 <0> 0.5360 10 O2 -2.2235 -0.0291 0.9665 O.3 1 <0> -0.2269 11 O3 -4.1551 -0.8479 1.8697 O.2 1 <0> -0.2566 12 O4 -3.2398 -3.3671 0.9383 O.3 1 <0> -0.1048 13 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5271 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7384 15 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2037 16 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.0873 17 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8943 18 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.0849 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0854 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0864 21 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3925 22 H6 -1.7092 -2.5480 2.0859 H 1 <0> 0.2332 23 H7 3.5588 4.7031 0.1323 H 1 <0> 0.4222 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 1 12 6 7 2 13 8 9 1 14 8 12 1 15 8 22 1 16 9 10 1 17 9 11 2 18 13 21 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0472 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1137 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1211 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0002 5 C4 -1.4233 -2.0473 0.2133 C.2 1 <0> 0.3400 6 C5 -1.9805 -2.3520 1.4602 C.2 1 <0> 0.0007 7 C6 -2.3015 -1.2006 2.1065 C.2 1 <0> 0.3927 8 O1 -2.8584 -1.1575 3.3346 O.3 1 <0> -0.4646 9 O2 -2.0002 -0.1100 1.3819 O.3 1 <0> -0.2581 10 O3 -2.1719 -3.6104 1.9510 O.3 1 <0> -0.3453 11 O4 -1.0230 -2.8288 -0.6289 O.2 1 <0> -0.3446 12 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5245 13 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5612 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0582 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0693 16 H4 0.0804 -0.1829 -2.0137 H 1 <0> 0.3820 17 H5 1.3852 2.9853 0.0049 H 1 <0> 0.3871 18 H6 -2.0384 -0.1949 -0.6974 H 1 <0> 0.1564 19 H7 -2.5703 -3.6326 2.8319 H 1 <0> 0.4297 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 9 1 9 4 18 1 10 4 5 1 11 5 11 2 12 5 6 1 13 6 10 1 14 6 7 2 15 7 8 1 16 7 9 1 17 10 19 1 18 12 16 1 19 13 17 1 @MOLECULE ZINC17860482 19 19 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0469 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1136 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1417 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> -0.0023 5 C4 -1.4537 -2.0353 0.0803 C.2 1 <0> 0.3479 6 C5 -2.2550 -2.2447 1.2081 C.2 1 <0> 0.0041 7 C6 -2.6908 -1.0484 1.6828 C.2 1 <0> 0.3901 8 O1 -3.4849 -0.9127 2.7650 O.3 1 <0> -0.4644 9 O2 -2.2394 -0.0161 0.9507 O.3 1 <0> -0.2645 10 O3 -2.5526 -3.4618 1.7477 O.3 1 <0> -0.3445 11 O4 -0.8974 -2.8777 -0.5988 O.2 1 <0> -0.3542 12 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5404 13 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5616 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0647 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0626 16 H4 0.1188 -0.2046 2.0138 H 1 <0> 0.3784 17 H5 1.3852 2.9853 0.0049 H 1 <0> 0.3872 18 H6 -1.8555 -0.2655 -1.0797 H 1 <0> 0.1649 19 H7 -3.1217 -3.4175 2.5283 H 1 <0> 0.4296 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 9 1 9 4 18 1 10 4 5 1 11 5 11 2 12 5 6 1 13 6 10 1 14 6 7 2 15 7 8 1 16 7 9 1 17 10 19 1 18 12 16 1 19 13 17 1 @MOLECULE ZINC33979258 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.2106 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4344 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2116 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3512 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4555 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3152 7 H1 -0.9643 -1.7801 0.5985 H 1 <0> 0.1139 8 C5 -1.5576 -1.2727 -1.4355 C.3 1 <0> 0.0343 9 H2 -1.1615 -2.2562 -1.6880 H 1 <0> 0.0871 10 C6 -3.1022 -1.3006 -1.4122 C.3 1 <0> 0.0456 11 H3 -3.4698 -2.2981 -1.6533 H 1 <0> 0.0844 12 C7 -3.4625 -0.9280 0.0430 C.3 1 <0> 0.0853 13 H4 -3.6134 -1.8282 0.6389 H 1 <0> 0.0962 14 O1 -2.3197 -0.1901 0.5309 O.3 1 <0> -0.3435 15 C8 -4.7177 -0.0536 0.0738 C.3 1 <0> 0.1564 16 O2 -5.1003 0.1829 1.4301 O.3 1 <0> -0.7590 17 P1 -6.3822 1.0675 1.8381 P.3 1 <0> 2.2150 18 O3 -7.6398 0.5050 1.1387 O.2 1 <0> -1.1127 19 O4 -6.5861 1.0127 3.4342 O.3 1 <0> -0.8967 20 O5 -6.1591 2.5314 1.3973 O.3 1 <0> -1.1063 21 O6 -3.6343 -0.3382 -2.3248 O.3 1 <0> -0.5310 22 O7 -1.0857 -0.2915 -2.3611 O.3 1 <0> -0.5212 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6276 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6286 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6831 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6666 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4013 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5910 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5699 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2055 31 H7 -4.5099 0.8976 -0.4163 H 1 <0> 0.0727 32 H8 -5.5278 -0.5623 -0.4489 H 1 <0> 0.0706 33 H9 -3.3877 -0.4924 -3.2470 H 1 <0> 0.3725 34 H10 -1.3032 -0.4842 -3.2834 H 1 <0> 0.3699 35 H11 -7.3423 1.5248 3.7519 H 1 <0> 0.4119 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 19 35 1 30 21 33 1 31 22 34 1 32 23 24 2 33 24 25 1 34 24 26 1 35 26 27 1 36 26 28 am 37 28 29 2 @MOLECULE ZINC20233092 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1778 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4261 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2218 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3650 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4742 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3231 7 H1 -0.9744 -1.7737 -0.5945 H 1 <0> 0.1191 8 C5 -1.5281 -1.2907 1.4601 C.3 1 <0> 0.0354 9 H2 -1.3732 -0.4604 2.1491 H 1 <0> 0.0855 10 C6 -3.0387 -1.6176 1.3083 C.3 1 <0> 0.0465 11 H3 -3.5677 -1.4522 2.2469 H 1 <0> 0.0872 12 C7 -3.4882 -0.6002 0.2376 C.3 1 <0> 0.0902 13 H4 -3.9500 0.2624 0.7180 H 1 <0> 0.1063 14 O1 -2.3212 -0.1886 -0.4865 O.3 1 <0> -0.3471 15 C8 -4.4862 -1.2584 -0.7172 C.3 1 <0> 0.1398 16 O2 -4.9851 -0.2811 -1.6326 O.3 1 <0> -0.7570 17 P1 -6.0587 -0.6239 -2.7824 P.3 1 <0> 2.2139 18 O3 -7.3051 -1.2774 -2.1448 O.2 1 <0> -1.1128 19 O4 -6.4898 0.7321 -3.5357 O.3 1 <0> -0.8966 20 O5 -5.4289 -1.6007 -3.8003 O.3 1 <0> -1.1070 21 O6 -3.2255 -2.9587 0.8515 O.3 1 <0> -0.5349 22 O7 -0.7899 -2.4426 1.8725 O.3 1 <0> -0.5192 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6097 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6278 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6760 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6668 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4014 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5923 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5716 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2055 31 H7 -3.9883 -2.0543 -1.2711 H 1 <0> 0.0688 32 H8 -5.3144 -1.6768 -0.1454 H 1 <0> 0.0678 33 H9 -2.8787 -3.6312 1.4537 H 1 <0> 0.3816 34 H10 -0.9835 -2.7316 2.7747 H 1 <0> 0.3739 35 H11 -7.1363 0.6008 -4.2427 H 1 <0> 0.4117 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 19 35 1 30 21 33 1 31 22 34 1 32 23 24 2 33 24 25 1 34 24 26 1 35 26 27 1 36 26 28 am 37 28 29 2 @MOLECULE ZINC33979259 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1855 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4248 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2190 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3610 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4713 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3194 7 H1 -0.9681 -1.7815 0.5977 H 1 <0> 0.1141 8 C5 -1.5735 -1.2649 -1.4387 C.3 1 <0> 0.0330 9 H2 -1.4363 -0.4208 -2.1145 H 1 <0> 0.0900 10 C6 -3.0752 -1.6039 -1.2759 C.3 1 <0> 0.0472 11 H3 -3.2155 -2.6811 -1.1855 H 1 <0> 0.0913 12 C7 -3.4830 -0.8954 0.0304 C.3 1 <0> 0.0872 13 H4 -3.8018 -1.6321 0.7677 H 1 <0> 0.0964 14 O1 -2.3262 -0.1910 0.5162 O.3 1 <0> -0.3434 15 C8 -4.6204 0.0901 -0.2455 C.3 1 <0> 0.1526 16 O2 -5.0699 0.6559 0.9873 O.3 1 <0> -0.7583 17 P1 -6.2603 1.7365 1.0737 P.3 1 <0> 2.2145 18 O3 -7.5224 1.1684 0.3872 O.2 1 <0> -1.1125 19 O4 -6.5861 2.0536 2.6182 O.3 1 <0> -0.8967 20 O5 -5.8277 3.0373 0.3611 O.3 1 <0> -1.1066 21 O6 -3.8256 -1.0940 -2.3799 O.3 1 <0> -0.5433 22 O7 -0.8393 -2.4035 -1.8932 O.3 1 <0> -0.5274 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6123 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6278 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6786 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6668 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4015 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5919 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5693 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2103 31 H7 -4.2622 0.8842 -0.9006 H 1 <0> 0.0660 32 H8 -5.4460 -0.4337 -0.7273 H 1 <0> 0.0758 33 H9 -3.5688 -1.4652 -3.2351 H 1 <0> 0.3780 34 H10 -1.0584 -2.6789 -2.7938 H 1 <0> 0.3749 35 H11 -7.2953 2.6984 2.7462 H 1 <0> 0.4118 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 19 35 1 30 21 33 1 31 22 34 1 32 23 24 2 33 24 25 1 34 24 26 1 35 26 27 1 36 26 28 am 37 28 29 2 @MOLECULE ZINC33979260 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1844 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4279 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2171 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3653 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4679 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3111 7 H1 -0.9673 -1.7711 -0.5961 H 1 <0> 0.1349 8 C5 -1.5008 -1.3040 1.4538 C.3 1 <0> 0.0416 9 H2 -1.5147 -2.3902 1.5436 H 1 <0> 0.0896 10 C6 -2.9139 -0.7218 1.7006 C.3 1 <0> 0.0459 11 H3 -2.9908 -0.2984 2.7020 H 1 <0> 0.0881 12 C7 -3.0004 0.3885 0.6225 C.3 1 <0> 0.0767 13 H4 -2.4949 1.2927 0.9614 H 1 <0> 0.0989 14 O1 -2.3103 -0.1870 -0.5120 O.3 1 <0> -0.3322 15 C8 -4.4597 0.6878 0.2733 C.3 1 <0> 0.1536 16 O2 -4.5158 1.7910 -0.6332 O.3 1 <0> -0.7572 17 P1 -5.8975 2.3796 -1.2136 P.3 1 <0> 2.2165 18 O3 -6.8318 2.7515 -0.0407 O.2 1 <0> -1.1127 19 O4 -5.5935 3.6924 -2.0946 O.3 1 <0> -0.8955 20 O5 -6.5806 1.3127 -2.0979 O.3 1 <0> -1.1081 21 O6 -3.9187 -1.7161 1.4914 O.3 1 <0> -0.5397 22 O7 -0.5580 -0.7398 2.3676 O.3 1 <0> -0.5283 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6240 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6284 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6837 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6672 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4006 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5912 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5719 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.1999 31 H7 -4.9088 -0.1890 -0.1932 H 1 <0> 0.0724 32 H8 -5.0072 0.9363 1.1824 H 1 <0> 0.0695 33 H9 -3.8498 -2.4760 2.0854 H 1 <0> 0.3775 34 H10 -0.7203 -0.9703 3.2925 H 1 <0> 0.3754 35 H11 -6.3823 4.1010 -2.4767 H 1 <0> 0.4119 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 19 35 1 30 21 33 1 31 22 34 1 32 23 24 2 33 24 25 1 34 24 26 1 35 26 27 1 36 26 28 am 37 28 29 2 @MOLECULE ZINC12503222 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5408 0.9427 2.9430 C.2 1 <0> -0.1595 2 C2 0.6481 1.4498 2.5349 C.2 1 <0> 0.1084 3 N1 1.4226 0.6589 1.8149 N.2 1 <0> -0.4814 4 C3 1.0491 -0.5655 1.5116 C.2 1 <0> 0.1948 5 S1 -0.4630 -0.6962 2.2389 S.3 1 <0> 0.1504 6 N2 1.7361 -1.5193 0.7700 N.pl3 1 <0> -0.5707 7 C4 1.1620 -2.7393 0.5229 C.cat 1 <0> 0.7572 8 N3 1.8838 -3.7166 -0.0228 N.pl3 1 <0> -0.7684 9 N4 -0.1174 -2.9474 0.8285 N.pl3 1 <0> -0.7928 10 C5 1.0672 2.8539 2.8868 C.3 1 <0> -0.0298 11 S2 1.9731 2.8385 4.4584 S.3 1 <0> -0.2308 12 C6 2.4008 4.5795 4.7354 C.3 1 <0> -0.0845 13 C7 3.1787 4.7112 6.0463 C.3 1 <0> -0.1409 14 C8 3.6321 6.1378 6.2202 C.2 1 <0> 0.5038 15 N5 2.9088 6.9682 6.8983 N.2 1 <0> -0.9665 16 S3 1.5370 6.4400 7.6609 S.o2 1 <0> 2.6543 17 O1 0.6319 6.0433 6.6398 O.2 1 <0> -1.1012 18 O2 1.9593 5.5560 8.6902 O.2 1 <0> -1.1004 19 N6 0.8586 7.7509 8.4116 N.2 1 <0> -1.3386 20 N7 4.8106 6.5551 5.6599 N.pl3 1 <0> -0.8311 21 H1 -1.3187 1.4019 3.5349 H 1 <0> 0.2235 22 H2 1.4776 -4.5799 -0.1976 H 1 <0> 0.4493 23 H3 -0.7349 -2.2003 0.8657 H 1 <0> 0.4340 24 H4 -0.4318 -3.8462 1.0138 H 1 <0> 0.4480 25 H5 1.7105 3.2489 2.1005 H 1 <0> 0.1061 26 H6 0.1828 3.4837 2.9834 H 1 <0> 0.1146 27 H7 3.0160 4.9383 3.9102 H 1 <0> 0.0880 28 H8 1.4884 5.1730 4.7931 H 1 <0> 0.1256 29 H9 2.5355 4.4302 6.8802 H 1 <0> 0.1053 30 H10 4.0480 4.0542 6.0205 H 1 <0> 0.1026 31 H11 0.0380 7.6486 8.9186 H 1 <0> 0.3211 32 H12 5.3532 5.9323 5.1513 H 1 <0> 0.4000 33 H13 5.1025 7.4734 5.7718 H 1 <0> 0.4102 34 H14 2.6217 -1.3216 0.4273 H 1 <0> 0.4543 35 H15 2.8157 -3.5650 -0.2453 H 1 <0> 0.4450 @BOND 1 1 5 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 10 1 6 3 4 2 7 4 5 1 8 4 6 1 9 6 7 1 10 6 34 1 11 7 8 2 12 7 9 1 13 8 22 1 14 8 35 1 15 9 23 1 16 9 24 1 17 10 11 1 18 10 25 1 19 10 26 1 20 11 12 1 21 12 13 1 22 12 27 1 23 12 28 1 24 13 14 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 20 1 29 15 16 1 30 16 17 2 31 16 18 2 32 16 19 1 33 19 31 1 34 20 32 1 35 20 33 1 @MOLECULE ZINC12496804 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0637 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0663 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1481 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0690 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0879 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1984 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0870 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1062 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0792 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0483 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5416 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5268 13 O3 2.1377 1.1286 3.6532 O.3 1 <0> -0.7404 14 P1 2.7732 2.1120 4.7582 P.3 1 <0> 2.1974 15 O4 1.6814 3.0707 5.2834 O.2 1 <0> -1.1050 16 O5 3.3556 1.2408 5.9805 O.3 1 <0> -0.8977 17 O6 3.9162 2.9330 4.1205 O.3 1 <0> -1.0976 18 O7 0.0305 -0.3564 2.4985 O.3 1 <0> -0.5624 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7443 20 P2 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1289 21 O9 -3.2594 3.0326 2.5088 O.2 1 <0> -1.1873 22 O10 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.1786 23 O11 -4.6570 1.1806 1.4309 O.3 1 <0> -1.1765 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5186 25 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0820 26 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0527 27 H7 0.9490 3.4356 -0.7536 H 1 <0> 0.3771 28 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3534 29 H9 -0.8474 -0.7617 2.5047 H 1 <0> 0.3792 30 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3466 31 H11 3.7548 1.7693 6.6851 H 1 <0> 0.4054 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 16 31 1 26 18 29 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 24 30 1 @MOLECULE ZINC08294944 18 18 0 0 0 SMALL USER_CHARGES 3-(1H-imidazol-4-yl)propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0129 2 C2 1.2963 -0.3761 -0.0123 C.2 1 <0> 0.0584 3 C3 1.2679 1.7816 -0.0005 C.cat 1 <0> 0.2863 4 N1 -0.0165 1.3646 0.0095 N.pl3 1 <0> -0.5164 5 H1 -0.8294 1.9469 0.0204 H 1 <0> 0.4697 6 C4 1.8104 -1.7926 -0.0249 C.3 1 <0> -0.0519 7 C5 2.7508 -1.9833 -1.2166 C.3 1 <0> -0.1615 8 C6 3.2650 -3.3999 -1.2291 C.2 1 <0> 0.4567 9 O1 2.9151 -4.1771 -0.3727 O.co2 1 <0> -0.6327 10 H2 -0.8562 -0.6596 0.0072 H 1 <0> 0.2236 11 H3 1.5957 2.8106 0.0019 H 1 <0> 0.2600 12 H4 2.3515 -1.9910 0.9003 H 1 <0> 0.1033 13 H5 0.9712 -2.4830 -0.1101 H 1 <0> 0.1124 14 H6 2.2098 -1.7850 -2.1418 H 1 <0> 0.0736 15 H7 3.5900 -1.2930 -1.1313 H 1 <0> 0.0631 16 O2 4.1116 -3.7981 -2.1916 O.co2 1 <0> -0.7563 17 N2 2.0461 0.7351 -0.0135 N.pl3 1 <0> -0.4809 18 H8 3.0726 0.7586 -0.0231 H 1 <0> 0.4799 @BOND 1 1 4 1 2 1 2 2 3 1 10 1 4 2 6 1 5 2 17 1 6 3 4 1 7 3 11 1 8 3 17 2 9 4 5 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 8 1 14 7 14 1 15 7 15 1 16 8 9 2 17 8 16 1 18 17 18 1 @MOLECULE ZINC02584391 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0999 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5636 3 C2 -1.0927 -0.8337 0.0025 C.2 1 <0> 0.3670 4 N2 -2.3907 -0.6954 0.0092 N.2 1 <0> -0.4903 5 C3 -3.2104 -1.7555 0.0072 C.2 1 <0> 0.6024 6 O1 -4.5388 -1.5197 0.0145 O.3 1 <0> -0.5865 7 N3 -2.8135 -3.0086 -0.0019 N.2 1 <0> -0.6621 8 C4 -1.5081 -3.3369 -0.0096 C.2 1 <0> 0.5612 9 O2 -1.1440 -4.4976 -0.0184 O.2 1 <0> -0.4750 10 C5 -0.5305 -2.2144 -0.0076 C.2 1 <0> 0.1448 11 N4 0.7588 -2.0910 -0.0128 N.2 1 <0> -0.4337 12 C6 1.0988 -0.7893 -0.0131 C.2 1 <0> 0.6464 13 O3 2.2407 -0.3763 -0.0229 O.2 1 <0> -0.4625 14 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0941 15 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0789 16 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0790 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 12 am 6 2 3 1 7 3 10 1 8 3 4 2 9 4 5 1 10 5 6 1 11 5 7 2 12 7 8 1 13 8 9 2 14 8 10 1 15 10 11 2 16 11 12 1 17 12 13 2 @MOLECULE ZINC13543607 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0188 2 C2 -1.3023 1.7362 0.0179 C.2 1 <0> 0.0830 3 N1 -2.0689 0.6022 0.0156 N.pl3 1 <0> -0.5090 4 H1 -3.0381 0.5627 0.0201 H 1 <0> 0.4653 5 C3 -1.2239 -0.4512 0.0057 C.cat 1 <0> 0.2903 6 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4696 7 C4 -1.8015 3.1581 0.0286 C.3 1 <0> -0.0878 8 C5 -1.8588 3.6892 -1.4051 C.3 1 <0> 0.0227 9 C6 -2.9011 2.9002 -2.2001 C.3 1 <0> 0.0898 10 F1 -4.1555 3.0465 -1.5981 F 1 <0> -0.1986 11 C7 -2.2398 5.1471 -1.3859 C.2 1 <0> 0.5036 12 O1 -1.4842 5.9809 -1.8552 O.co2 1 <0> -0.6591 13 O2 -3.3037 5.4928 -0.9010 O.co2 1 <0> -0.6697 14 N3 -0.5417 3.5356 -2.0372 N.3 1 <0> -0.8078 15 H2 0.8490 1.9835 0.0046 H 1 <0> 0.2221 16 H3 -1.5147 -1.4913 0.0014 H 1 <0> 0.2638 17 H4 -2.7986 3.1898 0.4679 H 1 <0> 0.1120 18 H5 -1.1248 3.7764 0.6183 H 1 <0> 0.1127 19 H6 -2.9419 3.2786 -3.2215 H 1 <0> 0.0852 20 H7 -2.6256 1.8457 -2.2140 H 1 <0> 0.0404 21 H8 0.1646 4.0479 -1.5304 H 1 <0> 0.3555 22 H9 -0.2920 2.5616 -2.1205 H 1 <0> 0.3104 23 H10 0.8005 -0.5548 -0.0085 H 1 <0> 0.4636 @BOND 1 1 6 1 2 1 15 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 5 1 7 3 4 1 8 5 16 1 9 5 6 2 10 6 23 1 11 7 8 1 12 7 17 1 13 7 18 1 14 8 9 1 15 8 11 1 16 8 14 1 17 9 10 1 18 9 19 1 19 9 20 1 20 11 12 2 21 11 13 1 22 14 21 1 23 14 22 1 @MOLECULE ZINC03860156 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3576 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5943 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5063 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1070 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3090 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5459 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4678 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2728 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4661 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3106 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1217 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0369 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0829 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0468 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0920 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0876 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1032 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3404 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1463 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7534 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2117 22 O3 3.8133 -8.3520 1.0326 O.2 1 <0> -1.1063 23 O4 2.6094 -8.5091 3.3050 O.3 1 <0> -0.8963 24 O5 1.6804 -9.6878 1.2109 O.3 1 <0> -1.1050 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5339 26 O7 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5288 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8200 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2035 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2281 30 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0791 31 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0672 32 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3790 33 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3804 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4086 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4187 36 H13 3.1153 -9.2769 3.6046 H 1 <0> 0.4152 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 36 1 35 25 32 1 36 26 33 1 37 27 34 1 38 27 35 1 @MOLECULE ZINC01532610 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1237 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0304 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.1365 4 N1 -1.4312 -1.9116 0.0055 N.pl3 1 <0> -0.6469 5 C3 -2.6642 -2.5197 0.0140 C.2 1 <0> 0.6497 6 N2 -3.7479 -1.7956 0.0282 N.2 1 <0> -0.8079 7 N3 -2.7542 -3.8916 0.0075 N.pl3 1 <0> -0.8424 8 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0425 9 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1376 10 C5 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4891 11 O2 1.3672 4.2462 0.8898 O.co2 1 <0> -0.6629 12 O3 1.4108 4.0849 -1.2153 O.co2 1 <0> -0.6306 13 N4 2.0906 1.6690 1.2464 N.4 1 <0> -0.6167 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1212 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0992 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0748 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0516 18 H6 -0.6247 -2.4505 -0.0051 H 1 <0> 0.3974 19 H7 -1.9477 -4.4305 -0.0031 H 1 <0> 0.4018 20 H8 -3.6241 -4.3206 0.0135 H 1 <0> 0.4257 21 H9 2.1039 0.6630 1.3237 H 1 <0> 0.4114 22 H10 3.0372 2.0182 1.2392 H 1 <0> 0.4338 23 H11 1.5937 2.0603 2.0325 H 1 <0> 0.4357 24 H12 -3.6844 -0.8277 0.0328 H 1 <0> 0.3505 @BOND 1 1 2 1 2 1 8 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 4 18 1 11 5 6 2 12 5 7 1 13 6 24 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE ZINC01532514 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0987 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0850 3 C3 0.0056 -0.6838 -1.2102 C.ar 1 <0> 0.1114 4 C4 0.0253 -2.0897 -1.1984 C.ar 1 <0> -0.1764 5 C5 0.0403 -2.7378 0.0451 C.ar 1 <0> -0.0740 6 C6 0.0354 -1.9781 1.1959 C.ar 1 <0> 0.1093 7 N1 0.0218 -0.6600 1.1427 N.ar 1 <0> -0.4484 8 C7 0.0612 -4.2426 0.1226 C.3 1 <0> 0.1693 9 O1 0.0736 -4.6489 1.4926 O.3 1 <0> -0.7558 10 P1 0.0969 -6.1926 1.9492 P.3 1 <0> 2.2112 11 O2 1.2966 -6.9072 1.2881 O.2 1 <0> -1.1044 12 O3 0.2384 -6.2765 3.5508 O.3 1 <0> -0.8963 13 O4 -1.2163 -6.8790 1.5116 O.3 1 <0> -1.1021 14 C8 0.0294 -2.8581 -2.4534 C.2 1 <0> 0.3816 15 O5 0.0157 -2.2792 -3.5187 O.2 1 <0> -0.4398 16 O6 -0.0100 -0.0034 -2.3832 O.3 1 <0> -0.4721 17 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0753 18 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0797 19 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0783 20 H4 0.0469 -2.4705 2.1571 H 1 <0> 0.1783 21 H5 -0.8259 -4.6440 -0.3674 H 1 <0> 0.0803 22 H6 0.9539 -4.6198 -0.3764 H 1 <0> 0.0822 23 H7 0.0445 -3.9377 -2.4256 H 1 <0> 0.1169 24 H8 0.8687 0.2065 -2.7279 H 1 <0> 0.3928 25 H9 0.2591 -7.1791 3.8971 H 1 <0> 0.4165 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 16 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 20 1 15 8 9 1 16 8 21 1 17 8 22 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 12 25 1 23 14 15 2 24 14 23 1 25 16 24 1 @MOLECULE ZINC19632644 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.1021 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0893 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.4281 4 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.1395 5 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5154 6 C4 3.5206 0.6384 -0.0281 C.3 1 <0> 0.1107 7 C5 4.0443 0.6237 1.4094 C.3 1 <0> -1.0308 8 O1 3.5585 -0.5400 2.0814 O.3 1 <0> -0.4874 9 P1 3.4652 2.1157 2.2823 P.3 1 <0> 2.1990 10 O2 3.9977 3.3916 1.5455 O.2 1 <0> -1.1715 11 O3 1.8988 2.1370 2.2974 O.3 1 <0> -1.1492 12 O4 4.0015 2.1007 3.7543 O.3 1 <0> -1.1559 13 P2 5.8670 0.5990 1.3918 P.3 1 <0> 2.2619 14 O5 6.3958 0.5842 2.8434 O.2 1 <0> -1.0796 15 O6 6.3578 -0.6655 0.6520 O.3 1 <0> -1.1282 16 O7 6.4143 1.9101 0.6346 O.3 1 <0> -0.8780 17 H1 -0.8984 1.9597 0.0252 H 1 <0> 0.1439 18 H2 1.5887 2.7994 0.0016 H 1 <0> 0.1608 19 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.1717 20 H4 3.8668 -0.2536 -0.5501 H 1 <0> 0.0632 21 H5 3.8911 1.5261 -0.5408 H 1 <0> 0.0840 22 H6 3.8286 -1.3728 1.6708 H 1 <0> 0.3142 23 H7 7.3787 1.9634 0.5875 H 1 <0> 0.3879 @BOND 1 1 5 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 18 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 19 1 10 6 7 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 9 1 15 7 13 1 16 8 22 1 17 9 10 2 18 9 11 1 19 9 12 1 20 13 14 2 21 13 15 1 22 13 16 1 23 16 23 1 @MOLECULE ZINC00164836 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.2514 2 C2 1.1696 2.0885 0.0021 C.ar 1 <0> -0.0585 3 C3 2.3784 1.4176 -0.0131 C.ar 1 <0> -0.1704 4 C4 2.4003 0.0299 -0.0207 C.ar 1 <0> 0.2833 5 C5 1.2079 -0.6803 -0.0132 C.ar 1 <0> -0.1704 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0585 7 Cl1 1.2305 -2.4162 -0.0233 Cl 1 <0> -0.1066 8 O1 3.5875 -0.6324 -0.0361 O.3 1 <0> -0.6808 9 Cl2 3.8674 2.3101 -0.0231 Cl 1 <0> -0.1065 10 H1 -0.9597 1.9045 0.0260 H 1 <0> 0.1081 11 H2 1.1519 3.1684 0.0077 H 1 <0> 0.1059 12 H3 -0.9261 -0.5562 0.0083 H 1 <0> 0.1059 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 12 1 @MOLECULE ZINC01530804 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1414 1.1782 1.1025 C.3 1 <0> -0.1689 2 C2 -0.0047 -0.3406 0.9788 C.3 1 <0> 0.2400 3 O1 0.4336 -0.6809 -0.3520 O.3 1 <0> -0.3516 4 C3 1.8586 -0.8253 -0.2194 C.3 1 <0> 0.0156 5 H1 2.3279 0.1582 -0.1959 H 1 <0> 0.1022 6 C4 2.4671 -1.6561 -1.3282 C.3 1 <0> 0.0660 7 O2 1.9135 -2.9701 -1.3154 O.3 1 <0> -0.3195 8 C5 2.1315 -3.6952 -0.1268 C.3 1 <0> 0.2579 9 C6 1.5886 -2.9749 1.1170 C.3 1 <0> 0.0224 10 H2 0.5124 -3.1112 1.2238 H 1 <0> 0.1406 11 C7 1.9968 -1.5000 1.1552 C.3 1 <0> 0.0483 12 H3 2.9929 -1.3657 1.5768 H 1 <0> 0.1355 13 O3 0.9684 -0.8158 1.9209 O.3 1 <0> -0.3615 14 O4 2.3254 -3.6306 2.1835 O.3 1 <0> -0.3573 15 C8 3.5307 -4.1478 1.6005 C.3 1 <0> 0.2406 16 O5 3.5253 -3.8561 0.1888 O.3 1 <0> -0.3608 17 C9 4.7443 -3.4871 2.2574 C.3 1 <0> -0.1549 18 C10 3.5958 -5.6617 1.8124 C.3 1 <0> -0.1875 19 C11 1.4685 -5.0698 -0.2356 C.3 1 <0> 0.0540 20 O6 2.1389 -5.8445 -1.2317 O.3 1 <0> -0.7190 21 S1 1.5597 -7.2386 -1.4254 S.o2 1 <0> 2.7922 22 O7 2.4548 -7.9350 -2.2815 O.2 1 <0> -0.9521 23 O8 1.2135 -7.7177 -0.1332 O.2 1 <0> -0.9902 24 N1 0.1411 -7.0674 -2.2625 N.pl3 1 <0> -1.2682 25 C12 -1.3558 -1.0027 1.2569 C.3 1 <0> -0.1570 26 H4 0.8207 1.6475 0.8968 H 1 <0> 0.0640 27 H5 -0.8808 1.5361 0.3860 H 1 <0> 0.0795 28 H6 -0.4614 1.4331 2.1128 H 1 <0> 0.0783 29 H7 2.2585 -1.1852 -2.2889 H 1 <0> 0.1264 30 H8 3.5458 -1.7168 -1.1842 H 1 <0> 0.0924 31 H9 4.7535 -3.7210 3.3219 H 1 <0> 0.0862 32 H10 5.6571 -3.8626 1.7950 H 1 <0> 0.0829 33 H11 4.6869 -2.4069 2.1231 H 1 <0> 0.0666 34 H12 2.5933 -6.0827 1.7363 H 1 <0> 0.0754 35 H13 4.2360 -6.1079 1.0514 H 1 <0> 0.0857 36 H14 4.0046 -5.8730 2.8005 H 1 <0> 0.0871 37 H15 1.5314 -5.5806 0.7253 H 1 <0> 0.1339 38 H16 0.4218 -4.9473 -0.5141 H 1 <0> 0.1071 39 H17 -0.1624 -6.1849 -2.5271 H 1 <0> 0.4163 40 H18 -2.0938 -0.6361 0.5434 H 1 <0> 0.0797 41 H19 -1.2583 -2.0836 1.1559 H 1 <0> 0.0641 42 H20 -1.6777 -0.7600 2.2696 H 1 <0> 0.0821 43 H21 -0.3863 -7.8495 -2.4881 H 1 <0> 0.4258 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 13 1 6 2 3 1 7 2 25 1 8 3 4 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 29 1 14 6 30 1 15 7 8 1 16 8 16 1 17 8 9 1 18 8 19 1 19 9 10 1 20 9 11 1 21 9 14 1 22 11 12 1 23 11 13 1 24 14 15 1 25 15 16 1 26 15 17 1 27 15 18 1 28 17 31 1 29 17 32 1 30 17 33 1 31 18 34 1 32 18 35 1 33 18 36 1 34 19 20 1 35 19 37 1 36 19 38 1 37 20 21 1 38 21 22 2 39 21 23 2 40 21 24 1 41 24 39 1 42 24 43 1 43 25 40 1 44 25 41 1 45 25 42 1 @MOLECULE ZINC01529592 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0809 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1169 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0879 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1592 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0879 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1168 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1268 8 N1 4.1518 -0.9524 1.3379 N.pl3 1 <0> -0.5065 9 C8 5.2267 -1.5535 1.5521 C.1 1 <0> 0.0935 10 S1 6.5626 -2.3005 1.8182 S.2 1 <0> 0.5583 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1370 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1369 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1302 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1302 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1369 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.1267 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1267 18 H8 3.6095 -0.6484 2.0824 H 1 <0> 0.4530 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 2 17 8 18 1 18 9 10 2 @MOLECULE ZINC01529568 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0741 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1450 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.0946 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1477 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.1047 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0697 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0684 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> 0.0871 9 H1 -0.9477 -1.5255 -1.9784 H 1 <0> 0.0943 10 C9 -2.9739 -1.9006 -1.4231 C.2 1 <0> 0.4824 11 O1 -4.0718 -1.4045 -1.5626 O.2 1 <0> -0.5447 12 N1 -2.8519 -3.2332 -1.2631 N.am 1 <0> -0.6964 13 C10 -4.0455 -4.0826 -1.2576 C.3 1 <0> 0.0732 14 H2 -4.7812 -3.6800 -1.9539 H 1 <0> 0.0831 15 C11 -3.6636 -5.5017 -1.6833 C.3 1 <0> -0.1050 16 C12 -3.1841 -5.4867 -3.1361 C.3 1 <0> -0.1319 17 C13 -2.8022 -6.9058 -3.5618 C.3 1 <0> 0.0906 18 N2 -2.3431 -6.8914 -4.9530 N.pl3 1 <0> -0.6882 19 C14 -1.9464 -8.0542 -5.5543 C.cat 1 <0> 0.7378 20 N3 -1.5290 -8.0412 -6.8191 N.pl3 1 <0> -0.7998 21 N4 -1.9775 -9.1995 -4.8751 N.pl3 1 <0> -0.7946 22 C15 -4.6324 -4.1153 0.1301 C.2 1 <0> 0.4867 23 O2 -4.1028 -3.4872 1.0309 O.co2 1 <0> -0.6763 24 O3 -5.6369 -4.7697 0.3518 O.co2 1 <0> -0.6952 25 N5 -2.0597 0.2543 -2.0756 N.3 1 <0> -0.8167 26 O4 3.5484 2.1036 -0.0209 O.3 1 <0> -0.5027 27 H3 -0.9594 1.9052 0.0259 H 1 <0> 0.1267 28 H4 1.1543 3.1664 0.0076 H 1 <0> 0.1254 29 H5 3.3375 -0.5074 -0.0328 H 1 <0> 0.1237 30 H6 1.2194 -1.7613 -0.0189 H 1 <0> 0.1228 31 H7 -1.1460 -1.7274 0.5180 H 1 <0> 0.0869 32 H8 -2.0553 -0.1973 0.5352 H 1 <0> 0.0820 33 H9 -1.9738 -3.6299 -1.1515 H 1 <0> 0.3883 34 H10 -2.8643 -5.8711 -1.0407 H 1 <0> 0.0687 35 H11 -4.5323 -6.1540 -1.5940 H 1 <0> 0.0902 36 H12 -3.9834 -5.1173 -3.7787 H 1 <0> 0.0795 37 H13 -2.3154 -4.8344 -3.2254 H 1 <0> 0.0773 38 H14 -2.0029 -7.2752 -2.9193 H 1 <0> 0.0933 39 H15 -3.6709 -7.5581 -3.4726 H 1 <0> 0.0948 40 H16 -2.3205 -6.0573 -5.4476 H 1 <0> 0.4349 41 H17 -1.5064 -7.2071 -7.3138 H 1 <0> 0.4396 42 H18 -2.2814 -9.2090 -3.9540 H 1 <0> 0.4414 43 H19 -1.6961 -10.0241 -5.3015 H 1 <0> 0.4379 44 H20 -2.2993 0.1200 -3.0465 H 1 <0> 0.3403 45 H21 3.8951 2.3001 0.8601 H 1 <0> 0.3881 46 H22 -1.2477 -8.8657 -7.2455 H 1 <0> 0.4382 47 H23 -2.7975 0.7363 -1.5844 H 1 <0> 0.3514 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 25 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 33 1 23 13 14 1 24 13 15 1 25 13 22 1 26 15 16 1 27 15 34 1 28 15 35 1 29 16 17 1 30 16 36 1 31 16 37 1 32 17 18 1 33 17 38 1 34 17 39 1 35 18 19 1 36 18 40 1 37 19 20 2 38 19 21 1 39 20 41 1 40 20 46 1 41 21 42 1 42 21 43 1 43 22 23 2 44 22 24 1 45 25 44 1 46 25 47 1 47 26 45 1 @MOLECULE ZINC01504178 13 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3793 0.0096 C.ar 1 <0> -0.0891 2 C2 1.1707 2.0894 0.0021 C.ar 1 <0> -0.0057 3 C3 2.3800 1.4171 -0.0135 C.ar 1 <0> -0.0518 4 C4 2.4013 0.0296 -0.0211 C.ar 1 <0> 0.1540 5 C5 1.2090 -0.6806 -0.0130 C.ar 1 <0> -0.0518 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0057 7 Cl1 -1.4897 -0.8918 0.0120 Cl 1 <0> -0.0172 8 Cl2 1.2318 -2.4164 -0.0231 Cl 1 <0> -0.0110 9 O1 3.5882 -0.6330 -0.0368 O.3 1 <0> -0.4639 10 Cl3 3.8695 2.3088 -0.0241 Cl 1 <0> -0.0110 11 Cl4 1.1434 3.8252 0.0116 Cl 1 <0> -0.0172 12 H1 -0.9596 1.9057 0.0260 H 1 <0> 0.1664 13 H2 3.9407 -0.8294 0.8420 H 1 <0> 0.4040 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 13 1 @MOLECULE ZINC08215630 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1346 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0883 3 H1 0.5974 -0.3611 -0.8383 H 1 <0> 0.0942 4 C3 -1.4389 -0.5468 -0.1090 C.3 1 <0> 0.0826 5 H2 -2.1602 0.1942 0.2358 H 1 <0> 0.0904 6 C4 -1.4046 -1.7710 0.8460 C.3 1 <0> 0.0437 7 H3 -2.3912 -1.9709 1.2641 H 1 <0> 0.0790 8 C5 -0.4276 -1.2654 1.9372 C.3 1 <0> 0.2833 9 H4 -0.9559 -0.6418 2.6585 H 1 <0> 0.0762 10 O1 0.5558 -0.4893 1.2307 O.3 1 <0> -0.3453 11 O2 0.1925 -2.3702 2.5983 O.3 1 <0> -0.7457 12 P1 0.6707 -2.3167 4.1347 P.3 1 <0> 2.2705 13 O3 1.6241 -1.1177 4.3358 O.2 1 <0> -1.0996 14 O4 -0.5616 -2.1543 5.0523 O.3 1 <0> -1.1258 15 O5 1.4396 -3.6818 4.5052 O.3 1 <0> -1.0905 16 P2 2.3970 -4.1322 5.7188 P.3 1 <0> 2.2140 17 O6 3.3646 -2.9557 6.0848 O.2 1 <0> -1.1914 18 O7 1.5223 -4.4964 6.9665 O.3 1 <0> -1.2064 19 O8 3.2356 -5.3827 5.2859 O.3 1 <0> -1.2060 20 O9 -0.8856 -2.9262 0.1841 O.3 1 <0> -0.5391 21 O10 -1.7287 -0.9499 -1.4490 O.3 1 <0> -0.5393 22 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.7475 23 P3 1.6773 3.5907 0.0053 P.3 1 <0> 2.2220 24 O12 0.9875 4.2709 1.2089 O.2 1 <0> -1.1128 25 O13 3.2718 3.7797 0.1234 O.3 1 <0> -0.8909 26 O14 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1199 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0572 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0599 29 H7 -0.8457 -3.7147 0.7424 H 1 <0> 0.3888 30 H8 -2.6226 -1.2983 -1.5704 H 1 <0> 0.3701 31 H9 3.5588 4.7031 0.1323 H 1 <0> 0.4054 @BOND 1 1 2 1 2 1 22 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 14 1 20 12 15 1 21 15 16 1 22 16 17 2 23 16 18 1 24 16 19 1 25 20 29 1 26 21 30 1 27 22 23 1 28 23 24 2 29 23 25 1 30 23 26 1 31 25 31 1 @MOLECULE ZINC08215630 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1291 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0906 3 H1 0.5974 -0.3611 -0.8383 H 1 <0> 0.0917 4 C3 -1.4389 -0.5468 -0.1090 C.3 1 <0> 0.0814 5 H2 -2.1602 0.1942 0.2358 H 1 <0> 0.0914 6 C4 -1.4046 -1.7710 0.8460 C.3 1 <0> 0.0433 7 H3 -2.3912 -1.9709 1.2641 H 1 <0> 0.0762 8 C5 -0.4276 -1.2654 1.9372 C.3 1 <0> 0.2838 9 H4 -0.9559 -0.6418 2.6585 H 1 <0> 0.0775 10 O1 0.5558 -0.4893 1.2307 O.3 1 <0> -0.3398 11 O2 0.1925 -2.3702 2.5983 O.3 1 <0> -0.7538 12 P1 0.6707 -2.3167 4.1347 P.3 1 <0> 2.2832 13 O3 1.6241 -1.1177 4.3358 O.2 1 <0> -1.0860 14 O4 -0.5616 -2.1543 5.0523 O.3 1 <0> -1.1056 15 O5 1.4396 -3.6818 4.5052 O.3 1 <0> -1.0889 16 P2 2.3970 -4.1322 5.7188 P.3 1 <0> 2.2745 17 O6 1.7879 -3.6599 7.0578 O.2 1 <0> -1.1150 18 O7 2.5337 -5.7363 5.7276 O.3 1 <0> -0.9094 19 O8 3.7936 -3.4973 5.5359 O.3 1 <0> -1.1103 20 O9 -0.8856 -2.9262 0.1841 O.3 1 <0> -0.5355 21 O10 -1.7287 -0.9499 -1.4490 O.3 1 <0> -0.5361 22 O11 1.3220 2.0204 0.0003 O.3 1 <0> -0.7465 23 P3 1.6773 3.5907 0.0053 P.3 1 <0> 2.1403 24 O12 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1996 25 O13 1.1965 4.2306 1.3521 O.3 1 <0> -1.1891 26 O14 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1740 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0427 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0385 29 H7 -0.8457 -3.7147 0.7424 H 1 <0> 0.3796 30 H8 -2.6226 -1.2983 -1.5704 H 1 <0> 0.3650 31 H9 3.0977 -6.0791 6.4343 H 1 <0> 0.4007 @BOND 1 1 2 1 2 1 22 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 21 1 11 6 7 1 12 6 8 1 13 6 20 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 12 1 18 12 13 2 19 12 14 1 20 12 15 1 21 15 16 1 22 16 17 2 23 16 18 1 24 16 19 1 25 18 31 1 26 20 29 1 27 21 30 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 @MOLECULE ZINC03869768 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1387 1.1253 -0.8121 C.ar 1 <0> -0.0723 2 C2 1.3222 1.8291 -0.8163 C.ar 1 <0> -0.1492 3 C3 2.3802 1.4188 -0.0136 C.ar 1 <0> 0.1107 4 C4 2.2493 0.2973 0.7970 C.ar 1 <0> -0.1487 5 C5 1.0698 -0.4131 0.8081 C.ar 1 <0> -0.0549 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0373 7 C7 -1.2618 -0.7600 0.0105 C.2 1 <0> 0.1024 8 C8 -1.2272 -2.1382 -0.0967 C.2 1 <0> -0.0073 9 C9 -2.4246 -2.8649 -0.0894 C.2 1 <0> 0.3353 10 C10 -3.6396 -2.1555 0.0286 C.2 1 <0> -0.3335 11 C11 -4.8747 -2.8371 0.0419 C.2 1 <0> 0.2665 12 C12 -6.0380 -2.1324 0.1573 C.2 1 <0> -0.3754 13 C13 -6.0102 -0.7324 0.2627 C.2 1 <0> 0.3645 14 O1 -7.1532 -0.0530 0.3751 O.2 1 <0> -0.6613 15 C14 -4.7917 -0.0455 0.2513 C.2 1 <0> -0.3154 16 C15 -3.6071 -0.7470 0.1346 C.2 1 <0> 0.2120 17 O2 -2.4247 -0.0966 0.1278 O.3 1 <0> -0.2026 18 O3 -4.9062 -4.1898 -0.0602 O.3 1 <0> -0.4482 19 O4 -2.4171 -4.2129 -0.1933 O.3 1 <0> -0.5752 20 O5 -0.0356 -2.7853 -0.2091 O.3 1 <0> -0.4646 21 O6 3.5454 2.1154 -0.0218 O.3 1 <0> -0.5000 22 H1 -0.6842 1.4472 -1.4330 H 1 <0> 0.1347 23 H2 1.4286 2.7011 -1.4445 H 1 <0> 0.1321 24 H3 3.0741 -0.0177 1.4190 H 1 <0> 0.1323 25 H4 0.9692 -1.2847 1.4377 H 1 <0> 0.1358 26 H5 -6.9838 -2.6538 0.1671 H 1 <0> 0.1177 27 H6 -4.7769 1.0313 0.3327 H 1 <0> 0.1225 28 H7 -5.7973 -4.5650 -0.0417 H 1 <0> 0.3845 29 H8 -0.1151 -3.7466 -0.2784 H 1 <0> 0.4051 30 H9 3.5829 2.8269 0.6320 H 1 <0> 0.3897 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 19 1 19 10 16 1 20 10 11 1 21 11 12 2 22 11 18 1 23 12 13 1 24 12 26 1 25 13 14 2 26 13 15 1 27 15 16 2 28 15 27 1 29 16 17 1 30 18 28 1 31 20 29 1 32 21 30 1 @MOLECULE ZINC03869509 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0168 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.7641 3 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.2505 4 O1 -2.4919 -0.0231 -1.1676 O.2 1 <0> -1.0788 5 O2 -1.6896 -2.2388 -0.1261 O.3 1 <0> -0.9033 6 O3 -2.3918 -0.2429 1.3438 O.3 1 <0> -1.0784 7 N1 1.3595 2.0342 0.0000 N.4 1 <0> -0.6352 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1446 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1419 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0966 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0980 12 H5 1.8475 1.7000 0.8174 H 1 <0> 0.4282 13 H6 1.8318 1.7088 -0.8301 H 1 <0> 0.4281 14 H7 1.3458 3.0431 0.0055 H 1 <0> 0.4310 15 H8 -2.5677 -2.6438 -0.1266 H 1 <0> 0.4240 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 1 10 3 6 1 11 5 15 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE ZINC03869480 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3252 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2244 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5149 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6730 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5526 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6206 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5064 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8198 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2975 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1152 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0437 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0937 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0433 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0892 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0883 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.1011 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3514 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1541 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7595 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.2124 21 O4 4.9609 8.5631 1.1558 O.2 1 <0> -1.1092 22 O5 3.5643 8.7048 -1.0045 O.3 1 <0> -0.8975 23 O6 2.4895 8.0640 1.2475 O.3 1 <0> -1.1050 24 O7 4.7018 3.5050 2.9161 O.3 1 <0> -0.5304 25 O8 3.5603 1.3120 2.2948 O.3 1 <0> -0.5318 26 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1540 27 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1827 28 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4138 29 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4097 30 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0727 31 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0752 32 H11 4.9280 2.8878 3.6253 H 1 <0> 0.3753 33 H12 4.0220 1.0815 3.1126 H 1 <0> 0.3777 34 H13 3.3771 9.6489 -0.9106 H 1 <0> 0.4146 @BOND 1 1 7 1 2 1 2 2 3 1 26 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 28 1 13 8 29 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 25 1 20 13 14 1 21 13 15 1 22 13 24 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 30 1 28 18 31 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 22 34 1 34 24 32 1 35 25 33 1 @MOLECULE ZINC01843029 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3050 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1215 3 C2 -0.5833 1.6052 1.3124 C.2 1 <0> 0.4514 4 O1 -1.8182 1.3909 1.7944 O.3 1 <0> -0.6330 5 N1 0.3668 2.3025 1.8733 N.2 1 <0> -0.6713 6 C3 1.4866 2.3274 1.1398 C.2 1 <0> 0.6618 7 O2 2.5005 2.9156 1.4668 O.2 1 <0> -0.5897 8 N2 1.3597 1.6242 -0.0022 N.am 1 <0> -0.7778 9 N3 -0.7763 1.5965 -1.1332 N.am 1 <0> -0.7185 10 C4 -1.0677 0.7830 -2.1674 C.2 1 <0> 0.7099 11 O3 -0.6968 -0.3749 -2.1534 O.2 1 <0> -0.5998 12 N4 -1.7702 1.2528 -3.2173 N.am 1 <0> -0.8683 13 H2 2.0325 1.4982 -0.6895 H 1 <0> 0.4044 14 H3 -1.0722 2.5202 -1.1444 H 1 <0> 0.3968 15 H4 -2.0660 2.1765 -3.2285 H 1 <0> 0.3960 16 H5 -1.9798 0.6673 -3.9616 H 1 <0> 0.4115 @BOND 1 1 2 1 2 1 8 1 3 1 3 1 4 1 9 1 5 3 4 1 6 3 5 2 7 5 6 1 8 6 7 2 9 6 8 am 10 8 13 1 11 9 10 am 12 9 14 1 13 10 11 2 14 10 12 am 15 12 15 1 16 12 16 1 @MOLECULE ZINC01843030 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3050 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1215 3 C2 -0.6080 1.6191 -1.2796 C.2 1 <0> 0.4514 4 O1 -1.8520 1.4099 -1.7402 O.3 1 <0> -0.6331 5 N1 0.3312 2.3225 -1.8510 N.2 1 <0> -0.6713 6 C3 1.4649 2.3396 -1.1388 C.2 1 <0> 0.6618 7 O2 2.4720 2.9324 -1.4782 O.2 1 <0> -0.5896 8 N2 1.3597 1.6242 -0.0022 N.am 1 <0> -0.7778 9 N3 -0.7543 1.5842 1.1690 N.am 1 <0> -0.7186 10 C4 -1.0260 0.7595 2.1998 C.2 1 <0> 0.7100 11 O3 -0.6555 -0.3980 2.1662 O.2 1 <0> -0.5997 12 N4 -1.7082 1.2180 3.2679 N.am 1 <0> -0.8684 13 H2 2.0455 1.4909 0.6707 H 1 <0> 0.4044 14 H3 -1.0499 2.5077 1.1958 H 1 <0> 0.3968 15 H4 -2.0038 2.1415 3.2947 H 1 <0> 0.3960 16 H5 -1.9037 0.6245 4.0098 H 1 <0> 0.4115 @BOND 1 1 2 1 2 1 8 1 3 1 3 1 4 1 9 1 5 3 4 1 6 3 5 2 7 5 6 1 8 6 7 2 9 6 8 am 10 8 13 1 11 9 10 am 12 9 14 1 13 10 11 2 14 10 12 am 15 12 15 1 16 12 16 1 @MOLECULE ZINC13831818 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4131 0.0098 C.2 1 <0> -0.3534 2 C2 1.1530 2.0832 0.0022 C.2 1 <0> 0.1194 3 O1 2.3210 1.4311 -0.0129 O.3 1 <0> -0.1936 4 C3 2.3885 0.0927 -0.0207 C.2 1 <0> -0.2354 5 C4 1.2651 -0.6579 -0.0136 C.2 1 <0> 0.1290 6 C5 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3612 7 O2 -1.0373 -0.6461 0.0085 O.2 1 <0> -0.5186 8 O3 1.3407 -2.0167 -0.0221 O.3 1 <0> -0.7019 9 C6 1.1448 3.5901 0.0104 C.3 1 <0> 0.1348 10 O4 1.7232 4.0630 1.2285 O.3 1 <0> -0.5611 11 H1 -0.9550 1.9483 0.0261 H 1 <0> 0.1293 12 H2 3.3534 -0.3923 -0.0333 H 1 <0> 0.1675 13 H3 1.7242 3.9612 -0.8350 H 1 <0> 0.0662 14 H4 0.1183 3.9483 -0.0674 H 1 <0> 0.0772 15 H5 1.7509 5.0268 1.3027 H 1 <0> 0.3795 @BOND 1 1 6 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 2 8 4 12 1 9 5 6 1 10 5 8 1 11 6 7 2 12 9 10 1 13 9 13 1 14 9 14 1 15 10 15 1 @MOLECULE ZINC14767984 43 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1425 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0630 3 C3 0.5869 -0.6559 0.9745 C.2 1 <0> -0.2052 4 C4 0.6642 -2.1707 1.0594 C.3 1 <0> 0.0450 5 N1 1.6010 -2.5662 2.1050 N.4 1 <0> -0.3634 6 C5 1.3402 -1.9642 3.4232 C.3 1 <0> -0.0602 7 H1 2.2798 -1.4450 3.4958 H 1 <0> 0.1239 8 C6 1.7645 -2.8479 4.5613 C.3 1 <0> -0.0170 9 C7 3.2646 -2.9270 4.2333 C.2 1 <0> -0.1615 10 C8 4.3529 -3.4506 5.0097 C.ar 1 <0> -0.0976 11 C9 4.4313 -4.0474 6.2733 C.ar 1 <0> -0.0625 12 C10 5.6731 -4.4471 6.6992 C.ar 1 <0> -0.1322 13 C11 6.8091 -4.2721 5.9259 C.ar 1 <0> -0.0765 14 C12 6.7646 -3.6808 4.6756 C.ar 1 <0> -0.1279 15 C13 5.5169 -3.2655 4.2156 C.ar 1 <0> 0.1119 16 N2 5.1288 -2.6631 3.0521 N.pl3 1 <0> -0.5566 17 H2 5.7284 -2.4049 2.3342 H 1 <0> 0.4250 18 C14 3.7737 -2.4817 3.0464 C.2 1 <0> -0.0071 19 C15 2.9324 -1.9130 1.9199 C.3 1 <0> 0.1262 20 H3 3.3627 -2.1763 0.9469 H 1 <0> 0.1479 21 C16 2.7516 -0.3999 2.0324 C.3 1 <0> -0.1395 22 C17 1.2767 0.0133 2.1625 C.3 1 <0> -0.0509 23 H4 1.1466 1.0974 2.1622 H 1 <0> 0.1357 24 C18 0.6119 -0.6697 3.4001 C.3 1 <0> -0.1212 25 H5 -0.4579 -0.8256 3.2335 H 1 <0> 0.1264 26 C19 0.8417 0.1315 4.6561 C.2 1 <0> 0.3506 27 O1 -0.0928 0.4347 5.3583 O.2 1 <0> -0.4104 28 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0790 29 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0786 30 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0801 31 H9 -0.4659 -0.5460 -0.8065 H 1 <0> 0.1297 32 H10 -0.3229 -2.5717 1.2901 H 1 <0> 0.1400 33 H11 1.0019 -2.5711 0.1033 H 1 <0> 0.1369 34 H12 1.5924 -2.3835 5.5285 H 1 <0> 0.1286 35 H13 1.2927 -3.8282 4.4986 H 1 <0> 0.1101 36 H14 3.5533 -4.1874 6.8864 H 1 <0> 0.1375 37 H15 5.7679 -4.9151 7.6679 H 1 <0> 0.1305 38 H16 7.7601 -4.6105 6.3099 H 1 <0> 0.1336 39 H17 7.6570 -3.5477 4.0821 H 1 <0> 0.1372 40 H18 3.3038 -0.0317 2.8945 H 1 <0> 0.1078 41 H19 3.1633 0.0686 1.1357 H 1 <0> 0.1188 42 H20 1.8420 0.4345 4.9279 H 1 <0> 0.1148 43 H21 1.6791 -3.5759 2.1619 H 1 <0> 0.4393 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 31 1 7 3 22 1 8 3 4 1 9 4 5 1 10 4 32 1 11 4 33 1 12 5 19 1 13 5 6 1 14 5 43 1 15 6 7 1 16 6 24 1 17 6 8 1 18 8 9 1 19 8 34 1 20 8 35 1 21 9 18 2 22 9 10 1 23 10 15 ar 24 10 11 ar 25 11 12 ar 26 11 36 1 27 12 13 ar 28 12 37 1 29 13 14 ar 30 13 38 1 31 14 15 ar 32 14 39 1 33 15 16 1 34 16 17 1 35 16 18 1 36 18 19 1 37 19 20 1 38 19 21 1 39 21 22 1 40 21 40 1 41 21 41 1 42 22 23 1 43 22 24 1 44 24 25 1 45 24 26 1 46 26 27 2 47 26 42 1 @MOLECULE ZINC03869664 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0939 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1085 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0767 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0919 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0846 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0812 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0832 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0510 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.0762 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.3031 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0646 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3591 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.7350 14 P1 2.8948 -2.4497 2.6932 P.3 1 <0> 2.1994 15 O3 3.6097 -1.1620 2.2268 O.2 1 <0> -1.0881 16 O4 3.2507 -2.7317 4.2379 O.3 1 <0> -0.8959 17 O5 3.3657 -3.6416 1.8303 O.3 1 <0> -1.0996 18 O6 -1.4888 -2.0592 2.3580 O.3 1 <0> -0.5445 19 O7 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5526 20 O8 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5579 21 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5548 22 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0699 23 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0530 24 H8 -1.1142 -2.3060 3.2147 H 1 <0> 0.3884 25 H9 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3832 26 H10 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3867 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3760 28 H12 4.1950 -2.8519 4.4083 H 1 <0> 0.4161 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 16 1 23 14 17 1 24 16 28 1 25 18 24 1 26 19 25 1 27 20 26 1 28 21 27 1 @MOLECULE ZINC03869685 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1390 1.1246 -0.8120 C.ar 1 <0> -0.0626 2 C2 1.3229 1.8301 -0.8179 C.ar 1 <0> -0.1333 3 C3 2.3812 1.4233 -0.0172 C.ar 1 <0> 0.0878 4 C4 2.2522 0.2984 0.7970 C.ar 1 <0> 0.0757 5 C5 1.0694 -0.4139 0.8086 C.ar 1 <0> -0.0997 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0194 7 C7 -1.2620 -0.7597 0.0100 C.2 1 <0> 0.1007 8 C8 -2.4587 -0.0763 0.1245 C.2 1 <0> -0.0038 9 C9 -3.6655 -0.7872 0.1324 C.2 1 <0> 0.3349 10 C10 -3.6167 -2.1939 0.0219 C.2 1 <0> -0.3331 11 C11 -4.8018 -2.9593 0.0240 C.2 1 <0> 0.2664 12 C12 -4.7326 -4.3182 -0.0844 C.2 1 <0> -0.3749 13 C13 -3.4871 -4.9570 -0.1979 C.2 1 <0> 0.3648 14 O1 -3.4307 -6.2860 -0.3033 O.2 1 <0> -0.6598 15 C14 -2.3054 -4.2086 -0.2016 C.2 1 <0> -0.3143 16 C15 -2.3616 -2.8325 -0.0921 C.2 1 <0> 0.2118 17 O2 -1.2290 -2.0988 -0.0996 O.3 1 <0> -0.2018 18 O3 -6.0073 -2.3463 0.1339 O.3 1 <0> -0.4482 19 O4 -4.8484 -0.1420 0.2437 O.3 1 <0> -0.5747 20 O5 -2.4638 1.2803 0.2294 O.3 1 <0> -0.4649 21 O6 3.2919 -0.0973 1.5794 O.3 1 <0> -0.4856 22 O7 3.5458 2.1225 -0.0269 O.3 1 <0> -0.4881 23 H1 -0.6843 1.4460 -1.4327 H 1 <0> 0.1397 24 H2 1.4276 2.7014 -1.4473 H 1 <0> 0.1381 25 H3 0.9685 -1.2854 1.4384 H 1 <0> 0.1410 26 H4 -5.6395 -4.9047 -0.0825 H 1 <0> 0.1180 27 H5 -1.3506 -4.7057 -0.2895 H 1 <0> 0.1230 28 H6 -6.7597 -2.9537 0.1258 H 1 <0> 0.3847 29 H7 -3.3475 1.6656 0.3047 H 1 <0> 0.4058 30 H8 3.2925 0.2977 2.4620 H 1 <0> 0.3855 31 H9 3.5825 2.8346 0.6263 H 1 <0> 0.3863 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 20 1 17 9 10 2 18 9 19 1 19 10 16 1 20 10 11 1 21 11 12 2 22 11 18 1 23 12 13 1 24 12 26 1 25 13 14 2 26 13 15 1 27 15 16 2 28 15 27 1 29 16 17 1 30 18 28 1 31 20 29 1 32 21 30 1 33 22 31 1 @MOLECULE ZINC00391974 12 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.0446 2 C2 1.1714 2.0875 0.0021 C.ar 1 <0> -0.1572 3 C3 2.3806 1.4153 -0.0136 C.ar 1 <0> -0.0446 4 C4 2.4042 0.0329 -0.0217 C.ar 1 <0> -0.1603 5 C5 1.2138 -0.6805 -0.0137 C.ar 1 <0> 0.2892 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1603 7 Cl1 -1.4890 -0.8931 0.0121 Cl 1 <0> -0.0919 8 O1 1.2346 -2.0400 -0.0221 O.3 1 <0> -0.6660 9 Cl2 3.9218 -0.8099 -0.0425 Cl 1 <0> -0.0919 10 Cl3 1.1448 3.8233 0.0117 Cl 1 <0> -0.1078 11 H1 -0.9594 1.9052 0.0260 H 1 <0> 0.1177 12 H2 3.3067 1.9708 -0.0198 H 1 <0> 0.1177 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 @MOLECULE ZINC00391992 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1027 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4940 3 C2 -1.1154 -0.8453 0.0026 C.2 1 <0> -0.0966 4 C3 -0.6516 -2.1321 -0.0065 C.2 1 <0> 0.3453 5 N2 0.7187 -2.0767 -0.0125 N.am 1 <0> -0.6102 6 C4 1.1008 -0.7854 -0.0131 C.2 1 <0> 0.6769 7 O1 2.2513 -0.3882 -0.0231 O.2 1 <0> -0.5380 8 N3 -1.5523 -3.1726 -0.0081 N.am 1 <0> -0.5164 9 C5 -2.8755 -2.9249 -0.0011 C.2 1 <0> 0.7097 10 O2 -3.6568 -3.8567 -0.0030 O.2 1 <0> -0.5228 11 N4 -3.3500 -1.6661 0.0083 N.am 1 <0> -0.5496 12 C6 -2.5057 -0.6138 0.0102 C.2 1 <0> 0.5858 13 O3 -2.9404 0.5246 0.0187 O.2 1 <0> -0.4979 14 C7 -4.7967 -1.4358 0.0157 C.3 1 <0> 0.0816 15 C8 -1.0691 -4.5556 -0.0178 C.3 1 <0> 0.0736 16 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0971 17 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0811 18 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0811 19 H4 -5.3171 -2.3936 0.0121 H 1 <0> 0.1056 20 H5 -5.0711 -0.8766 0.9101 H 1 <0> 0.0845 21 H6 -5.0785 -0.8660 -0.8698 H 1 <0> 0.0845 22 H7 -0.9446 -4.9042 1.0074 H 1 <0> 0.0835 23 H8 -1.7918 -5.1894 -0.5318 H 1 <0> 0.1069 24 H9 -0.1114 -4.6023 -0.5363 H 1 <0> 0.0855 25 H10 1.3147 -2.8420 -0.0194 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 6 am 6 2 3 1 7 3 12 1 8 3 4 2 9 4 5 1 10 4 8 1 11 5 6 am 12 5 25 1 13 6 7 2 14 8 9 am 15 8 15 1 16 9 10 2 17 9 11 am 18 11 12 am 19 11 14 1 20 12 13 2 21 14 19 1 22 14 20 1 23 14 21 1 24 15 22 1 25 15 23 1 26 15 24 1 @MOLECULE ZINC03873028 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7388 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0165 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1363 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4925 5 O1 -2.0764 -0.7331 -0.8600 O.co2 1 <0> -0.6830 6 O2 -1.8723 -0.7419 1.2418 O.co2 1 <0> -0.6509 7 N1 0.5820 -0.4790 -1.2614 N.4 1 <0> -0.6172 8 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.2561 9 O3 2.4525 1.5576 -1.2063 O.2 1 <0> -1.0923 10 O4 1.6705 3.7619 -0.1260 O.3 1 <0> -0.8957 11 O5 2.4004 1.7504 1.3088 O.3 1 <0> -1.0806 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0886 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1148 14 H4 1.5242 -0.1293 -1.3514 H 1 <0> 0.4304 15 H5 0.5957 -1.4879 -1.2669 H 1 <0> 0.4171 16 H6 0.0244 -0.1459 -2.0336 H 1 <0> 0.4213 17 H7 2.5485 4.1669 -0.1388 H 1 <0> 0.4178 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 9 2 14 8 10 1 15 8 11 1 16 10 17 1 @MOLECULE ZINC03873029 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.7375 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0188 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1406 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4947 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.6491 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.6869 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6140 8 P1 1.6916 2.1568 -0.0025 P.3 1 <0> 2.2487 9 O3 2.4525 1.5576 -1.2063 O.2 1 <0> -1.0826 10 O4 1.6705 3.7619 -0.1260 O.3 1 <0> -0.8956 11 O5 2.4004 1.7504 1.3088 O.3 1 <0> -1.0944 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1169 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0868 14 H4 0.6196 -1.5013 1.2434 H 1 <0> 0.4213 15 H5 1.5497 -0.1437 1.3247 H 1 <0> 0.4299 16 H6 0.0633 -0.1678 2.0352 H 1 <0> 0.4228 17 H7 2.5485 4.1669 -0.1388 H 1 <0> 0.4171 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 9 2 14 8 10 1 15 8 11 1 16 10 17 1 @MOLECULE ZINC00403051 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0480 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4049 3 C2 0.0081 -0.8102 -1.1042 C.2 1 <0> 0.0525 4 C3 0.0282 -2.0813 -0.6599 C.2 1 <0> 0.0022 5 N2 0.0342 -2.0521 0.6810 N.pl3 1 <0> -0.4771 6 C4 0.0238 -0.8111 1.0845 C.cat 1 <0> 0.3156 7 C5 0.0415 -3.3196 -1.5188 C.3 1 <0> -0.0846 8 C6 1.4813 -3.6467 -1.9197 C.3 1 <0> -0.0079 9 N3 1.4943 -4.8537 -2.7569 N.4 1 <0> -0.6376 10 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1186 11 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.1237 12 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.1236 13 H4 -0.0017 -0.4887 -2.1352 H 1 <0> 0.2272 14 H5 0.0290 -0.4838 2.1137 H 1 <0> 0.2691 15 H6 -0.3784 -4.1549 -0.9585 H 1 <0> 0.1190 16 H7 -0.5548 -3.1467 -2.4147 H 1 <0> 0.1334 17 H8 1.9012 -2.8113 -2.4800 H 1 <0> 0.1440 18 H9 2.0776 -3.8195 -1.0238 H 1 <0> 0.1374 19 H10 2.4439 -5.0694 -3.0213 H 1 <0> 0.4495 20 H11 1.1056 -5.6270 -2.2383 H 1 <0> 0.4405 21 H12 0.9423 -4.6937 -3.5863 H 1 <0> 0.4420 22 H13 0.0480 -2.8306 1.2596 H 1 <0> 0.4660 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 13 1 9 4 5 1 10 4 7 1 11 5 6 2 12 5 22 1 13 6 14 1 14 7 8 1 15 7 15 1 16 7 16 1 17 8 9 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 9 21 1 @MOLECULE ZINC30730321 23 23 0 0 0 SMALL USER_CHARGES [(2S)-2-[(2S)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethyl] dihydrogen phosphate @ATOM 1 C1 -0.1010 1.0919 2.5055 C.3 1 <0> 0.1295 2 C2 -0.7757 1.6021 1.2306 C.3 1 <0> 0.1262 3 H1 -0.8410 2.7002 1.2260 H 1 <0> 0.0634 4 C3 -0.0130 1.0866 0.0085 C.3 1 <0> 0.0015 5 H2 0.0233 -0.0119 0.0532 H 1 <0> 0.1212 6 C4 -0.6383 1.6123 -1.2673 C.2 1 <0> 0.3614 7 O1 -1.7702 1.4202 -1.6702 O.3 1 <0> -0.5314 8 C5 0.3671 2.3665 -1.8823 C.2 1 <0> -0.3340 9 C6 1.4891 2.3360 -1.1163 C.2 1 <0> 0.4034 10 O2 1.3235 1.6048 -0.0012 O.3 1 <0> -0.3118 11 O3 2.6369 2.9680 -1.4378 O.2 1 <0> -0.6572 12 O4 0.2406 3.0299 -3.0676 O.3 1 <0> -0.4966 13 O5 -2.1241 1.1311 1.1841 O.3 1 <0> -0.5752 14 O6 -0.7417 1.6665 3.6462 O.3 1 <0> -0.7272 15 P1 -0.2892 1.3496 5.1585 P.3 1 <0> 2.2086 16 O7 -0.3054 -0.1134 5.3819 O.2 1 <0> -1.1016 17 O8 1.1991 1.9133 5.4026 O.3 1 <0> -0.9419 18 O9 -1.3072 2.0604 6.1834 O.3 1 <0> -1.1055 19 H3 -0.1846 -0.0040 2.5512 H 1 <0> 0.0628 20 H4 0.9610 1.3786 2.4983 H 1 <0> 0.0670 21 H5 1.0904 3.5987 -3.4730 H 1 <0> 0.3899 22 H6 -2.7709 1.3978 0.3352 H 1 <0> 0.4063 23 H7 1.6802 1.7891 6.3840 H 1 <0> 0.4412 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 2 12 6 7 1 13 8 9 1 14 8 12 1 15 9 10 1 16 9 11 2 17 12 21 1 18 13 22 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC30730324 23 23 0 0 0 SMALL USER_CHARGES [(2R)-2-[(2S)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethyl] dihydrogen phosphate @ATOM 1 C1 -0.0164 1.4239 0.0092 C.3 1 <0> 0.1479 2 C2 1.4188 1.9539 -0.0014 C.3 1 <0> 0.1225 3 H1 2.0211 1.4906 0.7940 H 1 <0> 0.0764 4 C3 1.4005 3.4779 0.1328 C.3 1 <0> -0.0001 5 H2 0.9137 3.7434 1.0828 H 1 <0> 0.1196 6 C4 2.8028 4.0361 0.0017 C.2 1 <0> 0.3568 7 O1 3.7606 3.8055 0.7157 O.3 1 <0> -0.5377 8 C5 2.7584 4.8742 -1.1180 C.2 1 <0> -0.3364 9 C6 1.5048 4.8641 -1.6421 C.2 1 <0> 0.4130 10 O2 0.6720 4.0662 -0.9526 O.3 1 <0> -0.3032 11 O3 1.1387 5.5726 -2.7303 O.2 1 <0> -0.6577 12 O4 3.8111 5.5906 -1.6076 O.3 1 <0> -0.4980 13 O5 2.0514 1.5914 -1.2303 O.3 1 <0> -0.5758 14 O6 0.0034 -0.0050 0.0013 O.3 1 <0> -0.7590 15 P1 -1.3345 -0.9006 0.0089 P.3 1 <0> 2.2316 16 O7 -2.2002 -0.5038 -1.1240 O.2 1 <0> -1.1027 17 O8 -0.9406 -2.4549 -0.1354 O.3 1 <0> -0.9307 18 O9 -2.1245 -0.6734 1.3932 O.3 1 <0> -1.1296 19 H3 -0.5315 1.7785 0.9142 H 1 <0> 0.0664 20 H4 -0.5484 1.7882 -0.8820 H 1 <0> 0.0705 21 H5 3.6789 6.2245 -2.4968 H 1 <0> 0.3890 22 H6 3.0936 1.8873 -1.4206 H 1 <0> 0.3954 23 H7 -1.7281 -3.2228 -0.1497 H 1 <0> 0.4419 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 6 1 9 4 10 1 10 4 5 1 11 6 8 2 12 6 7 1 13 8 9 1 14 8 12 1 15 9 10 1 16 9 11 2 17 12 21 1 18 13 22 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC03873264 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0155 1.2953 0.0092 C.2 1 <0> 0.2153 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4501 3 C2 -1.2768 -0.4681 0.0126 C.2 1 <0> -0.0772 4 C3 -2.1139 0.6340 0.0270 C.2 1 <0> 0.2608 5 N2 -1.3068 1.7313 0.0298 N.pl3 1 <0> -0.4704 6 C4 -1.7473 3.1285 0.0434 C.3 1 <0> 0.3064 7 H1 -2.6614 3.2420 -0.5394 H 1 <0> 0.1263 8 C5 -1.9751 3.6063 1.4996 C.3 1 <0> 0.0755 9 H2 -1.2291 3.1841 2.1729 H 1 <0> 0.0996 10 C6 -1.7818 5.1391 1.3406 C.3 1 <0> 0.0468 11 H3 -1.4281 5.5840 2.2706 H 1 <0> 0.0971 12 C7 -0.6970 5.2205 0.2451 C.3 1 <0> 0.0537 13 H4 0.2809 5.3683 0.7034 H 1 <0> 0.1090 14 O1 -0.7153 3.9817 -0.4765 O.3 1 <0> -0.3445 15 C8 -1.0051 6.3793 -0.7053 C.3 1 <0> 0.0646 16 O2 0.0620 6.5211 -1.6451 O.3 1 <0> -0.5625 17 O3 -2.9933 5.7624 0.9096 O.3 1 <0> -0.5367 18 O4 -3.2980 3.2964 1.9424 O.3 1 <0> -0.5326 19 O5 -3.4674 0.6236 0.0403 O.3 1 <0> -0.4360 20 C9 -1.6914 -1.8750 0.0088 C.2 1 <0> 0.6100 21 O6 -2.8744 -2.1608 0.0189 O.2 1 <0> -0.5392 22 N3 -0.7624 -2.8513 -0.0058 N.am 1 <0> -0.8412 23 H5 0.8575 1.9310 0.0042 H 1 <0> 0.2183 24 H6 -1.9338 6.1751 -1.2381 H 1 <0> 0.0647 25 H7 -1.1098 7.3008 -0.1327 H 1 <0> 0.0608 26 H8 -0.0662 7.2387 -2.2804 H 1 <0> 0.3861 27 H9 -2.9239 6.7202 0.7957 H 1 <0> 0.3853 28 H10 -3.4854 3.5772 2.8486 H 1 <0> 0.3933 29 H11 0.1804 -2.6235 -0.0139 H 1 <0> 0.4090 30 H12 -1.0366 -3.7817 -0.0083 H 1 <0> 0.4049 31 H13 -3.8519 0.6160 0.9275 H 1 <0> 0.4029 @BOND 1 1 2 2 2 1 23 1 3 1 5 1 4 2 3 1 5 3 4 2 6 3 20 1 7 4 19 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 18 1 16 10 11 1 17 10 12 1 18 10 17 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 24 1 24 15 25 1 25 16 26 1 26 17 27 1 27 18 28 1 28 19 31 1 29 20 21 2 30 20 22 am 31 22 29 1 32 22 30 1 @MOLECULE ZINC04807217 12 13 0 0 0 SMALL USER_CHARGES 6-chloro-7H-purine @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1985 2 N1 1.2777 -0.4536 -0.0126 N.2 1 <0> -0.5641 3 C2 2.0999 0.6532 -0.0145 C.ar 1 <0> -0.0723 4 C3 1.2448 1.7728 -0.0003 C.ar 1 <0> 0.2281 5 N2 -0.0156 1.2996 0.0092 N.2 1 <0> -0.5669 6 N3 1.7876 2.9913 0.0004 N.ar 1 <0> -0.4961 7 C4 3.0945 3.1380 -0.0119 C.ar 1 <0> 0.2522 8 N4 3.9231 2.1097 -0.0254 N.ar 1 <0> -0.5459 9 C5 3.4715 0.8635 -0.0265 C.ar 1 <0> 0.2552 10 Cl1 4.5733 -0.4779 -0.0441 Cl 1 <0> -0.0570 11 H1 -0.8752 -0.6340 0.0067 H 1 <0> 0.1827 12 H2 3.5055 4.1367 -0.0114 H 1 <0> 0.1857 @BOND 1 1 5 2 2 1 2 1 3 1 11 1 4 2 3 1 5 3 9 ar 6 3 4 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 1 12 8 9 ar 13 9 10 1 @MOLECULE ZINC30730321 23 23 0 0 0 SMALL USER_CHARGES [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxy-ethyl] dihydrogen phosphate @ATOM 1 C1 0.5886 3.8025 -1.3077 C.3 1 <0> 0.1479 2 C2 1.5931 2.6496 -1.2532 C.3 1 <0> 0.1237 3 H1 2.6282 3.0209 -1.2793 H 1 <0> 0.0777 4 C3 1.3367 1.8086 -0.0010 C.3 1 <0> 0.0411 5 H2 1.4961 2.4222 0.8979 H 1 <0> 0.1128 6 C4 2.2103 0.5760 -0.0160 C.2 1 <0> 0.2434 7 C5 1.3790 -0.4842 -0.0137 C.2 1 <0> -0.3031 8 C6 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4850 9 O1 -0.9850 -0.7154 0.0080 O.2 1 <0> -0.5415 10 O2 -0.0162 1.3423 0.0094 O.3 1 <0> -0.3239 11 O3 1.7623 -1.7919 -0.0248 O.3 1 <0> -0.4858 12 O4 3.5606 0.5433 -0.0290 O.3 1 <0> -0.6632 13 O5 1.4429 1.8316 -2.4153 O.3 1 <0> -0.5789 14 O6 0.9003 4.6539 -2.4122 O.3 1 <0> -0.7585 15 P1 0.0473 5.9711 -2.7720 P.3 1 <0> 2.2318 16 O7 -0.0173 6.8559 -1.5873 O.2 1 <0> -1.1062 17 O8 0.7552 6.7534 -3.9881 O.3 1 <0> -0.9306 18 O9 -1.4435 5.5435 -3.2044 O.3 1 <0> -1.1276 19 H3 -0.4270 3.3984 -1.4314 H 1 <0> 0.0675 20 H4 0.6421 4.3800 -0.3730 H 1 <0> 0.0656 21 H5 1.0029 -2.5877 -0.0217 H 1 <0> 0.3825 22 H6 2.0838 0.9482 -2.5527 H 1 <0> 0.3986 23 H7 0.3136 7.6836 -4.3749 H 1 <0> 0.4417 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 2 12 6 12 1 13 7 8 1 14 7 11 1 15 8 9 2 16 8 10 1 17 11 21 1 18 13 22 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC03874317 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0771 1.4053 -0.8287 C.ar 1 <0> -0.0905 2 C2 1.1858 2.0921 0.0020 C.ar 1 <0> -0.0015 3 C3 0.3103 1.3773 0.8258 C.ar 1 <0> -0.1070 4 C4 0.3284 -0.0047 0.8166 C.ar 1 <0> 0.0918 5 C5 1.2173 -0.6854 -0.0113 C.ar 1 <0> 0.0627 6 C6 2.0900 0.0232 -0.8331 C.ar 1 <0> 0.0937 7 O1 2.9560 -0.6454 -1.6409 O.3 1 <0> -0.4882 8 O2 1.2332 -2.0446 -0.0173 O.3 1 <0> -0.4810 9 O3 -0.5225 -0.7004 1.6174 O.3 1 <0> -0.4835 10 C7 1.1696 3.5647 0.0095 C.2 1 <0> 0.0969 11 C8 2.3645 4.2546 0.1013 C.2 1 <0> 0.0017 12 C9 2.3581 5.6552 0.1091 C.2 1 <0> 0.3347 13 C10 1.1162 6.3213 0.0219 C.2 1 <0> -0.3328 14 C11 1.0516 7.7306 0.0250 C.2 1 <0> 0.2668 15 C12 -0.1591 8.3550 -0.0605 C.2 1 <0> -0.3747 16 C13 -1.3400 7.6005 -0.1516 C.2 1 <0> 0.3649 17 O4 -2.5185 8.2209 -0.2352 O.2 1 <0> -0.6597 18 C14 -1.2886 6.2026 -0.1556 C.2 1 <0> -0.3140 19 C15 -0.0694 5.5584 -0.0695 C.2 1 <0> 0.2123 20 O5 -0.0059 4.2104 -0.0783 O.3 1 <0> -0.2019 21 O6 2.1901 8.4635 0.1132 O.3 1 <0> -0.4481 22 O7 3.5130 6.3524 0.1984 O.3 1 <0> -0.5726 23 O8 3.5409 3.5760 0.1840 O.3 1 <0> -0.4646 24 H1 2.7513 1.9542 -1.4694 H 1 <0> 0.1458 25 H2 -0.3788 1.9047 1.4687 H 1 <0> 0.1447 26 H3 3.8105 -0.8352 -1.2299 H 1 <0> 0.3943 27 H4 0.6340 -2.4421 -0.6639 H 1 <0> 0.3880 28 H5 -1.3725 -0.9053 1.2042 H 1 <0> 0.3891 29 H6 -0.2092 9.4338 -0.0579 H 1 <0> 0.1182 30 H7 -2.2003 5.6280 -0.2254 H 1 <0> 0.1230 31 H8 2.0440 9.4194 0.1078 H 1 <0> 0.3850 32 H9 4.3201 4.1455 0.2445 H 1 <0> 0.4068 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 26 1 14 8 27 1 15 9 28 1 16 10 20 1 17 10 11 2 18 11 12 1 19 11 23 1 20 12 13 2 21 12 22 1 22 13 19 1 23 13 14 1 24 14 15 2 25 14 21 1 26 15 16 1 27 15 29 1 28 16 17 2 29 16 18 1 30 18 19 2 31 18 30 1 32 19 20 1 33 21 31 1 34 23 32 1 @MOLECULE ZINC30730324 23 23 0 0 0 SMALL USER_CHARGES [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxy-ethyl] dihydrogen phosphate @ATOM 1 C1 -0.5413 -4.3863 -1.2562 C.3 1 <0> 0.1483 2 C2 -1.0664 -2.9492 -1.2578 C.3 1 <0> 0.1277 3 H1 -0.7659 -2.4157 -2.1716 H 1 <0> 0.0587 4 C3 -0.5722 -2.2243 -0.0044 C.3 1 <0> 0.0421 5 H2 -0.8749 -2.7846 0.8925 H 1 <0> 0.1156 6 C4 -1.0831 -0.8024 0.0081 C.2 1 <0> 0.2476 7 C5 0.0021 -0.0041 0.0020 C.2 1 <0> -0.3055 8 C6 1.1997 -0.8359 -0.0202 C.2 1 <0> 0.4799 9 O1 2.3412 -0.4154 -0.0350 O.2 1 <0> -0.5392 10 O2 0.8562 -2.1379 -0.0176 O.3 1 <0> -0.3284 11 O3 -0.0164 1.3586 0.0095 O.3 1 <0> -0.4850 12 O4 -2.3752 -0.4088 0.0225 O.3 1 <0> -0.6571 13 O5 -2.4953 -2.9642 -1.2673 O.3 1 <0> -0.5828 14 O6 -0.9046 -5.0276 -2.4805 O.3 1 <0> -0.7579 15 P1 -0.5147 -6.5521 -2.8212 P.3 1 <0> 2.2317 16 O7 -1.0029 -7.4392 -1.7418 O.2 1 <0> -1.1051 17 O8 -1.1939 -6.9807 -4.2165 O.3 1 <0> -0.9303 18 O9 1.0855 -6.6828 -2.9407 O.3 1 <0> -1.1287 19 H3 0.5543 -4.3762 -1.1586 H 1 <0> 0.0731 20 H4 -0.9797 -4.9359 -0.4102 H 1 <0> 0.0589 21 H5 0.9286 1.9215 0.0035 H 1 <0> 0.3828 22 H6 -3.0553 -2.0174 -1.2698 H 1 <0> 0.4121 23 H7 -1.0392 -7.9942 -4.6151 H 1 <0> 0.4415 @BOND 1 1 2 1 2 1 14 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 2 12 6 12 1 13 7 8 1 14 7 11 1 15 8 9 2 16 8 10 1 17 11 21 1 18 13 22 1 19 14 15 1 20 15 16 2 21 15 17 1 22 15 18 1 23 17 23 1 @MOLECULE ZINC12360703 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3526 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5963 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5044 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1052 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3068 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5431 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4655 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2786 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4693 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3075 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1211 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0374 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0819 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0470 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0931 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0873 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1037 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3370 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1433 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7642 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2973 22 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.1067 23 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1038 24 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0892 25 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.2773 26 O6 4.0995 -10.5081 3.8221 O.2 1 <0> -1.1129 27 O7 2.8764 -9.3701 5.7834 O.3 1 <0> -0.9093 28 O8 1.6426 -10.9602 4.1750 O.3 1 <0> -1.1131 29 O9 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5321 30 O10 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5299 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8218 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2018 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2307 34 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0805 35 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0628 36 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3755 37 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3785 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4069 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4185 40 H13 3.0956 -10.0637 6.4206 H 1 <0> 0.4052 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 27 40 1 39 29 36 1 40 30 37 1 41 31 38 1 42 31 39 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0465 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1216 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1077 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0418 5 H2 -2.0376 -0.1811 -0.6922 H 1 <0> 0.1072 6 C4 -1.4185 -2.0447 0.1729 C.2 1 <0> 0.2584 7 O1 -0.9696 -2.8721 -0.7958 O.3 1 <0> -0.6328 8 C5 -1.9467 -2.4050 1.3588 C.2 1 <0> -0.3263 9 C6 -2.3003 -1.2016 2.1028 C.2 1 <0> 0.4773 10 O2 -1.9927 -0.1070 1.3815 O.3 1 <0> -0.3344 11 O3 -2.7995 -1.1886 3.2123 O.2 1 <0> -0.5356 12 O4 -2.1222 -3.6850 1.7922 O.3 1 <0> -0.4615 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5236 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5642 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0484 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0636 17 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3689 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3736 19 H7 -2.5173 -3.7516 2.6723 H 1 <0> 0.3633 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 5 1 10 4 6 1 11 6 7 1 12 6 8 2 13 8 12 1 14 8 9 1 15 9 11 2 16 9 10 1 17 12 19 1 18 13 17 1 19 14 18 1 @MOLECULE ZINC38665037 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0607 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0504 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1478 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0835 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0878 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1967 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0626 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0998 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0696 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0575 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5122 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5228 13 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.7043 14 P1 2.1015 3.9105 3.6711 P.3 1 <0> 2.2173 15 O4 3.5854 3.5095 3.8263 O.2 1 <0> -1.1187 16 O5 2.0044 5.4719 3.2908 O.3 1 <0> -0.8937 17 O6 1.3577 3.6573 5.0014 O.3 1 <0> -1.1067 18 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5243 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7536 20 P2 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1292 21 O9 -3.2594 3.0326 2.5088 O.2 1 <0> -1.1794 22 O10 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.1831 23 O11 -4.6570 1.1806 1.4309 O.3 1 <0> -1.1814 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5154 25 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0468 26 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0401 27 H7 0.9490 3.4356 -0.7536 H 1 <0> 0.3655 28 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3546 29 H9 -1.5747 1.2350 3.7553 H 1 <0> 0.3823 30 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3440 31 H11 2.3920 6.0624 3.9512 H 1 <0> 0.3995 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 16 31 1 26 18 29 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 24 30 1 @MOLECULE ZINC56870805 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2669 -2.6472 1.1065 C.3 1 <0> -0.0507 2 N1 0.9991 -1.9092 1.2095 N.4 1 <0> -0.2648 3 C2 1.8729 -2.3686 0.2269 C.2 1 <0> -0.3314 4 C3 2.7530 -1.5543 -0.4149 C.2 1 <0> 0.5384 5 N2 3.5949 -2.0800 -1.3601 N.pl3 1 <0> -0.6423 6 H1 4.2302 -1.5055 -1.8153 H 1 <0> 0.4307 7 C4 3.5420 -3.4065 -1.6614 C.2 1 <0> 0.6767 8 N3 2.6903 -4.2052 -1.0552 N.2 1 <0> -0.6057 9 C5 1.8490 -3.7386 -0.1206 C.2 1 <0> 0.5671 10 O1 1.0634 -4.4966 0.4298 O.2 1 <0> -0.5047 11 N4 4.3884 -3.9173 -2.6094 N.pl3 1 <0> -0.7999 12 N5 2.8050 -0.2048 -0.1370 N.pl3 1 <0> -0.7135 13 C6 2.0630 0.2826 1.0381 C.3 1 <0> 0.1060 14 C7 0.7283 -0.4759 1.0722 C.3 1 <0> -0.0102 15 H2 0.1818 -0.2948 0.1466 H 1 <0> 0.1512 16 C8 -0.1036 0.0045 2.2631 C.3 1 <0> 0.1141 17 N6 -0.4359 1.4204 2.0872 N.pl3 1 <0> -0.7484 18 C9 -1.1020 2.1086 3.0951 C.ar 1 <0> 0.2012 19 C10 -1.4475 1.4522 4.2732 C.ar 1 <0> -0.1997 20 C11 -2.1069 2.1305 5.2726 C.ar 1 <0> -0.0210 21 C12 -2.4297 3.4802 5.1039 C.ar 1 <0> -0.1413 22 C13 -2.0814 4.1365 3.9198 C.ar 1 <0> -0.0382 23 C14 -1.4171 3.4541 2.9264 C.ar 1 <0> -0.1840 24 C15 -3.1369 4.2102 6.1731 C.2 1 <0> 0.5418 25 O2 -3.4397 3.6380 7.2024 O.2 1 <0> -0.5536 26 N7 -3.4475 5.5114 6.0090 N.am 1 <0> -0.6736 27 C16 -4.1499 6.2364 7.0708 C.3 1 <0> 0.0731 28 H3 -4.8503 5.5648 7.5673 H 1 <0> 0.0791 29 C17 -4.9154 7.4140 6.4641 C.3 1 <0> -0.0835 30 C18 -6.0140 6.8860 5.5394 C.3 1 <0> -0.1764 31 C19 -6.7680 8.0459 4.9418 C.2 1 <0> 0.4900 32 O3 -6.4556 9.1889 5.2288 O.co2 1 <0> -0.6957 33 O4 -7.6904 7.8413 4.1712 O.co2 1 <0> -0.7189 34 C20 -3.1499 6.7507 8.0741 C.2 1 <0> 0.4982 35 O5 -2.0200 7.0371 7.7169 O.co2 1 <0> -0.7006 36 O6 -3.4709 6.8803 9.2432 O.co2 1 <0> -0.6973 37 H4 -0.5413 -2.7533 0.0570 H 1 <0> 0.1156 38 H5 -0.1491 -3.6347 1.5529 H 1 <0> 0.1570 39 H6 -1.0495 -2.1013 1.6334 H 1 <0> 0.1191 40 H7 5.0194 -3.3349 -3.0606 H 1 <0> 0.4203 41 H8 4.3568 -4.8615 -2.8297 H 1 <0> 0.4423 42 H9 3.3128 0.4031 -0.6968 H 1 <0> 0.4314 43 H10 2.6297 0.0788 1.9466 H 1 <0> 0.1128 44 H11 1.8802 1.3531 0.9448 H 1 <0> 0.1456 45 H12 -1.0219 -0.5794 2.3239 H 1 <0> 0.0911 46 H13 0.4695 -0.1228 3.1815 H 1 <0> 0.0899 47 H14 -0.1911 1.8778 1.2675 H 1 <0> 0.4009 48 H15 -1.1981 0.4094 4.4028 H 1 <0> 0.1187 49 H16 -2.3749 1.6207 6.1861 H 1 <0> 0.1382 50 H17 -2.3298 5.1791 3.7864 H 1 <0> 0.1352 51 H18 -1.1435 3.9619 2.0133 H 1 <0> 0.1248 52 H19 -3.2060 5.9679 5.1879 H 1 <0> 0.3901 53 H20 -5.3650 8.0049 7.2620 H 1 <0> 0.0745 54 H21 -4.2284 8.0382 5.8926 H 1 <0> 0.0603 55 H22 -5.5644 6.2951 4.7414 H 1 <0> 0.0489 56 H23 -6.7010 6.2618 6.1108 H 1 <0> 0.0532 57 H24 1.4066 -2.0812 2.1164 H 1 <0> 0.4178 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 14 1 6 2 3 1 7 2 57 1 8 3 9 1 9 3 4 2 10 4 5 1 11 4 12 1 12 5 6 1 13 5 7 1 14 7 8 2 15 7 11 1 16 8 9 1 17 9 10 2 18 11 40 1 19 11 41 1 20 12 13 1 21 12 42 1 22 13 14 1 23 13 43 1 24 13 44 1 25 14 15 1 26 14 16 1 27 16 17 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 47 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 19 48 1 36 20 21 ar 37 20 49 1 38 21 22 ar 39 21 24 1 40 22 23 ar 41 22 50 1 42 23 51 1 43 24 25 2 44 24 26 am 45 26 27 1 46 26 52 1 47 27 28 1 48 27 29 1 49 27 34 1 50 29 30 1 51 29 53 1 52 29 54 1 53 30 31 1 54 30 55 1 55 30 56 1 56 31 32 2 57 31 33 1 58 34 35 2 59 34 36 1 @MOLECULE ZINC34294797 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1659 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5099 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5574 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6920 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0855 6 H1 -0.5565 -2.5123 -0.3315 H 1 <0> 0.0900 7 C4 -0.5952 -2.6477 -2.4812 C.3 1 <0> -0.0302 8 C5 -2.0528 -2.2684 -2.5316 C.2 1 <0> 0.0269 9 C6 -2.6585 -1.5832 -3.5202 C.2 1 <0> -0.0705 10 N2 -3.9751 -1.4591 -3.1670 N.pl3 1 <0> -0.5756 11 C7 -4.1283 -2.0733 -1.9741 C.2 1 <0> 0.1754 12 N3 -2.9755 -2.5593 -1.6027 N.2 1 <0> -0.4790 13 C8 1.4431 -2.6201 -1.0692 C.2 1 <0> 0.4892 14 O2 2.3562 -1.8158 -0.9928 O.co2 1 <0> -0.6882 15 O3 1.6815 -3.8158 -1.0585 O.co2 1 <0> -0.6983 16 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0879 17 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0682 18 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0818 19 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3860 20 H6 -0.0741 -2.2013 -3.3281 H 1 <0> 0.0711 21 H7 -0.5002 -3.7326 -2.5269 H 1 <0> 0.0945 22 H8 -2.1944 -1.2041 -4.4187 H 1 <0> 0.1733 23 H9 -5.0525 -2.1527 -1.4211 H 1 <0> 0.2030 24 H10 -4.6686 -1.0133 -3.6781 H 1 <0> 0.4144 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 19 1 9 5 6 1 10 5 7 1 11 5 13 1 12 7 8 1 13 7 20 1 14 7 21 1 15 8 12 1 16 8 9 2 17 9 10 1 18 9 22 1 19 10 11 1 20 10 24 1 21 11 12 2 22 11 23 1 23 13 14 2 24 13 15 1 @MOLECULE ZINC13435054 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3245 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2221 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5291 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6635 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5556 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6263 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5068 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8203 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2897 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1071 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1822 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0767 13 H2 5.4278 3.3043 2.4249 H 1 <0> 0.0895 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0885 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.1001 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3538 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1376 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7618 19 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2882 20 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.0990 21 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1109 22 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0977 23 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.3539 24 O7 0.6870 9.9010 1.3427 O.2 1 <0> -1.1052 25 O8 2.5767 11.2148 0.3091 O.3 1 <0> -1.1157 26 O9 0.8503 10.0702 -1.2228 O.3 1 <0> -1.0985 27 P3 -0.4172 10.9363 -1.7078 P.3 1 <0> 2.2762 28 O10 -0.2397 12.4043 -1.2598 O.2 1 <0> -1.1172 29 O11 -0.5270 10.8746 -3.3128 O.3 1 <0> -0.9091 30 O12 -1.7058 10.3588 -1.0808 O.3 1 <0> -1.1166 31 O13 6.6295 2.7337 0.8286 O.3 1 <0> -0.5531 32 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1587 33 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1919 34 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4148 35 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4071 36 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0894 37 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1039 38 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0620 39 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0706 40 H12 7.1048 2.0166 1.2701 H 1 <0> 0.3784 41 H13 -1.2703 11.3755 -3.6758 H 1 <0> 0.3998 @BOND 1 1 7 1 2 1 2 2 3 1 32 1 4 2 3 1 5 2 33 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 36 1 19 11 37 1 20 12 13 1 21 12 14 1 22 12 31 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 26 27 1 38 27 28 2 39 27 29 1 40 27 30 1 41 29 41 1 42 31 40 1 @MOLECULE ZINC13435056 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3230 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2088 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5283 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6539 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5119 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6176 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4993 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8236 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2828 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1137 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1928 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0840 13 H2 6.0965 3.1131 0.8604 H 1 <0> 0.0862 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0917 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1059 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3354 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1290 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7605 19 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2909 20 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1020 21 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1127 22 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0980 23 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.3553 24 O7 7.0112 3.9064 -7.2383 O.2 1 <0> -1.1062 25 O8 8.8851 2.2245 -7.3960 O.3 1 <0> -1.1163 26 O9 6.4775 1.4851 -7.9381 O.3 1 <0> -1.0986 27 P3 5.9990 1.5456 -9.4741 P.3 1 <0> 2.2770 28 O10 7.2029 1.9006 -10.3750 O.2 1 <0> -1.1174 29 O11 5.4076 0.1126 -9.9089 O.3 1 <0> -0.9087 30 O12 4.9034 2.6237 -9.6302 O.3 1 <0> -1.1173 31 O13 6.7901 1.2717 1.5401 O.3 1 <0> -0.5423 32 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1517 33 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1756 34 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4103 35 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4088 36 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0874 37 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1048 38 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0556 39 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0660 40 H12 6.7945 1.4647 2.4876 H 1 <0> 0.3747 41 H13 5.0993 0.0757 -10.8247 H 1 <0> 0.3993 @BOND 1 1 7 1 2 1 2 2 3 1 32 1 4 2 3 1 5 2 33 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 36 1 19 11 37 1 20 12 13 1 21 12 14 1 22 12 31 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 26 27 1 38 27 28 2 39 27 29 1 40 27 30 1 41 29 41 1 42 31 40 1 @MOLECULE ZINC03861798 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0902 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0582 3 H1 0.5938 -0.3792 -0.8330 H 1 <0> 0.0801 4 C3 -1.4358 -0.5768 -0.0372 C.3 1 <0> 0.2042 5 H2 -2.1522 0.1396 0.3647 H 1 <0> 0.0048 6 C4 -1.3112 -1.7886 0.8706 C.2 1 <0> -0.0278 7 C5 -0.1827 -1.6562 1.5510 C.2 1 <0> 0.0595 8 O1 0.4939 -0.5193 1.2543 O.3 1 <0> -0.3404 9 O2 0.2545 -2.5701 2.4574 O.3 1 <0> -0.4701 10 O3 -2.1967 -2.8205 0.9671 O.3 1 <0> -0.4517 11 O4 -1.7952 -0.9659 -1.3644 O.3 1 <0> -0.8697 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5740 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0674 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0472 15 H5 1.0950 -2.3383 2.8756 H 1 <0> 0.3867 16 H6 -1.9398 -3.5009 1.6044 H 1 <0> 0.3673 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3682 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 2 12 6 10 1 13 7 8 1 14 7 9 1 15 9 15 1 16 10 16 1 17 12 17 1 @MOLECULE ZINC16029708 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0857 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0594 3 H1 0.6096 -0.3881 0.8215 H 1 <0> 0.0945 4 C3 -1.4348 -0.5774 0.0625 C.3 1 <0> 0.2012 5 H2 -1.4546 -1.5244 0.6019 H 1 <0> 0.0100 6 C4 -1.7482 -0.7834 -1.4097 C.2 1 <0> -0.0285 7 C5 -0.6015 -0.7181 -2.0690 C.2 1 <0> 0.0569 8 O1 0.4698 -0.5058 -1.2649 O.3 1 <0> -0.3371 9 O2 -0.5073 -0.8512 -3.4186 O.3 1 <0> -0.4710 10 O3 -2.9809 -0.9956 -1.9515 O.3 1 <0> -0.4519 11 O4 -2.3360 0.3624 0.6514 O.3 1 <0> -0.8682 12 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5858 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0407 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0756 15 H5 0.3951 -0.7807 -3.7587 H 1 <0> 0.3865 16 H6 -2.9748 -1.1044 -2.9123 H 1 <0> 0.3666 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3654 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 11 1 11 6 7 2 12 6 10 1 13 7 8 1 14 7 9 1 15 9 15 1 16 10 16 1 17 12 17 1 @MOLECULE ZINC14438802 20 20 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0480 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1790 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1437 4 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.0824 5 H2 -1.5700 -2.0712 2.9513 H 1 <0> 0.4080 6 C4 -1.8421 -1.2278 1.1967 C.2 1 <0> -0.0992 7 C5 -3.2017 -1.5636 1.0100 C.2 1 <0> 0.3603 8 C6 -3.5669 -0.9678 -0.3349 C.3 1 <0> 0.1989 9 O1 -4.6065 0.0012 -0.1854 O.3 1 <0> -0.5234 10 O2 -2.3615 -0.3369 -0.7871 O.3 1 <0> -0.2886 11 O3 -3.9198 -2.1923 1.7617 O.2 1 <0> -0.4022 12 O4 -1.0903 -1.5635 2.2825 O.3 1 <0> -0.4467 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5342 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5600 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0593 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0618 17 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3824 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3866 19 H7 -4.8805 0.4153 -1.0152 H 1 <0> 0.4016 20 H8 -3.8750 -1.7514 -1.0272 H 1 <0> 0.1423 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 6 2 10 5 12 1 11 6 7 1 12 6 12 1 13 7 8 1 14 7 11 2 15 8 9 1 16 8 10 1 17 8 20 1 18 9 19 1 19 13 17 1 20 14 18 1 @MOLECULE ZINC13436579 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2407 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4312 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1432 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3036 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4452 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2952 7 H1 -2.6529 3.2590 -0.5394 H 1 <0> 0.1190 8 C5 -1.9648 3.6201 1.4996 C.3 1 <0> -0.1906 9 C6 -1.7640 5.1519 1.3404 C.3 1 <0> 0.0812 10 H2 -2.6849 5.6314 1.0082 H 1 <0> 0.0911 11 C7 -0.6789 5.2280 0.2449 C.3 1 <0> 0.0861 12 H3 0.2997 5.3711 0.7031 H 1 <0> 0.1102 13 O1 -0.7032 3.9893 -0.4766 O.3 1 <0> -0.3427 14 C8 -0.9814 6.3882 -0.7056 C.3 1 <0> 0.1275 15 O2 0.0863 6.5247 -1.6455 O.3 1 <0> -0.7607 16 P1 0.1016 7.6489 -2.7979 P.3 1 <0> 2.2894 17 O3 -1.1887 7.5401 -3.6407 O.2 1 <0> -1.1004 18 O4 0.1771 9.0495 -2.1502 O.3 1 <0> -1.1114 19 O5 1.3829 7.4268 -3.7472 O.3 1 <0> -1.0976 20 P2 1.8073 7.9763 -5.1998 P.3 1 <0> 2.3548 21 O6 0.5686 8.0013 -6.1230 O.2 1 <0> -1.1059 22 O7 2.3769 9.4059 -5.0635 O.3 1 <0> -1.1160 23 O8 2.9287 7.0098 -5.8326 O.3 1 <0> -1.0984 24 P3 3.5302 6.8139 -7.3131 P.3 1 <0> 2.2765 25 O9 3.8187 8.1968 -7.9389 O.2 1 <0> -1.1173 26 O10 4.8969 5.9670 -7.2295 O.3 1 <0> -0.9088 27 O11 2.5073 6.0559 -8.1884 O.3 1 <0> -1.1169 28 O12 -1.3020 5.7338 2.5610 O.3 1 <0> -0.5437 29 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5692 30 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4282 31 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6444 32 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6572 33 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5986 34 O13 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5178 35 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8234 36 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2261 37 H6 -2.9752 3.3893 1.8371 H 1 <0> 0.0968 38 H7 -1.2208 3.1943 2.1728 H 1 <0> 0.0953 39 H8 -1.9111 6.1884 -1.2384 H 1 <0> 0.0587 40 H9 -1.0816 7.3103 -0.1331 H 1 <0> 0.0688 41 H10 -1.9154 5.6331 3.3017 H 1 <0> 0.3784 42 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4129 43 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4145 44 H13 5.3156 5.8104 -8.0869 H 1 <0> 0.3996 @BOND 1 1 2 2 2 1 36 1 3 1 5 1 4 2 3 1 5 3 33 1 6 3 4 2 7 4 5 1 8 4 29 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 37 1 15 8 38 1 16 9 10 1 17 9 11 1 18 9 28 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 39 1 24 14 40 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 44 1 38 28 41 1 39 29 31 2 40 30 35 1 41 31 35 1 42 31 32 1 43 32 33 am 44 32 43 1 45 33 34 2 46 35 42 1 @MOLECULE ZINC03869247 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3443 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5993 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4998 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0995 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2927 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5439 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4542 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2975 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4821 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2578 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1135 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0584 13 H2 -0.6379 -2.9378 1.7794 H 1 <0> 0.0835 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.1490 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0805 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0715 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0864 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3541 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1540 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7679 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2047 22 O3 2.4667 -9.5473 -0.3793 O.2 1 <0> -1.1032 23 O4 3.3671 -8.6465 -2.6188 O.3 1 <0> -0.8986 24 O5 4.3832 -7.9065 -0.3699 O.3 1 <0> -1.1096 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.7114 26 P2 -0.6310 -6.6340 3.3526 P.3 1 <0> 2.1179 27 O7 -1.7490 -5.7063 3.9391 O.2 1 <0> -1.1886 28 O8 -1.2921 -7.7979 2.5385 O.3 1 <0> -1.1776 29 O9 0.2184 -7.2333 4.5247 O.3 1 <0> -1.1609 30 O10 1.3284 -3.3706 2.3113 O.3 1 <0> -0.4987 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8261 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1995 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2305 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0695 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0934 36 H9 1.6614 -2.4646 2.3705 H 1 <0> 0.3456 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4031 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4168 39 H12 3.9908 -9.3743 -2.7467 H 1 <0> 0.4054 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 30 36 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC13542567 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1531 2 C2 1.1160 1.9191 0.0017 C.2 1 <0> -0.3384 3 C3 0.6496 3.2341 0.0127 C.2 1 <0> 0.3633 4 N1 1.5640 4.2650 0.0098 N.am 1 <0> -0.6237 5 C4 2.8846 4.0147 -0.0034 C.2 1 <0> 0.7249 6 O1 3.6576 4.9532 -0.0051 O.2 1 <0> -0.5293 7 N2 3.3828 2.7675 -0.0143 N.am 1 <0> -0.6578 8 H1 4.3439 2.6366 -0.0237 H 1 <0> 0.4396 9 C5 2.5643 1.6928 -0.0125 C.2 1 <0> 0.5942 10 O2 3.0184 0.5639 -0.0220 O.2 1 <0> -0.4948 11 N3 -0.6937 3.1747 0.0249 N.pl3 1 <0> -0.4550 12 N4 -1.0788 1.8282 0.0165 N.2 1 <0> -0.2688 13 H2 -1.2947 3.9361 0.0347 H 1 <0> 0.4488 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.2081 15 H4 1.2507 5.1830 0.0171 H 1 <0> 0.4358 @BOND 1 1 14 1 2 1 2 1 3 1 12 2 4 2 9 1 5 2 3 2 6 3 4 1 7 3 11 1 8 4 5 am 9 4 15 1 10 5 6 2 11 5 7 am 12 7 8 1 13 7 9 am 14 9 10 2 15 11 13 1 16 11 12 1 @MOLECULE ZINC01845780 18 19 0 0 0 SMALL USER_CHARGES 1-(trideuteriomethyl)-7,9-dihydro-3H-purine-2,6,8-trione @ATOM 1 H1 -2.2325 0.0531 0.0079 H 1 <0> 0.0840 2 C1 -2.4471 1.1319 0.0202 C.3 1 <0> 0.0834 3 H2 -3.0341 1.3991 -0.8709 H 1 <0> 0.0623 4 H3 -3.0202 1.3815 0.9253 H 1 <0> 0.0620 5 N1 -1.1877 1.8804 0.0178 N.am 1 <0> -0.5743 6 C2 -0.0145 1.2144 0.0087 C.2 1 <0> 0.5794 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5921 8 C3 1.1919 1.9433 0.0011 C.2 1 <0> -0.2500 9 C4 1.1476 3.3103 0.0084 C.2 1 <0> 0.3885 10 N2 2.4414 3.7651 -0.0014 N.am 1 <0> -0.6346 11 C5 3.2735 2.7065 -0.0145 C.2 1 <0> 0.6904 12 O2 4.4893 2.7624 -0.0259 O.2 1 <0> -0.5953 13 N3 2.5411 1.5744 -0.0133 N.am 1 <0> -0.6192 14 H4 2.8203 0.5105 -0.0212 H 1 <0> 0.4531 15 N4 -0.0737 3.9445 0.0234 N.2 1 <0> -0.6552 16 C6 -1.2118 3.2254 0.0312 C.2 1 <0> 0.6568 17 O3 -2.2820 3.8026 0.0445 O.3 1 <0> -0.5951 18 H5 2.6444 4.8462 0.0021 H 1 <0> 0.4557 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 16 1 6 5 6 am 7 6 7 2 8 6 8 1 9 8 13 1 10 8 9 2 11 9 10 1 12 9 15 1 13 10 11 am 14 10 18 1 15 11 12 2 16 11 13 am 17 13 14 1 18 15 16 2 19 16 17 1 @MOLECULE ZINC13542567 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1432 2 C2 1.1192 1.9162 0.0017 C.2 1 <0> -0.4374 3 C3 0.6518 3.2400 0.0127 C.2 1 <0> 0.4131 4 N1 1.5341 4.2500 0.0100 N.2 1 <0> -0.6344 5 C4 2.8253 4.0240 -0.0028 C.2 1 <0> 0.6388 6 O1 3.6720 5.0752 -0.0045 O.3 1 <0> -0.6677 7 N2 3.3404 2.7634 -0.0140 N.am 1 <0> -0.6728 8 H1 4.3018 2.6352 -0.0233 H 1 <0> 0.4029 9 C5 2.5190 1.6898 -0.0125 C.2 1 <0> 0.5897 10 O2 2.9694 0.5577 -0.0229 O.2 1 <0> -0.5778 11 N3 -0.7058 3.1736 0.0250 N.pl3 1 <0> -0.4943 12 N4 -1.0800 1.8242 0.0165 N.2 1 <0> -0.3182 13 H2 -1.3116 3.9311 0.0350 H 1 <0> 0.4341 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1809 @BOND 1 1 14 1 2 1 2 1 3 1 12 2 4 2 9 1 5 2 3 2 6 3 4 1 7 3 11 1 8 4 5 2 9 5 6 1 10 5 7 1 11 7 8 1 12 7 9 am 13 9 10 2 14 11 13 1 15 11 12 1 @MOLECULE ZINC03869248 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3447 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6008 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5002 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1039 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2953 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5446 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4661 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2751 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4797 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2555 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1359 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0687 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0671 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.1503 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0791 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0541 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0790 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3264 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1478 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7680 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2037 22 O3 4.0709 -8.9002 0.0378 O.2 1 <0> -1.1023 23 O4 5.0570 -7.6802 2.0814 O.3 1 <0> -0.8989 24 O5 2.6502 -8.5990 2.1008 O.3 1 <0> -1.1059 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.7122 26 P2 -0.7969 -6.9067 -2.6193 P.3 1 <0> 2.1185 27 O7 -1.2284 -6.1179 -3.9023 O.2 1 <0> -1.1853 28 O8 0.3845 -7.8730 -2.9730 O.3 1 <0> -1.1746 29 O9 -2.0114 -7.7401 -2.0856 O.3 1 <0> -1.1648 30 O10 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.4975 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8267 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1994 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2247 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0784 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0971 36 H9 -1.6580 -2.5776 -1.3738 H 1 <0> 0.3579 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4029 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4163 39 H12 5.4448 -8.4786 2.4651 H 1 <0> 0.4060 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 30 36 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC03869249 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3462 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5993 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5008 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1007 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2938 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5437 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4556 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2898 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4808 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2600 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1167 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0574 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0874 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.1496 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0843 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0751 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0914 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3557 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1518 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7665 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2045 22 O3 2.4667 -9.5473 -0.3793 O.2 1 <0> -1.1023 23 O4 3.3671 -8.6465 -2.6188 O.3 1 <0> -0.8982 24 O5 4.3832 -7.9065 -0.3699 O.3 1 <0> -1.1096 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.7288 26 P2 -0.6310 -6.6340 3.3526 P.3 1 <0> 2.1144 27 O7 -1.7490 -5.7063 3.9391 O.2 1 <0> -1.1803 28 O8 -1.2921 -7.7979 2.5385 O.3 1 <0> -1.1753 29 O9 0.2184 -7.2333 4.5247 O.3 1 <0> -1.1612 30 O10 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5215 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8260 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2007 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2304 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0669 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0967 36 H9 -0.7385 -1.8024 1.9150 H 1 <0> 0.3616 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4033 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4167 39 H12 3.9908 -9.3743 -2.7467 H 1 <0> 0.4058 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 30 36 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC03869250 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0134 1.3103 0.1154 C.ar 1 <0> 0.3448 2 N1 1.0909 2.0346 0.0954 N.ar 1 <0> -0.6018 3 C2 2.2886 1.4617 0.0386 C.ar 1 <0> 0.5020 4 C3 2.3586 0.0585 -0.0000 C.ar 1 <0> -0.1016 5 C4 1.1555 -0.6665 0.0235 C.ar 1 <0> 0.3006 6 N2 0.0038 -0.0053 0.0809 N.ar 1 <0> -0.5516 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4571 8 C5 2.8721 -2.0471 -0.0716 C.2 1 <0> 0.2744 9 N4 3.3675 -0.8437 -0.0582 N.2 1 <0> -0.4773 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2512 11 H1 -0.2395 -2.9496 0.6561 H 1 <0> 0.1382 12 C7 0.0795 -3.4144 -1.4484 C.3 1 <0> 0.0606 13 H2 -0.9442 -3.7876 -1.4185 H 1 <0> 0.1039 14 C8 1.0364 -4.5013 -1.9871 C.3 1 <0> 0.1481 15 H3 1.5712 -4.1384 -2.8649 H 1 <0> 0.0826 16 C9 2.0175 -4.7496 -0.8200 C.3 1 <0> 0.0527 17 H4 2.9166 -4.1463 -0.9451 H 1 <0> 0.0811 18 O1 1.2959 -4.3379 0.3646 O.3 1 <0> -0.3272 19 C10 2.3805 -6.2336 -0.7360 C.3 1 <0> 0.1471 20 O2 3.3752 -6.4243 0.2721 O.3 1 <0> -0.7684 21 P1 3.9931 -7.8666 0.6326 P.3 1 <0> 2.2035 22 O3 4.5622 -8.5177 -0.6477 O.2 1 <0> -1.1005 23 O4 5.1722 -7.6901 1.7146 O.3 1 <0> -0.8987 24 O5 2.8854 -8.7691 1.2206 O.3 1 <0> -1.1076 25 O6 0.3141 -5.6939 -2.3001 O.3 1 <0> -0.7292 26 P2 0.3016 -6.3514 -3.7697 P.3 1 <0> 2.1109 27 O7 -0.1661 -5.2830 -4.8158 O.2 1 <0> -1.1828 28 O8 1.7439 -6.8427 -4.1343 O.3 1 <0> -1.1693 29 O9 -0.6851 -7.5681 -3.7891 O.3 1 <0> -1.1608 30 O10 0.1574 -2.2333 -2.2491 O.3 1 <0> -0.5354 31 N5 3.4401 2.2289 0.0176 N.pl3 1 <0> -0.8263 32 H5 -0.9660 1.8165 0.1664 H 1 <0> 0.1982 33 H6 3.4535 -2.9562 -0.1151 H 1 <0> 0.2282 34 H7 1.4915 -6.8114 -0.4831 H 1 <0> 0.0761 35 H8 2.7695 -6.5675 -1.6979 H 1 <0> 0.1018 36 H9 -0.3795 -1.4992 -1.9204 H 1 <0> 0.3644 37 H10 3.3787 3.1966 0.0444 H 1 <0> 0.4026 38 H11 4.3087 1.7990 -0.0239 H 1 <0> 0.4168 39 H12 5.5911 -8.5207 1.9788 H 1 <0> 0.4059 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 30 36 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC13431057 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3287 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2307 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5126 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6739 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5600 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6261 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5067 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8226 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2936 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1139 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0454 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0902 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0440 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0870 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0871 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.1016 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3456 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1501 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7687 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.2898 21 O4 2.6466 8.0585 1.4468 O.2 1 <0> -1.0990 22 O5 5.0499 8.6223 0.9255 O.3 1 <0> -1.1125 23 O6 3.3077 8.6489 -0.9722 O.3 1 <0> -1.0983 24 P2 2.5902 10.0485 -1.3161 P.3 1 <0> 2.3537 25 O7 1.4895 10.3336 -0.2700 O.2 1 <0> -1.1051 26 O8 3.6365 11.1849 -1.2854 O.3 1 <0> -1.1160 27 O9 1.9293 9.9669 -2.7819 O.3 1 <0> -1.0986 28 P3 0.8486 10.8606 -3.5728 P.3 1 <0> 2.2760 29 O10 1.1824 12.3575 -3.3858 O.2 1 <0> -1.1171 30 O11 0.8917 10.4928 -5.1397 O.3 1 <0> -0.9092 31 O12 -0.5635 10.5743 -3.0153 O.3 1 <0> -1.1164 32 O13 4.7018 3.5050 2.9161 O.3 1 <0> -0.5240 33 O14 3.5603 1.3120 2.2948 O.3 1 <0> -0.5316 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1558 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1883 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4134 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4063 38 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0723 39 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0696 40 H11 4.9280 2.8878 3.6253 H 1 <0> 0.3686 41 H12 4.0220 1.0815 3.1126 H 1 <0> 0.3741 42 H13 0.2649 10.9945 -5.6788 H 1 <0> 0.3997 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 30 42 1 42 32 40 1 43 33 41 1 @MOLECULE ZINC13431059 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3239 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2168 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5259 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6563 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5224 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6185 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5014 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8229 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2988 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1220 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> 0.0334 12 H2 4.2748 0.7441 1.5731 H 1 <0> 0.1003 13 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0519 14 H3 6.5681 1.4542 1.3602 H 1 <0> 0.0896 15 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0938 16 H4 6.1999 0.5817 -0.7673 H 1 <0> 0.1096 17 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3304 18 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1365 19 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7660 20 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2919 21 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1016 22 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1140 23 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0986 24 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.3550 25 O7 7.0112 3.9064 -7.2383 O.2 1 <0> -1.1061 26 O8 8.8851 2.2245 -7.3960 O.3 1 <0> -1.1166 27 O9 6.4775 1.4851 -7.9381 O.3 1 <0> -1.0986 28 P3 5.9990 1.5456 -9.4741 P.3 1 <0> 2.2767 29 O10 7.2029 1.9006 -10.3750 O.2 1 <0> -1.1174 30 O11 5.4076 0.1126 -9.9089 O.3 1 <0> -0.9088 31 O12 4.9034 2.6237 -9.6302 O.3 1 <0> -1.1171 32 O13 6.1730 3.4424 0.8861 O.3 1 <0> -0.5290 33 O14 4.0349 2.6728 2.3271 O.3 1 <0> -0.5482 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1528 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1762 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4108 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4088 38 H9 6.1673 3.5352 -1.5423 H 1 <0> 0.0655 39 H10 7.6415 2.6164 -1.1541 H 1 <0> 0.0641 40 H11 6.1320 3.7953 1.7854 H 1 <0> 0.3734 41 H12 4.5087 2.5170 3.1555 H 1 <0> 0.3809 42 H13 5.0993 0.0757 -10.8247 H 1 <0> 0.3993 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 30 42 1 42 32 40 1 43 33 41 1 @MOLECULE ZINC33979251 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0868 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2729 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1877 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5251 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7041 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5500 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6583 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4265 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5585 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5223 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3009 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1092 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1922 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0821 15 H3 -4.3288 -4.8293 -1.0057 H 1 <0> 0.0829 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0844 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.0998 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3480 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1463 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7687 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2896 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.0998 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1127 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0984 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.3538 26 O8 -7.7260 3.5827 -1.2386 O.2 1 <0> -1.1051 27 O9 -9.7969 2.5707 -0.2126 O.3 1 <0> -1.1163 28 O10 -7.9428 3.4822 1.3266 O.3 1 <0> -1.0984 29 P3 -8.0683 5.0040 1.8370 P.3 1 <0> 2.2758 30 O11 -9.4345 5.5813 1.4043 O.2 1 <0> -1.1173 31 O12 -7.9535 5.0427 3.4425 O.3 1 <0> -0.9092 32 O13 -6.9327 5.8498 1.2190 O.3 1 <0> -1.1161 33 O14 -4.4295 -3.7527 -2.7802 O.3 1 <0> -0.5380 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0752 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0782 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0746 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1955 38 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0949 39 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1012 40 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0650 41 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0738 42 H13 -4.0427 -4.4207 -3.3627 H 1 <0> 0.3758 43 H14 -8.0208 5.9303 3.8203 H 1 <0> 0.3997 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 31 43 1 44 33 42 1 @MOLECULE ZINC08215662 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3503 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5980 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5042 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1023 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2990 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5518 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4633 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2863 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4739 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2970 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1116 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> -0.1886 13 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0791 14 H2 0.8193 -5.4528 -2.1716 H 1 <0> 0.0883 15 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0854 16 H3 -0.4066 -5.5617 0.5906 H 1 <0> 0.1006 17 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3432 18 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1423 19 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7630 20 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2884 21 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.0994 22 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1093 23 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0978 24 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.3538 25 O6 2.2714 -11.2082 3.6178 O.2 1 <0> -1.1052 26 O7 4.2843 -9.9485 4.4702 O.3 1 <0> -1.1154 27 O8 2.0285 -9.6949 5.6886 O.3 1 <0> -1.0986 28 P3 1.7333 -10.6680 6.9368 P.3 1 <0> 2.2762 29 O9 3.0023 -11.4867 7.2630 O.2 1 <0> -1.1169 30 O10 1.3194 -9.7862 8.2187 O.3 1 <0> -0.9091 31 O11 0.5782 -11.6293 6.5784 O.3 1 <0> -1.1166 32 O12 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5469 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8223 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2008 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2315 36 H6 -0.7979 -3.0653 -1.6951 H 1 <0> 0.0983 37 H7 0.9267 -3.1463 -2.1747 H 1 <0> 0.0876 38 H8 0.7880 -7.4954 -0.5427 H 1 <0> 0.0784 39 H9 2.2767 -6.5201 -0.5176 H 1 <0> 0.0602 40 H10 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3778 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4058 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4187 43 H13 1.1268 -10.3081 9.0096 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC33979252 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0779 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2806 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1875 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5255 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6932 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5133 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6602 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4279 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5598 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5283 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2975 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1244 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1927 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0820 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.0883 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0941 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1063 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3419 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.1350 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.7666 21 P1 -4.8739 -5.8925 4.0148 P.3 1 <0> 2.2914 22 O5 -5.8906 -4.7364 4.1444 O.2 1 <0> -1.1015 23 O6 -5.6241 -7.2047 3.6951 O.3 1 <0> -1.1140 24 O7 -4.0698 -6.0578 5.3999 O.3 1 <0> -1.0987 25 P2 -4.5049 -6.0805 6.9498 P.3 1 <0> 2.3547 26 O8 -5.5971 -5.0153 7.1938 O.2 1 <0> -1.1059 27 O9 -5.0586 -7.4775 7.3089 O.3 1 <0> -1.1164 28 O10 -3.2248 -5.7574 7.8713 O.3 1 <0> -1.0987 29 P3 -3.0347 -5.3366 9.4137 P.3 1 <0> 2.2764 30 O11 -3.9338 -6.2231 10.3040 O.2 1 <0> -1.1172 31 O12 -1.4947 -5.5365 9.8385 O.3 1 <0> -0.9090 32 O13 -3.4309 -3.8544 9.5957 O.3 1 <0> -1.1168 33 O14 -4.8147 -4.3825 -0.9248 O.3 1 <0> -0.5404 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0761 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0652 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0703 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1800 38 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0927 39 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1010 40 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0649 41 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0634 42 H13 -5.1053 -4.1579 -1.8193 H 1 <0> 0.3741 43 H14 -1.3065 -5.3017 10.7575 H 1 <0> 0.3995 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 31 43 1 44 33 42 1 @MOLECULE ZINC13545758 28 28 0 0 0 SMALL USER_CHARGES 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one @ATOM 1 C1 -6.2960 1.7901 0.1673 C.3 1 <0> -0.1423 2 C2 -4.9692 1.0404 0.0313 C.3 1 <0> -0.0943 3 C3 -4.9606 0.2528 -1.2804 C.3 1 <0> -0.1486 4 C4 -3.8142 2.0439 0.0312 C.3 1 <0> -0.1283 5 C5 -2.5032 1.3008 0.0210 C.2 1 <0> 0.4140 6 O1 -2.4936 0.0870 0.0144 O.2 1 <0> -0.5061 7 C6 -1.2434 2.0415 0.0190 C.ar 1 <0> -0.3841 8 C7 -0.0163 1.3519 0.0095 C.ar 1 <0> 0.2773 9 C8 1.1696 2.0614 0.0020 C.ar 1 <0> -0.3865 10 C9 1.1533 3.4507 0.0091 C.ar 1 <0> 0.2416 11 C10 -0.0527 4.1404 0.0243 C.ar 1 <0> -0.3936 12 C11 -1.2493 3.4490 0.0325 C.ar 1 <0> 0.3529 13 O2 -2.4252 4.1243 0.0473 O.3 1 <0> -0.6920 14 O3 2.3228 4.1384 0.0016 O.3 1 <0> -0.5214 15 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.4798 16 H1 -6.3022 2.3563 1.1103 H 1 <0> 0.0508 17 H2 -7.1264 1.0687 0.1673 H 1 <0> 0.0447 18 H3 -6.4132 2.4842 -0.6780 H 1 <0> 0.0516 19 H4 -4.8519 0.3463 0.8765 H 1 <0> 0.0641 20 H5 -4.0067 -0.2862 -1.3782 H 1 <0> 0.0726 21 H6 -5.0779 0.9469 -2.1256 H 1 <0> 0.0431 22 H7 -5.7910 -0.4686 -1.2804 H 1 <0> 0.0396 23 H8 -3.8818 2.6806 -0.8632 H 1 <0> 0.0932 24 H9 -3.8732 2.6710 0.9330 H 1 <0> 0.0930 25 H10 2.1121 1.5343 -0.0091 H 1 <0> 0.1079 26 H11 -0.0551 5.2204 0.0301 H 1 <0> 0.1042 27 H12 2.3141 5.2384 0.0072 H 1 <0> 0.4202 28 H13 0.9621 -0.5411 -0.0054 H 1 <0> 0.4062 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 1 12 4 23 1 13 4 24 1 14 5 6 2 15 5 7 1 16 7 12 ar 17 7 8 ar 18 8 9 ar 19 8 15 1 20 9 10 ar 21 9 25 1 22 10 11 ar 23 10 14 1 24 11 12 ar 25 11 26 1 26 12 13 1 27 14 27 1 28 15 28 1 @MOLECULE ZINC19796168 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1485 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1148 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0265 4 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.0755 5 C5 -1.4070 -2.8569 -1.1475 C.ar 1 <0> 0.0668 6 C6 -1.3869 -4.1920 -0.7014 C.ar 1 <0> -0.0515 7 C7 -1.3777 -5.2165 -1.6565 C.ar 1 <0> 0.4648 8 O1 -1.3588 -6.5164 -1.2751 O.3 1 <0> -0.6909 9 N1 -1.3884 -4.8893 -2.9402 N.ar 1 <0> -0.5725 10 C8 -1.4074 -3.6162 -3.3266 C.ar 1 <0> 0.3612 11 N2 -1.4163 -2.6161 -2.4630 N.ar 1 <0> -0.5554 12 C9 -1.4186 -3.3091 -4.7764 C.ar 1 <0> -0.0636 13 C10 -1.4328 -1.9850 -5.2116 C.ar 1 <0> 0.0543 14 C11 -1.4432 -1.7045 -6.5622 C.ar 1 <0> -0.7317 15 C12 -1.4396 -2.7334 -7.4883 C.ar 1 <0> 0.0205 16 C13 -1.4256 -4.0494 -7.0685 C.ar 1 <0> -0.2451 17 C14 -1.4092 -4.3463 -5.7145 C.ar 1 <0> 0.2216 18 O2 -1.3897 -5.6394 -5.3005 O.3 1 <0> -0.2427 19 C15 -1.3811 -6.6454 -6.3153 C.3 1 <0> 0.0442 20 C16 -1.3591 -8.0288 -5.6620 C.3 1 <0> -0.1464 21 S1 -1.4617 -0.0302 -7.1108 S.o2 1 <0> 2.6962 22 O3 -2.0201 -0.0370 -8.4174 O.2 1 <0> -0.9629 23 O4 -2.0135 0.7385 -6.0505 O.2 1 <0> -0.9522 24 N3 0.1150 0.4496 -7.2724 N.pl3 1 <0> -1.0004 25 C17 0.8390 1.0557 -6.1447 C.3 1 <0> 0.1268 26 C18 2.1670 0.3130 -5.9632 C.3 1 <0> 0.0372 27 N4 2.8976 0.3041 -7.2376 N.3 1 <0> -0.5398 28 C19 2.1569 -0.4314 -8.2713 C.3 1 <0> 0.0376 29 C20 0.8304 0.2753 -8.5456 C.3 1 <0> 0.1276 30 C21 4.2487 -0.2463 -7.0660 C.3 1 <0> 0.0248 31 N5 -1.3812 -4.1504 0.6672 N.pl3 1 <0> -0.3678 32 N6 -1.3920 -2.8055 1.0596 N.2 1 <0> -0.2631 33 C22 -1.3618 -5.3088 1.5638 C.3 1 <0> 0.1224 34 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0507 35 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0575 36 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0512 37 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0656 38 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0578 39 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0708 40 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0861 41 H8 -1.4360 -1.1795 -4.4922 H 1 <0> 0.1566 42 H9 -1.4482 -2.5062 -8.5441 H 1 <0> 0.1359 43 H10 -1.4233 -4.8477 -7.7959 H 1 <0> 0.1361 44 H11 -2.2755 -6.5484 -6.9307 H 1 <0> 0.0581 45 H12 -0.4957 -6.5243 -6.9395 H 1 <0> 0.0570 46 H13 -1.3526 -8.7961 -6.4360 H 1 <0> 0.0694 47 H14 -0.4647 -8.1258 -5.0466 H 1 <0> 0.0690 48 H15 -2.2445 -8.1499 -5.0378 H 1 <0> 0.0696 49 H16 1.0335 2.1070 -6.3571 H 1 <0> 0.0814 50 H17 0.2427 0.9670 -5.2366 H 1 <0> 0.0979 51 H18 2.7652 0.8176 -5.2045 H 1 <0> 0.0879 52 H19 1.9704 -0.7122 -5.6495 H 1 <0> 0.0449 53 H20 2.7478 -0.4666 -9.1865 H 1 <0> 0.0858 54 H21 1.9605 -1.4462 -7.9254 H 1 <0> 0.0417 55 H22 0.2284 -0.3292 -9.2240 H 1 <0> 0.0922 56 H23 1.0240 1.2501 -8.9932 H 1 <0> 0.0807 57 H24 4.1801 -1.2690 -6.6954 H 1 <0> 0.0264 58 H25 4.7675 -0.2413 -8.0246 H 1 <0> 0.0675 59 H26 4.8011 0.3631 -6.3508 H 1 <0> 0.0692 60 H27 -0.3294 -5.5825 1.7815 H 1 <0> 0.0592 61 H28 -1.8748 -5.0582 2.4923 H 1 <0> 0.0722 62 H29 -1.8667 -6.1476 1.0847 H 1 <0> 0.0961 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 32 2 12 4 5 1 13 5 11 ar 14 5 6 ar 15 6 7 ar 16 6 31 1 17 7 8 1 18 7 9 ar 19 9 10 ar 20 10 11 ar 21 10 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 41 1 26 14 15 ar 27 14 21 1 28 15 16 ar 29 15 42 1 30 16 17 ar 31 16 43 1 32 17 18 1 33 18 19 1 34 19 20 1 35 19 44 1 36 19 45 1 37 20 46 1 38 20 47 1 39 20 48 1 40 21 22 2 41 21 23 2 42 21 24 1 43 24 29 1 44 24 25 1 45 25 26 1 46 25 49 1 47 25 50 1 48 26 27 1 49 26 51 1 50 26 52 1 51 27 28 1 52 27 30 1 53 28 29 1 54 28 53 1 55 28 54 1 56 29 55 1 57 29 56 1 58 30 57 1 59 30 58 1 60 30 59 1 61 31 32 1 62 31 33 1 63 33 60 1 64 33 61 1 65 33 62 1 @MOLECULE ZINC00895176 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0819 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1657 3 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0624 4 C4 -1.4086 -2.0397 -0.1212 C.2 1 <0> 0.4811 5 O1 -1.9195 -2.6614 0.7948 O.co2 1 <0> -0.6931 6 O2 -0.8812 -2.6372 -1.0439 O.co2 1 <0> -0.7088 7 O3 -2.1976 -0.0731 1.0006 O.3 1 <0> -0.5777 8 C5 0.6216 -0.5051 1.2812 C.2 1 <0> 0.5166 9 O4 0.1164 -0.2233 2.3544 O.co2 1 <0> -0.7105 10 O5 1.6280 -1.1923 1.2428 O.co2 1 <0> -0.6849 11 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4588 12 O6 2.3240 1.2748 -0.0133 O.2 1 <0> -0.4823 13 O7 1.6225 3.3703 0.0047 O.3 1 <0> -0.5251 14 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 15 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1070 16 H3 0.5883 -0.3548 -0.8473 H 1 <0> 0.0742 17 H4 -1.8771 -0.1705 -1.0381 H 1 <0> 0.0704 18 H5 -1.8560 -0.3585 1.8590 H 1 <0> 0.3885 19 H6 2.5597 3.6083 -0.0030 H 1 <0> 0.3879 @BOND 1 1 2 1 2 1 11 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 8 1 7 2 16 1 8 3 4 1 9 3 7 1 10 3 17 1 11 4 5 2 12 4 6 1 13 7 18 1 14 8 9 2 15 8 10 1 16 11 12 2 17 11 13 1 18 13 19 1 @MOLECULE ZINC19796168 64 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1524 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1163 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0382 4 C4 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.1125 5 C5 -1.4070 -2.8548 -1.1446 C.2 1 <0> 0.0358 6 C6 -1.3861 -4.1841 -0.7032 C.2 1 <0> -0.0303 7 C7 -1.3769 -5.2214 -1.6643 C.2 1 <0> 0.5721 8 O1 -1.3591 -6.3907 -1.3206 O.2 1 <0> -0.5177 9 N1 -1.3887 -4.8848 -2.9731 N.am 1 <0> -0.6346 10 H1 -1.3827 -5.5793 -3.6502 H 1 <0> 0.4185 11 C8 -1.4095 -3.5686 -3.3476 C.2 1 <0> 0.3827 12 N2 -1.4171 -2.5966 -2.4679 N.2 1 <0> -0.4195 13 C9 -1.4219 -3.2333 -4.7854 C.ar 1 <0> -0.1025 14 C10 -1.4183 -4.2493 -5.7432 C.ar 1 <0> 0.0333 15 C11 -1.4299 -3.9298 -7.0842 C.ar 1 <0> -0.7276 16 C12 -1.4448 -2.6046 -7.4863 C.ar 1 <0> 0.0370 17 C13 -1.4485 -1.5903 -6.5488 C.ar 1 <0> -0.2285 18 C14 -1.4433 -1.8942 -5.1961 C.ar 1 <0> 0.2470 19 O2 -1.4527 -0.8984 -4.2738 O.3 1 <0> -0.2539 20 C15 -1.4745 0.4426 -4.7671 C.3 1 <0> 0.0414 21 C16 -1.4823 1.4191 -3.5893 C.3 1 <0> -0.1545 22 S1 -1.4253 -5.2129 -8.2917 S.o2 1 <0> 2.6914 23 O3 -0.8874 -4.6500 -9.4805 O.2 1 <0> -0.9316 24 O4 -0.8594 -6.3568 -7.6667 O.2 1 <0> -0.9334 25 N3 -3.0059 -5.5847 -8.6172 N.pl3 1 <0> -1.0127 26 C17 -3.7155 -6.6148 -7.8430 C.3 1 <0> 0.0947 27 C18 -5.0462 -6.0287 -7.3599 C.3 1 <0> -0.0248 28 N4 -5.7976 -5.5098 -8.5098 N.4 1 <0> -0.3832 29 C19 -5.0699 -4.3889 -9.1182 C.3 1 <0> -0.0235 30 C20 -3.7420 -4.8899 -9.6846 C.3 1 <0> 0.0949 31 C21 -7.1182 -5.0483 -8.0616 C.3 1 <0> -0.0476 32 N5 -1.3799 -4.1501 0.6637 N.pl3 1 <0> -0.3251 33 N6 -1.3920 -2.8068 1.0614 N.2 1 <0> -0.2289 34 C22 -1.3598 -5.3128 1.5547 C.3 1 <0> 0.0963 35 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0582 36 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0570 37 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 38 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0655 39 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0644 40 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0854 41 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0931 42 H9 -1.4060 -5.2840 -5.4339 H 1 <0> 0.1444 43 H10 -1.4531 -2.3629 -8.5389 H 1 <0> 0.1495 44 H11 -1.4598 -0.5592 -6.8698 H 1 <0> 0.1518 45 H12 -0.5902 0.6189 -5.3794 H 1 <0> 0.0706 46 H13 -2.3699 0.5934 -5.3701 H 1 <0> 0.0677 47 H14 -1.4990 2.4420 -3.9655 H 1 <0> 0.0830 48 H15 -2.3667 1.2428 -2.9770 H 1 <0> 0.0703 49 H16 -0.5869 1.2683 -2.9863 H 1 <0> 0.0743 50 H17 -3.9053 -7.4822 -8.4752 H 1 <0> 0.1071 51 H18 -3.1115 -6.9087 -6.9845 H 1 <0> 0.1349 52 H19 -5.6284 -6.8070 -6.8666 H 1 <0> 0.1469 53 H20 -4.8527 -5.2186 -6.6568 H 1 <0> 0.1345 54 H21 -5.6695 -3.9589 -9.9204 H 1 <0> 0.1472 55 H22 -4.8756 -3.6285 -8.3618 H 1 <0> 0.1345 56 H23 -3.1556 -4.0439 -10.0432 H 1 <0> 0.1362 57 H24 -3.9345 -5.5801 -10.5059 H 1 <0> 0.1058 58 H25 -6.9949 -4.2582 -7.3209 H 1 <0> 0.1220 59 H26 -7.6771 -4.6629 -8.9144 H 1 <0> 0.1268 60 H27 -7.6626 -5.8814 -7.6170 H 1 <0> 0.1264 61 H28 -0.3273 -5.5873 1.7707 H 1 <0> 0.0857 62 H29 -1.8725 -5.0668 2.4846 H 1 <0> 0.0997 63 H30 -1.8648 -6.1494 1.0718 H 1 <0> 0.1010 64 H31 -5.9143 -6.2436 -9.1925 H 1 <0> 0.4277 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 33 2 12 4 5 1 13 5 12 1 14 5 6 2 15 6 7 1 16 6 32 1 17 7 8 2 18 7 9 am 19 9 10 1 20 9 11 1 21 11 12 2 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 42 1 27 15 16 ar 28 15 22 1 29 16 17 ar 30 16 43 1 31 17 18 ar 32 17 44 1 33 18 19 1 34 19 20 1 35 20 21 1 36 20 45 1 37 20 46 1 38 21 47 1 39 21 48 1 40 21 49 1 41 22 23 2 42 22 24 2 43 22 25 1 44 25 30 1 45 25 26 1 46 26 27 1 47 26 50 1 48 26 51 1 49 27 28 1 50 27 52 1 51 27 53 1 52 28 29 1 53 28 31 1 54 28 64 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 33 1 64 32 34 1 65 34 61 1 66 34 62 1 67 34 63 1 @MOLECULE ZINC19796107 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3086 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1946 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5249 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6900 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5008 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6590 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4302 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5547 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5307 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3025 11 H2 3.4240 3.1927 -0.1150 H 1 <0> 0.1267 12 C6 4.4045 1.8215 1.2653 C.3 1 <0> 0.0359 13 H3 4.1051 0.8618 1.6866 H 1 <0> 0.0886 14 C7 5.8735 1.7689 0.7891 C.3 1 <0> 0.0509 15 H4 6.3002 0.7833 0.9749 H 1 <0> 0.0936 16 C8 5.7861 2.0436 -0.7286 C.3 1 <0> 0.0892 17 H5 5.9431 3.1028 -0.9322 H 1 <0> 0.1009 18 O3 4.4440 1.6560 -1.0992 O.3 1 <0> -0.3258 19 C9 6.8150 1.1990 -1.4828 C.3 1 <0> 0.1423 20 O4 6.7980 1.5519 -2.8675 O.3 1 <0> -0.7633 21 P1 7.7564 0.8600 -3.9605 P.3 1 <0> 2.2884 22 O5 9.2288 0.9915 -3.5113 O.2 1 <0> -1.0996 23 O6 7.3902 -0.6351 -4.0938 O.3 1 <0> -1.1092 24 O7 7.5621 1.5890 -5.3828 O.3 1 <0> -1.0978 25 P2 8.3996 1.5996 -6.7578 P.3 1 <0> 2.3534 26 O8 9.9110 1.6401 -6.4399 O.2 1 <0> -1.1050 27 O9 8.0775 0.3234 -7.5669 O.3 1 <0> -1.1154 28 O10 7.9977 2.8979 -7.6210 O.3 1 <0> -1.0986 29 P3 8.6523 3.6451 -8.8879 P.3 1 <0> 2.2760 30 O11 9.0711 2.5977 -9.9437 O.2 1 <0> -1.1170 31 O12 7.5754 4.6544 -9.5311 O.3 1 <0> -0.9090 32 O13 9.8952 4.4410 -8.4309 O.3 1 <0> -1.1166 33 O14 6.6472 2.7789 1.4397 O.3 1 <0> -0.5336 34 O15 4.2230 2.8660 2.2235 O.3 1 <0> -0.5452 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1712 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1800 37 H8 7.8078 1.3841 -1.0728 H 1 <0> 0.0765 38 H9 6.5681 0.1429 -1.3740 H 1 <0> 0.0627 39 H10 6.6849 2.6869 2.4016 H 1 <0> 0.3714 40 H11 4.7042 2.7287 3.0509 H 1 <0> 0.3806 41 H12 7.9022 5.1400 -10.3008 H 1 <0> 0.3997 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 31 41 1 41 33 39 1 42 34 40 1 @MOLECULE ZINC13434879 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3476 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5991 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5047 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1007 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2962 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5538 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4630 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2918 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4720 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2975 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1109 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1929 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0835 14 H2 -1.2507 -5.1255 1.1924 H 1 <0> 0.0828 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0829 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0986 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3444 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1470 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7685 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2903 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.0999 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1128 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0985 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.3540 25 O6 6.0566 -9.1183 -2.4157 O.2 1 <0> -1.1052 26 O7 4.4270 -10.7586 -3.4252 O.3 1 <0> -1.1162 27 O8 5.0687 -8.6425 -4.7471 O.3 1 <0> -1.0987 28 P3 6.2880 -8.7490 -5.7932 P.3 1 <0> 2.2759 29 O9 6.7385 -10.2221 -5.9108 O.2 1 <0> -1.1170 30 O10 5.8060 -8.2184 -7.2348 O.3 1 <0> -0.9091 31 O11 7.4699 -7.8871 -5.2960 O.3 1 <0> -1.1164 32 O12 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5369 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8216 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1995 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2340 36 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0975 37 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0929 38 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0651 39 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0735 40 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3754 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4055 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4200 43 H13 6.4913 -8.2537 -7.9161 H 1 <0> 0.3996 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC13434881 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3512 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5980 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5038 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1038 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3015 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5497 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4639 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2810 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4755 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3016 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1193 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1897 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0810 14 H2 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0905 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0877 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1098 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3493 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1343 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7669 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2901 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1006 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1130 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0983 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3540 25 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1055 26 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1160 27 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.0986 28 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2759 29 O9 4.1205 -9.9161 7.8390 O.2 1 <0> -1.1170 30 O10 5.9208 -8.2308 7.0933 O.3 1 <0> -0.9089 31 O11 3.6891 -7.4454 8.1131 O.3 1 <0> -1.1165 32 O12 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5382 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8231 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2014 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2267 36 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0984 37 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0921 38 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0670 39 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0657 40 H10 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3767 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4056 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4178 43 H13 6.3893 -8.2428 7.9391 H 1 <0> 0.3996 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC13434883 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3478 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5991 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5046 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1011 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2969 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5529 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4639 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2894 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4717 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2995 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1122 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1889 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0786 14 H2 0.2092 -5.5955 2.1186 H 1 <0> 0.0924 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0862 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1009 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3448 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1375 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7614 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2884 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.0984 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1108 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0976 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.3540 25 O6 6.0566 -9.1183 -2.4157 O.2 1 <0> -1.1050 26 O7 4.4270 -10.7586 -3.4252 O.3 1 <0> -1.1158 27 O8 5.0687 -8.6425 -4.7471 O.3 1 <0> -1.0986 28 P3 6.2880 -8.7490 -5.7932 P.3 1 <0> 2.2761 29 O9 6.7385 -10.2221 -5.9108 O.2 1 <0> -1.1170 30 O10 5.8060 -8.2184 -7.2348 O.3 1 <0> -0.9090 31 O11 7.4699 -7.8871 -5.2960 O.3 1 <0> -1.1164 32 O12 -1.5871 -5.1600 1.1692 O.3 1 <0> -0.5519 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8217 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1996 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2340 36 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0952 37 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0960 38 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0631 39 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0710 40 H10 -2.0743 -4.8478 1.9440 H 1 <0> 0.3780 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4055 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4198 43 H13 6.4913 -8.2537 -7.9161 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC13434884 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3516 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5978 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5042 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1033 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3014 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5506 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4635 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2830 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4749 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2983 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1194 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1910 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0812 14 H2 -1.2187 -5.1017 -0.9498 H 1 <0> 0.0919 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0868 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1099 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3447 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1270 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7610 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2886 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.0999 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1110 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0976 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3541 25 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1054 26 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1156 27 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.0985 28 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2761 29 O9 4.1205 -9.9161 7.8390 O.2 1 <0> -1.1170 30 O10 5.9208 -8.2308 7.0933 O.3 1 <0> -0.9089 31 O11 3.6891 -7.4454 8.1131 O.3 1 <0> -1.1166 32 O12 -0.0085 -5.6939 -2.5369 O.3 1 <0> -0.5440 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8228 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2015 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2270 36 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0977 37 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0937 38 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0592 39 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0693 40 H10 -0.5612 -5.3719 -3.2621 H 1 <0> 0.3789 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4057 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4180 43 H13 6.3893 -8.2428 7.9391 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 36 1 20 12 37 1 21 13 14 1 22 13 15 1 23 13 32 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC19796168 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1188 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0455 4 C4 0.7386 -2.0043 -1.2651 C.2 1 <0> 0.0795 5 C5 1.7371 -2.8090 -0.7054 C.2 1 <0> 0.0226 6 C6 1.3740 -4.1350 -0.9304 C.2 1 <0> -0.0270 7 C7 2.2608 -5.1909 -0.4384 C.2 1 <0> 0.5560 8 O1 1.9844 -6.3672 -0.6123 O.2 1 <0> -0.4907 9 N1 3.3842 -4.8398 0.2075 N.2 1 <0> -0.5489 10 C8 3.6977 -3.5767 0.4033 C.2 1 <0> 0.4949 11 N2 2.9154 -2.5523 -0.0295 N.pl3 1 <0> -0.5912 12 C9 4.9471 -3.2598 1.1207 C.ar 1 <0> -0.1387 13 C10 5.3072 -1.9297 1.3507 C.ar 1 <0> 0.0502 14 C11 6.4754 -1.6404 2.0219 C.ar 1 <0> -0.7241 15 C12 7.2958 -2.6630 2.4697 C.ar 1 <0> 0.0516 16 C13 6.9520 -3.9820 2.2486 C.ar 1 <0> -0.2347 17 C14 5.7769 -4.2915 1.5805 C.ar 1 <0> 0.2542 18 O2 5.4349 -5.5872 1.3679 O.3 1 <0> -0.2513 19 C15 6.3296 -6.5843 1.8652 C.3 1 <0> 0.0415 20 C16 5.7806 -7.9733 1.5332 C.3 1 <0> -0.1498 21 S1 6.9282 0.0377 2.3112 S.o2 1 <0> 2.6935 22 O3 8.3389 0.0542 2.4813 O.2 1 <0> -0.9470 23 O4 6.2716 0.8126 1.3174 O.2 1 <0> -0.9501 24 N3 6.2708 0.4783 3.7659 N.pl3 1 <0> -0.9978 25 C17 4.9211 1.0580 3.8397 C.3 1 <0> 0.1243 26 C18 4.1139 0.2804 4.8848 C.3 1 <0> 0.0380 27 N4 4.8523 0.2619 6.1546 N.3 1 <0> -0.5392 28 C19 6.1314 -0.4472 6.0169 C.3 1 <0> 0.0382 29 C20 7.0189 0.2948 5.0189 C.3 1 <0> 0.1242 30 C21 4.0386 -0.3238 7.2283 C.3 1 <0> 0.0243 31 N5 0.1890 -4.1166 -1.6070 N.pl3 1 <0> -0.3265 32 N6 -0.1769 -2.7759 -1.7917 N.2 1 <0> -0.2363 33 C22 -0.5677 -5.2881 -2.0556 C.3 1 <0> 0.1018 34 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0587 35 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0584 36 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0590 37 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0617 38 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0685 39 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0924 40 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0851 41 H8 4.6710 -1.1293 1.0027 H 1 <0> 0.1448 42 H9 8.2097 -2.4272 2.9946 H 1 <0> 0.1511 43 H10 7.5970 -4.7736 2.6002 H 1 <0> 0.1511 44 H11 7.3075 -6.4595 1.4002 H 1 <0> 0.0690 45 H12 6.4252 -6.4802 2.9460 H 1 <0> 0.0679 46 H13 6.4630 -8.7339 1.9125 H 1 <0> 0.0796 47 H14 4.8027 -8.0982 1.9981 H 1 <0> 0.0699 48 H15 5.6850 -8.0774 0.4524 H 1 <0> 0.0705 49 H16 4.9880 2.1054 4.1338 H 1 <0> 0.0882 50 H17 4.4346 0.9780 2.8676 H 1 <0> 0.0929 51 H18 3.1485 0.7644 5.0325 H 1 <0> 0.0901 52 H19 3.9598 -0.7416 4.5387 H 1 <0> 0.0392 53 H20 6.6291 -0.4910 6.9857 H 1 <0> 0.0908 54 H21 5.9492 -1.4591 5.6551 H 1 <0> 0.0394 55 H22 7.9186 -0.2894 4.8260 H 1 <0> 0.0949 56 H23 7.2913 1.2675 5.4285 H 1 <0> 0.0873 57 H24 3.7712 -1.3470 6.9645 H 1 <0> 0.0259 58 H25 4.6091 -0.3253 8.1570 H 1 <0> 0.0715 59 H26 3.1316 0.2663 7.3599 H 1 <0> 0.0715 60 H27 -1.2651 -5.5910 -1.2745 H 1 <0> 0.0826 61 H28 -1.1218 -5.0381 -2.9604 H 1 <0> 0.0959 62 H29 0.1207 -6.1067 -2.2656 H 1 <0> 0.1018 63 H30 3.1857 -1.6357 0.1370 H 1 <0> 0.4171 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 39 1 10 3 40 1 11 4 32 2 12 4 5 1 13 5 11 1 14 5 6 2 15 6 7 1 16 6 31 1 17 7 8 2 18 7 9 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 63 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 41 1 27 14 15 ar 28 14 21 1 29 15 16 ar 30 15 42 1 31 16 17 ar 32 16 43 1 33 17 18 1 34 18 19 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 46 1 39 20 47 1 40 20 48 1 41 21 22 2 42 21 23 2 43 21 24 1 44 24 29 1 45 24 25 1 46 25 26 1 47 25 49 1 48 25 50 1 49 26 27 1 50 26 51 1 51 26 52 1 52 27 28 1 53 27 30 1 54 28 29 1 55 28 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 30 59 1 62 31 32 1 63 31 33 1 64 33 60 1 65 33 61 1 66 33 62 1 @MOLECULE ZINC19735138 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0441 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0486 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5674 4 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.1512 5 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4963 6 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4125 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.1242 8 C5 1.7687 3.7148 1.4201 C.2 1 <0> 0.4944 9 O1 1.4588 2.9803 2.3425 O.co2 1 <0> -0.6839 10 O2 2.1187 4.8610 1.6445 O.co2 1 <0> -0.7006 11 H2 -0.8984 1.9597 0.0252 H 1 <0> 0.1604 12 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.1985 13 H4 2.7127 3.2696 -0.4414 H 1 <0> 0.0657 14 H5 1.0229 3.8122 -0.5771 H 1 <0> 0.0853 @BOND 1 1 5 1 2 1 2 2 3 1 11 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 12 1 10 7 8 1 11 7 13 1 12 7 14 1 13 8 9 2 14 8 10 1 @MOLECULE ZINC13298313 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.1258 2 C2 1.1221 1.9168 0.0016 C.ar 1 <0> -0.3703 3 C3 0.6506 3.2450 0.0127 C.ar 1 <0> 0.3560 4 N1 -0.7107 3.1736 0.0251 N.pl3 1 <0> -0.5016 5 H1 -1.3194 3.9289 0.0346 H 1 <0> 0.4302 6 N2 -1.0795 1.8225 0.0165 N.2 1 <0> -0.3076 7 N3 1.5352 4.2400 0.0089 N.ar 1 <0> -0.6359 8 C4 2.8259 3.9891 -0.0051 C.ar 1 <0> 0.3690 9 N4 3.3127 2.7605 -0.0163 N.ar 1 <0> -0.6420 10 C5 2.5115 1.7032 -0.0128 C.ar 1 <0> 0.4964 11 O1 3.0197 0.4485 -0.0233 O.3 1 <0> -0.6778 12 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1821 13 H3 3.5156 4.8201 -0.0078 H 1 <0> 0.1757 @BOND 1 1 12 1 2 1 2 1 3 1 6 2 4 2 10 ar 5 2 3 ar 6 3 7 ar 7 3 4 1 8 4 5 1 9 4 6 1 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 10 11 1 @MOLECULE ZINC01532839 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0612 1.5261 0.0180 C.3 1 <0> -0.1129 2 C2 0.1731 0.0235 -0.0084 C.2 1 <0> 0.0398 3 C3 0.2013 -0.6658 -1.1777 C.2 1 <0> -0.1258 4 S1 0.3393 -2.3392 -0.5700 S.3 1 <0> 0.4199 5 C4 0.3461 -1.9874 1.0759 C.2 1 <0> -0.0145 6 N1 0.2536 -0.6812 1.1026 N.pl3 1 <0> -0.3580 7 C5 0.2335 0.0104 2.3939 C.3 1 <0> 0.1213 8 C6 0.4731 -0.9844 3.5003 C.ar 1 <0> -0.3460 9 C7 -0.5850 -1.5588 4.1772 C.ar 1 <0> 0.2225 10 N2 -0.3371 -2.4299 5.1450 N.ar 1 <0> -0.5533 11 C8 0.8993 -2.7529 5.4674 C.ar 1 <0> 0.3956 12 N3 1.9381 -2.2294 4.8489 N.ar 1 <0> -0.5709 13 C9 1.7701 -1.3528 3.8629 C.ar 1 <0> 0.4719 14 N4 2.8646 -0.8091 3.2104 N.pl3 1 <0> -0.8265 15 C10 1.1312 -3.7483 6.5749 C.3 1 <0> -0.0974 16 C11 0.1347 -0.1592 -2.5954 C.3 1 <0> -0.0552 17 C12 1.5503 0.1203 -3.1042 C.3 1 <0> 0.1394 18 O1 1.4871 0.6007 -4.4485 O.3 1 <0> -0.7535 19 P1 2.7945 0.9967 -5.3006 P.3 1 <0> 2.2078 20 O2 3.7734 -0.1984 -5.3270 O.2 1 <0> -1.1022 21 O3 2.3616 1.3691 -6.8059 O.3 1 <0> -0.8964 22 O4 3.4857 2.2143 -4.6473 O.3 1 <0> -1.0997 23 H1 1.0569 1.9633 0.0927 H 1 <0> 0.1090 24 H2 -0.4192 1.8708 -0.8977 H 1 <0> 0.1151 25 H3 -0.5349 1.8310 0.8780 H 1 <0> 0.0917 26 H4 0.4143 -2.6723 1.9082 H 1 <0> 0.2471 27 H5 1.0158 0.7692 2.4119 H 1 <0> 0.1253 28 H6 -0.7370 0.4856 2.5365 H 1 <0> 0.1366 29 H7 -1.6021 -1.3009 3.9213 H 1 <0> 0.1739 30 H8 2.7333 -0.1671 2.4953 H 1 <0> 0.4101 31 H9 3.7623 -1.0706 3.4686 H 1 <0> 0.4211 32 H10 1.1654 -4.7547 6.1576 H 1 <0> 0.0973 33 H11 2.0772 -3.5277 7.0694 H 1 <0> 0.0933 34 H12 0.3188 -3.6825 7.2986 H 1 <0> 0.0959 35 H13 -0.3369 -0.9111 -3.2281 H 1 <0> 0.1137 36 H14 -0.4504 0.7600 -2.6257 H 1 <0> 0.1215 37 H15 2.0219 0.8722 -2.4715 H 1 <0> 0.0613 38 H16 2.1354 -0.7988 -3.0739 H 1 <0> 0.0614 39 H17 3.1007 1.6183 -7.3775 H 1 <0> 0.4201 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 5 6 2 11 5 26 1 12 6 7 1 13 7 8 1 14 7 27 1 15 7 28 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 29 1 20 10 11 ar 21 11 12 ar 22 11 15 1 23 12 13 ar 24 13 14 1 25 14 30 1 26 14 31 1 27 15 32 1 28 15 33 1 29 15 34 1 30 16 17 1 31 16 35 1 32 16 36 1 33 17 18 1 34 17 37 1 35 17 38 1 36 18 19 1 37 19 20 2 38 19 21 1 39 19 22 1 40 21 39 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1082 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0790 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1105 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0518 5 H2 -2.0289 -0.1745 -0.6956 H 1 <0> 0.1137 6 C4 -1.4059 -2.0641 0.1301 C.3 1 <0> 0.0550 7 H3 -1.0587 -2.4174 -0.8408 H 1 <0> 0.1289 8 C5 -2.8170 -2.5947 0.3913 C.3 1 <0> 0.0116 9 H4 -3.4704 -2.3106 -0.4336 H 1 <0> 0.1384 10 C6 -2.7757 -4.0968 0.5051 C.2 1 <0> 0.3234 11 O1 -3.1375 -4.6354 1.5236 O.2 1 <0> -0.4481 12 O2 -3.3174 -2.0383 1.6087 O.3 1 <0> -0.5200 13 O3 -0.5237 -2.5341 1.1513 O.3 1 <0> -0.5459 14 O4 -1.9907 -0.0723 1.3675 O.3 1 <0> -0.5271 15 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5445 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7530 17 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2115 18 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.1090 19 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8970 20 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1078 21 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 22 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0702 23 H7 -2.4226 -4.6917 -0.3243 H 1 <0> 0.1012 24 H8 -2.7840 -2.2510 2.3867 H 1 <0> 0.3709 25 H9 -0.7721 -2.2570 2.0438 H 1 <0> 0.3702 26 H10 -1.5049 -0.3554 2.1543 H 1 <0> 0.3684 27 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3715 28 H12 3.5588 4.7031 0.1323 H 1 <0> 0.4146 @BOND 1 1 2 1 2 1 16 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 23 1 19 12 24 1 20 13 25 1 21 14 26 1 22 15 27 1 23 16 17 1 24 17 18 2 25 17 19 1 26 17 20 1 27 19 28 1 @MOLECULE ZINC01555311 16 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1156 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1455 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0497 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.6654 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0841 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1479 7 P1 3.9791 -0.8570 -0.0411 P.3 1 <0> 2.3002 8 O1 4.7429 -0.5777 1.2725 O.2 1 <0> -1.0979 9 O2 3.7078 -2.4380 -0.1785 O.3 1 <0> -0.9059 10 O3 4.8239 -0.3732 -1.2408 O.3 1 <0> -1.0981 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1149 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1180 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1257 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1228 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1149 16 H6 4.5119 -2.9749 -0.1963 H 1 <0> 0.4137 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 2 14 7 9 1 15 7 10 1 16 9 16 1 @MOLECULE ZINC12502220 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3817 0.0096 C.ar 1 <0> -0.0976 2 C2 1.1855 2.0918 0.0020 C.ar 1 <0> 0.1497 3 C3 2.3956 1.4211 -0.0135 C.ar 1 <0> -0.1525 4 C4 2.4290 0.0287 -0.0219 C.ar 1 <0> 0.1840 5 C5 1.2330 -0.6909 -0.0144 C.ar 1 <0> -0.1654 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0878 7 C7 -1.2534 -0.7864 0.0119 C.2 1 <0> 0.4374 8 O1 -2.3173 -0.2471 -0.2168 O.2 1 <0> -0.3899 9 C8 -1.1939 -2.2392 0.3048 C.2 1 <0> 0.1196 10 C9 -0.0099 -2.8881 0.2867 C.2 1 <0> -0.2878 11 C10 1.2310 -2.1656 -0.0230 C.2 1 <0> 0.4301 12 O2 2.2490 -2.7789 -0.2845 O.2 1 <0> -0.4158 13 O3 -2.3304 -2.9168 0.5917 O.3 1 <0> -0.4461 14 O4 3.6170 -0.6243 -0.0378 O.3 1 <0> -0.4715 15 O5 1.1670 3.4489 0.0093 O.3 1 <0> -0.4874 16 H1 -0.9582 1.9106 0.0260 H 1 <0> 0.1546 17 H2 3.3194 1.9804 -0.0194 H 1 <0> 0.1530 18 H3 0.0251 -3.9459 0.5019 H 1 <0> 0.1576 19 H4 3.9706 -0.8188 0.8410 H 1 <0> 0.4013 20 H5 -2.1934 -3.8575 0.7687 H 1 <0> 0.4119 21 H6 1.1700 3.8375 0.8948 H 1 <0> 0.4026 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 10 18 1 19 11 12 2 20 13 20 1 21 14 19 1 22 15 21 1 @MOLECULE ZINC13508877 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0866 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0738 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1049 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0790 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1933 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1048 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0857 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0411 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0811 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0470 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5639 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5564 13 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.5423 14 O4 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7290 15 P1 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2010 16 O5 -0.1706 -0.4262 5.2823 O.2 1 <0> -1.1086 17 O6 -1.8310 1.3959 6.0308 O.3 1 <0> -0.8964 18 O7 -2.4272 -0.2763 4.1639 O.3 1 <0> -1.0902 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5267 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5567 21 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0818 22 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0845 23 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3777 24 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3776 25 H9 2.3051 3.4361 2.4971 H 1 <0> 0.3760 26 H10 -2.5986 1.3670 0.5184 H 1 <0> 0.3754 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3854 28 H12 -2.2167 0.8599 6.7372 H 1 <0> 0.4136 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 17 28 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC12496212 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> 0.0131 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0596 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5104 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4671 5 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.3134 6 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4734 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.1346 8 C5 1.7681 3.7150 1.4200 C.2 1 <0> 0.3402 9 O1 2.7885 4.1920 1.8554 O.2 1 <0> -0.4255 10 H2 -0.8984 1.9597 0.0252 H 1 <0> 0.2295 11 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.2688 12 H4 2.7129 3.2695 -0.4410 H 1 <0> 0.1190 13 H5 1.0231 3.8121 -0.5774 H 1 <0> 0.1484 14 H6 0.8906 3.6532 2.0466 H 1 <0> 0.1153 15 H7 -0.7811 -0.5763 0.0069 H 1 <0> 0.4696 @BOND 1 1 6 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 11 1 10 6 15 1 11 7 8 1 12 7 12 1 13 7 13 1 14 8 9 2 15 8 14 1 @MOLECULE ZINC24492326 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> 0.0292 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3390 3 O1 1.0559 -0.5936 -0.0112 O.2 1 <0> -0.4136 4 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0934 5 O2 -1.0125 -2.1765 0.0000 O.3 1 <0> -0.7460 6 P1 -2.1646 -3.3011 0.0050 P.3 1 <0> 2.2135 7 O3 -3.1281 -3.0566 -1.1778 O.2 1 <0> -1.1064 8 O4 -1.4937 -4.7573 -0.1415 O.3 1 <0> -0.8949 9 O5 -2.9505 -3.2274 1.3331 O.3 1 <0> -1.1042 10 O6 1.3223 1.9974 0.0002 O.3 1 <0> -0.5555 11 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0839 12 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.0840 13 H3 -1.8592 -0.5245 0.9070 H 1 <0> 0.0898 14 H4 -1.8762 -0.5150 -0.8728 H 1 <0> 0.0916 15 H5 1.3855 2.9623 0.0047 H 1 <0> 0.3810 16 H6 -2.1305 -5.4851 -0.1460 H 1 <0> 0.4152 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 6 7 2 12 6 8 1 13 6 9 1 14 8 16 1 15 10 15 1 @MOLECULE ZINC26752517 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1927 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0284 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1913 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0298 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0642 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1550 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0190 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1476 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0282 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0948 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5471 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7337 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1811 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2216 15 O4 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2118 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2012 17 O6 1.4272 3.0308 2.5033 O.3 1 <0> -0.6943 18 P2 2.1015 3.9105 3.6711 P.3 1 <0> 2.1664 19 O7 1.5224 3.4689 5.0582 O.2 1 <0> -1.2305 20 O8 3.6528 3.6925 3.6595 O.3 1 <0> -1.1932 21 O9 1.7853 5.4262 3.4318 O.3 1 <0> -1.1954 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.5644 23 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.6946 24 P3 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1687 25 O12 -3.0152 3.4347 0.0886 O.2 1 <0> -1.1937 26 O13 -2.8720 3.6096 2.6369 O.3 1 <0> -1.2282 27 O14 -1.7686 5.3904 1.1685 O.3 1 <0> -1.1965 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7279 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1896 30 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2123 31 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.2217 32 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2099 33 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0547 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0713 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3487 36 H8 0.4848 -0.7478 3.2571 H 1 <0> 0.3466 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 @MOLECULE ZINC26752517 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1997 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0472 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1848 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0463 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0961 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1438 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0344 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1480 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0313 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0674 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5588 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7073 13 P1 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1586 14 O3 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1852 15 O4 2.5509 3.7764 -2.9734 O.3 1 <0> -1.2234 16 O5 0.3275 4.9942 -3.3175 O.3 1 <0> -1.1988 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7323 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1747 19 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2074 20 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2135 21 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.2002 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5408 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7324 24 P3 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1758 25 O12 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.2185 26 O13 -2.6767 0.9397 3.7946 O.3 1 <0> -1.2024 27 O14 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.2005 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.6959 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2124 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1408 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0995 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8778 33 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0663 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0585 35 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3584 36 H8 -1.4691 4.5329 2.5227 H 1 <0> 0.3532 37 H9 -2.3209 0.9185 -4.1816 H 1 <0> 0.3786 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 @MOLECULE ZINC26752503 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1821 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0401 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1899 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0485 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0864 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1415 7 H3 0.6710 4.7285 1.2704 H 1 <0> 0.0324 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1471 9 H4 0.8747 3.5063 -0.8775 H 1 <0> 0.0509 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0891 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5357 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7403 13 P1 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1777 14 O3 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2065 15 O4 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2156 16 O5 4.8488 4.8322 -0.9373 O.3 1 <0> -1.2060 17 O6 1.3769 3.1653 2.4221 O.3 1 <0> -0.7369 18 P2 2.0125 4.1487 3.5271 P.3 1 <0> 2.1712 19 O7 2.9892 5.1559 2.8299 O.2 1 <0> -1.1904 20 O8 0.8659 4.9424 4.2410 O.3 1 <0> -1.2144 21 O9 2.8009 3.3046 4.5857 O.3 1 <0> -1.2119 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5212 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7299 24 P3 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1838 25 O12 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.2225 26 O13 -2.6768 0.9397 3.7946 O.3 1 <0> -1.2067 27 O14 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.2058 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7378 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1717 30 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2127 31 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.1901 32 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2133 33 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0506 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0499 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3486 36 H8 -1.4691 4.5329 2.5227 H 1 <0> 0.3363 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 @MOLECULE ZINC26752503 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1908 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0567 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1824 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0652 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0888 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1348 7 H3 0.6710 4.7285 1.2704 H 1 <0> 0.0385 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1471 9 H4 0.8747 3.5063 -0.8775 H 1 <0> 0.0449 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0849 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5483 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7348 13 P1 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1743 14 O3 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2088 15 O4 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2115 16 O5 4.8488 4.8322 -0.9373 O.3 1 <0> -1.1990 17 O6 1.3769 3.1653 2.4221 O.3 1 <0> -0.7347 18 P2 2.0125 4.1487 3.5271 P.3 1 <0> 2.1643 19 O7 2.9892 5.1559 2.8299 O.2 1 <0> -1.1862 20 O8 0.8659 4.9424 4.2410 O.3 1 <0> -1.2102 21 O9 2.8009 3.3046 4.5857 O.3 1 <0> -1.2063 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5179 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7355 24 P3 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1715 25 O12 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.2158 26 O13 -2.6767 0.9397 3.7946 O.3 1 <0> -1.1973 27 O14 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.2004 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7345 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2023 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1192 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0943 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8937 33 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0444 34 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0672 35 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3628 36 H8 -1.4691 4.5329 2.5227 H 1 <0> 0.3438 37 H9 -2.3209 0.9185 -4.1816 H 1 <0> 0.3836 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 @MOLECULE ZINC04096261 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3935 1.6431 -0.1026 C.2 1 <0> -0.0061 2 C2 -0.9035 1.9494 0.0910 C.2 1 <0> -0.0142 3 N1 -1.5571 0.7710 0.3315 N.pl3 1 <0> -0.5604 4 C3 -0.6361 -0.2151 0.2764 C.2 1 <0> 0.1922 5 N2 0.5282 0.3139 0.0164 N.2 1 <0> -0.4846 6 H1 -2.5049 0.6642 0.5084 H 1 <0> 0.4143 7 C4 -1.5173 3.3252 0.0511 C.3 1 <0> -0.0472 8 C5 -1.8584 3.6897 -1.3951 C.3 1 <0> 0.1456 9 H2 -2.4957 2.9165 -1.8241 H 1 <0> 0.1067 10 C6 -2.5834 5.0106 -1.4226 C.2 1 <0> 0.5363 11 O1 -1.9602 6.0416 -1.5631 O.2 1 <0> -0.5094 12 N3 -3.9242 5.0462 -1.2911 N.am 1 <0> -0.6007 13 C7 -4.7915 3.8867 -1.0140 C.3 1 <0> 0.0949 14 C8 -6.0594 4.4877 -0.3575 C.3 1 <0> -0.1339 15 C9 -6.2233 5.8111 -1.1505 C.3 1 <0> -0.1250 16 C10 -4.7636 6.2489 -1.3938 C.3 1 <0> 0.1176 17 H3 -4.6697 6.6826 -2.3894 H 1 <0> 0.1056 18 C11 -4.3472 7.2550 -0.3520 C.2 1 <0> 0.5095 19 O2 -3.4370 6.9999 0.4078 O.2 1 <0> -0.5173 20 N4 -4.9863 8.4384 -0.2646 N.am 1 <0> -0.8555 21 N5 -0.6237 3.7940 -2.1767 N.am 1 <0> -0.7146 22 C12 -0.0751 2.6896 -2.7206 C.2 1 <0> 0.5034 23 O3 -0.6037 1.6095 -2.5630 O.2 1 <0> -0.5009 24 C13 1.1950 2.7969 -3.5246 C.3 1 <0> 0.1170 25 H4 1.8841 3.4946 -3.0488 H 1 <0> 0.1135 26 C14 0.8786 3.2566 -4.9651 C.3 1 <0> -0.1204 27 C15 0.7575 1.9057 -5.7077 C.3 1 <0> -0.1571 28 C16 1.5868 0.9506 -4.8779 C.2 1 <0> 0.5278 29 O4 1.9830 -0.1323 -5.2540 O.2 1 <0> -0.5269 30 N6 1.8223 1.4772 -3.6616 N.am 1 <0> -0.7051 31 H5 1.1856 2.3443 -0.3201 H 1 <0> 0.1534 32 H6 -0.8308 -1.2672 0.4232 H 1 <0> 0.2028 33 H7 -2.4264 3.3351 0.6524 H 1 <0> 0.0825 34 H8 -0.8091 4.0508 0.4513 H 1 <0> 0.0994 35 H9 -5.0503 3.3763 -1.9417 H 1 <0> 0.0796 36 H10 -4.2979 3.1994 -0.3269 H 1 <0> 0.0785 37 H11 -6.9209 3.8359 -0.5028 H 1 <0> 0.0946 38 H12 -5.8948 4.6847 0.7018 H 1 <0> 0.0807 39 H13 -6.7389 5.6339 -2.0943 H 1 <0> 0.0941 40 H14 -6.7523 6.5548 -0.5546 H 1 <0> 0.0902 41 H15 -5.7142 8.6425 -0.8723 H 1 <0> 0.4008 42 H16 -4.7182 9.0860 0.4059 H 1 <0> 0.4047 43 H17 -0.2010 4.6579 -2.3027 H 1 <0> 0.4113 44 H18 -0.0613 3.8073 -5.0012 H 1 <0> 0.0933 45 H19 1.6947 3.8536 -5.3721 H 1 <0> 0.0990 46 H20 -0.2822 1.5797 -5.7393 H 1 <0> 0.1051 47 H21 1.1637 1.9868 -6.7159 H 1 <0> 0.1071 48 H22 2.3394 1.0421 -2.9657 H 1 <0> 0.4179 @BOND 1 1 5 1 2 1 31 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 4 1 7 3 6 1 8 4 32 1 9 4 5 2 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 am 33 20 41 1 34 20 42 1 35 21 22 am 36 21 43 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 30 1 41 24 26 1 42 26 27 1 43 26 44 1 44 26 45 1 45 27 28 1 46 27 46 1 47 27 47 1 48 28 29 2 49 28 30 am 50 30 48 1 @MOLECULE ZINC04353077 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3916 0.0097 C.2 1 <0> -0.1934 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5569 3 O1 -1.1455 -0.7092 0.0088 O.3 1 <0> -0.6172 4 N1 1.2014 -0.6323 -0.0128 N.pl3 1 <0> -0.6309 5 C3 2.3612 0.0847 -0.0196 C.2 1 <0> 0.5878 6 N2 2.3697 1.3969 -0.0122 N.2 1 <0> -0.5267 7 C4 1.2196 2.0924 0.0017 C.2 1 <0> 0.1871 8 N3 0.8946 3.3808 0.0117 N.2 1 <0> -0.3472 9 N4 -0.3878 3.4911 0.0245 N.2 1 <0> -0.1307 10 N5 -0.9654 2.3393 0.0186 N.2 1 <0> -0.2800 11 N6 3.5595 -0.5884 -0.0342 N.pl3 1 <0> -0.8392 12 H1 3.5710 -1.5583 -0.0396 H 1 <0> 0.4050 13 H2 4.3938 -0.0935 -0.0392 H 1 <0> 0.4209 14 H3 1.2359 -1.6017 -0.0184 H 1 <0> 0.4075 @BOND 1 1 2 2 2 1 7 1 3 1 10 1 4 2 3 1 5 2 4 1 6 4 5 1 7 4 14 1 8 5 6 2 9 5 11 1 10 6 7 1 11 7 8 2 12 8 9 1 13 9 10 2 14 11 12 1 15 11 13 1 @MOLECULE ZINC08586019 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3487 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5981 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5032 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0985 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3005 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5563 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4493 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3044 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4776 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3060 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1193 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0347 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0875 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0464 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0892 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0857 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1019 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3392 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1509 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7702 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.2988 22 O3 3.7917 -8.3409 -1.1864 O.2 1 <0> -1.1062 23 O4 1.6555 -9.6751 -1.3365 O.3 1 <0> -1.1072 24 O5 2.5438 -8.4754 -3.4363 O.3 1 <0> -1.0897 25 P2 3.4893 -9.3099 -4.4370 P.3 1 <0> 2.2768 26 O6 3.5374 -10.7874 -3.9879 O.2 1 <0> -1.1133 27 O7 2.8982 -9.2224 -5.9320 O.3 1 <0> -0.9097 28 O8 4.9159 -8.7173 -4.4118 O.3 1 <0> -1.1127 29 O9 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5237 30 O10 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5307 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8223 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1996 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2266 34 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0743 35 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0717 36 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3714 37 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3773 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4060 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4188 40 H13 3.4188 -9.7037 -6.5896 H 1 <0> 0.4051 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 27 40 1 39 29 36 1 40 30 37 1 41 31 38 1 42 31 39 1 @MOLECULE ZINC08586021 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3500 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5972 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5042 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1047 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3073 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5424 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4646 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2824 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4689 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3102 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1197 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0320 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0926 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0505 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0940 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0858 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1030 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3387 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1476 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7695 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2987 22 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1069 23 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1071 24 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0897 25 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.2770 26 O6 4.8940 -10.6830 -2.6880 O.2 1 <0> -1.1135 27 O7 4.5295 -9.3682 -4.8733 O.3 1 <0> -0.9096 28 O8 6.1069 -8.4976 -3.0318 O.3 1 <0> -1.1128 29 O9 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5349 30 O10 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5383 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8218 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2005 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2321 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0671 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0768 36 H9 -0.0351 -5.5042 3.2377 H 1 <0> 0.3772 37 H10 -1.1790 -2.9622 2.7909 H 1 <0> 0.3813 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4065 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 40 H13 5.2274 -9.8315 -5.3565 H 1 <0> 0.4051 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 27 40 1 39 29 36 1 40 30 37 1 41 31 38 1 42 31 39 1 @MOLECULE ZINC08586022 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3491 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5996 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5036 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1046 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3137 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5534 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4607 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2786 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4716 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3021 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1405 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0408 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0943 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0476 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0929 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0741 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0991 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3226 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1476 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7695 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2987 22 O3 2.5758 -8.7172 1.8888 O.2 1 <0> -1.1063 23 O4 4.3043 -8.8016 0.0529 O.3 1 <0> -1.1064 24 O5 4.8912 -7.6599 2.2866 O.3 1 <0> -1.0893 25 P2 5.6132 -8.5476 3.4192 P.3 1 <0> 2.2772 26 O6 5.9696 -9.9339 2.8375 O.2 1 <0> -1.1133 27 O7 6.9580 -7.8076 3.9049 O.3 1 <0> -0.9094 28 O8 4.6592 -8.7235 4.6216 O.3 1 <0> -1.1130 29 O9 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5319 30 O10 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5406 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8232 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1987 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2207 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0765 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0708 36 H9 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3774 37 H10 0.5081 -2.6999 -3.3052 H 1 <0> 0.3826 38 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4056 39 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4182 40 H13 7.4459 -8.2870 4.5885 H 1 <0> 0.4051 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 27 40 1 39 29 36 1 40 30 37 1 41 31 38 1 42 31 39 1 @MOLECULE ZINC04096533 34 35 0 0 0 SMALL USER_CHARGES 5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-imidazole-4-carboxylic acid @ATOM 1 C1 0.6336 3.8699 1.3029 C.cat 1 <0> 0.2759 2 C2 2.2559 5.2477 0.8850 C.2 1 <0> -0.1013 3 C3 2.5356 4.0666 0.2104 C.2 1 <0> 0.3881 4 N1 1.5098 3.2128 0.4894 N.pl3 1 <0> -0.4487 5 C4 1.3704 1.8394 -0.0011 C.3 1 <0> 0.2937 6 H1 1.7827 1.7510 -1.0063 H 1 <0> 0.1291 7 C5 2.0729 0.8522 0.9571 C.3 1 <0> 0.0324 8 H2 2.1457 1.2755 1.9589 H 1 <0> 0.0892 9 C6 1.1520 -0.3885 0.9592 C.3 1 <0> 0.0471 10 H3 0.7676 -0.5771 1.9616 H 1 <0> 0.0962 11 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0888 12 H4 0.2045 -0.3753 -1.0026 H 1 <0> 0.1025 13 O1 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3260 14 C8 -1.3278 -0.5576 0.5178 C.3 1 <0> 0.1383 15 O2 -2.3700 -0.2279 -0.4027 O.3 1 <0> -0.7501 16 P1 -3.9061 -0.6539 -0.1772 P.3 1 <0> 2.1269 17 O3 -3.9885 -2.1189 0.0163 O.2 1 <0> -1.1620 18 O4 1.8522 -1.5326 0.4666 O.3 1 <0> -0.5309 19 O5 3.3700 0.5122 0.4631 O.3 1 <0> -0.5410 20 N2 3.6350 3.8072 -0.5813 N.pl3 1 <0> -0.8075 21 C9 3.0758 6.4592 0.8904 C.2 1 <0> 0.5326 22 O6 4.1185 6.4909 0.2642 O.co2 1 <0> -0.6092 23 H5 -0.2847 3.4563 1.6928 H 1 <0> 0.2594 24 H6 -1.2574 -1.6411 0.6141 H 1 <0> 0.0647 25 H7 -1.5506 -0.1200 1.4909 H 1 <0> 0.0464 26 H8 2.5851 -1.8176 1.0294 H 1 <0> 0.3754 27 H9 3.8319 -0.1505 0.9945 H 1 <0> 0.3878 28 H10 3.7333 2.9406 -1.0059 H 1 <0> 0.4096 29 H11 4.3098 4.4914 -0.7134 H 1 <0> 0.4405 30 O7 -4.4844 0.0930 1.1266 O.3 1 <0> -1.1959 31 O8 -4.7744 -0.2331 -1.4660 O.3 1 <0> -1.1742 32 O9 2.6758 7.5413 1.5899 O.co2 1 <0> -0.7332 33 N3 1.0743 5.0685 1.5352 N.pl3 1 <0> -0.4247 34 H12 0.6048 5.7713 2.1182 H 1 <0> 0.4798 @BOND 1 1 4 1 2 1 23 1 3 1 33 2 4 2 3 2 5 2 21 1 6 2 33 1 7 3 4 1 8 3 20 1 9 4 5 1 10 5 6 1 11 5 13 1 12 5 7 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 10 1 17 9 11 1 18 9 18 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 24 1 24 14 25 1 25 15 16 1 26 16 17 2 27 16 30 1 28 16 31 1 29 18 26 1 30 19 27 1 31 20 28 1 32 20 29 1 33 21 22 2 34 21 32 1 35 33 34 1 @MOLECULE ZINC53175273 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.cat 1 <0> 0.3186 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5805 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.1475 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.2048 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.4282 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2897 7 H1 -2.6668 3.3895 -0.0425 H 1 <0> 0.1312 8 C5 -1.0553 3.8936 1.3344 C.3 1 <0> 0.0349 9 H2 -0.2276 3.3138 1.7427 H 1 <0> 0.0933 10 C6 -0.5662 5.2849 0.8734 C.3 1 <0> 0.0469 11 H3 0.5033 5.3928 1.0539 H 1 <0> 0.1010 12 C7 -0.8641 5.3044 -0.6422 C.3 1 <0> 0.0847 13 H4 -1.8283 5.7755 -0.8334 H 1 <0> 0.1097 14 O1 -0.9008 3.9129 -1.0311 O.3 1 <0> -0.3349 15 C8 0.2461 6.0415 -1.3938 C.3 1 <0> 0.1432 16 O2 -0.1044 6.1499 -2.7749 O.3 1 <0> -0.7535 17 P1 0.8368 6.8702 -3.8646 P.3 1 <0> 2.2080 18 O3 2.2416 6.2277 -3.8368 O.2 1 <0> -1.1034 19 O4 0.1943 6.6925 -5.3300 O.3 1 <0> -0.8974 20 O5 0.9519 8.3746 -3.5316 O.3 1 <0> -1.0999 21 O6 -1.2924 6.3179 1.5425 O.3 1 <0> -0.5292 22 O7 -2.0999 4.0220 2.3010 O.3 1 <0> -0.5401 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.7087 24 C9 -1.6819 -1.2859 -1.2279 C.2 1 <0> 0.4941 25 O8 -0.9633 -1.1848 -2.1996 O.2 1 <0> -0.4970 26 N4 -2.7423 -2.1173 -1.2575 N.am 1 <0> -0.8390 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2432 28 H6 0.3709 7.0385 -0.9713 H 1 <0> 0.0854 29 H7 1.1796 5.4869 -1.2984 H 1 <0> 0.0686 30 H8 -1.1872 6.3133 2.5038 H 1 <0> 0.3842 31 H9 -1.8189 4.4285 3.1322 H 1 <0> 0.3963 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4359 33 H11 -1.5831 -1.0752 0.9064 H 1 <0> 0.1537 34 H12 -3.3170 -2.1982 -0.4804 H 1 <0> 0.4045 35 H13 -2.9307 -2.6348 -2.0561 H 1 <0> 0.4186 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4283 37 H15 0.7953 -0.5622 -0.0088 H 1 <0> 0.4669 38 H16 0.7098 7.1028 -6.0379 H 1 <0> 0.4187 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 19 38 1 32 21 30 1 33 22 31 1 34 23 32 1 35 23 36 1 36 24 25 2 37 24 26 am 38 26 34 1 39 26 35 1 @MOLECULE ZINC53175273 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.2 1 <0> 0.3544 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4318 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.0244 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.4977 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.5115 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2823 7 H1 -2.6668 3.3895 -0.0425 H 1 <0> 0.1267 8 C5 -1.0553 3.8936 1.3344 C.3 1 <0> 0.0336 9 H2 -0.2276 3.3138 1.7427 H 1 <0> 0.0983 10 C6 -0.5662 5.2849 0.8734 C.3 1 <0> 0.0480 11 H3 0.5033 5.3928 1.0539 H 1 <0> 0.1032 12 C7 -0.8641 5.3044 -0.6422 C.3 1 <0> 0.0862 13 H4 -1.8283 5.7755 -0.8334 H 1 <0> 0.1132 14 O1 -0.9008 3.9129 -1.0311 O.3 1 <0> -0.3299 15 C8 0.2461 6.0415 -1.3938 C.3 1 <0> 0.1246 16 O2 -0.1044 6.1499 -2.7749 O.3 1 <0> -0.7284 17 P1 0.8368 6.8702 -3.8646 P.3 1 <0> 2.1033 18 O3 1.1619 8.3281 -3.3917 O.2 1 <0> -0.8784 19 O4 2.1699 6.0619 -4.0190 O.3 1 <0> -0.8794 20 O5 0.0946 6.9217 -5.2433 O.3 1 <0> -0.8379 21 O6 -1.2924 6.3179 1.5425 O.3 1 <0> -0.5293 22 O7 -2.0999 4.0220 2.3010 O.3 1 <0> -0.5440 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.6749 24 C9 -1.6819 -1.2859 -1.2279 C.2 1 <0> 0.5309 25 O8 -0.9633 -1.1848 -2.1996 O.2 1 <0> -0.4643 26 N4 -2.7423 -2.1173 -1.2575 N.am 1 <0> -0.8409 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2489 28 H6 0.3709 7.0385 -0.9713 H 1 <0> 0.0892 29 H7 1.1796 5.4869 -1.2984 H 1 <0> 0.0701 30 H8 -1.1872 6.3133 2.5038 H 1 <0> 0.3857 31 H9 -1.8189 4.4285 3.1322 H 1 <0> 0.3995 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4556 33 H11 -1.5831 -1.0752 0.9064 H 1 <0> 0.1999 34 H12 -3.3170 -2.1982 -0.4804 H 1 <0> 0.4041 35 H13 -2.9307 -2.6348 -2.0561 H 1 <0> 0.4265 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4445 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 3 24 1 6 3 33 1 7 3 4 1 8 4 5 1 9 4 23 2 10 5 6 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 22 1 17 10 11 1 18 10 12 1 19 10 21 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 15 28 1 25 15 29 1 26 16 17 1 27 17 18 2 28 17 19 1 29 17 20 1 30 21 30 1 31 22 31 1 32 23 32 1 33 23 36 1 34 24 25 2 35 24 26 am 36 26 34 1 37 26 35 1 @MOLECULE ZINC12494876 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2067 1.4868 0.0188 C.3 1 <0> -0.1193 2 C2 -0.0897 -0.0156 0.0087 C.2 1 <0> -0.1589 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1372 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> 0.1547 5 O1 -0.6306 -0.6579 3.4045 O.3 1 <0> -0.7696 6 P1 -0.8389 -0.1585 4.9209 P.3 1 <0> 2.2968 7 O2 0.5383 0.1004 5.5716 O.2 1 <0> -1.1092 8 O3 -1.6637 1.1479 4.9241 O.3 1 <0> -1.1071 9 O4 -1.6227 -1.2902 5.7557 O.3 1 <0> -1.0894 10 P2 -1.8665 -1.5547 7.3250 P.3 1 <0> 2.2773 11 O5 -2.2571 -0.2292 8.0161 O.2 1 <0> -1.1133 12 O6 -3.0533 -2.6267 7.5106 O.3 1 <0> -0.9094 13 O7 -0.5710 -2.1052 7.9619 O.3 1 <0> -1.1137 14 C5 -0.2146 -0.7725 -1.2884 C.3 1 <0> -0.1051 15 H1 0.6776 1.9170 0.4889 H 1 <0> 0.0655 16 H2 -0.2878 1.8518 -1.0051 H 1 <0> 0.0541 17 H3 -1.0946 1.7783 0.5798 H 1 <0> 0.0722 18 H4 0.2922 -1.7299 1.1100 H 1 <0> 0.1114 19 H5 1.1488 0.1931 2.7897 H 1 <0> 0.0612 20 H6 -0.3258 1.0620 2.3010 H 1 <0> 0.0590 21 H7 0.7696 -0.8750 -1.7455 H 1 <0> 0.0580 22 H8 -0.6295 -1.7614 -1.0936 H 1 <0> 0.0587 23 H9 -0.8742 -0.2285 -1.9644 H 1 <0> 0.0584 24 H10 -3.2549 -2.8345 8.4332 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 14 1 7 3 4 1 8 3 18 1 9 4 5 1 10 4 19 1 11 4 20 1 12 5 6 1 13 6 7 2 14 6 8 1 15 6 9 1 16 9 10 1 17 10 11 2 18 10 12 1 19 10 13 1 20 12 24 1 21 14 21 1 22 14 22 1 23 14 23 1 @MOLECULE ZINC16051578 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0409 1.4402 0.6293 C.2 1 <0> -0.0156 2 C2 1.2515 1.9275 0.6854 C.2 1 <0> 0.0183 3 N1 1.9630 1.0361 1.4668 N.pl3 1 <0> -0.5003 4 H1 2.9030 1.0958 1.6987 H 1 <0> 0.4286 5 C3 1.1057 0.0702 1.8454 C.2 1 <0> 0.1697 6 N2 -0.0783 0.3171 1.3453 N.2 1 <0> -0.5133 7 C4 1.7461 3.1012 0.0681 C.2 1 <0> -0.0376 8 C5 3.0778 3.3730 0.0934 C.2 1 <0> -0.1984 9 C6 4.0120 2.3190 0.0790 C.2 1 <0> 0.4410 10 O1 3.6016 1.0677 -0.1240 O.co2 1 <0> -0.7026 11 O2 5.3062 2.5733 0.2684 O.co2 1 <0> -0.7051 12 H2 -0.8705 1.8904 0.1044 H 1 <0> 0.1667 13 H3 1.3561 -0.7779 2.4655 H 1 <0> 0.1968 14 H4 1.0655 3.7809 -0.4230 H 1 <0> 0.1329 15 H5 3.4195 4.3970 0.1245 H 1 <0> 0.1187 @BOND 1 1 6 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 13 1 10 7 8 2 11 7 14 1 12 8 9 1 13 8 15 1 14 9 10 2 15 9 11 1 @MOLECULE ZINC00895896 18 18 0 0 0 SMALL USER_CHARGES 2-(1-methylimidazol-4-yl)acetaldehyde @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0542 2 N1 -0.0178 1.4608 0.0101 N.pl3 1 <0> -0.4097 3 C2 -1.1305 2.2579 0.0190 C.2 1 <0> 0.0380 4 C3 -0.6964 3.5327 0.0277 C.2 1 <0> 0.0321 5 C4 1.0582 2.2768 0.0042 C.cat 1 <0> 0.2980 6 C5 -1.5652 4.7640 0.0419 C.3 1 <0> -0.1184 7 C6 -1.1783 5.6385 1.2066 C.2 1 <0> 0.3302 8 O1 -0.8757 6.7927 1.0208 O.2 1 <0> -0.4238 9 H1 0.0164 -0.3729 1.0276 H 1 <0> 0.1131 10 H2 -0.8875 -0.3767 -0.5057 H 1 <0> 0.1189 11 H3 0.8922 -0.3525 -0.5218 H 1 <0> 0.1167 12 H4 -2.1588 1.9280 0.0211 H 1 <0> 0.2265 13 H5 2.0900 1.9579 -0.0079 H 1 <0> 0.2633 14 H6 -1.4397 5.2704 -0.8112 H 1 <0> 0.1073 15 H7 -2.6103 4.4701 0.1396 H 1 <0> 0.1462 16 H8 -1.1716 5.2329 2.2076 H 1 <0> 0.1135 17 N2 0.6439 3.5134 0.0148 N.pl3 1 <0> -0.4864 18 H9 1.2496 4.3425 0.0135 H 1 <0> 0.4801 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 5 1 6 2 3 1 7 3 4 2 8 3 12 1 9 4 6 1 10 4 17 1 11 5 13 1 12 5 17 2 13 6 7 1 14 6 14 1 15 6 15 1 16 7 8 2 17 7 16 1 18 17 18 1 @MOLECULE ZINC18118907 17 18 0 0 0 SMALL USER_CHARGES 6-amino-8-hydroxy-3,7-dihydropurin-2-one @ATOM 1 C1 2.3432 1.3684 -0.0130 C.2 1 <0> -0.1138 2 C2 1.1092 2.0347 0.0015 C.2 1 <0> 0.5318 3 N1 -0.0160 1.3256 0.0079 N.2 1 <0> -0.5638 4 C3 0.0021 -0.0041 0.0002 C.2 1 <0> 0.6748 5 O1 -1.0557 -0.6120 0.0066 O.2 1 <0> -0.5201 6 N2 1.1564 -0.6979 -0.0147 N.am 1 <0> -0.6329 7 H1 1.1407 -1.6978 -0.0205 H 1 <0> 0.4223 8 C4 2.3596 -0.0251 -0.0220 C.2 1 <0> 0.3061 9 N3 3.6385 -0.4088 -0.0369 N.pl3 1 <0> -0.5347 10 C5 4.4220 0.6471 -0.0385 C.2 1 <0> 0.4004 11 N4 3.6693 1.7715 -0.0243 N.2 1 <0> -0.4179 12 H2 3.9535 -1.3579 -0.0456 H 1 <0> 0.4380 13 O2 5.7732 0.6144 -0.0522 O.3 1 <0> -0.4298 14 N5 1.0629 3.4112 0.0093 N.pl3 1 <0> -0.7411 15 H3 6.1752 0.5997 0.8272 H 1 <0> 0.4131 16 H4 0.5732 3.7328 -0.8012 H 1 <0> 0.3790 17 H5 1.8861 3.9242 0.0046 H 1 <0> 0.3885 @BOND 1 1 8 2 2 1 11 1 3 1 2 1 4 2 3 2 5 2 14 1 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 13 1 15 10 11 2 16 13 15 1 17 14 16 1 18 14 17 1 @MOLECULE ZINC05765036 26 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0962 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0282 3 C3 -1.1825 -0.7056 0.0039 C.2 1 <0> 0.1642 4 C4 -1.1339 -2.1176 -0.0040 C.2 1 <0> -0.1805 5 C5 0.1147 -2.7570 -0.0131 C.2 1 <0> -0.1093 6 C6 1.2426 -2.0022 -0.0141 C.2 1 <0> 0.0471 7 N1 1.1766 -0.6572 -0.0127 N.pl3 1 <0> -0.5428 8 C7 -2.5221 -2.5838 0.0001 C.2 1 <0> -0.1041 9 C8 -3.1080 -3.8549 -0.0035 C.2 1 <0> -0.0594 10 C9 -4.4633 -3.9831 0.0027 C.2 1 <0> -0.2194 11 C10 -5.2821 -2.8426 0.0129 C.2 1 <0> 0.1409 12 O1 -6.6121 -2.9774 0.0190 O.3 1 <0> -0.4715 13 C11 -4.7123 -1.5689 0.0171 C.2 1 <0> -0.1845 14 C12 -3.3324 -1.4309 0.0103 C.2 1 <0> 0.1562 15 N2 -2.5129 -0.3180 0.0124 N.pl3 1 <0> -0.6108 16 H1 -2.8238 0.6008 0.0185 H 1 <0> 0.4140 17 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0682 18 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0693 19 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0694 20 H5 0.1775 -3.8351 -0.0189 H 1 <0> 0.1332 21 H6 2.2075 -2.4875 -0.0210 H 1 <0> 0.1572 22 H7 -2.4834 -4.7359 -0.0117 H 1 <0> 0.1213 23 H8 -4.9105 -4.9662 -0.0005 H 1 <0> 0.1262 24 H9 -5.3441 -0.6930 0.0249 H 1 <0> 0.1248 25 H10 2.0004 -0.1451 -0.0181 H 1 <0> 0.4142 26 H11 -6.9143 -3.8959 0.0157 H 1 <0> 0.4004 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 7 1 6 2 3 2 7 3 15 1 8 3 4 1 9 4 5 1 10 4 8 2 11 5 6 2 12 5 20 1 13 6 7 1 14 6 21 1 15 7 25 1 16 8 14 1 17 8 9 1 18 9 10 2 19 9 22 1 20 10 11 1 21 10 23 1 22 11 12 2 23 11 13 1 24 12 26 1 25 13 14 2 26 13 24 1 27 14 15 1 28 15 16 1 @MOLECULE ZINC35024527 77 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0276 1.3236 -0.1249 C.ar 1 <0> 0.1209 2 C2 1.1218 2.0501 0.1226 C.ar 1 <0> -0.0815 3 C3 2.3326 1.3832 0.2303 C.ar 1 <0> 0.0407 4 C4 2.3418 0.0044 0.0843 C.ar 1 <0> -0.0738 5 C5 1.1523 -0.6546 -0.1620 C.ar 1 <0> 0.1274 6 N1 0.0188 0.0125 -0.2583 N.ar 1 <0> -0.3278 7 C6 -1.2213 -0.7222 -0.5202 C.3 1 <0> 0.0451 8 C7 -1.4432 -0.8262 -2.0304 C.3 1 <0> -0.1447 9 C8 -2.7383 -1.5935 -2.3040 C.3 1 <0> -0.1296 10 C9 -2.9602 -1.6975 -3.8142 C.3 1 <0> -0.1293 11 C10 -4.2553 -2.4648 -4.0877 C.3 1 <0> -0.0506 12 H1 -5.0797 -1.9861 -3.5593 H 1 <0> 0.1343 13 C11 -4.5381 -2.4615 -5.5680 C.2 1 <0> 0.4831 14 O1 -4.1004 -3.3538 -6.2742 O.co2 1 <0> -0.6604 15 O2 -5.2045 -1.5666 -6.0593 O.co2 1 <0> -0.6308 16 N2 -4.1121 -3.8499 -3.6197 N.4 1 <0> -0.6160 17 C12 3.6326 -0.7657 0.1923 C.3 1 <0> -0.1069 18 C13 4.3244 -0.7955 -1.1720 C.3 1 <0> -0.1288 19 C14 5.5694 -1.6814 -1.0933 C.3 1 <0> -0.0504 20 H2 5.2900 -2.6688 -0.7260 H 1 <0> 0.1384 21 C15 6.1818 -1.8101 -2.4643 C.2 1 <0> 0.4830 22 O3 7.0243 -1.0098 -2.8332 O.co2 1 <0> -0.6531 23 O4 5.8347 -2.7146 -3.2045 O.co2 1 <0> -0.6299 24 N3 6.5442 -1.0756 -0.1765 N.4 1 <0> -0.6187 25 C16 3.6083 2.1390 0.4992 C.3 1 <0> -0.1169 26 C17 3.8299 2.2446 2.0094 C.3 1 <0> -0.1307 27 C18 5.1801 2.9108 2.2814 C.3 1 <0> -0.1311 28 C19 5.4017 3.0163 3.7916 C.3 1 <0> -0.0526 29 H3 5.3056 2.0288 4.2428 H 1 <0> 0.1335 30 C20 6.7817 3.5591 4.0601 C.2 1 <0> 0.4859 31 O5 6.9173 4.6831 4.5124 O.co2 1 <0> -0.6598 32 O6 7.7626 2.8741 3.8249 O.co2 1 <0> -0.6316 33 N4 4.3989 3.9195 4.3717 N.4 1 <0> -0.6154 34 C21 1.0598 3.5483 0.2731 C.3 1 <0> -0.1013 35 C22 1.3724 4.2092 -1.0709 C.3 1 <0> -0.1315 36 C23 1.3096 5.7303 -0.9181 C.3 1 <0> -0.0509 37 H4 1.9766 6.0426 -0.1146 H 1 <0> 0.1372 38 C24 1.7366 6.3827 -2.2077 C.2 1 <0> 0.4818 39 O7 0.9082 6.6390 -3.0648 O.co2 1 <0> -0.6560 40 O8 2.9105 6.6544 -2.3939 O.co2 1 <0> -0.6234 41 N5 -0.0660 6.1337 -0.5973 N.4 1 <0> -0.6177 42 H5 -0.9753 1.8351 -0.2057 H 1 <0> 0.2045 43 H6 1.1510 -1.7285 -0.2773 H 1 <0> 0.2084 44 H7 -1.1478 -1.7227 -0.0940 H 1 <0> 0.1318 45 H8 -2.0594 -0.1942 -0.0653 H 1 <0> 0.1323 46 H9 -1.5167 0.1743 -2.4566 H 1 <0> 0.0918 47 H10 -0.6051 -1.3542 -2.4853 H 1 <0> 0.0909 48 H11 -2.6648 -2.5940 -1.8778 H 1 <0> 0.0667 49 H12 -3.5764 -1.0655 -1.8491 H 1 <0> 0.0867 50 H13 -3.0337 -0.6970 -4.2404 H 1 <0> 0.1106 51 H14 -2.1221 -2.2255 -4.2691 H 1 <0> 0.0903 52 H15 -3.3489 -4.2930 -4.1089 H 1 <0> 0.4351 53 H16 -3.9228 -3.8521 -2.6286 H 1 <0> 0.4081 54 H17 4.2845 -0.2819 0.9197 H 1 <0> 0.0940 55 H18 3.4216 -1.7852 0.5151 H 1 <0> 0.1104 56 H19 3.6390 -1.1975 -1.9182 H 1 <0> 0.1132 57 H20 4.6157 0.2163 -1.4539 H 1 <0> 0.0950 58 H21 6.8028 -0.1615 -0.5165 H 1 <0> 0.4365 59 H22 6.1342 -0.9894 0.7414 H 1 <0> 0.4087 60 H23 4.4464 1.6104 0.0451 H 1 <0> 0.1067 61 H24 3.5351 3.1391 0.0720 H 1 <0> 0.1144 62 H25 3.0338 2.8429 2.4525 H 1 <0> 0.0653 63 H26 3.8220 1.2469 2.4484 H 1 <0> 0.0835 64 H27 5.9763 2.3125 1.8383 H 1 <0> 0.1141 65 H28 5.1881 3.9084 1.8424 H 1 <0> 0.0950 66 H29 3.4749 3.5561 4.1919 H 1 <0> 0.4054 67 H30 4.5451 3.9891 5.3676 H 1 <0> 0.4385 68 H31 0.0610 3.8399 0.5978 H 1 <0> 0.0892 69 H32 1.7912 3.8695 1.0148 H 1 <0> 0.1074 70 H33 2.3713 3.9177 -1.3956 H 1 <0> 0.1157 71 H34 0.6411 3.8880 -1.8126 H 1 <0> 0.0952 72 H35 -0.1075 7.1368 -0.4965 H 1 <0> 0.4399 73 H36 -0.6835 5.8446 -1.3411 H 1 <0> 0.4361 74 H37 7.3653 -1.6598 -0.1246 H 1 <0> 0.4409 75 H38 -4.9662 -4.3559 -3.8001 H 1 <0> 0.4360 76 H39 4.4879 4.8337 3.9540 H 1 <0> 0.4346 77 H40 -0.3519 5.6969 0.2661 H 1 <0> 0.4070 @BOND 1 1 6 ar 2 1 2 ar 3 1 42 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 43 1 12 6 7 1 13 7 8 1 14 7 44 1 15 7 45 1 16 8 9 1 17 8 46 1 18 8 47 1 19 9 10 1 20 9 48 1 21 9 49 1 22 10 11 1 23 10 50 1 24 10 51 1 25 11 12 1 26 11 13 1 27 11 16 1 28 13 14 2 29 13 15 1 30 16 52 1 31 16 53 1 32 16 75 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 56 1 38 18 57 1 39 19 20 1 40 19 21 1 41 19 24 1 42 21 22 2 43 21 23 1 44 24 58 1 45 24 59 1 46 24 74 1 47 25 26 1 48 25 60 1 49 25 61 1 50 26 27 1 51 26 62 1 52 26 63 1 53 27 28 1 54 27 64 1 55 27 65 1 56 28 29 1 57 28 30 1 58 28 33 1 59 30 31 2 60 30 32 1 61 33 66 1 62 33 67 1 63 33 76 1 64 34 35 1 65 34 68 1 66 34 69 1 67 35 36 1 68 35 70 1 69 35 71 1 70 36 37 1 71 36 38 1 72 36 41 1 73 38 39 2 74 38 40 1 75 41 72 1 76 41 73 1 77 41 77 1 @MOLECULE ZINC18277010 19 19 0 0 0 SMALL USER_CHARGES 4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione @ATOM 1 C1 0.1791 6.1318 0.0424 C.2 1 <0> -0.1622 2 C2 0.2690 4.7648 0.0310 C.2 1 <0> -0.1145 3 C3 -0.9264 4.0528 0.0281 C.2 1 <0> -0.4263 4 S1 -2.1343 5.3659 0.0418 S.3 1 <0> 0.7783 5 C4 -1.0492 6.7177 0.0503 C.2 1 <0> -0.4108 6 C5 -1.1304 2.6553 0.0221 C.2 1 <0> 0.3362 7 O1 -0.1774 1.9026 0.0133 O.3 1 <0> -0.3700 8 C6 -2.5306 2.0982 0.0267 C.2 1 <0> -0.3954 9 C7 -3.5226 3.2327 0.0377 C.2 1 <0> 0.2441 10 O2 -3.1327 4.3756 0.0415 O.2 1 <0> -0.4342 11 C8 -5.0010 2.9408 0.0440 C.3 1 <0> 0.4618 12 F1 -5.7139 4.1445 0.0539 F 1 <0> -0.1692 13 F2 -5.3368 2.2093 -1.1002 F 1 <0> -0.1698 14 F3 -5.3248 2.1977 1.1842 F 1 <0> -0.1699 15 H1 1.0731 6.7377 0.0449 H 1 <0> 0.1102 16 H2 1.2249 4.2623 0.0249 H 1 <0> 0.1205 17 H3 -1.2897 7.7705 0.0598 H 1 <0> 0.1680 18 H4 -0.5001 0.9561 0.0102 H 1 <0> 0.4282 19 H5 -2.4884 1.0090 0.0210 H 1 <0> 0.1749 @BOND 1 1 5 2 2 1 2 1 3 1 15 1 4 2 3 2 5 2 16 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 17 1 10 6 8 2 11 6 7 1 12 7 18 1 13 8 19 1 14 8 9 1 15 9 11 1 16 9 10 2 17 11 12 1 18 11 13 1 19 11 14 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES [(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-oxo-hexyl] dihydrogen phosphate @ATOM 1 C1 1.3102 1.5483 2.4965 C.3 1 <0> 0.1285 2 C2 2.0636 1.1140 1.2377 C.3 1 <0> 0.1290 3 H1 2.2347 0.0274 1.2303 H 1 <0> 0.0808 4 C3 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1017 5 H2 1.1154 2.6484 0.0058 H 1 <0> 0.0815 6 C4 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0451 7 H3 3.0300 1.6018 -1.3261 H 1 <0> 0.0913 8 C5 1.2162 1.4589 -2.4784 C.2 1 <0> 0.3162 9 O1 0.5678 0.5972 -3.0218 O.2 1 <0> -0.4079 10 C6 1.2018 2.8659 -3.0181 C.3 1 <0> 0.0293 11 O2 0.3546 2.9267 -4.1673 O.3 1 <0> -0.5850 12 O3 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5596 13 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5736 14 O5 3.3610 1.7129 1.2285 O.3 1 <0> -0.5673 15 O6 1.9738 1.0305 3.6513 O.3 1 <0> -0.7262 16 P1 1.4542 1.2923 5.1524 P.3 1 <0> 2.2048 17 O7 1.3236 2.7485 5.3824 O.2 1 <0> -1.0985 18 O8 0.0214 0.5864 5.3551 O.3 1 <0> -0.9448 19 O9 2.5092 0.6759 6.2007 O.3 1 <0> -1.0997 20 H4 1.2865 2.6468 2.5489 H 1 <0> 0.0590 21 H5 0.2814 1.1607 2.4602 H 1 <0> 0.0684 22 H6 0.8219 3.5509 -2.2458 H 1 <0> 0.0818 23 H7 2.2234 3.1611 -3.2997 H 1 <0> 0.0807 24 H8 0.2186 3.8791 -4.7006 H 1 <0> 0.4166 25 H9 2.8065 -0.7786 -2.0375 H 1 <0> 0.4104 26 H10 -0.7178 1.1692 -0.8099 H 1 <0> 0.4021 27 H11 4.0521 1.5154 0.3958 H 1 <0> 0.3892 28 H12 -0.4945 0.6572 6.3241 H 1 <0> 0.4461 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 28 1 @MOLECULE ZINC12495027 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3192 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2037 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5289 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6517 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5032 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6131 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4985 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8221 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2828 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1062 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> -0.1859 12 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0815 13 H2 6.2864 0.7214 0.9741 H 1 <0> 0.0874 14 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0895 15 H3 5.9566 3.0441 -0.9339 H 1 <0> 0.0932 16 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3334 17 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1432 18 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7660 19 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2976 20 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1084 21 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1046 22 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0893 23 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.2774 24 O7 8.7888 0.0601 -7.1217 O.2 1 <0> -1.1134 25 O8 7.4891 2.1292 -7.9383 O.3 1 <0> -0.9094 26 O9 9.6692 2.3629 -6.5857 O.3 1 <0> -1.1138 27 O10 6.6574 2.7129 1.4379 O.3 1 <0> -0.5523 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1518 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1728 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4107 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4106 32 H8 4.2766 2.5821 1.9942 H 1 <0> 0.0897 33 H9 4.0926 0.8265 1.6864 H 1 <0> 0.0942 34 H10 7.8006 1.3032 -1.0742 H 1 <0> 0.0745 35 H11 6.5461 0.0768 -1.3746 H 1 <0> 0.0642 36 H12 6.6942 2.6209 2.3999 H 1 <0> 0.3773 37 H13 7.9308 2.1604 -8.7980 H 1 <0> 0.4045 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 25 37 1 38 27 36 1 @MOLECULE ZINC19796006 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2005 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3428 3 C3 1.3172 -0.7397 -0.0145 C.3 1 <0> -0.2285 4 C4 1.0620 -2.2249 -0.0200 C.2 1 <0> 0.3405 5 O1 -0.0710 -2.6429 -0.0115 O.2 1 <0> -0.4266 6 C5 2.2205 -3.1885 -0.0363 C.3 1 <0> -0.1403 7 C6 1.6902 -4.6237 -0.0389 C.3 1 <0> -0.1748 8 C7 2.8488 -5.5873 -0.0551 C.2 1 <0> 0.4901 9 O2 3.9926 -5.1653 -0.0638 O.co2 1 <0> -0.7016 10 O3 2.6423 -6.7889 -0.0596 O.co2 1 <0> -0.7032 11 O4 -1.0354 -0.6220 0.0086 O.2 1 <0> -0.4240 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0805 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0887 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0887 15 H4 1.8766 -0.4639 -0.9084 H 1 <0> 0.1276 16 H5 2.8199 -3.0210 -0.9311 H 1 <0> 0.0952 17 H6 2.8369 -3.0306 0.8487 H 1 <0> 0.0952 18 H7 1.0908 -4.7912 0.8559 H 1 <0> 0.0613 19 H8 1.0738 -4.7816 -0.9239 H 1 <0> 0.0613 20 H9 1.8936 -0.4734 0.8715 H 1 <0> 0.1276 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 11 2 7 3 4 1 8 3 15 1 9 3 20 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 16 1 14 6 17 1 15 7 8 1 16 7 18 1 17 7 19 1 18 8 9 2 19 8 10 1 @MOLECULE ZINC35000846 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3728 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4928 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4210 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2598 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.1041 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5791 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5213 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6470 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4354 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2458 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4397 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.3061 13 H2 0.4111 -2.8789 -0.6151 H 1 <0> 0.1297 14 C7 -0.0166 -3.4999 1.4325 C.3 1 <0> 0.0354 15 H3 -0.8526 -3.4201 2.1274 H 1 <0> 0.0882 16 C8 0.4251 -4.9783 1.2556 C.3 1 <0> 0.0508 17 H4 0.3060 -5.5328 2.1864 H 1 <0> 0.0934 18 C9 -0.5604 -5.4884 0.1823 C.3 1 <0> 0.0862 19 H5 -1.3822 -6.0228 0.6589 H 1 <0> 0.1146 20 O2 -1.0648 -4.3457 -0.5217 O.3 1 <0> -0.3383 21 C10 0.1676 -6.4177 -0.7910 C.3 1 <0> 0.1349 22 O3 -0.7733 -6.9765 -1.7100 O.3 1 <0> -0.7664 23 P1 -0.3549 -8.0026 -2.8780 P.3 1 <0> 2.2899 24 O4 0.7554 -7.3698 -3.7461 O.2 1 <0> -1.0997 25 O5 0.1674 -9.3136 -2.2490 O.3 1 <0> -1.1123 26 O6 -1.6379 -8.3222 -3.7966 O.3 1 <0> -1.0982 27 P2 -1.8357 -8.9909 -5.2477 P.3 1 <0> 2.3541 28 O7 -0.7196 -8.5010 -6.1971 O.2 1 <0> -1.1054 29 O8 -1.7648 -10.5290 -5.1200 O.3 1 <0> -1.1160 30 O9 -3.2706 -8.5674 -5.8427 O.3 1 <0> -1.0986 31 P3 -3.9365 -8.6292 -7.3072 P.3 1 <0> 2.2761 32 O10 -3.6477 -10.0057 -7.9466 O.2 1 <0> -1.1171 33 O11 -5.5278 -8.4186 -7.1826 O.3 1 <0> -0.9089 34 O12 -3.3372 -7.5141 -8.1929 O.3 1 <0> -1.1166 35 O13 1.7741 -5.0538 0.7902 O.3 1 <0> -0.5257 36 O14 1.0772 -2.6813 1.8516 O.3 1 <0> -0.5309 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2151 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2292 39 H8 0.9197 -5.8515 -1.3404 H 1 <0> 0.0686 40 H9 0.6518 -7.2199 -0.2341 H 1 <0> 0.0674 41 H10 2.4211 -4.6655 1.3949 H 1 <0> 0.3771 42 H11 1.3852 -2.8659 2.7494 H 1 <0> 0.3795 43 H12 -5.9954 -8.4440 -8.0286 H 1 <0> 0.3997 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 33 43 1 44 35 41 1 45 36 42 1 @MOLECULE ZINC04430890 14 15 0 0 0 SMALL USER_CHARGES 8-chloro-3,9-dihydropurine-2,6-dione @ATOM 1 C1 2.0653 0.7646 -0.0136 C.2 1 <0> -0.2417 2 C2 1.3039 -0.3974 -0.0125 C.2 1 <0> 0.3600 3 N1 1.9410 -1.6171 -0.0250 N.2 1 <0> -0.6403 4 C3 3.2835 -1.6923 -0.0390 C.2 1 <0> 0.6499 5 O1 3.8098 -2.7885 -0.0505 O.3 1 <0> -0.6073 6 N2 4.0637 -0.5986 -0.0406 N.am 1 <0> -0.6874 7 H1 5.1586 -0.7041 -0.0518 H 1 <0> 0.4200 8 C4 3.5233 0.6391 -0.0286 C.2 1 <0> 0.5943 9 O2 4.2332 1.6282 -0.0297 O.2 1 <0> -0.5856 10 N3 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4932 11 C5 -0.0164 1.3609 0.0100 C.2 1 <0> 0.2610 12 N4 1.2056 1.8128 0.0006 N.pl3 1 <0> -0.4914 13 Cl1 -1.4476 2.3433 0.0296 Cl 1 <0> 0.0213 14 H2 1.3911 2.8970 0.0048 H 1 <0> 0.4405 @BOND 1 1 8 1 2 1 12 1 3 1 2 2 4 2 10 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 6 1 9 6 7 1 10 6 8 am 11 8 9 2 12 10 11 2 13 11 12 1 14 11 13 1 15 12 14 1 @MOLECULE ZINC03875543 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5599 1.5583 -0.4135 C.3 1 <0> -0.2043 2 C2 0.3407 0.0758 -0.2546 C.2 1 <0> 0.3478 3 O1 0.2420 -0.4051 0.8487 O.2 1 <0> -0.4469 4 C3 0.2446 -0.8065 -1.4725 C.3 1 <0> -0.1624 5 C4 0.0229 -2.2561 -1.0359 C.3 1 <0> 0.0401 6 H1 0.7769 -2.5329 -0.2990 H 1 <0> 0.0966 7 C5 -1.3488 -2.3931 -0.4269 C.ar 1 <0> -0.0646 8 C6 -2.4665 -2.0221 -1.1508 C.ar 1 <0> -0.1206 9 C7 -3.7247 -2.1477 -0.5922 C.ar 1 <0> -0.1260 10 C8 -3.8653 -2.6448 0.6900 C.ar 1 <0> -0.1240 11 C9 -2.7476 -3.0167 1.4135 C.ar 1 <0> -0.1217 12 C10 -1.4897 -2.8950 0.8533 C.ar 1 <0> -0.0837 13 C11 0.1338 -3.1640 -2.2335 C.2 1 <0> -0.3142 14 C12 0.3635 -4.5449 -2.0587 C.2 1 <0> 0.4367 15 O2 0.4765 -5.0336 -0.9463 O.2 1 <0> -0.4594 16 C13 0.4613 -5.3757 -3.2762 C.ar 1 <0> -0.2142 17 C14 0.6862 -6.7488 -3.2010 C.ar 1 <0> -0.0309 18 C15 0.7705 -7.4884 -4.3607 C.ar 1 <0> -0.1427 19 C16 0.6330 -6.8712 -5.5953 C.ar 1 <0> -0.0593 20 C17 0.4102 -5.5134 -5.6820 C.ar 1 <0> -0.1364 21 C18 0.3216 -4.7504 -4.5242 C.ar 1 <0> 0.1501 22 O3 0.1030 -3.4199 -4.5859 O.3 1 <0> -0.2577 23 C19 0.0076 -2.6589 -3.4884 C.2 1 <0> 0.3549 24 O4 -0.2179 -1.3361 -3.6348 O.3 1 <0> -0.4061 25 H2 1.6295 1.7682 -0.4252 H 1 <0> 0.0939 26 H3 0.1137 1.8932 -1.3499 H 1 <0> 0.0830 27 H4 0.0952 2.0857 0.4195 H 1 <0> 0.0836 28 H5 -0.5916 -0.4816 -2.0915 H 1 <0> 0.1220 29 H6 1.1693 -0.7370 -2.0454 H 1 <0> 0.1020 30 H7 -2.3567 -1.6337 -2.1525 H 1 <0> 0.1148 31 H8 -4.5979 -1.8572 -1.1575 H 1 <0> 0.1178 32 H9 -4.8482 -2.7423 1.1266 H 1 <0> 0.1185 33 H10 -2.8573 -3.4047 2.4154 H 1 <0> 0.1199 34 H11 -0.6167 -3.1890 1.4172 H 1 <0> 0.1214 35 H12 0.7941 -7.2302 -2.2403 H 1 <0> 0.1447 36 H13 0.9447 -8.5529 -4.3081 H 1 <0> 0.1387 37 H14 0.7015 -7.4603 -6.4979 H 1 <0> 0.1432 38 H15 0.3051 -5.0433 -6.6486 H 1 <0> 0.1442 39 H16 -0.2963 -1.0500 -4.5551 H 1 <0> 0.4012 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 28 1 9 4 29 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 ar 22 11 33 1 23 12 34 1 24 13 23 2 25 13 14 1 26 14 15 2 27 14 16 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 35 1 32 18 19 ar 33 18 36 1 34 19 20 ar 35 19 37 1 36 20 21 ar 37 20 38 1 38 21 22 1 39 22 23 1 40 23 24 1 41 24 39 1 @MOLECULE ZINC00291740 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1427 1.1404 0.0397 C.ar 1 <0> -0.1383 2 C2 0.9928 1.9257 0.1085 C.ar 1 <0> -0.1199 3 C3 2.2431 1.3367 0.0835 C.ar 1 <0> -0.1199 4 C4 2.3579 -0.0377 -0.0098 C.ar 1 <0> -0.0656 5 C5 1.2224 -0.8231 -0.0777 C.ar 1 <0> -0.1239 6 C6 -0.0279 -0.2340 -0.0541 C.ar 1 <0> -0.1208 7 C7 3.7210 -0.6797 -0.0381 C.3 1 <0> -0.0574 8 C8 4.2327 -0.8535 1.3933 C.3 1 <0> -0.1415 9 H1 4.2038 0.1065 1.9086 H 1 <0> 0.0717 10 C9 3.3458 -1.8566 2.1337 C.3 1 <0> -0.0847 11 C10 3.7733 -1.9359 3.5766 C.2 1 <0> 0.4507 12 O1 4.6931 -1.2596 3.9722 O.2 1 <0> -0.4502 13 O2 3.1324 -2.7580 4.4223 O.3 1 <0> -0.5295 14 C11 5.6502 -1.3641 1.3616 C.2 1 <0> 0.4917 15 O3 6.2243 -1.5033 0.2950 O.co2 1 <0> -0.7023 16 O4 6.2229 -1.6380 2.4025 O.co2 1 <0> -0.6707 17 H2 -1.1196 1.6002 0.0638 H 1 <0> 0.1146 18 H3 0.9030 2.9995 0.1815 H 1 <0> 0.1164 19 H4 3.1302 1.9504 0.1366 H 1 <0> 0.1209 20 H5 1.3122 -1.8969 -0.1510 H 1 <0> 0.1209 21 H6 -0.9150 -0.8476 -0.1075 H 1 <0> 0.1167 22 H7 3.6535 -1.6547 -0.5207 H 1 <0> 0.0699 23 H8 4.4100 -0.0452 -0.5956 H 1 <0> 0.0811 24 H9 2.3067 -1.5317 2.0800 H 1 <0> 0.0863 25 H10 3.4437 -2.8388 1.6712 H 1 <0> 0.0903 26 H11 3.4775 -2.7402 5.3254 H 1 <0> 0.3937 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 20 1 12 6 21 1 13 7 8 1 14 7 22 1 15 7 23 1 16 8 9 1 17 8 10 1 18 8 14 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 13 1 24 13 26 1 25 14 15 2 26 14 16 1 @MOLECULE ZINC08215755 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2443 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4302 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1416 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3000 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4447 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2938 7 H1 -2.6529 3.2600 -0.5392 H 1 <0> 0.1112 8 C5 -1.9607 3.6214 1.4948 C.3 1 <0> -0.1880 9 C6 -1.4636 5.0843 1.4860 C.3 1 <0> 0.0787 10 H2 -0.6292 5.2083 2.1763 H 1 <0> 0.0886 11 C7 -1.0007 5.3147 0.0304 C.3 1 <0> 0.0854 12 H3 -1.8004 5.7689 -0.5547 H 1 <0> 0.1000 13 O1 -0.6971 3.9955 -0.4757 O.3 1 <0> -0.3410 14 C8 0.2472 6.1996 0.0020 C.3 1 <0> 0.1419 15 O2 0.5903 6.4959 -1.3531 O.3 1 <0> -0.7629 16 P1 1.8543 7.4070 -1.7585 P.3 1 <0> 2.2882 17 O3 1.7562 8.7722 -1.0417 O.2 1 <0> -1.0996 18 O4 3.1588 6.6957 -1.3351 O.3 1 <0> -1.1088 19 O5 1.8612 7.6368 -3.3520 O.3 1 <0> -1.0978 20 P2 2.6292 8.6582 -4.3314 P.3 1 <0> 2.3537 21 O6 2.6779 10.0582 -3.6797 O.2 1 <0> -1.1053 22 O7 4.0688 8.1534 -4.5756 O.3 1 <0> -1.1152 23 O8 1.8461 8.7467 -5.7353 O.3 1 <0> -1.0985 24 P3 1.8952 9.7655 -6.9810 P.3 1 <0> 2.2762 25 O9 3.3669 10.0651 -7.3436 O.2 1 <0> -1.1171 26 O10 1.1552 9.1012 -8.2471 O.3 1 <0> -0.9090 27 O11 1.1809 11.0811 -6.5989 O.3 1 <0> -1.1167 28 O12 -2.5275 5.9767 1.8232 O.3 1 <0> -0.5473 29 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5698 30 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4276 31 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6432 32 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6573 33 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5980 34 O13 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5162 35 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8241 36 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2307 37 H6 -3.0186 3.5791 1.7540 H 1 <0> 0.0973 38 H7 -1.3720 3.0221 2.1894 H 1 <0> 0.0892 39 H8 0.0468 7.1276 0.5374 H 1 <0> 0.0780 40 H9 1.0749 5.6758 0.4802 H 1 <0> 0.0607 41 H10 -2.8949 5.8348 2.7064 H 1 <0> 0.3773 42 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4130 43 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4145 44 H13 1.1465 9.6607 -9.0358 H 1 <0> 0.3996 @BOND 1 1 2 2 2 1 36 1 3 1 5 1 4 2 3 1 5 3 33 1 6 3 4 2 7 4 5 1 8 4 29 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 37 1 15 8 38 1 16 9 10 1 17 9 11 1 18 9 28 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 39 1 24 14 40 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 44 1 38 28 41 1 39 29 31 2 40 30 35 1 41 31 35 1 42 31 32 1 43 32 33 am 44 32 43 1 45 33 34 2 46 35 42 1 @MOLECULE ZINC12859773 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1008 1.1721 -0.0671 C.3 1 <0> 0.0759 2 N1 -0.1584 -0.2608 -0.2281 N.pl3 1 <0> -0.5627 3 C2 -0.4147 -1.0955 0.9482 C.3 1 <0> 0.0549 4 C3 -0.1611 -0.8244 -1.4881 C.cat 1 <0> 0.7119 5 N2 0.0748 -0.0561 -2.5708 N.2 1 <0> -0.6554 6 C4 0.8668 -0.4944 -3.5310 C.2 1 <0> 0.7231 7 N3 1.5503 -1.6671 -3.3710 N.pl3 1 <0> -0.8679 8 N4 1.0036 0.2244 -4.6855 N.pl3 1 <0> -0.7910 9 N5 -0.3929 -2.1057 -1.6321 N.pl3 1 <0> -0.8088 10 H1 1.1713 1.3360 0.0562 H 1 <0> 0.0780 11 H2 -0.2491 1.7061 -0.9506 H 1 <0> 0.1006 12 H3 -0.4269 1.5401 0.8127 H 1 <0> 0.0943 13 H4 -1.4845 -1.1112 1.1565 H 1 <0> 0.0872 14 H5 -0.0671 -2.1106 0.7561 H 1 <0> 0.0808 15 H6 0.1168 -0.6859 1.8072 H 1 <0> 0.1096 16 H7 0.5185 1.0567 -4.7990 H 1 <0> 0.4396 17 H8 1.5858 -0.0978 -5.3913 H 1 <0> 0.4288 18 H9 -0.3754 -2.5054 -2.5157 H 1 <0> 0.4332 19 H10 1.5414 -2.1206 -2.5136 H 1 <0> 0.4201 20 H11 2.0444 -2.0459 -4.1149 H 1 <0> 0.4232 21 H12 -0.5820 -2.6546 -0.8551 H 1 <0> 0.4249 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 4 1 7 3 13 1 8 3 14 1 9 3 15 1 10 4 5 1 11 4 9 2 12 5 6 2 13 6 7 1 14 6 8 1 15 7 19 1 16 7 20 1 17 8 16 1 18 8 17 1 19 9 18 1 20 9 21 1 @MOLECULE ZINC59066237 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1303 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0900 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1221 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0999 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0781 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0744 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.2124 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0882 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5740 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4272 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.1591 12 H2 -0.1374 -3.1273 0.7001 H 1 <0> 0.1648 13 N2 1.4041 -4.5346 0.2619 N.4 1 <0> -0.4976 14 C10 0.8050 -5.6922 -0.4277 C.3 1 <0> -0.0606 15 H3 -0.1482 -5.9432 0.0376 H 1 <0> 0.1493 16 C11 0.5760 -5.3165 -1.9225 C.3 1 <0> -0.0546 17 S1 -0.0134 -3.5755 -1.7055 S.3 1 <0> -0.2264 18 C12 1.7378 -6.8725 -0.3410 C.2 1 <0> 0.5013 19 O1 1.3565 -7.9777 -0.6871 O.co2 1 <0> -0.6204 20 O2 2.8739 -6.7224 0.0752 O.co2 1 <0> -0.6642 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1293 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1321 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1272 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1244 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1746 26 H9 2.3604 -4.4301 -0.0426 H 1 <0> 0.4271 27 H10 1.5057 -5.3564 -2.4901 H 1 <0> 0.1190 28 H11 -0.1923 -5.9418 -2.3772 H 1 <0> 0.1488 29 H12 1.3946 -4.7041 1.2565 H 1 <0> 0.4331 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 13 29 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 1 28 16 27 1 29 16 28 1 30 18 19 2 31 18 20 1 @MOLECULE ZINC59066240 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1314 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0878 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1249 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.1006 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0800 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0700 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.2057 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0815 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5763 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4265 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.1628 12 H2 0.1983 -3.4042 -0.9970 H 1 <0> 0.1644 13 N2 1.3677 -4.5122 0.4014 N.4 1 <0> -0.4935 14 C10 0.6229 -5.4137 1.2709 C.3 1 <0> -0.0687 15 H3 1.1896 -5.5534 2.1915 H 1 <0> 0.1471 16 C11 -0.7977 -4.9193 1.6385 C.3 1 <0> -0.0471 17 S1 -0.6049 -3.1102 1.3088 S.3 1 <0> -0.2129 18 C12 0.4974 -6.7481 0.5818 C.2 1 <0> 0.4941 19 O1 0.0720 -7.7128 1.1941 O.co2 1 <0> -0.6200 20 O2 0.8214 -6.8629 -0.5879 O.co2 1 <0> -0.6583 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1297 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1322 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1269 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1282 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1744 26 H9 1.6291 -5.0228 -0.4287 H 1 <0> 0.4295 27 H10 -1.5516 -5.3616 0.9873 H 1 <0> 0.1197 28 H11 -1.0237 -5.1089 2.6878 H 1 <0> 0.1453 29 H12 2.2144 -4.2439 0.8802 H 1 <0> 0.4139 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 13 29 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 1 28 16 27 1 29 16 28 1 30 18 19 2 31 18 20 1 @MOLECULE ZINC59066244 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1300 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0889 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1228 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.1006 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0801 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0736 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.2075 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0848 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5742 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4270 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.1570 12 H2 -0.1367 -3.1256 0.7006 H 1 <0> 0.1639 13 N2 1.4020 -4.5260 0.2679 N.4 1 <0> -0.4975 14 C10 1.4870 -5.4870 -0.8336 C.3 1 <0> -0.0629 15 H3 2.3715 -5.2693 -1.4323 H 1 <0> 0.1433 16 C11 0.2226 -5.4043 -1.7383 C.3 1 <0> -0.0530 17 S1 -0.0190 -3.5673 -1.7066 S.3 1 <0> -0.2188 18 C12 1.6008 -6.8798 -0.2694 C.2 1 <0> 0.4971 19 O1 1.0886 -7.1462 0.8045 O.co2 1 <0> -0.6560 20 O2 2.2051 -7.7401 -0.8867 O.co2 1 <0> -0.6207 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1299 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1325 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1273 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1259 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1720 26 H9 2.3408 -4.2819 0.5456 H 1 <0> 0.4190 27 H10 0.4263 -5.7655 -2.7463 H 1 <0> 0.1492 28 H11 -0.6244 -5.9258 -1.2924 H 1 <0> 0.1212 29 H12 0.9537 -4.9814 1.0488 H 1 <0> 0.4353 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 13 29 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 1 28 16 27 1 29 16 28 1 30 18 19 2 31 18 20 1 @MOLECULE ZINC59066246 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3620 0.0095 C.ar 1 <0> -0.1313 2 C2 1.1697 2.0834 0.0021 C.ar 1 <0> -0.0890 3 C3 2.3856 1.4362 -0.0134 C.ar 1 <0> -0.1238 4 C4 2.4281 0.0456 -0.0212 C.ar 1 <0> 0.0994 5 C5 1.2234 -0.6807 -0.0132 C.ar 1 <0> -0.0778 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0706 7 C7 1.6036 -2.0953 -0.0245 C.2 1 <0> -0.2129 8 C8 2.9451 -2.1410 -0.0380 C.2 1 <0> 0.0883 9 N1 3.4551 -0.8713 -0.0363 N.pl3 1 <0> -0.5764 10 H1 4.3995 -0.6501 -0.0442 H 1 <0> 0.4267 11 C9 0.6664 -3.2754 -0.0210 C.3 1 <0> 0.1602 12 H2 0.1971 -3.4061 -0.9961 H 1 <0> 0.1648 13 N2 1.3672 -4.5216 0.4136 N.4 1 <0> -0.5003 14 C10 0.3847 -5.5203 0.8742 C.3 1 <0> -0.0598 15 H3 -0.1666 -5.9058 0.0165 H 1 <0> 0.1449 16 C11 -0.6093 -4.8761 1.8757 C.3 1 <0> -0.0631 17 S1 -0.5974 -3.1207 1.3131 S.3 1 <0> -0.2106 18 C12 1.1081 -6.6551 1.5524 C.2 1 <0> 0.4976 19 O1 2.1611 -6.4477 2.1309 O.co2 1 <0> -0.6583 20 O2 0.6403 -7.7806 1.5227 O.co2 1 <0> -0.6235 21 H4 -0.9613 1.8849 0.0259 H 1 <0> 0.1292 22 H5 1.1388 3.1630 0.0081 H 1 <0> 0.1320 23 H6 3.3028 2.0064 -0.0198 H 1 <0> 0.1268 24 H7 -0.9246 -0.5587 0.0082 H 1 <0> 0.1261 25 H8 3.5346 -3.0459 -0.0490 H 1 <0> 0.1748 26 H9 1.8894 -4.8996 -0.3626 H 1 <0> 0.4271 27 H10 -1.6034 -5.3121 1.7766 H 1 <0> 0.1378 28 H11 -0.2455 -4.9627 2.8995 H 1 <0> 0.1260 29 H12 2.0007 -4.3033 1.1679 H 1 <0> 0.4357 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 25 1 17 9 10 1 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 26 1 23 13 29 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 1 28 16 27 1 29 16 28 1 30 18 19 2 31 18 20 1 @MOLECULE ZINC26751316 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0972 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0514 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1071 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0539 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1016 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0473 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1717 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0544 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1641 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1692 11 H5 1.9499 1.2543 0.8802 H 1 <0> 0.0405 12 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7194 13 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1628 14 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1825 15 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2227 16 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1974 17 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7184 18 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1966 19 O6 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2062 20 O7 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2195 21 O8 4.8488 4.8322 -0.9373 O.3 1 <0> -1.2068 22 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7216 23 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2044 24 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1350 25 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.0851 26 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8882 27 O13 -1.4407 3.5824 0.1175 O.3 1 <0> -0.5237 28 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7604 29 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1500 30 O15 -1.7276 -1.1169 2.6053 O.2 1 <0> -1.1947 31 O16 -2.6768 0.9397 3.7946 O.3 1 <0> -1.1991 32 O17 -4.0998 -0.3163 2.0791 O.3 1 <0> -1.1931 33 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5207 34 H6 0.8747 3.5063 -0.8775 H 1 <0> 0.0594 35 H7 1.3919 8.0951 2.8613 H 1 <0> 0.3814 36 H8 -2.3589 3.2850 0.0586 H 1 <0> 0.3445 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3372 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 33 1 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 22 1 14 9 10 1 15 9 17 1 16 9 34 1 17 10 11 1 18 10 12 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 17 18 1 24 18 19 2 25 18 20 1 26 18 21 1 27 22 23 1 28 23 24 2 29 23 25 1 30 23 26 1 31 26 35 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 33 37 1 @MOLECULE ZINC26752517 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0918 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0857 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1921 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0352 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1862 6 H3 -0.4990 1.4239 3.4031 H 1 <0> 0.0309 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0695 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0244 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1445 10 H5 3.1853 1.4858 1.2289 H 1 <0> 0.0269 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1430 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0217 13 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7262 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1749 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2104 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.2124 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1981 18 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.6870 19 P2 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1681 20 O6 4.4259 -0.7339 -0.0049 O.2 1 <0> -1.1977 21 O7 4.3314 -0.9362 2.5437 O.3 1 <0> -1.2197 22 O8 3.2000 -2.7013 1.0776 O.3 1 <0> -1.1990 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.5119 24 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.6853 25 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1721 26 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.2143 27 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.2121 28 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.1940 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7193 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2283 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1368 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1184 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8816 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5571 35 H7 3.0559 1.4261 3.7121 H 1 <0> 0.3452 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3793 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3617 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 35 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 30 1 33 30 31 2 34 30 32 1 35 30 33 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC13540152 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0858 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0671 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1882 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0476 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1766 6 H3 -0.4990 1.4239 3.4031 H 1 <0> 0.0470 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0811 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0348 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1370 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0636 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1411 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0334 13 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.7329 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1713 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2166 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1853 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.2032 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7427 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1695 20 O6 4.7163 -0.3578 2.4144 O.2 1 <0> -1.2102 21 O7 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.1856 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.2067 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.5265 24 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7272 25 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1699 26 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.2041 27 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.2008 28 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.2014 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7209 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2254 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1335 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1153 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8826 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5485 35 H7 3.0559 1.4261 3.7121 H 1 <0> 0.3593 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3809 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3643 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 35 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 30 1 33 30 31 2 34 30 32 1 35 30 33 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC13508043 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0792 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0423 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1896 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0746 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1821 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0376 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0889 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0620 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1353 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0337 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1363 12 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0449 13 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.7299 14 P1 2.0553 3.9365 -1.1659 P.3 1 <0> 2.1620 15 O2 3.5567 3.5317 -1.3563 O.2 1 <0> -1.1836 16 O3 1.2754 3.6941 -2.5029 O.3 1 <0> -1.2110 17 O4 1.9681 5.4518 -0.7777 O.3 1 <0> -1.2035 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7277 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1708 20 O6 4.7163 -0.3578 2.4144 O.2 1 <0> -1.2055 21 O7 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.2111 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.1964 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.5335 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7320 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1739 26 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2053 27 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2042 28 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2021 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7348 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2108 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1030 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1153 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8902 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5245 35 H7 3.0559 1.4261 3.7121 H 1 <0> 0.3573 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3805 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3516 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 35 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 30 1 33 30 31 2 34 30 32 1 35 30 33 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC12494942 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0811 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0500 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1865 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0562 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1748 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0488 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0837 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0437 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1314 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0439 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1345 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0448 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7340 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1678 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2139 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1827 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.2016 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7343 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1680 20 O6 4.7163 -0.3578 2.4144 O.2 1 <0> -1.2122 21 O7 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.1846 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.2021 23 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.5252 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7329 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1705 26 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.2029 27 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2019 28 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.2007 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7281 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2158 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1052 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1184 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8881 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5387 35 H7 3.0559 1.4261 3.7121 H 1 <0> 0.3595 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3816 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3648 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 35 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 30 1 33 30 31 2 34 30 32 1 35 30 33 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC03830897 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0670 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1690 3 C3 0.8250 -0.4964 -1.1902 C.3 1 <0> 0.0676 4 O1 2.1270 0.0909 -1.1453 O.3 1 <0> -0.5324 5 O2 0.5895 -0.4792 1.2150 O.3 1 <0> -0.7365 6 P1 -0.1934 -1.4244 2.2569 P.3 1 <0> 2.2037 7 O3 -0.7142 -2.6799 1.5224 O.2 1 <0> -1.1100 8 O4 0.8090 -1.8694 3.4356 O.3 1 <0> -0.8949 9 O5 -1.3857 -0.6490 2.8603 O.3 1 <0> -1.1078 10 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5324 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0470 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0525 13 H3 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0828 14 H4 0.9143 -1.5819 -1.1466 H 1 <0> 0.0513 15 H5 0.3288 -0.2096 -2.1174 H 1 <0> 0.0472 16 H6 2.7047 -0.1774 -1.8729 H 1 <0> 0.3564 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3565 18 H8 0.4038 -2.4420 4.1013 H 1 <0> 0.4132 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 5 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 16 1 12 5 6 1 13 6 7 2 14 6 8 1 15 6 9 1 16 8 18 1 17 10 17 1 @MOLECULE ZINC03830896 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0449 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1029 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1103 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.1091 5 O1 -1.4023 -1.9562 -0.2379 O.3 1 <0> -0.7507 6 P1 -2.7344 -2.8491 -0.3804 P.3 1 <0> 2.2127 7 O2 -3.5717 -2.3380 -1.5741 O.2 1 <0> -1.1097 8 O3 -2.3260 -4.3862 -0.6304 O.3 1 <0> -0.8961 9 O4 -3.5674 -2.7419 0.9163 O.3 1 <0> -1.1071 10 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5462 11 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5635 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0595 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0525 14 H4 -1.9910 -0.2570 0.7794 H 1 <0> 0.0570 15 H5 -1.9069 -0.0999 -0.9916 H 1 <0> 0.0640 16 H6 0.1188 -0.2046 2.0138 H 1 <0> 0.3700 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3757 18 H8 -3.0807 -4.9832 -0.7259 H 1 <0> 0.4147 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 6 7 2 13 6 8 1 14 6 9 1 15 8 18 1 16 10 16 1 17 11 17 1 @MOLECULE ZINC03830895 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0450 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1028 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1107 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.1091 5 O1 -1.3977 -1.9588 0.2477 O.3 1 <0> -0.7507 6 P1 -2.7269 -2.8533 0.4061 P.3 1 <0> 2.2127 7 O2 -3.6993 -2.5404 -0.7531 O.2 1 <0> -1.1095 8 O3 -2.3314 -4.4135 0.3685 O.3 1 <0> -0.8959 9 O4 -3.4096 -2.5273 1.7532 O.3 1 <0> -1.1075 10 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5463 11 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5635 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0525 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0595 14 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0621 15 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0590 16 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3697 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3757 18 H8 -3.0851 -5.0126 0.4587 H 1 <0> 0.4146 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 6 7 2 13 6 8 1 14 6 9 1 15 8 18 1 16 10 16 1 17 11 17 1 @MOLECULE ZINC04095542 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0208 1.2418 0.5995 C.2 1 <0> -0.2849 2 C2 1.1610 1.9792 0.6209 C.2 1 <0> 0.1523 3 N1 2.2981 1.4852 0.0168 N.am 1 <0> -0.5116 4 C3 2.2982 0.2882 -0.5927 C.2 1 <0> 0.6777 5 O1 3.3222 -0.1102 -1.1135 O.2 1 <0> -0.5126 6 N2 1.1970 -0.4815 -0.6421 N.am 1 <0> -0.6625 7 H1 1.2298 -1.3414 -1.0897 H 1 <0> 0.4212 8 C4 0.0465 -0.0653 -0.0734 C.2 1 <0> 0.5489 9 O2 -0.9517 -0.7593 -0.1162 O.2 1 <0> -0.5392 10 C5 3.5281 2.2807 0.0399 C.3 1 <0> 0.2947 11 H2 3.2910 3.3445 0.0484 H 1 <0> 0.1707 12 C6 4.3848 1.9107 1.2710 C.3 1 <0> 0.0457 13 H3 4.1488 0.9026 1.6115 H 1 <0> 0.0623 14 C7 5.8383 1.9804 0.7516 C.3 1 <0> 0.0480 15 H4 6.3208 1.0066 0.8353 H 1 <0> 0.0784 16 C8 5.6878 2.3841 -0.7319 C.3 1 <0> 0.0897 17 H5 5.7836 3.4642 -0.8428 H 1 <0> 0.0925 18 O3 4.3561 1.9592 -1.0989 O.3 1 <0> -0.3317 19 C9 6.7338 1.6670 -1.5878 C.3 1 <0> 0.1519 20 O4 6.6540 2.1406 -2.9337 O.3 1 <0> -0.7529 21 P1 7.6108 1.6018 -4.1111 P.3 1 <0> 2.2157 22 O5 7.5016 0.0632 -4.1998 O.2 1 <0> -1.1104 23 O6 7.1575 2.2536 -5.5116 O.3 1 <0> -0.8954 24 O7 9.0732 1.9977 -3.8081 O.3 1 <0> -1.1113 25 O8 6.5798 2.9686 1.4696 O.3 1 <0> -0.5376 26 O9 4.1809 2.8543 2.3246 O.3 1 <0> -0.4901 27 C10 1.1830 3.3031 1.2870 C.2 1 <0> 0.5240 28 O10 0.1482 3.7848 1.7234 O.co2 1 <0> -0.6559 29 O11 2.2361 3.9129 1.3998 O.co2 1 <0> -0.6183 30 H6 -0.8816 1.6045 1.0692 H 1 <0> 0.1729 31 H7 7.7286 1.8683 -1.1902 H 1 <0> 0.0675 32 H8 6.5452 0.5936 -1.5685 H 1 <0> 0.0649 33 H9 6.6532 2.7934 2.4177 H 1 <0> 0.3720 34 H10 4.6950 2.6699 3.1226 H 1 <0> 0.3526 35 H11 7.6915 1.9728 -6.2673 H 1 <0> 0.4106 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 23 35 1 33 25 33 1 34 26 34 1 35 27 28 2 36 27 29 1 @MOLECULE ZINC03830890 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0777 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0657 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0910 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0876 5 H2 -1.8434 -0.2200 1.0951 H 1 <0> 0.0789 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.1236 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0771 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0467 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.1156 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2282 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.0938 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3788 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.5658 14 N1 -0.6536 -3.9606 -1.2920 N.3 1 <0> -0.8329 15 O3 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5451 16 O4 -2.2314 -0.0191 -0.9248 O.3 1 <0> -0.5518 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5625 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0559 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0634 20 H8 2.3611 -2.0508 -0.2487 H 1 <0> 0.3843 21 H9 -0.2230 -4.2689 -2.1508 H 1 <0> 0.3489 22 H10 -0.6008 -3.5476 1.1893 H 1 <0> 0.3851 23 H11 -2.2865 0.9461 -0.9437 H 1 <0> 0.3845 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3829 25 H13 -0.1555 -4.3161 -0.4898 H 1 <0> 0.3460 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 25 1 23 15 22 1 24 16 23 1 25 17 24 1 @MOLECULE ZINC03830889 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0812 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0715 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0803 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0844 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0796 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.1229 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0708 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0425 9 H4 -0.6525 -3.5961 1.2581 H 1 <0> 0.1065 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2300 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0580 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3914 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5394 14 N1 -1.5102 -2.0466 2.3893 N.3 1 <0> -0.8194 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5341 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5436 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5623 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0669 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0607 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3934 21 H9 -1.0799 -2.3279 3.2575 H 1 <0> 0.3527 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3822 23 H11 -2.0418 0.8545 -1.4541 H 1 <0> 0.3792 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3860 25 H13 -1.6429 -1.0468 2.3588 H 1 <0> 0.3416 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 25 1 23 15 22 1 24 16 23 1 25 17 24 1 @MOLECULE ZINC03830888 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0785 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0645 3 H1 0.6044 -0.3640 0.8361 H 1 <0> 0.0925 4 C3 -1.4274 -0.5348 0.1380 C.3 1 <0> 0.0906 5 H2 -2.0404 -0.1423 -0.6733 H 1 <0> 0.0768 6 C4 -1.4045 -2.0648 0.0683 C.3 1 <0> 0.1220 7 H3 -2.4246 -2.4470 0.1083 H 1 <0> 0.0753 8 C5 -0.7473 -2.4952 -1.2466 C.3 1 <0> 0.0423 9 H4 -1.3465 -2.1424 -2.0860 H 1 <0> 0.1102 10 C6 0.6560 -1.8888 -1.3292 C.3 1 <0> 0.2267 11 H5 1.1123 -2.1566 -2.2821 H 1 <0> 0.0967 12 O1 0.5657 -0.4663 -1.2271 O.3 1 <0> -0.3831 13 O2 1.4569 -2.3935 -0.2587 O.3 1 <0> -0.5624 14 N1 -0.6536 -3.9606 -1.2920 N.3 1 <0> -0.8298 15 O3 -0.6566 -2.5824 1.1705 O.3 1 <0> -0.5342 16 O4 -1.9732 -0.1208 1.3921 O.3 1 <0> -0.5435 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5623 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0557 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0620 20 H8 2.3611 -2.0508 -0.2487 H 1 <0> 0.3856 21 H9 -0.2230 -4.2689 -2.1508 H 1 <0> 0.3507 22 H10 -0.6008 -3.5476 1.1893 H 1 <0> 0.3755 23 H11 -2.0135 0.8386 1.5061 H 1 <0> 0.3775 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3829 25 H13 -0.1555 -4.3161 -0.4898 H 1 <0> 0.3495 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 25 1 23 15 22 1 24 16 23 1 25 17 24 1 @MOLECULE ZINC03830887 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4331 1.5054 0.3272 C.3 1 <0> 0.0817 2 C2 0.3017 -0.0145 0.2109 C.3 1 <0> 0.0738 3 H1 0.8868 -0.3659 -0.6389 H 1 <0> 0.0712 4 C3 -1.1694 -0.3855 0.0062 C.3 1 <0> 0.0954 5 H2 -1.5269 0.0448 -0.9293 H 1 <0> 0.0682 6 C4 -1.3003 -1.9107 -0.0491 C.3 1 <0> 0.1172 7 H3 -0.7487 -2.2932 -0.9079 H 1 <0> 0.0724 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0441 9 H4 -0.7622 -3.5965 1.1833 H 1 <0> 0.0463 10 C6 0.7303 -2.0555 1.3950 C.3 1 <0> 0.2768 11 H5 1.3211 -2.4338 0.5608 H 1 <0> 0.0533 12 O1 0.7843 -0.6276 1.4081 O.3 1 <0> -0.3737 13 O2 1.2580 -2.5638 2.6219 O.3 1 <0> -0.5418 14 N1 -1.5102 -2.0466 2.3893 N.3 1 <0> -0.8021 15 O3 -2.6787 -2.2682 -0.1684 O.3 1 <0> -0.5425 16 O4 -1.9458 0.1225 1.0930 O.3 1 <0> -0.5079 17 O5 1.8154 1.8597 0.4019 O.3 1 <0> -0.5641 18 H6 -0.0161 1.9769 -0.5469 H 1 <0> 0.0647 19 H7 -0.0786 1.8465 1.2272 H 1 <0> 0.0626 20 H8 2.1777 -2.3152 2.7875 H 1 <0> 0.3912 21 H9 -2.4660 -2.3634 2.3248 H 1 <0> 0.3436 22 H10 -2.8357 -3.2216 -0.2089 H 1 <0> 0.3774 23 H11 -1.9053 1.0838 1.1897 H 1 <0> 0.3630 24 H12 1.9742 2.8106 0.4774 H 1 <0> 0.3843 25 H13 -1.0890 -2.3425 3.2571 H 1 <0> 0.3450 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 25 1 23 15 22 1 24 16 23 1 25 17 24 1 @MOLECULE ZINC13518235 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3039 0.0092 C.cat 1 <0> 0.3781 2 N1 1.2470 1.7774 -0.0003 N.pl3 1 <0> -0.4738 3 C2 2.0885 0.6834 -0.0142 C.2 1 <0> -0.0837 4 C3 3.4837 0.5062 -0.0289 C.2 1 <0> 0.5498 5 N2 3.9843 -0.7242 -0.0407 N.2 1 <0> -0.5604 6 C4 3.1945 -1.7950 -0.0389 C.2 1 <0> 0.6745 7 O1 3.7002 -2.9051 -0.0500 O.2 1 <0> -0.4737 8 N3 1.8519 -1.6871 -0.0247 N.am 1 <0> -0.6193 9 H1 1.2997 -2.4845 -0.0231 H 1 <0> 0.4351 10 C5 1.2651 -0.4396 -0.0124 C.2 1 <0> 0.3646 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4908 12 N5 4.3222 1.5972 -0.0315 N.pl3 1 <0> -0.7902 13 H2 -0.9074 1.9130 0.0251 H 1 <0> 0.2878 14 H3 3.9518 2.4937 -0.0232 H 1 <0> 0.4185 15 H4 5.2838 1.4698 -0.0416 H 1 <0> 0.4360 16 H5 1.5134 2.7101 0.0022 H 1 <0> 0.4734 17 H6 -0.7839 -0.5725 0.0065 H 1 <0> 0.4741 @BOND 1 1 11 2 2 1 2 1 3 1 13 1 4 2 3 1 5 2 16 1 6 3 10 2 7 3 4 1 8 4 5 2 9 4 12 1 10 5 6 1 11 6 7 2 12 6 8 am 13 8 9 1 14 8 10 1 15 10 11 1 16 11 17 1 17 12 14 1 18 12 15 1 @MOLECULE ZINC38664847 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8099 1.1050 0.7786 C.3 1 <0> 0.0900 2 C2 -0.5133 -0.3954 0.7368 C.3 1 <0> 0.1122 3 H1 -0.0577 -0.6493 -0.2203 H 1 <0> 0.0735 4 C3 -1.8179 -1.1786 0.9051 C.3 1 <0> 0.0912 5 H2 -2.4865 -0.9554 0.0737 H 1 <0> 0.0698 6 C4 -1.5055 -2.6781 0.9225 C.3 1 <0> 0.0788 7 H3 -1.0742 -2.9718 -0.0344 H 1 <0> 0.0762 8 C5 -0.5050 -2.9670 2.0458 C.3 1 <0> 0.0668 9 H4 -0.2347 -4.0228 2.0303 H 1 <0> 0.0632 10 C6 0.7489 -2.1147 1.8335 C.3 1 <0> 0.2281 11 H5 1.2210 -2.3913 0.8908 H 1 <0> 0.0515 12 O1 0.3841 -0.7335 1.7963 O.3 1 <0> -0.3336 13 O2 1.6640 -2.3373 2.9082 O.3 1 <0> -0.3467 14 C7 2.9855 -1.8559 2.6554 C.3 1 <0> 0.2253 15 H6 3.3092 -2.1840 1.6677 H 1 <0> 0.0508 16 C8 3.9417 -2.4084 3.7157 C.3 1 <0> 0.0676 17 H7 3.9725 -3.4958 3.6472 H 1 <0> 0.0618 18 C9 5.3435 -1.8403 3.4737 C.3 1 <0> 0.0789 19 H8 5.7099 -2.1748 2.5032 H 1 <0> 0.0764 20 C10 5.2730 -0.3103 3.4952 C.3 1 <0> 0.0880 21 H9 6.2560 0.1028 3.2689 H 1 <0> 0.0737 22 C11 4.2654 0.1612 2.4434 C.3 1 <0> 0.1078 23 H10 4.6060 -0.1403 1.4529 H 1 <0> 0.0742 24 O3 2.9908 -0.4279 2.7087 O.3 1 <0> -0.3335 25 C12 4.1450 1.6854 2.4995 C.3 1 <0> 0.1554 26 O4 3.3104 2.1369 1.4310 O.3 1 <0> -0.7421 27 P1 3.0714 3.6950 1.1032 P.3 1 <0> 2.2202 28 O5 4.4349 4.3959 0.9118 O.2 1 <0> -1.1192 29 O6 2.2031 3.8326 -0.2456 O.3 1 <0> -0.8912 30 O7 2.3119 4.3571 2.2744 O.3 1 <0> -1.1087 31 O8 4.8561 0.1304 4.7890 O.3 1 <0> -0.5210 32 O9 6.2272 -2.2943 4.5008 O.3 1 <0> -0.5469 33 O10 3.4873 -2.0246 5.0150 O.3 1 <0> -0.5185 34 O11 -1.0957 -2.6438 3.3062 O.3 1 <0> -0.5204 35 O12 -2.7088 -3.4144 1.1506 O.3 1 <0> -0.5483 36 O13 -2.4436 -0.8056 2.1345 O.3 1 <0> -0.5229 37 O14 0.3928 1.8354 0.5293 O.3 1 <0> -0.5460 38 H11 -1.5489 1.3507 0.0160 H 1 <0> 0.0521 39 H12 -1.1994 1.3711 1.7612 H 1 <0> 0.0637 40 H13 3.7063 1.9804 3.4527 H 1 <0> 0.0718 41 H14 5.1344 2.1320 2.4012 H 1 <0> 0.0646 42 H15 5.4478 -0.1376 5.5054 H 1 <0> 0.3771 43 H16 6.3141 -3.2563 4.5480 H 1 <0> 0.3797 44 H17 2.6024 -2.3474 5.2335 H 1 <0> 0.3775 45 H18 -0.5167 -2.8025 4.0643 H 1 <0> 0.3793 46 H19 -2.5847 -4.3731 1.1740 H 1 <0> 0.3815 47 H20 -3.2774 -1.2642 2.3064 H 1 <0> 0.3778 48 H21 0.2946 2.7940 0.6096 H 1 <0> 0.3828 49 H22 2.0204 4.7463 -0.5042 H 1 <0> 0.4098 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 29 49 1 44 31 42 1 45 32 43 1 46 33 44 1 47 34 45 1 48 35 46 1 49 36 47 1 50 37 48 1 @MOLECULE ZINC38664849 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6134 1.0588 0.6547 C.3 1 <0> 0.0897 2 C2 -0.2975 -0.4319 0.5161 C.3 1 <0> 0.1120 3 H1 0.4570 -0.7133 1.2507 H 1 <0> 0.0980 4 C3 -1.5708 -1.2478 0.7538 C.3 1 <0> 0.0873 5 H2 -2.3394 -0.9382 0.0457 H 1 <0> 0.0731 6 C4 -1.2600 -2.7344 0.5542 C.3 1 <0> 0.0901 7 H3 -2.1746 -3.3165 0.6670 H 1 <0> 0.0625 8 C5 -0.6911 -2.9414 -0.8529 C.3 1 <0> 0.0551 9 H4 -1.4419 -2.6659 -1.5935 H 1 <0> 0.0854 10 C6 0.5482 -2.0599 -1.0285 C.3 1 <0> 0.2208 11 H5 0.9325 -2.1709 -2.0425 H 1 <0> 0.0948 12 O1 0.1964 -0.6941 -0.7989 O.3 1 <0> -0.3441 13 O2 1.5521 -2.4573 -0.0924 O.3 1 <0> -0.3478 14 C7 2.8560 -1.9537 -0.3896 C.3 1 <0> 0.2194 15 H6 3.0979 -2.1636 -1.4315 H 1 <0> 0.0440 16 C8 3.8845 -2.6312 0.5197 C.3 1 <0> 0.0715 17 H7 3.8962 -3.7029 0.3213 H 1 <0> 0.0581 18 C9 5.2703 -2.0430 0.2369 C.3 1 <0> 0.0783 19 H8 5.5561 -2.2615 -0.7920 H 1 <0> 0.0734 20 C10 5.2211 -0.5261 0.4440 C.3 1 <0> 0.0891 21 H9 6.1887 -0.0924 0.1915 H 1 <0> 0.0702 22 C11 4.1410 0.0700 -0.4624 C.3 1 <0> 0.1087 23 H10 4.3998 -0.1132 -1.5053 H 1 <0> 0.0699 24 O3 2.8834 -0.5421 -0.1691 O.3 1 <0> -0.3295 25 C12 4.0444 1.5773 -0.2179 C.3 1 <0> 0.1613 26 O4 3.0955 2.1467 -1.1219 O.3 1 <0> -0.7420 27 P1 2.8418 3.7319 -1.2432 P.3 1 <0> 2.2217 28 O5 4.1754 4.4441 -1.5616 O.2 1 <0> -1.1204 29 O6 1.7855 4.0176 -2.4241 O.3 1 <0> -0.8982 30 O7 2.2784 4.2669 0.0923 O.3 1 <0> -1.1043 31 O8 4.9115 -0.2404 1.8095 O.3 1 <0> -0.5194 32 O9 6.2253 -2.6185 1.1308 O.3 1 <0> -0.5483 33 O10 3.5372 -2.4024 1.8869 O.3 1 <0> -0.5200 34 O11 -0.3311 -4.3135 -1.0254 O.3 1 <0> -0.5526 35 O12 -0.3015 -3.1570 1.5262 O.3 1 <0> -0.5268 36 O13 -2.0351 -1.0307 2.0877 O.3 1 <0> -0.5386 37 O14 0.5852 1.8177 0.4830 O.3 1 <0> -0.5370 38 H11 -1.3390 1.3486 -0.1053 H 1 <0> 0.0338 39 H12 -1.0272 1.2520 1.6444 H 1 <0> 0.0578 40 H13 3.7236 1.7591 0.8078 H 1 <0> 0.0744 41 H14 5.0204 2.0348 -0.3798 H 1 <0> 0.0588 42 H15 5.5535 -0.5933 2.4406 H 1 <0> 0.3757 43 H16 6.3035 -3.5795 1.0573 H 1 <0> 0.3789 44 H17 2.6679 -2.7459 2.1346 H 1 <0> 0.3800 45 H18 0.0371 -4.5170 -1.8960 H 1 <0> 0.3836 46 H19 -0.0578 -4.0904 1.4583 H 1 <0> 0.3779 47 H20 -2.8407 -1.5181 2.3080 H 1 <0> 0.3761 48 H21 0.4758 2.7660 0.6373 H 1 <0> 0.3875 49 H22 1.5847 4.9546 -2.5541 H 1 <0> 0.4103 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 29 49 1 44 31 42 1 45 32 43 1 46 33 44 1 47 34 45 1 48 35 46 1 49 36 47 1 50 37 48 1 @MOLECULE ZINC38664850 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8087 1.0989 0.7878 C.3 1 <0> 0.0909 2 C2 -0.5080 -0.4007 0.7448 C.3 1 <0> 0.1138 3 H1 -0.0540 -0.6531 -0.2134 H 1 <0> 0.0715 4 C3 -1.8101 -1.1875 0.9158 C.3 1 <0> 0.0903 5 H2 -2.2854 -0.9054 1.8553 H 1 <0> 0.0856 6 C4 -1.4935 -2.6862 0.9321 C.3 1 <0> 0.0829 7 H3 -1.0635 -2.9784 -0.0259 H 1 <0> 0.0797 8 C5 -0.4897 -2.9726 2.0531 C.3 1 <0> 0.0617 9 H4 -0.2165 -4.0277 2.0366 H 1 <0> 0.0719 10 C6 0.7614 -2.1168 1.8381 C.3 1 <0> 0.2257 11 H5 1.2321 -2.3918 0.8943 H 1 <0> 0.0583 12 O1 0.3927 -0.7367 1.8022 O.3 1 <0> -0.3384 13 O2 1.6796 -2.3372 2.9107 O.3 1 <0> -0.3470 14 C7 2.9995 -1.8532 2.6545 C.3 1 <0> 0.2248 15 H6 3.3214 -2.1810 1.6661 H 1 <0> 0.0527 16 C8 3.9594 -2.4035 3.7126 C.3 1 <0> 0.0676 17 H7 3.9922 -3.4909 3.6444 H 1 <0> 0.0626 18 C9 5.3594 -1.8326 3.4670 C.3 1 <0> 0.0788 19 H8 5.7242 -2.1668 2.4957 H 1 <0> 0.0770 20 C10 5.2859 -0.3028 3.4882 C.3 1 <0> 0.0880 21 H9 6.2675 0.1122 3.2594 H 1 <0> 0.0743 22 C11 4.2748 0.1664 2.4387 C.3 1 <0> 0.1079 23 H10 4.6136 -0.1348 1.4475 H 1 <0> 0.0750 24 O3 3.0020 -0.4252 2.7073 O.3 1 <0> -0.3348 25 C12 4.1515 1.6904 2.4946 C.3 1 <0> 0.1552 26 O4 3.3130 2.1397 1.4282 O.3 1 <0> -0.7421 27 P1 3.0714 3.6972 1.0995 P.3 1 <0> 2.2202 28 O5 4.4335 4.3998 0.9049 O.2 1 <0> -1.1191 29 O6 2.2004 3.8325 -0.2478 O.3 1 <0> -0.8909 30 O7 2.3131 4.3593 2.2716 O.3 1 <0> -1.1091 31 O8 4.8713 0.1375 4.7829 O.3 1 <0> -0.5214 32 O9 6.2465 -2.2846 4.4921 O.3 1 <0> -0.5468 33 O10 3.5074 -2.0201 5.0129 O.3 1 <0> -0.5184 34 O11 -1.0784 -2.6514 3.3149 O.3 1 <0> -0.5364 35 O12 -2.6942 -3.4259 1.1628 O.3 1 <0> -0.5482 36 O13 -2.6905 -0.8960 -0.1713 O.3 1 <0> -0.5545 37 O14 0.3915 1.8327 0.5365 O.3 1 <0> -0.5445 38 H11 -1.5497 1.3428 0.0266 H 1 <0> 0.0657 39 H12 -1.1972 1.3635 1.7712 H 1 <0> 0.0508 40 H13 3.7148 1.9848 3.4489 H 1 <0> 0.0718 41 H14 5.1398 2.1388 2.3934 H 1 <0> 0.0651 42 H15 5.4653 -0.1291 5.4979 H 1 <0> 0.3772 43 H16 6.3355 -3.2463 4.5394 H 1 <0> 0.3799 44 H17 2.6236 -2.3447 5.2337 H 1 <0> 0.3770 45 H18 -0.4972 -2.8087 4.0716 H 1 <0> 0.3862 46 H19 -2.5675 -4.3843 1.1856 H 1 <0> 0.3817 47 H20 -3.5371 -1.3614 -0.1275 H 1 <0> 0.3868 48 H21 0.2908 2.7910 0.6175 H 1 <0> 0.3829 49 H22 2.0159 4.7457 -0.5069 H 1 <0> 0.4100 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 29 49 1 44 31 42 1 45 32 43 1 46 33 44 1 47 34 45 1 48 35 46 1 49 36 47 1 50 37 48 1 @MOLECULE ZINC38664852 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6151 1.0584 0.6468 C.3 1 <0> 0.0875 2 C2 -0.2984 -0.4322 0.5106 C.3 1 <0> 0.1172 3 H1 0.4557 -0.7123 1.2462 H 1 <0> 0.1000 4 C3 -1.5715 -1.2485 0.7485 C.3 1 <0> 0.0811 5 H2 -1.9260 -1.0824 1.7658 H 1 <0> 0.0801 6 C4 -1.2599 -2.7352 0.5514 C.3 1 <0> 0.0935 7 H3 -2.1743 -3.3175 0.6642 H 1 <0> 0.0622 8 C5 -0.6897 -2.9439 -0.8550 C.3 1 <0> 0.0582 9 H4 -1.4401 -2.6699 -1.5966 H 1 <0> 0.0899 10 C6 0.5494 -2.0622 -1.0309 C.3 1 <0> 0.2236 11 H5 0.9344 -2.1745 -2.0444 H 1 <0> 0.0916 12 O1 0.1967 -0.6962 -0.8036 O.3 1 <0> -0.3395 13 O2 1.5527 -2.4577 -0.0933 O.3 1 <0> -0.3516 14 C7 2.8566 -1.9540 -0.3903 C.3 1 <0> 0.2197 15 H6 3.0987 -2.1638 -1.4322 H 1 <0> 0.0438 16 C8 3.8849 -2.6314 0.5192 C.3 1 <0> 0.0715 17 H7 3.8968 -3.7031 0.3207 H 1 <0> 0.0582 18 C9 5.2708 -2.0431 0.2368 C.3 1 <0> 0.0781 19 H8 5.5568 -2.2615 -0.7921 H 1 <0> 0.0736 20 C10 5.2213 -0.5262 0.4440 C.3 1 <0> 0.0893 21 H9 6.1889 -0.0924 0.1916 H 1 <0> 0.0702 22 C11 4.1413 0.0699 -0.4627 C.3 1 <0> 0.1087 23 H10 4.4004 -0.1133 -1.5055 H 1 <0> 0.0700 24 O3 2.8838 -0.5424 -0.1697 O.3 1 <0> -0.3300 25 C12 4.0446 1.5771 -0.2181 C.3 1 <0> 0.1614 26 O4 3.0957 2.1464 -1.1222 O.3 1 <0> -0.7416 27 P1 2.8419 3.7317 -1.2434 P.3 1 <0> 2.2226 28 O5 4.1754 4.4439 -1.5620 O.2 1 <0> -1.1207 29 O6 1.7855 4.0173 -2.4244 O.3 1 <0> -0.8978 30 O7 2.2785 4.2667 0.0920 O.3 1 <0> -1.1049 31 O8 4.9114 -0.2406 1.8094 O.3 1 <0> -0.5199 32 O9 6.2256 -2.6185 1.1308 O.3 1 <0> -0.5485 33 O10 3.5373 -2.4027 1.8863 O.3 1 <0> -0.5204 34 O11 -0.3290 -4.3161 -1.0252 O.3 1 <0> -0.5568 35 O12 -0.3019 -3.1559 1.5247 O.3 1 <0> -0.5364 36 O13 -2.5791 -0.8433 -0.1803 O.3 1 <0> -0.5425 37 O14 0.5835 1.8176 0.4758 O.3 1 <0> -0.5379 38 H11 -1.3397 1.3469 -0.1147 H 1 <0> 0.0481 39 H12 -1.0303 1.2528 1.6357 H 1 <0> 0.0449 40 H13 3.7236 1.7589 0.8076 H 1 <0> 0.0739 41 H14 5.0205 2.0348 -0.3799 H 1 <0> 0.0586 42 H15 5.5533 -0.5935 2.4406 H 1 <0> 0.3756 43 H16 6.3039 -3.5796 1.0573 H 1 <0> 0.3789 44 H17 2.6680 -2.7463 2.1339 H 1 <0> 0.3791 45 H18 0.0401 -4.5208 -1.8952 H 1 <0> 0.3827 46 H19 -0.0578 -4.0892 1.4584 H 1 <0> 0.3840 47 H20 -3.4150 -1.3203 -0.0868 H 1 <0> 0.3730 48 H21 0.4734 2.7661 0.6286 H 1 <0> 0.3874 49 H22 1.5847 4.9542 -2.5544 H 1 <0> 0.4102 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 36 1 11 6 7 1 12 6 8 1 13 6 35 1 14 8 9 1 15 8 10 1 16 8 34 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 24 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 33 1 27 18 19 1 28 18 20 1 29 18 32 1 30 20 21 1 31 20 22 1 32 20 31 1 33 22 23 1 34 22 24 1 35 22 25 1 36 25 26 1 37 25 40 1 38 25 41 1 39 26 27 1 40 27 28 2 41 27 29 1 42 27 30 1 43 29 49 1 44 31 42 1 45 32 43 1 46 33 44 1 47 34 45 1 48 35 46 1 49 36 47 1 50 37 48 1 @MOLECULE ZINC03869855 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3738 0.0096 C.ar 1 <0> -0.1823 2 C2 1.1716 2.0894 0.0021 C.ar 1 <0> -0.0923 3 C3 2.3858 1.4365 -0.0134 C.ar 1 <0> -0.1660 4 C4 2.4258 0.0477 -0.0212 C.ar 1 <0> 0.1630 5 C5 1.2233 -0.6749 -0.0132 C.ar 1 <0> -0.2040 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0461 7 C7 1.2898 -2.1506 -0.0218 C.2 1 <0> 0.3943 8 O1 0.2773 -2.8315 -0.0157 O.2 1 <0> -0.5101 9 C8 2.5710 -2.7411 -0.0377 C.2 1 <0> -0.4518 10 C9 3.6745 -1.9488 -0.0444 C.2 1 <0> 0.4200 11 O2 3.6033 -0.6118 -0.0368 O.3 1 <0> -0.2846 12 O3 4.8914 -2.5327 -0.0597 O.3 1 <0> -0.6146 13 C10 2.7144 -4.2413 -0.0468 C.3 1 <0> 0.1118 14 C11 2.6533 -4.7603 1.3666 C.2 1 <0> -0.4517 15 C12 3.8164 -4.7855 2.1646 C.2 1 <0> 0.3942 16 O4 4.8888 -4.3919 1.7357 O.2 1 <0> -0.5097 17 C13 3.6840 -5.3070 3.5403 C.ar 1 <0> -0.2040 18 C14 4.7783 -5.3694 4.4007 C.ar 1 <0> -0.0461 19 C15 4.6125 -5.8623 5.6768 C.ar 1 <0> -0.1823 20 C16 3.3652 -6.2943 6.1031 C.ar 1 <0> -0.0923 21 C17 2.2753 -6.2373 5.2607 C.ar 1 <0> -0.1660 22 C18 2.4218 -5.7432 3.9704 C.ar 1 <0> 0.1630 23 O5 1.3683 -5.6776 3.1294 O.3 1 <0> -0.2846 24 C19 1.4765 -5.2018 1.8825 C.2 1 <0> 0.4200 25 O6 0.3736 -5.1641 1.1054 O.3 1 <0> -0.6148 26 H1 -0.9603 1.8987 0.0259 H 1 <0> 0.1135 27 H2 1.1453 3.1691 0.0081 H 1 <0> 0.1171 28 H3 3.3047 2.0039 -0.0198 H 1 <0> 0.1237 29 H4 -0.9237 -0.5603 0.0078 H 1 <0> 0.1270 30 H5 1.9051 -4.6801 -0.6304 H 1 <0> 0.0372 31 H6 3.6717 -4.5120 -0.4922 H 1 <0> 0.0371 32 H7 5.7500 -5.0340 4.0695 H 1 <0> 0.1270 33 H8 5.4573 -5.9129 6.3478 H 1 <0> 0.1135 34 H9 3.2467 -6.6795 7.1051 H 1 <0> 0.1171 35 H10 1.3089 -6.5767 5.6031 H 1 <0> 0.1237 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 10 12 1 19 13 14 1 20 13 30 1 21 13 31 1 22 14 24 2 23 14 15 1 24 15 16 2 25 15 17 1 26 17 22 ar 27 17 18 ar 28 18 19 ar 29 18 32 1 30 19 20 ar 31 19 33 1 32 20 21 ar 33 20 34 1 34 21 22 ar 35 21 35 1 36 22 23 1 37 23 24 1 38 24 25 1 @MOLECULE ZINC03869855 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3738 0.0096 C.ar 1 <0> -0.1459 2 C2 1.1716 2.0894 0.0021 C.ar 1 <0> -0.0609 3 C3 2.3858 1.4365 -0.0134 C.ar 1 <0> -0.1381 4 C4 2.4258 0.0477 -0.0212 C.ar 1 <0> 0.1515 5 C5 1.2233 -0.6749 -0.0132 C.ar 1 <0> -0.2164 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0323 7 C7 1.2898 -2.1506 -0.0218 C.2 1 <0> 0.4339 8 O1 0.2773 -2.8315 -0.0157 O.2 1 <0> -0.4589 9 C8 2.5710 -2.7411 -0.0377 C.2 1 <0> -0.3281 10 C9 3.6745 -1.9488 -0.0444 C.2 1 <0> 0.3639 11 O2 3.6033 -0.6118 -0.0368 O.3 1 <0> -0.2626 12 O3 4.8914 -2.5327 -0.0597 O.3 1 <0> -0.3881 13 C10 2.7144 -4.2413 -0.0468 C.3 1 <0> 0.0441 14 C11 2.6533 -4.7603 1.3666 C.2 1 <0> -0.3278 15 C12 3.8164 -4.7855 2.1646 C.2 1 <0> 0.4339 16 O4 4.8888 -4.3919 1.7357 O.2 1 <0> -0.4589 17 C13 3.6840 -5.3070 3.5403 C.ar 1 <0> -0.2164 18 C14 4.7783 -5.3694 4.4007 C.ar 1 <0> -0.0323 19 C15 4.6125 -5.8623 5.6768 C.ar 1 <0> -0.1459 20 C16 3.3652 -6.2943 6.1031 C.ar 1 <0> -0.0609 21 C17 2.2753 -6.2373 5.2607 C.ar 1 <0> -0.1381 22 C18 2.4218 -5.7432 3.9704 C.ar 1 <0> 0.1515 23 O5 1.3683 -5.6776 3.1294 O.3 1 <0> -0.2626 24 C19 1.4765 -5.2018 1.8825 C.2 1 <0> 0.3638 25 O6 0.3736 -5.1641 1.1054 O.3 1 <0> -0.3882 26 H1 -0.9603 1.8987 0.0259 H 1 <0> 0.1371 27 H2 1.1453 3.1691 0.0081 H 1 <0> 0.1419 28 H3 3.3047 2.0039 -0.0198 H 1 <0> 0.1432 29 H4 -0.9237 -0.5603 0.0078 H 1 <0> 0.1433 30 H5 1.9051 -4.6801 -0.6304 H 1 <0> 0.0859 31 H6 3.6717 -4.5120 -0.4922 H 1 <0> 0.0859 32 H7 5.7500 -5.0340 4.0695 H 1 <0> 0.1433 33 H8 5.4573 -5.9129 6.3478 H 1 <0> 0.1372 34 H9 3.2467 -6.6795 7.1051 H 1 <0> 0.1419 35 H10 1.3089 -6.5767 5.6031 H 1 <0> 0.1432 36 H11 -0.4250 -5.4938 1.5396 H 1 <0> 0.4085 37 H12 5.6282 -1.9064 -0.0636 H 1 <0> 0.4085 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 10 12 1 19 12 37 1 20 13 14 1 21 13 30 1 22 13 31 1 23 14 24 2 24 14 15 1 25 15 16 2 26 15 17 1 27 17 22 ar 28 17 18 ar 29 18 19 ar 30 18 32 1 31 19 20 ar 32 19 33 1 33 20 21 ar 34 20 34 1 35 21 22 ar 36 21 35 1 37 22 23 1 38 23 24 1 39 24 25 1 40 25 36 1 @MOLECULE ZINC27645575 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0776 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0753 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1093 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0669 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1933 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1118 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0662 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0357 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0708 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0599 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5091 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5576 13 O3 1.4272 3.0308 2.5033 O.3 1 <0> -0.5007 14 O4 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7252 15 P1 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2025 16 O5 -0.1706 -0.4262 5.2823 O.2 1 <0> -1.1075 17 O6 -1.8310 1.3959 6.0308 O.3 1 <0> -0.8934 18 O7 -2.4272 -0.2763 4.1639 O.3 1 <0> -1.1046 19 O8 -0.7482 3.0081 1.2747 O.3 1 <0> -0.4994 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5497 21 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0797 22 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0489 23 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3644 24 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3771 25 H9 2.3051 3.4361 2.4971 H 1 <0> 0.3570 26 H10 -1.2025 3.3994 0.5160 H 1 <0> 0.3615 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3756 28 H12 -2.2167 0.8599 6.7372 H 1 <0> 0.4137 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 17 28 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC00607971 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1048 2 C2 1.1708 2.0869 0.0021 C.ar 1 <0> -0.0750 3 C3 2.3773 1.4131 -0.0135 C.ar 1 <0> -0.0723 4 C4 2.3974 0.0294 -0.0212 C.ar 1 <0> -0.0216 5 C5 1.2096 -0.6792 -0.0132 C.ar 1 <0> -0.0995 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0247 7 Cl1 -1.4893 -0.8926 0.0121 Cl 1 <0> -0.0542 8 Cl2 3.9130 -0.8168 -0.0414 Cl 1 <0> -0.0471 9 C7 3.6714 2.1853 -0.0227 C.3 1 <0> 0.0868 10 O1 3.3901 3.5863 -0.0128 O.3 1 <0> -0.3671 11 C8 4.5556 4.4132 -0.0205 C.3 1 <0> 0.1203 12 H1 5.3616 3.9002 -0.5451 H 1 <0> 0.0900 13 C9 4.9861 4.7010 1.4192 C.3 1 <0> 0.0882 14 N1 5.4009 3.4525 2.0638 N.pl3 1 <0> -0.4624 15 C10 4.5960 2.5909 2.7589 C.2 1 <0> -0.0515 16 C11 5.3790 1.5786 3.1781 C.2 1 <0> -0.0235 17 N2 6.6280 1.8156 2.7505 N.2 1 <0> -0.4865 18 C12 6.6477 2.9338 2.0780 C.2 1 <0> 0.1814 19 C13 4.2462 5.7110 -0.7212 C.ar 1 <0> -0.0826 20 C14 2.9457 6.1775 -0.7692 C.ar 1 <0> -0.0629 21 C15 2.6612 7.3675 -1.4116 C.ar 1 <0> -0.1048 22 C16 3.6781 8.0931 -2.0070 C.ar 1 <0> -0.0174 23 C17 4.9794 7.6271 -1.9589 C.ar 1 <0> -0.1007 24 C18 5.2644 6.4381 -1.3114 C.ar 1 <0> -0.0164 25 Cl3 6.8983 5.8554 -1.2454 Cl 1 <0> -0.0493 26 Cl4 3.3204 9.5877 -2.8144 Cl 1 <0> -0.0490 27 H2 -0.9592 1.9062 0.0260 H 1 <0> 0.1420 28 H3 1.1557 3.1667 0.0080 H 1 <0> 0.1492 29 H4 1.2248 -1.7590 -0.0191 H 1 <0> 0.1470 30 H5 4.2557 1.9258 0.8601 H 1 <0> 0.0957 31 H6 4.2377 1.9347 -0.9198 H 1 <0> 0.0696 32 H7 5.8203 5.4026 1.4156 H 1 <0> 0.1070 33 H8 4.1501 5.1334 1.9689 H 1 <0> 0.1064 34 H9 3.5366 2.7018 2.9373 H 1 <0> 0.1730 35 H10 5.0576 0.7254 3.7570 H 1 <0> 0.1693 36 H11 7.5175 3.3730 1.6123 H 1 <0> 0.2021 37 H12 2.1518 5.6116 -0.3047 H 1 <0> 0.1508 38 H13 1.6450 7.7312 -1.4494 H 1 <0> 0.1451 39 H14 5.7734 8.1930 -2.4234 H 1 <0> 0.1494 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 1 17 11 12 1 18 11 13 1 19 11 19 1 20 13 14 1 21 13 32 1 22 13 33 1 23 14 18 1 24 14 15 1 25 15 16 2 26 15 34 1 27 16 17 1 28 16 35 1 29 17 18 2 30 18 36 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 37 1 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 26 1 39 23 24 ar 40 23 39 1 41 24 25 1 @MOLECULE ZINC12503731 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0858 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0728 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1020 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0765 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1887 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1096 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0647 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0433 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0878 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0421 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5603 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5605 13 O3 0.6426 5.0809 -1.2261 O.3 1 <0> -0.5241 14 O4 -1.4646 3.5959 -2.3808 O.3 1 <0> -0.7384 15 P1 -2.7899 4.5064 -2.2996 P.3 1 <0> 2.2024 16 O5 -2.5031 5.7580 -1.4404 O.2 1 <0> -1.0980 17 O6 -3.2205 4.9608 -3.7829 O.3 1 <0> -0.9006 18 O7 -3.9354 3.6924 -1.6576 O.3 1 <0> -1.0940 19 O8 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5136 20 O9 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5371 21 H5 -1.2836 3.4740 -0.3263 H 1 <0> 0.0872 22 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0759 23 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3791 24 H8 3.2717 3.3575 0.7539 H 1 <0> 0.3756 25 H9 1.5205 5.4862 -1.2323 H 1 <0> 0.3741 26 H10 -2.1566 0.1331 -1.2259 H 1 <0> 0.3681 27 H11 -0.2663 1.2624 2.0094 H 1 <0> 0.3785 28 H12 -4.0135 5.5136 -3.8103 H 1 <0> 0.4122 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 17 28 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC38665229 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0806 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0869 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1090 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0739 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1977 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1043 7 H3 1.3840 2.7187 -2.4952 H 1 <0> 0.0896 8 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0428 9 H4 3.1614 1.4993 -1.2694 H 1 <0> 0.0642 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0525 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5261 12 O2 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5382 13 O3 2.0677 1.1680 -3.6769 O.3 1 <0> -0.5248 14 O4 -0.7277 1.5726 -3.6480 O.3 1 <0> -0.7345 15 P1 -1.3633 0.5892 -4.7530 P.3 1 <0> 2.2023 16 O5 -2.3265 -0.4040 -4.0655 O.2 1 <0> -1.1109 17 O6 -2.1734 1.4566 -5.8409 O.3 1 <0> -0.8975 18 O7 -0.2326 -0.1936 -5.4571 O.3 1 <0> -1.0921 19 O8 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.5289 20 O9 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5538 21 H5 -0.0218 0.0093 -2.4963 H 1 <0> 0.0841 22 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0572 23 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3681 24 H8 2.6125 -0.6982 -0.5109 H 1 <0> 0.3704 25 H9 2.9846 1.4662 -3.7502 H 1 <0> 0.3626 26 H10 -1.2117 3.4046 -0.4523 H 1 <0> 0.3720 27 H11 -0.2663 1.2624 2.0094 H 1 <0> 0.3764 28 H12 -2.5841 0.9279 -6.5387 H 1 <0> 0.4124 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 17 28 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC17860482 20 20 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0478 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1787 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1437 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.0822 5 H2 -1.6187 -2.0625 -2.9269 H 1 <0> 0.4080 6 C4 -1.8617 -1.2242 -1.1656 C.2 1 <0> -0.0992 7 C5 -3.2180 -1.5608 -0.9573 C.2 1 <0> 0.3598 8 C6 -3.5612 -0.9681 0.3948 C.3 1 <0> 0.1990 9 O1 -3.9470 -1.9978 1.3074 O.3 1 <0> -0.5226 10 O2 -2.3458 -0.3464 0.8329 O.3 1 <0> -0.2888 11 O3 -3.9486 -2.1869 -1.6991 O.2 1 <0> -0.4024 12 O4 -1.1283 -1.5560 -2.2650 O.3 1 <0> -0.4468 13 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5335 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5597 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0616 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0594 17 H5 0.1188 -0.2046 2.0138 H 1 <0> 0.3824 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3865 19 H7 -4.1778 -1.6755 2.1894 H 1 <0> 0.4017 20 H8 -4.3575 -0.2305 0.2958 H 1 <0> 0.1421 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 6 2 10 5 12 1 11 6 7 1 12 6 12 1 13 7 8 1 14 7 11 2 15 8 9 1 16 8 10 1 17 8 20 1 18 9 19 1 19 13 17 1 20 14 18 1 @MOLECULE ZINC00057675 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3802 0.0111 C.ar 1 <0> -0.1486 2 C2 0.2374 0.3973 0.9515 C.ar 1 <0> -0.1264 3 C3 1.4405 -0.2771 0.9417 C.ar 1 <0> -0.0832 4 C4 2.4041 0.0343 -0.0208 C.ar 1 <0> 0.0536 5 C5 2.1410 1.0278 -0.9671 C.ar 1 <0> -0.1285 6 C6 0.9335 1.6939 -0.9452 C.ar 1 <0> -0.1284 7 C7 3.6938 -0.6825 -0.0374 C.2 1 <0> -0.1795 8 C8 3.6897 -2.0424 0.0539 C.2 1 <0> 0.1520 9 C9 4.9218 -2.7458 0.0392 C.2 1 <0> 0.3870 10 O1 4.9585 -3.9627 0.1185 O.2 1 <0> -0.4737 11 C10 6.1567 -1.9471 -0.0763 C.ar 1 <0> -0.2529 12 C11 7.4123 -2.5536 -0.0992 C.ar 1 <0> -0.0251 13 C12 8.5421 -1.7734 -0.2087 C.ar 1 <0> -0.1921 14 C13 8.4336 -0.3928 -0.2952 C.ar 1 <0> -0.0608 15 C14 7.1985 0.2187 -0.2737 C.ar 1 <0> -0.1734 16 C15 6.0456 -0.5500 -0.1643 C.ar 1 <0> 0.1789 17 O2 4.8277 0.0295 -0.1475 O.3 1 <0> -0.2104 18 O3 2.5143 -2.7195 0.1587 O.3 1 <0> -0.6642 19 H1 -0.9619 1.9020 0.0208 H 1 <0> 0.1091 20 H2 -0.5083 0.1579 1.6952 H 1 <0> 0.1128 21 H3 1.6373 -1.0437 1.6765 H 1 <0> 0.1235 22 H4 2.8815 1.2739 -1.7137 H 1 <0> 0.1136 23 H5 0.7285 2.4619 -1.6763 H 1 <0> 0.1107 24 H6 7.4982 -3.6281 -0.0312 H 1 <0> 0.1285 25 H7 9.5168 -2.2383 -0.2268 H 1 <0> 0.1212 26 H8 9.3263 0.2091 -0.3800 H 1 <0> 0.1257 27 H9 7.1266 1.2942 -0.3414 H 1 <0> 0.1308 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 18 1 17 9 10 2 18 9 11 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 24 1 23 13 14 ar 24 13 25 1 25 14 15 ar 26 14 26 1 27 15 16 ar 28 15 27 1 29 16 17 1 @MOLECULE ZINC12496167 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3739 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5057 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4217 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2434 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0978 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5780 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5172 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6465 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4361 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2570 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4380 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.2910 13 H2 0.4115 -2.8799 -0.6149 H 1 <0> 0.1141 14 C7 -0.0199 -3.5027 1.4278 C.3 1 <0> -0.1885 15 C8 0.1271 -5.0407 1.4085 C.3 1 <0> 0.0791 16 H3 -0.5652 -5.4994 2.1144 H 1 <0> 0.0892 17 C9 -0.2369 -5.4344 -0.0402 C.3 1 <0> 0.0853 18 H4 0.6637 -5.5175 -0.6486 H 1 <0> 0.1011 19 O2 -1.0678 -4.3539 -0.5208 O.3 1 <0> -0.3414 20 C10 -1.0120 -6.7535 -0.0549 C.3 1 <0> 0.1418 21 O3 -1.2372 -7.1585 -1.4067 O.3 1 <0> -0.7629 22 P1 -2.0256 -8.5065 -1.7983 P.3 1 <0> 2.2879 23 O4 -1.3578 -9.7141 -1.1035 O.2 1 <0> -1.0991 24 O5 -3.4961 -8.3955 -1.3373 O.3 1 <0> -1.1088 25 O6 -1.9777 -8.7118 -3.3945 O.3 1 <0> -1.0977 26 P2 -2.2832 -9.9541 -4.3720 P.3 1 <0> 2.3537 27 O7 -1.7367 -11.2535 -3.7397 O.2 1 <0> -1.1052 28 O8 -3.8088 -10.0839 -4.5785 O.3 1 <0> -1.1152 29 O9 -1.5684 -9.7070 -5.7933 O.3 1 <0> -1.0986 30 P3 -1.2264 -10.6505 -7.0523 P.3 1 <0> 2.2760 31 O10 -2.4541 -11.5264 -7.3879 O.2 1 <0> -1.1169 32 O11 -0.8563 -9.7352 -8.3240 O.3 1 <0> -0.9090 33 O12 -0.0257 -11.5584 -6.7043 O.3 1 <0> -1.1166 34 O13 1.4717 -5.4189 1.7103 O.3 1 <0> -0.5466 35 H5 0.9226 1.8343 0.0031 H 1 <0> 0.2151 36 H6 -3.3208 -3.1115 0.0163 H 1 <0> 0.2339 37 H7 0.9335 -3.0308 1.6652 H 1 <0> 0.0992 38 H8 -0.7850 -3.2011 2.1433 H 1 <0> 0.0891 39 H9 -0.4349 -7.5197 0.4626 H 1 <0> 0.0788 40 H10 -1.9694 -6.6179 0.4481 H 1 <0> 0.0607 41 H11 1.7706 -5.1426 2.5874 H 1 <0> 0.3780 42 H12 -0.6387 -10.2383 -9.1207 H 1 <0> 0.3997 @BOND 1 1 2 2 2 1 35 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 36 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 14 1 19 14 15 1 20 14 37 1 21 14 38 1 22 15 16 1 23 15 17 1 24 15 34 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 39 1 30 20 40 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 29 30 1 40 30 31 2 41 30 32 1 42 30 33 1 43 32 42 1 44 34 41 1 @MOLECULE ZINC00056584 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1099 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1284 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0769 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0828 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1216 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0784 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0737 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> 0.1353 9 H1 -1.8059 -0.0758 -1.9596 H 1 <0> 0.0554 10 C9 -3.1052 -1.6755 -1.4169 C.ar 1 <0> -0.0674 11 C10 -4.0541 -1.1991 -0.5232 C.ar 1 <0> -0.1266 12 C11 -5.3174 -1.7603 -0.4780 C.ar 1 <0> 0.0781 13 C12 -5.6373 -2.8094 -1.3352 C.ar 1 <0> 0.0838 14 C13 -4.6876 -3.2824 -2.2229 C.ar 1 <0> -0.1322 15 C14 -3.4212 -2.7172 -2.2627 C.ar 1 <0> -0.0556 16 C15 -2.4178 -3.2751 -3.2395 C.3 1 <0> -0.0779 17 C16 -1.2657 -2.2875 -3.4261 C.3 1 <0> 0.0533 18 N1 -0.7700 -1.8926 -2.0982 N.3 1 <0> -0.6791 19 O1 -6.8774 -3.3663 -1.3005 O.3 1 <0> -0.4877 20 O2 -6.2428 -1.2896 0.4003 O.3 1 <0> -0.4869 21 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4877 22 O4 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4888 23 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1292 24 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1334 25 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1398 26 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.0888 27 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.0842 28 H7 -3.8046 -0.3847 0.1409 H 1 <0> 0.1356 29 H8 -4.9335 -4.0960 -2.8891 H 1 <0> 0.1339 30 H9 -2.0274 -4.2186 -2.8581 H 1 <0> 0.0882 31 H10 -2.9048 -3.4483 -4.1992 H 1 <0> 0.0801 32 H11 -0.4633 -2.7633 -3.9900 H 1 <0> 0.0839 33 H12 -1.6211 -1.4071 -3.9614 H 1 <0> 0.0381 34 H13 -7.5134 -2.9476 -1.8965 H 1 <0> 0.3877 35 H14 -6.7898 -0.5736 0.0493 H 1 <0> 0.3869 36 H15 3.9367 -0.8389 0.8430 H 1 <0> 0.3885 37 H16 3.8938 2.3101 0.8602 H 1 <0> 0.3879 38 H17 0.1283 -1.4385 -2.1684 H 1 <0> 0.3504 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 25 1 12 6 7 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 18 1 18 8 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 28 1 23 12 13 ar 24 12 20 1 25 13 14 ar 26 13 19 1 27 14 15 ar 28 14 29 1 29 15 16 1 30 16 17 1 31 16 30 1 32 16 31 1 33 17 18 1 34 17 32 1 35 17 33 1 36 18 38 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @MOLECULE ZINC19632674 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0920 1.5256 -0.1161 C.3 1 <0> -0.0748 2 C2 -0.0489 0.0195 -0.0878 C.2 1 <0> -0.1643 3 C3 -1.0795 -0.8456 -0.0623 C.2 1 <0> -0.1321 4 C4 -0.7413 -2.2567 -0.0396 C.2 1 <0> -0.2261 5 C5 0.6243 -2.5303 -0.0708 C.2 1 <0> 0.0913 6 S1 1.3781 -1.0461 -0.0878 S.3 1 <0> 0.1882 7 N1 1.1870 -3.7959 -0.1168 N.pl3 1 <0> -0.6691 8 C6 0.7754 -4.6305 -1.1821 C.ar 1 <0> 0.1069 9 C7 1.7296 -5.1446 -2.0391 C.ar 1 <0> -0.1136 10 C8 1.3505 -5.9431 -3.1069 C.ar 1 <0> -0.1122 11 C9 0.0140 -6.2235 -3.3152 C.ar 1 <0> -0.1063 12 C10 -0.9467 -5.7237 -2.4591 C.ar 1 <0> -0.1030 13 C11 -0.5799 -4.9257 -1.3682 C.ar 1 <0> 0.1428 14 N2 -1.5610 -4.5105 -0.5216 N.2 1 <0> -0.5935 15 C12 -1.7264 -3.3603 0.0396 C.2 1 <0> 0.5256 16 N3 -2.8842 -3.1467 0.7528 N.pl3 1 <0> -0.6148 17 C13 -3.9647 -4.1450 0.7577 C.3 1 <0> 0.1009 18 C14 -4.3616 -4.4240 2.2111 C.3 1 <0> -0.0215 19 N4 -4.7016 -3.1598 2.8760 N.4 1 <0> -0.3850 20 C15 -3.5148 -2.2982 2.9491 C.3 1 <0> -0.0221 21 C16 -3.0736 -1.9163 1.5368 C.3 1 <0> 0.0880 22 C17 -5.1868 -3.4380 4.2344 C.3 1 <0> -0.0469 23 H1 0.9247 1.9179 -0.1378 H 1 <0> 0.0782 24 H2 -0.6284 1.8571 -1.0052 H 1 <0> 0.0853 25 H3 -0.6036 1.8913 0.7742 H 1 <0> 0.0821 26 H4 -2.1051 -0.5072 -0.0586 H 1 <0> 0.1428 27 H5 1.8289 -4.0938 0.5466 H 1 <0> 0.4217 28 H6 2.7741 -4.9232 -1.8768 H 1 <0> 0.1290 29 H7 2.0983 -6.3449 -3.7746 H 1 <0> 0.1330 30 H8 -0.2812 -6.8379 -4.1529 H 1 <0> 0.1320 31 H9 -1.9886 -5.9492 -2.6321 H 1 <0> 0.1290 32 H10 -4.8243 -3.7570 0.2113 H 1 <0> 0.0889 33 H11 -3.6149 -5.0655 0.2904 H 1 <0> 0.1416 34 H12 -5.2252 -5.0888 2.2308 H 1 <0> 0.1421 35 H13 -3.5279 -4.8956 2.7314 H 1 <0> 0.1311 36 H14 -3.7545 -1.3964 3.5125 H 1 <0> 0.1437 37 H15 -2.7067 -2.8340 3.4470 H 1 <0> 0.1313 38 H16 -2.1350 -1.3641 1.5842 H 1 <0> 0.1401 39 H17 -3.8417 -1.2995 1.0703 H 1 <0> 0.0935 40 H18 -4.4084 -3.9492 4.8007 H 1 <0> 0.1209 41 H19 -5.4396 -2.5002 4.7291 H 1 <0> 0.1251 42 H20 -6.0726 -4.0710 4.1812 H 1 <0> 0.1255 43 H21 -5.4251 -2.6899 2.3527 H 1 <0> 0.4247 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 15 1 10 4 5 2 11 5 6 1 12 5 7 1 13 7 8 1 14 7 27 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 28 1 19 10 11 ar 20 10 29 1 21 11 12 ar 22 11 30 1 23 12 13 ar 24 12 31 1 25 13 14 1 26 14 15 2 27 15 16 1 28 16 21 1 29 16 17 1 30 17 18 1 31 17 32 1 32 17 33 1 33 18 19 1 34 18 34 1 35 18 35 1 36 19 20 1 37 19 22 1 38 19 43 1 39 20 21 1 40 20 36 1 41 20 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 22 42 1 @MOLECULE ZINC38140720 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0226 1.8187 0.0120 C.3 1 <0> -1.3128 2 P1 0.0021 -0.0041 0.0020 P.3 1 <0> 2.2498 3 O1 0.7493 -0.5159 1.2537 O.2 1 <0> -1.0779 4 O2 -1.5084 -0.5613 0.0134 O.3 1 <0> -0.9128 5 O3 0.7253 -0.5023 -1.2691 O.3 1 <0> -1.0779 6 P2 1.6876 2.4497 -0.0009 P.3 1 <0> 2.2498 7 O4 2.4349 1.9379 1.2508 O.2 1 <0> -1.0779 8 O5 2.4108 1.9515 -1.2720 O.3 1 <0> -1.0779 9 O6 1.6658 4.0596 0.0079 O.3 1 <0> -0.9129 10 H1 -0.5498 2.1798 -0.8710 H 1 <0> 0.0749 11 H2 -0.5328 2.1703 0.9088 H 1 <0> 0.0749 12 H3 2.5437 4.4649 0.0017 H 1 <0> 0.4002 13 H4 -1.5716 -1.5263 0.0088 H 1 <0> 0.4003 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 2 6 2 4 1 7 2 5 1 8 4 13 1 9 6 7 2 10 6 8 1 11 6 9 1 12 9 12 1 @MOLECULE ZINC26819877 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0949 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0247 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0504 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0421 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1830 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0365 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1718 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0298 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1021 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0407 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1487 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0437 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7470 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1504 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1955 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2065 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1899 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4821 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7081 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1649 21 O7 0.7616 5.5056 3.8271 O.2 1 <0> -1.2116 22 O8 2.8921 5.7291 2.4284 O.3 1 <0> -1.2122 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1863 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6857 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1595 26 O11 -3.8454 3.7674 1.0723 O.2 1 <0> -1.2195 27 O12 -2.4117 5.8744 0.8471 O.3 1 <0> -1.1864 28 O13 -3.3308 4.7230 -1.2444 O.3 1 <0> -1.2062 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5235 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4883 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3334 32 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3303 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3420 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 32 1 33 30 33 1 @MOLECULE ZINC26819877 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0893 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0330 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0520 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0452 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1796 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0412 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1769 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0482 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1012 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0438 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1492 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0471 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7428 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1443 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1940 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2011 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1842 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4867 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7106 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2223 21 O7 2.8247 5.5462 2.5951 O.2 1 <0> -1.1262 22 O8 1.2437 7.5086 2.0596 O.3 1 <0> -0.8832 23 O9 0.5970 5.6939 3.7703 O.3 1 <0> -1.1225 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6838 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1603 26 O11 -3.8454 3.7674 1.0723 O.2 1 <0> -1.2116 27 O12 -2.4117 5.8744 0.8471 O.3 1 <0> -1.1975 28 O13 -3.3308 4.7230 -1.2444 O.3 1 <0> -1.1984 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5231 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4905 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3457 32 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3399 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3473 34 H10 1.6312 8.0991 2.7201 H 1 <0> 0.3895 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 22 34 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC26819877 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0938 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0274 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0517 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0460 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1757 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0443 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1706 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0336 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0993 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0466 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1521 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0611 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7448 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.2033 15 O2 3.1476 -1.0174 -0.2815 O.2 1 <0> -1.1196 16 O3 3.8202 -0.1951 -2.6285 O.3 1 <0> -0.8937 17 O4 4.5757 1.0506 -0.5037 O.3 1 <0> -1.1064 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4713 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7032 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1585 21 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2063 22 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2107 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1800 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6868 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1527 26 O11 -3.8454 3.7675 1.0723 O.2 1 <0> -1.2150 27 O12 -2.4117 5.8744 0.8471 O.3 1 <0> -1.1818 28 O13 -3.3308 4.7229 -1.2444 O.3 1 <0> -1.2025 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5172 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4930 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3294 32 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3328 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3540 34 H10 4.6125 -0.7474 -2.6770 H 1 <0> 0.3992 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 34 1 24 18 31 1 25 19 20 1 26 20 21 2 27 20 22 1 28 20 23 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC26819872 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0761 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0839 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0623 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0464 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1758 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0456 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1707 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0373 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0972 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0542 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1569 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0425 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7513 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1540 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.1995 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1947 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1944 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5013 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7080 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1628 21 O7 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2099 22 O8 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2107 23 O9 3.2259 1.3284 -5.9922 O.3 1 <0> -1.1847 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7071 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1581 26 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2147 27 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1809 28 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.2053 29 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5234 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5412 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3383 32 H8 -2.6079 1.3722 -0.4499 H 1 <0> 0.3303 33 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3346 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 32 1 33 30 33 1 @MOLECULE ZINC26819872 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0727 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0860 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0629 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0496 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1727 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0502 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1760 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0555 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0966 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0572 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1557 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0461 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7469 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1476 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.1979 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1892 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1885 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5058 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7110 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.2216 21 O7 3.6584 3.1491 -4.1035 O.2 1 <0> -1.1247 22 O8 3.4713 1.3077 -5.8956 O.3 1 <0> -0.8831 23 O9 1.5383 2.9535 -5.4571 O.3 1 <0> -1.1208 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7048 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1585 26 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2067 27 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1920 28 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.1974 29 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5227 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5376 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3504 32 H8 -2.6079 1.3722 -0.4499 H 1 <0> 0.3395 33 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3401 34 H10 3.8686 1.8439 -6.5954 H 1 <0> 0.3902 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 22 34 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC26819872 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0744 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0919 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0642 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0506 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1685 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0533 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1695 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0411 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0940 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0603 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1616 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0597 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7497 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.2048 15 O2 1.6575 3.0841 2.7850 O.2 1 <0> -1.1068 16 O3 3.3317 1.2542 3.4822 O.3 1 <0> -0.8964 17 O4 3.8923 2.9464 1.6222 O.3 1 <0> -1.1093 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.4906 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7029 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1561 21 O7 1.5651 3.1410 -5.2840 O.2 1 <0> -1.2045 22 O8 3.8534 2.9889 -4.1499 O.3 1 <0> -1.2090 23 O9 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1783 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7078 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1509 26 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2101 27 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1762 28 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.2014 29 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5167 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5554 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3342 32 H8 -2.6079 1.3722 -0.4499 H 1 <0> 0.3325 33 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3489 34 H10 3.7309 1.7827 4.1867 H 1 <0> 0.3987 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 34 1 24 18 31 1 25 19 20 1 26 20 21 2 27 20 22 1 28 20 23 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC05352207 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3689 0.0096 C.2 1 <0> 0.2051 2 C2 1.1533 2.0523 0.0021 C.2 1 <0> -0.2614 3 C3 2.4060 1.2924 -0.0140 C.2 1 <0> 0.5576 4 O1 3.4796 1.8673 -0.0207 O.2 1 <0> -0.5093 5 N1 2.3488 -0.0557 -0.0207 N.am 1 <0> -0.6470 6 H1 3.1689 -0.5736 -0.0313 H 1 <0> 0.4375 7 C4 1.1602 -0.6847 -0.0123 C.2 1 <0> 0.7046 8 O2 1.1330 -1.9005 -0.0181 O.2 1 <0> -0.5300 9 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5251 10 C5 -1.2645 -0.7403 0.0106 C.3 1 <0> 0.3130 11 H2 -1.3354 -1.3692 0.8981 H 1 <0> 0.1174 12 C6 -1.4088 -1.5931 -1.2756 C.3 1 <0> -0.1933 13 C7 -2.9450 -1.7450 -1.3932 C.3 1 <0> 0.0807 14 H3 -3.2592 -1.6503 -2.4326 H 1 <0> 0.0864 15 C8 -3.5051 -0.5814 -0.5523 C.3 1 <0> 0.0910 16 H4 -4.0828 -0.9736 0.2847 H 1 <0> 0.1028 17 O3 -2.3825 0.1706 -0.0577 O.3 1 <0> -0.3578 18 C9 -4.3918 0.3105 -1.4237 C.3 1 <0> 0.0803 19 O4 -4.9987 1.3175 -0.6116 O.3 1 <0> -0.5634 20 O5 -3.3659 -3.0009 -0.8571 O.3 1 <0> -0.5542 21 S1 1.1679 3.8143 0.0108 S.3 1 <0> -0.0427 22 H5 -0.9568 1.9000 0.0259 H 1 <0> 0.1959 23 H6 -1.0028 -1.0663 -2.1391 H 1 <0> 0.0941 24 H7 -0.9301 -2.5647 -1.1539 H 1 <0> 0.1128 25 H8 -3.7846 0.7833 -2.1956 H 1 <0> 0.0583 26 H9 -5.1677 -0.2951 -1.8919 H 1 <0> 0.0686 27 H10 -5.5762 1.9208 -1.0992 H 1 <0> 0.3864 28 H11 -2.9952 -3.7680 -1.3146 H 1 <0> 0.3910 29 H12 2.4755 4.1289 0.0002 H 1 <0> 0.1004 @BOND 1 1 9 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 21 29 1 @MOLECULE ZINC26973597 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0918 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0255 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0553 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0477 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1822 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0382 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1772 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0401 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1016 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0379 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1539 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0521 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7515 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1521 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1960 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2071 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1918 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4860 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7147 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1672 21 O7 0.7616 5.5056 3.8271 O.2 1 <0> -1.2117 22 O8 2.8921 5.7291 2.4284 O.3 1 <0> -1.2141 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1891 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6921 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1535 26 O11 -3.8454 3.7674 1.0723 O.2 1 <0> -1.2267 27 O12 -2.4117 5.8744 0.8471 O.3 1 <0> -1.1777 28 O13 -3.3308 4.7230 -1.2444 O.3 1 <0> -1.1992 29 O14 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5506 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4882 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3320 32 H8 0.0142 0.1421 2.4850 H 1 <0> 0.3507 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3378 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 32 1 33 30 33 1 @MOLECULE ZINC13519257 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0753 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0578 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> 0.1828 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.1520 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1589 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1615 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7206 8 P1 -1.9387 -1.4293 -1.1565 P.3 1 <0> 2.1669 9 O2 -1.7592 -0.7132 -2.5384 O.2 1 <0> -1.2330 10 O3 -1.1786 -2.7991 -1.1755 O.3 1 <0> -1.1723 11 O4 -3.4624 -1.6812 -0.8929 O.3 1 <0> -1.2007 12 O5 0.7614 -1.9398 1.2337 O.3 1 <0> -0.7039 13 P2 0.1095 -2.8320 2.4045 P.3 1 <0> 2.1920 14 O6 0.7149 -2.4052 3.7850 O.2 1 <0> -1.2083 15 O7 -1.4418 -2.6140 2.4249 O.3 1 <0> -1.2077 16 O8 0.4208 -4.3450 2.1431 O.3 1 <0> -1.2078 17 O9 2.8686 -0.4547 2.3884 O.3 1 <0> -0.7053 18 P3 4.1939 -1.3652 2.3072 P.3 1 <0> 2.1875 19 O10 3.9031 -2.6343 1.4359 O.2 1 <0> -1.1975 20 O11 5.3555 -0.5398 1.6562 O.3 1 <0> -1.2207 21 O12 4.6129 -1.8075 3.7506 O.3 1 <0> -1.2025 22 O13 3.4973 2.0431 1.2290 O.3 1 <0> -0.7326 23 P4 4.0975 2.9738 2.3976 P.3 1 <0> 2.2131 24 O14 3.1938 4.2129 2.5845 O.2 1 <0> -1.1323 25 O15 4.1518 2.1723 3.7174 O.3 1 <0> -1.0875 26 O16 5.5827 3.4483 1.9964 O.3 1 <0> -0.8921 27 O17 1.3973 3.4842 0.0074 O.3 1 <0> -0.5427 28 O18 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5203 29 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0460 30 H2 1.9269 1.7038 -0.8972 H 1 <0> 0.0631 31 H3 1.6465 1.9000 2.1359 H 1 <0> 0.0636 32 H4 2.6876 -0.3328 0.3339 H 1 <0> 0.0291 33 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0402 34 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0446 35 H7 6.0067 4.0137 2.6564 H 1 <0> 0.3812 36 H8 0.9431 3.8756 -0.7512 H 1 <0> 0.3359 37 H9 -0.7381 2.9496 1.2579 H 1 <0> 0.3364 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 27 1 7 2 30 1 8 3 4 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 17 18 1 28 18 19 2 29 18 20 1 30 18 21 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 35 1 36 27 36 1 37 28 37 1 @MOLECULE ZINC13519257 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0722 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0594 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> 0.1739 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.1648 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1541 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1672 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7208 8 P1 -1.9387 -1.4293 -1.1565 P.3 1 <0> 2.1677 9 O2 -1.7592 -0.7132 -2.5384 O.2 1 <0> -1.2312 10 O3 -1.1786 -2.7991 -1.1755 O.3 1 <0> -1.1746 11 O4 -3.4624 -1.6812 -0.8930 O.3 1 <0> -1.2005 12 O5 0.7614 -1.9398 1.2337 O.3 1 <0> -0.7131 13 P2 0.1095 -2.8320 2.4045 P.3 1 <0> 2.1887 14 O6 0.7149 -2.4052 3.7850 O.2 1 <0> -1.2157 15 O7 -1.4418 -2.6140 2.4249 O.3 1 <0> -1.2009 16 O8 0.4208 -4.3450 2.1431 O.3 1 <0> -1.2063 17 O9 2.8686 -0.4547 2.3884 O.3 1 <0> -0.7044 18 P3 4.1939 -1.3652 2.3072 P.3 1 <0> 2.2333 19 O10 3.9071 -2.6168 1.4480 O.2 1 <0> -1.1167 20 O11 5.3394 -0.5512 1.6651 O.3 1 <0> -1.1208 21 O12 4.6245 -1.8197 3.7905 O.3 1 <0> -0.8809 22 O13 3.4973 2.0431 1.2290 O.3 1 <0> -0.7387 23 P4 4.0975 2.9738 2.3976 P.3 1 <0> 2.1778 24 O14 3.1812 4.2303 2.5871 O.2 1 <0> -1.2159 25 O15 4.1526 2.1611 3.7359 O.3 1 <0> -1.1915 26 O16 5.5428 3.4355 2.0072 O.3 1 <0> -1.2064 27 O17 1.3973 3.4842 0.0074 O.3 1 <0> -0.5279 28 O18 -0.6875 1.9866 1.1861 O.3 1 <0> -0.5241 29 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0444 30 H2 1.9269 1.7038 -0.8972 H 1 <0> 0.0575 31 H3 1.6465 1.9000 2.1359 H 1 <0> 0.0566 32 H4 2.6876 -0.3328 0.3339 H 1 <0> 0.0368 33 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0469 34 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0451 35 H7 5.4175 -2.3724 3.8179 H 1 <0> 0.3720 36 H8 0.9431 3.8756 -0.7512 H 1 <0> 0.3307 37 H9 -0.7381 2.9496 1.2579 H 1 <0> 0.3413 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 27 1 7 2 30 1 8 3 4 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 17 18 1 28 18 19 2 29 18 20 1 30 18 21 1 31 21 35 1 32 22 23 1 33 23 24 2 34 23 25 1 35 23 26 1 36 27 36 1 37 28 37 1 @MOLECULE ZINC26973597 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0871 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0339 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0550 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0565 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1809 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0428 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1818 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0578 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1009 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0411 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1541 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0554 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7472 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1461 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1945 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2017 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1860 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4906 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7160 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2215 21 O7 2.8247 5.5462 2.5951 O.2 1 <0> -1.1269 22 O8 1.2437 7.5086 2.0596 O.3 1 <0> -0.8841 23 O9 0.5970 5.6939 3.7703 O.3 1 <0> -1.1222 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6904 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1547 26 O11 -3.8454 3.7674 1.0723 O.2 1 <0> -1.2188 27 O12 -2.4117 5.8744 0.8471 O.3 1 <0> -1.1890 28 O13 -3.3308 4.7230 -1.2444 O.3 1 <0> -1.1914 29 O14 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5570 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4905 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3443 32 H8 0.0142 0.1421 2.4850 H 1 <0> 0.3605 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3433 34 H10 1.6312 8.0991 2.7201 H 1 <0> 0.3889 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 22 34 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC26973597 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0926 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0283 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0545 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0570 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1760 6 H3 -1.2598 3.4606 2.1720 H 1 <0> 0.0459 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1757 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0438 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0991 10 H5 2.4245 3.5225 -0.0022 H 1 <0> 0.0438 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1563 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0688 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7486 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.2029 15 O2 3.1476 -1.0174 -0.2815 O.2 1 <0> -1.1193 16 O3 3.8202 -0.1951 -2.6285 O.3 1 <0> -0.8943 17 O4 4.5757 1.0505 -0.5037 O.3 1 <0> -1.1066 18 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4752 19 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7097 20 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1608 21 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2065 22 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2125 23 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.1828 24 O10 -1.4407 3.5824 0.1175 O.3 1 <0> -0.6931 25 P3 -2.7661 4.4929 0.1987 P.3 1 <0> 2.1465 26 O11 -3.8454 3.7675 1.0723 O.2 1 <0> -1.2221 27 O12 -2.4117 5.8744 0.8471 O.3 1 <0> -1.1730 28 O13 -3.3308 4.7229 -1.2444 O.3 1 <0> -1.1953 29 O14 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5489 30 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.4929 31 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3280 32 H8 0.0142 0.1421 2.4850 H 1 <0> 0.3518 33 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3502 34 H10 4.6125 -0.7474 -2.6770 H 1 <0> 0.3988 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 34 1 24 18 31 1 25 19 20 1 26 20 21 2 27 20 22 1 28 20 23 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC26973607 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0735 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0806 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0663 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0486 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1760 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0469 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1759 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0473 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0966 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0511 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1622 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0507 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7559 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1562 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2002 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1955 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1965 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5052 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7147 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1653 21 O7 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2101 22 O8 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2126 23 O9 3.2259 1.3284 -5.9922 O.3 1 <0> -1.1877 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7132 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1520 26 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2220 27 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1724 28 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.1986 29 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.5508 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5412 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3367 32 H8 -1.2117 3.4046 -0.4523 H 1 <0> 0.3553 33 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3352 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 32 1 33 30 33 1 @MOLECULE ZINC26973607 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0710 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0828 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0651 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0574 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1749 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0514 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1807 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0648 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0963 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0542 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1608 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0542 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7514 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1498 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.1987 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.1900 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1906 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5097 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7165 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.2208 21 O7 3.6584 3.1491 -4.1035 O.2 1 <0> -1.1254 22 O8 3.4713 1.3077 -5.8956 O.3 1 <0> -0.8842 23 O9 1.5383 2.9534 -5.4571 O.3 1 <0> -1.1206 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7111 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1528 26 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2140 27 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1837 28 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.1907 29 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.5570 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5378 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3490 32 H8 -1.2117 3.4046 -0.4523 H 1 <0> 0.3649 33 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3411 34 H10 3.8686 1.8439 -6.5954 H 1 <0> 0.3895 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 31 1 24 19 20 1 25 20 21 2 26 20 22 1 27 20 23 1 28 22 34 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC26973607 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0735 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0889 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0663 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0579 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1698 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0546 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1743 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0509 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.0937 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0573 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1660 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0673 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7535 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.2047 15 O2 1.6575 3.0841 2.7850 O.2 1 <0> -1.1067 16 O3 3.3317 1.2542 3.4822 O.3 1 <0> -0.8972 17 O4 3.8923 2.9464 1.6222 O.3 1 <0> -1.1098 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.4944 19 O6 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7095 20 P2 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1586 21 O7 1.5651 3.1410 -5.2840 O.2 1 <0> -1.2048 22 O8 3.8534 2.9889 -4.1499 O.3 1 <0> -1.2110 23 O9 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1813 24 O10 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.7138 25 P3 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1446 26 O11 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2173 27 O12 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1676 28 O13 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.1946 29 O14 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.5489 30 O15 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5555 31 H7 2.6125 -0.6982 -0.5109 H 1 <0> 0.3327 32 H8 -1.2117 3.4046 -0.4523 H 1 <0> 0.3566 33 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3499 34 H10 3.7309 1.7827 4.1867 H 1 <0> 0.3983 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 30 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 19 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 34 1 24 18 31 1 25 19 20 1 26 20 21 2 27 20 22 1 28 20 23 1 29 24 25 1 30 25 26 2 31 25 27 1 32 25 28 1 33 29 32 1 34 30 33 1 @MOLECULE ZINC01532804 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1540 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0618 3 N1 -1.3761 -0.5125 0.0124 N.3 1 <0> -0.8533 4 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0071 5 N2 1.3968 3.5242 0.0076 N.4 1 <0> -0.6371 6 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0859 7 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0969 8 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0384 9 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0834 10 H5 -1.9048 -0.1399 -0.7619 H 1 <0> 0.3461 11 H6 1.9439 1.6943 0.8826 H 1 <0> 0.1357 12 H7 1.9269 1.7038 -0.8972 H 1 <0> 0.1333 13 H8 0.9088 3.8584 -0.8098 H 1 <0> 0.4355 14 H9 0.9245 3.8496 0.8378 H 1 <0> 0.4366 15 H10 -1.3893 -1.5214 0.0072 H 1 <0> 0.3584 16 H11 2.3434 3.8734 0.0005 H 1 <0> 0.4395 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 10 1 9 3 15 1 10 4 5 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 5 16 1 @MOLECULE ZINC01532734 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1498 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1503 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0094 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.5097 5 C4 -2.7915 -2.5110 0.0152 C.3 1 <0> -0.0075 6 C5 -2.7708 -4.0408 0.0068 C.3 1 <0> -0.1524 7 C6 -4.2062 -4.5704 0.0177 C.3 1 <0> 0.0629 8 N2 -4.1863 -6.0392 0.0096 N.3 1 <0> -0.8529 9 C7 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0099 10 N3 1.3968 3.5242 0.0076 N.4 1 <0> -0.5104 11 C8 2.7749 4.0327 -0.0028 C.3 1 <0> -0.0049 12 C9 2.7542 5.5625 0.0056 C.3 1 <0> -0.1880 13 C10 4.1896 6.0921 -0.0052 C.3 1 <0> -0.0023 14 N4 4.1697 7.5609 0.0029 N.4 1 <0> -0.6386 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1016 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1013 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1012 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1008 19 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.1360 20 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1366 21 H7 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4321 22 H8 -3.3017 -2.1594 0.9120 H 1 <0> 0.1341 23 H9 -3.3187 -2.1499 -0.8678 H 1 <0> 0.1364 24 H10 -2.2606 -4.3923 -0.8900 H 1 <0> 0.0983 25 H11 -2.2436 -4.4019 0.8899 H 1 <0> 0.0873 26 H12 -4.7164 -4.2189 0.9145 H 1 <0> 0.0384 27 H13 -4.7334 -4.2093 -0.8654 H 1 <0> 0.0835 28 H14 -3.6478 -6.3978 0.7839 H 1 <0> 0.3472 29 H15 1.9439 1.6943 0.8826 H 1 <0> 0.1402 30 H16 1.9269 1.7038 -0.8972 H 1 <0> 0.1404 31 H17 0.9088 3.8584 -0.8098 H 1 <0> 0.4344 32 H18 3.3021 3.6716 0.8803 H 1 <0> 0.1456 33 H19 3.2851 3.6811 -0.8996 H 1 <0> 0.1457 34 H20 2.2270 5.9236 -0.8774 H 1 <0> 0.1137 35 H21 2.2440 5.9140 0.9024 H 1 <0> 0.1136 36 H22 4.7168 5.7310 0.8778 H 1 <0> 0.1458 37 H23 4.6998 5.7406 -0.9020 H 1 <0> 0.1458 38 H24 3.6817 7.8952 -0.8146 H 1 <0> 0.4411 39 H25 3.6974 7.8863 0.8330 H 1 <0> 0.4410 40 H26 -0.9254 -2.3367 0.8222 H 1 <0> 0.4310 41 H27 5.1163 7.9102 -0.0043 H 1 <0> 0.4534 42 H28 0.9245 3.8496 0.8378 H 1 <0> 0.4344 43 H29 -5.1232 -6.4136 0.0165 H 1 <0> 0.3624 @BOND 1 1 2 1 2 1 9 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 40 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 24 1 19 6 25 1 20 7 8 1 21 7 26 1 22 7 27 1 23 8 28 1 24 8 43 1 25 9 10 1 26 9 29 1 27 9 30 1 28 10 11 1 29 10 31 1 30 10 42 1 31 11 12 1 32 11 32 1 33 11 33 1 34 12 13 1 35 12 34 1 36 12 35 1 37 13 14 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 14 41 1 @MOLECULE ZINC01532734 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1184 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0565 4 N1 -1.4134 -2.0025 0.0048 N.3 1 <0> -0.6914 5 C4 -2.7775 -2.5475 0.0149 C.3 1 <0> 0.0596 6 C5 -2.7159 -4.0763 0.0061 C.3 1 <0> -0.1535 7 C6 -4.1367 -4.6440 0.0166 C.3 1 <0> -0.0070 8 N2 -4.0776 -6.1118 0.0082 N.4 1 <0> -0.6376 9 C7 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0091 10 N3 1.3968 3.5242 0.0076 N.4 1 <0> -0.5103 11 C8 2.7749 4.0327 -0.0028 C.3 1 <0> -0.0050 12 C9 2.7542 5.5625 0.0056 C.3 1 <0> -0.1876 13 C10 4.1896 6.0921 -0.0052 C.3 1 <0> -0.0023 14 N4 4.1697 7.5609 0.0029 N.4 1 <0> -0.6384 15 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0896 16 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0921 17 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0760 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0871 19 H5 -1.9435 -0.1821 0.9097 H 1 <0> 0.0806 20 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0388 21 H7 -3.2970 -2.2100 0.9117 H 1 <0> 0.0863 22 H8 -3.3140 -2.2004 -0.8682 H 1 <0> 0.0447 23 H9 -2.1964 -4.4138 -0.8907 H 1 <0> 0.0880 24 H10 -2.1794 -4.4234 0.8891 H 1 <0> 0.0991 25 H11 -4.6562 -4.3064 0.9134 H 1 <0> 0.1361 26 H12 -4.6732 -4.2969 -0.8664 H 1 <0> 0.1337 27 H13 -3.5967 -6.4242 -0.8220 H 1 <0> 0.4366 28 H14 -3.5809 -6.4331 0.8256 H 1 <0> 0.4377 29 H15 1.9439 1.6943 0.8826 H 1 <0> 0.1378 30 H16 1.9269 1.7038 -0.8972 H 1 <0> 0.1364 31 H17 0.9088 3.8584 -0.8098 H 1 <0> 0.4322 32 H18 3.3021 3.6716 0.8803 H 1 <0> 0.1444 33 H19 3.2851 3.6811 -0.8996 H 1 <0> 0.1440 34 H20 2.2270 5.9236 -0.8774 H 1 <0> 0.1126 35 H21 2.2440 5.9140 0.9024 H 1 <0> 0.1129 36 H22 4.7168 5.7310 0.8778 H 1 <0> 0.1456 37 H23 4.6998 5.7406 -0.9020 H 1 <0> 0.1455 38 H24 3.6817 7.8952 -0.8146 H 1 <0> 0.4406 39 H25 3.6974 7.8863 0.8330 H 1 <0> 0.4406 40 H26 -0.8899 -2.3527 -0.7835 H 1 <0> 0.3476 41 H27 5.1163 7.9102 -0.0043 H 1 <0> 0.4522 42 H28 0.9245 3.8496 0.8378 H 1 <0> 0.4327 43 H29 -5.0145 -6.4861 0.0151 H 1 <0> 0.4431 @BOND 1 1 2 1 2 1 9 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 40 1 13 5 6 1 14 5 21 1 15 5 22 1 16 6 7 1 17 6 23 1 18 6 24 1 19 7 8 1 20 7 25 1 21 7 26 1 22 8 27 1 23 8 28 1 24 8 43 1 25 9 10 1 26 9 29 1 27 9 30 1 28 10 11 1 29 10 31 1 30 10 42 1 31 11 12 1 32 11 32 1 33 11 33 1 34 12 13 1 35 12 34 1 36 12 35 1 37 13 14 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 14 41 1 @MOLECULE ZINC14556041 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0433 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0734 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> 0.1771 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.1553 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1630 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1229 7 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.4805 8 O2 0.7614 -1.9398 1.2337 O.3 1 <0> -0.7073 9 P1 0.1095 -2.8320 2.4045 P.3 1 <0> 2.1615 10 O3 0.7150 -2.4052 3.7850 O.2 1 <0> -1.1996 11 O4 -1.4418 -2.6140 2.4249 O.3 1 <0> -1.2210 12 O5 0.4208 -4.3450 2.1431 O.3 1 <0> -1.1838 13 O6 2.8463 -0.4422 0.0550 O.3 1 <0> -0.7118 14 P2 4.1729 -1.3533 0.1010 P.3 1 <0> 2.1510 15 O7 5.2687 -0.6372 0.9616 O.2 1 <0> -1.1903 16 O8 3.8308 -2.7417 0.7413 O.3 1 <0> -1.1884 17 O9 4.7099 -1.5678 -1.3550 O.3 1 <0> -1.2139 18 O10 3.4973 2.0431 1.2290 O.3 1 <0> -0.7153 19 P3 4.0975 2.9738 2.3976 P.3 1 <0> 2.1716 20 O11 3.1811 4.2303 2.5871 O.2 1 <0> -1.2135 21 O12 4.1526 2.1611 3.7359 O.3 1 <0> -1.2014 22 O13 5.5428 3.4355 2.0072 O.3 1 <0> -1.1959 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.5305 24 O15 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5724 25 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0597 26 H2 1.9269 1.7038 -0.8972 H 1 <0> 0.0855 27 H3 1.6465 1.9000 2.1359 H 1 <0> 0.0272 28 H4 2.7046 -0.3424 2.1137 H 1 <0> 0.0587 29 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0381 30 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0416 31 H7 0.2557 -0.1806 -1.9994 H 1 <0> 0.3223 32 H8 0.9431 3.8756 -0.7512 H 1 <0> 0.3207 33 H9 -0.7617 2.9629 -1.2077 H 1 <0> 0.3526 @BOND 1 1 6 1 2 1 2 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 23 1 7 2 26 1 8 3 4 1 9 3 18 1 10 3 27 1 11 4 5 1 12 4 13 1 13 4 28 1 14 5 6 1 15 5 8 1 16 5 29 1 17 6 7 1 18 6 30 1 19 7 31 1 20 8 9 1 21 9 10 2 22 9 11 1 23 9 12 1 24 13 14 1 25 14 15 2 26 14 16 1 27 14 17 1 28 18 19 1 29 19 20 2 30 19 21 1 31 19 22 1 32 23 32 1 33 24 33 1 @MOLECULE ZINC14556041 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0398 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0758 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> 0.1705 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> 0.1630 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1615 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1223 7 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.4997 8 O2 0.7614 -1.9398 1.2337 O.3 1 <0> -0.7154 9 P1 0.1095 -2.8320 2.4045 P.3 1 <0> 2.1497 10 O3 0.7150 -2.4052 3.7850 O.2 1 <0> -1.1915 11 O4 -1.4418 -2.6140 2.4249 O.3 1 <0> -1.2114 12 O5 0.4208 -4.3450 2.1431 O.3 1 <0> -1.1791 13 O6 2.8463 -0.4422 0.0550 O.3 1 <0> -0.7092 14 P2 4.1729 -1.3533 0.1010 P.3 1 <0> 2.1764 15 O7 3.9024 -2.6141 0.9521 O.2 1 <0> -1.0916 16 O8 4.5750 -1.7918 -1.3950 O.3 1 <0> -0.9001 17 O9 5.3305 -0.5462 0.7298 O.3 1 <0> -1.0920 18 O10 3.4973 2.0431 1.2290 O.3 1 <0> -0.7198 19 P3 4.0975 2.9738 2.3976 P.3 1 <0> 2.1577 20 O11 3.1811 4.2303 2.5871 O.2 1 <0> -1.2035 21 O12 4.1526 2.1611 3.7359 O.3 1 <0> -1.1961 22 O13 5.5428 3.4355 2.0072 O.3 1 <0> -1.1883 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.5272 24 O15 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5711 25 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0660 26 H2 1.9269 1.7038 -0.8972 H 1 <0> 0.0798 27 H3 1.6465 1.9000 2.1359 H 1 <0> 0.0442 28 H4 2.7046 -0.3424 2.1137 H 1 <0> 0.0737 29 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.0552 30 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0523 31 H7 0.2557 -0.1806 -1.9994 H 1 <0> 0.3325 32 H8 0.9431 3.8756 -0.7512 H 1 <0> 0.3286 33 H9 -0.7617 2.9629 -1.2077 H 1 <0> 0.3590 34 H10 5.3672 -2.3441 -1.4435 H 1 <0> 0.3880 @BOND 1 1 6 1 2 1 2 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 23 1 7 2 26 1 8 3 4 1 9 3 18 1 10 3 27 1 11 4 5 1 12 4 13 1 13 4 28 1 14 5 6 1 15 5 8 1 16 5 29 1 17 6 7 1 18 6 30 1 19 7 31 1 20 8 9 1 21 9 10 2 22 9 11 1 23 9 12 1 24 13 14 1 25 14 15 2 26 14 16 1 27 14 17 1 28 16 34 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 23 32 1 34 24 33 1 @MOLECULE ZINC49642695 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3405 0.0094 C.2 1 <0> 0.2716 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5577 3 C2 -1.3195 -0.4313 0.0123 C.2 1 <0> -0.2028 4 C3 -2.0915 0.7214 0.0259 C.2 1 <0> 0.3942 5 N2 -1.2527 1.7644 0.0292 N.2 1 <0> -0.5431 6 N3 -3.4780 0.7819 0.0391 N.pl3 1 <0> -0.8244 7 C4 -1.7838 -1.7691 0.0092 C.2 1 <0> 0.6082 8 O1 -2.9798 -1.9987 0.0189 O.2 1 <0> -0.5541 9 N4 -0.9021 -2.7884 -0.0047 N.am 1 <0> -0.8605 10 H1 0.8583 1.9743 0.0045 H 1 <0> 0.2195 11 H2 -3.9991 -0.0363 0.0393 H 1 <0> 0.4215 12 H3 -3.9259 1.6422 0.0480 H 1 <0> 0.4055 13 H4 0.0505 -2.6056 -0.0125 H 1 <0> 0.3933 14 H5 -1.2201 -3.7048 -0.0068 H 1 <0> 0.4061 15 H6 0.7902 -0.5695 -0.0090 H 1 <0> 0.4227 @BOND 1 1 2 1 2 1 10 1 3 1 5 2 4 2 3 1 5 2 15 1 6 3 7 1 7 3 4 2 8 4 5 1 9 4 6 1 10 6 11 1 11 6 12 1 12 7 8 2 13 7 9 am 14 9 13 1 15 9 14 1 @MOLECULE ZINC08215530 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3727 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4965 3 C2 -1.1344 -0.7148 0.0095 C.2 1 <0> 0.2526 4 C3 -2.3644 -0.0500 0.0253 C.2 1 <0> -0.1002 5 C4 -2.3649 1.3672 0.0329 C.2 1 <0> 0.5783 6 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6468 7 O1 -3.4110 1.9929 0.0466 O.2 1 <0> -0.5183 8 N3 -3.3327 -0.9954 0.0298 N.2 1 <0> -0.4337 9 C5 -2.7826 -2.1753 0.0180 C.2 1 <0> 0.2529 10 N4 -1.4254 -2.0514 0.0052 N.pl3 1 <0> -0.4392 11 C6 -0.4554 -3.1492 -0.0103 C.3 1 <0> 0.2997 12 H1 0.4114 -2.8802 -0.6140 H 1 <0> 0.1235 13 C7 -0.0196 -3.5022 1.4291 C.3 1 <0> 0.0380 14 H2 -0.7846 -3.2004 2.1446 H 1 <0> 0.0829 15 C8 0.1274 -5.0401 1.4103 C.3 1 <0> 0.0477 16 H3 -0.5648 -5.4986 2.1165 H 1 <0> 0.0944 17 C9 -0.2369 -5.4344 -0.0382 C.3 1 <0> 0.0863 18 H4 0.6636 -5.5177 -0.6467 H 1 <0> 0.1049 19 O2 -1.0679 -4.3542 -0.5190 O.3 1 <0> -0.3329 20 C10 -1.0119 -6.7535 -0.0523 C.3 1 <0> 0.1420 21 O3 -1.2374 -7.1591 -1.4038 O.3 1 <0> -0.7623 22 P1 -2.0259 -8.5072 -1.7948 P.3 1 <0> 2.2878 23 O4 -1.3580 -9.7145 -1.0997 O.2 1 <0> -1.0986 24 O5 -3.4963 -8.3960 -1.3336 O.3 1 <0> -1.1082 25 O6 -1.9783 -8.7131 -3.3909 O.3 1 <0> -1.0976 26 P2 -2.2840 -9.9557 -4.3679 P.3 1 <0> 2.3537 27 O7 -1.7373 -11.2549 -3.7352 O.2 1 <0> -1.1051 28 O8 -3.8096 -10.0856 -4.5740 O.3 1 <0> -1.1151 29 O9 -1.5694 -9.7091 -5.7894 O.3 1 <0> -1.0985 30 P3 -1.2277 -10.6531 -7.0481 P.3 1 <0> 2.2761 31 O10 -2.4554 -11.5291 -7.3832 O.2 1 <0> -1.1169 32 O11 -0.8579 -9.7383 -8.3203 O.3 1 <0> -0.9090 33 O12 -0.0269 -11.5609 -6.7000 O.3 1 <0> -1.1166 34 O13 1.4721 -5.4183 1.7120 O.3 1 <0> -0.5304 35 O14 1.2289 -2.8809 1.7409 O.3 1 <0> -0.5315 36 H5 0.9226 1.8343 0.0031 H 1 <0> 0.2149 37 H6 -1.1467 2.9758 0.0347 H 1 <0> 0.4214 38 H7 -3.3209 -3.1116 0.0180 H 1 <0> 0.2346 39 H8 -0.4347 -7.5196 0.4655 H 1 <0> 0.0801 40 H9 -1.9693 -6.6178 0.4509 H 1 <0> 0.0615 41 H10 1.7711 -5.1416 2.5890 H 1 <0> 0.3732 42 H11 1.5498 -3.0691 2.6335 H 1 <0> 0.3781 43 H12 -0.6404 -10.2417 -9.1168 H 1 <0> 0.3997 @BOND 1 1 2 2 2 1 36 1 3 1 6 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 37 1 12 8 9 2 13 9 38 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 35 1 22 15 16 1 23 15 17 1 24 15 34 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 39 1 30 20 40 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 29 30 1 40 30 31 2 41 30 32 1 42 30 33 1 43 32 43 1 44 34 41 1 45 35 42 1 @MOLECULE ZINC03875255 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3155 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2076 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5135 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7146 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5522 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6586 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4247 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5559 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5322 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3071 11 H2 4.1725 1.8815 -0.9191 H 1 <0> 0.1178 12 C6 4.4256 1.7847 1.2427 C.3 1 <0> 0.0394 13 H3 5.1768 1.0273 1.0189 H 1 <0> 0.0920 14 C7 5.1009 3.1224 1.6191 C.3 1 <0> 0.0449 15 H4 6.1860 3.0264 1.5813 H 1 <0> 0.0885 16 C8 4.6068 4.1094 0.5383 C.3 1 <0> 0.0866 17 H5 5.3305 4.1760 -0.2741 H 1 <0> 0.1036 18 O3 3.3663 3.5441 0.0587 O.3 1 <0> -0.3406 19 C9 4.3650 5.4911 1.1493 C.3 1 <0> 0.1491 20 O4 4.0217 6.4158 0.1152 O.3 1 <0> -0.7685 21 P1 3.6993 7.9676 0.3981 P.3 1 <0> 2.2892 22 O5 2.5728 8.0761 1.4499 O.2 1 <0> -1.0983 23 O6 4.9693 8.6688 0.9295 O.3 1 <0> -1.1121 24 O7 3.2274 8.6755 -0.9687 O.3 1 <0> -1.0983 25 P2 2.4932 10.0666 -1.3121 P.3 1 <0> 2.3536 26 O8 1.3889 10.3380 -0.2663 O.2 1 <0> -1.1048 27 O9 3.5259 11.2154 -1.2807 O.3 1 <0> -1.1160 28 O10 1.8338 9.9777 -2.7782 O.3 1 <0> -1.0985 29 P3 0.7427 10.8588 -3.5690 P.3 1 <0> 2.2757 30 O11 1.0585 12.3595 -3.3812 O.2 1 <0> -1.1171 31 O12 0.7906 10.4923 -5.1360 O.3 1 <0> -0.9092 32 O13 -0.6661 10.5554 -3.0119 O.3 1 <0> -1.1161 33 O14 4.6819 3.5469 2.9177 O.3 1 <0> -0.5227 34 O15 3.5668 1.3406 2.2951 O.3 1 <0> -0.5337 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1747 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1934 37 H8 3.5489 5.4321 1.8695 H 1 <0> 0.0733 38 H9 5.2705 5.8292 1.6531 H 1 <0> 0.0706 39 H10 4.9153 2.9321 3.6267 H 1 <0> 0.3691 40 H11 4.0310 1.1154 3.1129 H 1 <0> 0.3768 41 H12 0.1580 10.9866 -5.6751 H 1 <0> 0.3998 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 31 41 1 41 33 39 1 42 34 40 1 @MOLECULE ZINC03875256 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3113 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1992 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5251 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6948 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5178 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6600 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4276 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5552 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5320 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3090 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1332 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> 0.0305 13 H3 4.2882 0.7817 1.5734 H 1 <0> 0.0986 14 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0520 15 H4 6.5730 1.5192 1.3614 H 1 <0> 0.0909 16 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0932 17 H5 6.2158 0.6434 -0.7666 H 1 <0> 0.1107 18 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3326 19 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1353 20 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7663 21 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2908 22 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1005 23 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1133 24 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0986 25 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.3545 26 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1057 27 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.1163 28 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -1.0986 29 P3 6.0056 1.6086 -9.4731 P.3 1 <0> 2.2762 30 O11 7.2054 1.9784 -10.3735 O.2 1 <0> -1.1172 31 O12 5.4314 0.1689 -9.9086 O.3 1 <0> -0.9090 32 O13 4.8972 2.6737 -9.6289 O.3 1 <0> -1.1167 33 O14 6.1543 3.5028 0.8880 O.3 1 <0> -0.5282 34 O15 4.0251 2.7071 2.3282 O.3 1 <0> -0.5458 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1718 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1821 37 H8 6.1480 3.5966 -1.5403 H 1 <0> 0.0669 38 H9 7.6330 2.6953 -1.1521 H 1 <0> 0.0652 39 H10 6.1088 3.8548 1.7875 H 1 <0> 0.3749 40 H11 4.5006 2.5565 3.1566 H 1 <0> 0.3826 41 H12 5.1239 0.1288 -10.8245 H 1 <0> 0.3996 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 31 41 1 41 33 39 1 42 34 40 1 @MOLECULE ZINC03875257 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3092 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1949 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5297 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6948 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5150 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6610 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4253 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5542 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5290 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3115 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1168 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> 0.0333 13 H3 3.7751 1.6965 2.1205 H 1 <0> 0.0894 14 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0498 15 H4 6.3116 2.8605 0.9593 H 1 <0> 0.0926 16 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0867 17 H5 5.2100 4.4516 -0.2711 H 1 <0> 0.1043 18 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3402 19 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1456 20 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7679 21 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2892 22 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.0991 23 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1119 24 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0982 25 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.3535 26 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.1049 27 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.1160 28 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -1.0984 29 P3 -0.5245 10.9186 -1.7042 P.3 1 <0> 2.2759 30 O11 -0.3646 12.3883 -1.2556 O.2 1 <0> -1.1172 31 O12 -0.6331 10.8562 -3.3094 O.3 1 <0> -0.9092 32 O13 -1.8062 10.3254 -1.0779 O.3 1 <0> -1.1162 33 O14 5.4391 3.4472 2.7516 O.3 1 <0> -0.5339 34 O15 5.2144 0.6224 1.0663 O.3 1 <0> -0.5238 35 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1769 36 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1960 37 H8 3.5619 5.0287 2.2345 H 1 <0> 0.0659 38 H9 5.1840 5.6939 1.9269 H 1 <0> 0.0755 39 H10 5.8440 2.7789 3.3212 H 1 <0> 0.3749 40 H11 5.7472 0.3800 1.8360 H 1 <0> 0.3738 41 H12 -1.3822 11.3484 -3.6723 H 1 <0> 0.3998 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 31 41 1 41 33 39 1 42 34 40 1 @MOLECULE ZINC03875258 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0788 -0.5023 -0.6168 C.2 1 <0> -0.3092 2 C2 2.2495 0.1705 -0.6244 C.2 1 <0> 0.1912 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5250 4 C3 1.2603 1.9279 0.5965 C.2 1 <0> 0.7145 5 O1 1.3571 3.0141 1.1343 O.2 1 <0> -0.5515 6 N2 0.0812 1.2792 0.6188 N.am 1 <0> -0.6593 7 H1 -0.6826 1.6806 1.0620 H 1 <0> 0.4242 8 C4 -0.0425 0.0738 0.0275 C.2 1 <0> 0.5565 9 O2 -1.1090 -0.5139 0.0472 O.2 1 <0> -0.5321 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3010 11 H2 3.4209 3.1806 -0.2039 H 1 <0> 0.1442 12 C6 4.3213 1.9395 1.3304 C.3 1 <0> 0.0420 13 H3 4.5353 2.9080 1.7823 H 1 <0> 0.0952 14 C7 5.6366 1.2090 0.9659 C.3 1 <0> 0.0480 15 H4 5.8677 0.4354 1.6981 H 1 <0> 0.0927 16 C8 5.2903 0.5833 -0.4092 C.3 1 <0> 0.0693 17 H5 4.7320 -0.3438 -0.2794 H 1 <0> 0.1009 18 O3 4.4657 1.5909 -1.0413 O.3 1 <0> -0.3208 19 C9 6.5614 0.3354 -1.2238 C.3 1 <0> 0.1458 20 O4 6.2261 -0.3463 -2.4342 O.3 1 <0> -0.7685 21 P1 7.3222 -0.7690 -3.5351 P.3 1 <0> 2.2888 22 O5 8.1282 0.4773 -3.9642 O.2 1 <0> -1.0977 23 O6 8.2806 -1.8193 -2.9307 O.3 1 <0> -1.1108 24 O7 6.5795 -1.3958 -4.8187 O.3 1 <0> -1.0979 25 P2 7.0358 -1.7159 -6.3291 P.3 1 <0> 2.3537 26 O8 7.9335 -0.5712 -6.8495 O.2 1 <0> -1.1051 27 O9 7.8255 -3.0435 -6.3582 O.3 1 <0> -1.1156 28 O10 5.7336 -1.8455 -7.2671 O.3 1 <0> -1.0985 29 P3 5.4980 -1.8458 -8.8597 P.3 1 <0> 2.2761 30 O11 6.5490 -2.7545 -9.5356 O.2 1 <0> -1.1172 31 O12 4.0215 -2.4000 -9.1837 O.3 1 <0> -0.9090 32 O13 5.6379 -0.4057 -9.4013 O.3 1 <0> -1.1165 33 O14 6.7184 2.1352 0.8476 O.3 1 <0> -0.5299 34 O15 3.5306 1.1408 2.2131 O.3 1 <0> -0.5450 35 H6 0.9978 -1.4649 -1.0996 H 1 <0> 0.1733 36 H7 3.1157 -0.2534 -1.1107 H 1 <0> 0.1867 37 H8 7.0319 1.2892 -1.4624 H 1 <0> 0.0767 38 H9 7.2522 -0.2752 -0.6424 H 1 <0> 0.0701 39 H10 6.9134 2.6183 1.6622 H 1 <0> 0.3756 40 H11 3.9349 0.9940 3.0791 H 1 <0> 0.3832 41 H12 3.8101 -2.4281 -10.1269 H 1 <0> 0.3999 @BOND 1 1 8 1 2 1 2 2 3 1 35 1 4 2 3 1 5 2 36 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 34 1 19 14 15 1 20 14 16 1 21 14 33 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 37 1 27 19 38 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 28 29 1 37 29 30 2 38 29 31 1 39 29 32 1 40 31 41 1 41 33 39 1 42 34 40 1 @MOLECULE ZINC45022510 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3604 0.0095 C.cat 1 <0> 0.2446 2 N1 1.2008 1.8124 0.0003 N.pl3 1 <0> -0.4124 3 C2 2.0687 0.7622 -0.0136 C.2 1 <0> -0.1017 4 C3 1.3057 -0.4009 -0.0126 C.2 1 <0> 0.3821 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5548 6 N3 1.7746 -1.6961 -0.0244 N.pl3 1 <0> -0.8045 7 C4 3.4825 0.8401 -0.0271 C.2 1 <0> 0.5450 8 O1 4.0359 1.9334 -0.0265 O.co2 1 <0> -0.6657 9 O2 4.1526 -0.1857 -0.0394 O.co2 1 <0> -0.6587 10 H1 -0.9072 1.9709 0.0254 H 1 <0> 0.2558 11 H2 2.7295 -1.8662 -0.0348 H 1 <0> 0.4472 12 H3 1.1498 -2.4381 -0.0224 H 1 <0> 0.4075 13 H4 -0.7734 -0.5868 0.0068 H 1 <0> 0.4509 14 H5 1.4523 2.7492 0.0027 H 1 <0> 0.4645 @BOND 1 1 5 1 2 1 2 2 3 1 10 1 4 2 3 1 5 2 14 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 6 1 10 5 13 1 11 6 11 1 12 6 12 1 13 7 8 2 14 7 9 1 @MOLECULE ZINC25725231 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3095 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1969 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5289 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7049 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5478 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6592 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4260 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5540 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5273 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3022 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1108 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> -0.1885 13 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0773 14 H3 5.4103 3.3551 2.4266 H 1 <0> 0.0914 15 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0880 16 H4 5.2100 4.4516 -0.2711 H 1 <0> 0.1022 17 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3486 18 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1365 19 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7617 20 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2877 21 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.0983 22 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1106 23 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0975 24 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.3536 25 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.1048 26 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.1156 27 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -1.0984 28 P3 -0.5245 10.9186 -1.7042 P.3 1 <0> 2.2760 29 O11 -0.3646 12.3883 -1.2556 O.2 1 <0> -1.1172 30 O12 -0.6331 10.8562 -3.3094 O.3 1 <0> -0.9092 31 O13 -1.8062 10.3254 -1.0779 O.3 1 <0> -1.1162 32 O14 6.6192 2.7997 0.8304 O.3 1 <0> -0.5526 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1772 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1968 35 H7 3.7751 1.6965 2.1205 H 1 <0> 0.0927 36 H8 5.0279 0.9021 1.1103 H 1 <0> 0.1044 37 H9 3.5619 5.0287 2.2345 H 1 <0> 0.0631 38 H10 5.1840 5.6939 1.9269 H 1 <0> 0.0715 39 H11 7.1029 2.0881 1.2717 H 1 <0> 0.3787 40 H12 -1.3822 11.3484 -3.6723 H 1 <0> 0.3998 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 30 40 1 41 32 39 1 @MOLECULE ZINC00403086 18 19 0 0 0 SMALL USER_CHARGES 3-methyl-9H-purin-6-imine @ATOM 1 C1 0.1966 -4.2036 -0.0220 C.3 1 <0> 0.0541 2 N1 0.0819 -2.7432 -0.0126 N.pl3 1 <0> -0.4428 3 C2 1.2028 -1.9837 -0.0185 C.2 1 <0> 0.4152 4 N2 1.1741 -0.6824 -0.0185 N.2 1 <0> -0.5855 5 C3 0.0021 -0.0041 0.0020 C.cat 1 <0> 0.5422 6 N3 -0.0158 1.3129 0.0093 N.pl3 1 <0> -0.7782 7 C4 -1.2506 -0.7753 0.0098 C.2 1 <0> -0.1284 8 C5 -1.1611 -2.1602 0.0016 C.2 1 <0> 0.2033 9 N4 -2.4400 -2.6280 0.0109 N.2 1 <0> -0.5491 10 C6 -3.2713 -1.5475 0.0243 C.2 1 <0> 0.1860 11 N5 -2.5629 -0.4537 0.0236 N.2 1 <0> -0.5155 12 H1 1.2592 -4.4879 -0.0329 H 1 <0> 0.0966 13 H2 -0.2995 -4.6046 -0.9182 H 1 <0> 0.0905 14 H3 -0.2838 -4.6149 0.8780 H 1 <0> 0.0904 15 H4 2.1624 -2.4792 -0.0300 H 1 <0> 0.2197 16 H5 -0.9757 1.8498 0.0260 H 1 <0> 0.4620 17 H6 -4.3504 -1.5913 0.0337 H 1 <0> 0.1965 18 H7 0.9292 1.8759 -0.0013 H 1 <0> 0.4430 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 8 1 6 2 3 1 7 3 4 2 8 3 15 1 9 4 5 1 10 5 6 2 11 5 7 1 12 6 16 1 13 6 18 1 14 7 11 1 15 7 8 2 16 8 9 1 17 9 10 2 18 10 11 1 19 10 17 1 @MOLECULE ZINC05842977 20 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4588 0.0101 C.2 1 <0> 0.0858 2 C2 1.1711 2.1177 0.0023 C.2 1 <0> -0.3565 3 C3 2.3766 1.3886 -0.0131 C.2 1 <0> 0.5180 4 O1 3.4343 1.9925 -0.0201 O.2 1 <0> -0.5109 5 O2 2.3908 0.0467 -0.0199 O.3 1 <0> -0.2814 6 C4 1.2451 -0.6723 -0.0129 C.ar 1 <0> 0.2314 7 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.3368 8 C6 -1.1908 -0.7380 0.0089 C.ar 1 <0> 0.3759 9 C7 -1.1318 -2.1311 0.0004 C.ar 1 <0> -0.2750 10 C8 -2.1435 -3.1965 0.0037 C.2 1 <0> -0.1442 11 C9 -1.4678 -4.3521 -0.0092 C.2 1 <0> -0.0733 12 O3 -0.1434 -4.1161 -0.0201 O.3 1 <0> -0.1986 13 C10 0.1104 -2.7915 -0.0149 C.ar 1 <0> 0.1474 14 C11 1.2882 -2.0539 -0.0207 C.ar 1 <0> -0.2706 15 O4 -2.3885 -0.1016 0.0241 O.3 1 <0> -0.6623 16 H1 -0.9519 2.0006 0.0263 H 1 <0> 0.1393 17 H2 1.1915 3.1975 0.0075 H 1 <0> 0.1433 18 H3 -3.2163 -3.0724 0.0146 H 1 <0> 0.1465 19 H4 -1.9206 -5.3326 -0.0100 H 1 <0> 0.1958 20 H5 2.2410 -2.5622 -0.0321 H 1 <0> 0.1261 @BOND 1 1 7 1 2 1 2 2 3 1 16 1 4 2 3 1 5 2 17 1 6 3 4 2 7 3 5 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 15 1 14 9 13 ar 15 9 10 1 16 10 11 2 17 10 18 1 18 11 12 1 19 11 19 1 20 12 13 1 21 13 14 ar 22 14 20 1 @MOLECULE ZINC12494625 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0930 1.3680 -0.0355 C.3 1 <0> -0.1181 2 C2 0.1712 -0.1134 0.0459 C.2 1 <0> -0.1412 3 C3 0.3911 -0.6767 1.2079 C.2 1 <0> -0.1610 4 C4 0.2651 0.1321 2.4732 C.3 1 <0> -0.0908 5 C5 -0.7088 -0.5622 3.4274 C.3 1 <0> -0.0715 6 C6 -0.8349 0.2466 4.6927 C.2 1 <0> -0.1376 7 C7 -1.8114 1.1098 4.8238 C.2 1 <0> -0.1510 8 C8 -1.9933 1.8502 6.1237 C.3 1 <0> -0.0974 9 C9 -2.0250 3.3557 5.8531 C.3 1 <0> -0.0648 10 C10 -2.2069 4.0961 7.1530 C.2 1 <0> -0.1538 11 C11 -1.1623 4.5509 7.7995 C.2 1 <0> -0.1296 12 C12 -1.3442 5.2912 9.0994 C.3 1 <0> 0.1517 13 O1 -0.3953 4.8147 10.0558 O.3 1 <0> -0.7690 14 P1 -0.3029 5.3851 11.5586 P.3 1 <0> 2.2964 15 O2 -0.1236 6.9191 11.5171 O.2 1 <0> -1.1093 16 O3 -1.6010 5.0388 12.3215 O.3 1 <0> -1.1070 17 O4 0.9552 4.7177 12.3095 O.3 1 <0> -1.0895 18 P2 1.7637 5.0619 13.6585 P.3 1 <0> 2.2771 19 O5 0.7629 5.3758 14.7929 O.2 1 <0> -1.1133 20 O6 2.6709 3.7994 14.0774 O.3 1 <0> -0.9094 21 O7 2.6699 6.2896 13.4169 O.3 1 <0> -1.1136 22 C13 -3.5906 4.3132 7.7092 C.3 1 <0> -0.1208 23 C14 0.1625 0.0622 5.8073 C.3 1 <0> -0.1235 24 C15 0.1823 -0.9468 -1.2097 C.3 1 <0> -0.1151 25 H1 0.7227 1.9094 0.4438 H 1 <0> 0.0661 26 H2 -0.1631 1.6678 -1.0811 H 1 <0> 0.0570 27 H3 -1.0296 1.5985 0.4721 H 1 <0> 0.0670 28 H4 0.6628 -1.7207 1.2592 H 1 <0> 0.1061 29 H5 1.2420 0.2167 2.9492 H 1 <0> 0.0710 30 H6 -0.1093 1.1271 2.2327 H 1 <0> 0.0723 31 H7 -1.6857 -0.6468 2.9514 H 1 <0> 0.0640 32 H8 -0.3345 -1.5573 3.6680 H 1 <0> 0.0660 33 H9 -2.4862 1.2910 4.0002 H 1 <0> 0.1043 34 H10 -2.9311 1.5446 6.5877 H 1 <0> 0.0721 35 H11 -1.1646 1.6186 6.7927 H 1 <0> 0.0784 36 H12 -1.0872 3.6613 5.3891 H 1 <0> 0.0641 37 H13 -2.8538 3.5873 5.1840 H 1 <0> 0.0627 38 H14 -0.1707 4.3952 7.4009 H 1 <0> 0.1113 39 H15 -1.1899 6.3576 8.9349 H 1 <0> 0.0615 40 H16 -2.3537 5.1238 9.4747 H 1 <0> 0.0605 41 H17 -3.8565 3.4786 8.3579 H 1 <0> 0.0669 42 H18 -3.6103 5.2399 8.2828 H 1 <0> 0.0706 43 H19 -4.3057 4.3782 6.8892 H 1 <0> 0.0554 44 H20 0.9474 0.8136 5.7205 H 1 <0> 0.0676 45 H21 -0.3413 0.1724 6.7676 H 1 <0> 0.0724 46 H22 0.6028 -0.9326 5.7401 H 1 <0> 0.0561 47 H23 1.1922 -0.9740 -1.6188 H 1 <0> 0.0628 48 H24 -0.1424 -1.9607 -0.9756 H 1 <0> 0.0598 49 H25 -0.4950 -0.5086 -1.9427 H 1 <0> 0.0610 50 H26 3.1870 3.9362 14.8836 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 24 1 7 3 4 1 8 3 28 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 2 16 6 23 1 17 7 8 1 18 7 33 1 19 8 9 1 20 8 34 1 21 8 35 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 2 26 10 22 1 27 11 12 1 28 11 38 1 29 12 13 1 30 12 39 1 31 12 40 1 32 13 14 1 33 14 15 2 34 14 16 1 35 14 17 1 36 17 18 1 37 18 19 2 38 18 20 1 39 18 21 1 40 20 50 1 41 22 41 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 47 1 48 24 48 1 49 24 49 1 @MOLECULE ZINC13508043 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0968 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1785 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.1819 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.0790 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1443 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1371 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7303 8 P1 -1.9164 -1.4419 1.1820 P.3 1 <0> 2.1710 9 O2 -0.9967 -2.7003 1.3404 O.2 1 <0> -1.1883 10 O3 -1.9458 -0.6436 2.5298 O.3 1 <0> -1.2245 11 O4 -3.3689 -1.8995 0.8143 O.3 1 <0> -1.1970 12 O5 0.7376 -1.9263 -1.2646 O.3 1 <0> -0.7470 13 P2 0.0633 -2.8060 -2.4324 P.3 1 <0> 2.1704 14 O6 -1.4415 -2.3994 -2.5898 O.2 1 <0> -1.1899 15 O7 0.8175 -2.5493 -3.7813 O.3 1 <0> -1.2114 16 O8 0.1577 -4.3254 -2.0623 O.3 1 <0> -1.2046 17 O9 2.8225 -0.4288 -2.4434 O.3 1 <0> -0.5273 18 O10 1.4417 2.0353 -2.4169 O.3 1 <0> -0.7000 19 P3 2.1303 2.9796 -3.5243 P.3 1 <0> 2.1740 20 O11 2.7207 4.2538 -2.8298 O.2 1 <0> -1.2068 21 O12 3.2819 2.1931 -4.2382 O.3 1 <0> -1.2091 22 O13 1.0584 3.4109 -4.5823 O.3 1 <0> -1.2053 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.7163 24 P4 2.0716 4.3639 1.1751 P.3 1 <0> 2.2208 25 O15 1.5006 3.9284 2.5431 O.2 1 <0> -1.1293 26 O16 3.6016 4.1489 1.1637 O.3 1 <0> -1.1237 27 O17 1.7468 5.9215 0.9293 O.3 1 <0> -0.8829 28 O18 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.5090 29 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0392 30 H2 1.9439 1.6943 0.8826 H 1 <0> 0.0495 31 H3 3.1554 1.9392 -1.2670 H 1 <0> 0.0361 32 H4 2.6808 -0.3290 -0.3846 H 1 <0> 0.0275 33 H5 0.1910 -0.1364 -2.1398 H 1 <0> 0.0736 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0279 35 H7 2.8731 -1.3918 -2.5151 H 1 <0> 0.3599 36 H8 2.1229 6.5118 1.5965 H 1 <0> 0.3830 37 H9 -1.6280 1.7017 -1.2062 H 1 <0> 0.3524 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 23 1 7 2 30 1 8 3 4 1 9 3 18 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 17 35 1 28 18 19 1 29 19 20 2 30 19 21 1 31 19 22 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 36 1 37 28 37 1 @MOLECULE ZINC03860468 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0815 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0730 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0821 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0869 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0773 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.1202 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0785 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0402 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0640 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2762 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0673 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3907 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5408 14 N1 -0.6292 -3.9743 1.2658 N.3 1 <0> -0.8360 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5475 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5436 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5618 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0668 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0609 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.3936 21 H9 -0.1823 -4.2918 2.1128 H 1 <0> 0.3609 22 H10 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3809 23 H11 -2.0418 0.8545 -1.4541 H 1 <0> 0.3805 24 H12 1.3852 2.9853 0.0049 H 1 <0> 0.3858 25 H13 -1.5386 -4.3973 1.1563 H 1 <0> 0.3439 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 25 1 23 15 22 1 24 16 23 1 25 17 24 1 @MOLECULE ZINC12502220 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3817 0.0096 C.ar 1 <0> -0.2070 2 C2 1.1855 2.0918 0.0020 C.ar 1 <0> 0.2840 3 C3 2.3956 1.4211 -0.0135 C.ar 1 <0> -0.2997 4 C4 2.4290 0.0287 -0.0219 C.ar 1 <0> 0.1877 5 C5 1.2330 -0.6909 -0.0144 C.ar 1 <0> -0.2723 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0710 7 C7 -1.2534 -0.7864 0.0119 C.2 1 <0> 0.3938 8 O1 -2.3173 -0.2471 -0.2168 O.2 1 <0> -0.4558 9 C8 -1.1939 -2.2392 0.3048 C.2 1 <0> 0.2348 10 C9 -0.0099 -2.8881 0.2867 C.2 1 <0> -0.4699 11 C10 1.2310 -2.1656 -0.0230 C.2 1 <0> 0.4416 12 O2 2.2490 -2.7789 -0.2845 O.2 1 <0> -0.5377 13 O3 -2.3304 -2.9168 0.5917 O.3 1 <0> -0.6929 14 O4 3.6170 -0.6243 -0.0378 O.3 1 <0> -0.4904 15 O5 1.1670 3.4489 0.0093 O.3 1 <0> -0.7321 16 H1 -0.9582 1.9106 0.0260 H 1 <0> 0.1098 17 H2 3.3194 1.9804 -0.0194 H 1 <0> 0.1025 18 H3 0.0251 -3.9459 0.5019 H 1 <0> 0.1016 19 H4 3.9706 -0.8188 0.8410 H 1 <0> 0.3729 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 11 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 10 18 1 19 11 12 2 20 14 19 1 @MOLECULE ZINC31308651 41 43 0 0 0 SMALL USER_CHARGES [(2S,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate @ATOM 1 C1 6.2372 -0.1636 -4.1411 C.2 1 <0> 0.2199 2 N1 7.4144 -0.6089 -4.4757 N.2 1 <0> -0.4311 3 C2 7.9173 0.1656 -5.4649 C.2 1 <0> -0.1510 4 C3 6.9716 1.1437 -5.7480 C.2 1 <0> 0.3006 5 N2 5.9270 0.9237 -4.9039 N.pl3 1 <0> -0.4565 6 C4 4.6916 1.7079 -4.8320 C.3 1 <0> 0.3101 7 H1 4.9633 2.7663 -4.9584 H 1 <0> 0.1326 8 C5 3.6813 1.1908 -5.8785 C.3 1 <0> 0.1015 9 H2 3.9189 0.2145 -6.3262 H 1 <0> 0.0913 10 C6 2.3354 1.2779 -5.1084 C.3 1 <0> 0.0664 11 H3 1.4998 0.6828 -5.5053 H 1 <0> 0.0915 12 C7 2.7988 0.9448 -3.6679 C.3 1 <0> 0.0395 13 H4 2.8969 -0.1317 -3.4642 H 1 <0> 0.0992 14 O1 4.0931 1.5544 -3.5398 O.3 1 <0> -0.3312 15 C8 1.8277 1.5406 -2.6466 C.3 1 <0> 0.1310 16 O2 2.2434 1.1806 -1.3277 O.3 1 <0> -0.7596 17 P1 1.4507 1.6376 -0.0030 P.3 1 <0> 2.2872 18 O3 1.3138 3.1113 0.0062 O.2 1 <0> -1.0872 19 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -1.1293 20 O5 2.2685 1.1664 1.3013 O.3 1 <0> -1.0784 21 P2 2.2012 1.5514 2.8631 P.3 1 <0> 2.2900 22 O6 1.9781 3.0078 3.0031 O.2 1 <0> -1.1009 23 O7 0.9894 0.7534 3.5608 O.3 1 <0> -0.9426 24 O8 3.5884 1.1501 3.5751 O.3 1 <0> -1.1330 25 O9 1.7849 2.5946 -5.1809 O.3 1 <0> -0.5837 26 O10 3.6640 2.0367 -7.0301 O.3 1 <0> -0.5687 27 N3 7.2412 2.0608 -6.7311 N.2 1 <0> -0.5707 28 H5 10.2594 1.0912 -7.7763 H 1 <0> 0.4381 29 C9 8.4090 2.0076 -7.4234 C.2 1 <0> 0.6378 30 N4 9.3284 1.0957 -7.1905 N.am 1 <0> -0.6507 31 C10 9.1587 0.1584 -6.2449 C.2 1 <0> 0.5952 32 O11 10.0200 -0.6821 -6.0384 O.2 1 <0> -0.5175 33 N5 8.6381 2.9387 -8.4008 N.pl3 1 <0> -0.8491 34 H6 5.6040 -0.5898 -3.3771 H 1 <0> 0.2221 35 H7 1.8212 2.6364 -2.7427 H 1 <0> 0.0696 36 H8 0.8160 1.1503 -2.8315 H 1 <0> 0.0669 37 H9 0.8298 2.8196 -4.6837 H 1 <0> 0.4222 38 H10 2.9946 1.8060 -7.8720 H 1 <0> 0.4092 39 H11 9.5766 2.9148 -8.9740 H 1 <0> 0.4320 40 H12 7.8836 3.7106 -8.6128 H 1 <0> 0.4532 41 H13 0.7867 0.8894 4.6334 H 1 <0> 0.4342 @BOND 1 1 34 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 31 1 7 4 5 1 8 4 27 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 26 1 16 10 11 1 17 10 12 1 18 10 25 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 35 1 24 15 36 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 20 21 1 30 21 22 2 31 21 23 1 32 21 24 1 33 23 41 1 34 25 37 1 35 26 38 1 36 27 29 2 37 28 30 1 38 29 30 1 39 29 33 1 40 30 31 am 41 31 32 2 42 33 40 1 43 33 39 1 @MOLECULE ZINC06827693 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0145 1.2179 0.0087 C.2 1 <0> 0.6012 2 O1 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7183 3 O2 1.1391 1.9051 0.0014 O.3 1 <0> -0.5829 4 O3 -1.0811 1.8145 0.0170 O.co2 1 <0> -0.6738 5 H1 1.9291 1.3474 -0.0091 H 1 <0> 0.3737 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE ZINC12495683 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2012 1.4874 0.0184 C.3 1 <0> -0.1202 2 C2 -0.0874 -0.0152 0.0085 C.2 1 <0> -0.1432 3 C3 0.1206 -0.6637 1.1276 C.2 1 <0> -0.1582 4 C4 0.1232 0.0784 2.4392 C.3 1 <0> -0.0941 5 C5 -0.8791 -0.5719 3.3950 C.3 1 <0> -0.0646 6 C6 -0.8765 0.1702 4.7066 C.2 1 <0> -0.1538 7 C7 -1.7564 1.1157 4.9260 C.2 1 <0> -0.1295 8 C8 -1.7538 1.8578 6.2376 C.3 1 <0> 0.1517 9 O1 -1.8925 3.2588 5.9925 O.3 1 <0> -0.7690 10 P1 -1.9288 4.3557 7.1705 P.3 1 <0> 2.2965 11 O2 -3.0429 3.9930 8.1777 O.2 1 <0> -1.1093 12 O3 -0.5652 4.3771 7.8964 O.3 1 <0> -1.1070 13 O4 -2.2253 5.8081 6.5423 O.3 1 <0> -1.0895 14 P2 -2.6796 7.2230 7.1618 P.3 1 <0> 2.2770 15 O5 -1.8538 7.5171 8.4341 O.2 1 <0> -1.1132 16 O6 -2.4300 8.3880 6.0789 O.3 1 <0> -0.9094 17 O7 -4.1807 7.1689 7.5232 O.3 1 <0> -1.1135 18 C9 0.1381 -0.1753 5.7659 C.3 1 <0> -0.1208 19 C10 -0.2128 -0.7719 -1.2887 C.3 1 <0> -0.1128 20 H1 0.6843 1.9158 0.4880 H 1 <0> 0.0667 21 H2 -0.2820 1.8524 -1.0055 H 1 <0> 0.0557 22 H3 -1.0882 1.7809 0.5798 H 1 <0> 0.0704 23 H4 0.2903 -1.7302 1.1102 H 1 <0> 0.1046 24 H5 1.1206 0.0392 2.8769 H 1 <0> 0.0707 25 H6 -0.1585 1.1176 2.2692 H 1 <0> 0.0755 26 H7 -1.8766 -0.5327 2.9573 H 1 <0> 0.0644 27 H8 -0.5975 -1.6110 3.5650 H 1 <0> 0.0632 28 H9 -2.4836 1.3633 4.1668 H 1 <0> 0.1114 29 H10 -2.5852 1.5124 6.8521 H 1 <0> 0.0617 30 H11 -0.8148 1.6713 6.7587 H 1 <0> 0.0606 31 H12 1.0303 0.4354 5.6274 H 1 <0> 0.0669 32 H13 -0.2852 0.0183 6.7515 H 1 <0> 0.0707 33 H14 0.4032 -1.2295 5.6850 H 1 <0> 0.0555 34 H15 0.7716 -0.8765 -1.7449 H 1 <0> 0.0607 35 H16 -0.6299 -1.7600 -1.0941 H 1 <0> 0.0587 36 H17 -0.8707 -0.2265 -1.9653 H 1 <0> 0.0605 37 H18 -2.6818 9.2700 6.3849 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 19 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 2 16 6 18 1 17 7 8 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 10 11 2 24 10 12 1 25 10 13 1 26 13 14 1 27 14 15 2 28 14 16 1 29 14 17 1 30 16 37 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE ZINC03870265 16 16 0 0 0 SMALL USER_CHARGES (E)-3-(3H-imidazol-4-yl)prop-2-enoic acid @ATOM 1 C1 -3.6922 1.5363 0.0274 C.2 1 <0> -0.0151 2 C2 -2.4141 1.0129 0.0190 C.2 1 <0> 0.1372 3 N1 -2.5628 -0.3610 0.0067 N.pl3 1 <0> -0.5209 4 H1 -1.8271 -1.0381 -0.0075 H 1 <0> 0.4714 5 C3 -3.8848 -0.6162 0.0174 C.cat 1 <0> 0.2747 6 C4 -1.1966 1.7381 0.0172 C.2 1 <0> -0.1516 7 C5 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0598 8 C6 1.2015 1.7990 0.0002 C.2 1 <0> 0.4521 9 O1 1.1850 3.0159 0.0069 O.co2 1 <0> -0.6129 10 H2 -3.9525 2.5844 0.0342 H 1 <0> 0.2244 11 H3 -4.3303 -1.6000 0.0148 H 1 <0> 0.2577 12 H4 -1.2112 2.8180 0.0231 H 1 <0> 0.1698 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1060 14 O2 2.3796 1.1400 -0.0145 O.co2 1 <0> -0.7363 15 N2 -4.5482 0.5129 0.0261 N.pl3 1 <0> -0.4742 16 H6 -5.5715 0.5976 0.0312 H 1 <0> 0.4775 @BOND 1 1 2 2 2 1 10 1 3 1 15 1 4 2 3 1 5 2 6 1 6 3 4 1 7 3 5 1 8 5 11 1 9 5 15 2 10 6 7 2 11 6 12 1 12 7 8 1 13 7 13 1 14 8 9 2 15 8 14 1 16 15 16 1 @MOLECULE ZINC56870823 70 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1763 2.7895 0.3077 C.3 1 <0> 0.0820 2 C2 0.0349 1.3460 -0.1794 C.3 1 <0> 0.0716 3 H1 0.6207 1.2102 -1.0885 H 1 <0> 0.0781 4 C3 -1.4379 1.0478 -0.4717 C.3 1 <0> 0.0439 5 H2 -2.0302 1.2227 0.4265 H 1 <0> 0.0811 6 C4 -1.5790 -0.4159 -0.9008 C.3 1 <0> 0.1251 7 H3 -1.0270 -0.5793 -1.8264 H 1 <0> 0.0757 8 C5 -1.0109 -1.3164 0.2004 C.3 1 <0> 0.0820 9 H4 -1.5946 -1.1892 1.1122 H 1 <0> 0.0667 10 C6 0.4454 -0.9268 0.4668 C.3 1 <0> 0.2602 11 H5 1.0366 -1.0926 -0.4339 H 1 <0> 0.0673 12 O1 0.5091 0.4536 0.8310 O.3 1 <0> -0.3735 13 O2 0.9652 -1.7253 1.5317 O.3 1 <0> -0.3344 14 C7 2.3784 -1.6091 1.7090 C.3 1 <0> 0.0719 15 H6 2.7309 -0.6932 1.2348 H 1 <0> 0.0946 16 C8 3.0747 -2.8152 1.0731 C.3 1 <0> 0.0903 17 H7 2.6913 -3.7330 1.5189 H 1 <0> 0.0833 18 O3 4.4825 -2.7261 1.3019 O.3 1 <0> -0.3760 19 C9 4.8508 -2.7343 2.6826 C.3 1 <0> 0.2590 20 H8 4.4907 -3.6511 3.1494 H 1 <0> 0.0733 21 C10 4.2260 -1.5250 3.3832 C.3 1 <0> 0.0413 22 H9 4.6166 -0.6073 2.9435 H 1 <0> 0.0698 23 C11 2.7051 -1.5694 3.2050 C.3 1 <0> 0.1165 24 H10 2.3082 -2.4619 3.6887 H 1 <0> 0.0779 25 O4 2.1196 -0.4053 3.7914 O.3 1 <0> -0.5357 26 N1 4.5552 -1.5626 4.8143 N.3 1 <0> -0.8371 27 O5 6.2738 -2.6686 2.7966 O.3 1 <0> -0.3325 28 C12 6.9457 -3.8594 2.3812 C.3 1 <0> 0.0734 29 H11 6.2835 -4.4490 1.7472 H 1 <0> 0.1077 30 C13 7.3403 -4.6800 3.6119 C.3 1 <0> 0.0811 31 H12 7.9687 -4.0753 4.2658 H 1 <0> 0.0940 32 O6 8.0626 -5.8411 3.1970 O.3 1 <0> -0.3600 33 C14 9.2776 -5.5548 2.5014 C.3 1 <0> 0.2595 34 H13 9.9314 -4.9615 3.1408 H 1 <0> 0.0841 35 C15 8.9609 -4.7693 1.2261 C.3 1 <0> -0.0349 36 H14 8.3403 -5.3778 0.5682 H 1 <0> 0.1699 37 C16 8.2081 -3.4879 1.5971 C.3 1 <0> 0.0908 38 H15 8.8474 -2.8559 2.2136 H 1 <0> 0.0987 39 O7 7.8426 -2.7853 0.4077 O.3 1 <0> -0.5137 40 N2 10.2124 -4.4235 0.5390 N.4 1 <0> -0.6250 41 O8 9.9299 -6.7789 2.1578 O.3 1 <0> -0.5474 42 C17 6.0795 -5.1059 4.3668 C.3 1 <0> 0.0771 43 O9 6.4501 -5.7669 5.5783 O.3 1 <0> -0.5625 44 C18 2.8019 -2.8265 -0.4324 C.3 1 <0> 0.0804 45 O10 3.3479 -4.0158 -1.0065 O.3 1 <0> -0.5644 46 N3 -1.0741 -2.7191 -0.2312 N.3 1 <0> -0.8351 47 O11 -2.9594 -0.7227 -1.1069 O.3 1 <0> -0.5539 48 O12 -1.8988 1.9010 -1.5213 O.3 1 <0> -0.5544 49 O13 1.5607 3.1042 0.4697 O.3 1 <0> -0.5624 50 H16 -0.2666 3.4650 -0.4242 H 1 <0> 0.0654 51 H17 -0.3362 2.9025 1.2631 H 1 <0> 0.0615 52 H18 2.2869 -0.3160 4.7397 H 1 <0> 0.3795 53 H19 5.5538 -1.5379 4.9564 H 1 <0> 0.3560 54 H20 4.1007 -0.8102 5.3098 H 1 <0> 0.3516 55 H21 8.5947 -2.5187 -0.1385 H 1 <0> 0.3745 56 H22 10.7087 -5.2685 0.2986 H 1 <0> 0.4514 57 H23 10.0028 -3.9059 -0.3014 H 1 <0> 0.4371 58 H24 10.1599 -7.3292 2.9190 H 1 <0> 0.4214 59 H25 5.4817 -4.2252 4.6017 H 1 <0> 0.0852 60 H26 5.4963 -5.7858 3.7457 H 1 <0> 0.0597 61 H27 5.6990 -6.0651 6.1093 H 1 <0> 0.3942 62 H28 1.7263 -2.7994 -0.6070 H 1 <0> 0.0820 63 H29 3.2667 -1.9545 -0.8924 H 1 <0> 0.0545 64 H30 3.2118 -4.0901 -1.9609 H 1 <0> 0.3864 65 H31 -0.7046 -3.3330 0.4792 H 1 <0> 0.3517 66 H32 -3.3845 -0.1840 -1.7882 H 1 <0> 0.3944 67 H33 -1.8340 2.8442 -1.3185 H 1 <0> 0.3869 68 H34 1.7258 4.0060 0.7772 H 1 <0> 0.3856 69 H35 10.7854 -3.8586 1.1478 H 1 <0> 0.4346 70 H36 -2.0170 -2.9791 -0.4791 H 1 <0> 0.3606 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 48 1 11 6 7 1 12 6 8 1 13 6 47 1 14 8 9 1 15 8 10 1 16 8 46 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 44 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 52 1 37 26 53 1 38 26 54 1 39 27 28 1 40 28 29 1 41 28 37 1 42 28 30 1 43 30 31 1 44 30 32 1 45 30 42 1 46 32 33 1 47 33 34 1 48 33 35 1 49 33 41 1 50 35 36 1 51 35 37 1 52 35 40 1 53 37 38 1 54 37 39 1 55 39 55 1 56 40 56 1 57 40 57 1 58 40 69 1 59 41 58 1 60 42 43 1 61 42 59 1 62 42 60 1 63 43 61 1 64 44 45 1 65 44 62 1 66 44 63 1 67 45 64 1 68 46 65 1 69 46 70 1 70 47 66 1 71 48 67 1 72 49 68 1 @MOLECULE ZINC56870823 72 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2007 2.7796 0.2557 C.3 1 <0> 0.0791 2 C2 0.0525 1.3334 -0.2212 C.3 1 <0> 0.0607 3 H1 0.6381 1.1882 -1.1290 H 1 <0> 0.0931 4 C3 -1.4216 1.0402 -0.5121 C.3 1 <0> 0.0511 5 H2 -2.0135 1.2244 0.3845 H 1 <0> 0.0967 6 C4 -1.5696 -0.4258 -0.9310 C.3 1 <0> 0.0974 7 H3 -1.0179 -0.5984 -1.8551 H 1 <0> 0.0968 8 C5 -1.0064 -1.3212 0.1769 C.3 1 <0> 0.0139 9 H4 -1.5899 -1.1847 1.0874 H 1 <0> 0.1753 10 C6 0.4517 -0.9368 0.4413 C.3 1 <0> 0.2378 11 H5 1.0425 -1.1118 -0.4579 H 1 <0> 0.0871 12 O1 0.5219 0.4458 0.7957 O.3 1 <0> -0.3475 13 O2 0.9671 -1.7303 1.5121 O.3 1 <0> -0.3421 14 C7 2.3795 -1.6131 1.6947 C.3 1 <0> 0.0746 15 H6 2.7341 -0.6999 1.2168 H 1 <0> 0.1208 16 C8 3.0784 -2.8228 1.0686 C.3 1 <0> 0.0742 17 H7 2.6931 -3.7380 1.5180 H 1 <0> 0.0993 18 O3 4.4852 -2.7325 1.3029 O.3 1 <0> -0.3388 19 C9 4.8477 -2.7328 2.6852 C.3 1 <0> 0.2363 20 H8 4.4855 -3.6469 3.1557 H 1 <0> 0.0914 21 C10 4.2199 -1.5195 3.3762 C.3 1 <0> -0.0343 22 H9 4.6125 -0.6044 2.9330 H 1 <0> 0.1797 23 C11 2.6999 -1.5649 3.1919 C.3 1 <0> 0.0915 24 H10 2.3008 -2.4546 3.6790 H 1 <0> 0.1040 25 O4 2.1120 -0.3974 3.7692 O.3 1 <0> -0.5125 26 N1 4.5430 -1.5490 4.8090 N.4 1 <0> -0.6302 27 O5 6.2701 -2.6666 2.8048 O.3 1 <0> -0.3411 28 C12 6.9443 -3.8567 2.3912 C.3 1 <0> 0.0763 29 H11 6.2845 -4.4467 1.7550 H 1 <0> 0.1178 30 C13 7.3356 -4.6774 3.6230 C.3 1 <0> 0.0740 31 H12 7.9614 -4.0724 4.2790 H 1 <0> 0.0997 32 O6 8.0601 -5.8379 3.2100 O.3 1 <0> -0.3532 33 C14 9.2771 -5.5504 2.5184 C.3 1 <0> 0.2580 34 H13 9.9284 -4.9569 3.1599 H 1 <0> 0.0899 35 C15 8.9638 -4.7648 1.2423 C.3 1 <0> -0.0344 36 H14 8.3457 -5.3735 0.5823 H 1 <0> 0.1715 37 C16 8.2088 -3.4840 1.6113 C.3 1 <0> 0.0903 38 H15 8.8457 -2.8518 2.2299 H 1 <0> 0.1041 39 O7 7.8465 -2.7814 0.4209 O.3 1 <0> -0.5220 40 N2 10.2172 -4.4179 0.5592 N.4 1 <0> -0.6257 41 O8 9.9314 -6.7740 2.1765 O.3 1 <0> -0.5400 42 C17 6.0727 -5.1044 4.3738 C.3 1 <0> 0.0866 43 O9 6.4400 -5.7658 5.5861 O.3 1 <0> -0.5509 44 C18 2.8120 -2.8427 -0.4379 C.3 1 <0> 0.0855 45 O10 3.3604 -4.0352 -1.0029 O.3 1 <0> -0.5566 46 N3 -1.0762 -2.7266 -0.2448 N.4 1 <0> -0.6254 47 O11 -2.9513 -0.7273 -1.1356 O.3 1 <0> -0.5554 48 O12 -1.8778 1.8882 -1.5680 O.3 1 <0> -0.5451 49 O13 1.5866 3.0887 0.4162 O.3 1 <0> -0.5676 50 H16 -0.2386 3.4520 -0.4812 H 1 <0> 0.0780 51 H17 -0.3117 2.9018 1.2100 H 1 <0> 0.0682 52 H18 2.2752 -0.3027 4.7176 H 1 <0> 0.3860 53 H19 5.5446 -1.5227 4.9285 H 1 <0> 0.4528 54 H20 4.1289 -0.7490 5.2636 H 1 <0> 0.4463 55 H21 8.6002 -2.5141 -0.1229 H 1 <0> 0.3869 56 H22 10.7149 -5.2624 0.3201 H 1 <0> 0.4576 57 H23 10.0098 -3.9002 -0.2817 H 1 <0> 0.4393 58 H24 10.1593 -7.3242 2.9382 H 1 <0> 0.4278 59 H25 5.4737 -4.2242 4.6072 H 1 <0> 0.0395 60 H26 5.4919 -5.7844 3.7506 H 1 <0> 0.0705 61 H27 5.6875 -6.0648 6.1146 H 1 <0> 0.3999 62 H28 1.7372 -2.8166 -0.6172 H 1 <0> 0.0481 63 H29 3.2788 -1.9733 -0.9009 H 1 <0> 0.0733 64 H30 3.2283 -4.1150 -1.9575 H 1 <0> 0.4011 65 H31 -0.5342 -2.8525 -1.0865 H 1 <0> 0.4311 66 H32 -0.7051 -3.3157 0.4855 H 1 <0> 0.4428 67 H33 -3.3735 -0.1914 -1.8209 H 1 <0> 0.4262 68 H34 -1.8085 2.8325 -1.3719 H 1 <0> 0.4053 69 H35 1.7558 3.9918 0.7173 H 1 <0> 0.3984 70 H36 10.7878 -3.8527 1.1700 H 1 <0> 0.4378 71 H37 -2.0373 -2.9770 -0.4230 H 1 <0> 0.4566 72 H38 4.1775 -2.3954 5.2189 H 1 <0> 0.4351 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 48 1 11 6 7 1 12 6 8 1 13 6 47 1 14 8 9 1 15 8 10 1 16 8 46 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 44 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 52 1 37 26 53 1 38 26 54 1 39 26 72 1 40 27 28 1 41 28 29 1 42 28 37 1 43 28 30 1 44 30 31 1 45 30 32 1 46 30 42 1 47 32 33 1 48 33 34 1 49 33 35 1 50 33 41 1 51 35 36 1 52 35 37 1 53 35 40 1 54 37 38 1 55 37 39 1 56 39 55 1 57 40 56 1 58 40 57 1 59 40 70 1 60 41 58 1 61 42 43 1 62 42 59 1 63 42 60 1 64 43 61 1 65 44 45 1 66 44 62 1 67 44 63 1 68 45 64 1 69 46 65 1 70 46 66 1 71 46 71 1 72 47 67 1 73 48 68 1 74 49 69 1 @MOLECULE ZINC56870823 71 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1895 2.7808 0.2596 C.3 1 <0> 0.0810 2 C2 0.0496 1.3350 -0.2210 C.3 1 <0> 0.0733 3 H1 0.6400 1.1941 -1.1264 H 1 <0> 0.0812 4 C3 -1.4219 1.0362 -0.5194 C.3 1 <0> 0.0431 5 H2 -2.0187 1.2160 0.3748 H 1 <0> 0.0818 6 C4 -1.5618 -0.4295 -0.9420 C.3 1 <0> 0.1240 7 H3 -1.0051 -0.5979 -1.8638 H 1 <0> 0.0771 8 C5 -1.0000 -1.3248 0.1667 C.3 1 <0> 0.0821 9 H4 -1.5883 -1.1927 1.0747 H 1 <0> 0.0681 10 C6 0.4552 -0.9349 0.4386 C.3 1 <0> 0.2602 11 H5 1.0509 -1.1056 -0.4581 H 1 <0> 0.0732 12 O1 0.5180 0.4472 0.7962 O.3 1 <0> -0.3787 13 O2 0.9690 -1.7284 1.5102 O.3 1 <0> -0.3291 14 C7 2.3812 -1.6116 1.6948 C.3 1 <0> 0.0731 15 H6 2.7364 -0.6980 1.2182 H 1 <0> 0.1093 16 C8 3.0807 -2.8207 1.0684 C.3 1 <0> 0.0795 17 H7 2.6947 -3.7364 1.5164 H 1 <0> 0.0957 18 O3 4.4872 -2.7308 1.3046 O.3 1 <0> -0.3448 19 C9 4.8479 -2.7325 2.6874 C.3 1 <0> 0.2371 20 H8 4.4851 -3.6470 3.1565 H 1 <0> 0.0877 21 C10 4.2194 -1.5199 3.3788 C.3 1 <0> -0.0337 22 H9 4.6126 -0.6043 2.9370 H 1 <0> 0.1772 23 C11 2.6996 -1.5649 3.1924 C.3 1 <0> 0.0911 24 H10 2.2997 -2.4550 3.6781 H 1 <0> 0.1008 25 O4 2.1110 -0.3979 3.7701 O.3 1 <0> -0.5088 26 N1 4.5406 -1.5507 4.8119 N.4 1 <0> -0.6300 27 O5 6.2702 -2.6665 2.8089 O.3 1 <0> -0.3450 28 C12 6.9447 -3.8567 2.3959 C.3 1 <0> 0.0746 29 H11 6.2857 -4.4464 1.7587 H 1 <0> 0.1191 30 C13 7.3343 -4.6777 3.6280 C.3 1 <0> 0.0764 31 H12 7.9594 -4.0730 4.2849 H 1 <0> 0.0976 32 O6 8.0592 -5.8382 3.2157 O.3 1 <0> -0.3540 33 C14 9.2771 -5.5507 2.5256 C.3 1 <0> 0.2591 34 H13 9.9277 -4.9574 3.1682 H 1 <0> 0.0880 35 C15 8.9656 -4.7648 1.2493 C.3 1 <0> -0.0357 36 H14 8.3483 -5.3733 0.5884 H 1 <0> 0.1725 37 C16 8.2103 -3.4840 1.6177 C.3 1 <0> 0.0913 38 H15 8.8465 -2.8520 2.2373 H 1 <0> 0.1019 39 O7 7.8497 -2.7810 0.4270 O.3 1 <0> -0.5173 40 N2 10.2199 -4.4179 0.5680 N.4 1 <0> -0.6253 41 O8 9.9317 -6.7743 2.1843 O.3 1 <0> -0.5413 42 C17 6.0704 -5.1047 4.3771 C.3 1 <0> 0.0845 43 O9 6.4361 -5.7662 5.5898 O.3 1 <0> -0.5539 44 C18 2.8163 -2.8391 -0.4384 C.3 1 <0> 0.0783 45 O10 3.3653 -4.0312 -1.0039 O.3 1 <0> -0.5652 46 N3 -1.0619 -2.7297 -0.2582 N.3 1 <0> -0.8354 47 O11 -2.9413 -0.7364 -1.1537 O.3 1 <0> -0.5529 48 O12 -1.8767 1.8844 -1.5757 O.3 1 <0> -0.5514 49 O13 1.5733 3.0953 0.4271 O.3 1 <0> -0.5667 50 H16 -0.2491 3.4528 -0.4780 H 1 <0> 0.0701 51 H17 -0.3279 2.8988 1.2117 H 1 <0> 0.0624 52 H18 2.2731 -0.3042 4.7188 H 1 <0> 0.3767 53 H19 5.5420 -1.5246 4.9327 H 1 <0> 0.4483 54 H20 4.1260 -0.7512 5.2668 H 1 <0> 0.4441 55 H21 8.6041 -2.5137 -0.1157 H 1 <0> 0.3838 56 H22 10.7178 -5.2624 0.3293 H 1 <0> 0.4558 57 H23 10.0137 -3.8999 -0.2731 H 1 <0> 0.4395 58 H24 10.1586 -7.3248 2.9462 H 1 <0> 0.4256 59 H25 5.4711 -4.2245 4.6098 H 1 <0> 0.0431 60 H26 5.4904 -5.7846 3.7530 H 1 <0> 0.0726 61 H27 5.6828 -6.0652 6.1173 H 1 <0> 0.3990 62 H28 1.7417 -2.8128 -0.6191 H 1 <0> 0.0899 63 H29 3.2838 -1.9694 -0.9000 H 1 <0> 0.0606 64 H30 3.2345 -4.1100 -1.9587 H 1 <0> 0.3964 65 H31 -0.6966 -3.3403 0.4571 H 1 <0> 0.3486 66 H32 -3.3625 -0.2009 -1.8399 H 1 <0> 0.3989 67 H33 -1.8123 2.8287 -1.3773 H 1 <0> 0.3893 68 H34 1.7374 3.9986 0.7309 H 1 <0> 0.3884 69 H35 10.7898 -3.8530 1.1796 H 1 <0> 0.4362 70 H36 -2.0037 -2.9902 -0.5096 H 1 <0> 0.3661 71 H37 4.1745 -2.3975 5.2205 H 1 <0> 0.4335 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 48 1 11 6 7 1 12 6 8 1 13 6 47 1 14 8 9 1 15 8 10 1 16 8 46 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 44 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 52 1 37 26 53 1 38 26 54 1 39 26 71 1 40 27 28 1 41 28 29 1 42 28 37 1 43 28 30 1 44 30 31 1 45 30 32 1 46 30 42 1 47 32 33 1 48 33 34 1 49 33 35 1 50 33 41 1 51 35 36 1 52 35 37 1 53 35 40 1 54 37 38 1 55 37 39 1 56 39 55 1 57 40 56 1 58 40 57 1 59 40 69 1 60 41 58 1 61 42 43 1 62 42 59 1 63 42 60 1 64 43 61 1 65 44 45 1 66 44 62 1 67 44 63 1 68 45 64 1 69 46 65 1 70 46 70 1 71 47 66 1 72 48 67 1 73 49 68 1 @MOLECULE ZINC12495043 63 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0966 1.2349 -0.1038 C.3 1 <0> -0.1183 2 C2 0.4266 -0.2338 -0.0315 C.2 1 <0> -0.1381 3 C3 0.6809 -0.7917 1.1261 C.2 1 <0> -0.1643 4 C4 0.5298 0.0052 2.3962 C.3 1 <0> -0.0886 5 C5 -0.4047 -0.7354 3.3549 C.3 1 <0> -0.0740 6 C6 -0.5559 0.0615 4.6249 C.2 1 <0> -0.1345 7 C7 -1.5684 0.8803 4.7678 C.2 1 <0> -0.1543 8 C8 -1.7719 1.6065 6.0725 C.3 1 <0> -0.0934 9 C9 -1.8720 3.1103 5.8091 C.3 1 <0> -0.0711 10 C10 -2.0756 3.8364 7.1138 C.2 1 <0> -0.1380 11 C11 -1.0466 4.3340 7.7539 C.2 1 <0> -0.1516 12 C12 -1.2326 4.9483 9.1174 C.3 1 <0> -0.0955 13 C13 -0.2761 4.2849 10.1104 C.3 1 <0> -0.0637 14 C14 -0.4621 4.8991 11.4739 C.2 1 <0> -0.1537 15 C15 -1.2604 4.3323 12.3443 C.2 1 <0> -0.1292 16 C16 -1.4463 4.9465 13.7078 C.3 1 <0> 0.1517 17 O1 -2.8362 4.9568 14.0401 O.3 1 <0> -0.7690 18 P1 -3.4014 5.5434 15.4287 P.3 1 <0> 2.2964 19 O2 -2.6922 4.8442 16.6099 O.2 1 <0> -1.1094 20 O3 -3.1323 7.0634 15.4933 O.3 1 <0> -1.1070 21 O4 -4.9863 5.2747 15.5193 O.3 1 <0> -1.0896 22 P2 -6.0622 5.3227 16.7161 P.3 1 <0> 2.2769 23 O5 -5.8416 6.6006 17.5560 O.2 1 <0> -1.1132 24 O6 -7.5497 5.3354 16.1003 O.3 1 <0> -0.9094 25 O7 -5.8878 4.0787 17.6156 O.3 1 <0> -1.1135 26 C17 0.2703 6.1654 11.8362 C.3 1 <0> -0.1208 27 C18 -3.4628 3.9902 7.6821 C.3 1 <0> -0.1214 28 C19 0.4578 -0.0834 5.7306 C.3 1 <0> -0.1215 29 C20 0.4641 -1.0605 -1.2909 C.3 1 <0> -0.1165 30 H1 0.8916 1.8097 0.3713 H 1 <0> 0.0653 31 H2 0.0047 1.5357 -1.1474 H 1 <0> 0.0580 32 H3 -0.8450 1.4215 0.4125 H 1 <0> 0.0668 33 H4 0.9989 -1.8229 1.1703 H 1 <0> 0.1067 34 H5 1.5059 0.1307 2.8647 H 1 <0> 0.0696 35 H6 0.1100 0.9838 2.1633 H 1 <0> 0.0715 36 H7 -1.3808 -0.8609 2.8863 H 1 <0> 0.0655 37 H8 0.0150 -1.7140 3.5878 H 1 <0> 0.0673 38 H9 -2.2573 1.0350 3.9506 H 1 <0> 0.1054 39 H10 -2.6915 1.2580 6.5427 H 1 <0> 0.0724 40 H11 -0.9283 1.4088 6.7338 H 1 <0> 0.0760 41 H12 -0.9524 3.4588 5.3389 H 1 <0> 0.0633 42 H13 -2.7156 3.3080 5.1478 H 1 <0> 0.0637 43 H14 -0.0650 4.3041 7.3045 H 1 <0> 0.1042 44 H15 -1.0206 6.0162 9.0668 H 1 <0> 0.0703 45 H16 -2.2606 4.7971 9.4469 H 1 <0> 0.0767 46 H17 -0.4881 3.2169 10.1610 H 1 <0> 0.0642 47 H18 0.7519 4.4361 9.7810 H 1 <0> 0.0628 48 H19 -1.7852 3.4248 12.0847 H 1 <0> 0.1114 49 H20 -0.9003 4.3611 14.4476 H 1 <0> 0.0616 50 H21 -1.0669 5.9683 13.7009 H 1 <0> 0.0605 51 H22 -0.3391 7.0277 11.5654 H 1 <0> 0.0669 52 H23 0.4632 6.1793 12.9089 H 1 <0> 0.0706 53 H24 1.2163 6.2052 11.2963 H 1 <0> 0.0555 54 H25 -3.6512 3.1930 8.4013 H 1 <0> 0.0673 55 H26 -3.5464 4.9561 8.1802 H 1 <0> 0.0694 56 H27 -4.1941 3.9325 6.8760 H 1 <0> 0.0567 57 H28 1.2083 0.7019 5.6408 H 1 <0> 0.0656 58 H29 -0.0424 0.0007 6.6954 H 1 <0> 0.0705 59 H30 0.9406 -1.0577 5.6554 H 1 <0> 0.0576 60 H31 1.4708 -1.0413 -1.7084 H 1 <0> 0.0636 61 H32 0.1865 -2.0887 -1.0589 H 1 <0> 0.0607 62 H33 -0.2380 -0.6495 -2.0164 H 1 <0> 0.0619 63 H34 -8.2507 5.3639 16.7658 H 1 <0> 0.4050 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 2 6 2 29 1 7 3 4 1 8 3 33 1 9 4 5 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 36 1 14 5 37 1 15 6 7 2 16 6 28 1 17 7 8 1 18 7 38 1 19 8 9 1 20 8 39 1 21 8 40 1 22 9 10 1 23 9 41 1 24 9 42 1 25 10 11 2 26 10 27 1 27 11 12 1 28 11 43 1 29 12 13 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 46 1 34 13 47 1 35 14 15 2 36 14 26 1 37 15 16 1 38 15 48 1 39 16 17 1 40 16 49 1 41 16 50 1 42 17 18 1 43 18 19 2 44 18 20 1 45 18 21 1 46 21 22 1 47 22 23 2 48 22 24 1 49 22 25 1 50 24 63 1 51 26 51 1 52 26 52 1 53 26 53 1 54 27 54 1 55 27 55 1 56 27 56 1 57 28 57 1 58 28 58 1 59 28 59 1 60 29 60 1 61 29 61 1 62 29 62 1 @MOLECULE ZINC33979243 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0850 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2733 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1871 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5261 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7038 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5463 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6579 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4281 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5576 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5199 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3021 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1102 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1930 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0816 15 H3 -4.3288 -4.8293 -1.0057 H 1 <0> 0.0842 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0853 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.0996 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3505 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1472 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7704 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2983 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.1073 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1077 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0897 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.2767 26 O8 -9.4849 2.7281 -1.0159 O.2 1 <0> -1.1136 27 O9 -8.7586 3.0859 1.4299 O.3 1 <0> -0.9098 28 O10 -7.2551 3.8057 -0.5345 O.3 1 <0> -1.1127 29 O11 -4.4295 -3.7527 -2.7802 O.3 1 <0> -0.5402 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0761 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0764 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0723 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1933 34 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0952 35 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1030 36 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0662 37 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0754 38 H13 -4.0427 -4.4207 -3.3627 H 1 <0> 0.3785 39 H14 -9.1921 3.9464 1.5114 H 1 <0> 0.4051 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 27 39 1 40 29 38 1 @MOLECULE ZINC33979244 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0794 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2767 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1842 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5262 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6938 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5153 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6603 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4284 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5585 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5247 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2991 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1243 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1936 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0816 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.0893 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0951 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1061 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3443 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.1357 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.7683 21 P1 -4.8739 -5.8925 4.0148 P.3 1 <0> 2.3000 22 O5 -5.8906 -4.7364 4.1444 O.2 1 <0> -1.1091 23 O6 -5.6241 -7.2047 3.6951 O.3 1 <0> -1.1089 24 O7 -4.0698 -6.0578 5.3999 O.3 1 <0> -1.0900 25 P2 -4.5049 -6.0805 6.9498 P.3 1 <0> 2.2776 26 O8 -5.7521 -6.9761 7.1216 O.2 1 <0> -1.1137 27 O9 -3.2967 -6.6669 7.8378 O.3 1 <0> -0.9095 28 O10 -4.8346 -4.6440 7.4133 O.3 1 <0> -1.1139 29 O11 -4.8147 -4.3825 -0.9248 O.3 1 <0> -0.5426 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0771 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0667 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0701 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1799 34 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0943 35 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1020 36 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0661 37 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0651 38 H13 -5.1053 -4.1579 -1.8193 H 1 <0> 0.3768 39 H14 -3.4891 -6.7096 8.7845 H 1 <0> 0.4047 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 27 39 1 40 29 38 1 @MOLECULE ZINC33979245 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0849 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2735 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1863 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5272 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7033 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5450 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6579 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4281 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5576 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5202 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3043 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1114 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1894 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0774 15 H3 -4.3334 -3.7773 -2.4560 H 1 <0> 0.0910 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.0884 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1020 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3508 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.1376 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.7634 21 P1 -7.1539 0.2554 -1.2377 P.3 1 <0> 2.2967 22 O5 -6.4681 1.0226 -2.3902 O.2 1 <0> -1.1060 23 O6 -8.4203 -0.4508 -1.7710 O.3 1 <0> -1.1058 24 O7 -7.5658 1.2899 -0.0747 O.3 1 <0> -1.0890 25 P2 -8.2682 2.7385 -0.0638 P.3 1 <0> 2.2770 26 O8 -9.4849 2.7281 -1.0159 O.2 1 <0> -1.1133 27 O9 -8.7586 3.0859 1.4299 O.3 1 <0> -0.9096 28 O10 -7.2551 3.8057 -0.5344 O.3 1 <0> -1.1124 29 O11 -4.4235 -5.1300 -0.8812 O.3 1 <0> -0.5529 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0760 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0762 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0722 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1932 34 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0929 35 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1061 36 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0641 37 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0730 38 H13 -4.0363 -5.8900 -1.3369 H 1 <0> 0.3813 39 H14 -9.1921 3.9464 1.5114 H 1 <0> 0.4053 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 27 39 1 40 29 38 1 @MOLECULE ZINC33979246 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0794 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2757 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1830 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5258 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6923 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5101 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6602 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4287 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5584 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5245 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2958 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1244 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1973 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0836 15 H3 -4.4905 -4.4788 -0.9021 H 1 <0> 0.0882 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.0919 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1067 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3403 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.1286 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.7625 21 P1 -4.8739 -5.8925 4.0148 P.3 1 <0> 2.2987 22 O5 -5.8906 -4.7364 4.1444 O.2 1 <0> -1.1086 23 O6 -5.6241 -7.2047 3.6951 O.3 1 <0> -1.1070 24 O7 -4.0698 -6.0578 5.3999 O.3 1 <0> -1.0894 25 P2 -4.5049 -6.0805 6.9498 P.3 1 <0> 2.2779 26 O8 -5.7521 -6.9761 7.1216 O.2 1 <0> -1.1135 27 O9 -3.2967 -6.6669 7.8378 O.3 1 <0> -0.9093 28 O10 -4.8346 -4.6440 7.4133 O.3 1 <0> -1.1138 29 O11 -3.2342 -5.9795 -1.6118 O.3 1 <0> -0.5431 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0772 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0668 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0701 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1802 34 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0935 35 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1042 36 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0581 37 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0687 38 H13 -3.4084 -5.8725 -2.5570 H 1 <0> 0.3786 39 H14 -3.4891 -6.7096 8.7845 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 27 39 1 40 29 38 1 @MOLECULE ZINC13517187 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3261 0.0093 C.2 1 <0> 0.1226 2 N1 1.2100 1.7972 0.0002 N.2 1 <0> -0.4738 3 C2 2.0620 0.7458 -0.0136 C.2 1 <0> -0.1667 4 C3 1.2579 -0.4160 -0.0122 C.2 1 <0> 0.2153 5 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5565 6 N3 1.8730 -1.6563 -0.0240 N.am 1 <0> -0.6044 7 H1 1.3360 -2.4642 -0.0236 H 1 <0> 0.4206 8 C4 3.2171 -1.7410 -0.0367 C.2 1 <0> 0.7120 9 O1 3.7413 -2.8382 -0.0474 O.2 1 <0> -0.5819 10 N4 3.9940 -0.6445 -0.0382 N.am 1 <0> -0.6385 11 H2 4.9587 -0.7446 -0.0475 H 1 <0> 0.4262 12 C5 3.4513 0.6052 -0.0280 C.2 1 <0> 0.5529 13 O2 4.2449 1.6914 -0.0298 O.3 1 <0> -0.6075 14 H3 -0.9101 1.9316 0.0252 H 1 <0> 0.1796 @BOND 1 1 5 1 2 1 2 2 3 1 14 1 4 2 3 1 5 3 12 2 6 3 4 1 7 4 5 2 8 4 6 1 9 6 7 1 10 6 8 am 11 8 9 2 12 8 10 am 13 10 11 1 14 10 12 1 15 12 13 1 @MOLECULE ZINC12495290 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0614 2 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.5085 3 C2 -2.0840 1.7808 -1.1254 C.2 1 <0> 0.2805 4 C3 -2.7282 2.2419 -2.2669 C.2 1 <0> -0.1401 5 C4 -1.9342 2.4826 -3.4665 C.2 1 <0> 0.5777 6 O1 -2.4607 2.8884 -4.4914 O.2 1 <0> -0.5137 7 N2 -0.6118 2.2494 -3.4211 N.2 1 <0> -0.6272 8 C5 -0.0314 1.8170 -2.3227 C.2 1 <0> 0.6806 9 N3 1.3208 1.6015 -2.3343 N.pl3 1 <0> -0.8155 10 N4 -4.0605 2.3609 -1.9392 N.pl3 1 <0> -0.5236 11 C6 -4.1850 1.9815 -0.6504 C.2 1 <0> 0.2522 12 N5 -3.0148 1.6404 -0.1763 N.2 1 <0> -0.4988 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0795 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0833 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0991 16 H4 1.7675 1.2795 -1.5358 H 1 <0> 0.4135 17 H5 -5.1108 1.9624 -0.0945 H 1 <0> 0.2302 18 H6 1.8320 1.7709 -3.1411 H 1 <0> 0.4326 19 H7 -4.7740 2.6609 -2.5239 H 1 <0> 0.4367 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 1 6 2 8 1 7 3 12 1 8 3 4 2 9 4 5 1 10 4 10 1 11 5 6 2 12 5 7 1 13 7 8 2 14 8 9 1 15 9 16 1 16 9 18 1 17 10 11 1 18 10 19 1 19 11 17 1 20 11 12 2 @MOLECULE ZINC59206243 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -2.0298 0.8303 0.6266 C.cat 1 <0> 0.3680 2 N1 -1.5461 -0.3510 0.4703 N.pl3 1 <0> -0.5853 3 C2 -0.3057 -0.2392 -0.3127 C.3 1 <0> 0.1508 4 C3 -0.1746 1.2490 -0.5749 C.cat 1 <0> 0.1782 5 N2 -1.2782 1.8059 0.0349 N.pl3 1 <0> -0.4185 6 C4 -1.5940 3.2363 0.0544 C.3 1 <0> 0.2918 7 H1 -1.2800 3.7061 -0.8777 H 1 <0> 0.1299 8 C5 -0.9109 3.9215 1.2587 C.3 1 <0> 0.0305 9 H2 0.0116 4.4112 0.9467 H 1 <0> 0.0960 10 C6 -1.9454 4.9669 1.7322 C.3 1 <0> 0.0466 11 H3 -1.5343 5.9734 1.6544 H 1 <0> 0.0991 12 C7 -3.1311 4.7897 0.7579 C.3 1 <0> 0.0856 13 H4 -3.0544 5.4990 -0.0661 H 1 <0> 0.1099 14 O1 -3.0085 3.4361 0.2666 O.3 1 <0> -0.3380 15 C8 -4.4588 4.9735 1.4958 C.3 1 <0> 0.1506 16 O2 -5.5359 4.9215 0.5582 O.3 1 <0> -0.7592 17 P1 -7.0798 5.0790 0.9868 P.3 1 <0> 2.2094 18 O3 -7.2655 6.3994 1.7673 O.2 1 <0> -1.1042 19 O4 -8.0033 5.1007 -0.3319 O.3 1 <0> -0.8983 20 O5 -7.4895 3.8890 1.8829 O.3 1 <0> -1.1019 21 O6 -2.3523 4.6961 3.0750 O.3 1 <0> -0.5243 22 O7 -0.6468 2.9706 2.2922 O.3 1 <0> -0.5395 23 N3 0.7598 1.8579 -1.2277 N.pl3 1 <0> -0.7183 24 C9 -0.4289 -0.9961 -1.6100 C.2 1 <0> 0.4960 25 O8 -1.5244 -1.2945 -2.0363 O.2 1 <0> -0.5017 26 N4 0.6783 -1.3414 -2.2965 N.am 1 <0> -0.8393 27 H5 -2.9424 1.0309 1.1682 H 1 <0> 0.2448 28 H6 -4.5787 4.1782 2.2315 H 1 <0> 0.0751 29 H7 -4.4630 5.9394 2.0009 H 1 <0> 0.0824 30 H8 -1.6326 4.7356 3.7196 H 1 <0> 0.3802 31 H9 -0.2182 3.3472 3.0729 H 1 <0> 0.3935 32 H10 1.5268 1.3612 -1.5532 H 1 <0> 0.4337 33 H11 0.5445 -0.6049 0.2632 H 1 <0> 0.1488 34 H12 1.5545 -1.1028 -1.9555 H 1 <0> 0.4042 35 H13 0.5990 -1.8286 -3.1315 H 1 <0> 0.4171 36 H14 0.6943 2.8116 -1.3922 H 1 <0> 0.4217 37 H15 -1.9322 -1.1735 0.8100 H 1 <0> 0.4662 38 H16 -8.9483 5.1934 -0.1488 H 1 <0> 0.4183 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 19 38 1 32 21 30 1 33 22 31 1 34 23 32 1 35 23 36 1 36 24 25 2 37 24 26 am 38 26 34 1 39 26 35 1 @MOLECULE ZINC59206243 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -2.0298 0.8303 0.6266 C.2 1 <0> 0.3785 2 N1 -1.5461 -0.3510 0.4703 N.2 1 <0> -0.4414 3 C2 -0.3057 -0.2392 -0.3127 C.3 1 <0> 0.0262 4 C3 -0.1746 1.2490 -0.5749 C.cat 1 <0> 0.4922 5 N2 -1.2782 1.8059 0.0349 N.pl3 1 <0> -0.4927 6 C4 -1.5940 3.2363 0.0544 C.3 1 <0> 0.2818 7 H1 -1.2800 3.7061 -0.8777 H 1 <0> 0.1291 8 C5 -0.9109 3.9215 1.2587 C.3 1 <0> 0.0255 9 H2 0.0116 4.4112 0.9467 H 1 <0> 0.0971 10 C6 -1.9454 4.9669 1.7322 C.3 1 <0> 0.0482 11 H3 -1.5343 5.9734 1.6544 H 1 <0> 0.1016 12 C7 -3.1311 4.7897 0.7579 C.3 1 <0> 0.0865 13 H4 -3.0544 5.4990 -0.0661 H 1 <0> 0.1144 14 O1 -3.0085 3.4361 0.2666 O.3 1 <0> -0.3292 15 C8 -4.4588 4.9735 1.4958 C.3 1 <0> 0.1319 16 O2 -5.5359 4.9215 0.5582 O.3 1 <0> -0.7334 17 P1 -7.0798 5.0790 0.9868 P.3 1 <0> 2.1057 18 O3 -7.4254 4.0235 2.0918 O.2 1 <0> -0.8768 19 O4 -7.3213 6.5214 1.5486 O.3 1 <0> -0.8810 20 O5 -7.9952 4.8454 -0.2630 O.3 1 <0> -0.8428 21 O6 -2.3523 4.6961 3.0750 O.3 1 <0> -0.5242 22 O7 -0.6468 2.9706 2.2922 O.3 1 <0> -0.5404 23 N3 0.7598 1.8579 -1.2277 N.pl3 1 <0> -0.6885 24 C9 -0.4289 -0.9961 -1.6100 C.2 1 <0> 0.5324 25 O8 -1.5244 -1.2945 -2.0363 O.2 1 <0> -0.4676 26 N4 0.6783 -1.3414 -2.2965 N.am 1 <0> -0.8416 27 H5 -2.9424 1.0309 1.1682 H 1 <0> 0.2484 28 H6 -4.5787 4.1782 2.2315 H 1 <0> 0.0799 29 H7 -4.4630 5.9394 2.0009 H 1 <0> 0.0826 30 H8 -1.6326 4.7356 3.7196 H 1 <0> 0.3820 31 H9 -0.2182 3.3472 3.0729 H 1 <0> 0.3966 32 H10 1.5268 1.3612 -1.5532 H 1 <0> 0.4546 33 H11 0.5445 -0.6049 0.2632 H 1 <0> 0.1963 34 H12 1.5545 -1.1028 -1.9555 H 1 <0> 0.4038 35 H13 0.5990 -1.8286 -3.1315 H 1 <0> 0.4251 36 H14 0.6943 2.8116 -1.3922 H 1 <0> 0.4392 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 3 24 1 6 3 33 1 7 3 4 1 8 4 5 1 9 4 23 2 10 5 6 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 22 1 17 10 11 1 18 10 12 1 19 10 21 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 15 28 1 25 15 29 1 26 16 17 1 27 17 18 2 28 17 19 1 29 17 20 1 30 21 30 1 31 22 31 1 32 23 32 1 33 23 36 1 34 24 25 2 35 24 26 am 36 26 34 1 37 26 35 1 @MOLECULE ZINC59206244 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.cat 1 <0> 0.3049 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5829 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.1462 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.2141 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.4270 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2951 7 H1 -2.6670 3.3884 -0.0426 H 1 <0> 0.1365 8 C5 -1.0566 3.8934 1.3406 C.3 1 <0> 0.0327 9 H2 -0.0968 3.4659 1.6306 H 1 <0> 0.0987 10 C6 -0.8965 5.3682 0.8809 C.3 1 <0> 0.0487 11 H3 -0.1139 5.8693 1.4507 H 1 <0> 0.1056 12 C7 -0.4825 5.2074 -0.5976 C.3 1 <0> 0.0857 13 H4 0.6002 5.2935 -0.6899 H 1 <0> 0.1220 14 O1 -0.9068 3.9073 -1.0280 O.3 1 <0> -0.3394 15 C8 -1.1627 6.2829 -1.4470 C.3 1 <0> 0.1355 16 O2 -0.6853 6.2007 -2.7914 O.3 1 <0> -0.7573 17 P1 -1.1886 7.1845 -3.9623 P.3 1 <0> 2.2087 18 O3 -0.9746 8.6520 -3.5294 O.2 1 <0> -1.1042 19 O4 -0.3499 6.8933 -5.3054 O.3 1 <0> -0.8983 20 O5 -2.6906 6.9403 -4.2300 O.3 1 <0> -1.1031 21 O6 -2.1346 6.0730 0.9928 O.3 1 <0> -0.5304 22 O7 -2.0072 3.7841 2.4019 O.3 1 <0> -0.5425 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.7071 24 C9 -1.6583 -1.2992 1.2500 C.2 1 <0> 0.4998 25 O8 -0.9212 -1.2084 2.2089 O.2 1 <0> -0.5063 26 N4 -2.7180 -2.1310 1.2909 N.am 1 <0> -0.8378 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2386 28 H6 -2.2415 6.1275 -1.4343 H 1 <0> 0.0695 29 H7 -0.9326 7.2673 -1.0393 H 1 <0> 0.0793 30 H8 -2.4782 6.1235 1.8953 H 1 <0> 0.3882 31 H9 -1.7153 4.1812 3.2339 H 1 <0> 0.3997 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4358 33 H11 -1.6002 -1.0656 -0.8834 H 1 <0> 0.1529 34 H12 -3.3074 -2.2036 0.5240 H 1 <0> 0.4063 35 H13 -2.8912 -2.6570 2.0873 H 1 <0> 0.4180 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4303 37 H15 0.7953 -0.5622 -0.0088 H 1 <0> 0.4652 38 H16 -0.6006 7.4512 -6.0544 H 1 <0> 0.4182 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 19 38 1 32 21 30 1 33 22 31 1 34 23 32 1 35 23 36 1 36 24 25 2 37 24 26 am 38 26 34 1 39 26 35 1 @MOLECULE ZINC59206244 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.2 1 <0> 0.3537 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4346 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.0232 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.4982 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.5130 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2874 7 H1 -2.6670 3.3884 -0.0426 H 1 <0> 0.1308 8 C5 -1.0566 3.8934 1.3406 C.3 1 <0> 0.0324 9 H2 -0.0968 3.4659 1.6306 H 1 <0> 0.1052 10 C6 -0.8965 5.3682 0.8809 C.3 1 <0> 0.0494 11 H3 -0.1139 5.8693 1.4507 H 1 <0> 0.1095 12 C7 -0.4825 5.2074 -0.5976 C.3 1 <0> 0.0876 13 H4 0.6002 5.2935 -0.6899 H 1 <0> 0.1285 14 O1 -0.9068 3.9073 -1.0280 O.3 1 <0> -0.3354 15 C8 -1.1627 6.2829 -1.4470 C.3 1 <0> 0.1179 16 O2 -0.6853 6.2007 -2.7914 O.3 1 <0> -0.7316 17 P1 -1.1886 7.1845 -3.9623 P.3 1 <0> 2.1074 18 O3 -2.7510 7.1231 -4.0604 O.2 1 <0> -0.8845 19 O4 -0.7429 8.6513 -3.6396 O.3 1 <0> -0.8808 20 O5 -0.5618 6.7363 -5.3263 O.3 1 <0> -0.8396 21 O6 -2.1346 6.0730 0.9928 O.3 1 <0> -0.5334 22 O7 -2.0072 3.7841 2.4019 O.3 1 <0> -0.5471 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.6748 24 C9 -1.6583 -1.2992 1.2500 C.2 1 <0> 0.5365 25 O8 -0.9212 -1.2084 2.2089 O.2 1 <0> -0.4747 26 N4 -2.7180 -2.1310 1.2909 N.am 1 <0> -0.8401 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2460 28 H6 -2.2415 6.1275 -1.4343 H 1 <0> 0.0720 29 H7 -0.9326 7.2673 -1.0393 H 1 <0> 0.0789 30 H8 -2.4782 6.1235 1.8953 H 1 <0> 0.3897 31 H9 -1.7153 4.1812 3.2339 H 1 <0> 0.4034 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4550 33 H11 -1.6002 -1.0656 -0.8834 H 1 <0> 0.2000 34 H12 -3.3074 -2.2036 0.5240 H 1 <0> 0.4059 35 H13 -2.8912 -2.6570 2.0873 H 1 <0> 0.4255 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4454 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 3 24 1 6 3 33 1 7 3 4 1 8 4 5 1 9 4 23 2 10 5 6 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 22 1 17 10 11 1 18 10 12 1 19 10 21 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 15 28 1 25 15 29 1 26 16 17 1 27 17 18 2 28 17 19 1 29 17 20 1 30 21 30 1 31 22 31 1 32 23 32 1 33 23 36 1 34 24 25 2 35 24 26 am 36 26 34 1 37 26 35 1 @MOLECULE ZINC59206246 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.6054 0.9244 1.0198 C.cat 1 <0> 0.3261 2 N1 -1.2229 -0.2795 0.7780 N.pl3 1 <0> -0.5800 3 C2 -0.5336 -0.2898 -0.5216 C.3 1 <0> 0.1462 4 C3 -0.5978 1.1553 -0.9783 C.cat 1 <0> 0.2008 5 N2 -1.2754 1.8065 0.0300 N.pl3 1 <0> -0.4257 6 C4 -1.5875 3.2378 0.0431 C.3 1 <0> 0.2919 7 H1 -1.2725 3.7067 -0.8891 H 1 <0> 0.1314 8 C5 -0.9176 3.9315 1.2565 C.3 1 <0> 0.0300 9 H2 -0.9354 3.2841 2.1333 H 1 <0> 0.1014 10 C6 -1.8249 5.1685 1.4646 C.3 1 <0> 0.0506 11 H3 -1.3850 6.0478 0.9941 H 1 <0> 0.1025 12 C7 -3.1465 4.7888 0.7689 C.3 1 <0> 0.0837 13 H4 -3.3397 5.4722 -0.0580 H 1 <0> 0.1109 14 O1 -2.9982 3.4485 0.2669 O.3 1 <0> -0.3373 15 C8 -4.2991 4.8489 1.7733 C.3 1 <0> 0.1477 16 O2 -5.5343 4.6097 1.0957 O.3 1 <0> -0.7586 17 P1 -6.9585 4.5990 1.8464 P.3 1 <0> 2.2092 18 O3 -7.1485 5.9290 2.6094 O.2 1 <0> -1.1037 19 O4 -8.1359 4.4299 0.7614 O.3 1 <0> -0.8984 20 O5 -7.0054 3.4211 2.8451 O.3 1 <0> -1.1031 21 O6 -2.0394 5.4027 2.8578 O.3 1 <0> -0.5336 22 O7 0.4199 4.3260 0.9440 O.3 1 <0> -0.5493 23 N3 -0.1268 1.6615 -2.0701 N.pl3 1 <0> -0.7102 24 C9 0.8984 -0.7295 -0.3574 C.2 1 <0> 0.4992 25 O8 1.4233 -0.6903 0.7352 O.2 1 <0> -0.5038 26 N4 1.5958 -1.1665 -1.4248 N.am 1 <0> -0.8386 27 H5 -2.1387 1.2090 1.9147 H 1 <0> 0.2439 28 H6 -4.1524 4.0887 2.5405 H 1 <0> 0.0672 29 H7 -4.3247 5.8343 2.2384 H 1 <0> 0.0872 30 H8 -1.2309 5.5897 3.3543 H 1 <0> 0.3870 31 H9 0.8809 4.7646 1.6721 H 1 <0> 0.4001 32 H10 0.3950 1.1107 -2.6744 H 1 <0> 0.4347 33 H11 -1.0539 -0.9393 -1.2256 H 1 <0> 0.1540 34 H12 1.1760 -1.1979 -2.2986 H 1 <0> 0.4057 35 H13 2.5175 -1.4495 -1.3191 H 1 <0> 0.4179 36 H14 -0.2952 2.5922 -2.2853 H 1 <0> 0.4268 37 H15 -1.3642 -1.0477 1.3531 H 1 <0> 0.4677 38 H16 -9.0239 4.4152 1.1437 H 1 <0> 0.4182 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 19 38 1 32 21 30 1 33 22 31 1 34 23 32 1 35 23 36 1 36 24 25 2 37 24 26 am 38 26 34 1 39 26 35 1 @MOLECULE ZINC59206246 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.6054 0.9244 1.0198 C.2 1 <0> 0.3563 2 N1 -1.2229 -0.2795 0.7780 N.2 1 <0> -0.4309 3 C2 -0.5336 -0.2898 -0.5216 C.3 1 <0> 0.0228 4 C3 -0.5978 1.1553 -0.9783 C.cat 1 <0> 0.4985 5 N2 -1.2754 1.8065 0.0300 N.pl3 1 <0> -0.5071 6 C4 -1.5875 3.2378 0.0431 C.3 1 <0> 0.2835 7 H1 -1.2725 3.7067 -0.8891 H 1 <0> 0.1273 8 C5 -0.9176 3.9315 1.2565 C.3 1 <0> 0.0296 9 H2 -0.9354 3.2841 2.1333 H 1 <0> 0.1068 10 C6 -1.8249 5.1685 1.4646 C.3 1 <0> 0.0520 11 H3 -1.3850 6.0478 0.9941 H 1 <0> 0.1045 12 C7 -3.1465 4.7888 0.7689 C.3 1 <0> 0.0855 13 H4 -3.3397 5.4722 -0.0580 H 1 <0> 0.1150 14 O1 -2.9982 3.4485 0.2669 O.3 1 <0> -0.3332 15 C8 -4.2991 4.8489 1.7733 C.3 1 <0> 0.1284 16 O2 -5.5343 4.6097 1.0957 O.3 1 <0> -0.7332 17 P1 -6.9585 4.5990 1.8464 P.3 1 <0> 2.1054 18 O3 -6.9169 3.5744 3.0308 O.2 1 <0> -0.8833 19 O4 -7.2653 6.0303 2.4047 O.3 1 <0> -0.8727 20 O5 -8.0792 4.1820 0.8343 O.3 1 <0> -0.8457 21 O6 -2.0394 5.4027 2.8578 O.3 1 <0> -0.5345 22 O7 0.4199 4.3260 0.9440 O.3 1 <0> -0.5530 23 N3 -0.1268 1.6615 -2.0701 N.pl3 1 <0> -0.6776 24 C9 0.8984 -0.7295 -0.3574 C.2 1 <0> 0.5354 25 O8 1.4233 -0.6903 0.7352 O.2 1 <0> -0.4719 26 N4 1.5958 -1.1665 -1.4248 N.am 1 <0> -0.8408 27 H5 -2.1387 1.2090 1.9147 H 1 <0> 0.2488 28 H6 -4.1524 4.0887 2.5405 H 1 <0> 0.0725 29 H7 -4.3247 5.8343 2.2384 H 1 <0> 0.0873 30 H8 -1.2309 5.5897 3.3543 H 1 <0> 0.3893 31 H9 0.8809 4.7646 1.6721 H 1 <0> 0.4037 32 H10 0.3950 1.1107 -2.6744 H 1 <0> 0.4551 33 H11 -1.0539 -0.9393 -1.2256 H 1 <0> 0.2019 34 H12 1.1760 -1.1979 -2.2986 H 1 <0> 0.4055 35 H13 2.5175 -1.4495 -1.3191 H 1 <0> 0.4256 36 H14 -0.2952 2.5922 -2.2853 H 1 <0> 0.4432 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 3 24 1 6 3 33 1 7 3 4 1 8 4 5 1 9 4 23 2 10 5 6 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 22 1 17 10 11 1 18 10 12 1 19 10 21 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 15 28 1 25 15 29 1 26 16 17 1 27 17 18 2 28 17 19 1 29 17 20 1 30 21 30 1 31 22 31 1 32 23 32 1 33 23 36 1 34 24 25 2 35 24 26 am 36 26 34 1 37 26 35 1 @MOLECULE ZINC59206248 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.cat 1 <0> 0.3401 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5842 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.1501 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.1916 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.4271 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2860 7 H1 -2.6680 3.3808 -0.0429 H 1 <0> 0.1509 8 C5 -1.0794 3.8741 1.3493 C.3 1 <0> 0.0365 9 H2 -1.8938 4.3722 1.8752 H 1 <0> 0.1091 10 C6 -0.0253 4.9067 0.8807 C.3 1 <0> 0.0473 11 H3 0.8456 4.8981 1.5361 H 1 <0> 0.1040 12 C7 0.3395 4.3806 -0.5308 C.3 1 <0> 0.0717 13 H4 1.0649 3.5699 -0.4627 H 1 <0> 0.0981 14 O1 -0.9221 3.8941 -1.0470 O.3 1 <0> -0.3156 15 C8 0.8808 5.5137 -1.4048 C.3 1 <0> 0.1459 16 O2 1.3171 4.9822 -2.6575 O.3 1 <0> -0.7592 17 P1 1.9459 5.8943 -3.8258 P.3 1 <0> 2.2076 18 O3 3.1452 6.6921 -3.2672 O.2 1 <0> -1.1029 19 O4 2.4434 4.9524 -5.0330 O.3 1 <0> -0.8984 20 O5 0.8724 6.8757 -4.3470 O.3 1 <0> -1.0998 21 O6 -0.5921 6.2163 0.8069 O.3 1 <0> -0.5307 22 O7 -0.4767 2.8846 2.1857 O.3 1 <0> -0.5541 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.7161 24 C9 -1.6819 -1.2859 -1.2279 C.2 1 <0> 0.4936 25 O8 -0.9633 -1.1848 -2.1996 O.2 1 <0> -0.4987 26 N4 -2.7423 -2.1173 -1.2575 N.am 1 <0> -0.8400 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2314 28 H6 0.0939 6.2482 -1.5761 H 1 <0> 0.0800 29 H7 1.7207 5.9919 -0.9007 H 1 <0> 0.0819 30 H8 -0.9180 6.5522 1.6531 H 1 <0> 0.3879 31 H9 -0.1370 3.2306 3.0223 H 1 <0> 0.4020 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4339 33 H11 -1.5831 -1.0752 0.9064 H 1 <0> 0.1495 34 H12 -3.3170 -2.1982 -0.4804 H 1 <0> 0.4039 35 H13 -2.9307 -2.6348 -2.0561 H 1 <0> 0.4174 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4237 37 H15 0.7953 -0.5622 -0.0088 H 1 <0> 0.4643 38 H16 2.8343 5.4358 -5.7737 H 1 <0> 0.4187 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 2 37 1 6 3 24 1 7 3 33 1 8 3 4 1 9 4 5 1 10 4 23 2 11 5 6 1 12 6 7 1 13 6 14 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 22 1 18 10 11 1 19 10 12 1 20 10 21 1 21 12 13 1 22 12 14 1 23 12 15 1 24 15 16 1 25 15 28 1 26 15 29 1 27 16 17 1 28 17 18 2 29 17 19 1 30 17 20 1 31 19 38 1 32 21 30 1 33 22 31 1 34 23 32 1 35 23 36 1 36 24 25 2 37 24 26 am 38 26 34 1 39 26 35 1 @MOLECULE ZINC59206248 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0154 1.2818 0.0091 C.2 1 <0> 0.3677 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4388 3 C2 -1.3892 -0.4820 0.0127 C.3 1 <0> 0.0257 4 C3 -2.2111 0.7927 0.0274 C.cat 1 <0> 0.4924 5 N2 -1.2769 1.8062 0.0298 N.pl3 1 <0> -0.5073 6 C4 -1.5909 3.2371 0.0426 C.3 1 <0> 0.2778 7 H1 -2.6680 3.3808 -0.0429 H 1 <0> 0.1467 8 C5 -1.0794 3.8741 1.3493 C.3 1 <0> 0.0368 9 H2 -1.8938 4.3722 1.8752 H 1 <0> 0.1106 10 C6 -0.0253 4.9067 0.8807 C.3 1 <0> 0.0477 11 H3 0.8456 4.8981 1.5361 H 1 <0> 0.1077 12 C7 0.3395 4.3806 -0.5308 C.3 1 <0> 0.0722 13 H4 1.0649 3.5699 -0.4627 H 1 <0> 0.1064 14 O1 -0.9221 3.8941 -1.0470 O.3 1 <0> -0.3130 15 C8 0.8808 5.5137 -1.4048 C.3 1 <0> 0.1287 16 O2 1.3171 4.9822 -2.6575 O.3 1 <0> -0.7334 17 P1 1.9459 5.8943 -3.8258 P.3 1 <0> 2.1049 18 O3 0.9504 7.0518 -4.1775 O.2 1 <0> -0.8793 19 O4 3.3043 6.5039 -3.3385 O.3 1 <0> -0.8774 20 O5 2.1947 5.0148 -5.0982 O.3 1 <0> -0.8415 21 O6 -0.5921 6.2163 0.8069 O.3 1 <0> -0.5325 22 O7 -0.4767 2.8846 2.1857 O.3 1 <0> -0.5548 23 N3 -3.4986 0.9037 0.0396 N.pl3 1 <0> -0.6856 24 C9 -1.6819 -1.2859 -1.2279 C.2 1 <0> 0.5300 25 O8 -0.9633 -1.1848 -2.1996 O.2 1 <0> -0.4645 26 N4 -2.7423 -2.1173 -1.2575 N.am 1 <0> -0.8425 27 H5 0.8789 1.8874 0.0038 H 1 <0> 0.2370 28 H6 0.0939 6.2482 -1.5761 H 1 <0> 0.0825 29 H7 1.7207 5.9919 -0.9007 H 1 <0> 0.0826 30 H8 -0.9180 6.5522 1.6531 H 1 <0> 0.3890 31 H9 -0.1370 3.2306 3.0223 H 1 <0> 0.4054 32 H10 -4.0539 0.1084 0.0405 H 1 <0> 0.4538 33 H11 -1.5831 -1.0752 0.9064 H 1 <0> 0.1963 34 H12 -3.3170 -2.1982 -0.4804 H 1 <0> 0.4033 35 H13 -2.9307 -2.6348 -2.0561 H 1 <0> 0.4253 36 H14 -3.9096 1.7823 0.0480 H 1 <0> 0.4397 @BOND 1 1 2 2 2 1 27 1 3 1 5 1 4 2 3 1 5 3 24 1 6 3 33 1 7 3 4 1 8 4 5 1 9 4 23 2 10 5 6 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 22 1 17 10 11 1 18 10 12 1 19 10 21 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 15 28 1 25 15 29 1 26 16 17 1 27 17 18 2 28 17 19 1 29 17 20 1 30 21 30 1 31 22 31 1 32 23 32 1 33 23 36 1 34 24 25 2 35 24 26 am 36 26 34 1 37 26 35 1 @MOLECULE ZINC12495290 20 21 0 0 0 SMALL USER_CHARGES 2-amino-3-methyl-7H-purin-6-one @ATOM 1 C1 3.6899 -0.5373 -0.0366 C.3 1 <0> 0.0379 2 N1 2.3785 0.1154 -0.0200 N.pl3 1 <0> -0.5186 3 C2 1.2315 -0.6515 -0.0132 C.2 1 <0> 0.3101 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0653 5 C4 -0.0177 1.4543 0.0100 C.2 1 <0> 0.5746 6 O1 -1.0767 2.0633 0.0184 O.2 1 <0> -0.4601 7 N2 1.1526 2.1144 0.0024 N.2 1 <0> -0.5945 8 C5 2.2999 1.4712 -0.0120 C.2 1 <0> 0.6907 9 N3 3.4609 2.1973 -0.0187 N.pl3 1 <0> -0.7932 10 N4 -0.9568 -0.9925 0.0063 N.pl3 1 <0> -0.4615 11 H1 -1.9479 -0.8597 0.0166 H 1 <0> 0.4862 12 C6 -0.3055 -2.1740 -0.0060 C.cat 1 <0> 0.3454 13 H2 4.0051 -0.6933 -1.0683 H 1 <0> 0.1009 14 H3 4.4167 0.0946 0.4738 H 1 <0> 0.1095 15 H4 3.6237 -1.4989 0.4725 H 1 <0> 0.0972 16 H5 4.3175 1.7423 -0.0290 H 1 <0> 0.4212 17 H6 3.4267 3.1667 -0.0132 H 1 <0> 0.4450 18 H7 -0.7786 -3.1449 -0.0067 H 1 <0> 0.2831 19 N5 0.9869 -1.9669 -0.0175 N.pl3 1 <0> -0.4921 20 H8 1.7038 -2.7019 -0.0282 H 1 <0> 0.4836 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 8 1 6 2 3 1 7 3 4 2 8 3 19 1 9 4 5 1 10 4 10 1 11 5 6 2 12 5 7 1 13 7 8 2 14 8 9 1 15 9 16 1 16 9 17 1 17 10 11 1 18 10 12 1 19 12 18 1 20 12 19 2 21 19 20 1 @MOLECULE ZINC12496101 20 21 0 0 0 SMALL USER_CHARGES 2-amino-1-methyl-7H-purin-6-one @ATOM 1 C1 1.1801 3.5252 0.0092 C.3 1 <0> 0.0484 2 N1 1.1630 2.0603 0.0020 N.am 1 <0> -0.5422 3 C2 -0.0170 1.4008 0.0097 C.2 1 <0> 0.5903 4 O1 -1.0732 2.0109 0.0181 O.2 1 <0> -0.4825 5 C3 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1455 6 C4 1.2336 -0.6668 -0.0133 C.2 1 <0> 0.3807 7 C5 -0.3234 -2.1759 -0.0065 C.cat 1 <0> 0.3667 8 N2 -0.9656 -0.9896 0.0060 N.pl3 1 <0> -0.4671 9 H1 -1.9558 -0.8500 0.0162 H 1 <0> 0.4790 10 N3 2.3701 0.0559 -0.0196 N.2 1 <0> -0.5792 11 C6 2.3374 1.3677 -0.0116 C.2 1 <0> 0.6908 12 N4 3.5212 2.0635 -0.0185 N.pl3 1 <0> -0.7891 13 H2 1.1939 3.8833 1.0386 H 1 <0> 0.0979 14 H3 2.0694 3.8808 -0.5112 H 1 <0> 0.0973 15 H4 0.2896 3.9014 -0.4944 H 1 <0> 0.1144 16 H5 -0.8063 -3.1419 -0.0068 H 1 <0> 0.2795 17 H6 4.3649 1.5852 -0.0292 H 1 <0> 0.4401 18 H7 3.5136 3.0335 -0.0128 H 1 <0> 0.4286 19 N5 0.9698 -1.9857 -0.0178 N.pl3 1 <0> -0.4951 20 H8 1.6769 -2.7302 -0.0285 H 1 <0> 0.4869 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 11 1 6 2 3 am 7 3 4 2 8 3 5 1 9 5 8 1 10 5 6 2 11 6 10 1 12 6 19 1 13 7 8 1 14 7 16 1 15 7 19 2 16 8 9 1 17 10 11 2 18 11 12 1 19 12 17 1 20 12 18 1 21 19 20 1 @MOLECULE ZINC12496497 18 18 0 0 0 SMALL USER_CHARGES 2-(3-methylimidazol-4-yl)acetic acid @ATOM 1 C1 1.4110 4.3881 0.0110 C.3 1 <0> 0.0583 2 N1 0.5992 3.1686 0.0125 N.pl3 1 <0> -0.4057 3 C2 -0.7496 3.1039 0.0246 C.cat 1 <0> 0.2591 4 C3 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0119 5 C4 1.0662 1.8819 0.0020 C.2 1 <0> 0.1118 6 C5 2.5100 1.4504 -0.0138 C.3 1 <0> -0.1161 7 C6 2.9423 1.1946 -1.4346 C.2 1 <0> 0.4643 8 O1 2.1585 1.3471 -2.3413 O.co2 1 <0> -0.6308 9 H1 1.6029 4.6955 -1.0170 H 1 <0> 0.1086 10 H2 0.8763 5.1812 0.5336 H 1 <0> 0.1095 11 H3 2.3578 4.1949 0.5152 H 1 <0> 0.1122 12 H4 -1.4204 3.9503 0.0348 H 1 <0> 0.2533 13 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.2163 14 H6 3.1289 2.2367 0.4184 H 1 <0> 0.0966 15 H7 2.6226 0.5370 0.5703 H 1 <0> 0.1150 16 O2 4.1983 0.7974 -1.6928 O.co2 1 <0> -0.7356 17 N2 -1.1071 1.8496 0.0167 N.pl3 1 <0> -0.4778 18 H8 -2.0755 1.5083 0.0171 H 1 <0> 0.4731 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 5 1 6 2 3 1 7 3 12 1 8 3 17 2 9 4 5 2 10 4 13 1 11 4 17 1 12 5 6 1 13 6 7 1 14 6 14 1 15 6 15 1 16 7 8 2 17 7 16 1 18 17 18 1 @MOLECULE ZINC12496349 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0770 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0363 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0558 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0542 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1773 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0470 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1582 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0189 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1592 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0371 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1655 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0414 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7245 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1692 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1806 16 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2350 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.2004 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7093 19 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1980 20 O6 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2182 21 O7 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2038 22 O8 4.8488 4.8322 -0.9373 O.3 1 <0> -1.2140 23 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7020 24 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.1961 25 O10 0.7617 5.5055 3.8271 O.2 1 <0> -1.2192 26 O11 2.8921 5.7292 2.4283 O.3 1 <0> -1.2025 27 O12 1.0246 7.4629 2.2007 O.3 1 <0> -1.2116 28 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7347 29 P4 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1788 30 O14 -2.4707 5.7596 1.5419 O.2 1 <0> -1.1869 31 O15 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2252 32 O16 -3.1363 4.9078 3.8607 O.3 1 <0> -1.2085 33 O17 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5277 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5212 35 H7 -2.1327 0.1197 1.2724 H 1 <0> 0.3207 36 H8 -1.6221 1.2617 -1.2086 H 1 <0> 0.3349 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 33 35 1 36 34 36 1 @MOLECULE ZINC12496349 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0744 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0467 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0572 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0633 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1836 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0633 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1516 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0296 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1589 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0407 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1620 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0444 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7200 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1633 15 O2 4.5139 0.9595 -0.2719 O.2 1 <0> -1.1772 16 O3 3.0760 -1.1450 -0.4923 O.3 1 <0> -1.2316 17 O4 3.9552 0.0289 -2.5885 O.3 1 <0> -1.1951 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7040 19 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1919 20 O6 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2132 21 O7 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2024 22 O8 4.8488 4.8322 -0.9373 O.3 1 <0> -1.2081 23 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7058 24 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.1857 25 O10 0.7617 5.5055 3.8271 O.2 1 <0> -1.2248 26 O11 2.8921 5.7292 2.4283 O.3 1 <0> -1.1904 27 O12 1.0246 7.4629 2.2007 O.3 1 <0> -1.2042 28 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7326 29 P4 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2143 30 O14 -2.4745 5.7419 1.5538 O.2 1 <0> -1.0945 31 O15 -3.9026 3.6739 1.7761 O.3 1 <0> -1.1314 32 O16 -3.1471 4.9196 3.9009 O.3 1 <0> -0.8883 33 O17 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5412 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5195 35 H7 -3.9394 5.4719 3.9494 H 1 <0> 0.3811 36 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3361 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3359 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 32 35 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC12496349 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0713 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0451 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0584 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0578 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1741 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0563 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1648 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0372 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1546 10 H5 0.8747 3.5063 -0.8775 H 1 <0> 0.0472 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1676 12 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0449 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7201 14 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1640 15 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1792 16 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2299 17 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.1949 18 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7127 19 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1905 20 O6 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2070 21 O7 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2117 22 O8 4.8488 4.8322 -0.9373 O.3 1 <0> -1.2055 23 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7042 24 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2323 25 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1275 26 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.1087 27 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8812 28 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7385 29 P4 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1718 30 O14 -2.4707 5.7595 1.5419 O.2 1 <0> -1.1936 31 O15 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2138 32 O16 -3.1363 4.9078 3.8607 O.3 1 <0> -1.2023 33 O17 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5273 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5231 35 H7 1.3919 8.0951 2.8613 H 1 <0> 0.3720 36 H8 -2.1327 0.1197 1.2724 H 1 <0> 0.3310 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3404 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 27 35 1 32 28 29 1 33 29 30 2 34 29 31 1 35 29 32 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC04228242 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3829 2 N1 1.1230 2.0375 0.0023 N.am 1 <0> -0.6454 3 H1 1.0697 3.0060 0.0083 H 1 <0> 0.4247 4 C2 2.3310 1.4312 -0.0125 C.2 1 <0> 0.5765 5 O1 3.3598 2.0851 -0.0184 O.2 1 <0> -0.5121 6 C3 2.3689 0.0145 -0.0205 C.2 1 <0> -0.1002 7 C4 1.1574 -0.6836 -0.0127 C.2 1 <0> 0.2585 8 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5037 9 N3 1.4845 -2.0118 -0.0230 N.pl3 1 <0> -0.4436 10 C5 2.8446 -2.0987 -0.0365 C.2 1 <0> 0.2440 11 N4 3.3625 -0.9042 -0.0350 N.2 1 <0> -0.4299 12 C6 0.5446 -3.1355 -0.0196 C.3 1 <0> 0.3049 13 H2 -0.3291 -2.8967 0.5868 H 1 <0> 0.1242 14 C7 0.1184 -3.4844 -1.4629 C.3 1 <0> 0.0370 15 H3 0.8748 -3.1542 -2.1749 H 1 <0> 0.0847 16 C8 0.0131 -5.0259 -1.4609 C.3 1 <0> 0.0470 17 H4 0.7174 -5.4578 -2.1720 H 1 <0> 0.0931 18 C9 0.3881 -5.4260 -0.0168 C.3 1 <0> 0.0874 19 H5 -0.5098 -5.5403 0.5906 H 1 <0> 0.1038 20 O2 1.1896 -4.3289 0.4759 O.3 1 <0> -0.3387 21 C10 1.1986 -6.7237 -0.0170 C.3 1 <0> 0.1458 22 O3 1.4352 -7.1378 1.3301 O.3 1 <0> -0.7534 23 P1 2.2600 -8.4682 1.7065 P.3 1 <0> 2.2115 24 O4 3.6488 -8.4215 1.0312 O.2 1 <0> -1.1058 25 O5 2.4425 -8.5526 3.3039 O.3 1 <0> -0.8963 26 O6 1.4875 -9.7107 1.2100 O.3 1 <0> -1.1049 27 O7 -1.3209 -5.4371 -1.7669 O.3 1 <0> -0.5336 28 O8 -1.1465 -2.8938 -1.7681 O.3 1 <0> -0.5299 29 H6 -0.9679 1.8086 0.0256 H 1 <0> 0.2177 30 H7 3.4080 -3.0200 -0.0463 H 1 <0> 0.2307 31 H8 0.6423 -7.4994 -0.5432 H 1 <0> 0.0795 32 H9 2.1519 -6.5566 -0.5184 H 1 <0> 0.0677 33 H10 -1.6274 -5.1590 -2.6409 H 1 <0> 0.3792 34 H11 -1.4624 -3.0809 -2.6627 H 1 <0> 0.3815 35 H12 2.9317 -9.3312 3.6033 H 1 <0> 0.4153 @BOND 1 1 8 2 2 1 2 1 3 1 29 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 30 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 28 1 22 16 17 1 23 16 18 1 24 16 27 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 31 1 30 21 32 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 25 35 1 36 27 33 1 37 28 34 1 @MOLECULE ZINC04676424 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0040 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2635 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.2357 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2193 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1798 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4604 7 C5 -2.5196 -2.6368 0.0176 C.ar 1 <0> 0.1779 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0673 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.2910 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0201 11 C8 -2.6170 -4.1407 0.0172 C.3 1 <0> -0.4718 12 S1 -2.6681 -4.7429 -1.6932 S.o 1 <0> 1.4375 13 O3 -1.4028 -4.5365 -2.3060 O.2 1 <0> -0.7850 14 C9 -2.7802 -6.4933 -1.5256 C.2 1 <0> -0.0952 15 N2 -1.7163 -7.3397 -1.4540 N.pl3 1 <0> -0.5646 16 H1 -0.7796 -7.0898 -1.4854 H 1 <0> 0.4315 17 C10 -2.2179 -8.6198 -1.3280 C.ar 1 <0> 0.1101 18 C11 -1.6397 -9.8765 -1.2136 C.ar 1 <0> -0.1491 19 C12 -2.4474 -10.9935 -1.1009 C.ar 1 <0> 0.1548 20 C13 -3.8334 -10.8619 -1.1018 C.ar 1 <0> -0.1906 21 C14 -4.4151 -9.6316 -1.2136 C.ar 1 <0> -0.0044 22 C15 -3.6169 -8.4902 -1.3286 C.ar 1 <0> 0.0091 23 N3 -3.8914 -7.1647 -1.4467 N.2 1 <0> -0.3910 24 O4 -1.8851 -12.2262 -0.9892 O.3 1 <0> -0.3149 25 C16 -2.7760 -13.3378 -0.8763 C.3 1 <0> 0.4131 26 F1 -3.5725 -13.1832 0.2634 F 1 <0> -0.1941 27 F2 -3.5922 -13.3984 -2.0109 F 1 <0> -0.1931 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1298 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0810 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0794 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1953 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.2236 33 H7 0.6638 -2.2490 1.8147 H 1 <0> 0.0650 34 H8 -0.3207 -3.7319 1.8158 H 1 <0> 0.0564 35 H9 1.3093 -3.7464 1.1009 H 1 <0> 0.1186 36 H10 -1.7487 -4.5611 0.5246 H 1 <0> 0.1453 37 H11 -3.5249 -4.4461 0.5372 H 1 <0> 0.1669 38 H12 -0.5648 -9.9815 -1.2130 H 1 <0> 0.1424 39 H13 -4.4544 -11.7412 -1.0136 H 1 <0> 0.1496 40 H14 -5.4912 -9.5406 -1.2129 H 1 <0> 0.1480 41 H15 -2.1991 -14.2590 -0.7941 H 1 <0> 0.1900 42 H16 -4.4817 -2.3614 0.0316 H 1 <0> 0.4560 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 33 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 2 25 12 14 1 26 14 23 2 27 14 15 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 38 1 34 19 20 ar 35 19 24 1 36 20 21 ar 37 20 39 1 38 21 22 ar 39 21 40 1 40 22 23 1 41 24 25 1 42 25 26 1 43 25 27 1 44 25 41 1 @MOLECULE ZINC04099200 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0036 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2621 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.2374 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2185 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1817 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4623 7 C5 -2.5196 -2.6368 0.0176 C.ar 1 <0> 0.1812 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0653 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.2947 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0180 11 C8 -2.6170 -4.1407 0.0172 C.3 1 <0> -0.4695 12 S1 -2.6681 -4.7429 -1.6932 S.o 1 <0> 1.4351 13 O3 -3.9049 -4.3746 -2.2882 O.2 1 <0> -0.7814 14 C9 -2.7802 -6.4933 -1.5256 C.2 1 <0> -0.0979 15 N2 -1.7163 -7.3397 -1.4540 N.pl3 1 <0> -0.5548 16 H1 -0.7796 -7.0898 -1.4854 H 1 <0> 0.4333 17 C10 -2.2179 -8.6198 -1.3280 C.ar 1 <0> 0.1129 18 C11 -1.6397 -9.8765 -1.2136 C.ar 1 <0> -0.1469 19 C12 -2.4474 -10.9935 -1.1009 C.ar 1 <0> 0.1544 20 C13 -3.8334 -10.8619 -1.1018 C.ar 1 <0> -0.1907 21 C14 -4.4151 -9.6316 -1.2136 C.ar 1 <0> -0.0060 22 C15 -3.6169 -8.4902 -1.3286 C.ar 1 <0> 0.0057 23 N3 -3.8914 -7.1647 -1.4467 N.2 1 <0> -0.4028 24 O4 -1.8852 -12.2262 -0.9892 O.3 1 <0> -0.3142 25 C16 -2.7760 -13.3378 -0.8763 C.3 1 <0> 0.4129 26 F1 -3.5725 -13.1832 0.2634 F 1 <0> -0.1944 27 F2 -3.5922 -13.3984 -2.0109 F 1 <0> -0.1934 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1307 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0807 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0788 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1958 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.2204 33 H7 0.6638 -2.2490 1.8147 H 1 <0> 0.0641 34 H8 -0.3207 -3.7319 1.8158 H 1 <0> 0.0591 35 H9 1.3093 -3.7464 1.1009 H 1 <0> 0.1233 36 H10 -1.7487 -4.5611 0.5246 H 1 <0> 0.1708 37 H11 -3.5249 -4.4461 0.5372 H 1 <0> 0.1409 38 H12 -0.5648 -9.9815 -1.2130 H 1 <0> 0.1459 39 H13 -4.4544 -11.7412 -1.0136 H 1 <0> 0.1488 40 H14 -5.4912 -9.5406 -1.2129 H 1 <0> 0.1441 41 H15 -2.1991 -14.2590 -0.7941 H 1 <0> 0.1903 42 H16 -4.4817 -2.3614 0.0316 H 1 <0> 0.4545 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 33 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 36 1 23 11 37 1 24 12 13 2 25 12 14 1 26 14 23 2 27 14 15 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 38 1 34 19 20 ar 35 19 24 1 36 20 21 ar 37 20 39 1 38 21 22 ar 39 21 40 1 40 22 23 1 41 24 25 1 42 25 26 1 43 25 27 1 44 25 41 1 @MOLECULE ZINC19850122 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3221 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2058 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5276 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6509 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5002 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6125 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4976 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8237 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2809 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1059 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> -0.1848 12 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0815 13 H2 6.2864 0.7214 0.9741 H 1 <0> 0.0875 14 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0888 15 H3 5.9566 3.0441 -0.9339 H 1 <0> 0.0939 16 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3311 17 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1425 18 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7643 19 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2890 20 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1008 21 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1097 22 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0979 23 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.3537 24 O7 9.9053 1.5317 -6.4420 O.2 1 <0> -1.1055 25 O8 8.0559 0.2365 -7.5679 O.3 1 <0> -1.1158 26 O9 8.0069 2.8117 -7.6231 O.3 1 <0> -1.0986 27 P3 8.6700 3.5505 -8.8906 P.3 1 <0> 2.2760 28 O10 9.0760 2.4977 -9.9460 O.2 1 <0> -1.1171 29 O11 7.6051 4.5723 -9.5339 O.3 1 <0> -0.9090 30 O12 9.9224 4.3317 -8.4342 O.3 1 <0> -1.1167 31 O13 6.6574 2.7129 1.4379 O.3 1 <0> -0.5509 32 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1506 33 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1725 34 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4096 35 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4098 36 H8 4.2766 2.5821 1.9942 H 1 <0> 0.0883 37 H9 4.0926 0.8265 1.6864 H 1 <0> 0.0931 38 H10 7.8006 1.3032 -1.0742 H 1 <0> 0.0737 39 H11 6.5461 0.0768 -1.3746 H 1 <0> 0.0623 40 H12 6.6942 2.6209 2.3999 H 1 <0> 0.3748 41 H13 7.9375 5.0536 -10.3039 H 1 <0> 0.3994 @BOND 1 1 7 1 2 1 2 2 3 1 32 1 4 2 3 1 5 2 33 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 36 1 19 11 37 1 20 12 13 1 21 12 14 1 22 12 31 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 26 27 1 38 27 28 2 39 27 29 1 40 27 30 1 41 29 41 1 42 31 40 1 @MOLECULE ZINC00075126 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0661 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1869 3 N1 0.0080 -0.7588 -1.0626 N.2 1 <0> -0.4889 4 C3 0.0275 -2.0475 -0.6911 C.2 1 <0> -0.0505 5 C4 0.0339 -2.0930 0.6548 C.2 1 <0> 0.0014 6 N2 0.0232 -0.7970 1.0950 N.pl3 1 <0> -0.4534 7 C5 0.0304 -0.3529 2.4910 C.3 1 <0> 0.1206 8 C6 -1.4059 -0.0982 2.9525 C.3 1 <0> -0.1509 9 H1 -1.8841 0.6077 2.2734 H 1 <0> 0.1102 10 C7 -1.3885 0.4885 4.3640 C.3 1 <0> -0.1025 11 C8 -2.8183 0.7509 4.8527 C.3 1 <0> -0.0640 12 C9 -3.5900 -0.5440 4.7622 C.2 1 <0> 0.1489 13 C10 -3.2525 -1.5391 3.8511 C.2 1 <0> -0.2766 14 C11 -4.1973 -2.6242 4.0575 C.ar 1 <0> -0.0486 15 C12 -4.3599 -3.8715 3.4560 C.ar 1 <0> -0.0694 16 C13 -5.3958 -4.6619 3.9235 C.ar 1 <0> -0.1332 17 C14 -6.2353 -4.2398 4.9399 C.ar 1 <0> -0.1059 18 C15 -6.0913 -3.0056 5.5500 C.ar 1 <0> -0.1184 19 C16 -5.0557 -2.1905 5.0985 C.ar 1 <0> 0.0708 20 N3 -4.6518 -0.9388 5.4840 N.pl3 1 <0> -0.4469 21 C17 -5.2885 -0.1432 6.5366 C.3 1 <0> 0.0636 22 C18 -2.1743 -1.4014 2.9445 C.2 1 <0> 0.4259 23 O1 -1.8781 -2.2996 2.1833 O.2 1 <0> -0.4545 24 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0774 25 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0878 26 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0677 27 H5 0.0365 -2.8993 -1.3550 H 1 <0> 0.1650 28 H6 0.0489 -2.9814 1.2688 H 1 <0> 0.1714 29 H7 0.4812 -1.1244 3.1154 H 1 <0> 0.0947 30 H8 0.6082 0.5674 2.5767 H 1 <0> 0.0991 31 H9 -0.8997 -0.2132 5.0399 H 1 <0> 0.0787 32 H10 -0.8320 1.4257 4.3579 H 1 <0> 0.0916 33 H11 -2.7965 1.0950 5.8867 H 1 <0> 0.0925 34 H12 -3.2899 1.5053 4.2230 H 1 <0> 0.0998 35 H13 -3.7083 -4.2053 2.6621 H 1 <0> 0.1378 36 H14 -5.5535 -5.6351 3.4825 H 1 <0> 0.1237 37 H15 -7.0290 -4.8948 5.2675 H 1 <0> 0.1251 38 H16 -6.7537 -2.6880 6.3417 H 1 <0> 0.1289 39 H17 -6.0755 0.4723 6.1009 H 1 <0> 0.0805 40 H18 -5.7197 -0.8087 7.2844 H 1 <0> 0.0898 41 H19 -4.5439 0.4986 7.0075 H 1 <0> 0.0898 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 6 1 6 2 3 2 7 3 4 1 8 4 5 2 9 4 27 1 10 5 6 1 11 5 28 1 12 6 7 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 22 1 18 8 10 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 20 1 26 12 13 2 27 13 14 1 28 13 22 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 35 1 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 19 ar 38 18 38 1 39 19 20 1 40 20 21 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 23 2 @MOLECULE ZINC08585026 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3139 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.2054 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5144 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7143 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5492 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6582 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4262 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5548 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5293 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3085 11 H2 4.1725 1.8815 -0.9191 H 1 <0> 0.1182 12 C6 4.4256 1.7847 1.2427 C.3 1 <0> 0.0387 13 H3 5.1768 1.0273 1.0189 H 1 <0> 0.0933 14 C7 5.1009 3.1224 1.6191 C.3 1 <0> 0.0445 15 H4 6.1860 3.0264 1.5813 H 1 <0> 0.0894 16 C8 4.6068 4.1094 0.5383 C.3 1 <0> 0.0873 17 H5 5.3305 4.1760 -0.2741 H 1 <0> 0.1033 18 O3 3.3663 3.5441 0.0587 O.3 1 <0> -0.3431 19 C9 4.3650 5.4911 1.1493 C.3 1 <0> 0.1500 20 O4 4.0217 6.4158 0.1152 O.3 1 <0> -0.7703 21 P1 3.6993 7.9676 0.3981 P.3 1 <0> 2.2981 22 O5 2.5728 8.0761 1.4499 O.2 1 <0> -1.1060 23 O6 4.9693 8.6688 0.9295 O.3 1 <0> -1.1071 24 O7 3.2274 8.6755 -0.9687 O.3 1 <0> -1.0896 25 P2 2.4932 10.0666 -1.3121 P.3 1 <0> 2.2768 26 O8 3.1406 11.2062 -0.4941 O.2 1 <0> -1.1133 27 O9 2.6462 10.3804 -2.8838 O.3 1 <0> -0.9098 28 O10 0.9947 9.9607 -0.9515 O.3 1 <0> -1.1126 29 O11 4.6819 3.5469 2.9177 O.3 1 <0> -0.5249 30 O12 3.5668 1.3406 2.2951 O.3 1 <0> -0.5339 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1737 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1912 33 H8 3.5489 5.4321 1.8695 H 1 <0> 0.0744 34 H9 5.2705 5.8292 1.6531 H 1 <0> 0.0722 35 H10 4.9153 2.9321 3.6267 H 1 <0> 0.3718 36 H11 4.0310 1.1154 3.1129 H 1 <0> 0.3784 37 H12 2.2266 11.2058 -3.1628 H 1 <0> 0.4053 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 27 37 1 37 29 35 1 38 30 36 1 @MOLECULE ZINC08585028 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3081 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1964 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5257 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6954 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5196 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6601 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4281 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5540 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5283 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3103 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1330 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> 0.0304 13 H3 4.2882 0.7817 1.5734 H 1 <0> 0.0992 14 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0511 15 H4 6.5730 1.5192 1.3614 H 1 <0> 0.0918 16 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0943 17 H5 6.2158 0.6434 -0.7666 H 1 <0> 0.1104 18 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3351 19 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1360 20 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7680 21 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2995 22 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1082 23 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1083 24 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0898 25 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.2774 26 O8 8.7812 3.1682 -7.1951 O.2 1 <0> -1.1135 27 O9 7.3156 1.1765 -7.9180 O.3 1 <0> -0.9094 28 O10 6.2928 3.4949 -7.4530 O.3 1 <0> -1.1136 29 O11 6.1543 3.5028 0.8880 O.3 1 <0> -0.5304 30 O12 4.0251 2.7071 2.3282 O.3 1 <0> -0.5455 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1725 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1821 33 H8 6.1480 3.5966 -1.5403 H 1 <0> 0.0680 34 H9 7.6330 2.6953 -1.1521 H 1 <0> 0.0668 35 H10 6.1088 3.8548 1.7875 H 1 <0> 0.3775 36 H11 4.5006 2.5565 3.1566 H 1 <0> 0.3845 37 H12 7.4346 1.3358 -8.8643 H 1 <0> 0.4049 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 27 37 1 37 29 35 1 38 30 36 1 @MOLECULE ZINC19364229 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0938 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1039 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0846 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1289 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1207 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1038 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1307 8 H1 4.4960 -0.0399 -0.3940 H 1 <0> 0.1535 9 C8 4.0438 -1.1746 1.3559 C.ar 1 <0> -0.1230 10 C9 3.4553 -2.3197 1.8594 C.ar 1 <0> -0.1076 11 C10 3.7599 -2.7490 3.1374 C.ar 1 <0> -0.0962 12 C11 4.6540 -2.0325 3.9128 C.ar 1 <0> -0.0164 13 C12 5.2427 -0.8866 3.4084 C.ar 1 <0> -0.0964 14 C13 4.9415 -0.4614 2.1282 C.ar 1 <0> -0.0716 15 Cl1 5.0367 -2.5708 5.5182 Cl 1 <0> -0.0442 16 N1 3.6112 -1.8677 -0.9326 N.4 1 <0> -0.3824 17 C14 4.8926 -2.5855 -0.9481 C.3 1 <0> -0.0053 18 C15 4.7832 -3.8052 -1.8657 C.3 1 <0> 0.0318 19 N2 4.4330 -3.3636 -3.2231 N.3 1 <0> -0.5227 20 C16 3.1643 -2.6216 -3.2195 C.3 1 <0> 0.0268 21 C17 3.2871 -1.4117 -2.2908 C.3 1 <0> -0.0033 22 C18 4.3739 -4.5029 -4.1485 C.3 1 <0> 0.0634 23 C19 4.2557 -3.9880 -5.5844 C.3 1 <0> 0.0513 24 O1 5.4449 -3.2774 -5.9351 O.3 1 <0> -0.3439 25 C20 5.4375 -2.7520 -7.2639 C.3 1 <0> -0.0031 26 C21 6.7324 -2.0264 -7.5244 C.2 1 <0> 0.4973 27 O2 7.5828 -1.9651 -6.6529 O.co2 1 <0> -0.6762 28 O3 6.9297 -1.5009 -8.6067 O.co2 1 <0> -0.6917 29 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1345 30 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1368 31 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1349 32 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1142 33 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1340 34 H7 2.7571 -2.8788 1.2541 H 1 <0> 0.1242 35 H8 3.2998 -3.6435 3.5307 H 1 <0> 0.1450 36 H9 5.9405 -0.3266 4.0133 H 1 <0> 0.1476 37 H10 5.4046 0.4305 1.7325 H 1 <0> 0.1449 38 H11 5.6758 -1.9229 -1.3163 H 1 <0> 0.1445 39 H12 5.1384 -2.9120 0.0624 H 1 <0> 0.1326 40 H13 5.7385 -4.3296 -1.8890 H 1 <0> 0.1260 41 H14 4.0094 -4.4747 -1.4901 H 1 <0> 0.0529 42 H15 2.9384 -2.2826 -4.2306 H 1 <0> 0.1263 43 H16 2.3638 -3.2716 -2.8662 H 1 <0> 0.0536 44 H17 2.3425 -0.8679 -2.2757 H 1 <0> 0.1338 45 H18 4.0785 -0.7551 -2.6521 H 1 <0> 0.1444 46 H19 5.2814 -5.0987 -4.0497 H 1 <0> 0.0976 47 H20 3.5069 -5.1194 -3.9110 H 1 <0> 0.0530 48 H21 4.1227 -4.8308 -6.2628 H 1 <0> 0.0514 49 H22 3.3975 -3.3205 -5.6616 H 1 <0> 0.0377 50 H23 5.3290 -3.5690 -7.9771 H 1 <0> 0.0441 51 H24 4.6038 -2.0588 -7.3759 H 1 <0> 0.0411 52 H25 2.8844 -2.4849 -0.6028 H 1 <0> 0.4098 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 35 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 36 1 26 14 37 1 27 16 21 1 28 16 17 1 29 16 52 1 30 17 18 1 31 17 38 1 32 17 39 1 33 18 19 1 34 18 40 1 35 18 41 1 36 19 20 1 37 19 22 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 25 26 1 51 25 50 1 52 25 51 1 53 26 27 2 54 26 28 1 @MOLECULE ZINC08585030 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3081 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1934 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5304 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6943 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5114 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6605 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4269 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5532 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5267 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3124 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1176 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> 0.0333 13 H3 3.7751 1.6965 2.1205 H 1 <0> 0.0893 14 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0489 15 H4 6.3116 2.8605 0.9593 H 1 <0> 0.0938 16 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0877 17 H5 5.2100 4.4516 -0.2711 H 1 <0> 0.1040 18 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3428 19 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1466 20 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7697 21 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2981 22 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.1068 23 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1069 24 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0896 25 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.2767 26 O8 2.1867 11.0250 1.1179 O.2 1 <0> -1.1134 27 O9 1.4932 10.5915 -1.3252 O.3 1 <0> -0.9097 28 O10 0.1601 9.5991 0.6434 O.3 1 <0> -1.1126 29 O11 5.4391 3.4472 2.7516 O.3 1 <0> -0.5362 30 O12 5.2144 0.6224 1.0663 O.3 1 <0> -0.5232 31 H6 -0.9555 1.9460 0.0261 H 1 <0> 0.1754 32 H7 1.1584 3.1644 0.0076 H 1 <0> 0.1937 33 H8 3.5619 5.0287 2.2345 H 1 <0> 0.0671 34 H9 5.1840 5.6939 1.9269 H 1 <0> 0.0771 35 H10 5.8440 2.7789 3.3212 H 1 <0> 0.3776 36 H11 5.7472 0.3800 1.8360 H 1 <0> 0.3757 37 H12 0.9483 11.3877 -1.3906 H 1 <0> 0.4053 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 27 37 1 37 29 35 1 38 30 36 1 @MOLECULE ZINC08585032 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0788 -0.5023 -0.6168 C.2 1 <0> -0.3084 2 C2 2.2495 0.1705 -0.6244 C.2 1 <0> 0.1897 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5257 4 C3 1.2603 1.9279 0.5965 C.2 1 <0> 0.7141 5 O1 1.3571 3.0141 1.1343 O.2 1 <0> -0.5481 6 N2 0.0812 1.2792 0.6188 N.am 1 <0> -0.6590 7 H1 -0.6826 1.6806 1.0620 H 1 <0> 0.4257 8 C4 -0.0425 0.0738 0.0275 C.2 1 <0> 0.5555 9 O2 -1.1090 -0.5139 0.0472 O.2 1 <0> -0.5298 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3022 11 H2 3.4209 3.1806 -0.2039 H 1 <0> 0.1448 12 C6 4.3213 1.9395 1.3304 C.3 1 <0> 0.0414 13 H3 4.5353 2.9080 1.7823 H 1 <0> 0.0964 14 C7 5.6366 1.2090 0.9659 C.3 1 <0> 0.0476 15 H4 5.8677 0.4354 1.6981 H 1 <0> 0.0934 16 C8 5.2903 0.5833 -0.4092 C.3 1 <0> 0.0701 17 H5 4.7320 -0.3438 -0.2794 H 1 <0> 0.1007 18 O3 4.4657 1.5909 -1.0413 O.3 1 <0> -0.3233 19 C9 6.5614 0.3354 -1.2238 C.3 1 <0> 0.1468 20 O4 6.2261 -0.3463 -2.4342 O.3 1 <0> -0.7702 21 P1 7.3222 -0.7690 -3.5351 P.3 1 <0> 2.2979 22 O5 8.1282 0.4773 -3.9642 O.2 1 <0> -1.1056 23 O6 8.2806 -1.8193 -2.9307 O.3 1 <0> -1.1060 24 O7 6.5795 -1.3958 -4.8187 O.3 1 <0> -1.0893 25 P2 7.0358 -1.7159 -6.3291 P.3 1 <0> 2.2770 26 O8 8.4201 -2.4018 -6.3146 O.2 1 <0> -1.1132 27 O9 5.9593 -2.6945 -7.0190 O.3 1 <0> -0.9095 28 O10 7.1222 -0.3983 -7.1312 O.3 1 <0> -1.1128 29 O11 6.7184 2.1352 0.8476 O.3 1 <0> -0.5319 30 O12 3.5306 1.1408 2.2131 O.3 1 <0> -0.5452 31 H6 0.9978 -1.4649 -1.0996 H 1 <0> 0.1722 32 H7 3.1157 -0.2534 -1.1107 H 1 <0> 0.1847 33 H8 7.0319 1.2892 -1.4624 H 1 <0> 0.0777 34 H9 7.2522 -0.2752 -0.6424 H 1 <0> 0.0716 35 H10 6.9134 2.6183 1.6622 H 1 <0> 0.3783 36 H11 3.9349 0.9940 3.0791 H 1 <0> 0.3850 37 H12 6.1707 -2.9300 -7.9327 H 1 <0> 0.4053 @BOND 1 1 8 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 32 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 30 1 19 14 15 1 20 14 16 1 21 14 29 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 33 1 27 19 34 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 24 25 1 33 25 26 2 34 25 27 1 35 25 28 1 36 27 37 1 37 29 35 1 38 30 36 1 @MOLECULE ZINC19364229 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.5912 1.7379 -2.0312 C.ar 1 <0> -0.1201 2 C2 6.6450 1.5865 -0.6583 C.ar 1 <0> -0.1210 3 C3 5.7129 0.7954 -0.0131 C.ar 1 <0> -0.1114 4 C4 4.7267 0.1561 -0.7408 C.ar 1 <0> -0.0735 5 C5 4.6724 0.3082 -2.1137 C.ar 1 <0> -0.0888 6 C6 5.6053 1.0982 -2.7590 C.ar 1 <0> -0.1250 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1625 8 H1 4.0570 -0.9251 0.9729 H 1 <0> 0.0613 9 C8 2.3931 0.0205 0.0286 C.ar 1 <0> -0.0653 10 C9 1.6019 0.1210 -1.1005 C.ar 1 <0> -0.0767 11 C10 0.3930 0.7882 -1.0405 C.ar 1 <0> -0.1145 12 C11 -0.0253 1.3555 0.1500 C.ar 1 <0> -0.0345 13 C12 0.7669 1.2545 1.2798 C.ar 1 <0> -0.1109 14 C13 1.9731 0.5822 1.2199 C.ar 1 <0> -0.0996 15 Cl1 -1.5434 2.1941 0.2261 Cl 1 <0> -0.0764 16 N1 3.5400 -1.9641 -0.7783 N.3 1 <0> -0.5277 17 C14 2.5171 -2.8110 -0.1492 C.3 1 <0> 0.0560 18 C15 2.3125 -4.0714 -0.9930 C.3 1 <0> 0.0629 19 N2 3.5884 -4.7911 -1.1110 N.3 1 <0> -0.5250 20 C16 4.6113 -3.9442 -1.7402 C.3 1 <0> 0.0598 21 C17 4.8158 -2.6838 -0.8963 C.3 1 <0> 0.0581 22 C18 3.4172 -6.0481 -1.8518 C.3 1 <0> 0.0645 23 C19 4.6945 -6.8831 -1.7415 C.3 1 <0> 0.0561 24 O1 4.8943 -7.2705 -0.3807 O.3 1 <0> -0.3413 25 C20 6.0670 -8.0586 -0.1669 C.3 1 <0> -0.0020 26 C21 6.1776 -8.4084 1.2947 C.2 1 <0> 0.4980 27 O2 5.3307 -8.0190 2.0806 O.co2 1 <0> -0.6734 28 O3 7.1140 -9.0809 1.6914 O.co2 1 <0> -0.7012 29 H2 7.3167 2.3596 -2.5348 H 1 <0> 0.1186 30 H3 7.4155 2.0860 -0.0897 H 1 <0> 0.1206 31 H4 5.7554 0.6766 1.0595 H 1 <0> 0.1199 32 H5 3.9021 -0.1915 -2.6823 H 1 <0> 0.1279 33 H6 5.5631 1.2168 -3.8317 H 1 <0> 0.1198 34 H7 1.9288 -0.3216 -2.0299 H 1 <0> 0.1384 35 H8 -0.2249 0.8670 -1.9228 H 1 <0> 0.1316 36 H9 0.4411 1.6975 2.2093 H 1 <0> 0.1322 37 H10 2.5894 0.4992 2.1028 H 1 <0> 0.1305 38 H11 2.8436 -3.0927 0.8519 H 1 <0> 0.0488 39 H12 1.5785 -2.2605 -0.0845 H 1 <0> 0.0791 40 H13 1.5751 -4.7148 -0.5130 H 1 <0> 0.0800 41 H14 1.9599 -3.7912 -1.9856 H 1 <0> 0.0361 42 H15 5.5498 -4.4947 -1.8049 H 1 <0> 0.0809 43 H16 4.2848 -3.6625 -2.7413 H 1 <0> 0.0361 44 H17 5.5532 -2.0404 -1.3764 H 1 <0> 0.0800 45 H18 5.1684 -2.9640 0.0963 H 1 <0> 0.0488 46 H19 2.5807 -6.6064 -1.4315 H 1 <0> 0.0829 47 H20 3.2166 -5.8275 -2.9002 H 1 <0> 0.0407 48 H21 4.6011 -7.7737 -2.3629 H 1 <0> 0.0405 49 H22 5.5454 -6.2917 -2.0797 H 1 <0> 0.0376 50 H23 6.0021 -8.9737 -0.7556 H 1 <0> 0.0389 51 H24 6.9464 -7.4917 -0.4724 H 1 <0> 0.0392 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 35 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 36 1 26 14 37 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 38 1 31 17 39 1 32 18 19 1 33 18 40 1 34 18 41 1 35 19 20 1 36 19 22 1 37 20 21 1 38 20 42 1 39 20 43 1 40 21 44 1 41 21 45 1 42 22 23 1 43 22 46 1 44 22 47 1 45 23 24 1 46 23 48 1 47 23 49 1 48 24 25 1 49 25 26 1 50 25 50 1 51 25 51 1 52 26 27 2 53 26 28 1 @MOLECULE ZINC19364230 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2441 2.1500 1.0851 C.ar 1 <0> -0.0940 2 C2 1.4939 2.7339 0.9954 C.ar 1 <0> -0.1039 3 C3 2.6102 1.9476 0.7797 C.ar 1 <0> -0.0846 4 C4 2.4768 0.5775 0.6541 C.ar 1 <0> -0.1285 5 C5 1.2272 -0.0065 0.7448 C.ar 1 <0> -0.1206 6 C6 0.1107 0.7799 0.9591 C.ar 1 <0> -0.1037 7 C7 3.6937 -0.2796 0.4180 C.3 1 <0> 0.1307 8 H1 4.5870 0.2661 0.7221 H 1 <0> 0.1535 9 C8 3.7893 -0.6237 -1.0461 C.ar 1 <0> -0.1238 10 C9 3.0093 -1.6378 -1.5698 C.ar 1 <0> -0.1073 11 C10 3.0966 -1.9539 -2.9125 C.ar 1 <0> -0.0965 12 C11 3.9647 -1.2552 -3.7324 C.ar 1 <0> -0.0162 13 C12 4.7451 -0.2404 -3.2076 C.ar 1 <0> -0.0966 14 C13 4.6528 0.0786 -1.8660 C.ar 1 <0> -0.0713 15 Cl1 4.0752 -1.6520 -5.4188 Cl 1 <0> -0.0441 16 N1 3.5828 -1.5149 1.2052 N.4 1 <0> -0.3822 17 C14 4.7682 -2.3508 0.9734 C.3 1 <0> -0.0048 18 C15 4.6444 -3.6462 1.7786 C.3 1 <0> 0.0283 19 N2 4.5238 -3.3221 3.2071 N.3 1 <0> -0.5233 20 C16 3.3552 -2.4648 3.4511 C.3 1 <0> 0.0328 21 C17 3.4897 -1.1792 2.6321 C.3 1 <0> -0.0043 22 C18 4.4596 -4.5437 4.0205 C.3 1 <0> 0.0631 23 C19 5.8560 -5.1599 4.1264 C.3 1 <0> 0.0542 24 O1 6.7168 -4.2694 4.8391 O.3 1 <0> -0.3446 25 C20 8.0526 -4.7525 4.9947 C.3 1 <0> -0.0026 26 C21 8.8678 -3.7391 5.7561 C.2 1 <0> 0.4976 27 O2 8.3525 -2.6996 6.1308 O.co2 1 <0> -0.6771 28 O3 10.0425 -3.9589 5.9975 O.co2 1 <0> -0.6919 29 H2 -0.6275 2.7638 1.2581 H 1 <0> 0.1344 30 H3 1.5981 3.8043 1.0935 H 1 <0> 0.1367 31 H4 3.5866 2.4039 0.7089 H 1 <0> 0.1349 32 H5 1.1229 -1.0769 0.6464 H 1 <0> 0.1143 33 H6 -0.8657 0.3237 1.0295 H 1 <0> 0.1340 34 H7 2.3319 -2.1834 -0.9296 H 1 <0> 0.1243 35 H8 2.4874 -2.7464 -3.3215 H 1 <0> 0.1450 36 H9 5.4232 0.3052 -3.8471 H 1 <0> 0.1477 37 H10 5.2584 0.8739 -1.4572 H 1 <0> 0.1449 38 H11 4.8434 -2.5884 -0.0877 H 1 <0> 0.1324 39 H12 5.6609 -1.8108 1.2890 H 1 <0> 0.1444 40 H13 3.7592 -4.1931 1.4538 H 1 <0> 0.0539 41 H14 5.5307 -4.2601 1.6185 H 1 <0> 0.1241 42 H15 2.4488 -2.9923 3.1538 H 1 <0> 0.0527 43 H16 3.3011 -2.2168 4.5111 H 1 <0> 0.1270 44 H17 4.3889 -0.6452 2.9391 H 1 <0> 0.1444 45 H18 2.6171 -0.5481 2.8006 H 1 <0> 0.1340 46 H19 4.0944 -4.2975 5.0176 H 1 <0> 0.0952 47 H20 3.7822 -5.2573 3.5514 H 1 <0> 0.0552 48 H21 5.7947 -6.1094 4.6584 H 1 <0> 0.0501 49 H22 6.2554 -5.3288 3.1264 H 1 <0> 0.0374 50 H23 8.0370 -5.6934 5.5446 H 1 <0> 0.0436 51 H24 8.4977 -4.9129 4.0127 H 1 <0> 0.0414 52 H25 2.7557 -2.0196 0.9239 H 1 <0> 0.4098 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 35 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 36 1 26 14 37 1 27 16 21 1 28 16 17 1 29 16 52 1 30 17 18 1 31 17 38 1 32 17 39 1 33 18 19 1 34 18 40 1 35 18 41 1 36 19 20 1 37 19 22 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 25 26 1 51 25 50 1 52 25 51 1 53 26 27 2 54 26 28 1 @MOLECULE ZINC19364230 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.2854 1.9516 1.2585 C.ar 1 <0> -0.1202 2 C2 7.2598 1.6346 -0.0868 C.ar 1 <0> -0.1212 3 C3 6.3151 0.7488 -0.5704 C.ar 1 <0> -0.1114 4 C4 5.3962 0.1798 0.2914 C.ar 1 <0> -0.0728 5 C5 5.4223 0.4961 1.6368 C.ar 1 <0> -0.0883 6 C6 6.3662 1.3829 2.1202 C.ar 1 <0> -0.1250 7 C7 4.3657 -0.7851 -0.2359 C.3 1 <0> 0.1624 8 H1 4.6445 -1.1010 -1.2412 H 1 <0> 0.0613 9 C8 3.0194 -0.1092 -0.2771 C.ar 1 <0> -0.0658 10 C9 2.3144 0.0986 0.8938 C.ar 1 <0> -0.0773 11 C10 1.0796 0.7184 0.8566 C.ar 1 <0> -0.1145 12 C11 0.5491 1.1310 -0.3527 C.ar 1 <0> -0.0345 13 C12 1.2551 0.9228 -1.5242 C.ar 1 <0> -0.1106 14 C13 2.4923 0.3079 -1.4851 C.ar 1 <0> -0.0995 15 Cl1 -1.0020 1.9091 -0.4002 Cl 1 <0> -0.0762 16 N1 4.2976 -1.9587 0.6450 N.3 1 <0> -0.5274 17 C14 3.2491 -2.8887 0.2032 C.3 1 <0> 0.0562 18 C15 3.1570 -4.0554 1.1895 C.3 1 <0> 0.0610 19 N2 4.4591 -4.7323 1.2664 N.3 1 <0> -0.5251 20 C16 5.5077 -3.8023 1.7083 C.3 1 <0> 0.0638 21 C17 5.5997 -2.6356 0.7219 C.3 1 <0> 0.0577 22 C18 4.3911 -5.9059 2.1473 C.3 1 <0> 0.0640 23 C19 3.6793 -7.0487 1.4204 C.3 1 <0> 0.0590 24 O1 4.4519 -7.4458 0.2857 O.3 1 <0> -0.3414 25 C20 3.8724 -8.5132 -0.4672 C.3 1 <0> -0.0018 26 C21 4.7661 -8.8481 -1.6336 C.2 1 <0> 0.4982 27 O2 5.8030 -8.2299 -1.8042 O.co2 1 <0> -0.6738 28 O3 4.4521 -9.7371 -2.4065 O.co2 1 <0> -0.7014 29 H2 8.0263 2.6401 1.6370 H 1 <0> 0.1185 30 H3 7.9778 2.0792 -0.7601 H 1 <0> 0.1205 31 H4 6.2947 0.5017 -1.6215 H 1 <0> 0.1200 32 H5 4.7042 0.0517 2.3101 H 1 <0> 0.1276 33 H6 6.3863 1.6303 3.1713 H 1 <0> 0.1197 34 H7 2.7285 -0.2239 1.8377 H 1 <0> 0.1383 35 H8 0.5288 0.8803 1.7714 H 1 <0> 0.1316 36 H9 0.8413 1.2444 -2.4685 H 1 <0> 0.1324 37 H10 3.0456 0.1496 -2.3990 H 1 <0> 0.1306 38 H11 2.2925 -2.3674 0.1662 H 1 <0> 0.0788 39 H12 3.4947 -3.2693 -0.7883 H 1 <0> 0.0486 40 H13 2.8847 -3.6777 2.1751 H 1 <0> 0.0365 41 H14 2.3998 -4.7612 0.8482 H 1 <0> 0.0783 42 H15 5.2620 -3.4218 2.6997 H 1 <0> 0.0357 43 H16 6.4642 -4.3236 1.7452 H 1 <0> 0.0811 44 H17 5.8720 -3.0133 -0.2636 H 1 <0> 0.0492 45 H18 6.3569 -1.9298 1.0632 H 1 <0> 0.0800 46 H19 5.4005 -6.2184 2.4149 H 1 <0> 0.0809 47 H20 3.8383 -5.6502 3.0513 H 1 <0> 0.0431 48 H21 3.5664 -7.8954 2.0974 H 1 <0> 0.0396 49 H22 2.6960 -6.7131 1.0910 H 1 <0> 0.0361 50 H23 3.7635 -9.3903 0.1706 H 1 <0> 0.0385 51 H24 2.8931 -8.2080 -0.8358 H 1 <0> 0.0391 @BOND 1 1 6 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 32 1 12 6 33 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 35 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 36 1 26 14 37 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 38 1 31 17 39 1 32 18 19 1 33 18 40 1 34 18 41 1 35 19 20 1 36 19 22 1 37 20 21 1 38 20 42 1 39 20 43 1 40 21 44 1 41 21 45 1 42 22 23 1 43 22 46 1 44 22 47 1 45 23 24 1 46 23 48 1 47 23 49 1 48 24 25 1 49 25 26 1 50 25 50 1 51 25 51 1 52 26 27 2 53 26 28 1 @MOLECULE ZINC13509110 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0606 -2.4292 -0.1121 C.3 1 <0> -0.0511 2 N1 0.6136 -1.9363 1.1975 N.4 1 <0> -0.2648 3 C2 -0.7256 -2.2743 1.3763 C.2 1 <0> -0.3308 4 C3 -1.6061 -1.4726 2.0332 C.2 1 <0> 0.5382 5 N2 -2.9064 -1.8784 2.1855 N.pl3 1 <0> -0.6423 6 H1 -3.5370 -1.3140 2.6596 H 1 <0> 0.4307 7 C4 -3.3153 -3.0713 1.6727 C.2 1 <0> 0.6766 8 N3 -2.4774 -3.8539 1.0274 N.2 1 <0> -0.6055 9 C5 -1.1944 -3.5023 0.8561 C.2 1 <0> 0.5669 10 O1 -0.4318 -4.2425 0.2516 O.2 1 <0> -0.5043 11 N4 -4.6182 -3.4628 1.8312 N.pl3 1 <0> -0.7999 12 N5 -1.2137 -0.2519 2.5402 N.pl3 1 <0> -0.7136 13 C6 0.2280 0.0473 2.5694 C.3 1 <0> 0.1058 14 C7 0.8239 -0.4877 1.2591 C.3 1 <0> -0.0106 15 H2 0.3301 -0.0110 0.4123 H 1 <0> 0.1518 16 C8 2.3231 -0.1854 1.2172 C.3 1 <0> 0.1143 17 N6 2.5283 1.2649 1.1894 N.pl3 1 <0> -0.7484 18 C9 3.8122 1.7831 1.0609 C.ar 1 <0> 0.2000 19 C10 4.9011 0.9223 0.9531 C.ar 1 <0> -0.1993 20 C11 6.1729 1.4321 0.8259 C.ar 1 <0> -0.0213 21 C12 6.3709 2.8158 0.8049 C.ar 1 <0> -0.1387 22 C13 5.2755 3.6774 0.9134 C.ar 1 <0> -0.0392 23 C14 4.0055 3.1615 1.0347 C.ar 1 <0> -0.1841 24 C15 7.7331 3.3655 0.6691 C.2 1 <0> 0.5487 25 O2 8.6851 2.6149 0.5752 O.2 1 <0> -0.5549 26 N7 7.9224 4.6998 0.6490 N.am 1 <0> -0.6741 27 C16 9.2752 5.2457 0.5141 C.3 1 <0> 0.0721 28 H3 9.8647 4.5994 -0.1361 H 1 <0> 0.0792 29 C17 9.2010 6.6484 -0.0924 C.3 1 <0> -0.0815 30 C18 8.6565 6.5588 -1.5195 C.3 1 <0> -0.1770 31 C19 8.5834 7.9403 -2.1169 C.2 1 <0> 0.4897 32 O3 8.9342 8.9071 -1.4620 O.co2 1 <0> -0.6953 33 O4 8.1734 8.0914 -3.2552 O.co2 1 <0> -0.7197 34 C20 9.9249 5.3193 1.8719 C.2 1 <0> 0.4957 35 O5 9.3145 4.9500 2.8606 O.co2 1 <0> -0.6997 36 O6 11.0609 5.7482 1.9817 O.co2 1 <0> -0.6955 37 H4 1.9774 -1.9149 -0.4004 H 1 <0> 0.1192 38 H5 1.2489 -3.5011 -0.0520 H 1 <0> 0.1573 39 H6 0.2871 -2.2374 -0.8558 H 1 <0> 0.1158 40 H7 -5.2419 -2.8915 2.3060 H 1 <0> 0.4203 41 H8 -4.9172 -4.3114 1.4687 H 1 <0> 0.4423 42 H9 -1.8652 0.3881 2.8670 H 1 <0> 0.4313 43 H10 0.3831 1.1241 2.6362 H 1 <0> 0.1446 44 H11 0.6940 -0.4502 3.4200 H 1 <0> 0.1130 45 H12 2.8029 -0.6033 2.1022 H 1 <0> 0.0866 46 H13 2.7588 -0.6312 0.3230 H 1 <0> 0.0943 47 H14 1.7685 1.8637 1.2606 H 1 <0> 0.4000 48 H15 4.7475 -0.1465 0.9697 H 1 <0> 0.1184 49 H16 7.0173 0.7639 0.7426 H 1 <0> 0.1380 50 H17 5.4253 4.7469 0.8978 H 1 <0> 0.1343 51 H18 3.1583 3.8267 1.1137 H 1 <0> 0.1242 52 H19 7.1630 5.2986 0.7239 H 1 <0> 0.3879 53 H20 8.5394 7.2704 0.5105 H 1 <0> 0.0551 54 H21 10.1975 7.0895 -0.1108 H 1 <0> 0.0809 55 H22 9.3181 5.9368 -2.1224 H 1 <0> 0.0527 56 H23 7.6599 6.1176 -1.5011 H 1 <0> 0.0479 57 H24 1.1623 -2.3789 1.9195 H 1 <0> 0.4177 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 14 1 6 2 3 1 7 2 57 1 8 3 9 1 9 3 4 2 10 4 5 1 11 4 12 1 12 5 6 1 13 5 7 1 14 7 8 2 15 7 11 1 16 8 9 1 17 9 10 2 18 11 40 1 19 11 41 1 20 12 13 1 21 12 42 1 22 13 14 1 23 13 43 1 24 13 44 1 25 14 15 1 26 14 16 1 27 16 17 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 47 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 19 48 1 36 20 21 ar 37 20 49 1 38 21 22 ar 39 21 24 1 40 22 23 ar 41 22 50 1 42 23 51 1 43 24 25 2 44 24 26 am 45 26 27 1 46 26 52 1 47 27 28 1 48 27 29 1 49 27 34 1 50 29 30 1 51 29 53 1 52 29 54 1 53 30 31 1 54 30 55 1 55 30 56 1 56 31 32 2 57 31 33 1 58 34 35 2 59 34 36 1 @MOLECULE ZINC00066039 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3734 0.0096 C.ar 1 <0> -0.1504 2 C2 1.1715 2.0887 0.0021 C.ar 1 <0> -0.0753 3 C3 2.3832 1.4333 -0.0129 C.ar 1 <0> -0.1443 4 C4 2.4235 0.0420 -0.0208 C.ar 1 <0> 0.1470 5 C5 1.2202 -0.6809 -0.0132 C.ar 1 <0> -0.1136 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0541 7 C7 1.5904 -2.1045 -0.0248 C.ar 1 <0> -0.0683 8 C8 0.8771 -3.3028 -0.0254 C.ar 1 <0> -0.1121 9 C9 1.5770 -4.4906 -0.0396 C.ar 1 <0> 0.0572 10 N1 2.8983 -4.5024 -0.0520 N.ar 1 <0> -0.4546 11 C10 3.6150 -3.3976 -0.0520 C.ar 1 <0> 0.0950 12 C11 2.9951 -2.1535 -0.0387 C.ar 1 <0> 0.0846 13 N2 3.4741 -0.8575 -0.0360 N.pl3 1 <0> -0.6069 14 H1 4.4129 -0.6134 -0.0440 H 1 <0> 0.4211 15 H2 -0.9603 1.8984 0.0259 H 1 <0> 0.1301 16 H3 1.1466 3.1684 0.0077 H 1 <0> 0.1323 17 H4 3.3028 1.9996 -0.0190 H 1 <0> 0.1270 18 H5 -0.9250 -0.5581 0.0082 H 1 <0> 0.1278 19 H6 -0.2028 -3.3005 -0.0146 H 1 <0> 0.1384 20 H7 1.0369 -5.4259 -0.0402 H 1 <0> 0.1615 21 H8 4.6932 -3.4586 -0.0621 H 1 <0> 0.1578 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 13 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 18 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 11 12 ar 21 11 21 1 22 12 13 1 23 13 14 1 @MOLECULE ZINC12502220 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3827 0.0096 C.ar 1 <0> -0.2072 2 C2 1.1849 2.0936 0.0020 C.ar 1 <0> 0.2795 3 C3 2.3946 1.4219 -0.0136 C.ar 1 <0> -0.2980 4 C4 2.4291 0.0306 -0.0219 C.ar 1 <0> 0.1894 5 C5 1.2319 -0.6950 -0.0139 C.ar 1 <0> -0.2309 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0856 7 C7 -1.2560 -0.7805 0.0093 C.2 1 <0> 0.3646 8 O1 -2.3324 -0.2207 0.0222 O.2 1 <0> -0.4527 9 C8 -1.1683 -2.2732 0.0000 C.2 1 <0> 0.3430 10 O2 -2.1834 -2.9458 0.0052 O.2 1 <0> -0.5618 11 C9 0.0849 -2.8927 -0.0152 C.2 1 <0> -0.5150 12 C10 1.2492 -2.1617 -0.0224 C.2 1 <0> 0.3772 13 O3 2.4354 -2.8084 -0.0380 O.3 1 <0> -0.6640 14 O4 3.6182 -0.6200 -0.0380 O.3 1 <0> -0.4837 15 O5 1.1663 3.4508 0.0094 O.3 1 <0> -0.7365 16 H1 -0.9584 1.9112 0.0260 H 1 <0> 0.1084 17 H2 3.3185 1.9813 -0.0198 H 1 <0> 0.1014 18 H3 0.1397 -3.9713 -0.0218 H 1 <0> 0.0984 19 H4 3.9725 -0.8137 0.8406 H 1 <0> 0.3737 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 12 1 11 5 6 ar 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 2 16 9 11 1 17 11 12 2 18 11 18 1 19 12 13 1 20 14 19 1 @MOLECULE ZINC00391913 14 15 0 0 0 SMALL USER_CHARGES 7H-purine @ATOM 1 C1 2.2839 1.4640 -0.0124 C.ar 1 <0> 0.2367 2 C2 2.3596 0.0799 -0.0201 C.ar 1 <0> -0.0490 3 C3 1.1615 -0.6628 -0.0126 C.ar 1 <0> 0.3035 4 C4 2.8091 -2.0721 -0.0360 C.cat 1 <0> 0.4237 5 N1 3.3808 -0.8461 -0.0349 N.pl3 1 <0> -0.5124 6 H1 4.3610 -0.6484 -0.0433 H 1 <0> 0.4812 7 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4850 8 C5 -0.0158 1.3108 0.0092 C.ar 1 <0> 0.3618 9 N3 1.0892 2.0346 0.0026 N.ar 1 <0> -0.4749 10 H2 3.1813 2.0648 -0.0180 H 1 <0> 0.2021 11 H3 3.3508 -3.0064 -0.0462 H 1 <0> 0.2846 12 H4 -0.9693 1.8178 0.0165 H 1 <0> 0.2343 13 N4 1.5087 -1.9648 -0.0230 N.pl3 1 <0> -0.4973 14 H5 0.8502 -2.7526 -0.0210 H 1 <0> 0.4906 @BOND 1 1 9 ar 2 1 2 ar 3 1 10 1 4 2 5 1 5 2 3 ar 6 3 7 ar 7 3 13 1 8 4 5 1 9 4 11 1 10 4 13 2 11 5 6 1 12 7 8 ar 13 8 9 ar 14 8 12 1 15 13 14 1 @MOLECULE ZINC13431062 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0388 -0.4907 -0.6036 C.2 1 <0> -0.3233 2 C2 2.2260 0.1604 -0.6189 C.2 1 <0> 0.2144 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5238 4 C3 1.2581 1.9244 0.5943 C.2 1 <0> 0.6746 5 O1 1.3664 3.0142 1.1315 O.2 1 <0> -0.5594 6 N2 0.0838 1.2963 0.6177 N.2 1 <0> -0.6258 7 C4 -0.0617 0.1105 0.0410 C.2 1 <0> 0.5065 8 N3 -1.2794 -0.5288 0.0716 N.pl3 1 <0> -0.8228 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2885 10 H1 3.4357 3.1524 -0.2050 H 1 <0> 0.1417 11 C6 4.3216 1.9013 1.3296 C.3 1 <0> 0.0456 12 H2 4.5473 2.8674 1.7811 H 1 <0> 0.0926 13 C7 5.6280 1.1550 0.9651 C.3 1 <0> 0.0476 14 H3 5.8501 0.3790 1.6976 H 1 <0> 0.0908 15 C8 5.2738 0.5329 -0.4096 C.3 1 <0> 0.0710 16 H4 4.7046 -0.3875 -0.2792 H 1 <0> 0.0977 17 O2 4.4612 1.5500 -1.0419 O.3 1 <0> -0.3267 18 C9 6.5417 0.2694 -1.2245 C.3 1 <0> 0.1464 19 O3 6.1979 -0.4087 -2.4345 O.3 1 <0> -0.7689 20 P1 7.2886 -0.8450 -3.5355 P.3 1 <0> 2.2888 21 O4 8.1094 0.3914 -3.9653 O.2 1 <0> -1.0979 22 O5 8.2346 -1.9064 -2.9309 O.3 1 <0> -1.1111 23 O6 6.5382 -1.4635 -4.8186 O.3 1 <0> -1.0981 24 P2 6.9902 -1.7897 -6.3290 P.3 1 <0> 2.3535 25 O7 7.9013 -0.6560 -6.8501 O.2 1 <0> -1.1049 26 O8 7.7639 -3.1267 -6.3576 O.3 1 <0> -1.1156 27 O9 5.6863 -1.9041 -7.2665 O.3 1 <0> -1.0985 28 P3 5.4503 -1.9023 -8.8591 P.3 1 <0> 2.2756 29 O10 6.4901 -2.8238 -9.5349 O.2 1 <0> -1.1169 30 O11 3.9672 -2.4390 -9.1825 O.3 1 <0> -0.9092 31 O12 5.6072 -0.4642 -9.4014 O.3 1 <0> -1.1162 32 O13 6.7207 2.0682 0.8461 O.3 1 <0> -0.5303 33 O14 3.5217 1.1125 2.2129 O.3 1 <0> -0.5419 34 H5 0.9353 -1.4536 -1.0816 H 1 <0> 0.1546 35 H6 3.0837 -0.2796 -1.1059 H 1 <0> 0.1817 36 H7 -1.3827 -1.3957 -0.3511 H 1 <0> 0.4131 37 H8 -2.0346 -0.1127 0.5158 H 1 <0> 0.4065 38 H9 7.0235 1.2174 -1.4636 H 1 <0> 0.0762 39 H10 7.2253 -0.3491 -0.6430 H 1 <0> 0.0689 40 H11 6.9218 2.5492 1.6605 H 1 <0> 0.3751 41 H12 3.9244 0.9613 3.0789 H 1 <0> 0.3802 42 H13 3.7553 -2.4649 -10.1256 H 1 <0> 0.3998 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 30 42 1 42 32 40 1 43 33 41 1 @MOLECULE ZINC13431061 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3241 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2193 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5299 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6536 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5217 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6261 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5054 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8212 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2980 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1130 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> 0.0398 12 H2 3.7727 1.6652 2.1200 H 1 <0> 0.0856 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0485 14 H3 6.3227 2.7983 0.9576 H 1 <0> 0.0913 15 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0874 16 H4 5.2399 4.4019 -0.2732 H 1 <0> 0.1020 17 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3454 18 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1468 19 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7681 20 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2897 21 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.0998 22 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1122 23 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0983 24 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.3539 25 O7 0.6870 9.9010 1.3427 O.2 1 <0> -1.1053 26 O8 2.5767 11.2148 0.3091 O.3 1 <0> -1.1160 27 O9 0.8503 10.0702 -1.2228 O.3 1 <0> -1.0985 28 P3 -0.4172 10.9363 -1.7078 P.3 1 <0> 2.2760 29 O10 -0.2397 12.4043 -1.2598 O.2 1 <0> -1.1172 30 O11 -0.5270 10.8746 -3.3128 O.3 1 <0> -0.9091 31 O12 -1.7058 10.3588 -1.0808 O.3 1 <0> -1.1165 32 O13 5.4577 3.3962 2.7499 O.3 1 <0> -0.5352 33 O14 5.1988 0.5735 1.0659 O.3 1 <0> -0.5197 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1581 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1908 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4141 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4067 38 H9 3.5994 4.9998 2.2325 H 1 <0> 0.0649 39 H10 5.2293 5.6454 1.9242 H 1 <0> 0.0746 40 H11 5.8547 2.7233 3.3197 H 1 <0> 0.3744 41 H12 5.7289 0.3251 1.8356 H 1 <0> 0.3709 42 H13 -1.2703 11.3755 -3.6758 H 1 <0> 0.3998 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 30 42 1 42 32 40 1 43 33 41 1 @MOLECULE ZINC03870125 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1159 -0.5799 -0.3795 C.2 1 <0> -0.2854 2 C2 2.2468 0.1389 -0.6006 C.2 1 <0> 0.1529 3 N1 2.2886 1.4664 -0.2293 N.am 1 <0> -0.4992 4 C3 1.2314 2.0613 0.3473 C.2 1 <0> 0.6853 5 O1 1.3101 3.2337 0.6598 O.2 1 <0> -0.4974 6 N2 0.0883 1.3956 0.5881 N.am 1 <0> -0.6628 7 H1 -0.6575 1.8540 1.0058 H 1 <0> 0.4201 8 C4 -0.0279 0.0939 0.2526 C.2 1 <0> 0.5508 9 O2 -1.0607 -0.5113 0.4690 O.2 1 <0> -0.5445 10 C5 3.5085 2.2417 -0.4678 C.3 1 <0> 0.3084 11 H2 3.9709 1.9407 -1.4078 H 1 <0> 0.1520 12 C6 4.5000 2.0577 0.7024 C.3 1 <0> 0.0414 13 H3 5.2546 1.3127 0.4501 H 1 <0> 0.1021 14 C7 5.1483 3.4505 0.8678 C.3 1 <0> 0.0453 15 H4 6.2234 3.3940 0.6972 H 1 <0> 0.0797 16 C8 4.4717 4.3112 -0.2221 C.3 1 <0> 0.0845 17 H5 5.0825 4.3294 -1.1247 H 1 <0> 0.0894 18 O3 3.2110 3.6549 -0.4837 O.3 1 <0> -0.3284 19 C9 4.2388 5.7337 0.2910 C.3 1 <0> 0.1609 20 O4 3.7207 6.5427 -0.7669 O.3 1 <0> -0.7586 21 P1 3.3579 8.1004 -0.5824 P.3 1 <0> 2.2159 22 O5 4.5920 8.8561 -0.0412 O.2 1 <0> -1.1150 23 O6 2.9277 8.7232 -2.0033 O.3 1 <0> -0.8968 24 O7 2.1883 8.2418 0.4172 O.3 1 <0> -1.1080 25 O8 4.8759 3.9784 2.1675 O.3 1 <0> -0.5314 26 O9 3.8051 1.6813 1.8930 O.3 1 <0> -0.5347 27 C10 3.4256 -0.4978 -1.2347 C.2 1 <0> 0.5343 28 O10 3.3470 -1.6400 -1.6622 O.co2 1 <0> -0.6476 29 O11 4.4760 0.1195 -1.3300 O.co2 1 <0> -0.6617 30 H6 1.0566 -1.6197 -0.6652 H 1 <0> 0.1703 31 H7 3.5246 5.7107 1.1140 H 1 <0> 0.0718 32 H8 5.1823 6.1529 0.6403 H 1 <0> 0.0640 33 H9 5.2281 3.4427 2.8914 H 1 <0> 0.3667 34 H10 4.3800 1.5524 2.6598 H 1 <0> 0.3655 35 H11 2.6949 9.6611 -1.9674 H 1 <0> 0.4101 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 23 35 1 33 25 33 1 34 26 34 1 35 27 28 2 36 27 29 1 @MOLECULE ZINC03870126 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0301 1.2607 0.6006 C.2 1 <0> -0.2892 2 C2 1.1794 1.9843 0.6098 C.2 1 <0> 0.1577 3 N1 2.3072 1.4711 0.0044 N.am 1 <0> -0.5120 4 C3 2.2897 0.2689 -0.5945 C.2 1 <0> 0.6806 5 O1 3.3060 -0.1466 -1.1168 O.2 1 <0> -0.5263 6 N2 1.1789 -0.4877 -0.6315 N.am 1 <0> -0.6634 7 H1 1.1988 -1.3518 -1.0717 H 1 <0> 0.4190 8 C4 0.0364 -0.0524 -0.0608 C.2 1 <0> 0.5489 9 O2 -0.9704 -0.7344 -0.0925 O.2 1 <0> -0.5410 10 C5 3.5470 2.2516 0.0142 C.3 1 <0> 0.3005 11 H2 3.3219 3.3181 0.0186 H 1 <0> 0.1764 12 C6 4.4076 1.8785 1.2475 C.3 1 <0> 0.0418 13 H3 4.3438 0.8119 1.4629 H 1 <0> 0.0675 14 C7 5.8256 2.2643 0.7451 C.3 1 <0> 0.0491 15 H4 6.5886 1.6593 1.2349 H 1 <0> 0.0782 16 C8 5.7420 1.9304 -0.7599 C.3 1 <0> 0.0971 17 H5 6.1838 0.9516 -0.9465 H 1 <0> 0.0967 18 O3 4.3556 1.9174 -1.1250 O.3 1 <0> -0.3382 19 C9 6.4820 2.9967 -1.5700 C.3 1 <0> 0.1410 20 O4 6.5002 2.6204 -2.9484 O.3 1 <0> -0.7566 21 P1 7.1979 3.5133 -4.0920 P.3 1 <0> 2.2141 22 O5 8.6709 3.7803 -3.7099 O.2 1 <0> -1.1146 23 O6 7.1417 2.7269 -5.4958 O.3 1 <0> -0.8967 24 O7 6.4484 4.8578 -4.2245 O.3 1 <0> -1.1080 25 O8 6.0758 3.6565 0.9482 O.3 1 <0> -0.5316 26 O9 4.0358 2.6542 2.3886 O.3 1 <0> -0.4926 27 C10 1.2210 3.3137 1.2640 C.2 1 <0> 0.5254 28 O10 0.1945 3.8115 1.7020 O.co2 1 <0> -0.6572 29 O11 2.2818 3.9119 1.3654 O.co2 1 <0> -0.6154 30 H6 -0.8653 1.6387 1.0716 H 1 <0> 0.1725 31 H7 5.9724 3.9542 -1.4614 H 1 <0> 0.0686 32 H8 7.5049 3.0861 -1.2042 H 1 <0> 0.0633 33 H9 6.0513 3.9293 1.8756 H 1 <0> 0.3793 34 H10 4.5483 2.4544 3.1840 H 1 <0> 0.3550 35 H11 7.5450 3.2071 -6.2320 H 1 <0> 0.4100 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 23 35 1 33 25 33 1 34 26 34 1 35 27 28 2 36 27 29 1 @MOLECULE ZINC03870127 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0399 -0.5181 -0.5432 C.2 1 <0> -0.2863 2 C2 2.2147 0.1516 -0.6681 C.2 1 <0> 0.1541 3 N1 2.3332 1.4165 -0.1317 N.am 1 <0> -0.5112 4 C3 1.3080 1.9981 0.5125 C.2 1 <0> 0.6736 5 O1 1.4545 3.1146 0.9710 O.2 1 <0> -0.5017 6 N2 0.1240 1.3792 0.6636 N.am 1 <0> -0.6628 7 H1 -0.5970 1.8264 1.1337 H 1 <0> 0.4215 8 C4 -0.0676 0.1399 0.1657 C.2 1 <0> 0.5490 9 O2 -1.1375 -0.4229 0.3006 O.2 1 <0> -0.5406 10 C5 3.6005 2.1390 -0.2664 C.3 1 <0> 0.2951 11 H2 4.0922 1.8776 -1.2035 H 1 <0> 0.1716 12 C6 4.5290 1.8419 0.9386 C.3 1 <0> 0.0398 13 H3 3.9548 1.7622 1.8617 H 1 <0> 0.0724 14 C7 5.4410 3.0926 0.9614 C.3 1 <0> 0.0494 15 H4 6.3859 2.8849 0.4592 H 1 <0> 0.0897 16 C8 4.6410 4.1576 0.1866 C.3 1 <0> 0.0889 17 H5 5.1880 4.4535 -0.7086 H 1 <0> 0.0890 18 O3 3.3843 3.5643 -0.1860 O.3 1 <0> -0.3324 19 C9 4.4018 5.3785 1.0771 C.3 1 <0> 0.1580 20 O4 3.7626 6.4053 0.3161 O.3 1 <0> -0.7572 21 P1 3.3600 7.8352 0.9369 P.3 1 <0> 2.2159 22 O5 4.6083 8.4935 1.5658 O.2 1 <0> -1.1152 23 O6 2.7832 8.7834 -0.2293 O.3 1 <0> -0.8969 24 O7 2.2789 7.6390 2.0231 O.3 1 <0> -1.1083 25 O8 5.6734 3.5176 2.3058 O.3 1 <0> -0.5460 26 O9 5.2939 0.6561 0.7127 O.3 1 <0> -0.5030 27 C10 3.3593 -0.4715 -1.3742 C.2 1 <0> 0.5308 28 O10 3.2461 -1.5900 -1.8533 O.co2 1 <0> -0.6563 29 O11 4.4163 0.1333 -1.4772 O.co2 1 <0> -0.6260 30 H6 0.9205 -1.5080 -0.9583 H 1 <0> 0.1723 31 H7 3.7644 5.0974 1.9155 H 1 <0> 0.0645 32 H8 5.3563 5.7462 1.4537 H 1 <0> 0.0682 33 H9 6.1235 2.8603 2.8539 H 1 <0> 0.3732 34 H10 5.8902 0.4285 1.4391 H 1 <0> 0.3570 35 H11 2.5198 9.6633 0.0733 H 1 <0> 0.4098 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 23 35 1 33 25 33 1 34 26 34 1 35 27 28 2 36 27 29 1 @MOLECULE ZINC03870128 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1339 1.2580 0.7625 C.2 1 <0> -0.2955 2 C2 1.3879 1.7595 0.9053 C.2 1 <0> 0.1730 3 N1 2.4136 1.2457 0.1401 N.am 1 <0> -0.5137 4 C3 2.1950 0.2586 -0.7442 C.2 1 <0> 0.6743 5 O1 3.1272 -0.1657 -1.3995 O.2 1 <0> -0.5094 6 N2 0.9734 -0.2734 -0.9241 N.am 1 <0> -0.6629 7 H1 0.8484 -0.9857 -1.5706 H 1 <0> 0.4191 8 C4 -0.0798 0.1775 -0.2115 C.2 1 <0> 0.5499 9 O2 -1.1864 -0.3016 -0.3718 O.2 1 <0> -0.5465 10 C5 3.7664 1.7867 0.2941 C.3 1 <0> 0.3134 11 H2 3.7393 2.8747 0.2335 H 1 <0> 0.1568 12 C6 4.3533 1.3519 1.6509 C.3 1 <0> 0.0610 13 H3 4.6600 2.2225 2.2306 H 1 <0> 0.1039 14 C7 5.5836 0.4911 1.2738 C.3 1 <0> 0.0312 15 H4 5.6563 -0.3862 1.9166 H 1 <0> 0.0778 16 C8 5.2587 0.0822 -0.1855 C.3 1 <0> 0.0927 17 H5 4.5748 -0.7664 -0.2031 H 1 <0> 0.1019 18 O3 4.6229 1.2611 -0.7337 O.3 1 <0> -0.3211 19 C9 6.5419 -0.2462 -0.9514 C.3 1 <0> 0.1592 20 O4 6.2085 -0.7307 -2.2538 O.3 1 <0> -0.7479 21 P1 7.3164 -1.1735 -3.3347 P.3 1 <0> 2.2168 22 O5 8.2438 -2.2418 -2.7137 O.2 1 <0> -1.1171 23 O6 6.5857 -1.7858 -4.6321 O.3 1 <0> -0.8951 24 O7 8.1535 0.0576 -3.7482 O.3 1 <0> -1.1116 25 O8 6.7840 1.2641 1.3323 O.3 1 <0> -0.5405 26 O9 3.4017 0.5758 2.3819 O.3 1 <0> -0.5405 27 C10 1.6515 2.8496 1.8745 C.2 1 <0> 0.5417 28 O10 0.7650 3.2260 2.6267 O.co2 1 <0> -0.6550 29 O11 2.7553 3.3719 1.9212 O.co2 1 <0> -0.6641 30 H6 -0.6854 1.6403 1.3532 H 1 <0> 0.1675 31 H7 7.1505 0.6533 -1.0431 H 1 <0> 0.0656 32 H8 7.1016 -1.0102 -0.4118 H 1 <0> 0.0598 33 H9 6.9813 1.6183 2.2102 H 1 <0> 0.3737 34 H10 3.7188 0.2753 3.2446 H 1 <0> 0.3726 35 H11 7.1938 -2.0744 -5.3265 H 1 <0> 0.4090 @BOND 1 1 8 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 27 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 18 1 15 10 12 1 16 12 13 1 17 12 14 1 18 12 26 1 19 14 15 1 20 14 16 1 21 14 25 1 22 16 17 1 23 16 18 1 24 16 19 1 25 19 20 1 26 19 31 1 27 19 32 1 28 20 21 1 29 21 22 2 30 21 23 1 31 21 24 1 32 23 35 1 33 25 33 1 34 26 34 1 35 27 28 2 36 27 29 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1110 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0805 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1216 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0512 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1196 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0454 7 H3 -1.0210 -2.3360 -0.9705 H 1 <0> 0.1361 8 C5 -2.8271 -2.5806 0.1397 C.2 1 <0> 0.3321 9 O1 -3.2001 -3.0480 1.1889 O.2 1 <0> -0.4266 10 C6 -3.7690 -2.5196 -1.0352 C.3 1 <0> 0.0221 11 O2 -5.0332 -3.0709 -0.6613 O.3 1 <0> -0.5568 12 O3 -0.6022 -2.6228 1.0323 O.3 1 <0> -0.5285 13 O4 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5445 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5422 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7526 16 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2119 17 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.1095 18 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8968 19 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1066 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0624 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0628 22 H6 -3.9013 -1.4819 -1.3413 H 1 <0> 0.0994 23 H7 -3.3535 -3.0927 -1.8641 H 1 <0> 0.0801 24 H8 -5.6905 -3.0642 -1.3706 H 1 <0> 0.3846 25 H9 -0.8988 -2.4162 1.9292 H 1 <0> 0.3846 26 H10 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3773 27 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3667 28 H12 3.5588 4.7031 0.1323 H 1 <0> 0.4148 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 28 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1110 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0767 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1177 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0523 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1192 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0588 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1241 8 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> 0.0110 9 H4 -3.4373 -2.2365 0.7384 H 1 <0> 0.1438 10 C6 -2.8306 -4.0941 -0.1193 C.2 1 <0> 0.3245 11 O1 -3.2734 -4.6987 -1.0662 O.2 1 <0> -0.4481 12 O2 -3.4384 -2.1121 -1.3239 O.3 1 <0> -0.5348 13 O3 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5441 14 O4 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5418 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5450 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7533 17 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2117 18 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.1090 19 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8969 20 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1077 21 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0599 22 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0631 23 H7 -2.4199 -4.6332 0.7216 H 1 <0> 0.1025 24 H8 -2.9678 -2.3867 -2.1228 H 1 <0> 0.3753 25 H9 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3753 26 H10 -1.9133 -0.1959 1.8244 H 1 <0> 0.3729 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3661 28 H12 3.5588 4.7031 0.1323 H 1 <0> 0.4145 @BOND 1 1 2 1 2 1 16 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 23 1 19 12 24 1 20 13 25 1 21 14 26 1 22 15 27 1 23 16 17 1 24 17 18 2 25 17 19 1 26 17 20 1 27 19 28 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1082 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0783 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1037 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0535 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1058 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0618 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1046 8 C5 -2.8394 -2.5916 -0.2362 C.3 1 <0> 0.0133 9 H4 -3.4256 -2.2408 0.6131 H 1 <0> 0.1301 10 C6 -2.8189 -4.0984 -0.2445 C.2 1 <0> 0.3191 11 O1 -3.2617 -4.7031 -1.1914 O.2 1 <0> -0.4503 12 O2 -3.4268 -2.1165 -1.4492 O.3 1 <0> -0.5209 13 O3 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5295 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5289 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5318 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7530 17 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2117 18 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.1099 19 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8970 20 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1072 21 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0676 22 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0547 23 H7 -2.4083 -4.6375 0.5964 H 1 <0> 0.1057 24 H8 -2.9561 -2.3911 -2.2480 H 1 <0> 0.3768 25 H9 -1.2915 -2.2632 1.8905 H 1 <0> 0.3765 26 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3749 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3675 28 H12 3.5588 4.7031 0.1323 H 1 <0> 0.4145 @BOND 1 1 2 1 2 1 16 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 2 18 10 23 1 19 12 24 1 20 13 25 1 21 14 26 1 22 15 27 1 23 16 17 1 24 17 18 2 25 17 19 1 26 17 20 1 27 19 28 1 @MOLECULE ZINC00404262 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1751 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5093 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5431 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7356 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1214 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.0525 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> -0.0289 8 C6 -2.4502 -4.9906 -1.0780 C.2 1 <0> -0.0136 9 N2 -2.4685 -6.2647 -0.6594 N.2 1 <0> -0.4934 10 C7 -2.5766 -6.2889 0.6409 C.2 1 <0> 0.1897 11 N3 -2.6252 -5.0181 1.0951 N.pl3 1 <0> -0.5667 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0936 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0896 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0885 15 H4 -2.0023 -0.2203 0.0200 H 1 <0> 0.4022 16 H5 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0749 17 H6 -0.6088 -2.5197 0.8844 H 1 <0> 0.0659 18 H7 -3.0815 -2.3367 0.9090 H 1 <0> 0.0776 19 H8 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0960 20 H9 -2.3690 -4.6605 -2.1032 H 1 <0> 0.1704 21 H10 -2.6166 -7.1780 1.2527 H 1 <0> 0.2100 22 H11 -2.7007 -4.7404 2.0214 H 1 <0> 0.4198 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 16 1 11 5 17 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 11 1 16 7 8 2 17 8 9 1 18 8 20 1 19 9 10 2 20 10 11 1 21 10 21 1 22 11 22 1 @MOLECULE ZINC38140940 91 92 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4926 0.2382 -1.0651 C.3 1 <0> -0.1434 2 C2 -2.8767 -1.1570 -0.9427 C.3 1 <0> -0.1255 3 C3 -3.7291 -2.1608 -1.7217 C.3 1 <0> -0.1446 4 C4 -1.4793 -1.1405 -1.5066 C.2 1 <0> 0.4017 5 O1 -1.3029 -0.8966 -2.6760 O.2 1 <0> -0.4160 6 C5 -0.2969 -1.4295 -0.6071 C.3 1 <0> -0.1970 7 C6 -0.3406 -2.8608 -0.1136 C.2 1 <0> 0.4045 8 C7 0.6118 -3.3117 0.9694 C.3 1 <0> -0.1820 9 C8 0.7511 -2.2330 2.0180 C.2 1 <0> 0.3729 10 O2 0.8223 -2.5365 3.1920 O.2 1 <0> -0.3842 11 C9 0.8015 -0.7767 1.6096 C.3 1 <0> -0.1351 12 C10 -0.3366 -0.5417 0.6281 C.2 1 <0> 0.3941 13 O3 -1.2010 0.2793 0.8144 O.2 1 <0> -0.3961 14 C11 2.1101 -0.4944 0.8689 C.3 1 <0> -0.0965 15 C12 2.2273 -1.2938 -0.4196 C.3 1 <0> -0.0907 16 H1 2.3985 -2.3459 -0.1887 H 1 <0> 0.0851 17 C13 1.0192 -1.1582 -1.3361 C.3 1 <0> -0.0185 18 C14 0.9865 0.2605 -1.9237 C.3 1 <0> -0.1661 19 C15 1.1638 -2.1522 -2.4994 C.3 1 <0> -0.1181 20 C16 1.3715 -3.5621 -1.9427 C.3 1 <0> -0.1441 21 C17 1.6631 -4.5117 -3.0759 C.2 1 <0> -0.1571 22 C18 2.7739 -5.2060 -3.0792 C.2 1 <0> -0.1322 23 C19 3.7639 -5.0493 -1.9538 C.3 1 <0> -0.1235 24 C20 3.0619 -6.1615 -4.2085 C.3 1 <0> -0.1181 25 C21 3.4690 -0.7966 -1.1847 C.3 1 <0> -0.0927 26 C22 4.7109 -1.1364 -0.4017 C.2 1 <0> -0.1724 27 C23 5.5708 -0.1963 -0.0969 C.2 1 <0> -0.1231 28 C24 5.3882 1.1971 -0.6411 C.3 1 <0> -0.1245 29 C25 6.7427 -0.5082 0.7978 C.3 1 <0> -0.1204 30 C26 0.6582 0.1383 2.8346 C.3 1 <0> -0.0634 31 C27 -0.6611 -0.1311 3.5112 C.2 1 <0> -0.1834 32 C28 -0.6959 -0.4124 4.7902 C.2 1 <0> -0.1042 33 C29 0.5884 -0.5549 5.5656 C.3 1 <0> -0.1215 34 C30 -2.0203 -0.5935 5.4861 C.3 1 <0> -0.1198 35 C31 0.0387 -4.5743 1.6348 C.3 1 <0> -0.0768 36 C32 1.0315 -5.1103 2.6338 C.2 1 <0> -0.1730 37 C33 0.6698 -5.3028 3.8781 C.2 1 <0> -0.0969 38 C34 -0.7454 -5.0099 4.3053 C.3 1 <0> -0.1196 39 C35 1.6688 -5.8172 4.8823 C.3 1 <0> -0.1173 40 O4 -1.1404 -3.6442 -0.5830 O.2 1 <0> -0.4146 41 H2 -2.9513 0.9320 -0.4219 H 1 <0> 0.0724 42 H3 -3.4267 0.5750 -2.0996 H 1 <0> 0.0620 43 H4 -4.5387 0.2015 -0.7609 H 1 <0> 0.0674 44 H5 -2.8415 -1.4479 0.1071 H 1 <0> 0.0805 45 H6 -3.7643 -1.8700 -2.7716 H 1 <0> 0.0647 46 H7 -3.2903 -3.1548 -1.6346 H 1 <0> 0.0681 47 H8 -4.7398 -2.1728 -1.3139 H 1 <0> 0.0673 48 H9 2.1797 0.5752 0.6489 H 1 <0> 0.0883 49 H10 2.9519 -0.7514 1.5257 H 1 <0> 0.0913 50 H11 0.8878 0.9860 -1.1162 H 1 <0> 0.0534 51 H12 1.9106 0.4487 -2.4703 H 1 <0> 0.0752 52 H13 0.1380 0.3536 -2.6015 H 1 <0> 0.0864 53 H14 0.2606 -2.1317 -3.1092 H 1 <0> 0.0901 54 H15 2.0217 -1.8731 -3.1112 H 1 <0> 0.0804 55 H16 2.2105 -3.5581 -1.2470 H 1 <0> 0.0781 56 H17 0.4694 -3.8837 -1.4222 H 1 <0> 0.0887 57 H18 0.9563 -4.6198 -3.8853 H 1 <0> 0.1079 58 H19 3.4697 -5.6864 -1.1198 H 1 <0> 0.0654 59 H20 4.7561 -5.3388 -2.2998 H 1 <0> 0.0618 60 H21 3.7818 -4.0093 -1.6279 H 1 <0> 0.0669 61 H22 3.6007 -5.6385 -4.9985 H 1 <0> 0.0661 62 H23 3.6699 -6.9875 -3.8394 H 1 <0> 0.0620 63 H24 2.1234 -6.5497 -4.6042 H 1 <0> 0.0615 64 H25 3.5115 -1.2793 -2.1610 H 1 <0> 0.0809 65 H26 3.4064 0.2837 -1.3159 H 1 <0> 0.0823 66 H27 4.8921 -2.1550 -0.0919 H 1 <0> 0.1079 67 H28 4.7546 1.7711 0.0351 H 1 <0> 0.0669 68 H29 6.3598 1.6832 -0.7288 H 1 <0> 0.0627 69 H30 4.9180 1.1450 -1.6230 H 1 <0> 0.0668 70 H31 7.5879 -0.8312 0.1901 H 1 <0> 0.0659 71 H32 7.0188 0.3843 1.3592 H 1 <0> 0.0638 72 H33 6.4688 -1.3034 1.4912 H 1 <0> 0.0620 73 H34 1.4716 -0.0593 3.5328 H 1 <0> 0.0927 74 H35 0.6974 1.1801 2.5166 H 1 <0> 0.0854 75 H36 -1.5779 -0.0923 2.9417 H 1 <0> 0.1117 76 H37 0.9272 0.4286 5.8913 H 1 <0> 0.0615 77 H38 0.4185 -1.1875 6.4368 H 1 <0> 0.0587 78 H39 1.3483 -1.0088 4.9296 H 1 <0> 0.0769 79 H40 -2.3181 -1.6408 5.4338 H 1 <0> 0.0652 80 H41 -1.9262 -0.2943 6.5300 H 1 <0> 0.0632 81 H42 -2.7747 0.0235 4.9979 H 1 <0> 0.0611 82 H43 -0.8919 -4.3256 2.1450 H 1 <0> 0.0825 83 H44 -0.1550 -5.3301 0.8737 H 1 <0> 0.0913 84 H45 2.0412 -5.3358 2.3240 H 1 <0> 0.1072 85 H46 -1.3606 -5.8975 4.1578 H 1 <0> 0.0635 86 H47 -0.7565 -4.7311 5.3590 H 1 <0> 0.0608 87 H48 -1.1427 -4.1891 3.7081 H 1 <0> 0.0657 88 H49 2.1782 -4.9757 5.3518 H 1 <0> 0.0682 89 H50 1.1510 -6.3996 5.6444 H 1 <0> 0.0608 90 H51 2.3998 -6.4484 4.3769 H 1 <0> 0.0602 91 H52 1.5807 -3.5651 0.5480 H 1 <0> 0.1527 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 44 1 8 3 45 1 9 3 46 1 10 3 47 1 11 4 5 2 12 4 6 1 13 6 12 1 14 6 17 1 15 6 7 1 16 7 8 1 17 7 40 2 18 8 9 1 19 8 35 1 20 8 91 1 21 9 10 2 22 9 11 1 23 11 12 1 24 11 14 1 25 11 30 1 26 12 13 2 27 14 15 1 28 14 48 1 29 14 49 1 30 15 16 1 31 15 17 1 32 15 25 1 33 17 18 1 34 17 19 1 35 18 50 1 36 18 51 1 37 18 52 1 38 19 20 1 39 19 53 1 40 19 54 1 41 20 21 1 42 20 55 1 43 20 56 1 44 21 22 2 45 21 57 1 46 22 23 1 47 22 24 1 48 23 58 1 49 23 59 1 50 23 60 1 51 24 61 1 52 24 62 1 53 24 63 1 54 25 26 1 55 25 64 1 56 25 65 1 57 26 27 2 58 26 66 1 59 27 28 1 60 27 29 1 61 28 67 1 62 28 68 1 63 28 69 1 64 29 70 1 65 29 71 1 66 29 72 1 67 30 31 1 68 30 73 1 69 30 74 1 70 31 32 2 71 31 75 1 72 32 33 1 73 32 34 1 74 33 76 1 75 33 77 1 76 33 78 1 77 34 79 1 78 34 80 1 79 34 81 1 80 35 36 1 81 35 82 1 82 35 83 1 83 36 37 2 84 36 84 1 85 37 38 1 86 37 39 1 87 38 85 1 88 38 86 1 89 38 87 1 90 39 88 1 91 39 89 1 92 39 90 1 @MOLECULE ZINC12502855 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0691 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0627 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1466 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0717 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.0904 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.2010 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0811 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1086 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0865 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0472 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5416 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5307 13 O3 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7403 14 P1 1.2945 5.9732 -2.3970 P.3 1 <0> 2.1984 15 O4 0.6974 5.5523 -3.7583 O.2 1 <0> -1.1063 16 O5 0.9746 7.5280 -2.1282 O.3 1 <0> -0.8976 17 O6 2.8244 5.7582 -2.4171 O.3 1 <0> -1.0990 18 O7 -1.4423 3.5833 -0.0474 O.3 1 <0> -0.5443 19 O8 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.7404 20 P2 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.1248 21 O9 -2.5140 0.8835 -3.7719 O.2 1 <0> -1.1825 22 O10 -1.9334 -1.2024 -2.4091 O.3 1 <0> -1.1898 23 O11 -4.2171 -0.0845 -2.1265 O.3 1 <0> -1.1713 24 O12 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5179 25 H5 -1.3006 3.4836 -2.1062 H 1 <0> 0.0711 26 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0529 27 H7 2.1422 0.1915 -1.2503 H 1 <0> 0.3740 28 H8 3.2717 3.3575 0.7539 H 1 <0> 0.3516 29 H9 -2.3593 3.2851 0.0259 H 1 <0> 0.3750 30 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3444 31 H11 1.3379 8.1255 -2.7961 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 16 31 1 26 18 29 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 24 30 1 @MOLECULE ZINC59207354 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3759 0.0096 C.ar 1 <0> -0.0992 2 C2 1.1710 2.0932 0.0021 C.ar 1 <0> -0.0936 3 C3 2.3866 1.4456 -0.0130 C.ar 1 <0> -0.0559 4 C4 2.4319 0.0476 -0.0210 C.ar 1 <0> 0.0597 5 C5 1.2186 -0.6754 -0.0132 C.ar 1 <0> -0.1448 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0744 7 C7 1.6151 -2.0952 -0.0252 C.2 1 <0> -0.0291 8 C8 0.7758 -3.2145 -0.0233 C.2 1 <0> 0.0906 9 N1 -0.5758 -3.2500 -0.0159 N.pl3 1 <0> -0.4562 10 C9 -1.2681 -4.3216 -0.0151 C.2 1 <0> 0.2826 11 C10 -0.4805 -5.6257 -0.0236 C.3 1 <0> -0.1000 12 S1 1.2316 -4.9442 -0.0382 S.3 1 <0> -0.0218 13 C11 -2.7484 -4.2992 -0.0058 C.2 1 <0> 0.5128 14 O1 -3.3434 -3.2317 0.0008 O.co2 1 <0> -0.6015 15 O2 -3.3755 -5.3483 -0.0048 O.co2 1 <0> -0.5732 16 C12 3.0310 -2.0788 -0.0388 C.2 1 <0> 0.1497 17 N2 3.4527 -0.8425 -0.0359 N.2 1 <0> -0.4180 18 H1 -0.9607 1.9002 0.0260 H 1 <0> 0.1427 19 H2 1.1420 3.1727 0.0078 H 1 <0> 0.1433 20 H3 3.3034 2.0164 -0.0190 H 1 <0> 0.1418 21 H4 -0.9242 -0.5594 0.0083 H 1 <0> 0.1202 22 H5 -1.0508 -2.4042 -0.0106 H 1 <0> 0.4418 23 H6 -0.6714 -6.2117 0.8755 H 1 <0> 0.1931 24 H7 3.6644 -2.9535 -0.0500 H 1 <0> 0.1965 25 H8 -0.6819 -6.2063 -0.9239 H 1 <0> 0.1928 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 17 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 21 1 13 7 8 2 14 7 16 1 15 8 12 1 16 8 9 1 17 9 10 2 18 9 22 1 19 10 11 1 20 10 13 1 21 11 12 1 22 11 23 1 23 11 25 1 24 13 14 2 25 13 15 1 26 16 17 2 27 16 24 1 @MOLECULE ZINC14880738 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1939 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0131 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1605 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0090 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1693 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1758 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0048 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1502 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0745 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0828 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5708 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7599 13 P1 3.3427 4.5705 1.1641 P.3 1 <0> 2.1828 14 O3 2.4264 5.8270 1.3535 O.2 1 <0> -1.1861 15 O4 3.3978 3.7578 2.5024 O.3 1 <0> -1.2324 16 O5 4.7880 5.0322 0.7737 O.3 1 <0> -1.2206 17 O6 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7066 18 P2 1.2945 5.9732 -2.3970 P.3 1 <0> 2.2093 19 O7 2.7960 5.5684 -2.5874 O.2 1 <0> -1.2200 20 O8 0.5147 5.7308 -3.7340 O.3 1 <0> -1.2375 21 O9 1.2074 7.4885 -2.0089 O.3 1 <0> -1.2178 22 O10 -1.4423 3.5833 -0.0474 O.3 1 <0> -0.6917 23 P3 -2.7689 4.4945 -0.0935 P.3 1 <0> 2.1832 24 O11 -2.4946 5.7730 -0.9564 O.2 1 <0> -1.2152 25 O12 -3.9427 3.6760 -0.7311 O.3 1 <0> -1.2106 26 O13 -3.1601 4.9212 1.3623 O.3 1 <0> -1.2212 27 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.6987 28 P4 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.2061 29 O15 -2.5139 0.8835 -3.7719 O.2 1 <0> -1.2332 30 O16 -1.9334 -1.2024 -2.4091 O.3 1 <0> -1.2378 31 O17 -4.2171 -0.0845 -2.1265 O.3 1 <0> -1.2096 32 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.6892 33 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.1792 34 O19 -2.2859 -0.4484 1.6008 O.2 1 <0> -1.1961 35 O20 -0.1361 -0.2499 2.9734 O.3 1 <0> -1.2426 36 O21 -2.0640 1.3839 3.3725 O.3 1 <0> -1.2007 37 H5 -1.3006 3.4836 -2.1062 H 1 <0> 0.0180 38 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0362 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3493 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 @MOLECULE ZINC14880738 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.2003 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0321 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1556 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0286 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1665 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1714 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0115 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1474 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0699 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0833 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5666 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7542 13 P1 3.3427 4.5705 1.1641 P.3 1 <0> 2.1791 14 O3 2.4264 5.8270 1.3536 O.2 1 <0> -1.1831 15 O4 3.3978 3.7578 2.5024 O.3 1 <0> -1.2331 16 O5 4.7880 5.0322 0.7737 O.3 1 <0> -1.2138 17 O6 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7040 18 P2 1.2945 5.9732 -2.3970 P.3 1 <0> 2.2035 19 O7 2.7960 5.5684 -2.5874 O.2 1 <0> -1.2161 20 O8 0.5147 5.7308 -3.7340 O.3 1 <0> -1.2335 21 O9 1.2073 7.4885 -2.0089 O.3 1 <0> -1.2132 22 O10 -1.4423 3.5833 -0.0474 O.3 1 <0> -0.7051 23 P3 -2.7689 4.4945 -0.0935 P.3 1 <0> 2.1738 24 O11 -2.4946 5.7730 -0.9564 O.2 1 <0> -1.2053 25 O12 -3.9427 3.6760 -0.7311 O.3 1 <0> -1.2051 26 O13 -3.1601 4.9212 1.3623 O.3 1 <0> -1.2232 27 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.7067 28 P4 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.1966 29 O15 -2.5139 0.8835 -3.7719 O.2 1 <0> -1.2244 30 O16 -1.9334 -1.2024 -2.4091 O.3 1 <0> -1.2322 31 O17 -4.2172 -0.0844 -2.1265 O.3 1 <0> -1.2042 32 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.6896 33 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.2209 34 O19 -2.2723 -0.4345 1.6104 O.2 1 <0> -1.1056 35 O20 -0.1521 -0.2388 2.9639 O.3 1 <0> -1.1515 36 O21 -2.0852 1.4070 3.4024 O.3 1 <0> -0.8703 37 H5 -1.3006 3.4836 -2.1062 H 1 <0> 0.0296 38 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0406 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3618 40 H8 -2.4825 0.8708 4.1022 H 1 <0> 0.3683 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 40 36 40 1 @MOLECULE ZINC14880738 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1943 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0178 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1627 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0295 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1652 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1752 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0090 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1464 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0769 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0814 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5764 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7556 13 P1 3.3427 4.5705 1.1641 P.3 1 <0> 2.1778 14 O3 2.4264 5.8270 1.3535 O.2 1 <0> -1.1832 15 O4 3.3978 3.7578 2.5024 O.3 1 <0> -1.2292 16 O5 4.7880 5.0322 0.7737 O.3 1 <0> -1.2156 17 O6 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7020 18 P2 1.2945 5.9732 -2.3970 P.3 1 <0> 2.2046 19 O7 2.7960 5.5684 -2.5874 O.2 1 <0> -1.2154 20 O8 0.5147 5.7308 -3.7340 O.3 1 <0> -1.2364 21 O9 1.2074 7.4885 -2.0089 O.3 1 <0> -1.2124 22 O10 -1.4423 3.5833 -0.0474 O.3 1 <0> -0.6895 23 P3 -2.7689 4.4945 -0.0935 P.3 1 <0> 2.1829 24 O11 -2.4946 5.7730 -0.9564 O.2 1 <0> -1.2069 25 O12 -3.9427 3.6760 -0.7311 O.3 1 <0> -1.2218 26 O13 -3.1602 4.9212 1.3623 O.3 1 <0> -1.2128 27 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.6979 28 P4 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.2399 29 O15 -2.5164 0.8736 -3.7528 O.2 1 <0> -1.1420 30 O16 -1.9439 -1.1834 -2.4088 O.3 1 <0> -1.1460 31 O17 -4.2593 -0.0914 -2.1192 O.3 1 <0> -0.8686 32 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.6878 33 P5 -1.2960 0.5514 2.2901 P.3 1 <0> 2.1792 34 O19 -2.2859 -0.4484 1.6008 O.2 1 <0> -1.2062 35 O20 -0.1361 -0.2499 2.9734 O.3 1 <0> -1.2342 36 O21 -2.0640 1.3839 3.3725 O.3 1 <0> -1.1936 37 H5 -1.3006 3.4836 -2.1062 H 1 <0> 0.0227 38 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0458 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3588 40 H8 -4.6873 -0.6461 -2.7857 H 1 <0> 0.3634 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 40 1 37 32 33 1 38 33 34 2 39 33 35 1 40 33 36 1 @MOLECULE ZINC03869231 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0841 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1026 3 H1 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0611 4 C3 0.8126 -0.4890 -1.1723 C.2 1 <0> 0.5056 5 O1 1.8511 -1.0999 -0.9855 O.co2 1 <0> -0.6762 6 O2 0.4299 -0.2704 -2.3090 O.co2 1 <0> -0.7190 7 O3 0.5895 -0.4792 1.2150 O.3 1 <0> -0.7307 8 P1 -0.1934 -1.4244 2.2569 P.3 1 <0> 2.2105 9 O4 -0.7142 -2.6799 1.5224 O.2 1 <0> -1.1166 10 O5 0.8090 -1.8694 3.4356 O.3 1 <0> -0.8940 11 O6 -1.3857 -0.6490 2.8603 O.3 1 <0> -1.1224 12 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5476 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0503 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0387 15 H4 1.3852 2.9853 0.0049 H 1 <0> 0.3497 16 H5 0.4038 -2.4420 4.1013 H 1 <0> 0.4037 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 8 9 2 12 8 10 1 13 8 11 1 14 10 16 1 15 12 15 1 @MOLECULE ZINC19366144 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1933 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0557 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1078 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0022 5 N1 0.8440 -1.9602 -1.2070 N.4 1 <0> -0.6309 6 N2 0.7126 -0.4907 1.1921 N.3 1 <0> -0.8627 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0681 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0757 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0784 10 H5 0.1430 -0.2121 -2.1375 H 1 <0> 0.1388 11 H6 1.7103 -0.0491 -1.3098 H 1 <0> 0.1312 12 H7 1.3765 -2.2245 -0.3917 H 1 <0> 0.4406 13 H8 -0.0743 -2.3753 -1.1580 H 1 <0> 0.4352 14 H9 1.6810 -0.2080 1.1759 H 1 <0> 0.3504 15 H10 1.3163 -2.2856 -2.0372 H 1 <0> 0.4353 16 H11 0.2587 -0.1779 2.0373 H 1 <0> 0.3718 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 15 1 14 6 14 1 15 6 16 1 @MOLECULE ZINC19366144 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1859 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0312 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1382 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0272 5 N1 0.6589 -1.9765 1.2963 N.3 1 <0> -0.8689 6 N2 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6296 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1064 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0865 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0843 10 H5 1.7879 -0.2080 1.1895 H 1 <0> 0.0788 11 H6 0.2852 -0.0874 2.1360 H 1 <0> 0.1009 12 H7 1.0176 -2.3910 0.4492 H 1 <0> 0.3512 13 H8 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4330 14 H9 -1.3624 -1.5214 0.0069 H 1 <0> 0.4409 15 H10 1.1405 -2.3360 2.1069 H 1 <0> 0.3728 16 H11 -1.8484 -0.1871 0.8426 H 1 <0> 0.4330 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 15 1 13 6 13 1 14 6 14 1 15 6 16 1 @MOLECULE ZINC18085052 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4677 0.0101 C.3 1 <0> 0.1260 2 C2 1.3997 1.9783 -0.0007 C.2 1 <0> 0.1834 3 N1 2.3670 1.2842 0.4932 N.pl3 1 <0> -0.3415 4 C3 2.1556 0.0510 1.0348 C.2 1 <0> -0.3025 5 C4 3.1226 -0.5708 1.8496 C.2 1 <0> 0.5888 6 O1 4.1794 -0.0154 2.1008 O.2 1 <0> -0.5030 7 N2 2.8497 -1.7975 2.3459 N.am 1 <0> -0.6525 8 H1 3.5002 -2.2447 2.9096 H 1 <0> 0.4352 9 C5 1.6683 -2.4099 2.0610 C.2 1 <0> 0.7081 10 N3 0.7535 -1.8371 1.3031 N.2 1 <0> -0.5980 11 C6 0.9548 -0.6281 0.7848 C.2 1 <0> 0.5583 12 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.6976 13 N5 1.4230 -3.6549 2.5747 N.pl3 1 <0> -0.7781 14 H2 -0.5257 1.8206 0.9077 H 1 <0> 0.1274 15 H3 -0.5428 1.8302 -0.8738 H 1 <0> 0.1571 16 H4 1.6097 2.9464 -0.4310 H 1 <0> 0.2231 17 H5 -0.6270 -0.5148 -0.5311 H 1 <0> 0.4407 18 H6 2.0868 -4.0885 3.1334 H 1 <0> 0.4319 19 H7 0.5853 -4.1035 2.3799 H 1 <0> 0.4439 20 H8 3.2663 1.6475 0.4788 H 1 <0> 0.4494 @BOND 1 1 12 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 16 1 7 3 4 1 8 3 20 1 9 4 11 2 10 4 5 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 1 15 9 10 2 16 9 13 1 17 10 11 1 18 11 12 1 19 12 17 1 20 13 18 1 21 13 19 1 @MOLECULE ZINC08219605 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1178 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.4039 3 N1 0.0052 -0.6383 -1.1532 N.ar 1 <0> -0.5271 4 C3 0.0230 -1.9627 -1.2051 C.ar 1 <0> 0.2004 5 C4 0.0388 -2.6830 -0.0267 C.ar 1 <0> -0.1826 6 C5 0.0354 -1.9801 1.1797 C.ar 1 <0> 0.4936 7 N2 0.0218 -0.6506 1.1498 N.ar 1 <0> -0.5296 8 N3 0.0504 -2.6568 2.3885 N.pl3 1 <0> -0.7797 9 C6 0.0587 -4.1898 -0.0427 C.3 1 <0> 0.1643 10 O1 0.0577 -4.6518 -1.3949 O.3 1 <0> -0.7616 11 P1 0.0763 -6.2130 -1.7881 P.3 1 <0> 2.2608 12 O2 1.2824 -6.9005 -1.1101 O.2 1 <0> -1.0989 13 O3 -1.2326 -6.8802 -1.3099 O.3 1 <0> -1.1112 14 O4 0.2021 -6.3624 -3.3863 O.3 1 <0> -1.0863 15 P2 0.5711 -7.5824 -4.3699 P.3 1 <0> 2.1991 16 O5 1.7363 -8.4229 -3.7451 O.2 1 <0> -1.1856 17 O6 -0.6867 -8.4963 -4.5630 O.3 1 <0> -1.1963 18 O7 1.0227 -7.0153 -5.7587 O.3 1 <0> -1.1969 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1155 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.1027 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1170 22 H4 0.0247 -2.4724 -2.1572 H 1 <0> 0.2321 23 H5 0.0633 -3.6266 2.4014 H 1 <0> 0.4378 24 H6 0.0479 -2.1607 3.2221 H 1 <0> 0.4227 25 H7 0.9562 -4.5467 0.4625 H 1 <0> 0.0900 26 H8 -0.8235 -4.5703 0.4720 H 1 <0> 0.0863 27 H9 -0.0059 -0.1282 -1.9781 H 1 <0> 0.4472 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 8 1 15 8 23 1 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 11 12 2 22 11 13 1 23 11 14 1 24 14 15 1 25 15 16 2 26 15 17 1 27 15 18 1 @MOLECULE ZINC13507556 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3557 -4.3512 3.6783 C.3 1 <0> -0.1107 2 C2 -2.5275 -3.6761 2.3420 C.2 1 <0> -0.1615 3 C3 -2.7116 -2.3805 2.2815 C.2 1 <0> -0.1393 4 C4 -2.6306 -1.5486 3.5354 C.3 1 <0> -0.0986 5 C5 -1.6025 -0.4322 3.3413 C.3 1 <0> -0.0786 6 C6 -1.5215 0.3997 4.5953 C.2 1 <0> -0.1526 7 C7 -2.2501 1.4822 4.7113 C.2 1 <0> -0.1312 8 C8 -3.2659 1.8240 3.6519 C.3 1 <0> 0.1522 9 O1 -4.4993 2.1887 4.2745 O.3 1 <0> -0.7686 10 P1 -5.8094 2.6154 3.4417 P.3 1 <0> 2.2961 11 O2 -5.4580 3.7812 2.4907 O.2 1 <0> -1.1094 12 O3 -6.3098 1.4097 2.6154 O.3 1 <0> -1.1055 13 O4 -6.9643 3.0838 4.4610 O.3 1 <0> -1.0897 14 P2 -8.3471 3.8904 4.2901 P.3 1 <0> 2.2770 15 O5 -9.1151 3.3425 3.0666 O.2 1 <0> -1.1132 16 O6 -9.2441 3.7044 5.6141 O.3 1 <0> -0.9095 17 O7 -8.0454 5.3909 4.0790 O.3 1 <0> -1.1137 18 C9 -0.6024 -0.0137 5.7157 C.3 1 <0> -0.1047 19 C10 -2.4876 -4.4915 1.0752 C.3 1 <0> -0.1100 20 H1 -3.2030 -4.1084 4.3196 H 1 <0> 0.0642 21 H2 -2.3052 -5.4307 3.5362 H 1 <0> 0.0524 22 H3 -1.4347 -4.0028 4.1457 H 1 <0> 0.0611 23 H4 -2.9214 -1.9086 1.3330 H 1 <0> 0.1123 24 H5 -3.6068 -1.1111 3.7449 H 1 <0> 0.0847 25 H6 -2.3283 -2.1796 4.3712 H 1 <0> 0.0680 26 H7 -0.6264 -0.8697 3.1318 H 1 <0> 0.0642 27 H8 -1.9048 0.1988 2.5055 H 1 <0> 0.0755 28 H9 -2.1228 2.1297 5.5663 H 1 <0> 0.1119 29 H10 -2.9001 2.6585 3.0537 H 1 <0> 0.0594 30 H11 -3.4254 0.9584 3.0088 H 1 <0> 0.0613 31 H12 0.3771 0.4415 5.5688 H 1 <0> 0.0580 32 H13 -1.0179 0.3175 6.6674 H 1 <0> 0.0588 33 H14 -0.5015 -1.0990 5.7213 H 1 <0> 0.0584 34 H15 -3.4941 -4.8296 0.8289 H 1 <0> 0.0617 35 H16 -2.1007 -3.8789 0.2609 H 1 <0> 0.0596 36 H17 -1.8391 -5.3556 1.2196 H 1 <0> 0.0552 37 H18 -10.0940 4.1645 5.5812 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 19 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 7 2 16 6 18 1 17 7 8 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 10 11 2 24 10 12 1 25 10 13 1 26 13 14 1 27 14 15 2 28 14 16 1 29 14 17 1 30 16 37 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE ZINC13282319 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8967 1.5628 -0.3816 C.2 1 <0> -0.0420 2 C2 2.0678 2.1480 -0.0657 C.2 1 <0> 0.0126 3 N1 3.0073 1.1923 -0.0095 N.2 1 <0> -0.5018 4 C3 2.4628 0.0372 -0.2785 C.2 1 <0> 0.1715 5 N2 1.1467 0.2239 -0.5167 N.pl3 1 <0> -0.5689 6 C4 2.2847 3.6187 0.1813 C.3 1 <0> -0.0196 7 C5 2.8905 3.8184 1.5720 C.3 1 <0> 0.0279 8 H1 3.8091 3.2375 1.6550 H 1 <0> 0.0472 9 C6 3.1990 5.2786 1.7806 C.2 1 <0> 0.4991 10 O1 2.3576 6.0163 2.2647 O.co2 1 <0> -0.6566 11 O2 4.2900 5.7223 1.4652 O.co2 1 <0> -0.6939 12 N3 1.9360 3.3707 2.5893 N.2 1 <0> -0.4500 13 C7 2.2192 2.3595 3.3391 C.2 1 <0> 0.2901 14 C8 3.4717 1.5607 3.0856 C.3 1 <0> -0.1948 15 C9 4.5855 2.0505 4.0133 C.3 1 <0> -0.0055 16 N4 5.8363 1.3525 3.6876 N.4 1 <0> -0.6331 17 O3 1.3940 2.0173 4.3502 O.3 1 <0> -0.4655 18 H2 -0.0573 2.0548 -0.5008 H 1 <0> 0.1771 19 H3 2.9794 -0.9108 -0.3066 H 1 <0> 0.2035 20 H4 2.9645 4.0172 -0.5718 H 1 <0> 0.0869 21 H5 1.3302 4.1417 0.1222 H 1 <0> 0.0870 22 H6 3.2754 0.5061 3.2788 H 1 <0> 0.0958 23 H7 3.7805 1.6887 2.0481 H 1 <0> 0.1382 24 H8 4.7231 3.1236 3.8807 H 1 <0> 0.1410 25 H9 4.3131 1.8442 5.0484 H 1 <0> 0.1345 26 H10 5.7089 0.3591 3.8103 H 1 <0> 0.4296 27 H11 6.0884 1.5434 2.7295 H 1 <0> 0.4396 28 H12 1.6892 1.2475 4.8555 H 1 <0> 0.3928 29 H13 6.5708 1.6754 4.2994 H 1 <0> 0.4367 30 H14 0.4994 -0.4628 -0.7412 H 1 <0> 0.4205 @BOND 1 1 5 1 2 1 2 2 3 1 18 1 4 2 3 1 5 2 6 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 30 1 10 6 7 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 13 2 19 13 14 1 20 13 17 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 16 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 29 1 30 17 28 1 @MOLECULE ZINC13282319 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4107 1.7214 0.0082 C.2 1 <0> -0.0148 2 C2 2.5497 2.2732 0.4686 C.2 1 <0> -0.0180 3 N1 3.4261 1.2454 0.6907 N.pl3 1 <0> -0.5741 4 H1 4.3333 1.3247 1.0246 H 1 <0> 0.4168 5 C3 2.7917 0.1006 0.3580 C.2 1 <0> 0.1680 6 N2 1.5869 0.3930 -0.0493 N.2 1 <0> -0.4897 7 C4 2.8095 3.7402 0.6952 C.3 1 <0> -0.0310 8 C5 2.2963 4.1411 2.0797 C.3 1 <0> 0.0281 9 H2 2.7481 3.4979 2.8349 H 1 <0> 0.0341 10 C6 2.6651 5.5759 2.3560 C.2 1 <0> 0.4996 11 O1 1.9032 6.4732 2.0383 O.co2 1 <0> -0.6483 12 O2 3.7253 5.8395 2.8972 O.co2 1 <0> -0.6946 13 N3 0.8393 3.9946 2.1217 N.2 1 <0> -0.4494 14 C7 0.3015 3.1134 2.8959 C.2 1 <0> 0.3002 15 C8 1.1714 2.1354 3.6430 C.3 1 <0> -0.1838 16 C9 1.4605 2.6771 5.0443 C.3 1 <0> -0.0082 17 N4 2.4076 1.7863 5.7279 N.4 1 <0> -0.6338 18 O3 -1.0395 3.0676 3.0367 O.3 1 <0> -0.4591 19 H3 0.5115 2.2546 -0.2628 H 1 <0> 0.1694 20 H4 3.2120 -0.8925 0.4190 H 1 <0> 0.2051 21 H5 3.8806 3.9330 0.6349 H 1 <0> 0.0829 22 H6 2.2919 4.3228 -0.0669 H 1 <0> 0.1027 23 H7 0.6562 1.1781 3.7226 H 1 <0> 0.1041 24 H8 2.1097 1.9995 3.1053 H 1 <0> 0.1083 25 H9 1.8919 3.6751 4.9663 H 1 <0> 0.1430 26 H10 0.5322 2.7261 5.6136 H 1 <0> 0.1406 27 H11 2.5983 2.1436 6.6521 H 1 <0> 0.4392 28 H12 2.0083 0.8625 5.8002 H 1 <0> 0.4314 29 H13 -1.3486 2.3749 3.6365 H 1 <0> 0.3960 30 H14 3.2669 1.7410 5.2010 H 1 <0> 0.4354 @BOND 1 1 6 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 20 1 10 7 8 1 11 7 21 1 12 7 22 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 14 2 19 14 15 1 20 14 18 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 17 1 25 16 25 1 26 16 26 1 27 17 27 1 28 17 28 1 29 17 30 1 30 18 29 1 @MOLECULE ZINC13282319 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0690 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> 0.0267 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4743 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1746 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5771 6 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0128 7 C5 2.7000 3.4183 1.1763 C.3 1 <0> 0.0195 8 H1 3.5101 2.6910 1.1234 H 1 <0> 0.0732 9 C6 3.2705 4.8115 1.1088 C.2 1 <0> 0.5032 10 O1 2.6999 5.7317 1.6693 O.co2 1 <0> -0.6847 11 O2 4.3026 5.0184 0.4937 O.co2 1 <0> -0.6854 12 N3 1.9731 3.2488 2.4370 N.2 1 <0> -0.4634 13 C7 2.3380 2.3375 3.2746 C.2 1 <0> 0.2706 14 C8 1.5903 2.1632 4.5714 C.3 1 <0> -0.1075 15 C9 0.4532 3.1841 4.6457 C.3 1 <0> 0.0064 16 N4 -0.2757 3.0141 5.9098 N.4 1 <0> -0.6380 17 O3 3.3888 1.5408 2.9894 O.3 1 <0> -0.4914 18 H2 -0.8922 1.9965 0.0253 H 1 <0> 0.1712 19 H3 1.6529 -1.4057 -0.0218 H 1 <0> 0.2027 20 H4 2.2605 3.4145 -0.9326 H 1 <0> 0.0820 21 H5 0.8868 3.8690 0.1039 H 1 <0> 0.0770 22 H6 1.1777 1.1555 4.6202 H 1 <0> 0.0992 23 H7 2.2723 2.3174 5.4076 H 1 <0> 0.1029 24 H8 0.8658 4.1918 4.5968 H 1 <0> 0.1522 25 H9 -0.2288 3.0298 3.8095 H 1 <0> 0.1436 26 H10 -0.6576 2.0813 5.9550 H 1 <0> 0.4286 27 H11 0.3556 3.1569 6.6838 H 1 <0> 0.4318 28 H12 3.5863 0.8894 3.6762 H 1 <0> 0.3843 29 H13 -1.0256 3.6874 5.9588 H 1 <0> 0.4390 30 H14 -0.7708 -0.5902 0.0065 H 1 <0> 0.4148 @BOND 1 1 5 1 2 1 2 2 3 1 18 1 4 2 3 1 5 2 6 1 6 3 4 2 7 4 5 1 8 4 19 1 9 5 30 1 10 6 7 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 13 2 19 13 14 1 20 13 17 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 16 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 29 1 30 17 28 1 @MOLECULE ZINC13282319 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0351 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0031 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5644 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4206 5 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.1735 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4993 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.0242 8 C5 1.7695 3.7226 1.4417 C.3 1 <0> 0.0180 9 H2 2.3964 3.0637 2.0425 H 1 <0> 0.0603 10 C6 2.3458 5.1149 1.4558 C.2 1 <0> 0.5042 11 O1 1.6092 6.0808 1.3509 O.co2 1 <0> -0.6764 12 O2 3.5488 5.2756 1.5721 O.co2 1 <0> -0.6859 13 N3 0.4147 3.7492 1.9986 N.2 1 <0> -0.4630 14 C7 0.1344 3.0517 3.0474 C.2 1 <0> 0.2805 15 C8 -1.2592 3.0790 3.6202 C.3 1 <0> -0.1092 16 C9 -2.1392 4.0039 2.7769 C.3 1 <0> 0.0057 17 N4 -3.4977 4.0306 3.3353 N.4 1 <0> -0.6379 18 O3 1.0890 2.2978 3.6311 O.3 1 <0> -0.5029 19 H3 -0.8984 1.9597 0.0252 H 1 <0> 0.1595 20 H4 1.5585 -1.4495 -0.0206 H 1 <0> 0.2041 21 H5 2.7127 3.2696 -0.4414 H 1 <0> 0.0783 22 H6 1.0229 3.8122 -0.5771 H 1 <0> 0.0936 23 H7 -1.6761 2.0720 3.6100 H 1 <0> 0.1050 24 H8 -1.2234 3.4471 4.6456 H 1 <0> 0.1039 25 H9 -1.7223 5.0109 2.7871 H 1 <0> 0.1516 26 H10 -2.1750 3.6358 1.7515 H 1 <0> 0.1456 27 H11 -4.0780 4.6404 2.7791 H 1 <0> 0.4395 28 H12 -3.8836 3.0983 3.3258 H 1 <0> 0.4304 29 H13 0.7849 1.8116 4.4097 H 1 <0> 0.3897 30 H14 -3.4645 4.3712 4.2845 H 1 <0> 0.4314 @BOND 1 1 6 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 20 1 10 7 8 1 11 7 21 1 12 7 22 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 14 2 19 14 15 1 20 14 18 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 17 1 25 16 25 1 26 16 26 1 27 17 27 1 28 17 28 1 29 17 30 1 30 18 29 1 @MOLECULE ZINC38418187 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8942 1.5647 -0.3797 C.2 1 <0> -0.0472 2 C2 2.0650 2.1502 -0.0637 C.2 1 <0> 0.0164 3 N1 3.0051 1.1951 -0.0086 N.2 1 <0> -0.4959 4 C3 2.4612 0.0399 -0.2784 C.2 1 <0> 0.1712 5 N2 1.1450 0.2259 -0.5161 N.pl3 1 <0> -0.5706 6 C4 2.2811 3.6208 0.1845 C.3 1 <0> -0.0182 7 C5 2.8873 3.8196 1.5751 C.3 1 <0> 0.0287 8 H1 3.8066 3.2397 1.6570 H 1 <0> 0.0516 9 C6 3.1942 5.2800 1.7852 C.2 1 <0> 0.4995 10 O1 2.5363 5.9335 2.5768 O.co2 1 <0> -0.6651 11 O2 4.1005 5.8081 1.1636 O.co2 1 <0> -0.6951 12 N3 1.9339 3.3698 2.5924 N.2 1 <0> -0.4644 13 C7 2.2185 2.3579 3.3408 C.2 1 <0> 0.2892 14 C8 3.4717 1.5607 3.0856 C.3 1 <0> -0.1590 15 C9 4.5855 2.0505 4.0133 C.3 1 <0> -0.1489 16 C10 5.8883 1.3235 3.6741 C.3 1 <0> -0.0062 17 N4 6.9576 1.7937 4.5648 N.4 1 <0> -0.6370 18 O3 1.3942 2.0135 4.3519 O.3 1 <0> -0.4715 19 H2 -0.0601 2.0562 -0.4982 H 1 <0> 0.1754 20 H3 2.9783 -0.9078 -0.3075 H 1 <0> 0.2025 21 H4 2.9604 4.0204 -0.5685 H 1 <0> 0.0879 22 H5 1.3263 4.1433 0.1263 H 1 <0> 0.0807 23 H6 3.2766 0.5056 3.2776 H 1 <0> 0.0802 24 H7 3.7798 1.6903 2.0481 H 1 <0> 0.1288 25 H8 4.7231 3.1236 3.8807 H 1 <0> 0.0957 26 H9 4.3131 1.8442 5.0484 H 1 <0> 0.0862 27 H10 5.7506 0.2503 3.8067 H 1 <0> 0.1319 28 H11 6.1606 1.5297 2.6390 H 1 <0> 0.1384 29 H12 7.0850 2.7871 4.4421 H 1 <0> 0.4392 30 H13 6.7055 1.6028 5.5230 H 1 <0> 0.4321 31 H14 1.6905 1.2434 4.8561 H 1 <0> 0.3900 32 H15 7.8168 1.3143 4.3411 H 1 <0> 0.4348 33 H16 0.4980 -0.4609 -0.7410 H 1 <0> 0.4188 @BOND 1 1 5 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 6 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 33 1 10 6 7 1 11 6 21 1 12 6 22 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 13 2 19 13 14 1 20 13 18 1 21 14 15 1 22 14 23 1 23 14 24 1 24 15 16 1 25 15 25 1 26 15 26 1 27 16 17 1 28 16 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 32 1 33 18 31 1 @MOLECULE ZINC38418187 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4420 1.7485 0.0044 C.2 1 <0> -0.0164 2 C2 2.5741 2.3031 0.4779 C.2 1 <0> -0.0131 3 N1 3.4546 1.2787 0.6991 N.pl3 1 <0> -0.5727 4 H1 4.3588 1.3605 1.0408 H 1 <0> 0.4160 5 C3 2.8295 0.1329 0.3527 C.2 1 <0> 0.1672 6 N2 1.6263 0.4215 -0.0618 N.2 1 <0> -0.4908 7 C4 2.8238 3.7698 0.7178 C.3 1 <0> -0.0306 8 C5 2.2975 4.1572 2.1012 C.3 1 <0> 0.0304 9 H2 2.7470 3.5108 2.8550 H 1 <0> 0.0388 10 C6 2.6558 5.5919 2.3914 C.2 1 <0> 0.5013 11 O1 1.8913 6.4873 2.0745 O.co2 1 <0> -0.6529 12 O2 3.7103 5.8573 2.9429 O.co2 1 <0> -0.7010 13 N3 0.8410 4.0021 2.1306 N.2 1 <0> -0.4673 14 C7 0.3021 3.1137 2.8957 C.2 1 <0> 0.3000 15 C8 1.1714 2.1354 3.6430 C.3 1 <0> -0.1471 16 C9 1.4605 2.6771 5.0443 C.3 1 <0> -0.1526 17 C10 2.4470 1.7493 5.7563 C.3 1 <0> -0.0052 18 N4 2.7245 2.2694 7.1018 N.4 1 <0> -0.6367 19 O3 -1.0397 3.0606 3.0267 O.3 1 <0> -0.4654 20 H3 0.5419 2.2787 -0.2696 H 1 <0> 0.1682 21 H4 3.2549 -0.8582 0.4094 H 1 <0> 0.2038 22 H5 3.8942 3.9692 0.6674 H 1 <0> 0.0794 23 H6 2.3089 4.3553 -0.0439 H 1 <0> 0.0998 24 H7 0.6558 1.1784 3.7226 H 1 <0> 0.0884 25 H8 2.1098 1.9990 3.1054 H 1 <0> 0.0978 26 H9 1.8919 3.6751 4.9663 H 1 <0> 0.0990 27 H10 0.5322 2.7261 5.6136 H 1 <0> 0.0922 28 H11 2.0156 0.7514 5.8343 H 1 <0> 0.1333 29 H12 3.3752 1.7004 5.1870 H 1 <0> 0.1328 30 H13 3.1239 3.1932 7.0295 H 1 <0> 0.4402 31 H14 1.8653 2.3147 7.6287 H 1 <0> 0.4338 32 H15 -1.3497 2.3629 3.6202 H 1 <0> 0.3938 33 H16 3.3751 1.6576 7.5713 H 1 <0> 0.4355 @BOND 1 1 6 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 21 1 10 7 8 1 11 7 22 1 12 7 23 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 14 2 19 14 15 1 20 14 19 1 21 15 16 1 22 15 24 1 23 15 25 1 24 16 17 1 25 16 26 1 26 16 27 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 18 31 1 32 18 33 1 33 19 32 1 @MOLECULE ZINC18140538 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0467 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0853 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1180 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0456 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1299 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0384 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1405 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.3280 9 O1 -3.3539 -2.9406 -1.0101 O.2 1 <0> -0.4195 10 C6 -3.6104 -2.6188 1.3093 C.3 1 <0> 0.0879 11 O2 -4.9191 -3.1371 1.0625 O.3 1 <0> -0.7444 12 P1 -6.0195 -3.3284 2.2220 P.3 1 <0> 2.2115 13 O3 -6.2309 -1.9865 2.9579 O.2 1 <0> -1.1056 14 O4 -7.4107 -3.8067 1.5679 O.3 1 <0> -0.8951 15 O5 -5.5291 -4.3950 3.2264 O.3 1 <0> -1.1037 16 O6 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5178 17 O7 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5443 18 O8 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5283 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.5663 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0553 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0584 22 H6 -3.0919 -3.2641 2.0185 H 1 <0> 0.0889 23 H7 -3.6898 -1.6137 1.7235 H 1 <0> 0.0904 24 H8 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3713 25 H9 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3712 26 H10 0.0804 -0.1829 -2.0137 H 1 <0> 0.3632 27 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3791 28 H12 -8.1211 -3.9422 2.2098 H 1 <0> 0.4153 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 14 28 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 @MOLECULE ZINC38418187 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0710 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> 0.0302 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4740 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1746 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5774 6 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0109 7 C5 2.7000 3.4183 1.1763 C.3 1 <0> 0.0171 8 H1 3.5101 2.6910 1.1234 H 1 <0> 0.0703 9 C6 3.2705 4.8115 1.1088 C.2 1 <0> 0.5043 10 O1 2.9395 5.6464 1.9334 O.co2 1 <0> -0.6891 11 O2 4.0629 5.1038 0.2296 O.co2 1 <0> -0.6892 12 N3 1.9731 3.2488 2.4370 N.2 1 <0> -0.4642 13 C7 2.3380 2.3375 3.2746 C.2 1 <0> 0.2712 14 C8 1.5903 2.1632 4.5714 C.3 1 <0> -0.0753 15 C9 0.4532 3.1841 4.6457 C.3 1 <0> -0.1353 16 C10 -0.3059 3.0070 5.9623 C.3 1 <0> -0.0103 17 N4 -1.3977 3.9872 6.0336 N.4 1 <0> -0.6364 18 O3 3.3888 1.5408 2.9894 O.3 1 <0> -0.5007 19 H2 -0.8922 1.9965 0.0253 H 1 <0> 0.1695 20 H3 1.6529 -1.4057 -0.0218 H 1 <0> 0.2022 21 H4 2.2605 3.4145 -0.9326 H 1 <0> 0.0838 22 H5 0.8868 3.8690 0.1039 H 1 <0> 0.0710 23 H6 1.1777 1.1555 4.6202 H 1 <0> 0.0853 24 H7 2.2723 2.3174 5.4076 H 1 <0> 0.0896 25 H8 0.8658 4.1918 4.5968 H 1 <0> 0.1067 26 H9 -0.2288 3.0298 3.8095 H 1 <0> 0.0960 27 H10 -0.7186 1.9993 6.0111 H 1 <0> 0.1280 28 H11 0.3761 3.1613 6.7984 H 1 <0> 0.1311 29 H12 -1.0158 4.9201 5.9884 H 1 <0> 0.4388 30 H13 -2.0291 3.8444 5.2596 H 1 <0> 0.4350 31 H14 3.5863 0.8894 3.6762 H 1 <0> 0.3825 32 H15 -1.8983 3.8705 6.9018 H 1 <0> 0.4329 33 H16 -0.7708 -0.5902 0.0065 H 1 <0> 0.4138 @BOND 1 1 5 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 6 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 33 1 10 6 7 1 11 6 21 1 12 6 22 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 1 18 12 13 2 19 13 14 1 20 13 18 1 21 14 15 1 22 14 23 1 23 14 24 1 24 15 16 1 25 15 25 1 26 15 26 1 27 16 17 1 28 16 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 32 1 33 18 31 1 @MOLECULE ZINC38418187 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0327 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.0042 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5650 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4198 5 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.1714 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4994 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.0227 8 C5 1.7695 3.7226 1.4417 C.3 1 <0> 0.0166 9 H2 2.3964 3.0637 2.0425 H 1 <0> 0.0567 10 C6 2.3458 5.1149 1.4558 C.2 1 <0> 0.5048 11 O1 1.6092 6.0808 1.3509 O.co2 1 <0> -0.6792 12 O2 3.5488 5.2756 1.5721 O.co2 1 <0> -0.6898 13 N3 0.4147 3.7492 1.9986 N.2 1 <0> -0.4663 14 C7 0.1344 3.0517 3.0474 C.2 1 <0> 0.2802 15 C8 -1.2592 3.0790 3.6202 C.3 1 <0> -0.0774 16 C9 -2.1392 4.0039 2.7769 C.3 1 <0> -0.1364 17 C10 -3.5541 4.0317 3.3585 C.3 1 <0> -0.0104 18 N4 -4.3990 4.9196 2.5487 N.4 1 <0> -0.6364 19 O3 1.0890 2.2978 3.6311 O.3 1 <0> -0.5107 20 H3 -0.8984 1.9597 0.0252 H 1 <0> 0.1595 21 H4 1.5585 -1.4495 -0.0206 H 1 <0> 0.2034 22 H5 2.7127 3.2696 -0.4414 H 1 <0> 0.0755 23 H6 1.0229 3.8122 -0.5771 H 1 <0> 0.0911 24 H7 -1.6761 2.0720 3.6100 H 1 <0> 0.0920 25 H8 -1.2234 3.4471 4.6456 H 1 <0> 0.0907 26 H9 -1.7223 5.0109 2.7871 H 1 <0> 0.1051 27 H10 -2.1750 3.6358 1.7515 H 1 <0> 0.0991 28 H11 -3.9709 3.0246 3.3483 H 1 <0> 0.1304 29 H12 -3.5182 4.3997 4.3838 H 1 <0> 0.1304 30 H13 -4.0131 5.8518 2.5582 H 1 <0> 0.4380 31 H14 -4.4321 4.5789 1.5996 H 1 <0> 0.4362 32 H15 0.7849 1.8116 4.4097 H 1 <0> 0.3880 33 H16 -5.3320 4.9379 2.9323 H 1 <0> 0.4333 @BOND 1 1 6 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 21 1 10 7 8 1 11 7 22 1 12 7 23 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 14 2 19 14 15 1 20 14 19 1 21 15 16 1 22 15 24 1 23 15 25 1 24 16 17 1 25 16 26 1 26 16 27 1 27 17 18 1 28 17 28 1 29 17 29 1 30 18 30 1 31 18 31 1 32 18 33 1 33 19 32 1 @MOLECULE ZINC25627601 17 17 0 0 0 SMALL USER_CHARGES 3-(1H-imidazol-4-yl)-2-oxo-propanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0193 2 C2 1.2963 -0.3761 -0.0123 C.2 1 <0> 0.0452 3 N1 2.0475 0.7351 -0.0135 N.pl3 1 <0> -0.4795 4 C3 1.2679 1.7816 -0.0005 C.cat 1 <0> 0.3335 5 N2 -0.0165 1.3646 0.0095 N.pl3 1 <0> -0.5319 6 H1 3.1447 0.6572 -0.0243 H 1 <0> 0.5054 7 C4 1.8104 -1.7926 -0.0249 C.3 1 <0> -0.1199 8 C5 2.7367 -1.9805 -1.1986 C.2 1 <0> 0.3292 9 O1 2.9567 -1.0590 -1.9478 O.2 1 <0> -0.4504 10 C6 3.3814 -3.3035 -1.4350 C.2 1 <0> 0.4272 11 O2 3.1605 -4.2287 -0.6828 O.co2 1 <0> -0.5968 12 O3 4.2087 -3.4713 -2.4834 O.co2 1 <0> -0.6982 13 H2 -0.7177 -0.6983 0.0057 H 1 <0> 0.2023 14 H3 1.4761 2.7597 0.0027 H 1 <0> 0.2302 15 H4 2.3564 -1.9928 0.9088 H 1 <0> 0.1371 16 H5 0.9635 -2.4893 -0.1110 H 1 <0> 0.1448 17 H6 -0.9765 1.9015 0.0215 H 1 <0> 0.5024 @BOND 1 1 5 1 2 1 2 2 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 14 1 10 5 17 1 11 7 8 1 12 7 15 1 13 7 16 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 @MOLECULE ZINC17721961 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1441 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1376 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> -0.0001 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3737 5 O1 0.1070 -0.9761 2.1518 O.2 1 <0> -0.4709 6 C4 2.1361 -0.4216 1.2870 C.2 1 <0> 0.0020 7 N1 2.7945 0.0943 0.2824 N.2 1 <0> -0.3205 8 C5 4.1272 0.1446 0.2659 C.2 1 <0> -0.2047 9 C6 4.8279 0.9210 -0.6961 C.2 1 <0> 0.5767 10 O2 4.2283 1.5522 -1.5481 O.2 1 <0> -0.4978 11 N2 6.1779 0.9401 -0.6392 N.am 1 <0> -0.6593 12 C7 6.8404 0.2305 0.3139 C.2 1 <0> 0.6722 13 N3 6.2060 -0.5048 1.2092 N.2 1 <0> -0.6132 14 C8 4.8810 -0.5795 1.2188 C.2 1 <0> 0.4628 15 N4 4.2074 -1.3569 2.1330 N.pl3 1 <0> -0.6896 16 C9 2.8503 -0.9254 2.5152 C.3 1 <0> 0.1362 17 N5 8.2047 0.2797 0.3457 N.pl3 1 <0> -0.8137 18 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.8963 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0284 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0371 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0266 22 H5 2.9121 -0.1268 3.2545 H 1 <0> 0.0741 23 H6 2.3042 -1.7707 2.9338 H 1 <0> 0.1099 24 H7 8.6861 0.8146 -0.3047 H 1 <0> 0.4169 25 H8 8.6925 -0.2203 1.0188 H 1 <0> 0.4294 26 H9 4.6104 -2.1539 2.5116 H 1 <0> 0.4134 27 H10 6.6789 1.4641 -1.2838 H 1 <0> 0.4132 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 2 9 4 6 1 10 6 16 1 11 6 7 2 12 7 8 1 13 8 14 2 14 8 9 1 15 9 10 2 16 9 11 am 17 11 12 1 18 11 27 1 19 12 13 2 20 12 17 1 21 13 14 1 22 14 15 1 23 15 16 1 24 15 26 1 25 16 22 1 26 16 23 1 27 17 24 1 28 17 25 1 @MOLECULE ZINC05998596 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5510 -0.2226 -1.7958 C.3 1 <0> 0.0323 2 O1 -0.0334 -0.0098 -0.5092 O.3 1 <0> -0.3062 3 C2 -1.2614 -0.5535 -0.2910 C.2 1 <0> -0.0394 4 C3 -1.4194 -1.9449 -0.2590 C.2 1 <0> 0.3484 5 C4 -2.7103 -2.4689 -0.0298 C.2 1 <0> -0.3362 6 C5 -2.9261 -3.8623 0.0135 C.2 1 <0> 0.2668 7 C6 -4.1818 -4.3483 0.2373 C.2 1 <0> -0.3761 8 C7 -5.2592 -3.4672 0.4241 C.2 1 <0> 0.3626 9 O2 -6.4828 -3.9528 0.6423 O.2 1 <0> -0.6634 10 C8 -5.0575 -2.0836 0.3834 C.2 1 <0> -0.3110 11 C9 -3.7913 -1.5788 0.1581 C.2 1 <0> 0.2074 12 O3 -3.5834 -0.2461 0.1175 O.3 1 <0> -0.2055 13 C10 -2.3584 0.2650 -0.0942 C.2 1 <0> 0.1429 14 C11 -2.1820 1.7268 -0.1229 C.ar 1 <0> -0.0367 15 C12 -3.0585 2.5245 -0.8658 C.ar 1 <0> -0.0753 16 C13 -2.8917 3.8919 -0.8908 C.ar 1 <0> -0.1356 17 C14 -1.8547 4.4813 -0.1803 C.ar 1 <0> 0.0932 18 C15 -0.9768 3.6928 0.5621 C.ar 1 <0> 0.0755 19 C16 -1.1409 2.3218 0.5974 C.ar 1 <0> -0.0754 20 O4 0.0383 4.2740 1.2559 O.3 1 <0> -0.4839 21 O5 -1.6947 5.8300 -0.2089 O.3 1 <0> -0.4878 22 O6 -1.8881 -4.7174 -0.1674 O.3 1 <0> -0.4478 23 O7 -0.3614 -2.7662 -0.4436 O.3 1 <0> -0.5603 24 H1 1.4798 0.3429 -1.8710 H 1 <0> 0.0883 25 H2 0.7601 -1.2840 -1.9288 H 1 <0> 0.0631 26 H3 -0.1412 0.1110 -2.5689 H 1 <0> 0.0380 27 H4 -4.3476 -5.4150 0.2706 H 1 <0> 0.1172 28 H5 -5.8902 -1.4111 0.5275 H 1 <0> 0.1221 29 H6 -3.8656 2.0686 -1.4200 H 1 <0> 0.1396 30 H7 -3.5691 4.5068 -1.4647 H 1 <0> 0.1391 31 H8 -0.4643 1.7103 1.1760 H 1 <0> 0.1464 32 H9 -0.1947 4.5198 2.1617 H 1 <0> 0.3862 33 H10 -2.1754 6.2979 0.4876 H 1 <0> 0.3876 34 H11 -2.1349 -5.6512 -0.1203 H 1 <0> 0.3839 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 13 2 7 3 4 1 8 4 5 2 9 4 23 1 10 5 11 1 11 5 6 1 12 6 7 2 13 6 22 1 14 7 8 1 15 7 27 1 16 8 9 2 17 8 10 1 18 10 11 2 19 10 28 1 20 11 12 1 21 12 13 1 22 13 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 15 29 1 27 16 17 ar 28 16 30 1 29 17 18 ar 30 17 21 1 31 18 19 ar 32 18 20 1 33 19 31 1 34 20 32 1 35 21 33 1 36 22 34 1 @MOLECULE ZINC19014754 35 37 0 0 0 SMALL USER_CHARGES [(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 -2.9744 -2.0387 -2.3401 C.2 1 <0> 0.3880 2 N1 -2.5476 -2.7194 -3.4335 N.am 1 <0> -0.6586 3 H1 -3.0725 -3.6318 -3.7529 H 1 <0> 0.4526 4 C2 -1.4782 -2.2835 -4.1361 C.2 1 <0> 0.5775 5 O1 -1.0865 -2.8880 -5.1195 O.2 1 <0> -0.5144 6 C3 -0.8245 -1.1049 -3.6978 C.2 1 <0> -0.1017 7 C4 -1.3174 -0.4534 -2.5631 C.2 1 <0> 0.2527 8 N2 -2.3844 -0.9533 -1.9240 N.2 1 <0> -0.5162 9 N3 -0.5116 0.6351 -2.3703 N.pl3 1 <0> -0.4604 10 C5 0.4243 0.6326 -3.3610 C.2 1 <0> 0.2273 11 N4 0.2412 -0.3961 -4.1376 N.2 1 <0> -0.4261 12 C6 -0.6358 1.6259 -1.2983 C.3 1 <0> 0.2976 13 H2 -1.7061 1.8733 -1.2416 H 1 <0> 0.1507 14 C7 -0.0133 1.0855 0.0082 C.3 1 <0> 0.1080 15 H3 -0.0819 -0.0054 0.1318 H 1 <0> 0.0862 16 C8 1.4265 1.6461 -0.0021 C.3 1 <0> 0.0654 17 H4 2.2162 0.8894 0.1153 H 1 <0> 0.0838 18 C9 1.5036 2.4588 -1.3135 C.3 1 <0> 0.0224 19 H5 1.9280 1.9019 -2.1618 H 1 <0> 0.0958 20 O2 0.1342 2.8065 -1.6132 O.3 1 <0> -0.3130 21 C10 2.3414 3.7225 -1.1086 C.3 1 <0> 0.1197 22 O3 2.4974 4.3984 -2.3579 O.3 1 <0> -0.7268 23 P1 3.3252 5.7703 -2.5153 P.3 1 <0> 2.2009 24 O4 2.7896 6.7802 -1.5754 O.2 1 <0> -1.0929 25 O5 4.8780 5.5008 -2.1861 O.3 1 <0> -0.9465 26 O6 3.1829 6.3128 -4.0244 O.3 1 <0> -1.0943 27 O7 1.6421 2.4931 1.1285 O.3 1 <0> -0.5807 28 O8 -0.7309 1.5693 1.1454 O.3 1 <0> -0.5691 29 H6 -3.8311 -2.4085 -1.7963 H 1 <0> 0.2160 30 H7 1.2028 1.3713 -3.4819 H 1 <0> 0.2290 31 H8 1.8343 4.3866 -0.3932 H 1 <0> 0.0800 32 H9 3.3308 3.4467 -0.7149 H 1 <0> 0.0594 33 H10 2.6191 2.9769 1.2749 H 1 <0> 0.4173 34 H11 -0.4169 1.2781 2.1586 H 1 <0> 0.4215 35 H12 5.6032 6.3261 -2.2413 H 1 <0> 0.4491 @BOND 1 1 8 2 2 1 2 1 3 1 29 1 4 2 3 1 5 2 4 am 6 4 5 2 7 4 6 1 8 6 11 1 9 6 7 2 10 7 8 1 11 7 9 1 12 9 10 1 13 9 12 1 14 10 11 2 15 10 30 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 28 1 22 16 17 1 23 16 18 1 24 16 27 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 31 1 30 21 32 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 25 35 1 36 27 33 1 37 28 34 1 @MOLECULE ZINC35000839 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2628 2 N1 -1.0870 1.8092 0.0278 N.2 1 <0> -0.4341 3 C2 -0.7366 3.1184 0.0295 C.2 1 <0> -0.1374 4 C3 0.6616 3.1743 0.0090 C.2 1 <0> 0.2989 5 N2 1.0933 1.8756 0.0017 N.pl3 1 <0> -0.4305 6 C4 2.4876 1.4261 -0.0136 C.3 1 <0> 0.3027 7 H1 3.1082 2.0966 0.5809 H 1 <0> 0.1188 8 C5 3.0128 1.3519 -1.4644 C.3 1 <0> 0.0352 9 H2 3.5874 2.2454 -1.7088 H 1 <0> 0.0862 10 C6 3.9239 0.1040 -1.4706 C.3 1 <0> 0.0463 11 H3 4.9488 0.3806 -1.7179 H 1 <0> 0.0884 12 C7 3.8413 -0.4282 -0.0227 C.3 1 <0> 0.0854 13 H4 4.6706 -0.0436 0.5708 H 1 <0> 0.1012 14 O1 2.5856 0.0747 0.4864 O.3 1 <0> -0.3370 15 C8 3.8476 -1.9581 -0.0164 C.3 1 <0> 0.1505 16 O2 3.8881 -2.4288 1.3322 O.3 1 <0> -0.7701 17 P1 3.9054 -3.9925 1.7151 P.3 1 <0> 2.2987 18 O3 2.6958 -4.6964 1.0607 O.2 1 <0> -1.1059 19 O4 5.2140 -4.6339 1.2021 O.3 1 <0> -1.1075 20 O5 3.8196 -4.1543 3.3147 O.3 1 <0> -1.0898 21 P2 3.4946 -5.3868 4.2983 P.3 1 <0> 2.2766 22 O6 4.2673 -6.6391 3.8274 O.2 1 <0> -1.1133 23 O7 3.9452 -5.0104 5.7974 O.3 1 <0> -0.9097 24 O8 1.9776 -5.6785 4.2745 O.3 1 <0> -1.1124 25 O9 3.4327 -0.8699 -2.3937 O.3 1 <0> -0.5232 26 O10 1.9292 1.1887 -2.3815 O.3 1 <0> -0.5284 27 N3 1.2776 4.3622 0.0062 N.2 1 <0> -0.5728 28 H5 -1.2472 6.3387 0.0549 H 1 <0> 0.4146 29 C9 0.5917 5.4832 0.0223 C.2 1 <0> 0.6423 30 N4 -0.7711 5.4936 0.0430 N.am 1 <0> -0.6572 31 C10 -1.4625 4.3324 0.0467 C.2 1 <0> 0.5964 32 O11 -2.6816 4.3312 0.0652 O.2 1 <0> -0.5156 33 N5 1.2672 6.6777 0.0185 N.pl3 1 <0> -0.8251 34 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2259 35 H7 2.9448 -2.3272 -0.5030 H 1 <0> 0.0749 36 H8 4.7240 -2.3201 -0.5540 H 1 <0> 0.0713 37 H9 3.4076 -0.5649 -3.3110 H 1 <0> 0.3713 38 H10 2.2023 1.1362 -3.3077 H 1 <0> 0.3769 39 H11 0.7747 7.5134 0.0303 H 1 <0> 0.4133 40 H12 2.2370 6.6865 0.0042 H 1 <0> 0.4264 41 H13 3.7788 -5.7087 6.4452 H 1 <0> 0.4050 @BOND 1 1 34 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 31 1 7 4 5 1 8 4 27 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 26 1 16 10 11 1 17 10 12 1 18 10 25 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 35 1 24 15 36 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 20 21 1 30 21 22 2 31 21 23 1 32 21 24 1 33 23 41 1 34 25 37 1 35 26 38 1 36 27 29 2 37 28 30 1 38 29 30 1 39 29 33 1 40 30 31 am 41 31 32 2 42 33 40 1 43 33 39 1 @MOLECULE ZINC35000840 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2403 2 N1 -1.0870 1.8092 0.0278 N.2 1 <0> -0.4255 3 C2 -0.7366 3.1184 0.0295 C.2 1 <0> -0.1439 4 C3 0.6616 3.1743 0.0090 C.2 1 <0> 0.3103 5 N2 1.0933 1.8756 0.0017 N.pl3 1 <0> -0.4467 6 C4 2.4876 1.4261 -0.0136 C.3 1 <0> 0.3075 7 H1 3.1116 2.0943 0.5800 H 1 <0> 0.1193 8 C5 3.0156 1.3345 -1.4679 C.3 1 <0> 0.0319 9 H2 2.2391 0.9722 -2.1416 H 1 <0> 0.0945 10 C6 4.1579 0.2983 -1.3336 C.3 1 <0> 0.0508 11 H3 5.1209 0.8013 -1.2451 H 1 <0> 0.0932 12 C7 3.8261 -0.4635 -0.0358 C.3 1 <0> 0.0854 13 H4 4.6199 -0.3125 0.6959 H 1 <0> 0.1025 14 O1 2.5899 0.0701 0.4716 O.3 1 <0> -0.3366 15 C8 3.6708 -1.9561 -0.3339 C.3 1 <0> 0.1471 16 O2 3.4790 -2.6688 0.8898 O.3 1 <0> -0.7693 17 P1 3.2800 -4.2652 0.9528 P.3 1 <0> 2.2987 18 O3 2.1026 -4.6738 0.0396 O.2 1 <0> -1.1066 19 O4 4.5712 -4.9645 0.4725 O.3 1 <0> -1.1073 20 O5 2.9622 -4.7070 2.4681 O.3 1 <0> -1.0897 21 P2 2.3796 -6.0473 3.1435 P.3 1 <0> 2.2767 22 O6 3.0729 -7.2803 2.5222 O.2 1 <0> -1.1135 23 O7 2.6605 -6.0154 4.7284 O.3 1 <0> -0.9096 24 O8 0.8575 -6.1311 2.8918 O.3 1 <0> -1.1125 25 O9 4.1605 -0.5911 -2.4520 O.3 1 <0> -0.5345 26 O10 3.5205 2.5970 -1.9076 O.3 1 <0> -0.5393 27 N3 1.2776 4.3622 0.0062 N.2 1 <0> -0.5608 28 H5 -1.2472 6.3387 0.0549 H 1 <0> 0.4148 29 C9 0.5917 5.4832 0.0223 C.2 1 <0> 0.6427 30 N4 -0.7711 5.4936 0.0430 N.am 1 <0> -0.6576 31 C10 -1.4625 4.3324 0.0467 C.2 1 <0> 0.5972 32 O11 -2.6816 4.3312 0.0652 O.2 1 <0> -0.5145 33 N5 1.2672 6.6777 0.0185 N.pl3 1 <0> -0.8236 34 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2313 35 H7 2.8083 -2.1092 -0.9825 H 1 <0> 0.0677 36 H8 4.5689 -2.3227 -0.8310 H 1 <0> 0.0764 37 H9 4.3077 -0.1540 -3.3019 H 1 <0> 0.3769 38 H10 3.8624 2.5904 -2.8121 H 1 <0> 0.3809 39 H11 0.7747 7.5134 0.0303 H 1 <0> 0.4130 40 H12 2.2370 6.6865 0.0042 H 1 <0> 0.4276 41 H13 2.3356 -6.7939 5.2012 H 1 <0> 0.4050 @BOND 1 1 34 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 31 1 7 4 5 1 8 4 27 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 26 1 16 10 11 1 17 10 12 1 18 10 25 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 35 1 24 15 36 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 20 21 1 30 21 22 2 31 21 23 1 32 21 24 1 33 23 41 1 34 25 37 1 35 26 38 1 36 27 29 2 37 28 30 1 38 29 30 1 39 29 33 1 40 30 31 am 41 31 32 2 42 33 40 1 43 33 39 1 @MOLECULE ZINC35000842 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> 0.2358 2 N1 -1.0870 1.8092 0.0278 N.2 1 <0> -0.4277 3 C2 -0.7366 3.1184 0.0295 C.2 1 <0> -0.1445 4 C3 0.6616 3.1743 0.0090 C.2 1 <0> 0.3140 5 N2 1.0933 1.8756 0.0017 N.pl3 1 <0> -0.4423 6 C4 2.4876 1.4261 -0.0136 C.3 1 <0> 0.2990 7 H1 3.0901 2.1080 -0.6136 H 1 <0> 0.1400 8 C5 3.0359 1.3703 1.4255 C.3 1 <0> 0.0414 9 H2 3.9336 1.9820 1.5157 H 1 <0> 0.0932 10 C6 3.3744 -0.1244 1.6449 C.3 1 <0> 0.0472 11 H3 3.0826 -0.4466 2.6444 H 1 <0> 0.0932 12 C7 2.5045 -0.8162 0.5647 C.3 1 <0> 0.0739 13 H4 1.4775 -0.9279 0.9125 H 1 <0> 0.1010 14 O1 2.5668 0.0973 -0.5561 O.3 1 <0> -0.3219 15 C8 3.0947 -2.1765 0.1875 C.3 1 <0> 0.1479 16 O2 2.2149 -2.8422 -0.7206 O.3 1 <0> -0.7690 17 P1 2.5214 -4.3016 -1.3276 P.3 1 <0> 2.2994 18 O3 3.9058 -4.2937 -2.0134 O.2 1 <0> -1.1068 19 O4 2.5172 -5.3446 -0.1878 O.3 1 <0> -1.1068 20 O5 1.3896 -4.6823 -2.4075 O.3 1 <0> -1.0894 21 P2 1.2724 -5.8038 -3.5566 P.3 1 <0> 2.2778 22 O6 1.7414 -7.1654 -2.9971 O.2 1 <0> -1.1137 23 O7 -0.2595 -5.9205 -4.0383 O.3 1 <0> -0.9091 24 O8 2.1607 -5.4066 -4.7566 O.3 1 <0> -1.1135 25 O9 4.7634 -0.3714 1.4172 O.3 1 <0> -0.5320 26 O10 2.0419 1.8026 2.3566 O.3 1 <0> -0.5389 27 N3 1.2776 4.3622 0.0062 N.2 1 <0> -0.5696 28 H5 -1.2472 6.3387 0.0549 H 1 <0> 0.4140 29 C9 0.5917 5.4832 0.0223 C.2 1 <0> 0.6422 30 N4 -0.7711 5.4936 0.0430 N.am 1 <0> -0.6577 31 C10 -1.4625 4.3324 0.0467 C.2 1 <0> 0.5966 32 O11 -2.6816 4.3312 0.0652 O.2 1 <0> -0.5177 33 N5 1.2672 6.6777 0.0185 N.pl3 1 <0> -0.8254 34 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.2199 35 H7 4.0654 -2.0324 -0.2869 H 1 <0> 0.0759 36 H8 3.2156 -2.7818 1.0859 H 1 <0> 0.0705 37 H9 5.3517 0.1124 2.0130 H 1 <0> 0.3766 38 H10 2.3335 1.7876 3.2785 H 1 <0> 0.3821 39 H11 0.7747 7.5134 0.0303 H 1 <0> 0.4129 40 H12 2.2370 6.6865 0.0042 H 1 <0> 0.4263 41 H13 -0.4048 -6.5792 -4.7313 H 1 <0> 0.4049 @BOND 1 1 34 1 2 1 5 1 3 1 2 2 4 2 3 1 5 3 4 2 6 3 31 1 7 4 5 1 8 4 27 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 26 1 16 10 11 1 17 10 12 1 18 10 25 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 35 1 24 15 36 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 20 21 1 30 21 22 2 31 21 23 1 32 21 24 1 33 23 41 1 34 25 37 1 35 26 38 1 36 27 29 2 37 28 30 1 38 29 30 1 39 29 33 1 40 30 31 am 41 31 32 2 42 33 40 1 43 33 39 1 @MOLECULE ZINC26751294 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0890 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0519 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1203 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0257 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0899 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0584 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1886 8 H4 1.4318 2.6919 2.5015 H 1 <0> 0.0659 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1592 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1837 11 H5 1.4079 2.7053 0.0031 H 1 <0> 0.0529 12 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7272 13 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1756 14 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2034 15 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.2105 16 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.2055 17 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7437 18 P2 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1606 19 O6 4.4260 -0.7339 -0.0048 O.2 1 <0> -1.1842 20 O7 4.3314 -0.9362 2.5437 O.3 1 <0> -1.2034 21 O8 3.2000 -2.7013 1.0776 O.3 1 <0> -1.2145 22 O9 2.1377 1.1286 3.6532 O.3 1 <0> -0.7276 23 P3 2.7732 2.1120 4.7582 P.3 1 <0> 2.2135 24 O10 3.7364 3.1052 4.0706 O.2 1 <0> -1.1220 25 O11 1.6425 2.8948 5.4623 O.3 1 <0> -1.1139 26 O12 3.5834 1.2446 5.8461 O.3 1 <0> -0.8848 27 O13 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5286 28 O14 -0.7482 3.0081 1.2747 O.3 1 <0> -0.7279 29 P4 -2.1102 3.8665 1.2923 P.3 1 <0> 2.1734 30 O15 -3.0152 3.4347 0.0886 O.2 1 <0> -1.2080 31 O16 -2.8720 3.6096 2.6369 O.3 1 <0> -1.2079 32 O17 -1.7686 5.3904 1.1684 O.3 1 <0> -1.1953 33 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5149 34 H6 3.1853 1.4858 1.2289 H 1 <0> 0.0574 35 H7 3.9940 1.7733 6.5439 H 1 <0> 0.3793 36 H8 -1.5747 1.2350 3.7553 H 1 <0> 0.3427 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3352 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 33 1 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 22 1 14 9 10 1 15 9 17 1 16 9 34 1 17 10 11 1 18 10 12 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 17 18 1 24 18 19 2 25 18 20 1 26 18 21 1 27 22 23 1 28 23 24 2 29 23 25 1 30 23 26 1 31 26 35 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 33 37 1 @MOLECULE ZINC00049154 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1390 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.1286 3 C3 -2.1115 1.7950 -1.1564 C.ar 1 <0> 0.1320 4 C4 -2.7717 2.2565 -2.2909 C.ar 1 <0> 0.0066 5 C5 -2.0282 2.4885 -3.4366 C.ar 1 <0> -0.0691 6 C6 -0.6656 2.2557 -3.4156 C.ar 1 <0> 0.1431 7 N1 -0.0697 1.8229 -2.3220 N.ar 1 <0> -0.4264 8 C7 -2.6970 2.9882 -4.6912 C.3 1 <0> 0.1122 9 O1 -1.7196 3.1457 -5.7217 O.3 1 <0> -0.5747 10 C8 -4.2592 2.4977 -2.2739 C.3 1 <0> 0.0966 11 O2 -4.5188 3.8448 -1.8740 O.3 1 <0> -0.5617 12 O3 -2.7992 1.5528 -0.0094 O.3 1 <0> -0.4573 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1195 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1009 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.1173 16 H4 -0.0808 2.4344 -4.3058 H 1 <0> 0.2226 17 H5 -3.4507 2.2692 -5.0122 H 1 <0> 0.0898 18 H6 -3.1725 3.9485 -4.4917 H 1 <0> 0.0950 19 H7 -2.0800 3.4653 -6.5601 H 1 <0> 0.4103 20 H8 -4.6659 2.3299 -3.2712 H 1 <0> 0.0822 21 H9 -4.7304 1.8123 -1.5694 H 1 <0> 0.0904 22 H10 -5.4583 4.0711 -1.8408 H 1 <0> 0.4062 23 H11 0.8885 1.6720 -2.3349 H 1 <0> 0.4541 24 H12 -2.8599 2.3160 0.5814 H 1 <0> 0.4210 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 ar 6 2 7 ar 7 3 12 1 8 3 4 ar 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 7 23 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 19 1 20 10 11 1 21 10 20 1 22 10 21 1 23 11 22 1 24 12 24 1 @MOLECULE ZINC25757731 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0758 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0620 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1233 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0285 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0890 6 H3 -1.2768 3.4701 0.3922 H 1 <0> 0.0471 7 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1802 8 H4 1.2130 3.2776 2.1474 H 1 <0> 0.0695 9 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1688 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1769 11 H5 1.9499 1.2543 0.8802 H 1 <0> 0.0651 12 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7283 13 P1 3.4181 0.2434 -1.1325 P.3 1 <0> 2.1625 14 O2 4.5139 0.9596 -0.2719 O.2 1 <0> -1.1815 15 O3 3.0761 -1.1450 -0.4923 O.3 1 <0> -1.2205 16 O4 3.9551 0.0289 -2.5885 O.3 1 <0> -1.2002 17 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.7108 18 P2 3.3204 4.5830 -1.1745 P.3 1 <0> 2.1956 19 O6 3.1144 3.8818 -2.5602 O.2 1 <0> -1.2067 20 O7 2.5602 5.9529 -1.1642 O.3 1 <0> -1.2206 21 O8 4.8488 4.8322 -0.9373 O.3 1 <0> -1.2047 22 O9 0.6664 5.0675 1.2722 O.3 1 <0> -0.7343 23 P3 1.3407 5.9472 2.4399 P.3 1 <0> 2.2028 24 O10 0.7696 5.5117 3.8079 O.2 1 <0> -1.1185 25 O11 2.8706 5.7322 2.4285 O.3 1 <0> -1.0886 26 O12 1.0158 7.5048 2.1941 O.3 1 <0> -0.8938 27 O13 -1.4185 3.5699 2.4509 O.3 1 <0> -0.5265 28 O14 -0.0377 1.1059 2.4245 O.3 1 <0> -0.7262 29 P4 -0.7263 0.1615 3.5318 P.3 1 <0> 2.1661 30 O15 -2.0304 0.8469 4.0647 O.2 1 <0> -1.2040 31 O16 -1.0882 -1.2201 2.8878 O.3 1 <0> -1.2087 32 O17 0.2696 -0.0612 4.7205 O.3 1 <0> -1.1866 33 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5361 34 H6 0.8747 3.5063 -0.8775 H 1 <0> 0.0345 35 H7 1.3919 8.0951 2.8613 H 1 <0> 0.3795 36 H8 -2.3354 3.2717 2.5242 H 1 <0> 0.3429 37 H9 -1.6221 1.2617 -1.2086 H 1 <0> 0.3262 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 33 1 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 7 1 10 5 27 1 11 7 8 1 12 7 9 1 13 7 22 1 14 9 10 1 15 9 17 1 16 9 34 1 17 10 11 1 18 10 12 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 17 18 1 24 18 19 2 25 18 20 1 26 18 21 1 27 22 23 1 28 23 24 2 29 23 25 1 30 23 26 1 31 26 35 1 32 27 36 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 33 37 1 @MOLECULE ZINC17721961 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1960 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0569 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1295 4 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.3400 5 O1 0.1070 -0.9761 2.1518 O.2 1 <0> -0.3632 6 C4 2.1361 -0.4216 1.2870 C.2 1 <0> 0.0672 7 C5 2.8509 -0.9309 2.5126 C.3 1 <0> 0.1533 8 N1 4.2072 -1.3578 2.1328 N.pl3 1 <0> -0.6726 9 C6 4.8810 -0.5812 1.2180 C.2 1 <0> 0.5708 10 C7 4.1274 0.1441 0.2661 C.2 1 <0> -0.2648 11 C8 4.8278 0.9264 -0.6913 C.2 1 <0> 0.5933 12 O2 4.2281 1.5591 -1.5422 O.2 1 <0> -0.4796 13 N2 6.1775 0.9494 -0.6315 N.am 1 <0> -0.6522 14 H2 6.6784 1.4776 -1.2726 H 1 <0> 0.4400 15 C9 6.8400 0.2383 0.3206 C.2 1 <0> 0.7168 16 N3 6.2059 -0.5022 1.2118 N.2 1 <0> -0.5908 17 N4 8.2041 0.2916 0.3559 N.pl3 1 <0> -0.7649 18 N5 2.7950 0.0894 0.2802 N.pl3 1 <0> -0.2746 19 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5217 20 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0640 21 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1038 22 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0854 23 H6 2.9133 -0.1357 3.2554 H 1 <0> 0.1309 24 H7 4.6102 -2.1544 2.5122 H 1 <0> 0.4464 25 H8 8.6853 0.8304 -0.2915 H 1 <0> 0.4350 26 H9 8.6918 -0.2094 1.0282 H 1 <0> 0.4472 27 H10 2.3008 0.4425 -0.4761 H 1 <0> 0.4454 28 H11 -1.8531 -0.2245 0.7836 H 1 <0> 0.3962 29 H12 2.3047 -1.7779 2.9279 H 1 <0> 0.1582 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 2 9 4 6 1 10 6 18 2 11 6 7 1 12 7 8 1 13 7 23 1 14 7 29 1 15 8 9 1 16 8 24 1 17 9 16 1 18 9 10 2 19 10 11 1 20 10 18 1 21 11 12 2 22 11 13 am 23 13 14 1 24 13 15 1 25 15 16 2 26 15 17 1 27 17 25 1 28 17 26 1 29 18 27 1 30 19 28 1 @MOLECULE ZINC01600115 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0928 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5790 3 C2 0.0077 -0.7763 -1.1369 C.2 1 <0> 0.2898 4 C3 -0.0036 -0.3793 -2.4479 C.2 1 <0> -0.3955 5 C4 0.0038 -1.3204 -3.4912 C.2 1 <0> 0.3742 6 C5 0.0251 -2.7808 -3.1520 C.2 1 <0> 0.3489 7 O1 0.0325 -3.6241 -4.0242 O.2 1 <0> -0.4229 8 C6 0.0372 -3.1620 -1.7291 C.2 1 <0> -0.2052 9 C7 0.0286 -2.2036 -0.7866 C.2 1 <0> -0.0379 10 C8 0.0363 -2.2967 0.7243 C.3 1 <0> 0.1776 11 H1 0.9400 -2.7989 1.0695 H 1 <0> 0.0162 12 C9 0.0248 -0.8374 1.2026 C.3 1 <0> 0.0704 13 O2 -1.1250 -2.9893 1.1867 O.3 1 <0> -0.8644 14 O3 -0.0072 -0.9562 -4.6511 O.2 1 <0> -0.4668 15 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0572 16 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0723 17 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0739 18 H5 -0.0189 0.6746 -2.6835 H 1 <0> 0.1260 19 H6 0.0530 -4.2039 -1.4452 H 1 <0> 0.1449 20 H7 0.9207 -0.6265 1.7865 H 1 <0> 0.0531 21 H8 -0.8653 -0.6508 1.8035 H 1 <0> 0.0742 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 12 1 6 2 3 1 7 3 9 1 8 3 4 2 9 4 5 1 10 4 18 1 11 5 6 1 12 5 14 2 13 6 7 2 14 6 8 1 15 8 9 2 16 8 19 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 12 20 1 22 12 21 1 @MOLECULE ZINC12501389 18 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0159 1.3220 0.0093 C.2 1 <0> 0.3048 2 N1 1.2113 1.7990 0.0002 N.2 1 <0> -0.4292 3 C2 2.0649 0.7638 -0.0136 C.2 1 <0> 0.0180 4 C3 3.4618 0.6329 -0.0276 C.2 1 <0> 0.4365 5 N2 3.9759 -0.6310 -0.0393 N.pl3 1 <0> -0.4785 6 C4 3.1697 -1.7157 -0.0378 C.2 1 <0> 0.3924 7 N3 1.8694 -1.6167 -0.0257 N.2 1 <0> -0.4375 8 C5 1.2690 -0.4144 -0.0123 C.cat 1 <0> 0.2900 9 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5122 10 C6 5.4381 -0.4717 -0.0524 C.3 1 <0> 0.0129 11 C7 5.6305 1.0309 -0.0462 C.2 1 <0> 0.2603 12 N5 4.4498 1.5563 -0.0321 N.2 1 <0> -0.4581 13 H1 -0.9113 1.9258 0.0252 H 1 <0> 0.2580 14 H2 3.6177 -2.6984 -0.0473 H 1 <0> 0.2524 15 H3 5.8808 -0.9190 0.8376 H 1 <0> 0.1890 16 H4 5.8637 -0.9094 -0.9554 H 1 <0> 0.1890 17 H5 6.5718 1.5604 -0.0518 H 1 <0> 0.2558 18 H6 -0.7785 -0.5799 0.0069 H 1 <0> 0.4565 @BOND 1 1 9 1 2 1 2 2 3 1 13 1 4 2 3 1 5 3 8 1 6 3 4 2 7 4 12 1 8 4 5 1 9 5 6 1 10 5 10 1 11 6 7 2 12 6 14 1 13 7 8 1 14 8 9 2 15 9 18 1 16 10 11 1 17 10 15 1 18 10 16 1 19 11 12 2 20 11 17 1 @MOLECULE ZINC08034818 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1974 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3639 3 N1 0.0215 -0.6552 1.1159 N.2 1 <0> -0.7227 4 O1 0.0001 -0.6723 -1.1701 O.3 1 <0> -0.4730 5 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0907 6 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0828 7 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0857 8 H4 -0.0151 -0.0998 -1.9492 H 1 <0> 0.4093 9 H5 0.0229 -0.1748 1.9586 H 1 <0> 0.3608 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 7 3 9 1 8 4 8 1 @MOLECULE ZINC03869385 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3591 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5872 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5376 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1105 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3063 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.6060 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4603 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2518 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4561 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3174 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1126 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0336 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0852 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0459 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0833 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0855 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.0954 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3427 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1560 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7590 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.2152 22 O3 1.7965 -9.6490 -1.1269 O.2 1 <0> -1.1136 23 O4 2.3226 -8.6204 -3.4297 O.3 1 <0> -0.8964 24 O5 3.8629 -8.2278 -1.4022 O.3 1 <0> -1.1057 25 O6 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5308 26 O7 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5190 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6084 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1028 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0880 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1772 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4919 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6869 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7247 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4952 35 O10 3.1374 3.4009 -2.3492 O.co2 1 <0> -0.6959 36 O11 3.0784 5.3882 -1.6373 O.co2 1 <0> -0.7115 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1865 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2107 39 H8 2.2858 -6.5248 0.4118 H 1 <0> 0.0736 40 H9 0.7977 -7.5004 0.4561 H 1 <0> 0.0702 41 H10 0.9424 -5.3509 3.2441 H 1 <0> 0.3733 42 H11 1.0102 -3.2674 3.2710 H 1 <0> 0.3715 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4051 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0512 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0756 46 H15 2.8113 -9.3923 -3.7464 H 1 <0> 0.4113 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 46 1 35 25 41 1 36 26 42 1 37 27 28 1 38 27 43 1 39 28 29 1 40 28 30 1 41 28 34 1 42 30 31 1 43 30 44 1 44 30 45 1 45 31 32 2 46 31 33 1 47 34 35 2 48 34 36 1 @MOLECULE ZINC03869386 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3622 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5864 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5379 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1195 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3178 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5888 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4776 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2203 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4483 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3255 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1183 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0353 13 H2 1.0049 -3.3620 -2.1613 H 1 <0> 0.0877 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0472 15 H3 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0878 16 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0893 17 H4 1.6612 -5.9520 -0.7219 H 1 <0> 0.1070 18 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3461 19 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1408 20 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7566 21 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2154 22 O3 0.0407 -9.2492 2.1635 O.2 1 <0> -1.1141 23 O4 2.0795 -8.4854 3.5409 O.3 1 <0> -0.8959 24 O5 -0.2208 -7.3573 3.8121 O.3 1 <0> -1.1074 25 O6 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5353 26 O7 -0.9585 -2.7212 -1.8777 O.3 1 <0> -0.5224 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6091 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1024 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0889 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1768 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4909 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6855 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7247 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4964 35 O10 3.1374 3.4009 -2.3492 O.co2 1 <0> -0.6981 36 O11 3.0784 5.3882 -1.6373 O.co2 1 <0> -0.7106 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1883 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2111 39 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0684 40 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0672 41 H10 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3806 42 H11 -1.2574 -2.9105 -2.7776 H 1 <0> 0.3751 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4042 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0504 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0758 46 H15 1.9334 -9.1247 4.2515 H 1 <0> 0.4111 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 46 1 35 25 41 1 36 26 42 1 37 27 28 1 38 27 43 1 39 28 29 1 40 28 30 1 41 28 34 1 42 30 31 1 43 30 44 1 44 30 45 1 45 31 32 2 46 31 33 1 47 34 35 2 48 34 36 1 @MOLECULE ZINC03869387 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3606 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5862 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5379 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1175 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3146 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5916 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4752 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2278 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4469 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3220 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1131 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0321 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0923 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0483 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0904 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0872 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0960 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3425 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1522 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7583 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2145 22 O3 2.4667 -9.5473 -0.3793 O.2 1 <0> -1.1134 23 O4 3.3671 -8.6465 -2.6188 O.3 1 <0> -0.8964 24 O5 4.3832 -7.9065 -0.3699 O.3 1 <0> -1.1057 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5431 26 O7 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5308 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6079 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1025 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0885 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1772 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4918 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6873 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7242 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4954 35 O10 3.1374 3.4009 -2.3492 O.co2 1 <0> -0.6961 36 O11 3.0784 5.3882 -1.6373 O.co2 1 <0> -0.7110 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1876 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2156 39 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0670 40 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0754 41 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3784 42 H11 -1.1790 -2.9622 2.7909 H 1 <0> 0.3761 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4052 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0513 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0759 46 H15 3.9908 -9.3743 -2.7467 H 1 <0> 0.4113 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 46 1 35 25 41 1 36 26 42 1 37 27 28 1 38 27 43 1 39 28 29 1 40 28 30 1 41 28 34 1 42 30 31 1 43 30 44 1 44 30 45 1 45 31 32 2 46 31 33 1 47 34 35 2 48 34 36 1 @MOLECULE ZINC03869388 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3598 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5887 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5384 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1165 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3204 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.6031 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4719 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2258 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4499 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3131 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1337 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0409 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0882 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0459 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0891 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0753 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.1000 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3318 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1548 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7569 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2188 22 O3 4.0709 -8.9002 0.0378 O.2 1 <0> -1.1139 23 O4 5.0570 -7.6802 2.0814 O.3 1 <0> -0.8944 24 O5 2.6502 -8.5990 2.1008 O.3 1 <0> -1.1095 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5400 26 O7 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5262 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.6094 28 C11 3.3458 3.6915 -0.0110 C.3 1 <0> 0.1027 29 H5 2.4883 3.9974 0.5884 H 1 <0> 0.0881 30 C12 4.6238 4.2809 0.5892 C.3 1 <0> -0.1770 31 C13 4.7297 3.8799 2.0380 C.2 1 <0> 0.4915 32 O8 3.8632 3.1870 2.5437 O.co2 1 <0> -0.6863 33 O9 5.6818 4.2484 2.7046 O.co2 1 <0> -0.7247 34 C14 3.1764 4.1921 -1.4223 C.2 1 <0> 0.4961 35 O10 3.1374 3.4009 -2.3492 O.co2 1 <0> -0.6968 36 O11 3.0784 5.3882 -1.6373 O.co2 1 <0> -0.7118 37 H6 -0.9693 1.8187 0.0257 H 1 <0> 0.1856 38 H7 3.4551 -2.9572 -0.0459 H 1 <0> 0.2049 39 H8 1.1872 -6.8935 0.1958 H 1 <0> 0.0718 40 H9 2.3024 -7.0301 -1.1848 H 1 <0> 0.0693 41 H10 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3763 42 H11 0.5081 -2.6999 -3.3052 H 1 <0> 0.3767 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4045 44 H13 5.4889 3.9037 0.0437 H 1 <0> 0.0507 45 H14 4.5927 5.3678 0.5144 H 1 <0> 0.0754 46 H15 5.4448 -8.4786 2.4651 H 1 <0> 0.4111 @BOND 1 1 6 ar 2 1 2 ar 3 1 37 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 38 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 39 1 29 19 40 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 46 1 35 25 41 1 36 26 42 1 37 27 28 1 38 27 43 1 39 28 29 1 40 28 30 1 41 28 34 1 42 30 31 1 43 30 44 1 44 30 45 1 45 31 32 2 46 31 33 1 47 34 35 2 48 34 36 1 @MOLECULE ZINC03871401 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3388 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6032 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4972 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0826 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3386 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5330 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4446 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3015 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4849 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2823 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1048 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.1391 13 H2 -0.6379 -2.9378 1.7794 H 1 <0> 0.0746 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0638 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0739 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0568 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0775 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3504 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1434 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7588 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2105 22 O3 2.4667 -9.5473 -0.3793 O.2 1 <0> -1.1142 23 O4 3.3671 -8.6465 -2.6188 O.3 1 <0> -0.8973 24 O5 4.3832 -7.9065 -0.3699 O.3 1 <0> -1.1040 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5088 26 O7 1.3284 -3.3706 2.3113 O.3 1 <0> -0.7083 27 P2 1.3144 -2.3807 3.5810 P.3 1 <0> 2.1245 28 O8 0.9411 -0.9336 3.1109 O.2 1 <0> -1.1725 29 O9 0.2557 -2.8811 4.6217 O.3 1 <0> -1.1897 30 O10 2.7329 -2.3641 4.2458 O.3 1 <0> -1.1688 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8333 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1886 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2166 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0807 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0630 36 H9 0.1132 -6.7179 2.3369 H 1 <0> 0.3607 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3965 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4126 39 H12 3.9908 -9.3743 -2.7467 H 1 <0> 0.4082 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 36 1 36 26 27 1 37 27 28 2 38 27 29 1 39 27 30 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC03871402 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3540 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5986 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4849 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1144 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3175 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4705 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4712 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2516 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4816 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2751 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1430 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.1536 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0717 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0679 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0824 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0284 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0838 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3344 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1451 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7557 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2140 22 O3 4.0709 -8.9002 0.0378 O.2 1 <0> -1.1127 23 O4 5.0570 -7.6802 2.0814 O.3 1 <0> -0.8958 24 O5 2.6502 -8.5990 2.1008 O.3 1 <0> -1.1079 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5134 26 O7 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.7130 27 P2 -2.0474 -2.4431 -2.5666 P.3 1 <0> 2.1116 28 O8 -1.6170 -0.9654 -2.2738 O.2 1 <0> -1.1579 29 O9 -1.6978 -2.8047 -4.0503 O.3 1 <0> -1.1903 30 O10 -3.5909 -2.5916 -2.3427 O.3 1 <0> -1.1674 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8362 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1980 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2147 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0735 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0703 36 H9 -0.0292 -6.7795 -1.6258 H 1 <0> 0.3620 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3984 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4099 39 H12 5.4448 -8.4786 2.4651 H 1 <0> 0.4095 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 36 1 36 26 27 1 37 27 28 2 38 27 29 1 39 27 30 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC03871403 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3574 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5983 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4934 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1025 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3541 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5014 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4587 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2643 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4817 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2867 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1136 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.1412 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0808 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0637 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0887 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0530 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0854 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3573 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1437 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7570 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2124 22 O3 2.4667 -9.5473 -0.3793 O.2 1 <0> -1.1134 23 O4 3.3671 -8.6465 -2.6188 O.3 1 <0> -0.8966 24 O5 4.3832 -7.9065 -0.3699 O.3 1 <0> -1.1066 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5339 26 O7 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.7288 27 P2 -0.8330 -1.7881 3.1733 P.3 1 <0> 2.1224 28 O8 -0.3413 -2.6057 4.4160 O.2 1 <0> -1.1873 29 O9 0.1664 -0.6150 2.8913 O.3 1 <0> -1.1644 30 O10 -2.2569 -1.2027 3.4635 O.3 1 <0> -1.1702 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8367 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1907 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2176 34 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0731 35 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0675 36 H9 0.1132 -6.7179 2.3369 H 1 <0> 0.3694 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3968 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4096 39 H12 3.9908 -9.3743 -2.7467 H 1 <0> 0.4090 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 36 1 36 26 27 1 37 27 28 2 38 27 29 1 39 27 30 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC03871404 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3548 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6012 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.4847 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1078 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3254 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.4719 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4514 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2657 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4861 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2834 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1323 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.1415 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0875 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0652 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0923 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0374 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0898 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3426 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1457 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7546 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2157 22 O3 4.0709 -8.9002 0.0378 O.2 1 <0> -1.1134 23 O4 5.0570 -7.6802 2.0814 O.3 1 <0> -0.8952 24 O5 2.6502 -8.5990 2.1008 O.3 1 <0> -1.1098 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5468 26 O7 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.7288 27 P2 -0.1239 -1.5846 -3.3408 P.3 1 <0> 2.1093 28 O8 -1.1161 -2.4558 -4.1840 O.2 1 <0> -1.1890 29 O9 -0.9345 -0.5677 -2.4673 O.3 1 <0> -1.1511 30 O10 0.8308 -0.8005 -4.3042 O.3 1 <0> -1.1683 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8376 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.1900 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2081 34 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0695 35 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0693 36 H9 -0.0292 -6.7795 -1.6258 H 1 <0> 0.3738 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.3961 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4088 39 H12 5.4448 -8.4786 2.4651 H 1 <0> 0.4092 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 36 1 36 26 27 1 37 27 28 2 38 27 29 1 39 27 30 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC08215882 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0789 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2746 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1810 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5256 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6898 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5001 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6593 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4308 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5581 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5236 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2947 12 H2 -3.2193 -2.1584 0.1071 H 1 <0> 0.1169 13 C7 -2.4992 -3.6565 -1.3014 C.3 1 <0> -0.1896 14 C8 -3.1605 -4.9757 -0.8435 C.3 1 <0> 0.0814 15 H3 -2.5046 -5.8223 -1.0463 H 1 <0> 0.0877 16 C9 -3.3514 -4.7913 0.6783 C.3 1 <0> 0.0891 17 H4 -4.3537 -4.4206 0.8929 H 1 <0> 0.0959 18 O3 -2.3620 -3.8096 1.0602 O.3 1 <0> -0.3368 19 C10 -3.1055 -6.1124 1.4099 C.3 1 <0> 0.1429 20 O4 -3.3996 -5.9498 2.7988 O.3 1 <0> -0.7657 21 P1 -3.2516 -7.1409 3.8718 P.3 1 <0> 2.2975 22 O5 -4.0803 -8.3590 3.4066 O.2 1 <0> -1.1078 23 O6 -1.7651 -7.5446 3.9913 O.3 1 <0> -1.1048 24 O7 -3.7891 -6.6419 5.3051 O.3 1 <0> -1.0894 25 P2 -4.1964 -7.3925 6.6699 P.3 1 <0> 2.2771 26 O8 -3.1299 -8.4572 7.0102 O.2 1 <0> -1.1132 27 O9 -4.2843 -6.3193 7.8669 O.3 1 <0> -0.9094 28 O10 -5.5695 -8.0778 6.4908 O.3 1 <0> -1.1133 29 O11 -4.4217 -5.1546 -1.4911 O.3 1 <0> -0.5511 30 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0779 31 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0665 32 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0685 33 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1776 34 H9 -3.1353 -3.1397 -2.0199 H 1 <0> 0.0942 35 H10 -1.5163 -3.8510 -1.7306 H 1 <0> 0.0933 36 H11 -3.7492 -6.8855 0.9903 H 1 <0> 0.0757 37 H12 -2.0621 -6.4046 1.2913 H 1 <0> 0.0634 38 H13 -4.3640 -5.2163 -2.4544 H 1 <0> 0.3785 39 H14 -4.5258 -6.7021 8.7214 H 1 <0> 0.4049 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 1 23 14 16 1 24 14 29 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 36 1 30 19 37 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 27 39 1 40 29 38 1 @MOLECULE ZINC03813042 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1624 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5010 3 O1 0.0203 -0.6161 1.0490 O.2 1 <0> -0.4698 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6150 5 C3 0.0189 -2.0622 -1.1765 C.2 1 <0> 0.2229 6 N2 0.0342 -2.8992 -0.1578 N.2 1 <0> -0.3133 7 N3 0.0506 -4.1518 -0.3231 N.2 1 <0> -0.1306 8 C4 0.0525 -4.6369 -1.5486 C.2 1 <0> -0.4261 9 S1 0.0209 -3.1183 -2.4906 S.3 1 <0> 0.1375 10 S2 0.0731 -6.3097 -2.1017 S.o2 1 <0> 2.6009 11 O2 -1.2748 -6.7592 -2.0864 O.2 1 <0> -1.0365 12 O3 0.8728 -6.3393 -3.2760 O.2 1 <0> -1.0415 13 N4 0.8799 -7.1939 -0.9573 N.2 1 <0> -1.3126 14 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1013 15 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0851 16 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1022 17 H4 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4269 18 H5 0.9999 -8.1489 -1.0779 H 1 <0> 0.3298 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 17 1 9 5 9 1 10 5 6 2 11 6 7 1 12 7 8 2 13 8 9 1 14 8 10 1 15 10 11 2 16 10 12 2 17 10 13 1 18 13 18 1 @MOLECULE ZINC00388611 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1062 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0807 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0851 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0851 5 N1 -0.6984 1.5583 1.2133 N.am 1 <0> -0.5486 6 C2 -0.8390 2.8830 1.4264 C.2 1 <0> 0.5865 7 O1 -0.3994 3.6863 0.6223 O.2 1 <0> -0.4970 8 C3 -1.5002 3.3280 2.5889 C.2 1 <0> -0.0948 9 C4 -1.9853 2.4071 3.4764 C.2 1 <0> 0.3419 10 N2 -2.5750 3.0963 4.5051 N.am 1 <0> -0.6104 11 H4 -3.0041 2.6983 5.2786 H 1 <0> 0.4420 12 C5 -2.4604 4.4164 4.2649 C.2 1 <0> 0.6759 13 O2 -2.8782 5.3051 4.9840 O.2 1 <0> -0.5362 14 N3 -1.8069 4.5938 3.0989 N.am 1 <0> -0.4936 15 C6 -1.4774 5.8795 2.4787 C.3 1 <0> 0.1001 16 N4 -1.8174 1.0664 3.2152 N.am 1 <0> -0.6157 17 C7 -1.1869 0.6671 2.0947 C.2 1 <0> 0.7142 18 O3 -1.0523 -0.5218 1.8775 O.2 1 <0> -0.5226 19 H5 -2.2910 6.1846 1.8206 H 1 <0> 0.0749 20 H6 -1.3364 6.6317 3.2548 H 1 <0> 0.0910 21 H7 -0.5597 5.7788 1.8992 H 1 <0> 0.0960 22 H8 -2.1579 0.4064 3.8392 H 1 <0> 0.4393 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 17 am 6 5 6 am 7 6 7 2 8 6 8 1 9 8 14 1 10 8 9 2 11 9 10 1 12 9 16 1 13 10 11 1 14 10 12 am 15 12 13 2 16 12 14 am 17 14 15 1 18 15 19 1 19 15 20 1 20 15 21 1 21 16 17 am 22 16 22 1 23 17 18 2 @MOLECULE ZINC03870237 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0183 1.4968 0.0103 C.3 1 <0> -0.0841 2 C2 1.4110 2.0429 -0.0004 C.3 1 <0> 0.0727 3 H1 1.3910 3.1175 -0.1816 H 1 <0> 0.0526 4 C3 2.1904 1.3457 -1.1222 C.3 1 <0> 0.1032 5 H2 3.1664 1.8171 -1.2376 H 1 <0> 0.0654 6 C4 2.3718 -0.1262 -0.7457 C.3 1 <0> 0.2180 7 H3 3.0768 -0.2032 0.0820 H 1 <0> 0.0826 8 C5 1.0559 -0.7205 -0.3355 C.2 1 <0> -0.1201 9 C6 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1779 10 C7 -1.2209 -0.7144 0.3919 C.2 1 <0> 0.5195 11 O1 -1.2425 -1.9379 0.3974 O.co2 1 <0> -0.6935 12 O2 -2.2194 -0.0833 0.7117 O.co2 1 <0> -0.7100 13 O3 2.8823 -0.8436 -1.8712 O.3 1 <0> -0.7410 14 P1 4.2879 -1.6284 -1.8467 P.3 1 <0> 2.2052 15 O4 4.2981 -2.6298 -0.6702 O.2 1 <0> -1.1089 16 O5 4.4816 -2.4258 -3.2319 O.3 1 <0> -0.8949 17 O6 5.4406 -0.6149 -1.6704 O.3 1 <0> -1.1119 18 O7 1.4612 1.4455 -2.3471 O.3 1 <0> -0.5278 19 O8 2.0348 1.7798 1.2580 O.3 1 <0> -0.5534 20 H4 -0.5320 1.8463 0.9059 H 1 <0> 0.0713 21 H5 -0.5489 1.8558 -0.8715 H 1 <0> 0.0738 22 H6 0.9673 -1.7966 -0.3161 H 1 <0> 0.1194 23 H7 1.2998 2.3542 -2.6359 H 1 <0> 0.3577 24 H8 1.5830 2.1817 2.0126 H 1 <0> 0.3738 25 H9 5.3093 -2.9226 -3.2873 H 1 <0> 0.4082 @BOND 1 1 9 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 19 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 22 1 16 9 10 1 17 10 11 2 18 10 12 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 16 25 1 24 18 23 1 25 19 24 1 @MOLECULE ZINC24708103 70 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1101 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1527 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5247 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5251 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7069 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1321 7 H1 -3.6522 -1.6939 -0.5616 H 1 <0> 0.1277 8 C5 -3.0463 -3.7608 -0.5987 C.3 1 <0> -0.1214 9 S1 -2.4437 -3.6822 -2.3079 S.3 1 <0> -0.1108 10 S2 -0.4404 -3.2946 -2.1101 S.3 1 <0> -0.1108 11 C6 0.3029 -4.9330 -1.8782 C.3 1 <0> -0.1214 12 C7 0.2208 -5.7202 -3.1875 C.3 1 <0> 0.1321 13 H2 0.7601 -5.1839 -3.9683 H 1 <0> 0.1278 14 C8 0.8383 -7.0813 -2.9948 C.2 1 <0> 0.4962 15 O2 0.1716 -8.0796 -3.1675 O.2 1 <0> -0.5453 16 N2 2.1314 -7.1893 -2.6304 N.am 1 <0> -0.6933 17 C9 2.7316 -8.5125 -2.4431 C.3 1 <0> 0.0511 18 C10 4.1754 -8.3566 -2.0402 C.2 1 <0> 0.4914 19 O3 4.6582 -7.2435 -1.9207 O.co2 1 <0> -0.6919 20 O4 4.8606 -9.3437 -1.8338 O.co2 1 <0> -0.6873 21 N3 -1.1827 -5.8717 -3.5791 N.am 1 <0> -0.7069 22 C11 -1.5045 -6.0586 -4.8745 C.2 1 <0> 0.5247 23 O5 -0.6321 -6.1013 -5.7160 O.2 1 <0> -0.5251 24 C12 -2.9482 -6.2144 -5.2774 C.3 1 <0> -0.1526 25 C13 -3.0366 -6.4120 -6.7920 C.3 1 <0> -0.1102 26 C14 -4.5024 -6.5702 -7.2010 C.3 1 <0> -0.0497 27 H3 -5.0746 -5.7155 -6.8401 H 1 <0> 0.1360 28 C15 -4.5999 -6.6417 -8.7031 C.2 1 <0> 0.4935 29 O6 -4.9029 -7.6909 -9.2451 O.co2 1 <0> -0.6776 30 O7 -4.3757 -5.6503 -9.3765 O.co2 1 <0> -0.6357 31 N4 -5.0436 -7.8041 -6.6159 N.4 1 <0> -0.6143 32 C16 -3.5150 -2.4264 1.4381 C.2 1 <0> 0.4963 33 O8 -2.7947 -2.0831 2.3514 O.2 1 <0> -0.5452 34 N5 -4.7632 -2.8662 1.6930 N.am 1 <0> -0.6933 35 C17 -5.2499 -2.9297 3.0733 C.3 1 <0> 0.0511 36 C18 -6.6637 -3.4513 3.0840 C.2 1 <0> 0.4914 37 O9 -7.2138 -3.7430 2.0358 O.co2 1 <0> -0.6919 38 O10 -7.2574 -3.5816 4.1409 O.co2 1 <0> -0.6873 39 C19 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0498 40 H4 1.9535 1.6326 -0.8497 H 1 <0> 0.1360 41 C20 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4936 42 O11 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6776 43 O12 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6356 44 N6 2.0906 1.6690 1.2464 N.4 1 <0> -0.6143 45 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1179 46 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0893 47 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.1079 48 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0850 49 H9 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4055 50 H10 -2.4084 -4.4280 -0.0189 H 1 <0> 0.1050 51 H11 -4.0688 -4.1381 -0.5910 H 1 <0> 0.1436 52 H12 1.3471 -4.8203 -1.5868 H 1 <0> 0.1436 53 H13 -0.2364 -5.4693 -1.0973 H 1 <0> 0.1050 54 H14 2.6646 -6.3908 -2.4922 H 1 <0> 0.4068 55 H15 2.1924 -9.0488 -1.6622 H 1 <0> 0.0663 56 H16 2.6732 -9.0733 -3.3759 H 1 <0> 0.0663 57 H17 -1.8804 -5.8375 -2.9061 H 1 <0> 0.4055 58 H18 -3.3749 -7.0811 -4.7724 H 1 <0> 0.0850 59 H19 -3.5029 -5.3197 -4.9947 H 1 <0> 0.1079 60 H20 -2.6100 -5.5453 -7.2970 H 1 <0> 0.1180 61 H21 -2.4819 -7.3067 -7.0747 H 1 <0> 0.0893 62 H22 -4.5139 -8.5953 -6.9500 H 1 <0> 0.4321 63 H23 -4.9784 -7.7562 -5.6101 H 1 <0> 0.4134 64 H24 -5.3394 -3.1407 0.9625 H 1 <0> 0.4068 65 H25 -4.6121 -3.5968 3.6531 H 1 <0> 0.0663 66 H26 -5.2272 -1.9324 3.5128 H 1 <0> 0.0663 67 H27 2.1039 0.6630 1.3237 H 1 <0> 0.4134 68 H28 3.0372 2.0182 1.2392 H 1 <0> 0.4303 69 H29 -6.0103 -7.9085 -6.8856 H 1 <0> 0.4303 70 H30 1.5937 2.0603 2.0325 H 1 <0> 0.4321 @BOND 1 1 2 1 2 1 39 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 32 1 15 8 9 1 16 8 50 1 17 8 51 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 21 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 21 22 am 36 21 57 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 58 1 41 24 59 1 42 25 26 1 43 25 60 1 44 25 61 1 45 26 27 1 46 26 28 1 47 26 31 1 48 28 29 2 49 28 30 1 50 31 62 1 51 31 63 1 52 31 69 1 53 32 33 2 54 32 34 am 55 34 35 1 56 34 64 1 57 35 36 1 58 35 65 1 59 35 66 1 60 36 37 2 61 36 38 1 62 39 40 1 63 39 41 1 64 39 44 1 65 41 42 2 66 41 43 1 67 44 67 1 68 44 68 1 69 44 70 1 @MOLECULE ZINC37256276 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3445 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.6008 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5016 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1005 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3094 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5522 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4481 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2964 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4776 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3037 11 H1 -0.2916 -2.9008 -0.6079 H 1 <0> 0.1148 12 C7 0.1897 -3.4769 1.4271 C.3 1 <0> 0.0697 13 H2 -0.8899 -3.3913 1.5509 H 1 <0> 0.0856 14 C8 0.6413 -4.9463 1.6104 C.3 1 <0> -0.1851 15 C9 0.7433 -5.4398 0.1446 C.3 1 <0> 0.0800 16 H3 -0.2394 -5.7183 -0.2359 H 1 <0> 0.0928 17 O1 1.2544 -4.2893 -0.5663 O.3 1 <0> -0.3441 18 C10 1.7137 -6.6180 0.0392 C.3 1 <0> 0.1389 19 O2 1.7013 -7.1273 -1.2960 O.3 1 <0> -0.7640 20 P1 2.6062 -8.3725 -1.7679 P.3 1 <0> 2.2880 21 O3 4.0887 -8.0847 -1.4417 O.2 1 <0> -1.0983 22 O4 2.1536 -9.6490 -1.0245 O.3 1 <0> -1.1111 23 O5 2.4378 -8.5873 -3.3546 O.3 1 <0> -1.0978 24 P2 3.2589 -9.4157 -4.4644 P.3 1 <0> 2.3537 25 O6 4.7737 -9.2799 -4.1921 O.2 1 <0> -1.1048 26 O7 2.8553 -10.9055 -4.3982 O.3 1 <0> -1.1156 27 O8 2.9222 -8.8329 -5.9270 O.3 1 <0> -1.0987 28 P3 3.6041 -8.9886 -7.3771 P.3 1 <0> 2.2759 29 O9 3.9504 -10.4734 -7.6267 O.2 1 <0> -1.1169 30 O10 2.5795 -8.4788 -8.5095 O.3 1 <0> -0.9091 31 O11 4.8955 -8.1423 -7.4325 O.3 1 <0> -1.1163 32 O12 0.8671 -2.6237 2.3519 O.3 1 <0> -0.5464 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8244 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.1972 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2261 36 H6 1.6107 -4.9964 2.1061 H 1 <0> 0.0992 37 H7 -0.1060 -5.5170 2.1618 H 1 <0> 0.0965 38 H8 2.7200 -6.2836 0.2912 H 1 <0> 0.0646 39 H9 1.4081 -7.4034 0.7304 H 1 <0> 0.0709 40 H10 0.6487 -2.7954 3.2781 H 1 <0> 0.3799 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4042 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4183 43 H13 2.9248 -8.5438 -9.4104 H 1 <0> 0.3998 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC12496598 76 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1919 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0736 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0615 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0877 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1105 6 C4 0.8700 -2.0108 1.1719 C.2 1 <0> 0.5637 7 O1 1.9110 -2.5144 0.8063 O.2 1 <0> -0.5199 8 N1 -0.1725 -2.7928 1.5159 N.am 1 <0> -0.6029 9 C5 -1.4915 -2.3156 1.9696 C.3 1 <0> 0.0941 10 C6 -2.4670 -3.4726 1.6388 C.3 1 <0> -0.1317 11 C7 -1.5901 -4.7159 1.9426 C.3 1 <0> -0.1285 12 C8 -0.1846 -4.2628 1.4948 C.3 1 <0> 0.1209 13 H3 0.5650 -4.6496 2.1852 H 1 <0> 0.1026 14 C9 0.0958 -4.7577 0.0993 C.2 1 <0> 0.5135 15 O2 0.2886 -3.9648 -0.7980 O.2 1 <0> -0.5160 16 N2 0.1324 -6.0814 -0.1517 N.am 1 <0> -0.7121 17 C10 0.4051 -6.5624 -1.5083 C.3 1 <0> 0.1391 18 H4 -0.0407 -5.8802 -2.2321 H 1 <0> 0.1082 19 C11 1.9172 -6.6269 -1.7323 C.3 1 <0> -0.1241 20 C12 2.5014 -5.2139 -1.6789 C.3 1 <0> -0.1246 21 C13 4.0136 -5.2784 -1.9028 C.3 1 <0> 0.0926 22 N3 4.5730 -3.9253 -1.8517 N.pl3 1 <0> -0.6825 23 C14 5.9160 -3.7335 -2.0264 C.cat 1 <0> 0.7374 24 N4 6.4246 -2.5033 -1.9799 N.pl3 1 <0> -0.7983 25 N5 6.7152 -4.7768 -2.2430 N.pl3 1 <0> -0.7965 26 C15 -0.1876 -7.9370 -1.6824 C.2 1 <0> 0.5038 27 O3 -0.7795 -8.4630 -0.7637 O.2 1 <0> -0.5293 28 N6 -0.0600 -8.5818 -2.8590 N.am 1 <0> -0.6898 29 C16 -0.6361 -9.9181 -3.0283 C.3 1 <0> 0.0746 30 H5 -1.5666 -9.9866 -2.4647 H 1 <0> 0.0859 31 C17 -0.9185 -10.1676 -4.5111 C.3 1 <0> -0.1109 32 C18 -1.9978 -9.1972 -4.9951 C.3 1 <0> -0.1164 33 C19 -2.2802 -9.4467 -6.4780 C.3 1 <0> -0.1529 34 C20 -3.3595 -8.4763 -6.9620 C.3 1 <0> -0.0096 35 N7 -3.6306 -8.7159 -8.3858 N.4 1 <0> -0.6383 36 C21 0.3357 -10.9521 -2.5210 C.2 1 <0> 0.4885 37 O4 -0.0774 -12.0008 -2.0562 O.co2 1 <0> -0.6826 38 O5 1.5351 -10.7400 -2.5755 O.co2 1 <0> -0.6892 39 N8 2.0803 0.0928 1.2939 N.3 1 <0> -0.8222 40 O6 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5535 41 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0653 42 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0670 43 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0728 44 H9 -1.4778 -2.1261 3.0429 H 1 <0> 0.0786 45 H10 -1.7754 -1.4134 1.4279 H 1 <0> 0.0771 46 H11 -3.3421 -3.4435 2.2881 H 1 <0> 0.0937 47 H12 -2.7603 -3.4483 0.5893 H 1 <0> 0.0767 48 H13 -1.6038 -4.9465 3.0079 H 1 <0> 0.0948 49 H14 -1.9210 -5.5737 1.3571 H 1 <0> 0.0924 50 H15 -0.0217 -6.7155 0.5660 H 1 <0> 0.4129 51 H16 2.3740 -7.2386 -0.9542 H 1 <0> 0.0824 52 H17 2.1215 -7.0679 -2.7079 H 1 <0> 0.0846 53 H18 2.0446 -4.6022 -2.4569 H 1 <0> 0.0829 54 H19 2.2971 -4.7729 -0.7032 H 1 <0> 0.0959 55 H20 4.4703 -5.8900 -1.1248 H 1 <0> 0.0896 56 H21 4.2179 -5.7194 -2.8785 H 1 <0> 0.0891 57 H22 3.9909 -3.1655 -1.6940 H 1 <0> 0.4400 58 H23 5.8426 -1.7435 -1.8222 H 1 <0> 0.4401 59 H24 6.3448 -5.6726 -2.2768 H 1 <0> 0.4401 60 H25 7.6676 -4.6407 -2.3669 H 1 <0> 0.4379 61 H26 0.4134 -8.1611 -3.5938 H 1 <0> 0.3900 62 H27 -0.0056 -10.0119 -5.0861 H 1 <0> 0.0690 63 H28 -1.2636 -11.1925 -4.6478 H 1 <0> 0.0827 64 H29 -2.9107 -9.3529 -4.4202 H 1 <0> 0.0742 65 H30 -1.6527 -8.1723 -4.8585 H 1 <0> 0.0692 66 H31 -1.3673 -9.2910 -7.0529 H 1 <0> 0.0869 67 H32 -2.6253 -10.4716 -6.6147 H 1 <0> 0.0900 68 H33 -4.2723 -8.6320 -6.3871 H 1 <0> 0.1335 69 H34 -3.0143 -7.4514 -6.8253 H 1 <0> 0.1310 70 H35 -2.7855 -8.5718 -8.9180 H 1 <0> 0.4341 71 H36 -3.9500 -9.6646 -8.5123 H 1 <0> 0.4361 72 H37 2.6180 -0.1484 0.4749 H 1 <0> 0.3537 73 H38 0.2557 -0.1806 -1.9994 H 1 <0> 0.3784 74 H39 7.3770 -2.3672 -2.1038 H 1 <0> 0.4379 75 H40 -4.3423 -8.0759 -8.7050 H 1 <0> 0.4359 76 H41 2.0213 1.0938 1.4059 H 1 <0> 0.3490 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 40 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 2 12 6 8 am 13 8 12 1 14 8 9 1 15 9 10 1 16 9 44 1 17 9 45 1 18 10 11 1 19 10 46 1 20 10 47 1 21 11 12 1 22 11 48 1 23 11 49 1 24 12 13 1 25 12 14 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 50 1 30 17 18 1 31 17 19 1 32 17 26 1 33 19 20 1 34 19 51 1 35 19 52 1 36 20 21 1 37 20 53 1 38 20 54 1 39 21 22 1 40 21 55 1 41 21 56 1 42 22 23 1 43 22 57 1 44 23 24 2 45 23 25 1 46 24 58 1 47 24 74 1 48 25 59 1 49 25 60 1 50 26 27 2 51 26 28 am 52 28 29 1 53 28 61 1 54 29 30 1 55 29 31 1 56 29 36 1 57 31 32 1 58 31 62 1 59 31 63 1 60 32 33 1 61 32 64 1 62 32 65 1 63 33 34 1 64 33 66 1 65 33 67 1 66 34 35 1 67 34 68 1 68 34 69 1 69 35 70 1 70 35 71 1 71 35 75 1 72 36 37 2 73 36 38 1 74 39 72 1 75 39 76 1 76 40 73 1 @MOLECULE ZINC37256278 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3486 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5989 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5045 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1045 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2999 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5470 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4752 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2753 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4680 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2938 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1420 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0788 13 H2 0.6106 -2.7604 -2.1639 H 1 <0> 0.0746 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> -0.1819 15 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0619 16 H3 2.7313 -4.5279 -0.9770 H 1 <0> 0.0864 17 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3216 18 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1396 19 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7648 20 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2883 21 O3 2.5758 -8.7172 1.8888 O.2 1 <0> -1.0986 22 O4 4.3043 -8.8016 0.0529 O.3 1 <0> -1.1106 23 O5 4.8912 -7.6599 2.2866 O.3 1 <0> -1.0976 24 P2 5.6132 -8.5476 3.4192 P.3 1 <0> 2.3539 25 O6 4.5641 -9.4373 4.1227 O.2 1 <0> -1.1051 26 O7 6.6902 -9.4411 2.7643 O.3 1 <0> -1.1155 27 O8 6.3062 -7.5773 4.5010 O.3 1 <0> -1.0985 28 P3 6.8968 -7.7954 5.9828 P.3 1 <0> 2.2761 29 O9 7.7590 -9.0771 6.0100 O.2 1 <0> -1.1170 30 O10 7.8041 -6.5295 6.3906 O.3 1 <0> -0.9090 31 O11 5.7306 -7.9377 6.9862 O.3 1 <0> -1.1165 32 O12 -1.2629 -3.4375 -1.5727 O.3 1 <0> -0.5464 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8223 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2001 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2279 36 H6 -0.0769 -5.6365 -1.5371 H 1 <0> 0.1040 37 H7 1.1180 -4.9860 -2.7076 H 1 <0> 0.0964 38 H8 1.1872 -6.8935 0.1958 H 1 <0> 0.0673 39 H9 2.3024 -7.0301 -1.1848 H 1 <0> 0.0713 40 H10 -1.5915 -3.6370 -2.4600 H 1 <0> 0.3839 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4055 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4192 43 H13 8.1935 -6.5927 7.2734 H 1 <0> 0.3998 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC37256281 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3485 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5982 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5036 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1026 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3004 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5461 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4656 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2853 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4714 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3036 11 H1 -0.2916 -2.9008 -0.6079 H 1 <0> 0.1186 12 C7 0.1897 -3.4769 1.4271 C.3 1 <0> 0.0728 13 H2 0.7082 -2.8276 2.1326 H 1 <0> 0.0753 14 C8 0.6413 -4.9463 1.6104 C.3 1 <0> -0.1827 15 C9 0.7433 -5.4398 0.1446 C.3 1 <0> 0.0814 16 H3 -0.2394 -5.7183 -0.2359 H 1 <0> 0.0942 17 O1 1.2544 -4.2893 -0.5663 O.3 1 <0> -0.3420 18 C10 1.7137 -6.6180 0.0392 C.3 1 <0> 0.1382 19 O2 1.7013 -7.1273 -1.2960 O.3 1 <0> -0.7637 20 P1 2.6062 -8.3725 -1.7679 P.3 1 <0> 2.2883 21 O3 4.0887 -8.0847 -1.4417 O.2 1 <0> -1.0986 22 O4 2.1536 -9.6490 -1.0245 O.3 1 <0> -1.1112 23 O5 2.4378 -8.5873 -3.3546 O.3 1 <0> -1.0978 24 P2 3.2589 -9.4157 -4.4644 P.3 1 <0> 2.3540 25 O6 4.7737 -9.2799 -4.1921 O.2 1 <0> -1.1050 26 O7 2.8553 -10.9055 -4.3982 O.3 1 <0> -1.1157 27 O8 2.9222 -8.8329 -5.9270 O.3 1 <0> -1.0987 28 P3 3.6041 -8.9886 -7.3771 P.3 1 <0> 2.2761 29 O9 3.9504 -10.4734 -7.6267 O.2 1 <0> -1.1169 30 O10 2.5795 -8.4788 -8.5095 O.3 1 <0> -0.9091 31 O11 4.8955 -8.1423 -7.4325 O.3 1 <0> -1.1165 32 O12 -1.2253 -3.3617 1.5902 O.3 1 <0> -0.5480 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8225 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2001 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2318 36 H6 1.6107 -4.9964 2.1061 H 1 <0> 0.0972 37 H7 -0.1060 -5.5170 2.1618 H 1 <0> 0.1002 38 H8 2.7200 -6.2836 0.2912 H 1 <0> 0.0642 39 H9 1.4081 -7.4034 0.7304 H 1 <0> 0.0712 40 H10 -1.5363 -3.5660 2.4827 H 1 <0> 0.3832 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4055 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4189 43 H13 2.9248 -8.5438 -9.4104 H 1 <0> 0.3998 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC37256284 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3478 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5987 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5018 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.0995 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2996 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5517 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4527 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.3016 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4816 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3068 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1263 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> 0.0664 13 H2 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0886 14 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> -0.1800 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0869 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.0999 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3469 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1227 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7618 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2887 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1004 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1122 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0977 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.3543 25 O6 1.1221 -8.5363 6.1057 O.2 1 <0> -1.1055 26 O7 2.2646 -10.4987 5.0062 O.3 1 <0> -1.1159 27 O8 3.6732 -8.4744 5.7512 O.3 1 <0> -1.0986 28 P3 4.3417 -8.5200 7.2152 P.3 1 <0> 2.2761 29 O9 4.1205 -9.9161 7.8390 O.2 1 <0> -1.1170 30 O10 5.9208 -8.2308 7.0933 O.3 1 <0> -0.9089 31 O11 3.6891 -7.4454 8.1131 O.3 1 <0> -1.1165 32 O12 1.2631 -3.3212 -2.3772 O.3 1 <0> -0.5457 33 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8242 34 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2000 35 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2233 36 H6 -1.2187 -5.1017 -0.9498 H 1 <0> 0.1004 37 H7 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0985 38 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0587 39 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0650 40 H10 1.0450 -3.5323 -3.2953 H 1 <0> 0.3801 41 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4048 42 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4175 43 H13 6.3893 -8.2428 7.9391 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 3 4 ar 6 3 33 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 35 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 32 1 21 14 15 1 22 14 36 1 23 14 37 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 38 1 29 18 39 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 27 28 1 39 28 29 2 40 28 30 1 41 28 31 1 42 30 43 1 43 32 40 1 44 33 41 1 45 33 42 1 @MOLECULE ZINC13436738 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3094 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1978 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5278 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.7054 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5490 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6591 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4260 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5540 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5271 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.3002 11 H2 4.1755 1.8841 -0.9178 H 1 <0> 0.1095 12 C6 4.4262 1.7997 1.2525 C.3 1 <0> -0.1922 13 C7 5.3258 3.0529 1.3828 C.3 1 <0> 0.0820 14 H3 6.3116 2.8605 0.9593 H 1 <0> 0.0829 15 C8 4.5896 4.1329 0.5665 C.3 1 <0> 0.0846 16 H4 5.2100 4.4516 -0.2711 H 1 <0> 0.1000 17 O3 3.3730 3.5438 0.0733 O.3 1 <0> -0.3483 18 C9 4.2676 5.3317 1.4610 C.3 1 <0> 0.1461 19 O4 3.6906 6.3737 0.6714 O.3 1 <0> -0.7687 20 P1 3.2279 7.7872 1.2880 P.3 1 <0> 2.2896 21 O5 2.2388 7.5433 2.4495 O.2 1 <0> -1.0998 22 O6 4.4644 8.5484 1.8157 O.3 1 <0> -1.1126 23 O7 2.5073 8.6615 0.1441 O.3 1 <0> -1.0983 24 P2 1.5783 9.9763 0.1602 P.3 1 <0> 2.3536 25 O8 0.5913 9.8951 1.3461 O.2 1 <0> -1.1051 26 O9 2.4655 11.2319 0.3136 O.3 1 <0> -1.1161 27 O10 0.7533 10.0674 -1.2194 O.3 1 <0> -1.0984 28 P3 -0.5245 10.9186 -1.7042 P.3 1 <0> 2.2759 29 O11 -0.3646 12.3883 -1.2556 O.2 1 <0> -1.1172 30 O12 -0.6331 10.8562 -3.3094 O.3 1 <0> -0.9092 31 O13 -1.8062 10.3254 -1.0779 O.3 1 <0> -1.1162 32 O14 5.4391 3.4472 2.7516 O.3 1 <0> -0.5380 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1774 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1970 35 H7 3.7751 1.6965 2.1205 H 1 <0> 0.0950 36 H8 5.0279 0.9021 1.1103 H 1 <0> 0.1012 37 H9 3.5619 5.0287 2.2345 H 1 <0> 0.0652 38 H10 5.1840 5.6939 1.9269 H 1 <0> 0.0739 39 H11 5.8440 2.7789 3.3212 H 1 <0> 0.3759 40 H12 -1.3822 11.3484 -3.6723 H 1 <0> 0.3997 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 30 40 1 41 32 39 1 @MOLECULE ZINC13436741 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3116 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1934 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5279 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6938 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5130 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6611 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4272 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5546 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5331 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2967 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1249 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> -0.1928 13 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0819 14 H3 6.5730 1.5192 1.3614 H 1 <0> 0.0883 15 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0942 16 H4 6.2158 0.6434 -0.7666 H 1 <0> 0.1063 17 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3420 18 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1349 19 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7666 20 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2914 21 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1015 22 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1140 23 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0987 24 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.3547 25 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1059 26 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.1165 27 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -1.0987 28 P3 6.0056 1.6086 -9.4731 P.3 1 <0> 2.2764 29 O11 7.2054 1.9784 -10.3735 O.2 1 <0> -1.1172 30 O12 5.4314 0.1689 -9.9086 O.3 1 <0> -0.9089 31 O13 4.8972 2.6737 -9.6289 O.3 1 <0> -1.1168 32 O14 6.1543 3.5028 0.8880 O.3 1 <0> -0.5405 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1707 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1814 35 H7 4.1155 2.4978 2.0773 H 1 <0> 0.0928 36 H8 4.2882 0.7817 1.5734 H 1 <0> 0.1011 37 H9 6.1480 3.5966 -1.5403 H 1 <0> 0.0650 38 H10 7.6330 2.6953 -1.1521 H 1 <0> 0.0634 39 H11 6.1088 3.8548 1.7875 H 1 <0> 0.3741 40 H12 5.1239 0.1288 -10.8245 H 1 <0> 0.3995 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 30 40 1 41 32 39 1 @MOLECULE ZINC13436745 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.4115 0.0098 C.2 1 <0> -0.3106 2 C2 1.1534 2.0845 0.0022 C.2 1 <0> 0.1923 3 N1 2.3333 1.3916 -0.0127 N.am 1 <0> -0.5276 4 C3 2.3379 0.0462 -0.0205 C.2 1 <0> 0.6923 5 O1 3.3978 -0.5494 -0.0342 O.2 1 <0> -0.5079 6 N2 1.1858 -0.6496 -0.0128 N.am 1 <0> -0.6609 7 H1 1.2071 -1.6194 -0.0179 H 1 <0> 0.4275 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5545 9 O2 -1.0408 -0.6329 0.0090 O.2 1 <0> -0.5329 10 C5 3.6034 2.1217 -0.0210 C.3 1 <0> 0.2934 11 H2 3.4230 3.1925 -0.1151 H 1 <0> 0.1250 12 C6 4.4039 1.8227 1.2716 C.3 1 <0> -0.1963 13 C7 5.8535 2.1090 0.7934 C.3 1 <0> 0.0836 14 H3 6.0817 3.1726 0.8622 H 1 <0> 0.0884 15 C8 5.8090 1.6509 -0.6802 C.3 1 <0> 0.0913 16 H4 6.2158 0.6434 -0.7666 H 1 <0> 0.1069 17 O3 4.4368 1.6601 -1.0960 O.3 1 <0> -0.3380 18 C9 6.6207 2.6145 -1.5481 C.3 1 <0> 0.1278 19 O4 6.6715 2.1210 -2.8882 O.3 1 <0> -0.7608 20 P1 7.4456 2.8851 -4.0753 P.3 1 <0> 2.2898 21 O5 6.9232 4.3352 -4.1811 O.2 1 <0> -1.1009 22 O6 8.9607 2.9042 -3.7735 O.3 1 <0> -1.1120 23 O7 7.1852 2.1180 -5.4667 O.3 1 <0> -1.0980 24 P2 7.3967 2.5067 -7.0147 P.3 1 <0> 2.3548 25 O8 6.9889 3.9804 -7.2360 O.2 1 <0> -1.1058 26 O9 8.8829 2.3211 -7.3939 O.3 1 <0> -1.1160 27 O10 6.4844 1.5532 -7.9369 O.3 1 <0> -1.0986 28 P3 6.0056 1.6086 -9.4731 P.3 1 <0> 2.2765 29 O11 7.2054 1.9784 -10.3735 O.2 1 <0> -1.1172 30 O12 5.4314 0.1689 -9.9086 O.3 1 <0> -0.9089 31 O13 4.8972 2.6737 -9.6289 O.3 1 <0> -1.1169 32 O14 6.7971 1.3393 1.5412 O.3 1 <0> -0.5424 33 H5 -0.9555 1.9460 0.0261 H 1 <0> 0.1708 34 H6 1.1584 3.1644 0.0076 H 1 <0> 0.1817 35 H7 4.1155 2.4978 2.0773 H 1 <0> 0.0920 36 H8 4.2882 0.7817 1.5734 H 1 <0> 0.1033 37 H9 6.1480 3.5966 -1.5403 H 1 <0> 0.0570 38 H10 7.6330 2.6953 -1.1521 H 1 <0> 0.0670 39 H11 6.7989 1.5320 2.4888 H 1 <0> 0.3760 40 H12 5.1239 0.1288 -10.8245 H 1 <0> 0.3996 @BOND 1 1 8 1 2 1 2 2 3 1 33 1 4 2 3 1 5 2 34 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 8 am 12 8 9 2 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 1 20 13 15 1 21 13 32 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 37 1 27 18 38 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 28 1 37 28 29 2 38 28 30 1 39 28 31 1 40 30 40 1 41 32 39 1 @MOLECULE ZINC13434873 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3516 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5974 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5055 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1022 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2981 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5551 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4640 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2873 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4713 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2990 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1116 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1937 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0830 14 H2 -1.2507 -5.1255 1.1924 H 1 <0> 0.0840 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0839 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0983 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3471 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1480 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7703 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2990 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1076 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1078 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0898 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.2770 25 O6 4.8940 -10.6830 -2.6880 O.2 1 <0> -1.1136 26 O7 4.5295 -9.3682 -4.8733 O.3 1 <0> -0.9096 27 O8 6.1069 -8.4976 -3.0318 O.3 1 <0> -1.1130 28 O9 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5391 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8208 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2011 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2319 32 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0978 33 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0947 34 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0662 35 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0750 36 H10 -0.0351 -5.5042 3.2377 H 1 <0> 0.3781 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4068 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4195 39 H13 5.2274 -9.8315 -5.3565 H 1 <0> 0.4049 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 26 39 1 39 28 36 1 40 29 37 1 41 29 38 1 @MOLECULE ZINC13434875 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3545 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5965 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5048 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1049 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3027 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5517 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4653 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2774 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4740 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3032 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1190 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1906 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0805 14 H2 -0.0494 -5.5277 -2.2442 H 1 <0> 0.0914 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0887 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1095 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3517 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1350 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7686 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2988 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1082 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1080 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0896 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.2770 25 O6 1.4513 -10.2736 5.2413 O.2 1 <0> -1.1134 26 O7 3.8259 -9.2801 5.3503 O.3 1 <0> -0.9094 27 O8 1.7889 -7.9882 6.2553 O.3 1 <0> -1.1133 28 O9 -1.5386 -5.1365 -0.8431 O.3 1 <0> -0.5404 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8221 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2025 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2255 32 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0998 33 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0931 34 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0681 35 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0673 36 H10 -2.2039 -4.7735 -1.4436 H 1 <0> 0.3794 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4068 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4178 39 H13 4.0388 -9.6888 6.2005 H 1 <0> 0.4049 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 26 39 1 39 28 36 1 40 29 37 1 41 29 38 1 @MOLECULE ZINC13434876 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3518 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5974 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5054 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1026 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2989 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5543 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4649 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2849 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4711 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3010 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1128 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> -0.1899 13 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0785 14 H2 0.2092 -5.5955 2.1186 H 1 <0> 0.0920 15 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0868 16 H3 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1007 17 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3474 18 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1383 19 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7632 20 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2975 21 O3 4.2793 -8.0101 -0.1628 O.2 1 <0> -1.1062 22 O4 2.3778 -9.6071 -0.6094 O.3 1 <0> -1.1060 23 O5 3.5680 -8.4761 -2.5948 O.3 1 <0> -1.0891 24 P2 4.7896 -9.2631 -3.2880 P.3 1 <0> 2.2773 25 O6 4.8940 -10.6830 -2.6880 O.2 1 <0> -1.1133 26 O7 4.5295 -9.3682 -4.8733 O.3 1 <0> -0.9095 27 O8 6.1069 -8.4976 -3.0318 O.3 1 <0> -1.1127 28 O9 -1.5871 -5.1600 1.1692 O.3 1 <0> -0.5523 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8209 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2012 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2319 32 H6 1.0640 -3.4074 2.1024 H 1 <0> 0.0954 33 H7 -0.6379 -2.9378 1.7794 H 1 <0> 0.0977 34 H8 2.2819 -6.2747 0.8950 H 1 <0> 0.0642 35 H9 0.9300 -7.4212 0.7335 H 1 <0> 0.0726 36 H10 -2.0743 -4.8478 1.9440 H 1 <0> 0.3805 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4068 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4194 39 H13 5.2274 -9.8315 -5.3565 H 1 <0> 0.4052 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 26 39 1 39 28 36 1 40 29 37 1 41 29 38 1 @MOLECULE ZINC13434878 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3549 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5964 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5051 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1044 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3025 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5525 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4649 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2794 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4735 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2999 11 H1 -0.2828 -2.9138 0.5869 H 1 <0> 0.1191 12 C7 0.1740 -3.4901 -1.4675 C.3 1 <0> -0.1921 13 C8 -0.1950 -4.9902 -1.3073 C.3 1 <0> 0.0811 14 H2 -1.2187 -5.1017 -0.9498 H 1 <0> 0.0916 15 C9 0.8144 -5.4637 -0.2395 C.3 1 <0> 0.0875 16 H3 1.6612 -5.9520 -0.7219 H 1 <0> 0.1098 17 O1 1.2628 -4.3057 0.4773 O.3 1 <0> -0.3471 18 C10 0.1329 -6.4383 0.7231 C.3 1 <0> 0.1278 19 O2 1.1002 -6.9608 1.6360 O.3 1 <0> -0.7628 20 P1 0.7326 -8.0191 2.7923 P.3 1 <0> 2.2975 21 O3 -0.4070 -7.4509 3.6672 O.2 1 <0> -1.1077 22 O4 0.2746 -9.3468 2.1485 O.3 1 <0> -1.1060 23 O5 2.0299 -8.2860 3.7076 O.3 1 <0> -1.0890 24 P2 2.2605 -8.9606 5.1512 P.3 1 <0> 2.2773 25 O6 1.4513 -10.2736 5.2413 O.2 1 <0> -1.1132 26 O7 3.8259 -9.2801 5.3503 O.3 1 <0> -0.9093 27 O8 1.7889 -7.9882 6.2553 O.3 1 <0> -1.1132 28 O9 -0.0085 -5.6939 -2.5369 O.3 1 <0> -0.5448 29 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8218 30 H4 -0.9693 1.8187 0.0257 H 1 <0> 0.2027 31 H5 3.4551 -2.9572 -0.0459 H 1 <0> 0.2258 32 H6 -0.6903 -2.9041 -1.7801 H 1 <0> 0.0992 33 H7 1.0049 -3.3619 -2.1613 H 1 <0> 0.0947 34 H8 -0.6457 -5.9155 1.2786 H 1 <0> 0.0603 35 H9 -0.3118 -7.2567 0.1570 H 1 <0> 0.0709 36 H10 -0.5612 -5.3719 -3.2621 H 1 <0> 0.3815 37 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4069 38 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4180 39 H13 4.0388 -9.6888 6.2005 H 1 <0> 0.4051 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 3 4 ar 6 3 29 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 31 1 15 10 11 1 16 10 17 1 17 10 12 1 18 12 13 1 19 12 32 1 20 12 33 1 21 13 14 1 22 13 15 1 23 13 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 18 34 1 29 18 35 1 30 19 20 1 31 20 21 2 32 20 22 1 33 20 23 1 34 23 24 1 35 24 25 2 36 24 26 1 37 24 27 1 38 26 39 1 39 28 36 1 40 29 37 1 41 29 38 1 @MOLECULE ZINC13435042 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3239 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2212 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5288 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6634 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5529 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6239 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5067 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8193 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2886 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1067 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1865 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0806 13 H2 6.3227 2.7983 0.9576 H 1 <0> 0.0830 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0862 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.0975 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3559 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1480 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7706 19 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2988 20 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1081 21 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1079 22 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0898 23 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2770 24 O7 2.2957 11.0117 1.1136 O.2 1 <0> -1.1135 25 O8 1.5964 10.5854 -1.3291 O.3 1 <0> -0.9096 26 O9 0.2521 9.6098 0.6403 O.3 1 <0> -1.1134 27 O10 5.4577 3.3962 2.7499 O.3 1 <0> -0.5415 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1574 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1897 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4146 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4086 32 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0923 33 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1024 34 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0653 35 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0746 36 H12 5.8547 2.7233 3.3197 H 1 <0> 0.3781 37 H13 1.0610 11.3879 -1.3947 H 1 <0> 0.4050 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 25 37 1 38 27 36 1 @MOLECULE ZINC13435044 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3218 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2081 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5296 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6560 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5193 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6190 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5005 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8223 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2877 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1135 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1900 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0814 13 H2 6.5681 1.4542 1.3602 H 1 <0> 0.0881 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0958 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1051 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3419 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1368 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7680 19 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.3009 20 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1101 21 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1096 22 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0899 23 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2782 24 O7 8.7937 3.0728 -7.1975 O.2 1 <0> -1.1140 25 O8 7.3042 1.0984 -7.9192 O.3 1 <0> -0.9092 26 O9 6.3093 3.4291 -7.4550 O.3 1 <0> -1.1143 27 O10 6.1730 3.4424 0.8861 O.3 1 <0> -0.5434 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1525 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1753 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4113 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4095 32 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0899 33 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1034 34 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0648 35 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0641 36 H12 6.1320 3.7953 1.7854 H 1 <0> 0.3753 37 H13 7.4248 1.2559 -8.8656 H 1 <0> 0.4044 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 25 37 1 38 27 36 1 @MOLECULE ZINC13435046 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3239 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2200 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5298 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6629 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5516 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6237 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5063 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8195 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2908 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1079 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1832 12 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0767 13 H2 5.4278 3.3043 2.4249 H 1 <0> 0.0892 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0891 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.1000 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3563 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1384 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7636 19 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2972 20 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1067 21 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1060 22 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0891 23 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2773 24 O7 2.2957 11.0117 1.1136 O.2 1 <0> -1.1133 25 O8 1.5964 10.5854 -1.3291 O.3 1 <0> -0.9095 26 O9 0.2521 9.6098 0.6403 O.3 1 <0> -1.1131 27 O10 6.6295 2.7337 0.8286 O.3 1 <0> -0.5535 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1573 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1895 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4145 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4086 32 H8 3.7727 1.6652 2.1200 H 1 <0> 0.0898 33 H9 5.0157 0.8554 1.1098 H 1 <0> 0.1056 34 H10 3.5994 4.9998 2.2325 H 1 <0> 0.0632 35 H11 5.2293 5.6454 1.9242 H 1 <0> 0.0722 36 H12 7.1048 2.0166 1.2701 H 1 <0> 0.3810 37 H13 1.0610 11.3879 -1.3947 H 1 <0> 0.4052 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 25 37 1 38 27 36 1 @MOLECULE ZINC13435048 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3208 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2069 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5293 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6544 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5139 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6179 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5000 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8223 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2842 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1136 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> -0.1939 12 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0840 13 H2 6.0965 3.1131 0.8604 H 1 <0> 0.0860 14 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0924 15 H3 6.1999 0.5817 -0.7673 H 1 <0> 0.1059 16 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3379 17 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1297 18 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7622 19 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.2996 20 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1096 21 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1077 22 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0893 23 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2785 24 O7 8.7937 3.0728 -7.1975 O.2 1 <0> -1.1138 25 O8 7.3042 1.0984 -7.9192 O.3 1 <0> -0.9090 26 O9 6.3093 3.4291 -7.4550 O.3 1 <0> -1.1142 27 O10 6.7901 1.2717 1.5401 O.3 1 <0> -0.5430 28 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1525 29 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1755 30 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4112 31 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4096 32 H8 4.1227 2.4623 2.0763 H 1 <0> 0.0890 33 H9 4.2748 0.7441 1.5731 H 1 <0> 0.1058 34 H10 6.1673 3.5352 -1.5423 H 1 <0> 0.0567 35 H11 7.6415 2.6164 -1.1541 H 1 <0> 0.0677 36 H12 6.7945 1.4647 2.4876 H 1 <0> 0.3773 37 H13 7.4248 1.2559 -8.8656 H 1 <0> 0.4045 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 30 1 13 8 31 1 14 9 10 1 15 9 16 1 16 9 11 1 17 11 12 1 18 11 32 1 19 11 33 1 20 12 13 1 21 12 14 1 22 12 27 1 23 14 15 1 24 14 16 1 25 14 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 19 20 2 31 19 21 1 32 19 22 1 33 22 23 1 34 23 24 2 35 23 25 1 36 23 26 1 37 25 37 1 38 27 36 1 @MOLECULE ZINC13436558 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2457 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4281 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1396 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.2978 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4454 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2960 7 H1 -2.6355 3.2580 0.6527 H 1 <0> 0.1112 8 C5 -1.9903 3.6487 -1.3994 C.3 1 <0> -0.1936 9 C6 -1.7969 5.1768 -1.2438 C.3 1 <0> 0.0830 10 H2 -2.7605 5.6739 -1.1326 H 1 <0> 0.0832 11 C7 -0.9629 5.3227 0.0438 C.3 1 <0> 0.0836 12 H3 -1.5314 5.8737 0.7931 H 1 <0> 0.0978 13 O1 -0.6812 3.9967 0.5259 O.3 1 <0> -0.3448 14 C8 0.3431 6.0585 -0.2629 C.3 1 <0> 0.1476 15 O2 1.0553 6.2919 0.9538 O.3 1 <0> -0.7701 16 P1 2.4768 7.0459 1.0069 P.3 1 <0> 2.2990 17 O3 3.4737 6.3322 0.0668 O.2 1 <0> -1.1073 18 O4 2.2996 8.5118 0.5524 O.3 1 <0> -1.1081 19 O5 3.0442 7.0160 2.5133 O.3 1 <0> -1.0898 20 P2 4.4862 7.2992 3.1711 P.3 1 <0> 2.2767 21 O6 5.0870 8.5851 2.5608 O.2 1 <0> -1.1136 22 O7 4.3230 7.4857 4.7619 O.3 1 <0> -0.9097 23 O8 5.4256 6.1062 2.8860 O.3 1 <0> -1.1126 24 O9 -1.0878 5.7079 -2.3650 O.3 1 <0> -0.5387 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5726 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4270 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6445 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6572 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5969 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5126 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8239 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2312 33 H6 -1.2579 3.2324 -2.0911 H 1 <0> 0.0992 34 H7 -3.0049 3.4159 -1.7227 H 1 <0> 0.0939 35 H8 0.9540 5.4511 -0.9307 H 1 <0> 0.0668 36 H9 0.1193 7.0118 -0.7416 H 1 <0> 0.0746 37 H10 -1.5432 5.5904 -3.2100 H 1 <0> 0.3778 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4139 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4154 40 H13 5.1540 7.6599 5.2248 H 1 <0> 0.4049 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 22 40 1 34 24 37 1 35 25 27 2 36 26 31 1 37 27 31 1 38 27 28 1 39 28 29 am 40 28 39 1 41 29 30 2 42 31 38 1 @MOLECULE ZINC19014750 19 19 0 0 0 SMALL USER_CHARGES (2S)-2-hydroxy-3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 -0.6897 3.0378 0.0250 C.2 1 <0> -0.0131 2 C2 -1.1238 1.7630 0.0163 C.2 1 <0> 0.0924 3 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.5108 4 H1 0.0025 -0.0341 0.0056 H 1 <0> 0.4699 5 C3 1.0649 1.7819 0.0015 C.cat 1 <0> 0.2830 6 C4 -2.5587 1.3026 0.0193 C.3 1 <0> -0.0847 7 C5 -3.0771 1.2583 1.4581 C.3 1 <0> 0.0650 8 H2 -2.9320 2.2316 1.9267 H 1 <0> 0.1082 9 C6 -4.5450 0.9171 1.4529 C.2 1 <0> 0.4350 10 O1 -4.9257 -0.1204 1.9413 O.co2 1 <0> -0.6146 11 O2 -2.3596 0.2643 2.1925 O.3 1 <0> -0.5598 12 H3 -1.3123 3.9202 0.0351 H 1 <0> 0.2227 13 H4 2.0967 1.4630 -0.0107 H 1 <0> 0.2593 14 H5 -3.1642 1.9965 -0.5638 H 1 <0> 0.1303 15 H6 -2.6218 0.3072 -0.4205 H 1 <0> 0.0940 16 H7 -2.4437 -0.6287 1.8313 H 1 <0> 0.3745 17 O3 -5.4293 1.7657 0.9058 O.co2 1 <0> -0.7498 18 N2 0.6506 3.0185 0.0121 N.pl3 1 <0> -0.4792 19 H8 1.2563 3.8476 0.0108 H 1 <0> 0.4776 @BOND 1 1 2 2 2 1 12 1 3 1 18 1 4 2 3 1 5 2 6 1 6 3 4 1 7 3 5 1 8 5 13 1 9 5 18 2 10 6 7 1 11 6 14 1 12 6 15 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 2 17 9 17 1 18 11 16 1 19 18 19 1 @MOLECULE ZINC13436561 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2348 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4304 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1448 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3067 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4474 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.3001 7 H1 -2.6529 3.2590 -0.5394 H 1 <0> 0.1186 8 C5 -1.9648 3.6201 1.4996 C.3 1 <0> -0.1900 9 C6 -1.7640 5.1519 1.3404 C.3 1 <0> 0.0802 10 H2 -1.4082 5.5952 2.2704 H 1 <0> 0.0914 11 C7 -0.6789 5.2280 0.2449 C.3 1 <0> 0.0882 12 H3 0.2997 5.3711 0.7031 H 1 <0> 0.1097 13 O1 -0.7032 3.9893 -0.4766 O.3 1 <0> -0.3497 14 C8 -0.9814 6.3882 -0.7056 C.3 1 <0> 0.1355 15 O2 0.0863 6.5247 -1.6455 O.3 1 <0> -0.7682 16 P1 0.1016 7.6489 -2.7979 P.3 1 <0> 2.2996 17 O3 -1.1887 7.5401 -3.6407 O.2 1 <0> -1.1087 18 O4 0.1771 9.0495 -2.1502 O.3 1 <0> -1.1084 19 O5 1.3829 7.4268 -3.7472 O.3 1 <0> -1.0896 20 P2 1.8073 7.9763 -5.1998 P.3 1 <0> 2.2774 21 O6 1.5319 9.4946 -5.2768 O.2 1 <0> -1.1138 22 O7 3.3755 7.7024 -5.4401 O.3 1 <0> -0.9093 23 O8 0.9849 7.2480 -6.2863 O.3 1 <0> -1.1136 24 O9 -2.9725 5.7811 0.9094 O.3 1 <0> -0.5405 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5715 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4287 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6471 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6574 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5982 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5164 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8221 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2246 33 H6 -2.9752 3.3893 1.8371 H 1 <0> 0.0989 34 H7 -1.2208 3.1943 2.1728 H 1 <0> 0.0947 35 H8 -1.9111 6.1884 -1.2384 H 1 <0> 0.0675 36 H9 -1.0816 7.3103 -0.1331 H 1 <0> 0.0668 37 H10 -3.7090 5.6839 1.5285 H 1 <0> 0.3783 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4140 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4157 40 H13 3.7013 8.0084 -6.2976 H 1 <0> 0.4049 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 22 40 1 34 24 37 1 35 25 27 2 36 26 31 1 37 27 31 1 38 27 28 1 39 28 29 am 40 28 39 1 41 29 30 2 42 31 38 1 @MOLECULE ZINC13436564 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2431 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4277 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1403 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.2992 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4464 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2980 7 H1 -2.6355 3.2580 0.6527 H 1 <0> 0.1125 8 C5 -1.9903 3.6487 -1.3994 C.3 1 <0> -0.1895 9 C6 -1.7969 5.1768 -1.2438 C.3 1 <0> 0.0781 10 H2 -1.2540 5.5815 -2.0979 H 1 <0> 0.0921 11 C7 -0.9629 5.3227 0.0438 C.3 1 <0> 0.0868 12 H3 -1.5314 5.8737 0.7931 H 1 <0> 0.1002 13 O1 -0.6812 3.9967 0.5259 O.3 1 <0> -0.3452 14 C8 0.3431 6.0585 -0.2629 C.3 1 <0> 0.1379 15 O2 1.0553 6.2919 0.9538 O.3 1 <0> -0.7631 16 P1 2.4768 7.0459 1.0069 P.3 1 <0> 2.2974 17 O3 3.4737 6.3322 0.0668 O.2 1 <0> -1.1059 18 O4 2.2996 8.5118 0.5524 O.3 1 <0> -1.1062 19 O5 3.0442 7.0160 2.5133 O.3 1 <0> -1.0891 20 P2 4.4862 7.2992 3.1711 P.3 1 <0> 2.2770 21 O6 5.0870 8.5851 2.5608 O.2 1 <0> -1.1133 22 O7 4.3230 7.4857 4.7619 O.3 1 <0> -0.9095 23 O8 5.4256 6.1062 2.8860 O.3 1 <0> -1.1123 24 O9 -3.0604 5.8289 -1.1011 O.3 1 <0> -0.5526 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5720 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4273 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6447 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6572 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5971 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5130 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8237 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2312 33 H6 -1.2579 3.2324 -2.0911 H 1 <0> 0.0969 34 H7 -3.0049 3.4159 -1.7227 H 1 <0> 0.0969 35 H8 0.9540 5.4511 -0.9307 H 1 <0> 0.0648 36 H9 0.1193 7.0118 -0.7416 H 1 <0> 0.0721 37 H10 -3.6476 5.7195 -1.8616 H 1 <0> 0.3798 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4138 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4154 40 H13 5.1540 7.6599 5.2248 H 1 <0> 0.4051 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 22 40 1 34 24 37 1 35 25 27 2 36 26 31 1 37 27 31 1 38 27 28 1 39 28 29 am 40 28 39 1 41 29 30 2 42 31 38 1 @MOLECULE ZINC19691770 15 15 0 0 0 SMALL USER_CHARGES 4-nitrobenzene-1,3-diol @ATOM 1 C1 -1.2193 1.7493 0.0173 C.ar 1 <0> -0.2644 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0020 3 C3 1.1750 1.7817 0.0004 C.ar 1 <0> -0.2036 4 C4 1.1588 3.1695 0.0071 C.ar 1 <0> 0.2552 5 C5 -0.0502 3.8473 0.0218 C.ar 1 <0> -0.3600 6 C6 -1.2407 3.1366 0.0298 C.ar 1 <0> 0.3230 7 O1 -2.4276 3.7983 0.0443 O.3 1 <0> -0.6863 8 O2 2.3274 3.8632 -0.0003 O.3 1 <0> -0.4885 9 N1 2.4656 1.0573 -0.0153 N.pl3 1 <0> 0.0736 10 O3 2.4804 -0.1606 -0.0216 O.2 1 <0> -0.2469 11 O4 3.5129 1.6791 -0.0220 O.3 1 <0> -0.2011 12 H1 -2.1464 1.1953 0.0187 H 1 <0> 0.1204 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1307 14 H3 -0.0648 4.9272 0.0267 H 1 <0> 0.1217 15 H4 2.3141 4.9631 0.0050 H 1 <0> 0.4244 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 8 15 1 14 9 10 2 15 9 11 1 @MOLECULE ZINC19691770 16 16 0 0 0 SMALL USER_CHARGES 4-nitrobenzene-1,3-diol @ATOM 1 C1 -1.2193 1.7493 0.0173 C.ar 1 <0> -0.2020 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0230 3 C3 1.1750 1.7817 0.0004 C.ar 1 <0> -0.1353 4 C4 1.1588 3.1695 0.0071 C.ar 1 <0> 0.2681 5 C5 -0.0502 3.8473 0.0218 C.ar 1 <0> -0.3227 6 C6 -1.2407 3.1366 0.0298 C.ar 1 <0> 0.2515 7 O1 -2.4276 3.7983 0.0443 O.3 1 <0> -0.4919 8 O2 2.3274 3.8632 -0.0003 O.3 1 <0> -0.4683 9 N1 2.4656 1.0573 -0.0153 N.pl3 1 <0> 0.0429 10 O3 2.4804 -0.1606 -0.0216 O.2 1 <0> -0.1870 11 O4 3.5129 1.6791 -0.0220 O.3 1 <0> -0.1446 12 H1 -2.1464 1.1953 0.0187 H 1 <0> 0.1537 13 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1650 14 H3 -0.0648 4.9272 0.0267 H 1 <0> 0.1532 15 H4 -2.4441 4.8981 0.0542 H 1 <0> 0.4476 16 H5 2.3141 4.9631 0.0050 H 1 <0> 0.4469 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 14 1 12 6 7 1 13 7 15 1 14 8 16 1 15 9 10 2 16 9 11 1 @MOLECULE ZINC13436567 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2968 0.0092 C.2 1 <0> 0.2369 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4299 3 C2 -1.2705 -0.4702 0.0125 C.2 1 <0> -0.1439 4 C3 -2.1200 0.6420 0.0271 C.2 1 <0> 0.3062 5 N2 -1.3056 1.7418 0.0298 N.pl3 1 <0> -0.4469 6 C4 -1.7393 3.1410 0.0434 C.3 1 <0> 0.2969 7 H1 -2.6529 3.2590 -0.5394 H 1 <0> 0.1187 8 C5 -1.9648 3.6201 1.4996 C.3 1 <0> -0.1916 9 C6 -1.7640 5.1519 1.3404 C.3 1 <0> 0.0811 10 H2 -2.6849 5.6314 1.0082 H 1 <0> 0.0908 11 C7 -0.6789 5.2280 0.2449 C.3 1 <0> 0.0868 12 H3 0.2997 5.3711 0.7031 H 1 <0> 0.1100 13 O1 -0.7032 3.9893 -0.4766 O.3 1 <0> -0.3452 14 C8 -0.9814 6.3882 -0.7056 C.3 1 <0> 0.1283 15 O2 0.0863 6.5247 -1.6455 O.3 1 <0> -0.7624 16 P1 0.1016 7.6489 -2.7979 P.3 1 <0> 2.2983 17 O3 -1.1887 7.5401 -3.6407 O.2 1 <0> -1.1082 18 O4 0.1771 9.0495 -2.1502 O.3 1 <0> -1.1065 19 O5 1.3829 7.4268 -3.7472 O.3 1 <0> -1.0890 20 P2 1.8073 7.9763 -5.1998 P.3 1 <0> 2.2777 21 O6 1.5319 9.4946 -5.2768 O.2 1 <0> -1.1136 22 O7 3.3755 7.7024 -5.4401 O.3 1 <0> -0.9092 23 O8 0.9849 7.2480 -6.2863 O.3 1 <0> -1.1135 24 O9 -1.3020 5.7338 2.5610 O.3 1 <0> -0.5445 25 N3 -3.4461 0.4631 0.0400 N.2 1 <0> -0.5724 26 H4 -5.8993 -0.0882 0.0636 H 1 <0> 0.4286 27 C9 -3.9690 -0.7428 0.0392 C.2 1 <0> 0.6476 28 N4 -3.1940 -1.8640 0.0254 N.am 1 <0> -0.6572 29 C10 -1.8465 -1.7621 0.0114 C.2 1 <0> 0.5982 30 O10 -1.1448 -2.7590 -0.0009 O.2 1 <0> -0.5158 31 N5 -5.3347 -0.8768 0.0533 N.pl3 1 <0> -0.8220 32 H5 0.8596 1.9297 0.0042 H 1 <0> 0.2249 33 H6 -2.9752 3.3893 1.8371 H 1 <0> 0.0983 34 H7 -1.2208 3.1943 2.1728 H 1 <0> 0.0962 35 H8 -1.9111 6.1884 -1.2384 H 1 <0> 0.0598 36 H9 -1.0816 7.3103 -0.1331 H 1 <0> 0.0704 37 H10 -1.9154 5.6331 3.3017 H 1 <0> 0.3810 38 H11 -5.7353 -1.7602 0.0529 H 1 <0> 0.4142 39 H12 -3.6118 -2.7394 0.0252 H 1 <0> 0.4158 40 H13 3.7013 8.0084 -6.2976 H 1 <0> 0.4050 @BOND 1 1 2 2 2 1 32 1 3 1 5 1 4 2 3 1 5 3 29 1 6 3 4 2 7 4 5 1 8 4 25 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 35 1 24 14 36 1 25 15 16 1 26 16 17 2 27 16 18 1 28 16 19 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 22 40 1 34 24 37 1 35 25 27 2 36 26 31 1 37 27 31 1 38 27 28 1 39 28 29 am 40 28 39 1 41 29 30 2 42 31 38 1 @MOLECULE ZINC12503733 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0850 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0775 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1036 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0902 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1932 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1058 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0783 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0432 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0775 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0467 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5644 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.5564 13 O3 2.1377 1.1286 3.6532 O.3 1 <0> -0.5298 14 O4 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7292 15 P1 -1.2722 0.5380 4.7884 P.3 1 <0> 2.2019 16 O5 -0.1706 -0.4262 5.2823 O.2 1 <0> -1.0936 17 O6 -1.8310 1.3959 6.0308 O.3 1 <0> -0.8961 18 O7 -2.4272 -0.2763 4.1639 O.3 1 <0> -1.1063 19 O8 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5432 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5567 21 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0819 22 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0844 23 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3785 24 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3755 25 H9 3.0559 1.4261 3.7121 H 1 <0> 0.3739 26 H10 -1.2025 3.3994 0.5160 H 1 <0> 0.3776 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3873 28 H12 -2.2167 0.8599 6.7372 H 1 <0> 0.4136 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 17 28 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC05934541 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3797 0.0096 C.ar 1 <0> -0.1062 2 C2 1.1682 2.0946 0.0022 C.ar 1 <0> -0.1241 3 C3 2.3774 1.4316 -0.0130 C.ar 1 <0> -0.0838 4 C4 2.4042 0.0345 -0.0208 C.ar 1 <0> -0.0541 5 C5 1.2037 -0.6807 -0.0131 C.ar 1 <0> -0.0863 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1233 7 C7 3.6937 -0.6820 -0.0374 C.2 1 <0> 0.1780 8 C8 3.6984 -2.0609 -0.0505 C.2 1 <0> -0.2742 9 C9 4.9130 -2.7505 -0.0664 C.2 1 <0> 0.3657 10 C10 6.1125 -1.9994 -0.0685 C.2 1 <0> -0.3233 11 C11 7.3627 -2.6405 -0.0848 C.2 1 <0> 0.0150 12 C12 8.5035 -1.9030 -0.0870 C.2 1 <0> -0.2685 13 C13 8.4409 -0.4969 -0.0730 C.2 1 <0> 0.3395 14 O1 9.5670 0.2177 -0.0758 O.2 1 <0> -0.6664 15 C14 7.2041 0.1540 -0.0569 C.2 1 <0> -0.3089 16 C15 6.0387 -0.5887 -0.0545 C.2 1 <0> 0.1953 17 O2 4.8359 0.0230 -0.0450 O.3 1 <0> -0.2202 18 O3 4.9420 -4.1010 -0.0790 O.3 1 <0> -0.6063 19 H1 -0.9606 1.9042 0.0260 H 1 <0> 0.1250 20 H2 1.1460 3.1744 0.0078 H 1 <0> 0.1282 21 H3 3.3014 1.9908 -0.0192 H 1 <0> 0.1358 22 H4 1.2169 -1.7606 -0.0194 H 1 <0> 0.1353 23 H5 -0.9266 -0.5554 0.0083 H 1 <0> 0.1294 24 H6 2.7660 -2.6059 -0.0482 H 1 <0> 0.1462 25 H7 7.4166 -3.7191 -0.0951 H 1 <0> 0.1211 26 H8 9.4633 -2.3980 -0.0991 H 1 <0> 0.1128 27 H9 7.1594 1.2330 -0.0459 H 1 <0> 0.1184 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 17 1 14 7 8 2 15 8 9 1 16 8 24 1 17 9 10 2 18 9 18 1 19 10 16 1 20 10 11 1 21 11 12 2 22 11 25 1 23 12 13 1 24 12 26 1 25 13 14 2 26 13 15 1 27 15 16 2 28 15 27 1 29 16 17 1 @MOLECULE ZINC04545883 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1162 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0710 3 C2 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0676 4 H2 -1.7826 1.2670 -1.2105 H 1 <0> 0.0602 5 C3 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.0043 6 H3 -1.2105 3.5201 -0.3884 H 1 <0> 0.0583 7 O1 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3398 8 C4 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2978 9 H4 0.9003 3.5421 0.8146 H 1 <0> 0.0595 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0988 11 H5 1.9346 1.3058 0.9080 H 1 <0> 0.0623 12 O2 2.1158 1.1008 -1.1411 O.3 1 <0> -0.5286 13 O3 2.7293 3.6481 -0.1408 O.3 1 <0> -0.7431 14 P1 3.1588 5.0816 0.4529 P.3 1 <0> 2.2040 15 O4 2.7527 5.1653 1.9412 O.2 1 <0> -1.1087 16 O5 4.7533 5.2613 0.3208 O.3 1 <0> -0.8971 17 O6 2.4471 6.2012 -0.3389 O.3 1 <0> -1.0912 18 C6 -1.3567 3.6319 -2.5147 C.2 1 <0> 0.5068 19 O7 -2.5505 3.4529 -2.6857 O.co2 1 <0> -0.7051 20 O8 -0.7016 4.2208 -3.3576 O.co2 1 <0> -0.6568 21 O9 -0.1097 1.0764 -2.4090 O.3 1 <0> -0.5352 22 O10 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5499 23 H6 3.0335 1.3973 -1.2116 H 1 <0> 0.3800 24 H7 -0.5214 1.3590 -3.2371 H 1 <0> 0.3770 25 H8 -1.6023 1.2508 1.2519 H 1 <0> 0.3815 26 H9 5.0835 6.1046 0.6597 H 1 <0> 0.4102 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 16 26 1 23 18 19 2 24 18 20 1 25 21 24 1 26 22 25 1 @MOLECULE ZINC04545882 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1234 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0683 3 C2 -0.7436 1.5952 -1.2380 C.3 1 <0> 0.0675 4 H2 -0.2594 1.2004 -2.1312 H 1 <0> 0.0700 5 C3 -0.6908 3.1251 -1.2614 C.3 1 <0> 0.0071 6 H3 -1.2105 3.5201 -0.3884 H 1 <0> 0.0625 7 O1 0.6722 3.5537 -1.2389 O.3 1 <0> -0.3457 8 C4 1.3928 3.1468 -0.0739 C.3 1 <0> 0.2962 9 H4 0.9003 3.5421 0.8146 H 1 <0> 0.0658 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0936 11 H5 1.9346 1.3058 0.9080 H 1 <0> 0.0734 12 O2 2.1158 1.1008 -1.1411 O.3 1 <0> -0.5514 13 O3 2.7293 3.6481 -0.1408 O.3 1 <0> -0.7435 14 P1 3.1588 5.0816 0.4529 P.3 1 <0> 2.2029 15 O4 2.7527 5.1653 1.9412 O.2 1 <0> -1.1071 16 O5 4.7533 5.2613 0.3208 O.3 1 <0> -0.8971 17 O6 2.4471 6.2012 -0.3389 O.3 1 <0> -1.0899 18 C6 -1.3567 3.6319 -2.5147 C.2 1 <0> 0.5080 19 O7 -2.5505 3.4529 -2.6857 O.co2 1 <0> -0.7003 20 O8 -0.7016 4.2208 -3.3576 O.co2 1 <0> -0.6577 21 O9 -2.1054 1.1637 -1.2027 O.3 1 <0> -0.5759 22 O10 -0.6849 1.5483 1.1811 O.3 1 <0> -0.5554 23 H6 3.0335 1.3973 -1.2116 H 1 <0> 0.3899 24 H7 -2.6290 1.4512 -1.9632 H 1 <0> 0.3970 25 H8 -1.6023 1.2508 1.2519 H 1 <0> 0.3877 26 H9 5.0835 6.1046 0.6597 H 1 <0> 0.4107 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 16 26 1 23 18 19 2 24 18 20 1 25 21 24 1 26 22 25 1 @MOLECULE ZINC03869933 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1250 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0367 3 C3 -1.4051 -0.5263 0.1365 C.2 1 <0> 0.4774 4 O1 -1.9131 -1.1521 -0.7783 O.co2 1 <0> -0.6927 5 O2 -2.0356 -0.3229 1.1600 O.co2 1 <0> -0.6946 6 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5572 7 O4 1.3220 2.0204 0.0003 O.3 1 <0> -0.7584 8 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2109 9 O5 0.9875 4.2709 1.2089 O.2 1 <0> -1.1153 10 O6 3.2718 3.7797 0.1234 O.3 1 <0> -0.8962 11 O7 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1144 12 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0456 13 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0640 14 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.0950 15 H4 0.0804 -0.1829 -2.0137 H 1 <0> 0.3663 16 H5 3.5588 4.7031 0.1323 H 1 <0> 0.4079 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 6 1 7 2 14 1 8 3 4 2 9 3 5 1 10 6 15 1 11 7 8 1 12 8 9 2 13 8 10 1 14 8 11 1 15 10 16 1 @MOLECULE ZINC03830180 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3540 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5960 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5050 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1006 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3030 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5588 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4513 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2983 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4751 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3090 11 H1 -0.2948 -2.9088 -0.6062 H 1 <0> 0.1200 12 C7 0.2056 -3.5073 1.4281 C.3 1 <0> 0.0338 13 H2 -0.7650 -3.0823 1.6836 H 1 <0> 0.0895 14 C8 0.1336 -5.0506 1.4120 C.3 1 <0> 0.0461 15 H3 -0.8727 -5.3886 1.6595 H 1 <0> 0.0904 16 C9 0.4885 -5.4278 -0.0434 C.3 1 <0> 0.0862 17 H4 -0.4185 -5.5556 -0.6343 H 1 <0> 0.1016 18 O1 1.2562 -4.3087 -0.5401 O.3 1 <0> -0.3428 19 C10 1.3266 -6.7075 -0.0727 C.3 1 <0> 0.1540 20 O2 1.5454 -7.1027 -1.4284 O.3 1 <0> -0.7593 21 P1 2.3911 -8.4111 -1.8348 P.3 1 <0> 2.2125 22 O3 1.7965 -9.6490 -1.1269 O.2 1 <0> -1.1089 23 O4 2.3226 -8.6204 -3.4297 O.3 1 <0> -0.8975 24 O5 3.8629 -8.2278 -1.4022 O.3 1 <0> -1.1044 25 O6 1.0849 -5.6059 2.3223 O.3 1 <0> -0.5280 26 O7 1.2044 -3.0595 2.3467 O.3 1 <0> -0.5305 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8207 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2016 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2238 30 H7 2.2858 -6.5248 0.4118 H 1 <0> 0.0736 31 H8 0.7977 -7.5004 0.4561 H 1 <0> 0.0757 32 H9 0.9424 -5.3509 3.2441 H 1 <0> 0.3754 33 H10 1.0102 -3.2674 3.2710 H 1 <0> 0.3791 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4078 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4188 36 H13 2.8113 -9.3923 -3.7464 H 1 <0> 0.4147 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 36 1 35 25 32 1 36 26 33 1 37 27 34 1 38 27 35 1 @MOLECULE ZINC35155746 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0744 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0935 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0662 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0356 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1848 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0257 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1524 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0034 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.1649 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0396 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1841 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0157 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7204 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1843 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2148 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.2211 17 O4 3.5377 1.2814 3.3184 O.3 1 <0> -1.2022 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.6919 19 P2 3.5202 -1.1653 -1.2871 P.3 1 <0> 2.1659 20 O6 4.4021 -0.7205 -2.5032 O.2 1 <0> -1.1990 21 O7 4.3075 -0.9228 0.0454 O.3 1 <0> -1.2087 22 O8 3.1761 -2.6878 -1.4208 O.3 1 <0> -1.2105 23 O9 2.0677 1.1680 -3.6769 O.3 1 <0> -0.6846 24 P3 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1932 25 O10 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2349 26 O11 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2200 27 O12 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1971 28 O13 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.6867 29 P4 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1712 30 O14 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2326 31 O15 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.1882 32 O16 -0.5970 -2.7287 -3.2958 O.3 1 <0> -1.2037 33 O17 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5272 34 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5459 35 H7 -2.6079 1.3722 -0.4499 H 1 <0> 0.3171 36 H8 -1.5985 1.2485 1.2570 H 1 <0> 0.3175 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 33 35 1 36 34 36 1 @MOLECULE ZINC35155746 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0745 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0885 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0638 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0534 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1948 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0435 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1472 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0230 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.1625 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0504 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1791 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0225 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7176 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1774 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2103 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.2167 17 O4 3.5378 1.2814 3.3184 O.3 1 <0> -1.1972 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.7049 19 P2 3.5202 -1.1653 -1.2871 P.3 1 <0> 2.1572 20 O6 4.4021 -0.7204 -2.5032 O.2 1 <0> -1.1922 21 O7 4.3075 -0.9228 0.0454 O.3 1 <0> -1.1991 22 O8 3.1761 -2.6878 -1.4208 O.3 1 <0> -1.2141 23 O9 2.0677 1.1680 -3.6769 O.3 1 <0> -0.6916 24 P3 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1824 25 O10 1.5651 3.1409 -5.2840 O.2 1 <0> -1.2285 26 O11 3.8533 2.9889 -4.1499 O.3 1 <0> -1.2109 27 O12 3.2259 1.3284 -5.9923 O.3 1 <0> -1.1917 28 O13 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.6875 29 P4 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.2101 30 O14 -2.1755 -0.8083 -3.8211 O.2 1 <0> -1.1413 31 O15 0.0522 -0.9561 -4.9962 O.3 1 <0> -1.0956 32 O16 -0.5944 -2.7707 -3.2856 O.3 1 <0> -0.8814 33 O17 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5407 34 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5381 35 H7 -0.9820 -3.3612 -3.9460 H 1 <0> 0.3767 36 H8 -2.6079 1.3722 -0.4499 H 1 <0> 0.3326 37 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3198 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 28 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 32 35 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC03807804 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5987 1.7832 1.4981 C.ar 1 <0> -0.0892 2 C2 0.3739 1.0091 0.3751 C.ar 1 <0> -0.1131 3 C3 1.3811 0.2033 -0.1220 C.ar 1 <0> -0.1073 4 C4 2.6134 0.1720 0.5037 C.ar 1 <0> -0.1169 5 C5 2.8385 0.9468 1.6262 C.ar 1 <0> -0.0809 6 C6 1.8308 1.7515 2.1240 C.ar 1 <0> -0.1100 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.3108 8 C8 4.1045 -0.2308 -1.4122 C.ar 1 <0> -0.1114 9 C9 4.1390 -1.1216 -2.4687 C.ar 1 <0> -0.1224 10 C10 4.4997 -0.6846 -3.7296 C.ar 1 <0> -0.1050 11 C11 4.8255 0.6431 -3.9340 C.ar 1 <0> -0.0966 12 C12 4.7901 1.5341 -2.8777 C.ar 1 <0> -0.1040 13 C13 4.4252 1.0980 -1.6177 C.ar 1 <0> -0.0870 14 C14 4.9061 -0.6400 0.8783 C.ar 1 <0> -0.1243 15 C15 6.0946 -0.0984 0.4255 C.ar 1 <0> -0.0806 16 C16 7.1906 -0.0368 1.2654 C.ar 1 <0> -0.1064 17 C17 7.0990 -0.5167 2.5588 C.ar 1 <0> -0.0779 18 C18 5.9114 -1.0584 3.0126 C.ar 1 <0> -0.1060 19 C19 4.8121 -1.1151 2.1740 C.ar 1 <0> -0.0235 20 Cl1 3.3179 -1.7894 2.7455 Cl 1 <0> -0.0546 21 N1 3.2345 -2.0901 -0.1178 N.pl3 1 <0> -0.3928 22 C20 1.9543 -2.5219 0.1018 C.2 1 <0> 0.0325 23 C21 1.9573 -3.8567 -0.0767 C.2 1 <0> 0.0033 24 N2 3.2053 -4.2297 -0.3965 N.pl3 1 <0> -0.4715 25 C22 3.9747 -3.1761 -0.4280 C.cat 1 <0> 0.2859 26 H1 -0.1868 2.4161 1.8838 H 1 <0> 0.1340 27 H2 -0.5889 1.0335 -0.1137 H 1 <0> 0.1343 28 H3 1.2053 -0.4020 -0.9989 H 1 <0> 0.1246 29 H4 3.8010 0.9218 2.1154 H 1 <0> 0.1290 30 H5 2.0066 2.3566 3.0012 H 1 <0> 0.1338 31 H6 3.8845 -2.1589 -2.3090 H 1 <0> 0.1110 32 H7 4.5274 -1.3807 -4.5549 H 1 <0> 0.1325 33 H8 5.1080 0.9843 -4.9190 H 1 <0> 0.1349 34 H9 5.0450 2.5713 -3.0374 H 1 <0> 0.1371 35 H10 4.3939 1.7949 -0.7931 H 1 <0> 0.1317 36 H11 6.1669 0.2763 -0.5848 H 1 <0> 0.1476 37 H12 8.1191 0.3861 0.9110 H 1 <0> 0.1431 38 H13 7.9558 -0.4686 3.2145 H 1 <0> 0.1451 39 H14 5.8400 -1.4335 4.0228 H 1 <0> 0.1446 40 H15 1.1050 -1.9099 0.3675 H 1 <0> 0.2211 41 H16 1.1044 -4.5120 0.0207 H 1 <0> 0.2258 42 H17 5.0293 -3.1735 -0.6609 H 1 <0> 0.2540 43 H18 3.4903 -5.1387 -0.5793 H 1 <0> 0.4647 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 7 14 1 15 7 21 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 31 1 20 10 11 ar 21 10 32 1 22 11 12 ar 23 11 33 1 24 12 13 ar 25 12 34 1 26 13 35 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 36 1 31 16 17 ar 32 16 37 1 33 17 18 ar 34 17 38 1 35 18 19 ar 36 18 39 1 37 19 20 1 38 21 25 1 39 21 22 1 40 22 23 2 41 22 40 1 42 23 24 1 43 23 41 1 44 24 25 2 45 24 43 1 46 25 42 1 @MOLECULE ZINC35155746 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0709 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0956 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0671 4 H2 -0.7675 2.6825 -1.2255 H 1 <0> 0.0393 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.1830 6 H3 -0.5637 1.4603 -3.3734 H 1 <0> 0.0295 7 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1560 8 H4 1.3840 2.7187 -2.4952 H 1 <0> 0.0241 9 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.1615 10 H5 3.1614 1.4993 -1.2694 H 1 <0> 0.0443 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1839 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0195 13 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7159 14 P1 2.7494 2.1254 2.2599 P.3 1 <0> 2.1793 15 O2 3.7261 3.1326 1.5627 O.2 1 <0> -1.2135 16 O3 1.6028 2.9192 2.9738 O.3 1 <0> -1.2161 17 O4 3.5377 1.2814 3.3184 O.3 1 <0> -1.1969 18 O5 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.6899 19 P2 3.5202 -1.1653 -1.2871 P.3 1 <0> 2.1646 20 O6 4.4021 -0.7205 -2.5032 O.2 1 <0> -1.2086 21 O7 4.3075 -0.9228 0.0454 O.3 1 <0> -1.1999 22 O8 3.1761 -2.6878 -1.4208 O.3 1 <0> -1.2029 23 O9 2.0677 1.1680 -3.6769 O.3 1 <0> -0.6886 24 P3 2.6821 2.1632 -4.7832 P.3 1 <0> 2.2430 25 O10 1.5806 3.1274 -5.2771 O.2 1 <0> -1.1483 26 O11 3.8371 2.9775 -4.1587 O.3 1 <0> -1.1312 27 O12 3.2409 1.3053 -6.0257 O.3 1 <0> -0.8700 28 O13 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.6850 29 P4 -0.6915 -1.2093 -3.6659 P.3 1 <0> 2.1723 30 O14 -2.1963 -0.8027 -3.8233 O.2 1 <0> -1.2247 31 O15 0.0627 -0.9525 -5.0149 O.3 1 <0> -1.2000 32 O16 -0.5971 -2.7287 -3.2958 O.3 1 <0> -1.1957 33 O17 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.5268 34 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5421 35 H7 3.6267 1.8413 -6.7320 H 1 <0> 0.3720 36 H8 -2.6079 1.3722 -0.4499 H 1 <0> 0.3270 37 H9 -1.5985 1.2485 1.2570 H 1 <0> 0.3233 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 33 1 8 5 6 1 9 5 7 1 10 5 28 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 24 27 1 31 27 35 1 32 28 29 1 33 29 30 2 34 29 31 1 35 29 32 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC04096261 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8828 1.6215 0.4543 C.2 1 <0> -0.0360 2 C2 0.5394 0.3248 0.3350 C.2 1 <0> 0.0059 3 N1 -0.7972 0.2409 0.4098 N.2 1 <0> -0.4917 4 H1 -0.3608 3.2869 0.7195 H 1 <0> 0.4211 5 C3 -1.2951 1.4364 0.5710 C.2 1 <0> 0.1831 6 N2 -0.2802 2.3265 0.6092 N.pl3 1 <0> -0.5690 7 C4 1.4901 -0.8297 0.1498 C.3 1 <0> -0.0117 8 C5 1.2457 -1.8720 1.2427 C.3 1 <0> 0.0887 9 H2 0.1983 -2.1736 1.2295 H 1 <0> 0.0839 10 C6 2.1181 -3.0753 0.9934 C.2 1 <0> 0.5372 11 O1 3.1302 -3.2354 1.6421 O.2 1 <0> -0.5047 12 N3 1.7734 -3.9736 0.0496 N.am 1 <0> -0.6141 13 C7 0.5258 -3.9590 -0.7357 C.3 1 <0> 0.0933 14 C8 0.8626 -4.7410 -2.0298 C.3 1 <0> -0.1326 15 C9 1.8005 -5.8517 -1.4874 C.3 1 <0> -0.1196 16 C10 2.5823 -5.1267 -0.3719 C.3 1 <0> 0.2094 17 H3 2.7334 -5.8013 0.4708 H 1 <0> 0.1133 18 C11 3.9128 -4.6542 -0.8989 C.2 1 <0> 0.3672 19 N4 4.9344 -5.4420 -0.8708 N.2 1 <0> -0.7439 20 O2 4.0357 -3.4076 -1.4001 O.3 1 <0> -0.5196 21 N5 1.5713 -1.2951 2.5494 N.2 1 <0> -0.5093 22 C12 0.7253 -1.3779 3.5202 C.2 1 <0> 0.3797 23 C13 -0.5157 -2.2194 3.3684 C.3 1 <0> 0.0300 24 H4 -0.5543 -2.6593 2.3719 H 1 <0> 0.1167 25 C14 -1.7785 -1.3650 3.6273 C.3 1 <0> -0.1396 26 C15 -2.6816 -2.3886 4.3572 C.3 1 <0> -0.1132 27 C16 -1.7029 -3.3835 4.9407 C.2 1 <0> 0.3370 28 N6 -0.5460 -3.2713 4.3910 N.2 1 <0> -0.5712 29 O3 -2.0045 -4.2730 5.9093 O.3 1 <0> -0.4521 30 O4 0.9517 -0.7112 4.6711 O.3 1 <0> -0.4564 31 H5 1.8837 2.0267 0.4360 H 1 <0> 0.1751 32 H6 -2.3446 1.6741 0.6622 H 1 <0> 0.2059 33 H7 1.3254 -1.2828 -0.8278 H 1 <0> 0.0873 34 H8 2.5167 -0.4690 0.2147 H 1 <0> 0.0895 35 H9 -0.2732 -4.4585 -0.1877 H 1 <0> 0.0737 36 H10 0.2401 -2.9347 -0.9749 H 1 <0> 0.0859 37 H11 -0.0364 -5.1703 -2.4720 H 1 <0> 0.0915 38 H12 1.3832 -4.1054 -2.7461 H 1 <0> 0.0814 39 H13 1.2214 -6.6810 -1.0811 H 1 <0> 0.0934 40 H14 2.4783 -6.1988 -2.2672 H 1 <0> 0.0895 41 H15 5.7908 -5.1379 -1.2100 H 1 <0> 0.3415 42 H16 4.9256 -3.1956 -1.7134 H 1 <0> 0.3944 43 H17 -1.5519 -0.5134 4.2688 H 1 <0> 0.0822 44 H18 -2.2312 -1.0394 2.6907 H 1 <0> 0.1057 45 H19 -3.2498 -1.9011 5.1494 H 1 <0> 0.1015 46 H20 -3.3513 -2.8798 3.6512 H 1 <0> 0.1062 47 H21 -1.2636 -4.8372 6.1697 H 1 <0> 0.4118 48 H22 0.2633 -0.8344 5.3389 H 1 <0> 0.4015 @BOND 1 1 2 2 2 1 31 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 5 2 7 4 6 1 8 5 32 1 9 5 6 1 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 1 33 19 41 1 34 20 42 1 35 21 22 2 36 22 23 1 37 22 30 1 38 23 24 1 39 23 28 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 1 45 26 45 1 46 26 46 1 47 27 28 2 48 27 29 1 49 29 47 1 50 30 48 1 @MOLECULE ZINC32786787 20 19 0 0 0 SMALL USER_CHARGES [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate @ATOM 1 C1 2.0397 1.1274 -1.2607 C.3 1 <0> 0.1491 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1305 3 H1 1.1154 2.6484 0.0058 H 1 <0> 0.0708 4 C3 2.0636 1.1140 1.2377 C.3 1 <0> 0.0205 5 H2 2.2273 0.0263 1.2442 H 1 <0> 0.0973 6 C4 1.3215 1.5418 2.4776 C.2 1 <0> 0.3107 7 O1 1.8493 2.2831 3.2715 O.2 1 <0> -0.4462 8 O2 3.3610 1.7129 1.2285 O.3 1 <0> -0.5713 9 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5700 10 O4 1.3761 1.6453 -2.4154 O.3 1 <0> -0.7584 11 P1 1.8958 1.3834 -3.9166 P.3 1 <0> 2.2307 12 O5 2.0263 -0.0728 -4.1465 O.2 1 <0> -1.1018 13 O6 0.8407 1.9998 -4.9649 O.3 1 <0> -0.9323 14 O7 3.3285 2.0893 -4.1193 O.3 1 <0> -1.1248 15 H3 3.0685 1.5149 -1.2244 H 1 <0> 0.0806 16 H4 2.0633 0.0289 -1.3132 H 1 <0> 0.0604 17 H5 0.2991 1.1789 2.6595 H 1 <0> 0.1025 18 H6 4.0678 1.5065 2.0457 H 1 <0> 0.4127 19 H7 -0.7021 1.1602 0.8400 H 1 <0> 0.3915 20 H8 1.0271 1.9171 -6.0458 H 1 <0> 0.4475 @BOND 1 1 2 1 2 1 10 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 9 1 8 4 5 1 9 4 6 1 10 4 8 1 11 6 7 2 12 6 17 1 13 8 18 1 14 9 19 1 15 10 11 1 16 11 12 2 17 11 13 1 18 11 14 1 19 13 20 1 @MOLECULE ZINC19850119 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3212 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2112 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5258 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6513 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5044 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6121 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4992 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8226 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2917 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1157 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> 0.0386 12 H2 4.0926 0.8265 1.6864 H 1 <0> 0.0900 13 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0512 14 H3 6.2864 0.7214 0.9741 H 1 <0> 0.0931 15 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0895 16 H4 5.9566 3.0441 -0.9339 H 1 <0> 0.0981 17 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3227 18 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1427 19 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7637 20 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2888 21 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1003 22 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1090 23 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0978 24 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.3538 25 O7 9.9053 1.5317 -6.4420 O.2 1 <0> -1.1054 26 O8 8.0559 0.2365 -7.5679 O.3 1 <0> -1.1156 27 O9 8.0069 2.8117 -7.6231 O.3 1 <0> -1.0986 28 P3 8.6700 3.5505 -8.8906 P.3 1 <0> 2.2761 29 O10 9.0760 2.4977 -9.9460 O.2 1 <0> -1.1171 30 O11 7.6051 4.5723 -9.5339 O.3 1 <0> -0.9090 31 O12 9.9224 4.3317 -8.4342 O.3 1 <0> -1.1167 32 O13 6.6574 2.7129 1.4379 O.3 1 <0> -0.5348 33 O14 4.2346 2.8294 2.2223 O.3 1 <0> -0.5476 34 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1521 35 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1739 36 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4101 37 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4101 38 H9 7.8006 1.3032 -1.0742 H 1 <0> 0.0752 39 H10 6.5461 0.0768 -1.3746 H 1 <0> 0.0634 40 H11 6.6942 2.6209 2.3999 H 1 <0> 0.3703 41 H12 4.7143 2.6866 3.0497 H 1 <0> 0.3789 42 H13 7.9375 5.0536 -10.3039 H 1 <0> 0.3994 @BOND 1 1 7 1 2 1 2 2 3 1 34 1 4 2 3 1 5 2 35 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 36 1 13 8 37 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 33 1 20 13 14 1 21 13 15 1 22 13 32 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 38 1 28 18 39 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 27 28 1 38 28 29 2 39 28 30 1 40 28 31 1 41 30 42 1 42 32 40 1 43 33 41 1 @MOLECULE ZINC04096261 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1822 2.6368 -0.4897 C.2 1 <0> 0.0253 2 C2 1.1603 2.6462 -0.3845 C.2 1 <0> 0.0571 3 N1 1.6028 1.4384 -0.8525 N.pl3 1 <0> -0.5132 4 H1 2.5257 1.1445 -0.9048 H 1 <0> 0.4636 5 C3 0.5144 0.7324 -1.2277 C.cat 1 <0> 0.3005 6 N2 -0.5495 1.4554 -1.0079 N.pl3 1 <0> -0.4722 7 C4 2.0119 3.7707 0.1462 C.3 1 <0> -0.0420 8 C5 2.0967 3.6706 1.6705 C.3 1 <0> 0.0818 9 H2 2.4965 2.6955 1.9489 H 1 <0> 0.0728 10 C6 3.0036 4.7537 2.1954 C.2 1 <0> 0.5329 11 O1 2.5369 5.8139 2.5549 O.2 1 <0> -0.4851 12 N3 4.3331 4.5444 2.2652 N.am 1 <0> -0.6136 13 C7 5.0211 3.2784 1.9531 C.3 1 <0> 0.0957 14 C8 6.4659 3.6940 1.5793 C.3 1 <0> -0.1339 15 C9 6.7201 4.8616 2.5690 C.3 1 <0> -0.1216 16 C10 5.3382 5.5425 2.6592 C.3 1 <0> 0.2110 17 H3 5.1544 5.8697 3.6825 H 1 <0> 0.1183 18 C11 5.2832 6.7223 1.7232 C.2 1 <0> 0.3597 19 N4 5.6922 7.8801 2.1198 N.2 1 <0> -0.7314 20 O2 4.8064 6.5679 0.4705 O.3 1 <0> -0.5284 21 N5 0.7591 3.8322 2.2458 N.2 1 <0> -0.5270 22 C12 0.2962 2.9461 3.0616 C.2 1 <0> 0.3890 23 C13 1.1791 1.8177 3.5288 C.3 1 <0> 0.0292 24 H4 2.2000 2.1717 3.6728 H 1 <0> 0.1137 25 C14 1.1526 0.6570 2.5070 C.3 1 <0> -0.1384 26 C15 1.2067 -0.5678 3.4520 C.3 1 <0> -0.1154 27 C16 0.6611 -0.0401 4.7604 C.2 1 <0> 0.3593 28 N6 0.6577 1.2456 4.7753 N.2 1 <0> -0.5885 29 O3 0.2356 -0.8161 5.7788 O.3 1 <0> -0.4442 30 O4 -0.9783 3.0297 3.4963 O.3 1 <0> -0.4481 31 H5 -0.8470 3.4382 -0.2028 H 1 <0> 0.2283 32 H6 0.5231 -0.2652 -1.6413 H 1 <0> 0.2674 33 H7 3.0131 3.6999 -0.2789 H 1 <0> 0.1112 34 H8 1.5661 4.7260 -0.1310 H 1 <0> 0.1321 35 H9 5.0280 2.6252 2.8256 H 1 <0> 0.0772 36 H10 4.5391 2.7824 1.1106 H 1 <0> 0.0703 37 H11 7.1649 2.8758 1.7526 H 1 <0> 0.0952 38 H12 6.5185 4.0387 0.5466 H 1 <0> 0.0833 39 H13 7.0310 4.4815 3.5421 H 1 <0> 0.0973 40 H14 7.4622 5.5521 2.1684 H 1 <0> 0.0949 41 H15 5.6568 8.6395 1.5173 H 1 <0> 0.3467 42 H16 4.8104 7.3798 -0.0547 H 1 <0> 0.3982 43 H17 0.2298 0.6653 1.9270 H 1 <0> 0.0798 44 H18 2.0250 0.6883 1.8543 H 1 <0> 0.0875 45 H19 0.5774 -1.3725 3.0718 H 1 <0> 0.1074 46 H20 2.2340 -0.9103 3.5762 H 1 <0> 0.1128 47 H21 -0.0837 -0.3197 6.5447 H 1 <0> 0.4200 48 H22 -1.2340 2.3220 4.1036 H 1 <0> 0.4154 49 H23 -1.4620 1.1815 -1.1900 H 1 <0> 0.4681 @BOND 1 1 6 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 32 1 10 6 49 1 11 7 8 1 12 7 33 1 13 7 34 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 2 18 10 12 am 19 12 16 1 20 12 13 1 21 13 14 1 22 13 35 1 23 13 36 1 24 14 15 1 25 14 37 1 26 14 38 1 27 15 16 1 28 15 39 1 29 15 40 1 30 16 17 1 31 16 18 1 32 18 19 2 33 18 20 1 34 19 41 1 35 20 42 1 36 21 22 2 37 22 23 1 38 22 30 1 39 23 24 1 40 23 28 1 41 23 25 1 42 25 26 1 43 25 43 1 44 25 44 1 45 26 27 1 46 26 45 1 47 26 46 1 48 27 28 2 49 27 29 1 50 29 47 1 51 30 48 1 @MOLECULE ZINC03870145 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0160 1.3312 0.0094 C.2 1 <0> -0.2939 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0428 3 C3 -1.2619 -0.7570 0.0100 C.2 1 <0> 0.5368 4 O1 -2.3297 -0.1597 0.0234 O.co2 1 <0> -0.6913 5 O2 -1.2453 -1.9804 0.0033 O.co2 1 <0> -0.6874 6 O3 1.1891 -0.6680 -0.0129 O.3 1 <0> -0.6459 7 P1 2.4577 0.2501 0.3606 P.3 1 <0> 2.1764 8 O4 2.2188 0.9267 1.7289 O.2 1 <0> -1.0988 9 O5 3.7791 -0.6663 0.4386 O.3 1 <0> -0.8929 10 O6 2.6461 1.3342 -0.7240 O.3 1 <0> -1.0987 11 H1 0.9118 1.8839 0.0035 H 1 <0> 0.1343 12 H2 -0.9586 1.8584 0.0167 H 1 <0> 0.1115 13 H3 4.5840 -0.1781 0.6599 H 1 <0> 0.4071 @BOND 1 1 2 2 2 1 11 1 3 1 12 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 5 1 8 6 7 1 9 7 8 2 10 7 9 1 11 7 10 1 12 9 13 1 @MOLECULE ZINC04096261 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3572 1.5853 0.4677 C.2 1 <0> -0.0437 2 C2 0.2632 0.2613 0.2405 C.2 1 <0> 0.0096 3 N1 -1.0345 -0.0431 0.0914 N.2 1 <0> -0.4789 4 H1 -1.1787 3.0051 0.5933 H 1 <0> 0.4193 5 C3 -1.7484 1.0420 0.2177 C.2 1 <0> 0.1806 6 N2 -0.9190 2.0803 0.4584 N.pl3 1 <0> -0.5714 7 C4 1.4144 -0.7084 0.1666 C.3 1 <0> -0.0130 8 C5 1.1855 -1.8485 1.1608 C.3 1 <0> 0.0721 9 H2 0.2203 -2.3147 0.9631 H 1 <0> 0.0913 10 C6 2.2792 -2.8742 1.0095 C.2 1 <0> 0.5417 11 O1 3.2725 -2.8083 1.7023 O.2 1 <0> -0.5068 12 N3 2.1534 -3.8648 0.1043 N.am 1 <0> -0.6150 13 C7 1.0578 -4.0022 -0.8725 C.3 1 <0> 0.0985 14 C8 1.6547 -4.8537 -2.0207 C.3 1 <0> -0.1333 15 C9 2.5523 -5.8476 -1.2373 C.3 1 <0> -0.1196 16 C10 3.0895 -4.9840 -0.0767 C.3 1 <0> 0.2091 17 H3 3.1362 -5.5794 0.8351 H 1 <0> 0.1115 18 C11 4.4592 -4.4564 -0.4185 C.2 1 <0> 0.3707 19 N4 5.5067 -5.1623 -0.1549 N.2 1 <0> -0.7479 20 O2 4.5901 -3.2460 -0.9999 O.3 1 <0> -0.5178 21 N5 1.2004 -1.3166 2.5258 N.2 1 <0> -0.4623 22 C12 0.1614 -1.4457 3.2800 C.2 1 <0> 0.3362 23 C13 0.1767 -0.8985 4.6840 C.3 1 <0> 0.1019 24 H4 0.1156 -1.7118 5.4071 H 1 <0> 0.1135 25 C14 -0.9951 0.0900 4.8877 C.3 1 <0> -0.1464 26 C15 -0.3310 1.1493 5.8003 C.3 1 <0> -0.1083 27 C16 1.1461 1.0030 5.5093 C.2 1 <0> 0.3227 28 N6 1.3917 -0.1072 4.9090 N.2 1 <0> -0.5263 29 O3 2.0833 1.9163 5.8381 O.3 1 <0> -0.4568 30 O4 -0.9388 -2.0708 2.8115 O.3 1 <0> -0.5049 31 H5 1.2646 2.1478 0.6306 H 1 <0> 0.1724 32 H6 -2.8244 1.0996 0.1451 H 1 <0> 0.2049 33 H7 1.4831 -1.1147 -0.8426 H 1 <0> 0.0809 34 H8 2.3415 -0.1913 0.4139 H 1 <0> 0.0851 35 H9 0.2091 -4.5158 -0.4210 H 1 <0> 0.0747 36 H10 0.7558 -3.0229 -1.2440 H 1 <0> 0.0830 37 H11 0.8707 -5.3805 -2.5647 H 1 <0> 0.0910 38 H12 2.2498 -4.2380 -2.6951 H 1 <0> 0.0799 39 H13 1.9636 -6.6839 -0.8601 H 1 <0> 0.0932 40 H14 3.3717 -6.2024 -1.8624 H 1 <0> 0.0885 41 H15 6.3883 -4.8227 -0.3749 H 1 <0> 0.3404 42 H16 5.5058 -2.9936 -1.1810 H 1 <0> 0.3932 43 H17 -1.3083 0.5286 3.9402 H 1 <0> 0.0847 44 H18 -1.8330 -0.3924 5.3911 H 1 <0> 0.0974 45 H19 -0.6753 2.1498 5.5385 H 1 <0> 0.0952 46 H20 -0.5376 0.9346 6.8488 H 1 <0> 0.1032 47 H21 2.9816 1.6684 5.5800 H 1 <0> 0.4115 48 H22 -1.6650 -2.1188 3.4483 H 1 <0> 0.3946 @BOND 1 1 2 2 2 1 31 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 5 2 7 4 6 1 8 5 32 1 9 5 6 1 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 1 33 19 41 1 34 20 42 1 35 21 22 2 36 22 23 1 37 22 30 1 38 23 24 1 39 23 28 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 1 45 26 45 1 46 26 46 1 47 27 28 2 48 27 29 1 49 29 47 1 50 30 48 1 @MOLECULE ZINC04096261 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4248 1.6219 0.1353 C.2 1 <0> 0.0130 2 C2 0.8666 1.9567 -0.0481 C.2 1 <0> 0.0678 3 N1 1.5486 0.7926 -0.2791 N.pl3 1 <0> -0.5091 4 H1 2.5000 0.7066 -0.4475 H 1 <0> 0.4641 5 C3 0.6495 -0.2138 -0.2287 C.cat 1 <0> 0.3043 6 N2 -0.5285 0.2897 0.0196 N.pl3 1 <0> -0.4734 7 C4 1.4490 3.3461 -0.0075 C.3 1 <0> -0.0459 8 C5 1.7688 3.7229 1.4405 C.3 1 <0> 0.0638 9 H2 2.4238 2.9683 1.8761 H 1 <0> 0.0855 10 C6 2.4568 5.0633 1.4706 C.2 1 <0> 0.5384 11 O1 1.8058 6.0759 1.6176 O.2 1 <0> -0.4874 12 N3 3.7957 5.1367 1.3340 N.am 1 <0> -0.6138 13 C7 4.6928 4.0042 1.0408 C.3 1 <0> 0.0993 14 C8 5.9411 4.6464 0.3858 C.3 1 <0> -0.1346 15 C9 6.0725 5.9652 1.1925 C.3 1 <0> -0.1214 16 C10 4.6026 6.3605 1.4464 C.3 1 <0> 0.2114 17 H3 4.5013 6.7807 2.4471 H 1 <0> 0.1161 18 C11 4.1545 7.3662 0.4174 C.2 1 <0> 0.3631 19 N4 4.3516 8.6256 0.6175 N.2 1 <0> -0.7361 20 O2 3.5473 6.9497 -0.7132 O.3 1 <0> -0.5255 21 N5 0.5256 3.7947 2.2124 N.2 1 <0> -0.4690 22 C12 0.3552 3.0252 3.2341 C.2 1 <0> 0.3472 23 C13 -0.9235 3.0991 4.0281 C.3 1 <0> 0.0964 24 H4 -0.7223 3.4641 5.0352 H 1 <0> 0.1217 25 C14 -1.6005 1.7098 4.0859 C.3 1 <0> -0.1454 26 C15 -3.0942 2.1067 4.0001 C.3 1 <0> -0.1135 27 C16 -3.0710 3.4600 3.3246 C.2 1 <0> 0.3301 28 N6 -1.8918 3.9717 3.3541 N.2 1 <0> -0.5336 29 O3 -4.1465 4.0533 2.7663 O.3 1 <0> -0.4518 30 O4 1.3219 2.1545 3.5916 O.3 1 <0> -0.5195 31 H5 -1.2343 2.3058 0.3438 H 1 <0> 0.2223 32 H6 0.8691 -1.2617 -0.3703 H 1 <0> 0.2672 33 H7 2.3630 3.3744 -0.6006 H 1 <0> 0.1064 34 H8 0.7283 4.0542 -0.4165 H 1 <0> 0.1285 35 H9 4.9694 3.4910 1.9618 H 1 <0> 0.0772 36 H10 4.2151 3.3112 0.3482 H 1 <0> 0.0686 37 H11 6.8205 4.0167 0.5204 H 1 <0> 0.0945 38 H12 5.7666 4.8504 -0.6707 H 1 <0> 0.0824 39 H13 6.5969 5.7918 2.1322 H 1 <0> 0.0967 40 H14 6.5785 6.7294 0.6025 H 1 <0> 0.0940 41 H15 4.0632 9.2729 -0.0449 H 1 <0> 0.3456 42 H16 3.2966 7.6664 -1.3119 H 1 <0> 0.3971 43 H17 -1.3080 1.0946 3.2350 H 1 <0> 0.0759 44 H18 -1.3816 1.2051 5.0269 H 1 <0> 0.1027 45 H19 -3.6473 1.3872 3.3963 H 1 <0> 0.0992 46 H20 -3.5275 2.1842 4.9972 H 1 <0> 0.1099 47 H21 -3.9602 4.9182 2.3760 H 1 <0> 0.4159 48 H22 1.1035 1.6216 4.3684 H 1 <0> 0.4075 49 H23 -1.3496 -0.2193 0.1071 H 1 <0> 0.4664 @BOND 1 1 6 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 32 1 10 6 49 1 11 7 8 1 12 7 33 1 13 7 34 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 2 18 10 12 am 19 12 16 1 20 12 13 1 21 13 14 1 22 13 35 1 23 13 36 1 24 14 15 1 25 14 37 1 26 14 38 1 27 15 16 1 28 15 39 1 29 15 40 1 30 16 17 1 31 16 18 1 32 18 19 2 33 18 20 1 34 19 41 1 35 20 42 1 36 21 22 2 37 22 23 1 38 22 30 1 39 23 24 1 40 23 28 1 41 23 25 1 42 25 26 1 43 25 43 1 44 25 44 1 45 26 27 1 46 26 45 1 47 26 46 1 48 27 28 2 49 27 29 1 50 29 47 1 51 30 48 1 @MOLECULE ZINC04353077 13 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0177 1.4544 0.0100 C.ar 1 <0> -0.2157 2 C2 1.2354 2.1367 0.0017 C.ar 1 <0> 0.1820 3 N1 2.3613 1.4062 -0.0130 N.ar 1 <0> -0.6421 4 C3 2.3158 0.0913 -0.0196 C.ar 1 <0> 0.5713 5 N2 1.1808 -0.6056 -0.0125 N.ar 1 <0> -0.6994 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.5254 7 O1 -1.1465 -0.7182 0.0096 O.3 1 <0> -0.7163 8 N3 3.5114 -0.6050 -0.0352 N.pl3 1 <0> -0.8523 9 N4 0.9323 3.4216 0.0120 N.2 1 <0> -0.3992 10 N5 -0.3500 3.5459 0.0251 N.2 1 <0> -0.2011 11 N6 -0.9384 2.3990 0.0290 N.2 1 <0> -0.3317 12 H1 4.3532 -0.1232 -0.0410 H 1 <0> 0.3883 13 H2 3.5077 -1.5750 -0.0404 H 1 <0> 0.3908 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 2 4 2 3 ar 5 2 9 2 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 @MOLECULE ZINC18456332 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3494 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5975 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5031 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1040 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3055 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5412 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4640 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2824 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4713 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3056 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1211 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0379 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0811 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0474 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0934 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0865 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1044 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3347 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1425 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7624 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2881 22 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.0989 23 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.1087 24 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0977 25 P2 2.7541 -9.8909 4.2648 P.3 1 <0> 2.3538 26 O6 2.2714 -11.2082 3.6178 O.2 1 <0> -1.1051 27 O7 4.2843 -9.9485 4.4702 O.3 1 <0> -1.1152 28 O8 2.0285 -9.6949 5.6886 O.3 1 <0> -1.0986 29 P3 1.7333 -10.6680 6.9368 P.3 1 <0> 2.2762 30 O9 3.0023 -11.4867 7.2630 O.2 1 <0> -1.1169 31 O10 1.3194 -9.7862 8.2187 O.3 1 <0> -0.9091 32 O11 0.5782 -11.6293 6.5784 O.3 1 <0> -1.1166 33 O12 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5307 34 O13 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5304 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8229 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2006 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2321 38 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0798 39 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0610 40 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3731 41 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3770 42 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4057 43 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4184 44 H13 1.1268 -10.3081 9.0096 H 1 <0> 0.3997 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 33 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 1 37 25 28 1 38 28 29 1 39 29 30 2 40 29 31 1 41 29 32 1 42 31 44 1 43 33 40 1 44 34 41 1 45 35 42 1 46 35 43 1 @MOLECULE ZINC08860530 69 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1245 1.2913 1.2265 C.3 1 <0> -0.1540 2 C2 0.1194 -0.2123 0.9436 C.3 1 <0> -0.1263 3 C3 -1.3223 -0.7245 0.9342 C.3 1 <0> -0.1210 4 C4 -1.3274 -2.2282 0.6513 C.3 1 <0> -0.1214 5 C5 -2.7691 -2.7404 0.6419 C.3 1 <0> -0.1202 6 C6 -2.7742 -4.2440 0.3590 C.3 1 <0> -0.1210 7 C7 -4.2159 -4.7563 0.3496 C.3 1 <0> -0.1134 8 C8 -4.2210 -6.2599 0.0667 C.3 1 <0> -0.1019 9 C9 -5.6410 -6.7645 0.0574 C.2 1 <0> -0.1620 10 C10 -6.0832 -7.4576 -0.9625 C.2 1 <0> -0.1578 11 C11 -5.1311 -7.8959 -2.0452 C.3 1 <0> -0.1021 12 C12 -5.2475 -9.4083 -2.2451 C.3 1 <0> -0.1142 13 C13 -4.2809 -9.8534 -3.3444 C.3 1 <0> -0.1200 14 C14 -4.3973 -11.3658 -3.5443 C.3 1 <0> -0.1204 15 C15 -3.4307 -11.8109 -4.6435 C.3 1 <0> -0.1194 16 C16 -3.5471 -13.3233 -4.8434 C.3 1 <0> -0.1101 17 C17 -2.5805 -13.7684 -5.9427 C.3 1 <0> -0.1130 18 C18 -2.6952 -15.2580 -6.1396 C.2 1 <0> 0.4563 19 O1 -3.4705 -15.8981 -5.4695 O.2 1 <0> -0.5091 20 O2 -1.9360 -15.8739 -7.0594 O.3 1 <0> -0.3408 21 C19 -2.0967 -17.2876 -7.1923 C.3 1 <0> 0.0338 22 C20 -1.1557 -17.8078 -8.2809 C.3 1 <0> 0.1068 23 C21 -1.4156 -19.2980 -8.5102 C.3 1 <0> 0.1101 24 O3 -0.6204 -19.7572 -9.6051 O.3 1 <0> -0.7496 25 P1 -0.6413 -21.2805 -10.1259 P.3 1 <0> 2.2118 26 O4 -2.0930 -21.6907 -10.4598 O.2 1 <0> -1.1083 27 O5 0.2699 -21.4086 -11.4470 O.3 1 <0> -0.8960 28 O6 -0.0843 -22.2092 -9.0239 O.3 1 <0> -1.1058 29 O7 0.1995 -17.6184 -7.8693 O.3 1 <0> -0.5445 30 H1 1.1516 1.6563 1.2332 H 1 <0> 0.0531 31 H2 -0.4399 1.8089 0.4508 H 1 <0> 0.0531 32 H3 -0.3345 1.4800 2.1969 H 1 <0> 0.0530 33 H4 0.5784 -0.4010 -0.0269 H 1 <0> 0.0606 34 H5 0.6838 -0.7299 1.7192 H 1 <0> 0.0603 35 H6 -1.7813 -0.5358 1.9046 H 1 <0> 0.0602 36 H7 -1.8867 -0.2070 0.1585 H 1 <0> 0.0604 37 H8 -0.8684 -2.4169 -0.3192 H 1 <0> 0.0610 38 H9 -0.7630 -2.7457 1.4270 H 1 <0> 0.0607 39 H10 -3.2281 -2.5517 1.6123 H 1 <0> 0.0602 40 H11 -3.3335 -2.2229 -0.1338 H 1 <0> 0.0605 41 H12 -2.3152 -4.4327 -0.6115 H 1 <0> 0.0613 42 H13 -2.2098 -4.7616 1.1347 H 1 <0> 0.0612 43 H14 -4.6749 -4.5676 1.3201 H 1 <0> 0.0605 44 H15 -4.7803 -4.2387 -0.4261 H 1 <0> 0.0613 45 H16 -3.7620 -6.4486 -0.9038 H 1 <0> 0.0764 46 H17 -3.6566 -6.7775 0.8424 H 1 <0> 0.0677 47 H18 -6.2941 -6.5546 0.8916 H 1 <0> 0.1065 48 H19 -7.1301 -7.7148 -1.0273 H 1 <0> 0.1071 49 H20 -5.3798 -7.3862 -2.9760 H 1 <0> 0.0678 50 H21 -4.1107 -7.6453 -1.7551 H 1 <0> 0.0757 51 H22 -4.9988 -9.9181 -1.3143 H 1 <0> 0.0618 52 H23 -6.2679 -9.6590 -2.5352 H 1 <0> 0.0616 53 H24 -4.5296 -9.3437 -4.2752 H 1 <0> 0.0616 54 H25 -3.2605 -9.6028 -3.0543 H 1 <0> 0.0612 55 H26 -4.1486 -11.8756 -2.6135 H 1 <0> 0.0627 56 H27 -5.4177 -11.6165 -3.8344 H 1 <0> 0.0627 57 H28 -3.6794 -11.3012 -5.5743 H 1 <0> 0.0645 58 H29 -2.4103 -11.5602 -4.3534 H 1 <0> 0.0645 59 H30 -3.2984 -13.8330 -3.9126 H 1 <0> 0.0718 60 H31 -4.5675 -13.5740 -5.1335 H 1 <0> 0.0719 61 H32 -2.8292 -13.2586 -6.8735 H 1 <0> 0.1056 62 H33 -1.5601 -13.5177 -5.6526 H 1 <0> 0.1059 63 H34 -1.8587 -17.7710 -6.2448 H 1 <0> 0.0759 64 H35 -3.1278 -17.5119 -7.4657 H 1 <0> 0.0825 65 H36 -1.3340 -17.2611 -9.2069 H 1 <0> 0.1164 66 H37 -1.1526 -19.8553 -7.6112 H 1 <0> 0.0599 67 H38 -2.4705 -19.4520 -8.7376 H 1 <0> 0.0666 68 H39 0.4296 -18.0776 -7.0499 H 1 <0> 0.3726 69 H40 0.3036 -22.3016 -11.8165 H 1 <0> 0.4150 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 41 1 19 6 42 1 20 7 8 1 21 7 43 1 22 7 44 1 23 8 9 1 24 8 45 1 25 8 46 1 26 9 10 2 27 9 47 1 28 10 11 1 29 10 48 1 30 11 12 1 31 11 49 1 32 11 50 1 33 12 13 1 34 12 51 1 35 12 52 1 36 13 14 1 37 13 53 1 38 13 54 1 39 14 15 1 40 14 55 1 41 14 56 1 42 15 16 1 43 15 57 1 44 15 58 1 45 16 17 1 46 16 59 1 47 16 60 1 48 17 18 1 49 17 61 1 50 17 62 1 51 18 19 2 52 18 20 1 53 20 21 1 54 21 22 1 55 21 63 1 56 21 64 1 57 22 23 1 58 22 29 1 59 22 65 1 60 23 24 1 61 23 66 1 62 23 67 1 63 24 25 1 64 25 26 2 65 25 27 1 66 25 28 1 67 27 69 1 68 29 68 1 @MOLECULE ZINC00388611 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1055 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4809 3 C2 0.0083 -0.8243 -1.1163 C.2 1 <0> -0.2315 4 C3 0.0290 -2.1309 -0.6416 C.2 1 <0> 0.3395 5 N2 0.0345 -2.0710 0.6916 N.2 1 <0> -0.5818 6 C4 0.0238 -0.8154 1.0833 C.2 1 <0> 0.5658 7 O1 0.0302 -0.4000 2.3696 O.3 1 <0> -0.6839 8 N3 0.0400 -3.1731 -1.5543 N.am 1 <0> -0.6096 9 C5 0.0306 -2.9129 -2.8753 C.2 1 <0> 0.7122 10 O2 0.0404 -3.8398 -3.6624 O.2 1 <0> -0.5705 11 N4 0.0101 -1.6538 -3.3455 N.am 1 <0> -0.5569 12 C6 -0.0012 -0.5984 -2.5052 C.2 1 <0> 0.5864 13 O3 -0.0194 0.5382 -2.9442 O.2 1 <0> -0.5534 14 C7 0.0007 -1.4241 -4.7924 C.3 1 <0> 0.0897 15 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0521 16 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0736 17 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0747 18 H4 0.0125 -2.3820 -5.3124 H 1 <0> 0.0965 19 H5 -0.8987 -0.8728 -5.0668 H 1 <0> 0.0720 20 H6 0.8811 -0.8467 -5.0743 H 1 <0> 0.0720 21 H7 0.0547 -4.0911 -1.2413 H 1 <0> 0.4285 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 6 1 6 2 3 1 7 3 12 1 8 3 4 2 9 4 5 1 10 4 8 1 11 5 6 2 12 6 7 1 13 8 9 am 14 8 21 1 15 9 10 2 16 9 11 am 17 11 12 am 18 11 14 1 19 12 13 2 20 14 18 1 21 14 19 1 22 14 20 1 @MOLECULE ZINC00538273 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1199 1.0956 -0.5812 C.3 1 <0> -0.1816 2 C2 0.1738 -0.4175 -0.3609 C.3 1 <0> 0.0715 3 H1 -0.8372 -0.8246 -0.3806 H 1 <0> 0.1292 4 C3 1.0083 -1.0666 -1.4694 C.3 1 <0> 0.0478 5 O1 1.1793 -2.4558 -1.1625 O.3 1 <0> -0.2993 6 C4 1.7179 -2.7352 0.0587 C.2 1 <0> 0.0125 7 C5 1.5340 -1.8579 1.1092 C.2 1 <0> 0.1790 8 N1 0.7918 -0.7021 0.9399 N.pl3 1 <0> -0.4377 9 C6 0.6290 0.1640 1.9512 C.2 1 <0> 0.2588 10 C7 1.1762 -0.0718 3.2010 C.2 1 <0> -0.2939 11 C8 1.9276 -1.2497 3.4341 C.2 1 <0> 0.3652 12 O2 2.4597 -1.4990 4.6495 O.3 1 <0> -0.4260 13 C9 2.1086 -2.1531 2.3723 C.2 1 <0> -0.1342 14 C10 2.8487 -3.3396 2.5546 C.2 1 <0> -0.0215 15 C11 3.0202 -4.2009 1.5212 C.2 1 <0> 0.0361 16 C12 2.4595 -3.9147 0.2527 C.2 1 <0> 0.2548 17 N2 2.6345 -4.7663 -0.7609 N.pl3 1 <0> -0.6048 18 C13 1.6738 -4.8256 -1.8734 C.3 1 <0> 0.0946 19 C14 1.2713 -6.2881 -2.0901 C.3 1 <0> -0.0237 20 N3 2.4771 -7.1027 -2.2865 N.4 1 <0> -0.3863 21 C15 3.2911 -7.0939 -1.0644 C.3 1 <0> -0.0200 22 C16 3.7966 -5.6674 -0.7997 C.3 1 <0> 0.0544 23 C17 2.0871 -8.4831 -2.6030 C.3 1 <0> -0.0480 24 F1 3.7295 -5.3363 1.7025 F 1 <0> -0.1122 25 C18 0.9772 0.8991 4.2850 C.2 1 <0> 0.5386 26 O3 0.4141 1.9619 4.0589 O.co2 1 <0> -0.6302 27 O4 1.3746 0.6452 5.4144 O.co2 1 <0> -0.6495 28 H2 1.1312 1.5018 -0.5614 H 1 <0> 0.0821 29 H3 -0.3373 1.3060 -1.5480 H 1 <0> 0.1048 30 H4 -0.4725 1.5569 0.2090 H 1 <0> 0.0914 31 H5 0.4918 -0.9639 -2.4237 H 1 <0> 0.1480 32 H6 1.9830 -0.5818 -1.5246 H 1 <0> 0.0875 33 H7 0.0583 1.0661 1.7868 H 1 <0> 0.2142 34 H8 3.2802 -3.5627 3.5192 H 1 <0> 0.1781 35 H9 0.7912 -4.2354 -1.6271 H 1 <0> 0.1458 36 H10 2.1379 -4.4354 -2.7792 H 1 <0> 0.0998 37 H11 0.7274 -6.6485 -1.2170 H 1 <0> 0.1343 38 H12 0.6346 -6.3630 -2.9716 H 1 <0> 0.1474 39 H13 2.6861 -7.4300 -0.2223 H 1 <0> 0.1362 40 H14 4.1426 -7.7626 -1.1901 H 1 <0> 0.1479 41 H15 4.4714 -5.3607 -1.5989 H 1 <0> 0.1017 42 H16 4.3181 -5.6340 0.1569 H 1 <0> 0.1610 43 H17 1.4895 -8.4919 -3.5145 H 1 <0> 0.1270 44 H18 2.9814 -9.0889 -2.7490 H 1 <0> 0.1275 45 H19 1.5011 -8.8928 -1.7803 H 1 <0> 0.1232 46 H20 3.0162 -6.7244 -3.0509 H 1 <0> 0.4260 47 H21 2.2080 -0.8576 5.3281 H 1 <0> 0.4425 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 31 1 10 4 32 1 11 5 6 1 12 6 16 1 13 6 7 2 14 7 13 1 15 7 8 1 16 8 9 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 25 1 21 11 12 1 22 11 13 2 23 12 47 1 24 13 14 1 25 14 15 2 26 14 34 1 27 15 16 1 28 15 24 1 29 16 17 2 30 17 22 1 31 17 18 1 32 18 19 1 33 18 35 1 34 18 36 1 35 19 20 1 36 19 37 1 37 19 38 1 38 20 21 1 39 20 23 1 40 20 46 1 41 21 22 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 25 26 2 50 25 27 1 @MOLECULE ZINC00538273 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1689 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0912 3 H1 -1.0203 -0.3819 0.0098 H 1 <0> 0.0987 4 C3 0.7201 -0.4985 -1.2565 C.3 1 <0> 0.0496 5 O1 0.8511 -1.9233 -1.1803 O.3 1 <0> -0.2895 6 C4 1.4737 -2.4030 -0.0677 C.ar 1 <0> 0.0791 7 C5 1.4165 -1.6828 1.1242 C.ar 1 <0> 0.1391 8 N1 0.7148 -0.4920 1.1925 N.pl3 1 <0> -0.4959 9 C6 0.6609 0.2389 2.3166 C.2 1 <0> 0.1533 10 C7 1.2772 -0.1508 3.4882 C.2 1 <0> -0.2968 11 C8 2.0263 -1.4188 3.5118 C.2 1 <0> 0.4174 12 O2 2.5801 -1.8122 4.5236 O.2 1 <0> -0.4440 13 C9 2.0773 -2.1901 2.2569 C.ar 1 <0> -0.1438 14 C10 2.7674 -3.4034 2.1893 C.ar 1 <0> -0.0871 15 C11 2.8070 -4.1020 1.0154 C.ar 1 <0> 0.0740 16 C12 2.1627 -3.6063 -0.1197 C.ar 1 <0> 0.1605 17 N2 2.2112 -4.3266 -1.3147 N.pl3 1 <0> -0.6625 18 C13 1.1827 -5.3279 -1.6349 C.3 1 <0> 0.1541 19 C14 1.8806 -6.6356 -2.0234 C.3 1 <0> 0.0392 20 N3 2.8460 -6.3710 -3.0986 N.3 1 <0> -0.5403 21 C15 3.9073 -5.4600 -2.6496 C.3 1 <0> 0.0392 22 C16 3.2890 -4.0998 -2.2895 C.3 1 <0> 0.1540 23 C17 3.4119 -7.6232 -3.6180 C.3 1 <0> 0.0255 24 F1 3.4724 -5.2761 0.9529 F 1 <0> -0.1326 25 C18 1.1882 0.6842 4.6901 C.2 1 <0> 0.5386 26 O3 0.5634 1.7364 4.6595 O.co2 1 <0> -0.7037 27 O4 1.7387 0.3291 5.7242 O.co2 1 <0> -0.6637 28 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0722 29 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0822 30 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0834 31 H5 0.1379 -0.2315 -2.1384 H 1 <0> 0.1267 32 H6 1.7086 -0.0431 -1.3163 H 1 <0> 0.0727 33 H7 0.1134 1.1698 2.3038 H 1 <0> 0.1727 34 H8 3.2697 -3.7887 3.0644 H 1 <0> 0.1516 35 H9 0.5506 -5.4953 -0.7628 H 1 <0> 0.0709 36 H10 0.5754 -4.9753 -2.4686 H 1 <0> 0.0607 37 H11 2.4034 -7.0403 -1.1568 H 1 <0> 0.0388 38 H12 1.1386 -7.3550 -2.3697 H 1 <0> 0.0787 39 H13 4.4018 -5.8811 -1.7742 H 1 <0> 0.0392 40 H14 4.6351 -5.3268 -3.4501 H 1 <0> 0.0782 41 H15 2.8803 -3.6314 -3.1849 H 1 <0> 0.0602 42 H16 4.0501 -3.4548 -1.8504 H 1 <0> 0.0701 43 H17 2.6107 -8.2475 -4.0135 H 1 <0> 0.0669 44 H18 4.1232 -7.3984 -4.4127 H 1 <0> 0.0665 45 H19 3.9216 -8.1529 -2.8132 H 1 <0> 0.0237 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 31 1 10 4 32 1 11 5 6 1 12 6 16 ar 13 6 7 ar 14 7 13 ar 15 7 8 1 16 8 9 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 25 1 21 11 12 2 22 11 13 1 23 13 14 ar 24 14 15 ar 25 14 34 1 26 15 16 ar 27 15 24 1 28 16 17 1 29 17 22 1 30 17 18 1 31 18 19 1 32 18 35 1 33 18 36 1 34 19 20 1 35 19 37 1 36 19 38 1 37 20 21 1 38 20 23 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 25 26 2 48 25 27 1 @MOLECULE ZINC13540152 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1849 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0606 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1874 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0397 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0890 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1434 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0407 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1420 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0353 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0796 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5427 12 O2 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7352 13 P1 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1639 14 O3 4.4260 -0.7339 -0.0048 O.2 1 <0> -1.2202 15 O4 4.3314 -0.9362 2.5437 O.3 1 <0> -1.1820 16 O5 3.2000 -2.7013 1.0776 O.3 1 <0> -1.2028 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7349 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1776 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2187 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2091 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1994 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5366 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7351 24 P3 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1881 25 O12 -3.2594 3.0327 2.5088 O.2 1 <0> -1.2191 26 O13 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.1952 27 O14 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2157 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7331 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1752 30 O16 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2232 31 O17 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.1870 32 O18 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2097 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0522 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0536 35 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3371 36 H8 -0.2424 1.2490 4.5078 H 1 <0> 0.3494 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 @MOLECULE ZINC13540152 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1893 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0769 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1834 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0494 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.0900 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1400 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0433 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1376 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0447 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0811 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.5467 12 O2 2.1820 -0.3203 1.2288 O.3 1 <0> -0.7362 13 P1 3.5440 -1.1787 1.2112 P.3 1 <0> 2.1559 14 O3 4.4260 -0.7339 -0.0048 O.2 1 <0> -1.2173 15 O4 4.3314 -0.9362 2.5438 O.3 1 <0> -1.1757 16 O5 3.2000 -2.7013 1.0776 O.3 1 <0> -1.1983 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7307 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1718 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2155 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2058 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1940 22 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.5355 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7384 24 P3 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1820 25 O12 -3.2594 3.0326 2.5088 O.2 1 <0> -1.2086 26 O13 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2034 27 O14 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2081 28 O15 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7299 29 P4 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2062 30 O16 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1279 31 O17 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0925 32 O18 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8895 33 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0557 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0573 35 H7 2.2812 3.4495 -0.0012 H 1 <0> 0.3497 36 H8 -0.2424 1.2490 4.5078 H 1 <0> 0.3580 37 H9 -2.3209 0.9185 -4.1816 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 28 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 34 1 19 11 35 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 36 1 29 23 24 1 30 24 25 2 31 24 26 1 32 24 27 1 33 28 29 1 34 29 30 2 35 29 31 1 36 29 32 1 37 32 37 1 @MOLECULE ZINC00895081 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1234 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4548 3 O1 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.4540 4 O2 -1.1511 -0.6910 0.0093 O.3 1 <0> -0.5313 5 C3 1.4170 2.0324 -0.0006 C.3 1 <0> 0.0901 6 C4 1.3994 3.5564 0.1335 C.3 1 <0> -0.1924 7 C5 2.8132 4.0780 0.1228 C.2 1 <0> 0.4906 8 O3 3.7482 3.3027 0.0177 O.co2 1 <0> -0.6439 9 O4 3.0220 5.2753 0.2193 O.co2 1 <0> -0.7413 10 C6 2.1814 1.4354 1.1529 C.2 1 <0> 0.5440 11 O5 3.1755 0.7618 0.9419 O.co2 1 <0> -0.6492 12 O6 1.8058 1.6261 2.2970 O.co2 1 <0> -0.7335 13 O7 2.0493 1.6696 -1.2297 O.3 1 <0> -0.5036 14 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.0801 15 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1031 16 H3 0.8465 3.9881 -0.7007 H 1 <0> 0.0380 17 H4 0.9171 3.8331 1.0711 H 1 <0> 0.0632 18 H5 1.6098 2.0202 -2.0165 H 1 <0> 0.3211 19 H6 -1.0370 -1.6512 0.0031 H 1 <0> 0.3877 @BOND 1 1 2 1 2 1 5 1 3 1 14 1 4 1 15 1 5 2 3 2 6 2 4 1 7 4 19 1 8 5 6 1 9 5 10 1 10 5 13 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 2 15 7 9 1 16 10 11 2 17 10 12 1 18 13 18 1 @MOLECULE ZINC33689262 32 32 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] dihydrogen phosphate @ATOM 1 C1 2.2908 5.5577 -1.1397 C.3 1 <0> 0.0929 2 C2 0.8295 5.1060 -1.1789 C.3 1 <0> 0.1387 3 H1 0.2656 5.5050 -0.3229 H 1 <0> 0.0804 4 C3 0.7689 3.5778 -1.2191 C.3 1 <0> 0.0833 5 H2 1.3330 3.1797 -2.0754 H 1 <0> 0.0774 6 C4 -0.6931 3.1254 -1.2571 C.3 1 <0> 0.1061 7 H3 -1.2183 3.5354 -2.1324 H 1 <0> 0.0636 8 C5 -0.7465 1.5946 -1.2366 C.3 1 <0> 0.0910 9 H4 -0.3273 1.1632 -2.1575 H 1 <0> 0.0719 10 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0787 11 H5 -0.0352 -0.0124 0.0676 H 1 <0> 0.0659 12 C7 1.4231 1.6170 -0.0028 C.3 1 <0> 0.2841 13 H6 2.0109 1.2629 -0.8625 H 1 <0> 0.0560 14 O1 1.4009 3.0450 -0.0534 O.3 1 <0> -0.3804 15 O2 2.0973 1.1924 1.1834 O.3 1 <0> -0.7095 16 P1 3.6839 0.9251 1.2423 P.3 1 <0> 2.2039 17 O3 4.0590 -0.0508 0.1948 O.2 1 <0> -1.0944 18 O4 4.4705 2.3078 0.9941 O.3 1 <0> -0.9375 19 O5 4.0757 0.3370 2.6889 O.3 1 <0> -1.0934 20 O6 -0.6839 1.5478 1.1819 O.3 1 <0> -0.5594 21 O7 -2.1086 1.1643 -1.1977 O.3 1 <0> -0.5869 22 O8 -1.3828 3.6426 -0.1175 O.3 1 <0> -0.5577 23 O9 0.1975 5.6386 -2.3447 O.3 1 <0> -0.5825 24 O10 2.3467 6.9772 -0.9849 O.3 1 <0> -0.5959 25 H7 2.8008 5.0761 -0.2924 H 1 <0> 0.0760 26 H8 2.7884 5.2713 -2.0780 H 1 <0> 0.0453 27 H9 -0.2988 1.2802 2.1769 H 1 <0> 0.4129 28 H10 -2.3458 0.0903 -1.1784 H 1 <0> 0.4116 29 H11 -2.4505 3.4207 0.0267 H 1 <0> 0.4077 30 H12 -0.8618 5.4198 -2.5446 H 1 <0> 0.3993 31 H13 3.3201 7.4872 -0.9359 H 1 <0> 0.4051 32 H14 5.5704 2.3232 0.9982 H 1 <0> 0.4460 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 22 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 1 18 10 12 1 19 10 20 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 32 1 28 20 27 1 29 21 28 1 30 22 29 1 31 23 30 1 32 24 31 1 @MOLECULE ZINC33689266 32 32 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] dihydrogen phosphate @ATOM 1 C1 0.2620 3.9639 -1.2044 C.3 1 <0> 0.0945 2 C2 1.1351 3.5491 -0.0184 C.3 1 <0> 0.1359 3 H1 2.1177 4.0423 -0.0546 H 1 <0> 0.0769 4 C3 1.2791 2.0260 0.0007 C.3 1 <0> 0.0759 5 H2 1.7729 1.6615 -0.9121 H 1 <0> 0.0962 6 C4 2.0458 1.6014 1.2560 C.3 1 <0> 0.1048 7 H3 1.5793 2.0043 2.1671 H 1 <0> 0.0698 8 C5 2.1334 0.0727 1.2986 C.3 1 <0> 0.1047 9 H4 2.6883 -0.2758 2.1822 H 1 <0> 0.0548 10 C6 0.7175 -0.5102 1.2573 C.3 1 <0> 0.0716 11 H5 0.1534 -0.2634 2.1688 H 1 <0> 0.0690 12 C7 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2714 13 H6 -1.0392 -0.3505 -0.0740 H 1 <0> 0.1000 14 O1 -0.0173 1.4248 0.0099 O.3 1 <0> -0.3761 15 O2 0.6948 -0.4649 -1.1598 O.3 1 <0> -0.7097 16 P1 -0.0419 -0.7596 -2.5607 P.3 1 <0> 2.2021 17 O3 -1.1476 -1.7192 -2.3443 O.2 1 <0> -1.1004 18 O4 -0.6327 0.6147 -3.1559 O.3 1 <0> -0.9414 19 O5 1.0152 -1.3848 -3.6018 O.3 1 <0> -1.0979 20 O6 0.7892 -1.9370 1.2235 O.3 1 <0> -0.5847 21 O7 2.8761 -0.3952 0.1710 O.3 1 <0> -0.5584 22 O8 3.3630 2.1544 1.2224 O.3 1 <0> -0.5790 23 O9 0.5249 3.9852 1.1979 O.3 1 <0> -0.5805 24 O10 0.2227 5.3897 -1.2912 O.3 1 <0> -0.5992 25 H7 0.6844 3.5515 -2.1326 H 1 <0> 0.0615 26 H8 -0.7578 3.5769 -1.0620 H 1 <0> 0.0610 27 H9 -0.1345 -2.5335 1.1912 H 1 <0> 0.4172 28 H10 3.0440 -1.4734 0.0320 H 1 <0> 0.4148 29 H11 4.0641 1.9558 2.0464 H 1 <0> 0.4061 30 H12 1.0105 3.7763 2.1626 H 1 <0> 0.3913 31 H13 -0.3597 5.8764 -2.0874 H 1 <0> 0.4034 32 H14 -1.1733 0.6117 -4.1139 H 1 <0> 0.4443 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 14 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 22 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 1 18 10 12 1 19 10 20 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 32 1 28 20 27 1 29 21 28 1 30 22 29 1 31 23 30 1 32 24 31 1 @MOLECULE ZINC35024530 77 77 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0276 1.3236 -0.1249 C.ar 1 <0> 0.1189 2 C2 1.1218 2.0501 0.1226 C.ar 1 <0> -0.0826 3 C3 2.3326 1.3832 0.2303 C.ar 1 <0> 0.0406 4 C4 2.3418 0.0044 0.0843 C.ar 1 <0> -0.0728 5 C5 1.1523 -0.6546 -0.1620 C.ar 1 <0> 0.1295 6 N1 0.0188 0.0125 -0.2583 N.ar 1 <0> -0.3277 7 C6 -1.2213 -0.7222 -0.5202 C.3 1 <0> 0.0451 8 C7 -1.4432 -0.8262 -2.0304 C.3 1 <0> -0.1447 9 C8 -2.7383 -1.5935 -2.3040 C.3 1 <0> -0.1298 10 C9 -2.9602 -1.6975 -3.8142 C.3 1 <0> -0.1280 11 C10 -4.2553 -2.4648 -4.0877 C.3 1 <0> -0.0522 12 H1 -4.2175 -3.4319 -3.5864 H 1 <0> 0.1359 13 C11 -4.4112 -2.6742 -5.5720 C.2 1 <0> 0.4852 14 O1 -3.6696 -3.4424 -6.1605 O.co2 1 <0> -0.6280 15 O2 -5.2790 -2.0753 -6.1842 O.co2 1 <0> -0.6660 16 N2 -5.3978 -1.6940 -3.5793 N.4 1 <0> -0.6141 17 C12 3.6326 -0.7657 0.1923 C.3 1 <0> -0.1076 18 C13 4.3244 -0.7955 -1.1720 C.3 1 <0> -0.1288 19 C14 5.5694 -1.6814 -1.0933 C.3 1 <0> -0.0506 20 H2 5.2900 -2.6688 -0.7260 H 1 <0> 0.1389 21 C15 6.1818 -1.8101 -2.4643 C.2 1 <0> 0.4828 22 O3 7.0243 -1.0098 -2.8332 O.co2 1 <0> -0.6541 23 O4 5.8347 -2.7146 -3.2045 O.co2 1 <0> -0.6283 24 N3 6.5442 -1.0756 -0.1765 N.4 1 <0> -0.6185 25 C16 3.6083 2.1390 0.4992 C.3 1 <0> -0.1169 26 C17 3.8299 2.2446 2.0094 C.3 1 <0> -0.1307 27 C18 5.1801 2.9108 2.2814 C.3 1 <0> -0.1311 28 C19 5.4017 3.0163 3.7916 C.3 1 <0> -0.0527 29 H3 5.3056 2.0288 4.2428 H 1 <0> 0.1336 30 C20 6.7817 3.5591 4.0601 C.2 1 <0> 0.4859 31 O5 6.9173 4.6831 4.5124 O.co2 1 <0> -0.6601 32 O6 7.7626 2.8741 3.8249 O.co2 1 <0> -0.6312 33 N4 4.3989 3.9195 4.3717 N.4 1 <0> -0.6154 34 C21 1.0598 3.5483 0.2731 C.3 1 <0> -0.1006 35 C22 1.3724 4.2092 -1.0709 C.3 1 <0> -0.1312 36 C23 1.3096 5.7303 -0.9181 C.3 1 <0> -0.0511 37 H4 1.9766 6.0426 -0.1146 H 1 <0> 0.1375 38 C24 1.7366 6.3827 -2.2077 C.2 1 <0> 0.4819 39 O7 0.9082 6.6390 -3.0648 O.co2 1 <0> -0.6571 40 O8 2.9105 6.6544 -2.3939 O.co2 1 <0> -0.6224 41 N5 -0.0660 6.1337 -0.5973 N.4 1 <0> -0.6175 42 H5 -0.9753 1.8351 -0.2057 H 1 <0> 0.2029 43 H6 1.1510 -1.7285 -0.2773 H 1 <0> 0.2099 44 H7 -1.1478 -1.7227 -0.0940 H 1 <0> 0.1342 45 H8 -2.0594 -0.1942 -0.0653 H 1 <0> 0.1298 46 H9 -1.5167 0.1743 -2.4566 H 1 <0> 0.0878 47 H10 -0.6051 -1.3542 -2.4853 H 1 <0> 0.0950 48 H11 -2.6648 -2.5940 -1.8778 H 1 <0> 0.0884 49 H12 -3.5764 -1.0655 -1.8491 H 1 <0> 0.0646 50 H13 -3.0337 -0.6970 -4.2404 H 1 <0> 0.0857 51 H14 -2.1221 -2.2255 -4.2691 H 1 <0> 0.1159 52 H15 -5.4328 -0.7988 -4.0434 H 1 <0> 0.4323 53 H16 -6.2519 -2.2000 -3.7597 H 1 <0> 0.4376 54 H17 4.2845 -0.2819 0.9197 H 1 <0> 0.0940 55 H18 3.4216 -1.7852 0.5151 H 1 <0> 0.1113 56 H19 3.6390 -1.1975 -1.9182 H 1 <0> 0.1139 57 H20 4.6157 0.2163 -1.4539 H 1 <0> 0.0946 58 H21 6.8028 -0.1615 -0.5165 H 1 <0> 0.4361 59 H22 6.1342 -0.9894 0.7414 H 1 <0> 0.4084 60 H23 4.4464 1.6104 0.0451 H 1 <0> 0.1071 61 H24 3.5351 3.1391 0.0720 H 1 <0> 0.1140 62 H25 3.0338 2.8429 2.4525 H 1 <0> 0.0650 63 H26 3.8220 1.2469 2.4484 H 1 <0> 0.0838 64 H27 5.9763 2.3125 1.8383 H 1 <0> 0.1143 65 H28 5.1881 3.9084 1.8424 H 1 <0> 0.0948 66 H29 3.4749 3.5561 4.1919 H 1 <0> 0.4053 67 H30 4.5451 3.9891 5.3676 H 1 <0> 0.4385 68 H31 0.0610 3.8399 0.5978 H 1 <0> 0.0884 69 H32 1.7912 3.8695 1.0148 H 1 <0> 0.1074 70 H33 2.3713 3.9177 -1.3956 H 1 <0> 0.1161 71 H34 0.6411 3.8880 -1.8126 H 1 <0> 0.0945 72 H35 -0.1075 7.1368 -0.4965 H 1 <0> 0.4399 73 H36 -0.6835 5.8446 -1.3411 H 1 <0> 0.4353 74 H37 7.3653 -1.6598 -0.1246 H 1 <0> 0.4409 75 H38 -5.2934 -1.5538 -2.5855 H 1 <0> 0.4070 76 H39 4.4879 4.8337 3.9540 H 1 <0> 0.4344 77 H40 -0.3519 5.6969 0.2661 H 1 <0> 0.4069 @BOND 1 1 6 ar 2 1 2 ar 3 1 42 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 43 1 12 6 7 1 13 7 8 1 14 7 44 1 15 7 45 1 16 8 9 1 17 8 46 1 18 8 47 1 19 9 10 1 20 9 48 1 21 9 49 1 22 10 11 1 23 10 50 1 24 10 51 1 25 11 12 1 26 11 13 1 27 11 16 1 28 13 14 2 29 13 15 1 30 16 52 1 31 16 53 1 32 16 75 1 33 17 18 1 34 17 54 1 35 17 55 1 36 18 19 1 37 18 56 1 38 18 57 1 39 19 20 1 40 19 21 1 41 19 24 1 42 21 22 2 43 21 23 1 44 24 58 1 45 24 59 1 46 24 74 1 47 25 26 1 48 25 60 1 49 25 61 1 50 26 27 1 51 26 62 1 52 26 63 1 53 27 28 1 54 27 64 1 55 27 65 1 56 28 29 1 57 28 30 1 58 28 33 1 59 30 31 2 60 30 32 1 61 33 66 1 62 33 67 1 63 33 76 1 64 34 35 1 65 34 68 1 66 34 69 1 67 35 36 1 68 35 70 1 69 35 71 1 70 36 37 1 71 36 38 1 72 36 41 1 73 38 39 2 74 38 40 1 75 41 72 1 76 41 73 1 77 41 77 1 @MOLECULE ZINC13431045 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3277 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2283 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5133 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6734 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5565 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6237 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5065 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8217 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2949 10 H1 4.1715 1.8441 -0.9198 H 1 <0> 0.1143 11 C6 4.4240 1.7452 1.2420 C.3 1 <0> 0.0447 12 H2 5.1661 0.9788 1.0183 H 1 <0> 0.0916 13 C7 5.1153 3.0750 1.6176 C.3 1 <0> 0.0436 14 H3 6.1992 2.9660 1.5796 H 1 <0> 0.0879 15 C8 4.6328 4.0673 0.5364 C.3 1 <0> 0.0878 16 H4 5.3571 4.1249 -0.2761 H 1 <0> 0.1012 17 O2 3.3855 3.5166 0.0574 O.3 1 <0> -0.3481 18 C9 4.4077 5.4521 1.1469 C.3 1 <0> 0.1510 19 O3 4.0752 6.3803 0.1125 O.3 1 <0> -0.7705 20 P1 3.7715 7.9360 0.3948 P.3 1 <0> 2.2986 21 O4 2.6466 8.0585 1.4468 O.2 1 <0> -1.1067 22 O5 5.0499 8.6223 0.9255 O.3 1 <0> -1.1075 23 O6 3.3077 8.6489 -0.9722 O.3 1 <0> -1.0897 24 P2 2.5902 10.0485 -1.3161 P.3 1 <0> 2.2770 25 O7 3.2513 11.1807 -0.4987 O.2 1 <0> -1.1133 26 O8 2.7464 10.3598 -2.8880 O.3 1 <0> -0.9096 27 O9 1.0905 9.9608 -0.9550 O.3 1 <0> -1.1131 28 O10 4.7018 3.5050 2.9161 O.3 1 <0> -0.5262 29 O11 3.5603 1.3120 2.2948 O.3 1 <0> -0.5318 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1548 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1861 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4134 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4077 34 H9 3.5912 5.4031 1.8674 H 1 <0> 0.0734 35 H10 5.3173 5.7795 1.6503 H 1 <0> 0.0712 36 H11 4.9280 2.8878 3.6253 H 1 <0> 0.3713 37 H12 4.0220 1.0815 3.1126 H 1 <0> 0.3758 38 H13 2.3366 11.1900 -3.1671 H 1 <0> 0.4051 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 38 1 38 28 36 1 39 29 37 1 @MOLECULE ZINC13431047 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3217 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2149 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5268 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6567 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5243 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6188 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5021 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8216 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2999 10 H1 3.4379 3.1643 -0.1162 H 1 <0> 0.1218 11 C6 4.4028 1.7835 1.2708 C.3 1 <0> 0.0333 12 H2 4.2748 0.7441 1.5731 H 1 <0> 0.1009 13 C7 5.8556 2.0523 0.7922 C.3 1 <0> 0.0511 14 H3 6.5681 1.4542 1.3602 H 1 <0> 0.0905 15 C8 5.8052 1.5940 -0.6812 C.3 1 <0> 0.0949 16 H4 6.1999 0.5817 -0.7673 H 1 <0> 0.1093 17 O2 4.4332 1.6195 -1.0967 O.3 1 <0> -0.3329 18 C9 6.6282 2.5475 -1.5498 C.3 1 <0> 0.1372 19 O3 6.6727 2.0528 -2.8897 O.3 1 <0> -0.7677 20 P1 7.4555 2.8071 -4.0773 P.3 1 <0> 2.3005 21 O4 6.9505 4.2633 -4.1836 O.2 1 <0> -1.1092 22 O5 8.9709 2.8082 -3.7759 O.3 1 <0> -1.1090 23 O6 7.1856 2.0426 -5.4683 O.3 1 <0> -1.0898 24 P2 7.4013 2.4280 -7.0165 P.3 1 <0> 2.2780 25 O7 8.7937 3.0728 -7.1975 O.2 1 <0> -1.1139 26 O8 7.3042 1.0984 -7.9192 O.3 1 <0> -0.9092 27 O9 6.3093 3.4291 -7.4550 O.3 1 <0> -1.1141 28 O10 6.1730 3.4424 0.8861 O.3 1 <0> -0.5312 29 O11 4.0349 2.6728 2.3271 O.3 1 <0> -0.5479 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1536 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1761 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4117 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4097 34 H9 6.1673 3.5352 -1.5423 H 1 <0> 0.0666 35 H10 7.6415 2.6164 -1.1541 H 1 <0> 0.0658 36 H11 6.1320 3.7953 1.7854 H 1 <0> 0.3761 37 H12 4.5087 2.5170 3.1555 H 1 <0> 0.3828 38 H13 7.4248 1.2559 -8.8656 H 1 <0> 0.4045 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 38 1 38 28 36 1 39 29 37 1 @MOLECULE ZINC71789370 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0813 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0438 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1879 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0676 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1754 6 H3 0.0259 -0.0175 2.5003 H 1 <0> 0.0504 7 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0871 8 H4 1.9737 1.2409 3.3785 H 1 <0> 0.0595 9 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1306 10 H5 2.1775 0.0187 1.2307 H 1 <0> 0.0395 11 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1406 12 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0542 13 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7385 14 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1702 15 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.2147 16 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1835 17 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.2038 18 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.7321 19 P2 4.7932 0.6399 1.2090 P.3 1 <0> 2.1704 20 O6 4.7163 -0.3578 2.4144 O.2 1 <0> -1.2211 21 O7 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.1825 22 O8 6.0933 1.5058 1.3300 O.3 1 <0> -1.2004 23 O9 1.4272 3.0308 2.5033 O.3 1 <0> -0.5492 24 O10 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7280 25 P3 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1638 26 O11 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.1974 27 O12 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.2126 28 O13 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1946 29 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7336 30 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2149 31 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1041 32 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1195 33 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8893 34 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5384 35 H7 2.3051 3.4361 2.4971 H 1 <0> 0.3623 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3809 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3630 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 1 34 1 5 3 4 1 6 3 5 1 7 3 29 1 8 5 6 1 9 5 7 1 10 5 24 1 11 7 8 1 12 7 9 1 13 7 23 1 14 9 10 1 15 9 11 1 16 9 18 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 2 21 14 16 1 22 14 17 1 23 18 19 1 24 19 20 2 25 19 21 1 26 19 22 1 27 23 35 1 28 24 25 1 29 25 26 2 30 25 27 1 31 25 28 1 32 29 30 1 33 30 31 2 34 30 32 1 35 30 33 1 36 33 36 1 37 34 37 1 @MOLECULE ZINC13431048 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3234 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2172 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5304 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6529 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5177 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6234 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5048 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8205 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2988 10 H1 4.1746 1.8467 -0.9185 H 1 <0> 0.1138 11 C6 4.4248 1.7603 1.2518 C.3 1 <0> 0.0399 12 H2 3.7727 1.6652 2.1200 H 1 <0> 0.0856 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> 0.0476 14 H3 6.3227 2.7983 0.9576 H 1 <0> 0.0925 15 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0884 16 H4 5.2399 4.4019 -0.2732 H 1 <0> 0.1017 17 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3480 18 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.1476 19 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.7699 20 P1 3.2981 7.7616 1.2849 P.3 1 <0> 2.2985 21 O4 2.3065 7.5301 2.4468 O.2 1 <0> -1.1075 22 O5 4.5438 8.5082 1.8119 O.3 1 <0> -1.1073 23 O6 2.5878 8.6440 0.1408 O.3 1 <0> -1.0896 24 P2 1.6746 9.9699 0.1565 P.3 1 <0> 2.2770 25 O7 2.2957 11.0117 1.1136 O.2 1 <0> -1.1135 26 O8 1.5964 10.5854 -1.3291 O.3 1 <0> -0.9096 27 O9 0.2521 9.6098 0.6403 O.3 1 <0> -1.1132 28 O10 5.4577 3.3962 2.7499 O.3 1 <0> -0.5375 29 O11 5.1988 0.5735 1.0659 O.3 1 <0> -0.5191 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1566 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1884 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4138 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4082 34 H9 3.5994 4.9998 2.2325 H 1 <0> 0.0660 35 H10 5.2293 5.6454 1.9242 H 1 <0> 0.0762 36 H11 5.8547 2.7233 3.3197 H 1 <0> 0.3771 37 H12 5.7289 0.3251 1.8356 H 1 <0> 0.3728 38 H13 1.0610 11.3879 -1.3947 H 1 <0> 0.4051 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 38 1 38 28 36 1 39 29 37 1 @MOLECULE ZINC13431049 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0388 -0.4907 -0.6036 C.2 1 <0> -0.3228 2 C2 2.2260 0.1604 -0.6189 C.2 1 <0> 0.2124 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5244 4 C3 1.2581 1.9244 0.5943 C.2 1 <0> 0.6740 5 O1 1.3664 3.0142 1.1315 O.2 1 <0> -0.5556 6 N2 0.0838 1.2963 0.6177 N.2 1 <0> -0.6235 7 C4 -0.0617 0.1105 0.0410 C.2 1 <0> 0.5059 8 N3 -1.2794 -0.5288 0.0716 N.pl3 1 <0> -0.8221 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2896 10 H1 3.4357 3.1524 -0.2050 H 1 <0> 0.1423 11 C6 4.3216 1.9013 1.3296 C.3 1 <0> 0.0450 12 H2 4.5473 2.8674 1.7811 H 1 <0> 0.0938 13 C7 5.6280 1.1550 0.9651 C.3 1 <0> 0.0471 14 H3 5.8501 0.3790 1.6976 H 1 <0> 0.0915 15 C8 5.2738 0.5329 -0.4096 C.3 1 <0> 0.0718 16 H4 4.7046 -0.3875 -0.2792 H 1 <0> 0.0975 17 O2 4.4612 1.5500 -1.0419 O.3 1 <0> -0.3292 18 C9 6.5417 0.2694 -1.2245 C.3 1 <0> 0.1473 19 O3 6.1979 -0.4087 -2.4345 O.3 1 <0> -0.7706 20 P1 7.2886 -0.8450 -3.5355 P.3 1 <0> 2.2978 21 O4 8.1094 0.3914 -3.9653 O.2 1 <0> -1.1057 22 O5 8.2346 -1.9064 -2.9309 O.3 1 <0> -1.1062 23 O6 6.5382 -1.4635 -4.8186 O.3 1 <0> -1.0894 24 P2 6.9902 -1.7897 -6.3290 P.3 1 <0> 2.2765 25 O7 8.3662 -2.4920 -6.3145 O.2 1 <0> -1.1130 26 O8 5.9019 -2.7556 -7.0181 O.3 1 <0> -0.9097 27 O9 7.0922 -0.4735 -7.1317 O.3 1 <0> -1.1127 28 O10 6.7207 2.0682 0.8461 O.3 1 <0> -0.5324 29 O11 3.5217 1.1125 2.2129 O.3 1 <0> -0.5421 30 H5 0.9353 -1.4536 -1.0816 H 1 <0> 0.1535 31 H6 3.0837 -0.2796 -1.1059 H 1 <0> 0.1797 32 H7 -1.3827 -1.3957 -0.3511 H 1 <0> 0.4129 33 H8 -2.0346 -0.1127 0.5158 H 1 <0> 0.4079 34 H9 7.0235 1.2174 -1.4636 H 1 <0> 0.0773 35 H10 7.2253 -0.3491 -0.6430 H 1 <0> 0.0705 36 H11 6.9218 2.5492 1.6605 H 1 <0> 0.3778 37 H12 3.9244 0.9613 3.0789 H 1 <0> 0.3820 38 H13 6.1102 -2.9941 -7.9318 H 1 <0> 0.4053 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 38 1 38 28 36 1 39 29 37 1 @MOLECULE ZINC35000844 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3675 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5060 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4203 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2397 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0932 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5773 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5185 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6466 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4403 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2794 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4227 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.2982 13 H2 0.4231 -2.8868 0.5779 H 1 <0> 0.1212 14 C7 -0.0481 -3.4861 -1.4631 C.3 1 <0> 0.0356 15 H3 0.9006 -3.0114 -1.7135 H 1 <0> 0.0869 16 C8 0.0991 -5.0242 -1.4643 C.3 1 <0> 0.0471 17 H4 1.1206 -5.3099 -1.7153 H 1 <0> 0.0890 18 C9 -0.2366 -5.4345 -0.0133 C.3 1 <0> 0.0846 19 H5 0.6757 -5.5245 0.5763 H 1 <0> 0.1028 20 O2 -1.0579 -4.3598 0.4957 O.3 1 <0> -0.3349 21 C10 -1.0114 -6.7538 0.0014 C.3 1 <0> 0.1495 22 O3 -1.2103 -7.1744 1.3525 O.3 1 <0> -0.7683 23 P1 -1.9911 -8.5268 1.7439 P.3 1 <0> 2.2896 24 O4 -3.3936 -8.5178 1.0959 O.2 1 <0> -1.0981 25 O5 -1.1950 -9.7478 1.2317 O.3 1 <0> -1.1120 26 O6 -2.1400 -8.6164 3.3445 O.3 1 <0> -1.0984 27 P2 -3.0436 -9.5073 4.3356 P.3 1 <0> 2.3537 28 O7 -4.4652 -9.6500 3.7478 O.2 1 <0> -1.1047 29 O8 -2.4085 -10.9069 4.4931 O.3 1 <0> -1.1160 30 O9 -3.1274 -8.7909 5.7750 O.3 1 <0> -1.0987 31 P3 -4.0753 -8.9764 7.0630 P.3 1 <0> 2.2756 32 O10 -4.2323 -10.4815 7.3745 O.2 1 <0> -1.1170 33 O11 -3.4132 -8.2328 8.3282 O.3 1 <0> -0.9092 34 O12 -5.4634 -8.3629 6.7736 O.3 1 <0> -1.1160 35 O13 -0.8243 -5.6148 -2.3810 O.3 1 <0> -0.5209 36 O14 -1.0678 -3.0773 -2.3770 O.3 1 <0> -0.5301 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2127 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2307 39 H8 -1.9785 -6.6126 -0.4813 H 1 <0> 0.0737 40 H9 -0.4446 -7.5140 -0.5361 H 1 <0> 0.0706 41 H10 -0.6947 -5.3430 -3.2999 H 1 <0> 0.3692 42 H11 -0.8639 -3.2650 -3.3034 H 1 <0> 0.3768 43 H12 -3.9315 -8.3034 9.1415 H 1 <0> 0.3997 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 33 43 1 44 35 41 1 45 36 42 1 @MOLECULE ZINC35000848 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3685 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4946 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4205 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2500 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.0985 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5777 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5168 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6469 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4320 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2580 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4387 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.3032 13 H2 0.4248 -2.8905 0.5770 H 1 <0> 0.1214 14 C7 -0.0546 -3.5025 -1.4665 C.3 1 <0> 0.0321 15 H3 -0.9105 -3.4206 -2.1365 H 1 <0> 0.0946 16 C8 0.4002 -4.9759 -1.3288 C.3 1 <0> 0.0521 17 H4 1.4854 -5.0340 -1.2452 H 1 <0> 0.0934 18 C9 -0.2677 -5.4572 -0.0262 C.3 1 <0> 0.0843 19 H5 0.4954 -5.7294 0.7030 H 1 <0> 0.1040 20 O2 -1.0566 -4.3660 0.4809 O.3 1 <0> -0.3342 21 C10 -1.1639 -6.6630 -0.3157 C.3 1 <0> 0.1461 22 O3 -1.6867 -7.1738 0.9122 O.3 1 <0> -0.7676 23 P1 -2.6717 -8.4452 0.9845 P.3 1 <0> 2.2896 24 O4 -3.8970 -8.1996 0.0760 O.2 1 <0> -1.0987 25 O5 -1.9199 -9.7070 0.5052 O.3 1 <0> -1.1119 26 O6 -3.1633 -8.6577 2.5028 O.3 1 <0> -1.0983 27 P2 -4.3449 -9.5110 3.1868 P.3 1 <0> 2.3539 28 O7 -5.6176 -9.4183 2.3159 O.2 1 <0> -1.1049 29 O8 -3.9097 -10.9885 3.3073 O.3 1 <0> -1.1161 30 O9 -4.6535 -8.9211 4.6527 O.3 1 <0> -1.0987 31 P3 -5.8659 -9.0986 5.6972 P.3 1 <0> 2.2757 32 O10 -6.2440 -10.5932 5.7981 O.2 1 <0> -1.1170 33 O11 -5.4100 -8.5614 7.1448 O.3 1 <0> -0.9091 34 O12 -7.0885 -8.2899 5.2093 O.3 1 <0> -1.1160 35 O13 -0.0564 -5.7464 -2.4424 O.3 1 <0> -0.5319 36 O14 1.0214 -2.6757 -1.9142 O.3 1 <0> -0.5404 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2133 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2366 39 H8 -1.9869 -6.3572 -0.9617 H 1 <0> 0.0665 40 H9 -0.5807 -7.4382 -0.8127 H 1 <0> 0.0757 41 H10 0.2892 -5.4485 -3.2949 H 1 <0> 0.3748 42 H11 1.3080 -2.8589 -2.8194 H 1 <0> 0.3808 43 H12 -6.0926 -8.6377 7.8255 H 1 <0> 0.3997 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 33 43 1 44 35 41 1 45 36 42 1 @MOLECULE ZINC03869234 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1557 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0984 3 C3 0.8348 -0.5015 1.1553 C.2 1 <0> 0.5130 4 O1 0.4739 -0.2952 2.3015 O.co2 1 <0> -0.7443 5 O2 1.8695 -1.1103 0.9422 O.co2 1 <0> -0.6872 6 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.7318 7 P1 -0.2366 -1.4001 -2.2639 P.3 1 <0> 2.1561 8 O4 -0.7505 -2.6812 -1.5228 O.2 1 <0> -1.2071 9 O5 -1.4570 -0.6074 -2.8440 O.3 1 <0> -1.2089 10 O6 0.7167 -1.8207 -3.4338 O.3 1 <0> -1.1922 11 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.7373 12 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.2176 13 O8 0.9875 4.2709 1.2089 O.2 1 <0> -1.1291 14 O9 3.2718 3.7797 0.1234 O.3 1 <0> -0.8898 15 O10 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1240 16 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0389 17 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0404 18 H3 -1.0158 -0.3818 0.0993 H 1 <0> 0.0378 19 H4 3.5588 4.7031 0.1323 H 1 <0> 0.3940 @BOND 1 1 2 1 2 1 11 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 6 1 7 2 18 1 8 3 4 2 9 3 5 1 10 6 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 11 12 1 15 12 13 2 16 12 14 1 17 12 15 1 18 14 19 1 @MOLECULE ZINC35000850 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.2994 0.0092 C.2 1 <0> 0.3673 2 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5031 3 H1 -1.1467 2.9758 0.0343 H 1 <0> 0.4196 4 C2 -1.1344 -0.7148 0.0091 C.2 1 <0> 0.2546 5 C3 -2.3644 -0.0500 0.0244 C.2 1 <0> -0.1003 6 C4 -2.3649 1.3672 0.0320 C.2 1 <0> 0.5774 7 O1 -3.4110 1.9929 0.0457 O.2 1 <0> -0.5201 8 N2 -1.1737 2.0062 0.0296 N.am 1 <0> -0.6472 9 N3 -3.3327 -0.9954 0.0281 N.2 1 <0> -0.4338 10 C5 -2.7826 -2.1752 0.0163 C.2 1 <0> 0.2525 11 N4 -1.4254 -2.0514 0.0042 N.pl3 1 <0> -0.4342 12 C6 -0.4554 -3.1492 -0.0115 C.3 1 <0> 0.2947 13 H2 0.4079 -2.8721 -0.6166 H 1 <0> 0.1422 14 C7 -0.0055 -3.4716 1.4266 C.3 1 <0> 0.0417 15 H3 1.0790 -3.4029 1.5116 H 1 <0> 0.0944 16 C8 -0.4756 -4.9290 1.6535 C.3 1 <0> 0.0481 17 H4 -0.8863 -5.0538 2.6555 H 1 <0> 0.0934 18 C9 -1.5817 -5.0844 0.5790 C.3 1 <0> 0.0723 19 H5 -2.5204 -4.6555 0.9296 H 1 <0> 0.1009 20 O2 -1.0674 -4.3345 -0.5469 O.3 1 <0> -0.3184 21 C10 -1.7694 -6.5569 0.2080 C.3 1 <0> 0.1468 22 O3 -2.8700 -6.6842 -0.6945 O.3 1 <0> -0.7675 23 P1 -3.3533 -8.0980 -1.2941 P.3 1 <0> 2.2900 24 O4 -2.1617 -8.7998 -1.9829 O.2 1 <0> -1.0985 25 O5 -3.8836 -8.9889 -0.1486 O.3 1 <0> -1.1113 26 O6 -4.5260 -7.8522 -2.3695 O.3 1 <0> -1.0979 27 P2 -5.2042 -8.7613 -3.5122 P.3 1 <0> 2.3544 28 O7 -4.1131 -9.5909 -4.2253 O.2 1 <0> -1.1054 29 O8 -6.2361 -9.7135 -2.8677 O.3 1 <0> -1.1158 30 O9 -5.9438 -7.8138 -4.5832 O.3 1 <0> -1.0985 31 P3 -6.5235 -8.0438 -6.0675 P.3 1 <0> 2.2764 32 O10 -7.3222 -9.3657 -6.1094 O.2 1 <0> -1.1172 33 O11 -7.4916 -6.8191 -6.4613 O.3 1 <0> -0.9088 34 O12 -5.3521 -8.1179 -7.0722 O.3 1 <0> -1.1168 35 O13 0.5921 -5.8507 1.4243 O.3 1 <0> -0.5294 36 O14 -0.6358 -2.5893 2.3575 O.3 1 <0> -0.5408 37 H6 0.9226 1.8343 0.0031 H 1 <0> 0.2117 38 H7 -3.3208 -3.1115 0.0163 H 1 <0> 0.2249 39 H8 -0.8632 -6.9297 -0.2692 H 1 <0> 0.0755 40 H9 -1.9700 -7.1359 1.1095 H 1 <0> 0.0698 41 H10 1.3477 -5.7325 2.0161 H 1 <0> 0.3747 42 H11 -0.3883 -2.7476 3.2788 H 1 <0> 0.3821 43 H12 -7.8777 -6.8914 -7.3450 H 1 <0> 0.3996 @BOND 1 1 2 2 2 1 37 1 3 1 8 1 4 2 4 1 5 3 8 1 6 4 11 1 7 4 5 2 8 5 6 1 9 5 9 1 10 6 8 am 11 6 7 2 12 9 10 2 13 10 38 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 36 1 22 16 17 1 23 16 18 1 24 16 35 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 39 1 30 21 40 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 30 31 1 40 31 32 2 41 31 33 1 42 31 34 1 43 33 43 1 44 35 41 1 45 36 42 1 @MOLECULE ZINC03869234 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1473 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1082 3 C3 0.8348 -0.5015 1.1553 C.2 1 <0> 0.5175 4 O1 0.4739 -0.2952 2.3015 O.co2 1 <0> -0.7267 5 O2 1.8695 -1.1103 0.9422 O.co2 1 <0> -0.6898 6 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.7258 7 P1 -0.2366 -1.4001 -2.2639 P.3 1 <0> 2.2130 8 O4 -1.5708 -0.7199 -2.6434 O.2 1 <0> -1.1295 9 O5 0.6514 -1.6169 -3.5893 O.3 1 <0> -0.8902 10 O6 -0.5247 -2.7688 -1.6075 O.3 1 <0> -1.1253 11 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.7417 12 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1559 13 O8 0.9547 4.2935 -1.1940 O.2 1 <0> -1.2078 14 O9 1.1966 4.2306 1.3521 O.3 1 <0> -1.2055 15 O10 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1882 16 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0239 17 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0334 18 H3 -1.0158 -0.3818 0.0993 H 1 <0> 0.0384 19 H4 0.2289 -2.1714 -4.2594 H 1 <0> 0.3928 @BOND 1 1 2 1 2 1 11 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 6 1 7 2 18 1 8 3 4 2 9 3 5 1 10 6 7 1 11 7 8 2 12 7 9 1 13 7 10 1 14 9 19 1 15 11 12 1 16 12 13 2 17 12 14 1 18 12 15 1 @MOLECULE ZINC26751316 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1133 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1089 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.1128 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.1678 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1710 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1665 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7156 8 P1 -1.9164 -1.4419 1.1820 P.3 1 <0> 2.1732 9 O2 -0.9967 -2.7003 1.3404 O.2 1 <0> -1.2104 10 O3 -1.9458 -0.6436 2.5298 O.3 1 <0> -1.2223 11 O4 -3.3689 -1.8995 0.8143 O.3 1 <0> -1.1976 12 O5 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.6835 13 P2 -0.6085 -1.0075 -3.5195 P.3 1 <0> 2.1698 14 O6 0.4987 -1.9796 -4.0520 O.2 1 <0> -1.2058 15 O7 -1.7675 -1.8400 -2.8729 O.3 1 <0> -1.2048 16 O8 -1.1752 -0.1597 -4.7089 O.3 1 <0> -1.2244 17 O9 2.8225 -0.4288 -2.4434 O.3 1 <0> -0.7172 18 P3 4.1490 -1.3399 -2.3973 P.3 1 <0> 2.1748 19 O10 5.2449 -0.6238 -1.5367 O.2 1 <0> -1.2224 20 O11 3.8070 -2.7283 -1.7571 O.3 1 <0> -1.2064 21 O12 4.6861 -1.5544 -3.8533 O.3 1 <0> -1.2026 22 O13 1.4417 2.0353 -2.4169 O.3 1 <0> -0.4794 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.7627 24 P4 2.0716 4.3639 1.1751 P.3 1 <0> 2.1602 25 O15 1.4926 3.9223 2.5623 O.2 1 <0> -1.2031 26 O16 3.6230 4.1458 1.1636 O.3 1 <0> -1.2036 27 O17 1.7555 5.8796 0.9359 O.3 1 <0> -1.2009 28 O18 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.4796 29 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0290 30 H2 1.9439 1.6943 0.8826 H 1 <0> 0.0380 31 H3 3.1554 1.9392 -1.2670 H 1 <0> 0.0289 32 H4 2.6808 -0.3290 -0.3846 H 1 <0> 0.0273 33 H5 0.7330 -1.5874 -1.2628 H 1 <0> 0.0349 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0272 35 H7 1.3898 2.9990 -2.4774 H 1 <0> 0.3193 36 H8 -0.7617 2.9629 -1.2077 H 1 <0> 0.3192 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 23 1 7 2 30 1 8 3 4 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 17 18 1 28 18 19 2 29 18 20 1 30 18 21 1 31 22 35 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 28 36 1 @MOLECULE ZINC26751316 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1081 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1085 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.1116 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.1715 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1670 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1676 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7114 8 P1 -1.9164 -1.4419 1.1820 P.3 1 <0> 2.1682 9 O2 -0.9967 -2.7003 1.3404 O.2 1 <0> -1.2092 10 O3 -1.9458 -0.6436 2.5298 O.3 1 <0> -1.2172 11 O4 -3.3689 -1.8995 0.8143 O.3 1 <0> -1.1922 12 O5 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.6813 13 P2 -0.6085 -1.0075 -3.5195 P.3 1 <0> 2.1687 14 O6 0.4987 -1.9796 -4.0520 O.2 1 <0> -1.2152 15 O7 -1.7675 -1.8400 -2.8729 O.3 1 <0> -1.1964 16 O8 -1.1752 -0.1597 -4.7089 O.3 1 <0> -1.2171 17 O9 2.8225 -0.4288 -2.4434 O.3 1 <0> -0.7151 18 P3 4.1490 -1.3399 -2.3973 P.3 1 <0> 2.2138 19 O10 5.2297 -0.6336 -1.5486 O.2 1 <0> -1.1315 20 O11 3.8117 -2.7091 -1.7659 O.3 1 <0> -1.1147 21 O12 4.7009 -1.5603 -3.8936 O.3 1 <0> -0.8836 22 O13 1.4417 2.0353 -2.4169 O.3 1 <0> -0.4841 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.7587 24 P4 2.0716 4.3639 1.1751 P.3 1 <0> 2.1547 25 O15 1.4926 3.9223 2.5623 O.2 1 <0> -1.1981 26 O16 3.6230 4.1458 1.1636 O.3 1 <0> -1.2023 27 O17 1.7555 5.8796 0.9359 O.3 1 <0> -1.1951 28 O18 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.4817 29 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0371 30 H2 1.9439 1.6943 0.8826 H 1 <0> 0.0414 31 H3 3.1554 1.9392 -1.2670 H 1 <0> 0.0325 32 H4 2.6808 -0.3290 -0.3846 H 1 <0> 0.0458 33 H5 0.7330 -1.5874 -1.2628 H 1 <0> 0.0395 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0307 35 H7 5.5007 -2.1017 -3.9421 H 1 <0> 0.3819 36 H8 1.3898 2.9990 -2.4774 H 1 <0> 0.3317 37 H9 -0.7617 2.9629 -1.2077 H 1 <0> 0.3245 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 23 1 7 2 30 1 8 3 4 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 17 18 1 28 18 19 2 29 18 20 1 30 18 21 1 31 21 35 1 32 22 36 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 37 1 @MOLECULE ZINC26751316 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1112 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1091 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.1111 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.1663 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1643 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1649 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7110 8 P1 -1.9164 -1.4419 1.1820 P.3 1 <0> 2.1677 9 O2 -0.9967 -2.7003 1.3405 O.2 1 <0> -1.2054 10 O3 -1.9459 -0.6436 2.5298 O.3 1 <0> -1.2210 11 O4 -3.3689 -1.8996 0.8143 O.3 1 <0> -1.1917 12 O5 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.6849 13 P2 -0.6085 -1.0075 -3.5195 P.3 1 <0> 2.1640 14 O6 0.4986 -1.9797 -4.0520 O.2 1 <0> -1.2014 15 O7 -1.7675 -1.8400 -2.8729 O.3 1 <0> -1.2006 16 O8 -1.1751 -0.1597 -4.7089 O.3 1 <0> -1.2210 17 O9 2.8225 -0.4288 -2.4434 O.3 1 <0> -0.7125 18 P3 4.1490 -1.3399 -2.3973 P.3 1 <0> 2.1694 19 O10 5.2449 -0.6238 -1.5367 O.2 1 <0> -1.2211 20 O11 3.8070 -2.7283 -1.7571 O.3 1 <0> -1.2011 21 O12 4.6861 -1.5544 -3.8533 O.3 1 <0> -1.1969 22 O13 1.4417 2.0353 -2.4169 O.3 1 <0> -0.4692 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.7573 24 P4 2.0716 4.3639 1.1751 P.3 1 <0> 2.1978 25 O15 1.5006 3.9284 2.5431 O.2 1 <0> -1.1108 26 O16 3.6016 4.1489 1.1637 O.3 1 <0> -1.1102 27 O17 1.7468 5.9215 0.9293 O.3 1 <0> -0.8941 28 O18 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.4692 29 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0341 30 H2 1.9439 1.6943 0.8826 H 1 <0> 0.0562 31 H3 3.1554 1.9392 -1.2670 H 1 <0> 0.0346 32 H4 2.6808 -0.3290 -0.3846 H 1 <0> 0.0316 33 H5 0.7330 -1.5874 -1.2628 H 1 <0> 0.0428 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0315 35 H7 1.3898 2.9990 -2.4774 H 1 <0> 0.3153 36 H8 2.1229 6.5118 1.5965 H 1 <0> 0.3927 37 H9 -0.7617 2.9629 -1.2077 H 1 <0> 0.3150 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 23 1 7 2 30 1 8 3 4 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 17 18 1 28 18 19 2 29 18 20 1 30 18 21 1 31 22 35 1 32 23 24 1 33 24 25 2 34 24 26 1 35 24 27 1 36 27 36 1 37 28 37 1 @MOLECULE ZINC26751316 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1120 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> 0.1056 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> 0.1123 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.1643 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1782 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1649 7 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.7238 8 P1 -1.9164 -1.4419 1.1820 P.3 1 <0> 2.1626 9 O2 -0.9967 -2.7003 1.3404 O.2 1 <0> -1.2028 10 O3 -1.9458 -0.6436 2.5298 O.3 1 <0> -1.2130 11 O4 -3.3689 -1.8995 0.8143 O.3 1 <0> -1.1935 12 O5 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.6781 13 P2 -0.6085 -1.0075 -3.5195 P.3 1 <0> 2.1831 14 O6 -1.5717 -2.0007 -2.8319 O.2 1 <0> -1.1066 15 O7 -1.4187 -0.1401 -4.6074 O.3 1 <0> -0.8940 16 O8 0.5222 -1.7903 -4.2236 O.3 1 <0> -1.1054 17 O9 2.8225 -0.4288 -2.4434 O.3 1 <0> -0.7219 18 P3 4.1490 -1.3399 -2.3973 P.3 1 <0> 2.1624 19 O10 5.2449 -0.6237 -1.5367 O.2 1 <0> -1.2127 20 O11 3.8070 -2.7283 -1.7571 O.3 1 <0> -1.2015 21 O12 4.6861 -1.5544 -3.8533 O.3 1 <0> -1.1954 22 O13 1.4417 2.0353 -2.4169 O.3 1 <0> -0.4980 23 O14 1.3973 3.4842 0.0074 O.3 1 <0> -0.7602 24 P4 2.0716 4.3639 1.1751 P.3 1 <0> 2.1526 25 O15 1.4926 3.9223 2.5623 O.2 1 <0> -1.1984 26 O16 3.6230 4.1458 1.1636 O.3 1 <0> -1.1988 27 O17 1.7555 5.8796 0.9359 O.3 1 <0> -1.1957 28 O18 -0.7098 1.9991 -1.1473 O.3 1 <0> -0.4987 29 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0402 30 H2 1.9439 1.6943 0.8826 H 1 <0> 0.0444 31 H3 3.1554 1.9392 -1.2670 H 1 <0> 0.0403 32 H4 2.6808 -0.3290 -0.3846 H 1 <0> 0.0446 33 H5 0.7330 -1.5874 -1.2628 H 1 <0> 0.0514 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0449 35 H7 1.3898 2.9990 -2.4774 H 1 <0> 0.3291 36 H8 -0.7617 2.9629 -1.2077 H 1 <0> 0.3295 37 H9 -1.8293 -0.6688 -5.3052 H 1 <0> 0.3761 @BOND 1 1 6 1 2 1 2 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 23 1 7 2 30 1 8 3 4 1 9 3 22 1 10 3 31 1 11 4 5 1 12 4 17 1 13 4 32 1 14 5 6 1 15 5 12 1 16 5 33 1 17 6 7 1 18 6 34 1 19 7 8 1 20 8 9 2 21 8 10 1 22 8 11 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 16 1 27 15 37 1 28 17 18 1 29 18 19 2 30 18 20 1 31 18 21 1 32 22 35 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 28 36 1 @MOLECULE ZINC03201891 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3546 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5975 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5053 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1065 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3162 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5559 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4626 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2724 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4691 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3049 11 H1 -0.2800 -2.9068 0.5884 H 1 <0> 0.1412 12 C7 0.1616 -3.4624 -1.4613 C.3 1 <0> 0.0402 13 H2 -0.9250 -3.4457 -1.5458 H 1 <0> 0.0957 14 C8 0.7020 -4.8926 -1.7044 C.3 1 <0> 0.0473 15 H3 1.1180 -4.9860 -2.7076 H 1 <0> 0.0935 16 C9 1.8147 -5.0060 -0.6314 C.3 1 <0> 0.0748 17 H4 2.7313 -4.5279 -0.9770 H 1 <0> 0.0991 18 O1 1.2648 -4.2947 0.5027 O.3 1 <0> -0.3264 19 C10 2.0741 -6.4716 -0.2770 C.3 1 <0> 0.1507 20 O2 3.1798 -6.5552 0.6244 O.3 1 <0> -0.7586 21 P1 3.7317 -7.9505 1.2082 P.3 1 <0> 2.2126 22 O3 4.0709 -8.9002 0.0378 O.2 1 <0> -1.1084 23 O4 5.0570 -7.6802 2.0814 O.3 1 <0> -0.8969 24 O5 2.6502 -8.5990 2.1008 O.3 1 <0> -1.1044 25 O6 -0.3194 -5.8678 -1.4858 O.3 1 <0> -0.5359 26 O7 0.7478 -2.5401 -2.3821 O.3 1 <0> -0.5400 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8217 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2007 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2179 30 H7 1.1872 -6.8935 0.1958 H 1 <0> 0.0757 31 H8 2.3024 -7.0301 -1.1848 H 1 <0> 0.0747 32 H9 -1.0800 -5.7799 -2.0765 H 1 <0> 0.3814 33 H10 0.5081 -2.6999 -3.3052 H 1 <0> 0.3847 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4074 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4181 36 H13 5.4448 -8.4786 2.4651 H 1 <0> 0.4150 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 36 1 35 25 32 1 36 26 33 1 37 27 34 1 38 27 35 1 @MOLECULE ZINC03201893 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3557 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5949 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5059 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1070 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3103 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5447 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4663 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2756 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4667 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3125 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1208 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0324 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0920 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0493 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0957 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0869 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.1027 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3423 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.1506 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.7585 21 P1 3.0671 -8.3049 -1.0743 P.3 1 <0> 2.2122 22 O3 2.4667 -9.5473 -0.3793 O.2 1 <0> -1.1087 23 O4 3.3671 -8.6465 -2.6188 O.3 1 <0> -0.8974 24 O5 4.3832 -7.9065 -0.3699 O.3 1 <0> -1.1050 25 O6 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5392 26 O7 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5366 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8203 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2027 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2287 30 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0664 31 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0808 32 H9 -0.0351 -5.5042 3.2377 H 1 <0> 0.3812 33 H10 -1.1790 -2.9622 2.7909 H 1 <0> 0.3835 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4083 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4188 36 H13 3.9908 -9.3743 -2.7467 H 1 <0> 0.4146 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 36 1 35 25 32 1 36 26 33 1 37 27 34 1 38 27 35 1 @MOLECULE ZINC37246271 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1161 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0782 3 C2 -0.7196 1.5817 1.2732 C.3 1 <0> 0.0684 4 H2 -1.7249 1.1627 1.3168 H 1 <0> 0.0603 5 C3 0.0756 1.1327 2.5019 C.3 1 <0> -0.0024 6 H3 0.0992 0.0437 2.5416 H 1 <0> 0.0544 7 O1 1.4103 1.6355 2.4137 O.3 1 <0> -0.3355 8 C4 2.1361 1.1674 1.2752 C.3 1 <0> 0.2958 9 H4 2.1867 0.0789 1.2988 H 1 <0> 0.0515 10 C5 1.4237 1.6178 -0.0028 C.3 1 <0> 0.0986 11 H5 1.9512 1.2245 -0.8718 H 1 <0> 0.0598 12 O2 1.4037 3.0455 -0.0606 O.3 1 <0> -0.5173 13 O3 3.4592 1.7067 1.2988 O.3 1 <0> -0.7382 14 P1 4.6940 0.9689 2.0222 P.3 1 <0> 2.2046 15 O4 4.8346 -0.4654 1.4655 O.2 1 <0> -1.1091 16 O5 6.0498 1.7898 1.7393 O.3 1 <0> -0.8962 17 O6 4.4371 0.9077 3.5444 O.3 1 <0> -1.0898 18 C6 -0.5816 1.6668 3.7485 C.2 1 <0> 0.5090 19 O7 -1.6971 1.2863 4.0605 O.co2 1 <0> -0.7031 20 O8 0.0023 2.4795 4.4451 O.co2 1 <0> -0.6547 21 O9 -0.7977 3.0084 1.2485 O.3 1 <0> -0.5257 22 O10 -0.7072 1.5608 -1.1470 O.3 1 <0> -0.5451 23 H6 2.2815 3.4511 -0.0705 H 1 <0> 0.3702 24 H7 -1.2346 3.3918 2.0213 H 1 <0> 0.3708 25 H8 -1.6257 1.2640 -1.2035 H 1 <0> 0.3687 26 H9 6.8366 1.4017 2.1460 H 1 <0> 0.4108 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 22 1 5 3 4 1 6 3 5 1 7 3 21 1 8 5 6 1 9 5 7 1 10 5 18 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 13 1 15 10 11 1 16 10 12 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 16 1 21 14 17 1 22 16 26 1 23 18 19 2 24 18 20 1 25 21 24 1 26 22 25 1 @MOLECULE ZINC01851149 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0962 2 C2 1.1690 2.0873 0.0021 C.ar 1 <0> -0.1094 3 C3 2.3816 1.4109 -0.0131 C.ar 1 <0> 0.1932 4 C4 2.3986 0.0211 -0.0208 C.ar 1 <0> -0.0428 5 C5 1.2084 -0.6828 -0.0132 C.ar 1 <0> -0.0286 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1045 7 Cl1 1.2271 -2.4187 -0.0233 Cl 1 <0> -0.0488 8 Cl2 3.9117 -0.8297 -0.0404 Cl 1 <0> -0.0433 9 N1 3.5822 2.1260 -0.0212 N.pl3 1 <0> -0.6753 10 C7 4.2154 2.5239 -1.2877 C.3 1 <0> 0.1522 11 C8 5.6814 2.0786 -1.2601 C.3 1 <0> 0.0390 12 N2 6.3271 2.6054 -0.0504 N.3 1 <0> -0.5335 13 C9 5.7110 2.0562 1.1648 C.3 1 <0> 0.0352 14 C10 4.2431 2.5059 1.2366 C.3 1 <0> 0.1520 15 C11 7.7731 2.3471 -0.0705 C.3 1 <0> 0.0570 16 C12 8.4448 3.1181 1.0676 C.3 1 <0> -0.1122 17 C13 9.9508 2.8491 1.0467 C.3 1 <0> -0.1185 18 C14 10.6225 3.6201 2.1847 C.3 1 <0> 0.0609 19 O1 12.0291 3.3688 2.1652 O.3 1 <0> -0.3131 20 C15 12.7788 3.9828 3.1179 C.ar 1 <0> 0.1632 21 C16 12.1712 4.8060 4.0560 C.ar 1 <0> -0.2281 22 C17 12.9321 5.4316 5.0250 C.ar 1 <0> -0.0412 23 C18 14.2995 5.2392 5.0634 C.ar 1 <0> -0.1625 24 C19 14.9129 4.4161 4.1277 C.ar 1 <0> 0.2001 25 C20 14.1497 3.7829 3.1569 C.ar 1 <0> -0.1880 26 N3 16.2971 4.2225 4.1697 N.am 1 <0> -0.6633 27 C21 16.9915 4.5031 5.2876 C.2 1 <0> 0.5225 28 O2 18.1937 4.3433 5.3024 O.2 1 <0> -0.5237 29 C22 16.2937 5.0132 6.5196 C.3 1 <0> -0.1395 30 C23 15.1296 5.9209 6.1201 C.3 1 <0> -0.0723 31 H1 -0.9596 1.9044 0.0260 H 1 <0> 0.1404 32 H2 1.1527 3.1672 0.0077 H 1 <0> 0.1387 33 H3 -0.9265 -0.5556 0.0083 H 1 <0> 0.1426 34 H4 3.7022 2.0431 -2.1205 H 1 <0> 0.0715 35 H5 4.1638 3.6071 -1.3984 H 1 <0> 0.0629 36 H6 5.7306 0.9897 -1.2538 H 1 <0> 0.0403 37 H7 6.1944 2.4613 -2.1423 H 1 <0> 0.0804 38 H8 5.7599 0.9676 1.1373 H 1 <0> 0.0406 39 H9 6.2457 2.4226 2.0412 H 1 <0> 0.0819 40 H10 4.1941 3.5874 1.3639 H 1 <0> 0.0629 41 H11 3.7483 2.0131 2.0736 H 1 <0> 0.0709 42 H12 7.9533 1.2798 0.0578 H 1 <0> 0.0339 43 H13 8.1873 2.6734 -1.0245 H 1 <0> 0.0769 44 H14 8.2646 4.1855 0.9393 H 1 <0> 0.0762 45 H15 8.0306 2.7918 2.0216 H 1 <0> 0.0660 46 H16 10.1310 1.7817 1.1750 H 1 <0> 0.0732 47 H17 10.3650 3.1754 0.0927 H 1 <0> 0.0761 48 H18 10.4423 4.6874 2.0565 H 1 <0> 0.0659 49 H19 10.2083 3.2938 3.1387 H 1 <0> 0.0641 50 H20 11.1023 4.9580 4.0282 H 1 <0> 0.1320 51 H21 12.4571 6.0722 5.7533 H 1 <0> 0.1337 52 H22 14.6236 3.1389 2.4308 H 1 <0> 0.1367 53 H23 16.7599 3.8832 3.3877 H 1 <0> 0.4126 54 H24 15.9140 4.1697 7.0961 H 1 <0> 0.1050 55 H25 17.0002 5.5774 7.1284 H 1 <0> 0.1106 56 H26 15.5192 6.8597 5.7264 H 1 <0> 0.0818 57 H27 14.5104 6.1229 6.9941 H 1 <0> 0.0917 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 33 1 13 9 14 1 14 9 10 1 15 10 11 1 16 10 34 1 17 10 35 1 18 11 12 1 19 11 36 1 20 11 37 1 21 12 13 1 22 12 15 1 23 13 14 1 24 13 38 1 25 13 39 1 26 14 40 1 27 14 41 1 28 15 16 1 29 15 42 1 30 15 43 1 31 16 17 1 32 16 44 1 33 16 45 1 34 17 18 1 35 17 46 1 36 17 47 1 37 18 19 1 38 18 48 1 39 18 49 1 40 19 20 1 41 20 25 ar 42 20 21 ar 43 21 22 ar 44 21 50 1 45 22 23 ar 46 22 51 1 47 23 30 1 48 23 24 ar 49 24 25 ar 50 24 26 1 51 25 52 1 52 26 27 am 53 26 53 1 54 27 28 2 55 27 29 1 56 29 30 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 @MOLECULE ZINC00895030 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1733 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0896 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4691 4 O1 -2.3406 0.2469 0.0257 O.2 1 <0> -0.5239 5 O2 -1.6391 -1.8486 0.0078 O.3 1 <0> -0.5135 6 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4923 7 O3 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6987 8 O4 1.6016 3.2490 0.0042 O.co2 1 <0> -0.6992 9 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0661 10 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0661 11 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1044 12 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1044 13 H5 -2.5763 -2.0866 0.0155 H 1 <0> 0.3958 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 2 9 3 5 1 10 5 13 1 11 6 7 2 12 6 8 1 @MOLECULE ZINC04780919 20 21 0 0 0 SMALL USER_CHARGES (2Z)-2-(hydroxymethylene)indan-1-one @ATOM 1 C1 -0.5307 -4.7176 -0.0160 C.ar 1 <0> -0.0785 2 C2 0.8515 -4.6509 -0.0286 C.ar 1 <0> -0.1305 3 C3 1.4877 -3.4281 -0.0288 C.ar 1 <0> -0.0441 4 C4 0.7354 -2.2490 -0.0162 C.ar 1 <0> -0.1884 5 C5 -0.6566 -2.3270 -0.0036 C.ar 1 <0> -0.0570 6 C6 -1.2823 -3.5559 -0.0036 C.ar 1 <0> -0.1117 7 C7 -1.1997 -0.9191 0.0147 C.3 1 <0> -0.0531 8 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.2129 9 C9 -0.0162 1.3429 0.0094 C.2 1 <0> 0.3272 10 O1 1.1416 2.0326 0.0021 O.2 1 <0> -0.5126 11 C10 1.1508 -0.8303 -0.0129 C.2 1 <0> 0.4164 12 O2 2.3021 -0.4343 -0.0220 O.2 1 <0> -0.4183 13 H1 -1.0238 -5.6784 -0.0163 H 1 <0> 0.1353 14 H2 1.4339 -5.5604 -0.0383 H 1 <0> 0.1349 15 H3 2.5666 -3.3805 -0.0385 H 1 <0> 0.1324 16 H4 -2.3608 -3.6117 0.0066 H 1 <0> 0.1340 17 H5 -1.7873 -0.7536 0.9177 H 1 <0> 0.1149 18 H6 -1.8129 -0.7447 -0.8694 H 1 <0> 0.1053 19 H7 -0.9587 1.8702 0.0168 H 1 <0> 0.1510 20 H8 0.2548 0.2011 -0.9435 H 1 <0> 0.1557 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 15 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 16 1 13 7 17 1 14 7 18 1 15 7 8 1 16 8 20 1 17 8 9 1 18 8 11 1 19 9 19 1 20 9 10 2 21 11 12 2 @MOLECULE ZINC30320708 24 23 0 0 0 SMALL USER_CHARGES [(2R,3S)-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate @ATOM 1 C1 -2.9753 3.1449 1.4609 C.3 1 <0> 0.1299 2 C2 -1.5857 2.5063 1.4166 C.3 1 <0> 0.1280 3 H1 -0.8061 3.2273 1.7036 H 1 <0> 0.0839 4 C3 -1.3295 1.9391 0.0189 C.3 1 <0> 0.0451 5 H2 -1.3341 2.7282 -0.7474 H 1 <0> 0.0942 6 C4 -0.0143 1.2034 0.0087 C.2 1 <0> 0.3189 7 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4118 8 C5 1.2804 1.9746 0.0004 C.3 1 <0> 0.0286 9 O2 2.3790 1.0609 -0.0150 O.3 1 <0> -0.5850 10 O3 -2.3822 1.0378 -0.3297 O.3 1 <0> -0.5601 11 O4 -1.5150 1.4522 2.3788 O.3 1 <0> -0.5672 12 O5 -3.1692 3.7762 2.7282 O.3 1 <0> -0.7285 13 P1 -4.5242 4.5505 3.1240 P.3 1 <0> 2.2077 14 O6 -4.8141 5.5878 2.1090 O.2 1 <0> -1.0995 15 O7 -5.7441 3.5014 3.1829 O.3 1 <0> -0.9434 16 O8 -4.3439 5.2453 4.5651 O.3 1 <0> -1.1002 17 H3 -3.0598 3.8950 0.6608 H 1 <0> 0.0709 18 H4 -3.7406 2.3680 1.3173 H 1 <0> 0.0640 19 H5 1.3215 2.6125 -0.8948 H 1 <0> 0.0810 20 H6 1.3387 2.6030 0.9014 H 1 <0> 0.0835 21 H7 3.4110 1.4417 -0.0229 H 1 <0> 0.4151 22 H8 -2.3701 0.5287 -1.3047 H 1 <0> 0.4077 23 H9 -0.5867 0.8732 2.4931 H 1 <0> 0.3912 24 H10 -6.7560 3.8484 3.4391 H 1 <0> 0.4460 @BOND 1 1 2 1 2 1 12 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 11 1 8 4 5 1 9 4 6 1 10 4 10 1 11 6 7 2 12 6 8 1 13 8 9 1 14 8 19 1 15 8 20 1 16 9 21 1 17 10 22 1 18 11 23 1 19 12 13 1 20 13 14 2 21 13 15 1 22 13 16 1 23 15 24 1 @MOLECULE ZINC18118907 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3774 0.0096 C.2 1 <0> -0.1120 2 C2 -1.2539 2.0414 0.0199 C.2 1 <0> 0.5485 3 N1 -2.3767 1.3288 0.0221 N.2 1 <0> -0.5982 4 C3 -2.3489 -0.0007 0.0147 C.2 1 <0> 0.6743 5 O1 -3.4013 -0.6182 0.0166 O.2 1 <0> -0.5266 6 N2 -1.1871 -0.6818 0.0048 N.am 1 <0> -0.6248 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3833 8 N3 1.3171 -0.3942 -0.0126 N.am 1 <0> -0.6156 9 C5 2.0958 0.7046 -0.0142 C.2 1 <0> 0.6860 10 O2 3.3127 0.7060 -0.0261 O.2 1 <0> -0.5354 11 N4 1.3137 1.8028 -0.0008 N.am 1 <0> -0.6124 12 H1 1.6201 2.7231 0.0009 H 1 <0> 0.4415 13 N5 -1.3041 3.4183 0.0281 N.pl3 1 <0> -0.8097 14 H2 -0.4823 3.9336 0.0267 H 1 <0> 0.4142 15 H3 -2.1613 3.8723 0.0351 H 1 <0> 0.4215 16 H4 1.6340 -1.3110 -0.0203 H 1 <0> 0.4441 17 H5 -1.1931 -1.6518 -0.0002 H 1 <0> 0.4213 @BOND 1 1 7 2 2 1 11 1 3 1 2 1 4 2 3 2 5 2 13 1 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 17 1 11 7 8 1 12 8 9 am 13 8 16 1 14 9 10 2 15 9 11 am 16 11 12 1 17 13 14 1 18 13 15 1 @MOLECULE ZINC00895617 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3545 2.0028 0.2640 C.3 1 <0> 0.0165 2 N1 0.1056 0.5805 -0.0065 N.3 1 <0> -0.5262 3 C2 -1.3377 0.3006 -0.0705 C.3 1 <0> 0.0524 4 C3 -1.5373 -1.0756 -0.7058 C.3 1 <0> -0.0766 5 C4 -0.6646 -2.0927 -0.0155 C.ar 1 <0> -0.0313 6 C5 -0.9534 -3.4380 -0.1924 C.ar 1 <0> -0.1981 7 C6 -0.1771 -4.4064 0.4183 C.ar 1 <0> 0.1068 8 C7 0.8998 -4.0257 1.2140 C.ar 1 <0> 0.0725 9 C8 1.1823 -2.6830 1.3885 C.ar 1 <0> -0.1000 10 C9 0.3992 -1.7149 0.7758 C.ar 1 <0> -0.0884 11 C10 0.7425 -0.2663 1.0069 C.3 1 <0> 0.1336 12 H1 0.3945 0.0325 1.9957 H 1 <0> 0.0581 13 C11 2.2603 -0.0890 0.9318 C.3 1 <0> -0.0765 14 C12 2.7507 -0.5266 -0.4244 C.ar 1 <0> -0.0715 15 C13 3.2447 -1.8060 -0.5998 C.ar 1 <0> -0.0978 16 C14 3.6952 -2.2095 -1.8418 C.ar 1 <0> -0.1479 17 C15 3.6513 -1.3299 -2.9137 C.ar 1 <0> 0.0984 18 C16 3.1547 -0.0468 -2.7352 C.ar 1 <0> -0.1477 19 C17 2.7006 0.3501 -1.4924 C.ar 1 <0> -0.0740 20 O1 4.0943 -1.7243 -4.1364 O.3 1 <0> -0.5022 21 O2 1.6704 -4.9698 1.8176 O.3 1 <0> -0.4854 22 O3 -0.4647 -5.7239 0.2426 O.3 1 <0> -0.3078 23 C18 -1.5850 -6.0383 -0.5870 C.3 1 <0> 0.0251 24 H2 1.4189 2.2121 0.1574 H 1 <0> 0.0737 25 H3 -0.2081 2.6112 -0.4441 H 1 <0> 0.0721 26 H4 0.0374 2.2405 1.2794 H 1 <0> 0.0292 27 H5 -1.7563 0.3035 0.9359 H 1 <0> 0.0403 28 H6 -1.8313 1.0593 -0.6778 H 1 <0> 0.0829 29 H7 -2.5822 -1.3706 -0.6094 H 1 <0> 0.0788 30 H8 -1.2720 -1.0285 -1.7620 H 1 <0> 0.0859 31 H9 -1.7893 -3.7309 -0.8102 H 1 <0> 0.1310 32 H10 2.0174 -2.3862 2.0057 H 1 <0> 0.1361 33 H11 2.5117 0.9601 1.0878 H 1 <0> 0.0802 34 H12 2.7356 -0.6951 1.7030 H 1 <0> 0.0798 35 H13 3.2787 -2.4904 0.2350 H 1 <0> 0.1199 36 H14 4.0817 -3.2087 -1.9781 H 1 <0> 0.1225 37 H15 3.1195 0.6398 -3.5681 H 1 <0> 0.1238 38 H16 2.3098 1.3474 -1.3539 H 1 <0> 0.1257 39 H17 3.4114 -2.1246 -4.6919 H 1 <0> 0.3882 40 H18 2.4227 -5.2626 1.2852 H 1 <0> 0.3854 41 H19 -1.7033 -7.1204 -0.6430 H 1 <0> 0.1018 42 H20 -2.4865 -5.5957 -0.1633 H 1 <0> 0.0556 43 H21 -1.4197 -5.6387 -1.5875 H 1 <0> 0.0552 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 11 1 6 2 3 1 7 3 4 1 8 3 27 1 9 3 28 1 10 4 5 1 11 4 29 1 12 4 30 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 31 1 17 7 8 ar 18 7 22 1 19 8 9 ar 20 8 21 1 21 9 10 ar 22 9 32 1 23 10 11 1 24 11 12 1 25 11 13 1 26 13 14 1 27 13 33 1 28 13 34 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 35 1 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 20 1 37 18 19 ar 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 22 23 1 43 23 41 1 44 23 42 1 45 23 43 1 @MOLECULE ZINC00895668 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3630 1.2786 -0.0551 C.3 1 <0> 0.0165 2 N1 -0.1307 -0.1704 0.0112 N.3 1 <0> -0.5261 3 C2 0.3860 -0.6808 -1.2687 C.3 1 <0> 0.0528 4 C3 0.2612 -2.2045 -1.2693 C.3 1 <0> -0.0768 5 C4 0.8586 -2.7704 -0.0062 C.ar 1 <0> -0.0311 6 C5 1.1676 -4.1224 0.0289 C.ar 1 <0> -0.1981 7 C6 1.7135 -4.6860 1.1681 C.ar 1 <0> 0.1067 8 C7 1.9525 -3.8893 2.2844 C.ar 1 <0> 0.0727 9 C8 1.6442 -2.5417 2.2435 C.ar 1 <0> -0.1010 10 C9 1.0989 -1.9801 1.0974 C.ar 1 <0> -0.0887 11 C10 0.7915 -0.5053 1.1007 C.3 1 <0> 0.1340 12 H1 1.7175 0.0554 0.9733 H 1 <0> 0.0576 13 C11 0.1523 -0.1258 2.4380 C.3 1 <0> -0.0761 14 C12 -1.1308 -0.8955 2.6178 C.ar 1 <0> -0.0735 15 C13 -2.3008 -0.4297 2.0470 C.ar 1 <0> -0.0750 16 C14 -3.4784 -1.1332 2.2108 C.ar 1 <0> -0.1490 17 C15 -3.4862 -2.3083 2.9483 C.ar 1 <0> 0.0981 18 C16 -2.3108 -2.7738 3.5196 C.ar 1 <0> -0.1464 19 C17 -1.1348 -2.0693 3.3485 C.ar 1 <0> -0.0953 20 O1 -4.6435 -3.0019 3.1112 O.3 1 <0> -0.5024 21 O2 2.4864 -4.4339 3.4103 O.3 1 <0> -0.4854 22 O3 2.0156 -6.0116 1.1974 O.3 1 <0> -0.3078 23 C18 1.7430 -6.7654 0.0143 C.3 1 <0> 0.0252 24 H2 0.5927 1.7964 -0.1368 H 1 <0> 0.0289 25 H3 -0.9765 1.5087 -0.9262 H 1 <0> 0.0721 26 H4 -0.8775 1.6058 0.8483 H 1 <0> 0.0741 27 H5 -0.1968 -0.2653 -2.0907 H 1 <0> 0.0827 28 H6 1.4332 -0.3991 -1.3793 H 1 <0> 0.0400 29 H7 -0.7915 -2.4813 -1.3273 H 1 <0> 0.0862 30 H8 0.7886 -2.6105 -2.1325 H 1 <0> 0.0786 31 H9 0.9806 -4.7386 -0.8381 H 1 <0> 0.1310 32 H10 1.8286 -1.9225 3.1089 H 1 <0> 0.1362 33 H11 0.8379 -0.3677 3.2501 H 1 <0> 0.0796 34 H12 -0.0607 0.9431 2.4485 H 1 <0> 0.0795 35 H13 -2.2942 0.4851 1.4730 H 1 <0> 0.1250 36 H14 -4.3922 -0.7686 1.7654 H 1 <0> 0.1233 37 H15 -2.3143 -3.6882 4.0941 H 1 <0> 0.1228 38 H16 -0.2186 -2.4336 3.7893 H 1 <0> 0.1227 39 H17 -4.8051 -3.6640 2.4252 H 1 <0> 0.3879 40 H18 3.4529 -4.4150 3.4362 H 1 <0> 0.3859 41 H19 2.0298 -7.8051 0.1718 H 1 <0> 0.1018 42 H20 0.6782 -6.7126 -0.2128 H 1 <0> 0.0557 43 H21 2.3129 -6.3534 -0.8184 H 1 <0> 0.0552 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 11 1 6 2 3 1 7 3 4 1 8 3 27 1 9 3 28 1 10 4 5 1 11 4 29 1 12 4 30 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 31 1 17 7 8 ar 18 7 22 1 19 8 9 ar 20 8 21 1 21 9 10 ar 22 9 32 1 23 10 11 1 24 11 12 1 25 11 13 1 26 13 14 1 27 13 33 1 28 13 34 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 35 1 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 20 1 37 18 19 ar 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 22 23 1 43 23 41 1 44 23 42 1 45 23 43 1 @MOLECULE ZINC05157163 20 20 0 0 0 SMALL USER_CHARGES (6R)-4-(dihydroxymethylene)-2,6-dihydroxy-cyclohex-2-en-1-one @ATOM 1 C1 3.2846 3.8777 1.2406 C.3 1 <0> -0.0200 2 C2 2.6932 3.5772 -0.1330 C.2 1 <0> 0.4083 3 H1 0.4373 4.7088 0.1087 H 1 <0> 0.4901 4 C3 1.3458 2.9221 -0.0009 C.3 1 <0> -0.3866 5 O1 0.3494 3.6123 0.1076 O.3 1 <0> -0.2983 6 C4 1.2260 1.5339 -0.0014 C.2 1 <0> 0.2980 7 C5 1.9975 1.8732 2.0650 C.3 1 <0> -0.1848 8 C6 3.1215 2.6955 2.1574 C.2 1 <0> -0.2299 9 C7 4.0812 2.4248 3.0869 C.2 1 <0> 0.2869 10 O2 3.9418 1.3659 3.9120 O.3 1 <0> -0.5118 11 O3 5.1706 3.2155 3.1820 O.3 1 <0> -0.5201 12 O4 1.0211 0.2109 -0.2546 O.2 1 <0> -0.4579 13 O5 3.0080 3.7180 -1.5197 O.2 1 <0> -0.4975 14 H2 2.7664 4.7482 1.6691 H 1 <0> 0.1189 15 H3 4.3541 4.1077 1.1256 H 1 <0> 0.0955 16 H4 2.2347 0.8805 2.4752 H 1 <0> 0.0480 17 H5 4.7162 1.1475 4.6620 H 1 <0> 0.4348 18 H6 5.9450 2.9970 3.9320 H 1 <0> 0.4350 19 H7 1.1698 2.3180 2.6368 H 1 <0> 0.0576 20 H8 0.2699 3.1217 0.1112 H 1 <0> 0.4337 @BOND 1 1 8 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 13 2 6 2 4 1 7 3 5 1 8 4 6 1 9 4 5 1 10 4 20 1 11 6 7 1 12 6 12 2 13 7 8 1 14 7 16 1 15 7 19 1 16 8 9 2 17 9 10 1 18 9 11 1 19 10 17 1 20 11 18 1 @MOLECULE ZINC26751316 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0898 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0502 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1796 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0726 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1705 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1782 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0591 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0824 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0554 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1228 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7325 12 P1 3.4392 0.2315 1.0737 P.3 1 <0> 2.1602 13 O2 3.1483 -1.0376 0.2024 O.2 1 <0> -1.2083 14 O3 4.6007 1.0570 0.4226 O.3 1 <0> -1.2025 15 O4 3.8581 -0.2107 2.5171 O.3 1 <0> -1.1819 16 O5 0.7108 3.6186 -1.1521 O.3 1 <0> -0.5189 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7281 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.1639 19 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.1827 20 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2217 21 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.2012 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7173 23 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.1989 24 O11 -2.4707 5.7595 1.5419 O.2 1 <0> -1.2083 25 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2214 26 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.2078 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7290 28 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1982 29 O15 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1301 30 O16 -2.6763 0.9287 3.7759 O.3 1 <0> -1.0833 31 O17 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8901 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5223 33 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0479 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0297 35 H7 1.1102 3.3433 -1.9887 H 1 <0> 0.3198 36 H8 -4.5514 -0.9014 2.7308 H 1 <0> 0.3803 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3278 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 36 1 37 32 37 1 @MOLECULE ZINC25757731 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0947 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0553 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1719 4 H2 -0.2425 1.2411 -2.1283 H 1 <0> 0.0609 5 C3 -0.7734 3.1225 -1.2231 C.3 1 <0> 0.1618 6 C4 0.6619 3.6521 -1.2340 C.3 1 <0> 0.1702 7 H3 1.1721 3.3005 -2.1308 H 1 <0> 0.0380 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0932 9 H4 0.8917 3.4968 0.9024 H 1 <0> 0.0480 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1085 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.7626 12 P1 3.4392 0.2315 1.0737 P.3 1 <0> 2.1468 13 O2 3.1483 -1.0376 0.2024 O.2 1 <0> -1.1998 14 O3 4.6007 1.0570 0.4226 O.3 1 <0> -1.1859 15 O4 3.8581 -0.2107 2.5171 O.3 1 <0> -1.1949 16 O5 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5234 17 O6 0.6426 5.0809 -1.2261 O.3 1 <0> -0.7250 18 P2 1.2945 5.9732 -2.3970 P.3 1 <0> 2.1740 19 O7 2.7960 5.5684 -2.5874 O.2 1 <0> -1.2139 20 O8 0.5147 5.7308 -3.7340 O.3 1 <0> -1.1842 21 O9 1.2073 7.4885 -2.0089 O.3 1 <0> -1.2084 22 O10 -1.4646 3.5959 -2.3808 O.3 1 <0> -0.7122 23 P3 -2.7899 4.5064 -2.2996 P.3 1 <0> 2.1911 24 O11 -3.8692 3.7809 -1.4260 O.2 1 <0> -1.2213 25 O12 -2.4356 5.8878 -1.6512 O.3 1 <0> -1.1990 26 O13 -3.3547 4.7364 -3.7428 O.3 1 <0> -1.2047 27 O14 -2.0933 1.0980 -1.2214 O.3 1 <0> -0.7223 28 P4 -2.6935 0.1674 -2.3901 P.3 1 <0> 2.2050 29 O15 -2.5164 0.8736 -3.7528 O.2 1 <0> -1.0909 30 O16 -1.9439 -1.1834 -2.4088 O.3 1 <0> -1.1327 31 O17 -4.2593 -0.0914 -2.1192 O.3 1 <0> -0.8845 32 O18 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5400 33 H5 -1.2836 3.4740 -0.3263 H 1 <0> 0.0465 34 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0580 35 H7 3.2717 3.3575 0.7539 H 1 <0> 0.3493 36 H8 -4.6873 -0.6461 -2.7857 H 1 <0> 0.3817 37 H9 -0.2663 1.2624 2.0094 H 1 <0> 0.3507 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 36 1 37 32 37 1 @MOLECULE ZINC26751294 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0955 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0576 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1759 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0309 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1608 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1770 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0310 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0955 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0575 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1160 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7678 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1533 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1946 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1955 15 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.2036 16 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.5326 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7227 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1799 19 O7 3.7500 3.1192 4.0610 O.2 1 <0> -1.2104 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2104 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2068 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7384 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1597 24 O11 -0.0159 -0.8219 5.0498 O.2 1 <0> -1.1916 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.1912 26 O13 -0.3101 -2.7617 3.4078 O.3 1 <0> -1.2194 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7213 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1780 29 O15 -3.2594 3.0326 2.5088 O.2 1 <0> -1.2141 30 O16 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2098 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2022 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5299 33 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0575 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0481 35 H7 4.0178 1.3290 0.4551 H 1 <0> 0.3453 36 H8 -0.3044 1.2838 -1.9862 H 1 <0> 0.3427 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 36 1 @MOLECULE ZINC26751294 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0940 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0664 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1815 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0491 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1564 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1763 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0348 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0925 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0599 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1153 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7635 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1472 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1932 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1903 15 O4 3.2497 1.3149 -3.4939 O.3 1 <0> -1.1978 16 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.5289 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7182 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1745 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2055 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2091 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2011 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7357 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1590 24 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.1834 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.2025 26 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.2109 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7205 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2187 29 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1237 30 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1170 31 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8829 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5426 33 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0616 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0515 35 H7 4.0178 1.3290 0.4551 H 1 <0> 0.3507 36 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3804 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3568 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 36 1 37 32 37 1 @MOLECULE ZINC26751294 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0975 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0514 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1706 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0484 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1678 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1699 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0482 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0981 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0515 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1088 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7652 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1450 13 O2 1.5890 3.1275 -2.7857 O.2 1 <0> -1.1898 14 O3 3.8772 2.9755 -1.6516 O.3 1 <0> -1.1907 15 O4 3.2498 1.3149 -3.4939 O.3 1 <0> -1.1982 16 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.5291 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7273 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1668 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2006 20 O8 1.6267 2.9058 5.4722 O.3 1 <0> -1.2055 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.1996 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7329 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1789 24 O11 -2.1021 -0.8496 3.8571 O.2 1 <0> -1.0921 25 O12 -0.5318 -2.8059 3.2705 O.3 1 <0> -0.8987 26 O13 0.1476 -1.0097 4.9879 O.3 1 <0> -1.0917 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7292 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1667 29 O15 -3.2594 3.0326 2.5088 O.2 1 <0> -1.2064 30 O16 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2005 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.1980 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5266 33 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0727 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0541 35 H7 4.0178 1.3290 0.4551 H 1 <0> 0.3525 36 H8 -0.3044 1.2838 -1.9862 H 1 <0> 0.3501 37 H9 -0.9068 -3.4035 3.9319 H 1 <0> 0.3833 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 16 35 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 25 37 1 33 27 28 1 34 28 29 2 35 28 30 1 36 28 31 1 37 32 36 1 @MOLECULE ZINC26751294 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0917 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0686 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1750 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0350 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1552 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1761 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0351 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0923 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0684 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1188 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7614 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.1862 13 O2 1.6044 3.1140 -2.7788 O.2 1 <0> -1.1003 14 O3 3.8610 2.9641 -1.6604 O.3 1 <0> -1.1004 15 O4 3.2648 1.2918 -3.5274 O.3 1 <0> -0.8962 16 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.5240 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7177 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1738 19 O7 3.7500 3.1192 4.0610 O.2 1 <0> -1.2090 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2049 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2008 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7386 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1528 24 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.1870 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.1867 26 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.2156 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7162 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1719 29 O15 -3.2594 3.0326 2.5088 O.2 1 <0> -1.2089 30 O16 -3.4171 2.8677 -0.0393 O.3 1 <0> -1.2085 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.1961 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5213 33 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0655 34 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0652 35 H7 3.6505 1.8279 -4.2337 H 1 <0> 0.3925 36 H8 4.0178 1.3290 0.4551 H 1 <0> 0.3365 37 H9 -0.3044 1.2838 -1.9862 H 1 <0> 0.3329 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 33 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 34 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 15 35 1 24 16 36 1 25 17 18 1 26 18 19 2 27 18 20 1 28 18 21 1 29 22 23 1 30 23 24 2 31 23 25 1 32 23 26 1 33 27 28 1 34 28 29 2 35 28 30 1 36 28 31 1 37 32 37 1 @MOLECULE ZINC00896740 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1052 2 C2 1.1708 2.0869 0.0021 C.ar 1 <0> -0.0748 3 C3 2.3773 1.4131 -0.0135 C.ar 1 <0> -0.0741 4 C4 2.3974 0.0294 -0.0212 C.ar 1 <0> -0.0187 5 C5 1.2096 -0.6792 -0.0132 C.ar 1 <0> -0.0996 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0239 7 Cl1 -1.4893 -0.8926 0.0121 Cl 1 <0> -0.0543 8 Cl2 3.9130 -0.8168 -0.0414 Cl 1 <0> -0.0473 9 C7 3.6714 2.1853 -0.0227 C.3 1 <0> 0.0894 10 O1 3.3901 3.5863 -0.0128 O.3 1 <0> -0.3675 11 C8 4.5556 4.4132 -0.0205 C.3 1 <0> 0.1203 12 H1 5.3720 3.8950 0.4825 H 1 <0> 0.0901 13 C9 4.9569 4.7156 -1.4656 C.3 1 <0> 0.0880 14 N1 5.3585 3.4737 -2.1309 N.pl3 1 <0> -0.4630 15 C10 6.6207 2.9457 -2.1720 C.2 1 <0> -0.0578 16 C11 6.5425 1.8039 -2.8819 C.2 1 <0> -0.0235 17 N2 5.2673 1.6393 -3.2638 N.2 1 <0> -0.4848 18 C12 4.5514 2.6330 -2.8133 C.2 1 <0> 0.1858 19 C13 4.2606 5.7038 0.6995 C.ar 1 <0> -0.0827 20 C14 2.9600 6.1639 0.7884 C.ar 1 <0> -0.0627 21 C15 2.6886 7.3473 1.4484 C.ar 1 <0> -0.1047 22 C16 3.7188 8.0723 2.0212 C.ar 1 <0> -0.0173 23 C17 5.0201 7.6123 1.9331 C.ar 1 <0> -0.1010 24 C18 5.2906 6.4250 1.2763 C.ar 1 <0> -0.0164 25 Cl3 6.9229 5.8437 1.1703 Cl 1 <0> -0.0500 26 Cl4 3.3778 9.5592 2.8499 Cl 1 <0> -0.0491 27 H2 -0.9592 1.9062 0.0260 H 1 <0> 0.1422 28 H3 1.1557 3.1667 0.0080 H 1 <0> 0.1496 29 H4 1.2248 -1.7590 -0.0191 H 1 <0> 0.1469 30 H5 4.2557 1.9258 0.8601 H 1 <0> 0.0703 31 H6 4.2377 1.9347 -0.9198 H 1 <0> 0.0923 32 H7 4.1099 5.1534 -1.9939 H 1 <0> 0.1081 33 H8 5.7910 5.4172 -1.4718 H 1 <0> 0.1055 34 H9 7.5086 3.3644 -1.7220 H 1 <0> 0.1730 35 H10 7.3627 1.1376 -3.1046 H 1 <0> 0.1698 36 H11 3.4898 2.7630 -2.9636 H 1 <0> 0.2009 37 H12 2.1557 5.5984 0.3415 H 1 <0> 0.1516 38 H13 1.6724 7.7066 1.5169 H 1 <0> 0.1454 39 H14 5.8245 8.1778 2.3799 H 1 <0> 0.1491 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 1 17 11 12 1 18 11 13 1 19 11 19 1 20 13 14 1 21 13 32 1 22 13 33 1 23 14 18 1 24 14 15 1 25 15 16 2 26 15 34 1 27 16 17 1 28 16 35 1 29 17 18 2 30 18 36 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 37 1 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 26 1 39 23 24 ar 40 23 39 1 41 24 25 1 @MOLECULE ZINC38141481 70 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1124 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1492 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5202 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5194 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.6986 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1330 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1243 8 C5 -3.0346 -3.7674 0.6205 C.3 1 <0> -0.1190 9 S1 -2.5400 -3.6857 2.3638 S.3 1 <0> -0.1475 10 S2 -4.1162 -2.7513 3.2832 S.3 1 <0> -0.0860 11 C6 -5.2812 -4.0972 3.6324 C.3 1 <0> -0.1193 12 C7 -4.7094 -4.9943 4.7320 C.3 1 <0> 0.1321 13 H2 -4.5525 -4.4058 5.6360 H 1 <0> 0.1271 14 C8 -5.6772 -6.1124 5.0221 C.2 1 <0> 0.4980 15 O2 -5.3336 -7.2659 4.8726 O.2 1 <0> -0.5492 16 N2 -6.9246 -5.8305 5.4476 N.am 1 <0> -0.6910 17 C9 -7.8654 -6.9175 5.7296 C.3 1 <0> 0.0514 18 C10 -9.1796 -6.3385 6.1864 C.2 1 <0> 0.4909 19 O3 -9.3176 -5.1299 6.2688 O.co2 1 <0> -0.6892 20 O4 -10.1049 -7.0786 6.4736 O.co2 1 <0> -0.6888 21 N3 -3.4318 -5.5571 4.2880 N.am 1 <0> -0.7038 22 C11 -2.5135 -5.9430 5.1959 C.2 1 <0> 0.5226 23 O5 -2.7448 -5.8242 6.3805 O.2 1 <0> -0.5263 24 C12 -1.1993 -6.5220 4.7391 C.3 1 <0> -0.1502 25 C13 -0.3459 -6.8748 5.9590 C.3 1 <0> -0.1113 26 C14 0.9884 -7.4627 5.4952 C.3 1 <0> -0.0483 27 H3 1.4742 -6.7664 4.8117 H 1 <0> 0.1335 28 C15 1.8768 -7.6961 6.6899 C.2 1 <0> 0.4931 29 O6 2.1250 -8.8335 7.0521 O.co2 1 <0> -0.6761 30 O7 2.3474 -6.7475 7.2943 O.co2 1 <0> -0.6370 31 N4 0.7487 -8.7380 4.8066 N.4 1 <0> -0.6147 32 C16 -3.5420 -2.4111 -1.3926 C.2 1 <0> 0.4951 33 O8 -2.8392 -2.0580 -2.3158 O.2 1 <0> -0.5460 34 N5 -4.7949 -2.8483 -1.6283 N.am 1 <0> -0.6919 35 C17 -5.3079 -2.8970 -2.9997 C.3 1 <0> 0.0510 36 C18 -6.7217 -3.4187 -2.9890 C.2 1 <0> 0.4893 37 O9 -7.2517 -3.7217 -1.9337 O.co2 1 <0> -0.6862 38 O10 -7.3355 -3.5377 -4.0357 O.co2 1 <0> -0.6881 39 C19 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0491 40 H4 1.9535 1.6326 -0.8497 H 1 <0> 0.1342 41 C20 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4922 42 O11 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6768 43 O12 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6340 44 N6 2.0906 1.6690 1.2464 N.4 1 <0> -0.6138 45 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1189 46 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0906 47 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.1055 48 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0834 49 H9 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4009 50 H10 -4.0410 -4.1796 0.5472 H 1 <0> 0.1171 51 H11 -2.3398 -4.4062 0.0752 H 1 <0> 0.1272 52 H12 -6.2317 -3.6784 3.9628 H 1 <0> 0.1476 53 H13 -5.4380 -4.6857 2.7284 H 1 <0> 0.1103 54 H14 -7.1994 -4.9080 5.5672 H 1 <0> 0.4083 55 H15 -8.0223 -7.5060 4.8256 H 1 <0> 0.0675 56 H16 -7.4581 -7.5566 6.5130 H 1 <0> 0.0654 57 H17 -3.2468 -5.6521 3.3405 H 1 <0> 0.4053 58 H18 -1.3831 -7.4217 4.1518 H 1 <0> 0.0839 59 H19 -0.6728 -5.7898 4.1269 H 1 <0> 0.1050 60 H20 -0.1620 -5.9752 6.5463 H 1 <0> 0.1177 61 H21 -0.8723 -7.6071 6.5712 H 1 <0> 0.0903 62 H22 0.2990 -9.3825 5.4394 H 1 <0> 0.4334 63 H23 0.1538 -8.5817 4.0068 H 1 <0> 0.4132 64 H24 -5.3570 -3.1308 -0.8899 H 1 <0> 0.4074 65 H25 -5.2935 -1.8952 -3.4288 H 1 <0> 0.0667 66 H26 -4.6813 -3.5579 -3.5987 H 1 <0> 0.0655 67 H27 2.1039 0.6630 1.3237 H 1 <0> 0.4116 68 H28 3.0372 2.0182 1.2392 H 1 <0> 0.4299 69 H29 1.6286 -9.1256 4.5008 H 1 <0> 0.4293 70 H30 1.5937 2.0603 2.0325 H 1 <0> 0.4330 @BOND 1 1 2 1 2 1 39 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 32 1 15 8 9 1 16 8 50 1 17 8 51 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 21 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 21 22 am 36 21 57 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 58 1 41 24 59 1 42 25 26 1 43 25 60 1 44 25 61 1 45 26 27 1 46 26 28 1 47 26 31 1 48 28 29 2 49 28 30 1 50 31 62 1 51 31 63 1 52 31 69 1 53 32 33 2 54 32 34 am 55 34 35 1 56 34 64 1 57 35 36 1 58 35 65 1 59 35 66 1 60 36 37 2 61 36 38 1 62 39 40 1 63 39 41 1 64 39 44 1 65 41 42 2 66 41 43 1 67 44 67 1 68 44 68 1 69 44 70 1 @MOLECULE ZINC38141482 70 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1109 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1503 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5208 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5239 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.6974 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1344 7 H1 -3.6410 -1.7002 0.6172 H 1 <0> 0.1230 8 C5 -3.0346 -3.7674 0.6205 C.3 1 <0> -0.1171 9 S1 -2.5400 -3.6857 2.3638 S.3 1 <0> -0.1235 10 S2 -4.1162 -2.7513 3.2832 S.3 1 <0> -0.1235 11 C6 -5.2812 -4.0972 3.6324 C.3 1 <0> -0.1170 12 C7 -4.7094 -4.9943 4.7320 C.3 1 <0> 0.1344 13 H2 -3.7188 -5.3420 4.4388 H 1 <0> 0.1230 14 C8 -5.6176 -6.1793 4.9365 C.2 1 <0> 0.4956 15 O2 -6.1315 -6.3699 6.0184 O.2 1 <0> -0.5476 16 N2 -5.8587 -7.0273 3.9171 N.am 1 <0> -0.6899 17 C9 -6.7416 -8.1794 4.1159 C.3 1 <0> 0.0511 18 C10 -6.8435 -8.9616 2.8318 C.2 1 <0> 0.4896 19 O3 -6.2350 -8.5911 1.8424 O.co2 1 <0> -0.6840 20 O4 -7.5344 -9.9650 2.7824 O.co2 1 <0> -0.6897 21 N3 -4.6103 -4.2338 5.9803 N.am 1 <0> -0.6975 22 C11 -3.7141 -4.5948 6.9200 C.2 1 <0> 0.5208 23 O5 -2.9897 -5.5492 6.7322 O.2 1 <0> -0.5239 24 C12 -3.6122 -3.8126 8.2040 C.3 1 <0> -0.1503 25 C13 -2.5265 -4.4263 9.0903 C.3 1 <0> -0.1110 26 C14 -2.4230 -3.6321 10.3939 C.3 1 <0> -0.0496 27 H3 -3.4017 -3.5894 10.8720 H 1 <0> 0.1350 28 C15 -1.4420 -4.3076 11.3171 C.2 1 <0> 0.4927 29 O6 -0.3658 -3.7846 11.5512 O.co2 1 <0> -0.6789 30 O7 -1.7244 -5.3770 11.8299 O.co2 1 <0> -0.6328 31 N4 -1.9612 -2.2687 10.1013 N.4 1 <0> -0.6135 32 C16 -3.5420 -2.4111 -1.3926 C.2 1 <0> 0.4956 33 O8 -2.8392 -2.0580 -2.3158 O.2 1 <0> -0.5476 34 N5 -4.7949 -2.8483 -1.6283 N.am 1 <0> -0.6899 35 C17 -5.3079 -2.8970 -2.9997 C.3 1 <0> 0.0511 36 C18 -6.7217 -3.4187 -2.9890 C.2 1 <0> 0.4896 37 O9 -7.2517 -3.7217 -1.9337 O.co2 1 <0> -0.6840 38 O10 -7.3355 -3.5377 -4.0357 O.co2 1 <0> -0.6897 39 C19 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0496 40 H4 1.9535 1.6326 -0.8497 H 1 <0> 0.1350 41 C20 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4927 42 O11 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6788 43 O12 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6329 44 N6 2.0906 1.6690 1.2464 N.4 1 <0> -0.6135 45 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1192 46 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0892 47 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.1065 48 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0826 49 H9 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4024 50 H10 -4.0410 -4.1796 0.5472 H 1 <0> 0.1223 51 H11 -2.3398 -4.4062 0.0752 H 1 <0> 0.1314 52 H12 -6.2317 -3.6784 3.9628 H 1 <0> 0.1314 53 H13 -5.4380 -4.6857 2.7284 H 1 <0> 0.1223 54 H14 -5.4477 -6.8749 3.0518 H 1 <0> 0.4080 55 H15 -6.3342 -8.8185 4.8993 H 1 <0> 0.0655 56 H16 -7.7322 -7.8317 4.4091 H 1 <0> 0.0666 57 H17 -5.1897 -3.4705 6.1305 H 1 <0> 0.4024 58 H18 -3.3557 -2.7773 7.9794 H 1 <0> 0.0826 59 H19 -4.5686 -3.8448 8.7260 H 1 <0> 0.1065 60 H20 -2.7831 -5.4616 9.3149 H 1 <0> 0.1192 61 H21 -1.5702 -4.3940 8.5683 H 1 <0> 0.0892 62 H22 -1.0553 -2.3081 9.6588 H 1 <0> 0.4314 63 H23 -2.6180 -1.8164 9.4832 H 1 <0> 0.4122 64 H24 -5.3570 -3.1308 -0.8899 H 1 <0> 0.4080 65 H25 -5.2935 -1.8952 -3.4288 H 1 <0> 0.0655 66 H26 -4.6813 -3.5579 -3.5987 H 1 <0> 0.0666 67 H27 2.1039 0.6630 1.3237 H 1 <0> 0.4122 68 H28 3.0372 2.0182 1.2392 H 1 <0> 0.4298 69 H29 -1.8929 -1.7449 10.9611 H 1 <0> 0.4298 70 H30 1.5937 2.0603 2.0325 H 1 <0> 0.4314 @BOND 1 1 2 1 2 1 39 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 32 1 15 8 9 1 16 8 50 1 17 8 51 1 18 9 10 1 19 10 11 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 21 1 26 14 15 2 27 14 16 am 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 21 22 am 36 21 57 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 58 1 41 24 59 1 42 25 26 1 43 25 60 1 44 25 61 1 45 26 27 1 46 26 28 1 47 26 31 1 48 28 29 2 49 28 30 1 50 31 62 1 51 31 63 1 52 31 69 1 53 32 33 2 54 32 34 am 55 34 35 1 56 34 64 1 57 35 36 1 58 35 65 1 59 35 66 1 60 36 37 2 61 36 38 1 62 39 40 1 63 39 41 1 64 39 44 1 65 41 42 2 66 41 43 1 67 44 67 1 68 44 68 1 69 44 70 1 @MOLECULE ZINC17950622 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3789 0.0096 C.ar 1 <0> -0.1537 2 C2 1.1695 2.0904 0.0021 C.ar 1 <0> -0.0819 3 C3 2.3774 1.4219 -0.0134 C.ar 1 <0> -0.1634 4 C4 2.4005 0.0317 -0.0211 C.ar 1 <0> 0.1900 5 C5 1.2059 -0.6799 -0.0130 C.ar 1 <0> -0.1507 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0885 7 N1 3.6177 -0.6468 -0.0372 N.pl3 1 <0> -0.4909 8 N2 3.6388 -2.0476 -0.0449 N.2 1 <0> -0.1896 9 C7 4.7823 -2.6849 -0.0600 C.2 1 <0> 0.3137 10 N3 4.8026 -4.0345 -0.0674 N.pl3 1 <0> -0.1956 11 N4 3.6954 -4.6964 -0.0596 N.2 1 <0> -0.0491 12 C8 3.7160 -6.0614 -0.0670 C.ar 1 <0> -0.0321 13 C9 4.9354 -6.7458 -0.0775 C.ar 1 <0> -0.0895 14 C10 4.9480 -8.1245 -0.0850 C.ar 1 <0> -0.1142 15 C11 3.7578 -8.8310 -0.0828 C.ar 1 <0> -0.0305 16 C12 2.5468 -8.1608 -0.0725 C.ar 1 <0> -0.1267 17 C13 2.5178 -6.7823 -0.0585 C.ar 1 <0> 0.0092 18 S1 6.2946 -1.7809 -0.0708 S.3 1 <0> -0.7778 19 H1 -0.9599 1.9047 0.0260 H 1 <0> 0.1227 20 H2 1.1507 3.1702 0.0081 H 1 <0> 0.1280 21 H3 3.3031 1.9781 -0.0200 H 1 <0> 0.1277 22 H4 1.2198 -1.7598 -0.0193 H 1 <0> 0.1323 23 H5 -0.9262 -0.5560 0.0079 H 1 <0> 0.1248 24 H6 5.8649 -6.1958 -0.0799 H 1 <0> 0.1365 25 H7 5.8889 -8.6545 -0.0931 H 1 <0> 0.1494 26 H8 3.7741 -9.9109 -0.0894 H 1 <0> 0.1490 27 H9 1.6223 -8.7191 -0.0712 H 1 <0> 0.1538 28 H10 1.5722 -6.2608 -0.0460 H 1 <0> 0.1579 29 H11 5.6498 -4.5068 -0.0787 H 1 <0> 0.4220 30 H12 4.4503 -0.1491 -0.0431 H 1 <0> 0.4171 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 30 1 15 8 9 2 16 9 10 1 17 9 18 1 18 10 11 2 19 10 29 1 20 11 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 24 1 25 14 15 ar 26 14 25 1 27 15 16 ar 28 15 26 1 29 16 17 ar 30 16 27 1 31 17 28 1 @MOLECULE ZINC17950622 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3786 0.0096 C.ar 1 <0> -0.1635 2 C2 1.1695 2.0894 0.0021 C.ar 1 <0> -0.0661 3 C3 2.3774 1.4200 -0.0130 C.ar 1 <0> -0.1709 4 C4 2.3998 0.0311 -0.0206 C.ar 1 <0> 0.2008 5 C5 1.2064 -0.6798 -0.0130 C.ar 1 <0> -0.1955 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0685 7 N1 3.6196 -0.6492 -0.0363 N.pl3 1 <0> -0.5198 8 N2 3.6405 -2.0500 -0.0440 N.pl3 1 <0> -0.4258 9 C7 4.8382 -2.7179 -0.0594 C.cat 1 <0> 0.4381 10 N3 4.8585 -4.0784 -0.0669 N.2 1 <0> -0.2961 11 N4 5.9850 -4.7066 -0.0814 N.2 1 <0> -0.0611 12 C8 6.0053 -6.0680 -0.0888 C.ar 1 <0> 0.0064 13 C9 4.8055 -6.7900 -0.0867 C.ar 1 <0> -0.0613 14 C10 4.8351 -8.1679 -0.0947 C.ar 1 <0> -0.1380 15 C11 6.0465 -8.8383 -0.1050 C.ar 1 <0> -0.0519 16 C12 7.2374 -8.1322 -0.1067 C.ar 1 <0> -0.1358 17 C13 7.2259 -6.7539 -0.1046 C.ar 1 <0> -0.0120 18 S1 6.2632 -1.8666 -0.0690 S.3 1 <0> -0.4901 19 H1 -0.9598 1.9046 0.0260 H 1 <0> 0.1254 20 H2 1.1513 3.1692 0.0077 H 1 <0> 0.1310 21 H3 3.3034 1.9757 -0.0192 H 1 <0> 0.1312 22 H4 1.2204 -1.7597 -0.0193 H 1 <0> 0.1144 23 H5 -0.9261 -0.5561 0.0082 H 1 <0> 0.1269 24 H6 3.8598 -6.2686 -0.0783 H 1 <0> 0.1415 25 H7 3.9107 -8.7264 -0.0927 H 1 <0> 0.1360 26 H8 6.0625 -9.9181 -0.1113 H 1 <0> 0.1372 27 H9 8.1780 -8.6628 -0.1144 H 1 <0> 0.1431 28 H10 8.1557 -6.2045 -0.1109 H 1 <0> 0.1481 29 H11 4.4523 -0.1517 -0.0419 H 1 <0> 0.4467 30 H12 2.8078 -2.5475 -0.0384 H 1 <0> 0.4296 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 29 1 15 8 9 2 16 8 30 1 17 9 10 1 18 9 18 1 19 10 11 2 20 11 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 24 1 25 14 15 ar 26 14 25 1 27 15 16 ar 28 15 26 1 29 16 17 ar 30 16 27 1 31 17 28 1 @MOLECULE ZINC33670606 35 37 0 0 0 SMALL USER_CHARGES [(2S,3S,4R,5S)-3,4-dihydroxy-5-(6-oxo-3,7-dihydropurin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 -2.0610 -3.9310 -0.6268 C.2 1 <0> 0.3661 2 N1 -1.3172 -2.8122 -0.5383 N.2 1 <0> -0.5211 3 C2 -1.7601 -1.7468 0.2130 C.2 1 <0> 0.2228 4 C3 -2.9824 -1.8601 0.8686 C.2 1 <0> -0.1015 5 C4 -3.7151 -3.0606 0.7358 C.2 1 <0> 0.5722 6 O1 -4.7916 -3.1950 1.2967 O.2 1 <0> -0.5168 7 N2 -3.2090 -4.0545 -0.0190 N.am 1 <0> -0.6309 8 N3 -3.1755 -0.6692 1.5335 N.2 1 <0> -0.4382 9 C5 -2.1011 0.1056 1.2768 C.2 1 <0> 0.2439 10 N4 -1.2722 -0.5341 0.4934 N.pl3 1 <0> -0.3858 11 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2917 12 H1 0.1039 -0.3784 -1.0273 H 1 <0> 0.1271 13 C7 1.1520 -0.3885 0.9592 C.3 1 <0> 0.0968 14 H2 1.6557 -1.3355 0.7153 H 1 <0> 0.0933 15 C8 2.0729 0.8522 0.9571 C.3 1 <0> 0.0667 16 H3 3.1248 0.6437 0.7120 H 1 <0> 0.0871 17 C9 1.3704 1.8394 -0.0011 C.3 1 <0> 0.0469 18 H4 1.7468 1.8061 -1.0341 H 1 <0> 0.0968 19 O2 -0.0175 1.4400 0.0100 O.3 1 <0> -0.3416 20 C10 1.5159 3.2737 0.5112 C.3 1 <0> 0.1377 21 O3 0.8971 4.1738 -0.4102 O.3 1 <0> -0.7571 22 P1 0.8603 5.7680 -0.1882 P.3 1 <0> 2.2293 23 O4 2.2390 6.2715 0.0019 O.2 1 <0> -1.1011 24 O5 0.2040 6.4744 -1.4776 O.3 1 <0> -0.9329 25 O6 -0.0199 6.1080 1.1163 O.3 1 <0> -1.1203 26 O7 2.1658 1.4091 2.2699 O.3 1 <0> -0.5836 27 O8 0.6481 -0.6358 2.2734 O.3 1 <0> -0.5700 28 H5 -1.6949 -4.7546 -1.2218 H 1 <0> 0.2114 29 H6 -1.9495 1.1042 1.6591 H 1 <0> 0.2232 30 H7 1.0296 3.3632 1.4938 H 1 <0> 0.0750 31 H8 2.5831 3.5226 0.6063 H 1 <0> 0.0702 32 H9 2.7846 2.3013 2.4464 H 1 <0> 0.4217 33 H10 1.3370 -0.9224 3.0817 H 1 <0> 0.4193 34 H11 -3.7860 -4.9859 -0.1172 H 1 <0> 0.4525 35 H12 0.0940 7.5684 -1.5090 H 1 <0> 0.4492 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 am 11 7 34 1 12 8 9 2 13 9 10 1 14 9 29 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 27 1 22 15 16 1 23 15 17 1 24 15 26 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 24 35 1 36 26 32 1 37 27 33 1 @MOLECULE ZINC33670607 35 37 0 0 0 SMALL USER_CHARGES [(2S,3S,4S,5S)-3,4-dihydroxy-5-(6-oxo-3,7-dihydropurin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate @ATOM 1 C1 -3.6825 -0.4254 -2.0708 C.2 1 <0> 0.3665 2 N1 -2.5949 -0.1071 -1.3437 N.2 1 <0> -0.5067 3 C2 -1.8685 1.0225 -1.6469 C.2 1 <0> 0.2346 4 C3 -2.2868 1.8138 -2.7126 C.2 1 <0> -0.1074 5 C4 -3.4362 1.4253 -3.4363 C.2 1 <0> 0.5730 6 O1 -3.8318 2.0954 -4.3775 O.2 1 <0> -0.5160 7 N2 -4.0888 0.3047 -3.0730 N.am 1 <0> -0.6312 8 N3 -1.3937 2.8597 -2.7903 N.2 1 <0> -0.4294 9 C5 -0.4923 2.6842 -1.8018 C.2 1 <0> 0.2174 10 N4 -0.7753 1.5961 -1.1341 N.pl3 1 <0> -0.4024 11 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.3008 12 H1 -0.0094 -0.0069 -0.1182 H 1 <0> 0.1278 13 C7 -0.5991 1.6164 1.3411 C.3 1 <0> 0.0986 14 H2 -1.1009 2.5940 1.2909 H 1 <0> 0.0952 15 C8 0.6221 1.5320 2.2889 C.3 1 <0> 0.0690 16 H3 0.5889 0.7034 3.0116 H 1 <0> 0.0944 17 C9 1.8356 1.5020 1.3396 C.3 1 <0> 0.0491 18 H4 2.3989 0.5593 1.4027 H 1 <0> 0.0972 19 O2 1.3315 1.6126 -0.0020 O.3 1 <0> -0.3430 20 C10 2.7673 2.6768 1.6438 C.3 1 <0> 0.1417 21 O3 3.9365 2.5813 0.8279 O.3 1 <0> -0.7583 22 P1 5.1354 3.6543 0.8845 P.3 1 <0> 2.2292 23 O4 5.6245 3.7746 2.2762 O.2 1 <0> -1.1011 24 O5 6.3387 3.1654 -0.0668 O.3 1 <0> -0.9329 25 O6 4.5990 5.0856 0.3786 O.3 1 <0> -1.1206 26 O7 0.6781 2.6814 3.1361 O.3 1 <0> -0.5941 27 O8 -1.6605 0.7775 1.8010 O.3 1 <0> -0.5798 28 H5 -4.2379 -1.3158 -1.8156 H 1 <0> 0.2122 29 H6 0.3387 3.3421 -1.5945 H 1 <0> 0.2290 30 H7 2.2472 3.6222 1.4299 H 1 <0> 0.0728 31 H8 3.0572 2.6497 2.7046 H 1 <0> 0.0695 32 H9 1.4879 2.7820 3.8737 H 1 <0> 0.4242 33 H10 -2.1845 1.0173 2.7380 H 1 <0> 0.4189 34 H11 -4.9827 0.0093 -3.6419 H 1 <0> 0.4528 35 H12 7.2504 3.7741 -0.1572 H 1 <0> 0.4492 @BOND 1 1 7 1 2 1 2 2 3 1 28 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 am 11 7 34 1 12 8 9 2 13 9 10 1 14 9 29 1 15 10 11 1 16 11 12 1 17 11 19 1 18 11 13 1 19 13 14 1 20 13 15 1 21 13 27 1 22 15 16 1 23 15 17 1 24 15 26 1 25 17 18 1 26 17 19 1 27 17 20 1 28 20 21 1 29 20 30 1 30 20 31 1 31 21 22 1 32 22 23 2 33 22 24 1 34 22 25 1 35 24 35 1 36 26 32 1 37 27 33 1 @MOLECULE ZINC04353080 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0468 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0801 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1167 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0430 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.0947 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.1736 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1186 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> -0.4508 9 C6 -3.3941 -3.1800 0.9179 C.2 1 <0> 0.2842 10 O1 -4.6630 -3.6489 0.8160 O.3 1 <0> -0.6988 11 N1 -3.5379 -2.4249 -1.3046 N.4 1 <0> -0.5017 12 O2 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5487 13 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5428 14 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5410 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5655 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0521 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0556 18 H6 -2.8468 -3.2992 1.8413 H 1 <0> 0.0873 19 H7 -3.3746 -3.2244 -1.8980 H 1 <0> 0.3944 20 H8 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3586 21 H9 -1.9133 -0.1959 1.8244 H 1 <0> 0.3782 22 H10 0.1188 -0.2046 2.0138 H 1 <0> 0.3690 23 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3815 24 H12 -4.5240 -2.3508 -1.1040 H 1 <0> 0.4203 25 H13 -3.2264 -1.5881 -1.7744 H 1 <0> 0.3946 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 11 1 16 9 10 1 17 9 18 1 18 11 19 1 19 11 24 1 20 11 25 1 21 12 20 1 22 13 21 1 23 14 22 1 24 15 23 1 @MOLECULE ZINC04353080 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0472 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0788 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1115 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0551 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.0965 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.1678 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.0896 8 C5 -2.8295 -2.5793 -0.1093 C.2 1 <0> -0.2052 9 C6 -3.3963 -3.1823 0.9220 C.2 1 <0> 0.1356 10 O1 -4.6692 -3.6527 0.8198 O.3 1 <0> -0.7900 11 N1 -3.5387 -2.4247 -1.3060 N.pl3 1 <0> -0.8908 12 O2 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5651 13 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5404 14 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5454 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5680 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0519 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0536 18 H6 -2.8490 -3.3016 1.8454 H 1 <0> 0.0223 19 H7 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3595 20 H8 -1.9133 -0.1959 1.8244 H 1 <0> 0.3648 21 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3652 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3734 23 H11 -3.1230 -1.9823 -2.0625 H 1 <0> 0.3491 24 H12 -4.4460 -2.7600 -1.3788 H 1 <0> 0.3833 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 11 1 16 9 10 1 17 9 18 1 18 11 23 1 19 11 24 1 20 12 19 1 21 13 20 1 22 14 21 1 23 15 22 1 @MOLECULE ZINC04353080 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0483 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0780 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1164 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0611 5 H2 -1.8464 -0.2449 -1.0777 H 1 <0> 0.1089 6 C4 -1.4199 -2.0584 0.0039 C.3 1 <0> 0.0979 7 H3 -1.0025 -2.3464 0.9688 H 1 <0> 0.1089 8 C5 -2.8510 -2.5872 -0.1110 C.3 1 <0> -0.0046 9 C6 -2.8421 -4.0898 0.0041 C.2 1 <0> 0.3131 10 O1 -3.4556 -4.6310 0.8923 O.2 1 <0> -0.4576 11 N1 -3.6712 -2.0185 0.9669 N.3 1 <0> -0.8051 12 O2 -0.6220 -2.6117 -1.0446 O.3 1 <0> -0.5459 13 O3 -2.2269 0.0204 0.9356 O.3 1 <0> -0.5199 14 O4 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5442 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5667 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0544 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0557 18 H6 -2.2869 -4.6826 -0.7078 H 1 <0> 0.0994 19 H7 -0.9356 -2.3954 -1.9334 H 1 <0> 0.3792 20 H8 -1.9133 -0.1959 1.8244 H 1 <0> 0.3678 21 H9 0.1188 -0.2046 2.0138 H 1 <0> 0.3678 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3812 23 H11 -4.6354 -2.3015 0.8753 H 1 <0> 0.3482 24 H12 -3.2684 -2.2992 -1.0758 H 1 <0> 0.1150 25 H13 -3.3046 -2.2715 1.8722 H 1 <0> 0.3426 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 11 1 16 8 24 1 17 9 10 2 18 9 18 1 19 11 23 1 20 11 25 1 21 12 19 1 22 13 20 1 23 14 21 1 24 15 22 1 @MOLECULE ZINC04353081 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0469 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0796 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1166 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0389 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1254 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.1735 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1210 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> -0.4511 9 C6 -3.2536 -3.3347 1.0048 C.2 1 <0> 0.2775 10 O1 -4.5297 -3.7952 1.0150 O.3 1 <0> -0.6984 11 N1 -3.7106 -2.2326 -1.0217 N.4 1 <0> -0.5042 12 O2 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5341 13 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5571 14 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5248 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5652 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0524 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0547 18 H6 -2.5790 -3.5954 1.8069 H 1 <0> 0.0881 19 H7 -3.6458 -2.9240 -1.7537 H 1 <0> 0.3885 20 H8 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3492 21 H9 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3668 22 H10 0.0804 -0.1829 -2.0137 H 1 <0> 0.3595 23 H11 1.3852 2.9853 0.0049 H 1 <0> 0.3817 24 H12 -4.6559 -2.2028 -0.6699 H 1 <0> 0.4170 25 H13 -3.4605 -1.3274 -1.3909 H 1 <0> 0.3978 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 11 1 16 9 10 1 17 9 18 1 18 11 19 1 19 11 24 1 20 11 25 1 21 12 20 1 22 13 21 1 23 14 22 1 24 15 23 1 @MOLECULE ZINC04353081 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0472 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0787 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1063 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0518 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1063 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.1644 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.0889 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> -0.2026 9 C6 -3.2552 -3.3377 1.0086 C.2 1 <0> 0.1243 10 O1 -4.5353 -3.7996 1.0190 O.3 1 <0> -0.7909 11 N1 -3.7117 -2.2321 -1.0229 N.pl3 1 <0> -0.8834 12 O2 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5495 13 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5401 14 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5292 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5682 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0521 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0519 18 H6 -2.5806 -3.5984 1.8108 H 1 <0> 0.0223 19 H7 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3506 20 H8 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3558 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3589 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3731 23 H11 -3.4052 -1.6689 -1.7507 H 1 <0> 0.3514 24 H12 -4.6241 -2.5614 -1.0156 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 11 1 16 9 10 1 17 9 18 1 18 11 23 1 19 11 24 1 20 12 19 1 21 13 20 1 22 14 21 1 23 15 22 1 @MOLECULE ZINC12495290 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0696 2 N1 -0.7213 1.5711 -1.1789 N.pl3 1 <0> -0.4883 3 C2 -2.0834 1.7837 -1.1352 C.2 1 <0> 0.1824 4 N2 -3.0222 1.6527 -0.2104 N.2 1 <0> -0.5614 5 C3 -4.1896 2.0091 -0.7346 C.2 1 <0> 0.1092 6 N3 -4.0310 2.3720 -1.9893 N.2 1 <0> -0.4892 7 C4 -2.7284 2.2519 -2.2992 C.2 1 <0> -0.1457 8 C5 -1.9548 2.4806 -3.4504 C.2 1 <0> 0.5349 9 N4 -0.6461 2.2519 -3.4135 N.2 1 <0> -0.6286 10 C6 -0.0434 1.8186 -2.3216 C.2 1 <0> 0.6529 11 N5 1.3079 1.6084 -2.3494 N.pl3 1 <0> -0.8326 12 O1 -2.5366 2.9285 -4.5842 O.3 1 <0> -0.6263 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0647 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0683 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0893 16 H4 -5.1323 2.0017 -0.2075 H 1 <0> 0.1740 17 H5 1.7651 1.2865 -1.5568 H 1 <0> 0.4043 18 H6 1.8090 1.7812 -3.1618 H 1 <0> 0.4227 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 1 6 2 10 1 7 3 4 2 8 3 7 1 9 4 5 1 10 5 6 2 11 5 16 1 12 6 7 1 13 7 8 2 14 8 12 1 15 8 9 1 16 9 10 2 17 10 11 1 18 11 17 1 19 11 18 1 @MOLECULE ZINC04353081 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0478 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0788 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1119 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0583 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1283 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0977 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1096 8 C5 -2.8590 -2.5777 0.0168 C.3 1 <0> -0.0046 9 C6 -2.8524 -4.0790 -0.1145 C.2 1 <0> 0.3141 10 O1 -3.3366 -4.7633 0.7547 O.2 1 <0> -0.4581 11 N1 -3.5059 -2.1996 1.2803 N.3 1 <0> -0.8220 12 O2 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5318 13 O3 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5441 14 O4 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5287 15 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5664 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0545 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0548 18 H6 -2.4147 -4.5429 -0.9861 H 1 <0> 0.1007 19 H7 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3696 20 H8 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3655 21 H9 0.0804 -0.1829 -2.0137 H 1 <0> 0.3625 22 H10 1.3852 2.9853 0.0049 H 1 <0> 0.3812 23 H11 -4.4766 -2.4748 1.2861 H 1 <0> 0.3529 24 H12 -3.4091 -2.1424 -0.8175 H 1 <0> 0.1217 25 H13 -3.0143 -2.5912 2.0696 H 1 <0> 0.3456 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 11 1 16 8 24 1 17 9 10 2 18 9 18 1 19 11 23 1 20 11 25 1 21 12 19 1 22 13 20 1 23 14 21 1 24 15 22 1 @MOLECULE ZINC12495268 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3184 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2092 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5270 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6521 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5073 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6127 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5001 8 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8211 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2934 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1159 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> 0.0382 12 H2 4.0926 0.8265 1.6864 H 1 <0> 0.0908 13 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0508 14 H3 6.2864 0.7214 0.9741 H 1 <0> 0.0929 15 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0903 16 H4 5.9566 3.0441 -0.9339 H 1 <0> 0.0974 17 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3250 18 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.1434 19 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.7654 20 P1 7.7422 0.7785 -3.9617 P.3 1 <0> 2.2975 21 O4 9.2162 0.8926 -3.5130 O.2 1 <0> -1.1080 22 O5 7.3581 -0.7121 -4.0942 O.3 1 <0> -1.1040 23 O6 7.5562 1.5091 -5.3843 O.3 1 <0> -1.0892 24 P2 8.3934 1.5091 -6.7595 P.3 1 <0> 2.2774 25 O7 8.7888 0.0601 -7.1217 O.2 1 <0> -1.1133 26 O8 7.4891 2.1292 -7.9383 O.3 1 <0> -0.9093 27 O9 9.6692 2.3629 -6.5857 O.3 1 <0> -1.1137 28 O10 6.6574 2.7129 1.4379 O.3 1 <0> -0.5362 29 O11 4.2346 2.8294 2.2223 O.3 1 <0> -0.5471 30 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1532 31 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1741 32 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4112 33 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4109 34 H9 7.8006 1.3032 -1.0742 H 1 <0> 0.0760 35 H10 6.5461 0.0768 -1.3746 H 1 <0> 0.0652 36 H11 6.6942 2.6209 2.3999 H 1 <0> 0.3727 37 H12 4.7143 2.6866 3.0497 H 1 <0> 0.3804 38 H13 7.9308 2.1604 -8.7980 H 1 <0> 0.4046 @BOND 1 1 7 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 31 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 29 1 20 13 14 1 21 13 15 1 22 13 28 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 1 30 20 21 2 31 20 22 1 32 20 23 1 33 23 24 1 34 24 25 2 35 24 26 1 36 24 27 1 37 26 38 1 38 28 36 1 39 29 37 1 @MOLECULE ZINC01845978 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.1150 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5196 3 C2 -1.1070 -0.8516 0.0024 C.2 1 <0> -0.2086 4 C3 -0.5976 -2.1621 -0.0075 C.2 1 <0> 0.3777 5 N2 0.7262 -2.0717 -0.0133 N.2 1 <0> -0.6096 6 C4 1.0960 -0.7939 -0.0131 C.2 1 <0> 0.6225 7 O1 2.2501 -0.3961 -0.0228 O.2 1 <0> -0.6068 8 N3 -1.4807 -3.2215 -0.0094 N.am 1 <0> -0.6074 9 C5 -2.8078 -2.9935 -0.0018 C.2 1 <0> 0.7125 10 O2 -3.5734 -3.9384 -0.0032 O.2 1 <0> -0.5706 11 N4 -3.3053 -1.7444 0.0077 N.am 1 <0> -0.6365 12 C6 -2.4725 -0.6568 0.0096 C.2 1 <0> 0.5204 13 O3 -2.9826 0.5919 0.0194 O.3 1 <0> -0.6356 14 H1 1.0048 1.8381 0.0023 H 1 <0> 0.0749 15 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0566 16 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0565 17 H4 -4.2662 -1.6117 0.0130 H 1 <0> 0.4288 18 H5 -1.1454 -4.1317 -0.0166 H 1 <0> 0.4297 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 am 6 2 3 1 7 3 12 2 8 3 4 1 9 4 8 1 10 4 5 2 11 5 6 1 12 6 7 2 13 8 9 am 14 8 18 1 15 9 10 2 16 9 11 am 17 11 17 1 18 11 12 1 19 12 13 1 @MOLECULE ZINC00901694 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1225 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0037 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6378 4 C3 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0177 5 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.0822 6 C4 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4609 7 O1 1.3672 4.2462 0.8898 O.co2 1 <0> -0.6859 8 O2 1.4108 4.0849 -1.2153 O.co2 1 <0> -0.6869 9 N2 2.0906 1.6690 1.2464 N.3 1 <0> -0.8386 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0849 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0814 12 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1277 13 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1404 14 H6 -1.8484 -0.1871 0.8426 H 1 <0> 0.4320 15 H7 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4312 16 H8 3.0593 1.9512 1.2362 H 1 <0> 0.3447 17 H9 -1.3624 -1.5214 0.0069 H 1 <0> 0.4304 18 H10 1.6117 2.0489 2.0490 H 1 <0> 0.3419 @BOND 1 1 2 1 2 1 4 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 14 1 9 3 15 1 10 3 17 1 11 4 5 1 12 4 6 1 13 4 9 1 14 6 7 2 15 6 8 1 16 9 16 1 17 9 18 1 @MOLECULE ZINC08216889 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1508 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1565 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1495 4 C4 2.1358 0.1178 1.2961 C.3 1 <0> 0.1372 5 O1 2.8270 -0.3555 2.4538 O.3 1 <0> -0.7789 6 P1 4.3249 0.1006 2.8284 P.3 1 <0> 2.2990 7 O2 5.2632 -0.1819 1.6340 O.2 1 <0> -1.1123 8 O3 4.3382 1.6123 3.1475 O.3 1 <0> -1.1118 9 O4 4.8310 -0.7239 4.1153 O.3 1 <0> -1.0903 10 P2 6.2720 -0.9711 4.7894 P.3 1 <0> 2.2786 11 O5 7.0418 0.3663 4.8643 O.2 1 <0> -1.1154 12 O6 6.0756 -1.5613 6.2744 O.3 1 <0> -0.9090 13 O7 7.0735 -1.9796 3.9363 O.3 1 <0> -1.1155 14 C5 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.2085 15 C6 -2.1622 -0.0344 -1.2080 C.2 1 <0> 0.4967 16 O8 -1.5869 0.6788 -2.0123 O.co2 1 <0> -0.6709 17 O9 -3.3271 -0.3438 -1.3915 O.co2 1 <0> -0.7255 18 O10 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5376 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0532 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0992 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0475 22 H4 0.1838 -0.2350 2.1361 H 1 <0> 0.0667 23 H5 0.8346 -1.5958 1.1912 H 1 <0> 0.0609 24 H6 2.6941 -0.1581 0.4015 H 1 <0> 0.0564 25 H7 2.0433 1.2027 1.3464 H 1 <0> 0.0505 26 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0544 27 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0611 28 H10 0.7216 -1.4279 -1.2455 H 1 <0> 0.3556 29 H11 6.9044 -1.7348 6.7415 H 1 <0> 0.4025 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 14 1 7 2 18 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 6 7 2 16 6 8 1 17 6 9 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 12 29 1 23 14 15 1 24 14 26 1 25 14 27 1 26 15 16 2 27 15 17 1 28 18 28 1 @MOLECULE ZINC00901039 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3451 0.0094 C.2 1 <0> 0.0152 2 C2 1.2647 1.7644 -0.0005 C.2 1 <0> 0.0151 3 N1 2.0476 0.6655 -0.0139 N.pl3 1 <0> -0.4901 4 C3 1.2644 -0.4011 -0.0122 C.cat 1 <0> 0.2972 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4902 6 H1 -0.7760 -0.5832 0.0066 H 1 <0> 0.4678 7 H2 -0.8948 1.9730 0.0252 H 1 <0> 0.2262 8 H3 1.6021 2.7904 0.0014 H 1 <0> 0.2262 9 H4 1.6002 -1.4275 -0.0216 H 1 <0> 0.2647 10 H5 3.0175 0.6586 -0.0237 H 1 <0> 0.4678 @BOND 1 1 5 1 2 1 2 2 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 10 1 8 4 5 1 9 4 9 1 10 5 6 1 @MOLECULE ZINC18068118 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3946 0.0097 C.ar 1 <0> -0.0908 2 C2 1.1676 2.0995 0.0022 C.ar 1 <0> -0.1318 3 C3 2.3804 1.4252 -0.0135 C.ar 1 <0> 0.0974 4 C4 2.4077 0.0310 -0.0217 C.ar 1 <0> 0.0798 5 C5 1.2258 -0.6832 -0.0138 C.ar 1 <0> -0.1027 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0736 7 C7 -1.2600 -0.7587 0.0105 C.2 1 <0> -0.0259 8 C8 -2.4391 -0.1018 0.0257 C.2 1 <0> -0.1497 9 C9 -3.6938 -0.8521 0.0342 C.2 1 <0> 0.2155 10 C10 -4.8936 -0.1741 0.0440 C.2 1 <0> -0.2546 11 C11 -6.0971 -0.8982 0.0516 C.2 1 <0> 0.2608 12 C12 -6.0441 -2.2845 0.0490 C.2 1 <0> -0.3983 13 C13 -4.8000 -2.9208 0.0389 C.2 1 <0> 0.5133 14 O1 -4.7429 -4.1397 0.0362 O.2 1 <0> -0.4828 15 O2 -3.6651 -2.1991 0.0267 O.3 1 <0> -0.2712 16 O3 -7.2888 -0.2541 0.0617 O.3 1 <0> -0.4547 17 O4 3.5986 -0.6255 -0.0379 O.3 1 <0> -0.4855 18 O5 3.5448 2.1255 -0.0213 O.3 1 <0> -0.4866 19 H1 -0.9592 1.9220 0.0260 H 1 <0> 0.1375 20 H2 1.1518 3.1793 0.0081 H 1 <0> 0.1399 21 H3 1.2457 -1.7630 -0.0205 H 1 <0> 0.1414 22 H4 -1.2436 -1.8386 0.0045 H 1 <0> 0.1395 23 H5 -2.4555 0.9780 0.0317 H 1 <0> 0.1592 24 H6 -4.9084 0.9058 0.0462 H 1 <0> 0.1654 25 H7 -6.9544 -2.8655 0.0551 H 1 <0> 0.1612 26 H8 3.9523 -0.8204 0.8407 H 1 <0> 0.3906 27 H9 3.8906 2.3235 0.8598 H 1 <0> 0.3920 28 H10 -8.0548 -0.8443 0.0663 H 1 <0> 0.4148 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 15 1 18 9 10 2 19 10 11 1 20 10 24 1 21 11 12 2 22 11 16 1 23 12 13 1 24 12 25 1 25 13 14 2 26 13 15 1 27 16 28 1 28 17 26 1 29 18 27 1 @MOLECULE ZINC00901289 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1136 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1590 3 C3 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4848 4 O1 1.7215 -1.1839 1.0989 O.2 1 <0> -0.4983 5 O2 0.2797 -0.1918 2.4481 O.3 1 <0> -0.5202 6 C4 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.5094 7 O3 1.1523 0.3128 -2.0404 O.co2 1 <0> -0.6848 8 O4 0.8332 -1.6861 -1.4384 O.co2 1 <0> -0.6773 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0557 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0666 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0456 12 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0993 13 H5 0.8123 -0.5568 3.1680 H 1 <0> 0.3918 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 6 1 7 2 12 1 8 3 4 2 9 3 5 1 10 5 13 1 11 6 7 2 12 6 8 1 @MOLECULE ZINC38232975 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0605 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0636 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0045 5 N1 0.8668 -1.9730 1.1737 N.4 1 <0> -0.6397 6 N2 0.6897 -0.4778 -1.2066 N.3 1 <0> -0.8504 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0774 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0771 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0756 10 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1424 11 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.1403 12 H7 -0.0524 -2.3877 1.1377 H 1 <0> 0.4333 13 H8 1.3836 -2.2284 0.3456 H 1 <0> 0.4345 14 H9 0.7735 -1.4833 -1.2043 H 1 <0> 0.3288 15 H10 1.3548 -2.3073 1.9911 H 1 <0> 0.4412 16 H11 0.2198 -0.1560 -2.0395 H 1 <0> 0.3739 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 5 15 1 14 6 14 1 15 6 16 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1102 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0798 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1161 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0459 5 H2 -1.8255 -0.2566 1.1142 H 1 <0> 0.1253 6 C4 -1.4199 -2.0584 0.0052 C.3 1 <0> 0.0422 7 H3 -0.8698 -2.4937 0.8395 H 1 <0> 0.1379 8 C5 -2.8374 -2.5699 0.0166 C.2 1 <0> 0.3325 9 O1 -3.3539 -2.9406 -1.0101 O.2 1 <0> -0.4204 10 C6 -3.6104 -2.6188 1.3093 C.3 1 <0> 0.0240 11 O2 -4.9191 -3.1371 1.0625 O.3 1 <0> -0.5546 12 O3 -0.7907 -2.4263 -1.2239 O.3 1 <0> -0.5151 13 O4 -2.2443 0.0302 -0.8885 O.3 1 <0> -0.5460 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5287 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7525 16 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2119 17 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.1098 18 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8969 19 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1068 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0612 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0618 22 H6 -3.0919 -3.2641 2.0185 H 1 <0> 0.0825 23 H7 -3.6898 -1.6137 1.7235 H 1 <0> 0.0865 24 H8 -5.4738 -3.1969 1.8522 H 1 <0> 0.3847 25 H9 -1.2278 -2.0729 -2.0108 H 1 <0> 0.3748 26 H10 -1.9478 -0.1765 -1.7854 H 1 <0> 0.3751 27 H11 0.0804 -0.1829 -2.0137 H 1 <0> 0.3636 28 H12 3.5588 4.7031 0.1323 H 1 <0> 0.4147 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 28 1 @MOLECULE ZINC18205257 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1082 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0818 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1152 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0495 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1190 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0418 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1432 8 C5 -2.8029 -2.5827 -0.3575 C.2 1 <0> 0.3331 9 O1 -3.1033 -3.0374 -1.4352 O.2 1 <0> -0.4203 10 C6 -3.8225 -2.5354 0.7511 C.3 1 <0> 0.0249 11 O2 -5.0582 -3.0816 0.2855 O.3 1 <0> -0.5544 12 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5299 13 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5438 14 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5417 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.7520 16 P1 1.6773 3.5907 0.0053 P.3 1 <0> 2.2117 17 O7 0.9875 4.2709 1.2089 O.2 1 <0> -1.1095 18 O8 3.2718 3.7797 0.1234 O.3 1 <0> -0.8967 19 O9 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1067 20 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0690 21 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0567 22 H6 -3.4643 -3.1185 1.5995 H 1 <0> 0.0832 23 H7 -3.9759 -1.5013 1.0598 H 1 <0> 0.0864 24 H8 -5.7622 -3.0831 0.9484 H 1 <0> 0.3850 25 H9 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3793 26 H10 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3806 27 H11 0.1188 -0.2046 2.0138 H 1 <0> 0.3717 28 H12 3.5588 4.7031 0.1323 H 1 <0> 0.4147 @BOND 1 1 2 1 2 1 15 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 2 15 8 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 12 25 1 21 13 26 1 22 14 27 1 23 15 16 1 24 16 17 2 25 16 18 1 26 16 19 1 27 18 28 1 @MOLECULE ZINC38232975 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1859 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0295 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1498 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0324 5 N1 -1.4141 -1.9982 0.1255 N.3 1 <0> -0.8541 6 N2 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6389 7 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0872 8 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1096 9 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0822 10 H5 -1.9701 -0.1109 0.8621 H 1 <0> 0.0579 11 H6 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1217 12 H7 -0.8995 -2.2913 0.9425 H 1 <0> 0.3286 13 H8 0.2403 -0.1653 2.0223 H 1 <0> 0.4310 14 H9 0.7262 -1.4996 1.1866 H 1 <0> 0.4349 15 H10 -2.3510 -2.3725 0.1348 H 1 <0> 0.3751 16 H11 1.6592 -0.1415 1.1850 H 1 <0> 0.4391 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 15 1 13 6 13 1 14 6 14 1 15 6 16 1 @MOLECULE ZINC04228234 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3476 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5990 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5006 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1019 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2966 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5435 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4563 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2849 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4809 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2612 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1173 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0631 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0708 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.1503 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0788 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0684 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0983 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3589 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1419 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7601 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.2069 22 O3 3.8133 -8.3520 1.0326 O.2 1 <0> -1.1119 23 O4 2.6094 -8.5091 3.3050 O.3 1 <0> -0.8974 24 O5 1.6804 -9.6878 1.2109 O.3 1 <0> -1.1009 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.7167 26 P2 -1.5587 -6.4302 -3.0188 P.3 1 <0> 2.1176 27 O7 -1.0106 -5.7803 -4.3347 O.2 1 <0> -1.1856 28 O8 -0.8852 -7.8288 -2.8073 O.3 1 <0> -1.1740 29 O9 -3.1109 -6.6099 -3.1324 O.3 1 <0> -1.1662 30 O10 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5016 31 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8263 32 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2011 33 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2288 34 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.1039 35 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0607 36 H9 -1.1245 -1.9640 -1.7253 H 1 <0> 0.3560 37 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4034 38 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4163 39 H12 3.1153 -9.2769 3.6046 H 1 <0> 0.4065 @BOND 1 1 6 ar 2 1 2 ar 3 1 32 1 4 2 3 ar 5 3 4 ar 6 3 31 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 33 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 30 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 34 1 29 19 35 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 23 39 1 35 25 26 1 36 26 27 2 37 26 28 1 38 26 29 1 39 30 36 1 40 31 37 1 41 31 38 1 @MOLECULE ZINC12495053 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0890 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0697 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1013 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0810 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1958 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1067 7 H3 0.6710 4.7285 1.2704 H 1 <0> 0.0733 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.0458 9 H4 0.8747 3.5063 -0.8775 H 1 <0> 0.0802 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0476 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5682 12 O2 2.7426 3.6399 -0.0046 O.3 1 <0> -0.5600 13 O3 1.3769 3.1653 2.4221 O.3 1 <0> -0.5207 14 O4 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7305 15 P1 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2006 16 O5 -3.8257 3.7748 1.5562 O.2 1 <0> -1.1046 17 O6 -3.2969 4.7015 3.9012 O.3 1 <0> -0.8943 18 O7 -2.4077 5.8502 1.7735 O.3 1 <0> -1.1046 19 O8 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5136 20 O9 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5488 21 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0944 22 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0888 23 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3770 24 H8 3.2571 3.3657 -0.7761 H 1 <0> 0.3739 25 H9 2.2951 3.4628 2.4810 H 1 <0> 0.3634 26 H10 0.0142 0.1421 2.4850 H 1 <0> 0.3598 27 H11 -0.3044 1.2838 -1.9862 H 1 <0> 0.3833 28 H12 -4.0967 5.2429 3.9496 H 1 <0> 0.4136 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 14 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 22 1 19 11 23 1 20 12 24 1 21 13 25 1 22 14 15 1 23 15 16 2 24 15 17 1 25 15 18 1 26 17 28 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC00039465 15 15 0 0 0 SMALL USER_CHARGES 5-methylhexahydropyrimidine-2,4,6-trione @ATOM 1 C1 1.3638 2.9712 -1.2315 C.3 1 <0> -0.0570 2 C2 1.3193 2.0651 0.0006 C.2 1 <0> -0.5037 3 C3 -0.0162 1.3457 0.0094 C.2 1 <0> 0.5239 4 O1 -1.0612 1.9602 0.0178 O.2 1 <0> -0.5653 5 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6914 6 C4 1.1465 -0.6969 -0.0126 C.2 1 <0> 0.7177 7 O2 1.0707 -1.9094 -0.0180 O.2 1 <0> -0.6065 8 N2 2.3684 -0.1520 -0.0214 N.am 1 <0> -0.6924 9 C5 2.5548 1.1850 -0.0155 C.2 1 <0> 0.5222 10 O3 3.6683 1.6645 -0.0228 O.3 1 <0> -0.5651 11 H1 0.4758 3.6203 -1.2416 H 1 <0> 0.0444 12 H2 1.3763 2.3528 -2.1411 H 1 <0> -0.0108 13 H3 2.2713 3.5919 -1.1976 H 1 <0> 0.0441 14 H4 3.2586 -0.7980 -0.0338 H 1 <0> 0.4202 15 H5 -0.9429 -0.5670 0.0080 H 1 <0> 0.4196 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 9 2 6 2 3 1 7 3 4 2 8 3 5 am 9 5 6 am 10 5 15 1 11 6 7 2 12 6 8 am 13 8 9 1 14 8 14 1 15 9 10 1 @MOLECULE ZINC03782550 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1425 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1739 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4898 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.7014 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7032 6 C4 1.3951 2.0474 -0.0003 C.2 1 <0> 0.3471 7 O3 2.3235 1.2752 -0.0133 O.2 1 <0> -0.4484 8 C5 1.6504 3.5326 0.0053 C.3 1 <0> 0.0083 9 N1 3.0982 3.7807 -0.0072 N.3 1 <0> -0.8417 10 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0964 11 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0949 12 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0619 13 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0606 14 H5 1.1970 3.9825 -0.8780 H 1 <0> 0.1045 15 H6 1.2140 3.9729 0.9018 H 1 <0> 0.0598 16 H7 3.2956 4.7702 -0.0038 H 1 <0> 0.3416 17 H8 3.5509 3.3190 0.7674 H 1 <0> 0.3463 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 2 9 3 5 1 10 6 7 2 11 6 8 1 12 8 9 1 13 8 14 1 14 8 15 1 15 9 16 1 16 9 17 1 @MOLECULE ZINC34633488 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2669 -2.6472 1.1065 C.3 1 <0> -0.0507 2 N1 0.9991 -1.9092 1.2095 N.4 1 <0> -0.2648 3 C2 1.8729 -2.3686 0.2269 C.2 1 <0> -0.3315 4 C3 2.7530 -1.5543 -0.4149 C.2 1 <0> 0.5384 5 N2 3.5949 -2.0800 -1.3601 N.pl3 1 <0> -0.6423 6 H1 4.2302 -1.5055 -1.8153 H 1 <0> 0.4307 7 C4 3.5420 -3.4065 -1.6614 C.2 1 <0> 0.6767 8 N3 2.6903 -4.2052 -1.0552 N.2 1 <0> -0.6058 9 C5 1.8490 -3.7386 -0.1206 C.2 1 <0> 0.5671 10 O1 1.0634 -4.4966 0.4298 O.2 1 <0> -0.5047 11 N4 4.3884 -3.9173 -2.6094 N.pl3 1 <0> -0.8000 12 N5 2.8050 -0.2048 -0.1370 N.pl3 1 <0> -0.7135 13 C6 2.0630 0.2826 1.0381 C.3 1 <0> 0.1060 14 C7 0.7283 -0.4759 1.0722 C.3 1 <0> -0.0102 15 H2 0.1818 -0.2948 0.1466 H 1 <0> 0.1510 16 C8 -0.1036 0.0045 2.2631 C.3 1 <0> 0.1143 17 N6 -0.4359 1.4204 2.0872 N.pl3 1 <0> -0.7485 18 C9 -1.1020 2.1086 3.0951 C.ar 1 <0> 0.2000 19 C10 -1.4475 1.4522 4.2732 C.ar 1 <0> -0.1994 20 C11 -2.1069 2.1305 5.2726 C.ar 1 <0> -0.0214 21 C12 -2.4297 3.4802 5.1039 C.ar 1 <0> -0.1386 22 C13 -2.0814 4.1365 3.9198 C.ar 1 <0> -0.0392 23 C14 -1.4171 3.4541 2.9264 C.ar 1 <0> -0.1841 24 C15 -3.1369 4.2102 6.1731 C.2 1 <0> 0.5486 25 O2 -3.4397 3.6380 7.2024 O.2 1 <0> -0.5550 26 N7 -3.4475 5.5114 6.0090 N.am 1 <0> -0.6741 27 C16 -4.1499 6.2364 7.0708 C.3 1 <0> 0.0721 28 H3 -3.8158 5.8716 8.0421 H 1 <0> 0.0791 29 C17 -3.8454 7.7313 6.9551 C.3 1 <0> -0.0816 30 C18 -2.3572 7.9705 7.2177 C.3 1 <0> -0.1768 31 C19 -2.0574 9.4430 7.1038 C.2 1 <0> 0.4897 32 O3 -2.9511 10.2283 6.8372 O.co2 1 <0> -0.6949 33 O4 -0.9210 9.8490 7.2781 O.co2 1 <0> -0.7201 34 C20 -5.6341 6.0139 6.9340 C.2 1 <0> 0.4955 35 O5 -6.0652 5.3146 6.0331 O.co2 1 <0> -0.6992 36 O6 -6.4037 6.5333 7.7243 O.co2 1 <0> -0.6956 37 H4 -0.5413 -2.7533 0.0570 H 1 <0> 0.1155 38 H5 -0.1491 -3.6347 1.5529 H 1 <0> 0.1570 39 H6 -1.0495 -2.1013 1.6334 H 1 <0> 0.1192 40 H7 5.0194 -3.3349 -3.0606 H 1 <0> 0.4203 41 H8 4.3568 -4.8615 -2.8297 H 1 <0> 0.4423 42 H9 3.3128 0.4031 -0.6968 H 1 <0> 0.4314 43 H10 2.6297 0.0788 1.9466 H 1 <0> 0.1128 44 H11 1.8802 1.3531 0.9448 H 1 <0> 0.1457 45 H12 -1.0219 -0.5794 2.3239 H 1 <0> 0.0911 46 H13 0.4695 -0.1228 3.1815 H 1 <0> 0.0898 47 H14 -0.1911 1.8778 1.2675 H 1 <0> 0.4007 48 H15 -1.1981 0.4094 4.4028 H 1 <0> 0.1184 49 H16 -2.3749 1.6207 6.1861 H 1 <0> 0.1379 50 H17 -2.3298 5.1791 3.7864 H 1 <0> 0.1342 51 H18 -1.1435 3.9619 2.0133 H 1 <0> 0.1243 52 H19 -3.2060 5.9679 5.1879 H 1 <0> 0.3879 53 H20 -4.0976 8.0770 5.9526 H 1 <0> 0.0552 54 H21 -4.4365 8.2803 7.6881 H 1 <0> 0.0809 55 H22 -2.1050 7.6249 8.2202 H 1 <0> 0.0526 56 H23 -1.7661 7.4216 6.4847 H 1 <0> 0.0478 57 H24 1.4066 -2.0812 2.1164 H 1 <0> 0.4177 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 14 1 6 2 3 1 7 2 57 1 8 3 9 1 9 3 4 2 10 4 5 1 11 4 12 1 12 5 6 1 13 5 7 1 14 7 8 2 15 7 11 1 16 8 9 1 17 9 10 2 18 11 40 1 19 11 41 1 20 12 13 1 21 12 42 1 22 13 14 1 23 13 43 1 24 13 44 1 25 14 15 1 26 14 16 1 27 16 17 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 47 1 32 18 23 ar 33 18 19 ar 34 19 20 ar 35 19 48 1 36 20 21 ar 37 20 49 1 38 21 22 ar 39 21 24 1 40 22 23 ar 41 22 50 1 42 23 51 1 43 24 25 2 44 24 26 am 45 26 27 1 46 26 52 1 47 27 28 1 48 27 29 1 49 27 34 1 50 29 30 1 51 29 53 1 52 29 54 1 53 30 31 1 54 30 55 1 55 30 56 1 56 31 32 2 57 31 33 1 58 34 35 2 59 34 36 1 @MOLECULE ZINC01531764 47 47 0 0 0 SMALL USER_CHARGES 2,5-dihydroxy-3-undecyl-1,4-benzoquinone @ATOM 1 C1 -11.5658 -7.7241 7.2520 C.3 1 <0> -0.1544 2 C2 -10.2513 -6.9411 7.2441 C.3 1 <0> -0.1262 3 C3 -9.7625 -6.7795 5.8034 C.3 1 <0> -0.1213 4 C4 -8.4481 -5.9966 5.7955 C.3 1 <0> -0.1213 5 C5 -7.9593 -5.8350 4.3547 C.3 1 <0> -0.1207 6 C6 -6.6448 -5.0520 4.3469 C.3 1 <0> -0.1208 7 C7 -6.1561 -4.8904 2.9061 C.3 1 <0> -0.1206 8 C8 -4.8416 -4.1075 2.8982 C.3 1 <0> -0.1208 9 C9 -4.3528 -3.9459 1.4574 C.3 1 <0> -0.1215 10 C10 -3.0383 -3.1629 1.4496 C.3 1 <0> -0.1210 11 C11 -2.5496 -3.0013 0.0088 C.3 1 <0> -0.0602 12 C12 -1.2548 -2.2302 0.0011 C.2 1 <0> -0.3564 13 C13 -0.0769 -2.8892 -0.0141 C.2 1 <0> 0.3060 14 C14 1.1999 -2.1287 -0.0221 C.2 1 <0> 0.3729 15 O1 2.2602 -2.7218 -0.0357 O.2 1 <0> -0.3775 16 C15 1.1800 -0.6630 -0.0192 C.2 1 <0> -0.2099 17 C16 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1472 18 C17 -1.2747 -0.7645 0.0101 C.2 1 <0> 0.2577 19 O2 -2.3350 -0.1714 0.0242 O.3 1 <0> -0.3704 20 O3 -0.0163 1.3485 0.0095 O.3 1 <0> -0.4363 21 O4 -0.0585 -4.2417 -0.0224 O.2 1 <0> -0.4834 22 H1 -11.9140 -7.8392 8.2784 H 1 <0> 0.0535 23 H2 -12.3143 -7.1832 6.6729 H 1 <0> 0.0532 24 H3 -11.4056 -8.7075 6.8102 H 1 <0> 0.0535 25 H4 -9.5028 -7.4820 7.8232 H 1 <0> 0.0604 26 H5 -10.4115 -5.9577 7.6860 H 1 <0> 0.0601 27 H6 -10.5110 -6.2386 5.2243 H 1 <0> 0.0604 28 H7 -9.6023 -7.7630 5.3616 H 1 <0> 0.0608 29 H8 -7.6996 -6.5375 6.3746 H 1 <0> 0.0607 30 H9 -8.6083 -5.0131 6.2373 H 1 <0> 0.0602 31 H10 -8.7078 -5.2941 3.7757 H 1 <0> 0.0602 32 H11 -7.7991 -6.8184 3.9129 H 1 <0> 0.0609 33 H12 -5.8963 -5.5929 4.9259 H 1 <0> 0.0609 34 H13 -6.8050 -4.0686 4.7887 H 1 <0> 0.0600 35 H14 -6.9046 -4.3495 2.3270 H 1 <0> 0.0604 36 H15 -5.9958 -5.8739 2.4643 H 1 <0> 0.0617 37 H16 -4.0931 -4.6484 3.4773 H 1 <0> 0.0624 38 H17 -5.0018 -3.1240 3.3400 H 1 <0> 0.0600 39 H18 -5.1013 -3.4050 0.8784 H 1 <0> 0.0616 40 H19 -4.1926 -4.9293 1.0156 H 1 <0> 0.0668 41 H20 -2.2898 -3.7038 2.0287 H 1 <0> 0.0725 42 H21 -3.1986 -2.1795 1.8914 H 1 <0> 0.0555 43 H22 -3.2981 -2.4605 -0.5703 H 1 <0> 0.0632 44 H23 -2.3893 -3.9848 -0.4330 H 1 <0> 0.1010 45 H24 2.1078 -0.1103 -0.0299 H 1 <0> 0.1707 46 H25 -0.9635 1.6689 0.0254 H 1 <0> 0.4133 47 H26 -3.0861 -0.8315 0.0277 H 1 <0> 0.4449 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 35 1 22 7 36 1 23 8 9 1 24 8 37 1 25 8 38 1 26 9 10 1 27 9 39 1 28 9 40 1 29 10 11 1 30 10 41 1 31 10 42 1 32 11 43 1 33 11 44 1 34 11 12 1 35 12 13 1 36 12 18 2 37 13 14 1 38 13 21 2 39 14 15 2 40 14 16 1 41 16 17 2 42 16 45 1 43 17 18 1 44 17 20 1 45 18 19 1 46 19 47 1 47 20 46 1 @MOLECULE ZINC00901039 15 14 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1884 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0471 3 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0471 4 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0471 5 H4 -0.5229 1.4373 0.9048 H 1 <0> 0.0471 6 N1 6.8616 9.1197 5.9384 N.pl3 1 <0> -0.5573 7 C2 8.1372 9.5594 5.9286 C.2 1 <0> -0.0290 8 C3 8.9363 8.4741 5.9151 C.2 1 <0> -0.0288 9 N2 8.1377 7.3865 5.9169 N.pl3 1 <0> -0.5572 10 C4 6.8796 7.7965 5.9311 C.cat 1 <0> -0.1670 11 H5 8.4586 10.5905 5.9310 H 1 <0> 0.1657 12 H6 10.0163 8.4748 5.9048 H 1 <0> 0.1657 13 H7 6.0099 7.1561 5.9360 H 1 <0> 0.1746 14 H8 8.4346 6.4631 5.9091 H 1 <0> 0.4167 15 H9 6.0681 9.6774 5.9526 H 1 <0> 0.4167 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 6 10 2 6 6 7 1 7 6 15 1 8 7 8 2 9 7 11 1 10 8 9 1 11 8 12 1 12 9 10 1 13 9 14 1 14 10 13 1 @MOLECULE ZINC00003876 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1298 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0415 3 C3 0.0057 -0.6865 -1.2011 C.ar 1 <0> -0.1156 4 C4 0.0244 -2.0665 -1.2146 C.ar 1 <0> -0.0824 5 C5 0.0401 -2.7722 -0.0132 C.ar 1 <0> -0.0858 6 C6 0.0368 -2.0796 1.1958 C.ar 1 <0> -0.0737 7 C7 0.0229 -0.6995 1.1975 C.ar 1 <0> -0.1157 8 C8 0.0597 -4.2561 -0.0214 C.2 1 <0> 0.1702 9 C9 -0.7101 -5.0684 0.7552 C.2 1 <0> 0.0252 10 N1 -0.3822 -6.3565 0.4370 N.pl3 1 <0> -0.3091 11 C10 -0.8325 -7.5609 0.8964 C.2 1 <0> 0.0725 12 C11 -0.3332 -8.7143 0.4052 C.2 1 <0> -0.0702 13 C12 0.6596 -8.6908 -0.5884 C.2 1 <0> -0.0204 14 C13 1.1176 -7.4983 -1.0553 C.2 1 <0> -0.1164 15 C14 0.5863 -6.3013 -0.5324 C.cat 1 <0> 0.3049 16 N2 0.8350 -5.0279 -0.7995 N.pl3 1 <0> -0.5016 17 C15 -0.8427 -10.0338 0.9253 C.3 1 <0> -0.1221 18 C16 -1.7306 -4.6296 1.7735 C.3 1 <0> -0.0775 19 C17 -1.0655 -4.4753 3.1170 C.2 1 <0> 0.5078 20 O1 0.1204 -4.6997 3.2358 O.2 1 <0> -0.5296 21 N3 -1.7885 -4.0881 4.1864 N.am 1 <0> -0.6101 22 C18 -1.1420 -3.9381 5.4924 C.3 1 <0> 0.0789 23 C19 -3.2211 -3.8170 4.0429 C.3 1 <0> 0.0651 24 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0833 25 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0766 26 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0762 27 H4 -0.0064 -0.1385 -2.1317 H 1 <0> 0.1390 28 H5 0.0266 -2.5984 -2.1545 H 1 <0> 0.1289 29 H6 0.0488 -2.6217 2.1299 H 1 <0> 0.1324 30 H7 0.0244 -0.1616 2.1340 H 1 <0> 0.1378 31 H8 -1.5953 -7.5907 1.6603 H 1 <0> 0.1924 32 H9 1.0577 -9.6154 -0.9795 H 1 <0> 0.1759 33 H10 1.8809 -7.4684 -1.8188 H 1 <0> 0.1817 34 H11 -1.6926 -10.3574 0.3245 H 1 <0> 0.0964 35 H12 -0.0496 -10.7791 0.8641 H 1 <0> 0.0930 36 H13 -1.1542 -9.9192 1.9635 H 1 <0> 0.0856 37 H14 -2.1604 -3.6752 1.4692 H 1 <0> 0.1397 38 H15 -2.5200 -5.3780 1.8427 H 1 <0> 0.1237 39 H16 -0.7740 -2.9178 5.6007 H 1 <0> 0.0640 40 H17 -1.8635 -4.1498 6.2815 H 1 <0> 0.0798 41 H18 -0.3073 -4.6352 5.5668 H 1 <0> 0.0805 42 H19 -3.7840 -4.7329 4.2229 H 1 <0> 0.0675 43 H20 -3.5214 -3.0581 4.7652 H 1 <0> 0.0860 44 H21 -3.4237 -3.4585 3.0337 H 1 <0> 0.0751 45 H22 1.4768 -4.7047 -1.4511 H 1 <0> 0.4614 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 28 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 29 1 15 7 30 1 16 8 16 1 17 8 9 2 18 9 10 1 19 9 18 1 20 10 15 1 21 10 11 1 22 11 12 2 23 11 31 1 24 12 13 1 25 12 17 1 26 13 14 2 27 13 32 1 28 14 15 1 29 14 33 1 30 15 16 2 31 16 45 1 32 17 34 1 33 17 35 1 34 17 36 1 35 18 19 1 36 18 37 1 37 18 38 1 38 19 20 2 39 19 21 am 40 21 22 1 41 21 23 1 42 22 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 @MOLECULE ZINC00002216 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6410 0.2696 1.1605 C.ar 1 <0> -0.2462 2 C2 1.8276 0.9794 1.1670 C.ar 1 <0> -0.0518 3 C3 2.3809 1.4153 -0.0261 C.ar 1 <0> -0.0995 4 C4 1.7398 1.1372 -1.2302 C.ar 1 <0> 0.2785 5 C5 0.5513 0.4258 -1.2306 C.ar 1 <0> -0.2490 6 C6 0.0037 -0.0069 -0.0356 C.ar 1 <0> 0.0341 7 Cl1 -1.4859 -0.8984 -0.0377 Cl 1 <0> -0.1116 8 O1 2.2791 1.5635 -2.4035 O.3 1 <0> -0.6900 9 O2 3.5477 2.1138 -0.0209 O.3 1 <0> -0.2158 10 C7 3.4812 3.4679 -0.1180 C.ar 1 <0> 0.1718 11 C8 2.2494 4.1059 -0.1010 C.ar 1 <0> -0.1653 12 C9 2.1838 5.4822 -0.1993 C.ar 1 <0> -0.0671 13 C10 3.3456 6.2252 -0.3148 C.ar 1 <0> -0.0780 14 C11 4.5754 5.5917 -0.3326 C.ar 1 <0> -0.0689 15 C12 4.6461 4.2150 -0.2287 C.ar 1 <0> -0.0695 16 Cl2 6.1896 3.4206 -0.2439 Cl 1 <0> -0.0570 17 Cl3 3.2597 7.9547 -0.4382 Cl 1 <0> -0.0782 18 H1 0.2132 -0.0734 2.0910 H 1 <0> 0.1135 19 H2 2.3231 1.1943 2.1023 H 1 <0> 0.1130 20 H3 0.0518 0.2091 -2.1633 H 1 <0> 0.1145 21 H4 1.3422 3.5268 -0.0112 H 1 <0> 0.1450 22 H5 1.2249 5.9789 -0.1864 H 1 <0> 0.1353 23 H6 5.4809 6.1734 -0.4232 H 1 <0> 0.1422 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 9 10 1 14 10 15 ar 15 10 11 ar 16 11 12 ar 17 11 21 1 18 12 13 ar 19 12 22 1 20 13 14 ar 21 13 17 1 22 14 15 ar 23 14 23 1 24 15 16 1 @MOLECULE ZINC13543607 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0384 2 C2 -1.3023 1.7362 0.0179 C.2 1 <0> -0.0014 3 N1 -2.0689 0.6022 0.0156 N.pl3 1 <0> -0.5656 4 H1 -3.0381 0.5627 0.0201 H 1 <0> 0.4191 5 C3 -1.2239 -0.4512 0.0057 C.2 1 <0> 0.1684 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4925 7 C4 -1.8015 3.1581 0.0286 C.3 1 <0> -0.0663 8 C5 -1.8594 3.6890 -1.4052 C.3 1 <0> 0.0264 9 C6 -2.9020 2.8999 -2.1996 C.3 1 <0> 0.0930 10 F1 -4.1561 3.0462 -1.5971 F 1 <0> -0.2061 11 C7 -2.2404 5.1469 -1.3860 C.2 1 <0> 0.5057 12 O1 -1.4849 5.9807 -1.8557 O.co2 1 <0> -0.6748 13 O2 -3.3041 5.4927 -0.9007 O.co2 1 <0> -0.6833 14 N3 -0.5425 3.5353 -2.0378 N.3 1 <0> -0.8117 15 H2 0.8490 1.9835 0.0046 H 1 <0> 0.1660 16 H3 -1.5147 -1.4913 0.0014 H 1 <0> 0.2042 17 H4 -2.7984 3.1898 0.4683 H 1 <0> 0.0830 18 H5 -1.1245 3.7765 0.6180 H 1 <0> 0.0847 19 H6 -2.9433 3.2781 -3.2210 H 1 <0> 0.0721 20 H7 -2.6265 1.8454 -2.2135 H 1 <0> 0.0494 21 H8 0.1639 4.0477 -1.5313 H 1 <0> 0.3473 22 H9 -0.2928 2.5613 -2.1211 H 1 <0> 0.3209 @BOND 1 1 6 1 2 1 15 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 5 1 7 3 4 1 8 5 16 1 9 5 6 2 10 7 8 1 11 7 17 1 12 7 18 1 13 8 9 1 14 8 11 1 15 8 14 1 16 9 10 1 17 9 19 1 18 9 20 1 19 11 12 2 20 11 13 1 21 14 21 1 22 14 22 1 @MOLECULE ZINC38600322 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0677 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1491 3 C2 -0.6684 1.6029 1.3176 C.3 1 <0> -0.1126 4 C3 0.1554 2.8535 1.6428 C.3 1 <0> -0.0811 5 H2 -0.1260 3.6752 0.9842 H 1 <0> 0.0723 6 C4 0.1294 3.3057 3.0910 C.3 1 <0> -0.0721 7 H3 0.4688 2.4996 3.7415 H 1 <0> 0.0815 8 C5 -1.2875 3.7366 3.4819 C.3 1 <0> -0.1094 9 C6 -1.2727 4.1928 4.9387 C.3 1 <0> -0.1160 10 C7 -0.3331 5.3897 5.1180 C.3 1 <0> -0.0588 11 H4 -0.7121 6.2409 4.5524 H 1 <0> 0.0668 12 C8 -0.3218 5.7295 6.6188 C.3 1 <0> -0.0247 13 C9 0.7698 6.7308 6.8896 C.2 1 <0> 0.0973 14 N1 0.9293 7.4917 7.9339 N.2 1 <0> -0.3753 15 N2 2.0869 8.2609 7.7445 N.pl3 1 <0> -0.5465 16 C10 2.6164 7.9309 6.5432 C.2 1 <0> 0.4095 17 C11 1.8197 6.9863 5.9935 C.2 1 <0> -0.4156 18 C12 1.9669 6.2921 4.6666 C.3 1 <0> 0.0177 19 C13 1.0756 5.0398 4.6377 C.3 1 <0> -0.0369 20 C14 1.0688 4.5121 3.2117 C.3 1 <0> -0.0651 21 H5 0.6966 5.3093 2.5682 H 1 <0> 0.0580 22 C15 2.4853 4.1710 2.7602 C.3 1 <0> -0.1198 23 C16 2.4966 3.5869 1.3377 C.3 1 <0> -0.1007 24 C17 1.5967 2.3717 1.3242 C.3 1 <0> -0.0478 25 C18 1.4349 1.6373 -0.0028 C.3 1 <0> 0.1368 26 C19 1.6243 2.6064 -1.1716 C.3 1 <0> -0.1729 27 H6 0.9096 3.4248 -1.0844 H 1 <0> 0.0668 28 H7 2.6382 3.0059 -1.1517 H 1 <0> 0.0653 29 H8 1.4599 2.0790 -2.1112 H 1 <0> 0.0517 30 O1 2.3733 0.5633 -0.0919 O.3 1 <0> -0.5530 31 C20 2.0666 1.3948 2.4039 C.3 1 <0> -0.1341 32 C21 1.6810 3.9726 5.5518 C.3 1 <0> -0.1384 33 O2 3.7415 8.4527 5.9911 O.3 1 <0> -0.7459 34 H9 -0.5610 1.4570 -0.8578 H 1 <0> 0.0652 35 H10 -1.7136 1.8625 1.1492 H 1 <0> 0.0634 36 H11 -0.5769 0.8632 2.1130 H 1 <0> 0.0689 37 H12 -1.6088 4.5599 2.8438 H 1 <0> 0.0585 38 H13 -1.9703 2.8945 3.3689 H 1 <0> 0.0566 39 H14 -2.2814 4.4798 5.2359 H 1 <0> 0.0556 40 H15 -0.9328 3.3712 5.5693 H 1 <0> 0.0611 41 H16 -1.2845 6.1541 6.9036 H 1 <0> 0.0612 42 H17 -0.1368 4.8237 7.1962 H 1 <0> 0.0674 43 H18 1.6573 6.9653 3.8672 H 1 <0> 0.0283 44 H19 3.0080 6.0050 4.5194 H 1 <0> 0.0447 45 H20 3.0929 5.0757 2.7789 H 1 <0> 0.0686 46 H21 2.9128 3.4417 3.4483 H 1 <0> 0.0687 47 H22 2.1146 4.3238 0.6312 H 1 <0> 0.0593 48 H23 3.5116 3.2997 1.0628 H 1 <0> 0.0604 49 H24 2.2907 0.0346 -0.8974 H 1 <0> 0.3679 50 H25 1.3970 0.5352 2.4323 H 1 <0> 0.0486 51 H26 3.0784 1.0599 2.1754 H 1 <0> 0.0555 52 H27 2.0591 1.8934 3.3731 H 1 <0> 0.0656 53 H28 1.0583 3.0783 5.5282 H 1 <0> 0.0438 54 H29 2.6849 3.7255 5.2067 H 1 <0> 0.0490 55 H30 1.7309 4.3538 6.5718 H 1 <0> 0.0593 56 H31 2.4453 8.9143 8.3655 H 1 <0> 0.4070 @BOND 1 1 2 1 2 2 25 1 3 2 3 1 4 2 34 1 5 3 4 1 6 3 35 1 7 3 36 1 8 4 5 1 9 4 24 1 10 4 6 1 11 6 7 1 12 6 20 1 13 6 8 1 14 8 9 1 15 8 37 1 16 8 38 1 17 9 10 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 19 1 22 10 12 1 23 12 13 1 24 12 41 1 25 12 42 1 26 13 14 2 27 13 17 1 28 14 15 1 29 15 16 1 30 15 56 1 31 16 17 2 32 16 33 1 33 17 18 1 34 18 19 1 35 18 43 1 36 18 44 1 37 19 20 1 38 19 32 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 45 1 43 22 46 1 44 23 24 1 45 23 47 1 46 23 48 1 47 24 25 1 48 24 31 1 49 25 26 1 50 25 30 1 51 26 27 1 52 26 28 1 53 26 29 1 54 30 49 1 55 31 50 1 56 31 51 1 57 31 52 1 58 32 53 1 59 32 54 1 60 32 55 1 @MOLECULE ZINC04096261 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4334 1.6307 0.1264 C.2 1 <0> 0.0093 2 C2 0.8539 1.9742 -0.0696 C.2 1 <0> 0.0769 3 N1 1.5380 0.8166 -0.3259 N.pl3 1 <0> -0.5037 4 H1 2.4875 0.7375 -0.5082 H 1 <0> 0.4621 5 C3 0.6443 -0.1946 -0.2777 C.cat 1 <0> 0.3131 6 N2 -0.5326 0.2998 -0.0067 N.pl3 1 <0> -0.4660 7 C4 1.4304 3.3656 -0.0172 C.3 1 <0> -0.0687 8 C5 1.7678 3.7236 1.4316 C.3 1 <0> 0.1387 9 H2 2.4277 2.9633 1.8495 H 1 <0> 0.1162 10 C6 2.4568 5.0633 1.4706 C.2 1 <0> 0.5330 11 O1 1.8066 6.0753 1.6248 O.2 1 <0> -0.4982 12 N3 3.7957 5.1367 1.3340 N.am 1 <0> -0.5976 13 C7 4.6928 4.0042 1.0408 C.3 1 <0> 0.0946 14 C8 5.9411 4.6464 0.3858 C.3 1 <0> -0.1348 15 C9 6.0725 5.9652 1.1925 C.3 1 <0> -0.1267 16 C10 4.6026 6.3605 1.4464 C.3 1 <0> 0.1166 17 H3 4.5013 6.7807 2.4471 H 1 <0> 0.1098 18 C11 4.1545 7.3662 0.4174 C.2 1 <0> 0.5124 19 O2 3.2483 7.0946 -0.3415 O.2 1 <0> -0.5251 20 N4 4.7609 8.5674 0.3404 N.am 1 <0> -0.8516 21 N5 0.5341 3.7859 2.2192 N.am 1 <0> -0.7106 22 C12 0.0181 2.6612 2.7533 C.2 1 <0> 0.5063 23 O3 0.5750 1.5975 2.5818 O.2 1 <0> -0.5313 24 C13 -1.2510 2.7252 3.5635 C.3 1 <0> 0.1140 25 H4 -1.9609 3.4090 3.0981 H 1 <0> 0.1201 26 C14 -0.9409 3.1778 5.0076 C.3 1 <0> -0.1213 27 C15 -0.7800 1.8228 5.7350 C.3 1 <0> -0.1588 28 C16 -1.5868 0.8544 4.8982 C.2 1 <0> 0.5293 29 O4 -1.9518 -0.2427 5.2641 O.2 1 <0> -0.5142 30 N6 -1.8417 1.3876 3.6887 N.am 1 <0> -0.7164 31 H5 -1.2431 2.3078 0.3552 H 1 <0> 0.2121 32 H6 0.8667 -1.2394 -0.4370 H 1 <0> 0.2642 33 H7 2.3363 3.4065 -0.6220 H 1 <0> 0.1123 34 H8 0.7011 4.0759 -0.4066 H 1 <0> 0.1270 35 H9 4.9694 3.4910 1.9618 H 1 <0> 0.0825 36 H10 4.2151 3.3112 0.3482 H 1 <0> 0.0729 37 H11 6.8205 4.0167 0.5204 H 1 <0> 0.0978 38 H12 5.7666 4.8504 -0.6707 H 1 <0> 0.0824 39 H13 6.5969 5.7918 2.1322 H 1 <0> 0.0972 40 H14 6.5785 6.7294 0.6025 H 1 <0> 0.0942 41 H15 5.4857 8.7846 0.9473 H 1 <0> 0.4034 42 H16 4.4725 9.2147 -0.3220 H 1 <0> 0.4078 43 H17 0.0887 4.6366 2.3564 H 1 <0> 0.4212 44 H18 -0.0161 3.7534 5.0460 H 1 <0> 0.0970 45 H19 -1.7711 3.7480 5.4244 H 1 <0> 0.1055 46 H20 0.2682 1.5248 5.7589 H 1 <0> 0.1081 47 H21 -1.1839 1.8819 6.7456 H 1 <0> 0.1137 48 H22 -2.3498 0.9461 2.9902 H 1 <0> 0.4087 49 H23 -1.3502 -0.2143 0.0846 H 1 <0> 0.4647 @BOND 1 1 6 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 32 1 10 6 49 1 11 7 8 1 12 7 33 1 13 7 34 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 2 18 10 12 am 19 12 16 1 20 12 13 1 21 13 14 1 22 13 35 1 23 13 36 1 24 14 15 1 25 14 37 1 26 14 38 1 27 15 16 1 28 15 39 1 29 15 40 1 30 16 17 1 31 16 18 1 32 18 19 2 33 18 20 am 34 20 41 1 35 20 42 1 36 21 22 am 37 21 43 1 38 22 23 2 39 22 24 1 40 24 25 1 41 24 30 1 42 24 26 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 29 2 50 28 30 am 51 30 48 1 @MOLECULE ZINC13527007 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0644 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0803 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0712 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0685 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1917 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0659 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0717 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0645 9 H4 3.1853 1.4858 1.2289 H 1 <0> 0.0707 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.1995 11 O1 1.4033 3.0442 0.0050 O.3 1 <0> -0.7401 12 P1 2.0553 3.9365 -1.1659 P.3 1 <0> 2.2127 13 O2 1.4581 3.5156 -2.5272 O.2 1 <0> -1.1005 14 O3 1.7353 5.4913 -0.8971 O.3 1 <0> -0.8949 15 O4 3.5851 3.7215 -1.1860 O.3 1 <0> -1.1145 16 O5 2.1820 -0.3203 1.2288 O.3 1 <0> -0.5573 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.5226 18 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7397 19 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1404 20 O8 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.1871 21 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1860 22 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1838 23 O11 -2.0695 1.0846 1.2770 O.3 1 <0> -0.5227 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5420 25 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0609 26 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0734 27 H7 2.6363 -0.7117 1.9875 H 1 <0> 0.3861 28 H8 3.0559 1.4261 3.7121 H 1 <0> 0.3521 29 H9 -2.5986 1.3670 0.5184 H 1 <0> 0.3483 30 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3621 31 H11 2.0987 6.0888 -1.5650 H 1 <0> 0.4069 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 14 31 1 24 16 27 1 25 17 28 1 26 18 19 1 27 19 20 2 28 19 21 1 29 19 22 1 30 23 29 1 31 24 30 1 @MOLECULE ZINC03869232 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0848 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1027 3 H1 -1.0158 -0.3818 0.0993 H 1 <0> 0.0609 4 C3 0.8348 -0.5015 1.1553 C.2 1 <0> 0.5046 5 O1 0.4739 -0.2952 2.3015 O.co2 1 <0> -0.7195 6 O2 1.8695 -1.1103 0.9422 O.co2 1 <0> -0.6740 7 O3 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.7304 8 P1 -0.2366 -1.4001 -2.2639 P.3 1 <0> 2.2089 9 O4 -1.5708 -0.7199 -2.6434 O.2 1 <0> -1.1237 10 O5 0.6514 -1.6169 -3.5893 O.3 1 <0> -0.8947 11 O6 -0.5247 -2.7688 -1.6075 O.3 1 <0> -1.1134 12 O7 1.3220 2.0204 0.0003 O.3 1 <0> -0.5476 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0374 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0505 15 H4 1.3852 2.9853 0.0049 H 1 <0> 0.3496 16 H5 0.2289 -2.1714 -4.2594 H 1 <0> 0.4039 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 7 8 1 11 8 9 2 12 8 10 1 13 8 11 1 14 10 16 1 15 12 15 1 @MOLECULE ZINC20233084 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3602 0.0095 C.2 1 <0> 0.1825 2 N1 1.2016 1.8177 0.0003 N.2 1 <0> -0.4241 3 C2 2.0708 0.7784 -0.0135 C.2 1 <0> -0.2188 4 C3 1.3125 -0.3975 -0.0126 C.2 1 <0> 0.3600 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4730 6 C4 -1.1674 -0.8864 0.0084 C.3 1 <0> 0.3176 7 H1 -0.9754 -1.7741 -0.5943 H 1 <0> 0.1151 8 C5 -1.5307 -1.2872 1.4554 C.3 1 <0> 0.0373 9 H2 -1.1598 -0.5447 2.1620 H 1 <0> 0.0820 10 C6 -3.0756 -1.3151 1.4606 C.3 1 <0> 0.0457 11 H3 -3.4683 -0.5864 2.1697 H 1 <0> 0.0867 12 C7 -3.4628 -0.9279 0.0161 C.3 1 <0> 0.0867 13 H4 -3.6247 -1.8220 -0.5859 H 1 <0> 0.0981 14 O1 -2.3292 -0.1850 -0.4855 O.3 1 <0> -0.3414 15 C8 -4.7182 -0.0533 0.0175 C.3 1 <0> 0.1486 16 O2 -5.1260 0.1968 -1.3291 O.3 1 <0> -0.7532 17 P1 -6.4151 1.0853 -1.7043 P.3 1 <0> 2.2147 18 O3 -6.2957 2.4735 -1.0366 O.2 1 <0> -1.1086 19 O4 -6.4974 1.2636 -3.3022 O.3 1 <0> -0.8954 20 O5 -7.6925 0.3787 -1.1984 O.3 1 <0> -1.1091 21 O6 -3.5516 -2.6251 1.7755 O.3 1 <0> -0.5377 22 O7 -1.0029 -2.5785 1.7649 O.3 1 <0> -0.5216 23 N3 1.9310 -1.5848 -0.0253 N.2 1 <0> -0.6134 24 C9 3.2401 -1.6678 -0.0386 C.2 1 <0> 0.6284 25 O8 3.8188 -2.8875 -0.0511 O.3 1 <0> -0.6763 26 N4 4.0325 -0.5611 -0.0407 N.am 1 <0> -0.6666 27 H5 4.9975 -0.6588 -0.0513 H 1 <0> 0.4020 28 C10 3.4819 0.6731 -0.0272 C.2 1 <0> 0.5922 29 O9 4.1831 1.6704 -0.0289 O.2 1 <0> -0.5690 30 H6 -0.9083 1.9691 0.0254 H 1 <0> 0.2095 31 H7 -5.5185 -0.5673 0.5499 H 1 <0> 0.0740 32 H8 -4.5013 0.8929 0.5131 H 1 <0> 0.0662 33 H9 -3.2854 -2.9407 2.6499 H 1 <0> 0.3761 34 H10 -1.2015 -2.8800 2.6620 H 1 <0> 0.3723 35 H11 -7.2518 1.7897 -3.6010 H 1 <0> 0.4124 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 3 28 1 6 3 4 2 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 8 1 13 8 9 1 14 8 10 1 15 8 22 1 16 10 11 1 17 10 12 1 18 10 21 1 19 12 13 1 20 12 14 1 21 12 15 1 22 15 16 1 23 15 31 1 24 15 32 1 25 16 17 1 26 17 18 2 27 17 19 1 28 17 20 1 29 19 35 1 30 21 33 1 31 22 34 1 32 23 24 2 33 24 25 1 34 24 26 1 35 26 27 1 36 26 28 am 37 28 29 2 @MOLECULE ZINC04353077 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4038 0.0098 C.ar 1 <0> -0.2095 2 C2 1.2144 2.0835 0.0017 C.ar 1 <0> 0.3653 3 N1 2.3433 1.3812 -0.0129 N.ar 1 <0> -0.6658 4 C3 2.3126 0.0590 -0.0197 C.ar 1 <0> 0.6348 5 N2 1.1733 -0.6231 -0.0125 N.ar 1 <0> -0.6637 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.5331 7 O1 -1.1528 -0.7107 0.0091 O.3 1 <0> -0.6491 8 N3 3.5086 -0.6373 -0.0354 N.pl3 1 <0> -0.8274 9 N4 0.9108 3.4165 0.0122 N.pl3 1 <0> -0.5082 10 N5 -0.4891 3.5095 0.0263 N.2 1 <0> -0.0951 11 N6 -0.9957 2.3259 0.0294 N.2 1 <0> -0.1615 12 H1 4.3504 -0.1554 -0.0412 H 1 <0> 0.4034 13 H2 3.5051 -1.6073 -0.0406 H 1 <0> 0.4091 14 H3 1.5405 4.1542 0.0105 H 1 <0> 0.4346 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 1 11 8 12 1 12 8 13 1 13 9 14 1 14 9 10 1 15 10 11 2 @MOLECULE ZINC04095589 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1620 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0942 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0889 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0991 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0657 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0866 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0897 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0565 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.0658 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2771 11 H5 1.1554 -2.1809 2.2413 H 1 <0> 0.0881 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3554 13 O2 1.4614 -2.3960 0.2093 O.3 1 <0> -0.7461 14 P1 3.0587 -2.5826 0.2875 P.3 1 <0> 2.1223 15 O3 3.7227 -1.2274 0.7082 O.2 1 <0> -1.1691 16 O4 3.4045 -3.6844 1.3461 O.3 1 <0> -1.1916 17 O5 3.6030 -3.0174 -1.1157 O.3 1 <0> -1.1703 18 O6 -0.6318 -3.9344 1.2650 O.3 1 <0> -0.5554 19 O7 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5754 20 O8 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5467 21 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7391 22 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.2304 23 O10 0.9875 4.2709 1.2089 O.2 1 <0> -1.1235 24 O11 3.2718 3.7797 0.1234 O.3 1 <0> -0.8858 25 O12 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1217 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0668 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0499 28 H8 -0.2092 -4.2863 2.0604 H 1 <0> 0.3822 29 H9 -2.8037 -3.5294 -0.0635 H 1 <0> 0.3803 30 H10 -2.9080 -0.4062 -1.4908 H 1 <0> 0.3727 31 H11 3.5588 4.7031 0.1323 H 1 <0> 0.4017 @BOND 1 1 2 1 2 1 21 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 20 1 11 6 7 1 12 6 8 1 13 6 19 1 14 8 9 1 15 8 10 1 16 8 18 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 2 22 14 16 1 23 14 17 1 24 18 28 1 25 19 29 1 26 20 30 1 27 21 22 1 28 22 23 2 29 22 24 1 30 22 25 1 31 24 31 1 @MOLECULE ZINC20231807 19 19 0 0 0 SMALL USER_CHARGES (2R)-2-hydroxy-3-(3H-imidazol-4-yl)propanoic acid @ATOM 1 C1 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0283 2 C2 1.0662 1.8819 0.0020 C.2 1 <0> 0.0822 3 N1 0.5992 3.1686 0.0125 N.pl3 1 <0> -0.5225 4 H1 1.3070 4.0106 0.0100 H 1 <0> 0.5032 5 C3 -0.7496 3.1039 0.0246 C.cat 1 <0> 0.2966 6 N2 -1.1084 1.8492 0.0167 N.pl3 1 <0> -0.4942 7 C4 2.5100 1.4504 -0.0129 C.3 1 <0> -0.0425 8 C5 2.9499 1.1911 -1.4552 C.3 1 <0> 0.0777 9 H2 2.2657 0.5015 -1.9713 H 1 <0> 0.0558 10 C6 4.3536 0.6426 -1.4613 C.2 1 <0> 0.4325 11 O1 5.2499 1.2821 -1.9588 O.co2 1 <0> -0.6156 12 O2 4.6081 -0.5563 -0.9140 O.co2 1 <0> -0.7543 13 O3 2.9136 2.4151 -2.1917 O.3 1 <0> -0.6078 14 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.2176 15 H4 -1.4204 3.9503 0.0348 H 1 <0> 0.2542 16 H5 3.1343 2.2438 0.4239 H 1 <0> 0.0974 17 H6 2.6233 0.5285 0.5764 H 1 <0> 0.1318 18 H7 3.1987 2.4264 -3.2541 H 1 <0> 0.4168 19 H8 -2.1071 1.3881 0.0163 H 1 <0> 0.4994 @BOND 1 1 6 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 15 1 10 6 19 1 11 7 8 1 12 7 16 1 13 7 17 1 14 8 9 1 15 8 10 1 16 8 13 1 17 10 11 2 18 10 12 1 19 13 18 1 @MOLECULE ZINC12958660 12 12 0 0 0 SMALL USER_CHARGES 1H-imidazol-4-amine @ATOM 1 C1 1.2910 1.7696 -0.0008 C.2 1 <0> -0.0661 2 C2 2.0599 0.6576 -0.0141 C.2 1 <0> 0.3226 3 C3 0.0021 -0.0041 0.0020 C.cat 1 <0> 0.3006 4 N1 -0.0162 1.3451 0.0094 N.pl3 1 <0> -0.4928 5 H1 -0.8291 1.9274 0.0203 H 1 <0> 0.4757 6 N2 3.4639 0.6237 -0.0277 N.pl3 1 <0> -0.8388 7 H2 1.6369 2.7927 0.0011 H 1 <0> 0.2197 8 H3 -0.8678 -0.6442 0.0066 H 1 <0> 0.2646 9 H4 3.9284 -0.2277 -0.0370 H 1 <0> 0.4180 10 H5 3.9690 1.4518 -0.0277 H 1 <0> 0.4341 11 N3 1.2432 -0.4086 -0.0120 N.pl3 1 <0> -0.5151 12 H6 1.5476 -1.3891 -0.0201 H 1 <0> 0.4775 @BOND 1 1 4 1 2 1 2 2 3 1 7 1 4 2 6 1 5 2 11 1 6 3 4 1 7 3 8 1 8 3 11 2 9 4 5 1 10 6 9 1 11 6 10 1 12 11 12 1 @MOLECULE ZINC00120286 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0900 1.5471 0.2563 C.ar 1 <0> -0.0907 2 C2 0.6469 1.0128 1.4045 C.ar 1 <0> -0.1092 3 C3 1.8264 0.3000 1.3354 C.ar 1 <0> -0.1132 4 C4 2.4572 0.1188 0.1050 C.ar 1 <0> -0.0687 5 C5 1.8910 0.6597 -1.0489 C.ar 1 <0> -0.0732 6 C6 0.7112 1.3706 -0.9672 C.ar 1 <0> -0.1122 7 C7 3.7241 -0.6452 0.0241 C.ar 1 <0> 0.1131 8 C8 3.8617 -1.8586 0.7391 C.ar 1 <0> 0.4712 9 N1 4.9865 -2.5483 0.6747 N.ar 1 <0> -0.5317 10 C9 5.9989 -2.0951 -0.0711 C.ar 1 <0> 0.4172 11 C10 5.8574 -0.8796 -0.7856 C.ar 1 <0> -0.0978 12 N2 4.7181 -0.1931 -0.7195 N.ar 1 <0> -0.3358 13 C11 6.9526 -0.4296 -1.5671 C.ar 1 <0> 0.5852 14 N3 8.0539 -1.1660 -1.5917 N.ar 1 <0> -0.5908 15 C12 8.1431 -2.3008 -0.9052 C.ar 1 <0> 0.7067 16 N4 7.1548 -2.7652 -0.1626 N.ar 1 <0> -0.5776 17 N5 9.3185 -3.0248 -0.9717 N.pl3 1 <0> -0.7797 18 N6 6.8727 0.7451 -2.2839 N.pl3 1 <0> -0.7452 19 N7 2.8131 -2.3247 1.5099 N.pl3 1 <0> -0.7875 20 H1 -0.8356 2.1005 0.3147 H 1 <0> 0.1348 21 H2 0.1576 1.1542 2.3569 H 1 <0> 0.1369 22 H3 2.2603 -0.1163 2.2325 H 1 <0> 0.1300 23 H4 2.3752 0.5229 -2.0045 H 1 <0> 0.1307 24 H5 0.2718 1.7900 -1.8601 H 1 <0> 0.1358 25 H6 10.0570 -2.7020 -1.5114 H 1 <0> 0.4477 26 H7 9.4050 -3.8556 -0.4786 H 1 <0> 0.4329 27 H8 6.0606 1.2750 -2.2578 H 1 <0> 0.4406 28 H9 7.6286 1.0419 -2.8144 H 1 <0> 0.4326 29 H10 1.9462 -1.8920 1.4621 H 1 <0> 0.4309 30 H11 2.9441 -3.0844 2.0986 H 1 <0> 0.4239 31 H12 7.2671 -3.5986 0.3209 H 1 <0> 0.4433 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 10 16 ar 19 10 11 ar 20 11 12 ar 21 11 13 ar 22 13 14 ar 23 13 18 1 24 14 15 ar 25 15 16 ar 26 15 17 1 27 16 31 1 28 17 25 1 29 17 26 1 30 18 27 1 31 18 28 1 32 19 29 1 33 19 30 1 @MOLECULE ZINC19632644 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0465 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.1297 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.3879 4 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.2566 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4766 6 C4 3.5206 0.6384 -0.0281 C.3 1 <0> 0.1109 7 C5 4.0443 0.6237 1.4094 C.3 1 <0> -1.0469 8 O1 3.5585 -0.5400 2.0814 O.3 1 <0> -0.5165 9 P1 5.8670 0.5990 1.3918 P.3 1 <0> 2.2229 10 O2 6.3941 1.9153 0.7783 O.2 1 <0> -1.0481 11 O3 6.4162 0.4512 2.8980 O.3 1 <0> -0.8862 12 O4 6.3577 -0.5966 0.5452 O.3 1 <0> -1.0860 13 P2 3.4652 2.1157 2.2823 P.3 1 <0> 2.2619 14 O5 3.9904 3.3740 1.5557 O.2 1 <0> -1.0559 15 O6 1.9204 2.1367 2.2972 O.3 1 <0> -1.0853 16 O7 4.0163 2.1002 3.7950 O.3 1 <0> -0.8893 17 H1 -0.8984 1.9597 0.0252 H 1 <0> 0.2095 18 H2 1.5887 2.7994 0.0016 H 1 <0> 0.2166 19 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.2384 20 H4 3.8668 -0.2536 -0.5501 H 1 <0> 0.1166 21 H5 3.8911 1.5261 -0.5408 H 1 <0> 0.1390 22 H6 3.8286 -1.3728 1.6708 H 1 <0> 0.3535 23 H7 3.7464 2.8663 4.3198 H 1 <0> 0.4102 24 H8 -0.7811 -0.5763 0.0069 H 1 <0> 0.4478 25 H9 7.3807 0.4311 2.9648 H 1 <0> 0.4117 @BOND 1 1 5 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 18 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 19 1 10 5 24 1 11 6 7 1 12 6 20 1 13 6 21 1 14 7 8 1 15 7 9 1 16 7 13 1 17 8 22 1 18 9 10 2 19 9 11 1 20 9 12 1 21 11 25 1 22 13 14 2 23 13 15 1 24 13 16 1 25 16 23 1 @MOLECULE ZINC19632644 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0484 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> -0.0574 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.4442 4 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.2267 5 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.5107 6 C4 3.5206 0.6384 -0.0281 C.3 1 <0> 0.1074 7 C5 4.0443 0.6237 1.4094 C.3 1 <0> -1.0361 8 O1 3.5904 1.7933 2.0937 O.3 1 <0> -0.5145 9 P1 3.4246 -0.8609 2.2667 P.3 1 <0> 2.2520 10 O2 3.9534 -0.8757 3.7183 O.2 1 <0> -1.0836 11 O3 1.8148 -0.8390 2.2822 O.3 1 <0> -0.8855 12 O4 3.9153 -2.1254 1.5269 O.3 1 <0> -1.0671 13 P2 5.8670 0.5990 1.3918 P.3 1 <0> 2.2593 14 O5 6.3578 -0.6655 0.6520 O.2 1 <0> -1.0711 15 O6 6.3922 1.8572 0.6652 O.3 1 <0> -1.1070 16 O7 6.4181 0.5835 2.9045 O.3 1 <0> -0.8745 17 H1 -0.8984 1.9597 0.0252 H 1 <0> 0.1551 18 H2 1.5887 2.7994 0.0016 H 1 <0> 0.1547 19 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.1983 20 H4 3.8668 -0.2536 -0.5501 H 1 <0> 0.1142 21 H5 3.8911 1.5261 -0.5408 H 1 <0> 0.0887 22 H6 3.8831 2.6226 1.6918 H 1 <0> 0.3465 23 H7 7.3827 0.5700 2.9716 H 1 <0> 0.3986 24 H8 1.4153 -1.6010 2.7237 H 1 <0> 0.3987 @BOND 1 1 5 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 18 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 19 1 10 6 7 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 9 1 15 7 13 1 16 8 22 1 17 9 10 2 18 9 11 1 19 9 12 1 20 11 24 1 21 13 14 2 22 13 15 1 23 13 16 1 24 16 23 1 @MOLECULE ZINC00334493 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1587 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1272 3 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.0906 4 C4 -1.3961 -2.0365 0.2537 C.2 1 <0> 0.4583 5 O1 -0.3400 -2.6230 0.2291 O.2 1 <0> -0.4780 6 O2 -2.5421 -2.7231 0.3836 O.3 1 <0> -0.5275 7 C5 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.5257 8 O3 1.6038 -1.1787 -1.2823 O.co2 1 <0> -0.6774 9 O4 0.0714 -0.1980 -2.3544 O.co2 1 <0> -0.7365 10 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.4886 11 O5 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6666 12 O6 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7367 13 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0579 14 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0369 15 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.0655 16 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0802 17 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0988 18 H6 -2.4218 -3.6803 0.4503 H 1 <0> 0.3874 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 7 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 2 12 4 6 1 13 6 18 1 14 7 8 2 15 7 9 1 16 10 11 2 17 10 12 1 @MOLECULE ZINC00334493 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1714 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0389 3 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.1807 4 C4 -1.3961 -2.0365 0.2537 C.2 1 <0> 0.4868 5 O1 -0.3304 -2.6283 0.2289 O.co2 1 <0> -0.6584 6 O2 -2.4371 -2.6602 0.3717 O.co2 1 <0> -0.7264 7 C5 0.5970 -0.4913 -1.2941 C.2 1 <0> 0.5003 8 O3 0.9664 0.3036 -2.1257 O.2 1 <0> -0.5392 9 O4 0.7164 -1.8082 -1.5246 O.3 1 <0> -0.4531 10 C6 1.3951 2.0474 -0.0003 C.2 1 <0> 0.5024 11 O5 2.3325 1.2678 -0.0134 O.co2 1 <0> -0.6926 12 O6 1.6016 3.2490 0.0042 O.co2 1 <0> -0.7237 13 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0586 14 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0609 15 H3 0.6044 -0.3639 0.8362 H 1 <0> 0.1016 16 H4 -1.8876 -0.1107 1.0309 H 1 <0> 0.0637 17 H5 -2.0055 -0.2489 -0.7398 H 1 <0> 0.0520 18 H6 1.1087 -2.0235 -2.3818 H 1 <0> 0.3581 @BOND 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 7 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 2 12 4 6 1 13 7 8 2 14 7 9 1 15 9 18 1 16 10 11 2 17 10 12 1 @MOLECULE ZINC00334873 14 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3741 0.0096 C.ar 1 <0> -0.0139 2 C2 1.1851 2.0873 0.0020 C.ar 1 <0> -0.0206 3 C3 2.4015 1.3995 -0.0134 C.ar 1 <0> -0.0140 4 C4 2.4117 0.0213 -0.0209 C.ar 1 <0> -0.1222 5 C5 1.2141 -0.6845 -0.0137 C.ar 1 <0> 0.1960 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1222 7 Br1 -1.6233 -0.9705 0.0123 Br 1 <0> -0.0053 8 O1 1.2283 -2.0423 -0.0215 O.3 1 <0> -0.4698 9 Br2 4.0569 -0.9108 -0.0416 Br 1 <0> -0.0053 10 C7 1.1702 3.5192 0.0093 C.1 1 <0> 0.2480 11 N1 1.1583 4.6551 0.0151 N.1 1 <0> -0.3889 12 H1 -0.9587 1.9020 0.0259 H 1 <0> 0.1558 13 H2 3.3324 1.9471 -0.0197 H 1 <0> 0.1558 14 H3 1.2407 -2.4406 0.8595 H 1 <0> 0.4065 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 14 1 14 10 11 3 @MOLECULE ZINC00004448 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4391 -3.3377 1.8722 C.3 1 <0> -0.0665 2 C2 -0.1697 -2.2466 0.8683 C.2 1 <0> 0.1894 3 N1 -0.0089 -2.4170 -0.4155 N.2 1 <0> -0.4892 4 C3 0.2118 -1.2278 -0.9953 C.2 1 <0> -0.0442 5 C4 0.1868 -0.2847 -0.0343 C.2 1 <0> -0.0089 6 N2 -0.0604 -0.9298 1.1473 N.pl3 1 <0> -0.4502 7 C5 -0.1811 -0.3082 2.4684 C.3 1 <0> 0.1208 8 C6 -1.6568 -0.2375 2.8660 C.3 1 <0> -0.1505 9 H1 -2.1022 -1.2287 2.7806 H 1 <0> 0.1106 10 C7 -1.7700 0.2464 4.3115 C.3 1 <0> -0.1021 11 C8 -3.2416 0.3294 4.7350 C.3 1 <0> -0.0641 12 C9 -3.9618 1.2252 3.7555 C.2 1 <0> 0.1486 13 C10 -3.5215 1.3875 2.4463 C.2 1 <0> -0.2760 14 C11 -4.4444 2.3149 1.8134 C.ar 1 <0> -0.0490 15 C12 -4.5189 2.8565 0.5307 C.ar 1 <0> -0.0694 16 C13 -5.5626 3.7304 0.2795 C.ar 1 <0> -0.1333 17 C14 -6.4928 4.0558 1.2516 C.ar 1 <0> -0.1057 18 C15 -6.4370 3.5295 2.5307 C.ar 1 <0> -0.1186 19 C16 -5.3960 2.6468 2.8098 C.ar 1 <0> 0.0711 20 N3 -5.0642 1.9669 3.9526 N.pl3 1 <0> -0.4472 21 C17 -5.8081 2.0387 5.2127 C.3 1 <0> 0.0636 22 C18 -2.3800 0.7188 1.9432 C.2 1 <0> 0.4253 23 O1 -1.9955 0.9054 0.8069 O.2 1 <0> -0.4537 24 H2 -1.5134 -3.4248 2.0346 H 1 <0> 0.0742 25 H3 -0.0510 -4.2834 1.4939 H 1 <0> 0.0891 26 H4 0.0522 -3.0941 2.8143 H 1 <0> 0.0704 27 H5 0.3800 -1.0566 -2.0483 H 1 <0> 0.1656 28 H6 0.3302 0.7771 -0.1704 H 1 <0> 0.1690 29 H7 0.3645 -0.9030 3.2010 H 1 <0> 0.0973 30 H8 0.2350 0.6987 2.4355 H 1 <0> 0.0958 31 H9 -1.2451 -0.4489 4.9665 H 1 <0> 0.0916 32 H10 -1.3139 1.2326 4.3982 H 1 <0> 0.0786 33 H11 -3.6859 -0.6659 4.7191 H 1 <0> 0.0996 34 H12 -3.3127 0.7488 5.7386 H 1 <0> 0.0928 35 H13 -3.7956 2.6061 -0.2312 H 1 <0> 0.1375 36 H14 -5.6535 4.1710 -0.7023 H 1 <0> 0.1236 37 H15 -7.2882 4.7431 1.0040 H 1 <0> 0.1251 38 H16 -7.1689 3.7920 3.2802 H 1 <0> 0.1289 39 H17 -5.4075 2.8462 5.8256 H 1 <0> 0.0801 40 H18 -6.8605 2.2295 5.0030 H 1 <0> 0.0900 41 H19 -5.7096 1.0938 5.7471 H 1 <0> 0.0899 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 6 1 6 2 3 2 7 3 4 1 8 4 5 2 9 4 27 1 10 5 6 1 11 5 28 1 12 6 7 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 22 1 18 8 10 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 20 1 26 12 13 2 27 13 14 1 28 13 22 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 35 1 33 16 17 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 19 ar 38 18 38 1 39 19 20 1 40 20 21 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 23 2 @MOLECULE ZINC14438802 20 20 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0474 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1165 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1232 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0039 5 H2 -2.0371 -0.1736 -0.6893 H 1 <0> 0.1348 6 C4 -1.4156 -2.0521 0.1557 C.2 1 <0> 0.3684 7 C5 -2.0449 -2.3991 1.4969 C.3 1 <0> -0.0142 8 C6 -2.7168 -1.1039 1.9168 C.2 1 <0> 0.4701 9 O1 -3.7094 -0.9920 2.5965 O.2 1 <0> -0.4073 10 O2 -1.9895 -0.1048 1.3831 O.3 1 <0> -0.3222 11 O3 -3.0109 -3.4412 1.3453 O.3 1 <0> -0.5198 12 O4 -1.0047 -2.8056 -0.6938 O.2 1 <0> -0.3494 13 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5273 14 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5621 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0692 17 H5 0.0804 -0.1829 -2.0137 H 1 <0> 0.3816 18 H6 1.3852 2.9853 0.0049 H 1 <0> 0.3863 19 H7 -3.4423 -3.7008 2.1708 H 1 <0> 0.4004 20 H8 -1.2795 -2.6885 2.2169 H 1 <0> 0.1446 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 10 1 9 4 5 1 10 4 6 1 11 6 12 2 12 6 7 1 13 7 11 1 14 7 8 1 15 7 20 1 16 8 9 2 17 8 10 1 18 11 19 1 19 13 17 1 20 14 18 1 @MOLECULE ZINC03869855 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1692 2 C2 1.1712 2.0895 0.0021 C.ar 1 <0> -0.0863 3 C3 2.3858 1.4368 -0.0130 C.ar 1 <0> -0.1576 4 C4 2.4270 0.0485 -0.0209 C.ar 1 <0> 0.1523 5 C5 1.2254 -0.6776 -0.0133 C.ar 1 <0> -0.1667 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0424 7 C7 1.2825 -2.1476 -0.0219 C.2 1 <0> 0.3378 8 C8 2.5139 -2.7424 -0.0369 C.2 1 <0> -0.4754 9 C9 3.6703 -1.9476 -0.0437 C.2 1 <0> 0.5067 10 O1 4.7616 -2.4899 -0.0571 O.2 1 <0> -0.5276 11 O2 3.6080 -0.6065 -0.0361 O.3 1 <0> -0.3038 12 C10 2.6284 -4.2450 -0.0457 C.3 1 <0> 0.0675 13 C11 2.7762 -4.7292 -1.4651 C.2 1 <0> -0.2272 14 C12 4.0194 -4.9638 -1.9847 C.2 1 <0> 0.1898 15 C13 4.1091 -5.4356 -3.3753 C.ar 1 <0> -0.1719 16 C14 5.3459 -5.6954 -3.9694 C.ar 1 <0> -0.0736 17 C15 5.3954 -6.1364 -5.2731 C.ar 1 <0> -0.1435 18 C16 4.2251 -6.3224 -5.9944 C.ar 1 <0> -0.0760 19 C17 2.9974 -6.0690 -5.4197 C.ar 1 <0> -0.1355 20 C18 2.9252 -5.6240 -4.1060 C.ar 1 <0> 0.1593 21 O3 1.7310 -5.3725 -3.5274 O.3 1 <0> -0.2878 22 C19 1.6387 -4.9468 -2.2574 C.2 1 <0> 0.5049 23 O4 0.5365 -4.7389 -1.7810 O.2 1 <0> -0.4060 24 O5 5.1329 -4.7676 -1.2425 O.3 1 <0> -0.4118 25 O6 0.1511 -2.8887 -0.0146 O.3 1 <0> -0.6227 26 H1 -0.9605 1.8975 0.0259 H 1 <0> 0.1207 27 H2 1.1444 3.1692 0.0078 H 1 <0> 0.1243 28 H3 3.3044 2.0047 -0.0191 H 1 <0> 0.1286 29 H4 -0.9239 -0.5599 0.0083 H 1 <0> 0.1340 30 H5 3.5011 -4.5463 0.5337 H 1 <0> 0.0619 31 H6 1.7316 -4.6803 0.3952 H 1 <0> 0.0729 32 H7 6.2583 -5.5510 -3.4099 H 1 <0> 0.1327 33 H8 6.3499 -6.3382 -5.7363 H 1 <0> 0.1317 34 H9 4.2760 -6.6686 -7.0161 H 1 <0> 0.1355 35 H10 2.0927 -6.2166 -5.9908 H 1 <0> 0.1414 36 H11 5.9565 -4.9644 -1.7094 H 1 <0> 0.3832 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 12 1 17 9 10 2 18 9 11 1 19 12 13 1 20 12 30 1 21 12 31 1 22 13 22 1 23 13 14 2 24 14 15 1 25 14 24 1 26 15 20 ar 27 15 16 ar 28 16 17 ar 29 16 32 1 30 17 18 ar 31 17 33 1 32 18 19 ar 33 18 34 1 34 19 20 ar 35 19 35 1 36 20 21 1 37 21 22 1 38 22 23 2 39 24 36 1 @MOLECULE ZINC01687017 11 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1553 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1716 3 C3 1.3172 -0.7397 -0.0145 C.3 1 <0> 0.1270 4 N1 1.3674 -1.6756 1.1115 N.2 1 <0> -0.5068 5 C4 1.5033 -2.9002 0.9008 C.1 1 <0> 0.2272 6 S1 1.6721 -4.4222 0.6389 S.2 1 <0> -0.0294 7 H1 0.9122 1.8585 0.0033 H 1 <0> 0.1028 8 H2 -0.9582 1.8330 0.0166 H 1 <0> 0.1087 9 H3 -0.9258 -0.5567 0.0079 H 1 <0> 0.1159 10 H4 1.4134 -1.2911 -0.9498 H 1 <0> 0.0773 11 H5 2.1349 -0.0241 0.0711 H 1 <0> 0.1040 @BOND 1 1 2 2 2 1 7 1 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 5 2 10 5 6 2 @MOLECULE ZINC04228295 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0320 1.4149 -0.2137 C.3 1 <0> 0.1490 2 C2 0.0058 -0.1117 -0.1186 C.3 1 <0> 0.0436 3 H1 0.5784 -0.5325 -0.9451 H 1 <0> 0.0778 4 C3 -1.4309 -0.6930 -0.0981 C.3 1 <0> 0.0340 5 H2 -2.1018 -0.0518 0.4735 H 1 <0> 0.0861 6 C4 -1.2214 -2.0501 0.6167 C.3 1 <0> 0.0706 7 H3 -1.1379 -2.8563 -0.1121 H 1 <0> 0.0697 8 C5 0.1053 -1.8740 1.3805 C.3 1 <0> 0.3476 9 O1 0.5597 -0.5287 1.1479 O.3 1 <0> -0.3354 10 C6 1.1436 -2.8677 0.8558 C.3 1 <0> 0.0478 11 O2 2.3632 -2.7113 1.5839 O.3 1 <0> -0.5291 12 O3 -0.1073 -2.0819 2.7782 O.3 1 <0> -0.7230 13 P1 -0.4789 -3.5178 3.4045 P.3 1 <0> 2.1386 14 O4 -1.7235 -4.1072 2.6574 O.2 1 <0> -1.1564 15 O5 0.7382 -4.4904 3.2393 O.3 1 <0> -1.1838 16 O6 -0.8129 -3.3532 4.9263 O.3 1 <0> -1.1785 17 O7 -2.2941 -2.3078 1.5250 O.3 1 <0> -0.4604 18 O8 -1.9219 -0.8858 -1.4262 O.3 1 <0> -0.5577 19 O9 1.3021 1.9201 -0.2970 O.3 1 <0> -0.7514 20 P2 1.6397 3.4903 -0.4093 P.3 1 <0> 2.2172 21 O10 0.9772 4.2448 0.7650 O.2 1 <0> -1.1123 22 O11 3.2347 3.7018 -0.3514 O.3 1 <0> -0.8938 23 O12 1.0955 4.0397 -1.7468 O.3 1 <0> -1.1152 24 H4 -0.5884 1.7098 -1.1033 H 1 <0> 0.0584 25 H5 -0.5201 1.8221 0.6718 H 1 <0> 0.0651 26 H6 0.7713 -3.8841 0.9845 H 1 <0> 0.0809 27 H7 1.3253 -2.6787 -0.2022 H 1 <0> 0.0274 28 H8 3.0682 -3.3111 1.3038 H 1 <0> 0.3570 29 H9 -3.1613 -2.3704 1.1019 H 1 <0> 0.3465 30 H10 -1.9847 -0.0718 -1.9443 H 1 <0> 0.3719 31 H11 3.5114 4.6263 -0.4139 H 1 <0> 0.4078 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 28 1 21 12 13 1 22 13 14 2 23 13 15 1 24 13 16 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 22 31 1 @MOLECULE ZINC19334332 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1691 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5108 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5606 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6928 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.0833 6 H1 -0.2950 -2.5073 -0.5981 H 1 <0> 0.0788 7 C4 -2.4420 -2.6831 -0.5987 C.3 1 <0> -0.0413 8 C5 -2.5277 -2.2776 -2.0476 C.2 1 <0> 0.0010 9 C6 -2.9816 -1.1039 -2.5272 C.2 1 <0> -0.0328 10 N2 -2.8926 -1.1401 -3.8650 N.2 1 <0> -0.4954 11 C7 -2.4009 -2.2916 -4.2327 C.2 1 <0> 0.1681 12 N3 -2.1536 -3.0291 -3.1287 N.pl3 1 <0> -0.5657 13 H2 -1.7823 -3.9249 -3.1062 H 1 <0> 0.4191 14 C8 -0.9918 -2.6668 1.4127 C.2 1 <0> 0.4912 15 O2 -1.0958 -1.8961 2.3517 O.co2 1 <0> -0.6823 16 O3 -0.7712 -3.8486 1.6155 O.co2 1 <0> -0.6972 17 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0835 18 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0801 19 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0848 20 H6 -2.0023 -0.2203 0.0200 H 1 <0> 0.3912 21 H7 -2.4656 -3.7702 -0.5237 H 1 <0> 0.0886 22 H8 -3.2870 -2.2629 -0.0532 H 1 <0> 0.0890 23 H9 -3.3523 -0.2782 -1.9379 H 1 <0> 0.1645 24 H10 -2.2181 -2.6018 -5.2509 H 1 <0> 0.2033 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 14 1 12 7 8 1 13 7 21 1 14 7 22 1 15 8 12 1 16 8 9 2 17 9 10 1 18 9 23 1 19 10 11 2 20 11 12 1 21 11 24 1 22 12 13 1 23 14 15 2 24 14 16 1 @MOLECULE ZINC00895514 24 24 0 0 0 SMALL USER_CHARGES 2-amino-3-(3-methylimidazol-4-yl)-propanoic acid @ATOM 1 C1 0.6588 3.6479 1.6882 C.3 1 <0> 0.0441 2 N1 -0.4151 2.6928 1.9726 N.pl3 1 <0> -0.4008 3 C2 -1.2910 2.7540 2.9986 C.cat 1 <0> 0.3057 4 C3 -1.7713 0.9899 1.8525 C.2 1 <0> -0.0180 5 C4 -0.7181 1.5718 1.2479 C.2 1 <0> 0.0334 6 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0703 7 C6 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0139 8 H1 -0.8452 2.6775 -1.1811 H 1 <0> 0.1415 9 C7 0.0192 1.2112 -2.4683 C.2 1 <0> 0.4535 10 O1 -0.3188 0.2510 -3.1192 O.co2 1 <0> -0.5958 11 H2 0.2816 4.4351 1.0355 H 1 <0> 0.1184 12 H3 1.0107 4.0874 2.6216 H 1 <0> 0.1230 13 H4 1.4831 3.1318 1.1961 H 1 <0> 0.1241 14 H5 -1.3199 3.5228 3.7566 H 1 <0> 0.2667 15 H6 -2.2655 0.0841 1.5335 H 1 <0> 0.2236 16 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1338 17 H8 1.0099 1.4631 0.0003 H 1 <0> 0.1429 18 H9 -2.6235 1.3568 -2.0579 H 1 <0> 0.4460 19 H10 -2.0321 -0.0172 -1.3310 H 1 <0> 0.4412 20 O2 1.0822 1.9382 -2.8469 O.co2 1 <0> -0.6850 21 N2 -2.1001 0.9968 -1.2616 N.4 1 <0> -0.6299 22 H11 -2.5964 1.2409 -0.3965 H 1 <0> 0.4088 23 N3 -2.0961 1.7309 2.9213 N.pl3 1 <0> -0.4797 24 H12 -2.8593 1.5251 3.5766 H 1 <0> 0.4866 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 5 1 6 2 3 1 7 3 14 1 8 3 23 2 9 4 5 2 10 4 15 1 11 4 23 1 12 5 6 1 13 6 7 1 14 6 16 1 15 6 17 1 16 7 8 1 17 7 9 1 18 7 21 1 19 9 10 2 20 9 20 1 21 18 21 1 22 19 21 1 23 21 22 1 24 23 24 1 @MOLECULE ZINC19632644 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3425 0.0094 C.2 1 <0> -0.0922 2 N1 1.2535 1.7747 -0.0004 N.2 1 <0> -0.5179 3 C2 2.0579 0.7472 -0.0136 C.2 1 <0> 0.1430 4 N2 1.3175 -0.3822 -0.0126 N.pl3 1 <0> -0.4240 5 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0722 6 C4 1.8271 -1.7557 -0.0258 C.3 1 <0> 0.1252 7 C5 2.0187 -2.2424 1.4121 C.3 1 <0> -1.0399 8 P1 0.4203 -2.1957 2.2874 P.3 1 <0> 2.1998 9 O1 -0.0629 -0.7107 2.4135 O.2 1 <0> -1.1549 10 O2 -0.6397 -3.0233 1.4838 O.3 1 <0> -1.1598 11 O3 0.5898 -2.8128 3.7174 O.3 1 <0> -1.1709 12 P2 2.6528 -3.9515 1.3957 P.3 1 <0> 2.2770 13 O4 1.6421 -4.8688 0.6718 O.2 1 <0> -1.0930 14 O5 4.0074 -3.9911 0.6538 O.3 1 <0> -1.1310 15 O6 2.8544 -4.4636 2.9087 O.3 1 <0> -0.8677 16 O7 2.9535 -1.3939 2.0816 O.3 1 <0> -0.5064 17 H1 -0.8985 1.9651 0.0252 H 1 <0> 0.1455 18 H2 3.1369 0.7926 -0.0240 H 1 <0> 0.1721 19 H3 -0.8562 -0.6596 0.0072 H 1 <0> 0.1647 20 H4 1.1141 -2.4029 -0.5365 H 1 <0> 0.0985 21 H5 2.7828 -1.7836 -0.5492 H 1 <0> 0.0634 22 H6 3.1904 -5.3678 2.9763 H 1 <0> 0.3832 23 H7 3.8280 -1.3698 1.6696 H 1 <0> 0.3132 @BOND 1 1 5 2 2 1 2 1 3 1 17 1 4 2 3 2 5 3 4 1 6 3 18 1 7 4 5 1 8 4 6 1 9 5 19 1 10 6 7 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 12 1 15 7 16 1 16 8 9 2 17 8 10 1 18 8 11 1 19 12 13 2 20 12 14 1 21 12 15 1 22 15 22 1 23 16 23 1 @MOLECULE ZINC01700191 9 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3475 0.0095 C.2 1 <0> 0.4775 2 O1 0.9375 2.0967 0.0044 O.2 1 <0> -0.4791 3 C2 -1.4661 1.7221 0.0187 C.2 1 <0> 0.4331 4 O2 -1.9818 2.9664 0.0276 O.3 1 <0> -0.5910 5 N1 -2.1310 0.5931 0.0159 N.2 1 <0> -0.6470 6 C3 -1.2707 -0.4370 0.0060 C.2 1 <0> 0.6613 7 O3 -1.5990 -1.6072 0.0007 O.2 1 <0> -0.5448 8 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.7221 9 H1 0.7945 -0.5634 -0.0080 H 1 <0> 0.4121 @BOND 1 1 8 am 2 1 2 2 3 1 3 1 4 3 4 1 5 3 5 2 6 5 6 1 7 6 7 2 8 6 8 am 9 8 9 1 @MOLECULE ZINC04353077 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0172 1.4155 0.0098 C.2 1 <0> -0.1942 2 C2 1.2063 2.0982 0.0018 C.2 1 <0> 0.3659 3 N1 0.8989 3.4268 0.0119 N.pl3 1 <0> -0.4659 4 H1 1.5263 4.1666 0.0099 H 1 <0> 0.4533 5 N2 -0.5010 3.5156 0.0257 N.2 1 <0> -0.0369 6 N3 -1.0011 2.3294 0.0188 N.2 1 <0> -0.1461 7 N4 2.3530 1.4075 -0.0132 N.2 1 <0> -0.5904 8 C3 2.3554 0.0935 -0.0207 C.2 1 <0> 0.6824 9 N5 1.1996 -0.6295 -0.0140 N.am 1 <0> -0.6589 10 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6062 11 O1 -1.0357 -0.6426 0.0088 O.2 1 <0> -0.4898 12 N6 3.5556 -0.5701 -0.0361 N.pl3 1 <0> -0.8064 13 H2 4.3865 -0.0695 -0.0414 H 1 <0> 0.4337 14 H3 3.5736 -1.5399 -0.0418 H 1 <0> 0.4218 15 H4 1.2372 -1.5987 -0.0205 H 1 <0> 0.4252 @BOND 1 1 10 1 2 1 2 2 3 1 6 1 4 2 7 1 5 2 3 1 6 3 4 1 7 3 5 1 8 5 6 2 9 7 8 2 10 8 9 1 11 8 12 1 12 9 10 am 13 9 15 1 14 10 11 2 15 12 13 1 16 12 14 1 @MOLECULE ZINC04353077 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4052 0.0098 C.2 1 <0> -0.1842 2 C2 1.1991 2.0992 0.0019 C.2 1 <0> 0.3050 3 N1 0.8730 3.4008 0.0120 N.2 1 <0> -0.2537 4 H1 -1.9473 2.2143 0.0222 H 1 <0> 0.4607 5 N2 -0.4082 3.5201 0.0249 N.2 1 <0> 0.0063 6 N3 -0.9898 2.3696 0.0189 N.pl3 1 <0> -0.3394 7 N4 2.3537 1.4089 -0.0129 N.2 1 <0> -0.5477 8 C3 2.3562 0.0965 -0.0199 C.2 1 <0> 0.6527 9 N5 1.2012 -0.6291 -0.0132 N.am 1 <0> -0.6516 10 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6028 11 O1 -1.0359 -0.6433 0.0085 O.2 1 <0> -0.5154 12 N6 3.5586 -0.5666 -0.0350 N.pl3 1 <0> -0.8134 13 H2 4.3889 -0.0652 -0.0402 H 1 <0> 0.4335 14 H3 3.5776 -1.5364 -0.0404 H 1 <0> 0.4185 15 H4 1.2401 -1.5983 -0.0191 H 1 <0> 0.4257 @BOND 1 1 10 1 2 1 2 2 3 1 6 1 4 2 7 1 5 2 3 1 6 3 5 2 7 4 6 1 8 5 6 1 9 7 8 2 10 8 9 1 11 8 12 1 12 9 10 am 13 9 15 1 14 10 11 2 15 12 13 1 16 12 14 1 @MOLECULE ZINC04353077 15 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4661 0.0101 C.2 1 <0> -0.1426 2 C2 1.2027 2.1343 0.0020 C.2 1 <0> 0.3174 3 N1 0.9148 3.4590 0.0115 N.pl3 1 <0> -0.4663 4 H1 1.5520 4.1903 0.0089 H 1 <0> 0.4506 5 N2 -0.4845 3.5668 0.0251 N.2 1 <0> -0.0349 6 N3 -0.9952 2.3841 0.0191 N.2 1 <0> -0.1497 7 N4 2.3615 1.4006 -0.0132 N.pl3 1 <0> -0.6252 8 C3 2.3191 0.0424 -0.0204 C.2 1 <0> 0.6869 9 N5 1.1881 -0.6301 -0.0132 N.2 1 <0> -0.6173 10 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5853 11 O1 -1.0388 -0.6414 0.0086 O.2 1 <0> -0.4700 12 N6 3.4977 -0.6526 -0.0361 N.pl3 1 <0> -0.8075 13 H2 4.3421 -0.1753 -0.0419 H 1 <0> 0.4159 14 H3 3.4888 -1.6225 -0.0414 H 1 <0> 0.4387 15 H4 3.2184 1.8550 -0.0193 H 1 <0> 0.4187 @BOND 1 1 10 1 2 1 2 2 3 1 6 1 4 2 7 1 5 2 3 1 6 3 4 1 7 3 5 1 8 5 6 2 9 7 8 1 10 7 15 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 12 13 1 16 12 14 1 @MOLECULE ZINC18203737 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0760 2 C2 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.0899 3 C3 -0.1609 1.8670 -2.4534 C.2 1 <0> -0.2678 4 C4 -1.1460 2.2915 -3.2887 C.2 1 <0> 0.2642 5 O1 -0.9941 2.6634 -4.5854 O.3 1 <0> -0.4620 6 N1 -2.3112 2.2750 -2.5880 N.pl3 1 <0> -0.3352 7 N2 -2.0259 1.8227 -1.2933 N.2 1 <0> -0.2723 8 H1 -1.0921 1.9376 -5.2168 H 1 <0> 0.4014 9 C5 -3.5735 2.6405 -3.0758 C.ar 1 <0> 0.1431 10 C6 -3.6908 3.6702 -3.9997 C.ar 1 <0> -0.1220 11 C7 -4.9359 4.0280 -4.4784 C.ar 1 <0> -0.1004 12 C8 -6.0650 3.3619 -4.0385 C.ar 1 <0> -0.1193 13 C9 -5.9514 2.3363 -3.1180 C.ar 1 <0> -0.1026 14 C10 -4.7084 1.9697 -2.6403 C.ar 1 <0> -0.1099 15 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.0820 16 H3 1.0099 1.4631 0.0003 H 1 <0> 0.0826 17 H4 -0.5229 1.4373 0.9048 H 1 <0> 0.0768 18 H5 0.8848 1.7655 -2.7035 H 1 <0> 0.1607 19 H6 -2.8093 4.1910 -4.3434 H 1 <0> 0.1358 20 H7 -5.0278 4.8292 -5.1969 H 1 <0> 0.1337 21 H8 -7.0376 3.6435 -4.4143 H 1 <0> 0.1306 22 H9 -6.8351 1.8181 -2.7760 H 1 <0> 0.1334 23 H10 -4.6198 1.1654 -1.9250 H 1 <0> 0.1334 @BOND 1 1 15 1 2 1 16 1 3 1 17 1 4 1 2 1 5 2 7 2 6 2 3 1 7 3 4 2 8 3 18 1 9 4 5 1 10 4 6 1 11 5 8 1 12 6 9 1 13 6 7 1 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 19 1 18 11 12 ar 19 11 20 1 20 12 13 ar 21 12 21 1 22 13 14 ar 23 13 22 1 24 14 23 1 @MOLECULE ZINC16052168 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1929 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0627 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1701 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0414 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1566 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1589 7 H3 1.9737 1.2409 3.3785 H 1 <0> 0.0467 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1486 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0532 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0942 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5539 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7408 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1781 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.2092 15 O4 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2164 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2062 17 O6 1.4272 3.0308 2.5033 O.3 1 <0> -0.7501 18 P2 2.1015 3.9105 3.6711 P.3 1 <0> 2.1686 19 O7 1.5224 3.4689 5.0582 O.2 1 <0> -1.2119 20 O8 3.6528 3.6925 3.6595 O.3 1 <0> -1.1902 21 O9 1.7853 5.4262 3.4318 O.3 1 <0> -1.2152 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7473 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1689 24 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.2149 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.1857 26 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.2136 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7136 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2003 29 O15 -3.2593 3.0327 2.5088 O.2 1 <0> -1.2265 30 O16 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.2198 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2093 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7374 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2043 34 O19 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1258 35 O20 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0914 36 O21 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8914 37 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0481 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0538 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3522 40 H8 -2.3209 0.9185 -4.1816 H 1 <0> 0.3710 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 40 36 40 1 @MOLECULE ZINC08215654 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1204 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1149 3 C3 1.1453 -0.6436 -0.0123 C.2 1 <0> -0.2053 4 C4 -1.2926 -0.7753 0.0102 C.3 1 <0> -0.0944 5 C5 -1.7814 -0.9359 1.4511 C.3 1 <0> 0.1398 6 O1 -3.0091 -1.6672 1.4589 O.3 1 <0> -0.7737 7 P1 -3.8098 -2.0221 2.8099 P.3 1 <0> 2.2973 8 O2 -2.8707 -2.7671 3.7845 O.2 1 <0> -1.1094 9 O3 -4.3081 -0.7176 3.4709 O.3 1 <0> -1.1079 10 O4 -5.0698 -2.9599 2.4563 O.3 1 <0> -1.0895 11 P2 -6.0549 -3.8859 3.3304 P.3 1 <0> 2.2773 12 O5 -6.4917 -3.1195 4.5988 O.2 1 <0> -1.1134 13 O6 -7.3538 -4.2620 2.4567 O.3 1 <0> -0.9094 14 O7 -5.3169 -5.1802 3.7394 O.3 1 <0> -1.1137 15 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0570 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0638 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0718 18 H4 1.1599 -1.7234 -0.0183 H 1 <0> 0.0981 19 H5 2.0732 -0.0909 -0.0182 H 1 <0> 0.0933 20 H6 -2.0411 -0.2348 -0.5692 H 1 <0> 0.0735 21 H7 -1.1324 -1.7590 -0.4309 H 1 <0> 0.0741 22 H8 -1.0329 -1.4764 2.0306 H 1 <0> 0.0525 23 H9 -1.9417 0.0478 1.8923 H 1 <0> 0.0487 24 H10 -7.9924 -4.8199 2.9214 H 1 <0> 0.4050 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 2 6 2 4 1 7 3 18 1 8 3 19 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 7 1 16 7 8 2 17 7 9 1 18 7 10 1 19 10 11 1 20 11 12 2 21 11 13 1 22 11 14 1 23 13 24 1 @MOLECULE ZINC03869914 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1545 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0754 3 H1 0.5949 -0.3741 -0.8345 H 1 <0> 0.0867 4 C3 -1.4399 -0.5691 -0.0587 C.3 1 <0> 0.0446 5 H2 -1.7856 -0.6433 -1.0897 H 1 <0> 0.0786 6 C4 -1.2643 -1.9740 0.5675 C.3 1 <0> 0.0665 7 H3 -1.1669 -2.7297 -0.2120 H 1 <0> 0.0851 8 C5 0.0409 -1.8652 1.3794 C.3 1 <0> 0.2725 9 O1 0.5144 -0.5125 1.2525 O.3 1 <0> -0.3290 10 C6 -0.2328 -2.1866 2.8500 C.3 1 <0> 0.1372 11 O2 0.9825 -2.0832 3.5944 O.3 1 <0> -0.7558 12 P1 1.0661 -2.3551 5.1791 P.3 1 <0> 2.1385 13 O3 0.0328 -1.4406 5.9210 O.2 1 <0> -1.1898 14 O4 0.7353 -3.8588 5.4691 O.3 1 <0> -1.1939 15 O5 2.5114 -2.0306 5.6892 O.3 1 <0> -1.1716 16 O6 1.0160 -2.7688 0.8552 O.3 1 <0> -0.5751 17 O7 -2.3657 -2.2808 1.4248 O.3 1 <0> -0.5269 18 O8 -2.3336 0.2289 0.7201 O.3 1 <0> -0.5253 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7558 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.2187 21 O10 0.9875 4.2709 1.2089 O.2 1 <0> -1.1096 22 O11 3.2718 3.7797 0.1234 O.3 1 <0> -0.8938 23 O12 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1169 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0578 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0754 26 H6 -0.9629 -1.4809 3.2463 H 1 <0> 0.0568 27 H7 -0.6249 -3.2002 2.9335 H 1 <0> 0.0499 28 H8 1.8621 -2.7492 1.3230 H 1 <0> 0.4015 29 H9 -3.2206 -2.3047 0.9736 H 1 <0> 0.3670 30 H10 -3.2483 -0.0846 0.7135 H 1 <0> 0.3689 31 H11 3.5588 4.7031 0.1323 H 1 <0> 0.4080 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 22 31 1 @MOLECULE ZINC03869914 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1475 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0806 3 H1 0.5949 -0.3741 -0.8345 H 1 <0> 0.0868 4 C3 -1.4399 -0.5691 -0.0587 C.3 1 <0> 0.0436 5 H2 -1.7856 -0.6433 -1.0897 H 1 <0> 0.0803 6 C4 -1.2643 -1.9740 0.5675 C.3 1 <0> 0.0658 7 H3 -1.1669 -2.7297 -0.2120 H 1 <0> 0.0877 8 C5 0.0409 -1.8652 1.3794 C.3 1 <0> 0.2699 9 O1 0.5144 -0.5125 1.2525 O.3 1 <0> -0.3282 10 C6 -0.2328 -2.1866 2.8500 C.3 1 <0> 0.1440 11 O2 0.9825 -2.0832 3.5944 O.3 1 <0> -0.7565 12 P1 1.0661 -2.3551 5.1791 P.3 1 <0> 2.2206 13 O3 0.5002 -3.7585 5.4913 O.2 1 <0> -1.1174 14 O4 2.6016 -2.2772 5.6568 O.3 1 <0> -0.8940 15 O5 0.2385 -1.2876 5.9291 O.3 1 <0> -1.1078 16 O6 1.0160 -2.7688 0.8552 O.3 1 <0> -0.5714 17 O7 -2.3657 -2.2808 1.4248 O.3 1 <0> -0.5366 18 O8 -2.3336 0.2289 0.7201 O.3 1 <0> -0.5204 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7555 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1367 21 O10 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1956 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1876 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1731 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0452 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0544 26 H6 -0.9629 -1.4809 3.2463 H 1 <0> 0.0730 27 H7 -0.6249 -3.2002 2.9335 H 1 <0> 0.0675 28 H8 1.8621 -2.7492 1.3230 H 1 <0> 0.3959 29 H9 -3.2206 -2.3047 0.9736 H 1 <0> 0.3726 30 H10 -3.2483 -0.0846 0.7135 H 1 <0> 0.3638 31 H11 2.7274 -2.4315 6.6031 H 1 <0> 0.4083 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 14 31 1 25 16 28 1 26 17 29 1 27 18 30 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 @MOLECULE ZINC03875544 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8722 0.4408 1.0931 C.3 1 <0> -0.2062 2 C2 1.3104 -0.8465 0.5467 C.2 1 <0> 0.3543 3 O1 1.5398 -1.8913 1.1070 O.2 1 <0> -0.4564 4 C3 0.4622 -0.8298 -0.6988 C.3 1 <0> -0.1785 5 C4 0.0229 -2.2561 -1.0359 C.3 1 <0> 0.0466 6 H1 0.8990 -2.9020 -1.0934 H 1 <0> 0.0961 7 C5 -0.6930 -2.2611 -2.3620 C.ar 1 <0> -0.0782 8 C6 -1.4127 -1.1511 -2.7631 C.ar 1 <0> -0.0968 9 C7 -2.0693 -1.1557 -3.9795 C.ar 1 <0> -0.1239 10 C8 -2.0059 -2.2701 -4.7950 C.ar 1 <0> -0.1232 11 C9 -1.2854 -3.3797 -4.3943 C.ar 1 <0> -0.1251 12 C10 -0.6252 -3.3735 -3.1798 C.ar 1 <0> -0.1142 13 C11 -0.9052 -2.7628 0.0379 C.2 1 <0> -0.3180 14 C12 -2.0465 -2.0167 0.3999 C.2 1 <0> 0.4396 15 O2 -2.3083 -0.9548 -0.1411 O.2 1 <0> -0.4688 16 C13 -2.9121 -2.5728 1.4599 C.ar 1 <0> -0.2161 17 C14 -4.0605 -1.9062 1.8823 C.ar 1 <0> -0.0310 18 C15 -4.8416 -2.4591 2.8739 C.ar 1 <0> -0.1447 19 C16 -4.4878 -3.6709 3.4488 C.ar 1 <0> -0.0593 20 C17 -3.3539 -4.3395 3.0389 C.ar 1 <0> -0.1374 21 C18 -2.5535 -3.7987 2.0402 C.ar 1 <0> 0.1521 22 O3 -1.4397 -4.4367 1.6230 O.3 1 <0> -0.2603 23 C19 -0.6512 -3.9438 0.6596 C.2 1 <0> 0.3790 24 O4 0.4425 -4.6459 0.2950 O.3 1 <0> -0.4056 25 H2 2.8501 0.6276 0.6494 H 1 <0> 0.0950 26 H3 1.1996 1.2631 0.8494 H 1 <0> 0.0844 27 H4 1.9733 0.3626 2.1755 H 1 <0> 0.0822 28 H5 -0.4177 -0.2087 -0.5309 H 1 <0> 0.1215 29 H6 1.0415 -0.4226 -1.5275 H 1 <0> 0.1020 30 H7 -1.4623 -0.2805 -2.1260 H 1 <0> 0.1334 31 H8 -2.6322 -0.2888 -4.2926 H 1 <0> 0.1197 32 H9 -2.5195 -2.2739 -5.7451 H 1 <0> 0.1184 33 H10 -1.2361 -4.2505 -5.0313 H 1 <0> 0.1190 34 H11 -0.0592 -4.2390 -2.8684 H 1 <0> 0.1180 35 H12 -4.3365 -0.9623 1.4359 H 1 <0> 0.1445 36 H13 -5.7327 -1.9467 3.2051 H 1 <0> 0.1382 37 H14 -5.1068 -4.0948 4.2257 H 1 <0> 0.1428 38 H15 -3.0879 -5.2822 3.4938 H 1 <0> 0.1439 39 H16 0.5578 -5.4744 0.7801 H 1 <0> 0.4127 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 28 1 9 4 29 1 10 5 6 1 11 5 7 1 12 5 13 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 ar 22 11 33 1 23 12 34 1 24 13 23 2 25 13 14 1 26 14 15 2 27 14 16 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 35 1 32 18 19 ar 33 18 36 1 34 19 20 ar 35 19 37 1 36 20 21 ar 37 20 38 1 38 21 22 1 39 22 23 1 40 23 24 1 41 24 39 1 @MOLECULE ZINC03869915 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1486 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0865 3 H1 0.6117 -0.3781 0.8246 H 1 <0> 0.0912 4 C3 -1.4398 -0.5620 0.1043 C.3 1 <0> 0.0434 5 H2 -2.1399 0.0524 -0.4618 H 1 <0> 0.0895 6 C4 -1.2628 -1.9583 -0.5523 C.3 1 <0> 0.0642 7 H3 -2.1955 -2.2952 -1.0049 H 1 <0> 0.0866 8 C5 -0.1968 -1.6792 -1.6335 C.3 1 <0> 0.2799 9 O1 0.5060 -0.4890 -1.2527 O.3 1 <0> -0.3403 10 C6 0.7806 -2.8535 -1.7141 C.3 1 <0> 0.1242 11 O2 1.7635 -2.5872 -2.7167 O.3 1 <0> -0.7532 12 P1 2.9532 -3.6120 -3.0723 P.3 1 <0> 2.1377 13 O3 3.7545 -3.9541 -1.7703 O.2 1 <0> -1.1910 14 O4 2.3482 -4.9261 -3.6736 O.3 1 <0> -1.1933 15 O5 3.9146 -2.9530 -4.1192 O.3 1 <0> -1.1706 16 O6 -0.8300 -1.4857 -2.8999 O.3 1 <0> -0.5632 17 O7 -0.7890 -2.9120 0.4006 O.3 1 <0> -0.5264 18 O8 -1.8503 -0.6815 1.4678 O.3 1 <0> -0.5426 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7491 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.2216 21 O10 0.9875 4.2709 1.2089 O.2 1 <0> -1.1184 22 O11 3.2718 3.7797 0.1234 O.3 1 <0> -0.8917 23 O12 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1123 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0649 26 H6 1.2715 -2.9844 -0.7497 H 1 <0> 0.0566 27 H7 0.2364 -3.7623 -1.9711 H 1 <0> 0.0450 28 H8 -0.2146 -1.3058 -3.6239 H 1 <0> 0.4047 29 H9 -1.3888 -3.0552 1.1454 H 1 <0> 0.3724 30 H10 -2.7466 -1.0269 1.5799 H 1 <0> 0.3715 31 H11 3.5588 4.7031 0.1323 H 1 <0> 0.4076 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 22 31 1 @MOLECULE ZINC03869915 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1404 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0906 3 H1 0.6117 -0.3781 0.8246 H 1 <0> 0.0896 4 C3 -1.4398 -0.5620 0.1043 C.3 1 <0> 0.0439 5 H2 -2.1399 0.0524 -0.4618 H 1 <0> 0.0904 6 C4 -1.2628 -1.9583 -0.5523 C.3 1 <0> 0.0632 7 H3 -2.1955 -2.2952 -1.0049 H 1 <0> 0.0869 8 C5 -0.1968 -1.6792 -1.6335 C.3 1 <0> 0.2775 9 O1 0.5060 -0.4890 -1.2527 O.3 1 <0> -0.3384 10 C6 0.7806 -2.8535 -1.7141 C.3 1 <0> 0.1303 11 O2 1.7635 -2.5872 -2.7167 O.3 1 <0> -0.7542 12 P1 2.9532 -3.6120 -3.0723 P.3 1 <0> 2.2207 13 O3 2.3556 -4.9922 -3.4258 O.2 1 <0> -1.1173 14 O4 3.7873 -3.0504 -4.3297 O.3 1 <0> -0.8936 15 O5 3.8921 -3.7541 -1.8536 O.3 1 <0> -1.1087 16 O6 -0.8300 -1.4857 -2.8999 O.3 1 <0> -0.5594 17 O7 -0.7890 -2.9120 0.4006 O.3 1 <0> -0.5342 18 O8 -1.8503 -0.6815 1.4678 O.3 1 <0> -0.5379 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7487 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1359 21 O10 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1924 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1929 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1697 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0401 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0480 26 H6 1.2715 -2.9844 -0.7497 H 1 <0> 0.0734 27 H7 0.2364 -3.7623 -1.9711 H 1 <0> 0.0630 28 H8 -0.2146 -1.3058 -3.6239 H 1 <0> 0.3987 29 H9 -1.3888 -3.0552 1.1454 H 1 <0> 0.3780 30 H10 -2.7466 -1.0269 1.5799 H 1 <0> 0.3685 31 H11 4.5216 -3.6185 -4.6000 H 1 <0> 0.4084 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 14 31 1 25 16 28 1 26 17 29 1 27 18 30 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 @MOLECULE ZINC03869917 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1521 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0860 3 H1 0.6117 -0.3781 0.8246 H 1 <0> 0.0927 4 C3 -1.4398 -0.5620 0.1043 C.3 1 <0> 0.0453 5 H2 -1.7527 -0.6538 1.1444 H 1 <0> 0.0813 6 C4 -1.2628 -1.9583 -0.5523 C.3 1 <0> 0.0615 7 H3 -2.1955 -2.2952 -1.0049 H 1 <0> 0.0874 8 C5 -0.1968 -1.6792 -1.6335 C.3 1 <0> 0.2863 9 O1 0.5060 -0.4890 -1.2527 O.3 1 <0> -0.3425 10 C6 0.7806 -2.8535 -1.7141 C.3 1 <0> 0.1229 11 O2 1.7635 -2.5872 -2.7167 O.3 1 <0> -0.7527 12 P1 2.9532 -3.6120 -3.0723 P.3 1 <0> 2.1382 13 O3 3.7545 -3.9541 -1.7703 O.2 1 <0> -1.1916 14 O4 2.3482 -4.9261 -3.6736 O.3 1 <0> -1.1937 15 O5 3.9146 -2.9530 -4.1192 O.3 1 <0> -1.1708 16 O6 -0.8300 -1.4857 -2.8999 O.3 1 <0> -0.5583 17 O7 -0.7890 -2.9120 0.4006 O.3 1 <0> -0.5312 18 O8 -2.3578 0.2440 -0.6371 O.3 1 <0> -0.5307 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7529 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.2221 21 O10 0.9875 4.2709 1.2089 O.2 1 <0> -1.1199 22 O11 3.2718 3.7797 0.1234 O.3 1 <0> -0.8924 23 O12 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1122 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0669 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0574 26 H6 1.2715 -2.9844 -0.7497 H 1 <0> 0.0545 27 H7 0.2364 -3.7623 -1.9711 H 1 <0> 0.0434 28 H8 -0.2146 -1.3058 -3.6239 H 1 <0> 0.4019 29 H9 -1.3888 -3.0552 1.1454 H 1 <0> 0.3722 30 H10 -3.2725 -0.0677 -0.6016 H 1 <0> 0.3696 31 H11 3.5588 4.7031 0.1323 H 1 <0> 0.4073 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 22 31 1 @MOLECULE ZINC03869917 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0892 3 H1 0.6117 -0.3781 0.8246 H 1 <0> 0.0914 4 C3 -1.4398 -0.5620 0.1043 C.3 1 <0> 0.0452 5 H2 -1.7527 -0.6538 1.1444 H 1 <0> 0.0822 6 C4 -1.2628 -1.9583 -0.5523 C.3 1 <0> 0.0610 7 H3 -2.1955 -2.2952 -1.0049 H 1 <0> 0.0876 8 C5 -0.1968 -1.6792 -1.6335 C.3 1 <0> 0.2836 9 O1 0.5060 -0.4890 -1.2527 O.3 1 <0> -0.3407 10 C6 0.7806 -2.8535 -1.7141 C.3 1 <0> 0.1289 11 O2 1.7635 -2.5872 -2.7167 O.3 1 <0> -0.7536 12 P1 2.9532 -3.6120 -3.0723 P.3 1 <0> 2.2210 13 O3 2.3556 -4.9922 -3.4258 O.2 1 <0> -1.1178 14 O4 3.7873 -3.0504 -4.3297 O.3 1 <0> -0.8934 15 O5 3.8921 -3.7541 -1.8536 O.3 1 <0> -1.1094 16 O6 -0.8300 -1.4857 -2.8999 O.3 1 <0> -0.5545 17 O7 -0.7890 -2.9120 0.4006 O.3 1 <0> -0.5389 18 O8 -2.3578 0.2440 -0.6371 O.3 1 <0> -0.5240 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7532 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1383 21 O10 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1925 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1950 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1716 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0518 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0399 26 H6 1.2715 -2.9844 -0.7497 H 1 <0> 0.0714 27 H7 0.2364 -3.7623 -1.9711 H 1 <0> 0.0615 28 H8 -0.2146 -1.3058 -3.6239 H 1 <0> 0.3959 29 H9 -1.3888 -3.0552 1.1454 H 1 <0> 0.3778 30 H10 -3.2725 -0.0677 -0.6016 H 1 <0> 0.3652 31 H11 4.5216 -3.6185 -4.6000 H 1 <0> 0.4082 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 14 31 1 25 16 28 1 26 17 29 1 27 18 30 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 @MOLECULE ZINC00403085 18 18 0 0 0 SMALL USER_CHARGES 2-(1-methylimidazol-4-yl)acetic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0629 2 N1 -0.0178 1.4608 0.0101 N.pl3 1 <0> -0.4147 3 C2 -1.1305 2.2579 0.0190 C.2 1 <0> -0.0084 4 C3 -0.6964 3.5327 0.0277 C.2 1 <0> 0.0955 5 C4 1.0582 2.2768 0.0042 C.cat 1 <0> 0.2676 6 C5 -1.5652 4.7640 0.0419 C.3 1 <0> -0.1187 7 C6 -1.1783 5.6385 1.2066 C.2 1 <0> 0.4600 8 O1 -0.2883 5.2969 1.9490 O.co2 1 <0> -0.6410 9 H1 0.0164 -0.3729 1.0276 H 1 <0> 0.1036 10 H2 -0.8875 -0.3767 -0.5057 H 1 <0> 0.1106 11 H3 0.8922 -0.3525 -0.5218 H 1 <0> 0.1082 12 H4 -2.1588 1.9280 0.0211 H 1 <0> 0.2163 13 H5 2.0900 1.9579 -0.0079 H 1 <0> 0.2536 14 H6 -1.4284 5.3159 -0.8881 H 1 <0> 0.1058 15 H7 -2.6103 4.4701 0.1396 H 1 <0> 0.1136 16 O2 -1.8223 6.7968 1.4193 O.co2 1 <0> -0.7328 17 N2 0.6439 3.5134 0.0148 N.pl3 1 <0> -0.4608 18 H8 1.2496 4.3425 0.0135 H 1 <0> 0.4790 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 5 1 6 2 3 1 7 3 4 2 8 3 12 1 9 4 6 1 10 4 17 1 11 5 13 1 12 5 17 2 13 6 7 1 14 6 14 1 15 6 15 1 16 7 8 2 17 7 16 1 18 17 18 1 @MOLECULE ZINC35259491 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1725 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5050 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5455 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7313 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1338 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.1476 7 C5 -2.5509 -4.1950 0.0039 C.2 1 <0> 0.5146 8 O2 -1.4925 -4.7871 -0.0094 O.2 1 <0> -0.5551 9 N2 -3.7088 -4.8847 0.0112 N.am 1 <0> -0.6744 10 C6 -3.6889 -6.3496 0.0032 C.3 1 <0> 0.0898 11 H1 -2.8479 -6.6982 -0.5962 H 1 <0> 0.0777 12 C7 -4.9950 -6.8740 -0.5968 C.3 1 <0> -0.0320 13 C8 -5.0807 -6.4685 -2.0457 C.2 1 <0> 0.0202 14 C9 -5.2671 -7.2981 -3.0900 C.2 1 <0> -0.0623 15 N3 -5.2831 -6.5200 -4.2160 N.pl3 1 <0> -0.5748 16 C10 -5.1058 -5.2411 -3.8203 C.2 1 <0> 0.1730 17 N4 -4.9905 -5.2174 -2.5207 N.2 1 <0> -0.4782 18 C11 -3.5448 -6.8578 1.4146 C.2 1 <0> 0.4913 19 O3 -3.9941 -6.2100 2.3446 O.co2 1 <0> -0.6907 20 O4 -2.9788 -7.9167 1.6264 O.co2 1 <0> -0.6950 21 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0897 22 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0857 23 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0866 24 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.3990 25 H6 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0745 26 H7 -0.6088 -2.5197 0.8844 H 1 <0> 0.0768 27 H8 -3.0815 -2.3367 0.9090 H 1 <0> 0.0947 28 H9 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0942 29 H10 -4.5553 -4.4112 0.0219 H 1 <0> 0.3953 30 H11 -5.0185 -7.9612 -0.5218 H 1 <0> 0.0876 31 H12 -5.8400 -6.4538 -0.0513 H 1 <0> 0.0776 32 H13 -5.3816 -8.3712 -3.0473 H 1 <0> 0.1746 33 H14 -5.0696 -4.3801 -4.4713 H 1 <0> 0.2021 34 H15 -5.4000 -6.8295 -5.1279 H 1 <0> 0.4153 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 25 1 11 5 26 1 12 6 7 1 13 6 27 1 14 6 28 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 29 1 19 10 11 1 20 10 12 1 21 10 18 1 22 12 30 1 23 12 31 1 24 12 13 1 25 13 14 2 26 13 17 1 27 14 15 1 28 14 32 1 29 15 16 1 30 15 34 1 31 16 33 1 32 16 17 2 33 18 19 2 34 18 20 1 @MOLECULE ZINC19632674 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0240 1.4839 0.4372 C.3 1 <0> -0.0662 2 C2 -0.0020 -0.0178 0.3133 C.2 1 <0> -0.1644 3 C3 -1.0403 -0.8519 0.2123 C.2 1 <0> -0.0817 4 C4 -0.8002 -2.2864 0.1007 C.2 1 <0> -0.2964 5 C5 -1.8786 -3.1867 -0.0070 C.2 1 <0> 0.5510 6 N1 -1.8478 -4.5519 -0.1189 N.pl3 1 <0> -0.6591 7 C6 -0.7317 -5.4119 -0.1553 C.ar 1 <0> 0.1199 8 C7 -1.1013 -6.7352 -0.2757 C.ar 1 <0> -0.1488 9 C8 -0.1280 -7.7246 -0.3272 C.ar 1 <0> -0.1054 10 C9 1.2108 -7.3930 -0.2583 C.ar 1 <0> -0.1230 11 C10 1.5961 -6.0682 -0.1368 C.ar 1 <0> -0.0735 12 C11 0.6268 -5.0709 -0.0862 C.ar 1 <0> 0.1215 13 N2 1.1767 -3.8213 0.0337 N.2 1 <0> -0.5354 14 C12 0.5745 -2.6551 0.1125 C.2 1 <0> 0.2660 15 S1 1.4153 -1.0963 0.2597 S.3 1 <0> 0.0118 16 N3 -3.1208 -2.6232 0.0015 N.pl3 1 <0> -0.6871 17 C13 -3.7708 -2.2099 -1.2514 C.3 1 <0> 0.1450 18 C14 -5.1782 -2.8147 -1.2922 C.3 1 <0> 0.0379 19 N4 -5.9010 -2.4480 -0.0670 N.3 1 <0> -0.5388 20 C15 -5.2500 -3.0097 1.1241 C.3 1 <0> 0.0378 21 C16 -3.8481 -2.4184 1.2633 C.3 1 <0> 0.1449 22 C17 -7.3085 -2.8619 -0.1422 C.3 1 <0> 0.0242 23 H1 0.9980 1.8588 0.4943 H 1 <0> 0.0715 24 H2 -0.5202 1.9131 -0.4333 H 1 <0> 0.0762 25 H3 -0.5655 1.7662 1.3400 H 1 <0> 0.0762 26 H4 -2.0495 -0.4674 0.2135 H 1 <0> 0.1315 27 H5 -2.1465 -7.0018 -0.3295 H 1 <0> 0.1264 28 H6 -0.4200 -8.7601 -0.4215 H 1 <0> 0.1289 29 H7 1.9601 -8.1696 -0.2988 H 1 <0> 0.1314 30 H8 2.6434 -5.8104 -0.0825 H 1 <0> 0.1419 31 H9 -3.8384 -1.1226 -1.2875 H 1 <0> 0.0778 32 H10 -3.1919 -2.5719 -2.1010 H 1 <0> 0.0779 33 H11 -5.7144 -2.4301 -2.1597 H 1 <0> 0.0895 34 H12 -5.1058 -3.9001 -1.3606 H 1 <0> 0.0351 35 H13 -5.8383 -2.7665 2.0089 H 1 <0> 0.0898 36 H14 -5.1766 -4.0924 1.0220 H 1 <0> 0.0347 37 H15 -3.3203 -2.9183 2.0755 H 1 <0> 0.0778 38 H16 -3.9233 -1.3515 1.4737 H 1 <0> 0.0774 39 H17 -7.3629 -3.9430 -0.2698 H 1 <0> 0.0258 40 H18 -7.8202 -2.5783 0.7774 H 1 <0> 0.0717 41 H19 -7.7866 -2.3714 -0.9901 H 1 <0> 0.0721 42 H20 -2.7129 -4.9862 -0.1812 H 1 <0> 0.4064 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 15 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 14 1 10 4 5 2 11 5 6 1 12 5 16 1 13 6 7 1 14 6 42 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 27 1 19 9 10 ar 20 9 28 1 21 10 11 ar 22 10 29 1 23 11 12 ar 24 11 30 1 25 12 13 1 26 13 14 2 27 14 15 1 28 16 21 1 29 16 17 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 19 1 34 18 33 1 35 18 34 1 36 19 20 1 37 19 22 1 38 20 21 1 39 20 35 1 40 20 36 1 41 21 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 22 41 1 @MOLECULE ZINC38418187 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0355 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> -0.0011 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.5646 4 H1 3.0256 0.6452 -0.0234 H 1 <0> 0.4210 5 C3 1.2397 -0.4176 -0.0120 C.2 1 <0> 0.1732 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4964 7 C4 1.7192 3.2060 0.0024 C.3 1 <0> -0.0442 8 C5 1.7695 3.7226 1.4417 C.3 1 <0> 0.0840 9 H2 2.3964 3.0637 2.0425 H 1 <0> 0.0816 10 C6 2.3458 5.1149 1.4558 C.2 1 <0> 0.4910 11 O1 1.6314 6.0678 1.7167 O.co2 1 <0> -0.6851 12 O2 3.5266 5.2885 1.2063 O.co2 1 <0> -0.6879 13 N3 0.4147 3.7492 1.9986 N.am 1 <0> -0.6822 14 C7 0.2325 3.6718 3.3317 C.2 1 <0> 0.5122 15 O3 1.1900 3.5802 4.0703 O.2 1 <0> -0.5555 16 C8 -1.1611 3.6992 3.9046 C.3 1 <0> -0.1377 17 C9 -1.0878 3.5977 5.4294 C.3 1 <0> -0.1360 18 C10 -2.5027 3.6255 6.0110 C.3 1 <0> -0.0089 19 N4 -2.4323 3.5281 7.4751 N.4 1 <0> -0.6366 20 H3 -0.8984 1.9597 0.0252 H 1 <0> 0.1628 21 H4 1.5585 -1.4495 -0.0206 H 1 <0> 0.2049 22 H5 2.7127 3.2696 -0.4414 H 1 <0> 0.0925 23 H6 1.0229 3.8122 -0.5771 H 1 <0> 0.0907 24 H7 -0.3512 3.8225 1.4078 H 1 <0> 0.3935 25 H8 -1.6503 4.6325 3.6257 H 1 <0> 0.1024 26 H9 -1.7322 2.8581 3.5115 H 1 <0> 0.0981 27 H10 -0.5986 2.6645 5.7084 H 1 <0> 0.0929 28 H11 -0.5168 4.4389 5.8225 H 1 <0> 0.0964 29 H12 -2.9919 4.5588 5.7321 H 1 <0> 0.1347 30 H13 -3.0737 2.7844 5.6179 H 1 <0> 0.1334 31 H14 -3.3654 3.5464 7.8587 H 1 <0> 0.4350 32 H15 -1.9795 2.6642 7.7333 H 1 <0> 0.4349 33 H16 -1.9037 4.3067 7.8390 H 1 <0> 0.4363 @BOND 1 1 6 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 21 1 10 7 8 1 11 7 22 1 12 7 23 1 13 8 9 1 14 8 10 1 15 8 13 1 16 10 11 2 17 10 12 1 18 13 14 am 19 13 24 1 20 14 15 2 21 14 16 1 22 16 17 1 23 16 25 1 24 16 26 1 25 17 18 1 26 17 27 1 27 17 28 1 28 18 19 1 29 18 29 1 30 18 30 1 31 19 31 1 32 19 32 1 33 19 33 1 @MOLECULE ZINC33979253 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0781 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2794 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1863 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5248 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6921 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5093 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6601 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4281 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5597 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5279 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2943 12 C7 -2.4830 -3.6833 -1.2912 C.3 1 <0> -0.1969 13 C8 -3.4378 -4.8118 -0.8150 C.3 1 <0> 0.0836 14 C9 -3.0273 -4.9864 0.6630 C.3 1 <0> 0.0914 15 O3 -2.3750 -3.7800 1.0764 O.3 1 <0> -0.3390 16 C10 -4.2705 -5.2250 1.5222 C.3 1 <0> 0.1278 17 O4 -3.8742 -5.5009 2.8672 O.3 1 <0> -0.7608 18 P1 -4.9271 -5.8014 4.0475 P.3 1 <0> 2.2898 19 O5 -5.9436 -4.6414 4.1385 O.2 1 <0> -1.1009 20 O6 -5.6753 -7.1193 3.7470 O.3 1 <0> -1.1120 21 O7 -4.1412 -5.9372 5.4460 O.3 1 <0> -1.0980 22 P2 -4.5961 -5.9253 6.9904 P.3 1 <0> 2.3546 23 O8 -5.6897 -4.8535 7.1968 O.2 1 <0> -1.1058 24 O9 -5.1567 -7.3133 7.3729 O.3 1 <0> -1.1160 25 O10 -3.3275 -5.5838 7.9210 O.3 1 <0> -1.0986 26 P3 -3.1565 -5.1294 9.4560 P.3 1 <0> 2.2765 27 O11 -4.0684 -5.9949 10.3539 O.2 1 <0> -1.1172 28 O12 -1.6224 -5.3220 9.9050 O.3 1 <0> -0.9089 29 O13 -3.5526 -3.6430 9.6003 O.3 1 <0> -1.1169 30 O14 -3.2103 -6.0150 -1.5516 O.3 1 <0> -0.5421 31 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0762 32 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0654 33 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0705 34 H5 -2.1006 -0.1866 0.0113 H 1 <0> 0.1804 35 H6 -3.2198 -2.1557 0.0834 H 1 <0> 0.1248 36 H7 -2.9281 -3.1088 -2.1036 H 1 <0> 0.0916 37 H8 -1.5132 -4.0863 -1.5829 H 1 <0> 0.1046 38 H9 -4.4787 -4.4982 -0.8940 H 1 <0> 0.0886 39 H10 -2.3424 -5.8288 0.7594 H 1 <0> 0.1068 40 H11 -4.9007 -4.3358 1.5043 H 1 <0> 0.0570 41 H12 -4.8283 -6.0737 1.1265 H 1 <0> 0.0670 42 H13 -3.3697 -5.9307 -2.5016 H 1 <0> 0.3758 43 H14 -1.4457 -5.0672 10.8210 H 1 <0> 0.3996 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 34 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 15 1 17 11 12 1 18 11 35 1 19 12 13 1 20 12 36 1 21 12 37 1 22 13 14 1 23 13 30 1 24 13 38 1 25 14 15 1 26 14 16 1 27 14 39 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 18 1 32 18 19 2 33 18 20 1 34 18 21 1 35 21 22 1 36 22 23 2 37 22 24 1 38 22 25 1 39 25 26 1 40 26 27 2 41 26 28 1 42 26 29 1 43 28 43 1 44 30 42 1 @MOLECULE ZINC14419577 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3108 0.0092 C.2 1 <0> -0.0737 2 C2 1.1704 2.0461 0.0019 C.2 1 <0> 0.4594 3 N1 2.3631 1.4113 -0.0133 N.pl3 1 <0> -0.5658 4 C3 2.3798 0.0438 -0.0208 C.2 1 <0> 0.4421 5 C4 1.1529 -0.6608 -0.0124 C.2 1 <0> -0.1993 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.3058 7 C5 1.2093 -2.1322 -0.0203 C.2 1 <0> 0.5730 8 N3 2.4194 -2.7036 -0.0349 N.2 1 <0> -0.6949 9 C6 3.5208 -1.9683 -0.0419 C.2 1 <0> 0.6503 10 N4 3.5150 -0.6432 -0.0352 N.2 1 <0> -0.6860 11 N5 4.7383 -2.6160 -0.0565 N.pl3 1 <0> -0.8245 12 O1 0.1900 -2.8058 -0.0133 O.2 1 <0> -0.5398 13 O2 1.1261 3.3930 0.0095 O.3 1 <0> -0.6351 14 H1 -0.9628 1.8297 0.0256 H 1 <0> 0.1721 15 H2 4.7720 -3.5854 -0.0613 H 1 <0> 0.4099 16 H3 5.5610 -2.1022 -0.0619 H 1 <0> 0.4043 17 H4 3.1915 1.9158 -0.0192 H 1 <0> 0.4137 @BOND 1 1 6 1 2 1 2 2 3 1 14 1 4 2 3 1 5 2 13 1 6 3 4 1 7 3 17 1 8 4 10 2 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 12 2 14 8 9 2 15 9 10 1 16 9 11 1 17 11 15 1 18 11 16 1 @MOLECULE ZINC04353077 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3927 0.0097 C.ar 1 <0> -0.1838 2 C2 1.2083 2.0842 0.0017 C.ar 1 <0> 0.2902 3 N1 2.3440 1.3824 -0.0129 N.ar 1 <0> -0.6253 4 C3 2.3136 0.0616 -0.0197 C.ar 1 <0> 0.6098 5 N2 1.1756 -0.6230 -0.0130 N.ar 1 <0> -0.6487 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.5126 7 O1 -1.1531 -0.7116 0.0092 O.3 1 <0> -0.6828 8 N3 3.5117 -0.6340 -0.0349 N.pl3 1 <0> -0.8325 9 N4 0.8863 3.3890 0.0122 N.2 1 <0> -0.2874 10 N5 -0.3948 3.5124 0.0254 N.2 1 <0> -0.0415 11 N6 -0.9834 2.3654 0.0295 N.pl3 1 <0> -0.3672 12 H1 4.3530 -0.1511 -0.0404 H 1 <0> 0.4036 13 H2 3.5093 -1.6040 -0.0401 H 1 <0> 0.4063 14 H3 -1.9418 2.2166 0.0427 H 1 <0> 0.4468 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 1 11 8 12 1 12 8 13 1 13 9 10 2 14 10 11 1 15 11 14 1 @MOLECULE ZINC13520048 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3778 0.0096 C.ar 1 <0> -0.1036 2 C2 1.1856 2.0920 0.0020 C.ar 1 <0> -0.0235 3 C3 2.4035 1.4049 -0.0133 C.ar 1 <0> -0.1071 4 C4 2.4156 0.0229 -0.0209 C.ar 1 <0> 0.0957 5 C5 1.2165 -0.6854 -0.0137 C.ar 1 <0> 0.0677 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0964 7 O1 -1.1668 -0.6993 0.0094 O.3 1 <0> -0.4873 8 O2 1.2317 -2.0443 -0.0216 O.3 1 <0> -0.4799 9 O3 3.5996 -0.6460 -0.0358 O.3 1 <0> -0.4814 10 C7 1.1692 3.5651 0.0096 C.2 1 <0> 0.1679 11 C8 2.3648 4.2532 -0.0038 C.2 1 <0> -0.2570 12 C9 2.3615 5.6499 0.0032 C.2 1 <0> 0.3636 13 C10 1.1171 6.3189 0.0239 C.2 1 <0> -0.3400 14 C11 1.0547 7.7278 0.0313 C.2 1 <0> 0.2656 15 C12 -0.1584 8.3536 0.0510 C.2 1 <0> -0.3773 16 C13 -1.3434 7.6003 0.0645 C.2 1 <0> 0.3618 17 O4 -2.5239 8.2216 0.0837 O.2 1 <0> -0.6653 18 C14 -1.2936 6.2019 0.0573 C.2 1 <0> -0.3133 19 C15 -0.0726 5.5573 0.0369 C.2 1 <0> 0.2111 20 O5 -0.0094 4.2089 0.0238 O.3 1 <0> -0.2186 21 O6 2.1973 8.4593 0.0192 O.3 1 <0> -0.4476 22 O7 3.5204 6.3447 -0.0092 O.3 1 <0> -0.5751 23 H1 -0.9588 1.9056 0.0259 H 1 <0> 0.1515 24 H2 3.3337 1.9536 -0.0196 H 1 <0> 0.1504 25 H3 -1.5132 -0.8956 -0.8718 H 1 <0> 0.3963 26 H4 1.2443 -2.4427 0.8595 H 1 <0> 0.3901 27 H5 3.9504 -0.8442 0.8433 H 1 <0> 0.3905 28 H6 3.3003 3.7137 -0.0193 H 1 <0> 0.1476 29 H7 -0.2070 9.4325 0.0566 H 1 <0> 0.1164 30 H8 -2.2083 5.6279 0.0681 H 1 <0> 0.1209 31 H9 2.0524 9.4154 0.0256 H 1 <0> 0.3833 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 24 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 7 25 1 14 8 26 1 15 9 27 1 16 10 20 1 17 10 11 2 18 11 12 1 19 11 28 1 20 12 13 2 21 12 22 1 22 13 19 1 23 13 14 1 24 14 15 2 25 14 21 1 26 15 16 1 27 15 29 1 28 16 17 2 29 16 18 1 30 18 19 2 31 18 30 1 32 19 20 1 33 21 31 1 @MOLECULE ZINC02556397 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1198 1.5198 0.0759 C.3 1 <0> -0.1411 2 C2 0.0208 -0.0056 0.0110 C.3 1 <0> 0.1562 3 C3 0.8046 -0.6174 1.1739 C.3 1 <0> -0.1547 4 C4 0.2194 -0.1243 2.4988 C.3 1 <0> 0.1462 5 O1 0.9514 -0.6957 3.5849 O.3 1 <0> -0.7644 6 P1 0.6082 -0.3939 5.1287 P.3 1 <0> 2.2141 7 O2 -0.8758 -0.7266 5.4009 O.2 1 <0> -1.1142 8 O3 1.5438 -1.3014 6.0738 O.3 1 <0> -0.8967 9 O4 0.8651 1.0993 5.4309 O.3 1 <0> -1.1152 10 C5 0.6061 -0.4987 -1.3138 C.3 1 <0> -0.2086 11 C6 0.5145 -2.0017 -1.3750 C.2 1 <0> 0.4954 12 O5 -0.0681 -2.6132 -0.4957 O.co2 1 <0> -0.6858 13 O6 1.0229 -2.6061 -2.3038 O.co2 1 <0> -0.7084 14 O7 -1.3501 -0.3983 0.1017 O.3 1 <0> -0.5777 15 H1 1.1683 1.8144 0.1188 H 1 <0> 0.0607 16 H2 -0.3431 1.9520 -0.8113 H 1 <0> 0.0507 17 H3 -0.3955 1.8798 0.9665 H 1 <0> 0.0619 18 H4 0.7341 -1.7041 1.1277 H 1 <0> 0.1049 19 H5 1.8503 -0.3179 1.1048 H 1 <0> 0.0551 20 H6 0.2898 0.9624 2.5450 H 1 <0> 0.0407 21 H7 -0.8264 -0.4238 2.5679 H 1 <0> 0.0560 22 H8 0.0448 -0.0665 -2.1422 H 1 <0> 0.0623 23 H9 1.6505 -0.1951 -1.3851 H 1 <0> 0.0623 24 H10 -1.4884 -1.3547 0.0671 H 1 <0> 0.3913 25 H11 1.3911 -1.1714 7.0197 H 1 <0> 0.4088 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 14 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 5 1 12 4 20 1 13 4 21 1 14 5 6 1 15 6 7 2 16 6 8 1 17 6 9 1 18 8 25 1 19 10 11 1 20 10 22 1 21 10 23 1 22 11 12 2 23 11 13 1 24 14 24 1 @MOLECULE ZINC12495403 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1198 1.5198 0.0759 C.3 1 <0> -0.1407 2 C2 0.0208 -0.0056 0.0110 C.3 1 <0> 0.1555 3 C3 0.8046 -0.6174 1.1739 C.3 1 <0> -0.1551 4 C4 0.2194 -0.1243 2.4988 C.3 1 <0> 0.1446 5 O1 0.9514 -0.6957 3.5849 O.3 1 <0> -0.7763 6 P1 0.6082 -0.3939 5.1287 P.3 1 <0> 2.3028 7 O2 0.6208 1.1320 5.3702 O.2 1 <0> -1.1169 8 O3 -0.7906 -0.9570 5.4649 O.3 1 <0> -1.1132 9 O4 1.7097 -1.0954 6.0704 O.3 1 <0> -1.0902 10 P2 2.1190 -0.9397 7.6196 P.3 1 <0> 2.2806 11 O5 0.8420 -0.8996 8.4882 O.2 1 <0> -1.1167 12 O6 3.0301 -2.1911 8.0624 O.3 1 <0> -0.9083 13 O7 2.9147 0.3705 7.8129 O.3 1 <0> -1.1172 14 C5 0.6061 -0.4987 -1.3138 C.3 1 <0> -0.2067 15 C6 0.5145 -2.0017 -1.3750 C.2 1 <0> 0.4953 16 O8 -0.0681 -2.6132 -0.4957 O.co2 1 <0> -0.6817 17 O9 1.0229 -2.6061 -2.3038 O.co2 1 <0> -0.7141 18 O10 -1.3501 -0.3983 0.1017 O.3 1 <0> -0.5777 19 H1 1.1683 1.8144 0.1188 H 1 <0> 0.0607 20 H2 -0.3431 1.9520 -0.8113 H 1 <0> 0.0474 21 H3 -0.3955 1.8798 0.9665 H 1 <0> 0.0650 22 H4 0.7341 -1.7041 1.1277 H 1 <0> 0.1034 23 H5 1.8503 -0.3179 1.1048 H 1 <0> 0.0544 24 H6 0.2898 0.9624 2.5450 H 1 <0> 0.0409 25 H7 -0.8264 -0.4238 2.5679 H 1 <0> 0.0511 26 H8 0.0448 -0.0665 -2.1422 H 1 <0> 0.0596 27 H9 1.6505 -0.1951 -1.3851 H 1 <0> 0.0616 28 H10 -1.4884 -1.3547 0.0671 H 1 <0> 0.3903 29 H11 3.3142 -2.1635 8.9863 H 1 <0> 0.4017 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 14 1 7 2 18 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 6 1 15 6 7 2 16 6 8 1 17 6 9 1 18 9 10 1 19 10 11 2 20 10 12 1 21 10 13 1 22 12 29 1 23 14 15 1 24 14 26 1 25 14 27 1 26 15 16 2 27 15 17 1 28 18 28 1 @MOLECULE ZINC03869789 25 25 0 0 0 SMALL USER_CHARGES [2,3-dihydroxy-3-(3H-imidazol-4-yl)propoxy]phosphonic acid @ATOM 1 C1 1.7956 0.0722 1.8135 C.2 1 <0> 0.0092 2 C2 0.7309 -0.5033 1.2229 C.2 1 <0> 0.0501 3 N1 0.4417 -1.6320 1.9412 N.pl3 1 <0> -0.5072 4 H1 -0.2950 -2.2818 1.7542 H 1 <0> 0.4734 5 C3 1.3371 -1.7042 2.9496 C.cat 1 <0> 0.2908 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1347 7 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.1401 8 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0752 9 H3 0.6556 -1.5845 -1.3079 H 1 <0> 0.1154 10 C6 0.0531 0.1104 -2.4933 C.3 1 <0> 0.1063 11 O1 0.6455 -0.4396 -3.6717 O.3 1 <0> -0.7483 12 P1 0.1885 -0.0243 -5.1586 P.3 1 <0> 2.1225 13 O2 0.2798 1.4450 -5.3104 O.2 1 <0> -1.1591 14 O3 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5440 15 O4 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5208 16 H4 2.2836 0.9815 1.4949 H 1 <0> 0.2208 17 H5 1.3799 -2.4807 3.6990 H 1 <0> 0.2623 18 H6 -1.0126 -0.1179 -2.4819 H 1 <0> 0.0462 19 H7 0.1932 1.1914 -2.4868 H 1 <0> 0.0499 20 H8 2.2219 0.8558 -1.1639 H 1 <0> 0.3688 21 H9 0.8606 1.8301 0.0037 H 1 <0> 0.3800 22 O5 1.1519 -0.7359 -6.2345 O.3 1 <0> -1.1716 23 O6 -1.3311 -0.4959 -5.4044 O.3 1 <0> -1.1948 24 N2 2.1406 -0.6802 2.8680 N.pl3 1 <0> -0.4786 25 H10 2.9161 -0.4813 3.5108 H 1 <0> 0.4788 @BOND 1 1 2 2 2 1 16 1 3 1 24 1 4 2 3 1 5 2 6 1 6 3 4 1 7 3 5 1 8 5 17 1 9 5 24 2 10 6 7 1 11 6 8 1 12 6 15 1 13 8 9 1 14 8 10 1 15 8 14 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 12 1 20 12 13 2 21 12 22 1 22 12 23 1 23 14 20 1 24 15 21 1 25 24 25 1 @MOLECULE ZINC08215481 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2363 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4259 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1449 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5978 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5149 6 N2 4.0343 -0.5584 -0.0395 N.am 1 <0> -0.6577 7 H1 4.9994 -0.6547 -0.0489 H 1 <0> 0.4154 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6452 9 N3 1.9305 -1.5844 -0.0253 N.2 1 <0> -0.5631 10 C5 1.3128 -0.3975 -0.0126 C.2 1 <0> 0.3116 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4480 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.3047 13 H2 -0.9755 -1.7741 -0.5939 H 1 <0> 0.1208 14 C7 -1.5302 -1.2872 1.4560 C.3 1 <0> 0.0374 15 H3 -1.1590 -0.5447 2.1624 H 1 <0> 0.0839 16 C8 -3.0750 -1.3152 1.4617 C.3 1 <0> 0.0468 17 H4 -3.4675 -0.5864 2.1709 H 1 <0> 0.0935 18 C9 -3.4628 -0.9280 0.0174 C.3 1 <0> 0.0872 19 H5 -3.6249 -1.8221 -0.5846 H 1 <0> 0.1031 20 O2 -2.3294 -0.1850 -0.4847 O.3 1 <0> -0.3348 21 C10 -4.7182 -0.0535 0.0192 C.3 1 <0> 0.1429 22 O3 -5.1265 0.1966 -1.3272 O.3 1 <0> -0.7642 23 P1 -6.4157 1.0851 -1.7019 P.3 1 <0> 2.2971 24 O4 -7.6599 0.5155 -0.9845 O.2 1 <0> -1.1069 25 O5 -6.1842 2.5445 -1.2508 O.3 1 <0> -1.1033 26 O6 -6.6498 1.0464 -3.2943 O.3 1 <0> -1.0892 27 P2 -7.8804 1.4427 -4.2538 P.3 1 <0> 2.2773 28 O7 -8.4569 2.8073 -3.8149 O.2 1 <0> -1.1128 29 O8 -7.3639 1.5428 -5.7755 O.3 1 <0> -0.9093 30 O9 -8.9805 0.3625 -4.1534 O.3 1 <0> -1.1134 31 O10 -3.5509 -2.6252 1.7768 O.3 1 <0> -0.5324 32 O11 -1.0021 -2.5786 1.7653 O.3 1 <0> -0.5312 33 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8223 34 H6 -0.9084 1.9694 0.0254 H 1 <0> 0.2298 35 H7 -5.5183 -0.5675 0.5519 H 1 <0> 0.0800 36 H8 -4.5011 0.8928 0.5147 H 1 <0> 0.0634 37 H9 -3.2844 -2.9408 2.6511 H 1 <0> 0.3750 38 H10 -1.2005 -2.8800 2.6624 H 1 <0> 0.3780 39 H11 4.7979 -2.9845 -0.0598 H 1 <0> 0.4135 40 H12 3.2805 -3.7056 -0.0492 H 1 <0> 0.4286 41 H13 -8.0541 1.7785 -6.4104 H 1 <0> 0.4051 @BOND 1 1 11 1 2 1 2 2 3 1 34 1 4 2 3 1 5 3 10 2 6 3 4 1 7 4 5 2 8 4 6 am 9 6 7 1 10 6 8 1 11 8 9 2 12 8 33 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 20 1 18 12 14 1 19 14 15 1 20 14 16 1 21 14 32 1 22 16 17 1 23 16 18 1 24 16 31 1 25 18 19 1 26 18 20 1 27 18 21 1 28 21 22 1 29 21 35 1 30 21 36 1 31 22 23 1 32 23 24 2 33 23 25 1 34 23 26 1 35 26 27 1 36 27 28 2 37 27 29 1 38 27 30 1 39 29 41 1 40 31 37 1 41 32 38 1 42 33 39 1 43 33 40 1 @MOLECULE ZINC12495073 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0772 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2794 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1848 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5247 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6888 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.4971 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6592 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4303 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5595 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5276 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.2927 12 H2 -3.2193 -2.1584 0.1071 H 1 <0> 0.1166 13 C7 -2.4992 -3.6565 -1.3014 C.3 1 <0> -0.1885 14 C8 -3.1605 -4.9757 -0.8435 C.3 1 <0> 0.0814 15 H3 -2.5046 -5.8223 -1.0463 H 1 <0> 0.0878 16 C9 -3.3514 -4.7913 0.6783 C.3 1 <0> 0.0884 17 H4 -4.3537 -4.4206 0.8929 H 1 <0> 0.0966 18 O3 -2.3620 -3.8096 1.0602 O.3 1 <0> -0.3345 19 C10 -3.1055 -6.1124 1.4099 C.3 1 <0> 0.1422 20 O4 -3.3996 -5.9498 2.7988 O.3 1 <0> -0.7640 21 P1 -3.2516 -7.1409 3.8718 P.3 1 <0> 2.2887 22 O5 -4.0803 -8.3590 3.4066 O.2 1 <0> -1.1002 23 O6 -1.7651 -7.5446 3.9913 O.3 1 <0> -1.1098 24 O7 -3.7891 -6.6419 5.3051 O.3 1 <0> -1.0980 25 P2 -4.1964 -7.3925 6.6699 P.3 1 <0> 2.3535 26 O8 -4.9636 -8.6909 6.3345 O.2 1 <0> -1.1052 27 O9 -2.9196 -7.7401 7.4673 O.3 1 <0> -1.1155 28 O10 -5.1348 -6.4277 7.5535 O.3 1 <0> -1.0986 29 P3 -6.0992 -6.6606 8.8215 P.3 1 <0> 2.2759 30 O11 -5.3794 -7.5504 9.8594 O.2 1 <0> -1.1170 31 O12 -6.4595 -5.2408 9.4897 O.3 1 <0> -0.9090 32 O13 -7.3987 -7.3568 8.3592 O.3 1 <0> -1.1166 33 O14 -4.4217 -5.1546 -1.4911 O.3 1 <0> -0.5498 34 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0769 35 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0650 36 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0681 37 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1774 38 H9 -3.1353 -3.1397 -2.0199 H 1 <0> 0.0928 39 H10 -1.5163 -3.8510 -1.7306 H 1 <0> 0.0922 40 H11 -3.7492 -6.8855 0.9903 H 1 <0> 0.0749 41 H12 -2.0621 -6.4046 1.2913 H 1 <0> 0.0615 42 H13 -4.3640 -5.2163 -2.4544 H 1 <0> 0.3760 43 H14 -7.0389 -5.3049 10.2613 H 1 <0> 0.3996 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 37 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 38 1 21 13 39 1 22 14 15 1 23 14 16 1 24 14 33 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 40 1 30 19 41 1 31 20 21 1 32 21 22 2 33 21 23 1 34 21 24 1 35 24 25 1 36 25 26 2 37 25 27 1 38 25 28 1 39 28 29 1 40 29 30 2 41 29 31 1 42 29 32 1 43 31 43 1 44 33 42 1 @MOLECULE ZINC03683317 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1464 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1210 3 H1 -1.0218 -0.3777 0.0098 H 1 <0> 0.0955 4 C3 0.6974 -0.4850 -1.2449 C.ar 1 <0> -0.0812 5 C4 0.4189 0.1570 -2.4433 C.ar 1 <0> -0.1887 6 C5 1.0294 -0.2519 -3.6151 C.ar 1 <0> 0.1023 7 C6 1.9285 -1.3143 -3.5902 C.ar 1 <0> 0.0769 8 C7 2.2046 -1.9499 -2.3930 C.ar 1 <0> -0.1053 9 C8 1.5911 -1.5345 -1.2201 C.ar 1 <0> -0.1012 10 C9 1.9335 -2.2516 0.0608 C.3 1 <0> -0.1155 11 C10 0.8835 -1.9437 1.1286 C.3 1 <0> 0.0539 12 N1 0.7019 -0.4851 1.1973 N.3 1 <0> -0.6736 13 O1 2.5320 -1.7257 -4.7373 O.3 1 <0> -0.4859 14 O2 0.7522 0.3810 -4.7864 O.3 1 <0> -0.3075 15 C11 -0.1806 1.4622 -4.7347 C.3 1 <0> 0.0242 16 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0574 17 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0629 18 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0709 19 H5 -0.2793 0.9808 -2.4611 H 1 <0> 0.1359 20 H6 2.9016 -2.7746 -2.3713 H 1 <0> 0.1358 21 H7 1.9594 -3.3259 -0.1219 H 1 <0> 0.0819 22 H8 2.9120 -1.9217 0.4097 H 1 <0> 0.0779 23 H9 -0.0606 -2.4184 0.8614 H 1 <0> 0.0772 24 H10 1.2236 -2.3164 2.0947 H 1 <0> 0.0858 25 H11 3.3699 -1.2799 -4.9226 H 1 <0> 0.3873 26 H12 -1.1390 1.0979 -4.3648 H 1 <0> 0.0563 27 H13 0.1966 2.2359 -4.0660 H 1 <0> 0.0556 28 H14 -0.3110 1.8777 -5.7340 H 1 <0> 0.1029 29 H15 1.5873 -0.0151 1.3117 H 1 <0> 0.3437 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 19 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 13 1 16 8 9 ar 17 8 20 1 18 9 10 1 19 10 11 1 20 10 21 1 21 10 22 1 22 11 12 1 23 11 23 1 24 11 24 1 25 12 29 1 26 13 25 1 27 14 15 1 28 15 26 1 29 15 27 1 30 15 28 1 @MOLECULE ZINC12502220 20 21 0 0 0 SMALL USER_CHARGES 4,5,7-trihydroxynaphthalene-1,2-dione @ATOM 1 C1 -1.2560 3.1422 0.0319 C.ar 1 <0> -0.1662 2 C2 -1.2230 1.7465 0.0174 C.ar 1 <0> 0.3125 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.3248 4 C4 1.1861 1.7832 0.0003 C.ar 1 <0> 0.2919 5 C5 1.1677 3.1831 0.0080 C.ar 1 <0> -0.3471 6 C6 -0.0696 3.8605 0.0235 C.ar 1 <0> -0.0652 7 C7 -0.0771 5.3388 0.0315 C.2 1 <0> 0.4289 8 O1 -1.1220 5.9555 0.0452 O.2 1 <0> -0.4113 9 C8 1.2355 6.0549 0.0229 C.2 1 <0> 0.2150 10 O2 1.2686 7.2721 0.0287 O.3 1 <0> -0.4105 11 C9 2.4246 5.3198 0.0075 C.2 1 <0> -0.3819 12 C10 2.4211 3.9450 0.0006 C.2 1 <0> 0.4072 13 O3 3.5978 3.2812 -0.0137 O.2 1 <0> -0.6028 14 O4 2.3675 1.1189 -0.0150 O.3 1 <0> -0.5339 15 O5 -2.3841 1.0437 0.0191 O.3 1 <0> -0.6816 16 H1 -2.2030 3.6613 0.0434 H 1 <0> 0.1241 17 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1154 18 H3 3.3933 5.8409 0.0006 H 1 <0> 0.1424 19 H4 3.3138 1.6797 -0.0211 H 1 <0> 0.4294 20 H5 2.2358 7.7960 0.0223 H 1 <0> 0.4587 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 12 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 11 2 17 10 20 1 18 11 18 1 19 11 12 1 20 12 13 2 21 14 19 1 @MOLECULE ZINC00404262 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1731 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5082 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5458 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.7341 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.1250 6 C4 0.0131 -2.6387 -2.6221 C.3 1 <0> -0.0427 7 C5 0.0335 -4.1455 -2.6304 C.2 1 <0> 0.0008 8 C6 -0.8511 -4.9455 -3.2557 C.2 1 <0> -0.0488 9 N2 -0.4637 -6.2346 -3.0073 N.pl3 1 <0> -0.5702 10 C7 0.6449 -6.1775 -2.2383 C.2 1 <0> 0.1889 11 N3 0.9393 -4.9248 -2.0211 N.2 1 <0> -0.4877 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0940 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0796 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0931 15 H4 -0.0145 -0.1822 -2.0061 H 1 <0> 0.4005 16 H5 0.9196 -2.4904 -0.6735 H 1 <0> 0.0764 17 H6 -0.8601 -2.5146 -0.6566 H 1 <0> 0.0653 18 H7 -0.8866 -2.2847 -3.1255 H 1 <0> 0.0807 19 H8 0.8931 -2.2605 -3.1423 H 1 <0> 0.0813 20 H9 -1.7027 -4.6305 -3.8404 H 1 <0> 0.1772 21 H10 1.1986 -7.0276 -1.8679 H 1 <0> 0.2096 22 H11 -0.9034 -7.0390 -3.3244 H 1 <0> 0.4221 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 16 1 11 5 17 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 11 1 16 7 8 2 17 8 9 1 18 8 20 1 19 9 10 1 20 9 22 1 21 10 11 2 22 10 21 1 @MOLECULE ZINC38665036 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0814 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0542 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1432 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0581 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.0914 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1922 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0767 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1225 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0542 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0334 11 O1 2.0915 1.1545 -1.1786 O.3 1 <0> -0.5677 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.4970 13 O3 0.6664 5.0675 1.2722 O.3 1 <0> -0.7299 14 P1 1.3407 5.9472 2.4399 P.3 1 <0> 2.1975 15 O4 2.8247 5.5462 2.5951 O.2 1 <0> -1.1132 16 O5 1.2437 7.5086 2.0596 O.3 1 <0> -0.8937 17 O6 0.5970 5.6939 3.7703 O.3 1 <0> -1.1004 18 O7 -1.4407 3.5824 0.1175 O.3 1 <0> -0.5147 19 O8 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7359 20 P2 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1252 21 O9 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.1913 22 O10 -2.6767 0.9397 3.7946 O.3 1 <0> -1.1828 23 O11 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.1709 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5008 25 H5 -1.2598 3.4606 2.1720 H 1 <0> 0.0646 26 H6 1.9499 1.2543 0.8802 H 1 <0> 0.0699 27 H7 2.1422 0.1915 -1.2503 H 1 <0> 0.3745 28 H8 1.1102 3.3433 -1.9887 H 1 <0> 0.3468 29 H9 -2.3589 3.2850 0.0586 H 1 <0> 0.3647 30 H10 -0.3044 1.2838 -1.9862 H 1 <0> 0.3412 31 H11 1.6312 8.0991 2.7201 H 1 <0> 0.4062 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 16 31 1 26 18 29 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 24 30 1 @MOLECULE ZINC38665038 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0750 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0680 3 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.1454 4 H2 -1.7753 1.2154 -1.2238 H 1 <0> 0.0573 5 C3 -0.0366 1.0992 -2.4903 C.3 1 <0> 0.0854 6 C4 1.3988 1.6288 -2.5012 C.3 1 <0> 0.1994 7 H3 1.3840 2.7187 -2.4952 H 1 <0> 0.0993 8 C5 2.1388 1.1220 -1.2617 C.3 1 <0> 0.1188 9 H4 3.1614 1.4993 -1.2694 H 1 <0> 0.0607 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0440 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5750 12 O2 2.1582 -0.3069 -1.2695 O.3 1 <0> -0.5216 13 O3 2.0677 1.1680 -3.6769 O.3 1 <0> -0.7370 14 P1 2.6821 2.1632 -4.7832 P.3 1 <0> 2.1911 15 O4 3.6584 3.1491 -4.1035 O.2 1 <0> -1.1090 16 O5 3.4713 1.3077 -5.8956 O.3 1 <0> -0.8954 17 O6 1.5383 2.9534 -5.4571 O.3 1 <0> -1.0955 18 O7 -0.0172 -0.3296 -2.4982 O.3 1 <0> -0.5328 19 O8 -0.7721 3.0215 -1.2237 O.3 1 <0> -0.7356 20 P2 -2.1340 3.8799 -1.2060 P.3 1 <0> 2.1321 21 O9 -3.0391 3.4481 -2.4097 O.2 1 <0> -1.1920 22 O10 -2.8959 3.6230 0.1386 O.3 1 <0> -1.1814 23 O11 -1.7925 5.4039 -1.3298 O.3 1 <0> -1.1716 24 O12 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5224 25 H5 -0.5637 1.4603 -3.3734 H 1 <0> 0.0783 26 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0890 27 H7 1.7144 1.4174 1.9914 H 1 <0> 0.3712 28 H8 2.6125 -0.6982 -0.5109 H 1 <0> 0.3513 29 H9 -0.8951 -0.7349 -2.4920 H 1 <0> 0.3538 30 H10 -0.2663 1.2624 2.0094 H 1 <0> 0.3433 31 H11 3.8686 1.8439 -6.5954 H 1 <0> 0.4058 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 19 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 26 1 19 11 27 1 20 12 28 1 21 13 14 1 22 14 15 2 23 14 16 1 24 14 17 1 25 16 31 1 26 18 29 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 24 30 1 @MOLECULE ZINC13541556 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0596 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0704 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0677 4 H2 -1.7514 1.2020 1.2746 H 1 <0> 0.0749 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1856 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.0644 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0756 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.0637 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0663 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.2000 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.7449 12 P1 2.7060 2.1498 -2.2849 P.3 1 <0> 2.2067 13 O2 3.6823 3.1357 -1.6052 O.2 1 <0> -1.1036 14 O3 3.4951 1.2943 -3.3973 O.3 1 <0> -0.9004 15 O4 1.5621 2.9400 -2.9588 O.3 1 <0> -1.1016 16 O5 3.5033 1.6032 1.2265 O.3 1 <0> -0.5360 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.5205 18 O7 -0.6577 1.5332 3.6820 O.3 1 <0> -0.7299 19 P2 -1.2722 0.5380 4.7884 P.3 1 <0> 2.1307 20 O8 -2.2621 -0.4618 4.0992 O.2 1 <0> -1.1955 21 O9 -0.1122 -0.2633 5.4717 O.3 1 <0> -1.1787 22 O10 -2.0401 1.3705 5.8708 O.3 1 <0> -1.1748 23 O11 -0.7482 3.0081 1.2747 O.3 1 <0> -0.5384 24 O12 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5349 25 H5 0.0259 -0.0175 2.5003 H 1 <0> 0.0622 26 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0801 27 H7 4.0325 1.3208 1.9851 H 1 <0> 0.3629 28 H8 3.0559 1.4261 3.7121 H 1 <0> 0.3504 29 H9 -1.2025 3.3994 0.5160 H 1 <0> 0.3660 30 H10 -1.6221 1.2617 -1.2086 H 1 <0> 0.3663 31 H11 3.8924 1.8304 -4.0971 H 1 <0> 0.4056 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 24 1 5 3 4 1 6 3 5 1 7 3 23 1 8 5 6 1 9 5 18 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 11 12 1 20 12 13 2 21 12 14 1 22 12 15 1 23 14 31 1 24 16 27 1 25 17 28 1 26 18 19 1 27 19 20 2 28 19 21 1 29 19 22 1 30 23 29 1 31 24 30 1 @MOLECULE ZINC62227651 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1937 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0109 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1686 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0083 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1721 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1693 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0048 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1553 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0047 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0674 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5597 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.6883 13 P1 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1814 14 O3 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1991 15 O4 2.5510 3.7764 -2.9734 O.3 1 <0> -1.2417 16 O5 0.3275 4.9942 -3.3175 O.3 1 <0> -1.2027 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7062 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2074 19 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2093 20 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2478 21 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.2170 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7293 23 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2098 24 O11 -2.4707 5.7595 1.5419 O.2 1 <0> -1.2172 25 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2134 26 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.2328 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7063 28 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.2095 29 O15 -1.7276 -1.1170 2.6052 O.2 1 <0> -1.2516 30 O16 -2.6768 0.9397 3.7946 O.3 1 <0> -1.2053 31 O17 -4.0998 -0.3162 2.0791 O.3 1 <0> -1.2180 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.6894 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1782 34 O19 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2420 35 O20 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.1942 36 O21 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2022 37 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0572 38 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0408 39 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3341 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 @MOLECULE ZINC08215517 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0612 1.5261 0.0180 C.3 1 <0> -0.1129 2 C2 0.1731 0.0235 -0.0084 C.2 1 <0> 0.0346 3 C3 0.2013 -0.6658 -1.1777 C.2 1 <0> -0.1130 4 S1 0.3393 -2.3392 -0.5700 S.3 1 <0> 0.4160 5 C4 0.3461 -1.9874 1.0759 C.2 1 <0> -0.0232 6 N1 0.2536 -0.6812 1.1026 N.pl3 1 <0> -0.3561 7 C5 0.2335 0.0104 2.3939 C.3 1 <0> 0.1209 8 C6 0.4731 -0.9844 3.5003 C.ar 1 <0> -0.3421 9 C7 -0.5850 -1.5588 4.1772 C.ar 1 <0> 0.2213 10 N2 -0.3371 -2.4299 5.1450 N.ar 1 <0> -0.5556 11 C8 0.8993 -2.7529 5.4674 C.ar 1 <0> 0.3923 12 N3 1.9381 -2.2294 4.8489 N.ar 1 <0> -0.5717 13 C9 1.7701 -1.3528 3.8629 C.ar 1 <0> 0.4721 14 N4 2.8646 -0.8091 3.2104 N.pl3 1 <0> -0.8249 15 C10 1.1312 -3.7483 6.5749 C.3 1 <0> -0.0956 16 C11 0.1347 -0.1592 -2.5954 C.3 1 <0> -0.0590 17 C12 1.5503 0.1203 -3.1042 C.3 1 <0> 0.1371 18 O1 1.4871 0.6007 -4.4485 O.3 1 <0> -0.7634 19 P1 2.7945 0.9967 -5.3006 P.3 1 <0> 2.2913 20 O2 3.6214 2.0421 -4.5192 O.2 1 <0> -1.1010 21 O3 3.6540 -0.2645 -5.5410 O.3 1 <0> -1.0987 22 O4 2.3447 1.6175 -6.7163 O.3 1 <0> -1.0885 23 P2 3.1024 2.4621 -7.8586 P.3 1 <0> 2.2745 24 O5 4.4818 1.8255 -8.1402 O.2 1 <0> -1.1102 25 O6 2.2217 2.4525 -9.2063 O.3 1 <0> -0.9099 26 O7 3.2954 3.9183 -7.3797 O.3 1 <0> -1.1105 27 H1 1.0569 1.9633 0.0927 H 1 <0> 0.1105 28 H2 -0.4192 1.8708 -0.8977 H 1 <0> 0.1167 29 H3 -0.5349 1.8310 0.8780 H 1 <0> 0.0896 30 H4 0.4143 -2.6723 1.9082 H 1 <0> 0.2454 31 H5 1.0158 0.7692 2.4119 H 1 <0> 0.1253 32 H6 -0.7370 0.4856 2.5365 H 1 <0> 0.1357 33 H7 -1.6021 -1.3009 3.9213 H 1 <0> 0.1734 34 H8 2.7333 -0.1671 2.4953 H 1 <0> 0.4120 35 H9 3.7623 -1.0706 3.4686 H 1 <0> 0.4210 36 H10 1.1654 -4.7547 6.1576 H 1 <0> 0.0959 37 H11 2.0772 -3.5277 7.0694 H 1 <0> 0.0921 38 H12 0.3188 -3.6825 7.2986 H 1 <0> 0.0942 39 H13 -0.3369 -0.9111 -3.2281 H 1 <0> 0.1141 40 H14 -0.4504 0.7600 -2.6257 H 1 <0> 0.1226 41 H15 2.0219 0.8722 -2.4715 H 1 <0> 0.0623 42 H16 2.1354 -0.7988 -3.0739 H 1 <0> 0.0570 43 H17 2.6184 2.9435 -9.9388 H 1 <0> 0.4083 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 5 6 2 11 5 30 1 12 6 7 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 33 1 20 10 11 ar 21 11 12 ar 22 11 15 1 23 12 13 ar 24 13 14 1 25 14 34 1 26 14 35 1 27 15 36 1 28 15 37 1 29 15 38 1 30 16 17 1 31 16 39 1 32 16 40 1 33 17 18 1 34 17 41 1 35 17 42 1 36 18 19 1 37 19 20 2 38 19 21 1 39 19 22 1 40 22 23 1 41 23 24 2 42 23 25 1 43 23 26 1 44 25 43 1 @MOLECULE ZINC00287668 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.6375 2 S1 0.0021 -0.0041 0.0020 S.o2 1 <0> 2.5546 3 O1 0.8352 -0.4880 1.0465 O.2 1 <0> -1.0075 4 O2 -1.3147 -0.5105 -0.1678 O.2 1 <0> -1.0075 5 N1 0.7947 -0.4113 -1.3938 N.2 1 <0> -1.1094 6 C2 0.9916 -1.7530 -1.7176 C.ar 1 <0> 0.2936 7 C3 0.5239 -2.7447 -0.8828 C.ar 1 <0> -0.2376 8 C4 0.7134 -4.0875 -1.1946 C.ar 1 <0> -0.0126 9 C5 1.3653 -4.4578 -2.3317 C.ar 1 <0> -0.1953 10 C6 1.8569 -3.4771 -3.2081 C.ar 1 <0> -0.0313 11 C7 1.6669 -2.1064 -2.9066 C.ar 1 <0> 0.0759 12 N2 2.1287 -1.1710 -3.7407 N.ar 1 <0> -0.3965 13 C8 2.7561 -1.4927 -4.8458 C.ar 1 <0> 0.1372 14 C9 2.9724 -2.8214 -5.2052 C.ar 1 <0> -0.1672 15 C10 2.5356 -3.8272 -4.3911 C.ar 1 <0> 0.0059 16 H1 1.0001 2.1870 0.0043 H 1 <0> 0.1211 17 H2 -0.5497 2.1708 -0.8711 H 1 <0> 0.1211 18 H3 -0.5327 2.1613 0.9088 H 1 <0> 0.1161 19 H4 0.0040 -2.4763 0.0250 H 1 <0> 0.1283 20 H5 0.3382 -4.8473 -0.5250 H 1 <0> 0.1319 21 H6 1.5043 -5.5045 -2.5588 H 1 <0> 0.1389 22 H7 3.1145 -0.7073 -5.4948 H 1 <0> 0.1947 23 H8 3.4928 -3.0555 -6.1222 H 1 <0> 0.1695 24 H9 2.6945 -4.8626 -4.6541 H 1 <0> 0.1630 25 H10 1.9968 -0.2347 -3.5245 H 1 <0> 0.4505 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 7 19 1 13 8 9 ar 14 8 20 1 15 9 10 ar 16 9 21 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 12 13 ar 21 12 25 1 22 13 14 ar 23 13 22 1 24 14 15 ar 25 14 23 1 26 15 24 1 @MOLECULE ZINC00287668 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0398 1.7009 0.2017 C.3 1 <0> -0.6680 2 S1 0.0420 -0.1067 0.0495 S.o2 1 <0> 2.6081 3 O1 0.8949 -0.6795 1.0312 O.2 1 <0> -0.9472 4 O2 -1.2846 -0.5848 -0.1254 O.2 1 <0> -0.9463 5 N1 0.7947 -0.4113 -1.3938 N.pl3 1 <0> -1.0411 6 C2 2.1072 0.0122 -1.5986 C.ar 1 <0> 0.1781 7 C3 3.0117 -0.0024 -0.5590 C.ar 1 <0> -0.1646 8 C4 4.3247 0.4172 -0.7502 C.ar 1 <0> -0.0844 9 C5 4.7509 0.8530 -1.9682 C.ar 1 <0> -0.1125 10 C6 3.8595 0.8830 -3.0526 C.ar 1 <0> -0.0835 11 C7 2.5215 0.4540 -2.8744 C.ar 1 <0> 0.1100 12 N2 1.6724 0.4763 -3.9051 N.ar 1 <0> -0.4718 13 C8 2.0510 0.8852 -5.0916 C.ar 1 <0> 0.1309 14 C9 3.3532 1.3156 -5.3372 C.ar 1 <0> -0.1689 15 C10 4.2689 1.3286 -4.3240 C.ar 1 <0> -0.0579 16 H1 1.0664 2.0672 0.1972 H 1 <0> 0.1297 17 H2 -0.5048 2.1355 -0.6366 H 1 <0> 0.1324 18 H3 -0.4437 1.9862 1.1361 H 1 <0> 0.1361 19 H4 2.6976 -0.3434 0.4164 H 1 <0> 0.1693 20 H5 5.0157 0.3972 0.0795 H 1 <0> 0.1376 21 H6 5.7732 1.1756 -2.0996 H 1 <0> 0.1345 22 H7 1.3349 0.8882 -5.9001 H 1 <0> 0.1623 23 H8 3.6358 1.6469 -6.3255 H 1 <0> 0.1406 24 H9 5.2826 1.6589 -4.4964 H 1 <0> 0.1427 25 H10 0.3224 -0.8843 -2.0967 H 1 <0> 0.4342 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 6 1 9 5 25 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 19 1 14 8 9 ar 15 8 20 1 16 9 10 ar 17 9 21 1 18 10 15 ar 19 10 11 ar 20 11 12 ar 21 12 13 ar 22 13 14 ar 23 13 22 1 24 14 15 ar 25 14 23 1 26 15 24 1 @MOLECULE ZINC62227651 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1997 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0298 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1606 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0275 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1723 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1647 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0115 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1493 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0169 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0712 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5554 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.7017 13 P1 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1717 14 O3 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1892 15 O4 2.5509 3.7764 -2.9734 O.3 1 <0> -1.2365 16 O5 0.3275 4.9942 -3.3175 O.3 1 <0> -1.2046 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7036 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2017 19 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2054 20 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2439 21 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.2124 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7233 23 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2066 24 O11 -2.4707 5.7595 1.5419 O.2 1 <0> -1.2144 25 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2141 26 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.2263 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7129 28 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.1990 29 O15 -1.7276 -1.1169 2.6053 O.2 1 <0> -1.2454 30 O16 -2.6768 0.9397 3.7946 O.3 1 <0> -1.1965 31 O17 -4.0998 -0.3163 2.0791 O.3 1 <0> -1.2129 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.6892 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2169 34 O19 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1521 35 O20 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.1006 36 O21 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8718 37 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0523 38 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0445 39 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3473 40 H8 -2.3209 0.9185 -4.1816 H 1 <0> 0.3685 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 40 36 40 1 @MOLECULE ZINC14419848 16 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3134 0.0093 C.ar 1 <0> 0.3611 2 N1 1.0897 2.0326 0.0026 N.ar 1 <0> -0.5672 3 C2 2.2864 1.4490 -0.0120 C.ar 1 <0> 0.4719 4 C3 2.3488 0.0561 -0.0201 C.ar 1 <0> -0.0868 5 C4 1.1545 -0.6657 -0.0126 C.ar 1 <0> 0.3724 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5473 7 N3 1.4961 -2.0059 -0.0223 N.am 1 <0> -0.6175 8 C5 2.8390 -2.1069 -0.0353 C.2 1 <0> 0.6915 9 O1 3.4642 -3.1508 -0.0462 O.2 1 <0> -0.5406 10 N4 3.3844 -0.8745 -0.0343 N.am 1 <0> -0.6250 11 N5 3.4462 2.2104 -0.0195 N.pl3 1 <0> -0.8315 12 H1 -0.9685 1.8219 0.0257 H 1 <0> 0.2125 13 H2 3.3907 3.1788 -0.0140 H 1 <0> 0.4158 14 H3 4.3126 1.7743 -0.0301 H 1 <0> 0.4108 15 H4 4.3328 -0.6712 -0.0418 H 1 <0> 0.4361 16 H5 0.8726 -2.7490 -0.0197 H 1 <0> 0.4438 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 10 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 am 12 7 16 1 13 8 9 2 14 8 10 am 15 10 15 1 16 11 13 1 17 11 14 1 @MOLECULE ZINC62227651 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1937 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0152 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1720 4 H2 -0.2017 1.2182 2.1499 H 1 <0> 0.0281 5 C3 -0.7496 3.1091 1.2752 C.3 1 <0> 0.1666 6 C4 0.6858 3.6387 1.2644 C.3 1 <0> 0.1711 7 H3 1.2130 3.2776 2.1474 H 1 <0> 0.0088 8 C5 1.4019 3.1452 0.0056 C.3 1 <0> 0.1488 9 H4 2.4245 3.5225 -0.0022 H 1 <0> 0.0137 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0674 11 O1 2.1138 1.1420 1.1549 O.3 1 <0> -0.5659 12 O2 0.7108 3.6186 -1.1521 O.3 1 <0> -0.6894 13 P1 1.3994 4.5629 -2.2595 P.3 1 <0> 2.1760 14 O3 1.9898 5.8371 -1.5650 O.2 1 <0> -1.1950 15 O4 2.5510 3.7764 -2.9734 O.3 1 <0> -1.2378 16 O5 0.3275 4.9942 -3.3175 O.3 1 <0> -1.1994 17 O6 0.6664 5.0675 1.2722 O.3 1 <0> -0.7017 18 P2 1.3407 5.9472 2.4399 P.3 1 <0> 2.2033 19 O7 0.7617 5.5055 3.8271 O.2 1 <0> -1.2084 20 O8 2.8921 5.7292 2.4283 O.3 1 <0> -1.2431 21 O9 1.0246 7.4629 2.2007 O.3 1 <0> -1.2119 22 O10 -1.4185 3.5699 2.4509 O.3 1 <0> -0.7325 23 P3 -2.7450 4.4811 2.4049 P.3 1 <0> 2.2025 24 O11 -2.4707 5.7596 1.5419 O.2 1 <0> -1.2062 25 O12 -3.9189 3.6626 1.7673 O.3 1 <0> -1.2212 26 O13 -3.1363 4.9078 3.8607 O.3 1 <0> -1.2245 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7041 28 P4 -2.6473 0.1414 2.4468 P.3 1 <0> 2.2358 29 O15 -1.7404 -1.0996 2.6030 O.2 1 <0> -1.1587 30 O16 -2.6763 0.9287 3.7759 O.3 1 <0> -1.1101 31 O17 -4.1400 -0.3289 2.0690 O.3 1 <0> -0.8733 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.6877 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1790 34 O19 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2341 35 O20 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.2060 36 O21 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.1940 37 H5 -1.2768 3.4701 0.3922 H 1 <0> 0.0669 38 H6 1.9329 1.2639 -0.8996 H 1 <0> 0.0501 39 H7 3.0320 1.4395 1.2138 H 1 <0> 0.3442 40 H8 -4.5514 -0.9014 2.7308 H 1 <0> 0.3615 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 40 1 37 32 33 1 38 33 34 2 39 33 35 1 40 33 36 1 @MOLECULE ZINC24532949 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1831 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0566 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1636 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0091 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1574 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1638 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0087 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1428 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0604 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0904 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5326 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7534 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1801 14 O3 4.7163 -0.3578 2.4144 O.2 1 <0> -1.1880 15 O4 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.2240 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2182 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.7031 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.2041 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2170 20 O8 1.6267 2.9058 5.4722 O.3 1 <0> -1.2339 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2139 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7309 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1781 24 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.2019 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.2000 26 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.2253 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7007 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2053 29 O15 -3.2594 3.0327 2.5088 O.2 1 <0> -1.2391 30 O16 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.2113 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2131 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7467 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1918 34 O19 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2240 35 O20 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.1907 36 O21 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2276 37 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0372 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0234 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3396 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 @MOLECULE ZINC24532949 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1875 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0728 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1605 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0199 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1547 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1611 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0117 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1408 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0639 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0889 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5462 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7488 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1744 14 O3 4.7163 -0.3579 2.4144 O.2 1 <0> -1.1830 15 O4 4.8254 -0.1655 -0.1343 O.3 1 <0> -1.2229 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2123 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.6989 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1994 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2142 20 O8 1.6267 2.9058 5.4721 O.3 1 <0> -1.2307 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2091 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7320 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1714 24 O11 -0.0160 -0.8219 5.0498 O.2 1 <0> -1.1962 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.1976 26 O13 -0.3101 -2.7617 3.4079 O.3 1 <0> -1.2210 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7050 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.1996 29 O15 -3.2593 3.0327 2.5088 O.2 1 <0> -1.2286 30 O16 -3.4171 2.8677 -0.0394 O.3 1 <0> -1.2195 31 O17 -4.6570 1.1806 1.4309 O.3 1 <0> -1.2055 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7392 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.2017 34 O19 -0.2476 -0.3829 -2.7799 O.2 1 <0> -1.1230 35 O20 -2.4824 -0.2452 -1.6170 O.3 1 <0> -1.0888 36 O21 -1.9218 1.4470 -3.4770 O.3 1 <0> -0.8927 37 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0466 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0338 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3540 40 H8 -2.3209 0.9185 -4.1816 H 1 <0> 0.3724 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 32 33 1 37 33 34 2 38 33 35 1 39 33 36 1 40 36 40 1 @MOLECULE ZINC24532949 40 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1795 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0657 3 C2 -0.7288 1.5792 1.2668 C.3 1 <0> 0.1684 4 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.0291 5 C3 0.0111 1.0724 2.5063 C.3 1 <0> 0.1537 6 C4 1.4465 1.6020 2.4955 C.3 1 <0> 0.1632 7 H3 1.4318 2.6919 2.5015 H 1 <0> 0.0129 8 C5 2.1627 1.1086 1.2367 C.3 1 <0> 0.1382 9 H4 2.1775 0.0187 1.2307 H 1 <0> 0.0629 10 C6 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0917 11 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5316 12 O2 3.5033 1.6032 1.2265 O.3 1 <0> -0.7490 13 P1 4.7932 0.6399 1.2090 P.3 1 <0> 2.1748 14 O3 4.7163 -0.3578 2.4144 O.2 1 <0> -1.1849 15 O4 4.8253 -0.1655 -0.1343 O.3 1 <0> -1.2208 16 O5 6.0933 1.5058 1.3300 O.3 1 <0> -1.2131 17 O6 2.1377 1.1286 3.6532 O.3 1 <0> -0.6988 18 P2 2.7732 2.1120 4.7582 P.3 1 <0> 2.1992 19 O7 3.7499 3.1192 4.0610 O.2 1 <0> -1.2122 20 O8 1.6267 2.9058 5.4722 O.3 1 <0> -1.2327 21 O9 3.5616 1.2680 5.8168 O.3 1 <0> -1.2083 22 O10 0.0305 -0.3564 2.4985 O.3 1 <0> -0.7282 23 P3 -0.6215 -1.2487 3.6693 P.3 1 <0> 2.1775 24 O11 -0.0159 -0.8219 5.0498 O.2 1 <0> -1.1937 25 O12 -2.1727 -1.0307 3.6897 O.3 1 <0> -1.2113 26 O13 -0.3101 -2.7617 3.4078 O.3 1 <0> -1.2168 27 O14 -2.0695 1.0846 1.2770 O.3 1 <0> -0.7008 28 P4 -3.3594 2.0479 1.2944 P.3 1 <0> 2.2370 29 O15 -3.2607 3.0190 2.4920 O.2 1 <0> -1.1461 30 O16 -3.4163 2.8564 -0.0209 O.3 1 <0> -1.1182 31 O17 -4.6929 1.1566 1.4347 O.3 1 <0> -0.8729 32 O18 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.7499 33 P5 -1.3394 0.5758 -2.2547 P.3 1 <0> 2.1867 34 O19 -0.2323 -0.3964 -2.7872 O.2 1 <0> -1.2136 35 O20 -2.4984 -0.2567 -1.6081 O.3 1 <0> -1.1993 36 O21 -1.9061 1.4236 -3.4441 O.3 1 <0> -1.2202 37 H5 -0.4990 1.4239 3.4031 H 1 <0> 0.0419 38 H6 1.4079 2.7053 0.0031 H 1 <0> 0.0274 39 H7 3.0085 1.4528 -1.2518 H 1 <0> 0.3486 40 H8 -5.5107 1.6724 1.4519 H 1 <0> 0.3642 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 1 32 1 5 3 4 1 6 3 5 1 7 3 27 1 8 5 6 1 9 5 22 1 10 5 37 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 38 1 19 11 39 1 20 12 13 1 21 13 14 2 22 13 15 1 23 13 16 1 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 22 23 1 29 23 24 2 30 23 25 1 31 23 26 1 32 27 28 1 33 28 29 2 34 28 30 1 35 28 31 1 36 31 40 1 37 32 33 1 38 33 34 2 39 33 35 1 40 33 36 1 @MOLECULE ZINC12494889 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3495 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5985 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5030 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1007 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.2959 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5489 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4614 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2874 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4759 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.2614 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1196 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0627 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0814 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.1561 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0964 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0682 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.1031 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3445 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1347 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7541 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1779 22 O3 1.8172 -9.6597 0.9990 O.2 1 <0> -1.0468 23 O4 3.8887 -8.2411 1.2481 O.3 1 <0> -1.0670 24 O5 2.3882 -8.6541 3.3012 O.3 1 <0> -1.0796 25 S1 3.1668 -9.8739 3.7725 S.o2 1 <0> 2.7766 26 O6 2.7466 -10.1412 5.1393 O.2 1 <0> -1.1046 27 O7 2.8241 -10.9664 2.8752 O.2 1 <0> -1.0557 28 O8 4.5781 -9.5299 3.6953 O.3 1 <0> -1.0806 29 O9 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.7233 30 P2 -1.5587 -6.4302 -3.0188 P.3 1 <0> 2.1950 31 O10 -0.6986 -7.7111 -2.9383 O.2 1 <0> -1.0900 32 O11 -3.1184 -6.8279 -2.9827 O.3 1 <0> -0.8941 33 O12 -1.2481 -5.6831 -4.3350 O.3 1 <0> -1.1028 34 O13 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5139 35 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8240 36 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2010 37 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2323 38 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0997 39 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0641 40 H9 -1.1245 -1.9640 -1.7253 H 1 <0> 0.3676 41 H10 3.3774 3.1975 -0.0138 H 1 <0> 0.4046 42 H11 4.3085 1.7992 -0.0299 H 1 <0> 0.4178 43 H12 -3.3945 -7.4032 -3.7093 H 1 <0> 0.4103 @BOND 1 1 6 ar 2 1 2 ar 3 1 36 1 4 2 3 ar 5 3 4 ar 6 3 35 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 37 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 34 1 21 14 15 1 22 14 16 1 23 14 29 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 38 1 29 19 39 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 24 25 1 35 25 26 2 36 25 27 2 37 25 28 1 38 29 30 1 39 30 31 2 40 30 32 1 41 30 33 1 42 32 43 1 43 34 40 1 44 35 41 1 45 35 42 1 @MOLECULE ZINC04027288 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1476 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1218 3 H1 -1.0218 -0.3777 0.0098 H 1 <0> 0.0962 4 C3 0.6974 -0.4850 -1.2449 C.ar 1 <0> -0.1054 5 C4 0.4189 0.1570 -2.4433 C.ar 1 <0> -0.1227 6 C5 1.0294 -0.2519 -3.6151 C.ar 1 <0> 0.0790 7 C6 1.9285 -1.3143 -3.5902 C.ar 1 <0> 0.0821 8 C7 2.2046 -1.9499 -2.3930 C.ar 1 <0> -0.1296 9 C8 1.5911 -1.5345 -1.2201 C.ar 1 <0> -0.0715 10 C9 1.9335 -2.2516 0.0608 C.3 1 <0> -0.1200 11 C10 0.8835 -1.9437 1.1286 C.3 1 <0> 0.0537 12 N1 0.7019 -0.4851 1.1973 N.3 1 <0> -0.6735 13 O1 2.5320 -1.7257 -4.7373 O.3 1 <0> -0.4875 14 O2 0.7522 0.3810 -4.7864 O.3 1 <0> -0.4872 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0569 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0658 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0711 18 H5 -0.2793 0.9808 -2.4611 H 1 <0> 0.1369 19 H6 2.9016 -2.7746 -2.3713 H 1 <0> 0.1331 20 H7 1.9594 -3.3259 -0.1219 H 1 <0> 0.0841 21 H8 2.9120 -1.9217 0.4097 H 1 <0> 0.0806 22 H9 -0.0606 -2.4184 0.8614 H 1 <0> 0.0780 23 H10 1.2236 -2.3164 2.0947 H 1 <0> 0.0868 24 H11 3.3699 -1.2799 -4.9226 H 1 <0> 0.3879 25 H12 1.3350 1.1288 -4.9769 H 1 <0> 0.3876 26 H13 1.5873 -0.0151 1.3117 H 1 <0> 0.3436 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 13 1 16 8 9 ar 17 8 19 1 18 9 10 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 26 1 26 13 24 1 27 14 25 1 @MOLECULE ZINC03869916 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1508 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0794 3 H1 0.5949 -0.3741 -0.8345 H 1 <0> 0.0853 4 C3 -1.4399 -0.5691 -0.0587 C.3 1 <0> 0.0415 5 H2 -2.1215 0.0393 0.5358 H 1 <0> 0.0936 6 C4 -1.2643 -1.9740 0.5675 C.3 1 <0> 0.0667 7 H3 -1.1669 -2.7297 -0.2120 H 1 <0> 0.0903 8 C5 0.0409 -1.8652 1.3794 C.3 1 <0> 0.2734 9 O1 0.5144 -0.5125 1.2525 O.3 1 <0> -0.3306 10 C6 -0.2328 -2.1866 2.8500 C.3 1 <0> 0.1349 11 O2 0.9825 -2.0832 3.5944 O.3 1 <0> -0.7548 12 P1 1.0661 -2.3551 5.1791 P.3 1 <0> 2.1371 13 O3 0.0328 -1.4406 5.9210 O.2 1 <0> -1.1897 14 O4 0.7353 -3.8588 5.4691 O.3 1 <0> -1.1927 15 O5 2.5114 -2.0306 5.6892 O.3 1 <0> -1.1704 16 O6 1.0160 -2.7688 0.8552 O.3 1 <0> -0.5707 17 O7 -2.3657 -2.2808 1.4248 O.3 1 <0> -0.5353 18 O8 -1.8934 -0.6656 -1.4104 O.3 1 <0> -0.5485 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7519 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.2182 21 O10 0.9875 4.2709 1.2089 O.2 1 <0> -1.1098 22 O11 3.2718 3.7797 0.1234 O.3 1 <0> -0.8931 23 O12 1.1780 4.2359 -1.3067 O.3 1 <0> -1.1151 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0655 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0648 26 H6 -0.9629 -1.4809 3.2463 H 1 <0> 0.0547 27 H7 -0.6249 -3.2002 2.9335 H 1 <0> 0.0535 28 H8 1.8621 -2.7492 1.3230 H 1 <0> 0.4019 29 H9 -3.2206 -2.3047 0.9736 H 1 <0> 0.3706 30 H10 -2.7909 -1.0141 -1.5002 H 1 <0> 0.3724 31 H11 3.5588 4.7031 0.1323 H 1 <0> 0.4084 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 16 28 1 25 17 29 1 26 18 30 1 27 19 20 1 28 20 21 2 29 20 22 1 30 20 23 1 31 22 31 1 @MOLECULE ZINC03869916 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.1432 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0847 3 H1 0.5949 -0.3741 -0.8345 H 1 <0> 0.0850 4 C3 -1.4399 -0.5691 -0.0587 C.3 1 <0> 0.0418 5 H2 -2.1215 0.0393 0.5358 H 1 <0> 0.0931 6 C4 -1.2643 -1.9740 0.5675 C.3 1 <0> 0.0651 7 H3 -1.1669 -2.7297 -0.2120 H 1 <0> 0.0927 8 C5 0.0409 -1.8652 1.3794 C.3 1 <0> 0.2708 9 O1 0.5144 -0.5125 1.2525 O.3 1 <0> -0.3297 10 C6 -0.2328 -2.1866 2.8500 C.3 1 <0> 0.1418 11 O2 0.9825 -2.0832 3.5944 O.3 1 <0> -0.7558 12 P1 1.0661 -2.3551 5.1791 P.3 1 <0> 2.2205 13 O3 0.5002 -3.7585 5.4913 O.2 1 <0> -1.1166 14 O4 2.6016 -2.2772 5.6568 O.3 1 <0> -0.8937 15 O5 0.2385 -1.2876 5.9291 O.3 1 <0> -1.1079 16 O6 1.0160 -2.7688 0.8552 O.3 1 <0> -0.5670 17 O7 -2.3657 -2.2808 1.4248 O.3 1 <0> -0.5450 18 O8 -1.8934 -0.6656 -1.4104 O.3 1 <0> -0.5428 19 O9 1.3220 2.0204 0.0003 O.3 1 <0> -0.7510 20 P2 1.6773 3.5907 0.0053 P.3 1 <0> 2.1341 21 O10 0.9548 4.2935 -1.1940 O.2 1 <0> -1.1936 22 O11 1.1965 4.2306 1.3521 O.3 1 <0> -1.1871 23 O12 3.2264 3.7760 -0.1372 O.3 1 <0> -1.1711 24 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0534 25 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0430 26 H6 -0.9629 -1.4809 3.2463 H 1 <0> 0.0711 27 H7 -0.6249 -3.2002 2.9335 H 1 <0> 0.0710 28 H8 1.8621 -2.7492 1.3230 H 1 <0> 0.3963 29 H9 -3.2206 -2.3047 0.9736 H 1 <0> 0.3760 30 H10 -2.7909 -1.0141 -1.5002 H 1 <0> 0.3690 31 H11 2.7274 -2.4315 6.6031 H 1 <0> 0.4086 @BOND 1 1 2 1 2 1 19 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 18 1 11 6 7 1 12 6 8 1 13 6 17 1 14 8 9 1 15 8 10 1 16 8 16 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 12 13 2 22 12 14 1 23 12 15 1 24 14 31 1 25 16 28 1 26 17 29 1 27 18 30 1 28 19 20 1 29 20 21 2 30 20 22 1 31 20 23 1 @MOLECULE ZINC32839034 72 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1541 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1261 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1213 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1211 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1207 6 C6 -2.8272 -4.1229 0.0069 C.3 1 <0> -0.1206 7 C7 -4.2626 -4.6525 0.0178 C.3 1 <0> -0.1206 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1205 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.1206 10 C10 -5.6565 -8.2417 0.0118 C.3 1 <0> -0.1204 11 C11 -7.0918 -8.7713 0.0227 C.3 1 <0> -0.1207 12 C12 -7.0711 -10.3012 0.0143 C.3 1 <0> -0.1204 13 C13 -8.5065 -10.8307 0.0251 C.3 1 <0> -0.1207 14 C14 -8.4857 -12.3606 0.0167 C.3 1 <0> -0.1202 15 C15 -9.9211 -12.8902 0.0276 C.3 1 <0> -0.1192 16 C16 -9.9004 -14.4200 0.0191 C.3 1 <0> -0.1169 17 C17 -11.3358 -14.9496 0.0300 C.3 1 <0> -0.1184 18 C18 -11.3150 -16.4794 0.0216 C.3 1 <0> 0.0593 19 O1 -12.6556 -16.9740 0.0317 O.3 1 <0> -0.3773 20 C19 -12.7491 -18.4000 0.0250 C.3 1 <0> 0.0321 21 C20 -14.2218 -18.8145 0.0368 C.3 1 <0> 0.1064 22 H1 -14.7232 -18.3501 0.8860 H 1 <0> 0.1118 23 C21 -14.3222 -20.3366 0.1553 C.3 1 <0> 0.1096 24 O2 -15.6943 -20.7150 0.2835 O.3 1 <0> -0.7503 25 P1 -16.1718 -22.2455 0.4303 P.3 1 <0> 2.2124 26 O3 -15.4420 -22.9004 1.6242 O.2 1 <0> -1.1096 27 O4 -17.7612 -22.2899 0.6830 O.3 1 <0> -0.8961 28 O5 -15.8346 -23.0167 -0.8653 O.3 1 <0> -1.1070 29 O6 -14.8463 -18.3890 -1.1761 O.3 1 <0> -0.5449 30 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0531 31 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 32 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0532 33 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0602 34 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 35 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 36 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 37 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0604 38 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0604 39 H11 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 40 H12 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0604 41 H13 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0603 42 H14 -2.3000 -4.4840 0.8900 H 1 <0> 0.0603 43 H15 -4.7728 -4.3010 0.9146 H 1 <0> 0.0603 44 H16 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0603 45 H17 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0602 46 H18 -3.7146 -6.5434 0.8924 H 1 <0> 0.0602 47 H19 -6.1874 -6.3604 0.9170 H 1 <0> 0.0603 48 H20 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0603 49 H21 -5.1463 -8.5933 -0.8850 H 1 <0> 0.0601 50 H22 -5.1293 -8.6028 0.8949 H 1 <0> 0.0601 51 H23 -7.6020 -8.4198 0.9195 H 1 <0> 0.0603 52 H24 -7.6190 -8.4102 -0.8604 H 1 <0> 0.0603 53 H25 -6.5609 -10.6527 -0.8825 H 1 <0> 0.0602 54 H26 -6.5439 -10.6622 0.8973 H 1 <0> 0.0602 55 H27 -9.0167 -10.4792 0.9219 H 1 <0> 0.0607 56 H28 -9.0337 -10.4697 -0.8579 H 1 <0> 0.0607 57 H29 -7.9755 -12.7121 -0.8801 H 1 <0> 0.0606 58 H30 -7.9586 -12.7217 0.8998 H 1 <0> 0.0606 59 H31 -10.4313 -12.5386 0.9244 H 1 <0> 0.0624 60 H32 -10.4483 -12.5291 -0.8555 H 1 <0> 0.0625 61 H33 -9.3902 -14.7715 -0.8776 H 1 <0> 0.0627 62 H34 -9.3732 -14.7811 0.9022 H 1 <0> 0.0627 63 H35 -11.8459 -14.5981 0.9268 H 1 <0> 0.0701 64 H36 -11.8629 -14.5885 -0.8531 H 1 <0> 0.0706 65 H37 -10.8048 -16.8309 -0.8752 H 1 <0> 0.0466 66 H38 -10.7878 -16.8405 0.9047 H 1 <0> 0.0469 67 H39 -12.2687 -18.7913 -0.8717 H 1 <0> 0.0555 68 H40 -12.2517 -18.8009 0.9081 H 1 <0> 0.0623 69 H41 -13.8996 -20.7992 -0.7366 H 1 <0> 0.0570 70 H42 -13.7698 -20.6699 1.0339 H 1 <0> 0.0638 71 H43 -14.4506 -18.7641 -1.9747 H 1 <0> 0.3700 72 H44 -18.1191 -23.1829 0.7812 H 1 <0> 0.4146 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 41 1 19 6 42 1 20 7 8 1 21 7 43 1 22 7 44 1 23 8 9 1 24 8 45 1 25 8 46 1 26 9 10 1 27 9 47 1 28 9 48 1 29 10 11 1 30 10 49 1 31 10 50 1 32 11 12 1 33 11 51 1 34 11 52 1 35 12 13 1 36 12 53 1 37 12 54 1 38 13 14 1 39 13 55 1 40 13 56 1 41 14 15 1 42 14 57 1 43 14 58 1 44 15 16 1 45 15 59 1 46 15 60 1 47 16 17 1 48 16 61 1 49 16 62 1 50 17 18 1 51 17 63 1 52 17 64 1 53 18 19 1 54 18 65 1 55 18 66 1 56 19 20 1 57 20 21 1 58 20 67 1 59 20 68 1 60 21 22 1 61 21 23 1 62 21 29 1 63 23 24 1 64 23 69 1 65 23 70 1 66 24 25 1 67 25 26 2 68 25 27 1 69 25 28 1 70 27 72 1 71 29 71 1 @MOLECULE ZINC00388732 23 23 0 0 0 SMALL USER_CHARGES 2-amino-3-(1H-imidazol-4-yl)propan-1-ol @ATOM 1 C1 1.2882 -0.4032 -0.0124 C.2 1 <0> 0.0852 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0251 3 C3 1.2099 1.7842 0.0001 C.cat 1 <0> 0.3427 4 N1 2.0548 0.7308 -0.0136 N.pl3 1 <0> -0.5055 5 H1 3.0539 0.7716 -0.0229 H 1 <0> 0.4881 6 C4 -1.2051 -0.9061 0.0087 C.3 1 <0> -0.0757 7 C5 -2.0973 -0.5554 1.2012 C.3 1 <0> 0.0314 8 H2 -1.5124 -0.6052 2.1196 H 1 <0> 0.1602 9 C6 -3.2570 -1.5502 1.2805 C.3 1 <0> 0.0520 10 O1 -4.0238 -1.2949 2.4589 O.3 1 <0> -0.5792 11 H3 1.6460 -1.4222 -0.0210 H 1 <0> 0.2373 12 H4 1.5006 2.8243 0.0029 H 1 <0> 0.2771 13 H5 -1.7652 -0.7704 -0.9165 H 1 <0> 0.1310 14 H6 -0.8825 -1.9442 0.0892 H 1 <0> 0.1638 15 H7 -3.8925 -1.4382 0.4020 H 1 <0> 0.0824 16 H8 -2.8627 -2.5658 1.3165 H 1 <0> 0.1071 17 H9 -4.7775 -1.8897 2.5743 H 1 <0> 0.4223 18 H10 -3.1751 0.8757 0.1870 H 1 <0> 0.4434 19 H11 -3.1690 1.0833 1.8371 H 1 <0> 0.4616 20 N2 -2.6069 0.8166 1.0304 N.4 1 <0> -0.6476 21 H12 -1.8138 1.4632 0.9461 H 1 <0> 0.4024 22 N3 -0.0150 1.3363 0.0094 N.pl3 1 <0> -0.5129 23 H13 -0.8602 1.9192 0.0206 H 1 <0> 0.4582 @BOND 1 1 4 1 2 1 2 2 3 1 11 1 4 2 6 1 5 2 22 1 6 3 4 1 7 3 12 1 8 3 22 2 9 4 5 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 8 1 14 7 9 1 15 7 20 1 16 9 10 1 17 9 15 1 18 9 16 1 19 10 17 1 20 18 20 1 21 19 20 1 22 20 21 1 23 22 23 1 @MOLECULE ZINC04096261 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4315 1.6631 0.1325 C.2 1 <0> 0.0401 2 C2 0.8620 1.9796 -0.0679 C.2 1 <0> 0.0472 3 N1 1.5321 0.8459 -0.3221 N.pl3 1 <0> -0.4683 4 C3 0.7029 -0.1612 -0.2868 C.cat 1 <0> 0.3138 5 N2 -0.5330 0.3051 -0.0062 N.pl3 1 <0> -0.5014 6 H1 -1.3416 -0.2236 0.0810 H 1 <0> 0.4653 7 C4 1.4530 3.3649 -0.0157 C.3 1 <0> -0.0687 8 C5 1.7970 3.7184 1.4326 C.3 1 <0> 0.1383 9 H2 2.4498 2.9510 1.8487 H 1 <0> 0.1157 10 C6 2.5000 5.0508 1.4711 C.2 1 <0> 0.5328 11 O1 1.8604 6.0697 1.6251 O.2 1 <0> -0.4983 12 N3 3.8395 5.1102 1.3343 N.am 1 <0> -0.5977 13 C7 4.7247 3.9684 1.0407 C.3 1 <0> 0.0948 14 C8 5.9795 4.5977 0.3856 C.3 1 <0> -0.1349 15 C9 6.1249 5.9148 1.1926 C.3 1 <0> -0.1267 16 C10 4.6593 6.3255 1.4469 C.3 1 <0> 0.1166 17 H3 4.5626 6.7465 2.4476 H 1 <0> 0.1097 18 C11 4.2216 7.3360 0.4181 C.2 1 <0> 0.5124 19 O2 3.3125 7.0742 -0.3406 O.2 1 <0> -0.5250 20 N4 4.8406 8.5308 0.3413 N.am 1 <0> -0.8516 21 N5 0.5657 3.7929 2.2228 N.am 1 <0> -0.7106 22 C12 0.0390 2.6733 2.7571 C.2 1 <0> 0.5061 23 O3 0.5845 1.6040 2.5838 O.2 1 <0> -0.5314 24 C13 -1.2277 2.7500 3.5699 C.3 1 <0> 0.1139 25 H4 -1.9313 3.4414 3.1064 H 1 <0> 0.1200 26 C14 -0.9100 3.1983 5.0137 C.3 1 <0> -0.1213 27 C15 -0.7617 1.8411 5.7398 C.3 1 <0> -0.1588 28 C16 -1.5802 0.8818 4.9040 C.2 1 <0> 0.5292 29 O4 -1.9559 -0.2117 5.2699 O.2 1 <0> -0.5143 30 N6 -1.8320 1.4184 3.6954 N.am 1 <0> -0.7163 31 H5 -1.2338 2.3484 0.3631 H 1 <0> 0.2142 32 H6 0.9621 -1.1961 -0.4548 H 1 <0> 0.2643 33 H7 2.3581 3.3969 -0.6223 H 1 <0> 0.1113 34 H8 0.7304 4.0831 -0.4032 H 1 <0> 0.1259 35 H9 4.9960 3.4522 1.9615 H 1 <0> 0.0825 36 H10 4.2396 3.2807 0.3480 H 1 <0> 0.0726 37 H11 6.8524 3.9588 0.5199 H 1 <0> 0.0978 38 H12 5.8070 4.8037 -0.6708 H 1 <0> 0.0824 39 H13 6.6476 5.7357 2.1322 H 1 <0> 0.0971 40 H14 6.6388 6.6738 0.6028 H 1 <0> 0.0942 41 H15 5.5677 8.7403 0.9482 H 1 <0> 0.4034 42 H16 4.5589 9.1813 -0.3208 H 1 <0> 0.4078 43 H17 0.1294 4.6481 2.3614 H 1 <0> 0.4211 44 H18 0.0208 3.7642 5.0506 H 1 <0> 0.0969 45 H19 -1.7334 3.7768 5.4326 H 1 <0> 0.1055 46 H20 0.2834 1.5323 5.7614 H 1 <0> 0.1081 47 H21 -1.1630 1.9038 6.7513 H 1 <0> 0.1137 48 H22 -2.3461 0.9828 2.9976 H 1 <0> 0.4089 49 H23 2.4829 0.7843 -0.5038 H 1 <0> 0.4616 @BOND 1 1 5 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 2 7 3 49 1 8 4 5 1 9 4 32 1 10 5 6 1 11 7 8 1 12 7 33 1 13 7 34 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 2 18 10 12 am 19 12 16 1 20 12 13 1 21 13 14 1 22 13 35 1 23 13 36 1 24 14 15 1 25 14 37 1 26 14 38 1 27 15 16 1 28 15 39 1 29 15 40 1 30 16 17 1 31 16 18 1 32 18 19 2 33 18 20 am 34 20 41 1 35 20 42 1 36 21 22 am 37 21 43 1 38 22 23 2 39 22 24 1 40 24 25 1 41 24 30 1 42 24 26 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 29 2 50 28 30 am 51 30 48 1